C=C(C)CC(NS(=O)(=O)C1=CC=CC(C(F)F)=C1)C(=O)[O-]	REAL300017045394	0	35	-1.0	-44.35	322.46	5.16	-39.19
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017045395	0	35	-1.0	-38.71	346.36	5.79	-32.92
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C(=O)[O-]	REAL300017045396	0	35	-1.0	-48.66	330.56	5.36	-43.30
C=C(C)CC(NS(=O)(=O)C1=CC(C)=CC(Br)=C1)C(=O)[O-]	REAL300017045397	0	35	-1.0	-41.68	331.35	5.51	-36.17
C=C(C)CC(NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCC)C(=O)[O-]	REAL300017045398	0	43	-1.0	-67.48	358.23	2.50	-64.98
C=C(C)CC(NS(=O)(=O)C1=CC=CC=C1SC)C(=O)[O-]	REAL300017045399	0	36	-1.0	-44.92	320.44	5.44	-39.48
C=C(C)CC(NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C)C(=O)[O-]	REAL300017045400	0	43	-1.0	-73.69	364.07	3.49	-70.20
C=C(C)CC(NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C(=O)[O-]	REAL300017045401	0	44	-1.0	-59.74	371.32	3.60	-56.14
C=C(C)CC(NS(=O)(=O)C1=CC(F)=C(OC)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017045402	0	38	-1.0	-39.81	352.14	5.06	-34.75
C=C(C)CC(NS(=O)(=O)C1=CC=C(NC(=O)OC)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017045403	0	42	-1.0	-53.43	376.41	3.60	-49.83
C=C(C)CC(NS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017045404	0	43	-1.0	-56.78	386.65	6.04	-50.74
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)OC)C=C1OC)C(=O)[O-]	REAL300017045405	0	42	-1.0	-54.53	364.74	4.94	-49.59
C=C(C)CC(NS(=O)(=O)C1=CC(Br)=C(F)C=C1C)C(=O)[O-]	REAL300017045406	0	35	-1.0	-52.28	320.48	5.92	-46.36
C=C(C)CC(NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017045407	0	40	-1.0	-48.63	342.87	6.04	-42.59
C=C(C)CC(NS(=O)(=O)CC1=CC=CC2=CC=CN=C21)C(=O)[O-]	REAL300017045408	0	40	-1.0	-52.47	349.81	5.44	-47.03
C=C(C)CC(NS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)[O-]	REAL300017045409	0	38	-1.0	-61.62	324.10	0.34	-61.28
C=C(C)CC(NS(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C)C(=O)[O-]	REAL300017045410	0	42	-1.0	-46.71	371.14	5.19	-41.52
C=C(C)CC(NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)C(=O)[O-]	REAL300017045411	0	37	-1.0	-58.87	335.00	4.54	-54.33
C=C(C)CC(NS(=O)(=O)C1=C(F)C=C(OC)C=C1F)C(=O)[O-]	REAL300017045412	0	36	-1.0	-43.78	326.18	3.80	-39.98
C=C(C)CC([N-]S(=O)(=O)C1=C(F)C=C(OC)C=C1F)C(=O)[O-]	REAL300017045412	1	35	-2.0	-133.06	326.42	3.54	-129.52
C=C(C)CC(NS(=O)(=O)C1=CC=C(OCC)C=C1C)C(=O)[O-]	REAL300017045413	0	42	-1.0	-53.60	346.37	5.08	-48.52
C=C(C)CC(NS(=O)(=O)C1=CC=CC(S(=O)(=O)NC)=C1)C(=O)[O-]	REAL300017045414	0	40	-1.0	-50.50	364.84	0.39	-50.11
C=C(C)CC(NS(=O)(=O)C1=CC=CC(C)=C1C(=O)OC)C(=O)[O-]	REAL300017045415	0	41	-1.0	-66.45	353.57	6.05	-60.40
C=C(C)CC(NS(=O)(=O)C1=CC=CC=C1OC(F)F)C(=O)[O-]	REAL300017045416	0	36	-1.0	-55.25	317.08	4.57	-50.68
C=C(C)CC(NS(=O)(=O)C1=CC=C(SC)C=C1)C(=O)[O-]	REAL300017045417	0	36	-1.0	-52.03	328.10	5.25	-46.78
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)OCCC)C=C1)C(=O)[O-]	REAL300017045418	0	44	-1.0	-50.56	386.02	6.60	-43.96
C=C(C)CC(NS(=O)(=O)C1=CC=C(NC(=O)CC)C=C1)C(=O)[O-]	REAL300017045419	0	42	-1.0	-57.56	364.83	3.90	-53.66
C=C(C)CC(NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017045420	0	38	-1.0	-42.71	352.31	5.97	-36.74
C=C(C)CC(NS(=O)(=O)N(CC)CC1=CC=CC=C1)C(=O)[O-]	REAL300017045421	0	43	-1.0	-40.96	359.05	6.06	-34.90
C=C(C)CC(NS(=O)(=O)C1=CN(CC)C(C)=N1)C(=O)[O-]	REAL300017045422	0	38	-1.0	-50.68	336.17	4.06	-46.62
C=C(C)CC(NS(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017045423	0	31	-1.0	-40.96	310.59	3.23	-37.73
C=C(C)CC(NS(=O)(=O)C1=CC=CC2=C1OCCO2)C(=O)[O-]	REAL300017045424	0	38	-1.0	-47.90	331.83	4.04	-43.86
C=C(C)CC(NS(=O)(=O)C1=CC=CC2=NC=CC=C21)C(=O)[O-]	REAL300017045425	0	37	-1.0	-45.83	326.11	4.77	-41.06
C=C(C)CC(NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1)C(=O)[O-]	REAL300017045426	0	44	-1.0	-45.66	378.51	6.13	-39.53
C=C(C)CC(NS(=O)(=O)C1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017045427	0	32	-1.0	-46.52	300.57	4.49	-42.03
C=C(C)CC([N-]S(=O)(=O)C1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017045427	1	31	-2.0	-136.21	300.21	4.07	-132.14
C=C(C)CC(NS(=O)(=O)C1=CC(Br)=CC=C1F)C(=O)[O-]	REAL300017045428	0	32	-1.0	-53.21	309.78	4.82	-48.39
C=C(C)CC(NS(=O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017045429	0	38	-1.0	-55.17	341.39	5.85	-49.32
C=C(C)CC(NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300017045430	0	38	-1.0	-46.77	363.72	5.02	-41.75
C=C(C)CC(NS(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C)C(=O)[O-]	REAL300017045431	0	40	-1.0	-49.98	354.17	3.91	-46.07
C=C(C)CC(NS(=O)(=O)CC1=CC=C(Br)C=C1F)C(=O)[O-]	REAL300017045432	0	35	-1.0	-57.33	336.97	5.73	-51.60
C=C(C)CC(NS(=O)(=O)C1=CN=C2ON=C(C)C2=C1)C(=O)[O-]	REAL300017045433	0	36	-1.0	-47.91	327.61	1.18	-46.73
C=C(C)CC(NS(=O)(=O)C1=CC=C(CCCCl)C=C1)C(=O)[O-]	REAL300017045434	0	41	-1.0	-55.75	369.47	7.07	-48.68
C=C(C)CC(NS(=O)(=O)C1=CC=CC(COC)=C1)C(=O)[O-]	REAL300017045435	0	39	-1.0	-54.75	341.88	4.00	-50.75
C=C(C)CC(NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017045436	0	34	-1.0	-56.54	325.52	5.49	-51.05
C=C(C)CC(NS(=O)(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C1)C(=O)[O-]	REAL300017045437	0	41	-1.0	-60.82	370.27	4.73	-56.09
C=C(C)CC(NS(=O)(=O)C1=CC(F)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017045438	0	38	-1.0	-62.56	327.83	5.26	-57.30
C=C(C)CC(NS(=O)(=O)CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017045439	0	35	-1.0	-55.07	323.89	5.42	-49.65
C=C(C)CC(NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1)C(=O)[O-]	REAL300017045440	0	44	-1.0	-69.87	384.66	2.71	-67.16
C=C(C)CC(NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL300017045441	0	39	-1.0	-38.99	355.62	4.69	-34.30
C=C(C)CC(NS(=O)(=O)C1=CC(Br)=CC=C1Cl)C(=O)[O-]	REAL300017045442	0	32	-1.0	-52.38	314.10	5.25	-47.13
C=C(C)CC(NS(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C)C(=O)[O-]	REAL300017045443	0	40	-1.0	-41.31	359.89	1.77	-39.54
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C)C(=O)[O-]	REAL300017045444	0	37	-2.0	-111.95	327.70	5.93	-106.02
C=C(C)CC(NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045445	0	34	-2.0	-112.90	331.65	5.38	-107.52
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017045446	0	41	-2.0	-95.77	371.66	3.51	-92.26
C=C(C)CC(NS(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017045447	0	42	-2.0	-103.31	374.48	6.02	-97.29
C=C(C)CC(NS(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017045448	0	41	-2.0	-117.37	366.74	5.46	-111.91
C=C(C)CC(NS(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017045449	0	41	-2.0	-115.07	366.64	4.91	-110.16
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017045450	0	40	-2.0	-99.25	342.62	5.97	-93.28
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C)C(=O)[O-]	REAL300017045451	0	38	-2.0	-119.58	333.13	3.52	-116.06
C=C(C)CC(NS(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045452	0	42	-2.0	-116.21	375.43	4.61	-111.60
C=C(C)CC(NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1)C(=O)[O-]	REAL300017045453	0	45	-2.0	-93.92	393.36	5.81	-88.11
C=C(C)CC(NS(=O)(=O)C1=CC=C(OCC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045454	0	41	-2.0	-105.07	364.49	5.78	-99.29
C=C(C)CC(NS(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045455	0	31	-2.0	-102.33	328.84	4.68	-97.65
C=C(C)CC(NS(=O)(=O)C1=CSC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045456	0	31	-2.0	-105.81	308.34	3.81	-102.00
C=C(C)CC(NS(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045457	0	34	-2.0	-108.19	321.52	3.94	-104.25
C=C(C)CC(NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045458	0	40	-2.0	-114.85	359.27	4.57	-110.28
C=C(C)CC(NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017045459	0	44	-2.0	-97.59	394.86	6.07	-91.52
C=C(C)CC(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017045460	0	38	-2.0	-95.67	363.50	5.56	-90.11
C=C(C)CC(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017045461	0	41	-2.0	-97.58	367.64	5.73	-91.85
C=C(C)CC(NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017045462	0	47	-2.0	-99.51	410.00	6.67	-92.84
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045463	0	34	-2.0	-105.74	344.77	5.64	-100.10
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C(=O)[O-]	REAL300017045464	0	34	-2.0	-98.60	343.47	5.84	-92.76
C=C(C)CC(NS(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017045465	0	31	-2.0	-96.09	316.06	4.29	-91.80
C=C(C)CC(NS(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017045466	0	40	-2.0	-101.14	341.74	6.13	-95.01
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C)C(=O)[O-]	REAL300017045467	0	37	-2.0	-98.30	324.72	5.48	-92.82
C=C(C)CC(NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045468	0	34	-2.0	-102.52	338.41	5.40	-97.12
C=C(C)CC(NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045469	0	34	-2.0	-102.25	325.76	4.90	-97.35
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017045470	0	34	-2.0	-100.92	331.77	5.49	-95.43
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017045471	0	34	-2.0	-96.59	320.98	4.80	-91.79
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C)C(=O)[O-]	REAL300017045472	0	37	-2.0	-112.11	336.96	5.88	-106.23
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045473	0	34	-2.0	-107.73	337.80	5.33	-102.40
C=C(C)CC(NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045474	0	34	-2.0	-106.84	337.45	5.25	-101.59
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F)C(=O)[O-]	REAL300017045475	0	37	-2.0	-111.88	337.16	5.44	-106.44
C=C(C)CC(NS(=O)(=O)C1=CC=C(F)C(C(=O)OCC)=C1)C(=O)[O-]	REAL300017045476	0	41	-1.0	-49.59	368.09	5.85	-43.74
C=C(C)CC(NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C(=O)[O-]	REAL300017045477	0	40	-1.0	-62.11	341.98	4.52	-57.59
C=C(C)CC(NS(=O)(=O)C1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017045478	0	32	-1.0	-53.15	299.23	4.69	-48.46
C=C(C)CC(NS(=O)(=O)C1=CC=CC=C1C(=O)N(C)CCCC)C(=O)[O-]	REAL300017045479	0	51	-1.0	-63.46	416.08	7.74	-55.72
C=C(C)CC(NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017045480	0	35	-1.0	-45.26	336.80	5.80	-39.46
C=C(C)CC(NS(=O)(=O)C1=CC=C(C#N)C=C1Cl)C(=O)[O-]	REAL300017045481	0	33	-1.0	-49.77	313.46	5.45	-44.32
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1F)C(=O)[O-]	REAL300017045482	0	39	-1.0	-53.94	359.51	3.76	-50.18
C=C(C)CC(NS(=O)(=O)C1=CC=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017045483	0	40	-1.0	-45.79	347.68	4.87	-40.92
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1Cl)C(=O)[O-]	REAL300017045484	0	36	-1.0	-51.86	338.58	4.62	-47.24
C=C(C)CC(NS(=O)(=O)C1=C(CC)C=CC=C1CC)C(=O)[O-]	REAL300017045485	0	44	-1.0	-42.33	347.99	7.45	-34.88
C=C(C)CC(NS(=O)(=O)C1=CC(C)=CC(S(C)(=O)=O)=C1C)C(=O)[O-]	REAL300017045486	0	44	-1.0	-41.82	372.62	3.09	-38.73
C=C(C)CC(NS(=O)(=O)C1=CSC(C(=O)OC)=C1)C(=O)[O-]	REAL300017045487	0	35	-1.0	-42.65	335.76	3.90	-38.75
C=C(C)CC(NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017045488	0	41	-1.0	-59.34	362.96	6.52	-52.82
C=C(C)CC(NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300017045489	0	43	-1.0	-52.52	393.32	7.59	-44.93
C=C(C)CC(NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300017045490	0	38	-1.0	-48.77	343.70	5.34	-43.43
C=C(C)CC(NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300017045491	0	38	-1.0	-45.24	371.78	5.41	-39.83
C=C(C)CC(NS(=O)(=O)C1=CC=CC(C(=O)OC)=C1C)C(=O)[O-]	REAL300017045492	0	41	-1.0	-53.07	345.08	5.39	-47.68
C=C(C)CC(NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017045493	0	34	-1.0	-37.32	338.17	5.53	-31.79
C=C(C)CC(NS(=O)(=O)C1=CC(Br)=CC(F)=C1OC)C(=O)[O-]	REAL300017045494	0	36	-1.0	-48.98	339.47	5.35	-43.63
C=C(C)CC(NS(=O)(=O)C1=C(C)N(C(C)C)N=C1C)C(=O)[O-]	REAL300017045495	0	44	-1.0	-50.88	360.86	4.79	-46.09
C=C(C)CC(NS(=O)(=O)C1CCN(C(=O)OCC)CC1)C(=O)[O-]	REAL300017045496	0	46	-1.0	-57.89	377.59	3.89	-54.00
C=C(C)CC(NS(=O)(=O)C1=CC=C(C2=COC(C)=N2)C=C1)C(=O)[O-]	REAL300017045497	0	41	-1.0	-55.07	364.41	3.26	-51.81
C=C(C)CC(NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017045498	0	31	-1.0	-45.87	315.00	3.28	-42.59
C=C(C)CC(NS(=O)(=O)C1=CC2=CC=CC=C2O1)C(=O)[O-]	REAL300017045499	0	35	-1.0	-56.39	319.20	4.67	-51.72
C=C(C)CC([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C(=O)[O-]	REAL300017045499	1	34	-2.0	-132.82	310.53	5.09	-127.73
C=C(C)CC(NS(=O)(=O)C1=CC=C2OCOC2=C1)C(=O)[O-]	REAL300017045500	0	35	-1.0	-44.55	316.94	2.93	-41.62
C=C(C)CC(NS(=O)(=O)C1=CC=C2OCCCC2=C1)C(=O)[O-]	REAL300017045501	0	40	-1.0	-45.55	343.97	4.92	-40.63
C=C(C)CC(NS(=O)(=O)C1=CC(OC)=CC=C1Cl)C(=O)[O-]	REAL300017045502	0	36	-1.0	-55.78	323.63	3.93	-51.85
C=C(C)CC(NS(=O)(=O)C1=C(C(=O)OC)SC2=CC=CC=C21)C(=O)[O-]	REAL300017045503	0	41	-1.0	-51.27	371.88	6.87	-44.40
C=C(C)CC(NS(=O)(=O)C1=CC=C(CC(=O)OC)C=C1)C(=O)[O-]	REAL300017045504	0	41	-1.0	-59.26	364.79	5.67	-53.59
C=C(C)CC(NS(=O)(=O)C1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017045505	0	39	-1.0	-43.31	331.51	6.01	-37.30
C=C(C)CC(NS(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1)C(=O)[O-]	REAL300017045506	0	42	-1.0	-47.91	372.86	6.06	-41.85
C=C(C)CC(NS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017045507	0	50	-1.0	-46.87	421.63	6.17	-40.70
C=C(C)CC(NS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017045508	0	50	-1.0	-56.17	421.58	6.06	-50.11
C=C(C)CC(NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017045509	0	47	-1.0	-56.23	407.32	5.35	-50.88
C=C(C)CC(NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1)C(=O)[O-]	REAL300017045510	0	34	-1.0	-39.71	327.92	4.62	-35.09
C=C(C)CC(NS(=O)(=O)C1=CC=C2CCN(C(C)=O)C2=C1)C(=O)[O-]	REAL300017045511	0	43	-1.0	-74.70	366.99	5.27	-69.43
C=C(C)CC(NS(=O)(=O)C1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017045512	0	32	-1.0	-50.84	312.23	5.18	-45.66
C=C(C)CC(NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1)C(=O)[O-]	REAL300017045513	0	32	-1.0	-47.31	323.84	5.29	-42.02
C=C(C)CC(NS(=O)(=O)C1=C(C)C=C(C)C=C1OC)C(=O)[O-]	REAL300017045514	0	42	-1.0	-46.73	347.04	5.77	-40.96
C=C(C)CC(NS(=O)(=O)C1=CC=C(C#N)C(C)=C1)C(=O)[O-]	REAL300017045515	0	36	-1.0	-50.87	326.91	5.22	-45.65
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)OC)C(F)=C1)C(=O)[O-]	REAL300017045516	0	38	-1.0	-49.74	346.99	4.90	-44.84
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=CC=C1OC)C(=O)[O-]	REAL300017045517	0	36	-1.0	-44.25	335.24	4.67	-39.58
C=C(C)CC(NS(=O)(=O)C1=CC(OC)=CC=C1C)C(=O)[O-]	REAL300017045518	0	39	-1.0	-58.66	325.39	4.11	-54.55
C=C(C)CC(NS(=O)(=O)C1=CC=C(C#N)C(Br)=C1)C(=O)[O-]	REAL300017045519	0	33	-1.0	-47.71	327.20	5.26	-42.45
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1C)C(=O)[O-]	REAL300017045520	0	39	-1.0	-49.29	343.39	4.67	-44.62
C=C(C)CC(NS(=O)(=O)C1=C(C)C(Cl)=C(C(=O)OC)S1)C(=O)[O-]	REAL300017045521	0	38	-1.0	-50.89	353.97	4.54	-46.35
C=C(C)CC(NS(=O)(=O)C1=CC=C(NC(C)=O)C(F)=C1)C(=O)[O-]	REAL300017045522	0	39	-1.0	-55.36	348.07	3.26	-52.10
C=C(C)CC(NS(=O)(=O)C1=CC(OC)=C(OC)C=C1Cl)C(=O)[O-]	REAL300017045523	0	40	-1.0	-52.68	353.01	3.80	-48.88
C=C(C)CC(NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1)C(=O)[O-]	REAL300017045524	0	36	-1.0	-51.26	332.18	4.01	-47.25
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1)C(=O)[O-]	REAL300017045525	0	35	-1.0	-50.49	332.04	5.28	-45.21
C=C(C)CC(NS(=O)(=O)C1=CC=C(S(=O)(=O)NC)C(C)=C1)C(=O)[O-]	REAL300017045526	0	43	-1.0	-56.28	379.58	1.19	-55.09
C=C(C)CC(NS(=O)(=O)C1=CC=C2SC(C(=O)OCC)=CC2=C1)C(=O)[O-]	REAL300017045527	0	44	-1.0	-45.20	405.52	7.31	-37.89
C=C(C)CC(NS(=O)(=O)C1=CC=CC(CC#N)=C1)C(=O)[O-]	REAL300017045528	0	36	-1.0	-61.64	330.32	5.37	-56.27
C=C(C)CC(NS(=O)(=O)C1=CC=C(OC)C=C1Br)C(=O)[O-]	REAL300017045529	0	36	-1.0	-51.86	324.28	4.56	-47.30
C=C(C)CC(NS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1)C(=O)[O-]	REAL300017045530	0	37	-1.0	-55.98	343.64	-0.16	-56.14
C=C(C)CC(NS(=O)(=O)C1=CC2=C(C=C1C)OCO2)C(=O)[O-]	REAL300017045531	0	38	-1.0	-41.69	326.40	3.70	-37.99
C=C(C)CC(NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1OC)C(=O)[O-]	REAL300017045532	0	38	-1.0	-47.97	339.04	5.56	-42.41
C=C(C)CC(NS(=O)(=O)C1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017045533	0	32	-1.0	-49.08	308.66	5.54	-43.54
C=C(C)CC(NS(=O)(=O)C1=C(C)C=C(F)C=C1C)C(=O)[O-]	REAL300017045534	0	38	-1.0	-39.73	320.51	5.77	-33.96
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=CC=C1Br)C(=O)[O-]	REAL300017045535	0	32	-1.0	-52.17	314.16	5.26	-46.91
C=C(C)CC(NS(=O)(=O)C1=CC2=C(C=C1OC)NC(=O)CO2)C(=O)[O-]	REAL300017045536	0	42	-1.0	-58.52	358.27	1.57	-56.95
C=C(C)CC(NS(=O)(=O)C1=CC=C(C#N)S1)C(=O)[O-]	REAL300017045537	0	30	-1.0	-38.46	301.16	3.81	-34.65
C=C(C)CC(NS(=O)(=O)C1=CC=CC2=NSN=C21)C(=O)[O-]	REAL300017045538	0	33	-1.0	-54.78	305.63	2.97	-51.81
C=C(C)CC(NS(=O)(=O)C1=CN=CC(OC)=C1)C(=O)[O-]	REAL300017045539	0	35	-1.0	-51.82	311.61	1.73	-50.09
C=C(C)CC(NS(=O)(=O)C1=CC=CC(Br)=C1F)C(=O)[O-]	REAL300017045540	0	32	-1.0	-44.85	316.45	4.99	-39.86
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)OC)C(OC)=C1)C(=O)[O-]	REAL300017045541	0	42	-1.0	-52.11	369.99	4.89	-47.22
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017045542	0	36	-1.0	-46.55	341.88	1.55	-45.00
C=C(C)CC(NS(=O)(=O)C1=CC=CC(OCC)=C1)C(=O)[O-]	REAL300017045543	0	39	-1.0	-45.39	342.24	4.49	-40.90
C=C(C)CC(NS(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2)C(=O)[O-]	REAL300017045544	0	43	-1.0	-47.39	350.92	5.96	-41.43
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1)C(=O)[O-]	REAL300017045545	0	36	-1.0	-52.76	343.36	5.53	-47.23
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017045546	0	34	-2.0	-100.78	341.92	5.96	-94.82
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017045547	0	38	-2.0	-110.86	346.95	4.68	-106.18
C=C(C)CC(NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045548	0	35	-2.0	-117.97	325.18	2.80	-115.17
C=C(C)CC(NS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017045549	0	38	-2.0	-100.98	346.89	6.19	-94.79
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017045550	0	34	-2.0	-109.16	326.10	5.34	-103.82
C=C(C)CC(NS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017045551	0	40	-2.0	-98.20	359.95	6.37	-91.83
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F)C(=O)[O-]	REAL300017045552	0	34	-2.0	-102.84	319.72	5.01	-97.83
C=C(C)CC(NS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017045553	0	37	-2.0	-100.52	338.80	5.54	-94.98
C=C(C)CC(NS(=O)(=O)C1=CC=C(OC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045554	0	38	-2.0	-122.72	343.42	4.84	-117.88
C=C(C)CC(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017045555	0	38	-2.0	-97.79	347.56	5.05	-92.74
C=C(C)CC(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017045556	0	38	-2.0	-96.49	353.46	5.12	-91.37
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F)C(=O)[O-]	REAL300017045557	0	34	-2.0	-102.41	321.81	5.06	-97.35
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017045558	0	34	-2.0	-94.23	328.71	5.17	-89.06
C=C(C)CC(NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017045559	0	37	-2.0	-118.89	343.71	5.59	-113.30
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017045560	0	42	-2.0	-98.58	380.22	6.16	-92.42
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017045561	0	34	-2.0	-97.89	328.34	4.98	-92.91
C=C(C)CC([N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017045561	1	33	-3.0	-192.63	323.60	5.24	-187.39
C=C(C)CC(NS(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045562	0	40	-2.0	-112.19	356.59	6.01	-106.18
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017045563	0	36	-2.0	-98.40	347.54	5.49	-92.91
C=C(C)CC(NS(=O)(=O)C1=CC(OC)=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017045564	0	38	-2.0	-97.33	349.75	5.25	-92.08
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017045565	0	34	-2.0	-93.64	332.47	5.27	-88.37
C=C(C)CC(NS(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045566	0	37	-2.0	-109.03	341.94	5.44	-103.59
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F)C(=O)[O-]	REAL300017045567	0	37	-2.0	-110.81	335.38	5.38	-105.43
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl)C(=O)[O-]	REAL300017045568	0	37	-2.0	-112.95	340.36	6.10	-106.85
C=C(C)CC(NS(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045569	0	37	-2.0	-106.92	350.59	5.79	-101.13
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017045570	0	37	-2.0	-104.53	336.04	5.84	-98.69
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=C(OC)C=C1Cl)C(=O)[O-]	REAL300017045571	0	38	-2.0	-108.95	355.79	5.46	-103.49
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F)C(=O)[O-]	REAL300017045572	0	38	-2.0	-102.06	363.41	5.22	-96.84
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017045573	0	36	-2.0	-96.13	326.21	5.85	-90.28
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017045574	0	31	-2.0	-105.90	311.36	3.95	-101.95
C=C(C)CC(NS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017045575	0	37	-2.0	-102.10	337.45	5.61	-96.49
C=C(C)CC(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045576	0	36	-2.0	-118.72	342.70	5.85	-112.87
C=C(C)CC(NS(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C)C(=O)[O-]	REAL300017045577	0	46	-2.0	-122.73	380.61	7.58	-115.15
C=C(C)CC(NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-])C(=O)[O-]	REAL300017045578	0	36	-2.0	-104.65	333.02	6.97	-97.68
C=C(C)CC(NS(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045579	0	43	-2.0	-108.15	359.13	6.29	-101.86
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045580	0	37	-2.0	-110.44	350.83	5.86	-104.58
C=C(C)CC(NS(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045581	0	37	-2.0	-111.16	344.08	5.50	-105.66
C=C(C)CC(NS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045582	0	40	-2.0	-126.43	360.39	6.96	-119.47
C=C(C)CC(NS(=O)(=O)C1=CC=CC(Cl)=C1C#N)C(=O)[O-]	REAL300017045583	0	33	-1.0	-53.64	311.77	4.71	-48.93
C=C(C)CC(NS(=O)(=O)C1=CC(C#N)=CC=C1C)C(=O)[O-]	REAL300017045584	0	36	-1.0	-57.62	316.42	5.21	-52.41
C=C(C)CC(NS(=O)(=O)C1=CC=C(OC)C(C(=O)N(C)C)=C1)C(=O)[O-]	REAL300017045585	0	46	-1.0	-53.91	390.54	3.81	-50.10
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017045586	0	40	-1.0	-43.59	362.42	5.35	-38.24
C=C(C)CC(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017045587	0	37	-1.0	-48.74	330.93	5.54	-43.20
C=C(C)CC(NS(=O)(=O)C1=CC(C)=CC=C1Br)C(=O)[O-]	REAL300017045588	0	35	-1.0	-54.75	318.12	5.46	-49.29
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)OC)=CO1)C(=O)[O-]	REAL300017045589	0	35	-1.0	-53.08	328.29	3.08	-50.00
C=C(C)CC([N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1)C(=O)[O-]	REAL300017045589	1	34	-2.0	-129.77	323.23	3.30	-126.47
C=C(C)CC(NS(=O)(=O)C1=CN(C2=CC=CC=C2OC)N=C1)C(=O)[O-]	REAL300017045590	0	43	-1.0	-58.10	377.18	4.98	-53.12
C=C(C)CC(NS(=O)(=O)C1=CN=C2C=CSC2=C1)C(=O)[O-]	REAL300017045591	0	34	-1.0	-52.54	318.86	3.73	-48.81
C=C(C)CC(NS(=O)(=O)C1=CC=C(N(C)C(C)=O)C=C1)C(=O)[O-]	REAL300017045592	0	42	-1.0	-61.37	366.03	4.87	-56.50
C=C(C)CC(NS(=O)(=O)C1=C(OC)C=CS1)C(=O)[O-]	REAL300017045593	0	33	-1.0	-59.80	296.82	2.62	-57.18
C=C(C)CC(NS(=O)(=O)C1=CC=C(C)C(NC(C)=O)=C1)C(=O)[O-]	REAL300017045594	0	42	-1.0	-70.32	361.53	3.94	-66.38
C=C(C)CC(NS(=O)(=O)CCCC(F)(F)F)C(=O)[O-]	REAL300017045595	0	34	-1.0	-37.94	310.85	3.82	-34.12
C=C(C)CC(NS(=O)(=O)CC1=NOC2=CC=CC=C21)C(=O)[O-]	REAL300017045596	0	37	-1.0	-56.71	334.75	4.23	-52.48
C=C(C)CC(NS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2)C(=O)[O-]	REAL300017045597	0	38	-1.0	-55.45	324.31	2.12	-53.33
C=C(C)CC(NS(=O)(=O)C1=CC=C2CCCN(C)C2=C1)C(=O)[O-]	REAL300017045598	0	44	-1.0	-53.79	361.93	4.77	-49.02
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1)C(=O)[O-]	REAL300017045599	0	34	-1.0	-50.31	322.58	3.41	-46.90
C=C(C)CC(NS(=O)(=O)C1=CC(C)=CC=C1Cl)C(=O)[O-]	REAL300017045600	0	35	-1.0	-43.73	322.40	5.68	-38.05
C=C(C)CC(NS(=O)(=O)C1=C(OC)C=CC=C1OC)C(=O)[O-]	REAL300017045601	0	40	-1.0	-62.47	339.08	4.79	-57.68
C=C(C)CC(NS(=O)(=O)C1=CN=C(Cl)C(C)=C1)C(=O)[O-]	REAL300017045602	0	34	-1.0	-40.44	319.28	3.46	-36.98
C=C(C)CC(NS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1)C(=O)[O-]	REAL300017045603	0	38	-1.0	-43.86	342.29	3.33	-40.53
C=C(C)CC(NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017045604	0	31	-1.0	-39.16	311.74	4.02	-35.14
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017045605	0	41	-1.0	-44.68	363.88	5.91	-38.77
C=C(C)CC(NS(=O)(=O)C1=CC=CC(C)=C1C#N)C(=O)[O-]	REAL300017045606	0	36	-1.0	-56.92	318.19	4.69	-52.23
C=C(C)CC(NS(=O)(=O)C1=CC(OC)=CC(OC)=C1)C(=O)[O-]	REAL300017045607	0	40	-1.0	-55.85	347.06	2.81	-53.04
C=C(C)CC(NS(=O)(=O)C1=CC(C#N)=CC=C1Cl)C(=O)[O-]	REAL300017045608	0	33	-1.0	-54.87	313.30	5.03	-49.84
C=C(C)CC(NS(=O)(=O)C1=CC=C2C(=C1)N=CN2C)C(=O)[O-]	REAL300017045609	0	38	-1.0	-57.24	336.00	5.56	-51.68
C=C(C)CC(NS(=O)(=O)C1=C(C)C=CC2=CC=CN=C21)C(=O)[O-]	REAL300017045610	0	40	-1.0	-60.83	334.44	5.85	-54.98
C=C(C)CC(NS(=O)(=O)C1=CC=C(CC)C(CC)=C1)C(=O)[O-]	REAL300017045611	0	44	-1.0	-54.49	363.77	6.93	-47.56
C=C(C)CC(NS(=O)(=O)C1=C(C)C=C([N+](=O)[O-])C=C1C)C(=O)[O-]	REAL300017045612	0	40	-1.0	-38.92	342.85	6.45	-32.47
C=C(C)CC(NS(=O)(=O)C1=CC=CC(C)=C1Cl)C(=O)[O-]	REAL300017045613	0	35	-1.0	-53.57	311.81	5.36	-48.21
C=C(C)CC(NS(=O)(=O)C1=C(C)OC(C(=O)OC)=C1)C(=O)[O-]	REAL300017045614	0	38	-1.0	-43.48	347.81	3.78	-39.70
C=C(C)CC(NS(=O)(=O)C1=CC(C)=C(C)S1)C(=O)[O-]	REAL300017045615	0	35	-1.0	-43.49	321.59	4.64	-38.85
C=C(C)CC(NS(=O)(=O)C1=C(C)C=CC=C1F)C(=O)[O-]	REAL300017045616	0	35	-1.0	-45.25	305.11	5.06	-40.19
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=CN=C1N)C(=O)[O-]	REAL300017045617	0	33	-1.0	-41.12	313.40	2.16	-38.96
C=C(C)CC(NS(=O)(=O)C1=CN=C(CC)S1)C(=O)[O-]	REAL300017045618	0	34	-1.0	-50.86	317.92	2.97	-47.89
C=C(C)CC(NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1)C(=O)[O-]	REAL300017045619	0	38	-1.0	-48.20	333.61	6.03	-42.17
C=C(C)CC(NS(=O)(=O)C1=CSN=C1C(=O)OC)C(=O)[O-]	REAL300017045620	0	34	-1.0	-59.86	311.13	2.51	-57.35
C=C(C)CC([N-]S(=O)(=O)C1=C(C(=O)OC)N=CS1)C(=O)[O-]	REAL300017045621	0	33	-2.0	-140.81	317.80	2.94	-137.87
C=C(C)CC(NS(=O)(=O)C1=C(C(=O)OC)N=CS1)C(=O)[O-]	REAL300017045621	1	34	-1.0	-63.65	316.20	2.10	-61.55
C=C(C)CC(NS(=O)(=O)C1=CC(C)=C(F)C(C)=C1)C(=O)[O-]	REAL300017045622	0	38	-1.0	-42.06	337.92	5.60	-36.46
C=C(C)CC(NS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1)C(=O)[O-]	REAL300017045623	0	40	-1.0	-59.87	347.62	2.66	-57.21
C=C(C)CC(NS(=O)(=O)N1CCC2(CC1)OCCO2)C(=O)[O-]	REAL300017045624	0	43	-1.0	-44.77	354.94	2.35	-42.42
C=C(C)CC(NS(=O)(=O)C1=CN(C)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017045625	0	39	-1.0	-51.15	352.04	4.38	-46.77
C=C(C)CC(NS(=O)(=O)C1=CN=CC(Cl)=C1)C(=O)[O-]	REAL300017045626	0	31	-1.0	-48.94	300.05	2.89	-46.05
C=C(C)CC(NS(=O)(=O)C1=CC=CC(C)=C1F)C(=O)[O-]	REAL300017045627	0	35	-1.0	-54.77	307.88	4.95	-49.82
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)C(C)C)C=C1)C(=O)[O-]	REAL300017045628	0	43	-1.0	-51.62	370.24	6.05	-45.57
C=C(C)CC(NS(=O)(=O)CC1=CC(Cl)=CC=C1F)C(=O)[O-]	REAL300017045629	0	35	-1.0	-42.68	331.96	5.45	-37.23
C=C(C)CC(NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1)C(=O)[O-]	REAL300017045630	0	35	-1.0	-38.77	332.48	5.47	-33.30
C=C(C)CC(NS(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017045631	0	32	-1.0	-57.03	299.77	4.88	-52.15
C=C(C)CC([N-]S(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017045631	1	31	-2.0	-139.88	299.39	5.33	-134.55
C=C(C)CC(NS(=O)(=O)C1=CC(C)=CC(F)=C1)C(=O)[O-]	REAL300017045632	0	35	-1.0	-42.53	316.46	4.97	-37.56
C=C(C)CC(NS(=O)(=O)C1=CN=C(Cl)C(OC)=C1)C(=O)[O-]	REAL300017045633	0	35	-1.0	-46.48	328.78	2.17	-44.31
C=C(C)CC(NS(=O)(=O)CC1=CC(C#N)=CC=C1F)C(=O)[O-]	REAL300017045634	0	36	-1.0	-43.56	336.03	5.33	-38.23
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)OC)N=C1)C(=O)[O-]	REAL300017045635	0	37	-1.0	-51.01	337.51	3.17	-47.84
C=C(C)CC(NS(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017045636	0	31	-1.0	-54.31	301.34	3.46	-50.85
C=C(C)CC([N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017045636	1	30	-2.0	-124.35	299.76	4.08	-120.27
C=C(C)CC(NS(=O)(=O)C1=CC=C(COC)C=C1)C(=O)[O-]	REAL300017045637	0	39	-1.0	-54.54	343.12	3.93	-50.61
C=C(C)CC(NS(=O)(=O)C1=CC=C(C#N)C=C1OC)C(=O)[O-]	REAL300017045638	0	37	-1.0	-54.45	328.63	4.72	-49.73
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1)C(=O)[O-]	REAL300017045639	0	38	-1.0	-43.17	359.88	5.39	-37.78
C=C(C)CC(NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2)C(=O)[O-]	REAL300017045640	0	35	-1.0	-53.58	331.17	2.20	-51.38
C=C(C)CC(NS(=O)(=O)C1=CC=C(OCC)N=C1)C(=O)[O-]	REAL300017045641	0	38	-1.0	-49.21	335.89	1.87	-47.34
C=C(C)CC(NS(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017045642	0	41	-1.0	-66.55	372.88	2.43	-64.12
C=C(C)CC(NS(=O)(=O)C1=CC=C(F)C(NC(C)=O)=C1)C(=O)[O-]	REAL300017045643	0	39	-1.0	-63.08	349.78	3.23	-59.85
C=C(C)CC(NS(=O)(=O)C1=CC=C2CCCN(C(C)=O)C2=C1)C(=O)[O-]	REAL300017045644	0	46	-1.0	-63.84	379.94	5.99	-57.85
C=C(C)CC(NS(=O)(=O)C1=CC=CC2=C1OCO2)C(=O)[O-]	REAL300017045645	0	35	-1.0	-44.10	298.56	2.64	-41.46
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C)C(=O)[O-]	REAL300017045646	0	38	-1.0	-48.54	336.92	5.83	-42.71
C=C(C)CC(NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1OC)C(=O)[O-]	REAL300017045647	0	42	-1.0	-48.05	373.92	1.76	-46.29
C=C(C)CC(NS(=O)(=O)C1=CC=C2CCN(C(C)=O)CCC2=C1)C(=O)[O-]	REAL300017045648	0	49	-1.0	-51.16	401.84	6.21	-44.95
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)OC)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017045649	0	41	-1.0	-49.18	372.92	5.65	-43.53
C=C(C)CC(NS(=O)(=O)C1=CC(C(C)C)=CC=C1Cl)C(=O)[O-]	REAL300017045650	0	41	-1.0	-53.81	354.36	6.55	-47.26
C=C(C)CC(NS(=O)(=O)C1=CSC2=CC=CC=C21)C(=O)[O-]	REAL300017045651	0	35	-1.0	-52.94	316.37	5.40	-47.54
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017045652	0	35	-1.0	-54.44	318.23	5.38	-49.06
C=C(C)CC(NS(=O)(=O)C1=CC=CC(C(=O)NCCOC)=C1)C(=O)[O-]	REAL300017045653	0	46	-1.0	-58.36	399.37	2.42	-55.94
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)OCC)=CC=C1OC)C(=O)[O-]	REAL300017045654	0	45	-1.0	-47.71	392.63	5.73	-41.98
C=C(C)CC(NS(=O)(=O)C1=CC=C(C)C(C(=O)OCC)=C1)C(=O)[O-]	REAL300017045655	0	44	-1.0	-51.12	380.72	6.32	-44.80
C=C(C)CC(NS(=O)(=O)C1=CC=CC(CC(=O)OCC)=C1)C(=O)[O-]	REAL300017045656	0	44	-1.0	-47.23	389.71	6.63	-40.60
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=CC(C(=O)NC)=C1OC)C(=O)[O-]	REAL300017045657	0	43	-1.0	-54.96	378.83	4.19	-50.77
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)OCC)=C(C)C=C1F)C(=O)[O-]	REAL300017045658	0	44	-1.0	-43.83	386.64	6.54	-37.29
C=C(C)CC(NS(=O)(=O)CCC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300017045659	0	38	-1.0	-40.73	348.12	6.20	-34.53
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)OCC)=CC=C1F)C(=O)[O-]	REAL300017045660	0	41	-1.0	-59.16	364.88	5.79	-53.37
C=C(C)CC(NS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017045661	0	42	-1.0	-46.58	365.08	7.68	-38.90
C=C(C)CC(NS(=O)(=O)C1=CC=C(S(=O)(=O)NCCC)C=C1)C(=O)[O-]	REAL300017045662	0	46	-1.0	-54.57	405.91	2.07	-52.50
C=C(C)CC(NS(=O)(=O)CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017045663	0	35	-1.0	-54.79	327.10	5.55	-49.24
C=C(C)CC(NS(=O)(=O)C1=CN(C)C(C(=O)C(=O)OCC)=C1)C(=O)[O-]	REAL300017045664	0	44	-1.0	-48.70	392.63	5.49	-43.21
C=C(C)CC(NS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017045665	0	36	-1.0	-45.32	338.23	5.15	-40.17
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(F)F)C=C1)C(=O)[O-]	REAL300017045666	0	35	-1.0	-52.85	319.20	5.12	-47.73
C=C(C)CC(NS(=O)(=O)C1=CC=C(Cl)N=C1C)C(=O)[O-]	REAL300017045667	0	34	-1.0	-41.54	314.61	3.56	-37.98
C=C(C)CC(NS(=O)(=O)C1=C(Br)N(C)C(C)=N1)C(=O)[O-]	REAL300017045668	0	35	-1.0	-55.91	328.49	3.66	-52.25
C=C(C)CC([N-]S(=O)(=O)C1=C(Br)N(C)C(C)=N1)C(=O)[O-]	REAL300017045668	1	34	-2.0	-143.16	324.18	4.12	-139.04
C=C(C)CC(NS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017045669	0	33	-1.0	-46.24	311.44	3.06	-43.18
C=C(C)CC(NS(=O)(=O)CC(C)(C)C(=O)OC)C(=O)[O-]	REAL300017045670	0	40	-1.0	-47.24	338.38	4.16	-43.08
C=C(C)CC(NS(=O)(=O)C1=CC=CC(C(=O)N(C)CC)=C1)C(=O)[O-]	REAL300017045671	0	45	-1.0	-58.19	382.01	5.05	-53.14
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)OC)C=C1F)C(=O)[O-]	REAL300017045672	0	38	-1.0	-50.57	342.67	4.81	-45.76
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1OC)C(=O)[O-]	REAL300017045673	0	43	-1.0	-56.45	385.73	4.02	-52.43
C=C(C)CC(NS(=O)(=O)C1=CC=C(C)C(C(=O)OC(C)C)=C1)C(=O)[O-]	REAL300017045674	0	47	-1.0	-55.44	400.85	7.02	-48.42
C=C(C)CC(NS(=O)(=O)C1=CC=C(S(=O)(=O)CCC)C=C1)C(=O)[O-]	REAL300017045675	0	44	-1.0	-57.15	391.76	3.42	-53.73
C=C(C)CC(NS(=O)(=O)CC1(C(=O)OC)CCCC1)C(=O)[O-]	REAL300017045676	0	44	-1.0	-42.09	360.68	5.25	-36.84
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=CC(COC)=C1)C(=O)[O-]	REAL300017045677	0	39	-1.0	-42.92	362.43	4.49	-38.43
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C)=C1)C(=O)[O-]	REAL300017045678	0	38	-1.0	-49.54	342.14	5.73	-43.81
C=C(C)CC(NS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C(=O)[O-]	REAL300017045679	0	43	-1.0	-51.22	392.57	7.63	-43.59
C=C(C)CC(NS(=O)(=O)C1=CC=CC(CC(=O)OC)=C1)C(=O)[O-]	REAL300017045680	0	41	-1.0	-60.04	364.01	5.71	-54.33
C=C(C)CC(NS(=O)(=O)CC12CCC(CC1)C2)C(=O)[O-]	REAL300017045681	0	42	-1.0	-41.08	330.80	5.66	-35.42
C=C(C)CC(NS(=O)(=O)CCC1=CC=CC=C1Br)C(=O)[O-]	REAL300017045682	0	38	-1.0	-56.96	348.29	6.26	-50.70
C=C(C)CC(NS(=O)(=O)CC1(C(=O)OC)CCC1)C(=O)[O-]	REAL300017045683	0	41	-1.0	-61.85	345.65	4.67	-57.18
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(F)(F)F)S1)C(=O)[O-]	REAL300017045684	0	32	-1.0	-38.91	321.23	4.44	-34.47
C=C(C)CC(NS(=O)(=O)C1=CC(COC)=CC(C(=O)OC)=C1)C(=O)[O-]	REAL300017045685	0	45	-1.0	-48.66	400.48	4.62	-44.04
C=C(C)CC(NS(=O)(=O)C1=CC(COC)=CC(C(=O)OCC)=C1)C(=O)[O-]	REAL300017045686	0	48	-1.0	-47.02	420.34	5.52	-41.50
C=C(C)CC(NS(=O)(=O)CC1(C(=O)OC)CCCCC1)C(=O)[O-]	REAL300017045687	0	47	-1.0	-42.28	372.29	5.66	-36.62
C=C(C)CC(NS(=O)(=O)C1=C(OC)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017045688	0	40	-1.0	-47.13	358.27	5.26	-41.87
C=C(C)CC([N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017045689	0	33	-2.0	-143.28	316.81	2.88	-140.40
C=C(C)CC(NS(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017045689	1	34	-1.0	-60.83	316.31	3.24	-57.59
C=C(C)CC(NS(=O)(=O)C1=CNC2=CC=CC=C21)C(=O)[O-]	REAL300017045690	0	36	-1.0	-61.93	316.69	4.00	-57.93
C=C(C)CC(NS(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1)C(=O)[O-]	REAL300017045691	0	45	-1.0	-50.91	388.48	8.07	-42.84
C=C(C)CC(NS(=O)(=O)CC1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017045692	0	35	-1.0	-44.43	344.79	5.96	-38.47
C=C(C)CC(NS(=O)(=O)CC1=CC=CC(F)=C1Br)C(=O)[O-]	REAL300017045693	0	35	-1.0	-45.11	335.37	5.54	-39.57
C=C(C)CC(NS(=O)(=O)C1=C(Br)C=CC(OC)=C1F)C(=O)[O-]	REAL300017045694	0	36	-1.0	-49.01	339.39	4.49	-44.52
C=C(C)CC([N-]S(=O)(=O)C1=C(Br)C=CC(OC)=C1F)C(=O)[O-]	REAL300017045694	1	35	-2.0	-139.60	337.42	4.19	-135.41
C=C(C)CC(NS(=O)(=O)CC1=C(C)C=C(C#N)C=C1C)C(=O)[O-]	REAL300017045695	0	42	-1.0	-55.05	362.34	6.59	-48.46
C=C(C)CC(NS(=O)(=O)CCC(C)(C)C1CC1)C(=O)[O-]	REAL300017045696	0	44	-1.0	-54.80	351.69	5.66	-49.14
C=C(C)CC(NS(=O)(=O)C=CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017045697	0	36	-1.0	-43.92	334.81	5.86	-38.06
C=C(C)CC(NS(=O)(=O)CCCC1=CC=CC=C1)C(=O)[O-]	REAL300017045698	0	41	-1.0	-41.81	356.24	6.52	-35.29
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017045699	0	34	-2.0	-97.42	330.46	5.10	-92.32
C=C(C)CC([N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017045699	1	33	-3.0	-187.34	328.00	5.26	-182.08
C=C(C)CC(NS(=O)(=O)C1=C(C)OC(C(N)=O)=C1)C(=O)[O-]	REAL300017045700	0	36	-1.0	-44.84	329.58	-0.16	-45.00
C=C(C)CC(NS(=O)(=O)C1=CC(CC(=O)[O-])=CC(OC)=C1OC)C(=O)[O-]	REAL300017045701	0	45	-2.0	-120.74	396.57	5.48	-115.26
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC)C(=O)[O-]	REAL300017045702	0	38	-2.0	-100.65	337.68	4.93	-95.72
C=C(C)CC(NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017045703	0	34	-2.0	-118.17	322.38	4.91	-113.26
C=C(C)CC(NS(=O)(=O)C1=CC=CC=C1CCC)C(=O)[O-]	REAL300017045704	0	41	-1.0	-56.46	332.86	6.51	-49.95
C=C(C)CC(NS(=O)(=O)CC1=NOC2=C1CCCC2)C(=O)[O-]	REAL300017045705	0	41	-1.0	-47.80	351.32	4.93	-42.87
C=C(C)CC(NS(=O)(=O)C1=CSC=C1C(F)F)C(=O)[O-]	REAL300017045706	0	32	-1.0	-60.90	293.79	3.79	-57.11
C=C(C)CC(NS(=O)(=O)CCC1=CC=CC(F)=C1)C(=O)[O-]	REAL300017045707	0	38	-1.0	-42.18	341.13	5.79	-36.39
C=C(C)CC(NS(=O)(=O)C1=C(C)N(CC2=CC=CC=C2)N=C1C)C(=O)[O-]	REAL300017045708	0	48	-1.0	-51.50	399.99	7.06	-44.44
C=C(C)CC(NS(=O)(=O)C1=CC=CC2=CC=NC=C21)C(=O)[O-]	REAL300017045709	0	37	-1.0	-61.64	314.01	4.21	-57.43
C=C(C)CC(NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCN2C(C)=O)C(=O)[O-]	REAL300017045710	0	52	-1.0	-59.74	413.49	6.62	-53.12
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)OC)=CN1C)C(=O)[O-]	REAL300017045711	0	39	-1.0	-60.85	348.30	4.36	-56.49
C=C(C)CC(NS(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1)C(=O)[O-]	REAL300017045712	0	46	-1.0	-54.02	383.27	4.29	-49.73
C=C(C)CC(NS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1)C(=O)[O-]	REAL300017045713	0	47	-1.0	-75.30	398.45	6.87	-68.43
C=C(C)CC(NS(=O)(=O)C1=CC=C2CCN(C(=O)CC)C2=C1)C(=O)[O-]	REAL300017045714	0	46	-1.0	-74.95	387.59	6.20	-68.75
C=C(C)CC(NS(=O)(=O)C1=CN(C2CCC2)N=C1)C(=O)[O-]	REAL300017045715	0	39	-1.0	-54.61	338.22	3.97	-50.64
C=C(C)CC(NS(=O)(=O)C1=CC=NN1C1CCC1)C(=O)[O-]	REAL300017045716	0	39	-1.0	-43.96	333.00	3.98	-39.98
C=C(C)CC(NS(=O)(=O)C1=CC=NN1CC1CCC1)C(=O)[O-]	REAL300017045717	0	42	-1.0	-49.32	350.25	5.02	-44.30
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045718	0	36	-3.0	-174.60	344.66	5.32	-169.28
C=C(C)CC(NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1O)C(=O)[O-]	REAL300017045719	0	38	-2.0	-117.48	346.11	4.03	-113.45
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-])C(=O)[O-]	REAL300017045720	0	34	-3.0	-197.44	322.41	3.50	-193.94
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O)C(=O)[O-]	REAL300017045720	1	35	-2.0	-119.01	321.38	2.90	-116.11
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1)C(=O)[O-]	REAL300017045721	0	33	-2.0	-105.23	313.32	2.88	-102.35
C=C(C)CC(NS(=O)(=O)C1=C(C)NN=C1C(=O)[O-])C(=O)[O-]	REAL300017045722	0	34	-2.0	-137.25	303.94	2.47	-134.78
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1C)C(=O)[O-]	REAL300017045723	0	37	-2.0	-114.92	329.08	5.51	-109.41
C=C(C)CC(NS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045724	0	31	-2.0	-100.04	302.11	3.30	-96.74
C=C(C)CC(NS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1)C(=O)[O-]	REAL300017045725	0	38	-1.0	-52.61	356.25	5.15	-47.46
C=C(C)CC(NS(=O)(=O)C1=CC=C2NC(=O)COC2=C1)C(=O)[O-]	REAL300017045726	0	38	-1.0	-55.77	338.50	1.44	-54.33
C=C(C)CC([N-]S(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017045727	0	28	-2.0	-127.24	282.55	3.34	-123.90
C=C(C)CC(NS(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017045727	1	29	-1.0	-43.96	291.59	3.01	-40.95
C=C(C)CC(NS(=O)(=O)C1=CN=C2CCCCN12)C(=O)[O-]	REAL300017045728	0	39	-1.0	-46.65	327.95	4.15	-42.50
C=C(C)CC(NS(=O)(=O)C1=CC(F)=C(OC)C(F)=C1)C(=O)[O-]	REAL300017045729	0	36	-1.0	-39.65	336.77	3.81	-35.84
C=C(C)CC(NS(=O)(=O)C1=CC(F)=C(OC)C=C1F)C(=O)[O-]	REAL300017045730	0	36	-1.0	-53.11	325.12	3.56	-49.55
C=C(C)CC(NS(=O)(=O)C1=CC=C(OCCCCC)C(C(C)C)=C1)C(=O)[O-]	REAL300017045731	0	57	-1.0	-51.67	462.16	8.83	-42.84
C=C(C)CC(NS(=O)(=O)C1=CC(C)=C(OC)C=C1C(C)C)C(=O)[O-]	REAL300017045732	0	48	-1.0	-57.48	375.43	5.56	-51.92
C=C(C)CC(NS(=O)(=O)C1=CC(F)=CC=C1OC(C)C)C(=O)[O-]	REAL300017045733	0	42	-1.0	-43.84	362.48	5.72	-38.12
C=C(C)CC(NS(=O)(=O)C1=CC=C(OCCOCC)C(C(C)C)=C1)C(=O)[O-]	REAL300017045734	0	55	-1.0	-54.06	452.34	6.72	-47.34
C=C(C)CC(NS(=O)(=O)C1=C(C)SC=C1C)C(=O)[O-]	REAL300017045735	0	35	-1.0	-40.24	308.63	4.85	-35.39
C=C(C)CC(NS(=O)(=O)C1=CC=CC2=C1OC(C)C2)C(=O)[O-]	REAL300017045736	0	40	-1.0	-58.60	343.50	5.49	-53.11
C=C(C)CC(NS(=O)(=O)C1=CN=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017045737	0	40	-1.0	-50.78	357.93	3.91	-46.87
C=C(C)CC(NS(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1)C(=O)[O-]	REAL300017045738	0	40	-1.0	-46.17	356.88	6.44	-39.73
C=C(C)CC(NS(=O)(=O)C1=C(F)C=CC(F)=C1OC)C(=O)[O-]	REAL300017045739	0	36	-1.0	-45.64	327.10	4.83	-40.81
C=C(C)CC([N-]S(=O)(=O)C1=C(F)C=CC(F)=C1OC)C(=O)[O-]	REAL300017045739	1	35	-2.0	-131.73	327.85	4.65	-127.08
C=C(C)CC(NS(=O)(=O)C1=C(C)SC(C)=C1Br)C(=O)[O-]	REAL300017045740	0	35	-1.0	-54.17	325.49	5.52	-48.65
C=C(C)CC(NS(=O)(=O)C1=C(Cl)C=C(C)C=C1Br)C(=O)[O-]	REAL300017045741	0	35	-1.0	-54.69	329.74	6.30	-48.39
C=C(C)CC(NS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CCC2C)C(=O)[O-]	REAL300017045742	0	49	-1.0	-63.53	398.05	6.29	-57.24
C=C(C)CC(NS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2)C(=O)[O-]	REAL300017045743	0	38	-1.0	-46.54	341.40	4.87	-41.67
C=C(C)CC(NS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CC2C)C(=O)[O-]	REAL300017045744	0	46	-1.0	-73.83	387.48	5.82	-68.01
C=C(C)CC(NS(=O)(=O)C1=CSC=C1Cl)C(=O)[O-]	REAL300017045745	0	29	-1.0	-40.91	293.25	3.88	-37.03
C=C(C)CC(NS(=O)(=O)C1=CC(Br)=NN1C)C(=O)[O-]	REAL300017045746	0	32	-1.0	-47.43	309.00	2.37	-45.06
C=C(C)CC(NS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017045747	0	34	-1.0	-48.03	321.94	3.33	-44.70
C=C(C)CC(NS(=O)(=O)C1=C2N=CC=CN2N=C1C)C(=O)[O-]	REAL300017045748	0	37	-1.0	-63.74	326.56	3.92	-59.82
C=C(C)CC(NS(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1)C(=O)[O-]	REAL300017045749	0	41	-1.0	-53.71	328.37	4.05	-49.66
C=C(C)CC(NS(=O)(=O)C1=CNC2=CC(Br)=CC=C12)C(=O)[O-]	REAL300017045750	0	36	-1.0	-58.82	337.77	4.61	-54.21
C=C(C)CC(NS(=O)(=O)C1=CC2=NON=C2C=C1)C(=O)[O-]	REAL300017045751	0	33	-1.0	-49.79	302.72	2.98	-46.81
C=C(C)CC(NS(=O)(=O)C1=CC2=CC=CC=C2S1)C(=O)[O-]	REAL300017045752	0	35	-1.0	-47.55	329.48	5.69	-41.86
C=C(C)CC(NS(=O)(=O)C1=CNC2=C(Br)C=CC=C12)C(=O)[O-]	REAL300017045753	0	36	-1.0	-56.17	337.77	4.60	-51.57
C=C(C)CC(NS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12)C(=O)[O-]	REAL300017045754	0	35	-1.0	-55.56	335.83	3.99	-51.57
C=C(C)CC(NS(=O)(=O)C1=CC(C2CC2)=NN1C)C(=O)[O-]	REAL300017045755	0	39	-1.0	-45.19	338.85	3.96	-41.23
C=C(C)CC(NS(=O)(=O)C1=C(C)C=C(C)C(F)=C1C)C(=O)[O-]	REAL300017045756	0	41	-1.0	-42.24	340.25	6.47	-35.77
C=C(C)CC(NS(=O)(=O)C1=CC=CC(OC)=C1OC)C(=O)[O-]	REAL300017045757	0	40	-1.0	-54.84	345.22	4.41	-50.43
C=C(C)CC(NS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1)C(=O)[O-]	REAL300017045758	0	41	-1.0	-57.19	359.21	1.49	-55.70
C=C(C)CC(NS(=O)(=O)C1=CC=C(Br)C(C#N)=C1)C(=O)[O-]	REAL300017045759	0	33	-1.0	-47.83	328.47	5.08	-42.75
C=C(C)CC(NS(=O)(=O)C1=COC2=CC=CC=C21)C(=O)[O-]	REAL300017045760	0	35	-1.0	-45.50	305.94	4.05	-41.45
C=C(C)CC(NS(=O)(=O)C1=C(F)C=CC(OC)=C1OC)C(=O)[O-]	REAL300017045761	0	40	-1.0	-48.70	348.67	4.49	-44.21
C=C(C)CC([N-]S(=O)(=O)C1=CC(C(=O)OC)=C(Br)O1)C(=O)[O-]	REAL300017045762	0	34	-2.0	-118.78	339.41	4.08	-114.70
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)OC)=C(Br)O1)C(=O)[O-]	REAL300017045762	1	35	-1.0	-43.20	349.18	3.68	-39.52
C=C(C)CC(NS(=O)(=O)C1=CN(C)N=C1C1CCCC1)C(=O)[O-]	REAL300017045763	0	45	-1.0	-46.67	374.13	5.04	-41.63
C=C(C)CC(NS(=O)(=O)C1=C(C#N)SC2=CC=CC=C21)C(=O)[O-]	REAL300017045764	0	36	-1.0	-46.94	339.93	6.09	-40.85
C=C(C)CC(NS(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045765	0	38	-2.0	-112.39	359.91	5.32	-107.07
C=C(C)CC(NS(=O)(=O)C1=CN(C)N=C1C1CC1)C(=O)[O-]	REAL300017045766	0	39	-1.0	-47.38	346.48	4.10	-43.28
C=C(C)CC(NC(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017045767	0	34	-1.0	-53.02	322.02	8.24	-44.78
C=C(C)CC(NS(=O)(=O)C1=CC=C(OC(F)F)C=C1)C(=O)[O-]	REAL300017045768	0	36	-1.0	-55.62	326.25	3.83	-51.79
C=C(C)CC(NS(=O)(=O)C1=CNC2=CC=C(Br)C=C12)C(=O)[O-]	REAL300017045769	0	36	-1.0	-63.33	336.30	4.65	-58.68
C=C(C)CC(NS(=O)(=O)C1=C(F)C=CC2=C1OCO2)C(=O)[O-]	REAL300017045770	0	35	-1.0	-45.82	317.43	3.44	-42.38
C=C(C)CC([N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2)C(=O)[O-]	REAL300017045770	1	34	-2.0	-141.59	312.14	3.68	-137.91
C=C(C)CC(NS(=O)(=O)C1=C2N=NN(C)C2=CC=C1)C(=O)[O-]	REAL300017045771	0	37	-1.0	-55.18	334.79	2.74	-52.44
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-])C(=O)[O-]	REAL300017045772	0	32	-2.0	-95.09	321.05	4.30	-90.79
C=C(C)CC(NS(=O)(=O)C1=CC(Br)=C(C)C=C1C)C(=O)[O-]	REAL300017045773	0	38	-1.0	-55.79	334.77	6.11	-49.68
C=C(C)CC(NS(=O)(=O)N1CCCC(C)(C)C1)C(=O)[O-]	REAL300017045774	0	43	-1.0	-53.71	341.19	4.53	-49.18
C=C(C)CC(NS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1)C(=O)[O-]	REAL300017045775	0	38	-1.0	-49.04	352.65	5.26	-43.78
C=C(C)CC(NS(=O)(=O)C1=C2C=COC2=C(F)C=C1)C(=O)[O-]	REAL300017045776	0	35	-1.0	-52.60	314.71	4.40	-48.20
C=C(C)CC(NS(=O)(=O)C1=CN(C)N=C1C1CCC1)C(=O)[O-]	REAL300017045777	0	42	-1.0	-46.94	361.82	4.60	-42.34
C=C(C)CC(NS(=O)(=O)C1=CC(C(C)C)=CC=C1C(C)C)C(=O)[O-]	REAL300017045778	0	50	-1.0	-58.69	386.93	7.52	-51.17
C=C(C)CC(NS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1)C(=O)[O-]	REAL300017045779	0	38	-1.0	-40.25	361.74	6.17	-34.08
C=C(C)CC(NS(=O)(=O)C1=C(Cl)SC=C1)C(=O)[O-]	REAL300017045780	0	29	-1.0	-52.06	292.82	3.67	-48.39
C=C(C)CC(NS(=O)(=O)C1=CN(CC2CCC2)N=C1)C(=O)[O-]	REAL300017045781	0	42	-1.0	-45.89	362.62	4.88	-41.01
C=C(C)CC(NS(=O)(=O)C1=C(C2CC2)C=CS1)C(=O)[O-]	REAL300017045782	0	36	-1.0	-56.05	323.58	5.32	-50.73
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1)C(=O)[O-]	REAL300017045783	0	43	-1.0	-57.58	376.71	7.26	-50.32
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(C)(C)C(N)=O)C=C1)C(=O)[O-]	REAL300017045784	0	45	-1.0	-60.20	377.65	2.62	-57.58
C=C(C)CC(NS(=O)(=O)C1=C(OC)C=CC2=CC=CN=C21)C(=O)[O-]	REAL300017045785	0	41	-1.0	-72.11	350.71	5.59	-66.52
C=C(C)CC(NS(=O)(=O)C1=CC=CC(CCC)=C1)C(=O)[O-]	REAL300017045786	0	41	-1.0	-44.03	355.02	6.47	-37.56
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)OC)=NN1C)C(=O)[O-]	REAL300017045787	0	38	-1.0	-52.51	343.16	2.49	-50.02
C=C(C)CC(NS(=O)(=O)C1=CC(F)=CC=C1C#N)C(=O)[O-]	REAL300017045788	0	33	-1.0	-54.97	302.69	4.40	-50.57
C=C(C)CC(NS(=O)(=O)C1=C2CCCC2=NN1C)C(=O)[O-]	REAL300017045789	0	39	-1.0	-47.09	335.21	3.82	-43.27
C=C(C)CC(NS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017045790	0	36	-1.0	-47.34	343.43	5.69	-41.65
C=C(C)CC(NS(=O)(=O)C1=CC2=CC=C(C(=O)OC)C=C2C=C1)C(=O)[O-]	REAL300017045791	0	44	-1.0	-46.58	391.57	7.19	-39.39
C=C(C)CC(NS(=O)(=O)C1=CC=NN1C(C)(C)C)C(=O)[O-]	REAL300017045792	0	41	-1.0	-51.81	325.76	3.60	-48.21
C=C(C)CC(NS(=O)(=O)C1=CN(C(C)(C)C)N=C1)C(=O)[O-]	REAL300017045793	0	41	-1.0	-46.08	355.41	3.98	-42.10
C=C(C)CC(NS(=O)(=O)C1=CNN=C1C1CCC1)C(=O)[O-]	REAL300017045794	0	39	-1.0	-44.69	338.85	3.28	-41.41
C=C(C)CC(NS(=O)(=O)C1=CN=C(C(F)(F)F)C(C)=C1)C(=O)[O-]	REAL300017045795	0	37	-1.0	-39.94	339.55	4.06	-35.88
C=C(C)CC(NS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017045796	0	35	-1.0	-37.91	333.51	5.29	-32.62
C=C(C)CC(NS(=O)(=O)C1=CC=C(CF)C=C1)C(=O)[O-]	REAL300017045797	0	35	-1.0	-54.42	315.83	5.04	-49.38
C=C(C)CC(NS(=O)(=O)C1=C(C(F)(F)F)SC=C1)C(=O)[O-]	REAL300017045798	0	32	-1.0	-40.69	306.20	4.63	-36.06
C=C(C)CC(NS(=O)(=O)C1=CSC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017045799	0	32	-1.0	-47.70	320.25	4.33	-43.37
C=C(C)CC(NS(=O)(=O)N1CCC(F)(F)CC1)C(=O)[O-]	REAL300017045800	0	37	-1.0	-41.36	320.41	3.59	-37.77
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1)C(=O)[O-]	REAL300017045801	0	35	-1.0	-50.18	339.85	5.60	-44.58
C=C(C)CC(NS(=O)(=O)C1=CC=CC=C1C(F)F)C(=O)[O-]	REAL300017045802	0	35	-1.0	-56.80	299.39	4.94	-51.86
C=C(C)CC(NS(=O)(=O)C1=CC=CC(C(=O)CCC)=C1)C(=O)[O-]	REAL300017045803	0	43	-1.0	-57.87	371.39	6.31	-51.56
C=C(C)CC(NS(=O)(=O)C1=CC2=CC=CC=C2CCC1)C(=O)[O-]	REAL300017045804	0	43	-1.0	-55.79	352.42	7.29	-48.50
C=C(C)CC(NS(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C)C(=O)[O-]	REAL300017045805	0	42	-1.0	-54.18	367.19	6.03	-48.15
C=C(C)CC(NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1)C(=O)[O-]	REAL300017045806	0	38	-1.0	-51.18	346.33	5.25	-45.93
C=C(C)CC(NS(=O)(=O)N1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017045807	0	38	-1.0	-44.90	332.21	4.71	-40.19
C=C(C)CC(NS(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F)C(=O)[O-]	REAL300017045808	0	37	-1.0	-42.21	344.67	4.85	-37.36
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(F)(F)C(F)(F)OC)C=C1)C(=O)[O-]	REAL300017045809	0	42	-1.0	-50.56	384.05	4.99	-45.57
C=C(C)CC(NS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1)C(=O)[O-]	REAL300017045810	0	41	-1.0	-59.38	362.26	4.14	-55.24
C=C(C)CC(NS(=O)(=O)C1=CSC=C1C(F)(F)F)C(=O)[O-]	REAL300017045811	0	32	-1.0	-55.38	300.17	3.88	-51.50
C=C(C)CC(NS(=O)(=O)C1=CC=CC(C2CC2)=C1)C(=O)[O-]	REAL300017045812	0	39	-1.0	-53.19	336.93	6.31	-46.88
C=C(C)CC(NS(=O)(=O)C1=C(OC)SC=C1)C(=O)[O-]	REAL300017045813	0	33	-1.0	-41.74	296.89	3.22	-38.52
C=C(C)CC(NS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017045814	0	35	-1.0	-54.80	311.11	4.96	-49.84
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)OC)=C(C)S1)C(=O)[O-]	REAL300017045815	0	38	-1.0	-41.45	354.80	4.62	-36.83
C=C(C)CC(NS(=O)(=O)C1=CC=C(C2CC2)C=C1F)C(=O)[O-]	REAL300017045816	0	39	-1.0	-52.75	337.66	6.35	-46.40
C=C(C)CC(NS(=O)(=O)C1=CC=NN1C1CCCC1)C(=O)[O-]	REAL300017045817	0	42	-1.0	-52.69	347.57	4.41	-48.28
C=C(C)CC(NS(=O)(=O)C1=CC=NN1C(C)CC)C(=O)[O-]	REAL300017045818	0	41	-1.0	-50.52	339.92	3.69	-46.83
C=C(C)CC(NS(=O)(=O)C1=CC=C(NC(=O)NC)C=C1)C(=O)[O-]	REAL300017045819	0	41	-1.0	-58.08	357.97	1.88	-56.20
C=C(C)CC(NS(=O)(=O)C1=CC(S(C)(=O)=O)=CS1)C(=O)[O-]	REAL300017045820	0	35	-1.0	-57.73	341.46	0.89	-56.84
C=C(C)CC(NS(=O)(=O)N(C)C1CCCCCC1)C(=O)[O-]	REAL300017045821	0	46	-1.0	-42.66	360.28	5.29	-37.37
C=C(C)CC(NS(=O)(=O)C1=CC(F)=C(F)C=C1OC)C(=O)[O-]	REAL300017045822	0	36	-1.0	-53.38	322.47	4.46	-48.92
C=C(C)CC(NS(=O)(=O)C1=CN(C)N=C1C1CCOCC1)C(=O)[O-]	REAL300017045823	0	46	-1.0	-45.20	380.86	3.47	-41.73
C=C(C)CC(NS(=O)(=O)C1=CC=CC(C(C)(F)F)=C1)C(=O)[O-]	REAL300017045824	0	38	-1.0	-44.20	343.79	5.84	-38.36
C=C(C)CC(NS(=O)(=O)C1=CC=CC(OC(F)F)=C1)C(=O)[O-]	REAL300017045825	0	36	-1.0	-45.62	330.14	3.84	-41.78
C=C(C)CC(NS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300017045826	0	47	-1.0	-54.00	382.47	6.79	-47.21
C=C(C)CC(NS(=O)(=O)C1=CC=C(OC)S1)C(=O)[O-]	REAL300017045827	0	33	-1.0	-41.96	312.16	2.69	-39.27
C=C(C)CC(NS(=O)(=O)C1=C(C)C=C(C)C2=CC=CN=C21)C(=O)[O-]	REAL300017045828	0	43	-1.0	-52.85	359.64	6.58	-46.27
C=C(C)CC(NS(=O)(=O)N1CCC(C(F)(F)F)CC1)C(=O)[O-]	REAL300017045829	0	40	-1.0	-43.85	340.98	4.33	-39.52
C=C(C)CC(NS(=O)(=O)C1=CN(CCF)N=C1)C(=O)[O-]	REAL300017045830	0	35	-1.0	-45.07	323.56	2.98	-42.09
C=C(C)CC(NS(=O)(=O)C1=CC=CC(COCC)=C1)C(=O)[O-]	REAL300017045831	0	42	-1.0	-54.78	364.76	4.91	-49.87
C=C(C)CC(NS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017045832	0	34	-2.0	-99.78	319.39	4.79	-94.99
C=C(C)CC(NS(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045833	0	34	-2.0	-107.11	327.92	4.88	-102.23
C=C(C)CC(NS(=O)(=O)C1=CC(C2=CC=CC=C2)=NN1C)C(=O)[O-]	REAL300017045834	0	42	-1.0	-50.45	364.59	5.37	-45.08
C=C(C)CC(NS(=O)(=O)C1=CN(C2CCCCC2)N=C1)C(=O)[O-]	REAL300017045835	0	45	-1.0	-47.44	377.28	5.22	-42.22
C=C(C)CC(NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017045836	0	43	-1.0	-51.86	375.45	7.12	-44.74
C=C(C)CC(NS(=O)(=O)C1=CC=CC=C1CF)C(=O)[O-]	REAL300017045837	0	35	-1.0	-58.70	300.66	5.07	-53.63
C=C(C)CC(NS(=O)(=O)C1=CC(C)=C(Br)C(C)=C1)C(=O)[O-]	REAL300017045838	0	38	-1.0	-41.29	346.32	5.98	-35.31
C=C(C)CC(NS(=O)(=O)C1=C(Cl)N(CC)N=C1)C(=O)[O-]	REAL300017045839	0	35	-1.0	-42.32	326.15	3.25	-39.07
C=C(C)CC(NS(=O)(=O)C=CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017045840	0	36	-1.0	-43.79	338.83	5.95	-37.84
C=C(C)CC(NS(=O)(=O)C1=CC2=C(SC(C(=O)OC)=C2)S1)C(=O)[O-]	REAL300017045841	0	38	-1.0	-41.89	373.72	5.49	-36.40
C=C(C)CC([N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F)C(=O)[O-]	REAL300017045842	0	31	-2.0	-132.60	313.15	5.43	-127.17
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C(=O)[O-]	REAL300017045843	0	34	-1.0	-47.46	319.42	3.10	-44.36
C=C(C)CC([N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C(=O)[O-]	REAL300017045843	1	33	-2.0	-120.04	321.79	3.96	-116.08
C=C(C)CC(NS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21)C(=O)[O-]	REAL300017045844	0	37	-1.0	-60.92	340.75	5.25	-55.67
C=C(C)CC(NS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21)C(=O)[O-]	REAL300017045845	0	37	-1.0	-48.07	343.80	5.27	-42.80
C=C(C)CC(NS(=O)(=O)C1=CC=C(C)C2=CC=CC=C21)C(=O)[O-]	REAL300017045846	0	41	-1.0	-48.66	349.26	7.16	-41.50
C=C(C)CC(NS(=O)(=O)C1=C(OC)C=CC(Br)=C1F)C(=O)[O-]	REAL300017045847	0	36	-1.0	-48.65	342.30	5.26	-43.39
C=C(C)CC([N-]S(=O)(=O)C1=C(OC)C=CC(Br)=C1F)C(=O)[O-]	REAL300017045847	1	35	-2.0	-141.11	340.35	4.96	-136.15
C=C(C)CC(NS(=O)(=O)C1=CC=C(OCCF)C=C1)C(=O)[O-]	REAL300017045848	0	39	-1.0	-55.80	345.71	4.59	-51.21
C=C(C)CC(NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)C(=O)N2C)C(=O)[O-]	REAL300017045849	0	46	-1.0	-43.95	395.21	5.78	-38.17
C=C(C)CC(NS(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C(=O)[O-]	REAL300017045850	0	32	-1.0	-47.34	309.86	4.72	-42.62
C=C(C)CC([N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C(=O)[O-]	REAL300017045850	1	31	-2.0	-128.04	310.86	5.16	-122.88
C=C(C)CC(NS(=O)(=O)C1=CC(S(C)(=O)=O)=C(C)O1)C(=O)[O-]	REAL300017045851	0	38	-1.0	-60.40	353.18	0.59	-59.81
C=C(C)CC(NS(=O)(=O)C1=CN(C)N=C1C1=CC=CC=C1)C(=O)[O-]	REAL300017045852	0	42	-1.0	-54.02	360.89	5.51	-48.51
C=C(C)CC(NS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1)C(=O)[O-]	REAL300017045853	0	38	-1.0	-57.41	359.60	1.70	-55.71
C=C(C)CC(NS(=O)(=O)C=CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017045854	0	36	-1.0	-52.85	327.13	5.59	-47.26
C=C(C)CC(NS(=O)(=O)C=CC1=CC=CC(Br)=C1)C(=O)[O-]	REAL300017045855	0	36	-1.0	-43.11	344.09	6.07	-37.04
C=C(C)CC(NS(=O)(=O)C=CC1=CC=C(Br)C=C1)C(=O)[O-]	REAL300017045856	0	36	-1.0	-52.49	342.24	6.14	-46.35
C=C(C)CC(NS(=O)(=O)C1=CC=C(C2CC2)S1)C(=O)[O-]	REAL300017045857	0	36	-1.0	-54.43	331.66	5.63	-48.80
C=C(C)CC(NS(=O)(=O)N1CCCCC1C(=O)OC)C(=O)[O-]	REAL300017045858	0	43	-1.0	-48.54	350.60	4.91	-43.63
C=C(C)CC(NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C)C(=O)[O-]	REAL300017045859	0	54	-1.0	-55.33	417.64	8.36	-46.97
C=C(C)CC(NS(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017045860	0	35	-1.0	-56.71	333.14	5.02	-51.69
C=C(C)CC(NS(=O)(=O)C(C)=CC1=CC=C(OC)C=C1)C(=O)[O-]	REAL300017045861	0	43	-1.0	-54.43	363.58	5.29	-49.14
C=C(C)CC(NS(=O)(=O)C1=CC=C(C=CC(=O)OC)C=C1)C(=O)[O-]	REAL300017045862	0	42	-1.0	-54.94	374.56	6.12	-48.82
C=C(C)CC(NS(=O)(=O)C1=NNC(C(=O)OCC)=C1)C(=O)[O-]	REAL300017045863	0	38	-1.0	-53.24	348.34	2.18	-51.06
C=C(C)CC(NS(=O)(=O)C1=CC(C(=O)OCC)=N[N-]1)C(=O)[O-]	REAL300017045863	1	37	-2.0	-98.93	344.71	2.06	-96.87
C=C(C)CC(NS(=O)(=O)C1=N[N-]C(C(=O)OCC)=C1)C(=O)[O-]	REAL300017045863	1	37	-2.0	-99.04	344.90	2.04	-97.00
C=C(C)CC(NS(=O)(=O)C1=C(OC)C(OC)=CS1)C(=O)[O-]	REAL300017045864	0	37	-1.0	-57.22	325.95	1.67	-55.55
C=C(C)CC(NC(=O)N1C[C@H]2CC[C@@](C)(C1)C2(C)C)C(=O)[O-]	REAL300017045865	0	49	-1.0	-57.34	355.58	9.12	-48.22
C=C(C)CC(NS(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C(=O)[O-]	REAL300017045866	0	44	-1.0	-54.13	343.55	4.67	-49.46
C=C(C)CC(NS(=O)(=O)N(C)CCC1=CC=CC=C1)C(=O)[O-]	REAL300017045867	0	43	-1.0	-39.83	359.17	5.89	-33.94
C=C(C)CC(NC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)[O-]	REAL300017045868	0	43	-1.0	-57.75	364.67	11.25	-46.50
C=C(C)CC(NC(=O)N1CCC(CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300017045869	0	49	-1.0	-55.86	382.66	10.94	-44.92
C=C(C)CC(NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-]	REAL300017045870	0	50	-1.0	-54.69	390.55	7.24	-47.45
C=C(C)CC(NC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)[O-]	REAL300017045871	0	39	-1.0	-61.19	327.06	3.14	-58.05
C=C(C)CC(NC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C)C(=O)[O-]	REAL300017045872	0	51	-1.0	-54.47	403.59	7.77	-46.70
C=C(C)CC(NC(=O)N1CCOC(C(=O)OC)C1)C(=O)[O-]	REAL300017045873	0	40	-1.0	-53.80	333.92	5.58	-48.22
C=C(C)CC(NS(=O)(=O)C1=C(F)C=CC(Br)=C1OC)C(=O)[O-]	REAL300017045874	0	36	-1.0	-44.25	337.54	5.35	-38.90
C=C(C)CC([N-]S(=O)(=O)C1=C(F)C=CC(Br)=C1OC)C(=O)[O-]	REAL300017045874	1	35	-2.0	-130.33	342.01	5.24	-125.09
C=C(C)CC(NS(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F)C(=O)[O-]	REAL300017045875	0	36	-1.0	-57.24	327.83	4.39	-52.85
C=C(C)CC(NS(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1)C(=O)[O-]	REAL300017045876	0	36	-1.0	-56.69	333.50	3.85	-52.84
C=C(C)CC(NS(=O)(=O)C1=C2C=CC=CC2=NN1C)C(=O)[O-]	REAL300017045877	0	38	-1.0	-52.04	329.82	4.07	-47.97
C=C(C)CC(NS(=O)(=O)C1=CC=C2C(=C1)C=CN2C)C(=O)[O-]	REAL300017045878	0	39	-1.0	-50.83	344.64	6.04	-44.79
C=C(C)CC(NS(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F)C(=O)[O-]	REAL300017045879	0	35	-1.0	-59.92	308.50	5.19	-54.73
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1)C(=O)[O-]	REAL300017045880	0	41	-1.0	-42.61	369.50	4.75	-37.86
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=C(Cl)S1)C(=O)[O-]	REAL300017045881	0	29	-1.0	-36.85	313.73	4.34	-32.51
C=C(C)CC([N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1)C(=O)[O-]	REAL300017045881	1	28	-2.0	-118.88	305.84	4.79	-114.09
C=C(C)CC(NS(=O)(=O)C1=C(Cl)N(C)N=C1)C(=O)[O-]	REAL300017045882	0	32	-1.0	-41.68	305.44	2.31	-39.37
C=C(C)CC(NS(=O)(=O)C1=C(C)N(C2=CC=CC=C2)N=C1C)C(=O)[O-]	REAL300017045883	0	45	-1.0	-54.73	372.71	6.49	-48.24
C=C(C)CC(NS(=O)(=O)C1=CC(C)=C2C(=C1)C(C)(C)C(=O)N2C)C(=O)[O-]	REAL300017045884	0	49	-1.0	-53.67	406.15	6.13	-47.54
C=C(C)CC(NS(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21)C(=O)[O-]	REAL300017045885	0	35	-1.0	-46.09	343.84	5.59	-40.50
C=C(C)CC(NS(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1)C(=O)[O-]	REAL300017045886	0	37	-1.0	-55.33	340.56	4.90	-50.43
C=C(C)CC(NS(=O)(=O)N1CCC[C@H]1C(=O)OC)C(=O)[O-]	REAL300017045887	0	40	-1.0	-57.56	335.67	3.40	-54.16
C=C(C)CC(NS(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017045888	0	43	-1.0	-52.98	376.76	7.03	-45.95
C=C(C)CC(NS(=O)(=O)C1=CC=CC=C1C(C)(F)F)C(=O)[O-]	REAL300017045889	0	38	-1.0	-65.52	316.44	5.41	-60.11
C=C(C)CC(NS(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1)C(=O)[O-]	REAL300017045890	0	37	-1.0	-45.52	345.77	2.87	-42.65
C=C(C)CC(NS(=O)(=O)C1=CC=C(Cl)C2=NSN=C21)C(=O)[O-]	REAL300017045891	0	33	-1.0	-43.81	318.84	3.12	-40.69
C=C(C)CC(NS(=O)(=O)C1=CC=NN1COC)C(=O)[O-]	REAL300017045892	0	36	-1.0	-53.16	313.35	0.07	-53.09
C=C(C)CC(NS(=O)(=O)C1=CN=C(Cl)C=C1C)C(=O)[O-]	REAL300017045893	0	34	-1.0	-39.00	312.30	3.64	-35.36
C=C(C)COC1=CC=CC(S(=O)(=O)NC(CC(=C)C)C(=O)[O-])=C1	REAL300017045894	0	43	-1.0	-45.74	374.56	5.90	-39.84
C=C(C)CC(NS(=O)(=O)C1=CN(CC)N=C1C1CC1)C(=O)[O-]	REAL300017045895	0	42	-1.0	-47.94	367.91	4.96	-42.98
C=C(C)CC(NS(=O)(=O)C1=C(C)C=CC2=NSN=C21)C(=O)[O-]	REAL300017045896	0	36	-1.0	-64.26	321.07	3.52	-60.74
C=C(C)CC(NS(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1)C(=O)[O-]	REAL300017045897	0	38	-1.0	-43.87	353.56	7.06	-36.81
C=C(C)CC(NS(=O)(=O)N1CCC(OC(C)=O)C1)C(=O)[O-]	REAL300017045898	0	40	-1.0	-54.75	342.88	3.23	-51.52
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017045899	0	42	-1.0	-43.38	379.56	8.17	-35.21
C=C(C)CC(NS(=O)(=O)C1=CC=C(Br)C(CC)=C1)C(=O)[O-]	REAL300017045900	0	38	-1.0	-50.46	345.76	6.24	-44.22
C=C(C)CC(NS(=O)(=O)C1=CC(C)=NN1C1CCCC1)C(=O)[O-]	REAL300017045901	0	45	-1.0	-45.89	377.59	5.47	-40.42
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=CS1)C(=O)[O-]	REAL300017045902	0	29	-1.0	-49.74	298.13	3.76	-45.98
C=C(C)CC(NS(=O)(=O)C1=CC(CCOC)=CC=C1OC)C(=O)[O-]	REAL300017045903	0	46	-1.0	-46.62	395.08	4.64	-41.98
C=C(C)CC(NS(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl)C(=O)[O-]	REAL300017045904	0	38	-1.0	-44.94	344.12	6.99	-37.95
C=C(C)CC(NS(=O)(=O)C1=C2COCCC2=NN1C)C(=O)[O-]	REAL300017045905	0	40	-1.0	-47.87	338.72	1.96	-45.91
C=C(C)CC(NS(=O)(=O)C1=CC=CC=C1C1CC1)C(=O)[O-]	REAL300017045906	0	39	-1.0	-55.80	324.14	6.05	-49.75
C=C(C)CC(NS(=O)(=O)N1CCC(C)(C)CC1)C(=O)[O-]	REAL300017045907	0	43	-1.0	-41.69	343.29	4.38	-37.31
C=C(C)CC(NS(=O)(=O)N1CCC(COC(C)=O)CC1)C(=O)[O-]	REAL300017045908	0	46	-1.0	-57.14	380.13	4.95	-52.19
C=C(C)CC(NS(=O)(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)OC)C(=O)[O-]	REAL300017045909	0	46	-1.0	-43.21	395.25	5.03	-38.18
C=C(C)CC(NS(=O)(=O)N1CCN(CC(F)F)CC1)C(=O)[O-]	REAL300017045910	0	42	-1.0	-38.30	340.76	1.75	-36.55
C=C(C)CC(NS(=O)(=O)C1=CC=C(OC)N=C1C)C(=O)[O-]	REAL300017045911	0	38	-1.0	-41.87	325.57	1.45	-40.42
C=C(C)CC(NS(=O)(=O)C1=CC(C)=CN=C1OC)C(=O)[O-]	REAL300017045912	0	38	-1.0	-46.13	320.04	2.34	-43.79
C=C(C)CC(NS(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1)C(=O)[O-]	REAL300017045913	0	47	-1.0	-52.66	388.66	4.64	-48.02
C=C(C)CC(NS(=O)(=O)C1=CC(Cl)=CN=C1OC)C(=O)[O-]	REAL300017045914	0	35	-1.0	-41.27	315.62	2.19	-39.08
C=C(C)CC(NS(=O)(=O)C1=CN=C(OC)C(C)=C1)C(=O)[O-]	REAL300017045915	0	38	-1.0	-43.50	337.94	1.68	-41.82
C=C(C)CC(NS(=O)(=O)C1=CN(CC(C)C)N=C1)C(=O)[O-]	REAL300017045916	0	41	-1.0	-46.41	353.85	4.43	-41.98
C=C(C)CC(NS(=O)(=O)C1=CN(C(C)C)N=C1C)C(=O)[O-]	REAL300017045917	0	41	-1.0	-53.41	344.65	3.82	-49.59
C=C(C)CC(NS(=O)(=O)C1=CSC(C(F)(F)F)=N1)C(=O)[O-]	REAL300017045918	0	31	-1.0	-48.19	308.67	2.72	-45.47
C=C(C)CC(NS(=O)(=O)C1=C(C#N)C=CS1)C(=O)[O-]	REAL300017045919	0	30	-1.0	-58.87	285.16	3.00	-55.87
C=C(C)CC(NS(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017045920	0	36	-1.0	-40.01	351.50	6.38	-33.63
C=C(C)CC(NS(=O)(=O)C1=CC=NN1C(C)C)C(=O)[O-]	REAL300017045921	0	38	-1.0	-44.12	325.98	3.48	-40.64
C=C(C)CC(NS(=O)(=O)C1=CN=C(C(=O)OC)C(C)=C1)C(=O)[O-]	REAL300017045922	0	40	-1.0	-43.11	357.71	3.64	-39.47
C=C(C)CC(NS(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017045923	0	35	-1.0	-61.24	317.58	5.51	-55.73
C=C(C)CC(NS(=O)(=O)C1=CC=NN1CC1CC1)C(=O)[O-]	REAL300017045924	0	39	-1.0	-42.26	336.93	4.13	-38.13
C=C(C)CC(NS(=O)(=O)C1=CC=NN1C1=CC=CC=C1)C(=O)[O-]	REAL300017045925	0	39	-1.0	-57.72	335.29	4.91	-52.81
C=C(C)CC(NS(=O)(=O)CC1=CC(OC)=NO1)C(=O)[O-]	REAL300017045926	0	35	-1.0	-55.31	319.33	0.46	-54.85
C=C(C)CC(NS(=O)(=O)N1CCC2=CC=CN=C21)C(=O)[O-]	REAL300017045927	0	37	-1.0	-64.12	319.45	4.50	-59.62
C=C(C)CC(NS(=O)(=O)C1=C(C)N(C(C)C)N=C1)C(=O)[O-]	REAL300017045928	0	41	-1.0	-50.75	344.21	3.89	-46.86
C=C(C)CC(NS(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1)C(=O)[O-]	REAL300017045929	0	39	-1.0	-41.26	348.22	6.42	-34.84
C=C(C)CC(NS(=O)(=O)C1=CN=CC(C(F)F)=C1)C(=O)[O-]	REAL300017045930	0	34	-1.0	-50.85	315.41	3.24	-47.61
C=C(C)CC(NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2C)C=C1)C(=O)[O-]	REAL300017045931	0	46	-1.0	-52.19	396.96	7.76	-44.43
C=C(C)CC(NS(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1)C(=O)[O-]	REAL300017045932	0	39	-1.0	-55.70	349.32	6.46	-49.24
C=C(C)CC(NC(=O)N1CCC(C(F)(F)F)CC1)C(=O)[O-]	REAL300017045933	0	39	-1.0	-56.04	322.46	7.55	-48.49
C=C(C)CC(NS(=O)(=O)C1=CNC2=CC(Cl)=CC=C12)C(=O)[O-]	REAL300017045934	0	36	-1.0	-58.73	333.20	4.51	-54.22
C=C(C)CC(NC(=O)N1CC=C(Br)CC1)C(=O)[O-]	REAL300017045935	0	34	-1.0	-52.13	297.23	7.36	-44.77
C=C(C)CC(NS(=O)(=O)C1=CC(C(F)F)=CC=C1F)C(=O)[O-]	REAL300017045936	0	35	-1.0	-45.26	325.81	5.23	-40.03
C=C(C)CC(NS(=O)(=O)N(C)C1CCS(=O)(=O)C1)C(=O)[O-]	REAL300017045937	0	40	-1.0	-49.68	343.37	-0.01	-49.69
C=C(C)CC(NS(=O)(=O)N1CC2CCC(C1)O2)C(=O)[O-]	REAL300017045938	0	39	-1.0	-39.81	300.12	2.18	-37.63
C=C(C)CC(NS(=O)(=O)N1CCC(C#N)CC1)C(=O)[O-]	REAL300017045939	0	38	-1.0	-57.14	323.22	3.65	-53.49
C=C(C)CC(NS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1)C(=O)[O-]	REAL300017045940	0	41	-2.0	-99.38	362.00	6.65	-92.73
C=C(C)CC(NS(=O)(=O)C1=CC=CC=C1C1CC1(F)F)C(=O)[O-]	REAL300017045941	0	39	-1.0	-61.39	341.79	6.39	-55.00
C=C(C)CC(NS(=O)(=O)C1=CC=C(C)C(Cl)=C1Cl)C(=O)[O-]	REAL300017045942	0	35	-1.0	-50.63	328.02	5.67	-44.96
C=C(C)CC(NS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F)C(=O)[O-]	REAL300017045943	0	36	-1.0	-48.66	334.19	4.04	-44.62
C=C(C)CC(NS(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017045944	0	39	-1.0	-54.75	349.39	5.21	-49.54
C=C(C)CC([N-]S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017045944	1	38	-2.0	-130.67	355.77	5.03	-125.64
C=C(C)CC(NS(=O)(=O)C1=CC=C(OC)C=C1C(F)F)C(=O)[O-]	REAL300017045945	0	39	-1.0	-61.75	330.34	4.10	-57.65
C=C(C)CC(NS(=O)(=O)C1=CC(C(F)(F)F)=CN=C1OC)C(=O)[O-]	REAL300017045946	0	38	-1.0	-40.25	337.97	2.70	-37.55
C=C(C)CC(NS(=O)(=O)C1=CC=C(C)C2=CC=CN=C21)C(=O)[O-]	REAL300017045947	0	40	-1.0	-62.71	339.09	5.78	-56.93
C=C(C)CC(NC(=O)N1CC(OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017045948	0	44	-1.0	-56.85	372.65	7.73	-49.12
C=C(C)CC(NC(=O)N1CC(NC(=O)OC(C)(C)C)C1)C(=O)[O-]	REAL300017045949	0	47	-1.0	-55.44	383.51	4.53	-50.91
C=C(C)CC(NC(=O)N1CCC(COC(C)=O)CC1)C(=O)[O-]	REAL300017045950	0	45	-1.0	-59.88	363.77	8.22	-51.66
C=C(C)CC(NS(=O)(=O)N1CC=C(Br)CC1)C(=O)[O-]	REAL300017045951	0	35	-1.0	-38.69	321.43	3.98	-34.71
C=C(C)CC(NS(=O)(=O)C1=C(CC)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017045952	0	37	-2.0	-108.59	342.79	4.74	-103.85
C=C(C)CC(NS(=O)(=O)C1=CC(C)=CC=C1OC(C)C)C(=O)[O-]	REAL300017045953	0	45	-1.0	-47.33	377.24	6.45	-40.88
C=C(C)CC(NS(=O)(=O)C1=C(C)SC(Cl)=C1)C(=O)[O-]	REAL300017045954	0	32	-1.0	-53.35	306.56	4.66	-48.69
C=C(C)CC(NS(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21)C(=O)[O-]	REAL300017045955	0	39	-1.0	-52.56	354.48	5.10	-47.46
C=C(C)CC(NS(=O)(=O)C1=C2CCCCN2N=C1)C(=O)[O-]	REAL300017045956	0	39	-1.0	-44.72	331.91	3.58	-41.14
CS(=O)(=O)N[C@@H](CC(=O)[O-])C1=CC=CC(I)=C1	REAL300017045957	0	28	-1.0	-46.52	274.99	3.54	-42.98
CN(C)S(=O)(=O)N[C@@H](CC(=O)[O-])C1=CC=CC(I)=C1	REAL300017045958	0	33	-1.0	-51.62	312.94	4.43	-47.19
CCCS(=O)(=O)N[C@@H](CC(=O)[O-])C1=CC=CC(I)=C1	REAL300017045959	0	34	-1.0	-53.67	324.33	5.67	-48.00
O=C([O-])C[C@H](NS(=O)(=O)C1CC1)C1=CC=CC(I)=C1	REAL300017045960	0	32	-1.0	-46.54	305.99	5.31	-41.23
CC(=O)N[C@@H](CC(=O)[O-])C1=CC=CC(I)=C1	REAL300017045961	0	27	-1.0	-47.01	266.03	6.56	-40.45
COC(=O)N[C@@H](CC(=O)[O-])C1=CC=CC(I)=C1	REAL300017045962	0	28	-1.0	-46.14	276.94	6.21	-39.93
O=C([O-])C[C@H](NC(=O)OCC1CC1)C1=CC=CC(I)=C1	REAL300017045963	0	35	-1.0	-46.58	330.21	8.84	-37.74
O=C([O-])C[C@H](NC(=O)OC1CCC1)C1=CC=CC(I)=C1	REAL300017045964	0	35	-1.0	-46.24	318.07	7.61	-38.63
O=C([O-])C[C@H](NC(=O)OCCCF)C1=CC=CC(I)=C1	REAL300017045965	0	34	-1.0	-46.08	326.90	8.08	-38.00
O=C([O-])C[C@H](NC(=O)C1CC1)C1=CC=CC(I)=C1	REAL300017045966	0	31	-1.0	-53.77	289.96	7.50	-46.27
CCC(C)OC(=O)N[C@@H](CC(=O)[O-])C1=CC=CC(I)=C1	REAL300017045967	0	37	-1.0	-47.70	339.81	8.63	-39.07
C=CC(=O)N[C@@H](CC(=O)[O-])C1=CC=CC(I)=C1	REAL300017045968	0	28	-1.0	-47.81	278.26	7.14	-40.67
CN(C)C(=O)N[C@@H](CC(=O)[O-])C1=CC=CC(I)=C1	REAL300017045969	0	32	-1.0	-48.80	298.25	7.48	-41.32
CCN(CC)C(=O)N[C@@H](CC(=O)[O-])C1=CC=CC(I)=C1	REAL300017045970	0	38	-1.0	-49.95	341.85	9.47	-40.48
CCN(C)C(=O)N[C@@H](CC(=O)[O-])C1=CC=CC(I)=C1	REAL300017045971	0	35	-1.0	-49.00	320.06	8.48	-40.52
CC(C)N(C)C(=O)N[C@@H](CC(=O)[O-])C1=CC=CC(I)=C1	REAL300017045972	0	38	-1.0	-49.48	336.25	8.99	-40.49
CCCN(C)C(=O)N[C@@H](CC(=O)[O-])C1=CC=CC(I)=C1	REAL300017045973	0	38	-1.0	-49.05	341.56	9.24	-39.81
O=C([O-])C[C@H](NC(=O)N1CCC1)C1=CC=CC(I)=C1	REAL300017045974	0	33	-1.0	-57.08	302.94	7.10	-49.98
CN(C(=O)N[C@@H](CC(=O)[O-])C1=CC=CC(I)=C1)C1CC1	REAL300017045975	0	36	-1.0	-51.29	326.37	8.88	-42.41
O=C([O-])C[C@H](NC(=O)OCC(F)F)C1=CC=CC(I)=C1	REAL300017045976	0	31	-1.0	-48.81	311.83	7.45	-41.36
CC(=O)N(C)C(=O)N[C@@H](CC(=O)[O-])C1=CC=CC(I)=C1	REAL300017045977	0	34	-1.0	-57.31	314.86	9.08	-48.23
CN1C=C(S(=O)(=O)N2CCC(C3=NC(C(=O)[O-])=CS3)CC2)C=N1	REAL300017045978	0	38	-1.0	-59.82	344.64	3.33	-56.49
CC1=CC=C(S(=O)(=O)N2CCC(C3=NC(C(=O)[O-])=CS3)CC2)C=C1	REAL300017045979	0	41	-1.0	-56.63	361.49	6.29	-50.34
O=C([O-])C1=CSC(C2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CC=C3)CC2)=N1	REAL300017045980	0	40	-2.0	-108.11	368.09	6.20	-101.91
O=C([O-])C1=CSC(C2CCN(S(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300017045981	0	40	-2.0	-104.69	368.55	6.19	-98.50
CN1C=C(S(=O)(=O)N2CCC(C3=NC(C(=O)[O-])=CS3)CC2)C=C1C(=O)[O-]	REAL300017045982	0	41	-2.0	-107.73	375.19	5.53	-102.20
CN(C)S(=O)(=O)N1CCC(C2=NC(C(=O)[O-])=CS2)CC1	REAL300017045983	0	36	-1.0	-56.61	316.36	2.84	-53.77
N#CC1=CC=CC=C1CS(=O)(=O)N1CCC(C2=NC(C(=O)[O-])=CS2)CC1	REAL300017045984	0	42	-1.0	-63.24	382.21	6.59	-56.65
O=C([O-])C1=CSC(C2CCN(S(=O)(=O)C=CC3=CC=CC=C3)CC2)=N1	REAL300017045985	0	42	-1.0	-57.22	371.54	6.82	-50.40
CC1=NN(C)C(C)=C1S(=O)(=O)N1CCC(C2=NC(C(=O)[O-])=CS2)CC1	REAL300017045986	0	44	-1.0	-58.87	374.77	4.59	-54.28
CC1=NNC(C)=C1S(=O)(=O)N1CCC(C2=NC(C(=O)[O-])=CS2)CC1	REAL300017045987	0	41	-1.0	-57.82	353.27	3.35	-54.47
O=C([O-])C1=CSC(C2CCN(S(=O)(=O)CC3=CC=CC=C3)CC2)=N1	REAL300017045988	0	41	-1.0	-59.99	363.88	6.36	-53.63
COC1=CC=C(S(=O)(=O)N2CCC(C3=NC(C(=O)[O-])=CS3)CC2)C=C1	REAL300017045989	0	42	-1.0	-57.38	369.60	4.91	-52.47
O=C([O-])C1=CSC(C2CCN(S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-])CC2)=N1	REAL300017045990	0	40	-1.0	-67.48	353.36	7.21	-60.27
CCOC1=CC=C(S(=O)(=O)N2CCC(C3=NC(C(=O)[O-])=CS3)CC2)C=C1	REAL300017045991	0	45	-1.0	-57.17	391.44	5.83	-51.34
O=C([O-])C1=CSC(C2CCN(S(=O)(=O)C3=CC=C(F)C=C3F)CC2)=N1	REAL300017045992	0	38	-1.0	-56.02	347.31	5.58	-50.44
O=C([O-])C1=CSC(C2CCN(S(=O)(=O)C3=CC=C(F)C=C3)CC2)=N1	REAL300017045993	0	38	-1.0	-56.39	346.50	5.68	-50.71
O=C([O-])C1=CSC(C2CCN(S(=O)(=O)C3=CC=CC(F)=C3)CC2)=N1	REAL300017045994	0	38	-1.0	-57.23	346.51	5.68	-51.55
CC1=CC(C)=C(S(=O)(=O)N2CCC(C3=NC(C(=O)[O-])=CS3)CC2)C(C)=C1	REAL300017045995	0	47	-1.0	-55.42	381.54	7.60	-47.82
O=C([O-])C1=CSC(C2CCN(S(=O)(=O)C3=CC=C(F)C(F)=C3)CC2)=N1	REAL300017045996	0	38	-1.0	-57.44	352.78	5.73	-51.71
CC1=CC=CC(S(=O)(=O)N2CCC(C3=NC(C(=O)[O-])=CS3)CC2)=C1	REAL300017045997	0	41	-1.0	-56.81	361.03	6.31	-50.50
O=C([O-])C1=CSC(C2CCN(S(=O)(=O)C3=CC=CC=C3F)CC2)=N1	REAL300017045998	0	38	-1.0	-57.64	340.92	5.51	-52.13
O=C([O-])C1=CSC(C2CCN(S(=O)(=O)C3=CC=CC(Cl)=C3)CC2)=N1	REAL300017045999	0	38	-1.0	-56.73	356.83	6.13	-50.60
CC(=O)C1=CC=C(S(=O)(=O)N2CCC(C3=NC(C(=O)[O-])=CS3)CC2)C=C1	REAL300017046000	0	43	-1.0	-60.59	381.33	6.04	-54.55
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC=C(C)C(F)=C1)C(=O)[O-]	REAL300017048853	0	40	-1.0	-56.64	335.71	5.52	-51.12
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(CC#N)C=C1)C(=O)[O-]	REAL300017048854	0	38	-1.0	-62.01	328.35	5.26	-56.75
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(F)=C(F)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017048855	0	40	-1.0	-49.51	351.70	4.83	-44.68
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2)C(=O)[O-]	REAL300017048856	0	46	-1.0	-55.60	369.45	5.54	-50.06
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CCC2(CCCCC2)CC1)C(=O)[O-]	REAL300017048857	0	52	-1.0	-53.54	373.07	5.74	-47.80
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC2=CC=C(C)N=C21)C(=O)[O-]	REAL300017048858	0	42	-1.0	-53.50	348.42	5.42	-48.08
CC[C@@H](C)[C@@H](NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017048859	0	42	-1.0	-67.50	350.01	5.99	-61.51
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(C2CCOCC2)N=C1)C(=O)[O-]	REAL300017048860	0	45	-1.0	-55.54	364.06	2.64	-52.90
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCCCOC)C(=O)[O-]	REAL300017048861	0	48	-1.0	-44.76	405.54	5.29	-39.47
CCCN1C=NC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=C1	REAL300017048862	0	40	-1.0	-63.12	333.91	4.88	-58.24
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017048863	0	35	-1.0	-37.60	329.96	5.09	-32.51
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017048863	1	34	-2.0	-122.16	325.03	5.49	-116.67
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C#N)SC=C1)C(=O)[O-]	REAL300017048864	0	32	-1.0	-55.44	297.70	3.51	-51.93
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1CCC(F)CC1)C(=O)[O-]	REAL300017048865	0	43	-1.0	-58.40	335.00	5.28	-53.12
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(Cl)C(C)=C1)C(=O)[O-]	REAL300017048866	0	37	-1.0	-51.11	320.85	5.19	-45.92
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1)C(=O)[O-]	REAL300017048867	0	40	-1.0	-66.36	334.18	5.06	-61.30
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C2=NC(C)=CS2)C=C1)C(=O)[O-]	REAL300017048868	0	43	-1.0	-54.89	371.58	5.56	-49.33
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017048869	0	40	-1.0	-52.22	361.69	5.32	-46.90
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017048869	1	39	-2.0	-132.75	354.18	5.70	-127.05
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1F)C(=O)[O-]	REAL300017048870	0	43	-1.0	-59.51	367.80	5.48	-54.03
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC=CC(Br)=C1C)C(=O)[O-]	REAL300017048871	0	40	-1.0	-56.46	343.58	5.89	-50.57
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017048872	0	37	-1.0	-55.98	328.86	5.35	-50.63
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1)C(=O)[O-]	REAL300017048873	0	34	-1.0	-49.15	323.41	5.22	-43.93
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017048874	0	41	-1.0	-60.55	342.02	1.52	-59.03
CCCCCCCCOC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)C=C1	REAL300017048875	0	59	-1.0	-53.45	465.70	9.02	-44.43
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(C)(C)C(=O)OC)C=C1)C(=O)[O-]	REAL300017048876	0	49	-1.0	-55.96	395.23	6.44	-49.52
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CCC(CC)CC1)C(=O)[O-]	REAL300017048877	0	45	-1.0	-53.93	343.17	4.52	-49.41
CC[C@@H](C)[C@@H](NS(=O)(=O)CCC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017048878	0	40	-1.0	-55.92	336.90	5.67	-50.25
CC[C@@H](C)[C@@H](NS(=O)(=O)CCC1=CC=CC=C1F)C(=O)[O-]	REAL300017048879	0	40	-1.0	-59.93	336.77	5.62	-54.31
CC[C@@H](C)[C@@H](NS(=O)(=O)CCC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017048880	0	40	-1.0	-58.10	343.16	5.97	-52.13
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Br)=C(F)C=C1OC)C(=O)[O-]	REAL300017048881	0	38	-1.0	-41.86	342.16	4.64	-37.22
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=C(C=C1OC)CCCNC2=O)C(=O)[O-]	REAL300017048882	0	49	-1.0	-51.08	391.28	3.05	-48.03
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=C(CCN(C(C)=O)C2)S1)C(=O)[O-]	REAL300017048883	0	45	-1.0	-60.03	376.64	4.56	-55.47
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)C2=CC(C#N)=CC=C2S1)C(=O)[O-]	REAL300017048884	0	41	-1.0	-55.86	360.52	6.73	-49.13
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CCC(OC)CC1)C(=O)[O-]	REAL300017048885	0	43	-1.0	-53.82	334.89	2.17	-51.65
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC(F)=CC=C1Br)C(=O)[O-]	REAL300017048886	0	37	-1.0	-55.21	332.09	5.45	-49.76
CCC(C)OC1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=C1	REAL300017048887	0	47	-1.0	-54.29	375.41	5.76	-48.53
CC[C@@H](C)[C@@H](NS(=O)(=O)CC(C)CC(F)(F)F)C(=O)[O-]	REAL300017048888	0	39	-1.0	-58.83	321.15	4.29	-54.54
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1)C(=O)[O-]	REAL300017048889	0	41	-1.0	-55.99	353.21	5.98	-50.01
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C2=NC(C)=CO2)=CC=C1C)C(=O)[O-]	REAL300017048890	0	46	-1.0	-59.93	380.18	4.04	-55.89
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(F)C=C1OC)C(=O)[O-]	REAL300017048891	0	38	-1.0	-54.28	321.95	3.99	-50.29
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=C(C(=O)OC)O1)C(=O)[O-]	REAL300017048892	0	40	-1.0	-54.05	344.03	3.52	-50.53
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=CC(C)=C(C(=O)OC)O1)C(=O)[O-]	REAL300017048892	1	39	-2.0	-125.06	336.50	3.92	-121.14
CCC1=NC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=CN1CC1CC1	REAL300017048893	0	47	-1.0	-64.25	386.00	6.08	-58.17
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2CN(C(C)=O)CC2=C1)C(=O)[O-]	REAL300017048894	0	45	-1.0	-58.71	369.12	4.60	-54.11
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=C(C2CC2)S1)C(=O)[O-]	REAL300017048895	0	37	-1.0	-52.11	325.98	3.63	-48.48
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=C2NC=C(Br)C=C12)C(=O)[O-]	REAL300017048896	0	37	-1.0	-65.29	336.05	3.95	-61.34
CCCOC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)C=C1C(C)C	REAL300017048897	0	53	-1.0	-54.15	416.84	7.15	-47.00
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C)C([N+](=O)[O-])=C1C)C(=O)[O-]	REAL300017048898	0	42	-1.0	-51.21	350.38	6.61	-44.60
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C2CC2)C=NN1C)C(=O)[O-]	REAL300017048899	0	41	-1.0	-51.39	330.15	3.87	-47.52
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1)C(=O)[O-]	REAL300017048900	0	47	-1.0	-51.41	387.84	6.45	-44.96
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1)C(=O)[O-]	REAL300017048901	0	48	-1.0	-56.77	402.86	7.45	-49.32
CC[C@@H](C)[C@@H](NS(=O)(=O)CC(OC)C1=CC=C(F)C=C1)C(=O)[O-]	REAL300017048902	0	44	-1.0	-56.09	367.77	5.20	-50.89
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2)C(=O)[O-]	REAL300017048903	0	46	-1.0	-55.77	370.24	5.50	-50.27
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(NC(=O)OC)C(Cl)=C1)C(=O)[O-]	REAL300017048904	0	42	-1.0	-52.87	366.38	2.93	-49.94
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC2=C(C(=O)OC)C=CC=C12)C(=O)[O-]	REAL300017048905	0	46	-1.0	-56.47	378.39	7.00	-49.47
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(NC(=O)OC)C(C)=C1)C(=O)[O-]	REAL300017048906	0	45	-1.0	-54.94	371.08	3.28	-51.66
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1(C(F)F)CCCC1)C(=O)[O-]	REAL300017048907	0	43	-1.0	-55.66	332.02	5.47	-50.19
CCOC1(CS(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)CCOCC1	REAL300017048908	0	48	-1.0	-59.08	363.54	2.83	-56.25
CCOC(CS(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)C1CC1	REAL300017048909	0	44	-1.0	-59.07	349.99	4.38	-54.69
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017048910	0	40	-1.0	-52.39	351.36	4.88	-47.51
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017048910	1	39	-2.0	-132.40	343.86	5.26	-127.14
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=C(C=C1Cl)N(C(C)=O)CC2)C(=O)[O-]	REAL300017048911	0	45	-1.0	-56.15	380.59	5.88	-50.27
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(F)(F)F)=NN1C)C(=O)[O-]	REAL300017048912	0	37	-1.0	-48.19	328.47	2.74	-45.45
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017048913	0	45	-1.0	-57.46	386.71	8.18	-49.28
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(F)=C(Br)C=C1C)C(=O)[O-]	REAL300017048914	0	37	-1.0	-52.25	328.23	5.70	-46.55
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(C)=C1Br)C(=O)[O-]	REAL300017048915	0	37	-1.0	-55.10	321.94	5.45	-49.65
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(F)=C1C(=O)OC)C(=O)[O-]	REAL300017048916	0	40	-1.0	-57.51	345.43	5.36	-52.15
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(C2CCOC2)N=C1)C(=O)[O-]	REAL300017048917	0	42	-1.0	-54.27	344.27	1.86	-52.41
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Br)=CC(OC)=C1)C(=O)[O-]	REAL300017048918	0	38	-1.0	-53.24	336.87	4.01	-49.23
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(OC)=C1)C(=O)[O-]	REAL300017048919	0	40	-1.0	-50.10	340.86	4.84	-45.26
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C)C(=O)[O-]	REAL300017048920	0	40	-1.0	-56.18	339.97	6.05	-50.13
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(CCOC)N=C1)C(=O)[O-]	REAL300017048921	0	41	-1.0	-51.93	345.88	1.73	-50.20
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)N(CC2CC2)N=C1C)C(=O)[O-]	REAL300017048922	0	47	-1.0	-55.49	373.16	5.47	-50.02
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1)C(=O)[O-]	REAL300017048923	0	41	-1.0	-59.42	350.43	4.63	-54.79
CC[C@@H](C)[C@@H](NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1)C(=O)[O-]	REAL300017048924	0	42	-1.0	-58.82	359.42	6.26	-52.56
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(F)C(Br)=C1)C(=O)[O-]	REAL300017048925	0	34	-1.0	-51.22	312.39	4.75	-46.47
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC=C(F)C=C1F)C(=O)[O-]	REAL300017048926	0	37	-1.0	-55.04	320.71	4.91	-50.13
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1)C(=O)[O-]	REAL300017048927	0	41	-1.0	-66.03	350.73	1.95	-64.08
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)OC(=O)N2CC)C(=O)[O-]	REAL300017048928	0	43	-1.0	-59.01	361.25	5.06	-53.95
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(Br)=C1C)C(=O)[O-]	REAL300017048929	0	37	-1.0	-52.35	319.88	5.55	-46.80
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC=C1COC)C(=O)[O-]	REAL300017048930	0	41	-1.0	-54.05	333.64	4.26	-49.79
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(Br)C(OC)=C1)C(=O)[O-]	REAL300017048931	0	38	-1.0	-50.80	335.29	4.07	-46.73
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017048932	0	37	-1.0	-49.42	351.44	1.23	-48.19
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1)C(=O)[O-]	REAL300017048933	0	37	-1.0	-53.30	330.08	3.18	-50.12
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1)C(=O)[O-]	REAL300017048934	0	45	-1.0	-54.42	363.53	5.34	-49.08
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1)C(=O)[O-]	REAL300017048935	0	42	-1.0	-57.09	365.05	0.86	-56.23
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(NS(=O)(=O)CC)C(F)=C1)C(=O)[O-]	REAL300017048936	0	45	-1.0	-55.90	386.50	1.75	-54.15
CCC(=O)NCC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=CC=C1OC	REAL300017048937	0	51	-1.0	-61.10	416.95	3.25	-57.85
CCC1=CC=C(CS(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)C=C1	REAL300017048938	0	43	-1.0	-57.54	351.87	6.25	-51.29
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(OC)=CC=C1Br)C(=O)[O-]	REAL300017048939	0	38	-1.0	-55.97	332.52	4.18	-51.79
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1)C(=O)[O-]	REAL300017048940	0	49	-1.0	-52.88	399.85	4.53	-48.35
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(S(=O)(=O)CC)=C1)C(=O)[O-]	REAL300017048941	0	43	-1.0	-58.90	368.27	2.51	-56.39
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1)C(=O)[O-]	REAL300017048942	0	36	-1.0	-50.28	333.64	4.00	-46.28
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(Br)C(C(C)=O)=C1)C(=O)[O-]	REAL300017048943	0	39	-1.0	-49.75	344.39	5.21	-44.54
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(C)=O)=CC=C1Cl)C(=O)[O-]	REAL300017048944	0	39	-1.0	-47.45	338.04	5.14	-42.31
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Br)=CC(C#N)=C1)C(=O)[O-]	REAL300017048945	0	35	-1.0	-50.47	328.19	5.08	-45.39
CCOC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)C=C1Br	REAL300017048946	0	41	-1.0	-55.19	357.86	4.97	-50.22
CC[C@@H](C)[C@@H](NS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017048947	0	48	-1.0	-60.62	402.47	3.54	-57.08
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=C(F)C=CC=C1F)C(=O)[O-]	REAL300017048948	0	37	-1.0	-60.76	320.32	4.86	-55.90
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=C1	REAL300017048949	0	47	-1.0	-54.01	398.30	5.73	-48.28
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CCOC(C)(C)C1)C(=O)[O-]	REAL300017048950	0	43	-1.0	-52.53	332.22	2.28	-50.25
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=C(OC)C(C)=C1)C(=O)[O-]	REAL300017048951	0	44	-1.0	-53.73	359.68	4.97	-48.76
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OCCC(C)C)C=C1)C(=O)[O-]	REAL300017048952	0	50	-1.0	-53.91	397.98	6.41	-47.50
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1)C(=O)[O-]	REAL300017048953	0	48	-1.0	-53.54	379.48	6.29	-47.25
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OCC(C)C)C=C1)C(=O)[O-]	REAL300017048954	0	47	-1.0	-53.61	378.31	5.82	-47.79
CCCOC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)C=C1	REAL300017048955	0	44	-1.0	-53.61	358.21	5.12	-48.49
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC)C(Cl)=C1)C(=O)[O-]	REAL300017048956	0	38	-1.0	-55.61	331.61	3.93	-51.68
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1)C(=O)[O-]	REAL300017048957	0	38	-1.0	-53.60	340.65	4.21	-49.39
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC)C(C)=C1)C(=O)[O-]	REAL300017048958	0	41	-1.0	-54.65	334.91	4.14	-50.51
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC(C)C)C(C)=C1)C(=O)[O-]	REAL300017048959	0	47	-1.0	-53.72	375.40	5.68	-48.04
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC)C=C1C)C(=O)[O-]	REAL300017048960	0	41	-1.0	-54.52	330.71	4.34	-50.18
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OCCOC)C=C1)C(=O)[O-]	REAL300017048961	0	45	-1.0	-56.23	370.33	3.59	-52.64
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OCCOC)C(C)=C1)C(=O)[O-]	REAL300017048962	0	48	-1.0	-56.26	390.39	4.33	-51.93
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC=CC=C1F)C(=O)[O-]	REAL300017048963	0	37	-1.0	-58.01	315.02	4.83	-53.18
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=C1	REAL300017048964	0	45	-1.0	-59.33	376.10	3.76	-55.57
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1)C(=O)[O-]	REAL300017048965	0	49	-1.0	-53.70	390.02	3.54	-50.16
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1)C(=O)[O-]	REAL300017048966	0	44	-1.0	-59.85	358.25	3.94	-55.91
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C)C=C1Br)C(=O)[O-]	REAL300017048967	0	37	-1.0	-54.32	325.15	5.54	-48.78
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl)C(=O)[O-]	REAL300017048968	0	40	-1.0	-45.42	360.08	2.27	-43.15
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017048969	0	40	-1.0	-59.09	347.35	6.16	-52.93
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C#N)C(Cl)=C1)C(=O)[O-]	REAL300017048970	0	35	-1.0	-52.72	322.29	4.88	-47.84
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(Br)C=C1C)C(=O)[O-]	REAL300017048971	0	37	-1.0	-51.85	322.53	5.66	-46.19
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C([N+](=O)[O-])C=CC(C)=C1C)C(=O)[O-]	REAL300017048972	0	42	-1.0	-58.81	336.58	7.02	-51.79
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1Cl)C(=O)[O-]	REAL300017048973	0	40	-1.0	-44.72	354.08	5.40	-39.32
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1C)C(=O)[O-]	REAL300017048974	0	43	-1.0	-65.57	362.04	2.57	-63.00
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F)C(=O)[O-]	REAL300017048975	0	38	-1.0	-51.20	331.78	6.05	-45.15
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(Cl)C(C#N)=C1)C(=O)[O-]	REAL300017048976	0	35	-1.0	-53.39	321.59	4.89	-48.50
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)N(CC)CC)C=C1)C(=O)[O-]	REAL300017048977	0	50	-1.0	-57.93	396.57	5.81	-52.12
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1)C(=O)[O-]	REAL300017048978	0	46	-1.0	-55.59	394.36	1.94	-53.65
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)NC)C=C1)C(=O)[O-]	REAL300017048979	0	42	-1.0	-57.89	362.70	0.26	-57.63
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(CCNC(C)=O)S1)C(=O)[O-]	REAL300017048980	0	44	-1.0	-63.75	382.92	3.05	-60.70
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)OC)O1)C(=O)[O-]	REAL300017048981	0	37	-1.0	-54.70	326.84	2.93	-51.77
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=CC=C(C(=O)OC)O1)C(=O)[O-]	REAL300017048981	1	36	-2.0	-123.81	318.61	3.33	-120.48
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)N=C(C)S1)C(=O)[O-]	REAL300017048982	0	36	-1.0	-52.70	311.52	2.71	-49.99
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017048983	0	35	-2.0	-151.59	304.17	6.13	-145.46
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017048983	1	36	-1.0	-64.31	312.69	5.85	-58.46
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1)C(=O)[O-]	REAL300017048984	0	37	-1.0	-55.91	343.16	5.81	-50.10
CCOC(=O)C1=C(C)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=C(C)N1	REAL300017048985	0	47	-1.0	-57.98	379.21	4.71	-53.27
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017048986	0	34	-1.0	-59.27	303.60	4.99	-54.28
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017048986	1	33	-2.0	-136.41	301.07	5.35	-131.06
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C2=CSC(C)=N2)S1)C(=O)[O-]	REAL300017048987	0	40	-1.0	-54.83	366.25	4.67	-50.16
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1)C(=O)[O-]	REAL300017048988	0	54	-1.0	-52.67	420.00	7.72	-44.95
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1)C(=O)[O-]	REAL300017048989	0	44	-1.0	-57.95	383.33	3.66	-54.29
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1C)C(=O)[O-]	REAL300017048990	0	43	-1.0	-62.75	355.95	5.70	-57.05
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017048991	0	36	-1.0	-53.20	321.29	6.12	-47.08
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(OC)=C(OC)C=C1F)C(=O)[O-]	REAL300017048992	0	42	-1.0	-46.68	351.14	3.45	-43.23
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(OC)=C(OC)C=C1C)C(=O)[O-]	REAL300017048993	0	45	-1.0	-57.33	360.62	4.24	-53.09
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017048994	0	35	-2.0	-130.19	325.86	7.20	-122.99
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017048994	1	36	-1.0	-52.81	333.07	6.82	-45.99
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=CC2=CC=CN=C21)C(=O)[O-]	REAL300017048995	0	42	-1.0	-51.40	344.78	5.44	-45.96
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21)C(=O)[O-]	REAL300017048996	0	37	-1.0	-59.52	324.08	4.94	-54.58
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(C)C(C(N)=O)=C1)C(=O)[O-]	REAL300017048997	0	39	-1.0	-55.38	328.08	0.27	-55.11
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(Cl)C=C1C)C(=O)[O-]	REAL300017048998	0	37	-1.0	-51.97	317.97	5.55	-46.42
CCOC(=O)C1CCCN1S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC	REAL300017048999	0	45	-1.0	-57.56	359.21	4.38	-53.18
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(C)C(C(=O)NC)=C1)C(=O)[O-]	REAL300017049000	0	42	-1.0	-55.39	350.02	1.76	-53.63
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(C(F)F)=C1)C(=O)[O-]	REAL300017049148	0	37	-1.0	-57.19	319.56	5.03	-52.16
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017049149	0	37	-1.0	-50.11	341.90	5.62	-44.49
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C(=O)[O-]	REAL300017049150	0	37	-1.0	-49.58	330.81	5.21	-44.37
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=CC(Br)=C1)C(=O)[O-]	REAL300017049151	0	37	-1.0	-51.71	328.81	5.37	-46.34
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC	REAL300017049152	0	45	-1.0	-60.12	350.95	1.98	-58.14
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC=C1SC)C(=O)[O-]	REAL300017049153	0	38	-1.0	-58.68	322.61	5.24	-53.44
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C)C(=O)[O-]	REAL300017049154	0	45	-1.0	-63.77	356.80	3.71	-60.06
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C(=O)[O-]	REAL300017049155	0	46	-1.0	-56.17	377.70	4.12	-52.05
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(F)=C(OC)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017049156	0	40	-1.0	-47.66	349.64	4.92	-42.74
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(NC(=O)OC)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017049157	0	44	-1.0	-50.49	377.02	3.40	-47.09
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C=C1OC)C(=O)[O-]	REAL300017049158	0	44	-1.0	-55.11	370.27	4.59	-50.52
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Br)=C(F)C=C1C)C(=O)[O-]	REAL300017049159	0	37	-1.0	-52.70	328.94	5.70	-47.00
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017049160	0	42	-1.0	-61.23	346.20	6.22	-55.01
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC=CC2=CC=CN=C21)C(=O)[O-]	REAL300017049161	0	42	-1.0	-62.80	348.87	5.36	-57.44
CC[C@@H](C)[C@@H](NS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)[O-]	REAL300017049162	0	40	-1.0	-62.87	329.20	0.54	-62.33
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C)C(=O)[O-]	REAL300017049163	0	44	-1.0	-57.32	366.30	5.00	-52.32
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)C(=O)[O-]	REAL300017049164	0	39	-1.0	-55.49	334.37	4.27	-51.22
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(F)C=C(OC)C=C1F)C(=O)[O-]	REAL300017049165	0	38	-1.0	-56.88	322.58	3.62	-53.26
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=C(F)C=C(OC)C=C1F)C(=O)[O-]	REAL300017049165	1	37	-2.0	-137.98	317.04	4.10	-133.88
CCOC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)C(C)=C1	REAL300017049166	0	44	-1.0	-54.14	352.57	5.27	-48.87
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(S(=O)(=O)NC)=C1)C(=O)[O-]	REAL300017049167	0	42	-1.0	-61.31	362.00	0.27	-61.04
CC[C@@H](C)[C@@H](NS(=O)(=O)CCS(C)(=O)=O)C(=O)[O-]	REAL300017049168	0	36	-1.0	-63.02	312.71	-0.65	-63.67
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(C)=C1C(=O)OC)C(=O)[O-]	REAL300017049169	0	43	-1.0	-59.77	358.35	5.84	-53.93
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC=C1OC(F)F)C(=O)[O-]	REAL300017049170	0	38	-1.0	-56.84	325.30	4.19	-52.65
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(SC)C=C1)C(=O)[O-]	REAL300017049171	0	38	-1.0	-52.94	325.62	5.12	-47.82
CCCOC(=O)C1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)C=C1	REAL300017049172	0	46	-1.0	-53.57	384.19	6.47	-47.10
CCC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)C=C1	REAL300017049173	0	44	-1.0	-62.55	362.72	3.79	-58.76
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017049174	0	40	-1.0	-59.84	348.42	5.79	-54.05
CC[C@@H](C)[C@@H](NS(=O)(=O)N(CC)CC1=CC=CC=C1)C(=O)[O-]	REAL300017049175	0	45	-1.0	-56.34	353.28	5.80	-50.54
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(CC)C(C)=N1)C(=O)[O-]	REAL300017049176	0	40	-1.0	-62.16	330.65	4.11	-58.05
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017049177	0	33	-1.0	-47.87	311.66	3.30	-44.57
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC2=C1OCCO2)C(=O)[O-]	REAL300017049178	0	40	-1.0	-48.52	329.96	3.85	-44.67
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC2=NC=CC=C21)C(=O)[O-]	REAL300017049179	0	39	-1.0	-55.17	322.70	4.60	-50.57
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1)C(=O)[O-]	REAL300017049180	0	46	-1.0	-56.69	380.30	6.13	-50.56
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017049181	0	34	-1.0	-45.90	295.78	4.25	-41.65
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017049181	1	33	-2.0	-135.80	293.25	4.57	-131.23
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Br)=CC=C1F)C(=O)[O-]	REAL300017049182	0	34	-1.0	-42.67	313.78	4.86	-37.81
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017049183	0	40	-1.0	-51.11	339.82	5.62	-45.49
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300017049184	0	40	-1.0	-56.60	357.24	5.11	-51.49
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C)C(=O)[O-]	REAL300017049185	0	42	-1.0	-51.60	352.41	3.80	-47.80
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC=C(Br)C=C1F)C(=O)[O-]	REAL300017049186	0	37	-1.0	-55.21	336.31	5.45	-49.76
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=C2ON=C(C)C2=C1)C(=O)[O-]	REAL300017049187	0	38	-1.0	-53.94	325.87	1.04	-52.90
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(CCCCl)C=C1)C(=O)[O-]	REAL300017049188	0	43	-1.0	-56.35	366.89	6.94	-49.41
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(COC)=C1)C(=O)[O-]	REAL300017049189	0	41	-1.0	-56.05	341.17	3.81	-52.24
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017049190	0	36	-1.0	-55.75	331.97	5.55	-50.20
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C1)C(=O)[O-]	REAL300017049191	0	43	-1.0	-60.35	382.56	5.36	-54.99
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(F)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017049192	0	40	-1.0	-59.50	337.02	5.71	-53.79
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017049193	0	37	-1.0	-56.41	322.47	5.27	-51.14
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1)C(=O)[O-]	REAL300017049194	0	46	-1.0	-70.08	381.90	2.61	-67.47
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL300017049195	0	41	-1.0	-56.53	355.70	4.59	-51.94
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Br)=CC=C1Cl)C(=O)[O-]	REAL300017049196	0	34	-1.0	-40.56	320.67	5.37	-35.19
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C)C(=O)[O-]	REAL300017049197	0	42	-1.0	-49.99	355.78	1.48	-48.51
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C)C(=O)[O-]	REAL300017049198	0	39	-2.0	-108.80	335.52	5.64	-103.16
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049199	0	36	-2.0	-97.48	330.09	5.14	-92.34
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017049200	0	43	-2.0	-95.05	370.99	3.23	-91.82
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017049201	0	44	-2.0	-104.98	375.05	5.81	-99.17
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017049202	0	43	-2.0	-118.11	362.41	5.31	-112.80
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017049203	0	43	-2.0	-103.97	365.02	4.78	-99.19
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017049204	0	42	-2.0	-120.30	346.38	6.15	-114.15
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C)C(=O)[O-]	REAL300017049205	0	40	-2.0	-119.25	338.38	3.65	-115.60
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049206	0	44	-2.0	-101.52	372.87	4.45	-97.07
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1)C(=O)[O-]	REAL300017049207	0	47	-2.0	-95.29	391.45	5.71	-89.58
CCOC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)C=C1C(=O)[O-]	REAL300017049208	0	43	-2.0	-125.19	363.68	5.62	-119.57
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CSC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049209	0	33	-2.0	-112.88	306.50	3.69	-109.19
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049210	0	36	-2.0	-109.14	319.68	3.79	-105.35
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049211	0	42	-2.0	-120.02	355.97	4.43	-115.59
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017049212	0	46	-2.0	-102.97	394.30	5.90	-97.07
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017049213	0	40	-2.0	-99.32	360.94	5.47	-93.85
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017049214	0	43	-2.0	-98.92	365.67	5.63	-93.29
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017049215	0	49	-2.0	-100.67	408.12	6.56	-94.11
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049216	0	36	-2.0	-93.93	342.24	5.49	-88.44
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C(=O)[O-]	REAL300017049217	0	36	-2.0	-102.52	343.19	5.74	-96.78
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017049218	0	42	-2.0	-102.95	348.89	6.21	-96.74
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C)C(=O)[O-]	REAL300017049219	0	39	-2.0	-100.78	330.32	5.61	-95.17
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049220	0	36	-2.0	-109.62	335.85	5.26	-104.36
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049221	0	36	-2.0	-107.43	320.24	4.72	-102.71
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017049222	0	36	-2.0	-95.19	328.75	5.27	-89.92
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017049223	0	36	-2.0	-101.03	319.06	4.68	-96.35
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C)C(=O)[O-]	REAL300017049224	0	39	-2.0	-109.27	343.72	6.02	-103.25
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049225	0	36	-2.0	-95.60	335.27	5.17	-90.43
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049226	0	36	-2.0	-93.02	332.21	5.10	-87.92
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F)C(=O)[O-]	REAL300017049227	0	39	-2.0	-109.60	340.79	5.40	-104.20
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=CC=C1F	REAL300017049228	0	43	-1.0	-53.80	366.57	5.70	-48.10
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C(=O)[O-]	REAL300017049229	0	42	-1.0	-55.56	350.83	4.82	-50.74
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017049230	0	34	-1.0	-39.62	301.77	4.71	-34.91
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC	REAL300017049231	0	53	-1.0	-64.70	417.90	7.33	-57.37
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017049232	0	37	-1.0	-56.97	336.03	5.72	-51.25
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C#N)C=C1Cl)C(=O)[O-]	REAL300017049233	0	35	-1.0	-51.10	321.13	5.11	-45.99
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1F)C(=O)[O-]	REAL300017049234	0	41	-1.0	-51.99	362.05	3.74	-48.25
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017049235	0	42	-1.0	-54.19	343.01	4.68	-49.51
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1Cl)C(=O)[O-]	REAL300017049236	0	38	-1.0	-40.51	341.04	4.52	-35.99
CCC1=CC=CC(CC)=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC	REAL300017049237	0	46	-1.0	-53.57	341.44	7.31	-46.26
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=CC(S(C)(=O)=O)=C1C)C(=O)[O-]	REAL300017049238	0	46	-1.0	-60.72	373.83	3.10	-57.62
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CSC(C(=O)OC)=C1)C(=O)[O-]	REAL300017049239	0	37	-1.0	-59.26	332.96	3.79	-55.47
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017049240	0	43	-1.0	-59.89	370.35	6.64	-53.25
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300017049241	0	45	-1.0	-53.44	390.77	7.46	-45.98
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300017049242	0	40	-1.0	-58.12	350.84	5.04	-53.08
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300017049243	0	40	-1.0	-56.21	367.56	5.56	-50.65
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(C(=O)OC)=C1C)C(=O)[O-]	REAL300017049244	0	43	-1.0	-54.28	351.34	5.48	-48.80
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017049245	0	36	-1.0	-52.03	335.62	5.38	-46.65
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Br)=CC(F)=C1OC)C(=O)[O-]	REAL300017049246	0	38	-1.0	-49.52	343.34	4.80	-44.72
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)N(C(C)C)N=C1C)C(=O)[O-]	REAL300017049247	0	46	-1.0	-55.73	361.90	4.65	-51.08
CCOC(=O)N1CCC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)CC1	REAL300017049248	0	48	-1.0	-59.24	372.21	3.67	-55.57
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C2=COC(C)=N2)C=C1)C(=O)[O-]	REAL300017049249	0	43	-1.0	-56.50	362.47	3.16	-53.34
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017049250	0	33	-1.0	-47.40	313.24	3.17	-44.23
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=CC=CC=C2O1)C(=O)[O-]	REAL300017049251	0	37	-1.0	-58.17	317.06	4.52	-53.65
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C(=O)[O-]	REAL300017049251	1	36	-2.0	-134.98	308.83	4.94	-130.04
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2OCOC2=C1)C(=O)[O-]	REAL300017049252	0	37	-1.0	-51.66	311.41	2.75	-48.91
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=C2CCCN12)C(=O)[O-]	REAL300017049253	0	38	-1.0	-58.19	309.42	3.28	-54.91
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2OCCCC2=C1)C(=O)[O-]	REAL300017049254	0	42	-1.0	-55.27	339.81	4.72	-50.55
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(OC)=CC=C1Cl)C(=O)[O-]	REAL300017049255	0	38	-1.0	-43.48	324.82	3.94	-39.54
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C(=O)OC)SC2=CC=CC=C21)C(=O)[O-]	REAL300017049256	0	43	-1.0	-59.46	366.57	7.12	-52.34
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(CC(=O)OC)C=C1)C(=O)[O-]	REAL300017049257	0	43	-1.0	-59.23	363.04	5.53	-53.70
CC[C@@H](C)[C@@H](NS(=O)(=O)C1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017049258	0	41	-1.0	-57.88	325.89	5.73	-52.15
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1)C(=O)[O-]	REAL300017049259	0	44	-1.0	-53.07	368.78	5.89	-47.18
CC[C@@H](C)[C@@H](NS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017049260	0	52	-1.0	-57.48	426.32	6.20	-51.28
CC[C@@H](C)[C@@H](NS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017049261	0	52	-1.0	-50.54	427.68	6.29	-44.25
CC[C@@H](C)[C@@H](NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017049262	0	49	-1.0	-58.04	409.61	5.35	-52.69
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1)C(=O)[O-]	REAL300017049263	0	36	-1.0	-49.62	325.39	4.50	-45.12
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2CCN(C(C)=O)C2=C1)C(=O)[O-]	REAL300017049264	0	45	-1.0	-66.31	365.88	5.22	-61.09
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017049265	0	34	-1.0	-52.15	318.57	5.32	-46.83
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1)C(=O)[O-]	REAL300017049266	0	34	-1.0	-51.07	321.51	5.17	-45.90
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)C=C(C)C=C1OC)C(=O)[O-]	REAL300017049267	0	44	-1.0	-59.29	347.14	5.89	-53.40
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C#N)C(C)=C1)C(=O)[O-]	REAL300017049268	0	38	-1.0	-51.60	325.33	4.99	-46.61
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C(F)=C1)C(=O)[O-]	REAL300017049269	0	40	-1.0	-55.78	344.68	4.78	-51.00
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OC)C(=O)[O-]	REAL300017049270	0	38	-1.0	-43.21	328.51	4.49	-38.72
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(OC)=CC=C1C)C(=O)[O-]	REAL300017049271	0	41	-1.0	-59.65	331.41	4.34	-55.31
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C#N)C(Br)=C1)C(=O)[O-]	REAL300017049272	0	35	-1.0	-52.64	326.57	4.97	-47.67
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1C)C(=O)[O-]	REAL300017049273	0	41	-1.0	-56.90	348.27	4.77	-52.13
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)C(Cl)=C(C(=O)OC)S1)C(=O)[O-]	REAL300017049274	0	40	-1.0	-51.20	362.24	4.77	-46.43
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(NC(C)=O)C(F)=C1)C(=O)[O-]	REAL300017049275	0	41	-1.0	-56.46	347.27	3.11	-53.35
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(OC)=C(OC)C=C1Cl)C(=O)[O-]	REAL300017049276	0	42	-1.0	-44.66	358.69	3.98	-40.68
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1)C(=O)[O-]	REAL300017049277	0	38	-1.0	-53.99	330.84	3.74	-50.25
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1)C(=O)[O-]	REAL300017049278	0	37	-1.0	-47.67	329.71	5.16	-42.51
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)NC)C(C)=C1)C(=O)[O-]	REAL300017049279	0	45	-1.0	-56.90	377.45	1.18	-55.72
CCOC(=O)C1=CC2=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=CC=C2S1	REAL300017049280	0	46	-1.0	-52.73	399.96	7.14	-45.59
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(CC#N)=C1)C(=O)[O-]	REAL300017049281	0	38	-1.0	-62.21	328.34	5.25	-56.96
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC)C=C1Br)C(=O)[O-]	REAL300017049282	0	38	-1.0	-52.44	332.49	4.18	-48.26
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1)C(=O)[O-]	REAL300017049283	0	39	-1.0	-60.27	342.22	-0.31	-60.58
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=C(C=C1C)OCO2)C(=O)[O-]	REAL300017049284	0	40	-1.0	-56.61	328.78	3.59	-53.02
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1OC)C(=O)[O-]	REAL300017049285	0	40	-1.0	-51.91	338.41	5.24	-46.67
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017049286	0	34	-1.0	-50.17	317.09	5.22	-44.95
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)C=C(F)C=C1C)C(=O)[O-]	REAL300017049287	0	40	-1.0	-50.02	320.51	5.79	-44.23
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC=C1Br)C(=O)[O-]	REAL300017049288	0	34	-1.0	-52.42	319.77	5.40	-47.02
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=C(C=C1OC)NC(=O)CO2)C(=O)[O-]	REAL300017049289	0	44	-1.0	-45.83	362.48	1.21	-44.62
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C#N)S1)C(=O)[O-]	REAL300017049290	0	32	-1.0	-52.11	298.31	3.67	-48.44
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC2=NSN=C21)C(=O)[O-]	REAL300017049291	0	35	-1.0	-56.81	312.03	2.44	-54.37
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=CC(OC)=C1)C(=O)[O-]	REAL300017049292	0	37	-1.0	-52.73	310.01	1.56	-51.17
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(Br)=C1F)C(=O)[O-]	REAL300017049293	0	34	-1.0	-44.09	310.09	4.78	-39.31
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C(OC)=C1)C(=O)[O-]	REAL300017049294	0	44	-1.0	-54.89	368.15	4.80	-50.09
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017049295	0	38	-1.0	-61.70	337.34	1.38	-60.32
CCOC1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=C1	REAL300017049296	0	41	-1.0	-54.81	337.46	4.31	-50.50
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2)C(=O)[O-]	REAL300017049297	0	45	-1.0	-60.14	365.79	5.32	-54.82
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1)C(=O)[O-]	REAL300017049298	0	38	-1.0	-48.72	342.05	5.28	-43.44
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017049299	0	36	-2.0	-101.59	340.23	5.69	-95.90
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017049300	0	40	-2.0	-110.80	340.14	4.54	-106.26
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049301	0	37	-2.0	-102.02	322.63	2.70	-99.32
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017049302	0	40	-2.0	-99.42	345.26	5.95	-93.47
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017049303	0	36	-2.0	-109.39	331.44	5.45	-103.94
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017049304	0	42	-2.0	-98.98	357.40	6.24	-92.74
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F)C(=O)[O-]	REAL300017049305	0	36	-2.0	-103.78	317.69	4.73	-99.05
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017049306	0	39	-2.0	-100.65	336.72	5.43	-95.22
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049307	0	40	-2.0	-106.65	341.12	4.72	-101.93
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017049308	0	40	-2.0	-98.81	344.89	4.94	-93.87
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017049309	0	40	-2.0	-101.14	351.14	5.00	-96.14
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F)C(=O)[O-]	REAL300017049310	0	36	-2.0	-94.94	321.17	4.76	-90.18
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017049311	0	36	-2.0	-97.91	327.03	5.04	-92.87
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017049312	0	39	-2.0	-103.21	340.07	5.40	-97.81
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017049313	0	44	-2.0	-97.98	377.55	6.06	-91.92
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017049314	0	36	-2.0	-100.82	327.50	4.82	-96.00
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017049314	1	35	-3.0	-199.02	321.65	5.14	-193.88
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049315	0	42	-2.0	-119.87	347.40	5.71	-114.16
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017049316	0	38	-2.0	-92.16	342.75	5.31	-86.85
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(OC)=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017049317	0	40	-2.0	-107.95	355.22	5.38	-102.57
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017049318	0	36	-2.0	-97.20	330.77	5.13	-92.07
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049319	0	39	-2.0	-117.06	338.64	5.30	-111.76
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F)C(=O)[O-]	REAL300017049320	0	39	-2.0	-104.32	334.49	5.31	-99.01
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl)C(=O)[O-]	REAL300017049321	0	39	-2.0	-110.51	346.75	5.86	-104.65
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049322	0	39	-2.0	-115.83	345.76	5.60	-110.23
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017049323	0	39	-2.0	-94.36	342.38	5.87	-88.49
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(OC)C=C1Cl)C(=O)[O-]	REAL300017049324	0	40	-2.0	-109.31	351.20	5.28	-104.03
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F)C(=O)[O-]	REAL300017049325	0	40	-2.0	-94.71	359.74	5.00	-89.71
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017049326	0	38	-2.0	-92.33	332.93	6.19	-86.14
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017049327	0	33	-2.0	-101.70	306.56	3.80	-97.90
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017049328	0	39	-2.0	-104.11	336.74	5.42	-98.69
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049329	0	38	-2.0	-102.59	341.11	5.74	-96.85
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C)C(=O)[O-]	REAL300017049330	0	48	-2.0	-101.11	378.36	7.51	-93.60
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-])C(=O)[O-]	REAL300017049331	0	38	-2.0	-105.35	339.43	6.57	-98.78
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049332	0	45	-2.0	-105.59	365.69	6.40	-99.19
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049333	0	39	-2.0	-95.81	343.71	5.61	-90.20
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049334	0	39	-2.0	-94.91	335.00	5.23	-89.68
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049335	0	42	-2.0	-126.25	355.47	6.77	-119.48
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(Cl)=C1C#N)C(=O)[O-]	REAL300017049336	0	35	-1.0	-54.94	320.74	4.85	-50.09
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C#N)=CC=C1C)C(=O)[O-]	REAL300017049337	0	38	-1.0	-58.67	322.69	5.43	-53.24
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC)C(C(=O)N(C)C)=C1)C(=O)[O-]	REAL300017049338	0	48	-1.0	-58.51	388.79	3.55	-54.96
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017049339	0	42	-1.0	-50.95	359.16	5.23	-45.72
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017049340	0	39	-1.0	-49.62	330.33	5.27	-44.35
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=CC=C1Br)C(=O)[O-]	REAL300017049341	0	37	-1.0	-54.92	325.17	5.54	-49.38
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)OC)=CO1)C(=O)[O-]	REAL300017049342	0	37	-1.0	-54.48	326.47	2.89	-51.59
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1)C(=O)[O-]	REAL300017049342	1	36	-2.0	-130.85	318.95	3.29	-127.56
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(C2=CC=CC=C2OC)N=C1)C(=O)[O-]	REAL300017049343	0	45	-1.0	-59.64	374.65	4.85	-54.79
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=C2C=CSC2=C1)C(=O)[O-]	REAL300017049344	0	36	-1.0	-53.01	318.14	3.58	-49.43
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(N(C)C(C)=O)C=C1)C(=O)[O-]	REAL300017049345	0	44	-1.0	-59.49	353.69	4.33	-55.16
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(OC)C=CS1)C(=O)[O-]	REAL300017049346	0	35	-1.0	-61.82	306.39	2.27	-59.55
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C)C(NC(C)=O)=C1)C(=O)[O-]	REAL300017049347	0	44	-1.0	-63.58	360.99	3.87	-59.71
CC[C@@H](C)[C@@H](NS(=O)(=O)CCCC(F)(F)F)C(=O)[O-]	REAL300017049348	0	36	-1.0	-58.40	310.20	3.74	-54.66
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=NOC2=CC=CC=C21)C(=O)[O-]	REAL300017049349	0	39	-1.0	-58.46	332.34	4.16	-54.30
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2)C(=O)[O-]	REAL300017049350	0	40	-1.0	-56.40	333.19	1.73	-54.67
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2CCCN(C)C2=C1)C(=O)[O-]	REAL300017049351	0	46	-1.0	-55.09	359.61	4.65	-50.44
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1)C(=O)[O-]	REAL300017049352	0	36	-1.0	-51.53	320.88	3.31	-48.22
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=CC=C1Cl)C(=O)[O-]	REAL300017049353	0	37	-1.0	-44.01	320.78	5.41	-38.60
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(OC)C=CC=C1OC)C(=O)[O-]	REAL300017049354	0	42	-1.0	-63.26	337.62	4.66	-58.60
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=C(Cl)C(C)=C1)C(=O)[O-]	REAL300017049355	0	36	-1.0	-48.98	316.81	3.31	-45.67
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1)C(=O)[O-]	REAL300017049356	0	40	-1.0	-55.16	337.43	3.14	-52.02
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017049357	0	33	-1.0	-55.70	307.60	3.86	-51.84
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017049358	0	43	-1.0	-55.37	359.82	5.77	-49.60
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(C)=C1C#N)C(=O)[O-]	REAL300017049359	0	38	-1.0	-58.01	324.51	4.95	-53.06
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(OC)=CC(OC)=C1)C(=O)[O-]	REAL300017049360	0	42	-1.0	-56.51	344.36	2.70	-53.81
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C#N)=CC=C1Cl)C(=O)[O-]	REAL300017049361	0	35	-1.0	-40.37	320.14	5.14	-35.23
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)N=CN2C)C(=O)[O-]	REAL300017049362	0	40	-1.0	-59.16	334.31	5.43	-53.73
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)C=CC2=CC=CN=C21)C(=O)[O-]	REAL300017049363	0	42	-1.0	-67.99	337.91	6.02	-61.97
CCC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)C=C1CC	REAL300017049364	0	46	-1.0	-54.89	363.16	6.65	-48.24
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)C=C([N+](=O)[O-])C=C1C)C(=O)[O-]	REAL300017049365	0	42	-1.0	-46.39	343.33	6.45	-39.94
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(C)=C1Cl)C(=O)[O-]	REAL300017049366	0	37	-1.0	-55.22	319.09	5.30	-49.92
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)OC(C(=O)OC)=C1)C(=O)[O-]	REAL300017049367	0	40	-1.0	-56.43	346.10	3.66	-52.77
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=C(C)S1)C(=O)[O-]	REAL300017049368	0	37	-1.0	-55.68	320.46	4.53	-51.15
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)C=CC=C1F)C(=O)[O-]	REAL300017049369	0	37	-1.0	-60.65	306.04	5.10	-55.55
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=CN=C1N)C(=O)[O-]	REAL300017049370	0	35	-1.0	-51.44	309.44	2.01	-49.43
CCC1=NC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)S1	REAL300017049371	0	36	-1.0	-51.76	316.30	2.72	-49.04
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1)C(=O)[O-]	REAL300017049372	0	40	-1.0	-60.56	335.33	5.61	-54.95
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CSN=C1C(=O)OC)C(=O)[O-]	REAL300017049373	0	36	-1.0	-55.07	319.05	3.01	-52.06
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=C(C(=O)OC)N=CS1)C(=O)[O-]	REAL300017049374	0	35	-2.0	-136.45	319.21	2.28	-134.17
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C(=O)OC)N=CS1)C(=O)[O-]	REAL300017049374	1	36	-1.0	-60.00	316.62	2.25	-57.75
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=C(F)C(C)=C1)C(=O)[O-]	REAL300017049375	0	40	-1.0	-51.42	333.13	5.43	-45.99
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1)C(=O)[O-]	REAL300017049376	0	42	-1.0	-61.40	345.68	2.54	-58.86
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CCC2(CC1)OCCO2)C(=O)[O-]	REAL300017049377	0	45	-1.0	-54.03	348.11	2.03	-52.00
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(C)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017049378	0	41	-1.0	-55.36	348.02	4.20	-51.16
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=CC(Cl)=C1)C(=O)[O-]	REAL300017049379	0	33	-1.0	-49.56	297.19	2.78	-46.78
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(C)=C1F)C(=O)[O-]	REAL300017049380	0	37	-1.0	-56.10	313.09	4.85	-51.25
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)C(C)C)C=C1)C(=O)[O-]	REAL300017049381	0	45	-1.0	-57.02	368.67	5.92	-51.10
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC(Cl)=CC=C1F)C(=O)[O-]	REAL300017049382	0	37	-1.0	-58.73	331.75	5.34	-53.39
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1)C(=O)[O-]	REAL300017049383	0	37	-1.0	-57.60	331.58	5.37	-52.23
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017049384	0	34	-1.0	-59.41	300.02	4.84	-54.57
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017049384	1	33	-2.0	-138.34	297.49	5.22	-133.12
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=CC(F)=C1)C(=O)[O-]	REAL300017049385	0	37	-1.0	-51.72	313.92	4.82	-46.90
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=C(Cl)C(OC)=C1)C(=O)[O-]	REAL300017049386	0	37	-1.0	-47.91	327.01	2.06	-45.85
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC(C#N)=CC=C1F)C(=O)[O-]	REAL300017049387	0	38	-1.0	-60.60	335.87	5.21	-55.39
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)OC)N=C1)C(=O)[O-]	REAL300017049388	0	39	-1.0	-50.24	336.14	2.92	-47.32
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017049389	0	33	-1.0	-54.84	300.78	3.42	-51.42
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017049389	1	32	-2.0	-127.99	300.40	3.86	-124.13
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(COC)C=C1)C(=O)[O-]	REAL300017049390	0	41	-1.0	-55.03	340.42	3.83	-51.20
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C#N)C=C1OC)C(=O)[O-]	REAL300017049391	0	39	-1.0	-54.55	335.61	4.34	-50.21
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1)C(=O)[O-]	REAL300017049392	0	40	-1.0	-55.46	356.89	5.26	-50.20
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2)C(=O)[O-]	REAL300017049393	0	37	-1.0	-40.71	331.30	2.25	-38.46
CCOC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)C=N1	REAL300017049394	0	40	-1.0	-51.71	334.42	1.69	-50.02
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017049395	0	43	-1.0	-66.66	371.11	2.29	-64.37
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(F)C(NC(C)=O)=C1)C(=O)[O-]	REAL300017049396	0	41	-1.0	-63.62	347.10	3.10	-60.52
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2CCCN(C(C)=O)C2=C1)C(=O)[O-]	REAL300017049397	0	48	-1.0	-66.07	377.73	5.67	-60.40
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC2=C1OCO2)C(=O)[O-]	REAL300017049398	0	37	-1.0	-46.48	313.51	2.81	-43.67
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C)C(=O)[O-]	REAL300017049399	0	40	-1.0	-51.30	340.40	6.07	-45.23
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1OC)C(=O)[O-]	REAL300017049400	0	44	-1.0	-48.09	372.47	1.50	-46.59
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2CCN(C(C)=O)CCC2=C1)C(=O)[O-]	REAL300017049401	0	51	-1.0	-57.65	397.89	6.01	-51.64
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017049402	0	43	-1.0	-55.86	370.31	5.55	-50.31
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(C)C)=CC=C1Cl)C(=O)[O-]	REAL300017049403	0	43	-1.0	-42.65	355.60	6.57	-36.08
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CSC2=CC=CC=C12)C(=O)[O-]	REAL300017049404	0	37	-1.0	-54.22	323.82	5.49	-48.73
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017049405	0	37	-1.0	-53.19	328.05	6.16	-47.03
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(C(=O)NCCOC)=C1)C(=O)[O-]	REAL300017049406	0	48	-1.0	-60.17	397.61	2.28	-57.89
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=C1	REAL300017049407	0	47	-1.0	-48.91	391.76	5.53	-43.38
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=CC=C1C	REAL300017049408	0	46	-1.0	-52.48	378.77	6.20	-46.28
CCOC(=O)CC1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=C1	REAL300017049409	0	46	-1.0	-60.14	384.19	6.46	-53.68
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(C(=O)NC)=C1OC)C(=O)[O-]	REAL300017049410	0	45	-1.0	-55.59	382.84	3.90	-51.69
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=C(F)C=C1C	REAL300017049411	0	46	-1.0	-43.37	382.90	6.34	-37.03
CC[C@@H](C)[C@@H](NS(=O)(=O)CCC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300017049412	0	40	-1.0	-55.20	347.22	6.11	-49.09
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=C1	REAL300017049413	0	43	-1.0	-46.30	369.11	5.81	-40.49
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017049414	0	44	-1.0	-55.64	360.29	7.50	-48.14
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)C=C1	REAL300017049415	0	48	-1.0	-57.09	405.24	1.87	-55.22
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017049416	0	37	-1.0	-56.12	325.70	5.38	-50.74
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=CN1C	REAL300017049417	0	46	-1.0	-53.61	388.87	5.31	-48.30
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017049418	0	38	-1.0	-58.50	331.26	5.02	-53.48
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(F)F)C=C1)C(=O)[O-]	REAL300017049419	0	37	-1.0	-55.90	319.54	5.03	-50.87
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(Cl)N=C1C)C(=O)[O-]	REAL300017049420	0	36	-1.0	-49.68	315.26	3.55	-46.13
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(Br)N(C)C(C)=N1)C(=O)[O-]	REAL300017049421	0	37	-1.0	-62.48	327.91	3.56	-58.92
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=C(Br)N(C)C(C)=N1)C(=O)[O-]	REAL300017049421	1	36	-2.0	-143.67	319.66	4.01	-139.66
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017049422	0	35	-1.0	-47.85	309.53	2.93	-44.92
CC[C@@H](C)[C@@H](NS(=O)(=O)CC(C)(C)C(=O)OC)C(=O)[O-]	REAL300017049423	0	42	-1.0	-53.58	334.14	4.02	-49.56
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(C(=O)N(C)CC)=C1)C(=O)[O-]	REAL300017049424	0	47	-1.0	-54.96	379.31	4.97	-49.99
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C=C1F)C(=O)[O-]	REAL300017049425	0	40	-1.0	-51.59	346.79	4.87	-46.72
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1OC)C(=O)[O-]	REAL300017049426	0	45	-1.0	-51.17	381.22	3.53	-47.64
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C)C(C(=O)OC(C)C)=C1)C(=O)[O-]	REAL300017049427	0	49	-1.0	-52.69	399.02	6.91	-45.78
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)C=C1	REAL300017049428	0	46	-1.0	-57.82	389.03	3.31	-54.51
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1(C(=O)OC)CCCC1)C(=O)[O-]	REAL300017049429	0	46	-1.0	-62.51	359.95	5.18	-57.33
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(COC)=C1)C(=O)[O-]	REAL300017049430	0	41	-1.0	-52.96	357.91	4.32	-48.64
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C)=C1)C(=O)[O-]	REAL300017049431	0	40	-1.0	-50.18	339.82	5.61	-44.57
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C(=O)[O-]	REAL300017049432	0	45	-1.0	-53.47	391.48	7.45	-46.02
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(CC(=O)OC)=C1)C(=O)[O-]	REAL300017049433	0	43	-1.0	-60.94	363.06	5.52	-55.42
CC[C@@H](C)[C@@H](NS(=O)(=O)CC12CCC(CC1)C2)C(=O)[O-]	REAL300017049434	0	44	-1.0	-58.18	334.49	5.47	-52.71
CC[C@@H](C)[C@@H](NS(=O)(=O)CCC1=CC=CC=C1Br)C(=O)[O-]	REAL300017049435	0	40	-1.0	-57.82	346.68	6.04	-51.78
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1(C(=O)OC)CCC1)C(=O)[O-]	REAL300017049436	0	43	-1.0	-62.48	348.57	4.46	-58.02
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)S1)C(=O)[O-]	REAL300017049437	0	34	-1.0	-51.32	318.65	4.32	-47.00
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(COC)=CC(C(=O)OC)=C1)C(=O)[O-]	REAL300017049438	0	47	-1.0	-55.54	395.23	4.46	-51.08
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=C1	REAL300017049439	0	50	-1.0	-55.53	417.81	5.38	-50.15
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1(C(=O)OC)CCCCC1)C(=O)[O-]	REAL300017049440	0	49	-1.0	-61.99	372.45	5.58	-56.41
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(OC)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017049441	0	42	-1.0	-61.84	354.12	5.15	-56.69
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017049442	0	35	-2.0	-147.52	308.53	3.48	-144.04
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017049442	1	36	-1.0	-66.41	310.67	2.97	-63.44
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CNC2=CC=CC=C12)C(=O)[O-]	REAL300017049443	0	38	-1.0	-56.47	320.28	4.11	-52.36
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1)C(=O)[O-]	REAL300017049444	0	47	-1.0	-60.50	385.87	7.92	-52.58
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017049445	0	37	-1.0	-55.31	340.63	5.82	-49.49
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC=CC(F)=C1Br)C(=O)[O-]	REAL300017049446	0	37	-1.0	-56.04	332.22	5.38	-50.66
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(Br)C=CC(OC)=C1F)C(=O)[O-]	REAL300017049447	0	38	-1.0	-62.02	332.77	4.29	-57.73
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=C(Br)C=CC(OC)=C1F)C(=O)[O-]	REAL300017049447	1	37	-2.0	-143.70	330.38	4.67	-139.03
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=C(C)C=C(C#N)C=C1C)C(=O)[O-]	REAL300017049448	0	44	-1.0	-57.00	360.49	6.40	-50.60
CC[C@@H](C)[C@@H](NS(=O)(=O)CCC(C)(C)C1CC1)C(=O)[O-]	REAL300017049449	0	46	-1.0	-56.03	349.51	5.55	-50.48
CC[C@@H](C)[C@@H](NS(=O)(=O)C=CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017049450	0	38	-1.0	-55.20	333.45	5.74	-49.46
CC[C@@H](C)[C@@H](NS(=O)(=O)CCCC(C)(F)F)C(=O)[O-]	REAL300017049451	0	39	-1.0	-60.50	324.69	4.27	-56.23
CC[C@@H](C)[C@@H](NS(=O)(=O)CCCC1=CC=CC=C1)C(=O)[O-]	REAL300017049452	0	43	-1.0	-58.65	352.70	6.36	-52.29
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017049453	0	36	-2.0	-99.76	331.48	4.89	-94.87
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017049453	1	35	-3.0	-193.35	326.08	5.15	-188.20
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)OC(C(N)=O)=C1)C(=O)[O-]	REAL300017049454	0	38	-1.0	-60.30	327.76	-0.29	-60.59
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(CC(=O)[O-])=CC(OC)=C1OC)C(=O)[O-]	REAL300017049455	0	47	-2.0	-115.05	389.67	5.43	-109.62
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC)C(=O)[O-]	REAL300017049456	0	40	-2.0	-100.44	343.24	4.50	-95.94
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017049457	0	36	-2.0	-118.28	315.91	4.71	-113.57
CCCC1=CC=CC=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC	REAL300017049458	0	43	-1.0	-56.92	341.00	6.65	-50.27
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=NOC2=C1CCCC2)C(=O)[O-]	REAL300017049459	0	43	-1.0	-61.98	347.35	4.82	-57.16
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CSC=C1C(F)F)C(=O)[O-]	REAL300017049460	0	34	-1.0	-51.66	300.88	4.32	-47.34
CC[C@@H](C)[C@@H](NS(=O)(=O)CCC1=CC=CC(F)=C1)C(=O)[O-]	REAL300017049461	0	40	-1.0	-56.04	337.61	5.65	-50.39
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)N(CC2=CC=CC=C2)N=C1C)C(=O)[O-]	REAL300017049462	0	50	-1.0	-56.65	401.80	6.91	-49.74
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC2=CC=NC=C21)C(=O)[O-]	REAL300017049463	0	39	-1.0	-57.32	322.78	4.68	-52.64
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCN2C(C)=O)C(=O)[O-]	REAL300017049464	0	54	-1.0	-61.17	411.89	6.53	-54.64
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)OC)=CN1C)C(=O)[O-]	REAL300017049465	0	41	-1.0	-60.76	347.45	4.32	-56.44
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1)C(=O)[O-]	REAL300017049466	0	48	-1.0	-55.20	381.66	4.15	-51.05
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1)C(=O)[O-]	REAL300017049467	0	49	-1.0	-66.13	396.74	6.74	-59.39
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)C=C21	REAL300017049468	0	48	-1.0	-75.59	386.16	6.03	-69.56
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(C2CCC2)N=C1)C(=O)[O-]	REAL300017049469	0	41	-1.0	-55.06	336.09	3.79	-51.27
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=NN1C1CCC1)C(=O)[O-]	REAL300017049470	0	41	-1.0	-50.89	332.04	4.10	-46.79
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=NN1CC1CCC1)C(=O)[O-]	REAL300017049471	0	44	-1.0	-49.78	355.29	4.75	-45.03
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049472	0	38	-3.0	-176.98	342.23	5.21	-171.77
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1O)C(=O)[O-]	REAL300017049473	0	40	-2.0	-101.44	344.14	3.79	-97.65
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-])C(=O)[O-]	REAL300017049474	0	36	-3.0	-199.59	318.13	3.37	-196.22
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O)C(=O)[O-]	REAL300017049474	1	37	-2.0	-114.71	325.06	2.46	-112.25
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1)C(=O)[O-]	REAL300017049475	0	35	-2.0	-103.60	309.15	3.05	-100.55
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)NN=C1C(=O)[O-])C(=O)[O-]	REAL300017049476	0	36	-2.0	-111.90	304.60	2.49	-109.41
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1C)C(=O)[O-]	REAL300017049477	0	39	-2.0	-117.37	336.06	5.55	-111.82
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049478	0	33	-2.0	-100.53	315.89	3.66	-96.87
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1)C(=O)[O-]	REAL300017049479	0	40	-1.0	-53.49	353.11	5.04	-48.45
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2NC(=O)COC2=C1)C(=O)[O-]	REAL300017049480	0	40	-1.0	-53.97	336.81	1.31	-52.66
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017049481	0	30	-2.0	-130.31	283.16	3.14	-127.17
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017049481	1	31	-1.0	-54.30	287.96	2.87	-51.43
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=C2CCCCN12)C(=O)[O-]	REAL300017049482	0	41	-1.0	-56.12	325.69	3.88	-52.24
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(F)=C(OC)C(F)=C1)C(=O)[O-]	REAL300017049483	0	38	-1.0	-49.38	331.95	3.63	-45.75
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(F)=C(OC)C=C1F)C(=O)[O-]	REAL300017049484	0	38	-1.0	-42.46	325.18	3.57	-38.89
CCCCCOC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)C=C1C(C)C	REAL300017049485	0	59	-1.0	-54.05	459.84	8.71	-45.34
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=C(OC)C=C1C(C)C)C(=O)[O-]	REAL300017049486	0	50	-1.0	-56.94	387.86	6.13	-50.81
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(F)=CC=C1OC(C)C)C(=O)[O-]	REAL300017049487	0	44	-1.0	-58.61	362.48	5.50	-53.11
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)SC=C1C)C(=O)[O-]	REAL300017049488	0	37	-1.0	-52.46	306.82	4.67	-47.79
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC2=C1OC(C)C2)C(=O)[O-]	REAL300017049489	0	42	-1.0	-59.58	344.75	4.72	-54.86
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017049490	0	42	-1.0	-52.37	355.64	3.78	-48.59
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1)C(=O)[O-]	REAL300017049491	0	42	-1.0	-56.68	354.32	6.30	-50.38
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(F)C=CC(F)=C1OC)C(=O)[O-]	REAL300017049492	0	38	-1.0	-56.51	321.07	4.71	-51.80
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=C(F)C=CC(F)=C1OC)C(=O)[O-]	REAL300017049492	1	37	-2.0	-135.17	315.54	4.96	-130.21
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)SC(C)=C1Br)C(=O)[O-]	REAL300017049493	0	37	-1.0	-54.66	327.74	5.39	-49.27
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(Cl)C=C(C)C=C1Br)C(=O)[O-]	REAL300017049494	0	37	-1.0	-55.41	331.23	6.09	-49.32
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CCC2C)C(=O)[O-]	REAL300017049495	0	51	-1.0	-73.58	394.55	6.05	-67.53
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2)C(=O)[O-]	REAL300017049496	0	40	-1.0	-58.45	336.15	4.60	-53.85
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CC2C)C(=O)[O-]	REAL300017049497	0	48	-1.0	-65.38	385.62	5.72	-59.66
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CSC=C1Cl)C(=O)[O-]	REAL300017049498	0	31	-1.0	-51.74	292.05	3.58	-48.16
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Br)=NN1C)C(=O)[O-]	REAL300017049499	0	34	-1.0	-48.05	308.10	2.25	-45.80
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017049500	0	36	-1.0	-49.24	320.03	3.23	-46.01
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C2N=CC=CN2N=C1C)C(=O)[O-]	REAL300017049501	0	39	-1.0	-63.62	324.36	3.63	-59.99
CC[C@@H](C)[C@@H](NS(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1)C(=O)[O-]	REAL300017049502	0	43	-1.0	-53.99	330.48	4.00	-49.99
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CNC2=CC(Br)=CC=C21)C(=O)[O-]	REAL300017049503	0	38	-1.0	-53.92	342.26	4.70	-49.22
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=NON=C2C=C1)C(=O)[O-]	REAL300017049504	0	35	-1.0	-50.72	300.84	2.87	-47.85
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=CC=CC=C2S1)C(=O)[O-]	REAL300017049505	0	37	-1.0	-56.96	325.52	5.56	-51.40
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CNC2=C(Br)C=CC=C12)C(=O)[O-]	REAL300017049506	0	38	-1.0	-53.54	341.59	4.70	-48.84
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12)C(=O)[O-]	REAL300017049507	0	37	-1.0	-65.88	331.49	3.84	-62.04
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C2CC2)=NN1C)C(=O)[O-]	REAL300017049508	0	41	-1.0	-48.59	333.98	3.78	-44.81
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)C=C(C)C(F)=C1C)C(=O)[O-]	REAL300017049509	0	43	-1.0	-50.53	336.89	6.31	-44.22
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(OC)=C1OC)C(=O)[O-]	REAL300017049510	0	42	-1.0	-55.93	345.33	3.91	-52.02
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1)C(=O)[O-]	REAL300017049511	0	43	-1.0	-65.04	354.41	1.30	-63.74
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(Br)C(C#N)=C1)C(=O)[O-]	REAL300017049512	0	35	-1.0	-53.00	325.87	4.99	-48.01
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=COC2=CC=CC=C12)C(=O)[O-]	REAL300017049513	0	37	-1.0	-53.94	316.32	4.42	-49.52
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(F)C=CC(OC)=C1OC)C(=O)[O-]	REAL300017049514	0	42	-1.0	-59.73	343.63	4.43	-55.30
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=CC(C(=O)OC)=C(Br)O1)C(=O)[O-]	REAL300017049515	0	36	-2.0	-120.43	337.69	3.93	-116.50
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)OC)=C(Br)O1)C(=O)[O-]	REAL300017049515	1	37	-1.0	-51.87	345.94	3.52	-48.35
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(C)N=C1C1CCCC1)C(=O)[O-]	REAL300017049516	0	47	-1.0	-54.15	375.65	5.02	-49.13
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C#N)SC2=CC=CC=C21)C(=O)[O-]	REAL300017049517	0	38	-1.0	-55.34	334.38	5.97	-49.37
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049518	0	40	-2.0	-98.66	358.33	5.19	-93.47
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(C)N=C1C1CC1)C(=O)[O-]	REAL300017049519	0	41	-1.0	-54.67	344.56	3.99	-50.68
CC[C@@H](C)[C@@H](NC(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017049520	0	36	-1.0	-55.01	319.60	7.98	-47.03
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC(F)F)C=C1)C(=O)[O-]	REAL300017049521	0	38	-1.0	-54.25	324.60	3.67	-50.58
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CNC2=CC=C(Br)C=C21)C(=O)[O-]	REAL300017049522	0	38	-1.0	-55.64	341.65	4.73	-50.91
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(F)C=CC2=C1OCO2)C(=O)[O-]	REAL300017049523	0	37	-1.0	-59.89	314.10	3.25	-56.64
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2)C(=O)[O-]	REAL300017049523	1	36	-2.0	-144.32	310.90	3.56	-140.76
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C2N=NN(C)C2=CC=C1)C(=O)[O-]	REAL300017049524	0	39	-1.0	-62.39	331.09	2.54	-59.85
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-])C(=O)[O-]	REAL300017049525	0	34	-2.0	-98.61	326.21	3.74	-94.87
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Br)=C(C)C=C1C)C(=O)[O-]	REAL300017049526	0	40	-1.0	-56.25	341.44	6.23	-50.02
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CCCC(C)(C)C1)C(=O)[O-]	REAL300017049527	0	45	-1.0	-53.24	330.64	4.13	-49.11
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1)C(=O)[O-]	REAL300017049528	0	40	-1.0	-50.35	354.80	5.27	-45.08
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C2C=COC2=C(F)C=C1)C(=O)[O-]	REAL300017049529	0	37	-1.0	-53.52	320.27	4.52	-49.00
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(C)N=C1C1CCC1)C(=O)[O-]	REAL300017049530	0	44	-1.0	-54.34	359.73	4.49	-49.85
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(C)C)=CC=C1C(C)C)C(=O)[O-]	REAL300017049531	0	52	-1.0	-58.24	399.55	8.03	-50.21
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1)C(=O)[O-]	REAL300017049532	0	40	-1.0	-51.17	356.60	5.97	-45.20
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(Cl)SC=C1)C(=O)[O-]	REAL300017049533	0	31	-1.0	-41.01	292.70	3.72	-37.29
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(CC2CCC2)N=C1)C(=O)[O-]	REAL300017049534	0	44	-1.0	-52.42	360.77	4.74	-47.68
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C2CC2)C=CS1)C(=O)[O-]	REAL300017049535	0	38	-1.0	-56.60	322.79	5.31	-51.29
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1)C(=O)[O-]	REAL300017049536	0	45	-1.0	-43.85	382.22	6.99	-36.86
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(C)(C)C(N)=O)C=C1)C(=O)[O-]	REAL300017049537	0	47	-1.0	-61.02	375.16	2.50	-58.52
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(OC)C=CC2=CC=CN=C21)C(=O)[O-]	REAL300017049538	0	43	-1.0	-69.26	348.98	5.34	-63.92
CCCC1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=C1	REAL300017049539	0	43	-1.0	-54.97	350.49	6.30	-48.67
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)OC)=NN1C)C(=O)[O-]	REAL300017049540	0	40	-1.0	-53.56	343.17	2.46	-51.10
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(F)=CC=C1C#N)C(=O)[O-]	REAL300017049541	0	35	-1.0	-55.98	311.75	4.51	-51.47
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C2CCCC2=NN1C)C(=O)[O-]	REAL300017049542	0	41	-1.0	-51.93	330.08	3.57	-48.36
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017049543	0	38	-1.0	-48.11	341.83	5.44	-42.67
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=CC=C(C(=O)OC)C=C2C=C1)C(=O)[O-]	REAL300017049544	0	46	-1.0	-56.11	385.99	7.00	-49.11
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=NN1C(C)(C)C)C(=O)[O-]	REAL300017049545	0	43	-1.0	-51.24	333.39	4.10	-47.14
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(C(C)(C)C)N=C1)C(=O)[O-]	REAL300017049546	0	43	-1.0	-52.86	351.35	3.82	-49.04
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CNN=C1C1CCC1)C(=O)[O-]	REAL300017049547	0	41	-1.0	-52.86	336.76	3.17	-49.69
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=C(C(F)(F)F)C(C)=C1)C(=O)[O-]	REAL300017049548	0	39	-1.0	-47.72	336.37	3.91	-43.81
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017049549	0	37	-1.0	-49.48	330.86	5.17	-44.31
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(CF)C=C1)C(=O)[O-]	REAL300017049550	0	37	-1.0	-54.72	313.35	4.91	-49.81
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C(F)(F)F)SC=C1)C(=O)[O-]	REAL300017049551	0	34	-1.0	-52.74	308.27	4.64	-48.10
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CSC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017049552	0	34	-1.0	-48.90	318.10	4.21	-44.69
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CCC(F)(F)CC1)C(=O)[O-]	REAL300017049553	0	39	-1.0	-52.09	313.91	3.29	-48.80
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1)C(=O)[O-]	REAL300017049554	0	37	-1.0	-47.58	337.29	5.52	-42.06
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC=C1C(F)F)C(=O)[O-]	REAL300017049555	0	37	-1.0	-53.55	307.14	5.45	-48.10
CCCC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=C1	REAL300017049556	0	45	-1.0	-59.15	369.96	6.13	-53.02
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=CC=CC=C2CCC1)C(=O)[O-]	REAL300017049557	0	45	-1.0	-56.71	356.93	7.17	-49.54
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C)C(=O)[O-]	REAL300017049558	0	44	-1.0	-55.40	365.58	5.78	-49.62
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1)C(=O)[O-]	REAL300017049559	0	40	-1.0	-52.19	349.04	5.17	-47.02
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017049560	0	40	-1.0	-53.51	327.25	4.49	-49.02
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F)C(=O)[O-]	REAL300017049561	0	39	-1.0	-43.44	345.73	4.64	-38.80
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1)C(=O)[O-]	REAL300017049562	0	43	-1.0	-61.22	360.28	4.05	-57.17
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CSC=C1C(F)(F)F)C(=O)[O-]	REAL300017049563	0	34	-1.0	-52.72	305.91	4.51	-48.21
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(C2CC2)=C1)C(=O)[O-]	REAL300017049564	0	41	-1.0	-54.12	334.61	6.20	-47.92
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(OC)SC=C1)C(=O)[O-]	REAL300017049565	0	35	-1.0	-43.65	306.20	2.61	-41.04
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017049566	0	37	-1.0	-53.17	316.99	5.71	-47.46
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(=O)OC)=C(C)S1)C(=O)[O-]	REAL300017049567	0	40	-1.0	-51.74	351.67	4.43	-47.31
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C2CC2)C=C1F)C(=O)[O-]	REAL300017049568	0	41	-1.0	-46.69	341.58	6.35	-40.34
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=NN1C1CCCC1)C(=O)[O-]	REAL300017049569	0	44	-1.0	-50.00	346.74	4.55	-45.45
CCC(C)N1N=CC=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC	REAL300017049570	0	43	-1.0	-49.39	340.22	3.76	-45.63
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(NC(=O)NC)C=C1)C(=O)[O-]	REAL300017049571	0	43	-1.0	-63.27	357.29	1.60	-61.67
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=CS1)C(=O)[O-]	REAL300017049572	0	37	-1.0	-59.73	340.79	0.61	-59.12
CC[C@@H](C)[C@@H](NS(=O)(=O)N(C)C1CCCCCC1)C(=O)[O-]	REAL300017049573	0	48	-1.0	-53.45	352.46	5.01	-48.44
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(F)=C(F)C=C1OC)C(=O)[O-]	REAL300017049574	0	38	-1.0	-41.98	327.85	4.09	-37.89
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(C)N=C1C1CCOCC1)C(=O)[O-]	REAL300017049575	0	48	-1.0	-54.25	382.36	3.21	-51.04
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(C(C)(F)F)=C1)C(=O)[O-]	REAL300017049576	0	40	-1.0	-53.15	339.32	5.62	-47.53
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(OC(F)F)=C1)C(=O)[O-]	REAL300017049577	0	38	-1.0	-53.92	324.64	3.68	-50.24
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300017049578	0	49	-1.0	-54.35	379.88	6.63	-47.72
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC)S1)C(=O)[O-]	REAL300017049579	0	35	-1.0	-53.30	309.84	2.57	-50.73
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)C=C(C)C2=CC=CN=C21)C(=O)[O-]	REAL300017049580	0	45	-1.0	-68.25	358.66	6.47	-61.78
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CCC(C(F)(F)F)CC1)C(=O)[O-]	REAL300017049581	0	42	-1.0	-54.12	340.85	4.19	-49.93
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(CCF)N=C1)C(=O)[O-]	REAL300017049582	0	37	-1.0	-55.55	319.62	2.80	-52.75
CCOCC1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=C1	REAL300017049583	0	44	-1.0	-56.02	363.03	4.77	-51.25
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017049584	0	36	-2.0	-119.58	323.54	4.80	-114.78
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017049585	0	36	-2.0	-95.16	325.38	4.74	-90.42
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C2=CC=CC=C2)=NN1C)C(=O)[O-]	REAL300017049586	0	44	-1.0	-52.00	366.51	5.29	-46.71
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(C2CCCCC2)N=C1)C(=O)[O-]	REAL300017049587	0	47	-1.0	-54.79	373.30	5.04	-49.75
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017049588	0	45	-1.0	-53.56	374.74	6.94	-46.62
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC=C1CF)C(=O)[O-]	REAL300017049589	0	37	-1.0	-55.72	308.17	5.02	-50.70
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=C(Br)C(C)=C1)C(=O)[O-]	REAL300017049590	0	40	-1.0	-51.31	343.08	5.84	-45.47
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(Cl)N(CC)N=C1)C(=O)[O-]	REAL300017049591	0	37	-1.0	-52.75	329.01	3.04	-49.71
CC[C@@H](C)[C@@H](NS(=O)(=O)C=CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017049592	0	38	-1.0	-54.98	337.47	5.83	-49.15
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=C(SC(C(=O)OC)=C2)S1)C(=O)[O-]	REAL300017049593	0	40	-1.0	-52.40	371.03	5.34	-47.06
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F)C(=O)[O-]	REAL300017049594	0	33	-2.0	-134.05	311.27	5.34	-128.71
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C(=O)[O-]	REAL300017049595	0	36	-1.0	-44.04	325.39	3.37	-40.67
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C(=O)[O-]	REAL300017049595	1	35	-2.0	-123.64	322.46	3.73	-119.91
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21)C(=O)[O-]	REAL300017049596	0	39	-1.0	-62.09	343.04	5.32	-56.77
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21)C(=O)[O-]	REAL300017049597	0	39	-1.0	-57.99	339.73	5.14	-52.85
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C)C2=CC=CC=C21)C(=O)[O-]	REAL300017049598	0	43	-1.0	-58.32	345.31	7.03	-51.29
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(OC)C=CC(Br)=C1F)C(=O)[O-]	REAL300017049599	0	38	-1.0	-62.72	336.44	5.06	-57.66
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=C(OC)C=CC(Br)=C1F)C(=O)[O-]	REAL300017049599	1	37	-2.0	-145.51	333.29	5.45	-140.06
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OCCF)C=C1)C(=O)[O-]	REAL300017049600	0	41	-1.0	-56.52	343.29	4.46	-52.06
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)C(=O)N2C)C(=O)[O-]	REAL300017049601	0	48	-1.0	-53.32	389.49	5.59	-47.73
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C(=O)[O-]	REAL300017049602	0	34	-1.0	-42.90	314.46	4.79	-38.11
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C(=O)[O-]	REAL300017049602	1	33	-2.0	-125.90	308.98	5.07	-120.83
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=C(C)O1)C(=O)[O-]	REAL300017049603	0	40	-1.0	-61.98	350.21	0.44	-61.54
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(C)N=C1C1=CC=CC=C1)C(=O)[O-]	REAL300017049604	0	44	-1.0	-55.86	361.01	5.63	-50.23
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1)C(=O)[O-]	REAL300017049605	0	40	-1.0	-57.93	355.18	1.77	-56.16
CC[C@@H](C)[C@@H](NS(=O)(=O)C=CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017049606	0	38	-1.0	-53.89	324.90	5.39	-48.50
CC[C@@H](C)[C@@H](NS(=O)(=O)C=CC1=CC=CC(Br)=C1)C(=O)[O-]	REAL300017049607	0	38	-1.0	-53.74	340.50	5.93	-47.81
CC[C@@H](C)[C@@H](NS(=O)(=O)C=CC1=CC=C(Br)C=C1)C(=O)[O-]	REAL300017049608	0	38	-1.0	-53.33	339.78	5.95	-47.38
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C2CC2)S1)C(=O)[O-]	REAL300017049609	0	38	-1.0	-55.69	330.59	5.43	-50.26
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CCCCC1C(=O)OC)C(=O)[O-]	REAL300017049610	0	45	-1.0	-58.70	349.22	4.75	-53.95
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C)C(=O)[O-]	REAL300017049611	0	56	-1.0	-56.22	415.78	8.26	-47.96
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017049612	0	37	-1.0	-50.14	331.52	4.90	-45.24
CC[C@@H](C)[C@@H](NS(=O)(=O)C(C)=CC1=CC=C(OC)C=C1)C(=O)[O-]	REAL300017049613	0	45	-1.0	-55.74	360.90	5.14	-50.60
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C=CC(=O)OC)C=C1)C(=O)[O-]	REAL300017049614	0	44	-1.0	-56.50	372.01	5.99	-50.51
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=NN1	REAL300017049615	0	40	-1.0	-54.02	346.78	1.93	-52.09
CCOC(=O)C1=N[N-]C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=C1	REAL300017049615	1	39	-2.0	-101.93	341.09	1.88	-100.05
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=N[N-]1	REAL300017049615	1	39	-2.0	-102.01	341.14	1.88	-100.13
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(OC)C(OC)=CS1)C(=O)[O-]	REAL300017049616	0	39	-1.0	-58.26	337.18	2.01	-56.25
CC[C@@H](C)[C@@H](NC(=O)N1C[C@H]2CC[C@@](C)(C1)C2(C)C)C(=O)[O-]	REAL300017049617	0	51	-1.0	-56.44	353.26	8.89	-47.55
CC[C@@H](C)[C@@H](NS(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C(=O)[O-]	REAL300017049618	0	46	-1.0	-53.93	344.70	4.50	-49.43
CC[C@@H](C)[C@@H](NS(=O)(=O)N(C)CCC1=CC=CC=C1)C(=O)[O-]	REAL300017049619	0	45	-1.0	-54.50	363.57	5.93	-48.57
CC[C@@H](C)[C@@H](NC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)[O-]	REAL300017049620	0	45	-1.0	-61.33	360.93	11.11	-50.22
CC[C@@H](C)[C@@H](NC(=O)N1CCC(CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300017049621	0	51	-1.0	-57.35	381.99	10.54	-46.81
CC[C@@H](C)[C@@H](NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-]	REAL300017049622	0	52	-1.0	-54.96	386.49	7.07	-47.89
CC[C@@H](C)[C@@H](NC(=O)N1CCC(C(=O)OC)CC1)C(=O)[O-]	REAL300017049623	0	44	-1.0	-58.11	339.03	6.90	-51.21
CC[C@@H](C)[C@@H](NC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)[O-]	REAL300017049624	0	41	-1.0	-62.41	324.06	2.95	-59.46
CC[C@@H](C)[C@@H](NC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C)C(=O)[O-]	REAL300017049625	0	53	-1.0	-60.01	400.48	7.56	-52.45
CC[C@@H](C)[C@@H](NC(=O)N1CCOC(C(=O)OC)C1)C(=O)[O-]	REAL300017049626	0	42	-1.0	-55.60	330.58	5.35	-50.25
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(F)C=CC(Br)=C1OC)C(=O)[O-]	REAL300017049627	0	38	-1.0	-55.42	334.56	5.29	-50.13
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=C(F)C=CC(Br)=C1OC)C(=O)[O-]	REAL300017049627	1	37	-2.0	-133.87	329.72	5.53	-128.34
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F)C(=O)[O-]	REAL300017049628	0	38	-1.0	-58.37	331.72	4.45	-53.92
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1)C(=O)[O-]	REAL300017049629	0	38	-1.0	-57.53	331.53	3.73	-53.80
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C2C=CC=CC2=NN1C)C(=O)[O-]	REAL300017049630	0	40	-1.0	-53.34	329.24	4.07	-49.27
CC[C@@H](C)[C@@H](NC(=O)N1CCC(OC(C)=O)CC1)C(=O)[O-]	REAL300017049631	0	44	-1.0	-56.48	339.47	7.18	-49.30
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)C=CN2C)C(=O)[O-]	REAL300017049632	0	41	-1.0	-57.76	339.03	5.85	-51.91
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F)C(=O)[O-]	REAL300017049633	0	37	-1.0	-53.61	316.62	5.65	-47.96
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1)C(=O)[O-]	REAL300017049634	0	43	-1.0	-52.63	364.97	4.59	-48.04
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=C(Cl)S1)C(=O)[O-]	REAL300017049635	0	31	-1.0	-48.11	311.92	4.21	-43.90
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1)C(=O)[O-]	REAL300017049635	1	30	-2.0	-120.28	304.10	4.65	-115.63
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(Cl)N(C)N=C1)C(=O)[O-]	REAL300017049636	0	34	-1.0	-43.08	306.66	2.23	-40.85
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)N(C2=CC=CC=C2)N=C1C)C(=O)[O-]	REAL300017049637	0	47	-1.0	-52.60	376.98	6.40	-46.20
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=C2C(=C1)C(C)(C)C(=O)N2C)C(=O)[O-]	REAL300017049638	0	51	-1.0	-53.51	403.76	6.00	-47.51
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21)C(=O)[O-]	REAL300017049639	0	37	-1.0	-53.36	340.90	5.46	-47.90
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1)C(=O)[O-]	REAL300017049640	0	39	-1.0	-56.53	338.73	4.76	-51.77
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CCC[C@H]1C(=O)OC)C(=O)[O-]	REAL300017049641	0	42	-1.0	-57.80	337.33	3.46	-54.34
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017049642	0	45	-1.0	-58.77	376.51	7.01	-51.76
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC=C1C(C)(F)F)C(=O)[O-]	REAL300017049643	0	40	-1.0	-62.89	323.74	6.12	-56.77
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1)C(=O)[O-]	REAL300017049644	0	39	-1.0	-52.94	340.98	2.67	-50.27
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(Cl)C2=NSN=C21)C(=O)[O-]	REAL300017049645	0	35	-1.0	-44.62	325.23	2.88	-41.74
CC[C@@H](C)[C@@H](NC(=O)N1CCCC(OC(C)=O)C1)C(=O)[O-]	REAL300017049646	0	44	-1.0	-64.55	340.33	7.14	-57.41
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=NN1COC)C(=O)[O-]	REAL300017049647	0	38	-1.0	-49.75	312.85	0.65	-49.10
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=C(Cl)C=C1C)C(=O)[O-]	REAL300017049648	0	36	-1.0	-52.81	314.35	3.64	-49.17
C=C(C)COC1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=C1	REAL300017049649	0	45	-1.0	-55.10	369.74	5.71	-49.39
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(CC)N=C1C1CC1)C(=O)[O-]	REAL300017049650	0	44	-1.0	-54.71	366.41	4.85	-49.86
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)C=CC2=NSN=C21)C(=O)[O-]	REAL300017049651	0	38	-1.0	-64.79	324.82	3.50	-61.29
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1)C(=O)[O-]	REAL300017049652	0	40	-1.0	-53.87	348.67	6.86	-47.01
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CCC(OC(C)=O)C1)C(=O)[O-]	REAL300017049653	0	42	-1.0	-54.97	343.86	3.23	-51.74
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017049654	0	44	-1.0	-53.69	376.97	8.02	-45.67
CCC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)=CC=C1Br	REAL300017049655	0	40	-1.0	-51.15	344.43	5.97	-45.18
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=NN1C1CCCC1)C(=O)[O-]	REAL300017049656	0	47	-1.0	-50.35	372.86	5.28	-45.07
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=CS1)C(=O)[O-]	REAL300017049657	0	31	-1.0	-50.35	294.95	3.64	-46.71
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(CCOC)=CC=C1OC)C(=O)[O-]	REAL300017049658	0	48	-1.0	-45.60	388.34	4.48	-41.12
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl)C(=O)[O-]	REAL300017049659	0	40	-1.0	-55.01	345.38	7.00	-48.01
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C2COCCC2=NN1C)C(=O)[O-]	REAL300017049660	0	42	-1.0	-51.14	334.14	1.72	-49.42
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC=C1C1CC1)C(=O)[O-]	REAL300017049661	0	41	-1.0	-57.85	330.44	6.36	-51.49
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CCC(C)(C)CC1)C(=O)[O-]	REAL300017049662	0	45	-1.0	-53.07	336.08	4.07	-49.00
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CCC(COC(C)=O)CC1)C(=O)[O-]	REAL300017049663	0	48	-1.0	-57.34	379.60	4.75	-52.59
CC[C@@H](C)[C@@H](NS(=O)(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)OC)C(=O)[O-]	REAL300017049664	0	48	-1.0	-63.93	394.49	4.71	-59.22
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CCN(CC(F)F)CC1)C(=O)[O-]	REAL300017049665	0	44	-1.0	-55.06	348.53	1.87	-53.19
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC)N=C1C)C(=O)[O-]	REAL300017049666	0	40	-1.0	-51.75	329.39	1.72	-50.03
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=CN=C1OC)C(=O)[O-]	REAL300017049667	0	40	-1.0	-46.99	331.78	1.98	-45.01
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1)C(=O)[O-]	REAL300017049668	0	49	-1.0	-54.50	387.24	4.47	-50.03
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(Cl)=CN=C1OC)C(=O)[O-]	REAL300017049669	0	37	-1.0	-52.35	329.28	1.80	-50.55
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=C(OC)C(C)=C1)C(=O)[O-]	REAL300017049670	0	40	-1.0	-50.69	332.75	1.52	-49.17
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(CC(C)C)N=C1)C(=O)[O-]	REAL300017049671	0	43	-1.0	-55.70	349.17	4.26	-51.44
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN(C(C)C)N=C1C)C(=O)[O-]	REAL300017049672	0	43	-1.0	-53.31	352.34	3.82	-49.49
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CSC(C(F)(F)F)=N1)C(=O)[O-]	REAL300017049673	0	33	-1.0	-55.27	311.86	2.35	-52.92
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C#N)C=CS1)C(=O)[O-]	REAL300017049674	0	32	-1.0	-60.22	296.10	3.32	-56.90
CC[C@@H](C)[C@@H](NS(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017049675	0	38	-1.0	-52.27	349.45	6.26	-46.01
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=NN1C(C)C)C(=O)[O-]	REAL300017049676	0	40	-1.0	-50.65	328.53	3.39	-47.26
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=C(C(=O)OC)C(C)=C1)C(=O)[O-]	REAL300017049677	0	42	-1.0	-49.78	352.21	3.47	-46.31
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017049678	0	37	-1.0	-58.63	324.67	6.02	-52.61
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=NN1CC1CC1)C(=O)[O-]	REAL300017049679	0	41	-1.0	-52.92	335.74	3.93	-48.99
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=NN1C1=CC=CC=C1)C(=O)[O-]	REAL300017049680	0	41	-1.0	-51.50	341.20	5.37	-46.13
CC[C@@H](C)[C@@H](NS(=O)(=O)CC1=CC(OC)=NO1)C(=O)[O-]	REAL300017049681	0	37	-1.0	-57.74	317.64	0.36	-57.38
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CCC2=CC=CN=C21)C(=O)[O-]	REAL300017049682	0	39	-1.0	-64.73	320.60	4.47	-60.26
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)N(C(C)C)N=C1)C(=O)[O-]	REAL300017049683	0	43	-1.0	-58.35	350.49	3.94	-54.41
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1)C(=O)[O-]	REAL300017049684	0	41	-1.0	-55.75	345.96	6.27	-49.48
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CN=CC(C(F)F)=C1)C(=O)[O-]	REAL300017049685	0	36	-1.0	-52.51	313.50	3.10	-49.41
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2C)C=C1)C(=O)[O-]	REAL300017049686	0	48	-1.0	-53.32	394.95	7.65	-45.67
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1)C(=O)[O-]	REAL300017049687	0	41	-1.0	-56.39	347.57	6.32	-50.07
CC[C@@H](C)[C@@H](NC(=O)N1CCC(C(F)(F)F)CC1)C(=O)[O-]	REAL300017049688	0	41	-1.0	-54.63	321.84	7.19	-47.44
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CNC2=CC(Cl)=CC=C21)C(=O)[O-]	REAL300017049689	0	38	-1.0	-53.94	337.70	4.59	-49.35
CC[C@@H](C)[C@@H](NC(=O)N1CC=C(Br)CC1)C(=O)[O-]	REAL300017049690	0	36	-1.0	-53.13	297.08	6.84	-46.29
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(F)F)=CC=C1F)C(=O)[O-]	REAL300017049691	0	37	-1.0	-46.82	324.64	5.10	-41.72
CC[C@@H](C)[C@@H](NS(=O)(=O)N(C)C1CCS(=O)(=O)C1)C(=O)[O-]	REAL300017049692	0	42	-1.0	-61.69	341.34	-0.15	-61.84
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CC2CCC(C1)O2)C(=O)[O-]	REAL300017049693	0	41	-1.0	-53.25	318.01	2.23	-51.02
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CCC(C#N)CC1)C(=O)[O-]	REAL300017049694	0	40	-1.0	-58.07	324.32	3.54	-54.53
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1)C(=O)[O-]	REAL300017049695	0	43	-2.0	-109.13	359.28	6.54	-102.59
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=CC=C1C1CC1(F)F)C(=O)[O-]	REAL300017049696	0	41	-1.0	-60.08	342.02	6.48	-53.60
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C)C(Cl)=C1Cl)C(=O)[O-]	REAL300017049697	0	37	-1.0	-42.62	329.48	5.70	-36.92
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F)C(=O)[O-]	REAL300017049698	0	38	-1.0	-49.72	338.02	4.00	-45.72
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017049699	0	41	-1.0	-55.47	347.77	4.96	-50.51
CC[C@@H](C)[C@@H]([N-]S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017049699	1	40	-2.0	-132.23	346.99	5.60	-126.63
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(OC)C=C1C(F)F)C(=O)[O-]	REAL300017049700	0	41	-1.0	-58.72	335.70	4.87	-53.85
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C(F)(F)F)=CN=C1OC)C(=O)[O-]	REAL300017049701	0	40	-1.0	-42.13	349.46	2.33	-39.80
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC=C(C)C2=CC=CN=C21)C(=O)[O-]	REAL300017049702	0	42	-1.0	-53.46	344.61	5.35	-48.11
CC[C@@H](C)[C@@H](NC(=O)N1CC(OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017049703	0	46	-1.0	-58.15	369.52	7.52	-50.63
CC[C@@H](C)[C@@H](NC(=O)N1CC(NC(=O)OC(C)(C)C)C1)C(=O)[O-]	REAL300017049704	0	49	-1.0	-60.41	381.09	4.29	-56.12
CC[C@@H](C)[C@@H](NC(=O)N1CCC(COC(C)=O)CC1)C(=O)[O-]	REAL300017049705	0	47	-1.0	-60.73	360.81	7.90	-52.83
CC[C@@H](C)[C@@H](NC(=O)N1CCCC(C(=O)OC)C1)C(=O)[O-]	REAL300017049706	0	44	-1.0	-56.69	338.53	6.94	-49.75
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CC=C(Br)CC1)C(=O)[O-]	REAL300017049707	0	37	-1.0	-51.54	314.61	3.66	-47.88
CCC1=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H](C)CC)C=C(C(=O)[O-])O1	REAL300017049708	0	39	-2.0	-108.99	340.21	4.59	-104.40
CC[C@@H](C)[C@@H](NS(=O)(=O)N1CCC(F)(F)C1)C(=O)[O-]	REAL300017049709	0	36	-1.0	-51.32	300.87	2.51	-48.81
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CC(C)=CC=C1OC(C)C)C(=O)[O-]	REAL300017049710	0	47	-1.0	-59.68	377.49	6.09	-53.59
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C(C)SC(Cl)=C1)C(=O)[O-]	REAL300017049711	0	34	-1.0	-53.25	312.26	4.59	-48.66
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21)C(=O)[O-]	REAL300017049712	0	41	-1.0	-53.55	358.91	5.10	-48.45
CC[C@@H](C)[C@@H](NS(=O)(=O)C1=C2CCCCN2N=C1)C(=O)[O-]	REAL300017049713	0	41	-1.0	-58.09	331.43	3.50	-54.59
CN1C=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=N1	REAL300017049714	0	39	-1.0	-57.90	351.29	1.42	-56.48
CCN1C=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1C(=O)[O-]	REAL300017049715	0	45	-2.0	-103.61	393.67	4.44	-99.17
CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049716	0	42	-1.0	-49.04	362.08	4.42	-44.62
O=C([O-])C(CNS(=O)(=O)C1=CC(F)=CC(Cl)=C1)CC1=CC=CC(O)=C1	REAL300017049717	0	39	-1.0	-47.44	360.33	4.26	-43.18
O=C([O-])C1=CC=CC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1	REAL300017049718	0	41	-2.0	-108.65	375.20	4.28	-104.37
CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1C(=O)[O-]	REAL300017049719	0	44	-2.0	-115.37	380.44	4.72	-110.65
O=C([O-])C1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049720	0	41	-2.0	-98.77	369.12	4.31	-94.46
O=C([O-])CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])S1	REAL300017049721	0	41	-2.0	-103.77	389.79	4.22	-99.55
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049722	0	44	-2.0	-106.73	389.23	5.18	-101.55
O=C([O-])C1=CSC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1	REAL300017049723	0	38	-2.0	-108.39	357.59	3.21	-105.18
CN1C=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1C(=O)[O-]	REAL300017049724	0	42	-2.0	-118.68	381.25	3.63	-115.05
CC1=C(C(=O)[O-])SC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1	REAL300017049725	0	41	-2.0	-106.31	383.72	3.97	-102.34
CC1=C(C(=O)[O-])C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C(C)O1	REAL300017049726	0	44	-2.0	-110.34	378.81	4.55	-105.79
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049727	0	44	-2.0	-104.82	384.35	5.03	-99.79
CC1=CC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=CC=C1C(=O)[O-]	REAL300017049728	0	44	-2.0	-100.27	391.21	4.82	-95.45
CN(C)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049729	0	37	-1.0	-52.63	323.26	0.85	-51.78
N#CC1=CC=CC=C1CS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049730	0	43	-1.0	-57.48	378.15	4.56	-52.92
O=C([O-])C(CNS(=O)(=O)C1=CC=C2OCCOC2=C1)CC1=CC=CC(O)=C1	REAL300017049731	0	45	-1.0	-52.93	381.68	2.83	-50.10
O=C([O-])C(CNS(=O)(=O)C=CC1=CC=CC=C1)CC1=CC=CC(O)=C1	REAL300017049732	0	43	-1.0	-52.66	369.10	4.85	-47.81
CN1C=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C(=O)N(C)C1=O	REAL300017049733	0	45	-1.0	-57.37	383.77	2.69	-54.68
CN1C=C(S(=O)(=O)[N-]CC(CC2=CC=CC(O)=C2)C(=O)[O-])C(=O)N(C)C1=O	REAL300017049733	1	44	-2.0	-138.27	391.10	2.36	-135.91
CC1=NN(C)C(C)=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049734	0	45	-1.0	-51.97	374.81	2.75	-49.22
CC1=NNC(C)=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049735	0	42	-1.0	-55.15	362.95	1.55	-53.60
O=C([O-])C(CNS(=O)(=O)C1=CC=C2NC(=O)OC2=C1)CC1=CC=CC(O)=C1	REAL300017049736	0	42	-1.0	-58.36	378.48	1.22	-57.14
O=C([O-])C(CNS(=O)(=O)CC1=CC=CC=C1)CC1=CC=CC(O)=C1	REAL300017049737	0	42	-1.0	-49.55	359.69	4.34	-45.21
COC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049738	0	43	-1.0	-49.07	370.16	3.05	-46.02
O=C([O-])C(CNS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])CC1=CC=CC(O)=C1	REAL300017049739	0	41	-1.0	-60.65	352.58	5.09	-55.56
CCOC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049740	0	46	-1.0	-54.93	397.48	3.95	-50.98
O=C([O-])C(CNS(=O)(=O)C1=CC=C(F)C=C1F)CC1=CC=CC(O)=C1	REAL300017049741	0	39	-1.0	-46.46	340.60	3.44	-43.02
O=C([O-])C(CNS(=O)(=O)C1=CC=C(F)C=C1)CC1=CC=CC(O)=C1	REAL300017049742	0	39	-1.0	-46.08	347.08	3.81	-42.27
O=C([O-])C(CNS(=O)(=O)C1=CC=CC(F)=C1)CC1=CC=CC(O)=C1	REAL300017049743	0	39	-1.0	-51.12	343.59	3.74	-47.38
CC1=CC(C)=C(C)C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1C	REAL300017049744	0	51	-1.0	-51.44	401.46	6.46	-44.98
CC1=CC(C)=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C(C)=C1	REAL300017049745	0	48	-1.0	-55.71	390.84	5.74	-49.97
O=C([O-])C(CNS(=O)(=O)C1=CC=C(F)C(F)=C1)CC1=CC=CC(O)=C1	REAL300017049746	0	39	-1.0	-53.49	359.44	3.84	-49.65
CC1=CC=CC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1	REAL300017049747	0	42	-1.0	-52.52	358.59	4.34	-48.18
O=C([O-])C(CNS(=O)(=O)C1=CC=CC=C1F)CC1=CC=CC(O)=C1	REAL300017049748	0	39	-1.0	-60.24	345.07	3.47	-56.77
O=C([O-])C(CNS(=O)(=O)C1=CC=CC(Cl)=C1)CC1=CC=CC(O)=C1	REAL300017049749	0	39	-1.0	-50.73	353.92	4.19	-46.54
CC(=O)C1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049750	0	44	-1.0	-52.37	381.91	4.16	-48.21
CC1=CC=C(C)C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1	REAL300017049751	0	45	-1.0	-53.91	382.26	5.29	-48.62
CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1C	REAL300017049752	0	45	-1.0	-52.64	375.60	4.88	-47.76
C=CCCCS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049753	0	42	-1.0	-47.61	355.59	3.44	-44.17
N#CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1F	REAL300017049754	0	40	-1.0	-54.94	373.44	4.15	-50.79
O=C([O-])C(CNS(=O)(=O)CCC1CCOCC1)CC1=CC=CC(O)=C1	REAL300017049755	0	49	-1.0	-48.29	393.12	2.90	-45.39
CC1=CC(C)=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])S1	REAL300017049756	0	42	-1.0	-47.75	365.55	4.24	-43.51
O=C([O-])C(CNS(=O)(=O)CC1=CC=C(C(F)F)C=C1)CC1=CC=CC(O)=C1	REAL300017049757	0	45	-1.0	-63.48	402.69	5.30	-58.18
CC1=CC=CC(C)=C1CS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049758	0	48	-1.0	-54.75	399.86	5.66	-49.09
O=C([O-])C(CNS(=O)(=O)C1=C(F)C=CS1)CC1=CC=CC(O)=C1	REAL300017049759	0	36	-1.0	-60.15	340.87	2.62	-57.53
O=C([O-])C(C[N-]S(=O)(=O)C1=C(F)C=CS1)CC1=CC=CC(O)=C1	REAL300017049759	1	35	-2.0	-128.75	342.80	2.41	-126.34
O=C([O-])C(CNS(=O)(=O)CCC1CCOC1)CC1=CC=CC(O)=C1	REAL300017049760	0	46	-1.0	-57.14	376.49	2.16	-54.98
COC(CS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-])C1=CC=CC=C1	REAL300017049761	0	49	-1.0	-61.19	422.19	4.77	-56.42
O=C([O-])C(CNS(=O)(=O)CC1CCCCC1(F)F)CC1=CC=CC(O)=C1	REAL300017049762	0	48	-1.0	-53.05	390.25	4.81	-48.24
O=C([O-])C(CNS(=O)(=O)CCOCC1=CC=CC=C1)CC1=CC=CC(O)=C1	REAL300017049763	0	49	-1.0	-49.61	415.22	4.39	-45.22
O=C([O-])C(CNS(=O)(=O)CC1CC(F)(F)C1)CC1=CC=CC(O)=C1	REAL300017049764	0	42	-1.0	-53.90	371.43	3.67	-50.23
O=C([O-])C(CNS(=O)(=O)C1=CC=C(C2CC2)C=C1)CC1=CC=CC(O)=C1	REAL300017049765	0	46	-1.0	-51.60	386.42	5.78	-45.82
O=C([O-])C(CNS(=O)(=O)C1=CC=C(OC2CC2)C=C1)CC1=CC=CC(O)=C1	REAL300017049766	0	47	-1.0	-54.64	406.67	4.69	-49.95
O=C([O-])C(CNS(=O)(=O)C1=CC=C(F)C(Cl)=C1)CC1=CC=CC(O)=C1	REAL300017049767	0	39	-1.0	-53.24	369.33	4.29	-48.95
CC(=O)C1=CC=CC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1	REAL300017049768	0	44	-1.0	-64.76	388.00	4.12	-60.64
CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C(C)=C1	REAL300017049769	0	45	-1.0	-52.60	373.35	5.23	-47.37
CC(C)(C)C1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049770	0	51	-1.0	-54.36	422.34	6.05	-48.31
CC(C)C1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049771	0	48	-1.0	-48.41	400.90	5.68	-42.73
CCC(C)C1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049772	0	51	-1.0	-48.84	414.62	6.21	-42.63
O=C([O-])C(CNS(=O)(=O)C1=CC=C(Cl)S1)CC1=CC=CC(O)=C1	REAL300017049773	0	36	-1.0	-48.67	346.17	3.30	-45.37
CCCC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049774	0	48	-1.0	-54.35	410.53	5.94	-48.41
COC1=CC=CC=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049775	0	43	-1.0	-57.57	366.68	3.55	-54.02
O=C([O-])C(CNS(=O)(=O)C1=CC=C(F)C(F)=C1F)CC1=CC=CC(O)=C1	REAL300017049776	0	39	-1.0	-46.87	346.84	3.49	-43.38
O=C([O-])C(C[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1F)CC1=CC=CC(O)=C1	REAL300017049776	1	38	-2.0	-121.97	362.58	3.53	-118.44
O=C([O-])C(CNS(=O)(=O)C1=CC=CC=C1Cl)CC1=CC=CC(O)=C1	REAL300017049777	0	39	-1.0	-53.69	338.93	3.73	-49.96
O=C([O-])C(C[N-]S(=O)(=O)C1=C(F)C=CC=C1F)CC1=CC=CC(O)=C1	REAL300017049778	0	38	-2.0	-136.51	343.86	3.60	-132.91
O=C([O-])C(CNS(=O)(=O)C1=C(F)C=CC=C1F)CC1=CC=CC(O)=C1	REAL300017049778	1	39	-1.0	-58.15	354.66	3.99	-54.16
O=C([O-])C(CNS(=O)(=O)C1=CC=C(Cl)N=C1)CC1=CC=CC(O)=C1	REAL300017049779	0	38	-1.0	-46.02	347.81	2.25	-43.77
N#CC1=CC=CC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1	REAL300017049780	0	40	-1.0	-56.78	366.98	4.12	-52.66
N#CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049781	0	40	-1.0	-47.14	361.49	4.14	-43.00
O=C([O-])C(CNS(=O)(=O)C1=CC=C(Cl)C=C1F)CC1=CC=CC(O)=C1	REAL300017049782	0	39	-1.0	-46.51	350.94	3.89	-42.62
N#CC1=CC=CC=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049783	0	40	-1.0	-57.27	351.74	3.47	-53.80
CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017049784	0	44	-1.0	-59.52	390.36	4.92	-54.60
O=C([O-])C(CNS(=O)(=O)C1=CC=C2CCCCC2=C1)CC1=CC=CC(O)=C1	REAL300017049785	0	49	-1.0	-57.24	409.45	6.20	-51.04
COC1=CC=C(OC)C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1	REAL300017049786	0	47	-1.0	-57.56	387.18	2.78	-54.78
COC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1OC	REAL300017049787	0	47	-1.0	-52.56	395.91	2.88	-49.68
O=C([O-])C(CNS(=O)(=O)C1=CC=C2CCCC2=C1)CC1=CC=CC(O)=C1	REAL300017049788	0	46	-1.0	-57.45	392.26	5.63	-51.82
CC1=NOC(C)=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049789	0	41	-1.0	-47.40	350.37	2.64	-44.76
COC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C(OC)=C1	REAL300017049790	0	47	-1.0	-51.88	385.90	2.74	-49.14
O=C([O-])C(CNS(=O)(=O)C1=CC2=CC=CC=C2CC1)CC1=CC=CC(O)=C1	REAL300017049791	0	47	-1.0	-49.08	395.16	6.15	-42.93
CCC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049792	0	45	-1.0	-54.54	389.03	5.17	-49.37
O=C([O-])C(CNS(=O)(=O)C1=CC(F)=CC=C1F)CC1=CC=CC(O)=C1	REAL300017049793	0	39	-1.0	-48.10	340.62	3.44	-44.66
O=C([O-])C(C[N-]S(=O)(=O)C1=CC(F)=CC=C1F)CC1=CC=CC(O)=C1	REAL300017049793	1	38	-2.0	-128.83	356.43	3.48	-125.35
COC1=CC=C(C)C=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049794	0	46	-1.0	-61.42	388.68	4.21	-57.21
O=C([O-])C(CNS(=O)(=O)C1=CC=C2NC(=O)NC2=C1)CC1=CC=CC(O)=C1	REAL300017049795	0	43	-1.0	-55.72	381.89	0.54	-55.18
O=C([O-])C(CNS(=O)(=O)C1=CC=C2NC(=O)CC2=C1)CC1=CC=CC(O)=C1	REAL300017049796	0	44	-1.0	-56.04	388.25	2.18	-53.86
O=C([O-])C(CNS(=O)(=O)C1=CC=C(Cl)C=C1)CC1=CC=CC(O)=C1	REAL300017049797	0	39	-1.0	-52.31	362.87	4.24	-48.07
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CC(=O)NC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049801	0	46	-1.0	-61.56	402.20	2.61	-58.95
O=C([O-])C(CNS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1)CC1=CC=CC(O)=C1	REAL300017049802	0	41	-1.0	-58.08	374.96	4.39	-53.69
CC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049803	0	44	-1.0	-44.77	378.87	5.19	-39.58
O=C([O-])C(CNS(=O)(=O)C1=CC=CS1)CC1=CC=CC(O)=C1	REAL300017049804	0	36	-1.0	-51.91	329.12	2.68	-49.23
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O=C([O-])C(CNS(=O)(=O)C1=CNN=C1Cl)CC1=CC=CC(O)=C1	REAL300017049809	0	36	-1.0	-52.02	327.13	0.10	-51.92
CC1=CC2=CC=C(S(=O)(=O)NCC(CC3=CC=CC(O)=C3)C(=O)[O-])C=C2C=C1	REAL300017049810	0	48	-1.0	-56.52	413.43	6.66	-49.86
O=C([O-])C(CNS(=O)(=O)C1=C(Cl)C=CS1)CC1=CC=CC(O)=C1	REAL300017049811	0	36	-1.0	-53.40	341.02	2.99	-50.41
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CC1=CSC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1	REAL300017049812	0	39	-1.0	-47.88	349.51	3.28	-44.60
O=C([O-])C(CNS(=O)(=O)C1=CC=C2CCOC2=C1)CC1=CC=CC(O)=C1	REAL300017049813	0	44	-1.0	-53.74	372.99	3.51	-50.23
COC1=CC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=CC=C1Cl	REAL300017049814	0	43	-1.0	-49.26	382.71	3.53	-45.73
CC1=CC=CC(Cl)=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049815	0	42	-1.0	-51.01	359.17	4.97	-46.04
O=C([O-])C(CNS(=O)(=O)[C@@H]1C[C@H]1C1=CC=CC=C1)CC1=CC=CC(O)=C1	REAL300017049816	0	46	-1.0	-61.59	391.01	5.74	-55.85
O=C([O-])C(CNS(=O)(=O)CCOCC1CCCC1)CC1=CC=CC(O)=C1	REAL300017049817	0	52	-1.0	-53.65	430.88	4.17	-49.48
O=C([O-])C(CNS(=O)(=O)C1=CC=CC2=C1OCC2)CC1=CC=CC(O)=C1	REAL300017049818	0	44	-1.0	-57.26	366.89	3.53	-53.73
CC1=CC(F)=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C(F)=C1	REAL300017049819	0	42	-1.0	-57.41	376.05	4.68	-52.73
CC1=CC(F)=C(S(=O)(=O)[N-]CC(CC2=CC=CC(O)=C2)C(=O)[O-])C(F)=C1	REAL300017049819	1	41	-2.0	-135.94	365.24	4.27	-131.67
O=C([O-])C(CNS(=O)(=O)CCOCC1CC1)CC1=CC=CC(O)=C1	REAL300017049820	0	46	-1.0	-53.94	397.18	3.02	-50.92
N#CC1=CC=C(CS(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049821	0	43	-1.0	-57.49	381.81	4.77	-52.72
COC1=CC=CC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1	REAL300017049822	0	43	-1.0	-57.66	375.64	3.02	-54.64
O=C([O-])C(CNS(=O)(=O)CC1=CC=CC(Cl)=C1)CC1=CC=CC(O)=C1	REAL300017049823	0	42	-1.0	-56.60	377.68	4.89	-51.71
O=C([O-])C(CNS(=O)(=O)C1=CC(Cl)=CC=C1F)CC1=CC=CC(O)=C1	REAL300017049824	0	39	-1.0	-53.17	361.13	4.00	-49.17
O=C([O-])C(C[N-]S(=O)(=O)C1=CC(Cl)=CC=C1F)CC1=CC=CC(O)=C1	REAL300017049824	1	38	-2.0	-123.39	357.56	3.89	-119.50
COC1=CC=C(F)C=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049825	0	43	-1.0	-54.96	364.11	3.57	-51.39
O=C([O-])C(CNS(=O)(=O)C1=CC=CC2=CN=CC=C21)CC1=CC=CC(O)=C1	REAL300017049826	0	44	-1.0	-54.75	372.27	4.18	-50.57
CC(=O)NC1=NC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])S1	REAL300017049827	0	42	-1.0	-63.25	391.09	1.22	-62.03
CC(=O)[N-]C1=NC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])S1	REAL300017049827	1	41	-2.0	-94.15	378.83	0.04	-94.11
COC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=N1	REAL300017049828	0	42	-1.0	-47.55	363.12	0.30	-47.25
CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])O1	REAL300017049829	0	39	-1.0	-49.31	340.54	2.44	-46.87
C=C(C)CS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049830	0	39	-1.0	-47.96	334.12	2.54	-45.42
CC1=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C(C(=O)[O-])S1	REAL300017049831	0	41	-2.0	-105.03	374.57	4.19	-100.84
O=C([O-])C(CNS(=O)(=O)C1=CC=C2OCCC2=C1)CC1=CC=CC(O)=C1	REAL300017049832	0	44	-1.0	-56.90	382.66	3.57	-53.33
CCCS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049833	0	38	-1.0	-53.40	331.48	2.19	-51.21
O=C([O-])C(CNS(=O)(=O)C1=CC(F)=CC(F)=C1)CC1=CC=CC(O)=C1	REAL300017049834	0	39	-1.0	-52.69	359.56	3.85	-48.84
CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])S1	REAL300017049835	0	39	-1.0	-52.02	351.00	3.47	-48.55
CCCCS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049836	0	41	-1.0	-53.30	352.98	2.97	-50.33
COC(=O)C1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049837	0	45	-1.0	-49.03	395.44	4.41	-44.62
CNC(=O)C1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049838	0	46	-1.0	-59.74	402.57	2.00	-57.74
NC(=O)C1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049839	0	43	-1.0	-59.61	380.64	0.50	-59.11
CCN(CC)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049840	0	43	-1.0	-46.86	349.09	2.37	-44.49
COC(=O)C1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])S1	REAL300017049841	0	42	-1.0	-49.85	385.07	3.44	-46.41
O=C([O-])C(CNS(=O)(=O)N1CCCCCC1)CC1=CC=CC(O)=C1	REAL300017049842	0	47	-1.0	-54.75	372.98	3.70	-51.05
CCOC(=O)C1=CNN=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049843	0	45	-1.0	-63.97	398.12	2.28	-61.69
CCOC(=O)C1=CNN=C1S(=O)(=O)[N-]CC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049843	1	44	-2.0	-149.05	398.65	1.86	-147.19
O=C([O-])C(CNS(=O)(=O)C1=CC=CN=C1Cl)CC1=CC=CC(O)=C1	REAL300017049844	0	38	-1.0	-57.88	343.68	1.92	-55.96
COC1=CC(Cl)=CC=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049845	0	43	-1.0	-54.38	383.38	4.07	-50.31
O=C([O-])C(CNS(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1)CC1=CC=CC(O)=C1	REAL300017049846	0	44	-1.0	-49.06	387.91	5.01	-44.05
O=C([O-])C(CNS(=O)(=O)N1CCOCC1)CC1=CC=CC(O)=C1	REAL300017049847	0	42	-1.0	-50.86	345.45	0.37	-50.49
O=C([O-])C(CNS(=O)(=O)CC1=CC=C(F)C=C1)CC1=CC=CC(O)=C1	REAL300017049848	0	42	-1.0	-61.33	376.91	4.50	-56.83
CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C(Cl)=C1	REAL300017049849	0	42	-1.0	-58.19	369.82	4.44	-53.75
O=C([O-])C(CNS(=O)(=O)N1CCCCC1)CC1=CC=CC(O)=C1	REAL300017049850	0	44	-1.0	-56.24	362.99	2.82	-53.42
O=C([O-])C(CNS(=O)(=O)N1CCCC1)CC1=CC=CC(O)=C1	REAL300017049851	0	41	-1.0	-54.18	343.78	1.97	-52.21
CC1=CC(F)=CC=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049852	0	42	-1.0	-49.14	358.33	4.63	-44.51
O=C([O-])C(CNS(=O)(=O)N1CCC2=CC=CC=C2C1)CC1=CC=CC(O)=C1	REAL300017049853	0	48	-1.0	-53.53	402.91	5.04	-48.49
CC1CCN(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])CC1	REAL300017049854	0	47	-1.0	-52.47	385.12	3.53	-48.94
O=C([O-])C(CNS(=O)(=O)C1=CC=C(F)C=C1Cl)CC1=CC=CC(O)=C1	REAL300017049855	0	39	-1.0	-45.66	344.00	3.74	-41.92
N#CC1=CC=C(Cl)C=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049856	0	40	-1.0	-55.40	359.49	3.93	-51.47
CC1CC(C)CN(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C1	REAL300017049857	0	50	-1.0	-52.26	395.29	4.00	-48.26
CS(=O)(=O)CCCS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049858	0	44	-1.0	-58.75	384.92	-0.35	-59.10
COC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C(C)=C1C	REAL300017049859	0	49	-1.0	-48.28	395.87	4.44	-43.84
O=C([O-])C(CNS(=O)(=O)C1=CC2=CC=CN=C2C=C1)CC1=CC=CC(O)=C1	REAL300017049860	0	44	-1.0	-53.27	378.15	4.06	-49.21
CC1=CC(C#N)=CC=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049861	0	43	-1.0	-45.57	371.43	4.91	-40.66
N#CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C(F)=C1	REAL300017049862	0	40	-1.0	-57.12	365.77	3.87	-53.25
COC(=O)CCN(C)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049863	0	46	-1.0	-52.01	389.47	2.48	-49.53
CN(C1CCOCC1)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049864	0	48	-1.0	-46.74	382.97	1.71	-45.03
O=C([O-])C(CNS(=O)(=O)N1CC2CCC1C2)CC1=CC=CC(O)=C1	REAL300017049865	0	45	-1.0	-49.23	363.40	3.16	-46.07
CCN1N=C(C)C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1C	REAL300017049866	0	48	-1.0	-56.61	406.17	3.66	-52.95
CC(C)N1C=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=N1	REAL300017049867	0	45	-1.0	-56.95	391.52	2.80	-54.15
CC(C)CN1C=NC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1	REAL300017049868	0	48	-1.0	-58.10	401.74	4.92	-53.18
CC(C)N1C=NC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1	REAL300017049869	0	45	-1.0	-57.60	382.63	4.05	-53.55
CC(C)C1=NC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=CN1	REAL300017049870	0	45	-1.0	-55.08	377.72	2.20	-52.88
CC(C)(C)C1=CC=CC=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049871	0	51	-1.0	-54.35	389.73	6.17	-48.18
CC1(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])CC1	REAL300017049872	0	39	-1.0	-48.73	330.75	2.99	-45.74
CC1=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C(N)=NO1	REAL300017049873	0	40	-1.0	-47.66	343.63	1.07	-46.59
CC1=C(S(=O)(=O)[N-]CC(CC2=CC=CC(O)=C2)C(=O)[O-])C(N)=NO1	REAL300017049873	1	39	-2.0	-113.04	341.77	0.72	-112.32
O=C([O-])C(CNS(=O)(=O)C1=CNC2=CC=CC(F)=C21)CC1=CC=CC(O)=C1	REAL300017049874	0	43	-1.0	-67.28	384.59	3.78	-63.50
O=C([O-])C(CNS(=O)(=O)C1=C2N=CSC2=CC=C1)CC1=CC=CC(O)=C1	REAL300017049875	0	41	-1.0	-59.92	370.47	3.49	-56.43
CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=N1	REAL300017049876	0	41	-1.0	-56.45	363.34	2.54	-53.91
CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C(Cl)=N1	REAL300017049877	0	41	-1.0	-49.87	354.42	2.42	-47.45
N#CC1=CC(F)=CC=C1CS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049878	0	43	-1.0	-48.56	389.23	4.74	-43.82
O=C([O-])C(CNS(=O)(=O)C1=CN=C(Cl)C(F)=C1)CC1=CC=CC(O)=C1	REAL300017049879	0	38	-1.0	-51.00	364.48	2.40	-48.60
CC(C)(C)CS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049880	0	44	-1.0	-47.53	351.18	3.53	-44.00
CC1=CC(C)=CC(CS(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1	REAL300017049881	0	48	-1.0	-50.03	407.25	5.78	-44.25
CC1=CC(F)=CC=C1CS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049882	0	45	-1.0	-53.08	392.10	5.07	-48.01
CC1CC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])CCO1	REAL300017049883	0	46	-1.0	-62.08	382.77	2.34	-59.74
CC(COC1CCCC1)CS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049884	0	55	-1.0	-47.54	436.50	5.01	-42.53
CCOCC(C)CS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049885	0	48	-1.0	-53.33	402.01	3.02	-50.31
CC(CC#N)N(C)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049886	0	44	-1.0	-59.25	367.61	2.83	-56.42
COCCN(CCC#N)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049887	0	48	-1.0	-52.37	410.64	2.17	-50.20
O=C([O-])C(CNS(=O)(=O)C1=CC2=CC=CC=C2N=C1)CC1=CC=CC(O)=C1	REAL300017049888	0	44	-1.0	-52.37	378.37	4.04	-48.33
O=C([O-])C(CNS(=O)(=O)CC1=CC=CC(F)=C1F)CC1=CC=CC(O)=C1	REAL300017049889	0	42	-1.0	-50.42	371.31	4.43	-45.99
CCN(CC(C)C#N)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049890	0	47	-1.0	-54.79	391.48	3.76	-51.03
CC(C#N)CN(C)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049891	0	44	-1.0	-48.34	369.92	2.54	-45.80
O=C([O-])C(CNS(=O)(=O)CCC1=CC=CS1)CC1=CC=CC(O)=C1	REAL300017049892	0	42	-1.0	-54.43	372.68	4.26	-50.17
CC1=CC=C(CS(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1C	REAL300017049893	0	48	-1.0	-50.10	398.11	5.54	-44.56
N#CCC1(CS(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])CC1	REAL300017049894	0	43	-1.0	-57.33	370.55	3.88	-53.45
CN1N=NC=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049895	0	38	-1.0	-46.35	330.61	0.13	-46.22
CC1=CC=C(CS(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C(F)=C1	REAL300017049896	0	45	-1.0	-55.75	396.62	5.14	-50.61
CC(C(=O)N(C)C)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049897	0	45	-1.0	-53.39	371.32	1.57	-51.82
CC(C)(C)C1=CC(CS(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=NO1	REAL300017049898	0	50	-1.0	-57.85	428.01	4.43	-53.42
O=C([O-])C(CNS(=O)(=O)CCC1CCC1)CC1=CC=CC(O)=C1	REAL300017049899	0	45	-1.0	-55.22	370.77	4.23	-50.99
CC(C)(C)CCCS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049900	0	50	-1.0	-53.07	408.21	4.66	-48.41
CC1=C(CCS(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])SC=N1	REAL300017049901	0	44	-1.0	-55.17	386.43	2.91	-52.26
COCC1(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])CC1	REAL300017049902	0	43	-1.0	-60.28	366.13	2.62	-57.66
O=C([O-])C(CNS(=O)(=O)C1=CC=CC2=CC=CC=C21)CC1=CC=CC(O)=C1	REAL300017049903	0	45	-1.0	-59.53	387.12	6.08	-53.45
O=C([O-])C(CNS(=O)(=O)CC1=CC=CC=C1[N+](=O)[O-])CC1=CC=CC(O)=C1	REAL300017049904	0	44	-1.0	-60.43	382.33	5.52	-54.91
CC1=CC=C(F)C=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049905	0	42	-1.0	-51.20	367.24	4.69	-46.51
CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1Cl	REAL300017049906	0	42	-1.0	-50.87	372.65	4.79	-46.08
CC(C)OC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049907	0	49	-1.0	-48.91	409.95	4.58	-44.33
O=C([O-])C(CNS(=O)(=O)C1=CC(F)=C(F)C(F)=C1)CC1=CC=CC(O)=C1	REAL300017049908	0	39	-1.0	-50.91	365.74	3.90	-47.01
CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C(F)=C1	REAL300017049909	0	42	-1.0	-59.44	366.43	4.15	-55.29
CC1=CC=CC=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049910	0	42	-1.0	-57.95	361.46	4.63	-53.32
CC1=NC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=CN1C	REAL300017049911	0	42	-1.0	-64.40	370.28	2.60	-61.80
O=C([O-])C(CNS(=O)(=O)C1=CC(F)=C(F)C=C1F)CC1=CC=CC(O)=C1	REAL300017049912	0	39	-1.0	-53.15	357.69	3.60	-49.55
O=C([O-])C(C[N-]S(=O)(=O)C1=CC(F)=C(F)C=C1F)CC1=CC=CC(O)=C1	REAL300017049912	1	38	-2.0	-113.97	353.53	3.49	-110.48
O=C([O-])C(CNS(=O)(=O)C1=CC=CC2=NON=C21)CC1=CC=CC(O)=C1	REAL300017049913	0	40	-1.0	-61.82	357.62	2.43	-59.39
CC1=CC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=CC=C1F	REAL300017049914	0	42	-1.0	-46.88	362.67	4.32	-42.56
O=C([O-])C(CNS(=O)(=O)C1=CC=CC2=CC=CN=C21)CC1=CC=CC(O)=C1	REAL300017049915	0	44	-1.0	-62.81	378.30	4.84	-57.97
O=C([O-])C(CNS(=O)(=O)C1=CC=CC(Cl)=C1F)CC1=CC=CC(O)=C1	REAL300017049916	0	39	-1.0	-53.35	351.64	3.92	-49.43
CC1=CC=C(F)C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1	REAL300017049917	0	42	-1.0	-55.72	365.82	4.15	-51.57
COC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1F	REAL300017049918	0	43	-1.0	-56.68	382.45	3.09	-53.59
CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1F	REAL300017049919	0	42	-1.0	-51.10	363.91	4.38	-46.72
O=C([O-])C(C[N-]S(=O)(=O)C1=C(F)C=C(F)C=C1F)CC1=CC=CC(O)=C1	REAL300017049920	0	38	-2.0	-124.96	350.24	3.67	-121.29
O=C([O-])C(CNS(=O)(=O)C1=C(F)C=C(F)C=C1F)CC1=CC=CC(O)=C1	REAL300017049920	1	39	-1.0	-52.73	361.04	4.07	-48.66
CN1C=NC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1	REAL300017049921	0	39	-1.0	-64.17	350.76	2.80	-61.37
O=C([O-])C(CNS(=O)(=O)C1=CC=CN=C1)CC1=CC=CC(O)=C1	REAL300017049922	0	38	-1.0	-56.51	341.73	1.93	-54.58
N#CCCCS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049923	0	39	-1.0	-52.45	342.14	2.62	-49.83
CC1CCCCN1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049924	0	47	-1.0	-57.13	377.15	3.79	-53.34
CC(C)N(C)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049925	0	43	-1.0	-47.03	347.52	2.09	-44.94
CCCN(CCC)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049926	0	49	-1.0	-46.81	392.08	3.88	-42.93
CN(CCC#N)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049927	0	41	-1.0	-50.73	354.96	2.22	-48.51
N#CC1=CC=CC(CS(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1	REAL300017049928	0	43	-1.0	-59.44	381.81	4.76	-54.68
O=C([O-])C(CNS(=O)(=O)CCC1=CC=CC=C1)CC1=CC=CC(O)=C1	REAL300017049929	0	45	-1.0	-60.25	392.00	5.22	-55.03
CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1C(N)=O	REAL300017049930	0	46	-1.0	-55.15	396.74	1.18	-53.97
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049931	0	44	-1.0	-53.11	389.69	5.28	-47.83
CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049932	0	44	-1.0	-50.67	374.44	5.05	-45.62
CN1C=NC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1Cl	REAL300017049933	0	39	-1.0	-61.74	364.21	3.27	-58.47
CN1C=NC(S(=O)(=O)[N-]CC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1Cl	REAL300017049933	1	38	-2.0	-138.56	361.99	2.92	-135.64
CCCCN(C)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049934	0	46	-1.0	-47.25	377.10	3.26	-43.99
CC(C)CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049935	0	51	-1.0	-54.35	427.29	6.41	-47.94
COCCC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049936	0	49	-1.0	-54.93	422.70	4.24	-50.69
COCCN(CCOC)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049937	0	51	-1.0	-52.83	419.84	0.94	-51.89
CC1=CC=C(Cl)C=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049938	0	42	-1.0	-51.04	377.57	5.14	-45.90
COC(=O)C1=CC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=CN1	REAL300017049939	0	43	-1.0	-60.50	390.14	2.06	-58.44
N#CC1=CC(F)=CC=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049940	0	40	-1.0	-52.89	358.11	3.54	-49.35
N#CC1=CC(Cl)=CC=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049941	0	40	-1.0	-52.88	368.44	3.99	-48.89
CC1=C(F)C=CC=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049942	0	42	-1.0	-55.46	366.63	4.65	-50.81
COC(=O)CN1C=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=N1	REAL300017049943	0	45	-1.0	-60.34	405.49	2.49	-57.85
CC1=CC=C(CS(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1F	REAL300017049944	0	45	-1.0	-50.35	386.42	5.04	-45.31
COCCC(C)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049945	0	45	-1.0	-51.40	376.03	2.31	-49.09
CCC(C)CS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049946	0	44	-1.0	-47.28	355.25	3.50	-43.78
N#CCC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049947	0	43	-1.0	-59.09	388.38	4.90	-54.19
CCN(CC1CC1)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049948	0	47	-1.0	-52.82	388.29	3.82	-49.00
CCCN1C=NC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1	REAL300017049949	0	45	-1.0	-57.96	393.46	4.47	-53.49
N#CC1=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=CS1	REAL300017049950	0	37	-1.0	-61.56	346.98	2.58	-58.98
O=C([O-])C(CNS(=O)(=O)CC1CCC(F)CC1)CC1=CC=CC(O)=C1	REAL300017049951	0	48	-1.0	-57.00	386.26	4.87	-52.13
CC1=CC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=CC=C1Cl	REAL300017049952	0	42	-1.0	-52.60	381.61	4.82	-47.78
O=C([O-])C(CNS(=O)(=O)C1=CC=C2CCC(=O)C2=C1)CC1=CC=CC(O)=C1	REAL300017049953	0	45	-1.0	-58.67	385.29	4.66	-54.01
CC1=CC(C(N)=O)=CC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1	REAL300017049954	0	46	-1.0	-60.20	402.06	1.16	-59.04
CCC1(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])CC1	REAL300017049955	0	42	-1.0	-56.00	338.29	3.45	-52.55
CCC1CCN(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])CC1	REAL300017049956	0	50	-1.0	-52.33	403.29	4.19	-48.14
O=C([O-])C(CNS(=O)(=O)CCC1=CC=C(F)C=C1)CC1=CC=CC(O)=C1	REAL300017049957	0	45	-1.0	-55.11	388.86	5.24	-49.87
O=C([O-])C(CNS(=O)(=O)CCC1=CC=CC=C1F)CC1=CC=CC(O)=C1	REAL300017049958	0	45	-1.0	-55.21	396.96	5.25	-49.96
O=C([O-])C(CNS(=O)(=O)CCC1=CC=CC=C1Cl)CC1=CC=CC(O)=C1	REAL300017049959	0	45	-1.0	-48.63	393.89	5.49	-43.14
COC1CCN(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])CC1	REAL300017049960	0	48	-1.0	-56.57	394.78	1.82	-54.75
CC(CC(F)(F)F)CS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049961	0	44	-1.0	-53.52	381.36	3.94	-49.58
COC1=CC(F)=CC=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049962	0	43	-1.0	-48.93	362.84	3.51	-45.42
COC(=O)C1=C(C)C=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])O1	REAL300017049963	0	45	-1.0	-47.66	393.36	2.99	-44.67
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]CC(CC2=CC=CC(O)=C2)C(=O)[O-])O1	REAL300017049963	1	44	-2.0	-122.64	401.96	2.72	-119.92
O=C([O-])C(CNS(=O)(=O)C1=CN=C(C2CC2)S1)CC1=CC=CC(O)=C1	REAL300017049964	0	42	-1.0	-55.31	386.49	3.22	-52.09
CN1N=CC(C2CC2)=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049965	0	46	-1.0	-48.76	383.74	3.55	-45.21
O=C([O-])C(CNS(=O)(=O)CC1(C(F)F)CCCC1)CC1=CC=CC(O)=C1	REAL300017049966	0	48	-1.0	-59.34	395.97	4.91	-54.43
CCOC(CS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-])C1CC1	REAL300017049967	0	49	-1.0	-53.79	410.22	4.02	-49.77
CC1=NC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])N1C	REAL300017049968	0	42	-1.0	-49.41	355.09	2.67	-46.74
O=C([O-])C(CNS(=O)(=O)C1=CN(C2CCOC2)N=C1)CC1=CC=CC(O)=C1	REAL300017049969	0	47	-1.0	-51.46	395.25	1.42	-50.04
COCCN1C=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=N1	REAL300017049970	0	46	-1.0	-51.91	396.95	1.28	-50.63
CC(C)(C)CCS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049971	0	47	-1.0	-53.14	386.71	3.90	-49.24
O=C([O-])C(CNS(=O)(=O)CC1CCOCC1)CC1=CC=CC(O)=C1	REAL300017049972	0	46	-1.0	-48.27	369.82	2.34	-45.93
O=C([O-])C(CNS(=O)(=O)CC1=CC=C(F)C=C1F)CC1=CC=CC(O)=C1	REAL300017049973	0	42	-1.0	-47.62	376.16	4.55	-43.07
CC1CCN(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C1	REAL300017049974	0	44	-1.0	-56.88	371.33	2.65	-54.23
COCC1=CC=CC=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049975	0	46	-1.0	-51.15	383.69	3.78	-47.37
COC(=O)C(C)CS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049976	0	44	-1.0	-49.86	370.72	2.87	-46.99
CCC1=CC=CC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=C1	REAL300017049977	0	45	-1.0	-52.44	380.08	5.11	-47.33
CCC1=CC=C(CS(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049978	0	48	-1.0	-61.75	413.39	5.87	-55.88
CC(C)CN(C)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049979	0	46	-1.0	-52.58	385.97	3.31	-49.27
CCN(C)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049980	0	40	-1.0	-52.80	344.65	1.84	-50.96
CN(C1CCCC1)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049981	0	47	-1.0	-47.64	374.62	3.40	-44.24
CCCN(C)S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049982	0	43	-1.0	-52.89	366.15	2.60	-50.29
O=C([O-])C(CNS(=O)(=O)CC1=C(F)C=CC=C1F)CC1=CC=CC(O)=C1	REAL300017049983	0	42	-1.0	-58.36	380.52	4.49	-53.87
CC1(C)CN(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])CCO1	REAL300017049984	0	48	-1.0	-55.77	392.93	1.92	-53.85
COC1=C(C)C=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1C	REAL300017049985	0	49	-1.0	-55.90	420.33	4.60	-51.30
CCCOC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1	REAL300017049986	0	49	-1.0	-54.66	418.98	4.75	-49.91
COC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1Cl	REAL300017049987	0	43	-1.0	-51.14	382.70	3.53	-47.61
COC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1C	REAL300017049988	0	46	-1.0	-56.88	396.30	3.76	-53.12
COC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C(C)=C1	REAL300017049989	0	46	-1.0	-51.75	381.40	3.87	-47.88
O=C([O-])C(CNS(=O)(=O)CC1=CC=CC=C1F)CC1=CC=CC(O)=C1	REAL300017049990	0	42	-1.0	-53.12	369.75	4.48	-48.64
N#CC1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1Cl	REAL300017049991	0	40	-1.0	-54.38	382.95	4.52	-49.86
N#CC1=CC(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])=CC=C1Cl	REAL300017049992	0	40	-1.0	-54.89	382.97	4.52	-50.37
COC(=O)C1=CC=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])O1	REAL300017049993	0	42	-1.0	-55.46	386.29	2.51	-52.95
COC(=O)C1=CC=C(S(=O)(=O)[N-]CC(CC2=CC=CC(O)=C2)C(=O)[O-])O1	REAL300017049993	1	41	-2.0	-115.87	374.88	2.11	-113.76
CC1=NC(C)=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])S1	REAL300017049994	0	41	-1.0	-48.49	361.17	2.18	-46.31
O=C([O-])C(CNS(=O)(=O)CC1CCCC1)CC1=CC=CC(O)=C1	REAL300017049995	0	45	-1.0	-47.90	367.65	4.16	-43.74
O=C([O-])C(C[N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])CC1=CC=CC(O)=C1	REAL300017049996	0	40	-2.0	-153.09	370.51	5.08	-148.01
O=C([O-])C(CNS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])CC1=CC=CC(O)=C1	REAL300017049996	1	41	-1.0	-60.97	367.98	5.10	-55.87
O=C([O-])C(CNS(=O)(=O)CC1CCCCC1)CC1=CC=CC(O)=C1	REAL300017049997	0	48	-1.0	-47.84	383.39	4.86	-42.98
COC(=O)CCCS(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017049998	0	44	-1.0	-52.02	376.74	2.91	-49.11
CN1C=C(S(=O)(=O)NCC(CC2=CC=CC(O)=C2)C(=O)[O-])C=C1C(N)=O	REAL300017049999	0	44	-1.0	-52.67	378.19	-0.23	-52.90
CC1=CC(Cl)=CC=C1S(=O)(=O)NCC(CC1=CC=CC(O)=C1)C(=O)[O-]	REAL300017050000	0	42	-1.0	-49.20	368.66	5.07	-44.13
CC1=C(Br)C=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017058237	0	31	-1.0	-45.34	311.22	1.53	-43.81
COC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC(F)=C1F	REAL300017058238	0	32	-1.0	-44.82	312.09	0.46	-44.36
O=C([O-])C(O)CNS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017058239	0	38	-1.0	-47.34	330.86	1.16	-46.18
O=C([O-])C(O)CNS(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017058240	0	44	-1.0	-43.84	333.37	1.42	-42.42
CC1=NC2=C(S(=O)(=O)NCC(O)C(=O)[O-])C=CC=C2C=C1	REAL300017058241	0	34	-1.0	-53.88	298.62	1.38	-52.50
O=C([O-])C(O)CNS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017058242	0	34	-1.0	-55.26	311.40	1.62	-53.64
O=C([O-])C(O)CNS(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017058243	0	37	-1.0	-47.39	323.63	-1.73	-49.12
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058244	0	40	-1.0	-50.70	359.34	0.84	-49.86
N#CC1=CC(F)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Br	REAL300017058245	0	27	-1.0	-43.80	284.93	0.38	-43.42
N#CC1=CC(F)=C(S(=O)(=O)[N-]CC(O)C(=O)[O-])C=C1Br	REAL300017058245	1	26	-2.0	-102.16	290.20	0.30	-101.86
CC1=CSC(C2=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C2)=N1	REAL300017058246	0	35	-1.0	-47.46	332.47	1.20	-46.26
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1F	REAL300017058247	0	32	-1.0	-51.51	314.36	0.60	-50.91
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-]CC(O)C(=O)[O-])=C1F	REAL300017058247	1	31	-2.0	-113.10	319.35	0.50	-112.60
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058248	0	35	-1.0	-48.10	319.76	0.76	-47.34
CC1=C(Br)C=CC=C1CS(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058249	0	32	-1.0	-45.65	302.66	1.61	-44.04
O=C([O-])C(O)CNS(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017058250	0	29	-1.0	-46.87	289.87	0.94	-45.93
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017058251	0	26	-1.0	-42.08	284.49	0.86	-41.22
CC1=CC(C(N)=O)=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058252	0	33	-1.0	-55.54	302.41	-2.84	-58.38
CCCCCCCCOC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058253	0	51	-1.0	-45.37	426.58	4.65	-40.72
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058254	0	41	-1.0	-49.07	356.33	2.07	-47.00
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Cl)=C(Cl)C=C1Br	REAL300017058255	0	26	-1.0	-41.47	294.59	1.43	-40.04
O=C([O-])C(O)C[N-]S(=O)(=O)C1=CC(Cl)=C(Cl)C=C1Br	REAL300017058255	1	25	-2.0	-101.28	292.62	1.06	-100.22
CCCOC1=CC=C(Br)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058256	0	36	-1.0	-45.72	330.24	1.87	-43.85
O=C([O-])C(O)CNS(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017058257	0	32	-1.0	-47.60	304.41	1.60	-46.00
COC1=CC(F)=C(Br)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058258	0	30	-1.0	-42.73	293.76	0.23	-42.50
COC1=CC2=C(C=C1S(=O)(=O)NCC(O)C(=O)[O-])C(=O)NCCC2	REAL300017058259	0	41	-1.0	-52.02	342.86	-1.35	-53.37
CC(=O)N1CCC2=C(C=C(S(=O)(=O)NCC(O)C(=O)[O-])S2)C1	REAL300017058260	0	37	-1.0	-50.23	336.28	0.15	-50.08
CC1=C(S(=O)(=O)NCC(O)C(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017058261	0	33	-1.0	-47.30	316.47	2.01	-45.29
NC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C(F)C=C1Br	REAL300017058262	0	30	-1.0	-47.36	295.21	-3.11	-50.47
NC(=O)C1=CC(S(=O)(=O)[N-]CC(O)C(=O)[O-])=C(F)C=C1Br	REAL300017058262	1	29	-2.0	-104.68	300.47	-3.19	-107.87
O=C([O-])C(O)CNS(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017058263	0	29	-1.0	-46.45	293.09	1.07	-45.38
CCC(C)OC1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058264	0	39	-1.0	-45.70	336.51	1.38	-44.32
O=C([O-])C(O)CNS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017058265	0	33	-1.0	-49.35	312.52	1.54	-47.81
CC1=COC(C2=CC=C(C)C(S(=O)(=O)NCC(O)C(=O)[O-])=C2)=N1	REAL300017058266	0	38	-1.0	-50.26	338.91	-0.28	-50.54
COC(=O)C1=C(C)C=C(S(=O)(=O)NCC(O)C(=O)[O-])O1	REAL300017058267	0	32	-1.0	-47.47	303.67	-0.90	-48.37
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]CC(O)C(=O)[O-])O1	REAL300017058267	1	31	-2.0	-105.86	301.66	-1.28	-107.14
CCC1=NC(S(=O)(=O)NCC(O)C(=O)[O-])=CN1CC1CC1	REAL300017058268	0	39	-1.0	-52.60	338.50	1.66	-50.94
CC(=O)N1CC2=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C2C1	REAL300017058269	0	37	-1.0	-50.52	331.48	0.28	-50.24
O=C([O-])C(O)CNS(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017058270	0	29	-1.0	-55.38	295.70	-0.47	-55.85
CCCOC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C(C)C	REAL300017058271	0	45	-1.0	-45.25	377.93	2.77	-42.48
CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017058272	0	34	-1.0	-45.72	309.34	2.19	-43.53
O=C([O-])C(O)CNS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017058273	0	39	-1.0	-44.86	347.20	2.05	-42.81
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017058274	0	40	-1.0	-45.87	363.96	3.08	-42.79
COC(CS(=O)(=O)NCC(O)C(=O)[O-])C1=CC=C(F)C=C1	REAL300017058275	0	36	-1.0	-46.90	328.05	0.84	-46.06
O=C([O-])C(O)CNS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017058276	0	38	-1.0	-48.43	330.54	1.16	-47.27
COC(=O)NC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Cl	REAL300017058277	0	34	-1.0	-46.82	328.38	-1.38	-48.20
COC(=O)C1=CC=CC2=C(S(=O)(=O)NCC(O)C(=O)[O-])C=CC=C12	REAL300017058278	0	38	-1.0	-48.24	337.55	2.59	-45.65
COC(=O)NC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C	REAL300017058279	0	37	-1.0	-49.66	332.19	-1.08	-50.74
O=C([O-])C(O)CNS(=O)(=O)CC1(C(F)F)CCCC1	REAL300017058280	0	35	-1.0	-45.69	292.85	1.08	-44.61
CCOC1(CS(=O)(=O)NCC(O)C(=O)[O-])CCOCC1	REAL300017058281	0	40	-1.0	-46.25	324.07	-1.52	-47.77
COC(=O)C1=CC(F)=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1F	REAL300017058282	0	32	-1.0	-51.49	304.04	0.16	-51.33
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-]CC(O)C(=O)[O-])=C1F	REAL300017058282	1	31	-2.0	-112.61	309.03	0.06	-112.55
CC(=O)N1CCC2=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C(Cl)C=C21	REAL300017058283	0	37	-1.0	-58.63	328.48	0.91	-57.72
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058284	0	29	-1.0	-43.72	288.09	-1.66	-45.38
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017058285	0	37	-1.0	-48.07	347.10	3.82	-44.25
CC1=CC(Br)=C(F)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058286	0	29	-1.0	-44.06	288.01	1.30	-42.76
CC1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1Br	REAL300017058287	0	29	-1.0	-46.09	280.88	1.04	-45.05
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058288	0	32	-1.0	-49.42	305.19	0.89	-48.53
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(OC)=C1	REAL300017058289	0	44	-1.0	-49.98	383.29	-2.02	-52.00
CCCS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(OC)=C1	REAL300017058289	1	43	-2.0	-93.67	380.22	-1.95	-95.62
O=C([O-])C(O)CNS(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017058290	0	34	-1.0	-45.41	304.51	-2.53	-47.94
COC1=CC(Br)=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058291	0	30	-1.0	-44.64	297.26	-0.35	-44.99
COC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017058292	0	32	-1.0	-45.76	301.99	0.47	-45.29
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058293	0	32	-1.0	-46.31	300.01	1.63	-44.68
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058294	0	39	-1.0	-44.75	337.57	1.22	-43.53
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017058295	0	33	-1.0	-50.69	310.61	0.27	-50.42
CCCCCCCCN1N=C(C)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1C	REAL300017058296	0	53	-1.0	-47.17	433.79	4.33	-42.84
CC(C)S(=O)(=O)NC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1F	REAL300017058297	0	40	-1.0	-46.03	357.54	-2.35	-48.38
O=C([O-])C(O)CNS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017058298	0	34	-1.0	-50.47	319.70	1.90	-48.57
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017058299	0	26	-1.0	-42.09	273.49	0.39	-41.70
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017058300	0	33	-1.0	-57.22	310.86	-2.41	-59.63
CCN1C(=O)OC2=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C21	REAL300017058301	0	35	-1.0	-51.71	322.16	0.69	-51.02
CC1=C(Br)C=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058302	0	29	-1.0	-44.17	279.69	1.02	-43.15
COC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1Br	REAL300017058303	0	30	-1.0	-43.96	296.40	-0.30	-44.26
CS(=O)(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C(Cl)S1	REAL300017058304	0	29	-1.0	-50.77	304.46	-3.59	-54.36
O=C([O-])C(O)CNS(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017058305	0	29	-1.0	-48.83	290.43	-1.22	-50.05
CC1(C)CC2=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C2O1	REAL300017058306	0	37	-1.0	-45.27	323.94	0.97	-44.30
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1F	REAL300017058307	0	34	-1.0	-47.49	325.43	-3.50	-50.99
CCS(=O)(=O)NCCC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])S1	REAL300017058308	0	40	-1.0	-52.76	381.54	-2.65	-55.41
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(OC)=C1	REAL300017058309	0	41	-1.0	-50.11	361.79	-2.81	-52.92
CC(C)(C)C(=O)NCCC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])S1	REAL300017058310	0	45	-1.0	-52.61	401.07	0.70	-51.91
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1F	REAL300017058311	0	40	-1.0	-46.46	368.39	-1.82	-48.28
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCCC1	REAL300017058312	0	41	-1.0	-60.49	352.29	0.82	-59.67
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1F	REAL300017058313	0	37	-1.0	-46.59	346.89	-2.61	-49.20
CCC(=O)NCC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1OC	REAL300017058314	0	43	-1.0	-52.43	377.39	-1.11	-53.54
COC1=CC=C(Br)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058315	0	30	-1.0	-46.85	292.15	-0.23	-47.08
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017058316	0	41	-1.0	-49.26	360.23	0.16	-49.10
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058317	0	35	-1.0	-50.80	328.64	-1.86	-52.66
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017058318	0	28	-1.0	-44.36	294.50	-0.37	-44.73
CC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1Br	REAL300017058319	0	31	-1.0	-44.52	303.26	0.74	-43.78
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058320	0	31	-1.0	-51.46	288.30	0.17	-51.29
N#CC1=CC(Br)=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058321	0	27	-1.0	-43.35	288.59	0.73	-42.62
CCOC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Br	REAL300017058322	0	33	-1.0	-44.02	318.24	0.62	-43.40
O=C([O-])C(O)CNS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017058323	0	40	-1.0	-51.43	363.48	-0.84	-52.27
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058324	0	39	-1.0	-46.21	357.43	1.32	-44.89
O=C([O-])C(O)CNS(=O)(=O)C1=C(Cl)C=C(F)C=C1Br	REAL300017058325	0	26	-1.0	-42.11	277.02	1.13	-40.98
O=C([O-])C(O)C[N-]S(=O)(=O)C1=C(Cl)C=C(F)C=C1Br	REAL300017058325	1	25	-2.0	-103.17	277.81	0.86	-102.31
COC1=C(C)C=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C	REAL300017058326	0	36	-1.0	-45.45	320.05	0.61	-44.84
CC(C)CCOC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058327	0	42	-1.0	-45.42	358.16	2.05	-43.37
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017058328	0	40	-1.0	-44.79	340.88	1.95	-42.84
CC(C)COC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058329	0	39	-1.0	-45.54	339.20	1.45	-44.09
CCCOC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058330	0	36	-1.0	-45.62	319.09	0.75	-44.87
COC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Cl	REAL300017058331	0	30	-1.0	-44.40	291.99	-0.42	-44.82
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017058332	0	30	-1.0	-45.75	301.76	-0.15	-45.90
CC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1OC(C)C	REAL300017058333	0	39	-1.0	-45.53	335.83	1.32	-44.21
COCCOC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058334	0	37	-1.0	-48.47	331.22	-0.78	-49.25
COCCOC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C	REAL300017058335	0	40	-1.0	-48.18	351.53	-0.04	-48.22
C=CCNC(=O)C1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058336	0	37	-1.0	-50.82	337.22	-0.61	-51.43
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017058337	0	41	-1.0	-46.75	352.34	-0.77	-47.52
CN(C)C(=O)C1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058338	0	36	-1.0	-53.21	315.77	-0.59	-53.80
CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(Br)=C1	REAL300017058339	0	29	-1.0	-45.11	284.35	1.14	-43.97
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058340	0	32	-1.0	-53.19	308.60	-2.69	-55.88
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058341	0	32	-1.0	-48.50	307.17	1.75	-46.75
N#CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Cl	REAL300017058342	0	27	-1.0	-43.30	282.68	0.53	-42.77
CC1=CC(Br)=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058343	0	29	-1.0	-43.34	282.46	1.24	-42.10
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NCC(O)C(=O)[O-])=C1C	REAL300017058344	0	34	-1.0	-48.82	297.65	2.47	-46.35
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058345	0	32	-1.0	-47.78	302.61	0.44	-47.34
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058346	0	35	-1.0	-56.29	321.65	-1.85	-58.14
N#CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(C(F)(F)F)=C1	REAL300017058347	0	30	-1.0	-44.78	292.08	1.71	-43.07
N#CC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1Cl	REAL300017058348	0	27	-1.0	-46.34	282.71	0.53	-45.81
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058349	0	42	-1.0	-48.06	358.46	1.49	-46.57
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017058350	0	38	-1.0	-49.34	355.48	-2.43	-51.77
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058351	0	34	-1.0	-50.05	322.83	-4.10	-54.15
CC(=O)NCCC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])S1	REAL300017058352	0	36	-1.0	-53.28	342.34	-1.35	-54.63
O=C([O-])C(O)C[N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017058353	0	27	-2.0	-127.22	266.93	1.06	-126.16
O=C([O-])C(O)CNS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017058353	1	28	-1.0	-56.00	268.07	1.10	-54.90
O=C([O-])C(O)CNS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017058354	0	29	-1.0	-45.11	303.70	1.45	-43.66
CCOC(=O)C1=C(C)C(S(=O)(=O)NCC(O)C(=O)[O-])=C(C)N1	REAL300017058355	0	39	-1.0	-45.35	342.47	0.40	-44.95
O=C([O-])C(O)CNS(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017058356	0	26	-1.0	-47.64	263.08	0.55	-47.09
O=C([O-])C(O)C[N-]S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017058356	1	25	-2.0	-115.91	263.86	0.29	-115.62
CC1=NC(C2=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])S2)=CS1	REAL300017058357	0	32	-1.0	-46.97	325.68	0.28	-46.69
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017058358	0	46	-1.0	-44.76	380.80	3.34	-41.42
O=C([O-])C(O)CNS(=O)(=O)C1=CC(C(=O)NCC(F)(F)F)=CC=C1	REAL300017058359	0	36	-1.0	-48.99	343.73	-0.70	-49.69
COC(=O)C1=CC=C(C)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058360	0	35	-1.0	-51.43	315.65	1.27	-50.16
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017058361	0	28	-1.0	-46.28	280.72	1.73	-44.55
COC1=CC(F)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1OC	REAL300017058362	0	34	-1.0	-47.76	303.18	-1.31	-49.07
COC1=CC(C)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1OC	REAL300017058363	0	37	-1.0	-48.00	319.68	-0.15	-48.15
O=C([O-])C(O)C[N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017058364	0	27	-2.0	-113.43	291.03	2.10	-111.33
O=C([O-])C(O)CNS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017058364	1	28	-1.0	-45.32	292.36	2.44	-42.88
CC1=CC2=CC=CN=C2C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058365	0	34	-1.0	-52.34	300.04	1.50	-50.84
O=C([O-])C(O)CNS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017058366	0	29	-1.0	-52.18	285.99	0.63	-51.55
CCOC(=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(Br)=C1	REAL300017058367	0	35	-1.0	-44.68	339.50	2.05	-42.63
CCOC(=O)C1CCCN1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058368	0	37	-1.0	-49.23	321.63	0.13	-49.10
CNC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CN1C	REAL300017058369	0	34	-1.0	-48.64	310.36	-2.63	-51.27
COC1=CC(C)=C(S(=O)(=O)NCC(O)C(=O)[O-])C(C)=C1	REAL300017058370	0	36	-1.0	-45.08	302.02	0.51	-44.57
O=C([O-])C(O)CNS(=O)(=O)C1=C(Br)C=C2NC(=O)COC2=C1	REAL300017058371	0	32	-1.0	-45.89	313.33	-2.29	-48.18
O=C([O-])C(O)CNS(=O)(=O)C1=C(Cl)C=C2CCC(=O)NC2=C1	REAL300017058372	0	34	-1.0	-49.17	307.68	-1.03	-50.20
COC(=O)C1=CC=C(CS(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058373	0	35	-1.0	-48.53	325.04	1.11	-47.42
COC(=O)C1CCN(S(=O)(=O)NCC(O)C(=O)[O-])CC1	REAL300017058374	0	37	-1.0	-48.49	317.33	-0.55	-49.04
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017058375	0	37	-1.0	-48.54	321.74	-0.14	-48.68
COC(=O)C1=CC=CC(CS(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058376	0	35	-1.0	-52.90	325.04	1.10	-51.80
CCOC(=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])O1	REAL300017058377	0	32	-1.0	-47.21	307.88	-0.56	-47.77
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]CC(O)C(=O)[O-])O1	REAL300017058377	1	31	-2.0	-105.15	305.63	-0.97	-106.12
COC(=O)CCOC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058378	0	39	-1.0	-48.19	353.05	0.80	-47.39
COC1=CC(C)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C	REAL300017058379	0	36	-1.0	-46.36	311.37	0.53	-45.83
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017058380	0	30	-1.0	-50.31	284.59	0.09	-50.22
O=C([O-])C(O)CNS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017058381	0	29	-1.0	-47.65	283.94	1.87	-45.78
O=C([O-])C(O)C[N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017058381	1	28	-2.0	-115.47	282.68	1.50	-113.97
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017058382	0	28	-1.0	-46.06	285.29	1.84	-44.22
O=C([O-])C(O)C[N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017058382	1	27	-2.0	-113.65	284.07	1.54	-112.11
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058383	0	31	-1.0	-50.20	279.90	2.06	-48.14
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017058384	0	28	-1.0	-42.41	291.17	1.14	-41.27
O=C([O-])C(O)CNS(=O)(=O)C1=C(Br)C=CS1	REAL300017058385	0	23	-1.0	-44.88	254.38	-0.85	-45.73
O=C([O-])C(O)C[N-]S(=O)(=O)C1=C(Br)C=CS1	REAL300017058385	1	22	-2.0	-108.96	256.53	-1.08	-110.04
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017058386	0	30	-1.0	-46.88	284.34	0.09	-46.79
CC1=C(S(=O)(=O)NCC(O)C(=O)[O-])C2=CC=CN=C2C=C1	REAL300017058387	0	34	-1.0	-47.10	292.17	0.91	-46.19
O=C([O-])C(O)CNS(=O)(=O)C1=C(F)C=C2NC(=O)CCC2=C1	REAL300017058388	0	34	-1.0	-50.21	304.52	-1.33	-51.54
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017058389	0	25	-1.0	-44.18	264.68	-1.49	-45.67
O=C([O-])C(O)C[N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017058389	1	24	-2.0	-103.32	273.84	-1.37	-104.69
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017058390	0	28	-1.0	-46.01	272.95	0.15	-45.86
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017058391	0	28	-1.0	-42.85	290.88	0.85	-42.00
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058392	0	35	-1.0	-49.77	322.89	-1.87	-51.64
CCN1C=C(S(=O)(=O)NCC(O)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017058393	0	31	-1.0	-50.60	296.24	0.61	-49.99
CCN1C=C(S(=O)(=O)[N-]CC(O)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017058393	1	30	-2.0	-117.12	294.55	0.23	-116.89
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017058394	0	28	-1.0	-50.69	279.44	1.10	-49.59
O=C([O-])C(O)C[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017058394	1	27	-2.0	-120.05	277.64	0.75	-119.30
O=C([O-])C(O)CNS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017058395	0	28	-1.0	-42.41	281.09	0.46	-41.95
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017058396	0	33	-1.0	-46.07	317.15	0.41	-45.66
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017058397	0	28	-1.0	-47.33	285.03	1.83	-45.50
O=C([O-])C(O)C[N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017058397	1	27	-2.0	-117.44	284.06	1.56	-115.88
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017058398	0	40	-1.0	-46.30	357.49	3.00	-43.30
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(F)=C1	REAL300017058399	0	34	-1.0	-57.15	318.27	-3.81	-60.96
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(F)=C1	REAL300017058399	1	33	-2.0	-99.51	315.01	-3.72	-103.23
CCC(=O)C1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058400	0	34	-1.0	-50.21	309.55	0.99	-49.22
CCOC(=O)N1CCN(S(=O)(=O)NCC(O)C(=O)[O-])CC1	REAL300017058401	0	39	-1.0	-45.78	332.07	-1.52	-47.30
COC1=C(S(=O)(=O)NCC(O)C(=O)[O-])C2=CC=C(Cl)N=C2C=C1	REAL300017058402	0	35	-1.0	-47.89	325.29	0.96	-46.93
O=C([O-])C(O)CNS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017058403	0	36	-1.0	-46.65	332.45	1.28	-45.37
CC(C)CCN(CCC(C)C)S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058404	0	48	-1.0	-45.32	380.37	2.56	-42.76
COC(=O)C1=CC=C(Br)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058405	0	32	-1.0	-49.08	317.39	1.13	-47.95
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058406	0	34	-1.0	-50.93	323.31	-3.65	-54.58
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCCC2)=C1	REAL300017058407	0	41	-1.0	-54.00	368.40	-1.14	-55.14
CS(=O)(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1F	REAL300017058408	0	32	-1.0	-51.24	311.57	-2.73	-53.97
COC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1Br	REAL300017058409	0	32	-1.0	-44.37	317.54	0.85	-43.52
CCOC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C2=CC=CC=C12	REAL300017058410	0	39	-1.0	-47.78	337.64	2.36	-45.42
CCOC1=CC=C(C)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058411	0	36	-1.0	-47.73	308.88	1.11	-46.62
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017058412	0	31	-1.0	-53.04	294.75	-0.10	-53.14
O=C([O-])C(O)CNS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017058413	0	33	-1.0	-49.28	307.03	0.84	-48.44
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017058414	0	28	-1.0	-48.28	290.88	0.84	-47.44
CCOCCOC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058415	0	40	-1.0	-48.49	353.07	0.19	-48.30
CCCCCOC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058416	0	42	-1.0	-45.51	362.09	2.31	-43.20
O=C([O-])C(O)CNS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017058417	0	28	-1.0	-54.73	276.01	1.62	-53.11
O=C([O-])C(O)C[N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017058417	1	27	-2.0	-123.30	274.29	1.59	-121.71
COC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1F	REAL300017058418	0	32	-1.0	-45.72	305.81	0.40	-45.32
COC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C(Cl)C=C1Cl	REAL300017058419	0	32	-1.0	-43.86	315.13	0.82	-43.04
COC(=O)C1=CC=C(OC)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058420	0	36	-1.0	-49.02	321.41	0.19	-48.83
COC(=O)CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])S1	REAL300017058421	0	32	-1.0	-50.38	315.59	0.33	-50.05
COC(=O)C1=CSC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058422	0	29	-1.0	-46.21	294.27	-0.61	-46.82
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058423	0	38	-1.0	-50.38	332.85	1.81	-48.57
COC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1Cl	REAL300017058424	0	32	-1.0	-44.65	313.80	0.76	-43.89
COC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1C	REAL300017058425	0	35	-1.0	-47.17	317.30	0.91	-46.26
COC(=O)C1=CC=C(F)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058426	0	32	-1.0	-49.04	299.23	0.13	-48.91
O=C([O-])C(O)CNS(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017058427	0	32	-1.0	-47.62	294.61	1.54	-46.08
O=C([O-])C(O)CNS(=O)(=O)C1=CN=CC(Br)=C1	REAL300017058428	0	25	-1.0	-43.40	262.55	-1.48	-44.88
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017058429	0	30	-1.0	-44.47	302.61	1.19	-43.28
O=C([O-])C(O)CNS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017058430	0	31	-1.0	-45.35	296.90	-4.81	-50.16
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C2S1	REAL300017058431	0	40	-1.0	-46.40	359.23	1.67	-44.73
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058432	0	31	-1.0	-46.85	303.19	-0.15	-47.00
COC1=CC(C)=C(Br)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058433	0	33	-1.0	-45.36	306.21	0.73	-44.63
CC(C)N1N=CC2=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C21	REAL300017058434	0	38	-1.0	-47.22	336.95	1.26	-45.96
CCCCCCN1C=C(S(=O)(=O)NCC(O)C(=O)[O-])C(=O)NC1=O	REAL300017058435	0	44	-1.0	-56.58	377.46	0.33	-56.25
CCCCCCN1C=C(S(=O)(=O)[N-]CC(O)C(=O)[O-])C(=O)NC1=O	REAL300017058435	1	43	-2.0	-113.44	380.44	0.08	-113.36
CC1=CN(C2=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C2F)N=C1	REAL300017058436	0	36	-1.0	-52.67	331.09	1.76	-50.91
COC(=O)C1=CC(OC)=C(S(=O)(=O)NCC(O)C(=O)[O-])S1	REAL300017058437	0	33	-1.0	-46.86	320.00	-1.33	-48.19
CCS(=O)(=O)NCCS(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058438	0	33	-1.0	-52.33	310.31	-5.52	-57.85
CC1=CC(Cl)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017058439	0	31	-1.0	-44.19	292.17	0.97	-43.22
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(Br)O1	REAL300017058440	0	23	-1.0	-45.41	250.85	-1.55	-46.96
O=C([O-])C(O)C[N-]S(=O)(=O)C1=CC=C(Br)O1	REAL300017058440	1	22	-2.0	-104.80	248.60	-1.96	-106.76
CC1=C(S(=O)(=O)NCC(O)C(=O)[O-])OC2=CC=C(F)C=C12	REAL300017058441	0	32	-1.0	-46.81	300.24	0.99	-45.82
O=C([O-])C(O)CNS(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017058442	0	23	-1.0	-41.85	263.30	-0.45	-42.30
O=C([O-])C(O)C[N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017058442	1	22	-2.0	-103.36	271.70	-0.40	-103.76
O=C([O-])C(O)CNS(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017058443	0	29	-1.0	-44.94	291.80	1.22	-43.72
O=C([O-])C(O)CNS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017058444	0	29	-1.0	-44.84	302.11	1.66	-43.18
CC1=C(S(=O)(=O)NCC(O)C(=O)[O-])C2=CC(Cl)=CC=C2S1	REAL300017058445	0	32	-1.0	-43.81	310.07	2.47	-41.34
O=C([O-])C(O)CNS(=O)(=O)C1=CSC2=CC=C(Cl)C=C21	REAL300017058446	0	29	-1.0	-47.48	289.23	1.12	-46.36
O=C([O-])C(O)CNS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017058447	0	32	-1.0	-48.48	292.88	2.54	-45.94
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017058448	0	32	-1.0	-48.50	304.16	2.59	-45.91
COC1=CC(Br)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Cl	REAL300017058449	0	30	-1.0	-44.54	308.17	0.32	-44.22
CN1C=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C(=O)NCC(F)(F)F	REAL300017058450	0	37	-1.0	-47.16	351.16	-1.32	-48.48
CCOC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CN1C	REAL300017058451	0	36	-1.0	-48.02	329.52	0.75	-47.27
CCOC(=O)C1CC2=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C2O1	REAL300017058452	0	40	-1.0	-49.96	359.95	1.96	-48.00
CS(=O)(=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1F	REAL300017058453	0	32	-1.0	-48.78	311.57	-2.73	-51.51
CS(=O)(=O)CC1=CC=C(Cl)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058454	0	35	-1.0	-53.22	335.24	-0.30	-53.52
CN1N=CN=C1COC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058455	0	39	-1.0	-50.43	353.89	1.29	-49.14
CC1=C(S(=O)(=O)NCC(O)C(=O)[O-])SC2=CC=CC(F)=C12	REAL300017058456	0	32	-1.0	-47.38	301.84	1.62	-45.76
O=C([O-])C(O)CNS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017058457	0	37	-1.0	-52.40	346.24	-3.21	-55.61
N#CC1=CC(F)=C(S(=O)(=O)[N-]CC(O)C(=O)[O-])C(F)=C1	REAL300017058458	0	26	-2.0	-108.53	273.52	0.02	-108.51
N#CC1=CC(F)=C(S(=O)(=O)NCC(O)C(=O)[O-])C(F)=C1	REAL300017058458	1	27	-1.0	-45.90	275.53	0.40	-45.50
CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1N(C)C	REAL300017058459	0	37	-1.0	-44.52	321.38	0.39	-44.13
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058460	0	31	-1.0	-47.30	301.69	1.67	-45.63
CSC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Cl	REAL300017058461	0	30	-1.0	-43.92	301.68	1.20	-42.72
N#CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058462	0	29	-1.0	-64.34	276.38	-0.12	-64.46
O=C([O-])C(O)CNS(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017058463	0	38	-1.0	-49.39	347.31	2.21	-47.18
CN(C)C1=CC=C(Br)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058464	0	34	-1.0	-46.41	314.14	0.88	-45.53
CC1=NN2C=C(S(=O)(=O)NCC(O)C(=O)[O-])C=NC2=C1Cl	REAL300017058465	0	31	-1.0	-46.56	305.92	-0.42	-46.98
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058466	0	32	-1.0	-46.59	307.23	1.74	-44.85
CCC1=NN(C)C(CC)=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058467	0	38	-1.0	-45.10	320.30	0.20	-44.90
CCC1=NOC2=NC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C12	REAL300017058468	0	33	-1.0	-48.56	307.71	-2.56	-51.12
CC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC([N+](=O)[O-])=C1F	REAL300017058469	0	31	-1.0	-43.52	299.53	1.04	-42.48
O=C([O-])C(O)CNS(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1	REAL300017058470	0	32	-1.0	-45.01	313.67	2.60	-42.41
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058471	0	32	-1.0	-46.59	296.89	1.30	-45.29
O=C([O-])C(O)CNS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017058472	0	29	-1.0	-61.72	283.46	-0.42	-62.14
O=C([O-])C(O)CNS(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017058473	0	29	-1.0	-46.57	303.44	1.50	-45.07
CCS(=O)(=O)[N-]C1=CC(OC)=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058474	0	40	-2.0	-106.59	357.85	-2.98	-109.57
CCS(=O)(=O)NC1=CC(OC)=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058474	1	41	-1.0	-47.42	366.31	-3.01	-50.43
CC(=O)NC1=CC(C)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Br	REAL300017058475	0	36	-1.0	-48.38	336.17	0.27	-48.11
NC(=O)COC1=CC=C(Cl)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058476	0	34	-1.0	-58.31	316.05	-1.85	-60.16
O=C([O-])C(O)CNS(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017058477	0	25	-1.0	-42.30	260.20	-1.58	-43.88
O=C([O-])C(O)C[N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017058477	1	24	-2.0	-100.62	269.66	-1.46	-102.08
COC(=O)C1CCCCC1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058478	0	38	-1.0	-49.22	318.08	1.37	-47.85
COC(=O)C1(C2=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C2)CC1	REAL300017058479	0	39	-1.0	-48.67	344.56	2.35	-46.32
N#CC1=CC(Cl)=CC=C1CS(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058480	0	30	-1.0	-48.01	305.02	1.19	-46.82
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017058481	0	32	-1.0	-44.00	315.08	-2.19	-46.19
COC1=CC(Br)=C(F)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058482	0	30	-1.0	-42.77	293.76	0.23	-42.54
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017058483	0	35	-1.0	-52.40	312.85	3.51	-48.89
CCC1=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C(C(=O)OC)O1	REAL300017058484	0	35	-1.0	-47.22	325.69	0.06	-47.16
O=C([O-])C(O)CNS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017058485	0	43	-1.0	-54.08	361.65	1.62	-52.46
COC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(C)=C1F	REAL300017058486	0	33	-1.0	-45.64	295.41	-0.04	-45.68
O=C([O-])C(O)CNS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017058487	0	46	-1.0	-53.09	370.57	1.48	-51.61
O=C([O-])C(O)CNS(=O)(=O)C1CCCN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017058488	0	43	-1.0	-52.77	376.51	2.05	-50.72
O=C([O-])C(O)CNS(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017058489	0	40	-1.0	-50.20	339.62	-0.02	-50.22
O=C([O-])C(O)CNS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017058490	0	37	-1.0	-50.11	345.23	0.50	-49.61
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058491	0	34	-1.0	-45.83	318.71	1.89	-43.94
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Br)=C(Cl)C=C1Cl	REAL300017058492	0	26	-1.0	-41.90	284.03	0.85	-41.05
O=C([O-])C(O)C[N-]S(=O)(=O)C1=CC(Br)=C(Cl)C=C1Cl	REAL300017058492	1	25	-2.0	-102.23	293.47	0.99	-101.24
O=C([O-])C(O)CNS(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017058493	0	35	-1.0	-46.64	308.28	1.15	-45.49
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCCCO1	REAL300017058494	0	44	-1.0	-48.95	379.18	2.28	-46.67
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCOC1	REAL300017058495	0	41	-1.0	-49.46	360.31	1.11	-48.35
COCCOC1=CC=C(F)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058496	0	37	-1.0	-50.70	336.39	-0.21	-50.91
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058497	0	40	-1.0	-47.41	353.85	0.95	-46.46
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017058498	0	40	-1.0	-47.13	351.53	3.07	-44.06
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Cl)=C(Br)C=C1F	REAL300017058499	0	26	-1.0	-43.20	280.61	0.56	-42.64
O=C([O-])C(O)C[N-]S(=O)(=O)C1=CC(Cl)=C(Br)C=C1F	REAL300017058499	1	25	-2.0	-104.58	285.85	0.48	-104.10
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C2O1	REAL300017058500	0	41	-1.0	-46.02	369.94	2.40	-43.62
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058501	0	38	-1.0	-51.24	337.51	2.19	-49.05
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017058502	0	26	-1.0	-46.62	269.93	0.33	-46.29
O=C([O-])C(O)C[N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017058502	1	25	-2.0	-104.00	279.39	0.47	-103.53
CC1=CC=C(C)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1[N+](=O)[O-]	REAL300017058503	0	34	-1.0	-49.53	302.64	2.70	-46.83
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017058504	0	32	-1.0	-46.10	307.49	1.52	-44.58
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NCC(O)C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017058505	0	36	-1.0	-42.99	332.12	2.72	-40.27
COC(=O)NC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058506	0	34	-1.0	-47.96	313.42	-2.06	-50.02
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017058508	0	29	-1.0	-41.86	301.94	1.24	-40.62
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017058509	0	29	-1.0	-45.50	283.47	0.48	-45.02
CC1=CC(Br)=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058510	0	29	-1.0	-44.82	289.19	1.00	-43.82
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058511	0	37	-1.0	-48.56	312.43	-2.26	-50.82
CC(=O)NC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Br	REAL300017058512	0	33	-1.0	-49.37	320.48	-0.62	-49.99
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058513	0	37	-1.0	-57.33	326.45	-0.27	-57.60
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017058514	0	38	-1.0	-51.64	316.88	-1.21	-52.85
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1	REAL300017058515	0	32	-1.0	-46.40	326.69	-2.15	-48.55
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(Br)C(Cl)=C1Cl	REAL300017058516	0	26	-1.0	-45.58	282.47	0.82	-44.76
O=C([O-])C(O)C[N-]S(=O)(=O)C1=CC=C(Br)C(Cl)=C1Cl	REAL300017058516	1	25	-2.0	-104.02	291.93	0.95	-103.07
COC1=C(F)C=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017058517	0	32	-1.0	-43.76	309.95	0.55	-43.21
COC(=O)NC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017058518	0	36	-1.0	-47.57	337.18	-0.92	-48.49
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017058519	0	37	-1.0	-51.82	345.38	1.54	-50.28
COC(=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(OC)=C1	REAL300017058520	0	36	-1.0	-47.12	321.68	0.21	-46.91
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058521	0	29	-1.0	-43.92	288.00	1.31	-42.61
CC1=CC(C)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017058522	0	34	-1.0	-49.83	304.90	1.81	-48.02
O=C([O-])C(O)CNS(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017058523	0	34	-1.0	-52.87	309.88	0.98	-51.89
CCS(=O)(=O)CCOC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058524	0	42	-1.0	-56.22	382.68	-1.60	-57.82
O=C([O-])C(O)CNS(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017058525	0	32	-1.0	-52.21	290.42	-3.82	-56.03
CN1C(=O)N(C)C2=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C21	REAL300017058526	0	36	-1.0	-50.07	326.48	0.64	-49.43
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017058527	0	31	-1.0	-51.63	294.74	-0.10	-51.73
COC1=CC(F)=C(S(=O)(=O)NCC(O)C(=O)[O-])C(F)=C1	REAL300017058528	0	30	-1.0	-46.87	284.22	-0.71	-47.58
COC1=CC(F)=C(S(=O)(=O)[N-]CC(O)C(=O)[O-])C(F)=C1	REAL300017058528	1	29	-2.0	-114.84	282.22	-1.07	-115.91
CCOC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(C)=C1	REAL300017058529	0	36	-1.0	-45.35	312.53	0.86	-44.49
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058530	0	34	-1.0	-53.40	323.10	-4.12	-57.52
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058531	0	35	-1.0	-50.27	317.95	1.32	-48.95
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017058532	0	30	-1.0	-45.44	276.76	-0.17	-45.61
CCCOC(=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058533	0	38	-1.0	-45.05	344.36	2.11	-42.94
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCCCC2)=C1	REAL300017058534	0	44	-1.0	-53.18	383.59	-0.30	-53.48
O=C([O-])C(O)CNS(=O)(=O)C1=CC2=C(C=C1Br)OCCO2	REAL300017058535	0	32	-1.0	-46.60	307.11	-0.37	-46.97
CCC(=O)NC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058536	0	36	-1.0	-50.08	322.89	-0.57	-50.65
O=C([O-])C(O)CNS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017058537	0	32	-1.0	-49.00	309.05	1.46	-47.54
CCN(CC1=CC=CC=C1)S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058538	0	37	-1.0	-45.30	316.38	1.51	-43.79
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017058539	0	25	-1.0	-47.08	259.98	-1.66	-48.74
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017058540	0	32	-1.0	-47.36	280.67	-0.72	-48.08
O=C([O-])C(O)CNS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017058541	0	38	-1.0	-48.11	340.19	1.71	-46.40
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017058542	0	26	-1.0	-45.76	265.79	0.11	-45.65
CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C(F)(F)F	REAL300017058543	0	32	-1.0	-46.29	300.91	1.25	-45.04
O=C([O-])C(O)CNS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017058544	0	32	-1.0	-48.76	319.30	0.46	-48.30
CC1=NN(C)C2=NC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C12	REAL300017058545	0	34	-1.0	-46.49	312.79	-0.55	-47.04
O=C([O-])C(O)CNS(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017058546	0	29	-1.0	-48.45	296.60	1.10	-47.35
O=C([O-])C(O)CNS(=O)(=O)CC1CCCN1C(=O)OCC1=CC=CC=C1	REAL300017058547	0	47	-1.0	-52.43	402.35	2.70	-49.73
CC1=NOC2=NC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C12	REAL300017058548	0	30	-1.0	-46.11	286.22	-3.30	-49.41
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017058549	0	35	-1.0	-46.36	328.02	2.57	-43.79
O=C([O-])C(O)CNS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017058550	0	28	-1.0	-46.34	290.89	1.15	-45.19
COC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C(C(=O)OC)S1	REAL300017058551	0	35	-1.0	-49.91	341.45	0.94	-48.97
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058552	0	32	-1.0	-48.83	296.84	1.30	-47.53
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017058553	0	38	-1.0	-60.92	342.82	-1.77	-62.69
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CN=C2S1	REAL300017058554	0	40	-1.0	-46.20	370.88	1.34	-44.86
O=C([O-])C(O)CNS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017058555	0	33	-1.0	-45.78	316.23	0.24	-45.54
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017058556	0	26	-1.0	-44.50	269.19	0.41	-44.09
COC1=CC(OC)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Br	REAL300017058557	0	34	-1.0	-45.66	316.69	-0.44	-46.10
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CN=C21	REAL300017058558	0	34	-1.0	-45.18	315.57	-2.79	-47.97
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC(COCC(F)(F)C(F)F)=C1	REAL300017058559	0	39	-1.0	-48.29	368.77	1.75	-46.54
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058560	0	31	-2.0	-99.06	294.69	1.23	-97.83
O=C([O-])C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1Br	REAL300017058561	0	28	-2.0	-104.96	291.19	0.77	-104.19
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058562	0	35	-2.0	-92.36	331.16	-1.13	-93.49
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058563	0	36	-2.0	-96.59	326.55	1.40	-95.19
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058564	0	35	-2.0	-97.76	317.38	0.89	-96.87
COC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1CC(=O)[O-]	REAL300017058565	0	35	-2.0	-102.67	325.40	0.41	-102.26
CC1=CC(C)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C(=O)[O-]	REAL300017058566	0	34	-2.0	-106.80	305.16	1.74	-105.06
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058567	0	32	-2.0	-107.18	298.15	-0.76	-107.94
COC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017058568	0	36	-2.0	-109.67	333.26	0.09	-109.58
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017058569	0	39	-2.0	-91.07	351.78	1.34	-89.73
CCOC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C(=O)[O-]	REAL300017058570	0	35	-2.0	-103.73	324.08	1.26	-102.47
O=C([O-])C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C(Br)S1	REAL300017058571	0	25	-2.0	-90.33	272.69	-0.42	-90.75
O=C([O-])C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC2=C1OCCO2	REAL300017058572	0	34	-2.0	-102.81	317.11	0.05	-102.76
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1F	REAL300017058573	0	38	-2.0	-95.05	354.68	1.53	-93.52
O=C([O-])COC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Cl	REAL300017058574	0	32	-2.0	-93.82	322.05	1.11	-92.71
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Cl	REAL300017058575	0	38	-2.0	-94.24	364.48	2.02	-92.22
CC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017058576	0	35	-2.0	-94.67	326.09	1.27	-93.40
CC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017058577	0	41	-2.0	-94.66	368.54	2.20	-92.46
O=C([O-])C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC(Cl)=C1Cl	REAL300017058578	0	28	-2.0	-99.74	302.61	1.13	-98.61
O=C([O-])C1=CC(Cl)=C(Cl)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058579	0	28	-2.0	-88.71	291.68	0.81	-87.90
O=C([O-])C1=CC(Br)=C(S(=O)(=O)NCC(O)C(=O)[O-])S1	REAL300017058580	0	25	-2.0	-92.83	283.19	-0.17	-93.00
CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017058581	0	34	-2.0	-100.50	307.92	1.79	-98.71
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058582	0	31	-2.0	-97.03	289.53	1.20	-95.83
O=C([O-])C1=CC(Br)=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058583	0	28	-2.0	-92.73	296.22	0.89	-91.84
O=C([O-])C1=CC(F)=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058584	0	28	-2.0	-92.36	281.34	0.35	-92.01
CC1=C(C(=O)[O-])C=C(Br)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058585	0	31	-2.0	-92.88	305.33	1.67	-91.21
O=C([O-])C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(Cl)=C1	REAL300017058586	0	28	-2.0	-93.93	276.51	0.34	-93.59
O=C([O-])C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1F	REAL300017058587	0	28	-2.0	-96.67	279.45	0.32	-96.35
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058588	0	31	-2.0	-99.99	303.39	1.62	-98.37
O=C([O-])C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC(Cl)=C1F	REAL300017058589	0	28	-2.0	-102.11	295.64	0.81	-101.30
O=C([O-])C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC(F)=C1Cl	REAL300017058590	0	28	-2.0	-99.17	293.29	0.72	-98.45
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1F	REAL300017058591	0	31	-2.0	-93.37	293.43	0.67	-92.70
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1Br	REAL300017058592	0	31	-2.0	-99.81	309.49	1.60	-98.21
CCOC(=O)C1=CC=C(Br)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058593	0	35	-1.0	-48.72	339.25	2.05	-46.67
CCOC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1F	REAL300017058594	0	35	-1.0	-47.37	327.67	1.33	-46.04
O=C([O-])C(O)CNS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017058595	0	34	-1.0	-49.11	308.08	0.37	-48.74
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058596	0	45	-1.0	-57.11	378.60	3.28	-53.83
O=C([O-])C(O)CNS(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017058597	0	29	-1.0	-47.73	296.90	1.33	-46.40
N#CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(Cl)=C1	REAL300017058598	0	27	-1.0	-45.93	268.89	0.17	-45.76
CC(=O)NC1=CC(F)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Cl	REAL300017058599	0	33	-1.0	-52.25	314.33	-0.99	-53.24
CC1CC2=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C2O1	REAL300017058600	0	34	-1.0	-46.00	303.52	0.33	-45.67
COC1=CC(Cl)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Cl	REAL300017058601	0	30	-1.0	-44.32	293.38	-0.36	-44.68
CCC1=CC=CC(CC)=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058602	0	38	-1.0	-44.53	303.23	2.88	-41.65
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058603	0	38	-1.0	-49.30	334.40	-1.27	-50.57
COC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CS1	REAL300017058604	0	29	-1.0	-46.10	293.76	-0.61	-46.71
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058605	0	35	-1.0	-48.92	328.95	2.23	-46.69
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017058606	0	37	-1.0	-47.05	351.87	3.08	-43.97
O=C([O-])C(O)CNS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017058607	0	32	-1.0	-47.02	312.89	0.39	-46.63
O=C([O-])C(O)CNS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017058608	0	32	-1.0	-48.53	329.63	0.91	-47.62
COC(=O)C1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1C	REAL300017058609	0	35	-1.0	-47.38	310.68	1.06	-46.32
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017058610	0	28	-1.0	-41.95	295.98	1.02	-40.93
COC1=C(F)C=C(Br)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058611	0	30	-1.0	-42.74	302.19	0.35	-42.39
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058612	0	38	-1.0	-45.26	325.64	0.33	-44.93
CCOC(=O)N1CCC(S(=O)(=O)NCC(O)C(=O)[O-])CC1	REAL300017058613	0	40	-1.0	-48.90	340.71	-0.37	-49.27
CC1=NC(C2=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C2)=CO1	REAL300017058614	0	35	-1.0	-48.89	322.63	-1.20	-50.09
O=C([O-])C(O)CNS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017058615	0	25	-1.0	-42.19	273.30	-1.20	-43.39
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017058616	0	34	-1.0	-46.54	299.93	0.35	-46.19
COC1=CC=C(Cl)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058617	0	30	-1.0	-47.39	277.37	-0.92	-48.31
COC(=O)C1=C(S(=O)(=O)NCC(O)C(=O)[O-])C2=CC=CC=C2S1	REAL300017058618	0	35	-1.0	-52.25	332.33	2.43	-49.82
O=C([O-])C(O)CNS(=O)(=O)C1CCN(C(=O)OCC2=CC=CC=C2)CC1	REAL300017058619	0	47	-1.0	-49.37	400.62	2.68	-46.69
O=C([O-])C(O)CNS(=O)(=O)C1CCCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017058620	0	47	-1.0	-52.33	401.86	2.71	-49.62
O=C([O-])C(O)CNS(=O)(=O)C1=C(Br)C=C2CCC(=O)NC2=C1	REAL300017058621	0	34	-1.0	-49.05	322.47	-0.35	-49.40
COC(=O)CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058622	0	35	-1.0	-49.69	323.42	1.17	-48.52
CC1=CC=C(N2C=C(S(=O)(=O)NCC(O)C(=O)[O-])C=N2)C=C1	REAL300017058623	0	36	-1.0	-47.12	328.44	1.51	-45.61
O=C([O-])C(O)CNS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017058624	0	44	-1.0	-50.38	386.59	1.88	-48.50
O=C([O-])C(O)CNS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017058625	0	44	-1.0	-54.28	379.49	1.48	-52.80
O=C([O-])C(O)CNS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017058626	0	41	-1.0	-49.32	370.04	1.01	-48.31
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NCC(O)C(=O)[O-])S1	REAL300017058627	0	28	-1.0	-43.44	285.75	0.10	-43.34
CC(=O)N1CCC2=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C21	REAL300017058628	0	37	-1.0	-62.35	325.40	0.77	-61.58
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017058629	0	26	-1.0	-44.87	277.51	0.91	-43.96
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017058630	0	26	-1.0	-41.97	282.61	0.79	-41.18
COC1=CC(C)=CC(C)=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058631	0	36	-1.0	-47.70	305.20	1.29	-46.41
COC(=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1F	REAL300017058632	0	32	-1.0	-45.77	305.79	0.41	-45.36
COC1=CC=C(Cl)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058633	0	30	-1.0	-45.28	283.48	0.08	-45.20
N#CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Br	REAL300017058634	0	27	-1.0	-43.14	286.97	0.62	-42.52
COC1=CC(C)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Cl	REAL300017058635	0	33	-1.0	-46.90	306.50	0.50	-46.40
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)NCC(O)C(=O)[O-])S1	REAL300017058636	0	32	-1.0	-43.45	320.14	0.38	-43.07
CC(=O)NC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1F	REAL300017058637	0	33	-1.0	-49.47	307.37	-1.26	-50.73
COC1=CC(Cl)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1OC	REAL300017058638	0	34	-1.0	-46.55	306.57	-1.01	-47.56
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017058639	0	30	-1.0	-45.89	291.95	-0.63	-46.52
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017058640	0	29	-1.0	-44.44	290.80	0.78	-43.66
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C	REAL300017058641	0	37	-1.0	-50.60	338.34	-3.32	-53.92
CCOC(=O)C1=CC2=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C2S1	REAL300017058642	0	38	-1.0	-47.96	360.86	2.77	-45.19
COC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(Br)=C1	REAL300017058643	0	30	-1.0	-44.93	292.41	-0.24	-45.17
CS(=O)(=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=N1	REAL300017058644	0	31	-1.0	-55.42	303.24	-4.67	-60.09
CC1=CC2=C(C=C1S(=O)(=O)NCC(O)C(=O)[O-])OCO2	REAL300017058645	0	32	-1.0	-46.44	287.17	-0.71	-47.15
O=C([O-])C(O)CNS(=O)(=O)C1=CC2=CC(Br)=CC=C2OC1	REAL300017058646	0	32	-1.0	-44.33	313.45	0.87	-43.46
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058647	0	32	-1.0	-52.07	288.35	0.83	-51.24
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017058648	0	26	-1.0	-44.33	264.87	0.29	-44.04
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017058649	0	26	-1.0	-44.08	279.40	0.99	-43.09
COC1=CC2=C(C=C1S(=O)(=O)NCC(O)C(=O)[O-])OCC(=O)N2	REAL300017058650	0	36	-1.0	-47.84	317.42	-3.22	-51.06
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017058651	0	27	-1.0	-51.00	264.81	-1.88	-52.88
O=C([O-])C(O)CNS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1Br	REAL300017058652	0	29	-1.0	-44.51	301.43	1.47	-43.04
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017058653	0	26	-1.0	-49.73	265.10	0.09	-49.64
COC(=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1OC	REAL300017058654	0	36	-1.0	-48.23	328.56	0.44	-47.79
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058655	0	30	-1.0	-51.33	297.72	-2.99	-54.32
CC1(C)CC2=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C2O1	REAL300017058656	0	37	-1.0	-51.20	317.47	0.99	-50.21
N#CC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1C(F)(F)F	REAL300017058657	0	30	-1.0	-46.93	303.14	0.91	-46.02
O=C([O-])C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C(Cl)C=C1Cl	REAL300017058658	0	28	-2.0	-89.67	288.87	0.73	-88.94
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058659	0	32	-2.0	-96.91	295.08	0.12	-96.79
O=C([O-])C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1O	REAL300017058660	0	29	-2.0	-99.18	283.74	-1.67	-100.85
O=C([O-])C=CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058661	0	32	-2.0	-96.81	306.15	1.58	-95.23
O=C([O-])C1=CC=C(Br)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058662	0	28	-2.0	-99.07	291.07	1.04	-98.03
O=C([O-])CCC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058663	0	34	-2.0	-93.69	318.51	1.87	-91.82
O=C([O-])C1=CC=C(F)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058664	0	28	-2.0	-93.24	272.90	0.04	-93.20
O=C([O-])CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058665	0	31	-2.0	-94.72	297.11	1.07	-93.65
COC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C(=O)[O-]	REAL300017058666	0	32	-2.0	-114.64	302.22	0.35	-114.29
O=C([O-])COC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058667	0	32	-2.0	-94.36	305.78	0.57	-93.79
O=C([O-])COC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1F	REAL300017058668	0	32	-2.0	-95.40	312.24	0.63	-94.77
O=C([O-])C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(F)=C1	REAL300017058669	0	28	-2.0	-95.20	273.12	0.05	-95.15
O=C([O-])C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Cl	REAL300017058670	0	28	-2.0	-93.87	287.43	0.68	-93.19
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058671	0	31	-2.0	-115.65	292.72	0.67	-114.98
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058672	0	36	-2.0	-94.65	338.43	1.69	-92.96
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058673	0	28	-2.0	-89.07	279.42	0.10	-88.97
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)[N-]CC(O)C(=O)[O-])=C1	REAL300017058673	1	27	-3.0	-169.22	284.44	0.00	-169.22
CC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017058674	0	34	-2.0	-100.05	312.42	1.48	-98.57
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058675	0	30	-2.0	-96.32	303.12	0.95	-95.37
O=C([O-])C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C(Br)C=C1F	REAL300017058676	0	28	-2.0	-98.52	295.60	1.06	-97.46
COC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017058677	0	32	-2.0	-98.26	303.51	0.40	-97.86
O=C([O-])C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Br	REAL300017058678	0	28	-2.0	-93.11	291.16	0.78	-92.33
CC1=C(Br)C=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C(=O)[O-]	REAL300017058679	0	31	-2.0	-103.22	312.77	1.44	-101.78
CC1=C(Br)C=C(C(=O)[O-])C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058680	0	31	-2.0	-100.17	307.42	1.72	-98.45
CC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017058681	0	31	-2.0	-98.69	299.78	0.93	-97.76
COC1=CC(Br)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C(=O)[O-]	REAL300017058682	0	32	-2.0	-104.97	318.32	1.10	-103.87
CC1=CC(F)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C(=O)[O-]	REAL300017058683	0	31	-2.0	-93.04	288.98	0.58	-92.46
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1Cl	REAL300017058684	0	31	-2.0	-92.84	295.22	0.92	-91.92
CC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017058685	0	31	-2.0	-96.05	306.17	1.24	-94.81
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058686	0	31	-2.0	-92.78	300.77	1.56	-91.22
COC1=CC(Cl)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C(=O)[O-]	REAL300017058687	0	32	-2.0	-97.40	303.59	0.41	-96.99
O=C([O-])C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(OC(F)(F)F)=C1	REAL300017058688	0	32	-2.0	-94.52	311.82	0.61	-93.91
CC1=C(Br)C=C(S(=O)(=O)NCC(O)C(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017058689	0	34	-2.0	-97.36	326.98	2.22	-95.14
O=C([O-])C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C([N+](=O)[O-])=C1	REAL300017058690	0	30	-2.0	-90.81	292.36	1.79	-89.02
O=C([O-])CC1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058691	0	31	-2.0	-96.11	297.11	1.06	-95.05
O=C([O-])C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017058692	0	30	-2.0	-102.59	301.50	1.38	-101.21
CC1=CC(C)=C(S(=O)(=O)NCC(O)C(=O)[O-])C(C)=C1CC(=O)[O-]	REAL300017058693	0	40	-2.0	-112.52	332.33	2.80	-109.72
O=C([O-])C1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1[N+](=O)[O-]	REAL300017058694	0	30	-2.0	-103.69	298.15	2.08	-101.61
CC(C)(C)C1=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C(C(=O)[O-])S1	REAL300017058695	0	37	-2.0	-104.05	324.15	2.09	-101.96
CC1=C(Cl)C=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C(=O)[O-]	REAL300017058696	0	31	-2.0	-103.00	308.67	1.35	-101.65
CC1=C(F)C=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C(=O)[O-]	REAL300017058697	0	31	-2.0	-101.96	299.87	0.96	-101.00
O=C([O-])C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC2=CC=CC=C21	REAL300017058698	0	34	-2.0	-115.84	315.97	2.41	-113.43
N#CC1=C(Cl)C=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058699	0	27	-1.0	-56.06	267.20	-0.11	-56.17
COC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C(=O)N(C)C	REAL300017058700	0	40	-1.0	-49.33	349.09	-0.77	-50.10
CC1CC2=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC(Cl)=C2O1	REAL300017058701	0	34	-1.0	-44.60	320.01	0.84	-43.76
CC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017058702	0	31	-1.0	-44.14	290.70	0.90	-43.24
CCOC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017058703	0	40	-1.0	-45.68	361.39	2.33	-43.35
CC1=CC=C(Br)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058704	0	29	-1.0	-45.65	284.10	1.13	-44.52
COC1=CC=CC=C1N1C=C(S(=O)(=O)NCC(O)C(=O)[O-])C=N1	REAL300017058705	0	37	-1.0	-52.61	334.21	0.48	-52.13
O=C([O-])C(O)CNS(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017058706	0	28	-1.0	-47.14	278.47	-0.80	-47.94
CC(=O)N(C)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058707	0	36	-1.0	-51.25	313.62	-0.06	-51.31
CC(=O)NC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1C	REAL300017058708	0	36	-1.0	-56.41	321.37	-0.49	-56.90
O=C([O-])C(O)CNS(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017058709	0	31	-1.0	-49.78	293.58	-0.21	-49.99
O=C([O-])C(O)CNS(=O)(=O)C1=C2NC(=O)COC2=CC=C1	REAL300017058710	0	32	-1.0	-48.14	293.10	-2.72	-50.86
CN1CCCC2=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C21	REAL300017058711	0	38	-1.0	-46.50	320.68	0.28	-46.22
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017058712	0	28	-1.0	-45.30	281.20	-1.05	-46.35
COC1=CC=CC(OC)=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058713	0	34	-1.0	-51.09	300.45	0.24	-50.85
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017058714	0	32	-1.0	-48.46	297.86	-1.22	-49.68
CC(C)(C)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])S1	REAL300017058715	0	35	-1.0	-45.85	319.22	1.37	-44.48
COC1=CC(OC)=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058716	0	34	-1.0	-47.80	305.45	-1.67	-49.47
N#CC1=CC=C(Cl)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058717	0	27	-1.0	-46.32	268.67	0.17	-46.15
CC1=C(S(=O)(=O)NCC(O)C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017058718	0	34	-1.0	-51.86	294.88	1.26	-50.60
CCC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1CC	REAL300017058719	0	38	-1.0	-45.11	323.54	2.28	-42.83
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058720	0	34	-1.0	-42.11	297.39	1.75	-40.36
COC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C(C)O1	REAL300017058721	0	32	-1.0	-47.94	305.25	-0.74	-48.68
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017058722	0	32	-1.0	-48.30	273.81	0.78	-47.52
COC(=O)C1=NSC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058723	0	28	-1.0	-48.30	278.62	-1.42	-49.72
COC(=O)C1=C(S(=O)(=O)[N-]CC(O)C(=O)[O-])SC=N1	REAL300017058724	0	27	-2.0	-115.75	284.41	-2.93	-118.68
COC(=O)C1=C(S(=O)(=O)NCC(O)C(=O)[O-])SC=N1	REAL300017058724	1	28	-1.0	-47.97	286.65	-2.52	-50.49
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017058725	0	34	-1.0	-52.03	306.06	-1.82	-53.85
O=C([O-])C(O)CNS(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017058726	0	37	-1.0	-45.07	310.51	-2.20	-47.27
COC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CN1C	REAL300017058727	0	33	-1.0	-48.30	307.65	-0.18	-48.48
CC(C)C(=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058728	0	37	-1.0	-45.82	328.85	1.56	-44.26
O=C([O-])C(O)CNS(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017058729	0	29	-1.0	-48.18	292.03	0.98	-47.20
O=C([O-])C(O)CNS(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017058730	0	29	-1.0	-47.98	292.58	1.00	-46.98
COC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CN=C1Cl	REAL300017058731	0	29	-1.0	-43.11	287.06	-2.31	-45.42
N#CC1=CC=C(F)C(CS(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058732	0	30	-1.0	-49.95	296.15	0.86	-49.09
COC(=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=N1	REAL300017058733	0	31	-1.0	-46.47	297.20	-1.45	-47.92
O=C([O-])C(O)CNS(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017058734	0	25	-1.0	-46.52	264.10	-0.89	-47.41
O=C([O-])C(O)C[N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017058734	1	24	-2.0	-108.85	263.20	-1.24	-110.09
COC1=CC(C#N)=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058735	0	31	-1.0	-45.26	287.73	-0.05	-45.31
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058736	0	32	-1.0	-47.06	317.98	0.89	-46.17
O=C([O-])C(O)CNS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017058737	0	29	-1.0	-44.94	279.81	-2.72	-47.66
CS(=O)(=O)CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058738	0	35	-1.0	-56.77	331.50	-2.07	-58.84
CC(=O)NC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1F	REAL300017058739	0	33	-1.0	-51.95	308.50	-1.28	-53.23
CC(=O)N1CCCC2=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C21	REAL300017058740	0	40	-1.0	-58.79	338.09	1.31	-57.48
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058741	0	32	-1.0	-43.31	299.90	1.61	-41.70
CCN(CC)S(=O)(=O)C1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058742	0	43	-1.0	-49.19	383.27	-0.56	-49.75
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058743	0	36	-1.0	-53.76	327.44	-2.92	-56.68
CC(=O)N1CCC2=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C2CC1	REAL300017058744	0	43	-1.0	-54.50	359.39	1.70	-52.80
COC(=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C(F)(F)F	REAL300017058745	0	35	-1.0	-45.38	331.42	1.19	-44.19
CC(C)C1=CC=C(Cl)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058746	0	35	-1.0	-46.75	308.12	1.70	-45.05
O=C([O-])C(O)CNS(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017058747	0	29	-1.0	-45.64	272.45	0.61	-45.03
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017058748	0	29	-1.0	-44.63	287.87	1.82	-42.81
COCCNC(=O)C1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058749	0	40	-1.0	-51.67	358.01	-2.08	-53.75
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058750	0	39	-1.0	-48.71	343.27	1.12	-47.59
CCOC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1C	REAL300017058751	0	38	-1.0	-44.96	339.17	1.83	-43.13
CCOC(=O)CC1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058752	0	38	-1.0	-49.74	345.28	2.09	-47.65
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1OC	REAL300017058753	0	37	-1.0	-49.10	341.93	-0.49	-49.59
CCOC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C(F)C=C1C	REAL300017058754	0	38	-1.0	-46.21	337.11	1.60	-44.61
O=C([O-])C(O)CNS(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017058755	0	32	-1.0	-46.58	308.22	1.74	-44.84
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058756	0	35	-1.0	-48.57	321.09	1.05	-47.52
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017058757	0	36	-1.0	-48.28	320.68	3.14	-45.14
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058758	0	40	-1.0	-49.44	365.37	-2.48	-51.92
O=C([O-])C(O)CNS(=O)(=O)CC1=CC=CC=C1Br	REAL300017058759	0	29	-1.0	-46.24	287.01	1.01	-45.23
CCOC(=O)C(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CN1C	REAL300017058760	0	38	-1.0	-46.93	348.50	0.92	-46.01
O=C([O-])C(O)CNS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017058761	0	30	-1.0	-48.08	293.99	0.60	-47.48
CC1=NC(S(=O)(=O)NCC(O)C(=O)[O-])=C(Br)N1C	REAL300017058762	0	29	-1.0	-51.22	286.62	-0.70	-51.92
CC1=NC(S(=O)(=O)[N-]CC(O)C(=O)[O-])=C(Br)N1C	REAL300017058762	1	28	-2.0	-119.51	284.84	-1.21	-120.72
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058763	0	39	-1.0	-52.06	338.62	0.56	-51.50
COC(=O)C1=CC(Br)=C(S(=O)(=O)[N-]CC(O)C(=O)[O-])S1	REAL300017058764	0	28	-2.0	-102.73	312.42	-0.32	-103.05
COC(=O)C1=CC(Br)=C(S(=O)(=O)NCC(O)C(=O)[O-])S1	REAL300017058764	1	29	-1.0	-42.42	310.34	-0.09	-42.51
COC(=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(F)=C1	REAL300017058765	0	32	-1.0	-49.44	299.44	0.14	-49.30
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058766	0	37	-1.0	-50.30	336.88	-0.91	-51.21
CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C(=O)OC(C)C	REAL300017058767	0	41	-1.0	-47.47	359.40	2.55	-44.92
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058768	0	38	-1.0	-51.86	349.89	-1.06	-52.92
COCCOC1=C(Cl)C=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Cl	REAL300017058769	0	37	-1.0	-44.67	367.43	0.45	-44.22
COC(=O)C1(CS(=O)(=O)NCC(O)C(=O)[O-])CCCC1	REAL300017058770	0	38	-1.0	-49.17	320.45	0.89	-48.28
COCC1=CC(Cl)=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058771	0	33	-1.0	-45.24	318.27	-0.05	-45.29
COC(=O)CC1=CC(Br)=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058772	0	35	-1.0	-47.00	334.82	2.15	-44.85
CC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1C(F)(F)F	REAL300017058773	0	32	-1.0	-43.09	300.90	1.24	-41.85
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017058774	0	37	-1.0	-44.66	351.88	3.09	-41.57
COC(=O)CC1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058775	0	35	-1.0	-49.98	323.43	1.16	-48.82
O=C([O-])C(O)CNS(=O)(=O)CCC1=CC=CC=C1Br	REAL300017058776	0	32	-1.0	-47.47	307.91	1.67	-45.80
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017058777	0	26	-1.0	-44.22	278.80	-0.08	-44.30
CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1I	REAL300017058778	0	29	-1.0	-45.34	291.83	1.36	-43.98
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058779	0	39	-1.0	-50.71	356.32	0.09	-50.62
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058780	0	42	-1.0	-50.57	378.18	1.02	-49.55
COC(=O)C1(CS(=O)(=O)NCC(O)C(=O)[O-])CCCCC1	REAL300017058781	0	41	-1.0	-49.49	332.41	1.21	-48.28
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058782	0	34	-1.0	-50.78	316.71	0.72	-50.06
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C2	REAL300017058783	0	39	-1.0	-50.97	346.05	3.56	-47.41
O=C([O-])C(O)CNS(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017058784	0	29	-1.0	-49.17	301.53	1.44	-47.73
O=C([O-])C(O)CNS(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017058785	0	29	-1.0	-50.02	292.40	1.04	-48.98
COC1=CC=C(Br)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1F	REAL300017058786	0	30	-1.0	-50.49	295.43	-0.05	-50.54
COC1=CC=C(Br)C(S(=O)(=O)[N-]CC(O)C(=O)[O-])=C1F	REAL300017058786	1	29	-2.0	-117.92	293.18	-0.44	-118.36
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058787	0	36	-1.0	-47.07	320.80	2.03	-45.04
O=C([O-])C(O)CNS(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017058788	0	30	-1.0	-46.30	292.38	1.33	-44.97
O=C([O-])C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C(F)C(F)=C1F	REAL300017058789	0	28	-2.0	-89.17	283.87	0.12	-89.05
O=C([O-])C1=CC(S(=O)(=O)[N-]CC(O)C(=O)[O-])=C(F)C(F)=C1F	REAL300017058789	1	27	-3.0	-165.20	288.84	0.02	-165.18
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1OC	REAL300017058790	0	39	-2.0	-98.39	354.47	0.88	-97.51
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058791	0	32	-2.0	-94.74	295.36	0.12	-94.62
O=C([O-])C1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1F	REAL300017058792	0	28	-2.0	-114.64	271.03	-0.00	-114.64
O=C([O-])C(O)CNS(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017058793	0	35	-1.0	-51.45	308.35	0.44	-51.01
O=C([O-])C(O)CNS(=O)(=O)C1=CSC=C1C(F)F	REAL300017058794	0	26	-1.0	-44.39	260.84	-0.08	-44.47
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058795	0	42	-1.0	-45.63	361.01	2.49	-43.14
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C21	REAL300017058796	0	46	-1.0	-52.69	371.98	2.14	-50.55
COC(=O)C1=CN(C)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058797	0	33	-1.0	-53.55	301.40	-0.29	-53.84
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C21	REAL300017058798	0	40	-1.0	-46.10	342.03	-0.20	-46.30
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017058799	0	41	-1.0	-62.75	356.91	2.38	-60.37
CCC(=O)N1CCC2=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C21	REAL300017058800	0	40	-1.0	-62.44	347.05	1.66	-60.78
CSC1=CC=C(OC2=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C2)C=C1	REAL300017058801	0	41	-1.0	-45.31	375.37	3.58	-41.73
O=C([O-])C(O)CNS(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017058802	0	36	-1.0	-44.58	305.66	0.07	-44.51
O=C([O-])C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017058803	0	30	-3.0	-172.79	303.33	0.85	-171.94
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058804	0	32	-2.0	-111.76	296.09	-0.72	-112.48
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058805	0	28	-3.0	-173.91	273.09	-1.10	-175.01
O=C([O-])C1=CC=C(O)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058805	1	29	-2.0	-103.63	284.02	-1.98	-105.61
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058806	0	31	-2.0	-106.66	293.91	1.23	-105.43
O=C([O-])C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C(Cl)O1	REAL300017058807	0	25	-2.0	-90.84	266.41	-1.12	-91.96
O=C([O-])C(O)CNS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017058808	0	32	-1.0	-46.17	313.32	0.63	-45.54
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017058809	0	32	-1.0	-47.67	297.19	-3.05	-50.72
O=C([O-])C(O)C[N-]S(=O)(=O)C1=C(Br)C=CO1	REAL300017058810	0	22	-2.0	-108.76	245.99	-2.00	-110.76
O=C([O-])C(O)CNS(=O)(=O)C1=C(Br)C=CO1	REAL300017058810	1	23	-1.0	-44.92	246.37	-1.61	-46.53
COC1=C(F)C=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1F	REAL300017058811	0	30	-1.0	-43.76	292.34	-0.73	-44.49
COC1=CC(F)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1F	REAL300017058812	0	30	-1.0	-45.61	280.18	-1.14	-46.75
CCCCCOC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C(C)C	REAL300017058813	0	51	-1.0	-45.14	420.93	4.34	-40.80
COC1=CC(C(C)C)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C	REAL300017058814	0	42	-1.0	-46.55	349.69	1.85	-44.70
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058815	0	36	-1.0	-45.22	308.52	1.00	-44.22
CCOCCOC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C(C)C	REAL300017058816	0	49	-1.0	-48.19	411.91	2.19	-46.00
CC1CC2=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C2O1	REAL300017058817	0	34	-1.0	-48.10	289.41	0.12	-47.98
CC(C)(C)C1=NC=C(S(=O)(=O)NCC(O)C(=O)[O-])S1	REAL300017058818	0	34	-1.0	-44.27	315.14	-0.61	-44.88
N#CC1(C2=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C2)CC1	REAL300017058819	0	34	-1.0	-48.25	314.71	1.93	-46.32
COC1=C(F)C=CC(F)=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058820	0	30	-1.0	-46.40	284.99	0.35	-46.05
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-]CC(O)C(=O)[O-]	REAL300017058820	1	29	-2.0	-114.85	280.65	0.00	-114.85
CC1=C(Br)C(S(=O)(=O)NCC(O)C(=O)[O-])=C(C)S1	REAL300017058821	0	29	-1.0	-45.17	291.14	1.11	-44.06
CC1=CC(Cl)=C(S(=O)(=O)NCC(O)C(=O)[O-])C(Br)=C1	REAL300017058822	0	29	-1.0	-45.88	291.94	1.72	-44.16
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C21	REAL300017058823	0	43	-1.0	-56.15	355.98	1.80	-54.35
O=C([O-])C(O)CNS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017058824	0	32	-1.0	-47.48	300.15	0.35	-47.13
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C21	REAL300017058825	0	40	-1.0	-55.95	345.79	1.36	-54.59
CN1N=C(Br)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058826	0	26	-1.0	-43.57	268.44	-2.16	-45.73
O=C([O-])C(O)CNS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017058827	0	28	-1.0	-43.25	280.37	-1.09	-44.34
CC1=NN2C=CC=NC2=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058828	0	31	-1.0	-54.83	287.16	-0.67	-55.50
O=C([O-])C(O)CNS(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017058829	0	30	-1.0	-49.49	294.45	-0.03	-49.52
O=C([O-])C(O)CNS(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017058830	0	29	-1.0	-47.63	285.32	1.15	-46.48
O=C([O-])C(O)CNS(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017058831	0	30	-1.0	-47.19	294.38	-0.04	-47.23
O=C([O-])C(O)CNS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017058832	0	29	-1.0	-55.90	291.14	-0.57	-56.47
CC1=CC(C)=C(S(=O)(=O)NCC(O)C(=O)[O-])C(C)=C1F	REAL300017058833	0	35	-1.0	-45.02	294.60	1.75	-43.27
COC1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1OC	REAL300017058834	0	34	-1.0	-49.85	293.87	-0.48	-50.33
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017058835	0	35	-1.0	-56.75	314.81	-3.06	-59.81
N#CC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1Br	REAL300017058836	0	27	-1.0	-46.11	286.99	0.62	-45.49
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(CCCNC(=O)C(F)(F)F)C=C1	REAL300017058837	0	42	-1.0	-49.17	390.83	0.69	-48.48
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(CCC[N-]C(=O)C(F)(F)F)C=C1	REAL300017058837	1	41	-2.0	-84.76	387.86	-0.89	-85.65
COC1=CC=C(F)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1OC	REAL300017058838	0	34	-1.0	-49.69	305.90	0.04	-49.65
COC(=O)C1=C(Br)OC(S(=O)(=O)[N-]CC(O)C(=O)[O-])=C1	REAL300017058839	0	28	-2.0	-101.82	302.86	-1.28	-103.10
COC(=O)C1=C(Br)OC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058839	1	29	-1.0	-45.81	304.86	-0.90	-46.71
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(I)S1	REAL300017058840	0	23	-1.0	-43.94	266.38	-0.08	-44.02
CN1C=C(S(=O)(=O)NCC(O)C(=O)[O-])C(C2CCCC2)=N1	REAL300017058841	0	39	-1.0	-48.33	320.57	0.00	-48.33
N#CC1=C(S(=O)(=O)NCC(O)C(=O)[O-])C2=CC=CC=C2S1	REAL300017058842	0	30	-1.0	-50.47	297.08	1.65	-48.82
O=C([O-])C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1OC(F)(F)F	REAL300017058843	0	32	-2.0	-105.89	318.72	0.83	-105.06
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017058844	0	30	-1.0	-48.03	285.48	-0.69	-48.72
O=C([O-])C(O)CNS(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017058845	0	30	-1.0	-52.87	294.38	-0.02	-52.89
O=C([O-])C(O)CNS(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017058846	0	29	-1.0	-48.95	275.90	-1.05	-50.00
O=C([O-])C(O)C[N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017058846	1	28	-2.0	-119.23	273.66	-1.46	-120.69
CN1N=NC2=C(S(=O)(=O)NCC(O)C(=O)[O-])C=CC=C21	REAL300017058847	0	31	-1.0	-60.90	284.80	-1.86	-62.76
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017058848	0	26	-2.0	-96.79	277.69	-0.62	-97.41
CC1=CC(C)=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1Br	REAL300017058849	0	32	-1.0	-45.91	300.43	1.81	-44.10
O=C([O-])C(O)CNS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017058850	0	32	-1.0	-43.81	314.44	0.86	-42.95
O=C([O-])C(O)CNS(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017058851	0	29	-1.0	-45.32	269.22	-0.39	-45.71
CN1C=C(S(=O)(=O)NCC(O)C(=O)[O-])C(C2CCC2)=N1	REAL300017058852	0	36	-1.0	-47.03	300.87	-0.57	-47.60
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058853	0	44	-1.0	-46.36	360.38	3.74	-42.62
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017058854	0	32	-1.0	-43.44	317.69	1.60	-41.84
O=C([O-])C(O)CNS(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017058855	0	36	-1.0	-46.15	320.44	0.36	-45.79
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017058856	0	37	-1.0	-47.09	334.79	2.51	-44.58
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058857	0	39	-1.0	-51.18	336.27	-1.87	-53.05
COC1=C(S(=O)(=O)NCC(O)C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017058858	0	35	-1.0	-58.10	311.90	0.94	-57.16
COC(=O)C1=NN(C)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058859	0	32	-1.0	-48.00	302.76	-1.94	-49.94
O=C([O-])C(O)CNS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017058860	0	30	-1.0	-43.54	302.91	1.07	-42.47
COC(=O)C1=CC2=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C2C=C1	REAL300017058861	0	38	-1.0	-48.25	347.15	2.63	-45.62
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC(C(F)(F)CC(F)(F)F)=C1	REAL300017058862	0	35	-1.0	-46.52	335.49	2.32	-44.20
CC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CN=C1C(F)(F)F	REAL300017058863	0	31	-1.0	-43.04	297.15	-0.46	-43.50
O=C([O-])C(O)CNS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017058864	0	29	-1.0	-42.21	291.61	0.79	-41.42
O=C([O-])C(O)CNS(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017058865	0	26	-1.0	-44.17	267.38	0.24	-43.93
O=C([O-])C(O)CNS(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017058866	0	26	-1.0	-42.10	278.23	-0.18	-42.28
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017058867	0	29	-1.0	-43.83	298.38	1.14	-42.69
CCCC(=O)C1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058868	0	37	-1.0	-49.93	331.05	1.76	-48.17
O=C([O-])C(O)CNS(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017058869	0	37	-1.0	-45.98	316.10	2.76	-43.22
CC1(C)OC(=O)C2=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C21	REAL300017058870	0	36	-1.0	-49.15	326.47	1.41	-47.74
O=C([O-])C(O)CNS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017058871	0	32	-1.0	-44.49	308.89	0.77	-43.72
N#CC1=CC=C(OC(F)F)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058872	0	31	-1.0	-43.55	297.25	0.23	-43.32
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058873	0	36	-1.0	-44.79	342.42	0.50	-44.29
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017058874	0	35	-1.0	-54.87	320.62	-0.31	-55.18
O=C([O-])C(O)CNS(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017058875	0	26	-1.0	-44.70	265.74	0.11	-44.59
O=C([O-])C(O)CNS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017058876	0	29	-1.0	-44.97	277.54	1.36	-43.61
COC(=O)C1=C(C)SC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058877	0	32	-1.0	-44.42	312.65	0.07	-44.35
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017058878	0	33	-1.0	-47.87	293.96	1.59	-46.28
O=C([O-])C(O)CNS(=O)(=O)C1=CC2=C(Br)C=NC=C2S1	REAL300017058879	0	28	-1.0	-43.12	300.85	-0.06	-43.18
O=C([O-])C(O)CNS(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017058880	0	36	-1.0	-44.36	312.21	0.14	-44.22
CNC(=O)NC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058881	0	35	-1.0	-50.94	317.45	-2.76	-53.70
CS(=O)(=O)C1=CSC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058882	0	29	-1.0	-52.83	300.16	-3.78	-56.61
COC1=CC(F)=C(F)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058883	0	30	-1.0	-42.90	279.45	-0.31	-43.21
CN1C=C(S(=O)(=O)NCC(O)C(=O)[O-])C(C2CCOCC2)=N1	REAL300017058884	0	40	-1.0	-47.38	344.72	-1.15	-48.53
CC(F)(F)C1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058885	0	32	-1.0	-45.21	299.69	1.26	-43.95
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017058886	0	30	-1.0	-46.47	285.73	-0.70	-47.17
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C(Cl)=C1	REAL300017058887	0	33	-1.0	-44.95	335.81	-0.35	-45.30
O=C([O-])C(O)CNS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017058888	0	41	-1.0	-45.14	341.74	2.40	-42.74
CC1=CC(C)=C(S(=O)(=O)NCC(O)C(=O)[O-])C2=NC=CC=C12	REAL300017058889	0	37	-1.0	-54.35	317.92	2.08	-52.27
O=C([O-])C(O)CNS(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017058890	0	34	-1.0	-46.16	299.85	-0.27	-46.43
CCOCC1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058891	0	36	-1.0	-46.07	323.39	0.41	-45.66
O=C([O-])C(O)CNS(=O)(=O)C1=CC2=C(Br)C=CC=C2S1	REAL300017058892	0	29	-1.0	-45.99	305.75	1.73	-44.26
O=C([O-])C1=C(F)C=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1F	REAL300017058893	0	28	-2.0	-115.03	275.59	0.04	-114.99
O=C([O-])C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC(F)=C1F	REAL300017058894	0	28	-2.0	-101.83	285.75	0.37	-101.46
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058895	0	36	-1.0	-46.52	326.16	0.91	-45.61
O=C([O-])C(O)CNS(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017058896	0	39	-1.0	-47.21	332.86	0.67	-46.54
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017058897	0	37	-1.0	-45.22	335.16	2.57	-42.65
CC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC(C)=C1Br	REAL300017058898	0	32	-1.0	-43.51	304.17	1.47	-42.04
O=C([O-])C(O)CNS(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017058899	0	30	-1.0	-46.24	296.39	1.42	-44.82
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)NCC(O)C(=O)[O-])=C2	REAL300017058900	0	32	-1.0	-45.34	331.56	0.94	-44.40
O=C([O-])C(O)C[N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017058901	0	25	-2.0	-110.09	274.03	0.23	-109.86
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017058902	0	28	-1.0	-49.30	280.10	-1.33	-50.63
O=C([O-])C(O)C[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017058902	1	27	-2.0	-105.02	285.24	-1.38	-106.40
O=C([O-])C(O)CNS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017058903	0	31	-1.0	-51.94	302.69	0.90	-51.04
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017058904	0	31	-1.0	-49.90	299.62	0.72	-49.18
CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C2=CC=CC=C12	REAL300017058905	0	35	-1.0	-48.52	305.21	2.61	-45.91
COC1=CC=C(Br)C(F)=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058906	0	30	-1.0	-50.63	298.33	0.73	-49.90
COC1=CC=C(Br)C(F)=C1S(=O)(=O)[N-]CC(O)C(=O)[O-]	REAL300017058906	1	29	-2.0	-119.47	296.08	0.33	-119.14
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017058907	0	33	-1.0	-48.73	304.18	0.10	-48.63
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C21	REAL300017058908	0	40	-1.0	-47.11	350.81	1.24	-45.87
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017058909	0	26	-1.0	-47.66	266.53	0.03	-47.63
O=C([O-])C(O)C[N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017058909	1	25	-2.0	-106.15	271.76	-0.05	-106.20
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)NCC(O)C(=O)[O-])O1	REAL300017058910	0	32	-1.0	-55.75	309.88	-3.98	-59.73
CN1C=C(S(=O)(=O)NCC(O)C(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300017058911	0	36	-1.0	-46.99	313.55	0.64	-46.35
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017058912	0	32	-1.0	-48.90	314.91	-2.67	-51.57
O=C([O-])C(O)CNS(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017058913	0	30	-1.0	-44.57	299.67	1.52	-43.05
O=C([O-])C(O)CNS(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017058914	0	30	-1.0	-45.71	299.42	1.53	-44.18
COC(=O)C1CCCCN1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058915	0	37	-1.0	-48.39	308.47	0.39	-48.00
CC1(C)CCC(C)(C)C2=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C21	REAL300017058916	0	48	-1.0	-45.73	376.05	3.90	-41.83
N#CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017058917	0	29	-1.0	-46.32	291.92	0.53	-45.79
COC1=CC=C(C=C(C)S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058918	0	37	-1.0	-46.30	319.56	0.60	-45.70
COC(=O)C=CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058919	0	36	-1.0	-47.66	332.91	1.62	-46.04
CCOC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=NN1	REAL300017058920	0	32	-1.0	-46.52	304.69	-2.42	-48.94
CCOC(=O)C1=N[N-]C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058920	1	31	-2.0	-93.41	300.99	-2.56	-95.97
CCOC(=O)C1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=N[N-]1	REAL300017058920	1	31	-2.0	-93.34	301.04	-2.56	-95.90
COC1=CSC(S(=O)(=O)NCC(O)C(=O)[O-])=C1OC	REAL300017058921	0	31	-1.0	-45.86	295.25	-2.41	-48.27
CN(CCC1=CC=CC=C1)S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058922	0	37	-1.0	-45.41	326.50	1.63	-43.78
O=C([O-])C(O)CNC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1	REAL300017058923	0	37	-1.0	-48.30	322.68	6.43	-41.87
O=C([O-])C(O)CNC(=O)N1CCC(CC2=CC=CC=C2)CC1	REAL300017058924	0	43	-1.0	-47.54	342.57	5.82	-41.72
CC(C)(C)OC(=O)N1CCN(C(=O)NCC(O)C(=O)[O-])CC1	REAL300017058925	0	44	-1.0	-47.44	347.00	2.44	-45.00
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)NCC(O)C(=O)[O-]	REAL300017058926	0	45	-1.0	-49.57	361.09	2.88	-46.69
COC1=C(Br)C=CC(F)=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058927	0	30	-1.0	-45.91	297.11	0.89	-45.02
COC1=C(Br)C=CC(F)=C1S(=O)(=O)[N-]CC(O)C(=O)[O-]	REAL300017058927	1	29	-2.0	-114.17	294.86	0.56	-113.61
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017058928	0	30	-1.0	-46.77	294.92	0.52	-46.25
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017058929	0	30	-1.0	-48.44	291.96	-0.63	-49.07
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017058930	0	29	-1.0	-46.59	275.76	1.28	-45.31
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017058931	0	35	-1.0	-45.03	325.34	0.21	-44.82
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017058932	0	23	-1.0	-41.11	271.54	-0.18	-41.29
O=C([O-])C(O)C[N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017058932	1	22	-2.0	-100.14	269.30	-0.57	-100.71
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058933	0	39	-1.0	-48.90	337.50	2.14	-46.76
CC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC2=C1N(C)C(=O)C2(C)C	REAL300017058934	0	43	-1.0	-46.74	364.90	1.62	-45.12
O=C([O-])C(O)CNS(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017058935	0	29	-1.0	-47.23	302.73	1.14	-46.09
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017058936	0	31	-1.0	-46.92	297.69	0.36	-46.56
O=C([O-])C(O)CNS(=O)(=O)C1=C(I)C=CS1	REAL300017058937	0	23	-1.0	-44.17	260.58	-0.39	-44.56
O=C([O-])C(O)C[N-]S(=O)(=O)C1=C(I)C=CS1	REAL300017058937	1	22	-2.0	-107.60	262.73	-0.62	-108.22
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017058938	0	37	-1.0	-49.02	336.89	2.64	-46.38
CC(F)(F)C1=CC=CC=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058939	0	32	-1.0	-50.18	283.34	1.74	-48.44
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017058940	0	31	-1.0	-50.69	301.11	-1.69	-52.38
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017058941	0	27	-1.0	-48.09	281.63	-1.41	-49.50
C=C(C)COC1=CC=CC(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058942	0	37	-1.0	-46.10	330.15	1.35	-44.75
CCN1C=C(S(=O)(=O)NCC(O)C(=O)[O-])C(C2CC2)=N1	REAL300017058943	0	36	-1.0	-47.88	311.39	-0.03	-47.91
CC1=C(S(=O)(=O)NCC(O)C(=O)[O-])C2=NSN=C2C=C1	REAL300017058944	0	30	-1.0	-52.89	284.24	-0.89	-53.78
O=C([O-])C(O)CNS(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017058945	0	32	-1.0	-45.15	309.11	2.50	-42.65
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017058946	0	36	-1.0	-45.11	337.39	3.66	-41.45
CCC1=CC(S(=O)(=O)NCC(O)C(=O)[O-])=CC=C1Br	REAL300017058947	0	32	-1.0	-43.27	305.52	1.59	-41.68
CC1=NN(C2CCCC2)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058948	0	39	-1.0	-44.52	333.23	0.91	-43.61
COCCC1=CC=C(OC)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058949	0	40	-1.0	-47.73	343.32	0.06	-47.67
O=C([O-])C(O)CNS(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017058950	0	32	-1.0	-48.95	293.58	2.03	-46.92
CN1N=C2CCOCC2=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058951	0	34	-1.0	-46.11	296.88	-2.59	-48.70
O=C([O-])C(O)CNS(=O)(=O)C1=CC(Br)=C2OCCOC2=C1	REAL300017058952	0	32	-1.0	-46.12	311.31	-0.45	-46.57
CC(=O)OCC1CCN(S(=O)(=O)NCC(O)C(=O)[O-])CC1	REAL300017058953	0	40	-1.0	-47.63	341.58	0.49	-47.14
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058954	0	40	-1.0	-51.54	356.08	0.39	-51.15
O=C([O-])C(O)CNS(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017058955	0	36	-1.0	-44.70	308.73	-2.48	-47.18
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017058956	0	41	-1.0	-45.12	348.36	0.10	-45.02
COC1=NC=C(Cl)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058957	0	29	-1.0	-43.84	281.56	-2.58	-46.42
O=C([O-])C(O)CNS(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017058958	0	25	-1.0	-44.11	273.80	-2.30	-46.41
O=C([O-])C(O)CNS(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017058959	0	30	-1.0	-44.39	309.10	1.84	-42.55
COC(=O)C1=NC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1C	REAL300017058960	0	34	-1.0	-44.90	313.01	-0.91	-45.81
N#CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058961	0	29	-1.0	-50.22	284.37	1.60	-48.62
O=C([O-])C(O)CNS(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017058962	0	33	-1.0	-46.34	301.47	0.99	-45.35
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017058963	0	33	-1.0	-45.25	306.32	1.92	-43.33
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C1	REAL300017058964	0	40	-1.0	-46.03	355.03	3.29	-42.74
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017058965	0	33	-1.0	-47.09	307.75	1.96	-45.13
O=C([O-])C(O)CNS(=O)(=O)C1=CNC2=CC(Cl)=CC=C21	REAL300017058966	0	30	-1.0	-49.38	289.87	-0.13	-49.51
O=C([O-])C(O)CNS(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017058967	0	29	-1.0	-48.38	276.67	0.35	-48.03
CN(C1CCS(=O)(=O)C1)S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058968	0	34	-1.0	-52.12	304.73	-4.46	-56.58
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017058969	0	35	-2.0	-101.46	320.37	2.17	-99.29
O=C([O-])C(O)CNS(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017058970	0	33	-1.0	-48.68	302.02	2.11	-46.57
CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(Cl)=C1Cl	REAL300017058971	0	29	-1.0	-48.39	281.85	0.84	-47.55
O=C([O-])C(O)CNS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017058972	0	30	-1.0	-44.36	290.71	-0.73	-45.09
O=C([O-])C(O)CNS(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017058973	0	33	-1.0	-48.07	310.20	0.61	-47.46
O=C([O-])C(O)C[N-]S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017058973	1	32	-2.0	-111.51	312.17	0.40	-111.11
CC(C)C1=CC=C(COC2=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C2)C=C1	REAL300017058974	0	49	-1.0	-45.60	417.95	4.93	-40.67
COC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C(C(F)F)=C1	REAL300017058975	0	33	-1.0	-45.29	298.10	0.37	-44.92
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)NCC(O)C(=O)[O-]	REAL300017058976	0	32	-1.0	-43.21	303.70	-2.12	-45.33
CC1=CC=C(S(=O)(=O)NCC(O)C(=O)[O-])C2=NC=CC=C12	REAL300017058977	0	34	-1.0	-53.45	296.18	1.38	-52.07
CC(C)(C)OC(=O)NC1CN(C(=O)NCC(O)C(=O)[O-])C1	REAL300017058978	0	41	-1.0	-49.44	340.99	-0.37	-49.81
O=C([O-])C(O)CNS(=O)(=O)N1CC=C(Br)CC1	REAL300017058979	0	29	-1.0	-43.61	277.68	-0.54	-44.15
CCC1=C(S(=O)(=O)NCC(O)C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017058980	0	31	-2.0	-101.69	299.27	0.20	-101.49
CC1=CC=C(OC(C)C)C(S(=O)(=O)NCC(O)C(=O)[O-])=C1	REAL300017058981	0	39	-1.0	-47.39	323.58	1.61	-45.78
O=C([O-])C(O)CNS(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21	REAL300017058982	0	33	-1.0	-49.84	312.11	0.36	-49.48
CC(C)C(NS(=O)(=O)C1=CN(C)N=C1)C(C)(C)C(=O)[O-]	REAL300017058983	0	40	-1.0	-45.56	313.90	2.66	-42.90
CCN1C=C(S(=O)(=O)NC(C(C)C)C(C)(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017058984	0	46	-2.0	-99.14	366.66	6.38	-92.76
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC(C(C)C)C(C)(C)C(=O)[O-]	REAL300017058985	0	51	-2.0	-116.82	384.73	7.93	-108.89
CC(C)C(NS(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCCC2)C(C)(C)C(=O)[O-]	REAL300017058986	0	52	-2.0	-118.65	390.65	8.37	-110.28
CC(C)C(NS(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCC2)C(C)(C)C(=O)[O-]	REAL300017058987	0	49	-2.0	-120.34	378.24	7.78	-112.56
CC1=CC=C(S(=O)(=O)NC(C(C)C)C(C)(C)C(=O)[O-])C=C1	REAL300017058988	0	43	-1.0	-46.16	332.81	5.92	-40.24
CC(C)C(NS(=O)(=O)C1=CC(F)=CC(Cl)=C1)C(C)(C)C(=O)[O-]	REAL300017058989	0	40	-1.0	-44.34	333.76	5.72	-38.62
CC(C)C(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Cl)C(C)(C)C(=O)[O-]	REAL300017058990	0	42	-2.0	-93.80	339.45	5.79	-88.01
CC(C)C(NS(=O)(=O)C1=CC=C(Cl)C(C(=O)[O-])=C1)C(C)(C)C(=O)[O-]	REAL300017058991	0	42	-2.0	-116.23	353.03	6.30	-109.93
CC(C)C(NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1)C(C)(C)C(=O)[O-]	REAL300017058992	0	42	-2.0	-97.31	339.87	5.96	-91.35
CC1=CC=C(S(=O)(=O)NC(C(C)C)C(C)(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017058993	0	45	-2.0	-121.78	357.18	6.39	-115.39
CC(C)C(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C(C)(C)C(=O)[O-]	REAL300017058994	0	42	-2.0	-103.35	339.66	5.78	-97.57
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC(C(C)C)C(C)(C)C(=O)[O-])=C1C	REAL300017058995	0	48	-2.0	-117.18	363.68	7.04	-110.14
CC(C)C(NS(=O)(=O)C1=CC=C(CC(=O)[O-])S1)C(C)(C)C(=O)[O-]	REAL300017058996	0	42	-2.0	-101.11	351.98	5.58	-95.53
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC(C(C)C)C(C)(C)C(=O)[O-]	REAL300017058997	0	45	-2.0	-115.10	349.76	6.62	-108.48
CC(C)C(NS(=O)(=O)C1=CC(C(=O)[O-])=CS1)C(C)(C)C(=O)[O-]	REAL300017058998	0	39	-2.0	-94.39	330.59	4.72	-89.67
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC(C(C)C)C(C)(C)C(=O)[O-]	REAL300017058999	0	48	-2.0	-102.70	367.42	7.32	-95.38
CC(C)C(NS(=O)(=O)C1=CN(C)C(C(=O)[O-])=C1)C(C)(C)C(=O)[O-]	REAL300017059000	0	43	-2.0	-100.02	345.98	5.00	-95.02
CC1=CC=C(CS(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1F	REAL300017085782	0	38	-1.0	-51.86	333.79	5.61	-46.25
N#CCC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017085783	0	36	-1.0	-54.36	325.50	5.37	-48.99
COC(=O)C1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC(F)=C1F	REAL300017085784	0	38	-1.0	-51.87	349.17	4.92	-46.95
O=C([O-])CC1CC(NS(=O)(=O)C2=CC3=C4C(=C2)CC(=O)N4CCC3)C1	REAL300017085785	0	44	-1.0	-52.70	367.92	5.62	-47.08
O=C([O-])CC1CC(NS(=O)(=O)N2CCC3(CCCCC3)CC2)C1	REAL300017085786	0	50	-1.0	-46.37	370.63	5.85	-40.52
CC1=NC2=C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)C=CC=C2C=C1	REAL300017085787	0	40	-1.0	-55.47	336.02	5.98	-49.49
O=C([O-])CC1CC(NS(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])C1	REAL300017085788	0	40	-1.0	-62.02	347.78	6.05	-55.97
O=C([O-])CC1CC(NS(=O)(=O)C2=CN(C3CCOCC3)N=C2)C1	REAL300017085789	0	43	-1.0	-52.00	360.72	2.74	-49.26
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017085790	0	46	-1.0	-51.74	395.89	5.32	-46.42
CCCN1C=NC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017085791	0	38	-1.0	-53.69	330.10	5.00	-48.69
N#CC1=CC(F)=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1Br	REAL300017085792	0	33	-1.0	-47.70	329.56	5.13	-42.57
N#CC1=CC(F)=C(S(=O)(=O)[N-]C2CC(CC(=O)[O-])C2)C=C1Br	REAL300017085792	1	32	-2.0	-103.20	325.09	4.89	-98.31
N#CC1=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=CS1	REAL300017085793	0	30	-1.0	-53.08	294.44	3.55	-49.53
O=C([O-])CC1CC(NS(=O)(=O)CC2CCC(F)CC2)C1	REAL300017085794	0	41	-1.0	-49.00	331.07	5.34	-43.66
CC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1Cl	REAL300017085795	0	35	-1.0	-48.47	318.71	5.30	-43.17
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C3CCC(=O)C3=C2)C1	REAL300017085796	0	38	-1.0	-53.73	331.63	5.17	-48.56
CC1=CSC(C2=CC=C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)C=C2)=N1	REAL300017085797	0	41	-1.0	-51.16	369.48	5.66	-45.50
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1F	REAL300017085798	0	38	-1.0	-50.66	350.76	5.08	-45.58
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-]C2CC(CC(=O)[O-])C2)=C1F	REAL300017085798	1	37	-2.0	-117.46	354.24	5.11	-112.35
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017085799	0	41	-1.0	-52.06	356.14	5.23	-46.83
CC1=C(Br)C=CC=C1CS(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017085800	0	38	-1.0	-49.78	340.83	5.99	-43.79
O=C([O-])CC1CC(NS(=O)(=O)CC2=CC(F)=CC=C2Cl)C1	REAL300017085801	0	35	-1.0	-49.51	326.94	5.41	-44.10
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(Cl)=CC(Br)=C2)C1	REAL300017085802	0	32	-1.0	-46.81	321.58	5.32	-41.49
CC1=CC(C(N)=O)=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017085803	0	39	-1.0	-54.89	339.48	1.62	-53.27
CCCCCCCCOC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017085804	0	57	-1.0	-49.94	463.58	9.12	-40.82
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017085805	0	47	-1.0	-53.41	393.11	6.54	-46.87
CCC1CCN(S(=O)(=O)NC2CC(CC(=O)[O-])C2)CC1	REAL300017085806	0	43	-1.0	-47.71	340.37	4.67	-43.04
O=C([O-])CC1CC(NS(=O)(=O)CCC2=CC=C(F)C=C2)C1	REAL300017085807	0	38	-1.0	-50.00	335.27	5.75	-44.25
O=C([O-])CC1CC(NS(=O)(=O)CCC2=CC=CC=C2F)C1	REAL300017085808	0	38	-1.0	-51.24	334.42	5.72	-45.52
O=C([O-])CC1CC(NS(=O)(=O)CCC2=CC=CC=C2Cl)C1	REAL300017085809	0	38	-1.0	-50.22	341.52	6.05	-44.17
COC1=CC(F)=C(Br)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017085810	0	36	-1.0	-47.62	338.52	4.63	-42.99
COC1=CC2=C(C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1)C(=O)NCCC2	REAL300017085811	0	47	-1.0	-56.00	387.64	3.06	-52.94
CC(=O)N1CCC2=C(C=C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)S2)C1	REAL300017085812	0	43	-1.0	-57.13	373.77	4.60	-52.53
CC1=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)SC2=CC=C(C#N)C=C12	REAL300017085813	0	39	-1.0	-53.38	358.54	6.77	-46.61
COC1CCN(S(=O)(=O)NC2CC(CC(=O)[O-])C2)CC1	REAL300017085814	0	41	-1.0	-50.88	331.45	2.27	-48.61
O=C([O-])CC1CC(NS(=O)(=O)CC2=CC(F)=CC=C2Br)C1	REAL300017085815	0	35	-1.0	-49.24	330.17	5.52	-43.72
CCC(C)OC1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017085816	0	45	-1.0	-50.08	373.29	5.85	-44.23
CC(CC(F)(F)F)CS(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017085817	0	37	-1.0	-58.46	318.31	4.38	-54.08
O=C([O-])CC1CC(NS(=O)(=O)C2=C([N+](=O)[O-])C3=CC=CN=C3C=C2)C1	REAL300017085818	0	39	-1.0	-57.60	347.88	5.97	-51.63
CC1=COC(C2=CC=C(C)C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)=C2)=N1	REAL300017085819	0	44	-1.0	-51.19	375.98	4.17	-47.02
COC1=CC(F)=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017085820	0	36	-1.0	-49.54	317.95	4.05	-45.49
COC(=O)C1=C(C)C=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)O1	REAL300017085821	0	38	-1.0	-52.12	340.96	3.56	-48.56
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]C2CC(CC(=O)[O-])C2)O1	REAL300017085821	1	37	-2.0	-103.33	338.39	3.24	-100.09
CCC1=NC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CN1CC1CC1	REAL300017085822	0	45	-1.0	-54.25	381.44	6.20	-48.05
CC(=O)N1CC2=CC=C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)C=C2C1	REAL300017085823	0	43	-1.0	-54.66	368.54	4.75	-49.91
O=C([O-])CC1CC(NS(=O)(=O)C2=CN=C(C3CC3)S2)C1	REAL300017085824	0	35	-1.0	-50.12	323.00	3.70	-46.42
O=C([O-])CC1CC(NS(=O)(=O)C2=CN=C3NC=C(Br)C=C23)C1	REAL300017085825	0	35	-1.0	-60.30	333.44	3.97	-56.33
CCCOC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C(C)C	REAL300017085826	0	51	-1.0	-49.42	414.72	7.24	-42.18
CC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(C)=C1[N+](=O)[O-]	REAL300017085827	0	40	-1.0	-54.71	346.35	6.64	-48.07
CN1N=CC(C2CC2)=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017085828	0	39	-1.0	-50.75	326.72	3.92	-46.83
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=NN2CCC2=CC=CC=C2)C1	REAL300017085829	0	45	-1.0	-50.90	384.20	6.52	-44.38
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C(F)=C2)C1	REAL300017085830	0	46	-1.0	-51.45	400.73	7.55	-43.90
COC(CS(=O)(=O)NC1CC(CC(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300017085831	0	42	-1.0	-49.90	365.42	5.30	-44.60
O=C([O-])CC1CC(NS(=O)(=O)C2=CC3=C4C(=C2)CCN4C(=O)CC3)C1	REAL300017085832	0	44	-1.0	-53.25	367.61	5.63	-47.62
COC(=O)NC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1Cl	REAL300017085833	0	40	-1.0	-51.63	365.15	3.09	-48.54
COC(=O)C1=CC=CC2=C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)C=CC=C12	REAL300017085834	0	44	-1.0	-51.33	374.30	7.05	-44.28
COC(=O)NC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C	REAL300017085835	0	43	-1.0	-52.17	367.95	3.28	-48.89
O=C([O-])CC1CC(NS(=O)(=O)CC2(C(F)F)CCCC2)C1	REAL300017085836	0	41	-1.0	-47.18	331.45	5.48	-41.70
CCOC1(CS(=O)(=O)NC2CC(CC(=O)[O-])C2)CCOCC1	REAL300017085837	0	46	-1.0	-48.73	361.19	2.95	-45.78
CCOC(CS(=O)(=O)NC1CC(CC(=O)[O-])C1)C1CC1	REAL300017085838	0	42	-1.0	-50.72	347.78	4.69	-46.03
COC(=O)C1=CC(F)=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1F	REAL300017085839	0	38	-1.0	-50.77	340.43	4.64	-46.13
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-]C2CC(CC(=O)[O-])C2)=C1F	REAL300017085839	1	37	-2.0	-116.68	343.92	4.67	-112.01
CC(=O)N1CCC2=CC(S(=O)(=O)NC3CC(CC(=O)[O-])C3)=C(Cl)C=C21	REAL300017085840	0	43	-1.0	-60.68	375.98	5.81	-54.87
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017085841	0	35	-1.0	-49.09	323.84	2.86	-46.23
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC(SC3=CC=CC=C3)=C2)C1	REAL300017085842	0	43	-1.0	-50.27	383.87	8.29	-41.98
CC1=CC(Br)=C(F)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017085843	0	35	-1.0	-45.67	325.56	5.66	-40.01
CC1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1Br	REAL300017085844	0	35	-1.0	-50.92	317.88	5.50	-45.42
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017085845	0	38	-1.0	-59.91	340.46	5.21	-54.70
O=C([O-])CC1CC(NS(=O)(=O)C2=CN(C3CCOC3)N=C2)C1	REAL300017085846	0	40	-1.0	-50.48	341.59	1.94	-48.54
COC1=CC(Br)=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017085847	0	36	-1.0	-48.76	334.34	4.11	-44.65
COC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017085848	0	38	-1.0	-52.73	338.78	4.94	-47.79
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017085849	0	38	-1.0	-46.87	336.65	6.09	-40.78
COCCN1C=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=N1	REAL300017085850	0	39	-1.0	-52.37	343.29	1.81	-50.56
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017085851	0	45	-1.0	-50.54	369.96	5.55	-44.99
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(OCC(F)F)C=C2)C1	REAL300017085852	0	39	-1.0	-55.12	347.60	4.74	-50.38
CCCCCCCCN1N=C(C)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1C	REAL300017085853	0	59	-1.0	-52.70	469.85	8.73	-43.97
O=C([O-])CC1CC(NS(=O)(=O)CCC2=CC=C([N+](=O)[O-])C=C2)C1	REAL300017085854	0	40	-1.0	-53.66	357.07	6.36	-47.30
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(F)C(Br)=C2)C1	REAL300017085855	0	32	-1.0	-49.63	310.25	4.86	-44.77
O=C([O-])CC1CC(NS(=O)(=O)CC2=CC=C(F)C=C2F)C1	REAL300017085856	0	35	-1.0	-51.82	318.79	5.00	-46.82
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C3CCS(=O)(=O)C3=C2)C1	REAL300017085857	0	39	-1.0	-61.44	347.85	2.06	-59.38
CCN1C(=O)OC2=CC(S(=O)(=O)NC3CC(CC(=O)[O-])C3)=CC=C21	REAL300017085858	0	41	-1.0	-56.64	359.18	5.15	-51.49
CC1=C(Br)C=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017085859	0	35	-1.0	-49.12	316.00	5.59	-43.53
COCC1=CC=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017085860	0	39	-1.0	-49.68	329.62	4.33	-45.35
COC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1Br	REAL300017085861	0	36	-1.0	-49.51	333.16	4.16	-45.35
CS(=O)(=O)C1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C(Cl)S1	REAL300017085862	0	35	-1.0	-57.23	352.34	1.29	-55.94
O=C([O-])CC1CC(NS(=O)(=O)C2=CN(CC(F)(F)F)N=C2)C1	REAL300017085863	0	35	-1.0	-54.64	327.51	3.26	-51.38
CC1(C)CC2=CC(S(=O)(=O)NC3CC(CC(=O)[O-])C3)=CC=C2O1	REAL300017085864	0	43	-1.0	-49.44	360.98	5.44	-44.00
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1F	REAL300017085865	0	40	-1.0	-52.97	362.21	0.97	-52.00
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1F	REAL300017085866	0	43	-1.0	-52.06	383.67	1.86	-50.20
CCC(=O)NCC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1OC	REAL300017085867	0	49	-1.0	-54.90	414.17	3.36	-51.54
CCC1=CC=C(CS(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017085868	0	41	-1.0	-56.92	349.70	6.31	-50.61
COC1=CC=C(Br)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017085869	0	36	-1.0	-50.20	329.16	4.24	-45.96
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(OCC3CCOC3)C(F)=C2)C1	REAL300017085870	0	47	-1.0	-54.78	397.01	4.63	-50.15
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017085871	0	41	-1.0	-54.94	365.42	2.61	-52.33
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C3N=C(Cl)SC3=C2)C1	REAL300017085872	0	34	-1.0	-49.20	331.82	4.09	-45.11
CC(=O)C1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1Br	REAL300017085873	0	37	-1.0	-51.59	340.82	5.23	-46.36
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017085874	0	37	-1.0	-59.68	339.45	5.25	-54.43
N#CC1=CC(Br)=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017085875	0	33	-1.0	-48.38	325.67	5.19	-43.19
CCOC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1Br	REAL300017085876	0	39	-1.0	-49.27	355.02	5.09	-44.18
O=C([O-])CC1CC(NS(=O)(=O)CCNC(=O)OCC2=CC=CC=C2)C1	REAL300017085877	0	46	-1.0	-59.54	400.57	3.56	-55.98
O=C([O-])CC1CC(NS(=O)(=O)CC2=C(F)C=CC=C2F)C1	REAL300017085878	0	35	-1.0	-56.22	317.70	4.92	-51.30
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017085879	0	45	-1.0	-51.89	394.95	5.76	-46.13
CC1(C)CN(S(=O)(=O)NC2CC(CC(=O)[O-])C2)CCO1	REAL300017085880	0	41	-1.0	-50.22	329.28	2.33	-47.89
COC1=C(C)C=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C	REAL300017085881	0	42	-1.0	-50.67	354.53	4.99	-45.68
CC(C)CCOC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017085882	0	48	-1.0	-50.01	395.16	6.52	-43.49
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(OC3CCCC3)C=C2)C1	REAL300017085883	0	46	-1.0	-50.01	377.90	6.41	-43.60
CC(C)COC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017085884	0	45	-1.0	-50.10	376.20	5.91	-44.19
CCCOC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017085885	0	42	-1.0	-50.08	356.09	5.22	-44.86
COC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1Cl	REAL300017085886	0	36	-1.0	-51.85	328.77	4.05	-47.80
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(OC(F)F)C(Cl)=C2)C1	REAL300017085887	0	36	-1.0	-51.03	338.53	4.32	-46.71
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COC(=O)C1=CC=C(CS(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017085933	0	41	-1.0	-60.23	361.62	5.54	-54.69
COC(=O)C1CCN(S(=O)(=O)NC2CC(CC(=O)[O-])C2)CC1	REAL300017085934	0	43	-1.0	-51.54	355.96	4.04	-47.50
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COC(=O)C1=CC=CC(CS(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017085936	0	41	-1.0	-54.23	361.88	5.56	-48.67
CCOC(=O)C1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)O1	REAL300017085937	0	38	-1.0	-51.94	344.93	3.91	-48.03
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]C2CC(CC(=O)[O-])C2)O1	REAL300017085937	1	37	-2.0	-108.53	340.50	3.65	-104.88
COC(=O)CCOC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017085938	0	45	-1.0	-52.66	390.06	5.26	-47.40
COC1=CC(C)=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C	REAL300017085939	0	42	-1.0	-48.52	348.09	5.03	-43.49
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CCOC(=O)CCCS(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017085941	0	40	-1.0	-59.78	345.99	4.34	-55.44
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CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017085944	0	37	-1.0	-59.80	315.22	6.54	-53.26
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CC1=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C2=CC=CN=C2C=C1	REAL300017085948	0	40	-1.0	-52.71	329.09	5.39	-47.32
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CCOC(=O)C1=C(C)NN=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017085954	0	41	-1.0	-55.26	363.71	2.66	-52.60
CCN1C=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C([N+](=O)[O-])=N1	REAL300017085955	0	37	-1.0	-62.93	333.26	5.06	-57.87
CCN1C=C(S(=O)(=O)[N-]C2CC(CC(=O)[O-])C2)C([N+](=O)[O-])=N1	REAL300017085955	1	36	-2.0	-121.30	329.40	4.80	-116.50
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CS(=O)(=O)NC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(F)=C1	REAL300017085961	0	40	-1.0	-52.84	354.68	0.66	-52.18
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(F)=C1	REAL300017085961	1	39	-2.0	-97.02	351.40	0.75	-96.27
CCC(=O)C1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017085962	0	40	-1.0	-58.13	346.33	5.46	-52.67
CCOC(=O)N1CCN(S(=O)(=O)NC2CC(CC(=O)[O-])C2)CC1	REAL300017085963	0	45	-1.0	-52.33	368.84	2.96	-49.37
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CCOC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C2=CC=CC=C12	REAL300017085971	0	45	-1.0	-51.99	374.40	6.83	-45.16
CCOC1=CC=C(C)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017085972	0	42	-1.0	-51.33	345.42	5.61	-45.72
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CCOCCOC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017085977	0	46	-1.0	-52.40	390.07	4.65	-47.75
CCCCCOC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017085978	0	48	-1.0	-50.01	399.09	6.78	-43.23
O=C([O-])CC1CC(NS(=O)(=O)C2=C(Cl)C=CC=C2[N+](=O)[O-])C1	REAL300017085979	0	34	-1.0	-56.94	314.90	6.37	-50.57
O=C([O-])CC1CC([N-]S(=O)(=O)C2=C(Cl)C=CC=C2[N+](=O)[O-])C1	REAL300017085979	1	33	-2.0	-118.95	313.08	6.16	-112.79
COC(=O)C1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1F	REAL300017085980	0	38	-1.0	-51.78	342.58	4.87	-46.91
COC(=O)C1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C(Cl)C=C1Cl	REAL300017085981	0	38	-1.0	-48.70	363.59	5.82	-42.88
COC(=O)C1=CC=C(OC)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017085982	0	42	-1.0	-52.43	366.22	4.62	-47.81
COC(=O)CC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)S1	REAL300017085983	0	38	-1.0	-52.74	352.61	4.80	-47.94
COC(=O)C1=CSC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017085984	0	35	-1.0	-53.50	331.29	3.86	-49.64
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017085985	0	44	-1.0	-49.93	370.04	6.17	-43.76
COC(=O)C1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1Cl	REAL300017085986	0	38	-1.0	-50.53	350.56	5.23	-45.30
COC(=O)C1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1C	REAL300017085987	0	41	-1.0	-52.31	354.08	5.38	-46.93
COC(=O)C1=CC=C(F)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017085988	0	38	-1.0	-52.46	335.86	4.59	-47.87
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC3=C2CCCC3)C1	REAL300017085989	0	42	-1.0	-48.94	339.23	6.85	-42.09
O=C([O-])CC1CC(NS(=O)(=O)CC2=CC=CC=C2C(F)(F)F)C1	REAL300017085990	0	38	-1.0	-53.25	331.76	6.01	-47.24
O=C([O-])CC1CC(NS(=O)(=O)C2=CN=CC(Br)=C2)C1	REAL300017085991	0	31	-1.0	-48.31	299.87	2.99	-45.32
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(SC(F)(F)F)C=C2)C1	REAL300017085992	0	36	-1.0	-47.94	339.62	5.66	-42.28
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C3COCC3=C2)C1	REAL300017085993	0	37	-1.0	-49.69	319.51	3.48	-46.21
O=C([O-])CC1CC(NS(=O)(=O)C2=CN=C3NC(=O)NC(=O)C3=C2)C1	REAL300017085994	0	37	-1.0	-50.76	333.92	-0.34	-51.10
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)C=C2S1	REAL300017085995	0	46	-1.0	-51.11	396.54	6.13	-44.98
COC(=O)CC1(CS(=O)(=O)NC2CC(CC(=O)[O-])C2)CC1	REAL300017085996	0	41	-1.0	-50.87	347.59	4.65	-46.22
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017085997	0	37	-1.0	-52.11	340.85	4.28	-47.83
CC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C(F)C=C1F	REAL300017085998	0	35	-1.0	-47.65	307.83	4.65	-43.00
COC1=CC(C)=C(Br)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017085999	0	39	-1.0	-49.73	351.33	5.15	-44.58
CC(C)N1N=CC2=CC(S(=O)(=O)NC3CC(CC(=O)[O-])C3)=CC=C21	REAL300017086000	0	44	-1.0	-51.64	374.26	5.72	-45.92
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC(C(F)F)=C2)C1	REAL300017086079	0	35	-1.0	-51.84	317.42	5.12	-46.72
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(Cl)=CC(C(F)(F)F)=C2)C1	REAL300017086080	0	35	-1.0	-47.50	339.01	5.70	-41.80
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(C(F)(F)F)C=C2F)C1	REAL300017086081	0	35	-1.0	-47.82	319.87	4.95	-42.87
CC1=CC(Br)=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086082	0	35	-1.0	-47.60	326.26	5.46	-42.14
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086083	0	43	-1.0	-53.04	336.44	2.18	-50.86
CSC1=CC=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086084	0	36	-1.0	-55.26	319.69	5.26	-50.00
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086085	0	43	-1.0	-60.21	363.91	4.08	-56.13
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC=C2S(=O)(=O)NC2CC2)C1	REAL300017086086	0	44	-1.0	-57.24	373.05	4.20	-53.04
COC1=C(F)C=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017086087	0	38	-1.0	-50.75	347.02	5.01	-45.74
COC(=O)NC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017086088	0	42	-1.0	-53.73	373.97	3.55	-50.18
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(N3CCOC3=O)C([N+](=O)[O-])=C2)C1	REAL300017086089	0	43	-1.0	-61.50	382.22	6.02	-55.48
COC(=O)C1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(OC)=C1	REAL300017086090	0	42	-1.0	-52.94	366.28	4.65	-48.29
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086091	0	35	-1.0	-45.61	325.54	5.67	-39.94
CC1=CC(C)=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017086092	0	40	-1.0	-48.09	342.60	6.15	-41.94
O=C([O-])CC1CC(NS(=O)(=O)CC2=CC=CC3=CC=CN=C32)C1	REAL300017086093	0	40	-1.0	-55.66	346.95	5.45	-50.21
O=C([O-])CC1CC(NS(=O)(=O)C2CCS(=O)(=O)CC2)C1	REAL300017086094	0	38	-1.0	-55.89	327.56	0.64	-55.25
CN1C(=O)N(C)C2=CC(S(=O)(=O)NC3CC(CC(=O)[O-])C3)=CC=C21	REAL300017086095	0	42	-1.0	-53.66	363.35	5.11	-48.55
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(N3C=NN=N3)C=C2)C1	REAL300017086096	0	37	-1.0	-56.95	331.51	4.37	-52.58
COC1=CC(F)=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(F)=C1	REAL300017086097	0	36	-1.0	-50.10	320.12	3.73	-46.37
COC1=CC(F)=C(S(=O)(=O)[N-]C2CC(CC(=O)[O-])C2)C(F)=C1	REAL300017086097	1	35	-2.0	-111.05	318.92	3.45	-107.60
CCOC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(C)=C1	REAL300017086098	0	42	-1.0	-49.29	349.88	5.23	-44.06
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086099	0	40	-1.0	-54.64	359.86	0.36	-54.28
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086100	0	41	-1.0	-57.83	353.40	5.90	-51.93
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC=C2OC(F)F)C1	REAL300017086101	0	36	-1.0	-52.59	313.05	4.32	-48.27
CSC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086102	0	36	-1.0	-50.31	323.44	5.21	-45.10
CCCOC(=O)C1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086103	0	44	-1.0	-51.46	381.37	6.57	-44.89
CCC(=O)NC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086104	0	42	-1.0	-56.52	359.90	3.90	-52.62
O=C([O-])CC1CC(NS(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)C1	REAL300017086105	0	38	-1.0	-50.54	346.13	5.92	-44.62
CCN(CC1=CC=CC=C1)S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086106	0	43	-1.0	-47.83	361.48	6.12	-41.71
CCN1C=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)N=C1C	REAL300017086107	0	38	-1.0	-54.54	328.41	4.03	-50.51
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(Cl)N=C2Cl)C1	REAL300017086108	0	31	-1.0	-49.67	308.72	3.32	-46.35
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC3=C2OCCO3)C1	REAL300017086109	0	38	-1.0	-55.39	326.79	3.80	-51.59
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC3=NC=CC=C23)C1	REAL300017086110	0	37	-1.0	-52.07	319.36	4.65	-47.42
O=C([O-])CC1CC(NS(=O)(=O)C2=CC3=CC=C(OC(F)F)C=C3CC2)C1	REAL300017086111	0	44	-1.0	-52.08	377.26	6.17	-45.91
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC(F)=C2F)C1	REAL300017086112	0	32	-1.0	-50.70	287.42	4.01	-46.69
O=C([O-])CC1CC([N-]S(=O)(=O)C2=CC=CC(F)=C2F)C1	REAL300017086112	1	31	-2.0	-117.88	290.89	4.05	-113.83
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(Br)=CC=C2F)C1	REAL300017086113	0	32	-1.0	-48.30	302.41	4.57	-43.73
CC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C(F)(F)F	REAL300017086114	0	38	-1.0	-51.11	337.68	5.71	-45.40
O=C([O-])CC1CC(NS(=O)(=O)C2=CSC(C3=CC=C(F)C=C3)=N2)C1	REAL300017086115	0	38	-1.0	-49.45	348.31	4.49	-44.96
CC1=NN(C)C2=NC=C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)C=C12	REAL300017086116	0	40	-1.0	-52.85	349.56	3.92	-48.93
O=C([O-])CC1CC(NS(=O)(=O)CC2=CC=C(Br)C=C2F)C1	REAL300017086117	0	35	-1.0	-51.52	333.68	5.56	-45.96
CC1=NOC2=NC=C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)C=C12	REAL300017086118	0	36	-1.0	-53.51	322.99	1.17	-52.34
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(CCCCl)C=C2)C1	REAL300017086119	0	41	-1.0	-50.59	364.79	7.04	-43.55
COCC1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086120	0	39	-1.0	-50.43	338.33	3.91	-46.52
O=C([O-])CC1CC(NS(=O)(=O)C2=CC([N+](=O)[O-])=CC=C2Br)C1	REAL300017086121	0	34	-1.0	-53.02	328.67	5.57	-47.45
COC(=O)C1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C(C(=O)OC)S1	REAL300017086122	0	41	-1.0	-52.51	378.64	5.41	-47.10
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086123	0	38	-1.0	-51.95	333.67	5.74	-46.21
O=C([O-])CC1CC(NS(=O)(=O)CC2=CC=CC=C2Cl)C1	REAL300017086124	0	35	-1.0	-51.90	320.62	5.34	-46.56
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(N3CCCS3(=O)=O)C=C2)C1	REAL300017086125	0	44	-1.0	-61.24	379.83	2.70	-58.54
O=C([O-])CC1CC(NS(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)C1	REAL300017086126	0	39	-1.0	-57.36	352.81	4.67	-52.69
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(Br)=CC=C2Cl)C1	REAL300017086127	0	32	-1.0	-51.35	318.04	5.38	-45.97
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)NC3CC(CC(=O)[O-])C3)=CN=C21	REAL300017086128	0	40	-1.0	-50.72	352.60	1.66	-49.06
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086129	0	37	-2.0	-98.15	332.08	5.60	-92.55
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(Br)C(C(=O)[O-])=C2)C1	REAL300017086130	0	34	-2.0	-110.49	327.97	5.24	-105.25
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086131	0	41	-2.0	-98.02	368.17	3.34	-94.68
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086132	0	42	-2.0	-102.03	371.36	5.82	-96.21
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086133	0	41	-2.0	-105.16	353.91	5.39	-99.77
COC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1CC(=O)[O-]	REAL300017086134	0	41	-2.0	-105.17	362.18	4.88	-100.29
CC1=CC(C)=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017086135	0	40	-2.0	-101.47	342.79	6.08	-95.39
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086136	0	38	-2.0	-102.89	335.09	3.69	-99.20
COC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC(C(=O)[O-])=C1OC	REAL300017086137	0	42	-2.0	-108.09	370.33	4.55	-103.54
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(N3CC(C(=O)[O-])CC3=O)C=C2)C1	REAL300017086138	0	45	-2.0	-98.80	388.55	5.81	-92.99
CCOC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017086139	0	41	-2.0	-110.76	360.85	5.73	-105.03
O=C([O-])CC1CC(NS(=O)(=O)C2=C(Br)SC(C(=O)[O-])=C2)C1	REAL300017086140	0	31	-2.0	-96.31	322.35	4.52	-91.79
O=C([O-])CC1CC(NS(=O)(=O)C2=CSC(C(=O)[O-])=C2)C1	REAL300017086141	0	31	-2.0	-105.14	303.65	3.77	-101.37
CC1=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C(C(=O)[O-])O1	REAL300017086142	0	34	-2.0	-105.52	317.16	3.82	-101.70
O=C([O-])CC1CC(NS(=O)(=O)C2=CC3=C(OCCO3)C(C(=O)[O-])=C2)C1	REAL300017086143	0	40	-2.0	-118.07	354.18	4.51	-113.56
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1F	REAL300017086144	0	44	-2.0	-103.99	391.46	6.00	-97.99
O=C([O-])COC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1Cl	REAL300017086145	0	38	-2.0	-101.32	358.82	5.58	-95.74
CC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1OCC(=O)[O-]	REAL300017086146	0	41	-2.0	-102.46	362.86	5.74	-96.72
CC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1OCCCC(=O)[O-]	REAL300017086147	0	47	-2.0	-101.42	405.31	6.67	-94.75
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(Cl)=C(Cl)C(C(=O)[O-])=C2)C1	REAL300017086148	0	34	-2.0	-100.34	339.69	5.59	-94.75
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC(Cl)=C2Cl)C1	REAL300017086149	0	34	-2.0	-93.88	340.29	5.78	-88.10
O=C([O-])CC1CC(NS(=O)(=O)C2=C(Br)C=C(C(=O)[O-])S2)C1	REAL300017086150	0	31	-2.0	-94.73	322.55	4.28	-90.45
CC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(C)=C1C(=O)[O-]	REAL300017086151	0	40	-2.0	-118.49	345.05	6.26	-112.23
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086152	0	37	-2.0	-102.91	326.31	5.65	-97.26
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300017086153	0	34	-2.0	-107.38	333.30	5.36	-102.02
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(F)=CC(C(=O)[O-])=C2)C1	REAL300017086154	0	34	-2.0	-106.93	318.42	4.81	-102.12
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300017086155	0	34	-2.0	-101.11	324.80	5.33	-95.78
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300017086156	0	34	-2.0	-106.66	316.24	4.79	-101.87
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086157	0	37	-2.0	-98.12	341.06	5.98	-92.14
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(Cl)=C(F)C(C(=O)[O-])=C2)C1	REAL300017086158	0	34	-2.0	-103.18	332.71	5.27	-97.91
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(F)=C(Cl)C(C(=O)[O-])=C2)C1	REAL300017086159	0	34	-2.0	-100.41	330.37	5.18	-95.23
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1F	REAL300017086160	0	37	-2.0	-103.19	329.82	5.15	-98.04
CCOC(=O)C1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1F	REAL300017086161	0	41	-1.0	-51.50	364.45	5.80	-45.70
O=C([O-])CC1CC(NS(=O)(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3)C1	REAL300017086162	0	40	-1.0	-57.41	347.52	4.84	-52.57
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(F)=CC=C2Cl)C1	REAL300017086163	0	32	-1.0	-51.81	303.14	4.82	-46.99
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086164	0	51	-1.0	-57.33	414.67	7.32	-50.01
O=C([O-])CC1CC(NS(=O)(=O)CC2=C(Cl)C=CC=C2Cl)C1	REAL300017086165	0	35	-1.0	-53.68	334.12	5.74	-47.94
N#CC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(Cl)=C1	REAL300017086166	0	33	-1.0	-50.80	317.17	5.16	-45.64
CC(=O)NC1=CC(F)=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1Cl	REAL300017086167	0	39	-1.0	-53.94	350.97	3.48	-50.46
CC1CC2=CC(S(=O)(=O)NC3CC(CC(=O)[O-])C3)=CC=C2O1	REAL300017086168	0	40	-1.0	-49.49	340.46	4.77	-44.72
COC1=CC(Cl)=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1Cl	REAL300017086169	0	36	-1.0	-48.28	341.83	4.63	-43.65
CCC1=CC=CC(CC)=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086170	0	44	-1.0	-50.00	340.58	7.40	-42.60
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086171	0	44	-1.0	-51.17	370.92	3.13	-48.04
COC(=O)C1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CS1	REAL300017086172	0	35	-1.0	-53.23	330.81	3.86	-49.37
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086173	0	41	-1.0	-51.51	365.97	6.69	-44.82
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(OC3=CC=CC(Cl)=C3)C=C2)C1	REAL300017086174	0	43	-1.0	-51.71	388.66	7.55	-44.16
O=C([O-])CC1CC(NS(=O)(=O)C2=CSC(C3=CC=CC=C3)=N2)C1	REAL300017086175	0	38	-1.0	-51.27	341.93	4.42	-46.85
O=C([O-])CC1CC(NS(=O)(=O)C2=CSC(C3=CC=C(Cl)C=C3)=N2)C1	REAL300017086176	0	38	-1.0	-49.27	358.63	4.94	-44.33
COC(=O)C1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1C	REAL300017086177	0	41	-1.0	-54.66	347.27	5.59	-49.07
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(Br)=CC([N+](=O)[O-])=C2)C1	REAL300017086178	0	34	-1.0	-49.59	333.07	5.48	-44.11
COC1=C(F)C=C(Br)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086179	0	36	-1.0	-48.36	339.69	4.79	-43.57
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086180	0	44	-1.0	-50.91	359.72	4.79	-46.12
CCOC(=O)N1CCC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)CC1	REAL300017086181	0	46	-1.0	-52.69	378.86	4.16	-48.53
CC1=NC(C2=CC=C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)C=C2)=CO1	REAL300017086182	0	41	-1.0	-55.84	359.64	3.26	-52.58
O=C([O-])CC1CC(NS(=O)(=O)C2=CN=C(Cl)C(Cl)=C2)C1	REAL300017086183	0	31	-1.0	-48.07	310.64	3.26	-44.81
O=C([O-])CC1CC(NS(=O)(=O)C2=CC3=CC=CC=C3O2)C1	REAL300017086184	0	35	-1.0	-53.07	313.29	4.57	-48.50
O=C([O-])CC1CC([N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)C1	REAL300017086184	1	34	-2.0	-110.74	310.71	4.26	-106.48
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C3OCOC3=C2)C1	REAL300017086185	0	35	-1.0	-50.73	309.59	2.84	-47.89
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C3OCCCC3=C2)C1	REAL300017086186	0	40	-1.0	-50.13	337.24	4.81	-45.32
COC1=CC=C(Cl)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086187	0	36	-1.0	-53.75	326.23	4.05	-49.70
COC(=O)C1=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C2=CC=CC=C2S1	REAL300017086188	0	41	-1.0	-54.56	363.22	7.17	-47.39
COC(=O)CC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086189	0	41	-1.0	-53.87	360.20	5.64	-48.23
O=C([O-])CC1CC(NS(=O)(=O)C2CC3=CC=CC=C3C2)C1	REAL300017086190	0	39	-1.0	-53.68	322.60	5.73	-47.95
CC1=CC=C(N2C=C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)C=N2)C=C1	REAL300017086191	0	42	-1.0	-52.59	365.51	5.98	-46.61
O=C([O-])CC1CC(NS(=O)(=O)[C@@H]2CCN(C(=O)OCC3=CC=CC=C3)C2)C1	REAL300017086192	0	50	-1.0	-58.68	422.21	6.27	-52.41
O=C([O-])CC1CC(NS(=O)(=O)[C@H]2CCN(C(=O)OCC3=CC=CC=C3)C2)C1	REAL300017086193	0	50	-1.0	-55.66	414.01	5.81	-49.85
O=C([O-])CC1CC(NS(=O)(=O)C2CN(C(=O)OCC3=CC=CC=C3)C2)C1	REAL300017086194	0	47	-1.0	-58.99	403.57	5.33	-53.66
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)S1	REAL300017086195	0	34	-1.0	-50.72	323.27	4.55	-46.17
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)C=C21	REAL300017086196	0	43	-1.0	-64.44	363.76	5.31	-59.13
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC(Cl)=C2Br)C1	REAL300017086197	0	32	-1.0	-51.72	314.52	5.37	-46.35
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(Cl)C(Br)=C2)C1	REAL300017086198	0	32	-1.0	-49.25	319.38	5.27	-43.98
COC1=CC(C)=CC(C)=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086199	0	42	-1.0	-52.54	342.03	5.75	-46.79
CC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1C#N	REAL300017086200	0	36	-1.0	-49.93	323.23	5.08	-44.85
COC(=O)C1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1F	REAL300017086201	0	38	-1.0	-54.79	342.57	4.88	-49.91
COC1=CC=C(Cl)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086202	0	36	-1.0	-50.80	320.02	4.58	-46.22
COC1=CC=C(C)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086203	0	39	-1.0	-49.20	327.38	4.38	-44.82
N#CC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1Br	REAL300017086204	0	33	-1.0	-51.11	323.75	5.09	-46.02
COC1=CC(C)=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1Cl	REAL300017086205	0	39	-1.0	-47.57	344.03	4.85	-42.72
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)S1	REAL300017086206	0	38	-1.0	-47.86	353.80	4.70	-43.16
CC(=O)NC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1F	REAL300017086207	0	39	-1.0	-53.95	344.16	3.21	-50.74
COC1=CC(Cl)=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1OC	REAL300017086208	0	40	-1.0	-50.68	355.02	3.97	-46.71
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(OC(F)F)C(F)=C2)C1	REAL300017086209	0	36	-1.0	-51.35	328.73	3.84	-47.51
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(C(F)(F)F)C(F)=C2)C1	REAL300017086210	0	35	-1.0	-50.36	327.57	5.25	-45.11
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C	REAL300017086211	0	43	-1.0	-55.68	374.58	1.28	-54.40
CCOC(=O)C1=CC2=CC(S(=O)(=O)NC3CC(CC(=O)[O-])C3)=CC=C2S1	REAL300017086212	0	44	-1.0	-50.85	398.17	7.23	-43.62
N#CCC1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086213	0	36	-1.0	-54.70	325.51	5.36	-49.34
COC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(Br)=C1	REAL300017086214	0	36	-1.0	-51.29	329.22	4.22	-47.07
CS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=N1	REAL300017086215	0	37	-1.0	-61.30	340.31	-0.20	-61.50
CC1=CC2=C(C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1)OCO2	REAL300017086216	0	38	-1.0	-49.11	323.94	3.75	-45.36
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086217	0	38	-1.0	-57.82	333.79	5.31	-52.51
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(Cl)C=C2Cl)C1	REAL300017086218	0	32	-1.0	-48.94	313.15	5.28	-43.66
CC1=CC(F)=CC(C)=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086219	0	38	-1.0	-47.43	315.95	5.85	-41.58
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(Cl)=CC=C2Br)C1	REAL300017086220	0	32	-1.0	-47.78	316.42	5.45	-42.33
COC1=CC2=C(C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1)OCC(=O)N2	REAL300017086221	0	42	-1.0	-52.05	362.26	1.18	-50.87
N#CC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)S1	REAL300017086222	0	30	-1.0	-51.98	296.41	3.72	-48.26
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC3=NSN=C32)C1	REAL300017086223	0	33	-1.0	-52.51	301.12	2.67	-49.84
COC1=CN=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086224	0	35	-1.0	-50.59	308.11	1.66	-48.93
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC(Br)=C2F)C1	REAL300017086225	0	32	-1.0	-49.77	301.73	4.56	-45.21
COC(=O)C1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1OC	REAL300017086226	0	42	-1.0	-53.08	365.34	4.90	-48.18
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086227	0	36	-1.0	-52.74	334.79	1.47	-51.27
CCOC1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086228	0	39	-1.0	-50.22	334.62	4.42	-45.80
CC1(C)CC2=CC=CC(S(=O)(=O)NC3CC(CC(=O)[O-])C3)=C2O1	REAL300017086229	0	43	-1.0	-51.89	361.44	5.39	-46.50
N#CC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1C(F)(F)F	REAL300017086230	0	36	-1.0	-52.79	339.91	5.38	-47.41
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(C(=O)[O-])=C(Cl)C=C2Cl)C1	REAL300017086231	0	34	-2.0	-95.24	337.24	5.71	-89.53
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086232	0	38	-2.0	-102.44	339.89	4.52	-97.92
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(O)C(C(=O)[O-])=C2)C1	REAL300017086233	0	35	-2.0	-106.36	320.51	2.80	-103.56
O=C([O-])C=CC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086234	0	38	-2.0	-102.74	343.16	6.05	-96.69
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2Br)C1	REAL300017086235	0	34	-2.0	-102.28	328.85	5.49	-96.79
O=C([O-])CCC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086236	0	40	-2.0	-100.23	355.28	6.34	-93.89
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2F)C1	REAL300017086237	0	34	-2.0	-102.37	317.58	4.80	-97.57
O=C([O-])CC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086238	0	37	-2.0	-100.63	333.88	5.54	-95.09
COC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017086239	0	38	-2.0	-119.82	339.00	4.82	-115.00
O=C([O-])COC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086240	0	38	-2.0	-101.83	342.78	5.04	-96.79
O=C([O-])COC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1F	REAL300017086241	0	38	-2.0	-103.05	349.02	5.10	-97.95
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300017086242	0	34	-2.0	-99.89	309.52	4.51	-95.38
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C(Cl)=C2)C1	REAL300017086243	0	34	-2.0	-102.95	324.21	5.15	-97.80
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086244	0	37	-2.0	-112.62	337.14	5.44	-107.18
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086245	0	42	-2.0	-100.52	375.45	6.16	-94.36
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)C1	REAL300017086246	0	34	-2.0	-97.09	315.81	4.57	-92.52
O=C([O-])CC1CC([N-]S(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)C1	REAL300017086246	1	33	-3.0	-171.73	319.31	4.61	-167.12
CC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC(C(=O)[O-])=C1C	REAL300017086247	0	40	-2.0	-114.21	344.90	5.81	-108.40
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300017086248	0	36	-2.0	-99.18	340.19	5.41	-93.77
COC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C(Cl)C=C1C(=O)[O-]	REAL300017086249	0	38	-2.0	-98.27	352.38	5.39	-92.88
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C(Br)=C2)C1	REAL300017086250	0	34	-2.0	-102.11	327.95	5.25	-96.86
CC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC(C(=O)[O-])=C1F	REAL300017086251	0	37	-2.0	-115.70	336.84	5.39	-110.31
CC1=CC(F)=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017086252	0	37	-2.0	-102.14	333.50	5.33	-96.81
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1Cl	REAL300017086253	0	37	-2.0	-98.26	343.43	5.90	-92.36
CC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC(C(=O)[O-])=C1Cl	REAL300017086254	0	37	-2.0	-112.39	343.22	5.71	-106.68
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086255	0	37	-2.0	-107.05	338.38	5.91	-101.14
COC1=CC(Cl)=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017086256	0	38	-2.0	-108.48	352.36	5.40	-103.08
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2OC(F)(F)F)C1	REAL300017086257	0	38	-2.0	-102.47	356.45	5.05	-97.42
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2[N+](=O)[O-])C1	REAL300017086258	0	36	-2.0	-92.16	329.74	6.22	-85.94
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300017086259	0	31	-2.0	-99.44	304.62	3.85	-95.59
O=C([O-])CC1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086260	0	37	-2.0	-101.21	333.89	5.53	-95.68
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C([N+](=O)[O-])C(C(=O)[O-])=C2)C1	REAL300017086261	0	36	-2.0	-111.24	338.28	5.84	-105.40
CC1=CC(C)=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(C)=C1CC(=O)[O-]	REAL300017086262	0	46	-2.0	-107.44	373.36	7.50	-99.94
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2[N+](=O)[O-])C1	REAL300017086263	0	36	-2.0	-125.18	334.08	6.56	-118.62
CC(C)(C)C1=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C(C(=O)[O-])S1	REAL300017086264	0	43	-2.0	-116.29	359.65	6.44	-109.85
CC1=C(Cl)C=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017086265	0	37	-2.0	-100.71	341.87	5.71	-95.00
CC1=C(F)C=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017086266	0	37	-2.0	-100.43	333.17	5.31	-95.12
O=C([O-])CC1CC(NS(=O)(=O)C2=CC3=CC=CC=C3C(C(=O)[O-])=C2)C1	REAL300017086267	0	40	-2.0	-110.50	352.74	6.88	-103.62
N#CC1=C(Cl)C=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086268	0	33	-1.0	-58.87	316.78	4.90	-53.97
CC1=CC=C(C#N)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086269	0	36	-1.0	-48.45	318.70	5.47	-42.98
COC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C(=O)N(C)C	REAL300017086270	0	46	-1.0	-56.52	386.68	3.60	-52.92
CC1CC2=CC(S(=O)(=O)NC3CC(CC(=O)[O-])C3)=CC(Cl)=C2O1	REAL300017086271	0	40	-1.0	-49.83	357.32	5.31	-44.52
CC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017086272	0	37	-1.0	-50.48	327.48	5.38	-45.10
CC1=CC=C(Br)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086273	0	35	-1.0	-50.37	321.11	5.59	-44.78
COC(=O)C1=COC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086274	0	35	-1.0	-52.53	323.41	2.93	-49.60
COC(=O)C1=COC(S(=O)(=O)[N-]C2CC(CC(=O)[O-])C2)=C1	REAL300017086274	1	34	-2.0	-105.76	320.83	2.60	-103.16
COC1=CC=CC=C1N1C=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=N1	REAL300017086275	0	43	-1.0	-56.00	370.99	4.96	-51.04
O=C([O-])CC1CC(NS(=O)(=O)C2=CN=C3C=CSC3=C2)C1	REAL300017086276	0	34	-1.0	-51.88	315.54	3.67	-48.21
CC(=O)N(C)C1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086277	0	42	-1.0	-60.34	361.50	4.85	-55.49
COC1=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)SC=C1	REAL300017086278	0	33	-1.0	-52.29	303.56	3.23	-49.06
CC(=O)NC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1C	REAL300017086279	0	42	-1.0	-62.44	358.14	3.99	-58.45
O=C([O-])CC1CC(NS(=O)(=O)CCCC(F)(F)F)C1	REAL300017086280	0	34	-1.0	-56.36	308.30	3.77	-52.59
O=C([O-])CC1CC(NS(=O)(=O)CC2=NOC3=CC=CC=C32)C1	REAL300017086281	0	37	-1.0	-56.93	330.41	4.24	-52.69
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC3=C2NC(=O)CO3)C1	REAL300017086282	0	38	-1.0	-54.48	330.59	1.74	-52.74
CN1CCCC2=CC=C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)C=C21	REAL300017086283	0	44	-1.0	-52.21	357.47	4.74	-47.47
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(C(F)(F)F)N=C2)C1	REAL300017086284	0	34	-1.0	-50.71	318.25	3.43	-47.28
CC1=CC=C(Cl)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086285	0	35	-1.0	-53.08	318.16	5.41	-47.67
COC1=CC=CC(OC)=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086286	0	40	-1.0	-52.92	336.03	4.73	-48.19
CC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CN=C1Cl	REAL300017086287	0	34	-1.0	-48.82	314.21	3.40	-45.42
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C3NC(=O)C=CC3=C2)C1	REAL300017086288	0	38	-1.0	-53.49	334.93	3.24	-50.25
O=C([O-])CC1CC(NS(=O)(=O)C2=CSC([N+](=O)[O-])=C2)C1	REAL300017086289	0	31	-1.0	-50.14	304.70	3.94	-46.20
CC(C)(C)C1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)S1	REAL300017086290	0	41	-1.0	-51.33	356.97	5.81	-45.52
CC1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1C#N	REAL300017086291	0	36	-1.0	-58.04	320.49	4.99	-53.05
COC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC(OC)=C1	REAL300017086292	0	40	-1.0	-51.47	342.52	2.79	-48.68
N#CC1=CC=C(Cl)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086293	0	33	-1.0	-54.33	317.54	5.14	-49.19
CN1C=NC2=CC(S(=O)(=O)NC3CC(CC(=O)[O-])C3)=CC=C21	REAL300017086294	0	38	-1.0	-58.44	331.52	5.53	-52.91
CC1=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C2=NC=CC=C2C=C1	REAL300017086295	0	40	-1.0	-54.38	335.34	6.07	-48.31
CCC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1CC	REAL300017086296	0	44	-1.0	-49.86	360.25	6.76	-43.10
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086297	0	40	-1.0	-48.40	337.20	6.36	-42.04
CC1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1Cl	REAL300017086298	0	35	-1.0	-53.54	315.48	5.33	-48.21
COC(=O)C1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C(C)O1	REAL300017086299	0	38	-1.0	-55.19	343.57	3.69	-51.50
CC1=C(C)SC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086300	0	35	-1.0	-51.68	317.63	4.58	-47.10
CC1=CC=CC(F)=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086301	0	35	-1.0	-52.84	298.23	5.03	-47.81
NC1=NC=C(Cl)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086302	0	33	-1.0	-50.54	306.16	2.04	-48.50
CCC1=NC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)S1	REAL300017086303	0	34	-1.0	-50.66	313.99	2.75	-47.91
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC=C2C2=CC=NO2)C1	REAL300017086304	0	38	-1.0	-55.40	332.87	5.63	-49.77
COC(=O)C1=NSC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086305	0	34	-1.0	-56.20	315.64	3.04	-53.16
COC(=O)C1=C(S(=O)(=O)[N-]C2CC(CC(=O)[O-])C2)SC=N1	REAL300017086306	0	33	-2.0	-112.83	319.27	1.69	-111.14
COC(=O)C1=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)SC=N1	REAL300017086306	1	34	-1.0	-53.66	324.16	1.93	-51.73
CC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC(C)=C1F	REAL300017086307	0	38	-1.0	-48.84	330.27	5.53	-43.31
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C3CCNC(=O)C3=C2)C1	REAL300017086308	0	40	-1.0	-60.11	343.12	2.64	-57.47
O=C([O-])CC1CC(NS(=O)(=O)N2CCC3(CC2)OCCO3)C1	REAL300017086309	0	43	-1.0	-50.67	344.61	2.13	-48.54
COC(=O)C1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CN1C	REAL300017086310	0	39	-1.0	-53.42	344.71	4.29	-49.13
O=C([O-])CC1CC(NS(=O)(=O)C2=CN=CC(Cl)=C2)C1	REAL300017086311	0	31	-1.0	-48.39	295.29	2.89	-45.50
CC1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1F	REAL300017086312	0	35	-1.0	-50.33	301.43	4.60	-45.73
CC(C)C(=O)C1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086313	0	43	-1.0	-53.50	365.71	6.02	-47.48
O=C([O-])CC1CC(NS(=O)(=O)CC2=CC(Cl)=CC=C2F)C1	REAL300017086314	0	35	-1.0	-50.12	329.11	5.45	-44.67
O=C([O-])CC1CC(NS(=O)(=O)CC2=CC=C(F)C(Cl)=C2)C1	REAL300017086315	0	35	-1.0	-50.00	329.66	5.46	-44.54
O=C([O-])CC1CC(NS(=O)(=O)C2=C(F)C=CC=C2Cl)C1	REAL300017086316	0	32	-1.0	-53.54	295.36	4.81	-48.73
O=C([O-])CC1CC([N-]S(=O)(=O)C2=C(F)C=CC=C2Cl)C1	REAL300017086316	1	31	-2.0	-115.50	295.16	4.74	-110.76
CC1=CC(F)=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086317	0	35	-1.0	-47.98	311.37	4.92	-43.06
COC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CN=C1Cl	REAL300017086318	0	35	-1.0	-49.68	324.39	2.16	-47.52
N#CC1=CC=C(F)C(CS(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086319	0	36	-1.0	-52.66	333.23	5.32	-47.34
COC(=O)C1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=N1	REAL300017086320	0	37	-1.0	-51.47	334.29	3.02	-48.45
O=C([O-])CC1CC(NS(=O)(=O)C2=C(Cl)C=CN=C2Cl)C1	REAL300017086321	0	31	-1.0	-50.45	298.29	3.50	-46.95
O=C([O-])CC1CC([N-]S(=O)(=O)C2=C(Cl)C=CN=C2Cl)C1	REAL300017086321	1	30	-2.0	-104.12	299.91	3.32	-100.80
COCC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086322	0	39	-1.0	-50.38	338.32	3.92	-46.46
COC1=CC(C#N)=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086323	0	37	-1.0	-50.83	332.33	4.38	-46.45
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086324	0	38	-1.0	-49.69	355.06	5.35	-44.34
O=C([O-])CC1CC(NS(=O)(=O)C2=CC3=C(C=C2Cl)NC(=O)O3)C1	REAL300017086325	0	35	-1.0	-54.00	328.43	2.27	-51.73
CCOC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=N1	REAL300017086326	0	38	-1.0	-50.16	332.57	1.81	-48.35
CS(=O)(=O)CC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086327	0	41	-1.0	-60.65	368.28	2.39	-58.26
CC(=O)NC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1F	REAL300017086328	0	39	-1.0	-53.43	344.98	3.20	-50.23
CC(=O)N1CCCC2=CC=C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)C=C21	REAL300017086329	0	46	-1.0	-59.24	376.51	5.83	-53.41
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC3=C2OCO3)C1	REAL300017086330	0	35	-1.0	-51.21	310.21	2.80	-48.41
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086331	0	38	-1.0	-47.23	336.68	6.07	-41.16
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086332	0	42	-1.0	-61.29	363.97	1.58	-59.71
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)C=C2CC1	REAL300017086333	0	49	-1.0	-54.57	396.71	6.14	-48.43
COC(=O)C1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C(F)(F)F	REAL300017086334	0	41	-1.0	-54.87	368.19	5.66	-49.21
CC(C)C1=CC=C(Cl)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086335	0	41	-1.0	-52.42	356.98	6.67	-45.75
O=C([O-])CC1CC(NS(=O)(=O)C2=CSC3=CC=CC=C23)C1	REAL300017086336	0	35	-1.0	-51.43	320.54	5.51	-45.92
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(Cl)=CC=C2C(F)(F)F)C1	REAL300017086337	0	35	-1.0	-49.62	322.52	6.19	-43.43
COCCNC(=O)C1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086338	0	46	-1.0	-55.08	394.80	2.39	-52.69
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086339	0	45	-1.0	-52.09	388.09	5.54	-46.55
CCOC(=O)C1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1C	REAL300017086340	0	44	-1.0	-52.27	375.95	6.30	-45.97
CCOC(=O)CC1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086341	0	44	-1.0	-53.87	382.08	6.55	-47.32
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1OC	REAL300017086342	0	43	-1.0	-53.93	379.47	3.94	-49.99
CCOC(=O)C1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C(F)C=C1C	REAL300017086343	0	44	-1.0	-49.37	373.74	6.07	-43.30
O=C([O-])CC1CC(NS(=O)(=O)CCC2=CC=CC(Cl)=C2)C1	REAL300017086344	0	38	-1.0	-53.61	345.31	6.14	-47.47
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086345	0	41	-1.0	-52.16	357.72	5.52	-46.64
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC(C3=CC=CC=C3)=C2)C1	REAL300017086346	0	42	-1.0	-50.87	357.46	7.61	-43.26
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086347	0	46	-1.0	-55.31	402.40	1.99	-53.32
O=C([O-])CC1CC(NS(=O)(=O)CC2=CC=CC=C2Br)C1	REAL300017086348	0	35	-1.0	-51.59	323.87	5.46	-46.13
CCOC(=O)C(=O)C1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CN1C	REAL300017086349	0	44	-1.0	-52.39	385.55	5.40	-46.99
O=C([O-])CC1CC(NS(=O)(=O)C2=C(F)C=CC=C2OC(F)(F)F)C1	REAL300017086350	0	36	-1.0	-50.66	329.47	5.08	-45.58
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(C(F)F)C=C2)C1	REAL300017086351	0	35	-1.0	-52.23	317.42	5.12	-47.11
CC1=NC(Cl)=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086352	0	34	-1.0	-50.13	310.79	3.67	-46.46
CC1=NC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C(Br)N1C	REAL300017086353	0	35	-1.0	-52.55	324.31	3.64	-48.91
CC1=NC(S(=O)(=O)[N-]C2CC(CC(=O)[O-])C2)=C(Br)N1C	REAL300017086353	1	34	-2.0	-122.55	320.82	3.32	-119.23
O=C([O-])CC1CC(NS(=O)(=O)C2=CN=CC([N+](=O)[O-])=C2)C1	REAL300017086354	0	33	-1.0	-49.46	306.93	3.05	-46.41
COC(=O)C(C)(C)CS(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086355	0	40	-1.0	-53.79	331.96	4.07	-49.72
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086356	0	45	-1.0	-54.52	377.22	5.05	-49.47
COC(=O)C1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(F)=C1	REAL300017086357	0	38	-1.0	-50.83	335.84	4.61	-46.22
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086358	0	43	-1.0	-54.62	381.56	3.47	-51.15
CC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C(=O)OC(C)C	REAL300017086359	0	47	-1.0	-52.51	396.18	7.02	-45.49
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086360	0	44	-1.0	-57.75	386.91	3.41	-54.34
COC(=O)C1(CS(=O)(=O)NC2CC(CC(=O)[O-])C2)CCCC1	REAL300017086361	0	44	-1.0	-51.47	357.43	5.27	-46.20
COCC1=CC(Cl)=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086362	0	39	-1.0	-49.90	355.35	4.42	-45.48
CC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1C(F)(F)F	REAL300017086363	0	38	-1.0	-48.63	337.67	5.70	-42.93
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(OC3=CC=C(Cl)C=C3)C=C2)C1	REAL300017086364	0	43	-1.0	-49.46	388.66	7.56	-41.90
COC(=O)CC1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086365	0	41	-1.0	-54.13	360.21	5.63	-48.50
O=C([O-])CC1CC(NS(=O)(=O)CC23CCC(CC2)C3)C1	REAL300017086366	0	42	-1.0	-47.68	332.28	5.57	-42.11
O=C([O-])CC1CC(NS(=O)(=O)CCC2=CC=CC=C2Br)C1	REAL300017086367	0	38	-1.0	-50.09	345.05	6.12	-43.97
COC(=O)C1(CS(=O)(=O)NC2CC(CC(=O)[O-])C2)CCC1	REAL300017086368	0	41	-1.0	-52.79	342.60	4.62	-48.17
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(C(F)(F)F)S2)C1	REAL300017086369	0	32	-1.0	-47.14	315.82	4.39	-42.75
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086370	0	45	-1.0	-53.30	393.40	4.55	-48.75
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086371	0	48	-1.0	-53.14	415.26	5.48	-47.66
COC(=O)C1(CS(=O)(=O)NC2CC(CC(=O)[O-])C2)CCCCC1	REAL300017086372	0	47	-1.0	-52.39	370.03	5.96	-46.43
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086373	0	40	-1.0	-53.47	352.14	5.21	-48.26
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C2CC(CC(=O)[O-])C2)=N1	REAL300017086374	0	33	-2.0	-121.13	309.31	2.78	-118.35
CN1C=C([N+](=O)[O-])C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=N1	REAL300017086374	1	34	-1.0	-55.45	311.10	3.11	-52.34
O=C([O-])CC1CC(NS(=O)(=O)C2=CNC3=CC=CC=C23)C1	REAL300017086375	0	36	-1.0	-54.97	316.99	4.15	-50.82
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)NC1CC(CC(=O)[O-])C1)=C2	REAL300017086376	0	45	-1.0	-54.16	383.40	8.02	-46.14
O=C([O-])CC1CC(NS(=O)(=O)CC2=CC=CC(Cl)=C2Br)C1	REAL300017086377	0	35	-1.0	-50.04	338.61	5.91	-44.13
O=C([O-])CC1CC(NS(=O)(=O)CC2=CC=CC(F)=C2Br)C1	REAL300017086378	0	35	-1.0	-50.61	329.49	5.50	-45.11
COC1=CC=C(Br)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1F	REAL300017086379	0	36	-1.0	-53.70	327.02	4.26	-49.44
COC1=CC=C(Br)C(S(=O)(=O)[N-]C2CC(CC(=O)[O-])C2)=C1F	REAL300017086379	1	35	-2.0	-114.46	329.87	4.10	-110.36
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086380	0	42	-1.0	-49.40	359.32	6.41	-42.99
CC(C)(CCS(=O)(=O)NC1CC(CC(=O)[O-])C1)C1CC1	REAL300017086381	0	44	-1.0	-55.65	347.33	5.60	-50.05
O=C([O-])CC1CC(NS(=O)(=O)C=CC2=CC=CC=C2Cl)C1	REAL300017086382	0	36	-1.0	-49.14	329.69	5.80	-43.34
O=C([O-])CC1CC(NS(=O)(=O)CCCC2=CC=CC=C2)C1	REAL300017086383	0	41	-1.0	-55.28	350.07	6.41	-48.87
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(C(=O)[O-])=C(F)C(F)=C2F)C1	REAL300017086384	0	34	-2.0	-97.75	320.24	4.59	-93.16
O=C([O-])CC1CC([N-]S(=O)(=O)C2=CC(C(=O)[O-])=C(F)C(F)=C2F)C1	REAL300017086384	1	33	-3.0	-167.70	323.71	4.63	-163.07
CC1=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C(C(N)=O)O1	REAL300017086385	0	36	-1.0	-57.79	325.25	-0.26	-58.05
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1OC	REAL300017086386	0	45	-2.0	-100.42	389.95	5.31	-95.11
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086387	0	38	-2.0	-103.03	339.95	4.55	-98.48
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2F)C1	REAL300017086388	0	34	-2.0	-109.91	307.71	4.48	-105.43
CCCC1=CC=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086389	0	41	-1.0	-48.17	336.31	6.71	-41.46
O=C([O-])CC1CC(NS(=O)(=O)CC2=NOC3=C2CCCC3)C1	REAL300017086390	0	41	-1.0	-54.67	345.45	4.90	-49.77
O=C([O-])CC1CC(NS(=O)(=O)C2=CSC=C2C(F)F)C1	REAL300017086391	0	32	-1.0	-51.11	297.32	4.36	-46.75
O=C([O-])CC1CC(NS(=O)(=O)CCC2=CC=CC(F)=C2)C1	REAL300017086392	0	38	-1.0	-54.18	334.99	5.70	-48.48
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086393	0	48	-1.0	-51.70	399.76	7.06	-44.64
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC3=CC=NC=C32)C1	REAL300017086394	0	37	-1.0	-56.81	319.41	4.73	-52.08
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)NC3CC(CC(=O)[O-])C3)=CC=C21	REAL300017086395	0	52	-1.0	-57.24	409.00	6.59	-50.65
COC(=O)C1=CN(C)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086396	0	39	-1.0	-57.42	341.37	4.37	-53.05
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)C=C21	REAL300017086397	0	46	-1.0	-51.90	378.77	4.27	-47.63
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C3CCN(C(=O)C4CC4)C3=C2)C1	REAL300017086398	0	47	-1.0	-58.93	393.93	6.85	-52.08
CCC(=O)N1CCC2=CC=C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)C=C21	REAL300017086399	0	46	-1.0	-64.24	384.08	6.13	-58.11
O=C([O-])CC1CC(NS(=O)(=O)C2=CN(C3CCC3)N=C2)C1	REAL300017086400	0	39	-1.0	-51.27	333.14	3.88	-47.39
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=NN2C2CCC2)C1	REAL300017086401	0	39	-1.0	-49.91	328.14	3.96	-45.95
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=NN2CC2CCC2)C1	REAL300017086402	0	42	-1.0	-47.82	347.95	4.89	-42.93
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC(C(=O)[O-])=C2)C1	REAL300017086403	0	36	-3.0	-183.41	340.40	5.31	-178.10
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086404	0	38	-2.0	-102.63	341.05	3.81	-98.82
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2[O-])C1	REAL300017086405	0	34	-3.0	-177.90	318.26	3.30	-174.60
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2O)C1	REAL300017086405	1	35	-2.0	-101.91	321.07	2.51	-99.40
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300017086406	0	33	-2.0	-98.17	305.43	3.05	-95.12
CC1=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(C(=O)[O-])=NN1	REAL300017086407	0	34	-2.0	-123.18	303.38	2.62	-120.56
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086408	0	37	-2.0	-102.77	330.91	5.68	-97.09
O=C([O-])CC1CC(NS(=O)(=O)C2=C(Cl)OC(C(=O)[O-])=C2)C1	REAL300017086409	0	31	-2.0	-102.09	312.18	3.71	-98.38
O=C([O-])CC1CC(NS(=O)(=O)C2=CN=C(C3=CC=CC=C3)S2)C1	REAL300017086410	0	38	-1.0	-51.90	350.81	5.07	-46.83
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C3NC(=O)COC3=C2)C1	REAL300017086411	0	38	-1.0	-53.90	333.97	1.42	-52.48
O=C([O-])CC1CC([N-]S(=O)(=O)C2=C(Br)C=CO2)C1	REAL300017086412	0	28	-2.0	-105.26	282.71	2.55	-102.71
O=C([O-])CC1CC(NS(=O)(=O)C2=C(Br)C=CO2)C1	REAL300017086412	1	29	-1.0	-49.36	284.62	2.88	-46.48
O=C([O-])CC1CC(NS(=O)(=O)C2=CN=C3CCCCN23)C1	REAL300017086413	0	39	-1.0	-54.10	319.71	3.85	-50.25
COC1=C(F)C=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1F	REAL300017086414	0	36	-1.0	-49.80	329.11	3.74	-46.06
COC1=CC(F)=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1F	REAL300017086415	0	36	-1.0	-49.32	316.81	3.32	-46.00
CCCCCOC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C(C)C	REAL300017086416	0	57	-1.0	-50.01	457.70	8.81	-41.20
COC1=CC(C(C)C)=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C	REAL300017086417	0	48	-1.0	-48.35	382.81	6.22	-42.13
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086418	0	42	-1.0	-49.17	357.71	5.59	-43.58
CCOCCOC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C(C)C	REAL300017086419	0	55	-1.0	-52.33	448.70	6.66	-45.67
CC1=CSC(C)=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086420	0	35	-1.0	-48.09	302.65	4.77	-43.32
CC1CC2=CC=CC(S(=O)(=O)NC3CC(CC(=O)[O-])C3)=C2O1	REAL300017086421	0	40	-1.0	-51.39	332.44	4.83	-46.56
CC(C)(C)C1=NC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)S1	REAL300017086422	0	40	-1.0	-49.91	351.91	3.86	-46.05
N#CC1(C2=CC=C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)C=C2)CC1	REAL300017086423	0	40	-1.0	-54.18	351.49	6.40	-47.78
COC1=C(F)C=CC(F)=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086424	0	36	-1.0	-50.05	321.76	4.83	-45.22
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-]C1CC(CC(=O)[O-])C1	REAL300017086424	1	35	-2.0	-114.73	319.07	4.60	-110.13
CC1=C(Br)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C(C)S1	REAL300017086425	0	35	-1.0	-46.92	324.67	5.47	-41.45
CC1=CC(Cl)=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(Br)=C1	REAL300017086426	0	35	-1.0	-48.03	327.12	6.13	-41.90
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)C=C21	REAL300017086427	0	49	-1.0	-58.79	393.03	6.25	-52.54
O=C([O-])CC1CC(NS(=O)(=O)C2=C(Cl)C=CC3=C2OCCO3)C1	REAL300017086428	0	38	-1.0	-52.41	335.32	4.82	-47.59
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)NC3CC(CC(=O)[O-])C3)C=C21	REAL300017086429	0	46	-1.0	-53.72	380.38	5.67	-48.05
O=C([O-])CC1CC(NS(=O)(=O)C2=CSC=C2Cl)C1	REAL300017086430	0	29	-1.0	-52.22	289.12	3.60	-48.62
CN1N=C(Br)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086431	0	32	-1.0	-50.00	305.93	2.29	-47.71
O=C([O-])CC1CC(NS(=O)(=O)C2=CN=CC(C(F)(F)F)=C2)C1	REAL300017086432	0	34	-1.0	-48.43	317.68	3.38	-45.05
CC1=NN2C=CC=NC2=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086433	0	37	-1.0	-59.02	324.98	3.78	-55.24
O=C([O-])CC1CC(NS(=O)(=O)N2C[C@@H]3CCC[C@@H]3C2)C1	REAL300017086434	0	41	-1.0	-50.52	327.49	4.04	-46.48
O=C([O-])CC1CC(NS(=O)(=O)C2=CNC3=CC(Br)=CC=C23)C1	REAL300017086435	0	36	-1.0	-52.74	338.99	4.74	-48.00
O=C([O-])CC1CC(NS(=O)(=O)C2=CC3=NON=C3C=C2)C1	REAL300017086436	0	33	-1.0	-48.89	298.43	2.97	-45.92
O=C([O-])CC1CC(NS(=O)(=O)C2=CC3=CC=CC=C3S2)C1	REAL300017086437	0	35	-1.0	-53.12	322.81	5.61	-47.51
O=C([O-])CC1CC(NS(=O)(=O)C2=CNC3=C(Br)C=CC=C23)C1	REAL300017086438	0	36	-1.0	-52.11	338.33	4.74	-47.37
O=C([O-])CC1CC(NS(=O)(=O)C2=CN=C3NC=C(Cl)C=C23)C1	REAL300017086439	0	35	-1.0	-60.77	328.88	3.87	-56.90
CN1N=C(C2CC2)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086440	0	39	-1.0	-50.87	335.92	3.89	-46.98
CC1=CC(C)=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(C)=C1F	REAL300017086441	0	41	-1.0	-50.13	335.78	6.45	-43.68
COC1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1OC	REAL300017086442	0	40	-1.0	-52.53	341.34	4.00	-48.53
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C3OCCNC(=O)C3=C2)C1	REAL300017086443	0	41	-1.0	-53.43	351.87	1.40	-52.03
N#CC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1Br	REAL300017086444	0	33	-1.0	-51.62	323.77	5.09	-46.53
O=C([O-])CC1CC(NS(=O)(=O)C2=COC3=CC=CC=C23)C1	REAL300017086445	0	35	-1.0	-52.79	313.74	4.44	-48.35
COC1=CC=C(F)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1OC	REAL300017086446	0	40	-1.0	-52.14	344.74	4.48	-47.66
COC(=O)C1=C(Br)OC(S(=O)(=O)[N-]C2CC(CC(=O)[O-])C2)=C1	REAL300017086447	0	34	-2.0	-99.43	339.58	3.24	-96.19
COC(=O)C1=C(Br)OC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086447	1	35	-1.0	-50.77	342.16	3.57	-47.20
CN1C=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(C2CCCC2)=N1	REAL300017086448	0	45	-1.0	-53.00	372.96	5.05	-47.95
N#CC1=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C2=CC=CC=C2S1	REAL300017086449	0	36	-1.0	-53.06	331.82	6.03	-47.03
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(OC(F)(F)F)C(C(=O)[O-])=C2)C1	REAL300017086450	0	38	-2.0	-111.65	355.49	5.30	-106.35
CN1C=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(C2CC2)=N1	REAL300017086451	0	39	-1.0	-52.63	338.95	4.08	-48.55
O=C([O-])CC1CC(NC(=O)CC2=C(Cl)C=CC=C2Cl)C1	REAL300017086452	0	34	-1.0	-49.88	315.71	7.92	-41.96
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(OC(F)F)C=C2)C1	REAL300017086453	0	36	-1.0	-51.54	322.50	3.77	-47.77
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COC(=O)C1=C(C)SC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086500	0	38	-1.0	-51.19	348.95	4.48	-46.71
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CCC(C)N1N=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086503	0	41	-1.0	-50.02	343.20	4.10	-45.92
CNC(=O)NC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086504	0	41	-1.0	-57.53	354.46	1.71	-55.82
CS(=O)(=O)C1=CSC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086505	0	35	-1.0	-54.10	337.19	0.69	-53.41
CN(C1CCCCCC1)S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086506	0	46	-1.0	-46.51	352.50	5.13	-41.38
COC1=CC(F)=C(F)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086507	0	36	-1.0	-47.92	324.22	4.08	-43.84
CN1C=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(C2CCOCC2)=N1	REAL300017086508	0	46	-1.0	-52.38	379.00	3.24	-49.14
CC(F)(F)C1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086509	0	38	-1.0	-50.04	336.48	5.72	-44.32
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COC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)S1	REAL300017086512	0	33	-1.0	-49.15	307.03	2.64	-46.51
CC1=CC(C)=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C2=NC=CC=C12	REAL300017086513	0	43	-1.0	-54.38	354.84	6.53	-47.85
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CCOCC1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086516	0	42	-1.0	-50.37	360.18	4.88	-45.49
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(F)C(C(=O)[O-])=C2F)C1	REAL300017086517	0	34	-2.0	-113.68	320.22	4.79	-108.89
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(F)=C(F)C(C(=O)[O-])=C2)C1	REAL300017086518	0	34	-2.0	-103.44	322.84	4.84	-98.60
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086519	0	42	-1.0	-52.60	362.94	5.39	-47.21
O=C([O-])CC1CC(NS(=O)(=O)C2=CN(C3CCCCC3)N=C2)C1	REAL300017086520	0	45	-1.0	-51.43	369.92	5.14	-46.29
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(OC3=CC=CC=C3)C=C2)C1	REAL300017086521	0	43	-1.0	-50.12	371.93	7.04	-43.08
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC=C2CF)C1	REAL300017086522	0	35	-1.0	-50.15	303.15	5.25	-44.90
CC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC(C)=C1Br	REAL300017086523	0	38	-1.0	-48.68	340.94	5.94	-42.74
CCN1N=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1Cl	REAL300017086524	0	35	-1.0	-49.37	325.33	3.07	-46.30
O=C([O-])CC1CC(NS(=O)(=O)C=CC2=CC=CC=C2Br)C1	REAL300017086525	0	36	-1.0	-49.04	333.70	5.89	-43.15
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)NC1CC(CC(=O)[O-])C1)=C2	REAL300017086526	0	38	-1.0	-50.43	368.34	5.42	-45.01
O=C([O-])CC1CC([N-]S(=O)(=O)C2=C(F)C=C(Br)C=C2F)C1	REAL300017086527	0	31	-2.0	-106.17	310.74	4.77	-101.40
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(C(F)(F)F)N=C2F)C1	REAL300017086528	0	34	-1.0	-50.33	316.72	3.16	-47.17
O=C([O-])CC1CC([N-]S(=O)(=O)C2=CC=C(C(F)(F)F)N=C2F)C1	REAL300017086528	1	33	-2.0	-108.74	320.10	3.21	-105.53
O=C([O-])CC1CC(NS(=O)(=O)C2=C(F)C=CC3=CN=C(Cl)C=C32)C1	REAL300017086529	0	37	-1.0	-56.25	339.72	5.38	-50.87
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC3=CN=C(Cl)C=C32)C1	REAL300017086530	0	37	-1.0	-57.87	336.37	5.20	-52.67
CC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C2=CC=CC=C12	REAL300017086531	0	41	-1.0	-52.47	341.93	7.08	-45.39
COC1=CC=C(Br)C(F)=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086532	0	36	-1.0	-54.15	333.50	5.21	-48.94
COC1=CC=C(Br)C(F)=C1S(=O)(=O)[N-]C1CC(CC(=O)[O-])C1	REAL300017086532	1	35	-2.0	-116.77	330.95	4.93	-111.84
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(OCCF)C=C2)C1	REAL300017086533	0	39	-1.0	-52.44	341.17	4.56	-47.88
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)NC3CC(CC(=O)[O-])C3)=CC=C21	REAL300017086534	0	46	-1.0	-51.55	388.13	5.70	-45.85
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(F)C(Cl)=C2F)C1	REAL300017086535	0	32	-1.0	-49.19	311.13	4.79	-44.40
O=C([O-])CC1CC([N-]S(=O)(=O)C2=CC=C(F)C(Cl)=C2F)C1	REAL300017086535	1	31	-2.0	-109.03	306.63	4.54	-104.49
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)O1	REAL300017086536	0	38	-1.0	-60.65	347.18	0.48	-60.17
CN1C=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(C2=CC=CC=C2)=N1	REAL300017086537	0	42	-1.0	-55.87	356.68	5.62	-50.25
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(NC(=O)C(F)(F)F)C=N2)C1	REAL300017086538	0	38	-1.0	-50.24	352.19	1.77	-48.47
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O=C([O-])CC1CC(NS(=O)(=O)C=CC2=CC=CC(Br)=C2)C1	REAL300017086540	0	36	-1.0	-48.17	336.73	5.99	-42.18
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O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(C3CC3)S2)C1	REAL300017086542	0	36	-1.0	-48.85	327.06	5.51	-43.34
COC(=O)C1CCCCN1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086543	0	43	-1.0	-53.83	343.42	4.78	-49.05
CC1(C)CCC(C)(C)C2=CC(S(=O)(=O)NC3CC(CC(=O)[O-])C3)=CC=C21	REAL300017086544	0	54	-1.0	-50.07	412.82	8.37	-41.70
N#CC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017086545	0	35	-1.0	-52.97	328.70	5.00	-47.97
COC1=CC=C(C=C(C)S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086546	0	43	-1.0	-49.54	356.75	5.04	-44.50
COC(=O)C=CC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086547	0	42	-1.0	-52.79	369.91	6.09	-46.70
CCOC(=O)C1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=NN1	REAL300017086548	0	38	-1.0	-50.15	343.19	1.99	-48.16
CCOC(=O)C1=N[N-]C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086548	1	37	-2.0	-98.65	339.44	1.86	-96.79
CCOC(=O)C1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=N[N-]1	REAL300017086548	1	37	-2.0	-98.65	339.49	1.86	-96.79
COC1=CSC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1OC	REAL300017086549	0	37	-1.0	-50.76	337.13	2.87	-47.89
CC1(C)[C@@H]2CC[C@@]1(C)CN(C(=O)NC1CC(CC(=O)[O-])C1)C2	REAL300017086550	0	49	-1.0	-52.20	349.69	8.79	-43.41
O=C([O-])CC1CC(NS(=O)(=O)N2C[C@@H]3CCCC[C@@H]3C2)C1	REAL300017086551	0	44	-1.0	-46.77	343.60	4.63	-42.14
CN(CCC1=CC=CC=C1)S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086552	0	43	-1.0	-48.11	362.11	6.03	-42.08
O=C([O-])CC1CC(NC(=O)N(C2=CC=CC=C2)C2=CC=CC=C2)C1	REAL300017086553	0	43	-1.0	-52.50	357.71	10.98	-41.52
O=C([O-])CC1CC(NC(=O)N2CCC(CC3=CC=CC=C3)CC2)C1	REAL300017086554	0	49	-1.0	-49.81	378.59	10.41	-39.40
CC(C)(C)OC(=O)N1CCN(C(=O)NC2CC(CC(=O)[O-])C2)CC1	REAL300017086555	0	50	-1.0	-51.37	383.34	6.96	-44.41
CN(C(=O)NC1CC(CC(=O)[O-])C1)C1CCS(=O)(=O)C1	REAL300017086556	0	39	-1.0	-55.62	320.12	2.89	-52.73
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)NC1CC(CC(=O)[O-])C1	REAL300017086557	0	51	-1.0	-51.89	397.48	7.49	-44.40
COC(=O)C1CN(C(=O)NC2CC(CC(=O)[O-])C2)CCO1	REAL300017086558	0	40	-1.0	-52.56	327.41	5.25	-47.31
COC1=C(Br)C=CC(F)=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086559	0	36	-1.0	-48.94	335.98	5.40	-43.54
COC1=C(Br)C=CC(F)=C1S(=O)(=O)[N-]C1CC(CC(=O)[O-])C1	REAL300017086559	1	35	-2.0	-114.53	333.28	5.18	-109.35
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC(Cl)=C2OC(F)F)C1	REAL300017086560	0	36	-1.0	-52.62	332.01	4.94	-47.68
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(F)C(OC(F)F)=C2)C1	REAL300017086561	0	36	-1.0	-50.95	328.73	3.84	-47.11
CN1N=C2C=CC=CC2=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086562	0	38	-1.0	-52.58	326.64	4.20	-48.38
CN1C=CC2=CC(S(=O)(=O)NC3CC(CC(=O)[O-])C3)=CC=C21	REAL300017086563	0	39	-1.0	-52.55	337.25	5.94	-46.61
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC(F)=C2C(F)(F)F)C1	REAL300017086564	0	35	-1.0	-55.95	312.68	5.71	-50.24
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(Cl)=C3OCCCOC3=C2)C1	REAL300017086565	0	41	-1.0	-49.41	362.41	4.68	-44.73
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(Cl)=C(Cl)S2)C1	REAL300017086566	0	29	-1.0	-48.10	309.05	4.27	-43.83
O=C([O-])CC1CC([N-]S(=O)(=O)C2=CC(Cl)=C(Cl)S2)C1	REAL300017086566	1	28	-2.0	-100.55	304.17	4.04	-96.51
CN1N=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1Cl	REAL300017086567	0	32	-1.0	-49.49	293.53	1.86	-47.63
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086568	0	45	-1.0	-54.48	374.69	6.54	-47.94
CC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC2=C1N(C)C(=O)C2(C)C	REAL300017086569	0	49	-1.0	-52.35	401.58	6.11	-46.24
O=C([O-])CC1CC(NS(=O)(=O)C2=C(Cl)N=C3C=C(Cl)C=CN32)C1	REAL300017086570	0	35	-1.0	-52.61	337.78	5.50	-47.11
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(C(=O)C(F)F)C=C2)C1	REAL300017086571	0	37	-1.0	-52.53	335.92	4.87	-47.66
COC(=O)[C@@H]1CCCN1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086572	0	40	-1.0	-60.80	335.05	3.92	-56.88
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC(OC3=CC=CC=C3)=C2)C1	REAL300017086573	0	43	-1.0	-50.97	373.67	7.12	-43.85
CC(F)(F)C1=CC=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086574	0	38	-1.0	-53.74	318.07	6.11	-47.63
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C3NC(=O)C(F)(F)C3=C2)C1	REAL300017086575	0	37	-1.0	-51.66	338.41	2.76	-48.90
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(Cl)C3=NSN=C32)C1	REAL300017086576	0	33	-1.0	-51.63	325.10	2.96	-48.67
COCN1N=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086577	0	36	-1.0	-53.24	316.34	0.44	-52.80
CC1=CC(Cl)=NC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086578	0	34	-1.0	-51.69	311.07	3.66	-48.03
C=C(C)COC1=CC=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086579	0	43	-1.0	-50.43	366.93	5.82	-44.61
CCN1C=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(C2CC2)=N1	REAL300017086580	0	42	-1.0	-52.71	362.31	4.89	-47.82
CC1=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C2=NSN=C2C=C1	REAL300017086581	0	36	-1.0	-58.11	321.99	3.56	-54.55
O=C([O-])CC1CC(NS(=O)(=O)C2=CC3=CC=C(Cl)C=C3C=C2)C1	REAL300017086582	0	38	-1.0	-49.31	346.18	6.97	-42.34
CC(=O)OC1CCN(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C1	REAL300017086583	0	40	-1.0	-53.48	341.35	3.26	-50.22
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(Cl)=CC(C3=CC=CC=C3)=C2)C1	REAL300017086584	0	42	-1.0	-49.22	374.47	8.12	-41.10
CCC1=CC(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=CC=C1Br	REAL300017086585	0	38	-1.0	-48.37	342.31	6.07	-42.30
CC1=NN(C2CCCC2)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086586	0	45	-1.0	-50.65	370.01	5.34	-45.31
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(Cl)=CS2)C1	REAL300017086587	0	29	-1.0	-48.03	292.05	3.71	-44.32
COCCC1=CC=C(OC)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086588	0	46	-1.0	-52.33	379.86	4.56	-47.77
O=C([O-])CC1CC(NS(=O)(=O)C2=CC3=CC=CC=C3C=C2Cl)C1	REAL300017086589	0	38	-1.0	-52.15	342.08	7.04	-45.11
CN1N=C2CCOCC2=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086590	0	40	-1.0	-51.85	330.66	1.84	-50.01
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC=C2C2CC2)C1	REAL300017086591	0	39	-1.0	-49.03	326.44	6.40	-42.63
CC1(C)CCN(S(=O)(=O)NC2CC(CC(=O)[O-])C2)CC1	REAL300017086592	0	43	-1.0	-48.02	333.26	4.15	-43.87
CC(=O)OCC1CCN(S(=O)(=O)NC2CC(CC(=O)[O-])C2)CC1	REAL300017086593	0	46	-1.0	-54.77	376.13	4.84	-49.93
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086594	0	46	-1.0	-55.31	391.84	4.86	-50.45
O=C([O-])CC1CC(NS(=O)(=O)N2CCN(CC(F)F)CC2)C1	REAL300017086595	0	42	-1.0	-51.28	339.24	1.53	-49.75
COC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(C)=N1	REAL300017086596	0	38	-1.0	-49.52	326.01	1.67	-47.85
COC1=NC=C(C)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086597	0	38	-1.0	-51.13	331.06	1.97	-49.16
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(OC3CCOCC3)C=C2)C1	REAL300017086598	0	47	-1.0	-50.78	385.14	4.57	-46.21
COC1=NC=C(Cl)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086599	0	35	-1.0	-48.84	326.36	1.81	-47.03
COC1=NC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C	REAL300017086600	0	38	-1.0	-49.56	330.87	1.60	-47.96
CC(C)CN1C=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=N1	REAL300017086601	0	41	-1.0	-52.28	350.95	4.29	-47.99
CC1=NN(C(C)C)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086602	0	41	-1.0	-52.29	333.79	3.43	-48.86
O=C([O-])CC1CC(NS(=O)(=O)C2=CSC(C(F)(F)F)=N2)C1	REAL300017086603	0	31	-1.0	-53.22	308.67	2.29	-50.93
N#CC1=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)SC=C1	REAL300017086604	0	30	-1.0	-57.28	293.58	3.37	-53.91
O=C([O-])CC1CC(NS(=O)(=O)C=CC2=CC=C(Cl)C=C2Cl)C1	REAL300017086605	0	36	-1.0	-47.49	346.40	6.31	-41.18
CC(C)N1N=CC=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086606	0	38	-1.0	-50.55	325.69	3.44	-47.11
COC(=O)C1=NC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1C	REAL300017086607	0	40	-1.0	-50.98	350.35	3.56	-47.42
N#CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086608	0	35	-1.0	-56.15	321.39	6.07	-50.08
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=NN2CC2CC2)C1	REAL300017086609	0	39	-1.0	-50.00	331.50	4.10	-45.90
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=NN2C2=CC=CC=C2)C1	REAL300017086610	0	39	-1.0	-54.19	334.42	5.49	-48.70
COC1=NOC(CS(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086611	0	35	-1.0	-53.07	314.99	0.47	-52.60
O=C([O-])CC1CC(NS(=O)(=O)N2CCC3=CC=CN=C32)C1	REAL300017086612	0	37	-1.0	-56.10	318.36	4.59	-51.51
CC1=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=NN1C(C)C	REAL300017086613	0	41	-1.0	-49.18	346.49	3.99	-45.19
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC(C3CC3(F)F)=C2)C1	REAL300017086614	0	39	-1.0	-50.14	343.12	6.39	-43.75
O=C([O-])CC1CC(NS(=O)(=O)C2=CN=CC(C(F)F)=C2)C1	REAL300017086615	0	34	-1.0	-51.04	310.88	3.22	-47.82
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C1	REAL300017086616	0	46	-1.0	-50.67	392.84	7.76	-42.91
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(C3CC3(F)F)C=C2)C1	REAL300017086617	0	39	-1.0	-50.88	344.77	6.43	-44.45
O=C([O-])CC1CC(NC(=O)N2CCC(C(F)(F)F)CC2)C1	REAL300017086618	0	39	-1.0	-49.04	317.84	7.12	-41.92
O=C([O-])CC1CC(NS(=O)(=O)C2=CNC3=CC(Cl)=CC=C23)C1	REAL300017086619	0	36	-1.0	-52.77	334.43	4.63	-48.14
O=C([O-])CC1CC(NC(=O)N2CC=C(Br)CC2)C1	REAL300017086620	0	34	-1.0	-49.17	293.81	6.74	-42.43
O=C([O-])CC1CC(NS(=O)(=O)C2=CC(C(F)F)=CC=C2F)C1	REAL300017086621	0	35	-1.0	-52.56	323.31	5.16	-47.40
CN(C1CCS(=O)(=O)C1)S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086622	0	40	-1.0	-57.31	339.72	-0.04	-57.35
O=C([O-])CC1CC(NS(=O)(=O)N2CC3CCC(C2)O3)C1	REAL300017086623	0	39	-1.0	-48.56	314.53	2.32	-46.24
N#CC1CCN(S(=O)(=O)NC2CC(CC(=O)[O-])C2)CC1	REAL300017086624	0	38	-1.0	-51.43	321.52	3.69	-47.74
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C3CC(C(=O)[O-])CC3=C2)C1	REAL300017086625	0	41	-2.0	-112.76	357.44	6.63	-106.13
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=CC=C2C2CC2(F)F)C1	REAL300017086626	0	39	-1.0	-50.55	338.86	6.56	-43.99
CC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(Cl)=C1Cl	REAL300017086627	0	35	-1.0	-52.73	330.66	5.80	-46.93
O=C([O-])CC1CC(NS(=O)(=O)C2=CC=C(OC(F)(F)F)C=C2F)C1	REAL300017086628	0	36	-1.0	-47.13	327.10	3.74	-43.39
O=C([O-])CC1CC(NS(=O)(=O)C2=C(F)N(C3=CC=CC=C3)N=C2)C1	REAL300017086629	0	39	-1.0	-51.72	346.81	5.09	-46.63
O=C([O-])CC1CC([N-]S(=O)(=O)C2=C(F)N(C3=CC=CC=C3)N=C2)C1	REAL300017086629	1	38	-2.0	-113.48	347.03	5.00	-108.48
COC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C(C(F)F)=C1	REAL300017086630	0	39	-1.0	-49.31	331.59	4.06	-45.25
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)NC1CC(CC(=O)[O-])C1	REAL300017086631	0	38	-1.0	-48.79	348.74	2.32	-46.47
CC1=CC=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C2=NC=CC=C12	REAL300017086632	0	40	-1.0	-55.50	332.70	5.94	-49.56
O=C([O-])CC1CC(NC(=O)N2CC(OCC3=CC=CC=C3)C2)C1	REAL300017086633	0	44	-1.0	-50.80	366.18	7.52	-43.28
CC(C)(C)OC(=O)NC1CN(C(=O)NC2CC(CC(=O)[O-])C2)C1	REAL300017086634	0	47	-1.0	-53.03	377.03	4.30	-48.73
CC(=O)OCC1CCN(C(=O)NC2CC(CC(=O)[O-])C2)CC1	REAL300017086635	0	45	-1.0	-52.83	357.55	7.79	-45.04
O=C([O-])CC1CC(NS(=O)(=O)N2CC=C(Br)CC2)C1	REAL300017086636	0	35	-1.0	-48.91	311.67	3.76	-45.15
CCC1=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C(C(=O)[O-])O1	REAL300017086637	0	37	-2.0	-105.01	336.61	4.63	-100.38
CC1=CC=C(OC(C)C)C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)=C1	REAL300017086638	0	45	-1.0	-51.29	363.01	6.34	-44.95
CC1=C(S(=O)(=O)NC2CC(CC(=O)[O-])C2)C=C(Cl)S1	REAL300017086639	0	32	-1.0	-45.71	308.99	4.64	-41.07
O=C([O-])CC1CC(NS(=O)(=O)C2=CNC3=CC(C(F)(F)F)=CC=C23)C1	REAL300017086640	0	39	-1.0	-53.13	356.33	5.13	-48.00
O=C([O-])CC1CC(NS(=O)(=O)C2=C3CCCCN3N=C2)C1	REAL300017086641	0	39	-1.0	-52.09	327.70	3.52	-48.57
CC(C)COC[C@H](NS(=O)(=O)C1=CN(C)N=C1)C(=O)[O-]	REAL300017086642	0	38	-1.0	-47.45	334.19	1.57	-45.88
CCN1C=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017086643	0	44	-2.0	-115.17	388.05	4.67	-110.50
CC(C)COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1C(C)C)C(=O)[O-]	REAL300017086644	0	49	-2.0	-115.34	409.05	6.41	-108.93
CC(C)COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCCC2)C(=O)[O-]	REAL300017086645	0	50	-2.0	-114.87	410.06	6.97	-107.90
CC(C)COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCC2)C(=O)[O-]	REAL300017086646	0	47	-2.0	-115.08	399.26	6.28	-108.80
CC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1	REAL300017086647	0	41	-1.0	-46.59	351.06	4.53	-42.06
CC(C)COC[C@H](NS(=O)(=O)C1=CC(F)=CC(Cl)=C1)C(=O)[O-]	REAL300017086648	0	38	-1.0	-41.54	352.79	4.45	-37.09
CC(C)COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Cl)C(=O)[O-]	REAL300017086649	0	40	-2.0	-112.03	373.37	5.00	-107.03
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017086650	0	40	-2.0	-116.14	372.55	4.84	-111.30
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017086651	0	40	-2.0	-119.54	360.03	4.45	-115.09
CC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017086652	0	43	-2.0	-119.96	376.04	4.98	-114.98
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C(=O)[O-]	REAL300017086653	0	40	-2.0	-108.51	358.10	4.42	-104.09
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1C	REAL300017086654	0	46	-2.0	-113.89	390.04	5.84	-108.05
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(CC(=O)[O-])S1)C(=O)[O-]	REAL300017086655	0	40	-2.0	-102.88	374.60	4.40	-98.48
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086656	0	43	-2.0	-110.62	369.32	5.20	-105.42
CC(C)COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CS1)C(=O)[O-]	REAL300017086657	0	37	-2.0	-109.72	353.21	3.49	-106.23
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086658	0	46	-2.0	-111.68	388.73	6.17	-105.51
CC(C)COC[C@H](NS(=O)(=O)C1=CN(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017086659	0	41	-2.0	-113.66	364.76	3.77	-109.89
CC1=C(C(=O)[O-])SC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1	REAL300017086660	0	40	-2.0	-110.78	369.13	4.14	-106.64
CC1=C(C(=O)[O-])C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C(C)O1	REAL300017086661	0	43	-2.0	-124.13	370.66	4.72	-119.41
CC(C)COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1Cl)C(=O)[O-]	REAL300017086662	0	40	-2.0	-101.71	378.10	5.02	-96.69
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086663	0	43	-2.0	-116.43	366.96	5.16	-111.27
CCC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017086664	0	46	-2.0	-120.90	394.25	5.64	-115.26
CC1=CC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=CC=C1C(=O)[O-]	REAL300017086665	0	43	-2.0	-108.60	376.03	5.00	-103.60
CC(C)COC[C@H](NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)C(=O)[O-]	REAL300017086666	0	52	-1.0	-56.83	430.62	10.53	-46.30
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(S(N)(=O)=O)C=C1)C(=O)[O-]	REAL300017086667	0	43	-1.0	-53.07	385.80	-1.15	-54.22
CC(C)COC[C@H](NS(=O)(=O)CC1=CC=CC=C1C#N)C(=O)[O-]	REAL300017086668	0	42	-1.0	-51.98	369.27	4.75	-47.23
CC1=CC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017086669	0	46	-1.0	-46.37	391.31	5.59	-40.78
CC1=CC([N+](=O)[O-])=CC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1C	REAL300017086670	0	46	-1.0	-44.44	389.93	5.95	-38.49
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2OCCOC2=C1)C(=O)[O-]	REAL300017086671	0	44	-1.0	-49.44	374.13	3.01	-46.43
CC(C)COC[C@H](NS(=O)(=O)C=CC1=CC=CC=C1)C(=O)[O-]	REAL300017086672	0	42	-1.0	-50.23	363.47	5.08	-45.15
CC(C)COC[C@H](NS(=O)(=O)C1=CN(C)C(=O)N(C)C1=O)C(=O)[O-]	REAL300017086673	0	44	-1.0	-54.68	377.36	2.90	-51.78
CC(C)COC[C@H]([N-]S(=O)(=O)C1=CN(C)C(=O)N(C)C1=O)C(=O)[O-]	REAL300017086673	1	43	-2.0	-135.27	369.18	3.18	-132.09
CC1=NN(C)C(C)=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086674	0	44	-1.0	-50.81	367.98	2.93	-47.88
CC1=NNC(C)=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086675	0	41	-1.0	-48.31	347.63	1.72	-46.59
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)OC2=C1)C(=O)[O-]	REAL300017086676	0	41	-1.0	-45.19	361.40	1.36	-43.83
CC(C)COC[C@H](NS(=O)(=O)CC1=CC=CC=C1)C(=O)[O-]	REAL300017086677	0	41	-1.0	-46.54	350.90	4.51	-42.03
COC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1	REAL300017086678	0	42	-1.0	-47.54	361.06	3.19	-44.35
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017086679	0	40	-1.0	-53.31	348.90	5.37	-47.94
CCOC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1	REAL300017086680	0	45	-1.0	-47.47	382.91	4.12	-43.35
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(F)C=C1F)C(=O)[O-]	REAL300017086681	0	38	-1.0	-45.89	329.80	3.59	-42.30
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(F)C=C1)C(=O)[O-]	REAL300017086682	0	38	-1.0	-43.81	337.97	3.96	-39.85
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC(F)=C1)C(=O)[O-]	REAL300017086683	0	38	-1.0	-44.20	336.06	3.93	-40.27
CC1=CC(C)=C(C)C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1C	REAL300017086684	0	50	-1.0	-46.66	390.19	6.50	-40.16
CC1=CC(C)=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C(C)=C1	REAL300017086685	0	47	-1.0	-47.40	378.72	6.10	-41.30
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086686	0	53	-1.0	-45.47	417.01	6.96	-38.51
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017086687	0	38	-1.0	-42.24	361.58	4.84	-37.40
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(F)C(F)=C1)C(=O)[O-]	REAL300017086688	0	38	-1.0	-43.34	342.36	3.98	-39.36
CC(C)COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1Cl)C(=O)[O-]	REAL300017086689	0	38	-1.0	-56.18	361.87	4.95	-51.23
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017086690	0	41	-1.0	-43.82	368.39	4.86	-38.96
CC1=CC=CC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1	REAL300017086691	0	41	-1.0	-47.67	352.97	4.56	-43.11
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017086692	0	41	-1.0	-46.63	351.29	5.26	-41.37
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC=C1F)C(=O)[O-]	REAL300017086693	0	38	-1.0	-49.62	323.39	3.53	-46.09
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300017086694	0	38	-1.0	-44.00	346.38	4.38	-39.62
CC(=O)C1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1	REAL300017086695	0	43	-1.0	-48.83	370.88	4.28	-44.55
CC1=CC=C(C)C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1	REAL300017086696	0	44	-1.0	-45.14	362.20	5.30	-39.84
CC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1C	REAL300017086697	0	44	-1.0	-48.22	369.74	5.10	-43.12
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(C#N)C(F)=C1)C(=O)[O-]	REAL300017086698	0	39	-1.0	-42.45	356.37	4.29	-38.16
CC(C)COC[C@H](NS(=O)(=O)CCC1CCOCC1)C(=O)[O-]	REAL300017086699	0	48	-1.0	-43.80	384.32	3.09	-40.71
CC1=CC(C)=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])S1	REAL300017086700	0	41	-1.0	-47.32	361.67	4.52	-42.80
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2C(=O)CCCC2=C1)C(=O)[O-]	REAL300017086701	0	47	-1.0	-48.93	394.49	5.46	-43.47
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(Cl)C2=NON=C21)C(=O)[O-]	REAL300017086702	0	39	-1.0	-50.05	352.31	3.52	-46.53
CC(C)COC[C@H](NS(=O)(=O)CC1=CC=C(C(F)F)C=C1)C(=O)[O-]	REAL300017086703	0	44	-1.0	-47.26	388.06	5.51	-41.75
CC(C)COC[C@H](NS(=O)(=O)C1=CN(C)N=C1C(F)(F)F)C(=O)[O-]	REAL300017086704	0	41	-1.0	-50.62	366.35	2.75	-47.87
CC(C)COC[C@H]([N-]S(=O)(=O)C1=CN(C)N=C1C(F)(F)F)C(=O)[O-]	REAL300017086704	1	40	-2.0	-131.83	368.15	2.36	-129.47
CC1=CC=CC(C)=C1CS(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086705	0	47	-1.0	-46.46	380.87	5.76	-40.70
CC(C)COC[C@H](NS(=O)(=O)C1=CC(Cl)=C(F)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017086706	0	40	-1.0	-42.83	366.16	5.83	-37.00
CC(C)COC[C@H]([N-]S(=O)(=O)C1=CC(Cl)=C(F)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017086706	1	39	-2.0	-124.47	371.03	5.75	-118.72
COC(=O)C1=CC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C(F)C=C1C	REAL300017086707	0	47	-1.0	-46.64	395.36	4.75	-41.89
CC(C)COC[C@H](NS(=O)(=O)C1=C(F)C=CS1)C(=O)[O-]	REAL300017086708	0	35	-1.0	-40.26	317.07	2.58	-37.68
CC(C)COC[C@H]([N-]S(=O)(=O)C1=C(F)C=CS1)C(=O)[O-]	REAL300017086708	1	34	-2.0	-141.39	322.70	3.18	-138.21
CC(C)COC[C@H](NS(=O)(=O)CCC1CCOC1)C(=O)[O-]	REAL300017086709	0	45	-1.0	-45.45	369.43	2.36	-43.09
COC(CS(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C1=CC=CC=C1	REAL300017086710	0	48	-1.0	-47.60	405.53	4.90	-42.70
CC(C)COC[C@H](NS(=O)(=O)CC1CCCCC1(F)F)C(=O)[O-]	REAL300017086711	0	47	-1.0	-49.66	383.90	5.03	-44.63
CC(C)COC[C@H](NS(=O)(=O)CCOCC1=CC=CC=C1)C(=O)[O-]	REAL300017086712	0	48	-1.0	-48.46	409.41	4.63	-43.83
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC2=C(Cl)C=CN=C12)C(=O)[O-]	REAL300017086713	0	43	-1.0	-48.94	369.18	5.33	-43.61
CCOC(=O)C1=CC=C(CS(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1	REAL300017086714	0	50	-1.0	-46.18	430.56	6.17	-40.01
CC(C)COC[C@H](NS(=O)(=O)CC1CC(F)(F)C1)C(=O)[O-]	REAL300017086715	0	41	-1.0	-41.94	354.43	3.80	-38.14
COC1=CC(C(F)(F)F)=CC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1	REAL300017086716	0	45	-1.0	-45.09	398.20	4.17	-40.92
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(C2CC2)C=C1)C(=O)[O-]	REAL300017086717	0	45	-1.0	-46.35	378.87	5.96	-40.39
COC1=CC=C2C=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])CCC2=C1	REAL300017086718	0	50	-1.0	-49.02	415.40	5.59	-43.43
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(OC2CC2)C=C1)C(=O)[O-]	REAL300017086719	0	46	-1.0	-48.29	392.08	4.86	-43.43
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(F)C(Cl)=C1)C(=O)[O-]	REAL300017086720	0	38	-1.0	-43.39	354.17	4.46	-38.93
CC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1	REAL300017086721	0	43	-1.0	-52.99	374.33	4.37	-48.62
CC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C(C)=C1	REAL300017086722	0	44	-1.0	-46.36	365.94	5.42	-40.94
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC(Cl)=C1Cl)C(=O)[O-]	REAL300017086723	0	38	-1.0	-55.51	360.33	4.90	-50.61
COC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017086724	0	44	-1.0	-47.23	385.16	4.60	-42.63
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(C(C)(C)C)C=C1)C(=O)[O-]	REAL300017086725	0	50	-1.0	-46.85	405.87	6.18	-40.67
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(C(C)C)C=C1)C(=O)[O-]	REAL300017086726	0	47	-1.0	-46.54	389.88	5.79	-40.75
CCC(C)C1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1	REAL300017086727	0	50	-1.0	-46.05	408.33	6.45	-39.60
CC(C)COC[C@H](NS(=O)(=O)C1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017086728	0	38	-1.0	-46.50	351.73	5.11	-41.39
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(Cl)S1)C(=O)[O-]	REAL300017086729	0	35	-1.0	-43.47	340.53	3.51	-39.96
CCCC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1	REAL300017086730	0	47	-1.0	-46.85	395.95	6.11	-40.74
COC1=CC=CC=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086731	0	42	-1.0	-47.27	343.78	3.70	-43.57
COC1=CC=C(NC(C)=O)C=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086732	0	49	-1.0	-54.27	400.31	2.75	-51.52
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(F)C(F)=C1F)C(=O)[O-]	REAL300017086733	0	38	-1.0	-49.29	337.17	3.68	-45.61
CC(C)COC[C@H]([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1F)C(=O)[O-]	REAL300017086733	1	37	-2.0	-133.52	342.50	4.31	-129.21
CC(C)COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1)C(=O)[O-]	REAL300017086734	0	38	-1.0	-41.82	363.11	4.89	-36.93
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC=C1Cl)C(=O)[O-]	REAL300017086735	0	38	-1.0	-45.55	339.46	4.34	-41.21
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC(Br)=C1)C(=O)[O-]	REAL300017086736	0	38	-1.0	-43.98	350.94	4.48	-39.50
CC(C)COC[C@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1F)C(=O)[O-]	REAL300017086737	0	37	-2.0	-140.88	337.87	3.79	-137.09
CC(C)COC[C@H](NS(=O)(=O)C1=C(F)C=CC=C1F)C(=O)[O-]	REAL300017086737	1	38	-1.0	-50.06	339.71	4.16	-45.90
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(Cl)N=C1)C(=O)[O-]	REAL300017086738	0	37	-1.0	-44.52	341.51	2.51	-42.01
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC(C#N)=C1)C(=O)[O-]	REAL300017086739	0	39	-1.0	-44.42	352.40	4.28	-40.14
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(C#N)C=C1)C(=O)[O-]	REAL300017086740	0	39	-1.0	-42.62	350.48	4.25	-38.37
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1F)C(=O)[O-]	REAL300017086741	0	38	-1.0	-45.56	340.13	4.05	-41.51
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC=C1C#N)C(=O)[O-]	REAL300017086742	0	39	-1.0	-49.82	349.48	4.18	-45.64
CC1=CC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=CC=C1Br	REAL300017086743	0	41	-1.0	-43.61	369.16	5.04	-38.57
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC=C1Br)C(=O)[O-]	REAL300017086744	0	38	-1.0	-44.96	342.34	4.50	-40.46
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL300017086745	0	42	-1.0	-43.33	377.55	3.68	-39.65
CC1=C(C)C(C)=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C(C)=C1C	REAL300017086746	0	53	-1.0	-49.78	405.28	6.95	-42.83
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2OCCCOC2=C1)C(=O)[O-]	REAL300017086747	0	47	-1.0	-47.22	394.37	3.83	-43.39
CC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017086748	0	43	-1.0	-49.71	375.76	5.08	-44.63
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(Br)S1)C(=O)[O-]	REAL300017086749	0	35	-1.0	-43.63	345.16	3.62	-40.01
CC1=CC(C(C)(C)C)=CC(C)=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086750	0	56	-1.0	-47.61	433.53	7.75	-39.86
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(C2CCCCC2)C=C1)C(=O)[O-]	REAL300017086751	0	54	-1.0	-47.37	433.43	7.70	-39.67
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1)C(=O)[O-]	REAL300017086752	0	41	-1.0	-43.32	370.29	4.89	-38.43
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2CCCCC2=C1)C(=O)[O-]	REAL300017086753	0	48	-1.0	-48.72	394.29	6.38	-42.34
COC1=CC=C(OC)C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1	REAL300017086754	0	46	-1.0	-47.65	371.12	3.28	-44.37
COC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1OC	REAL300017086755	0	46	-1.0	-50.21	390.30	3.10	-47.11
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2CCCC2=C1)C(=O)[O-]	REAL300017086756	0	45	-1.0	-47.92	375.16	5.77	-42.15
CC1=NOC(C)=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086757	0	40	-1.0	-46.82	344.64	2.86	-43.96
COC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C(OC)=C1	REAL300017086758	0	46	-1.0	-48.42	373.13	2.99	-45.43
CC(C)COC[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2CC1)C(=O)[O-]	REAL300017086759	0	46	-1.0	-49.13	385.95	6.29	-42.84
CC1=CC(Cl)=C(C)C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1Cl	REAL300017086760	0	44	-1.0	-44.85	386.47	6.22	-38.63
CCC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1	REAL300017086761	0	44	-1.0	-46.23	372.55	5.30	-40.93
CC(C)COC[C@H](NS(=O)(=O)C1=CC(F)=CC=C1F)C(=O)[O-]	REAL300017086762	0	38	-1.0	-45.33	330.94	3.61	-41.72
CC(C)COC[C@H]([N-]S(=O)(=O)C1=CC(F)=CC=C1F)C(=O)[O-]	REAL300017086762	1	37	-2.0	-138.82	336.34	4.25	-134.57
COC1=CC=C(C)C=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086763	0	45	-1.0	-47.72	365.39	4.54	-43.18
CC1=CC=C(Br)C=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086764	0	41	-1.0	-43.46	365.19	5.36	-38.10
COC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1NC(C)=O	REAL300017086765	0	49	-1.0	-56.48	416.19	2.20	-54.28
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)CCC2=C1)C(=O)[O-]	REAL300017086766	0	46	-1.0	-45.55	389.47	3.05	-42.50
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)NC2=C1)C(=O)[O-]	REAL300017086767	0	42	-1.0	-46.24	367.31	0.71	-45.53
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)CC2=C1)C(=O)[O-]	REAL300017086768	0	43	-1.0	-45.84	373.34	2.35	-43.49
CCOC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1OCC	REAL300017086769	0	52	-1.0	-49.58	432.09	4.90	-44.68
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1)C(=O)[O-]	REAL300017086770	0	38	-1.0	-44.12	348.30	4.41	-39.71
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(Br)C=C1)C(=O)[O-]	REAL300017086771	0	38	-1.0	-44.12	352.86	4.52	-39.60
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1)C(=O)[O-]	REAL300017086772	0	40	-1.0	-43.04	359.79	4.56	-38.48
CC(C)COC[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2C=C1)C(=O)[O-]	REAL300017086773	0	44	-1.0	-49.76	377.26	6.18	-43.58
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC=C1)C(=O)[O-]	REAL300017086774	0	38	-1.0	-46.83	331.55	3.89	-42.94
CC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1	REAL300017086775	0	45	-1.0	-50.91	386.03	2.73	-48.18
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017086776	0	40	-1.0	-47.21	357.87	4.53	-42.68
CC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086777	0	43	-1.0	-43.15	369.15	5.31	-37.84
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CS1)C(=O)[O-]	REAL300017086778	0	35	-1.0	-45.56	323.25	2.90	-42.66
CC(C)COC[C@H](NS(=O)(=O)C1=CC2=CC(F)=CC=C2O1)C(=O)[O-]	REAL300017086779	0	41	-1.0	-49.11	367.74	4.34	-44.77
CC(C)COC[C@H]([N-]S(=O)(=O)C1=CC2=CC(F)=CC=C2O1)C(=O)[O-]	REAL300017086779	1	40	-2.0	-134.98	360.60	4.58	-130.40
CC(C)COC[C@H](NS(=O)(=O)C1=C(Cl)C2=CC=CC=C2S1)C(=O)[O-]	REAL300017086780	0	41	-1.0	-46.75	371.13	5.52	-41.23
CC(C)COC[C@H]([N-]S(=O)(=O)C1=C(Cl)C2=CC=CC=C2S1)C(=O)[O-]	REAL300017086780	1	40	-2.0	-142.04	375.73	6.19	-135.85
CC(C)COC[C@H](NS(=O)(=O)CC1=CC=CC(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017086781	0	47	-1.0	-53.66	411.59	2.03	-51.63
CC(C)COC[C@H](NS(=O)(=O)C1=C2OC=CC2=CC=C1)C(=O)[O-]	REAL300017086782	0	41	-1.0	-50.79	346.84	4.03	-46.76
CC(C)COC[C@H](NS(=O)(=O)CCC1CCCC1)C(=O)[O-]	REAL300017086783	0	47	-1.0	-44.87	379.68	4.94	-39.93
CC(C)COC[C@H](NS(=O)(=O)CCC1CCCCC1)C(=O)[O-]	REAL300017086784	0	50	-1.0	-45.28	396.18	5.53	-39.75
CC(C)COC[C@H](NS(=O)(=O)C1=CNN=C1Cl)C(=O)[O-]	REAL300017086785	0	35	-1.0	-49.15	313.51	0.13	-49.02
CC(C)COC[C@H]([N-]S(=O)(=O)C1=CNN=C1Cl)C(=O)[O-]	REAL300017086785	1	34	-2.0	-131.02	322.70	0.93	-130.09
CC1=CC2=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C2C=C1	REAL300017086786	0	47	-1.0	-49.56	396.94	6.80	-42.76
CC(C)COC[C@H](NS(=O)(=O)C1=C(Cl)C=CS1)C(=O)[O-]	REAL300017086787	0	35	-1.0	-39.59	326.77	2.99	-36.60
CC(C)COC[C@H]([N-]S(=O)(=O)C1=C(Cl)C=CS1)C(=O)[O-]	REAL300017086787	1	34	-2.0	-129.48	337.49	2.98	-126.50
CC1=CSC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1	REAL300017086788	0	38	-1.0	-46.00	345.13	3.55	-42.45
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(NC(=O)C(C)C)C=C1)C(=O)[O-]	REAL300017086789	0	51	-1.0	-50.74	427.57	4.25	-46.49
CC(C)COC[C@H](NS(=O)(=O)CC1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017086790	0	41	-1.0	-50.57	369.69	4.99	-45.58
CC(C)COC[C@H](NS(=O)(=O)C1=C(F)C2=CC=CC=C2C=C1)C(=O)[O-]	REAL300017086791	0	44	-1.0	-53.50	368.34	5.77	-47.73
CCC1=CC(CC)=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C(CC)=C1	REAL300017086792	0	56	-1.0	-45.01	425.03	8.25	-36.76
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2CCOC2=C1)C(=O)[O-]	REAL300017086793	0	43	-1.0	-50.19	367.37	3.74	-46.45
CC1=CC([N+](=O)[O-])=C(C)C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1	REAL300017086794	0	46	-1.0	-45.72	385.08	5.80	-39.92
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2OCCC(=O)C2=C1)C(=O)[O-]	REAL300017086795	0	45	-1.0	-52.05	387.56	3.66	-48.39
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2SC(Cl)=NC2=C1)C(=O)[O-]	REAL300017086796	0	40	-1.0	-47.38	377.83	3.78	-43.60
COC1=CC(OC)=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1Cl	REAL300017086797	0	46	-1.0	-44.74	387.15	3.86	-40.88
COC1=CC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=CC=C1Cl	REAL300017086798	0	42	-1.0	-45.82	377.10	3.75	-42.07
CC(C)COC[C@H](NS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)O2)C(=O)[O-]	REAL300017086799	0	41	-1.0	-43.52	355.09	1.04	-42.48
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC2=C1OC(F)(F)O2)C(=O)[O-]	REAL300017086800	0	41	-1.0	-50.27	370.62	2.95	-47.32
CC1=CC=CC(Cl)=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086801	0	41	-1.0	-45.67	352.91	5.24	-40.43
CC(C)COC[C@H](NS(=O)(=O)[C@@H]1C[C@H]1C1=CC=CC=C1)C(=O)[O-]	REAL300017086802	0	45	-1.0	-46.84	378.90	5.92	-40.92
CC(C)COC[C@H](NS(=O)(=O)CCOCC1CCCC1)C(=O)[O-]	REAL300017086803	0	51	-1.0	-46.35	411.89	4.26	-42.09
CC(C)COC[C@H](NS(=O)(=O)C1=CC(F)=CC=C1OC(F)F)C(=O)[O-]	REAL300017086804	0	42	-1.0	-42.94	357.49	4.12	-38.82
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC2=C1OCC2)C(=O)[O-]	REAL300017086805	0	43	-1.0	-50.96	354.54	3.79	-47.17
COC(=O)CC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1F	REAL300017086806	0	47	-1.0	-48.92	413.97	5.38	-43.54
CC1=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C2=CC=CC(C)=C2S1	REAL300017086807	0	47	-1.0	-49.25	395.94	6.78	-42.47
CC1=CC(F)=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C(F)=C1	REAL300017086808	0	41	-1.0	-48.96	359.21	4.81	-44.15
CC1=CC(F)=C(S(=O)(=O)[N-][C@@H](COCC(C)C)C(=O)[O-])C(F)=C1	REAL300017086808	1	40	-2.0	-140.96	359.43	4.47	-136.49
CC(C)COC[C@H](NS(=O)(=O)CCOCC1CC1)C(=O)[O-]	REAL300017086809	0	45	-1.0	-46.99	381.18	3.16	-43.83
CC(C)COC[C@H](NS(=O)(=O)CC1=CC=C(C#N)C=C1)C(=O)[O-]	REAL300017086810	0	42	-1.0	-43.68	371.76	4.91	-38.77
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)N(C)C)C=C1)C(=O)[O-]	REAL300017086811	0	48	-1.0	-50.97	402.22	3.73	-47.24
COC1=CC=CC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1	REAL300017086812	0	42	-1.0	-48.98	361.06	3.19	-45.79
CC(C)COC[C@H](NS(=O)(=O)CC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300017086813	0	41	-1.0	-45.64	370.53	5.08	-40.56
CC(C)COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1F)C(=O)[O-]	REAL300017086814	0	38	-1.0	-45.10	340.14	4.05	-41.05
CC(C)COC[C@H]([N-]S(=O)(=O)C1=CC(Cl)=CC=C1F)C(=O)[O-]	REAL300017086814	1	37	-2.0	-138.04	344.84	4.75	-133.29
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC(C(=O)NC2CC2)=C1)C(=O)[O-]	REAL300017086815	0	49	-1.0	-56.59	419.62	3.87	-52.72
COC1=CC=C(F)C=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086816	0	42	-1.0	-43.48	348.07	4.06	-39.42
CCC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017086817	0	46	-1.0	-50.00	394.12	5.73	-44.27
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC2=CN=CC=C21)C(=O)[O-]	REAL300017086818	0	43	-1.0	-52.72	368.47	4.41	-48.31
CC(=O)NC1=NC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])S1	REAL300017086819	0	41	-1.0	-54.01	376.51	1.40	-52.61
CC(=O)[N-]C1=NC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])S1	REAL300017086819	1	40	-2.0	-109.78	373.22	0.27	-109.51
COC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=N1	REAL300017086820	0	41	-1.0	-46.23	356.82	0.56	-45.67
CC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])O1	REAL300017086821	0	38	-1.0	-48.99	335.92	2.73	-46.26
CC1=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C(C(=O)[O-])S1	REAL300017086822	0	40	-2.0	-110.07	366.62	4.40	-105.67
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)C(C)C2=C1)C(=O)[O-]	REAL300017086823	0	46	-1.0	-46.24	394.54	2.94	-43.30
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2OCC(=O)NC2=C1)C(=O)[O-]	REAL300017086824	0	44	-1.0	-48.13	382.30	1.12	-47.01
CC(C)CCC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1	REAL300017086825	0	53	-1.0	-46.64	435.02	7.40	-39.24
CC(=O)N1CCC2=CC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=CC=C21	REAL300017086826	0	49	-1.0	-56.32	410.21	4.93	-51.39
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2OCCC2=C1)C(=O)[O-]	REAL300017086827	0	43	-1.0	-47.63	365.57	3.71	-43.92
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(N2CCCC2=O)C=C1)C(=O)[O-]	REAL300017086828	0	49	-1.0	-55.47	407.46	4.98	-50.49
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(C#N)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017086829	0	42	-1.0	-42.20	386.32	5.04	-37.16
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2C(=C1)CC(=O)N2C)C(=O)[O-]	REAL300017086830	0	46	-1.0	-47.47	394.86	4.35	-43.12
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2OC(=O)C=CC2=C1)C(=O)[O-]	REAL300017086831	0	43	-1.0	-46.16	377.34	5.36	-40.80
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2C(=C1)OC(=O)N2C)C(=O)[O-]	REAL300017086832	0	44	-1.0	-50.21	385.70	3.85	-46.36
CC(C)COC[C@H](NS(=O)(=O)C1=CC2=CC=C(Cl)N=C2C=C1)C(=O)[O-]	REAL300017086833	0	43	-1.0	-48.94	389.40	4.72	-44.22
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC(OC(F)(F)F)=C1)C(=O)[O-]	REAL300017086834	0	42	-1.0	-43.93	377.56	3.68	-40.25
CC(C)COC[C@H](NS(=O)(=O)C1=CC(F)=CC(F)=C1)C(=O)[O-]	REAL300017086835	0	38	-1.0	-42.15	342.46	3.99	-38.16
CC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])S1	REAL300017086836	0	38	-1.0	-45.64	343.47	3.67	-41.97
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017086837	0	40	-1.0	-42.48	372.34	5.13	-37.35
CC(=O)NCC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])S1	REAL300017086838	0	45	-1.0	-49.01	404.23	2.04	-46.97
CC(=O)NC1=CC=C(C)C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1	REAL300017086839	0	48	-1.0	-59.79	402.38	3.72	-56.07
CC(C)COC[C@H](NS(=O)(=O)C1=C(Cl)SC(Cl)=C1)C(=O)[O-]	REAL300017086840	0	35	-1.0	-52.59	354.87	4.01	-48.58
CC(C)COC[C@H]([N-]S(=O)(=O)C1=C(Cl)SC(Cl)=C1)C(=O)[O-]	REAL300017086840	1	34	-2.0	-121.57	352.20	3.65	-117.92
CC(=O)N1CCCC2=CC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=CC=C21	REAL300017086841	0	52	-1.0	-58.89	421.20	5.41	-53.48
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1	REAL300017086842	0	44	-1.0	-47.43	386.34	4.55	-42.88
CNC(=O)C1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1	REAL300017086843	0	45	-1.0	-51.51	388.00	2.17	-49.34
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(C(N)=O)C=C1)C(=O)[O-]	REAL300017086844	0	42	-1.0	-49.77	364.16	0.64	-49.13
CC(=O)N1C2=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C2CC1C	REAL300017086845	0	52	-1.0	-57.09	424.02	5.43	-51.66
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])S1	REAL300017086846	0	41	-1.0	-45.46	379.43	3.65	-41.81
CC(C)COC[C@H](NS(=O)(=O)N1CCCCCC1)C(=O)[O-]	REAL300017086847	0	46	-1.0	-44.84	364.37	3.99	-40.85
CCOC(=O)C1=CNN=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086848	0	44	-1.0	-56.04	384.43	2.48	-53.56
CCOC(=O)C1=CNN=C1S(=O)(=O)[N-][C@@H](COCC(C)C)C(=O)[O-]	REAL300017086848	1	43	-2.0	-156.11	378.57	2.64	-153.47
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)C(=O)NC2=C1)C(=O)[O-]	REAL300017086849	0	44	-1.0	-46.35	386.21	0.85	-45.50
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CN=C1Cl)C(=O)[O-]	REAL300017086850	0	37	-1.0	-55.76	340.01	2.60	-53.16
CC1=CC2=CC=CC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C2N=C1	REAL300017086851	0	46	-1.0	-53.76	376.20	5.54	-48.22
COC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C([N+](=O)[O-])=C1	REAL300017086852	0	44	-1.0	-52.32	374.36	4.61	-47.71
COC1=CC(Cl)=CC=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086853	0	42	-1.0	-44.27	360.42	4.21	-40.06
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017086854	0	42	-1.0	-45.85	355.39	4.36	-41.49
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC(S(N)(=O)=O)=C1)C(=O)[O-]	REAL300017086855	0	43	-1.0	-53.92	383.90	-1.19	-55.11
CC(C)COC[C@H](NS(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1)C(=O)[O-]	REAL300017086856	0	43	-1.0	-43.09	382.11	5.24	-37.85
CC(C)COC[C@H](NS(=O)(=O)N1CCOCC1)C(=O)[O-]	REAL300017086857	0	41	-1.0	-40.98	326.17	0.30	-40.68
CC(C)COC[C@H](NS(=O)(=O)CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017086858	0	41	-1.0	-43.55	359.26	4.62	-38.93
CC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C(Cl)=C1	REAL300017086859	0	41	-1.0	-47.32	365.53	5.13	-42.19
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)NC(=O)C2=C1)C(=O)[O-]	REAL300017086860	0	44	-1.0	-50.15	387.05	0.28	-49.87
CC(C)COC[C@H](NS(=O)(=O)C1=C(Cl)N=C2SC=CN21)C(=O)[O-]	REAL300017086861	0	38	-1.0	-52.81	362.71	3.97	-48.84
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(S(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017086862	0	44	-1.0	-56.29	390.35	1.38	-54.91
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2C(=O)N(C)C(=O)C2=C1)C(=O)[O-]	REAL300017086863	0	45	-1.0	-46.98	397.16	3.16	-43.82
CC(C)COC[C@H](NS(=O)(=O)N(C)CC1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017086864	0	46	-1.0	-49.77	399.77	5.24	-44.53
CC(C)COC[C@H](NS(=O)(=O)N1CCCCC1)C(=O)[O-]	REAL300017086865	0	43	-1.0	-56.49	348.21	2.96	-53.53
CC1=CC(F)=CC=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086866	0	41	-1.0	-42.67	350.55	4.80	-37.87
CC(C)COC[C@H](NS(=O)(=O)N1CCC2=CC=CC=C2C1)C(=O)[O-]	REAL300017086867	0	47	-1.0	-46.79	388.39	5.21	-41.58
CC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C2=CC=CN=C12	REAL300017086868	0	46	-1.0	-49.16	382.69	5.00	-44.16
CC1=CC([N+](=O)[O-])=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1C	REAL300017086869	0	46	-1.0	-52.68	381.43	6.57	-46.11
CCOC(=O)C1CCCN(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C1	REAL300017086870	0	52	-1.0	-49.22	425.72	4.67	-44.55
CC(C)COC[C@H](NS(=O)(=O)N1CCC(C)CC1)C(=O)[O-]	REAL300017086871	0	46	-1.0	-45.02	370.40	3.71	-41.31
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(F)C=C1Cl)C(=O)[O-]	REAL300017086872	0	38	-1.0	-44.54	351.66	4.49	-40.05
CC(C)COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017086873	0	40	-1.0	-48.24	365.71	5.89	-42.35
CC(C)COC[C@H]([N-]S(=O)(=O)C1=CC(Cl)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017086873	1	39	-2.0	-140.86	358.85	6.05	-134.81
CC(C)COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1C#N)C(=O)[O-]	REAL300017086874	0	39	-1.0	-48.66	366.92	4.65	-44.01
CC(C)COC[C@H](NS(=O)(=O)C1=CNC(C(=O)N2CCCC2)=C1)C(=O)[O-]	REAL300017086875	0	50	-1.0	-57.20	417.25	3.24	-53.96
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017086876	0	44	-1.0	-59.95	392.27	1.41	-58.54
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC=C1C1=CC=CC=C1)C(=O)[O-]	REAL300017086877	0	48	-1.0	-48.92	394.89	7.67	-41.25
CC(C)COC[C@H](NS(=O)(=O)N1CC(C)CC(C)C1)C(=O)[O-]	REAL300017086878	0	49	-1.0	-46.16	387.56	4.40	-41.76
CCOC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1	REAL300017086879	0	47	-1.0	-49.31	408.21	5.47	-43.84
CC(C)COC[C@H]([N-]S(=O)(=O)C1=C(F)C(F)=C(F)C(F)=C1F)C(=O)[O-]	REAL300017086880	0	37	-2.0	-123.91	351.67	4.58	-119.33
CC(C)COC[C@H](NS(=O)(=O)CCCS(C)(=O)=O)C(=O)[O-]	REAL300017086881	0	43	-1.0	-52.22	379.11	-0.12	-52.34
COC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C(C)=C1C	REAL300017086882	0	48	-1.0	-46.00	385.54	4.55	-41.45
CC(C)COC[C@H](NS(=O)(=O)C1=CC(F)=CC=C1Br)C(=O)[O-]	REAL300017086883	0	38	-1.0	-43.62	354.93	4.66	-38.96
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)C(C)(C)C2=C1)C(=O)[O-]	REAL300017086884	0	49	-1.0	-45.13	412.95	3.37	-41.76
CC(C)COC[C@H](NS(=O)(=O)CC1=CC=C(Br)C=C1)C(=O)[O-]	REAL300017086885	0	41	-1.0	-43.17	374.15	5.18	-37.99
CC(C)COC[C@H](NS(=O)(=O)C1=CC2=CC=CN=C2C=C1)C(=O)[O-]	REAL300017086886	0	43	-1.0	-51.76	372.53	4.29	-47.47
COC1=CC(F)=CC(F)=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086887	0	42	-1.0	-46.33	366.51	4.34	-41.99
COC1=CC(F)=CC(F)=C1S(=O)(=O)[N-][C@@H](COCC(C)C)C(=O)[O-]	REAL300017086887	1	41	-2.0	-139.67	362.07	4.38	-135.29
CC1=CC(C#N)=CC=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086888	0	42	-1.0	-42.13	363.41	5.07	-37.06
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(C#N)C=C1F)C(=O)[O-]	REAL300017086889	0	39	-1.0	-45.97	345.25	3.95	-42.02
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C#N)C(=O)[O-]	REAL300017086890	0	42	-1.0	-45.06	388.20	5.18	-39.88
COC(=O)C1=CC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=CC=C1OC	REAL300017086891	0	48	-1.0	-49.84	411.74	4.56	-45.28
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1C	REAL300017086892	0	47	-1.0	-46.53	400.45	5.05	-41.48
COC(=O)CCN(C)S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086893	0	45	-1.0	-48.94	385.66	2.78	-46.16
CC(C)COC[C@H](NS(=O)(=O)N1CCN(S(C)(=O)=O)CC1)C(=O)[O-]	REAL300017086894	0	48	-1.0	-56.96	404.35	-0.40	-57.36
CC(C)COC[C@H](NS(=O)(=O)N(C)C1CCOCC1)C(=O)[O-]	REAL300017086895	0	47	-1.0	-43.33	371.98	1.79	-41.54
CC(C)COC[C@H](NS(=O)(=O)N1CC2CCC1C2)C(=O)[O-]	REAL300017086896	0	44	-1.0	-46.56	357.34	3.38	-43.18
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(N2CCOC2=O)C=C1)C(=O)[O-]	REAL300017086897	0	47	-1.0	-54.68	400.25	3.96	-50.72
CC1=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=NN1C1=CC=CC=N1	REAL300017086898	0	47	-1.0	-54.57	403.55	5.20	-49.37
CCN1N=C(C)C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1C	REAL300017086899	0	47	-1.0	-50.40	389.78	3.80	-46.60
CC(C)COC[C@H](NS(=O)(=O)C1=CN(C(C)C)N=C1)C(=O)[O-]	REAL300017086900	0	44	-1.0	-50.47	376.32	2.99	-47.48
CC(C)COC[C@H](NS(=O)(=O)C1=CN(CC(C)C)C=N1)C(=O)[O-]	REAL300017086901	0	47	-1.0	-52.48	395.87	5.16	-47.32
CC(C)COC[C@H](NS(=O)(=O)C1=CN(C(C)C)C=N1)C(=O)[O-]	REAL300017086902	0	44	-1.0	-54.29	377.00	4.28	-50.01
CC(C)COC[C@H](NS(=O)(=O)C1=CNC(C(C)C)=N1)C(=O)[O-]	REAL300017086903	0	44	-1.0	-58.18	369.83	2.83	-55.35
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC=C1C(C)(C)C)C(=O)[O-]	REAL300017086904	0	50	-1.0	-49.00	379.55	6.13	-42.87
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC(C2=NN=NN2C)=C1)C(=O)[O-]	REAL300017086905	0	46	-1.0	-52.98	396.12	3.26	-49.72
CC1=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C(N)=NO1	REAL300017086906	0	39	-1.0	-46.52	338.00	1.30	-45.22
CC1=C(S(=O)(=O)[N-][C@@H](COCC(C)C)C(=O)[O-])C(N)=NO1	REAL300017086906	1	38	-2.0	-122.04	329.04	1.54	-120.50
CC(C)COC[C@H](NS(=O)(=O)CCCOCC1=CC=CC=C1)C(=O)[O-]	REAL300017086907	0	51	-1.0	-45.35	430.91	5.41	-39.94
CC(C)COC[C@H](NS(=O)(=O)C1=CNC2=CC=CC(F)=C21)C(=O)[O-]	REAL300017086908	0	42	-1.0	-57.89	370.48	3.92	-53.97
CC(C)COC[C@H](NS(=O)(=O)C1=C2N=CSC2=CC=C1)C(=O)[O-]	REAL300017086909	0	40	-1.0	-50.19	347.15	3.70	-46.49
CC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=N1	REAL300017086910	0	40	-1.0	-49.11	348.17	2.72	-46.39
CC(C)COC[C@H]([N-]S(=O)(=O)C1=C(Cl)C=CC(F)=C1F)C(=O)[O-]	REAL300017086911	0	37	-2.0	-141.68	346.80	4.96	-136.72
CC(C)COC[C@H](NS(=O)(=O)C1=C(Cl)C=CC(F)=C1F)C(=O)[O-]	REAL300017086911	1	38	-1.0	-47.75	353.49	4.74	-43.01
CC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C(Cl)=N1	REAL300017086912	0	40	-1.0	-48.40	356.32	3.05	-45.35
CC(C)COC[C@H](NS(=O)(=O)CC1=CC=C(F)C=C1C#N)C(=O)[O-]	REAL300017086913	0	42	-1.0	-47.83	378.68	4.87	-42.96
CC(C)COC[C@H](NS(=O)(=O)C1=CN=C(Cl)C(F)=C1)C(=O)[O-]	REAL300017086914	0	37	-1.0	-41.98	349.05	2.59	-39.39
COC1=NC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1Cl	REAL300017086915	0	41	-1.0	-44.07	372.90	1.10	-42.97
CC1=CC(C)=CC(CS(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1	REAL300017086916	0	47	-1.0	-46.82	393.72	5.84	-40.98
COCC1=CC=C(OC)C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1	REAL300017086917	0	49	-1.0	-50.04	399.04	3.61	-46.43
CNC(=O)C1=CC=C(CS(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1	REAL300017086918	0	48	-1.0	-49.71	409.33	2.84	-46.87
CC1=CC(F)=CC=C1CS(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086919	0	44	-1.0	-43.68	376.07	5.22	-38.46
CC(C)COC[C@H](NS(=O)(=O)C1=C(Cl)C=C(F)C=C1Cl)C(=O)[O-]	REAL300017086920	0	38	-1.0	-42.08	358.06	5.17	-36.91
CC(C)COC[C@H]([N-]S(=O)(=O)C1=C(Cl)C=C(F)C=C1Cl)C(=O)[O-]	REAL300017086920	1	37	-2.0	-122.28	359.52	4.89	-117.39
CC(C)COC[C@H](NS(=O)(=O)C1CCOC(C)C1)C(=O)[O-]	REAL300017086921	0	45	-1.0	-59.94	368.46	2.54	-57.40
CC(C)COC[C@H](NS(=O)(=O)CC(C)COC1CCCC1)C(=O)[O-]	REAL300017086922	0	54	-1.0	-43.64	430.69	5.24	-38.40
CCOCC(C)CS(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086923	0	47	-1.0	-43.48	386.00	3.15	-40.33
CC(C)COC[C@H](NS(=O)(=O)N(C)C(C)CC#N)C(=O)[O-]	REAL300017086924	0	43	-1.0	-49.02	360.70	2.91	-46.11
COCCN(CCC#N)S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086925	0	47	-1.0	-41.34	394.61	2.34	-39.00
CC(C)COC[C@H]([N-]S(=O)(=O)C1=C(F)C(F)=CC(F)=C1F)C(=O)[O-]	REAL300017086926	0	37	-2.0	-127.91	350.44	3.92	-123.99
CC(C)COC[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2N=C1)C(=O)[O-]	REAL300017086927	0	43	-1.0	-52.77	372.75	4.26	-48.51
CC(C)COC[C@H](NS(=O)(=O)CC1=CC=CC(Br)=C1)C(=O)[O-]	REAL300017086928	0	41	-1.0	-45.88	375.09	5.18	-40.70
CC(C)COC[C@H](NS(=O)(=O)CC1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017086929	0	41	-1.0	-48.93	362.51	4.61	-44.32
COC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086930	0	54	-1.0	-47.20	417.85	6.30	-40.90
CCN(CC(C)C#N)S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086931	0	46	-1.0	-45.82	377.27	3.43	-42.39
CC(C)COC[C@H](NS(=O)(=O)N(C)CC(C)C#N)C(=O)[O-]	REAL300017086932	0	43	-1.0	-45.53	366.62	3.16	-42.37
CC(C)COC[C@H](NS(=O)(=O)CCC1=CC=CS1)C(=O)[O-]	REAL300017086933	0	41	-1.0	-45.13	362.81	4.40	-40.73
CCC(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1	REAL300017086934	0	46	-1.0	-67.36	408.01	5.73	-61.63
CC1=CC=C(CS(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1C	REAL300017086935	0	47	-1.0	-46.91	389.32	5.72	-41.19
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C2OC(F)(F)OC2=C1)C(=O)[O-]	REAL300017086936	0	41	-1.0	-43.12	371.16	2.99	-40.13
CC1=C(C(=O)N(C)C)OC=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086937	0	48	-1.0	-52.18	403.99	2.75	-49.43
CC(C)COC[C@H](NS(=O)(=O)CCC1=CC=C2OCCC2=C1)C(=O)[O-]	REAL300017086938	0	49	-1.0	-47.69	411.36	5.19	-42.50
CC(C)COC[C@H](NS(=O)(=O)CC1(CC#N)CC1)C(=O)[O-]	REAL300017086939	0	42	-1.0	-50.54	360.88	4.04	-46.50
CC(C)COC[C@H](NS(=O)(=O)C1=CN=C2ON=C(C3CC3)C2=C1)C(=O)[O-]	REAL300017086940	0	46	-1.0	-49.90	402.71	2.46	-47.44
CC(C)COC[C@H](NS(=O)(=O)C1=CC2=C(C=C1Cl)CCC2=O)C(=O)[O-]	REAL300017086941	0	44	-1.0	-50.53	392.17	5.44	-45.09
CC(C)COC[C@H](NS(=O)(=O)C1=CN=NN1C)C(=O)[O-]	REAL300017086942	0	37	-1.0	-53.70	326.89	0.27	-53.43
CC1=CC=C(CS(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C(F)=C1	REAL300017086943	0	44	-1.0	-49.01	377.63	5.22	-43.79
CC(C)COC[C@H](NS(=O)(=O)C(C)C(=O)N(C)C)C(=O)[O-]	REAL300017086944	0	44	-1.0	-68.89	367.34	1.82	-67.07
CC(C)COC[C@H](NS(=O)(=O)CCC1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017086945	0	51	-1.0	-46.62	418.97	7.15	-39.47
CC(C)COC[C@H](NS(=O)(=O)CC1=NOC(C(C)(C)C)=C1)C(=O)[O-]	REAL300017086946	0	49	-1.0	-47.92	412.01	4.59	-43.33
CC(C)COC[C@H](NS(=O)(=O)CCC1CCC1)C(=O)[O-]	REAL300017086947	0	44	-1.0	-44.97	363.71	4.41	-40.56
CC(C)COC[C@H](NS(=O)(=O)CCCC(C)(C)C)C(=O)[O-]	REAL300017086948	0	49	-1.0	-44.36	392.21	4.80	-39.56
CC(C)COC[C@H](NS(=O)(=O)CC1CCCS(=O)(=O)C1)C(=O)[O-]	REAL300017086949	0	47	-1.0	-51.03	390.24	1.02	-50.01
CCCC1=CC=C(Cl)C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1	REAL300017086950	0	47	-1.0	-57.82	409.07	6.66	-51.16
CC1=C(CCS(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])SC=N1	REAL300017086951	0	43	-1.0	-45.94	375.92	3.02	-42.92
COCC1(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])CC1	REAL300017086952	0	42	-1.0	-44.26	348.64	2.99	-41.27
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC2=CC=CC=C21)C(=O)[O-]	REAL300017086953	0	44	-1.0	-49.18	367.59	6.08	-43.10
CC(C)COC[C@H](NS(=O)(=O)CC1=CC=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017086954	0	43	-1.0	-56.08	374.58	5.76	-50.32
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(C2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017086955	0	48	-1.0	-48.21	403.83	7.27	-40.94
CC1=CC=C(F)C=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086956	0	41	-1.0	-43.00	347.19	4.70	-38.30
CCC(C)(C)C1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1	REAL300017086957	0	53	-1.0	-47.75	422.01	6.68	-41.07
CC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1Cl	REAL300017086958	0	41	-1.0	-45.42	367.03	5.00	-40.42
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(OC(C)C)C=C1)C(=O)[O-]	REAL300017086959	0	48	-1.0	-46.45	398.92	4.71	-41.74
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(Br)C=C1F)C(=O)[O-]	REAL300017086960	0	38	-1.0	-45.52	344.70	4.15	-41.37
CC(C)COC[C@H](NS(=O)(=O)C1=CC(F)=C(F)C(F)=C1)C(=O)[O-]	REAL300017086961	0	38	-1.0	-40.46	348.63	4.04	-36.42
CC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C(F)=C1	REAL300017086962	0	41	-1.0	-50.78	345.91	4.22	-46.56
CC1=CC=CC=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086963	0	41	-1.0	-45.44	342.69	4.70	-40.74
CC1=NC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=CN1C	REAL300017086964	0	41	-1.0	-55.10	354.85	2.80	-52.30
CC(C)COC[C@H](NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1F)C(=O)[O-]	REAL300017086965	0	41	-1.0	-44.18	362.16	4.53	-39.65
CC(C)COC[C@H](NS(=O)(=O)C1=CC(F)=C(F)C=C1F)C(=O)[O-]	REAL300017086966	0	38	-1.0	-41.95	337.20	3.67	-38.28
CC(C)COC[C@H]([N-]S(=O)(=O)C1=CC(F)=C(F)C=C1F)C(=O)[O-]	REAL300017086966	1	37	-2.0	-128.72	342.60	4.30	-124.42
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC2=NON=C21)C(=O)[O-]	REAL300017086967	0	39	-1.0	-53.54	335.49	2.55	-50.99
CC1=CC(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=CC=C1F	REAL300017086968	0	41	-1.0	-43.81	356.38	4.56	-39.25
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(F)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017086969	0	41	-1.0	-42.15	375.89	4.95	-37.20
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC2=CC=CN=C21)C(=O)[O-]	REAL300017086970	0	43	-1.0	-53.18	354.61	4.90	-48.28
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(F)C=C1C(F)(F)F)C(=O)[O-]	REAL300017086971	0	41	-1.0	-43.31	358.09	5.39	-37.92
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CC(Cl)=C1F)C(=O)[O-]	REAL300017086972	0	38	-1.0	-49.51	340.78	4.07	-45.44
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(F)C=C1Br)C(=O)[O-]	REAL300017086973	0	38	-1.0	-43.85	354.99	4.67	-39.18
COC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086974	0	44	-1.0	-42.92	371.91	4.35	-38.57
CC1=CC=C(F)C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1	REAL300017086975	0	41	-1.0	-49.65	344.82	4.19	-45.46
COC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1F	REAL300017086976	0	42	-1.0	-47.26	365.38	3.23	-44.03
CC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1F	REAL300017086977	0	41	-1.0	-45.23	356.37	4.57	-40.66
CC(C)COC[C@H]([N-]S(=O)(=O)C1=C(F)C=C(F)C=C1F)C(=O)[O-]	REAL300017086978	0	37	-2.0	-136.10	339.35	4.44	-131.66
CC(C)COC[C@H](NS(=O)(=O)C1=C(F)C=C(F)C=C1F)C(=O)[O-]	REAL300017086978	1	38	-1.0	-44.11	346.06	4.22	-39.89
CC(C)COC[C@H](NS(=O)(=O)C1=CC=C(Br)C(F)=C1)C(=O)[O-]	REAL300017086979	0	38	-1.0	-44.05	358.58	4.56	-39.49
CC(C)COC[C@H](NS(=O)(=O)C1=CN(C)C=N1)C(=O)[O-]	REAL300017086980	0	38	-1.0	-53.59	335.33	3.00	-50.59
CC(C)COC[C@H](NS(=O)(=O)C1=CC=CN=C1)C(=O)[O-]	REAL300017086981	0	37	-1.0	-47.80	326.55	2.12	-45.68
CC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1Cl	REAL300017086982	0	45	-1.0	-48.05	399.82	3.38	-44.67
CC(C)COC[C@H](NS(=O)(=O)N1CCCCC1C)C(=O)[O-]	REAL300017086983	0	46	-1.0	-45.35	357.52	3.73	-41.62
CCCN(CCC)S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086984	0	48	-1.0	-45.30	386.97	4.09	-41.21
CC(C)COC[C@H](NS(=O)(=O)N(C)CCC#N)C(=O)[O-]	REAL300017086985	0	40	-1.0	-45.66	351.13	2.52	-43.14
CC(C)COC[C@H](NS(=O)(=O)CC1=CC=CC(C#N)=C1)C(=O)[O-]	REAL300017086986	0	42	-1.0	-47.32	374.76	4.96	-42.36
CC(C)COC[C@H](NS(=O)(=O)CCC1=CC=CC=C1)C(=O)[O-]	REAL300017086987	0	44	-1.0	-45.20	372.39	5.29	-39.91
CC1=CC=C(Cl)C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])=C1Cl	REAL300017086988	0	41	-1.0	-46.26	368.49	5.65	-40.61
CC(C)COC[C@H](NS(=O)(=O)CC1=CC=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017086989	0	41	-1.0	-43.06	385.81	5.54	-37.52
COC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C2=CC=CC=C12	REAL300017086990	0	48	-1.0	-51.87	401.49	5.55	-46.32
CC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1C(N)=O	REAL300017086991	0	45	-1.0	-46.10	380.25	1.31	-44.79
COC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1C(N)=O	REAL300017086992	0	46	-1.0	-49.52	391.47	1.24	-48.28
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086993	0	43	-1.0	-41.25	369.61	5.32	-35.93
CC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C(F)=C1	REAL300017086994	0	45	-1.0	-64.11	380.54	2.45	-61.66
CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086995	0	43	-1.0	-46.19	366.28	5.22	-40.97
CCOC(=O)C1CCN(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])CC1	REAL300017086996	0	52	-1.0	-44.87	426.38	4.67	-40.20
CC(C)COC[C@H](NS(=O)(=O)C1=C(Cl)N(C)C=N1)C(=O)[O-]	REAL300017086997	0	38	-1.0	-52.04	348.43	3.43	-48.61
CC(C)COC[C@H]([N-]S(=O)(=O)C1=C(Cl)N(C)C=N1)C(=O)[O-]	REAL300017086997	1	37	-2.0	-143.94	341.90	3.67	-140.27
CC(=O)NCCC1=CC=C(S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-])C=C1	REAL300017086998	0	51	-1.0	-53.21	435.25	3.69	-49.52
CCCCN(C)S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017086999	0	45	-1.0	-44.35	373.29	3.56	-40.79
CCC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)N[C@@H](COCC(C)C)C(=O)[O-]	REAL300017087000	0	46	-1.0	-43.75	388.48	6.26	-37.49
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC=C(C)C(F)=C1)C(=O)[O-]	REAL300017101064	0	38	-1.0	-44.29	334.73	3.65	-40.64
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(CC#N)C=C1)C(=O)[O-]	REAL300017101065	0	36	-1.0	-47.58	328.72	3.46	-44.12
COC(=O)C1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CC(F)=C1F	REAL300017101066	0	38	-1.0	-43.46	352.08	3.04	-40.42
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2)C(=O)[O-]	REAL300017101067	0	44	-1.0	-48.24	370.91	3.75	-44.49
CO[C@H](C)[C@H](NS(=O)(=O)N1CCC2(CCCCC2)CC1)C(=O)[O-]	REAL300017101068	0	50	-1.0	-44.86	373.80	3.96	-40.90
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC2=CC=C(C)N=C21)C(=O)[O-]	REAL300017101069	0	40	-1.0	-52.38	329.23	3.75	-48.63
CO[C@H](C)[C@H](NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101070	0	40	-1.0	-52.96	347.08	4.08	-48.88
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(C2CCOCC2)N=C1)C(=O)[O-]	REAL300017101071	0	43	-1.0	-48.31	363.87	0.83	-47.48
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101072	0	46	-1.0	-44.59	390.89	3.31	-41.28
CCCN1C=NC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101073	0	38	-1.0	-52.50	334.04	3.04	-49.46
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017101074	0	33	-1.0	-40.06	320.20	2.84	-37.22
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017101074	1	32	-2.0	-125.23	325.70	3.47	-121.76
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C#N)SC=C1)C(=O)[O-]	REAL300017101075	0	30	-1.0	-46.36	278.91	0.99	-45.37
CO[C@H](C)[C@H](NS(=O)(=O)CC1CCC(F)CC1)C(=O)[O-]	REAL300017101076	0	41	-1.0	-41.19	331.37	3.39	-37.80
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(Cl)C(C)=C1)C(=O)[O-]	REAL300017101077	0	35	-1.0	-43.59	322.18	3.38	-40.21
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1)C(=O)[O-]	REAL300017101078	0	38	-1.0	-53.60	334.56	3.28	-50.32
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C2=NC(C)=CS2)C=C1)C(=O)[O-]	REAL300017101079	0	41	-1.0	-48.63	372.96	3.75	-44.88
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1F	REAL300017101080	0	38	-1.0	-50.88	349.38	3.07	-47.81
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H](C)OC)=C1F	REAL300017101080	1	37	-2.0	-139.18	354.90	3.70	-135.48
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101081	0	41	-1.0	-48.07	354.60	3.21	-44.86
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC=CC(Br)=C1C)C(=O)[O-]	REAL300017101082	0	38	-1.0	-43.97	343.02	4.04	-39.93
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017101083	0	35	-1.0	-43.87	325.93	3.42	-40.45
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1)C(=O)[O-]	REAL300017101084	0	32	-1.0	-40.46	322.84	3.37	-37.09
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017101085	0	39	-1.0	-53.06	342.64	-0.29	-53.35
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101086	0	47	-1.0	-48.50	396.59	4.62	-43.88
CCC1CCN(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)CC1	REAL300017101087	0	43	-1.0	-43.87	343.97	2.75	-41.12
CO[C@H](C)[C@H](NS(=O)(=O)CCC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017101088	0	38	-1.0	-43.94	336.95	3.81	-40.13
CO[C@H](C)[C@H](NS(=O)(=O)CCC1=CC=CC=C1F)C(=O)[O-]	REAL300017101089	0	38	-1.0	-47.52	335.07	3.77	-43.75
CO[C@H](C)[C@H](NS(=O)(=O)CCC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017101090	0	38	-1.0	-45.99	342.18	4.10	-41.89
COC1=CC2=C(C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C(=O)NCCC2	REAL300017101091	0	47	-1.0	-48.85	372.85	1.44	-47.41
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=C(CCN(C(C)=O)C2)S1)C(=O)[O-]	REAL300017101092	0	43	-1.0	-47.93	376.26	2.72	-45.21
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)C2=CC(C#N)=CC=C2S1)C(=O)[O-]	REAL300017101093	0	39	-1.0	-46.34	361.30	4.89	-41.45
CO[C@H](C)[C@H](NS(=O)(=O)N1CCC(OC)CC1)C(=O)[O-]	REAL300017101094	0	41	-1.0	-42.67	337.35	0.49	-42.18
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC(F)=CC=C1Br)C(=O)[O-]	REAL300017101095	0	35	-1.0	-43.57	329.16	3.54	-40.03
CCC(C)OC1=CC=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101096	0	45	-1.0	-47.12	374.83	3.90	-43.22
CO[C@H](C)[C@H](NS(=O)(=O)CC(C)CC(F)(F)F)C(=O)[O-]	REAL300017101097	0	37	-1.0	-40.93	320.63	2.47	-38.46
CO[C@H](C)[C@H](NS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1)C(=O)[O-]	REAL300017101098	0	39	-1.0	-51.58	348.81	4.43	-47.15
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C2=NC(C)=CO2)=CC=C1C)C(=O)[O-]	REAL300017101099	0	44	-1.0	-48.24	376.75	2.21	-46.03
COC1=CC(F)=CC=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101100	0	36	-1.0	-42.70	303.22	2.44	-40.26
COC(=O)C1=C(C)C=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)O1	REAL300017101101	0	38	-1.0	-47.44	342.23	1.65	-45.79
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H](C)OC)O1	REAL300017101101	1	37	-2.0	-128.06	342.40	1.27	-126.79
CCC1=NC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CN1CC1CC1	REAL300017101102	0	45	-1.0	-55.86	385.17	4.25	-51.61
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2CN(C(C)=O)CC2=C1)C(=O)[O-]	REAL300017101103	0	43	-1.0	-53.48	371.70	2.85	-50.63
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C(C2CC2)S1)C(=O)[O-]	REAL300017101104	0	35	-1.0	-46.17	326.46	1.79	-44.38
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C2NC=C(Br)C=C12)C(=O)[O-]	REAL300017101105	0	35	-1.0	-54.88	332.80	1.98	-52.90
CCCOC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1C(C)C	REAL300017101106	0	51	-1.0	-46.13	416.28	5.29	-40.84
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C)C([N+](=O)[O-])=C1C)C(=O)[O-]	REAL300017101107	0	40	-1.0	-46.09	343.17	4.41	-41.68
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C2CC2)C=NN1C)C(=O)[O-]	REAL300017101108	0	39	-1.0	-45.38	329.07	2.04	-43.34
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1)C(=O)[O-]	REAL300017101109	0	45	-1.0	-46.72	389.15	4.56	-42.16
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1)C(=O)[O-]	REAL300017101110	0	46	-1.0	-48.97	404.20	5.63	-43.34
COC(CS(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C1=CC=C(F)C=C1	REAL300017101111	0	42	-1.0	-43.81	364.11	3.30	-40.51
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2)C(=O)[O-]	REAL300017101112	0	44	-1.0	-47.76	369.04	3.68	-44.08
COC(=O)NC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1Cl	REAL300017101113	0	40	-1.0	-47.36	366.70	1.14	-46.22
COC(=O)C1=CC=CC2=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=CC=C12	REAL300017101114	0	44	-1.0	-48.04	377.18	5.12	-42.92
COC(=O)NC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1C	REAL300017101115	0	43	-1.0	-48.60	371.42	1.37	-47.23
CO[C@H](C)[C@H](NS(=O)(=O)CC1(C(F)F)CCCC1)C(=O)[O-]	REAL300017101116	0	41	-1.0	-41.08	331.61	3.39	-37.69
CCOC1(CS(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)CCOCC1	REAL300017101117	0	46	-1.0	-44.01	362.96	1.01	-43.00
CCOC(CS(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C1CC1	REAL300017101118	0	42	-1.0	-45.50	349.33	2.55	-42.95
COC(=O)C1=CC(F)=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1F	REAL300017101119	0	38	-1.0	-50.17	337.93	2.60	-47.57
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H](C)OC)=C1F	REAL300017101119	1	37	-2.0	-137.20	342.76	3.30	-133.90
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=C(C=C1Cl)N(C(C)=O)CC2)C(=O)[O-]	REAL300017101120	0	43	-1.0	-61.44	376.25	3.78	-57.66
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(F)(F)F)=NN1C)C(=O)[O-]	REAL300017101121	0	35	-1.0	-44.23	328.32	0.90	-43.33
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017101122	0	43	-1.0	-48.46	385.48	6.37	-42.09
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(F)=C(Br)C=C1C)C(=O)[O-]	REAL300017101123	0	35	-1.0	-40.47	325.69	3.63	-36.84
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(C)=C1Br)C(=O)[O-]	REAL300017101124	0	35	-1.0	-45.61	320.43	3.58	-42.03
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101125	0	38	-1.0	-48.61	340.32	3.91	-44.70
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(C2CCOC2)N=C1)C(=O)[O-]	REAL300017101126	0	40	-1.0	-45.16	342.86	-0.01	-45.17
COC1=CC(Br)=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101127	0	36	-1.0	-44.27	335.60	2.16	-42.11
COC1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CC=C1[N+](=O)[O-]	REAL300017101128	0	38	-1.0	-44.62	342.25	3.02	-41.60
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C)C(=O)[O-]	REAL300017101129	0	38	-1.0	-41.16	334.82	4.03	-37.13
COCCN1C=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=N1	REAL300017101130	0	39	-1.0	-46.79	344.55	-0.14	-46.93
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)N(CC2CC2)N=C1C)C(=O)[O-]	REAL300017101131	0	45	-1.0	-49.29	376.61	3.74	-45.55
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1)C(=O)[O-]	REAL300017101132	0	39	-1.0	-48.67	350.82	2.83	-45.84
CO[C@H](C)[C@H](NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1)C(=O)[O-]	REAL300017101133	0	40	-1.0	-44.10	355.78	4.36	-39.74
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(F)C(Br)=C1)C(=O)[O-]	REAL300017101134	0	32	-1.0	-41.27	311.81	2.91	-38.36
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC=C(F)C=C1F)C(=O)[O-]	REAL300017101135	0	35	-1.0	-44.27	319.73	3.04	-41.23
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1)C(=O)[O-]	REAL300017101136	0	39	-1.0	-62.68	349.40	0.11	-62.57
CCN1C(=O)OC2=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CC=C21	REAL300017101137	0	41	-1.0	-46.07	360.73	3.21	-42.86
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(Br)=C1C)C(=O)[O-]	REAL300017101138	0	35	-1.0	-43.13	316.84	3.50	-39.63
COCC1=CC=CC=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101139	0	39	-1.0	-45.67	328.46	2.29	-43.38
COC1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CC=C1Br	REAL300017101140	0	36	-1.0	-44.60	336.65	2.25	-42.35
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017101141	0	35	-1.0	-43.22	350.38	-0.69	-43.91
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1)C(=O)[O-]	REAL300017101142	0	35	-1.0	-48.59	330.67	1.36	-47.23
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1)C(=O)[O-]	REAL300017101143	0	43	-1.0	-47.33	362.24	3.50	-43.83
CCC1=CC=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101144	0	38	-1.0	-46.31	329.61	3.71	-42.60
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1)C(=O)[O-]	REAL300017101145	0	40	-1.0	-49.90	365.68	-0.95	-50.85
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1F	REAL300017101146	0	43	-1.0	-47.80	385.23	-0.09	-47.89
CCC(=O)NCC1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CC=C1OC	REAL300017101147	0	49	-1.0	-52.55	417.63	1.44	-51.11
CCC1=CC=C(CS(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101148	0	41	-1.0	-45.81	351.93	4.40	-41.41
COC1=CC=C(Br)C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101149	0	36	-1.0	-46.17	333.31	2.30	-43.87
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1)C(=O)[O-]	REAL300017101150	0	47	-1.0	-48.47	400.47	2.72	-45.75
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101151	0	41	-1.0	-55.69	368.88	0.70	-54.99
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1)C(=O)[O-]	REAL300017101152	0	34	-1.0	-43.88	334.98	2.20	-41.68
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(Br)C(C(C)=O)=C1)C(=O)[O-]	REAL300017101153	0	37	-1.0	-43.83	343.50	3.30	-40.53
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(C)=O)=CC=C1Cl)C(=O)[O-]	REAL300017101154	0	37	-1.0	-50.58	343.18	3.33	-47.25
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Br)=CC(C#N)=C1)C(=O)[O-]	REAL300017101155	0	33	-1.0	-40.83	328.59	3.29	-37.54
CCOC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1Br	REAL300017101156	0	39	-1.0	-46.33	358.48	3.18	-43.15
CO[C@H](C)[C@H](NS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017101157	0	46	-1.0	-44.94	402.53	1.67	-43.27
CO[C@H](C)[C@H](NS(=O)(=O)CC1=C(F)C=CC=C1F)C(=O)[O-]	REAL300017101158	0	35	-1.0	-50.97	318.63	3.01	-47.96
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101159	0	45	-1.0	-47.16	395.98	3.91	-43.25
CO[C@H](C)[C@H](NS(=O)(=O)N1CCOC(C)(C)C1)C(=O)[O-]	REAL300017101160	0	41	-1.0	-45.33	332.88	0.50	-44.83
COC1=C(C)C=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1C	REAL300017101161	0	42	-1.0	-46.85	358.38	3.12	-43.73
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OCCC(C)C)C=C1)C(=O)[O-]	REAL300017101162	0	48	-1.0	-45.11	398.38	4.62	-40.49
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1)C(=O)[O-]	REAL300017101163	0	46	-1.0	-44.98	378.86	4.43	-40.55
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OCC(C)C)C=C1)C(=O)[O-]	REAL300017101164	0	45	-1.0	-45.30	379.41	4.01	-41.29
CCCOC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101165	0	42	-1.0	-45.85	359.55	3.30	-42.55
COC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1Cl	REAL300017101166	0	36	-1.0	-45.25	330.33	2.10	-43.15
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1)C(=O)[O-]	REAL300017101167	0	36	-1.0	-45.71	340.08	2.37	-43.34
COC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1C	REAL300017101168	0	39	-1.0	-45.73	334.38	2.28	-43.45
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OC(C)C)C(C)=C1)C(=O)[O-]	REAL300017101169	0	45	-1.0	-46.79	376.08	3.87	-42.92
COC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C(C)=C1	REAL300017101170	0	39	-1.0	-45.28	327.37	2.38	-42.90
COCCOC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101171	0	43	-1.0	-47.50	371.68	1.77	-45.73
COCCOC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1C	REAL300017101172	0	46	-1.0	-50.40	391.77	2.51	-47.89
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC=CC=C1F)C(=O)[O-]	REAL300017101173	0	35	-1.0	-48.35	313.31	2.97	-45.38
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101174	0	43	-1.0	-52.31	377.46	1.94	-50.37
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1)C(=O)[O-]	REAL300017101175	0	47	-1.0	-50.85	392.82	1.79	-49.06
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1)C(=O)[O-]	REAL300017101176	0	42	-1.0	-53.80	356.60	2.09	-51.71
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C)C=C1Br)C(=O)[O-]	REAL300017101177	0	35	-1.0	-44.09	319.03	3.54	-40.55
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl)C(=O)[O-]	REAL300017101178	0	38	-1.0	-54.85	361.19	0.36	-54.49
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101179	0	38	-1.0	-46.21	341.71	4.16	-42.05
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C#N)C(Cl)=C1)C(=O)[O-]	REAL300017101180	0	33	-1.0	-40.81	321.02	3.04	-37.77
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(Br)C=C1C)C(=O)[O-]	REAL300017101181	0	35	-1.0	-41.82	320.93	3.75	-38.07
CO[C@H](C)[C@H](NS(=O)(=O)C1=C([N+](=O)[O-])C=CC(C)=C1C)C(=O)[O-]	REAL300017101182	0	40	-1.0	-51.46	332.67	5.02	-46.44
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101183	0	38	-1.0	-45.59	354.17	3.51	-42.08
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1C)C(=O)[O-]	REAL300017101184	0	41	-1.0	-46.54	356.78	0.55	-45.99
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F)C(=O)[O-]	REAL300017101185	0	36	-1.0	-41.69	326.89	4.05	-37.64
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(Cl)C(C#N)=C1)C(=O)[O-]	REAL300017101186	0	33	-1.0	-42.73	322.96	3.08	-39.65
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101187	0	48	-1.0	-50.40	397.68	4.02	-46.38
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1)C(=O)[O-]	REAL300017101188	0	44	-1.0	-50.84	395.66	0.13	-50.71
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101189	0	40	-1.0	-51.34	363.32	-1.55	-52.89
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(CCNC(C)=O)S1)C(=O)[O-]	REAL300017101190	0	42	-1.0	-51.42	382.80	1.21	-50.21
COC(=O)C1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)O1	REAL300017101191	0	35	-1.0	-48.14	326.26	1.08	-47.06
COC(=O)C1=CC=C(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H](C)OC)O1	REAL300017101191	1	34	-2.0	-126.81	324.50	0.69	-126.12
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)N=C(C)S1)C(=O)[O-]	REAL300017101192	0	34	-1.0	-45.57	310.98	0.88	-44.69
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101193	0	33	-2.0	-150.12	305.78	4.21	-145.91
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101193	1	34	-1.0	-52.08	312.17	3.98	-48.10
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1)C(=O)[O-]	REAL300017101194	0	35	-1.0	-41.47	342.51	3.97	-37.50
CCOC(=O)C1=C(C)C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C(C)N1	REAL300017101195	0	45	-1.0	-49.94	378.97	2.86	-47.08
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017101196	0	32	-1.0	-46.89	301.97	3.08	-43.81
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017101196	1	31	-2.0	-136.83	299.41	3.40	-133.43
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C2=CSC(C)=N2)S1)C(=O)[O-]	REAL300017101197	0	38	-1.0	-48.59	366.11	2.83	-45.76
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1)C(=O)[O-]	REAL300017101198	0	52	-1.0	-46.04	421.28	5.90	-40.14
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1)C(=O)[O-]	REAL300017101199	0	42	-1.0	-49.26	383.97	1.86	-47.40
COC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101200	0	41	-1.0	-45.89	350.80	3.67	-42.22
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101201	0	34	-1.0	-47.62	321.00	4.29	-43.33
COC1=CC(F)=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1OC	REAL300017101202	0	40	-1.0	-47.62	337.25	1.13	-46.49
COC1=CC(C)=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1OC	REAL300017101203	0	43	-1.0	-46.97	358.08	2.33	-44.64
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101204	0	33	-2.0	-126.77	332.74	4.57	-122.20
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101204	1	34	-1.0	-43.06	333.26	4.91	-38.15
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=CC2=CC=CN=C21)C(=O)[O-]	REAL300017101205	0	40	-1.0	-51.97	331.23	3.94	-48.03
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21)C(=O)[O-]	REAL300017101206	0	35	-1.0	-55.25	325.53	3.18	-52.07
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(C)C(C(N)=O)=C1)C(=O)[O-]	REAL300017101207	0	37	-1.0	-47.86	327.05	-1.60	-49.46
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1C)C(=O)[O-]	REAL300017101208	0	35	-1.0	-41.78	316.33	3.66	-38.12
CCOC(=O)C1CCCN1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101209	0	43	-1.0	-54.53	364.27	2.46	-52.07
CNC(=O)C1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CN1C	REAL300017101210	0	40	-1.0	-49.41	350.90	-0.07	-49.48
COC1=CC(C)=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C(C)=C1	REAL300017101211	0	42	-1.0	-45.28	340.40	3.07	-42.21
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2)C(=O)[O-]	REAL300017101212	0	40	-1.0	-45.47	354.50	1.90	-43.57
COC(=O)C1=CC=C(CS(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101213	0	41	-1.0	-45.31	363.85	3.63	-41.68
COC(=O)C1CCN(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)CC1	REAL300017101214	0	43	-1.0	-46.59	344.96	1.68	-44.91
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1)C(=O)[O-]	REAL300017101215	0	43	-1.0	-46.04	360.30	2.38	-43.66
COC(=O)C1=CC=CC(CS(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101216	0	41	-1.0	-49.68	362.82	3.60	-46.08
CCOC(=O)C1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)O1	REAL300017101217	0	38	-1.0	-48.33	348.12	2.01	-46.32
CCOC(=O)C1=CC=C(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H](C)OC)O1	REAL300017101217	1	37	-2.0	-129.91	341.15	2.24	-127.67
COC(=O)CCOC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101218	0	45	-1.0	-48.88	393.27	3.36	-45.52
COC1=CC(C)=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1C	REAL300017101219	0	42	-1.0	-45.57	348.67	3.15	-42.42
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2COC(=O)C2=C1)C(=O)[O-]	REAL300017101220	0	36	-1.0	-53.47	325.01	2.65	-50.82
CCOC(=O)CCCS(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101221	0	40	-1.0	-44.38	347.96	2.45	-41.93
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017101222	0	35	-1.0	-46.27	323.10	4.35	-41.92
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017101222	1	34	-2.0	-132.09	322.91	3.99	-128.10
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101223	0	34	-1.0	-47.55	325.55	4.39	-43.16
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101223	1	33	-2.0	-131.68	323.22	4.27	-127.41
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101224	0	37	-1.0	-52.19	318.53	4.61	-47.58
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br)C(=O)[O-]	REAL300017101225	0	34	-1.0	-41.83	332.05	3.67	-38.16
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(Br)C=CS1)C(=O)[O-]	REAL300017101226	0	29	-1.0	-57.15	286.76	1.47	-55.68
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=C(Br)C=CS1)C(=O)[O-]	REAL300017101226	1	28	-2.0	-133.72	292.06	2.10	-131.62
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC2=C1COC2=O)C(=O)[O-]	REAL300017101227	0	36	-1.0	-44.80	321.59	2.58	-42.22
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)C=CC2=NC=CC=C21)C(=O)[O-]	REAL300017101228	0	40	-1.0	-48.88	330.21	3.41	-45.47
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC=C(Cl)N=C1)C(=O)[O-]	REAL300017101229	0	34	-1.0	-41.96	319.72	1.59	-40.37
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2)C(=O)[O-]	REAL300017101230	0	40	-1.0	-48.87	338.39	1.11	-47.76
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Br)=CN=C1Cl)C(=O)[O-]	REAL300017101231	0	31	-1.0	-50.57	313.03	1.43	-49.14
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl)C(=O)[O-]	REAL300017101231	1	30	-2.0	-119.08	314.43	1.23	-117.85
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F)C(=O)[O-]	REAL300017101232	0	34	-1.0	-44.50	307.87	2.61	-41.89
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017101233	0	34	-1.0	-40.92	331.13	3.41	-37.51
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101234	0	41	-1.0	-53.23	359.01	1.09	-52.14
CCN1C=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C([N+](=O)[O-])=N1	REAL300017101235	0	37	-1.0	-56.65	337.24	3.16	-53.49
CCN1C=C(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H](C)OC)C([N+](=O)[O-])=N1	REAL300017101235	1	36	-2.0	-140.11	328.39	3.21	-136.90
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101236	0	34	-1.0	-55.10	318.04	3.95	-51.15
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101236	1	33	-2.0	-145.06	313.14	3.77	-141.29
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017101237	0	34	-1.0	-41.52	321.10	3.03	-38.49
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1)C(=O)[O-]	REAL300017101238	0	39	-1.0	-44.93	357.63	2.97	-41.96
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101239	0	34	-1.0	-46.05	321.49	4.31	-41.74
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101239	1	33	-2.0	-133.75	321.13	4.23	-129.52
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017101240	0	46	-1.0	-47.36	397.96	5.56	-41.80
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F)C(=O)[O-]	REAL300017101241	0	40	-1.0	-49.23	355.76	-1.47	-50.70
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F)C(=O)[O-]	REAL300017101241	1	39	-2.0	-106.65	349.93	-1.26	-107.91
CCC(=O)C1=CC=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101242	0	40	-1.0	-51.49	349.80	3.55	-47.94
CCOC(=O)N1CCN(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)CC1	REAL300017101243	0	45	-1.0	-41.52	359.71	0.69	-40.83
COC1=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C2=CC=C(Cl)N=C2C=C1	REAL300017101244	0	41	-1.0	-48.78	365.51	3.53	-45.25
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017101245	0	42	-1.0	-49.19	372.45	3.85	-45.34
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C2NC=CC=C12)C(=O)[O-]	REAL300017101246	0	35	-1.0	-62.12	314.41	1.48	-60.64
CO[C@H](C)[C@H](NS(=O)(=O)N(CCC(C)C)CCC(C)C)C(=O)[O-]	REAL300017101247	0	54	-1.0	-43.27	418.48	5.06	-38.21
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC=CC(C)=C1)C(=O)[O-]	REAL300017101248	0	38	-1.0	-46.46	330.45	3.63	-42.83
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017101249	0	40	-1.0	-51.75	360.03	-1.00	-52.75
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC=CC(F)=C1)C(=O)[O-]	REAL300017101250	0	35	-1.0	-45.08	315.45	3.03	-42.05
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC=CC=C1C)C(=O)[O-]	REAL300017101251	0	38	-1.0	-46.21	323.38	3.60	-42.61
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017101252	0	38	-1.0	-45.66	349.91	-0.22	-45.88
CCOC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C2=CC=CC=C12	REAL300017101253	0	45	-1.0	-48.54	372.87	4.74	-43.80
CCOC1=CC=C(C)C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101254	0	42	-1.0	-46.21	337.56	3.82	-42.39
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1)C(=O)[O-]	REAL300017101255	0	37	-1.0	-55.36	335.04	2.47	-52.89
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017101256	0	39	-1.0	-50.19	345.37	3.37	-46.82
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017101257	0	34	-1.0	-45.28	331.12	3.41	-41.87
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(F)=C1C#N)C(=O)[O-]	REAL300017101258	0	33	-1.0	-48.34	305.69	2.39	-45.95
CCOCCOC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101259	0	46	-1.0	-47.06	393.29	2.75	-44.31
CCCCCOC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101260	0	48	-1.0	-45.67	402.55	4.86	-40.81
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101261	0	34	-1.0	-50.60	318.87	4.49	-46.11
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101261	1	33	-2.0	-142.86	313.49	4.70	-138.16
COC(=O)C1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CC=C1F	REAL300017101262	0	38	-1.0	-45.17	344.14	2.92	-42.25
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101263	0	42	-1.0	-46.25	351.45	3.03	-43.22
COC(=O)CC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)S1	REAL300017101264	0	38	-1.0	-48.34	356.07	2.89	-45.45
COC(=O)C1=CSC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101265	0	35	-1.0	-45.00	332.93	1.95	-43.05
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101266	0	44	-1.0	-47.08	372.37	4.16	-42.92
COC(=O)C1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CC=C1Cl	REAL300017101267	0	38	-1.0	-45.53	354.04	3.32	-42.21
COC(=O)C1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CC=C1C	REAL300017101268	0	41	-1.0	-45.05	355.64	3.42	-41.63
COC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101269	0	38	-1.0	-47.21	334.39	2.58	-44.63
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC2=C1CCCC2)C(=O)[O-]	REAL300017101270	0	42	-1.0	-45.89	337.00	4.80	-41.09
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017101271	0	38	-1.0	-48.96	332.63	4.04	-44.92
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=CC(Br)=C1)C(=O)[O-]	REAL300017101272	0	31	-1.0	-42.68	303.05	1.08	-41.60
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1)C(=O)[O-]	REAL300017101273	0	36	-1.0	-42.23	341.19	3.70	-38.53
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2COCC2=C1)C(=O)[O-]	REAL300017101274	0	37	-1.0	-45.66	320.78	1.54	-44.12
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1)C(=O)[O-]	REAL300017101275	0	37	-1.0	-43.42	335.48	-2.28	-45.70
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2N=C(C(C)(C)C)SC2=C1)C(=O)[O-]	REAL300017101276	0	46	-1.0	-48.92	399.72	4.23	-44.69
COC(=O)CC1(CS(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)CC1	REAL300017101277	0	41	-1.0	-49.88	348.16	2.69	-47.19
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101278	0	37	-1.0	-49.20	342.50	2.38	-46.82
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=C(F)C=C1F)C(=O)[O-]	REAL300017101279	0	35	-1.0	-45.29	307.22	2.68	-42.61
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101280	0	39	-1.0	-43.45	336.27	3.56	-39.89
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2C(=C1)C=NN2C(C)C)C(=O)[O-]	REAL300017101281	0	44	-1.0	-47.67	375.54	3.78	-43.89
CCCCCCN1C=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C(=O)NC1=O	REAL300017101282	0	50	-1.0	-53.69	411.47	2.73	-50.96
CCCCCCN1C=C(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H](C)OC)C(=O)NC1=O	REAL300017101282	1	49	-2.0	-139.70	415.99	3.14	-136.56
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(N2C=C(C)C=N2)C(F)=C1)C(=O)[O-]	REAL300017101283	0	42	-1.0	-46.32	368.40	4.10	-42.22
COC(=O)C1=CC(OC)=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)S1	REAL300017101284	0	39	-1.0	-42.81	351.90	1.00	-41.81
CCS(=O)(=O)NCCS(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101285	0	39	-1.0	-49.69	349.14	-3.01	-52.70
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(F)=C(C)C=C1F)C(=O)[O-]	REAL300017101286	0	35	-1.0	-44.16	305.33	2.63	-41.53
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1Cl)C(=O)[O-]	REAL300017101287	0	37	-1.0	-56.87	343.09	4.00	-52.87
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(Br)O1)C(=O)[O-]	REAL300017101288	0	29	-1.0	-45.76	291.09	1.01	-44.75
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=CC=C(Br)O1)C(=O)[O-]	REAL300017101288	1	28	-2.0	-129.87	284.13	1.25	-128.62
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)C2=CC(F)=CC=C2O1)C(=O)[O-]	REAL300017101289	0	38	-1.0	-50.22	337.12	3.86	-46.36
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(Cl)SC(Br)=C1)C(=O)[O-]	REAL300017101290	0	29	-1.0	-51.78	312.03	2.42	-49.36
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1)C(=O)[O-]	REAL300017101290	1	28	-2.0	-121.72	312.27	2.16	-119.56
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=CC(F)=CC=C2S1)C(=O)[O-]	REAL300017101291	0	35	-1.0	-44.20	330.14	3.77	-40.43
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1)C(=O)[O-]	REAL300017101292	0	35	-1.0	-44.94	342.11	4.24	-40.70
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)SC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017101293	0	38	-1.0	-44.92	352.10	5.12	-39.80
CO[C@H](C)[C@H](NS(=O)(=O)C1=CSC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017101294	0	35	-1.0	-47.47	340.77	4.13	-43.34
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21)C(=O)[O-]	REAL300017101295	0	38	-1.0	-49.58	332.95	5.10	-44.48
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017101296	0	38	-1.0	-47.66	339.36	4.95	-42.71
CCOC(=O)C1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CN1C	REAL300017101297	0	42	-1.0	-53.01	369.75	3.32	-49.69
CCOC(=O)C1CC2=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CC=C2O1	REAL300017101298	0	46	-1.0	-50.47	398.30	4.48	-45.99
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1)C(=O)[O-]	REAL300017101299	0	38	-1.0	-54.13	351.82	-0.18	-54.31
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O)C(=O)[O-]	REAL300017101300	0	41	-1.0	-48.14	373.43	2.15	-45.99
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OCC2=NC=NN2C)C=C1)C(=O)[O-]	REAL300017101301	0	45	-1.0	-50.88	393.26	3.81	-47.07
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)C2=C(F)C=CC=C2S1)C(=O)[O-]	REAL300017101302	0	38	-1.0	-49.40	344.21	4.49	-44.91
CO[C@H](C)[C@H](NS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1)C(=O)[O-]	REAL300017101303	0	43	-1.0	-48.36	385.28	-0.70	-49.06
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=C(F)C=C(C#N)C=C1F)C(=O)[O-]	REAL300017101304	0	32	-2.0	-132.56	309.05	3.17	-129.39
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(F)C=C(C#N)C=C1F)C(=O)[O-]	REAL300017101304	1	33	-1.0	-42.73	315.56	2.93	-39.80
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C)C(N(C)C)=C1)C(=O)[O-]	REAL300017101305	0	43	-1.0	-45.42	359.41	2.89	-42.53
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C(Cl)N1C)C(=O)[O-]	REAL300017101306	0	32	-1.0	-44.30	301.69	1.23	-43.07
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=C(Cl)C=C1C)C(=O)[O-]	REAL300017101307	0	37	-1.0	-40.71	339.37	4.02	-36.69
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(SC)C(Cl)=C1)C(=O)[O-]	REAL300017101308	0	36	-1.0	-45.10	340.01	3.71	-41.39
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(C)C(Cl)=N1)C(=O)[O-]	REAL300017101309	0	32	-1.0	-52.08	306.90	1.11	-50.97
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N)C(=O)[O-]	REAL300017101310	0	35	-1.0	-52.60	324.39	2.77	-49.83
CO[C@H](C)[C@H](NS(=O)(=O)CCC(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017101311	0	44	-1.0	-50.90	386.37	4.73	-46.17
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(N(C)C)=CC=C1Br)C(=O)[O-]	REAL300017101312	0	40	-1.0	-46.39	353.35	3.40	-42.99
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN2N=C(C)C(Cl)=C2N=C1)C(=O)[O-]	REAL300017101313	0	37	-1.0	-46.51	340.58	1.91	-44.60
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101314	0	38	-1.0	-47.36	346.92	4.27	-43.09
CCC1=NN(C)C(CC)=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101315	0	44	-1.0	-49.43	362.95	2.75	-46.68
CCC1=NOC2=NC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C12	REAL300017101316	0	39	-1.0	-48.36	347.95	-0.01	-48.37
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=C(F)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017101317	0	37	-1.0	-45.46	339.76	3.60	-41.86
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101318	0	38	-1.0	-47.18	336.59	3.84	-43.34
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12)C(=O)[O-]	REAL300017101319	0	35	-1.0	-60.67	320.79	2.06	-58.61
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O)C(=O)[O-]	REAL300017101320	0	40	-1.0	-50.47	350.50	0.29	-50.18
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017101321	0	31	-1.0	-39.44	307.20	1.33	-38.11
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017101321	1	30	-2.0	-120.28	305.18	1.70	-118.58
COC(=O)C1CCCCC1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101322	0	44	-1.0	-42.78	347.93	3.53	-39.25
COC(=O)C1(C2=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C2)CC1	REAL300017101323	0	45	-1.0	-49.07	385.06	4.91	-44.16
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN2CCCCC2=N1)C(=O)[O-]	REAL300017101324	0	39	-1.0	-59.04	326.96	2.81	-56.23
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC=C(Cl)C=C1C#N)C(=O)[O-]	REAL300017101325	0	36	-1.0	-48.26	344.14	3.70	-44.56
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1)C(=O)[O-]	REAL300017101326	0	38	-1.0	-43.62	355.31	0.37	-43.25
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1)C(=O)[O-]	REAL300017101327	0	41	-1.0	-46.85	351.67	6.01	-40.84
CCC1=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C(C(=O)OC)O1	REAL300017101328	0	41	-1.0	-44.98	364.62	2.60	-42.38
CO[C@H](C)[C@H](NS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1)C(=O)[O-]	REAL300017101329	0	49	-1.0	-62.21	392.40	3.84	-58.37
COC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C(C)=C1F	REAL300017101330	0	39	-1.0	-45.85	330.09	2.35	-43.50
CO[C@H](C)[C@H](NS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1)C(=O)[O-]	REAL300017101331	0	52	-1.0	-46.11	402.92	3.83	-42.28
CO[C@H](C)[C@H](NS(=O)(=O)C1CN(C(=O)C2CCCC2)C1)C(=O)[O-]	REAL300017101332	0	46	-1.0	-41.62	373.02	2.30	-39.32
CO[C@H](C)[C@H](NS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1)C(=O)[O-]	REAL300017101333	0	43	-1.0	-41.19	378.71	2.83	-38.36
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101334	0	40	-1.0	-45.75	358.39	4.43	-41.32
CO[C@H](C)[C@H](NS(=O)(=O)CC1(C#N)CCCCC1)C(=O)[O-]	REAL300017101335	0	42	-1.0	-45.07	340.30	3.15	-41.92
CO[C@H](C)[C@H](NS(=O)(=O)CC1(C)CCCCC1)C(=O)[O-]	REAL300017101336	0	44	-1.0	-44.03	335.12	3.75	-40.28
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2OCC1)C(=O)[O-]	REAL300017101337	0	41	-1.0	-48.52	341.77	3.60	-44.92
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(CC(F)F)N=C1)C(=O)[O-]	REAL300017101338	0	35	-1.0	-48.09	322.73	1.14	-46.95
COC1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CC=C1F	REAL300017101339	0	36	-1.0	-45.04	322.45	1.65	-43.39
COCCOC1=CC=C(F)C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101340	0	43	-1.0	-45.43	348.33	3.18	-42.25
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101341	0	46	-1.0	-47.46	403.01	3.55	-43.91
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC=C1C(C)C)C(=O)[O-]	REAL300017101342	0	41	-1.0	-44.06	333.24	4.17	-39.89
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1)C(=O)[O-]	REAL300017101343	0	46	-1.0	-43.13	380.77	5.75	-37.38
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CC=C2O1	REAL300017101344	0	47	-1.0	-46.52	410.17	4.97	-41.55
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101345	0	44	-1.0	-45.72	372.66	4.60	-41.12
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C(=O)[O-]	REAL300017101346	0	32	-1.0	-50.30	318.77	3.23	-47.07
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C(=O)[O-]	REAL300017101346	1	31	-2.0	-123.64	313.10	3.68	-119.96
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=C(Cl)S1)C(=O)[O-]	REAL300017101347	0	32	-1.0	-43.04	315.70	2.50	-40.54
COC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C(F)=C1	REAL300017101348	0	36	-1.0	-49.25	308.03	1.21	-48.04
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)C=CC(C)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101349	0	40	-1.0	-51.93	343.06	5.28	-46.65
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1)C(=O)[O-]	REAL300017101350	0	38	-1.0	-45.11	347.70	4.06	-41.05
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C([N+](=O)[O-])=C1C)C(=O)[O-]	REAL300017101351	0	42	-1.0	-40.50	369.78	5.17	-35.33
CCC1=CC=CC=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101352	0	38	-1.0	-44.28	315.48	3.94	-40.34
COC(=O)NC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101353	0	40	-1.0	-47.65	353.89	0.50	-47.15
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(N(C)C)=C1)C(=O)[O-]	REAL300017101354	0	40	-1.0	-47.61	337.31	2.66	-44.95
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2OC1)C(=O)[O-]	REAL300017101355	0	38	-1.0	-48.22	332.12	2.79	-45.43
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(C(F)F)=C1)C(=O)[O-]	REAL300017101357	0	35	-1.0	-47.77	318.97	3.17	-44.60
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017101358	0	35	-1.0	-40.89	342.26	3.82	-37.07
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C(=O)[O-]	REAL300017101359	0	35	-1.0	-44.69	318.43	2.94	-41.75
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=CC(Br)=C1)C(=O)[O-]	REAL300017101360	0	35	-1.0	-43.65	329.18	3.57	-40.08
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101361	0	43	-1.0	-42.70	333.83	0.25	-42.45
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC=C1SC)C(=O)[O-]	REAL300017101362	0	36	-1.0	-46.27	317.28	3.22	-43.05
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C)C(=O)[O-]	REAL300017101363	0	43	-1.0	-53.58	360.14	2.61	-50.97
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C(=O)[O-]	REAL300017101364	0	44	-1.0	-51.28	373.86	2.65	-48.63
COC1=C(F)C=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1[N+](=O)[O-]	REAL300017101365	0	38	-1.0	-42.42	348.27	3.07	-39.35
COC(=O)NC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1[N+](=O)[O-]	REAL300017101366	0	42	-1.0	-45.78	375.53	1.60	-44.18
COC(=O)C1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C(OC)=C1	REAL300017101367	0	42	-1.0	-46.83	353.53	2.73	-44.10
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Br)=C(F)C=C1C)C(=O)[O-]	REAL300017101368	0	35	-1.0	-38.97	321.50	3.51	-35.46
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017101369	0	40	-1.0	-43.98	343.33	4.29	-39.69
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC=CC2=CC=CN=C21)C(=O)[O-]	REAL300017101370	0	40	-1.0	-55.00	345.95	3.44	-51.56
CO[C@H](C)[C@H](NS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)[O-]	REAL300017101371	0	38	-1.0	-65.85	325.28	-1.54	-67.39
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C)C(=O)[O-]	REAL300017101372	0	42	-1.0	-47.58	365.05	3.15	-44.43
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)C(=O)[O-]	REAL300017101373	0	37	-1.0	-45.93	334.74	2.47	-43.46
COC1=CC(F)=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C(F)=C1	REAL300017101374	0	36	-1.0	-47.11	324.28	1.84	-45.27
COC1=CC(F)=C(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H](C)OC)C(F)=C1	REAL300017101374	1	35	-2.0	-140.05	317.75	2.08	-137.97
CCOC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C(C)=C1	REAL300017101375	0	42	-1.0	-45.26	349.23	3.31	-41.95
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101376	0	40	-1.0	-44.98	361.42	-1.59	-46.57
CO[C@H](C)[C@H](NS(=O)(=O)CCS(C)(=O)=O)C(=O)[O-]	REAL300017101377	0	34	-1.0	-57.05	309.78	-2.57	-59.62
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101378	0	41	-1.0	-52.64	354.12	4.38	-48.26
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC=C1OC(F)F)C(=O)[O-]	REAL300017101379	0	36	-1.0	-45.65	305.81	2.26	-43.39
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(SC)C=C1)C(=O)[O-]	REAL300017101380	0	36	-1.0	-44.76	325.01	3.26	-41.50
CCCOC(=O)C1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101381	0	44	-1.0	-44.53	384.60	4.68	-39.85
CCC(=O)NC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101382	0	42	-1.0	-50.56	363.36	1.98	-48.58
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017101383	0	38	-1.0	-44.93	347.77	3.95	-40.98
CCN(CC1=CC=CC=C1)S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101384	0	43	-1.0	-44.77	353.94	3.95	-40.82
CCN1C=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)N=C1C	REAL300017101385	0	38	-1.0	-55.62	332.28	2.08	-53.54
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017101386	0	31	-1.0	-43.48	306.96	1.25	-42.23
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017101386	1	30	-2.0	-122.77	303.09	1.69	-121.08
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC2=C1OCCO2)C(=O)[O-]	REAL300017101387	0	38	-1.0	-49.76	329.02	1.93	-47.83
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC2=NC=CC=C21)C(=O)[O-]	REAL300017101388	0	37	-1.0	-48.73	322.61	2.76	-45.97
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1)C(=O)[O-]	REAL300017101389	0	44	-1.0	-47.91	374.74	4.13	-43.78
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017101390	0	32	-1.0	-51.31	285.97	2.01	-49.30
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017101390	1	31	-2.0	-137.97	296.48	2.03	-135.94
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Br)=CC=C1F)C(=O)[O-]	REAL300017101391	0	32	-1.0	-43.62	299.85	2.53	-41.09
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017101392	0	38	-1.0	-43.25	339.31	3.78	-39.47
CO[C@H](C)[C@H](NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300017101393	0	38	-1.0	-47.29	359.54	3.02	-44.27
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C)C(=O)[O-]	REAL300017101394	0	40	-1.0	-47.57	351.11	1.97	-45.60
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC=C(Br)C=C1F)C(=O)[O-]	REAL300017101395	0	35	-1.0	-44.30	334.62	3.60	-40.70
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C2ON=C(C)C2=C1)C(=O)[O-]	REAL300017101396	0	36	-1.0	-49.14	326.47	-0.74	-49.88
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(CCCCl)C=C1)C(=O)[O-]	REAL300017101397	0	41	-1.0	-46.45	368.25	5.12	-41.33
COCC1=CC=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101398	0	39	-1.0	-46.68	341.78	2.00	-44.68
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017101399	0	34	-1.0	-41.64	332.05	3.67	-37.97
COC(=O)C1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C(C(=O)OC)S1	REAL300017101400	0	41	-1.0	-48.13	381.80	3.51	-44.62
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101401	0	38	-1.0	-47.42	336.16	3.82	-43.60
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017101402	0	35	-1.0	-47.25	322.60	3.40	-43.85
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1)C(=O)[O-]	REAL300017101403	0	44	-1.0	-62.20	383.28	0.79	-61.41
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL300017101404	0	39	-1.0	-41.34	352.05	2.70	-38.64
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Br)=CC=C1Cl)C(=O)[O-]	REAL300017101405	0	32	-1.0	-42.00	320.72	3.48	-38.52
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C)C(=O)[O-]	REAL300017101406	0	40	-1.0	-43.36	354.48	-0.34	-43.70
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C)C(=O)[O-]	REAL300017101407	0	37	-2.0	-103.39	330.50	3.64	-99.75
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101408	0	34	-2.0	-114.31	331.43	3.33	-110.98
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017101409	0	41	-2.0	-97.34	371.64	1.43	-95.91
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101410	0	42	-2.0	-101.37	358.61	3.92	-97.45
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101411	0	41	-2.0	-112.47	349.48	3.40	-109.07
COC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1CC(=O)[O-]	REAL300017101412	0	41	-2.0	-110.40	363.75	2.93	-107.47
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017101413	0	40	-2.0	-110.67	343.15	4.22	-106.45
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C)C(=O)[O-]	REAL300017101414	0	38	-2.0	-108.26	331.68	1.45	-106.81
COC1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CC(C(=O)[O-])=C1OC	REAL300017101415	0	42	-2.0	-115.94	373.24	2.67	-113.27
CCOC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1C(=O)[O-]	REAL300017101416	0	41	-2.0	-125.66	364.33	3.81	-121.85
CO[C@H](C)[C@H](NS(=O)(=O)C1=CSC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101417	0	31	-2.0	-109.51	306.83	1.87	-107.64
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101418	0	34	-2.0	-109.74	317.66	1.94	-107.80
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101419	0	40	-2.0	-118.80	357.34	2.62	-116.18
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017101420	0	44	-2.0	-99.58	393.01	4.06	-95.52
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017101421	0	38	-2.0	-100.51	360.37	3.62	-96.89
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017101422	0	41	-2.0	-102.40	366.33	3.83	-98.57
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017101423	0	47	-2.0	-98.55	406.87	4.72	-93.83
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101424	0	34	-2.0	-104.31	342.61	3.71	-100.60
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C(=O)[O-]	REAL300017101425	0	34	-2.0	-101.23	343.03	3.88	-97.35
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017101426	0	40	-2.0	-118.94	341.62	4.01	-114.93
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C)C(=O)[O-]	REAL300017101427	0	37	-2.0	-106.70	326.28	3.64	-103.06
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101428	0	34	-2.0	-111.63	336.47	3.45	-108.18
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101429	0	34	-2.0	-110.43	321.58	2.90	-107.53
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017101430	0	34	-2.0	-101.58	328.86	3.40	-98.18
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017101431	0	34	-2.0	-106.98	317.79	2.84	-104.14
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C)C(=O)[O-]	REAL300017101432	0	37	-2.0	-103.98	339.32	4.04	-99.94
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101433	0	34	-2.0	-106.28	335.88	3.38	-102.90
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101434	0	34	-2.0	-103.78	333.29	3.30	-100.48
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F)C(=O)[O-]	REAL300017101435	0	37	-2.0	-103.99	327.26	3.11	-100.88
CCOC(=O)C1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CC=C1F	REAL300017101436	0	41	-1.0	-46.64	367.92	3.88	-42.76
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C(=O)[O-]	REAL300017101437	0	40	-1.0	-49.52	341.76	2.82	-46.70
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017101438	0	32	-1.0	-42.14	305.84	2.92	-39.22
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101439	0	51	-1.0	-55.93	412.36	6.09	-49.84
CO[C@H](C)[C@H](NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017101440	0	35	-1.0	-48.09	335.06	3.84	-44.25
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C#N)C=C1Cl)C(=O)[O-]	REAL300017101441	0	33	-1.0	-43.30	321.23	3.23	-40.07
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1F)C(=O)[O-]	REAL300017101442	0	39	-1.0	-55.14	348.68	1.42	-53.72
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017101443	0	40	-1.0	-47.58	343.64	2.87	-44.71
COC1=CC(Cl)=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1Cl	REAL300017101444	0	36	-1.0	-41.95	340.20	2.58	-39.37
CCC1=CC=CC(CC)=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101445	0	44	-1.0	-43.31	337.37	5.20	-38.11
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=CC(S(C)(=O)=O)=C1C)C(=O)[O-]	REAL300017101446	0	44	-1.0	-43.68	368.84	1.11	-42.57
COC(=O)C1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CS1	REAL300017101447	0	35	-1.0	-47.01	332.09	1.92	-45.09
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101448	0	41	-1.0	-46.95	369.20	4.77	-42.18
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300017101449	0	43	-1.0	-45.79	390.21	5.60	-40.19
CO[C@H](C)[C@H](NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300017101450	0	38	-1.0	-50.22	352.90	2.97	-47.25
CO[C@H](C)[C@H](NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300017101451	0	38	-1.0	-47.23	369.86	3.48	-43.75
COC(=O)C1=CC=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1C	REAL300017101452	0	41	-1.0	-49.14	348.33	3.51	-45.63
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017101453	0	34	-1.0	-42.40	336.23	3.57	-38.83
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)N(C(C)C)N=C1C)C(=O)[O-]	REAL300017101454	0	44	-1.0	-49.42	360.13	2.74	-46.68
CCOC(=O)N1CCC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)CC1	REAL300017101455	0	46	-1.0	-47.09	377.22	2.15	-44.94
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C2=COC(C)=N2)C=C1)C(=O)[O-]	REAL300017101456	0	41	-1.0	-49.75	361.19	1.32	-48.43
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017101457	0	31	-1.0	-40.31	311.91	1.33	-38.98
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2O1)C(=O)[O-]	REAL300017101458	0	35	-1.0	-52.93	316.48	2.66	-50.27
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C(=O)[O-]	REAL300017101458	1	34	-2.0	-137.02	314.48	2.31	-134.71
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2OCOC2=C1)C(=O)[O-]	REAL300017101459	0	35	-1.0	-46.69	312.75	0.94	-45.75
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C2CCCN21)C(=O)[O-]	REAL300017101460	0	36	-1.0	-52.38	314.45	1.73	-50.65
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2OCCCC2=C1)C(=O)[O-]	REAL300017101461	0	40	-1.0	-48.40	340.42	2.91	-45.49
COC1=CC=C(Cl)C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101462	0	36	-1.0	-46.81	329.96	2.14	-44.67
COC(=O)C1=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C2=CC=CC=C2S1	REAL300017101463	0	41	-1.0	-53.84	372.61	4.70	-49.14
COC(=O)CC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101464	0	41	-1.0	-48.27	361.77	3.69	-44.58
CO[C@H](C)[C@H](NS(=O)(=O)C1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017101465	0	39	-1.0	-58.59	327.78	3.98	-54.61
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1)C(=O)[O-]	REAL300017101466	0	42	-1.0	-49.87	368.44	4.07	-45.80
CO[C@H](C)[C@H](NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017101467	0	47	-1.0	-45.99	403.34	3.36	-42.63
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1)C(=O)[O-]	REAL300017101468	0	34	-1.0	-42.28	322.93	2.59	-39.69
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2CCN(C(C)=O)C2=C1)C(=O)[O-]	REAL300017101469	0	43	-1.0	-63.41	365.54	3.31	-60.10
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017101470	0	32	-1.0	-44.31	317.63	3.46	-40.85
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1)C(=O)[O-]	REAL300017101471	0	32	-1.0	-42.45	322.85	3.36	-39.09
COC1=CC(C)=CC(C)=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101472	0	42	-1.0	-50.40	345.37	3.83	-46.57
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C#N)C(C)=C1)C(=O)[O-]	REAL300017101473	0	36	-1.0	-42.43	326.70	3.17	-39.26
COC(=O)C1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1F	REAL300017101474	0	38	-1.0	-47.81	346.03	2.97	-44.84
COC1=CC=C(Cl)C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101475	0	36	-1.0	-42.51	313.54	2.90	-39.61
COC1=CC=C(C)C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101476	0	39	-1.0	-46.07	327.67	2.39	-43.68
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C#N)C(Br)=C1)C(=O)[O-]	REAL300017101477	0	33	-1.0	-40.70	325.30	3.14	-37.56
COC1=CC(C)=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1Cl	REAL300017101478	0	39	-1.0	-43.95	344.17	2.82	-41.13
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)S1	REAL300017101479	0	38	-1.0	-38.59	352.26	2.71	-35.88
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(NC(C)=O)C(F)=C1)C(=O)[O-]	REAL300017101480	0	39	-1.0	-47.35	345.99	1.26	-46.09
COC1=CC(Cl)=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1OC	REAL300017101481	0	40	-1.0	-55.27	355.76	1.94	-53.33
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1)C(=O)[O-]	REAL300017101482	0	36	-1.0	-46.28	330.27	1.89	-44.39
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1)C(=O)[O-]	REAL300017101483	0	35	-1.0	-40.37	329.13	3.30	-37.07
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1C	REAL300017101484	0	43	-1.0	-46.39	378.06	-0.63	-47.02
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(CC#N)=C1)C(=O)[O-]	REAL300017101485	0	36	-1.0	-47.88	328.97	3.44	-44.44
COC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C(Br)=C1	REAL300017101486	0	36	-1.0	-45.43	331.36	2.30	-43.13
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1)C(=O)[O-]	REAL300017101487	0	37	-1.0	-58.17	343.49	-2.10	-60.27
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=C(C=C1C)OCO2)C(=O)[O-]	REAL300017101488	0	38	-1.0	-44.11	323.90	1.75	-42.36
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101489	0	38	-1.0	-50.09	336.01	3.38	-46.71
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017101490	0	32	-1.0	-42.24	316.18	3.36	-38.88
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)C=C(F)C=C1C)C(=O)[O-]	REAL300017101491	0	38	-1.0	-43.10	319.22	3.91	-39.19
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1Br)C(=O)[O-]	REAL300017101492	0	32	-1.0	-41.45	318.62	3.52	-37.93
COC1=CC2=C(C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)OCC(=O)N2	REAL300017101493	0	42	-1.0	-44.99	347.45	-0.40	-45.39
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C#N)S1)C(=O)[O-]	REAL300017101494	0	30	-1.0	-41.50	299.22	1.83	-39.67
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC2=NSN=C21)C(=O)[O-]	REAL300017101495	0	33	-1.0	-48.95	298.31	0.64	-48.31
COC1=CN=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101496	0	35	-1.0	-46.06	309.39	-0.28	-46.34
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(Br)=C1F)C(=O)[O-]	REAL300017101497	0	32	-1.0	-47.57	299.18	2.52	-45.05
COC(=O)C1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1OC	REAL300017101498	0	42	-1.0	-47.66	366.89	2.95	-44.71
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017101499	0	36	-1.0	-50.40	337.96	-0.43	-50.83
CCOC1=CC=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101500	0	39	-1.0	-47.76	338.07	2.50	-45.26
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2)C(=O)[O-]	REAL300017101501	0	43	-1.0	-51.90	363.35	3.49	-48.41
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1)C(=O)[O-]	REAL300017101502	0	36	-1.0	-40.54	343.13	3.47	-37.07
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017101503	0	34	-2.0	-100.79	336.17	3.68	-97.11
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101504	0	38	-2.0	-105.96	325.13	2.92	-103.04
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101505	0	35	-2.0	-117.81	322.08	0.85	-116.96
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017101506	0	38	-2.0	-103.01	346.63	4.14	-98.87
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017101507	0	34	-2.0	-100.10	330.31	3.56	-96.54
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017101508	0	40	-2.0	-99.44	358.50	4.44	-95.00
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F)C(=O)[O-]	REAL300017101509	0	34	-2.0	-102.40	308.06	2.49	-99.91
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017101510	0	37	-2.0	-101.82	337.10	3.63	-98.19
COC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1C(=O)[O-]	REAL300017101511	0	38	-2.0	-117.65	342.47	2.91	-114.74
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017101512	0	38	-2.0	-101.87	346.24	3.12	-98.75
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017101513	0	38	-2.0	-102.52	350.56	3.16	-99.36
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F)C(=O)[O-]	REAL300017101514	0	34	-2.0	-106.28	306.95	2.49	-103.79
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017101515	0	34	-2.0	-104.11	325.77	3.20	-100.91
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017101516	0	37	-2.0	-128.35	326.54	3.10	-125.25
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017101517	0	42	-2.0	-98.29	378.67	4.27	-94.02
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017101518	0	34	-2.0	-99.37	314.35	2.57	-96.80
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017101518	1	33	-3.0	-195.00	318.12	3.25	-191.75
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101519	0	40	-2.0	-115.79	352.01	4.01	-111.78
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017101520	0	36	-2.0	-101.62	343.36	3.52	-98.10
COC1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C(Cl)C=C1C(=O)[O-]	REAL300017101521	0	38	-2.0	-99.94	352.03	3.33	-96.61
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017101522	0	34	-2.0	-103.52	329.50	3.30	-100.22
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101523	0	37	-2.0	-119.50	340.02	3.49	-116.01
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F)C(=O)[O-]	REAL300017101524	0	37	-2.0	-104.61	326.79	3.10	-101.51
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl)C(=O)[O-]	REAL300017101525	0	37	-2.0	-106.94	346.47	3.99	-102.95
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101526	0	37	-2.0	-116.92	346.41	3.80	-113.12
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017101527	0	37	-2.0	-108.84	339.45	3.94	-104.90
COC1=CC(Cl)=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1C(=O)[O-]	REAL300017101528	0	38	-2.0	-115.92	352.05	3.34	-112.58
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101529	0	36	-2.0	-104.32	332.64	4.35	-99.97
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017101530	0	31	-2.0	-108.24	307.43	1.97	-106.27
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017101531	0	37	-2.0	-104.08	335.43	3.57	-100.51
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101532	0	36	-2.0	-119.60	339.84	3.90	-115.70
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C)C(=O)[O-]	REAL300017101533	0	46	-2.0	-122.94	373.66	5.46	-117.48
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101534	0	36	-2.0	-120.39	333.95	4.97	-115.42
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101535	0	43	-2.0	-122.80	359.56	4.91	-117.89
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101536	0	37	-2.0	-106.35	345.05	3.80	-102.55
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101537	0	37	-2.0	-105.20	334.43	3.37	-101.83
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101538	0	40	-2.0	-124.95	354.30	4.93	-120.02
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(Cl)=C1C#N)C(=O)[O-]	REAL300017101539	0	33	-1.0	-47.02	315.19	2.77	-44.25
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C#N)=CC=C1C)C(=O)[O-]	REAL300017101540	0	36	-1.0	-41.93	318.96	3.48	-38.45
COC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1C(=O)N(C)C	REAL300017101541	0	46	-1.0	-53.88	386.72	2.04	-51.84
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017101542	0	40	-1.0	-46.90	360.49	3.40	-43.50
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017101543	0	37	-1.0	-42.49	330.93	3.46	-39.03
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=CC=C1Br)C(=O)[O-]	REAL300017101544	0	35	-1.0	-45.63	324.97	3.67	-41.96
COC(=O)C1=COC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101545	0	35	-1.0	-48.64	326.60	1.03	-47.61
COC(=O)C1=COC(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101545	1	34	-2.0	-128.75	324.84	0.64	-128.11
COC1=CC=CC=C1N1C=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=N1	REAL300017101546	0	43	-1.0	-55.98	374.45	3.04	-52.94
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C2C=CSC2=C1)C(=O)[O-]	REAL300017101547	0	34	-1.0	-47.41	316.79	1.75	-45.66
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(N(C)C(C)=O)C=C1)C(=O)[O-]	REAL300017101548	0	42	-1.0	-57.61	364.71	2.94	-54.67
COC1=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)SC=C1	REAL300017101549	0	33	-1.0	-49.15	307.03	1.31	-47.84
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C)C(NC(C)=O)=C1)C(=O)[O-]	REAL300017101550	0	42	-1.0	-60.12	361.63	2.08	-58.04
CO[C@H](C)[C@H](NS(=O)(=O)CCCC(F)(F)F)C(=O)[O-]	REAL300017101551	0	34	-1.0	-40.32	307.27	1.83	-38.49
CO[C@H](C)[C@H](NS(=O)(=O)CC1=NOC2=CC=CC=C21)C(=O)[O-]	REAL300017101552	0	37	-1.0	-49.41	332.39	2.30	-47.11
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2)C(=O)[O-]	REAL300017101553	0	38	-1.0	-49.26	333.99	-0.16	-49.42
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2CCCN(C)C2=C1)C(=O)[O-]	REAL300017101554	0	44	-1.0	-48.68	360.93	2.83	-45.85
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1)C(=O)[O-]	REAL300017101555	0	34	-1.0	-43.48	321.19	1.53	-41.95
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=CC=C1Cl)C(=O)[O-]	REAL300017101556	0	35	-1.0	-57.13	317.82	3.37	-53.76
COC1=CC=CC(OC)=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101557	0	40	-1.0	-53.30	339.91	2.82	-50.48
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C(Cl)C(C)=C1)C(=O)[O-]	REAL300017101558	0	34	-1.0	-43.42	317.12	1.51	-41.91
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1)C(=O)[O-]	REAL300017101559	0	38	-1.0	-46.09	338.09	1.34	-44.75
CO[C@H](C)[C@H](NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017101560	0	31	-1.0	-41.73	307.89	2.04	-39.69
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017101561	0	41	-1.0	-46.73	359.71	3.93	-42.80
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(C)=C1C#N)C(=O)[O-]	REAL300017101562	0	36	-1.0	-48.05	318.87	2.86	-45.19
COC1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CC(OC)=C1	REAL300017101563	0	40	-1.0	-49.07	343.78	0.85	-48.22
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C#N)=CC=C1Cl)C(=O)[O-]	REAL300017101564	0	33	-1.0	-42.26	320.20	3.24	-39.02
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2C(=C1)N=CN2C)C(=O)[O-]	REAL300017101565	0	38	-1.0	-53.61	333.08	3.59	-50.02
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)C=CC2=CC=CN=C21)C(=O)[O-]	REAL300017101566	0	40	-1.0	-54.31	338.51	4.03	-50.28
CCC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1CC	REAL300017101567	0	44	-1.0	-47.74	363.86	4.85	-42.89
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)C=C([N+](=O)[O-])C=C1C)C(=O)[O-]	REAL300017101568	0	40	-1.0	-42.62	341.75	4.51	-38.11
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(C)=C1Cl)C(=O)[O-]	REAL300017101569	0	35	-1.0	-46.11	318.14	3.43	-42.68
COC(=O)C1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C(C)O1	REAL300017101570	0	38	-1.0	-45.16	344.39	1.80	-43.36
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=C(C)S1)C(=O)[O-]	REAL300017101571	0	35	-1.0	-45.57	317.02	2.62	-42.95
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)C=CC=C1F)C(=O)[O-]	REAL300017101572	0	35	-1.0	-48.05	306.31	3.27	-44.78
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=CN=C1N)C(=O)[O-]	REAL300017101573	0	33	-1.0	-43.30	309.57	0.13	-43.17
CCC1=NC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)S1	REAL300017101574	0	34	-1.0	-44.88	316.73	0.87	-44.01
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1)C(=O)[O-]	REAL300017101575	0	38	-1.0	-50.94	330.23	4.08	-46.86
COC(=O)C1=NSC=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101576	0	34	-1.0	-49.88	319.12	1.14	-48.74
COC(=O)C1=C(S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H](C)OC)SC=N1	REAL300017101577	0	33	-2.0	-135.32	319.93	0.28	-135.04
COC(=O)C1=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)SC=N1	REAL300017101577	1	34	-1.0	-50.93	326.88	0.04	-50.89
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=C(F)C(C)=C1)C(=O)[O-]	REAL300017101578	0	38	-1.0	-43.19	331.84	3.58	-39.61
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1)C(=O)[O-]	REAL300017101579	0	40	-1.0	-52.96	344.39	0.69	-52.27
CO[C@H](C)[C@H](NS(=O)(=O)N1CCC2(CC1)OCCO2)C(=O)[O-]	REAL300017101580	0	43	-1.0	-46.00	350.35	0.40	-45.60
COC(=O)C1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CN1C	REAL300017101581	0	39	-1.0	-49.06	345.98	2.34	-46.72
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=CC(Cl)=C1)C(=O)[O-]	REAL300017101582	0	31	-1.0	-42.80	298.48	0.97	-41.83
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(C)=C1F)C(=O)[O-]	REAL300017101583	0	35	-1.0	-49.29	298.87	2.56	-46.73
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(=O)C(C)C)C=C1)C(=O)[O-]	REAL300017101584	0	43	-1.0	-45.74	369.09	4.14	-41.60
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC(Cl)=CC=C1F)C(=O)[O-]	REAL300017101585	0	35	-1.0	-44.95	328.10	3.45	-41.50
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1)C(=O)[O-]	REAL300017101586	0	35	-1.0	-41.53	330.61	3.50	-38.03
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017101587	0	32	-1.0	-47.19	299.35	2.98	-44.21
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017101587	1	31	-2.0	-138.89	295.83	3.27	-135.62
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=CC(F)=C1)C(=O)[O-]	REAL300017101588	0	35	-1.0	-44.57	314.53	3.01	-41.56
COC1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CN=C1Cl	REAL300017101589	0	35	-1.0	-44.04	327.58	0.24	-43.80
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC(C#N)=CC=C1F)C(=O)[O-]	REAL300017101590	0	36	-1.0	-45.99	332.21	3.32	-42.67
COC(=O)C1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=N1	REAL300017101591	0	37	-1.0	-45.28	337.45	1.11	-44.17
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017101592	0	31	-1.0	-46.15	302.28	1.60	-44.55
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017101592	1	30	-2.0	-128.05	303.94	1.34	-126.71
COCC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101593	0	39	-1.0	-45.13	339.88	1.97	-43.16
COC1=CC(C#N)=CC=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101594	0	37	-1.0	-42.20	319.56	2.47	-39.73
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101595	0	38	-1.0	-44.21	356.33	3.40	-40.81
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2)C(=O)[O-]	REAL300017101596	0	35	-1.0	-56.02	328.08	0.22	-55.80
CCOC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=N1	REAL300017101597	0	38	-1.0	-45.59	335.50	-0.09	-45.68
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017101598	0	41	-1.0	-56.49	371.50	0.49	-56.00
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(F)C(NC(C)=O)=C1)C(=O)[O-]	REAL300017101599	0	39	-1.0	-51.15	348.74	1.28	-49.87
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2CCCN(C(C)=O)C2=C1)C(=O)[O-]	REAL300017101600	0	46	-1.0	-61.28	378.34	3.86	-57.42
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC2=C1OCO2)C(=O)[O-]	REAL300017101601	0	35	-1.0	-50.39	312.33	0.90	-49.49
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C)C(=O)[O-]	REAL300017101602	0	38	-1.0	-41.26	338.36	4.13	-37.13
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101603	0	42	-1.0	-48.92	357.51	-0.11	-49.03
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2CCN(C(C)=O)CCC2=C1)C(=O)[O-]	REAL300017101604	0	49	-1.0	-52.05	399.65	4.26	-47.79
COC(=O)C1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1C(F)(F)F	REAL300017101605	0	41	-1.0	-46.95	371.66	3.74	-43.21
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(C)C)=CC=C1Cl)C(=O)[O-]	REAL300017101606	0	41	-1.0	-45.22	359.68	4.77	-40.45
CO[C@H](C)[C@H](NS(=O)(=O)C1=CSC2=CC=CC=C12)C(=O)[O-]	REAL300017101607	0	35	-1.0	-45.46	318.64	3.48	-41.98
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017101608	0	35	-1.0	-42.16	322.69	4.16	-38.00
COCCNC(=O)C1=CC=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101609	0	46	-1.0	-52.89	396.34	0.44	-52.45
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101610	0	45	-1.0	-45.97	373.33	3.95	-42.02
CCOC(=O)C1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CC=C1C	REAL300017101611	0	44	-1.0	-46.08	379.42	4.39	-41.69
CCOC(=O)CC1=CC=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101612	0	44	-1.0	-48.09	383.62	4.60	-43.49
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1OC	REAL300017101613	0	43	-1.0	-52.16	380.29	2.05	-50.11
CCOC(=O)C1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C(F)C=C1C	REAL300017101614	0	44	-1.0	-45.63	372.28	4.06	-41.57
CO[C@H](C)[C@H](NS(=O)(=O)CCC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300017101615	0	38	-1.0	-43.65	346.24	4.24	-39.41
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101616	0	41	-1.0	-46.83	356.25	3.52	-43.31
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017101617	0	42	-1.0	-48.62	359.01	5.65	-42.97
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101618	0	46	-1.0	-50.15	405.62	0.08	-50.07
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017101619	0	35	-1.0	-47.09	325.83	3.51	-43.58
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CN1C	REAL300017101620	0	44	-1.0	-48.10	388.73	3.50	-44.60
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017101621	0	36	-1.0	-46.64	333.44	3.17	-43.47
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(F)F)C=C1)C(=O)[O-]	REAL300017101622	0	35	-1.0	-45.58	320.88	3.21	-42.37
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(Cl)N=C1C)C(=O)[O-]	REAL300017101623	0	34	-1.0	-43.56	310.02	1.67	-41.89
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(Br)N(C)C(C)=N1)C(=O)[O-]	REAL300017101624	0	35	-1.0	-51.92	325.63	1.67	-50.25
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=C(Br)N(C)C(C)=N1)C(=O)[O-]	REAL300017101624	1	34	-2.0	-139.88	318.54	1.99	-137.89
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017101625	0	33	-1.0	-43.28	310.11	1.13	-42.15
COC(=O)C(C)(C)CS(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101626	0	40	-1.0	-49.67	334.30	2.17	-47.50
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101627	0	45	-1.0	-53.31	378.86	3.12	-50.19
COC(=O)C1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C(F)=C1	REAL300017101628	0	38	-1.0	-49.00	333.27	2.58	-46.42
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101629	0	43	-1.0	-52.89	368.95	1.59	-51.30
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C)C(C(=O)OC(C)C)=C1)C(=O)[O-]	REAL300017101630	0	47	-1.0	-46.51	399.66	5.10	-41.41
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC=C(C)C=C1)C(=O)[O-]	REAL300017101631	0	38	-1.0	-46.06	330.45	3.64	-42.42
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101632	0	44	-1.0	-54.61	390.37	1.49	-53.12
COC(=O)C1(CS(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)CCCC1	REAL300017101633	0	44	-1.0	-44.95	359.52	3.35	-41.60
COCC1=CC(Cl)=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101634	0	39	-1.0	-44.02	358.52	2.51	-41.51
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C)=C1)C(=O)[O-]	REAL300017101635	0	38	-1.0	-41.95	339.31	3.77	-38.18
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C(=O)[O-]	REAL300017101636	0	43	-1.0	-44.87	392.12	5.64	-39.23
COC(=O)CC1=CC=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101637	0	41	-1.0	-49.53	363.67	3.71	-45.82
CO[C@H](C)[C@H](NS(=O)(=O)CC12CCC(CC1)C2)C(=O)[O-]	REAL300017101638	0	42	-1.0	-43.47	330.99	3.58	-39.89
CO[C@H](C)[C@H](NS(=O)(=O)CCC1=CC=CC=C1Br)C(=O)[O-]	REAL300017101639	0	38	-1.0	-45.79	345.70	4.17	-41.62
COC(=O)C1(CS(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)CCC1	REAL300017101640	0	41	-1.0	-44.70	344.65	2.58	-42.12
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)S1)C(=O)[O-]	REAL300017101641	0	32	-1.0	-40.91	317.38	2.45	-38.46
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101642	0	45	-1.0	-47.84	396.32	2.65	-45.19
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101643	0	48	-1.0	-47.80	418.18	3.58	-44.22
COC(=O)C1(CS(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)CCCCC1	REAL300017101644	0	47	-1.0	-46.35	371.07	4.00	-42.35
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101645	0	40	-1.0	-49.13	354.49	3.27	-45.86
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101646	0	33	-2.0	-143.57	311.82	0.91	-142.66
CO[C@H](C)[C@H](NS(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101646	1	34	-1.0	-52.30	308.08	1.03	-51.27
CO[C@H](C)[C@H](NS(=O)(=O)C1=CNC2=CC=CC=C12)C(=O)[O-]	REAL300017101647	0	36	-1.0	-50.30	305.78	1.73	-48.57
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1)C(=O)[O-]	REAL300017101648	0	45	-1.0	-52.86	384.66	6.08	-46.78
CO[C@H](C)[C@H](NS(=O)(=O)CC1=CC=CC(F)=C1Br)C(=O)[O-]	REAL300017101649	0	35	-1.0	-46.36	331.47	3.54	-42.82
CO[C@H](C)[C@H](NS(=O)(=O)CC1=C(C)C=C(C#N)C=C1C)C(=O)[O-]	REAL300017101650	0	42	-1.0	-42.61	358.82	4.54	-38.07
CO[C@H](C)[C@H](NS(=O)(=O)CCC(C)(C)C1CC1)C(=O)[O-]	REAL300017101651	0	44	-1.0	-42.91	348.52	3.67	-39.24
CO[C@H](C)[C@H](NS(=O)(=O)C=CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017101652	0	36	-1.0	-46.81	332.62	3.90	-42.91
CO[C@H](C)[C@H](NS(=O)(=O)CCCC(C)(F)F)C(=O)[O-]	REAL300017101653	0	37	-1.0	-42.24	321.76	2.35	-39.89
CO[C@H](C)[C@H](NS(=O)(=O)CCCC1=CC=CC=C1)C(=O)[O-]	REAL300017101654	0	41	-1.0	-43.53	351.00	4.51	-39.02
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017101655	0	34	-2.0	-98.78	317.66	2.56	-96.22
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017101655	1	33	-3.0	-186.39	329.58	2.60	-183.79
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)OC(C(N)=O)=C1)C(=O)[O-]	REAL300017101656	0	36	-1.0	-46.51	325.79	-2.15	-48.66
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1OC	REAL300017101657	0	45	-2.0	-118.14	377.96	3.34	-114.80
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101658	0	38	-2.0	-106.73	327.21	2.63	-104.10
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017101659	0	34	-2.0	-127.32	305.08	2.43	-124.89
CCCC1=CC=CC=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101660	0	41	-1.0	-43.77	335.57	4.66	-39.11
CO[C@H](C)[C@H](NS(=O)(=O)CC1=NOC2=C1CCCC2)C(=O)[O-]	REAL300017101661	0	41	-1.0	-48.62	344.43	2.89	-45.73
CO[C@H](C)[C@H](NS(=O)(=O)C1=CSC=C1C(F)F)C(=O)[O-]	REAL300017101662	0	32	-1.0	-45.46	295.99	2.40	-43.06
CO[C@H](C)[C@H](NS(=O)(=O)CCC1=CC=CC(F)=C1)C(=O)[O-]	REAL300017101663	0	38	-1.0	-44.60	336.95	3.81	-40.79
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)N(CC2=CC=CC=C2)N=C1C)C(=O)[O-]	REAL300017101664	0	48	-1.0	-50.08	404.46	5.19	-44.89
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC2=CC=NC=C21)C(=O)[O-]	REAL300017101665	0	37	-1.0	-51.08	322.71	2.83	-48.25
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCN2C(C)=O)C(=O)[O-]	REAL300017101666	0	52	-1.0	-59.39	412.17	4.69	-54.70
COC(=O)C1=CN(C)C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101667	0	39	-1.0	-49.59	346.06	2.48	-47.11
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1)C(=O)[O-]	REAL300017101668	0	46	-1.0	-44.64	380.36	2.32	-42.32
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1)C(=O)[O-]	REAL300017101669	0	47	-1.0	-61.14	397.41	4.93	-56.21
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C21	REAL300017101670	0	46	-1.0	-63.49	387.54	4.22	-59.27
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(C2CCC2)N=C1)C(=O)[O-]	REAL300017101671	0	39	-1.0	-48.52	334.70	1.93	-46.59
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=NN1C1CCC1)C(=O)[O-]	REAL300017101672	0	39	-1.0	-46.29	328.78	2.00	-44.29
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=NN1CC1CCC1)C(=O)[O-]	REAL300017101673	0	42	-1.0	-44.97	351.66	2.75	-42.22
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101674	0	36	-3.0	-196.81	343.34	3.42	-193.39
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1O)C(=O)[O-]	REAL300017101675	0	38	-2.0	-120.05	344.04	1.98	-118.07
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-])C(=O)[O-]	REAL300017101676	0	34	-3.0	-200.86	308.05	2.17	-198.69
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O)C(=O)[O-]	REAL300017101676	1	35	-2.0	-110.64	323.49	0.59	-110.05
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1)C(=O)[O-]	REAL300017101677	0	33	-2.0	-100.32	304.90	1.56	-98.76
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)NN=C1C(=O)[O-])C(=O)[O-]	REAL300017101678	0	34	-2.0	-122.19	307.86	0.76	-121.43
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1C)C(=O)[O-]	REAL300017101679	0	37	-2.0	-108.09	327.43	3.43	-104.66
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101680	0	31	-2.0	-102.71	298.98	1.32	-101.39
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1)C(=O)[O-]	REAL300017101681	0	38	-1.0	-48.84	353.56	3.19	-45.65
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2NC(=O)COC2=C1)C(=O)[O-]	REAL300017101682	0	38	-1.0	-46.56	337.44	-0.49	-47.05
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017101683	0	28	-2.0	-129.44	289.06	0.48	-128.96
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017101683	1	29	-1.0	-42.89	281.25	1.39	-41.50
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C2CCCCN21)C(=O)[O-]	REAL300017101684	0	39	-1.0	-56.93	325.07	2.04	-54.89
COC1=C(F)C=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1F	REAL300017101685	0	36	-1.0	-44.07	332.59	1.82	-42.25
COC1=CC(F)=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1F	REAL300017101686	0	36	-1.0	-44.44	315.34	1.31	-43.13
COC1=CC(C(C)C)=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1C	REAL300017101687	0	48	-1.0	-45.02	381.49	4.29	-40.73
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(F)=CC=C1OC(C)C)C(=O)[O-]	REAL300017101688	0	42	-1.0	-45.78	360.22	3.67	-42.11
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)SC=C1C)C(=O)[O-]	REAL300017101689	0	35	-1.0	-43.80	307.44	2.85	-40.95
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC2=C1OC(C)C2)C(=O)[O-]	REAL300017101690	0	40	-1.0	-51.06	342.47	2.83	-48.23
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017101691	0	40	-1.0	-46.32	355.39	1.95	-44.37
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1)C(=O)[O-]	REAL300017101692	0	40	-1.0	-45.36	353.04	4.46	-40.90
COC1=C(F)C=CC(F)=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101693	0	36	-1.0	-46.73	320.90	2.90	-43.83
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-][C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101693	1	35	-2.0	-138.74	316.22	3.16	-135.58
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)SC(C)=C1Br)C(=O)[O-]	REAL300017101694	0	35	-1.0	-43.62	326.48	3.57	-40.05
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CCC2C)C(=O)[O-]	REAL300017101695	0	49	-1.0	-59.47	393.45	4.28	-55.19
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2)C(=O)[O-]	REAL300017101696	0	38	-1.0	-50.19	336.93	2.80	-47.39
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CC2C)C(=O)[O-]	REAL300017101697	0	46	-1.0	-60.60	386.15	3.89	-56.71
CO[C@H](C)[C@H](NS(=O)(=O)C1=CSC=C1Cl)C(=O)[O-]	REAL300017101698	0	29	-1.0	-54.49	289.54	1.59	-52.90
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Br)=NN1C)C(=O)[O-]	REAL300017101699	0	32	-1.0	-43.54	305.74	0.38	-43.16
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017101700	0	34	-1.0	-42.65	320.61	1.44	-41.21
CO[C@H](C)[C@H](NS(=O)(=O)C1=C2N=CC=CN2N=C1C)C(=O)[O-]	REAL300017101701	0	37	-1.0	-59.85	327.08	1.89	-57.96
CO[C@H](C)[C@H](NS(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1)C(=O)[O-]	REAL300017101702	0	41	-1.0	-45.96	332.22	2.22	-43.74
CO[C@H](C)[C@H](NS(=O)(=O)C1=CNC2=CC(Br)=CC=C21)C(=O)[O-]	REAL300017101703	0	36	-1.0	-47.63	326.96	2.32	-45.31
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=NON=C2C=C1)C(=O)[O-]	REAL300017101704	0	33	-1.0	-42.09	299.68	1.03	-41.06
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2S1)C(=O)[O-]	REAL300017101705	0	35	-1.0	-48.98	325.31	3.73	-45.25
CO[C@H](C)[C@H](NS(=O)(=O)C1=CNC2=C(Br)C=CC=C12)C(=O)[O-]	REAL300017101706	0	36	-1.0	-46.17	326.42	2.28	-43.89
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12)C(=O)[O-]	REAL300017101707	0	35	-1.0	-55.25	328.23	1.87	-53.38
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C2CC2)=NN1C)C(=O)[O-]	REAL300017101708	0	39	-1.0	-46.77	336.60	1.92	-44.85
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)C=C(C)C(F)=C1C)C(=O)[O-]	REAL300017101709	0	41	-1.0	-44.27	336.65	4.49	-39.78
COC1=CC=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1OC	REAL300017101710	0	40	-1.0	-51.42	343.33	2.13	-49.29
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1)C(=O)[O-]	REAL300017101711	0	41	-1.0	-59.05	355.04	-0.50	-59.55
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(Br)C(C#N)=C1)C(=O)[O-]	REAL300017101712	0	33	-1.0	-42.64	327.25	3.18	-39.46
CO[C@H](C)[C@H](NS(=O)(=O)C1=COC2=CC=CC=C12)C(=O)[O-]	REAL300017101713	0	35	-1.0	-47.67	302.05	2.04	-45.63
COC1=CC=C(F)C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1OC	REAL300017101714	0	40	-1.0	-51.82	345.77	2.59	-49.23
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(C)N=C1C1CCCC1)C(=O)[O-]	REAL300017101715	0	45	-1.0	-48.77	369.70	3.02	-45.75
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C#N)SC2=CC=CC=C21)C(=O)[O-]	REAL300017101716	0	36	-1.0	-47.25	335.97	4.15	-43.10
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(C)N=C1C1CC1)C(=O)[O-]	REAL300017101717	0	39	-1.0	-49.88	343.10	2.16	-47.72
CO[C@H](C)[C@H](NC(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017101718	0	34	-1.0	-55.33	318.82	6.29	-49.04
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OC(F)F)C=C1)C(=O)[O-]	REAL300017101719	0	36	-1.0	-48.80	325.95	1.86	-46.94
CO[C@H](C)[C@H](NS(=O)(=O)C1=CNC2=CC=C(Br)C=C21)C(=O)[O-]	REAL300017101720	0	36	-1.0	-49.40	328.74	2.40	-47.00
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(F)C=CC2=C1OCO2)C(=O)[O-]	REAL300017101721	0	35	-1.0	-50.24	315.54	1.48	-48.76
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2)C(=O)[O-]	REAL300017101721	1	34	-2.0	-144.90	309.19	1.72	-143.18
CO[C@H](C)[C@H](NS(=O)(=O)C1=C2N=NN(C)C2=CC=C1)C(=O)[O-]	REAL300017101722	0	37	-1.0	-58.57	318.21	0.67	-57.90
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-])C(=O)[O-]	REAL300017101723	0	32	-2.0	-109.39	311.54	1.94	-107.45
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Br)=C(C)C=C1C)C(=O)[O-]	REAL300017101724	0	38	-1.0	-43.43	339.86	4.15	-39.28
CO[C@H](C)[C@H](NS(=O)(=O)N1CCCC(C)(C)C1)C(=O)[O-]	REAL300017101725	0	43	-1.0	-44.20	341.08	2.69	-41.51
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1)C(=O)[O-]	REAL300017101726	0	38	-1.0	-41.90	349.13	3.27	-38.63
CO[C@H](C)[C@H](NS(=O)(=O)C1=C2C=COC2=C(F)C=C1)C(=O)[O-]	REAL300017101727	0	35	-1.0	-46.52	320.88	2.67	-43.85
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(C)N=C1C1CCC1)C(=O)[O-]	REAL300017101728	0	42	-1.0	-49.22	358.18	2.63	-46.59
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(C)C)=CC=C1C(C)C)C(=O)[O-]	REAL300017101729	0	50	-1.0	-45.94	396.03	6.15	-39.79
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1)C(=O)[O-]	REAL300017101730	0	38	-1.0	-42.21	356.01	4.11	-38.10
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(Cl)SC=C1)C(=O)[O-]	REAL300017101731	0	29	-1.0	-54.54	289.76	1.69	-52.85
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(CC2CCC2)N=C1)C(=O)[O-]	REAL300017101732	0	42	-1.0	-49.22	360.71	2.93	-46.29
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C2CC2)C=CS1)C(=O)[O-]	REAL300017101733	0	36	-1.0	-46.79	323.45	3.47	-43.32
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1)C(=O)[O-]	REAL300017101734	0	43	-1.0	-43.75	367.21	5.00	-38.75
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(C)(C)C(N)=O)C=C1)C(=O)[O-]	REAL300017101735	0	45	-1.0	-52.94	376.53	0.68	-52.26
COC1=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C2=NC=CC=C2C=C1	REAL300017101736	0	41	-1.0	-58.86	349.35	3.54	-55.32
CCCC1=CC=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101737	0	41	-1.0	-46.17	351.10	4.49	-41.68
COC(=O)C1=NN(C)C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101738	0	38	-1.0	-49.04	342.00	0.68	-48.36
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(F)=CC=C1C#N)C(=O)[O-]	REAL300017101739	0	33	-1.0	-43.26	306.19	2.42	-40.84
CO[C@H](C)[C@H](NS(=O)(=O)C1=C2CCCC2=NN1C)C(=O)[O-]	REAL300017101740	0	39	-1.0	-49.09	331.39	1.85	-47.24
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017101741	0	36	-1.0	-39.84	342.92	3.63	-36.21
COC(=O)C1=CC2=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C2C=C1	REAL300017101742	0	44	-1.0	-47.38	385.49	5.16	-42.22
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)C=CC=C1C)C(=O)[O-]	REAL300017101743	0	38	-1.0	-45.86	313.55	3.88	-41.98
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=NN1C(C)(C)C)C(=O)[O-]	REAL300017101744	0	41	-1.0	-44.66	327.52	2.06	-42.60
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(C(C)(C)C)N=C1)C(=O)[O-]	REAL300017101745	0	41	-1.0	-48.52	351.21	1.99	-46.53
CO[C@H](C)[C@H](NS(=O)(=O)C1=CNN=C1C1CCC1)C(=O)[O-]	REAL300017101746	0	39	-1.0	-46.75	333.67	1.27	-45.48
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C(C(F)(F)F)C(C)=C1)C(=O)[O-]	REAL300017101747	0	37	-1.0	-43.25	337.64	2.09	-41.16
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017101748	0	35	-1.0	-41.44	332.18	3.36	-38.08
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(CF)C=C1)C(=O)[O-]	REAL300017101749	0	35	-1.0	-44.74	314.46	3.11	-41.63
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C(F)(F)F)SC=C1)C(=O)[O-]	REAL300017101750	0	32	-1.0	-43.08	302.46	2.64	-40.44
CO[C@H](C)[C@H](NS(=O)(=O)C1=CSC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017101751	0	32	-1.0	-41.12	318.46	2.38	-38.74
CO[C@H](C)[C@H](NS(=O)(=O)N1CCC(F)(F)CC1)C(=O)[O-]	REAL300017101752	0	37	-1.0	-38.05	301.67	1.17	-36.88
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1)C(=O)[O-]	REAL300017101753	0	35	-1.0	-40.13	336.71	3.66	-36.47
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(C)=C1C)C(=O)[O-]	REAL300017101754	0	38	-1.0	-44.27	313.96	3.60	-40.67
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC=C1C(F)F)C(=O)[O-]	REAL300017101755	0	35	-1.0	-46.29	303.50	3.45	-42.84
CCCC(=O)C1=CC=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101756	0	43	-1.0	-50.20	369.38	4.28	-45.92
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2CCC1)C(=O)[O-]	REAL300017101757	0	43	-1.0	-47.99	355.85	5.31	-42.68
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C)C(=O)[O-]	REAL300017101758	0	42	-1.0	-48.96	365.04	3.93	-45.03
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1)C(=O)[O-]	REAL300017101759	0	38	-1.0	-43.45	343.30	3.17	-40.28
CO[C@H](C)[C@H](NS(=O)(=O)N1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017101760	0	38	-1.0	-47.16	328.14	2.71	-44.45
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F)C(=O)[O-]	REAL300017101761	0	37	-1.0	-40.93	324.59	2.95	-37.98
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1)C(=O)[O-]	REAL300017101762	0	41	-1.0	-58.73	360.84	2.25	-56.48
CO[C@H](C)[C@H](NS(=O)(=O)C1=CSC=C1C(F)(F)F)C(=O)[O-]	REAL300017101763	0	32	-1.0	-43.63	301.12	2.51	-41.12
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(C2CC2)=C1)C(=O)[O-]	REAL300017101764	0	39	-1.0	-45.62	334.02	4.35	-41.27
COC1=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=CS1	REAL300017101765	0	33	-1.0	-44.08	295.77	1.01	-43.07
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017101766	0	35	-1.0	-42.29	312.36	3.71	-38.58
COC(=O)C1=C(C)SC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101767	0	38	-1.0	-44.60	351.69	2.60	-42.00
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C2CC2)C=C1F)C(=O)[O-]	REAL300017101768	0	39	-1.0	-48.62	327.77	4.01	-44.61
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=NN1C1CCCC1)C(=O)[O-]	REAL300017101769	0	42	-1.0	-46.44	344.25	2.67	-43.77
CCC(C)N1N=CC=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101770	0	41	-1.0	-45.07	344.76	2.12	-42.95
CNC(=O)NC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101771	0	41	-1.0	-51.30	357.92	-0.21	-51.51
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=CS1)C(=O)[O-]	REAL300017101772	0	35	-1.0	-54.26	338.81	-1.23	-55.49
CO[C@H](C)[C@H](NS(=O)(=O)N(C)C1CCCCCC1)C(=O)[O-]	REAL300017101773	0	46	-1.0	-43.67	350.63	3.11	-40.56
COC1=CC(F)=C(F)C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101774	0	36	-1.0	-40.14	311.46	2.19	-37.95
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(C)N=C1C1CCOCC1)C(=O)[O-]	REAL300017101775	0	46	-1.0	-48.77	376.63	1.38	-47.39
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(C(C)(F)F)=C1)C(=O)[O-]	REAL300017101776	0	38	-1.0	-46.27	338.01	3.77	-42.50
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(OC(F)F)=C1)C(=O)[O-]	REAL300017101777	0	36	-1.0	-47.92	325.97	1.86	-46.06
CO[C@H](C)[C@H](NS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300017101778	0	47	-1.0	-43.87	382.10	4.96	-38.91
COC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)S1	REAL300017101779	0	33	-1.0	-45.06	310.50	0.73	-44.33
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)C=C(C)C2=CC=CN=C21)C(=O)[O-]	REAL300017101780	0	43	-1.0	-56.49	353.62	4.36	-52.13
CO[C@H](C)[C@H](NS(=O)(=O)N1CCC(C(F)(F)F)CC1)C(=O)[O-]	REAL300017101781	0	40	-1.0	-41.36	342.25	2.40	-38.96
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(CCF)N=C1)C(=O)[O-]	REAL300017101782	0	35	-1.0	-45.78	317.47	0.95	-44.83
CCOCC1=CC=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101783	0	42	-1.0	-45.57	361.72	2.93	-42.64
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017101784	0	34	-2.0	-127.24	309.73	2.48	-124.76
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017101785	0	34	-2.0	-105.95	325.75	2.95	-103.00
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C2=CC=CC=C2)=NN1C)C(=O)[O-]	REAL300017101786	0	42	-1.0	-49.19	364.49	3.40	-45.79
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(C2CCCCC2)N=C1)C(=O)[O-]	REAL300017101787	0	45	-1.0	-48.14	371.19	3.20	-44.94
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017101788	0	43	-1.0	-47.30	375.40	5.13	-42.17
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC=C1CF)C(=O)[O-]	REAL300017101789	0	35	-1.0	-43.72	303.62	3.24	-40.48
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=C(Br)C(C)=C1)C(=O)[O-]	REAL300017101790	0	38	-1.0	-44.51	344.42	4.02	-40.49
CCN1N=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1Cl	REAL300017101791	0	35	-1.0	-43.38	311.95	0.63	-42.75
CO[C@H](C)[C@H](NS(=O)(=O)C=CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017101792	0	36	-1.0	-46.68	336.64	3.98	-42.70
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C2	REAL300017101793	0	38	-1.0	-44.06	369.90	3.50	-40.56
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F)C(=O)[O-]	REAL300017101794	0	31	-2.0	-134.84	309.55	3.41	-131.43
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C(=O)[O-]	REAL300017101795	0	34	-1.0	-49.37	315.25	1.11	-48.26
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C(=O)[O-]	REAL300017101795	1	33	-2.0	-126.92	325.97	1.18	-125.74
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21)C(=O)[O-]	REAL300017101796	0	37	-1.0	-51.24	343.17	3.47	-47.77
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21)C(=O)[O-]	REAL300017101797	0	37	-1.0	-48.89	334.88	3.11	-45.78
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C)C2=CC=CC=C21)C(=O)[O-]	REAL300017101798	0	41	-1.0	-50.14	345.52	5.16	-44.98
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OCCF)C=C1)C(=O)[O-]	REAL300017101799	0	39	-1.0	-46.62	344.39	2.66	-43.96
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)C(=O)N2C)C(=O)[O-]	REAL300017101800	0	46	-1.0	-45.56	391.30	3.80	-41.76
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C(=O)[O-]	REAL300017101801	0	32	-1.0	-45.85	301.78	2.50	-43.35
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C(=O)[O-]	REAL300017101801	1	31	-2.0	-128.95	305.44	3.17	-125.78
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=C(C)O1)C(=O)[O-]	REAL300017101802	0	38	-1.0	-60.18	348.45	-1.43	-61.61
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(C)N=C1C1=CC=CC=C1)C(=O)[O-]	REAL300017101803	0	42	-1.0	-52.40	357.74	3.61	-48.79
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1)C(=O)[O-]	REAL300017101804	0	38	-1.0	-46.73	357.91	-0.32	-47.05
CO[C@H](C)[C@H](NS(=O)(=O)C=CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017101805	0	36	-1.0	-45.17	323.12	3.51	-41.66
CO[C@H](C)[C@H](NS(=O)(=O)C=CC1=CC=CC(Br)=C1)C(=O)[O-]	REAL300017101806	0	36	-1.0	-44.04	338.00	4.06	-39.98
CO[C@H](C)[C@H](NS(=O)(=O)C=CC1=CC=C(Br)C=C1)C(=O)[O-]	REAL300017101807	0	36	-1.0	-44.84	338.00	4.07	-40.77
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C2CC2)S1)C(=O)[O-]	REAL300017101808	0	36	-1.0	-46.99	330.53	3.59	-43.40
COC(=O)C1CCCCN1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101809	0	43	-1.0	-51.87	348.68	2.88	-48.99
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C)C(=O)[O-]	REAL300017101810	0	54	-1.0	-49.16	416.41	6.46	-42.70
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017101811	0	35	-1.0	-43.89	330.27	3.05	-40.84
COC1=CC=C(C=C(C)S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101812	0	43	-1.0	-45.80	354.74	3.06	-42.74
COC(=O)C=CC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1	REAL300017101813	0	42	-1.0	-46.30	373.13	4.19	-42.11
CCOC(=O)C1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=NN1	REAL300017101814	0	38	-1.0	-47.94	346.92	0.09	-47.85
CCOC(=O)C1=N[N-]C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101814	1	37	-2.0	-113.88	334.84	0.29	-113.59
CCOC(=O)C1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=N[N-]1	REAL300017101814	1	37	-2.0	-113.86	335.00	0.28	-113.58
COC1=CSC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1OC	REAL300017101815	0	37	-1.0	-41.98	326.88	-0.08	-42.06
CO[C@H](C)[C@H](NC(=O)N1C[C@H]2CC[C@@](C)(C1)C2(C)C)C(=O)[O-]	REAL300017101816	0	49	-1.0	-59.98	352.58	7.16	-52.82
CO[C@H](C)[C@H](NS(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C(=O)[O-]	REAL300017101817	0	44	-1.0	-44.64	340.49	2.62	-42.02
CO[C@H](C)[C@H](NS(=O)(=O)N(C)CCC1=CC=CC=C1)C(=O)[O-]	REAL300017101818	0	43	-1.0	-44.14	366.85	4.19	-39.95
CO[C@H](C)[C@H](NC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)[O-]	REAL300017101819	0	43	-1.0	-60.44	362.06	9.36	-51.08
CO[C@H](C)[C@H](NC(=O)N1CCC(CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300017101820	0	49	-1.0	-58.30	381.88	8.75	-49.55
CO[C@H](C)[C@H](NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-]	REAL300017101821	0	50	-1.0	-56.69	386.69	5.29	-51.40
COC(=O)C1CCN(C(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)CC1	REAL300017101822	0	42	-1.0	-62.07	338.20	5.21	-56.86
CO[C@H](C)[C@H](NC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)[O-]	REAL300017101823	0	39	-1.0	-65.01	322.82	1.21	-63.80
CO[C@H](C)[C@H](NC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C)C(=O)[O-]	REAL300017101824	0	51	-1.0	-57.29	400.74	5.77	-51.52
COC(=O)C1CN(C(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)CCO1	REAL300017101825	0	40	-1.0	-56.46	330.31	3.58	-52.88
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F)C(=O)[O-]	REAL300017101826	0	36	-1.0	-47.42	333.91	3.07	-44.35
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1)C(=O)[O-]	REAL300017101827	0	36	-1.0	-47.17	330.29	1.89	-45.28
CO[C@H](C)[C@H](NS(=O)(=O)C1=C2C=CC=CC2=NN1C)C(=O)[O-]	REAL300017101828	0	38	-1.0	-50.59	331.11	2.23	-48.36
CO[C@H](C)[C@H](NC(=O)N1CCC(OC(C)=O)CC1)C(=O)[O-]	REAL300017101829	0	42	-1.0	-57.87	339.37	5.45	-52.42
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2C(=C1)C=CN2C)C(=O)[O-]	REAL300017101830	0	39	-1.0	-51.18	338.52	4.01	-47.17
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F)C(=O)[O-]	REAL300017101831	0	35	-1.0	-47.34	312.95	3.69	-43.65
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1)C(=O)[O-]	REAL300017101832	0	41	-1.0	-44.82	365.53	2.77	-42.05
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=C(Cl)S1)C(=O)[O-]	REAL300017101833	0	29	-1.0	-39.90	311.78	2.38	-37.52
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1)C(=O)[O-]	REAL300017101833	1	28	-2.0	-122.32	304.84	2.62	-119.70
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(Cl)N(C)N=C1)C(=O)[O-]	REAL300017101834	0	32	-1.0	-43.12	289.95	-0.26	-43.38
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)N(C2=CC=CC=C2)N=C1C)C(=O)[O-]	REAL300017101835	0	45	-1.0	-51.58	379.37	4.66	-46.92
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=C2C(=C1)C(C)(C)C(=O)N2C)C(=O)[O-]	REAL300017101836	0	49	-1.0	-46.37	405.15	4.19	-42.18
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21)C(=O)[O-]	REAL300017101837	0	35	-1.0	-47.91	340.36	3.62	-44.29
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1)C(=O)[O-]	REAL300017101838	0	37	-1.0	-47.44	339.14	2.97	-44.47
COC(=O)[C@@H]1CCCN1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101839	0	40	-1.0	-45.75	343.50	1.69	-44.06
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017101840	0	43	-1.0	-51.41	377.11	5.21	-46.20
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC=C1C(C)(F)F)C(=O)[O-]	REAL300017101841	0	38	-1.0	-48.06	316.87	4.03	-44.03
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1)C(=O)[O-]	REAL300017101842	0	37	-1.0	-44.64	341.58	0.86	-43.78
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(Cl)C2=NSN=C21)C(=O)[O-]	REAL300017101843	0	33	-1.0	-45.85	315.02	1.13	-44.72
CO[C@H](C)[C@H](NC(=O)N1CCCC(OC(C)=O)C1)C(=O)[O-]	REAL300017101844	0	42	-1.0	-67.47	339.53	5.39	-62.08
COCN1N=CC=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101845	0	36	-1.0	-48.72	309.74	-0.50	-49.22
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=C(Cl)C=C1C)C(=O)[O-]	REAL300017101846	0	34	-1.0	-41.74	311.51	1.74	-40.00
C=C(C)COC1=CC=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101847	0	43	-1.0	-48.16	370.38	3.90	-44.26
CCN1C=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C(C2CC2)=N1	REAL300017101848	0	42	-1.0	-50.15	363.90	3.06	-47.09
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)C=CC2=NSN=C21)C(=O)[O-]	REAL300017101849	0	36	-1.0	-50.89	324.72	1.67	-49.22
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1)C(=O)[O-]	REAL300017101850	0	38	-1.0	-44.68	347.44	5.03	-39.65
CO[C@H](C)[C@H](NS(=O)(=O)N1CCC(OC(C)=O)C1)C(=O)[O-]	REAL300017101851	0	40	-1.0	-45.29	345.63	1.50	-43.79
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017101852	0	42	-1.0	-46.27	377.39	6.22	-40.05
CCC1=CC(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=CC=C1Br	REAL300017101853	0	38	-1.0	-42.95	343.86	4.12	-38.83
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=NN1C1CCCC1)C(=O)[O-]	REAL300017101854	0	45	-1.0	-48.21	373.49	3.43	-44.78
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(Cl)=CS1)C(=O)[O-]	REAL300017101855	0	29	-1.0	-40.88	293.68	1.79	-39.09
COCCC1=CC=C(OC)C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101856	0	46	-1.0	-45.49	373.38	2.87	-42.62
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl)C(=O)[O-]	REAL300017101857	0	38	-1.0	-57.40	343.06	5.00	-52.40
CO[C@H](C)[C@H](NS(=O)(=O)C1=C2COCCC2=NN1C)C(=O)[O-]	REAL300017101858	0	40	-1.0	-50.04	335.58	-0.09	-50.13
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC=C1C1CC1)C(=O)[O-]	REAL300017101859	0	39	-1.0	-45.76	327.59	4.43	-41.33
CO[C@H](C)[C@H](NS(=O)(=O)N1CCC(C)(C)CC1)C(=O)[O-]	REAL300017101860	0	43	-1.0	-44.05	339.39	2.39	-41.66
CO[C@H](C)[C@H](NS(=O)(=O)N1CCC(COC(C)=O)CC1)C(=O)[O-]	REAL300017101861	0	46	-1.0	-46.50	381.81	3.08	-43.42
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101862	0	46	-1.0	-44.40	389.79	3.24	-41.16
CO[C@H](C)[C@H](NS(=O)(=O)N1CCN(CC(F)F)CC1)C(=O)[O-]	REAL300017101863	0	42	-1.0	-40.91	338.78	-0.23	-41.14
COC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C(C)=N1	REAL300017101864	0	38	-1.0	-45.03	325.33	-0.27	-45.30
COC1=NC=C(C)C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101865	0	38	-1.0	-48.34	318.17	0.03	-48.31
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1)C(=O)[O-]	REAL300017101866	0	47	-1.0	-47.46	388.60	2.66	-44.80
COC1=NC=C(Cl)C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101867	0	35	-1.0	-43.61	313.48	-0.11	-43.72
COC1=NC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1C	REAL300017101868	0	38	-1.0	-45.41	333.78	-0.29	-45.70
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(CC(C)C)N=C1)C(=O)[O-]	REAL300017101869	0	41	-1.0	-46.93	347.76	2.39	-44.54
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN(C(C)C)N=C1C)C(=O)[O-]	REAL300017101870	0	41	-1.0	-48.61	350.05	1.87	-46.74
CO[C@H](C)[C@H](NS(=O)(=O)C1=CSC(C(F)(F)F)=N1)C(=O)[O-]	REAL300017101871	0	31	-1.0	-44.27	314.05	0.26	-44.01
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C#N)C=CS1)C(=O)[O-]	REAL300017101872	0	30	-1.0	-43.93	294.28	1.63	-42.30
CO[C@H](C)[C@H](NS(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017101873	0	36	-1.0	-43.44	349.58	4.41	-39.03
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=NN1C(C)C)C(=O)[O-]	REAL300017101874	0	38	-1.0	-54.86	323.40	1.23	-53.63
COC(=O)C1=NC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C1C	REAL300017101875	0	40	-1.0	-45.51	353.49	1.65	-43.86
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017101876	0	35	-1.0	-46.46	324.80	4.16	-42.30
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=NN1CC1CC1)C(=O)[O-]	REAL300017101877	0	39	-1.0	-45.67	335.44	2.46	-43.21
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=NN1C1=CC=CC=C1)C(=O)[O-]	REAL300017101878	0	39	-1.0	-50.11	336.00	3.49	-46.62
COC1=NOC(CS(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)=C1	REAL300017101879	0	35	-1.0	-41.54	313.99	-1.53	-43.07
CO[C@H](C)[C@H](NS(=O)(=O)N1CCC2=CC=CN=C21)C(=O)[O-]	REAL300017101880	0	37	-1.0	-50.77	321.47	2.70	-48.07
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)N(C(C)C)N=C1)C(=O)[O-]	REAL300017101881	0	41	-1.0	-45.95	347.69	1.99	-43.96
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1)C(=O)[O-]	REAL300017101882	0	39	-1.0	-47.33	346.59	4.48	-42.85
CO[C@H](C)[C@H](NS(=O)(=O)C1=CN=CC(C(F)F)=C1)C(=O)[O-]	REAL300017101883	0	34	-1.0	-41.70	312.16	1.27	-40.43
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2C)C=C1)C(=O)[O-]	REAL300017101884	0	46	-1.0	-46.68	394.38	5.81	-40.87
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1)C(=O)[O-]	REAL300017101885	0	39	-1.0	-50.60	348.22	4.52	-46.08
CO[C@H](C)[C@H](NC(=O)N1CCC(C(F)(F)F)CC1)C(=O)[O-]	REAL300017101886	0	39	-1.0	-57.71	321.05	5.53	-52.18
CO[C@H](C)[C@H](NS(=O)(=O)C1=CNC2=CC(Cl)=CC=C21)C(=O)[O-]	REAL300017101887	0	36	-1.0	-47.54	322.37	2.22	-45.32
CO[C@H](C)[C@H](NC(=O)N1CC=C(Br)CC1)C(=O)[O-]	REAL300017101888	0	34	-1.0	-55.71	297.16	5.08	-50.63
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C(F)F)=CC=C1F)C(=O)[O-]	REAL300017101889	0	35	-1.0	-49.72	313.81	2.87	-46.85
CO[C@H](C)[C@H](NS(=O)(=O)N(C)C1CCS(=O)(=O)C1)C(=O)[O-]	REAL300017101890	0	40	-1.0	-44.47	340.37	-2.05	-46.52
CO[C@H](C)[C@H](NS(=O)(=O)N1CC2CCC(C1)O2)C(=O)[O-]	REAL300017101891	0	39	-1.0	-46.05	318.18	0.42	-45.63
CO[C@H](C)[C@H](NS(=O)(=O)N1CCC(C#N)CC1)C(=O)[O-]	REAL300017101892	0	38	-1.0	-44.55	310.51	1.33	-43.22
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1)C(=O)[O-]	REAL300017101893	0	41	-2.0	-122.46	357.35	4.67	-117.79
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=CC=C1C1CC1(F)F)C(=O)[O-]	REAL300017101894	0	39	-1.0	-44.21	339.29	4.56	-39.65
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C)C(Cl)=C1Cl)C(=O)[O-]	REAL300017101895	0	35	-1.0	-54.27	331.05	3.75	-50.52
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F)C(=O)[O-]	REAL300017101896	0	36	-1.0	-43.66	325.62	1.73	-41.93
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017101897	0	39	-1.0	-50.32	344.14	2.96	-47.36
CO[C@H](C)[C@H]([N-]S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017101897	1	38	-2.0	-136.20	347.69	3.59	-132.61
COC1=CC=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C(C(F)F)=C1	REAL300017101898	0	39	-1.0	-44.70	338.05	2.56	-42.14
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC	REAL300017101899	0	38	-1.0	-42.40	333.79	0.71	-41.69
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC=C(C)C2=CC=CN=C21)C(=O)[O-]	REAL300017101900	0	40	-1.0	-53.05	328.89	3.89	-49.16
CO[C@H](C)[C@H](NC(=O)N1CC(OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017101901	0	44	-1.0	-57.18	369.58	5.73	-51.45
CO[C@H](C)[C@H](NC(=O)N1CC(NC(=O)OC(C)(C)C)C1)C(=O)[O-]	REAL300017101902	0	47	-1.0	-58.09	380.45	2.55	-55.54
CO[C@H](C)[C@H](NC(=O)N1CCC(COC(C)=O)CC1)C(=O)[O-]	REAL300017101903	0	45	-1.0	-61.68	360.75	6.19	-55.49
COC(=O)C1CCCN(C(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C1	REAL300017101904	0	42	-1.0	-56.22	337.97	5.17	-51.05
CO[C@H](C)[C@H](NS(=O)(=O)N1CC=C(Br)CC1)C(=O)[O-]	REAL300017101905	0	35	-1.0	-41.23	318.25	2.01	-39.22
CCC1=C(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)OC)C=C(C(=O)[O-])O1	REAL300017101906	0	37	-2.0	-110.28	338.13	2.74	-107.54
CO[C@H](C)[C@H](NS(=O)(=O)N1CCC(F)(F)C1)C(=O)[O-]	REAL300017101907	0	34	-1.0	-40.99	303.56	0.75	-40.24
CO[C@H](C)[C@H](NS(=O)(=O)C1=CC(C)=CC=C1OC(C)C)C(=O)[O-]	REAL300017101908	0	45	-1.0	-48.21	362.70	4.36	-43.85
CO[C@H](C)[C@H](NS(=O)(=O)C1=C(C)SC(Cl)=C1)C(=O)[O-]	REAL300017101909	0	32	-1.0	-40.44	309.58	2.69	-37.75
CO[C@H](C)[C@H](NS(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21)C(=O)[O-]	REAL300017101910	0	39	-1.0	-47.30	344.29	2.71	-44.59
CO[C@H](C)[C@H](NS(=O)(=O)C1=C2CCCCN2N=C1)C(=O)[O-]	REAL300017101911	0	39	-1.0	-48.00	327.73	1.57	-46.43
CN1C=C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)C=N1	REAL300017101912	0	36	-1.0	-60.25	316.92	4.89	-55.36
CCN1C=C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)C=C1C(=O)[O-]	REAL300017101913	0	42	-2.0	-115.13	369.15	7.94	-107.19
CC1=CC=C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)C=C1	REAL300017101914	0	39	-1.0	-54.23	334.19	7.85	-46.38
O=C([O-])C1=CC=C2CN(S(=O)(=O)C3=CC(F)=CC(Cl)=C3)CCC2=C1	REAL300017101915	0	36	-1.0	-55.41	335.51	7.76	-47.65
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O=C([O-])C1=CC=C2CN(S(=O)(=O)C3=CC=C(Cl)C(C(=O)[O-])=C3)CCC2=C1	REAL300017101917	0	38	-2.0	-110.68	353.76	8.13	-102.55
O=C([O-])C1=CC=CC(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)=C1	REAL300017101918	0	38	-2.0	-114.21	341.24	7.74	-106.47
CC1=CC=C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)C=C1C(=O)[O-]	REAL300017101919	0	41	-2.0	-113.63	357.25	8.27	-105.36
O=C([O-])C1=CC=C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)C=C1	REAL300017101920	0	38	-2.0	-110.65	341.18	7.73	-102.92
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)=C1C	REAL300017101921	0	44	-2.0	-110.12	365.42	8.67	-101.45
O=C([O-])CC1=CC=C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)S1	REAL300017101922	0	38	-2.0	-103.87	355.81	7.68	-96.19
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC2=CC(C(=O)[O-])=CC=C2C1	REAL300017101923	0	41	-2.0	-127.35	354.59	8.44	-118.91
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CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC2=CC(C(=O)[O-])=CC=C2C1	REAL300017101925	0	44	-2.0	-126.96	370.38	9.35	-117.61
CN1C=C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)C=C1C(=O)[O-]	REAL300017101926	0	39	-2.0	-105.01	347.48	7.09	-97.92
CC1=C(C(=O)[O-])SC(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)=C1	REAL300017101927	0	38	-2.0	-109.32	350.31	7.41	-101.91
CC1=C(C(=O)[O-])C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)=C(C)O1	REAL300017101928	0	41	-2.0	-111.81	351.09	7.95	-103.86
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N1CCC2=CC(C(=O)[O-])=CC=C2C1	REAL300017101929	0	41	-2.0	-102.37	348.81	8.28	-94.09
CCC1=CC=C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)C=C1C(=O)[O-]	REAL300017101930	0	44	-2.0	-111.42	375.56	8.93	-102.49
CC1=CC(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)=CC=C1C(=O)[O-]	REAL300017101931	0	41	-2.0	-110.11	357.27	8.28	-101.83
O=C([O-])C1=CC=C2CN(C(=O)OCC3C4=CC=CC=C4C4=CC=CC=C43)CCC2=C1	REAL300017101932	0	50	-1.0	-55.29	412.04	14.20	-41.09
NS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)C=C1	REAL300017101933	0	41	-1.0	-62.74	366.92	2.13	-60.61
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CC1=CC(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)=CC([N+](=O)[O-])=C1C	REAL300017101935	0	44	-1.0	-59.82	373.45	8.89	-50.93
CC1=CC([N+](=O)[O-])=CC(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)=C1C	REAL300017101936	0	44	-1.0	-60.84	365.30	8.78	-52.06
O=C([O-])C1=CC=C2CN(S(=O)(=O)C3=CC=C4OCCOC4=C3)CCC2=C1	REAL300017101937	0	42	-1.0	-57.36	357.26	6.34	-51.02
O=C([O-])C1=CC=C2CN(S(=O)(=O)C=CC3=CC=CC=C3)CCC2=C1	REAL300017101938	0	40	-1.0	-57.70	344.29	8.35	-49.35
CN1C=C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)C(=O)N(C)C1=O	REAL300017101939	0	42	-1.0	-64.38	357.69	5.97	-58.41
CC1=NN(C)C(C)=C1S(=O)(=O)N1CCC2=CC(C(=O)[O-])=CC=C2C1	REAL300017101940	0	42	-1.0	-59.30	348.07	6.18	-53.12
CC1=NNC(C)=C1S(=O)(=O)N1CCC2=CC(C(=O)[O-])=CC=C2C1	REAL300017101941	0	39	-1.0	-58.21	325.95	4.92	-53.29
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COC1=CC=C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)C=C1	REAL300017101944	0	40	-1.0	-55.23	342.26	6.48	-48.75
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CCOC1=CC=C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)C=C1	REAL300017101946	0	43	-1.0	-55.02	364.12	7.40	-47.62
O=C([O-])C1=CC=C2CN(S(=O)(=O)C3=CC=C(F)C=C3F)CCC2=C1	REAL300017101947	0	36	-1.0	-55.92	320.63	7.16	-48.76
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CC1=CC(C)=C(C)C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)=C1C	REAL300017101950	0	48	-1.0	-53.62	367.86	9.50	-44.12
CC1=CC(C)=C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)C(C)=C1	REAL300017101951	0	45	-1.0	-55.75	356.75	9.24	-46.51
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)N1CCC2=CC(C(=O)[O-])=CC=C2C1	REAL300017101952	0	51	-1.0	-53.26	401.73	10.14	-43.12
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O=C([O-])C1=CC=C2CN(S(=O)(=O)C3=CC(Cl)=CC=C3Cl)CCC2=C1	REAL300017101955	0	36	-1.0	-55.78	335.99	8.00	-47.78
O=C([O-])C1=CC=C2CN(S(=O)(=O)C3=CC=CC(C(F)(F)F)=C3)CCC2=C1	REAL300017101956	0	39	-1.0	-55.61	351.85	8.19	-47.42
CC1=CC=CC(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)=C1	REAL300017101957	0	39	-1.0	-54.14	334.19	7.84	-46.30
O=C([O-])C1=CC=C2CN(S(=O)(=O)C3=CC=CC=C3C(F)(F)F)CCC2=C1	REAL300017101958	0	39	-1.0	-62.82	340.54	8.66	-54.16
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O=C([O-])C1=CC=C2CN(S(=O)(=O)C3=CC=CC(Cl)=C3)CCC2=C1	REAL300017101960	0	36	-1.0	-54.63	329.51	7.70	-46.93
CC(=O)C1=CC=C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)C=C1	REAL300017101961	0	41	-1.0	-58.06	354.00	7.60	-50.46
CC1=CC=C(C)C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)=C1	REAL300017101962	0	42	-1.0	-53.28	347.61	8.55	-44.73
CC1=CC=C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)C=C1C	REAL300017101963	0	42	-1.0	-54.35	351.20	8.38	-45.97
C=CCCCS(=O)(=O)N1CCC2=CC(C(=O)[O-])=CC=C2C1	REAL300017101964	0	39	-1.0	-60.02	331.99	6.99	-53.03
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CC1=CC(C)=C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)S1	REAL300017101967	0	39	-1.0	-53.63	342.42	7.58	-46.05
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CC(=O)C1=CC=CC(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)=C1	REAL300017101983	0	41	-1.0	-60.36	354.03	7.59	-52.77
CC1=CC=C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)C(C)=C1	REAL300017101984	0	42	-1.0	-57.05	340.46	8.18	-48.87
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CC(C)(C)C1=CC=C(S(=O)(=O)N2CCC3=CC(C(=O)[O-])=CC=C3C2)C=C1	REAL300017101987	0	48	-1.0	-53.87	388.95	9.49	-44.38
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CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=C(C)C(F)=C1	REAL300017130036	0	40	-1.0	-57.34	345.88	7.14	-50.20
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(CC#N)C=C1	REAL300017130037	0	38	-1.0	-51.49	338.36	6.85	-44.64
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(F)C(C(=O)OC)=C1	REAL300017130038	0	40	-1.0	-54.01	359.09	6.27	-47.74
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017130039	0	46	-1.0	-55.91	380.11	7.14	-48.77
CCN(CCCC(=O)[O-])S(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017130040	0	52	-1.0	-46.11	382.03	7.29	-38.82
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=CC=C(C)N=C21	REAL300017130041	0	42	-1.0	-54.62	352.80	7.37	-47.25
CCN(CCCC(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017130042	0	42	-1.0	-63.82	360.32	7.61	-56.21
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017130043	0	45	-1.0	-55.15	373.77	4.21	-50.94
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OCCCOC	REAL300017130044	0	48	-1.0	-51.04	414.34	6.95	-44.09
CCCN1C=NC(S(=O)(=O)N(CC)CCCC(=O)[O-])=C1	REAL300017130045	0	40	-1.0	-50.10	343.92	6.43	-43.67
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017130046	0	35	-1.0	-45.82	338.94	6.57	-39.25
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C#N)SC=C1	REAL300017130047	0	32	-1.0	-58.96	296.19	4.69	-54.27
CCN(CCCC(=O)[O-])S(=O)(=O)CC1CCC(F)CC1	REAL300017130048	0	43	-1.0	-49.34	342.88	6.88	-42.46
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL300017130049	0	37	-1.0	-51.47	331.49	6.77	-44.70
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017130050	0	40	-1.0	-50.60	344.13	6.66	-43.94
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C2=NC(C)=CS2)C=C1	REAL300017130051	0	43	-1.0	-54.58	382.24	7.14	-47.44
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F	REAL300017130052	0	40	-1.0	-57.21	363.46	6.56	-50.65
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1F	REAL300017130053	0	43	-1.0	-57.92	368.81	6.72	-51.20
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=CC(Br)=C1C	REAL300017130054	0	40	-1.0	-48.31	351.58	7.61	-40.70
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017130055	0	37	-1.0	-48.31	339.02	6.97	-41.34
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017130056	0	34	-1.0	-51.33	331.50	6.67	-44.66
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC(C(N)=O)=C1	REAL300017130057	0	41	-1.0	-60.29	351.98	3.11	-57.18
CCCCCCCCOC1=CC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C=C1	REAL300017130058	0	59	-1.0	-47.90	476.44	10.62	-37.28
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(C)(C)C(=O)OC)C=C1	REAL300017130059	0	49	-1.0	-57.31	405.88	8.02	-49.29
CCC1CCN(S(=O)(=O)N(CC)CCCC(=O)[O-])CC1	REAL300017130060	0	45	-1.0	-45.67	352.06	6.07	-39.60
CCN(CCCC(=O)[O-])S(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017130061	0	40	-1.0	-48.05	347.07	7.29	-40.76
CCN(CCCC(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1F	REAL300017130062	0	40	-1.0	-57.61	346.22	7.25	-50.36
CCN(CCCC(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017130063	0	40	-1.0	-56.71	353.34	7.58	-49.13
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=C(F)C=C1OC	REAL300017130064	0	38	-1.0	-49.00	347.73	6.32	-42.68
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1OC)CCCNC2=O	REAL300017130065	0	49	-1.0	-56.20	396.83	4.74	-51.46
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=C(CCN(C(C)=O)C2)S1	REAL300017130066	0	45	-1.0	-60.17	383.80	6.03	-54.14
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)C2=CC(C#N)=CC=C2S1	REAL300017130067	0	41	-1.0	-49.37	374.20	8.30	-41.07
CCN(CCCC(=O)[O-])S(=O)(=O)N1CCC(OC)CC1	REAL300017130068	0	43	-1.0	-52.77	342.73	3.72	-49.05
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017130069	0	37	-1.0	-48.02	342.27	7.08	-40.94
CCC(C)OC1=CC=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=C1	REAL300017130070	0	47	-1.0	-53.36	386.05	7.33	-46.03
CCN(CCCC(=O)[O-])S(=O)(=O)CC(C)CC(F)(F)F	REAL300017130071	0	39	-1.0	-59.76	327.80	5.80	-53.96
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017130072	0	41	-1.0	-54.99	362.87	7.41	-47.58
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C2=NC(C)=CO2)=CC=C1C	REAL300017130073	0	46	-1.0	-54.46	381.99	5.23	-49.23
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C=C1OC	REAL300017130074	0	38	-1.0	-53.67	327.15	5.70	-47.97
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(C(=O)OC)O1	REAL300017130075	0	40	-1.0	-48.82	354.00	5.07	-43.75
CCC1=NC(S(=O)(=O)N(CC)CCCC(=O)[O-])=CN1CC1CC1	REAL300017130076	0	47	-1.0	-59.43	387.59	7.35	-52.08
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2CN(C(C)=O)CC2=C1	REAL300017130077	0	45	-1.0	-51.48	379.83	6.18	-45.30
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017130078	0	37	-1.0	-50.70	336.35	5.16	-45.54
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017130079	0	37	-1.0	-49.85	339.52	5.23	-44.62
CCCOC1=CC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C=C1C(C)C	REAL300017130080	0	53	-1.0	-53.15	427.48	8.72	-44.43
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C([N+](=O)[O-])=C1C	REAL300017130081	0	42	-1.0	-49.77	352.64	7.71	-42.06
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C2CC2)C=NN1C	REAL300017130082	0	41	-1.0	-51.63	339.99	5.51	-46.12
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017130083	0	47	-1.0	-52.29	393.76	7.89	-44.40
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017130084	0	48	-1.0	-54.21	413.50	9.03	-45.18
CCN(CCCC(=O)[O-])S(=O)(=O)CC(OC)C1=CC=C(F)C=C1	REAL300017130085	0	44	-1.0	-49.96	377.21	6.82	-43.14
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017130086	0	46	-1.0	-56.51	379.97	7.13	-49.38
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)OC)C(Cl)=C1	REAL300017130087	0	42	-1.0	-53.45	377.92	4.56	-48.89
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C(C(=O)OC)C=CC=C12	REAL300017130088	0	46	-1.0	-53.21	384.67	8.61	-44.60
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)OC)C(C)=C1	REAL300017130089	0	45	-1.0	-57.86	380.72	4.76	-53.10
CCN(CCCC(=O)[O-])S(=O)(=O)CC1(C(F)F)CCCC1	REAL300017130090	0	43	-1.0	-55.45	341.80	6.77	-48.68
CCOC1(CS(=O)(=O)N(CC)CCCC(=O)[O-])CCOCC1	REAL300017130091	0	48	-1.0	-58.15	373.00	4.45	-53.70
CCOC(CS(=O)(=O)N(CC)CCCC(=O)[O-])C1CC1	REAL300017130092	0	44	-1.0	-46.76	359.48	6.02	-40.74
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F	REAL300017130093	0	40	-1.0	-57.23	353.13	6.12	-51.11
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1Cl)N(C(C)=O)CC2	REAL300017130094	0	45	-1.0	-56.48	381.77	7.05	-49.43
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(F)(F)F)=NN1C	REAL300017130095	0	37	-1.0	-50.11	334.46	4.20	-45.91
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017130096	0	45	-1.0	-48.33	396.65	9.77	-38.56
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(Br)C=C1C	REAL300017130097	0	37	-1.0	-48.24	331.23	6.81	-41.43
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C)=C1Br	REAL300017130098	0	37	-1.0	-57.62	331.14	7.06	-50.56
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1C(=O)OC	REAL300017130099	0	40	-1.0	-63.91	353.45	6.68	-57.23
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017130100	0	42	-1.0	-53.69	354.68	3.42	-50.27
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(OC)=C1	REAL300017130101	0	38	-1.0	-48.29	346.82	5.59	-42.70
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C(OC)=C1	REAL300017130102	0	40	-1.0	-53.39	351.54	6.42	-46.97
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C	REAL300017130103	0	40	-1.0	-56.53	339.77	7.00	-49.53
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(CCOC)N=C1	REAL300017130104	0	41	-1.0	-52.99	356.44	3.29	-49.70
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)N(CC2CC2)N=C1C	REAL300017130105	0	47	-1.0	-54.59	380.78	6.93	-47.66
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017130106	0	41	-1.0	-50.39	360.46	6.23	-44.16
CCN(CCCC(=O)[O-])S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017130107	0	42	-1.0	-50.93	368.87	7.89	-43.04
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017130108	0	34	-1.0	-50.55	323.02	6.33	-44.22
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017130109	0	37	-1.0	-46.50	330.88	6.54	-39.96
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017130110	0	41	-1.0	-69.08	360.71	3.55	-65.53
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)OC(=O)N2CC	REAL300017130111	0	43	-1.0	-48.24	371.94	6.65	-41.59
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(Br)=C1C	REAL300017130112	0	37	-1.0	-54.94	330.19	7.06	-47.88
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1COC	REAL300017130113	0	41	-1.0	-57.05	341.89	5.76	-51.29
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(OC)=C1	REAL300017130114	0	38	-1.0	-51.82	345.95	5.64	-46.18
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1	REAL300017130115	0	37	-1.0	-57.61	359.86	2.67	-54.94
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017130116	0	37	-1.0	-56.17	340.59	4.74	-51.43
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1	REAL300017130117	0	45	-1.0	-54.71	370.92	6.79	-47.92
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1	REAL300017130118	0	42	-1.0	-57.79	374.97	2.45	-55.34
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(NS(=O)(=O)CC)C(F)=C1	REAL300017130119	0	45	-1.0	-56.88	396.44	3.34	-53.54
CCC(=O)NCC1=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=CC=C1OC	REAL300017130120	0	51	-1.0	-59.22	426.93	4.84	-54.38
CCC1=CC=C(CS(=O)(=O)N(CC)CCCC(=O)[O-])C=C1	REAL300017130121	0	43	-1.0	-56.99	362.04	7.87	-49.12
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(OC)=CC=C1Br	REAL300017130122	0	38	-1.0	-48.61	332.86	5.27	-43.34
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017130123	0	49	-1.0	-56.77	409.77	6.11	-50.66
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(S(=O)(=O)CC)=C1	REAL300017130124	0	43	-1.0	-50.92	378.19	4.08	-46.84
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017130125	0	36	-1.0	-47.90	344.29	5.58	-42.32
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(C(C)=O)=C1	REAL300017130126	0	39	-1.0	-52.57	353.59	6.71	-45.86
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(C)=O)=CC=C1Cl	REAL300017130127	0	39	-1.0	-53.49	344.10	6.42	-47.07
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(C#N)=C1	REAL300017130128	0	35	-1.0	-48.61	338.13	6.67	-41.94
CCOC1=CC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C=C1Br	REAL300017130129	0	41	-1.0	-52.61	367.79	6.56	-46.05
CCN(CCCC(=O)[O-])S(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017130130	0	48	-1.0	-61.37	412.65	5.14	-56.23
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017130131	0	37	-1.0	-58.65	329.79	6.49	-52.16
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N(CC)CCCC(=O)[O-])=C1	REAL300017130132	0	47	-1.0	-50.28	404.01	7.43	-42.85
CCN(CCCC(=O)[O-])S(=O)(=O)N1CCOC(C)(C)C1	REAL300017130133	0	43	-1.0	-46.84	342.34	3.90	-42.94
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(OC)C(C)=C1	REAL300017130134	0	44	-1.0	-52.86	369.60	6.56	-46.30
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCCC(C)C)C=C1	REAL300017130135	0	50	-1.0	-48.05	408.01	8.01	-40.04
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017130136	0	48	-1.0	-54.47	387.56	7.73	-46.74
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(C)C)C=C1	REAL300017130137	0	47	-1.0	-47.91	389.05	7.41	-40.50
CCCOC1=CC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C=C1	REAL300017130138	0	44	-1.0	-48.07	368.95	6.71	-41.36
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(Cl)=C1	REAL300017130139	0	38	-1.0	-52.94	341.53	5.52	-47.42
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017130140	0	38	-1.0	-53.86	351.29	5.80	-48.06
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL300017130141	0	41	-1.0	-53.90	345.59	5.72	-48.18
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC(C)C)C(C)=C1	REAL300017130142	0	47	-1.0	-53.51	385.36	7.27	-46.24
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C=C1C	REAL300017130143	0	41	-1.0	-53.29	333.50	5.44	-47.85
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCCOC)C=C1	REAL300017130144	0	45	-1.0	-49.21	381.07	5.18	-44.03
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCCOC)C(C)=C1	REAL300017130145	0	48	-1.0	-55.54	401.07	5.91	-49.63
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=CC=C1F	REAL300017130146	0	37	-1.0	-52.71	324.46	6.47	-46.24
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=C1	REAL300017130147	0	45	-1.0	-61.78	386.77	5.34	-56.44
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017130148	0	49	-1.0	-55.56	400.68	5.13	-50.43
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL300017130149	0	44	-1.0	-65.70	365.31	5.36	-60.34
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C=C1Br	REAL300017130150	0	37	-1.0	-59.08	330.85	6.99	-52.09
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl	REAL300017130151	0	40	-1.0	-62.41	364.21	3.55	-58.86
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1C(=O)OC	REAL300017130152	0	40	-1.0	-53.76	359.55	7.89	-45.87
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL300017130153	0	35	-1.0	-52.05	332.22	6.48	-45.57
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C=C1C	REAL300017130154	0	37	-1.0	-47.30	334.69	7.17	-40.13
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C([N+](=O)[O-])C=CC(C)=C1C	REAL300017130155	0	42	-1.0	-58.02	335.94	7.94	-50.08
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CC=C1Cl	REAL300017130156	0	40	-1.0	-50.81	356.14	6.59	-44.22
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1C	REAL300017130157	0	43	-1.0	-64.87	361.42	3.52	-61.35
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F	REAL300017130158	0	38	-1.0	-58.13	344.37	7.43	-50.70
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(C#N)=C1	REAL300017130159	0	35	-1.0	-53.88	332.25	6.48	-47.40
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C=C1	REAL300017130160	0	50	-1.0	-51.56	407.06	7.42	-44.14
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017130161	0	46	-1.0	-56.44	405.05	3.52	-52.92
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(S(=O)(=O)NC)C=C1	REAL300017130162	0	42	-1.0	-55.06	372.72	1.85	-53.21
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(CCNC(C)=O)S1	REAL300017130163	0	44	-1.0	-53.65	392.32	4.63	-49.02
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)O1	REAL300017130164	0	37	-1.0	-55.44	333.02	4.34	-51.10
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)N=C(C)S1	REAL300017130165	0	36	-1.0	-49.88	316.67	4.07	-45.81
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017130166	0	36	-1.0	-51.11	319.46	7.33	-43.78
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017130167	0	37	-1.0	-56.08	352.61	7.45	-48.63
CCOC(=O)C1=C(C)C(S(=O)(=O)N(CC)CCCC(=O)[O-])=C(C)N1	REAL300017130168	0	47	-1.0	-54.26	389.06	6.28	-47.98
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017130169	0	34	-1.0	-56.60	311.85	6.50	-50.10
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C2=CSC(C)=N2)S1	REAL300017130170	0	40	-1.0	-51.90	375.95	6.25	-45.65
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017130171	0	54	-1.0	-48.18	430.68	9.30	-38.88
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017130172	0	44	-1.0	-57.31	393.28	5.25	-52.06
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CC=C1C	REAL300017130173	0	43	-1.0	-53.55	358.97	6.80	-46.75
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017130174	0	36	-1.0	-63.32	332.96	7.90	-55.42
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(OC)=C(OC)C=C1F	REAL300017130175	0	42	-1.0	-50.43	357.22	4.87	-45.56
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(OC)=C(OC)C=C1C	REAL300017130176	0	45	-1.0	-52.75	362.90	5.35	-47.40
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017130177	0	36	-1.0	-53.26	335.21	7.77	-45.49
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC2=CC=CN=C21	REAL300017130178	0	42	-1.0	-59.27	350.01	7.15	-52.12
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017130179	0	37	-1.0	-58.28	334.64	6.54	-51.74
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL300017130180	0	39	-1.0	-56.98	338.61	1.83	-55.15
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1C	REAL300017130181	0	37	-1.0	-47.32	330.13	7.07	-40.25
CCOC(=O)C1CCCN1S(=O)(=O)N(CC)CCCC(=O)[O-]	REAL300017130182	0	45	-1.0	-49.49	372.19	6.12	-43.37
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(C)C(C(=O)NC)=C1	REAL300017130183	0	42	-1.0	-56.91	360.55	3.32	-53.59
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)C=C(OC)C=C1C	REAL300017130184	0	44	-1.0	-48.18	346.15	6.28	-41.90
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017130185	0	42	-1.0	-50.58	360.98	5.11	-45.47
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=C(C(=O)OC)C=C1	REAL300017130186	0	43	-1.0	-59.59	373.97	7.10	-52.49
CCN(CCCC(=O)[O-])S(=O)(=O)N1CCC(C(=O)OC)CC1	REAL300017130187	0	45	-1.0	-55.09	364.94	5.35	-49.74
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017130188	0	45	-1.0	-51.78	371.52	5.81	-45.97
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=CC(C(=O)OC)=C1	REAL300017130189	0	43	-1.0	-63.03	373.97	7.09	-55.94
CCOC(=O)C1=CC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])O1	REAL300017130190	0	40	-1.0	-55.23	354.88	5.27	-49.96
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCCC(=O)OC)C=C1	REAL300017130191	0	47	-1.0	-53.19	402.91	6.76	-46.43
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(OC)C=C1C	REAL300017130192	0	44	-1.0	-50.78	361.81	6.56	-44.22
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017130193	0	38	-1.0	-64.10	331.83	5.91	-58.19
CCOC(=O)CCCS(=O)(=O)N(CC)CCCC(=O)[O-]	REAL300017130194	0	42	-1.0	-64.39	355.24	5.78	-58.61
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017130195	0	37	-1.0	-48.82	323.61	7.20	-41.62
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017130196	0	36	-1.0	-62.99	337.52	8.00	-54.99
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)C=CC=C1[N+](=O)[O-]	REAL300017130197	0	39	-1.0	-57.60	315.27	7.05	-50.55
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017130198	0	36	-1.0	-49.09	332.01	6.65	-42.44
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(Br)C=CS1	REAL300017130199	0	31	-1.0	-55.48	304.69	5.22	-50.26
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017130200	0	38	-1.0	-54.57	328.56	5.89	-48.68
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)C=CC2=NC=CC=C21	REAL300017130201	0	42	-1.0	-54.90	334.41	6.57	-48.33
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017130202	0	36	-1.0	-49.26	330.87	5.08	-44.18
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017130203	0	42	-1.0	-57.12	358.32	4.85	-52.27
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017130204	0	33	-1.0	-46.07	319.43	4.75	-41.32
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017130205	0	36	-1.0	-52.21	326.77	6.34	-45.87
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017130206	0	36	-1.0	-50.88	340.42	6.79	-44.09
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N(CC)CCCC(=O)[O-]	REAL300017130207	0	43	-1.0	-55.27	375.51	4.29	-50.98
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(CC)N=C1[N+](=O)[O-]	REAL300017130208	0	39	-1.0	-67.01	349.79	6.56	-60.45
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017130209	0	36	-1.0	-67.91	329.75	6.97	-60.94
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017130210	0	36	-1.0	-53.47	328.09	6.27	-47.20
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017130211	0	41	-1.0	-54.54	366.93	6.36	-48.18
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017130212	0	36	-1.0	-51.73	337.49	8.01	-43.72
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017130213	0	48	-1.0	-54.19	407.27	8.95	-45.24
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F	REAL300017130214	0	42	-1.0	-62.09	372.06	2.38	-59.71
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F	REAL300017130214	1	41	-2.0	-97.70	368.82	2.46	-95.24
CCC(=O)C1=CC=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=C1	REAL300017130215	0	42	-1.0	-59.67	359.09	6.94	-52.73
CCOC(=O)N1CCN(S(=O)(=O)N(CC)CCCC(=O)[O-])CC1	REAL300017130216	0	47	-1.0	-56.05	379.17	4.34	-51.71
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(OC)C=CC2=NC(Cl)=CC=C21	REAL300017130217	0	43	-1.0	-50.04	371.15	6.75	-43.29
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017130218	0	44	-1.0	-54.95	382.60	7.23	-47.72
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C2NC=CC=C12	REAL300017130219	0	37	-1.0	-52.64	318.13	4.62	-48.02
CCN(CCCC(=O)[O-])S(=O)(=O)N(CCC(C)C)CCC(C)C	REAL300017130220	0	56	-1.0	-54.34	430.52	8.45	-45.89
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1	REAL300017130221	0	42	-1.0	-58.15	369.67	2.40	-55.75
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=CC(F)=C1	REAL300017130222	0	37	-1.0	-58.29	325.57	6.50	-51.79
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1	REAL300017130223	0	40	-1.0	-61.70	361.12	3.22	-58.48
CCOC1=CC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C2=CC=CC=C12	REAL300017130224	0	47	-1.0	-58.92	387.52	8.40	-50.52
CCOC1=CC=C(C)C=C1S(=O)(=O)N(CC)CCCC(=O)[O-]	REAL300017130225	0	44	-1.0	-50.68	363.87	7.22	-43.46
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017130226	0	39	-1.0	-63.28	344.30	5.84	-57.44
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017130227	0	41	-1.0	-55.76	357.17	6.78	-48.98
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017130228	0	36	-1.0	-52.29	340.43	6.80	-45.49
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL300017130229	0	35	-1.0	-60.08	312.69	5.86	-54.22
CCOCCOC1=CC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C=C1	REAL300017130230	0	48	-1.0	-49.20	402.93	6.15	-43.05
CCCCCOC1=CC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C=C1	REAL300017130231	0	50	-1.0	-47.90	411.94	8.27	-39.63
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017130232	0	36	-1.0	-49.36	326.31	7.83	-41.53
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(C(=O)OC)=C1	REAL300017130233	0	40	-1.0	-54.70	355.36	6.35	-48.35
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=C(Cl)C=C1Cl	REAL300017130234	0	40	-1.0	-49.55	368.42	6.97	-42.58
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CC=C1OC	REAL300017130235	0	44	-1.0	-55.91	375.41	6.30	-49.61
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(CC(=O)OC)S1	REAL300017130236	0	40	-1.0	-50.89	365.88	6.30	-44.59
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CS1	REAL300017130237	0	37	-1.0	-54.93	344.51	5.35	-49.58
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1C	REAL300017130238	0	46	-1.0	-58.69	372.20	7.18	-51.51
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(C(=O)OC)=C1	REAL300017130239	0	40	-1.0	-53.61	363.34	6.71	-46.90
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C(C(=O)OC)=C1	REAL300017130240	0	43	-1.0	-54.55	366.84	6.86	-47.69
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CC=C1F	REAL300017130241	0	40	-1.0	-51.98	353.27	6.31	-45.67
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017130242	0	44	-1.0	-56.51	351.74	8.39	-48.12
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017130243	0	40	-1.0	-52.96	343.82	7.52	-45.44
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=CC(Br)=C1	REAL300017130244	0	33	-1.0	-50.77	312.39	4.48	-46.29
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017130245	0	38	-1.0	-48.67	352.48	7.15	-41.52
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2COCC2=C1	REAL300017130246	0	39	-1.0	-48.64	332.03	4.97	-43.67
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017130247	0	39	-1.0	-52.17	346.72	1.13	-51.04
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2N=C(C(C)(C)C)SC2=C1	REAL300017130248	0	48	-1.0	-53.59	409.05	7.63	-45.96
CCN(CCCC(=O)[O-])S(=O)(=O)CC1(CC(=O)OC)CC1	REAL300017130249	0	43	-1.0	-56.18	362.37	6.22	-49.96
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)N=C1C(=O)OC	REAL300017130250	0	39	-1.0	-49.71	352.24	5.97	-43.74
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL300017130251	0	37	-1.0	-52.10	325.25	6.37	-45.73
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=C(C)C=C1OC	REAL300017130252	0	41	-1.0	-50.85	360.22	6.83	-44.02
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C=NN2C(C)C	REAL300017130253	0	46	-1.0	-55.12	386.75	7.21	-47.91
CCCCCCN1C=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C(=O)NC1=O	REAL300017130254	0	52	-1.0	-60.87	430.48	6.45	-54.42
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(N2C=C(C)C=N2)C(F)=C1	REAL300017130255	0	44	-1.0	-59.15	380.63	7.71	-51.44
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(OC)C=C(C(=O)OC)S1	REAL300017130256	0	41	-1.0	-58.16	370.04	4.76	-53.40
CCN(CCCC(=O)[O-])S(=O)(=O)CCNS(=O)(=O)CC	REAL300017130257	0	41	-1.0	-65.09	356.43	0.32	-64.77
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL300017130258	0	37	-1.0	-47.89	325.25	6.37	-41.52
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1Cl	REAL300017130259	0	39	-1.0	-49.35	347.22	7.20	-42.15
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)O1	REAL300017130260	0	31	-1.0	-53.85	297.86	4.28	-49.57
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)C2=CC(F)=CC=C2O1	REAL300017130261	0	40	-1.0	-53.65	345.20	6.87	-46.78
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017130262	0	31	-1.0	-50.05	312.05	5.53	-44.52
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017130263	0	37	-1.0	-52.72	341.75	7.19	-45.53
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017130264	0	37	-1.0	-52.56	352.07	7.63	-44.93
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)SC2=CC=C(Cl)C=C21	REAL300017130265	0	40	-1.0	-50.25	357.33	8.37	-41.88
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CSC2=CC=C(Cl)C=C21	REAL300017130266	0	37	-1.0	-53.78	344.31	7.43	-46.35
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017130267	0	40	-1.0	-56.24	339.54	8.40	-47.84
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017130268	0	40	-1.0	-61.94	354.05	8.62	-53.32
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(C)C(C(=O)NCC(F)(F)F)=C1	REAL300017130269	0	45	-1.0	-56.60	401.36	4.61	-51.99
CCOC(=O)C1=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=CN1C	REAL300017130270	0	44	-1.0	-59.56	379.63	6.69	-52.87
CCOC(=O)C1CC2=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=CC=C2O1	REAL300017130271	0	48	-1.0	-56.71	409.52	7.91	-48.80
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1	REAL300017130272	0	40	-1.0	-58.55	361.12	3.22	-55.33
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O	REAL300017130273	0	43	-1.0	-59.78	381.15	5.33	-54.45
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC2=NC=NN2C)C=C1	REAL300017130274	0	47	-1.0	-58.61	403.44	7.24	-51.37
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)C2=C(F)C=CC=C2S1	REAL300017130275	0	40	-1.0	-49.65	352.10	7.68	-41.97
CCN(CCCC(=O)[O-])S(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017130276	0	45	-1.0	-61.57	395.41	2.77	-58.80
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(F)C=C(C#N)C=C1F	REAL300017130277	0	35	-1.0	-47.29	324.01	6.31	-40.98
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL300017130278	0	45	-1.0	-53.26	370.63	6.33	-46.93
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)N1C	REAL300017130279	0	34	-1.0	-46.81	308.64	4.59	-42.22
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=C(Cl)C=C1C	REAL300017130280	0	39	-1.0	-51.63	344.90	7.19	-44.44
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(SC)C(Cl)=C1	REAL300017130281	0	38	-1.0	-52.40	351.23	7.14	-45.26
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(C)C(Cl)=N1	REAL300017130282	0	34	-1.0	-59.16	316.78	4.50	-54.66
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N	REAL300017130283	0	37	-1.0	-69.70	338.61	6.54	-63.16
CCN(CCCC(=O)[O-])S(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017130284	0	46	-1.0	-56.35	396.48	8.20	-48.15
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(N(C)C)=CC=C1Br	REAL300017130285	0	42	-1.0	-48.68	355.87	6.39	-42.29
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN2N=C(C)C(Cl)=C2N=C1	REAL300017130286	0	39	-1.0	-54.48	353.79	5.48	-49.00
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1C(=O)OC	REAL300017130287	0	40	-1.0	-64.59	357.17	7.90	-56.69
CCC1=NN(C)C(CC)=C1S(=O)(=O)N(CC)CCCC(=O)[O-]	REAL300017130288	0	46	-1.0	-47.98	365.83	6.02	-41.96
CCC1=NOC2=NC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C=C12	REAL300017130289	0	41	-1.0	-56.17	357.33	3.34	-52.83
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(F)C([N+](=O)[O-])=C1	REAL300017130290	0	39	-1.0	-56.26	346.52	6.86	-49.40
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C=C1C(=O)OC	REAL300017130291	0	40	-1.0	-64.61	346.84	7.46	-57.15
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017130292	0	37	-1.0	-53.30	314.61	4.78	-48.52
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017130293	0	37	-1.0	-45.58	352.60	7.52	-38.06
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O	REAL300017130294	0	42	-1.0	-57.37	372.37	3.95	-53.42
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017130295	0	33	-1.0	-46.32	315.02	4.66	-41.66
CCN(CCCC(=O)[O-])S(=O)(=O)C1CCCCC1C(=O)OC	REAL300017130296	0	46	-1.0	-47.23	359.56	6.39	-40.84
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C2(C(=O)OC)CC2)C=C1	REAL300017130297	0	47	-1.0	-51.24	394.35	8.30	-42.94
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN2CCCCC2=N1	REAL300017130298	0	41	-1.0	-61.04	342.39	5.71	-55.33
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=C(Cl)C=C1C#N	REAL300017130299	0	38	-1.0	-54.51	354.17	7.19	-47.32
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017130300	0	40	-1.0	-52.02	364.66	3.72	-48.30
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(Br)C=C1OC	REAL300017130301	0	38	-1.0	-49.37	347.72	6.31	-43.06
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017130302	0	43	-1.0	-63.93	362.54	9.43	-54.50
CCC1=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C=C(C(=O)OC)O1	REAL300017130303	0	43	-1.0	-53.69	365.57	5.65	-48.04
CCN(CCCC(=O)[O-])S(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017130304	0	51	-1.0	-60.21	402.69	7.44	-52.77
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(F)=C1C	REAL300017130305	0	41	-1.0	-49.76	338.66	5.48	-44.28
CCN(CCCC(=O)[O-])S(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017130306	0	54	-1.0	-62.46	412.04	7.28	-55.18
CCN(CCCC(=O)[O-])S(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017130307	0	48	-1.0	-60.17	385.67	5.82	-54.35
CCN(CCCC(=O)[O-])S(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017130308	0	45	-1.0	-58.87	391.28	6.35	-52.52
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C(=O)OC	REAL300017130309	0	42	-1.0	-63.64	368.64	8.06	-55.58
CCN(CCCC(=O)[O-])S(=O)(=O)CC1(C#N)CCCCC1	REAL300017130310	0	44	-1.0	-52.89	350.41	6.62	-46.27
CCN(CCCC(=O)[O-])S(=O)(=O)CC1(C)CCCCC1	REAL300017130311	0	46	-1.0	-46.01	345.24	7.22	-38.79
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017130312	0	43	-1.0	-54.89	355.36	7.02	-47.87
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017130313	0	37	-1.0	-52.30	335.76	4.53	-47.77
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(OC)=C1	REAL300017130314	0	38	-1.0	-52.45	331.75	5.05	-47.40
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1OCCOC	REAL300017130315	0	45	-1.0	-52.75	380.12	6.00	-46.75
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OC(C)COC	REAL300017130316	0	48	-1.0	-51.31	408.01	7.03	-44.28
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1C(C)C	REAL300017130317	0	43	-1.0	-57.03	350.82	7.78	-49.25
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017130318	0	48	-1.0	-49.59	406.57	9.18	-40.41
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=CC=C2O1	REAL300017130319	0	49	-1.0	-54.93	417.17	8.22	-46.71
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N(CC)CCCC(=O)[O-])=C1	REAL300017130320	0	46	-1.0	-53.52	380.83	7.72	-45.80
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017130321	0	34	-1.0	-46.20	331.41	6.94	-39.26
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(Cl)S1	REAL300017130322	0	34	-1.0	-51.37	325.50	5.93	-45.44
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C=C1F	REAL300017130323	0	38	-1.0	-55.27	328.01	4.96	-50.31
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)C=CC(C)=C1[N+](=O)[O-]	REAL300017130324	0	42	-1.0	-60.56	345.91	8.44	-52.12
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017130325	0	40	-1.0	-48.35	357.10	7.46	-40.89
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C([N+](=O)[O-])=C1C	REAL300017130326	0	44	-1.0	-47.94	383.69	8.62	-39.32
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)OC)C=C1	REAL300017130327	0	42	-1.0	-49.31	363.28	3.90	-45.41
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(N(C)C)=C1	REAL300017130328	0	42	-1.0	-50.02	347.14	6.05	-43.97
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017130329	0	40	-1.0	-54.45	337.47	6.08	-48.37
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017130331	0	37	-1.0	-52.95	328.22	6.53	-46.42
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017130332	0	37	-1.0	-51.73	348.93	7.05	-44.68
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017130333	0	37	-1.0	-53.50	332.50	6.44	-47.06
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC(Br)=C1	REAL300017130334	0	37	-1.0	-52.87	336.18	6.82	-46.05
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(CC)CCCC(=O)[O-]	REAL300017130335	0	45	-1.0	-66.44	371.86	4.64	-61.80
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1SC	REAL300017130336	0	38	-1.0	-62.80	328.86	6.69	-56.11
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C	REAL300017130337	0	45	-1.0	-74.69	379.42	5.62	-69.07
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017130338	0	46	-1.0	-59.49	390.63	5.37	-54.12
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(OC)C([N+](=O)[O-])=C1	REAL300017130339	0	40	-1.0	-53.20	359.49	6.50	-46.70
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)OC)C([N+](=O)[O-])=C1	REAL300017130340	0	44	-1.0	-54.82	386.72	5.03	-49.79
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)C=C1OC	REAL300017130341	0	44	-1.0	-55.64	375.43	6.31	-49.33
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=C(F)C=C1C	REAL300017130342	0	37	-1.0	-48.04	331.22	6.82	-41.22
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C	REAL300017130343	0	42	-1.0	-54.80	353.86	7.70	-47.10
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017130344	0	42	-1.0	-61.72	359.05	6.97	-54.75
CCN(CCCC(=O)[O-])S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017130345	0	40	-1.0	-65.50	335.35	2.03	-63.47
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C	REAL300017130346	0	44	-1.0	-50.85	376.25	6.60	-44.25
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017130347	0	39	-1.0	-59.55	344.29	5.85	-53.70
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(F)C=C(OC)C=C1F	REAL300017130348	0	38	-1.0	-50.28	332.73	5.21	-45.07
CCOC1=CC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C(C)=C1	REAL300017130349	0	44	-1.0	-53.02	355.35	6.37	-46.65
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(S(=O)(=O)NC)=C1	REAL300017130350	0	42	-1.0	-61.20	372.64	1.84	-59.36
CCN(CCCC(=O)[O-])S(=O)(=O)CCS(C)(=O)=O	REAL300017130351	0	36	-1.0	-63.94	320.06	0.84	-63.10
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C)=C1C(=O)OC	REAL300017130352	0	43	-1.0	-63.80	368.17	7.49	-56.31
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017130353	0	38	-1.0	-55.27	330.51	5.90	-49.37
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(SC)C=C1	REAL300017130354	0	38	-1.0	-47.72	336.30	6.71	-41.01
CCCOC(=O)C1=CC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C=C1	REAL300017130355	0	46	-1.0	-48.39	394.22	8.07	-40.32
CCC(=O)NC1=CC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C=C1	REAL300017130356	0	44	-1.0	-51.02	372.76	5.39	-45.63
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017130357	0	40	-1.0	-58.67	358.22	7.45	-51.22
CCN(CCCC(=O)[O-])S(=O)(=O)N(CC)CC1=CC=CC=C1	REAL300017130358	0	45	-1.0	-47.41	363.56	7.34	-40.07
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(CC)C(C)=N1	REAL300017130359	0	40	-1.0	-58.64	343.47	5.60	-53.04
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017130360	0	33	-1.0	-47.37	314.72	4.58	-42.79
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017130361	0	40	-1.0	-56.61	335.53	5.42	-51.19
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017130362	0	39	-1.0	-55.18	321.00	5.60	-49.58
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017130363	0	46	-1.0	-56.23	385.70	7.53	-48.70
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017130364	0	34	-1.0	-56.41	304.84	5.72	-50.69
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017130365	0	34	-1.0	-47.03	319.84	6.29	-40.74
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1	REAL300017130366	0	40	-1.0	-53.99	350.45	7.20	-46.79
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017130367	0	40	-1.0	-55.98	369.04	6.47	-49.51
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C	REAL300017130368	0	42	-1.0	-50.69	362.39	5.40	-45.29
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017130369	0	37	-1.0	-46.39	345.77	7.10	-39.29
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL300017130370	0	38	-1.0	-49.62	335.84	2.67	-46.95
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017130371	0	43	-1.0	-48.82	377.65	8.52	-40.30
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(COC)=C1	REAL300017130372	0	41	-1.0	-49.66	351.09	5.39	-44.27
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017130373	0	36	-1.0	-48.18	331.61	6.64	-41.54
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C1	REAL300017130374	0	43	-1.0	-61.20	395.23	6.90	-54.30
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1C(=O)OC	REAL300017130375	0	40	-1.0	-54.54	349.23	7.44	-47.10
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017130376	0	37	-1.0	-50.93	332.73	6.89	-44.04
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017130377	0	46	-1.0	-69.21	390.10	4.04	-65.17
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017130378	0	41	-1.0	-56.79	365.15	6.23	-50.56
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017130379	0	34	-1.0	-46.16	322.74	6.56	-39.60
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C	REAL300017130380	0	42	-1.0	-52.98	365.72	3.08	-49.90
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C	REAL300017130381	0	39	-2.0	-99.91	334.18	6.60	-93.31
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017130382	0	36	-2.0	-99.42	340.74	6.72	-92.70
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017130383	0	43	-2.0	-103.65	381.02	4.83	-98.82
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC	REAL300017130384	0	44	-2.0	-113.87	380.55	7.50	-106.37
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC	REAL300017130385	0	43	-2.0	-128.36	371.39	6.98	-121.38
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1	REAL300017130386	0	43	-2.0	-103.08	374.95	6.36	-96.72
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C	REAL300017130387	0	42	-2.0	-102.97	353.97	7.61	-95.36
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C	REAL300017130388	0	40	-2.0	-122.62	341.37	4.74	-117.88
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1	REAL300017130389	0	44	-2.0	-106.57	382.80	6.05	-100.52
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017130390	0	47	-2.0	-94.41	401.31	7.29	-87.12
CCOC1=CC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C=C1C(=O)[O-]	REAL300017130391	0	43	-2.0	-108.65	373.61	7.22	-101.43
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017130392	0	33	-2.0	-100.70	316.37	5.28	-95.42
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300017130393	0	36	-2.0	-102.13	323.10	5.25	-96.88
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017130394	0	42	-2.0	-113.54	364.10	5.87	-107.67
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017130395	0	46	-2.0	-100.19	404.22	7.48	-92.71
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017130396	0	40	-2.0	-98.72	371.58	7.06	-91.66
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1	REAL300017130397	0	43	-2.0	-98.42	375.63	7.22	-91.20
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1	REAL300017130398	0	49	-2.0	-99.50	418.08	8.15	-91.35
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017130399	0	36	-2.0	-95.76	349.61	6.94	-88.82
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017130400	0	36	-2.0	-95.21	342.79	6.86	-88.35
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C	REAL300017130401	0	42	-2.0	-115.62	351.66	7.32	-108.30
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300017130402	0	39	-2.0	-109.76	341.72	7.13	-102.63
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017130403	0	36	-2.0	-103.27	343.23	6.71	-96.56
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017130404	0	36	-2.0	-102.42	328.34	6.16	-96.26
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017130405	0	36	-2.0	-93.38	329.56	6.48	-86.90
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017130406	0	36	-2.0	-98.99	328.99	6.28	-92.71
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C	REAL300017130407	0	39	-2.0	-100.78	342.88	6.98	-93.80
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017130408	0	36	-2.0	-98.02	342.64	6.63	-91.39
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017130409	0	36	-2.0	-95.37	340.29	6.54	-88.83
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F	REAL300017130410	0	39	-2.0	-100.84	342.45	6.63	-94.21
CCOC(=O)C1=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=CC=C1F	REAL300017130411	0	43	-1.0	-54.52	377.22	7.28	-47.24
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017130412	0	42	-1.0	-53.44	359.35	6.52	-46.92
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017130413	0	34	-1.0	-46.69	307.84	6.00	-40.69
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N(CC)CCCC(=O)[O-]	REAL300017130414	0	53	-1.0	-64.17	418.09	9.25	-54.92
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017130415	0	37	-1.0	-55.96	346.06	7.33	-48.63
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017130416	0	35	-1.0	-58.30	327.57	6.75	-51.55
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1F	REAL300017130417	0	41	-1.0	-52.93	368.38	5.19	-47.74
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL300017130418	0	42	-1.0	-53.65	353.08	6.29	-47.36
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(OC)C=C1Cl	REAL300017130419	0	38	-1.0	-49.44	354.86	6.24	-43.20
CCC1=CC=CC(CC)=C1S(=O)(=O)N(CC)CCCC(=O)[O-]	REAL300017130420	0	46	-1.0	-47.18	349.10	8.52	-38.66
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC(S(C)(=O)=O)=C1C	REAL300017130421	0	46	-1.0	-58.64	377.41	4.24	-54.40
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CSC(C(=O)OC)=C1	REAL300017130422	0	37	-1.0	-55.04	343.54	5.37	-49.67
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C(=O)OC	REAL300017130423	0	43	-1.0	-54.66	380.63	8.37	-46.29
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017130424	0	45	-1.0	-53.85	401.44	9.03	-44.82
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017130425	0	40	-1.0	-55.07	363.99	6.53	-48.54
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017130426	0	40	-1.0	-55.64	379.37	6.93	-48.71
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)OC)=C1C	REAL300017130427	0	43	-1.0	-59.01	361.57	7.03	-51.98
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017130428	0	36	-1.0	-53.19	342.99	6.83	-46.36
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(F)=C1OC	REAL300017130429	0	38	-1.0	-46.59	348.80	6.47	-40.12
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)N(C(C)C)N=C1C	REAL300017130430	0	46	-1.0	-53.60	372.54	6.19	-47.41
CCOC(=O)N1CCC(S(=O)(=O)N(CC)CCCC(=O)[O-])CC1	REAL300017130431	0	48	-1.0	-59.65	383.14	5.63	-54.02
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C2=COC(C)=N2)C=C1	REAL300017130432	0	43	-1.0	-56.88	372.39	4.74	-52.14
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017130433	0	33	-1.0	-47.76	323.15	4.72	-43.04
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017130434	0	37	-1.0	-51.34	326.25	6.09	-45.25
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017130435	0	37	-1.0	-54.18	322.10	4.34	-49.84
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C2CCCN12	REAL300017130436	0	38	-1.0	-56.51	326.38	5.23	-51.28
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017130437	0	42	-1.0	-51.34	349.71	6.30	-45.04
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(OC)=CC=C1Cl	REAL300017130438	0	38	-1.0	-48.98	330.91	5.23	-43.75
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C(=O)OC)SC2=CC=CC=C21	REAL300017130439	0	43	-1.0	-49.82	375.85	8.21	-41.61
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(CC(=O)OC)C=C1	REAL300017130440	0	43	-1.0	-52.04	373.06	7.12	-44.92
CCN(CCCC(=O)[O-])S(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017130441	0	41	-1.0	-48.09	338.54	7.51	-40.58
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1	REAL300017130442	0	44	-1.0	-51.09	378.62	7.46	-43.63
CCN(CCCC(=O)[O-])S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017130443	0	52	-1.0	-51.50	432.42	7.79	-43.71
CCN(CCCC(=O)[O-])S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017130444	0	52	-1.0	-53.95	433.17	7.76	-46.19
CCN(CCCC(=O)[O-])S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017130445	0	49	-1.0	-58.39	415.86	6.83	-51.56
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1	REAL300017130446	0	36	-1.0	-52.30	335.80	6.07	-46.23
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2CCN(C(C)=O)C2=C1	REAL300017130447	0	45	-1.0	-57.54	376.52	6.79	-50.75
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017130448	0	34	-1.0	-57.24	327.76	6.95	-50.29
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017130449	0	34	-1.0	-50.37	332.15	6.74	-43.63
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)C=C(C)C=C1OC	REAL300017130450	0	44	-1.0	-56.44	353.76	7.22	-49.22
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C(C)=C1	REAL300017130451	0	38	-1.0	-52.82	335.99	6.57	-46.25
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)C(F)=C1	REAL300017130452	0	40	-1.0	-55.94	355.32	6.37	-49.57
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OC	REAL300017130453	0	38	-1.0	-50.25	337.48	6.16	-44.09
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(OC)=CC=C1C	REAL300017130454	0	41	-1.0	-51.01	333.53	5.44	-45.57
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017130455	0	35	-1.0	-51.89	336.50	6.57	-45.32
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(OC)C=C1C	REAL300017130456	0	41	-1.0	-50.77	349.71	6.00	-44.77
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)C(Cl)=C(C(=O)OC)S1	REAL300017130457	0	40	-1.0	-53.48	370.39	6.46	-47.02
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(NC(C)=O)C(F)=C1	REAL300017130458	0	41	-1.0	-56.19	356.91	4.69	-51.50
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(OC)=C(OC)C=C1Cl	REAL300017130459	0	42	-1.0	-50.85	368.07	5.60	-45.25
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017130460	0	38	-1.0	-54.20	341.49	5.32	-48.88
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017130461	0	37	-1.0	-51.74	340.35	6.73	-45.01
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(S(=O)(=O)NC)C(C)=C1	REAL300017130462	0	45	-1.0	-57.25	387.88	2.64	-54.61
CCOC(=O)C1=CC2=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=CC=C2S1	REAL300017130463	0	46	-1.0	-48.84	410.62	8.73	-40.11
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(CC#N)=C1	REAL300017130464	0	38	-1.0	-49.28	338.28	6.83	-42.45
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C=C1Br	REAL300017130465	0	38	-1.0	-56.65	342.39	5.81	-50.84
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017130466	0	39	-1.0	-63.38	352.88	1.25	-62.13
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1C)OCO2	REAL300017130467	0	40	-1.0	-52.42	339.38	5.23	-47.19
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1OC	REAL300017130468	0	40	-1.0	-54.82	341.96	6.93	-47.89
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017130469	0	34	-1.0	-54.27	325.87	6.89	-47.38
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)C=C(F)C=C1C	REAL300017130470	0	40	-1.0	-46.79	323.11	7.08	-39.71
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017130471	0	34	-1.0	-45.92	320.12	6.49	-39.43
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1OC)NC(=O)CO2	REAL300017130472	0	44	-1.0	-53.67	371.41	2.87	-50.80
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)S1	REAL300017130473	0	32	-1.0	-45.57	308.95	5.24	-40.33
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017130474	0	35	-1.0	-58.23	319.12	4.23	-54.00
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=CC(OC)=C1	REAL300017130475	0	37	-1.0	-53.35	320.64	3.14	-50.21
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017130476	0	34	-1.0	-55.28	319.15	6.26	-49.02
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)C(OC)=C1	REAL300017130477	0	44	-1.0	-55.61	378.09	6.40	-49.21
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017130478	0	38	-1.0	-55.74	347.26	2.96	-52.78
CCOC1=CC=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=C1	REAL300017130479	0	41	-1.0	-52.73	347.39	5.90	-46.83
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL300017130480	0	45	-1.0	-51.73	371.98	7.11	-44.62
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017130481	0	38	-1.0	-54.36	352.68	6.86	-47.50
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017130482	0	36	-2.0	-94.55	342.07	6.88	-87.67
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1OC	REAL300017130483	0	40	-2.0	-120.15	349.08	6.20	-113.95
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017130484	0	37	-2.0	-103.60	333.27	4.29	-99.31
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017130485	0	40	-2.0	-108.53	356.01	7.54	-100.99
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017130486	0	36	-2.0	-111.45	331.79	6.54	-104.91
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017130487	0	42	-2.0	-103.02	368.14	7.83	-95.19
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017130488	0	36	-2.0	-111.62	326.94	6.23	-105.39
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017130489	0	39	-2.0	-104.22	346.74	7.02	-97.20
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(C(=O)[O-])=C1	REAL300017130490	0	40	-2.0	-114.87	351.76	6.31	-108.56
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017130491	0	40	-2.0	-105.28	355.64	6.53	-98.75
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017130492	0	40	-2.0	-100.45	361.78	6.58	-93.87
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017130493	0	36	-2.0	-96.09	326.91	6.24	-89.85
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017130494	0	36	-2.0	-96.16	336.96	6.63	-89.53
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F	REAL300017130495	0	39	-2.0	-110.75	341.78	6.63	-104.12
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017130496	0	44	-2.0	-98.98	388.21	7.65	-91.33
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017130497	0	36	-2.0	-94.54	328.48	6.05	-88.49
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1	REAL300017130498	0	42	-2.0	-104.94	358.74	7.26	-97.68
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017130499	0	38	-2.0	-98.13	350.13	6.76	-91.37
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(OC)=C(C(=O)[O-])C=C1Cl	REAL300017130500	0	40	-2.0	-109.80	365.00	7.02	-102.78
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017130501	0	36	-2.0	-95.49	340.70	6.73	-88.76
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1	REAL300017130502	0	39	-2.0	-111.09	346.77	6.75	-104.34
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F	REAL300017130503	0	39	-2.0	-112.01	342.99	6.76	-105.25
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl	REAL300017130504	0	39	-2.0	-98.98	353.92	7.49	-91.49
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1	REAL300017130505	0	39	-2.0	-108.37	353.16	7.05	-101.32
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C	REAL300017130506	0	39	-2.0	-96.66	344.95	7.13	-89.53
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(OC)C=C1Cl	REAL300017130507	0	40	-2.0	-118.92	356.86	6.58	-112.34
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017130508	0	40	-2.0	-96.12	365.61	6.71	-89.41
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017130509	0	38	-2.0	-99.68	344.57	7.95	-91.73
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017130510	0	33	-2.0	-105.25	317.17	5.37	-99.88
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017130511	0	39	-2.0	-112.87	346.66	7.01	-105.86
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017130512	0	38	-2.0	-106.93	351.05	7.32	-99.61
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C	REAL300017130513	0	48	-2.0	-112.01	379.81	8.72	-103.29
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017130514	0	38	-2.0	-119.73	348.66	8.11	-111.62
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1	REAL300017130515	0	45	-2.0	-121.64	377.83	8.29	-113.35
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1	REAL300017130516	0	39	-2.0	-98.22	355.68	7.16	-91.06
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1	REAL300017130517	0	39	-2.0	-97.30	346.87	6.77	-90.53
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017130518	0	42	-2.0	-109.51	365.43	8.36	-101.15
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017130519	0	35	-1.0	-58.99	322.18	6.23	-52.76
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C#N)=CC=C1C	REAL300017130520	0	38	-1.0	-49.81	324.96	6.52	-43.29
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(C(=O)N(C)C)=C1	REAL300017130521	0	48	-1.0	-56.75	394.71	5.91	-50.84
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1	REAL300017130522	0	42	-1.0	-46.60	369.81	6.80	-39.80
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL300017130523	0	39	-1.0	-51.80	340.23	6.86	-44.94
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC=C1Br	REAL300017130524	0	37	-1.0	-47.22	325.20	6.66	-40.56
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL300017130525	0	37	-1.0	-50.46	338.07	4.51	-45.95
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(C2=CC=CC=C2OC)N=C1	REAL300017130526	0	45	-1.0	-60.30	381.22	6.30	-54.00
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017130527	0	36	-1.0	-53.91	328.06	5.15	-48.76
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(N(C)C(C)=O)C=C1	REAL300017130528	0	44	-1.0	-60.56	363.47	5.90	-54.66
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(OC)C=CS1	REAL300017130529	0	35	-1.0	-49.38	315.65	4.76	-44.62
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C(NC(C)=O)=C1	REAL300017130530	0	44	-1.0	-65.96	370.92	5.46	-60.50
CCN(CCCC(=O)[O-])S(=O)(=O)CCCC(F)(F)F	REAL300017130531	0	36	-1.0	-60.29	317.55	5.22	-55.07
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017130532	0	39	-1.0	-56.02	342.51	5.78	-50.24
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017130533	0	40	-1.0	-50.95	342.91	3.37	-47.58
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL300017130534	0	46	-1.0	-55.22	370.24	6.23	-48.99
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017130535	0	36	-1.0	-52.30	330.79	4.90	-47.40
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL300017130536	0	37	-1.0	-47.42	322.59	6.59	-40.83
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(OC)C=CC=C1OC	REAL300017130537	0	42	-1.0	-52.17	348.06	6.20	-45.97
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C(C)=C1	REAL300017130538	0	36	-1.0	-51.11	326.71	4.86	-46.25
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017130539	0	40	-1.0	-56.44	347.39	4.74	-51.70
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017130540	0	33	-1.0	-52.44	317.45	5.45	-46.99
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL300017130541	0	43	-1.0	-47.46	369.51	7.34	-40.12
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C)=C1C#N	REAL300017130542	0	38	-1.0	-64.15	333.12	6.62	-57.53
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(OC)=CC(OC)=C1	REAL300017130543	0	42	-1.0	-55.44	355.00	4.28	-51.16
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017130544	0	35	-1.0	-47.85	322.20	6.32	-41.53
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)N=CN2C	REAL300017130545	0	40	-1.0	-60.13	344.26	7.02	-53.11
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)C=CC2=CC=CN=C21	REAL300017130546	0	42	-1.0	-54.49	343.08	7.14	-47.35
CCC1=CC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C=C1CC	REAL300017130547	0	46	-1.0	-53.49	373.09	8.24	-45.25
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)C=C([N+](=O)[O-])C=C1C	REAL300017130548	0	42	-1.0	-48.10	344.94	7.67	-40.43
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL300017130549	0	37	-1.0	-57.86	327.88	6.96	-50.90
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)OC(C(=O)OC)=C1	REAL300017130550	0	40	-1.0	-54.46	349.55	5.12	-49.34
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(C)S1	REAL300017130551	0	37	-1.0	-53.78	329.52	6.09	-47.69
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)C=CC=C1F	REAL300017130552	0	37	-1.0	-50.82	309.14	6.40	-44.42
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CN=C1N	REAL300017130553	0	35	-1.0	-52.27	318.27	3.61	-48.66
CCC1=NC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])S1	REAL300017130554	0	36	-1.0	-52.31	326.61	4.24	-48.07
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017130555	0	40	-1.0	-66.23	348.46	7.18	-59.05
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CSN=C1C(=O)OC	REAL300017130556	0	36	-1.0	-64.39	333.42	4.54	-59.85
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C(=O)OC)N=CS1	REAL300017130557	0	36	-1.0	-58.68	332.08	3.97	-54.71
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL300017130558	0	40	-1.0	-51.48	343.04	7.01	-44.47
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017130559	0	42	-1.0	-61.81	355.60	4.13	-57.68
CCN(CCCC(=O)[O-])S(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017130560	0	45	-1.0	-48.74	358.97	3.67	-45.07
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(C)C(C(=O)OC)=C1	REAL300017130561	0	41	-1.0	-59.87	357.77	5.77	-54.10
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017130562	0	33	-1.0	-50.87	307.82	4.38	-46.49
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C)=C1F	REAL300017130563	0	37	-1.0	-56.24	318.86	6.31	-49.93
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)C(C)C)C=C1	REAL300017130564	0	45	-1.0	-54.30	378.62	7.52	-46.78
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017130565	0	37	-1.0	-49.66	341.20	6.98	-42.68
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017130566	0	37	-1.0	-58.04	341.75	6.99	-51.05
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017130567	0	34	-1.0	-56.79	309.30	6.38	-50.41
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL300017130568	0	37	-1.0	-53.10	321.29	6.27	-46.83
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C(OC)=C1	REAL300017130569	0	37	-1.0	-51.43	336.92	3.60	-47.83
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL300017130570	0	38	-1.0	-50.98	345.33	6.86	-44.12
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)N=C1	REAL300017130571	0	39	-1.0	-53.38	346.79	4.50	-48.88
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017130572	0	33	-1.0	-54.20	309.16	4.94	-49.26
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(COC)C=C1	REAL300017130573	0	41	-1.0	-49.00	351.18	5.41	-43.59
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL300017130574	0	39	-1.0	-55.06	341.48	6.05	-49.01
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1	REAL300017130575	0	40	-1.0	-54.23	364.98	6.70	-47.53
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017130576	0	37	-1.0	-52.23	332.86	3.43	-48.80
CCOC1=CC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C=N1	REAL300017130577	0	40	-1.0	-51.81	345.09	3.25	-48.56
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300017130578	0	43	-1.0	-59.09	381.14	3.88	-55.21
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(NC(C)=O)=C1	REAL300017130579	0	41	-1.0	-61.17	358.02	4.68	-56.49
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2CCCN(C(C)=O)C2=C1	REAL300017130580	0	48	-1.0	-67.68	388.99	7.32	-60.36
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017130581	0	37	-1.0	-56.15	318.35	4.33	-51.82
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C	REAL300017130582	0	40	-1.0	-47.41	352.15	7.55	-39.86
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1OC	REAL300017130583	0	44	-1.0	-53.57	381.45	3.17	-50.40
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2CCN(C(C)=O)CCC2=C1	REAL300017130584	0	51	-1.0	-52.22	409.20	7.65	-44.57
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)C(C(F)(F)F)=C1	REAL300017130585	0	43	-1.0	-53.93	380.96	7.14	-46.79
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(C)C)=CC=C1Cl	REAL300017130586	0	43	-1.0	-47.49	361.67	7.85	-39.64
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017130587	0	37	-1.0	-53.61	321.24	6.61	-47.00
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017130588	0	37	-1.0	-57.53	338.56	7.56	-49.97
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)NCCOC)=C1	REAL300017130589	0	48	-1.0	-63.55	407.56	3.87	-59.68
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N(CC)CCCC(=O)[O-])=C1	REAL300017130590	0	47	-1.0	-55.91	397.27	7.22	-48.69
CCOC(=O)C1=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=CC=C1C	REAL300017130591	0	46	-1.0	-53.46	388.71	7.78	-45.68
CCOC(=O)CC1=CC=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=C1	REAL300017130592	0	46	-1.0	-51.02	394.84	8.04	-42.98
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(=O)NC)=C1OC	REAL300017130593	0	45	-1.0	-51.44	388.17	5.52	-45.92
CCOC(=O)C1=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=C(F)C=C1C	REAL300017130594	0	46	-1.0	-49.11	391.15	7.79	-41.32
CCN(CCCC(=O)[O-])S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017130595	0	40	-1.0	-49.24	357.39	7.73	-41.51
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N(CC)CCCC(=O)[O-])=C1	REAL300017130596	0	43	-1.0	-51.85	375.13	7.24	-44.61
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017130597	0	44	-1.0	-49.33	370.22	9.09	-40.24
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C=C1	REAL300017130598	0	48	-1.0	-54.47	415.26	3.47	-51.00
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=CC=C1Br	REAL300017130599	0	37	-1.0	-50.60	335.94	7.01	-43.59
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=CN1C	REAL300017130600	0	46	-1.0	-57.78	398.61	6.87	-50.91
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017130601	0	38	-1.0	-56.59	342.16	6.52	-50.07
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017130602	0	37	-1.0	-49.93	328.30	6.55	-43.38
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)N=C1C	REAL300017130603	0	36	-1.0	-53.59	325.66	5.17	-48.42
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(Br)N(C)C(C)=N1	REAL300017130604	0	37	-1.0	-52.78	340.82	5.20	-47.58
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017130605	0	35	-1.0	-50.92	319.44	4.53	-46.39
CCN(CCCC(=O)[O-])S(=O)(=O)CC(C)(C)C(=O)OC	REAL300017130606	0	42	-1.0	-54.88	341.49	5.51	-49.37
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=C1	REAL300017130607	0	47	-1.0	-62.73	388.16	6.51	-56.22
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)C=C1F	REAL300017130608	0	40	-1.0	-55.26	353.24	6.34	-48.92
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1OC	REAL300017130609	0	45	-1.0	-55.04	390.56	5.19	-49.85
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C(C(=O)OC(C)C)=C1	REAL300017130610	0	49	-1.0	-54.60	408.95	8.50	-46.10
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C=C1	REAL300017130611	0	46	-1.0	-57.66	399.77	4.89	-52.77
CCN(CCCC(=O)[O-])S(=O)(=O)CC1(C(=O)OC)CCCC1	REAL300017130612	0	46	-1.0	-49.14	369.84	6.78	-42.36
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(COC)=C1	REAL300017130613	0	41	-1.0	-54.24	365.27	5.77	-48.47
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(C)=C1	REAL300017130614	0	40	-1.0	-51.15	350.45	7.19	-43.96
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017130615	0	45	-1.0	-52.97	401.42	9.04	-43.93
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(CC(=O)OC)=C1	REAL300017130616	0	43	-1.0	-51.09	372.98	7.11	-43.98
CCN(CCCC(=O)[O-])S(=O)(=O)CC12CCC(CC1)C2	REAL300017130617	0	44	-1.0	-46.62	340.07	7.18	-39.44
CCN(CCCC(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1Br	REAL300017130618	0	40	-1.0	-56.43	356.85	7.66	-48.77
CCN(CCCC(=O)[O-])S(=O)(=O)CC1(C(=O)OC)CCC1	REAL300017130619	0	43	-1.0	-62.28	353.51	6.10	-56.18
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017130620	0	34	-1.0	-44.70	329.08	5.89	-38.81
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(COC)=CC(C(=O)OC)=C1	REAL300017130621	0	47	-1.0	-57.64	403.32	5.90	-51.74
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=C1	REAL300017130622	0	50	-1.0	-57.31	425.18	6.83	-50.48
CCN(CCCC(=O)[O-])S(=O)(=O)CC1(C(=O)OC)CCCCC1	REAL300017130623	0	49	-1.0	-61.26	376.81	7.81	-53.45
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(OC)C=CC=C1OC(F)(F)F	REAL300017130624	0	42	-1.0	-58.70	364.56	6.68	-52.02
CCN(CCCC(=O)[O-])S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300017130625	0	36	-1.0	-60.25	320.62	4.57	-55.68
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CNC2=CC=CC=C12	REAL300017130626	0	38	-1.0	-57.54	326.83	5.56	-51.98
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1	REAL300017130627	0	47	-1.0	-52.57	395.83	9.52	-43.05
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017130628	0	37	-1.0	-47.39	350.69	7.45	-39.94
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017130629	0	37	-1.0	-47.76	341.57	7.05	-40.71
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(Br)C=CC(OC)=C1F	REAL300017130630	0	38	-1.0	-58.46	340.79	5.81	-52.65
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=C(C)C=C(C#N)C=C1C	REAL300017130631	0	44	-1.0	-47.38	369.98	8.03	-39.35
CCN(CCCC(=O)[O-])S(=O)(=O)CCC(C)(C)C1CC1	REAL300017130632	0	46	-1.0	-55.81	359.68	7.15	-48.66
CCN(CCCC(=O)[O-])S(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017130633	0	38	-1.0	-54.69	344.40	7.38	-47.31
CCN(CCCC(=O)[O-])S(=O)(=O)CCCC(C)(F)F	REAL300017130634	0	39	-1.0	-61.90	332.03	5.74	-56.16
CCN(CCCC(=O)[O-])S(=O)(=O)CCCC1=CC=CC=C1	REAL300017130635	0	43	-1.0	-57.81	362.15	7.99	-49.82
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017130636	0	36	-2.0	-93.75	337.64	6.31	-87.44
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)OC(C(N)=O)=C1	REAL300017130637	0	38	-1.0	-56.97	331.22	1.17	-55.80
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(CC(=O)[O-])=CC(OC)=C1OC	REAL300017130638	0	47	-2.0	-106.43	396.76	6.71	-99.72
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC	REAL300017130639	0	40	-2.0	-98.79	349.11	6.21	-92.58
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017130640	0	36	-2.0	-109.97	325.11	6.20	-103.77
CCCC1=CC=CC=C1S(=O)(=O)N(CC)CCCC(=O)[O-]	REAL300017130641	0	43	-1.0	-55.47	350.82	8.20	-47.27
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017130642	0	43	-1.0	-50.60	357.52	6.44	-44.16
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CSC=C1C(F)F	REAL300017130643	0	34	-1.0	-61.40	314.66	5.85	-55.55
CCN(CCCC(=O)[O-])S(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017130644	0	40	-1.0	-50.21	347.06	7.29	-42.92
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)N(CC2=CC=CC=C2)N=C1C	REAL300017130645	0	50	-1.0	-54.59	406.93	8.33	-46.26
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017130646	0	39	-1.0	-62.58	332.63	6.33	-56.25
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCN2C(C)=O	REAL300017130647	0	54	-1.0	-59.81	421.47	8.08	-51.73
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CN1C	REAL300017130648	0	41	-1.0	-56.67	359.64	6.02	-50.65
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1	REAL300017130649	0	48	-1.0	-55.23	391.57	5.75	-49.48
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017130650	0	49	-1.0	-57.02	406.69	8.33	-48.69
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C=C21	REAL300017130651	0	48	-1.0	-57.24	396.83	7.61	-49.63
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017130652	0	41	-1.0	-56.31	343.37	5.23	-51.08
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=NN1C1CCC1	REAL300017130653	0	41	-1.0	-52.22	340.46	5.42	-46.80
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017130654	0	44	-1.0	-49.72	364.00	6.37	-43.35
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017130655	0	38	-3.0	-170.50	352.88	6.80	-163.70
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1O	REAL300017130656	0	40	-2.0	-110.15	343.19	5.35	-104.80
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017130657	0	36	-3.0	-191.53	327.08	5.00	-186.53
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017130657	1	37	-2.0	-117.34	328.65	4.26	-113.08
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017130658	0	35	-2.0	-99.65	318.15	4.23	-95.42
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)NN=C1C(=O)[O-]	REAL300017130659	0	36	-2.0	-108.01	310.81	3.87	-104.14
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1C	REAL300017130660	0	39	-2.0	-121.29	337.12	6.73	-114.56
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017130661	0	33	-2.0	-95.48	320.78	5.10	-90.38
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017130662	0	40	-1.0	-53.46	363.43	6.56	-46.90
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017130663	0	40	-1.0	-56.41	346.73	2.91	-53.50
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(Br)C=CO1	REAL300017130664	0	31	-1.0	-54.01	300.01	4.45	-49.56
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C2CCCCN12	REAL300017130665	0	41	-1.0	-55.16	336.10	5.64	-49.52
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(OC)C(F)=C1	REAL300017130666	0	38	-1.0	-49.25	341.93	5.22	-44.03
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(OC)C=C1F	REAL300017130667	0	38	-1.0	-49.14	334.21	5.04	-44.10
CCCCCOC1=CC=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C=C1C(C)C	REAL300017130668	0	59	-1.0	-52.94	470.47	10.29	-42.65
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(OC)C=C1C(C)C	REAL300017130669	0	50	-1.0	-51.46	400.44	7.83	-43.63
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1OC(C)C	REAL300017130670	0	44	-1.0	-50.49	365.78	7.22	-43.27
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)SC=C1C	REAL300017130671	0	37	-1.0	-51.47	310.31	6.08	-45.39
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OC(C)C2	REAL300017130672	0	42	-1.0	-59.21	346.64	6.24	-52.97
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C(C(C)(C)C)S1	REAL300017130673	0	42	-1.0	-52.17	365.27	5.32	-46.85
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1	REAL300017130674	0	42	-1.0	-58.30	364.27	7.88	-50.42
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC(F)=C1OC	REAL300017130675	0	38	-1.0	-54.04	330.69	6.30	-47.74
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)SC(C)=C1Br	REAL300017130676	0	37	-1.0	-45.09	331.35	6.75	-38.34
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=C(C)C=C1Br	REAL300017130677	0	37	-1.0	-53.85	337.68	7.56	-46.29
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CCC2C	REAL300017130678	0	51	-1.0	-63.20	406.03	7.77	-55.43
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017130679	0	40	-1.0	-56.19	346.33	6.22	-49.97
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CC2C	REAL300017130680	0	48	-1.0	-56.77	395.59	7.30	-49.47
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CSC=C1Cl	REAL300017130681	0	31	-1.0	-45.66	296.12	4.96	-40.70
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=NN1C	REAL300017130682	0	34	-1.0	-49.26	314.80	3.70	-45.56
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017130683	0	36	-1.0	-50.69	330.21	4.87	-45.82
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C2N=CC=CN2N=C1C	REAL300017130684	0	39	-1.0	-62.63	333.40	5.16	-57.47
CCN(CCCC(=O)[O-])S(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1	REAL300017130685	0	43	-1.0	-46.40	339.62	5.58	-40.82
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017130686	0	38	-1.0	-55.92	348.16	6.16	-49.76
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=NON=C2C=C1	REAL300017130687	0	35	-1.0	-46.25	310.81	4.46	-41.79
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017130688	0	37	-1.0	-52.54	334.75	7.11	-45.43
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017130689	0	38	-1.0	-54.72	348.15	6.15	-48.57
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017130690	0	37	-1.0	-50.55	334.97	5.13	-45.42
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C2CC2)=NN1C	REAL300017130691	0	41	-1.0	-50.49	347.43	5.47	-45.02
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)C=C(C)C(F)=C1C	REAL300017130692	0	43	-1.0	-46.14	342.17	7.66	-38.48
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(OC)=C1OC	REAL300017130693	0	42	-1.0	-54.71	347.46	5.61	-49.10
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017130694	0	43	-1.0	-61.11	364.33	2.90	-58.21
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(C#N)=C1	REAL300017130695	0	35	-1.0	-53.61	336.53	6.57	-47.04
CCN(CCCC(=O)[O-])S(=O)(=O)C1=COC2=CC=CC=C12	REAL300017130696	0	37	-1.0	-51.81	323.11	5.89	-45.92
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC(OC)=C1OC	REAL300017130697	0	42	-1.0	-56.41	353.68	5.96	-50.45
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=C(Br)O1	REAL300017130698	0	37	-1.0	-47.88	355.17	5.08	-42.80
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CCCC1	REAL300017130699	0	47	-1.0	-54.98	380.06	6.50	-48.48
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C#N)SC2=CC=CC=C21	REAL300017130700	0	38	-1.0	-46.69	343.81	7.45	-39.24
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1	REAL300017130701	0	40	-2.0	-106.23	368.25	6.79	-99.44
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CC1	REAL300017130702	0	41	-1.0	-52.17	347.05	5.44	-46.73
CCN(CCCC(=O)[O-])C(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017130703	0	36	-1.0	-52.77	328.04	9.66	-43.11
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017130704	0	38	-1.0	-55.30	335.26	5.25	-50.05
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017130705	0	38	-1.0	-58.48	348.19	6.17	-52.31
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017130706	0	37	-1.0	-51.07	324.55	4.85	-46.22
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C2N=NN(C)C2=CC=C1	REAL300017130707	0	39	-1.0	-65.12	339.12	4.30	-60.82
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017130708	0	34	-2.0	-96.42	326.74	5.26	-91.16
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=C(C)C=C1C	REAL300017130709	0	40	-1.0	-52.64	343.54	7.33	-45.31
CCN(CCCC(=O)[O-])S(=O)(=O)N1CCCC(C)(C)C1	REAL300017130710	0	45	-1.0	-46.05	349.46	6.01	-40.04
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017130711	0	40	-1.0	-52.12	359.96	6.70	-45.42
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017130712	0	37	-1.0	-51.68	325.22	5.95	-45.73
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL300017130713	0	44	-1.0	-55.35	363.68	6.00	-49.35
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(C)C)=CC=C1C(C)C	REAL300017130714	0	52	-1.0	-49.75	407.81	9.68	-40.07
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017130715	0	40	-1.0	-50.93	367.23	7.55	-43.38
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(Cl)SC=C1	REAL300017130716	0	31	-1.0	-52.04	289.92	4.81	-47.23
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017130717	0	44	-1.0	-53.96	370.62	6.32	-47.64
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017130718	0	38	-1.0	-48.92	335.27	6.96	-41.96
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017130719	0	45	-1.0	-49.74	389.32	8.61	-41.13
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(C)(C)C(N)=O)C=C1	REAL300017130720	0	47	-1.0	-60.76	385.82	4.08	-56.68
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(OC)C=CC2=CC=CN=C21	REAL300017130721	0	43	-1.0	-56.00	359.49	6.95	-49.05
CCCC1=CC=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=C1	REAL300017130722	0	43	-1.0	-48.71	360.41	7.88	-40.83
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=NN1C	REAL300017130723	0	40	-1.0	-55.66	349.06	3.93	-51.73
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1C#N	REAL300017130724	0	35	-1.0	-50.81	320.56	6.20	-44.61
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C2CCCC2=NN1C	REAL300017130725	0	41	-1.0	-50.36	336.02	5.00	-45.36
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017130726	0	38	-1.0	-50.66	352.47	7.02	-43.64
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=CC=C(C(=O)OC)C=C2C=C1	REAL300017130727	0	46	-1.0	-55.91	396.65	8.58	-47.33
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=NN1C(C)(C)C	REAL300017130728	0	43	-1.0	-53.28	341.10	5.33	-47.95
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(C(C)(C)C)N=C1	REAL300017130729	0	43	-1.0	-48.44	361.14	5.39	-43.05
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CNN=C1C1CCC1	REAL300017130730	0	41	-1.0	-50.50	347.73	4.86	-45.64
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C(C(F)(F)F)C(C)=C1	REAL300017130731	0	39	-1.0	-51.64	346.98	5.45	-46.19
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017130732	0	37	-1.0	-51.77	338.61	6.61	-45.16
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(CF)C=C1	REAL300017130733	0	37	-1.0	-48.32	324.10	6.50	-41.82
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017130734	0	34	-1.0	-47.05	320.79	6.06	-40.99
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017130735	0	34	-1.0	-50.91	328.02	5.79	-45.12
CCN(CCCC(=O)[O-])S(=O)(=O)N1CCC(F)(F)CC1	REAL300017130736	0	39	-1.0	-52.14	325.63	4.97	-47.17
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017130737	0	37	-1.0	-51.29	347.92	7.09	-44.20
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017130738	0	37	-1.0	-59.40	316.59	6.67	-52.73
CCCC(=O)C1=CC=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=C1	REAL300017130739	0	45	-1.0	-59.61	380.59	7.71	-51.90
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017130740	0	45	-1.0	-54.58	361.36	8.64	-45.94
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C	REAL300017130741	0	44	-1.0	-62.73	376.24	7.36	-55.37
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017130742	0	40	-1.0	-52.88	355.75	6.64	-46.24
CCN(CCCC(=O)[O-])S(=O)(=O)N1CC2=CC=CC=C2C1	REAL300017130743	0	40	-1.0	-52.98	335.76	6.04	-46.94
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F	REAL300017130744	0	39	-1.0	-52.18	351.25	6.33	-45.85
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017130745	0	43	-1.0	-61.79	370.20	5.60	-56.19
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017130746	0	34	-1.0	-60.49	316.34	5.82	-54.67
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C2CC2)=C1	REAL300017130747	0	41	-1.0	-53.89	345.25	7.78	-46.11
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(OC)SC=C1	REAL300017130748	0	35	-1.0	-55.14	316.40	4.32	-50.82
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017130749	0	37	-1.0	-57.59	328.23	7.11	-50.48
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=C(C)S1	REAL300017130750	0	40	-1.0	-52.68	362.63	6.04	-46.64
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017130751	0	41	-1.0	-54.63	347.76	7.77	-46.86
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017130752	0	44	-1.0	-50.44	364.22	6.36	-44.08
CCC(C)N1N=CC=C1S(=O)(=O)N(CC)CCCC(=O)[O-]	REAL300017130753	0	43	-1.0	-49.67	354.55	5.50	-44.17
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)NC)C=C1	REAL300017130754	0	43	-1.0	-51.97	367.32	3.20	-48.77
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(S(C)(=O)=O)=CS1	REAL300017130755	0	37	-1.0	-61.83	350.45	2.19	-59.64
CCN(CCCC(=O)[O-])S(=O)(=O)N(C)C1CCCCCC1	REAL300017130756	0	48	-1.0	-53.85	363.54	6.60	-47.25
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(F)C=C1OC	REAL300017130757	0	38	-1.0	-49.62	333.42	5.78	-43.84
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CCOCC1	REAL300017130758	0	48	-1.0	-52.00	389.91	4.73	-47.27
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(C)(F)F)=C1	REAL300017130759	0	40	-1.0	-53.77	349.24	7.20	-46.57
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017130760	0	38	-1.0	-51.70	335.28	5.25	-46.45
CCN(CCCC(=O)[O-])S(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017130761	0	49	-1.0	-46.43	390.43	8.27	-38.16
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)S1	REAL300017130762	0	35	-1.0	-48.19	320.30	4.15	-44.04
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)C=C(C)C2=CC=CN=C21	REAL300017130763	0	45	-1.0	-53.63	359.91	7.75	-45.88
CCN(CCCC(=O)[O-])S(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017130764	0	42	-1.0	-45.34	351.72	5.78	-39.56
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(CCF)N=C1	REAL300017130765	0	37	-1.0	-52.49	329.36	4.37	-48.12
CCOCC1=CC=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=C1	REAL300017130766	0	44	-1.0	-49.75	372.95	6.36	-43.39
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017130767	0	36	-2.0	-111.57	329.63	6.23	-105.34
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1	REAL300017130768	0	36	-2.0	-97.75	332.75	6.19	-91.56
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C2=CC=CC=C2)=NN1C	REAL300017130769	0	44	-1.0	-52.78	371.87	6.88	-45.90
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017130770	0	47	-1.0	-54.20	383.00	6.62	-47.58
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017130771	0	45	-1.0	-53.34	384.70	8.52	-44.82
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1CF	REAL300017130772	0	37	-1.0	-60.42	314.10	6.53	-53.89
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(Br)C(C)=C1	REAL300017130773	0	40	-1.0	-51.55	353.72	7.42	-44.13
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL300017130774	0	37	-1.0	-49.87	333.89	4.50	-45.37
CCN(CCCC(=O)[O-])S(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017130775	0	38	-1.0	-54.66	348.42	7.46	-47.20
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=C(SC(C(=O)OC)=C2)S1	REAL300017130776	0	40	-1.0	-53.24	381.52	6.92	-46.32
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017130777	0	34	-1.0	-46.52	324.57	6.54	-39.98
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017130778	0	36	-1.0	-47.81	334.15	4.89	-42.92
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017130779	0	39	-1.0	-51.93	348.67	6.73	-45.20
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017130780	0	39	-1.0	-52.30	349.40	6.78	-45.52
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C2=CC=CC=C21	REAL300017130781	0	43	-1.0	-60.36	355.09	8.64	-51.72
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(OC)C=CC(Br)=C1F	REAL300017130782	0	38	-1.0	-58.81	346.29	6.68	-52.13
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017130783	0	41	-1.0	-48.76	354.03	6.06	-42.70
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)C(=O)N2C	REAL300017130784	0	48	-1.0	-54.99	400.65	7.20	-47.79
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017130785	0	34	-1.0	-45.88	320.57	6.21	-39.67
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(S(C)(=O)=O)=C(C)O1	REAL300017130786	0	40	-1.0	-65.62	360.23	1.99	-63.63
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1=CC=CC=C1	REAL300017130787	0	44	-1.0	-51.34	373.09	6.82	-44.52
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017130788	0	40	-1.0	-48.92	370.46	3.14	-45.78
CCN(CCCC(=O)[O-])S(=O)(=O)C=CC1=CC=C(F)C=C1	REAL300017130789	0	38	-1.0	-47.40	336.57	7.02	-40.38
CCN(CCCC(=O)[O-])S(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017130790	0	38	-1.0	-47.81	351.45	7.56	-40.25
CCN(CCCC(=O)[O-])S(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017130791	0	38	-1.0	-47.11	351.45	7.57	-39.54
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017130792	0	38	-1.0	-53.66	340.34	7.01	-46.65
CCN(CCCC(=O)[O-])S(=O)(=O)N1CCCCC1C(=O)OC	REAL300017130793	0	45	-1.0	-56.89	350.44	6.08	-50.81
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C	REAL300017130794	0	56	-1.0	-53.64	425.61	9.85	-43.79
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1	REAL300017130795	0	37	-1.0	-55.26	341.46	6.49	-48.77
CCN(CCCC(=O)[O-])S(=O)(=O)C(C)=CC1=CC=C(OC)C=C1	REAL300017130796	0	45	-1.0	-49.47	373.86	6.77	-42.70
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C=CC(=O)OC)C=C1	REAL300017130797	0	44	-1.0	-50.06	382.76	7.58	-42.48
CCOC(=O)C1=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=NN1	REAL300017130798	0	40	-1.0	-54.39	358.61	3.56	-50.83
CCOC(=O)C1=N[N-]C(S(=O)(=O)N(CC)CCCC(=O)[O-])=C1	REAL300017130798	1	39	-2.0	-106.81	355.09	3.43	-103.38
CCOC(=O)C1=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=N[N-]1	REAL300017130798	1	39	-2.0	-106.81	355.19	3.42	-103.39
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(OC)C(OC)=CS1	REAL300017130799	0	39	-1.0	-58.03	345.33	3.67	-54.36
CCN(CCCC(=O)[O-])C(=O)N1C[C@H]2CC[C@@](C)(C1)C2(C)C	REAL300017130800	0	51	-1.0	-55.92	350.24	9.58	-46.34
CCN(CCCC(=O)[O-])S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL300017130801	0	46	-1.0	-52.85	354.02	6.08	-46.77
CCN(CCCC(=O)[O-])S(=O)(=O)N(C)CCC1=CC=CC=C1	REAL300017130802	0	45	-1.0	-55.28	373.04	7.46	-47.82
CCN(CCCC(=O)[O-])C(=O)N(C1=CC=CC=C1)C1=CC=CC=C1	REAL300017130803	0	45	-1.0	-55.62	349.36	11.62	-44.00
CCN(CCCC(=O)[O-])C(=O)N1CCC(CC2=CC=CC=C2)CC1	REAL300017130804	0	51	-1.0	-56.07	383.96	11.26	-44.81
CCN(CCCC(=O)[O-])C(=O)N1CCN(C(=O)OC(C)(C)C)CC1	REAL300017130805	0	52	-1.0	-56.19	386.87	7.90	-48.29
CCN(CCCC(=O)[O-])C(=O)N1CCC(C(=O)OC)CC1	REAL300017130806	0	44	-1.0	-57.14	338.95	7.82	-49.32
CCN(CCCC(=O)[O-])C(=O)N(C)C1CCS(=O)(=O)C1	REAL300017130807	0	41	-1.0	-62.26	325.88	3.71	-58.55
CCN(CCCC(=O)[O-])C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C	REAL300017130808	0	53	-1.0	-57.39	400.82	8.65	-48.74
CCN(CCCC(=O)[O-])C(=O)N1CCOC(C(=O)OC)C1	REAL300017130809	0	42	-1.0	-57.47	332.15	6.05	-51.42
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC(Br)=C1OC	REAL300017130810	0	38	-1.0	-53.03	344.90	6.88	-46.15
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017130811	0	38	-1.0	-53.61	341.29	6.68	-46.93
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017130812	0	38	-1.0	-55.70	341.50	5.32	-50.38
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL300017130813	0	40	-1.0	-53.42	337.07	5.53	-47.89
CCN(CCCC(=O)[O-])C(=O)N1CCC(OC(C)=O)CC1	REAL300017130814	0	44	-1.0	-57.49	340.12	8.06	-49.43
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C=CN2C	REAL300017130815	0	41	-1.0	-57.27	349.74	7.45	-49.82
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017130816	0	37	-1.0	-61.41	323.70	6.93	-54.48
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017130817	0	43	-1.0	-47.01	374.88	6.16	-40.85
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017130818	0	31	-1.0	-49.15	321.58	5.80	-43.35
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL300017130819	0	34	-1.0	-49.56	312.10	3.63	-45.93
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)N(C2=CC=CC=C2)N=C1C	REAL300017130820	0	47	-1.0	-55.96	383.66	7.97	-47.99
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=C2C(=C1)C(C)(C)C(=O)N2C	REAL300017130821	0	51	-1.0	-54.62	414.36	7.59	-47.03
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017130822	0	37	-1.0	-53.35	351.42	7.05	-46.30
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017130823	0	39	-1.0	-53.86	348.77	6.36	-47.50
CCN(CCCC(=O)[O-])S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL300017130824	0	42	-1.0	-62.46	347.04	5.39	-57.07
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017130825	0	45	-1.0	-48.85	386.44	8.59	-40.26
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1C(C)(F)F	REAL300017130826	0	40	-1.0	-64.35	336.34	7.48	-56.87
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017130827	0	39	-1.0	-46.99	350.91	4.26	-42.73
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017130828	0	35	-1.0	-53.78	331.82	4.90	-48.88
CCN(CCCC(=O)[O-])C(=O)N1CCCC(OC(C)=O)C1	REAL300017130829	0	44	-1.0	-63.98	341.20	7.90	-56.08
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=NN1COC	REAL300017130830	0	38	-1.0	-51.49	327.45	1.83	-49.66
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C=C1C	REAL300017130831	0	36	-1.0	-49.56	316.96	4.81	-44.75
C=C(C)COC1=CC=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=C1	REAL300017130832	0	45	-1.0	-53.62	379.69	7.30	-46.32
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(CC)N=C1C1CC1	REAL300017130833	0	44	-1.0	-51.86	368.59	6.30	-45.56
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)C=CC2=NSN=C21	REAL300017130834	0	38	-1.0	-48.67	326.88	4.74	-43.93
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017130835	0	40	-1.0	-53.13	358.61	8.45	-44.68
CCN(CCCC(=O)[O-])S(=O)(=O)N1CCC(OC(C)=O)C1	REAL300017130836	0	42	-1.0	-57.23	353.26	4.72	-52.51
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017130837	0	44	-1.0	-48.95	386.94	9.61	-39.34
CCC1=CC(S(=O)(=O)N(CC)CCCC(=O)[O-])=CC=C1Br	REAL300017130838	0	40	-1.0	-51.24	355.06	7.55	-43.69
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=NN1C1CCCC1	REAL300017130839	0	47	-1.0	-51.92	376.59	6.68	-45.24
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CS1	REAL300017130840	0	31	-1.0	-47.14	305.32	5.21	-41.93
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(CCOC)=CC=C1OC	REAL300017130841	0	48	-1.0	-50.90	397.32	6.15	-44.75
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017130842	0	40	-1.0	-50.66	354.77	8.64	-42.02
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C2COCCC2=NN1C	REAL300017130843	0	42	-1.0	-51.62	341.10	3.19	-48.43
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1C1CC1	REAL300017130844	0	41	-1.0	-54.61	330.34	7.39	-47.22
CCN(CCCC(=O)[O-])S(=O)(=O)N1CCC(C)(C)CC1	REAL300017130845	0	45	-1.0	-45.80	348.58	5.77	-40.03
CCN(CCCC(=O)[O-])S(=O)(=O)N1CCC(COC(C)=O)CC1	REAL300017130846	0	48	-1.0	-49.54	390.14	6.39	-43.15
CCN(CCCC(=O)[O-])S(=O)(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)OC	REAL300017130847	0	48	-1.0	-66.21	406.21	6.09	-60.12
CCN(CCCC(=O)[O-])S(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017130848	0	44	-1.0	-55.97	355.93	3.38	-52.59
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)N=C1C	REAL300017130849	0	40	-1.0	-48.95	339.86	3.18	-45.77
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=CN=C1OC	REAL300017130850	0	40	-1.0	-55.58	340.00	3.67	-51.91
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017130851	0	49	-1.0	-51.16	397.99	6.07	-45.09
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CN=C1OC	REAL300017130852	0	37	-1.0	-52.65	335.30	3.51	-49.14
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL300017130853	0	40	-1.0	-50.98	343.37	3.05	-47.93
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL300017130854	0	43	-1.0	-55.64	364.02	5.77	-49.87
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN(C(C)C)N=C1C	REAL300017130855	0	43	-1.0	-57.53	363.96	5.47	-52.06
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017130856	0	33	-1.0	-45.34	323.65	3.69	-41.65
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C#N)C=CS1	REAL300017130857	0	32	-1.0	-61.37	304.27	5.02	-56.35
CCN(CCCC(=O)[O-])S(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017130858	0	38	-1.0	-53.01	361.12	7.89	-45.12
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=NN1C(C)C	REAL300017130859	0	40	-1.0	-49.52	335.91	4.81	-44.71
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=C(C(=O)OC)C(C)=C1	REAL300017130860	0	42	-1.0	-52.38	362.83	4.99	-47.39
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL300017130861	0	37	-1.0	-54.97	336.93	7.77	-47.20
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=NN1CC1CC1	REAL300017130862	0	41	-1.0	-51.50	343.13	5.87	-45.63
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017130863	0	41	-1.0	-50.87	350.89	6.94	-43.93
CCN(CCCC(=O)[O-])S(=O)(=O)CC1=CC(OC)=NO1	REAL300017130864	0	37	-1.0	-50.33	327.09	2.01	-48.32
CCN(CCCC(=O)[O-])S(=O)(=O)N1CCC2=CC=CN=C21	REAL300017130865	0	39	-1.0	-50.33	328.27	5.98	-44.35
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)N(C(C)C)N=C1	REAL300017130866	0	43	-1.0	-56.69	351.49	5.32	-51.37
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017130867	0	41	-1.0	-48.54	355.88	7.87	-40.67
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CN=CC(C(F)F)=C1	REAL300017130868	0	36	-1.0	-52.76	323.40	4.71	-48.05
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=CC=C2C)C=C1	REAL300017130869	0	48	-1.0	-53.74	405.60	9.24	-44.50
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017130870	0	41	-1.0	-56.03	357.54	7.91	-48.12
CCN(CCCC(=O)[O-])C(=O)N1CCC(C(F)(F)F)CC1	REAL300017130871	0	41	-1.0	-55.13	321.79	8.09	-47.04
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CNC2=CC(Cl)=CC=C21	REAL300017130872	0	38	-1.0	-55.92	343.59	6.06	-49.86
CCN(CCCC(=O)[O-])C(=O)N1CC=C(Br)CC1	REAL300017130873	0	36	-1.0	-53.59	296.11	7.60	-45.99
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017130874	0	37	-1.0	-50.76	330.72	6.54	-44.22
CCN(CCCC(=O)[O-])S(=O)(=O)N(C)C1CCS(=O)(=O)C1	REAL300017130875	0	42	-1.0	-63.98	352.39	1.44	-62.54
CCN(CCCC(=O)[O-])S(=O)(=O)N1CC2CCC(C1)O2	REAL300017130876	0	41	-1.0	-47.59	327.70	3.81	-43.78
CCN(CCCC(=O)[O-])S(=O)(=O)N1CCC(C#N)CC1	REAL300017130877	0	40	-1.0	-47.49	333.21	5.09	-42.40
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017130878	0	43	-2.0	-101.03	367.38	7.98	-93.05
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017130879	0	41	-1.0	-54.84	340.33	7.46	-47.38
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C(Cl)=C1Cl	REAL300017130880	0	37	-1.0	-47.95	343.29	7.43	-40.52
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017130881	0	38	-1.0	-51.63	344.51	5.46	-46.17
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017130882	0	41	-1.0	-53.84	360.82	6.64	-47.20
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C=C1C(F)F	REAL300017130883	0	41	-1.0	-63.00	346.27	6.23	-56.77
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C(F)(F)F)=CN=C1OC	REAL300017130884	0	40	-1.0	-52.36	357.68	4.02	-48.34
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C2=CC=CN=C21	REAL300017130885	0	42	-1.0	-54.83	350.25	7.38	-47.45
CCN(CCCC(=O)[O-])C(=O)N1CC(OCC2=CC=CC=C2)C1	REAL300017130886	0	46	-1.0	-48.61	367.27	8.60	-40.01
CCN(CCCC(=O)[O-])C(=O)N1CC(NC(=O)OC(C)(C)C)C1	REAL300017130887	0	49	-1.0	-55.56	382.04	5.64	-49.92
CCN(CCCC(=O)[O-])C(=O)N1CCC(COC(C)=O)CC1	REAL300017130888	0	47	-1.0	-58.88	362.93	8.63	-50.25
CCN(CCCC(=O)[O-])C(=O)N1CCCC(C(=O)OC)C1	REAL300017130889	0	44	-1.0	-56.60	340.12	7.66	-48.94
CCN(CCCC(=O)[O-])S(=O)(=O)N1CC=C(Br)CC1	REAL300017130890	0	37	-1.0	-45.20	326.99	5.34	-39.86
CCC1=C(S(=O)(=O)N(CC)CCCC(=O)[O-])C=C(C(=O)[O-])O1	REAL300017130891	0	39	-2.0	-101.64	339.19	5.83	-95.81
CCN(CCCC(=O)[O-])S(=O)(=O)N1CCC(F)(F)C1	REAL300017130892	0	36	-1.0	-50.29	310.94	4.08	-46.21
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC=C1OC(C)C	REAL300017130893	0	47	-1.0	-50.64	380.80	7.81	-42.83
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C(C)SC(Cl)=C1	REAL300017130894	0	34	-1.0	-47.53	315.96	5.90	-41.63
CCN(CCCC(=O)[O-])S(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21	REAL300017130895	0	41	-1.0	-56.32	365.84	6.55	-49.77
CCN(CCCC(=O)[O-])S(=O)(=O)C1=C2CCCCN2N=C1	REAL300017130896	0	41	-1.0	-54.60	336.45	4.83	-49.77
CCN1C=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017130897	0	40	-2.0	-102.42	358.90	7.25	-95.17
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCCC(C#CC(=O)[O-])C1	REAL300017130898	0	45	-2.0	-111.08	378.77	8.96	-102.12
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCCC3)C1	REAL300017130899	0	46	-2.0	-102.42	378.56	9.20	-93.22
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCC3)C1	REAL300017130900	0	43	-2.0	-117.42	366.85	8.54	-108.88
CC1=CC=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C=C1	REAL300017130901	0	37	-1.0	-53.73	323.78	7.15	-46.58
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC(F)=CC(Cl)=C2)C1	REAL300017130902	0	34	-1.0	-51.51	325.55	7.05	-44.46
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC(C(=O)[O-])=CC=C2Cl)C1	REAL300017130903	0	36	-2.0	-108.79	334.86	7.17	-101.62
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=C(Cl)C(C(=O)[O-])=C2)C1	REAL300017130904	0	36	-2.0	-99.38	343.38	7.42	-91.96
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300017130905	0	36	-2.0	-101.40	330.88	7.02	-94.38
CC1=CC=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017130906	0	39	-2.0	-115.37	346.87	7.57	-107.80
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300017130907	0	36	-2.0	-102.46	330.82	7.03	-95.43
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)=C1C	REAL300017130908	0	42	-2.0	-102.94	354.94	7.94	-95.00
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=C(CC(=O)[O-])S2)C1	REAL300017130909	0	36	-2.0	-99.14	345.45	6.97	-92.17
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCCC(C#CC(=O)[O-])C1	REAL300017130910	0	39	-2.0	-118.05	334.69	7.28	-110.77
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300017130911	0	33	-2.0	-108.65	324.08	6.05	-102.60
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCCC(C#CC(=O)[O-])C1	REAL300017130912	0	42	-2.0	-107.45	364.26	8.89	-98.56
CN1C=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017130913	0	37	-2.0	-101.91	337.51	6.38	-95.53
CC1=C(C(=O)[O-])SC(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)=C1	REAL300017130914	0	36	-2.0	-104.70	340.00	6.71	-97.99
CC1=C(C(=O)[O-])C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)=C(C)O1	REAL300017130915	0	39	-2.0	-102.89	342.27	7.34	-95.55
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC(C(=O)[O-])=C(F)C=C2Cl)C1	REAL300017130916	0	36	-2.0	-97.35	339.36	7.19	-90.16
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N1CCCC(C#CC(=O)[O-])C1	REAL300017130917	0	39	-2.0	-110.46	333.93	7.32	-103.14
CCC1=CC=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017130918	0	42	-2.0	-100.88	364.81	8.22	-92.66
CC1=CC(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)=CC=C1C(=O)[O-]	REAL300017130919	0	39	-2.0	-102.16	346.88	7.56	-94.60
O=C([O-])C#CC1CCCN(C(=O)OCC2C3=CC=CC=C3C3=CC=CC=C32)C1	REAL300017130920	0	48	-1.0	-55.05	402.14	13.46	-41.59
NS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C=C1	REAL300017130921	0	39	-1.0	-59.63	356.64	1.43	-58.20
N#CC1=CC=CC=C1CS(=O)(=O)N1CCCC(C#CC(=O)[O-])C1	REAL300017130922	0	38	-1.0	-63.28	344.51	7.43	-55.85
CC1=CC(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)=CC([N+](=O)[O-])=C1C	REAL300017130923	0	42	-1.0	-53.20	366.01	8.28	-44.92
CC1=CC([N+](=O)[O-])=CC(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)=C1C	REAL300017130924	0	42	-1.0	-52.51	354.82	8.06	-44.45
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=C3OCCOC3=C2)C1	REAL300017130925	0	40	-1.0	-55.12	346.90	5.62	-49.50
O=C([O-])C#CC1CCCN(S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL300017130926	0	38	-1.0	-54.36	334.28	7.66	-46.70
CN1C=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C(=O)N(C)C1=O	REAL300017130927	0	40	-1.0	-56.72	348.47	5.27	-51.45
CC1=NN(C)C(C)=C1S(=O)(=O)N1CCCC(C#CC(=O)[O-])C1	REAL300017130928	0	40	-1.0	-54.00	338.09	5.49	-48.51
CC1=NNC(C)=C1S(=O)(=O)N1CCCC(C#CC(=O)[O-])C1	REAL300017130929	0	37	-1.0	-53.04	316.56	4.24	-48.80
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=C3NC(=O)OC3=C2)C1	REAL300017130930	0	37	-1.0	-60.39	334.12	3.96	-56.43
O=C([O-])C#CC1CCCN(S(=O)(=O)CC2=CC=CC=C2)C1	REAL300017130931	0	37	-1.0	-56.72	326.65	7.20	-49.52
COC1=CC=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C=C1	REAL300017130932	0	38	-1.0	-54.54	331.87	5.77	-48.77
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])C1	REAL300017130933	0	36	-1.0	-64.80	322.99	8.27	-56.53
CCOC1=CC=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C=C1	REAL300017130934	0	41	-1.0	-54.37	353.75	6.70	-47.67
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=C(F)C=C2F)C1	REAL300017130935	0	34	-1.0	-51.21	311.22	6.46	-44.75
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL300017130936	0	34	-1.0	-52.57	308.78	6.55	-46.02
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=CC(F)=C2)C1	REAL300017130937	0	34	-1.0	-52.36	308.82	6.53	-45.83
CC1=CC(C)=C(C)C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)=C1C	REAL300017130938	0	46	-1.0	-53.08	359.53	8.94	-44.14
CC1=CC(C)=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C(C)=C1	REAL300017130939	0	43	-1.0	-52.87	345.91	8.43	-44.44
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)N1CCCC(C#CC(=O)[O-])C1	REAL300017130940	0	49	-1.0	-54.86	385.04	9.14	-45.72
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=C(Cl)C(Cl)=C2)C1	REAL300017130941	0	34	-1.0	-51.24	334.29	7.46	-43.78
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=C(F)C(F)=C2)C1	REAL300017130942	0	34	-1.0	-51.82	315.08	6.59	-45.23
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC(Cl)=CC=C2Cl)C1	REAL300017130943	0	34	-1.0	-52.19	323.19	7.12	-45.07
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=CC(C(F)(F)F)=C2)C1	REAL300017130944	0	37	-1.0	-52.25	341.48	7.48	-44.77
CC1=CC=CC(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)=C1	REAL300017130945	0	37	-1.0	-53.68	323.81	7.13	-46.55
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=CC=C2C(F)(F)F)C1	REAL300017130946	0	37	-1.0	-57.98	330.78	7.94	-50.04
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=CC=C2F)C1	REAL300017130947	0	34	-1.0	-53.69	304.80	6.41	-47.28
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)C1	REAL300017130948	0	37	-1.0	-51.36	354.31	7.89	-43.47
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=CC(Cl)=C2)C1	REAL300017130949	0	34	-1.0	-52.03	319.14	6.99	-45.04
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC(C(F)(F)F)=CC=C2Cl)C1	REAL300017130950	0	37	-1.0	-53.05	345.19	7.62	-45.43
CC(=O)C1=CC=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C=C1	REAL300017130951	0	39	-1.0	-58.83	343.62	6.88	-51.95
CC1=CC=C(C)C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)=C1	REAL300017130952	0	40	-1.0	-54.58	327.77	7.39	-47.19
CC1=CC=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C=C1C	REAL300017130953	0	40	-1.0	-54.04	340.83	7.67	-46.37
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=CC(OC(F)(F)F)=C2F)C1	REAL300017130954	0	38	-1.0	-52.17	350.67	6.21	-45.96
CCOC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)=C1	REAL300017130955	0	43	-1.0	-53.30	395.80	8.56	-44.74
O=C([O-])C#CC1CCCN(S(=O)(=O)CCC2CCOCC2)C1	REAL300017130957	0	44	-1.0	-55.29	359.61	5.76	-49.53
CC1=CC(C)=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)S1	REAL300017130958	0	37	-1.0	-52.13	332.00	7.09	-45.04
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=C3C(=O)CCCC3=C2)C1	REAL300017130959	0	43	-1.0	-54.49	367.25	8.06	-46.43
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=C(Cl)C3=NON=C32)C1	REAL300017130960	0	35	-1.0	-52.50	335.25	5.76	-46.74
O=C([O-])C#CC1CCCN(S(=O)(=O)CC2=CC=C(C(F)F)C=C2)C1	REAL300017130961	0	40	-1.0	-57.36	358.33	8.06	-49.30
CN1C=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C(C(F)(F)F)=N1	REAL300017130962	0	37	-1.0	-54.36	334.50	4.99	-49.37
CC1=CC=CC(C)=C1CS(=O)(=O)N1CCCC(C#CC(=O)[O-])C1	REAL300017130963	0	43	-1.0	-55.03	356.30	8.41	-46.62
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC(Cl)=C(F)C=C2[N+](=O)[O-])C1	REAL300017130964	0	36	-1.0	-56.51	345.57	8.87	-47.64
COC(=O)C1=CC(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)=C(F)C=C1C	REAL300017130965	0	43	-1.0	-53.77	375.60	7.60	-46.17
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=C(F)C=CS2)C1	REAL300017130966	0	31	-1.0	-56.09	299.00	5.60	-50.49
O=C([O-])C#CC1CCCN(S(=O)(=O)CCC2CCOC2)C1	REAL300017130967	0	41	-1.0	-56.92	341.73	4.98	-51.94
CC1=CC2=CC(S(=O)(=O)N3CCCC(C#CC(=O)[O-])C3)=CC=C2N=C1Cl	REAL300017130968	0	42	-1.0	-57.30	378.89	7.86	-49.44
COC(CS(=O)(=O)N1CCCC(C#CC(=O)[O-])C1)C1=CC=CC=C1	REAL300017130969	0	44	-1.0	-59.53	367.05	7.65	-51.88
O=C([O-])C#CC1CCCN(S(=O)(=O)CC2CCCCC2(F)F)C1	REAL300017130970	0	43	-1.0	-53.85	355.42	7.65	-46.20
O=C([O-])C#CC1CCCN(S(=O)(=O)CCOCC2=CC=CC=C2)C1	REAL300017130971	0	44	-1.0	-55.50	381.66	7.24	-48.26
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=CC3=C(Cl)C=CN=C23)C1	REAL300017130972	0	39	-1.0	-55.92	353.26	7.80	-48.12
CCOC(=O)C1=CC=C(CS(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C=C1	REAL300017130973	0	46	-1.0	-58.88	402.80	8.77	-50.11
O=C([O-])C#CC1CCCN(S(=O)(=O)CC2CC(F)(F)C2)C1	REAL300017130974	0	37	-1.0	-56.43	327.69	6.43	-50.00
COC1=CC(C(F)(F)F)=CC(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)=C1	REAL300017130975	0	41	-1.0	-53.21	370.97	6.78	-46.43
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=C(C3CC3)C=C2)C1	REAL300017130976	0	41	-1.0	-53.44	351.60	8.58	-44.86
COC1=CC=C2C=C(S(=O)(=O)N3CCCC(C#CC(=O)[O-])C3)CCC2=C1	REAL300017130977	0	46	-1.0	-55.69	386.90	8.15	-47.54
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=C(OC3CC3)C=C2)C1	REAL300017130978	0	42	-1.0	-54.76	362.94	7.44	-47.32
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=C(F)C(Cl)=C2)C1	REAL300017130979	0	34	-1.0	-51.34	324.97	7.05	-44.29
CC(=O)C1=CC=CC(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)=C1	REAL300017130980	0	39	-1.0	-57.82	343.69	6.87	-50.95
CC1=CC=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C(C)=C1	REAL300017130981	0	40	-1.0	-52.91	330.96	7.52	-45.39
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=CC(Cl)=C2Cl)C1	REAL300017130982	0	34	-1.0	-52.06	323.11	7.12	-44.94
COC1=CC=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017130983	0	40	-1.0	-55.71	357.90	7.21	-48.50
CC(C)(C)C1=CC=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C=C1	REAL300017130984	0	46	-1.0	-53.27	378.58	8.79	-44.48
CC(C)C1=CC=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C=C1	REAL300017130985	0	43	-1.0	-53.27	362.61	8.40	-44.87
CCC(C)C1=CC=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C=C1	REAL300017130986	0	46	-1.0	-53.17	381.05	9.05	-44.12
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=C(Cl)C=CC=C2Cl)C1	REAL300017130987	0	34	-1.0	-54.41	321.64	7.61	-46.80
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=C(Cl)S2)C1	REAL300017130988	0	31	-1.0	-50.97	311.40	6.09	-44.88
CCCC1=CC=C(S(=O)(=O)N2CCCC(C#CC(=O)[O-])C2)C=C1	REAL300017130989	0	43	-1.0	-53.35	366.80	8.69	-44.66
COC1=CC=CC=C1S(=O)(=O)N1CCCC(C#CC(=O)[O-])C1	REAL300017130990	0	38	-1.0	-55.68	326.92	6.28	-49.40
COC1=CC=C(NC(C)=O)C=C1S(=O)(=O)N1CCCC(C#CC(=O)[O-])C1	REAL300017130991	0	45	-1.0	-66.60	381.76	5.20	-61.40
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=C(F)C(F)=C2F)C1	REAL300017130992	0	34	-1.0	-51.53	317.41	6.53	-45.00
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC(Cl)=CC(Cl)=C2)C1	REAL300017130993	0	34	-1.0	-51.73	336.32	7.48	-44.25
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=CC=C2Cl)C1	REAL300017130994	0	34	-1.0	-53.11	307.84	6.66	-46.45
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=CC(Br)=C2)C1	REAL300017130995	0	34	-1.0	-51.94	323.71	7.09	-44.85
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=C(F)C=CC=C2F)C1	REAL300017130996	0	34	-1.0	-56.82	311.42	6.72	-50.10
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=C(Cl)N=C2)C1	REAL300017130997	0	33	-1.0	-52.36	314.27	5.11	-47.25
O=C([O-])C#CC1CCCN(S(=O)(=O)C2=CC=C(Cl)C=C2F)C1	REAL300017131000	0	34	-1.0	-51.10	321.55	6.92	-44.18
CC1=CC=C(CS(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1F	REAL300017144825	0	38	-1.0	-65.38	320.60	6.96	-58.42
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(CC#N)C=C1	REAL300017144826	0	36	-1.0	-68.12	309.87	6.56	-61.56
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC(F)=C1F	REAL300017144827	0	38	-1.0	-54.25	332.96	6.11	-48.14
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017144828	0	44	-1.0	-60.50	351.80	6.80	-53.70
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017144829	0	50	-1.0	-59.78	354.13	7.00	-52.78
CC1=NC2=C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])C=CC=C2C=C1	REAL300017144830	0	40	-1.0	-70.30	329.22	7.20	-63.10
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017144831	0	40	-1.0	-68.13	337.05	7.49	-60.64
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017144832	0	43	-1.0	-59.77	346.39	3.95	-55.82
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144833	0	46	-1.0	-66.61	389.72	6.81	-59.80
CCCN1C=NC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017144834	0	38	-1.0	-68.38	318.91	6.45	-61.93
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017144835	0	33	-1.0	-41.54	310.24	5.66	-35.88
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(C#N)SC=C1	REAL300017144836	0	30	-1.0	-44.43	272.88	3.97	-40.46
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1CCC(F)CC1	REAL300017144837	0	41	-1.0	-64.38	319.29	6.73	-57.65
CC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC=C1Cl	REAL300017144838	0	35	-1.0	-56.67	302.90	6.47	-50.20
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017144839	0	38	-1.0	-70.95	315.57	6.35	-64.60
CC1=CSC(C2=CC=C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])C=C2)=N1	REAL300017144840	0	41	-1.0	-60.27	353.66	6.84	-53.43
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1F	REAL300017144841	0	38	-1.0	-45.70	339.70	5.90	-39.80
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017144842	0	41	-1.0	-52.27	344.49	6.09	-46.18
CC1=C(Br)C=CC=C1CS(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144843	0	38	-1.0	-63.75	328.80	7.47	-56.28
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017144844	0	35	-1.0	-61.33	313.74	6.78	-54.55
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017144845	0	32	-1.0	-54.56	305.51	6.50	-48.06
CC1=CC(C(N)=O)=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017144846	0	39	-1.0	-72.40	323.34	2.81	-69.59
CCCCCCCCOC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017144847	0	57	-1.0	-59.23	451.25	10.39	-48.84
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017144848	0	47	-1.0	-64.31	380.80	7.79	-56.52
CCC1CCN(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])CC1	REAL300017144849	0	43	-1.0	-60.01	324.27	5.78	-54.23
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017144850	0	38	-1.0	-61.27	321.76	7.10	-54.17
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=CC=C1F	REAL300017144851	0	38	-1.0	-63.66	322.95	7.12	-56.54
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017144852	0	38	-1.0	-62.84	331.25	7.50	-55.34
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144853	0	36	-1.0	-47.86	319.22	5.33	-42.53
COC1=CC2=C(C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-])C(=O)NCCC2	REAL300017144854	0	47	-1.0	-62.07	368.20	3.73	-58.34
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])S2)C1	REAL300017144855	0	43	-1.0	-65.02	359.22	5.92	-59.10
CC1=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017144856	0	39	-1.0	-61.17	338.95	7.74	-53.43
COC1CCN(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])CC1	REAL300017144857	0	41	-1.0	-61.37	317.53	3.52	-57.85
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017144858	0	35	-1.0	-60.40	316.40	6.86	-53.54
CCC(C)OC1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017144859	0	45	-1.0	-60.23	357.56	7.04	-53.19
CC(CC(F)(F)F)CS(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144860	0	37	-1.0	-66.58	307.89	5.73	-60.85
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017144861	0	39	-1.0	-49.08	323.95	6.46	-42.62
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])=C2)=N1	REAL300017144862	0	44	-1.0	-62.88	365.34	5.40	-57.48
COC1=CC(F)=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144863	0	36	-1.0	-46.30	297.91	4.70	-41.60
COC(=O)C1=C(C)C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])O1	REAL300017144864	0	38	-1.0	-44.44	320.38	4.13	-40.31
CCC1=NC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CN1CC1CC1	REAL300017144865	0	45	-1.0	-65.22	368.32	7.95	-57.27
CC(=O)N1CC2=CC=C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])C=C2C1	REAL300017144866	0	43	-1.0	-64.65	351.29	5.88	-58.77
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017144867	0	35	-1.0	-57.47	309.20	4.99	-52.48
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017144868	0	35	-1.0	-71.28	319.82	5.27	-66.01
CCCOC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C(C)C	REAL300017144869	0	51	-1.0	-59.77	398.85	8.42	-51.35
CC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017144870	0	40	-1.0	-64.88	335.84	7.87	-57.01
CN1N=CC(C2CC2)=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144871	0	39	-1.0	-56.50	308.56	5.02	-51.48
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017144872	0	45	-1.0	-56.37	368.00	7.71	-48.66
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017144873	0	46	-1.0	-61.93	384.94	8.72	-53.21
COC(CS(=O)(=O)N1CCC[C@]1(C)C(=O)[O-])C1=CC=C(F)C=C1	REAL300017144874	0	42	-1.0	-46.04	348.38	6.13	-39.91
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017144875	0	44	-1.0	-61.54	351.34	6.83	-54.71
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1Cl	REAL300017144876	0	40	-1.0	-57.93	349.34	4.26	-53.67
COC(=O)C1=CC=CC2=C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])C=CC=C12	REAL300017144877	0	44	-1.0	-61.94	355.23	8.05	-53.89
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C	REAL300017144878	0	43	-1.0	-63.74	352.15	4.46	-59.28
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1(C(F)F)CCCC1	REAL300017144879	0	41	-1.0	-59.55	318.52	6.69	-52.86
CCOC1(CS(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])CCOCC1	REAL300017144880	0	46	-1.0	-64.90	347.72	4.23	-60.67
CCOC(CS(=O)(=O)N1CCC[C@]1(C)C(=O)[O-])C1CC1	REAL300017144881	0	42	-1.0	-64.39	335.95	6.21	-58.18
COC(=O)C1=CC(F)=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1F	REAL300017144882	0	38	-1.0	-45.90	329.37	5.46	-40.44
CC(=O)N1CCC2=CC(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])=C(Cl)C=C21	REAL300017144883	0	43	-1.0	-54.20	353.05	6.18	-48.02
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144884	0	35	-1.0	-52.34	308.63	4.01	-48.33
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017144885	0	43	-1.0	-59.56	368.12	9.48	-50.08
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144886	0	35	-1.0	-56.07	314.72	6.97	-49.10
CC1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1Br	REAL300017144887	0	35	-1.0	-47.90	293.34	5.68	-42.22
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144888	0	38	-1.0	-76.56	329.35	6.66	-69.90
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017144889	0	40	-1.0	-60.21	328.09	3.18	-57.03
COC1=CC(Br)=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017144890	0	36	-1.0	-58.16	318.16	5.29	-52.87
COC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017144891	0	38	-1.0	-55.04	322.93	6.12	-48.92
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144892	0	38	-1.0	-59.24	326.45	7.33	-51.91
COCCN1C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=N1	REAL300017144893	0	39	-1.0	-43.42	322.75	2.23	-41.19
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144894	0	45	-1.0	-52.49	354.04	6.17	-46.32
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017144895	0	39	-1.0	-62.28	331.81	5.91	-56.37
CCCCCCCCN1N=C(C)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1C	REAL300017144896	0	59	-1.0	-57.45	450.94	9.75	-47.70
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017144897	0	40	-1.0	-63.25	343.57	7.71	-55.54
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017144898	0	32	-1.0	-56.39	294.41	6.02	-50.37
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017144899	0	35	-1.0	-65.01	305.60	6.36	-58.65
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017144900	0	39	-1.0	-71.72	332.17	3.25	-68.47
CCN1C(=O)OC2=CC(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])=CC=C21	REAL300017144901	0	41	-1.0	-58.21	343.36	6.33	-51.88
CC1=C(Br)C=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144902	0	35	-1.0	-63.05	305.36	6.84	-56.21
COCC1=CC=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144903	0	39	-1.0	-63.56	318.71	5.58	-57.98
COC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC=C1Br	REAL300017144904	0	36	-1.0	-56.01	317.37	5.33	-50.68
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1	REAL300017144905	0	35	-1.0	-56.37	330.51	1.69	-54.68
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017144906	0	35	-1.0	-63.92	313.15	4.47	-59.45
CC1(C)CC2=CC(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])=CC=C2O1	REAL300017144907	0	43	-1.0	-59.17	344.87	6.61	-52.56
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1	REAL300017144908	0	40	-1.0	-61.43	346.36	2.14	-59.29
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1F	REAL300017144909	0	43	-1.0	-60.26	367.82	3.03	-57.23
CCC(=O)NCC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC=C1OC	REAL300017144910	0	49	-1.0	-66.90	398.50	4.51	-62.39
CCC1=CC=C(CS(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017144911	0	41	-1.0	-63.75	336.86	7.69	-56.06
COC1=CC=C(Br)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017144912	0	36	-1.0	-50.73	304.62	4.41	-46.32
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017144913	0	47	-1.0	-58.12	381.20	5.80	-52.32
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017144914	0	41	-1.0	-70.65	349.63	3.78	-66.87
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017144915	0	34	-1.0	-55.50	315.72	5.27	-50.23
CC(=O)C1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC=C1Br	REAL300017144916	0	37	-1.0	-55.01	324.22	6.39	-48.62
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017144917	0	37	-1.0	-58.13	314.36	5.45	-52.68
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CC(C#N)=C1	REAL300017144918	0	33	-1.0	-56.38	309.48	6.37	-50.01
CCOC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1Br	REAL300017144919	0	39	-1.0	-56.76	339.22	6.26	-50.50
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017144920	0	46	-1.0	-67.99	389.51	5.00	-62.99
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017144921	0	35	-1.0	-66.23	304.52	6.31	-59.92
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017144922	0	45	-1.0	-59.56	377.93	7.30	-52.26
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCOC(C)(C)C1	REAL300017144923	0	41	-1.0	-58.33	305.38	3.24	-55.09
COC1=C(C)C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C	REAL300017144924	0	42	-1.0	-59.48	341.61	6.23	-53.25
CC(C)CCOC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017144925	0	48	-1.0	-58.35	379.35	7.69	-50.66
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017144926	0	46	-1.0	-59.09	361.49	7.56	-51.53
CC(C)COC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017144927	0	45	-1.0	-59.36	363.86	7.18	-52.18
CCCOC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017144928	0	42	-1.0	-59.43	343.76	6.48	-52.95
COC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1Cl	REAL300017144929	0	36	-1.0	-57.12	312.97	5.22	-51.90
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017144930	0	36	-1.0	-58.87	322.74	5.48	-53.39
COC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C	REAL300017144931	0	39	-1.0	-59.38	317.05	5.41	-53.97
CC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC=C1OC(C)C	REAL300017144932	0	45	-1.0	-59.63	356.77	6.96	-52.67
COC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(C)=C1	REAL300017144933	0	39	-1.0	-49.15	304.68	4.52	-44.63
COCCOC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017144934	0	43	-1.0	-61.79	355.89	4.95	-56.84
COCCOC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C	REAL300017144935	0	46	-1.0	-61.00	372.51	5.61	-55.39
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC=C1F	REAL300017144936	0	35	-1.0	-63.63	299.20	6.29	-57.34
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017144937	0	43	-1.0	-65.46	358.27	5.04	-60.42
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017144938	0	47	-1.0	-60.23	372.45	4.85	-55.38
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017144939	0	42	-1.0	-65.31	340.06	5.20	-60.11
CC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(Br)=C1	REAL300017144940	0	35	-1.0	-47.32	296.68	5.79	-41.53
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl	REAL300017144941	0	38	-1.0	-50.28	333.91	2.56	-47.72
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144942	0	38	-1.0	-72.52	334.47	7.48	-65.04
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL300017144943	0	33	-1.0	-54.21	303.64	6.18	-48.03
CC1=CC(Br)=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144944	0	35	-1.0	-46.12	296.51	5.84	-40.28
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1C	REAL300017144945	0	40	-1.0	-69.88	302.08	7.50	-62.38
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017144946	0	38	-1.0	-53.51	327.90	5.71	-47.80
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144947	0	41	-1.0	-67.74	348.09	3.83	-63.91
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F	REAL300017144948	0	36	-1.0	-44.75	312.18	6.45	-38.30
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C(C#N)=C1	REAL300017144949	0	33	-1.0	-54.32	303.66	6.17	-48.15
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017144950	0	48	-1.0	-58.88	380.10	7.12	-51.76
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017144951	0	44	-1.0	-61.51	379.95	3.30	-58.21
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017144952	0	40	-1.0	-61.28	344.23	1.56	-59.72
CC(=O)NCCC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])S1	REAL300017144953	0	42	-1.0	-69.28	365.53	4.39	-64.89
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])O1	REAL300017144954	0	35	-1.0	-58.94	311.35	4.37	-54.57
CC1=NC(C)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])S1	REAL300017144955	0	34	-1.0	-60.49	295.75	3.89	-56.60
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017144956	0	34	-1.0	-47.99	287.75	6.07	-41.92
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017144957	0	35	-1.0	-61.27	327.43	7.26	-54.01
CCOC(=O)C1=C(C)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C(C)N1	REAL300017144958	0	45	-1.0	-58.67	359.88	5.84	-52.83
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017144959	0	32	-1.0	-64.85	283.59	6.11	-58.74
CC1=NC(C2=CC=C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])S2)=CS1	REAL300017144960	0	38	-1.0	-59.76	348.69	6.03	-53.73
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017144961	0	52	-1.0	-58.22	402.01	8.98	-49.24
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017144962	0	42	-1.0	-63.66	364.78	4.95	-58.71
COC(=O)C1=CC=C(C)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017144963	0	41	-1.0	-61.89	342.47	6.95	-54.94
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017144964	0	34	-1.0	-74.44	308.06	7.52	-66.92
COC1=CC(F)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1OC	REAL300017144965	0	40	-1.0	-49.21	328.50	3.97	-45.24
COC1=CC(C)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1OC	REAL300017144966	0	43	-1.0	-63.47	346.41	5.51	-57.96
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017144967	0	34	-1.0	-53.49	309.70	7.40	-46.09
CC1=CC2=CC=CN=C2C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017144968	0	40	-1.0	-57.43	325.06	6.41	-51.02
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017144969	0	35	-1.0	-64.13	306.88	6.23	-57.90
CN1C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C(N)=O	REAL300017144970	0	37	-1.0	-61.18	311.36	1.61	-59.57
CC1=CC(Cl)=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144971	0	35	-1.0	-46.08	291.95	5.73	-40.35
CCOC(=O)C1CCCN1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144972	0	43	-1.0	-70.90	341.78	5.86	-65.04
CNC(=O)C1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CN1C	REAL300017144973	0	40	-1.0	-61.45	333.21	3.12	-58.33
COC1=CC(C)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(C)=C1	REAL300017144974	0	42	-1.0	-59.47	311.70	5.90	-53.57
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017144975	0	40	-1.0	-50.77	332.98	4.23	-46.54
COC(=O)C1=CC=C(CS(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017144976	0	41	-1.0	-65.58	348.78	6.91	-58.67
COC(=O)C1CCN(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])CC1	REAL300017144977	0	43	-1.0	-63.68	339.87	5.15	-58.53
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017144978	0	43	-1.0	-61.10	343.00	5.51	-55.59
COC(=O)C1=CC=CC(CS(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017144979	0	41	-1.0	-71.10	348.78	6.91	-64.19
CCOC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])O1	REAL300017144980	0	38	-1.0	-58.95	333.21	5.29	-53.66
COC(=O)CCOC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017144981	0	45	-1.0	-63.68	377.72	6.53	-57.15
COC1=CC(C)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C	REAL300017144982	0	42	-1.0	-63.24	336.93	6.35	-56.89
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017144983	0	36	-1.0	-64.04	308.64	5.79	-58.25
CCOC(=O)CCCS(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144984	0	40	-1.0	-69.46	332.78	5.74	-63.72
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017144985	0	35	-1.0	-46.21	294.26	6.35	-39.86
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017144986	0	34	-1.0	-74.06	312.62	7.63	-66.43
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144987	0	37	-1.0	-44.50	291.69	6.54	-37.96
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017144988	0	34	-1.0	-40.21	303.48	5.80	-34.41
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Br)C=CS1	REAL300017144989	0	29	-1.0	-61.82	280.03	5.04	-56.78
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017144990	0	36	-1.0	-56.51	303.48	5.71	-50.80
CC1=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C2=CC=CN=C2C=C1	REAL300017144991	0	40	-1.0	-61.10	310.78	6.19	-54.91
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017144992	0	34	-1.0	-62.73	305.59	4.89	-57.84
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017144993	0	40	-1.0	-46.87	329.85	3.96	-42.91
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017144994	0	31	-1.0	-42.65	289.79	3.81	-38.84
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017144995	0	34	-1.0	-40.58	298.30	5.45	-35.13
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017144996	0	34	-1.0	-54.52	311.86	6.48	-48.04
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017144997	0	41	-1.0	-56.58	347.43	3.55	-53.03
CCN1C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017144998	0	37	-1.0	-45.95	308.79	5.13	-40.82
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017144999	0	34	-1.0	-78.94	304.88	6.71	-72.23
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017145000	0	34	-1.0	-52.48	302.05	6.11	-46.37
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017145122	0	35	-1.0	-67.36	301.70	6.31	-61.05
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017145123	0	35	-1.0	-54.83	323.21	6.91	-47.92
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017145124	0	35	-1.0	-42.46	308.81	5.78	-36.68
CC1=CC(Br)=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145125	0	35	-1.0	-57.01	310.19	6.65	-50.36
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145126	0	43	-1.0	-75.50	344.51	3.84	-71.66
CSC1=CC=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145127	0	36	-1.0	-51.75	295.69	5.51	-46.24
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145128	0	43	-1.0	-71.55	345.50	5.27	-66.28
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017145129	0	44	-1.0	-50.11	348.71	4.20	-45.91
COC1=C(F)C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017145130	0	38	-1.0	-52.34	330.89	6.20	-46.14
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017145131	0	42	-1.0	-54.62	358.17	4.72	-49.90
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017145132	0	43	-1.0	-68.25	366.30	7.18	-61.07
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(OC)=C1	REAL300017145133	0	42	-1.0	-48.06	346.17	5.30	-42.76
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145134	0	35	-1.0	-56.24	314.72	6.98	-49.26
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017145135	0	40	-1.0	-58.48	331.98	7.49	-50.99
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017145136	0	40	-1.0	-70.56	336.13	6.85	-63.71
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017145137	0	38	-1.0	-73.64	307.06	1.75	-71.89
CN1C(=O)N(C)C2=CC(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])=CC=C21	REAL300017145138	0	42	-1.0	-60.89	350.05	6.35	-54.54
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017145139	0	37	-1.0	-60.67	315.72	5.54	-55.13
COC1=CC(F)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(F)=C1	REAL300017145140	0	36	-1.0	-62.34	305.88	4.95	-57.39
CCOC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(C)=C1	REAL300017145141	0	42	-1.0	-49.17	326.62	5.46	-43.71
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145142	0	40	-1.0	-68.84	344.08	1.53	-67.31
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145143	0	41	-1.0	-72.96	342.67	7.20	-65.76
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017145144	0	36	-1.0	-51.47	301.94	4.92	-46.55
CSC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017145145	0	36	-1.0	-59.49	311.11	6.47	-53.02
CCCOC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017145146	0	44	-1.0	-56.95	365.54	7.75	-49.20
CCC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017145147	0	42	-1.0	-65.34	346.85	5.15	-60.19
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017145148	0	38	-1.0	-66.50	334.73	7.29	-59.21
CCN(CC1=CC=CC=C1)S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145149	0	43	-1.0	-63.34	343.21	7.04	-56.30
CCN1C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])N=C1C	REAL300017145150	0	38	-1.0	-63.96	314.78	5.23	-58.73
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017145151	0	31	-1.0	-41.79	285.15	3.63	-38.16
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017145152	0	38	-1.0	-52.12	307.02	4.48	-47.64
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017145153	0	37	-1.0	-51.46	296.24	4.87	-46.59
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017145154	0	44	-1.0	-62.61	364.45	7.46	-55.15
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017145155	0	32	-1.0	-45.33	276.22	4.84	-40.49
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017145156	0	32	-1.0	-46.34	291.38	5.40	-40.94
CC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C(F)(F)F	REAL300017145157	0	38	-1.0	-60.65	321.90	6.90	-53.75
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017145158	0	38	-1.0	-57.91	341.04	6.21	-51.70
CC1=NN(C)C2=NC=C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])C=C12	REAL300017145159	0	40	-1.0	-56.16	333.83	5.09	-51.07
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017145160	0	35	-1.0	-64.69	320.48	6.92	-57.77
CC1=NOC2=NC=C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])C=C12	REAL300017145161	0	36	-1.0	-57.88	307.32	2.31	-55.57
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017145162	0	41	-1.0	-62.50	349.16	8.24	-54.26
COCC1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145163	0	39	-1.0	-63.33	322.60	5.10	-58.23
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017145164	0	34	-1.0	-49.26	303.49	5.80	-43.46
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C(C(=O)OC)S1	REAL300017145165	0	41	-1.0	-52.30	355.20	5.53	-46.77
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145166	0	38	-1.0	-72.47	324.14	7.03	-65.44
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017145167	0	35	-1.0	-62.24	307.46	6.70	-55.54
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017145168	0	44	-1.0	-76.19	367.52	3.95	-72.24
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017145169	0	39	-1.0	-61.89	339.98	6.04	-55.85
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017145170	0	32	-1.0	-45.75	294.50	5.66	-40.09
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])=CN=C21	REAL300017145171	0	40	-1.0	-58.69	337.23	2.78	-55.91
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145172	0	37	-2.0	-120.06	306.98	5.81	-114.25
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017145173	0	34	-2.0	-116.56	312.15	6.41	-110.15
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017145174	0	41	-2.0	-101.23	352.34	4.51	-96.72
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145175	0	42	-2.0	-116.58	351.95	6.53	-110.05
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145176	0	41	-2.0	-117.55	342.92	5.99	-111.56
COC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1CC(=O)[O-]	REAL300017145177	0	41	-2.0	-112.82	346.34	6.05	-106.77
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017145178	0	40	-2.0	-106.91	332.20	7.43	-99.48
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145179	0	38	-2.0	-107.36	324.54	4.93	-102.43
COC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017145180	0	42	-2.0	-120.17	354.09	5.74	-114.43
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017145181	0	45	-2.0	-101.66	372.81	7.01	-94.65
CCOC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017145182	0	41	-2.0	-112.70	345.03	6.90	-105.80
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1	REAL300017145183	0	31	-2.0	-115.99	298.59	4.86	-111.13
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017145184	0	31	-2.0	-104.43	288.24	5.03	-99.40
CC1=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017145185	0	34	-2.0	-104.33	306.36	5.20	-99.13
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017145186	0	40	-2.0	-111.79	338.01	5.70	-106.09
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017145187	0	44	-2.0	-106.91	375.67	7.17	-99.74
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017145188	0	38	-2.0	-103.71	343.03	6.73	-96.98
CC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017145189	0	41	-2.0	-103.93	347.07	6.92	-97.01
CC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017145190	0	47	-2.0	-105.39	389.52	7.85	-97.54
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017145191	0	34	-2.0	-109.93	323.54	6.78	-103.15
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017145192	0	34	-2.0	-112.03	316.05	6.08	-105.95
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1	REAL300017145193	0	31	-2.0	-100.86	308.59	5.75	-95.11
CC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017145194	0	40	-2.0	-122.24	334.38	7.49	-114.75
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145195	0	37	-2.0	-110.53	303.57	5.78	-104.75
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017145196	0	34	-2.0	-101.19	317.16	6.53	-94.66
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017145197	0	34	-2.0	-100.15	302.28	6.00	-94.15
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017145198	0	34	-2.0	-102.88	301.53	5.61	-97.27
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017145199	0	34	-2.0	-104.36	300.40	5.97	-98.39
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145200	0	37	-2.0	-121.52	315.72	6.21	-115.31
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017145201	0	34	-2.0	-111.60	316.57	6.46	-105.14
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017145202	0	34	-2.0	-108.65	314.22	6.37	-102.28
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1F	REAL300017145203	0	37	-2.0	-120.15	318.76	5.96	-114.19
CCOC(=O)C1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC=C1F	REAL300017145204	0	41	-1.0	-58.86	348.63	6.97	-51.89
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017145205	0	40	-1.0	-74.56	334.94	6.09	-68.47
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017145206	0	32	-1.0	-46.83	279.59	5.11	-41.72
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145207	0	51	-1.0	-55.04	378.48	8.30	-46.74
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017145208	0	35	-1.0	-62.22	320.77	7.16	-55.06
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017145209	0	33	-1.0	-41.78	293.92	5.44	-36.34
CC(=O)NC1=CC(F)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1Cl	REAL300017145210	0	39	-1.0	-50.51	339.04	4.30	-46.21
CC1CC2=CC(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])=CC=C2O1	REAL300017145211	0	40	-1.0	-59.93	327.41	6.05	-53.88
COC1=CC(Cl)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1Cl	REAL300017145212	0	36	-1.0	-46.90	318.79	4.92	-41.98
CCC1=CC=CC(CC)=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145213	0	44	-1.0	-58.19	316.45	8.39	-49.80
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145214	0	44	-1.0	-69.19	360.68	4.38	-64.81
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CS1	REAL300017145215	0	35	-1.0	-64.44	315.43	5.09	-59.35
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145216	0	41	-1.0	-71.05	356.80	7.97	-63.08
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017145217	0	43	-1.0	-59.59	374.74	8.83	-50.76
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017145218	0	38	-1.0	-61.37	330.51	6.55	-54.82
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017145219	0	38	-1.0	-57.54	351.36	6.66	-50.88
COC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1C	REAL300017145220	0	41	-1.0	-59.25	326.60	6.47	-52.78
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017145221	0	34	-1.0	-52.11	316.94	6.66	-45.45
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145222	0	36	-1.0	-54.32	322.68	6.34	-47.98
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145223	0	44	-1.0	-53.36	342.11	5.28	-48.08
CCOC(=O)N1CCC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])CC1	REAL300017145224	0	46	-1.0	-70.57	357.40	5.22	-65.35
CC1=NC(C2=CC=C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])C=C2)=CO1	REAL300017145225	0	41	-1.0	-61.88	343.99	4.45	-57.43
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017145226	0	31	-1.0	-51.78	294.67	4.42	-47.36
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017145227	0	35	-1.0	-50.01	292.67	5.15	-44.86
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017145228	0	35	-1.0	-57.57	293.56	4.04	-53.53
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017145229	0	40	-1.0	-59.74	321.11	6.00	-53.74
COC1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145230	0	36	-1.0	-50.87	302.54	4.34	-46.53
COC(=O)C1=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C2=CC=CC=C2S1	REAL300017145231	0	41	-1.0	-51.34	339.24	7.27	-44.07
COC(=O)CC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017145232	0	41	-1.0	-66.40	344.58	6.84	-59.56
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017145233	0	39	-1.0	-64.53	308.14	7.11	-57.42
CC1=CC=C(N2C=C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])C=N2)C=C1	REAL300017145234	0	42	-1.0	-57.81	351.15	7.21	-50.60
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017145235	0	50	-1.0	-63.46	408.43	7.61	-55.85
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017145236	0	50	-1.0	-50.03	404.25	6.92	-43.11
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017145237	0	47	-1.0	-63.37	394.20	6.93	-56.44
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])S1	REAL300017145238	0	34	-1.0	-55.03	307.56	5.81	-49.22
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])C=C21	REAL300017145239	0	43	-1.0	-80.49	347.95	6.50	-73.99
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017145240	0	32	-1.0	-44.12	290.02	5.57	-38.55
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017145241	0	32	-1.0	-56.26	303.53	6.43	-49.83
COC1=CC(C)=CC(C)=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145242	0	42	-1.0	-65.50	326.62	6.91	-58.59
CC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC=C1C#N	REAL300017145243	0	36	-1.0	-56.91	307.41	6.26	-50.65
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1F	REAL300017145244	0	38	-1.0	-60.71	326.68	6.05	-54.66
COC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145245	0	36	-1.0	-51.38	308.89	5.19	-46.19
COC1=CC=C(C)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145246	0	39	-1.0	-62.99	317.13	5.61	-57.38
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017145247	0	33	-1.0	-54.03	307.93	6.27	-47.76
COC1=CC(C)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1Cl	REAL300017145248	0	39	-1.0	-60.07	333.20	6.16	-53.91
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])S1	REAL300017145249	0	38	-1.0	-56.94	345.69	6.30	-50.64
CC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1F	REAL300017145250	0	39	-1.0	-61.70	328.57	4.39	-57.31
COC1=CC(Cl)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1OC	REAL300017145251	0	40	-1.0	-48.75	331.68	4.25	-44.50
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017145252	0	36	-1.0	-59.11	312.93	5.01	-54.10
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017145253	0	35	-1.0	-52.84	311.82	6.42	-46.42
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C	REAL300017145254	0	43	-1.0	-62.54	358.78	2.46	-60.08
CCOC(=O)C1=CC2=CC(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])=CC=C2S1	REAL300017145255	0	44	-1.0	-59.05	384.89	8.48	-50.57
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(CC#N)=C1	REAL300017145256	0	36	-1.0	-67.88	309.67	6.54	-61.34
COC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(Br)=C1	REAL300017145257	0	36	-1.0	-45.92	304.72	4.43	-41.49
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017145258	0	37	-1.0	-67.61	327.17	1.03	-66.58
CC1=CC2=C(C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-])OCO2	REAL300017145259	0	38	-1.0	-59.96	313.44	4.97	-54.99
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145260	0	38	-1.0	-56.27	317.49	6.74	-49.53
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017145261	0	32	-1.0	-42.76	289.92	5.55	-37.21
CC1=CC(F)=CC(C)=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145262	0	38	-1.0	-56.44	288.63	6.69	-49.75
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017145263	0	32	-1.0	-45.67	292.00	5.65	-40.02
COC1=CC2=C(C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-])OCC(=O)N2	REAL300017145264	0	42	-1.0	-53.56	342.78	1.87	-51.69
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)S1	REAL300017145265	0	30	-1.0	-57.27	281.65	5.02	-52.25
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017145266	0	33	-1.0	-49.01	290.77	3.18	-45.83
COC1=CN=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145267	0	35	-1.0	-57.91	292.15	2.81	-55.10
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017145268	0	32	-1.0	-44.99	290.53	5.39	-39.60
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1OC	REAL300017145269	0	42	-1.0	-58.43	349.49	6.08	-52.35
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017145270	0	36	-1.0	-66.24	318.72	2.66	-63.58
CCOC1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145271	0	39	-1.0	-60.32	318.88	5.60	-54.72
CC1(C)CC2=CC=CC(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])=C2O1	REAL300017145272	0	43	-1.0	-53.85	343.28	6.12	-47.73
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017145273	0	36	-1.0	-58.08	324.15	6.54	-51.54
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017145274	0	34	-2.0	-115.88	313.93	6.00	-109.88
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145275	0	38	-2.0	-128.35	320.61	5.23	-123.12
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017145276	0	35	-2.0	-121.31	304.73	3.98	-117.33
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017145277	0	38	-2.0	-104.19	327.28	7.21	-96.98
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017145278	0	34	-2.0	-120.05	303.63	5.67	-114.38
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017145279	0	40	-2.0	-104.36	339.65	7.54	-96.82
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017145280	0	34	-2.0	-118.38	298.47	5.32	-113.06
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017145281	0	37	-2.0	-107.60	318.25	6.73	-100.87
COC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017145282	0	38	-2.0	-112.25	323.17	6.00	-106.25
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017145283	0	38	-2.0	-103.98	330.45	6.30	-97.68
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017145284	0	38	-2.0	-105.31	333.22	6.27	-99.04
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017145285	0	34	-2.0	-102.26	298.44	5.34	-96.92
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017145286	0	34	-2.0	-101.54	308.32	6.31	-95.23
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145287	0	37	-2.0	-108.67	318.05	5.96	-102.71
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017145288	0	42	-2.0	-103.89	359.67	7.34	-96.55
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017145289	0	34	-2.0	-108.98	304.16	5.43	-103.55
CC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017145290	0	40	-2.0	-108.36	328.74	7.00	-101.36
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017145291	0	36	-2.0	-96.21	324.13	6.60	-89.61
COC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017145292	0	38	-2.0	-107.79	328.89	5.68	-102.11
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017145293	0	34	-2.0	-100.79	312.06	6.41	-94.38
CC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017145294	0	37	-2.0	-106.14	320.64	6.58	-99.56
CC1=CC(F)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017145295	0	37	-2.0	-120.27	317.93	5.96	-114.31
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1Cl	REAL300017145296	0	37	-2.0	-121.69	320.26	6.18	-115.51
CC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017145297	0	37	-2.0	-104.40	327.04	6.89	-97.51
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145298	0	37	-2.0	-101.19	314.83	6.15	-95.04
COC1=CC(Cl)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017145299	0	38	-2.0	-126.36	328.72	5.68	-120.68
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017145300	0	38	-2.0	-103.44	336.36	5.70	-97.74
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017145301	0	36	-2.0	-109.05	319.69	7.58	-101.47
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017145302	0	31	-2.0	-105.92	289.74	5.13	-100.79
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017145303	0	37	-2.0	-119.84	318.00	6.69	-113.15
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017145304	0	36	-2.0	-122.27	322.41	7.02	-115.25
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(C)=C1CC(=O)[O-]	REAL300017145305	0	46	-2.0	-105.59	352.96	8.03	-97.56
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017145306	0	36	-2.0	-109.14	308.45	6.99	-102.15
CC(C)(C)C1=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C(C(=O)[O-])S1	REAL300017145307	0	43	-2.0	-119.98	345.82	7.32	-112.66
CC1=C(Cl)C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017145308	0	37	-2.0	-101.21	325.68	6.89	-94.32
CC1=C(F)C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017145309	0	37	-2.0	-100.24	316.98	6.50	-93.74
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017145310	0	40	-2.0	-112.26	336.79	8.05	-104.21
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017145311	0	33	-1.0	-43.57	292.61	5.19	-38.38
CC1=CC=C(C#N)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145312	0	36	-1.0	-60.70	308.17	6.70	-54.00
COC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C(=O)N(C)C	REAL300017145313	0	46	-1.0	-63.47	369.61	5.12	-58.35
CC1CC2=CC(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])=CC(Cl)=C2O1	REAL300017145314	0	40	-1.0	-56.69	341.23	6.51	-50.18
CC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017145315	0	37	-1.0	-54.27	314.37	6.67	-47.60
CC1=CC=C(Br)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145316	0	35	-1.0	-47.53	296.67	5.81	-41.72
COC(=O)C1=COC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145317	0	35	-1.0	-59.63	311.66	4.31	-55.32
COC1=CC=CC=C1N1C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=N1	REAL300017145318	0	43	-1.0	-61.11	356.80	6.18	-54.93
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017145319	0	34	-1.0	-58.47	302.47	4.93	-53.54
CC(=O)N(C)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017145320	0	42	-1.0	-69.87	336.59	5.63	-64.24
COC1=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])SC=C1	REAL300017145321	0	33	-1.0	-68.72	289.87	3.77	-64.95
CC(=O)NC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC=C1C	REAL300017145322	0	42	-1.0	-68.80	342.39	5.15	-63.65
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CCCC(F)(F)F	REAL300017145323	0	34	-1.0	-66.22	297.45	5.23	-60.99
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017145324	0	37	-1.0	-64.78	317.25	5.60	-59.18
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017145325	0	38	-1.0	-61.90	312.51	3.55	-58.35
CN1CCCC2=CC=C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])C=C21	REAL300017145326	0	44	-1.0	-62.65	342.01	5.94	-56.71
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017145327	0	34	-1.0	-53.95	305.95	4.76	-49.19
CC1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145328	0	35	-1.0	-47.74	294.61	5.73	-42.01
COC1=CC=CC(OC)=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145329	0	40	-1.0	-69.38	320.97	5.86	-63.52
CC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CN=C1Cl	REAL300017145330	0	34	-1.0	-56.07	298.17	4.55	-51.52
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017145331	0	38	-1.0	-60.24	318.72	4.43	-55.81
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017145332	0	31	-1.0	-53.36	289.41	5.21	-48.15
CC(C)(C)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])S1	REAL300017145333	0	41	-1.0	-60.40	342.29	7.11	-53.29
CC1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1C#N	REAL300017145334	0	36	-1.0	-47.13	296.40	5.28	-41.85
COC1=CC(OC)=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145335	0	40	-1.0	-62.70	329.90	4.05	-58.65
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017145336	0	33	-1.0	-46.68	293.95	5.43	-41.25
CN1C=NC2=CC(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])=CC=C21	REAL300017145337	0	38	-1.0	-69.02	315.65	6.71	-62.31
CC1=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017145338	0	40	-1.0	-72.26	315.88	7.50	-64.76
CCC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1CC	REAL300017145339	0	44	-1.0	-61.12	344.47	7.93	-53.19
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145340	0	40	-1.0	-54.64	310.52	7.27	-47.37
CC1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1Cl	REAL300017145341	0	35	-1.0	-47.99	291.79	5.64	-42.35
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C(C)O1	REAL300017145342	0	38	-1.0	-54.08	320.66	4.16	-49.92
CC1=C(C)SC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145343	0	35	-1.0	-60.65	301.64	5.83	-54.82
CC1=CC=CC(F)=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145344	0	35	-1.0	-66.57	282.79	6.14	-60.43
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CN=C1N	REAL300017145345	0	33	-1.0	-55.90	287.81	3.52	-52.38
CCC1=NC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])S1	REAL300017145346	0	34	-1.0	-47.52	292.95	3.21	-44.31
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017145347	0	38	-1.0	-75.30	323.12	6.87	-68.43
COC(=O)C1=NSC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145348	0	34	-1.0	-45.68	292.61	3.17	-42.51
COC(=O)C1=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])SC=N1	REAL300017145349	0	34	-1.0	-72.04	304.86	3.68	-68.36
CC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC(C)=C1F	REAL300017145350	0	38	-1.0	-57.40	317.64	6.78	-50.62
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017145351	0	40	-1.0	-67.45	327.06	3.83	-63.62
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017145352	0	43	-1.0	-60.19	330.88	3.38	-56.81
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CN1C	REAL300017145353	0	39	-1.0	-67.40	330.44	5.57	-61.83
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017145354	0	31	-1.0	-54.57	279.34	4.03	-50.54
CC1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1F	REAL300017145355	0	35	-1.0	-48.84	290.16	5.42	-43.42
CC(C)C(=O)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017145356	0	43	-1.0	-59.24	353.50	7.28	-51.96
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017145357	0	35	-1.0	-64.16	315.92	6.80	-57.36
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017145358	0	35	-1.0	-63.51	316.48	6.82	-56.69
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017145359	0	32	-1.0	-65.49	281.42	6.01	-59.48
CC1=CC(F)=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145360	0	35	-1.0	-56.95	295.30	6.11	-50.84
COC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CN=C1Cl	REAL300017145361	0	35	-1.0	-54.86	308.38	3.30	-51.56
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL300017145362	0	36	-1.0	-65.67	320.04	6.67	-59.00
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=N1	REAL300017145363	0	37	-1.0	-55.92	321.17	4.27	-51.65
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017145364	0	31	-1.0	-59.20	282.28	4.38	-54.82
COCC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017145365	0	39	-1.0	-61.04	322.69	5.12	-55.92
COC1=CC(C#N)=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145366	0	37	-1.0	-45.22	312.24	5.04	-40.18
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145367	0	38	-1.0	-57.27	338.97	6.53	-50.74
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017145368	0	35	-1.0	-47.40	304.72	2.56	-44.84
CCOC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=N1	REAL300017145369	0	38	-1.0	-43.53	311.48	2.32	-41.21
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300017145370	0	41	-1.0	-73.77	352.65	3.61	-70.16
CC(=O)NC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC=C1F	REAL300017145371	0	39	-1.0	-69.98	329.12	4.37	-65.61
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])C=C21	REAL300017145372	0	46	-1.0	-79.50	360.44	7.03	-72.47
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017145373	0	35	-1.0	-50.00	292.54	3.51	-46.49
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145374	0	38	-1.0	-45.43	314.37	6.25	-39.18
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145375	0	42	-1.0	-65.03	352.97	2.19	-62.84
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])C=C2CC1	REAL300017145376	0	49	-1.0	-66.66	380.59	7.35	-59.31
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C(F)(F)F	REAL300017145377	0	41	-1.0	-55.52	352.38	6.84	-48.68
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145378	0	41	-1.0	-48.60	333.43	6.96	-41.64
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017145379	0	35	-1.0	-50.14	298.81	5.98	-44.16
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017145380	0	35	-1.0	-63.32	315.84	7.31	-56.01
COCCNC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145381	0	46	-1.0	-65.75	379.06	3.57	-62.18
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145382	0	45	-1.0	-59.49	368.68	6.27	-53.22
CCOC(=O)C1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC=C1C	REAL300017145383	0	44	-1.0	-57.79	360.15	7.47	-50.32
CCOC(=O)CC1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145384	0	44	-1.0	-67.09	366.35	7.73	-59.36
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1OC	REAL300017145385	0	43	-1.0	-60.65	362.37	5.38	-55.27
CCOC(=O)C1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C(F)C=C1C	REAL300017145386	0	44	-1.0	-48.57	362.99	6.90	-41.67
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017145387	0	38	-1.0	-63.42	334.25	7.58	-55.84
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145388	0	41	-1.0	-53.66	346.66	6.33	-47.33
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017145389	0	42	-1.0	-64.26	341.72	8.80	-55.46
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017145390	0	46	-1.0	-60.58	386.58	3.15	-57.43
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC=C1Br	REAL300017145391	0	35	-1.0	-61.88	310.69	6.82	-55.06
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CN1C	REAL300017145392	0	44	-1.0	-64.80	371.27	6.67	-58.13
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017145393	0	36	-1.0	-64.30	315.09	6.23	-58.07
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017145394	0	35	-1.0	-58.92	301.79	6.32	-52.60
CC1=NC(Cl)=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145395	0	34	-1.0	-59.44	299.66	4.91	-54.53
CC1=NC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C(Br)N1C	REAL300017145396	0	35	-1.0	-66.64	312.35	5.14	-61.50
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017145397	0	33	-1.0	-52.10	290.92	4.19	-47.91
COC(=O)C(C)(C)CS(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145398	0	40	-1.0	-58.27	319.13	5.42	-52.85
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145399	0	45	-1.0	-66.08	360.36	6.22	-59.86
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(F)=C1	REAL300017145400	0	38	-1.0	-44.90	324.77	5.43	-39.47
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145401	0	43	-1.0	-54.36	361.80	4.20	-50.16
CC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C(=O)OC(C)C	REAL300017145402	0	47	-1.0	-58.04	380.40	8.20	-49.84
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017145403	0	44	-1.0	-62.70	371.11	4.58	-58.12
COC(=O)C1(CS(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])CCCC1	REAL300017145404	0	44	-1.0	-59.65	335.52	6.64	-53.01
COCC1=CC(Cl)=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145405	0	39	-1.0	-60.68	342.42	5.66	-55.02
CC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC=C1C(F)(F)F	REAL300017145406	0	38	-1.0	-55.70	321.86	6.88	-48.82
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017145407	0	43	-1.0	-57.30	372.91	8.73	-48.57
COC(=O)CC1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145408	0	41	-1.0	-67.38	344.49	6.81	-60.57
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC12CCC(CC1)C2	REAL300017145409	0	42	-1.0	-66.04	321.02	6.92	-59.12
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=CC=C1Br	REAL300017145410	0	38	-1.0	-62.69	334.72	7.56	-55.13
COC(=O)C1(CS(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])CCC1	REAL300017145411	0	41	-1.0	-72.15	330.87	5.96	-66.19
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017145412	0	32	-1.0	-56.45	301.87	5.67	-50.78
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145413	0	45	-1.0	-60.50	377.25	5.74	-54.76
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145414	0	48	-1.0	-60.04	399.12	6.66	-53.38
COC(=O)C1(CS(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])CCCCC1	REAL300017145415	0	47	-1.0	-67.21	347.68	7.83	-59.38
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145416	0	40	-1.0	-65.62	336.50	6.29	-59.33
CN1C=C([N+](=O)[O-])C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=N1	REAL300017145417	0	34	-1.0	-67.72	295.64	4.28	-63.44
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CNC2=CC=CC=C12	REAL300017145418	0	36	-1.0	-62.64	301.77	5.36	-57.28
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-])=C2	REAL300017145419	0	45	-1.0	-62.53	367.23	9.21	-53.32
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017145420	0	35	-1.0	-65.06	327.86	7.31	-57.75
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017145421	0	35	-1.0	-66.00	318.74	6.90	-59.10
COC1=CC=C(Br)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1F	REAL300017145422	0	36	-1.0	-63.76	313.84	5.33	-58.43
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145423	0	42	-1.0	-62.31	342.96	7.77	-54.54
CC(C)(CCS(=O)(=O)N1CCC[C@]1(C)C(=O)[O-])C1CC1	REAL300017145424	0	44	-1.0	-62.40	334.47	6.97	-55.43
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017145425	0	36	-1.0	-60.78	318.88	7.19	-53.59
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CCCC1=CC=CC=C1	REAL300017145426	0	41	-1.0	-64.32	336.87	7.81	-56.51
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017145427	0	34	-2.0	-108.45	309.15	5.41	-103.04
CC1=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C(C(N)=O)O1	REAL300017145428	0	36	-1.0	-57.37	302.29	0.26	-57.11
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1OC	REAL300017145429	0	45	-2.0	-115.94	375.03	6.77	-109.17
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145430	0	38	-2.0	-109.97	319.87	5.21	-104.76
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017145431	0	34	-2.0	-107.33	296.53	5.29	-102.04
CCCC1=CC=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145432	0	41	-1.0	-64.47	325.33	7.91	-56.56
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017145433	0	41	-1.0	-66.13	334.57	6.30	-59.83
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC=C1C(F)F	REAL300017145434	0	32	-1.0	-71.51	289.31	5.58	-65.93
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017145435	0	38	-1.0	-64.07	323.93	7.14	-56.93
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145436	0	48	-1.0	-57.71	380.54	8.06	-49.65
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017145437	0	37	-1.0	-50.66	296.40	4.90	-45.76
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])=CC=C21	REAL300017145438	0	52	-1.0	-70.75	393.95	7.80	-62.95
COC(=O)C1=CN(C)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145439	0	39	-1.0	-65.99	328.03	5.58	-60.41
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1	REAL300017145440	0	46	-1.0	-60.41	362.98	5.45	-54.96
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017145441	0	47	-1.0	-72.33	378.13	8.01	-64.32
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])C=C21	REAL300017145442	0	46	-1.0	-80.51	368.26	7.32	-73.19
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017145443	0	39	-1.0	-60.18	319.10	5.09	-55.09
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=NN1C1CCC1	REAL300017145444	0	39	-1.0	-49.97	314.72	4.61	-45.36
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017145445	0	42	-1.0	-54.74	332.52	5.89	-48.85
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017145446	0	36	-3.0	-179.75	327.75	6.56	-173.19
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145447	0	38	-2.0	-107.45	318.64	4.73	-102.72
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017145448	0	34	-3.0	-207.46	298.49	4.01	-203.45
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017145448	1	35	-2.0	-124.56	299.27	3.39	-121.17
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017145449	0	33	-2.0	-111.00	292.13	4.76	-106.24
CC1=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(C(=O)[O-])=NN1	REAL300017145450	0	34	-2.0	-145.94	278.12	3.05	-142.89
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145451	0	37	-2.0	-105.37	320.30	6.91	-98.46
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017145452	0	31	-2.0	-112.36	292.29	4.21	-108.15
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017145453	0	38	-1.0	-50.36	329.76	5.54	-44.82
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017145454	0	38	-1.0	-62.16	318.00	2.60	-59.56
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Br)C=CO1	REAL300017145455	0	29	-1.0	-46.99	268.45	4.19	-42.80
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C2CCCCN12	REAL300017145456	0	39	-1.0	-56.28	308.53	4.67	-51.61
COC1=C(F)C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1F	REAL300017145457	0	36	-1.0	-54.48	316.49	4.98	-49.50
COC1=CC(F)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1F	REAL300017145458	0	36	-1.0	-47.94	305.82	4.15	-43.79
CCCCCOC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C(C)C	REAL300017145459	0	57	-1.0	-58.40	441.90	9.97	-48.43
COC1=CC(C(C)C)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C	REAL300017145460	0	48	-1.0	-65.32	375.53	7.59	-57.73
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145461	0	42	-1.0	-64.47	342.50	7.11	-57.36
CCOCCOC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C(C)C	REAL300017145462	0	55	-1.0	-61.93	432.83	7.84	-54.09
CC1=CSC(C)=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145463	0	35	-1.0	-44.32	283.03	5.33	-38.99
CC1CC2=CC=CC(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])=C2O1	REAL300017145464	0	40	-1.0	-52.73	323.41	5.47	-47.26
CC(C)(C)C1=NC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])S1	REAL300017145465	0	40	-1.0	-48.52	331.60	4.29	-44.23
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1	REAL300017145466	0	40	-1.0	-62.68	335.86	7.60	-55.08
COC1=C(F)C=CC(F)=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145467	0	36	-1.0	-60.76	303.59	6.03	-54.73
CC1=C(Br)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C(C)S1	REAL300017145468	0	35	-1.0	-55.16	303.00	6.41	-48.75
CC1=CC(Cl)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(Br)=C1	REAL300017145469	0	35	-1.0	-60.38	308.90	7.12	-53.26
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])C=C21	REAL300017145470	0	49	-1.0	-71.16	376.10	7.41	-63.75
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017145471	0	38	-1.0	-63.07	317.56	5.80	-57.27
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])C=C21	REAL300017145472	0	46	-1.0	-60.16	364.56	6.84	-53.32
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC=C1Cl	REAL300017145473	0	29	-1.0	-44.04	266.67	4.06	-39.98
CN1N=C(Br)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145474	0	32	-1.0	-52.79	290.01	3.61	-49.18
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017145475	0	34	-1.0	-54.81	301.69	4.57	-50.24
CC1=NN2C=CC=NC2=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145476	0	37	-1.0	-55.31	301.90	4.25	-51.06
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1	REAL300017145477	0	41	-1.0	-60.18	312.67	5.30	-54.88
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017145478	0	36	-1.0	-46.68	321.10	5.28	-41.40
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=NON=C2C=C1	REAL300017145479	0	33	-1.0	-52.39	282.11	4.16	-48.23
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017145480	0	35	-1.0	-61.61	307.89	6.88	-54.73
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017145481	0	36	-1.0	-48.05	321.28	5.29	-42.76
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017145482	0	35	-1.0	-71.92	315.25	5.17	-66.75
CN1N=C(C2CC2)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145483	0	39	-1.0	-55.36	319.92	5.21	-50.15
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(C)=C1F	REAL300017145484	0	41	-1.0	-58.96	315.13	6.97	-51.99
COC1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1OC	REAL300017145485	0	40	-1.0	-50.88	321.16	4.68	-46.20
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017145486	0	41	-1.0	-65.13	335.81	2.60	-62.53
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)C(C#N)=C1	REAL300017145487	0	33	-1.0	-54.00	307.95	6.26	-47.74
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=COC2=CC=CC=C12	REAL300017145488	0	35	-1.0	-50.56	296.51	5.12	-45.44
COC1=CC=C(F)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1OC	REAL300017145489	0	40	-1.0	-64.19	326.60	5.69	-58.50
COC(=O)C1=C(Br)OC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145490	0	35	-1.0	-42.83	321.64	4.14	-38.69
CN1C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(C2CCCC2)=N1	REAL300017145491	0	45	-1.0	-59.45	350.55	6.12	-53.33
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(C#N)SC2=CC=CC=C21	REAL300017145492	0	36	-1.0	-66.18	315.55	7.07	-59.11
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1	REAL300017145493	0	38	-2.0	-103.56	339.67	6.48	-97.08
CN1C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(C2CC2)=N1	REAL300017145494	0	39	-1.0	-58.81	322.01	5.19	-53.62
C[C@]1(C(=O)[O-])CCCN1C(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017145495	0	34	-1.0	-58.95	305.49	9.44	-49.51
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017145496	0	36	-1.0	-62.21	310.16	5.04	-57.17
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017145497	0	36	-1.0	-47.77	321.31	5.31	-42.46
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017145498	0	35	-1.0	-64.30	294.64	4.56	-59.74
CN1N=NC2=C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])C=CC=C21	REAL300017145499	0	37	-1.0	-54.08	310.98	3.27	-50.81
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017145500	0	32	-2.0	-103.02	302.87	4.45	-98.57
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1Br	REAL300017145501	0	38	-1.0	-60.18	326.88	7.50	-52.68
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCCC(C)(C)C1	REAL300017145502	0	43	-1.0	-61.02	321.46	5.68	-55.34
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017145503	0	38	-1.0	-56.17	338.97	6.60	-49.57
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017145504	0	35	-1.0	-49.74	296.05	4.98	-44.76
CN1C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(C2CCC2)=N1	REAL300017145505	0	42	-1.0	-59.09	339.06	5.78	-53.31
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145506	0	50	-1.0	-65.61	386.21	9.49	-56.12
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017145507	0	38	-1.0	-60.57	338.61	7.25	-53.32
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)SC=C1	REAL300017145508	0	29	-1.0	-44.94	267.52	4.13	-40.81
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017145509	0	42	-1.0	-43.79	337.05	5.26	-38.53
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017145510	0	36	-1.0	-62.39	303.69	6.58	-55.81
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017145511	0	43	-1.0	-64.38	366.29	8.52	-55.86
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017145512	0	45	-1.0	-68.36	360.73	3.85	-64.51
COC1=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017145513	0	41	-1.0	-77.55	332.11	7.09	-70.46
CCCC1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145514	0	41	-1.0	-60.60	331.93	7.59	-53.01
COC(=O)C1=NN(C)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145515	0	38	-1.0	-53.91	321.47	3.12	-50.79
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC=C1C#N	REAL300017145516	0	33	-1.0	-45.57	283.79	4.84	-40.73
CN1N=C2CCCC2=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145517	0	39	-1.0	-58.15	310.29	4.77	-53.38
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017145518	0	36	-1.0	-53.01	327.38	6.79	-46.22
COC(=O)C1=CC2=CC=C(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])C=C2C=C1	REAL300017145519	0	44	-1.0	-59.91	367.97	8.28	-51.63
CC(C)(C)N1N=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145520	0	41	-1.0	-56.28	311.16	5.09	-51.19
CC(C)(C)N1C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=N1	REAL300017145521	0	41	-1.0	-57.89	333.67	5.13	-52.76
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CNN=C1C1CCC1	REAL300017145522	0	39	-1.0	-58.23	313.01	4.38	-53.85
CC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CN=C1C(F)(F)F	REAL300017145523	0	37	-1.0	-52.68	318.47	5.20	-47.48
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017145524	0	35	-1.0	-54.56	312.90	6.46	-48.10
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(CF)C=C1	REAL300017145525	0	35	-1.0	-61.15	295.60	6.21	-54.94
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017145526	0	32	-1.0	-66.41	295.53	5.77	-60.64
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017145527	0	32	-1.0	-57.53	299.81	5.50	-52.03
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCC(F)(F)CC1	REAL300017145528	0	37	-1.0	-58.59	296.53	4.58	-54.01
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017145529	0	35	-1.0	-52.81	319.40	6.78	-46.03
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017145530	0	35	-1.0	-73.77	293.97	6.71	-67.06
CCCC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145531	0	43	-1.0	-65.45	352.09	7.41	-58.04
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017145532	0	43	-1.0	-62.92	338.48	8.51	-54.41
CC1(C)OC(=O)C2=CC(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])=CC=C21	REAL300017145533	0	42	-1.0	-69.52	347.63	7.05	-62.47
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017145534	0	38	-1.0	-58.18	333.18	6.50	-51.68
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CC2=CC=CC=C2C1	REAL300017145535	0	38	-1.0	-59.38	311.87	5.88	-53.50
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F	REAL300017145536	0	37	-1.0	-50.39	322.66	5.35	-45.04
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017145537	0	42	-1.0	-56.89	363.82	6.16	-50.73
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017145538	0	41	-1.0	-66.57	343.91	5.47	-61.10
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017145539	0	32	-1.0	-47.39	286.65	5.01	-42.38
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C2CC2)=C1	REAL300017145540	0	39	-1.0	-61.53	316.76	7.47	-54.06
COC1=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=CS1	REAL300017145541	0	33	-1.0	-50.30	287.87	3.32	-46.98
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017145542	0	35	-1.0	-63.24	305.51	6.87	-56.37
COC(=O)C1=C(C)SC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145543	0	38	-1.0	-56.74	335.41	5.83	-50.91
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017145544	0	39	-1.0	-48.14	319.31	6.89	-41.25
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017145545	0	42	-1.0	-55.83	333.55	6.04	-49.79
CCC(C)N1N=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145546	0	41	-1.0	-55.82	329.13	5.35	-50.47
CNC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017145547	0	41	-1.0	-63.80	338.32	2.92	-60.88
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(S(C)(=O)=O)=CS1	REAL300017145548	0	35	-1.0	-49.67	316.81	1.24	-48.43
CN(C1CCCCCC1)S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145549	0	46	-1.0	-61.48	332.38	6.10	-55.38
COC1=CC(F)=C(F)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145550	0	36	-1.0	-48.66	304.92	4.80	-43.86
CN1C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(C2CCOCC2)=N1	REAL300017145551	0	46	-1.0	-59.38	361.55	4.44	-54.94
CC(F)(F)C1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145552	0	38	-1.0	-61.28	320.60	6.88	-54.40
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017145553	0	36	-1.0	-59.50	306.78	4.96	-54.54
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017145554	0	47	-1.0	-59.79	360.49	7.90	-51.89
COC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])S1	REAL300017145555	0	33	-1.0	-58.76	293.18	3.93	-54.83
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C2=NC=CC=C12	REAL300017145556	0	43	-1.0	-71.88	333.29	8.04	-63.84
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017145557	0	40	-1.0	-60.72	322.50	5.42	-55.30
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(CCF)N=C1	REAL300017145558	0	35	-1.0	-60.05	301.92	4.12	-55.93
CCOCC1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145559	0	42	-1.0	-61.95	344.41	6.06	-55.89
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017145560	0	34	-2.0	-106.09	301.24	5.33	-100.76
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1	REAL300017145561	0	34	-2.0	-110.52	306.68	6.02	-104.50
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145562	0	42	-1.0	-56.50	346.54	6.57	-49.93
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017145563	0	45	-1.0	-59.44	355.64	6.37	-53.07
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017145564	0	43	-1.0	-58.14	356.28	8.23	-49.91
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1CF	REAL300017145565	0	35	-1.0	-68.25	292.44	6.47	-61.78
CC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC(C)=C1Br	REAL300017145566	0	38	-1.0	-57.80	328.32	7.19	-50.61
CCN1N=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1Cl	REAL300017145567	0	35	-1.0	-48.22	305.66	3.57	-44.65
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017145568	0	36	-1.0	-60.63	322.90	7.28	-53.35
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-])=C2	REAL300017145569	0	38	-1.0	-57.52	354.29	6.70	-50.82
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017145570	0	32	-1.0	-59.16	297.44	6.26	-52.90
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017145571	0	34	-1.0	-41.54	304.70	3.92	-37.62
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017145572	0	37	-1.0	-68.81	321.21	6.41	-62.40
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017145573	0	37	-1.0	-49.73	313.30	5.42	-44.31
CC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C2=CC=CC=C12	REAL300017145574	0	41	-1.0	-54.70	318.84	7.31	-47.39
COC1=CC=C(Br)C(F)=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145575	0	36	-1.0	-67.63	319.44	6.37	-61.26
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017145576	0	39	-1.0	-62.00	328.85	5.83	-56.17
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])=CC=C21	REAL300017145577	0	46	-1.0	-61.04	374.46	6.92	-54.12
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017145578	0	32	-1.0	-40.82	292.19	5.33	-35.49
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])O1	REAL300017145579	0	38	-1.0	-66.64	335.60	1.88	-64.76
CN1C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300017145580	0	42	-1.0	-71.75	352.78	6.85	-64.90
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017145581	0	38	-1.0	-47.84	338.30	2.46	-45.38
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C=CC1=CC=C(F)C=C1	REAL300017145582	0	36	-1.0	-43.74	304.41	6.13	-37.61
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017145583	0	36	-1.0	-60.58	325.87	7.39	-53.19
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017145584	0	36	-1.0	-43.66	319.28	6.69	-36.97
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017145585	0	36	-1.0	-46.30	306.68	6.06	-40.24
COC(=O)C1CCCCN1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145586	0	43	-1.0	-49.49	321.17	5.37	-44.12
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C	REAL300017145587	0	54	-1.0	-61.54	397.03	9.55	-51.99
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1	REAL300017145588	0	35	-1.0	-61.51	312.91	6.18	-55.33
COC1=CC=C(C=C(C)S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017145589	0	43	-1.0	-49.10	343.88	5.85	-43.25
COC(=O)C=CC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017145590	0	42	-1.0	-62.15	354.03	7.26	-54.89
CCOC(=O)C1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=NN1	REAL300017145591	0	38	-1.0	-59.45	328.89	3.54	-55.91
CCOC(=O)C1=N[N-]C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145591	1	37	-2.0	-106.67	326.05	3.14	-103.53
CCOC(=O)C1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=N[N-]1	REAL300017145591	1	37	-2.0	-106.71	326.15	3.14	-103.57
COC1=CSC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1OC	REAL300017145592	0	37	-1.0	-64.35	323.16	3.45	-60.90
CC1(C)[C@@H]2CC[C@@]1(C)CN(C(=O)N1CCC[C@]1(C)C(=O)[O-])C2	REAL300017145593	0	49	-1.0	-64.97	334.95	9.10	-55.87
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL300017145594	0	44	-1.0	-61.02	329.27	5.89	-55.13
CN(CCC1=CC=CC=C1)S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145595	0	43	-1.0	-60.46	343.67	7.09	-53.37
C[C@]1(C(=O)[O-])CCCN1C(=O)N(C1=CC=CC=C1)C1=CC=CC=C1	REAL300017145596	0	43	-1.0	-64.75	330.54	11.12	-53.63
C[C@]1(C(=O)[O-])CCCN1C(=O)N1CCC(CC2=CC=CC=C2)CC1	REAL300017145597	0	49	-1.0	-61.90	363.68	10.62	-51.28
CC(C)(C)OC(=O)N1CCN(C(=O)N2CCC[C@]2(C)C(=O)[O-])CC1	REAL300017145598	0	50	-1.0	-59.47	368.40	7.12	-52.35
CN(C(=O)N1CCC[C@]1(C)C(=O)[O-])C1CCS(=O)(=O)C1	REAL300017145599	0	39	-1.0	-69.87	303.76	3.39	-66.48
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145600	0	51	-1.0	-65.96	380.50	8.58	-57.38
COC(=O)C1CN(C(=O)N2CCC[C@]2(C)C(=O)[O-])CCO1	REAL300017145601	0	40	-1.0	-60.94	312.04	5.86	-55.08
COC1=C(Br)C=CC(F)=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145602	0	36	-1.0	-60.30	317.79	6.59	-53.71
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017145603	0	36	-1.0	-59.23	316.95	6.48	-52.75
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017145604	0	36	-1.0	-62.02	311.45	4.96	-57.06
CN1N=C2C=CC=CC2=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145605	0	38	-1.0	-58.21	306.99	5.11	-53.10
CN1C=CC2=CC(S(=O)(=O)N3CCC[C@]3(C)C(=O)[O-])=CC=C21	REAL300017145606	0	39	-1.0	-63.55	321.17	7.14	-56.41
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017145607	0	35	-1.0	-71.24	303.77	6.79	-64.45
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017145608	0	41	-1.0	-58.34	346.34	5.85	-52.49
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017145609	0	29	-1.0	-52.89	294.48	5.58	-47.31
CN1N=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1Cl	REAL300017145610	0	32	-1.0	-48.12	283.70	2.69	-45.43
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145611	0	45	-1.0	-55.15	355.08	7.06	-48.09
CC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC2=C1N(C)C(=O)C2(C)C	REAL300017145612	0	49	-1.0	-59.92	385.87	7.27	-52.65
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017145613	0	35	-1.0	-57.84	323.69	6.74	-51.10
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017145614	0	37	-1.0	-58.77	318.92	6.01	-52.76
COC(=O)[C@@H]1CCCN1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145615	0	40	-1.0	-70.12	325.24	4.77	-65.35
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017145616	0	43	-1.0	-59.35	356.21	8.22	-51.13
CC(F)(F)C1=CC=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145617	0	38	-1.0	-76.20	310.89	7.23	-68.97
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017145618	0	37	-1.0	-63.77	322.42	3.97	-59.80
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017145619	0	33	-1.0	-46.48	307.19	3.73	-42.75
COCN1N=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145620	0	36	-1.0	-48.98	296.45	1.09	-47.89
CC1=CC(Cl)=NC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145621	0	34	-1.0	-57.11	299.35	4.93	-52.18
C=C(C)COC1=CC=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145622	0	43	-1.0	-60.60	351.20	7.00	-53.60
CCN1C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(C2CC2)=N1	REAL300017145623	0	42	-1.0	-60.62	342.18	6.08	-54.54
CC1=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C2=NSN=C2C=C1	REAL300017145624	0	36	-1.0	-68.70	299.04	4.80	-63.90
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017145625	0	38	-1.0	-58.36	329.94	8.14	-50.22
CC(=O)OC1CCN(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C1	REAL300017145626	0	40	-1.0	-61.55	328.85	4.61	-56.94
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017145627	0	42	-1.0	-58.50	358.33	9.29	-49.21
CCC1=CC(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=CC=C1Br	REAL300017145628	0	38	-1.0	-56.43	326.55	7.24	-49.19
CC1=NN(C2CCCC2)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145629	0	45	-1.0	-51.44	354.33	5.88	-45.56
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CS1	REAL300017145630	0	29	-1.0	-43.82	271.68	4.26	-39.56
COCCC1=CC=C(OC)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145631	0	46	-1.0	-53.82	368.86	5.16	-48.66
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017145632	0	38	-1.0	-50.37	318.69	7.30	-43.07
CN1N=C2CCOCC2=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145633	0	40	-1.0	-55.90	314.43	2.83	-53.07
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1C1CC1	REAL300017145634	0	39	-1.0	-63.64	303.97	7.23	-56.41
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCC(C)(C)CC1	REAL300017145635	0	43	-1.0	-59.82	319.50	5.36	-54.46
CC(=O)OCC1CCN(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])CC1	REAL300017145636	0	46	-1.0	-64.36	362.24	6.09	-58.27
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145637	0	46	-1.0	-73.59	380.63	5.78	-67.81
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017145638	0	42	-1.0	-61.59	323.14	2.59	-59.00
COC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(C)=N1	REAL300017145639	0	38	-1.0	-60.45	314.94	2.98	-57.47
COC1=NC=C(C)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145640	0	38	-1.0	-50.23	311.47	2.70	-47.53
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017145641	0	47	-1.0	-60.82	372.63	5.84	-54.98
COC1=NC=C(Cl)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145642	0	35	-1.0	-47.04	306.63	2.53	-44.51
COC1=NC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C	REAL300017145643	0	38	-1.0	-57.05	314.86	2.75	-54.30
CC(C)CN1C=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=N1	REAL300017145644	0	41	-1.0	-61.31	336.65	5.52	-55.79
CC1=NN(C(C)C)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145645	0	41	-1.0	-48.80	325.19	4.16	-44.64
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017145646	0	31	-1.0	-62.31	298.56	3.72	-58.59
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(C#N)C=CS1	REAL300017145647	0	30	-1.0	-61.31	278.52	4.82	-56.49
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017145648	0	36	-1.0	-58.10	335.60	7.71	-50.39
CC(C)N1N=CC=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145649	0	38	-1.0	-48.25	308.08	3.94	-44.31
COC(=O)C1=NC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1C	REAL300017145650	0	40	-1.0	-56.38	334.21	4.69	-51.69
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL300017145651	0	35	-1.0	-74.48	312.09	7.40	-67.08
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=NN1CC1CC1	REAL300017145652	0	39	-1.0	-55.74	317.76	5.60	-50.14
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017145653	0	39	-1.0	-60.23	327.25	6.62	-53.61
COC1=NOC(CS(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145654	0	35	-1.0	-63.17	301.78	1.82	-61.35
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCC2=CC=CN=C21	REAL300017145655	0	37	-1.0	-64.58	301.38	5.74	-58.84
CC1=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=NN1C(C)C	REAL300017145656	0	41	-1.0	-53.48	325.78	4.44	-49.04
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017145657	0	39	-1.0	-62.95	328.92	7.60	-55.35
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=CC(C(F)F)=C1	REAL300017145658	0	34	-1.0	-59.93	296.82	4.45	-55.48
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300017145659	0	46	-1.0	-59.61	376.47	8.93	-50.68
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017145660	0	39	-1.0	-62.52	330.30	7.61	-54.91
C[C@]1(C(=O)[O-])CCCN1C(=O)N1CCC(C(F)(F)F)CC1	REAL300017145661	0	39	-1.0	-63.11	302.82	7.67	-55.44
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CNC2=CC(Cl)=CC=C21	REAL300017145662	0	36	-1.0	-46.71	316.53	5.18	-41.53
C[C@]1(C(=O)[O-])CCCN1C(=O)N1CC=C(Br)CC1	REAL300017145663	0	34	-1.0	-59.04	278.97	6.84	-52.20
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017145664	0	35	-1.0	-54.38	304.26	5.71	-48.67
CN(C1CCS(=O)(=O)C1)S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145665	0	40	-1.0	-69.81	326.91	1.18	-68.63
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CC2CCC(C1)O2	REAL300017145666	0	39	-1.0	-58.70	298.43	3.41	-55.29
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCC(C#N)CC1	REAL300017145667	0	38	-1.0	-64.44	305.30	4.79	-59.65
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017145668	0	41	-2.0	-115.69	341.34	7.83	-107.86
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017145669	0	39	-1.0	-47.40	309.91	6.58	-40.82
CC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(Cl)=C1Cl	REAL300017145670	0	35	-1.0	-44.79	307.23	6.11	-38.68
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017145671	0	36	-1.0	-42.95	316.04	4.56	-38.39
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017145672	0	39	-1.0	-50.45	335.65	5.84	-44.61
COC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C(C(F)F)=C1	REAL300017145673	0	39	-1.0	-42.33	316.06	4.83	-37.50
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300017145674	0	38	-1.0	-47.14	328.91	3.01	-44.13
CC1=CC=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C2=NC=CC=C12	REAL300017145675	0	40	-1.0	-57.99	321.40	6.29	-51.70
C[C@]1(C(=O)[O-])CCCN1C(=O)N1CC(OCC2=CC=CC=C2)C1	REAL300017145676	0	44	-1.0	-61.83	351.04	8.33	-53.50
CC(C)(C)OC(=O)NC1CN(C(=O)N2CCC[C@]2(C)C(=O)[O-])C1	REAL300017145677	0	47	-1.0	-65.60	361.98	5.30	-60.30
CC(=O)OCC1CCN(C(=O)N2CCC[C@]2(C)C(=O)[O-])CC1	REAL300017145678	0	45	-1.0	-67.16	342.52	8.34	-58.82
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CC=C(Br)CC1	REAL300017145679	0	35	-1.0	-57.90	298.53	5.01	-52.89
CCC1=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017145680	0	37	-2.0	-104.52	326.72	6.00	-98.52
CC1=CC=C(OC(C)C)C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300017145681	0	45	-1.0	-65.51	357.71	7.71	-57.80
CC1=C(S(=O)(=O)N2CCC[C@]2(C)C(=O)[O-])C=C(Cl)S1	REAL300017145682	0	32	-1.0	-56.90	298.34	5.93	-50.97
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21	REAL300017145683	0	39	-1.0	-46.06	338.45	5.67	-40.39
C[C@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C2CCCCN2N=C1	REAL300017145684	0	39	-1.0	-63.67	311.67	4.75	-58.92
CCN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017145685	0	38	-2.0	-128.94	319.46	5.51	-123.43
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145686	0	43	-2.0	-130.68	339.74	6.96	-123.72
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCCC2	REAL300017145687	0	44	-2.0	-134.11	343.01	7.65	-126.46
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCC2	REAL300017145688	0	41	-2.0	-128.34	336.40	7.78	-120.56
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC(Cl)=C1	REAL300017145689	0	32	-1.0	-54.41	290.63	5.94	-48.47
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Cl	REAL300017145690	0	34	-2.0	-117.16	304.72	6.34	-110.82
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C(C(=O)[O-])=C1	REAL300017145691	0	34	-2.0	-117.07	311.45	6.40	-110.67
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300017145692	0	34	-2.0	-120.95	298.60	5.98	-114.97
CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017145693	0	37	-2.0	-121.08	314.96	6.55	-114.53
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300017145694	0	34	-2.0	-103.14	298.49	5.99	-97.15
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1C	REAL300017145695	0	40	-2.0	-129.17	323.07	7.04	-122.13
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(CC(=O)[O-])S1	REAL300017145696	0	34	-2.0	-105.94	311.79	5.93	-100.01
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145697	0	37	-2.0	-127.49	306.11	6.51	-120.98
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CS1	REAL300017145698	0	31	-2.0	-112.42	293.04	5.06	-107.36
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145699	0	40	-2.0	-130.94	321.41	6.68	-124.26
CN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017145700	0	35	-2.0	-104.33	298.08	4.52	-99.81
CC1=C(C(=O)[O-])SC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017145701	0	34	-2.0	-101.80	308.87	5.73	-96.07
CC1=C(C(=O)[O-])C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C(C)O1	REAL300017145702	0	37	-2.0	-113.43	304.09	6.08	-107.35
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1Cl	REAL300017145703	0	34	-2.0	-114.81	309.28	6.37	-108.44
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145704	0	37	-2.0	-102.88	301.54	6.42	-96.46
CCC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017145705	0	40	-2.0	-121.87	333.26	7.20	-114.67
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1C(=O)[O-]	REAL300017145706	0	37	-2.0	-104.87	318.14	6.64	-98.23
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Br	REAL300017145707	0	34	-2.0	-99.38	306.80	6.44	-92.94
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C(C(F)(F)F)=C1	REAL300017145708	0	37	-2.0	-101.79	329.06	6.81	-94.98
C[C@@]1(C(=O)[O-])CCCN1C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21	REAL300017145709	0	46	-1.0	-60.44	373.16	12.33	-48.11
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(S(N)(=O)=O)C=C1	REAL300017145710	0	37	-1.0	-63.16	324.83	0.41	-62.75
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC=C1C#N	REAL300017145711	0	36	-1.0	-64.43	312.31	6.49	-57.94
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017145712	0	40	-1.0	-57.38	334.16	7.25	-50.13
CC1=CC([N+](=O)[O-])=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1C	REAL300017145713	0	40	-1.0	-66.57	322.96	7.16	-59.41
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL300017145714	0	38	-1.0	-62.97	314.98	4.60	-58.37
CN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(=O)N(C)C1=O	REAL300017145715	0	38	-1.0	-59.67	316.94	4.43	-55.24
CC1=NN(C)C(C)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145716	0	38	-1.0	-59.11	300.81	4.23	-54.88
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL300017145717	0	35	-1.0	-62.86	299.21	2.88	-59.98
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL300017145718	0	34	-1.0	-57.02	283.40	6.38	-50.64
CCOC1=CC=C(Br)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145719	0	39	-1.0	-51.05	334.88	6.21	-44.84
CCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017145720	0	39	-1.0	-60.45	321.98	5.67	-54.78
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C=C1F	REAL300017145721	0	32	-1.0	-56.40	280.17	5.53	-50.87
CC1=CC(C)=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1C	REAL300017145722	0	44	-1.0	-59.25	323.12	7.80	-51.45
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=C1	REAL300017145723	0	41	-1.0	-58.64	310.01	7.37	-51.27
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145724	0	47	-1.0	-64.00	353.79	8.27	-55.73
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C(Cl)=C1	REAL300017145725	0	32	-1.0	-54.67	302.41	6.42	-48.25
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL300017145726	0	32	-1.0	-54.45	283.19	5.56	-48.89
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL300017145727	0	32	-1.0	-58.23	293.14	6.29	-51.94
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL300017145728	0	35	-1.0	-61.55	308.85	6.43	-55.12
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL300017145729	0	35	-1.0	-69.68	297.61	6.79	-62.89
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300017145730	0	35	-1.0	-57.75	322.41	6.86	-50.89
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(Cl)=C1	REAL300017145731	0	32	-1.0	-58.14	286.88	5.95	-52.19
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(F)(F)F)=CC=C1Cl	REAL300017145732	0	35	-1.0	-58.85	315.17	6.78	-52.07
CC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017145733	0	37	-1.0	-60.29	310.54	5.82	-54.47
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(OC(F)(F)F)=C1F	REAL300017145734	0	36	-1.0	-56.94	319.44	5.25	-51.69
CCOC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017145735	0	41	-1.0	-60.28	360.86	7.47	-52.81
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C(F)=C1	REAL300017145736	0	33	-1.0	-55.55	297.17	5.87	-49.68
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1CCOCC1	REAL300017145737	0	42	-1.0	-64.62	329.67	4.88	-59.74
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCCCN1C(=O)C2=CC=CC=C2C1=O	REAL300017145738	0	48	-1.0	-70.98	405.26	7.44	-63.54
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017145739	0	35	-1.0	-46.14	292.18	5.39	-40.75
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2C(=O)CCCC2=C1	REAL300017145740	0	41	-1.0	-62.85	334.91	7.04	-55.81
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C2=NON=C21	REAL300017145741	0	33	-1.0	-55.48	302.66	4.92	-50.56
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(C(F)F)C=C1	REAL300017145742	0	38	-1.0	-65.09	326.12	7.13	-57.96
CN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C(F)(F)F)=N1	REAL300017145743	0	35	-1.0	-55.67	299.18	3.92	-51.75
CC1=CC=CC(C)=C1CS(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145744	0	41	-1.0	-63.14	323.54	7.47	-55.67
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=C(F)C=C1[N+](=O)[O-]	REAL300017145745	0	34	-1.0	-46.74	306.05	6.94	-39.80
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C(F)C=C1C	REAL300017145746	0	41	-1.0	-59.97	344.32	6.64	-53.33
CC1=CC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C2N=C1Cl	REAL300017145747	0	40	-1.0	-60.36	346.49	6.82	-53.54
COC(CS(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-])C1=CC=CC=C1	REAL300017145748	0	42	-1.0	-65.60	348.49	6.33	-59.27
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1CCCCC1(F)F	REAL300017145749	0	41	-1.0	-60.74	325.83	6.72	-54.02
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCOCC1=CC=CC=C1	REAL300017145750	0	42	-1.0	-61.45	351.45	6.34	-55.11
CC(C)C1=CC(C(C)C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C(C)C)=C1	REAL300017145751	0	59	-1.0	-44.62	407.32	9.99	-34.63
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=C(Cl)C=CN=C12	REAL300017145752	0	37	-1.0	-64.19	322.56	7.02	-57.17
CCOC(=O)C1=CC=C(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017145753	0	44	-1.0	-64.15	370.60	7.85	-56.30
COC1=CC(C(F)(F)F)=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017145754	0	39	-1.0	-57.30	336.06	5.67	-51.63
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C2CC2)C=C1	REAL300017145755	0	39	-1.0	-60.69	319.39	7.54	-53.15
COC1=CC=C2C=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])CCC2=C1	REAL300017145756	0	44	-1.0	-48.31	348.83	6.50	-41.81
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL300017145757	0	40	-1.0	-60.88	331.56	6.42	-54.46
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C(Cl)=C1	REAL300017145758	0	32	-1.0	-54.53	293.08	6.01	-48.52
CC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017145759	0	37	-1.0	-66.85	312.90	5.91	-60.94
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(Cl)=C1Cl	REAL300017145760	0	32	-1.0	-56.57	291.76	6.25	-50.32
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017145761	0	38	-1.0	-66.05	326.00	6.19	-59.86
CC(C)(C)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017145762	0	44	-1.0	-60.54	346.85	7.77	-52.77
CC(C)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017145763	0	41	-1.0	-60.72	330.88	7.38	-53.34
CCC(C)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017145764	0	44	-1.0	-60.50	348.80	8.02	-52.48
CN(C)S(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017145765	0	43	-1.0	-61.66	366.25	3.45	-58.21
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=CC=C1Cl	REAL300017145766	0	32	-1.0	-61.71	285.12	6.37	-55.34
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)S1	REAL300017145767	0	29	-1.0	-54.98	277.71	5.05	-49.93
CCCC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017145768	0	41	-1.0	-60.91	334.51	7.65	-53.26
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)C=C1Cl	REAL300017145769	0	32	-1.0	-54.59	297.78	6.39	-48.20
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1Br	REAL300017145770	0	36	-1.0	-58.13	320.39	5.41	-52.72
COC1=CC=C(NC(C)=O)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145771	0	43	-1.0	-80.95	352.08	4.25	-76.70
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C(F)=C1F	REAL300017145772	0	32	-1.0	-54.06	286.35	5.58	-48.48
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC(Cl)=C1	REAL300017145773	0	32	-1.0	-54.66	300.97	6.39	-48.27
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1Cl	REAL300017145774	0	32	-1.0	-60.20	276.45	5.77	-54.43
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(Br)=C1	REAL300017145775	0	32	-1.0	-58.06	291.45	6.05	-52.01
COC(=O)C1=CC=C(C(=O)OC)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017145776	0	44	-1.0	-59.98	364.71	7.02	-52.96
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=CC=C1F	REAL300017145777	0	32	-1.0	-66.91	276.62	5.63	-61.28
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)N=C1	REAL300017145778	0	31	-1.0	-54.62	282.37	4.08	-50.54
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL300017145779	0	32	-1.0	-56.56	290.50	5.98	-50.58
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C=C1C(F)(F)F	REAL300017145780	0	35	-1.0	-52.46	298.86	7.08	-45.38
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1Br	REAL300017145781	0	35	-1.0	-57.54	309.63	6.61	-50.93
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1Br	REAL300017145782	0	32	-1.0	-59.91	278.49	5.88	-54.03
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1	REAL300017145783	0	36	-1.0	-56.37	316.62	5.24	-51.13
CC1=C(C)C(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=C1C	REAL300017145784	0	47	-1.0	-60.17	335.65	8.22	-51.95
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OCCCOC2=C1	REAL300017145785	0	41	-1.0	-61.66	333.31	5.38	-56.28
CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017145786	0	37	-1.0	-65.20	314.85	6.64	-58.56
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)S1	REAL300017145787	0	29	-1.0	-54.94	282.34	5.16	-49.78
COC1=CC=C(Br)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145788	0	36	-1.0	-64.57	317.59	6.04	-58.53
CC1=CC(C(C)(C)C)=CC(C)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145789	0	50	-1.0	-57.88	364.81	9.02	-48.86
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C2CCCCC2)C=C1	REAL300017145790	0	48	-1.0	-60.24	372.51	9.26	-50.98
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	REAL300017145791	0	35	-1.0	-56.78	309.38	6.45	-50.33
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL300017145792	0	42	-1.0	-62.13	333.10	7.92	-54.21
COC1=CC=C(OC)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017145793	0	40	-1.0	-68.26	325.29	4.67	-63.59
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1OC	REAL300017145794	0	40	-1.0	-61.58	328.85	4.64	-56.94
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)NCC(F)(F)F)C=C1	REAL300017145795	0	42	-1.0	-62.34	367.32	5.01	-57.33
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2CCCC2=C1	REAL300017145796	0	39	-1.0	-60.58	313.03	7.28	-53.30
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(OC)=C1	REAL300017145797	0	40	-1.0	-62.89	325.41	4.68	-58.21
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL300017145798	0	40	-1.0	-60.68	317.82	7.63	-53.05
CC1=CC(Cl)=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1Cl	REAL300017145799	0	38	-1.0	-45.10	317.64	6.96	-38.14
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC=C1F	REAL300017145800	0	32	-1.0	-60.70	280.16	5.53	-55.17
COC1=CC=C(C)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145801	0	39	-1.0	-65.72	317.29	6.04	-59.68
CC1=CC=C(Br)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145802	0	35	-1.0	-61.79	299.23	6.59	-55.20
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1NC(C)=O	REAL300017145803	0	43	-1.0	-69.59	354.64	3.77	-65.82
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL300017145804	0	40	-1.0	-62.75	329.95	4.61	-58.14
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL300017145805	0	36	-1.0	-61.34	303.22	2.19	-59.15
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)CC2=C1	REAL300017145806	0	37	-1.0	-60.76	309.54	3.83	-56.93
CCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1OCC	REAL300017145807	0	46	-1.0	-61.39	372.93	6.50	-54.89
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C=C1	REAL300017145808	0	32	-1.0	-57.49	286.86	5.95	-51.54
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)C=C1	REAL300017145809	0	32	-1.0	-57.26	291.42	6.05	-51.21
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL300017145810	0	34	-1.0	-55.51	298.32	6.10	-49.41
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL300017145811	0	38	-1.0	-62.28	316.41	7.73	-54.55
CC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017145812	0	39	-1.0	-64.25	326.45	4.31	-59.94
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL300017145813	0	34	-1.0	-65.17	298.38	6.10	-59.07
CC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145814	0	37	-1.0	-67.50	305.99	6.62	-60.88
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC(F)=CC=C2O1	REAL300017145815	0	35	-1.0	-50.01	301.03	6.04	-43.97
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C2=CC=CC=C2S1	REAL300017145816	0	35	-1.0	-49.78	316.71	6.90	-42.88
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(Br)C(F)=C1	REAL300017145817	0	35	-1.0	-62.77	323.33	6.99	-55.78
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC(S(C)(=O)=O)=C1	REAL300017145818	0	41	-1.0	-79.08	356.65	3.80	-75.28
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C(Cl)C(Br)=C1	REAL300017145819	0	31	-1.0	-52.51	301.87	4.63	-47.88
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C2OC=CC2=CC=C1	REAL300017145820	0	35	-1.0	-65.13	297.09	5.85	-59.28
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1CCCCC1	REAL300017145821	0	44	-1.0	-63.30	338.53	7.26	-56.04
CC1=CC2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C2C=C1	REAL300017145822	0	41	-1.0	-61.98	337.75	8.37	-53.61
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=CS1	REAL300017145823	0	29	-1.0	-63.78	279.42	5.01	-58.77
COC(=O)C1=CC(Cl)=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017145824	0	41	-1.0	-62.95	346.72	7.04	-55.91
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC(=O)NC2CC2)C=C1	REAL300017145825	0	47	-1.0	-69.23	391.72	5.98	-63.25
CC(C)C(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017145826	0	45	-1.0	-68.45	366.38	5.78	-62.67
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL300017145827	0	35	-1.0	-63.49	312.82	6.74	-56.75
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C2=CC=CC=C2C=C1	REAL300017145828	0	38	-1.0	-62.62	318.85	7.72	-54.90
CCC1=CC(CC)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(CC)=C1	REAL300017145829	0	50	-1.0	-43.77	353.71	8.71	-35.06
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2CCOC2=C1	REAL300017145830	0	37	-1.0	-60.98	305.93	5.24	-55.74
CC1=CC([N+](=O)[O-])=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017145831	0	40	-1.0	-55.02	322.24	7.12	-47.90
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL300017145832	0	39	-1.0	-63.21	326.06	5.19	-58.02
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2SC(Cl)=NC2=C1	REAL300017145833	0	34	-1.0	-61.95	318.59	5.36	-56.59
COC1=CC(OC)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1Cl	REAL300017145834	0	40	-1.0	-64.71	341.57	5.27	-59.44
COC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1Cl	REAL300017145835	0	36	-1.0	-57.39	316.02	5.31	-52.08
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(C=C1F)NC(=O)O2	REAL300017145836	0	35	-1.0	-60.75	305.27	2.96	-57.79
COC(=O)CC1=CC(OC)=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145837	0	45	-1.0	-52.64	357.74	5.40	-47.24
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=C1OC(F)(F)O2	REAL300017145838	0	35	-1.0	-59.81	309.08	4.64	-55.17
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C(F)C=C1Br	REAL300017145839	0	35	-1.0	-56.53	313.09	6.65	-49.88
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1[N+](=O)[O-]	REAL300017145840	0	37	-1.0	-49.19	322.16	7.37	-41.82
CC1=CC=CC(Cl)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145841	0	35	-1.0	-63.54	287.49	6.41	-57.13
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL300017145842	0	39	-1.0	-64.01	321.78	7.69	-56.32
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCOCC1CCCC1	REAL300017145843	0	45	-1.0	-60.11	356.91	6.04	-54.07
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC=C1OC(F)F	REAL300017145844	0	36	-1.0	-61.61	312.49	5.75	-55.86
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=C1OCC2	REAL300017145845	0	37	-1.0	-66.78	305.11	5.47	-61.31
COC(=O)CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1F	REAL300017145846	0	41	-1.0	-67.25	352.53	6.92	-60.33
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C2=CC=CC(C)=C2S1	REAL300017145847	0	41	-1.0	-51.60	330.27	7.44	-44.16
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1OC(F)F	REAL300017145848	0	36	-1.0	-61.10	322.82	6.19	-54.91
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Br)C2=CC=CC=C2C=C1	REAL300017145849	0	38	-1.0	-60.57	321.20	8.02	-52.55
CC1=CC(F)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(F)=C1	REAL300017145850	0	35	-1.0	-65.61	298.10	6.31	-59.30
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C1=CC=CC=C1	REAL300017145851	0	46	-1.0	-63.57	378.24	8.49	-55.08
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(C#N)C=C1	REAL300017145852	0	36	-1.0	-63.60	314.79	6.65	-56.95
CN(C)C(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017145853	0	42	-1.0	-63.23	342.11	5.30	-57.93
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL300017145854	0	35	-1.0	-65.41	312.67	6.80	-58.61
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1F	REAL300017145855	0	32	-1.0	-60.02	290.49	5.98	-54.04
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C(=O)NC2CC2)=C1	REAL300017145856	0	43	-1.0	-73.94	358.19	5.40	-68.54
COC1=CC=C(F)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145857	0	36	-1.0	-65.58	302.68	5.49	-60.09
CCC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017145858	0	40	-1.0	-65.26	333.29	7.27	-57.99
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL300017145859	0	37	-1.0	-62.82	300.08	5.75	-57.07
CC(=O)NC1=NC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017145860	0	35	-1.0	-49.18	307.28	2.27	-46.91
CC(=O)[N-]C1=NC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017145860	1	34	-2.0	-107.96	304.01	1.14	-106.82
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=N1	REAL300017145861	0	35	-1.0	-57.81	297.35	2.10	-55.71
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C(C(=O)[O-])S1	REAL300017145862	0	34	-2.0	-122.04	301.93	5.73	-116.31
CC1C(=O)NC2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C21	REAL300017145863	0	40	-1.0	-60.06	330.49	4.41	-55.65
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OCC(=O)NC2=C1	REAL300017145864	0	38	-1.0	-59.93	321.22	2.68	-57.25
CC(C)CCC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017145865	0	47	-1.0	-60.97	373.58	8.94	-52.03
CC(=O)N1CCC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C21	REAL300017145866	0	43	-1.0	-70.27	349.07	6.46	-63.81
CC1=CC=CC(OC2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C2)=C1	REAL300017145867	0	46	-1.0	-60.00	381.00	8.99	-51.01
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OCCC2=C1	REAL300017145868	0	37	-1.0	-60.41	306.06	5.28	-55.13
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(N2CCCC2=O)C=C1	REAL300017145869	0	43	-1.0	-69.63	347.88	6.54	-63.09
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C(C(F)(F)F)=C1	REAL300017145870	0	36	-1.0	-59.20	327.13	6.62	-52.58
CN1C(=O)CC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C21	REAL300017145871	0	40	-1.0	-60.94	330.36	5.79	-55.15
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OC(=O)C=CC2=C1	REAL300017145872	0	37	-1.0	-59.18	318.20	6.94	-52.24
CN1C(=O)OC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C21	REAL300017145873	0	38	-1.0	-64.71	324.15	5.39	-59.32
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=C(Cl)N=C2C=C1	REAL300017145874	0	37	-1.0	-60.82	328.28	6.26	-54.56
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(OC(F)(F)F)=C1	REAL300017145875	0	36	-1.0	-59.54	316.14	5.22	-54.32
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(I)=C1	REAL300017145876	0	32	-1.0	-57.92	297.94	6.53	-51.39
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC(F)=C1	REAL300017145877	0	32	-1.0	-54.67	280.32	5.51	-49.16
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Cl	REAL300017145878	0	34	-1.0	-51.59	304.66	6.45	-45.14
CC(=O)NCC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017145879	0	39	-1.0	-61.10	343.31	3.59	-57.51
CC(=O)NC1=CC=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017145880	0	42	-1.0	-78.51	333.95	4.84	-73.67
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)SC(Cl)=C1	REAL300017145881	0	29	-1.0	-55.02	288.40	5.43	-49.59
CC(C)(C)C(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017145882	0	48	-1.0	-62.97	385.51	6.34	-56.63
CC(=O)N1CCCC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C21	REAL300017145883	0	46	-1.0	-67.82	363.47	7.07	-60.75
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017145884	0	38	-1.0	-59.92	324.85	6.09	-53.83
CNC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017145885	0	39	-1.0	-61.37	326.51	3.70	-57.67
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL300017145886	0	36	-1.0	-64.90	304.59	2.21	-62.69
CC(=O)N1C2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C2CC1C	REAL300017145887	0	46	-1.0	-65.74	365.62	7.03	-58.71
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017145888	0	35	-1.0	-56.76	316.42	5.18	-51.58
CCOC(=O)C1=CNN=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145889	0	38	-1.0	-55.58	317.71	3.70	-51.88
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)C(=O)NC2=C1	REAL300017145890	0	38	-1.0	-64.41	326.93	2.42	-61.99
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)CO2	REAL300017145891	0	38	-1.0	-59.32	327.04	3.02	-56.30
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CN=C1Cl	REAL300017145892	0	31	-1.0	-56.83	271.54	3.93	-52.90
CC1=CC2=CC=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=C2N=C1	REAL300017145893	0	40	-1.0	-68.98	329.36	7.20	-61.78
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C([N+](=O)[O-])=C1	REAL300017145894	0	38	-1.0	-54.05	312.87	5.68	-48.37
COC1=CC(Cl)=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145895	0	36	-1.0	-60.21	312.70	5.90	-54.31
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1OC(F)(F)F	REAL300017145896	0	36	-1.0	-59.86	312.39	5.87	-53.99
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(S(N)(=O)=O)=C1	REAL300017145897	0	37	-1.0	-67.91	324.69	0.40	-67.51
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(S(=O)(=O)NC2CC2)=C1	REAL300017145898	0	44	-1.0	-67.82	379.52	3.29	-64.53
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL300017145899	0	37	-1.0	-63.31	322.15	6.93	-56.38
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(F)C=C1	REAL300017145900	0	35	-1.0	-62.53	300.34	6.33	-56.20
CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(Cl)=C1	REAL300017145901	0	35	-1.0	-59.64	297.84	6.44	-53.20
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)NC(=O)C2=C1	REAL300017145902	0	38	-1.0	-61.35	325.55	1.82	-59.53
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)N=C2SC=CN21	REAL300017145903	0	32	-1.0	-53.41	291.06	4.61	-48.80
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(S(C)(=O)=O)C=C1	REAL300017145904	0	38	-1.0	-65.48	330.80	2.95	-62.53
CN1C(=O)C2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C2C1=O	REAL300017145905	0	39	-1.0	-60.62	333.06	4.64	-55.98
CN(CC1=C(F)C=CC=C1Cl)S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145906	0	40	-1.0	-60.49	334.51	6.78	-53.71
CC1=CC(F)=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145907	0	35	-1.0	-57.01	283.59	6.03	-50.98
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL300017145908	0	41	-1.0	-59.92	326.11	6.67	-53.25
CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C2=CC=CN=C12	REAL300017145909	0	40	-1.0	-61.43	320.05	6.44	-54.99
CC1=CC([N+](=O)[O-])=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C	REAL300017145910	0	40	-1.0	-57.50	321.91	7.56	-49.94
CCOC(=O)C1CCCN(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C1	REAL300017145911	0	46	-1.0	-63.24	361.56	6.03	-57.21
CN(C)S(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017145912	0	43	-1.0	-66.95	365.72	3.43	-63.52
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C=C1Cl	REAL300017145913	0	32	-1.0	-54.48	282.88	5.84	-48.64
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1[N+](=O)[O-]	REAL300017145914	0	34	-1.0	-52.68	300.16	6.90	-45.78
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1C#N	REAL300017145915	0	33	-1.0	-60.08	297.55	6.09	-53.99
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CNC(C(=O)N2CCCC2)=C1	REAL300017145916	0	44	-1.0	-64.13	348.82	4.07	-60.06
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(S(C)(=O)=O)=C1	REAL300017145917	0	38	-1.0	-65.16	330.83	2.95	-62.21
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1C1=CC=CC=C1	REAL300017145918	0	42	-1.0	-53.42	335.70	8.55	-44.87
CC1CC(C)CN(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C1	REAL300017145919	0	43	-1.0	-60.38	326.87	5.70	-54.68
CCOC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017145920	0	41	-1.0	-61.63	346.78	7.01	-54.62
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C(F)=C(F)C(F)=C1F	REAL300017145921	0	32	-1.0	-52.46	294.08	5.80	-46.66
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCCS(C)(=O)=O	REAL300017145922	0	37	-1.0	-79.23	321.16	1.60	-77.63
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=C1C	REAL300017145923	0	42	-1.0	-61.26	323.79	5.91	-55.35
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC=C1Br	REAL300017145924	0	32	-1.0	-58.52	284.88	5.94	-52.58
CC1(C)C(=O)NC2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C21	REAL300017145925	0	43	-1.0	-59.81	353.73	4.95	-54.86
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CC2=C1OCC2	REAL300017145926	0	37	-1.0	-64.74	326.27	6.10	-58.64
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(Br)C=C1	REAL300017145927	0	35	-1.0	-62.11	315.23	6.88	-55.23
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)C(Cl)=C1	REAL300017145928	0	32	-1.0	-54.61	306.62	6.52	-48.09
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CN=C2C=C1	REAL300017145929	0	37	-1.0	-62.85	311.44	5.83	-57.02
COC1=CC(F)=CC(F)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145930	0	36	-1.0	-60.40	305.60	5.82	-54.58
CC1=CC(C#N)=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145931	0	36	-1.0	-58.73	298.59	6.34	-52.39
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C=C1F	REAL300017145932	0	33	-1.0	-57.57	294.50	5.85	-51.72
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C#N	REAL300017145933	0	36	-1.0	-55.31	319.61	6.58	-48.73
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1OC	REAL300017145934	0	42	-1.0	-60.43	352.55	6.14	-54.29
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C	REAL300017145935	0	41	-1.0	-59.42	341.13	6.63	-52.79
COC(=O)CCN(C)S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145936	0	39	-1.0	-62.74	322.09	4.14	-58.60
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCN(S(C)(=O)=O)CC1	REAL300017145937	0	42	-1.0	-64.98	338.52	0.96	-64.02
CN(C1CCOCC1)S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145938	0	41	-1.0	-60.50	312.27	3.30	-57.20
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(N2CCOC2=O)C=C1	REAL300017145939	0	41	-1.0	-71.39	338.78	5.50	-65.89
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=NN1C1=CC=CC=N1	REAL300017145940	0	41	-1.0	-62.69	339.06	6.48	-56.21
CCN1N=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1C	REAL300017145941	0	41	-1.0	-61.80	323.01	5.13	-56.67
CC(C)N1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=N1	REAL300017145942	0	38	-1.0	-51.04	307.70	3.69	-47.35
CC(C)CN1C=NC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017145943	0	41	-1.0	-56.80	329.31	6.65	-50.15
CC(C)N1C=NC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017145944	0	38	-1.0	-57.29	310.21	5.78	-51.51
CC(C)C1=NC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CN1	REAL300017145945	0	38	-1.0	-62.24	316.96	3.98	-58.26
CC(C)(C)C1=CC=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145946	0	44	-1.0	-49.57	318.71	7.48	-42.09
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC(F)F)C2=CC=CC=C21	REAL300017145947	0	45	-1.0	-64.72	368.04	8.11	-56.61
CN1N=NN=C1C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017145948	0	40	-1.0	-74.64	336.61	4.84	-69.80
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCCOCC1=CC=CC=C1	REAL300017145949	0	45	-1.0	-67.26	372.95	7.13	-60.13
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CNC2=CC=CC(F)=C21	REAL300017145950	0	36	-1.0	-64.89	302.03	5.34	-59.55
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C2N=CSC2=CC=C1	REAL300017145951	0	34	-1.0	-66.43	299.74	5.30	-61.13
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=CC(F)=C1F	REAL300017145952	0	32	-1.0	-64.10	287.39	6.09	-58.01
CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(Cl)=N1	REAL300017145953	0	34	-1.0	-56.67	293.46	4.55	-52.12
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(F)C=C1C#N	REAL300017145954	0	36	-1.0	-61.29	318.72	6.56	-54.73
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C(Cl)C(F)=C1	REAL300017145955	0	31	-1.0	-52.20	288.29	4.12	-48.08
COC1=NC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1Cl	REAL300017145956	0	35	-1.0	-54.39	313.80	2.66	-51.73
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017145957	0	50	-1.0	-65.07	409.42	7.61	-57.46
CC1=CC(C)=CC(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017145958	0	41	-1.0	-65.68	339.11	7.64	-58.04
COCC1=CC=C(OC)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017145959	0	43	-1.0	-67.13	351.02	5.10	-62.03
CNC(=O)C1=CC=C(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017145960	0	42	-1.0	-66.87	350.41	4.54	-62.33
CC1=CC(F)=CC=C1CS(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145961	0	38	-1.0	-61.70	312.93	6.90	-54.80
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=C(F)C=C1Cl	REAL300017145962	0	32	-1.0	-54.99	291.57	6.45	-48.54
CC(COC1CCCC1)CS(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145963	0	48	-1.0	-65.56	373.61	6.91	-58.65
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C=C1Br	REAL300017145964	0	32	-1.0	-54.39	295.26	6.39	-48.00
COCCN(CCC#N)S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145965	0	41	-1.0	-57.32	330.30	4.03	-53.29
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C(F)=CC(F)=C1F	REAL300017145966	0	32	-1.0	-58.56	288.90	5.76	-52.80
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL300017145967	0	37	-1.0	-59.21	311.71	5.81	-53.40
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC(Br)=C1	REAL300017145968	0	35	-1.0	-65.34	317.24	6.91	-58.43
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC(F)=C1F	REAL300017145969	0	35	-1.0	-65.05	307.86	6.41	-58.64
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1Cl	REAL300017145970	0	34	-1.0	-50.88	311.58	4.95	-45.93
COC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145971	0	48	-1.0	-67.27	372.09	7.80	-59.47
CCN(CC(C)C#N)S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145972	0	40	-1.0	-61.31	303.82	5.22	-56.09
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1S(=O)(=O)C(F)F	REAL300017145973	0	38	-1.0	-61.66	317.37	4.36	-57.30
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=CS1	REAL300017145974	0	35	-1.0	-61.83	307.65	6.16	-55.67
CCC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017145975	0	40	-1.0	-71.59	339.38	7.05	-64.54
CC1=CC=C(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C	REAL300017145976	0	41	-1.0	-65.73	334.34	7.50	-58.23
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C(S(C)(=O)=O)=C1	REAL300017145977	0	38	-1.0	-66.71	341.00	3.37	-63.34
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OC(F)(F)OC2=C1	REAL300017145978	0	35	-1.0	-53.88	310.07	4.54	-49.34
CC1=C(C(=O)N(C)C)OC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145979	0	42	-1.0	-57.99	339.07	4.24	-53.75
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CC(C(N)=O)=C1	REAL300017145980	0	36	-1.0	-62.68	326.31	2.84	-59.84
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=C2OCCC2=C1	REAL300017145981	0	43	-1.0	-64.45	353.33	6.91	-57.54
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC(Cl)=CC=C1Br	REAL300017145982	0	35	-1.0	-60.36	326.82	7.30	-53.06
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C2ON=C(C3CC3)C2=C1	REAL300017145983	0	40	-1.0	-54.40	341.37	4.00	-50.40
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C2ON=C(C3=CC=CC=C3)C2=C1	REAL300017145984	0	43	-1.0	-49.36	359.04	4.41	-44.95
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(C=C1Cl)CCC2=O	REAL300017145985	0	38	-1.0	-69.55	324.47	6.77	-62.78
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(Br)C=C1Cl	REAL300017145986	0	35	-1.0	-61.68	328.75	7.32	-54.36
CC1=CC=C(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(F)=C1	REAL300017145987	0	38	-1.0	-67.31	320.65	6.97	-60.34
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1CC2=CC=CC=C2C1	REAL300017145988	0	45	-1.0	-65.09	360.94	8.87	-56.22
CC(C)(C)C1=CC(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=NO1	REAL300017145989	0	43	-1.0	-67.53	352.05	6.26	-61.27
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1CCCS(=O)(=O)C1	REAL300017145990	0	41	-1.0	-68.50	331.36	2.65	-65.85
CCCC1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017145991	0	41	-1.0	-60.66	340.77	7.99	-52.67
CC1=C(CCS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])SC=N1	REAL300017145992	0	37	-1.0	-62.52	320.96	4.79	-57.73
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(I)C=C1	REAL300017145993	0	32	-1.0	-57.12	297.91	6.53	-50.59
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL300017145994	0	38	-1.0	-63.77	304.92	7.54	-56.23
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC=C1[N+](=O)[O-]	REAL300017145995	0	37	-1.0	-64.89	314.59	7.42	-57.47
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300017145996	0	42	-1.0	-61.40	344.25	8.84	-52.56
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1Cl	REAL300017145997	0	35	-1.0	-53.70	315.18	6.77	-46.93
CC1=CC=C(F)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017145998	0	35	-1.0	-62.93	284.33	6.03	-56.90
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1Cl	REAL300017145999	0	32	-1.0	-55.19	301.90	6.88	-48.31
CCC(C)(C)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146000	0	47	-1.0	-60.40	360.55	8.22	-52.18
CC1=CC=C(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1F	REAL300017146072	0	38	-1.0	-66.53	323.04	7.03	-59.50
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(CC#N)C=C1	REAL300017146073	0	36	-1.0	-69.05	312.38	6.60	-62.45
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC(F)=C1F	REAL300017146074	0	38	-1.0	-54.63	336.11	6.19	-48.44
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017146075	0	44	-1.0	-61.53	354.73	6.87	-54.66
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017146076	0	50	-1.0	-60.50	357.21	7.07	-53.43
CC1=NC2=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=CC=C2C=C1	REAL300017146077	0	40	-1.0	-57.57	325.63	6.35	-51.22
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017146078	0	40	-1.0	-73.53	336.98	7.48	-66.05
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017146079	0	43	-1.0	-50.07	340.11	3.13	-46.94
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146080	0	46	-1.0	-52.53	386.10	6.00	-46.53
CCCN1C=NC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146081	0	38	-1.0	-62.83	320.31	6.34	-56.49
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017146082	0	33	-1.0	-55.15	314.06	6.37	-48.78
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(C#N)SC=C1	REAL300017146083	0	30	-1.0	-59.97	276.60	4.78	-55.19
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1CCC(F)CC1	REAL300017146084	0	41	-1.0	-63.25	319.24	6.69	-56.56
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1Cl	REAL300017146085	0	35	-1.0	-57.62	305.60	6.52	-51.10
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017146086	0	38	-1.0	-71.75	318.17	6.42	-65.33
CC1=CSC(C2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C2)=N1	REAL300017146087	0	41	-1.0	-59.60	356.85	6.92	-52.68
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1F	REAL300017146088	0	38	-1.0	-58.02	343.26	6.58	-51.44
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146089	0	41	-1.0	-66.01	348.70	6.73	-59.28
CC1=C(Br)C=CC=C1CS(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146090	0	38	-1.0	-62.89	327.34	7.31	-55.58
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017146091	0	35	-1.0	-61.35	313.81	6.78	-54.57
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017146092	0	32	-1.0	-54.57	305.52	6.49	-48.08
CC1=CC(C(N)=O)=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146093	0	39	-1.0	-66.38	323.39	2.81	-63.57
CCCCCCCCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146094	0	57	-1.0	-59.87	450.97	10.38	-49.49
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146095	0	47	-1.0	-64.41	379.98	7.77	-56.64
CCC1CCN(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])CC1	REAL300017146096	0	43	-1.0	-59.71	323.03	5.66	-54.05
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017146097	0	38	-1.0	-62.59	324.20	7.18	-55.41
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=CC=C1F	REAL300017146098	0	38	-1.0	-66.16	322.88	7.10	-59.06
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017146099	0	38	-1.0	-64.85	331.18	7.49	-57.36
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146100	0	36	-1.0	-59.79	322.82	6.04	-53.75
COC1=CC2=C(C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-])C(=O)NCCC2	REAL300017146101	0	47	-1.0	-76.64	371.85	4.45	-72.19
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])S2)C1	REAL300017146102	0	43	-1.0	-48.70	352.46	5.24	-43.46
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017146103	0	39	-1.0	-49.84	336.80	7.23	-42.61
COC1CCN(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])CC1	REAL300017146104	0	41	-1.0	-59.16	316.49	3.45	-55.71
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017146105	0	35	-1.0	-60.46	316.51	6.86	-53.60
CCC(C)OC1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146106	0	45	-1.0	-61.12	360.29	7.09	-54.03
CC(CC(F)(F)F)CS(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146107	0	37	-1.0	-66.06	308.58	5.74	-60.32
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017146108	0	39	-1.0	-60.45	326.54	7.06	-53.39
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=C2)=N1	REAL300017146109	0	44	-1.0	-66.99	355.91	5.08	-61.91
COC1=CC(F)=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146110	0	36	-1.0	-59.86	302.36	5.45	-54.41
COC(=O)C1=C(C)C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])O1	REAL300017146111	0	38	-1.0	-51.79	322.32	4.98	-46.81
CCC1=NC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CN1CC1CC1	REAL300017146112	0	45	-1.0	-64.17	371.85	7.50	-56.67
CC(=O)N1CC2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C2C1	REAL300017146113	0	43	-1.0	-69.74	353.92	5.94	-63.80
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017146114	0	35	-1.0	-43.63	302.06	4.28	-39.35
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017146115	0	35	-1.0	-61.17	314.76	4.52	-56.65
CCCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(C)C	REAL300017146116	0	51	-1.0	-60.74	401.95	8.49	-52.25
CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017146117	0	40	-1.0	-55.71	326.22	7.52	-48.19
CN1N=CC(C2CC2)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146118	0	39	-1.0	-46.96	307.44	4.46	-42.50
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017146119	0	45	-1.0	-48.36	366.69	7.00	-41.36
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017146120	0	46	-1.0	-58.79	387.96	8.80	-49.99
COC(CS(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-])C1=CC=C(F)C=C1	REAL300017146121	0	42	-1.0	-64.85	354.90	6.39	-58.46
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017146122	0	44	-1.0	-62.94	354.70	6.86	-56.08
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1Cl	REAL300017146123	0	40	-1.0	-59.12	349.17	4.23	-54.89
COC(=O)C1=CC=CC2=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=CC=C12	REAL300017146124	0	44	-1.0	-61.78	354.94	8.06	-53.72
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C	REAL300017146125	0	43	-1.0	-61.03	354.20	4.55	-56.48
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1(C(F)F)CCCC1	REAL300017146126	0	41	-1.0	-42.88	314.13	6.16	-36.72
CCOC1(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])CCOCC1	REAL300017146127	0	46	-1.0	-64.89	347.77	4.25	-60.64
CCOC(CS(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-])C1CC1	REAL300017146128	0	42	-1.0	-64.74	336.88	5.79	-58.95
COC(=O)C1=CC(F)=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1F	REAL300017146129	0	38	-1.0	-58.18	332.94	6.14	-52.04
CC(=O)N1CCC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=C(Cl)C=C21	REAL300017146130	0	43	-1.0	-64.10	355.69	6.83	-57.27
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146131	0	35	-1.0	-54.32	315.11	4.14	-50.18
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017146132	0	43	-1.0	-60.14	370.47	9.53	-50.61
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146133	0	35	-1.0	-58.81	304.75	6.61	-52.20
CC1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1Br	REAL300017146134	0	35	-1.0	-59.84	296.77	6.46	-53.38
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146135	0	38	-1.0	-57.60	316.20	6.35	-51.25
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017146136	0	40	-1.0	-46.49	321.00	2.35	-44.14
COC1=CC(Br)=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146137	0	36	-1.0	-58.61	321.31	5.36	-53.25
COC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017146138	0	38	-1.0	-56.06	326.01	6.19	-49.87
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146139	0	38	-1.0	-63.06	316.32	6.94	-56.12
COCCN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=N1	REAL300017146140	0	39	-1.0	-49.57	322.66	2.21	-47.36
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146141	0	45	-1.0	-57.98	354.37	6.74	-51.24
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017146142	0	39	-1.0	-65.32	334.47	5.97	-59.35
CCCCCCCCN1N=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1C	REAL300017146143	0	59	-1.0	-61.27	452.00	9.78	-51.49
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017146144	0	40	-1.0	-64.71	346.01	7.78	-56.93
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017146145	0	32	-1.0	-54.52	297.49	6.11	-48.41
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017146146	0	35	-1.0	-65.00	305.66	6.36	-58.64
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017146147	0	39	-1.0	-56.11	327.10	2.59	-53.52
CCN1C(=O)OC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C21	REAL300017146148	0	41	-1.0	-59.37	346.39	6.40	-52.97
CC1=C(Br)C=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146149	0	35	-1.0	-57.60	295.85	6.47	-51.13
COCC1=CC=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146150	0	39	-1.0	-48.72	306.29	4.52	-44.20
COC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1Br	REAL300017146151	0	36	-1.0	-57.20	320.41	5.42	-51.78
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1	REAL300017146152	0	35	-1.0	-63.74	334.21	2.40	-61.34
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017146153	0	35	-1.0	-51.50	306.97	3.66	-47.84
CC1(C)CC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C2O1	REAL300017146154	0	43	-1.0	-59.13	344.98	6.59	-52.54
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1	REAL300017146155	0	40	-1.0	-61.39	349.46	2.22	-59.17
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1F	REAL300017146156	0	43	-1.0	-60.31	370.92	3.11	-57.20
CCC(=O)NCC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1OC	REAL300017146157	0	49	-1.0	-66.57	401.50	4.60	-61.97
CCC1=CC=C(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146158	0	41	-1.0	-63.77	336.83	7.70	-56.07
COC1=CC=C(Br)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146159	0	36	-1.0	-61.90	307.97	5.18	-56.72
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017146160	0	47	-1.0	-63.45	384.23	5.88	-57.57
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146161	0	41	-1.0	-64.12	352.30	3.85	-60.27
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017146162	0	34	-1.0	-56.32	318.77	5.35	-50.97
CC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1Br	REAL300017146163	0	37	-1.0	-57.25	329.53	6.56	-50.69
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146164	0	37	-1.0	-71.59	319.07	6.26	-65.33
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CC(C#N)=C1	REAL300017146165	0	33	-1.0	-56.41	309.60	6.37	-50.04
CCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1Br	REAL300017146166	0	39	-1.0	-57.68	342.25	6.34	-51.34
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017146167	0	46	-1.0	-68.07	389.42	5.00	-63.07
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017146168	0	35	-1.0	-66.25	304.55	6.31	-59.94
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146169	0	45	-1.0	-59.45	377.17	7.28	-52.17
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCOC(C)(C)C1	REAL300017146170	0	41	-1.0	-59.15	316.64	3.61	-55.54
COC1=C(C)C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C	REAL300017146171	0	42	-1.0	-58.71	340.98	6.26	-52.45
CC(C)CCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146172	0	48	-1.0	-59.79	382.55	7.78	-52.01
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017146173	0	46	-1.0	-59.46	365.07	7.63	-51.83
CC(C)COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146174	0	45	-1.0	-60.11	363.05	7.15	-52.96
CCCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146175	0	42	-1.0	-60.05	343.48	6.47	-53.58
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1Cl	REAL300017146176	0	36	-1.0	-58.09	316.00	5.30	-52.79
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017146177	0	36	-1.0	-58.72	325.76	5.57	-53.15
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C	REAL300017146178	0	39	-1.0	-61.13	320.07	5.49	-55.64
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1OC(C)C	REAL300017146179	0	45	-1.0	-60.61	359.81	7.04	-53.57
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=C1	REAL300017146180	0	39	-1.0	-59.75	306.66	5.24	-54.51
COCCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146181	0	43	-1.0	-62.93	355.61	4.94	-57.99
COCCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C	REAL300017146182	0	46	-1.0	-63.10	375.55	5.69	-57.41
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC=C1F	REAL300017146183	0	35	-1.0	-67.31	299.25	6.29	-61.02
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146184	0	43	-1.0	-66.27	360.88	5.09	-61.18
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017146185	0	47	-1.0	-62.60	375.09	4.93	-57.67
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146186	0	42	-1.0	-67.85	343.40	5.30	-62.55
CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(Br)=C1	REAL300017146187	0	35	-1.0	-59.30	299.90	6.54	-52.76
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl	REAL300017146188	0	38	-1.0	-67.70	337.17	3.30	-64.40
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146189	0	38	-1.0	-54.51	326.76	6.87	-47.64
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL300017146190	0	33	-1.0	-55.29	306.68	6.25	-49.04
CC1=CC(Br)=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146191	0	35	-1.0	-57.14	298.49	6.57	-50.57
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1C	REAL300017146192	0	40	-1.0	-71.91	312.20	7.67	-64.24
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146193	0	38	-1.0	-65.52	331.10	6.44	-59.08
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146194	0	41	-1.0	-71.31	338.49	3.47	-67.84
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F	REAL300017146195	0	36	-1.0	-52.78	303.82	6.94	-45.84
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C(C#N)=C1	REAL300017146196	0	33	-1.0	-59.24	306.71	6.25	-52.99
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146197	0	48	-1.0	-62.13	383.16	7.20	-54.93
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017146198	0	44	-1.0	-61.95	379.10	3.28	-58.67
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146199	0	40	-1.0	-62.44	347.26	1.62	-60.82
CC(=O)NCCC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017146200	0	42	-1.0	-68.16	364.91	4.35	-63.81
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])O1	REAL300017146201	0	35	-1.0	-50.82	304.43	4.40	-46.42
CC1=NC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017146202	0	34	-1.0	-44.11	287.59	3.35	-40.76
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017146203	0	34	-1.0	-81.50	285.10	6.96	-74.54
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017146204	0	35	-1.0	-62.79	329.76	7.32	-55.47
CCOC(=O)C1=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C(C)N1	REAL300017146205	0	45	-1.0	-55.24	356.29	5.18	-50.06
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017146206	0	32	-1.0	-64.79	283.32	6.14	-58.65
CC1=NC(C2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])S2)=CS1	REAL300017146207	0	38	-1.0	-46.70	341.64	5.31	-41.39
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017146208	0	52	-1.0	-59.89	404.69	9.05	-50.84
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017146209	0	42	-1.0	-64.46	367.39	5.00	-59.46
COC(=O)C1=CC=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146210	0	41	-1.0	-70.25	332.59	6.61	-63.64
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017146211	0	34	-1.0	-50.31	300.14	6.90	-43.41
COC1=CC(F)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1OC	REAL300017146212	0	40	-1.0	-60.01	332.45	4.67	-55.34
COC1=CC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1OC	REAL300017146213	0	43	-1.0	-63.25	336.40	5.14	-58.11
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017146214	0	34	-1.0	-65.50	297.25	7.30	-58.20
CC1=CC2=CC=CN=C2C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146215	0	40	-1.0	-69.26	329.56	7.18	-62.08
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017146216	0	35	-1.0	-56.35	298.41	5.41	-50.94
CN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(N)=O	REAL300017146217	0	37	-1.0	-46.73	304.91	0.90	-45.83
CC1=CC(Cl)=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146218	0	35	-1.0	-57.29	293.93	6.46	-50.83
CCOC(=O)C1CCCN1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146219	0	43	-1.0	-70.90	347.60	6.02	-64.88
CNC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CN1C	REAL300017146220	0	40	-1.0	-47.94	326.98	2.37	-45.57
COC1=CC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=C1	REAL300017146221	0	42	-1.0	-58.18	318.05	5.98	-52.20
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017146222	0	40	-1.0	-64.10	336.21	4.96	-59.14
COC(=O)C1=CC=C(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146223	0	41	-1.0	-64.43	348.74	6.93	-57.50
COC(=O)C1CCN(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])CC1	REAL300017146224	0	43	-1.0	-62.16	338.63	5.03	-57.13
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017146225	0	43	-1.0	-62.00	345.63	5.58	-56.42
COC(=O)C1=CC=CC(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146226	0	41	-1.0	-72.04	350.76	6.95	-65.09
CCOC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])O1	REAL300017146227	0	38	-1.0	-51.29	326.29	5.33	-45.96
COC(=O)CCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146228	0	45	-1.0	-62.60	377.44	6.52	-56.08
COC1=CC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C	REAL300017146229	0	42	-1.0	-62.11	327.35	5.98	-56.13
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017146230	0	36	-1.0	-70.55	305.74	5.73	-64.82
CCOC(=O)CCCS(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146231	0	40	-1.0	-71.05	335.16	5.79	-65.26
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017146232	0	35	-1.0	-47.29	294.02	6.34	-40.95
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017146233	0	34	-1.0	-50.25	304.71	7.01	-43.24
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146234	0	37	-1.0	-72.95	295.38	7.16	-65.79
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017146235	0	34	-1.0	-51.25	306.71	6.55	-44.70
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Br)C=CS1	REAL300017146236	0	29	-1.0	-62.94	283.46	5.12	-57.82
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017146237	0	36	-1.0	-56.93	302.33	5.67	-51.26
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C2=CC=CN=C2C=C1	REAL300017146238	0	40	-1.0	-49.95	308.72	5.89	-44.06
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017146239	0	34	-1.0	-66.11	307.66	4.93	-61.18
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017146240	0	40	-1.0	-60.95	333.49	4.64	-56.31
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017146241	0	31	-1.0	-52.80	292.98	4.52	-48.28
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017146242	0	34	-1.0	-53.45	301.98	6.13	-47.32
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017146243	0	34	-1.0	-52.69	314.89	6.57	-46.12
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146244	0	41	-1.0	-68.21	354.90	3.97	-64.24
CCN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017146245	0	37	-1.0	-58.13	317.72	6.18	-51.95
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017146246	0	34	-1.0	-60.08	293.75	6.69	-53.39
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017146247	0	34	-1.0	-53.29	305.14	6.18	-47.11
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017146248	0	39	-1.0	-62.18	341.55	6.14	-56.04
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017146249	0	34	-1.0	-52.58	304.72	7.00	-45.58
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017146250	0	46	-1.0	-61.45	381.36	8.71	-52.74
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F	REAL300017146251	0	40	-1.0	-64.53	347.46	2.19	-62.34
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F	REAL300017146251	1	39	-2.0	-104.28	344.03	2.26	-102.02
CCC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146252	0	40	-1.0	-66.62	333.21	6.69	-59.93
CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])CC1	REAL300017146253	0	45	-1.0	-58.63	354.82	4.16	-54.47
COC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C2=CC=C(Cl)N=C2C=C1	REAL300017146254	0	41	-1.0	-61.81	342.95	6.44	-55.37
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017146255	0	42	-1.0	-58.67	355.13	6.99	-51.68
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C2NC=CC=C12	REAL300017146256	0	35	-1.0	-69.68	293.38	3.93	-65.75
CC(C)CCN(CCC(C)C)S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146257	0	54	-1.0	-60.68	404.56	8.26	-52.42
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1	REAL300017146258	0	40	-1.0	-64.97	347.62	2.07	-62.90
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC(F)=C1	REAL300017146259	0	35	-1.0	-66.13	302.35	6.36	-59.77
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1	REAL300017146260	0	38	-1.0	-67.44	335.59	2.99	-64.45
CCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C2=CC=CC=C12	REAL300017146261	0	45	-1.0	-62.25	355.01	7.78	-54.47
CCOC1=CC=C(C)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146262	0	42	-1.0	-52.92	335.00	6.26	-46.66
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017146263	0	37	-1.0	-68.51	318.42	5.60	-62.91
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017146264	0	39	-1.0	-52.39	323.45	5.71	-46.68
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017146265	0	34	-1.0	-60.67	314.89	6.57	-54.10
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL300017146266	0	33	-1.0	-59.82	287.02	5.62	-54.20
CCOCCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146267	0	46	-1.0	-62.92	377.46	5.91	-57.01
CCCCCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146268	0	48	-1.0	-59.85	386.48	8.03	-51.82
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017146269	0	34	-1.0	-74.82	280.73	6.79	-68.03
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1F	REAL300017146270	0	38	-1.0	-57.02	329.80	6.12	-50.90
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C(Cl)C=C1Cl	REAL300017146271	0	38	-1.0	-54.74	343.59	6.81	-47.93
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146272	0	42	-1.0	-72.15	350.47	6.05	-66.10
COC(=O)CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017146273	0	38	-1.0	-65.00	338.12	6.04	-58.96
COC(=O)C1=CSC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146274	0	35	-1.0	-63.86	319.79	5.16	-58.70
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146275	0	44	-1.0	-58.76	346.33	6.49	-52.27
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1Cl	REAL300017146276	0	38	-1.0	-56.37	337.79	6.48	-49.89
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1C	REAL300017146277	0	41	-1.0	-61.31	340.82	6.62	-54.69
COC(=O)C1=CC=C(F)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146278	0	38	-1.0	-66.89	328.49	6.10	-60.79
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017146279	0	42	-1.0	-50.87	314.61	7.08	-43.79
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017146280	0	38	-1.0	-65.26	316.65	7.21	-58.05
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=CC(Br)=C1	REAL300017146281	0	31	-1.0	-55.44	286.94	4.26	-51.18
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017146282	0	36	-1.0	-56.47	327.01	6.91	-49.56
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2COCC2=C1	REAL300017146283	0	37	-1.0	-61.15	306.11	4.73	-56.42
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017146284	0	37	-1.0	-41.00	313.14	0.04	-40.96
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C2S1	REAL300017146285	0	46	-1.0	-58.99	383.50	7.39	-51.60
COC(=O)CC1(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])CC1	REAL300017146286	0	41	-1.0	-53.82	332.19	5.44	-48.38
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146287	0	37	-1.0	-51.22	322.84	4.95	-46.27
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C(F)C=C1F	REAL300017146288	0	35	-1.0	-56.25	300.39	6.15	-50.10
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146289	0	39	-1.0	-64.94	335.76	6.60	-58.34
CC(C)N1N=CC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C21	REAL300017146290	0	44	-1.0	-60.94	360.77	6.97	-53.97
CCCCCCN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(=O)NC1=O	REAL300017146291	0	50	-1.0	-58.42	405.61	6.33	-52.09
CC1=CN(C2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C2F)N=C1	REAL300017146292	0	42	-1.0	-65.77	355.09	7.47	-58.30
COC(=O)C1=CC(OC)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017146293	0	39	-1.0	-64.39	345.48	4.59	-59.80
CCS(=O)(=O)NCCS(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146294	0	39	-1.0	-70.13	336.38	0.34	-69.79
CC1=CC(F)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1F	REAL300017146295	0	35	-1.0	-60.11	300.48	6.17	-53.94
CC1=CC(Cl)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017146296	0	37	-1.0	-61.80	320.72	6.94	-54.86
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)O1	REAL300017146297	0	29	-1.0	-48.49	269.26	4.30	-44.19
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])OC2=CC=C(F)C=C12	REAL300017146298	0	38	-1.0	-58.39	329.19	6.65	-51.74
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017146299	0	29	-1.0	-54.79	293.04	5.55	-49.24
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017146300	0	35	-1.0	-58.12	315.64	6.96	-51.16
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017146301	0	35	-1.0	-57.79	325.94	7.40	-50.39
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C2=CC(Cl)=CC=C2S1	REAL300017146302	0	38	-1.0	-50.39	327.41	7.43	-42.96
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC2=CC=C(Cl)C=C21	REAL300017146303	0	35	-1.0	-57.88	318.81	7.23	-50.65
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017146304	0	38	-1.0	-65.05	313.06	8.08	-56.97
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017146305	0	38	-1.0	-51.15	318.03	7.33	-43.82
CN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(=O)NCC(F)(F)F	REAL300017146306	0	43	-1.0	-47.49	367.79	3.68	-43.81
CCOC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CN1C	REAL300017146307	0	42	-1.0	-58.25	345.89	5.76	-52.49
CCOC(=O)C1CC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C2O1	REAL300017146308	0	46	-1.0	-62.23	383.62	7.68	-54.55
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1	REAL300017146309	0	38	-1.0	-61.28	335.59	2.99	-58.29
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O	REAL300017146310	0	41	-1.0	-56.35	354.65	4.54	-51.81
CN1N=CN=C1COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146311	0	45	-1.0	-65.31	377.53	7.01	-58.30
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])SC2=CC=CC(F)=C12	REAL300017146312	0	38	-1.0	-63.68	332.66	7.64	-56.04
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017146313	0	43	-1.0	-69.42	372.52	2.66	-66.76
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=C(C#N)C=C1F	REAL300017146314	0	33	-1.0	-60.55	297.44	6.02	-54.53
CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1N(C)C	REAL300017146315	0	43	-1.0	-62.10	344.69	6.08	-56.02
CN1C(Cl)=NC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146316	0	32	-1.0	-56.86	291.77	4.38	-52.48
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146317	0	37	-1.0	-62.95	318.55	6.99	-55.96
CSC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1Cl	REAL300017146318	0	36	-1.0	-57.53	325.69	6.91	-50.62
CN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])N=C1Cl	REAL300017146319	0	32	-1.0	-44.21	283.06	3.39	-40.82
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N	REAL300017146320	0	35	-1.0	-60.16	305.44	5.99	-54.17
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017146321	0	44	-1.0	-61.67	373.25	8.07	-53.60
CN(C)C1=CC=C(Br)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146322	0	40	-1.0	-60.21	329.62	6.29	-53.92
CC1=NN2C=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=NC2=C1Cl	REAL300017146323	0	37	-1.0	-54.68	332.85	5.46	-49.22
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146324	0	38	-1.0	-52.53	326.76	6.88	-45.65
CCC1=NN(C)C(CC)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146325	0	44	-1.0	-60.31	339.70	5.64	-54.67
CCC1=NOC2=NC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C12	REAL300017146326	0	39	-1.0	-41.45	323.74	2.43	-39.02
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC([N+](=O)[O-])=C1F	REAL300017146327	0	37	-1.0	-52.51	320.54	6.69	-45.82
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1	REAL300017146328	0	38	-1.0	-59.58	337.66	8.32	-51.26
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146329	0	38	-1.0	-52.06	316.61	6.46	-45.60
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017146330	0	35	-1.0	-68.39	294.56	4.22	-64.17
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017146331	0	35	-1.0	-60.88	326.86	7.30	-53.58
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O	REAL300017146332	0	40	-1.0	-78.07	348.94	3.83	-74.24
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017146333	0	31	-1.0	-52.85	289.12	4.41	-48.44
COC(=O)C1CCCCC1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146334	0	44	-1.0	-72.70	339.86	6.89	-65.81
COC(=O)C1(C2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C2)CC1	REAL300017146335	0	45	-1.0	-63.88	368.49	8.06	-55.82
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN2CCCCC2=N1	REAL300017146336	0	39	-1.0	-60.76	310.46	5.40	-55.36
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(Cl)C=C1C#N	REAL300017146337	0	36	-1.0	-61.07	329.03	7.01	-54.06
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017146338	0	38	-1.0	-56.75	338.78	3.50	-53.25
COC1=CC(Br)=C(F)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146339	0	36	-1.0	-60.12	322.81	6.03	-54.09
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017146340	0	41	-1.0	-56.83	328.85	8.04	-48.79
CCC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C(C(=O)OC)O1	REAL300017146341	0	41	-1.0	-54.03	340.46	4.85	-49.18
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017146342	0	49	-1.0	-64.55	384.50	7.40	-57.15
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=C1F	REAL300017146343	0	39	-1.0	-57.29	312.08	5.29	-52.00
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017146344	0	52	-1.0	-72.47	386.07	7.08	-65.39
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017146345	0	46	-1.0	-67.71	365.92	5.92	-61.79
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017146346	0	43	-1.0	-64.72	369.80	6.41	-58.31
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146347	0	40	-1.0	-49.18	338.23	7.04	-42.14
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1(C#N)CCCCC1	REAL300017146348	0	42	-1.0	-74.68	325.19	6.42	-68.26
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1(C)CCCCC1	REAL300017146349	0	44	-1.0	-64.59	322.25	7.03	-57.56
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017146350	0	41	-1.0	-49.31	326.98	6.21	-43.10
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017146351	0	35	-1.0	-51.84	300.83	3.49	-48.35
COC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1F	REAL300017146352	0	36	-1.0	-57.68	306.21	4.83	-52.85
COCCOC1=CC=C(F)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146353	0	43	-1.0	-55.41	354.22	4.97	-50.44
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146354	0	46	-1.0	-53.22	378.90	6.04	-47.18
CC(C)C1=CC=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146355	0	41	-1.0	-49.52	311.16	6.43	-43.09
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017146356	0	46	-1.0	-50.68	378.36	8.20	-42.48
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C2O1	REAL300017146357	0	47	-1.0	-57.96	393.75	8.12	-49.84
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146358	0	44	-1.0	-70.02	354.46	7.53	-62.49
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017146359	0	32	-1.0	-52.04	298.50	6.32	-45.72
CC1=C(Cl)SC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146360	0	32	-1.0	-42.17	291.18	4.99	-37.18
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(F)=C1	REAL300017146361	0	36	-1.0	-59.67	303.22	4.76	-54.91
CC1=CC=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1[N+](=O)[O-]	REAL300017146362	0	40	-1.0	-76.42	318.81	8.18	-68.24
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017146363	0	38	-1.0	-63.06	331.09	7.21	-55.85
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017146364	0	42	-1.0	-44.67	345.19	7.31	-37.36
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146365	0	40	-1.0	-65.36	337.19	3.71	-61.65
CN(C)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146366	0	40	-1.0	-61.86	319.50	5.80	-56.06
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017146367	0	38	-1.0	-47.83	310.60	5.31	-42.52
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017146369	0	35	-1.0	-61.70	302.35	6.30	-55.40
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017146370	0	35	-1.0	-54.88	322.94	6.87	-48.01
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017146371	0	35	-1.0	-55.57	312.51	6.46	-49.11
CC1=CC(Br)=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146372	0	35	-1.0	-60.04	313.21	6.72	-53.32
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146373	0	43	-1.0	-58.91	341.40	3.83	-55.08
CSC1=CC=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146374	0	36	-1.0	-64.68	299.06	6.13	-58.55
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146375	0	43	-1.0	-66.07	346.47	4.43	-61.64
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017146376	0	44	-1.0	-48.66	358.59	4.49	-44.17
COC1=C(F)C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017146377	0	38	-1.0	-51.68	330.92	6.18	-45.50
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017146378	0	42	-1.0	-59.31	361.64	4.83	-54.48
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017146379	0	43	-1.0	-68.89	369.35	7.26	-61.63
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(OC)=C1	REAL300017146380	0	42	-1.0	-60.56	350.62	6.05	-54.51
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146381	0	35	-1.0	-58.41	304.74	6.61	-51.80
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017146382	0	40	-1.0	-55.68	317.07	6.37	-49.31
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017146383	0	40	-1.0	-69.34	333.83	6.79	-62.55
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017146384	0	38	-1.0	-70.22	310.59	1.83	-68.39
CN1C(=O)N(C)C2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C21	REAL300017146385	0	42	-1.0	-49.03	342.68	5.64	-43.39
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017146386	0	37	-1.0	-65.56	318.38	5.61	-59.95
COC1=CC(F)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(F)=C1	REAL300017146387	0	36	-1.0	-63.36	306.18	4.93	-58.43
CCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=C1	REAL300017146388	0	42	-1.0	-49.70	325.04	5.48	-44.22
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146389	0	40	-1.0	-62.21	346.75	1.60	-60.61
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146390	0	41	-1.0	-61.11	329.66	6.92	-54.19
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017146391	0	36	-1.0	-62.78	305.58	5.64	-57.14
CSC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146392	0	36	-1.0	-60.34	310.83	6.47	-53.87
CCCOC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146393	0	44	-1.0	-59.15	368.21	7.81	-51.34
CCC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146394	0	42	-1.0	-69.16	347.04	5.13	-64.03
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017146395	0	38	-1.0	-66.45	335.01	7.31	-59.14
CCN(CC1=CC=CC=C1)S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146396	0	43	-1.0	-63.58	339.59	7.22	-56.36
CCN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])N=C1C	REAL300017146397	0	38	-1.0	-50.13	308.47	4.37	-45.76
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017146398	0	31	-1.0	-51.77	288.59	4.36	-47.41
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017146399	0	38	-1.0	-52.25	306.97	4.49	-47.76
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017146400	0	37	-1.0	-60.79	299.94	5.62	-55.17
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017146401	0	44	-1.0	-51.04	358.56	6.78	-44.26
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017146402	0	32	-1.0	-59.37	279.83	5.52	-53.85
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017146403	0	32	-1.0	-59.92	295.05	6.08	-53.84
CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(F)(F)F	REAL300017146404	0	38	-1.0	-61.53	324.55	6.95	-54.58
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017146405	0	38	-1.0	-59.03	346.24	6.29	-52.74
CC1=NN(C)C2=NC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C12	REAL300017146406	0	40	-1.0	-57.17	336.90	5.17	-52.00
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017146407	0	35	-1.0	-64.67	320.54	6.92	-57.75
CC1=NOC2=NC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C12	REAL300017146408	0	36	-1.0	-58.68	310.29	2.41	-56.27
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017146409	0	41	-1.0	-63.44	351.67	8.27	-55.17
COCC1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146410	0	39	-1.0	-64.11	325.22	5.15	-58.96
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017146411	0	34	-1.0	-61.23	306.65	6.55	-54.68
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C(C(=O)OC)S1	REAL300017146412	0	41	-1.0	-52.46	354.71	5.50	-46.96
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146413	0	38	-1.0	-54.97	316.43	6.42	-48.55
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017146414	0	35	-1.0	-64.06	307.42	6.71	-57.35
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017146415	0	44	-1.0	-75.38	366.70	3.93	-71.45
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017146416	0	39	-1.0	-62.88	339.94	6.05	-56.83
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017146417	0	32	-1.0	-58.07	297.72	6.40	-51.67
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CN=C21	REAL300017146418	0	40	-1.0	-47.85	331.84	2.19	-45.66
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146419	0	37	-2.0	-120.16	307.61	5.85	-114.31
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017146420	0	34	-2.0	-116.38	315.19	6.50	-109.88
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017146421	0	41	-2.0	-99.80	355.00	4.57	-95.23
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146422	0	42	-2.0	-120.71	355.62	7.24	-113.47
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146423	0	41	-2.0	-124.03	346.47	6.70	-117.33
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1CC(=O)[O-]	REAL300017146424	0	41	-2.0	-121.44	349.02	6.11	-115.33
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017146425	0	40	-2.0	-130.53	317.45	6.33	-124.20
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146426	0	38	-2.0	-128.01	314.95	4.56	-123.45
COC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017146427	0	42	-2.0	-106.68	354.15	5.75	-100.93
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017146428	0	45	-2.0	-100.53	375.88	7.09	-93.44
CCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017146429	0	41	-2.0	-127.37	348.06	6.98	-120.39
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1	REAL300017146430	0	31	-2.0	-111.80	302.16	5.60	-106.20
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017146431	0	31	-2.0	-102.20	282.75	4.39	-97.81
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017146432	0	34	-2.0	-115.94	299.62	5.12	-110.82
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017146433	0	40	-2.0	-111.80	338.08	5.70	-106.10
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017146434	0	44	-2.0	-104.34	378.69	7.25	-97.09
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017146435	0	38	-2.0	-101.91	346.05	6.82	-95.09
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017146436	0	41	-2.0	-103.78	350.11	7.00	-96.78
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017146437	0	47	-2.0	-105.84	392.56	7.93	-97.91
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017146438	0	34	-2.0	-98.63	323.61	6.77	-91.86
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017146439	0	34	-2.0	-109.59	320.03	6.78	-102.81
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1	REAL300017146440	0	31	-2.0	-106.09	303.07	5.27	-100.82
CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017146441	0	40	-2.0	-107.04	324.64	7.12	-99.92
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146442	0	37	-2.0	-106.04	306.24	6.51	-99.53
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017146443	0	34	-2.0	-101.50	320.25	6.61	-94.89
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017146444	0	34	-2.0	-100.46	305.37	6.06	-94.40
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017146445	0	34	-2.0	-99.31	304.75	6.34	-92.97
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017146446	0	34	-2.0	-102.14	303.44	6.04	-96.10
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146447	0	37	-2.0	-121.70	316.37	6.25	-115.45
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017146448	0	34	-2.0	-100.07	316.63	6.45	-93.62
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017146449	0	34	-2.0	-97.80	314.28	6.37	-91.43
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1F	REAL300017146450	0	37	-2.0	-116.30	322.48	6.65	-109.65
CCOC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1F	REAL300017146451	0	41	-1.0	-56.77	351.67	7.04	-49.73
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017146452	0	40	-1.0	-55.83	327.97	5.53	-50.30
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017146453	0	32	-1.0	-58.92	282.82	5.84	-53.08
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146454	0	51	-1.0	-58.67	398.78	7.44	-51.23
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017146455	0	35	-1.0	-62.27	320.99	7.15	-55.12
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017146456	0	33	-1.0	-55.38	297.12	6.17	-49.21
CC(=O)NC1=CC(F)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1Cl	REAL300017146457	0	39	-1.0	-60.19	343.85	5.03	-55.16
CC1CC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C2O1	REAL300017146458	0	40	-1.0	-60.18	327.07	6.04	-54.14
COC1=CC(Cl)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1Cl	REAL300017146459	0	36	-1.0	-57.92	321.89	5.64	-52.28
CCC1=CC=CC(CC)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146460	0	44	-1.0	-43.66	312.97	7.61	-36.05
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146461	0	44	-1.0	-53.47	345.64	3.36	-50.11
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CS1	REAL300017146462	0	35	-1.0	-53.37	309.81	4.41	-48.96
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146463	0	41	-1.0	-54.25	348.70	7.35	-46.90
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017146464	0	43	-1.0	-57.65	377.30	8.87	-48.78
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017146465	0	38	-1.0	-60.09	339.85	6.23	-53.86
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017146466	0	38	-1.0	-58.79	356.56	6.75	-52.04
COC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1C	REAL300017146467	0	41	-1.0	-59.57	327.77	6.49	-53.08
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017146468	0	34	-1.0	-53.00	320.03	6.74	-46.26
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146469	0	36	-1.0	-54.03	322.03	6.31	-47.72
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146470	0	44	-1.0	-61.69	342.76	5.79	-55.90
CCOC(=O)N1CCC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])CC1	REAL300017146471	0	46	-1.0	-68.38	362.42	5.38	-63.00
CC1=NC(C2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C2)=CO1	REAL300017146472	0	41	-1.0	-65.67	346.48	4.50	-61.17
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017146473	0	31	-1.0	-52.57	297.64	4.52	-48.05
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017146474	0	35	-1.0	-55.62	294.59	5.97	-49.65
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017146475	0	35	-1.0	-61.34	296.18	4.09	-57.25
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017146476	0	40	-1.0	-61.11	323.85	6.06	-55.05
COC1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146477	0	36	-1.0	-62.23	305.92	5.07	-57.16
COC(=O)C1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C2=CC=CC=C2S1	REAL300017146478	0	41	-1.0	-50.20	338.04	7.23	-42.97
COC(=O)CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146479	0	41	-1.0	-67.26	347.60	6.90	-60.36
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017146480	0	39	-1.0	-64.03	316.04	7.37	-56.66
CC1=CC=C(N2C=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=N2)C=C1	REAL300017146481	0	42	-1.0	-47.77	344.90	6.40	-41.37
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017146482	0	50	-1.0	-48.35	402.40	6.83	-41.52
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017146483	0	50	-1.0	-64.73	408.66	7.59	-57.14
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017146484	0	47	-1.0	-62.44	387.41	6.59	-55.85
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017146485	0	34	-1.0	-37.98	301.45	5.14	-32.84
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C21	REAL300017146486	0	43	-1.0	-81.21	350.98	6.57	-74.64
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017146487	0	32	-1.0	-56.27	293.39	6.33	-49.94
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017146488	0	32	-1.0	-54.65	306.62	6.52	-48.13
COC1=CC(C)=CC(C)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146489	0	42	-1.0	-52.73	323.24	6.61	-46.12
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1C#N	REAL300017146490	0	36	-1.0	-58.10	310.45	6.34	-51.76
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1F	REAL300017146491	0	38	-1.0	-57.15	329.77	6.13	-51.02
COC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146492	0	36	-1.0	-64.77	313.02	5.95	-58.82
COC1=CC=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146493	0	39	-1.0	-65.79	307.41	5.26	-60.53
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017146494	0	33	-1.0	-55.11	310.96	6.34	-48.77
COC1=CC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1Cl	REAL300017146495	0	39	-1.0	-62.89	323.23	5.79	-57.10
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017146496	0	38	-1.0	-43.64	338.09	5.61	-38.03
CC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1F	REAL300017146497	0	39	-1.0	-62.20	329.29	4.41	-57.79
COC1=CC(Cl)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1OC	REAL300017146498	0	40	-1.0	-58.42	335.07	4.99	-53.43
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017146499	0	36	-1.0	-58.40	315.95	5.09	-53.31
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017146500	0	35	-1.0	-56.90	314.82	6.50	-50.40
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C	REAL300017146501	0	43	-1.0	-62.16	362.80	2.42	-59.74
CCOC(=O)C1=CC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C2S1	REAL300017146502	0	44	-1.0	-61.34	384.67	8.47	-52.87
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(CC#N)=C1	REAL300017146503	0	36	-1.0	-68.78	312.40	6.59	-62.19
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(Br)=C1	REAL300017146504	0	36	-1.0	-57.41	307.92	5.17	-52.24
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017146505	0	37	-1.0	-62.69	326.95	1.05	-61.64
CC1=CC2=C(C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-])OCO2	REAL300017146506	0	38	-1.0	-62.54	303.87	4.62	-57.92
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146507	0	38	-1.0	-45.25	314.25	5.94	-39.31
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017146508	0	32	-1.0	-54.75	293.21	6.29	-48.46
CC1=CC(F)=CC(C)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146509	0	38	-1.0	-52.46	298.01	6.91	-45.55
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017146510	0	32	-1.0	-57.82	295.21	6.39	-51.43
COC1=CC2=C(C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-])OCC(=O)N2	REAL300017146511	0	42	-1.0	-65.58	347.08	2.67	-62.91
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)S1	REAL300017146512	0	30	-1.0	-55.46	281.08	4.98	-50.48
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017146513	0	33	-1.0	-63.14	293.52	4.01	-59.13
COC1=CN=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146514	0	35	-1.0	-59.35	295.19	2.92	-56.43
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017146515	0	32	-1.0	-58.82	294.14	6.07	-52.75
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1OC	REAL300017146516	0	42	-1.0	-60.58	352.53	6.16	-54.42
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017146517	0	36	-1.0	-62.89	321.75	2.73	-60.16
CCOC1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146518	0	39	-1.0	-61.05	321.52	5.65	-55.40
CC1(C)CC2=CC=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=C2O1	REAL300017146519	0	43	-1.0	-66.70	346.45	6.86	-59.84
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017146520	0	36	-1.0	-58.89	327.15	6.62	-52.27
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017146521	0	34	-2.0	-112.95	317.31	6.71	-106.24
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146522	0	38	-2.0	-126.79	324.15	5.96	-120.83
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017146523	0	35	-2.0	-121.14	307.73	4.06	-117.08
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017146524	0	38	-2.0	-104.76	329.99	7.28	-97.48
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017146525	0	34	-2.0	-117.08	306.78	6.40	-110.68
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017146526	0	40	-2.0	-104.87	342.68	7.60	-97.27
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017146527	0	34	-2.0	-115.79	302.33	6.03	-109.76
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017146528	0	37	-2.0	-107.95	321.29	6.79	-101.16
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017146529	0	38	-2.0	-126.85	326.21	6.08	-120.77
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017146530	0	38	-2.0	-103.88	330.17	6.29	-97.59
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017146531	0	38	-2.0	-102.88	336.24	6.35	-96.53
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017146532	0	34	-2.0	-99.19	302.14	6.03	-93.16
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017146533	0	34	-2.0	-100.18	311.41	6.40	-93.78
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146534	0	37	-2.0	-107.85	321.66	6.64	-101.21
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017146535	0	42	-2.0	-103.31	362.81	7.42	-95.89
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017146536	0	34	-2.0	-105.78	308.10	6.07	-99.71
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017146537	0	40	-2.0	-110.13	335.72	7.18	-102.95
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017146538	0	36	-2.0	-96.46	327.15	6.67	-89.79
COC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017146539	0	38	-2.0	-103.04	332.03	6.40	-96.64
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017146540	0	34	-2.0	-99.53	315.14	6.50	-93.03
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017146541	0	37	-2.0	-106.16	320.77	6.58	-99.58
CC1=CC(F)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017146542	0	37	-2.0	-115.62	317.59	6.57	-109.05
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1Cl	REAL300017146543	0	37	-2.0	-118.28	323.55	6.90	-111.38
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017146544	0	37	-2.0	-104.40	327.17	6.89	-97.51
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146545	0	37	-2.0	-98.21	317.74	6.89	-91.32
COC1=CC(Cl)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017146546	0	38	-2.0	-123.03	332.00	6.41	-116.62
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017146547	0	38	-2.0	-99.34	340.81	6.45	-92.89
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017146548	0	36	-2.0	-102.27	311.75	6.94	-95.33
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017146549	0	31	-2.0	-101.31	289.31	5.11	-96.20
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017146550	0	37	-2.0	-111.45	320.80	6.76	-104.69
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017146551	0	36	-2.0	-122.11	325.12	7.08	-115.03
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=C1CC(=O)[O-]	REAL300017146552	0	46	-2.0	-106.65	355.40	8.60	-98.05
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017146553	0	36	-2.0	-107.67	312.25	7.63	-100.04
CC(C)(C)C1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C(C(=O)[O-])S1	REAL300017146554	0	43	-2.0	-121.98	345.21	7.25	-114.73
CC1=C(Cl)C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017146555	0	37	-2.0	-102.54	332.81	7.07	-95.47
CC1=C(F)C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017146556	0	37	-2.0	-101.42	324.08	6.67	-94.75
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017146557	0	40	-2.0	-112.91	339.56	8.14	-104.77
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017146558	0	33	-1.0	-59.06	296.52	5.99	-53.07
CC1=CC=C(C#N)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146559	0	36	-1.0	-64.83	298.60	6.32	-58.51
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(=O)N(C)C	REAL300017146560	0	46	-1.0	-60.51	371.31	5.43	-55.08
CC1CC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC(Cl)=C2O1	REAL300017146561	0	40	-1.0	-57.20	343.97	6.54	-50.66
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017146562	0	37	-1.0	-55.22	317.31	6.75	-48.47
CC1=CC=C(Br)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146563	0	35	-1.0	-59.93	299.90	6.54	-53.39
COC(=O)C1=COC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146564	0	35	-1.0	-47.81	304.72	4.29	-43.52
COC1=CC=CC=C1N1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=N1	REAL300017146565	0	43	-1.0	-64.16	356.97	6.17	-57.99
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017146566	0	34	-1.0	-59.32	302.42	4.90	-54.42
CC(=O)N(C)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146567	0	42	-1.0	-68.85	348.93	6.10	-62.75
COC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])SC=C1	REAL300017146568	0	33	-1.0	-69.53	294.91	3.89	-65.64
CC(=O)NC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1C	REAL300017146569	0	42	-1.0	-77.09	341.46	5.09	-72.00
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCCC(F)(F)F	REAL300017146570	0	34	-1.0	-66.30	297.15	5.21	-61.09
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017146571	0	37	-1.0	-64.88	317.29	5.60	-59.28
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017146572	0	38	-1.0	-61.02	310.07	3.21	-57.81
CN1CCCC2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C21	REAL300017146573	0	44	-1.0	-63.10	344.77	6.01	-57.09
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017146574	0	34	-1.0	-56.52	305.68	4.73	-51.79
CC1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146575	0	35	-1.0	-60.23	297.85	6.44	-53.79
COC1=CC=CC(OC)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146576	0	40	-1.0	-69.76	321.26	5.86	-63.90
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CN=C1Cl	REAL300017146577	0	34	-1.0	-54.52	300.83	4.66	-49.86
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017146578	0	38	-1.0	-62.00	321.88	4.51	-57.49
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017146579	0	31	-1.0	-36.63	283.84	4.58	-32.05
CC(C)(C)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017146580	0	41	-1.0	-59.03	341.75	7.08	-51.95
CC1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1C#N	REAL300017146581	0	36	-1.0	-62.53	300.22	6.10	-56.43
COC1=CC(OC)=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146582	0	40	-1.0	-62.06	326.46	3.97	-58.09
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017146583	0	33	-1.0	-60.79	297.19	6.17	-54.62
CN1C=NC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C21	REAL300017146584	0	38	-1.0	-69.72	318.69	6.79	-62.93
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017146585	0	40	-1.0	-60.05	312.08	6.27	-53.78
CCC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1CC	REAL300017146586	0	44	-1.0	-61.91	347.18	8.00	-53.91
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146587	0	40	-1.0	-52.39	316.83	7.37	-45.02
CC1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1Cl	REAL300017146588	0	35	-1.0	-60.16	295.33	6.37	-53.79
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C(C)O1	REAL300017146589	0	38	-1.0	-62.97	325.48	4.86	-58.11
CC1=C(C)SC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146590	0	35	-1.0	-45.62	294.38	5.13	-40.49
CC1=CC=CC(F)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146591	0	35	-1.0	-66.61	282.27	6.12	-60.49
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CN=C1N	REAL300017146592	0	33	-1.0	-55.71	287.42	3.41	-52.30
CCC1=NC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017146593	0	34	-1.0	-42.58	292.31	3.35	-39.23
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017146594	0	38	-1.0	-54.58	315.97	6.06	-48.52
COC(=O)C1=NSC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146595	0	34	-1.0	-46.41	292.99	3.20	-43.21
COC(=O)C1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])SC=N1	REAL300017146596	0	34	-1.0	-73.32	307.19	3.73	-69.59
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC(C)=C1F	REAL300017146597	0	38	-1.0	-56.47	314.43	6.70	-49.77
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017146598	0	40	-1.0	-75.64	329.70	3.88	-71.76
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017146599	0	43	-1.0	-59.88	330.75	3.38	-56.50
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CN1C	REAL300017146600	0	39	-1.0	-58.23	324.08	4.83	-53.40
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017146601	0	31	-1.0	-55.59	282.37	4.15	-51.44
CC1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1F	REAL300017146602	0	35	-1.0	-62.48	293.86	6.11	-56.37
CC(C)C(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146603	0	43	-1.0	-59.22	352.69	7.26	-51.96
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017146604	0	35	-1.0	-64.09	315.98	6.80	-57.29
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017146605	0	35	-1.0	-62.92	318.91	6.88	-56.04
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017146606	0	32	-1.0	-65.10	280.78	6.04	-59.06
CC1=CC(F)=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146607	0	35	-1.0	-60.57	298.32	6.18	-54.39
COC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CN=C1Cl	REAL300017146608	0	35	-1.0	-40.52	303.35	2.67	-37.85
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL300017146609	0	36	-1.0	-65.64	320.11	6.67	-58.97
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=N1	REAL300017146610	0	37	-1.0	-55.95	321.22	4.28	-51.67
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017146611	0	31	-1.0	-57.81	280.95	4.53	-53.28
COCC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146612	0	39	-1.0	-61.85	325.72	5.18	-56.67
COC1=CC(C#N)=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146613	0	37	-1.0	-60.58	316.67	5.78	-54.80
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146614	0	38	-1.0	-60.72	338.99	6.54	-54.18
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017146615	0	35	-1.0	-59.13	308.22	3.29	-55.84
CCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=N1	REAL300017146616	0	38	-1.0	-57.59	319.21	3.04	-54.55
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300017146617	0	41	-1.0	-74.61	355.68	3.64	-70.97
CC(=O)NC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1F	REAL300017146618	0	39	-1.0	-65.59	332.05	4.46	-61.13
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C21	REAL300017146619	0	46	-1.0	-78.36	363.24	7.11	-71.25
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017146620	0	35	-1.0	-61.98	295.54	4.20	-57.78
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146621	0	38	-1.0	-57.22	317.02	6.98	-50.24
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146622	0	42	-1.0	-73.36	356.63	2.90	-70.46
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C2CC1	REAL300017146623	0	49	-1.0	-66.99	382.87	7.31	-59.68
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(F)(F)F	REAL300017146624	0	41	-1.0	-61.45	355.42	6.90	-54.55
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146625	0	41	-1.0	-60.35	336.66	7.69	-52.66
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017146626	0	35	-1.0	-59.54	301.97	6.69	-52.85
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017146627	0	35	-1.0	-56.15	300.13	7.06	-49.09
COCCNC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146628	0	46	-1.0	-66.95	381.67	3.62	-63.33
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146629	0	45	-1.0	-71.78	372.34	6.98	-64.80
CCOC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1C	REAL300017146630	0	44	-1.0	-61.50	362.69	7.56	-53.94
CCOC(=O)CC1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146631	0	44	-1.0	-67.93	368.97	7.78	-60.15
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1OC	REAL300017146632	0	43	-1.0	-60.41	363.40	5.41	-55.00
CCOC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C(F)C=C1C	REAL300017146633	0	44	-1.0	-60.08	366.18	7.57	-52.51
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017146634	0	38	-1.0	-62.18	334.16	7.58	-54.60
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146635	0	41	-1.0	-66.27	350.35	7.03	-59.24
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017146636	0	42	-1.0	-65.05	344.31	8.85	-56.20
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146637	0	46	-1.0	-61.64	389.27	3.22	-58.42
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC=C1Br	REAL300017146638	0	35	-1.0	-63.20	310.10	6.79	-56.41
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CN1C	REAL300017146639	0	44	-1.0	-54.45	364.92	5.94	-48.51
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017146640	0	36	-1.0	-64.79	315.68	6.22	-58.57
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017146641	0	35	-1.0	-62.27	304.29	6.36	-55.91
CC1=NC(Cl)=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146642	0	34	-1.0	-54.02	289.77	4.58	-49.44
CC1=NC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C(Br)N1C	REAL300017146643	0	35	-1.0	-64.45	316.75	4.90	-59.55
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017146644	0	33	-1.0	-52.83	293.57	4.28	-48.55
COC(=O)C(C)(C)CS(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146645	0	40	-1.0	-58.30	319.26	5.42	-52.88
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146646	0	45	-1.0	-67.95	364.91	6.31	-61.64
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(F)=C1	REAL300017146647	0	38	-1.0	-58.07	328.50	6.12	-51.95
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146648	0	43	-1.0	-64.61	366.32	5.05	-59.56
CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(=O)OC(C)C	REAL300017146649	0	47	-1.0	-61.73	382.93	8.27	-53.46
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146650	0	44	-1.0	-63.60	374.32	4.67	-58.93
COC(=O)C1(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])CCCC1	REAL300017146651	0	44	-1.0	-56.07	338.05	6.57	-49.50
COCC1=CC(Cl)=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146652	0	39	-1.0	-58.64	339.31	5.60	-53.04
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1C(F)(F)F	REAL300017146653	0	38	-1.0	-56.64	324.95	6.96	-49.68
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017146654	0	43	-1.0	-59.43	376.22	8.83	-50.60
COC(=O)CC1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146655	0	41	-1.0	-68.27	347.11	6.87	-61.40
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC12CCC(CC1)C2	REAL300017146656	0	42	-1.0	-66.00	321.15	6.94	-59.06
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=CC=C1Br	REAL300017146657	0	38	-1.0	-64.46	334.66	7.55	-56.91
COC(=O)C1(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])CCC1	REAL300017146658	0	41	-1.0	-48.72	329.50	5.35	-43.37
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017146659	0	32	-1.0	-53.97	301.32	5.62	-48.35
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146660	0	45	-1.0	-66.42	377.35	5.73	-60.69
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146661	0	48	-1.0	-64.48	399.19	6.66	-57.82
COC(=O)C1(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])CCCCC1	REAL300017146662	0	47	-1.0	-68.60	350.05	7.57	-61.03
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146663	0	40	-1.0	-68.11	337.79	6.33	-61.78
CN1C=C([N+](=O)[O-])C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=N1	REAL300017146664	0	34	-1.0	-72.68	301.18	4.24	-68.44
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CNC2=CC=CC=C12	REAL300017146665	0	36	-1.0	-62.83	301.74	5.36	-57.47
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-])=C2	REAL300017146666	0	45	-1.0	-65.35	367.26	9.21	-56.14
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017146667	0	35	-1.0	-62.42	327.86	7.33	-55.09
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017146668	0	35	-1.0	-62.79	318.74	6.91	-55.88
COC1=CC=C(Br)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1F	REAL300017146669	0	36	-1.0	-62.20	313.11	5.40	-56.80
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146670	0	42	-1.0	-62.29	344.33	7.84	-54.45
CC(C)(CCS(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-])C1CC1	REAL300017146671	0	44	-1.0	-63.78	336.45	7.01	-56.77
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017146672	0	36	-1.0	-62.44	318.64	7.16	-55.28
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCCC1=CC=CC=C1	REAL300017146673	0	41	-1.0	-65.71	338.92	7.85	-57.86
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017146674	0	34	-2.0	-104.10	312.83	6.09	-98.01
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C(C(N)=O)O1	REAL300017146675	0	36	-1.0	-67.43	307.86	1.04	-66.39
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1OC	REAL300017146676	0	45	-2.0	-117.08	374.36	6.75	-110.33
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146677	0	38	-2.0	-105.76	324.29	5.94	-99.82
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017146678	0	34	-2.0	-107.92	300.22	5.97	-101.95
CCCC1=CC=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146679	0	41	-1.0	-50.42	315.42	6.88	-43.54
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017146680	0	41	-1.0	-64.60	332.30	6.26	-58.34
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC=C1C(F)F	REAL300017146681	0	32	-1.0	-62.16	273.48	5.32	-56.84
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017146682	0	38	-1.0	-62.48	323.84	7.14	-55.34
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146683	0	48	-1.0	-62.47	378.13	7.95	-54.52
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017146684	0	37	-1.0	-62.25	300.00	5.73	-56.52
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C21	REAL300017146685	0	52	-1.0	-68.67	397.60	7.93	-60.74
COC(=O)C1=CN(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146686	0	39	-1.0	-61.28	335.03	5.74	-55.54
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1	REAL300017146687	0	46	-1.0	-61.38	366.04	5.53	-55.85
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017146688	0	47	-1.0	-80.72	378.16	8.04	-72.68
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C21	REAL300017146689	0	46	-1.0	-81.27	371.29	7.39	-73.88
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017146690	0	39	-1.0	-51.13	312.87	4.28	-46.85
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=NN1C1CCC1	REAL300017146691	0	39	-1.0	-48.93	313.43	4.59	-44.34
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017146692	0	42	-1.0	-47.85	335.51	5.30	-42.55
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017146693	0	36	-3.0	-180.70	324.22	6.48	-174.22
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146694	0	38	-2.0	-107.85	323.21	5.28	-102.57
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017146695	0	34	-3.0	-192.00	302.57	4.77	-187.23
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017146695	1	35	-2.0	-120.54	306.07	3.92	-116.62
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017146696	0	33	-2.0	-114.25	298.58	4.23	-110.02
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C(=O)[O-])=NN1	REAL300017146697	0	34	-2.0	-118.31	284.47	3.54	-114.77
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146698	0	37	-2.0	-126.07	310.73	6.54	-119.53
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017146699	0	31	-2.0	-105.02	296.38	4.93	-100.09
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017146700	0	38	-1.0	-46.61	329.16	5.68	-40.93
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017146701	0	38	-1.0	-62.59	321.22	2.67	-59.92
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Br)C=CO1	REAL300017146702	0	29	-1.0	-46.53	267.90	4.15	-42.38
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C2CCCCN12	REAL300017146703	0	39	-1.0	-56.28	307.68	4.79	-51.49
COC1=C(F)C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1F	REAL300017146704	0	36	-1.0	-53.64	313.35	4.92	-48.72
COC1=CC(F)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1F	REAL300017146705	0	36	-1.0	-59.62	309.44	4.83	-54.79
CCCCCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(C)C	REAL300017146706	0	57	-1.0	-60.50	444.57	10.04	-50.46
COC1=CC(C(C)C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C	REAL300017146707	0	48	-1.0	-51.98	360.94	6.46	-45.52
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146708	0	42	-1.0	-52.65	338.40	6.31	-46.34
CCOCCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(C)C	REAL300017146709	0	55	-1.0	-63.34	435.93	7.91	-55.43
CC1=CSC(C)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146710	0	35	-1.0	-58.53	284.80	5.52	-53.01
CC1CC2=CC=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=C2O1	REAL300017146711	0	40	-1.0	-66.61	326.07	6.23	-60.38
CC(C)(C)C1=NC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017146712	0	40	-1.0	-43.99	331.02	4.43	-39.56
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1	REAL300017146713	0	40	-1.0	-67.45	338.40	7.64	-59.81
COC1=C(F)C=CC(F)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146714	0	36	-1.0	-61.21	304.94	5.95	-55.26
CC1=C(Br)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C(C)S1	REAL300017146715	0	35	-1.0	-59.63	304.13	6.48	-53.15
CC1=CC(Cl)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(Br)=C1	REAL300017146716	0	35	-1.0	-60.41	309.07	7.12	-53.29
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C21	REAL300017146717	0	49	-1.0	-77.43	379.47	7.51	-69.92
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017146718	0	38	-1.0	-63.37	318.28	5.82	-57.55
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C21	REAL300017146719	0	46	-1.0	-71.36	366.91	6.98	-64.38
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC=C1Cl	REAL300017146720	0	29	-1.0	-57.00	270.43	4.75	-52.25
CN1N=C(Br)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146721	0	32	-1.0	-45.40	288.38	2.80	-42.60
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017146722	0	34	-1.0	-55.77	304.52	4.60	-51.17
CC1=NN2C=CC=NC2=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146723	0	37	-1.0	-69.97	307.57	5.44	-64.53
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1	REAL300017146724	0	41	-1.0	-59.42	311.32	5.32	-54.10
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017146725	0	36	-1.0	-59.67	323.03	5.96	-53.71
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=NON=C2C=C1	REAL300017146726	0	33	-1.0	-55.87	285.19	4.22	-51.65
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017146727	0	35	-1.0	-60.22	309.17	6.90	-53.32
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017146728	0	36	-1.0	-59.69	323.06	5.95	-53.74
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017146729	0	35	-1.0	-61.52	310.20	4.42	-57.10
CN1N=C(C2CC2)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146730	0	39	-1.0	-49.92	316.82	4.35	-45.57
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=C1F	REAL300017146731	0	41	-1.0	-43.74	311.81	6.68	-37.06
COC1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1OC	REAL300017146732	0	40	-1.0	-51.13	321.16	4.67	-46.46
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017146733	0	41	-1.0	-71.63	338.73	2.65	-68.98
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)C(C#N)=C1	REAL300017146734	0	33	-1.0	-58.89	311.00	6.34	-52.55
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=COC2=CC=CC=C12	REAL300017146735	0	35	-1.0	-60.03	297.85	5.67	-54.36
COC1=CC=C(F)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1OC	REAL300017146736	0	40	-1.0	-54.07	326.55	4.96	-49.11
COC(=O)C1=C(Br)OC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146737	0	35	-1.0	-47.98	323.52	4.94	-43.04
CN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C2CCCC2)=N1	REAL300017146738	0	45	-1.0	-50.19	347.89	5.36	-44.83
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(C#N)SC2=CC=CC=C21	REAL300017146739	0	36	-1.0	-60.69	315.65	7.06	-53.63
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1	REAL300017146740	0	38	-2.0	-116.43	342.70	6.56	-109.87
CN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C2CC2)=N1	REAL300017146741	0	39	-1.0	-50.35	318.20	4.44	-45.91
C[C@@]1(C(=O)[O-])CCCN1C(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017146742	0	34	-1.0	-58.96	305.46	9.44	-49.52
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017146743	0	36	-1.0	-60.64	309.88	5.03	-55.61
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017146744	0	36	-1.0	-61.64	323.15	5.97	-55.67
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017146745	0	35	-1.0	-65.35	297.34	4.56	-60.79
CN1N=NC2=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=CC=C21	REAL300017146746	0	37	-1.0	-69.01	313.45	4.06	-64.95
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017146747	0	32	-2.0	-103.50	306.95	5.21	-98.29
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1Br	REAL300017146748	0	38	-1.0	-50.72	313.17	6.43	-44.29
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCCC(C)(C)C1	REAL300017146749	0	43	-1.0	-61.73	324.53	5.78	-55.95
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017146750	0	38	-1.0	-42.09	333.24	5.91	-36.18
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017146751	0	35	-1.0	-59.42	299.74	5.69	-53.73
CN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C2CCC2)=N1	REAL300017146752	0	42	-1.0	-50.17	333.91	4.95	-45.22
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146753	0	50	-1.0	-51.31	369.96	8.23	-43.08
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017146754	0	38	-1.0	-57.55	341.37	7.31	-50.24
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)SC=C1	REAL300017146755	0	29	-1.0	-57.47	271.43	4.86	-52.61
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017146756	0	42	-1.0	-44.71	336.86	5.26	-39.45
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017146757	0	36	-1.0	-65.93	310.61	6.60	-59.33
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017146758	0	43	-1.0	-50.97	362.67	7.73	-43.24
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146759	0	45	-1.0	-70.56	360.45	3.85	-66.71
COC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017146760	0	41	-1.0	-77.49	332.55	7.04	-70.45
CCCC1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146761	0	41	-1.0	-61.42	334.56	7.64	-53.78
COC(=O)C1=NN(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146762	0	38	-1.0	-49.19	322.89	3.03	-46.16
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC=C1C#N	REAL300017146763	0	33	-1.0	-60.82	287.24	5.64	-55.18
CN1N=C2CCCC2=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146764	0	39	-1.0	-49.87	306.96	3.99	-45.88
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017146765	0	36	-1.0	-52.53	323.84	6.71	-45.82
COC(=O)C1=CC2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C2C=C1	REAL300017146766	0	44	-1.0	-62.34	371.14	8.35	-53.99
CC(C)(C)N1N=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146767	0	41	-1.0	-48.89	300.77	4.17	-44.72
CC(C)(C)N1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=N1	REAL300017146768	0	41	-1.0	-51.50	327.41	4.31	-47.19
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CNN=C1C1CCC1	REAL300017146769	0	39	-1.0	-58.17	313.11	4.37	-53.80
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CN=C1C(F)(F)F	REAL300017146770	0	37	-1.0	-56.22	321.11	5.23	-50.99
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017146771	0	35	-1.0	-54.67	312.62	6.42	-48.25
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(CF)C=C1	REAL300017146772	0	35	-1.0	-62.03	298.64	6.27	-55.76
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017146773	0	32	-1.0	-46.96	288.16	5.05	-41.91
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017146774	0	32	-1.0	-38.17	294.45	4.92	-33.25
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCC(F)(F)CC1	REAL300017146775	0	37	-1.0	-58.49	296.43	4.59	-53.90
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017146776	0	35	-1.0	-56.38	322.40	6.86	-49.52
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017146777	0	35	-1.0	-55.95	286.73	5.96	-49.99
CCCC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146778	0	43	-1.0	-66.27	354.70	7.46	-58.81
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017146779	0	43	-1.0	-50.18	334.46	7.82	-42.36
CC1(C)OC(=O)C2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C21	REAL300017146780	0	42	-1.0	-69.44	347.68	7.05	-62.39
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017146781	0	38	-1.0	-45.50	327.43	5.81	-39.69
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CC2=CC=CC=C2C1	REAL300017146782	0	38	-1.0	-59.38	312.03	5.87	-53.51
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F	REAL300017146783	0	37	-1.0	-63.03	326.82	6.09	-56.94
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146784	0	42	-1.0	-57.76	366.85	6.22	-51.54
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017146785	0	41	-1.0	-68.53	344.17	5.46	-63.07
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017146786	0	32	-1.0	-67.82	294.55	5.67	-62.15
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C2CC2)=C1	REAL300017146787	0	39	-1.0	-48.14	311.65	6.81	-41.33
COC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=CS1	REAL300017146788	0	33	-1.0	-64.13	290.87	4.11	-60.02
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017146789	0	35	-1.0	-56.86	289.76	6.64	-50.22
COC(=O)C1=C(C)SC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146790	0	38	-1.0	-58.74	336.58	5.80	-52.94
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017146791	0	39	-1.0	-60.36	322.98	7.57	-52.79
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017146792	0	42	-1.0	-46.81	327.84	5.30	-41.51
CCC(C)N1N=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146793	0	41	-1.0	-46.57	322.87	4.57	-42.00
CNC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146794	0	41	-1.0	-64.70	341.61	2.95	-61.75
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(S(C)(=O)=O)=CS1	REAL300017146795	0	35	-1.0	-47.55	316.16	1.27	-46.28
CN(C1CCCCCC1)S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146796	0	46	-1.0	-60.16	339.27	6.35	-53.81
COC1=CC(F)=C(F)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146797	0	36	-1.0	-60.17	308.51	5.51	-54.66
CN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C2CCOCC2)=N1	REAL300017146798	0	46	-1.0	-49.84	357.86	3.61	-46.23
CC(F)(F)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146799	0	38	-1.0	-61.02	323.38	6.96	-54.06
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017146800	0	36	-1.0	-62.04	309.40	5.01	-57.03
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017146801	0	47	-1.0	-60.17	361.40	7.87	-52.30
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017146802	0	33	-1.0	-58.10	292.46	3.88	-54.22
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C2=NC=CC=C12	REAL300017146803	0	43	-1.0	-55.32	329.31	7.27	-48.05
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017146804	0	40	-1.0	-61.65	325.87	5.53	-56.12
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(CCF)N=C1	REAL300017146805	0	35	-1.0	-48.61	295.57	3.30	-45.31
CCOCC1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146806	0	42	-1.0	-64.27	347.08	6.12	-58.15
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017146807	0	34	-2.0	-106.42	304.47	5.99	-100.43
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1	REAL300017146808	0	34	-2.0	-99.40	306.75	6.02	-93.38
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146809	0	42	-1.0	-51.46	346.07	5.87	-45.59
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017146810	0	45	-1.0	-45.12	349.28	5.55	-39.57
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017146811	0	43	-1.0	-59.17	359.86	8.30	-50.87
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1CF	REAL300017146812	0	35	-1.0	-59.85	279.03	5.93	-53.92
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC(C)=C1Br	REAL300017146813	0	38	-1.0	-56.90	325.10	7.11	-49.79
CCN1N=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1Cl	REAL300017146814	0	35	-1.0	-57.77	309.56	4.32	-53.45
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017146815	0	36	-1.0	-62.25	322.66	7.25	-55.00
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-])=C2	REAL300017146816	0	38	-1.0	-58.06	356.65	6.72	-51.34
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017146817	0	32	-1.0	-59.41	298.02	6.25	-53.16
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017146818	0	34	-1.0	-53.22	308.29	4.60	-48.62
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017146819	0	37	-1.0	-53.66	318.48	5.83	-47.83
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017146820	0	37	-1.0	-50.07	313.50	5.49	-44.58
CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C2=CC=CC=C12	REAL300017146821	0	41	-1.0	-64.53	322.56	8.03	-56.50
COC1=CC=C(Br)C(F)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146822	0	36	-1.0	-63.63	319.58	6.34	-57.29
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017146823	0	39	-1.0	-63.28	328.56	5.82	-57.46
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C21	REAL300017146824	0	46	-1.0	-60.97	375.02	6.95	-54.02
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017146825	0	32	-1.0	-54.03	295.80	6.01	-48.02
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])O1	REAL300017146826	0	38	-1.0	-59.27	327.73	1.75	-57.52
CN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300017146827	0	42	-1.0	-55.68	344.49	6.01	-49.67
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017146828	0	38	-1.0	-63.37	345.08	2.91	-60.46
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C=CC1=CC=C(F)C=C1	REAL300017146829	0	36	-1.0	-48.24	304.33	6.14	-42.10
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017146830	0	36	-1.0	-59.20	325.69	7.35	-51.85
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017146831	0	36	-1.0	-47.76	319.21	6.70	-41.06
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017146832	0	36	-1.0	-45.70	306.09	6.09	-39.61
COC(=O)C1CCCCN1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146833	0	43	-1.0	-67.52	328.77	6.08	-61.44
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C	REAL300017146834	0	54	-1.0	-62.37	400.29	9.64	-52.73
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1	REAL300017146835	0	35	-1.0	-62.28	315.91	6.25	-56.03
COC1=CC=C(C=C(C)S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146836	0	43	-1.0	-60.95	348.25	6.60	-54.35
COC(=O)C=CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146837	0	42	-1.0	-63.02	356.74	7.32	-55.70
CCOC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=NN1	REAL300017146838	0	38	-1.0	-48.74	326.79	2.74	-46.00
CCOC(=O)C1=N[N-]C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146838	1	37	-2.0	-106.53	329.80	3.20	-103.33
CCOC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=N[N-]1	REAL300017146838	1	37	-2.0	-106.68	329.90	3.20	-103.48
COC1=CSC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1OC	REAL300017146839	0	37	-1.0	-44.40	312.11	3.51	-40.89
CC1(C)[C@@H]2CC[C@@]1(C)CN(C(=O)N1CCC[C@@]1(C)C(=O)[O-])C2	REAL300017146840	0	49	-1.0	-62.31	329.35	8.98	-53.33
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL300017146841	0	44	-1.0	-60.25	329.22	5.90	-54.35
CN(CCC1=CC=CC=C1)S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146842	0	43	-1.0	-63.37	348.03	7.16	-56.21
C[C@@]1(C(=O)[O-])CCCN1C(=O)N(C1=CC=CC=C1)C1=CC=CC=C1	REAL300017146843	0	43	-1.0	-64.96	330.84	10.96	-54.00
C[C@@]1(C(=O)[O-])CCCN1C(=O)N1CCC(CC2=CC=CC=C2)CC1	REAL300017146844	0	49	-1.0	-45.76	346.57	9.94	-35.82
CC(C)(C)OC(=O)N1CCN(C(=O)N2CCC[C@@]2(C)C(=O)[O-])CC1	REAL300017146845	0	50	-1.0	-46.73	354.48	6.50	-40.23
CN(C(=O)N1CCC[C@@]1(C)C(=O)[O-])C1CCS(=O)(=O)C1	REAL300017146846	0	39	-1.0	-66.65	303.59	3.34	-63.31
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146847	0	51	-1.0	-61.39	380.44	8.55	-52.84
COC(=O)C1CN(C(=O)N2CCC[C@@]2(C)C(=O)[O-])CCO1	REAL300017146848	0	40	-1.0	-60.27	312.19	5.53	-54.74
COC1=C(Br)C=CC(F)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146849	0	36	-1.0	-59.74	319.14	6.53	-53.21
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017146850	0	36	-1.0	-48.73	312.59	5.69	-43.04
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017146851	0	36	-1.0	-62.96	316.01	5.10	-57.86
CN1N=C2C=CC=CC2=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146852	0	38	-1.0	-48.14	304.50	4.50	-43.64
CN1C=CC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C21	REAL300017146853	0	39	-1.0	-65.79	323.79	7.19	-58.60
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017146854	0	35	-1.0	-49.54	296.48	6.08	-43.46
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017146855	0	41	-1.0	-58.91	349.37	5.93	-52.98
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017146856	0	29	-1.0	-53.65	295.56	5.56	-48.09
CN1N=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1Cl	REAL300017146857	0	32	-1.0	-57.79	287.73	3.45	-54.34
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146858	0	45	-1.0	-60.39	354.64	7.56	-52.83
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC2=C1N(C)C(=O)C2(C)C	REAL300017146859	0	49	-1.0	-60.91	389.17	7.35	-53.56
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017146860	0	35	-1.0	-50.07	315.11	5.94	-44.13
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017146861	0	37	-1.0	-62.61	322.49	6.11	-56.50
COC(=O)[C@@H]1CCCN1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146862	0	40	-1.0	-50.22	322.78	4.38	-45.84
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017146863	0	43	-1.0	-60.64	359.52	8.30	-52.34
CC(F)(F)C1=CC=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146864	0	38	-1.0	-57.72	303.66	6.46	-51.26
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017146865	0	37	-1.0	-59.14	325.29	4.01	-55.13
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017146866	0	33	-1.0	-59.14	310.28	4.49	-54.65
COCN1N=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146867	0	36	-1.0	-47.30	295.95	0.93	-46.37
CC1=CC(Cl)=NC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146868	0	34	-1.0	-58.29	290.45	4.58	-53.71
C=C(C)COC1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146869	0	43	-1.0	-65.13	353.81	7.05	-58.08
CCN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C2CC2)=N1	REAL300017146870	0	42	-1.0	-50.74	339.75	5.27	-45.47
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C2=NSN=C2C=C1	REAL300017146871	0	36	-1.0	-69.04	300.38	4.82	-64.22
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017146872	0	38	-1.0	-59.81	333.10	8.22	-51.59
CC(=O)OC1CCN(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C1	REAL300017146873	0	40	-1.0	-62.01	328.79	4.58	-57.43
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017146874	0	42	-1.0	-58.68	358.41	9.31	-49.37
CCC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1Br	REAL300017146875	0	38	-1.0	-57.68	329.54	7.33	-50.35
CC1=NN(C2CCCC2)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146876	0	45	-1.0	-56.92	357.35	6.59	-50.33
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CS1	REAL300017146877	0	29	-1.0	-57.69	280.63	5.00	-52.69
COCCC1=CC=C(OC)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146878	0	46	-1.0	-66.96	372.41	5.87	-61.09
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017146879	0	38	-1.0	-60.51	321.89	8.03	-52.48
CN1N=C2CCOCC2=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146880	0	40	-1.0	-47.88	312.73	2.73	-45.15
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1C1CC1	REAL300017146881	0	39	-1.0	-51.04	303.52	6.58	-44.46
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCC(C)(C)CC1	REAL300017146882	0	43	-1.0	-59.45	318.14	5.33	-54.12
CC(=O)OCC1CCN(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])CC1	REAL300017146883	0	46	-1.0	-64.36	362.27	6.09	-58.27
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146884	0	46	-1.0	-76.59	381.21	5.81	-70.78
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017146885	0	42	-1.0	-60.69	322.63	2.58	-58.11
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=N1	REAL300017146886	0	38	-1.0	-56.69	305.37	2.63	-54.06
COC1=NC=C(C)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146887	0	38	-1.0	-61.23	315.21	3.41	-57.82
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017146888	0	47	-1.0	-61.21	372.22	5.81	-55.40
COC1=NC=C(Cl)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146889	0	35	-1.0	-58.24	310.38	3.29	-54.95
COC1=NC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C	REAL300017146890	0	38	-1.0	-56.77	317.49	2.86	-53.91
CC(C)CN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=N1	REAL300017146891	0	41	-1.0	-50.37	325.85	4.74	-45.63
CC1=NN(C(C)C)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146892	0	41	-1.0	-58.90	331.31	5.11	-53.79
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017146893	0	31	-1.0	-55.19	300.69	3.50	-51.69
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(C#N)C=CS1	REAL300017146894	0	30	-1.0	-68.57	276.02	4.60	-63.97
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017146895	0	36	-1.0	-59.58	335.36	7.68	-51.90
CC(C)N1N=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146896	0	38	-1.0	-60.81	316.76	4.72	-56.09
COC(=O)C1=NC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C	REAL300017146897	0	40	-1.0	-55.57	337.26	4.82	-50.75
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL300017146898	0	35	-1.0	-53.22	304.18	6.78	-46.44
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=NN1CC1CC1	REAL300017146899	0	39	-1.0	-48.11	312.85	4.66	-43.45
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017146900	0	39	-1.0	-51.55	311.44	5.44	-46.11
COC1=NOC(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146901	0	35	-1.0	-65.65	301.87	1.83	-63.82
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCC2=CC=CN=C21	REAL300017146902	0	37	-1.0	-69.15	303.82	6.24	-62.91
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=NN1C(C)C	REAL300017146903	0	41	-1.0	-64.47	330.41	5.20	-59.27
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017146904	0	39	-1.0	-61.93	331.65	7.67	-54.26
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=CC(C(F)F)=C1	REAL300017146905	0	34	-1.0	-57.45	297.54	4.44	-53.01
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017146906	0	46	-1.0	-59.88	376.78	8.91	-50.97
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017146907	0	39	-1.0	-63.36	331.63	7.66	-55.70
C[C@@]1(C(=O)[O-])CCCN1C(=O)N1CCC(C(F)(F)F)CC1	REAL300017146908	0	39	-1.0	-41.88	285.86	6.64	-35.24
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CNC2=CC(Cl)=CC=C21	REAL300017146909	0	36	-1.0	-59.72	318.47	5.85	-53.87
C[C@@]1(C(=O)[O-])CCCN1C(=O)N1CC=C(Br)CC1	REAL300017146910	0	34	-1.0	-59.94	278.26	7.11	-52.83
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017146911	0	35	-1.0	-62.38	305.84	6.33	-56.05
CN(C1CCS(=O)(=O)C1)S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146912	0	40	-1.0	-67.75	321.57	1.06	-66.69
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CC2CCC(C1)O2	REAL300017146913	0	39	-1.0	-59.43	301.11	3.52	-55.91
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCC(C#N)CC1	REAL300017146914	0	38	-1.0	-62.54	304.26	4.71	-57.83
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017146915	0	41	-2.0	-103.38	343.40	7.87	-95.51
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017146916	0	39	-1.0	-51.84	315.65	6.73	-45.11
CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(Cl)=C1Cl	REAL300017146917	0	35	-1.0	-56.66	310.28	6.84	-49.82
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017146918	0	36	-1.0	-55.88	319.72	5.25	-50.63
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017146919	0	39	-1.0	-58.14	338.00	6.51	-51.63
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C(F)F)=C1	REAL300017146920	0	39	-1.0	-47.44	316.81	5.15	-42.29
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017146921	0	38	-1.0	-58.11	332.63	3.72	-54.39
CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C2=NC=CC=C12	REAL300017146922	0	40	-1.0	-70.02	325.74	7.09	-62.93
C[C@@]1(C(=O)[O-])CCCN1C(=O)N1CC(OCC2=CC=CC=C2)C1	REAL300017146923	0	44	-1.0	-62.56	350.91	8.57	-53.99
CC(C)(C)OC(=O)NC1CN(C(=O)N2CCC[C@@]2(C)C(=O)[O-])C1	REAL300017146924	0	47	-1.0	-65.16	361.74	5.35	-59.81
CC(=O)OCC1CCN(C(=O)N2CCC[C@@]2(C)C(=O)[O-])CC1	REAL300017146925	0	45	-1.0	-47.68	325.53	7.32	-40.36
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CC=C(Br)CC1	REAL300017146926	0	35	-1.0	-57.19	300.40	5.05	-52.14
CCC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017146927	0	37	-2.0	-123.36	313.65	5.01	-118.35
CC1=CC=C(OC(C)C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017146928	0	45	-1.0	-53.22	353.55	6.92	-46.30
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C(Cl)S1	REAL300017146929	0	32	-1.0	-59.85	290.48	5.70	-54.15
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21	REAL300017146930	0	39	-1.0	-59.55	340.73	6.34	-53.21
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C2CCCCN2N=C1	REAL300017146931	0	39	-1.0	-63.45	310.40	4.59	-58.86
CCN1C=C(S(=O)(=O)N2C[C@@H](OC)C[C@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017146932	0	39	-2.0	-106.86	342.69	3.83	-103.03
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC(C(=O)[O-])=CC=C2C(C)C)C1	REAL300017146933	0	44	-2.0	-127.47	361.93	5.35	-122.12
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCCC3)C1	REAL300017146934	0	45	-2.0	-108.33	372.93	7.07	-101.26
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCC3)C1	REAL300017146935	0	42	-2.0	-127.90	354.47	6.25	-121.65
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC(F)=CC(Cl)=C2)C1	REAL300017146936	0	33	-1.0	-44.74	308.87	3.70	-41.04
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC(C(=O)[O-])=CC=C2Cl)C1	REAL300017146937	0	35	-2.0	-115.98	323.56	4.85	-111.13
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=C(Cl)C(C(=O)[O-])=C2)C1	REAL300017146938	0	35	-2.0	-100.46	322.99	3.97	-96.49
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300017146939	0	35	-2.0	-104.18	314.17	3.68	-100.50
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C1	REAL300017146940	0	38	-2.0	-131.03	326.50	4.11	-126.92
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300017146941	0	35	-2.0	-102.39	317.10	4.52	-97.87
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC(C(=O)[O-])=CC(C)=C2C)C1	REAL300017146942	0	41	-2.0	-127.40	341.37	5.58	-121.82
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=C(CC(=O)[O-])S2)C1	REAL300017146943	0	35	-2.0	-104.96	331.65	4.48	-100.48
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC(C(=O)[O-])=CC=C2C)C1	REAL300017146944	0	38	-2.0	-126.03	324.63	5.03	-121.00
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300017146945	0	32	-2.0	-112.01	310.27	3.56	-108.45
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@@H](OC)C[C@H]1C(=O)[O-]	REAL300017146946	0	41	-2.0	-106.58	349.25	6.15	-100.43
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CN(C)C(C(=O)[O-])=C2)C1	REAL300017146947	0	36	-2.0	-127.00	317.67	2.94	-124.06
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC(C)=C(C(=O)[O-])S2)C1	REAL300017146948	0	35	-2.0	-100.71	326.23	4.21	-96.50
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=C(C)OC(C)=C2C(=O)[O-])C1	REAL300017146949	0	38	-2.0	-144.06	323.42	4.00	-140.06
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC(C(=O)[O-])=C(F)C=C2Cl)C1	REAL300017146950	0	35	-2.0	-113.60	328.12	4.87	-108.73
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=CC(C(=O)[O-])=C2C)C1	REAL300017146951	0	38	-2.0	-102.30	320.05	4.89	-97.41
CCC1=CC=C(S(=O)(=O)N2C[C@@H](OC)C[C@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017146952	0	41	-2.0	-131.51	344.73	4.76	-126.75
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=C(C(=O)[O-])C(C)=C2)C1	REAL300017146953	0	38	-2.0	-111.07	333.99	4.32	-106.75
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=C(C(=O)[O-])C(C(F)(F)F)=C2)C1	REAL300017146954	0	38	-2.0	-103.04	344.31	4.50	-98.54
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)OCC2C3=CC=CC=C3C3=CC=CC=C32)C1	REAL300017146955	0	47	-1.0	-58.77	389.35	10.74	-48.03
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=C(S(N)(=O)=O)C=C2)C1	REAL300017146956	0	38	-1.0	-51.40	336.33	-2.04	-53.44
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)CC2=CC=CC=C2C#N)C1	REAL300017146957	0	37	-1.0	-71.62	330.41	4.97	-66.65
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC(C)=C(C)C([N+](=O)[O-])=C2)C1	REAL300017146958	0	41	-1.0	-43.62	346.80	4.83	-38.79
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC([N+](=O)[O-])=CC(C)=C2C)C1	REAL300017146959	0	41	-1.0	-65.90	341.29	5.68	-60.22
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=C3OCCOC3=C2)C1	REAL300017146960	0	39	-1.0	-49.79	330.19	2.28	-47.51
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL300017146961	0	37	-1.0	-60.33	322.47	4.85	-55.48
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CN(C)C(=O)N(C)C2=O)C1	REAL300017146962	0	39	-1.0	-72.17	336.00	2.60	-69.57
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=C(C)N(C)N=C2C)C1	REAL300017146963	0	39	-1.0	-61.14	323.16	2.90	-58.24
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=C(C)NN=C2C)C1	REAL300017146964	0	36	-1.0	-49.26	294.98	0.68	-48.58
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=C3NC(=O)OC3=C2)C1	REAL300017146965	0	36	-1.0	-41.68	313.76	0.52	-41.16
COC1=CC=C(S(=O)(=O)N2C[C@@H](OC)C[C@H]2C(=O)[O-])C=C1	REAL300017146966	0	37	-1.0	-59.94	318.13	3.25	-56.69
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])C1	REAL300017146967	0	35	-1.0	-55.74	301.56	4.69	-51.05
CCOC1=CC=C(S(=O)(=O)N2C[C@@H](OC)C[C@H]2C(=O)[O-])C=C1	REAL300017146968	0	40	-1.0	-58.80	340.01	4.18	-54.62
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=C(F)C=C2F)C1	REAL300017146969	0	33	-1.0	-55.66	296.26	3.95	-51.71
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL300017146970	0	33	-1.0	-56.52	295.05	4.02	-52.50
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=CC(F)=C2)C1	REAL300017146971	0	33	-1.0	-44.08	292.12	3.18	-40.90
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=C(C)C(C)=CC(C)=C2C)C1	REAL300017146972	0	45	-1.0	-47.92	340.26	5.49	-42.43
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=C(C)C=C(C)C=C2C)C1	REAL300017146973	0	42	-1.0	-58.71	333.43	5.99	-52.72
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC(C(C)(C)C)=CC=C2C)C1	REAL300017146974	0	48	-1.0	-63.87	372.40	6.79	-57.08
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=C(Cl)C(Cl)=C2)C1	REAL300017146975	0	33	-1.0	-44.22	313.99	3.99	-40.23
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=C(F)C(F)=C2)C1	REAL300017146976	0	33	-1.0	-46.10	294.78	3.14	-42.96
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC(Cl)=CC=C2Cl)C1	REAL300017146977	0	33	-1.0	-58.16	311.84	4.82	-53.34
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=CC(C(F)(F)F)=C2)C1	REAL300017146978	0	36	-1.0	-50.04	324.78	4.13	-45.91
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=CC=C2C(F)(F)F)C1	REAL300017146979	0	36	-1.0	-58.31	305.97	5.28	-53.03
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=CC=C2F)C1	REAL300017146980	0	33	-1.0	-61.73	291.11	3.87	-57.86
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)C1	REAL300017146981	0	36	-1.0	-40.35	337.65	4.54	-35.81
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=CC(Cl)=C2)C1	REAL300017146982	0	33	-1.0	-44.30	302.45	3.63	-40.67
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC(C(F)(F)F)=CC=C2Cl)C1	REAL300017146983	0	36	-1.0	-58.62	334.28	5.31	-53.31
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=C(C(C)=O)C=C2)C1	REAL300017146984	0	38	-1.0	-44.58	322.61	3.40	-41.18
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC(C)=CC=C2C)C1	REAL300017146985	0	39	-1.0	-62.92	317.60	5.13	-57.79
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=C(C)C(C)=C2)C1	REAL300017146986	0	39	-1.0	-48.64	320.50	4.20	-44.44
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=CC(OC(F)(F)F)=C2F)C1	REAL300017146987	0	37	-1.0	-55.80	337.16	3.71	-52.09
CCOC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2C[C@@H](OC)C[C@H]2C(=O)[O-])=C1	REAL300017146988	0	42	-1.0	-52.19	379.11	5.21	-46.98
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=C(C#N)C(F)=C2)C1	REAL300017146989	0	34	-1.0	-38.75	308.73	3.45	-35.30
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)CCC2CCOCC2)C1	REAL300017146990	0	43	-1.0	-64.89	346.62	3.22	-61.67
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=C(C)C=C(C)S2)C1	REAL300017146991	0	36	-1.0	-61.81	315.03	4.43	-57.38
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=C3C(=O)CCCC3=C2)C1	REAL300017146992	0	42	-1.0	-48.18	350.50	4.73	-43.45
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC=C(Cl)C3=NON=C32)C1	REAL300017146993	0	34	-1.0	-55.62	319.66	3.23	-52.39
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)CC2=CC=C(C(F)F)C=C2)C1	REAL300017146994	0	39	-1.0	-65.31	348.21	5.46	-59.85
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CN(C)N=C2C(F)(F)F)C1	REAL300017146995	0	36	-1.0	-67.06	331.95	2.70	-64.36
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)CC2=C(C)C=CC=C2C)C1	REAL300017146996	0	42	-1.0	-63.22	343.44	5.90	-57.32
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=CC(Cl)=C(F)C=C2[N+](=O)[O-])C1	REAL300017146997	0	35	-1.0	-65.63	330.64	5.96	-59.67
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H](OC)C[C@H]2C(=O)[O-])=C(F)C=C1C	REAL300017146998	0	42	-1.0	-59.04	362.24	5.10	-53.94
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)C2=C(F)C=CS2)C1	REAL300017146999	0	30	-1.0	-65.11	287.87	2.98	-62.13
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)CCC2CCOC2)C1	REAL300017147000	0	40	-1.0	-62.81	328.86	2.55	-60.26
CC1=CC=C(CS(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1F	REAL300017157808	0	38	-1.0	-49.95	330.60	6.16	-43.79
C[C@@H]1CN(S(=O)(=O)C2=CC=C(CC#N)C=C2)C[C@H]1C(=O)[O-]	REAL300017157809	0	36	-1.0	-57.41	319.73	5.84	-51.57
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=CC(F)=C1F	REAL300017157810	0	38	-1.0	-47.90	345.71	5.46	-42.44
C[C@@H]1CN(S(=O)(=O)C2=CC3=C4C(=C2)CC(=O)N4CCC3)C[C@H]1C(=O)[O-]	REAL300017157811	0	44	-1.0	-51.31	362.77	6.16	-45.15
C[C@@H]1CN(S(=O)(=O)N2CCC3(CCCCC3)CC2)C[C@H]1C(=O)[O-]	REAL300017157812	0	50	-1.0	-46.73	367.09	6.40	-40.33
CC1=NC2=C(S(=O)(=O)N3C[C@@H](C)[C@H](C(=O)[O-])C3)C=CC=C2C=C1	REAL300017157813	0	40	-1.0	-56.12	335.26	6.27	-49.85
C[C@@H]1CN(S(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])C[C@H]1C(=O)[O-]	REAL300017157814	0	40	-1.0	-52.49	344.87	6.63	-45.86
C[C@@H]1CN(S(=O)(=O)C2=CN(C3CCOCC3)N=C2)C[C@H]1C(=O)[O-]	REAL300017157815	0	43	-1.0	-49.86	357.24	3.28	-46.58
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157816	0	46	-1.0	-54.00	394.95	5.84	-48.16
CCCN1C=NC(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1	REAL300017157817	0	38	-1.0	-51.22	327.38	5.49	-45.73
C[C@@H]1CN(S(=O)(=O)C2=CC(Br)=C(C#N)C=C2F)C[C@H]1C(=O)[O-]	REAL300017157818	0	33	-1.0	-46.53	320.19	5.49	-41.04
C[C@@H]1CN(S(=O)(=O)C2=C(C#N)SC=C2)C[C@H]1C(=O)[O-]	REAL300017157819	0	30	-1.0	-56.35	282.13	3.87	-52.48
C[C@@H]1CN(S(=O)(=O)CC2CCC(F)CC2)C[C@H]1C(=O)[O-]	REAL300017157820	0	41	-1.0	-47.69	327.56	5.89	-41.80
CC1=CC(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=CC=C1Cl	REAL300017157821	0	35	-1.0	-46.33	314.03	5.78	-40.55
C[C@@H]1CN(S(=O)(=O)C2=CC=C3CCC(=O)C3=C2)C[C@H]1C(=O)[O-]	REAL300017157822	0	38	-1.0	-57.78	326.65	5.65	-52.13
CC1=CSC(C2=CC=C(S(=O)(=O)N3C[C@@H](C)[C@H](C(=O)[O-])C3)C=C2)=N1	REAL300017157823	0	41	-1.0	-50.01	364.78	6.14	-43.87
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1F	REAL300017157824	0	38	-1.0	-53.92	349.40	5.73	-48.19
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1	REAL300017157825	0	41	-1.0	-51.41	354.75	5.88	-45.53
CC1=C(Br)C=CC=C1CS(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157826	0	38	-1.0	-47.43	337.61	6.54	-40.89
C[C@@H]1CN(S(=O)(=O)CC2=CC(F)=CC=C2Cl)C[C@H]1C(=O)[O-]	REAL300017157827	0	35	-1.0	-48.25	323.66	5.97	-42.28
C[C@@H]1CN(S(=O)(=O)C2=CC(Cl)=CC(Br)=C2)C[C@H]1C(=O)[O-]	REAL300017157828	0	32	-1.0	-44.82	317.67	5.88	-38.94
CC1=CC(C(N)=O)=CC(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1	REAL300017157829	0	39	-1.0	-59.47	336.01	2.16	-57.31
CCCCCCCCOC1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1	REAL300017157830	0	57	-1.0	-49.58	457.82	9.60	-39.98
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1	REAL300017157831	0	47	-1.0	-53.43	387.35	7.01	-46.42
CCC1CCN(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)CC1	REAL300017157832	0	43	-1.0	-46.10	337.23	5.18	-40.92
C[C@@H]1CN(S(=O)(=O)CCC2=CC=C(F)C=C2)C[C@H]1C(=O)[O-]	REAL300017157833	0	38	-1.0	-48.45	331.77	6.29	-42.16
C[C@@H]1CN(S(=O)(=O)CCC2=CC=CC=C2F)C[C@H]1C(=O)[O-]	REAL300017157834	0	38	-1.0	-48.63	330.94	6.27	-42.36
C[C@@H]1CN(S(=O)(=O)CCC2=CC=CC=C2Cl)C[C@H]1C(=O)[O-]	REAL300017157835	0	38	-1.0	-47.85	337.94	6.60	-41.25
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157836	0	36	-1.0	-46.25	328.97	5.23	-41.02
COC1=CC2=C(C=C1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1)C(=O)NCCC2	REAL300017157837	0	47	-1.0	-57.17	379.54	3.68	-53.49
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N3C[C@@H](C)[C@H](C(=O)[O-])C3)S2)C1	REAL300017157838	0	43	-1.0	-53.94	368.34	5.13	-48.81
CC1=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)SC2=CC=C(C#N)C=C12	REAL300017157839	0	39	-1.0	-49.48	356.65	7.27	-42.21
COC1CCN(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)CC1	REAL300017157840	0	41	-1.0	-47.33	330.09	2.96	-44.37
C[C@@H]1CN(S(=O)(=O)CC2=CC(F)=CC=C2Br)C[C@H]1C(=O)[O-]	REAL300017157841	0	35	-1.0	-47.92	326.89	6.08	-41.84
CCC(C)OC1=CC=CC(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1	REAL300017157842	0	45	-1.0	-54.10	369.53	6.39	-47.71
CC(CC(F)(F)F)CS(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157843	0	37	-1.0	-51.36	313.85	4.91	-46.45
C[C@@H]1CN(S(=O)(=O)C2=C([N+](=O)[O-])C3=CC=CN=C3C=C2)C[C@H]1C(=O)[O-]	REAL300017157844	0	39	-1.0	-52.37	346.63	6.59	-45.78
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N3C[C@@H](C)[C@H](C(=O)[O-])C3)=C2)=N1	REAL300017157845	0	44	-1.0	-49.80	363.99	4.28	-45.52
COC1=CC(F)=CC=C1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157846	0	36	-1.0	-48.40	308.39	4.63	-43.77
COC(=O)C1=C(C)C=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)O1	REAL300017157847	0	38	-1.0	-49.93	335.99	4.06	-45.87
CCC1=NC(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=CN1CC1CC1	REAL300017157848	0	45	-1.0	-51.92	372.76	6.48	-45.44
CC(=O)N1CC2=CC=C(S(=O)(=O)N3C[C@@H](C)[C@H](C(=O)[O-])C3)C=C2C1	REAL300017157849	0	43	-1.0	-57.53	365.08	5.30	-52.23
C[C@@H]1CN(S(=O)(=O)C2=CN=C(C3CC3)S2)C[C@H]1C(=O)[O-]	REAL300017157850	0	35	-1.0	-48.62	319.81	4.23	-44.39
C[C@@H]1CN(S(=O)(=O)C2=CN=C3NC=C(Br)C=C23)C[C@H]1C(=O)[O-]	REAL300017157851	0	35	-1.0	-58.30	327.56	4.47	-53.83
CCCOC1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1C(C)C	REAL300017157852	0	51	-1.0	-48.40	410.02	7.72	-40.68
CC1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C(C)=C1[N+](=O)[O-]	REAL300017157853	0	40	-1.0	-51.00	334.57	6.73	-44.27
C[C@@H]1CN(S(=O)(=O)C2=C(C3CC3)C=NN2C)C[C@H]1C(=O)[O-]	REAL300017157854	0	39	-1.0	-46.76	324.09	4.61	-42.15
C[C@@H]1CN(S(=O)(=O)C2=CC=NN2CCC2=CC=CC=C2)C[C@H]1C(=O)[O-]	REAL300017157855	0	45	-1.0	-48.31	383.49	7.05	-41.26
C[C@@H]1CN(S(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C(F)=C2)C[C@H]1C(=O)[O-]	REAL300017157856	0	46	-1.0	-51.88	396.04	8.02	-43.86
COC(CS(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300017157857	0	42	-1.0	-49.86	361.91	5.83	-44.03
C[C@@H]1CN(S(=O)(=O)C2=CC3=C4C(=C2)CCN4C(=O)CC3)C[C@H]1C(=O)[O-]	REAL300017157858	0	44	-1.0	-51.10	362.59	6.14	-44.96
COC(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1Cl	REAL300017157859	0	40	-1.0	-48.53	360.44	3.57	-44.96
COC(=O)C1=CC=CC2=C(S(=O)(=O)N3C[C@@H](C)[C@H](C(=O)[O-])C3)C=CC=C12	REAL300017157860	0	44	-1.0	-51.10	362.33	7.17	-43.93
COC(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1C	REAL300017157861	0	43	-1.0	-50.66	363.28	3.76	-46.90
C[C@@H]1CN(S(=O)(=O)CC2(C(F)F)CCCC2)C[C@H]1C(=O)[O-]	REAL300017157862	0	41	-1.0	-49.62	324.97	6.02	-43.60
CCOC1(CS(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)CCOCC1	REAL300017157863	0	46	-1.0	-55.56	357.09	3.52	-52.04
CCOC(CS(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1)C1CC1	REAL300017157864	0	42	-1.0	-49.31	345.41	5.03	-44.28
COC(=O)C1=CC(F)=CC(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1F	REAL300017157865	0	38	-1.0	-53.87	339.07	5.27	-48.60
CC(=O)N1CCC2=CC(S(=O)(=O)N3C[C@@H](C)[C@H](C(=O)[O-])C3)=C(Cl)C=C21	REAL300017157866	0	43	-1.0	-55.74	365.35	6.13	-49.61
C[C@@H]1CN(S(=O)(=O)C2=CC(C(F)(F)F)=NN2C)C[C@H]1C(=O)[O-]	REAL300017157867	0	35	-1.0	-45.27	318.35	3.33	-41.94
C[C@@H]1CN(S(=O)(=O)C2=CC=CC(SC3=CC=CC=C3)=C2)C[C@H]1C(=O)[O-]	REAL300017157868	0	43	-1.0	-51.39	380.10	8.83	-42.56
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157869	0	35	-1.0	-43.79	313.03	5.83	-37.96
CC1=CC=CC(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1Br	REAL300017157870	0	35	-1.0	-50.95	307.34	5.74	-45.21
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157871	0	38	-1.0	-52.76	338.62	5.77	-46.99
C[C@@H]1CN(S(=O)(=O)C2=CN(C3CCOC3)N=C2)C[C@H]1C(=O)[O-]	REAL300017157872	0	40	-1.0	-48.10	338.12	2.50	-45.60
COC1=CC(Br)=CC(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1	REAL300017157873	0	36	-1.0	-47.75	330.88	4.65	-43.10
COC1=CC(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017157874	0	38	-1.0	-48.40	334.09	5.41	-42.99
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157875	0	38	-1.0	-46.04	324.82	6.19	-39.85
COCCN1C=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=N1	REAL300017157876	0	39	-1.0	-48.79	339.35	2.38	-46.41
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157877	0	45	-1.0	-50.96	367.59	6.12	-44.84
C[C@@H]1CN(S(=O)(=O)C2=CC=C(OCC(F)F)C=C2)C[C@H]1C(=O)[O-]	REAL300017157878	0	39	-1.0	-53.74	341.84	5.22	-48.52
CCCCCCCCN1N=C(C)C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1C	REAL300017157879	0	59	-1.0	-50.39	467.91	9.34	-41.05
C[C@@H]1CN(S(=O)(=O)CCC2=CC=C([N+](=O)[O-])C=C2)C[C@H]1C(=O)[O-]	REAL300017157880	0	40	-1.0	-51.51	353.58	6.89	-44.62
C[C@@H]1CN(S(=O)(=O)C2=CC=C(F)C(Br)=C2)C[C@H]1C(=O)[O-]	REAL300017157881	0	32	-1.0	-49.96	306.50	5.39	-44.57
C[C@@H]1CN(S(=O)(=O)CC2=CC=C(F)C=C2F)C[C@H]1C(=O)[O-]	REAL300017157882	0	35	-1.0	-52.68	312.98	5.51	-47.17
C[C@@H]1CN(S(=O)(=O)C2=CC=C3CCS(=O)(=O)C3=C2)C[C@H]1C(=O)[O-]	REAL300017157883	0	39	-1.0	-59.67	343.18	2.53	-57.14
CCN1C(=O)OC2=CC(S(=O)(=O)N3C[C@@H](C)[C@H](C(=O)[O-])C3)=CC=C21	REAL300017157884	0	41	-1.0	-50.14	354.50	5.62	-44.52
CC1=C(Br)C=CC=C1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157885	0	35	-1.0	-47.44	304.00	5.69	-41.75
COCC1=CC=CC=C1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157886	0	39	-1.0	-48.44	327.30	4.92	-43.52
COC1=CC(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=CC=C1Br	REAL300017157887	0	36	-1.0	-49.80	329.41	4.70	-45.10
C[C@@H]1CN(S(=O)(=O)C2=C(Cl)SC(S(C)(=O)=O)=C2)C[C@H]1C(=O)[O-]	REAL300017157888	0	35	-1.0	-53.04	340.23	1.54	-51.50
C[C@@H]1CN(S(=O)(=O)C2=CN(CC(F)(F)F)N=C2)C[C@H]1C(=O)[O-]	REAL300017157889	0	35	-1.0	-49.74	324.04	3.81	-45.93
C[C@@H]1CN(S(=O)(=O)C2=CC=C3OC(C)(C)CC3=C2)C[C@H]1C(=O)[O-]	REAL300017157890	0	43	-1.0	-49.27	357.52	5.98	-43.29
C[C@@H]1CN(S(=O)(=O)C2=CC=C(NS(C)(=O)=O)C(F)=C2)C[C@H]1C(=O)[O-]	REAL300017157891	0	40	-1.0	-52.92	357.50	1.45	-51.47
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1F	REAL300017157892	0	43	-1.0	-51.88	378.96	2.34	-49.54
CCC(=O)NCC1=CC(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=CC=C1OC	REAL300017157893	0	49	-1.0	-55.32	409.47	3.83	-51.49
CCC1=CC=C(CS(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1	REAL300017157894	0	41	-1.0	-51.03	345.23	6.84	-44.19
COC1=CC=C(Br)C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1	REAL300017157895	0	36	-1.0	-48.12	316.60	4.40	-43.72
C[C@@H]1CN(S(=O)(=O)C2=CC=C(OCC3CCOC3)C(F)=C2)C[C@H]1C(=O)[O-]	REAL300017157896	0	47	-1.0	-49.06	392.32	5.11	-43.95
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1	REAL300017157897	0	41	-1.0	-58.24	360.73	3.09	-55.15
C[C@@H]1CN(S(=O)(=O)C2=CC=C3N=C(Cl)SC3=C2)C[C@H]1C(=O)[O-]	REAL300017157898	0	34	-1.0	-46.83	326.84	4.57	-42.26
CC(=O)C1=CC(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=CC=C1Br	REAL300017157899	0	37	-1.0	-47.47	336.11	5.71	-41.76
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1	REAL300017157900	0	37	-1.0	-54.37	327.21	5.51	-48.86
C[C@@H]1CN(S(=O)(=O)C2=CC(Br)=CC(C#N)=C2)C[C@H]1C(=O)[O-]	REAL300017157901	0	33	-1.0	-45.81	322.21	5.74	-40.07
CCOC1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1Br	REAL300017157902	0	39	-1.0	-46.97	350.33	5.57	-41.40
C[C@@H]1CN(S(=O)(=O)CCNC(=O)OCC2=CC=CC=C2)C[C@H]1C(=O)[O-]	REAL300017157903	0	46	-1.0	-51.43	397.34	4.14	-47.29
C[C@@H]1CN(S(=O)(=O)CC2=C(F)C=CC=C2F)C[C@H]1C(=O)[O-]	REAL300017157904	0	35	-1.0	-53.21	312.97	5.45	-47.76
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1	REAL300017157905	0	45	-1.0	-47.84	382.83	6.41	-41.43
C[C@@H]1CN(S(=O)(=O)N2CCOC(C)(C)C2)C[C@H]1C(=O)[O-]	REAL300017157906	0	41	-1.0	-46.50	326.20	2.94	-43.56
COC1=C(C)C=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1C	REAL300017157907	0	42	-1.0	-51.07	353.08	5.62	-45.45
CC(C)CCOC1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1	REAL300017157908	0	48	-1.0	-49.59	389.39	7.00	-42.59
C[C@@H]1CN(S(=O)(=O)C2=CC=C(OC3CCCC3)C=C2)C[C@H]1C(=O)[O-]	REAL300017157909	0	46	-1.0	-50.28	371.56	6.87	-43.41
CC(C)COC1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1	REAL300017157910	0	45	-1.0	-49.71	370.43	6.39	-43.32
CCCOC1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1	REAL300017157911	0	42	-1.0	-49.74	350.33	5.70	-44.04
COC1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1Cl	REAL300017157912	0	36	-1.0	-49.95	324.08	4.53	-45.42
C[C@@H]1CN(S(=O)(=O)C2=CC=C(OC(F)F)C(Cl)=C2)C[C@H]1C(=O)[O-]	REAL300017157913	0	36	-1.0	-48.46	333.84	4.80	-43.66
COC1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1C	REAL300017157914	0	39	-1.0	-48.37	328.11	4.70	-43.67
CC1=CC(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=CC=C1OC(C)C	REAL300017157915	0	45	-1.0	-48.06	367.88	6.26	-41.80
COC1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C(C)=C1	REAL300017157916	0	39	-1.0	-48.11	315.53	4.49	-43.62
COCCOC1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1	REAL300017157917	0	43	-1.0	-51.91	362.45	4.17	-47.74
COCCOC1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1C	REAL300017157918	0	46	-1.0	-51.08	383.60	4.91	-46.17
C[C@@H]1CN(S(=O)(=O)CC2=CC=CC=C2F)C[C@H]1C(=O)[O-]	REAL300017157919	0	35	-1.0	-53.99	307.66	5.43	-48.56
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1	REAL300017157920	0	43	-1.0	-53.59	369.31	4.34	-49.25
C[C@@H]1CN(S(=O)(=O)C2=CC=C(C(=O)N3CCOCC3)C=C2)C[C@H]1C(=O)[O-]	REAL300017157921	0	47	-1.0	-52.31	384.20	4.21	-48.10
C[C@@H]1CN(S(=O)(=O)C2=CC=CC(C(=O)N(C)C)=C2)C[C@H]1C(=O)[O-]	REAL300017157922	0	42	-1.0	-58.02	351.08	4.56	-53.46
CC1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C(Br)=C1	REAL300017157923	0	35	-1.0	-46.76	308.53	5.76	-41.00
C[C@@H]1CN(S(=O)(=O)C2=CC(S(C)(=O)=O)=CC=C2Cl)C[C@H]1C(=O)[O-]	REAL300017157924	0	38	-1.0	-51.90	345.23	2.54	-49.36
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157925	0	38	-1.0	-54.61	341.15	6.91	-47.70
C[C@@H]1CN(S(=O)(=O)C2=CC=C(C#N)C(Cl)=C2)C[C@H]1C(=O)[O-]	REAL300017157926	0	33	-1.0	-48.76	314.77	5.47	-43.29
CC1=CC(Br)=CC=C1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157927	0	35	-1.0	-45.27	307.37	5.80	-39.47
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1C	REAL300017157928	0	40	-1.0	-52.99	328.81	7.66	-45.33
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1	REAL300017157929	0	38	-1.0	-50.13	339.24	5.67	-44.46
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157930	0	41	-1.0	-55.71	346.70	2.70	-53.01
C[C@@H]1CN(S(=O)(=O)C2=CC=C(C#N)C=C2C(F)(F)F)C[C@H]1C(=O)[O-]	REAL300017157931	0	36	-1.0	-48.91	327.76	6.56	-42.35
C[C@@H]1CN(S(=O)(=O)C2=CC=C(Cl)C(C#N)=C2)C[C@H]1C(=O)[O-]	REAL300017157932	0	33	-1.0	-49.63	314.79	5.48	-44.15
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1	REAL300017157933	0	48	-1.0	-52.24	388.45	6.41	-45.83
C[C@@H]1CN(S(=O)(=O)C2=CC=C(S(=O)(=O)NC3CC3)C=C2)C[C@H]1C(=O)[O-]	REAL300017157934	0	44	-1.0	-53.68	386.58	2.52	-51.16
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1	REAL300017157935	0	40	-1.0	-54.18	354.10	0.83	-53.35
CC(=O)NCCC1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)S1	REAL300017157936	0	42	-1.0	-56.35	374.37	3.63	-52.72
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)O1	REAL300017157937	0	35	-1.0	-50.01	318.09	3.48	-46.53
CC1=NC(C)=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)S1	REAL300017157938	0	34	-1.0	-47.50	304.82	3.34	-44.16
C[C@@H]1CN(S(=O)(=O)C2=C(F)C=CC=C2[N+](=O)[O-])C[C@H]1C(=O)[O-]	REAL300017157939	0	34	-1.0	-62.44	299.23	6.05	-56.39
C[C@@H]1CN(S(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)C[C@H]1C(=O)[O-]	REAL300017157940	0	35	-1.0	-52.81	334.71	6.42	-46.39
CCOC(=O)C1=C(C)C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C(C)N1	REAL300017157941	0	45	-1.0	-53.00	372.59	5.31	-47.69
C[C@@H]1CN(S(=O)(=O)C2=C(F)C=CC=C2Br)C[C@H]1C(=O)[O-]	REAL300017157942	0	32	-1.0	-50.91	299.11	5.69	-45.22
CC1=NC(C2=CC=C(S(=O)(=O)N3C[C@@H](C)[C@H](C(=O)[O-])C3)S2)=CS1	REAL300017157943	0	38	-1.0	-49.54	357.99	5.25	-44.29
C[C@@H]1CN(S(=O)(=O)C2=CC=C(OCC3CCCCC3)C=C2)C[C@H]1C(=O)[O-]	REAL300017157944	0	52	-1.0	-49.58	412.06	8.29	-41.29
C[C@@H]1CN(S(=O)(=O)C2=CC=CC(C(=O)NCC(F)(F)F)=C2)C[C@H]1C(=O)[O-]	REAL300017157945	0	42	-1.0	-52.04	375.82	4.25	-47.79
COC(=O)C1=CC=C(C)C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1	REAL300017157946	0	41	-1.0	-49.95	340.78	5.83	-44.12
C[C@@H]1CN(S(=O)(=O)C2=CC=C(Cl)C=C2[N+](=O)[O-])C[C@H]1C(=O)[O-]	REAL300017157947	0	34	-1.0	-53.15	315.95	7.06	-46.09
COC1=CC(F)=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1OC	REAL300017157948	0	40	-1.0	-50.41	338.44	3.81	-46.60
COC1=CC(C)=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1OC	REAL300017157949	0	43	-1.0	-48.35	344.83	4.37	-43.98
C[C@@H]1CN(S(=O)(=O)C2=C(Cl)C=C(Cl)C=C2[N+](=O)[O-])C[C@H]1C(=O)[O-]	REAL300017157950	0	34	-1.0	-48.91	324.04	7.04	-41.87
CC1=CC2=CC=CN=C2C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1	REAL300017157951	0	40	-1.0	-55.15	336.54	6.39	-48.76
C[C@@H]1CN(S(=O)(=O)C2=C(Cl)N=C3C=CC=CN32)C[C@H]1C(=O)[O-]	REAL300017157952	0	35	-1.0	-50.91	319.12	5.67	-45.24
C[C@@H]1CN(S(=O)(=O)C2=CN(C)C(C(N)=O)=C2)C[C@H]1C(=O)[O-]	REAL300017157953	0	37	-1.0	-51.76	320.50	0.86	-50.90
CC1=CC(Cl)=CC=C1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157954	0	35	-1.0	-45.41	302.80	5.70	-39.71
CCOC(=O)C1CCCN1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157955	0	43	-1.0	-54.57	354.14	5.43	-49.14
CNC(=O)C1=CC(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=CN1C	REAL300017157956	0	40	-1.0	-51.80	342.43	2.35	-49.45
COC1=CC(C)=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C(C)=C1	REAL300017157957	0	42	-1.0	-47.89	333.64	5.47	-42.42
C[C@@H]1CN(S(=O)(=O)C2=CC3=C(C=C2Cl)CCC(=O)N3)C[C@H]1C(=O)[O-]	REAL300017157958	0	40	-1.0	-51.45	344.82	4.17	-47.28
COC(=O)C1=CC=C(CS(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1	REAL300017157959	0	41	-1.0	-53.84	357.15	6.07	-47.77
COC(=O)C1CCN(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)CC1	REAL300017157960	0	43	-1.0	-49.39	352.78	4.56	-44.83
C[C@@H]1CN(S(=O)(=O)C2=CC=C3NC(=O)CCCC3=C2)C[C@H]1C(=O)[O-]	REAL300017157961	0	43	-1.0	-50.53	354.03	4.81	-45.72
COC(=O)C1=CC=CC(CS(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1	REAL300017157962	0	41	-1.0	-55.19	358.68	6.10	-49.09
CCOC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)O1	REAL300017157963	0	38	-1.0	-49.92	339.95	4.40	-45.52
COC(=O)CCOC1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1	REAL300017157964	0	45	-1.0	-53.91	384.29	5.75	-48.16
COC1=CC(C)=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C=C1C	REAL300017157965	0	42	-1.0	-47.53	335.58	5.22	-42.31
C[C@@H]1CN(S(=O)(=O)C2=CC=C3COC(=O)C3=C2)C[C@H]1C(=O)[O-]	REAL300017157966	0	36	-1.0	-51.87	318.44	5.10	-46.77
CCOC(=O)CCCS(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157967	0	40	-1.0	-51.37	342.77	4.94	-46.43
C[C@@H]1CN(S(=O)(=O)C2=C(Cl)C=CC=C2C(F)(F)F)C[C@H]1C(=O)[O-]	REAL300017157968	0	35	-1.0	-50.84	309.52	6.31	-44.53
C[C@@H]1CN(S(=O)(=O)C2=CC=C(Br)C=C2[N+](=O)[O-])C[C@H]1C(=O)[O-]	REAL300017157969	0	34	-1.0	-52.85	320.51	7.17	-45.68
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157970	0	37	-1.0	-53.62	305.39	6.43	-47.19
C[C@@H]1CN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2Br)C[C@H]1C(=O)[O-]	REAL300017157971	0	34	-1.0	-44.11	315.82	5.77	-38.34
C[C@@H]1CN(S(=O)(=O)C2=C(Br)C=CS2)C[C@H]1C(=O)[O-]	REAL300017157972	0	29	-1.0	-47.84	288.13	4.51	-43.33
C[C@@H]1CN(S(=O)(=O)C2=CC=CC3=C2COC3=O)C[C@H]1C(=O)[O-]	REAL300017157973	0	36	-1.0	-50.49	312.10	4.97	-45.52
CC1=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C2=CC=CN=C2C=C1	REAL300017157974	0	40	-1.0	-50.44	324.22	5.89	-44.55
C[C@@H]1CN(S(=O)(=O)CC2=CC=C(Cl)N=C2)C[C@H]1C(=O)[O-]	REAL300017157975	0	34	-1.0	-52.92	314.06	4.04	-48.88
C[C@@H]1CN(S(=O)(=O)C2=CC3=C(C=C2F)NC(=O)CC3)C[C@H]1C(=O)[O-]	REAL300017157976	0	40	-1.0	-49.92	341.06	3.85	-46.07
C[C@@H]1CN(S(=O)(=O)C2=CC(Br)=CN=C2Cl)C[C@H]1C(=O)[O-]	REAL300017157977	0	31	-1.0	-47.11	303.60	3.82	-43.29
C[C@@H]1CN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2F)C[C@H]1C(=O)[O-]	REAL300017157978	0	34	-1.0	-48.89	307.99	5.28	-43.61
C[C@@H]1CN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C(Br)=C2)C[C@H]1C(=O)[O-]	REAL300017157979	0	34	-1.0	-47.56	322.97	5.80	-41.76
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157980	0	41	-1.0	-53.64	359.65	3.28	-50.36
CCN1C=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C([N+](=O)[O-])=N1	REAL300017157981	0	37	-1.0	-49.80	332.17	5.50	-44.30
C[C@@H]1CN(S(=O)(=O)C2=CC=CC(F)=C2[N+](=O)[O-])C[C@H]1C(=O)[O-]	REAL300017157982	0	34	-1.0	-50.59	314.57	6.18	-44.41
C[C@@H]1CN(S(=O)(=O)C2=CC(F)=CC([N+](=O)[O-])=C2)C[C@H]1C(=O)[O-]	REAL300017157983	0	34	-1.0	-44.79	314.71	5.46	-39.33
C[C@@H]1CN(S(=O)(=O)C2=CC=C(OCC(F)(F)F)C=C2)C[C@H]1C(=O)[O-]	REAL300017157984	0	39	-1.0	-51.31	348.40	5.36	-45.95
C[C@@H]1CN(S(=O)(=O)C2=CC(Br)=CC=C2[N+](=O)[O-])C[C@H]1C(=O)[O-]	REAL300017157985	0	34	-1.0	-53.83	320.54	7.16	-46.67
C[C@@H]1CN(S(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C=C2)C[C@H]1C(=O)[O-]	REAL300017157986	0	46	-1.0	-51.10	388.74	7.95	-43.15
C[C@@H]1CN(S(=O)(=O)C2=CC=C(NS(C)(=O)=O)C=C2F)C[C@H]1C(=O)[O-]	REAL300017157987	0	40	-1.0	-55.02	356.97	1.23	-53.79
C[C@@H]1CN(S(=O)(=O)C2=CC=C([N-]S(C)(=O)=O)C=C2F)C[C@H]1C(=O)[O-]	REAL300017157987	1	39	-2.0	-91.37	350.04	1.40	-89.97
CCC(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)=C1	REAL300017157988	0	40	-1.0	-56.70	342.58	6.00	-50.70
CCOC(=O)N1CCN(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)CC1	REAL300017157989	0	45	-1.0	-49.51	366.82	3.52	-45.99
COC1=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C2=CC=C(Cl)N=C2C=C1	REAL300017157990	0	41	-1.0	-51.69	357.12	5.94	-45.75
C[C@@H]1CN(S(=O)(=O)C2=CN(CC3=CC=CC=C3)N=C2)C[C@H]1C(=O)[O-]	REAL300017157991	0	42	-1.0	-49.72	366.05	6.32	-43.40
C[C@@H]1CN(S(=O)(=O)C2=CN=C3NC=CC=C23)C[C@H]1C(=O)[O-]	REAL300017157992	0	35	-1.0	-64.87	306.36	3.86	-61.01
CC(C)CCN(CCC(C)C)S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157993	0	54	-1.0	-48.29	416.04	7.62	-40.67
C[C@@H]1CN(S(=O)(=O)C2=CC=C(NS(C)(=O)=O)C=C2)C[C@H]1C(=O)[O-]	REAL300017157994	0	40	-1.0	-57.88	351.05	1.38	-56.50
C[C@@H]1CN(S(=O)(=O)CC2=CC=CC(F)=C2)C[C@H]1C(=O)[O-]	REAL300017157995	0	35	-1.0	-49.81	310.28	5.51	-44.30
C[C@@H]1CN(S(=O)(=O)C2=CC=C(F)C(S(C)(=O)=O)=C2)C[C@H]1C(=O)[O-]	REAL300017157996	0	38	-1.0	-53.14	343.66	2.21	-50.93
CCOC1=CC=C(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)[O-])C2)C2=CC=CC=C12	REAL300017157997	0	45	-1.0	-51.62	365.09	7.06	-44.56
CCOC1=CC=C(C)C=C1S(=O)(=O)N1C[C@@H](C)[C@H](C(=O)[O-])C1	REAL300017157998	0	42	-1.0	-51.80	344.46	6.11	-45.69
C[C@@H]1CN(S(=O)(=O)C2=CC=CC(N3C=NN=N3)=C2)C[C@H]1C(=O)[O-]	REAL300017157999	0	37	-1.0	-65.47	327.83	4.90	-60.57
C[C@@H]1CN(S(=O)(=O)C2=CN(C3=CC=CC=C3)N=C2)C[C@H]1C(=O)[O-]	REAL300017158000	0	39	-1.0	-53.31	340.65	5.86	-47.45
CC1=CC=C(CS(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1F	REAL300017179639	0	38	-1.0	-54.39	325.20	6.29	-48.10
N#CCC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179640	0	36	-1.0	-58.66	316.14	6.19	-52.47
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=CC(F)=C1F	REAL300017179641	0	38	-1.0	-49.12	339.48	5.75	-43.37
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017179642	0	44	-1.0	-52.14	357.56	6.21	-45.93
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017179643	0	50	-1.0	-48.84	359.87	6.42	-42.42
CC1=NC2=C(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])C=CC=C2C=C1	REAL300017179644	0	40	-1.0	-58.47	330.56	6.50	-51.97
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017179645	0	40	-1.0	-63.96	337.91	6.94	-57.02
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017179646	0	43	-1.0	-53.23	351.76	3.35	-49.88
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179647	0	46	-1.0	-55.57	392.02	6.19	-49.38
CCCN1C=NC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179648	0	38	-1.0	-51.74	320.33	5.49	-46.25
N#CC1=CC(F)=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1Br	REAL300017179649	0	33	-1.0	-47.12	316.61	5.90	-41.22
N#CC1=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=CS1	REAL300017179650	0	30	-1.0	-49.81	278.78	4.30	-45.51
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CC1CCC(F)CC1	REAL300017179651	0	41	-1.0	-51.01	324.12	6.09	-44.92
CC1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=CC=C1Cl	REAL300017179652	0	35	-1.0	-49.55	309.35	6.12	-43.43
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017179653	0	38	-1.0	-52.83	321.16	5.76	-47.07
CC1=CSC(C2=CC=C(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])C=C2)=N1	REAL300017179654	0	41	-1.0	-51.47	360.13	6.47	-45.00
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1F	REAL300017179655	0	38	-1.0	-49.23	345.82	6.14	-43.09
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179656	0	41	-1.0	-55.63	350.82	6.28	-49.35
CC1=C(Br)C=CC=C1CS(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179657	0	38	-1.0	-50.40	331.19	6.75	-43.65
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017179658	0	35	-1.0	-51.26	318.67	6.11	-45.15
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017179659	0	32	-1.0	-47.97	311.91	6.15	-41.82
CC1=CC(C(N)=O)=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179660	0	39	-1.0	-54.44	329.17	2.20	-52.24
CCCCCCCCOC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179661	0	57	-1.0	-51.56	454.23	9.93	-41.63
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179662	0	47	-1.0	-57.12	383.76	7.36	-49.76
CCC1CCN(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])CC1	REAL300017179663	0	43	-1.0	-50.31	331.48	5.44	-44.87
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017179664	0	38	-1.0	-53.06	325.31	6.61	-46.45
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CCC1=CC=CC=C1F	REAL300017179665	0	38	-1.0	-56.55	324.35	6.57	-49.98
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017179666	0	38	-1.0	-52.09	331.55	6.90	-45.19
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179667	0	36	-1.0	-51.13	325.41	5.57	-45.56
COC1=CC2=C(C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-])C(=O)NCCC2	REAL300017179668	0	47	-1.0	-64.25	374.49	3.99	-60.26
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])S2)C1	REAL300017179669	0	43	-1.0	-53.28	365.17	5.57	-47.71
CC1=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017179670	0	39	-1.0	-53.61	350.90	7.52	-46.09
COC1CCN(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])CC1	REAL300017179671	0	41	-1.0	-52.04	324.41	3.20	-48.84
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017179672	0	35	-1.0	-50.81	323.30	6.18	-44.63
CCC(C)OC1=CC=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179673	0	45	-1.0	-49.45	362.86	6.43	-43.02
CC(CC(F)(F)F)CS(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179674	0	37	-1.0	-54.12	308.92	5.24	-48.88
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017179675	0	39	-1.0	-52.06	330.98	6.62	-45.44
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])=C2)=N1	REAL300017179676	0	44	-1.0	-57.33	358.81	4.61	-52.72
COC1=CC(F)=CC=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179677	0	36	-1.0	-50.53	304.45	4.95	-45.58
COC(=O)C1=C(C)C=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])O1	REAL300017179678	0	38	-1.0	-48.24	331.28	4.39	-43.85
CCC1=NC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=CN1CC1CC1	REAL300017179679	0	45	-1.0	-61.06	374.52	6.90	-54.16
CC(=O)N1CC2=CC=C(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])C=C2C1	REAL300017179680	0	43	-1.0	-53.94	356.87	5.27	-48.67
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017179681	0	35	-1.0	-49.08	313.28	4.29	-44.79
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017179682	0	35	-1.0	-62.52	325.72	4.70	-57.82
CCCOC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1C(C)C	REAL300017179683	0	51	-1.0	-52.15	405.27	8.05	-44.10
CC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017179684	0	40	-1.0	-48.60	329.25	7.08	-41.52
CN1N=CC(C2CC2)=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179685	0	39	-1.0	-48.90	320.27	4.92	-43.98
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017179686	0	45	-1.0	-53.46	376.20	7.27	-46.19
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017179687	0	46	-1.0	-48.86	390.71	8.11	-40.75
COC(CS(=O)(=O)N1CCC[C@H]1CC(=O)[O-])C1=CC=C(F)C=C1	REAL300017179688	0	42	-1.0	-54.99	355.46	6.12	-48.87
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017179689	0	44	-1.0	-52.32	357.23	6.19	-46.13
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1Cl	REAL300017179690	0	40	-1.0	-50.99	355.11	3.94	-47.05
COC(=O)C1=CC=CC2=C(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])C=CC=C12	REAL300017179691	0	44	-1.0	-54.65	357.45	7.56	-47.09
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1C	REAL300017179692	0	43	-1.0	-52.97	358.05	4.08	-48.89
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CC1(C(F)F)CCCC1	REAL300017179693	0	41	-1.0	-47.04	323.12	6.06	-40.98
CCOC1(CS(=O)(=O)N2CCC[C@H]2CC(=O)[O-])CCOCC1	REAL300017179694	0	46	-1.0	-51.06	351.88	3.57	-47.49
CCOC(CS(=O)(=O)N1CCC[C@H]1CC(=O)[O-])C1CC1	REAL300017179695	0	42	-1.0	-53.16	339.08	5.17	-47.99
COC(=O)C1=CC(F)=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1F	REAL300017179696	0	38	-1.0	-49.40	335.49	5.69	-43.71
CC(=O)N1CCC2=CC(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])=C(Cl)C=C21	REAL300017179697	0	43	-1.0	-55.69	358.95	6.39	-49.30
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179698	0	35	-1.0	-48.36	314.37	3.66	-44.70
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017179699	0	43	-1.0	-49.37	373.11	8.83	-40.54
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179700	0	35	-1.0	-50.04	310.30	6.27	-43.77
CC1=CC=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1Br	REAL300017179701	0	35	-1.0	-50.28	300.38	6.02	-44.26
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179702	0	38	-1.0	-50.46	320.35	5.91	-44.55
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017179703	0	40	-1.0	-52.34	333.11	2.58	-49.76
COC1=CC(Br)=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179704	0	36	-1.0	-51.02	324.69	4.92	-46.10
COC1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017179705	0	38	-1.0	-50.32	329.42	5.76	-44.56
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179706	0	38	-1.0	-52.93	322.04	6.64	-46.29
COCCN1C=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=N1	REAL300017179707	0	39	-1.0	-48.67	334.22	2.41	-46.26
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179708	0	45	-1.0	-49.07	363.88	6.54	-42.53
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017179709	0	39	-1.0	-57.25	338.25	5.54	-51.71
CCCCCCCCN1N=C(C)C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1C	REAL300017179710	0	59	-1.0	-54.52	460.38	9.57	-44.95
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017179711	0	40	-1.0	-55.98	347.12	7.21	-48.77
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017179712	0	32	-1.0	-50.50	300.90	5.68	-44.82
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017179713	0	35	-1.0	-48.85	310.59	5.68	-43.17
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017179714	0	39	-1.0	-71.68	338.47	2.88	-68.80
CCN1C(=O)OC2=CC(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])=CC=C21	REAL300017179715	0	41	-1.0	-48.96	349.15	5.73	-43.23
CC1=C(Br)C=CC=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179716	0	35	-1.0	-49.07	299.08	6.07	-43.00
COCC1=CC=CC=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179717	0	39	-1.0	-50.59	313.58	4.82	-45.77
COC1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=CC=C1Br	REAL300017179718	0	36	-1.0	-48.47	323.16	4.74	-43.73
CS(=O)(=O)C1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C(Cl)S1	REAL300017179719	0	35	-1.0	-57.31	336.83	1.96	-55.35
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017179720	0	35	-1.0	-50.36	318.48	3.87	-46.49
CC1(C)CC2=CC(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])=CC=C2O1	REAL300017179721	0	43	-1.0	-51.86	350.54	6.01	-45.85
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1F	REAL300017179722	0	40	-1.0	-52.03	351.98	1.55	-50.48
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1F	REAL300017179723	0	43	-1.0	-51.15	373.44	2.45	-48.70
CCC(=O)NCC1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=CC=C1OC	REAL300017179724	0	49	-1.0	-53.33	404.26	3.90	-49.43
CCC1=CC=C(CS(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179725	0	41	-1.0	-51.86	341.71	7.04	-44.82
COC1=CC=C(Br)C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179726	0	36	-1.0	-52.37	312.40	4.77	-47.60
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017179727	0	47	-1.0	-56.68	387.01	5.20	-51.48
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179728	0	41	-1.0	-54.83	355.42	3.19	-51.64
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017179729	0	34	-1.0	-48.53	321.34	4.67	-43.86
CC(=O)C1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=CC=C1Br	REAL300017179730	0	37	-1.0	-49.31	331.37	6.05	-43.26
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179731	0	37	-1.0	-60.54	322.79	5.84	-54.70
N#CC1=CC(Br)=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179732	0	33	-1.0	-48.86	315.99	6.01	-42.85
CCOC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1Br	REAL300017179733	0	39	-1.0	-47.50	345.00	5.65	-41.85
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017179734	0	46	-1.0	-57.84	390.90	4.46	-53.38
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017179735	0	35	-1.0	-55.50	309.50	5.63	-49.87
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179736	0	45	-1.0	-51.81	383.59	6.51	-45.30
CC1(C)CN(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])CCO1	REAL300017179737	0	41	-1.0	-49.81	316.29	3.05	-46.76
COC1=C(C)C=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1C	REAL300017179738	0	42	-1.0	-51.02	346.72	5.66	-45.36
CC(C)CCOC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179739	0	48	-1.0	-51.56	385.80	7.33	-44.23
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017179740	0	46	-1.0	-50.86	368.82	7.24	-43.62
CC(C)COC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179741	0	45	-1.0	-51.70	366.84	6.72	-44.98
CCCOC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179742	0	42	-1.0	-51.71	346.74	6.03	-45.68
COC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1Cl	REAL300017179743	0	36	-1.0	-47.79	318.76	4.62	-43.17
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017179744	0	36	-1.0	-50.35	328.52	4.89	-45.46
COC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1C	REAL300017179745	0	39	-1.0	-52.60	323.45	5.04	-47.56
CC1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=CC=C1OC(C)C	REAL300017179746	0	45	-1.0	-52.09	363.26	6.61	-45.48
COC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C(C)=C1	REAL300017179747	0	39	-1.0	-52.02	310.61	4.84	-47.18
COCCOC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179748	0	43	-1.0	-54.52	358.86	4.50	-50.02
COCCOC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1C	REAL300017179749	0	46	-1.0	-54.59	378.90	5.24	-49.35
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CC1=CC=CC=C1F	REAL300017179750	0	35	-1.0	-57.04	304.19	5.61	-51.43
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179751	0	43	-1.0	-53.37	363.78	4.43	-48.94
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017179752	0	47	-1.0	-51.67	378.65	4.51	-47.16
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179753	0	42	-1.0	-53.00	345.38	4.66	-48.34
CC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C(Br)=C1	REAL300017179754	0	35	-1.0	-49.54	304.50	6.12	-43.42
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179755	0	38	-1.0	-56.29	340.59	2.87	-53.42
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179756	0	38	-1.0	-57.02	337.71	7.07	-49.95
N#CC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1Cl	REAL300017179757	0	33	-1.0	-46.10	309.44	5.57	-40.53
CC1=CC(Br)=CC=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179758	0	35	-1.0	-49.73	302.08	6.16	-43.57
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1C	REAL300017179759	0	40	-1.0	-50.05	318.76	7.60	-42.45
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179760	0	38	-1.0	-55.71	334.81	6.01	-49.70
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179761	0	41	-1.0	-64.53	342.80	2.72	-61.81
N#CC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C(C(F)(F)F)=C1	REAL300017179762	0	36	-1.0	-53.52	322.41	6.86	-46.66
N#CC1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=CC=C1Cl	REAL300017179763	0	33	-1.0	-45.81	309.47	5.57	-40.24
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179764	0	48	-1.0	-56.60	384.55	6.74	-49.86
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017179765	0	44	-1.0	-54.99	382.89	2.86	-52.13
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179766	0	40	-1.0	-55.39	350.50	1.18	-54.21
CC(=O)NCCC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])S1	REAL300017179767	0	42	-1.0	-59.19	370.47	3.76	-55.43
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])O1	REAL300017179768	0	35	-1.0	-53.43	315.28	3.67	-49.76
CC1=NC(C)=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])S1	REAL300017179769	0	34	-1.0	-50.32	302.35	3.31	-47.01
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017179770	0	34	-1.0	-65.76	291.67	6.84	-58.92
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017179771	0	35	-1.0	-50.07	332.29	6.59	-43.48
CCOC(=O)C1=C(C)C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C(C)N1	REAL300017179772	0	45	-1.0	-48.88	368.36	5.67	-43.21
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017179773	0	32	-1.0	-55.96	290.87	5.86	-50.10
CC1=NC(C2=CC=C(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])S2)=CS1	REAL300017179774	0	38	-1.0	-52.22	353.80	5.39	-46.83
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017179775	0	52	-1.0	-51.70	408.47	8.63	-43.07
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017179776	0	42	-1.0	-52.08	370.29	4.34	-47.74
COC(=O)C1=CC=C(C)C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179777	0	41	-1.0	-59.88	335.55	6.16	-53.72
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017179778	0	34	-1.0	-55.83	313.29	7.00	-48.83
COC1=CC(F)=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1OC	REAL300017179779	0	40	-1.0	-50.98	334.88	4.20	-46.78
COC1=CC(C)=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1OC	REAL300017179780	0	43	-1.0	-53.94	340.74	4.39	-49.55
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017179781	0	34	-1.0	-54.86	307.75	7.43	-47.43
CC1=CC2=CC=CN=C2C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179782	0	40	-1.0	-58.16	331.56	6.60	-51.56
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017179783	0	35	-1.0	-51.80	313.60	5.93	-45.87
CN1C=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1C(N)=O	REAL300017179784	0	37	-1.0	-52.60	316.32	0.96	-51.64
CC1=CC(Cl)=CC=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179785	0	35	-1.0	-49.84	297.52	6.05	-43.79
CCOC(=O)C1CCCN1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179786	0	43	-1.0	-56.65	348.44	4.96	-51.69
CNC(=O)C1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=CN1C	REAL300017179787	0	40	-1.0	-53.29	337.94	2.47	-50.82
COC1=CC(C)=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C(C)=C1	REAL300017179788	0	42	-1.0	-49.87	327.11	5.76	-44.11
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017179789	0	40	-1.0	-54.74	339.85	4.55	-50.19
COC(=O)C1=CC=C(CS(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179790	0	41	-1.0	-54.28	353.55	6.26	-48.02
COC(=O)C1CCN(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])CC1	REAL300017179791	0	43	-1.0	-55.19	347.03	4.83	-50.36
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017179792	0	43	-1.0	-54.67	349.37	5.14	-49.53
COC(=O)C1=CC=CC(CS(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179793	0	41	-1.0	-56.50	352.22	6.41	-50.09
CCOC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])O1	REAL300017179794	0	38	-1.0	-53.75	337.43	4.61	-49.14
COC(=O)CCOC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179795	0	45	-1.0	-53.91	380.70	6.07	-47.84
COC1=CC(C)=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1C	REAL300017179796	0	42	-1.0	-52.97	330.38	5.55	-47.42
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017179797	0	36	-1.0	-65.30	311.38	5.13	-60.17
CCOC(=O)CCCS(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179798	0	40	-1.0	-58.84	336.31	5.24	-53.60
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017179799	0	35	-1.0	-56.17	302.22	6.54	-49.63
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017179800	0	34	-1.0	-55.63	317.85	7.11	-48.52
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179801	0	37	-1.0	-49.41	297.13	6.27	-43.14
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017179802	0	34	-1.0	-45.08	311.13	6.15	-38.93
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=C(Br)C=CS1	REAL300017179803	0	29	-1.0	-49.96	286.61	4.46	-45.50
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017179804	0	36	-1.0	-50.55	305.80	5.22	-45.33
CC1=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C2=CC=CN=C2C=C1	REAL300017179805	0	40	-1.0	-50.67	319.23	6.19	-44.48
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017179806	0	34	-1.0	-53.97	309.10	4.39	-49.58
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017179807	0	40	-1.0	-51.25	336.01	4.19	-47.06
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017179808	0	31	-1.0	-46.14	296.43	4.10	-42.04
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017179809	0	34	-1.0	-45.87	304.00	5.67	-40.20
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017179810	0	34	-1.0	-45.49	317.65	5.90	-39.59
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179811	0	41	-1.0	-58.86	353.17	3.56	-55.30
CCN1C=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C([N+](=O)[O-])=N1	REAL300017179812	0	37	-1.0	-50.56	320.11	5.75	-44.81
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017179813	0	34	-1.0	-51.15	298.98	6.32	-44.83
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017179814	0	34	-1.0	-46.72	308.47	5.74	-40.98
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017179815	0	39	-1.0	-51.71	344.82	5.69	-46.02
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017179816	0	34	-1.0	-56.52	315.47	7.15	-49.37
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017179817	0	46	-1.0	-52.10	385.16	8.28	-43.82
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C(F)=C1	REAL300017179818	0	40	-1.0	-56.38	352.75	1.63	-54.75
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C(F)=C1	REAL300017179818	1	39	-2.0	-97.39	346.05	1.80	-95.59
CCC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179819	0	40	-1.0	-52.86	335.95	6.05	-46.81
CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])CC1	REAL300017179820	0	45	-1.0	-53.50	362.11	3.86	-49.64
COC1=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C2=CC=C(Cl)N=C2C=C1	REAL300017179821	0	41	-1.0	-54.32	347.71	6.03	-48.29
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017179822	0	42	-1.0	-55.94	360.52	6.37	-49.57
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CN=C2NC=CC=C12	REAL300017179823	0	35	-1.0	-70.34	304.44	4.09	-66.25
CC(C)CCN(CCC(C)C)S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179824	0	54	-1.0	-50.88	410.51	7.93	-42.95
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179825	0	40	-1.0	-55.71	347.41	1.72	-53.99
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CC1=CC=CC(F)=C1	REAL300017179826	0	35	-1.0	-53.22	303.81	5.83	-47.39
CS(=O)(=O)C1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=CC=C1F	REAL300017179827	0	38	-1.0	-61.78	338.96	2.55	-59.23
CCOC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C2=CC=CC=C12	REAL300017179828	0	45	-1.0	-53.31	358.58	7.41	-45.90
CCOC1=CC=C(C)C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179829	0	42	-1.0	-54.75	341.62	6.48	-48.27
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017179830	0	37	-1.0	-55.00	321.52	4.95	-50.05
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017179831	0	39	-1.0	-55.08	335.12	5.92	-49.16
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017179832	0	34	-1.0	-55.71	318.28	6.14	-49.57
N#CC1=C(F)C=CC=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179833	0	33	-1.0	-49.95	290.04	5.20	-44.75
CCOCCOC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179834	0	46	-1.0	-54.54	380.72	5.46	-49.08
CCCCCOC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179835	0	48	-1.0	-51.56	389.73	7.59	-43.97
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017179836	0	34	-1.0	-53.82	297.72	6.63	-47.19
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=CC=C1F	REAL300017179837	0	38	-1.0	-50.03	333.22	5.68	-44.35
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C(Cl)C=C1Cl	REAL300017179838	0	38	-1.0	-47.62	347.27	6.40	-41.22
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179839	0	42	-1.0	-60.98	352.72	5.56	-55.42
COC(=O)CC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])S1	REAL300017179840	0	38	-1.0	-56.10	343.77	5.44	-50.66
COC(=O)C1=CSC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179841	0	35	-1.0	-48.73	322.36	4.49	-44.24
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179842	0	44	-1.0	-60.00	353.34	6.74	-53.26
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=CC=C1Cl	REAL300017179843	0	38	-1.0	-49.23	341.21	6.05	-43.18
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=CC=C1C	REAL300017179844	0	41	-1.0	-49.41	344.02	6.19	-43.22
COC(=O)C1=CC=C(F)C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179845	0	38	-1.0	-56.23	330.51	5.63	-50.60
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017179846	0	42	-1.0	-51.07	322.58	7.04	-44.03
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017179847	0	38	-1.0	-56.52	326.04	6.57	-49.95
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CN=CC(Br)=C1	REAL300017179848	0	31	-1.0	-47.87	289.60	3.54	-44.33
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017179849	0	36	-1.0	-48.30	330.26	6.47	-41.83
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C2COCC2=C1	REAL300017179850	0	37	-1.0	-49.68	308.76	4.04	-45.64
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017179851	0	37	-1.0	-49.30	324.55	0.48	-48.82
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])C=C2S1	REAL300017179852	0	46	-1.0	-51.77	386.06	6.71	-45.06
COC(=O)CC1(CS(=O)(=O)N2CCC[C@H]2CC(=O)[O-])CC1	REAL300017179853	0	41	-1.0	-51.28	340.28	5.33	-45.95
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179854	0	37	-1.0	-55.50	331.45	5.27	-50.23
CC1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C(F)C=C1F	REAL300017179855	0	35	-1.0	-46.99	302.92	5.70	-41.29
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179856	0	39	-1.0	-54.46	337.88	6.06	-48.40
CC(C)N1N=CC2=CC(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])=CC=C21	REAL300017179857	0	44	-1.0	-51.98	363.72	6.30	-45.68
CCCCCCN1C=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C(=O)NC1=O	REAL300017179858	0	50	-1.0	-49.05	407.88	5.76	-43.29
CC1=CN(C2=CC=C(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])C=C2F)N=C1	REAL300017179859	0	42	-1.0	-59.65	358.50	7.04	-52.61
COC(=O)C1=CC(OC)=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])S1	REAL300017179860	0	39	-1.0	-54.91	351.70	4.20	-50.71
CCS(=O)(=O)NCCS(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179861	0	39	-1.0	-61.55	337.47	-0.23	-61.78
CC1=CC(F)=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1F	REAL300017179862	0	35	-1.0	-50.40	302.91	5.71	-44.69
CC1=CC(Cl)=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017179863	0	37	-1.0	-52.82	323.89	6.52	-46.30
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(Br)O1	REAL300017179864	0	29	-1.0	-51.73	280.15	3.61	-48.12
CC1=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])OC2=CC=C(F)C=C12	REAL300017179865	0	38	-1.0	-53.53	329.72	6.17	-47.36
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017179866	0	29	-1.0	-46.76	295.69	5.12	-41.64
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017179867	0	35	-1.0	-50.84	319.66	6.32	-44.52
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017179868	0	35	-1.0	-50.89	329.97	6.76	-44.13
CC1=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C2=CC(Cl)=CC=C2S1	REAL300017179869	0	38	-1.0	-48.06	340.35	7.91	-40.15
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CSC2=CC=C(Cl)C=C12	REAL300017179870	0	35	-1.0	-49.46	321.61	6.74	-42.72
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017179871	0	38	-1.0	-55.53	322.03	7.97	-47.56
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017179872	0	38	-1.0	-53.12	325.09	7.65	-45.47
CN1C=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1C(=O)NCC(F)(F)F	REAL300017179873	0	43	-1.0	-53.71	378.63	3.78	-49.93
CCOC(=O)C1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=CN1C	REAL300017179874	0	42	-1.0	-61.47	357.55	5.86	-55.61
CCOC(=O)C1CC2=CC(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])=CC=C2O1	REAL300017179875	0	46	-1.0	-51.91	386.58	7.01	-44.90
CS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1F	REAL300017179876	0	38	-1.0	-53.36	338.34	2.31	-51.05
CS(=O)(=O)CC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179877	0	41	-1.0	-58.73	363.77	4.83	-53.90
CN1N=CN=C1COC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179878	0	45	-1.0	-58.70	380.43	6.53	-52.17
CC1=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])SC2=CC=CC(F)=C12	REAL300017179879	0	38	-1.0	-53.01	328.43	7.06	-45.95
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017179880	0	43	-1.0	-60.12	373.62	2.09	-58.03
N#CC1=CC(F)=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C(F)=C1	REAL300017179881	0	33	-1.0	-51.66	303.21	5.69	-45.97
CC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1N(C)C	REAL300017179882	0	43	-1.0	-53.17	348.49	5.65	-47.52
CN1C(Cl)=NC=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179883	0	32	-1.0	-46.87	290.24	3.93	-42.94
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179884	0	37	-1.0	-55.12	321.52	6.56	-48.56
CSC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1Cl	REAL300017179885	0	36	-1.0	-47.37	328.44	6.23	-41.14
CN1C=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])N=C1Cl	REAL300017179886	0	32	-1.0	-48.51	294.57	3.63	-44.88
N#CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179887	0	35	-1.0	-51.69	309.13	5.60	-46.09
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017179888	0	44	-1.0	-53.93	374.59	7.54	-46.39
CN(C)C1=CC=C(Br)C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179889	0	40	-1.0	-50.97	333.58	5.88	-45.09
CC1=NN2C=C(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])C=NC2=C1Cl	REAL300017179890	0	37	-1.0	-50.98	334.71	5.00	-45.98
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179891	0	38	-1.0	-56.61	337.76	7.06	-49.55
CCC1=NN(C)C(CC)=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179892	0	44	-1.0	-50.40	340.04	5.10	-45.30
CCC1=NOC2=NC=C(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])C=C12	REAL300017179893	0	39	-1.0	-48.70	335.14	2.72	-45.98
CC1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=CC([N+](=O)[O-])=C1F	REAL300017179894	0	37	-1.0	-46.70	326.91	6.32	-40.38
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1	REAL300017179895	0	38	-1.0	-50.83	340.18	7.64	-43.19
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179896	0	38	-1.0	-56.49	327.43	6.61	-49.88
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017179897	0	35	-1.0	-68.52	303.53	4.20	-64.32
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017179898	0	35	-1.0	-48.01	332.41	6.65	-41.36
NC(=O)COC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179899	0	40	-1.0	-63.59	349.99	3.24	-60.35
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017179900	0	31	-1.0	-46.55	292.51	4.01	-42.54
COC(=O)C1CCCCC1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179901	0	44	-1.0	-55.95	343.64	6.68	-49.27
COC(=O)C1(C2=CC=C(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])C=C2)CC1	REAL300017179902	0	45	-1.0	-55.07	372.23	7.64	-47.43
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CN2CCCCC2=N1	REAL300017179903	0	39	-1.0	-62.58	319.78	5.06	-57.52
N#CC1=CC(Cl)=CC=C1CS(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179904	0	36	-1.0	-49.10	333.68	6.31	-42.79
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017179905	0	38	-1.0	-48.06	341.79	2.85	-45.21
COC1=CC(Br)=C(F)C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179906	0	36	-1.0	-51.43	325.41	5.56	-45.87
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017179907	0	41	-1.0	-60.41	339.56	8.79	-51.62
CCC1=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C(C(=O)OC)O1	REAL300017179908	0	41	-1.0	-54.83	340.79	4.99	-49.84
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017179909	0	49	-1.0	-59.01	385.48	6.55	-52.46
COC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C(C)=C1F	REAL300017179910	0	39	-1.0	-49.23	318.11	4.99	-44.24
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017179911	0	52	-1.0	-61.50	391.90	6.66	-54.84
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017179912	0	46	-1.0	-56.66	366.95	5.37	-51.29
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017179913	0	43	-1.0	-55.49	372.30	5.91	-49.58
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179914	0	40	-1.0	-54.50	349.19	7.21	-47.29
N#CC1(CS(=O)(=O)N2CCC[C@H]2CC(=O)[O-])CCCCC1	REAL300017179915	0	42	-1.0	-54.81	328.62	5.94	-48.87
CC1(CS(=O)(=O)N2CCC[C@H]2CC(=O)[O-])CCCCC1	REAL300017179916	0	44	-1.0	-49.65	324.93	6.35	-43.30
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017179917	0	41	-1.0	-52.52	336.32	6.21	-46.31
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017179918	0	35	-1.0	-50.41	313.48	3.65	-46.76
COC1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=CC=C1F	REAL300017179919	0	36	-1.0	-48.58	308.96	4.14	-44.44
COCCOC1=CC=C(F)C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179920	0	43	-1.0	-56.02	357.41	5.29	-50.73
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179921	0	46	-1.0	-55.95	385.22	6.26	-49.69
CC(C)C1=CC=CC=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179922	0	41	-1.0	-52.64	316.72	6.61	-46.03
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017179923	0	46	-1.0	-53.74	384.00	8.42	-45.32
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])=CC=C2O1	REAL300017179924	0	47	-1.0	-50.87	397.59	7.68	-43.19
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179925	0	44	-1.0	-59.66	357.42	7.08	-52.58
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017179926	0	32	-1.0	-45.05	302.09	5.90	-39.15
CC1=C(Cl)SC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179927	0	32	-1.0	-47.19	302.82	5.23	-41.96
COC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C(F)=C1	REAL300017179928	0	36	-1.0	-49.54	305.24	4.29	-45.25
CC1=CC=C(C)C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1[N+](=O)[O-]	REAL300017179929	0	40	-1.0	-67.72	327.44	8.01	-59.71
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017179930	0	38	-1.0	-53.54	334.91	6.80	-46.74
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017179931	0	42	-1.0	-48.00	352.22	7.58	-40.42
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179932	0	40	-1.0	-52.37	339.93	3.24	-49.13
CN(C)C1=CC=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179933	0	40	-1.0	-52.76	325.64	5.21	-47.55
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017179934	0	38	-1.0	-50.68	321.69	5.38	-45.30
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017179936	0	35	-1.0	-51.42	307.07	5.71	-45.71
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017179937	0	35	-1.0	-48.14	329.05	6.31	-41.83
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017179938	0	35	-1.0	-46.54	314.51	6.00	-40.54
CC1=CC(Br)=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179939	0	35	-1.0	-47.55	315.96	6.05	-41.50
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179940	0	43	-1.0	-58.82	346.78	3.45	-55.37
CSC1=CC=CC=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179941	0	36	-1.0	-53.83	302.88	5.74	-48.09
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179942	0	43	-1.0	-67.48	355.45	4.50	-62.98
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017179943	0	44	-1.0	-52.45	366.66	4.51	-47.94
COC1=C(F)C=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017179944	0	38	-1.0	-47.10	337.36	5.83	-41.27
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017179945	0	42	-1.0	-54.17	364.08	4.32	-49.85
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017179946	0	43	-1.0	-65.85	372.78	6.84	-59.01
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C(OC)=C1	REAL300017179947	0	42	-1.0	-51.75	352.72	5.55	-46.20
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179948	0	35	-1.0	-49.72	310.30	6.28	-43.44
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017179949	0	40	-1.0	-59.02	327.91	6.83	-52.19
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017179950	0	40	-1.0	-56.73	338.73	6.13	-50.60
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017179951	0	38	-1.0	-57.60	314.74	1.51	-56.09
CN1C(=O)N(C)C2=CC(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])=CC=C21	REAL300017179952	0	42	-1.0	-51.81	353.33	5.69	-46.12
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017179953	0	37	-1.0	-58.63	322.15	5.19	-53.44
COC1=CC(F)=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C(F)=C1	REAL300017179954	0	36	-1.0	-54.65	312.04	4.61	-50.04
CCOC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C(C)=C1	REAL300017179955	0	42	-1.0	-51.67	332.10	5.76	-45.91
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179956	0	40	-1.0	-61.11	350.48	1.18	-59.93
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179957	0	41	-1.0	-52.59	333.40	6.48	-46.11
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017179958	0	36	-1.0	-53.84	308.17	5.15	-48.69
CSC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179959	0	36	-1.0	-52.07	314.08	6.03	-46.04
CCCOC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179960	0	44	-1.0	-52.06	371.95	7.39	-44.67
CCC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179961	0	42	-1.0	-60.56	350.37	4.71	-55.85
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017179962	0	38	-1.0	-53.15	336.14	6.75	-46.40
CCN(CC1=CC=CC=C1)S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179963	0	43	-1.0	-49.98	343.90	6.67	-43.31
CCN1C=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])N=C1C	REAL300017179964	0	38	-1.0	-54.74	319.46	4.80	-49.94
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017179965	0	31	-1.0	-45.64	292.17	3.93	-41.71
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017179966	0	38	-1.0	-54.12	313.18	4.72	-49.40
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL300017179967	0	37	-1.0	-52.77	303.46	5.25	-47.52
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017179968	0	44	-1.0	-54.12	369.67	6.84	-47.28
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017179969	0	32	-1.0	-49.20	282.08	5.06	-44.14
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017179970	0	32	-1.0	-49.69	297.07	5.62	-44.07
CC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1C(F)(F)F	REAL300017179971	0	38	-1.0	-53.92	328.28	6.52	-47.40
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017179972	0	38	-1.0	-49.81	346.68	5.76	-44.05
CC1=NN(C)C2=NC=C(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])C=C12	REAL300017179973	0	40	-1.0	-50.26	340.30	4.75	-45.51
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017179974	0	35	-1.0	-48.71	325.48	6.24	-42.47
CC1=NOC2=NC=C(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])C=C12	REAL300017179975	0	36	-1.0	-49.26	313.61	1.99	-47.27
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017179976	0	41	-1.0	-53.73	355.43	7.86	-45.87
COCC1=CC=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C1	REAL300017179977	0	39	-1.0	-51.00	327.96	4.50	-46.50
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017179978	0	34	-1.0	-52.33	311.19	6.16	-46.17
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=C(C(=O)OC)S1	REAL300017179979	0	41	-1.0	-55.25	363.78	5.94	-49.31
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179980	0	38	-1.0	-57.23	327.39	6.61	-50.62
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017179981	0	35	-1.0	-54.69	312.36	6.04	-48.65
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017179982	0	44	-1.0	-62.04	370.48	3.51	-58.53
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017179983	0	39	-1.0	-49.94	344.82	5.39	-44.55
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017179984	0	32	-1.0	-49.04	301.40	5.98	-43.06
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N3CCC[C@H]3CC(=O)[O-])=CN=C21	REAL300017179985	0	40	-1.0	-53.97	343.55	2.43	-51.54
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179986	0	37	-2.0	-111.56	317.21	6.25	-105.31
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017179987	0	34	-2.0	-113.25	318.59	6.06	-107.19
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1	REAL300017179988	0	41	-2.0	-93.95	358.75	4.16	-89.79
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179989	0	42	-2.0	-112.53	358.19	6.78	-105.75
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179990	0	41	-2.0	-112.25	349.09	6.23	-106.02
COC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1CC(=O)[O-]	REAL300017179991	0	41	-2.0	-102.62	352.14	5.44	-97.18
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1C(=O)[O-]	REAL300017179992	0	40	-2.0	-121.55	328.56	6.73	-114.82
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@H]1CC(=O)[O-]	REAL300017179993	0	38	-2.0	-121.06	320.51	4.23	-116.83
COC1=CC(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017179994	0	42	-2.0	-99.51	360.64	5.38	-94.13
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017179995	0	45	-2.0	-95.81	379.00	6.63	-89.18
CCOC1=CC=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C1C(=O)[O-]	REAL300017179996	0	41	-2.0	-124.06	351.48	6.53	-117.53
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1	REAL300017179997	0	31	-2.0	-105.90	305.52	5.19	-100.71
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017179998	0	31	-2.0	-118.09	293.70	4.38	-113.71
CC1=C(S(=O)(=O)N2CCC[C@H]2CC(=O)[O-])C=C(C(=O)[O-])O1	REAL300017179999	0	34	-2.0	-111.15	300.96	4.62	-106.53
O=C([O-])C[C@@H]1CCCN1S(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017180000	0	40	-2.0	-104.19	344.48	5.34	-98.85
CC1=CC=C(CS(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1F	REAL300017190737	0	38	-1.0	-51.51	329.10	6.05	-45.46
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(CC#N)C=C2)C1	REAL300017190738	0	36	-1.0	-52.42	318.51	5.70	-46.72
COC(=O)C1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC(F)=C1F	REAL300017190739	0	38	-1.0	-49.47	342.37	5.31	-44.16
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=C4C(=C2)CC(=O)N4CCC3)C1	REAL300017190740	0	44	-1.0	-51.10	363.26	6.06	-45.04
CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCC3(CCCCC3)CC2)C1	REAL300017190741	0	50	-1.0	-46.92	364.97	6.22	-40.70
CC1=NC2=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=CC=C2C=C1	REAL300017190742	0	40	-1.0	-56.04	332.53	6.06	-49.98
CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])C1	REAL300017190743	0	40	-1.0	-55.03	343.85	6.47	-48.56
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C3CCOCC3)N=C2)C1	REAL300017190744	0	43	-1.0	-47.81	353.40	3.08	-44.73
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190745	0	46	-1.0	-50.69	393.67	5.71	-44.98
CCCN1C=NC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190746	0	38	-1.0	-54.17	326.53	5.34	-48.83
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Br)=C(C#N)C=C2F)C1	REAL300017190747	0	33	-1.0	-44.00	320.43	5.45	-38.55
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(C#N)SC=C2)C1	REAL300017190748	0	30	-1.0	-54.56	280.40	3.72	-50.84
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2CCC(F)CC2)C1	REAL300017190749	0	41	-1.0	-50.82	326.57	5.76	-45.06
CC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1Cl	REAL300017190750	0	35	-1.0	-46.31	314.05	5.70	-40.61
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3CCC(=O)C3=C2)C1	REAL300017190751	0	38	-1.0	-52.51	326.70	5.58	-46.93
CC1=CSC(C2=CC=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=C2)=N1	REAL300017190752	0	41	-1.0	-48.42	363.48	6.02	-42.40
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1F	REAL300017190753	0	38	-1.0	-55.77	348.12	5.64	-50.13
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190754	0	41	-1.0	-54.49	353.55	5.80	-48.69
CC1=C(Br)C=CC=C1CS(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190755	0	38	-1.0	-51.38	334.75	6.51	-44.87
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC(F)=CC=C2Cl)C1	REAL300017190756	0	35	-1.0	-50.45	322.65	5.83	-44.62
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=CC(Br)=C2)C1	REAL300017190757	0	32	-1.0	-47.44	314.78	5.69	-41.75
CC1=CC(C(N)=O)=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190758	0	39	-1.0	-59.29	332.19	1.96	-57.33
CCCCCCCCOC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017190759	0	57	-1.0	-47.02	456.61	9.45	-37.57
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017190760	0	47	-1.0	-49.76	386.13	6.87	-42.89
CCC1CCN(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)CC1	REAL300017190761	0	43	-1.0	-50.53	334.08	5.03	-45.50
CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=C(F)C=C2)C1	REAL300017190762	0	38	-1.0	-48.28	330.11	6.17	-42.11
CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=CC=C2F)C1	REAL300017190763	0	38	-1.0	-53.28	329.91	6.12	-47.16
CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=CC=C2Cl)C1	REAL300017190764	0	38	-1.0	-52.30	336.96	6.46	-45.84
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190765	0	36	-1.0	-47.03	327.69	5.09	-41.94
COC1=CC2=C(C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1)C(=O)NCCC2	REAL300017190766	0	47	-1.0	-56.88	378.23	3.56	-53.32
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)S2)C1	REAL300017190767	0	43	-1.0	-54.16	369.38	5.06	-49.10
CC1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)SC2=CC=C(C#N)C=C12	REAL300017190768	0	39	-1.0	-49.10	354.33	7.07	-42.03
COC1CCN(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)CC1	REAL300017190769	0	41	-1.0	-51.02	327.97	2.76	-48.26
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC(F)=CC=C2Br)C1	REAL300017190770	0	35	-1.0	-50.08	325.88	5.96	-44.12
CCC(C)OC1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190771	0	45	-1.0	-47.56	368.13	6.28	-41.28
CC(CC(F)(F)F)CS(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190772	0	37	-1.0	-52.09	313.82	4.83	-47.26
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C([N+](=O)[O-])C3=CC=CN=C3C=C2)C1	REAL300017190773	0	39	-1.0	-52.42	345.61	6.46	-45.96
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)=C2)=N1	REAL300017190774	0	44	-1.0	-47.47	361.50	4.12	-43.35
COC1=CC(F)=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190775	0	36	-1.0	-51.41	307.11	4.52	-46.89
COC(=O)C1=C(C)C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)O1	REAL300017190776	0	38	-1.0	-46.27	336.03	3.99	-42.28
CCC1=NC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CN1CC1CC1	REAL300017190777	0	45	-1.0	-54.63	370.88	6.37	-48.26
CC(=O)N1CC2=CC=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=C2C1	REAL300017190778	0	43	-1.0	-57.08	361.03	5.05	-52.03
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=C(C3CC3)S2)C1	REAL300017190779	0	35	-1.0	-48.06	317.05	4.06	-44.00
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=C3NC=C(Br)C=C23)C1	REAL300017190780	0	35	-1.0	-54.51	326.42	4.35	-50.16
CCCOC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C(C)C	REAL300017190781	0	51	-1.0	-46.47	409.54	7.66	-38.81
CC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(C)=C1[N+](=O)[O-]	REAL300017190782	0	40	-1.0	-50.94	337.08	6.62	-44.32
CN1N=CC(C2CC2)=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190783	0	39	-1.0	-48.91	323.36	4.46	-44.45
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=NN2CCC2=CC=CC=C2)C1	REAL300017190784	0	45	-1.0	-46.61	377.54	6.87	-39.74
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C(F)=C2)C1	REAL300017190785	0	46	-1.0	-47.73	395.56	7.97	-39.76
COC(CS(=O)(=O)N1CCC(C)(C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300017190786	0	42	-1.0	-52.23	360.41	5.74	-46.49
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=C4C(=C2)CCN4C(=O)CC3)C1	REAL300017190787	0	44	-1.0	-51.31	363.08	6.04	-45.27
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017190788	0	40	-1.0	-48.38	359.08	3.46	-44.92
COC(=O)C1=CC=CC2=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=CC=C12	REAL300017190789	0	44	-1.0	-50.47	363.38	7.15	-43.32
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C	REAL300017190790	0	43	-1.0	-52.59	362.80	3.70	-48.89
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2(C(F)F)CCCC2)C1	REAL300017190791	0	41	-1.0	-51.64	325.35	5.79	-45.85
CCOC1(CS(=O)(=O)N2CCC(C)(C(=O)[O-])C2)CCOCC1	REAL300017190792	0	46	-1.0	-47.53	354.90	3.31	-44.22
CCOC(CS(=O)(=O)N1CCC(C)(C(=O)[O-])C1)C1CC1	REAL300017190793	0	42	-1.0	-48.70	342.10	4.94	-43.76
COC(=O)C1=CC(F)=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1F	REAL300017190794	0	38	-1.0	-55.75	337.79	5.19	-50.56
CC(=O)N1CCC2=CC(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)=C(Cl)C=C21	REAL300017190795	0	43	-1.0	-54.56	364.38	5.95	-48.61
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190796	0	35	-1.0	-47.44	317.32	3.24	-44.20
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(SC3=CC=CC=C3)=C2)C1	REAL300017190797	0	43	-1.0	-46.64	378.68	8.71	-37.93
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190798	0	35	-1.0	-45.75	311.75	5.72	-40.03
CC1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1Br	REAL300017190799	0	35	-1.0	-47.25	305.58	5.60	-41.65
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190800	0	38	-1.0	-51.28	337.48	5.75	-45.53
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C3CCOC3)N=C2)C1	REAL300017190801	0	40	-1.0	-50.62	338.07	2.43	-48.19
COC1=CC(Br)=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190802	0	36	-1.0	-47.38	327.06	4.44	-42.94
COC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017190803	0	38	-1.0	-47.59	333.61	5.36	-42.23
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190804	0	38	-1.0	-44.26	327.31	6.07	-38.19
COCCN1C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=N1	REAL300017190805	0	39	-1.0	-51.15	336.02	2.16	-48.99
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190806	0	45	-1.0	-47.73	366.60	6.01	-41.72
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OCC(F)F)C=C2)C1	REAL300017190807	0	39	-1.0	-50.61	340.63	5.06	-45.55
CCCCCCCCN1N=C(C)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1C	REAL300017190808	0	59	-1.0	-50.43	465.39	9.12	-41.31
CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=C([N+](=O)[O-])C=C2)C1	REAL300017190809	0	40	-1.0	-51.60	351.92	6.78	-44.82
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(F)C(Br)=C2)C1	REAL300017190810	0	32	-1.0	-43.88	305.09	5.28	-38.60
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=C(F)C=C2F)C1	REAL300017190811	0	35	-1.0	-50.50	314.57	5.41	-45.09
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3CCS(=O)(=O)C3=C2)C1	REAL300017190812	0	39	-1.0	-59.79	343.18	2.48	-57.31
CCN1C(=O)OC2=CC(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)=CC=C21	REAL300017190813	0	41	-1.0	-56.99	352.68	5.53	-51.46
CC1=C(Br)C=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190814	0	35	-1.0	-46.52	306.55	5.61	-40.91
COCC1=CC=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190815	0	39	-1.0	-52.15	325.12	4.78	-47.37
COC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1Br	REAL300017190816	0	36	-1.0	-45.77	328.00	4.58	-41.19
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)SC(S(C)(=O)=O)=C2)C1	REAL300017190817	0	35	-1.0	-51.98	338.30	1.40	-50.58
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(CC(F)(F)F)N=C2)C1	REAL300017190818	0	35	-1.0	-53.32	320.72	3.65	-49.67
CC1(C)CC2=CC(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)=CC=C2O1	REAL300017190819	0	43	-1.0	-51.05	354.14	5.81	-45.24
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(NS(C)(=O)=O)C(F)=C2)C1	REAL300017190820	0	40	-1.0	-49.51	357.04	1.39	-48.12
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1F	REAL300017190821	0	43	-1.0	-48.62	378.50	2.28	-46.34
CCC(=O)NCC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1OC	REAL300017190822	0	49	-1.0	-50.26	408.99	3.78	-46.48
CCC1=CC=C(CS(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017190823	0	41	-1.0	-51.45	345.27	6.78	-44.67
COC1=CC=C(Br)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190824	0	36	-1.0	-48.03	316.91	4.34	-43.69
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OCC3CCOC3)C(F)=C2)C1	REAL300017190825	0	47	-1.0	-51.26	391.84	5.05	-46.21
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190826	0	41	-1.0	-59.90	358.95	2.98	-56.92
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3N=C(Cl)SC3=C2)C1	REAL300017190827	0	34	-1.0	-46.76	326.86	4.51	-42.25
CC(=O)C1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1Br	REAL300017190828	0	37	-1.0	-47.24	335.64	5.65	-41.59
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190829	0	37	-1.0	-53.86	325.27	5.32	-48.54
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Br)=CC(C#N)=C2)C1	REAL300017190830	0	33	-1.0	-46.37	318.39	5.53	-40.84
CCOC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1Br	REAL300017190831	0	39	-1.0	-45.89	349.85	5.51	-40.38
CC1(C(=O)[O-])CCN(S(=O)(=O)CCNC(=O)OCC2=CC=CC=C2)C1	REAL300017190832	0	46	-1.0	-55.89	396.33	4.01	-51.88
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=C(F)C=CC=C2F)C1	REAL300017190833	0	35	-1.0	-56.84	311.22	5.35	-51.49
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190834	0	45	-1.0	-51.04	385.16	6.23	-44.81
CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCOC(C)(C)C2)C1	REAL300017190835	0	41	-1.0	-45.81	322.40	2.74	-43.07
COC1=C(C)C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C	REAL300017190836	0	42	-1.0	-47.39	351.67	5.50	-41.89
CC(C)CCOC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017190837	0	48	-1.0	-47.01	388.18	6.85	-40.16
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OC3CCCC3)C=C2)C1	REAL300017190838	0	46	-1.0	-47.41	373.55	6.80	-40.61
CC(C)COC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017190839	0	45	-1.0	-47.08	369.22	6.24	-40.84
CCCOC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017190840	0	42	-1.0	-47.17	349.11	5.55	-41.62
COC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017190841	0	36	-1.0	-46.35	323.60	4.47	-41.88
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OC(F)F)C(Cl)=C2)C1	REAL300017190842	0	36	-1.0	-47.50	333.36	4.74	-42.76
COC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C	REAL300017190843	0	39	-1.0	-48.83	328.16	4.64	-44.19
CC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1OC(C)C	REAL300017190844	0	45	-1.0	-46.90	367.44	6.20	-40.70
COC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(C)=C1	REAL300017190845	0	39	-1.0	-48.15	311.99	4.27	-43.88
COCCOC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017190846	0	43	-1.0	-48.94	361.24	4.02	-44.92
COCCOC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C	REAL300017190847	0	46	-1.0	-48.66	383.13	4.85	-43.81
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC=C2F)C1	REAL300017190848	0	35	-1.0	-51.81	307.70	5.37	-46.44
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190849	0	43	-1.0	-58.07	368.84	4.28	-53.79
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(=O)N3CCOCC3)C=C2)C1	REAL300017190850	0	47	-1.0	-52.99	383.36	4.04	-48.95
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190851	0	42	-1.0	-57.69	350.23	4.47	-53.22
CC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(Br)=C1	REAL300017190852	0	35	-1.0	-52.93	307.32	5.66	-47.27
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(S(C)(=O)=O)=CC=C2Cl)C1	REAL300017190853	0	38	-1.0	-55.98	345.58	2.45	-53.53
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190854	0	38	-1.0	-53.22	341.75	6.96	-46.26
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C#N)C(Cl)=C2)C1	REAL300017190855	0	33	-1.0	-45.13	314.30	5.42	-39.71
CC1=CC(Br)=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190856	0	35	-1.0	-43.99	307.61	5.74	-38.25
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1C	REAL300017190857	0	40	-1.0	-54.42	317.29	7.15	-47.27
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190858	0	38	-1.0	-54.00	338.00	5.53	-48.47
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190859	0	41	-1.0	-58.77	345.48	2.58	-56.19
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C#N)C=C2C(F)(F)F)C1	REAL300017190860	0	36	-1.0	-44.64	325.49	6.41	-38.23
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Cl)C(C#N)=C2)C1	REAL300017190861	0	33	-1.0	-45.14	314.32	5.42	-39.72
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017190862	0	48	-1.0	-50.95	388.93	6.28	-44.67
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(S(=O)(=O)NC3CC3)C=C2)C1	REAL300017190863	0	44	-1.0	-51.16	387.09	2.46	-48.70
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017190864	0	40	-1.0	-52.83	352.88	0.69	-52.14
CC(=O)NCCC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)S1	REAL300017190865	0	42	-1.0	-55.03	374.42	3.54	-51.49
COC(=O)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)O1	REAL300017190866	0	35	-1.0	-52.22	316.30	3.37	-48.85
CC1=NC(C)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)S1	REAL300017190867	0	34	-1.0	-46.48	306.07	3.09	-43.39
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(F)C=CC=C2[N+](=O)[O-])C1	REAL300017190868	0	34	-1.0	-65.09	292.63	6.42	-58.67
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)C1	REAL300017190869	0	35	-1.0	-50.69	336.29	6.32	-44.37
CCOC(=O)C1=C(C)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C(C)N1	REAL300017190870	0	45	-1.0	-53.59	371.88	5.21	-48.38
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(F)C=CC=C2Br)C1	REAL300017190871	0	32	-1.0	-51.10	297.64	5.53	-45.57
CC1=NC(C2=CC=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)S2)=CS1	REAL300017190872	0	38	-1.0	-49.36	356.75	5.10	-44.26
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OCC3CCCCC3)C=C2)C1	REAL300017190873	0	52	-1.0	-47.16	410.84	8.13	-39.03
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(C(=O)NCC(F)(F)F)=C2)C1	REAL300017190874	0	42	-1.0	-55.19	375.35	4.19	-51.00
COC(=O)C1=CC=C(C)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190875	0	41	-1.0	-48.13	342.99	5.71	-42.42
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Cl)C=C2[N+](=O)[O-])C1	REAL300017190876	0	34	-1.0	-59.17	313.61	6.93	-52.24
COC1=CC(F)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1OC	REAL300017190877	0	40	-1.0	-48.41	337.17	3.69	-44.72
COC1=CC(C)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1OC	REAL300017190878	0	43	-1.0	-50.20	343.44	4.26	-45.94
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)C=C(Cl)C=C2[N+](=O)[O-])C1	REAL300017190879	0	34	-1.0	-53.84	307.06	6.97	-46.87
CC1=CC2=CC=CN=C2C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190880	0	40	-1.0	-59.66	333.70	6.20	-53.46
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)N=C3C=CC=CN32)C1	REAL300017190881	0	35	-1.0	-49.40	318.14	5.52	-43.88
CN1C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C(N)=O	REAL300017190882	0	37	-1.0	-50.77	320.10	0.79	-49.98
CC1=CC(Cl)=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190883	0	35	-1.0	-44.10	303.02	5.63	-38.47
CCOC(=O)C1CCCN1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190884	0	43	-1.0	-50.12	355.76	4.91	-45.21
CNC(=O)C1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CN1C	REAL300017190885	0	40	-1.0	-50.95	342.03	2.28	-48.67
COC1=CC(C)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(C)=C1	REAL300017190886	0	42	-1.0	-47.38	331.81	5.26	-42.12
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=C(C=C2Cl)CCC(=O)N3)C1	REAL300017190887	0	40	-1.0	-55.45	343.08	4.06	-51.39
COC(=O)C1=CC=C(CS(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017190888	0	41	-1.0	-53.69	357.19	6.01	-47.68
COC(=O)C1CCN(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)CC1	REAL300017190889	0	43	-1.0	-51.27	351.96	4.38	-46.89
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3NC(=O)CCCC3=C2)C1	REAL300017190890	0	43	-1.0	-50.68	354.50	4.71	-45.97
COC(=O)C1=CC=CC(CS(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190891	0	41	-1.0	-55.27	357.64	5.96	-49.31
CCOC(=O)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)O1	REAL300017190892	0	38	-1.0	-52.08	338.16	4.29	-47.79
COC(=O)CCOC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017190893	0	45	-1.0	-51.58	383.08	5.59	-45.99
COC1=CC(C)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C	REAL300017190894	0	42	-1.0	-48.57	334.29	5.10	-43.47
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3COC(=O)C3=C2)C1	REAL300017190895	0	36	-1.0	-59.29	317.40	4.94	-54.35
CCOC(=O)CCCS(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190896	0	40	-1.0	-56.70	341.73	4.80	-51.90
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)C=CC=C2C(F)(F)F)C1	REAL300017190897	0	35	-1.0	-50.89	306.36	6.17	-44.72
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Br)C=C2[N+](=O)[O-])C1	REAL300017190898	0	34	-1.0	-58.85	318.17	7.03	-51.82
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190899	0	37	-1.0	-60.71	306.98	6.50	-54.21
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2Br)C1	REAL300017190900	0	34	-1.0	-49.34	314.12	5.66	-43.68
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Br)C=CS2)C1	REAL300017190901	0	29	-1.0	-47.68	286.85	4.21	-43.47
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=C2COC3=O)C1	REAL300017190902	0	36	-1.0	-48.73	309.29	4.75	-43.98
CC1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C2=CC=CN=C2C=C1	REAL300017190903	0	40	-1.0	-49.74	326.31	5.91	-43.83
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=C(Cl)N=C2)C1	REAL300017190904	0	34	-1.0	-53.94	314.53	3.95	-49.99
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=C(C=C2F)NC(=O)CC3)C1	REAL300017190905	0	40	-1.0	-49.98	340.05	3.73	-46.25
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Br)=CN=C2Cl)C1	REAL300017190906	0	31	-1.0	-46.26	302.16	3.67	-42.59
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2F)C1	REAL300017190907	0	34	-1.0	-50.96	306.76	5.18	-45.78
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C(Br)=C2)C1	REAL300017190908	0	34	-1.0	-44.51	322.48	5.74	-38.77
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190909	0	41	-1.0	-53.36	357.31	3.14	-50.22
CCN1C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C([N+](=O)[O-])=N1	REAL300017190910	0	37	-1.0	-46.64	328.92	5.29	-41.35
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(F)=C2[N+](=O)[O-])C1	REAL300017190911	0	34	-1.0	-53.31	312.37	6.02	-47.29
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=CC([N+](=O)[O-])=C2)C1	REAL300017190912	0	34	-1.0	-47.63	310.89	5.26	-42.37
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OCC(F)(F)F)C=C2)C1	REAL300017190913	0	39	-1.0	-47.70	347.19	5.21	-42.49
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Br)=CC=C2[N+](=O)[O-])C1	REAL300017190914	0	34	-1.0	-51.60	319.70	7.07	-44.53
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C=C2)C1	REAL300017190915	0	46	-1.0	-48.59	387.52	7.79	-40.80
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(NS(C)(=O)=O)C=C2F)C1	REAL300017190916	0	40	-1.0	-57.97	355.75	1.15	-56.82
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C([N-]S(C)(=O)=O)C=C2F)C1	REAL300017190916	1	39	-2.0	-98.52	348.79	1.32	-97.20
CCC(=O)C1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190917	0	40	-1.0	-57.22	341.17	5.88	-51.34
CCOC(=O)N1CCN(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)CC1	REAL300017190918	0	45	-1.0	-52.40	365.24	3.40	-49.00
COC1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C2=CC=C(Cl)N=C2C=C1	REAL300017190919	0	41	-1.0	-50.63	355.65	5.80	-44.83
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(CC3=CC=CC=C3)N=C2)C1	REAL300017190920	0	42	-1.0	-48.90	362.24	6.12	-42.78
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=C3NC=CC=C23)C1	REAL300017190921	0	35	-1.0	-58.05	305.08	3.76	-54.29
CC(C)CCN(CCC(C)C)S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190922	0	54	-1.0	-47.49	415.55	7.50	-39.99
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(NS(C)(=O)=O)C=C2)C1	REAL300017190923	0	40	-1.0	-56.25	353.56	1.14	-55.11
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC(F)=C2)C1	REAL300017190924	0	35	-1.0	-51.67	309.23	5.38	-46.29
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(F)C(S(C)(=O)=O)=C2)C1	REAL300017190925	0	38	-1.0	-53.79	343.17	2.16	-51.63
CCOC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C2=CC=CC=C12	REAL300017190926	0	45	-1.0	-49.76	363.47	6.93	-42.83
CCOC1=CC=C(C)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190927	0	42	-1.0	-49.97	345.14	6.06	-43.91
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(N3C=NN=N3)=C2)C1	REAL300017190928	0	37	-1.0	-56.58	327.33	4.75	-51.83
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C3=CC=CC=C3)N=C2)C1	REAL300017190929	0	39	-1.0	-51.74	339.61	5.71	-46.03
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Br)C([N+](=O)[O-])=C2)C1	REAL300017190930	0	34	-1.0	-51.47	323.00	5.73	-45.74
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(F)=C2C#N)C1	REAL300017190931	0	33	-1.0	-49.41	293.63	4.66	-44.75
CCOCCOC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017190932	0	46	-1.0	-48.99	383.10	4.98	-44.01
CCCCCOC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017190933	0	48	-1.0	-47.06	392.11	7.11	-39.95
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)C=CC=C2[N+](=O)[O-])C1	REAL300017190934	0	34	-1.0	-61.86	290.19	6.45	-55.41
COC(=O)C1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1F	REAL300017190935	0	38	-1.0	-47.43	337.42	5.29	-42.14
COC(=O)C1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C(Cl)C=C1Cl	REAL300017190936	0	38	-1.0	-47.91	350.43	5.91	-42.00
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190937	0	42	-1.0	-54.60	356.90	5.16	-49.44
COC(=O)CC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)S1	REAL300017190938	0	38	-1.0	-52.11	345.63	5.14	-46.97
COC(=O)C1=CSC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190939	0	35	-1.0	-51.23	326.35	4.29	-46.94
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190940	0	44	-1.0	-53.33	356.68	6.26	-47.07
COC(=O)C1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1Cl	REAL300017190941	0	38	-1.0	-46.37	345.40	5.65	-40.72
COC(=O)C1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1C	REAL300017190942	0	41	-1.0	-49.04	348.90	5.79	-43.25
COC(=O)C1=CC=C(F)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190943	0	38	-1.0	-51.31	333.22	5.13	-46.18
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=C2CCCC3)C1	REAL300017190944	0	42	-1.0	-50.35	328.42	7.04	-43.31
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC=C2C(F)(F)F)C1	REAL300017190945	0	38	-1.0	-53.87	327.08	6.42	-47.45
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=CC(Br)=C2)C1	REAL300017190946	0	31	-1.0	-48.20	293.10	3.37	-44.83
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(SC(F)(F)F)C=C2)C1	REAL300017190947	0	36	-1.0	-44.81	332.66	5.98	-38.83
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3COCC3=C2)C1	REAL300017190948	0	37	-1.0	-49.25	313.27	3.84	-45.41
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=C3NC(=O)NC(=O)C3=C2)C1	REAL300017190949	0	37	-1.0	-52.66	327.42	0.03	-52.63
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=C2S1	REAL300017190950	0	46	-1.0	-48.02	391.08	6.56	-41.46
COC(=O)CC1(CS(=O)(=O)N2CCC(C)(C(=O)[O-])C2)CC1	REAL300017190951	0	41	-1.0	-51.64	343.56	5.05	-46.59
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190952	0	37	-1.0	-49.90	336.09	4.87	-45.03
CC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C(F)C=C1F	REAL300017190953	0	35	-1.0	-44.44	306.77	5.24	-39.20
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190954	0	39	-1.0	-49.82	340.19	5.61	-44.21
CC(C)N1N=CC2=CC(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)=CC=C21	REAL300017190955	0	44	-1.0	-50.11	369.77	6.13	-43.98
CCCCCCN1C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(=O)NC1=O	REAL300017190956	0	50	-1.0	-51.11	412.40	5.31	-45.80
CC1=CN(C2=CC=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=C2F)N=C1	REAL300017190957	0	42	-1.0	-48.42	361.68	6.47	-41.95
COC(=O)C1=CC(OC)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)S1	REAL300017190958	0	39	-1.0	-49.90	354.53	4.46	-45.44
CCS(=O)(=O)NCCS(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190959	0	39	-1.0	-57.21	342.91	-0.67	-57.88
CC1=CC(F)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1F	REAL300017190960	0	35	-1.0	-46.16	306.73	5.25	-40.91
CC1=CC(Cl)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017190961	0	37	-1.0	-47.22	329.11	6.11	-41.11
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Br)O2)C1	REAL300017190962	0	29	-1.0	-50.72	281.14	3.30	-47.42
CC1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)OC2=CC=C(F)C=C12	REAL300017190963	0	38	-1.0	-49.27	333.05	5.63	-43.64
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)SC(Br)=C2)C1	REAL300017190964	0	29	-1.0	-43.01	299.19	4.64	-38.37
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC(F)=CC=C3S2)C1	REAL300017190965	0	35	-1.0	-47.06	323.43	6.12	-40.94
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC(Cl)=CC=C3S2)C1	REAL300017190966	0	35	-1.0	-46.95	333.74	6.56	-40.39
CC1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C2=CC(Cl)=CC=C2S1	REAL300017190967	0	38	-1.0	-53.31	343.32	7.44	-45.87
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CSC3=CC=C(Cl)C=C32)C1	REAL300017190968	0	35	-1.0	-49.66	325.79	6.24	-43.42
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)C=CC3=CC=CC=C32)C1	REAL300017190969	0	38	-1.0	-50.93	326.35	7.54	-43.39
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=CC=C(Cl)C=C32)C1	REAL300017190970	0	38	-1.0	-50.49	329.98	7.14	-43.35
CN1C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C(=O)NCC(F)(F)F	REAL300017190971	0	43	-1.0	-50.65	382.84	3.58	-47.07
CCOC(=O)C1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CN1C	REAL300017190972	0	42	-1.0	-54.89	361.12	5.66	-49.23
CCOC(=O)C1CC2=CC(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)=CC=C2O1	REAL300017190973	0	46	-1.0	-49.50	389.76	6.77	-42.73
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(S(C)(=O)=O)C(F)=C2)C1	REAL300017190974	0	38	-1.0	-50.61	343.18	2.16	-48.45
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=CC=C2CS(C)(=O)=O)C1	REAL300017190975	0	41	-1.0	-55.53	367.48	4.42	-51.11
CN1N=CN=C1COC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017190976	0	45	-1.0	-55.00	383.78	6.07	-48.93
CC1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)SC2=CC=CC(F)=C12	REAL300017190977	0	38	-1.0	-49.11	336.24	6.66	-42.45
CC1(C(=O)[O-])CCN(S(=O)(=O)CCNS(=O)(=O)C2=CC=CC=C2)C1	REAL300017190978	0	43	-1.0	-56.69	379.05	1.65	-55.04
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(F)C=C(C#N)C=C2F)C1	REAL300017190979	0	33	-1.0	-47.03	305.56	5.20	-41.83
CC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1N(C)C	REAL300017190980	0	43	-1.0	-47.77	352.70	5.27	-42.50
CN1C(Cl)=NC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190981	0	32	-1.0	-47.43	293.56	3.38	-44.05
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190982	0	37	-1.0	-43.16	328.92	6.10	-37.06
CSC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017190983	0	36	-1.0	-45.92	333.29	6.09	-39.83
CN1C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)N=C1Cl	REAL300017190984	0	32	-1.0	-55.11	298.27	3.45	-51.66
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2C#N)C1	REAL300017190985	0	35	-1.0	-52.91	312.45	5.03	-47.88
CC1(C(=O)[O-])CCN(S(=O)(=O)CCC(=O)OCC2=CC=CC=C2)C1	REAL300017190986	0	44	-1.0	-52.52	380.14	7.09	-45.43
CN(C)C1=CC=C(Br)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017190987	0	40	-1.0	-47.94	339.91	5.47	-42.47
CC1=NN2C=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=NC2=C1Cl	REAL300017190988	0	37	-1.0	-49.05	339.54	4.56	-44.49
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190989	0	38	-1.0	-58.77	340.25	6.91	-51.86
CCC1=NN(C)C(CC)=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190990	0	44	-1.0	-47.48	347.18	4.85	-42.63
CCC1=NOC2=NC=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=C12	REAL300017190991	0	39	-1.0	-51.02	340.29	2.28	-48.74
CC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC([N+](=O)[O-])=C1F	REAL300017190992	0	37	-1.0	-44.76	329.31	5.85	-38.91
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC=C(Br)C=C3C=C2)C1	REAL300017190993	0	38	-1.0	-46.55	345.28	7.50	-39.05
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190994	0	38	-1.0	-58.76	329.91	6.47	-52.29
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=C3NC=CC(Cl)=C23)C1	REAL300017190995	0	35	-1.0	-59.17	306.27	4.07	-55.10
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=C(Cl)C=C2Br)C1	REAL300017190996	0	35	-1.0	-48.94	336.27	6.38	-42.56
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=CC=C2OCC(N)=O)C1	REAL300017190997	0	40	-1.0	-58.58	355.61	2.86	-55.72
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=C(Cl)C=C2Cl)C1	REAL300017190998	0	31	-1.0	-47.42	295.79	3.54	-43.88
COC(=O)C1CCCCC1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017190999	0	44	-1.0	-47.32	342.04	5.29	-42.03
COC(=O)C1(C2=CC=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=C2)CC1	REAL300017191000	0	45	-1.0	-51.56	375.59	7.17	-44.39
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(C(F)F)=C2)C1	REAL300017191034	0	35	-1.0	-53.16	312.26	5.54	-47.62
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=CC(C(F)(F)F)=C2)C1	REAL300017191035	0	35	-1.0	-44.07	331.73	6.03	-38.04
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2F)C1	REAL300017191036	0	35	-1.0	-51.11	317.27	5.51	-45.60
CC1=CC(Br)=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191037	0	35	-1.0	-47.90	318.97	5.80	-42.10
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191038	0	43	-1.0	-61.89	356.36	3.56	-58.33
CSC1=CC=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191039	0	36	-1.0	-55.59	305.91	5.27	-50.32
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191040	0	43	-1.0	-69.27	361.00	4.63	-64.64
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC=C2S(=O)(=O)NC2CC2)C1	REAL300017191041	0	44	-1.0	-63.87	367.92	3.99	-59.88
COC1=C(F)C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017191042	0	38	-1.0	-44.42	339.80	5.35	-39.07
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017191043	0	42	-1.0	-49.89	368.62	3.92	-45.97
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(N3CCOC3=O)C([N+](=O)[O-])=C2)C1	REAL300017191044	0	43	-1.0	-53.57	376.99	6.44	-47.13
COC(=O)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(OC)=C1	REAL300017191045	0	42	-1.0	-53.74	355.39	5.11	-48.63
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191046	0	35	-1.0	-45.53	311.75	5.73	-39.80
CC1=CC(C)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017191047	0	40	-1.0	-50.69	328.06	6.21	-44.48
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC3=CC=CN=C32)C1	REAL300017191048	0	40	-1.0	-56.02	342.28	5.87	-50.15
CC1(C(=O)[O-])CCN(S(=O)(=O)C2CCS(=O)(=O)CC2)C1	REAL300017191049	0	38	-1.0	-57.63	315.36	0.88	-56.75
CN1C(=O)N(C)C2=CC(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)=CC=C21	REAL300017191050	0	42	-1.0	-53.05	358.83	5.51	-47.54
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(N3C=NN=N3)C=C2)C1	REAL300017191051	0	37	-1.0	-49.94	324.52	4.70	-45.24
COC1=CC(F)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(F)=C1	REAL300017191052	0	36	-1.0	-48.57	314.27	4.11	-44.46
CCOC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(C)=C1	REAL300017191053	0	42	-1.0	-47.82	333.83	5.20	-42.62
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191054	0	40	-1.0	-57.89	353.39	0.73	-57.16
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191055	0	41	-1.0	-52.34	350.65	6.35	-45.99
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC=C2OC(F)F)C1	REAL300017191056	0	36	-1.0	-52.25	310.42	4.69	-47.56
CSC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017191057	0	36	-1.0	-47.21	316.47	5.54	-41.67
CCCOC(=O)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017191058	0	44	-1.0	-47.08	374.40	6.90	-40.18
CCC(=O)NC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017191059	0	42	-1.0	-51.47	352.92	4.23	-47.24
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)C1	REAL300017191060	0	38	-1.0	-53.36	341.40	6.33	-47.03
CCN(CC1=CC=CC=C1)S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191061	0	43	-1.0	-49.86	348.62	6.37	-43.49
CCN1C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)N=C1C	REAL300017191062	0	38	-1.0	-51.59	323.63	4.42	-47.17
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Cl)N=C2Cl)C1	REAL300017191063	0	31	-1.0	-51.04	295.35	3.46	-47.58
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=C2OCCO3)C1	REAL300017191064	0	38	-1.0	-50.96	314.58	4.15	-46.81
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=NC=CC=C32)C1	REAL300017191065	0	37	-1.0	-49.60	307.09	4.69	-44.91
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC=C(OC(F)F)C=C3CC2)C1	REAL300017191066	0	44	-1.0	-51.62	372.76	6.55	-45.07
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(F)=C2F)C1	REAL300017191067	0	32	-1.0	-47.67	286.36	4.60	-43.07
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Br)=CC=C2F)C1	REAL300017191068	0	32	-1.0	-46.00	301.36	5.16	-40.84
CC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C(F)(F)F	REAL300017191069	0	38	-1.0	-46.50	333.01	6.12	-40.38
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CSC(C3=CC=C(F)C=C3)=N2)C1	REAL300017191070	0	38	-1.0	-47.49	351.42	5.37	-42.12
CC1=NN(C)C2=NC=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=C12	REAL300017191071	0	40	-1.0	-50.62	345.37	4.30	-46.32
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=C(Br)C=C2F)C1	REAL300017191072	0	35	-1.0	-50.15	329.45	5.97	-44.18
CC1=NOC2=NC=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=C12	REAL300017191073	0	36	-1.0	-51.90	318.81	1.55	-50.35
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(CCCCl)C=C2)C1	REAL300017191074	0	41	-1.0	-48.87	357.81	7.37	-41.50
COCC1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191075	0	39	-1.0	-48.93	333.16	4.33	-44.60
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC([N+](=O)[O-])=CC=C2Br)C1	REAL300017191076	0	34	-1.0	-44.46	314.57	5.65	-38.81
COC(=O)C1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C(C(=O)OC)S1	REAL300017191077	0	41	-1.0	-54.97	373.73	5.70	-49.27
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191078	0	38	-1.0	-53.66	331.42	6.51	-47.15
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC=C2Cl)C1	REAL300017191079	0	35	-1.0	-50.66	315.86	5.79	-44.87
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(N3CCCS3(=O)=O)C=C2)C1	REAL300017191080	0	44	-1.0	-59.31	375.19	3.10	-56.21
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)C1	REAL300017191081	0	39	-1.0	-51.06	348.38	5.13	-45.93
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Br)=CC=C2Cl)C1	REAL300017191082	0	32	-1.0	-45.15	306.16	5.55	-39.60
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)=CN=C21	REAL300017191083	0	40	-1.0	-50.50	345.94	1.94	-48.56
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191084	0	37	-2.0	-93.46	317.91	5.66	-87.80
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Br)C(C(=O)[O-])=C2)C1	REAL300017191085	0	34	-2.0	-104.90	323.31	5.65	-99.25
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(=O)NCC(=O)[O-])C=C2)C1	REAL300017191086	0	41	-2.0	-96.62	361.19	3.67	-92.95
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191087	0	42	-2.0	-104.54	362.04	6.36	-98.18
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191088	0	41	-2.0	-103.43	352.88	5.82	-97.61
COC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1CC(=O)[O-]	REAL300017191089	0	41	-2.0	-104.04	357.01	5.30	-98.74
CC1=CC(C)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017191090	0	40	-2.0	-111.39	328.25	6.15	-105.24
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191091	0	38	-2.0	-109.87	322.84	3.71	-106.16
COC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC(C(=O)[O-])=C1OC	REAL300017191092	0	42	-2.0	-118.03	363.06	4.89	-113.14
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(N3CC(C(=O)[O-])CC3=O)C=C2)C1	REAL300017191093	0	45	-2.0	-91.37	384.37	6.19	-85.18
CCOC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017191094	0	41	-2.0	-104.61	355.69	6.15	-98.46
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Br)SC(C(=O)[O-])=C2)C1	REAL300017191095	0	31	-2.0	-97.98	310.26	4.74	-93.24
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CSC(C(=O)[O-])=C2)C1	REAL300017191096	0	31	-2.0	-97.01	298.20	4.21	-92.80
CC1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C(C(=O)[O-])O1	REAL300017191097	0	34	-2.0	-102.30	304.53	4.14	-98.16
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=C(OCCO3)C(C(=O)[O-])=C2)C1	REAL300017191098	0	40	-2.0	-112.34	347.38	4.91	-107.43
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OCCCC(=O)[O-])C(F)=C2)C1	REAL300017191099	0	44	-2.0	-96.23	386.29	6.42	-89.81
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OCC(=O)[O-])C(Cl)=C2)C1	REAL300017191100	0	38	-2.0	-94.71	353.65	6.00	-88.71
CC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1OCC(=O)[O-]	REAL300017191101	0	41	-2.0	-96.19	357.70	6.16	-90.03
CC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1OCCCC(=O)[O-]	REAL300017191102	0	47	-2.0	-96.26	400.14	7.09	-89.17
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=C(Cl)C(C(=O)[O-])=C2)C1	REAL300017191103	0	34	-2.0	-94.65	332.41	5.93	-88.72
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CC(Cl)=C2Cl)C1	REAL300017191104	0	34	-2.0	-90.94	326.80	5.90	-85.04
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Br)C=C(C(=O)[O-])S2)C1	REAL300017191105	0	31	-2.0	-89.85	314.88	5.01	-84.84
CC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(C)=C1C(=O)[O-]	REAL300017191106	0	40	-2.0	-112.04	335.46	6.24	-105.80
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191107	0	37	-2.0	-95.26	314.65	5.68	-89.58
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300017191108	0	34	-2.0	-108.66	326.03	5.69	-102.97
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=CC(C(=O)[O-])=C2)C1	REAL300017191109	0	34	-2.0	-107.69	311.14	5.15	-102.54
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300017191110	0	34	-2.0	-93.68	311.69	5.44	-88.24
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300017191111	0	34	-2.0	-97.14	311.07	5.21	-91.93
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191112	0	37	-2.0	-94.34	326.67	6.04	-88.30
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=C(F)C(C(=O)[O-])=C2)C1	REAL300017191113	0	34	-2.0	-96.80	325.44	5.61	-91.19
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=C(Cl)C(C(=O)[O-])=C2)C1	REAL300017191114	0	34	-2.0	-94.42	323.09	5.52	-88.90
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1F	REAL300017191115	0	37	-2.0	-96.35	327.23	5.72	-90.63
CCOC(=O)C1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1F	REAL300017191116	0	41	-1.0	-47.23	359.28	6.22	-41.01
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3)C1	REAL300017191117	0	40	-1.0	-52.15	342.42	5.56	-46.59
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=CC=C2Cl)C1	REAL300017191118	0	32	-1.0	-45.52	291.24	4.99	-40.53
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191119	0	51	-1.0	-66.37	375.72	7.27	-59.10
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=C(Cl)C=CC=C2Cl)C1	REAL300017191120	0	35	-1.0	-54.07	327.65	6.18	-47.89
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C#N)C=C2Cl)C1	REAL300017191121	0	33	-1.0	-52.13	304.08	5.27	-46.86
CC(=O)NC1=CC(F)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017191122	0	39	-1.0	-51.45	348.61	4.01	-47.44
CC1CC2=CC(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)=CC=C2O1	REAL300017191123	0	40	-1.0	-49.14	333.11	5.13	-44.01
COC1=CC(Cl)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017191124	0	36	-1.0	-45.97	329.22	4.74	-41.23
CCC1=CC=CC(CC)=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191125	0	44	-1.0	-48.15	325.88	7.50	-40.65
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191126	0	44	-1.0	-53.85	359.08	3.21	-50.64
COC(=O)C1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CS1	REAL300017191127	0	35	-1.0	-47.74	325.36	4.30	-43.44
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191128	0	41	-1.0	-53.46	363.28	7.40	-46.06
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OC3=CC=CC(Cl)=C3)C=C2)C1	REAL300017191129	0	43	-1.0	-49.73	384.50	7.92	-41.81
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CSC(C3=CC=CC=C3)=N2)C1	REAL300017191130	0	38	-1.0	-52.93	344.52	5.31	-47.62
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CSC(C3=CC=C(Cl)C=C3)=N2)C1	REAL300017191131	0	38	-1.0	-47.20	361.74	5.83	-41.37
COC(=O)C1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1C	REAL300017191132	0	41	-1.0	-52.63	337.82	5.60	-47.03
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Br)=CC([N+](=O)[O-])=C2)C1	REAL300017191133	0	34	-1.0	-47.53	325.78	5.82	-41.71
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191134	0	36	-1.0	-46.97	329.92	5.26	-41.71
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191135	0	44	-1.0	-50.74	357.59	5.17	-45.57
CCOC(=O)N1CCC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)CC1	REAL300017191136	0	46	-1.0	-59.03	367.76	4.50	-54.53
CC1=NC(C2=CC=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=C2)=CO1	REAL300017191137	0	41	-1.0	-54.36	353.64	3.62	-50.74
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=C(Cl)C(Cl)=C2)C1	REAL300017191138	0	31	-1.0	-44.50	304.35	3.64	-40.86
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC=CC=C3O2)C1	REAL300017191139	0	35	-1.0	-51.80	307.85	5.01	-46.79
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3OCOC3=C2)C1	REAL300017191140	0	35	-1.0	-47.64	302.32	3.18	-44.46
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3OCCCC3=C2)C1	REAL300017191141	0	40	-1.0	-48.90	332.72	5.20	-43.70
COC1=CC=C(Cl)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191142	0	36	-1.0	-48.12	314.34	4.23	-43.89
COC(=O)C1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C2=CC=CC=C2S1	REAL300017191143	0	41	-1.0	-54.67	364.54	7.26	-47.41
COC(=O)CC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017191144	0	41	-1.0	-52.07	353.22	5.97	-46.10
CC1(C(=O)[O-])CCN(S(=O)(=O)C2CC3=CC=CC=C3C2)C1	REAL300017191145	0	39	-1.0	-47.99	324.00	6.53	-41.46
CC1=CC=C(N2C=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=N2)C=C1	REAL300017191146	0	42	-1.0	-52.53	358.23	6.33	-46.20
CC1(C(=O)[O-])CCN(S(=O)(=O)[C@@H]2CCN(C(=O)OCC3=CC=CC=C3)C2)C1	REAL300017191147	0	50	-1.0	-54.11	417.69	6.68	-47.43
CC1(C(=O)[O-])CCN(S(=O)(=O)[C@H]2CCN(C(=O)OCC3=CC=CC=C3)C2)C1	REAL300017191148	0	50	-1.0	-51.97	417.34	6.70	-45.27
CC1(C(=O)[O-])CCN(S(=O)(=O)C2CN(C(=O)OCC3=CC=CC=C3)C2)C1	REAL300017191149	0	47	-1.0	-56.80	400.75	5.98	-50.82
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)S1	REAL300017191150	0	34	-1.0	-48.78	316.06	4.95	-43.83
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=C21	REAL300017191151	0	43	-1.0	-57.95	357.26	5.66	-52.29
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(Cl)=C2Br)C1	REAL300017191152	0	32	-1.0	-45.91	302.27	5.49	-40.42
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Cl)C(Br)=C2)C1	REAL300017191153	0	32	-1.0	-43.80	314.22	5.69	-38.11
COC1=CC(C)=CC(C)=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191154	0	42	-1.0	-49.82	336.78	6.17	-43.65
CC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1C#N	REAL300017191155	0	36	-1.0	-46.37	318.05	5.50	-40.87
COC(=O)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1F	REAL300017191156	0	38	-1.0	-47.53	337.40	5.30	-42.23
COC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191157	0	36	-1.0	-49.04	318.97	5.00	-44.04
COC1=CC=C(C)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191158	0	39	-1.0	-47.08	317.73	4.36	-42.72
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C#N)C(Br)=C2)C1	REAL300017191159	0	33	-1.0	-44.96	318.58	5.51	-39.45
COC1=CC(C)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017191160	0	39	-1.0	-48.64	330.25	4.91	-43.73
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)S1	REAL300017191161	0	38	-1.0	-46.07	351.47	5.47	-40.60
CC(=O)NC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1F	REAL300017191162	0	39	-1.0	-51.14	339.28	3.63	-47.51
COC1=CC(Cl)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1OC	REAL300017191163	0	40	-1.0	-48.63	342.41	4.09	-44.54
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OC(F)F)C(F)=C2)C1	REAL300017191164	0	36	-1.0	-47.64	323.56	4.26	-43.38
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(F)(F)F)C(F)=C2)C1	REAL300017191165	0	35	-1.0	-46.50	322.41	5.67	-40.83
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C	REAL300017191166	0	43	-1.0	-52.27	370.45	1.57	-50.70
CCOC(=O)C1=CC2=CC(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)=CC=C2S1	REAL300017191167	0	44	-1.0	-50.72	393.21	7.66	-43.06
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(CC#N)=C2)C1	REAL300017191168	0	36	-1.0	-52.07	320.32	5.78	-46.29
COC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(Br)=C1	REAL300017191169	0	36	-1.0	-51.74	315.37	4.29	-47.45
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(S(C)(=O)=O)N=C2)C1	REAL300017191170	0	37	-1.0	-56.14	333.04	0.13	-56.01
CC1=CC2=C(C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1)OCO2	REAL300017191171	0	38	-1.0	-47.12	308.50	3.64	-43.48
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191172	0	38	-1.0	-54.40	326.46	5.72	-48.68
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Cl)C=C2Cl)C1	REAL300017191173	0	32	-1.0	-50.05	300.06	5.39	-44.66
CC1=CC(F)=CC(C)=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191174	0	38	-1.0	-45.38	308.85	6.03	-39.35
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=CC=C2Br)C1	REAL300017191175	0	32	-1.0	-45.10	304.16	5.56	-39.54
COC1=CC2=C(C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1)OCC(=O)N2	REAL300017191176	0	42	-1.0	-52.14	351.36	1.66	-50.48
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C#N)S2)C1	REAL300017191177	0	30	-1.0	-46.46	291.10	4.15	-42.31
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=NSN=C32)C1	REAL300017191178	0	33	-1.0	-50.59	298.75	3.00	-47.59
COC1=CN=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191179	0	35	-1.0	-51.03	301.35	2.04	-48.99
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(Br)=C2F)C1	REAL300017191180	0	32	-1.0	-46.83	300.66	5.15	-41.68
COC(=O)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1OC	REAL300017191181	0	42	-1.0	-48.96	360.16	5.32	-43.64
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=CC(C(N)=O)=C2)C1	REAL300017191182	0	36	-1.0	-50.20	327.52	1.81	-48.39
CCOC1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191183	0	39	-1.0	-50.17	329.44	4.84	-45.33
CC1(C)CC2=CC=CC(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)=C2O1	REAL300017191184	0	43	-1.0	-54.49	354.11	5.83	-48.66
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(F)(F)F)C(C#N)=C2)C1	REAL300017191185	0	36	-1.0	-48.83	334.75	5.80	-43.03
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C(=O)[O-])=C(Cl)C=C2Cl)C1	REAL300017191186	0	34	-2.0	-97.61	325.74	5.87	-91.74
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191187	0	38	-2.0	-108.11	330.55	5.05	-103.06
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(O)C(C(=O)[O-])=C2)C1	REAL300017191188	0	35	-2.0	-110.87	315.35	3.22	-107.65
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300017191189	0	38	-2.0	-101.39	336.19	6.37	-95.02
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CC=C2Br)C1	REAL300017191190	0	34	-2.0	-93.82	314.74	5.56	-88.26
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300017191191	0	40	-2.0	-97.55	348.30	6.67	-90.88
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CC=C2F)C1	REAL300017191192	0	34	-2.0	-103.55	306.89	5.04	-98.51
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300017191193	0	37	-2.0	-98.74	326.90	5.86	-92.88
COC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017191194	0	38	-2.0	-115.62	333.83	5.24	-110.38
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300017191195	0	38	-2.0	-99.00	335.81	5.36	-93.64
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OCC(=O)[O-])C(F)=C2)C1	REAL300017191196	0	38	-2.0	-96.20	343.84	5.52	-90.68
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300017191197	0	34	-2.0	-95.12	306.92	5.09	-90.03
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])C(Cl)=C2)C1	REAL300017191198	0	34	-2.0	-94.27	319.04	5.57	-88.70
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191199	0	37	-2.0	-113.04	326.47	5.70	-107.34
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(=O)CCC(=O)[O-])C=C2)C1	REAL300017191200	0	42	-2.0	-98.50	368.47	6.49	-92.01
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)C1	REAL300017191201	0	34	-2.0	-90.72	313.17	5.13	-85.59
CC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC(C(=O)[O-])=C1C	REAL300017191202	0	40	-2.0	-117.37	338.22	6.17	-111.20
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300017191203	0	36	-2.0	-102.88	332.92	5.75	-97.13
COC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C(Cl)C=C1C(=O)[O-]	REAL300017191204	0	38	-2.0	-98.09	340.40	5.55	-92.54
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])C(Br)=C2)C1	REAL300017191205	0	34	-2.0	-93.65	322.78	5.67	-87.98
CC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC(C(=O)[O-])=C1F	REAL300017191206	0	37	-2.0	-101.76	329.57	5.73	-96.03
CC1=CC(F)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017191207	0	37	-2.0	-100.11	324.43	5.64	-94.47
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1Cl	REAL300017191208	0	37	-2.0	-96.14	330.42	6.02	-90.12
CC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC(C(=O)[O-])=C1Cl	REAL300017191209	0	37	-2.0	-99.29	335.97	6.04	-93.25
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191210	0	37	-2.0	-108.11	323.51	5.98	-102.13
COC1=CC(Cl)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017191211	0	38	-2.0	-106.41	340.41	5.56	-100.85
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2OC(F)(F)F)C1	REAL300017191212	0	38	-2.0	-94.89	345.55	5.51	-89.38
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2[N+](=O)[O-])C1	REAL300017191213	0	36	-2.0	-94.62	325.70	7.06	-87.56
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300017191214	0	31	-2.0	-92.67	299.33	4.29	-88.38
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300017191215	0	37	-2.0	-103.36	328.72	5.95	-97.41
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C(C(=O)[O-])=C2)C1	REAL300017191216	0	36	-2.0	-114.83	333.11	6.26	-108.57
CC1=CC(C)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(C)=C1CC(=O)[O-]	REAL300017191217	0	46	-2.0	-105.88	365.90	7.74	-98.14
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(C(=O)[O-])=C2[N+](=O)[O-])C1	REAL300017191218	0	36	-2.0	-103.13	330.73	7.08	-96.05
CC(C)(C)C1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C(C(=O)[O-])S1	REAL300017191219	0	43	-2.0	-108.92	359.81	7.35	-101.57
CC1=C(Cl)C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017191220	0	37	-2.0	-101.61	335.07	6.09	-95.52
CC1=C(F)C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017191221	0	37	-2.0	-100.52	326.38	5.70	-94.82
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC=CC=C3C(C(=O)[O-])=C2)C1	REAL300017191222	0	40	-2.0	-124.76	346.75	7.24	-117.52
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(Cl)=C2C#N)C1	REAL300017191223	0	33	-1.0	-59.24	303.85	5.07	-54.17
CC1=CC=C(C#N)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191224	0	36	-1.0	-48.74	305.53	5.45	-43.29
COC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C(=O)N(C)C	REAL300017191225	0	46	-1.0	-51.63	380.80	4.37	-47.26
CC1CC2=CC(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)=CC(Cl)=C2O1	REAL300017191226	0	40	-1.0	-46.19	351.05	5.67	-40.52
CC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017191227	0	37	-1.0	-46.00	322.30	5.80	-40.20
CC1=CC=C(Br)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191228	0	35	-1.0	-48.95	307.76	5.66	-43.29
COC(=O)C1=COC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191229	0	35	-1.0	-50.44	318.93	3.32	-47.12
COC1=CC=CC=C1N1C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=N1	REAL300017191230	0	43	-1.0	-56.34	364.98	5.32	-51.02
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=C3C=CSC3=C2)C1	REAL300017191231	0	34	-1.0	-50.37	308.26	4.01	-46.36
CC(=O)N(C)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017191232	0	42	-1.0	-55.77	354.51	5.18	-50.59
COC1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)SC=C1	REAL300017191233	0	33	-1.0	-54.92	297.07	3.60	-51.32
CC(=O)NC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1C	REAL300017191234	0	42	-1.0	-61.35	351.69	4.36	-56.99
CC1(C(=O)[O-])CCN(S(=O)(=O)CCCC(F)(F)F)C1	REAL300017191235	0	34	-1.0	-53.27	304.06	4.23	-49.04
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=NOC3=CC=CC=C32)C1	REAL300017191236	0	37	-1.0	-57.90	326.19	4.65	-53.25
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=C2NC(=O)CO3)C1	REAL300017191237	0	38	-1.0	-50.09	319.90	2.49	-47.60
CN1CCCC2=CC=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=C21	REAL300017191238	0	44	-1.0	-49.66	352.55	5.17	-44.49
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(F)(F)F)N=C2)C1	REAL300017191239	0	34	-1.0	-45.14	311.76	3.84	-41.30
CC1=CC=C(Cl)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191240	0	35	-1.0	-49.66	305.16	5.55	-44.11
COC1=CC=CC(OC)=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191241	0	40	-1.0	-54.05	331.22	5.08	-48.97
CC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CN=C1Cl	REAL300017191242	0	34	-1.0	-46.97	308.74	3.83	-43.14
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3NC(=O)C=CC3=C2)C1	REAL300017191243	0	38	-1.0	-52.19	330.43	3.65	-48.54
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CSC([N+](=O)[O-])=C2)C1	REAL300017191244	0	31	-1.0	-45.26	299.26	4.38	-40.88
CC(C)(C)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)S1	REAL300017191245	0	41	-1.0	-46.55	350.31	6.19	-40.36
CC1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1C#N	REAL300017191246	0	36	-1.0	-49.71	306.98	5.13	-44.58
COC1=CC(OC)=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191247	0	40	-1.0	-50.38	337.59	3.21	-47.17
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C#N)=CC=C2Cl)C1	REAL300017191248	0	33	-1.0	-52.77	304.05	5.27	-47.50
CN1C=NC2=CC(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)=CC=C21	REAL300017191249	0	38	-1.0	-56.87	326.87	5.96	-50.91
CC1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C2=NC=CC=C2C=C1	REAL300017191250	0	40	-1.0	-58.18	322.23	6.08	-52.10
CCC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1CC	REAL300017191251	0	44	-1.0	-47.60	355.13	7.18	-40.42
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191252	0	40	-1.0	-45.32	330.63	6.62	-38.70
CC1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1Cl	REAL300017191253	0	35	-1.0	-47.24	303.53	5.51	-41.73
COC(=O)C1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C(C)O1	REAL300017191254	0	38	-1.0	-46.54	330.51	3.90	-42.64
CC1=C(C)SC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191255	0	35	-1.0	-47.84	311.74	5.03	-42.81
CC1=CC=CC(F)=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191256	0	35	-1.0	-47.22	290.97	5.29	-41.93
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=CN=C2N)C1	REAL300017191257	0	33	-1.0	-45.95	295.30	2.53	-43.42
CCC1=NC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)S1	REAL300017191258	0	34	-1.0	-49.85	306.97	3.17	-46.68
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC=C2C2=CC=NO2)C1	REAL300017191259	0	38	-1.0	-53.34	315.84	6.09	-47.25
COC(=O)C1=NSC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191260	0	34	-1.0	-51.93	303.75	2.92	-49.01
COC(=O)C1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)SC=N1	REAL300017191261	0	34	-1.0	-59.37	313.80	3.00	-56.37
CC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC(C)=C1F	REAL300017191262	0	38	-1.0	-46.28	325.61	5.94	-40.34
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3CCNC(=O)C3=C2)C1	REAL300017191263	0	40	-1.0	-60.47	337.68	3.07	-57.40
CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1	REAL300017191264	0	43	-1.0	-51.60	340.79	2.64	-48.96
COC(=O)C1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CN1C	REAL300017191265	0	39	-1.0	-55.21	339.26	4.73	-50.48
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=CC(Cl)=C2)C1	REAL300017191266	0	31	-1.0	-48.31	288.53	3.26	-45.05
CC1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1F	REAL300017191267	0	35	-1.0	-48.22	300.33	5.18	-43.04
CC(C)C(=O)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017191268	0	43	-1.0	-47.44	358.88	6.36	-41.08
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC(Cl)=CC=C2F)C1	REAL300017191269	0	35	-1.0	-50.99	324.90	5.85	-45.14
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=C(F)C(Cl)=C2)C1	REAL300017191270	0	35	-1.0	-52.47	324.97	5.90	-46.57
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(F)C=CC=C2Cl)C1	REAL300017191271	0	32	-1.0	-51.22	294.67	5.41	-45.81
CC1=CC(F)=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191272	0	35	-1.0	-48.73	304.08	5.25	-43.48
COC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CN=C1Cl	REAL300017191273	0	35	-1.0	-49.35	317.61	2.52	-46.83
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC(C#N)=CC=C2F)C1	REAL300017191274	0	36	-1.0	-54.85	328.99	5.73	-49.12
COC(=O)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=N1	REAL300017191275	0	37	-1.0	-47.61	327.00	3.36	-44.25
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)C=CN=C2Cl)C1	REAL300017191276	0	31	-1.0	-49.10	294.11	3.92	-45.18
COCC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017191277	0	39	-1.0	-48.30	331.34	4.24	-44.06
COC1=CC(C#N)=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191278	0	37	-1.0	-52.97	321.43	4.85	-48.12
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191279	0	38	-1.0	-46.66	347.78	5.68	-40.98
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=C(C=C2Cl)NC(=O)O3)C1	REAL300017191280	0	35	-1.0	-47.45	316.72	2.43	-45.02
CCOC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=N1	REAL300017191281	0	38	-1.0	-46.67	325.30	2.14	-44.53
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(CS(C)(=O)=O)C=C2)C1	REAL300017191282	0	41	-1.0	-59.22	361.30	2.73	-56.49
CC(=O)NC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1F	REAL300017191283	0	39	-1.0	-51.07	339.26	3.63	-47.44
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=C21	REAL300017191284	0	46	-1.0	-57.86	371.07	6.25	-51.61
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=C2OCO3)C1	REAL300017191285	0	35	-1.0	-49.85	302.34	3.25	-46.60
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191286	0	38	-1.0	-44.04	325.37	6.14	-37.90
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191287	0	42	-1.0	-59.58	362.93	2.00	-57.58
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=C2CC1	REAL300017191288	0	49	-1.0	-57.15	392.27	6.55	-50.60
COC(=O)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C(F)(F)F	REAL300017191289	0	41	-1.0	-46.99	363.02	6.08	-40.91
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191290	0	41	-1.0	-46.51	345.09	6.85	-39.66
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CSC3=CC=CC=C23)C1	REAL300017191291	0	35	-1.0	-50.64	309.09	5.75	-44.89
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=CC=C2C(F)(F)F)C1	REAL300017191292	0	35	-1.0	-46.74	323.12	6.59	-40.15
COCCNC(=O)C1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191293	0	46	-1.0	-58.40	389.63	2.81	-55.59
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191294	0	45	-1.0	-54.26	378.76	6.07	-48.19
CCOC(=O)C1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1C	REAL300017191295	0	44	-1.0	-49.04	370.76	6.72	-42.32
CCOC(=O)CC1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191296	0	44	-1.0	-51.72	376.90	6.97	-44.75
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1OC	REAL300017191297	0	43	-1.0	-52.62	369.99	4.35	-48.27
CCOC(=O)C1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C(F)C=C1C	REAL300017191298	0	44	-1.0	-47.27	371.10	6.60	-40.67
CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=CC(Cl)=C2)C1	REAL300017191299	0	38	-1.0	-50.62	341.04	6.60	-44.02
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191300	0	41	-1.0	-50.85	355.08	6.06	-44.79
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(C3=CC=CC=C3)=C2)C1	REAL300017191301	0	42	-1.0	-53.95	350.97	7.98	-45.97
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017191302	0	46	-1.0	-52.15	395.42	2.31	-49.84
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC=C2Br)C1	REAL300017191303	0	35	-1.0	-50.34	319.10	5.90	-44.44
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CN1C	REAL300017191304	0	44	-1.0	-53.03	380.10	5.84	-47.19
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(F)C=CC=C2OC(F)(F)F)C1	REAL300017191305	0	36	-1.0	-54.12	324.50	5.45	-48.67
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(F)F)C=C2)C1	REAL300017191306	0	35	-1.0	-48.55	308.45	5.39	-43.16
CC1=NC(Cl)=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191307	0	34	-1.0	-45.81	297.31	3.67	-42.14
CC1=NC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C(Br)N1C	REAL300017191308	0	35	-1.0	-55.23	316.88	3.99	-51.24
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=CC([N+](=O)[O-])=C2)C1	REAL300017191309	0	33	-1.0	-50.38	300.15	3.42	-46.96
COC(=O)C(C)(C)CS(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191310	0	40	-1.0	-49.33	327.50	4.54	-44.79
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191311	0	45	-1.0	-58.07	372.04	5.47	-52.60
COC(=O)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(F)=C1	REAL300017191312	0	38	-1.0	-52.36	333.24	5.19	-47.17
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191313	0	43	-1.0	-53.36	370.81	3.96	-49.40
CC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C(=O)OC(C)C	REAL300017191314	0	47	-1.0	-49.32	391.00	7.44	-41.88
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017191315	0	44	-1.0	-55.05	379.93	3.74	-51.31
COC(=O)C1(CS(=O)(=O)N2CCC(C)(C(=O)[O-])C2)CCCC1	REAL300017191316	0	44	-1.0	-60.56	348.13	6.29	-54.27
COCC1=CC(Cl)=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191317	0	39	-1.0	-46.14	348.08	4.75	-41.39
CC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1C(F)(F)F	REAL300017191318	0	38	-1.0	-45.08	332.51	6.13	-38.95
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OC3=CC=C(Cl)C=C3)C=C2)C1	REAL300017191319	0	43	-1.0	-47.12	382.65	7.91	-39.21
COC(=O)CC1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191320	0	41	-1.0	-56.73	353.73	6.00	-50.73
CC1(C(=O)[O-])CCN(S(=O)(=O)CC23CCC(CC2)C3)C1	REAL300017191321	0	42	-1.0	-50.80	328.25	5.99	-44.81
CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=CC=C2Br)C1	REAL300017191322	0	38	-1.0	-52.09	340.49	6.53	-45.56
COC(=O)C1(CS(=O)(=O)N2CCC(C)(C(=O)[O-])C2)CCC1	REAL300017191323	0	41	-1.0	-49.40	339.56	4.94	-44.46
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(F)(F)F)S2)C1	REAL300017191324	0	32	-1.0	-43.57	309.86	4.74	-38.83
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191325	0	45	-1.0	-48.76	386.13	4.88	-43.88
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191326	0	48	-1.0	-48.48	407.99	5.80	-42.68
COC(=O)C1(CS(=O)(=O)N2CCC(C)(C(=O)[O-])C2)CCCCC1	REAL300017191327	0	47	-1.0	-59.66	358.09	6.71	-52.95
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191328	0	40	-1.0	-51.19	349.07	5.61	-45.58
CN1C=C([N+](=O)[O-])C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=N1	REAL300017191329	0	34	-1.0	-60.30	303.85	3.57	-56.73
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CNC3=CC=CC=C23)C1	REAL300017191330	0	36	-1.0	-53.49	309.52	4.50	-48.99
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)N1CCC(C)(C(=O)[O-])C1)=C2	REAL300017191331	0	45	-1.0	-51.20	378.40	8.43	-42.77
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC(Cl)=C2Br)C1	REAL300017191332	0	35	-1.0	-53.02	333.84	6.36	-46.66
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC(F)=C2Br)C1	REAL300017191333	0	35	-1.0	-53.94	324.71	5.95	-47.99
COC1=CC=C(Br)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1F	REAL300017191334	0	36	-1.0	-56.62	325.71	4.81	-51.81
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191335	0	42	-1.0	-51.81	353.50	6.91	-44.90
CC(C)(CCS(=O)(=O)N1CCC(C)(C(=O)[O-])C1)C1CC1	REAL300017191336	0	44	-1.0	-50.28	343.36	6.02	-44.26
CC1(C(=O)[O-])CCN(S(=O)(=O)C=CC2=CC=CC=C2Cl)C1	REAL300017191337	0	36	-1.0	-50.35	324.73	6.23	-44.12
CC1(C(=O)[O-])CCN(S(=O)(=O)CCCC2=CC=CC=C2)C1	REAL300017191338	0	41	-1.0	-52.41	345.83	6.87	-45.54
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C(=O)[O-])=C(F)C(F)=C2F)C1	REAL300017191339	0	34	-2.0	-90.40	317.61	5.16	-85.24
CC1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C(C(N)=O)O1	REAL300017191340	0	36	-1.0	-54.25	312.61	0.04	-54.21
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1OC	REAL300017191341	0	45	-2.0	-104.53	378.10	5.74	-98.79
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191342	0	38	-2.0	-96.44	329.05	5.01	-91.43
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(C(=O)[O-])=C2F)C1	REAL300017191343	0	34	-2.0	-102.71	306.65	5.07	-97.64
CCCC1=CC=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191344	0	41	-1.0	-53.01	331.57	7.21	-45.80
CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=NOC3=C2CCCC3)C1	REAL300017191345	0	41	-1.0	-52.65	341.22	5.31	-47.34
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CSC=C2C(F)F)C1	REAL300017191346	0	32	-1.0	-52.57	294.90	4.60	-47.97
CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=CC(F)=C2)C1	REAL300017191347	0	38	-1.0	-51.13	330.72	6.16	-44.97
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191348	0	48	-1.0	-51.35	392.57	7.37	-43.98
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=CC=NC=C32)C1	REAL300017191349	0	37	-1.0	-53.62	306.68	4.69	-48.93
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)=CC=C21	REAL300017191350	0	52	-1.0	-54.66	403.53	7.02	-47.64
COC(=O)C1=CN(C)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191351	0	39	-1.0	-48.99	339.70	4.81	-44.18
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3NC(=O)CC(C)(C)C3=C2)C1	REAL300017191352	0	46	-1.0	-49.05	373.64	4.69	-44.36
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3CCN(C(=O)C4CC4)C3=C2)C1	REAL300017191353	0	47	-1.0	-58.21	389.28	7.25	-50.96
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=C21	REAL300017191354	0	46	-1.0	-57.83	378.91	6.55	-51.28
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C3CCC3)N=C2)C1	REAL300017191355	0	39	-1.0	-50.46	328.48	4.30	-46.16
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=NN2C2CCC2)C1	REAL300017191356	0	39	-1.0	-46.30	325.76	4.48	-41.82
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=NN2CC2CCC2)C1	REAL300017191357	0	42	-1.0	-47.37	343.04	5.15	-42.22
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CC(C(=O)[O-])=C2)C1	REAL300017191358	0	36	-3.0	-169.45	335.45	5.73	-163.72
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191359	0	38	-2.0	-98.33	332.27	4.20	-94.13
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CC=C2[O-])C1	REAL300017191360	0	34	-3.0	-181.18	307.04	3.79	-177.39
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CC=C2O)C1	REAL300017191360	1	35	-2.0	-97.46	314.48	2.90	-94.56
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300017191361	0	33	-2.0	-97.60	304.51	3.23	-94.37
CC1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(C(=O)[O-])=NN1	REAL300017191362	0	34	-2.0	-106.78	297.96	2.92	-103.86
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191363	0	37	-2.0	-96.66	321.18	5.66	-91.00
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)OC(C(=O)[O-])=C2)C1	REAL300017191364	0	31	-2.0	-93.53	302.12	3.96	-89.57
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=C(C3=CC=CC=C3)S2)C1	REAL300017191365	0	38	-1.0	-50.77	343.79	5.50	-45.27
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3NC(=O)COC3=C2)C1	REAL300017191366	0	38	-1.0	-49.93	328.81	1.84	-48.09
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Br)C=CO2)C1	REAL300017191367	0	29	-1.0	-47.27	280.37	3.13	-44.14
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=C3CCCCN23)C1	REAL300017191368	0	39	-1.0	-52.68	318.28	4.70	-47.98
COC1=C(F)C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1F	REAL300017191369	0	36	-1.0	-45.43	323.96	4.16	-41.27
COC1=CC(F)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1F	REAL300017191370	0	36	-1.0	-47.15	314.17	3.86	-43.29
CCCCCOC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C(C)C	REAL300017191371	0	57	-1.0	-46.32	452.54	9.22	-37.10
COC1=CC(C(C)C)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C	REAL300017191372	0	48	-1.0	-45.72	372.63	6.22	-39.50
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191373	0	42	-1.0	-48.97	345.35	5.98	-42.99
CCOCCOC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C(C)C	REAL300017191374	0	55	-1.0	-48.38	443.52	7.08	-41.30
CC1=CSC(C)=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191375	0	35	-1.0	-45.45	297.71	5.19	-40.26
CC1CC2=CC=CC(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)=C2O1	REAL300017191376	0	40	-1.0	-56.99	330.82	5.23	-51.76
CC(C)(C)C1=NC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)S1	REAL300017191377	0	40	-1.0	-47.37	347.25	4.28	-43.09
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C3(C#N)CC3)C=C2)C1	REAL300017191378	0	40	-1.0	-50.31	344.52	6.73	-43.58
COC1=C(F)C=CC(F)=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191379	0	36	-1.0	-48.96	315.10	5.14	-43.82
CC1=C(Br)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C(C)S1	REAL300017191380	0	35	-1.0	-47.88	318.60	5.92	-41.96
CC1=CC(Cl)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(Br)=C1	REAL300017191381	0	35	-1.0	-47.59	326.44	6.72	-40.87
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=C21	REAL300017191382	0	49	-1.0	-57.52	387.53	6.68	-50.84
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)C=CC3=C2OCCO3)C1	REAL300017191383	0	38	-1.0	-49.99	331.76	5.26	-44.73
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=C21	REAL300017191384	0	46	-1.0	-51.70	375.72	6.08	-45.62
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CSC=C2Cl)C1	REAL300017191385	0	29	-1.0	-52.41	275.23	3.75	-48.66
CN1N=C(Br)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191386	0	32	-1.0	-46.07	297.84	2.66	-43.41
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=CC(C(F)(F)F)=C2)C1	REAL300017191387	0	34	-1.0	-48.58	310.92	3.76	-44.82
CC1=NN2C=CC=NC2=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191388	0	37	-1.0	-59.24	317.94	4.16	-55.08
CC1(C(=O)[O-])CCN(S(=O)(=O)N2C[C@@H]3CCC[C@@H]3C2)C1	REAL300017191389	0	41	-1.0	-48.08	322.98	4.53	-43.55
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CNC3=CC(Br)=CC=C32)C1	REAL300017191390	0	36	-1.0	-49.36	329.79	5.05	-44.31
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=NON=C3C=C2)C1	REAL300017191391	0	33	-1.0	-44.31	292.97	3.41	-40.90
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC=CC=C3S2)C1	REAL300017191392	0	35	-1.0	-49.76	316.94	6.05	-43.71
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CNC3=C(Br)C=CC=C23)C1	REAL300017191393	0	36	-1.0	-51.51	330.79	5.09	-46.42
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=C3NC=C(Cl)C=C23)C1	REAL300017191394	0	35	-1.0	-55.03	321.85	4.24	-50.79
CN1N=C(C2CC2)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191395	0	39	-1.0	-46.34	328.75	4.23	-42.11
CC1=CC(C)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(C)=C1F	REAL300017191396	0	41	-1.0	-50.39	328.28	6.68	-43.71
COC1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1OC	REAL300017191397	0	40	-1.0	-52.50	333.03	4.44	-48.06
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3OCCNC(=O)C3=C2)C1	REAL300017191398	0	41	-1.0	-53.35	347.36	1.79	-51.56
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Br)C(C#N)=C2)C1	REAL300017191399	0	33	-1.0	-44.94	318.60	5.51	-39.43
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=COC3=CC=CC=C23)C1	REAL300017191400	0	35	-1.0	-49.99	302.87	4.70	-45.29
COC1=CC=C(F)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1OC	REAL300017191401	0	40	-1.0	-54.99	338.30	4.87	-50.12
COC(=O)C1=C(Br)OC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191402	0	35	-1.0	-44.92	337.22	3.99	-40.93
CN1C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(C2CCCC2)=N1	REAL300017191403	0	45	-1.0	-49.20	358.41	5.16	-44.04
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(C#N)SC3=CC=CC=C32)C1	REAL300017191404	0	36	-1.0	-48.17	329.44	6.54	-41.63
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OC(F)(F)F)C(C(=O)[O-])=C2)C1	REAL300017191405	0	38	-2.0	-106.73	350.33	5.72	-101.01
CN1C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(C2CC2)=N1	REAL300017191406	0	39	-1.0	-48.82	320.90	4.07	-44.75
CC1(C(=O)[O-])CCN(C(=O)CC2=C(Cl)C=CC=C2Cl)C1	REAL300017191407	0	34	-1.0	-50.06	310.93	8.55	-41.51
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OC(F)F)C=C2)C1	REAL300017191408	0	36	-1.0	-50.84	315.51	4.10	-46.74
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CNC3=CC=C(Br)C=C32)C1	REAL300017191409	0	36	-1.0	-56.17	329.73	5.00	-51.17
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(F)C=CC3=C2OCO3)C1	REAL300017191410	0	35	-1.0	-55.17	306.21	3.78	-51.39
CN1N=NC2=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=CC=C21	REAL300017191411	0	37	-1.0	-56.06	320.32	3.11	-52.95
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=CC(Cl)=C2[O-])C1	REAL300017191412	0	32	-2.0	-99.21	311.36	4.25	-94.96
CC1=CC(C)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1Br	REAL300017191413	0	38	-1.0	-47.36	323.58	6.22	-41.14
CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCCC(C)(C)C2)C1	REAL300017191414	0	43	-1.0	-46.20	326.72	4.86	-41.34
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC(F)=CC(Cl)=C3OC2)C1	REAL300017191415	0	38	-1.0	-47.03	347.27	5.71	-41.32
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C3C=COC3=C(F)C=C2)C1	REAL300017191416	0	35	-1.0	-48.02	306.03	4.76	-43.26
CN1C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(C2CCC2)=N1	REAL300017191417	0	42	-1.0	-49.31	341.84	4.69	-44.62
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191418	0	50	-1.0	-46.55	384.75	8.15	-38.40
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(C(F)(F)C(F)(F)F)=C2)C1	REAL300017191419	0	38	-1.0	-52.19	347.99	6.44	-45.75
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)SC=C2)C1	REAL300017191420	0	29	-1.0	-50.88	275.99	3.88	-47.00
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(CC3CCC3)N=C2)C1	REAL300017191421	0	42	-1.0	-51.65	353.01	5.23	-46.42
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(C3CC3)C=CS2)C1	REAL300017191422	0	36	-1.0	-49.88	313.50	5.54	-44.34
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=CC=C2OCC2CC2)C1	REAL300017191423	0	43	-1.0	-46.08	368.13	7.35	-38.73
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017191424	0	45	-1.0	-56.14	366.07	2.92	-53.22
COC1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C2=NC=CC=C2C=C1	REAL300017191425	0	41	-1.0	-58.79	341.71	5.73	-53.06
CCCC1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191426	0	41	-1.0	-47.57	342.48	6.82	-40.75
COC(=O)C1=NN(C)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191427	0	38	-1.0	-48.77	332.45	2.89	-45.88
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=CC=C2C#N)C1	REAL300017191428	0	33	-1.0	-47.31	294.21	4.68	-42.63
CN1N=C2CCCC2=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191429	0	39	-1.0	-47.79	324.11	4.09	-43.70
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300017191430	0	36	-1.0	-46.07	335.02	5.94	-40.13
COC(=O)C1=CC2=CC=C(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)C=C2C=C1	REAL300017191431	0	44	-1.0	-48.88	378.76	7.54	-41.34
CC(C)(C)N1N=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191432	0	41	-1.0	-47.41	326.86	4.34	-43.07
CC(C)(C)N1C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=N1	REAL300017191433	0	41	-1.0	-51.09	343.55	4.31	-46.78
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CNN=C2C2CCC2)C1	REAL300017191434	0	39	-1.0	-49.00	319.52	3.42	-45.58
CC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CN=C1C(F)(F)F	REAL300017191435	0	37	-1.0	-45.42	329.51	4.42	-41.00
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=CC(C(F)(F)F)=C2)C1	REAL300017191436	0	35	-1.0	-44.43	321.41	5.59	-38.84
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(CF)C=C2)C1	REAL300017191437	0	35	-1.0	-48.05	304.25	5.34	-42.71
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(C(F)(F)F)SC=C2)C1	REAL300017191438	0	32	-1.0	-53.41	301.26	4.95	-48.46
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CSC(C(F)(F)F)=C2)C1	REAL300017191439	0	32	-1.0	-43.93	309.83	4.73	-39.20
CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCC(F)(F)CC2)C1	REAL300017191440	0	37	-1.0	-45.38	308.44	3.89	-41.49
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(F)(F)F)C(Cl)=C2)C1	REAL300017191441	0	35	-1.0	-45.86	329.99	6.03	-39.83
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC=C2C(F)F)C1	REAL300017191442	0	35	-1.0	-59.83	299.94	5.92	-53.91
CCCC(=O)C1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191443	0	43	-1.0	-56.99	362.67	6.65	-50.34
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC=CC=C3CCC2)C1	REAL300017191444	0	43	-1.0	-49.11	344.10	7.51	-41.60
CC1(C)OC(=O)C2=CC(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)=CC=C21	REAL300017191445	0	42	-1.0	-57.00	358.32	6.30	-50.70
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC(Cl)=CC=C3OC2)C1	REAL300017191446	0	38	-1.0	-47.71	341.02	5.63	-42.08
CC1(C(=O)[O-])CCN(S(=O)(=O)N2CC3=CC=CC=C3C2)C1	REAL300017191447	0	38	-1.0	-46.75	320.03	5.04	-41.71
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C#N)=CC=C2OC(F)F)C1	REAL300017191448	0	37	-1.0	-50.46	331.21	5.12	-45.34
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017191449	0	42	-1.0	-47.07	372.46	5.29	-41.78
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(N3C(=O)CCC3=O)N=C2)C1	REAL300017191450	0	41	-1.0	-59.98	350.41	4.49	-55.49
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CSC=C2C(F)(F)F)C1	REAL300017191451	0	32	-1.0	-54.74	299.71	4.82	-49.92
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(C3CC3)=C2)C1	REAL300017191452	0	39	-1.0	-51.74	326.00	6.67	-45.07
COC1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=CS1	REAL300017191453	0	33	-1.0	-52.88	296.08	3.09	-49.79
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=CC=C2C(F)(F)F)C1	REAL300017191454	0	35	-1.0	-47.12	312.78	6.14	-40.98
COC(=O)C1=C(C)SC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191455	0	38	-1.0	-49.75	342.94	4.93	-44.82
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C3CC3)C=C2F)C1	REAL300017191456	0	39	-1.0	-51.79	327.06	6.58	-45.21
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=NN2C2CCCC2)C1	REAL300017191457	0	42	-1.0	-48.32	341.71	5.19	-43.13
CCC(C)N1N=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191458	0	41	-1.0	-46.85	337.93	4.37	-42.48
CNC(=O)NC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017191459	0	41	-1.0	-52.28	347.48	2.04	-50.24
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(S(C)(=O)=O)=CS2)C1	REAL300017191460	0	35	-1.0	-52.57	332.25	1.12	-51.45
CN(C1CCCCCC1)S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191461	0	46	-1.0	-48.55	346.72	5.51	-43.04
COC1=CC(F)=C(F)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191462	0	36	-1.0	-47.40	313.39	4.56	-42.84
CN1C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(C2CCOCC2)=N1	REAL300017191463	0	46	-1.0	-49.33	365.00	3.30	-46.03
CC(F)(F)C1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1	REAL300017191464	0	38	-1.0	-52.86	329.98	6.09	-46.77
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(OC(F)F)=C2)C1	REAL300017191465	0	36	-1.0	-48.99	317.86	4.18	-44.81
CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCC(C3=CC=CC=C3)CC2)C1	REAL300017191466	0	47	-1.0	-48.96	374.21	7.20	-41.76
COC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)S1	REAL300017191467	0	33	-1.0	-47.12	302.37	3.05	-44.07
CC1=CC(C)=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C2=NC=CC=C12	REAL300017191468	0	43	-1.0	-54.32	344.86	6.73	-47.59
CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCC(C(F)(F)F)CC2)C1	REAL300017191469	0	40	-1.0	-49.41	334.75	4.66	-44.75
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(CCF)N=C2)C1	REAL300017191470	0	35	-1.0	-50.80	308.94	3.24	-47.56
CCOCC1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191471	0	42	-1.0	-48.95	355.01	5.30	-43.65
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(F)C(C(=O)[O-])=C2F)C1	REAL300017191472	0	34	-2.0	-106.47	309.59	5.04	-101.43
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=C(F)C(C(=O)[O-])=C2)C1	REAL300017191473	0	34	-2.0	-96.81	315.55	5.17	-91.64
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191474	0	42	-1.0	-49.20	355.52	5.74	-43.46
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C3CCCCC3)N=C2)C1	REAL300017191475	0	45	-1.0	-49.70	364.98	5.57	-44.13
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OC3=CC=CC=C3)C=C2)C1	REAL300017191476	0	43	-1.0	-48.31	367.76	7.41	-40.90
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC=C2CF)C1	REAL300017191477	0	35	-1.0	-53.46	292.78	5.17	-48.29
CC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC(C)=C1Br	REAL300017191478	0	38	-1.0	-46.38	336.28	6.34	-40.04
CCN1N=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1Cl	REAL300017191479	0	35	-1.0	-47.38	313.55	3.30	-44.08
CC1(C(=O)[O-])CCN(S(=O)(=O)C=CC2=CC=CC=C2Br)C1	REAL300017191480	0	36	-1.0	-50.28	328.75	6.31	-43.97
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)N1CCC(C)(C(=O)[O-])C1)=C2	REAL300017191481	0	38	-1.0	-47.93	363.68	5.83	-42.10
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(F)C=C(Br)C=C2F)C1	REAL300017191482	0	32	-1.0	-46.14	306.09	5.44	-40.70
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(F)(F)F)N=C2F)C1	REAL300017191483	0	34	-1.0	-46.19	313.34	3.61	-42.58
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(F)C=CC3=CN=C(Cl)C=C32)C1	REAL300017191484	0	37	-1.0	-55.79	333.42	5.77	-50.02
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=CN=C(Cl)C=C32)C1	REAL300017191485	0	37	-1.0	-51.88	325.93	5.31	-46.57
CC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C2=CC=CC=C12	REAL300017191486	0	41	-1.0	-50.62	331.12	7.18	-43.44
COC1=CC=C(Br)C(F)=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191487	0	36	-1.0	-54.11	329.10	5.56	-48.55
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OCCF)C=C2)C1	REAL300017191488	0	39	-1.0	-48.86	334.20	4.89	-43.97
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)=CC=C21	REAL300017191489	0	46	-1.0	-49.37	382.70	6.09	-43.28
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(F)C(Cl)=C2F)C1	REAL300017191490	0	32	-1.0	-44.75	300.52	5.03	-39.72
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)O1	REAL300017191491	0	38	-1.0	-58.57	341.45	0.79	-57.78
CN1C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(C2=CC=CC=C2)=N1	REAL300017191492	0	42	-1.0	-50.82	347.87	5.64	-45.18
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(NC(=O)C(F)(F)F)C=N2)C1	REAL300017191493	0	38	-1.0	-51.77	349.76	2.02	-49.75
CC1(C(=O)[O-])CCN(S(=O)(=O)C=CC2=CC=C(F)C=C2)C1	REAL300017191494	0	36	-1.0	-51.71	315.23	5.82	-45.89
CC1(C(=O)[O-])CCN(S(=O)(=O)C=CC2=CC=CC(Br)=C2)C1	REAL300017191495	0	36	-1.0	-48.34	332.25	6.38	-41.96
CC1(C(=O)[O-])CCN(S(=O)(=O)C=CC2=CC=C(Br)C=C2)C1	REAL300017191496	0	36	-1.0	-51.14	330.11	6.38	-44.76
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C3CC3)S2)C1	REAL300017191497	0	36	-1.0	-49.87	320.75	5.92	-43.95
COC(=O)C1CCCCN1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191498	0	43	-1.0	-51.53	338.37	5.24	-46.29
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3C(=C2)C(C)(C)CCC3(C)C)C1	REAL300017191499	0	54	-1.0	-47.82	407.83	8.80	-39.02
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C#N)C([N+](=O)[O-])=C2)C1	REAL300017191500	0	35	-1.0	-52.95	323.54	5.42	-47.53
COC1=CC=C(C=C(C)S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017191501	0	43	-1.0	-52.37	353.39	5.63	-46.74
COC(=O)C=CC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017191502	0	42	-1.0	-49.64	362.94	6.42	-43.22
CCOC(=O)C1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=NN1	REAL300017191503	0	38	-1.0	-51.28	336.95	2.39	-48.89
CCOC(=O)C1=N[N-]C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191503	1	37	-2.0	-94.90	333.43	2.25	-92.65
CCOC(=O)C1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=N[N-]1	REAL300017191503	1	37	-2.0	-94.78	333.53	2.25	-92.53
COC1=CSC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1OC	REAL300017191504	0	37	-1.0	-48.99	326.46	3.06	-45.93
CC1(C(=O)[O-])CCN(C(=O)N2C[C@H]3CC[C@@](C)(C2)C3(C)C)C1	REAL300017191505	0	49	-1.0	-50.13	338.87	8.87	-41.26
CC1(C(=O)[O-])CCN(S(=O)(=O)N2C[C@@H]3CCCC[C@@H]3C2)C1	REAL300017191506	0	44	-1.0	-46.57	338.12	5.08	-41.49
CN(CCC1=CC=CC=C1)S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191507	0	43	-1.0	-53.56	352.13	6.29	-47.27
CC1(C(=O)[O-])CCN(C(=O)N(C2=CC=CC=C2)C2=CC=CC=C2)C1	REAL300017191508	0	43	-1.0	-49.76	336.23	10.44	-39.32
CC1(C(=O)[O-])CCN(C(=O)N2CCC(CC3=CC=CC=C3)CC2)C1	REAL300017191509	0	49	-1.0	-49.19	367.35	10.35	-38.84
CC(C)(C)OC(=O)N1CCN(C(=O)N2CCC(C)(C(=O)[O-])C2)CC1	REAL300017191510	0	50	-1.0	-49.35	371.49	6.86	-42.49
CN(C(=O)N1CCC(C)(C(=O)[O-])C1)C1CCS(=O)(=O)C1	REAL300017191511	0	39	-1.0	-57.49	307.83	2.93	-54.56
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191512	0	51	-1.0	-52.43	385.52	7.75	-44.68
COC(=O)C1CN(C(=O)N2CCC(C)(C(=O)[O-])C2)CCO1	REAL300017191513	0	40	-1.0	-45.85	314.32	4.96	-40.89
COC1=C(Br)C=CC(F)=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191514	0	36	-1.0	-48.63	327.26	5.67	-42.96
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(Cl)=C2OC(F)F)C1	REAL300017191515	0	36	-1.0	-50.41	326.33	5.45	-44.96
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(F)C(OC(F)F)=C2)C1	REAL300017191516	0	36	-1.0	-47.65	323.56	4.26	-43.39
CN1N=C2C=CC=CC2=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191517	0	38	-1.0	-49.52	320.72	4.52	-45.00
CN1C=CC2=CC(S(=O)(=O)N3CCC(C)(C(=O)[O-])C3)=CC=C21	REAL300017191518	0	39	-1.0	-52.78	332.76	6.36	-46.42
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(F)=C2C(F)(F)F)C1	REAL300017191519	0	35	-1.0	-47.97	310.92	6.05	-41.92
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=C3OCCCOC3=C2)C1	REAL300017191520	0	41	-1.0	-49.75	355.15	5.01	-44.74
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=C(Cl)S2)C1	REAL300017191521	0	29	-1.0	-43.07	303.15	4.72	-38.35
CN1N=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1Cl	REAL300017191522	0	32	-1.0	-49.92	291.71	2.46	-47.46
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191523	0	45	-1.0	-51.25	371.22	7.01	-44.24
CC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC2=C1N(C)C(=O)C2(C)C	REAL300017191524	0	49	-1.0	-48.23	396.51	6.51	-41.72
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)N=C3C=C(Cl)C=CN32)C1	REAL300017191525	0	35	-1.0	-44.75	334.86	6.03	-38.72
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(=O)C(F)F)C=C2)C1	REAL300017191526	0	37	-1.0	-48.98	327.74	5.16	-43.82
COC(=O)[C@@H]1CCCN1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191527	0	40	-1.0	-54.43	335.59	4.08	-50.35
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(OC3=CC=CC=C3)=C2)C1	REAL300017191528	0	43	-1.0	-47.17	366.77	7.46	-39.71
CC(F)(F)C1=CC=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191529	0	38	-1.0	-60.96	316.83	6.45	-54.51
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3NC(=O)C(F)(F)C3=C2)C1	REAL300017191530	0	37	-1.0	-49.44	333.44	3.18	-46.26
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Cl)C3=NSN=C32)C1	REAL300017191531	0	33	-1.0	-48.41	315.57	3.46	-44.95
COCN1N=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191532	0	36	-1.0	-48.56	311.16	0.87	-47.69
CC1=CC(Cl)=NC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191533	0	34	-1.0	-47.65	297.81	3.71	-43.94
C=C(C)COC1=CC=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191534	0	43	-1.0	-50.84	361.76	6.24	-44.60
CCN1C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(C2CC2)=N1	REAL300017191535	0	42	-1.0	-48.71	342.43	4.93	-43.78
CC1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C2=NSN=C2C=C1	REAL300017191536	0	36	-1.0	-55.98	307.02	3.62	-52.36
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC=C(Cl)C=C3C=C2)C1	REAL300017191537	0	38	-1.0	-46.62	340.72	7.40	-39.22
CC(=O)OC1CCN(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C1	REAL300017191538	0	40	-1.0	-53.19	336.54	3.76	-49.43
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=CC(C3=CC=CC=C3)=C2)C1	REAL300017191539	0	42	-1.0	-47.72	367.20	8.45	-39.27
CCC1=CC(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=CC=C1Br	REAL300017191540	0	38	-1.0	-45.13	337.13	6.49	-38.64
CC1=NN(C2CCCC2)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191541	0	45	-1.0	-47.89	362.71	5.72	-42.17
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=CS2)C1	REAL300017191542	0	29	-1.0	-45.15	287.11	4.13	-41.02
COCCC1=CC=C(OC)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191543	0	46	-1.0	-50.89	378.81	4.98	-45.91
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC=CC=C3C=C2Cl)C1	REAL300017191544	0	38	-1.0	-50.72	331.24	7.20	-43.52
CN1N=C2CCOCC2=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191545	0	40	-1.0	-48.21	329.97	2.34	-45.87
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC=C2C2CC2)C1	REAL300017191546	0	39	-1.0	-52.45	314.66	6.35	-46.10
CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCC(C)(C)CC2)C1	REAL300017191547	0	43	-1.0	-50.01	329.86	4.63	-45.38
CC(=O)OCC1CCN(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)CC1	REAL300017191548	0	46	-1.0	-52.36	374.25	5.35	-47.01
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191549	0	46	-1.0	-58.82	390.01	5.06	-53.76
CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCN(CC(F)F)CC2)C1	REAL300017191550	0	42	-1.0	-53.06	333.64	1.84	-51.22
COC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(C)=N1	REAL300017191551	0	38	-1.0	-47.02	312.55	1.75	-45.27
COC1=NC=C(C)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191552	0	38	-1.0	-49.25	321.67	2.51	-46.74
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OC3CCOCC3)C=C2)C1	REAL300017191553	0	47	-1.0	-48.57	380.93	4.95	-43.62
COC1=NC=C(Cl)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191554	0	35	-1.0	-46.88	316.99	2.36	-44.52
COC1=NC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C	REAL300017191555	0	38	-1.0	-46.88	325.92	2.02	-44.86
CC(C)CN1C=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=N1	REAL300017191556	0	41	-1.0	-47.74	339.20	4.70	-43.04
CC1=NN(C(C)C)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191557	0	41	-1.0	-49.17	336.82	4.17	-45.00
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CSC(C(F)(F)F)=N2)C1	REAL300017191558	0	31	-1.0	-51.42	305.42	2.62	-48.80
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(C#N)C=CS2)C1	REAL300017191559	0	30	-1.0	-47.80	287.56	3.99	-43.81
CC1(C(=O)[O-])CCN(S(=O)(=O)C=CC2=CC=C(Cl)C=C2Cl)C1	REAL300017191560	0	36	-1.0	-48.63	341.45	6.74	-41.89
CC(C)N1N=CC=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191561	0	38	-1.0	-46.88	319.70	3.73	-43.15
COC(=O)C1=NC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1C	REAL300017191562	0	40	-1.0	-47.95	344.86	3.98	-43.97
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C#N)=CC=C2[N+](=O)[O-])C1	REAL300017191563	0	35	-1.0	-54.35	318.62	6.82	-47.53
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=NN2CC2CC2)C1	REAL300017191564	0	39	-1.0	-48.84	323.75	4.81	-44.03
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=NN2C2=CC=CC=C2)C1	REAL300017191565	0	39	-1.0	-52.44	331.35	5.51	-46.93
COC1=NOC(CS(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191566	0	35	-1.0	-54.32	310.31	0.91	-53.41
CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCC3=CC=CN=C32)C1	REAL300017191567	0	37	-1.0	-50.74	312.38	4.93	-45.81
CC1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=NN1C(C)C	REAL300017191568	0	41	-1.0	-51.96	336.13	4.24	-47.72
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(C3CC3(F)F)=C2)C1	REAL300017191569	0	39	-1.0	-48.67	337.94	6.81	-41.86
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=CC(C(F)F)=C2)C1	REAL300017191570	0	34	-1.0	-50.49	304.11	3.59	-46.90
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C1	REAL300017191571	0	46	-1.0	-48.55	386.83	8.11	-40.44
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C3CC3(F)F)C=C2)C1	REAL300017191572	0	39	-1.0	-50.46	340.09	6.84	-43.62
CC1(C(=O)[O-])CCN(C(=O)N2CCC(C(F)(F)F)CC2)C1	REAL300017191573	0	39	-1.0	-50.59	307.65	7.17	-43.42
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CNC3=CC(Cl)=CC=C32)C1	REAL300017191574	0	36	-1.0	-49.37	325.24	4.95	-44.42
CC1(C(=O)[O-])CCN(C(=O)N2CC=C(Br)CC2)C1	REAL300017191575	0	34	-1.0	-49.11	282.78	6.49	-42.62
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C(F)F)=CC=C2F)C1	REAL300017191576	0	35	-1.0	-52.24	314.25	5.47	-46.77
CN(C1CCS(=O)(=O)C1)S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191577	0	40	-1.0	-58.42	335.08	0.40	-58.02
CC1(C(=O)[O-])CCN(S(=O)(=O)N2CC3CCC(C2)O3)C1	REAL300017191578	0	39	-1.0	-45.23	300.98	2.37	-42.86
CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCC(C#N)CC2)C1	REAL300017191579	0	38	-1.0	-52.91	317.32	4.05	-48.86
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3CC(C(=O)[O-])CC3=C2)C1	REAL300017191580	0	41	-2.0	-103.46	350.18	6.97	-96.49
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC=C2C2CC2(F)F)C1	REAL300017191581	0	39	-1.0	-55.13	326.51	6.49	-48.64
CC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(Cl)=C1Cl	REAL300017191582	0	35	-1.0	-46.00	318.71	5.97	-40.03
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OC(F)(F)F)C=C2F)C1	REAL300017191583	0	36	-1.0	-51.80	324.50	4.32	-47.48
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(F)N(C3=CC=CC=C3)N=C2)C1	REAL300017191584	0	39	-1.0	-49.59	343.49	5.56	-44.03
COC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C(C(F)F)=C1	REAL300017191585	0	39	-1.0	-53.21	329.74	5.12	-48.09
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC(C)(C(=O)[O-])C1	REAL300017191586	0	38	-1.0	-47.03	339.10	2.83	-44.20
CC1=CC=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C2=NC=CC=C12	REAL300017191587	0	40	-1.0	-55.63	329.54	6.05	-49.58
CC1(C(=O)[O-])CCN(C(=O)N2CC(OCC3=CC=CC=C3)C2)C1	REAL300017191588	0	44	-1.0	-49.55	354.55	7.76	-41.79
CC(C)(C)OC(=O)NC1CN(C(=O)N2CCC(C)(C(=O)[O-])C2)C1	REAL300017191589	0	47	-1.0	-53.44	366.39	4.62	-48.82
CC(=O)OCC1CCN(C(=O)N2CCC(C)(C(=O)[O-])C2)CC1	REAL300017191590	0	45	-1.0	-53.76	347.34	7.83	-45.93
CC1(C(=O)[O-])CCN(S(=O)(=O)N2CC=C(Br)CC2)C1	REAL300017191591	0	35	-1.0	-47.32	309.96	4.32	-43.00
CCC1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C(C(=O)[O-])O1	REAL300017191592	0	37	-2.0	-102.58	325.88	4.82	-97.76
CC1=CC=C(OC(C)C)C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)=C1	REAL300017191593	0	45	-1.0	-50.40	359.63	6.56	-43.84
CC1=C(S(=O)(=O)N2CCC(C)(C(=O)[O-])C2)C=C(Cl)S1	REAL300017191594	0	32	-1.0	-46.21	296.07	4.77	-41.44
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CNC3=CC(C(F)(F)F)=CC=C32)C1	REAL300017191595	0	39	-1.0	-49.67	347.16	5.44	-44.23
CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C3CCCCN3N=C2)C1	REAL300017191596	0	39	-1.0	-51.47	316.68	3.78	-47.69
CN1C=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=N1	REAL300017191597	0	33	-1.0	-54.86	297.69	1.81	-53.05
CCN1C=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1C(=O)[O-]	REAL300017191598	0	39	-2.0	-101.33	349.53	4.87	-96.46
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191599	0	44	-2.0	-100.27	367.44	6.21	-94.06
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CC4=C3CCC4)CCN2N=C1	REAL300017191600	0	42	-2.0	-121.85	356.84	6.25	-115.60
CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191601	0	36	-1.0	-53.99	315.07	4.77	-49.22
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC(F)=CC(Cl)=C3)CCN2N=C1	REAL300017191602	0	33	-1.0	-52.11	316.29	4.67	-47.44
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CC=C3Cl)CCN2N=C1	REAL300017191603	0	35	-2.0	-109.32	326.98	4.86	-104.46
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(Cl)C(C(=O)[O-])=C3)CCN2N=C1	REAL300017191604	0	35	-2.0	-118.12	334.13	5.04	-113.08
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC(C(=O)[O-])=CC=C3)CCN2N=C1	REAL300017191605	0	35	-2.0	-100.04	321.62	4.64	-95.40
CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1C(=O)[O-]	REAL300017191606	0	38	-2.0	-99.73	337.65	5.18	-94.55
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)CCN2N=C1	REAL300017191607	0	35	-2.0	-106.21	322.09	4.66	-101.55
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1C	REAL300017191608	0	41	-2.0	-122.34	346.18	5.59	-116.75
O=C([O-])CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)S1	REAL300017191609	0	35	-2.0	-99.43	336.18	4.60	-94.83
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191610	0	38	-2.0	-120.84	328.86	5.05	-115.79
O=C([O-])C1=CSC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191611	0	32	-2.0	-112.06	314.79	3.68	-108.38
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191612	0	41	-2.0	-108.85	354.97	6.53	-102.32
CN1C=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1C(=O)[O-]	REAL300017191613	0	36	-2.0	-100.92	328.23	4.02	-96.90
CC1=C(C(=O)[O-])SC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191614	0	35	-2.0	-98.52	330.78	4.34	-94.18
CC1=C(C(=O)[O-])C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C(C)O1	REAL300017191615	0	38	-2.0	-134.32	333.54	4.93	-129.39
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191616	0	38	-2.0	-100.15	324.58	4.96	-95.19
CCC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1C(=O)[O-]	REAL300017191617	0	41	-2.0	-121.34	355.93	5.83	-115.51
CC1=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=CC=C1C(=O)[O-]	REAL300017191618	0	38	-2.0	-101.54	337.65	5.19	-96.35
O=C([O-])C1=C2CN(C(=O)OCC3C4=CC=CC=C4C4=CC=CC=C43)CCN2N=C1	REAL300017191619	0	47	-1.0	-56.09	392.95	11.13	-44.96
NS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191620	0	38	-1.0	-59.92	347.89	-0.95	-60.87
N#CC1=CC=CC=C1CS(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191621	0	37	-1.0	-66.57	335.80	5.04	-61.53
CC1=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=CC([N+](=O)[O-])=C1C	REAL300017191622	0	41	-1.0	-50.13	354.69	5.79	-44.34
CC1=CC([N+](=O)[O-])=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1C	REAL300017191623	0	41	-1.0	-61.62	346.06	5.71	-55.91
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C4OCCOC4=C3)CCN2N=C1	REAL300017191624	0	39	-1.0	-58.71	337.65	3.24	-55.47
O=C([O-])C1=C2CN(S(=O)(=O)C=CC3=CC=CC=C3)CCN2N=C1	REAL300017191625	0	37	-1.0	-54.99	325.56	5.27	-49.72
CN1C=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C(=O)N(C)C1=O	REAL300017191626	0	39	-1.0	-54.18	338.51	2.90	-51.28
CC1=NN(C)C(C)=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191627	0	39	-1.0	-58.26	328.06	3.06	-55.20
CC1=NNC(C)=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191628	0	36	-1.0	-52.45	306.74	1.85	-50.60
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C4NC(=O)OC4=C3)CCN2N=C1	REAL300017191629	0	36	-1.0	-62.12	324.89	1.59	-60.53
O=C([O-])C1=C2CN(S(=O)(=O)CC3=CC=CC=C3)CCN2N=C1	REAL300017191630	0	36	-1.0	-55.07	317.44	4.81	-50.26
COC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191631	0	37	-1.0	-53.48	323.15	3.38	-50.10
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-])CCN2N=C1	REAL300017191632	0	35	-1.0	-68.80	312.55	5.76	-63.04
CCOC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191633	0	40	-1.0	-53.31	345.00	4.31	-49.00
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(F)C=C3F)CCN2N=C1	REAL300017191634	0	33	-1.0	-51.00	301.46	4.11	-46.89
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(F)C=C3)CCN2N=C1	REAL300017191635	0	33	-1.0	-52.37	300.05	4.16	-48.21
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC(F)=C3)CCN2N=C1	REAL300017191636	0	33	-1.0	-52.75	299.56	4.15	-48.60
CC1=CC(C)=C(C)C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1C	REAL300017191637	0	45	-1.0	-54.29	350.97	6.53	-47.76
CC1=CC(C)=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C(C)=C1	REAL300017191638	0	42	-1.0	-52.35	336.56	6.06	-46.29
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191639	0	48	-1.0	-53.31	376.84	6.82	-46.49
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(Cl)C(Cl)=C3)CCN2N=C1	REAL300017191640	0	33	-1.0	-54.75	325.07	5.06	-49.69
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(F)C(F)=C3)CCN2N=C1	REAL300017191641	0	33	-1.0	-56.15	305.86	4.21	-51.94
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC(Cl)=CC=C3Cl)CCN2N=C1	REAL300017191642	0	33	-1.0	-52.67	315.31	4.82	-47.85
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC(C(F)(F)F)=C3)CCN2N=C1	REAL300017191643	0	36	-1.0	-52.51	332.22	5.10	-47.41
CC1=CC=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191644	0	36	-1.0	-55.05	314.57	4.75	-50.30
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC=C3C(F)(F)F)CCN2N=C1	REAL300017191645	0	36	-1.0	-59.35	321.56	5.58	-53.77
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC=C3F)CCN2N=C1	REAL300017191646	0	33	-1.0	-54.26	295.03	4.03	-50.23
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC(Cl)=C3)CCN2N=C1	REAL300017191647	0	33	-1.0	-52.60	309.88	4.61	-47.99
CC(=O)C1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191648	0	38	-1.0	-53.12	334.12	4.48	-48.64
CC1=CC=C(C)C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191649	0	39	-1.0	-56.25	321.84	5.15	-51.10
CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1C	REAL300017191650	0	39	-1.0	-55.37	331.57	5.29	-50.08
N#CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1F	REAL300017191651	0	34	-1.0	-53.18	319.86	4.52	-48.66
O=C([O-])C1=C2CN(S(=O)(=O)CCC3CCOCC3)CCN2N=C1	REAL300017191652	0	43	-1.0	-54.85	350.86	3.38	-51.47
CC1=CC(C)=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)S1	REAL300017191653	0	36	-1.0	-55.29	325.79	4.59	-50.70
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C4C(=O)CCCC4=C3)CCN2N=C1	REAL300017191654	0	42	-1.0	-60.01	358.02	5.70	-54.31
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(Cl)C4=NON=C43)CCN2N=C1	REAL300017191655	0	34	-1.0	-50.86	325.94	3.39	-47.47
O=C([O-])C1=C2CN(S(=O)(=O)CC3=CC=C(C(F)F)C=C3)CCN2N=C1	REAL300017191656	0	39	-1.0	-55.30	349.63	5.68	-49.62
CN1C=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C(C(F)(F)F)=N1	REAL300017191657	0	36	-1.0	-53.25	321.88	2.52	-50.73
CC1=CC=CC(C)=C1CS(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191658	0	42	-1.0	-54.43	347.49	6.04	-48.39
COC(=O)C1=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C(F)C=C1C	REAL300017191659	0	42	-1.0	-54.07	365.76	5.22	-48.85
O=C([O-])C1=C2CN(S(=O)(=O)C3=C(F)C=CS3)CCN2N=C1	REAL300017191660	0	30	-1.0	-58.33	289.80	3.22	-55.11
O=C([O-])C1=C2CN(S(=O)(=O)CCC3CCOC3)CCN2N=C1	REAL300017191661	0	40	-1.0	-53.87	332.95	2.58	-51.29
COC(CS(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1)C1=CC=CC=C1	REAL300017191662	0	43	-1.0	-53.23	369.09	5.13	-48.10
O=C([O-])C1=C2CN(S(=O)(=O)CC3CCCCC3(F)F)CCN2N=C1	REAL300017191663	0	42	-1.0	-55.68	346.20	5.28	-50.40
O=C([O-])C1=C2CN(S(=O)(=O)CCOCC3=CC=CC=C3)CCN2N=C1	REAL300017191664	0	43	-1.0	-55.03	372.96	4.86	-50.17
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC4=C(Cl)C=CN=C34)CCN2N=C1	REAL300017191665	0	38	-1.0	-56.72	343.44	5.48	-51.24
CCOC(=O)C1=CC=C(CS(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191666	0	45	-1.0	-57.79	394.11	6.39	-51.40
O=C([O-])C1=C2CN(S(=O)(=O)CC3CC(F)(F)C3)CCN2N=C1	REAL300017191667	0	36	-1.0	-54.56	318.99	4.04	-50.52
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(C4CC4)C=C3)CCN2N=C1	REAL300017191668	0	40	-1.0	-53.89	342.88	6.21	-47.68
COC1=CC=C2C=C(S(=O)(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)CCC2=C1	REAL300017191669	0	45	-1.0	-54.35	376.65	5.75	-48.60
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(OC4CC4)C=C3)CCN2N=C1	REAL300017191670	0	41	-1.0	-55.43	354.15	5.05	-50.38
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(F)C(Cl)=C3)CCN2N=C1	REAL300017191671	0	33	-1.0	-55.21	315.74	4.66	-50.55
CC(=O)C1=CC=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191672	0	38	-1.0	-58.14	335.92	4.57	-53.57
CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C(C)=C1	REAL300017191673	0	39	-1.0	-55.98	321.89	5.14	-50.84
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC(Cl)=C3Cl)CCN2N=C1	REAL300017191674	0	33	-1.0	-51.62	313.77	4.75	-46.87
COC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1[N+](=O)[O-]	REAL300017191675	0	39	-1.0	-65.53	348.66	4.83	-60.70
CC(C)(C)C1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191676	0	45	-1.0	-53.75	369.85	6.40	-47.35
CC(C)C1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191677	0	42	-1.0	-53.71	353.89	6.01	-47.70
CCC(C)C1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191678	0	45	-1.0	-53.71	372.33	6.68	-47.03
O=C([O-])C1=C2CN(S(=O)(=O)C3=C(Cl)C=CC=C3Cl)CCN2N=C1	REAL300017191679	0	33	-1.0	-53.43	312.80	5.27	-48.16
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(Cl)S3)CCN2N=C1	REAL300017191680	0	30	-1.0	-51.03	302.15	3.71	-47.32
CCCC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191681	0	42	-1.0	-53.60	358.04	6.31	-47.29
COC1=CC=CC=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191682	0	37	-1.0	-57.08	317.15	3.93	-53.15
COC1=CC=C(NC(C)=O)C=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191683	0	44	-1.0	-69.12	373.43	2.80	-66.32
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(F)C(F)=C3F)CCN2N=C1	REAL300017191684	0	33	-1.0	-50.24	307.60	4.16	-46.08
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC(Cl)=CC(Cl)=C3)CCN2N=C1	REAL300017191685	0	33	-1.0	-51.02	327.08	5.11	-45.91
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC=C3Cl)CCN2N=C1	REAL300017191686	0	33	-1.0	-53.50	298.56	4.29	-49.21
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC(Br)=C3)CCN2N=C1	REAL300017191687	0	33	-1.0	-52.47	314.45	4.71	-47.76
O=C([O-])C1=C2CN(S(=O)(=O)C3=C(F)C=CC=C3F)CCN2N=C1	REAL300017191688	0	33	-1.0	-56.61	302.16	4.37	-52.24
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(Cl)N=C3)CCN2N=C1	REAL300017191689	0	32	-1.0	-55.76	305.01	2.73	-53.03
N#CC1=CC=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191690	0	34	-1.0	-54.49	313.99	4.48	-50.01
N#CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191691	0	34	-1.0	-53.95	314.47	4.47	-49.48
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(Cl)C=C3F)CCN2N=C1	REAL300017191692	0	33	-1.0	-50.89	311.79	4.56	-46.33
N#CC1=CC=CC=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191693	0	34	-1.0	-54.31	302.27	4.09	-50.22
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC=C3Br)CCN2N=C1	REAL300017191694	0	33	-1.0	-57.57	302.57	4.42	-53.15
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(OC(F)(F)F)C=C3)CCN2N=C1	REAL300017191695	0	37	-1.0	-53.33	339.64	3.87	-49.46
CC1=C(C)C(C)=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C(C)=C1C	REAL300017191696	0	48	-1.0	-54.54	362.87	6.98	-47.56
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C4OCCCOC4=C3)CCN2N=C1	REAL300017191697	0	42	-1.0	-54.90	355.97	4.05	-50.85
CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1[N+](=O)[O-]	REAL300017191698	0	38	-1.0	-52.96	337.36	5.28	-47.68
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(Br)S3)CCN2N=C1	REAL300017191699	0	30	-1.0	-51.00	306.78	3.82	-47.18
CC1=CC(C(C)(C)C)=CC(C)=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191700	0	51	-1.0	-52.55	388.32	7.66	-44.89
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(C4CCCCC4)C=C3)CCN2N=C1	REAL300017191701	0	49	-1.0	-53.69	395.52	7.90	-45.79
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(C(F)(F)F)C=C3)CCN2N=C1	REAL300017191702	0	36	-1.0	-52.29	332.39	5.09	-47.20
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C4CCCCC4=C3)CCN2N=C1	REAL300017191703	0	43	-1.0	-54.99	355.88	6.58	-48.41
COC1=CC=C(OC)C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191704	0	41	-1.0	-59.80	346.62	3.25	-56.55
COC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1OC	REAL300017191705	0	41	-1.0	-57.48	351.89	3.29	-54.19
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C4CCCC4=C3)CCN2N=C1	REAL300017191706	0	40	-1.0	-55.08	338.70	6.00	-49.08
CC1=NOC(C)=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191707	0	35	-1.0	-51.00	306.22	3.05	-47.95
COC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C(OC)=C1	REAL300017191708	0	41	-1.0	-56.10	346.57	3.24	-52.86
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC4=CC=CC=C4CC3)CCN2N=C1	REAL300017191709	0	41	-1.0	-54.43	347.12	6.46	-47.97
CCC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191710	0	39	-1.0	-53.71	336.55	5.52	-48.19
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC(F)=CC=C3F)CCN2N=C1	REAL300017191711	0	33	-1.0	-54.10	301.45	4.11	-49.99
COC1=CC=C(C)C=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191712	0	40	-1.0	-57.32	338.58	4.62	-52.70
COC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1NC(C)=O	REAL300017191713	0	44	-1.0	-67.50	377.25	2.41	-65.09
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C4NC(=O)CCC4=C3)CCN2N=C1	REAL300017191714	0	41	-1.0	-57.16	352.99	3.28	-53.88
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C4NC(=O)NC4=C3)CCN2N=C1	REAL300017191715	0	37	-1.0	-56.79	328.89	0.90	-55.89
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C4NC(=O)CC4=C3)CCN2N=C1	REAL300017191716	0	38	-1.0	-57.04	335.17	2.54	-54.50
CCOC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1OCC	REAL300017191717	0	47	-1.0	-57.25	395.60	5.13	-52.12
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(Cl)C=C3)CCN2N=C1	REAL300017191718	0	33	-1.0	-52.15	310.38	4.61	-47.54
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(Br)C=C3)CCN2N=C1	REAL300017191719	0	33	-1.0	-52.06	314.94	4.71	-47.35
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C([N+](=O)[O-])C=C3)CCN2N=C1	REAL300017191720	0	35	-1.0	-53.69	321.87	4.76	-48.93
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC4=CC=CC=C4C=C3)CCN2N=C1	REAL300017191721	0	39	-1.0	-56.32	339.09	6.38	-49.94
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC=C3)CCN2N=C1	REAL300017191722	0	33	-1.0	-53.90	293.62	4.08	-49.82
CC(=O)NC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191723	0	40	-1.0	-56.72	349.99	2.98	-53.74
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC([N+](=O)[O-])=C3)CCN2N=C1	REAL300017191724	0	35	-1.0	-53.27	321.37	4.76	-48.51
CC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191725	0	38	-1.0	-62.55	328.69	5.14	-57.41
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CS3)CCN2N=C1	REAL300017191726	0	30	-1.0	-53.68	285.08	3.10	-50.58
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC4=CC(F)=CC=C4O3)CCN2N=C1	REAL300017191727	0	36	-1.0	-52.93	329.36	4.56	-48.37
O=C([O-])C1=C2CN(S(=O)(=O)C3=C(Cl)C4=CC=CC=C4S3)CCN2N=C1	REAL300017191728	0	36	-1.0	-56.04	347.80	6.07	-49.97
CS(=O)(=O)C1=CC=CC(CS(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191729	0	42	-1.0	-60.49	378.15	2.32	-58.17
O=C([O-])C1=C2CN(S(=O)(=O)C3=C4OC=CC4=CC=C3)CCN2N=C1	REAL300017191730	0	36	-1.0	-56.91	320.02	4.41	-52.50
O=C([O-])C1=C2CN(S(=O)(=O)CCC3CCCC3)CCN2N=C1	REAL300017191731	0	42	-1.0	-53.30	343.23	5.18	-48.12
O=C([O-])C1=C2CN(S(=O)(=O)CCC3CCCCC3)CCN2N=C1	REAL300017191732	0	45	-1.0	-53.26	359.72	5.76	-47.50
O=C([O-])C1=C2CN(S(=O)(=O)C3=CNN=C3Cl)CCN2N=C1	REAL300017191733	0	30	-1.0	-52.79	287.40	0.75	-52.04
CC1=CC2=CC=C(S(=O)(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)C=C2C=C1	REAL300017191734	0	42	-1.0	-56.53	360.45	7.03	-49.50
O=C([O-])C1=C2CN(S(=O)(=O)C3=C(Cl)C=CS3)CCN2N=C1	REAL300017191735	0	30	-1.0	-55.70	297.91	3.71	-51.99
CC1=CSC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191736	0	33	-1.0	-53.52	306.76	3.75	-49.77
CC(C)C(=O)NC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191737	0	46	-1.0	-55.65	390.11	4.44	-51.21
O=C([O-])C1=C2CN(S(=O)(=O)CC3=C(F)C=CC=C3Cl)CCN2N=C1	REAL300017191738	0	36	-1.0	-56.98	336.30	5.27	-51.71
O=C([O-])C1=C2CN(S(=O)(=O)C3=C(F)C4=CC=CC=C4C=C3)CCN2N=C1	REAL300017191739	0	39	-1.0	-55.05	339.80	6.27	-48.78
CCC1=CC(CC)=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C(CC)=C1	REAL300017191740	0	51	-1.0	-51.07	384.91	7.86	-43.21
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C4CCOC4=C3)CCN2N=C1	REAL300017191741	0	38	-1.0	-54.95	328.96	3.94	-51.01
CC1=CC([N+](=O)[O-])=C(C)C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191742	0	41	-1.0	-52.54	345.76	5.69	-46.85
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C4OCCC(=O)C4=C3)CCN2N=C1	REAL300017191743	0	40	-1.0	-56.27	349.14	3.84	-52.43
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C4SC(Cl)=NC4=C3)CCN2N=C1	REAL300017191744	0	35	-1.0	-52.58	341.31	4.01	-48.57
COC1=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=CC=C1Cl	REAL300017191745	0	37	-1.0	-54.01	338.68	3.94	-50.07
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC4=C(C=C3F)NC(=O)O4)CCN2N=C1	REAL300017191746	0	36	-1.0	-56.46	326.65	1.54	-54.92
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC4=C3OC(F)(F)O4)CCN2N=C1	REAL300017191747	0	36	-1.0	-52.94	331.62	3.17	-49.77
CC1=CC=CC(Cl)=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191748	0	36	-1.0	-52.74	314.56	5.33	-47.41
O=C([O-])C1=C2CN(S(=O)(=O)[C@@H]3C[C@H]3C3=CC=CC=C3)CCN2N=C1	REAL300017191749	0	40	-1.0	-52.20	344.37	6.22	-45.98
O=C([O-])C1=C2CN(S(=O)(=O)CCOCC3CCCC3)CCN2N=C1	REAL300017191750	0	46	-1.0	-53.29	379.13	4.56	-48.73
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC(F)=CC=C3OC(F)F)CCN2N=C1	REAL300017191751	0	37	-1.0	-57.06	333.30	4.27	-52.79
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC4=C3OCC4)CCN2N=C1	REAL300017191752	0	38	-1.0	-56.98	327.43	3.96	-53.02
COC(=O)CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1F	REAL300017191753	0	42	-1.0	-57.44	375.53	5.57	-51.87
CC1=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C2=CC=CC(C)=C2S1	REAL300017191754	0	42	-1.0	-57.53	360.97	7.02	-50.51
CC1=CC(F)=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C(F)=C1	REAL300017191755	0	36	-1.0	-55.79	323.56	5.05	-50.74
O=C([O-])C1=C2CN(S(=O)(=O)CCOCC3CC3)CCN2N=C1	REAL300017191756	0	40	-1.0	-53.56	344.73	3.40	-50.16
N#CC1=CC=C(CS(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191757	0	37	-1.0	-56.00	338.29	5.20	-50.80
CN(C)C(=O)C1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191758	0	43	-1.0	-53.63	365.77	3.95	-49.68
COC1=CC=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191759	0	37	-1.0	-54.76	322.65	3.38	-51.38
O=C([O-])C1=C2CN(S(=O)(=O)CC3=CC=CC(Cl)=C3)CCN2N=C1	REAL300017191760	0	36	-1.0	-53.32	334.17	5.33	-47.99
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC(Cl)=CC=C3F)CCN2N=C1	REAL300017191761	0	33	-1.0	-53.46	311.78	4.56	-48.90
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC(C(=O)NC4CC4)=CC=C3)CCN2N=C1	REAL300017191762	0	44	-1.0	-58.44	381.21	4.06	-54.38
COC1=CC=C(F)C=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191763	0	37	-1.0	-57.80	323.49	3.99	-53.81
CCC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1[N+](=O)[O-]	REAL300017191764	0	41	-1.0	-63.64	355.70	5.92	-57.72
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC4=CN=CC=C43)CCN2N=C1	REAL300017191765	0	38	-1.0	-61.39	324.13	4.31	-57.08
CC(=O)NC1=NC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)S1	REAL300017191766	0	36	-1.0	-64.44	338.09	1.59	-62.85
CC(=O)[N-]C1=NC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)S1	REAL300017191766	1	35	-2.0	-98.74	334.79	0.46	-98.28
COC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=N1	REAL300017191767	0	36	-1.0	-52.37	320.79	0.77	-51.60
CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)O1	REAL300017191768	0	33	-1.0	-53.93	297.74	2.91	-51.02
CC1=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C(C(=O)[O-])S1	REAL300017191769	0	35	-2.0	-117.05	322.67	4.22	-112.83
CC1C(=O)NC2=CC=C(S(=O)(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)C=C21	REAL300017191770	0	41	-1.0	-56.27	356.11	3.13	-53.14
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C4OCC(=O)NC4=C3)CCN2N=C1	REAL300017191771	0	39	-1.0	-59.06	343.88	1.31	-57.75
CC(C)CCC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191772	0	48	-1.0	-53.53	397.11	7.60	-45.93
CC(=O)N1CCC2=CC(S(=O)(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)=CC=C21	REAL300017191773	0	44	-1.0	-66.32	372.40	5.14	-61.18
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C4OCCC4=C3)CCN2N=C1	REAL300017191774	0	38	-1.0	-55.44	329.07	3.94	-51.50
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(N4CCCC4=O)C=C3)CCN2N=C1	REAL300017191775	0	44	-1.0	-65.99	370.98	5.20	-60.79
CN1C(=O)CC2=CC(S(=O)(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)=CC=C21	REAL300017191776	0	41	-1.0	-56.93	356.45	4.55	-52.38
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C4OC(=O)C=CC4=C3)CCN2N=C1	REAL300017191777	0	38	-1.0	-55.10	341.44	5.57	-49.53
CN1C(=O)OC2=CC(S(=O)(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)=CC=C21	REAL300017191778	0	39	-1.0	-55.84	347.26	4.04	-51.80
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC4=CC=C(Cl)N=C4C=C3)CCN2N=C1	REAL300017191779	0	38	-1.0	-53.94	350.97	4.92	-49.02
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC(OC(F)(F)F)=C3)CCN2N=C1	REAL300017191780	0	37	-1.0	-51.88	339.14	3.88	-48.00
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC(F)=CC(F)=C3)CCN2N=C1	REAL300017191781	0	33	-1.0	-51.59	306.43	4.21	-47.38
CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)S1	REAL300017191782	0	33	-1.0	-53.63	306.96	3.89	-49.74
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C([N+](=O)[O-])C=C3Cl)CCN2N=C1	REAL300017191783	0	35	-1.0	-50.07	326.74	4.95	-45.12
CC(=O)NCC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)S1	REAL300017191784	0	40	-1.0	-56.97	367.45	2.26	-54.71
CC(=O)NC1=CC=C(C)C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191785	0	43	-1.0	-59.84	356.79	3.36	-56.48
O=C([O-])C1=C2CN(S(=O)(=O)C3=C(Cl)SC(Cl)=C3)CCN2N=C1	REAL300017191786	0	30	-1.0	-50.49	309.48	3.98	-46.51
COC(=O)C1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191787	0	39	-1.0	-53.61	348.42	4.75	-48.86
CNC(=O)C1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191788	0	40	-1.0	-54.75	350.09	2.37	-52.38
NC(=O)C1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191789	0	37	-1.0	-54.68	328.15	0.87	-53.81
CCN(CC)S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191790	0	37	-1.0	-54.88	311.06	3.00	-51.88
COC(=O)C1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)S1	REAL300017191791	0	36	-1.0	-54.19	341.05	3.85	-50.34
O=C([O-])C1=C2CN(S(=O)(=O)N3CCCCCC3)CCN2N=C1	REAL300017191792	0	41	-1.0	-54.51	326.09	4.19	-50.32
CCOC(=O)C1=CNN=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191793	0	39	-1.0	-64.59	347.26	2.57	-62.02
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C4NC(=O)C(=O)NC4=C3)CCN2N=C1	REAL300017191794	0	39	-1.0	-62.38	349.69	1.08	-61.30
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CN=C3Cl)CCN2N=C1	REAL300017191795	0	32	-1.0	-52.90	293.70	2.43	-50.47
CC1=CC2=CC=CC(S(=O)(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)=C2N=C1	REAL300017191796	0	41	-1.0	-59.09	350.25	5.70	-53.39
COC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C([N+](=O)[O-])=C1	REAL300017191797	0	39	-1.0	-64.44	343.15	5.20	-59.24
COC1=CC(Cl)=CC=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191798	0	37	-1.0	-54.15	333.86	4.47	-49.68
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC=C3OC(F)(F)F)CCN2N=C1	REAL300017191799	0	37	-1.0	-53.03	333.64	4.41	-48.62
NS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191800	0	38	-1.0	-59.75	347.40	-0.96	-60.71
O=C([O-])C1=C2CN(S(=O)(=O)CC3=CC=C([N+](=O)[O-])C=C3)CCN2N=C1	REAL300017191801	0	38	-1.0	-56.28	345.66	5.48	-50.80
O=C([O-])C1=C2CN(S(=O)(=O)N3CCOCC3)CCN2N=C1	REAL300017191802	0	36	-1.0	-51.99	300.38	0.74	-51.25
O=C([O-])C1=C2CN(S(=O)(=O)CC3=CC=C(F)C=C3)CCN2N=C1	REAL300017191803	0	36	-1.0	-54.32	323.85	4.88	-49.44
CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C(Cl)=C1	REAL300017191804	0	36	-1.0	-53.00	320.00	4.96	-48.04
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C4NC(=O)NC(=O)C4=C3)CCN2N=C1	REAL300017191805	0	39	-1.0	-65.63	348.65	0.48	-65.15
O=C([O-])C1=C2CN(S(=O)(=O)C3=C(Cl)N=C4SC=CN43)CCN2N=C1	REAL300017191806	0	33	-1.0	-52.53	325.21	4.20	-48.33
CS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191807	0	39	-1.0	-62.22	354.35	1.61	-60.61
CN1C(=O)C2=CC=C(S(=O)(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)C=C2C1=O	REAL300017191808	0	40	-1.0	-54.11	358.77	3.35	-50.76
O=C([O-])C1=C2CN(S(=O)(=O)N3CCCCC3)CCN2N=C1	REAL300017191809	0	38	-1.0	-51.82	311.79	3.29	-48.53
O=C([O-])C1=C2CN(S(=O)(=O)N3CCCC3)CCN2N=C1	REAL300017191810	0	35	-1.0	-52.40	297.58	2.40	-50.00
CC1=CC(F)=CC=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191811	0	36	-1.0	-53.98	306.87	4.54	-49.44
O=C([O-])C1=C2CN(S(=O)(=O)N3CCC4=CC=CC=C4C3)CCN2N=C1	REAL300017191812	0	42	-1.0	-54.59	349.87	5.40	-49.19
CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C2=CC=CN=C12	REAL300017191813	0	41	-1.0	-56.40	344.14	5.02	-51.38
CC1=CC([N+](=O)[O-])=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1C	REAL300017191814	0	41	-1.0	-65.18	352.72	7.17	-58.01
CCOC(=O)C1CCCN(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C1	REAL300017191815	0	47	-1.0	-54.30	387.67	4.79	-49.51
CC1CCN(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)CC1	REAL300017191816	0	41	-1.0	-53.52	332.61	3.89	-49.63
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(F)C=C3Cl)CCN2N=C1	REAL300017191817	0	33	-1.0	-50.24	304.98	4.36	-45.88
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC(Cl)=CC=C3[N+](=O)[O-])CCN2N=C1	REAL300017191818	0	35	-1.0	-61.74	330.48	6.43	-55.31
N#CC1=CC=C(Cl)C=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191819	0	34	-1.0	-52.71	318.96	4.60	-48.11
O=C([O-])C1=C2CN(S(=O)(=O)C3=CNC(C(=O)N4CCCC4)=C3)CCN2N=C1	REAL300017191820	0	45	-1.0	-70.20	379.08	3.44	-66.76
CS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191821	0	39	-1.0	-61.88	353.86	1.61	-60.27
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC=C3C3=CC=CC=C3)CCN2N=C1	REAL300017191822	0	43	-1.0	-59.01	365.42	8.04	-50.97
CC1CC(C)CN(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C1	REAL300017191823	0	44	-1.0	-52.37	350.08	4.31	-48.06
CCOC(=O)C1=CC=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191824	0	42	-1.0	-54.88	369.80	5.67	-49.21
O=C([O-])C1=C2CN(S(=O)(=O)C3=C(F)C(F)=C(F)C(F)=C3F)CCN2N=C1	REAL300017191825	0	33	-1.0	-50.50	320.38	4.56	-45.94
CS(=O)(=O)CCCS(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191826	0	38	-1.0	-64.70	342.66	0.11	-64.59
COC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C(C)=C1C	REAL300017191827	0	43	-1.0	-55.98	345.96	4.42	-51.56
CC1(C)C(=O)NC2=CC=C(S(=O)(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)C=C21	REAL300017191828	0	44	-1.0	-55.91	376.44	3.60	-52.31
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC4=CC=CN=C4C=C3)CCN2N=C1	REAL300017191829	0	38	-1.0	-55.78	334.11	4.48	-51.30
COC1=CC(F)=CC(F)=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191830	0	37	-1.0	-53.38	330.80	4.54	-48.84
CC1=CC(C#N)=CC=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191831	0	37	-1.0	-55.16	321.39	4.88	-50.28
N#CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C(F)=C1	REAL300017191832	0	34	-1.0	-52.64	315.79	4.43	-48.21
COC(=O)C1=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=CC=C1OC	REAL300017191833	0	43	-1.0	-60.95	375.24	4.79	-56.16
COC(=O)C1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1C	REAL300017191834	0	42	-1.0	-54.42	363.96	5.28	-49.14
COC(=O)CCN(C)S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191835	0	40	-1.0	-52.82	348.39	2.91	-49.91
CS(=O)(=O)N1CCN(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)CC1	REAL300017191836	0	43	-1.0	-58.16	366.64	-0.25	-58.41
CN(C1CCOCC1)S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191837	0	42	-1.0	-52.21	341.47	2.13	-50.08
O=C([O-])C1=C2CN(S(=O)(=O)N3CC4CCC3C4)CCN2N=C1	REAL300017191838	0	39	-1.0	-52.76	321.32	3.63	-49.13
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(N4CCOC4=O)C=C3)CCN2N=C1	REAL300017191839	0	42	-1.0	-57.47	362.32	4.15	-53.32
CC1=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=NN1C1=CC=CC=N1	REAL300017191840	0	42	-1.0	-60.17	360.47	5.30	-54.87
CCN1N=C(C)C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1C	REAL300017191841	0	42	-1.0	-53.78	350.98	3.98	-49.80
CC(C)N1C=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=N1	REAL300017191842	0	39	-1.0	-58.49	337.92	3.19	-55.30
CC(C)CN1C=NC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191843	0	42	-1.0	-64.12	357.68	5.36	-58.76
CC(C)N1C=NC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191844	0	39	-1.0	-57.15	338.74	4.48	-52.67
CC(C)C1=NC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=CN1	REAL300017191845	0	39	-1.0	-65.05	336.95	2.54	-62.51
CC(C)(C)C1=CC=CC=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191846	0	45	-1.0	-55.79	349.30	7.04	-48.75
CN1N=NN=C1C1=CC=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191847	0	41	-1.0	-71.46	359.60	3.50	-67.96
CC1=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C(N)=NO1	REAL300017191848	0	34	-1.0	-55.00	299.61	1.48	-53.52
O=C([O-])C1=C2CN(S(=O)(=O)CCCOCC3=CC=CC=C3)CCN2N=C1	REAL300017191849	0	46	-1.0	-56.01	394.46	5.65	-50.36
O=C([O-])C1=C2CN(S(=O)(=O)C3=CNC4=CC=CC(F)=C34)CCN2N=C1	REAL300017191850	0	37	-1.0	-67.85	325.71	3.94	-63.91
O=C([O-])C1=C2CN(S(=O)(=O)C3=C4N=CSC4=CC=C3)CCN2N=C1	REAL300017191851	0	35	-1.0	-57.33	321.95	3.69	-53.64
CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=N1	REAL300017191852	0	35	-1.0	-52.22	310.21	2.91	-49.31
O=C([O-])C1=C2CN(S(=O)(=O)C3=C(Cl)C=CC(F)=C3F)CCN2N=C1	REAL300017191853	0	33	-1.0	-53.42	315.48	4.96	-48.46
CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C(Cl)=N1	REAL300017191854	0	35	-1.0	-52.63	315.31	3.04	-49.59
N#CC1=CC(F)=CC=C1CS(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191855	0	37	-1.0	-64.49	342.23	5.12	-59.37
O=C([O-])C1=C2CN(S(=O)(=O)C3=CN=C(Cl)C(F)=C3)CCN2N=C1	REAL300017191856	0	32	-1.0	-52.44	310.92	2.78	-49.66
COC1=NC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1Cl	REAL300017191857	0	36	-1.0	-54.19	336.40	1.32	-52.87
CC(C)(C)CS(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191858	0	38	-1.0	-52.61	308.90	3.99	-48.62
CC1=CC(C)=CC(CS(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191859	0	42	-1.0	-55.23	360.26	6.14	-49.09
COCC1=CC=C(OC)C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191860	0	44	-1.0	-58.48	372.23	3.66	-54.82
CNC(=O)C1=CC=C(CS(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191861	0	43	-1.0	-62.30	373.91	3.08	-59.22
CC1=CC(F)=CC=C1CS(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191862	0	39	-1.0	-54.21	339.52	5.46	-48.75
O=C([O-])C1=C2CN(S(=O)(=O)C3=C(Cl)C=C(F)C=C3Cl)CCN2N=C1	REAL300017191863	0	33	-1.0	-49.58	319.19	5.36	-44.22
CC1CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)CCO1	REAL300017191864	0	40	-1.0	-57.22	320.81	2.49	-54.73
CC(COC1CCCC1)CS(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191865	0	49	-1.0	-53.03	394.50	5.46	-47.57
CCOCC(C)CS(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191866	0	42	-1.0	-53.28	349.55	3.39	-49.89
CC(CC#N)N(C)S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191867	0	38	-1.0	-60.64	323.93	3.05	-57.59
COCCN(CCC#N)S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191868	0	42	-1.0	-58.24	361.01	2.57	-55.67
O=C([O-])C1=C2CN(S(=O)(=O)C3=C(F)C(F)=CC(F)=C3F)CCN2N=C1	REAL300017191869	0	33	-1.0	-54.12	314.25	4.50	-49.62
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC4=CC=CC=C4N=C3)CCN2N=C1	REAL300017191870	0	38	-1.0	-59.58	334.35	4.46	-55.12
O=C([O-])C1=C2CN(S(=O)(=O)CC3=CC=CC(F)=C3F)CCN2N=C1	REAL300017191871	0	36	-1.0	-62.79	329.05	4.91	-57.88
COC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191872	0	49	-1.0	-57.48	393.35	6.26	-51.22
CCN(CC(C)C#N)S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191873	0	41	-1.0	-58.79	343.73	3.70	-55.09
CC(C#N)CN(C)S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191874	0	38	-1.0	-60.17	329.76	3.23	-56.94
O=C([O-])C1=C2CN(S(=O)(=O)CCC3=CC=CS3)CCN2N=C1	REAL300017191875	0	36	-1.0	-54.65	329.17	4.68	-49.97
CCC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191876	0	41	-1.0	-62.99	361.51	5.57	-57.42
CC1=CC=C(CS(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1C	REAL300017191877	0	42	-1.0	-55.50	355.86	6.02	-49.48
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C4OC(F)(F)OC4=C3)CCN2N=C1	REAL300017191878	0	36	-1.0	-49.73	333.20	3.18	-46.55
CC1=C(C(=O)N(C)C)OC=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191879	0	43	-1.0	-62.19	361.62	2.86	-59.33
O=C([O-])C1=C2CN(S(=O)(=O)CCC3=CC=C4OCCC4=C3)CCN2N=C1	REAL300017191880	0	44	-1.0	-56.60	374.83	5.44	-51.16
N#CCC1(CS(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)CC1	REAL300017191881	0	37	-1.0	-58.01	323.68	4.11	-53.90
O=C([O-])C1=C2CN(S(=O)(=O)C3=CN=C4ON=C(C5CC5)C4=C3)CCN2N=C1	REAL300017191882	0	41	-1.0	-54.15	364.29	2.65	-51.50
O=C([O-])C1=C2CN(S(=O)(=O)C3=C(Cl)C=C4CCC(=O)C4=C3)CCN2N=C1	REAL300017191883	0	39	-1.0	-61.68	346.61	5.28	-56.40
CN1N=NC=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191884	0	32	-1.0	-51.80	287.17	0.50	-51.30
CC1=CC=C(CS(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C(F)=C1	REAL300017191885	0	39	-1.0	-53.59	344.17	5.51	-48.08
CC(C(=O)N(C)C)S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191886	0	39	-1.0	-60.85	325.00	2.26	-58.59
O=C([O-])C1=C2CN(S(=O)(=O)CCC3CC4=CC=CC=C4C3)CCN2N=C1	REAL300017191887	0	46	-1.0	-56.92	380.98	7.33	-49.59
CC(C)(C)C1=CC(CS(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=NO1	REAL300017191888	0	44	-1.0	-59.77	375.56	4.82	-54.95
O=C([O-])C1=C2CN(S(=O)(=O)CCC3CCC3)CCN2N=C1	REAL300017191889	0	39	-1.0	-52.87	327.22	4.65	-48.22
CC(C)(C)CCCS(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191890	0	44	-1.0	-52.87	355.76	5.03	-47.84
O=C([O-])C1=C2CN(S(=O)(=O)CC3CCCS(=O)(=O)C3)CCN2N=C1	REAL300017191891	0	42	-1.0	-59.11	354.82	1.26	-57.85
CCCC1=CC=C(Cl)C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191892	0	42	-1.0	-53.22	362.98	6.51	-46.71
CC1=C(CCS(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)SC=N1	REAL300017191893	0	38	-1.0	-55.07	342.46	3.31	-51.76
COCC1(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)CC1	REAL300017191894	0	37	-1.0	-55.53	316.07	3.27	-52.26
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC4=CC=CC=C43)CCN2N=C1	REAL300017191895	0	39	-1.0	-59.21	329.01	6.10	-53.11
O=C([O-])C1=C2CN(S(=O)(=O)CC3=CC=CC=C3[N+](=O)[O-])CCN2N=C1	REAL300017191896	0	38	-1.0	-55.84	335.50	5.85	-49.99
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(C4=CC=CC=C4)C=C3)CCN2N=C1	REAL300017191897	0	43	-1.0	-55.36	367.84	7.50	-47.86
CC1=CC=C(F)C=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191898	0	36	-1.0	-57.47	306.83	4.55	-52.92
CCC(C)(C)C1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191899	0	48	-1.0	-53.46	384.10	6.88	-46.58
CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1Cl	REAL300017191900	0	36	-1.0	-52.66	328.61	5.20	-47.46
CC(C)OC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191901	0	43	-1.0	-53.46	362.93	4.94	-48.52
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC(F)=C(F)C(F)=C3)CCN2N=C1	REAL300017191902	0	33	-1.0	-52.27	312.15	4.27	-48.00
CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C(F)=C1	REAL300017191903	0	36	-1.0	-53.72	316.47	4.72	-49.00
CC1=CC=CC=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191904	0	36	-1.0	-55.94	300.43	4.48	-51.46
CC1=NC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=CN1C	REAL300017191905	0	36	-1.0	-66.02	317.53	3.02	-63.00
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC(C(F)(F)F)=CC=C3F)CCN2N=C1	REAL300017191906	0	36	-1.0	-54.28	333.78	5.04	-49.24
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC(F)=C(F)C=C3F)CCN2N=C1	REAL300017191907	0	33	-1.0	-51.15	307.71	4.15	-47.00
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC4=NON=C43)CCN2N=C1	REAL300017191908	0	34	-1.0	-53.79	309.00	2.85	-50.94
CC1=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=CC=C1F	REAL300017191909	0	36	-1.0	-53.51	319.87	4.79	-48.72
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(F)C(C(F)(F)F)=C3)CCN2N=C1	REAL300017191910	0	36	-1.0	-56.63	337.47	5.15	-51.48
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC4=CC=CN=C43)CCN2N=C1	REAL300017191911	0	38	-1.0	-59.84	328.85	5.05	-54.79
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(F)C=C3C(F)(F)F)CCN2N=C1	REAL300017191912	0	36	-1.0	-55.26	327.69	5.62	-49.64
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CC(Cl)=C3F)CCN2N=C1	REAL300017191913	0	33	-1.0	-52.37	311.24	4.54	-47.83
COC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191914	0	39	-1.0	-53.99	345.31	4.59	-49.40
CC1=CC=C(F)C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191915	0	36	-1.0	-54.15	316.47	4.71	-49.44
COC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1F	REAL300017191916	0	37	-1.0	-59.09	328.87	3.46	-55.63
CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1F	REAL300017191917	0	36	-1.0	-52.66	319.87	4.79	-47.87
O=C([O-])C1=C2CN(S(=O)(=O)C3=C(F)C=C(F)C=C3F)CCN2N=C1	REAL300017191918	0	33	-1.0	-52.12	308.56	4.45	-47.67
CN1C=NC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191919	0	33	-1.0	-65.47	297.19	3.20	-62.27
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=CN=C3)CCN2N=C1	REAL300017191920	0	32	-1.0	-54.11	288.13	2.30	-51.81
CC(=O)NC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1Cl	REAL300017191921	0	40	-1.0	-57.19	363.31	3.61	-53.58
CC1CCCCN1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191922	0	41	-1.0	-52.78	320.21	3.83	-48.95
CC(C)N(C)S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191923	0	37	-1.0	-51.40	302.92	2.52	-48.88
CCCN(CCC)S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191924	0	43	-1.0	-50.74	348.67	4.34	-46.40
CN(CCC#N)S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191925	0	35	-1.0	-54.38	313.78	2.64	-51.74
N#CC1=CC=CC(CS(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191926	0	37	-1.0	-55.21	338.30	5.20	-50.01
O=C([O-])C1=C2CN(S(=O)(=O)CCC3=CC=CC=C3)CCN2N=C1	REAL300017191927	0	39	-1.0	-54.20	338.93	5.59	-48.61
CC1=CC=C(Cl)C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1Cl	REAL300017191928	0	36	-1.0	-55.27	333.37	5.93	-49.34
O=C([O-])C1=C2CN(S(=O)(=O)CC3=CC=C(Cl)C(Cl)=C3)CCN2N=C1	REAL300017191929	0	36	-1.0	-52.78	349.36	5.79	-46.99
COC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C2=CC=CC=C12	REAL300017191930	0	43	-1.0	-57.78	357.27	5.43	-52.35
CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1C(N)=O	REAL300017191931	0	40	-1.0	-55.61	343.75	1.54	-54.07
COC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1C(N)=O	REAL300017191932	0	41	-1.0	-59.36	354.97	1.46	-57.90
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191933	0	38	-1.0	-54.71	328.70	5.13	-49.58
CC(=O)NC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C(F)=C1	REAL300017191934	0	40	-1.0	-59.53	351.38	2.92	-56.61
CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191935	0	38	-1.0	-59.58	323.89	5.00	-54.58
CCOC(=O)C1CCN(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)CC1	REAL300017191936	0	47	-1.0	-59.14	388.23	4.83	-54.31
CN1C=NC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1Cl	REAL300017191937	0	33	-1.0	-58.04	311.64	3.60	-54.44
CC(=O)NCCC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191938	0	46	-1.0	-61.17	397.35	3.88	-57.29
CCCCN(C)S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191939	0	40	-1.0	-51.67	335.38	3.72	-47.95
CCC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191940	0	41	-1.0	-56.41	354.82	6.66	-49.75
CC(C)CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191941	0	45	-1.0	-53.60	374.86	6.77	-46.83
COCCC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191942	0	43	-1.0	-54.24	370.22	4.60	-49.64
COCCN(CCOC)S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191943	0	45	-1.0	-56.04	359.51	2.38	-53.66
CC1=CC=C(Cl)C=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191944	0	36	-1.0	-56.67	317.16	5.00	-51.67
O=C([O-])C1=C2CN(S(=O)(=O)C3=CN(C4=CC=CC=C4F)N=C3)CCN2N=C1	REAL300017191945	0	40	-1.0	-63.92	358.11	5.38	-58.54
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC4=NC=C(Cl)N=C4C=C3)CCN2N=C1	REAL300017191946	0	37	-1.0	-56.63	345.92	2.96	-53.67
COC(=O)C1=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=CN1	REAL300017191947	0	37	-1.0	-55.37	336.55	2.43	-52.94
N#CC1=CC(F)=CC=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191948	0	34	-1.0	-50.42	308.67	4.16	-46.26
N#CC1=CC(Cl)=CC=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191949	0	34	-1.0	-50.14	319.00	4.60	-45.54
CC1=C(F)C=CC=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191950	0	36	-1.0	-53.17	305.76	4.50	-48.67
COC(=O)CN1C=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=N1	REAL300017191951	0	39	-1.0	-67.08	352.50	2.87	-64.21
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C(Cl)C4=CC=CC=C43)CCN2N=C1	REAL300017191952	0	39	-1.0	-54.71	343.34	6.51	-48.20
CCC1=NC2=CC(S(=O)(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)=CC=C2O1	REAL300017191953	0	41	-1.0	-53.55	358.75	2.48	-51.07
COC(=O)C1=CC(F)=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191954	0	39	-1.0	-58.36	354.34	4.81	-53.55
CCOC(=O)C1=CC(F)=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191955	0	42	-1.0	-57.99	376.20	5.73	-52.26
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191956	0	48	-1.0	-57.92	383.68	5.09	-52.83
CC1=CC=C(CS(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1F	REAL300017191957	0	39	-1.0	-57.38	344.16	5.52	-51.86
COCCC(C)S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191958	0	39	-1.0	-53.85	323.37	2.28	-51.57
CCC(C)CS(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191959	0	38	-1.0	-52.52	312.99	3.97	-48.55
N#CCC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300017191960	0	37	-1.0	-59.08	335.90	5.26	-53.82
O=C([O-])C1=C2CN(S(=O)(=O)N3CCC4(CCCCC4)CC3)CCN2N=C1	REAL300017191961	0	51	-1.0	-51.80	380.70	5.75	-46.05
CC1=NC2=C(S(=O)(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)C=CC=C2C=C1	REAL300017191962	0	41	-1.0	-59.90	350.35	5.64	-54.26
O=C([O-])C1=C2CN(S(=O)(=O)CCC3=CC=CC=C3[N+](=O)[O-])CCN2N=C1	REAL300017191963	0	41	-1.0	-55.25	358.45	5.97	-49.28
CCN(CC1CC1)S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191964	0	41	-1.0	-52.24	338.19	4.35	-47.89
O=C([O-])C1=C2CN(S(=O)(=O)C3=CN(C4CCOCC4)N=C3)CCN2N=C1	REAL300017191965	0	44	-1.0	-57.89	370.28	2.64	-55.25
CCCN1C=NC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191966	0	39	-1.0	-57.21	340.63	4.85	-52.36
N#CC1=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=CS1	REAL300017191967	0	31	-1.0	-52.64	297.63	3.26	-49.38
O=C([O-])C1=C2CN(S(=O)(=O)CC3CCC(F)CC3)CCN2N=C1	REAL300017191968	0	42	-1.0	-53.31	342.74	5.29	-48.02
CC1=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=CC=C1Cl	REAL300017191969	0	36	-1.0	-53.36	328.62	5.18	-48.18
O=C([O-])C1=C2CN(S(=O)(=O)C3=CC=C4CCC(=O)C4=C3)CCN2N=C1	REAL300017191970	0	39	-1.0	-57.46	341.26	5.07	-52.39
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191971	0	42	-1.0	-58.55	370.06	5.32	-53.23
O=C([O-])C1=C2CN(S(=O)(=O)CC3=CC(F)=CC=C3Cl)CCN2N=C1	REAL300017191972	0	36	-1.0	-53.45	337.40	5.32	-48.13
CC1=CC(C(N)=O)=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191973	0	40	-1.0	-58.85	349.08	1.52	-57.33
CCC1CCN(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)CC1	REAL300017191974	0	44	-1.0	-53.44	350.77	4.53	-48.91
O=C([O-])C1=C2CN(S(=O)(=O)CCC3=CC=C(F)C=C3)CCN2N=C1	REAL300017191975	0	39	-1.0	-54.68	345.35	5.66	-49.02
O=C([O-])C1=C2CN(S(=O)(=O)CCC3=CC=CC=C3F)CCN2N=C1	REAL300017191976	0	39	-1.0	-53.06	344.39	5.62	-47.44
O=C([O-])C1=C2CN(S(=O)(=O)CCC3=CC=CC=C3Cl)CCN2N=C1	REAL300017191977	0	39	-1.0	-52.45	352.70	6.01	-46.44
COC1CCN(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)CC1	REAL300017191978	0	42	-1.0	-54.92	344.16	2.29	-52.63
CCC(C)OC1=CC=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300017191979	0	46	-1.0	-54.26	383.18	5.75	-48.51
CC(CC(F)(F)F)CS(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191980	0	38	-1.0	-53.96	328.95	4.30	-49.66
COC1=CC(F)=CC=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191981	0	37	-1.0	-54.15	323.52	4.01	-50.14
COC(=O)C1=C(C)C=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)O1	REAL300017191982	0	39	-1.0	-52.21	350.62	3.47	-48.74
CCC1=NC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=CN1CC1CC1	REAL300017191983	0	46	-1.0	-65.00	387.36	5.89	-59.11
CC(=O)N1CC2=CC=C(S(=O)(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)C=C2C1	REAL300017191984	0	44	-1.0	-65.50	378.14	4.65	-60.85
O=C([O-])C1=C2CN(S(=O)(=O)C3=CN=C(C4CC4)S3)CCN2N=C1	REAL300017191985	0	36	-1.0	-54.63	332.92	3.60	-51.03
CC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C(C)=C1[N+](=O)[O-]	REAL300017191986	0	41	-1.0	-53.51	349.00	6.05	-47.46
CN1N=CC(C2CC2)=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191987	0	40	-1.0	-52.64	338.69	4.03	-48.61
COC(CS(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1)C1=CC=C(F)C=C1	REAL300017191988	0	43	-1.0	-56.67	376.58	4.80	-51.87
COC(=O)NC1=CC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1C	REAL300017191989	0	44	-1.0	-56.38	377.85	3.18	-53.20
O=C([O-])C1=C2CN(S(=O)(=O)CC3(C(F)F)CCCC3)CCN2N=C1	REAL300017191990	0	42	-1.0	-57.25	342.40	5.29	-51.96
CCOC1(CS(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)CCOCC1	REAL300017191991	0	47	-1.0	-57.71	370.74	2.84	-54.87
CCOC(CS(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1)C1CC1	REAL300017191992	0	43	-1.0	-55.69	357.77	4.40	-51.29
CC1=NC=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)N1C	REAL300017191993	0	36	-1.0	-53.38	312.14	3.05	-50.33
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191994	0	36	-1.0	-53.02	335.94	2.65	-50.37
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191995	0	39	-1.0	-54.11	337.36	4.63	-49.48
O=C([O-])C1=C2CN(S(=O)(=O)C3=CN(C4CCOC4)N=C3)CCN2N=C1	REAL300017191996	0	41	-1.0	-57.65	352.63	1.90	-55.75
COC1=CC(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=CC=C1[N+](=O)[O-]	REAL300017191997	0	39	-1.0	-55.93	348.67	4.83	-51.10
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017191998	0	39	-1.0	-57.82	339.49	5.49	-52.33
COCCN1C=C(S(=O)(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=N1	REAL300017191999	0	40	-1.0	-52.71	353.37	1.70	-51.01
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300017192000	0	46	-1.0	-58.10	383.77	5.58	-52.52
COC[C@H](NS(=O)(=O)CC1=CC=C(C)C(F)=C1)C(=O)[O-]	REAL300017195092	0	35	-1.0	-44.34	314.17	2.76	-41.58
COC[C@H](NS(=O)(=O)C1=CC(Br)=C(C)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017195093	0	34	-1.0	-42.23	329.94	3.13	-39.10
COC[C@H](NS(=O)(=O)C1=CC(F)=C(F)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017195094	0	35	-1.0	-44.57	333.72	2.16	-42.41
COC[C@H](NS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2)C(=O)[O-]	REAL300017195095	0	41	-1.0	-47.42	350.57	2.85	-44.57
COC[C@H](NS(=O)(=O)N1CCC2(CCCCC2)CC1)C(=O)[O-]	REAL300017195096	0	47	-1.0	-45.15	355.22	3.10	-42.05
COC[C@H](NS(=O)(=O)C1=CC=CC2=CC=C(C)N=C21)C(=O)[O-]	REAL300017195097	0	37	-1.0	-53.18	312.52	3.01	-50.17
COC[C@H](NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195098	0	37	-1.0	-53.30	328.50	3.23	-50.07
COC[C@H](NS(=O)(=O)C1=CN(C2CCOCC2)N=C1)C(=O)[O-]	REAL300017195099	0	40	-1.0	-47.44	343.35	-0.06	-47.50
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H](COC)C(=O)[O-]	REAL300017195100	0	43	-1.0	-44.90	372.34	2.47	-42.43
COC[C@H](NS(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017195101	0	30	-1.0	-40.46	301.57	1.98	-38.48
COC[C@H]([N-]S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017195101	1	29	-2.0	-123.31	305.11	2.67	-120.64
COC[C@H](NS(=O)(=O)C1=CC=C(Cl)C(C)=C1)C(=O)[O-]	REAL300017195102	0	32	-1.0	-43.10	301.65	2.50	-40.60
COC[C@H](NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1)C(=O)[O-]	REAL300017195103	0	35	-1.0	-52.19	316.20	2.40	-49.79
COC[C@H](NS(=O)(=O)C1=CC=C(C2=NC(C)=CS2)C=C1)C(=O)[O-]	REAL300017195104	0	38	-1.0	-47.08	352.43	2.86	-44.22
COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017195105	0	35	-1.0	-50.91	329.58	2.18	-48.73
COC[C@H]([N-]S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017195105	1	34	-2.0	-138.50	336.10	2.83	-135.67
COC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1F)C(=O)[O-]	REAL300017195106	0	38	-1.0	-48.04	334.89	2.34	-45.70
COC[C@H](NS(=O)(=O)CC1=CC=CC(Br)=C1C)C(=O)[O-]	REAL300017195107	0	35	-1.0	-44.30	324.32	3.18	-41.12
COC[C@H](NS(=O)(=O)CC1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017195108	0	32	-1.0	-45.34	310.40	2.61	-42.73
COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1)C(=O)[O-]	REAL300017195109	0	29	-1.0	-41.38	305.89	2.57	-38.81
COC[C@H](NS(=O)(=O)C1=CC(C)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017195110	0	36	-1.0	-53.39	324.03	-1.15	-54.54
CCCCCCCCOC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1	REAL300017195111	0	54	-1.0	-45.42	446.53	6.32	-39.10
COC[C@H](NS(=O)(=O)C1=CC=C(C(C)(C)C(=O)OC)C=C1)C(=O)[O-]	REAL300017195112	0	44	-1.0	-47.91	376.07	3.74	-44.17
CCCOC1=CC=C(Br)C=C1S(=O)(=O)N[C@@H](COC)C(=O)[O-]	REAL300017195113	0	39	-1.0	-42.87	340.34	3.70	-39.17
COC[C@H](NS(=O)(=O)CCC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017195114	0	35	-1.0	-44.51	318.34	2.95	-41.56
COC[C@H](NS(=O)(=O)CCC1=CC=CC=C1F)C(=O)[O-]	REAL300017195115	0	35	-1.0	-47.96	316.46	2.91	-45.05
COC[C@H](NS(=O)(=O)CCC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017195116	0	35	-1.0	-46.48	323.56	3.25	-43.23
COC[C@H](NS(=O)(=O)C1=CC(Br)=C(F)C=C1OC)C(=O)[O-]	REAL300017195117	0	33	-1.0	-40.32	305.13	2.18	-38.14
COC[C@H](NS(=O)(=O)C1=CC2=C(C=C1OC)CCCNC2=O)C(=O)[O-]	REAL300017195118	0	44	-1.0	-49.09	354.24	0.58	-48.51
COC[C@H](NS(=O)(=O)C1=CC2=C(CCN(C(C)=O)C2)S1)C(=O)[O-]	REAL300017195119	0	40	-1.0	-48.81	358.43	1.88	-46.93
COC[C@H](NS(=O)(=O)C1=C(C)C2=CC(C#N)=CC=C2S1)C(=O)[O-]	REAL300017195120	0	36	-1.0	-45.64	340.77	4.02	-41.62
COC[C@H](NS(=O)(=O)C1=CC(C(N)=O)=C(Br)C=C1F)C(=O)[O-]	REAL300017195121	0	33	-1.0	-46.26	311.85	-1.52	-47.78
COC[C@H]([N-]S(=O)(=O)C1=CC(C(N)=O)=C(Br)C=C1F)C(=O)[O-]	REAL300017195121	1	32	-2.0	-127.52	317.21	-0.88	-128.40
COC[C@H](NS(=O)(=O)CC1=CC(F)=CC=C1Br)C(=O)[O-]	REAL300017195122	0	32	-1.0	-44.95	313.63	2.73	-42.22
CCC(C)OC1=CC=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195123	0	42	-1.0	-48.59	358.13	3.07	-45.52
COC[C@H](NS(=O)(=O)CC(C)CC(F)(F)F)C(=O)[O-]	REAL300017195124	0	34	-1.0	-41.52	301.87	1.58	-39.94
COC[C@H](NS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1)C(=O)[O-]	REAL300017195125	0	36	-1.0	-51.88	329.78	3.58	-48.30
COC[C@H](NS(=O)(=O)C1=CC(C2=NC(C)=CO2)=CC=C1C)C(=O)[O-]	REAL300017195126	0	41	-1.0	-48.80	358.02	1.21	-47.59
COC[C@H](NS(=O)(=O)C1=CC=C(F)C=C1OC)C(=O)[O-]	REAL300017195127	0	33	-1.0	-43.15	284.61	1.58	-41.57
COC[C@H](NS(=O)(=O)C1=CC(C)=C(C(=O)OC)O1)C(=O)[O-]	REAL300017195128	0	35	-1.0	-48.04	323.63	0.80	-47.24
COC[C@H]([N-]S(=O)(=O)C1=CC(C)=C(C(=O)OC)O1)C(=O)[O-]	REAL300017195128	1	34	-2.0	-124.21	323.49	0.41	-123.80
CCC1=NC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=CN1CC1CC1	REAL300017195129	0	42	-1.0	-56.89	358.17	4.12	-52.77
COC[C@H](NS(=O)(=O)C1=CC=C2CN(C(C)=O)CC2=C1)C(=O)[O-]	REAL300017195130	0	40	-1.0	-53.81	353.09	1.98	-51.83
COC[C@H](NS(=O)(=O)C1=CN=C(C2CC2)S1)C(=O)[O-]	REAL300017195131	0	32	-1.0	-45.78	305.94	0.93	-44.85
COC[C@H](NS(=O)(=O)C1=CN=C2NC=C(Br)C=C12)C(=O)[O-]	REAL300017195132	0	32	-1.0	-55.34	314.39	1.14	-54.20
CCCOC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1C(C)C	REAL300017195133	0	48	-1.0	-46.55	397.67	4.44	-42.11
COC[C@H](NS(=O)(=O)C1=CC=C(C)C([N+](=O)[O-])=C1C)C(=O)[O-]	REAL300017195134	0	37	-1.0	-47.06	325.76	3.73	-43.33
COC[C@H](NS(=O)(=O)C1=C(C2CC2)C=NN1C)C(=O)[O-]	REAL300017195135	0	36	-1.0	-45.75	312.60	1.25	-44.50
COC[C@H](NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1)C(=O)[O-]	REAL300017195136	0	42	-1.0	-47.32	369.08	3.75	-43.57
COC[C@H](NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1)C(=O)[O-]	REAL300017195137	0	43	-1.0	-49.42	385.59	4.77	-44.65
COC[C@H](NS(=O)(=O)CC(OC)C1=CC=C(F)C=C1)C(=O)[O-]	REAL300017195138	0	39	-1.0	-45.61	337.93	2.71	-42.90
COC[C@H](NS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2)C(=O)[O-]	REAL300017195139	0	41	-1.0	-49.39	352.34	2.85	-46.54
COC[C@H](NS(=O)(=O)C1=CC=C(NC(=O)OC)C(Cl)=C1)C(=O)[O-]	REAL300017195140	0	37	-1.0	-48.99	350.01	0.31	-48.68
COC[C@H](NS(=O)(=O)C1=CC=CC2=C(C(=O)OC)C=CC=C12)C(=O)[O-]	REAL300017195141	0	41	-1.0	-48.57	358.77	4.27	-44.30
COC[C@H](NS(=O)(=O)C1=CC=C(NC(=O)OC)C(C)=C1)C(=O)[O-]	REAL300017195142	0	40	-1.0	-51.68	352.83	0.51	-51.17
COC[C@H](NS(=O)(=O)CC1(C(F)F)CCCC1)C(=O)[O-]	REAL300017195143	0	38	-1.0	-42.70	315.90	2.57	-40.13
CCOC1(CS(=O)(=O)N[C@@H](COC)C(=O)[O-])CCOCC1	REAL300017195144	0	43	-1.0	-44.34	344.24	0.16	-44.18
COC[C@H](NS(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017195145	0	35	-1.0	-50.83	320.36	1.75	-49.08
COC[C@H]([N-]S(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017195145	1	34	-2.0	-137.68	325.78	2.39	-135.29
COC[C@H](NS(=O)(=O)C1=CC2=C(C=C1Cl)N(C(C)=O)CC2)C(=O)[O-]	REAL300017195146	0	40	-1.0	-62.16	362.13	3.11	-59.05
COC[C@H](NS(=O)(=O)C1=CC(C(F)(F)F)=NN1C)C(=O)[O-]	REAL300017195147	0	32	-1.0	-43.83	307.79	-0.01	-43.84
COC[C@H](NS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017195148	0	40	-1.0	-47.91	366.83	5.49	-42.42
COC[C@H](NS(=O)(=O)C1=CC(F)=C(Br)C=C1C)C(=O)[O-]	REAL300017195149	0	32	-1.0	-40.86	307.03	2.77	-38.09
COC[C@H](NS(=O)(=O)C1=CC=CC(C)=C1Br)C(=O)[O-]	REAL300017195150	0	32	-1.0	-45.91	301.76	2.71	-43.20
COC[C@H](NS(=O)(=O)C1=CC=CC(F)=C1C(=O)OC)C(=O)[O-]	REAL300017195151	0	35	-1.0	-48.72	322.31	2.92	-45.80
COC[C@H](NS(=O)(=O)C1=CN(C2CCOC2)N=C1)C(=O)[O-]	REAL300017195152	0	37	-1.0	-46.47	326.16	-0.83	-47.30
COC[C@H](NS(=O)(=O)C1=CC(Br)=CC(OC)=C1)C(=O)[O-]	REAL300017195153	0	33	-1.0	-44.98	316.99	1.32	-43.66
COC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(OC)=C1)C(=O)[O-]	REAL300017195154	0	35	-1.0	-44.39	321.73	2.14	-42.25
COC[C@H](NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C)C(=O)[O-]	REAL300017195155	0	35	-1.0	-42.48	319.15	3.26	-39.22
COCCN1C=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=N1	REAL300017195156	0	36	-1.0	-48.73	327.86	-0.96	-49.69
COC[C@H](NS(=O)(=O)C1=C(C)N(CC2CC2)N=C1C)C(=O)[O-]	REAL300017195157	0	42	-1.0	-49.08	356.27	2.86	-46.22
COC[C@H](NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1)C(=O)[O-]	REAL300017195158	0	36	-1.0	-50.90	332.47	1.96	-48.94
CCCCCCCCN1N=C(C)C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1C	REAL300017195159	0	56	-1.0	-49.19	455.32	6.00	-43.19
COC[C@H](NS(=O)(=O)C1=CC=C(NS(=O)(=O)C(C)C)C(F)=C1)C(=O)[O-]	REAL300017195160	0	43	-1.0	-48.60	378.93	-0.64	-49.24
COC[C@H](NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1)C(=O)[O-]	REAL300017195161	0	37	-1.0	-45.81	340.15	3.55	-42.26
COC[C@H](NS(=O)(=O)C1=CC=C(F)C(Br)=C1)C(=O)[O-]	REAL300017195162	0	29	-1.0	-42.90	295.10	2.08	-40.82
COC[C@H](NS(=O)(=O)CC1=CC=C(F)C=C1F)C(=O)[O-]	REAL300017195163	0	32	-1.0	-44.28	299.17	2.15	-42.13
COC[C@H](NS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1)C(=O)[O-]	REAL300017195164	0	36	-1.0	-58.98	332.47	-0.69	-59.67
CCN1C(=O)OC2=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=CC=C21	REAL300017195165	0	38	-1.0	-47.07	343.79	2.41	-44.66
COC[C@H](NS(=O)(=O)C1=CC=CC(Br)=C1C)C(=O)[O-]	REAL300017195166	0	32	-1.0	-43.72	299.06	2.80	-40.92
COCC1=CC=CC=C1S(=O)(=O)N[C@@H](COC)C(=O)[O-]	REAL300017195167	0	36	-1.0	-45.67	309.18	1.36	-44.31
COC[C@H](NS(=O)(=O)C1=CC=C(Br)C(OC)=C1)C(=O)[O-]	REAL300017195168	0	33	-1.0	-45.10	318.01	1.39	-43.71
COC[C@H](NS(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017195169	0	32	-1.0	-61.24	337.14	-1.52	-62.76
COC[C@H](NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1)C(=O)[O-]	REAL300017195170	0	32	-1.0	-50.52	312.06	0.48	-50.04
COC[C@H](NS(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1)C(=O)[O-]	REAL300017195171	0	40	-1.0	-48.90	345.54	2.67	-46.23
COC[C@H](NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1)C(=O)[O-]	REAL300017195172	0	37	-1.0	-50.49	347.05	-1.81	-52.30
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C(OC)=C1	REAL300017195173	0	44	-1.0	-48.23	376.86	-0.98	-49.21
COC[C@H](NS(=O)(=O)C1=CC=C(CCNC(=O)C(C)(C)C)S1)C(=O)[O-]	REAL300017195174	0	48	-1.0	-50.85	422.93	2.40	-48.45
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1F	REAL300017195175	0	43	-1.0	-48.62	389.78	-0.11	-48.73
COC[C@H](NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCCC1)C(=O)[O-]	REAL300017195176	0	44	-1.0	-51.38	363.48	2.22	-49.16
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1F	REAL300017195177	0	40	-1.0	-48.96	368.28	-0.90	-49.86
CCC(=O)NCC1=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=CC=C1OC	REAL300017195178	0	46	-1.0	-51.60	397.11	0.55	-51.05
CCC1=CC=C(CS(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1	REAL300017195179	0	38	-1.0	-45.22	330.33	3.49	-41.73
COC[C@H](NS(=O)(=O)C1=CC(OC)=CC=C1Br)C(=O)[O-]	REAL300017195180	0	33	-1.0	-46.66	314.55	1.43	-45.23
COC[C@H](NS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1)C(=O)[O-]	REAL300017195181	0	44	-1.0	-47.50	379.94	1.84	-45.66
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195182	0	38	-1.0	-55.72	350.03	-0.15	-55.87
COC[C@H](NS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1)C(=O)[O-]	REAL300017195183	0	31	-1.0	-43.75	314.47	1.30	-42.45
COC[C@H](NS(=O)(=O)C1=CC=C(Br)C(C(C)=O)=C1)C(=O)[O-]	REAL300017195184	0	34	-1.0	-44.02	324.64	2.46	-41.56
COC[C@H](NS(=O)(=O)C1=CC(C(C)=O)=CC=C1Cl)C(=O)[O-]	REAL300017195185	0	34	-1.0	-66.38	324.08	2.49	-63.89
COC[C@H](NS(=O)(=O)C1=CC(Br)=CC(C#N)=C1)C(=O)[O-]	REAL300017195186	0	30	-1.0	-40.89	309.98	2.45	-38.44
CCOC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1Br	REAL300017195187	0	36	-1.0	-45.55	337.96	2.29	-43.26
COC[C@H](NS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017195188	0	43	-1.0	-45.51	383.92	0.80	-44.71
COC[C@H](NS(=O)(=O)CC1=C(F)C=CC=C1F)C(=O)[O-]	REAL300017195189	0	32	-1.0	-51.79	301.05	2.15	-49.64
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195190	0	42	-1.0	-47.69	377.70	3.07	-44.62
COC[C@H](NS(=O)(=O)C1=C(Cl)C=C(F)C=C1Br)C(=O)[O-]	REAL300017195191	0	29	-1.0	-40.76	297.06	2.82	-37.94
COC[C@H]([N-]S(=O)(=O)C1=C(Cl)C=C(F)C=C1Br)C(=O)[O-]	REAL300017195191	1	28	-2.0	-118.34	299.63	2.56	-115.78
COC[C@H](NS(=O)(=O)C1=CC(C)=C(OC)C(C)=C1)C(=O)[O-]	REAL300017195192	0	39	-1.0	-47.87	341.44	2.32	-45.55
COC[C@H](NS(=O)(=O)C1=CC=C(OCCC(C)C)C=C1)C(=O)[O-]	REAL300017195193	0	45	-1.0	-46.49	380.02	3.74	-42.75
COC[C@H](NS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1)C(=O)[O-]	REAL300017195194	0	43	-1.0	-46.36	362.75	3.64	-42.72
COC[C@H](NS(=O)(=O)C1=CC=C(OCC(C)C)C=C1)C(=O)[O-]	REAL300017195195	0	42	-1.0	-45.61	359.14	3.11	-42.50
CCCOC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1	REAL300017195196	0	39	-1.0	-45.57	339.03	2.42	-43.15
COC[C@H](NS(=O)(=O)C1=CC=C(OC)C(Cl)=C1)C(=O)[O-]	REAL300017195197	0	33	-1.0	-47.05	313.64	1.27	-45.78
COC[C@H](NS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1)C(=O)[O-]	REAL300017195198	0	33	-1.0	-47.36	323.39	1.55	-45.81
COC[C@H](NS(=O)(=O)C1=CC=C(OC)C(C)=C1)C(=O)[O-]	REAL300017195199	0	36	-1.0	-47.66	317.66	1.46	-46.20
COC[C@H](NS(=O)(=O)C1=CC=C(OC(C)C)C(C)=C1)C(=O)[O-]	REAL300017195200	0	42	-1.0	-47.76	357.46	3.01	-44.75
COC[C@H](NS(=O)(=O)C1=CC=C(OC)C=C1C)C(=O)[O-]	REAL300017195201	0	36	-1.0	-45.89	310.15	1.56	-44.33
COCCOC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1	REAL300017195202	0	40	-1.0	-49.13	351.16	0.89	-48.24
COCCOC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1C	REAL300017195203	0	43	-1.0	-47.43	371.25	1.63	-45.80
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195204	0	40	-1.0	-52.34	358.61	1.10	-51.24
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1)C(=O)[O-]	REAL300017195205	0	44	-1.0	-48.83	370.87	0.83	-48.00
COC[C@H](NS(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1)C(=O)[O-]	REAL300017195206	0	39	-1.0	-55.69	340.64	1.24	-54.45
COC[C@H](NS(=O)(=O)C1=CC=C(C)C=C1Br)C(=O)[O-]	REAL300017195207	0	32	-1.0	-46.80	306.49	2.79	-44.01
COC[C@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl)C(=O)[O-]	REAL300017195208	0	35	-1.0	-63.12	342.10	-0.48	-63.60
COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017195209	0	35	-1.0	-47.86	328.17	3.42	-44.44
COC[C@H](NS(=O)(=O)C1=CC=C(C#N)C(Cl)=C1)C(=O)[O-]	REAL300017195210	0	30	-1.0	-41.40	302.39	2.20	-39.20
COC[C@H](NS(=O)(=O)C1=CC=C(Br)C=C1C)C(=O)[O-]	REAL300017195211	0	32	-1.0	-42.20	302.14	2.89	-39.31
COC[C@H](NS(=O)(=O)C1=C([N+](=O)[O-])C=CC(C)=C1C)C(=O)[O-]	REAL300017195212	0	37	-1.0	-50.82	315.01	4.27	-46.55
COC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1Cl)C(=O)[O-]	REAL300017195213	0	35	-1.0	-60.84	336.11	2.66	-58.18
COC[C@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1C)C(=O)[O-]	REAL300017195214	0	38	-1.0	-55.16	341.17	-0.21	-55.37
COC[C@H](NS(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F)C(=O)[O-]	REAL300017195215	0	33	-1.0	-42.19	308.07	3.19	-39.00
COC[C@H](NS(=O)(=O)C1=CC=C(Cl)C(C#N)=C1)C(=O)[O-]	REAL300017195216	0	30	-1.0	-43.34	304.35	2.22	-41.12
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1	REAL300017195217	0	45	-1.0	-51.02	380.33	3.18	-47.84
COC[C@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1)C(=O)[O-]	REAL300017195218	0	41	-1.0	-51.26	377.13	-0.74	-52.00
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1	REAL300017195219	0	37	-1.0	-50.82	342.80	-2.44	-53.26
COC[C@H](NS(=O)(=O)C1=CC=C(CCNC(C)=O)S1)C(=O)[O-]	REAL300017195220	0	39	-1.0	-50.79	362.28	0.34	-50.45
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)OC)O1)C(=O)[O-]	REAL300017195221	0	32	-1.0	-47.23	305.73	0.22	-47.01
COC[C@H]([N-]S(=O)(=O)C1=CC=C(C(=O)OC)O1)C(=O)[O-]	REAL300017195221	1	31	-2.0	-123.06	305.59	-0.16	-123.22
COC[C@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195222	0	30	-2.0	-148.54	282.42	3.15	-145.39
COC[C@H](NS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195222	1	31	-1.0	-52.39	293.56	3.12	-49.27
COC[C@H](NS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1)C(=O)[O-]	REAL300017195223	0	32	-1.0	-41.91	323.90	3.11	-38.80
CCOC(=O)C1=C(C)C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C(C)N1	REAL300017195224	0	42	-1.0	-50.39	360.36	1.99	-48.40
COC[C@H](NS(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017195225	0	29	-1.0	-46.90	287.14	2.36	-44.54
COC[C@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017195225	1	28	-2.0	-140.96	280.60	2.58	-138.38
COC[C@H](NS(=O)(=O)C1=CC=C(C2=CSC(C)=N2)S1)C(=O)[O-]	REAL300017195226	0	35	-1.0	-48.04	345.65	1.97	-46.07
COC[C@H](NS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1)C(=O)[O-]	REAL300017195227	0	49	-1.0	-45.47	400.78	5.01	-40.46
COC[C@H](NS(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1)C(=O)[O-]	REAL300017195228	0	39	-1.0	-49.71	365.36	0.99	-48.72
COC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1C)C(=O)[O-]	REAL300017195229	0	38	-1.0	-47.36	335.02	2.91	-44.45
COC[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195230	0	31	-1.0	-47.09	296.88	3.31	-43.78
COC[C@H](NS(=O)(=O)C1=CC(OC)=C(OC)C=C1F)C(=O)[O-]	REAL300017195231	0	37	-1.0	-48.45	319.75	0.29	-48.16
COC[C@H](NS(=O)(=O)C1=CC(OC)=C(OC)C=C1C)C(=O)[O-]	REAL300017195232	0	40	-1.0	-46.46	336.62	1.39	-45.07
COC[C@H]([N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195233	0	30	-2.0	-131.30	311.37	4.34	-126.96
COC[C@H](NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195233	1	31	-1.0	-44.71	317.26	4.12	-40.59
COC[C@H](NS(=O)(=O)C1=CC(C)=CC2=CC=CN=C21)C(=O)[O-]	REAL300017195234	0	37	-1.0	-52.31	312.49	3.07	-49.24
COC[C@H](NS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21)C(=O)[O-]	REAL300017195235	0	32	-1.0	-55.56	306.92	2.31	-53.25
COC[C@H](NS(=O)(=O)C1=CN(C)C(C(N)=O)=C1)C(=O)[O-]	REAL300017195236	0	34	-1.0	-47.94	308.39	-2.44	-50.38
COC[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1C)C(=O)[O-]	REAL300017195237	0	32	-1.0	-42.22	297.56	2.79	-39.43
CCOC(=O)C1CCCN1S(=O)(=O)N[C@@H](COC)C(=O)[O-]	REAL300017195238	0	40	-1.0	-46.18	342.85	2.23	-43.95
CNC(=O)C1=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=CN1C	REAL300017195239	0	37	-1.0	-48.40	330.07	-0.95	-49.35
COC[C@H](NS(=O)(=O)C1=C(C)C=C(OC)C=C1C)C(=O)[O-]	REAL300017195240	0	39	-1.0	-46.87	323.74	2.26	-44.61
COC[C@H](NS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2)C(=O)[O-]	REAL300017195241	0	37	-1.0	-47.01	340.74	1.18	-45.83
COC[C@H](NS(=O)(=O)CC1=CC=C(C(=O)OC)C=C1)C(=O)[O-]	REAL300017195242	0	38	-1.0	-45.44	345.24	2.76	-42.68
COC[C@H](NS(=O)(=O)N1CCC(C(=O)OC)CC1)C(=O)[O-]	REAL300017195243	0	40	-1.0	-43.95	340.71	1.27	-42.68
COC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1)C(=O)[O-]	REAL300017195244	0	40	-1.0	-47.14	343.35	1.58	-45.56
COC[C@H](NS(=O)(=O)CC1=CC=CC(C(=O)OC)=C1)C(=O)[O-]	REAL300017195245	0	38	-1.0	-50.85	345.25	2.75	-48.10
CCOC(=O)C1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])O1	REAL300017195246	0	35	-1.0	-48.83	329.51	1.14	-47.69
CCOC(=O)C1=CC=C(S(=O)(=O)[N-][C@@H](COC)C(=O)[O-])O1	REAL300017195246	1	34	-2.0	-123.42	327.46	0.76	-122.66
COC[C@H](NS(=O)(=O)C1=CC=C(OCCC(=O)OC)C=C1)C(=O)[O-]	REAL300017195247	0	42	-1.0	-49.34	374.91	2.49	-46.85
COC[C@H](NS(=O)(=O)C1=CC(C)=C(OC)C=C1C)C(=O)[O-]	REAL300017195248	0	39	-1.0	-46.07	330.41	2.31	-43.76
COC[C@H](NS(=O)(=O)C1=CC=C2COC(=O)C2=C1)C(=O)[O-]	REAL300017195249	0	33	-1.0	-53.89	306.46	1.79	-52.10
COC[C@H](NS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017195250	0	32	-1.0	-46.47	304.54	3.50	-42.97
COC[C@H]([N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017195250	1	31	-2.0	-137.16	296.72	3.63	-133.53
COC[C@H](NS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195251	0	31	-1.0	-47.01	301.42	3.41	-43.60
COC[C@H]([N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195251	1	30	-2.0	-133.98	303.35	3.88	-130.10
COC[C@H](NS(=O)(=O)C1=C(C)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195252	0	34	-1.0	-51.33	295.64	3.57	-47.76
COC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br)C(=O)[O-]	REAL300017195253	0	31	-1.0	-41.44	311.35	2.81	-38.63
COC[C@H](NS(=O)(=O)C1=C(Br)C=CS1)C(=O)[O-]	REAL300017195254	0	26	-1.0	-38.89	267.64	0.62	-38.27
COC[C@H]([N-]S(=O)(=O)C1=C(Br)C=CS1)C(=O)[O-]	REAL300017195254	1	25	-2.0	-133.06	273.27	1.24	-131.82
COC[C@H](NS(=O)(=O)C1=CC=CC2=C1COC2=O)C(=O)[O-]	REAL300017195255	0	33	-1.0	-45.22	302.48	1.72	-43.50
COC[C@H](NS(=O)(=O)C1=C(C)C=CC2=NC=CC=C21)C(=O)[O-]	REAL300017195256	0	37	-1.0	-50.14	313.55	2.60	-47.54
COC[C@H](NS(=O)(=O)CC1=CC=C(Cl)N=C1)C(=O)[O-]	REAL300017195257	0	31	-1.0	-42.97	302.14	0.73	-42.24
COC[C@H](NS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2)C(=O)[O-]	REAL300017195258	0	37	-1.0	-49.30	319.73	0.25	-49.05
COC[C@H](NS(=O)(=O)C1=CC(Br)=CN=C1Cl)C(=O)[O-]	REAL300017195259	0	28	-1.0	-42.09	292.46	0.54	-41.55
COC[C@H]([N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl)C(=O)[O-]	REAL300017195259	1	27	-2.0	-118.40	295.66	0.37	-118.03
COC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F)C(=O)[O-]	REAL300017195260	0	31	-1.0	-44.93	289.26	1.74	-43.19
COC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017195261	0	31	-1.0	-40.84	310.61	2.52	-38.32
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N[C@@H](COC)C(=O)[O-]	REAL300017195262	0	38	-1.0	-53.83	348.12	-0.07	-53.90
CCN1C=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017195263	0	34	-1.0	-58.01	318.77	2.28	-55.73
CCN1C=C(S(=O)(=O)[N-][C@@H](COC)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017195263	1	33	-2.0	-138.53	307.87	2.36	-136.17
COC[C@H](NS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195264	0	31	-1.0	-51.51	296.60	3.21	-48.30
COC[C@H]([N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195264	1	30	-2.0	-136.92	299.04	2.44	-134.48
COC[C@H](NS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017195265	0	31	-1.0	-42.78	302.73	2.15	-40.63
COC[C@H](NS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1)C(=O)[O-]	REAL300017195266	0	36	-1.0	-44.53	337.11	2.08	-42.45
COC[C@H](NS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195267	0	31	-1.0	-46.11	301.42	3.42	-42.69
COC[C@H]([N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195267	1	30	-2.0	-139.41	300.80	3.84	-135.57
COC[C@H](NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017195268	0	43	-1.0	-46.80	377.45	4.68	-42.12
COC[C@H](NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F)C(=O)[O-]	REAL300017195269	0	37	-1.0	-50.13	338.26	-2.30	-52.43
COC[C@H](NS(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F)C(=O)[O-]	REAL300017195269	1	36	-2.0	-106.61	331.31	-2.12	-108.73
CCC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195270	0	37	-1.0	-51.90	331.19	2.68	-49.22
CCOC(=O)N1CCN(S(=O)(=O)N[C@@H](COC)C(=O)[O-])CC1	REAL300017195271	0	42	-1.0	-47.47	356.10	0.29	-47.18
COC[C@H](NS(=O)(=O)C1=C(OC)C=CC2=NC(Cl)=CC=C21)C(=O)[O-]	REAL300017195272	0	38	-1.0	-49.93	347.15	2.66	-47.27
COC[C@H](NS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017195273	0	39	-1.0	-49.67	353.84	3.00	-46.67
COC[C@H](NS(=O)(=O)N(CCC(C)C)CCC(C)C)C(=O)[O-]	REAL300017195274	0	51	-1.0	-45.16	401.96	4.19	-40.97
COC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1Br)C(=O)[O-]	REAL300017195275	0	35	-1.0	-45.57	337.84	2.79	-42.78
COC[C@H](NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017195276	0	37	-1.0	-47.04	341.66	-1.88	-48.92
COC[C@H](NS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCCC2)=C1)C(=O)[O-]	REAL300017195277	0	44	-1.0	-55.73	390.04	0.55	-55.18
COC[C@H](NS(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017195278	0	35	-1.0	-46.22	331.29	-1.06	-47.28
COC[C@H](NS(=O)(=O)C1=CC=C(Br)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017195279	0	35	-1.0	-45.87	339.16	2.54	-43.33
CCOC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C2=CC=CC=C12	REAL300017195280	0	42	-1.0	-49.01	354.31	3.89	-45.12
CCOC1=CC=C(C)C=C1S(=O)(=O)N[C@@H](COC)C(=O)[O-]	REAL300017195281	0	39	-1.0	-47.06	321.88	2.74	-44.32
COC[C@H](NS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1)C(=O)[O-]	REAL300017195282	0	34	-1.0	-55.69	316.44	1.58	-54.11
COC[C@H](NS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017195283	0	36	-1.0	-50.97	328.67	2.53	-48.44
COC[C@H](NS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017195284	0	31	-1.0	-45.02	312.25	2.56	-42.46
COC[C@H](NS(=O)(=O)C1=CC=CC(F)=C1C#N)C(=O)[O-]	REAL300017195285	0	30	-1.0	-53.97	292.69	1.71	-52.26
CCOCCOC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1	REAL300017195286	0	43	-1.0	-49.28	373.02	1.85	-47.43
CCCCCOC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1	REAL300017195287	0	45	-1.0	-46.46	383.95	4.00	-42.46
COC[C@H](NS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195288	0	31	-1.0	-49.34	297.81	3.54	-45.80
COC[C@H]([N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195288	1	30	-2.0	-144.34	290.50	3.66	-140.68
COC[C@H](NS(=O)(=O)C1=CC=C(F)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017195289	0	35	-1.0	-46.37	327.19	2.12	-44.25
COC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017195290	0	35	-1.0	-41.48	343.30	2.92	-38.56
COC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1OC)C(=O)[O-]	REAL300017195291	0	39	-1.0	-47.04	334.89	1.88	-45.16
COC[C@H](NS(=O)(=O)C1=CC=C(CC(=O)OC)S1)C(=O)[O-]	REAL300017195292	0	35	-1.0	-48.31	337.22	2.04	-46.27
COC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=CS1)C(=O)[O-]	REAL300017195293	0	32	-1.0	-45.51	314.24	1.10	-44.41
COC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1C)C(=O)[O-]	REAL300017195294	0	41	-1.0	-47.77	352.69	3.46	-44.31
COC[C@H](NS(=O)(=O)C1=CC=C(Cl)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017195295	0	35	-1.0	-46.10	335.41	2.46	-43.64
COC[C@H](NS(=O)(=O)C1=CC=C(C)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017195296	0	38	-1.0	-46.07	338.68	2.62	-43.45
COC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1F)C(=O)[O-]	REAL300017195297	0	35	-1.0	-47.09	314.68	1.71	-45.38
COC[C@H](NS(=O)(=O)C1=CC=CC2=C1CCCC2)C(=O)[O-]	REAL300017195298	0	39	-1.0	-46.36	318.34	3.94	-42.42
COC[C@H](NS(=O)(=O)CC1=CC=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017195299	0	35	-1.0	-49.94	315.06	3.20	-46.74
COC[C@H](NS(=O)(=O)C1=CN=CC(Br)=C1)C(=O)[O-]	REAL300017195300	0	28	-1.0	-43.83	284.42	0.22	-43.61
COC[C@H](NS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1)C(=O)[O-]	REAL300017195301	0	33	-1.0	-43.00	324.49	2.88	-40.12
COC[C@H](NS(=O)(=O)C1=CC=C2COCC2=C1)C(=O)[O-]	REAL300017195302	0	34	-1.0	-45.14	302.18	0.69	-44.45
COC[C@H](NS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1)C(=O)[O-]	REAL300017195303	0	34	-1.0	-44.04	318.53	-3.10	-47.14
COC[C@H](NS(=O)(=O)C1=CC=C2N=C(C(C)(C)C)SC2=C1)C(=O)[O-]	REAL300017195304	0	43	-1.0	-49.32	381.10	3.36	-45.96
COC[C@H](NS(=O)(=O)CC1(CC(=O)OC)CC1)C(=O)[O-]	REAL300017195305	0	38	-1.0	-50.22	329.41	1.82	-48.40
COC[C@H](NS(=O)(=O)C1=CC=C(Cl)N=C1C(=O)OC)C(=O)[O-]	REAL300017195306	0	34	-1.0	-48.79	319.06	1.34	-47.45
COC[C@H](NS(=O)(=O)C1=CC(C)=C(F)C=C1F)C(=O)[O-]	REAL300017195307	0	32	-1.0	-45.88	287.85	1.79	-44.09
COC[C@H](NS(=O)(=O)C1=CC(Br)=C(C)C=C1OC)C(=O)[O-]	REAL300017195308	0	36	-1.0	-44.15	319.69	2.41	-41.74
COC[C@H](NS(=O)(=O)C1=CC=C2C(=C1)C=NN2C(C)C)C(=O)[O-]	REAL300017195309	0	41	-1.0	-49.27	358.82	2.96	-46.31
CCCCCCN1C=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C(=O)NC1=O	REAL300017195310	0	47	-1.0	-54.95	394.26	2.37	-52.58
CCCCCCN1C=C(S(=O)(=O)[N-][C@@H](COC)C(=O)[O-])C(=O)NC1=O	REAL300017195310	1	46	-2.0	-134.99	402.27	1.80	-133.19
COC[C@H](NS(=O)(=O)C1=CC=C(N2C=C(C)C=N2)C(F)=C1)C(=O)[O-]	REAL300017195311	0	39	-1.0	-50.19	352.47	3.47	-46.72
COC[C@H](NS(=O)(=O)C1=C(OC)C=C(C(=O)OC)S1)C(=O)[O-]	REAL300017195312	0	36	-1.0	-43.27	333.29	0.13	-43.14
CCS(=O)(=O)NCCS(=O)(=O)N[C@@H](COC)C(=O)[O-]	REAL300017195313	0	36	-1.0	-50.17	330.54	-3.88	-54.05
COC[C@H](NS(=O)(=O)C1=CC(F)=C(C)C=C1F)C(=O)[O-]	REAL300017195314	0	32	-1.0	-44.52	286.66	1.77	-42.75
COC[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1Cl)C(=O)[O-]	REAL300017195315	0	34	-1.0	-42.37	322.93	3.16	-39.21
COC[C@H](NS(=O)(=O)C1=CC=C(Br)O1)C(=O)[O-]	REAL300017195316	0	26	-1.0	-46.21	272.49	0.15	-46.06
COC[C@H]([N-]S(=O)(=O)C1=CC=C(Br)O1)C(=O)[O-]	REAL300017195316	1	25	-2.0	-129.03	265.34	0.39	-128.64
COC[C@H](NS(=O)(=O)C1=C(C)C2=CC(F)=CC=C2O1)C(=O)[O-]	REAL300017195317	0	35	-1.0	-50.62	318.54	3.00	-47.62
COC[C@H](NS(=O)(=O)C1=C(Cl)SC(Br)=C1)C(=O)[O-]	REAL300017195318	0	26	-1.0	-51.69	295.91	1.65	-50.04
COC[C@H]([N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1)C(=O)[O-]	REAL300017195318	1	25	-2.0	-124.07	288.45	1.90	-122.17
COC[C@H](NS(=O)(=O)C1=CC2=CC(F)=CC=C2S1)C(=O)[O-]	REAL300017195319	0	32	-1.0	-44.73	311.52	2.92	-41.81
COC[C@H](NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1)C(=O)[O-]	REAL300017195320	0	32	-1.0	-44.72	321.83	3.36	-41.36
COC[C@H](NS(=O)(=O)C1=C(C)SC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017195321	0	35	-1.0	-45.95	335.47	4.32	-41.63
COC[C@H](NS(=O)(=O)C1=CSC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017195322	0	32	-1.0	-45.99	321.44	3.30	-42.69
COC[C@H](NS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21)C(=O)[O-]	REAL300017195323	0	35	-1.0	-49.21	312.30	4.20	-45.01
COC[C@H](NS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017195324	0	35	-1.0	-50.58	326.08	4.28	-46.30
COC[C@H](NS(=O)(=O)C1=CN(C)C(C(=O)NCC(F)(F)F)=C1)C(=O)[O-]	REAL300017195325	0	40	-1.0	-46.38	370.88	0.36	-46.02
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=CN1C	REAL300017195326	0	39	-1.0	-53.43	351.14	2.46	-50.97
CCOC(=O)C1CC2=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=CC=C2O1	REAL300017195327	0	43	-1.0	-51.51	381.35	3.67	-47.84
COC[C@H](NS(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1)C(=O)[O-]	REAL300017195328	0	35	-1.0	-53.39	331.30	-1.06	-54.45
COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O)C(=O)[O-]	REAL300017195329	0	38	-1.0	-48.35	353.40	1.27	-47.08
COC[C@H](NS(=O)(=O)C1=CC=C(OCC2=NC=NN2C)C=C1)C(=O)[O-]	REAL300017195330	0	42	-1.0	-50.39	372.74	2.92	-47.47
COC[C@H](NS(=O)(=O)C1=C(C)C2=C(F)C=CC=C2S1)C(=O)[O-]	REAL300017195331	0	35	-1.0	-48.65	323.70	3.63	-45.02
COC[C@H](NS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1)C(=O)[O-]	REAL300017195332	0	40	-1.0	-47.92	363.69	-1.61	-49.53
COC[C@H]([N-]S(=O)(=O)C1=C(F)C=C(C#N)C=C1F)C(=O)[O-]	REAL300017195333	0	29	-2.0	-131.72	290.27	2.31	-129.41
COC[C@H](NS(=O)(=O)C1=C(F)C=C(C#N)C=C1F)C(=O)[O-]	REAL300017195333	1	30	-1.0	-43.11	296.96	2.07	-41.04
COC[C@H](NS(=O)(=O)C1=CC=C(C)C(N(C)C)=C1)C(=O)[O-]	REAL300017195334	0	40	-1.0	-46.89	343.01	2.08	-44.81
COC[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=C(Cl)C=C1C)C(=O)[O-]	REAL300017195335	0	34	-1.0	-41.27	320.77	3.16	-38.11
COC[C@H](NS(=O)(=O)C1=CC=C(SC)C(Cl)=C1)C(=O)[O-]	REAL300017195336	0	33	-1.0	-46.89	323.33	2.89	-44.00
COC[C@H](NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N)C(=O)[O-]	REAL300017195337	0	32	-1.0	-53.20	305.71	1.92	-51.28
COC[C@H](NS(=O)(=O)CCC(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017195338	0	41	-1.0	-51.40	367.75	3.87	-47.53
COC[C@H](NS(=O)(=O)C1=CC(N(C)C)=CC=C1Br)C(=O)[O-]	REAL300017195339	0	37	-1.0	-47.88	336.16	2.51	-45.37
COC[C@H](NS(=O)(=O)C1=CN2N=C(C)C(Cl)=C2N=C1)C(=O)[O-]	REAL300017195340	0	34	-1.0	-48.07	324.71	1.15	-46.92
COC[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1C(=O)OC)C(=O)[O-]	REAL300017195341	0	35	-1.0	-47.69	328.18	3.42	-44.27
CCC1=NN(C)C(CC)=C1S(=O)(=O)N[C@@H](COC)C(=O)[O-]	REAL300017195342	0	41	-1.0	-49.73	344.32	1.89	-47.84
CCC1=NOC2=NC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C12	REAL300017195343	0	36	-1.0	-48.22	329.10	-0.85	-49.07
COC[C@H](NS(=O)(=O)C1=CC(C)=C(F)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017195344	0	34	-1.0	-44.62	319.24	2.72	-41.90
COC[C@H](NS(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1)C(=O)[O-]	REAL300017195345	0	35	-1.0	-46.24	335.30	4.31	-41.93
COC[C@H](NS(=O)(=O)C1=CC=C(F)C=C1C(=O)OC)C(=O)[O-]	REAL300017195346	0	35	-1.0	-46.47	312.78	2.84	-43.63
COC[C@H](NS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12)C(=O)[O-]	REAL300017195347	0	32	-1.0	-60.99	302.17	1.21	-59.78
COC[C@H](NS(=O)(=O)CC1=CC=C(Cl)C=C1Br)C(=O)[O-]	REAL300017195348	0	32	-1.0	-43.76	323.88	3.17	-40.59
CCS(=O)(=O)[N-]C1=CC(OC)=CC=C1S(=O)(=O)N[C@@H](COC)C(=O)[O-]	REAL300017195349	0	43	-2.0	-122.06	386.75	-1.45	-123.51
CCS(=O)(=O)NC1=CC(OC)=CC=C1S(=O)(=O)N[C@@H](COC)C(=O)[O-]	REAL300017195349	1	44	-1.0	-52.79	387.01	-1.51	-54.30
COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O)C(=O)[O-]	REAL300017195350	0	37	-1.0	-50.10	328.96	-0.46	-50.56
COC[C@H](NS(=O)(=O)C1=CN=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017195351	0	28	-1.0	-39.94	288.50	0.48	-39.46
COC[C@H]([N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017195351	1	27	-2.0	-119.83	286.42	0.83	-119.00
COC[C@H](NS(=O)(=O)C1CCCCC1C(=O)OC)C(=O)[O-]	REAL300017195352	0	41	-1.0	-48.76	329.63	2.54	-46.22
COC[C@H](NS(=O)(=O)C1=CC=C(C2(C(=O)OC)CC2)C=C1)C(=O)[O-]	REAL300017195353	0	42	-1.0	-46.97	366.45	4.04	-42.93
COC[C@H](NS(=O)(=O)C1=CN2CCCCC2=N1)C(=O)[O-]	REAL300017195354	0	36	-1.0	-59.39	308.35	1.95	-57.44
COC[C@H](NS(=O)(=O)CC1=CC=C(Cl)C=C1C#N)C(=O)[O-]	REAL300017195355	0	33	-1.0	-46.40	322.55	2.80	-43.60
COC[C@H](NS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1)C(=O)[O-]	REAL300017195356	0	35	-1.0	-43.10	334.80	-0.51	-43.61
COC[C@H](NS(=O)(=O)C1=CC(F)=C(Br)C=C1OC)C(=O)[O-]	REAL300017195357	0	33	-1.0	-40.84	307.16	1.89	-38.95
COC[C@H](NS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1)C(=O)[O-]	REAL300017195358	0	38	-1.0	-47.10	331.48	5.07	-42.03
CCC1=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C(C(=O)OC)O1	REAL300017195359	0	38	-1.0	-45.45	346.00	1.74	-43.71
COC[C@H](NS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1)C(=O)[O-]	REAL300017195360	0	46	-1.0	-64.40	381.28	3.20	-61.20
COC[C@H](NS(=O)(=O)C1=CC=C(OC)C(F)=C1C)C(=O)[O-]	REAL300017195361	0	36	-1.0	-47.15	315.27	1.60	-45.55
COC[C@H](NS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1)C(=O)[O-]	REAL300017195362	0	49	-1.0	-46.63	384.31	2.97	-43.66
COC[C@H](NS(=O)(=O)C1CN(C(=O)C2CCCC2)C1)C(=O)[O-]	REAL300017195363	0	43	-1.0	-42.48	353.83	1.41	-41.07
COC[C@H](NS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1)C(=O)[O-]	REAL300017195364	0	40	-1.0	-43.21	359.74	2.07	-41.14
COC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C(=O)OC)C(=O)[O-]	REAL300017195365	0	37	-1.0	-45.12	334.59	3.44	-41.68
COC[C@H](NS(=O)(=O)CC1(C#N)CCCCC1)C(=O)[O-]	REAL300017195366	0	39	-1.0	-45.51	321.69	2.29	-43.22
COC[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2OCC1)C(=O)[O-]	REAL300017195367	0	38	-1.0	-50.63	328.67	2.85	-47.78
COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCOC1)C(=O)[O-]	REAL300017195368	0	44	-1.0	-42.80	370.02	2.90	-39.90
COC[C@H](NS(=O)(=O)C1=CN(CC(F)F)N=C1)C(=O)[O-]	REAL300017195369	0	32	-1.0	-46.50	305.79	0.32	-46.18
COC[C@H](NS(=O)(=O)C1=CC=C(F)C(OC)=C1)C(=O)[O-]	REAL300017195370	0	33	-1.0	-45.53	303.82	0.79	-44.74
COCCOC1=CC=C(F)C=C1S(=O)(=O)N[C@@H](COC)C(=O)[O-]	REAL300017195371	0	40	-1.0	-46.10	331.00	2.25	-43.85
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H](COC)C(=O)[O-]	REAL300017195372	0	43	-1.0	-47.01	382.82	2.67	-44.34
COC[C@H](NS(=O)(=O)C1=CC=CC=C1C(C)C)C(=O)[O-]	REAL300017195373	0	38	-1.0	-45.35	317.11	3.37	-41.98
COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1)C(=O)[O-]	REAL300017195374	0	43	-1.0	-44.07	365.63	4.71	-39.36
COC[C@H](NS(=O)(=O)C1=CC(Cl)=C(Br)C=C1F)C(=O)[O-]	REAL300017195375	0	29	-1.0	-42.03	297.25	2.17	-39.86
COC[C@H]([N-]S(=O)(=O)C1=CC(Cl)=C(Br)C=C1F)C(=O)[O-]	REAL300017195375	1	28	-2.0	-121.79	307.68	2.18	-119.61
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=CC=C2O1	REAL300017195376	0	44	-1.0	-46.53	389.90	4.07	-42.46
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195377	0	41	-1.0	-47.13	356.99	3.86	-43.27
COC[C@H](NS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C(=O)[O-]	REAL300017195378	0	29	-1.0	-50.47	303.42	2.55	-47.92
COC[C@H]([N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C(=O)[O-]	REAL300017195378	1	28	-2.0	-123.34	294.32	2.80	-120.54
COC[C@H](NS(=O)(=O)C1=CC(C)=C(Cl)S1)C(=O)[O-]	REAL300017195379	0	29	-1.0	-42.48	295.17	1.63	-40.85
COC[C@H](NS(=O)(=O)C1=CC=C(OC)C=C1F)C(=O)[O-]	REAL300017195380	0	33	-1.0	-50.26	290.52	0.37	-49.89
COC[C@H](NS(=O)(=O)C1=C(C)C=CC(C)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195381	0	37	-1.0	-52.69	319.33	4.33	-48.36
COC[C@H](NS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1)C(=O)[O-]	REAL300017195382	0	35	-1.0	-45.54	329.12	3.21	-42.33
COC[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C([N+](=O)[O-])=C1C)C(=O)[O-]	REAL300017195383	0	39	-1.0	-41.15	351.05	4.30	-36.85
COC[C@H](NS(=O)(=O)C1=CC=C(NC(=O)OC)C=C1)C(=O)[O-]	REAL300017195384	0	37	-1.0	-47.27	333.39	-0.39	-47.66
COC[C@H](NS(=O)(=O)C1=CC=CC(N(C)C)=C1)C(=O)[O-]	REAL300017195385	0	37	-1.0	-48.84	319.61	1.81	-47.03
COC[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2OC1)C(=O)[O-]	REAL300017195386	0	35	-1.0	-48.61	313.47	1.92	-46.69
COC[C@H](NS(=O)(=O)C1=CC=CC(C(F)F)=C1)C(=O)[O-]	REAL300017195388	0	32	-1.0	-49.28	302.27	2.35	-46.93
COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017195389	0	32	-1.0	-41.42	323.65	2.97	-38.45
COC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C(=O)[O-]	REAL300017195390	0	32	-1.0	-45.11	299.78	2.07	-43.04
COC[C@H](NS(=O)(=O)C1=CC(C)=CC(Br)=C1)C(=O)[O-]	REAL300017195391	0	32	-1.0	-44.58	310.81	2.70	-41.88
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H](COC)C(=O)[O-]	REAL300017195392	0	40	-1.0	-43.67	316.16	-0.46	-44.13
COC[C@H](NS(=O)(=O)C1=CC=CC=C1SC)C(=O)[O-]	REAL300017195393	0	33	-1.0	-47.86	303.21	2.49	-45.37
COC[C@H](NS(=O)(=O)C1=CC=C(NC(C)=O)C(Br)=C1)C(=O)[O-]	REAL300017195394	0	36	-1.0	-48.51	342.37	1.07	-47.44
COC[C@H](NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C)C(=O)[O-]	REAL300017195395	0	40	-1.0	-53.16	340.71	1.74	-51.42
COC[C@H](NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C(=O)[O-]	REAL300017195396	0	41	-1.0	-51.57	355.19	1.79	-49.78
COC[C@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1)C(=O)[O-]	REAL300017195397	0	35	-1.0	-43.99	346.68	-0.48	-44.47
COC[C@H](NS(=O)(=O)C1=CC(F)=C(OC)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017195398	0	35	-1.0	-43.93	331.58	2.24	-41.69
COC[C@H](NS(=O)(=O)C1=CC=C(NC(=O)OC)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017195399	0	39	-1.0	-46.34	356.92	0.75	-45.59
COC[C@H](NS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017195400	0	40	-1.0	-49.33	367.08	3.24	-46.09
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C=C1OC)C(=O)[O-]	REAL300017195401	0	39	-1.0	-47.31	334.91	1.88	-45.43
COC[C@H](NS(=O)(=O)C1=CC(Br)=C(F)C=C1C)C(=O)[O-]	REAL300017195402	0	32	-1.0	-40.68	307.02	2.78	-37.90
COC[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017195403	0	37	-1.0	-44.43	324.66	3.44	-40.99
COC[C@H](NS(=O)(=O)CC1=CC=CC2=CC=CN=C21)C(=O)[O-]	REAL300017195404	0	37	-1.0	-56.78	330.32	2.63	-54.15
CCS(=O)(=O)CCOC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1	REAL300017195405	0	45	-1.0	-56.54	404.56	0.10	-56.44
COC[C@H](NS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)[O-]	REAL300017195406	0	35	-1.0	-66.00	311.14	-2.20	-68.20
COC[C@H](NS(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C)C(=O)[O-]	REAL300017195407	0	39	-1.0	-48.05	348.35	2.34	-45.71
COC[C@H](NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)C(=O)[O-]	REAL300017195408	0	34	-1.0	-46.75	316.38	1.59	-45.16
COC[C@H](NS(=O)(=O)C1=C(F)C=C(OC)C=C1F)C(=O)[O-]	REAL300017195409	0	33	-1.0	-46.37	303.74	0.96	-45.41
COC[C@H]([N-]S(=O)(=O)C1=C(F)C=C(OC)C=C1F)C(=O)[O-]	REAL300017195409	1	32	-2.0	-138.09	297.12	1.26	-136.83
CCOC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C(C)=C1	REAL300017195410	0	39	-1.0	-45.69	330.53	2.45	-43.24
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195411	0	37	-1.0	-53.63	344.48	-2.39	-56.02
COC[C@H](NS(=O)(=O)C1=CC=CC(C)=C1C(=O)OC)C(=O)[O-]	REAL300017195412	0	38	-1.0	-55.73	339.33	3.23	-52.50
COC[C@H](NS(=O)(=O)C1=CC=CC=C1OC(F)F)C(=O)[O-]	REAL300017195413	0	33	-1.0	-46.11	287.25	1.42	-44.69
COC[C@H](NS(=O)(=O)C1=CC=C(SC)C=C1)C(=O)[O-]	REAL300017195414	0	33	-1.0	-46.80	308.30	2.44	-44.36
CCCOC(=O)C1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1	REAL300017195415	0	41	-1.0	-46.24	366.24	3.80	-42.44
COC[C@H](NS(=O)(=O)C1=CC2=C(C=C1Br)OCCO2)C(=O)[O-]	REAL300017195416	0	35	-1.0	-47.57	329.53	1.28	-46.29
CCC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1	REAL300017195417	0	39	-1.0	-50.95	344.78	1.12	-49.83
COC[C@H](NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017195418	0	35	-1.0	-45.32	329.16	3.09	-42.23
CCN(CC1=CC=CC=C1)S(=O)(=O)N[C@@H](COC)C(=O)[O-]	REAL300017195419	0	40	-1.0	-42.50	332.31	3.27	-39.23
COC[C@H](NS(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017195420	0	28	-1.0	-50.66	293.53	0.50	-50.16
COC[C@H]([N-]S(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017195420	1	27	-2.0	-119.03	291.19	0.20	-118.83
COC[C@H](NS(=O)(=O)C1=CC=CC2=C1OCCO2)C(=O)[O-]	REAL300017195421	0	35	-1.0	-50.08	310.05	1.04	-49.04
COC[C@H](NS(=O)(=O)C1=CC=CC2=NC=CC=C21)C(=O)[O-]	REAL300017195422	0	34	-1.0	-47.95	299.09	1.71	-46.24
COC[C@H](NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1)C(=O)[O-]	REAL300017195423	0	41	-1.0	-49.95	361.79	3.40	-46.55
COC[C@H](NS(=O)(=O)C1=CC(Br)=CC=C1F)C(=O)[O-]	REAL300017195424	0	29	-1.0	-44.05	281.24	1.68	-42.37
COC[C@H](NS(=O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017195425	0	35	-1.0	-43.73	320.61	2.91	-40.82
COC[C@H](NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300017195426	0	35	-1.0	-48.34	327.33	2.56	-45.78
COC[C@H](NS(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C)C(=O)[O-]	REAL300017195427	0	37	-1.0	-49.07	332.51	1.12	-47.95
COC[C@H](NS(=O)(=O)CC1=CC=C(Br)C=C1F)C(=O)[O-]	REAL300017195428	0	32	-1.0	-44.31	314.06	2.70	-41.61
COC[C@H](NS(=O)(=O)C1=CN=C2ON=C(C)C2=C1)C(=O)[O-]	REAL300017195429	0	33	-1.0	-49.71	307.86	-1.61	-51.32
COC[C@H](NS(=O)(=O)C1=CC=C(CCCCl)C=C1)C(=O)[O-]	REAL300017195430	0	38	-1.0	-46.83	349.65	4.26	-42.57
COCC1=CC=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195431	0	36	-1.0	-47.05	323.17	1.14	-45.91
COC[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017195432	0	31	-1.0	-42.35	313.30	2.80	-39.55
COC[C@H](NS(=O)(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C1)C(=O)[O-]	REAL300017195433	0	38	-1.0	-47.87	359.92	2.56	-45.31
COC[C@H](NS(=O)(=O)C1=CC(F)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017195434	0	35	-1.0	-47.92	317.84	2.97	-44.95
COC[C@H](NS(=O)(=O)CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017195435	0	32	-1.0	-46.72	300.84	2.49	-44.23
COC[C@H](NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1)C(=O)[O-]	REAL300017195436	0	41	-1.0	-62.63	364.71	-0.08	-62.71
COC[C@H](NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL300017195437	0	36	-1.0	-43.01	336.43	1.89	-41.12
COC[C@H](NS(=O)(=O)C1=CC(Br)=CC=C1Cl)C(=O)[O-]	REAL300017195438	0	29	-1.0	-54.63	302.68	2.62	-52.01
COC[C@H](NS(=O)(=O)C1=CC(Br)=C(OC)C=C1OC)C(=O)[O-]	REAL300017195439	0	37	-1.0	-44.12	328.25	1.51	-42.61
COC[C@H](NS(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C)C(=O)[O-]	REAL300017195440	0	37	-1.0	-44.86	337.78	-1.17	-46.03
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C)C(=O)[O-]	REAL300017195441	0	34	-2.0	-103.85	310.89	2.76	-101.09
COC[C@H](NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195442	0	31	-2.0	-112.99	312.57	2.49	-110.50
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017195443	0	38	-2.0	-96.99	353.04	0.56	-96.43
COC[C@H](NS(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017195444	0	39	-2.0	-100.86	338.00	3.35	-97.51
COC[C@H](NS(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017195445	0	38	-2.0	-112.53	330.92	2.55	-109.98
COC[C@H](NS(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017195446	0	38	-2.0	-112.20	347.03	2.10	-110.10
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017195447	0	37	-2.0	-110.81	324.37	3.35	-107.46
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C)C(=O)[O-]	REAL300017195448	0	35	-2.0	-112.81	317.96	0.87	-111.94
COC[C@H](NS(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195449	0	39	-2.0	-116.06	354.89	1.79	-114.27
COC[C@H](NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1)C(=O)[O-]	REAL300017195450	0	42	-2.0	-95.39	371.49	3.02	-92.37
CCOC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1C(=O)[O-]	REAL300017195451	0	38	-2.0	-123.20	343.80	2.94	-120.26
COC[C@H](NS(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195452	0	28	-2.0	-105.56	307.11	1.75	-103.81
COC[C@H](NS(=O)(=O)C1=CSC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195453	0	28	-2.0	-112.81	286.30	0.99	-111.82
COC[C@H](NS(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195454	0	31	-2.0	-105.28	299.71	1.09	-104.19
COC[C@H](NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195455	0	37	-2.0	-118.99	338.73	1.76	-117.23
COC[C@H](NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017195456	0	41	-2.0	-101.37	376.31	3.23	-98.14
COC[C@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017195457	0	35	-2.0	-100.95	341.76	2.77	-98.18
COC[C@H](NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017195458	0	41	-2.0	-99.81	386.12	3.71	-96.10
COC[C@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017195459	0	38	-2.0	-102.01	345.82	2.94	-99.07
COC[C@H](NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017195460	0	44	-2.0	-98.96	388.26	3.87	-95.09
COC[C@H](NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195461	0	31	-2.0	-104.57	324.24	2.83	-101.74
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C(=O)[O-]	REAL300017195462	0	31	-2.0	-102.88	324.93	3.02	-99.86
COC[C@H](NS(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017195463	0	28	-2.0	-105.68	296.48	1.30	-104.38
COC[C@H](NS(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017195464	0	37	-2.0	-119.88	327.96	3.43	-116.45
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C)C(=O)[O-]	REAL300017195465	0	34	-2.0	-106.19	306.30	2.75	-103.44
COC[C@H](NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195466	0	31	-2.0	-111.62	317.86	2.59	-109.03
COC[C@H](NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195467	0	31	-2.0	-110.49	302.97	2.04	-108.45
COC[C@H](NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017195468	0	34	-2.0	-109.32	325.29	3.18	-106.14
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017195469	0	31	-2.0	-96.50	309.77	2.56	-93.94
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017195470	0	31	-2.0	-107.49	299.18	1.99	-105.50
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C)C(=O)[O-]	REAL300017195471	0	34	-2.0	-104.43	319.62	3.15	-101.28
COC[C@H](NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195472	0	31	-2.0	-106.58	317.27	2.51	-104.07
COC[C@H](NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195473	0	31	-2.0	-104.13	314.92	2.42	-101.71
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F)C(=O)[O-]	REAL300017195474	0	34	-2.0	-103.76	309.74	2.28	-101.48
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Br)C(=O)[O-]	REAL300017195475	0	34	-2.0	-102.65	331.63	3.26	-99.39
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=CC=C1F	REAL300017195476	0	38	-1.0	-47.19	349.29	3.03	-44.16
COC[C@H](NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C(=O)[O-]	REAL300017195477	0	37	-1.0	-50.13	323.31	1.99	-48.14
COC[C@H](NS(=O)(=O)C1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017195478	0	29	-1.0	-55.56	288.08	2.02	-53.54
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H](COC)C(=O)[O-]	REAL300017195479	0	48	-1.0	-56.47	394.64	5.23	-51.24
COC[C@H](NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017195480	0	32	-1.0	-48.45	316.45	2.99	-45.46
COC[C@H](NS(=O)(=O)C1=CC=C(C#N)C=C1Cl)C(=O)[O-]	REAL300017195481	0	30	-1.0	-53.25	302.13	2.40	-50.85
COC[C@H](NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1F)C(=O)[O-]	REAL300017195482	0	36	-1.0	-55.38	329.84	0.61	-54.77
COC[C@H](NS(=O)(=O)C1=CC=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017195483	0	37	-1.0	-47.98	325.01	2.02	-45.96
COC[C@H](NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1Cl)C(=O)[O-]	REAL300017195484	0	33	-1.0	-42.43	321.49	1.73	-40.70
CCC1=CC=CC(CC)=C1S(=O)(=O)N[C@@H](COC)C(=O)[O-]	REAL300017195485	0	41	-1.0	-43.64	318.88	4.34	-39.30
COC[C@H](NS(=O)(=O)C1=CC(C)=CC(S(C)(=O)=O)=C1C)C(=O)[O-]	REAL300017195486	0	41	-1.0	-44.75	352.54	0.30	-44.45
COC[C@H](NS(=O)(=O)C1=CSC(C(=O)OC)=C1)C(=O)[O-]	REAL300017195487	0	32	-1.0	-47.48	313.47	1.07	-46.41
COC[C@H](NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017195488	0	38	-1.0	-47.31	350.49	3.91	-43.40
COC[C@H](NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300017195489	0	40	-1.0	-46.20	371.60	4.76	-41.44
COC[C@H](NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300017195490	0	35	-1.0	-51.16	334.53	2.09	-49.07
COC[C@H](NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300017195491	0	35	-1.0	-47.65	351.25	2.61	-45.04
COC[C@H](NS(=O)(=O)C1=CC=CC(C(=O)OC)=C1C)C(=O)[O-]	REAL300017195492	0	38	-1.0	-48.36	326.09	2.55	-45.81
COC[C@H](NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017195493	0	31	-1.0	-42.29	317.37	2.73	-39.56
COC[C@H](NS(=O)(=O)C1=CC(Br)=CC(F)=C1OC)C(=O)[O-]	REAL300017195494	0	33	-1.0	-44.94	322.48	2.06	-42.88
COC[C@H](NS(=O)(=O)C1=C(C)N(C(C)C)N=C1C)C(=O)[O-]	REAL300017195495	0	41	-1.0	-50.60	346.94	2.04	-48.56
CCOC(=O)N1CCC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])CC1	REAL300017195496	0	43	-1.0	-63.07	362.40	1.32	-61.75
COC[C@H](NS(=O)(=O)C1=CC=C(C2=COC(C)=N2)C=C1)C(=O)[O-]	REAL300017195497	0	38	-1.0	-51.41	342.59	0.45	-50.96
COC[C@H](NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017195498	0	28	-1.0	-41.37	294.94	0.52	-40.85
COC[C@H](NS(=O)(=O)C1=CC=C2OCOC2=C1)C(=O)[O-]	REAL300017195499	0	32	-1.0	-46.49	293.90	0.09	-46.40
COC[C@H](NS(=O)(=O)C1=CC=C2OCCCC2=C1)C(=O)[O-]	REAL300017195500	0	37	-1.0	-47.78	319.89	2.02	-45.76
COC[C@H](NS(=O)(=O)C1=CC(OC)=CC=C1Cl)C(=O)[O-]	REAL300017195501	0	33	-1.0	-58.58	311.15	1.26	-57.32
COC[C@H](NS(=O)(=O)C1=C(C(=O)OC)SC2=CC=CC=C21)C(=O)[O-]	REAL300017195502	0	38	-1.0	-53.22	348.04	4.40	-48.82
COC[C@H](NS(=O)(=O)C1=CC=C(CC(=O)OC)C=C1)C(=O)[O-]	REAL300017195503	0	38	-1.0	-48.72	343.15	2.84	-45.88
COC[C@H](NS(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1)C(=O)[O-]	REAL300017195504	0	39	-1.0	-50.34	349.83	3.22	-47.12
COC[C@H](NS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017195505	0	47	-1.0	-52.86	402.71	3.39	-49.47
COC[C@H](NS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017195506	0	47	-1.0	-61.65	407.77	3.48	-58.17
COC[C@H](NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017195507	0	44	-1.0	-46.59	384.73	2.50	-44.09
COC[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1)C(=O)[O-]	REAL300017195508	0	31	-1.0	-43.31	307.40	1.79	-41.52
COC[C@H](NS(=O)(=O)C1=CC=C2CCN(C(C)=O)C2=C1)C(=O)[O-]	REAL300017195509	0	40	-1.0	-63.83	347.28	2.47	-61.36
COC[C@H](NS(=O)(=O)C1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017195510	0	29	-1.0	-46.60	299.90	2.57	-44.03
COC[C@H](NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1)C(=O)[O-]	REAL300017195511	0	29	-1.0	-42.89	304.23	2.49	-40.40
COC[C@H](NS(=O)(=O)C1=C(C)C=C(C)C=C1OC)C(=O)[O-]	REAL300017195512	0	39	-1.0	-49.84	330.62	3.21	-46.63
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C(F)=C1)C(=O)[O-]	REAL300017195513	0	35	-1.0	-48.39	327.41	2.11	-46.28
COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OC)C(=O)[O-]	REAL300017195514	0	33	-1.0	-42.90	294.94	2.02	-40.88
COC[C@H](NS(=O)(=O)C1=CC(OC)=CC=C1C)C(=O)[O-]	REAL300017195515	0	36	-1.0	-46.61	309.87	1.55	-45.06
COC[C@H](NS(=O)(=O)C1=CC=C(C#N)C(Br)=C1)C(=O)[O-]	REAL300017195516	0	30	-1.0	-41.32	306.71	2.29	-39.03
COC[C@H](NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1C)C(=O)[O-]	REAL300017195517	0	36	-1.0	-44.30	325.52	1.96	-42.34
COC[C@H](NS(=O)(=O)C1=C(C)C(Cl)=C(C(=O)OC)S1)C(=O)[O-]	REAL300017195518	0	35	-1.0	-39.06	333.63	1.84	-37.22
COC[C@H](NS(=O)(=O)C1=CC=C(NC(C)=O)C(F)=C1)C(=O)[O-]	REAL300017195519	0	36	-1.0	-48.92	329.28	0.43	-48.49
COC[C@H](NS(=O)(=O)C1=CC(OC)=C(OC)C=C1Cl)C(=O)[O-]	REAL300017195520	0	37	-1.0	-46.51	339.48	1.21	-45.30
COC[C@H](NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1)C(=O)[O-]	REAL300017195521	0	33	-1.0	-48.02	313.58	1.06	-46.96
COC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1)C(=O)[O-]	REAL300017195522	0	32	-1.0	-41.81	312.43	2.48	-39.33
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1C	REAL300017195523	0	40	-1.0	-46.75	359.46	-1.49	-48.24
CCOC(=O)C1=CC2=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=CC=C2S1	REAL300017195524	0	41	-1.0	-47.71	382.73	4.46	-43.25
COC[C@H](NS(=O)(=O)C1=CC=C(OC)C=C1Br)C(=O)[O-]	REAL300017195525	0	33	-1.0	-46.95	314.54	1.43	-45.52
COC[C@H](NS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1)C(=O)[O-]	REAL300017195526	0	34	-1.0	-57.21	322.97	-2.99	-60.20
COC[C@H](NS(=O)(=O)C1=CC2=C(C=C1C)OCO2)C(=O)[O-]	REAL300017195527	0	35	-1.0	-43.71	301.83	0.65	-43.06
COC[C@H](NS(=O)(=O)C1=CC2=CC(Br)=CC=C2OC1)C(=O)[O-]	REAL300017195528	0	35	-1.0	-43.78	329.29	2.42	-41.36
COC[C@H](NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1OC)C(=O)[O-]	REAL300017195529	0	35	-1.0	-52.57	303.55	2.50	-50.07
COC[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017195530	0	29	-1.0	-52.16	298.11	2.51	-49.65
COC[C@H](NS(=O)(=O)C1=C(C)C=C(F)C=C1C)C(=O)[O-]	REAL300017195531	0	35	-1.0	-43.48	300.67	3.04	-40.44
COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1Br)C(=O)[O-]	REAL300017195532	0	29	-1.0	-42.07	299.83	2.66	-39.41
COC[C@H](NS(=O)(=O)C1=CC2=C(C=C1OC)NC(=O)CO2)C(=O)[O-]	REAL300017195533	0	39	-1.0	-45.46	328.85	-1.27	-46.73
COC[C@H](NS(=O)(=O)C1=CC=CC2=NSN=C21)C(=O)[O-]	REAL300017195534	0	30	-1.0	-49.16	277.70	-0.18	-49.34
COC[C@H](NS(=O)(=O)C1=CC=CC(Br)=C1F)C(=O)[O-]	REAL300017195535	0	29	-1.0	-48.51	282.48	1.74	-46.77
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C(OC)=C1)C(=O)[O-]	REAL300017195536	0	39	-1.0	-48.65	349.93	2.16	-46.49
COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017195537	0	33	-1.0	-48.90	319.11	-1.28	-50.18
CCOC1=CC=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195538	0	36	-1.0	-47.72	319.21	1.66	-46.06
COC[C@H](NS(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2)C(=O)[O-]	REAL300017195539	0	40	-1.0	-52.36	345.07	2.64	-49.72
COC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1)C(=O)[O-]	REAL300017195540	0	33	-1.0	-41.18	324.52	2.63	-38.55
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017195541	0	31	-2.0	-106.53	322.58	2.91	-103.62
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017195542	0	35	-2.0	-106.91	308.57	1.77	-105.14
COC[C@H](NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195543	0	32	-2.0	-117.92	303.46	0.01	-117.91
COC[C@H](NS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017195544	0	35	-2.0	-102.31	328.03	3.27	-99.04
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017195545	0	31	-2.0	-100.27	311.52	2.71	-97.56
COC[C@H](NS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017195546	0	37	-2.0	-100.38	340.14	3.56	-96.82
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F)C(=O)[O-]	REAL300017195547	0	31	-2.0	-102.52	288.35	1.63	-100.89
COC[C@H](NS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017195548	0	34	-2.0	-102.53	318.74	2.76	-99.77
COC[C@H](NS(=O)(=O)C1=CC=C(OC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195549	0	35	-2.0	-117.74	321.94	2.02	-115.72
COC[C@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017195550	0	35	-2.0	-101.41	325.73	2.24	-99.17
COC[C@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017195551	0	35	-2.0	-102.97	331.95	2.31	-100.66
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F)C(=O)[O-]	REAL300017195552	0	31	-2.0	-107.01	289.43	1.65	-105.36
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017195553	0	31	-2.0	-105.19	309.07	2.38	-102.81
COC[C@H](NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017195554	0	34	-2.0	-128.80	309.77	2.30	-126.50
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017195555	0	39	-2.0	-99.28	360.31	3.38	-95.90
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017195556	0	31	-2.0	-99.34	294.70	1.70	-97.64
COC[C@H]([N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017195556	1	30	-3.0	-194.58	301.18	2.34	-192.24
COC[C@H](NS(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195557	0	37	-2.0	-123.17	333.37	3.14	-120.03
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017195558	0	33	-2.0	-101.79	324.52	2.66	-99.13
COC[C@H](NS(=O)(=O)C1=CC(OC)=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017195559	0	35	-2.0	-100.41	337.02	2.62	-97.79
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017195560	0	31	-2.0	-104.61	312.81	2.47	-102.14
COC[C@H](NS(=O)(=O)C1=CC(Br)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195561	0	34	-2.0	-106.86	330.20	3.06	-103.80
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Br)=C1C)C(=O)[O-]	REAL300017195562	0	34	-2.0	-104.74	323.67	3.24	-101.50
COC[C@H](NS(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195563	0	34	-2.0	-119.43	321.40	2.63	-116.80
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F)C(=O)[O-]	REAL300017195564	0	34	-2.0	-104.48	309.32	2.27	-102.21
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl)C(=O)[O-]	REAL300017195565	0	34	-2.0	-111.27	328.77	3.10	-108.17
COC[C@H](NS(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195566	0	34	-2.0	-114.61	325.88	2.91	-111.70
COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017195567	0	34	-2.0	-109.05	320.72	3.07	-105.98
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(OC)C=C1Cl)C(=O)[O-]	REAL300017195568	0	35	-2.0	-115.48	337.03	2.63	-112.85
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F)C(=O)[O-]	REAL300017195569	0	35	-2.0	-103.82	322.24	2.20	-101.62
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195570	0	33	-2.0	-103.53	308.54	3.36	-100.17
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017195571	0	28	-2.0	-108.32	288.81	1.12	-107.20
COC[C@H](NS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017195572	0	34	-2.0	-104.72	318.49	2.77	-101.95
COC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195573	0	33	-2.0	-122.75	323.12	3.07	-119.68
COC[C@H](NS(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C)C(=O)[O-]	REAL300017195574	0	43	-2.0	-122.70	355.03	4.61	-118.09
COC[C@H](NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195575	0	33	-2.0	-119.97	315.73	4.15	-115.82
COC[C@H](NS(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195576	0	40	-2.0	-128.60	343.69	3.57	-125.03
COC[C@H](NS(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195577	0	34	-2.0	-106.61	326.18	2.97	-103.64
COC[C@H](NS(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195578	0	34	-2.0	-105.90	317.49	2.58	-103.32
COC[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195579	0	37	-2.0	-127.67	337.61	4.10	-123.57
COC[C@H](NS(=O)(=O)C1=CC=CC(Cl)=C1C#N)C(=O)[O-]	REAL300017195580	0	30	-1.0	-52.70	302.09	2.09	-50.61
COC[C@H](NS(=O)(=O)C1=CC=C(OC)C(C(=O)N(C)C)=C1)C(=O)[O-]	REAL300017195581	0	43	-1.0	-55.81	370.02	1.21	-54.60
COC[C@H](NS(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017195582	0	37	-1.0	-47.07	341.87	2.54	-44.53
COC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017195583	0	34	-1.0	-43.42	314.99	2.72	-40.70
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017195584	0	43	-1.0	-43.74	382.99	4.03	-39.71
COC[C@H](NS(=O)(=O)C1=CC(C)=CC=C1Br)C(=O)[O-]	REAL300017195585	0	32	-1.0	-46.63	306.49	2.79	-43.84
COC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=CO1)C(=O)[O-]	REAL300017195586	0	32	-1.0	-48.75	307.75	0.18	-48.57
COC[C@H]([N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1)C(=O)[O-]	REAL300017195586	1	31	-2.0	-125.38	305.94	-0.22	-125.60
COC[C@H](NS(=O)(=O)C1=CN(C2=CC=CC=C2OC)N=C1)C(=O)[O-]	REAL300017195587	0	40	-1.0	-56.40	355.84	2.19	-54.21
COC[C@H](NS(=O)(=O)C1=CN=C2C=CSC2=C1)C(=O)[O-]	REAL300017195588	0	31	-1.0	-49.02	300.10	0.90	-48.12
COC[C@H](NS(=O)(=O)C1=CC=C(N(C)C(C)=O)C=C1)C(=O)[O-]	REAL300017195589	0	39	-1.0	-51.51	344.43	2.05	-49.46
COC[C@H](NS(=O)(=O)C1=CC=C(C)C(NC(C)=O)=C1)C(=O)[O-]	REAL300017195590	0	39	-1.0	-60.51	342.97	1.21	-59.30
COC[C@H](NS(=O)(=O)CC1=NOC2=CC=CC=C21)C(=O)[O-]	REAL300017195591	0	34	-1.0	-48.68	310.80	1.38	-47.30
COC[C@H](NS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2)C(=O)[O-]	REAL300017195592	0	35	-1.0	-49.00	314.86	-0.98	-49.98
COC[C@H](NS(=O)(=O)C1=CC=C2CCCN(C)C2=C1)C(=O)[O-]	REAL300017195593	0	41	-1.0	-50.59	342.32	1.97	-48.62
COC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1)C(=O)[O-]	REAL300017195594	0	31	-1.0	-44.77	302.82	0.66	-44.11
COC[C@H](NS(=O)(=O)C1=CC(C)=CC=C1Cl)C(=O)[O-]	REAL300017195595	0	32	-1.0	-57.07	303.09	2.62	-54.45
COC[C@H](NS(=O)(=O)C1=C(OC)C=CC=C1OC)C(=O)[O-]	REAL300017195596	0	37	-1.0	-53.47	321.30	1.95	-51.52
COC[C@H](NS(=O)(=O)C1=CN=C(Cl)C(C)=C1)C(=O)[O-]	REAL300017195597	0	31	-1.0	-44.26	298.75	0.63	-43.63
COC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1)C(=O)[O-]	REAL300017195598	0	35	-1.0	-46.64	319.49	0.48	-46.16
COC[C@H](NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017195599	0	28	-1.0	-44.01	289.03	1.20	-42.81
COC[C@H](NS(=O)(=O)C1=CC=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017195600	0	38	-1.0	-47.04	341.09	3.07	-43.97
COC[C@H](NS(=O)(=O)C1=CC(OC)=CC(OC)=C1)C(=O)[O-]	REAL300017195601	0	37	-1.0	-50.15	326.84	0.04	-50.11
COC[C@H](NS(=O)(=O)C1=CC(C#N)=CC=C1Cl)C(=O)[O-]	REAL300017195602	0	30	-1.0	-57.54	302.45	2.35	-55.19
COC[C@H](NS(=O)(=O)C1=CC=C2C(=C1)N=CN2C)C(=O)[O-]	REAL300017195603	0	35	-1.0	-54.55	316.13	2.79	-51.76
COC[C@H](NS(=O)(=O)C1=C(C)C=CC2=CC=CN=C21)C(=O)[O-]	REAL300017195604	0	37	-1.0	-52.74	314.64	3.01	-49.73
CCC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1CC	REAL300017195605	0	41	-1.0	-48.12	345.17	3.98	-44.14
COC[C@H](NS(=O)(=O)C1=C(C)C=C([N+](=O)[O-])C=C1C)C(=O)[O-]	REAL300017195606	0	37	-1.0	-42.81	323.17	3.67	-39.14
COC[C@H](NS(=O)(=O)C1=CC=CC(C)=C1Cl)C(=O)[O-]	REAL300017195607	0	32	-1.0	-57.23	300.24	2.53	-54.70
COC[C@H](NS(=O)(=O)C1=C(C)OC(C(=O)OC)=C1)C(=O)[O-]	REAL300017195608	0	35	-1.0	-45.40	323.55	0.88	-44.52
COC[C@H](NS(=O)(=O)C1=CC(Cl)=CN=C1N)C(=O)[O-]	REAL300017195609	0	30	-1.0	-42.92	290.69	-0.73	-43.65
COC[C@H](NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1)C(=O)[O-]	REAL300017195610	0	35	-1.0	-51.27	311.54	3.26	-48.01
COC[C@H](NS(=O)(=O)C1=CSN=C1C(=O)OC)C(=O)[O-]	REAL300017195611	0	31	-1.0	-50.31	300.47	0.28	-50.03
COC[C@H]([N-]S(=O)(=O)C1=C(C(=O)OC)N=CS1)C(=O)[O-]	REAL300017195612	0	30	-2.0	-129.78	306.11	-1.19	-130.97
COC[C@H](NS(=O)(=O)C1=C(C(=O)OC)N=CS1)C(=O)[O-]	REAL300017195612	1	31	-1.0	-50.01	302.91	-0.23	-50.24
COC[C@H](NS(=O)(=O)C1=CC(C)=C(F)C(C)=C1)C(=O)[O-]	REAL300017195613	0	35	-1.0	-44.72	315.14	2.75	-41.97
COC[C@H](NS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1)C(=O)[O-]	REAL300017195614	0	37	-1.0	-57.71	325.78	-0.15	-57.86
COC[C@H](NS(=O)(=O)N1CCC2(CC1)OCCO2)C(=O)[O-]	REAL300017195615	0	40	-1.0	-46.82	331.81	-0.48	-47.30
COC[C@H](NS(=O)(=O)C1=CN(C)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017195616	0	36	-1.0	-49.65	327.36	1.50	-48.15
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)C(C)C)C=C1)C(=O)[O-]	REAL300017195617	0	40	-1.0	-46.45	350.72	3.25	-43.20
COC[C@H](NS(=O)(=O)CC1=CC(Cl)=CC=C1F)C(=O)[O-]	REAL300017195618	0	32	-1.0	-46.53	312.57	2.64	-43.89
COC[C@H](NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1)C(=O)[O-]	REAL300017195619	0	32	-1.0	-42.64	313.03	2.66	-39.98
COC[C@H](NS(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017195620	0	29	-1.0	-47.12	283.56	2.22	-44.90
COC[C@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017195620	1	28	-2.0	-141.73	277.02	2.44	-139.29
COC[C@H](NS(=O)(=O)C1=CN=C(Cl)C(OC)=C1)C(=O)[O-]	REAL300017195621	0	32	-1.0	-44.66	308.95	-0.61	-45.27
COC[C@H](NS(=O)(=O)CC1=CC(C#N)=CC=C1F)C(=O)[O-]	REAL300017195622	0	33	-1.0	-47.61	316.68	2.51	-45.10
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)OC)N=C1)C(=O)[O-]	REAL300017195623	0	34	-1.0	-45.74	316.93	0.24	-45.50
COC[C@H](NS(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017195624	0	28	-1.0	-46.42	283.68	0.73	-45.69
COC[C@H]([N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017195624	1	27	-2.0	-125.26	285.05	0.48	-124.78
COCC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1	REAL300017195625	0	36	-1.0	-48.25	321.27	1.12	-47.13
COC[C@H](NS(=O)(=O)C1=CC=C(C#N)C=C1OC)C(=O)[O-]	REAL300017195626	0	34	-1.0	-42.39	298.91	1.91	-40.48
COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1)C(=O)[O-]	REAL300017195627	0	35	-1.0	-45.60	339.62	2.59	-43.01
COC[C@H](NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2)C(=O)[O-]	REAL300017195628	0	32	-1.0	-56.04	312.90	-0.50	-56.54
CCOC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=N1	REAL300017195629	0	35	-1.0	-46.71	317.14	-0.96	-47.67
COC[C@H](NS(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017195630	0	38	-1.0	-56.27	351.23	-0.40	-56.67
COC[C@H](NS(=O)(=O)C1=CC=C(F)C(NC(C)=O)=C1)C(=O)[O-]	REAL300017195631	0	36	-1.0	-50.87	329.87	0.44	-50.43
COC[C@H](NS(=O)(=O)C1=CC=C2CCCN(C(C)=O)C2=C1)C(=O)[O-]	REAL300017195632	0	43	-1.0	-60.15	359.15	3.03	-57.12
COC[C@H](NS(=O)(=O)C1=CC=CC2=C1OCO2)C(=O)[O-]	REAL300017195633	0	32	-1.0	-46.51	276.53	-0.20	-46.71
COC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C)C(=O)[O-]	REAL300017195634	0	35	-1.0	-41.67	319.17	3.25	-38.42
CCN(CC)S(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195635	0	46	-1.0	-51.84	402.99	1.11	-50.73
COC[C@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1OC)C(=O)[O-]	REAL300017195636	0	39	-1.0	-49.27	338.92	-0.98	-50.25
COC[C@H](NS(=O)(=O)C1=CC=C2CCN(C(C)=O)CCC2=C1)C(=O)[O-]	REAL300017195637	0	46	-1.0	-50.23	379.65	3.36	-46.87
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017195638	0	38	-1.0	-46.28	351.12	2.87	-43.41
COC[C@H](NS(=O)(=O)C1=CC(C(C)C)=CC=C1Cl)C(=O)[O-]	REAL300017195639	0	38	-1.0	-56.49	341.61	3.92	-52.57
COC[C@H](NS(=O)(=O)C1=CSC2=CC=CC=C12)C(=O)[O-]	REAL300017195640	0	32	-1.0	-48.43	305.26	2.74	-45.69
COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017195641	0	32	-1.0	-42.74	304.15	3.31	-39.43
COCCNC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195642	0	43	-1.0	-53.86	379.40	-0.37	-54.23
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195643	0	42	-1.0	-46.33	354.72	3.08	-43.25
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=CC=C1C	REAL300017195644	0	41	-1.0	-45.68	358.89	3.50	-42.18
CCOC(=O)CC1=CC=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195645	0	41	-1.0	-49.65	366.93	3.78	-45.87
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1OC	REAL300017195646	0	40	-1.0	-52.64	362.54	1.23	-51.41
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C(F)C=C1C	REAL300017195647	0	41	-1.0	-45.48	352.56	3.19	-42.29
COC[C@H](NS(=O)(=O)CCC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300017195648	0	35	-1.0	-43.74	325.67	3.34	-40.40
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195649	0	38	-1.0	-46.78	336.54	2.64	-44.14
COC[C@H](NS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017195650	0	39	-1.0	-49.25	342.30	4.83	-44.42
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1	REAL300017195651	0	43	-1.0	-50.15	385.34	-0.81	-50.96
COC[C@H](NS(=O)(=O)CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017195652	0	32	-1.0	-46.44	304.05	2.62	-43.82
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=CN1C	REAL300017195653	0	41	-1.0	-47.96	368.20	2.60	-45.36
COC[C@H](NS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017195654	0	33	-1.0	-46.43	313.58	2.27	-44.16
COC[C@H](NS(=O)(=O)C1=CC=C(C(F)F)C=C1)C(=O)[O-]	REAL300017195655	0	32	-1.0	-47.32	300.29	2.28	-45.04
COC[C@H](NS(=O)(=O)C1=CC=C(Cl)N=C1C)C(=O)[O-]	REAL300017195656	0	31	-1.0	-44.10	291.37	0.82	-43.28
COC[C@H](NS(=O)(=O)C1=C(Br)N(C)C(C)=N1)C(=O)[O-]	REAL300017195657	0	32	-1.0	-54.28	304.13	1.31	-52.97
COC[C@H]([N-]S(=O)(=O)C1=C(Br)N(C)C(C)=N1)C(=O)[O-]	REAL300017195657	1	31	-2.0	-140.15	307.76	0.43	-139.72
COC[C@H](NS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017195658	0	30	-1.0	-42.39	291.24	0.30	-42.09
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195659	0	42	-1.0	-55.56	361.82	2.30	-53.26
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C=C1F)C(=O)[O-]	REAL300017195660	0	35	-1.0	-50.22	315.76	1.74	-48.48
COC[C@H](NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1OC)C(=O)[O-]	REAL300017195661	0	40	-1.0	-53.23	350.27	0.74	-52.49
COC[C@H](NS(=O)(=O)C1=CC=C(C)C(C(=O)OC(C)C)=C1)C(=O)[O-]	REAL300017195662	0	44	-1.0	-46.56	380.78	4.26	-42.30
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1	REAL300017195663	0	41	-1.0	-53.97	369.85	0.61	-53.36
COC[C@H](NS(=O)(=O)CC1(C(=O)OC)CCCC1)C(=O)[O-]	REAL300017195664	0	41	-1.0	-44.88	339.46	2.46	-42.42
COCC1=CC(Cl)=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195665	0	36	-1.0	-44.05	339.66	1.67	-42.38
COC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C)=C1)C(=O)[O-]	REAL300017195666	0	35	-1.0	-42.52	320.61	2.90	-39.62
COC[C@H](NS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C(=O)[O-]	REAL300017195667	0	40	-1.0	-45.85	373.52	4.78	-41.07
COC[C@H](NS(=O)(=O)C1=CC=CC(CC(=O)OC)=C1)C(=O)[O-]	REAL300017195668	0	38	-1.0	-49.94	345.05	2.85	-47.09
COC[C@H](NS(=O)(=O)CCC1=CC=CC=C1Br)C(=O)[O-]	REAL300017195669	0	35	-1.0	-46.19	327.08	3.31	-42.88
COC[C@H](NS(=O)(=O)CC1(C(=O)OC)CCC1)C(=O)[O-]	REAL300017195670	0	38	-1.0	-45.98	329.53	1.78	-44.20
COC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)S1)C(=O)[O-]	REAL300017195671	0	29	-1.0	-41.37	298.76	1.60	-39.77
COC[C@H](NS(=O)(=O)C1=CC=C(C)C(I)=C1)C(=O)[O-]	REAL300017195672	0	32	-1.0	-43.86	311.54	3.03	-40.83
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195673	0	42	-1.0	-48.65	377.95	1.78	-46.87
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195674	0	45	-1.0	-48.52	399.81	2.71	-45.81
COC[C@H](NS(=O)(=O)CC1(C(=O)OC)CCCCC1)C(=O)[O-]	REAL300017195675	0	44	-1.0	-45.77	353.59	2.89	-42.88
COC[C@H](NS(=O)(=O)C1=C(OC)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017195676	0	37	-1.0	-50.43	337.69	2.42	-48.01
COC[C@H]([N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195677	0	30	-2.0	-151.05	289.32	0.58	-150.47
COC[C@H](NS(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195677	1	31	-1.0	-52.63	289.41	0.18	-52.45
COC[C@H](NS(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1)C(=O)[O-]	REAL300017195678	0	42	-1.0	-54.70	367.92	5.26	-49.44
COC[C@H](NS(=O)(=O)CC1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017195679	0	32	-1.0	-45.35	318.99	3.06	-42.29
COC[C@H](NS(=O)(=O)CC1=CC=CC(F)=C1Br)C(=O)[O-]	REAL300017195680	0	32	-1.0	-45.91	309.86	2.65	-43.26
COC[C@H](NS(=O)(=O)C1=C(Br)C=CC(OC)=C1F)C(=O)[O-]	REAL300017195681	0	33	-1.0	-49.47	314.66	1.62	-47.85
COC[C@H]([N-]S(=O)(=O)C1=C(Br)C=CC(OC)=C1F)C(=O)[O-]	REAL300017195681	1	32	-2.0	-136.54	308.07	1.89	-134.65
COC[C@H](NS(=O)(=O)CC1=C(C)C=C(C#N)C=C1C)C(=O)[O-]	REAL300017195682	0	39	-1.0	-42.59	339.44	3.57	-39.02
COC[C@H](NS(=O)(=O)C=CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017195683	0	33	-1.0	-47.81	314.25	3.03	-44.78
COC[C@H](NS(=O)(=O)CCCC1=CC=CC=C1)C(=O)[O-]	REAL300017195684	0	38	-1.0	-43.61	330.44	3.61	-40.00
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017195685	0	31	-2.0	-99.04	300.14	1.72	-97.32
COC[C@H]([N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017195685	1	30	-3.0	-182.50	310.67	1.74	-180.76
COC[C@H](NS(=O)(=O)C1=C(C)OC(C(N)=O)=C1)C(=O)[O-]	REAL300017195686	0	33	-1.0	-46.77	305.23	-3.07	-49.84
COC[C@H](NS(=O)(=O)C1=CC(CC(=O)[O-])=CC(OC)=C1OC)C(=O)[O-]	REAL300017195687	0	42	-2.0	-121.29	374.62	2.56	-118.73
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC)C(=O)[O-]	REAL300017195688	0	35	-2.0	-106.95	308.57	1.79	-105.16
COC[C@H](NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017195689	0	31	-2.0	-128.05	287.64	1.60	-126.45
CCCC1=CC=CC=C1S(=O)(=O)N[C@@H](COC)C(=O)[O-]	REAL300017195690	0	38	-1.0	-44.43	317.17	3.84	-40.59
COC[C@H](NS(=O)(=O)CC1=NOC2=C1CCCC2)C(=O)[O-]	REAL300017195691	0	38	-1.0	-49.06	325.98	2.05	-47.01
COC[C@H](NS(=O)(=O)C1=CSC=C1C(F)F)C(=O)[O-]	REAL300017195692	0	29	-1.0	-45.25	278.41	1.49	-43.76
COC[C@H](NS(=O)(=O)CCC1=CC=CC(F)=C1)C(=O)[O-]	REAL300017195693	0	35	-1.0	-45.11	318.34	2.95	-42.16
COC[C@H](NS(=O)(=O)C1=C(C)N(CC2=CC=CC=C2)N=C1C)C(=O)[O-]	REAL300017195694	0	45	-1.0	-49.60	379.58	4.19	-45.41
COC[C@H](NS(=O)(=O)C1=CC=CC2=CC=NC=C21)C(=O)[O-]	REAL300017195695	0	34	-1.0	-52.20	304.12	1.94	-50.26
COC[C@H](NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCN2C(C)=O)C(=O)[O-]	REAL300017195696	0	49	-1.0	-59.67	393.56	3.83	-55.84
COC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=CN1C)C(=O)[O-]	REAL300017195697	0	36	-1.0	-53.31	329.52	1.61	-51.70
COC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1)C(=O)[O-]	REAL300017195698	0	43	-1.0	-45.62	363.42	1.51	-44.11
COC[C@H](NS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1)C(=O)[O-]	REAL300017195699	0	44	-1.0	-60.42	376.88	4.05	-56.37
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C21	REAL300017195700	0	43	-1.0	-63.73	368.92	3.36	-60.37
COC[C@H](NS(=O)(=O)C1=CC=C(OC2=CC=C(SC)C=C2)C=C1)C(=O)[O-]	REAL300017195701	0	44	-1.0	-48.80	397.02	5.28	-43.52
COC[C@H](NS(=O)(=O)C1=CN(C2CCC2)N=C1)C(=O)[O-]	REAL300017195702	0	36	-1.0	-49.69	317.76	1.12	-48.57
COC[C@H](NS(=O)(=O)C1=CC=NN1C1CCC1)C(=O)[O-]	REAL300017195703	0	36	-1.0	-47.85	313.33	1.40	-46.45
COC[C@H](NS(=O)(=O)C1=CC=NN1CC1CCC1)C(=O)[O-]	REAL300017195704	0	39	-1.0	-46.69	334.99	1.93	-44.76
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195705	0	33	-3.0	-196.54	324.73	2.57	-193.97
COC[C@H](NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1O)C(=O)[O-]	REAL300017195706	0	35	-2.0	-125.94	311.29	0.94	-125.00
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-])C(=O)[O-]	REAL300017195707	0	31	-3.0	-199.67	288.50	0.61	-199.06
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O)C(=O)[O-]	REAL300017195707	1	32	-2.0	-106.59	305.96	-0.28	-106.87
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1)C(=O)[O-]	REAL300017195708	0	30	-2.0	-100.20	283.32	0.92	-99.28
COC[C@H](NS(=O)(=O)C1=C(C)NN=C1C(=O)[O-])C(=O)[O-]	REAL300017195709	0	31	-2.0	-127.90	287.00	-0.29	-128.19
COC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1C)C(=O)[O-]	REAL300017195710	0	34	-2.0	-108.23	308.78	2.60	-105.63
COC[C@H](NS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195711	0	28	-2.0	-102.81	280.39	0.43	-102.38
COC[C@H](NS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1)C(=O)[O-]	REAL300017195712	0	35	-1.0	-48.93	334.70	2.35	-46.58
COC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)COC2=C1)C(=O)[O-]	REAL300017195713	0	35	-1.0	-46.77	318.58	-1.32	-48.09
COC[C@H]([N-]S(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017195714	0	25	-2.0	-125.81	267.81	-0.28	-126.09
COC[C@H](NS(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017195714	1	26	-1.0	-46.57	268.76	0.16	-46.41
COC[C@H](NS(=O)(=O)C1=CN=C2CCCCN12)C(=O)[O-]	REAL300017195715	0	36	-1.0	-50.09	307.39	1.36	-48.73
COC[C@H](NS(=O)(=O)C1=CC(F)=C(OC)C(F)=C1)C(=O)[O-]	REAL300017195716	0	33	-1.0	-44.14	313.73	0.98	-43.16
COC[C@H](NS(=O)(=O)C1=CC(F)=C(OC)C=C1F)C(=O)[O-]	REAL300017195717	0	33	-1.0	-44.39	295.63	0.43	-43.96
CCCCCOC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1C(C)C	REAL300017195718	0	54	-1.0	-46.36	440.66	6.00	-40.36
COC[C@H](NS(=O)(=O)C1=CC(C)=C(OC)C=C1C(C)C)C(=O)[O-]	REAL300017195719	0	45	-1.0	-46.62	366.61	3.43	-43.19
COC[C@H](NS(=O)(=O)C1=CC(F)=CC=C1OC(C)C)C(=O)[O-]	REAL300017195720	0	39	-1.0	-45.76	340.00	2.85	-42.91
CCOCCOC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1C(C)C	REAL300017195721	0	52	-1.0	-50.27	431.65	3.86	-46.41
COC[C@H](NS(=O)(=O)C1=CC=CC2=C1OC(C)C2)C(=O)[O-]	REAL300017195722	0	37	-1.0	-48.20	306.28	1.87	-46.33
COC[C@H](NS(=O)(=O)C1=CN=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017195723	0	37	-1.0	-46.37	336.54	1.11	-45.26
COC[C@H](NS(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1)C(=O)[O-]	REAL300017195724	0	37	-1.0	-46.69	336.31	3.63	-43.06
COC[C@H](NS(=O)(=O)C1=C(F)C=CC(F)=C1OC)C(=O)[O-]	REAL300017195725	0	33	-1.0	-47.08	302.24	2.05	-45.03
COC[C@H]([N-]S(=O)(=O)C1=C(F)C=CC(F)=C1OC)C(=O)[O-]	REAL300017195725	1	32	-2.0	-132.35	302.47	1.72	-130.63
COC[C@H](NS(=O)(=O)C1=C(C)SC(C)=C1Br)C(=O)[O-]	REAL300017195726	0	32	-1.0	-44.45	309.55	2.75	-41.70
COC[C@H](NS(=O)(=O)C1=C(Cl)C=C(C)C=C1Br)C(=O)[O-]	REAL300017195727	0	32	-1.0	-45.37	313.02	3.45	-41.92
COC[C@H](NS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CCC2C)C(=O)[O-]	REAL300017195728	0	46	-1.0	-59.76	374.84	3.43	-56.33
COC[C@H](NS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2)C(=O)[O-]	REAL300017195729	0	35	-1.0	-50.38	318.32	1.94	-48.44
COC[C@H](NS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CC2C)C(=O)[O-]	REAL300017195730	0	43	-1.0	-46.38	363.33	2.87	-43.51
COC[C@H](NS(=O)(=O)C1=CC(Br)=NN1C)C(=O)[O-]	REAL300017195731	0	29	-1.0	-45.06	290.06	-0.46	-45.52
COC[C@H](NS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017195732	0	31	-1.0	-43.21	302.00	0.58	-42.63
COC[C@H](NS(=O)(=O)C1=C2N=CC=CN2N=C1C)C(=O)[O-]	REAL300017195733	0	34	-1.0	-60.11	308.47	1.02	-59.09
COC[C@H](NS(=O)(=O)C1=CNC2=CC(Br)=CC=C21)C(=O)[O-]	REAL300017195734	0	33	-1.0	-48.13	308.40	1.48	-46.65
COC[C@H](NS(=O)(=O)C1=CC2=NON=C2C=C1)C(=O)[O-]	REAL300017195735	0	30	-1.0	-42.79	281.07	0.18	-42.61
COC[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2S1)C(=O)[O-]	REAL300017195736	0	32	-1.0	-49.40	306.70	2.88	-46.52
COC[C@H](NS(=O)(=O)C1=CNC2=C(Br)C=CC=C12)C(=O)[O-]	REAL300017195737	0	33	-1.0	-46.81	308.45	1.48	-45.33
COC[C@H](NS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12)C(=O)[O-]	REAL300017195738	0	32	-1.0	-55.69	309.82	1.04	-54.65
COC[C@H](NS(=O)(=O)C1=CC(C2CC2)=NN1C)C(=O)[O-]	REAL300017195739	0	36	-1.0	-49.06	318.59	1.18	-47.88
COC[C@H](NS(=O)(=O)C1=C(C)C=C(C)C(F)=C1C)C(=O)[O-]	REAL300017195740	0	38	-1.0	-45.92	320.62	3.68	-42.24
COC[C@H](NS(=O)(=O)C1=CC=CC(OC)=C1OC)C(=O)[O-]	REAL300017195741	0	37	-1.0	-51.75	324.08	1.24	-50.51
COC[C@H](NS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1)C(=O)[O-]	REAL300017195742	0	38	-1.0	-59.50	336.43	-1.35	-60.85
COC[C@H](NS(=O)(=O)C1=CC=C(Br)C(C#N)=C1)C(=O)[O-]	REAL300017195743	0	30	-1.0	-43.18	308.63	2.31	-40.87
COC[C@H](NS(=O)(=O)C1=C(F)C=CC(OC)=C1OC)C(=O)[O-]	REAL300017195744	0	37	-1.0	-52.92	326.61	1.74	-51.18
COC[C@H]([N-]S(=O)(=O)C1=CC(C(=O)OC)=C(Br)O1)C(=O)[O-]	REAL300017195745	0	31	-2.0	-124.85	319.61	1.04	-123.81
COC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=C(Br)O1)C(=O)[O-]	REAL300017195745	1	32	-1.0	-45.88	326.50	0.81	-45.07
COC[C@H](NS(=O)(=O)C1=CC=C(I)S1)C(=O)[O-]	REAL300017195746	0	26	-1.0	-42.87	288.26	1.61	-41.26
COC[C@H](NS(=O)(=O)C1=CN(C)N=C1C1CCCC1)C(=O)[O-]	REAL300017195747	0	42	-1.0	-49.59	353.04	2.27	-47.32
COC[C@H](NS(=O)(=O)C1=C(C#N)SC2=CC=CC=C21)C(=O)[O-]	REAL300017195748	0	33	-1.0	-47.12	317.09	3.31	-43.81
COC[C@H](NS(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195749	0	35	-2.0	-109.23	338.44	2.51	-106.72
COC[C@H](NS(=O)(=O)C1=CN(C)N=C1C1CC1)C(=O)[O-]	REAL300017195750	0	36	-1.0	-50.20	323.70	1.25	-48.95
COC[C@H](NC(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017195751	0	31	-1.0	-55.83	300.81	5.23	-50.60
COC[C@H](NS(=O)(=O)C1=CC=C(OC(F)F)C=C1)C(=O)[O-]	REAL300017195752	0	33	-1.0	-49.15	307.36	1.00	-48.15
COC[C@H](NS(=O)(=O)C1=CNC2=CC=C(Br)C=C21)C(=O)[O-]	REAL300017195753	0	33	-1.0	-49.32	308.06	1.44	-47.88
COC[C@H](NS(=O)(=O)C1=C(F)C=CC2=C1OCO2)C(=O)[O-]	REAL300017195754	0	32	-1.0	-49.95	295.28	0.61	-49.34
COC[C@H]([N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2)C(=O)[O-]	REAL300017195754	1	31	-2.0	-137.42	295.48	0.28	-137.14
COC[C@H](NS(=O)(=O)C1=C2N=NN(C)C2=CC=C1)C(=O)[O-]	REAL300017195755	0	34	-1.0	-58.96	299.61	-0.18	-59.14
COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-])C(=O)[O-]	REAL300017195756	0	29	-2.0	-109.01	292.86	1.09	-107.92
COC[C@H](NS(=O)(=O)C1=CC(Br)=C(C)C=C1C)C(=O)[O-]	REAL300017195757	0	35	-1.0	-43.76	320.49	3.47	-40.29
COC[C@H](NS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1)C(=O)[O-]	REAL300017195758	0	35	-1.0	-43.62	335.98	2.54	-41.08
COC[C@H](NS(=O)(=O)C1=C2C=COC2=C(F)C=C1)C(=O)[O-]	REAL300017195759	0	32	-1.0	-48.40	302.48	1.74	-46.66
COC[C@H](NS(=O)(=O)C1=CN(C)N=C1C1CCC1)C(=O)[O-]	REAL300017195760	0	39	-1.0	-49.49	338.49	1.75	-47.74
COC[C@H](NS(=O)(=O)C1=CC(C(C)C)=CC=C1C(C)C)C(=O)[O-]	REAL300017195761	0	47	-1.0	-45.28	374.70	5.21	-40.07
COC[C@H](NS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1)C(=O)[O-]	REAL300017195762	0	35	-1.0	-43.30	339.06	3.31	-39.99
COC[C@H](NS(=O)(=O)C1=CN(CC2CCC2)N=C1)C(=O)[O-]	REAL300017195763	0	39	-1.0	-49.80	342.08	2.06	-47.74
COC[C@H](NS(=O)(=O)C1=C(C2CC2)C=CS1)C(=O)[O-]	REAL300017195764	0	33	-1.0	-45.30	293.61	2.15	-43.15
COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1)C(=O)[O-]	REAL300017195765	0	40	-1.0	-42.45	343.82	4.29	-38.16
COC[C@H](NS(=O)(=O)C1=CC=C(C(C)(C)C(N)=O)C=C1)C(=O)[O-]	REAL300017195766	0	42	-1.0	-53.27	357.92	-0.18	-53.45
COC[C@H](NS(=O)(=O)C1=C(OC)C=CC2=CC=CN=C21)C(=O)[O-]	REAL300017195767	0	38	-1.0	-60.08	332.62	2.64	-57.44
CCCC1=CC=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195768	0	38	-1.0	-46.53	332.49	3.63	-42.90
COC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=NN1C)C(=O)[O-]	REAL300017195769	0	35	-1.0	-48.97	324.14	-0.22	-49.19
COC[C@H](NS(=O)(=O)C1=CC(F)=CC=C1C#N)C(=O)[O-]	REAL300017195770	0	30	-1.0	-48.00	293.21	1.73	-46.27
COC[C@H](NS(=O)(=O)C1=C2CCCC2=NN1C)C(=O)[O-]	REAL300017195771	0	36	-1.0	-48.96	310.49	0.92	-48.04
COC[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017195772	0	33	-1.0	-40.99	324.54	2.76	-38.23
COC[C@H](NS(=O)(=O)C1=CC2=CC=C(C(=O)OC)C=C2C=C1)C(=O)[O-]	REAL300017195773	0	41	-1.0	-49.09	368.78	4.33	-44.76
COC[C@H](NS(=O)(=O)C1=CC=CC(C(F)(F)CC(F)(F)F)=C1)C(=O)[O-]	REAL300017195774	0	38	-1.0	-47.69	357.12	4.01	-43.68
COC[C@H](NS(=O)(=O)C1=CC=NN1C(C)(C)C)C(=O)[O-]	REAL300017195775	0	38	-1.0	-46.38	311.60	1.30	-45.08
COC[C@H](NS(=O)(=O)C1=CN(C(C)(C)C)N=C1)C(=O)[O-]	REAL300017195776	0	38	-1.0	-48.95	332.59	1.13	-47.82
COC[C@H](NS(=O)(=O)C1=CNN=C1C1CCC1)C(=O)[O-]	REAL300017195777	0	36	-1.0	-47.48	316.49	0.44	-47.04
COC[C@H](NS(=O)(=O)C1=CN=C(C(F)(F)F)C(C)=C1)C(=O)[O-]	REAL300017195778	0	34	-1.0	-43.75	319.02	1.23	-42.52
COC[C@H](NS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017195779	0	32	-1.0	-41.88	313.57	2.49	-39.39
COC[C@H](NS(=O)(=O)C1=C(C(F)(F)F)SC=C1)C(=O)[O-]	REAL300017195780	0	29	-1.0	-43.36	283.47	1.76	-41.60
COC[C@H](NS(=O)(=O)C1=CSC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017195781	0	29	-1.0	-41.23	299.60	1.54	-39.69
COC[C@H](NS(=O)(=O)N1CCC(F)(F)CC1)C(=O)[O-]	REAL300017195782	0	34	-1.0	-44.85	297.11	0.66	-44.19
COC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1)C(=O)[O-]	REAL300017195783	0	32	-1.0	-41.55	320.00	2.84	-38.71
COC[C@H](NS(=O)(=O)C1=CC=CC=C1C(F)F)C(=O)[O-]	REAL300017195784	0	32	-1.0	-46.63	284.63	2.59	-44.04
CCCC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195785	0	40	-1.0	-51.63	352.68	3.46	-48.17
COC[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2CCC1)C(=O)[O-]	REAL300017195786	0	40	-1.0	-46.17	329.94	4.27	-41.90
COC[C@H](NS(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C)C(=O)[O-]	REAL300017195787	0	39	-1.0	-54.10	348.34	3.10	-51.00
COC[C@H](NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1)C(=O)[O-]	REAL300017195788	0	35	-1.0	-43.91	324.73	2.32	-41.59
COC[C@H](NS(=O)(=O)N1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017195789	0	35	-1.0	-47.04	309.49	1.87	-45.17
COC[C@H](NS(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F)C(=O)[O-]	REAL300017195790	0	34	-1.0	-41.59	307.92	1.81	-39.78
COC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)C(F)(F)OC)C=C1)C(=O)[O-]	REAL300017195791	0	39	-1.0	-45.05	364.29	2.19	-42.86
COC[C@H](NS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1)C(=O)[O-]	REAL300017195792	0	38	-1.0	-58.95	341.98	1.41	-57.54
COC[C@H](NS(=O)(=O)C1=CSC=C1C(F)(F)F)C(=O)[O-]	REAL300017195793	0	29	-1.0	-43.69	282.44	1.67	-42.02
COC[C@H](NS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017195794	0	32	-1.0	-42.79	293.84	2.87	-39.92
COC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=C(C)S1)C(=O)[O-]	REAL300017195795	0	35	-1.0	-44.79	332.84	1.76	-43.03
COC[C@H](NS(=O)(=O)C1=CC=C(C2CC2)C=C1F)C(=O)[O-]	REAL300017195796	0	36	-1.0	-48.99	309.16	3.17	-45.82
COC[C@H](NS(=O)(=O)C1=CC2=C(Br)C=NC=C2S1)C(=O)[O-]	REAL300017195797	0	31	-1.0	-42.82	320.58	1.65	-41.17
COC[C@H](NS(=O)(=O)C1=CC=NN1C1CCCC1)C(=O)[O-]	REAL300017195798	0	39	-1.0	-46.79	332.69	2.05	-44.74
CCC(C)N1N=CC=C1S(=O)(=O)N[C@@H](COC)C(=O)[O-]	REAL300017195799	0	38	-1.0	-45.33	319.47	1.08	-44.25
CNC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C1	REAL300017195800	0	38	-1.0	-51.71	339.34	-1.07	-52.78
COC[C@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=CS1)C(=O)[O-]	REAL300017195801	0	32	-1.0	-54.69	320.12	-2.10	-56.79
COC[C@H](NS(=O)(=O)N(C)C1CCCCCC1)C(=O)[O-]	REAL300017195802	0	43	-1.0	-43.27	332.36	2.22	-41.05
COC[C@H](NS(=O)(=O)C1=CC(F)=C(F)C=C1OC)C(=O)[O-]	REAL300017195803	0	33	-1.0	-40.67	292.87	1.35	-39.32
COC[C@H](NS(=O)(=O)C1=CN(C)N=C1C1CCOCC1)C(=O)[O-]	REAL300017195804	0	43	-1.0	-48.53	361.98	0.46	-48.07
COC[C@H](NS(=O)(=O)C1=CC=CC(C(C)(F)F)=C1)C(=O)[O-]	REAL300017195805	0	35	-1.0	-47.18	321.07	2.97	-44.21
COC[C@H](NS(=O)(=O)C1=CC=CC(OC(F)F)=C1)C(=O)[O-]	REAL300017195806	0	33	-1.0	-47.97	307.11	1.01	-46.96
COC[C@H](NS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300017195807	0	44	-1.0	-44.18	363.48	4.10	-40.08
COC[C@H](NS(=O)(=O)C1=C(C)C=C(C)C2=CC=CN=C21)C(=O)[O-]	REAL300017195808	0	40	-1.0	-55.81	339.30	3.78	-52.03
COC[C@H](NS(=O)(=O)N1CCC(C(F)(F)F)CC1)C(=O)[O-]	REAL300017195809	0	37	-1.0	-41.82	323.62	1.54	-40.28
CCOCC1=CC=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195810	0	39	-1.0	-47.04	345.02	2.10	-44.94
COC[C@H](NS(=O)(=O)C1=CC2=C(Br)C=CC=C2S1)C(=O)[O-]	REAL300017195811	0	32	-1.0	-47.41	325.47	3.43	-43.98
COC[C@H](NS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017195812	0	31	-2.0	-128.07	292.24	1.64	-126.43
COC[C@H](NS(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017195813	0	31	-2.0	-106.32	307.38	2.08	-104.24
COC[C@H](NS(=O)(=O)C1=CC(C2=CC=CC=C2)=NN1C)C(=O)[O-]	REAL300017195814	0	39	-1.0	-50.27	347.53	2.63	-47.64
COC[C@H](NS(=O)(=O)C1=CN(C2CCCCC2)N=C1)C(=O)[O-]	REAL300017195815	0	42	-1.0	-50.00	354.49	2.37	-47.63
COC[C@H](NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017195816	0	40	-1.0	-47.78	356.79	4.27	-43.51
COC[C@H](NS(=O)(=O)C1=CC(C)=C(Br)C(C)=C1)C(=O)[O-]	REAL300017195817	0	35	-1.0	-44.59	325.56	3.18	-41.41
CCN1N=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1Cl	REAL300017195818	0	32	-1.0	-43.72	293.37	-0.23	-43.95
COC[C@H](NS(=O)(=O)C=CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017195819	0	33	-1.0	-47.68	318.27	3.12	-44.56
COC[C@H](NS(=O)(=O)C1=CC2=C(SC(C(=O)OC)=C2)S1)C(=O)[O-]	REAL300017195820	0	35	-1.0	-45.38	353.20	2.65	-42.73
COC[C@H]([N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F)C(=O)[O-]	REAL300017195821	0	28	-2.0	-134.05	290.76	2.54	-131.51
COC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C(=O)[O-]	REAL300017195822	0	31	-1.0	-48.90	295.52	0.20	-48.70
COC[C@H]([N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C(=O)[O-]	REAL300017195822	1	30	-2.0	-128.13	301.98	0.92	-127.21
COC[C@H](NS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21)C(=O)[O-]	REAL300017195823	0	34	-1.0	-51.59	324.56	2.60	-48.99
COC[C@H](NS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21)C(=O)[O-]	REAL300017195824	0	34	-1.0	-49.44	316.21	2.26	-47.18
COC[C@H](NS(=O)(=O)C1=CC=C(C)C2=CC=CC=C21)C(=O)[O-]	REAL300017195825	0	38	-1.0	-50.99	326.48	4.31	-46.68
COC[C@H](NS(=O)(=O)C1=C(OC)C=CC(Br)=C1F)C(=O)[O-]	REAL300017195826	0	33	-1.0	-50.77	319.52	2.41	-48.36
COC[C@H]([N-]S(=O)(=O)C1=C(OC)C=CC(Br)=C1F)C(=O)[O-]	REAL300017195826	1	32	-2.0	-142.07	312.79	2.46	-139.61
COC[C@H](NS(=O)(=O)C1=CC=C(OCCF)C=C1)C(=O)[O-]	REAL300017195827	0	36	-1.0	-49.93	326.04	1.78	-48.15
COC[C@H](NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)C(=O)N2C)C(=O)[O-]	REAL300017195828	0	43	-1.0	-45.23	370.33	2.87	-42.36
COC[C@H](NS(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C(=O)[O-]	REAL300017195829	0	29	-1.0	-45.82	282.04	1.63	-44.19
COC[C@H]([N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C(=O)[O-]	REAL300017195829	1	28	-2.0	-129.80	288.48	2.26	-127.54
COC[C@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=C(C)O1)C(=O)[O-]	REAL300017195830	0	35	-1.0	-61.83	331.72	-2.27	-64.10
COC[C@H](NS(=O)(=O)C1=CN(C)N=C1C1=CC=CC=C1)C(=O)[O-]	REAL300017195831	0	39	-1.0	-52.87	339.08	2.74	-50.13
COC[C@H](NS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1)C(=O)[O-]	REAL300017195832	0	35	-1.0	-46.82	329.84	-0.35	-47.17
COC[C@H](NS(=O)(=O)C=CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017195833	0	33	-1.0	-46.26	306.18	2.69	-43.57
COC[C@H](NS(=O)(=O)C=CC1=CC=CC(Br)=C1)C(=O)[O-]	REAL300017195834	0	33	-1.0	-45.12	321.06	3.23	-41.89
COC[C@H](NS(=O)(=O)C=CC1=CC=C(Br)C=C1)C(=O)[O-]	REAL300017195835	0	33	-1.0	-46.00	321.06	3.24	-42.76
COC[C@H](NS(=O)(=O)C1=CC=C(C2CC2)S1)C(=O)[O-]	REAL300017195836	0	33	-1.0	-46.25	310.01	2.72	-43.53
COC[C@H](NS(=O)(=O)N1CCCCC1C(=O)OC)C(=O)[O-]	REAL300017195837	0	40	-1.0	-51.81	328.00	2.01	-49.80
COC[C@H](NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C)C(=O)[O-]	REAL300017195838	0	51	-1.0	-48.51	395.89	5.58	-42.93
COC[C@H](NS(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017195839	0	32	-1.0	-46.07	313.55	2.23	-43.84
COC[C@H](NS(=O)(=O)C(C)=CC1=CC=C(OC)C=C1)C(=O)[O-]	REAL300017195840	0	40	-1.0	-47.81	338.50	2.35	-45.46
COC[C@H](NS(=O)(=O)C1=CC=C(C=CC(=O)OC)C=C1)C(=O)[O-]	REAL300017195841	0	39	-1.0	-47.67	354.78	3.31	-44.36
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=NN1	REAL300017195842	0	35	-1.0	-46.97	322.94	-0.54	-47.51
CCOC(=O)C1=N[N-]C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195842	1	34	-2.0	-113.73	316.23	-0.55	-114.28
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=N[N-]1	REAL300017195842	1	34	-2.0	-113.74	316.40	-0.57	-114.31
COC[C@H](NS(=O)(=O)C1=C(OC)C(OC)=CS1)C(=O)[O-]	REAL300017195843	0	34	-1.0	-46.51	317.47	-0.75	-47.26
COC[C@H](NS(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C(=O)[O-]	REAL300017195844	0	41	-1.0	-47.67	326.02	1.84	-45.83
COC[C@H](NS(=O)(=O)N(C)CCC1=CC=CC=C1)C(=O)[O-]	REAL300017195845	0	40	-1.0	-44.47	348.04	3.35	-41.12
COC[C@H](NC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)[O-]	REAL300017195846	0	40	-1.0	-60.07	342.48	8.28	-51.79
COC[C@H](NC(=O)N1CCC(CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300017195847	0	46	-1.0	-56.54	363.76	7.75	-48.79
COC[C@H](NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-]	REAL300017195848	0	47	-1.0	-57.78	368.53	4.27	-53.51
COC[C@H](NC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C)C(=O)[O-]	REAL300017195849	0	48	-1.0	-57.34	382.40	4.79	-52.55
COC[C@H](NS(=O)(=O)C1=C(F)C=CC(Br)=C1OC)C(=O)[O-]	REAL300017195850	0	33	-1.0	-46.40	316.44	2.62	-43.78
COC[C@H]([N-]S(=O)(=O)C1=C(F)C=CC(Br)=C1OC)C(=O)[O-]	REAL300017195850	1	32	-2.0	-131.05	316.66	2.29	-128.76
COC[C@H](NS(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F)C(=O)[O-]	REAL300017195851	0	33	-1.0	-47.87	315.68	2.21	-45.66
COC[C@H](NS(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1)C(=O)[O-]	REAL300017195852	0	33	-1.0	-47.61	311.68	1.04	-46.57
COC[C@H](NS(=O)(=O)C1=C2C=CC=CC2=NN1C)C(=O)[O-]	REAL300017195853	0	35	-1.0	-50.02	309.59	1.36	-48.66
COC[C@H](NS(=O)(=O)C1=CC=C2C(=C1)C=CN2C)C(=O)[O-]	REAL300017195854	0	36	-1.0	-52.76	321.81	3.19	-49.57
COC[C@H](NS(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F)C(=O)[O-]	REAL300017195855	0	32	-1.0	-47.77	294.24	2.83	-44.94
COC[C@H](NS(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1)C(=O)[O-]	REAL300017195856	0	38	-1.0	-44.25	345.06	1.87	-42.38
COC[C@H](NS(=O)(=O)C1=CC(Cl)=C(Cl)S1)C(=O)[O-]	REAL300017195857	0	26	-1.0	-40.38	293.18	1.51	-38.87
COC[C@H]([N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1)C(=O)[O-]	REAL300017195857	1	25	-2.0	-115.92	291.12	1.14	-114.78
COC[C@H](NS(=O)(=O)C1=C(C)N(C2=CC=CC=C2)N=C1C)C(=O)[O-]	REAL300017195858	0	42	-1.0	-52.53	354.30	3.65	-48.88
COC[C@H](NS(=O)(=O)C1=CC(C)=C2C(=C1)C(C)(C)C(=O)N2C)C(=O)[O-]	REAL300017195859	0	46	-1.0	-46.84	386.53	3.32	-43.52
COC[C@H](NS(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21)C(=O)[O-]	REAL300017195860	0	32	-1.0	-48.29	321.76	2.77	-45.52
COC[C@H](NS(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1)C(=O)[O-]	REAL300017195861	0	34	-1.0	-47.35	318.86	2.08	-45.27
COC[C@H](NS(=O)(=O)N1CCC[C@H]1C(=O)OC)C(=O)[O-]	REAL300017195862	0	37	-1.0	-45.91	324.79	0.86	-45.05
COC[C@H](NS(=O)(=O)C1=C(I)C=CS1)C(=O)[O-]	REAL300017195863	0	26	-1.0	-38.49	273.84	1.08	-37.41
COC[C@H]([N-]S(=O)(=O)C1=C(I)C=CS1)C(=O)[O-]	REAL300017195863	1	25	-2.0	-130.97	279.46	1.71	-129.26
COC[C@H](NS(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017195864	0	40	-1.0	-50.93	358.53	4.33	-46.60
COC[C@H](NS(=O)(=O)C1=CC=CC=C1C(C)(F)F)C(=O)[O-]	REAL300017195865	0	35	-1.0	-48.87	300.27	3.25	-45.62
COC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1)C(=O)[O-]	REAL300017195866	0	34	-1.0	-45.11	322.96	0.00	-45.11
COC[C@H](NS(=O)(=O)C1=CC=C(Cl)C2=NSN=C21)C(=O)[O-]	REAL300017195867	0	30	-1.0	-46.30	296.41	0.28	-46.02
COC[C@H](NS(=O)(=O)C1=CN=C(Cl)C=C1C)C(=O)[O-]	REAL300017195868	0	31	-1.0	-41.43	289.39	0.77	-40.66
C=C(C)COC1=CC=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195869	0	40	-1.0	-48.06	351.19	3.05	-45.01
CCN1C=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C(C2CC2)=N1	REAL300017195870	0	39	-1.0	-50.54	345.17	2.11	-48.43
COC[C@H](NS(=O)(=O)C1=C(C)C=CC2=NSN=C21)C(=O)[O-]	REAL300017195871	0	33	-1.0	-51.21	306.13	0.80	-50.41
COC[C@H](NS(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1)C(=O)[O-]	REAL300017195872	0	35	-1.0	-46.39	330.75	4.20	-42.19
COC[C@H](NS(=O)(=O)N1CCC(OC(C)=O)C1)C(=O)[O-]	REAL300017195873	0	37	-1.0	-45.89	327.04	0.66	-45.23
COC[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017195874	0	39	-1.0	-47.22	359.02	5.35	-41.87
CCC1=CC(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=CC=C1Br	REAL300017195875	0	35	-1.0	-44.38	327.14	3.29	-41.09
COC[C@H](NS(=O)(=O)C1=CC(C)=NN1C1CCCC1)C(=O)[O-]	REAL300017195876	0	42	-1.0	-47.43	352.96	2.57	-44.86
COCCC1=CC=C(OC)C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])=C1	REAL300017195877	0	43	-1.0	-45.87	354.78	2.00	-43.87
COC[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl)C(=O)[O-]	REAL300017195878	0	35	-1.0	-57.07	326.94	4.25	-52.82
COC[C@H](NS(=O)(=O)C1=C2COCCC2=NN1C)C(=O)[O-]	REAL300017195879	0	37	-1.0	-50.04	316.72	-0.93	-50.97
COC[C@H](NS(=O)(=O)C1=CC(Br)=C2OCCOC2=C1)C(=O)[O-]	REAL300017195880	0	35	-1.0	-47.45	331.03	1.22	-46.23
COC[C@H](NS(=O)(=O)N1CCC(COC(C)=O)CC1)C(=O)[O-]	REAL300017195881	0	43	-1.0	-46.83	363.20	2.22	-44.61
COC[C@H](NS(=O)(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)OC)C(=O)[O-]	REAL300017195882	0	43	-1.0	-48.77	374.58	2.11	-46.66
COC[C@H](NS(=O)(=O)N1CCN(CC(F)F)CC1)C(=O)[O-]	REAL300017195883	0	39	-1.0	-48.30	324.19	-1.25	-49.55
COC[C@H](NS(=O)(=O)C1=CC=C(OC)N=C1C)C(=O)[O-]	REAL300017195884	0	35	-1.0	-44.90	304.67	-1.21	-46.11
COC[C@H](NS(=O)(=O)C1=CC(C)=CN=C1OC)C(=O)[O-]	REAL300017195885	0	35	-1.0	-48.58	297.49	-0.50	-49.08
COC[C@H](NS(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1)C(=O)[O-]	REAL300017195886	0	44	-1.0	-47.83	370.00	1.80	-46.03
COC[C@H](NS(=O)(=O)C1=CC(Cl)=CN=C1OC)C(=O)[O-]	REAL300017195887	0	32	-1.0	-44.02	294.88	-0.96	-44.98
COC[C@H](NS(=O)(=O)C1=CN=C(OC)C(C)=C1)C(=O)[O-]	REAL300017195888	0	35	-1.0	-45.99	315.17	-1.15	-47.14
COC[C@H](NS(=O)(=O)C1=CN(CC(C)C)N=C1)C(=O)[O-]	REAL300017195889	0	38	-1.0	-47.95	330.80	1.58	-46.37
COC[C@H](NS(=O)(=O)C1=CN(C(C)C)N=C1C)C(=O)[O-]	REAL300017195890	0	38	-1.0	-49.15	332.17	1.08	-48.07
COC[C@H](NS(=O)(=O)C1=CSC(C(F)(F)F)=N1)C(=O)[O-]	REAL300017195891	0	28	-1.0	-44.77	295.44	-0.60	-45.37
COC[C@H](NS(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017195892	0	33	-1.0	-43.84	330.97	3.54	-40.30
COC[C@H](NS(=O)(=O)C1=CN=C(C(=O)OC)C(C)=C1)C(=O)[O-]	REAL300017195893	0	37	-1.0	-46.07	334.88	0.79	-45.28
COC[C@H](NS(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017195894	0	32	-1.0	-46.90	306.20	3.29	-43.61
COC[C@H](NS(=O)(=O)C1=CC=NN1CC1CC1)C(=O)[O-]	REAL300017195895	0	36	-1.0	-46.10	316.82	1.61	-44.49
COC[C@H](NS(=O)(=O)C1=CC=NN1C1=CC=CC=C1)C(=O)[O-]	REAL300017195896	0	36	-1.0	-51.16	319.07	2.71	-48.45
COC[C@H](NS(=O)(=O)N1CCC2=CC=CN=C21)C(=O)[O-]	REAL300017195897	0	34	-1.0	-51.54	302.03	1.79	-49.75
COC[C@H](NS(=O)(=O)C1=C(C)N(C(C)C)N=C1)C(=O)[O-]	REAL300017195898	0	38	-1.0	-47.54	331.11	1.17	-46.37
COC[C@H](NS(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1)C(=O)[O-]	REAL300017195899	0	36	-1.0	-46.47	326.06	3.60	-42.87
COC[C@H](NS(=O)(=O)C1=CN=CC(C(F)F)=C1)C(=O)[O-]	REAL300017195900	0	31	-1.0	-47.41	295.20	0.47	-46.94
COC[C@H](NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2C)C=C1)C(=O)[O-]	REAL300017195901	0	43	-1.0	-48.22	377.69	4.98	-43.24
COC[C@H](NS(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1)C(=O)[O-]	REAL300017195902	0	36	-1.0	-49.78	327.69	3.63	-46.15
COC[C@H](NS(=O)(=O)C1=CNC2=CC(Cl)=CC=C21)C(=O)[O-]	REAL300017195903	0	33	-1.0	-47.89	303.15	1.33	-46.56
COC[C@H](NC(=O)N1CC=C(Br)CC1)C(=O)[O-]	REAL300017195904	0	31	-1.0	-55.81	279.01	4.07	-51.74
COC[C@H](NS(=O)(=O)C1=CC(C(F)F)=CC=C1F)C(=O)[O-]	REAL300017195905	0	32	-1.0	-49.99	295.21	2.00	-47.99
COC[C@H](NS(=O)(=O)N(C)C1CCS(=O)(=O)C1)C(=O)[O-]	REAL300017195906	0	37	-1.0	-45.02	321.92	-2.88	-47.90
COC[C@H](NS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1)C(=O)[O-]	REAL300017195907	0	38	-2.0	-120.39	341.76	3.88	-116.51
COC[C@H](NS(=O)(=O)C1=CC=CC=C1C1CC1(F)F)C(=O)[O-]	REAL300017195908	0	36	-1.0	-45.23	320.92	3.70	-41.53
COC[C@H](NS(=O)(=O)C1=CC=C(C)C(Cl)=C1Cl)C(=O)[O-]	REAL300017195909	0	32	-1.0	-54.36	315.60	3.02	-51.34
COC[C@H](NS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F)C(=O)[O-]	REAL300017195910	0	33	-1.0	-44.06	307.02	0.86	-43.20
COC[C@H](NS(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017195911	0	36	-1.0	-51.23	326.34	2.14	-49.09
COC[C@H]([N-]S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017195911	1	35	-2.0	-135.52	328.87	2.73	-132.79
COC[C@H](NS(=O)(=O)C1=CC=C(OC)C=C1C(F)F)C(=O)[O-]	REAL300017195912	0	36	-1.0	-47.62	312.96	2.03	-45.59
COC[C@H](NS(=O)(=O)C1=CC(C(F)(F)F)=CN=C1OC)C(=O)[O-]	REAL300017195913	0	35	-1.0	-42.82	315.17	-0.15	-42.97
COC[C@H](NS(=O)(=O)C1=CC=C(C)C2=CC=CN=C21)C(=O)[O-]	REAL300017195914	0	37	-1.0	-53.05	309.12	2.95	-50.10
COC[C@H](NC(=O)N1CC(OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017195915	0	41	-1.0	-57.50	351.37	4.84	-52.66
COC[C@H](NC(=O)N1CC(NC(=O)OC(C)(C)C)C1)C(=O)[O-]	REAL300017195916	0	44	-1.0	-58.22	362.30	1.54	-56.68
COC[C@H](NC(=O)N1CCC(COC(C)=O)CC1)C(=O)[O-]	REAL300017195917	0	42	-1.0	-60.43	342.90	5.10	-55.33
COC[C@H](NS(=O)(=O)N1CC=C(Br)CC1)C(=O)[O-]	REAL300017195918	0	32	-1.0	-41.60	299.71	1.14	-40.46
CCC1=C(S(=O)(=O)N[C@@H](COC)C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017195919	0	34	-2.0	-110.41	319.87	1.90	-108.51
COC[C@H](NS(=O)(=O)C1=CC(C)=CC=C1OC(C)C)C(=O)[O-]	REAL300017195920	0	42	-1.0	-49.02	356.45	3.43	-45.59
COC[C@H](NS(=O)(=O)C1=C(C)SC(Cl)=C1)C(=O)[O-]	REAL300017195921	0	29	-1.0	-40.66	290.31	1.71	-38.95
COC[C@H](NS(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21)C(=O)[O-]	REAL300017195922	0	36	-1.0	-47.67	325.05	1.81	-45.86
COC[C@H](NS(=O)(=O)C1=C2CCCCN2N=C1)C(=O)[O-]	REAL300017195923	0	36	-1.0	-48.41	308.99	0.70	-47.71
CCN1C=C(S(=O)(=O)NCCC2COC(C)(C)O2)C=C1C(=O)[O-]	REAL300017195924	0	44	-1.0	-55.46	374.29	3.44	-52.02
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1COC(C)(C)O1	REAL300017195925	0	49	-1.0	-56.93	400.14	5.32	-51.61
CC1(C)OCC(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCCC3)O1	REAL300017195926	0	50	-1.0	-58.67	402.08	5.90	-52.77
CC1(C)OCC(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCC3)O1	REAL300017195927	0	47	-1.0	-61.43	389.28	5.12	-56.31
CC1(C)OCC(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2Cl)O1	REAL300017195928	0	40	-1.0	-50.50	347.63	3.31	-47.19
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C(Cl)C(C(=O)[O-])=C2)O1	REAL300017195929	0	40	-1.0	-53.11	358.78	3.62	-49.49
CC1(C)OCC(CCNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)O1	REAL300017195930	0	40	-1.0	-53.91	346.02	3.24	-50.67
CC1=CC=C(S(=O)(=O)NCCC2COC(C)(C)O2)C=C1C(=O)[O-]	REAL300017195931	0	43	-1.0	-56.76	366.36	3.88	-52.88
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)O1	REAL300017195932	0	40	-1.0	-51.19	346.34	3.21	-47.98
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCCC2COC(C)(C)O2)=C1C	REAL300017195933	0	46	-1.0	-60.99	377.95	4.65	-56.34
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C(CC(=O)[O-])S2)O1	REAL300017195934	0	40	-1.0	-49.94	360.86	3.17	-46.77
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1COC(C)(C)O1	REAL300017195935	0	43	-1.0	-57.70	360.90	4.14	-53.56
CC1(C)OCC(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CS2)O1	REAL300017195936	0	37	-1.0	-51.14	339.21	2.27	-48.87
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1COC(C)(C)O1	REAL300017195937	0	46	-1.0	-59.48	377.77	5.03	-54.45
CN1C=C(S(=O)(=O)NCCC2COC(C)(C)O2)C=C1C(=O)[O-]	REAL300017195938	0	41	-1.0	-54.89	352.93	2.59	-52.30
CC1=C(C(=O)[O-])SC(S(=O)(=O)NCCC2COC(C)(C)O2)=C1	REAL300017195939	0	40	-1.0	-50.72	355.49	2.89	-47.83
CC1=C(C(=O)[O-])C(S(=O)(=O)NCCC2COC(C)(C)O2)=C(C)O1	REAL300017195940	0	43	-1.0	-57.07	360.69	3.60	-53.47
CC1(C)OCC(CCNS(=O)(=O)C2=CC(C(=O)[O-])=C(F)C=C2Cl)O1	REAL300017195941	0	40	-1.0	-50.88	352.40	3.31	-47.57
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NCCC1COC(C)(C)O1	REAL300017195942	0	43	-1.0	-50.10	355.24	4.00	-46.10
CCC1=CC=C(S(=O)(=O)NCCC2COC(C)(C)O2)C=C1C(=O)[O-]	REAL300017195943	0	46	-1.0	-54.48	380.21	4.42	-50.06
CC1=CC(S(=O)(=O)NCCC2COC(C)(C)O2)=CC=C1C(=O)[O-]	REAL300017195944	0	43	-1.0	-50.62	362.36	3.75	-46.87
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C(C(=O)[O-])C(C(F)(F)F)=C2)O1	REAL300017195945	0	43	-1.0	-49.59	376.47	4.02	-45.57
CC1=C(S(=O)(=O)NCCC2COC(C)(C)O2)C=C(C(=O)[O-])S1	REAL300017195946	0	40	-1.0	-58.27	354.99	3.20	-55.07
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1COC(C)(C)O1	REAL300017195947	0	43	-1.0	-51.97	366.04	4.17	-47.80
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C(C(=O)NCC(=O)[O-])C=C2)O1	REAL300017195948	0	47	-1.0	-48.46	402.82	1.79	-46.67
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NCCC1COC(C)(C)O1	REAL300017195949	0	48	-1.0	-56.46	398.15	4.35	-52.11
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NCCC1COC(C)(C)O1	REAL300017195950	0	47	-1.0	-53.29	388.97	3.83	-49.46
COC1=CC=C(S(=O)(=O)NCCC2COC(C)(C)O2)C=C1CC(=O)[O-]	REAL300017195951	0	47	-1.0	-55.66	396.74	3.36	-52.30
CC1=CC(C)=C(S(=O)(=O)NCCC2COC(C)(C)O2)C=C1C(=O)[O-]	REAL300017195952	0	46	-1.0	-57.53	377.85	4.57	-52.96
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1COC(C)(C)O1	REAL300017195953	0	44	-1.0	-59.46	370.57	2.08	-57.38
COC1=CC(S(=O)(=O)NCCC2COC(C)(C)O2)=CC(C(=O)[O-])=C1OC	REAL300017195954	0	48	-1.0	-57.28	404.79	3.02	-54.26
CCOC1=CC=C(S(=O)(=O)NCCC2COC(C)(C)O2)C=C1C(=O)[O-]	REAL300017195955	0	47	-1.0	-61.53	395.41	4.21	-57.32
CC1(C)OCC(CCNS(=O)(=O)C2=CSC(C(=O)[O-])=C2)O1	REAL300017195956	0	37	-1.0	-54.54	338.01	2.24	-52.30
CC1=C(S(=O)(=O)NCCC2COC(C)(C)O2)C=C(C(=O)[O-])O1	REAL300017195957	0	40	-1.0	-56.75	350.77	2.34	-54.41
CC1(C)OCC(CCNS(=O)(=O)C2=CC3=C(OCCO3)C(C(=O)[O-])=C2)O1	REAL300017195958	0	46	-1.0	-57.88	388.19	3.02	-54.86
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C(OCC(=O)[O-])C(Cl)=C2)O1	REAL300017195959	0	44	-1.0	-51.11	393.46	4.03	-47.08
CC1=CC(S(=O)(=O)NCCC2COC(C)(C)O2)=CC=C1OCC(=O)[O-]	REAL300017195960	0	47	-1.0	-50.99	397.43	4.22	-46.77
CC1(C)OCC(CCNS(=O)(=O)C2=CC(Cl)=C(Cl)C(C(=O)[O-])=C2)O1	REAL300017195961	0	40	-1.0	-48.74	374.19	4.06	-44.68
CC1(C)OCC(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC(Cl)=C2Cl)O1	REAL300017195962	0	40	-1.0	-46.29	363.05	3.76	-42.53
CC1=CC=C(S(=O)(=O)NCCC2COC(C)(C)O2)C(C)=C1C(=O)[O-]	REAL300017195963	0	46	-1.0	-55.85	380.22	4.64	-51.21
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCCC1COC(C)(C)O1	REAL300017195964	0	43	-1.0	-52.49	360.97	4.12	-48.37
CC1(C)OCC(CCNS(=O)(=O)C2=CC(F)=CC(C(=O)[O-])=C2)O1	REAL300017195965	0	40	-1.0	-49.57	352.46	3.31	-46.26
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2Cl)O1	REAL300017195966	0	40	-1.0	-47.80	347.93	3.26	-44.54
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C(C(=O)[O-])C(F)=C2)O1	REAL300017195967	0	40	-1.0	-53.57	350.81	3.27	-50.30
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1COC(C)(C)O1	REAL300017195968	0	43	-1.0	-52.45	374.73	4.55	-47.90
CC1(C)OCC(CCNS(=O)(=O)C2=CC(Cl)=C(F)C(C(=O)[O-])=C2)O1	REAL300017195969	0	40	-1.0	-51.66	367.22	3.74	-47.92
CC1(C)OCC(CCNS(=O)(=O)C2=CC(F)=C(Cl)C(C(=O)[O-])=C2)O1	REAL300017195970	0	40	-1.0	-48.69	364.87	3.65	-45.04
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCCC2COC(C)(C)O2)=C1F	REAL300017195971	0	43	-1.0	-50.62	364.72	3.62	-47.00
CC1(C)OCC(CCNS(=O)(=O)C2=CC(C(=O)[O-])=C(Cl)C=C2Cl)O1	REAL300017195972	0	40	-1.0	-48.08	360.37	3.66	-44.42
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1COC(C)(C)O1	REAL300017195973	0	44	-1.0	-56.52	366.68	3.06	-53.46
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C(O)C(C(=O)[O-])=C2)O1	REAL300017195974	0	41	-1.0	-56.38	355.07	1.28	-55.10
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C(C=CC(=O)[O-])C=C2)O1	REAL300017195975	0	44	-1.0	-53.17	377.81	4.50	-48.67
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C(CCC(=O)[O-])C=C2)O1	REAL300017195976	0	46	-1.0	-50.59	389.92	4.80	-45.79
CC1(C)OCC(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2F)O1	REAL300017195977	0	40	-1.0	-50.41	344.24	3.00	-47.41
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C(CC(=O)[O-])C=C2)O1	REAL300017195978	0	43	-1.0	-51.54	368.52	3.99	-47.55
COC1=CC=C(S(=O)(=O)NCCC2COC(C)(C)O2)C=C1C(=O)[O-]	REAL300017195979	0	44	-1.0	-60.71	373.56	3.30	-57.41
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C(OCC(=O)[O-])C=C2)O1	REAL300017195980	0	44	-1.0	-50.81	377.43	3.49	-47.32
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C(OCC(=O)[O-])C(F)=C2)O1	REAL300017195981	0	44	-1.0	-52.95	383.65	3.55	-49.40
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2F)O1	REAL300017195982	0	40	-1.0	-48.10	344.54	2.97	-45.13
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C(C(=O)[O-])C(Cl)=C2)O1	REAL300017195983	0	40	-1.0	-49.97	358.78	3.63	-46.34
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NCCC2COC(C)(C)O2)=C1	REAL300017195984	0	43	-1.0	-57.23	364.20	3.60	-53.63
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C(C(=O)CCC(=O)[O-])C=C2)O1	REAL300017195985	0	48	-1.0	-51.41	410.09	4.62	-46.79
CC1(C)OCC(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)O1	REAL300017195986	0	40	-1.0	-45.26	350.78	3.05	-42.21
CC1(C)OCC(CC[N-]S(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)O1	REAL300017195986	1	39	-2.0	-95.70	355.78	2.97	-92.73
CC1=CC(S(=O)(=O)NCCC2COC(C)(C)O2)=CC(C(=O)[O-])=C1C	REAL300017195987	0	46	-1.0	-55.19	378.93	4.31	-50.88
CC1(C)OCC(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)O1	REAL300017195988	0	42	-1.0	-47.10	374.24	3.91	-43.19
COC1=CC(S(=O)(=O)NCCC2COC(C)(C)O2)=C(Cl)C=C1C(=O)[O-]	REAL300017195989	0	44	-1.0	-52.88	375.10	3.34	-49.54
CC1=CC(S(=O)(=O)NCCC2COC(C)(C)O2)=CC(C(=O)[O-])=C1F	REAL300017195990	0	43	-1.0	-57.61	370.89	3.90	-53.71
CC1=CC(F)=C(S(=O)(=O)NCCC2COC(C)(C)O2)C=C1C(=O)[O-]	REAL300017195991	0	43	-1.0	-49.99	360.31	3.54	-46.45
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCCC2COC(C)(C)O2)=C1Cl	REAL300017195992	0	43	-1.0	-51.23	366.65	3.85	-47.38
CC1=CC(S(=O)(=O)NCCC2COC(C)(C)O2)=CC(C(=O)[O-])=C1Cl	REAL300017195993	0	43	-1.0	-54.24	377.27	4.21	-50.03
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NCCC1COC(C)(C)O1	REAL300017195994	0	43	-1.0	-47.41	372.75	4.39	-43.02
COC1=CC(Cl)=C(S(=O)(=O)NCCC2COC(C)(C)O2)C=C1C(=O)[O-]	REAL300017195995	0	44	-1.0	-55.94	374.92	3.37	-52.57
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2[N+](=O)[O-])O1	REAL300017195996	0	42	-1.0	-46.19	363.61	4.71	-41.48
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C(C(=O)[O-])S2)O1	REAL300017195997	0	37	-1.0	-50.41	338.29	2.37	-48.04
CC1(C)OCC(CCNS(=O)(=O)C2=CC=CC(CC(=O)[O-])=C2)O1	REAL300017195998	0	43	-1.0	-53.65	368.19	4.02	-49.63
CC1(C)OCC(CCNS(=O)(=O)C2=CC=C([N+](=O)[O-])C(C(=O)[O-])=C2)O1	REAL300017195999	0	42	-1.0	-62.93	372.85	4.32	-58.61
CC1=CC(C)=C(S(=O)(=O)NCCC2COC(C)(C)O2)C(C)=C1CC(=O)[O-]	REAL300017196000	0	52	-1.0	-54.66	406.98	5.88	-48.78
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017206769	0	33	-1.0	-57.79	292.98	6.02	-51.77
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017206770	0	33	-1.0	-54.48	319.33	6.76	-47.72
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017206771	0	33	-1.0	-48.92	304.55	6.11	-42.81
CC1=CC(Br)=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206772	0	33	-1.0	-55.29	306.57	6.53	-48.76
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206773	0	41	-1.0	-59.98	326.72	3.70	-56.28
CSC1=CC=CC=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206774	0	34	-1.0	-62.77	294.36	5.97	-56.80
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206775	0	41	-1.0	-60.66	328.30	5.05	-55.61
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017206776	0	42	-1.0	-63.85	350.76	4.51	-59.34
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1	REAL300017206777	0	36	-1.0	-55.47	339.80	3.29	-52.18
COC1=C(F)C=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1[N+](=O)[O-]	REAL300017206778	0	36	-1.0	-48.49	322.85	6.00	-42.49
COC(=O)NC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1[N+](=O)[O-]	REAL300017206779	0	40	-1.0	-56.46	346.45	4.42	-52.04
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017206780	0	41	-1.0	-68.55	354.04	6.84	-61.71
COC(=O)C1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C(OC)=C1	REAL300017206781	0	40	-1.0	-55.87	342.66	5.61	-50.26
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206782	0	33	-1.0	-51.86	294.29	6.33	-45.53
CC1=CC(C)=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1[N+](=O)[O-]	REAL300017206783	0	38	-1.0	-64.54	314.10	7.01	-57.53
O=C([O-])C12CC(C1)CN2S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017206784	0	38	-1.0	-62.13	323.39	6.43	-55.70
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017206785	0	36	-1.0	-66.38	301.81	1.51	-64.87
CN1C(=O)N(C)C2=CC(S(=O)(=O)N3CC4CC3(C(=O)[O-])C4)=CC=C21	REAL300017206786	0	40	-1.0	-54.98	338.77	6.00	-48.98
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017206787	0	35	-1.0	-53.64	306.57	5.25	-48.39
COC1=CC(F)=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C(F)=C1	REAL300017206788	0	34	-1.0	-59.78	296.06	4.74	-55.04
CCOC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C(C)=C1	REAL300017206789	0	40	-1.0	-53.89	318.60	5.88	-48.01
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206790	0	38	-1.0	-54.39	331.66	1.19	-53.20
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206791	0	39	-1.0	-54.51	320.21	6.55	-47.96
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017206792	0	34	-1.0	-60.88	296.80	5.38	-55.50
CSC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1	REAL300017206793	0	34	-1.0	-55.92	299.53	6.17	-49.75
CCCOC(=O)C1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1	REAL300017206794	0	42	-1.0	-56.74	357.43	7.55	-49.19
CCC(=O)NC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1	REAL300017206795	0	40	-1.0	-65.03	331.26	4.71	-60.32
O=C([O-])C12CC(C1)CN2S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017206796	0	36	-1.0	-59.50	324.60	6.84	-52.66
CCN(CC1=CC=CC=C1)S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206797	0	41	-1.0	-53.55	326.34	6.78	-46.77
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017206798	0	29	-1.0	-47.83	282.85	4.04	-43.79
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017206799	0	36	-1.0	-61.40	301.37	4.93	-56.47
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017206800	0	35	-1.0	-58.24	292.10	5.24	-53.00
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017206801	0	42	-1.0	-58.59	352.58	7.16	-51.43
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017206802	0	30	-1.0	-53.72	271.17	5.29	-48.43
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017206803	0	30	-1.0	-56.41	286.29	5.85	-50.56
CC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1C(F)(F)F	REAL300017206804	0	36	-1.0	-48.83	309.62	6.54	-42.29
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017206805	0	36	-1.0	-52.70	331.53	5.85	-46.85
CC1=NN(C)C2=NC=C(S(=O)(=O)N3CC4CC3(C(=O)[O-])C4)C=C12	REAL300017206806	0	38	-1.0	-57.78	325.93	4.91	-52.87
O=C([O-])C12CC(C1)CN2S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017206807	0	33	-1.0	-59.64	312.14	6.48	-53.16
CC1=NOC2=NC=C(S(=O)(=O)N3CC4CC3(C(=O)[O-])C4)C=C12	REAL300017206808	0	34	-1.0	-45.64	294.79	2.00	-43.64
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017206809	0	39	-1.0	-59.85	340.88	8.01	-51.84
COCC1=CC=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206810	0	37	-1.0	-58.07	313.88	4.81	-53.26
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017206811	0	32	-1.0	-55.63	295.90	6.25	-49.38
COC(=O)C1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C(C(=O)OC)S1	REAL300017206812	0	39	-1.0	-58.74	347.74	5.97	-52.77
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206813	0	36	-1.0	-55.20	302.02	6.12	-49.08
O=C([O-])C12CC(C1)CN2S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017206814	0	33	-1.0	-55.94	299.12	6.26	-49.68
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017206815	0	42	-1.0	-66.69	355.91	3.66	-63.03
O=C([O-])C12CC(C1)CN2S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017206816	0	37	-1.0	-55.46	331.54	5.62	-49.84
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017206817	0	30	-1.0	-55.62	289.72	6.14	-49.48
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N3CC4CC3(C(=O)[O-])C4)=CN=C21	REAL300017206818	0	38	-1.0	-46.55	324.43	2.49	-44.06
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206819	0	35	-2.0	-125.12	300.66	6.17	-118.95
O=C([O-])C1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC=C1Br	REAL300017206820	0	32	-2.0	-99.29	299.76	6.07	-93.22
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1	REAL300017206821	0	39	-2.0	-99.63	344.22	4.31	-95.32
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206822	0	40	-2.0	-124.82	346.82	6.96	-117.86
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206823	0	39	-2.0	-127.46	337.79	6.46	-121.00
COC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1CC(=O)[O-]	REAL300017206824	0	39	-2.0	-129.66	333.95	5.70	-123.96
CC1=CC(C)=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1C(=O)[O-]	REAL300017206825	0	38	-2.0	-138.44	314.94	6.87	-131.57
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206826	0	36	-2.0	-135.60	304.63	4.32	-131.28
COC1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC(C(=O)[O-])=C1OC	REAL300017206827	0	40	-2.0	-105.22	346.08	5.55	-99.67
O=C([O-])C1CC(=O)N(C2=CC=C(S(=O)(=O)N3CC4CC3(C(=O)[O-])C4)C=C2)C1	REAL300017206828	0	43	-2.0	-102.01	359.70	6.63	-95.38
CCOC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1C(=O)[O-]	REAL300017206829	0	39	-2.0	-108.86	332.81	6.54	-102.32
O=C([O-])C1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C(Br)S1	REAL300017206830	0	29	-2.0	-119.55	291.79	5.26	-114.29
O=C([O-])C1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CS1	REAL300017206831	0	29	-2.0	-105.06	283.78	4.86	-100.20
CC1=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C(C(=O)[O-])O1	REAL300017206832	0	32	-2.0	-125.44	288.56	4.78	-120.66
O=C([O-])C1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC2=C1OCCO2	REAL300017206833	0	38	-2.0	-113.97	334.49	5.58	-108.39
O=C([O-])CCCOC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1F	REAL300017206834	0	42	-2.0	-99.22	363.26	6.83	-92.39
O=C([O-])COC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1Cl	REAL300017206835	0	36	-2.0	-104.79	330.77	6.39	-98.40
CC1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC=C1OCC(=O)[O-]	REAL300017206836	0	39	-2.0	-104.50	334.66	6.57	-97.93
CC1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC=C1OCCCC(=O)[O-]	REAL300017206837	0	45	-2.0	-102.97	377.26	7.49	-95.48
O=C([O-])C1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC(Cl)=C1Cl	REAL300017206838	0	32	-2.0	-97.99	315.45	6.58	-91.41
O=C([O-])C1=CC(Cl)=C(Cl)C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206839	0	32	-2.0	-120.30	315.31	6.54	-113.76
O=C([O-])C1=CC(Br)=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)S1	REAL300017206840	0	29	-2.0	-105.45	301.99	5.54	-99.91
CC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C(C)=C1C(=O)[O-]	REAL300017206841	0	38	-2.0	-108.75	314.42	6.89	-101.86
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206842	0	35	-2.0	-111.83	307.80	6.08	-105.75
O=C([O-])C1=CC(Br)=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206843	0	32	-2.0	-123.90	309.08	6.34	-117.56
O=C([O-])C1=CC(F)=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206844	0	32	-2.0	-122.13	294.19	5.79	-116.34
O=C([O-])C1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C(Cl)=C1	REAL300017206845	0	32	-2.0	-103.42	297.09	5.97	-97.45
O=C([O-])C1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1F	REAL300017206846	0	32	-2.0	-104.23	288.03	5.63	-98.60
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206847	0	35	-2.0	-126.99	309.48	6.57	-120.42
O=C([O-])C1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC(Cl)=C1F	REAL300017206848	0	32	-2.0	-99.15	308.48	6.27	-92.88
O=C([O-])C1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC(F)=C1Cl	REAL300017206849	0	32	-2.0	-97.68	306.13	6.19	-91.49
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1F	REAL300017206850	0	35	-2.0	-128.29	316.94	6.37	-121.92
CCOC(=O)C1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC=C1F	REAL300017206851	0	39	-1.0	-47.69	336.25	6.62	-41.07
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017206852	0	38	-1.0	-52.39	313.41	5.16	-47.23
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017206853	0	30	-1.0	-56.90	274.82	5.58	-51.32
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206854	0	49	-1.0	-69.63	387.89	9.03	-60.60
O=C([O-])C12CC(C1)CN2S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017206855	0	33	-1.0	-53.29	306.67	6.65	-46.64
N#CC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C(Cl)=C1	REAL300017206856	0	31	-1.0	-48.87	289.48	5.81	-43.06
CC(=O)NC1=CC(F)=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1Cl	REAL300017206857	0	37	-1.0	-55.80	335.51	4.62	-51.18
CC1CC2=CC(S(=O)(=O)N3CC4CC3(C(=O)[O-])C4)=CC=C2O1	REAL300017206858	0	38	-1.0	-54.57	311.92	5.63	-48.94
COC1=CC(Cl)=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1Cl	REAL300017206859	0	34	-1.0	-54.22	314.18	5.28	-48.94
CCC1=CC=CC(CC)=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206860	0	42	-1.0	-59.59	311.69	8.32	-51.27
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206861	0	42	-1.0	-60.07	339.50	3.79	-56.28
COC(=O)C1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CS1	REAL300017206862	0	33	-1.0	-54.35	310.94	4.94	-49.41
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206863	0	39	-1.0	-54.82	334.29	7.02	-47.80
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017206864	0	41	-1.0	-56.48	363.93	8.39	-48.09
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017206865	0	36	-1.0	-55.80	326.59	5.88	-49.92
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017206866	0	36	-1.0	-52.43	341.86	6.30	-46.13
COC(=O)C1=CC=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1C	REAL300017206867	0	39	-1.0	-52.19	316.53	6.17	-46.02
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017206868	0	32	-1.0	-56.47	308.85	6.46	-50.01
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206869	0	34	-1.0	-52.53	319.45	5.34	-47.19
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206870	0	42	-1.0	-59.38	333.95	5.55	-53.83
CCOC(=O)N1CCC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)CC1	REAL300017206871	0	44	-1.0	-55.22	352.39	5.20	-50.02
CC1=NC(C2=CC=C(S(=O)(=O)N3CC4CC3(C(=O)[O-])C4)C=C2)=CO1	REAL300017206872	0	39	-1.0	-57.71	334.71	4.14	-53.57
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017206873	0	29	-1.0	-46.12	282.26	4.10	-42.02
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017206874	0	33	-1.0	-62.77	288.69	5.94	-56.83
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017206875	0	33	-1.0	-49.85	281.10	3.68	-46.17
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017206876	0	38	-1.0	-53.97	308.77	5.65	-48.32
COC1=CC=C(Cl)C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206877	0	34	-1.0	-60.64	297.84	4.82	-55.82
COC(=O)C1=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C2=CC=CC=C2S1	REAL300017206878	0	39	-1.0	-52.48	329.45	7.43	-45.05
COC(=O)CC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1	REAL300017206879	0	39	-1.0	-63.82	336.28	6.61	-57.21
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017206880	0	37	-1.0	-54.79	305.66	7.08	-47.71
CC1=CC=C(N2C=C(S(=O)(=O)N3CC4CC3(C(=O)[O-])C4)C=N2)C=C1	REAL300017206881	0	40	-1.0	-55.37	343.40	7.02	-48.35
O=C([O-])C12CC(C1)CN2S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017206882	0	48	-1.0	-63.40	399.03	7.28	-56.12
O=C([O-])C12CC(C1)CN2S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017206883	0	48	-1.0	-52.16	399.33	7.30	-44.86
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017206884	0	45	-1.0	-55.95	381.03	6.45	-49.50
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)S1	REAL300017206885	0	32	-1.0	-61.84	299.83	5.58	-56.26
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3CC4CC3(C(=O)[O-])C4)C=C21	REAL300017206886	0	41	-1.0	-67.33	337.69	6.14	-61.19
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017206887	0	30	-1.0	-47.97	282.46	6.02	-41.95
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017206888	0	30	-1.0	-45.64	291.18	6.10	-39.54
COC1=CC(C)=CC(C)=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206889	0	40	-1.0	-58.20	318.60	6.86	-51.34
CC1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC=C1C#N	REAL300017206890	0	34	-1.0	-50.00	295.16	5.91	-44.09
COC(=O)C1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1F	REAL300017206891	0	36	-1.0	-47.53	314.36	5.71	-41.82
COC1=CC=C(Cl)C=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206892	0	34	-1.0	-62.15	303.75	5.63	-56.52
COC1=CC=C(C)C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206893	0	37	-1.0	-60.62	296.20	4.87	-55.75
N#CC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1Br	REAL300017206894	0	31	-1.0	-50.46	295.55	5.92	-44.54
COC1=CC(C)=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1Cl	REAL300017206895	0	37	-1.0	-56.95	312.77	5.51	-51.44
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)S1	REAL300017206896	0	36	-1.0	-53.43	340.61	6.05	-47.38
CC(=O)NC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1F	REAL300017206897	0	37	-1.0	-60.80	320.26	4.15	-56.65
COC1=CC(Cl)=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1OC	REAL300017206898	0	38	-1.0	-54.73	327.36	4.63	-50.10
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017206899	0	34	-1.0	-55.32	300.67	4.66	-50.66
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017206900	0	33	-1.0	-44.82	299.53	6.07	-38.75
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1C	REAL300017206901	0	41	-1.0	-59.75	352.57	2.01	-57.74
CCOC(=O)C1=CC2=CC(S(=O)(=O)N3CC4CC3(C(=O)[O-])C4)=CC=C2S1	REAL300017206902	0	42	-1.0	-53.79	373.10	8.14	-45.65
N#CCC1=CC=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206903	0	34	-1.0	-59.74	297.30	6.18	-53.56
COC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C(Br)=C1	REAL300017206904	0	34	-1.0	-51.02	297.13	4.87	-46.15
CS(=O)(=O)C1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=N1	REAL300017206905	0	35	-1.0	-59.12	315.30	0.70	-58.42
CC1=CC2=C(C=C1S(=O)(=O)N1CC3CC1(C(=O)[O-])C3)OCO2	REAL300017206906	0	36	-1.0	-57.48	293.70	4.35	-53.13
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206907	0	36	-1.0	-51.65	309.00	6.47	-45.18
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017206908	0	30	-1.0	-49.52	285.52	5.93	-43.59
CC1=CC(F)=CC(C)=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206909	0	36	-1.0	-48.79	286.54	6.61	-42.18
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017206910	0	30	-1.0	-50.79	284.43	6.10	-44.69
COC1=CC2=C(C=C1S(=O)(=O)N1CC3CC1(C(=O)[O-])C3)OCC(=O)N2	REAL300017206911	0	40	-1.0	-61.84	338.66	2.17	-59.67
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017206912	0	31	-1.0	-53.67	282.35	3.43	-50.24
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017206913	0	30	-1.0	-53.44	285.48	5.84	-47.60
COC(=O)C1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1OC	REAL300017206914	0	40	-1.0	-54.33	337.27	5.73	-48.60
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206915	0	34	-1.0	-66.63	310.57	2.47	-64.16
CCOC1=CC=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206916	0	37	-1.0	-56.10	310.16	5.31	-50.79
CC1(C)CC2=CC=CC(S(=O)(=O)N3CC4CC3(C(=O)[O-])C4)=C2O1	REAL300017206917	0	41	-1.0	-59.29	335.32	6.35	-52.94
N#CC1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC=C1C(F)(F)F	REAL300017206918	0	34	-1.0	-44.21	311.86	6.20	-38.01
O=C([O-])C1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C(Cl)C=C1Cl	REAL300017206919	0	32	-2.0	-121.71	309.62	6.38	-115.33
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206920	0	36	-2.0	-135.50	315.49	5.69	-129.81
O=C([O-])C1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC=C1O	REAL300017206921	0	33	-2.0	-103.72	292.31	3.63	-100.09
O=C([O-])C=CC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1	REAL300017206922	0	36	-2.0	-104.66	319.21	7.02	-97.64
O=C([O-])C1=CC=C(Br)C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206923	0	32	-2.0	-124.56	296.05	6.14	-118.42
O=C([O-])CCC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1	REAL300017206924	0	38	-2.0	-105.73	331.36	7.31	-98.42
O=C([O-])C1=CC=C(F)C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206925	0	32	-2.0	-124.55	293.40	5.79	-118.76
O=C([O-])CC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1	REAL300017206926	0	35	-2.0	-109.99	309.96	6.50	-103.49
COC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1C(=O)[O-]	REAL300017206927	0	36	-2.0	-140.16	310.81	5.66	-134.50
O=C([O-])COC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1	REAL300017206928	0	36	-2.0	-105.35	318.88	5.99	-99.36
O=C([O-])COC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1F	REAL300017206929	0	36	-2.0	-107.63	320.97	5.92	-101.71
O=C([O-])C1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C(F)=C1	REAL300017206930	0	32	-2.0	-102.57	294.15	5.69	-96.88
O=C([O-])C1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1Cl	REAL300017206931	0	32	-2.0	-102.69	296.00	5.99	-96.70
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206932	0	35	-2.0	-107.09	313.72	6.29	-100.80
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1	REAL300017206933	0	40	-2.0	-103.05	351.49	7.14	-95.91
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206934	0	32	-2.0	-116.55	302.97	5.79	-110.76
CC1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC(C(=O)[O-])=C1C	REAL300017206935	0	38	-2.0	-107.67	323.57	6.80	-100.87
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206936	0	34	-2.0	-97.69	315.15	6.33	-91.36
COC1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C(Cl)C=C1C(=O)[O-]	REAL300017206937	0	36	-2.0	-107.25	324.31	6.04	-101.21
O=C([O-])C1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1Br	REAL300017206938	0	32	-2.0	-102.34	299.74	6.09	-96.25
CC1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC(C(=O)[O-])=C1F	REAL300017206939	0	35	-2.0	-133.29	312.62	6.40	-126.89
CC1=CC(F)=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1C(=O)[O-]	REAL300017206940	0	35	-2.0	-126.91	313.66	6.28	-120.63
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1Cl	REAL300017206941	0	35	-2.0	-129.82	318.81	6.64	-123.18
CC1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC(C(=O)[O-])=C1Cl	REAL300017206942	0	35	-2.0	-131.01	319.01	6.69	-124.32
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206943	0	35	-2.0	-100.15	306.94	6.58	-93.57
COC1=CC(Cl)=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1C(=O)[O-]	REAL300017206944	0	36	-2.0	-132.53	324.26	6.06	-126.47
O=C([O-])C1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C(OC(F)(F)F)=C1	REAL300017206945	0	36	-2.0	-102.84	332.79	6.01	-96.83
O=C([O-])C1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C([N+](=O)[O-])=C1	REAL300017206946	0	34	-2.0	-98.20	297.44	6.56	-91.64
O=C([O-])C1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)S1	REAL300017206947	0	29	-2.0	-102.89	276.10	4.70	-98.19
O=C([O-])CC1=CC=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206948	0	35	-2.0	-108.54	309.44	6.42	-102.12
O=C([O-])C1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC=C1[N+](=O)[O-]	REAL300017206949	0	34	-2.0	-129.89	307.62	6.67	-123.22
CC1=CC(C)=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C(C)=C1CC(=O)[O-]	REAL300017206950	0	44	-2.0	-117.64	341.66	8.18	-109.46
O=C([O-])C1=CC=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1[N+](=O)[O-]	REAL300017206951	0	34	-2.0	-104.86	302.40	7.23	-97.63
CC(C)(C)C1=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C(C(=O)[O-])S1	REAL300017206952	0	41	-2.0	-119.90	339.62	7.77	-112.13
CC1=C(Cl)C=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1C(=O)[O-]	REAL300017206953	0	35	-2.0	-101.55	320.72	6.70	-94.85
CC1=C(F)C=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1C(=O)[O-]	REAL300017206954	0	35	-2.0	-101.20	312.07	6.31	-94.89
O=C([O-])C1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC2=CC=CC=C21	REAL300017206955	0	38	-2.0	-144.47	324.72	7.72	-136.75
N#CC1=C(Cl)C=CC=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206956	0	31	-1.0	-52.27	288.20	5.69	-46.58
CC1=CC=C(C#N)C=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206957	0	34	-1.0	-57.41	287.51	5.96	-51.45
COC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1C(=O)N(C)C	REAL300017206958	0	44	-1.0	-53.44	358.94	4.45	-48.99
CC1CC2=CC(S(=O)(=O)N3CC4CC3(C(=O)[O-])C4)=CC(Cl)=C2O1	REAL300017206959	0	38	-1.0	-61.11	337.44	6.36	-54.75
CC1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC=C1[N+](=O)[O-]	REAL300017206960	0	35	-1.0	-47.42	299.35	6.21	-41.21
CCOC(=O)C1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC([N+](=O)[O-])=C1C	REAL300017206961	0	44	-1.0	-46.02	370.00	7.55	-38.47
CC1=CC=C(Br)C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206962	0	33	-1.0	-52.64	289.10	6.25	-46.39
COC(=O)C1=COC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206963	0	33	-1.0	-61.66	300.94	3.96	-57.70
COC1=CC=CC=C1N1C=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=N1	REAL300017206964	0	41	-1.0	-62.19	343.47	5.75	-56.44
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017206965	0	32	-1.0	-57.96	290.52	4.56	-53.40
CC(=O)N(C)C1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1	REAL300017206966	0	40	-1.0	-67.39	322.21	5.28	-62.11
COC1=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)SC=C1	REAL300017206967	0	31	-1.0	-56.17	274.17	4.39	-51.78
CC(=O)NC1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC=C1C	REAL300017206968	0	40	-1.0	-62.19	329.45	4.77	-57.42
O=C([O-])C12CC(C1)CN2S(=O)(=O)CCCC(F)(F)F	REAL300017206969	0	32	-1.0	-52.59	284.72	4.82	-47.77
O=C([O-])C12CC(C1)CN2S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017206970	0	35	-1.0	-55.68	308.90	5.16	-50.52
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=C2NC(=O)COC2=CC=C1	REAL300017206971	0	36	-1.0	-52.72	298.93	2.80	-49.92
CN1CCCC2=CC=C(S(=O)(=O)N3CC4CC3(C(=O)[O-])C4)C=C21	REAL300017206972	0	42	-1.0	-58.71	332.71	5.64	-53.07
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017206973	0	32	-1.0	-54.27	294.03	4.40	-49.87
CC1=CC=C(Cl)C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206974	0	33	-1.0	-57.70	289.84	6.18	-51.52
COC1=CC=CC(OC)=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206975	0	38	-1.0	-61.47	311.81	5.76	-55.71
CC1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CN=C1Cl	REAL300017206976	0	32	-1.0	-49.49	289.16	4.32	-45.17
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017206977	0	36	-1.0	-59.61	315.05	4.30	-55.31
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017206978	0	29	-1.0	-48.37	284.85	5.02	-43.35
CC(C)(C)C1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)S1	REAL300017206979	0	39	-1.0	-53.04	328.49	6.68	-46.36
CC1=CC=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1C#N	REAL300017206980	0	34	-1.0	-56.77	291.89	5.77	-51.00
COC1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC(OC)=C1	REAL300017206981	0	38	-1.0	-61.29	318.60	3.78	-57.51
N#CC1=CC=C(Cl)C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206982	0	31	-1.0	-52.63	286.31	5.85	-46.78
CN1C=NC2=CC(S(=O)(=O)N3CC4CC3(C(=O)[O-])C4)=CC=C21	REAL300017206983	0	36	-1.0	-62.70	312.13	6.59	-56.11
CC1=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C2=NC=CC=C2C=C1	REAL300017206984	0	38	-1.0	-69.63	306.60	7.15	-62.48
CCC1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1CC	REAL300017206985	0	42	-1.0	-55.11	332.26	7.58	-47.53
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206986	0	38	-1.0	-47.30	308.38	7.21	-40.09
CC1=CC=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1Cl	REAL300017206987	0	33	-1.0	-52.74	284.25	6.06	-46.68
COC(=O)C1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C(C)O1	REAL300017206988	0	36	-1.0	-62.75	318.06	4.62	-58.13
CC1=C(C)SC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=C1	REAL300017206989	0	33	-1.0	-57.40	294.19	5.62	-51.78
NC1=NC=C(Cl)C=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206990	0	31	-1.0	-51.90	276.33	2.95	-48.95
CCC1=NC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)S1	REAL300017206991	0	32	-1.0	-53.64	285.65	3.58	-50.06
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017206992	0	36	-1.0	-57.94	298.25	6.77	-51.17
COC(=O)C1=NSC=C1S(=O)(=O)N1CC2CC1(C(=O)[O-])C2	REAL300017206993	0	32	-1.0	-49.75	285.09	3.60	-46.15
COC(=O)C1=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)SC=N1	REAL300017206994	0	32	-1.0	-61.12	297.68	3.49	-57.63
CC1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CC(C)=C1F	REAL300017206995	0	36	-1.0	-54.11	306.65	6.51	-47.60
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017206996	0	38	-1.0	-76.59	318.15	3.55	-73.04
O=C([O-])C12CC(C1)CN2S(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017206997	0	41	-1.0	-55.59	322.43	3.13	-52.46
COC(=O)C1=CC(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)=CN1C	REAL300017206998	0	37	-1.0	-71.46	324.83	5.36	-66.10
O=C([O-])C12CC(C1)CN2S(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017206999	0	29	-1.0	-49.69	266.97	3.70	-45.99
CC(C)C(=O)C1=CC=C(S(=O)(=O)N2CC3CC2(C(=O)[O-])C3)C=C1	REAL300017207000	0	41	-1.0	-53.99	341.77	6.99	-47.00
CC1=CC=C(CS(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1F	REAL300017208908	0	37	-1.0	-63.89	310.16	6.42	-57.47
CC1=C(Br)C=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017208909	0	36	-1.0	-51.77	320.96	6.58	-45.19
COC(=O)C1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC(F)=C1F	REAL300017208910	0	37	-1.0	-53.05	323.09	5.59	-47.46
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017208911	0	43	-1.0	-59.36	341.80	6.28	-53.08
CN(C(C)(C)C(=O)[O-])S(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017208912	0	49	-1.0	-58.17	344.43	6.45	-51.72
CC1=NC2=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=CC=C2C=C1	REAL300017208913	0	39	-1.0	-52.77	315.69	5.84	-46.93
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017208914	0	39	-1.0	-66.04	324.61	6.91	-59.13
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017208915	0	42	-1.0	-57.94	335.09	3.47	-54.47
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017208916	0	45	-1.0	-45.57	376.16	5.46	-40.11
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017208917	0	32	-1.0	-38.61	300.64	5.26	-33.35
CC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC=C1Cl	REAL300017208918	0	34	-1.0	-55.28	293.09	5.97	-49.31
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017208919	0	37	-1.0	-63.44	305.60	5.84	-57.60
CC1=CSC(C2=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C2)=N1	REAL300017208920	0	40	-1.0	-57.44	343.70	6.32	-51.12
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1F	REAL300017208921	0	37	-1.0	-46.56	329.85	5.49	-41.07
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017208922	0	40	-1.0	-46.24	335.24	5.65	-40.59
CC1=C(Br)C=CC=C1CS(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017208923	0	37	-1.0	-61.88	312.64	6.74	-55.14
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017208924	0	34	-1.0	-60.50	303.31	6.24	-54.26
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017208925	0	31	-1.0	-53.22	295.53	5.98	-47.24
CC1=CC(C(N)=O)=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017208926	0	38	-1.0	-65.04	313.39	2.28	-62.76
CCCCCCCCOC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1	REAL300017208927	0	56	-1.0	-56.77	436.84	9.80	-46.97
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1	REAL300017208928	0	46	-1.0	-63.67	367.33	7.19	-56.48
CCCOC1=CC=C(Br)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017208929	0	41	-1.0	-43.59	347.05	6.49	-37.10
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017208930	0	37	-1.0	-59.45	310.63	6.63	-52.82
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1F	REAL300017208931	0	37	-1.0	-61.30	310.61	6.56	-54.74
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017208932	0	37	-1.0	-60.49	317.72	6.89	-53.60
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017208933	0	35	-1.0	-41.68	309.88	5.06	-36.62
COC1=CC2=C(C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C(=O)NCCC2	REAL300017208934	0	46	-1.0	-50.21	358.47	3.26	-46.95
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])S2)C1	REAL300017208935	0	42	-1.0	-62.06	344.45	5.34	-56.72
CC1=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017208936	0	38	-1.0	-59.42	327.95	7.35	-52.07
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C(N)=O)=C(Br)C=C1F	REAL300017208937	0	35	-1.0	-43.14	310.94	1.77	-41.37
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017208938	0	34	-1.0	-59.95	306.53	6.34	-53.61
CCC(C)OC1=CC=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017208939	0	44	-1.0	-61.65	348.18	6.54	-55.11
CC(CC(F)(F)F)CS(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017208940	0	36	-1.0	-63.79	294.86	5.24	-58.55
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017208941	0	38	-1.0	-49.09	311.42	6.24	-42.85
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C2)=N1	REAL300017208942	0	43	-1.0	-45.55	342.08	3.93	-41.62
COC1=CC(F)=CC=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017208943	0	35	-1.0	-43.25	289.33	4.44	-38.81
COC(=O)C1=C(C)C=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])O1	REAL300017208944	0	37	-1.0	-56.00	318.97	4.47	-51.53
CCC1=NC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CN1CC1CC1	REAL300017208945	0	44	-1.0	-62.66	352.03	6.70	-55.96
CC(=O)N1CC2=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C2C1	REAL300017208946	0	42	-1.0	-66.94	342.48	5.41	-61.53
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017208947	0	34	-1.0	-55.32	298.04	4.50	-50.82
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017208948	0	34	-1.0	-68.35	311.02	4.91	-63.44
CCCOC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C(C)C	REAL300017208949	0	50	-1.0	-57.13	389.07	7.92	-49.21
CC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017208950	0	39	-1.0	-45.59	314.31	6.49	-39.10
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(C2CC2)C=NN1C	REAL300017208951	0	38	-1.0	-49.19	292.77	3.76	-45.43
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017208952	0	44	-1.0	-41.30	360.51	6.57	-34.73
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017208953	0	45	-1.0	-56.89	374.96	8.18	-48.71
COC(CS(=O)(=O)N(C)C(C)(C)C(=O)[O-])C1=CC=C(F)C=C1	REAL300017208954	0	41	-1.0	-59.90	340.78	6.17	-53.73
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017208955	0	43	-1.0	-52.72	339.72	5.83	-46.89
COC(=O)NC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1Cl	REAL300017208956	0	39	-1.0	-56.66	339.66	3.71	-52.95
COC(=O)C1=CC=CC2=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=CC=C12	REAL300017208957	0	43	-1.0	-46.82	343.56	6.96	-39.86
COC(=O)NC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C	REAL300017208958	0	42	-1.0	-61.70	343.45	3.99	-57.71
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CC1(C(F)F)CCCC1	REAL300017208959	0	40	-1.0	-57.81	306.59	6.22	-51.59
CCOC1(CS(=O)(=O)N(C)C(C)(C)C(=O)[O-])CCOCC1	REAL300017208960	0	45	-1.0	-62.88	335.86	3.73	-59.15
COC(=O)C1=CC(F)=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1F	REAL300017208961	0	37	-1.0	-46.36	319.52	5.06	-41.30
CC(=O)N1CCC2=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C(Cl)C=C21	REAL300017208962	0	42	-1.0	-55.14	343.81	5.83	-49.31
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C(F)(F)F)=NN1C	REAL300017208963	0	34	-1.0	-40.18	300.16	2.82	-37.36
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017208964	0	42	-1.0	-58.35	358.24	8.93	-49.42
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017208965	0	34	-1.0	-38.13	294.33	5.58	-32.55
CC1=CC=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1Br	REAL300017208966	0	34	-1.0	-43.30	285.51	5.43	-37.87
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017208967	0	37	-1.0	-56.28	302.89	5.24	-51.04
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017208968	0	39	-1.0	-55.72	315.17	2.64	-53.08
COC1=CC(Br)=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017208969	0	35	-1.0	-56.19	308.28	4.77	-51.42
COC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017208970	0	37	-1.0	-54.19	313.00	5.57	-48.62
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017208971	0	37	-1.0	-40.05	303.34	5.87	-34.18
COCCN1C=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=N1	REAL300017208972	0	38	-1.0	-55.71	316.92	2.51	-53.20
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017208973	0	44	-1.0	-49.26	342.58	5.77	-43.49
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017208974	0	38	-1.0	-62.13	320.87	5.41	-56.72
CCCCCCCCN1N=C(C)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1C	REAL300017208975	0	58	-1.0	-49.07	440.08	8.90	-40.17
CC(C)S(=O)(=O)NC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1F	REAL300017208976	0	45	-1.0	-59.41	368.46	2.76	-56.65
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017208977	0	39	-1.0	-61.72	332.44	7.23	-54.49
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017208978	0	31	-1.0	-52.66	284.49	5.49	-47.17
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017208979	0	34	-1.0	-60.34	295.17	5.81	-54.53
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017208980	0	38	-1.0	-76.54	322.30	2.75	-73.79
CCN1C(=O)OC2=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC=C21	REAL300017208981	0	40	-1.0	-53.57	331.61	5.34	-48.23
CC1=C(Br)C=CC=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017208982	0	34	-1.0	-41.39	285.54	5.44	-35.95
COCC1=CC=CC=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017208983	0	38	-1.0	-50.57	297.94	4.16	-46.41
COC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC=C1Br	REAL300017208984	0	35	-1.0	-54.85	307.40	4.80	-50.05
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1	REAL300017208985	0	34	-1.0	-49.77	321.73	1.41	-48.36
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017208986	0	34	-1.0	-56.94	301.14	3.97	-52.97
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1	REAL300017208987	0	42	-1.0	-58.10	334.97	6.10	-52.00
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1	REAL300017208988	0	39	-1.0	-60.77	336.25	1.60	-59.17
CCS(=O)(=O)NCCC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])S1	REAL300017208989	0	45	-1.0	-64.50	393.34	2.60	-61.90
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C(OC)=C1	REAL300017208990	0	46	-1.0	-49.34	382.37	1.72	-47.62
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(CCNC(=O)C(C)(C)C)S1	REAL300017208991	0	50	-1.0	-66.09	412.87	5.95	-60.14
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1F	REAL300017208992	0	45	-1.0	-59.42	379.22	3.29	-56.13
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCCC1	REAL300017208993	0	46	-1.0	-61.20	361.52	5.41	-55.79
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1F	REAL300017208994	0	42	-1.0	-59.66	357.72	2.51	-57.15
CCC(=O)NCC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC=C1OC	REAL300017208995	0	48	-1.0	-63.78	388.39	3.99	-59.79
COC1=CC=C(Br)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017208996	0	35	-1.0	-43.03	296.72	4.13	-38.90
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017208997	0	46	-1.0	-61.00	371.23	5.26	-55.74
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017208998	0	40	-1.0	-62.31	339.65	3.25	-59.06
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017208999	0	33	-1.0	-41.78	305.39	4.34	-37.44
CC(=O)C1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC=C1Br	REAL300017209000	0	36	-1.0	-55.02	315.02	5.86	-49.16
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017209202	0	34	-1.0	-59.58	289.79	5.73	-53.85
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017209203	0	34	-1.0	-53.38	312.94	6.36	-47.02
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017209204	0	34	-1.0	-48.24	299.18	5.30	-42.94
CC1=CC(Br)=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209205	0	34	-1.0	-55.74	300.19	6.13	-49.61
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209206	0	42	-1.0	-61.18	329.43	2.76	-58.42
CSC1=CC=CC=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209207	0	35	-1.0	-45.25	287.32	5.16	-40.09
CC(=O)NC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1Br	REAL300017209208	0	38	-1.0	-59.54	332.98	4.48	-55.06
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209209	0	42	-1.0	-53.99	340.68	4.21	-49.78
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017209210	0	43	-1.0	-58.28	351.06	4.26	-54.02
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1	REAL300017209211	0	37	-1.0	-56.51	336.99	2.99	-53.52
COC1=C(F)C=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017209212	0	37	-1.0	-53.46	320.94	5.66	-47.80
COC(=O)NC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017209213	0	41	-1.0	-58.03	348.30	4.16	-53.87
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017209214	0	42	-1.0	-68.87	356.52	6.68	-62.19
COC(=O)C1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C(OC)=C1	REAL300017209215	0	41	-1.0	-46.10	337.58	5.05	-41.05
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209216	0	34	-1.0	-38.10	294.32	5.58	-32.52
CC1=CC(C)=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017209217	0	39	-1.0	-42.13	307.27	5.99	-36.14
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017209218	0	39	-1.0	-69.23	323.35	6.26	-62.97
CCS(=O)(=O)CCOC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1	REAL300017209219	0	47	-1.0	-66.37	392.95	3.54	-62.83
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017209220	0	37	-1.0	-67.26	296.82	1.30	-65.96
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C	REAL300017209221	0	41	-1.0	-59.02	337.85	5.78	-53.24
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017209222	0	36	-1.0	-55.28	303.84	4.51	-50.77
COC1=CC(F)=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C(F)=C1	REAL300017209223	0	35	-1.0	-60.79	292.11	4.28	-56.51
CCOC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C(C)=C1	REAL300017209224	0	41	-1.0	-42.87	315.51	5.07	-37.80
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209225	0	39	-1.0	-64.84	334.25	1.05	-63.79
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209226	0	40	-1.0	-55.66	320.24	5.91	-49.75
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017209227	0	35	-1.0	-46.66	292.65	4.65	-42.01
CSC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1	REAL300017209228	0	35	-1.0	-57.32	296.70	5.89	-51.43
CCCOC(=O)C1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1	REAL300017209229	0	43	-1.0	-56.22	354.62	7.26	-48.96
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1Br)OCCO2	REAL300017209230	0	37	-1.0	-44.04	311.75	4.02	-40.02
CCC(=O)NC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1	REAL300017209231	0	41	-1.0	-65.68	333.15	4.57	-61.11
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017209232	0	37	-1.0	-61.68	322.50	6.73	-54.95
CCN(CC1=CC=CC=C1)S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209233	0	42	-1.0	-60.74	324.74	6.57	-54.17
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017209234	0	30	-1.0	-42.15	276.61	3.34	-38.81
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017209235	0	37	-1.0	-47.72	297.49	4.14	-43.58
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017209236	0	36	-1.0	-46.24	288.69	4.59	-41.65
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017209237	0	43	-1.0	-60.43	354.53	7.00	-53.43
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017209238	0	31	-1.0	-50.65	281.74	4.91	-45.74
CC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C(F)(F)F	REAL300017209239	0	37	-1.0	-58.84	311.91	6.35	-52.49
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017209240	0	37	-1.0	-59.78	333.29	5.94	-53.84
CC1=NN(C)C2=NC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C12	REAL300017209241	0	39	-1.0	-56.89	323.97	4.58	-52.31
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017209242	0	34	-1.0	-60.05	310.06	6.37	-53.68
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CC1CCCN1C(=O)OCC1=CC=CC=C1	REAL300017209243	0	52	-1.0	-59.93	417.16	7.96	-51.97
CC1=NOC2=NC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C12	REAL300017209244	0	35	-1.0	-56.50	297.42	1.82	-54.68
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017209245	0	40	-1.0	-60.24	338.06	7.71	-52.53
COCC1=CC=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209246	0	38	-1.0	-61.42	312.70	4.59	-56.83
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017209247	0	33	-1.0	-39.03	295.47	5.50	-33.53
COC(=O)C1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C(C(=O)OC)S1	REAL300017209248	0	40	-1.0	-46.11	345.05	5.06	-41.05
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209249	0	37	-1.0	-44.74	299.82	5.37	-39.37
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017209250	0	34	-1.0	-62.46	296.09	6.14	-56.32
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017209251	0	43	-1.0	-58.34	350.91	2.86	-55.48
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017209252	0	38	-1.0	-60.25	328.59	5.57	-54.68
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017209253	0	31	-1.0	-39.89	285.99	5.37	-34.52
COC1=CC(OC)=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1Br	REAL300017209254	0	39	-1.0	-45.20	330.82	4.13	-41.07
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C	REAL300017209255	0	39	-1.0	-56.92	327.33	2.29	-54.63
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209256	0	36	-2.0	-98.35	297.74	5.45	-92.90
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017209257	0	33	-2.0	-112.68	302.20	5.89	-106.79
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017209258	0	40	-2.0	-97.29	341.41	4.02	-93.27
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209259	0	41	-2.0	-101.24	342.18	6.03	-95.21
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209260	0	40	-2.0	-112.14	333.04	5.50	-106.64
COC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1CC(=O)[O-]	REAL300017209261	0	40	-2.0	-119.13	336.41	5.52	-113.61
CC1=CC(C)=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017209262	0	39	-2.0	-103.23	307.81	5.89	-97.34
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209263	0	37	-2.0	-107.55	301.61	3.50	-104.05
COC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017209264	0	41	-2.0	-106.10	344.24	5.24	-100.86
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017209265	0	44	-2.0	-98.55	361.28	6.49	-92.06
CCOC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017209266	0	40	-2.0	-111.66	335.07	6.37	-105.29
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1	REAL300017209267	0	30	-2.0	-98.68	289.99	4.57	-94.11
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017209268	0	30	-2.0	-103.77	277.00	4.45	-99.32
CC1=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017209269	0	33	-2.0	-104.82	286.43	4.09	-100.73
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017209270	0	39	-2.0	-119.52	328.63	5.21	-114.31
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017209271	0	43	-2.0	-102.62	365.67	6.64	-95.98
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017209272	0	37	-2.0	-100.07	333.05	6.21	-93.86
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(Cl)=C1	REAL300017209273	0	43	-2.0	-102.17	375.49	7.12	-95.05
CC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017209274	0	40	-2.0	-97.91	336.70	5.99	-91.92
CC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017209275	0	46	-2.0	-103.83	379.53	7.31	-96.52
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017209276	0	33	-2.0	-97.47	313.62	6.26	-91.21
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017209277	0	33	-2.0	-96.25	308.09	5.77	-90.48
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1	REAL300017209278	0	30	-2.0	-98.20	298.76	5.29	-92.91
CC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017209279	0	39	-2.0	-115.12	313.22	6.04	-109.08
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209280	0	36	-2.0	-100.08	292.37	5.41	-94.67
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017209281	0	33	-2.0	-108.72	307.24	6.02	-102.70
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017209282	0	33	-2.0	-107.30	292.33	5.47	-101.83
CC1=C(C(=O)[O-])C=C(Br)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209283	0	36	-2.0	-104.19	311.75	5.94	-98.25
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017209284	0	33	-2.0	-97.96	293.01	5.31	-92.65
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017209285	0	33	-2.0	-102.38	290.60	5.46	-96.92
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209286	0	36	-2.0	-98.93	306.41	5.82	-93.11
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017209287	0	33	-2.0	-99.06	306.63	5.94	-93.12
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017209288	0	33	-2.0	-96.62	304.28	5.85	-90.77
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1F	REAL300017209289	0	36	-2.0	-100.93	308.91	5.58	-95.35
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1Br	REAL300017209290	0	36	-2.0	-101.09	313.85	5.99	-95.10
CCOC(=O)C1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC=C1F	REAL300017209291	0	40	-1.0	-55.02	338.66	6.44	-48.58
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017209292	0	39	-1.0	-52.96	314.02	4.39	-48.57
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017209293	0	31	-1.0	-40.11	271.14	4.83	-35.28
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209294	0	50	-1.0	-54.06	379.69	7.36	-46.70
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017209295	0	34	-1.0	-60.14	308.42	6.63	-53.51
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017209296	0	32	-1.0	-39.84	285.39	5.15	-34.69
CC(=O)NC1=CC(F)=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1Cl	REAL300017209297	0	38	-1.0	-50.33	329.88	3.89	-46.44
CC1CC2=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC=C2O1	REAL300017209298	0	39	-1.0	-57.46	314.55	5.46	-52.00
COC1=CC(Cl)=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1Cl	REAL300017209299	0	35	-1.0	-40.95	310.06	4.62	-36.33
CCC1=CC=CC(CC)=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209300	0	43	-1.0	-43.70	304.85	7.55	-36.15
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209301	0	43	-1.0	-52.84	336.19	2.92	-49.92
COC(=O)C1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CS1	REAL300017209302	0	34	-1.0	-57.99	304.17	4.53	-53.46
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209303	0	40	-1.0	-43.09	332.74	6.29	-36.80
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017209304	0	42	-1.0	-56.48	362.58	8.26	-48.22
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017209305	0	37	-1.0	-58.12	322.86	5.61	-52.51
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017209306	0	37	-1.0	-59.43	343.65	6.39	-53.04
COC(=O)C1=CC=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1C	REAL300017209307	0	40	-1.0	-46.54	316.53	5.40	-41.14
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017209308	0	33	-1.0	-54.21	306.97	6.14	-48.07
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209309	0	35	-1.0	-46.64	310.83	5.09	-41.55
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209310	0	43	-1.0	-45.95	329.68	4.57	-41.38
CCOC(=O)N1CCC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])CC1	REAL300017209311	0	45	-1.0	-64.56	349.12	4.81	-59.75
CC1=NC(C2=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C2)=CO1	REAL300017209312	0	40	-1.0	-48.45	330.69	3.39	-45.06
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017209313	0	30	-1.0	-50.54	284.21	3.92	-46.62
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017209314	0	34	-1.0	-58.29	283.68	3.53	-54.76
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017209315	0	39	-1.0	-58.48	311.17	5.47	-53.01
COC1=CC=C(Cl)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209316	0	35	-1.0	-43.52	294.15	4.06	-39.46
COC(=O)C1=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C2=CC=CC=C2S1	REAL300017209317	0	40	-1.0	-55.69	328.91	6.72	-48.97
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1CCN(C(=O)OCC2=CC=CC=C2)CC1	REAL300017209318	0	52	-1.0	-65.18	409.02	7.85	-57.33
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1CCCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017209319	0	52	-1.0	-52.77	411.74	7.39	-45.38
COC(=O)CC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1	REAL300017209320	0	40	-1.0	-64.14	333.47	6.32	-57.82
CC1=CC=C(N2C=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=N2)C=C1	REAL300017209321	0	41	-1.0	-56.13	339.18	6.68	-49.45
CN(C(C)(C)C(=O)[O-])S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017209322	0	49	-1.0	-62.45	396.55	7.06	-55.39
CN(C(C)(C)C(=O)[O-])S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017209323	0	49	-1.0	-53.78	389.32	6.50	-47.28
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017209324	0	46	-1.0	-60.30	376.78	6.00	-54.30
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])S1	REAL300017209325	0	33	-1.0	-53.79	297.32	5.35	-48.44
CC(=O)N1CCC2=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C21	REAL300017209326	0	42	-1.0	-71.14	336.78	5.91	-65.23
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017209327	0	31	-1.0	-42.52	279.94	5.27	-37.25
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017209328	0	31	-1.0	-52.78	293.62	5.91	-46.87
COC1=CC(C)=CC(C)=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209329	0	41	-1.0	-48.40	315.69	6.17	-42.23
COC(=O)C1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1F	REAL300017209330	0	37	-1.0	-55.41	316.78	5.52	-49.89
COC1=CC=C(Cl)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209331	0	35	-1.0	-43.67	299.12	4.67	-39.00
COC1=CC=C(C)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209332	0	38	-1.0	-43.70	293.68	4.14	-39.56
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017209333	0	32	-1.0	-53.28	297.98	5.72	-47.56
COC1=CC(C)=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1Cl	REAL300017209334	0	38	-1.0	-41.46	312.82	4.76	-36.70
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])S1	REAL300017209335	0	37	-1.0	-55.51	336.68	5.79	-49.72
CC(=O)NC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1F	REAL300017209336	0	38	-1.0	-59.31	319.79	3.81	-55.50
COC1=CC(Cl)=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1OC	REAL300017209337	0	39	-1.0	-43.70	323.26	3.99	-39.71
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017209338	0	35	-1.0	-56.35	302.94	4.47	-51.88
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017209339	0	34	-1.0	-54.58	301.79	5.89	-48.69
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C	REAL300017209340	0	42	-1.0	-60.83	349.67	1.80	-59.03
CCOC(=O)C1=CC2=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC=C2S1	REAL300017209341	0	43	-1.0	-56.96	372.23	7.91	-49.05
COC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C(Br)=C1	REAL300017209342	0	35	-1.0	-42.97	296.71	4.13	-38.84
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017209343	0	36	-1.0	-60.31	314.33	0.54	-59.77
CC1=CC2=C(C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-])OCO2	REAL300017209344	0	37	-1.0	-43.44	290.47	3.56	-39.88
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC(Br)=CC=C2OC1	REAL300017209345	0	37	-1.0	-41.87	322.82	5.41	-36.46
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209346	0	37	-1.0	-47.89	304.09	5.54	-42.35
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017209347	0	31	-1.0	-39.82	281.46	5.27	-34.55
CC1=CC(F)=CC(C)=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209348	0	37	-1.0	-47.55	283.16	5.60	-41.95
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017209349	0	31	-1.0	-39.53	283.98	5.35	-34.18
COC1=CC2=C(C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-])OCC(=O)N2	REAL300017209350	0	41	-1.0	-46.92	333.52	1.62	-45.30
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017209351	0	32	-1.0	-48.39	280.75	2.75	-45.64
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017209352	0	31	-1.0	-51.02	275.33	4.91	-46.11
COC(=O)C1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1OC	REAL300017209353	0	41	-1.0	-57.40	339.54	5.55	-51.85
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017209354	0	35	-1.0	-60.79	308.71	2.14	-58.65
CCOC1=CC=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209355	0	38	-1.0	-61.48	308.99	5.09	-56.39
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL300017209356	0	42	-1.0	-63.34	335.64	6.32	-57.02
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017209357	0	35	-1.0	-56.61	314.16	6.01	-50.60
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017209358	0	33	-2.0	-96.05	302.92	5.57	-90.48
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209359	0	37	-2.0	-105.96	310.71	4.74	-101.22
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017209360	0	34	-2.0	-117.36	294.74	3.45	-113.91
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017209361	0	37	-2.0	-102.31	316.40	6.73	-95.58
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017209362	0	33	-2.0	-98.88	295.63	5.41	-93.47
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017209363	0	39	-2.0	-102.13	328.55	7.01	-95.12
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017209364	0	33	-2.0	-101.34	288.84	4.87	-96.47
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017209365	0	36	-2.0	-105.01	307.15	6.21	-98.80
COC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017209366	0	37	-2.0	-122.90	313.21	5.46	-117.44
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017209367	0	37	-2.0	-101.27	316.05	5.71	-95.56
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017209368	0	37	-2.0	-101.12	323.23	5.73	-95.39
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017209369	0	33	-2.0	-91.25	288.80	4.86	-86.39
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017209370	0	33	-2.0	-99.64	298.56	5.83	-93.81
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209371	0	36	-2.0	-102.05	308.48	5.49	-96.56
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017209372	0	41	-2.0	-101.32	349.65	6.82	-94.50
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017209373	0	33	-2.0	-96.05	295.23	5.07	-90.98
CC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017209374	0	39	-2.0	-108.37	323.52	6.61	-101.76
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017209375	0	35	-2.0	-94.81	314.15	6.07	-88.74
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1Br	REAL300017209376	0	33	-2.0	-98.59	300.20	5.47	-93.12
COC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017209377	0	37	-2.0	-103.67	320.21	5.39	-98.28
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017209378	0	33	-2.0	-98.91	302.31	5.92	-92.99
CC1=C(Br)C=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017209379	0	36	-2.0	-100.05	320.71	6.49	-93.56
CC1=C(Br)C=C(C(=O)[O-])C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209380	0	36	-2.0	-99.13	310.43	5.90	-93.23
CC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017209381	0	36	-2.0	-116.43	311.33	6.09	-110.34
CC1=CC(F)=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017209382	0	36	-2.0	-98.84	303.54	5.40	-93.44
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1Cl	REAL300017209383	0	36	-2.0	-101.91	311.67	5.89	-96.02
CC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017209384	0	36	-2.0	-114.25	317.72	6.40	-107.85
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209385	0	36	-2.0	-104.02	307.17	5.83	-98.19
COC1=CC(Cl)=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017209386	0	37	-2.0	-106.28	320.23	5.40	-100.88
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017209387	0	37	-2.0	-99.05	327.71	5.44	-93.61
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017209388	0	35	-2.0	-88.48	298.10	5.82	-82.66
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017209389	0	30	-2.0	-102.65	278.38	4.64	-98.01
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017209390	0	36	-2.0	-116.55	308.27	6.21	-110.34
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017209391	0	35	-2.0	-118.57	312.32	6.44	-112.13
CC1=CC(C)=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C(C)=C1CC(=O)[O-]	REAL300017209392	0	45	-2.0	-101.18	340.25	7.23	-93.95
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017209393	0	35	-2.0	-104.62	301.53	6.55	-98.07
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1	REAL300017209394	0	42	-2.0	-121.86	335.00	7.10	-114.76
CC1=C(Cl)C=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017209395	0	36	-2.0	-99.80	316.69	6.40	-93.40
CC1=C(F)C=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017209396	0	36	-2.0	-98.73	307.98	6.01	-92.72
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017209397	0	39	-2.0	-110.73	325.21	7.07	-103.66
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017209398	0	32	-1.0	-46.26	284.14	4.97	-41.29
COC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C(=O)N(C)C	REAL300017209399	0	45	-1.0	-58.97	360.89	4.64	-54.33
CC1CC2=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC(Cl)=C2O1	REAL300017209400	0	39	-1.0	-50.85	329.36	5.46	-45.39
CC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017209401	0	36	-1.0	-53.48	301.59	6.00	-47.48
CCOC(=O)C1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017209402	0	45	-1.0	-51.43	372.18	7.43	-44.00
CC1=CC=C(Br)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209403	0	34	-1.0	-42.89	288.70	5.54	-37.35
COC(=O)C1=COC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209404	0	34	-1.0	-57.64	301.42	3.84	-53.80
COC1=CC=CC=C1N1C=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=N1	REAL300017209405	0	42	-1.0	-61.59	345.68	5.68	-55.91
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017209406	0	33	-1.0	-56.39	289.53	4.38	-52.01
CC(=O)N(C)C1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1	REAL300017209407	0	41	-1.0	-62.72	323.08	5.13	-57.59
CC(=O)NC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC=C1C	REAL300017209408	0	41	-1.0	-74.33	330.56	4.56	-69.77
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017209409	0	36	-1.0	-68.75	306.78	5.06	-63.69
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017209410	0	37	-1.0	-48.90	296.34	2.08	-46.82
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL300017209411	0	43	-1.0	-59.24	331.87	5.40	-53.84
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017209412	0	33	-1.0	-52.13	292.25	4.09	-48.04
CC1=CC=C(Cl)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209413	0	34	-1.0	-43.44	285.99	5.43	-38.01
COC1=CC=CC(OC)=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209414	0	39	-1.0	-66.32	310.37	5.26	-61.06
CC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CN=C1Cl	REAL300017209415	0	33	-1.0	-52.07	288.29	4.15	-47.92
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017209416	0	37	-1.0	-54.21	306.93	3.40	-50.81
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017209417	0	30	-1.0	-53.09	278.12	4.63	-48.46
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL300017209418	0	40	-1.0	-57.82	331.04	6.62	-51.20
COC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC(OC)=C1	REAL300017209419	0	39	-1.0	-60.23	316.45	3.45	-56.78
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017209420	0	32	-1.0	-40.23	285.43	5.14	-35.09
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)N=CN2C	REAL300017209421	0	37	-1.0	-53.13	305.49	5.77	-47.36
CC1=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017209422	0	39	-1.0	-62.25	302.73	6.15	-56.10
CCC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1CC	REAL300017209423	0	43	-1.0	-58.79	334.54	7.40	-51.39
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209424	0	39	-1.0	-46.47	305.63	6.22	-40.25
CC1=CC=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1Cl	REAL300017209425	0	34	-1.0	-43.94	283.34	5.36	-38.58
COC(=O)C1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C(C)O1	REAL300017209426	0	37	-1.0	-43.19	312.88	3.94	-39.25
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CN=C1N	REAL300017209427	0	32	-1.0	-40.56	275.21	2.27	-38.29
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017209428	0	37	-1.0	-43.57	297.33	6.10	-37.47
COC(=O)C1=NSC=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209429	0	33	-1.0	-47.52	285.16	2.82	-44.70
COC(=O)C1=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])SC=N1	REAL300017209430	0	33	-1.0	-57.90	295.41	2.70	-55.20
CC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC(C)=C1F	REAL300017209431	0	37	-1.0	-54.46	303.62	6.20	-48.26
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017209432	0	39	-1.0	-72.16	317.06	3.30	-68.86
CN(C(C)(C)C(=O)[O-])S(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017209433	0	42	-1.0	-58.59	321.67	2.88	-55.71
COC(=O)C1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CN1C	REAL300017209434	0	38	-1.0	-64.10	318.46	5.03	-59.07
CC(C)C(=O)C1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1	REAL300017209435	0	42	-1.0	-59.95	339.92	6.68	-53.27
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017209436	0	34	-1.0	-61.42	305.48	6.26	-55.16
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017209437	0	34	-1.0	-60.76	306.04	6.27	-54.49
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017209438	0	31	-1.0	-44.81	271.81	5.33	-39.48
COC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CN=C1Cl	REAL300017209439	0	34	-1.0	-51.70	297.97	2.80	-48.90
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL300017209440	0	35	-1.0	-64.00	309.58	6.13	-57.87
COC(=O)C1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=N1	REAL300017209441	0	36	-1.0	-54.47	308.25	3.73	-50.74
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017209442	0	30	-1.0	-41.43	267.00	3.55	-37.88
COCC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1	REAL300017209443	0	38	-1.0	-58.78	311.58	4.60	-54.18
COC1=CC(C#N)=CC=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209444	0	36	-1.0	-42.90	303.60	4.78	-38.12
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209445	0	37	-1.0	-58.58	328.99	6.01	-52.57
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017209446	0	34	-1.0	-40.64	296.25	2.26	-38.38
CCOC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=N1	REAL300017209447	0	37	-1.0	-55.23	306.56	2.44	-52.79
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300017209448	0	40	-1.0	-71.51	341.55	3.07	-68.44
CC(=O)NC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC=C1F	REAL300017209449	0	38	-1.0	-63.49	318.80	3.82	-59.67
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C21	REAL300017209450	0	45	-1.0	-70.64	349.14	6.32	-64.32
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017209451	0	34	-1.0	-60.40	284.76	3.69	-56.71
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209452	0	37	-1.0	-39.21	306.38	5.94	-33.27
CCN(CC)S(=O)(=O)C1=CC=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209453	0	48	-1.0	-63.90	394.24	4.54	-59.36
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209454	0	41	-1.0	-49.33	343.10	1.69	-47.64
CC(=O)N1CCC2=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C2CC1	REAL300017209455	0	48	-1.0	-65.29	370.66	6.82	-58.47
COC(=O)C1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C(F)(F)F	REAL300017209456	0	40	-1.0	-54.82	342.41	6.30	-48.52
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209457	0	40	-1.0	-42.84	324.92	6.68	-36.16
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017209458	0	34	-1.0	-44.90	288.97	5.69	-39.21
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017209459	0	34	-1.0	-40.77	286.95	5.82	-34.95
COCCNC(=O)C1=CC=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209460	0	45	-1.0	-70.23	369.16	3.06	-67.17
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209461	0	44	-1.0	-47.75	358.91	5.77	-41.98
CCOC(=O)C1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC=C1C	REAL300017209462	0	43	-1.0	-59.04	350.02	6.94	-52.10
CCOC(=O)CC1=CC=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209463	0	43	-1.0	-65.37	356.44	7.23	-58.14
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1OC	REAL300017209464	0	42	-1.0	-53.49	350.69	4.18	-49.31
CCOC(=O)C1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C(F)C=C1C	REAL300017209465	0	43	-1.0	-50.61	353.23	6.43	-44.18
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017209466	0	37	-1.0	-60.88	321.67	7.01	-53.87
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209467	0	40	-1.0	-55.58	337.03	5.88	-49.70
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017209468	0	41	-1.0	-59.75	331.81	8.28	-51.47
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1	REAL300017209469	0	45	-1.0	-58.88	375.66	2.67	-56.21
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CC1=CC=CC=C1Br	REAL300017209470	0	34	-1.0	-61.76	297.90	6.19	-55.57
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CN1C	REAL300017209471	0	43	-1.0	-61.66	359.29	6.15	-55.51
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017209472	0	35	-1.0	-61.59	303.94	5.61	-55.98
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017209473	0	34	-1.0	-59.03	290.69	5.79	-53.24
CC1=NC(Cl)=CC=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209474	0	33	-1.0	-40.96	274.69	3.37	-37.59
CC1=NC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C(Br)N1C	REAL300017209475	0	34	-1.0	-64.15	300.60	4.51	-59.64
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017209476	0	32	-1.0	-51.15	280.43	3.65	-47.50
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209477	0	44	-1.0	-72.73	349.57	5.66	-67.07
COC(=O)C1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C(F)=C1	REAL300017209478	0	37	-1.0	-50.52	315.13	4.97	-45.55
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209479	0	42	-1.0	-50.66	351.90	3.77	-46.89
CC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C(=O)OC(C)C	REAL300017209480	0	46	-1.0	-59.28	370.26	7.65	-51.63
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1	REAL300017209481	0	43	-1.0	-60.81	360.18	4.09	-56.72
COC(=O)C1(CS(=O)(=O)N(C)C(C)(C)C(=O)[O-])CCCC1	REAL300017209482	0	43	-1.0	-65.57	327.93	6.76	-58.81
COCC1=CC(Cl)=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209483	0	38	-1.0	-57.19	329.28	5.08	-52.11
CC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC=C1C(F)(F)F	REAL300017209484	0	37	-1.0	-54.52	311.92	6.34	-48.18
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017209485	0	42	-1.0	-56.89	363.67	8.22	-48.67
COC(=O)CC1=CC=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209486	0	40	-1.0	-65.65	334.58	6.30	-59.35
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1Br	REAL300017209487	0	37	-1.0	-60.24	321.25	6.96	-53.28
COC(=O)C1(CS(=O)(=O)N(C)C(C)(C)C(=O)[O-])CCC1	REAL300017209488	0	40	-1.0	-67.69	317.09	5.43	-62.26
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017209489	0	31	-1.0	-53.94	290.55	5.17	-48.77
CC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1I	REAL300017209490	0	34	-1.0	-58.30	302.83	6.47	-51.83
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209491	0	44	-1.0	-60.45	367.33	5.21	-55.24
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209492	0	47	-1.0	-60.07	389.19	6.14	-53.93
COC(=O)C1(CS(=O)(=O)N(C)C(C)(C)C(=O)[O-])CCCCC1	REAL300017209493	0	46	-1.0	-67.73	339.68	6.88	-60.85
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209494	0	39	-1.0	-62.42	326.87	5.76	-56.66
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300017209495	0	33	-1.0	-70.12	286.21	4.11	-66.01
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1	REAL300017209496	0	44	-1.0	-61.20	357.31	8.69	-52.51
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017209497	0	34	-1.0	-60.26	314.97	6.72	-53.54
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017209498	0	34	-1.0	-60.68	305.85	6.32	-54.36
COC1=CC=C(Br)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1F	REAL300017209499	0	35	-1.0	-54.26	298.34	4.17	-50.09
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209500	0	41	-1.0	-61.18	334.28	7.32	-53.86
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017209501	0	35	-1.0	-60.39	308.43	6.64	-53.75
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017209502	0	33	-2.0	-92.44	299.51	4.96	-87.48
CC1=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C(C(N)=O)O1	REAL300017209503	0	35	-1.0	-44.80	294.57	-0.01	-44.81
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1OC	REAL300017209504	0	44	-2.0	-102.27	362.35	5.54	-96.73
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209505	0	37	-2.0	-102.85	311.21	4.95	-97.90
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017209506	0	33	-2.0	-125.90	282.65	5.05	-120.85
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017209507	0	40	-1.0	-63.95	321.79	5.73	-58.22
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CSC=C1C(F)F	REAL300017209508	0	31	-1.0	-39.90	266.37	4.11	-35.79
CN(C(C)(C)C(=O)[O-])S(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017209509	0	37	-1.0	-61.55	311.35	6.57	-54.98
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209510	0	47	-1.0	-45.96	368.06	6.87	-39.09
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017209511	0	36	-1.0	-49.05	288.66	4.65	-44.40
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC=C21	REAL300017209512	0	51	-1.0	-64.79	382.00	7.29	-57.50
COC(=O)C1=CN(C)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209513	0	38	-1.0	-53.96	318.27	4.47	-49.49
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1	REAL300017209514	0	45	-1.0	-59.38	353.04	4.92	-54.46
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017209515	0	46	-1.0	-70.85	368.29	7.52	-63.33
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C21	REAL300017209516	0	45	-1.0	-71.12	358.44	6.80	-64.32
CSC1=CC=C(OC2=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C2)C=C1	REAL300017209517	0	46	-1.0	-56.43	386.73	8.72	-47.71
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017209518	0	38	-1.0	-57.65	307.91	4.61	-53.04
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=NN1C1CCC1	REAL300017209519	0	38	-1.0	-54.34	303.51	4.67	-49.67
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017209520	0	41	-1.0	-56.55	328.89	5.43	-51.12
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017209521	0	35	-3.0	-177.08	314.34	5.97	-171.11
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209522	0	37	-2.0	-113.14	311.70	4.20	-108.94
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017209523	0	33	-3.0	-189.54	288.72	3.51	-186.03
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017209523	1	34	-2.0	-99.77	290.82	2.77	-97.00
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017209524	0	32	-2.0	-108.70	281.99	4.14	-104.56
CC1=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C(C(=O)[O-])=NN1	REAL300017209525	0	33	-2.0	-124.88	271.25	2.27	-122.61
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209526	0	36	-2.0	-105.45	297.42	5.48	-99.97
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017209527	0	30	-2.0	-98.76	283.17	3.88	-94.88
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017209528	0	37	-1.0	-56.57	325.11	5.89	-50.68
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017209529	0	37	-1.0	-60.55	308.20	2.06	-58.49
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(Br)C=CO1	REAL300017209530	0	28	-1.0	-57.13	260.50	3.72	-53.41
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN=C2CCCCN12	REAL300017209531	0	38	-1.0	-48.18	297.24	4.31	-43.87
COC1=C(F)C=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1F	REAL300017209532	0	35	-1.0	-52.91	303.50	4.41	-48.50
COC1=CC(F)=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1F	REAL300017209533	0	35	-1.0	-42.59	295.89	3.75	-38.84
CCCCCOC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C(C)C	REAL300017209534	0	56	-1.0	-56.96	432.07	9.48	-47.48
COC1=CC(C(C)C)=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C	REAL300017209535	0	47	-1.0	-52.69	351.50	5.96	-46.73
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209536	0	41	-1.0	-44.10	328.44	5.82	-38.28
CCOCCOC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C(C)C	REAL300017209537	0	54	-1.0	-58.94	423.06	7.34	-51.60
CC1CC2=CC=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C2O1	REAL300017209538	0	39	-1.0	-47.59	310.85	5.01	-42.58
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN=C(C(C)(C)C)S1	REAL300017209539	0	39	-1.0	-55.13	327.04	4.65	-50.48
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1	REAL300017209540	0	39	-1.0	-57.13	323.40	6.52	-50.61
COC1=C(F)C=CC(F)=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209541	0	35	-1.0	-45.39	292.97	4.88	-40.51
CC1=C(Br)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C(C)S1	REAL300017209542	0	34	-1.0	-41.34	296.61	5.71	-35.63
CC1=CC(Cl)=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C(Br)=C1	REAL300017209543	0	34	-1.0	-43.16	298.45	6.44	-36.72
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C21	REAL300017209544	0	48	-1.0	-69.49	364.53	6.86	-62.63
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017209545	0	37	-1.0	-52.42	308.12	5.04	-47.38
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C21	REAL300017209546	0	45	-1.0	-69.81	356.59	6.47	-63.34
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=NN1C	REAL300017209547	0	31	-1.0	-51.24	276.19	2.89	-48.35
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017209548	0	33	-1.0	-53.39	291.44	4.02	-49.37
CC1=NN2C=CC=NC2=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209549	0	36	-1.0	-67.26	296.00	4.98	-62.28
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017209550	0	35	-1.0	-46.03	309.95	4.80	-41.23
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017209551	0	34	-1.0	-59.54	297.25	6.35	-53.19
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017209552	0	35	-1.0	-45.36	310.58	4.89	-40.47
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017209553	0	34	-1.0	-69.01	306.45	4.80	-64.21
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C2CC2)=NN1C	REAL300017209554	0	38	-1.0	-45.37	308.23	4.17	-41.20
CC1=CC(C)=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C(C)=C1F	REAL300017209555	0	40	-1.0	-48.56	302.58	6.18	-42.38
COC1=CC=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1OC	REAL300017209556	0	39	-1.0	-48.93	312.12	4.24	-44.69
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017209557	0	40	-1.0	-61.14	325.92	2.09	-59.05
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(C#N)=C1	REAL300017209558	0	32	-1.0	-53.32	298.00	5.73	-47.59
COC1=CC=C(F)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1OC	REAL300017209559	0	39	-1.0	-48.80	315.99	4.51	-44.29
COC(=O)C1=C(Br)OC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209560	0	34	-1.0	-53.33	320.17	4.48	-48.85
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(I)S1	REAL300017209561	0	28	-1.0	-54.47	278.16	5.16	-49.31
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CCCC1	REAL300017209562	0	44	-1.0	-46.68	340.27	4.96	-41.72
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(C#N)SC2=CC=CC=C21	REAL300017209563	0	35	-1.0	-51.67	303.87	6.27	-45.40
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1	REAL300017209564	0	37	-2.0	-112.91	329.72	5.95	-106.96
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CC1	REAL300017209565	0	38	-1.0	-46.48	308.33	4.06	-42.42
CN(C(=O)CC1=C(Cl)C=CC=C1Cl)C(C)(C)C(=O)[O-]	REAL300017209566	0	33	-1.0	-56.30	294.67	8.82	-47.48
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017209567	0	35	-1.0	-58.54	296.71	4.42	-54.12
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017209568	0	35	-1.0	-48.25	310.03	4.81	-43.44
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017209569	0	34	-1.0	-46.31	284.53	3.62	-42.69
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C2N=NN(C)C2=CC=C1	REAL300017209570	0	36	-1.0	-61.31	300.41	2.70	-58.61
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017209571	0	31	-2.0	-101.20	293.61	4.26	-96.94
CC1=CC(C)=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1Br	REAL300017209572	0	37	-1.0	-40.92	303.87	6.04	-34.88
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017209573	0	37	-1.0	-40.93	324.07	5.41	-35.52
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017209574	0	34	-1.0	-45.00	286.81	4.66	-40.34
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL300017209575	0	41	-1.0	-46.73	323.79	4.42	-42.31
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209576	0	49	-1.0	-53.02	363.88	7.94	-45.08
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017209577	0	37	-1.0	-55.79	328.70	6.70	-49.09
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017209578	0	41	-1.0	-55.95	331.10	5.54	-50.41
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017209579	0	35	-1.0	-53.44	287.98	5.31	-48.13
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017209580	0	42	-1.0	-44.51	352.21	7.25	-37.26
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(C)(C)C(N)=O)C=C1	REAL300017209581	0	44	-1.0	-67.75	347.26	3.25	-64.50
COC1=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017209582	0	40	-1.0	-74.19	321.49	6.52	-67.67
COC(=O)C1=NN(C)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209583	0	37	-1.0	-55.33	310.56	3.12	-52.21
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1C#N	REAL300017209584	0	32	-1.0	-42.72	275.14	4.64	-38.08
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C2CCCC2=NN1C	REAL300017209585	0	38	-1.0	-55.30	300.13	4.35	-50.95
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017209586	0	35	-1.0	-51.07	313.94	6.19	-44.88
COC(=O)C1=CC2=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C2C=C1	REAL300017209587	0	43	-1.0	-52.80	356.25	7.23	-45.57
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C(F)(F)CC(F)(F)F)=C1	REAL300017209588	0	40	-1.0	-60.77	346.62	7.46	-53.31
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=NN1C(C)(C)C	REAL300017209589	0	40	-1.0	-57.13	311.69	4.72	-52.41
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN(C(C)(C)C)N=C1	REAL300017209590	0	40	-1.0	-56.30	321.69	4.62	-51.68
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CNN=C1C1CCC1	REAL300017209591	0	38	-1.0	-44.40	301.88	3.31	-41.09
CC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CN=C1C(F)(F)F	REAL300017209592	0	36	-1.0	-51.28	308.57	4.74	-46.54
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017209593	0	34	-1.0	-53.15	302.62	5.91	-47.24
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017209594	0	31	-1.0	-41.59	264.51	4.19	-37.40
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017209595	0	31	-1.0	-52.57	288.10	5.02	-47.55
CN(C(C)(C)C(=O)[O-])S(=O)(=O)N1CCC(F)(F)CC1	REAL300017209596	0	36	-1.0	-55.66	281.84	4.00	-51.66
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017209597	0	34	-1.0	-54.13	309.39	6.25	-47.88
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017209598	0	34	-1.0	-45.89	265.24	5.21	-40.68
CCCC(=O)C1=CC=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209599	0	42	-1.0	-69.52	342.20	6.90	-62.62
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017209600	0	42	-1.0	-44.78	324.99	7.38	-37.40
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C	REAL300017209601	0	41	-1.0	-66.85	337.68	6.54	-60.31
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017209602	0	37	-1.0	-41.99	318.25	5.30	-36.69
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F	REAL300017209603	0	36	-1.0	-43.92	313.37	5.07	-38.85
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1	REAL300017209604	0	41	-1.0	-54.97	352.71	5.64	-49.33
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017209605	0	40	-1.0	-64.07	330.91	4.94	-59.13
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017209606	0	31	-1.0	-41.80	264.86	4.29	-37.51
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017209607	0	34	-1.0	-40.81	276.64	5.38	-35.43
COC(=O)C1=C(C)SC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209608	0	37	-1.0	-54.87	324.03	5.33	-49.54
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017209609	0	38	-1.0	-51.62	309.66	6.40	-45.22
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(Br)C=NC=C2S1	REAL300017209610	0	33	-1.0	-53.30	312.04	5.19	-48.11
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017209611	0	41	-1.0	-46.82	320.06	4.92	-41.90
CCC(C)N1N=CC=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209612	0	40	-1.0	-49.95	317.76	4.06	-45.89
CNC(=O)NC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1	REAL300017209613	0	40	-1.0	-66.43	327.73	2.39	-64.04
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(S(C)(=O)=O)=CS1	REAL300017209614	0	34	-1.0	-62.22	312.06	1.47	-60.75
CN(C1CCCCCC1)S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209615	0	45	-1.0	-51.42	320.90	5.09	-46.33
COC1=CC(F)=C(F)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209616	0	35	-1.0	-41.84	295.58	4.51	-37.33
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CCOCC1	REAL300017209617	0	45	-1.0	-45.48	347.57	3.17	-42.31
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C(C)(F)F)=C1	REAL300017209618	0	37	-1.0	-57.05	310.71	6.36	-50.69
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017209619	0	35	-1.0	-59.55	296.88	4.46	-55.09
CN(C(C)(C)C(=O)[O-])S(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017209620	0	46	-1.0	-41.57	350.09	6.96	-34.61
CC1=CC(C)=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C2=NC=CC=C12	REAL300017209621	0	42	-1.0	-62.17	321.37	6.74	-55.43
CN(C(C)(C)C(=O)[O-])S(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017209622	0	39	-1.0	-43.56	306.70	4.26	-39.30
CCOCC1=CC=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209623	0	41	-1.0	-61.55	334.56	5.56	-55.99
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(Br)C=CC=C2S1	REAL300017209624	0	34	-1.0	-57.58	316.97	6.97	-50.61
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017209625	0	33	-2.0	-114.44	291.32	4.94	-109.50
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1	REAL300017209626	0	33	-2.0	-98.33	296.77	5.51	-92.82
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C2=CC=CC=C2)=NN1C	REAL300017209627	0	41	-1.0	-49.95	337.97	5.35	-44.60
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017209628	0	44	-1.0	-56.92	344.36	5.88	-51.04
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017209629	0	42	-1.0	-49.10	343.82	7.15	-41.95
CC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC(C)=C1Br	REAL300017209630	0	37	-1.0	-54.87	314.29	6.62	-48.25
CCN1N=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1Cl	REAL300017209631	0	34	-1.0	-42.40	296.55	3.19	-39.21
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017209632	0	35	-1.0	-60.20	312.45	6.73	-53.47
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C2	REAL300017209633	0	37	-1.0	-55.45	342.83	6.19	-49.26
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017209634	0	31	-1.0	-56.96	283.96	5.61	-51.35
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017209635	0	33	-1.0	-51.46	294.97	4.05	-47.41
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017209636	0	36	-1.0	-59.16	307.98	5.29	-53.87
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017209637	0	36	-1.0	-48.49	305.58	5.13	-43.36
CC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C2=CC=CC=C12	REAL300017209638	0	40	-1.0	-47.79	311.34	7.00	-40.79
COC1=CC=C(Br)C(F)=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209639	0	35	-1.0	-45.35	309.60	5.64	-39.71
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017209640	0	38	-1.0	-60.18	314.44	5.23	-54.95
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)C(=O)N2C	REAL300017209641	0	45	-1.0	-57.59	362.20	6.40	-51.19
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017209642	0	31	-1.0	-47.71	282.54	4.85	-42.86
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])O1	REAL300017209643	0	37	-1.0	-64.48	325.15	1.40	-63.08
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1=CC=CC=C1	REAL300017209644	0	41	-1.0	-58.76	338.86	5.76	-53.00
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017209645	0	37	-1.0	-60.92	331.18	2.63	-58.29
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C=CC1=CC=C(F)C=C1	REAL300017209646	0	35	-1.0	-57.09	299.83	6.35	-50.74
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017209647	0	35	-1.0	-57.48	314.46	6.79	-50.69
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017209648	0	35	-1.0	-56.56	314.71	6.91	-49.65
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017209649	0	35	-1.0	-57.95	301.76	6.29	-51.66
COC(=O)C1CCCCN1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209650	0	42	-1.0	-42.66	307.28	5.01	-37.65
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C	REAL300017209651	0	53	-1.0	-59.05	386.19	9.04	-50.01
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1	REAL300017209652	0	34	-1.0	-59.74	302.91	5.65	-54.09
COC1=CC=C(C=C(C)S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1	REAL300017209653	0	42	-1.0	-43.48	333.43	5.36	-38.12
COC(=O)C=CC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1	REAL300017209654	0	41	-1.0	-59.95	343.16	6.78	-53.17
CCOC(=O)C1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=NN1	REAL300017209655	0	37	-1.0	-56.82	321.73	2.91	-53.91
CCOC(=O)C1=N[N-]C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209655	1	36	-2.0	-103.58	314.74	2.88	-100.70
CCOC(=O)C1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=N[N-]1	REAL300017209655	1	36	-2.0	-103.67	314.86	2.87	-100.80
COC1=CSC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1OC	REAL300017209656	0	36	-1.0	-61.22	310.85	3.03	-58.19
CN(C(C)(C)C(=O)[O-])S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL300017209657	0	43	-1.0	-49.27	315.36	4.75	-44.52
CN(CCC1=CC=CC=C1)S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209658	0	42	-1.0	-42.85	323.57	5.87	-36.98
CN(C(=O)N(C1=CC=CC=C1)C1=CC=CC=C1)C(C)(C)C(=O)[O-]	REAL300017209659	0	42	-1.0	-61.48	320.09	10.51	-50.97
CN(C(=O)N1CCC(CC2=CC=CC=C2)CC1)C(C)(C)C(=O)[O-]	REAL300017209660	0	48	-1.0	-61.38	353.44	10.49	-50.89
CN(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)(C)C(=O)[O-]	REAL300017209661	0	49	-1.0	-43.75	347.36	5.96	-37.79
CN(C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C)C(C)(C)C(=O)[O-]	REAL300017209662	0	50	-1.0	-62.16	369.74	7.53	-54.63
COC1=C(Br)C=CC(F)=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209663	0	35	-1.0	-44.95	305.74	5.38	-39.57
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017209664	0	35	-1.0	-41.01	301.41	4.96	-36.05
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017209665	0	35	-1.0	-45.15	302.58	4.09	-41.06
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL300017209666	0	37	-1.0	-47.41	298.11	4.32	-43.09
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C=CN2C	REAL300017209667	0	38	-1.0	-61.99	311.33	6.63	-55.36
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017209668	0	34	-1.0	-57.69	289.79	5.87	-51.82
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017209669	0	40	-1.0	-56.60	336.32	5.34	-51.26
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017209670	0	28	-1.0	-51.50	283.88	5.02	-46.48
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209671	0	44	-1.0	-50.22	343.79	6.70	-43.52
CC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC2=C1N(C)C(=O)C2(C)C	REAL300017209672	0	48	-1.0	-58.54	375.78	6.75	-51.79
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017209673	0	34	-1.0	-41.55	313.42	6.06	-35.49
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017209674	0	36	-1.0	-57.21	309.35	5.54	-51.67
COC(=O)[C@@H]1CCCN1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209675	0	39	-1.0	-58.21	309.47	4.05	-54.16
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(I)C=CS1	REAL300017209676	0	28	-1.0	-58.25	276.39	5.05	-53.20
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017209677	0	42	-1.0	-58.23	346.88	7.70	-50.53
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC=C1C(C)(F)F	REAL300017209678	0	37	-1.0	-46.95	282.07	5.74	-41.21
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017209679	0	36	-1.0	-57.43	312.53	3.46	-53.97
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017209680	0	32	-1.0	-45.51	291.30	3.97	-41.54
CC1=CC(Cl)=NC=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209681	0	33	-1.0	-48.20	278.89	3.41	-44.79
C=C(C)COC1=CC=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209682	0	42	-1.0	-62.15	341.29	6.49	-55.66
CCN1C=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C(C2CC2)=N1	REAL300017209683	0	41	-1.0	-46.03	330.84	5.01	-41.02
CC1=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C2=NSN=C2C=C1	REAL300017209684	0	35	-1.0	-59.22	288.05	3.61	-55.61
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017209685	0	37	-1.0	-50.66	318.22	7.08	-43.58
CC(=O)OC1CCN(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C1	REAL300017209686	0	39	-1.0	-51.53	313.87	3.45	-48.08
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017209687	0	41	-1.0	-56.84	348.43	8.79	-48.05
CCC1=CC(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=CC=C1Br	REAL300017209688	0	37	-1.0	-55.31	316.52	6.70	-48.61
CC1=NN(C2CCCC2)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209689	0	44	-1.0	-48.07	343.29	5.50	-42.57
COCCC1=CC=C(OC)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209690	0	45	-1.0	-46.06	358.97	4.67	-41.39
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017209691	0	37	-1.0	-45.79	310.26	7.04	-38.75
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C2COCCC2=NN1C	REAL300017209692	0	39	-1.0	-47.10	306.63	2.19	-44.91
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=C2OCCOC2=C1	REAL300017209693	0	37	-1.0	-50.98	320.41	4.16	-46.82
CC(=O)OCC1CCN(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])CC1	REAL300017209694	0	45	-1.0	-44.41	349.79	5.08	-39.33
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209695	0	45	-1.0	-59.63	360.80	4.57	-55.06
CN(C(C)(C)C(=O)[O-])S(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017209696	0	41	-1.0	-41.96	316.82	2.19	-39.77
COC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C(C)=N1	REAL300017209697	0	37	-1.0	-42.04	289.93	1.44	-40.60
COC1=NC=C(C)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209698	0	37	-1.0	-46.90	300.25	2.15	-44.75
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017209699	0	46	-1.0	-57.15	358.41	5.25	-51.90
COC1=NC=C(Cl)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209700	0	34	-1.0	-42.98	295.55	2.00	-40.98
COC1=NC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C	REAL300017209701	0	37	-1.0	-54.13	304.95	2.35	-51.78
CC(C)CN1C=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=N1	REAL300017209702	0	40	-1.0	-58.33	320.21	5.03	-53.30
CC1=NN(C(C)C)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209703	0	40	-1.0	-46.36	318.76	3.84	-42.52
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017209704	0	30	-1.0	-54.24	284.01	2.92	-51.32
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017209705	0	35	-1.0	-57.75	325.15	7.15	-50.60
COC(=O)C1=NC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1C	REAL300017209706	0	39	-1.0	-52.97	324.41	4.27	-48.70
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL300017209707	0	34	-1.0	-54.82	290.22	5.62	-49.20
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=NN1CC1CC1	REAL300017209708	0	38	-1.0	-47.67	304.71	4.47	-43.20
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017209709	0	38	-1.0	-63.01	317.69	6.03	-56.98
CC1=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=NN1C(C)C	REAL300017209710	0	40	-1.0	-44.90	316.94	3.93	-40.97
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017209711	0	38	-1.0	-59.57	317.01	7.05	-52.52
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CN=CC(C(F)F)=C1	REAL300017209712	0	33	-1.0	-54.79	284.85	3.94	-50.85
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C1	REAL300017209713	0	45	-1.0	-56.35	365.95	8.45	-47.90
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017209714	0	38	-1.0	-60.86	319.01	7.08	-53.78
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CNC2=CC(Cl)=CC=C21	REAL300017209715	0	35	-1.0	-45.91	305.38	4.70	-41.21
CN(C(=O)N1CC=C(Br)CC1)C(C)(C)C(=O)[O-]	REAL300017209716	0	33	-1.0	-57.55	265.74	6.71	-50.84
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017209717	0	34	-1.0	-53.27	292.62	5.18	-48.09
CN(C1CCS(=O)(=O)C1)S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209718	0	39	-1.0	-50.78	312.76	0.06	-50.72
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017209719	0	40	-2.0	-108.19	331.39	7.29	-100.90
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017209720	0	38	-1.0	-56.31	307.15	6.32	-49.99
CC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C(Cl)=C1Cl	REAL300017209721	0	34	-1.0	-43.39	298.52	5.82	-37.57
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017209722	0	35	-1.0	-47.96	306.40	4.10	-43.86
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017209723	0	38	-1.0	-56.06	326.16	5.98	-50.08
COC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C(C(F)F)=C1	REAL300017209724	0	38	-1.0	-53.28	308.94	4.87	-48.41
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)N(C)C(C)(C)C(=O)[O-]	REAL300017209725	0	37	-1.0	-42.33	317.70	2.46	-39.87
CC1=CC=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C2=NC=CC=C12	REAL300017209726	0	39	-1.0	-52.80	312.47	5.88	-46.92
CN(C(=O)N1CC(OCC2=CC=CC=C2)C1)C(C)(C)C(=O)[O-]	REAL300017209727	0	43	-1.0	-62.51	340.30	7.98	-54.53
CN(C(=O)N1CC(NC(=O)OC(C)(C)C)C1)C(C)(C)C(=O)[O-]	REAL300017209728	0	46	-1.0	-60.64	350.67	4.60	-56.04
CC(=O)OCC1CCN(C(=O)N(C)C(C)(C)C(=O)[O-])CC1	REAL300017209729	0	44	-1.0	-62.07	332.38	7.43	-54.64
CN(C(C)(C)C(=O)[O-])S(=O)(=O)N1CC=C(Br)CC1	REAL300017209730	0	34	-1.0	-56.22	286.63	4.50	-51.72
CCC1=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017209731	0	36	-2.0	-101.58	303.70	4.57	-97.01
CC1=CC=C(OC(C)C)C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])=C1	REAL300017209732	0	44	-1.0	-46.74	343.46	6.42	-40.32
CC1=C(S(=O)(=O)N(C)C(C)(C)C(=O)[O-])C=C(Cl)S1	REAL300017209733	0	31	-1.0	-38.68	277.74	4.63	-34.05
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21	REAL300017209734	0	38	-1.0	-45.78	327.62	5.19	-40.59
CN(C(C)(C)C(=O)[O-])S(=O)(=O)C1=C2CCCCN2N=C1	REAL300017209735	0	38	-1.0	-45.27	296.25	3.37	-41.90
CN1C=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=N1	REAL300017209736	0	32	-1.0	-44.92	281.05	2.58	-42.34
CCN1C=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1C(=O)[O-]	REAL300017209737	0	38	-2.0	-103.84	340.42	6.36	-97.48
CC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209738	0	35	-1.0	-58.64	306.29	6.27	-52.37
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC(F)=CC(Cl)=C1	REAL300017209739	0	32	-1.0	-45.44	302.79	6.25	-39.19
O=C([O-])C1=CC=CC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209740	0	34	-2.0	-101.01	308.21	6.50	-94.51
CC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1C(=O)[O-]	REAL300017209741	0	37	-2.0	-103.08	329.03	6.67	-96.41
O=C([O-])C1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209742	0	34	-2.0	-100.92	313.33	6.17	-94.75
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1C	REAL300017209743	0	40	-2.0	-111.09	334.23	7.30	-103.79
O=C([O-])CC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)S1	REAL300017209744	0	34	-2.0	-100.38	319.21	5.55	-94.83
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209745	0	37	-2.0	-131.16	314.68	6.28	-124.88
O=C([O-])C1=CSC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209746	0	31	-2.0	-104.61	301.81	5.53	-99.08
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209747	0	40	-2.0	-124.27	341.38	7.63	-116.64
CN1C=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1C(=O)[O-]	REAL300017209748	0	35	-2.0	-122.67	315.59	5.92	-116.75
CC1=C(C(=O)[O-])SC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209749	0	34	-2.0	-105.63	315.57	5.45	-100.18
CC1=C(C(=O)[O-])C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C(C)O1	REAL300017209750	0	37	-2.0	-111.07	324.08	6.38	-104.69
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209751	0	37	-2.0	-99.99	319.03	6.56	-93.43
CCC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1C(=O)[O-]	REAL300017209752	0	40	-2.0	-104.34	346.54	7.34	-97.00
CC1=CC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=CC=C1C(=O)[O-]	REAL300017209753	0	37	-2.0	-101.94	324.68	7.02	-94.92
N#CC1=CC=CC=C1CS(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209754	0	36	-1.0	-54.41	320.94	6.14	-48.27
CC1=CC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=CC([N+](=O)[O-])=C1C	REAL300017209755	0	40	-1.0	-60.22	340.68	7.39	-52.83
CC1=CC([N+](=O)[O-])=CC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1C	REAL300017209756	0	40	-1.0	-52.29	334.11	7.41	-44.88
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL300017209757	0	38	-1.0	-58.16	328.52	4.75	-53.41
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C=CC1=CC=CC=C1	REAL300017209758	0	36	-1.0	-54.86	315.39	7.14	-47.72
CN1C=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C(=O)N(C)C1=O	REAL300017209759	0	38	-1.0	-58.50	319.19	4.19	-54.31
CC1=NN(C)C(C)=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209760	0	38	-1.0	-56.48	318.69	4.57	-51.91
CC1=NNC(C)=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209761	0	35	-1.0	-48.90	284.71	3.52	-45.38
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL300017209762	0	35	-1.0	-62.01	315.79	3.10	-58.91
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CC1=CC=CC=C1	REAL300017209763	0	35	-1.0	-56.82	305.79	6.67	-50.15
COC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209764	0	36	-1.0	-58.17	314.36	4.89	-53.28
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL300017209765	0	34	-1.0	-54.40	283.63	6.14	-48.26
CCOC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209766	0	39	-1.0	-57.01	336.24	5.82	-51.19
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C(F)C=C1F	REAL300017209767	0	32	-1.0	-54.64	290.95	5.95	-48.69
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C(F)C=C1	REAL300017209768	0	32	-1.0	-54.96	291.28	5.66	-49.30
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CC(F)=C1	REAL300017209769	0	32	-1.0	-59.27	291.03	5.68	-53.59
CC1=CC(C)=C(C)C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1C	REAL300017209770	0	44	-1.0	-57.40	340.21	8.04	-49.36
CC1=CC(C)=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C(C)=C1	REAL300017209771	0	41	-1.0	-45.63	311.86	6.45	-39.18
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209772	0	47	-1.0	-59.63	369.52	8.52	-51.11
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C(Cl)C(Cl)=C1	REAL300017209773	0	32	-1.0	-52.70	315.95	6.58	-46.12
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL300017209774	0	32	-1.0	-52.73	296.74	5.72	-47.01
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL300017209775	0	32	-1.0	-57.07	308.80	6.52	-50.55
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL300017209776	0	35	-1.0	-47.19	318.50	6.95	-40.24
CC1=CC=CC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209777	0	35	-1.0	-53.13	301.17	6.61	-46.52
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL300017209778	0	35	-1.0	-55.36	306.86	7.25	-48.11
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CC=C1F	REAL300017209779	0	32	-1.0	-49.04	274.75	4.91	-44.13
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CC(Cl)=C1	REAL300017209780	0	32	-1.0	-58.52	301.35	6.13	-52.39
CC(=O)C1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209781	0	37	-1.0	-61.73	326.13	6.02	-55.71
CC1=CC=C(C)C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209782	0	38	-1.0	-59.61	314.75	6.86	-52.75
CC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1C	REAL300017209783	0	38	-1.0	-59.03	323.17	6.82	-52.21
C=CCCCS(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209784	0	35	-1.0	-62.85	303.37	5.45	-57.40
N#CC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1F	REAL300017209785	0	33	-1.0	-57.40	310.75	6.03	-51.37
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CCC1CCOCC1	REAL300017209786	0	42	-1.0	-54.41	338.70	5.27	-49.14
CC1=CC(C)=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)S1	REAL300017209787	0	35	-1.0	-58.11	314.33	6.19	-51.92
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C2C(=O)CCCC2=C1	REAL300017209788	0	41	-1.0	-57.89	349.00	7.20	-50.69
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C(Cl)C2=NON=C21	REAL300017209789	0	33	-1.0	-59.48	316.86	4.93	-54.55
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CC1=CC=C(C(F)F)C=C1	REAL300017209790	0	38	-1.0	-65.54	339.66	7.22	-58.32
CN1C=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C(C(F)(F)F)=N1	REAL300017209791	0	35	-1.0	-60.57	314.88	4.22	-56.35
CC1=CC=CC(C)=C1CS(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209792	0	41	-1.0	-62.99	337.46	7.59	-55.40
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=C(F)C=CS1	REAL300017209793	0	29	-1.0	-56.42	274.63	5.08	-51.34
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CCC1CCOC1	REAL300017209794	0	39	-1.0	-64.98	323.02	4.13	-60.85
COC(CS(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F)C1=CC=CC=C1	REAL300017209795	0	42	-1.0	-55.06	356.92	7.03	-48.03
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CC1CCCCC1(F)F	REAL300017209796	0	41	-1.0	-53.28	335.05	7.16	-46.12
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CCOCC1=CC=CC=C1	REAL300017209797	0	42	-1.0	-60.58	363.00	6.40	-54.18
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CC1CC(F)(F)C1	REAL300017209798	0	35	-1.0	-40.98	305.88	5.09	-35.89
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C(C2CC2)C=C1	REAL300017209799	0	39	-1.0	-58.19	333.84	7.72	-50.47
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL300017209800	0	40	-1.0	-58.08	345.69	6.56	-51.52
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C(F)C(Cl)=C1	REAL300017209801	0	32	-1.0	-52.70	306.63	6.17	-46.53
CC(=O)C1=CC=CC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209802	0	37	-1.0	-70.14	325.11	5.99	-64.15
CC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C(C)=C1	REAL300017209803	0	38	-1.0	-55.40	310.84	6.85	-48.55
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CC(Cl)=C1Cl	REAL300017209804	0	32	-1.0	-47.76	300.34	6.93	-40.83
COC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1[N+](=O)[O-]	REAL300017209805	0	38	-1.0	-56.98	339.55	6.34	-50.64
CC(C)(C)C1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209806	0	44	-1.0	-58.05	360.42	7.92	-50.13
CC(C)C1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209807	0	41	-1.0	-58.18	344.44	7.53	-50.65
CCC(C)C1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209808	0	44	-1.0	-57.70	363.56	8.19	-49.51
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=C(Cl)C=CC=C1Cl	REAL300017209809	0	32	-1.0	-49.66	288.95	6.84	-42.82
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C(Cl)S1	REAL300017209810	0	29	-1.0	-40.57	285.07	4.66	-35.91
CCCC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209811	0	41	-1.0	-58.01	349.27	7.82	-50.19
COC1=CC=CC=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209812	0	36	-1.0	-60.28	307.65	5.48	-54.80
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C(F)C(F)=C1F	REAL300017209813	0	32	-1.0	-55.61	297.11	6.01	-49.60
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC(Cl)=CC(Cl)=C1	REAL300017209814	0	32	-1.0	-53.26	316.41	6.52	-46.74
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CC=C1Cl	REAL300017209815	0	32	-1.0	-57.49	293.71	5.98	-51.51
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=C(F)C=CC=C1F	REAL300017209816	0	32	-1.0	-57.17	282.17	5.92	-51.25
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C(Cl)N=C1	REAL300017209817	0	31	-1.0	-52.50	296.74	4.24	-48.26
N#CC1=CC=CC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209818	0	33	-1.0	-61.63	305.45	6.00	-55.63
N#CC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209819	0	33	-1.0	-56.57	305.70	5.99	-50.58
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL300017209820	0	32	-1.0	-54.90	301.27	6.40	-48.50
N#CC1=CC=CC=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209821	0	33	-1.0	-64.12	285.76	5.94	-58.18
CC1=C(C)C(C)=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C(C)=C1C	REAL300017209822	0	47	-1.0	-58.39	352.73	8.50	-49.89
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C2OCCCOC2=C1	REAL300017209823	0	41	-1.0	-58.12	346.86	5.55	-52.57
CC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1[N+](=O)[O-]	REAL300017209824	0	37	-1.0	-55.07	328.76	6.77	-48.30
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	REAL300017209825	0	35	-1.0	-54.44	323.63	6.60	-47.84
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL300017209826	0	42	-1.0	-59.25	347.34	8.09	-51.16
COC1=CC=C(OC)C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209827	0	40	-1.0	-59.70	336.01	4.90	-54.80
COC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1OC	REAL300017209828	0	40	-1.0	-53.79	338.75	5.13	-48.66
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C2CCCC2=C1	REAL300017209829	0	39	-1.0	-52.77	325.17	7.58	-45.19
CC1=NOC(C)=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209830	0	34	-1.0	-50.85	290.19	4.47	-46.38
COC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C(OC)=C1	REAL300017209831	0	40	-1.0	-57.92	335.98	4.90	-53.02
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL300017209832	0	40	-1.0	-53.45	333.18	8.37	-45.08
CCC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209833	0	38	-1.0	-58.21	327.78	7.04	-51.17
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC(F)=CC=C1F	REAL300017209834	0	32	-1.0	-59.15	291.11	5.58	-53.57
COC1=CC=C(C)C=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209835	0	39	-1.0	-59.25	328.00	6.26	-52.99
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL300017209836	0	40	-1.0	-59.01	344.70	4.78	-54.23
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL300017209837	0	36	-1.0	-58.51	319.79	2.41	-56.10
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C2NC(=O)CC2=C1	REAL300017209838	0	37	-1.0	-50.30	321.67	4.11	-46.19
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C(Cl)C=C1	REAL300017209839	0	32	-1.0	-54.97	301.60	6.11	-48.86
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL300017209840	0	34	-1.0	-53.78	313.11	6.27	-47.51
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL300017209841	0	38	-1.0	-54.16	325.52	7.95	-46.21
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CC=C1	REAL300017209842	0	32	-1.0	-59.23	284.62	5.61	-53.62
CC(=O)NC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209843	0	39	-1.0	-66.80	340.98	4.50	-62.30
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL300017209844	0	34	-1.0	-45.46	308.00	6.62	-38.84
CC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209845	0	37	-1.0	-57.93	314.33	6.40	-51.53
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CS1	REAL300017209846	0	29	-1.0	-55.09	272.12	4.95	-50.14
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC2=CC(F)=CC=C2O1	REAL300017209847	0	35	-1.0	-55.08	316.44	6.43	-48.65
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=C2OC=CC2=CC=C1	REAL300017209848	0	35	-1.0	-62.08	308.96	6.26	-55.82
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CCC1CCCC1	REAL300017209849	0	41	-1.0	-62.51	333.67	6.74	-55.77
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CCC1CCCCC1	REAL300017209850	0	44	-1.0	-62.15	349.76	7.31	-54.84
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CNN=C1Cl	REAL300017209851	0	29	-1.0	-54.86	278.47	2.46	-52.40
CC1=CC2=CC=C(S(=O)(=O)N3C(C(=O)[O-])CCC3C(F)(F)F)C=C2C=C1	REAL300017209852	0	41	-1.0	-59.33	351.33	8.53	-50.80
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=C(Cl)C=CS1	REAL300017209853	0	29	-1.0	-52.59	284.82	5.66	-46.93
CC1=CSC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209854	0	32	-1.0	-54.88	293.76	5.62	-49.26
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL300017209855	0	35	-1.0	-50.23	317.57	6.28	-43.95
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=C(F)C2=CC=CC=C2C=C1	REAL300017209856	0	38	-1.0	-62.54	331.93	7.87	-54.67
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C2CCOC2=C1	REAL300017209857	0	37	-1.0	-62.04	320.28	5.47	-56.57
CC1=CC([N+](=O)[O-])=C(C)C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209858	0	40	-1.0	-46.42	324.71	6.54	-39.88
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL300017209859	0	39	-1.0	-66.08	340.02	5.35	-60.73
COC1=CC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=CC=C1Cl	REAL300017209860	0	36	-1.0	-54.79	329.56	5.46	-49.33
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC2=C(C=C1F)NC(=O)O2	REAL300017209861	0	35	-1.0	-42.55	306.43	2.41	-40.14
CC1=CC=CC(Cl)=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209862	0	35	-1.0	-43.04	300.09	6.39	-36.65
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL300017209863	0	39	-1.0	-56.38	331.22	8.08	-48.30
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CCOCC1CCCC1	REAL300017209864	0	45	-1.0	-59.21	368.46	6.10	-53.11
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CC2=C1OCC2	REAL300017209865	0	37	-1.0	-45.64	300.24	5.43	-40.21
CC1=CC(F)=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C(F)=C1	REAL300017209866	0	35	-1.0	-62.77	313.93	6.52	-56.25
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CCOCC1CC1	REAL300017209867	0	39	-1.0	-44.79	329.86	4.49	-40.30
N#CC1=CC=C(CS(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209868	0	36	-1.0	-53.47	326.13	7.10	-46.37
CN(C)C(=O)C1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209869	0	42	-1.0	-61.83	357.36	5.46	-56.37
COC1=CC=CC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209870	0	36	-1.0	-61.75	314.12	4.91	-56.84
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL300017209871	0	35	-1.0	-43.05	319.31	6.41	-36.64
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC(Cl)=CC=C1F	REAL300017209872	0	32	-1.0	-58.90	301.43	6.04	-52.86
COC1=CC=C(F)C=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209873	0	36	-1.0	-56.11	312.95	5.67	-50.44
CCC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1[N+](=O)[O-]	REAL300017209874	0	40	-1.0	-55.77	346.49	7.45	-48.32
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL300017209875	0	37	-1.0	-60.57	309.09	6.02	-54.55
CC(=O)NC1=NC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)S1	REAL300017209876	0	35	-1.0	-50.19	321.70	2.60	-47.59
CC(=O)[N-]C1=NC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)S1	REAL300017209876	1	34	-2.0	-99.31	326.28	1.97	-97.34
COC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=N1	REAL300017209877	0	35	-1.0	-47.00	306.84	2.37	-44.63
CC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)O1	REAL300017209878	0	32	-1.0	-57.53	284.62	4.69	-52.84
C=C(C)CS(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209879	0	32	-1.0	-62.60	281.90	4.54	-58.06
CC1=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C(C(=O)[O-])S1	REAL300017209880	0	34	-2.0	-126.54	308.98	6.31	-120.23
CC1C(=O)NC2=CC=C(S(=O)(=O)N3C(C(=O)[O-])CCC3C(F)(F)F)C=C21	REAL300017209881	0	40	-1.0	-59.12	347.13	4.65	-54.47
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C2OCC(=O)NC2=C1	REAL300017209882	0	38	-1.0	-57.91	334.75	2.84	-55.07
CC(C)CCC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209883	0	47	-1.0	-57.99	388.33	9.10	-48.89
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C2OCCC2=C1	REAL300017209884	0	37	-1.0	-51.79	315.60	5.51	-46.28
CN1C(=O)CC2=CC(S(=O)(=O)N3C(C(=O)[O-])CCC3C(F)(F)F)=CC=C21	REAL300017209885	0	40	-1.0	-52.10	342.52	6.09	-46.01
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C2OC(=O)C=CC2=C1	REAL300017209886	0	37	-1.0	-52.35	327.45	7.17	-45.18
CN1C(=O)OC2=CC(S(=O)(=O)N3C(C(=O)[O-])CCC3C(F)(F)F)=CC=C21	REAL300017209887	0	38	-1.0	-63.17	338.16	5.56	-57.61
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC(F)=CC(F)=C1	REAL300017209888	0	32	-1.0	-53.48	295.76	5.62	-47.86
CC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)S1	REAL300017209889	0	32	-1.0	-54.93	296.22	5.82	-49.11
CCCCS(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209890	0	34	-1.0	-62.58	290.56	4.89	-57.69
CC(=O)NC1=CC=C(C)C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209891	0	42	-1.0	-57.26	345.63	5.03	-52.23
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=C(Cl)SC(Cl)=C1	REAL300017209892	0	29	-1.0	-53.69	302.20	5.61	-48.08
COC(=O)C1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209893	0	38	-1.0	-57.67	339.64	6.27	-51.40
CNC(=O)C1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209894	0	39	-1.0	-62.63	341.31	3.88	-58.75
NC(=O)C1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209895	0	36	-1.0	-62.74	319.38	2.39	-60.35
CCN(CC)S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209896	0	36	-1.0	-58.62	299.56	4.43	-54.19
COC(=O)C1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)S1	REAL300017209897	0	35	-1.0	-44.00	323.88	4.80	-39.20
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)N1CCCCCC1	REAL300017209898	0	40	-1.0	-58.90	316.89	5.53	-53.37
CCOC(=O)C1=CNN=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209899	0	38	-1.0	-67.22	333.41	4.53	-62.69
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CN=C1Cl	REAL300017209900	0	31	-1.0	-54.87	288.60	4.15	-50.72
CC1=CC2=CC=CC(S(=O)(=O)N3C(C(=O)[O-])CCC3C(F)(F)F)=C2N=C1	REAL300017209901	0	40	-1.0	-60.50	332.47	8.40	-52.10
COC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C([N+](=O)[O-])=C1	REAL300017209902	0	38	-1.0	-59.35	328.38	6.69	-52.66
COC1=CC(Cl)=CC=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209903	0	36	-1.0	-54.25	323.28	6.11	-48.14
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL300017209904	0	37	-1.0	-65.02	335.70	7.02	-58.00
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)N1CCOCC1	REAL300017209905	0	35	-1.0	-56.62	294.68	2.37	-54.25
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CC1=CC=C(F)C=C1	REAL300017209906	0	35	-1.0	-52.88	311.69	6.77	-46.11
CC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C(Cl)=C1	REAL300017209907	0	35	-1.0	-55.73	305.77	6.72	-49.01
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)N1CCCCC1	REAL300017209908	0	37	-1.0	-50.62	293.80	4.91	-45.71
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)N1CCCC1	REAL300017209909	0	34	-1.0	-54.48	282.07	4.16	-50.32
CC1=CC(F)=CC=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209910	0	35	-1.0	-56.03	302.41	6.28	-49.75
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL300017209911	0	41	-1.0	-57.86	341.52	6.91	-50.95
CC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C2=CC=CN=C12	REAL300017209912	0	40	-1.0	-59.56	336.69	6.65	-52.91
CC1=CC([N+](=O)[O-])=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1C	REAL300017209913	0	40	-1.0	-73.50	341.10	8.30	-65.20
CC1CCN(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)CC1	REAL300017209914	0	40	-1.0	-56.65	324.59	5.40	-51.25
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C(F)C=C1Cl	REAL300017209915	0	32	-1.0	-50.52	290.74	6.12	-44.40
N#CC1=CC=C(Cl)C=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209916	0	33	-1.0	-63.31	313.65	6.34	-56.97
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CC=C1C1=CC=CC=C1	REAL300017209917	0	42	-1.0	-61.43	342.66	8.89	-52.54
CC1CC(C)CN(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C1	REAL300017209918	0	43	-1.0	-57.82	343.44	5.84	-51.98
CCOC(=O)C1=CC=CC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209919	0	41	-1.0	-50.52	356.40	7.52	-43.00
CS(=O)(=O)CCCS(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209920	0	37	-1.0	-78.36	332.70	1.67	-76.69
COC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C(C)=C1C	REAL300017209921	0	42	-1.0	-58.52	338.13	6.09	-52.43
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC2=CC=CN=C2C=C1	REAL300017209922	0	37	-1.0	-51.40	320.61	6.06	-45.34
COC1=CC(F)=CC(F)=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209923	0	36	-1.0	-58.41	321.54	6.07	-52.34
CC1=CC(C#N)=CC=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209924	0	36	-1.0	-51.26	308.56	6.56	-44.70
N#CC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C(F)=C1	REAL300017209925	0	33	-1.0	-55.04	305.26	6.27	-48.77
COC(=O)C1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1C	REAL300017209926	0	41	-1.0	-55.97	354.80	6.78	-49.19
COC(=O)CCN(C)S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209927	0	39	-1.0	-54.98	330.16	4.63	-50.35
CN(C1CCOCC1)S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209928	0	41	-1.0	-49.41	321.90	3.78	-45.63
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)N1CC2CCC1C2	REAL300017209929	0	38	-1.0	-53.29	306.48	5.50	-47.79
CCN1N=C(C)C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1C	REAL300017209930	0	41	-1.0	-60.03	343.69	5.58	-54.45
CC(C)N1C=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=N1	REAL300017209931	0	38	-1.0	-45.90	321.26	3.96	-41.94
CC(C)CN1C=NC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209932	0	41	-1.0	-48.49	344.93	6.63	-41.86
CC(C)N1C=NC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209933	0	38	-1.0	-49.38	325.84	6.05	-43.33
CC(C)C1=NC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=CN1	REAL300017209934	0	38	-1.0	-56.46	325.00	4.95	-51.51
CC(C)(C)C1=CC=CC=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209935	0	44	-1.0	-62.06	337.95	8.37	-53.69
CC1(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)CC1	REAL300017209936	0	32	-1.0	-63.21	276.35	5.00	-58.21
CC1=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C(N)=NO1	REAL300017209937	0	33	-1.0	-44.87	287.08	3.65	-41.22
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CCCOCC1=CC=CC=C1	REAL300017209938	0	45	-1.0	-66.41	384.50	7.19	-59.22
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CNC2=CC=CC(F)=C21	REAL300017209939	0	36	-1.0	-62.71	317.15	5.56	-57.15
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=C2N=CSC2=CC=C1	REAL300017209940	0	34	-1.0	-54.78	308.13	5.61	-49.17
CC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=N1	REAL300017209941	0	34	-1.0	-48.44	296.27	4.52	-43.92
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=C(Cl)C=CC(F)=C1F	REAL300017209942	0	32	-1.0	-57.61	304.58	6.39	-51.22
CC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C(Cl)=N1	REAL300017209943	0	34	-1.0	-54.42	310.23	4.76	-49.66
N#CC1=CC(F)=CC=C1CS(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209944	0	36	-1.0	-43.89	322.74	6.15	-37.74
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CN=C(Cl)C(F)=C1	REAL300017209945	0	31	-1.0	-51.35	301.91	4.29	-47.06
COC1=NC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1Cl	REAL300017209946	0	35	-1.0	-54.11	327.42	2.83	-51.28
CC(C)(C)CS(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209947	0	37	-1.0	-53.46	296.76	5.83	-47.63
CC1=CC(C)=CC(CS(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209948	0	41	-1.0	-46.26	345.40	7.22	-39.04
COCC1=CC=C(OC)C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209949	0	43	-1.0	-64.40	362.05	5.23	-59.17
CNC(=O)C1=CC=C(CS(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209950	0	42	-1.0	-60.38	361.76	4.98	-55.40
CC1=CC(F)=CC=C1CS(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209951	0	38	-1.0	-42.41	320.43	6.38	-36.03
CC1CC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)CCO1	REAL300017209952	0	39	-1.0	-60.27	321.93	4.57	-55.70
CC(COC1CCCC1)CS(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209953	0	48	-1.0	-63.83	384.54	6.99	-56.84
CCOCC(C)CS(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209954	0	41	-1.0	-63.89	339.59	4.93	-58.96
CC(CC#N)N(C)S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209955	0	37	-1.0	-60.00	309.65	4.89	-55.11
COCCN(CCC#N)S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209956	0	41	-1.0	-55.10	340.76	5.22	-49.88
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=C(F)C(F)=CC(F)=C1F	REAL300017209957	0	32	-1.0	-50.07	295.94	6.04	-44.03
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL300017209958	0	37	-1.0	-51.13	321.21	6.27	-44.86
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CC1=CC=CC(F)=C1F	REAL300017209959	0	35	-1.0	-46.25	313.95	5.97	-40.28
CCN(CC(C)C#N)S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209960	0	40	-1.0	-54.73	318.52	5.78	-48.95
CC(C#N)CN(C)S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209961	0	37	-1.0	-52.36	314.53	5.17	-47.19
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CCC1=CC=CS1	REAL300017209962	0	35	-1.0	-53.55	317.01	6.58	-46.97
CC1=CC=C(CS(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1C	REAL300017209963	0	41	-1.0	-46.39	340.99	7.10	-39.29
CC1=C(C(=O)N(C)C)OC=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209964	0	42	-1.0	-60.81	355.48	4.50	-56.31
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CCC1=CC=C2OCCC2=C1	REAL300017209965	0	43	-1.0	-54.94	362.67	7.33	-47.61
N#CCC1(CS(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)CC1	REAL300017209966	0	36	-1.0	-52.29	313.98	5.83	-46.46
CN1N=NC=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209967	0	31	-1.0	-50.26	277.80	2.08	-48.18
CC1=CC=C(CS(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C(F)=C1	REAL300017209968	0	38	-1.0	-47.07	329.32	6.61	-40.46
CC(C(=O)N(C)C)S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209969	0	38	-1.0	-70.02	320.28	4.06	-65.96
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CCC1CC2=CC=CC=C2C1	REAL300017209970	0	45	-1.0	-54.66	370.27	9.28	-45.38
CC(C)(C)C1=CC(CS(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=NO1	REAL300017209971	0	43	-1.0	-48.27	360.70	5.91	-42.36
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CCC1CCC1	REAL300017209972	0	38	-1.0	-62.26	317.29	6.19	-56.07
CC(C)(C)CCCS(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209973	0	43	-1.0	-62.65	345.80	6.58	-56.07
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CC1CCCS(=O)(=O)C1	REAL300017209974	0	41	-1.0	-66.29	344.66	3.34	-62.95
CCCC1=CC=C(Cl)C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209975	0	41	-1.0	-59.75	356.46	8.22	-51.53
CC1=C(CCS(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)SC=N1	REAL300017209976	0	37	-1.0	-53.29	330.72	5.23	-48.06
COCC1(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)CC1	REAL300017209977	0	36	-1.0	-49.17	299.87	4.27	-44.90
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL300017209978	0	38	-1.0	-61.61	321.51	7.72	-53.89
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)CC1=CC=CC=C1[N+](=O)[O-]	REAL300017209979	0	37	-1.0	-58.62	323.05	7.03	-51.59
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300017209980	0	42	-1.0	-58.65	359.06	9.02	-49.63
CC1=CC=C(F)C=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209981	0	35	-1.0	-53.48	292.46	5.79	-47.69
CCC(C)(C)C1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209982	0	47	-1.0	-57.90	374.64	8.39	-49.51
CC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1Cl	REAL300017209983	0	35	-1.0	-48.44	315.49	7.03	-41.41
CC(C)OC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1	REAL300017209984	0	42	-1.0	-56.99	354.78	6.50	-50.49
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC(F)=C(F)C(F)=C1	REAL300017209985	0	32	-1.0	-51.22	303.51	5.80	-45.42
CC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C(F)=C1	REAL300017209986	0	35	-1.0	-60.08	305.96	6.56	-53.52
CC1=CC=CC=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209987	0	35	-1.0	-51.95	286.61	5.73	-46.22
CC1=NC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=CN1C	REAL300017209988	0	35	-1.0	-55.21	301.93	4.03	-51.18
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC(F)=C(F)C=C1F	REAL300017209989	0	32	-1.0	-47.59	291.88	6.14	-41.45
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CC2=NON=C21	REAL300017209990	0	33	-1.0	-64.30	299.91	4.38	-59.92
CC1=CC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=CC=C1F	REAL300017209991	0	35	-1.0	-55.03	310.77	6.30	-48.73
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL300017209992	0	37	-1.0	-69.46	318.57	6.69	-62.77
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CC(Cl)=C1F	REAL300017209993	0	32	-1.0	-50.60	295.32	6.51	-44.09
COC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N1C(C(=O)[O-])CCC1C(F)(F)F	REAL300017209994	0	38	-1.0	-38.65	320.95	6.05	-32.60
CC1=CC=C(F)C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209995	0	35	-1.0	-62.38	306.12	6.18	-56.20
COC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1F	REAL300017209996	0	36	-1.0	-55.95	319.77	4.97	-50.98
CC1=CC=C(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)C=C1F	REAL300017209997	0	35	-1.0	-47.96	306.75	6.63	-41.33
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=C(F)C=C(F)C=C1F	REAL300017209998	0	32	-1.0	-57.25	299.53	5.97	-51.28
CN1C=NC(S(=O)(=O)N2C(C(=O)[O-])CCC2C(F)(F)F)=C1	REAL300017209999	0	32	-1.0	-49.43	284.41	4.76	-44.67
O=C([O-])C1CCC(C(F)(F)F)N1S(=O)(=O)C1=CC=CN=C1	REAL300017210000	0	31	-1.0	-53.36	274.69	3.81	-49.55
CC1=CC=C(CS(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1F	REAL300017211004	0	36	-1.0	-66.76	316.79	3.09	-63.67
N#CCC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211005	0	34	-1.0	-68.83	308.87	2.77	-66.06
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC(F)=C1F	REAL300017211006	0	36	-1.0	-45.66	329.35	1.50	-44.16
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017211007	0	42	-1.0	-49.29	344.21	2.11	-47.18
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017211008	0	48	-1.0	-60.03	353.60	3.26	-56.77
CC1=NC2=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=CC=C2C=C1	REAL300017211009	0	38	-1.0	-70.23	321.79	3.14	-67.09
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017211010	0	38	-1.0	-52.03	329.00	2.73	-49.30
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017211011	0	41	-1.0	-59.28	343.79	0.16	-59.12
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211012	0	44	-1.0	-67.57	385.13	2.44	-65.13
CCCN1C=NC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211013	0	36	-1.0	-49.96	307.91	1.25	-48.71
N#CC1=CC(F)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1Br	REAL300017211014	0	31	-1.0	-56.20	310.36	2.12	-54.08
N#CC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=CS1	REAL300017211015	0	28	-1.0	-61.03	272.31	0.50	-60.53
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1CCC(F)CC1	REAL300017211016	0	39	-1.0	-64.98	313.77	2.77	-62.21
CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1Cl	REAL300017211017	0	33	-1.0	-45.70	295.55	1.74	-43.96
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017211018	0	36	-1.0	-62.71	308.18	1.63	-61.08
CC1=CSC(C2=CC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C2)=N1	REAL300017211019	0	39	-1.0	-53.61	349.97	2.23	-51.38
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1F	REAL300017211020	0	36	-1.0	-58.21	339.58	2.34	-55.87
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211021	0	39	-1.0	-65.69	342.86	2.80	-62.89
CC1=C(Br)C=CC=C1CS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211022	0	36	-1.0	-64.35	323.83	3.46	-60.89
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017211023	0	33	-1.0	-62.77	309.90	2.90	-59.87
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017211024	0	30	-1.0	-44.92	301.78	1.87	-43.05
CC1=CC(C(N)=O)=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211025	0	37	-1.0	-73.57	322.52	-0.97	-74.54
CCCCCCCCOC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211026	0	55	-1.0	-60.09	446.96	6.53	-53.56
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211027	0	45	-1.0	-51.76	373.62	3.09	-48.67
CCC1CCN(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CC1	REAL300017211028	0	41	-1.0	-60.30	326.18	1.75	-58.55
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017211029	0	36	-1.0	-62.86	317.97	3.21	-59.65
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CCC1=CC=CC=C1F	REAL300017211030	0	36	-1.0	-48.30	314.97	2.36	-45.94
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017211031	0	36	-1.0	-47.54	323.27	2.74	-44.80
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211032	0	34	-1.0	-61.30	319.19	1.84	-59.46
COC1=CC2=C(C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-])C(=O)NCCC2	REAL300017211033	0	45	-1.0	-76.58	366.10	0.56	-76.02
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])S2)C1	REAL300017211034	0	41	-1.0	-62.09	356.95	2.09	-60.00
CC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017211035	0	37	-1.0	-63.46	344.67	4.00	-59.46
COC1CCN(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CC1	REAL300017211036	0	39	-1.0	-62.73	319.06	-0.49	-63.22
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017211037	0	33	-1.0	-62.22	313.12	3.01	-59.21
CCC(C)OC1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211038	0	43	-1.0	-54.61	350.19	2.31	-52.30
CC(CC(F)(F)F)CS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211039	0	35	-1.0	-65.34	301.49	1.81	-63.53
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017211040	0	37	-1.0	-73.48	332.02	3.27	-70.21
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=C2)=N1	REAL300017211041	0	42	-1.0	-68.21	353.65	1.05	-67.16
COC1=CC(F)=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211042	0	34	-1.0	-61.61	298.57	1.24	-60.37
COC(=O)C1=C(C)C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])O1	REAL300017211043	0	36	-1.0	-53.77	319.81	0.89	-52.88
CCC1=NC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CN1CC1CC1	REAL300017211044	0	43	-1.0	-70.93	366.34	3.61	-67.32
CC(=O)N1CC2=CC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C2C1	REAL300017211045	0	41	-1.0	-50.48	343.87	1.15	-49.33
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017211046	0	33	-1.0	-58.81	306.37	1.10	-57.71
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017211047	0	33	-1.0	-69.42	315.72	1.40	-68.02
CCCOC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C(C)C	REAL300017211048	0	49	-1.0	-49.07	391.02	3.68	-45.39
CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017211049	0	38	-1.0	-56.24	321.99	3.71	-52.53
CN1N=CC(C2CC2)=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211050	0	37	-1.0	-57.14	314.68	1.15	-55.99
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017211051	0	43	-1.0	-62.26	370.03	3.89	-58.37
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017211052	0	44	-1.0	-45.93	377.56	4.00	-41.93
COC(CS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-])C1=CC=C(F)C=C1	REAL300017211053	0	40	-1.0	-48.43	334.90	2.13	-46.30
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017211054	0	42	-1.0	-50.67	344.09	2.08	-48.59
COC(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1Cl	REAL300017211055	0	38	-1.0	-50.69	341.99	-0.46	-51.15
COC(=O)C1=CC=CC2=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=CC=C12	REAL300017211056	0	42	-1.0	-61.16	352.09	4.03	-57.13
COC(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C	REAL300017211057	0	41	-1.0	-57.80	344.80	-0.27	-58.07
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1(C(F)F)CCCC1	REAL300017211058	0	39	-1.0	-62.74	314.43	2.91	-59.83
CCOC1(CS(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CCOCC1	REAL300017211059	0	44	-1.0	-68.24	345.28	0.44	-67.80
CCOC(CS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-])C1CC1	REAL300017211060	0	40	-1.0	-65.81	334.95	1.52	-64.29
COC(=O)C1=CC(F)=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1F	REAL300017211061	0	36	-1.0	-58.41	329.25	1.90	-56.51
CC(=O)N1CCC2=CC(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=C(Cl)C=C21	REAL300017211062	0	41	-1.0	-64.20	351.72	3.01	-61.19
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211063	0	33	-1.0	-54.46	309.10	-0.06	-54.52
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017211064	0	41	-1.0	-53.31	360.67	4.74	-48.57
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211065	0	33	-1.0	-59.26	300.53	2.79	-56.47
CC1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1Br	REAL300017211066	0	33	-1.0	-60.05	293.22	2.65	-57.40
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211067	0	36	-1.0	-74.96	327.63	2.14	-72.82
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017211068	0	38	-1.0	-58.50	324.82	-0.64	-59.14
COC1=CC(Br)=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211069	0	34	-1.0	-50.07	314.54	0.68	-49.39
COC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017211070	0	36	-1.0	-45.37	315.61	1.39	-43.98
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211071	0	36	-1.0	-64.43	314.42	2.95	-61.48
COCCN1C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=N1	REAL300017211072	0	37	-1.0	-58.34	326.38	-0.76	-59.10
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211073	0	43	-1.0	-46.46	347.75	1.97	-44.49
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017211074	0	37	-1.0	-65.67	330.98	2.14	-63.53
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017211075	0	38	-1.0	-65.18	339.78	3.82	-61.36
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017211076	0	30	-1.0	-42.55	290.72	1.40	-41.15
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017211077	0	33	-1.0	-67.89	302.96	2.38	-65.51
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017211078	0	37	-1.0	-80.00	331.24	-0.53	-80.53
CCN1C(=O)OC2=CC(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=CC=C21	REAL300017211079	0	39	-1.0	-65.69	342.54	2.56	-63.13
CC1=C(Br)C=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211080	0	33	-1.0	-58.13	291.48	2.65	-55.48
COCC1=CC=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211081	0	37	-1.0	-63.95	313.97	1.59	-62.36
COC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1Br	REAL300017211082	0	34	-1.0	-45.50	310.00	0.61	-44.89
CS(=O)(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C(Cl)S1	REAL300017211083	0	33	-1.0	-64.29	328.29	-1.51	-65.80
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017211084	0	33	-1.0	-64.39	310.57	0.69	-63.70
CC1(C)CC2=CC(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=CC=C2O1	REAL300017211085	0	41	-1.0	-49.27	337.50	1.88	-47.39
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1F	REAL300017211086	0	38	-1.0	-46.86	339.05	-2.58	-49.44
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1F	REAL300017211087	0	41	-1.0	-47.68	364.13	-1.58	-49.26
CCC(=O)NCC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1OC	REAL300017211088	0	47	-1.0	-48.57	391.01	-0.19	-48.76
CCC1=CC=C(CS(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211089	0	39	-1.0	-65.01	332.94	3.81	-61.20
COC1=CC=C(Br)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211090	0	34	-1.0	-62.68	306.51	1.18	-61.50
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017211091	0	45	-1.0	-45.11	373.80	1.08	-44.03
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211092	0	39	-1.0	-70.46	350.74	-0.27	-70.73
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017211093	0	32	-1.0	-45.29	308.36	0.55	-44.74
CC(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1Br	REAL300017211094	0	35	-1.0	-47.62	322.75	1.86	-45.76
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211095	0	35	-1.0	-72.40	317.22	2.24	-70.16
N#CC1=CC(Br)=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211096	0	31	-1.0	-45.89	305.87	1.76	-44.13
CCOC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1Br	REAL300017211097	0	37	-1.0	-46.05	335.47	1.65	-44.40
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017211098	0	44	-1.0	-68.02	383.54	1.08	-66.94
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017211099	0	33	-1.0	-68.30	301.85	2.33	-65.97
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211100	0	43	-1.0	-58.36	376.27	2.80	-55.56
CC1(C)CN(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CCO1	REAL300017211101	0	39	-1.0	-47.45	308.53	-0.94	-48.39
COC1=C(C)C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C	REAL300017211102	0	40	-1.0	-59.70	340.21	2.48	-57.22
CC(C)CCOC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211103	0	46	-1.0	-60.06	378.53	3.92	-56.14
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017211104	0	44	-1.0	-51.32	357.83	2.95	-48.37
CC(C)COC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211105	0	43	-1.0	-60.30	359.57	3.32	-56.98
CCCOC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211106	0	40	-1.0	-60.28	339.48	2.62	-57.66
COC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1Cl	REAL300017211107	0	34	-1.0	-44.66	305.61	0.50	-44.16
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017211108	0	34	-1.0	-49.44	318.98	0.87	-48.57
COC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C	REAL300017211109	0	37	-1.0	-48.48	309.70	0.69	-47.79
CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1OC(C)C	REAL300017211110	0	43	-1.0	-48.67	349.43	2.24	-46.43
COC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(C)=C1	REAL300017211111	0	37	-1.0	-61.25	304.15	1.26	-59.99
COCCOC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211112	0	41	-1.0	-63.19	351.59	1.09	-62.10
COCCOC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C	REAL300017211113	0	44	-1.0	-49.62	365.13	0.88	-48.74
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=CC=CC=C1F	REAL300017211114	0	33	-1.0	-66.11	296.59	2.31	-63.80
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211115	0	41	-1.0	-49.97	350.84	0.31	-49.66
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017211116	0	45	-1.0	-65.42	374.83	0.79	-64.63
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211117	0	40	-1.0	-51.65	331.16	0.49	-51.16
CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(Br)=C1	REAL300017211118	0	33	-1.0	-60.16	298.50	2.55	-57.61
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211119	0	36	-1.0	-68.00	335.15	-0.72	-68.72
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211120	0	36	-1.0	-73.48	331.73	3.32	-70.16
N#CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1Cl	REAL300017211121	0	31	-1.0	-40.12	296.29	1.45	-38.67
CC1=CC(Br)=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211122	0	33	-1.0	-58.07	296.04	2.57	-55.50
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1C	REAL300017211123	0	38	-1.0	-79.49	316.44	3.67	-75.82
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211124	0	36	-1.0	-66.35	329.25	2.41	-63.94
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211125	0	39	-1.0	-74.00	336.38	-0.53	-74.53
N#CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(C(F)(F)F)=C1	REAL300017211126	0	34	-1.0	-66.88	317.20	3.02	-63.86
N#CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1Cl	REAL300017211127	0	31	-1.0	-41.23	299.93	1.55	-39.68
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211128	0	46	-1.0	-64.69	379.93	3.01	-61.68
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017211129	0	42	-1.0	-62.42	375.63	-0.56	-62.98
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211130	0	38	-1.0	-54.09	340.37	-3.08	-57.17
CC(=O)NCCC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])S1	REAL300017211131	0	40	-1.0	-68.58	362.73	0.53	-68.05
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])O1	REAL300017211132	0	33	-1.0	-55.21	306.16	0.40	-54.81
CC1=NC(C)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])S1	REAL300017211133	0	32	-1.0	-61.90	295.95	-0.06	-61.96
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017211134	0	32	-1.0	-76.75	288.79	2.48	-74.27
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017211135	0	33	-1.0	-64.28	324.75	3.29	-60.99
CCOC(=O)C1=C(C)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C(C)N1	REAL300017211136	0	43	-1.0	-44.57	352.55	1.17	-43.40
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017211137	0	30	-1.0	-63.08	287.84	2.21	-60.87
CC1=NC(C2=CC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])S2)=CS1	REAL300017211138	0	36	-1.0	-48.99	339.15	1.25	-47.74
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017211139	0	50	-1.0	-60.17	401.21	5.22	-54.95
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(C(=O)NCC(F)(F)F)=CC=C1	REAL300017211140	0	40	-1.0	-47.88	357.41	0.23	-47.65
COC(=O)C1=CC=C(C)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211141	0	39	-1.0	-70.51	328.25	2.78	-67.73
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017211142	0	32	-1.0	-72.97	304.71	3.78	-69.19
COC1=CC(F)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1OC	REAL300017211143	0	38	-1.0	-60.80	328.65	0.44	-60.36
COC1=CC(C)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1OC	REAL300017211144	0	41	-1.0	-64.79	334.24	1.15	-63.64
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017211145	0	32	-1.0	-58.94	311.84	3.89	-55.05
CC1=CC2=CC=CN=C2C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211146	0	38	-1.0	-69.98	324.78	3.16	-66.82
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017211147	0	33	-1.0	-59.98	298.64	1.45	-58.53
CN1C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C(N)=O	REAL300017211148	0	35	-1.0	-62.66	308.55	-2.22	-64.88
CC1=CC(Cl)=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211149	0	33	-1.0	-58.21	291.47	2.45	-55.76
CCOC(=O)C1CCCN1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211150	0	41	-1.0	-72.84	343.91	2.16	-70.68
CNC(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CN1C	REAL300017211151	0	38	-1.0	-62.15	330.55	-0.73	-62.88
COC1=CC(C)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(C)=C1	REAL300017211152	0	40	-1.0	-58.65	320.11	2.30	-56.35
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(Cl)C=C2CCC(=O)NC2=C1	REAL300017211153	0	38	-1.0	-65.00	334.33	0.93	-64.07
COC(=O)C1=CC=C(CS(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211154	0	39	-1.0	-65.92	344.85	3.03	-62.89
COC(=O)C1CCN(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CC1	REAL300017211155	0	41	-1.0	-63.55	341.78	1.12	-62.43
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017211156	0	41	-1.0	-63.18	342.09	1.73	-61.45
COC(=O)C1=CC=CC(CS(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211157	0	39	-1.0	-67.28	344.86	3.03	-64.25
CCOC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])O1	REAL300017211158	0	36	-1.0	-54.94	328.02	1.33	-53.61
COC(=O)CCOC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211159	0	43	-1.0	-62.64	373.43	2.67	-59.97
COC1=CC(C)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C	REAL300017211160	0	40	-1.0	-62.80	323.06	2.16	-60.64
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017211161	0	34	-1.0	-46.84	298.46	1.01	-45.83
CCOC(=O)CCCS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211162	0	38	-1.0	-70.76	328.97	1.85	-68.91
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017211163	0	33	-1.0	-66.37	296.81	3.07	-63.30
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017211164	0	32	-1.0	-72.61	309.27	3.88	-68.73
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211165	0	35	-1.0	-49.04	292.51	2.56	-46.48
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017211166	0	32	-1.0	-52.40	305.32	2.56	-49.84
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(Br)C=CS1	REAL300017211167	0	27	-1.0	-63.21	279.38	1.10	-62.11
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017211168	0	34	-1.0	-57.77	298.08	1.82	-55.95
CC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C2=CC=CN=C2C=C1	REAL300017211169	0	38	-1.0	-52.67	306.58	1.75	-50.92
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017211170	0	32	-1.0	-66.35	301.77	1.02	-65.33
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(F)C=C2NC(=O)CCC2=C1	REAL300017211171	0	38	-1.0	-60.74	329.00	0.73	-60.01
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017211172	0	29	-1.0	-53.51	289.57	0.66	-52.85
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017211173	0	32	-1.0	-54.43	298.20	1.90	-52.53
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017211174	0	32	-1.0	-44.60	304.45	1.77	-42.83
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211175	0	39	-1.0	-67.53	345.72	0.12	-67.41
CCN1C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017211176	0	35	-1.0	-75.02	319.38	2.29	-72.73
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017211177	0	32	-1.0	-78.49	299.72	2.78	-75.71
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017211178	0	32	-1.0	-49.04	298.35	1.48	-47.56
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017211179	0	37	-1.0	-60.60	337.54	2.28	-58.32
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017211180	0	32	-1.0	-72.87	309.32	3.88	-68.99
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017211181	0	44	-1.0	-61.77	377.88	4.87	-56.90
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(F)=C1	REAL300017211182	0	38	-1.0	-67.00	347.19	-2.14	-69.14
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(F)=C1	REAL300017211182	1	37	-2.0	-101.80	340.25	-1.97	-103.77
CCC(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211183	0	38	-1.0	-49.75	323.21	1.92	-47.83
CCOC(=O)N1CCN(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CC1	REAL300017211184	0	43	-1.0	-61.70	354.87	0.43	-61.27
COC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C2=CC=C(Cl)N=C2C=C1	REAL300017211185	0	39	-1.0	-63.68	342.29	2.68	-61.00
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017211186	0	40	-1.0	-63.67	352.60	3.19	-60.48
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN=C2NC=CC=C12	REAL300017211187	0	33	-1.0	-74.60	296.45	0.48	-74.12
CC(C)CCN(CCC(C)C)S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211188	0	52	-1.0	-46.96	397.47	3.73	-43.23
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211189	0	38	-1.0	-64.98	342.28	-2.00	-66.98
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=CC=CC(F)=C1	REAL300017211190	0	33	-1.0	-63.70	296.46	2.44	-61.26
CS(=O)(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1F	REAL300017211191	0	36	-1.0	-50.69	325.23	-1.81	-52.50
CCOC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C2=CC=CC=C12	REAL300017211192	0	43	-1.0	-63.13	351.77	3.96	-59.17
CCOC1=CC=C(C)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211193	0	40	-1.0	-67.18	334.82	2.74	-64.44
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017211194	0	35	-1.0	-49.39	308.42	0.82	-48.57
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017211195	0	37	-1.0	-51.39	324.73	1.80	-49.59
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017211196	0	32	-1.0	-39.10	304.54	1.77	-37.33
N#CC1=C(F)C=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211197	0	31	-1.0	-59.76	283.38	1.76	-58.00
CCOCCOC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211198	0	44	-1.0	-63.13	373.45	2.06	-61.07
CCCCCOC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211199	0	46	-1.0	-60.16	382.46	4.18	-55.98
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017211200	0	32	-1.0	-74.72	294.58	2.95	-71.77
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1F	REAL300017211201	0	36	-1.0	-45.56	323.02	1.42	-44.14
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C(Cl)C=C1Cl	REAL300017211202	0	36	-1.0	-55.83	341.77	2.79	-53.04
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211203	0	40	-1.0	-73.31	346.81	1.83	-71.48
COC(=O)CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])S1	REAL300017211204	0	36	-1.0	-65.38	335.98	2.22	-63.16
COC(=O)C1=CSC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211205	0	33	-1.0	-65.58	316.63	0.97	-64.61
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211206	0	42	-1.0	-64.43	347.46	3.18	-61.25
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1Cl	REAL300017211207	0	36	-1.0	-45.14	331.00	1.79	-43.35
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1C	REAL300017211208	0	39	-1.0	-50.90	330.88	1.83	-49.07
COC(=O)C1=CC=C(F)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211209	0	36	-1.0	-67.54	324.70	1.88	-65.66
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017211210	0	40	-1.0	-66.81	322.49	4.15	-62.66
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017211211	0	36	-1.0	-66.92	314.76	3.39	-63.53
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN=CC(Br)=C1	REAL300017211212	0	29	-1.0	-56.67	284.90	0.12	-56.55
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017211213	0	34	-1.0	-56.56	323.00	3.06	-53.50
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C2COCC2=C1	REAL300017211214	0	35	-1.0	-47.82	296.18	-0.06	-47.88
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017211215	0	35	-1.0	-55.95	317.27	-2.94	-58.89
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C2S1	REAL300017211216	0	44	-1.0	-50.76	373.14	2.59	-48.17
COC(=O)CC1(CS(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CC1	REAL300017211217	0	39	-1.0	-53.28	329.20	1.37	-51.91
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211218	0	35	-1.0	-51.77	319.13	0.94	-50.83
CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C(F)C=C1F	REAL300017211219	0	33	-1.0	-56.06	294.55	2.22	-53.84
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211220	0	37	-1.0	-65.90	331.64	2.34	-63.56
CC(C)N1N=CC2=CC(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=CC=C21	REAL300017211221	0	42	-1.0	-61.12	357.33	3.14	-57.98
CCCCCCN1C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(=O)NC1=O	REAL300017211222	0	48	-1.0	-57.82	401.96	1.98	-55.84
CC1=CN(C2=CC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C2F)N=C1	REAL300017211223	0	40	-1.0	-49.76	343.68	2.50	-47.26
COC(=O)C1=CC(OC)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])S1	REAL300017211224	0	37	-1.0	-64.63	344.47	0.81	-63.82
CCS(=O)(=O)NCCS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211225	0	37	-1.0	-70.77	330.16	-3.60	-74.37
CC1=CC(F)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1F	REAL300017211226	0	33	-1.0	-60.81	296.65	1.93	-58.88
CC1=CC(Cl)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017211227	0	35	-1.0	-58.88	320.32	3.11	-55.77
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(Br)O1	REAL300017211228	0	27	-1.0	-54.49	271.00	0.32	-54.17
CC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])OC2=CC=C(F)C=C12	REAL300017211229	0	36	-1.0	-58.50	323.37	2.71	-55.79
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017211230	0	27	-1.0	-55.33	287.13	1.63	-53.70
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017211231	0	33	-1.0	-59.26	313.95	2.81	-56.45
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017211232	0	33	-1.0	-58.81	324.25	3.25	-55.56
CC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C2=CC(Cl)=CC=C2S1	REAL300017211233	0	36	-1.0	-51.26	326.49	3.47	-47.79
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CSC2=CC=C(Cl)C=C21	REAL300017211234	0	33	-1.0	-63.57	315.42	3.25	-60.32
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017211235	0	36	-1.0	-52.57	310.09	3.60	-48.97
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017211236	0	36	-1.0	-69.69	318.60	4.03	-65.66
CN1C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C(=O)NCC(F)(F)F	REAL300017211237	0	41	-1.0	-63.12	371.29	0.58	-62.54
CCOC(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CN1C	REAL300017211238	0	40	-1.0	-68.59	349.63	2.65	-65.94
CCOC(=O)C1CC2=CC(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=CC=C2O1	REAL300017211239	0	44	-1.0	-51.66	373.58	2.87	-48.79
CS(=O)(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1F	REAL300017211240	0	36	-1.0	-48.75	325.18	-1.81	-50.56
CS(=O)(=O)CC1=CC=C(Cl)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211241	0	39	-1.0	-68.53	359.19	0.97	-67.56
CN1N=CN=C1COC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211242	0	43	-1.0	-66.54	374.04	3.17	-63.37
CC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])SC2=CC=CC(F)=C12	REAL300017211243	0	36	-1.0	-63.27	326.59	3.74	-59.53
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017211244	0	41	-1.0	-69.75	366.30	-1.29	-71.04
N#CC1=CC(F)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(F)=C1	REAL300017211245	0	31	-1.0	-46.44	290.49	1.37	-45.07
CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1N(C)C	REAL300017211246	0	41	-1.0	-49.50	333.60	1.26	-48.24
CN1C(Cl)=NC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211247	0	30	-1.0	-52.74	281.60	0.53	-52.21
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211248	0	35	-1.0	-63.66	314.21	3.18	-60.48
CSC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1Cl	REAL300017211249	0	34	-1.0	-44.42	315.29	2.12	-42.30
CN1C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])N=C1Cl	REAL300017211250	0	30	-1.0	-59.84	286.75	0.44	-59.40
N#CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211251	0	33	-1.0	-78.03	305.03	1.59	-76.44
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017211252	0	42	-1.0	-62.32	367.37	4.14	-58.18
CN(C)C1=CC=C(Br)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211253	0	38	-1.0	-63.24	327.85	2.33	-60.91
CC1=NN2C=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=NC2=C1Cl	REAL300017211254	0	35	-1.0	-56.84	328.67	1.43	-55.41
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211255	0	36	-1.0	-73.96	331.74	3.31	-70.65
CCC1=NN(C)C(CC)=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211256	0	42	-1.0	-62.38	343.27	2.00	-60.38
CCC1=NOC2=NC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C12	REAL300017211257	0	37	-1.0	-51.74	321.34	-1.76	-53.50
CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC([N+](=O)[O-])=C1F	REAL300017211258	0	35	-1.0	-40.81	316.80	2.08	-38.73
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211259	0	36	-1.0	-72.85	322.94	3.00	-69.85
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017211260	0	33	-1.0	-71.43	295.32	0.32	-71.11
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017211261	0	33	-1.0	-63.93	324.71	3.34	-60.59
NC(=O)COC1=CC=C(Cl)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211262	0	38	-1.0	-76.74	341.90	-0.19	-76.93
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017211263	0	29	-1.0	-54.13	285.60	0.55	-53.58
COC(=O)C1CCCCC1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211264	0	42	-1.0	-73.31	328.56	2.81	-70.50
COC(=O)C1(C2=CC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300017211265	0	43	-1.0	-63.23	364.96	4.23	-59.00
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN2CCCCC2=N1	REAL300017211266	0	37	-1.0	-52.40	306.39	0.54	-51.86
N#CC1=CC(Cl)=CC=C1CS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211267	0	34	-1.0	-63.77	326.44	3.02	-60.75
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017211268	0	36	-1.0	-56.56	335.21	-0.31	-56.87
COC1=CC(Br)=C(F)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211269	0	34	-1.0	-61.59	319.18	1.84	-59.75
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017211270	0	39	-1.0	-57.41	325.78	3.98	-53.43
CCC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C(C(=O)OC)O1	REAL300017211271	0	39	-1.0	-57.03	339.39	1.61	-55.42
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017211272	0	47	-1.0	-67.43	377.60	3.31	-64.12
COC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(C)=C1F	REAL300017211273	0	37	-1.0	-58.74	310.13	1.28	-57.46
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017211274	0	50	-1.0	-63.14	386.54	3.24	-59.90
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017211275	0	44	-1.0	-69.50	360.67	1.90	-67.60
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017211276	0	41	-1.0	-67.12	366.06	2.47	-64.65
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211277	0	38	-1.0	-70.98	343.21	3.47	-67.51
N#CC1(CS(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CCCCC1	REAL300017211278	0	40	-1.0	-69.50	321.31	2.51	-66.99
CC1(CS(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CCCCC1	REAL300017211279	0	42	-1.0	-66.13	317.40	3.01	-63.12
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017211280	0	39	-1.0	-61.68	327.13	3.00	-58.68
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017211281	0	33	-1.0	-59.36	304.57	0.52	-58.84
COC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1F	REAL300017211282	0	34	-1.0	-45.37	295.80	0.02	-45.35
COCCOC1=CC=C(F)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211283	0	41	-1.0	-66.23	344.90	2.06	-64.17
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211284	0	44	-1.0	-68.32	376.25	2.79	-65.53
CC(C)C1=CC=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211285	0	39	-1.0	-64.19	312.74	3.10	-61.09
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017211286	0	44	-1.0	-64.92	375.32	4.97	-59.95
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=CC=C2O1	REAL300017211287	0	45	-1.0	-51.26	387.36	3.43	-47.83
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211288	0	42	-1.0	-71.46	352.26	3.53	-67.93
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017211289	0	30	-1.0	-52.33	294.45	2.51	-49.82
CC1=C(Cl)SC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211290	0	30	-1.0	-56.28	297.66	1.52	-54.76
COC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(F)=C1	REAL300017211291	0	34	-1.0	-60.53	299.45	0.52	-60.01
CC1=CC=C(C)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1[N+](=O)[O-]	REAL300017211292	0	38	-1.0	-66.13	319.87	4.72	-61.41
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017211293	0	36	-1.0	-63.87	329.71	3.07	-60.80
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017211294	0	40	-1.0	-54.51	347.39	4.32	-50.19
COC(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211295	0	38	-1.0	-62.51	333.82	-0.19	-62.70
CN(C)C1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211296	0	38	-1.0	-64.12	320.08	1.71	-62.41
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017211297	0	36	-1.0	-62.33	312.33	2.11	-60.22
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017211299	0	33	-1.0	-69.72	302.75	2.24	-67.48
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017211300	0	33	-1.0	-54.87	322.39	3.12	-51.75
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017211301	0	33	-1.0	-56.31	308.71	2.23	-54.08
CC1=CC(Br)=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211302	0	33	-1.0	-60.16	309.31	2.88	-57.28
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211303	0	41	-1.0	-72.84	350.99	0.48	-72.36
CSC1=CC=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211304	0	34	-1.0	-65.60	297.14	2.14	-63.46
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211305	0	41	-1.0	-87.22	349.74	1.09	-86.13
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017211306	0	42	-1.0	-50.07	355.67	0.50	-49.57
COC1=C(F)C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017211307	0	36	-1.0	-50.57	327.24	1.58	-48.99
COC(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017211308	0	40	-1.0	-45.99	351.06	-0.04	-46.03
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(OC)=C1	REAL300017211309	0	40	-1.0	-62.24	346.85	1.83	-60.41
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211310	0	33	-1.0	-59.05	300.51	2.80	-56.25
CC1=CC(C)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017211311	0	38	-1.0	-68.28	317.51	3.33	-64.95
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017211312	0	38	-1.0	-73.05	329.94	2.90	-70.15
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017211313	0	36	-1.0	-70.33	306.13	-1.98	-72.31
CN1C(=O)N(C)C2=CC(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=CC=C21	REAL300017211314	0	40	-1.0	-51.55	340.33	1.56	-49.99
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017211315	0	35	-1.0	-66.23	314.90	1.78	-64.45
COC1=CC(F)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(F)=C1	REAL300017211316	0	34	-1.0	-50.33	299.21	0.27	-50.06
CCOC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(C)=C1	REAL300017211317	0	40	-1.0	-60.92	326.01	2.18	-58.74
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211318	0	38	-1.0	-69.52	345.18	-2.52	-72.04
CS(=O)(=O)CCS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211319	0	32	-1.0	-69.11	293.78	-3.10	-72.21
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211320	0	39	-1.0	-61.67	326.78	3.04	-58.63
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017211321	0	34	-1.0	-63.72	299.82	1.73	-61.99
CSC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211322	0	34	-1.0	-60.61	306.82	2.62	-57.99
CCCOC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211323	0	42	-1.0	-60.44	366.84	3.67	-56.77
CCC(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211324	0	40	-1.0	-63.89	343.27	1.30	-62.59
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017211325	0	36	-1.0	-63.72	328.77	3.36	-60.36
CCN(CC1=CC=CC=C1)S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211326	0	41	-1.0	-63.51	338.17	3.48	-60.03
CCN1C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])N=C1C	REAL300017211327	0	36	-1.0	-56.01	308.93	0.80	-55.21
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017211328	0	29	-1.0	-53.00	285.28	0.49	-52.51
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017211329	0	36	-1.0	-65.46	306.74	0.95	-64.51
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017211330	0	35	-1.0	-61.91	296.65	1.78	-60.13
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017211331	0	42	-1.0	-62.60	360.34	3.58	-59.02
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017211332	0	30	-1.0	-58.95	274.17	1.58	-57.37
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017211333	0	30	-1.0	-60.56	291.27	1.85	-58.71
CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C(F)(F)F	REAL300017211334	0	36	-1.0	-61.89	321.02	3.12	-58.77
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017211335	0	36	-1.0	-56.33	338.10	1.88	-54.45
CC1=NN(C)C2=NC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C12	REAL300017211336	0	38	-1.0	-53.84	330.04	0.38	-53.46
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017211337	0	33	-1.0	-67.41	317.84	2.94	-64.47
CC1=NOC2=NC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C12	REAL300017211338	0	34	-1.0	-55.49	306.37	-1.42	-56.91
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017211339	0	39	-1.0	-51.24	345.30	3.59	-47.65
COCC1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211340	0	37	-1.0	-65.08	323.64	1.03	-64.05
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017211341	0	32	-1.0	-62.31	305.31	2.55	-59.76
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C(C(=O)OC)S1	REAL300017211342	0	39	-1.0	-69.77	366.46	2.26	-67.51
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211343	0	36	-1.0	-73.56	321.40	2.87	-70.69
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017211344	0	33	-1.0	-64.56	304.75	2.72	-61.84
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017211345	0	42	-1.0	-70.63	360.36	-0.74	-71.37
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017211346	0	37	-1.0	-64.44	336.05	2.16	-62.28
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017211347	0	30	-1.0	-59.03	295.85	2.38	-56.65
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=CN=C21	REAL300017211348	0	38	-1.0	-55.65	335.96	-0.91	-56.56
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211349	0	35	-2.0	-115.89	307.06	2.74	-113.15
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1Br	REAL300017211350	0	32	-2.0	-100.48	304.84	1.69	-98.79
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211351	0	39	-2.0	-100.21	351.55	0.74	-99.47
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211352	0	40	-2.0	-121.32	351.96	3.02	-118.30
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211353	0	39	-2.0	-123.93	342.84	2.51	-121.42
COC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1CC(=O)[O-]	REAL300017211354	0	39	-2.0	-111.80	339.06	1.33	-110.47
CC1=CC(C)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017211355	0	38	-2.0	-127.74	317.76	3.24	-124.50
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211356	0	36	-2.0	-112.31	311.93	0.57	-111.74
COC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017211357	0	40	-2.0	-108.19	350.46	1.11	-107.08
O=C([O-])C1CC(=O)N(C2=CC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C2)C1	REAL300017211358	0	43	-2.0	-99.89	369.05	2.39	-97.50
CCOC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017211359	0	39	-2.0	-110.06	337.72	2.18	-107.88
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CS1	REAL300017211360	0	29	-2.0	-116.90	286.74	1.20	-115.70
CC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017211361	0	32	-2.0	-117.15	294.32	1.16	-115.99
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC2=C1OCCO2	REAL300017211362	0	38	-2.0	-138.24	334.31	1.09	-137.15
O=C([O-])CCCOC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1F	REAL300017211363	0	42	-2.0	-97.66	368.30	2.45	-95.21
O=C([O-])COC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1Cl	REAL300017211364	0	36	-2.0	-101.05	339.27	2.13	-98.92
CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017211365	0	39	-2.0	-104.15	339.70	2.19	-101.96
CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017211366	0	45	-2.0	-101.07	382.15	3.12	-97.95
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC(Cl)=C1Cl	REAL300017211367	0	32	-2.0	-120.73	316.24	2.05	-118.68
O=C([O-])C1=CC(Cl)=C(Cl)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211368	0	32	-2.0	-108.79	315.97	2.98	-105.81
CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017211369	0	38	-2.0	-106.80	320.87	3.31	-103.49
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211370	0	35	-2.0	-107.34	304.05	2.51	-104.83
O=C([O-])C1=CC(Br)=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211371	0	32	-2.0	-125.00	313.47	1.92	-123.08
O=C([O-])C1=CC(F)=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211372	0	32	-2.0	-123.30	298.58	1.37	-121.93
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(Cl)=C1	REAL300017211373	0	32	-2.0	-99.86	302.90	2.31	-97.55
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1F	REAL300017211374	0	32	-2.0	-111.57	293.02	1.24	-110.33
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211375	0	35	-2.0	-117.51	315.77	3.12	-114.39
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC(Cl)=C1F	REAL300017211376	0	32	-2.0	-122.84	309.27	1.73	-121.11
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC(F)=C1Cl	REAL300017211377	0	32	-2.0	-119.45	306.91	1.64	-117.81
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1F	REAL300017211378	0	35	-2.0	-115.83	316.54	2.71	-113.12
CCOC(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1F	REAL300017211379	0	39	-1.0	-50.04	341.25	2.25	-47.79
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017211380	0	38	-1.0	-74.13	330.50	2.20	-71.93
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017211381	0	30	-1.0	-59.87	280.95	1.82	-58.05
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211382	0	49	-1.0	-72.36	367.96	4.88	-67.48
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017211383	0	33	-1.0	-64.40	318.35	3.17	-61.23
N#CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(Cl)=C1	REAL300017211384	0	31	-1.0	-56.42	295.28	2.14	-54.28
CC(=O)NC1=CC(F)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1Cl	REAL300017211385	0	37	-1.0	-60.99	340.08	0.74	-60.25
CC1CC2=CC(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=CC=C2O1	REAL300017211386	0	38	-1.0	-60.55	323.46	2.19	-58.36
COC1=CC(Cl)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1Cl	REAL300017211387	0	34	-1.0	-58.90	319.91	1.61	-57.29
CCC1=CC=CC(CC)=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211388	0	42	-1.0	-45.42	312.81	3.41	-42.01
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211389	0	42	-1.0	-51.83	344.70	-0.61	-52.44
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CS1	REAL300017211390	0	33	-1.0	-65.80	313.90	1.28	-64.52
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211391	0	39	-1.0	-71.51	351.32	4.02	-67.49
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017211392	0	41	-1.0	-59.79	372.03	4.96	-54.83
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017211393	0	36	-1.0	-50.28	330.53	1.48	-48.80
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017211394	0	36	-1.0	-56.35	348.42	2.33	-54.02
COC(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1C	REAL300017211395	0	39	-1.0	-59.79	322.98	2.65	-57.14
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017211396	0	32	-1.0	-49.55	313.24	2.03	-47.52
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211397	0	34	-1.0	-55.86	321.06	1.83	-54.03
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211398	0	42	-1.0	-58.19	343.79	2.12	-56.07
CCOC(=O)N1CCC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CC1	REAL300017211399	0	44	-1.0	-68.92	358.59	1.46	-67.46
CC1=NC(C2=CC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C2)=CO1	REAL300017211400	0	39	-1.0	-66.13	343.02	0.67	-65.46
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017211401	0	29	-1.0	-41.93	287.25	-0.28	-42.21
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017211402	0	33	-1.0	-59.31	295.32	1.83	-57.48
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017211403	0	33	-1.0	-46.54	286.13	-0.70	-47.24
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN=C2CCCN12	REAL300017211404	0	34	-1.0	-57.73	288.72	-0.05	-57.78
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017211405	0	38	-1.0	-50.87	313.79	1.27	-49.60
COC1=CC=C(Cl)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211406	0	34	-1.0	-63.05	303.90	1.05	-62.00
COC(=O)C1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C2=CC=CC=C2S1	REAL300017211407	0	39	-1.0	-74.05	338.85	4.19	-69.86
COC(=O)CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211408	0	39	-1.0	-67.16	343.59	3.04	-64.12
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017211409	0	37	-1.0	-65.21	311.05	3.35	-61.86
CC1=CC=C(N2C=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=N2)C=C1	REAL300017211410	0	40	-1.0	-61.71	348.59	3.42	-58.29
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017211411	0	48	-1.0	-71.03	404.46	3.71	-67.32
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017211412	0	48	-1.0	-62.91	405.42	3.72	-59.19
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017211413	0	45	-1.0	-65.59	391.32	2.91	-62.68
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])S1	REAL300017211414	0	32	-1.0	-62.71	307.90	1.68	-61.03
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C21	REAL300017211415	0	41	-1.0	-72.61	347.14	2.72	-69.89
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017211416	0	30	-1.0	-56.60	289.86	2.52	-54.08
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017211417	0	30	-1.0	-42.92	299.85	1.82	-41.10
COC1=CC(C)=CC(C)=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211418	0	40	-1.0	-63.95	327.17	3.17	-60.78
CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1C#N	REAL300017211419	0	34	-1.0	-44.31	300.09	1.53	-42.78
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1F	REAL300017211420	0	36	-1.0	-45.22	322.99	1.43	-43.79
COC1=CC=C(Cl)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211421	0	34	-1.0	-65.73	308.89	1.68	-64.05
COC1=CC=C(C)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211422	0	37	-1.0	-67.35	305.15	1.23	-66.12
N#CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1Br	REAL300017211423	0	31	-1.0	-40.06	300.57	1.54	-38.52
COC1=CC(C)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1Cl	REAL300017211424	0	37	-1.0	-64.44	321.05	1.80	-62.64
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])S1	REAL300017211425	0	36	-1.0	-44.83	338.60	1.74	-43.09
CC(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1F	REAL300017211426	0	37	-1.0	-56.17	324.88	-0.23	-56.40
COC1=CC(Cl)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1OC	REAL300017211427	0	38	-1.0	-59.40	333.21	0.95	-58.45
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017211428	0	34	-1.0	-48.94	309.18	0.39	-48.55
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017211429	0	33	-1.0	-46.82	304.42	1.70	-45.12
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C	REAL300017211430	0	41	-1.0	-62.29	358.46	-1.43	-63.72
CCOC(=O)C1=CC2=CC(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=CC=C2S1	REAL300017211431	0	42	-1.0	-62.01	381.25	4.64	-57.37
N#CCC1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211432	0	34	-1.0	-68.54	308.87	2.76	-65.78
COC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(Br)=C1	REAL300017211433	0	34	-1.0	-58.85	306.55	1.18	-57.67
CS(=O)(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=N1	REAL300017211434	0	35	-1.0	-63.10	323.39	-2.78	-65.88
CC1=CC2=C(C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-])OCO2	REAL300017211435	0	36	-1.0	-63.95	300.33	0.75	-63.20
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211436	0	36	-1.0	-47.52	312.47	1.94	-45.58
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017211437	0	30	-1.0	-55.63	291.30	2.27	-53.36
CC1=CC(F)=CC(C)=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211438	0	36	-1.0	-55.77	297.08	3.08	-52.69
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017211439	0	30	-1.0	-58.82	293.83	2.40	-56.42
COC1=CC2=C(C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-])OCC(=O)N2	REAL300017211440	0	40	-1.0	-66.24	340.72	-1.30	-67.54
N#CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])S1	REAL300017211441	0	28	-1.0	-56.37	279.13	1.16	-55.21
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017211442	0	31	-1.0	-63.52	290.19	-0.27	-63.79
COC1=CN=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211443	0	33	-1.0	-59.68	291.20	-0.93	-60.61
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017211444	0	30	-1.0	-58.39	288.47	2.12	-56.27
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1OC	REAL300017211445	0	40	-1.0	-48.06	342.15	1.35	-46.71
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211446	0	34	-1.0	-50.34	314.99	-1.96	-52.30
CCOC1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211447	0	37	-1.0	-54.16	311.41	0.87	-53.29
CC1(C)CC2=CC=CC(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=C2O1	REAL300017211448	0	41	-1.0	-66.23	340.96	2.91	-63.32
N#CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1C(F)(F)F	REAL300017211449	0	34	-1.0	-47.29	316.76	1.83	-45.46
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C(Cl)C=C1Cl	REAL300017211450	0	32	-2.0	-113.33	315.32	2.71	-110.62
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211451	0	36	-2.0	-126.58	320.53	1.74	-124.84
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1O	REAL300017211452	0	33	-2.0	-105.41	297.38	-0.75	-106.16
O=C([O-])C=CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211453	0	36	-2.0	-107.33	326.54	3.45	-103.88
O=C([O-])C1=CC=C(Br)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211454	0	32	-2.0	-117.63	305.47	2.45	-115.18
O=C([O-])CCC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211455	0	38	-2.0	-103.26	335.79	2.90	-100.36
O=C([O-])C1=CC=C(F)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211456	0	32	-2.0	-116.33	298.38	1.80	-114.53
O=C([O-])CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211457	0	35	-2.0	-108.05	317.26	2.94	-105.11
COC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017211458	0	36	-2.0	-109.23	315.87	1.27	-107.96
O=C([O-])COC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211459	0	36	-2.0	-104.39	326.16	2.44	-101.95
O=C([O-])COC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1F	REAL300017211460	0	36	-2.0	-101.88	329.47	1.66	-100.22
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(F)=C1	REAL300017211461	0	32	-2.0	-99.58	298.36	1.80	-97.78
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1Cl	REAL300017211462	0	32	-2.0	-107.01	300.99	1.60	-105.41
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211463	0	35	-2.0	-106.76	317.96	2.41	-104.35
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211464	0	40	-2.0	-104.52	360.91	3.26	-101.26
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211465	0	32	-2.0	-105.57	302.52	2.14	-103.43
CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017211466	0	38	-2.0	-106.99	325.08	2.39	-104.60
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211467	0	34	-2.0	-99.01	320.40	1.99	-97.02
COC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017211468	0	36	-2.0	-103.60	330.13	2.38	-101.22
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1Br	REAL300017211469	0	32	-2.0	-105.95	304.73	1.69	-104.26
CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017211470	0	35	-2.0	-105.00	317.03	1.97	-103.03
CC1=CC(F)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017211471	0	35	-2.0	-116.87	316.08	2.71	-114.16
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1Cl	REAL300017211472	0	35	-2.0	-106.76	320.83	2.96	-103.80
CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017211473	0	35	-2.0	-103.27	323.43	2.28	-100.99
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211474	0	35	-2.0	-97.92	313.47	3.08	-94.84
COC1=CC(Cl)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017211475	0	36	-2.0	-123.53	330.06	2.40	-121.13
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(OC(F)(F)F)=C1	REAL300017211476	0	36	-2.0	-99.73	337.02	2.23	-97.50
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C([N+](=O)[O-])=C1	REAL300017211477	0	34	-2.0	-108.50	314.47	3.64	-104.86
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])S1	REAL300017211478	0	29	-2.0	-101.47	287.34	1.30	-100.17
O=C([O-])CC1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211479	0	35	-2.0	-110.50	317.23	2.93	-107.57
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017211480	0	34	-2.0	-100.65	312.83	2.32	-98.33
CC1=CC(C)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(C)=C1CC(=O)[O-]	REAL300017211481	0	44	-2.0	-110.57	353.29	4.70	-105.87
O=C([O-])C1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1[N+](=O)[O-]	REAL300017211482	0	34	-2.0	-107.32	309.99	3.82	-103.50
CC(C)(C)C1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C(C(=O)[O-])S1	REAL300017211483	0	41	-2.0	-125.03	342.62	3.22	-121.81
CC1=C(Cl)C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017211484	0	35	-2.0	-101.14	322.03	2.26	-98.88
CC1=C(F)C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017211485	0	35	-2.0	-101.27	313.33	1.88	-99.39
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC2=CC=CC=C21	REAL300017211486	0	38	-2.0	-144.94	333.04	3.44	-141.50
N#CC1=C(Cl)C=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211487	0	31	-1.0	-59.00	292.88	2.13	-56.87
CC1=CC=C(C#N)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211488	0	34	-1.0	-65.16	294.28	2.52	-62.64
COC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C(=O)N(C)C	REAL300017211489	0	44	-1.0	-49.55	362.36	0.16	-49.39
CC1CC2=CC(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=CC(Cl)=C2O1	REAL300017211490	0	38	-1.0	-45.29	333.88	1.74	-43.55
CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017211491	0	35	-1.0	-55.61	310.81	2.78	-52.83
CC1=CC=C(Br)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211492	0	33	-1.0	-60.88	298.50	2.55	-58.33
COC(=O)C1=COC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211493	0	33	-1.0	-49.57	302.15	0.19	-49.38
COC1=CC=CC=C1N1C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=N1	REAL300017211494	0	41	-1.0	-62.32	354.36	2.38	-59.94
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017211495	0	32	-1.0	-58.83	298.61	1.08	-57.75
CC(=O)N(C)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211496	0	40	-1.0	-65.34	333.72	1.87	-63.47
COC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])SC=C1	REAL300017211497	0	31	-1.0	-70.11	289.98	-0.20	-70.31
CC(=O)NC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1C	REAL300017211498	0	40	-1.0	-63.42	334.26	0.37	-63.05
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CCCC(F)(F)F	REAL300017211499	0	32	-1.0	-66.15	291.28	1.28	-64.87
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017211500	0	35	-1.0	-71.80	313.41	1.70	-70.10
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C2NC(=O)COC2=CC=C1	REAL300017211501	0	36	-1.0	-69.36	308.04	-0.61	-69.97
CN1CCCC2=CC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C21	REAL300017211502	0	42	-1.0	-50.73	332.28	1.13	-49.60
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017211503	0	32	-1.0	-54.23	301.33	0.84	-53.39
CC1=CC=C(Cl)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211504	0	33	-1.0	-61.15	295.98	2.42	-58.73
COC1=CC=CC(OC)=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211505	0	38	-1.0	-52.76	311.71	1.59	-51.17
CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CN=C1Cl	REAL300017211506	0	32	-1.0	-42.91	290.78	-0.14	-43.05
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017211507	0	36	-1.0	-61.45	317.99	0.66	-60.79
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017211508	0	29	-1.0	-61.46	287.79	1.37	-60.09
CC(C)(C)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])S1	REAL300017211509	0	39	-1.0	-59.53	339.62	3.26	-56.27
CC1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1C#N	REAL300017211510	0	34	-1.0	-62.59	296.63	2.22	-60.37
COC1=CC(OC)=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211511	0	38	-1.0	-63.69	327.61	-0.09	-63.78
N#CC1=CC=C(Cl)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211512	0	31	-1.0	-60.82	293.23	2.34	-58.48
CN1C=NC2=CC(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=CC=C21	REAL300017211513	0	36	-1.0	-70.36	314.90	2.95	-67.41
CC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017211514	0	38	-1.0	-76.93	314.17	2.81	-74.12
CCC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1CC	REAL300017211515	0	42	-1.0	-49.65	337.18	3.21	-46.44
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211516	0	38	-1.0	-53.96	318.03	3.58	-50.38
CC1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1Cl	REAL300017211517	0	33	-1.0	-60.25	291.12	2.54	-57.71
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C(C)O1	REAL300017211518	0	36	-1.0	-64.39	321.11	0.96	-63.43
CC1=C(C)SC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211519	0	33	-1.0	-50.41	296.88	1.20	-49.21
CC1=CC=CC(F)=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211520	0	33	-1.0	-69.28	280.02	1.97	-67.31
NC1=NC=C(Cl)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211521	0	31	-1.0	-57.20	283.66	-0.49	-57.69
CCC1=NC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])S1	REAL300017211522	0	32	-1.0	-45.00	289.86	-0.71	-45.71
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017211523	0	36	-1.0	-70.91	303.76	3.16	-67.75
COC(=O)C1=NSC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211524	0	32	-1.0	-73.03	302.67	0.30	-72.73
COC(=O)C1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])SC=N1	REAL300017211525	0	32	-1.0	-47.57	301.01	-1.55	-49.12
CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC(C)=C1F	REAL300017211526	0	36	-1.0	-57.49	313.66	2.94	-54.55
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017211527	0	38	-1.0	-70.34	323.40	-0.79	-71.13
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017211528	0	41	-1.0	-61.08	332.23	-0.53	-61.61
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CN1C	REAL300017211529	0	37	-1.0	-68.95	327.77	1.72	-67.23
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017211530	0	29	-1.0	-56.85	280.33	0.01	-56.84
CC1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1F	REAL300017211531	0	33	-1.0	-61.98	288.17	2.17	-59.81
CC(C)C(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211532	0	41	-1.0	-63.15	349.24	3.44	-59.71
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017211533	0	33	-1.0	-63.48	312.11	2.92	-60.56
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017211534	0	33	-1.0	-65.17	312.65	2.93	-62.24
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017211535	0	30	-1.0	-64.23	284.73	2.08	-62.15
CC1=CC(F)=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211536	0	33	-1.0	-60.84	294.42	2.33	-58.51
COC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CN=C1Cl	REAL300017211537	0	33	-1.0	-47.96	300.97	-1.51	-49.47
N#CC1=CC=C(F)C(CS(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211538	0	34	-1.0	-66.29	316.22	2.79	-63.50
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=N1	REAL300017211539	0	35	-1.0	-56.30	317.34	0.43	-55.87
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017211540	0	29	-1.0	-57.93	284.25	0.95	-56.98
COCC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211541	0	37	-1.0	-61.91	321.69	1.33	-60.58
COC1=CC(C#N)=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211542	0	35	-1.0	-62.45	312.90	1.57	-60.88
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211543	0	36	-1.0	-53.68	335.26	1.92	-51.76
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017211544	0	33	-1.0	-60.21	304.87	-0.58	-60.79
CCOC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=N1	REAL300017211545	0	36	-1.0	-56.69	315.64	-0.78	-57.47
CS(=O)(=O)CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211546	0	39	-1.0	-62.29	348.79	-1.05	-63.34
CC(=O)NC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1F	REAL300017211547	0	37	-1.0	-50.30	321.26	-0.34	-50.64
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C21	REAL300017211548	0	44	-1.0	-67.66	351.76	2.23	-65.43
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017211549	0	33	-1.0	-62.60	290.81	0.18	-62.42
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211550	0	36	-1.0	-58.89	314.74	2.96	-55.93
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211551	0	40	-1.0	-75.56	352.89	-1.31	-76.87
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C2CC1	REAL300017211552	0	47	-1.0	-67.46	379.34	3.54	-63.92
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C(F)(F)F	REAL300017211553	0	39	-1.0	-62.34	351.53	3.06	-59.28
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211554	0	39	-1.0	-61.06	334.66	3.67	-57.39
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017211555	0	33	-1.0	-62.19	298.63	2.72	-59.47
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017211556	0	33	-1.0	-63.79	310.58	3.34	-60.45
COCCNC(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211557	0	44	-1.0	-51.03	371.69	-1.15	-52.18
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211558	0	43	-1.0	-73.03	368.68	2.75	-70.28
CCOC(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1C	REAL300017211559	0	42	-1.0	-51.63	352.80	2.76	-48.87
CCOC(=O)CC1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211560	0	42	-1.0	-67.60	365.45	3.95	-63.65
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1OC	REAL300017211561	0	41	-1.0	-64.97	361.04	0.87	-64.10
CCOC(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C(F)C=C1C	REAL300017211562	0	42	-1.0	-60.64	362.55	3.34	-57.30
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017211563	0	36	-1.0	-63.19	330.19	3.46	-59.73
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211564	0	39	-1.0	-66.17	344.45	3.09	-63.08
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017211565	0	40	-1.0	-66.40	342.78	4.73	-61.67
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211566	0	44	-1.0	-53.46	382.91	-1.46	-54.92
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=CC=CC=C1Br	REAL300017211567	0	33	-1.0	-64.05	307.99	2.84	-61.21
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CN1C	REAL300017211568	0	42	-1.0	-66.38	368.62	2.83	-63.55
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017211569	0	34	-1.0	-66.14	316.32	2.18	-63.96
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017211570	0	33	-1.0	-47.24	297.93	1.68	-45.56
CC1=NC(Cl)=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211571	0	32	-1.0	-45.66	285.80	-0.10	-45.76
CC1=NC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C(Br)N1C	REAL300017211572	0	33	-1.0	-62.74	308.12	1.06	-61.68
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017211573	0	31	-1.0	-41.05	283.56	-0.61	-41.66
COC(=O)C(C)(C)CS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211574	0	38	-1.0	-59.89	315.19	1.54	-58.35
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211575	0	43	-1.0	-49.51	354.25	1.53	-47.98
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(F)=C1	REAL300017211576	0	36	-1.0	-58.83	324.68	1.90	-56.93
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211577	0	41	-1.0	-65.16	362.30	0.71	-64.45
CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C(=O)OC(C)C	REAL300017211578	0	45	-1.0	-52.17	373.04	3.47	-48.70
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211579	0	42	-1.0	-57.06	367.43	-0.03	-57.09
COC(=O)C1(CS(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CCCC1	REAL300017211580	0	42	-1.0	-72.21	335.21	3.18	-69.03
COCC1=CC(Cl)=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211581	0	37	-1.0	-45.78	331.95	0.88	-44.90
CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1C(F)(F)F	REAL300017211582	0	36	-1.0	-56.86	321.02	3.11	-53.75
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017211583	0	41	-1.0	-59.96	375.85	4.72	-55.24
COC(=O)CC1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211584	0	39	-1.0	-68.80	345.53	2.75	-66.05
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC12CCC(CC1)C2	REAL300017211585	0	40	-1.0	-67.05	316.22	2.92	-64.13
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CCC1=CC=CC=C1Br	REAL300017211586	0	36	-1.0	-47.48	326.74	2.80	-44.68
COC(=O)C1(CS(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CCC1	REAL300017211587	0	39	-1.0	-73.33	328.52	2.02	-71.31
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017211588	0	30	-1.0	-54.73	299.19	1.80	-52.93
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211589	0	43	-1.0	-49.58	373.55	1.11	-48.47
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211590	0	46	-1.0	-49.25	395.42	2.04	-47.21
COC(=O)C1(CS(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CCCCC1	REAL300017211591	0	45	-1.0	-72.68	343.84	3.75	-68.93
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211592	0	38	-1.0	-48.98	331.36	2.09	-46.89
CN1C=C([N+](=O)[O-])C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=N1	REAL300017211593	0	32	-1.0	-72.90	294.98	0.29	-72.61
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CNC2=CC=CC=C12	REAL300017211594	0	34	-1.0	-62.86	295.97	1.42	-61.44
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-])=C2	REAL300017211595	0	43	-1.0	-54.53	363.59	4.59	-49.94
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017211596	0	33	-1.0	-65.63	321.69	3.36	-62.27
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017211597	0	33	-1.0	-66.62	312.58	2.95	-63.67
COC1=CC=C(Br)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1F	REAL300017211598	0	34	-1.0	-67.85	313.14	1.75	-66.10
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211599	0	40	-1.0	-65.35	342.75	3.85	-61.50
CC(C)(CCS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-])C1CC1	REAL300017211600	0	42	-1.0	-65.12	331.74	3.00	-62.12
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017211601	0	34	-1.0	-49.98	309.29	2.42	-47.56
CC(F)(F)CCCS(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211602	0	35	-1.0	-68.46	305.76	1.81	-66.65
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CCCC1=CC=CC=C1	REAL300017211603	0	39	-1.0	-65.56	333.06	3.92	-61.64
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C(F)C(F)=C1F	REAL300017211604	0	32	-2.0	-104.97	308.46	2.18	-102.79
CC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C(C(N)=O)O1	REAL300017211605	0	34	-1.0	-68.70	302.77	-2.99	-71.69
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1OC	REAL300017211606	0	43	-2.0	-111.65	373.42	2.28	-109.37
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211607	0	36	-2.0	-106.62	320.52	1.74	-104.88
O=C([O-])C1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1F	REAL300017211608	0	32	-2.0	-106.40	294.41	2.04	-104.36
CCCC1=CC=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211609	0	39	-1.0	-66.11	320.61	3.99	-62.12
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017211610	0	39	-1.0	-65.59	328.42	2.37	-63.22
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CSC=C1C(F)F	REAL300017211611	0	30	-1.0	-64.72	284.02	1.49	-63.23
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017211612	0	36	-1.0	-63.48	319.87	3.01	-60.47
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211613	0	46	-1.0	-63.08	382.43	4.41	-58.67
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017211614	0	35	-1.0	-70.15	297.17	1.71	-68.44
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=CC=C21	REAL300017211615	0	50	-1.0	-57.93	386.71	3.09	-54.84
COC(=O)C1=CN(C)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211616	0	37	-1.0	-61.10	329.42	1.76	-59.34
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C21	REAL300017211617	0	44	-1.0	-48.40	359.26	0.83	-47.57
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017211618	0	45	-1.0	-82.67	377.31	4.24	-78.43
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C21	REAL300017211619	0	44	-1.0	-82.33	367.45	3.53	-78.80
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017211620	0	37	-1.0	-61.81	316.49	1.30	-60.51
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=NN1C1CCC1	REAL300017211621	0	37	-1.0	-60.43	313.03	1.53	-58.90
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017211622	0	40	-1.0	-59.98	336.08	2.12	-57.86
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017211623	0	34	-3.0	-179.47	323.49	2.72	-176.75
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211624	0	36	-2.0	-104.36	319.18	1.25	-103.11
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211625	0	32	-3.0	-189.60	298.53	0.53	-189.07
O=C([O-])C1=CC=C(O)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211625	1	33	-2.0	-108.53	301.93	-0.22	-108.75
O=C([O-])C1=CC=NC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211626	0	31	-2.0	-114.30	291.31	0.29	-114.01
CC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(C(=O)[O-])=NN1	REAL300017211627	0	32	-2.0	-140.88	287.42	-0.43	-141.31
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211628	0	35	-2.0	-125.68	306.42	2.73	-122.95
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C(Cl)O1	REAL300017211629	0	29	-2.0	-105.30	291.95	0.67	-104.63
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017211630	0	36	-1.0	-48.94	326.64	1.60	-47.34
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017211631	0	36	-1.0	-49.89	310.81	-2.12	-52.01
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(Br)C=CO1	REAL300017211632	0	27	-1.0	-48.81	266.63	0.11	-48.70
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN=C2CCCCN12	REAL300017211633	0	37	-1.0	-61.58	311.00	1.64	-59.94
COC1=C(F)C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1F	REAL300017211634	0	34	-1.0	-54.87	312.47	1.14	-53.73
COC1=CC(F)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1F	REAL300017211635	0	34	-1.0	-59.67	303.52	0.90	-58.77
CCCCCOC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C(C)C	REAL300017211636	0	55	-1.0	-48.06	434.54	5.26	-42.80
COC1=CC(C(C)C)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C	REAL300017211637	0	46	-1.0	-62.38	362.70	3.14	-59.24
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211638	0	40	-1.0	-65.51	333.90	2.99	-62.52
CC1=CSC(C)=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211639	0	33	-1.0	-60.24	288.73	1.88	-58.36
CC1CC2=CC=CC(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=C2O1	REAL300017211640	0	38	-1.0	-66.29	320.62	2.28	-64.01
CC(C)(C)C1=NC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])S1	REAL300017211641	0	38	-1.0	-59.73	337.26	0.97	-58.76
N#CC1(C2=CC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300017211642	0	38	-1.0	-66.71	334.86	3.81	-62.90
COC1=C(F)C=CC(F)=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211643	0	34	-1.0	-62.20	303.86	2.12	-60.08
CC1=C(Br)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C(C)S1	REAL300017211644	0	33	-1.0	-48.37	302.81	1.89	-46.48
CC1=CC(Cl)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(Br)=C1	REAL300017211645	0	33	-1.0	-45.35	302.35	2.61	-42.74
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C21	REAL300017211646	0	47	-1.0	-67.40	370.06	2.73	-64.67
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017211647	0	36	-1.0	-63.89	318.87	1.98	-61.91
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C21	REAL300017211648	0	44	-1.0	-80.56	366.05	3.21	-77.35
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CSC=C1Cl	REAL300017211649	0	27	-1.0	-57.84	264.71	0.79	-57.05
CN1N=C(Br)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211650	0	30	-1.0	-51.34	287.56	-0.26	-51.60
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017211651	0	32	-1.0	-56.12	300.49	0.76	-55.36
CC1=NN2C=CC=NC2=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211652	0	35	-1.0	-58.17	300.85	0.06	-58.11
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1	REAL300017211653	0	39	-1.0	-50.19	309.83	0.89	-49.30
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017211654	0	34	-1.0	-59.91	317.23	2.03	-57.88
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC2=NON=C2C=C1	REAL300017211655	0	31	-1.0	-53.67	281.50	0.38	-53.29
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017211656	0	33	-1.0	-61.09	307.45	2.74	-58.35
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017211657	0	34	-1.0	-60.16	317.27	2.02	-58.14
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017211658	0	33	-1.0	-70.13	311.16	1.30	-68.83
CN1N=C(C2CC2)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211659	0	37	-1.0	-50.03	312.59	0.34	-49.69
CC1=CC(C)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(C)=C1F	REAL300017211660	0	39	-1.0	-56.86	314.56	3.59	-53.27
COC1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1OC	REAL300017211661	0	38	-1.0	-52.97	319.14	0.64	-52.33
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017211662	0	39	-1.0	-65.18	328.46	-2.13	-67.31
N#CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1Br	REAL300017211663	0	31	-1.0	-41.14	304.21	1.65	-39.49
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=COC2=CC=CC=C12	REAL300017211664	0	33	-1.0	-52.28	294.07	1.07	-51.21
COC1=CC=C(F)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1OC	REAL300017211665	0	38	-1.0	-65.28	327.87	1.62	-63.66
COC(=O)C1=C(Br)OC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211666	0	33	-1.0	-51.37	324.25	0.80	-50.57
CN1C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(C2CCCC2)=N1	REAL300017211667	0	43	-1.0	-63.61	348.43	2.16	-61.45
N#CC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C2=CC=CC=C2S1	REAL300017211668	0	34	-1.0	-67.08	317.47	3.50	-63.58
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1OC(F)(F)F	REAL300017211669	0	36	-2.0	-101.86	332.36	1.75	-100.11
CN1C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(C2CC2)=N1	REAL300017211670	0	37	-1.0	-63.44	318.34	1.31	-62.13
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017211671	0	32	-1.0	-60.62	300.40	5.20	-55.42
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017211672	0	34	-1.0	-60.71	305.86	1.18	-59.53
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017211673	0	34	-1.0	-61.50	317.32	2.04	-59.46
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017211674	0	33	-1.0	-51.38	287.47	-0.19	-51.57
CN1N=NC2=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=CC=C21	REAL300017211675	0	35	-1.0	-68.71	310.16	-0.20	-68.91
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017211676	0	30	-2.0	-102.34	302.87	0.98	-101.36
CC1=CC(C)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1Br	REAL300017211677	0	36	-1.0	-63.83	315.06	3.13	-60.70
CC1(C)CCCN(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C1	REAL300017211678	0	41	-1.0	-61.25	321.08	1.97	-59.28
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017211679	0	36	-1.0	-43.92	330.69	1.86	-42.06
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017211680	0	33	-1.0	-61.14	298.08	1.34	-59.80
CN1C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(C2CCC2)=N1	REAL300017211681	0	40	-1.0	-51.54	331.87	0.92	-50.62
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211682	0	48	-1.0	-63.59	373.01	5.02	-58.57
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017211683	0	36	-1.0	-61.86	337.77	3.46	-58.40
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(Cl)SC=C1	REAL300017211684	0	27	-1.0	-58.98	267.60	0.59	-58.39
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017211685	0	40	-1.0	-62.72	340.60	2.28	-60.44
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017211686	0	34	-1.0	-63.70	303.64	2.75	-60.95
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017211687	0	41	-1.0	-64.62	358.43	4.42	-60.20
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211688	0	43	-1.0	-56.19	353.56	-0.85	-57.04
COC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017211689	0	39	-1.0	-79.39	332.06	2.79	-76.60
CCCC1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211690	0	39	-1.0	-62.19	332.97	3.52	-58.67
COC(=O)C1=NN(C)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211691	0	36	-1.0	-52.87	321.91	-0.03	-52.90
N#CC1=CC=C(F)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211692	0	31	-1.0	-68.00	284.79	1.69	-66.31
CN1N=C2CCCC2=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211693	0	37	-1.0	-58.86	313.83	0.79	-58.07
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017211694	0	34	-1.0	-53.95	323.06	2.94	-51.01
COC(=O)C1=CC2=CC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C2C=C1	REAL300017211695	0	42	-1.0	-60.99	367.30	4.51	-56.48
CC(C)(C)N1N=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211696	0	39	-1.0	-49.10	311.18	0.50	-48.60
CC(C)(C)N1C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=N1	REAL300017211697	0	39	-1.0	-47.45	325.14	0.26	-47.19
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CNN=C1C1CCC1	REAL300017211698	0	37	-1.0	-59.21	306.94	0.41	-58.80
CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CN=C1C(F)(F)F	REAL300017211699	0	35	-1.0	-49.92	314.92	0.47	-49.45
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017211700	0	33	-1.0	-55.16	312.07	2.66	-52.50
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(CF)C=C1	REAL300017211701	0	33	-1.0	-49.89	291.75	1.57	-48.32
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017211702	0	30	-1.0	-48.38	284.78	1.01	-47.37
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017211703	0	30	-1.0	-54.78	298.33	1.71	-53.07
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)N1CCC(F)(F)CC1	REAL300017211704	0	35	-1.0	-59.64	297.56	0.76	-58.88
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017211705	0	33	-1.0	-45.27	311.99	2.06	-43.21
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017211706	0	33	-1.0	-73.32	290.78	2.92	-70.40
CCCC(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211707	0	41	-1.0	-49.30	344.71	2.68	-46.62
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017211708	0	41	-1.0	-51.88	332.01	3.74	-48.14
CC1(C)OC(=O)C2=CC(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=CC=C21	REAL300017211709	0	40	-1.0	-64.70	344.04	2.43	-62.27
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017211710	0	36	-1.0	-47.24	324.89	1.75	-45.49
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)N1CC2=CC=CC=C2C1	REAL300017211711	0	36	-1.0	-59.35	308.99	2.04	-57.31
N#CC1=CC=C(OC(F)F)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211712	0	35	-1.0	-63.64	320.56	2.15	-61.49
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017211713	0	39	-1.0	-69.17	340.74	1.56	-67.61
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017211714	0	30	-1.0	-67.84	288.95	1.72	-66.12
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC(C2CC2)=C1	REAL300017211715	0	37	-1.0	-62.58	315.83	3.70	-58.88
COC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=CS1	REAL300017211716	0	31	-1.0	-64.89	287.60	-0.18	-65.07
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017211717	0	33	-1.0	-63.83	300.25	2.88	-60.95
COC(=O)C1=C(C)SC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211718	0	36	-1.0	-59.15	332.80	1.96	-57.19
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017211719	0	37	-1.0	-60.81	319.20	3.33	-57.48
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017211720	0	40	-1.0	-56.32	331.26	2.16	-54.16
CCC(C)N1N=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211721	0	39	-1.0	-56.57	328.33	1.16	-55.41
CNC(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211722	0	39	-1.0	-70.22	337.56	-0.86	-71.08
CS(=O)(=O)C1=CSC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211723	0	33	-1.0	-55.11	317.22	-2.72	-57.83
CN(C1CCCCCC1)S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211724	0	44	-1.0	-59.88	336.35	2.52	-57.36
COC1=CC(F)=C(F)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211725	0	34	-1.0	-61.66	304.87	1.30	-60.36
CN1C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(C2CCOCC2)=N1	REAL300017211726	0	44	-1.0	-63.31	358.90	0.43	-62.88
CC(F)(F)C1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211727	0	36	-1.0	-63.59	319.78	3.12	-60.47
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017211728	0	34	-1.0	-48.57	299.41	0.22	-48.35
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017211729	0	45	-1.0	-60.12	362.57	4.23	-55.89
COC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])S1	REAL300017211730	0	31	-1.0	-58.80	290.39	0.07	-58.73
CC1=CC(C)=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C2=NC=CC=C12	REAL300017211731	0	41	-1.0	-58.35	326.89	3.20	-55.15
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017211732	0	38	-1.0	-60.10	324.56	1.40	-58.70
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN(CCF)N=C1	REAL300017211733	0	33	-1.0	-58.08	299.29	0.32	-57.76
CCOCC1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211734	0	40	-1.0	-62.71	343.56	2.28	-60.43
O=C([O-])C1=C(F)C=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1F	REAL300017211735	0	32	-2.0	-105.31	301.04	1.78	-103.53
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC(F)=C1F	REAL300017211736	0	32	-2.0	-121.78	299.38	1.30	-120.48
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211737	0	40	-1.0	-59.88	346.26	2.81	-57.07
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017211738	0	43	-1.0	-58.00	353.01	2.57	-55.43
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017211739	0	41	-1.0	-59.31	357.03	4.51	-54.80
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC=C1CF	REAL300017211740	0	33	-1.0	-66.72	289.40	2.67	-64.05
CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC(C)=C1Br	REAL300017211741	0	36	-1.0	-58.00	324.33	3.34	-54.66
CCN1N=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1Cl	REAL300017211742	0	33	-1.0	-58.77	305.03	0.04	-58.73
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017211743	0	34	-1.0	-49.81	313.31	2.50	-47.31
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-])=C2	REAL300017211744	0	36	-1.0	-58.25	351.71	2.84	-55.41
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017211745	0	30	-1.0	-47.44	291.04	1.60	-45.84
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017211746	0	32	-1.0	-53.62	304.65	0.71	-52.91
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017211747	0	35	-1.0	-54.92	320.54	1.93	-52.99
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017211748	0	35	-1.0	-51.25	311.34	1.43	-49.82
CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C2=CC=CC=C12	REAL300017211749	0	39	-1.0	-65.33	319.32	4.21	-61.12
COC1=CC=C(Br)C(F)=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211750	0	34	-1.0	-63.52	318.48	2.42	-61.10
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017211751	0	37	-1.0	-63.56	324.55	1.97	-61.59
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=CC=C21	REAL300017211752	0	44	-1.0	-46.80	364.21	2.13	-44.67
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017211753	0	30	-1.0	-53.97	289.86	2.07	-51.90
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])O1	REAL300017211754	0	36	-1.0	-61.00	325.95	-2.22	-63.22
CN1C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300017211755	0	40	-1.0	-61.27	338.43	2.77	-58.50
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017211756	0	36	-1.0	-61.83	337.84	-0.99	-62.82
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C=CC1=CC=C(F)C=C1	REAL300017211757	0	34	-1.0	-59.01	304.94	2.84	-56.17
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017211758	0	34	-1.0	-53.73	316.37	2.61	-51.12
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017211759	0	34	-1.0	-58.51	319.82	3.39	-55.12
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017211760	0	34	-1.0	-60.65	312.40	2.62	-58.03
COC(=O)C1CCCCN1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211761	0	41	-1.0	-64.37	319.97	1.84	-62.53
CC1(C)CCC(C)(C)C2=CC(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=CC=C21	REAL300017211762	0	52	-1.0	-51.12	389.76	4.82	-46.30
N#CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017211763	0	33	-1.0	-38.84	305.58	1.45	-37.39
COC1=CC=C(C=C(C)S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211764	0	41	-1.0	-62.78	345.08	2.39	-60.39
COC(=O)C=CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211765	0	40	-1.0	-63.31	353.29	3.49	-59.82
CCOC(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=NN1	REAL300017211766	0	36	-1.0	-60.73	328.22	-0.73	-61.46
CCOC(=O)C1=N[N-]C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211766	1	35	-2.0	-108.04	323.29	-0.72	-108.76
CCOC(=O)C1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=N[N-]1	REAL300017211766	1	35	-2.0	-108.02	323.39	-0.71	-108.73
COC1=CSC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1OC	REAL300017211767	0	35	-1.0	-62.77	318.43	-0.04	-62.81
CC1(C)[C@@H]2CC[C@@]1(C)CN(C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-])C2	REAL300017211768	0	47	-1.0	-50.24	319.41	4.68	-45.56
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL300017211769	0	42	-1.0	-60.89	327.83	1.92	-58.97
CN(CCC1=CC=CC=C1)S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211770	0	41	-1.0	-60.02	342.68	3.35	-56.67
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)N(C1=CC=CC=C1)C1=CC=CC=C1	REAL300017211771	0	41	-1.0	-64.99	326.55	6.93	-58.06
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)N1CCC(CC2=CC=CC=C2)CC1	REAL300017211772	0	47	-1.0	-49.97	352.92	6.77	-43.20
CC(C)(C)OC(=O)N1CCN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CC1	REAL300017211773	0	48	-1.0	-43.79	350.80	2.81	-40.98
COC(=O)C1CCN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CC1	REAL300017211774	0	40	-1.0	-68.58	316.72	3.13	-65.45
CN(C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-])C1CCS(=O)(=O)C1	REAL300017211775	0	37	-1.0	-69.05	300.10	-0.68	-69.73
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211776	0	49	-1.0	-62.45	375.35	4.40	-58.05
COC(=O)C1CN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CCO1	REAL300017211777	0	38	-1.0	-51.83	303.10	1.19	-50.64
COC1=C(Br)C=CC(F)=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211778	0	34	-1.0	-61.66	316.11	2.63	-59.03
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017211779	0	34	-1.0	-50.51	310.76	1.69	-48.82
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017211780	0	34	-1.0	-47.58	309.19	0.38	-47.20
CN1N=C2C=CC=CC2=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211781	0	36	-1.0	-56.76	310.18	1.49	-55.27
CC(=O)OC1CCN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CC1	REAL300017211782	0	40	-1.0	-64.05	317.83	3.36	-60.69
CN1C=CC2=CC(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])=CC=C21	REAL300017211783	0	37	-1.0	-65.97	320.31	3.37	-62.60
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017211784	0	33	-1.0	-67.60	297.56	2.93	-64.67
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017211785	0	39	-1.0	-48.55	342.63	1.25	-47.30
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017211786	0	27	-1.0	-42.20	288.35	0.88	-41.32
CN1N=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1Cl	REAL300017211787	0	30	-1.0	-59.05	283.25	-0.83	-59.88
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211788	0	43	-1.0	-61.43	356.52	3.89	-57.54
CC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC2=C1N(C)C(=O)C2(C)C	REAL300017211789	0	47	-1.0	-47.53	378.40	2.55	-44.98
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017211790	0	33	-1.0	-52.45	312.73	1.85	-50.60
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017211791	0	35	-1.0	-64.14	321.39	1.96	-62.18
COC(=O)[C@@H]1CCCN1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211792	0	38	-1.0	-70.81	320.28	1.40	-69.41
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017211793	0	41	-1.0	-55.92	348.78	3.50	-52.42
CC(F)(F)C1=CC=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211794	0	36	-1.0	-75.33	307.69	3.44	-71.89
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017211795	0	35	-1.0	-58.97	321.48	0.20	-58.77
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017211796	0	31	-1.0	-59.11	304.83	0.52	-58.59
CC(=O)OC1CCCN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C1	REAL300017211797	0	40	-1.0	-57.19	312.25	2.98	-54.21
COCN1N=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211798	0	34	-1.0	-56.32	297.14	-2.07	-58.39
CC1=CC(Cl)=NC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211799	0	32	-1.0	-59.95	286.86	0.73	-59.22
C=C(C)COC1=CC=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211800	0	41	-1.0	-47.79	343.82	2.28	-45.51
CCN1C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(C2CC2)=N1	REAL300017211801	0	40	-1.0	-63.07	339.90	2.18	-60.89
CC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C2=NSN=C2C=C1	REAL300017211802	0	34	-1.0	-63.19	299.62	0.65	-62.54
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017211803	0	36	-1.0	-59.37	329.26	4.38	-54.99
CC(=O)OC1CCN(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C1	REAL300017211804	0	38	-1.0	-61.63	325.86	0.81	-60.82
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017211805	0	40	-1.0	-49.01	350.98	4.58	-44.43
CCC1=CC(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=CC=C1Br	REAL300017211806	0	36	-1.0	-45.70	319.18	2.52	-43.18
CC1=NN(C2CCCC2)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211807	0	43	-1.0	-62.11	356.70	2.60	-59.51
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(Cl)=CS1	REAL300017211808	0	27	-1.0	-59.00	277.39	0.82	-58.18
COCCC1=CC=C(OC)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211809	0	44	-1.0	-67.45	366.63	1.97	-65.48
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017211810	0	36	-1.0	-60.49	317.98	4.23	-56.26
CN1N=C2CCOCC2=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211811	0	38	-1.0	-55.06	316.34	-0.77	-55.83
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC=C1C1CC1	REAL300017211812	0	37	-1.0	-65.46	298.62	3.29	-62.17
CC1(C)CCN(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CC1	REAL300017211813	0	41	-1.0	-60.58	320.70	1.52	-59.06
CC(=O)OCC1CCN(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CC1	REAL300017211814	0	44	-1.0	-65.77	363.77	2.08	-63.69
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211815	0	44	-1.0	-72.68	379.48	1.89	-70.79
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017211816	0	40	-1.0	-63.26	330.61	-0.56	-63.82
COC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(C)=N1	REAL300017211817	0	36	-1.0	-58.34	301.77	-1.24	-59.58
COC1=NC=C(C)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211818	0	36	-1.0	-62.08	310.74	-0.48	-62.56
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017211819	0	45	-1.0	-61.32	368.50	1.98	-59.34
COC1=NC=C(Cl)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211820	0	33	-1.0	-59.02	306.04	-0.64	-59.66
COC1=NC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C	REAL300017211821	0	36	-1.0	-49.48	307.43	-2.06	-51.54
CC(C)CN1C=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=N1	REAL300017211822	0	39	-1.0	-62.23	329.56	1.77	-60.46
CC1=NN(C(C)C)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211823	0	39	-1.0	-60.75	326.68	0.87	-59.88
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017211824	0	29	-1.0	-42.01	291.49	-1.21	-43.22
N#CC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])SC=C1	REAL300017211825	0	28	-1.0	-70.88	278.06	0.66	-70.22
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017211826	0	34	-1.0	-60.62	329.49	3.71	-56.91
CC(C)N1N=CC=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211827	0	36	-1.0	-57.36	310.38	0.56	-56.80
COC(=O)C1=NC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1C	REAL300017211828	0	38	-1.0	-45.56	326.91	0.01	-45.55
N#CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211829	0	33	-1.0	-74.72	306.92	3.47	-71.25
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=NN1CC1CC1	REAL300017211830	0	37	-1.0	-49.85	311.19	0.98	-48.87
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017211831	0	37	-1.0	-65.64	322.87	2.63	-63.01
COC1=NOC(CS(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211832	0	33	-1.0	-67.25	297.99	-2.06	-69.31
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)N1CCC2=CC=CN=C21	REAL300017211833	0	35	-1.0	-71.12	303.23	1.76	-69.36
CC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=NN1C(C)C	REAL300017211834	0	39	-1.0	-60.56	326.30	1.22	-59.34
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017211835	0	37	-1.0	-48.81	321.64	2.88	-45.93
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CN=CC(C(F)F)=C1	REAL300017211836	0	32	-1.0	-44.04	287.46	-0.33	-44.37
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C1	REAL300017211837	0	44	-1.0	-60.36	378.44	4.89	-55.47
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017211838	0	37	-1.0	-63.31	328.14	3.83	-59.48
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)N1CCC(C(F)(F)F)CC1	REAL300017211839	0	37	-1.0	-64.83	298.08	3.40	-61.43
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CNC2=CC(Cl)=CC=C21	REAL300017211840	0	34	-1.0	-59.93	312.66	1.92	-58.01
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)N1CC=C(Br)CC1	REAL300017211841	0	32	-1.0	-62.22	273.23	3.10	-59.12
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017211842	0	33	-1.0	-68.31	302.01	2.45	-65.86
CN(C1CCS(=O)(=O)C1)S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211843	0	38	-1.0	-67.14	325.61	-2.70	-69.84
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)N1CC2CCC(C1)O2	REAL300017211844	0	37	-1.0	-60.42	299.18	-0.47	-60.89
N#CC1CCN(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CC1	REAL300017211845	0	36	-1.0	-63.60	307.33	0.77	-62.83
O=C([O-])C1CC2=CC=C(S(=O)(=O)N3C[C@@H](O)C[C@H]3C(=O)[O-])C=C2C1	REAL300017211846	0	39	-2.0	-105.11	336.37	3.17	-101.94
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017211847	0	37	-1.0	-65.69	312.82	3.35	-62.34
CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(Cl)=C1Cl	REAL300017211848	0	33	-1.0	-57.34	308.35	2.80	-54.54
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017211849	0	34	-1.0	-56.13	315.95	1.03	-55.10
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017211850	0	37	-1.0	-58.99	335.01	2.30	-56.69
COC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C(C(F)F)=C1	REAL300017211851	0	37	-1.0	-65.90	320.56	2.08	-63.82
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	REAL300017211852	0	36	-1.0	-59.15	328.17	-0.16	-59.31
CC1=CC=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C2=NC=CC=C12	REAL300017211853	0	38	-1.0	-70.17	319.57	3.14	-67.03
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)N1CC(OCC2=CC=CC=C2)C1	REAL300017211854	0	42	-1.0	-65.26	346.34	4.07	-61.19
CC(C)(C)OC(=O)NC1CN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C1	REAL300017211855	0	45	-1.0	-62.69	357.17	0.86	-61.83
CC(=O)OCC1CCN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CC1	REAL300017211856	0	43	-1.0	-68.76	339.19	4.07	-64.69
COC(=O)C1CCCN(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C1	REAL300017211857	0	40	-1.0	-51.29	309.27	3.15	-48.14
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)N1CC=C(Br)CC1	REAL300017211858	0	33	-1.0	-57.38	298.51	1.29	-56.09
CCC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017211859	0	35	-2.0	-103.98	314.00	1.73	-102.25
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)N1CCC(F)(F)C1	REAL300017211860	0	32	-1.0	-59.13	284.17	-0.06	-59.19
CC1=CC=C(OC(C)C)C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])=C1	REAL300017211861	0	43	-1.0	-67.45	351.05	3.29	-64.16
CC1=C(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])C=C(Cl)S1	REAL300017211862	0	30	-1.0	-60.84	284.32	1.77	-59.07
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21	REAL300017211863	0	37	-1.0	-59.85	334.58	2.42	-57.43
O=C([O-])[C@@H]1C[C@H](O)CN1S(=O)(=O)C1=C2CCCCN2N=C1	REAL300017211864	0	37	-1.0	-61.24	308.95	0.34	-60.90
CCN1C=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1C(=O)[O-]	REAL300017211865	0	37	-1.0	-50.79	332.74	3.97	-46.82
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCO[C@H](C(F)(F)F)C1	REAL300017211866	0	42	-1.0	-47.50	353.25	5.74	-41.76
O=C([O-])C1=CC2=C(CCCC2)C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1	REAL300017211867	0	43	-1.0	-56.72	349.07	5.86	-50.86
O=C([O-])C1=CC2=C(CCC2)C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1	REAL300017211868	0	40	-1.0	-57.82	340.23	5.29	-52.53
O=C([O-])C1=CC=C(Cl)C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1	REAL300017211869	0	33	-1.0	-47.93	308.78	3.94	-43.99
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=CC=C1Cl	REAL300017211870	0	33	-1.0	-48.52	317.23	4.12	-44.40
O=C([O-])C1=CC=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1	REAL300017211871	0	33	-1.0	-50.38	304.73	3.74	-46.64
CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1C(=O)[O-]	REAL300017211872	0	36	-1.0	-49.65	320.78	4.28	-45.37
O=C([O-])C1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1	REAL300017211873	0	33	-1.0	-48.66	304.73	3.75	-44.91
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1C	REAL300017211874	0	39	-1.0	-57.82	328.04	4.68	-53.14
O=C([O-])CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)S1	REAL300017211875	0	33	-1.0	-47.81	319.31	3.70	-44.11
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCO[C@H](C(F)(F)F)C1	REAL300017211876	0	36	-1.0	-56.22	307.84	4.04	-52.18
O=C([O-])C1=CSC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1	REAL300017211877	0	30	-1.0	-47.50	297.91	2.78	-44.72
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCO[C@H](C(F)(F)F)C1	REAL300017211878	0	39	-1.0	-47.73	332.11	5.41	-42.32
CN1C=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1C(=O)[O-]	REAL300017211879	0	34	-1.0	-50.14	311.35	3.09	-47.05
CC1=C(C(=O)[O-])SC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1	REAL300017211880	0	33	-1.0	-47.92	313.82	3.41	-44.51
CC1=C(C(=O)[O-])C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C(C)O1	REAL300017211881	0	36	-1.0	-54.05	314.23	3.97	-50.08
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C(Cl)C=C1F	REAL300017211882	0	33	-1.0	-48.90	315.60	4.07	-44.83
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N1CCO[C@H](C(F)(F)F)C1	REAL300017211883	0	36	-1.0	-47.36	303.91	3.95	-43.41
CCC1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1C(=O)[O-]	REAL300017211884	0	39	-1.0	-52.49	339.18	4.94	-47.55
CC1=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=CC=C1C(=O)[O-]	REAL300017211885	0	36	-1.0	-48.15	320.75	4.29	-43.86
CC1=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C(C(=O)[O-])S1	REAL300017211886	0	33	-1.0	-54.52	304.26	3.30	-51.22
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCO[C@H](C(F)(F)F)C1	REAL300017211887	0	36	-1.0	-50.58	315.65	4.15	-46.43
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1	REAL300017211888	0	40	-1.0	-46.58	361.20	2.33	-44.25
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N1CCO[C@H](C(F)(F)F)C1	REAL300017211889	0	41	-1.0	-53.42	359.33	4.90	-48.52
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N1CCO[C@H](C(F)(F)F)C1	REAL300017211890	0	40	-1.0	-51.89	350.19	4.37	-47.52
COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1CC(=O)[O-]	REAL300017211891	0	40	-1.0	-50.27	355.20	3.88	-46.39
CC1=CC(C)=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1C(=O)[O-]	REAL300017211892	0	39	-1.0	-57.44	328.09	4.71	-52.73
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N1CCO[C@H](C(F)(F)F)C1	REAL300017211893	0	37	-1.0	-53.97	317.10	2.11	-51.86
COC1=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=CC(C(=O)[O-])=C1OC	REAL300017211894	0	41	-1.0	-55.68	362.34	3.59	-52.09
CCOC1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1C(=O)[O-]	REAL300017211895	0	40	-1.0	-56.23	353.85	4.71	-51.52
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=CS1	REAL300017211896	0	30	-1.0	-51.38	296.36	2.77	-48.61
CC1=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C(C(=O)[O-])O1	REAL300017211897	0	33	-1.0	-50.67	297.90	2.57	-48.10
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=CC2=C1OCCO2	REAL300017211898	0	39	-1.0	-54.95	346.18	3.55	-51.40
CC1=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=CC=C1OCC(=O)[O-]	REAL300017211899	0	40	-1.0	-48.98	355.88	4.73	-44.25
CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C(C)=C1C(=O)[O-]	REAL300017211900	0	39	-1.0	-51.12	327.12	4.70	-46.42
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CCO[C@H](C(F)(F)F)C1	REAL300017211901	0	36	-1.0	-50.68	310.35	4.13	-46.55
O=C([O-])C1=CC(F)=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1	REAL300017211902	0	33	-1.0	-47.81	310.42	3.84	-43.97
O=C([O-])C1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C(Cl)=C1	REAL300017211903	0	33	-1.0	-45.01	309.49	3.96	-41.05
O=C([O-])C1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1F	REAL300017211904	0	33	-1.0	-50.49	309.23	3.77	-46.72
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCO[C@H](C(F)(F)F)C1	REAL300017211905	0	36	-1.0	-51.17	324.38	4.55	-46.62
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=CC(Cl)=C1F	REAL300017211906	0	33	-1.0	-49.87	324.73	4.31	-45.56
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=CC(F)=C1Cl	REAL300017211907	0	33	-1.0	-46.87	322.39	4.22	-42.65
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1F	REAL300017211908	0	36	-1.0	-48.29	326.98	4.35	-43.94
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCO[C@H](C(F)(F)F)C1	REAL300017211909	0	37	-1.0	-52.20	327.82	3.60	-48.60
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=CC=C1O	REAL300017211910	0	34	-1.0	-51.50	313.52	1.78	-49.72
O=C([O-])C=CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1	REAL300017211911	0	37	-1.0	-51.30	336.15	5.02	-46.28
O=C([O-])CCC1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1	REAL300017211912	0	39	-1.0	-48.31	348.31	5.33	-42.98
O=C([O-])C1=CC=C(F)C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1	REAL300017211913	0	33	-1.0	-46.19	306.03	3.65	-42.54
O=C([O-])CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1	REAL300017211914	0	36	-1.0	-48.60	326.87	4.51	-44.09
COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1C(=O)[O-]	REAL300017211915	0	37	-1.0	-58.81	332.02	3.81	-55.00
O=C([O-])COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1	REAL300017211916	0	37	-1.0	-48.69	335.81	4.03	-44.66
O=C([O-])COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1F	REAL300017211917	0	37	-1.0	-50.87	342.04	4.09	-46.78
O=C([O-])C1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C(F)=C1	REAL300017211918	0	33	-1.0	-44.98	306.70	3.73	-41.25
O=C([O-])C1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1Cl	REAL300017211919	0	33	-1.0	-46.87	317.20	4.13	-42.74
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1	REAL300017211920	0	36	-1.0	-51.69	326.29	4.35	-47.34
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1	REAL300017211921	0	41	-1.0	-49.55	368.47	5.16	-44.39
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1	REAL300017211922	0	33	-1.0	-42.63	312.94	3.76	-38.87
CC1=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=CC(C(=O)[O-])=C1C	REAL300017211923	0	39	-1.0	-53.55	337.48	4.85	-48.70
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1	REAL300017211924	0	35	-1.0	-43.06	332.89	4.40	-38.66
CC1=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=CC(C(=O)[O-])=C1F	REAL300017211925	0	36	-1.0	-55.79	328.90	4.43	-51.36
CC1=CC(F)=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1C(=O)[O-]	REAL300017211926	0	36	-1.0	-45.67	322.05	4.19	-41.48
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1Cl	REAL300017211927	0	36	-1.0	-48.98	328.17	4.54	-44.44
CC1=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=CC(C(=O)[O-])=C1Cl	REAL300017211928	0	36	-1.0	-52.38	335.29	4.74	-47.64
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N1CCO[C@H](C(F)(F)F)C1	REAL300017211929	0	36	-1.0	-43.94	322.11	4.51	-39.43
O=C([O-])C1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C([N+](=O)[O-])=C1	REAL300017211930	0	35	-1.0	-47.16	322.71	5.45	-41.71
O=C([O-])C1=CC=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)S1	REAL300017211931	0	30	-1.0	-47.55	296.99	2.87	-44.68
O=C([O-])CC1=CC=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1	REAL300017211932	0	36	-1.0	-50.27	326.89	4.52	-45.75
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=CC=C1[N+](=O)[O-]	REAL300017211933	0	35	-1.0	-58.51	331.27	4.83	-53.68
CC1=CC(C)=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C(C)=C1CC(=O)[O-]	REAL300017211934	0	45	-1.0	-46.33	359.77	6.25	-40.08
O=C([O-])C1=CC=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1[N+](=O)[O-]	REAL300017211935	0	35	-1.0	-65.33	323.30	5.41	-59.92
CC1=C(Cl)C=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1C(=O)[O-]	REAL300017211936	0	36	-1.0	-48.59	337.94	4.85	-43.74
CC1=C(F)C=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C1C(=O)[O-]	REAL300017211937	0	36	-1.0	-48.08	329.31	4.47	-43.61
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=CC2=CC=CC=C21	REAL300017211938	0	39	-1.0	-56.44	345.11	5.90	-50.54
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C(F)C(F)=C1F	REAL300017211939	0	33	-1.0	-43.90	317.46	3.80	-40.10
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CCO[C@H](C(F)(F)F)C1	REAL300017211940	0	37	-1.0	-48.59	328.75	3.59	-45.00
O=C([O-])C1=CC=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1F	REAL300017211941	0	33	-1.0	-53.58	304.24	3.63	-49.95
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=CC(C(=O)[O-])=C1	REAL300017211942	0	35	-2.0	-107.63	332.45	4.34	-103.29
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1	REAL300017211943	0	37	-1.0	-49.36	329.50	2.80	-46.56
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1	REAL300017211944	0	33	-2.0	-100.13	305.82	2.38	-97.75
O=C([O-])C1=CC=C(O)C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1	REAL300017211944	1	34	-1.0	-50.85	303.93	1.87	-48.98
O=C([O-])C1=CC=NC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1	REAL300017211945	0	32	-1.0	-45.50	300.92	1.85	-43.65
CC1=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C(C(=O)[O-])=NN1	REAL300017211946	0	33	-1.0	-54.52	294.82	1.51	-53.01
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N1CCO[C@H](C(F)(F)F)C1	REAL300017211947	0	36	-1.0	-53.80	312.85	4.10	-49.70
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C(Cl)O1	REAL300017211948	0	30	-1.0	-44.36	298.16	2.49	-41.87
O=C([O-])C1=C(F)C=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=C1F	REAL300017211949	0	33	-1.0	-55.21	308.75	3.66	-51.55
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)=CC(F)=C1F	REAL300017211950	0	33	-1.0	-50.08	314.84	3.87	-46.21
O=C([O-])C1CC2=CC=C(S(=O)(=O)N3CCO[C@H](C(F)(F)F)C3)C=C2C1	REAL300017211951	0	40	-1.0	-51.74	349.49	5.64	-46.10
CCC1=C(S(=O)(=O)N2CCO[C@H](C(F)(F)F)C2)C=C(C(=O)[O-])O1	REAL300017211952	0	36	-1.0	-52.75	320.56	3.32	-49.43
CCN1C=C(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)C=C1C(=O)[O-]	REAL300017211953	0	46	-1.0	-56.79	385.67	4.64	-52.15
O=C([O-])C1=CC=CC(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)=C1	REAL300017211954	0	42	-1.0	-54.48	358.22	4.39	-50.09
CC1=CC=C(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)C=C1C(=O)[O-]	REAL300017211955	0	45	-1.0	-56.16	373.77	4.97	-51.19
O=C([O-])C1=CC=C(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)C=C1	REAL300017211956	0	42	-1.0	-51.75	357.73	4.44	-47.31
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC(O)(CCC(F)(F)F)CC1	REAL300017211957	0	45	-1.0	-57.75	361.93	4.69	-53.06
O=C([O-])C1=CSC(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)=C1	REAL300017211958	0	39	-1.0	-51.63	351.44	3.40	-48.23
CN1C=C(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)C=C1C(=O)[O-]	REAL300017211959	0	43	-1.0	-55.76	364.87	3.73	-52.03
CC1=C(C(=O)[O-])C(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)=C(C)O1	REAL300017211960	0	45	-1.0	-59.53	367.88	4.59	-54.94
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N1CCC(O)(CCC(F)(F)F)CC1	REAL300017211961	0	45	-1.0	-51.08	356.43	4.54	-46.54
CC1=CC(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)=CC=C1C(=O)[O-]	REAL300017211962	0	45	-1.0	-51.27	373.74	4.98	-46.29
O=C([O-])C1=CC(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)=CS1	REAL300017211963	0	39	-1.0	-52.95	349.88	3.41	-49.54
CC1=C(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)C=C(C(=O)[O-])O1	REAL300017211964	0	42	-1.0	-55.56	350.79	3.15	-52.41
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CCC(O)(CCC(F)(F)F)CC1	REAL300017211965	0	45	-1.0	-52.50	361.66	4.65	-47.85
O=C([O-])C1=CC(F)=CC(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)=C1	REAL300017211966	0	42	-1.0	-48.89	364.64	4.43	-44.46
O=C([O-])C1=CC=C(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)C=C1F	REAL300017211967	0	42	-1.0	-53.71	362.73	4.45	-49.26
O=C([O-])C1=CC(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)=CC=C1O	REAL300017211968	0	43	-1.0	-55.93	366.56	2.47	-53.46
O=C([O-])C1=CC=C(F)C(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)=C1	REAL300017211969	0	42	-1.0	-50.77	359.00	4.27	-46.50
O=C([O-])CC1=CC=C(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)C=C1	REAL300017211970	0	45	-1.0	-51.79	379.91	5.22	-46.57
O=C([O-])C1=CC=C(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)C(F)=C1	REAL300017211971	0	42	-1.0	-48.46	359.07	4.28	-44.18
O=C([O-])C1=CC=C(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)S1	REAL300017211972	0	39	-1.0	-50.90	350.51	3.49	-47.41
O=C([O-])CC1=CC=CC(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)=C1	REAL300017211973	0	45	-1.0	-53.98	380.39	5.17	-48.81
O=C([O-])C1=CC=CC(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)=C1F	REAL300017211974	0	42	-1.0	-57.19	357.32	4.24	-52.95
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)=C1	REAL300017211975	0	42	-2.0	-108.16	358.53	3.04	-105.12
O=C([O-])C1=CC=C(O)C(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)=C1	REAL300017211975	1	43	-1.0	-56.18	357.02	2.55	-53.63
O=C([O-])C1=CC=NC(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)=C1	REAL300017211976	0	41	-1.0	-49.84	354.45	2.50	-47.34
CC1=C(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)C(C(=O)[O-])=NN1	REAL300017211977	0	42	-1.0	-63.27	346.57	2.01	-61.26
CCC1=C(S(=O)(=O)N2CCC(O)(CCC(F)(F)F)CC2)C=C(C(=O)[O-])O1	REAL300017211978	0	45	-1.0	-56.84	373.45	3.92	-52.92
CCN1C=C(S(=O)(=O)NC(C)C(C)(C)C)C=C1C(=O)[O-]	REAL300017211979	0	41	-1.0	-52.66	333.40	4.76	-47.90
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC(C)C(C)(C)C	REAL300017211980	0	46	-1.0	-47.90	346.77	6.19	-41.71
CC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCCC2)C(C)(C)C	REAL300017211981	0	47	-1.0	-56.49	359.16	7.17	-49.32
CC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCC2)C(C)(C)C	REAL300017211982	0	44	-1.0	-56.95	346.76	6.43	-50.52
CC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Cl)C(C)(C)C	REAL300017211983	0	37	-1.0	-47.99	316.82	5.10	-42.89
CC(NS(=O)(=O)C1=CC=C(Cl)C(C(=O)[O-])=C1)C(C)(C)C	REAL300017211984	0	37	-1.0	-49.66	315.14	4.86	-44.80
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC(C)C(C)(C)C)=C1C	REAL300017211985	0	43	-1.0	-56.27	333.28	5.91	-50.36
CC(NS(=O)(=O)C1=CC=C(CC(=O)[O-])S1)C(C)(C)C	REAL300017211986	0	37	-1.0	-47.21	319.99	4.51	-42.70
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC(C)C(C)(C)C	REAL300017211987	0	43	-1.0	-54.78	332.99	6.26	-48.52
CC1=C(C(=O)[O-])SC(S(=O)(=O)NC(C)C(C)(C)C)=C1	REAL300017211988	0	37	-1.0	-47.39	314.26	4.25	-43.14
CC1=C(C(=O)[O-])C(S(=O)(=O)NC(C)C(C)(C)C)=C(C)O1	REAL300017211989	0	40	-1.0	-54.13	315.36	4.76	-49.37
CC(NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1Cl)C(C)(C)C	REAL300017211990	0	37	-1.0	-48.29	320.05	5.10	-43.19
CCC1=CC=C(S(=O)(=O)NC(C)C(C)(C)C)C=C1C(=O)[O-]	REAL300017211991	0	43	-1.0	-51.08	336.86	5.65	-45.43
CC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Br)C(C)(C)C	REAL300017211992	0	37	-1.0	-44.64	318.29	5.21	-39.43
CC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C(C(F)(F)F)=C1)C(C)(C)C	REAL300017211993	0	40	-1.0	-46.30	332.75	5.28	-41.02
CC1=C(S(=O)(=O)NC(C)C(C)(C)C)C=C(C(=O)[O-])S1	REAL300017211994	0	37	-1.0	-53.69	310.93	4.42	-49.27
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NC(C)C(C)(C)C	REAL300017211995	0	40	-1.0	-49.04	321.49	5.42	-43.62
CC(NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)C(C)(C)C	REAL300017211996	0	37	-1.0	-48.77	318.88	4.95	-43.82
CC(NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1)C(C)(C)C	REAL300017211997	0	44	-1.0	-44.78	359.13	3.05	-41.73
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NC(C)C(C)(C)C	REAL300017211998	0	45	-1.0	-53.98	364.24	5.73	-48.25
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NC(C)C(C)(C)C	REAL300017211999	0	44	-1.0	-50.50	354.19	5.03	-45.47
COC1=CC=C(S(=O)(=O)NC(C)C(C)(C)C)C=C1CC(=O)[O-]	REAL300017212000	0	44	-1.0	-54.70	353.10	4.60	-50.10
CC1=CC=C(CS(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1F	REAL300017215788	0	38	-1.0	-50.41	327.25	6.44	-43.97
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(CC#N)C=C1	REAL300017215789	0	36	-1.0	-53.67	319.32	6.18	-47.49
COC(=O)C1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC(F)=C1F	REAL300017215790	0	38	-1.0	-49.17	342.32	5.76	-43.41
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017215791	0	44	-1.0	-52.01	361.52	6.45	-45.56
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017215792	0	50	-1.0	-46.31	364.12	6.69	-39.62
CC1=NC2=C(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)C=CC=C2C=C1	REAL300017215793	0	40	-1.0	-55.26	333.68	6.53	-48.73
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017215794	0	40	-1.0	-57.02	341.32	6.91	-50.11
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017215795	0	43	-1.0	-50.19	352.59	3.58	-46.61
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215796	0	46	-1.0	-52.18	394.05	6.11	-46.07
CCCN1C=NC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215797	0	38	-1.0	-53.83	323.55	5.78	-48.05
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017215798	0	33	-1.0	-45.98	318.11	5.84	-40.14
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(C#N)SC=C1	REAL300017215799	0	30	-1.0	-51.23	279.53	4.15	-47.08
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1CCC(F)CC1	REAL300017215800	0	41	-1.0	-51.10	326.25	6.21	-44.89
CC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1Cl	REAL300017215801	0	35	-1.0	-46.66	310.86	6.13	-40.53
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017215802	0	38	-1.0	-54.18	325.16	5.99	-48.19
CC1=CSC(C2=CC=C(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)=N1	REAL300017215803	0	41	-1.0	-49.58	361.65	6.51	-43.07
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1F	REAL300017215804	0	38	-1.0	-51.00	347.19	5.99	-45.01
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215805	0	41	-1.0	-50.43	352.73	6.21	-44.22
CC1=C(Br)C=CC=C1CS(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215806	0	38	-1.0	-49.37	334.62	6.81	-42.56
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017215807	0	35	-1.0	-48.87	320.42	6.24	-42.63
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017215808	0	32	-1.0	-45.46	315.09	6.14	-39.32
CC1=CC(C(N)=O)=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215809	0	39	-1.0	-56.51	333.10	2.43	-54.08
CCCCCCCCOC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017215810	0	57	-1.0	-48.41	457.49	9.92	-38.49
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017215811	0	47	-1.0	-52.42	386.43	7.36	-45.06
CCC1CCN(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300017215812	0	43	-1.0	-46.88	334.62	5.44	-41.44
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017215813	0	38	-1.0	-51.45	328.88	6.57	-44.88
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CCC1=CC=CC=C1F	REAL300017215814	0	38	-1.0	-50.44	327.88	6.54	-43.90
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017215815	0	38	-1.0	-51.33	334.43	6.88	-44.45
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215816	0	36	-1.0	-47.31	326.36	5.55	-41.76
COC1=CC2=C(C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1)C(=O)NCCC2	REAL300017215817	0	47	-1.0	-57.09	376.05	3.94	-53.15
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)S2)C1	REAL300017215818	0	43	-1.0	-53.30	368.41	5.53	-47.77
CC1=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)SC2=CC=C(C#N)C=C12	REAL300017215819	0	39	-1.0	-50.57	353.61	7.53	-43.04
COC1CCN(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300017215820	0	41	-1.0	-47.91	325.99	3.22	-44.69
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017215821	0	35	-1.0	-49.96	324.16	6.35	-43.61
CCC(C)OC1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215822	0	45	-1.0	-49.31	367.07	6.67	-42.64
CC(CC(F)(F)F)CS(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215823	0	37	-1.0	-52.48	311.81	5.23	-47.25
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017215824	0	39	-1.0	-53.15	339.43	6.91	-46.24
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)=C2)=N1	REAL300017215825	0	44	-1.0	-51.83	359.91	4.39	-47.44
COC1=CC(F)=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215826	0	36	-1.0	-48.61	307.30	4.88	-43.73
COC(=O)C1=C(C)C=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)O1	REAL300017215827	0	38	-1.0	-49.14	334.13	4.40	-44.74
CCC1=NC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CN1CC1CC1	REAL300017215828	0	45	-1.0	-53.76	371.14	6.78	-46.98
CC(=O)N1CC2=CC=C(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2C1	REAL300017215829	0	43	-1.0	-55.38	360.53	5.51	-49.87
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017215830	0	35	-1.0	-48.28	316.28	4.53	-43.75
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017215831	0	35	-1.0	-56.50	323.01	4.71	-51.79
CCCOC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C(C)C	REAL300017215832	0	51	-1.0	-48.40	408.22	8.04	-40.36
CC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C(C)=C1[N+](=O)[O-]	REAL300017215833	0	40	-1.0	-50.46	329.63	6.88	-43.58
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(C2CC2)C=NN1C	REAL300017215834	0	39	-1.0	-47.42	319.36	4.78	-42.64
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017215835	0	45	-1.0	-48.05	373.81	7.22	-40.83
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017215836	0	46	-1.0	-50.63	393.23	8.38	-42.25
COC(CS(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300017215837	0	42	-1.0	-51.47	359.51	5.88	-45.59
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017215838	0	44	-1.0	-52.52	360.81	6.44	-46.08
COC(=O)NC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1Cl	REAL300017215839	0	40	-1.0	-50.15	358.47	3.92	-46.23
COC(=O)C1=CC=CC2=C(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)C=CC=C12	REAL300017215840	0	44	-1.0	-51.21	361.63	7.51	-43.70
COC(=O)NC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C	REAL300017215841	0	43	-1.0	-52.64	361.27	4.11	-48.53
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1(C(F)F)CCCC1	REAL300017215842	0	41	-1.0	-48.94	326.03	6.19	-42.75
CCOC1(CS(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)CCOCC1	REAL300017215843	0	46	-1.0	-51.38	353.85	3.73	-47.65
CCOC(CS(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1)C1CC1	REAL300017215844	0	42	-1.0	-50.59	342.30	5.32	-45.27
COC(=O)C1=CC(F)=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1F	REAL300017215845	0	38	-1.0	-51.45	335.91	5.57	-45.88
CC(=O)N1CCC2=CC(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)=C(Cl)C=C21	REAL300017215846	0	43	-1.0	-58.88	361.11	6.25	-52.63
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(C(F)(F)F)=NN1C	REAL300017215847	0	35	-1.0	-46.82	317.07	3.66	-43.16
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017215848	0	43	-1.0	-49.71	377.31	9.10	-40.61
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215849	0	35	-1.0	-46.21	308.86	5.95	-40.26
CC1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1Br	REAL300017215850	0	35	-1.0	-49.15	297.39	5.71	-43.44
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215851	0	38	-1.0	-54.43	320.31	5.68	-48.75
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017215852	0	40	-1.0	-50.74	335.71	2.76	-47.98
COC1=CC(Br)=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215853	0	36	-1.0	-47.51	327.51	4.94	-42.57
COC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017215854	0	38	-1.0	-50.51	332.68	5.74	-44.77
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215855	0	38	-1.0	-48.01	320.10	6.31	-41.70
COCCN1C=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=N1	REAL300017215856	0	39	-1.0	-50.70	336.46	2.62	-48.08
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215857	0	45	-1.0	-49.61	364.12	6.39	-43.22
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017215858	0	39	-1.0	-52.48	341.05	5.56	-46.92
CCCCCCCCN1N=C(C)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1C	REAL300017215859	0	59	-1.0	-50.23	463.91	9.64	-40.59
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017215860	0	40	-1.0	-55.42	349.99	7.20	-48.22
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017215861	0	32	-1.0	-47.42	303.20	5.68	-41.74
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017215862	0	35	-1.0	-51.51	312.31	5.83	-45.68
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017215863	0	39	-1.0	-63.04	341.75	2.88	-60.16
CCN1C(=O)OC2=CC(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)=CC=C21	REAL300017215864	0	41	-1.0	-53.49	353.06	5.96	-47.53
CC1=C(Br)C=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215865	0	35	-1.0	-48.09	301.70	5.98	-42.11
COCC1=CC=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215866	0	39	-1.0	-47.62	321.09	5.12	-42.50
COC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1Br	REAL300017215867	0	36	-1.0	-47.62	326.97	4.98	-42.64
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1	REAL300017215868	0	35	-1.0	-53.65	338.51	1.79	-51.86
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017215869	0	35	-1.0	-53.76	320.78	4.07	-49.69
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1	REAL300017215870	0	43	-1.0	-48.57	354.14	6.27	-42.30
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1	REAL300017215871	0	40	-1.0	-53.34	354.70	1.82	-51.52
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1F	REAL300017215872	0	43	-1.0	-52.47	376.17	2.71	-49.76
CCC(=O)NCC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1OC	REAL300017215873	0	49	-1.0	-53.34	407.69	4.16	-49.18
CCC1=CC=C(CS(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017215874	0	41	-1.0	-49.79	343.71	7.17	-42.62
COC1=CC=C(Br)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215875	0	36	-1.0	-49.82	314.84	4.71	-45.11
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017215876	0	47	-1.0	-51.46	389.50	5.48	-45.98
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215877	0	41	-1.0	-56.12	358.86	3.43	-52.69
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017215878	0	34	-1.0	-47.68	325.03	4.93	-42.75
CC(=O)C1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1Br	REAL300017215879	0	37	-1.0	-49.63	335.27	6.14	-43.49
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215880	0	37	-1.0	-54.28	323.65	5.61	-48.67
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Br)=CC(C#N)=C1	REAL300017215881	0	33	-1.0	-48.33	318.70	6.02	-42.31
CCOC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1Br	REAL300017215882	0	39	-1.0	-49.23	347.96	5.91	-43.32
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017215883	0	46	-1.0	-53.70	394.00	4.43	-49.27
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017215884	0	35	-1.0	-51.84	311.16	5.79	-46.05
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215885	0	45	-1.0	-49.02	383.84	6.67	-42.35
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)N1CCOC(C)(C)C1	REAL300017215886	0	41	-1.0	-46.92	323.35	3.25	-43.67
COC1=C(C)C=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C	REAL300017215887	0	42	-1.0	-48.44	350.29	5.89	-42.55
CC(C)CCOC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017215888	0	48	-1.0	-47.78	387.35	7.36	-40.42
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017215889	0	46	-1.0	-48.60	370.82	7.18	-41.42
CC(C)COC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017215890	0	45	-1.0	-47.89	368.38	6.75	-41.14
CCCOC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017215891	0	42	-1.0	-47.92	348.28	6.05	-41.87
COC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1Cl	REAL300017215892	0	36	-1.0	-49.61	322.09	4.88	-44.73
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017215893	0	36	-1.0	-49.95	331.84	5.15	-44.80
COC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C	REAL300017215894	0	39	-1.0	-48.63	324.96	5.07	-43.56
CC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1OC(C)C	REAL300017215895	0	45	-1.0	-48.27	365.17	6.66	-41.61
COC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C(C)=C1	REAL300017215896	0	39	-1.0	-48.84	311.38	4.58	-44.26
COCCOC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017215897	0	43	-1.0	-50.49	362.03	4.50	-45.99
COCCOC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C	REAL300017215898	0	46	-1.0	-50.65	380.44	5.26	-45.39
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=CC=CC=C1F	REAL300017215899	0	35	-1.0	-51.44	306.12	5.77	-45.67
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215900	0	43	-1.0	-55.40	367.78	4.67	-50.73
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017215901	0	47	-1.0	-52.48	381.44	4.44	-48.04
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215902	0	42	-1.0	-57.87	345.97	4.70	-53.17
CC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C(Br)=C1	REAL300017215903	0	35	-1.0	-49.09	306.70	6.06	-43.03
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl	REAL300017215904	0	38	-1.0	-55.73	338.59	2.61	-53.12
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215905	0	38	-1.0	-53.62	339.43	7.21	-46.41
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL300017215906	0	33	-1.0	-49.30	312.79	5.82	-43.48
CC1=CC(Br)=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215907	0	35	-1.0	-46.52	303.21	5.90	-40.62
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1C	REAL300017215908	0	40	-1.0	-59.58	314.81	7.55	-52.03
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215909	0	38	-1.0	-50.43	335.66	5.93	-44.50
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215910	0	41	-1.0	-55.91	344.69	2.99	-52.92
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F	REAL300017215911	0	36	-1.0	-47.89	325.52	6.87	-41.02
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(Cl)C(C#N)=C1	REAL300017215912	0	33	-1.0	-49.61	313.00	5.80	-43.81
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017215913	0	48	-1.0	-51.14	389.41	6.78	-44.36
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017215914	0	44	-1.0	-53.48	385.57	2.87	-50.61
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017215915	0	40	-1.0	-53.51	353.65	1.18	-52.33
CC(=O)NCCC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)S1	REAL300017215916	0	42	-1.0	-55.05	372.80	3.94	-51.11
COC(=O)C1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)O1	REAL300017215917	0	35	-1.0	-49.29	316.59	3.80	-45.49
CC1=NC(C)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)S1	REAL300017215918	0	34	-1.0	-47.18	304.49	3.50	-43.68
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017215919	0	34	-1.0	-55.32	299.82	6.61	-48.71
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017215920	0	35	-1.0	-50.31	334.48	6.74	-43.57
CCOC(=O)C1=C(C)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C(C)N1	REAL300017215921	0	45	-1.0	-51.04	368.66	5.57	-45.47
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017215922	0	32	-1.0	-50.79	296.18	5.96	-44.83
CC1=NC(C2=CC=C(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)S2)=CS1	REAL300017215923	0	38	-1.0	-50.00	356.61	5.56	-44.44
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017215924	0	52	-1.0	-47.85	411.28	8.64	-39.21
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017215925	0	42	-1.0	-54.52	374.07	4.57	-49.95
COC(=O)C1=CC=C(C)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215926	0	41	-1.0	-53.06	337.95	6.09	-46.97
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017215927	0	34	-1.0	-51.36	311.02	7.32	-44.04
COC1=CC(F)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1OC	REAL300017215928	0	40	-1.0	-49.73	337.44	4.10	-45.63
COC1=CC(C)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1OC	REAL300017215929	0	43	-1.0	-50.03	340.53	4.49	-45.54
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017215930	0	34	-1.0	-50.02	311.56	7.40	-42.62
CC1=CC2=CC=CN=C2C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215931	0	40	-1.0	-54.72	333.99	6.58	-48.14
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017215932	0	35	-1.0	-53.33	316.25	5.94	-47.39
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL300017215933	0	37	-1.0	-53.48	318.77	1.17	-52.31
CC1=CC(Cl)=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215934	0	35	-1.0	-46.64	298.65	5.80	-40.84
CCOC(=O)C1CCCN1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215935	0	43	-1.0	-53.02	350.98	5.76	-47.26
CNC(=O)C1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CN1C	REAL300017215936	0	40	-1.0	-52.55	340.63	2.66	-49.89
COC1=CC(C)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C(C)=C1	REAL300017215937	0	42	-1.0	-48.23	326.72	5.55	-42.68
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017215938	0	40	-1.0	-51.32	340.22	4.31	-47.01
COC(=O)C1=CC=C(CS(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017215939	0	41	-1.0	-52.43	355.64	6.40	-46.03
COC(=O)C1CCN(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300017215940	0	43	-1.0	-52.83	349.72	4.82	-48.01
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017215941	0	43	-1.0	-51.69	352.63	5.14	-46.55
COC(=O)C1=CC=CC(CS(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215942	0	41	-1.0	-56.10	355.38	6.38	-49.72
CCOC(=O)C1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)O1	REAL300017215943	0	38	-1.0	-49.11	337.19	4.75	-44.36
COC(=O)CCOC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017215944	0	45	-1.0	-52.19	383.34	6.09	-46.10
COC1=CC(C)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C	REAL300017215945	0	42	-1.0	-48.63	331.37	5.32	-43.31
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017215946	0	36	-1.0	-56.70	315.49	5.36	-51.34
CCOC(=O)CCCS(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215947	0	40	-1.0	-53.76	339.43	5.22	-48.54
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017215948	0	35	-1.0	-50.87	307.04	6.59	-44.28
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017215949	0	34	-1.0	-51.10	315.58	7.42	-43.68
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215950	0	37	-1.0	-78.88	291.57	7.59	-71.29
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017215951	0	34	-1.0	-47.24	313.51	6.07	-41.17
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(Br)C=CS1	REAL300017215952	0	29	-1.0	-48.39	286.33	4.71	-43.68
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017215953	0	36	-1.0	-51.15	308.15	5.19	-45.96
CC1=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C2=CC=CN=C2C=C1	REAL300017215954	0	40	-1.0	-50.08	321.07	6.20	-43.88
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017215955	0	34	-1.0	-53.11	312.28	4.36	-48.75
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017215956	0	40	-1.0	-51.64	337.46	4.12	-47.52
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017215957	0	31	-1.0	-46.47	300.10	3.96	-42.51
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017215958	0	34	-1.0	-47.57	305.97	5.61	-41.96
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017215959	0	34	-1.0	-48.44	320.60	6.15	-42.29
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215960	0	41	-1.0	-53.88	356.59	3.51	-50.37
CCN1C=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C([N+](=O)[O-])=N1	REAL300017215961	0	37	-1.0	-53.32	328.84	5.75	-47.57
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017215962	0	34	-1.0	-53.59	311.17	6.39	-47.20
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017215963	0	34	-1.0	-46.97	311.31	5.75	-41.22
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017215964	0	39	-1.0	-50.03	347.96	5.70	-44.33
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017215965	0	34	-1.0	-52.12	316.20	7.37	-44.75
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017215966	0	46	-1.0	-50.13	388.47	8.27	-41.86
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F	REAL300017215967	0	40	-1.0	-57.62	351.22	1.58	-56.04
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F	REAL300017215967	1	39	-2.0	-96.14	348.01	1.73	-94.41
CCC(=O)C1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215968	0	40	-1.0	-55.54	339.85	6.26	-49.28
CCOC(=O)N1CCN(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300017215969	0	45	-1.0	-50.11	363.37	3.87	-46.24
COC1=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C2=CC=C(Cl)N=C2C=C1	REAL300017215970	0	41	-1.0	-51.62	352.45	6.12	-45.50
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017215971	0	42	-1.0	-52.06	363.11	6.57	-45.49
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN=C2NC=CC=C12	REAL300017215972	0	35	-1.0	-61.60	303.59	4.25	-57.35
CC(C)CCN(CCC(C)C)S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215973	0	54	-1.0	-48.03	413.71	7.98	-40.05
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1	REAL300017215974	0	40	-1.0	-56.05	354.32	1.63	-54.42
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=CC=CC(F)=C1	REAL300017215975	0	35	-1.0	-52.04	307.41	5.79	-46.25
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1	REAL300017215976	0	38	-1.0	-56.18	342.26	2.54	-53.64
CCOC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C2=CC=CC=C12	REAL300017215977	0	45	-1.0	-51.34	368.94	7.84	-43.50
CCOC1=CC=C(C)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017215978	0	42	-1.0	-50.76	343.54	6.39	-44.37
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017215979	0	37	-1.0	-59.63	324.85	5.20	-54.43
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017215980	0	39	-1.0	-51.84	337.25	6.13	-45.71
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017215981	0	34	-1.0	-50.11	321.53	6.12	-43.99
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL300017215982	0	33	-1.0	-55.39	293.35	5.08	-50.31
CCOCCOC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017215983	0	46	-1.0	-50.53	383.88	5.47	-45.06
CCCCCOC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017215984	0	48	-1.0	-48.62	393.00	7.58	-41.04
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017215985	0	34	-1.0	-56.88	294.93	6.89	-49.99
COC(=O)C1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1F	REAL300017215986	0	38	-1.0	-51.18	336.47	5.67	-45.51
COC(=O)C1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C(Cl)C=C1Cl	REAL300017215987	0	38	-1.0	-46.55	347.65	6.16	-40.39
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215988	0	42	-1.0	-53.41	354.01	5.56	-47.85
COC(=O)CC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)S1	REAL300017215989	0	38	-1.0	-53.00	346.19	5.60	-47.40
COC(=O)C1=CSC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215990	0	35	-1.0	-51.04	324.61	4.67	-46.37
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215991	0	44	-1.0	-54.18	365.52	7.16	-47.02
COC(=O)C1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1Cl	REAL300017215992	0	38	-1.0	-49.85	344.45	6.04	-43.81
COC(=O)C1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1C	REAL300017215993	0	41	-1.0	-49.94	347.93	6.17	-43.77
COC(=O)C1=CC=C(F)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017215994	0	38	-1.0	-50.75	332.43	5.51	-45.24
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017215995	0	42	-1.0	-48.58	333.88	7.77	-40.81
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017215996	0	38	-1.0	-50.74	325.21	6.81	-43.93
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN=CC(Br)=C1	REAL300017215997	0	31	-1.0	-46.98	293.14	3.80	-43.18
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017215998	0	36	-1.0	-47.43	333.17	6.46	-40.97
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2COCC2=C1	REAL300017215999	0	37	-1.0	-49.44	313.09	4.29	-45.15
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017216000	0	37	-1.0	-50.60	327.84	0.46	-50.14
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017216085	0	35	-1.0	-49.55	307.59	5.90	-43.65
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017216086	0	35	-1.0	-45.68	332.50	6.55	-39.13
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017216087	0	35	-1.0	-47.09	316.49	5.87	-41.22
CC1=CC(Br)=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216088	0	35	-1.0	-47.08	319.76	6.29	-40.79
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216089	0	43	-1.0	-54.95	354.82	3.69	-51.26
CSC1=CC=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216090	0	36	-1.0	-51.05	305.00	5.69	-45.36
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216091	0	43	-1.0	-51.99	349.89	5.03	-46.96
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017216092	0	44	-1.0	-52.80	371.13	4.81	-47.99
COC1=C(F)C=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017216093	0	38	-1.0	-48.77	340.54	5.84	-42.93
COC(=O)NC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017216094	0	42	-1.0	-50.69	367.30	4.26	-46.43
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017216095	0	43	-1.0	-60.95	375.57	6.82	-54.13
COC(=O)C1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C(OC)=C1	REAL300017216096	0	42	-1.0	-50.99	355.56	5.47	-45.52
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216097	0	35	-1.0	-45.51	311.54	6.13	-39.38
CC1=CC(C)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017216098	0	40	-1.0	-50.24	325.42	6.44	-43.80
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017216099	0	40	-1.0	-55.33	339.03	6.30	-49.03
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017216100	0	38	-1.0	-58.46	316.66	1.23	-57.23
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C	REAL300017216101	0	42	-1.0	-52.81	357.31	5.93	-46.88
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017216102	0	37	-1.0	-54.78	325.39	5.17	-49.61
COC1=CC(F)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C(F)=C1	REAL300017216103	0	36	-1.0	-48.74	314.35	4.58	-44.16
CCOC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C(C)=C1	REAL300017216104	0	42	-1.0	-48.45	334.54	5.71	-42.74
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216105	0	40	-1.0	-54.57	352.03	1.20	-53.37
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216106	0	41	-1.0	-53.72	349.51	6.74	-46.98
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017216107	0	36	-1.0	-50.80	309.75	5.11	-45.69
CSC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017216108	0	36	-1.0	-48.78	317.33	6.02	-42.76
CCCOC(=O)C1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017216109	0	44	-1.0	-48.77	374.87	7.40	-41.37
CCC(=O)NC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017216110	0	42	-1.0	-54.94	353.70	4.71	-50.23
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017216111	0	38	-1.0	-52.31	339.67	6.72	-45.59
CCN(CC1=CC=CC=C1)S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216112	0	43	-1.0	-50.15	348.67	6.87	-43.28
CCN1C=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)N=C1C	REAL300017216113	0	38	-1.0	-54.80	322.73	4.80	-50.00
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017216114	0	31	-1.0	-48.31	290.22	3.61	-44.70
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017216115	0	38	-1.0	-50.44	309.64	4.48	-45.96
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL300017216116	0	37	-1.0	-54.53	307.29	5.14	-49.39
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017216117	0	44	-1.0	-51.40	370.48	6.97	-44.43
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017216118	0	32	-1.0	-51.09	283.93	4.91	-46.18
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017216119	0	32	-1.0	-47.13	299.10	5.56	-41.57
CC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C(F)(F)F	REAL300017216120	0	38	-1.0	-48.71	331.20	6.52	-42.19
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017216121	0	38	-1.0	-49.97	349.90	5.76	-44.21
CC1=NN(C)C2=NC=C(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)C=C12	REAL300017216122	0	40	-1.0	-50.83	341.73	4.76	-46.07
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017216123	0	35	-1.0	-51.11	327.20	6.38	-44.73
CC1=NOC2=NC=C(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)C=C12	REAL300017216124	0	36	-1.0	-51.87	316.48	2.00	-49.87
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017216125	0	41	-1.0	-50.47	358.08	7.86	-42.61
COCC1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216126	0	39	-1.0	-49.26	332.12	4.73	-44.53
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017216127	0	34	-1.0	-47.14	307.87	5.74	-41.40
COC(=O)C1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C(C(=O)OC)S1	REAL300017216128	0	41	-1.0	-54.69	371.30	6.14	-48.55
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216129	0	38	-1.0	-53.86	330.20	6.88	-46.98
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017216130	0	35	-1.0	-51.33	314.52	6.17	-45.16
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017216131	0	44	-1.0	-61.93	372.02	3.53	-58.40
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017216132	0	39	-1.0	-51.77	346.30	5.53	-46.24
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017216133	0	32	-1.0	-46.32	299.46	5.66	-40.66
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C	REAL300017216134	0	40	-1.0	-50.58	346.47	2.48	-48.10
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216135	0	37	-2.0	-95.15	313.47	5.92	-89.23
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017216136	0	34	-2.0	-100.31	321.85	6.04	-94.27
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017216137	0	41	-2.0	-94.21	361.64	4.16	-90.05
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216138	0	42	-2.0	-100.88	357.71	6.63	-94.25
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216139	0	41	-2.0	-101.18	349.46	6.20	-94.98
COC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1CC(=O)[O-]	REAL300017216140	0	41	-2.0	-111.32	355.99	5.70	-105.62
CC1=CC(C)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017216141	0	40	-2.0	-102.70	327.88	6.65	-96.05
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216142	0	38	-2.0	-104.18	320.96	4.06	-100.12
COC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC(C(=O)[O-])=C1OC	REAL300017216143	0	42	-2.0	-104.27	362.17	5.41	-98.86
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017216144	0	45	-2.0	-93.04	381.88	6.61	-86.43
CCOC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017216145	0	41	-2.0	-109.95	354.74	6.53	-103.42
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1	REAL300017216146	0	31	-2.0	-93.88	302.32	4.84	-89.04
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017216147	0	31	-2.0	-100.89	296.80	4.61	-96.28
CC1=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C(C(=O)[O-])O1	REAL300017216148	0	34	-2.0	-98.88	300.69	4.37	-94.51
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017216149	0	40	-2.0	-108.64	347.33	5.36	-103.28
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017216150	0	44	-2.0	-98.52	384.78	6.83	-91.69
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017216151	0	38	-2.0	-96.14	352.13	6.40	-89.74
CC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1OCC(=O)[O-]	REAL300017216152	0	41	-2.0	-96.58	355.01	6.58	-90.00
CC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1OCCCC(=O)[O-]	REAL300017216153	0	47	-2.0	-96.87	397.45	7.51	-89.36
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017216154	0	34	-2.0	-97.75	333.20	6.43	-91.32
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017216155	0	34	-2.0	-90.83	326.55	6.22	-84.61
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1	REAL300017216156	0	31	-2.0	-92.26	317.59	5.36	-86.90
CC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C(C)=C1C(=O)[O-]	REAL300017216157	0	40	-2.0	-104.75	328.34	6.48	-98.27
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216158	0	37	-2.0	-96.37	310.28	5.85	-90.52
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017216159	0	34	-2.0	-97.35	326.91	6.17	-91.18
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017216160	0	34	-2.0	-98.05	311.56	5.64	-92.41
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017216161	0	34	-2.0	-93.85	306.07	5.66	-88.19
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017216162	0	34	-2.0	-99.10	308.73	5.64	-93.46
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216163	0	37	-2.0	-95.72	323.61	6.30	-89.42
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017216164	0	34	-2.0	-100.28	326.24	6.11	-94.17
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017216165	0	34	-2.0	-95.01	322.26	6.04	-88.97
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1F	REAL300017216166	0	37	-2.0	-96.13	326.25	6.06	-90.07
CCOC(=O)C1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1F	REAL300017216167	0	41	-1.0	-50.29	357.88	6.62	-43.67
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017216168	0	40	-1.0	-52.81	341.61	5.96	-46.85
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017216169	0	32	-1.0	-47.38	289.70	5.28	-42.10
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216170	0	51	-1.0	-62.61	389.28	8.17	-54.44
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017216171	0	35	-1.0	-50.73	327.98	6.61	-44.12
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017216172	0	33	-1.0	-48.08	298.51	5.49	-42.59
CC(=O)NC1=CC(F)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1Cl	REAL300017216173	0	39	-1.0	-53.08	348.13	4.44	-48.64
CC1CC2=CC(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)=CC=C2O1	REAL300017216174	0	40	-1.0	-48.54	334.10	5.63	-42.91
COC1=CC(Cl)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1Cl	REAL300017216175	0	36	-1.0	-46.67	323.54	4.89	-41.78
CCC1=CC=CC(CC)=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216176	0	44	-1.0	-47.23	323.66	7.61	-39.62
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216177	0	44	-1.0	-53.22	365.33	4.08	-49.14
COC(=O)C1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CS1	REAL300017216178	0	35	-1.0	-51.35	324.33	4.69	-46.66
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216179	0	41	-1.0	-55.54	362.12	7.82	-47.72
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017216180	0	43	-1.0	-48.06	383.87	8.46	-39.60
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017216181	0	38	-1.0	-50.56	343.62	5.64	-44.92
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017216182	0	38	-1.0	-49.75	360.22	6.21	-43.54
COC(=O)C1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1C	REAL300017216183	0	41	-1.0	-51.50	333.55	5.98	-45.52
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017216184	0	34	-1.0	-47.29	326.66	6.29	-41.00
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216185	0	36	-1.0	-46.35	327.84	5.77	-40.58
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216186	0	44	-1.0	-50.47	352.00	5.50	-44.97
CCOC(=O)N1CCC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300017216187	0	46	-1.0	-52.24	364.72	4.83	-47.41
CC1=NC(C2=CC=C(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)=CO1	REAL300017216188	0	41	-1.0	-53.31	353.55	4.06	-49.25
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017216189	0	31	-1.0	-46.64	304.24	4.08	-42.56
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017216190	0	35	-1.0	-50.86	306.84	5.41	-45.45
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017216191	0	35	-1.0	-49.13	303.08	3.67	-45.46
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017216192	0	40	-1.0	-49.59	330.48	5.62	-43.97
COC1=CC=C(Cl)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216193	0	36	-1.0	-49.95	312.62	4.61	-45.34
COC(=O)C1=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C2=CC=CC=C2S1	REAL300017216194	0	41	-1.0	-51.70	359.60	7.43	-44.27
COC(=O)CC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017216195	0	41	-1.0	-52.62	353.66	6.45	-46.17
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017216196	0	39	-1.0	-50.15	321.13	6.79	-43.36
CC1=CC=C(N2C=C(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)C=N2)C=C1	REAL300017216197	0	42	-1.0	-52.07	359.11	6.79	-45.28
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017216198	0	50	-1.0	-54.77	414.99	7.05	-47.72
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017216199	0	50	-1.0	-55.04	413.90	7.03	-48.01
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017216200	0	47	-1.0	-52.57	400.89	6.26	-46.31
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)S1	REAL300017216201	0	34	-1.0	-49.16	316.06	5.37	-43.79
CC(=O)N1CCC2=CC=C(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)C=C21	REAL300017216202	0	43	-1.0	-60.09	355.86	6.03	-54.06
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017216203	0	32	-1.0	-49.10	294.62	5.55	-43.55
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017216204	0	32	-1.0	-47.12	312.32	6.10	-41.02
COC1=CC(C)=CC(C)=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216205	0	42	-1.0	-50.80	334.83	6.57	-44.23
CC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1C#N	REAL300017216206	0	36	-1.0	-48.14	315.37	5.93	-42.21
COC(=O)C1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1F	REAL300017216207	0	38	-1.0	-50.89	335.06	5.73	-45.16
COC1=CC=C(Cl)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216208	0	36	-1.0	-49.88	316.69	5.38	-44.50
COC1=CC=C(C)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216209	0	39	-1.0	-50.58	312.76	4.74	-45.84
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017216210	0	33	-1.0	-49.11	316.69	5.91	-43.20
COC1=CC(C)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1Cl	REAL300017216211	0	39	-1.0	-47.91	329.98	5.31	-42.60
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)S1	REAL300017216212	0	38	-1.0	-46.92	355.36	5.90	-41.02
CC(=O)NC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1F	REAL300017216213	0	39	-1.0	-51.26	337.75	4.04	-47.22
COC1=CC(Cl)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1OC	REAL300017216214	0	40	-1.0	-49.41	341.81	4.51	-44.90
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017216215	0	36	-1.0	-50.34	322.04	4.66	-45.68
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017216216	0	35	-1.0	-47.14	320.08	6.09	-41.05
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C	REAL300017216217	0	43	-1.0	-52.82	368.43	1.99	-50.83
CCOC(=O)C1=CC2=CC(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)=CC=C2S1	REAL300017216218	0	44	-1.0	-50.38	391.67	8.05	-42.33
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(CC#N)=C1	REAL300017216219	0	36	-1.0	-53.65	317.64	6.20	-47.45
COC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C(Br)=C1	REAL300017216220	0	36	-1.0	-48.56	314.75	4.72	-43.84
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017216221	0	37	-1.0	-57.60	333.59	0.60	-57.00
CC1=CC2=C(C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1)OCO2	REAL300017216222	0	38	-1.0	-49.20	307.87	3.94	-45.26
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216223	0	38	-1.0	-52.64	321.04	6.17	-46.47
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017216224	0	32	-1.0	-46.21	294.49	5.60	-40.61
CC1=CC(F)=CC(C)=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216225	0	38	-1.0	-45.62	302.85	6.40	-39.22
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017216226	0	32	-1.0	-46.41	296.41	5.59	-40.82
COC1=CC2=C(C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1)OCC(=O)N2	REAL300017216227	0	42	-1.0	-52.86	349.45	2.11	-50.75
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C#N)S1	REAL300017216228	0	30	-1.0	-48.56	289.65	4.55	-44.01
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017216229	0	33	-1.0	-52.41	298.65	3.41	-49.00
COC1=CN=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216230	0	35	-1.0	-48.86	301.27	2.48	-46.38
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017216231	0	32	-1.0	-50.34	299.38	5.50	-44.84
COC(=O)C1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1OC	REAL300017216232	0	42	-1.0	-51.75	358.91	5.70	-46.05
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017216233	0	36	-1.0	-52.37	328.32	2.30	-50.07
CCOC1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216234	0	39	-1.0	-50.32	327.58	5.24	-45.08
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL300017216235	0	43	-1.0	-52.06	351.43	6.30	-45.76
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017216236	0	36	-1.0	-50.27	333.44	6.18	-44.09
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017216237	0	34	-2.0	-93.64	324.04	6.28	-87.36
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216238	0	38	-2.0	-103.80	327.68	5.45	-98.35
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017216239	0	35	-2.0	-104.10	313.85	3.62	-100.48
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017216240	0	38	-2.0	-97.40	336.13	6.87	-90.53
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017216241	0	34	-2.0	-94.90	313.18	5.85	-89.05
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017216242	0	40	-2.0	-95.37	347.43	7.18	-88.19
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017216243	0	34	-2.0	-95.45	306.16	5.50	-89.95
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017216244	0	37	-2.0	-98.58	327.41	6.34	-92.24
COC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017216245	0	38	-2.0	-107.60	332.33	5.64	-101.96
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017216246	0	38	-2.0	-97.32	336.57	5.85	-91.47
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017216247	0	38	-2.0	-97.92	342.33	5.92	-92.00
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017216248	0	34	-2.0	-94.46	306.09	5.51	-88.95
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017216249	0	34	-2.0	-96.75	317.98	5.98	-90.77
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216250	0	37	-2.0	-109.74	325.99	6.08	-103.66
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017216251	0	42	-2.0	-96.39	369.35	6.96	-89.43
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017216252	0	34	-2.0	-90.57	311.28	5.51	-85.06
CC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC(C(=O)[O-])=C1C	REAL300017216253	0	40	-2.0	-104.22	341.85	6.72	-97.50
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017216254	0	36	-2.0	-94.62	333.41	6.24	-88.38
COC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C(Cl)C=C1C(=O)[O-]	REAL300017216255	0	38	-2.0	-97.64	338.78	5.92	-91.72
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017216256	0	34	-2.0	-93.55	320.88	6.07	-87.48
CC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC(C(=O)[O-])=C1F	REAL300017216257	0	37	-2.0	-104.03	328.72	6.24	-97.79
CC1=CC(F)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017216258	0	37	-2.0	-96.75	326.04	6.10	-90.65
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1Cl	REAL300017216259	0	37	-2.0	-95.93	324.81	6.24	-89.69
CC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC(C(=O)[O-])=C1Cl	REAL300017216260	0	37	-2.0	-101.11	335.11	6.55	-94.56
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216261	0	37	-2.0	-94.16	324.27	6.43	-87.73
COC1=CC(Cl)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017216262	0	38	-2.0	-100.39	338.54	5.83	-94.56
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017216263	0	38	-2.0	-93.84	343.65	5.95	-87.89
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017216264	0	36	-2.0	-91.33	322.08	7.24	-84.09
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017216265	0	31	-2.0	-96.51	296.46	4.73	-91.78
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017216266	0	37	-2.0	-99.94	326.04	6.36	-93.58
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017216267	0	36	-2.0	-107.77	331.57	6.66	-101.11
CC1=CC(C)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C(C)=C1CC(=O)[O-]	REAL300017216268	0	46	-2.0	-103.78	362.70	8.15	-95.63
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017216269	0	36	-2.0	-107.34	329.06	7.51	-99.83
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1	REAL300017216270	0	43	-2.0	-104.50	357.45	7.62	-96.88
CC1=C(Cl)C=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017216271	0	37	-2.0	-97.19	339.75	6.64	-90.55
CC1=C(F)C=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017216272	0	37	-2.0	-97.58	330.47	6.26	-91.32
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017216273	0	40	-2.0	-109.17	346.53	7.70	-101.47
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017216274	0	33	-1.0	-54.66	303.33	5.46	-49.20
CC1=CC=C(C#N)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216275	0	36	-1.0	-49.02	305.22	5.84	-43.18
COC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C(=O)N(C)C	REAL300017216276	0	46	-1.0	-54.64	376.91	5.14	-49.50
CC1CC2=CC(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)=CC(Cl)=C2O1	REAL300017216277	0	40	-1.0	-48.40	349.19	6.15	-42.25
CC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017216278	0	37	-1.0	-47.77	320.05	6.22	-41.55
CC1=CC=C(Br)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216279	0	35	-1.0	-48.57	300.60	5.80	-42.77
COC(=O)C1=COC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216280	0	35	-1.0	-51.15	315.30	3.78	-47.37
COC1=CC=CC=C1N1C=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=N1	REAL300017216281	0	43	-1.0	-54.99	363.95	5.77	-49.22
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017216282	0	34	-1.0	-49.54	308.70	4.50	-45.04
CC(=O)N(C)C1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017216283	0	42	-1.0	-56.13	343.95	5.23	-50.90
COC1=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)SC=C1	REAL300017216284	0	33	-1.0	-51.94	297.47	4.02	-47.92
CC(=O)NC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1C	REAL300017216285	0	42	-1.0	-58.74	351.10	4.76	-53.98
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CCCC(F)(F)F	REAL300017216286	0	34	-1.0	-50.65	301.73	4.65	-46.00
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017216287	0	37	-1.0	-54.55	322.47	5.11	-49.44
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017216288	0	38	-1.0	-54.29	317.84	2.66	-51.63
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL300017216289	0	44	-1.0	-49.59	350.96	5.56	-44.03
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017216290	0	34	-1.0	-48.64	312.26	4.32	-44.32
CC1=CC=C(Cl)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216291	0	35	-1.0	-48.56	299.17	5.76	-42.80
COC1=CC=CC(OC)=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216292	0	40	-1.0	-54.25	330.12	5.50	-48.75
CC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CN=C1Cl	REAL300017216293	0	34	-1.0	-47.83	307.35	4.23	-43.60
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017216294	0	38	-1.0	-52.26	328.45	4.07	-48.19
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017216295	0	31	-1.0	-50.11	298.30	4.77	-45.34
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL300017216296	0	41	-1.0	-47.47	348.40	6.68	-40.79
CC1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1C#N	REAL300017216297	0	36	-1.0	-54.44	306.35	5.58	-48.86
COC1=CC(OC)=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216298	0	40	-1.0	-50.84	335.19	3.62	-47.22
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017216299	0	33	-1.0	-48.57	298.93	5.43	-43.14
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2C(=C1)N=CN2C	REAL300017216300	0	38	-1.0	-55.49	325.42	6.36	-49.13
CC1=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C2=NC=CC=C2C=C1	REAL300017216301	0	40	-1.0	-56.24	324.35	6.54	-49.70
CCC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1CC	REAL300017216302	0	44	-1.0	-48.08	354.10	7.57	-40.51
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216303	0	40	-1.0	-46.31	326.15	7.02	-39.29
CC1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1Cl	REAL300017216304	0	35	-1.0	-49.07	296.89	5.62	-43.45
COC(=O)C1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C(C)O1	REAL300017216305	0	38	-1.0	-50.01	327.17	4.25	-45.76
CC1=C(C)SC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216306	0	35	-1.0	-48.62	309.36	5.35	-43.27
CC1=CC=CC(F)=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216307	0	35	-1.0	-49.44	286.74	5.61	-43.83
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Cl)=CN=C1N	REAL300017216308	0	33	-1.0	-46.32	292.85	2.85	-43.47
CCC1=NC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)S1	REAL300017216309	0	34	-1.0	-48.19	306.80	3.57	-44.62
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017216310	0	38	-1.0	-57.26	326.85	6.38	-50.88
COC(=O)C1=NSC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216311	0	34	-1.0	-56.10	312.18	3.78	-52.32
COC(=O)C1=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)SC=N1	REAL300017216312	0	34	-1.0	-52.64	314.64	3.26	-49.38
CC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC(C)=C1F	REAL300017216313	0	38	-1.0	-47.40	323.84	6.33	-41.07
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017216314	0	40	-1.0	-57.23	336.67	3.48	-53.75
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017216315	0	43	-1.0	-49.10	340.57	3.07	-46.03
COC(=O)C1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CN1C	REAL300017216316	0	39	-1.0	-54.44	337.93	5.10	-49.34
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017216317	0	31	-1.0	-47.41	288.34	3.72	-43.69
CC1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1F	REAL300017216318	0	35	-1.0	-50.84	298.12	5.56	-45.28
CC(C)C(=O)C1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017216319	0	43	-1.0	-50.17	358.03	6.88	-43.29
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017216320	0	35	-1.0	-49.69	322.52	6.27	-43.42
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017216321	0	35	-1.0	-51.82	323.16	6.28	-45.54
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017216322	0	32	-1.0	-50.96	292.65	5.81	-45.15
CC1=CC(F)=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216323	0	35	-1.0	-48.14	304.59	5.73	-42.41
COC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CN=C1Cl	REAL300017216324	0	35	-1.0	-48.07	317.56	2.98	-45.09
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL300017216325	0	36	-1.0	-54.03	327.13	6.14	-47.89
COC(=O)C1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=N1	REAL300017216326	0	37	-1.0	-49.70	327.45	3.85	-45.85
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017216327	0	31	-1.0	-48.22	291.90	4.33	-43.89
COCC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017216328	0	39	-1.0	-48.77	330.52	4.76	-44.01
COC1=CC(C#N)=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216329	0	37	-1.0	-50.22	321.61	5.20	-45.02
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216330	0	38	-1.0	-48.72	348.22	6.18	-42.54
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017216331	0	35	-1.0	-48.55	309.40	2.61	-45.94
CCOC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=N1	REAL300017216332	0	38	-1.0	-48.17	325.72	2.63	-45.54
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300017216333	0	41	-1.0	-60.60	362.18	3.20	-57.40
CC(=O)NC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1F	REAL300017216334	0	39	-1.0	-55.01	338.13	4.02	-50.99
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)C=C21	REAL300017216335	0	46	-1.0	-59.79	369.69	6.66	-53.13
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017216336	0	35	-1.0	-51.52	301.89	3.64	-47.88
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216337	0	38	-1.0	-46.62	320.98	6.31	-40.31
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216338	0	42	-1.0	-58.47	361.58	2.34	-56.13
CC(=O)N1CCC2=CC=C(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2CC1	REAL300017216339	0	49	-1.0	-52.76	387.39	6.94	-45.82
COC(=O)C1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C(F)(F)F	REAL300017216340	0	41	-1.0	-50.73	361.62	6.48	-44.25
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216341	0	41	-1.0	-48.45	343.64	7.13	-41.32
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017216342	0	35	-1.0	-48.27	303.85	5.95	-42.32
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017216343	0	35	-1.0	-47.58	321.55	6.98	-40.60
COCCNC(=O)C1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216344	0	46	-1.0	-56.22	388.26	3.21	-53.01
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216345	0	45	-1.0	-52.45	374.47	6.37	-46.08
CCOC(=O)C1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1C	REAL300017216346	0	44	-1.0	-49.16	368.57	7.15	-42.01
CCOC(=O)CC1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216347	0	44	-1.0	-52.59	374.27	7.38	-45.21
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1OC	REAL300017216348	0	43	-1.0	-53.08	367.39	4.79	-48.29
CCOC(=O)C1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C(F)C=C1C	REAL300017216349	0	44	-1.0	-47.79	370.30	6.99	-40.80
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017216350	0	38	-1.0	-49.72	339.05	7.02	-42.70
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216351	0	41	-1.0	-51.62	354.39	6.48	-45.14
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017216352	0	42	-1.0	-49.83	349.63	8.44	-41.39
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017216353	0	46	-1.0	-52.80	395.84	2.81	-49.99
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=CC=CC=C1Br	REAL300017216354	0	35	-1.0	-51.43	317.08	6.30	-45.13
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CN1C	REAL300017216355	0	44	-1.0	-52.63	378.78	6.21	-46.42
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017216356	0	36	-1.0	-49.80	323.20	5.90	-43.90
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017216357	0	35	-1.0	-49.85	311.23	5.94	-43.91
CC1=NC(Cl)=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216358	0	34	-1.0	-47.71	295.48	4.07	-43.64
CC1=NC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C(Br)N1C	REAL300017216359	0	35	-1.0	-52.58	316.95	4.52	-48.06
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017216360	0	33	-1.0	-48.59	299.96	3.88	-44.71
COC(=O)C(C)(C)CS(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216361	0	40	-1.0	-49.32	325.63	4.93	-44.39
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216362	0	45	-1.0	-55.14	371.11	5.88	-49.26
COC(=O)C1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C(F)=C1	REAL300017216363	0	38	-1.0	-48.51	332.40	5.53	-42.98
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216364	0	43	-1.0	-53.31	369.48	4.41	-48.90
CC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C(=O)OC(C)C	REAL300017216365	0	47	-1.0	-49.86	390.02	7.81	-42.05
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017216366	0	44	-1.0	-55.07	380.40	4.22	-50.85
COC(=O)C1(CS(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)CCCC1	REAL300017216367	0	44	-1.0	-52.60	350.41	6.19	-46.41
COCC1=CC(Cl)=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216368	0	39	-1.0	-48.81	348.38	5.25	-43.56
CC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1C(F)(F)F	REAL300017216369	0	38	-1.0	-46.58	329.84	6.54	-40.04
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017216370	0	43	-1.0	-48.44	383.40	8.38	-40.06
COC(=O)CC1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216371	0	41	-1.0	-54.05	353.53	6.45	-47.60
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC12CCC(CC1)C2	REAL300017216372	0	42	-1.0	-48.33	325.91	6.40	-41.93
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CCC1=CC=CC=C1Br	REAL300017216373	0	38	-1.0	-51.16	337.96	6.95	-44.21
COC(=O)C1(CS(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)CCC1	REAL300017216374	0	41	-1.0	-55.27	335.95	5.46	-49.81
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017216375	0	32	-1.0	-46.87	309.40	5.18	-41.69
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216376	0	45	-1.0	-51.44	386.91	5.38	-46.06
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216377	0	48	-1.0	-51.99	408.50	6.29	-45.70
COC(=O)C1(CS(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)CCCCC1	REAL300017216378	0	47	-1.0	-51.78	358.46	7.11	-44.67
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216379	0	40	-1.0	-52.25	346.60	5.99	-46.26
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300017216380	0	34	-1.0	-55.60	301.00	3.84	-51.76
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CNC2=CC=CC=C12	REAL300017216381	0	36	-1.0	-52.92	304.95	4.79	-48.13
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1	REAL300017216382	0	45	-1.0	-52.88	376.93	8.83	-44.05
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017216383	0	35	-1.0	-50.35	332.01	6.74	-43.61
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017216384	0	35	-1.0	-52.50	322.74	6.34	-46.16
COC1=CC=C(Br)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1F	REAL300017216385	0	36	-1.0	-51.23	321.31	5.12	-46.11
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216386	0	42	-1.0	-51.69	351.38	7.33	-44.36
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CCC(C)(C)C1CC1	REAL300017216387	0	44	-1.0	-48.14	340.97	6.44	-41.70
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017216388	0	36	-1.0	-48.99	323.21	6.61	-42.38
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CCCC1=CC=CC=C1	REAL300017216389	0	41	-1.0	-50.32	342.11	7.33	-42.99
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017216390	0	34	-2.0	-90.39	317.86	5.53	-84.86
CC1=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C(C(N)=O)O1	REAL300017216391	0	36	-1.0	-52.90	313.04	0.42	-52.48
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1OC	REAL300017216392	0	45	-2.0	-102.73	381.06	6.14	-96.59
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216393	0	38	-2.0	-97.20	326.52	5.37	-91.83
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017216394	0	34	-2.0	-107.86	305.35	5.42	-102.44
CCCC1=CC=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216395	0	41	-1.0	-47.78	327.46	7.61	-40.17
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017216396	0	41	-1.0	-54.16	338.69	5.74	-48.42
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CSC=C1C(F)F	REAL300017216397	0	32	-1.0	-53.62	294.10	5.14	-48.48
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017216398	0	38	-1.0	-51.69	328.54	6.57	-45.12
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216399	0	48	-1.0	-51.60	391.28	7.82	-43.78
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017216400	0	37	-1.0	-53.47	306.15	5.18	-48.29
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)=CC=C21	REAL300017216401	0	52	-1.0	-56.02	402.07	7.41	-48.61
COC(=O)C1=CN(C)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216402	0	39	-1.0	-53.80	334.10	5.06	-48.74
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1	REAL300017216403	0	46	-1.0	-50.44	371.01	5.12	-45.32
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017216404	0	47	-1.0	-61.11	387.83	7.65	-53.46
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)C=C21	REAL300017216405	0	46	-1.0	-60.97	377.64	6.93	-54.04
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017216406	0	39	-1.0	-50.48	326.72	4.68	-45.80
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=NN1C1CCC1	REAL300017216407	0	39	-1.0	-47.71	323.90	4.87	-42.84
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017216408	0	42	-1.0	-47.42	337.09	5.67	-41.75
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017216409	0	36	-3.0	-168.66	334.03	6.12	-162.54
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216410	0	38	-2.0	-105.53	325.41	4.96	-100.57
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017216411	0	34	-3.0	-170.57	305.71	4.19	-166.38
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017216411	1	35	-2.0	-99.14	306.44	3.56	-95.58
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017216412	0	33	-2.0	-97.86	301.38	3.71	-94.15
CC1=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C(C(=O)[O-])=NN1	REAL300017216413	0	34	-2.0	-111.71	295.26	3.31	-108.40
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216414	0	37	-2.0	-103.32	316.71	6.05	-97.27
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017216415	0	31	-2.0	-94.85	299.31	4.35	-90.50
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017216416	0	38	-1.0	-49.04	343.60	5.92	-43.12
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017216417	0	38	-1.0	-51.78	327.94	2.22	-49.56
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(Br)C=CO1	REAL300017216418	0	29	-1.0	-48.44	280.89	3.60	-44.84
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN=C2CCCCN12	REAL300017216419	0	39	-1.0	-50.63	317.40	5.07	-45.56
COC1=C(F)C=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1F	REAL300017216420	0	36	-1.0	-47.58	322.64	4.54	-43.04
COC1=CC(F)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1F	REAL300017216421	0	36	-1.0	-47.58	313.39	4.31	-43.27
CCCCCOC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C(C)C	REAL300017216422	0	57	-1.0	-48.21	451.22	9.61	-38.60
COC1=CC(C(C)C)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C	REAL300017216423	0	48	-1.0	-49.09	381.42	7.23	-41.86
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216424	0	42	-1.0	-49.08	345.26	6.31	-42.77
CCOCCOC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C(C)C	REAL300017216425	0	55	-1.0	-50.80	442.21	7.46	-43.34
CC1=CSC(C)=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216426	0	35	-1.0	-46.27	293.84	5.50	-40.77
CC1CC2=CC=CC(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)=C2O1	REAL300017216427	0	40	-1.0	-52.21	330.94	5.65	-46.56
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN=C(C(C)(C)C)S1	REAL300017216428	0	40	-1.0	-48.09	345.45	4.66	-43.43
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1	REAL300017216429	0	40	-1.0	-53.52	345.27	7.22	-46.30
COC1=C(F)C=CC(F)=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216430	0	36	-1.0	-49.26	312.24	5.68	-43.58
CC1=C(Br)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C(C)S1	REAL300017216431	0	35	-1.0	-47.07	314.94	6.15	-40.92
CC1=CC(Cl)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C(Br)=C1	REAL300017216432	0	35	-1.0	-47.71	320.02	6.96	-40.75
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)C=C21	REAL300017216433	0	49	-1.0	-59.77	387.21	7.11	-52.66
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017216434	0	38	-1.0	-51.54	327.51	5.53	-46.01
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)C=C21	REAL300017216435	0	46	-1.0	-60.37	377.25	6.63	-53.74
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CSC=C1Cl	REAL300017216436	0	29	-1.0	-48.32	276.22	4.23	-44.09
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Br)=NN1C	REAL300017216437	0	32	-1.0	-47.08	295.33	2.99	-44.09
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017216438	0	34	-1.0	-46.75	310.82	4.20	-42.55
CC1=NN2C=CC=NC2=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216439	0	37	-1.0	-58.21	315.08	4.56	-53.65
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1	REAL300017216440	0	41	-1.0	-47.02	321.63	4.94	-42.08
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017216441	0	36	-1.0	-51.00	327.29	5.49	-45.51
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC2=NON=C2C=C1	REAL300017216442	0	33	-1.0	-47.85	292.01	3.79	-44.06
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017216443	0	35	-1.0	-49.30	315.89	6.44	-42.86
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017216444	0	36	-1.0	-50.60	327.59	5.45	-45.15
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017216445	0	35	-1.0	-57.92	321.47	4.72	-53.20
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(C2CC2)=NN1C	REAL300017216446	0	39	-1.0	-47.52	328.96	4.76	-42.76
CC1=CC(C)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C(C)=C1F	REAL300017216447	0	41	-1.0	-46.95	324.56	7.07	-39.88
COC1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1OC	REAL300017216448	0	40	-1.0	-51.14	326.17	4.86	-46.28
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017216449	0	41	-1.0	-55.40	345.15	2.21	-53.19
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(Br)C(C#N)=C1	REAL300017216450	0	33	-1.0	-49.33	317.29	5.89	-43.44
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=COC2=CC=CC=C12	REAL300017216451	0	35	-1.0	-49.99	302.56	5.21	-44.78
COC1=CC=C(F)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1OC	REAL300017216452	0	40	-1.0	-51.64	335.91	5.33	-46.31
COC(=O)C1=C(Br)OC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216453	0	35	-1.0	-48.03	335.20	4.40	-43.63
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN(C)N=C1C1CCCC1	REAL300017216454	0	45	-1.0	-51.09	358.16	5.65	-45.44
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(C#N)SC2=CC=CC=C21	REAL300017216455	0	36	-1.0	-49.73	326.16	6.89	-42.84
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1	REAL300017216456	0	38	-2.0	-100.01	348.83	6.13	-93.88
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN(C)N=C1C1CC1	REAL300017216457	0	39	-1.0	-51.15	326.74	4.68	-46.47
CN(C(=O)CC1=C(Cl)C=CC=C1Cl)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216458	0	34	-1.0	-47.70	307.84	8.80	-38.90
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017216459	0	36	-1.0	-50.88	316.38	4.57	-46.31
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017216460	0	36	-1.0	-53.20	326.74	5.37	-47.83
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017216461	0	35	-1.0	-51.39	306.12	4.21	-47.18
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C2N=NN(C)C2=CC=C1	REAL300017216462	0	37	-1.0	-59.82	317.28	3.52	-56.30
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017216463	0	32	-2.0	-90.41	311.59	4.64	-85.77
CC1=CC(C)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1Br	REAL300017216464	0	38	-1.0	-46.85	319.20	6.51	-40.34
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)N1CCCC(C)(C)C1	REAL300017216465	0	43	-1.0	-47.94	330.65	5.41	-42.53
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017216466	0	38	-1.0	-48.52	345.08	6.13	-42.39
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017216467	0	35	-1.0	-49.56	303.67	5.09	-44.47
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL300017216468	0	42	-1.0	-49.31	349.90	5.45	-43.86
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216469	0	50	-1.0	-48.74	383.25	8.55	-40.19
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017216470	0	38	-1.0	-48.08	346.67	6.90	-41.18
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(Cl)SC=C1	REAL300017216471	0	29	-1.0	-46.81	272.21	4.11	-42.70
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017216472	0	42	-1.0	-51.49	350.75	5.65	-45.84
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017216473	0	36	-1.0	-48.95	309.97	6.06	-42.89
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017216474	0	43	-1.0	-48.61	365.75	7.69	-40.92
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(C)(C)C(N)=O)C=C1	REAL300017216475	0	45	-1.0	-54.61	365.22	3.43	-51.18
COC1=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C2=NC=CC=C2C=C1	REAL300017216476	0	41	-1.0	-58.97	340.89	6.23	-52.74
CCCC1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216477	0	41	-1.0	-48.74	341.55	7.20	-41.54
COC(=O)C1=NN(C)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216478	0	38	-1.0	-50.65	332.03	3.31	-47.34
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(F)=CC=C1C#N	REAL300017216479	0	33	-1.0	-50.34	287.30	4.98	-45.36
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C2CCCC2=NN1C	REAL300017216480	0	39	-1.0	-49.41	321.08	4.57	-44.84
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017216481	0	36	-1.0	-47.65	333.24	6.34	-41.31
COC(=O)C1=CC2=CC=C(S(=O)(=O)N(C)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2C=C1	REAL300017216482	0	44	-1.0	-51.54	377.87	7.91	-43.63
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=NN1C(C)(C)C	REAL300017216483	0	41	-1.0	-47.41	320.30	4.68	-42.73
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN(C(C)(C)C)N=C1	REAL300017216484	0	41	-1.0	-50.67	341.55	4.73	-45.94
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CNN=C1C1CCC1	REAL300017216485	0	39	-1.0	-50.36	319.53	3.86	-46.50
CC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CN=C1C(F)(F)F	REAL300017216486	0	37	-1.0	-48.41	327.47	4.77	-43.64
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017216487	0	35	-1.0	-45.89	322.18	6.08	-39.81
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(CF)C=C1	REAL300017216488	0	35	-1.0	-50.05	304.77	5.81	-44.24
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017216489	0	32	-1.0	-49.42	300.72	5.42	-44.00
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017216490	0	32	-1.0	-46.82	307.17	5.14	-41.68
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)N1CCC(F)(F)CC1	REAL300017216491	0	37	-1.0	-48.17	307.12	4.31	-43.86
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017216492	0	35	-1.0	-46.60	328.93	6.43	-40.17
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017216493	0	35	-1.0	-55.46	299.20	6.36	-49.10
CCCC(=O)C1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216494	0	43	-1.0	-55.55	361.77	7.03	-48.52
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017216495	0	43	-1.0	-48.97	343.82	7.94	-41.03
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C	REAL300017216496	0	42	-1.0	-55.71	356.80	6.70	-49.01
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017216497	0	38	-1.0	-47.88	339.46	6.05	-41.83
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)N1CC2=CC=CC=C2C1	REAL300017216498	0	38	-1.0	-48.47	319.53	5.43	-43.04
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F	REAL300017216499	0	37	-1.0	-50.42	329.87	5.57	-44.85
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017216500	0	42	-1.0	-48.69	372.75	5.79	-42.90
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017216501	0	41	-1.0	-59.01	350.70	5.05	-53.96
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017216502	0	32	-1.0	-49.95	299.82	5.27	-44.68
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(C2CC2)=C1	REAL300017216503	0	39	-1.0	-48.86	326.38	7.10	-41.76
COC1=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=CS1	REAL300017216504	0	33	-1.0	-49.59	296.92	3.48	-46.11
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017216505	0	35	-1.0	-49.88	310.76	6.42	-43.46
COC(=O)C1=C(C)SC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216506	0	38	-1.0	-48.80	341.53	5.33	-43.47
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017216507	0	39	-1.0	-48.65	326.98	7.04	-41.61
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017216508	0	42	-1.0	-47.34	343.01	5.56	-41.78
CCC(C)N1N=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216509	0	41	-1.0	-47.30	338.19	4.87	-42.43
CNC(=O)NC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017216510	0	41	-1.0	-55.07	348.26	2.53	-52.54
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(S(C)(=O)=O)=CS1	REAL300017216511	0	35	-1.0	-53.70	330.69	1.50	-52.20
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)N(C)C1CCCCCC1	REAL300017216512	0	46	-1.0	-46.60	344.06	5.85	-40.75
COC1=CC(F)=C(F)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216513	0	36	-1.0	-48.21	312.59	4.97	-43.24
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN(C)N=C1C1CCOCC1	REAL300017216514	0	46	-1.0	-51.31	368.40	3.88	-47.43
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(C(C)(F)F)=C1	REAL300017216515	0	38	-1.0	-49.59	329.77	6.55	-43.04
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017216516	0	36	-1.0	-50.50	316.09	4.57	-45.93
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017216517	0	47	-1.0	-48.96	372.77	7.63	-41.33
COC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)S1	REAL300017216518	0	33	-1.0	-47.51	299.18	3.49	-44.02
CC1=CC(C)=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C2=NC=CC=C12	REAL300017216519	0	43	-1.0	-56.08	342.54	7.18	-48.90
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017216520	0	40	-1.0	-49.95	333.15	5.10	-44.85
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN(CCF)N=C1	REAL300017216521	0	35	-1.0	-51.16	309.80	3.70	-47.46
CCOCC1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216522	0	42	-1.0	-49.30	353.97	5.70	-43.60
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017216523	0	34	-2.0	-109.06	308.22	5.47	-103.59
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1	REAL300017216524	0	34	-2.0	-97.78	314.72	5.69	-92.09
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(C2=CC=CC=C2)=NN1C	REAL300017216525	0	42	-1.0	-49.57	356.64	6.12	-43.45
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017216526	0	45	-1.0	-49.91	362.96	5.96	-43.95
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017216527	0	43	-1.0	-48.97	367.13	7.92	-41.05
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC=C1CF	REAL300017216528	0	35	-1.0	-49.79	298.63	6.11	-43.68
CC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC(C)=C1Br	REAL300017216529	0	38	-1.0	-46.78	334.40	6.75	-40.03
CCN1N=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1Cl	REAL300017216530	0	35	-1.0	-47.68	312.45	3.73	-43.95
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017216531	0	36	-1.0	-49.68	327.31	6.70	-42.98
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1)=C2	REAL300017216532	0	38	-1.0	-49.24	362.25	6.22	-43.02
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017216533	0	32	-1.0	-46.27	306.26	5.91	-40.36
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017216534	0	34	-1.0	-49.90	312.71	4.06	-45.84
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017216535	0	37	-1.0	-55.19	329.63	6.01	-49.18
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017216536	0	37	-1.0	-55.01	324.66	5.66	-49.35
CC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C2=CC=CC=C12	REAL300017216537	0	41	-1.0	-51.52	329.13	7.54	-43.98
COC1=CC=C(Br)C(F)=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216538	0	36	-1.0	-52.14	327.86	6.00	-46.14
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017216539	0	39	-1.0	-51.25	334.47	5.38	-45.87
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)C(=O)N2C	REAL300017216540	0	46	-1.0	-50.86	380.89	6.49	-44.37
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017216541	0	32	-1.0	-48.31	299.13	5.45	-42.86
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)O1	REAL300017216542	0	38	-1.0	-58.94	339.65	1.17	-57.77
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN(C)N=C1C1=CC=CC=C1	REAL300017216543	0	42	-1.0	-51.06	342.93	6.04	-45.02
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017216544	0	38	-1.0	-52.31	347.78	2.42	-49.89
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C=CC1=CC=C(F)C=C1	REAL300017216545	0	36	-1.0	-49.40	314.85	6.27	-43.13
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017216546	0	36	-1.0	-47.89	330.24	6.80	-41.09
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017216547	0	36	-1.0	-48.91	329.74	6.83	-42.08
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017216548	0	36	-1.0	-48.45	320.98	6.31	-42.14
COC(=O)C1CCCCN1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216549	0	43	-1.0	-52.50	331.22	5.43	-47.07
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C	REAL300017216550	0	54	-1.0	-48.57	406.80	9.17	-39.40
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1	REAL300017216551	0	35	-1.0	-53.63	322.59	5.80	-47.83
COC1=CC=C(C=C(C)S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017216552	0	43	-1.0	-48.61	353.48	6.17	-42.44
COC(=O)C=CC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017216553	0	42	-1.0	-51.71	363.80	6.89	-44.82
CCOC(=O)C1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=NN1	REAL300017216554	0	38	-1.0	-49.94	336.99	2.82	-47.12
CCOC(=O)C1=N[N-]C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216554	1	37	-2.0	-93.49	333.44	2.68	-90.81
CCOC(=O)C1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=N[N-]1	REAL300017216554	1	37	-2.0	-93.47	333.54	2.68	-90.79
COC1=CSC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1OC	REAL300017216555	0	37	-1.0	-49.10	325.61	3.77	-45.33
CN(C(=O)N1C[C@H]2CC[C@@](C)(C1)C2(C)C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216556	0	49	-1.0	-47.70	338.40	9.14	-38.56
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL300017216557	0	44	-1.0	-47.66	337.61	5.45	-42.21
CN(CCC1=CC=CC=C1)S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216558	0	43	-1.0	-49.09	356.63	6.81	-42.28
CN(C(=O)N(C1=CC=CC=C1)C1=CC=CC=C1)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216559	0	43	-1.0	-48.82	333.92	10.74	-38.08
CN(C(=O)N1CCC(CC2=CC=CC=C2)CC1)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216560	0	49	-1.0	-47.37	364.37	10.52	-36.85
CN(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216561	0	50	-1.0	-49.11	371.36	7.17	-41.94
CN(C(=O)N(C)C1CCS(=O)(=O)C1)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216562	0	39	-1.0	-54.77	305.91	3.23	-51.54
CN(C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216563	0	51	-1.0	-51.97	382.87	7.93	-44.04
COC(=O)C1CN(C(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)CCO1	REAL300017216564	0	40	-1.0	-50.18	315.87	5.56	-44.62
COC1=C(Br)C=CC(F)=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216565	0	36	-1.0	-48.31	326.03	6.17	-42.14
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017216566	0	36	-1.0	-52.06	328.22	5.96	-46.10
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017216567	0	36	-1.0	-50.47	321.23	4.68	-45.79
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL300017216568	0	38	-1.0	-49.98	316.95	4.82	-45.16
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2C(=C1)C=CN2C	REAL300017216569	0	39	-1.0	-52.40	330.83	6.77	-45.63
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017216570	0	35	-1.0	-52.84	308.29	6.27	-46.57
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017216571	0	41	-1.0	-49.25	354.33	5.52	-43.73
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017216572	0	29	-1.0	-45.37	301.64	5.12	-40.25
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL300017216573	0	32	-1.0	-47.45	288.80	2.74	-44.71
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216574	0	45	-1.0	-51.52	367.56	7.41	-44.11
CC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC2=C1N(C)C(=O)C2(C)C	REAL300017216575	0	49	-1.0	-50.34	395.39	6.93	-43.41
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017216576	0	35	-1.0	-49.06	333.49	6.42	-42.64
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017216577	0	37	-1.0	-50.79	328.16	5.65	-45.14
COC(=O)[C@@H]1CCCN1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216578	0	40	-1.0	-53.08	329.07	4.82	-48.26
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017216579	0	43	-1.0	-50.46	365.43	7.85	-42.61
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC=C1C(C)(F)F	REAL300017216580	0	38	-1.0	-54.16	317.42	6.91	-47.25
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017216581	0	37	-1.0	-51.62	331.92	3.59	-48.03
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017216582	0	33	-1.0	-51.04	314.31	3.97	-47.07
COCN1N=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216583	0	36	-1.0	-49.40	307.66	1.37	-48.03
CC1=CC(Cl)=NC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216584	0	34	-1.0	-46.59	296.89	4.10	-42.49
C=C(C)COC1=CC=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216585	0	43	-1.0	-50.66	359.88	6.65	-44.01
CCN1C=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C(C2CC2)=N1	REAL300017216586	0	42	-1.0	-51.02	346.68	5.55	-45.47
CC1=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C2=NSN=C2C=C1	REAL300017216587	0	36	-1.0	-53.75	310.29	4.14	-49.61
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017216588	0	38	-1.0	-48.07	339.37	7.78	-40.29
CC(=O)OC1CCN(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C1	REAL300017216589	0	40	-1.0	-49.86	336.68	4.14	-45.72
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017216590	0	42	-1.0	-47.73	366.34	8.96	-38.77
CCC1=CC(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1Br	REAL300017216591	0	38	-1.0	-46.60	336.09	6.88	-39.72
CC1=NN(C2CCCC2)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216592	0	45	-1.0	-47.56	361.59	6.14	-41.42
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(Cl)=CS1	REAL300017216593	0	29	-1.0	-45.98	285.59	4.52	-41.46
COCCC1=CC=C(OC)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216594	0	46	-1.0	-50.91	376.95	5.36	-45.55
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017216595	0	38	-1.0	-50.25	328.83	7.46	-42.79
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C2COCCC2=NN1C	REAL300017216596	0	40	-1.0	-49.11	323.59	2.55	-46.56
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC=C1C1CC1	REAL300017216597	0	39	-1.0	-48.94	309.57	6.71	-42.23
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)N1CCC(C)(C)CC1	REAL300017216598	0	43	-1.0	-46.62	329.56	5.08	-41.54
CC(=O)OCC1CCN(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300017216599	0	46	-1.0	-52.52	372.36	5.76	-46.76
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216600	0	46	-1.0	-58.11	388.42	5.42	-52.69
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017216601	0	42	-1.0	-51.23	333.87	2.26	-48.97
COC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C(C)=N1	REAL300017216602	0	38	-1.0	-48.36	310.77	2.12	-46.24
COC1=NC=C(C)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216603	0	38	-1.0	-50.76	319.19	2.88	-47.88
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017216604	0	47	-1.0	-49.99	378.89	5.36	-44.63
COC1=NC=C(Cl)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216605	0	35	-1.0	-47.25	312.42	2.66	-44.59
COC1=NC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C	REAL300017216606	0	38	-1.0	-48.80	324.47	2.41	-46.39
CC(C)CN1C=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=N1	REAL300017216607	0	41	-1.0	-51.24	344.51	5.10	-46.14
CC1=NN(C(C)C)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216608	0	41	-1.0	-50.40	333.63	4.54	-45.86
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017216609	0	31	-1.0	-49.61	303.10	3.03	-46.58
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(C#N)C=CS1	REAL300017216610	0	30	-1.0	-50.93	285.32	4.33	-46.60
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017216611	0	36	-1.0	-48.27	339.65	7.12	-41.15
CC(C)N1N=CC=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216612	0	38	-1.0	-48.30	319.45	4.24	-44.06
COC(=O)C1=NC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1C	REAL300017216613	0	40	-1.0	-49.25	343.48	4.38	-44.87
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL300017216614	0	35	-1.0	-56.31	316.84	7.10	-49.21
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=NN1CC1CC1	REAL300017216615	0	39	-1.0	-47.70	320.43	5.10	-42.60
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017216616	0	39	-1.0	-49.32	332.31	6.27	-43.05
COC1=NOC(CS(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216617	0	35	-1.0	-53.73	308.95	1.30	-52.43
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)N1CCC2=CC=CN=C21	REAL300017216618	0	37	-1.0	-54.11	311.67	5.40	-48.71
CC1=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=NN1C(C)C	REAL300017216619	0	41	-1.0	-50.51	334.33	4.69	-45.82
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017216620	0	39	-1.0	-51.59	338.21	7.25	-44.34
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CN=CC(C(F)F)=C1	REAL300017216621	0	34	-1.0	-49.04	304.46	4.03	-45.01
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300017216622	0	46	-1.0	-48.67	385.61	8.56	-40.11
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017216623	0	39	-1.0	-51.50	336.90	7.22	-44.28
CN(C(=O)N1CCC(C(F)(F)F)CC1)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216624	0	39	-1.0	-47.81	305.82	7.20	-40.61
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CNC2=CC(Cl)=CC=C21	REAL300017216625	0	36	-1.0	-50.96	322.07	5.28	-45.68
CN(C(=O)N1CC=C(Br)CC1)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216626	0	34	-1.0	-46.07	279.21	6.97	-39.10
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017216627	0	35	-1.0	-49.64	309.94	5.81	-43.83
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)N(C)C1CCS(=O)(=O)C1	REAL300017216628	0	40	-1.0	-54.78	332.68	0.73	-54.05
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)N1CC2CCC(C1)O2	REAL300017216629	0	39	-1.0	-47.37	307.16	3.13	-44.24
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)N1CCC(C#N)CC1	REAL300017216630	0	38	-1.0	-51.03	315.33	4.49	-46.54
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017216631	0	41	-2.0	-97.82	349.72	7.44	-90.38
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017216632	0	39	-1.0	-48.20	329.73	7.49	-40.71
CC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C(Cl)=C1Cl	REAL300017216633	0	35	-1.0	-49.01	311.98	6.09	-42.92
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017216634	0	36	-1.0	-47.38	323.71	4.73	-42.65
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017216635	0	39	-1.0	-50.15	345.04	6.06	-44.09
COC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C(C(F)F)=C1	REAL300017216636	0	39	-1.0	-50.18	329.74	5.57	-44.61
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)N(C)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216637	0	38	-1.0	-47.04	334.76	3.13	-43.91
CC1=CC=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C2=NC=CC=C12	REAL300017216638	0	40	-1.0	-55.18	330.42	6.46	-48.72
CN(C(=O)N1CC(OCC2=CC=CC=C2)C1)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216639	0	44	-1.0	-49.50	353.44	7.98	-41.52
CN(C(=O)N1CC(NC(=O)OC(C)(C)C)C1)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300017216640	0	47	-1.0	-51.43	364.36	4.81	-46.62
CC(=O)OCC1CCN(C(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300017216641	0	45	-1.0	-52.04	344.35	7.87	-44.17
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)N1CC=C(Br)CC1	REAL300017216642	0	35	-1.0	-47.75	308.21	4.71	-43.04
CCC1=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C(C(=O)[O-])O1	REAL300017216643	0	37	-2.0	-99.71	323.00	5.22	-94.49
CC1=CC=C(OC(C)C)C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300017216644	0	45	-1.0	-50.33	360.25	6.91	-43.42
CC1=C(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)C=C(Cl)S1	REAL300017216645	0	32	-1.0	-46.44	294.09	5.03	-41.41
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21	REAL300017216646	0	39	-1.0	-51.93	343.91	5.78	-46.15
CN([C@H]1C[C@@H](C(=O)[O-])C1)S(=O)(=O)C1=C2CCCCN2N=C1	REAL300017216647	0	39	-1.0	-49.74	316.01	4.20	-45.54
CCN1C=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1C(=O)[O-]	REAL300017216648	0	41	-2.0	-116.34	342.85	6.17	-110.17
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216649	0	46	-2.0	-117.52	362.16	7.86	-109.66
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCCC2	REAL300017216650	0	47	-2.0	-119.06	358.37	8.03	-111.03
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCC2	REAL300017216651	0	44	-2.0	-97.15	346.27	7.46	-89.69
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC(Cl)=C1	REAL300017216652	0	35	-1.0	-45.58	308.80	5.94	-39.64
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Cl	REAL300017216653	0	37	-2.0	-105.21	320.54	6.21	-99.00
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C(C(=O)[O-])=C1	REAL300017216654	0	37	-2.0	-95.33	326.65	6.32	-89.01
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300017216655	0	37	-2.0	-97.74	314.14	5.91	-91.83
CC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1C(=O)[O-]	REAL300017216656	0	40	-2.0	-97.53	330.16	6.45	-91.08
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300017216657	0	37	-2.0	-100.36	314.11	5.93	-94.43
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1C	REAL300017216658	0	43	-2.0	-115.71	338.33	6.87	-108.84
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(CC(=O)[O-])S1	REAL300017216659	0	37	-2.0	-101.31	328.71	5.87	-95.44
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216660	0	40	-2.0	-95.84	317.59	6.17	-89.67
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CS1	REAL300017216661	0	34	-2.0	-105.98	307.56	4.99	-100.99
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216662	0	43	-2.0	-116.73	340.07	7.52	-109.21
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CN(C)C(C(=O)[O-])=C1	REAL300017216663	0	38	-2.0	-114.67	320.76	5.28	-109.39
CC1=C(C(=O)[O-])SC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1	REAL300017216664	0	37	-2.0	-104.87	323.24	5.60	-99.27
CC1=C(C(=O)[O-])C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C(C)O1	REAL300017216665	0	40	-2.0	-100.16	324.72	6.24	-93.92
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1Cl	REAL300017216666	0	37	-2.0	-104.45	325.13	6.22	-98.23
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216667	0	40	-2.0	-115.67	312.24	6.05	-109.62
CCC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1C(=O)[O-]	REAL300017216668	0	43	-2.0	-97.54	348.39	7.09	-90.45
CC1=CC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=CC=C1C(=O)[O-]	REAL300017216669	0	40	-2.0	-98.93	330.13	6.46	-92.47
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C(C(F)(F)F)=C1	REAL300017216670	0	40	-2.0	-96.56	344.23	6.73	-89.83
C[C@H]1[C@@H](C(=O)[O-])CCCN1C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21	REAL300017216671	0	49	-1.0	-51.18	384.81	12.49	-38.69
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(S(N)(=O)=O)C=C1	REAL300017216672	0	40	-1.0	-54.39	339.92	0.31	-54.08
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC=C1C#N	REAL300017216673	0	39	-1.0	-62.01	327.41	6.33	-55.68
CC1=CC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=CC([N+](=O)[O-])=C1C	REAL300017216674	0	43	-1.0	-56.47	346.69	7.07	-49.40
CC1=CC([N+](=O)[O-])=CC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1C	REAL300017216675	0	43	-1.0	-56.21	338.21	6.99	-49.22
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL300017216676	0	41	-1.0	-52.69	330.14	4.50	-48.19
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C=CC1=CC=CC=C1	REAL300017216677	0	39	-1.0	-50.51	317.55	6.56	-43.95
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CN(C)C(=O)N(C)C1=O	REAL300017216678	0	41	-1.0	-49.17	331.03	4.32	-44.85
CC1=NN(C)C(C)=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216679	0	41	-1.0	-52.72	322.15	4.46	-48.26
CC1=NNC(C)=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216680	0	38	-1.0	-50.87	298.97	3.09	-47.78
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL300017216681	0	38	-1.0	-55.46	317.36	2.86	-52.60
COC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1	REAL300017216682	0	39	-1.0	-48.50	315.14	4.65	-43.85
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL300017216683	0	37	-1.0	-57.54	298.74	6.92	-50.62
CCOC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1	REAL300017216684	0	42	-1.0	-49.55	337.02	5.58	-43.97
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C=C1F	REAL300017216685	0	35	-1.0	-50.71	292.96	5.32	-45.39
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C=C1	REAL300017216686	0	35	-1.0	-46.99	292.06	5.42	-41.57
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(F)=C1	REAL300017216687	0	35	-1.0	-46.22	292.06	5.42	-40.80
CC1=CC(C)=C(C)C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1C	REAL300017216688	0	47	-1.0	-50.05	341.36	7.76	-42.29
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C(C)=C1	REAL300017216689	0	44	-1.0	-49.36	329.79	7.44	-41.92
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216690	0	50	-1.0	-47.05	365.63	7.97	-39.08
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C(Cl)=C1	REAL300017216691	0	35	-1.0	-48.12	317.58	6.32	-41.80
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL300017216692	0	35	-1.0	-49.52	298.37	5.47	-44.05
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL300017216693	0	35	-1.0	-48.32	308.88	6.16	-42.16
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL300017216694	0	38	-1.0	-45.94	325.07	6.38	-39.56
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL300017216695	0	38	-1.0	-55.91	310.85	6.70	-49.21
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1F	REAL300017216696	0	35	-1.0	-53.87	286.56	5.26	-48.61
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300017216697	0	38	-1.0	-44.23	337.55	6.78	-37.45
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(Cl)=C1	REAL300017216698	0	35	-1.0	-46.21	302.39	5.87	-40.34
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(F)(F)F)=CC=C1Cl	REAL300017216699	0	38	-1.0	-48.98	331.02	6.64	-42.34
CC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1	REAL300017216700	0	40	-1.0	-54.37	326.92	5.78	-48.59
CC1=CC=C(C)C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1	REAL300017216701	0	41	-1.0	-47.64	310.83	6.32	-41.32
CC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1C	REAL300017216702	0	41	-1.0	-49.44	324.07	6.56	-42.88
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(OC(F)(F)F)=C1F	REAL300017216703	0	39	-1.0	-55.18	332.28	5.04	-50.14
CCOC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1	REAL300017216704	0	44	-1.0	-52.05	379.04	7.44	-44.61
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C(F)=C1	REAL300017216705	0	36	-1.0	-50.76	312.37	5.80	-44.96
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CCC1CCOCC1	REAL300017216706	0	45	-1.0	-49.99	342.83	4.64	-45.35
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)S1	REAL300017216707	0	38	-1.0	-49.12	312.90	5.91	-43.21
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2C(=O)CCCC2=C1	REAL300017216708	0	44	-1.0	-48.82	350.49	6.96	-41.86
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C2=NON=C21	REAL300017216709	0	36	-1.0	-47.46	318.53	4.67	-42.79
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(C(F)F)C=C1	REAL300017216710	0	41	-1.0	-54.41	343.57	7.05	-47.36
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CN(C)N=C1C(F)(F)F	REAL300017216711	0	38	-1.0	-49.67	313.52	3.80	-45.87
CC1=CC=CC(C)=C1CS(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216712	0	44	-1.0	-49.55	339.55	7.32	-42.23
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=C(F)C=C1[N+](=O)[O-]	REAL300017216713	0	37	-1.0	-48.01	321.39	7.49	-40.52
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C(F)C=C1C	REAL300017216714	0	44	-1.0	-50.05	357.18	6.43	-43.62
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=CS1	REAL300017216715	0	32	-1.0	-52.82	280.25	4.38	-48.44
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CCC1CCOC1	REAL300017216716	0	42	-1.0	-49.33	324.96	3.87	-45.46
CC1=CC2=CC(S(=O)(=O)N3CCC[C@H](C(=O)[O-])[C@@H]3C)=CC=C2N=C1Cl	REAL300017216717	0	43	-1.0	-52.39	362.80	6.78	-45.61
COC(CS(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C)C1=CC=CC=C1	REAL300017216718	0	45	-1.0	-51.91	361.69	6.04	-45.87
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CC1CCCCC1(F)F	REAL300017216719	0	44	-1.0	-50.75	337.89	6.60	-44.15
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CCOCC1=CC=CC=C1	REAL300017216720	0	45	-1.0	-49.79	364.95	6.14	-43.65
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=C(Cl)C=CN=C12	REAL300017216721	0	40	-1.0	-51.65	334.28	6.85	-44.80
CCOC(=O)C1=CC=C(CS(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1	REAL300017216722	0	47	-1.0	-55.00	386.08	7.71	-47.29
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CC1CC(F)(F)C1	REAL300017216723	0	38	-1.0	-49.79	310.99	5.32	-44.47
COC1=CC(C(F)(F)F)=CC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1	REAL300017216724	0	42	-1.0	-50.19	353.86	5.69	-44.50
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C2CC2)C=C1	REAL300017216725	0	42	-1.0	-48.96	334.87	7.46	-41.50
COC1=CC=C2C=C(S(=O)(=O)N3CCC[C@H](C(=O)[O-])[C@@H]3C)CCC2=C1	REAL300017216726	0	47	-1.0	-49.54	369.58	7.07	-42.47
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL300017216727	0	43	-1.0	-49.97	346.21	6.31	-43.66
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C(Cl)=C1	REAL300017216728	0	35	-1.0	-48.53	308.25	5.92	-42.61
CC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1	REAL300017216729	0	40	-1.0	-52.05	328.43	5.85	-46.20
CC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C(C)=C1	REAL300017216730	0	41	-1.0	-51.82	313.63	6.41	-45.41
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(Cl)=C1Cl	REAL300017216731	0	35	-1.0	-48.30	306.34	6.05	-42.25
COC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1[N+](=O)[O-]	REAL300017216732	0	41	-1.0	-59.13	341.19	6.09	-53.04
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(C)(C)C)C=C1	REAL300017216733	0	47	-1.0	-48.63	361.87	7.68	-40.95
CC(C)C1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1	REAL300017216734	0	44	-1.0	-48.78	345.89	7.27	-41.51
CCC(C)C1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1	REAL300017216735	0	47	-1.0	-48.70	364.34	7.94	-40.76
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(S(=O)(=O)N(C)C)C=C1	REAL300017216736	0	46	-1.0	-53.12	381.23	3.36	-49.76
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=CC=C1Cl	REAL300017216737	0	35	-1.0	-51.80	306.50	6.62	-45.18
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)S1	REAL300017216738	0	32	-1.0	-48.00	295.26	5.01	-42.99
CCCC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1	REAL300017216739	0	44	-1.0	-48.61	350.06	7.58	-41.03
COC1=CC=CC=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216740	0	39	-1.0	-50.20	308.09	5.20	-45.00
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)C=C1Cl	REAL300017216741	0	35	-1.0	-45.94	313.45	6.25	-39.69
COC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1Br	REAL300017216742	0	39	-1.0	-51.58	335.57	5.33	-46.25
COC1=CC=C(NC(C)=O)C=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216743	0	46	-1.0	-58.54	364.56	4.09	-54.45
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C(F)=C1F	REAL300017216744	0	35	-1.0	-54.46	299.01	5.37	-49.09
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC(Cl)=C1	REAL300017216745	0	35	-1.0	-45.71	319.12	6.40	-39.31
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1Cl	REAL300017216746	0	35	-1.0	-47.46	289.10	5.52	-41.94
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(Br)=C1	REAL300017216747	0	35	-1.0	-46.06	306.95	5.98	-40.08
COC(=O)C1=CC=C(C(=O)OC)C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1	REAL300017216748	0	47	-1.0	-59.20	379.92	7.56	-51.64
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=CC=C1F	REAL300017216749	0	35	-1.0	-55.05	294.17	5.66	-49.39
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)N=C1	REAL300017216750	0	34	-1.0	-45.48	297.51	4.01	-41.47
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C#N)=C1	REAL300017216751	0	36	-1.0	-47.48	306.51	5.74	-41.74
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C=C1	REAL300017216752	0	36	-1.0	-48.24	306.48	5.76	-42.48
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL300017216753	0	35	-1.0	-50.57	303.29	5.77	-44.80
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C=C1C(F)(F)F	REAL300017216754	0	38	-1.0	-51.89	327.23	7.22	-44.67
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1C#N	REAL300017216755	0	36	-1.0	-59.98	290.37	5.18	-54.80
CC1=CC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=CC=C1Br	REAL300017216756	0	38	-1.0	-46.95	325.15	6.54	-40.41
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1Br	REAL300017216757	0	35	-1.0	-47.34	291.36	5.58	-41.76
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1	REAL300017216758	0	39	-1.0	-47.59	331.64	5.15	-42.44
CC1=C(C)C(C)=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C(C)=C1C	REAL300017216759	0	50	-1.0	-49.25	352.25	8.16	-41.09
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OCCCOC2=C1	REAL300017216760	0	44	-1.0	-49.30	348.47	5.29	-44.01
CC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1[N+](=O)[O-]	REAL300017216761	0	40	-1.0	-46.31	329.88	6.54	-39.77
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)S1	REAL300017216762	0	32	-1.0	-48.07	299.89	5.12	-42.95
COC1=CC=C(Br)C=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216763	0	39	-1.0	-46.83	329.39	5.83	-41.00
CC1=CC(C(C)(C)C)=CC(C)=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216764	0	53	-1.0	-47.79	381.92	8.99	-38.80
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C2CCCCC2)C=C1	REAL300017216765	0	51	-1.0	-48.56	387.52	9.15	-39.41
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	REAL300017216766	0	38	-1.0	-46.79	324.41	6.36	-40.43
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL300017216767	0	45	-1.0	-49.12	348.32	7.85	-41.27
COC1=CC=C(OC)C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1	REAL300017216768	0	43	-1.0	-49.83	337.54	4.49	-45.34
COC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1OC	REAL300017216769	0	43	-1.0	-51.61	344.39	4.55	-47.06
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2CCCC2=C1	REAL300017216770	0	42	-1.0	-50.27	331.13	7.26	-43.01
CC1=NOC(C)=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216771	0	37	-1.0	-49.47	299.36	4.33	-45.14
COC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C(OC)=C1	REAL300017216772	0	43	-1.0	-50.46	337.54	4.49	-45.97
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL300017216773	0	43	-1.0	-49.62	340.11	7.77	-41.85
CC1=CC(Cl)=C(C)C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1Cl	REAL300017216774	0	41	-1.0	-49.30	336.70	7.52	-41.78
CCC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1	REAL300017216775	0	41	-1.0	-48.83	328.57	6.80	-42.03
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC=C1F	REAL300017216776	0	35	-1.0	-49.38	292.94	5.32	-44.06
COC1=CC=C(C)C=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216777	0	42	-1.0	-49.90	329.50	5.86	-44.04
CC1=CC=C(Br)C=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216778	0	38	-1.0	-44.61	310.44	6.23	-38.38
COC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1NC(C)=O	REAL300017216779	0	46	-1.0	-61.26	370.58	3.65	-57.61
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL300017216780	0	43	-1.0	-50.04	345.48	4.53	-45.51
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL300017216781	0	39	-1.0	-54.27	321.39	2.20	-52.07
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)CC2=C1	REAL300017216782	0	40	-1.0	-50.25	327.69	3.81	-46.44
CCOC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1OCC	REAL300017216783	0	49	-1.0	-49.09	388.11	6.41	-42.68
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C=C1	REAL300017216784	0	35	-1.0	-46.80	302.39	5.87	-40.93
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)C=C1	REAL300017216785	0	35	-1.0	-46.72	306.95	5.98	-40.74
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL300017216786	0	37	-1.0	-47.57	313.89	6.02	-41.55
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL300017216787	0	41	-1.0	-51.92	331.59	7.67	-44.25
CC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1	REAL300017216788	0	42	-1.0	-52.40	341.76	4.25	-48.15
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL300017216789	0	37	-1.0	-46.37	313.89	6.04	-40.33
CC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216790	0	40	-1.0	-44.51	317.40	6.27	-38.24
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC(F)=CC=C2O1	REAL300017216791	0	38	-1.0	-48.34	321.82	5.85	-42.49
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C2=CC=CC=C2S1	REAL300017216792	0	38	-1.0	-51.49	336.95	7.45	-44.04
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(Br)C(F)=C1	REAL300017216793	0	38	-1.0	-50.71	336.47	6.75	-43.96
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC(S(C)(=O)=O)=C1	REAL300017216794	0	44	-1.0	-61.49	370.16	3.61	-57.88
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C(Cl)C(Br)=C1	REAL300017216795	0	34	-1.0	-45.73	316.97	4.55	-41.18
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=C2OC=CC2=CC=C1	REAL300017216796	0	38	-1.0	-53.91	311.64	5.67	-48.24
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CCC1CCCC1	REAL300017216797	0	44	-1.0	-48.52	335.23	6.46	-42.06
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CCC1CCCCC1	REAL300017216798	0	47	-1.0	-48.33	351.71	7.05	-41.28
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CNN=C1Cl	REAL300017216799	0	32	-1.0	-49.06	280.55	2.06	-47.00
CC1=CC2=CC=C(S(=O)(=O)N3CCC[C@H](C(=O)[O-])[C@@H]3C)C=C2C=C1	REAL300017216800	0	44	-1.0	-50.94	353.62	8.32	-42.62
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=CS1	REAL300017216801	0	32	-1.0	-51.31	289.94	4.79	-46.52
COC(=O)C1=CC(Cl)=C(C)C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1	REAL300017216802	0	44	-1.0	-53.33	361.02	6.83	-46.50
CC1=CSC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1	REAL300017216803	0	35	-1.0	-49.32	299.21	5.05	-44.27
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC(=O)NC2CC2)C=C1	REAL300017216804	0	50	-1.0	-59.38	407.29	5.91	-53.47
CC(C)C(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1	REAL300017216805	0	48	-1.0	-51.46	381.65	5.70	-45.76
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL300017216806	0	38	-1.0	-54.86	328.37	6.60	-48.26
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C2=CC=CC=C2C=C1	REAL300017216807	0	41	-1.0	-55.90	331.19	7.48	-48.42
CCC1=CC(CC)=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C(CC)=C1	REAL300017216808	0	53	-1.0	-46.78	377.26	9.41	-37.37
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2CCOC2=C1	REAL300017216809	0	40	-1.0	-50.97	321.63	5.25	-45.72
CC1=CC([N+](=O)[O-])=C(C)C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1	REAL300017216810	0	43	-1.0	-48.29	337.01	6.95	-41.34
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL300017216811	0	42	-1.0	-50.19	341.67	5.12	-45.07
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2SC(Cl)=NC2=C1	REAL300017216812	0	37	-1.0	-53.41	333.78	5.29	-48.12
COC1=CC(OC)=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1Cl	REAL300017216813	0	43	-1.0	-47.24	353.55	5.07	-42.17
COC1=CC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=CC=C1Cl	REAL300017216814	0	39	-1.0	-47.19	331.19	5.20	-41.99
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(C=C1F)NC(=O)O2	REAL300017216815	0	38	-1.0	-49.74	318.25	2.76	-46.98
COC(=O)CC1=CC(OC)=CC=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216816	0	48	-1.0	-54.90	377.05	6.37	-48.53
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=C1OC(F)(F)O2	REAL300017216817	0	38	-1.0	-57.75	323.15	4.41	-53.34
CC1=CC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C(F)C=C1Br	REAL300017216818	0	38	-1.0	-50.53	326.10	6.45	-44.08
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1[N+](=O)[O-]	REAL300017216819	0	40	-1.0	-50.63	337.73	7.95	-42.68
CC1=CC=CC(Cl)=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216820	0	38	-1.0	-53.02	303.52	6.49	-46.53
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL300017216821	0	42	-1.0	-53.40	336.34	7.54	-45.86
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CCOCC1CCCC1	REAL300017216822	0	48	-1.0	-50.68	370.52	5.87	-44.81
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC=C1OC(F)F	REAL300017216823	0	39	-1.0	-43.76	324.36	5.54	-38.22
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=C1OCC2	REAL300017216824	0	40	-1.0	-53.10	317.98	5.23	-47.87
COC(=O)CC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1F	REAL300017216825	0	44	-1.0	-56.37	368.04	6.83	-49.54
CC1=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C2=CC=CC(C)=C2S1	REAL300017216826	0	44	-1.0	-51.75	352.53	8.24	-43.51
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1OC(F)F	REAL300017216827	0	39	-1.0	-43.89	334.74	5.99	-37.90
CC1=CC(F)=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C(F)=C1	REAL300017216828	0	38	-1.0	-51.75	315.52	6.32	-45.43
COC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1C1=CC=CC=C1	REAL300017216829	0	49	-1.0	-53.23	394.48	8.44	-44.79
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CCOCC1CC1	REAL300017216830	0	42	-1.0	-48.41	336.72	4.67	-43.74
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(C#N)C=C1	REAL300017216831	0	39	-1.0	-54.81	330.26	6.51	-48.30
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL300017216832	0	45	-1.0	-49.27	356.44	5.22	-44.05
COC1=CC=CC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1	REAL300017216833	0	39	-1.0	-48.76	315.15	4.65	-44.11
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL300017216834	0	38	-1.0	-48.74	326.19	6.60	-42.14
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1F	REAL300017216835	0	35	-1.0	-49.40	303.28	5.77	-43.63
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C(=O)NC2CC2)=C1	REAL300017216836	0	46	-1.0	-52.22	373.73	5.32	-46.90
COC1=CC=C(F)C=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216837	0	39	-1.0	-47.07	314.49	5.26	-41.81
CCC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1[N+](=O)[O-]	REAL300017216838	0	43	-1.0	-46.16	348.10	7.18	-38.98
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL300017216839	0	40	-1.0	-52.81	315.57	5.89	-46.92
CC(=O)NC1=NC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)S1	REAL300017216840	0	38	-1.0	-53.74	330.62	2.85	-50.89
CC(=O)[N-]C1=NC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)S1	REAL300017216840	1	37	-2.0	-97.36	327.33	1.72	-95.64
COC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=N1	REAL300017216841	0	38	-1.0	-47.23	312.83	2.06	-45.17
CC1=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C(C(=O)[O-])S1	REAL300017216842	0	37	-2.0	-111.48	316.98	5.53	-105.95
CC1C(=O)NC2=CC=C(S(=O)(=O)N3CCC[C@H](C(=O)[O-])[C@@H]3C)C=C21	REAL300017216843	0	43	-1.0	-52.10	348.61	4.43	-47.67
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OCC(=O)NC2=C1	REAL300017216844	0	41	-1.0	-48.91	336.40	2.58	-46.33
CC(C)CCC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1	REAL300017216845	0	50	-1.0	-48.58	389.12	8.86	-39.72
CC(=O)N1CCC2=CC(S(=O)(=O)N3CCC[C@H](C(=O)[O-])[C@@H]3C)=CC=C21	REAL300017216846	0	46	-1.0	-53.92	366.26	6.48	-47.44
CC1=CC=CC(OC2=CC=C(S(=O)(=O)N3CCC[C@H](C(=O)[O-])[C@@H]3C)C=C2)=C1	REAL300017216847	0	49	-1.0	-49.67	397.46	8.92	-40.75
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OCCC2=C1	REAL300017216848	0	40	-1.0	-49.97	321.55	5.21	-44.76
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(N2CCCC2=O)C=C1	REAL300017216849	0	46	-1.0	-59.91	362.99	6.47	-53.44
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C(C(F)(F)F)=C1	REAL300017216850	0	39	-1.0	-45.63	342.31	6.54	-39.09
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2C(=C1)CC(=O)N2C	REAL300017216851	0	43	-1.0	-50.31	348.46	5.78	-44.53
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OC(=O)C=CC2=C1	REAL300017216852	0	40	-1.0	-49.76	334.02	6.90	-42.86
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2C(=C1)OC(=O)N2C	REAL300017216853	0	41	-1.0	-57.13	339.74	5.32	-51.81
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=C(Cl)N=C2C=C1	REAL300017216854	0	40	-1.0	-52.70	344.17	6.21	-46.49
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(OC(F)(F)F)=C1	REAL300017216855	0	39	-1.0	-45.45	331.65	5.15	-40.30
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC(F)=C1	REAL300017216856	0	35	-1.0	-46.14	298.48	5.50	-40.64
CC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)S1	REAL300017216857	0	35	-1.0	-49.92	299.48	5.15	-44.77
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Cl	REAL300017216858	0	37	-1.0	-43.92	317.43	6.20	-37.72
CC(=O)NCC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)S1	REAL300017216859	0	42	-1.0	-54.13	359.97	3.53	-50.60
CC(=O)NC1=CC=C(C)C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1	REAL300017216860	0	45	-1.0	-55.65	345.40	4.55	-51.10
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)SC(Cl)=C1	REAL300017216861	0	32	-1.0	-44.60	298.75	5.13	-39.47
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(NC(=O)C(C)(C)C)C=C1	REAL300017216862	0	51	-1.0	-51.11	400.80	6.29	-44.82
CC(=O)N1CCCC2=CC(S(=O)(=O)N3CCC[C@H](C(=O)[O-])[C@@H]3C)=CC=C21	REAL300017216863	0	49	-1.0	-60.80	377.21	6.85	-53.95
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1	REAL300017216864	0	41	-1.0	-48.36	340.43	6.02	-42.34
CNC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1	REAL300017216865	0	42	-1.0	-50.17	342.10	3.65	-46.52
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL300017216866	0	39	-1.0	-50.09	320.17	2.13	-47.96
CC(=O)N1C2=CC=C(S(=O)(=O)N3CCC[C@H](C(=O)[O-])[C@@H]3C)C=C2CC1C	REAL300017216867	0	49	-1.0	-53.63	380.84	6.96	-46.67
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)S1	REAL300017216868	0	38	-1.0	-48.84	334.16	5.14	-43.70
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)N1CCCCCC1	REAL300017216869	0	43	-1.0	-50.44	318.87	5.13	-45.31
CCOC(=O)C1=CNN=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216870	0	41	-1.0	-58.53	339.80	3.84	-54.69
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)C(=O)NC2=C1	REAL300017216871	0	41	-1.0	-54.42	342.20	2.38	-52.04
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)CO2	REAL300017216872	0	41	-1.0	-50.73	342.87	2.86	-47.87
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CN=C1Cl	REAL300017216873	0	34	-1.0	-49.34	286.33	3.74	-45.60
CC1=CC2=CC=CC(S(=O)(=O)N3CCC[C@H](C(=O)[O-])[C@@H]3C)=C2N=C1	REAL300017216874	0	43	-1.0	-57.34	341.04	7.08	-50.26
COC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C([N+](=O)[O-])=C1	REAL300017216875	0	41	-1.0	-53.97	328.10	6.22	-47.75
COC1=CC(Cl)=CC=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216876	0	39	-1.0	-47.17	324.81	5.71	-41.46
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1OC(F)(F)F	REAL300017216877	0	39	-1.0	-51.62	324.59	5.68	-45.94
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(S(N)(=O)=O)=C1	REAL300017216878	0	40	-1.0	-60.08	339.90	0.30	-59.78
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL300017216879	0	40	-1.0	-55.17	337.62	6.79	-48.38
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(F)C=C1	REAL300017216880	0	38	-1.0	-53.09	316.09	6.20	-46.89
CC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C(Cl)=C1	REAL300017216881	0	38	-1.0	-49.11	313.57	6.30	-42.81
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)NC(=O)C2=C1	REAL300017216882	0	41	-1.0	-52.19	341.14	1.77	-50.42
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)N=C2SC=CN21	REAL300017216883	0	35	-1.0	-55.35	317.74	5.46	-49.89
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(S(C)(=O)=O)C=C1	REAL300017216884	0	41	-1.0	-56.82	346.37	2.88	-53.94
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2C(=O)N(C)C(=O)C2=C1	REAL300017216885	0	42	-1.0	-49.43	351.44	4.67	-44.76
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)N(C)CC1=C(F)C=CC=C1Cl	REAL300017216886	0	43	-1.0	-51.10	351.43	6.86	-44.24
CC1=CC(F)=CC=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216887	0	38	-1.0	-49.34	298.61	5.82	-43.52
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL300017216888	0	44	-1.0	-49.14	342.32	6.67	-42.47
CC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C2=CC=CN=C12	REAL300017216889	0	43	-1.0	-52.31	336.77	6.34	-45.97
CC1=CC([N+](=O)[O-])=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1C	REAL300017216890	0	43	-1.0	-56.00	337.76	8.13	-47.87
CCOC(=O)C1CCCN(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C1	REAL300017216891	0	49	-1.0	-54.75	380.30	6.11	-48.64
CC1CCN(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)CC1	REAL300017216892	0	43	-1.0	-49.44	320.52	5.02	-44.42
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(S(=O)(=O)N(C)C)=C1	REAL300017216893	0	46	-1.0	-59.67	381.99	3.31	-56.36
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C=C1Cl	REAL300017216894	0	35	-1.0	-46.04	298.54	5.71	-40.33
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1[N+](=O)[O-]	REAL300017216895	0	37	-1.0	-53.17	315.39	7.43	-45.74
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1C#N	REAL300017216896	0	36	-1.0	-54.85	307.34	5.71	-49.14
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CNC(C(=O)N2CCCC2)=C1	REAL300017216897	0	47	-1.0	-64.42	372.27	4.73	-59.69
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(S(C)(=O)=O)=C1	REAL300017216898	0	41	-1.0	-62.01	346.37	2.88	-59.13
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1C1=CC=CC=C1	REAL300017216899	0	45	-1.0	-51.62	351.14	9.08	-42.54
CC1CC(C)CN(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C1	REAL300017216900	0	46	-1.0	-47.56	341.12	5.57	-41.99
CCOC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1	REAL300017216901	0	44	-1.0	-48.59	362.31	6.93	-41.66
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C(F)=C(F)C(F)=C1F	REAL300017216902	0	35	-1.0	-43.97	312.86	5.83	-38.14
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CCCS(C)(=O)=O	REAL300017216903	0	40	-1.0	-60.42	334.65	1.39	-59.03
COC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C(C)=C1C	REAL300017216904	0	45	-1.0	-49.71	334.45	5.60	-44.11
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC=C1Br	REAL300017216905	0	35	-1.0	-48.52	300.98	5.78	-42.74
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)C(C)(C)C2=C1	REAL300017216906	0	46	-1.0	-51.86	369.12	4.91	-46.95
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(Br)C=C1	REAL300017216907	0	38	-1.0	-52.61	330.97	6.76	-45.85
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)C(Cl)=C1	REAL300017216908	0	35	-1.0	-48.05	321.79	6.42	-41.63
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CN=C2C=C1	REAL300017216909	0	40	-1.0	-53.75	327.30	5.78	-47.97
COC1=CC(F)=CC(F)=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216910	0	39	-1.0	-51.67	323.24	5.81	-45.86
CC1=CC(C#N)=CC=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216911	0	39	-1.0	-50.79	312.95	6.14	-44.65
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C=C1F	REAL300017216912	0	36	-1.0	-52.06	307.29	5.66	-46.40
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C#N	REAL300017216913	0	39	-1.0	-55.96	329.12	6.19	-49.77
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=CC=C1OC	REAL300017216914	0	45	-1.0	-54.80	367.75	6.07	-48.73
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1C	REAL300017216915	0	44	-1.0	-48.03	356.46	6.55	-41.48
COC(=O)CCN(C)S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216916	0	42	-1.0	-52.75	340.41	4.19	-48.56
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)N1CCN(S(C)(=O)=O)CC1	REAL300017216917	0	45	-1.0	-57.72	354.16	0.92	-56.80
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)N(C)C1CCOCC1	REAL300017216918	0	44	-1.0	-49.89	333.02	3.44	-46.45
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)N1CC2CCC1C2	REAL300017216919	0	41	-1.0	-48.79	307.75	4.75	-44.04
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(N2CCOC2=O)C=C1	REAL300017216920	0	44	-1.0	-53.47	354.36	5.38	-48.09
CC1=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=NN1C1=CC=CC=N1	REAL300017216921	0	44	-1.0	-51.47	347.51	6.38	-45.09
CCN1N=C(C)C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1C	REAL300017216922	0	44	-1.0	-47.76	341.09	5.17	-42.59
CC(C)N1C=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=N1	REAL300017216923	0	41	-1.0	-52.37	330.42	4.44	-47.93
CC(C)CN1C=NC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1	REAL300017216924	0	44	-1.0	-57.80	350.21	6.64	-51.16
CC(C)N1C=NC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1	REAL300017216925	0	41	-1.0	-50.25	331.10	5.77	-44.48
CC(C)C1=NC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=CN1	REAL300017216926	0	41	-1.0	-49.65	329.45	3.82	-45.83
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1C(C)(C)C	REAL300017216927	0	47	-1.0	-51.59	338.04	8.03	-43.56
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C2=NN=NN2C)=C1	REAL300017216928	0	43	-1.0	-53.36	352.08	4.77	-48.59
CC1=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C(N)=NO1	REAL300017216929	0	36	-1.0	-49.22	291.63	2.78	-46.44
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CCCOCC1=CC=CC=C1	REAL300017216930	0	48	-1.0	-51.27	386.45	6.91	-44.36
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CNC2=CC=CC(F)=C21	REAL300017216931	0	39	-1.0	-51.87	315.54	5.14	-46.73
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=C2N=CSC2=CC=C1	REAL300017216932	0	37	-1.0	-54.69	313.08	5.07	-49.62
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=CC(F)=C1F	REAL300017216933	0	35	-1.0	-47.24	305.53	6.15	-41.09
CC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C(Cl)=N1	REAL300017216934	0	37	-1.0	-49.12	308.01	4.35	-44.77
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(F)C=C1C#N	REAL300017216935	0	39	-1.0	-48.21	334.25	6.40	-41.81
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C(Cl)C(F)=C1	REAL300017216936	0	34	-1.0	-45.68	303.40	4.05	-41.63
COC1=NC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1Cl	REAL300017216937	0	38	-1.0	-47.75	328.91	2.59	-45.16
CC1=CC(C)=CC(CS(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1	REAL300017216938	0	44	-1.0	-50.44	352.28	7.42	-43.02
COCC1=CC=C(OC)C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1	REAL300017216939	0	46	-1.0	-50.24	363.17	4.92	-45.32
CNC(=O)C1=CC=C(CS(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1	REAL300017216940	0	45	-1.0	-57.66	366.15	4.42	-53.24
CC1=CC(F)=CC=C1CS(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216941	0	41	-1.0	-49.04	330.10	6.81	-42.23
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=C(F)C=C1Cl	REAL300017216942	0	35	-1.0	-45.17	310.66	6.58	-38.59
CC1CC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)CCO1	REAL300017216943	0	42	-1.0	-51.22	321.66	4.09	-47.13
CC(COC1CCCC1)CS(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216944	0	51	-1.0	-49.26	386.26	6.73	-42.53
CCOCC(C)CS(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216945	0	44	-1.0	-53.18	341.51	4.69	-48.49
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C=C1Br	REAL300017216946	0	35	-1.0	-45.86	311.32	6.24	-39.62
CC(CC#N)N(C)S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216947	0	40	-1.0	-55.54	316.43	4.56	-50.98
COCCN(CCC#N)S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216948	0	44	-1.0	-51.55	350.49	3.78	-47.77
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C(F)=CC(F)=C1F	REAL300017216949	0	35	-1.0	-47.74	306.74	5.77	-41.97
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL300017216950	0	40	-1.0	-53.95	326.85	5.73	-48.22
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC(Br)=C1	REAL300017216951	0	38	-1.0	-48.65	330.75	6.71	-41.94
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC(F)=C1F	REAL300017216952	0	38	-1.0	-53.28	320.58	6.20	-47.08
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1Cl	REAL300017216953	0	37	-1.0	-46.03	326.12	4.75	-41.28
COC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216954	0	51	-1.0	-49.28	384.25	7.52	-41.76
CCN(CC(C)C#N)S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216955	0	43	-1.0	-59.84	340.08	5.33	-54.51
CC(C#N)CN(C)S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216956	0	40	-1.0	-48.27	318.31	4.69	-43.58
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1S(=O)(=O)C(F)F	REAL300017216957	0	41	-1.0	-56.95	338.89	5.01	-51.94
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=CS1	REAL300017216958	0	38	-1.0	-49.49	321.18	5.97	-43.52
CCC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1	REAL300017216959	0	43	-1.0	-56.22	352.22	6.80	-49.42
CC1=CC=C(CS(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1C	REAL300017216960	0	44	-1.0	-50.74	347.88	7.29	-43.45
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C(S(C)(=O)=O)=C1	REAL300017216961	0	41	-1.0	-51.61	356.18	3.28	-48.33
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OC(F)(F)OC2=C1	REAL300017216962	0	38	-1.0	-50.12	325.20	4.46	-45.66
CC1=C(C(=O)N(C)C)OC=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216963	0	45	-1.0	-56.72	349.44	4.02	-52.70
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=C2OCCC2=C1	REAL300017216964	0	46	-1.0	-54.31	366.92	6.75	-47.56
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CC1(CC#N)CC1	REAL300017216965	0	39	-1.0	-50.51	317.88	5.62	-44.89
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C2ON=C(C3CC3)C2=C1	REAL300017216966	0	43	-1.0	-47.63	357.52	3.95	-43.68
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(C=C1Cl)CCC2=O	REAL300017216967	0	41	-1.0	-57.43	340.37	6.63	-50.80
CC1=CC=C(CS(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C(F)=C1	REAL300017216968	0	41	-1.0	-52.79	335.69	6.81	-45.98
CC(C(=O)N(C)C)S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216969	0	41	-1.0	-59.74	318.74	3.66	-56.08
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CCC1CC2=CC=CC=C2C1	REAL300017216970	0	48	-1.0	-53.55	374.55	8.69	-44.86
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CC1=NOC(C(C)(C)C)=C1	REAL300017216971	0	46	-1.0	-54.22	367.53	6.11	-48.11
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CCCC(C)(C)C	REAL300017216972	0	46	-1.0	-51.85	347.72	6.34	-45.51
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CC1CCCS(=O)(=O)C1	REAL300017216973	0	44	-1.0	-60.53	347.05	2.53	-58.00
CCCC1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=C1	REAL300017216974	0	44	-1.0	-49.41	356.66	7.86	-41.55
CC1=C(CCS(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)SC=N1	REAL300017216975	0	40	-1.0	-49.98	334.90	4.60	-45.38
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL300017216976	0	41	-1.0	-53.07	320.42	7.67	-45.40
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC=C1[N+](=O)[O-]	REAL300017216977	0	40	-1.0	-62.41	328.19	7.15	-55.26
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300017216978	0	45	-1.0	-50.18	359.86	8.77	-41.41
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1Cl	REAL300017216979	0	38	-1.0	-45.76	330.89	6.63	-39.13
CC1=CC=C(F)C=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017216980	0	38	-1.0	-44.76	295.60	5.67	-39.09
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1Cl	REAL300017216981	0	35	-1.0	-45.25	321.00	7.02	-38.23
CCC(C)(C)C1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1	REAL300017216982	0	50	-1.0	-48.48	376.11	8.14	-40.34
CC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1Cl	REAL300017216983	0	38	-1.0	-46.40	321.13	6.45	-39.95
CC(C)OC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C=C1	REAL300017216984	0	45	-1.0	-48.25	354.94	6.20	-42.05
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)C=C1F	REAL300017216985	0	35	-1.0	-50.43	307.86	5.87	-44.56
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=C(F)C(F)=C1	REAL300017216986	0	35	-1.0	-45.36	304.60	5.53	-39.83
CC1=CC=C(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)C(F)=C1	REAL300017216987	0	38	-1.0	-53.52	307.98	5.92	-47.60
CC1=NC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=CN1C	REAL300017216988	0	38	-1.0	-51.59	309.19	4.26	-47.33
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=C(Br)C=C1F	REAL300017216989	0	35	-1.0	-46.65	313.60	5.93	-40.72
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(F)(F)F)=CC=C1F	REAL300017216990	0	38	-1.0	-48.81	325.32	6.26	-42.55
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=C(F)C=C1F	REAL300017216991	0	35	-1.0	-46.58	313.58	5.92	-40.66
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=C(F)C=C1F	REAL300017216992	0	35	-1.0	-46.63	299.28	5.37	-41.26
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=NON=C21	REAL300017216993	0	36	-1.0	-50.68	301.48	4.12	-46.56
CC1=CC(S(=O)(=O)N2CCC[C@H](C(=O)[O-])[C@@H]2C)=CC=C1F	REAL300017216994	0	38	-1.0	-46.98	312.37	6.06	-40.92
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C(C(F)(F)F)=C1	REAL300017216995	0	38	-1.0	-44.39	329.97	6.42	-37.97
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL300017216996	0	40	-1.0	-56.70	321.97	6.28	-50.42
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C=C1C(F)(F)F	REAL300017216997	0	38	-1.0	-51.89	316.89	6.78	-45.11
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(Cl)=C1F	REAL300017216998	0	35	-1.0	-48.98	304.28	5.83	-43.15
C[C@H]1[C@@H](C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C=C1Br	REAL300017216999	0	35	-1.0	-45.86	300.98	5.78	-40.08
COC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	REAL300017217000	0	41	-1.0	-47.07	336.31	5.86	-41.21
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=C(C)C(F)=C1	REAL300017229137	0	40	-1.0	-51.28	345.88	7.09	-44.19
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(CC#N)C=C1	REAL300017229138	0	38	-1.0	-53.22	338.27	6.80	-46.42
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(F)C(C(=O)OC)=C1	REAL300017229139	0	40	-1.0	-46.62	361.63	6.37	-40.25
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017229140	0	46	-1.0	-50.84	380.11	7.10	-43.74
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017229141	0	52	-1.0	-47.67	382.06	7.25	-40.42
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC2=CC=C(C)N=C21	REAL300017229142	0	42	-1.0	-59.09	350.89	7.26	-51.83
CCCN(CCC(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017229143	0	42	-1.0	-60.86	360.32	7.56	-53.30
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017229144	0	45	-1.0	-50.53	373.84	4.17	-46.36
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OCCCOC	REAL300017229145	0	48	-1.0	-55.71	413.18	6.86	-48.85
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(CCC)C=N1	REAL300017229146	0	40	-1.0	-49.33	343.92	6.38	-42.95
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017229147	0	35	-1.0	-46.80	338.97	6.53	-40.27
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C#N)SC=C1	REAL300017229148	0	32	-1.0	-56.46	294.10	4.49	-51.97
CCCN(CCC(=O)[O-])S(=O)(=O)CC1CCC(F)CC1	REAL300017229149	0	43	-1.0	-50.08	342.87	6.82	-43.26
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL300017229150	0	37	-1.0	-45.73	331.49	6.72	-39.01
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017229151	0	40	-1.0	-50.24	344.13	6.61	-43.63
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C2=NC(C)=CS2)C=C1	REAL300017229152	0	43	-1.0	-50.71	382.25	7.10	-43.61
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F	REAL300017229153	0	40	-1.0	-47.91	364.84	6.59	-41.32
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1F	REAL300017229154	0	43	-1.0	-51.97	373.55	6.90	-45.07
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=CC(Br)=C1C	REAL300017229155	0	40	-1.0	-49.78	351.59	7.56	-42.22
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017229156	0	37	-1.0	-48.77	339.02	6.91	-41.86
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017229157	0	34	-1.0	-45.34	334.04	6.75	-38.59
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC(C(N)=O)=C1	REAL300017229158	0	41	-1.0	-61.29	351.95	3.06	-58.23
CCCCCCCCOC1=CC=C(S(=O)(=O)N(CCC)CCC(=O)[O-])C=C1	REAL300017229159	0	59	-1.0	-48.84	476.37	10.56	-38.28
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(C)(C)C(=O)OC)C=C1	REAL300017229160	0	49	-1.0	-51.80	405.89	7.97	-43.83
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCC(CC)CC1	REAL300017229161	0	45	-1.0	-47.98	352.06	6.02	-41.96
CCCN(CCC(=O)[O-])S(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017229162	0	40	-1.0	-48.43	347.07	7.23	-41.20
CCCN(CCC(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1F	REAL300017229163	0	40	-1.0	-53.06	346.22	7.20	-45.86
CCCN(CCC(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017229164	0	40	-1.0	-51.97	353.34	7.54	-44.43
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=C(F)C=C1OC	REAL300017229165	0	38	-1.0	-46.41	347.74	6.26	-40.15
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1OC)CCCNC2=O	REAL300017229166	0	49	-1.0	-57.16	396.83	4.69	-52.47
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=C(CCN(C(C)=O)C2)S1	REAL300017229167	0	45	-1.0	-48.47	387.78	6.17	-42.30
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C2=CC(C#N)=CC=C2S1	REAL300017229168	0	41	-1.0	-47.25	366.54	8.16	-39.09
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCC(OC)CC1	REAL300017229169	0	43	-1.0	-48.38	343.12	3.70	-44.68
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017229170	0	37	-1.0	-48.29	342.27	7.03	-41.26
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(OC(C)CC)=C1	REAL300017229171	0	47	-1.0	-52.92	386.05	7.29	-45.63
CCCN(CCC(=O)[O-])S(=O)(=O)CC(C)CC(F)(F)F	REAL300017229172	0	39	-1.0	-50.96	330.66	5.88	-45.08
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017229173	0	41	-1.0	-55.72	362.90	7.37	-48.35
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C2=NC(C)=CO2)=CC=C1C	REAL300017229174	0	46	-1.0	-50.20	382.00	5.19	-45.01
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C=C1OC	REAL300017229175	0	38	-1.0	-48.80	327.15	5.65	-43.15
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(C(=O)OC)O1	REAL300017229176	0	40	-1.0	-45.15	354.00	5.02	-40.13
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(CC2CC2)C(CC)=N1	REAL300017229177	0	47	-1.0	-55.71	392.53	7.50	-48.21
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2CN(C(C)=O)CC2=C1	REAL300017229178	0	45	-1.0	-58.86	379.82	6.14	-52.72
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017229179	0	37	-1.0	-48.13	336.35	5.11	-43.02
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017229180	0	37	-1.0	-60.19	339.52	5.20	-54.99
CCCOC1=CC=C(S(=O)(=O)N(CCC)CCC(=O)[O-])C=C1C(C)C	REAL300017229181	0	53	-1.0	-46.82	427.48	8.68	-38.14
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C([N+](=O)[O-])=C1C	REAL300017229182	0	42	-1.0	-51.33	352.22	7.64	-43.69
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C2CC2)C=NN1C	REAL300017229183	0	41	-1.0	-47.86	337.71	5.34	-42.52
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017229184	0	47	-1.0	-49.13	401.66	8.05	-41.08
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017229185	0	48	-1.0	-53.08	413.49	8.98	-44.10
CCCN(CCC(=O)[O-])S(=O)(=O)CC(OC)C1=CC=C(F)C=C1	REAL300017229186	0	44	-1.0	-49.64	377.21	6.76	-42.88
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017229187	0	46	-1.0	-51.89	379.97	7.08	-44.81
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)OC)C(Cl)=C1	REAL300017229188	0	42	-1.0	-48.16	377.92	4.52	-43.64
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C(C(=O)OC)C=CC=C12	REAL300017229189	0	46	-1.0	-52.42	384.68	8.56	-43.86
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)OC)C(C)=C1	REAL300017229190	0	45	-1.0	-48.70	381.72	4.82	-43.88
CCCN(CCC(=O)[O-])S(=O)(=O)CC1(C(F)F)CCCC1	REAL300017229191	0	43	-1.0	-48.14	341.27	6.99	-41.15
CCCN(CCC(=O)[O-])S(=O)(=O)CC1(OCC)CCOCC1	REAL300017229192	0	48	-1.0	-51.47	372.99	4.42	-47.05
CCCN(CCC(=O)[O-])S(=O)(=O)CC(OCC)C1CC1	REAL300017229193	0	44	-1.0	-51.61	359.48	5.97	-45.64
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F	REAL300017229194	0	40	-1.0	-46.61	357.85	6.31	-40.30
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1Cl)N(C(C)=O)CC2	REAL300017229195	0	45	-1.0	-61.27	380.43	6.92	-54.35
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(F)(F)F)=NN1C	REAL300017229196	0	37	-1.0	-46.02	333.83	4.26	-41.76
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017229197	0	45	-1.0	-52.39	396.65	9.73	-42.66
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(Br)C=C1C	REAL300017229198	0	37	-1.0	-43.80	331.22	6.77	-37.03
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C)=C1Br	REAL300017229199	0	37	-1.0	-50.75	331.14	7.02	-43.73
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1C(=O)OC	REAL300017229200	0	40	-1.0	-55.82	353.37	6.63	-49.19
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017229201	0	42	-1.0	-48.14	354.68	3.38	-44.76
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(OC)=C1	REAL300017229202	0	38	-1.0	-48.28	346.82	5.54	-42.74
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C(OC)=C1	REAL300017229203	0	40	-1.0	-47.38	351.54	6.37	-41.01
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C	REAL300017229204	0	40	-1.0	-50.03	351.36	7.50	-42.53
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(CCOC)N=C1	REAL300017229205	0	41	-1.0	-46.41	356.40	3.24	-43.17
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)N(CC2CC2)N=C1C	REAL300017229206	0	47	-1.0	-47.72	384.47	7.04	-40.68
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017229207	0	41	-1.0	-54.41	360.39	6.17	-48.24
CCCN(CCC(=O)[O-])S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017229208	0	42	-1.0	-51.23	368.87	7.84	-43.39
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017229209	0	34	-1.0	-47.32	323.02	6.28	-41.04
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017229210	0	37	-1.0	-46.59	330.88	6.49	-40.10
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017229211	0	41	-1.0	-59.75	360.68	3.50	-56.25
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)OC(=O)N2CC	REAL300017229212	0	43	-1.0	-46.77	371.94	6.60	-40.17
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(Br)=C1C	REAL300017229213	0	37	-1.0	-48.01	330.20	7.02	-40.99
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1COC	REAL300017229214	0	41	-1.0	-48.06	342.03	5.71	-42.35
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(OC)=C1	REAL300017229215	0	38	-1.0	-45.95	345.95	5.60	-40.35
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1	REAL300017229216	0	37	-1.0	-55.09	359.86	2.62	-52.47
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017229217	0	37	-1.0	-48.56	340.61	4.69	-43.87
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1	REAL300017229218	0	45	-1.0	-49.13	373.49	6.89	-42.24
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1	REAL300017229219	0	42	-1.0	-51.35	374.97	2.40	-48.95
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(NS(=O)(=O)CC)C(F)=C1	REAL300017229220	0	45	-1.0	-50.39	396.44	3.29	-47.10
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(CNC(=O)CC)=C1	REAL300017229221	0	51	-1.0	-50.82	426.94	4.79	-46.03
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=C(CC)C=C1	REAL300017229222	0	43	-1.0	-50.94	362.04	7.83	-43.11
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(OC)=CC=C1Br	REAL300017229223	0	38	-1.0	-50.26	332.86	5.22	-45.04
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017229224	0	49	-1.0	-46.12	409.77	6.07	-40.05
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(S(=O)(=O)CC)=C1	REAL300017229225	0	43	-1.0	-52.41	378.19	4.05	-48.36
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017229226	0	36	-1.0	-46.88	344.29	5.54	-41.34
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(C(C)=O)=C1	REAL300017229227	0	39	-1.0	-47.44	353.58	6.66	-40.78
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(C)=O)=CC=C1Cl	REAL300017229228	0	39	-1.0	-55.18	341.82	6.28	-48.90
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(C#N)=C1	REAL300017229229	0	35	-1.0	-46.17	338.12	6.63	-39.54
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC)C(Br)=C1	REAL300017229230	0	41	-1.0	-50.46	367.79	6.51	-43.95
CCCN(CCC(=O)[O-])S(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017229231	0	48	-1.0	-54.38	412.64	5.10	-49.28
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017229232	0	37	-1.0	-52.56	329.79	6.44	-46.12
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OCC)=CC(F)=C1OC	REAL300017229233	0	47	-1.0	-50.38	409.96	7.24	-43.14
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCOC(C)(C)C1	REAL300017229234	0	43	-1.0	-45.98	341.01	3.76	-42.22
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(OC)C(C)=C1	REAL300017229235	0	44	-1.0	-49.74	367.05	6.37	-43.37
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCCC(C)C)C=C1	REAL300017229236	0	50	-1.0	-48.77	407.94	7.95	-40.82
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017229237	0	48	-1.0	-48.07	390.66	7.85	-40.22
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(C)C)C=C1	REAL300017229238	0	47	-1.0	-48.96	388.98	7.35	-41.61
CCCOC1=CC=C(S(=O)(=O)N(CCC)CCC(=O)[O-])C=C1	REAL300017229239	0	44	-1.0	-49.00	368.87	6.65	-42.35
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(Cl)=C1	REAL300017229240	0	38	-1.0	-50.74	341.53	5.47	-45.27
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017229241	0	38	-1.0	-47.82	351.29	5.76	-42.06
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL300017229242	0	41	-1.0	-47.58	345.59	5.67	-41.91
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC(C)C)C(C)=C1	REAL300017229243	0	47	-1.0	-47.30	385.38	7.22	-40.08
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C=C1C	REAL300017229244	0	41	-1.0	-48.54	333.50	5.40	-43.14
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCCOC)C=C1	REAL300017229245	0	45	-1.0	-50.16	380.99	5.12	-45.04
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCCOC)C(C)=C1	REAL300017229246	0	48	-1.0	-49.46	401.07	5.86	-43.60
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=CC=C1F	REAL300017229247	0	37	-1.0	-51.09	324.46	6.42	-44.67
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N(CCC)CCC(=O)[O-])=C1	REAL300017229248	0	45	-1.0	-62.65	386.77	5.29	-57.36
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017229249	0	49	-1.0	-53.94	400.68	5.08	-48.86
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL300017229250	0	44	-1.0	-64.29	367.83	5.47	-58.82
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C=C1Br	REAL300017229251	0	37	-1.0	-49.74	321.05	6.49	-43.25
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl	REAL300017229252	0	40	-1.0	-50.10	364.21	3.50	-46.60
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1C(=O)OC	REAL300017229253	0	40	-1.0	-56.14	359.55	7.83	-48.31
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL300017229254	0	35	-1.0	-48.51	332.22	6.43	-42.08
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C=C1C	REAL300017229255	0	37	-1.0	-46.16	334.50	7.11	-39.05
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C([N+](=O)[O-])C=CC(C)=C1C	REAL300017229256	0	42	-1.0	-50.69	335.94	7.88	-42.81
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CC=C1Cl	REAL300017229257	0	40	-1.0	-51.33	356.14	6.54	-44.79
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1C	REAL300017229258	0	43	-1.0	-56.23	364.74	3.61	-52.62
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F	REAL300017229259	0	38	-1.0	-49.17	344.37	7.39	-41.78
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(C#N)=C1	REAL300017229260	0	35	-1.0	-43.65	332.26	6.43	-37.22
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)N(CC)CC)C=C1	REAL300017229261	0	50	-1.0	-50.09	408.23	7.41	-42.68
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017229262	0	46	-1.0	-52.28	405.03	3.48	-48.80
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(S(=O)(=O)NC)C=C1	REAL300017229263	0	42	-1.0	-52.66	372.63	1.80	-50.86
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(CCNC(C)=O)S1	REAL300017229264	0	44	-1.0	-57.73	392.32	4.59	-53.14
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)O1	REAL300017229265	0	37	-1.0	-47.31	333.02	4.29	-43.02
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)N=C(C)S1	REAL300017229266	0	36	-1.0	-49.73	320.41	3.99	-45.74
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017229267	0	36	-1.0	-62.33	311.36	7.24	-55.09
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017229268	0	37	-1.0	-47.30	352.61	7.40	-39.90
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)NC(C(=O)OCC)=C1C	REAL300017229269	0	47	-1.0	-54.75	389.05	6.23	-48.52
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017229270	0	34	-1.0	-49.11	311.69	6.45	-42.66
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C2=CSC(C)=N2)S1	REAL300017229271	0	40	-1.0	-50.17	375.95	6.21	-43.96
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017229272	0	54	-1.0	-48.39	430.59	9.25	-39.14
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017229273	0	44	-1.0	-58.56	393.28	5.20	-53.36
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CC=C1C	REAL300017229274	0	43	-1.0	-50.52	358.75	6.74	-43.78
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017229275	0	36	-1.0	-53.26	332.95	7.85	-45.41
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(OC)=C(OC)C=C1F	REAL300017229276	0	42	-1.0	-51.53	357.22	4.83	-46.70
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(OC)=C(OC)C=C1C	REAL300017229277	0	45	-1.0	-48.64	362.25	5.27	-43.37
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017229278	0	36	-1.0	-51.67	335.24	7.71	-43.96
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC2=CC=CN=C21	REAL300017229279	0	42	-1.0	-54.93	349.94	7.18	-47.75
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017229280	0	37	-1.0	-46.98	334.64	6.50	-40.48
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL300017229281	0	39	-1.0	-50.27	338.61	1.78	-48.49
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1C	REAL300017229282	0	37	-1.0	-46.24	329.94	7.01	-39.23
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCCC1C(=O)OCC	REAL300017229283	0	45	-1.0	-55.69	372.32	6.07	-49.62
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C)C(C(=O)NC)=C1	REAL300017229284	0	42	-1.0	-50.36	360.55	3.27	-47.09
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C=C(OC)C=C1C	REAL300017229285	0	44	-1.0	-46.13	343.43	6.10	-40.03
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017229286	0	42	-1.0	-53.70	368.97	5.52	-48.18
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=C(C(=O)OC)C=C1	REAL300017229287	0	43	-1.0	-52.41	373.97	7.05	-45.36
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCC(C(=O)OC)CC1	REAL300017229288	0	45	-1.0	-50.15	365.33	5.32	-44.83
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017229289	0	45	-1.0	-49.10	371.56	5.76	-43.34
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=CC(C(=O)OC)=C1	REAL300017229290	0	43	-1.0	-58.05	373.97	7.04	-51.01
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OCC)O1	REAL300017229291	0	40	-1.0	-47.05	354.88	5.22	-41.83
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCCC(=O)OC)C=C1	REAL300017229292	0	47	-1.0	-51.28	402.83	6.70	-44.58
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(OC)C=C1C	REAL300017229293	0	44	-1.0	-50.39	361.84	6.52	-43.87
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017229294	0	38	-1.0	-61.61	334.37	5.99	-55.62
CCCN(CCC(=O)[O-])S(=O)(=O)CCCC(=O)OCC	REAL300017229295	0	42	-1.0	-55.36	358.07	5.87	-49.49
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017229296	0	37	-1.0	-50.99	323.69	7.15	-43.84
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017229297	0	36	-1.0	-53.04	337.52	7.95	-45.09
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C=CC=C1[N+](=O)[O-]	REAL300017229298	0	39	-1.0	-51.83	315.31	6.98	-44.85
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017229299	0	36	-1.0	-46.69	327.85	6.50	-40.19
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(Br)C=CS1	REAL300017229300	0	31	-1.0	-46.75	304.68	5.17	-41.58
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017229301	0	38	-1.0	-47.49	328.56	5.84	-41.65
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C=CC2=NC=CC=C21	REAL300017229302	0	42	-1.0	-51.19	337.69	6.67	-44.52
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017229303	0	36	-1.0	-50.67	330.87	5.02	-45.65
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017229304	0	42	-1.0	-48.32	358.32	4.81	-43.51
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017229305	0	33	-1.0	-42.97	319.18	4.71	-38.26
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017229306	0	36	-1.0	-49.20	323.15	6.14	-43.06
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017229307	0	36	-1.0	-47.52	340.42	6.75	-40.77
CCCN(CCC(=O)[O-])S(=O)(=O)C1=NNC(C)=C1C(=O)OCC	REAL300017229308	0	43	-1.0	-54.31	372.19	4.14	-50.17
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(CC)N=C1[N+](=O)[O-]	REAL300017229309	0	39	-1.0	-50.48	333.38	6.06	-44.42
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017229310	0	36	-1.0	-57.18	329.75	6.93	-50.25
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017229311	0	36	-1.0	-44.42	330.64	6.37	-38.05
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017229312	0	41	-1.0	-49.18	366.94	6.32	-42.86
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017229313	0	36	-1.0	-53.87	337.57	7.96	-45.91
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017229314	0	48	-1.0	-49.81	407.27	8.91	-40.90
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F	REAL300017229315	0	42	-1.0	-54.12	366.96	2.24	-51.88
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F	REAL300017229315	1	41	-2.0	-94.10	365.18	2.27	-91.83
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)CC)=C1	REAL300017229316	0	42	-1.0	-61.25	359.10	6.90	-54.35
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCN(C(=O)OCC)CC1	REAL300017229317	0	47	-1.0	-50.11	381.72	4.33	-45.78
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(OC)C=CC2=NC(Cl)=CC=C21	REAL300017229318	0	43	-1.0	-51.52	368.08	6.58	-44.94
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017229319	0	44	-1.0	-47.33	382.62	7.19	-40.14
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C2NC=CC=C12	REAL300017229320	0	37	-1.0	-55.45	318.13	4.58	-50.87
CCCN(CCC(=O)[O-])S(=O)(=O)N(CCC(C)C)CCC(C)C	REAL300017229321	0	56	-1.0	-48.93	431.85	8.49	-40.44
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1	REAL300017229322	0	42	-1.0	-53.55	373.09	2.25	-51.30
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=CC(F)=C1	REAL300017229323	0	37	-1.0	-52.45	325.56	6.45	-46.00
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1	REAL300017229324	0	40	-1.0	-50.36	361.12	3.17	-47.19
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC)C2=CC=CC=C21	REAL300017229325	0	47	-1.0	-52.54	387.51	8.35	-44.19
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC=C1OCC	REAL300017229326	0	44	-1.0	-52.48	362.74	7.13	-45.35
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017229327	0	39	-1.0	-55.86	344.30	5.80	-50.06
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017229328	0	41	-1.0	-52.52	357.26	6.74	-45.78
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017229329	0	36	-1.0	-53.61	340.43	6.76	-46.85
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL300017229330	0	35	-1.0	-62.31	312.70	5.80	-56.51
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCCOCC)C=C1	REAL300017229331	0	48	-1.0	-51.74	402.85	6.09	-45.65
CCCCCOC1=CC=C(S(=O)(=O)N(CCC)CCC(=O)[O-])C=C1	REAL300017229332	0	50	-1.0	-48.85	411.87	8.21	-40.64
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017229333	0	36	-1.0	-54.35	318.58	7.21	-47.14
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(C(=O)OC)=C1	REAL300017229334	0	40	-1.0	-46.56	355.36	6.30	-40.26
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=C(Cl)C=C1Cl	REAL300017229335	0	40	-1.0	-46.51	368.42	6.92	-39.59
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CC=C1OC	REAL300017229336	0	44	-1.0	-53.32	375.40	6.24	-47.08
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(CC(=O)OC)S1	REAL300017229337	0	40	-1.0	-54.66	365.88	6.26	-48.40
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CS1	REAL300017229338	0	37	-1.0	-53.88	344.51	5.31	-48.57
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1C	REAL300017229339	0	46	-1.0	-54.94	375.30	7.27	-47.67
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(C(=O)OC)=C1	REAL300017229340	0	40	-1.0	-45.68	363.34	6.67	-39.01
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C(C(=O)OC)=C1	REAL300017229341	0	43	-1.0	-46.53	366.84	6.81	-39.72
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CC=C1F	REAL300017229342	0	40	-1.0	-52.79	353.27	6.27	-46.52
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017229343	0	44	-1.0	-50.13	352.82	8.29	-41.84
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017229344	0	40	-1.0	-50.17	343.77	7.47	-42.70
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=CC(Br)=C1	REAL300017229345	0	33	-1.0	-44.97	312.38	4.44	-40.53
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017229346	0	38	-1.0	-47.88	352.39	7.09	-40.79
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2COCC2=C1	REAL300017229347	0	39	-1.0	-47.29	332.03	4.93	-42.36
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017229348	0	39	-1.0	-50.75	346.72	1.09	-49.66
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2N=C(C(C)(C)C)SC2=C1	REAL300017229349	0	48	-1.0	-49.37	409.02	7.57	-41.80
CCCN(CCC(=O)[O-])S(=O)(=O)CC1(CC(=O)OC)CC1	REAL300017229350	0	43	-1.0	-50.05	362.37	6.18	-43.87
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)N=C1C(=O)OC	REAL300017229351	0	39	-1.0	-51.86	352.24	5.90	-45.96
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL300017229352	0	37	-1.0	-49.44	325.25	6.32	-43.12
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=C(C)C=C1OC	REAL300017229353	0	41	-1.0	-49.66	360.22	6.77	-42.89
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C=NN2C(C)C	REAL300017229354	0	46	-1.0	-50.25	386.71	7.17	-43.08
CCCCCCN1C=C(S(=O)(=O)N(CCC)CCC(=O)[O-])C(=O)NC1=O	REAL300017229355	0	52	-1.0	-49.11	427.85	6.54	-42.57
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(N2C=C(C)C=N2)C(F)=C1	REAL300017229356	0	44	-1.0	-48.39	380.63	7.66	-40.73
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(OC)C=C(C(=O)OC)S1	REAL300017229357	0	41	-1.0	-49.80	370.04	4.70	-45.10
CCCN(CCC(=O)[O-])S(=O)(=O)CCNS(=O)(=O)CC	REAL300017229358	0	41	-1.0	-54.98	359.24	0.41	-54.57
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL300017229359	0	37	-1.0	-49.36	325.25	6.33	-43.03
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1Cl	REAL300017229360	0	39	-1.0	-47.71	347.22	7.15	-40.56
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)O1	REAL300017229361	0	31	-1.0	-45.85	297.85	4.23	-41.62
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C2=CC(F)=CC=C2O1	REAL300017229362	0	40	-1.0	-50.94	345.20	6.82	-44.12
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017229363	0	31	-1.0	-43.11	318.74	5.76	-37.35
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017229364	0	37	-1.0	-48.10	341.29	7.13	-40.97
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017229365	0	37	-1.0	-48.12	351.60	7.57	-40.55
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)SC2=CC=C(Cl)C=C21	REAL300017229366	0	40	-1.0	-46.58	357.33	8.32	-38.26
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CSC2=CC=C(Cl)C=C21	REAL300017229367	0	37	-1.0	-45.83	344.31	7.39	-38.44
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017229368	0	40	-1.0	-53.30	339.62	8.36	-44.94
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017229369	0	40	-1.0	-54.75	354.06	8.58	-46.17
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C)C(C(=O)NCC(F)(F)F)=C1	REAL300017229370	0	45	-1.0	-48.48	401.36	4.57	-43.91
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C)C(C(=O)OCC)=C1	REAL300017229371	0	44	-1.0	-47.69	379.63	6.65	-41.04
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2OC(C(=O)OCC)CC2=C1	REAL300017229372	0	48	-1.0	-52.54	406.96	7.73	-44.81
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1	REAL300017229373	0	40	-1.0	-52.38	361.12	3.17	-49.21
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O	REAL300017229374	0	43	-1.0	-54.65	387.59	5.49	-49.16
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC2=NC=NN2C)C=C1	REAL300017229375	0	47	-1.0	-55.06	403.43	7.20	-47.86
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C2=C(F)C=CC=C2S1	REAL300017229376	0	40	-1.0	-51.36	352.09	7.64	-43.72
CCCN(CCC(=O)[O-])S(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017229377	0	45	-1.0	-54.65	395.41	2.73	-51.92
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(F)C=C(C#N)C=C1F	REAL300017229378	0	35	-1.0	-47.53	324.02	6.26	-41.27
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL300017229379	0	45	-1.0	-48.92	370.63	6.28	-42.64
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)N1C	REAL300017229380	0	34	-1.0	-43.05	308.65	4.55	-38.50
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=C(Cl)C=C1C	REAL300017229381	0	39	-1.0	-44.59	344.40	7.13	-37.46
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(SC)C(Cl)=C1	REAL300017229382	0	38	-1.0	-50.37	351.23	7.09	-43.28
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C)C(Cl)=N1	REAL300017229383	0	34	-1.0	-57.04	318.15	4.57	-52.47
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N	REAL300017229384	0	37	-1.0	-57.77	338.59	6.50	-51.27
CCCN(CCC(=O)[O-])S(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017229385	0	46	-1.0	-51.30	396.48	8.15	-43.15
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(N(C)C)=CC=C1Br	REAL300017229386	0	42	-1.0	-51.15	354.56	6.30	-44.85
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN2N=C(C)C(Cl)=C2N=C1	REAL300017229387	0	39	-1.0	-48.75	358.53	5.65	-43.10
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1C(=O)OC	REAL300017229388	0	40	-1.0	-53.08	359.56	7.85	-45.23
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(CC)N(C)N=C1CC	REAL300017229389	0	46	-1.0	-46.05	365.72	5.98	-40.07
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C2ON=C(CC)C2=C1	REAL300017229390	0	41	-1.0	-47.57	354.71	3.20	-44.37
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(F)C([N+](=O)[O-])=C1	REAL300017229391	0	39	-1.0	-44.86	349.08	6.95	-37.91
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C=C1C(=O)OC	REAL300017229392	0	40	-1.0	-53.04	349.22	7.40	-45.64
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017229393	0	37	-1.0	-67.20	314.61	4.75	-62.45
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017229394	0	37	-1.0	-45.61	352.60	7.46	-38.15
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O	REAL300017229395	0	42	-1.0	-65.44	367.35	4.25	-61.19
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017229396	0	33	-1.0	-43.59	315.02	4.61	-38.98
CCCN(CCC(=O)[O-])S(=O)(=O)C1CCCCC1C(=O)OC	REAL300017229397	0	46	-1.0	-48.10	359.56	6.34	-41.76
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C2(C(=O)OC)CC2)C=C1	REAL300017229398	0	47	-1.0	-49.65	394.35	8.25	-41.40
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN2CCCCC2=N1	REAL300017229399	0	41	-1.0	-52.82	343.76	5.79	-47.03
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=C(Cl)C=C1C#N	REAL300017229400	0	38	-1.0	-56.83	354.15	7.14	-49.69
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017229401	0	40	-1.0	-46.80	364.70	3.67	-43.13
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(Br)C=C1OC	REAL300017229402	0	38	-1.0	-46.51	347.73	6.26	-40.25
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017229403	0	43	-1.0	-55.85	362.46	9.39	-46.46
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(CC)OC(C(=O)OC)=C1	REAL300017229404	0	43	-1.0	-51.29	365.57	5.61	-45.68
CCCN(CCC(=O)[O-])S(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017229405	0	51	-1.0	-59.81	402.62	7.37	-52.44
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(F)=C1C	REAL300017229406	0	41	-1.0	-49.93	338.48	5.42	-44.51
CCCN(CCC(=O)[O-])S(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017229407	0	54	-1.0	-56.86	412.04	7.23	-49.63
CCCN(CCC(=O)[O-])S(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017229408	0	48	-1.0	-46.78	385.67	5.77	-41.01
CCCN(CCC(=O)[O-])S(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017229409	0	45	-1.0	-55.76	391.29	6.30	-49.46
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C(=O)OC	REAL300017229410	0	42	-1.0	-51.53	371.05	8.01	-43.52
CCCN(CCC(=O)[O-])S(=O)(=O)CC1(C#N)CCCCC1	REAL300017229411	0	44	-1.0	-56.90	350.42	6.56	-50.34
CCCN(CCC(=O)[O-])S(=O)(=O)CC1(C)CCCCC1	REAL300017229412	0	46	-1.0	-50.76	342.41	7.04	-43.72
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017229413	0	43	-1.0	-51.22	354.35	6.92	-44.30
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017229414	0	37	-1.0	-51.24	335.75	4.48	-46.76
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(OC)=C1	REAL300017229415	0	38	-1.0	-46.13	331.75	5.00	-41.13
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1OCCOC	REAL300017229416	0	45	-1.0	-57.65	384.26	5.73	-51.92
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OC(C)COC	REAL300017229417	0	48	-1.0	-52.13	404.62	6.87	-45.26
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1C(C)C	REAL300017229418	0	43	-1.0	-51.71	347.56	7.71	-44.00
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017229419	0	48	-1.0	-49.91	406.53	9.13	-40.78
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2OC(C(=O)OCC)=C(C)C2=C1	REAL300017229420	0	49	-1.0	-48.46	419.70	8.31	-40.15
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OCC)=CC=C1C	REAL300017229421	0	46	-1.0	-50.18	380.60	7.67	-42.51
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017229422	0	34	-1.0	-49.36	323.22	6.42	-42.94
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(Cl)S1	REAL300017229423	0	34	-1.0	-46.97	325.08	5.86	-41.11
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C=C1F	REAL300017229424	0	38	-1.0	-52.52	324.38	4.77	-47.75
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C=CC(C)=C1[N+](=O)[O-]	REAL300017229425	0	42	-1.0	-61.61	345.82	8.39	-53.22
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017229426	0	40	-1.0	-48.81	357.04	7.42	-41.39
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C([N+](=O)[O-])=C1C	REAL300017229427	0	44	-1.0	-45.42	383.68	8.57	-36.85
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)OC)C=C1	REAL300017229428	0	42	-1.0	-48.78	363.28	3.86	-44.92
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(N(C)C)=C1	REAL300017229429	0	42	-1.0	-50.32	348.55	6.04	-44.28
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017229430	0	40	-1.0	-49.34	337.47	6.04	-43.30
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017229432	0	37	-1.0	-51.81	328.21	6.49	-45.32
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017229433	0	37	-1.0	-44.80	351.50	7.13	-37.67
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017229434	0	37	-1.0	-48.86	333.65	6.47	-42.39
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC(Br)=C1	REAL300017229435	0	37	-1.0	-48.97	338.74	6.91	-42.06
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCC	REAL300017229436	0	45	-1.0	-50.61	367.84	4.39	-46.22
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1SC	REAL300017229437	0	38	-1.0	-52.56	323.92	6.31	-46.25
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C	REAL300017229438	0	45	-1.0	-64.88	381.51	5.53	-59.35
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017229439	0	46	-1.0	-51.10	391.18	5.41	-45.69
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(OC)C([N+](=O)[O-])=C1	REAL300017229440	0	40	-1.0	-44.92	359.49	6.46	-38.46
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)OC)C([N+](=O)[O-])=C1	REAL300017229441	0	44	-1.0	-45.95	386.71	4.98	-40.97
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)C=C1OC	REAL300017229442	0	44	-1.0	-51.46	375.43	6.26	-45.20
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=C(F)C=C1C	REAL300017229443	0	37	-1.0	-43.83	331.21	6.78	-37.05
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C	REAL300017229444	0	42	-1.0	-52.99	353.85	7.65	-45.34
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017229445	0	42	-1.0	-55.88	359.05	6.92	-48.96
CCCN(CCC(=O)[O-])S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017229446	0	40	-1.0	-59.10	335.35	1.99	-57.11
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C	REAL300017229447	0	44	-1.0	-53.22	376.25	6.55	-46.67
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017229448	0	39	-1.0	-48.60	344.29	5.81	-42.79
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(F)C=C(OC)C=C1F	REAL300017229449	0	38	-1.0	-50.29	332.72	5.17	-45.12
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC)C=C1C	REAL300017229450	0	44	-1.0	-48.30	355.35	6.32	-41.98
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(S(=O)(=O)NC)=C1	REAL300017229451	0	42	-1.0	-59.60	372.64	1.80	-57.80
CCCN(CCC(=O)[O-])S(=O)(=O)CCS(C)(=O)=O	REAL300017229452	0	36	-1.0	-57.75	322.88	0.92	-56.83
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C)=C1C(=O)OC	REAL300017229453	0	43	-1.0	-56.58	368.09	7.45	-49.13
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017229454	0	38	-1.0	-49.34	330.51	5.86	-43.48
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(SC)C=C1	REAL300017229455	0	38	-1.0	-48.19	336.21	6.65	-41.54
CCCOC(=O)C1=CC=C(S(=O)(=O)N(CCC)CCC(=O)[O-])C=C1	REAL300017229456	0	46	-1.0	-46.56	394.22	8.02	-38.54
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)CC)C=C1	REAL300017229457	0	44	-1.0	-50.91	372.75	5.34	-45.57
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017229458	0	40	-1.0	-52.78	358.21	7.40	-45.38
CCCN(CCC(=O)[O-])S(=O)(=O)N(CC)CC1=CC=CC=C1	REAL300017229459	0	45	-1.0	-50.19	363.56	7.29	-42.90
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(CC)C(C)=N1	REAL300017229460	0	40	-1.0	-50.25	342.18	5.43	-44.82
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017229461	0	33	-1.0	-43.17	314.72	4.54	-38.63
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017229462	0	40	-1.0	-50.77	335.53	5.37	-45.40
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017229463	0	39	-1.0	-51.93	332.48	6.19	-45.74
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017229464	0	46	-1.0	-50.10	385.70	7.49	-42.61
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017229465	0	34	-1.0	-55.37	304.84	5.67	-49.70
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017229466	0	34	-1.0	-49.58	319.84	6.24	-43.34
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1	REAL300017229467	0	40	-1.0	-44.56	350.45	7.15	-37.41
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017229468	0	40	-1.0	-53.38	370.43	6.54	-46.84
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C	REAL300017229469	0	42	-1.0	-51.97	359.79	5.22	-46.75
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017229470	0	37	-1.0	-46.40	345.77	7.04	-39.36
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL300017229471	0	38	-1.0	-52.92	333.23	2.46	-50.46
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017229472	0	43	-1.0	-49.21	377.57	8.47	-40.74
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(COC)=C1	REAL300017229473	0	41	-1.0	-50.11	351.09	5.35	-44.76
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017229474	0	36	-1.0	-46.94	331.60	6.59	-40.35
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C1	REAL300017229475	0	43	-1.0	-54.75	394.03	6.84	-47.91
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1C(=O)OC	REAL300017229476	0	40	-1.0	-56.41	349.22	7.38	-49.03
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017229477	0	37	-1.0	-50.05	332.73	6.84	-43.21
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017229478	0	46	-1.0	-57.36	392.61	4.13	-53.23
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017229479	0	41	-1.0	-49.74	365.15	6.18	-43.56
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017229480	0	34	-1.0	-47.88	322.74	6.52	-41.36
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C	REAL300017229481	0	42	-1.0	-51.32	365.39	3.10	-48.22
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C	REAL300017229482	0	39	-2.0	-108.56	337.55	6.69	-101.87
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017229483	0	36	-2.0	-116.24	340.74	6.67	-109.57
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017229484	0	43	-2.0	-96.94	381.02	4.78	-92.16
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC	REAL300017229485	0	44	-2.0	-99.65	380.55	7.44	-92.21
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC	REAL300017229486	0	43	-2.0	-99.59	371.39	6.92	-92.67
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1	REAL300017229487	0	43	-2.0	-125.07	374.95	6.32	-118.75
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C	REAL300017229488	0	42	-2.0	-109.14	353.85	7.56	-101.58
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C	REAL300017229489	0	40	-2.0	-99.32	340.68	4.66	-94.66
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1	REAL300017229490	0	44	-2.0	-113.80	382.80	6.01	-107.79
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017229491	0	47	-2.0	-92.02	401.32	7.24	-84.78
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC)C(C(=O)[O-])=C1	REAL300017229492	0	43	-2.0	-102.88	373.61	7.17	-95.71
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017229493	0	33	-2.0	-96.31	316.38	5.23	-91.08
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300017229494	0	36	-2.0	-95.61	323.10	5.21	-90.40
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017229495	0	42	-2.0	-123.51	366.63	5.97	-117.54
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017229496	0	46	-2.0	-101.75	404.23	7.44	-94.31
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017229497	0	40	-2.0	-99.82	371.58	7.00	-92.82
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1	REAL300017229498	0	43	-2.0	-99.05	375.63	7.18	-91.87
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1	REAL300017229499	0	49	-2.0	-98.17	418.08	8.11	-90.06
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017229500	0	36	-2.0	-103.21	352.15	7.03	-96.18
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017229501	0	36	-2.0	-90.58	340.24	6.71	-83.87
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C	REAL300017229502	0	42	-2.0	-110.77	351.10	7.27	-103.50
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300017229503	0	39	-2.0	-100.15	341.54	7.06	-93.09
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017229504	0	36	-2.0	-92.90	345.76	6.80	-86.10
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017229505	0	36	-2.0	-92.30	330.88	6.25	-86.05
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017229506	0	36	-2.0	-97.96	325.59	6.29	-91.67
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017229507	0	36	-2.0	-103.32	328.99	6.23	-97.09
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C	REAL300017229508	0	39	-2.0	-109.73	346.25	7.08	-102.65
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017229509	0	36	-2.0	-105.38	345.17	6.71	-98.67
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017229510	0	36	-2.0	-102.29	342.83	6.63	-95.66
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F	REAL300017229511	0	39	-2.0	-107.85	347.23	6.81	-101.04
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(C(=O)OCC)=C1	REAL300017229512	0	43	-1.0	-46.22	377.22	7.23	-38.99
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017229513	0	42	-1.0	-56.42	359.35	6.48	-49.94
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017229514	0	34	-1.0	-48.14	307.85	5.95	-42.19
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N(CCC)CCC(=O)[O-]	REAL300017229515	0	53	-1.0	-52.08	418.41	9.28	-42.80
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017229516	0	37	-1.0	-49.98	346.07	7.29	-42.69
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017229517	0	35	-1.0	-49.01	317.96	6.12	-42.89
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1F	REAL300017229518	0	41	-1.0	-55.58	368.65	5.14	-50.44
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL300017229519	0	42	-1.0	-47.98	353.08	6.24	-41.74
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(OC)C=C1Cl	REAL300017229520	0	38	-1.0	-48.45	354.65	6.20	-42.25
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(CC)C=CC=C1CC	REAL300017229521	0	46	-1.0	-46.36	349.11	8.49	-37.87
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC(S(C)(=O)=O)=C1C	REAL300017229522	0	46	-1.0	-54.81	377.41	4.18	-50.63
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CSC(C(=O)OC)=C1	REAL300017229523	0	37	-1.0	-48.57	343.54	5.33	-43.24
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C(=O)OC	REAL300017229524	0	43	-1.0	-56.45	380.56	8.32	-48.13
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017229525	0	45	-1.0	-49.96	401.52	8.99	-40.97
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017229526	0	40	-1.0	-55.42	362.67	6.36	-49.06
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017229527	0	40	-1.0	-53.20	380.74	6.99	-46.21
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)OC)=C1C	REAL300017229528	0	43	-1.0	-51.24	361.57	6.99	-44.25
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017229529	0	36	-1.0	-44.06	345.53	6.92	-37.14
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(F)=C1OC	REAL300017229530	0	38	-1.0	-46.16	348.95	6.43	-39.73
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)N(C(C)C)N=C1C	REAL300017229531	0	46	-1.0	-46.15	368.18	5.98	-40.17
CCCN(CCC(=O)[O-])S(=O)(=O)C1CCN(C(=O)OCC)CC1	REAL300017229532	0	48	-1.0	-50.68	383.63	5.54	-45.14
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C2=COC(C)=N2)C=C1	REAL300017229533	0	43	-1.0	-51.60	372.39	4.70	-46.90
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017229534	0	33	-1.0	-44.21	323.14	4.67	-39.54
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017229535	0	37	-1.0	-48.33	326.25	6.04	-42.29
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017229536	0	37	-1.0	-51.10	322.07	4.29	-46.81
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C2CCCN12	REAL300017229537	0	38	-1.0	-53.58	326.38	5.19	-48.39
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017229538	0	42	-1.0	-47.94	349.72	6.26	-41.68
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(OC)=CC=C1Cl	REAL300017229539	0	38	-1.0	-50.90	330.91	5.19	-45.71
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C(=O)OC)SC2=CC=CC=C21	REAL300017229540	0	43	-1.0	-48.61	375.84	8.16	-40.45
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(CC(=O)OC)C=C1	REAL300017229541	0	43	-1.0	-52.65	372.98	7.07	-45.58
CCCN(CCC(=O)[O-])S(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017229542	0	41	-1.0	-49.55	334.55	7.35	-42.20
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1	REAL300017229543	0	44	-1.0	-51.90	378.62	7.41	-44.49
CCCN(CCC(=O)[O-])S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017229544	0	52	-1.0	-52.10	427.75	7.50	-44.60
CCCN(CCC(=O)[O-])S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017229545	0	52	-1.0	-52.13	430.41	7.57	-44.56
CCCN(CCC(=O)[O-])S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017229546	0	49	-1.0	-50.16	415.86	6.78	-43.38
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1	REAL300017229547	0	36	-1.0	-43.83	335.33	6.01	-37.82
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2CCN(C(C)=O)C2=C1	REAL300017229548	0	45	-1.0	-57.00	374.83	6.65	-50.35
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017229549	0	34	-1.0	-49.15	327.76	6.90	-42.25
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017229550	0	34	-1.0	-46.97	332.15	6.70	-40.27
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C=C(C)C=C1OC	REAL300017229551	0	44	-1.0	-50.90	352.93	7.13	-43.77
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C(C)=C1	REAL300017229552	0	38	-1.0	-46.51	335.99	6.53	-39.98
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)C(F)=C1	REAL300017229553	0	40	-1.0	-45.99	355.32	6.32	-39.67
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OC	REAL300017229554	0	38	-1.0	-49.51	337.48	6.11	-43.40
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(OC)=CC=C1C	REAL300017229555	0	41	-1.0	-49.25	333.51	5.39	-43.86
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017229556	0	35	-1.0	-48.45	336.51	6.52	-41.93
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(OC)C=C1C	REAL300017229557	0	41	-1.0	-50.39	357.80	6.32	-44.07
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C(Cl)=C(C(=O)OC)S1	REAL300017229558	0	40	-1.0	-47.29	370.39	6.40	-40.89
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(NC(C)=O)C(F)=C1	REAL300017229559	0	41	-1.0	-51.35	357.19	4.65	-46.70
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(OC)=C(OC)C=C1Cl	REAL300017229560	0	42	-1.0	-49.69	359.86	5.08	-44.61
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017229561	0	38	-1.0	-47.65	341.49	5.27	-42.38
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017229562	0	37	-1.0	-42.89	340.35	6.69	-36.20
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(S(=O)(=O)NC)C(C)=C1	REAL300017229563	0	45	-1.0	-51.77	387.35	2.71	-49.06
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2SC(C(=O)OCC)=CC2=C1	REAL300017229564	0	46	-1.0	-47.28	410.62	8.68	-38.60
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(CC#N)=C1	REAL300017229565	0	38	-1.0	-51.59	338.29	6.79	-44.80
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C=C1Br	REAL300017229566	0	38	-1.0	-50.16	329.10	5.13	-45.03
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017229567	0	39	-1.0	-58.87	352.87	1.20	-57.67
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1C)OCO2	REAL300017229568	0	40	-1.0	-47.11	330.22	4.77	-42.34
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1OC	REAL300017229569	0	40	-1.0	-54.40	341.96	6.89	-47.51
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017229570	0	34	-1.0	-47.47	313.92	6.24	-41.23
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C=C(F)C=C1C	REAL300017229571	0	40	-1.0	-44.30	320.24	6.89	-37.41
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017229572	0	34	-1.0	-47.41	320.12	6.44	-40.97
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1OC)NC(=O)CO2	REAL300017229573	0	44	-1.0	-51.67	371.41	2.81	-48.86
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)S1	REAL300017229574	0	32	-1.0	-48.41	308.95	5.19	-43.22
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017229575	0	35	-1.0	-49.36	319.12	4.19	-45.17
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=CC(OC)=C1	REAL300017229576	0	37	-1.0	-48.51	320.63	3.10	-45.41
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017229577	0	34	-1.0	-53.64	319.15	6.22	-47.42
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)C(OC)=C1	REAL300017229578	0	44	-1.0	-48.70	378.09	6.35	-42.35
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017229579	0	38	-1.0	-56.04	347.26	2.91	-53.13
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(OCC)=C1	REAL300017229580	0	41	-1.0	-52.37	347.39	5.85	-46.52
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL300017229581	0	45	-1.0	-51.23	371.98	7.07	-44.16
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017229582	0	38	-1.0	-43.67	352.69	6.81	-36.86
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017229583	0	36	-2.0	-91.56	342.07	6.83	-84.73
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1OC	REAL300017229584	0	40	-2.0	-100.38	349.08	6.14	-94.24
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017229585	0	37	-2.0	-121.51	333.27	4.24	-117.27
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017229586	0	40	-2.0	-101.57	356.01	7.49	-94.08
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017229587	0	36	-2.0	-94.11	331.79	6.48	-87.63
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017229588	0	42	-2.0	-97.40	368.06	7.78	-89.62
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017229589	0	36	-2.0	-96.10	326.94	6.18	-89.92
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017229590	0	39	-2.0	-99.01	346.66	6.97	-92.04
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(C(=O)[O-])=C1	REAL300017229591	0	40	-2.0	-102.43	351.76	6.26	-96.17
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017229592	0	40	-2.0	-95.89	355.56	6.47	-89.42
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017229593	0	40	-2.0	-102.07	361.78	6.53	-95.54
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017229594	0	36	-2.0	-98.16	323.28	6.04	-92.12
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017229595	0	36	-2.0	-99.50	336.96	6.59	-92.91
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F	REAL300017229596	0	39	-2.0	-101.57	346.56	6.82	-94.75
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017229597	0	44	-2.0	-96.50	388.21	7.61	-88.89
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017229598	0	36	-2.0	-97.27	329.47	6.07	-91.20
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1	REAL300017229599	0	42	-2.0	-100.35	361.97	7.37	-92.98
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017229600	0	38	-2.0	-98.93	352.68	6.86	-92.07
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(OC)=C(C(=O)[O-])C=C1Cl	REAL300017229601	0	40	-2.0	-98.15	364.79	6.97	-91.18
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017229602	0	36	-2.0	-98.55	340.70	6.68	-91.87
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1	REAL300017229603	0	39	-2.0	-98.15	349.32	6.84	-91.31
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F	REAL300017229604	0	39	-2.0	-96.10	342.99	6.72	-89.38
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl	REAL300017229605	0	39	-2.0	-104.11	356.26	7.46	-96.65
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1	REAL300017229606	0	39	-2.0	-95.78	355.71	7.14	-88.64
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C	REAL300017229607	0	39	-2.0	-95.29	342.18	6.93	-88.36
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(OC)C=C1Cl	REAL300017229608	0	40	-2.0	-99.61	356.85	6.50	-93.11
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017229609	0	40	-2.0	-95.99	365.60	6.66	-89.33
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017229610	0	38	-2.0	-96.50	344.57	7.90	-88.60
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017229611	0	33	-2.0	-99.34	317.17	5.33	-94.01
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017229612	0	39	-2.0	-110.22	346.66	6.96	-103.26
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017229613	0	38	-2.0	-126.03	351.05	7.27	-118.76
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C	REAL300017229614	0	48	-2.0	-101.18	377.13	8.54	-92.64
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017229615	0	38	-2.0	-109.72	348.66	8.06	-101.66
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1	REAL300017229616	0	45	-2.0	-108.65	378.00	8.21	-100.44
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1	REAL300017229617	0	39	-2.0	-106.59	358.21	7.24	-99.35
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1	REAL300017229618	0	39	-2.0	-105.18	349.41	6.86	-98.32
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017229619	0	42	-2.0	-120.96	365.43	8.31	-112.65
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017229620	0	35	-1.0	-60.78	322.20	6.17	-54.61
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C#N)=CC=C1C	REAL300017229621	0	38	-1.0	-51.92	333.06	6.88	-45.04
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(C(=O)N(C)C)=C1	REAL300017229622	0	48	-1.0	-49.54	392.62	5.04	-44.50
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1	REAL300017229623	0	42	-1.0	-45.05	369.81	6.75	-38.30
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL300017229624	0	39	-1.0	-45.52	340.23	6.81	-38.71
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC=C1Br	REAL300017229625	0	37	-1.0	-50.56	325.20	6.60	-43.96
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL300017229626	0	37	-1.0	-50.67	336.42	4.39	-46.28
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C2=CC=CC=C2OC)N=C1	REAL300017229627	0	45	-1.0	-51.31	384.34	6.37	-44.94
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017229628	0	36	-1.0	-47.92	328.08	5.12	-42.80
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(N(C)C(C)=O)C=C1	REAL300017229629	0	44	-1.0	-54.43	374.28	6.28	-48.15
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(OC)C=CS1	REAL300017229630	0	35	-1.0	-52.34	319.54	4.43	-47.91
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C(NC(C)=O)=C1	REAL300017229631	0	44	-1.0	-55.82	370.91	5.41	-50.41
CCCN(CCC(=O)[O-])S(=O)(=O)CCCC(F)(F)F	REAL300017229632	0	36	-1.0	-51.65	320.37	5.31	-46.34
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017229633	0	39	-1.0	-56.69	342.51	5.72	-50.97
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017229634	0	40	-1.0	-53.94	342.91	3.32	-50.62
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL300017229635	0	46	-1.0	-48.78	370.24	6.18	-42.60
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017229636	0	36	-1.0	-48.14	330.79	4.86	-43.28
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL300017229637	0	37	-1.0	-51.03	322.60	6.54	-44.49
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(OC)C=CC=C1OC	REAL300017229638	0	42	-1.0	-56.33	348.06	6.15	-50.18
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C(C)=C1	REAL300017229639	0	36	-1.0	-45.27	326.71	4.81	-40.46
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017229640	0	40	-1.0	-50.85	347.39	4.69	-46.16
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017229641	0	33	-1.0	-45.24	317.45	5.40	-39.84
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL300017229642	0	43	-1.0	-46.45	369.51	7.30	-39.15
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C)=C1C#N	REAL300017229643	0	38	-1.0	-55.30	333.11	6.58	-48.72
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(OC)=CC(OC)=C1	REAL300017229644	0	42	-1.0	-52.47	352.46	4.09	-48.38
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017229645	0	35	-1.0	-49.68	322.19	6.28	-43.40
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)N=CN2C	REAL300017229646	0	40	-1.0	-53.90	344.26	6.98	-46.92
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C=CC2=CC=CN=C21	REAL300017229647	0	42	-1.0	-55.77	343.05	7.09	-48.68
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(CC)C(CC)=C1	REAL300017229648	0	46	-1.0	-48.93	373.09	8.19	-40.74
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C=C([N+](=O)[O-])C=C1C	REAL300017229649	0	42	-1.0	-44.59	344.95	7.62	-36.97
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL300017229650	0	37	-1.0	-50.90	327.87	6.92	-43.98
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)OC(C(=O)OC)=C1	REAL300017229651	0	40	-1.0	-46.05	349.55	5.08	-40.97
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(C)S1	REAL300017229652	0	37	-1.0	-50.09	329.52	6.05	-44.04
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C=CC=C1F	REAL300017229653	0	37	-1.0	-52.54	309.15	6.35	-46.19
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CN=C1N	REAL300017229654	0	35	-1.0	-46.67	318.28	3.58	-43.09
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C(CC)S1	REAL300017229655	0	36	-1.0	-47.80	326.61	4.19	-43.61
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017229656	0	40	-1.0	-59.11	348.44	7.14	-51.97
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CSN=C1C(=O)OC	REAL300017229657	0	36	-1.0	-54.98	333.25	4.47	-50.51
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C(=O)OC)N=CS1	REAL300017229658	0	36	-1.0	-52.92	329.53	3.95	-48.97
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL300017229659	0	40	-1.0	-47.79	340.50	6.82	-40.97
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017229660	0	42	-1.0	-63.89	355.60	4.08	-59.81
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017229661	0	45	-1.0	-49.02	358.97	3.63	-45.39
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C)C(C(=O)OC)=C1	REAL300017229662	0	41	-1.0	-48.08	357.77	5.72	-42.36
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017229663	0	33	-1.0	-45.11	307.81	4.33	-40.78
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C)=C1F	REAL300017229664	0	37	-1.0	-54.15	318.86	6.26	-47.89
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)C(C)C)C=C1	REAL300017229665	0	45	-1.0	-48.36	378.62	7.48	-40.88
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017229666	0	37	-1.0	-50.47	341.20	6.93	-43.54
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017229667	0	37	-1.0	-47.12	341.75	6.94	-40.18
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017229668	0	34	-1.0	-49.65	309.28	6.33	-43.32
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL300017229669	0	37	-1.0	-49.74	323.85	6.36	-43.38
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C(OC)=C1	REAL300017229670	0	37	-1.0	-44.88	336.92	3.55	-41.33
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL300017229671	0	38	-1.0	-52.06	345.31	6.80	-45.26
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)N=C1	REAL300017229672	0	39	-1.0	-49.00	346.79	4.45	-44.55
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017229673	0	33	-1.0	-49.76	309.36	4.86	-44.90
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(COC)C=C1	REAL300017229674	0	41	-1.0	-48.65	351.09	5.36	-43.29
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL300017229675	0	39	-1.0	-50.00	341.48	6.00	-44.00
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1	REAL300017229676	0	40	-1.0	-47.60	367.53	6.79	-40.81
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017229677	0	37	-1.0	-48.43	332.85	3.38	-45.05
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC)N=C1	REAL300017229678	0	40	-1.0	-48.13	345.12	3.21	-44.92
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300017229679	0	43	-1.0	-59.80	381.04	3.84	-55.96
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(NC(C)=O)=C1	REAL300017229680	0	41	-1.0	-50.65	357.75	4.63	-46.02
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2CCCN(C(C)=O)C2=C1	REAL300017229681	0	48	-1.0	-57.63	387.65	7.21	-50.42
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017229682	0	37	-1.0	-51.38	315.93	4.16	-47.22
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C	REAL300017229683	0	40	-1.0	-46.06	351.95	7.49	-38.57
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1OC	REAL300017229684	0	44	-1.0	-59.07	381.45	3.11	-55.96
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2CCN(C(C)=O)CCC2=C1	REAL300017229685	0	51	-1.0	-52.36	407.80	7.55	-44.81
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)C(C(F)(F)F)=C1	REAL300017229686	0	43	-1.0	-53.60	380.96	7.09	-46.51
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(C)C)=CC=C1Cl	REAL300017229687	0	43	-1.0	-50.34	361.67	7.82	-42.52
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017229688	0	37	-1.0	-50.19	327.54	6.87	-43.32
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017229689	0	37	-1.0	-49.37	340.45	7.50	-41.87
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)NCCOC)=C1	REAL300017229690	0	48	-1.0	-63.57	407.56	3.82	-59.75
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OCC)=CC=C1OC	REAL300017229691	0	47	-1.0	-52.88	397.27	7.17	-45.71
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C(C(=O)OCC)=C1	REAL300017229692	0	46	-1.0	-51.15	388.71	7.74	-43.41
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(CC(=O)OCC)=C1	REAL300017229693	0	46	-1.0	-52.22	394.84	7.99	-44.23
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(=O)NC)=C1OC	REAL300017229694	0	45	-1.0	-55.41	388.36	5.48	-49.93
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OCC)=C(C)C=C1F	REAL300017229695	0	46	-1.0	-49.80	391.15	7.74	-42.06
CCCN(CCC(=O)[O-])S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017229696	0	40	-1.0	-49.19	357.39	7.67	-41.52
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OCC)=CC=C1F	REAL300017229697	0	43	-1.0	-52.26	375.13	7.19	-45.07
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017229698	0	44	-1.0	-48.43	370.22	9.04	-39.39
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N(CCC)CCC(=O)[O-])C=C1	REAL300017229699	0	48	-1.0	-51.99	415.16	3.42	-48.57
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=CC=C1Br	REAL300017229700	0	37	-1.0	-49.88	335.94	6.95	-42.93
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C)C(C(=O)C(=O)OCC)=C1	REAL300017229701	0	46	-1.0	-46.85	398.61	6.83	-40.02
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017229702	0	38	-1.0	-50.17	342.23	6.52	-43.65
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017229703	0	37	-1.0	-48.25	328.20	6.50	-41.75
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)N=C1C	REAL300017229704	0	36	-1.0	-46.41	324.58	5.07	-41.34
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(Br)N(C)C(C)=N1	REAL300017229705	0	37	-1.0	-51.62	340.82	5.15	-46.47
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017229706	0	35	-1.0	-49.34	319.44	4.48	-44.86
CCCN(CCC(=O)[O-])S(=O)(=O)CC(C)(C)C(=O)OC	REAL300017229707	0	42	-1.0	-48.94	344.31	5.59	-43.35
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)N(C)CC)=C1	REAL300017229708	0	47	-1.0	-64.40	388.15	6.47	-57.93
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)C=C1F	REAL300017229709	0	40	-1.0	-53.29	353.24	6.29	-47.00
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1OC	REAL300017229710	0	45	-1.0	-54.04	391.75	5.14	-48.90
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C(C(=O)OC(C)C)=C1	REAL300017229711	0	49	-1.0	-46.49	408.95	8.45	-38.04
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(S(=O)(=O)CCC)C=C1	REAL300017229712	0	46	-1.0	-54.38	399.68	4.84	-49.54
CCCN(CCC(=O)[O-])S(=O)(=O)CC1(C(=O)OC)CCCC1	REAL300017229713	0	46	-1.0	-55.49	369.51	6.78	-48.71
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(COC)=C1	REAL300017229714	0	41	-1.0	-49.40	367.81	5.86	-43.54
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(C)=C1	REAL300017229715	0	40	-1.0	-45.49	350.46	7.14	-38.35
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017229716	0	45	-1.0	-48.38	401.42	8.99	-39.39
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(CC(=O)OC)=C1	REAL300017229717	0	43	-1.0	-52.26	372.98	7.06	-45.20
CCCN(CCC(=O)[O-])S(=O)(=O)CC12CCC(CC1)C2	REAL300017229718	0	44	-1.0	-50.06	340.07	7.13	-42.93
CCCN(CCC(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1Br	REAL300017229719	0	40	-1.0	-51.83	356.85	7.61	-44.22
CCCN(CCC(=O)[O-])S(=O)(=O)CC1(C(=O)OC)CCC1	REAL300017229720	0	43	-1.0	-55.92	354.76	6.09	-49.83
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017229721	0	34	-1.0	-47.53	329.08	5.84	-41.69
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(COC)=CC(C(=O)OC)=C1	REAL300017229722	0	47	-1.0	-55.79	405.86	5.99	-49.80
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(COC)=CC(C(=O)OCC)=C1	REAL300017229723	0	50	-1.0	-55.61	427.72	6.92	-48.69
CCCN(CCC(=O)[O-])S(=O)(=O)CC1(C(=O)OC)CCCCC1	REAL300017229724	0	49	-1.0	-56.58	376.80	7.76	-48.82
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(OC)C=CC=C1OC(F)(F)F	REAL300017229725	0	42	-1.0	-55.81	364.55	6.63	-49.18
CCCN(CCC(=O)[O-])S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300017229726	0	36	-1.0	-55.75	320.62	4.52	-51.23
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CNC2=CC=CC=C12	REAL300017229727	0	38	-1.0	-55.76	326.83	5.51	-50.25
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1	REAL300017229728	0	47	-1.0	-50.83	395.82	9.47	-41.36
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017229729	0	37	-1.0	-53.11	350.75	7.40	-45.71
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017229730	0	37	-1.0	-54.05	341.63	6.98	-47.07
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(Br)C=CC(OC)=C1F	REAL300017229731	0	38	-1.0	-49.15	340.80	5.76	-43.39
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=C(C)C=C(C#N)C=C1C	REAL300017229732	0	44	-1.0	-50.63	369.97	7.98	-42.65
CCCN(CCC(=O)[O-])S(=O)(=O)CCC(C)(C)C1CC1	REAL300017229733	0	46	-1.0	-49.36	359.68	7.11	-42.25
CCCN(CCC(=O)[O-])S(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017229734	0	38	-1.0	-49.82	344.40	7.33	-42.49
CCCN(CCC(=O)[O-])S(=O)(=O)CCCC(C)(F)F	REAL300017229735	0	39	-1.0	-53.22	334.86	5.83	-47.39
CCCN(CCC(=O)[O-])S(=O)(=O)CCCC1=CC=CC=C1	REAL300017229736	0	43	-1.0	-51.23	362.15	7.94	-43.29
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017229737	0	36	-2.0	-96.80	334.24	6.10	-90.70
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)OC(C(N)=O)=C1	REAL300017229738	0	38	-1.0	-48.12	331.22	1.13	-46.99
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(CC(=O)[O-])=CC(OC)=C1OC	REAL300017229739	0	47	-2.0	-99.73	401.35	6.87	-92.86
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC	REAL300017229740	0	40	-2.0	-96.56	349.11	6.17	-90.39
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017229741	0	36	-2.0	-117.70	325.11	6.14	-111.56
CCCC1=CC=CC=C1S(=O)(=O)N(CCC)CCC(=O)[O-]	REAL300017229742	0	43	-1.0	-49.37	350.81	8.17	-41.20
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017229743	0	43	-1.0	-49.95	357.52	6.38	-43.57
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CSC=C1C(F)F	REAL300017229744	0	34	-1.0	-49.98	315.20	5.69	-44.29
CCCN(CCC(=O)[O-])S(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017229745	0	40	-1.0	-49.55	347.07	7.23	-42.32
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)N(CC2=CC=CC=C2)N=C1C	REAL300017229746	0	50	-1.0	-46.62	403.55	8.14	-38.48
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017229747	0	39	-1.0	-54.53	332.63	6.28	-48.25
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCN2C(C)=O	REAL300017229748	0	54	-1.0	-60.86	422.62	8.07	-52.79
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CN1C	REAL300017229749	0	41	-1.0	-52.27	359.64	5.98	-46.29
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1	REAL300017229750	0	48	-1.0	-50.04	391.57	5.71	-44.33
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017229751	0	49	-1.0	-69.16	406.69	8.28	-60.88
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2CCN(C(=O)CC)C2=C1	REAL300017229752	0	48	-1.0	-56.93	396.83	7.56	-49.37
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017229753	0	41	-1.0	-48.07	346.57	5.31	-42.76
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=NN1C1CCC1	REAL300017229754	0	41	-1.0	-48.44	346.70	5.60	-42.84
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017229755	0	44	-1.0	-47.76	364.01	6.32	-41.44
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017229756	0	38	-3.0	-182.37	352.91	6.75	-175.62
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1O	REAL300017229757	0	40	-2.0	-101.22	347.97	5.53	-95.69
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017229758	0	36	-3.0	-180.08	327.08	4.95	-175.13
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017229758	1	37	-2.0	-98.41	328.65	4.21	-94.20
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017229759	0	35	-2.0	-111.72	320.66	4.32	-107.40
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)NN=C1C(=O)[O-]	REAL300017229760	0	36	-2.0	-129.43	310.67	3.82	-125.61
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1C	REAL300017229761	0	39	-2.0	-97.96	336.45	6.65	-91.31
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017229762	0	33	-2.0	-92.43	320.78	5.05	-87.38
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017229763	0	40	-1.0	-49.40	363.43	6.52	-42.88
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017229764	0	40	-1.0	-47.85	346.73	2.86	-44.99
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(Br)C=CO1	REAL300017229765	0	31	-1.0	-49.15	300.01	4.41	-44.74
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C2CCCCN12	REAL300017229766	0	41	-1.0	-51.25	342.62	5.77	-45.48
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(OC)C(F)=C1	REAL300017229767	0	38	-1.0	-45.99	341.93	5.17	-40.82
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(OC)C=C1F	REAL300017229768	0	38	-1.0	-49.11	334.22	4.99	-44.12
CCCCCOC1=CC=C(S(=O)(=O)N(CCC)CCC(=O)[O-])C=C1C(C)C	REAL300017229769	0	59	-1.0	-46.72	470.47	10.24	-36.48
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(OC)C=C1C(C)C	REAL300017229770	0	50	-1.0	-51.24	400.44	7.77	-43.47
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1OC(C)C	REAL300017229771	0	44	-1.0	-50.85	366.95	7.20	-43.65
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)SC=C1C	REAL300017229772	0	37	-1.0	-45.98	312.97	6.13	-39.85
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OC(C)C2	REAL300017229773	0	42	-1.0	-55.18	351.42	6.43	-48.75
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C(C(C)(C)C)S1	REAL300017229774	0	42	-1.0	-47.73	365.27	5.28	-42.45
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1	REAL300017229775	0	42	-1.0	-56.34	364.27	7.84	-48.50
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC(F)=C1OC	REAL300017229776	0	38	-1.0	-48.43	330.70	6.26	-42.17
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)SC(C)=C1Br	REAL300017229777	0	37	-1.0	-50.17	333.28	6.79	-43.38
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=C(C)C=C1Br	REAL300017229778	0	37	-1.0	-48.29	337.74	7.51	-40.78
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CCC2C	REAL300017229779	0	51	-1.0	-58.53	406.03	7.73	-50.80
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017229780	0	40	-1.0	-51.86	346.27	6.17	-45.69
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CC2C	REAL300017229781	0	48	-1.0	-56.28	395.46	7.24	-49.04
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CSC=C1Cl	REAL300017229782	0	31	-1.0	-50.58	296.11	4.92	-45.66
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=NN1C	REAL300017229783	0	34	-1.0	-46.05	314.17	3.76	-42.29
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017229784	0	36	-1.0	-46.07	330.22	4.82	-41.25
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C2N=CC=CN2N=C1C	REAL300017229785	0	39	-1.0	-59.74	333.40	5.11	-54.63
CCCN(CCC(=O)[O-])S(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1	REAL300017229786	0	43	-1.0	-49.11	339.22	5.47	-43.64
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017229787	0	38	-1.0	-53.69	348.16	6.12	-47.57
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=NON=C2C=C1	REAL300017229788	0	35	-1.0	-43.40	310.81	4.42	-38.98
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017229789	0	37	-1.0	-51.68	334.75	7.07	-44.61
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017229790	0	38	-1.0	-49.91	343.04	5.86	-44.05
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017229791	0	37	-1.0	-60.67	334.97	5.09	-55.58
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C2CC2)=NN1C	REAL300017229792	0	41	-1.0	-47.20	347.43	5.42	-41.78
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C=C(C)C(F)=C1C	REAL300017229793	0	43	-1.0	-44.18	342.17	7.62	-36.56
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(OC)=C1OC	REAL300017229794	0	42	-1.0	-53.00	347.47	5.56	-47.44
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017229795	0	43	-1.0	-51.78	364.33	2.86	-48.92
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(C#N)=C1	REAL300017229796	0	35	-1.0	-43.49	336.52	6.53	-36.96
CCCN(CCC(=O)[O-])S(=O)(=O)C1=COC2=CC=CC=C12	REAL300017229797	0	37	-1.0	-49.08	323.11	5.84	-43.24
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC(OC)=C1OC	REAL300017229798	0	42	-1.0	-51.68	353.68	5.92	-45.76
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=C(Br)O1	REAL300017229799	0	37	-1.0	-43.85	355.17	5.04	-38.81
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CCCC1	REAL300017229800	0	47	-1.0	-51.83	380.29	6.48	-45.35
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C#N)SC2=CC=CC=C21	REAL300017229801	0	38	-1.0	-46.41	343.80	7.40	-39.01
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1	REAL300017229802	0	40	-2.0	-95.55	368.26	6.74	-88.81
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CC1	REAL300017229803	0	41	-1.0	-51.43	347.05	5.39	-46.04
CCCN(CCC(=O)[O-])C(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017229804	0	36	-1.0	-51.31	328.04	9.61	-41.70
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017229805	0	38	-1.0	-51.49	335.26	5.21	-46.28
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017229806	0	38	-1.0	-56.59	342.88	5.87	-50.72
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017229807	0	37	-1.0	-51.95	324.55	4.80	-47.15
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C2N=NN(C)C2=CC=C1	REAL300017229808	0	39	-1.0	-65.37	336.74	4.06	-61.31
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017229809	0	34	-2.0	-89.05	326.66	5.45	-83.60
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=C(C)C=C1C	REAL300017229810	0	40	-1.0	-46.56	343.51	7.27	-39.29
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCCC(C)(C)C1	REAL300017229811	0	45	-1.0	-48.27	349.45	5.96	-42.31
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017229812	0	40	-1.0	-46.15	361.17	6.68	-39.47
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017229813	0	37	-1.0	-49.15	325.22	5.90	-43.25
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL300017229814	0	44	-1.0	-51.21	370.85	6.14	-45.07
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(C)C)=CC=C1C(C)C	REAL300017229815	0	52	-1.0	-51.67	407.72	9.64	-42.03
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017229816	0	40	-1.0	-50.39	367.24	7.50	-42.89
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(Cl)SC=C1	REAL300017229817	0	31	-1.0	-49.14	296.96	5.03	-44.11
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017229818	0	44	-1.0	-52.29	370.62	6.27	-46.02
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017229819	0	38	-1.0	-49.03	335.27	6.91	-42.12
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017229820	0	45	-1.0	-49.94	389.32	8.55	-41.39
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(C)(C)C(N)=O)C=C1	REAL300017229821	0	47	-1.0	-55.47	385.82	4.03	-51.44
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(OC)C=CC2=CC=CN=C21	REAL300017229822	0	43	-1.0	-64.56	359.49	6.90	-57.66
CCCC1=CC=CC(S(=O)(=O)N(CCC)CCC(=O)[O-])=C1	REAL300017229823	0	43	-1.0	-48.92	360.41	7.84	-41.08
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=NN1C	REAL300017229824	0	40	-1.0	-50.83	348.45	3.99	-46.84
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1C#N	REAL300017229825	0	35	-1.0	-52.25	320.57	6.14	-46.11
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C2CCCC2=NN1C	REAL300017229826	0	41	-1.0	-48.69	337.70	5.15	-43.54
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017229827	0	38	-1.0	-45.78	352.50	6.97	-38.81
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=CC=C(C(=O)OC)C=C2C=C1	REAL300017229828	0	46	-1.0	-48.85	396.65	8.53	-40.32
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=NN1C(C)(C)C	REAL300017229829	0	43	-1.0	-48.57	341.04	5.29	-43.28
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C(C)(C)C)N=C1	REAL300017229830	0	43	-1.0	-51.72	361.15	5.34	-46.38
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CNN=C1C1CCC1	REAL300017229831	0	41	-1.0	-50.38	340.66	4.64	-45.74
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C(C(F)(F)F)C(C)=C1	REAL300017229832	0	39	-1.0	-44.84	346.98	5.41	-39.43
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017229833	0	37	-1.0	-45.15	341.16	6.69	-38.46
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(CF)C=C1	REAL300017229834	0	37	-1.0	-49.17	324.01	6.45	-42.72
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017229835	0	34	-1.0	-48.40	320.70	6.01	-42.39
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017229836	0	34	-1.0	-44.66	328.02	5.75	-38.91
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCC(F)(F)CC1	REAL300017229837	0	39	-1.0	-46.80	325.65	4.93	-41.87
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017229838	0	37	-1.0	-42.86	347.92	7.05	-35.81
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017229839	0	37	-1.0	-55.28	318.34	6.89	-48.39
CCCC(=O)C1=CC=CC(S(=O)(=O)N(CCC)CCC(=O)[O-])=C1	REAL300017229840	0	45	-1.0	-61.12	380.59	7.66	-53.46
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017229841	0	45	-1.0	-50.51	361.63	8.58	-41.93
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C	REAL300017229842	0	44	-1.0	-50.96	376.24	7.31	-43.65
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017229843	0	40	-1.0	-47.60	355.56	6.61	-40.99
CCCN(CCC(=O)[O-])S(=O)(=O)N1CC2=CC=CC=C2C1	REAL300017229844	0	40	-1.0	-48.54	335.81	6.00	-42.54
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F	REAL300017229845	0	39	-1.0	-46.73	351.23	6.27	-40.46
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017229846	0	43	-1.0	-57.04	370.21	5.59	-51.45
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017229847	0	34	-1.0	-49.16	319.16	5.90	-43.26
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C2CC2)=C1	REAL300017229848	0	41	-1.0	-49.56	345.25	7.72	-41.84
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(OC)SC=C1	REAL300017229849	0	35	-1.0	-50.39	316.40	4.27	-46.12
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017229850	0	37	-1.0	-49.58	330.12	7.07	-42.51
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=C(C)S1	REAL300017229851	0	40	-1.0	-46.31	362.14	6.00	-40.31
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017229852	0	41	-1.0	-51.56	344.14	7.58	-43.98
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017229853	0	44	-1.0	-47.71	364.22	6.32	-41.39
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=NN1C(C)CC	REAL300017229854	0	43	-1.0	-46.44	354.54	5.46	-40.98
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)NC)C=C1	REAL300017229855	0	43	-1.0	-51.76	367.32	3.16	-48.60
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(S(C)(=O)=O)=CS1	REAL300017229856	0	37	-1.0	-58.74	350.45	2.15	-56.59
CCCN(CCC(=O)[O-])S(=O)(=O)N(C)C1CCCCCC1	REAL300017229857	0	48	-1.0	-50.09	363.53	6.55	-43.54
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(F)C=C1OC	REAL300017229858	0	38	-1.0	-46.52	333.43	5.71	-40.81
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CCOCC1	REAL300017229859	0	48	-1.0	-48.71	389.91	4.69	-44.02
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(C)(F)F)=C1	REAL300017229860	0	40	-1.0	-52.32	349.24	7.15	-45.17
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017229861	0	38	-1.0	-50.58	335.27	5.21	-45.37
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017229862	0	49	-1.0	-48.98	390.42	8.22	-40.76
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)S1	REAL300017229863	0	35	-1.0	-48.76	320.30	4.10	-44.66
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C=C(C)C2=CC=CN=C21	REAL300017229864	0	45	-1.0	-57.81	360.01	7.90	-49.91
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017229865	0	42	-1.0	-48.89	351.72	5.73	-43.16
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(CCF)N=C1	REAL300017229866	0	37	-1.0	-50.89	329.35	4.33	-46.56
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(COCC)=C1	REAL300017229867	0	44	-1.0	-50.26	372.95	6.32	-43.94
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017229868	0	36	-2.0	-117.61	329.64	6.18	-111.43
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1	REAL300017229869	0	36	-2.0	-104.61	335.29	6.29	-98.32
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C2=CC=CC=C2)=NN1C	REAL300017229870	0	44	-1.0	-48.77	379.28	6.87	-41.90
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017229871	0	47	-1.0	-50.57	383.00	6.57	-44.00
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017229872	0	45	-1.0	-48.67	384.70	8.47	-40.20
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1CF	REAL300017229873	0	37	-1.0	-49.26	315.03	6.66	-42.60
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(Br)C(C)=C1	REAL300017229874	0	40	-1.0	-48.02	351.17	7.23	-40.79
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL300017229875	0	37	-1.0	-47.53	333.89	4.44	-43.09
CCCN(CCC(=O)[O-])S(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017229876	0	38	-1.0	-49.80	348.42	7.42	-42.38
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=C(SC(C(=O)OC)=C2)S1	REAL300017229877	0	40	-1.0	-47.77	381.52	6.87	-40.90
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017229878	0	34	-1.0	-46.48	324.57	6.49	-39.99
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017229879	0	36	-1.0	-43.88	334.14	4.84	-39.04
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017229880	0	39	-1.0	-53.05	348.65	6.69	-46.36
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017229881	0	39	-1.0	-55.41	349.40	6.74	-48.67
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C2=CC=CC=C21	REAL300017229882	0	43	-1.0	-53.93	355.07	8.60	-45.33
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(OC)C=CC(Br)=C1F	REAL300017229883	0	38	-1.0	-47.43	346.29	6.63	-40.80
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017229884	0	41	-1.0	-52.07	353.95	6.00	-46.07
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)C(=O)N2C	REAL300017229885	0	48	-1.0	-50.39	400.61	7.15	-43.24
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017229886	0	34	-1.0	-51.07	320.58	6.17	-44.90
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(S(C)(=O)=O)=C(C)O1	REAL300017229887	0	40	-1.0	-61.11	360.23	1.94	-59.17
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1=CC=CC=C1	REAL300017229888	0	44	-1.0	-55.72	373.09	6.77	-48.95
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017229889	0	40	-1.0	-48.97	370.46	3.09	-45.88
CCCN(CCC(=O)[O-])S(=O)(=O)C=CC1=CC=C(F)C=C1	REAL300017229890	0	38	-1.0	-46.26	336.56	6.97	-39.29
CCCN(CCC(=O)[O-])S(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017229891	0	38	-1.0	-47.29	351.45	7.52	-39.77
CCCN(CCC(=O)[O-])S(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017229892	0	38	-1.0	-45.97	351.45	7.53	-38.44
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017229893	0	38	-1.0	-50.13	340.34	6.97	-43.16
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCCCC1C(=O)OC	REAL300017229894	0	45	-1.0	-50.00	353.34	6.22	-43.78
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C	REAL300017229895	0	56	-1.0	-48.26	425.67	9.81	-38.45
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1	REAL300017229896	0	37	-1.0	-55.64	341.46	6.45	-49.19
CCCN(CCC(=O)[O-])S(=O)(=O)C(C)=CC1=CC=C(OC)C=C1	REAL300017229897	0	45	-1.0	-49.63	373.86	6.72	-42.91
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C=CC(=O)OC)C=C1	REAL300017229898	0	44	-1.0	-49.51	382.76	7.54	-41.97
CCCN(CCC(=O)[O-])S(=O)(=O)C1=NNC(C(=O)OCC)=C1	REAL300017229899	0	40	-1.0	-49.40	356.87	3.47	-45.93
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OCC)=N[N-]1	REAL300017229899	1	39	-2.0	-97.26	355.09	3.38	-93.88
CCCN(CCC(=O)[O-])S(=O)(=O)C1=N[N-]C(C(=O)OCC)=C1	REAL300017229899	1	39	-2.0	-97.24	355.19	3.37	-93.87
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(OC)C(OC)=CS1	REAL300017229900	0	39	-1.0	-52.32	345.38	3.61	-48.71
CCCN(CCC(=O)[O-])C(=O)N1C[C@H]2CC[C@@](C)(C1)C2(C)C	REAL300017229901	0	51	-1.0	-41.58	348.82	9.25	-32.33
CCCN(CCC(=O)[O-])S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL300017229902	0	46	-1.0	-48.92	353.49	5.95	-42.97
CCCN(CCC(=O)[O-])S(=O)(=O)N(C)CCC1=CC=CC=C1	REAL300017229903	0	45	-1.0	-48.85	374.31	7.38	-41.47
CCCN(CCC(=O)[O-])C(=O)N(C1=CC=CC=C1)C1=CC=CC=C1	REAL300017229904	0	45	-1.0	-54.71	344.61	11.32	-43.39
CCCN(CCC(=O)[O-])C(=O)N1CCC(CC2=CC=CC=C2)CC1	REAL300017229905	0	51	-1.0	-54.31	383.90	11.18	-43.13
CCCN(CCC(=O)[O-])C(=O)N1CCN(C(=O)OC(C)(C)C)CC1	REAL300017229906	0	52	-1.0	-41.54	387.45	7.73	-33.81
CCCN(CCC(=O)[O-])C(=O)N1CCC(C(=O)OC)CC1	REAL300017229907	0	44	-1.0	-56.22	338.78	7.67	-48.55
CCCN(CCC(=O)[O-])C(=O)N(C)C1CCS(=O)(=O)C1	REAL300017229908	0	41	-1.0	-61.98	324.82	3.62	-58.36
CCCN(CCC(=O)[O-])C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C	REAL300017229909	0	53	-1.0	-53.59	398.50	8.58	-45.01
CCCN(CCC(=O)[O-])C(=O)N1CCOC(C(=O)OC)C1	REAL300017229910	0	42	-1.0	-54.00	332.14	5.99	-48.01
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC(Br)=C1OC	REAL300017229911	0	38	-1.0	-48.24	344.91	6.83	-41.41
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017229912	0	38	-1.0	-49.23	341.28	6.64	-42.59
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017229913	0	38	-1.0	-46.91	341.51	5.27	-41.64
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL300017229914	0	40	-1.0	-50.07	337.06	5.50	-44.57
CCCN(CCC(=O)[O-])C(=O)N1CCC(OC(C)=O)CC1	REAL300017229915	0	44	-1.0	-53.70	339.95	7.91	-45.79
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C=CN2C	REAL300017229916	0	41	-1.0	-54.01	349.70	7.41	-46.60
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017229917	0	37	-1.0	-53.29	323.70	6.85	-46.44
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017229918	0	43	-1.0	-48.85	374.89	6.11	-42.74
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017229919	0	31	-1.0	-43.31	321.11	5.73	-37.58
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL300017229920	0	34	-1.0	-47.64	312.10	3.57	-44.07
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)N(C2=CC=CC=C2)N=C1C	REAL300017229921	0	47	-1.0	-52.51	382.66	7.80	-44.71
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=C2C(=C1)C(C)(C)C(=O)N2C	REAL300017229922	0	51	-1.0	-49.51	414.35	7.54	-41.97
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017229923	0	37	-1.0	-42.49	351.42	7.01	-35.48
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017229924	0	39	-1.0	-49.24	348.64	6.31	-42.93
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL300017229925	0	42	-1.0	-55.21	350.49	5.06	-50.15
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017229926	0	45	-1.0	-53.26	386.44	8.54	-44.72
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1C(C)(F)F	REAL300017229927	0	40	-1.0	-56.47	334.87	7.43	-49.04
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017229928	0	39	-1.0	-54.57	350.91	4.22	-50.35
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017229929	0	35	-1.0	-49.25	332.03	4.51	-44.74
CCCN(CCC(=O)[O-])C(=O)N1CCCC(OC(C)=O)C1	REAL300017229930	0	44	-1.0	-62.23	341.19	7.83	-54.40
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=NN1COC	REAL300017229931	0	38	-1.0	-49.58	332.31	1.95	-47.63
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C=C1C	REAL300017229932	0	36	-1.0	-47.85	316.96	4.76	-43.09
C=C(C)COC1=CC=CC(S(=O)(=O)N(CCC)CCC(=O)[O-])=C1	REAL300017229933	0	45	-1.0	-53.59	379.70	7.25	-46.34
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(CC)N=C1C1CC1	REAL300017229934	0	44	-1.0	-51.41	368.59	6.26	-45.15
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C=CC2=NSN=C21	REAL300017229935	0	38	-1.0	-58.51	326.89	4.71	-53.80
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017229936	0	40	-1.0	-47.11	358.61	8.40	-38.71
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCC(OC(C)=O)C1	REAL300017229937	0	42	-1.0	-49.34	354.00	4.75	-44.59
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017229938	0	44	-1.0	-48.71	386.94	9.56	-39.15
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(CC)=C1	REAL300017229939	0	40	-1.0	-45.59	355.06	7.50	-38.09
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=NN1C1CCCC1	REAL300017229940	0	47	-1.0	-46.79	381.43	6.77	-40.02
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CS1	REAL300017229941	0	31	-1.0	-46.08	305.32	5.16	-40.92
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(CCOC)=CC=C1OC	REAL300017229942	0	48	-1.0	-52.36	397.32	6.09	-46.27
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017229943	0	40	-1.0	-51.31	354.76	8.60	-42.71
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C2COCCC2=NN1C	REAL300017229944	0	42	-1.0	-47.05	341.10	3.15	-43.90
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1C1CC1	REAL300017229945	0	41	-1.0	-48.66	330.34	7.34	-41.32
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCC(C)(C)CC1	REAL300017229946	0	45	-1.0	-47.92	348.58	5.72	-42.20
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCC(COC(C)=O)CC1	REAL300017229947	0	48	-1.0	-52.32	390.14	6.34	-45.98
CCCN(CCC(=O)[O-])S(=O)(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)OC	REAL300017229948	0	48	-1.0	-58.85	405.51	6.03	-52.82
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017229949	0	44	-1.0	-50.06	357.47	3.34	-46.72
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)N=C1C	REAL300017229950	0	40	-1.0	-47.67	339.86	3.13	-44.54
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=CN=C1OC	REAL300017229951	0	40	-1.0	-48.83	340.00	3.62	-45.21
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017229952	0	49	-1.0	-48.78	397.90	6.01	-42.77
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CN=C1OC	REAL300017229953	0	37	-1.0	-46.74	335.29	3.47	-43.27
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL300017229954	0	40	-1.0	-46.99	343.37	3.00	-43.99
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL300017229955	0	43	-1.0	-46.45	364.05	5.73	-40.72
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C(C)C)N=C1C	REAL300017229956	0	43	-1.0	-50.04	363.74	5.40	-44.64
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017229957	0	33	-1.0	-53.69	323.65	3.65	-50.04
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C#N)C=CS1	REAL300017229958	0	32	-1.0	-49.87	304.27	4.96	-44.91
CCCN(CCC(=O)[O-])S(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017229959	0	38	-1.0	-47.42	361.12	7.84	-39.58
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=NN1C(C)C	REAL300017229960	0	40	-1.0	-47.55	341.16	4.95	-42.60
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C(C(=O)OC)C(C)=C1	REAL300017229961	0	42	-1.0	-46.87	362.83	4.95	-41.92
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL300017229962	0	37	-1.0	-56.28	336.99	7.73	-48.55
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=NN1CC1CC1	REAL300017229963	0	41	-1.0	-45.99	341.41	5.72	-40.27
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017229964	0	41	-1.0	-52.40	353.91	6.76	-45.64
CCCN(CCC(=O)[O-])S(=O)(=O)CC1=CC(OC)=NO1	REAL300017229965	0	37	-1.0	-51.32	327.09	1.95	-49.37
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCC2=CC=CN=C21	REAL300017229966	0	39	-1.0	-50.22	328.27	5.93	-44.29
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)N(C(C)C)N=C1	REAL300017229967	0	43	-1.0	-51.90	363.36	5.48	-46.42
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017229968	0	41	-1.0	-49.89	355.90	7.81	-42.08
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CN=CC(C(F)F)=C1	REAL300017229969	0	36	-1.0	-48.49	323.40	4.66	-43.83
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=CC=C2C)C=C1	REAL300017229970	0	48	-1.0	-48.77	404.81	9.19	-39.58
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017229971	0	41	-1.0	-51.14	357.54	7.86	-43.28
CCCN(CCC(=O)[O-])C(=O)N1CCC(C(F)(F)F)CC1	REAL300017229972	0	41	-1.0	-53.67	322.98	8.09	-45.58
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CNC2=CC(Cl)=CC=C21	REAL300017229973	0	38	-1.0	-53.54	343.59	6.01	-47.53
CCCN(CCC(=O)[O-])C(=O)N1CC=C(Br)CC1	REAL300017229974	0	36	-1.0	-51.56	299.15	7.59	-43.97
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017229975	0	37	-1.0	-51.93	330.72	6.49	-45.44
CCCN(CCC(=O)[O-])S(=O)(=O)N(C)C1CCS(=O)(=O)C1	REAL300017229976	0	42	-1.0	-52.74	352.24	1.39	-51.35
CCCN(CCC(=O)[O-])S(=O)(=O)N1CC2CCC(C1)O2	REAL300017229977	0	41	-1.0	-47.51	327.70	3.76	-43.75
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCC(C#N)CC1	REAL300017229978	0	40	-1.0	-52.13	333.20	5.04	-47.09
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017229979	0	43	-2.0	-107.01	367.38	7.93	-99.08
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017229980	0	41	-1.0	-53.93	352.99	8.00	-45.93
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C(Cl)=C1Cl	REAL300017229981	0	37	-1.0	-49.31	343.06	7.38	-41.93
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017229982	0	38	-1.0	-47.56	340.87	5.26	-42.30
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017229983	0	41	-1.0	-50.59	360.79	6.58	-44.01
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C=C1C(F)F	REAL300017229984	0	41	-1.0	-48.30	344.38	5.97	-42.33
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(F)(F)F)=CN=C1OC	REAL300017229985	0	40	-1.0	-46.94	357.68	3.97	-42.97
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C2=CC=CN=C21	REAL300017229986	0	42	-1.0	-54.91	350.25	7.32	-47.59
CCCN(CCC(=O)[O-])C(=O)N1CC(OCC2=CC=CC=C2)C1	REAL300017229987	0	46	-1.0	-54.31	368.67	8.72	-45.59
CCCN(CCC(=O)[O-])C(=O)N1CC(NC(=O)OC(C)(C)C)C1	REAL300017229988	0	49	-1.0	-49.66	381.50	5.56	-44.10
CCCN(CCC(=O)[O-])C(=O)N1CCC(COC(C)=O)CC1	REAL300017229989	0	47	-1.0	-57.14	362.68	8.75	-48.39
CCCN(CCC(=O)[O-])C(=O)N1CCCC(C(=O)OC)C1	REAL300017229990	0	44	-1.0	-53.72	340.46	7.61	-46.11
CCCN(CCC(=O)[O-])S(=O)(=O)N1CC=C(Br)CC1	REAL300017229991	0	37	-1.0	-47.82	325.37	5.19	-42.63
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(CC)OC(C(=O)[O-])=C1	REAL300017229992	0	39	-2.0	-111.21	339.19	5.78	-105.43
CCCN(CCC(=O)[O-])S(=O)(=O)N1CCC(F)(F)C1	REAL300017229993	0	36	-1.0	-48.96	310.88	4.04	-44.92
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC=C1OC(C)C	REAL300017229994	0	47	-1.0	-52.68	380.81	7.76	-44.92
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)SC(Cl)=C1	REAL300017229995	0	34	-1.0	-47.14	315.98	5.85	-41.29
CCCN(CCC(=O)[O-])S(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21	REAL300017229996	0	41	-1.0	-53.89	365.84	6.50	-47.39
CCCN(CCC(=O)[O-])S(=O)(=O)C1=C2CCCCN2N=C1	REAL300017229997	0	41	-1.0	-48.40	336.45	4.79	-43.61
CCN1C=C(S(=O)(=O)NCC2=CC(C(=O)[O-])=CC=N2)C=C1C(=O)[O-]	REAL300017229998	0	37	-2.0	-107.10	346.48	4.02	-103.08
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1=CC(C(=O)[O-])=CC=N1	REAL300017229999	0	42	-2.0	-100.61	372.29	5.91	-94.70
O=C([O-])C1=CC=NC(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCCC3)=C1	REAL300017230000	0	43	-2.0	-101.83	374.06	6.48	-95.35
CC1=CC=C(CS(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1F	REAL300017239911	0	36	-1.0	-51.05	322.01	6.25	-44.80
N#CCC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017239912	0	34	-1.0	-54.26	313.21	6.12	-48.14
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC(F)=C1F	REAL300017239913	0	36	-1.0	-50.50	337.08	5.54	-44.96
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC3=C4C(=C1)CC(=O)N4CCC3)C2	REAL300017239914	0	42	-1.0	-52.86	355.75	6.24	-46.62
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)N1CCC3(CCCCC3)CC1)C2	REAL300017239915	0	48	-1.0	-50.60	358.74	6.44	-44.16
CC1=NC2=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=CC=C2C=C1	REAL300017239916	0	38	-1.0	-58.95	330.70	6.37	-52.58
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-])C2	REAL300017239917	0	38	-1.0	-54.86	334.86	6.92	-47.94
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CN(C3CCOCC3)N=C1)C2	REAL300017239918	0	41	-1.0	-50.78	348.63	3.33	-47.45
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017239919	0	44	-1.0	-54.74	391.18	6.17	-48.57
N#CC1=CC(F)=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1Br	REAL300017239920	0	31	-1.0	-47.73	315.60	5.97	-41.76
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CC1CCC(F)CC1)C2	REAL300017239921	0	39	-1.0	-50.30	319.87	6.16	-44.14
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1Cl	REAL300017239922	0	33	-1.0	-48.97	306.83	5.90	-43.07
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C3CCC(=O)C3=C1)C2	REAL300017239923	0	36	-1.0	-67.03	319.15	5.83	-61.20
CC1=CSC(C2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=C2)=N1	REAL300017239924	0	39	-1.0	-50.69	356.44	6.48	-44.21
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1F	REAL300017239925	0	36	-1.0	-56.65	345.35	5.99	-50.66
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017239926	0	39	-1.0	-52.19	349.51	6.32	-45.87
CC1=C(Br)C=CC=C1CS(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017239927	0	36	-1.0	-48.21	328.90	6.63	-41.58
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CC1=CC(F)=CC=C1Cl)C2	REAL300017239928	0	33	-1.0	-49.57	314.97	6.06	-43.51
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC(Cl)=CC(Br)=C1)C2	REAL300017239929	0	30	-1.0	-47.20	309.49	5.93	-41.27
CC1=CC(C(N)=O)=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017239930	0	37	-1.0	-55.06	326.23	2.45	-52.61
CCCCCCCCOC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017239931	0	55	-1.0	-48.27	451.29	9.87	-38.40
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017239932	0	45	-1.0	-61.56	381.36	7.14	-54.42
CCC1CCN(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)CC1	REAL300017239933	0	41	-1.0	-50.34	328.86	5.22	-45.12
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CCC1=CC=C(F)C=C1)C2	REAL300017239934	0	36	-1.0	-49.25	323.06	6.40	-42.85
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CCC1=CC=CC=C1F)C2	REAL300017239935	0	36	-1.0	-50.79	320.78	6.55	-44.24
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CCC1=CC=CC=C1Cl)C2	REAL300017239936	0	36	-1.0	-50.10	329.08	6.93	-43.17
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017239937	0	34	-1.0	-47.61	324.35	5.52	-42.09
COC1=CC2=C(C=C1S(=O)(=O)N1C[C@@H]3C[C@]3(C(=O)[O-])C1)C(=O)NCCC2	REAL300017239938	0	45	-1.0	-50.85	371.97	3.72	-47.13
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)S2)C1	REAL300017239939	0	41	-1.0	-55.85	361.79	5.26	-50.59
CC1=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)SC2=CC=C(C#N)C=C12	REAL300017239940	0	37	-1.0	-51.57	347.44	7.31	-44.26
COC1CCN(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)CC1	REAL300017239941	0	39	-1.0	-47.60	321.75	2.99	-44.61
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CC1=CC(F)=CC=C1Br)C2	REAL300017239942	0	33	-1.0	-49.18	318.22	6.18	-43.00
CCC(C)OC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017239943	0	43	-1.0	-57.07	360.73	6.53	-50.54
CC(CC(F)(F)F)CS(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017239944	0	35	-1.0	-51.74	305.29	5.23	-46.51
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=C([N+](=O)[O-])C3=CC=CN=C3C=C1)C2	REAL300017239945	0	37	-1.0	-53.49	337.93	6.67	-46.82
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)=C2)=N1	REAL300017239946	0	42	-1.0	-49.56	351.22	4.21	-45.35
COC1=CC(F)=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017239947	0	34	-1.0	-57.73	304.36	4.71	-53.02
COC(=O)C1=C(C)C=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)O1	REAL300017239948	0	36	-1.0	-50.86	327.65	4.38	-46.48
CCC1=NC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CN1CC1CC1	REAL300017239949	0	43	-1.0	-57.25	368.64	6.97	-50.28
CC(=O)N1CC2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=C2C1	REAL300017239950	0	41	-1.0	-57.59	354.69	5.44	-52.15
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CN=C(C3CC3)S1)C2	REAL300017239951	0	33	-1.0	-48.17	309.47	4.47	-43.70
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CN=C3NC=C(Br)C=C13)C2	REAL300017239952	0	33	-1.0	-65.54	319.76	4.64	-60.90
CCCOC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1C(C)C	REAL300017239953	0	49	-1.0	-47.68	402.34	8.02	-39.66
CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(C)=C1[N+](=O)[O-]	REAL300017239954	0	38	-1.0	-51.78	325.89	6.98	-44.80
CN1N=CC(C2CC2)=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017239955	0	37	-1.0	-46.73	315.59	4.78	-41.95
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1)C2	REAL300017239956	0	43	-1.0	-55.77	371.27	7.15	-48.62
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(OCC3=CC=CC=C3)C(F)=C1)C2	REAL300017239957	0	44	-1.0	-50.70	388.84	8.15	-42.55
COC(CS(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300017239958	0	40	-1.0	-51.07	354.28	5.54	-45.53
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC3=C4C(=C1)CCC(=O)N4CC3)C2	REAL300017239959	0	42	-1.0	-51.80	355.13	6.40	-45.40
COC(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1Cl	REAL300017239960	0	38	-1.0	-50.63	353.24	3.70	-46.93
COC(=O)C1=CC=CC2=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=CC=C12	REAL300017239961	0	42	-1.0	-55.79	356.90	7.40	-48.39
COC(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1C	REAL300017239962	0	41	-1.0	-51.89	356.09	3.89	-48.00
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CC1(C(F)F)CCCC1)C2	REAL300017239963	0	39	-1.0	-48.58	318.92	6.25	-42.33
CCOC1(CS(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)CCOCC1	REAL300017239964	0	44	-1.0	-51.35	347.65	3.77	-47.58
CCOC(CS(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1)C1CC1	REAL300017239965	0	40	-1.0	-51.55	335.18	5.47	-46.08
COC(=O)C1=CC(F)=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1F	REAL300017239966	0	36	-1.0	-56.82	335.03	5.54	-51.28
CC(=O)N1CCC2=CC(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)=C(Cl)C=C21	REAL300017239967	0	41	-1.0	-61.32	355.99	6.30	-55.02
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017239968	0	33	-1.0	-49.04	311.86	3.44	-45.60
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC(SC3=CC=CC=C3)=C1)C2	REAL300017239969	0	41	-1.0	-48.57	371.49	9.06	-39.51
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017239970	0	33	-1.0	-44.27	304.39	6.07	-38.20
CC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1Br	REAL300017239971	0	33	-1.0	-51.86	297.75	5.95	-45.91
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017239972	0	36	-1.0	-52.92	329.33	5.81	-47.11
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CN(C3CCOC3)N=C1)C2	REAL300017239973	0	38	-1.0	-50.65	328.41	2.76	-47.89
COC1=CC(Br)=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017239974	0	34	-1.0	-50.87	322.25	4.72	-46.15
COC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017239975	0	36	-1.0	-51.88	326.88	5.54	-46.34
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017239976	0	36	-1.0	-46.20	316.36	6.44	-39.76
COCCN1C=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=N1	REAL300017239977	0	37	-1.0	-51.73	329.96	2.62	-49.11
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017239978	0	43	-1.0	-50.74	361.37	6.32	-44.42
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(OCC(F)F)C=C1)C2	REAL300017239979	0	37	-1.0	-53.76	335.31	5.49	-48.27
CCCCCCCCN1N=C(C)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1C	REAL300017239980	0	57	-1.0	-55.45	458.02	9.34	-46.11
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1)C2	REAL300017239981	0	38	-1.0	-51.50	344.86	7.00	-44.50
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(F)C(Br)=C1)C2	REAL300017239982	0	30	-1.0	-46.46	298.36	5.46	-41.00
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CC1=CC=C(F)C=C1F)C2	REAL300017239983	0	33	-1.0	-47.27	307.02	5.64	-41.63
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C3CCS(=O)(=O)C3=C1)C2	REAL300017239984	0	37	-1.0	-60.77	334.91	2.87	-57.90
CCN1C(=O)OC2=CC(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)=CC=C21	REAL300017239985	0	39	-1.0	-51.24	346.23	5.97	-45.27
CC1=C(Br)C=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017239986	0	33	-1.0	-47.80	295.47	5.94	-41.86
COCC1=CC=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017239987	0	37	-1.0	-48.11	309.60	4.62	-43.49
COC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1Br	REAL300017239988	0	34	-1.0	-49.75	321.27	4.77	-44.98
CS(=O)(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C(Cl)S1	REAL300017239989	0	33	-1.0	-54.31	335.69	1.99	-52.32
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CN(CC(F)(F)F)N=C1)C2	REAL300017239990	0	33	-1.0	-54.83	314.17	4.07	-50.76
CC1(C)CC2=CC(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)=CC=C2O1	REAL300017239991	0	41	-1.0	-49.43	348.70	6.19	-43.24
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1F	REAL300017239992	0	38	-1.0	-49.86	350.32	1.57	-48.29
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1F	REAL300017239993	0	41	-1.0	-49.21	371.79	2.47	-46.74
CCC(=O)NCC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1OC	REAL300017239994	0	47	-1.0	-53.08	401.78	4.13	-48.95
CCC1=CC=C(CS(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017239995	0	39	-1.0	-51.14	336.31	7.19	-43.95
COC1=CC=C(Br)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017239996	0	34	-1.0	-50.98	308.93	4.69	-46.29
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(OCC3CCOC3)C(F)=C1)C2	REAL300017239997	0	45	-1.0	-56.33	385.10	5.24	-51.09
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017239998	0	39	-1.0	-54.59	353.04	3.38	-51.21
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C3N=C(Cl)SC3=C1)C2	REAL300017239999	0	32	-1.0	-49.81	319.77	4.70	-45.11
CC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1Br	REAL300017240000	0	35	-1.0	-55.83	327.48	5.88	-49.95
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC(C(F)F)=C1)C2	REAL300017240206	0	33	-1.0	-51.29	303.07	5.83	-45.46
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C2	REAL300017240207	0	33	-1.0	-45.86	325.77	6.52	-39.34
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C2	REAL300017240208	0	33	-1.0	-49.48	313.18	6.03	-43.45
CC1=CC(Br)=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240209	0	33	-1.0	-48.81	313.01	6.29	-42.52
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240210	0	41	-1.0	-56.97	350.11	3.53	-53.44
CSC1=CC=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240211	0	34	-1.0	-61.31	300.69	5.57	-55.74
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240212	0	41	-1.0	-63.02	354.92	5.04	-57.98
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C2	REAL300017240213	0	42	-1.0	-64.27	363.75	4.30	-59.97
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1)C2	REAL300017240214	0	36	-1.0	-50.10	350.67	3.14	-46.96
COC1=C(F)C=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017240215	0	36	-1.0	-47.18	333.82	5.84	-41.34
COC(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017240216	0	40	-1.0	-48.91	361.41	4.27	-44.64
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(N3CCOC3=O)C([N+](=O)[O-])=C1)C2	REAL300017240217	0	41	-1.0	-63.85	369.84	6.80	-57.05
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(OC)=C1	REAL300017240218	0	40	-1.0	-50.03	349.10	5.42	-44.61
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240219	0	33	-1.0	-44.24	304.37	6.09	-38.15
CC1=CC(C)=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017240220	0	38	-1.0	-46.40	319.04	6.52	-39.88
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CC1=CC=CC3=CC=CN=C31)C2	REAL300017240221	0	38	-1.0	-57.97	333.23	6.24	-51.73
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1CCS(=O)(=O)CC1)C2	REAL300017240222	0	36	-1.0	-55.43	309.74	1.12	-54.31
CN1C(=O)N(C)C2=CC(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)=CC=C21	REAL300017240223	0	40	-1.0	-55.90	351.28	5.72	-50.18
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(N3C=NN=N3)C=C1)C2	REAL300017240224	0	35	-1.0	-51.18	319.75	4.97	-46.21
COC1=CC(F)=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(F)=C1	REAL300017240225	0	34	-1.0	-50.12	307.79	4.59	-45.53
CCOC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(C)=C1	REAL300017240226	0	40	-1.0	-58.12	330.03	5.50	-52.62
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240227	0	38	-1.0	-52.59	347.49	1.13	-51.46
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240228	0	39	-1.0	-57.43	333.66	6.55	-50.88
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC=C1OC(F)F)C2	REAL300017240229	0	34	-1.0	-60.09	307.73	4.90	-55.19
CSC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240230	0	34	-1.0	-48.73	311.15	5.96	-42.77
CCCOC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240231	0	42	-1.0	-49.53	369.09	7.32	-42.21
CCC(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240232	0	40	-1.0	-55.76	347.61	4.65	-51.11
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C2	REAL300017240233	0	36	-1.0	-64.34	332.96	6.57	-57.77
CCN(CC1=CC=CC=C1)S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240234	0	41	-1.0	-49.36	342.39	6.76	-42.60
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(Cl)N=C1Cl)C2	REAL300017240235	0	29	-1.0	-50.23	289.05	3.82	-46.41
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC3=C1OCCO3)C2	REAL300017240236	0	36	-1.0	-50.50	304.43	4.29	-46.21
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC3=NC=CC=C31)C2	REAL300017240237	0	35	-1.0	-58.71	300.71	4.93	-53.78
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC3=CC=C(OC(F)F)C=C3CC1)C2	REAL300017240238	0	42	-1.0	-50.85	363.50	6.91	-43.94
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC(F)=C1F)C2	REAL300017240239	0	30	-1.0	-54.83	281.43	5.14	-49.69
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC(Br)=CC=C1F)C2	REAL300017240240	0	30	-1.0	-50.25	295.11	5.38	-44.87
CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1C(F)(F)F	REAL300017240241	0	36	-1.0	-53.12	325.78	6.32	-46.80
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CSC(C3=CC=C(F)C=C3)=N1)C2	REAL300017240242	0	36	-1.0	-56.26	344.32	5.54	-50.72
CC1=NN(C)C2=NC=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=C12	REAL300017240243	0	38	-1.0	-52.85	337.78	4.52	-48.33
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CC1=CC=C(Br)C=C1F)C2	REAL300017240244	0	33	-1.0	-47.23	321.91	6.19	-41.04
CC1=NOC2=NC=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=C12	REAL300017240245	0	34	-1.0	-57.64	311.24	1.77	-55.87
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(CCCCl)C=C1)C2	REAL300017240246	0	39	-1.0	-49.78	352.50	7.79	-41.99
COCC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240247	0	37	-1.0	-51.14	325.95	4.68	-46.46
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C2	REAL300017240248	0	32	-1.0	-48.35	307.76	6.05	-42.30
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C(C(=O)OC)S1	REAL300017240249	0	39	-1.0	-59.02	369.36	6.01	-53.01
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240250	0	36	-1.0	-55.93	322.36	6.82	-49.11
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CC1=CC=CC=C1Cl)C2	REAL300017240251	0	33	-1.0	-52.60	308.79	5.97	-46.63
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(N3CCCS3(=O)=O)C=C1)C2	REAL300017240252	0	42	-1.0	-64.74	368.10	3.30	-61.44
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C2	REAL300017240253	0	37	-1.0	-50.96	340.57	5.47	-45.49
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC(Br)=CC=C1Cl)C2	REAL300017240254	0	30	-1.0	-47.31	299.66	5.78	-41.53
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)=CN=C21	REAL300017240255	0	38	-1.0	-49.29	340.72	2.26	-47.03
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240256	0	35	-2.0	-100.94	307.88	5.86	-95.08
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1Br	REAL300017240257	0	32	-2.0	-95.45	315.59	6.00	-89.45
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240258	0	39	-2.0	-93.10	355.88	4.09	-89.01
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240259	0	40	-2.0	-100.98	355.75	6.50	-94.48
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240260	0	39	-2.0	-102.31	346.59	5.98	-96.33
COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1CC(=O)[O-]	REAL300017240261	0	39	-2.0	-100.98	349.81	5.66	-95.32
CC1=CC(C)=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017240262	0	38	-2.0	-97.98	320.08	6.42	-91.56
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240263	0	36	-2.0	-98.86	314.47	4.03	-94.83
COC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC(C(=O)[O-])=C1OC	REAL300017240264	0	40	-2.0	-99.98	357.07	5.38	-94.60
O=C([O-])C1CC(=O)N(C2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=C2)C1	REAL300017240265	0	43	-2.0	-92.18	375.62	6.65	-85.53
CCOC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017240266	0	39	-2.0	-104.55	348.48	6.51	-98.04
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C(Br)S1	REAL300017240267	0	29	-2.0	-99.24	299.24	4.78	-94.46
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CS1	REAL300017240268	0	29	-2.0	-124.16	291.61	4.38	-119.78
CC1=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C(C(=O)[O-])O1	REAL300017240269	0	32	-2.0	-104.12	296.72	4.49	-99.63
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC2=C1OCCO2	REAL300017240270	0	38	-2.0	-103.71	341.92	5.29	-98.42
O=C([O-])CCCOC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1F	REAL300017240271	0	42	-2.0	-108.19	379.56	6.61	-101.58
O=C([O-])COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1Cl	REAL300017240272	0	36	-2.0	-101.98	346.27	6.24	-95.74
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1OCC(=O)[O-]	REAL300017240273	0	39	-2.0	-106.83	350.97	6.35	-100.48
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1OCCCC(=O)[O-]	REAL300017240274	0	45	-2.0	-104.63	393.42	7.28	-97.35
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC(Cl)=C1Cl	REAL300017240275	0	32	-2.0	-91.96	326.44	6.42	-85.54
O=C([O-])C1=CC(Cl)=C(Cl)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240276	0	32	-2.0	-90.30	322.26	6.36	-83.94
O=C([O-])C1=CC(Br)=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)S1	REAL300017240277	0	29	-2.0	-92.81	306.90	5.43	-87.38
CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(C)=C1C(=O)[O-]	REAL300017240278	0	38	-2.0	-110.46	324.34	6.60	-103.86
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240279	0	35	-2.0	-98.57	302.59	5.82	-92.75
O=C([O-])C1=CC(Br)=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240280	0	32	-2.0	-101.71	320.06	6.18	-95.53
O=C([O-])C1=CC(F)=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240281	0	32	-2.0	-100.93	305.17	5.64	-95.29
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(Cl)=C1	REAL300017240282	0	32	-2.0	-94.77	305.39	5.83	-88.94
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1F	REAL300017240283	0	32	-2.0	-114.62	304.34	5.40	-109.22
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240284	0	35	-2.0	-101.90	316.61	6.25	-95.65
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC(Cl)=C1F	REAL300017240285	0	32	-2.0	-94.28	319.47	6.10	-88.18
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC(F)=C1Cl	REAL300017240286	0	32	-2.0	-91.57	317.12	6.01	-85.56
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1F	REAL300017240287	0	35	-2.0	-95.30	323.18	6.23	-89.07
CCOC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1F	REAL300017240288	0	39	-1.0	-50.13	352.55	6.40	-43.73
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC3=C(C=C1[N+](=O)[O-])OCCO3)C2	REAL300017240289	0	38	-1.0	-69.58	335.09	5.91	-63.67
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC(F)=CC=C1Cl)C2	REAL300017240290	0	30	-1.0	-47.76	284.75	5.22	-42.54
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240291	0	49	-1.0	-55.50	372.68	7.43	-48.07
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C2	REAL300017240292	0	33	-1.0	-50.94	320.86	6.63	-44.31
N#CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(Cl)=C1	REAL300017240293	0	31	-1.0	-50.28	297.77	5.67	-44.61
CC(=O)NC1=CC(F)=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1Cl	REAL300017240294	0	37	-1.0	-55.44	345.30	4.60	-50.84
CC1CC2=CC(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)=CC=C2O1	REAL300017240295	0	38	-1.0	-57.86	327.91	5.44	-52.42
COC1=CC(Cl)=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1Cl	REAL300017240296	0	34	-1.0	-48.50	323.81	5.02	-43.48
CCC1=CC=CC(CC)=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240297	0	42	-1.0	-55.20	321.31	7.84	-47.36
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240298	0	42	-1.0	-52.26	349.28	3.52	-48.74
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CS1	REAL300017240299	0	33	-1.0	-49.27	318.77	4.47	-44.80
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240300	0	39	-1.0	-55.98	356.54	7.90	-48.08
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(OC3=CC=CC(Cl)=C3)C=C1)C2	REAL300017240301	0	41	-1.0	-48.34	375.06	8.37	-39.97
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CSC(C3=CC=CC=C3)=N1)C2	REAL300017240302	0	36	-1.0	-50.49	336.94	5.74	-44.75
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CSC(C3=CC=C(Cl)C=C3)=N1)C2	REAL300017240303	0	36	-1.0	-56.25	354.64	5.99	-50.26
COC(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1C	REAL300017240304	0	39	-1.0	-53.60	326.95	5.94	-47.66
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)C2	REAL300017240305	0	32	-1.0	-48.46	319.82	6.31	-42.15
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240306	0	34	-1.0	-46.95	322.70	5.62	-41.33
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240307	0	42	-1.0	-56.73	349.45	5.44	-51.29
CCOC(=O)N1CCC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)CC1	REAL300017240308	0	44	-1.0	-49.23	361.52	4.71	-44.52
CC1=NC(C2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=C2)=CO1	REAL300017240309	0	39	-1.0	-52.31	346.60	4.08	-48.23
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C2	REAL300017240310	0	29	-1.0	-48.57	298.58	3.87	-44.70
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC3=CC=CC=C3O1)C2	REAL300017240311	0	33	-1.0	-52.94	299.97	5.40	-47.54
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C3OCOC3=C1)C2	REAL300017240312	0	33	-1.0	-51.13	296.35	3.67	-47.46
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C3OCCCC3=C1)C2	REAL300017240313	0	38	-1.0	-52.61	325.18	5.42	-47.19
COC1=CC=C(Cl)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240314	0	34	-1.0	-51.23	307.21	4.63	-46.60
COC(=O)C1=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C2=CC=CC=C2S1	REAL300017240315	0	39	-1.0	-55.28	355.31	7.59	-47.69
COC(=O)CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240316	0	39	-1.0	-52.97	347.91	6.39	-46.58
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1CC3=CC=CC=C3C1)C2	REAL300017240317	0	37	-1.0	-50.61	315.57	6.90	-43.71
CC1=CC=C(N2C=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=N2)C=C1	REAL300017240318	0	40	-1.0	-57.30	353.46	6.58	-50.72
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)[C@@H]1CCN(C(=O)OCC3=CC=CC=C3)C1)C2	REAL300017240319	0	48	-1.0	-68.08	408.82	6.97	-61.11
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)[C@H]1CCN(C(=O)OCC3=CC=CC=C3)C1)C2	REAL300017240320	0	48	-1.0	-63.54	410.29	6.92	-56.62
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1CN(C(=O)OCC3=CC=CC=C3)C1)C2	REAL300017240321	0	45	-1.0	-53.05	394.05	6.38	-46.67
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)S1	REAL300017240322	0	32	-1.0	-47.13	309.61	5.12	-42.01
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=C21	REAL300017240323	0	41	-1.0	-70.51	350.28	5.82	-64.69
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC(Cl)=C1Br)C2	REAL300017240324	0	30	-1.0	-51.98	294.30	5.84	-46.14
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(Cl)C(Br)=C1)C2	REAL300017240325	0	30	-1.0	-46.45	307.49	5.88	-40.57
COC1=CC(C)=CC(C)=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240326	0	40	-1.0	-62.94	328.41	6.36	-56.58
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1C#N	REAL300017240327	0	34	-1.0	-49.00	311.33	5.69	-43.31
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1F	REAL300017240328	0	36	-1.0	-50.04	330.67	5.48	-44.56
COC1=CC=C(Cl)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240329	0	34	-1.0	-45.88	312.68	5.17	-40.71
COC1=CC=C(C)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240330	0	37	-1.0	-48.65	306.85	4.72	-43.93
N#CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1Br	REAL300017240331	0	31	-1.0	-50.55	311.85	5.70	-44.85
COC1=CC(C)=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1Cl	REAL300017240332	0	37	-1.0	-46.77	322.85	5.27	-41.50
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)S1	REAL300017240333	0	36	-1.0	-46.16	349.71	5.69	-40.47
CC(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1F	REAL300017240334	0	37	-1.0	-57.86	332.55	3.81	-54.05
COC1=CC(Cl)=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1OC	REAL300017240335	0	38	-1.0	-50.51	336.47	4.54	-45.97
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1)C2	REAL300017240336	0	34	-1.0	-58.15	316.17	4.50	-53.65
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1)C2	REAL300017240337	0	33	-1.0	-53.78	315.03	5.92	-47.86
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1C	REAL300017240338	0	41	-1.0	-58.19	362.71	1.88	-56.31
CCOC(=O)C1=CC2=CC(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)=CC=C2S1	REAL300017240339	0	42	-1.0	-50.72	386.13	7.84	-42.88
N#CCC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240340	0	34	-1.0	-57.21	313.13	6.13	-51.08
COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(Br)=C1	REAL300017240341	0	34	-1.0	-50.93	308.23	4.63	-46.30
CS(=O)(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=N1	REAL300017240342	0	35	-1.0	-65.05	328.27	0.40	-64.65
CC1=CC2=C(C=C1S(=O)(=O)N1C[C@@H]3C[C@]3(C(=O)[O-])C1)OCO2	REAL300017240343	0	36	-1.0	-48.18	304.14	4.16	-44.02
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240344	0	36	-1.0	-61.75	317.78	6.00	-55.75
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(Cl)C=C1Cl)C2	REAL300017240345	0	30	-1.0	-48.39	293.78	5.80	-42.59
CC1=CC(F)=CC(C)=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240346	0	36	-1.0	-45.29	300.53	6.44	-38.85
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC(Cl)=CC=C1Br)C2	REAL300017240347	0	30	-1.0	-47.08	297.47	5.78	-41.30
COC1=CC2=C(C=C1S(=O)(=O)N1C[C@@H]3C[C@]3(C(=O)[O-])C1)OCC(=O)N2	REAL300017240348	0	40	-1.0	-48.78	346.55	1.88	-46.90
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC3=NSN=C31)C2	REAL300017240349	0	31	-1.0	-50.68	292.74	3.24	-47.44
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC(Br)=C1F)C2	REAL300017240350	0	30	-1.0	-53.29	295.74	5.68	-47.61
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1OC	REAL300017240351	0	40	-1.0	-52.94	353.43	5.51	-47.43
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240352	0	34	-1.0	-52.49	322.75	2.08	-50.41
CCOC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240353	0	37	-1.0	-58.52	322.06	5.08	-53.44
CC1(C)CC2=CC=CC(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)=C2O1	REAL300017240354	0	41	-1.0	-54.69	347.46	6.21	-48.48
N#CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1C(F)(F)F	REAL300017240355	0	34	-1.0	-46.46	328.02	5.98	-40.48
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C(Cl)C=C1Cl	REAL300017240356	0	32	-2.0	-91.28	319.21	6.30	-84.98
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240357	0	36	-2.0	-103.20	324.28	5.21	-97.99
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1O	REAL300017240358	0	33	-2.0	-100.03	308.14	3.57	-96.46
O=C([O-])C=CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240359	0	36	-2.0	-109.46	331.41	6.65	-102.81
O=C([O-])C1=CC=C(Br)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240360	0	32	-2.0	-94.28	307.90	5.97	-88.31
O=C([O-])CCC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240361	0	38	-2.0	-95.86	342.99	7.09	-88.77
O=C([O-])C1=CC=C(F)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240362	0	32	-2.0	-95.07	303.58	5.63	-89.44
O=C([O-])CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240363	0	35	-2.0	-96.49	321.59	6.29	-90.20
COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017240364	0	36	-2.0	-104.02	326.63	5.60	-98.42
O=C([O-])COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240365	0	36	-2.0	-96.75	330.49	5.79	-90.96
O=C([O-])COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1F	REAL300017240366	0	36	-2.0	-103.70	336.46	5.77	-97.93
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(F)=C1	REAL300017240367	0	32	-2.0	-95.78	302.82	5.60	-90.18
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1Cl	REAL300017240368	0	32	-2.0	-110.58	312.31	5.76	-104.82
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240369	0	35	-2.0	-102.72	320.23	6.06	-96.66
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240370	0	40	-2.0	-96.02	363.16	6.91	-89.11
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240371	0	32	-2.0	-93.58	306.92	5.49	-88.09
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC(C(=O)[O-])=C1C	REAL300017240372	0	38	-2.0	-115.85	336.10	6.58	-109.27
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240373	0	34	-2.0	-102.40	328.11	6.02	-96.38
COC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C(Cl)C=C1C(=O)[O-]	REAL300017240374	0	36	-2.0	-113.87	333.90	5.78	-108.09
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1Br	REAL300017240375	0	32	-2.0	-109.66	316.05	5.86	-103.80
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC(C(=O)[O-])=C1F	REAL300017240376	0	35	-2.0	-114.19	324.36	6.06	-108.13
CC1=CC(F)=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017240377	0	35	-2.0	-104.59	322.28	5.95	-98.64
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1Cl	REAL300017240378	0	35	-2.0	-94.92	324.20	6.41	-88.51
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC(C(=O)[O-])=C1Cl	REAL300017240379	0	35	-2.0	-111.62	330.75	6.36	-105.26
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240380	0	35	-2.0	-97.59	322.20	6.32	-91.27
COC1=CC(Cl)=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017240381	0	36	-2.0	-114.50	334.55	5.79	-108.71
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(OC(F)(F)F)=C1	REAL300017240382	0	36	-2.0	-96.89	342.81	5.71	-91.18
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C([N+](=O)[O-])=C1	REAL300017240383	0	34	-2.0	-91.31	316.89	7.26	-84.05
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)S1	REAL300017240384	0	29	-2.0	-95.03	292.00	4.64	-90.39
O=C([O-])CC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240385	0	35	-2.0	-112.09	321.52	6.30	-105.79
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017240386	0	34	-2.0	-103.58	325.90	6.63	-96.95
CC1=CC(C)=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(C)=C1CC(=O)[O-]	REAL300017240387	0	44	-2.0	-114.67	357.88	7.92	-106.75
O=C([O-])C1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1[N+](=O)[O-]	REAL300017240388	0	34	-2.0	-120.28	314.92	7.02	-113.26
CC(C)(C)C1=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C(C(=O)[O-])S1	REAL300017240389	0	41	-2.0	-107.01	351.27	7.69	-99.32
CC1=C(Cl)C=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017240390	0	35	-2.0	-94.58	332.63	6.64	-87.94
CC1=C(F)C=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017240391	0	35	-2.0	-93.87	324.01	6.25	-87.62
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC2=CC=CC=C21	REAL300017240392	0	38	-2.0	-103.81	339.31	7.68	-96.13
N#CC1=C(Cl)C=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240393	0	31	-1.0	-49.75	298.25	5.36	-44.39
CC1=CC=C(C#N)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240394	0	34	-1.0	-48.10	298.11	5.81	-42.29
COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1C(=O)N(C)C	REAL300017240395	0	44	-1.0	-56.96	373.15	4.56	-52.40
CC1CC2=CC(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)=CC(Cl)=C2O1	REAL300017240396	0	38	-1.0	-50.40	345.04	5.89	-44.51
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017240397	0	35	-1.0	-49.31	318.28	6.10	-43.21
CCOC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC([N+](=O)[O-])=C1C	REAL300017240398	0	44	-1.0	-46.59	385.19	7.62	-38.97
CC1=CC=C(Br)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240399	0	33	-1.0	-51.11	300.95	6.05	-45.06
COC(=O)C1=COC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240400	0	33	-1.0	-51.37	310.09	3.75	-47.62
COC1=CC=CC=C1N1C=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=N1	REAL300017240401	0	41	-1.0	-61.71	359.23	5.54	-56.17
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CN=C3C=CSC3=C1)C2	REAL300017240402	0	32	-1.0	-55.03	303.47	4.27	-50.76
CC(=O)N(C)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240403	0	40	-1.0	-53.55	338.33	5.16	-48.39
COC1=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)SC=C1	REAL300017240404	0	31	-1.0	-52.39	293.66	3.14	-49.25
CC(=O)NC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1C	REAL300017240405	0	40	-1.0	-65.96	344.31	4.61	-61.35
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CCCC(F)(F)F)C2	REAL300017240406	0	32	-1.0	-47.48	296.36	4.47	-43.01
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CC1=NOC3=CC=CC=C31)C2	REAL300017240407	0	35	-1.0	-53.98	317.31	5.07	-48.91
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=C3NC(=O)COC3=CC=C1)C2	REAL300017240408	0	36	-1.0	-50.14	312.84	2.52	-47.62
CN1CCCC2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=C21	REAL300017240409	0	42	-1.0	-51.68	345.84	5.35	-46.33
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1)C2	REAL300017240410	0	32	-1.0	-47.05	305.70	4.33	-42.72
CC1=CC=C(Cl)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240411	0	33	-1.0	-51.34	299.24	6.00	-45.34
COC1=CC=CC(OC)=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240412	0	38	-1.0	-64.89	322.97	5.33	-59.56
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CN=C1Cl	REAL300017240413	0	32	-1.0	-52.33	302.14	4.01	-48.32
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C3NC(=O)C=CC3=C1)C2	REAL300017240414	0	36	-1.0	-52.60	321.59	4.07	-48.53
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CSC([N+](=O)[O-])=C1)C2	REAL300017240415	0	29	-1.0	-54.38	292.66	4.56	-49.82
CC(C)(C)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)S1	REAL300017240416	0	39	-1.0	-47.27	344.27	6.60	-40.67
CC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1C#N	REAL300017240417	0	34	-1.0	-60.10	301.45	5.60	-54.50
COC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC(OC)=C1	REAL300017240418	0	38	-1.0	-50.77	329.86	3.58	-47.19
N#CC1=CC=C(Cl)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240419	0	31	-1.0	-48.01	299.11	5.55	-42.46
CN1C=NC2=CC(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)=CC=C21	REAL300017240420	0	36	-1.0	-63.10	319.76	6.14	-56.96
CC1=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C2=NC=CC=C2C=C1	REAL300017240421	0	38	-1.0	-65.02	321.78	6.50	-58.52
CCC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1CC	REAL300017240422	0	42	-1.0	-48.32	347.92	7.54	-40.78
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240423	0	38	-1.0	-53.24	327.35	7.12	-46.12
CC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1Cl	REAL300017240424	0	33	-1.0	-52.07	296.57	5.92	-46.15
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C(C)O1	REAL300017240425	0	36	-1.0	-46.11	321.82	4.00	-42.11
CC1=C(C)SC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240426	0	33	-1.0	-49.90	302.72	5.42	-44.48
NC1=NC=C(Cl)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240427	0	31	-1.0	-49.71	288.41	2.70	-47.01
CCC1=NC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)S1	REAL300017240428	0	32	-1.0	-47.96	299.74	3.55	-44.41
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC=C1C1=CC=NO1)C2	REAL300017240429	0	36	-1.0	-54.81	306.78	6.54	-48.27
COC(=O)C1=NSC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240430	0	32	-1.0	-55.89	295.79	3.28	-52.61
COC(=O)C1=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)SC=N1	REAL300017240431	0	32	-1.0	-55.47	307.55	3.50	-51.97
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC(C)=C1F	REAL300017240432	0	36	-1.0	-55.32	318.26	6.17	-49.15
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C3CCNC(=O)C3=C1)C2	REAL300017240433	0	38	-1.0	-61.77	329.79	3.47	-58.30
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)N1CCC3(CC1)OCCO3)C2	REAL300017240434	0	41	-1.0	-50.80	335.23	2.85	-47.95
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CN1C	REAL300017240435	0	37	-1.0	-52.00	331.38	5.11	-46.89
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CN=CC(Cl)=C1)C2	REAL300017240436	0	29	-1.0	-48.64	283.24	3.49	-45.15
CC(C)C(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240437	0	41	-1.0	-51.85	353.41	6.77	-45.08
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CC1=CC(Cl)=CC=C1F)C2	REAL300017240438	0	33	-1.0	-51.17	317.19	6.09	-45.08
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CC1=CC=C(F)C(Cl)=C1)C2	REAL300017240439	0	33	-1.0	-46.57	317.88	6.10	-40.47
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=C(F)C=CC=C1Cl)C2	REAL300017240440	0	30	-1.0	-52.40	286.57	5.85	-46.55
COC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CN=C1Cl	REAL300017240441	0	33	-1.0	-52.47	312.35	2.76	-49.71
N#CC1=CC=C(F)C(CS(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240442	0	34	-1.0	-52.39	321.31	5.97	-46.42
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=N1	REAL300017240443	0	35	-1.0	-50.96	322.22	3.62	-47.34
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=C(Cl)C=CN=C1Cl)C2	REAL300017240444	0	29	-1.0	-49.30	288.23	4.36	-44.94
COCC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240445	0	37	-1.0	-49.03	326.03	4.67	-44.36
COC1=CC(C#N)=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240446	0	35	-1.0	-49.61	315.15	5.14	-44.47
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240447	0	36	-1.0	-53.71	342.97	5.96	-47.75
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC3=C(C=C1Cl)NC(=O)O3)C2	REAL300017240448	0	33	-1.0	-57.84	309.23	2.61	-55.23
CCOC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=N1	REAL300017240449	0	36	-1.0	-50.05	320.52	2.41	-47.64
CS(=O)(=O)CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240450	0	39	-1.0	-59.98	355.99	3.15	-56.83
CC(=O)NC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1F	REAL300017240451	0	37	-1.0	-53.39	332.56	3.81	-49.58
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=C21	REAL300017240452	0	44	-1.0	-62.33	362.96	6.39	-55.94
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC3=C1OCO3)C2	REAL300017240453	0	33	-1.0	-53.39	296.33	3.61	-49.78
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240454	0	36	-1.0	-55.97	317.79	6.30	-49.67
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240455	0	40	-1.0	-55.97	356.64	2.18	-53.79
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=C2CC1	REAL300017240456	0	47	-1.0	-55.78	384.65	6.75	-49.03
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1C(F)(F)F	REAL300017240457	0	39	-1.0	-56.49	356.29	6.25	-50.24
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240458	0	39	-1.0	-50.44	337.98	7.26	-43.18
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CSC3=CC=CC=C31)C2	REAL300017240459	0	33	-1.0	-50.12	303.75	6.25	-43.87
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F)C2	REAL300017240460	0	33	-1.0	-49.15	314.89	6.96	-42.19
COCCNC(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240461	0	44	-1.0	-63.74	382.91	3.00	-60.74
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240462	0	43	-1.0	-48.08	372.48	6.23	-41.85
CCOC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1C	REAL300017240463	0	42	-1.0	-49.90	364.05	6.91	-42.99
CCOC(=O)CC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240464	0	42	-1.0	-55.35	369.70	7.33	-48.02
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1OC	REAL300017240465	0	41	-1.0	-55.84	362.23	4.77	-51.07
CCOC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C(F)C=C1C	REAL300017240466	0	42	-1.0	-49.86	367.79	7.19	-42.67
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CCC1=CC=CC(Cl)=C1)C2	REAL300017240467	0	36	-1.0	-49.90	332.80	6.96	-42.94
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240468	0	39	-1.0	-51.74	350.37	6.33	-45.41
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC(C3=CC=CC=C3)=C1)C2	REAL300017240469	0	40	-1.0	-51.63	345.10	8.39	-43.24
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240470	0	44	-1.0	-52.73	390.11	2.74	-49.99
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CC1=CC=CC=C1Br)C2	REAL300017240471	0	33	-1.0	-52.27	312.02	6.10	-46.17
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CN1C	REAL300017240472	0	42	-1.0	-50.93	373.50	6.00	-44.93
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F)C2	REAL300017240473	0	34	-1.0	-51.94	319.10	5.67	-46.27
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(C(F)F)C=C1)C2	REAL300017240474	0	33	-1.0	-50.81	305.13	5.87	-44.94
CC1=NC(Cl)=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240475	0	32	-1.0	-47.58	290.33	4.11	-43.47
CC1=NC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C(Br)N1C	REAL300017240476	0	33	-1.0	-59.02	312.11	4.23	-54.79
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1)C2	REAL300017240477	0	31	-1.0	-47.60	294.87	3.65	-43.95
COC(=O)C(C)(C)CS(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240478	0	38	-1.0	-50.21	319.29	5.02	-45.19
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240479	0	43	-1.0	-65.41	364.66	5.72	-59.69
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(F)=C1	REAL300017240480	0	36	-1.0	-53.13	329.15	5.69	-47.44
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240481	0	41	-1.0	-56.89	366.06	4.17	-52.72
CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1C(=O)OC(C)C	REAL300017240482	0	45	-1.0	-50.21	384.30	7.62	-42.59
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240483	0	42	-1.0	-54.91	374.62	4.16	-50.75
COC(=O)C1(CS(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)CCCC1	REAL300017240484	0	42	-1.0	-56.36	341.70	6.73	-49.63
COCC1=CC(Cl)=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240485	0	37	-1.0	-48.03	342.11	5.23	-42.80
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1C(F)(F)F	REAL300017240486	0	36	-1.0	-48.67	325.78	6.31	-42.36
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(OC3=CC=C(Cl)C=C3)C=C1)C2	REAL300017240487	0	41	-1.0	-47.94	376.37	8.31	-39.63
COC(=O)CC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240488	0	39	-1.0	-55.31	347.84	6.40	-48.91
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CCC1=CC=CC=C1Br)C2	REAL300017240489	0	36	-1.0	-49.93	332.55	6.99	-42.94
COC(=O)C1(CS(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)CCC1	REAL300017240490	0	39	-1.0	-55.17	332.48	5.43	-49.74
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(C(F)(F)F)S1)C2	REAL300017240491	0	30	-1.0	-48.07	303.09	5.25	-42.82
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240492	0	43	-1.0	-51.11	380.16	5.38	-45.73
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240493	0	46	-1.0	-50.75	402.02	6.30	-44.45
COC(=O)C1(CS(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)CCCCC1	REAL300017240494	0	45	-1.0	-65.58	352.48	6.95	-58.63
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240495	0	38	-1.0	-51.82	341.97	5.79	-46.03
CN1C=C([N+](=O)[O-])C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=N1	REAL300017240496	0	32	-1.0	-57.08	295.05	4.00	-53.08
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CNC3=CC=CC=C31)C2	REAL300017240497	0	34	-1.0	-57.34	301.73	4.64	-52.70
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)N1C[C@@H]3C[C@]3(C(=O)[O-])C1)=C2	REAL300017240498	0	43	-1.0	-59.68	371.29	8.63	-51.05
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CC1=CC=CC(Cl)=C1Br)C2	REAL300017240499	0	33	-1.0	-50.70	325.63	6.77	-43.93
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CC1=CC=CC(F)=C1Br)C2	REAL300017240500	0	33	-1.0	-51.30	316.51	6.36	-44.94
COC1=CC=C(Br)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1F	REAL300017240501	0	34	-1.0	-53.53	317.74	5.13	-48.40
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240502	0	40	-1.0	-48.07	346.02	7.12	-40.95
CC(C)(CCS(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1)C1CC1	REAL300017240503	0	42	-1.0	-49.56	334.34	6.45	-43.11
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C=CC1=CC=CC=C1Cl)C2	REAL300017240504	0	34	-1.0	-50.41	317.02	6.57	-43.84
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CCCC1=CC=CC=C1)C2	REAL300017240505	0	39	-1.0	-48.92	338.14	7.11	-41.81
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C(F)C(F)=C1F	REAL300017240506	0	32	-2.0	-90.26	313.52	5.67	-84.59
CC1=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C(C(N)=O)O1	REAL300017240507	0	34	-1.0	-46.47	302.91	0.18	-46.29
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1OC	REAL300017240508	0	43	-2.0	-106.42	377.97	5.98	-100.44
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240509	0	36	-2.0	-101.85	326.31	5.21	-96.64
O=C([O-])C1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1F	REAL300017240510	0	32	-2.0	-114.19	301.77	5.60	-108.59
CCCC1=CC=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240511	0	39	-1.0	-49.10	318.85	7.09	-42.01
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CC1=NOC3=C1CCCC3)C2	REAL300017240512	0	39	-1.0	-51.61	333.53	5.55	-46.06
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CSC=C1C(F)F)C2	REAL300017240513	0	30	-1.0	-49.16	287.76	5.00	-44.16
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)CCC1=CC=CC(F)=C1)C2	REAL300017240514	0	36	-1.0	-50.44	322.48	6.52	-43.92
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240515	0	46	-1.0	-51.66	387.76	7.65	-44.01
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC3=CC=NC=C31)C2	REAL300017240516	0	35	-1.0	-54.14	301.94	5.10	-49.04
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)=CC=C21	REAL300017240517	0	50	-1.0	-58.49	397.82	7.44	-51.05
COC(=O)C1=CN(C)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240518	0	37	-1.0	-50.68	330.14	5.23	-45.45
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=C21	REAL300017240519	0	44	-1.0	-52.71	366.90	4.88	-47.83
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C3CCN(C(=O)C4CC4)C3=C1)C2	REAL300017240520	0	45	-1.0	-60.60	382.15	7.45	-53.15
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=C21	REAL300017240521	0	44	-1.0	-70.80	372.28	6.73	-64.07
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CN(C3CCC3)N=C1)C2	REAL300017240522	0	37	-1.0	-55.78	321.35	4.47	-51.31
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=NN1C1CCC1)C2	REAL300017240523	0	37	-1.0	-47.48	317.11	4.91	-42.57
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=NN1CC1CCC1)C2	REAL300017240524	0	40	-1.0	-53.61	335.04	5.25	-48.36
O=C([O-])C1=CC(C(=O)[O-])=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240525	0	34	-3.0	-172.87	328.09	5.96	-166.91
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240526	0	36	-2.0	-101.31	323.55	4.54	-96.77
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240527	0	32	-3.0	-174.46	303.75	4.21	-170.25
O=C([O-])C1=CC=C(O)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240527	1	33	-2.0	-106.04	305.75	3.13	-102.91
O=C([O-])C1=CC=NC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240528	0	31	-2.0	-101.65	294.88	3.69	-97.96
CC1=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(C(=O)[O-])=NN1	REAL300017240529	0	32	-2.0	-130.33	292.09	3.31	-127.02
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240530	0	35	-2.0	-97.74	310.25	6.02	-91.72
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C(Cl)O1	REAL300017240531	0	29	-2.0	-100.28	297.56	4.31	-95.97
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CN=C(C3=CC=CC=C3)S1)C2	REAL300017240532	0	36	-1.0	-49.65	336.56	5.87	-43.78
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C3NC(=O)COC3=C1)C2	REAL300017240533	0	36	-1.0	-52.79	322.09	2.02	-50.77
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=C(Br)C=CO1)C2	REAL300017240534	0	27	-1.0	-56.61	270.82	3.55	-53.06
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CN=C3CCCCN13)C2	REAL300017240535	0	37	-1.0	-51.50	311.72	5.12	-46.38
COC1=C(F)C=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1F	REAL300017240536	0	34	-1.0	-47.20	316.76	4.51	-42.69
COC1=CC(F)=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1F	REAL300017240537	0	34	-1.0	-50.08	309.46	4.13	-45.95
CCCCCOC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1C(C)C	REAL300017240538	0	55	-1.0	-47.55	445.34	9.57	-37.98
COC1=CC(C(C)C)=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1C	REAL300017240539	0	46	-1.0	-53.17	374.73	6.91	-46.26
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240540	0	40	-1.0	-51.00	342.48	6.21	-44.79
CCOCCOC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1C(C)C	REAL300017240541	0	53	-1.0	-58.76	436.14	7.33	-51.43
CC1=CSC(C)=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240542	0	33	-1.0	-54.76	293.97	5.54	-49.22
CC1CC2=CC=CC(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)=C2O1	REAL300017240543	0	38	-1.0	-62.01	328.37	5.43	-56.58
CC(C)(C)C1=NC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)S1	REAL300017240544	0	38	-1.0	-47.94	338.40	4.63	-43.31
N#CC1(C2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=C2)CC1	REAL300017240545	0	38	-1.0	-49.71	339.73	7.01	-42.70
COC1=C(F)C=CC(F)=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240546	0	34	-1.0	-50.63	308.61	5.58	-45.05
CC1=C(Br)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C(C)S1	REAL300017240547	0	33	-1.0	-55.09	314.97	6.22	-48.87
CC1=CC(Cl)=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(Br)=C1	REAL300017240548	0	33	-1.0	-49.09	318.41	7.11	-41.98
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=C21	REAL300017240549	0	47	-1.0	-63.76	380.84	7.05	-56.71
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=C(Cl)C=CC3=C1OCCO3)C2	REAL300017240550	0	36	-1.0	-51.48	323.60	5.56	-45.92
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=C21	REAL300017240551	0	44	-1.0	-60.41	371.06	6.43	-53.98
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CSC=C1Cl)C2	REAL300017240552	0	27	-1.0	-50.23	271.20	4.25	-45.98
CN1N=C(Br)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240553	0	30	-1.0	-51.39	292.42	2.96	-48.43
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1)C2	REAL300017240554	0	32	-1.0	-48.46	305.63	3.98	-44.48
CC1=NN2C=CC=NC2=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240555	0	35	-1.0	-58.30	311.56	4.58	-53.72
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)N1C[C@@H]3CCC[C@@H]3C1)C2	REAL300017240556	0	39	-1.0	-57.45	315.55	4.77	-52.68
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CNC3=CC(Br)=CC=C31)C2	REAL300017240557	0	34	-1.0	-55.43	322.98	5.24	-50.19
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC3=NON=C3C=C1)C2	REAL300017240558	0	31	-1.0	-51.19	286.34	3.58	-47.61
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC3=CC=CC=C3S1)C2	REAL300017240559	0	33	-1.0	-51.61	309.35	6.48	-45.13
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CNC3=C(Br)C=CC=C13)C2	REAL300017240560	0	34	-1.0	-51.71	325.42	5.60	-46.11
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CN=C3NC=C(Cl)C=C13)C2	REAL300017240561	0	33	-1.0	-66.18	315.20	4.54	-61.64
CN1N=C(C2CC2)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240562	0	37	-1.0	-53.10	322.43	4.56	-48.54
CC1=CC(C)=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(C)=C1F	REAL300017240563	0	39	-1.0	-48.29	318.90	7.09	-41.20
COC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1OC	REAL300017240564	0	38	-1.0	-57.78	323.11	4.66	-53.12
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C3OCCNC(=O)C3=C1)C2	REAL300017240565	0	39	-1.0	-67.78	339.68	2.02	-65.76
N#CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1Br	REAL300017240566	0	31	-1.0	-57.79	311.22	5.76	-52.03
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=COC3=CC=CC=C31)C2	REAL300017240567	0	33	-1.0	-53.50	297.97	4.96	-48.54
COC1=CC=C(F)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1OC	REAL300017240568	0	38	-1.0	-52.78	331.62	5.25	-47.53
COC(=O)C1=C(Br)OC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240569	0	33	-1.0	-49.05	328.85	4.38	-44.67
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(I)S1)C2	REAL300017240570	0	27	-1.0	-47.82	290.68	5.24	-42.58
CN1C=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(C2CCCC2)=N1	REAL300017240571	0	43	-1.0	-49.68	348.95	5.45	-44.23
N#CC1=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C2=CC=CC=C2S1	REAL300017240572	0	34	-1.0	-53.43	321.73	6.90	-46.53
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1OC(F)(F)F	REAL300017240573	0	36	-2.0	-96.97	343.12	6.08	-90.89
CN1C=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(C2CC2)=N1	REAL300017240574	0	37	-1.0	-51.47	324.76	4.91	-46.56
O=C([O-])[C@]12C[C@H]1CN(C(=O)CC1=C(Cl)C=CC=C1Cl)C2	REAL300017240575	0	32	-1.0	-57.42	302.42	8.75	-48.67
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(OC(F)F)C=C1)C2	REAL300017240576	0	34	-1.0	-49.56	310.20	4.52	-45.04
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CNC3=CC=C(Br)C=C31)C2	REAL300017240577	0	34	-1.0	-56.42	323.08	5.25	-51.17
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=C(F)C=CC3=C1OCO3)C2	REAL300017240578	0	33	-1.0	-62.86	299.73	4.04	-58.82
CN1N=NC2=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=CC=C21	REAL300017240579	0	35	-1.0	-55.97	312.71	3.33	-52.64
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-])C2	REAL300017240580	0	30	-2.0	-96.09	308.67	4.47	-91.62
CC1=CC(C)=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1Br	REAL300017240581	0	36	-1.0	-50.01	317.59	6.46	-43.55
CC1(C)CCCN(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C1	REAL300017240582	0	41	-1.0	-47.35	307.79	4.72	-42.63
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC3=CC(F)=CC(Cl)=C3OC1)C2	REAL300017240583	0	36	-1.0	-48.55	337.86	6.05	-42.50
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=C3C=COC3=C(F)C=C1)C2	REAL300017240584	0	33	-1.0	-48.80	299.14	5.13	-43.67
CN1C=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(C2CCC2)=N1	REAL300017240585	0	40	-1.0	-51.48	336.36	5.22	-46.26
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240586	0	48	-1.0	-59.68	373.53	8.22	-51.46
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1)C2	REAL300017240587	0	36	-1.0	-50.09	342.11	6.84	-43.25
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=C(Cl)SC=C1)C2	REAL300017240588	0	27	-1.0	-55.42	272.60	4.19	-51.23
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CN(CC3CCC3)N=C1)C2	REAL300017240589	0	40	-1.0	-49.73	344.18	5.65	-44.08
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=C(C3CC3)C=CS1)C2	REAL300017240590	0	34	-1.0	-50.49	309.47	6.08	-44.41
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1)C2	REAL300017240591	0	41	-1.0	-51.65	367.63	7.86	-43.79
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240592	0	43	-1.0	-56.01	360.75	3.35	-52.66
COC1=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C2=NC=CC=C2C=C1	REAL300017240593	0	39	-1.0	-60.82	336.79	6.00	-54.82
CCCC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240594	0	39	-1.0	-48.86	335.27	7.18	-41.68
COC(=O)C1=NN(C)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240595	0	36	-1.0	-51.24	325.74	3.07	-48.17
N#CC1=CC=C(F)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240596	0	31	-1.0	-47.69	289.30	5.01	-42.68
CN1N=C2CCCC2=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240597	0	37	-1.0	-49.26	315.92	4.53	-44.73
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1)C2	REAL300017240598	0	34	-1.0	-47.09	327.32	6.30	-40.79
COC(=O)C1=CC2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=C2C=C1	REAL300017240599	0	42	-1.0	-55.01	372.17	7.70	-47.31
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC(C(F)(F)CC(F)(F)F)=C1)C2	REAL300017240600	0	39	-1.0	-51.24	359.90	7.56	-43.68
CC(C)(C)N1N=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240601	0	39	-1.0	-50.29	320.12	4.53	-45.76
CC(C)(C)N1C=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=N1	REAL300017240602	0	39	-1.0	-49.50	334.70	4.72	-44.78
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CNN=C1C1CCC1)C2	REAL300017240603	0	37	-1.0	-48.85	307.60	3.55	-45.30
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CN=C1C(F)(F)F	REAL300017240604	0	35	-1.0	-48.05	322.41	4.61	-43.44
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1)C2	REAL300017240605	0	33	-1.0	-46.17	315.44	6.08	-40.09
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=C(C(F)(F)F)SC=C1)C2	REAL300017240606	0	30	-1.0	-46.97	275.43	4.59	-42.38
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CSC(C(F)(F)F)=C1)C2	REAL300017240607	0	30	-1.0	-50.56	303.26	4.90	-45.66
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)N1CCC(F)(F)CC1)C2	REAL300017240608	0	35	-1.0	-56.66	299.07	4.11	-52.55
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1)C2	REAL300017240609	0	33	-1.0	-53.56	322.61	6.28	-47.28
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC=C1C(F)F)C2	REAL300017240610	0	33	-1.0	-55.77	293.21	6.36	-49.41
CCCC(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240611	0	41	-1.0	-62.21	355.95	6.83	-55.38
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC3=CC=CC=C3CCC1)C2	REAL300017240612	0	41	-1.0	-48.38	337.53	7.89	-40.49
CC1(C)OC(=O)C2=CC(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)=CC=C21	REAL300017240613	0	40	-1.0	-59.29	351.52	6.66	-52.63
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC3=CC(Cl)=CC=C3OC1)C2	REAL300017240614	0	36	-1.0	-48.06	332.08	5.96	-42.10
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)N1CC3=CC=CC=C3C1)C2	REAL300017240615	0	36	-1.0	-48.14	313.30	5.39	-42.75
N#CC1=CC=C(OC(F)F)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240616	0	35	-1.0	-49.41	327.87	5.53	-43.88
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240617	0	40	-1.0	-47.84	367.16	5.71	-42.13
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(N3C(=O)CCC3=O)N=C1)C2	REAL300017240618	0	39	-1.0	-65.38	345.63	4.75	-60.63
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CSC=C1C(F)(F)F)C2	REAL300017240619	0	30	-1.0	-46.86	287.49	5.08	-41.78
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC(C3CC3)=C1)C2	REAL300017240620	0	37	-1.0	-50.85	320.73	6.90	-43.95
COC1=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=CS1	REAL300017240621	0	31	-1.0	-49.53	290.20	3.44	-46.09
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F)C2	REAL300017240622	0	33	-1.0	-49.53	304.56	6.52	-43.01
COC(=O)C1=C(C)SC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240623	0	36	-1.0	-49.88	336.45	5.10	-44.78
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(C3CC3)C=C1F)C2	REAL300017240624	0	37	-1.0	-47.89	321.48	6.99	-40.90
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=NN1C1CCCC1)C2	REAL300017240625	0	40	-1.0	-47.45	334.57	5.63	-41.82
CCC(C)N1N=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240626	0	39	-1.0	-46.70	331.22	4.85	-41.85
CNC(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240627	0	39	-1.0	-56.69	342.17	2.46	-54.23
CS(=O)(=O)C1=CSC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240628	0	33	-1.0	-55.73	323.66	1.48	-54.25
CN(C1CCCCCC1)S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240629	0	44	-1.0	-47.68	340.34	6.01	-41.67
COC1=CC(F)=C(F)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240630	0	34	-1.0	-47.83	310.05	4.96	-42.87
CN1C=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(C2CCOCC2)=N1	REAL300017240631	0	44	-1.0	-50.77	358.81	3.75	-47.02
CC(F)(F)C1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240632	0	36	-1.0	-47.95	324.12	6.49	-41.46
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC(OC(F)F)=C1)C2	REAL300017240633	0	34	-1.0	-52.28	310.61	4.38	-47.90
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)N1CCC(C3=CC=CC=C3)CC1)C2	REAL300017240634	0	45	-1.0	-51.65	364.32	7.33	-44.32
COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)S1	REAL300017240635	0	31	-1.0	-47.60	295.05	3.41	-44.19
CC1=CC(C)=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C2=NC=CC=C12	REAL300017240636	0	41	-1.0	-61.30	338.67	6.94	-54.36
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)N1CCC(C(F)(F)F)CC1)C2	REAL300017240637	0	38	-1.0	-46.59	326.74	4.90	-41.69
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CN(CCF)N=C1)C2	REAL300017240638	0	33	-1.0	-54.14	304.17	3.48	-50.66
CCOCC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240639	0	40	-1.0	-51.39	347.81	5.65	-45.74
O=C([O-])C1=C(F)C=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1F	REAL300017240640	0	32	-2.0	-114.61	306.23	5.63	-108.98
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC(F)=C1F	REAL300017240641	0	32	-2.0	-94.08	309.59	5.66	-88.42
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240642	0	40	-1.0	-50.17	350.18	6.24	-43.93
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CN(C3CCCCC3)N=C1)C2	REAL300017240643	0	43	-1.0	-48.55	356.60	5.95	-42.60
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(OC3=CC=CC=C3)C=C1)C2	REAL300017240644	0	41	-1.0	-49.44	360.61	7.92	-41.52
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC(C)=C1Br	REAL300017240645	0	36	-1.0	-55.44	328.93	6.58	-48.86
CCN1N=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1Cl	REAL300017240646	0	33	-1.0	-48.15	310.39	3.89	-44.26
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C=CC1=CC=CC=C1Br)C2	REAL300017240647	0	34	-1.0	-50.34	321.04	6.66	-43.68
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)N1C[C@@H]3C[C@]3(C(=O)[O-])C1)=C2	REAL300017240648	0	36	-1.0	-49.59	355.60	6.27	-43.32
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=C(F)C=C(Br)C=C1F)C2	REAL300017240649	0	30	-1.0	-48.76	301.30	5.69	-43.07
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C2	REAL300017240650	0	32	-1.0	-52.47	309.95	4.21	-48.26
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=C(F)C=CC3=CN=C(Cl)C=C31)C2	REAL300017240651	0	35	-1.0	-56.63	323.66	6.02	-50.61
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC3=CN=C(Cl)C=C31)C2	REAL300017240652	0	35	-1.0	-61.26	317.76	5.50	-55.76
CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C2=CC=CC=C12	REAL300017240653	0	39	-1.0	-60.65	323.37	7.35	-53.30
COC1=CC=C(Br)C(F)=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240654	0	34	-1.0	-54.00	322.72	5.96	-48.04
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(OCCF)C=C1)C2	REAL300017240655	0	37	-1.0	-51.15	328.88	5.31	-45.84
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)=CC=C21	REAL300017240656	0	44	-1.0	-50.22	374.88	6.52	-43.70
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C2	REAL300017240657	0	30	-1.0	-51.23	297.21	5.63	-45.60
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)O1	REAL300017240658	0	36	-1.0	-58.92	333.07	1.17	-57.75
CN1C=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(C2=CC=CC=C2)=N1	REAL300017240659	0	40	-1.0	-50.52	343.25	6.10	-44.42
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1)C2	REAL300017240660	0	36	-1.0	-53.00	341.25	2.40	-50.60
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C=CC1=CC=C(F)C=C1)C2	REAL300017240661	0	34	-1.0	-48.71	309.58	6.21	-42.50
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C=CC1=CC=CC(Br)=C1)C2	REAL300017240662	0	34	-1.0	-48.68	324.08	6.75	-41.93
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C=CC1=CC=C(Br)C=C1)C2	REAL300017240663	0	34	-1.0	-48.22	324.46	6.77	-41.45
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(C3CC3)S1)C2	REAL300017240664	0	34	-1.0	-47.57	315.09	6.28	-41.29
COC(=O)C1CCCCN1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240665	0	41	-1.0	-55.06	329.54	5.30	-49.76
CC1(C)CCC(C)(C)C2=CC(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)=CC=C21	REAL300017240666	0	52	-1.0	-48.10	400.58	9.14	-38.96
N#CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017240667	0	33	-1.0	-50.00	316.33	5.78	-44.22
COC1=CC=C(C=C(C)S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240668	0	41	-1.0	-58.87	348.86	5.94	-52.93
COC(=O)C=CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240669	0	40	-1.0	-52.02	358.16	6.69	-45.33
CCOC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=NN1	REAL300017240670	0	36	-1.0	-50.61	330.13	2.82	-47.79
CCOC(=O)C1=N[N-]C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240670	1	35	-2.0	-114.46	328.16	2.46	-112.00
CCOC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=N[N-]1	REAL300017240670	1	35	-2.0	-114.31	328.26	2.46	-111.85
COC1=CSC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1OC	REAL300017240671	0	35	-1.0	-49.97	322.72	3.04	-46.93
CC1(C)[C@@H]2CC[C@@]1(C)CN(C(=O)N1C[C@@H]3C[C@]3(C(=O)[O-])C1)C2	REAL300017240672	0	47	-1.0	-59.99	331.38	9.09	-50.90
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)N1C[C@@H]3CCCC[C@@H]3C1)C2	REAL300017240673	0	42	-1.0	-49.55	331.60	5.25	-44.30
CN(CCC1=CC=CC=C1)S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240674	0	41	-1.0	-49.72	351.62	6.82	-42.90
O=C([O-])[C@]12C[C@H]1CN(C(=O)N(C1=CC=CC=C1)C1=CC=CC=C1)C2	REAL300017240675	0	41	-1.0	-50.95	329.68	10.96	-39.99
O=C([O-])[C@]12C[C@H]1CN(C(=O)N1CCC(CC3=CC=CC=C3)CC1)C2	REAL300017240676	0	47	-1.0	-52.19	360.64	10.94	-41.25
CC(C)(C)OC(=O)N1CCN(C(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)CC1	REAL300017240677	0	48	-1.0	-51.78	365.07	7.48	-44.30
CN(C(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1)C1CCS(=O)(=O)C1	REAL300017240678	0	37	-1.0	-68.28	301.12	3.18	-65.10
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240679	0	49	-1.0	-53.86	377.45	8.20	-45.66
COC1=C(Br)C=CC(F)=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240680	0	34	-1.0	-49.41	320.79	6.10	-43.31
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F)C2	REAL300017240681	0	34	-1.0	-48.34	318.19	5.58	-42.76
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1)C2	REAL300017240682	0	34	-1.0	-60.51	316.18	4.51	-56.00
CN1N=C2C=CC=CC2=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240683	0	36	-1.0	-55.97	313.74	4.67	-51.30
CN1C=CC2=CC(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)=CC=C21	REAL300017240684	0	37	-1.0	-52.53	324.01	6.77	-45.76
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F)C2	REAL300017240685	0	33	-1.0	-52.43	302.95	6.42	-46.01
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC(Cl)=C3OCCCOC3=C1)C2	REAL300017240686	0	39	-1.0	-48.48	349.18	5.50	-42.98
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC(Cl)=C(Cl)S1)C2	REAL300017240687	0	27	-1.0	-45.36	295.59	5.15	-40.21
CN1N=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1Cl	REAL300017240688	0	30	-1.0	-48.32	288.58	3.02	-45.30
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240689	0	43	-1.0	-58.23	361.77	7.14	-51.09
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC2=C1N(C)C(=O)C2(C)C	REAL300017240690	0	47	-1.0	-51.72	389.78	6.70	-45.02
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=C(Cl)N=C3C=C(Cl)C=CN31)C2	REAL300017240691	0	33	-1.0	-56.87	327.76	6.21	-50.66
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1)C2	REAL300017240692	0	35	-1.0	-55.17	324.18	5.47	-49.70
COC(=O)[C@@H]1CCCN1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240693	0	38	-1.0	-53.52	327.78	4.40	-49.12
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=C(I)C=CS1)C2	REAL300017240694	0	27	-1.0	-47.63	284.52	5.30	-42.33
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC(OC3=CC=CC=C3)=C1)C2	REAL300017240695	0	41	-1.0	-48.99	359.57	7.81	-41.18
CC(F)(F)C1=CC=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240696	0	36	-1.0	-56.69	310.11	6.88	-49.81
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C3NC(=O)C(F)(F)C3=C1)C2	REAL300017240697	0	35	-1.0	-50.42	325.17	3.59	-46.83
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(Cl)C3=NSN=C31)C2	REAL300017240698	0	31	-1.0	-57.28	312.56	3.63	-53.65
COCN1N=CC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240699	0	34	-1.0	-56.75	304.30	1.03	-55.72
CC1=CC(Cl)=NC=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240700	0	32	-1.0	-47.97	286.87	3.90	-44.07
C=C(C)COC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240701	0	41	-1.0	-58.82	354.37	6.48	-52.34
CCN1C=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(C2CC2)=N1	REAL300017240702	0	40	-1.0	-55.23	344.89	5.37	-49.86
CC1=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C2=NSN=C2C=C1	REAL300017240703	0	34	-1.0	-57.57	304.27	4.18	-53.39
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC3=CC=C(Cl)C=C3C=C1)C2	REAL300017240704	0	36	-1.0	-51.64	334.13	7.57	-44.07
CC(=O)OC1CCN(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C1	REAL300017240705	0	38	-1.0	-51.42	331.12	3.98	-47.44
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC(Cl)=CC(C3=CC=CC=C3)=C1)C2	REAL300017240706	0	40	-1.0	-48.19	362.20	8.89	-39.30
CCC1=CC(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=CC=C1Br	REAL300017240707	0	36	-1.0	-46.45	329.94	6.84	-39.61
CC1=NN(C2CCCC2)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240708	0	43	-1.0	-53.91	356.91	6.02	-47.89
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC(Cl)=CS1)C2	REAL300017240709	0	27	-1.0	-46.37	278.54	4.48	-41.89
COCCC1=CC=C(OC)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240710	0	44	-1.0	-49.23	372.53	5.15	-44.08
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC3=CC=CC=C3C=C1Cl)C2	REAL300017240711	0	36	-1.0	-57.62	323.05	7.37	-50.25
CN1N=C2CCOCC2=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240712	0	38	-1.0	-49.34	322.10	2.74	-46.60
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC=C1C1CC1)C2	REAL300017240713	0	37	-1.0	-49.59	302.77	6.64	-42.95
CC1(C)CCN(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)CC1	REAL300017240714	0	41	-1.0	-50.00	324.12	4.86	-45.14
CC(=O)OCC1CCN(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)CC1	REAL300017240715	0	44	-1.0	-56.51	366.89	5.54	-50.97
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240716	0	44	-1.0	-69.18	379.84	5.48	-63.70
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)N1CCN(CC(F)F)CC1)C2	REAL300017240717	0	40	-1.0	-47.89	335.21	2.62	-45.27
COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(C)=N1	REAL300017240718	0	36	-1.0	-47.87	305.59	2.18	-45.69
COC1=NC=C(C)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240719	0	36	-1.0	-52.72	315.21	2.67	-50.05
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(OC3CCOCC3)C=C1)C2	REAL300017240720	0	45	-1.0	-48.69	372.84	5.32	-43.37
COC1=NC=C(Cl)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240721	0	33	-1.0	-56.08	311.70	2.50	-53.58
COC1=NC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1C	REAL300017240722	0	36	-1.0	-52.72	318.80	2.20	-50.52
CC(C)CN1C=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=N1	REAL300017240723	0	39	-1.0	-55.01	334.45	4.93	-50.08
CC1=NN(C(C)C)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240724	0	39	-1.0	-49.77	328.85	4.47	-45.30
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CSC(C(F)(F)F)=N1)C2	REAL300017240725	0	29	-1.0	-48.01	297.85	3.03	-44.98
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl)C2	REAL300017240726	0	34	-1.0	-58.10	333.14	6.95	-51.15
COC(=O)C1=NC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1C	REAL300017240727	0	38	-1.0	-53.57	338.26	4.16	-49.41
N#CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240728	0	33	-1.0	-56.07	310.57	6.90	-49.17
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=NN1CC1CC1)C2	REAL300017240729	0	37	-1.0	-48.14	316.84	5.24	-42.90
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=NN1C1=CC=CC=C1)C2	REAL300017240730	0	37	-1.0	-48.51	326.74	6.21	-42.30
COC1=NOC(CS(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240731	0	33	-1.0	-52.67	301.85	1.31	-51.36
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)N1CCC3=CC=CN=C31)C2	REAL300017240732	0	35	-1.0	-53.16	306.53	5.18	-47.98
CC1=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=NN1C(C)C	REAL300017240733	0	39	-1.0	-47.16	329.47	4.60	-42.56
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC(C3CC3(F)F)=C1)C2	REAL300017240734	0	37	-1.0	-49.17	330.75	7.17	-42.00
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CN=CC(C(F)F)=C1)C2	REAL300017240735	0	32	-1.0	-52.72	298.84	3.82	-48.90
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C1	REAL300017240736	0	44	-1.0	-49.24	378.46	8.57	-40.67
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(C3CC3(F)F)C=C1)C2	REAL300017240737	0	37	-1.0	-53.12	331.35	6.99	-46.13
O=C([O-])[C@]12C[C@H]1CN(C(=O)N1CCC(C(F)(F)F)CC1)C2	REAL300017240738	0	37	-1.0	-52.40	299.87	7.62	-44.78
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CNC3=CC(Cl)=CC=C31)C2	REAL300017240739	0	34	-1.0	-55.28	318.42	5.14	-50.14
O=C([O-])[C@]12C[C@H]1CN(C(=O)N1CC=C(Br)CC1)C2	REAL300017240740	0	32	-1.0	-48.68	276.32	7.01	-41.67
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC(C(F)F)=CC=C1F)C2	REAL300017240741	0	33	-1.0	-54.92	309.31	6.01	-48.91
CN(C1CCS(=O)(=O)C1)S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240742	0	38	-1.0	-64.61	328.45	0.64	-63.97
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)N1CC3CCC(C1)O3)C2	REAL300017240743	0	37	-1.0	-56.66	300.30	2.89	-53.77
O=C([O-])C1CC2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@]4(C(=O)[O-])C3)C=C2C1	REAL300017240744	0	39	-2.0	-104.90	343.17	7.20	-97.70
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=CC=C1C1CC1(F)F)C2	REAL300017240745	0	37	-1.0	-48.27	310.97	6.60	-41.67
CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(Cl)=C1Cl	REAL300017240746	0	33	-1.0	-52.03	311.74	6.38	-45.65
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F)C2	REAL300017240747	0	34	-1.0	-48.38	320.41	4.82	-43.56
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=C(F)N(C3=CC=CC=C3)N=C1)C2	REAL300017240748	0	37	-1.0	-51.46	337.73	6.07	-45.39
COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C(C(F)F)=C1	REAL300017240749	0	37	-1.0	-62.29	322.78	5.32	-56.97
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)N1C[C@@H]2C[C@]2(C(=O)[O-])C1	REAL300017240750	0	36	-1.0	-46.88	332.89	3.02	-43.86
CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C2=NC=CC=C12	REAL300017240751	0	38	-1.0	-57.99	326.92	6.30	-51.69
O=C([O-])[C@]12C[C@H]1CN(C(=O)N1CC(OCC3=CC=CC=C3)C1)C2	REAL300017240752	0	42	-1.0	-52.83	347.52	8.23	-44.60
CC(C)(C)OC(=O)NC1CN(C(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C1	REAL300017240753	0	45	-1.0	-55.90	358.43	5.02	-50.88
CC(=O)OCC1CCN(C(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)CC1	REAL300017240754	0	43	-1.0	-55.90	339.63	8.31	-47.59
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)N1CC=C(Br)CC1)C2	REAL300017240755	0	33	-1.0	-46.42	302.72	4.52	-41.90
CCC1=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C(C(=O)[O-])O1	REAL300017240756	0	35	-2.0	-119.45	319.17	5.04	-114.41
CC1=CC=C(OC(C)C)C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)=C1	REAL300017240757	0	43	-1.0	-52.50	357.47	6.81	-45.69
CC1=C(S(=O)(=O)N2C[C@@H]3C[C@]3(C(=O)[O-])C2)C=C(Cl)S1	REAL300017240758	0	30	-1.0	-44.48	290.05	5.17	-39.31
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=CNC3=CC(C(F)(F)F)=CC=C31)C2	REAL300017240759	0	37	-1.0	-55.54	340.68	5.63	-49.91
O=C([O-])[C@]12C[C@H]1CN(S(=O)(=O)C1=C3CCCCN3N=C1)C2	REAL300017240760	0	37	-1.0	-47.30	309.32	4.11	-43.19
CCN1C=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017240761	0	41	-2.0	-122.51	340.94	5.89	-116.62
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240762	0	46	-2.0	-121.06	363.65	7.10	-113.96
CC1(C)CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCCC3)(C(=O)[O-])C1	REAL300017240763	0	47	-2.0	-125.44	368.19	7.70	-117.74
CC1(C)CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCC3)(C(=O)[O-])C1	REAL300017240764	0	44	-2.0	-124.31	354.76	6.92	-117.39
CC1(C)CC(NS(=O)(=O)C2=CC(F)=CC(Cl)=C2)(C(=O)[O-])C1	REAL300017240765	0	35	-1.0	-51.25	307.62	5.72	-45.53
CC1(C)CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2Cl)(C(=O)[O-])C1	REAL300017240766	0	37	-2.0	-112.01	326.01	5.75	-106.26
CC1(C)CC(NS(=O)(=O)C2=CC=C(Cl)C(C(=O)[O-])=C2)(C(=O)[O-])C1	REAL300017240767	0	37	-2.0	-99.05	325.15	6.09	-92.96
CC1(C)CC(NS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)(C(=O)[O-])C1	REAL300017240768	0	37	-2.0	-127.63	312.53	5.69	-121.94
CC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017240769	0	40	-2.0	-102.50	328.72	6.20	-96.30
CC1(C)CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)(C(=O)[O-])C1	REAL300017240770	0	37	-2.0	-102.80	312.48	5.69	-97.11
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=C1C	REAL300017240771	0	43	-2.0	-132.70	341.64	6.88	-125.82
CC1(C)CC(NS(=O)(=O)C2=CC=C(CC(=O)[O-])S2)(C(=O)[O-])C1	REAL300017240772	0	37	-2.0	-109.46	326.72	5.59	-103.87
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240773	0	40	-2.0	-129.26	322.03	6.32	-122.94
CC1(C)CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CS2)(C(=O)[O-])C1	REAL300017240774	0	34	-2.0	-100.40	305.30	4.67	-95.73
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240775	0	43	-2.0	-129.21	340.64	7.12	-122.09
CN1C=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017240776	0	38	-2.0	-121.17	319.64	5.04	-116.13
CC1=C(C(=O)[O-])SC(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=C1	REAL300017240777	0	37	-2.0	-108.75	321.22	5.32	-103.43
CC1=C(C(=O)[O-])C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=C(C)O1	REAL300017240778	0	40	-2.0	-145.36	322.62	5.66	-139.70
CC1(C)CC(NS(=O)(=O)C2=CC(C(=O)[O-])=C(F)C=C2Cl)(C(=O)[O-])C1	REAL300017240779	0	37	-2.0	-111.26	330.72	5.64	-105.62
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240780	0	40	-2.0	-109.37	321.94	5.86	-103.51
CCC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017240781	0	43	-2.0	-102.59	347.02	6.86	-95.73
CC1=CC(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=CC=C1C(=O)[O-]	REAL300017240782	0	40	-2.0	-102.07	328.51	6.22	-95.85
CC1(C)CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C(C(F)(F)F)=C2)(C(=O)[O-])C1	REAL300017240783	0	40	-2.0	-102.63	342.80	6.50	-96.13
CC1(C)CC(NC(=O)OCC2C3=CC=CC=C3C3=CC=CC=C32)(C(=O)[O-])C1	REAL300017240784	0	49	-1.0	-59.17	392.85	12.03	-47.14
CC1(C)CC(NS(=O)(=O)C2=CC=C(S(N)(=O)=O)C=C2)(C(=O)[O-])C1	REAL300017240785	0	40	-1.0	-59.75	338.44	0.08	-59.67
CC1(C)CC(NS(=O)(=O)CC2=CC=CC=C2C#N)(C(=O)[O-])C1	REAL300017240786	0	39	-1.0	-58.31	326.69	6.20	-52.11
CC1=CC(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=CC([N+](=O)[O-])=C1C	REAL300017240787	0	43	-1.0	-64.06	348.08	6.96	-57.10
CC1=CC([N+](=O)[O-])=CC(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=C1C	REAL300017240788	0	43	-1.0	-65.93	341.50	7.00	-58.93
CC1(C)CC(NS(=O)(=O)C2=CC=C3OCCOC3=C2)(C(=O)[O-])C1	REAL300017240789	0	41	-1.0	-60.49	328.71	4.27	-56.22
CC1(C)CC(NS(=O)(=O)C=CC2=CC=CC=C2)(C(=O)[O-])C1	REAL300017240790	0	39	-1.0	-57.36	317.63	6.43	-50.93
CN1C=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C(=O)N(C)C1=O	REAL300017240791	0	41	-1.0	-53.36	321.70	3.80	-49.56
CN1C=C(S(=O)(=O)[N-]C2(C(=O)[O-])CC(C)(C)C2)C(=O)N(C)C1=O	REAL300017240791	1	40	-2.0	-129.33	334.51	4.14	-125.19
CC1=NN(C)C(C)=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240792	0	41	-1.0	-51.48	317.16	3.85	-47.63
CC1=NNC(C)=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240793	0	38	-1.0	-55.47	296.31	2.63	-52.84
CC1(C)CC(NS(=O)(=O)C2=CC=C3NC(=O)OC3=C2)(C(=O)[O-])C1	REAL300017240794	0	38	-1.0	-61.71	315.76	2.62	-59.09
COC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1	REAL300017240795	0	39	-1.0	-55.97	313.69	4.42	-51.55
CC1(C)CC(NS(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])(C(=O)[O-])C1	REAL300017240796	0	37	-1.0	-60.84	297.56	6.54	-54.30
CCOC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1	REAL300017240797	0	42	-1.0	-55.64	335.54	5.35	-50.29
CC1(C)CC(NS(=O)(=O)C2=CC=C(F)C=C2F)(C(=O)[O-])C1	REAL300017240798	0	35	-1.0	-42.25	286.54	4.49	-37.76
CC1(C)CC(NS(=O)(=O)C2=CC=C(F)C=C2)(C(=O)[O-])C1	REAL300017240799	0	35	-1.0	-53.37	290.61	5.19	-48.18
CC1(C)CC(NS(=O)(=O)C2=CC=CC(F)=C2)(C(=O)[O-])C1	REAL300017240800	0	35	-1.0	-59.18	290.58	5.18	-54.00
CC1=CC(C)=C(C)C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=C1C	REAL300017240801	0	47	-1.0	-56.14	339.22	7.44	-48.70
CC1=CC(C)=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C(C)=C1	REAL300017240802	0	44	-1.0	-56.52	329.42	7.16	-49.36
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240803	0	50	-1.0	-61.61	369.83	8.07	-53.54
CC1(C)CC(NS(=O)(=O)C2=CC=C(Cl)C(Cl)=C2)(C(=O)[O-])C1	REAL300017240804	0	35	-1.0	-54.23	316.11	6.09	-48.14
CC1(C)CC(NS(=O)(=O)C2=CC=C(F)C(F)=C2)(C(=O)[O-])C1	REAL300017240805	0	35	-1.0	-55.24	296.90	5.23	-50.01
CC1(C)CC(NS(=O)(=O)C2=CC(Cl)=CC=C2Cl)(C(=O)[O-])C1	REAL300017240806	0	35	-1.0	-39.47	314.35	5.70	-33.77
CC1(C)CC(NS(=O)(=O)C2=CC=CC(C(F)(F)F)=C2)(C(=O)[O-])C1	REAL300017240807	0	38	-1.0	-59.24	323.24	6.14	-53.10
CC1(C)CC(NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)(C(=O)[O-])C1	REAL300017240808	0	38	-1.0	-41.10	306.94	6.04	-35.06
CC1(C)CC(NS(=O)(=O)C2=CC=CC=C2F)(C(=O)[O-])C1	REAL300017240809	0	35	-1.0	-45.63	280.12	4.42	-41.21
CC1(C)CC(NS(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)(C(=O)[O-])C1	REAL300017240810	0	38	-1.0	-48.71	336.07	6.54	-42.17
CC1(C)CC(NS(=O)(=O)C2=CC=CC(Cl)=C2)(C(=O)[O-])C1	REAL300017240811	0	35	-1.0	-57.99	300.91	5.63	-52.36
CC1(C)CC(NS(=O)(=O)C2=CC(C(F)(F)F)=CC=C2Cl)(C(=O)[O-])C1	REAL300017240812	0	38	-1.0	-39.37	336.34	6.18	-33.19
CC(=O)C1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1	REAL300017240813	0	40	-1.0	-55.02	325.29	5.53	-49.49
CC1=CC=C(C)C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=C1	REAL300017240814	0	41	-1.0	-43.36	322.79	6.10	-37.26
CC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1C	REAL300017240815	0	41	-1.0	-58.14	322.65	6.34	-51.80
CC1(C)CC(NS(=O)(=O)C2=CC=CC(OC(F)(F)F)=C2F)(C(=O)[O-])C1	REAL300017240816	0	39	-1.0	-46.15	325.98	4.23	-41.92
CCOC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=C1	REAL300017240817	0	44	-1.0	-52.89	377.85	7.23	-45.66
CC1(C)CC(NS(=O)(=O)C2=CC=C(C#N)C(F)=C2)(C(=O)[O-])C1	REAL300017240818	0	36	-1.0	-55.98	310.78	5.54	-50.44
CC1(C)CC(NS(=O)(=O)CCC2CCOCC2)(C(=O)[O-])C1	REAL300017240819	0	45	-1.0	-58.72	342.18	4.52	-54.20
CC1=CC(C)=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)S1	REAL300017240820	0	38	-1.0	-45.57	314.46	5.23	-40.34
CC1(C)CC(NS(=O)(=O)C2=CC=C3C(=O)CCCC3=C2)(C(=O)[O-])C1	REAL300017240821	0	44	-1.0	-61.10	348.85	6.72	-54.38
CC1(C)CC(NS(=O)(=O)C2=CC=C(Cl)C3=NON=C32)(C(=O)[O-])C1	REAL300017240822	0	36	-1.0	-45.69	308.87	4.08	-41.61
CC1(C)CC(NS(=O)(=O)CC2=CC=C(C(F)F)C=C2)(C(=O)[O-])C1	REAL300017240823	0	41	-1.0	-59.36	340.54	6.83	-52.53
CN1C=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C(C(F)(F)F)=N1	REAL300017240824	0	38	-1.0	-42.79	321.84	3.18	-39.61
CN1C=C(S(=O)(=O)[N-]C2(C(=O)[O-])CC(C)(C)C2)C(C(F)(F)F)=N1	REAL300017240824	1	37	-2.0	-126.32	320.62	3.98	-122.34
CC1=CC=CC(C)=C1CS(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240825	0	44	-1.0	-58.35	338.71	7.15	-51.20
CC1(C)CC(NS(=O)(=O)C2=CC(Cl)=C(F)C=C2[N+](=O)[O-])(C(=O)[O-])C1	REAL300017240826	0	37	-1.0	-51.12	319.61	6.97	-44.15
CC1(C)CC([N-]S(=O)(=O)C2=CC(Cl)=C(F)C=C2[N+](=O)[O-])(C(=O)[O-])C1	REAL300017240826	1	36	-2.0	-125.46	325.54	7.16	-118.30
COC(=O)C1=CC(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=C(F)C=C1C	REAL300017240827	0	44	-1.0	-42.72	350.00	5.58	-37.14
CC1(C)CC(NS(=O)(=O)C2=C(F)C=CS2)(C(=O)[O-])C1	REAL300017240828	0	32	-1.0	-57.01	280.35	4.21	-52.80
CC1(C)CC([N-]S(=O)(=O)C2=C(F)C=CS2)(C(=O)[O-])C1	REAL300017240828	1	31	-2.0	-136.25	284.85	4.39	-131.86
CC1(C)CC(NS(=O)(=O)CCC2CCOC2)(C(=O)[O-])C1	REAL300017240829	0	42	-1.0	-59.08	325.56	3.85	-55.23
CC1=CC2=CC(S(=O)(=O)NC3(C(=O)[O-])CC(C)(C)C3)=CC=C2N=C1Cl	REAL300017240830	0	43	-1.0	-57.45	360.47	6.51	-50.94
COC(CS(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1)C1=CC=CC=C1	REAL300017240831	0	45	-1.0	-60.16	361.95	5.84	-54.32
CC1(C)CC(NS(=O)(=O)CC2CCCCC2(F)F)(C(=O)[O-])C1	REAL300017240832	0	44	-1.0	-55.96	336.13	6.49	-49.47
CC1(C)CC(NS(=O)(=O)CCOCC2=CC=CC=C2)(C(=O)[O-])C1	REAL300017240833	0	45	-1.0	-56.40	364.27	5.99	-50.41
CC1(C)CC(NS(=O)(=O)C2=CC=CC3=C(Cl)C=CN=C23)(C(=O)[O-])C1	REAL300017240834	0	40	-1.0	-44.18	325.50	6.30	-37.88
CCOC(=O)C1=CC=C(CS(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1	REAL300017240835	0	47	-1.0	-59.89	385.03	7.56	-52.33
CC1(C)CC(NS(=O)(=O)CC2CC(F)(F)C2)(C(=O)[O-])C1	REAL300017240836	0	38	-1.0	-57.77	309.96	5.20	-52.57
COC1=CC(C(F)(F)F)=CC(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=C1	REAL300017240837	0	42	-1.0	-55.67	353.03	5.44	-50.23
CC1(C)CC(NS(=O)(=O)C2=CC=C(C3CC3)C=C2)(C(=O)[O-])C1	REAL300017240838	0	42	-1.0	-57.34	333.38	7.22	-50.12
COC1=CC=C2C=C(S(=O)(=O)NC3(C(=O)[O-])CC(C)(C)C3)CCC2=C1	REAL300017240839	0	47	-1.0	-57.45	365.62	6.72	-50.73
CC1(C)CC(NS(=O)(=O)C2=CC=C(OC3CC3)C=C2)(C(=O)[O-])C1	REAL300017240840	0	43	-1.0	-57.06	345.11	6.07	-50.99
CC1(C)CC(NS(=O)(=O)C2=CC=C(F)C(Cl)=C2)(C(=O)[O-])C1	REAL300017240841	0	35	-1.0	-54.25	306.79	5.68	-48.57
CC(=O)C1=CC=CC(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=C1	REAL300017240842	0	40	-1.0	-72.61	325.30	5.53	-67.08
CC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C(C)=C1	REAL300017240843	0	41	-1.0	-43.52	322.83	6.10	-37.42
CC1(C)CC(NS(=O)(=O)C2=CC=CC(Cl)=C2Cl)(C(=O)[O-])C1	REAL300017240844	0	35	-1.0	-39.62	313.24	5.53	-34.09
COC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1[N+](=O)[O-]	REAL300017240845	0	41	-1.0	-66.12	339.69	5.86	-60.26
CC(C)(C)C1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1	REAL300017240846	0	47	-1.0	-57.20	360.41	7.45	-49.75
CC(C)C1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1	REAL300017240847	0	44	-1.0	-57.28	344.43	7.06	-50.22
CCC(C)C1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1	REAL300017240848	0	47	-1.0	-57.12	362.88	7.72	-49.40
CN(C)S(=O)(=O)C1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1	REAL300017240849	0	46	-1.0	-58.27	379.71	3.13	-55.14
CC1(C)CC(NS(=O)(=O)C2=C(Cl)C=CC=C2Cl)(C(=O)[O-])C1	REAL300017240850	0	35	-1.0	-40.81	300.18	5.66	-35.15
CC1(C)CC(NS(=O)(=O)C2=CC=C(Cl)S2)(C(=O)[O-])C1	REAL300017240851	0	32	-1.0	-54.47	292.64	4.70	-49.77
CCCC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1	REAL300017240852	0	44	-1.0	-57.32	348.56	7.34	-49.98
COC1=CC=CC=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240853	0	39	-1.0	-42.67	299.25	4.76	-37.91
CC1(C)CC(NS(=O)(=O)C2=CC=C(Br)C=C2Cl)(C(=O)[O-])C1	REAL300017240854	0	35	-1.0	-37.95	319.16	5.68	-32.27
COC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1Br	REAL300017240855	0	39	-1.0	-58.46	333.92	5.09	-53.37
COC1=CC=C(NC(C)=O)C=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240856	0	46	-1.0	-51.27	356.01	3.59	-47.68
CC1(C)CC(NS(=O)(=O)C2=CC=C(F)C(F)=C2F)(C(=O)[O-])C1	REAL300017240857	0	35	-1.0	-45.34	292.75	4.54	-40.80
CC1(C)CC([N-]S(=O)(=O)C2=CC=C(F)C(F)=C2F)(C(=O)[O-])C1	REAL300017240857	1	34	-2.0	-122.64	304.73	5.45	-117.19
CC1(C)CC(NS(=O)(=O)C2=CC(Cl)=CC(Cl)=C2)(C(=O)[O-])C1	REAL300017240858	0	35	-1.0	-51.73	317.94	6.16	-45.57
CC1(C)CC(NS(=O)(=O)C2=CC=CC=C2Cl)(C(=O)[O-])C1	REAL300017240859	0	35	-1.0	-41.08	297.86	5.06	-36.02
CC1(C)CC(NS(=O)(=O)C2=CC=CC(Br)=C2)(C(=O)[O-])C1	REAL300017240860	0	35	-1.0	-57.78	305.36	5.74	-52.04
COC(=O)C1=CC=C(C(=O)OC)C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=C1	REAL300017240861	0	47	-1.0	-69.88	378.39	7.04	-62.84
CC1(C)CC([N-]S(=O)(=O)C2=C(F)C=CC=C2F)(C(=O)[O-])C1	REAL300017240862	0	34	-2.0	-142.15	295.76	5.56	-136.59
CC1(C)CC(NS(=O)(=O)C2=C(F)C=CC=C2F)(C(=O)[O-])C1	REAL300017240862	1	35	-1.0	-44.04	289.70	4.81	-39.23
CC1(C)CC(NS(=O)(=O)C2=CC=C(Cl)N=C2)(C(=O)[O-])C1	REAL300017240863	0	34	-1.0	-49.58	295.93	3.75	-45.83
CC1(C)CC(NS(=O)(=O)C2=CC=CC(C#N)=C2)(C(=O)[O-])C1	REAL300017240864	0	36	-1.0	-61.40	304.87	5.51	-55.89
CC1(C)CC(NS(=O)(=O)C2=CC=C(C#N)C=C2)(C(=O)[O-])C1	REAL300017240865	0	36	-1.0	-54.42	305.01	5.51	-48.91
CC1(C)CC(NS(=O)(=O)C2=CC=C(Cl)C=C2F)(C(=O)[O-])C1	REAL300017240866	0	35	-1.0	-42.28	296.86	4.94	-37.34
CC1(C)CC(NS(=O)(=O)C2=CC=C(Cl)C=C2C(F)(F)F)(C(=O)[O-])C1	REAL300017240867	0	38	-1.0	-37.94	326.17	6.62	-31.32
CC1(C)CC(NS(=O)(=O)C2=CC=CC=C2C#N)(C(=O)[O-])C1	REAL300017240868	0	36	-1.0	-41.62	302.62	4.69	-36.93
CC1=CC(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=CC=C1Br	REAL300017240869	0	38	-1.0	-53.72	323.73	6.32	-47.40
CC1(C)CC(NS(=O)(=O)C2=CC=CC=C2Br)(C(=O)[O-])C1	REAL300017240870	0	35	-1.0	-40.70	301.03	5.21	-35.49
CC1(C)CC(NS(=O)(=O)C2=CC=C(OC(F)(F)F)C=C2)(C(=O)[O-])C1	REAL300017240871	0	39	-1.0	-54.08	330.18	4.92	-49.16
CC1=C(C)C(C)=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C(C)=C1C	REAL300017240872	0	50	-1.0	-57.97	355.70	7.99	-49.98
CC1(C)CC(NS(=O)(=O)C2=CC=C3OCCCOC3=C2)(C(=O)[O-])C1	REAL300017240873	0	44	-1.0	-59.68	346.88	5.07	-54.61
CC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1[N+](=O)[O-]	REAL300017240874	0	40	-1.0	-51.18	328.44	6.31	-44.87
CC1(C)CC(NS(=O)(=O)C2=CC=C(Br)S2)(C(=O)[O-])C1	REAL300017240875	0	32	-1.0	-54.47	297.29	4.81	-49.66
COC1=CC=C(Br)C=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240876	0	39	-1.0	-39.60	320.81	5.34	-34.26
CC1=CC(C(C)(C)C)=CC(C)=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240877	0	53	-1.0	-55.92	384.21	8.82	-47.10
CC1(C)CC(NS(=O)(=O)C2=CC=C(C3CCCCC3)C=C2)(C(=O)[O-])C1	REAL300017240878	0	51	-1.0	-57.11	386.02	8.92	-48.19
CC1(C)CC(NS(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)(C(=O)[O-])C1	REAL300017240879	0	38	-1.0	-52.75	322.91	6.12	-46.63
CC1(C)CC(NS(=O)(=O)C2=CC=C3CCCCC3=C2)(C(=O)[O-])C1	REAL300017240880	0	45	-1.0	-57.60	346.91	7.61	-49.99
COC1=CC=C(OC)C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=C1	REAL300017240881	0	43	-1.0	-43.83	329.01	4.01	-39.82
COC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1OC	REAL300017240882	0	43	-1.0	-58.12	342.92	4.32	-53.80
CC1(C)CC(NS(=O)(=O)C2=CC=C3CCCC3=C2)(C(=O)[O-])C1	REAL300017240883	0	42	-1.0	-59.17	329.73	7.03	-52.14
CC1=NOC(C)=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240884	0	37	-1.0	-46.79	293.49	3.92	-42.87
COC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C(OC)=C1	REAL300017240885	0	43	-1.0	-44.38	328.67	4.06	-40.32
CC1(C)CC(NS(=O)(=O)C2=CC3=CC=CC=C3CC2)(C(=O)[O-])C1	REAL300017240886	0	43	-1.0	-58.12	336.14	7.42	-50.70
CC1=CC(Cl)=C(C)C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=C1Cl	REAL300017240887	0	41	-1.0	-52.71	337.23	7.26	-45.45
CCC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1	REAL300017240888	0	41	-1.0	-57.49	327.06	6.56	-50.93
CC1(C)CC(NS(=O)(=O)C2=CC(F)=CC=C2F)(C(=O)[O-])C1	REAL300017240889	0	35	-1.0	-40.90	286.33	4.50	-36.40
CC1(C)CC([N-]S(=O)(=O)C2=CC(F)=CC=C2F)(C(=O)[O-])C1	REAL300017240889	1	34	-2.0	-132.70	298.53	5.40	-127.30
COC1=CC=C(C)C=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240890	0	42	-1.0	-43.32	320.98	5.38	-37.94
CC1=CC=C(Br)C=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240891	0	38	-1.0	-41.05	322.66	6.06	-34.99
COC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1NC(C)=O	REAL300017240892	0	46	-1.0	-73.37	367.44	3.42	-69.95
CC1(C)CC(NS(=O)(=O)C2=CC=C3NC(=O)CCC3=C2)(C(=O)[O-])C1	REAL300017240893	0	43	-1.0	-58.33	343.88	4.30	-54.03
CC1(C)CC(NS(=O)(=O)C2=CC=C3NC(=O)NC3=C2)(C(=O)[O-])C1	REAL300017240894	0	39	-1.0	-55.11	319.95	1.95	-53.16
CC1(C)CC(NS(=O)(=O)C2=CC=C3NC(=O)CC3=C2)(C(=O)[O-])C1	REAL300017240895	0	40	-1.0	-56.74	326.21	3.57	-53.17
CCOC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1OCC	REAL300017240896	0	49	-1.0	-58.16	386.63	6.16	-52.00
CC1(C)CC(NS(=O)(=O)C2=CC=C(Cl)C=C2)(C(=O)[O-])C1	REAL300017240897	0	35	-1.0	-53.57	300.93	5.64	-47.93
CC1(C)CC(NS(=O)(=O)C2=CC=C(Br)C=C2)(C(=O)[O-])C1	REAL300017240898	0	35	-1.0	-53.37	305.50	5.75	-47.62
CC1(C)CC(NS(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2)(C(=O)[O-])C1	REAL300017240899	0	37	-1.0	-51.44	312.27	5.79	-45.65
CC1(C)CC(NS(=O)(=O)C2=CC3=CC=CC=C3C=C2)(C(=O)[O-])C1	REAL300017240900	0	41	-1.0	-58.96	329.94	7.40	-51.56
CC(=O)NC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1	REAL300017240901	0	42	-1.0	-60.00	340.87	4.01	-55.99
CC1(C)CC(NS(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2)(C(=O)[O-])C1	REAL300017240902	0	37	-1.0	-64.82	312.27	5.79	-59.03
CC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240903	0	40	-1.0	-66.13	321.83	6.41	-59.72
CC1(C)CC(NS(=O)(=O)C2=CC3=CC(F)=CC=C3O2)(C(=O)[O-])C1	REAL300017240904	0	38	-1.0	-56.91	321.51	5.79	-51.12
CC1(C)CC([N-]S(=O)(=O)C2=CC3=CC(F)=CC=C3O2)(C(=O)[O-])C1	REAL300017240904	1	37	-2.0	-127.64	323.43	5.77	-121.87
CC1(C)CC(NS(=O)(=O)C2=C(Cl)C3=CC=CC=C3S2)(C(=O)[O-])C1	REAL300017240905	0	38	-1.0	-61.52	329.17	6.65	-54.87
CC1(C)CC([N-]S(=O)(=O)C2=C(Cl)C3=CC=CC=C3S2)(C(=O)[O-])C1	REAL300017240905	1	37	-2.0	-137.07	341.92	7.24	-129.83
CC1(C)CC(NS(=O)(=O)CC2=CC=C(Br)C(F)=C2)(C(=O)[O-])C1	REAL300017240906	0	38	-1.0	-38.76	334.80	6.05	-32.71
CC1(C)CC(NS(=O)(=O)CC2=CC=CC(S(C)(=O)=O)=C2)(C(=O)[O-])C1	REAL300017240907	0	44	-1.0	-52.06	368.48	2.90	-49.16
CC1(C)CC(NS(=O)(=O)C2=CN=C(Cl)C(Br)=C2)(C(=O)[O-])C1	REAL300017240908	0	34	-1.0	-48.98	315.51	4.21	-44.77
CC1(C)CC(NS(=O)(=O)C2=C3OC=CC3=CC=C2)(C(=O)[O-])C1	REAL300017240909	0	38	-1.0	-46.09	302.18	5.17	-40.92
CC1(C)CC(NS(=O)(=O)CCC2CCCC2)(C(=O)[O-])C1	REAL300017240910	0	44	-1.0	-56.59	334.57	6.36	-50.23
CC1(C)CC(NS(=O)(=O)CCC2CCCCC2)(C(=O)[O-])C1	REAL300017240911	0	47	-1.0	-41.65	349.81	6.34	-35.31
CC1(C)CC(NS(=O)(=O)C2=CNN=C2Cl)(C(=O)[O-])C1	REAL300017240912	0	32	-1.0	-41.40	282.32	1.34	-40.06
CC1(C)CC([N-]S(=O)(=O)C2=CNN=C2Cl)(C(=O)[O-])C1	REAL300017240912	1	31	-2.0	-123.19	283.93	2.06	-121.13
CC1=CC2=CC=C(S(=O)(=O)NC3(C(=O)[O-])CC(C)(C)C3)C=C2C=C1	REAL300017240913	0	44	-1.0	-58.37	351.32	8.05	-50.32
CC1(C)CC(NS(=O)(=O)C2=C(Cl)C=CS2)(C(=O)[O-])C1	REAL300017240914	0	32	-1.0	-55.75	288.46	4.72	-51.03
CC1(C)CC([N-]S(=O)(=O)C2=C(Cl)C=CS2)(C(=O)[O-])C1	REAL300017240914	1	31	-2.0	-131.12	293.15	4.85	-126.27
COC(=O)C1=CC(Cl)=C(C)C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=C1	REAL300017240915	0	44	-1.0	-61.48	364.34	6.84	-54.64
CC1=CSC(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=C1	REAL300017240916	0	35	-1.0	-57.11	297.26	4.74	-52.37
CC1(C)CC(NS(=O)(=O)C2=CC=C(OCC(=O)NC3CC3)C=C2)(C(=O)[O-])C1	REAL300017240917	0	50	-1.0	-60.58	405.77	5.67	-54.91
CC(C)C(=O)NC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1	REAL300017240918	0	48	-1.0	-58.86	380.52	5.48	-53.38
CC1(C)CC(NS(=O)(=O)CC2=C(F)C=CC=C2Cl)(C(=O)[O-])C1	REAL300017240919	0	38	-1.0	-61.28	327.31	6.44	-54.84
CC1(C)CC(NS(=O)(=O)C2=C(F)C3=CC=CC=C3C=C2)(C(=O)[O-])C1	REAL300017240920	0	41	-1.0	-50.08	325.49	6.68	-43.40
CCC1=CC(CC)=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C(CC)=C1	REAL300017240921	0	53	-1.0	-55.11	372.76	9.00	-46.11
CC1(C)CC(NS(=O)(=O)C2=CC=C3CCOC3=C2)(C(=O)[O-])C1	REAL300017240922	0	40	-1.0	-62.85	319.87	4.97	-57.88
CC1=CC([N+](=O)[O-])=C(C)C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=C1	REAL300017240923	0	43	-1.0	-51.34	338.55	6.92	-44.42
CC1(C)CC(NS(=O)(=O)C2=CC=C3OCCC(=O)C3=C2)(C(=O)[O-])C1	REAL300017240924	0	42	-1.0	-57.60	340.17	4.88	-52.72
CC1(C)CC(NS(=O)(=O)C2=CC=C3SC(Cl)=NC3=C2)(C(=O)[O-])C1	REAL300017240925	0	37	-1.0	-51.53	332.37	5.05	-46.48
COC1=CC(OC)=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1Cl	REAL300017240926	0	43	-1.0	-41.07	344.65	4.63	-36.44
COC1=CC(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=CC=C1Cl	REAL300017240927	0	39	-1.0	-53.34	329.72	4.97	-48.37
CC1(C)CC(NS(=O)(=O)C2=CC3=C(C=C2F)NC(=O)O3)(C(=O)[O-])C1	REAL300017240928	0	38	-1.0	-40.02	311.87	1.92	-38.10
COC(=O)CC1=CC(OC)=CC=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240929	0	48	-1.0	-49.13	374.93	5.77	-43.36
CC1(C)CC(NS(=O)(=O)C2=CC=CC3=C2OC(F)(F)O3)(C(=O)[O-])C1	REAL300017240930	0	38	-1.0	-46.46	314.97	3.97	-42.49
CC1=CC(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=C(F)C=C1Br	REAL300017240931	0	38	-1.0	-43.16	319.61	5.60	-37.56
CC1(C)CC(NS(=O)(=O)C2=CC=C(C(F)(F)F)C=C2[N+](=O)[O-])(C(=O)[O-])C1	REAL300017240932	0	40	-1.0	-52.90	335.98	7.40	-45.50
CC1=CC=CC(Cl)=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240933	0	38	-1.0	-54.51	304.66	6.26	-48.25
CC1(C)CC(NS(=O)(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)(C(=O)[O-])C1	REAL300017240934	0	42	-1.0	-43.59	334.75	6.92	-36.67
CC1(C)CC(NS(=O)(=O)CCOCC2CCCC2)(C(=O)[O-])C1	REAL300017240935	0	48	-1.0	-54.86	369.37	5.71	-49.15
CC1(C)CC(NS(=O)(=O)C2=CC(F)=CC=C2OC(F)F)(C(=O)[O-])C1	REAL300017240936	0	39	-1.0	-39.37	313.87	4.97	-34.40
CC1(C)CC(NS(=O)(=O)C2=CC=CC3=C2OCC3)(C(=O)[O-])C1	REAL300017240937	0	40	-1.0	-46.18	321.41	4.41	-41.77
COC(=O)CC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1F	REAL300017240938	0	44	-1.0	-58.18	366.58	6.60	-51.58
CC1=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C2=CC=CC(C)=C2S1	REAL300017240939	0	44	-1.0	-52.99	352.76	7.99	-45.00
CC1(C)CC(NS(=O)(=O)C2=CC(Cl)=CC=C2OC(F)F)(C(=O)[O-])C1	REAL300017240940	0	39	-1.0	-39.35	324.27	5.44	-33.91
CC1=CC(F)=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C(F)=C1	REAL300017240941	0	38	-1.0	-44.34	311.05	5.48	-38.86
CC1=CC(F)=C(S(=O)(=O)[N-]C2(C(=O)[O-])CC(C)(C)C2)C(F)=C1	REAL300017240941	1	37	-2.0	-141.59	317.16	6.23	-135.36
COC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1C1=CC=CC=C1	REAL300017240942	0	49	-1.0	-56.58	392.22	8.18	-48.40
CC1(C)CC(NS(=O)(=O)CCOCC2CC2)(C(=O)[O-])C1	REAL300017240943	0	42	-1.0	-55.07	336.04	4.53	-50.54
CC1(C)CC(NS(=O)(=O)CC2=CC=C(C#N)C=C2)(C(=O)[O-])C1	REAL300017240944	0	39	-1.0	-57.94	329.21	6.36	-51.58
CN(C)C(=O)C1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1	REAL300017240945	0	45	-1.0	-55.01	355.59	4.98	-50.03
COC1=CC=CC(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=C1	REAL300017240946	0	39	-1.0	-62.18	313.68	4.41	-57.77
CC1(C)CC(NS(=O)(=O)CC2=CC=CC(Cl)=C2)(C(=O)[O-])C1	REAL300017240947	0	38	-1.0	-43.11	324.52	5.89	-37.22
CC1(C)CC(NS(=O)(=O)C2=CC(Cl)=CC=C2F)(C(=O)[O-])C1	REAL300017240948	0	35	-1.0	-41.00	296.67	4.95	-36.05
CC1(C)CC([N-]S(=O)(=O)C2=CC(Cl)=CC=C2F)(C(=O)[O-])C1	REAL300017240948	1	34	-2.0	-132.40	308.84	5.86	-126.54
CC1(C)CC(NS(=O)(=O)C2=CC=CC(C(=O)NC3CC3)=C2)(C(=O)[O-])C1	REAL300017240949	0	46	-1.0	-60.62	372.23	5.10	-55.52
COC1=CC=C(F)C=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240950	0	39	-1.0	-39.81	305.94	4.79	-35.02
CCC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1[N+](=O)[O-]	REAL300017240951	0	43	-1.0	-50.62	346.66	6.94	-43.68
CC1(C)CC(NS(=O)(=O)C2=CC=CC3=CN=CC=C32)(C(=O)[O-])C1	REAL300017240952	0	40	-1.0	-45.05	321.14	4.98	-40.07
CC(=O)NC1=NC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)S1	REAL300017240953	0	38	-1.0	-59.07	328.68	2.60	-56.47
CC(=O)[N-]C1=NC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)S1	REAL300017240953	1	37	-2.0	-102.53	325.39	1.47	-101.06
COC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=N1	REAL300017240954	0	38	-1.0	-52.20	311.23	1.81	-50.39
CC1=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C(C(=O)[O-])S1	REAL300017240955	0	37	-2.0	-117.95	324.64	5.08	-112.87
CC1C(=O)NC2=CC=C(S(=O)(=O)NC3(C(=O)[O-])CC(C)(C)C3)C=C21	REAL300017240956	0	43	-1.0	-57.14	347.18	4.15	-52.99
CC1(C)CC(NS(=O)(=O)C2=CC=C3OCC(=O)NC3=C2)(C(=O)[O-])C1	REAL300017240957	0	41	-1.0	-58.61	334.76	2.36	-56.25
CC(C)CCC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1	REAL300017240958	0	50	-1.0	-57.31	387.66	8.63	-48.68
CC(=O)N1CCC2=CC(S(=O)(=O)NC3(C(=O)[O-])CC(C)(C)C3)=CC=C21	REAL300017240959	0	46	-1.0	-60.77	363.32	6.17	-54.60
CC1=CC=CC(OC2=CC=C(S(=O)(=O)NC3(C(=O)[O-])CC(C)(C)C3)C=C2)=C1	REAL300017240960	0	49	-1.0	-56.52	394.65	8.65	-47.87
CC1(C)CC(NS(=O)(=O)C2=CC=C3OCCC3=C2)(C(=O)[O-])C1	REAL300017240961	0	40	-1.0	-56.54	319.96	4.98	-51.56
CC1(C)CC(NS(=O)(=O)C2=CC=C(N3CCCC3=O)C=C2)(C(=O)[O-])C1	REAL300017240962	0	46	-1.0	-68.25	361.16	6.24	-62.01
CC1(C)CC(NS(=O)(=O)C2=CC=C(C#N)C(C(F)(F)F)=C2)(C(=O)[O-])C1	REAL300017240963	0	39	-1.0	-56.40	340.87	6.31	-50.09
CN1C(=O)CC2=CC(S(=O)(=O)NC3(C(=O)[O-])CC(C)(C)C3)=CC=C21	REAL300017240964	0	43	-1.0	-57.89	347.52	5.57	-52.32
CC1(C)CC(NS(=O)(=O)C2=CC=C3OC(=O)C=CC3=C2)(C(=O)[O-])C1	REAL300017240965	0	40	-1.0	-57.61	331.88	6.62	-50.99
CN1C(=O)OC2=CC(S(=O)(=O)NC3(C(=O)[O-])CC(C)(C)C3)=CC=C21	REAL300017240966	0	41	-1.0	-53.22	338.34	5.09	-48.13
CC1(C)CC(NS(=O)(=O)C2=CC3=CC=C(Cl)N=C3C=C2)(C(=O)[O-])C1	REAL300017240967	0	40	-1.0	-52.38	341.83	5.94	-46.44
CC1(C)CC(NS(=O)(=O)C2=CC=CC(OC(F)(F)F)=C2)(C(=O)[O-])C1	REAL300017240968	0	39	-1.0	-57.08	330.17	4.91	-52.17
CC1(C)CC(NS(=O)(=O)C2=CC(F)=CC(F)=C2)(C(=O)[O-])C1	REAL300017240969	0	35	-1.0	-52.02	297.29	5.27	-46.75
CC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)S1	REAL300017240970	0	35	-1.0	-58.21	297.46	4.87	-53.34
CC1(C)CC(NS(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2Cl)(C(=O)[O-])C1	REAL300017240971	0	37	-1.0	-36.32	326.09	5.72	-30.60
CC(=O)NCC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)S1	REAL300017240972	0	42	-1.0	-60.89	358.26	3.25	-57.64
CC(=O)NC1=CC=C(C)C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)=C1	REAL300017240973	0	45	-1.0	-53.34	355.70	4.36	-48.98
CC1(C)CC(NS(=O)(=O)C2=C(Cl)SC(Cl)=C2)(C(=O)[O-])C1	REAL300017240974	0	32	-1.0	-36.67	307.24	4.73	-31.94
CC1(C)CC([N-]S(=O)(=O)C2=C(Cl)SC(Cl)=C2)(C(=O)[O-])C1	REAL300017240974	1	31	-2.0	-121.91	310.41	5.45	-116.46
CC(C)(C)C(=O)NC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1	REAL300017240975	0	51	-1.0	-58.51	399.66	6.05	-52.46
CC(=O)N1CCCC2=CC(S(=O)(=O)NC3(C(=O)[O-])CC(C)(C)C3)=CC=C21	REAL300017240976	0	49	-1.0	-69.92	375.69	6.70	-63.22
COC(=O)C1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1	REAL300017240977	0	41	-1.0	-54.08	338.96	5.78	-48.30
CNC(=O)C1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C=C1	REAL300017240978	0	42	-1.0	-55.98	340.63	3.39	-52.59
CC1(C)CC(NS(=O)(=O)C2=CC=C(C(N)=O)C=C2)(C(=O)[O-])C1	REAL300017240979	0	39	-1.0	-55.97	318.55	1.90	-54.07
CC(=O)N1C2=CC=C(S(=O)(=O)NC3(C(=O)[O-])CC(C)(C)C3)C=C2CC1C	REAL300017240980	0	49	-1.0	-59.00	378.71	6.68	-52.32
COC(=O)C1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)S1	REAL300017240981	0	38	-1.0	-54.09	331.52	4.85	-49.24
CC1(C)CC(NS(=O)(=O)N2CCCCCC2)(C(=O)[O-])C1	REAL300017240982	0	43	-1.0	-40.55	312.57	5.26	-35.29
CCOC(=O)C1=CNN=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240983	0	41	-1.0	-51.27	339.31	3.15	-48.12
CCOC(=O)C1=CNN=C1S(=O)(=O)[N-]C1(C(=O)[O-])CC(C)(C)C1	REAL300017240983	1	40	-2.0	-146.59	340.25	3.91	-142.68
CC1(C)CC(NS(=O)(=O)C2=CC=C3NC(=O)C(=O)NC3=C2)(C(=O)[O-])C1	REAL300017240984	0	41	-1.0	-56.66	340.58	2.11	-54.55
CC1(C)CC(NS(=O)(=O)C2=CC3=C(C=C2Cl)NC(=O)CO3)(C(=O)[O-])C1	REAL300017240985	0	41	-1.0	-41.90	348.51	2.30	-39.60
CC1(C)CC(NS(=O)(=O)C2=CC=CN=C2Cl)(C(=O)[O-])C1	REAL300017240986	0	34	-1.0	-42.18	293.02	3.09	-39.09
CC1=CC2=CC=CC(S(=O)(=O)NC3(C(=O)[O-])CC(C)(C)C3)=C2N=C1	REAL300017240987	0	43	-1.0	-48.55	332.57	6.53	-42.02
COC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C([N+](=O)[O-])=C1	REAL300017240988	0	41	-1.0	-56.77	327.06	5.84	-50.93
COC1=CC(Cl)=CC=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240989	0	39	-1.0	-39.86	315.96	5.28	-34.58
CC1(C)CC(NS(=O)(=O)C2=CC=CC=C2OC(F)(F)F)(C(=O)[O-])C1	REAL300017240990	0	39	-1.0	-41.68	314.42	5.12	-36.56
CC1(C)CC(NS(=O)(=O)C2=CC=CC(S(N)(=O)=O)=C2)(C(=O)[O-])C1	REAL300017240991	0	40	-1.0	-65.53	338.32	0.07	-65.46
CC1(C)CC(NS(=O)(=O)CC2=CC=C([N+](=O)[O-])C=C2)(C(=O)[O-])C1	REAL300017240992	0	40	-1.0	-57.31	336.57	6.63	-50.68
CC1(C)CC(NS(=O)(=O)CC2=CC=C(F)C=C2)(C(=O)[O-])C1	REAL300017240993	0	38	-1.0	-56.95	314.77	6.03	-50.92
CC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(C)(C)C2)C(Cl)=C1	REAL300017240994	0	38	-1.0	-41.94	319.27	5.73	-36.21
CC1(C)CC(NS(=O)(=O)C2=CC=C3NC(=O)NC(=O)C3=C2)(C(=O)[O-])C1	REAL300017240995	0	41	-1.0	-54.90	339.55	1.50	-53.40
CC1(C)CC(NS(=O)(=O)C2=C(Cl)N=C3SC=CN32)(C(=O)[O-])C1	REAL300017240996	0	35	-1.0	-58.45	314.14	4.99	-53.46
CC1(C)CC(NS(=O)(=O)C2=CC=C(S(C)(=O)=O)C=C2)(C(=O)[O-])C1	REAL300017240997	0	41	-1.0	-62.00	344.87	2.64	-59.36
CN1C(=O)C2=CC=C(S(=O)(=O)NC3(C(=O)[O-])CC(C)(C)C3)C=C2C1=O	REAL300017240998	0	42	-1.0	-51.48	349.84	4.40	-47.08
CN(CC1=C(F)C=CC=C1Cl)S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017240999	0	43	-1.0	-57.19	336.41	6.28	-50.91
CC1=CC(F)=CC=C1S(=O)(=O)NC1(C(=O)[O-])CC(C)(C)C1	REAL300017241000	0	38	-1.0	-39.90	307.90	5.52	-34.38
CC1=CC=C(CS(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1F	REAL300017246238	0	38	-1.0	-57.67	327.71	5.69	-51.98
CC1(C(NS(=O)(=O)C2=CC=C(CC#N)C=C2)C(=O)[O-])CC1	REAL300017246239	0	36	-1.0	-63.43	321.75	5.49	-57.94
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC(F)=C1F	REAL300017246240	0	38	-1.0	-51.22	345.14	5.06	-46.16
CC1(C(NS(=O)(=O)C2=CC3=C4C(=C2)CC(=O)N4CCC3)C(=O)[O-])CC1	REAL300017246241	0	44	-1.0	-57.31	363.60	5.77	-51.54
CC1(C(NS(=O)(=O)N2CCC3(CCCCC3)CC2)C(=O)[O-])CC1	REAL300017246242	0	50	-1.0	-43.88	372.11	5.98	-37.90
CC1=NC2=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=CC=C2C=C1	REAL300017246243	0	40	-1.0	-52.33	326.43	5.72	-46.61
CC1(C(NS(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])C(=O)[O-])CC1	REAL300017246244	0	40	-1.0	-69.80	344.18	6.21	-63.59
CC1(C(NS(=O)(=O)C2=CN(C3CCOCC3)N=C2)C(=O)[O-])CC1	REAL300017246245	0	43	-1.0	-56.25	355.35	2.82	-53.43
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246246	0	46	-1.0	-47.09	402.47	5.49	-41.60
CCCN1C=NC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246247	0	38	-1.0	-50.65	331.35	5.02	-45.63
CC1(C(NS(=O)(=O)C2=CC(Br)=C(C#N)C=C2F)C(=O)[O-])CC1	REAL300017246248	0	33	-1.0	-39.04	318.88	4.85	-34.19
CC1(C([N-]S(=O)(=O)C2=CC(Br)=C(C#N)C=C2F)C(=O)[O-])CC1	REAL300017246248	1	32	-2.0	-118.14	326.91	5.08	-113.06
CC1(C(NS(=O)(=O)C2=C(C#N)SC=C2)C(=O)[O-])CC1	REAL300017246249	0	30	-1.0	-46.40	279.54	3.04	-43.36
CC1(C(NS(=O)(=O)CC2CCC(F)CC2)C(=O)[O-])CC1	REAL300017246250	0	41	-1.0	-57.33	324.70	5.43	-51.90
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC=C1Cl	REAL300017246251	0	35	-1.0	-52.95	314.97	5.42	-47.53
CC1(C(NS(=O)(=O)C2=CC=C3CCC(=O)C3=C2)C(=O)[O-])CC1	REAL300017246252	0	38	-1.0	-68.02	327.62	5.30	-62.72
CC1=CSC(C2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=C2)=N1	REAL300017246253	0	41	-1.0	-56.75	365.74	5.79	-50.96
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1F	REAL300017246254	0	38	-1.0	-50.80	348.14	5.09	-45.71
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-]C(C(=O)[O-])C2(C)CC2)=C1F	REAL300017246254	1	37	-2.0	-133.64	344.98	5.87	-127.77
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246255	0	41	-1.0	-47.55	353.55	5.25	-42.30
CC1=C(Br)C=CC=C1CS(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246256	0	38	-1.0	-57.68	337.02	6.12	-51.56
CC1(C(NS(=O)(=O)CC2=CC(F)=CC=C2Cl)C(=O)[O-])CC1	REAL300017246257	0	35	-1.0	-44.05	327.50	5.50	-38.55
CC1(C(NS(=O)(=O)C2=CC(Cl)=CC(Br)=C2)C(=O)[O-])CC1	REAL300017246258	0	32	-1.0	-50.92	317.56	5.44	-45.48
CC1=CC(C(N)=O)=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246259	0	39	-1.0	-61.01	333.31	1.71	-59.30
CCCCCCCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246260	0	57	-1.0	-54.36	459.87	9.26	-45.10
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246261	0	47	-1.0	-57.34	389.37	6.66	-50.68
CCC1CCN(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)CC1	REAL300017246262	0	43	-1.0	-39.58	320.94	4.38	-35.20
CC1(C(NS(=O)(=O)CCC2=CC=C(F)C=C2)C(=O)[O-])CC1	REAL300017246263	0	38	-1.0	-56.99	328.90	5.83	-51.16
CC1(C(NS(=O)(=O)CCC2=CC=CC=C2F)C(=O)[O-])CC1	REAL300017246264	0	38	-1.0	-60.49	328.05	5.80	-54.69
CC1(C(NS(=O)(=O)CCC2=CC=CC=C2Cl)C(=O)[O-])CC1	REAL300017246265	0	38	-1.0	-60.06	337.30	6.18	-53.88
COC1=CC(F)=C(Br)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246266	0	36	-1.0	-39.37	324.17	5.01	-34.36
COC1=CC2=C(C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1)C(=O)NCCC2	REAL300017246267	0	47	-1.0	-48.42	373.38	3.44	-44.98
CC(=O)N1CCC2=C(C=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)S2)C1	REAL300017246268	0	43	-1.0	-47.92	374.36	4.71	-43.21
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)SC2=CC=C(C#N)C=C12	REAL300017246269	0	39	-1.0	-46.37	353.06	6.69	-39.68
COC1CCN(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)CC1	REAL300017246270	0	41	-1.0	-54.44	324.37	2.28	-52.16
CC1(C(NS(=O)(=O)CC2=CC(F)=CC=C2Br)C(=O)[O-])CC1	REAL300017246271	0	35	-1.0	-43.66	330.72	5.62	-38.04
CCC(C)OC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246272	0	45	-1.0	-54.14	367.39	5.94	-48.20
CC(CC(F)(F)F)CS(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246273	0	37	-1.0	-59.43	314.65	4.54	-54.89
CC1(C(NS(=O)(=O)C2=C([N+](=O)[O-])C3=CC=CN=C3C=C2)C(=O)[O-])CC1	REAL300017246274	0	39	-1.0	-52.94	349.29	6.17	-46.77
CC1=COC(C2=CC=C(C)C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)=C2)=N1	REAL300017246275	0	44	-1.0	-46.67	376.65	4.25	-42.42
COC1=CC(F)=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246276	0	36	-1.0	-42.38	306.48	4.21	-38.17
COC(=O)C1=C(C)C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)O1	REAL300017246277	0	38	-1.0	-48.53	342.43	3.69	-44.84
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]C(C(=O)[O-])C2(C)CC2)O1	REAL300017246277	1	37	-2.0	-129.85	334.61	4.14	-125.71
CCC1=NC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CN1CC1CC1	REAL300017246278	0	45	-1.0	-54.78	382.74	6.23	-48.55
CC(=O)N1CC2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=C2C1	REAL300017246279	0	43	-1.0	-65.77	364.52	4.89	-60.88
CC1(C(NS(=O)(=O)C2=CN=C(C3CC3)S2)C(=O)[O-])CC1	REAL300017246280	0	35	-1.0	-45.33	324.71	3.81	-41.52
CC1(C(NS(=O)(=O)C2=CN=C3NC=C(Br)C=C23)C(=O)[O-])CC1	REAL300017246281	0	35	-1.0	-56.65	334.43	4.12	-52.53
CCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C(C)C	REAL300017246282	0	51	-1.0	-55.38	408.82	7.32	-48.06
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(C)=C1[N+](=O)[O-]	REAL300017246283	0	40	-1.0	-46.65	347.05	6.68	-39.97
CN1N=CC(C2CC2)=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246284	0	39	-1.0	-45.17	326.91	4.07	-41.10
CC1(C(NS(=O)(=O)C2=CC=NN2CCC2=CC=CC=C2)C(=O)[O-])CC1	REAL300017246285	0	45	-1.0	-53.36	382.00	6.36	-47.00
CC1(C(NS(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C(F)=C2)C(=O)[O-])CC1	REAL300017246286	0	46	-1.0	-53.72	396.98	7.67	-46.05
COC(CS(=O)(=O)NC(C(=O)[O-])C1(C)CC1)C1=CC=C(F)C=C1	REAL300017246287	0	42	-1.0	-43.35	352.84	5.57	-37.78
CC1(C(NS(=O)(=O)C2=CC3=C4C(=C2)CCN4C(=O)CC3)C(=O)[O-])CC1	REAL300017246288	0	44	-1.0	-57.14	361.29	5.70	-51.44
COC(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1Cl	REAL300017246289	0	40	-1.0	-54.74	361.40	3.22	-51.52
COC(=O)C1=CC=CC2=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=CC=C12	REAL300017246290	0	44	-1.0	-47.34	373.96	7.21	-40.13
COC(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C	REAL300017246291	0	43	-1.0	-56.54	364.23	3.41	-53.13
CC1(C(NS(=O)(=O)CC2(C(F)F)CCCC2)C(=O)[O-])CC1	REAL300017246292	0	41	-1.0	-40.14	330.44	5.52	-34.62
CCOC1(CS(=O)(=O)NC(C(=O)[O-])C2(C)CC2)CCOCC1	REAL300017246293	0	46	-1.0	-59.47	361.75	2.99	-56.48
CCOC(CS(=O)(=O)NC(C(=O)[O-])C1(C)CC1)C1CC1	REAL300017246294	0	42	-1.0	-59.62	341.27	4.56	-55.06
COC(=O)C1=CC(F)=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1F	REAL300017246295	0	38	-1.0	-50.02	337.74	4.63	-45.39
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-]C(C(=O)[O-])C2(C)CC2)=C1F	REAL300017246295	1	37	-2.0	-135.15	338.50	5.45	-129.70
CC(=O)N1CCC2=CC(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)=C(Cl)C=C21	REAL300017246296	0	43	-1.0	-59.29	362.73	5.45	-53.84
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246297	0	35	-1.0	-46.51	321.58	2.61	-43.90
CC1(C(NS(=O)(=O)C2=CC=CC(SC3=CC=CC=C3)=C2)C(=O)[O-])CC1	REAL300017246298	0	43	-1.0	-58.96	380.19	8.41	-50.55
CC1=CC(Br)=C(F)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246299	0	35	-1.0	-38.64	325.56	5.78	-32.86
CC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1Br	REAL300017246300	0	35	-1.0	-45.40	317.14	5.69	-39.71
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246301	0	38	-1.0	-48.66	340.26	5.69	-42.97
CC1(C(NS(=O)(=O)C2=CN(C3CCOC3)N=C2)C(=O)[O-])CC1	REAL300017246302	0	40	-1.0	-53.41	338.32	2.08	-51.33
COC1=CC(Br)=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246303	0	36	-1.0	-53.99	330.33	4.23	-49.76
COC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC=C1[N+](=O)[O-]	REAL300017246304	0	38	-1.0	-51.76	335.01	5.06	-46.70
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246305	0	38	-1.0	-41.76	336.81	6.23	-35.53
COCCN1C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=N1	REAL300017246306	0	39	-1.0	-52.82	337.89	1.90	-50.92
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246307	0	45	-1.0	-56.88	365.16	5.64	-51.24
CC1(C(NS(=O)(=O)C2=CC=C(OCC(F)F)C=C2)C(=O)[O-])CC1	REAL300017246308	0	39	-1.0	-57.43	341.74	4.81	-52.62
CCCCCCCCN1N=C(C)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1C	REAL300017246309	0	59	-1.0	-46.96	471.03	8.81	-38.15
CC1(C(NS(=O)(=O)CCC2=CC=C([N+](=O)[O-])C=C2)C(=O)[O-])CC1	REAL300017246310	0	40	-1.0	-59.47	350.71	6.44	-53.03
CC1(C(NS(=O)(=O)C2=CC=C(F)C(Br)=C2)C(=O)[O-])CC1	REAL300017246311	0	32	-1.0	-40.62	311.06	4.95	-35.67
CC1(C(NS(=O)(=O)CC2=CC=C(F)C=C2F)C(=O)[O-])CC1	REAL300017246312	0	35	-1.0	-61.13	314.86	5.13	-56.00
CC1(C(NS(=O)(=O)C2=CC=C3CCS(=O)(=O)C3=C2)C(=O)[O-])CC1	REAL300017246313	0	39	-1.0	-67.01	344.20	2.18	-64.83
CCN1C(=O)OC2=CC(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)=CC=C21	REAL300017246314	0	41	-1.0	-60.51	353.25	5.23	-55.28
CC1=C(Br)C=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246315	0	35	-1.0	-43.45	316.26	5.61	-37.84
COCC1=CC=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246316	0	39	-1.0	-44.68	329.11	4.50	-40.18
COC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC=C1Br	REAL300017246317	0	36	-1.0	-52.55	329.40	4.29	-48.26
CC1(C(NS(=O)(=O)C2=C(Cl)SC(S(C)(=O)=O)=C2)C(=O)[O-])CC1	REAL300017246318	0	35	-1.0	-50.12	339.39	1.02	-49.10
CC1(C(NS(=O)(=O)C2=CN(CC(F)(F)F)N=C2)C(=O)[O-])CC1	REAL300017246319	0	35	-1.0	-59.94	322.18	3.35	-56.59
CC1(C(NS(=O)(=O)C2=CC=C3OC(C)(C)CC3=C2)C(=O)[O-])CC1	REAL300017246320	0	43	-1.0	-46.46	361.49	5.54	-40.92
CC1(C(NS(=O)(=O)C2=CC=C(NS(C)(=O)=O)C(F)=C2)C(=O)[O-])CC1	REAL300017246321	0	40	-1.0	-57.22	356.31	1.04	-56.18
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1F	REAL300017246322	0	43	-1.0	-56.53	377.76	1.93	-54.60
CCC(=O)NCC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC=C1OC	REAL300017246323	0	49	-1.0	-62.57	410.39	3.48	-59.09
CCC1=CC=C(CS(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246324	0	41	-1.0	-59.37	346.03	6.47	-52.90
COC1=CC=C(Br)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246325	0	36	-1.0	-45.50	328.59	4.39	-41.11
CC1(C(NS(=O)(=O)C2=CC=C(OCC3CCOC3)C(F)=C2)C(=O)[O-])CC1	REAL300017246326	0	47	-1.0	-58.90	391.11	4.71	-54.19
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246327	0	41	-1.0	-59.24	359.56	2.69	-56.55
CC1(C(NS(=O)(=O)C2=CC=C3N=C(Cl)SC3=C2)C(=O)[O-])CC1	REAL300017246328	0	34	-1.0	-51.92	327.80	4.23	-47.69
CC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC=C1Br	REAL300017246329	0	37	-1.0	-50.90	334.11	5.28	-45.62
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246330	0	37	-1.0	-51.95	335.54	5.27	-46.68
CC1(C(NS(=O)(=O)C2=CC(Br)=CC(C#N)=C2)C(=O)[O-])CC1	REAL300017246331	0	33	-1.0	-52.35	319.50	5.26	-47.09
CCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1Br	REAL300017246332	0	39	-1.0	-56.70	351.27	5.21	-51.49
CC1(C(NS(=O)(=O)CCNC(=O)OCC2=CC=CC=C2)C(=O)[O-])CC1	REAL300017246333	0	46	-1.0	-62.31	396.62	3.74	-58.57
CC1(C(NS(=O)(=O)CC2=C(F)C=CC=C2F)C(=O)[O-])CC1	REAL300017246334	0	35	-1.0	-61.34	311.61	5.04	-56.30
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246335	0	45	-1.0	-55.86	391.02	6.04	-49.82
CC1(C(NS(=O)(=O)N2CCOC(C)(C)C2)C(=O)[O-])CC1	REAL300017246336	0	41	-1.0	-53.89	325.65	2.52	-51.37
COC1=C(C)C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C	REAL300017246337	0	42	-1.0	-46.87	359.36	5.20	-41.67
CC(C)CCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246338	0	48	-1.0	-54.35	391.45	6.66	-47.69
CC1(C(NS(=O)(=O)C2=CC=C(OC3CCCC3)C=C2)C(=O)[O-])CC1	REAL300017246339	0	46	-1.0	-54.47	374.14	6.54	-47.93
CC(C)COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246340	0	45	-1.0	-53.94	370.33	5.99	-47.95
CCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246341	0	42	-1.0	-53.98	350.23	5.29	-48.69
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1Cl	REAL300017246342	0	36	-1.0	-52.85	325.02	4.18	-48.67
CC1(C(NS(=O)(=O)C2=CC=C(OC(F)F)C(Cl)=C2)C(=O)[O-])CC1	REAL300017246343	0	36	-1.0	-55.29	334.78	4.44	-50.85
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C	REAL300017246344	0	39	-1.0	-54.66	326.90	4.31	-50.35
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC=C1OC(C)C	REAL300017246345	0	45	-1.0	-54.30	366.68	5.86	-48.44
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(C)=C1	REAL300017246346	0	39	-1.0	-44.24	326.87	4.55	-39.69
COCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246347	0	43	-1.0	-56.69	364.51	3.83	-52.86
COCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C	REAL300017246348	0	46	-1.0	-56.73	384.55	4.55	-52.18
CC1(C(NS(=O)(=O)CC2=CC=CC=C2F)C(=O)[O-])CC1	REAL300017246349	0	35	-1.0	-58.58	306.31	5.01	-53.57
C=CCNC(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246350	0	43	-1.0	-60.56	370.22	3.98	-56.58
CC1(C(NS(=O)(=O)C2=CC=C(C(=O)N3CCOCC3)C=C2)C(=O)[O-])CC1	REAL300017246351	0	47	-1.0	-55.29	383.48	3.77	-51.52
CN(C)C(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246352	0	42	-1.0	-59.89	349.13	4.12	-55.77
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(Br)=C1	REAL300017246353	0	35	-1.0	-44.31	322.32	5.71	-38.60
CC1(C(NS(=O)(=O)C2=CC(S(C)(=O)=O)=CC=C2Cl)C(=O)[O-])CC1	REAL300017246354	0	38	-1.0	-55.73	351.02	2.13	-53.60
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246355	0	38	-1.0	-60.13	334.96	6.12	-54.01
CC1(C(NS(=O)(=O)C2=CC=C(C#N)C(Cl)=C2)C(=O)[O-])CC1	REAL300017246356	0	33	-1.0	-50.40	315.70	5.12	-45.28
CC1=CC(Br)=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246357	0	35	-1.0	-41.39	319.26	5.86	-35.53
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1C	REAL300017246358	0	40	-1.0	-59.57	326.91	7.10	-52.47
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246359	0	38	-1.0	-47.81	347.59	5.45	-42.36
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246360	0	41	-1.0	-52.15	357.97	2.78	-49.37
CC1(C(NS(=O)(=O)C2=CC=C(C#N)C=C2C(F)(F)F)C(=O)[O-])CC1	REAL300017246361	0	36	-1.0	-44.48	326.11	6.17	-38.31
CC1(C(NS(=O)(=O)C2=CC=C(Cl)C(C#N)=C2)C(=O)[O-])CC1	REAL300017246362	0	33	-1.0	-54.74	313.58	5.06	-49.68
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246363	0	48	-1.0	-55.21	391.72	6.10	-49.11
CC1(C(NS(=O)(=O)C2=CC=C(S(=O)(=O)NC3CC3)C=C2)C(=O)[O-])CC1	REAL300017246364	0	44	-1.0	-56.64	386.40	2.12	-54.52
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246365	0	40	-1.0	-57.92	356.12	0.49	-57.43
CC(=O)NCCC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)S1	REAL300017246366	0	42	-1.0	-50.75	380.77	3.23	-47.52
COC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)O1	REAL300017246367	0	35	-1.0	-46.06	323.58	3.10	-42.96
COC(=O)C1=CC=C(S(=O)(=O)[N-]C(C(=O)[O-])C2(C)CC2)O1	REAL300017246367	1	34	-2.0	-122.79	320.47	2.92	-119.87
CC1=NC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)S1	REAL300017246368	0	34	-1.0	-45.14	310.24	2.87	-42.27
CC1(C([N-]S(=O)(=O)C2=C(F)C=CC=C2[N+](=O)[O-])C(=O)[O-])CC1	REAL300017246369	0	33	-2.0	-151.53	299.88	6.41	-145.12
CC1(C(NS(=O)(=O)C2=C(F)C=CC=C2[N+](=O)[O-])C(=O)[O-])CC1	REAL300017246369	1	34	-1.0	-64.57	301.10	5.88	-58.69
CC1(C(NS(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)C(=O)[O-])CC1	REAL300017246370	0	35	-1.0	-56.47	334.45	5.99	-50.48
CCOC(=O)C1=C(C)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C(C)N1	REAL300017246371	0	45	-1.0	-59.77	370.15	4.84	-54.93
CC1(C(NS(=O)(=O)C2=C(F)C=CC=C2Br)C(=O)[O-])CC1	REAL300017246372	0	32	-1.0	-58.22	295.03	5.15	-53.07
CC1(C([N-]S(=O)(=O)C2=C(F)C=CC=C2Br)C(=O)[O-])CC1	REAL300017246372	1	31	-2.0	-140.88	296.81	5.68	-135.20
CC1=NC(C2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)S2)=CS1	REAL300017246373	0	38	-1.0	-46.90	363.52	4.85	-42.05
CC1(C(NS(=O)(=O)C2=CC=C(OCC3CCCCC3)C=C2)C(=O)[O-])CC1	REAL300017246374	0	52	-1.0	-54.74	411.93	7.89	-46.85
CC1(C(NS(=O)(=O)C2=CC=CC(C(=O)NCC(F)(F)F)=C2)C(=O)[O-])CC1	REAL300017246375	0	42	-1.0	-58.49	374.58	3.84	-54.65
COC(=O)C1=CC=C(C)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246376	0	41	-1.0	-65.55	346.42	5.75	-59.80
CC1(C(NS(=O)(=O)C2=CC=C(Cl)C=C2[N+](=O)[O-])C(=O)[O-])CC1	REAL300017246377	0	34	-1.0	-53.74	308.63	6.10	-47.64
COC1=CC(F)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1OC	REAL300017246378	0	40	-1.0	-47.51	337.21	3.17	-44.34
COC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1OC	REAL300017246379	0	43	-1.0	-45.44	357.30	4.27	-41.17
CC1(C([N-]S(=O)(=O)C2=C(Cl)C=C(Cl)C=C2[N+](=O)[O-])C(=O)[O-])CC1	REAL300017246380	0	33	-2.0	-131.25	327.89	7.43	-123.82
CC1(C(NS(=O)(=O)C2=C(Cl)C=C(Cl)C=C2[N+](=O)[O-])C(=O)[O-])CC1	REAL300017246380	1	34	-1.0	-52.68	324.52	6.87	-45.81
CC1=CC2=CC=CN=C2C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246381	0	40	-1.0	-52.08	333.20	6.14	-45.94
CC1(C(NS(=O)(=O)C2=C(Cl)N=C3C=CC=CN32)C(=O)[O-])CC1	REAL300017246382	0	35	-1.0	-54.99	323.66	5.19	-49.80
CN1C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C(N)=O	REAL300017246383	0	37	-1.0	-56.83	322.23	0.49	-56.34
CC1=CC(Cl)=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246384	0	35	-1.0	-41.42	314.70	5.77	-35.65
CCOC(=O)C1CCCN1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246385	0	43	-1.0	-53.58	358.19	4.48	-49.10
CNC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CN1C	REAL300017246386	0	40	-1.0	-56.74	344.40	1.97	-54.77
COC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(C)=C1	REAL300017246387	0	42	-1.0	-46.16	336.34	5.27	-40.89
CC1(C(NS(=O)(=O)C2=CC3=C(C=C2Cl)CCC(=O)N3)C(=O)[O-])CC1	REAL300017246388	0	40	-1.0	-47.60	352.42	3.98	-43.62
COC(=O)C1=CC=C(CS(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246389	0	41	-1.0	-44.34	362.52	5.64	-38.70
COC(=O)C1CCN(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)CC1	REAL300017246390	0	43	-1.0	-42.97	352.18	4.23	-38.74
CC1(C(NS(=O)(=O)C2=CC=C3NC(=O)CCCC3=C2)C(=O)[O-])CC1	REAL300017246391	0	43	-1.0	-45.32	359.55	4.43	-40.89
COC(=O)C1=CC=CC(CS(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246392	0	41	-1.0	-66.13	355.81	5.63	-60.50
CCOC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)O1	REAL300017246393	0	38	-1.0	-47.88	346.40	4.02	-43.86
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]C(C(=O)[O-])C2(C)CC2)O1	REAL300017246393	1	37	-2.0	-129.06	338.58	4.48	-124.58
COC(=O)CCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246394	0	45	-1.0	-59.26	386.34	5.40	-53.86
COC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C	REAL300017246395	0	42	-1.0	-43.60	348.14	5.16	-38.44
CC1(C(NS(=O)(=O)C2=CC=C3COC(=O)C3=C2)C(=O)[O-])CC1	REAL300017246396	0	36	-1.0	-51.47	322.42	4.65	-46.82
CCOC(=O)CCCS(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246397	0	40	-1.0	-63.74	339.90	4.47	-59.27
CC1(C(NS(=O)(=O)C2=C(Cl)C=CC=C2C(F)(F)F)C(=O)[O-])CC1	REAL300017246398	0	35	-1.0	-58.20	309.87	6.18	-52.02
CC1(C([N-]S(=O)(=O)C2=C(Cl)C=CC=C2C(F)(F)F)C(=O)[O-])CC1	REAL300017246398	1	34	-2.0	-129.39	317.13	6.19	-123.20
CC1(C(NS(=O)(=O)C2=CC=C(Br)C=C2[N+](=O)[O-])C(=O)[O-])CC1	REAL300017246399	0	34	-1.0	-53.43	313.20	6.20	-47.23
CC1(C([N-]S(=O)(=O)C2=CC=C(Br)C=C2[N+](=O)[O-])C(=O)[O-])CC1	REAL300017246399	1	33	-2.0	-135.01	315.52	6.75	-128.26
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246400	0	37	-1.0	-59.83	307.39	6.46	-53.37
CC1(C(NS(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2Br)C(=O)[O-])CC1	REAL300017246401	0	34	-1.0	-48.10	319.52	5.58	-42.52
CC1(C(NS(=O)(=O)C2=C(Br)C=CS2)C(=O)[O-])CC1	REAL300017246402	0	29	-1.0	-42.15	290.68	3.80	-38.35
CC1(C([N-]S(=O)(=O)C2=C(Br)C=CS2)C(=O)[O-])CC1	REAL300017246402	1	28	-2.0	-133.63	289.49	4.34	-129.29
CC1(C(NS(=O)(=O)C2=CC=CC3=C2COC3=O)C(=O)[O-])CC1	REAL300017246403	0	36	-1.0	-44.79	320.32	4.73	-40.06
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C2=CC=CN=C2C=C1	REAL300017246404	0	40	-1.0	-56.92	322.67	5.46	-51.46
CC1(C(NS(=O)(=O)CC2=CC=C(Cl)N=C2)C(=O)[O-])CC1	REAL300017246405	0	34	-1.0	-57.92	312.70	3.62	-54.30
CC1(C(NS(=O)(=O)C2=CC3=C(C=C2F)NC(=O)CC3)C(=O)[O-])CC1	REAL300017246406	0	40	-1.0	-48.60	338.20	3.13	-45.47
CC1(C(NS(=O)(=O)C2=CC(Br)=CN=C2Cl)C(=O)[O-])CC1	REAL300017246407	0	31	-1.0	-42.43	299.40	3.07	-39.36
CC1(C([N-]S(=O)(=O)C2=CC(Br)=CN=C2Cl)C(=O)[O-])CC1	REAL300017246407	1	30	-2.0	-123.22	306.79	4.05	-119.17
CC1(C(NS(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2F)C(=O)[O-])CC1	REAL300017246408	0	34	-1.0	-42.40	314.18	5.12	-37.28
CC1(C(NS(=O)(=O)C2=CC=C([N+](=O)[O-])C(Br)=C2)C(=O)[O-])CC1	REAL300017246409	0	34	-1.0	-51.08	321.75	5.39	-45.69
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246410	0	41	-1.0	-53.52	366.10	2.75	-50.77
CCN1C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C([N+](=O)[O-])=N1	REAL300017246411	0	37	-1.0	-55.07	327.60	5.10	-49.97
CCN1C=C(S(=O)(=O)[N-]C(C(=O)[O-])C2(C)CC2)C([N+](=O)[O-])=N1	REAL300017246411	1	36	-2.0	-138.95	325.85	5.44	-133.51
CC1(C(NS(=O)(=O)C2=CC=CC(F)=C2[N+](=O)[O-])C(=O)[O-])CC1	REAL300017246412	0	34	-1.0	-55.55	316.66	5.75	-49.80
CC1(C([N-]S(=O)(=O)C2=CC=CC(F)=C2[N+](=O)[O-])C(=O)[O-])CC1	REAL300017246412	1	33	-2.0	-139.50	314.29	5.53	-133.97
CC1(C(NS(=O)(=O)C2=CC(F)=CC([N+](=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246413	0	34	-1.0	-53.63	314.16	5.06	-48.57
CC1(C(NS(=O)(=O)C2=CC=C(OCC(F)(F)F)C=C2)C(=O)[O-])CC1	REAL300017246414	0	39	-1.0	-55.52	350.45	5.02	-50.50
CC1(C(NS(=O)(=O)C2=CC(Br)=CC=C2[N+](=O)[O-])C(=O)[O-])CC1	REAL300017246415	0	34	-1.0	-48.53	320.41	6.47	-42.06
CC1(C([N-]S(=O)(=O)C2=CC(Br)=CC=C2[N+](=O)[O-])C(=O)[O-])CC1	REAL300017246415	1	33	-2.0	-137.26	315.42	6.76	-130.50
CC1(C(NS(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C=C2)C(=O)[O-])CC1	REAL300017246416	0	46	-1.0	-55.81	390.75	7.61	-48.20
CC1(C(NS(=O)(=O)C2=CC=C(NS(C)(=O)=O)C=C2F)C(=O)[O-])CC1	REAL300017246417	0	40	-1.0	-46.06	359.56	1.17	-44.89
CC1(C(NS(=O)(=O)C2=CC=C([N-]S(C)(=O)=O)C=C2F)C(=O)[O-])CC1	REAL300017246417	1	39	-2.0	-107.53	356.27	1.28	-106.25
CCC(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246418	0	40	-1.0	-60.97	342.58	5.59	-55.38
CCOC(=O)N1CCN(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)CC1	REAL300017246419	0	45	-1.0	-44.48	371.80	3.10	-41.38
COC1=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C2=CC=C(Cl)N=C2C=C1	REAL300017246420	0	41	-1.0	-56.98	357.60	5.57	-51.41
CC1(C(NS(=O)(=O)C2=CN(CC3=CC=CC=C3)N=C2)C(=O)[O-])CC1	REAL300017246421	0	42	-1.0	-59.12	366.35	5.89	-53.23
CC1(C(NS(=O)(=O)C2=CN=C3NC=CC=C23)C(=O)[O-])CC1	REAL300017246422	0	35	-1.0	-60.99	311.39	3.45	-57.54
CC(C)CCN(CCC(C)C)S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246423	0	54	-1.0	-56.75	415.32	7.20	-49.55
CC1(C(NS(=O)(=O)C2=CC=C(NS(C)(=O)=O)C=C2)C(=O)[O-])CC1	REAL300017246424	0	40	-1.0	-63.15	353.10	1.04	-62.11
CC1(C(NS(=O)(=O)CC2=CC=CC(F)=C2)C(=O)[O-])CC1	REAL300017246425	0	35	-1.0	-60.18	307.40	5.04	-55.14
CC1(C(NS(=O)(=O)C2=CC=C(F)C(S(C)(=O)=O)=C2)C(=O)[O-])CC1	REAL300017246426	0	38	-1.0	-63.90	342.44	1.81	-62.09
CCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C2=CC=CC=C12	REAL300017246427	0	45	-1.0	-48.91	373.86	6.99	-41.92
CCOC1=CC=C(C)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246428	0	42	-1.0	-46.15	339.48	5.59	-40.56
CC1(C(NS(=O)(=O)C2=CC=CC(N3C=NN=N3)=C2)C(=O)[O-])CC1	REAL300017246429	0	37	-1.0	-71.62	325.67	4.43	-67.19
CC1(C(NS(=O)(=O)C2=CN(C3=CC=CC=C3)N=C2)C(=O)[O-])CC1	REAL300017246430	0	39	-1.0	-53.80	338.70	5.39	-48.41
CC1(C(NS(=O)(=O)C2=CC=C(Br)C([N+](=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246431	0	34	-1.0	-57.74	323.91	5.45	-52.29
CC1(C(NS(=O)(=O)C2=CC=CC(F)=C2C#N)C(=O)[O-])CC1	REAL300017246432	0	33	-1.0	-52.87	306.66	4.72	-48.15
CCOCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246433	0	46	-1.0	-56.68	386.36	4.79	-51.89
CCCCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246434	0	48	-1.0	-54.36	395.38	6.92	-47.44
CC1(C(NS(=O)(=O)C2=C(Cl)C=CC=C2[N+](=O)[O-])C(=O)[O-])CC1	REAL300017246435	0	34	-1.0	-61.65	309.81	6.43	-55.22
CC1(C([N-]S(=O)(=O)C2=C(Cl)C=CC=C2[N+](=O)[O-])C(=O)[O-])CC1	REAL300017246435	1	33	-2.0	-143.73	306.22	6.93	-136.80
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC=C1F	REAL300017246436	0	38	-1.0	-45.73	344.32	4.98	-40.75
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C(Cl)C=C1Cl	REAL300017246437	0	38	-1.0	-41.16	362.87	6.00	-35.16
COC(=O)C1=CC=C(OC)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246438	0	42	-1.0	-45.92	351.84	5.00	-40.92
COC(=O)CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)S1	REAL300017246439	0	38	-1.0	-46.79	353.42	4.90	-41.89
COC(=O)C1=CSC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246440	0	35	-1.0	-44.01	332.12	3.97	-40.04
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246441	0	44	-1.0	-64.84	363.95	6.30	-58.54
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC=C1Cl	REAL300017246442	0	38	-1.0	-44.82	352.30	5.35	-39.47
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC=C1C	REAL300017246443	0	41	-1.0	-53.72	350.34	5.50	-48.22
COC(=O)C1=CC=C(F)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246444	0	38	-1.0	-46.24	333.17	4.59	-41.65
CC1(C(NS(=O)(=O)C2=CC=CC3=C2CCCC3)C(=O)[O-])CC1	REAL300017246445	0	42	-1.0	-45.89	339.07	7.05	-38.84
CC1(C(NS(=O)(=O)CC2=CC=CC=C2C(F)(F)F)C(=O)[O-])CC1	REAL300017246446	0	38	-1.0	-61.69	325.60	6.07	-55.62
CC1(C(NS(=O)(=O)C2=CN=CC(Br)=C2)C(=O)[O-])CC1	REAL300017246447	0	31	-1.0	-50.37	293.76	3.06	-47.31
CC1(C(NS(=O)(=O)C2=CC=C(SC(F)(F)F)C=C2)C(=O)[O-])CC1	REAL300017246448	0	36	-1.0	-53.38	333.76	5.73	-47.65
CC1(C(NS(=O)(=O)C2=CC=C3COCC3=C2)C(=O)[O-])CC1	REAL300017246449	0	37	-1.0	-54.09	313.36	3.57	-50.52
CC1(C(NS(=O)(=O)C2=CN=C3NC(=O)NC(=O)C3=C2)C(=O)[O-])CC1	REAL300017246450	0	37	-1.0	-54.96	328.08	-0.26	-55.22
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=C2S1	REAL300017246451	0	46	-1.0	-54.98	392.52	6.27	-48.71
COC(=O)CC1(CS(=O)(=O)NC(C(=O)[O-])C2(C)CC2)CC1	REAL300017246452	0	41	-1.0	-56.73	350.31	4.69	-52.04
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246453	0	37	-1.0	-50.36	339.14	4.48	-45.88
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C(F)C=C1F	REAL300017246454	0	35	-1.0	-44.45	305.14	4.65	-39.80
COC1=CC(C)=C(Br)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246455	0	39	-1.0	-43.14	339.41	5.32	-37.82
CC(C)N1N=CC2=CC(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)=CC=C21	REAL300017246456	0	44	-1.0	-56.08	367.99	5.80	-50.28
CCCCCCN1C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(=O)NC1=O	REAL300017246457	0	50	-1.0	-53.86	411.71	4.79	-49.07
CCCCCCN1C=C(S(=O)(=O)[N-]C(C(=O)[O-])C2(C)CC2)C(=O)NC1=O	REAL300017246457	1	49	-2.0	-135.18	417.16	4.88	-130.30
CC1=CN(C2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=C2F)N=C1	REAL300017246458	0	42	-1.0	-53.99	360.95	6.13	-47.86
COC(=O)C1=CC(OC)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)S1	REAL300017246459	0	39	-1.0	-44.64	359.95	3.23	-41.41
CCS(=O)(=O)NCCS(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246460	0	39	-1.0	-61.48	341.09	-0.99	-62.47
CC1=CC(F)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1F	REAL300017246461	0	35	-1.0	-44.10	305.23	4.68	-39.42
CC1=CC(Cl)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1[N+](=O)[O-]	REAL300017246462	0	37	-1.0	-42.66	342.59	6.20	-36.46
CC1(C(NS(=O)(=O)C2=CC=C(Br)O2)C(=O)[O-])CC1	REAL300017246463	0	29	-1.0	-43.80	288.42	3.03	-40.77
CC1(C([N-]S(=O)(=O)C2=CC=C(Br)O2)C(=O)[O-])CC1	REAL300017246463	1	28	-2.0	-122.92	285.31	2.84	-120.08
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)OC2=CC=C(F)C=C12	REAL300017246464	0	38	-1.0	-49.54	336.82	5.68	-43.86
CC1(C(NS(=O)(=O)C2=C(Cl)SC(Br)=C2)C(=O)[O-])CC1	REAL300017246465	0	29	-1.0	-39.32	300.70	4.20	-35.12
CC1(C([N-]S(=O)(=O)C2=C(Cl)SC(Br)=C2)C(=O)[O-])CC1	REAL300017246465	1	28	-2.0	-117.00	308.40	4.37	-112.63
CC1(C(NS(=O)(=O)C2=CC3=CC(F)=CC=C3S2)C(=O)[O-])CC1	REAL300017246466	0	35	-1.0	-43.66	329.40	5.80	-37.86
CC1(C(NS(=O)(=O)C2=CC3=CC(Cl)=CC=C3S2)C(=O)[O-])CC1	REAL300017246467	0	35	-1.0	-44.79	340.60	6.24	-38.55
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C2=CC(Cl)=CC=C2S1	REAL300017246468	0	38	-1.0	-59.16	345.82	7.19	-51.97
CC1(C(NS(=O)(=O)C2=CSC3=CC=C(Cl)C=C32)C(=O)[O-])CC1	REAL300017246469	0	35	-1.0	-46.15	335.92	6.23	-39.92
CC1(C(NS(=O)(=O)C2=C(Cl)C=CC3=CC=CC=C32)C(=O)[O-])CC1	REAL300017246470	0	38	-1.0	-60.88	323.57	7.09	-53.79
CC1(C(NS(=O)(=O)C2=CC=CC3=CC=C(Cl)C=C32)C(=O)[O-])CC1	REAL300017246471	0	38	-1.0	-50.80	340.80	7.23	-43.57
CN1C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C(=O)NCC(F)(F)F	REAL300017246472	0	43	-1.0	-55.72	384.99	3.29	-52.43
CCOC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CN1C	REAL300017246473	0	42	-1.0	-55.69	363.32	5.36	-50.33
CCOC(=O)C1CC2=CC(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)=CC=C2O1	REAL300017246474	0	46	-1.0	-58.08	393.04	6.56	-51.52
CC1(C(NS(=O)(=O)C2=CC=C(S(C)(=O)=O)C(F)=C2)C(=O)[O-])CC1	REAL300017246475	0	38	-1.0	-58.60	342.44	1.81	-56.79
CC1(C(NS(=O)(=O)C2=CC(Cl)=CC=C2CS(C)(=O)=O)C(=O)[O-])CC1	REAL300017246476	0	41	-1.0	-56.21	371.92	3.92	-52.29
CN1N=CN=C1COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246477	0	45	-1.0	-59.69	386.04	5.85	-53.84
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)SC2=CC=CC(F)=C12	REAL300017246478	0	38	-1.0	-47.68	341.56	6.51	-41.17
CC1(C(NS(=O)(=O)CCNS(=O)(=O)C2=CC=CC=C2)C(=O)[O-])CC1	REAL300017246479	0	43	-1.0	-62.05	379.37	1.38	-60.67
CC1(C([N-]S(=O)(=O)C2=C(F)C=C(C#N)C=C2F)C(=O)[O-])CC1	REAL300017246480	0	32	-2.0	-133.22	303.00	5.38	-127.84
CC1(C(NS(=O)(=O)C2=C(F)C=C(C#N)C=C2F)C(=O)[O-])CC1	REAL300017246480	1	33	-1.0	-55.64	305.16	4.90	-50.74
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1N(C)C	REAL300017246481	0	43	-1.0	-54.48	351.97	4.92	-49.56
CN1C(Cl)=NC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246482	0	32	-1.0	-43.71	294.16	2.96	-40.75
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246483	0	37	-1.0	-39.02	339.29	6.16	-32.86
CSC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1Cl	REAL300017246484	0	36	-1.0	-52.38	334.71	5.79	-46.59
CN1C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)N=C1Cl	REAL300017246485	0	32	-1.0	-50.23	304.22	3.10	-47.13
CC1(C(NS(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2C#N)C(=O)[O-])CC1	REAL300017246486	0	35	-1.0	-58.63	325.41	5.08	-53.55
CC1(C(NS(=O)(=O)CCC(=O)OCC2=CC=CC=C2)C(=O)[O-])CC1	REAL300017246487	0	44	-1.0	-57.14	378.30	6.76	-50.38
CN(C)C1=CC=C(Br)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246488	0	40	-1.0	-45.74	349.92	5.49	-40.25
CC1=NN2C=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=NC2=C1Cl	REAL300017246489	0	37	-1.0	-46.43	341.81	4.04	-42.39
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246490	0	38	-1.0	-57.31	337.12	6.16	-51.15
CCC1=NN(C)C(CC)=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246491	0	44	-1.0	-47.73	356.08	4.77	-42.96
CCC1=NOC2=NC=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=C12	REAL300017246492	0	39	-1.0	-44.37	345.29	2.00	-42.37
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC([N+](=O)[O-])=C1F	REAL300017246493	0	37	-1.0	-55.85	330.42	5.59	-50.26
CC1(C(NS(=O)(=O)C2=CC3=CC=C(Br)C=C3C=C2)C(=O)[O-])CC1	REAL300017246494	0	38	-1.0	-54.26	346.70	7.19	-47.07
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246495	0	38	-1.0	-56.58	324.64	5.67	-50.91
CC1(C(NS(=O)(=O)C2=CN=C3NC=CC(Cl)=C23)C(=O)[O-])CC1	REAL300017246496	0	35	-1.0	-62.81	322.27	4.17	-58.64
CC1(C(NS(=O)(=O)CC2=CC=C(Cl)C=C2Br)C(=O)[O-])CC1	REAL300017246497	0	35	-1.0	-57.75	336.57	6.11	-51.64
CC1(C(NS(=O)(=O)C2=CC(Cl)=CC=C2OCC(N)=O)C(=O)[O-])CC1	REAL300017246498	0	40	-1.0	-53.43	359.20	2.62	-50.81
CC1(C(NS(=O)(=O)C2=CN=C(Cl)C=C2Cl)C(=O)[O-])CC1	REAL300017246499	0	31	-1.0	-39.25	296.26	3.06	-36.19
CC1(C([N-]S(=O)(=O)C2=CN=C(Cl)C=C2Cl)C(=O)[O-])CC1	REAL300017246499	1	30	-2.0	-113.50	306.36	3.32	-110.18
COC(=O)C1CCCCC1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246500	0	44	-1.0	-44.22	347.75	5.70	-38.52
COC(=O)C1(C2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=C2)CC1	REAL300017246501	0	45	-1.0	-44.68	382.40	6.91	-37.77
CC1(C(NS(=O)(=O)C2=CN3CCCCC3=N2)C(=O)[O-])CC1	REAL300017246502	0	39	-1.0	-57.27	330.86	4.39	-52.88
CC1(C(NS(=O)(=O)CC2=CC=C(Cl)C=C2C#N)C(=O)[O-])CC1	REAL300017246503	0	36	-1.0	-57.14	338.24	5.79	-51.35
CC1(C(NS(=O)(=O)C2=CC=C(OCC(F)(F)F)N=C2)C(=O)[O-])CC1	REAL300017246504	0	38	-1.0	-51.95	346.04	2.33	-49.62
COC1=CC(Br)=C(F)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246505	0	36	-1.0	-39.67	326.88	4.80	-34.87
CC1(C(NS(=O)(=O)C2=CC=CC=C2CN2C=NC=N2)C(=O)[O-])CC1	REAL300017246506	0	41	-1.0	-67.92	346.12	7.75	-60.17
CCC1=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C(C(=O)OC)O1	REAL300017246507	0	41	-1.0	-42.59	362.13	4.69	-37.90
CC1(C(NS(=O)(=O)C2CCCN(C(=O)C3=CC=CC=C3)C2)C(=O)[O-])CC1	REAL300017246508	0	49	-1.0	-60.90	389.07	6.04	-54.86
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(C)=C1F	REAL300017246509	0	39	-1.0	-46.04	332.59	4.61	-41.43
CC1(C(NS(=O)(=O)C2CCCN(C(=O)C3CCCC3)C2)C(=O)[O-])CC1	REAL300017246510	0	52	-1.0	-67.65	395.65	5.86	-61.79
CC1(C(NS(=O)(=O)C2CN(C(=O)C3CCCC3)C2)C(=O)[O-])CC1	REAL300017246511	0	46	-1.0	-40.51	372.30	4.32	-36.19
CC1(C(NS(=O)(=O)C2CN(C(=O)C3=CC=CC(Cl)=C3)C2)C(=O)[O-])CC1	REAL300017246512	0	43	-1.0	-56.70	373.48	4.94	-51.76
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246513	0	40	-1.0	-54.02	348.60	6.32	-47.70
CC1(C(NS(=O)(=O)CC2(C#N)CCCCC2)C(=O)[O-])CC1	REAL300017246514	0	42	-1.0	-43.26	337.30	5.13	-38.13
CC1(C(NS(=O)(=O)CC2(C)CCCCC2)C(=O)[O-])CC1	REAL300017246515	0	44	-1.0	-41.85	332.13	5.74	-36.11
CC1(C(NS(=O)(=O)C2=CC3=CC=CC=C3OCC2)C(=O)[O-])CC1	REAL300017246516	0	41	-1.0	-46.92	341.81	5.82	-41.10
CC1(C(NS(=O)(=O)C2=CN(CC(F)F)N=C2)C(=O)[O-])CC1	REAL300017246517	0	35	-1.0	-59.83	318.30	3.22	-56.61
COC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC=C1F	REAL300017246518	0	36	-1.0	-53.11	315.21	3.69	-49.42
COCCOC1=CC=C(F)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246519	0	43	-1.0	-63.22	369.41	4.31	-58.91
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246520	0	46	-1.0	-45.82	391.65	5.60	-40.22
CC(C)C1=CC=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246521	0	41	-1.0	-44.46	334.81	6.44	-38.02
CC1(C(NS(=O)(=O)C2=CC(Cl)=CC=C2OCC2CCC2)C(=O)[O-])CC1	REAL300017246522	0	46	-1.0	-42.82	377.89	7.63	-35.19
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)=CC=C2O1	REAL300017246523	0	47	-1.0	-45.08	407.75	6.97	-38.11
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246524	0	44	-1.0	-64.38	366.11	6.62	-57.76
CC1(C(NS(=O)(=O)C2=CC=C(Cl)C(F)=C2Cl)C(=O)[O-])CC1	REAL300017246525	0	32	-1.0	-43.97	306.79	4.98	-38.99
CC1(C([N-]S(=O)(=O)C2=CC=C(Cl)C(F)=C2Cl)C(=O)[O-])CC1	REAL300017246525	1	31	-2.0	-124.72	308.87	5.83	-118.89
CC1=C(Cl)SC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246526	0	32	-1.0	-41.47	313.06	4.51	-36.96
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(F)=C1	REAL300017246527	0	36	-1.0	-46.41	310.89	3.66	-42.75
CC1=CC=C(C)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1[N+](=O)[O-]	REAL300017246528	0	40	-1.0	-72.95	337.64	7.64	-65.31
CC1(C(NS(=O)(=O)C2=CC=C(CC(F)(F)F)C=C2)C(=O)[O-])CC1	REAL300017246529	0	38	-1.0	-57.21	338.38	6.06	-51.15
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(C)=C1[N+](=O)[O-]	REAL300017246530	0	42	-1.0	-49.98	362.79	7.17	-42.81
COC(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246531	0	40	-1.0	-56.70	344.55	2.49	-54.21
CN(C)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246532	0	40	-1.0	-57.15	332.02	4.74	-52.41
CC1(C(NS(=O)(=O)C2=CC3=CC=CC=C3OC2)C(=O)[O-])CC1	REAL300017246533	0	38	-1.0	-47.66	325.65	4.91	-42.75
CC1(C(NS(=O)(=O)C2=CC=CC(C(F)F)=C2)C(=O)[O-])CC1	REAL300017246535	0	35	-1.0	-58.66	313.64	5.25	-53.41
CC1(C(NS(=O)(=O)C2=CC(Cl)=CC(C(F)(F)F)=C2)C(=O)[O-])CC1	REAL300017246536	0	35	-1.0	-51.39	335.33	5.85	-45.54
CC1(C(NS(=O)(=O)C2=CC=C(C(F)(F)F)C=C2F)C(=O)[O-])CC1	REAL300017246537	0	35	-1.0	-43.59	317.19	4.95	-38.64
CC1=CC(Br)=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246538	0	35	-1.0	-52.81	322.25	5.60	-47.21
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246539	0	43	-1.0	-43.02	334.86	2.32	-40.70
CSC1=CC=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246540	0	36	-1.0	-45.28	315.73	5.24	-40.04
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246541	0	43	-1.0	-46.52	354.45	3.94	-42.58
CC1(C(NS(=O)(=O)C2=CC=CC=C2S(=O)(=O)NC2CC2)C(=O)[O-])CC1	REAL300017246542	0	44	-1.0	-53.11	372.66	4.55	-48.56
COC1=C(F)C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1[N+](=O)[O-]	REAL300017246543	0	38	-1.0	-48.58	343.06	5.15	-43.43
COC(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1[N+](=O)[O-]	REAL300017246544	0	42	-1.0	-50.88	368.08	3.62	-47.26
CC1(C(NS(=O)(=O)C2=CC=C(N3CCOC3=O)C([N+](=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246545	0	43	-1.0	-59.27	378.47	6.14	-53.13
COC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(OC)=C1	REAL300017246546	0	42	-1.0	-46.16	351.87	5.01	-41.15
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246547	0	35	-1.0	-38.63	325.56	5.79	-32.84
CC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1[N+](=O)[O-]	REAL300017246548	0	40	-1.0	-42.81	344.50	6.56	-36.25
CC1(C(NS(=O)(=O)CC2=CC=CC3=CC=CN=C32)C(=O)[O-])CC1	REAL300017246549	0	40	-1.0	-53.88	345.93	5.49	-48.39
CC1(C(NS(=O)(=O)C2CCS(=O)(=O)CC2)C(=O)[O-])CC1	REAL300017246550	0	38	-1.0	-63.89	316.69	0.56	-63.33
CN1C(=O)N(C)C2=CC(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)=CC=C21	REAL300017246551	0	42	-1.0	-58.73	359.73	5.23	-53.50
CC1(C(NS(=O)(=O)C2=CC=C(N3C=NN=N3)C=C2)C(=O)[O-])CC1	REAL300017246552	0	37	-1.0	-55.95	325.65	4.45	-51.50
COC1=CC(F)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(F)=C1	REAL300017246553	0	36	-1.0	-46.75	317.91	3.97	-42.78
COC1=CC(F)=C(S(=O)(=O)[N-]C(C(=O)[O-])C2(C)CC2)C(F)=C1	REAL300017246553	1	35	-2.0	-140.37	315.16	4.31	-136.06
CCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(C)=C1	REAL300017246554	0	42	-1.0	-44.04	348.72	5.48	-38.56
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246555	0	40	-1.0	-62.67	354.00	0.44	-62.23
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246556	0	41	-1.0	-48.67	354.05	6.26	-42.41
CC1(C(NS(=O)(=O)C2=CC=CC=C2OC(F)F)C(=O)[O-])CC1	REAL300017246557	0	36	-1.0	-45.02	307.48	4.35	-40.67
CSC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246558	0	36	-1.0	-54.01	317.58	5.29	-48.72
CCCOC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246559	0	44	-1.0	-53.20	377.66	6.71	-46.49
CCC(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246560	0	42	-1.0	-59.45	354.03	3.97	-55.48
CC1(C(NS(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)C(=O)[O-])CC1	REAL300017246561	0	38	-1.0	-60.47	339.72	5.97	-54.50
CCN(CC1=CC=CC=C1)S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246562	0	43	-1.0	-57.96	350.05	5.97	-51.99
CCN1C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)N=C1C	REAL300017246563	0	38	-1.0	-53.68	329.64	4.06	-49.62
CC1(C(NS(=O)(=O)C2=CC=C(Cl)N=C2Cl)C(=O)[O-])CC1	REAL300017246564	0	31	-1.0	-45.51	296.47	2.95	-42.56
CC1(C(NS(=O)(=O)C2=CC=CC3=C2OCCO3)C(=O)[O-])CC1	REAL300017246565	0	38	-1.0	-49.53	326.38	4.03	-45.50
CC1(C(NS(=O)(=O)C2=CC=CC3=NC=CC=C32)C(=O)[O-])CC1	REAL300017246566	0	37	-1.0	-47.93	319.23	4.83	-43.10
CC1(C(NS(=O)(=O)C2=CC3=CC=C(OC(F)F)C=C3CC2)C(=O)[O-])CC1	REAL300017246567	0	44	-1.0	-57.94	372.31	6.30	-51.64
CC1(C(NS(=O)(=O)C2=CC=CC(F)=C2F)C(=O)[O-])CC1	REAL300017246568	0	32	-1.0	-51.20	284.86	4.03	-47.17
CC1(C([N-]S(=O)(=O)C2=CC=CC(F)=C2F)C(=O)[O-])CC1	REAL300017246568	1	31	-2.0	-135.08	281.63	4.82	-130.26
CC1(C(NS(=O)(=O)C2=CC(Br)=CC=C2F)C(=O)[O-])CC1	REAL300017246569	0	32	-1.0	-43.69	299.85	4.59	-39.10
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C(F)(F)F	REAL300017246570	0	38	-1.0	-52.01	331.80	5.79	-46.22
CC1(C(NS(=O)(=O)C2=CSC(C3=CC=C(F)C=C3)=N2)C(=O)[O-])CC1	REAL300017246571	0	38	-1.0	-49.20	359.34	5.01	-44.19
CC1=NN(C)C2=NC=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=C12	REAL300017246572	0	40	-1.0	-52.58	345.85	4.04	-48.54
CC1(C(NS(=O)(=O)CC2=CC=C(Br)C=C2F)C(=O)[O-])CC1	REAL300017246573	0	35	-1.0	-60.01	327.60	5.63	-54.38
CC1=NOC2=NC=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=C12	REAL300017246574	0	36	-1.0	-47.11	323.82	1.26	-45.85
CC1(C(NS(=O)(=O)C2=CC=C(CCCCl)C=C2)C(=O)[O-])CC1	REAL300017246575	0	41	-1.0	-58.26	361.09	7.18	-51.08
COCC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246576	0	39	-1.0	-57.35	334.54	4.04	-53.31
CC1(C(NS(=O)(=O)C2=CC([N+](=O)[O-])=CC=C2Br)C(=O)[O-])CC1	REAL300017246577	0	34	-1.0	-41.63	327.34	5.77	-35.86
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C(C(=O)OC)S1	REAL300017246578	0	41	-1.0	-48.37	377.39	5.55	-42.82
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246579	0	38	-1.0	-60.61	324.63	5.67	-54.94
CC1(C(NS(=O)(=O)CC2=CC=CC=C2Cl)C(=O)[O-])CC1	REAL300017246580	0	35	-1.0	-57.41	314.38	5.43	-51.98
CC1(C(NS(=O)(=O)C2=CC=C(N3CCCS3(=O)=O)C=C2)C(=O)[O-])CC1	REAL300017246581	0	44	-1.0	-71.50	373.93	2.77	-68.73
CC1(C(NS(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)C(=O)[O-])CC1	REAL300017246582	0	39	-1.0	-40.29	352.04	4.74	-35.55
CC1(C(NS(=O)(=O)C2=CC(Br)=CC=C2Cl)C(=O)[O-])CC1	REAL300017246583	0	32	-1.0	-43.72	311.63	5.22	-38.50
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)=CN=C21	REAL300017246584	0	40	-1.0	-50.52	347.08	1.66	-48.86
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246585	0	37	-2.0	-96.31	332.13	5.69	-90.62
CC1(C(NS(=O)(=O)C2=CC=C(Br)C(C(=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246586	0	34	-2.0	-114.56	322.06	5.31	-109.25
CC1(C(NS(=O)(=O)C2=CC=C(C(=O)NCC(=O)[O-])C=C2)C(=O)[O-])CC1	REAL300017246587	0	41	-2.0	-97.80	362.29	3.41	-94.39
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246588	0	42	-2.0	-99.99	356.97	6.21	-93.78
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246589	0	41	-2.0	-102.19	350.71	5.48	-96.71
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1CC(=O)[O-]	REAL300017246590	0	41	-2.0	-103.58	356.29	4.96	-98.62
CC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C(=O)[O-]	REAL300017246591	0	40	-2.0	-103.16	345.73	6.47	-96.69
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246592	0	38	-2.0	-103.98	335.55	3.67	-100.31
COC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC(C(=O)[O-])=C1OC	REAL300017246593	0	42	-2.0	-101.75	364.14	4.64	-97.11
CC1(C(NS(=O)(=O)C2=CC=C(N3CC(C(=O)[O-])CC3=O)C=C2)C(=O)[O-])CC1	REAL300017246594	0	45	-2.0	-95.74	382.68	5.88	-89.86
CCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C(=O)[O-]	REAL300017246595	0	41	-2.0	-126.90	357.09	5.85	-121.05
CC1(C(NS(=O)(=O)C2=C(Br)SC(C(=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246596	0	31	-2.0	-100.65	309.32	4.27	-96.38
CC1(C(NS(=O)(=O)C2=CSC(C(=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246597	0	31	-2.0	-99.64	297.75	3.88	-95.76
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C(C(=O)[O-])O1	REAL300017246598	0	34	-2.0	-99.54	315.06	4.05	-95.49
CC1(C(NS(=O)(=O)C2=CC3=C(OCCO3)C(C(=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246599	0	40	-2.0	-107.17	350.15	4.65	-102.52
CC1(C(NS(=O)(=O)C2=CC=C(OCCCC(=O)[O-])C(F)=C2)C(=O)[O-])CC1	REAL300017246600	0	44	-2.0	-99.60	385.56	6.08	-93.52
CC1(C(NS(=O)(=O)C2=CC=C(OCC(=O)[O-])C(Cl)=C2)C(=O)[O-])CC1	REAL300017246601	0	38	-2.0	-101.05	355.07	5.69	-95.36
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC=C1OCC(=O)[O-]	REAL300017246602	0	41	-2.0	-100.20	356.97	5.82	-94.38
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC=C1OCCCC(=O)[O-]	REAL300017246603	0	47	-2.0	-101.92	401.55	6.80	-95.12
CC1(C(NS(=O)(=O)C2=CC(Cl)=C(Cl)C(C(=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246604	0	34	-2.0	-94.00	333.52	5.67	-88.33
CC1(C(NS(=O)(=O)C2=CC(C(=O)[O-])=CC(Cl)=C2Cl)C(=O)[O-])CC1	REAL300017246605	0	34	-2.0	-98.77	328.49	5.45	-93.32
CC1(C(NS(=O)(=O)C2=C(Br)C=C(C(=O)[O-])S2)C(=O)[O-])CC1	REAL300017246606	0	31	-2.0	-97.16	320.06	4.50	-92.66
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(C)=C1C(=O)[O-]	REAL300017246607	0	40	-2.0	-113.97	345.58	6.30	-107.67
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246608	0	37	-2.0	-98.62	326.35	5.81	-92.81
CC1(C(NS(=O)(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246609	0	34	-2.0	-109.98	327.13	5.44	-104.54
CC1(C(NS(=O)(=O)C2=CC(F)=CC(C(=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246610	0	34	-2.0	-108.71	312.25	4.89	-103.82
CC1(C(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C(=O)[O-])CC1	REAL300017246611	0	34	-2.0	-102.21	315.81	5.38	-96.83
CC1(C(NS(=O)(=O)C2=CC=C(C(=O)[O-])C(F)=C2)C(=O)[O-])CC1	REAL300017246612	0	34	-2.0	-102.15	312.45	4.92	-97.23
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246613	0	37	-2.0	-96.72	340.56	6.06	-90.66
CC1(C(NS(=O)(=O)C2=CC(Cl)=C(F)C(C(=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246614	0	34	-2.0	-95.66	326.55	5.35	-90.31
CC1(C(NS(=O)(=O)C2=CC(F)=C(Cl)C(C(=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246615	0	34	-2.0	-93.40	324.20	5.27	-88.13
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1F	REAL300017246616	0	37	-2.0	-102.90	327.22	5.14	-97.76
CCOC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC=C1F	REAL300017246617	0	41	-1.0	-55.09	358.52	5.87	-49.22
CC1(C(NS(=O)(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3)C(=O)[O-])CC1	REAL300017246618	0	40	-1.0	-52.49	343.71	5.00	-47.49
CC1(C(NS(=O)(=O)C2=CC(F)=CC=C2Cl)C(=O)[O-])CC1	REAL300017246619	0	32	-1.0	-43.67	299.02	4.86	-38.81
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246620	0	51	-1.0	-59.05	412.55	7.64	-51.41
CC1(C(NS(=O)(=O)CC2=C(Cl)C=CC=C2Cl)C(=O)[O-])CC1	REAL300017246621	0	35	-1.0	-58.73	330.18	5.94	-52.79
CC1(C(NS(=O)(=O)C2=CC=C(C#N)C=C2Cl)C(=O)[O-])CC1	REAL300017246622	0	33	-1.0	-40.65	313.60	5.36	-35.29
CC(=O)NC1=CC(F)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1Cl	REAL300017246623	0	39	-1.0	-54.27	351.65	3.59	-50.68
CC1CC2=CC(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)=CC=C2O1	REAL300017246624	0	40	-1.0	-54.78	334.29	4.86	-49.92
COC1=CC(Cl)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1Cl	REAL300017246625	0	36	-1.0	-42.94	341.28	4.79	-38.15
CCC1=CC=CC(CC)=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246626	0	44	-1.0	-43.92	337.26	7.59	-36.33
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246627	0	44	-1.0	-44.38	370.47	3.32	-41.06
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CS1	REAL300017246628	0	35	-1.0	-61.63	327.08	4.00	-57.63
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246629	0	41	-1.0	-60.52	357.27	6.61	-53.91
CC1(C(NS(=O)(=O)C2=CC=C(OC3=CC=CC(Cl)=C3)C=C2)C(=O)[O-])CC1	REAL300017246630	0	43	-1.0	-55.37	384.95	7.68	-47.69
CC1(C(NS(=O)(=O)C2=CSC(C3=CC=CC=C3)=N2)C(=O)[O-])CC1	REAL300017246631	0	38	-1.0	-49.66	351.42	4.97	-44.69
CC1(C(NS(=O)(=O)C2=CSC(C3=CC=C(Cl)C=C3)=N2)C(=O)[O-])CC1	REAL300017246632	0	38	-1.0	-48.20	363.29	5.65	-42.55
COC(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1C	REAL300017246633	0	41	-1.0	-48.76	346.45	5.68	-43.08
CC1(C(NS(=O)(=O)C2=CC(Br)=CC([N+](=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246634	0	34	-1.0	-53.47	329.05	5.62	-47.85
COC1=C(F)C=C(Br)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246635	0	36	-1.0	-50.57	335.61	5.07	-45.50
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246636	0	44	-1.0	-49.19	362.38	4.85	-44.34
CCOC(=O)N1CCC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)CC1	REAL300017246637	0	46	-1.0	-60.67	369.25	4.12	-56.55
CC1=NC(C2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=C2)=CO1	REAL300017246638	0	41	-1.0	-60.63	353.75	3.33	-57.30
CC1(C(NS(=O)(=O)C2=CN=C(Cl)C(Cl)=C2)C(=O)[O-])CC1	REAL300017246639	0	31	-1.0	-47.87	304.47	3.35	-44.52
CC1(C(NS(=O)(=O)C2=CC3=CC=CC=C3O2)C(=O)[O-])CC1	REAL300017246640	0	35	-1.0	-52.60	314.75	4.68	-47.92
CC1(C([N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)C(=O)[O-])CC1	REAL300017246640	1	34	-2.0	-139.52	306.94	5.15	-134.37
CC1(C(NS(=O)(=O)C2=CC=C3OCOC3=C2)C(=O)[O-])CC1	REAL300017246641	0	35	-1.0	-57.09	305.57	2.98	-54.11
CC1(C(NS(=O)(=O)C2=CC=C3OCCCC3=C2)C(=O)[O-])CC1	REAL300017246642	0	40	-1.0	-47.20	338.69	4.93	-42.27
COC1=CC=C(Cl)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246643	0	36	-1.0	-47.49	319.96	3.90	-43.59
COC(=O)C1=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C2=CC=CC=C2S1	REAL300017246644	0	41	-1.0	-58.04	364.67	6.73	-51.31
COC(=O)CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246645	0	41	-1.0	-61.82	356.50	5.78	-56.04
CC1(C(NS(=O)(=O)C2CC3=CC=CC=C3C2)C(=O)[O-])CC1	REAL300017246646	0	39	-1.0	-59.14	319.27	5.97	-53.17
CC1=CC=C(N2C=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=N2)C=C1	REAL300017246647	0	42	-1.0	-54.14	362.25	6.12	-48.02
CC1(C(NS(=O)(=O)[C@@H]2CCN(C(=O)OCC3=CC=CC=C3)C2)C(=O)[O-])CC1	REAL300017246648	0	50	-1.0	-57.42	415.10	6.29	-51.13
CC1(C(NS(=O)(=O)[C@H]2CCN(C(=O)OCC3=CC=CC=C3)C2)C(=O)[O-])CC1	REAL300017246649	0	50	-1.0	-61.84	410.87	6.01	-55.83
CC1(C(NS(=O)(=O)C2CN(C(=O)OCC3=CC=CC=C3)C2)C(=O)[O-])CC1	REAL300017246650	0	47	-1.0	-58.17	398.16	5.45	-52.72
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)S1	REAL300017246651	0	34	-1.0	-41.81	323.09	4.63	-37.18
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=C21	REAL300017246652	0	43	-1.0	-78.06	360.03	5.44	-72.62
CC1(C(NS(=O)(=O)C2=CC=CC(Cl)=C2Br)C(=O)[O-])CC1	REAL300017246653	0	32	-1.0	-44.75	313.91	5.56	-39.19
CC1(C(NS(=O)(=O)C2=CC=C(Cl)C(Br)=C2)C(=O)[O-])CC1	REAL300017246654	0	32	-1.0	-40.63	320.18	5.36	-35.27
COC1=CC(C)=CC(C)=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246655	0	42	-1.0	-58.84	337.53	5.86	-52.98
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC=C1C#N	REAL300017246656	0	36	-1.0	-52.52	317.30	5.16	-47.36
COC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1F	REAL300017246657	0	38	-1.0	-45.92	343.37	4.98	-40.94
COC1=CC=C(Cl)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246658	0	36	-1.0	-42.14	313.95	4.88	-37.26
COC1=CC=C(C)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246659	0	39	-1.0	-60.60	319.00	4.35	-56.25
CC1(C(NS(=O)(=O)C2=CC=C(C#N)C(Br)=C2)C(=O)[O-])CC1	REAL300017246660	0	33	-1.0	-50.21	319.99	5.22	-44.99
COC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1Cl	REAL300017246661	0	39	-1.0	-41.90	344.05	4.97	-36.93
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)S1	REAL300017246662	0	38	-1.0	-40.25	356.87	5.05	-35.20
CC(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1F	REAL300017246663	0	39	-1.0	-47.70	346.18	3.29	-44.41
COC1=CC(Cl)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1OC	REAL300017246664	0	40	-1.0	-45.67	354.47	4.16	-41.51
CC1(C(NS(=O)(=O)C2=CC=C(OC(F)F)C(F)=C2)C(=O)[O-])CC1	REAL300017246665	0	36	-1.0	-55.10	322.83	3.91	-51.19
CC1(C(NS(=O)(=O)C2=CC=C(C(F)(F)F)C(F)=C2)C(=O)[O-])CC1	REAL300017246666	0	35	-1.0	-49.07	323.83	5.38	-43.69
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C	REAL300017246667	0	43	-1.0	-57.55	368.69	1.36	-56.19
CCOC(=O)C1=CC2=CC(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)=CC=C2S1	REAL300017246668	0	44	-1.0	-54.28	394.13	7.36	-46.92
CC1(C(NS(=O)(=O)C2=CC=CC(CC#N)=C2)C(=O)[O-])CC1	REAL300017246669	0	36	-1.0	-63.79	321.73	5.48	-58.31
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(Br)=C1	REAL300017246670	0	36	-1.0	-54.11	322.92	4.26	-49.85
CC1(C(NS(=O)(=O)C2=CC=C(S(C)(=O)=O)N=C2)C(=O)[O-])CC1	REAL300017246671	0	37	-1.0	-55.95	340.83	-0.09	-56.04
CC1=CC2=C(C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1)OCO2	REAL300017246672	0	38	-1.0	-42.73	323.43	3.91	-38.82
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246673	0	38	-1.0	-51.67	321.70	5.66	-46.01
CC1(C(NS(=O)(=O)C2=CC=C(Cl)C=C2Cl)C(=O)[O-])CC1	REAL300017246674	0	32	-1.0	-40.00	304.18	5.32	-34.68
CC1=CC(F)=CC(C)=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246675	0	38	-1.0	-41.75	311.25	6.01	-35.74
CC1(C(NS(=O)(=O)C2=CC(Cl)=CC=C2Br)C(=O)[O-])CC1	REAL300017246676	0	32	-1.0	-42.23	315.85	5.62	-36.61
COC1=CC2=C(C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1)OCC(=O)N2	REAL300017246677	0	42	-1.0	-44.79	350.53	1.38	-43.41
CC1(C(NS(=O)(=O)C2=CC=C(C#N)S2)C(=O)[O-])CC1	REAL300017246678	0	30	-1.0	-39.87	296.60	3.85	-36.02
CC1(C(NS(=O)(=O)C2=CC=CC3=NSN=C32)C(=O)[O-])CC1	REAL300017246679	0	33	-1.0	-50.33	302.62	2.85	-47.48
COC1=CN=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246680	0	35	-1.0	-53.75	302.01	1.73	-52.02
CC1(C(NS(=O)(=O)C2=CC=CC(Br)=C2F)C(=O)[O-])CC1	REAL300017246681	0	32	-1.0	-47.47	299.11	4.56	-42.91
COC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1OC	REAL300017246682	0	42	-1.0	-55.72	359.39	4.98	-50.74
CC1(C(NS(=O)(=O)C2=CC(Cl)=CC(C(N)=O)=C2)C(=O)[O-])CC1	REAL300017246683	0	36	-1.0	-57.93	330.78	1.60	-56.33
CCOC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246684	0	39	-1.0	-55.91	330.82	4.54	-51.37
CC1(C(NS(=O)(=O)C2=C3OC(C)(C)CC3=CC=C2)C(=O)[O-])CC1	REAL300017246685	0	43	-1.0	-52.28	361.06	5.58	-46.70
CC1(C(NS(=O)(=O)C2=CC=C(C(F)(F)F)C(C#N)=C2)C(=O)[O-])CC1	REAL300017246686	0	36	-1.0	-38.88	340.72	5.47	-33.41
CC1(C(NS(=O)(=O)C2=CC(C(=O)[O-])=C(Cl)C=C2Cl)C(=O)[O-])CC1	REAL300017246687	0	34	-2.0	-94.54	336.69	5.88	-88.66
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246688	0	38	-2.0	-104.96	325.51	4.90	-100.06
CC1(C(NS(=O)(=O)C2=CC=C(O)C(C(=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246689	0	35	-2.0	-119.54	314.60	2.87	-116.67
CC1(C(NS(=O)(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C(=O)[O-])CC1	REAL300017246690	0	38	-2.0	-103.42	339.44	6.18	-97.24
CC1(C(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2Br)C(=O)[O-])CC1	REAL300017246691	0	34	-2.0	-95.92	327.32	5.68	-90.24
CC1(C(NS(=O)(=O)C2=CC=C(CCC(=O)[O-])C=C2)C(=O)[O-])CC1	REAL300017246692	0	40	-2.0	-100.92	351.54	6.47	-94.45
CC1(C(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2F)C(=O)[O-])CC1	REAL300017246693	0	34	-2.0	-101.56	306.95	4.52	-97.04
CC1(C(NS(=O)(=O)C2=CC=C(CC(=O)[O-])C=C2)C(=O)[O-])CC1	REAL300017246694	0	37	-2.0	-102.66	327.99	5.61	-97.05
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C(=O)[O-]	REAL300017246695	0	38	-2.0	-107.22	335.24	4.94	-102.28
CC1(C(NS(=O)(=O)C2=CC=C(OCC(=O)[O-])C=C2)C(=O)[O-])CC1	REAL300017246696	0	38	-2.0	-100.52	339.07	5.17	-95.35
CC1(C(NS(=O)(=O)C2=CC=C(OCC(=O)[O-])C(F)=C2)C(=O)[O-])CC1	REAL300017246697	0	38	-2.0	-102.13	343.12	5.17	-96.96
CC1(C(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2F)C(=O)[O-])CC1	REAL300017246698	0	34	-2.0	-105.34	314.42	5.04	-100.30
CC1(C(NS(=O)(=O)C2=CC=C(C(=O)[O-])C(Cl)=C2)C(=O)[O-])CC1	REAL300017246699	0	34	-2.0	-98.29	318.28	5.22	-93.07
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246700	0	37	-2.0	-129.82	326.52	5.16	-124.66
CC1(C(NS(=O)(=O)C2=CC=C(C(=O)CCC(=O)[O-])C=C2)C(=O)[O-])CC1	REAL300017246701	0	42	-2.0	-101.02	371.72	6.30	-94.72
CC1(C(NS(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)C(=O)[O-])CC1	REAL300017246702	0	34	-2.0	-98.49	313.16	4.58	-93.91
CC1(C([N-]S(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)C(=O)[O-])CC1	REAL300017246702	1	33	-3.0	-195.64	317.39	5.44	-190.20
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC(C(=O)[O-])=C1C	REAL300017246703	0	40	-2.0	-104.45	343.31	6.03	-98.42
CC1(C(NS(=O)(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246704	0	36	-2.0	-92.21	334.03	5.50	-86.71
COC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C(Cl)C=C1C(=O)[O-]	REAL300017246705	0	38	-2.0	-101.00	351.26	5.58	-95.42
CC1(C(NS(=O)(=O)C2=CC=C(C(=O)[O-])C(Br)=C2)C(=O)[O-])CC1	REAL300017246706	0	34	-2.0	-98.25	324.16	5.36	-92.89
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC(C(=O)[O-])=C1F	REAL300017246707	0	37	-2.0	-118.48	330.65	5.48	-113.00
CC1=CC(F)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C(=O)[O-]	REAL300017246708	0	37	-2.0	-103.70	330.21	5.26	-98.44
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1Cl	REAL300017246709	0	37	-2.0	-107.86	345.03	6.02	-101.84
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC(C(=O)[O-])=C1Cl	REAL300017246710	0	37	-2.0	-116.25	337.04	5.78	-110.47
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246711	0	37	-2.0	-102.04	337.66	6.06	-95.98
COC1=CC(Cl)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C(=O)[O-]	REAL300017246712	0	38	-2.0	-110.38	343.31	5.45	-104.93
CC1(C(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2OC(F)(F)F)C(=O)[O-])CC1	REAL300017246713	0	38	-2.0	-101.61	343.21	5.25	-96.36
CC1(C(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2[N+](=O)[O-])C(=O)[O-])CC1	REAL300017246714	0	36	-2.0	-92.71	320.23	6.14	-86.57
CC1(C(NS(=O)(=O)C2=CC=C(C(=O)[O-])S2)C(=O)[O-])CC1	REAL300017246715	0	31	-2.0	-108.02	305.68	4.00	-104.02
CC1(C(NS(=O)(=O)C2=CC=CC(CC(=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246716	0	37	-2.0	-104.58	327.96	5.60	-98.98
CC1(C(NS(=O)(=O)C2=CC=C([N+](=O)[O-])C(C(=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246717	0	36	-2.0	-120.70	332.36	5.91	-114.79
CC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(C)=C1CC(=O)[O-]	REAL300017246718	0	46	-2.0	-101.80	367.69	7.62	-94.18
CC1(C(NS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2[N+](=O)[O-])C(=O)[O-])CC1	REAL300017246719	0	36	-2.0	-119.54	335.41	6.78	-112.76
CC(C)(C)C1=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C(C(=O)[O-])S1	REAL300017246720	0	43	-2.0	-121.32	360.64	6.69	-114.63
CC1=C(Cl)C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C(=O)[O-]	REAL300017246721	0	37	-2.0	-96.08	335.71	5.78	-90.30
CC1=C(F)C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C(=O)[O-]	REAL300017246722	0	37	-2.0	-95.33	327.01	5.40	-89.93
CC1(C(NS(=O)(=O)C2=CC3=CC=CC=C3C(C(=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246723	0	40	-2.0	-126.65	346.75	6.95	-119.70
CC1(C(NS(=O)(=O)C2=CC=CC(Cl)=C2C#N)C(=O)[O-])CC1	REAL300017246724	0	33	-1.0	-51.40	316.15	5.09	-46.31
CC1=CC=C(C#N)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246725	0	36	-1.0	-42.19	317.94	5.64	-36.55
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C(=O)N(C)C	REAL300017246726	0	46	-1.0	-58.53	381.79	3.83	-54.70
CC1CC2=CC(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)=CC(Cl)=C2O1	REAL300017246727	0	40	-1.0	-45.06	357.84	5.41	-39.65
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC=C1[N+](=O)[O-]	REAL300017246728	0	37	-1.0	-50.27	321.57	5.45	-44.82
CC1=CC=C(Br)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246729	0	35	-1.0	-44.59	320.35	5.78	-38.81
COC(=O)C1=COC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246730	0	35	-1.0	-46.83	323.91	3.04	-43.79
COC(=O)C1=COC(S(=O)(=O)[N-]C(C(=O)[O-])C2(C)CC2)=C1	REAL300017246730	1	34	-2.0	-125.09	320.90	2.87	-122.22
COC1=CC=CC=C1N1C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=N1	REAL300017246731	0	43	-1.0	-60.15	365.94	5.03	-55.12
CC1(C(NS(=O)(=O)C2=CN=C3C=CSC3=C2)C(=O)[O-])CC1	REAL300017246732	0	34	-1.0	-47.55	316.98	3.79	-43.76
CC(=O)N(C)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246733	0	42	-1.0	-66.14	346.91	4.54	-61.60
COC1=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)SC=C1	REAL300017246734	0	33	-1.0	-48.53	302.42	2.57	-45.96
CC(=O)NC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC=C1C	REAL300017246735	0	42	-1.0	-64.15	354.12	4.13	-60.02
CC1(C(NS(=O)(=O)CCCC(F)(F)F)C(=O)[O-])CC1	REAL300017246736	0	34	-1.0	-59.51	302.21	3.91	-55.60
CC1(C(NS(=O)(=O)CC2=NOC3=CC=CC=C32)C(=O)[O-])CC1	REAL300017246737	0	37	-1.0	-64.76	324.34	4.32	-60.44
CC1(C(NS(=O)(=O)C2=CC=CC3=C2NC(=O)CO3)C(=O)[O-])CC1	REAL300017246738	0	38	-1.0	-49.68	329.69	1.93	-47.75
CN1CCCC2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=C21	REAL300017246739	0	44	-1.0	-48.30	358.42	4.83	-43.47
CC1(C(NS(=O)(=O)C2=CC=C(C(F)(F)F)N=C2)C(=O)[O-])CC1	REAL300017246740	0	34	-1.0	-42.11	318.77	3.53	-38.58
CC1=CC=C(Cl)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246741	0	35	-1.0	-47.06	311.74	5.27	-41.79
COC1=CC=CC(OC)=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246742	0	40	-1.0	-52.86	333.50	4.95	-47.91
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CN=C1Cl	REAL300017246743	0	34	-1.0	-41.85	314.71	3.50	-38.35
CC1(C(NS(=O)(=O)C2=CC=C3NC(=O)C=CC3=C2)C(=O)[O-])CC1	REAL300017246744	0	38	-1.0	-55.89	328.76	3.32	-52.57
CC1(C(NS(=O)(=O)C2=CSC([N+](=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246745	0	31	-1.0	-49.11	298.81	4.05	-45.06
CC(C)(C)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)S1	REAL300017246746	0	41	-1.0	-45.02	357.06	5.94	-39.08
CC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1C#N	REAL300017246747	0	36	-1.0	-51.99	319.79	5.17	-46.82
COC1=CC(OC)=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246748	0	40	-1.0	-58.26	338.51	2.93	-55.33
CC1(C(NS(=O)(=O)C2=CC(C#N)=CC=C2Cl)C(=O)[O-])CC1	REAL300017246749	0	33	-1.0	-43.81	313.39	5.18	-38.63
CN1C=NC2=CC(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)=CC=C21	REAL300017246750	0	38	-1.0	-59.53	325.60	5.62	-53.91
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C2=NC=CC=C2C=C1	REAL300017246751	0	40	-1.0	-69.69	331.40	6.26	-63.43
CCC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1CC	REAL300017246752	0	44	-1.0	-56.44	354.42	6.84	-49.60
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246753	0	40	-1.0	-41.89	335.12	6.64	-35.25
CC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1Cl	REAL300017246754	0	35	-1.0	-46.90	314.53	5.51	-41.39
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C(C)O1	REAL300017246755	0	38	-1.0	-42.72	341.49	3.87	-38.85
CC1=C(C)SC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246756	0	35	-1.0	-45.01	316.28	4.65	-40.36
CC1=CC=CC(F)=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246757	0	35	-1.0	-62.18	298.04	5.29	-56.89
CC1(C(NS(=O)(=O)C2=CC(Cl)=CN=C2N)C(=O)[O-])CC1	REAL300017246758	0	33	-1.0	-40.96	304.90	2.22	-38.74
CCC1=NC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)S1	REAL300017246759	0	34	-1.0	-52.72	308.31	2.89	-49.83
CC1(C(NS(=O)(=O)C2=CC=CC=C2C2=CC=NO2)C(=O)[O-])CC1	REAL300017246760	0	38	-1.0	-52.92	330.10	5.93	-46.99
COC(=O)C1=NSC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246761	0	34	-1.0	-47.19	311.60	2.92	-44.27
COC(=O)C1=C(S(=O)(=O)[N-]C(C(=O)[O-])C2(C)CC2)SC=N1	REAL300017246762	0	33	-2.0	-127.39	321.14	1.88	-125.51
COC(=O)C1=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)SC=N1	REAL300017246762	1	34	-1.0	-44.10	315.70	2.36	-41.74
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC(C)=C1F	REAL300017246763	0	38	-1.0	-52.64	326.57	5.66	-46.98
CC1(C(NS(=O)(=O)C2=CC=C3CCNC(=O)C3=C2)C(=O)[O-])CC1	REAL300017246764	0	40	-1.0	-62.23	339.08	2.77	-59.46
CC1(C(NS(=O)(=O)N2CCC3(CC2)OCCO3)C(=O)[O-])CC1	REAL300017246765	0	43	-1.0	-44.94	348.90	2.40	-42.54
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CN1C	REAL300017246766	0	39	-1.0	-55.74	339.24	4.38	-51.36
CC1(C(NS(=O)(=O)C2=CN=CC(Cl)=C2)C(=O)[O-])CC1	REAL300017246767	0	31	-1.0	-50.59	289.19	2.95	-47.64
CC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1F	REAL300017246768	0	35	-1.0	-48.85	298.75	4.60	-44.25
CC(C)C(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246769	0	43	-1.0	-53.55	359.99	6.11	-47.44
CC1(C(NS(=O)(=O)CC2=CC(Cl)=CC=C2F)C(=O)[O-])CC1	REAL300017246770	0	35	-1.0	-45.39	329.67	5.52	-39.87
CC1(C(NS(=O)(=O)CC2=CC=C(F)C(Cl)=C2)C(=O)[O-])CC1	REAL300017246771	0	35	-1.0	-41.28	330.22	5.54	-35.74
CC1(C(NS(=O)(=O)C2=C(F)C=CC=C2Cl)C(=O)[O-])CC1	REAL300017246772	0	32	-1.0	-59.28	292.14	5.02	-54.26
CC1(C([N-]S(=O)(=O)C2=C(F)C=CC=C2Cl)C(=O)[O-])CC1	REAL300017246772	1	31	-2.0	-141.73	293.23	5.54	-136.19
CC1=CC(F)=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246773	0	35	-1.0	-52.85	307.36	5.05	-47.80
COC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CN=C1Cl	REAL300017246774	0	35	-1.0	-48.43	318.24	2.24	-46.19
CC1(C(NS(=O)(=O)CC2=CC(C#N)=CC=C2F)C(=O)[O-])CC1	REAL300017246775	0	36	-1.0	-45.14	332.20	5.37	-39.77
COC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=N1	REAL300017246776	0	37	-1.0	-53.01	328.16	3.08	-49.93
CC1(C(NS(=O)(=O)C2=C(Cl)C=CN=C2Cl)C(=O)[O-])CC1	REAL300017246777	0	31	-1.0	-45.87	300.09	3.61	-42.26
CC1(C([N-]S(=O)(=O)C2=C(Cl)C=CN=C2Cl)C(=O)[O-])CC1	REAL300017246777	1	30	-2.0	-129.23	292.70	4.13	-125.10
COCC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246778	0	39	-1.0	-56.26	332.46	4.00	-52.26
COC1=CC(C#N)=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246779	0	37	-1.0	-41.60	320.62	4.54	-37.06
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246780	0	38	-1.0	-53.34	351.04	5.47	-47.87
CC1(C(NS(=O)(=O)C2=CC3=C(C=C2Cl)NC(=O)O3)C(=O)[O-])CC1	REAL300017246781	0	35	-1.0	-40.67	315.98	1.97	-38.70
CCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=N1	REAL300017246782	0	38	-1.0	-52.95	326.46	1.87	-51.08
CC1(C(NS(=O)(=O)C2=CC=C(CS(C)(=O)=O)C=C2)C(=O)[O-])CC1	REAL300017246783	0	41	-1.0	-69.06	364.54	2.52	-66.54
CC(=O)NC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC=C1F	REAL300017246784	0	39	-1.0	-65.12	339.35	3.27	-61.85
CC(=O)N1CCCC2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=C21	REAL300017246785	0	46	-1.0	-75.52	371.14	5.90	-69.62
CC1(C(NS(=O)(=O)C2=CC=CC3=C2OCO3)C(=O)[O-])CC1	REAL300017246786	0	35	-1.0	-47.47	304.37	2.91	-44.56
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246787	0	38	-1.0	-40.61	336.45	6.27	-34.34
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246788	0	42	-1.0	-53.71	357.93	1.88	-51.83
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=C2CC1	REAL300017246789	0	49	-1.0	-52.55	397.23	6.26	-46.29
COC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C(F)(F)F	REAL300017246790	0	41	-1.0	-45.14	368.99	5.75	-39.39
CC(C)C1=CC=C(Cl)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246791	0	41	-1.0	-46.65	350.54	6.53	-40.12
CC1(C(NS(=O)(=O)C2=CSC3=CC=CC=C23)C(=O)[O-])CC1	REAL300017246792	0	35	-1.0	-45.96	319.11	5.74	-40.22
CC1(C(NS(=O)(=O)C2=CC(Cl)=CC=C2C(F)(F)F)C(=O)[O-])CC1	REAL300017246793	0	35	-1.0	-57.20	317.08	5.71	-51.49
COCCNC(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246794	0	46	-1.0	-60.88	391.01	2.51	-58.37
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246795	0	45	-1.0	-45.77	376.51	5.72	-40.05
CCOC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC=C1C	REAL300017246796	0	44	-1.0	-53.57	372.21	6.43	-47.14
CCOC(=O)CC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246797	0	44	-1.0	-61.91	378.33	6.68	-55.23
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1OC	REAL300017246798	0	43	-1.0	-56.71	375.63	4.18	-52.53
CCOC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C(F)C=C1C	REAL300017246799	0	44	-1.0	-45.08	371.01	6.05	-39.03
CC1(C(NS(=O)(=O)CCC2=CC=CC(Cl)=C2)C(=O)[O-])CC1	REAL300017246800	0	38	-1.0	-56.22	339.22	6.28	-49.94
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246801	0	41	-1.0	-46.32	355.14	5.54	-40.78
CC1(C(NS(=O)(=O)C2=CC=CC(C3=CC=CC=C3)=C2)C(=O)[O-])CC1	REAL300017246802	0	42	-1.0	-56.11	351.58	7.68	-48.43
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246803	0	46	-1.0	-57.23	398.69	2.12	-55.11
CC1(C(NS(=O)(=O)CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300017246804	0	35	-1.0	-57.12	317.59	5.55	-51.57
CCOC(=O)C(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CN1C	REAL300017246805	0	44	-1.0	-54.02	380.15	5.49	-48.53
CC1(C(NS(=O)(=O)C2=C(F)C=CC=C2OC(F)(F)F)C(=O)[O-])CC1	REAL300017246806	0	36	-1.0	-59.78	323.26	5.19	-54.59
CC1(C(NS(=O)(=O)C2=CC=C(C(F)F)C=C2)C(=O)[O-])CC1	REAL300017246807	0	35	-1.0	-54.20	311.53	5.20	-49.00
CC1=NC(Cl)=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246808	0	34	-1.0	-42.78	310.02	3.87	-38.91
CC1=NC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C(Br)N1C	REAL300017246809	0	35	-1.0	-53.05	325.60	3.75	-49.30
CC1=NC(S(=O)(=O)[N-]C(C(=O)[O-])C2(C)CC2)=C(Br)N1C	REAL300017246809	1	34	-2.0	-145.69	318.88	4.15	-141.54
CC1(C(NS(=O)(=O)C2=CN=CC([N+](=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246810	0	33	-1.0	-48.23	300.82	3.12	-45.11
COC(=O)C(C)(C)CS(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246811	0	40	-1.0	-54.64	326.13	4.20	-50.44
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246812	0	45	-1.0	-60.85	373.42	5.18	-55.67
COC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(F)=C1	REAL300017246813	0	38	-1.0	-45.84	336.15	5.02	-40.82
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246814	0	43	-1.0	-51.59	366.39	3.88	-47.71
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C(=O)OC(C)C	REAL300017246815	0	47	-1.0	-53.19	390.29	7.09	-46.10
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246816	0	44	-1.0	-58.86	381.05	3.48	-55.38
COC(=O)C1(CS(=O)(=O)NC(C(=O)[O-])C2(C)CC2)CCCC1	REAL300017246817	0	44	-1.0	-43.23	355.74	5.40	-37.83
COCC1=CC(Cl)=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246818	0	39	-1.0	-54.11	351.34	4.55	-49.56
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC=C1C(F)(F)F	REAL300017246819	0	38	-1.0	-51.35	331.79	5.78	-45.57
CC1(C(NS(=O)(=O)C2=CC=C(OC3=CC=C(Cl)C=C3)C=C2)C(=O)[O-])CC1	REAL300017246820	0	43	-1.0	-54.20	382.76	7.63	-46.57
COC(=O)CC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246821	0	41	-1.0	-62.34	356.43	5.75	-56.59
CC1(C(NS(=O)(=O)CC23CCC(CC2)C3)C(=O)[O-])CC1	REAL300017246822	0	42	-1.0	-43.57	332.50	5.67	-37.90
CC1(C(NS(=O)(=O)CCC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300017246823	0	38	-1.0	-59.78	340.83	6.25	-53.53
COC(=O)C1(CS(=O)(=O)NC(C(=O)[O-])C2(C)CC2)CCC1	REAL300017246824	0	41	-1.0	-63.02	346.82	4.61	-58.41
CC1(C(NS(=O)(=O)C2=CC=C(C(F)(F)F)S2)C(=O)[O-])CC1	REAL300017246825	0	32	-1.0	-41.36	317.54	4.50	-36.86
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246826	0	45	-1.0	-57.05	389.39	4.69	-52.36
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246827	0	48	-1.0	-56.00	409.10	5.56	-50.44
COC(=O)C1(CS(=O)(=O)NC(C(=O)[O-])C2(C)CC2)CCCCC1	REAL300017246828	0	47	-1.0	-62.73	370.61	5.77	-56.96
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246829	0	40	-1.0	-63.78	348.24	5.37	-58.41
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(C(=O)[O-])C2(C)CC2)=N1	REAL300017246830	0	33	-2.0	-142.78	308.02	3.11	-139.67
CN1C=C([N+](=O)[O-])C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=N1	REAL300017246830	1	34	-1.0	-53.14	313.50	3.21	-49.93
CC1(C(NS(=O)(=O)C2=CNC3=CC=CC=C23)C(=O)[O-])CC1	REAL300017246831	0	36	-1.0	-49.98	305.10	3.74	-46.24
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)NC(C(=O)[O-])C1(C)CC1)=C2	REAL300017246832	0	45	-1.0	-52.18	383.87	8.12	-44.06
CC1(C(NS(=O)(=O)CC2=CC=CC(Cl)=C2Br)C(=O)[O-])CC1	REAL300017246833	0	35	-1.0	-43.73	337.69	5.95	-37.78
CC1(C(NS(=O)(=O)CC2=CC=CC(F)=C2Br)C(=O)[O-])CC1	REAL300017246834	0	35	-1.0	-44.25	328.56	5.54	-38.71
COC1=CC=C(Br)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1F	REAL300017246835	0	36	-1.0	-63.35	324.76	4.46	-58.89
COC1=CC=C(Br)C(S(=O)(=O)[N-]C(C(=O)[O-])C2(C)CC2)=C1F	REAL300017246835	1	35	-2.0	-139.01	322.65	4.91	-134.10
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246836	0	42	-1.0	-58.33	353.98	6.63	-51.70
CC(C)(CCS(=O)(=O)NC(C(=O)[O-])C1(C)CC1)C1CC1	REAL300017246837	0	44	-1.0	-41.41	346.57	5.69	-35.72
CC1(C(NS(=O)(=O)C=CC2=CC=CC=C2Cl)C(=O)[O-])CC1	REAL300017246838	0	36	-1.0	-56.22	326.91	5.98	-50.24
CC1(C(NS(=O)(=O)CCCC2=CC=CC=C2)C(=O)[O-])CC1	REAL300017246839	0	41	-1.0	-59.25	343.98	6.55	-52.70
CC1(C(NS(=O)(=O)C2=CC(C(=O)[O-])=C(F)C(F)=C2F)C(=O)[O-])CC1	REAL300017246840	0	34	-2.0	-98.09	317.63	4.61	-93.48
CC1(C([N-]S(=O)(=O)C2=CC(C(=O)[O-])=C(F)C(F)=C2F)C(=O)[O-])CC1	REAL300017246840	1	33	-3.0	-182.50	325.57	4.82	-177.68
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C(C(N)=O)O1	REAL300017246841	0	36	-1.0	-44.84	323.68	-0.08	-44.92
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1OC	REAL300017246842	0	45	-2.0	-106.17	377.84	5.70	-100.47
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246843	0	38	-2.0	-105.82	328.26	4.71	-101.11
CC1(C(NS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2F)C(=O)[O-])CC1	REAL300017246844	0	34	-2.0	-127.90	305.04	4.48	-123.42
CCCC1=CC=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246845	0	41	-1.0	-44.50	336.77	6.85	-37.65
CC1(C(NS(=O)(=O)CC2=NOC3=C2CCCC3)C(=O)[O-])CC1	REAL300017246846	0	41	-1.0	-47.99	344.41	4.95	-43.04
CC1(C(NS(=O)(=O)C2=CSC=C2C(F)F)C(=O)[O-])CC1	REAL300017246847	0	32	-1.0	-47.49	295.28	4.65	-42.84
CC1(C(NS(=O)(=O)CCC2=CC=CC(F)=C2)C(=O)[O-])CC1	REAL300017246848	0	38	-1.0	-57.21	331.04	5.89	-51.32
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246849	0	48	-1.0	-49.17	401.26	7.14	-42.03
CC1(C(NS(=O)(=O)C2=CC=CC3=CC=NC=C32)C(=O)[O-])CC1	REAL300017246850	0	37	-1.0	-52.06	318.62	4.93	-47.13
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)=CC=C21	REAL300017246851	0	52	-1.0	-66.62	405.03	6.74	-59.88
COC(=O)C1=CN(C)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246852	0	39	-1.0	-50.73	345.47	4.46	-46.27
CC1(C(NS(=O)(=O)C2=CC=C3NC(=O)CC(C)(C)C3=C2)C(=O)[O-])CC1	REAL300017246853	0	46	-1.0	-56.46	375.05	4.41	-52.05
CC1(C(NS(=O)(=O)C2=CC=C3CCN(C(=O)C4CC4)C3=C2)C(=O)[O-])CC1	REAL300017246854	0	47	-1.0	-66.96	390.18	6.97	-59.99
CCC(=O)N1CCC2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=C21	REAL300017246855	0	46	-1.0	-78.22	380.31	6.25	-71.97
CC1(C(NS(=O)(=O)C2=CN(C3CCC3)N=C2)C(=O)[O-])CC1	REAL300017246856	0	39	-1.0	-49.28	334.89	3.99	-45.29
CC1(C(NS(=O)(=O)C2=CC=NN2C2CCC2)C(=O)[O-])CC1	REAL300017246857	0	39	-1.0	-45.31	330.54	4.11	-41.20
CC1(C(NS(=O)(=O)C2=CC=NN2CC2CCC2)C(=O)[O-])CC1	REAL300017246858	0	42	-1.0	-51.96	348.13	4.59	-47.37
CC1(C(NS(=O)(=O)C2=CC(C(=O)[O-])=CC(C(=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246859	0	36	-3.0	-197.58	341.86	5.44	-192.14
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246860	0	38	-2.0	-125.76	329.66	3.82	-121.94
CC1(C(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2[O-])C(=O)[O-])CC1	REAL300017246861	0	34	-3.0	-201.39	306.87	4.13	-197.26
CC1(C(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2O)C(=O)[O-])CC1	REAL300017246861	1	35	-2.0	-102.47	321.15	2.63	-99.84
CC1(C(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=N2)C(=O)[O-])CC1	REAL300017246862	0	33	-2.0	-99.25	305.35	3.40	-95.85
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(C(=O)[O-])=NN1	REAL300017246863	0	34	-2.0	-112.38	298.74	2.71	-109.67
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246864	0	37	-2.0	-101.80	331.52	5.67	-96.13
CC1(C(NS(=O)(=O)C2=C(Cl)OC(C(=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246865	0	31	-2.0	-101.67	299.67	3.40	-98.27
CC1(C(NS(=O)(=O)C2=CN=C(C3=CC=CC=C3)S2)C(=O)[O-])CC1	REAL300017246866	0	38	-1.0	-48.15	351.83	5.21	-42.94
CC1(C(NS(=O)(=O)C2=CC=C3NC(=O)COC3=C2)C(=O)[O-])CC1	REAL300017246867	0	38	-1.0	-55.04	330.22	1.55	-53.49
CC1(C([N-]S(=O)(=O)C2=C(Br)C=CO2)C(=O)[O-])CC1	REAL300017246868	0	28	-2.0	-125.24	282.69	2.80	-122.44
CC1(C(NS(=O)(=O)C2=C(Br)C=CO2)C(=O)[O-])CC1	REAL300017246868	1	29	-1.0	-44.08	284.70	3.03	-41.05
CC1(C(NS(=O)(=O)C2=CN=C3CCCCN23)C(=O)[O-])CC1	REAL300017246869	0	39	-1.0	-48.61	324.19	4.23	-44.38
COC1=C(F)C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1F	REAL300017246870	0	36	-1.0	-50.56	325.40	3.87	-46.69
COC1=CC(F)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1F	REAL300017246871	0	36	-1.0	-43.38	314.09	3.32	-40.06
CCCCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C(C)C	REAL300017246872	0	57	-1.0	-53.57	451.81	8.88	-44.69
COC1=CC(C(C)C)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C	REAL300017246873	0	48	-1.0	-44.65	384.78	6.44	-38.21
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246874	0	42	-1.0	-45.86	357.34	5.81	-40.05
CCOCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1C(C)C	REAL300017246875	0	55	-1.0	-58.47	444.94	6.79	-51.68
CC1=CSC(C)=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246876	0	35	-1.0	-54.37	300.90	4.88	-49.49
CC1CC2=CC=CC(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)=C2O1	REAL300017246877	0	40	-1.0	-51.14	335.07	5.06	-46.08
CC(C)(C)C1=NC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)S1	REAL300017246878	0	40	-1.0	-45.47	353.66	3.97	-41.50
CC1(C(NS(=O)(=O)C2=CC=C(C3(C#N)CC3)C=C2)C(=O)[O-])CC1	REAL300017246879	0	40	-1.0	-44.37	352.30	6.50	-37.87
COC1=C(F)C=CC(F)=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246880	0	36	-1.0	-57.54	317.40	4.92	-52.62
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-]C(C(=O)[O-])C1(C)CC1	REAL300017246880	1	35	-2.0	-138.69	310.15	5.17	-133.52
CC1=C(Br)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C(C)S1	REAL300017246881	0	35	-1.0	-56.02	319.03	5.58	-50.44
CC1=CC(Cl)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(Br)=C1	REAL300017246882	0	35	-1.0	-44.87	330.06	6.31	-38.56
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=C21	REAL300017246883	0	49	-1.0	-74.91	389.50	6.42	-68.49
CC1(C(NS(=O)(=O)C2=C(Cl)C=CC3=C2OCCO3)C(=O)[O-])CC1	REAL300017246884	0	38	-1.0	-59.77	329.58	4.84	-54.93
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=C21	REAL300017246885	0	46	-1.0	-65.65	376.78	5.88	-59.77
CC1(C(NS(=O)(=O)C2=CSC=C2Cl)C(=O)[O-])CC1	REAL300017246886	0	29	-1.0	-43.48	276.34	3.30	-40.18
CN1N=C(Br)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246887	0	32	-1.0	-43.86	305.93	2.48	-41.38
CC1(C(NS(=O)(=O)C2=CN=CC(C(F)(F)F)=C2)C(=O)[O-])CC1	REAL300017246888	0	34	-1.0	-49.73	311.31	3.41	-46.32
CC1=NN2C=CC=NC2=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246889	0	37	-1.0	-64.54	317.78	3.86	-60.68
CC1(C(NS(=O)(=O)N2C[C@@H]3CCC[C@@H]3C2)C(=O)[O-])CC1	REAL300017246890	0	41	-1.0	-54.56	322.07	4.27	-50.29
CC1(C(NS(=O)(=O)C2=CNC3=CC(Br)=CC=C32)C(=O)[O-])CC1	REAL300017246891	0	36	-1.0	-47.39	327.25	4.39	-43.00
CC1(C(NS(=O)(=O)C2=CC3=NON=C3C=C2)C(=O)[O-])CC1	REAL300017246892	0	33	-1.0	-51.35	292.10	3.04	-48.31
CC1(C(NS(=O)(=O)C2=CC3=CC=CC=C3S2)C(=O)[O-])CC1	REAL300017246893	0	35	-1.0	-49.03	323.83	5.74	-43.29
CC1(C(NS(=O)(=O)C2=CNC3=C(Br)C=CC=C23)C(=O)[O-])CC1	REAL300017246894	0	36	-1.0	-45.86	326.56	4.34	-41.52
CC1(C(NS(=O)(=O)C2=CN=C3NC=C(Cl)C=C23)C(=O)[O-])CC1	REAL300017246895	0	35	-1.0	-57.00	329.87	4.02	-52.98
CN1N=C(C2CC2)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246896	0	39	-1.0	-45.94	336.00	3.99	-41.95
CC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(C)=C1F	REAL300017246897	0	41	-1.0	-51.99	331.04	6.52	-45.47
COC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1OC	REAL300017246898	0	40	-1.0	-51.13	340.57	4.15	-46.98
CC1(C(NS(=O)(=O)C2=CC=C3OCCNC(=O)C3=C2)C(=O)[O-])CC1	REAL300017246899	0	41	-1.0	-65.73	345.66	1.48	-64.25
CC1(C(NS(=O)(=O)C2=CC=C(Br)C(C#N)=C2)C(=O)[O-])CC1	REAL300017246900	0	33	-1.0	-54.33	317.87	5.16	-49.17
CC1(C(NS(=O)(=O)C2=COC3=CC=CC=C23)C(=O)[O-])CC1	REAL300017246901	0	35	-1.0	-47.05	301.69	4.06	-42.99
COC1=CC=C(F)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1OC	REAL300017246902	0	40	-1.0	-60.50	335.36	4.55	-55.95
COC(=O)C1=C(Br)OC(S(=O)(=O)[N-]C(C(=O)[O-])C2(C)CC2)=C1	REAL300017246903	0	34	-2.0	-121.65	328.47	4.09	-117.56
COC(=O)C1=C(Br)OC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246903	1	35	-1.0	-45.43	343.63	3.68	-41.75
CN1C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(C2CCCC2)=N1	REAL300017246904	0	45	-1.0	-48.68	372.13	5.22	-43.46
CC1(C(NS(=O)(=O)C2=C(C#N)SC3=CC=CC=C32)C(=O)[O-])CC1	REAL300017246905	0	36	-1.0	-56.41	326.38	6.13	-50.28
CC1(C(NS(=O)(=O)C2=CC=C(OC(F)(F)F)C(C(=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246906	0	38	-2.0	-98.73	349.59	5.38	-93.35
CN1C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(C2CC2)=N1	REAL300017246907	0	39	-1.0	-48.70	340.32	4.23	-44.47
CC1(C(NC(=O)CC2=C(Cl)C=CC=C2Cl)C(=O)[O-])CC1	REAL300017246908	0	34	-1.0	-55.44	310.41	8.32	-47.12
CC1(C(NS(=O)(=O)C2=CC=C(OC(F)F)C=C2)C(=O)[O-])CC1	REAL300017246909	0	36	-1.0	-57.91	318.74	3.90	-54.01
CC1(C(NS(=O)(=O)C2=CNC3=CC=C(Br)C=C32)C(=O)[O-])CC1	REAL300017246910	0	36	-1.0	-56.27	333.70	4.88	-51.39
CC1(C(NS(=O)(=O)C2=C(F)C=CC3=C2OCO3)C(=O)[O-])CC1	REAL300017246911	0	35	-1.0	-50.16	313.89	3.49	-46.67
CC1(C([N-]S(=O)(=O)C2=C(F)C=CC3=C2OCO3)C(=O)[O-])CC1	REAL300017246911	1	34	-2.0	-137.04	310.37	3.34	-133.70
CN1N=NC2=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=CC=C21	REAL300017246912	0	37	-1.0	-60.04	322.64	2.86	-57.18
CC1(C(NS(=O)(=O)C2=CC(Cl)=CC(Cl)=C2[O-])C(=O)[O-])CC1	REAL300017246913	0	32	-2.0	-109.99	311.21	3.95	-106.04
CC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1Br	REAL300017246914	0	38	-1.0	-41.62	337.59	6.35	-35.27
CC1(C(NS(=O)(=O)N2CCCC(C)(C)C2)C(=O)[O-])CC1	REAL300017246915	0	43	-1.0	-55.37	334.58	4.42	-50.95
CC1(C(NS(=O)(=O)C2=CC3=CC(F)=CC(Cl)=C3OC2)C(=O)[O-])CC1	REAL300017246916	0	38	-1.0	-42.45	348.19	5.53	-36.92
CC1(C(NS(=O)(=O)C2=C3C=COC3=C(F)C=C2)C(=O)[O-])CC1	REAL300017246917	0	35	-1.0	-45.02	314.42	4.51	-40.51
CN1C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(C2CCC2)=N1	REAL300017246918	0	42	-1.0	-48.47	355.42	4.72	-43.75
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246919	0	50	-1.0	-59.62	384.73	7.83	-51.79
CC1(C(NS(=O)(=O)C2=CC=CC(C(F)(F)C(F)(F)F)=C2)C(=O)[O-])CC1	REAL300017246920	0	38	-1.0	-52.00	348.53	6.14	-45.86
CC1(C(NS(=O)(=O)C2=C(Cl)SC=C2)C(=O)[O-])CC1	REAL300017246921	0	29	-1.0	-42.56	276.71	3.40	-39.16
CC1(C(NS(=O)(=O)C2=CN(CC3CCC3)N=C2)C(=O)[O-])CC1	REAL300017246922	0	42	-1.0	-52.85	352.11	4.93	-47.92
CC1(C(NS(=O)(=O)C2=C(C3CC3)C=CS2)C(=O)[O-])CC1	REAL300017246923	0	36	-1.0	-45.62	320.89	5.55	-40.07
CC1(C(NS(=O)(=O)C2=CC(Cl)=CC=C2OCC2CC2)C(=O)[O-])CC1	REAL300017246924	0	43	-1.0	-41.81	361.60	7.10	-34.71
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246925	0	45	-1.0	-64.47	369.31	2.72	-61.75
COC1=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C2=NC=CC=C2C=C1	REAL300017246926	0	41	-1.0	-74.68	343.07	5.71	-68.97
CCCC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246927	0	41	-1.0	-56.28	343.87	6.53	-49.75
COC(=O)C1=NN(C)C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246928	0	38	-1.0	-47.11	339.33	2.67	-44.44
CC1(C(NS(=O)(=O)C2=CC(F)=CC=C2C#N)C(=O)[O-])CC1	REAL300017246929	0	33	-1.0	-47.37	307.19	4.72	-42.65
CN1N=C2CCCC2=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246930	0	39	-1.0	-47.39	329.78	3.79	-43.60
CC1(C(NS(=O)(=O)C2=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246931	0	36	-1.0	-38.39	340.50	5.63	-32.76
COC(=O)C1=CC2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)C=C2C=C1	REAL300017246932	0	44	-1.0	-55.86	380.18	7.22	-48.64
CC(C)(C)N1N=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246933	0	41	-1.0	-49.74	320.85	3.91	-45.83
CC(C)(C)N1C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=N1	REAL300017246934	0	41	-1.0	-53.30	342.62	4.00	-49.30
CC1(C(NS(=O)(=O)C2=CNN=C2C2CCC2)C(=O)[O-])CC1	REAL300017246935	0	39	-1.0	-46.74	332.45	3.40	-43.34
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CN=C1C(F)(F)F	REAL300017246936	0	37	-1.0	-48.54	328.32	4.08	-44.46
CC1(C(NS(=O)(=O)C2=CC(F)=CC(C(F)(F)F)=C2)C(=O)[O-])CC1	REAL300017246937	0	35	-1.0	-50.66	322.86	5.35	-45.31
CC1(C(NS(=O)(=O)C2=CC=C(CF)C=C2)C(=O)[O-])CC1	REAL300017246938	0	35	-1.0	-56.29	305.37	5.09	-51.20
CC1(C(NS(=O)(=O)C2=C(C(F)(F)F)SC=C2)C(=O)[O-])CC1	REAL300017246939	0	32	-1.0	-44.65	303.42	4.84	-39.81
CC1(C(NS(=O)(=O)C2=CSC(C(F)(F)F)=C2)C(=O)[O-])CC1	REAL300017246940	0	32	-1.0	-53.74	309.37	4.38	-49.36
CC1(C(NS(=O)(=O)N2CCC(F)(F)CC2)C(=O)[O-])CC1	REAL300017246941	0	37	-1.0	-41.56	308.77	3.51	-38.05
CC1(C(NS(=O)(=O)C2=CC=C(C(F)(F)F)C(Cl)=C2)C(=O)[O-])CC1	REAL300017246942	0	35	-1.0	-48.49	329.26	5.69	-42.80
CC1(C(NS(=O)(=O)C2=CC=CC=C2C(F)F)C(=O)[O-])CC1	REAL300017246943	0	35	-1.0	-49.00	299.53	5.73	-43.27
CCCC(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246944	0	43	-1.0	-60.46	364.05	6.35	-54.11
CC1(C(NS(=O)(=O)C2=CC3=CC=CC=C3CCC2)C(=O)[O-])CC1	REAL300017246945	0	43	-1.0	-58.38	349.40	7.45	-50.93
CC1(C(NS(=O)(=O)C2=CC=C3C(=C2)C(=O)OC3(C)C)C(=O)[O-])CC1	REAL300017246946	0	42	-1.0	-66.95	359.73	6.00	-60.95
CC1(C(NS(=O)(=O)C2=CC3=CC(Cl)=CC=C3OC2)C(=O)[O-])CC1	REAL300017246947	0	38	-1.0	-44.29	342.37	5.43	-38.86
CC1(C(NS(=O)(=O)N2CC3=CC=CC=C3C2)C(=O)[O-])CC1	REAL300017246948	0	38	-1.0	-54.09	318.57	4.68	-49.41
CC1(C(NS(=O)(=O)C2=CC(C#N)=CC=C2OC(F)F)C(=O)[O-])CC1	REAL300017246949	0	37	-1.0	-44.35	339.23	4.85	-39.50
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246950	0	42	-1.0	-53.24	375.74	5.10	-48.14
CC1(C(NS(=O)(=O)C2=CC=C(N3C(=O)CCC3=O)N=C2)C(=O)[O-])CC1	REAL300017246951	0	41	-1.0	-56.94	358.23	4.25	-52.69
CC1(C(NS(=O)(=O)C2=CSC=C2C(F)(F)F)C(=O)[O-])CC1	REAL300017246952	0	32	-1.0	-45.84	301.12	4.75	-41.09
CC1(C(NS(=O)(=O)C2=CC=CC(C3CC3)=C2)C(=O)[O-])CC1	REAL300017246953	0	39	-1.0	-55.25	326.61	6.37	-48.88
COC1=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=CS1	REAL300017246954	0	33	-1.0	-44.59	299.79	2.88	-41.71
CC1(C(NS(=O)(=O)C2=CC(F)=CC=C2C(F)(F)F)C(=O)[O-])CC1	REAL300017246955	0	35	-1.0	-57.20	306.74	5.26	-51.94
COC(=O)C1=C(C)SC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246956	0	38	-1.0	-43.04	349.03	4.62	-38.42
CC1(C(NS(=O)(=O)C2=CC=C(C3CC3)C=C2F)C(=O)[O-])CC1	REAL300017246957	0	39	-1.0	-49.01	327.74	6.07	-42.94
CC1(C(NS(=O)(=O)C2=CC=NN2C2CCCC2)C(=O)[O-])CC1	REAL300017246958	0	42	-1.0	-46.10	349.78	4.90	-41.20
CCC(C)N1N=CC=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246959	0	41	-1.0	-51.83	339.60	3.90	-47.93
CNC(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C=C1	REAL300017246960	0	41	-1.0	-60.63	350.75	1.85	-58.78
CC1(C(NS(=O)(=O)C2=CC(S(C)(=O)=O)=CS2)C(=O)[O-])CC1	REAL300017246961	0	35	-1.0	-53.39	338.01	0.79	-52.60
CN(C1CCCCCC1)S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246962	0	46	-1.0	-56.52	342.91	5.08	-51.44
COC1=CC(F)=C(F)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246963	0	36	-1.0	-39.28	309.89	4.48	-34.80
CN1C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(C2CCOCC2)=N1	REAL300017246964	0	46	-1.0	-47.67	381.78	3.46	-44.21
CC(F)(F)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246965	0	38	-1.0	-54.12	332.69	5.85	-48.27
CC1(C(NS(=O)(=O)C2=CC=CC(OC(F)F)=C2)C(=O)[O-])CC1	REAL300017246966	0	36	-1.0	-55.44	318.84	3.90	-51.54
CC1(C(NS(=O)(=O)N2CCC(C3=CC=CC=C3)CC2)C(=O)[O-])CC1	REAL300017246967	0	47	-1.0	-55.79	379.80	6.86	-48.93
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)S1	REAL300017246968	0	33	-1.0	-43.42	307.88	2.74	-40.68
CC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C2=NC=CC=C12	REAL300017246969	0	43	-1.0	-63.21	344.20	6.36	-56.85
CC1(C(NS(=O)(=O)N2CCC(C(F)(F)F)CC2)C(=O)[O-])CC1	REAL300017246970	0	40	-1.0	-55.34	339.81	4.32	-51.02
CC1(C(NS(=O)(=O)C2=CN(CCF)N=C2)C(=O)[O-])CC1	REAL300017246971	0	35	-1.0	-52.61	310.80	2.99	-49.62
CCOCC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1	REAL300017246972	0	42	-1.0	-56.69	354.25	4.95	-51.74
CC1(C(NS(=O)(=O)C2=CC=C(F)C(C(=O)[O-])=C2F)C(=O)[O-])CC1	REAL300017246973	0	34	-2.0	-128.77	309.69	4.53	-124.24
CC1(C(NS(=O)(=O)C2=CC(F)=C(F)C(C(=O)[O-])=C2)C(=O)[O-])CC1	REAL300017246974	0	34	-2.0	-95.24	316.66	4.92	-90.32
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246975	0	42	-1.0	-45.64	357.75	5.27	-40.37
CC1(C(NS(=O)(=O)C2=CN(C3CCCCC3)N=C2)C(=O)[O-])CC1	REAL300017246976	0	45	-1.0	-56.13	366.73	5.28	-50.85
CC1(C(NS(=O)(=O)C2=CC=C(OC3=CC=CC=C3)C=C2)C(=O)[O-])CC1	REAL300017246977	0	43	-1.0	-53.84	366.06	7.11	-46.73
CC1(C(NS(=O)(=O)C2=CC=CC=C2CF)C(=O)[O-])CC1	REAL300017246978	0	35	-1.0	-46.74	301.00	5.18	-41.56
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=CC(C)=C1Br	REAL300017246979	0	38	-1.0	-52.36	335.09	6.01	-46.35
CCN1N=CC(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)=C1Cl	REAL300017246980	0	35	-1.0	-44.08	322.07	3.32	-40.76
CC1(C(NS(=O)(=O)C=CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300017246981	0	36	-1.0	-55.51	328.78	6.02	-49.49
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)NC(C(=O)[O-])C1(C)CC1)=C2	REAL300017246982	0	38	-1.0	-44.19	370.09	5.53	-38.66
CC1(C([N-]S(=O)(=O)C2=C(F)C=C(Br)C=C2F)C(=O)[O-])CC1	REAL300017246983	0	31	-2.0	-126.28	310.73	5.03	-121.25
CC1(C(NS(=O)(=O)C2=CC=C(C(F)(F)F)N=C2F)C(=O)[O-])CC1	REAL300017246984	0	34	-1.0	-48.10	314.05	3.12	-44.98
CC1(C([N-]S(=O)(=O)C2=CC=C(C(F)(F)F)N=C2F)C(=O)[O-])CC1	REAL300017246984	1	33	-2.0	-123.32	321.94	3.40	-119.92
CC1(C(NS(=O)(=O)C2=C(F)C=CC3=CN=C(Cl)C=C32)C(=O)[O-])CC1	REAL300017246985	0	37	-1.0	-63.56	337.19	5.54	-58.02
CC1(C(NS(=O)(=O)C2=CC=CC3=CN=C(Cl)C=C32)C(=O)[O-])CC1	REAL300017246986	0	37	-1.0	-51.99	335.62	5.38	-46.61
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C2=CC=CC=C12	REAL300017246987	0	41	-1.0	-49.44	341.33	7.27	-42.17
COC1=CC=C(Br)C(F)=C1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246988	0	36	-1.0	-63.53	327.73	5.24	-58.29
COC1=CC=C(Br)C(F)=C1S(=O)(=O)[N-]C(C(=O)[O-])C1(C)CC1	REAL300017246988	1	35	-2.0	-133.90	332.76	5.14	-128.76
CC1(C(NS(=O)(=O)C2=CC=C(OCCF)C=C2)C(=O)[O-])CC1	REAL300017246989	0	39	-1.0	-56.96	337.46	4.70	-52.26
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)NC(C(=O)[O-])C3(C)CC3)=CC=C21	REAL300017246990	0	46	-1.0	-54.41	381.49	5.76	-48.65
CC1(C(NS(=O)(=O)C2=CC=C(F)C(Cl)=C2F)C(=O)[O-])CC1	REAL300017246991	0	32	-1.0	-45.12	300.54	4.52	-40.60
CC1(C([N-]S(=O)(=O)C2=CC=C(F)C(Cl)=C2F)C(=O)[O-])CC1	REAL300017246991	1	31	-2.0	-125.26	297.38	5.30	-119.96
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)O1	REAL300017246992	0	38	-1.0	-59.40	347.67	0.60	-58.80
CN1C=C(S(=O)(=O)NC(C(=O)[O-])C2(C)CC2)C(C2=CC=CC=C2)=N1	REAL300017246993	0	42	-1.0	-50.50	353.22	5.51	-44.99
CC1(C(NS(=O)(=O)C2=CC=C(NC(=O)C(F)(F)F)C=N2)C(=O)[O-])CC1	REAL300017246994	0	38	-1.0	-47.34	355.11	1.85	-45.49
CC1(C(NS(=O)(=O)C=CC2=CC=C(F)C=C2)C(=O)[O-])CC1	REAL300017246995	0	36	-1.0	-44.49	322.28	5.55	-38.94
CC1(C(NS(=O)(=O)C=CC2=CC=CC(Br)=C2)C(=O)[O-])CC1	REAL300017246996	0	36	-1.0	-54.22	331.79	6.11	-48.11
CC1(C(NS(=O)(=O)C=CC2=CC=C(Br)C=C2)C(=O)[O-])CC1	REAL300017246997	0	36	-1.0	-44.13	337.16	6.11	-38.02
CC1(C(NS(=O)(=O)C2=CC=C(C3CC3)S2)C(=O)[O-])CC1	REAL300017246998	0	36	-1.0	-46.41	328.81	5.61	-40.80
COC(=O)C1CCCCN1S(=O)(=O)NC(C(=O)[O-])C1(C)CC1	REAL300017246999	0	43	-1.0	-51.16	349.90	4.97	-46.19
CC1(C(NS(=O)(=O)C2=CC=C3C(=C2)C(C)(C)CCC3(C)C)C(=O)[O-])CC1	REAL300017247000	0	54	-1.0	-56.95	406.96	8.43	-48.52
CC1=CC=C(CS(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1F	REAL300017247995	0	35	-1.0	-52.52	310.64	1.09	-51.43
CC1=C(Br)C=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1[N+](=O)[O-]	REAL300017247996	0	34	-1.0	-43.65	322.41	1.35	-42.30
COC(=O)C1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC(F)=C1F	REAL300017247997	0	35	-1.0	-44.82	325.92	0.40	-44.42
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2)C(=O)[O-]	REAL300017247998	0	41	-1.0	-51.48	345.68	1.17	-50.31
C[C@@H](O)[C@@H](NS(=O)(=O)N1CCC2(CCCCC2)CC1)C(=O)[O-]	REAL300017247999	0	47	-1.0	-56.95	340.93	1.55	-55.40
CC1=NC2=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=CC=C2C=C1	REAL300017248000	0	37	-1.0	-49.99	323.64	1.10	-48.89
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC(C(F)F)=C1)C(=O)[O-]	REAL300017248291	0	32	-1.0	-53.18	294.50	0.59	-52.59
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017248292	0	32	-1.0	-45.00	316.13	1.19	-43.81
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C(=O)[O-]	REAL300017248293	0	32	-1.0	-46.07	306.80	0.87	-45.20
CC1=CC(Br)=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248294	0	32	-1.0	-47.03	303.04	0.94	-46.09
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248295	0	40	-1.0	-53.91	332.43	-2.18	-56.09
CSC1=CC=CC=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248296	0	33	-1.0	-54.54	298.59	0.90	-53.64
CC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1Br	REAL300017248297	0	36	-1.0	-59.85	339.73	-0.66	-60.51
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C)C(=O)[O-]	REAL300017248298	0	40	-1.0	-59.27	333.12	-0.73	-60.00
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C(=O)[O-]	REAL300017248299	0	41	-1.0	-53.30	353.69	-0.22	-53.52
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1)C(=O)[O-]	REAL300017248300	0	35	-1.0	-49.16	341.82	-2.13	-51.29
COC1=C(F)C=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1[N+](=O)[O-]	REAL300017248301	0	35	-1.0	-43.80	324.83	0.58	-43.22
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1[N+](=O)[O-]	REAL300017248302	0	39	-1.0	-53.94	355.33	-0.42	-54.36
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017248303	0	40	-1.0	-60.08	360.23	1.58	-58.50
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C(OC)=C1	REAL300017248304	0	39	-1.0	-58.56	347.44	0.83	-57.73
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248305	0	32	-1.0	-47.58	305.05	1.25	-46.33
CC1=CC(C)=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1[N+](=O)[O-]	REAL300017248306	0	37	-1.0	-65.39	320.78	1.65	-63.74
C[C@@H](O)[C@@H](NS(=O)(=O)CC1=CC=CC2=CC=CN=C21)C(=O)[O-]	REAL300017248307	0	37	-1.0	-61.39	324.88	1.01	-60.38
CCS(=O)(=O)CCOC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1	REAL300017248308	0	45	-1.0	-59.54	396.72	-1.67	-61.21
C[C@@H](O)[C@@H](NS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)[O-]	REAL300017248309	0	35	-1.0	-58.58	304.14	-3.89	-62.47
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C)C(=O)[O-]	REAL300017248310	0	39	-1.0	-52.59	341.59	0.66	-51.93
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)C(=O)[O-]	REAL300017248311	0	34	-1.0	-51.69	309.66	-0.07	-51.76
COC1=CC(F)=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C(F)=C1	REAL300017248312	0	33	-1.0	-51.88	296.80	-0.80	-52.68
COC1=CC(F)=C(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H](C)O)C(F)=C1	REAL300017248312	1	32	-2.0	-142.04	297.01	-0.39	-142.43
CCOC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C(C)=C1	REAL300017248313	0	39	-1.0	-49.27	327.50	0.84	-48.43
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248314	0	37	-1.0	-55.99	336.94	-4.17	-60.16
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248315	0	38	-1.0	-53.75	334.26	1.46	-52.29
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC=C1OC(F)F)C(=O)[O-]	REAL300017248316	0	33	-1.0	-43.39	300.15	-0.07	-43.46
CSC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1	REAL300017248317	0	33	-1.0	-48.51	300.47	0.68	-47.83
CCCOC(=O)C1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1	REAL300017248318	0	41	-1.0	-47.27	358.39	2.04	-45.23
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC2=C(C=C1Br)OCCO2)C(=O)[O-]	REAL300017248319	0	35	-1.0	-50.32	323.47	-0.30	-50.62
CCC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1	REAL300017248320	0	39	-1.0	-62.39	342.40	-0.59	-62.98
C[C@@H](O)[C@@H](NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017248321	0	35	-1.0	-55.27	323.72	1.46	-53.81
CCN(CC1=CC=CC=C1)S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248322	0	40	-1.0	-52.35	329.28	1.45	-50.90
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017248323	0	28	-1.0	-44.60	287.69	-1.06	-45.66
C[C@@H](O)[C@@H]([N-]S(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017248323	1	27	-2.0	-125.42	284.18	-0.81	-126.23
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC2=C1OCCO2)C(=O)[O-]	REAL300017248324	0	35	-1.0	-53.13	305.71	-0.56	-53.69
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC2=NC=CC=C21)C(=O)[O-]	REAL300017248325	0	34	-1.0	-50.43	297.63	0.18	-50.25
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1)C(=O)[O-]	REAL300017248326	0	41	-1.0	-60.74	359.38	2.29	-58.45
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(Br)=CC=C1F)C(=O)[O-]	REAL300017248327	0	29	-1.0	-57.69	292.97	0.40	-57.29
CC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1C(F)(F)F	REAL300017248328	0	35	-1.0	-47.56	315.76	1.27	-46.29
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300017248329	0	35	-1.0	-48.95	334.43	0.50	-48.45
CC1=NN(C)C2=NC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C12	REAL300017248330	0	37	-1.0	-47.53	327.70	-0.54	-48.07
C[C@@H](O)[C@@H](NS(=O)(=O)CC1=CC=C(Br)C=C1F)C(=O)[O-]	REAL300017248331	0	32	-1.0	-58.24	314.67	1.63	-56.61
CC1=NOC2=NC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C12	REAL300017248332	0	33	-1.0	-48.72	300.12	-3.39	-52.11
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(CCCCl)C=C1)C(=O)[O-]	REAL300017248333	0	38	-1.0	-60.26	345.97	3.12	-57.14
COCC1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248334	0	36	-1.0	-59.70	320.87	-0.57	-60.27
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017248335	0	31	-1.0	-50.70	307.23	1.21	-49.49
COC(=O)C1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C(C(=O)OC)S1	REAL300017248336	0	38	-1.0	-55.13	356.72	0.93	-54.20
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248337	0	35	-1.0	-54.91	311.78	1.29	-53.62
C[C@@H](O)[C@@H](NS(=O)(=O)CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017248338	0	32	-1.0	-52.79	298.47	0.92	-51.87
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1)C(=O)[O-]	REAL300017248339	0	41	-1.0	-75.12	362.31	-1.77	-76.89
C[C@@H](O)[C@@H](NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL300017248340	0	36	-1.0	-52.36	330.98	0.26	-52.10
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(Br)=CC=C1Cl)C(=O)[O-]	REAL300017248341	0	29	-1.0	-48.06	295.88	0.92	-47.14
COC1=CC(OC)=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1Br	REAL300017248342	0	37	-1.0	-53.46	340.66	-0.42	-53.88
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C)C(=O)[O-]	REAL300017248343	0	37	-1.0	-53.80	335.48	-2.90	-56.70
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248344	0	34	-2.0	-101.22	309.77	1.21	-100.01
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017248345	0	31	-2.0	-94.62	306.04	0.78	-93.84
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017248346	0	38	-2.0	-91.97	345.18	-1.20	-93.17
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248347	0	39	-2.0	-108.24	351.35	2.03	-106.21
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248348	0	38	-2.0	-99.56	338.14	0.86	-98.70
COC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1CC(=O)[O-]	REAL300017248349	0	38	-2.0	-106.22	344.67	0.41	-105.81
CC1=CC(C)=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1C(=O)[O-]	REAL300017248350	0	37	-2.0	-124.79	321.12	1.59	-123.20
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248351	0	35	-2.0	-124.86	314.26	-1.01	-125.87
COC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC(C(=O)[O-])=C1OC	REAL300017248352	0	39	-2.0	-98.27	347.07	0.03	-98.24
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1)C(=O)[O-]	REAL300017248353	0	42	-2.0	-98.87	369.72	1.90	-96.97
CCOC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1C(=O)[O-]	REAL300017248354	0	38	-2.0	-116.63	337.85	1.19	-115.44
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017248355	0	28	-2.0	-97.60	300.71	0.19	-97.41
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CSC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017248356	0	28	-2.0	-96.02	280.69	-0.73	-96.75
CC1=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C(C(=O)[O-])O1	REAL300017248357	0	31	-2.0	-103.35	295.69	-0.54	-103.89
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017248358	0	37	-2.0	-102.97	330.94	-0.01	-102.98
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017248359	0	41	-2.0	-94.88	368.50	1.47	-93.41
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017248360	0	35	-2.0	-94.54	335.83	1.03	-93.51
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017248361	0	41	-2.0	-94.88	379.36	2.04	-92.84
CC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC=C1OCC(=O)[O-]	REAL300017248362	0	38	-2.0	-94.58	339.90	1.21	-93.37
CC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC=C1OCCCC(=O)[O-]	REAL300017248363	0	44	-2.0	-95.81	382.33	2.14	-93.67
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017248364	0	31	-2.0	-90.50	317.50	1.14	-89.36
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C(=O)[O-]	REAL300017248365	0	31	-2.0	-97.29	319.19	1.39	-95.90
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017248366	0	28	-2.0	-91.59	297.89	0.12	-91.47
CC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C(C)=C1C(=O)[O-]	REAL300017248367	0	37	-2.0	-105.91	323.03	2.21	-103.70
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248368	0	34	-2.0	-95.48	305.61	1.26	-94.22
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017248369	0	31	-2.0	-113.66	314.21	1.43	-112.23
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017248370	0	31	-2.0	-100.68	295.18	0.28	-100.40
CC1=C(C(=O)[O-])C=C(Br)C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248371	0	34	-2.0	-97.64	320.57	2.10	-95.54
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017248372	0	31	-2.0	-90.34	303.00	0.86	-89.48
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017248373	0	31	-2.0	-95.48	293.23	0.25	-95.23
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248374	0	34	-2.0	-102.42	318.50	1.59	-100.83
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017248375	0	31	-2.0	-98.29	313.60	1.36	-96.93
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017248376	0	31	-2.0	-89.92	308.18	0.75	-89.17
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1F	REAL300017248377	0	34	-2.0	-104.17	316.85	1.06	-103.11
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1Br	REAL300017248378	0	34	-2.0	-104.92	325.60	1.67	-103.25
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC=C1F	REAL300017248379	0	38	-1.0	-58.89	346.93	1.31	-57.58
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C(=O)[O-]	REAL300017248380	0	37	-1.0	-52.51	326.81	0.48	-52.03
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017248381	0	29	-1.0	-57.20	282.09	0.85	-56.35
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248382	0	48	-1.0	-60.95	393.19	2.85	-58.10
C[C@@H](O)[C@@H](NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017248383	0	32	-1.0	-60.75	315.11	1.89	-58.86
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C#N)C=C1Cl)C(=O)[O-]	REAL300017248384	0	30	-1.0	-46.63	295.37	0.69	-45.94
CC(=O)NC1=CC(F)=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1Cl	REAL300017248385	0	36	-1.0	-51.06	337.89	-0.73	-51.79
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017248386	0	37	-1.0	-49.17	317.23	0.25	-48.92
COC1=CC(Cl)=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1Cl	REAL300017248387	0	33	-1.0	-56.50	321.09	0.66	-55.84
CCC1=CC=CC(CC)=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248388	0	41	-1.0	-49.05	316.36	2.90	-46.15
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248389	0	41	-1.0	-64.91	350.60	-1.40	-66.31
COC(=O)C1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CS1	REAL300017248390	0	32	-1.0	-63.88	312.01	-0.06	-63.94
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248391	0	38	-1.0	-55.29	345.49	2.31	-52.98
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300017248392	0	40	-1.0	-57.81	371.17	3.08	-54.73
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300017248393	0	35	-1.0	-61.59	324.69	0.67	-60.92
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300017248394	0	35	-1.0	-48.27	343.67	0.87	-47.40
COC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1C	REAL300017248395	0	38	-1.0	-50.71	327.33	1.14	-49.57
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017248396	0	31	-1.0	-46.37	309.84	0.95	-45.42
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248397	0	33	-1.0	-53.41	320.97	0.43	-52.98
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248398	0	41	-1.0	-50.77	337.18	0.31	-50.46
CCOC(=O)N1CCC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)CC1	REAL300017248399	0	43	-1.0	-37.99	353.09	-0.43	-38.42
CC1=NC(C2=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C2)=CO1	REAL300017248400	0	38	-1.0	-59.72	340.82	-0.67	-60.39
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017248401	0	28	-1.0	-50.93	291.66	-0.65	-51.58
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C2OCOC2=C1)C(=O)[O-]	REAL300017248402	0	32	-1.0	-48.06	287.40	-1.59	-49.65
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C2OCCCC2=C1)C(=O)[O-]	REAL300017248403	0	37	-1.0	-59.19	319.48	0.33	-58.86
COC1=CC=C(Cl)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248404	0	33	-1.0	-52.25	305.11	-0.32	-52.57
COC(=O)C1=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C2=CC=CC=C2S1	REAL300017248405	0	38	-1.0	-63.28	345.18	2.68	-60.60
COC(=O)CC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1	REAL300017248406	0	38	-1.0	-55.83	338.32	1.19	-54.64
CC1=CC=C(N2C=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=N2)C=C1	REAL300017248407	0	39	-1.0	-56.43	347.14	2.08	-54.35
C[C@@H](O)[C@@H](NS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017248408	0	47	-1.0	-54.99	400.22	1.79	-53.20
C[C@@H](O)[C@@H](NS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017248409	0	47	-1.0	-57.10	401.51	1.88	-55.22
C[C@@H](O)[C@@H](NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017248410	0	44	-1.0	-62.25	389.42	1.06	-61.19
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)S1	REAL300017248411	0	31	-1.0	-45.95	300.33	0.06	-45.89
CC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C21	REAL300017248412	0	40	-1.0	-70.10	340.55	0.80	-69.30
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017248413	0	29	-1.0	-48.29	293.82	0.98	-47.31
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1)C(=O)[O-]	REAL300017248414	0	29	-1.0	-46.90	297.46	0.81	-46.09
COC1=CC(C)=CC(C)=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248415	0	39	-1.0	-63.14	326.25	2.06	-61.08
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1F	REAL300017248416	0	35	-1.0	-50.78	319.57	0.34	-50.44
COC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248417	0	33	-1.0	-48.66	311.53	0.11	-48.55
COC1=CC=C(C)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248418	0	36	-1.0	-54.30	306.70	-0.00	-54.30
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C#N)C(Br)=C1)C(=O)[O-]	REAL300017248419	0	30	-1.0	-52.95	306.25	0.60	-52.35
COC1=CC(C)=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1Cl	REAL300017248420	0	36	-1.0	-61.19	322.60	0.24	-60.95
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)S1	REAL300017248421	0	35	-1.0	-54.87	330.91	0.49	-54.38
CC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1F	REAL300017248422	0	36	-1.0	-59.76	325.59	-0.72	-60.48
COC1=CC(Cl)=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1OC	REAL300017248423	0	37	-1.0	-48.78	333.26	-0.50	-49.28
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1)C(=O)[O-]	REAL300017248424	0	33	-1.0	-49.79	306.79	-0.61	-50.40
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1)C(=O)[O-]	REAL300017248425	0	32	-1.0	-43.77	304.60	0.72	-43.05
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1C	REAL300017248426	0	40	-1.0	-60.59	357.09	-3.20	-63.79
CCOC(=O)C1=CC2=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC=C2S1	REAL300017248427	0	41	-1.0	-50.44	374.89	2.70	-47.74
COC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C(Br)=C1	REAL300017248428	0	33	-1.0	-56.12	307.75	0.24	-55.88
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1)C(=O)[O-]	REAL300017248429	0	34	-1.0	-56.28	317.14	-4.76	-61.04
CC1=CC2=C(C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)OCO2	REAL300017248430	0	35	-1.0	-51.33	303.24	-0.64	-51.97
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC2=CC(Br)=CC=C2OC1)C(=O)[O-]	REAL300017248431	0	35	-1.0	-47.63	328.56	0.84	-46.79
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248432	0	35	-1.0	-55.34	315.96	0.86	-54.48
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017248433	0	29	-1.0	-45.60	291.34	0.79	-44.81
CC1=CC(F)=CC(C)=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248434	0	35	-1.0	-45.20	295.91	1.44	-43.76
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC=C1Br)C(=O)[O-]	REAL300017248435	0	29	-1.0	-47.88	294.69	0.97	-46.91
COC1=CC2=C(C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)OCC(=O)N2	REAL300017248436	0	39	-1.0	-51.28	345.51	-3.16	-54.44
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC2=NSN=C21)C(=O)[O-]	REAL300017248437	0	30	-1.0	-53.01	287.30	-1.89	-54.90
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC(Br)=C1F)C(=O)[O-]	REAL300017248438	0	29	-1.0	-48.80	287.61	0.36	-48.44
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1OC	REAL300017248439	0	39	-1.0	-50.31	343.38	0.46	-49.85
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017248440	0	33	-1.0	-55.82	311.54	-3.05	-58.87
CCOC1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248441	0	36	-1.0	-50.65	312.74	-0.03	-50.68
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2)C(=O)[O-]	REAL300017248442	0	40	-1.0	-63.21	341.86	1.64	-61.57
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1)C(=O)[O-]	REAL300017248443	0	33	-1.0	-45.03	316.93	0.84	-44.19
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017248444	0	31	-2.0	-100.13	316.52	1.33	-98.80
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248445	0	35	-2.0	-106.55	318.74	0.23	-106.32
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017248446	0	32	-2.0	-98.99	297.52	-1.74	-100.73
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017248447	0	35	-2.0	-97.28	321.24	1.60	-95.68
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017248448	0	31	-2.0	-103.66	307.41	1.12	-102.54
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017248449	0	37	-2.0	-94.65	332.32	1.81	-92.84
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F)C(=O)[O-]	REAL300017248450	0	31	-2.0	-102.87	295.43	0.33	-102.54
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017248451	0	34	-2.0	-97.29	311.99	1.09	-96.20
COC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1C(=O)[O-]	REAL300017248452	0	35	-2.0	-103.71	316.00	0.28	-103.43
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017248453	0	35	-2.0	-94.79	320.87	0.59	-94.20
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017248454	0	35	-2.0	-96.17	326.02	0.56	-95.61
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F)C(=O)[O-]	REAL300017248455	0	31	-2.0	-90.71	296.49	0.43	-90.28
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017248456	0	31	-2.0	-102.33	306.67	0.67	-101.66
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248457	0	34	-2.0	-100.66	316.05	1.06	-99.60
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017248458	0	39	-2.0	-94.64	352.48	1.63	-93.01
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017248459	0	31	-2.0	-94.45	301.72	0.39	-94.06
C[C@@H](O)[C@@H]([N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017248459	1	30	-3.0	-191.88	295.25	0.74	-191.14
CC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC(C(=O)[O-])=C1C	REAL300017248460	0	37	-2.0	-113.35	326.62	1.46	-111.89
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017248461	0	33	-2.0	-95.92	318.03	0.97	-94.95
COC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C(Cl)C=C1C(=O)[O-]	REAL300017248462	0	35	-2.0	-94.63	331.28	1.00	-93.63
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017248463	0	31	-2.0	-101.58	310.41	0.76	-100.82
CC1=C(Br)C=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1C(=O)[O-]	REAL300017248464	0	34	-2.0	-92.76	323.73	1.36	-91.40
CC1=C(Br)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248465	0	34	-2.0	-102.81	322.67	1.68	-101.13
CC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC(C(=O)[O-])=C1F	REAL300017248466	0	34	-2.0	-97.93	314.65	0.95	-96.98
CC1=CC(F)=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1C(=O)[O-]	REAL300017248467	0	34	-2.0	-105.44	316.46	1.07	-104.37
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1Cl	REAL300017248468	0	34	-2.0	-104.89	322.78	1.52	-103.37
CC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC(C(=O)[O-])=C1Cl	REAL300017248469	0	34	-2.0	-96.00	321.04	1.26	-94.74
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248470	0	34	-2.0	-97.51	316.01	1.99	-95.52
COC1=CC(Cl)=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1C(=O)[O-]	REAL300017248471	0	35	-2.0	-108.93	330.25	0.93	-108.00
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F)C(=O)[O-]	REAL300017248472	0	35	-2.0	-90.43	334.66	0.57	-89.86
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017248473	0	33	-2.0	-88.31	307.21	1.76	-86.55
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017248474	0	28	-2.0	-106.17	285.66	-0.03	-106.20
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017248475	0	34	-2.0	-99.94	310.96	0.99	-98.95
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017248476	0	33	-2.0	-105.18	320.76	1.36	-103.82
CC1=CC(C)=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C(C)=C1CC(=O)[O-]	REAL300017248477	0	43	-2.0	-107.87	350.56	3.01	-104.86
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-])C(=O)[O-]	REAL300017248478	0	33	-2.0	-103.14	313.59	2.13	-101.01
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017248479	0	40	-2.0	-110.00	338.27	2.04	-107.96
CC1=C(Cl)C=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1C(=O)[O-]	REAL300017248480	0	34	-2.0	-92.60	319.72	1.26	-91.34
CC1=C(F)C=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1C(=O)[O-]	REAL300017248481	0	34	-2.0	-91.46	309.95	0.79	-90.67
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017248482	0	37	-2.0	-131.50	335.16	2.39	-129.11
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC(Cl)=C1C#N)C(=O)[O-]	REAL300017248483	0	30	-1.0	-51.61	294.97	0.42	-51.19
COC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1C(=O)N(C)C	REAL300017248484	0	43	-1.0	-62.83	367.64	-0.49	-63.32
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017248485	0	37	-1.0	-46.92	334.09	0.79	-46.13
CC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC=C1[N+](=O)[O-]	REAL300017248486	0	34	-1.0	-45.38	305.55	0.93	-44.45
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC([N+](=O)[O-])=C1C	REAL300017248487	0	43	-1.0	-44.02	376.26	2.36	-41.66
CC1=CC=C(Br)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248488	0	32	-1.0	-50.00	299.37	1.11	-48.89
COC(=O)C1=COC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248489	0	32	-1.0	-50.85	302.47	-1.46	-52.31
COC(=O)C1=COC(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248489	1	31	-2.0	-124.54	292.16	-1.22	-125.76
COC1=CC=CC=C1N1C=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=N1	REAL300017248490	0	40	-1.0	-54.27	348.88	0.42	-53.85
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CN=C2C=CSC2=C1)C(=O)[O-]	REAL300017248491	0	31	-1.0	-48.64	293.39	-0.77	-49.41
CC(=O)N(C)C1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1	REAL300017248492	0	39	-1.0	-59.34	328.96	-0.01	-59.35
CC(=O)NC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC=C1C	REAL300017248493	0	39	-1.0	-66.43	340.63	-0.49	-66.92
C[C@@H](O)[C@@H](NS(=O)(=O)CC1=NOC2=CC=CC=C21)C(=O)[O-]	REAL300017248494	0	34	-1.0	-54.72	307.28	-0.28	-55.00
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2)C(=O)[O-]	REAL300017248495	0	35	-1.0	-59.76	309.80	-1.93	-61.69
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C2CCCN(C)C2=C1)C(=O)[O-]	REAL300017248496	0	41	-1.0	-61.17	339.97	0.26	-60.91
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1)C(=O)[O-]	REAL300017248497	0	31	-1.0	-46.89	296.13	-1.04	-47.93
CC1=CC=C(Cl)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248498	0	32	-1.0	-50.29	296.00	0.96	-49.33
COC1=CC=CC(OC)=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248499	0	37	-1.0	-59.01	313.63	0.31	-58.70
CC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CN=C1Cl	REAL300017248500	0	31	-1.0	-44.94	292.10	-1.03	-45.97
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1)C(=O)[O-]	REAL300017248501	0	35	-1.0	-51.22	311.63	-1.29	-52.51
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017248502	0	28	-1.0	-50.50	282.86	-0.48	-50.98
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017248503	0	38	-1.0	-59.51	339.60	1.39	-58.12
COC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC(OC)=C1	REAL300017248504	0	37	-1.0	-52.41	320.34	-1.65	-54.06
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(C#N)=CC=C1Cl)C(=O)[O-]	REAL300017248505	0	30	-1.0	-50.52	295.37	0.68	-49.84
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)N=CN2C)C(=O)[O-]	REAL300017248506	0	35	-1.0	-55.25	309.62	1.09	-54.16
CC1=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C2=NC=CC=C2C=C1	REAL300017248507	0	37	-1.0	-62.49	313.29	1.67	-60.82
CCC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1CC	REAL300017248508	0	41	-1.0	-50.98	338.40	2.31	-48.67
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248509	0	37	-1.0	-43.31	315.54	1.93	-41.38
CC1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1Cl	REAL300017248510	0	32	-1.0	-50.49	293.31	0.88	-49.61
COC(=O)C1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C(C)O1	REAL300017248511	0	35	-1.0	-51.48	322.14	-0.69	-52.17
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(Cl)=CN=C1N)C(=O)[O-]	REAL300017248512	0	30	-1.0	-46.58	284.76	-2.33	-48.91
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1)C(=O)[O-]	REAL300017248513	0	35	-1.0	-56.98	310.30	1.17	-55.81
COC(=O)C1=NSC=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248514	0	31	-1.0	-51.59	293.97	-1.43	-53.02
COC(=O)C1=C(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H](C)O)SC=N1	REAL300017248515	0	30	-2.0	-130.19	292.45	-2.24	-132.43
COC(=O)C1=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)SC=N1	REAL300017248515	1	31	-1.0	-50.79	301.70	-2.53	-53.32
CC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC(C)=C1F	REAL300017248516	0	35	-1.0	-46.85	308.39	1.09	-45.76
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1)C(=O)[O-]	REAL300017248517	0	37	-1.0	-57.37	319.87	-1.89	-59.26
C[C@@H](O)[C@@H](NS(=O)(=O)N1CCC2(CC1)OCCO2)C(=O)[O-]	REAL300017248518	0	40	-1.0	-49.42	324.20	-2.30	-51.72
COC(=O)C1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CN1C	REAL300017248519	0	36	-1.0	-51.45	322.24	-0.23	-51.68
CC(C)C(=O)C1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1	REAL300017248520	0	40	-1.0	-48.98	343.94	1.58	-47.40
C[C@@H](O)[C@@H](NS(=O)(=O)CC1=CC(Cl)=CC=C1F)C(=O)[O-]	REAL300017248521	0	32	-1.0	-62.03	310.13	1.51	-60.52
C[C@@H](O)[C@@H](NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1)C(=O)[O-]	REAL300017248522	0	32	-1.0	-53.75	307.58	1.02	-52.73
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017248523	0	29	-1.0	-61.36	277.05	0.96	-60.40
C[C@@H](O)[C@@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017248523	1	28	-2.0	-138.87	272.07	1.41	-137.46
COC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CN=C1Cl	REAL300017248524	0	32	-1.0	-51.85	306.75	-2.32	-54.17
C[C@@H](O)[C@@H](NS(=O)(=O)CC1=CC(C#N)=CC=C1F)C(=O)[O-]	REAL300017248525	0	33	-1.0	-56.15	311.16	0.88	-55.27
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=N1	REAL300017248526	0	34	-1.0	-46.10	311.08	-1.52	-47.62
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017248527	0	28	-1.0	-50.03	275.72	-1.01	-51.04
C[C@@H](O)[C@@H]([N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017248527	1	27	-2.0	-121.80	274.03	-0.53	-122.33
COCC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1	REAL300017248528	0	36	-1.0	-58.89	319.51	-0.01	-58.90
COC1=CC(C#N)=CC=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248529	0	34	-1.0	-50.13	310.54	-0.09	-50.22
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248530	0	35	-1.0	-50.47	331.82	0.82	-49.65
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2)C(=O)[O-]	REAL300017248531	0	32	-1.0	-44.76	310.95	-2.13	-46.89
CCOC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=N1	REAL300017248532	0	35	-1.0	-47.18	309.35	-2.74	-49.92
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017248533	0	38	-1.0	-71.61	350.79	-2.09	-73.70
CC(=O)NC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC=C1F	REAL300017248534	0	36	-1.0	-58.47	322.29	-1.34	-59.81
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C21	REAL300017248535	0	43	-1.0	-68.27	353.21	1.33	-66.94
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC2=C1OCO2)C(=O)[O-]	REAL300017248536	0	32	-1.0	-51.97	289.17	-1.57	-53.54
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248537	0	35	-1.0	-46.94	316.32	1.73	-45.21
CCN(CC)S(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248538	0	46	-1.0	-52.01	397.09	-0.62	-52.63
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248539	0	39	-1.0	-51.69	348.19	-2.95	-54.64
CC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C2CC1	REAL300017248540	0	46	-1.0	-56.70	374.15	1.70	-55.00
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1C(F)(F)F	REAL300017248541	0	38	-1.0	-50.80	345.19	1.11	-49.69
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248542	0	38	-1.0	-58.31	335.91	2.71	-55.60
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CSC2=CC=CC=C21)C(=O)[O-]	REAL300017248543	0	32	-1.0	-49.15	298.05	1.06	-48.09
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017248544	0	32	-1.0	-48.58	302.02	1.74	-46.84
COCCNC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248545	0	43	-1.0	-63.32	377.31	-2.10	-65.42
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248546	0	42	-1.0	-45.29	366.94	1.25	-44.04
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC=C1C	REAL300017248547	0	41	-1.0	-48.07	352.99	1.77	-46.30
CCOC(=O)CC1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248548	0	41	-1.0	-55.52	359.12	2.02	-53.50
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1OC	REAL300017248549	0	40	-1.0	-51.91	357.47	-0.51	-52.42
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C(F)C=C1C	REAL300017248550	0	41	-1.0	-57.43	362.59	2.45	-54.98
C[C@@H](O)[C@@H](NS(=O)(=O)CCC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300017248551	0	35	-1.0	-51.60	323.20	1.77	-49.83
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248552	0	38	-1.0	-55.13	344.67	1.44	-53.69
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017248553	0	39	-1.0	-54.13	335.56	3.16	-50.97
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1	REAL300017248554	0	43	-1.0	-51.12	379.44	-2.55	-53.67
C[C@@H](O)[C@@H](NS(=O)(=O)CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017248555	0	32	-1.0	-52.43	301.70	1.03	-51.40
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CN1C	REAL300017248556	0	41	-1.0	-49.93	364.15	0.97	-48.96
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017248557	0	33	-1.0	-62.82	312.12	0.55	-62.27
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(F)F)C=C1)C(=O)[O-]	REAL300017248558	0	32	-1.0	-49.09	294.46	0.59	-48.50
CC1=NC(Cl)=CC=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248559	0	31	-1.0	-44.72	288.29	-0.78	-45.50
CC1=NC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C(Br)N1C	REAL300017248560	0	32	-1.0	-56.27	301.87	-0.62	-56.89
CC1=NC(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H](C)O)=C(Br)N1C	REAL300017248560	1	31	-2.0	-136.94	292.86	-0.51	-137.45
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017248561	0	30	-1.0	-57.08	289.19	-1.44	-58.52
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248562	0	42	-1.0	-50.25	354.25	0.53	-49.72
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C(F)=C1	REAL300017248563	0	35	-1.0	-55.21	325.05	1.01	-54.20
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248564	0	40	-1.0	-53.64	359.16	-0.96	-54.60
CC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1C(=O)OC(C)C	REAL300017248565	0	44	-1.0	-48.19	373.23	2.48	-45.71
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1	REAL300017248566	0	41	-1.0	-53.93	365.01	-1.04	-54.97
COC(=O)C1(CS(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)CCCC1	REAL300017248567	0	41	-1.0	-57.81	334.17	0.76	-57.05
COCC1=CC(Cl)=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248568	0	36	-1.0	-48.19	332.13	-0.11	-48.30
CC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC=C1C(F)(F)F	REAL300017248569	0	35	-1.0	-46.25	315.77	1.26	-44.99
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C(=O)[O-]	REAL300017248570	0	40	-1.0	-48.93	366.76	3.11	-45.82
COC(=O)CC1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248571	0	38	-1.0	-55.75	337.28	1.10	-54.65
C[C@@H](O)[C@@H](NS(=O)(=O)CCC1=CC=CC=C1Br)C(=O)[O-]	REAL300017248572	0	35	-1.0	-53.68	322.67	1.69	-51.99
COC(=O)C1(CS(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)CCC1	REAL300017248573	0	38	-1.0	-58.00	322.79	0.05	-57.95
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)S1)C(=O)[O-]	REAL300017248574	0	29	-1.0	-56.24	299.14	-0.06	-56.30
CC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1I	REAL300017248575	0	32	-1.0	-47.96	306.68	1.38	-46.58
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248576	0	42	-1.0	-51.62	370.17	0.02	-51.60
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248577	0	45	-1.0	-51.16	392.04	0.95	-50.21
COC(=O)C1(CS(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)CCCCC1	REAL300017248578	0	44	-1.0	-57.68	347.73	1.25	-56.43
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248579	0	37	-1.0	-66.27	334.39	0.77	-65.50
C[C@@H](O)[C@@H]([N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017248580	0	30	-2.0	-140.53	282.12	-0.92	-141.45
C[C@@H](O)[C@@H](NS(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017248580	1	31	-1.0	-68.31	290.29	-0.65	-68.96
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1)C(=O)[O-]	REAL300017248581	0	42	-1.0	-54.86	360.13	3.49	-51.37
C[C@@H](O)[C@@H](NS(=O)(=O)CC1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017248582	0	32	-1.0	-51.75	316.53	1.47	-50.28
C[C@@H](O)[C@@H](NS(=O)(=O)CC1=CC=CC(F)=C1Br)C(=O)[O-]	REAL300017248583	0	32	-1.0	-52.24	307.40	1.07	-51.17
COC1=CC=C(Br)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1F	REAL300017248584	0	33	-1.0	-57.42	308.76	-0.06	-57.48
COC1=CC=C(Br)C(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H](C)O)=C1F	REAL300017248584	1	32	-2.0	-131.38	303.97	0.25	-131.13
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248585	0	39	-1.0	-60.24	338.88	2.58	-57.66
C[C@@H](O)[C@@H](NS(=O)(=O)C=CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017248586	0	33	-1.0	-51.05	308.73	1.40	-49.65
C[C@@H](O)[C@@H](NS(=O)(=O)CCCC1=CC=CC=C1)C(=O)[O-]	REAL300017248587	0	38	-1.0	-54.30	327.98	2.03	-52.27
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017248588	0	31	-2.0	-93.16	303.82	0.41	-92.75
C[C@@H](O)[C@@H]([N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017248588	1	30	-3.0	-186.52	299.64	0.76	-185.76
CC1=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C(C(N)=O)O1	REAL300017248589	0	33	-1.0	-65.58	304.31	-4.76	-70.34
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1OC	REAL300017248590	0	42	-2.0	-118.70	371.96	1.48	-117.22
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248591	0	35	-2.0	-95.87	319.24	0.18	-95.69
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017248592	0	31	-2.0	-114.94	294.32	0.44	-114.50
CCCC1=CC=CC=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248593	0	38	-1.0	-51.66	315.37	2.28	-49.38
C[C@@H](O)[C@@H](NS(=O)(=O)CC1=NOC2=C1CCCC2)C(=O)[O-]	REAL300017248594	0	38	-1.0	-57.74	323.30	0.47	-57.27
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CSC=C1C(F)F)C(=O)[O-]	REAL300017248595	0	29	-1.0	-54.60	276.50	0.08	-54.52
C[C@@H](O)[C@@H](NS(=O)(=O)CCC1=CC=CC(F)=C1)C(=O)[O-]	REAL300017248596	0	35	-1.0	-59.78	317.29	1.26	-58.52
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248597	0	45	-1.0	-51.22	376.02	2.48	-48.74
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC2=CC=NC=C21)C(=O)[O-]	REAL300017248598	0	34	-1.0	-53.93	298.76	0.34	-53.59
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC=C21	REAL300017248599	0	49	-1.0	-57.38	388.31	2.21	-55.17
COC(=O)C1=CN(C)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248600	0	36	-1.0	-59.74	322.29	-0.36	-60.10
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1)C(=O)[O-]	REAL300017248601	0	43	-1.0	-50.32	355.83	-0.26	-50.58
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1)C(=O)[O-]	REAL300017248602	0	44	-1.0	-68.64	375.14	2.92	-65.72
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C21	REAL300017248603	0	43	-1.0	-69.46	361.10	1.59	-67.87
CSC1=CC=C(OC2=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C2)C=C1	REAL300017248604	0	44	-1.0	-58.38	393.34	4.12	-54.26
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CN(C2CCC2)N=C1)C(=O)[O-]	REAL300017248605	0	36	-1.0	-50.21	311.06	-0.65	-50.86
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=NN1C1CCC1)C(=O)[O-]	REAL300017248606	0	36	-1.0	-45.28	304.44	-0.62	-45.90
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=NN1CC1CCC1)C(=O)[O-]	REAL300017248607	0	39	-1.0	-45.88	331.99	0.40	-45.48
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017248608	0	33	-3.0	-180.66	321.31	1.37	-179.29
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248609	0	35	-2.0	-120.54	320.85	0.01	-120.53
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-])C(=O)[O-]	REAL300017248610	0	31	-3.0	-179.02	296.10	-1.15	-180.17
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O)C(=O)[O-]	REAL300017248610	1	32	-2.0	-118.50	302.11	-1.33	-119.83
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1)C(=O)[O-]	REAL300017248611	0	30	-2.0	-104.11	286.03	-1.58	-105.69
CC1=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C(C(=O)[O-])=NN1	REAL300017248612	0	31	-2.0	-128.47	279.18	-1.97	-130.44
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248613	0	34	-2.0	-110.13	309.92	1.10	-109.03
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017248614	0	28	-2.0	-94.25	290.11	-0.76	-95.01
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1)C(=O)[O-]	REAL300017248615	0	35	-1.0	-57.35	332.14	1.21	-56.14
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C2NC(=O)COC2=C1)C(=O)[O-]	REAL300017248616	0	35	-1.0	-57.67	316.48	-3.05	-60.72
C[C@@H](O)[C@@H]([N-]S(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017248617	0	25	-2.0	-125.31	259.11	-1.34	-126.65
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017248617	1	26	-1.0	-50.22	266.42	-1.62	-51.84
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CN=C2CCCCN21)C(=O)[O-]	REAL300017248618	0	36	-1.0	-51.76	300.96	-0.45	-52.21
COC1=C(F)C=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1F	REAL300017248619	0	33	-1.0	-44.55	306.15	-0.80	-45.35
COC1=CC(F)=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1F	REAL300017248620	0	33	-1.0	-57.83	307.34	-0.85	-58.68
CCCCCOC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1C(C)C	REAL300017248621	0	54	-1.0	-56.29	438.88	4.87	-51.42
COC1=CC(C(C)C)=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1C	REAL300017248622	0	45	-1.0	-51.62	363.01	1.74	-49.88
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248623	0	39	-1.0	-53.38	336.39	1.10	-52.28
CCOCCOC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1C(C)C	REAL300017248624	0	52	-1.0	-52.23	426.77	2.22	-50.01
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C2OC(C)CC2=CC=C1)C(=O)[O-]	REAL300017248625	0	37	-1.0	-55.54	320.07	0.41	-55.13
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CN=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017248626	0	37	-1.0	-56.12	335.33	-0.59	-56.71
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1)C(=O)[O-]	REAL300017248627	0	37	-1.0	-52.69	329.60	1.96	-50.73
COC1=C(F)C=CC(F)=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248628	0	33	-1.0	-51.58	295.36	0.28	-51.30
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248628	1	32	-2.0	-139.88	295.48	0.50	-139.38
CC1=C(Br)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C(C)S1	REAL300017248629	0	32	-1.0	-49.57	301.97	0.97	-48.60
CC1=CC(Cl)=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C(Br)=C1	REAL300017248630	0	32	-1.0	-50.03	305.86	1.72	-48.31
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C21	REAL300017248631	0	46	-1.0	-67.47	370.01	1.78	-65.69
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2)C(=O)[O-]	REAL300017248632	0	35	-1.0	-53.68	310.46	0.18	-53.50
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C21	REAL300017248633	0	43	-1.0	-61.36	359.84	1.29	-60.07
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(Br)=NN1C)C(=O)[O-]	REAL300017248634	0	29	-1.0	-41.56	278.95	-2.33	-43.89
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017248635	0	31	-1.0	-54.60	299.95	-1.11	-55.71
CC1=NN2C=CC=NC2=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248636	0	34	-1.0	-58.95	298.57	-0.80	-59.75
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CNC2=CC(Br)=CC=C21)C(=O)[O-]	REAL300017248637	0	33	-1.0	-49.94	317.55	0.37	-49.57
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC2=NON=C2C=C1)C(=O)[O-]	REAL300017248638	0	30	-1.0	-45.42	275.04	-1.56	-46.98
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC2=CC=CC=C2S1)C(=O)[O-]	REAL300017248639	0	32	-1.0	-51.43	299.72	1.13	-50.30
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CNC2=C(Br)C=CC=C12)C(=O)[O-]	REAL300017248640	0	33	-1.0	-57.60	321.06	0.26	-57.34
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12)C(=O)[O-]	REAL300017248641	0	32	-1.0	-61.24	307.49	-0.51	-61.75
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(C2CC2)=NN1C)C(=O)[O-]	REAL300017248642	0	36	-1.0	-45.90	313.02	-0.60	-46.50
CC1=CC(C)=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C(C)=C1F	REAL300017248643	0	38	-1.0	-46.21	315.43	2.08	-44.13
COC1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1OC	REAL300017248644	0	37	-1.0	-51.94	320.15	-0.39	-52.33
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1)C(=O)[O-]	REAL300017248645	0	38	-1.0	-59.33	329.66	-3.04	-62.37
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(Br)C(C#N)=C1)C(=O)[O-]	REAL300017248646	0	30	-1.0	-48.12	300.78	0.55	-47.57
COC1=CC=C(F)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1OC	REAL300017248647	0	37	-1.0	-54.98	318.90	0.09	-54.89
COC(=O)C1=C(Br)OC(S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248648	0	31	-2.0	-114.40	310.90	-0.58	-114.98
COC(=O)C1=C(Br)OC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248648	1	32	-1.0	-55.55	324.30	-0.30	-55.85
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(I)S1)C(=O)[O-]	REAL300017248649	0	26	-1.0	-47.51	282.25	-0.03	-47.54
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CN(C)N=C1C1CCCC1)C(=O)[O-]	REAL300017248650	0	42	-1.0	-57.58	346.69	0.94	-56.64
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C(C#N)SC2=CC=CC=C21)C(=O)[O-]	REAL300017248651	0	33	-1.0	-51.25	309.28	1.53	-49.72
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017248652	0	35	-2.0	-95.45	333.56	0.85	-94.60
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CN(C)N=C1C1CC1)C(=O)[O-]	REAL300017248653	0	36	-1.0	-42.35	310.93	-0.54	-42.89
C[C@@H](O)[C@@H](NC(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017248654	0	31	-1.0	-49.42	294.87	3.63	-45.79
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(OC(F)F)C=C1)C(=O)[O-]	REAL300017248655	0	33	-1.0	-51.79	300.58	-0.68	-52.47
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CNC2=CC=C(Br)C=C21)C(=O)[O-]	REAL300017248656	0	33	-1.0	-52.24	317.64	0.39	-51.85
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C(F)C=CC2=C1OCO2)C(=O)[O-]	REAL300017248657	0	32	-1.0	-55.44	289.39	-1.09	-56.53
C[C@@H](O)[C@@H]([N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2)C(=O)[O-]	REAL300017248657	1	31	-2.0	-144.71	285.43	-0.29	-145.00
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C2N=NN(C)C2=CC=C1)C(=O)[O-]	REAL300017248658	0	34	-1.0	-52.47	306.68	-1.75	-54.22
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-])C(=O)[O-]	REAL300017248659	0	29	-2.0	-101.80	301.16	-0.55	-102.35
CC1=CC(C)=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1Br	REAL300017248660	0	35	-1.0	-50.30	315.66	1.80	-48.50
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1)C(=O)[O-]	REAL300017248661	0	35	-1.0	-46.45	330.82	0.92	-45.53
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C2C=COC2=C(F)C=C1)C(=O)[O-]	REAL300017248662	0	32	-1.0	-57.48	297.54	0.64	-56.84
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CN(C)N=C1C1CCC1)C(=O)[O-]	REAL300017248663	0	39	-1.0	-49.92	335.14	0.15	-49.77
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248664	0	47	-1.0	-52.87	374.52	3.71	-49.16
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1)C(=O)[O-]	REAL300017248665	0	35	-1.0	-47.51	332.60	1.62	-45.89
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CN(CC2CCC2)N=C1)C(=O)[O-]	REAL300017248666	0	39	-1.0	-55.57	339.13	0.92	-54.65
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C(C2CC2)C=CS1)C(=O)[O-]	REAL300017248667	0	33	-1.0	-52.81	294.39	0.77	-52.04
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1)C(=O)[O-]	REAL300017248668	0	40	-1.0	-40.28	357.65	2.54	-37.74
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(C)(C)C(N)=O)C=C1)C(=O)[O-]	REAL300017248669	0	42	-1.0	-57.02	351.17	-1.85	-58.87
COC1=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C2=NC=CC=C2C=C1	REAL300017248670	0	38	-1.0	-67.34	323.86	1.05	-66.29
CCCC1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248671	0	38	-1.0	-49.95	324.72	1.87	-48.08
COC(=O)C1=NN(C)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248672	0	35	-1.0	-43.72	313.14	-2.10	-45.82
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(F)=CC=C1C#N)C(=O)[O-]	REAL300017248673	0	30	-1.0	-52.34	287.02	0.16	-52.18
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C2CCCC2=NN1C)C(=O)[O-]	REAL300017248674	0	36	-1.0	-55.61	308.11	-0.22	-55.83
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017248675	0	33	-1.0	-43.71	316.77	1.00	-42.71
COC(=O)C1=CC2=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C2C=C1	REAL300017248676	0	41	-1.0	-60.20	365.07	3.19	-57.01
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC(C(F)(F)CC(F)(F)F)=C1)C(=O)[O-]	REAL300017248677	0	38	-1.0	-50.50	350.41	2.34	-48.16
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=NN1C(C)(C)C)C(=O)[O-]	REAL300017248678	0	38	-1.0	-52.45	305.72	-0.14	-52.59
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CN(C(C)(C)C)N=C1)C(=O)[O-]	REAL300017248679	0	38	-1.0	-48.33	325.56	-0.61	-48.94
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CNN=C1C1CCC1)C(=O)[O-]	REAL300017248680	0	36	-1.0	-56.51	311.71	-0.77	-57.28
CC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CN=C1C(F)(F)F	REAL300017248681	0	34	-1.0	-43.80	311.31	-0.52	-44.32
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017248682	0	32	-1.0	-44.93	305.80	0.74	-44.19
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C(C(F)(F)F)SC=C1)C(=O)[O-]	REAL300017248683	0	29	-1.0	-56.70	282.55	0.03	-56.67
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CSC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017248684	0	29	-1.0	-45.08	293.35	-0.13	-45.21
C[C@@H](O)[C@@H](NS(=O)(=O)N1CCC(F)(F)CC1)C(=O)[O-]	REAL300017248685	0	34	-1.0	-47.63	289.19	-1.05	-48.68
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1)C(=O)[O-]	REAL300017248686	0	32	-1.0	-43.99	313.24	1.17	-42.82
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC=C1C(F)F)C(=O)[O-]	REAL300017248687	0	32	-1.0	-57.08	280.62	1.13	-55.95
CCCC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248688	0	40	-1.0	-55.41	344.87	1.69	-53.72
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC2=CC=CC=C2CCC1)C(=O)[O-]	REAL300017248689	0	40	-1.0	-51.15	331.15	2.75	-48.40
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C)C(=O)[O-]	REAL300017248690	0	39	-1.0	-52.05	340.54	1.35	-50.70
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1)C(=O)[O-]	REAL300017248691	0	35	-1.0	-47.79	324.00	0.74	-47.05
C[C@@H](O)[C@@H](NS(=O)(=O)N1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017248692	0	35	-1.0	-57.30	306.94	0.12	-57.18
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F)C(=O)[O-]	REAL300017248693	0	34	-1.0	-39.70	321.03	0.31	-39.39
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1	REAL300017248694	0	39	-1.0	-56.00	361.96	0.49	-55.51
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1)C(=O)[O-]	REAL300017248695	0	38	-1.0	-57.01	335.54	-0.29	-57.30
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CSC=C1C(F)(F)F)C(=O)[O-]	REAL300017248696	0	29	-1.0	-49.43	281.08	0.17	-49.26
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017248697	0	32	-1.0	-49.49	292.75	1.37	-48.12
COC(=O)C1=C(C)SC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248698	0	35	-1.0	-47.08	325.89	-0.00	-47.08
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C2CC2)C=C1F)C(=O)[O-]	REAL300017248699	0	36	-1.0	-43.09	316.87	2.02	-41.07
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC2=C(Br)C=NC=C2S1)C(=O)[O-]	REAL300017248700	0	31	-1.0	-46.06	316.30	-0.00	-46.06
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=NN1C1CCCC1)C(=O)[O-]	REAL300017248701	0	39	-1.0	-45.85	325.91	0.30	-45.55
CCC(C)N1N=CC=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248702	0	38	-1.0	-44.98	315.14	-0.67	-45.65
CNC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1	REAL300017248703	0	38	-1.0	-63.03	336.96	-2.77	-65.80
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=CS1)C(=O)[O-]	REAL300017248704	0	32	-1.0	-55.71	316.03	-3.73	-59.44
C[C@@H](O)[C@@H](NS(=O)(=O)N(C)C1CCCCCC1)C(=O)[O-]	REAL300017248705	0	43	-1.0	-50.22	325.84	0.47	-49.75
COC1=CC(F)=C(F)C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248706	0	33	-1.0	-49.27	303.53	-0.31	-49.58
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CN(C)N=C1C1CCOCC1)C(=O)[O-]	REAL300017248707	0	43	-1.0	-49.93	358.91	-1.14	-51.07
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC(C(C)(F)F)=C1)C(=O)[O-]	REAL300017248708	0	35	-1.0	-49.11	314.60	1.28	-47.83
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC(OC(F)F)=C1)C(=O)[O-]	REAL300017248709	0	33	-1.0	-50.04	300.62	-0.67	-50.71
C[C@@H](O)[C@@H](NS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300017248710	0	44	-1.0	-50.59	356.78	2.39	-48.20
CC1=CC(C)=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C2=NC=CC=C12	REAL300017248711	0	40	-1.0	-58.64	328.20	1.84	-56.80
C[C@@H](O)[C@@H](NS(=O)(=O)N1CCC(C(F)(F)F)CC1)C(=O)[O-]	REAL300017248712	0	37	-1.0	-49.71	315.78	-0.25	-49.96
CCOCC1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248713	0	39	-1.0	-51.54	338.31	0.43	-51.11
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC2=C(Br)C=CC=C2S1)C(=O)[O-]	REAL300017248714	0	32	-1.0	-58.44	325.62	1.73	-56.71
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017248715	0	31	-2.0	-99.55	298.17	0.33	-99.22
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017248716	0	31	-2.0	-91.80	300.64	0.40	-91.40
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(C2=CC=CC=C2)=NN1C)C(=O)[O-]	REAL300017248717	0	39	-1.0	-47.39	341.80	0.95	-46.44
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CN(C2CCCCC2)N=C1)C(=O)[O-]	REAL300017248718	0	42	-1.0	-49.93	348.58	0.70	-49.23
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017248719	0	40	-1.0	-57.26	354.43	2.57	-54.69
CC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC(C)=C1Br	REAL300017248720	0	35	-1.0	-46.74	318.00	1.40	-45.34
CCN1N=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1Cl	REAL300017248721	0	32	-1.0	-48.11	304.23	-1.28	-49.39
C[C@@H](O)[C@@H](NS(=O)(=O)C=CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017248722	0	33	-1.0	-50.94	312.75	1.49	-49.45
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C2	REAL300017248723	0	35	-1.0	-56.93	351.44	0.96	-55.97
C[C@@H](O)[C@@H]([N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F)C(=O)[O-]	REAL300017248724	0	28	-2.0	-127.13	284.83	0.95	-126.18
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C(=O)[O-]	REAL300017248725	0	31	-1.0	-41.70	303.14	-0.87	-42.57
C[C@@H](O)[C@@H]([N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C(=O)[O-]	REAL300017248725	1	30	-2.0	-117.49	296.03	-0.67	-118.16
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21)C(=O)[O-]	REAL300017248726	0	34	-1.0	-58.39	319.05	0.97	-57.42
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21)C(=O)[O-]	REAL300017248727	0	34	-1.0	-54.31	314.65	0.72	-53.59
CC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C2=CC=CC=C12	REAL300017248728	0	38	-1.0	-54.08	321.30	2.69	-51.39
COC1=CC=C(Br)C(F)=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248729	0	33	-1.0	-57.45	311.72	0.72	-56.73
COC1=CC=C(Br)C(F)=C1S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248729	1	32	-2.0	-138.46	306.86	1.06	-137.40
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(OCCF)C=C1)C(=O)[O-]	REAL300017248730	0	36	-1.0	-50.87	318.21	0.03	-50.84
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)C(=O)N2C)C(=O)[O-]	REAL300017248731	0	43	-1.0	-57.16	368.59	1.75	-55.41
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C(=O)[O-]	REAL300017248732	0	29	-1.0	-44.90	289.07	0.31	-44.59
C[C@@H](O)[C@@H]([N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C(=O)[O-]	REAL300017248732	1	28	-2.0	-126.82	283.50	1.29	-125.53
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)O1	REAL300017248733	0	35	-1.0	-58.24	326.20	-3.90	-62.14
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CN(C)N=C1C1=CC=CC=C1)C(=O)[O-]	REAL300017248734	0	39	-1.0	-51.63	336.76	1.27	-50.36
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1)C(=O)[O-]	REAL300017248735	0	35	-1.0	-54.00	331.19	-2.56	-56.56
C[C@@H](O)[C@@H](NS(=O)(=O)C=CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017248736	0	33	-1.0	-49.51	299.84	0.95	-48.56
C[C@@H](O)[C@@H](NS(=O)(=O)C=CC1=CC=CC(Br)=C1)C(=O)[O-]	REAL300017248737	0	33	-1.0	-49.46	315.79	1.59	-47.87
C[C@@H](O)[C@@H](NS(=O)(=O)C=CC1=CC=C(Br)C=C1)C(=O)[O-]	REAL300017248738	0	33	-1.0	-49.49	315.78	1.60	-47.89
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C2CC2)S1)C(=O)[O-]	REAL300017248739	0	33	-1.0	-59.23	308.95	1.62	-57.61
COC(=O)C1CCCCN1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248740	0	40	-1.0	-57.54	317.40	0.34	-57.20
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C)C(=O)[O-]	REAL300017248741	0	51	-1.0	-50.83	390.00	3.83	-47.00
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017248742	0	32	-1.0	-46.83	306.77	0.55	-46.28
COC1=CC=C(C=C(C)S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1	REAL300017248743	0	40	-1.0	-59.57	339.38	0.73	-58.84
COC(=O)C=CC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1	REAL300017248744	0	39	-1.0	-51.83	347.99	1.64	-50.19
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=NN1	REAL300017248745	0	35	-1.0	-50.32	320.55	-2.33	-52.65
CCOC(=O)C1=N[N-]C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248745	1	34	-2.0	-97.13	318.20	-2.65	-99.78
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=N[N-]1	REAL300017248745	1	34	-2.0	-97.01	318.30	-2.65	-99.66
COC1=CSC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1OC	REAL300017248746	0	34	-1.0	-52.08	312.51	-2.32	-54.40
C[C@@H](O)[C@@H](NS(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C(=O)[O-]	REAL300017248747	0	41	-1.0	-58.59	324.88	0.12	-58.47
C[C@@H](O)[C@@H](NS(=O)(=O)N(C)CCC1=CC=CC=C1)C(=O)[O-]	REAL300017248748	0	40	-1.0	-57.92	345.40	1.57	-56.35
C[C@@H](O)[C@@H](NC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)[O-]	REAL300017248749	0	40	-1.0	-55.62	336.86	6.71	-48.91
C[C@@H](O)[C@@H](NC(=O)N1CCC(CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300017248750	0	46	-1.0	-61.56	360.68	6.86	-54.70
C[C@@H](O)[C@@H](NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-]	REAL300017248751	0	47	-1.0	-49.28	361.40	2.64	-46.64
C[C@@H](O)[C@@H](NC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C)C(=O)[O-]	REAL300017248752	0	48	-1.0	-54.87	376.43	3.17	-51.70
COC1=C(Br)C=CC(F)=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248753	0	33	-1.0	-50.99	309.55	0.86	-50.13
COC1=C(Br)C=CC(F)=C1S(=O)(=O)[N-][C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248753	1	32	-2.0	-127.45	302.94	1.02	-126.43
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F)C(=O)[O-]	REAL300017248754	0	33	-1.0	-53.93	306.31	0.05	-53.88
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1)C(=O)[O-]	REAL300017248755	0	33	-1.0	-51.85	305.75	-0.70	-52.55
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C2C=CC=CC2=NN1C)C(=O)[O-]	REAL300017248756	0	35	-1.0	-48.16	303.43	-0.36	-48.52
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)C=CN2C)C(=O)[O-]	REAL300017248757	0	36	-1.0	-63.82	319.44	1.46	-62.36
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F)C(=O)[O-]	REAL300017248758	0	32	-1.0	-49.86	290.84	1.23	-48.63
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1)C(=O)[O-]	REAL300017248759	0	38	-1.0	-56.60	343.29	0.74	-55.86
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(Cl)=C(Cl)S1)C(=O)[O-]	REAL300017248760	0	26	-1.0	-43.85	287.14	-0.13	-43.98
C[C@@H](O)[C@@H]([N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1)C(=O)[O-]	REAL300017248760	1	25	-2.0	-114.00	277.36	0.13	-113.87
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248761	0	42	-1.0	-56.13	356.67	2.04	-54.09
CC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC2=C1N(C)C(=O)C2(C)C	REAL300017248762	0	46	-1.0	-57.31	382.88	2.19	-55.12
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21)C(=O)[O-]	REAL300017248763	0	32	-1.0	-48.36	316.12	1.11	-47.25
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1)C(=O)[O-]	REAL300017248764	0	34	-1.0	-49.29	311.72	0.29	-49.00
COC(=O)[C@@H]1CCCN1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248765	0	37	-1.0	-53.83	312.33	-0.88	-54.71
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C(I)C=CS1)C(=O)[O-]	REAL300017248766	0	26	-1.0	-49.91	278.02	-0.32	-50.23
C[C@@H](O)[C@@H]([N-]S(=O)(=O)C1=C(I)C=CS1)C(=O)[O-]	REAL300017248766	1	25	-2.0	-122.13	270.78	0.06	-122.07
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017248767	0	40	-1.0	-53.59	351.75	2.66	-50.93
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC=C1C(C)(F)F)C(=O)[O-]	REAL300017248768	0	35	-1.0	-58.22	298.53	1.76	-56.46
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1)C(=O)[O-]	REAL300017248769	0	34	-1.0	-49.00	315.18	-1.75	-50.75
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(Cl)C2=NSN=C21)C(=O)[O-]	REAL300017248770	0	30	-1.0	-56.35	306.45	-0.86	-57.21
CC1=CC(Cl)=NC=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248771	0	31	-1.0	-47.68	289.63	-0.70	-48.38
C=C(C)COC1=CC=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248772	0	40	-1.0	-50.50	343.97	1.28	-49.22
CCN1C=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C(C2CC2)=N1	REAL300017248773	0	39	-1.0	-50.07	341.65	0.55	-49.52
CC1=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C2=NSN=C2C=C1	REAL300017248774	0	33	-1.0	-58.67	299.54	-0.91	-59.58
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1)C(=O)[O-]	REAL300017248775	0	35	-1.0	-49.29	323.96	2.52	-46.77
CC(=O)OC1CCN(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C1	REAL300017248776	0	37	-1.0	-50.94	319.86	-1.12	-52.06
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017248777	0	39	-1.0	-57.20	355.38	4.19	-53.01
CCC1=CC(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=CC=C1Br	REAL300017248778	0	35	-1.0	-55.18	324.78	1.59	-53.59
CC1=NN(C2CCCC2)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248779	0	42	-1.0	-45.43	343.62	0.70	-44.73
COCCC1=CC=C(OC)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248780	0	43	-1.0	-42.62	364.06	0.03	-42.59
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl)C(=O)[O-]	REAL300017248781	0	35	-1.0	-51.03	321.38	2.65	-48.38
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C2COCCC2=NN1C)C(=O)[O-]	REAL300017248782	0	37	-1.0	-46.42	309.09	-2.70	-49.12
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(Br)=C2OCCOC2=C1)C(=O)[O-]	REAL300017248783	0	35	-1.0	-49.42	326.22	-0.43	-49.85
CC(=O)OCC1CCN(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)CC1	REAL300017248784	0	43	-1.0	-53.09	354.87	0.40	-52.69
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248785	0	43	-1.0	-58.97	369.81	0.36	-58.61
C[C@@H](O)[C@@H](NS(=O)(=O)N1CCN(CC(F)F)CC1)C(=O)[O-]	REAL300017248786	0	39	-1.0	-51.03	316.39	-3.06	-54.09
COC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C(C)=N1	REAL300017248787	0	35	-1.0	-46.58	303.58	-2.71	-49.29
COC1=NC=C(C)C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248788	0	35	-1.0	-50.84	310.84	-1.86	-52.70
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1)C(=O)[O-]	REAL300017248789	0	44	-1.0	-49.85	362.15	0.04	-49.81
COC1=NC=C(Cl)C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248790	0	32	-1.0	-47.87	304.21	-2.63	-50.50
COC1=NC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1C	REAL300017248791	0	35	-1.0	-46.45	307.69	-2.92	-49.37
CC(C)CN1C=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=N1	REAL300017248792	0	38	-1.0	-51.68	329.60	-0.14	-51.82
CC1=NN(C(C)C)C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248793	0	38	-1.0	-48.88	325.00	-0.59	-49.47
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CSC(C(F)(F)F)=N1)C(=O)[O-]	REAL300017248794	0	28	-1.0	-52.82	292.08	-1.74	-54.56
C[C@@H](O)[C@@H](NS(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017248795	0	33	-1.0	-48.22	324.39	1.82	-46.40
COC(=O)C1=NC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1C	REAL300017248796	0	37	-1.0	-45.59	327.15	-0.96	-46.55
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017248797	0	32	-1.0	-54.68	299.60	1.56	-53.12
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=NN1CC1CC1)C(=O)[O-]	REAL300017248798	0	36	-1.0	-46.16	310.95	-0.13	-46.29
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=NN1C1=CC=CC=C1)C(=O)[O-]	REAL300017248799	0	36	-1.0	-56.97	316.74	0.97	-56.00
C[C@@H](O)[C@@H](NS(=O)(=O)N1CCC2=CC=CN=C21)C(=O)[O-]	REAL300017248800	0	34	-1.0	-61.96	299.33	0.06	-61.90
CC1=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=NN1C(C)C	REAL300017248801	0	38	-1.0	-52.82	325.71	-0.40	-53.22
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1)C(=O)[O-]	REAL300017248802	0	36	-1.0	-53.98	320.13	1.86	-52.12
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CN=CC(C(F)F)=C1)C(=O)[O-]	REAL300017248803	0	31	-1.0	-61.58	295.04	-1.19	-62.77
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C1	REAL300017248804	0	43	-1.0	-57.85	374.02	3.83	-54.02
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1)C(=O)[O-]	REAL300017248805	0	36	-1.0	-51.35	321.79	1.90	-49.45
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CNC2=CC(Cl)=CC=C21)C(=O)[O-]	REAL300017248806	0	33	-1.0	-49.95	312.99	0.27	-49.68
C[C@@H](O)[C@@H](NC(=O)N1CC=C(Br)CC1)C(=O)[O-]	REAL300017248807	0	31	-1.0	-57.90	277.11	2.59	-55.31
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC(C(F)F)=CC=C1F)C(=O)[O-]	REAL300017248808	0	32	-1.0	-51.63	300.22	0.73	-50.90
C[C@@H](O)[C@@H](NS(=O)(=O)N(C)C1CCS(=O)(=O)C1)C(=O)[O-]	REAL300017248809	0	37	-1.0	-56.35	315.75	-4.60	-60.95
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1)C(=O)[O-]	REAL300017248810	0	38	-2.0	-98.32	335.30	2.19	-96.13
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=CC=C1C1CC1(F)F)C(=O)[O-]	REAL300017248811	0	36	-1.0	-55.46	317.43	2.13	-53.33
CC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C(Cl)=C1Cl	REAL300017248812	0	32	-1.0	-55.75	310.72	1.27	-54.48
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F)C(=O)[O-]	REAL300017248813	0	33	-1.0	-45.71	312.97	-0.44	-46.15
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017248814	0	36	-1.0	-50.65	322.69	0.52	-50.13
C[C@@H](O)[C@@H]([N-]S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017248814	1	35	-2.0	-127.19	322.93	1.13	-126.06
COC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C(C(F)F)=C1	REAL300017248815	0	36	-1.0	-66.42	308.05	-0.34	-66.76
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O	REAL300017248816	0	35	-1.0	-47.30	331.62	-2.01	-49.31
CC1=CC=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C2=NC=CC=C12	REAL300017248817	0	37	-1.0	-58.76	320.29	0.96	-57.80
C[C@@H](O)[C@@H](NC(=O)N1CC(OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017248818	0	41	-1.0	-52.75	345.50	3.14	-49.61
C[C@@H](O)[C@@H](NC(=O)N1CC(NC(=O)OC(C)(C)C)C1)C(=O)[O-]	REAL300017248819	0	44	-1.0	-54.76	356.35	-0.04	-54.80
CC(=O)OCC1CCN(C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)CC1	REAL300017248820	0	42	-1.0	-55.98	336.93	3.52	-52.46
C[C@@H](O)[C@@H](NS(=O)(=O)N1CC=C(Br)CC1)C(=O)[O-]	REAL300017248821	0	32	-1.0	-47.21	289.89	-0.68	-47.89
CCC1=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C(C(=O)[O-])O1	REAL300017248822	0	34	-2.0	-103.33	315.67	0.26	-103.07
CC1=CC=C(OC(C)C)C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)=C1	REAL300017248823	0	42	-1.0	-54.77	353.67	1.86	-52.91
CC1=C(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)C=C(Cl)S1	REAL300017248824	0	29	-1.0	-47.99	287.17	0.17	-47.82
C[C@@H](O)[C@@H](NS(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21)C(=O)[O-]	REAL300017248825	0	36	-1.0	-49.95	334.90	0.76	-49.19
C[C@@H](O)[C@@H](NS(=O)(=O)C1=C2CCCCN2N=C1)C(=O)[O-]	REAL300017248826	0	36	-1.0	-52.01	305.66	-0.93	-52.94
CN1C=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C=N1	REAL300017248827	0	41	-1.0	-44.05	347.25	5.10	-38.95
CCN1C=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017248828	0	47	-2.0	-119.61	399.30	8.20	-111.41
CC1=CC=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C=C1	REAL300017248829	0	44	-1.0	-43.11	362.35	8.10	-35.01
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)C1=CC(F)=CC(Cl)=C1	REAL300017248830	0	41	-1.0	-39.41	365.58	8.05	-31.36
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300017248831	0	43	-2.0	-116.15	369.20	8.04	-108.11
CC1=CC=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017248832	0	46	-2.0	-111.65	384.70	8.48	-103.17
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300017248833	0	43	-2.0	-108.90	371.15	8.04	-100.86
O=C([O-])CC1=CC=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])S1	REAL300017248834	0	43	-2.0	-100.38	385.79	8.03	-92.35
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248835	0	46	-2.0	-120.62	382.90	9.08	-111.54
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)C1=CC(C(=O)[O-])=CS1	REAL300017248836	0	40	-2.0	-112.92	363.24	7.09	-105.83
CN1C=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017248837	0	44	-2.0	-118.11	377.98	7.35	-110.76
CC1=C(C(=O)[O-])SC(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300017248838	0	43	-2.0	-107.89	380.30	7.77	-100.12
CC1=C(C(=O)[O-])C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])=C(C)O1	REAL300017248839	0	46	-2.0	-115.57	378.68	8.10	-107.47
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248840	0	46	-2.0	-103.94	378.39	8.95	-94.99
CC1=CC(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])=CC=C1C(=O)[O-]	REAL300017248841	0	46	-2.0	-109.03	387.12	8.58	-100.45
CN(C)S(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248842	0	39	-1.0	-40.42	315.44	5.18	-35.24
N#CC1=CC=CC=C1CS(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248843	0	45	-1.0	-51.10	383.01	8.45	-42.65
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)C1=CC=C2OCCOC2=C1	REAL300017248844	0	47	-1.0	-47.21	387.21	6.63	-40.58
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)C=CC1=CC=CC=C1	REAL300017248845	0	45	-1.0	-45.19	376.09	8.77	-36.42
CN1C=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C(=O)N(C)C1=O	REAL300017248846	0	47	-1.0	-54.03	389.70	6.49	-47.54
CN1C=C(S(=O)(=O)[N-][C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C(=O)N(C)C1=O	REAL300017248846	1	46	-2.0	-138.09	390.68	6.51	-131.58
CC1=NN(C)C(C)=C1S(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248847	0	47	-1.0	-45.17	376.17	6.27	-38.90
CC1=NNC(C)=C1S(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248848	0	44	-1.0	-45.21	354.71	5.07	-40.14
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL300017248849	0	44	-1.0	-42.62	372.64	4.90	-37.72
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)CC1=CC=CC=C1	REAL300017248850	0	44	-1.0	-43.99	363.86	8.25	-35.74
COC1=CC=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C=C1	REAL300017248851	0	45	-1.0	-43.80	370.43	6.72	-37.08
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL300017248852	0	43	-1.0	-51.06	362.95	9.09	-41.97
CCOC1=CC=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C=C1	REAL300017248853	0	48	-1.0	-43.81	392.28	7.65	-36.16
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)C1=CC=C(F)C=C1F	REAL300017248854	0	41	-1.0	-40.44	346.59	7.45	-32.99
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)C1=CC=C(F)C=C1	REAL300017248855	0	41	-1.0	-40.45	347.35	7.49	-32.96
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)C1=CC=CC(F)=C1	REAL300017248856	0	41	-1.0	-42.52	347.16	7.53	-34.99
CC1=CC(C)=C(C)C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])=C1C	REAL300017248857	0	53	-1.0	-43.16	401.40	10.02	-33.14
CC1=CC(C)=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C(C)=C1	REAL300017248858	0	50	-1.0	-42.77	386.83	9.52	-33.25
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)C1=CC=C(F)C(F)=C1	REAL300017248859	0	41	-1.0	-39.23	355.42	7.60	-31.63
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CCCCS(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248949	0	43	-1.0	-40.91	347.08	6.75	-34.16
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C=C1	REAL300017248950	0	47	-1.0	-43.89	395.69	8.08	-35.81
CNC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C=C1	REAL300017248951	0	48	-1.0	-47.67	397.35	5.69	-41.98
NC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C=C1	REAL300017248952	0	45	-1.0	-47.01	375.42	4.19	-42.82
CCN(CC)S(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248953	0	45	-1.0	-54.99	351.21	6.88	-48.11
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])S1	REAL300017248954	0	44	-1.0	-42.55	390.60	7.28	-35.27
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)N1CCCCCC1	REAL300017248955	0	49	-1.0	-40.68	371.25	8.01	-32.67
CCOC(=O)C1=CNN=C1S(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248956	0	47	-1.0	-53.11	391.22	6.65	-46.46
CCOC(=O)C1=CNN=C1S(=O)(=O)[N-][C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248956	1	46	-2.0	-145.67	398.45	5.95	-139.72
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)C1=CC=CN=C1Cl	REAL300017248957	0	40	-1.0	-54.41	349.19	6.48	-47.93
CC1=CC2=CC=CC(S(=O)(=O)N[C@@H](CCC3=CC=CC=C3)CC(=O)[O-])=C2N=C1	REAL300017248958	0	49	-1.0	-49.29	395.85	9.32	-39.97
COC1=CC(Cl)=CC=C1S(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248959	0	45	-1.0	-42.56	379.74	8.06	-34.50
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL300017248960	0	46	-1.0	-39.75	392.08	8.92	-30.83
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)N1CCOCC1	REAL300017248961	0	44	-1.0	-55.14	345.45	4.51	-50.63
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)CC1=CC=C(F)C=C1	REAL300017248962	0	44	-1.0	-40.67	370.27	8.32	-32.35
CC1=CC=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C(Cl)=C1	REAL300017248963	0	44	-1.0	-55.38	375.49	9.09	-46.29
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)N1CCCCC1	REAL300017248964	0	46	-1.0	-55.67	353.84	6.89	-48.78
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)N1CCCC1	REAL300017248965	0	43	-1.0	-41.76	341.46	6.26	-35.50
CC1=CC(F)=CC=C1S(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248966	0	44	-1.0	-53.11	360.91	8.59	-44.52
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)N1CCC2=CC=CC=C2C1	REAL300017248967	0	50	-1.0	-54.31	385.01	8.78	-45.53
CC1=CC=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C2=CC=CN=C12	REAL300017248968	0	49	-1.0	-56.54	396.84	9.09	-47.45
CC1CCN(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])CC1	REAL300017248969	0	49	-1.0	-41.13	378.70	7.72	-33.41
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)C1=CC=C(F)C=C1Cl	REAL300017248970	0	41	-1.0	-51.24	360.35	8.49	-42.75
N#CC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248971	0	42	-1.0	-56.11	375.45	8.53	-47.58
CC1CC(C)CN(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C1	REAL300017248972	0	52	-1.0	-54.29	379.09	7.80	-46.49
CS(=O)(=O)CCCS(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248973	0	46	-1.0	-48.24	389.22	3.52	-44.72
COC1=CC=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C(C)=C1C	REAL300017248974	0	51	-1.0	-56.13	400.50	8.46	-47.67
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)C1=CC2=CC=CN=C2C=C1	REAL300017248975	0	46	-1.0	-46.26	383.39	7.84	-38.42
COC1=CC(F)=CC(F)=C1S(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248976	0	45	-1.0	-42.89	377.54	7.89	-35.00
COC1=CC(F)=CC(F)=C1S(=O)(=O)[N-][C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248976	1	44	-2.0	-129.44	382.00	7.91	-121.53
CC1=CC(C#N)=CC=C1S(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248977	0	45	-1.0	-53.76	375.23	8.91	-44.85
N#CC1=CC=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C(F)=C1	REAL300017248978	0	42	-1.0	-53.11	367.70	8.31	-44.80
COC(=O)CCN(C)S(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248979	0	48	-1.0	-57.15	385.42	6.79	-50.36
CN(C1CCOCC1)S(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248980	0	50	-1.0	-38.96	380.60	5.59	-33.37
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)N1CC2CCC1C2	REAL300017248981	0	47	-1.0	-56.70	362.10	7.57	-49.13
CCN1N=C(C)C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])=C1C	REAL300017248982	0	50	-1.0	-44.90	398.40	7.22	-37.68
CC(C)N1C=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C=N1	REAL300017248983	0	47	-1.0	-44.94	387.46	6.48	-38.46
CC(C)CN1C=NC(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300017248984	0	50	-1.0	-46.47	407.22	8.44	-38.03
CC(C)N1C=NC(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300017248985	0	47	-1.0	-47.63	388.12	7.85	-39.78
CC(C)C1=NC(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])=CN1	REAL300017248986	0	47	-1.0	-50.78	381.00	7.02	-43.76
CC(C)(C)C1=CC=CC=C1S(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248987	0	53	-1.0	-44.36	394.38	10.17	-34.19
CC1(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])CC1	REAL300017248988	0	41	-1.0	-60.26	317.97	6.74	-53.52
CC1=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C(N)=NO1	REAL300017248989	0	42	-1.0	-45.15	345.64	4.56	-40.59
CC1=C(S(=O)(=O)[N-][C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C(N)=NO1	REAL300017248989	1	41	-2.0	-110.55	354.36	4.54	-106.01
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)C1=CNC2=CC=CC(F)=C12	REAL300017248990	0	45	-1.0	-61.34	378.86	7.85	-53.49
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)C1=C2N=CSC2=CC=C1	REAL300017248991	0	43	-1.0	-47.04	365.31	7.35	-39.69
CC1=CC=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C=N1	REAL300017248992	0	43	-1.0	-42.93	359.02	6.26	-36.67
CC1=CC=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C(Cl)=N1	REAL300017248993	0	43	-1.0	-54.40	370.68	7.09	-47.31
N#CC1=CC(F)=CC=C1CS(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248994	0	45	-1.0	-46.46	389.41	8.51	-37.95
O=C([O-])C[C@H](CCC1=CC=CC=C1)NS(=O)(=O)C1=CN=C(Cl)C(F)=C1	REAL300017248995	0	40	-1.0	-39.80	360.47	6.12	-33.68
COC1=NC=C(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])C=C1Cl	REAL300017248996	0	44	-1.0	-41.91	386.00	4.70	-37.21
CC(C)(C)CS(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248997	0	46	-1.0	-41.04	355.58	7.36	-33.68
CC1=CC(CS(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])=CC(C)=C1	REAL300017248998	0	50	-1.0	-44.88	406.81	9.54	-35.34
CC1=CC(F)=CC=C1CS(=O)(=O)N[C@@H](CCC1=CC=CC=C1)CC(=O)[O-]	REAL300017248999	0	47	-1.0	-40.63	386.42	8.84	-31.79
CC1CC(S(=O)(=O)N[C@@H](CCC2=CC=CC=C2)CC(=O)[O-])CCO1	REAL300017249000	0	48	-1.0	-58.66	359.30	5.95	-52.71
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017273151	0	33	-1.0	-55.34	289.84	3.32	-52.02
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017273152	0	33	-1.0	-33.08	305.13	3.10	-29.98
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017273153	0	33	-1.0	-40.58	302.94	3.74	-36.84
CC1=CC(Br)=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273154	0	33	-1.0	-38.56	292.10	2.85	-35.71
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273155	0	41	-1.0	-60.11	335.65	1.62	-58.49
CSC1=CC=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273156	0	34	-1.0	-44.24	290.15	3.61	-40.63
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273157	0	41	-1.0	-57.01	334.22	2.36	-54.65
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017273158	0	42	-1.0	-56.01	355.00	2.34	-53.67
COC1=C(F)C=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1[N+](=O)[O-]	REAL300017273159	0	36	-1.0	-46.78	320.31	3.25	-43.53
COC(=O)NC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1[N+](=O)[O-]	REAL300017273160	0	40	-1.0	-43.97	348.62	1.72	-42.25
COC(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C(OC)=C1	REAL300017273161	0	40	-1.0	-44.50	341.79	3.12	-41.38
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273162	0	33	-1.0	-36.85	296.36	3.97	-32.88
CC1=CC(C)=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1[N+](=O)[O-]	REAL300017273163	0	38	-1.0	-40.10	310.79	4.45	-35.65
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017273164	0	38	-1.0	-62.85	322.78	3.82	-59.03
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017273165	0	36	-1.0	-44.46	299.43	-0.31	-44.77
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C	REAL300017273166	0	40	-1.0	-44.44	338.89	2.95	-41.49
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017273167	0	35	-1.0	-55.01	305.87	2.65	-52.36
COC1=CC(F)=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C(F)=C1	REAL300017273168	0	34	-1.0	-56.20	293.04	2.00	-54.20
CCOC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C(C)=C1	REAL300017273169	0	40	-1.0	-41.66	318.17	3.51	-38.15
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273170	0	38	-1.0	-60.66	334.26	-1.38	-62.04
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CCS(C)(=O)=O	REAL300017273171	0	32	-1.0	-60.88	288.32	-2.51	-63.39
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273172	0	39	-1.0	-60.89	331.43	4.13	-56.76
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017273173	0	34	-1.0	-45.06	296.71	2.73	-42.33
CSC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1	REAL300017273174	0	34	-1.0	-53.98	297.78	3.47	-50.51
CCCOC(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1	REAL300017273175	0	42	-1.0	-52.90	355.72	4.83	-48.07
CCC(=O)NC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1	REAL300017273176	0	40	-1.0	-62.03	334.22	2.16	-59.87
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017273177	0	36	-1.0	-58.39	321.64	4.27	-54.12
CCN(CC1=CC=CC=C1)S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273178	0	41	-1.0	-44.65	326.09	4.39	-40.26
CCN1C=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)N=C1C	REAL300017273179	0	36	-1.0	-61.71	304.78	2.44	-59.27
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017273180	0	29	-1.0	-41.34	279.14	1.70	-39.64
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017273181	0	36	-1.0	-46.17	301.80	2.31	-43.86
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017273182	0	35	-1.0	-45.29	290.26	2.98	-42.31
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017273183	0	42	-1.0	-55.91	354.10	4.50	-51.41
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017273184	0	30	-1.0	-46.11	270.48	2.79	-43.32
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017273185	0	30	-1.0	-41.05	285.54	3.36	-37.69
CC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1C(F)(F)F	REAL300017273186	0	36	-1.0	-41.16	305.37	3.41	-37.75
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017273187	0	36	-1.0	-50.48	327.20	3.98	-46.50
CC1=NN(C)C2=NC=C(S(=O)(=O)N(C)C3(C(=O)[O-])COC3)C=C12	REAL300017273188	0	38	-1.0	-51.46	323.07	2.14	-49.32
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017273189	0	33	-1.0	-54.50	309.50	3.93	-50.57
CC1=NOC2=NC=C(S(=O)(=O)N(C)C3(C(=O)[O-])COC3)C=C12	REAL300017273190	0	34	-1.0	-52.46	297.41	-0.61	-53.07
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017273191	0	39	-1.0	-56.60	339.16	5.30	-51.30
COCC1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273192	0	37	-1.0	-55.80	312.71	2.18	-53.62
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017273193	0	32	-1.0	-38.30	298.01	3.88	-34.42
COC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C(C(=O)OC)S1	REAL300017273194	0	39	-1.0	-44.13	349.40	3.39	-40.74
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273195	0	36	-1.0	-42.70	301.67	3.41	-39.29
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017273196	0	33	-1.0	-57.60	296.37	3.71	-53.89
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017273197	0	42	-1.0	-68.27	355.11	1.07	-67.20
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017273198	0	37	-1.0	-56.22	328.89	3.07	-53.15
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017273199	0	30	-1.0	-38.93	288.87	3.76	-35.17
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C	REAL300017273200	0	38	-1.0	-52.27	327.05	-0.04	-52.31
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273201	0	35	-2.0	-96.91	303.15	3.88	-93.03
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017273202	0	32	-2.0	-109.59	301.40	3.47	-106.12
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017273203	0	39	-2.0	-94.81	342.49	1.60	-93.21
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273204	0	40	-2.0	-99.42	346.97	4.26	-95.16
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273205	0	39	-2.0	-99.92	337.75	3.77	-96.15
COC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1CC(=O)[O-]	REAL300017273206	0	39	-2.0	-108.22	337.74	2.74	-105.48
CC1=CC(C)=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1C(=O)[O-]	REAL300017273207	0	38	-2.0	-102.48	310.91	4.36	-98.12
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273208	0	36	-2.0	-102.71	306.57	1.92	-100.79
COC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CC(C(=O)[O-])=C1OC	REAL300017273209	0	40	-2.0	-102.67	343.56	2.80	-99.87
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017273210	0	43	-2.0	-94.45	363.48	4.02	-90.43
CCOC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1C(=O)[O-]	REAL300017273211	0	39	-2.0	-122.06	336.17	3.57	-118.49
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017273212	0	29	-2.0	-98.05	284.69	1.79	-96.26
CC1=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C(C(=O)[O-])O1	REAL300017273213	0	32	-2.0	-100.65	288.85	2.33	-98.32
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017273214	0	38	-2.0	-116.43	328.26	2.81	-113.62
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017273215	0	42	-2.0	-93.73	367.02	3.85	-89.88
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017273216	0	36	-2.0	-97.05	334.28	3.42	-93.63
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CC=C1OCC(=O)[O-]	REAL300017273217	0	39	-2.0	-97.90	338.46	3.59	-94.31
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CC=C1OCCCC(=O)[O-]	REAL300017273218	0	45	-2.0	-94.74	380.91	4.52	-90.22
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017273219	0	32	-2.0	-94.23	312.92	3.83	-90.40
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017273220	0	32	-2.0	-93.29	311.09	4.15	-89.14
CC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C(C)=C1C(=O)[O-]	REAL300017273221	0	38	-2.0	-112.96	316.03	4.46	-108.50
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273222	0	35	-2.0	-98.36	295.10	3.85	-94.51
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017273223	0	32	-2.0	-105.63	306.45	3.60	-102.03
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017273224	0	32	-2.0	-104.20	291.56	3.05	-101.15
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017273225	0	32	-2.0	-95.30	295.94	3.68	-91.62
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017273226	0	32	-2.0	-104.65	291.53	2.64	-102.01
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273227	0	35	-2.0	-97.76	311.93	4.28	-93.48
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017273228	0	32	-2.0	-95.79	305.95	3.51	-92.28
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017273229	0	32	-2.0	-93.38	303.61	3.43	-89.95
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1F	REAL300017273230	0	35	-2.0	-98.98	313.13	3.90	-95.08
CCOC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CC=C1F	REAL300017273231	0	39	-1.0	-42.51	339.76	3.64	-38.87
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017273232	0	38	-1.0	-59.33	323.99	3.40	-55.93
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017273233	0	30	-1.0	-39.12	273.98	3.19	-35.93
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273234	0	49	-1.0	-60.24	382.96	6.28	-53.96
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017273235	0	33	-1.0	-56.03	309.92	4.16	-51.87
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017273236	0	31	-1.0	-39.10	288.32	3.52	-35.58
CC(=O)NC1=CC(F)=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1Cl	REAL300017273237	0	37	-1.0	-49.55	334.12	2.23	-47.32
CC1CC2=CC(S(=O)(=O)N(C)C3(C(=O)[O-])COC3)=CC=C2O1	REAL300017273238	0	38	-1.0	-43.07	315.89	2.65	-40.42
COC1=CC(Cl)=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1Cl	REAL300017273239	0	34	-1.0	-39.38	313.11	2.98	-36.40
CCC1=CC=CC(CC)=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273240	0	42	-1.0	-43.39	300.24	4.64	-38.75
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273241	0	42	-1.0	-51.42	330.61	0.87	-50.55
COC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CS1	REAL300017273242	0	33	-1.0	-41.78	311.12	1.88	-39.90
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273243	0	39	-1.0	-42.11	334.08	4.33	-37.78
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017273244	0	41	-1.0	-53.94	362.93	5.67	-48.27
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017273245	0	36	-1.0	-51.59	320.75	3.91	-47.68
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017273246	0	36	-1.0	-50.15	337.48	4.42	-45.73
COC(=O)C1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1C	REAL300017273247	0	39	-1.0	-45.88	314.70	3.78	-42.10
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017273248	0	32	-1.0	-49.94	306.26	3.71	-46.23
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273249	0	34	-1.0	-45.30	313.45	2.86	-42.44
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273250	0	42	-1.0	-52.06	323.47	2.62	-49.44
CCOC(=O)N1CCC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)CC1	REAL300017273251	0	44	-1.0	-40.90	351.72	3.19	-37.71
CC1=NC(C2=CC=C(S(=O)(=O)N(C)C3(C(=O)[O-])COC3)C=C2)=CO1	REAL300017273252	0	39	-1.0	-59.18	333.98	1.52	-57.66
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017273253	0	29	-1.0	-46.55	283.84	1.44	-45.11
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017273254	0	33	-1.0	-52.08	290.96	2.73	-49.35
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017273255	0	33	-1.0	-42.43	284.86	0.70	-41.73
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN=C2CCCN12	REAL300017273256	0	34	-1.0	-56.31	285.21	1.61	-54.70
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017273257	0	38	-1.0	-54.52	310.47	3.05	-51.47
COC1=CC=C(Cl)C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273258	0	34	-1.0	-42.59	297.06	2.42	-40.17
COC(=O)C1=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C2=CC=CC=C2S1	REAL300017273259	0	39	-1.0	-44.50	322.09	5.04	-39.46
COC(=O)CC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1	REAL300017273260	0	39	-1.0	-60.18	334.56	3.90	-56.28
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017273261	0	37	-1.0	-45.86	299.27	3.87	-41.99
CC1=CC=C(N2C=C(S(=O)(=O)N(C)C3(C(=O)[O-])COC3)C=N2)C=C1	REAL300017273262	0	40	-1.0	-54.54	340.20	4.11	-50.43
CN(C1(C(=O)[O-])COC1)S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017273263	0	48	-1.0	-57.66	389.75	4.46	-53.20
CN(C1(C(=O)[O-])COC1)S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017273264	0	48	-1.0	-44.24	392.47	4.42	-39.82
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017273265	0	45	-1.0	-55.87	379.22	3.72	-52.15
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)S1	REAL300017273266	0	32	-1.0	-45.92	296.82	2.52	-43.40
CC(=O)N1CCC2=CC=C(S(=O)(=O)N(C)C3(C(=O)[O-])COC3)C=C21	REAL300017273267	0	41	-1.0	-50.96	329.00	2.50	-48.46
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017273268	0	30	-1.0	-41.64	284.65	3.63	-38.01
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017273269	0	30	-1.0	-35.85	285.71	2.56	-33.29
COC1=CC(C)=CC(C)=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273270	0	40	-1.0	-59.48	313.84	4.04	-55.44
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CC=C1C#N	REAL300017273271	0	34	-1.0	-51.38	296.66	3.31	-48.07
COC(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1F	REAL300017273272	0	36	-1.0	-40.61	317.77	2.72	-37.89
COC1=CC=C(Cl)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273273	0	34	-1.0	-42.17	303.88	2.93	-39.24
COC1=CC=C(C)C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273274	0	37	-1.0	-42.11	295.13	2.55	-39.56
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017273275	0	31	-1.0	-35.85	299.08	2.94	-32.91
COC1=CC(C)=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1Cl	REAL300017273276	0	37	-1.0	-40.34	314.86	3.15	-37.19
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)S1	REAL300017273277	0	36	-1.0	-45.15	333.73	3.07	-42.08
CC(=O)NC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1F	REAL300017273278	0	37	-1.0	-46.02	310.83	1.30	-44.72
COC1=CC(Cl)=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1OC	REAL300017273279	0	38	-1.0	-42.09	326.25	2.35	-39.74
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017273280	0	34	-1.0	-43.49	304.11	1.68	-41.81
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017273281	0	33	-1.0	-47.65	301.09	3.49	-44.16
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1C	REAL300017273282	0	41	-1.0	-55.97	349.54	-0.49	-56.46
CCOC(=O)C1=CC2=CC(S(=O)(=O)N(C)C3(C(=O)[O-])COC3)=CC=C2S1	REAL300017273283	0	42	-1.0	-40.99	371.81	5.02	-35.97
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC(CC#N)=C1	REAL300017273284	0	34	-1.0	-60.02	299.91	3.62	-56.40
COC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C(Br)=C1	REAL300017273285	0	34	-1.0	-40.95	299.27	2.52	-38.43
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017273286	0	35	-1.0	-57.70	314.50	-1.93	-59.63
CC1=CC2=C(C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1)OCO2	REAL300017273287	0	36	-1.0	-41.82	295.38	1.96	-39.86
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273288	0	36	-1.0	-47.55	309.31	3.80	-43.75
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017273289	0	30	-1.0	-38.87	284.37	3.63	-35.24
CC1=CC(F)=CC(C)=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273290	0	36	-1.0	-43.33	279.26	3.79	-39.54
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017273291	0	30	-1.0	-38.60	286.47	3.72	-34.88
COC1=CC2=C(C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1)OCC(=O)N2	REAL300017273292	0	40	-1.0	-44.74	337.78	-0.34	-45.08
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C#N)S1	REAL300017273293	0	28	-1.0	-48.25	270.07	1.68	-46.57
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017273294	0	31	-1.0	-47.18	283.46	0.99	-46.19
COC1=CN=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273295	0	33	-1.0	-52.79	281.34	-0.13	-52.92
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017273296	0	30	-1.0	-44.40	284.79	3.34	-41.06
COC(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1OC	REAL300017273297	0	40	-1.0	-44.08	340.33	2.72	-41.36
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017273298	0	34	-1.0	-56.26	308.03	-0.29	-56.55
CCOC1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273299	0	37	-1.0	-56.71	309.17	2.69	-54.02
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL300017273300	0	41	-1.0	-48.97	331.97	4.29	-44.68
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017273301	0	34	-1.0	-35.84	315.44	3.22	-32.62
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017273302	0	32	-2.0	-94.34	308.48	4.07	-90.27
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273303	0	36	-2.0	-104.18	315.33	3.02	-101.16
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017273304	0	33	-2.0	-106.26	295.64	0.63	-105.63
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017273305	0	36	-2.0	-99.56	317.51	4.31	-95.25
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017273306	0	32	-2.0	-96.93	298.16	3.75	-93.18
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017273307	0	38	-2.0	-99.34	329.65	4.60	-94.74
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017273308	0	32	-2.0	-97.77	292.63	3.29	-94.48
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017273309	0	35	-2.0	-102.02	308.25	3.80	-98.22
COC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1C(=O)[O-]	REAL300017273310	0	36	-2.0	-112.67	314.05	2.64	-110.03
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017273311	0	36	-2.0	-98.78	317.14	3.30	-95.48
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017273312	0	36	-2.0	-99.63	324.40	2.95	-96.68
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017273313	0	32	-2.0	-96.91	292.61	3.30	-93.61
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017273314	0	32	-2.0	-100.87	299.56	3.00	-97.87
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273315	0	35	-2.0	-115.05	312.46	3.88	-111.17
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017273316	0	40	-2.0	-98.06	349.77	4.42	-93.64
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017273317	0	32	-2.0	-92.84	298.91	3.36	-89.48
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CC(C(=O)[O-])=C1C	REAL300017273318	0	38	-2.0	-103.84	317.78	4.01	-99.83
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017273319	0	34	-2.0	-98.64	313.35	3.65	-94.99
COC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C(Cl)C=C1C(=O)[O-]	REAL300017273320	0	36	-2.0	-100.53	323.18	3.76	-96.77
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017273321	0	32	-2.0	-99.96	303.27	3.10	-96.86
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CC(C(=O)[O-])=C1F	REAL300017273322	0	35	-2.0	-113.55	310.00	3.63	-109.92
CC1=CC(F)=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1C(=O)[O-]	REAL300017273323	0	35	-2.0	-100.01	312.52	3.91	-96.10
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1Cl	REAL300017273324	0	35	-2.0	-98.41	314.69	4.23	-94.18
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CC(C(=O)[O-])=C1Cl	REAL300017273325	0	35	-2.0	-111.36	316.38	3.94	-107.42
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273326	0	35	-2.0	-100.94	309.22	4.16	-96.78
COC1=CC(Cl)=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1C(=O)[O-]	REAL300017273327	0	36	-2.0	-102.70	323.22	3.72	-98.98
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017273328	0	36	-2.0	-96.46	332.04	3.50	-92.96
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017273329	0	34	-2.0	-94.82	307.85	4.82	-90.00
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017273330	0	29	-2.0	-96.88	279.38	1.88	-95.00
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017273331	0	35	-2.0	-110.87	308.28	3.80	-107.07
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017273332	0	34	-2.0	-99.23	309.66	3.90	-95.33
CC1=CC(C)=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C(C)=C1CC(=O)[O-]	REAL300017273333	0	44	-2.0	-107.29	335.95	5.71	-101.58
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017273334	0	34	-2.0	-114.14	301.52	5.08	-109.06
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1	REAL300017273335	0	41	-2.0	-102.71	341.63	5.06	-97.65
CC1=C(Cl)C=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1C(=O)[O-]	REAL300017273336	0	35	-2.0	-96.40	314.85	3.90	-92.50
CC1=C(F)C=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1C(=O)[O-]	REAL300017273337	0	35	-2.0	-95.38	306.18	3.52	-91.86
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017273338	0	38	-2.0	-107.79	327.22	5.15	-102.64
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017273339	0	31	-1.0	-46.29	287.21	3.34	-42.95
CC1=CC=C(C#N)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273340	0	34	-1.0	-39.05	286.36	3.63	-35.42
COC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1C(=O)N(C)C	REAL300017273341	0	44	-1.0	-45.68	348.03	2.39	-43.29
CC1CC2=CC(S(=O)(=O)N(C)C3(C(=O)[O-])COC3)=CC(Cl)=C2O1	REAL300017273342	0	38	-1.0	-51.14	330.50	3.52	-47.62
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CC=C1[N+](=O)[O-]	REAL300017273343	0	35	-1.0	-48.99	303.14	3.63	-45.36
CC1=CC=C(Br)C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273344	0	33	-1.0	-41.92	291.20	3.87	-38.05
COC(=O)C1=COC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273345	0	33	-1.0	-53.11	299.18	1.15	-51.96
COC1=CC=CC=C1N1C=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=N1	REAL300017273346	0	41	-1.0	-56.03	345.90	3.06	-52.97
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017273347	0	32	-1.0	-53.09	288.73	1.83	-51.26
CC(=O)N(C)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1	REAL300017273348	0	40	-1.0	-59.70	324.69	2.59	-57.11
COC1=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)SC=C1	REAL300017273349	0	31	-1.0	-54.46	279.02	1.21	-53.25
CC(=O)NC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CC=C1C	REAL300017273350	0	40	-1.0	-63.22	330.71	2.18	-61.04
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CCCC(F)(F)F	REAL300017273351	0	32	-1.0	-56.46	285.81	1.88	-54.58
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017273352	0	35	-1.0	-62.87	306.25	2.61	-60.26
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017273353	0	36	-1.0	-47.93	300.72	0.39	-47.54
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL300017273354	0	42	-1.0	-56.49	330.82	2.97	-53.52
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017273355	0	32	-1.0	-48.08	292.26	1.72	-46.36
CC1=CC=C(Cl)C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273356	0	33	-1.0	-42.40	289.01	3.78	-38.62
COC1=CC=CC(OC)=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273357	0	38	-1.0	-63.20	308.26	2.98	-60.22
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CN=C1Cl	REAL300017273358	0	32	-1.0	-50.59	287.40	1.58	-49.01
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017273359	0	36	-1.0	-54.75	308.06	1.47	-53.28
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017273360	0	29	-1.0	-36.33	286.00	1.92	-34.41
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL300017273361	0	39	-1.0	-50.08	331.70	3.84	-46.24
CC1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1C#N	REAL300017273362	0	34	-1.0	-46.96	291.74	3.43	-43.53
COC1=CC(OC)=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273363	0	38	-1.0	-55.93	315.77	1.02	-54.91
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017273364	0	31	-1.0	-39.38	288.46	3.51	-35.87
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C2C(=C1)N=CN2C	REAL300017273365	0	36	-1.0	-49.71	306.19	3.38	-46.33
CC1=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C2=NC=CC=C2C=C1	REAL300017273366	0	38	-1.0	-55.77	296.92	3.90	-51.87
CCC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1CC	REAL300017273367	0	42	-1.0	-40.94	326.45	4.16	-36.78
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273368	0	38	-1.0	-41.29	301.49	4.45	-36.84
CC1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1Cl	REAL300017273369	0	33	-1.0	-43.24	285.78	3.72	-39.52
COC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C(C)O1	REAL300017273370	0	36	-1.0	-40.88	315.27	2.20	-38.68
CC1=C(C)SC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273371	0	33	-1.0	-50.28	291.67	2.58	-47.70
CC1=CC=CC(F)=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273372	0	33	-1.0	-53.50	262.80	3.19	-50.31
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(Cl)=CN=C1N	REAL300017273373	0	31	-1.0	-39.43	277.27	0.54	-38.89
CCC1=NC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)S1	REAL300017273374	0	32	-1.0	-48.12	287.71	0.71	-47.41
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017273375	0	36	-1.0	-61.06	311.13	4.03	-57.03
COC(=O)C1=NSC=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273376	0	32	-1.0	-46.33	287.00	1.05	-45.28
COC(=O)C1=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)SC=N1	REAL300017273377	0	32	-1.0	-51.40	289.31	0.23	-51.17
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CC(C)=C1F	REAL300017273378	0	36	-1.0	-50.69	303.67	3.74	-46.95
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017273379	0	38	-1.0	-61.67	316.36	0.88	-60.79
CN(C1(C(=O)[O-])COC1)S(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017273380	0	41	-1.0	-53.73	321.15	0.44	-53.29
COC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CN1C	REAL300017273381	0	37	-1.0	-55.31	319.36	2.41	-52.90
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017273382	0	29	-1.0	-49.22	268.52	1.11	-48.11
CC1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1F	REAL300017273383	0	33	-1.0	-46.07	284.12	3.35	-42.72
CC(C)C(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1	REAL300017273384	0	41	-1.0	-56.02	340.20	4.29	-51.73
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017273385	0	33	-1.0	-56.01	304.93	3.82	-52.19
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017273386	0	33	-1.0	-56.79	305.48	3.83	-52.96
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017273387	0	30	-1.0	-56.17	270.96	3.17	-53.00
CC1=CC(F)=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273388	0	33	-1.0	-41.46	277.07	2.31	-39.15
COC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CN=C1Cl	REAL300017273389	0	33	-1.0	-49.56	297.59	0.31	-49.25
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL300017273390	0	34	-1.0	-58.60	309.03	3.69	-54.91
COC(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=N1	REAL300017273391	0	35	-1.0	-49.63	308.43	1.30	-48.33
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017273392	0	29	-1.0	-51.68	277.66	1.74	-49.94
COCC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1	REAL300017273393	0	37	-1.0	-55.12	312.67	2.18	-52.94
COC1=CC(C#N)=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273394	0	35	-1.0	-41.37	307.85	2.86	-38.51
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273395	0	36	-1.0	-54.13	328.21	3.59	-50.54
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017273396	0	33	-1.0	-39.10	299.27	0.62	-38.48
CCOC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=N1	REAL300017273397	0	36	-1.0	-50.24	305.79	0.02	-50.22
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300017273398	0	39	-1.0	-67.57	342.64	0.66	-66.91
CC(=O)NC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CC=C1F	REAL300017273399	0	37	-1.0	-58.57	314.42	1.37	-57.20
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N(C)C3(C(=O)[O-])COC3)C=C21	REAL300017273400	0	44	-1.0	-58.81	345.37	3.96	-54.85
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017273401	0	33	-1.0	-45.03	285.28	1.32	-43.71
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273402	0	36	-1.0	-37.65	304.73	4.27	-33.38
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273403	0	40	-1.0	-53.49	347.81	-0.05	-53.54
CC(=O)N1CCC2=CC=C(S(=O)(=O)N(C)C3(C(=O)[O-])COC3)C=C2CC1	REAL300017273404	0	47	-1.0	-57.25	367.10	4.34	-52.91
COC(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1C(F)(F)F	REAL300017273405	0	39	-1.0	-54.58	341.63	3.88	-50.70
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273406	0	39	-1.0	-41.85	327.82	5.04	-36.81
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017273407	0	33	-1.0	-43.29	292.68	3.98	-39.31
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017273408	0	33	-1.0	-50.40	303.59	4.46	-45.94
COCCNC(=O)C1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273409	0	44	-1.0	-65.57	369.35	0.67	-64.90
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273410	0	43	-1.0	-46.34	363.53	4.04	-42.30
CCOC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CC=C1C	REAL300017273411	0	42	-1.0	-51.51	347.33	4.65	-46.86
CCOC(=O)CC1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273412	0	42	-1.0	-58.98	356.46	4.82	-54.16
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1OC	REAL300017273413	0	41	-1.0	-51.72	353.23	1.96	-49.76
CCOC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C(F)C=C1C	REAL300017273414	0	42	-1.0	-42.21	357.00	4.82	-37.39
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017273415	0	36	-1.0	-55.94	321.86	4.54	-51.40
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273416	0	39	-1.0	-44.23	341.00	4.28	-39.95
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017273417	0	40	-1.0	-57.19	331.83	5.89	-51.30
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1	REAL300017273418	0	44	-1.0	-55.77	376.76	0.24	-55.53
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CC1=CC=CC=C1Br	REAL300017273419	0	33	-1.0	-56.99	299.59	3.82	-53.17
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CN1C	REAL300017273420	0	42	-1.0	-53.55	360.20	3.49	-50.06
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017273421	0	34	-1.0	-57.07	304.26	3.24	-53.83
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017273422	0	33	-1.0	-53.90	289.81	3.32	-50.58
CC1=NC(Cl)=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273423	0	32	-1.0	-39.79	278.88	1.89	-37.90
CC1=NC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C(Br)N1C	REAL300017273424	0	33	-1.0	-54.86	299.71	2.53	-52.33
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017273425	0	31	-1.0	-50.23	280.14	1.27	-48.96
COC(=O)C(C)(C)CS(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273426	0	38	-1.0	-51.81	309.75	2.16	-49.65
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273427	0	43	-1.0	-66.70	351.03	3.31	-63.39
COC(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C(F)=C1	REAL300017273428	0	36	-1.0	-42.33	318.93	3.40	-38.93
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273429	0	41	-1.0	-50.09	358.51	1.92	-48.17
CC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1C(=O)OC(C)C	REAL300017273430	0	45	-1.0	-52.47	369.45	5.20	-47.27
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1	REAL300017273431	0	42	-1.0	-57.94	361.28	1.67	-56.27
COC(=O)C1(CS(=O)(=O)N(C)C2(C(=O)[O-])COC2)CCCC1	REAL300017273432	0	42	-1.0	-52.29	329.90	3.44	-48.85
COCC1=CC(Cl)=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273433	0	37	-1.0	-52.49	328.57	2.66	-49.83
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CC=C1C(F)(F)F	REAL300017273434	0	36	-1.0	-36.26	305.05	3.37	-32.89
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017273435	0	41	-1.0	-52.03	363.73	5.82	-46.21
COC(=O)CC1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273436	0	39	-1.0	-59.20	334.60	3.90	-55.30
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CC12CCC(CC1)C2	REAL300017273437	0	40	-1.0	-56.51	309.03	3.59	-52.92
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CCC1=CC=CC=C1Br	REAL300017273438	0	36	-1.0	-56.41	320.27	4.52	-51.89
COC(=O)C1(CS(=O)(=O)N(C)C2(C(=O)[O-])COC2)CCC1	REAL300017273439	0	39	-1.0	-61.42	319.17	2.68	-58.74
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017273440	0	30	-1.0	-47.30	290.13	2.33	-44.97
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273441	0	43	-1.0	-55.73	366.62	2.79	-52.94
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273442	0	46	-1.0	-55.26	388.48	3.72	-51.54
COC(=O)C1(CS(=O)(=O)N(C)C2(C(=O)[O-])COC2)CCCCC1	REAL300017273443	0	45	-1.0	-55.76	338.28	4.61	-51.15
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273444	0	38	-1.0	-60.74	322.86	3.25	-57.49
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300017273445	0	32	-1.0	-59.87	286.45	1.72	-58.15
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CNC2=CC=CC=C12	REAL300017273446	0	34	-1.0	-47.96	292.71	2.60	-45.36
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1	REAL300017273447	0	43	-1.0	-59.25	356.52	6.26	-52.99
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017273448	0	33	-1.0	-55.23	315.14	4.24	-50.99
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017273449	0	33	-1.0	-55.74	306.01	3.83	-51.91
COC1=CC=C(Br)C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1F	REAL300017273450	0	34	-1.0	-43.91	296.33	1.90	-42.01
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273451	0	40	-1.0	-55.77	334.28	4.75	-51.02
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CCC(C)(C)C1CC1	REAL300017273452	0	42	-1.0	-55.14	323.09	4.03	-51.11
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017273453	0	34	-1.0	-46.09	305.40	3.70	-42.39
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CCCC(C)(F)F	REAL300017273454	0	35	-1.0	-58.59	300.30	2.41	-56.18
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CCCC1=CC=CC=C1	REAL300017273455	0	39	-1.0	-56.07	327.58	4.52	-51.55
CC1=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C(C(N)=O)O1	REAL300017273456	0	34	-1.0	-42.49	296.95	-1.75	-44.24
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1OC	REAL300017273457	0	43	-2.0	-107.23	365.67	3.32	-103.91
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273458	0	36	-2.0	-99.56	315.55	2.98	-96.58
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017273459	0	32	-2.0	-114.18	290.78	3.25	-110.93
CCCC1=CC=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273460	0	39	-1.0	-52.09	313.93	5.05	-47.04
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017273461	0	39	-1.0	-57.15	322.98	2.96	-54.19
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CSC=C1C(F)F	REAL300017273462	0	30	-1.0	-51.04	278.71	2.50	-48.54
CN(C1(C(=O)[O-])COC1)S(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017273463	0	36	-1.0	-56.62	311.54	4.09	-52.53
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273464	0	46	-1.0	-45.58	363.20	4.85	-40.73
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017273465	0	35	-1.0	-48.28	290.67	2.97	-45.31
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N(C)C3(C(=O)[O-])COC3)=CC=C21	REAL300017273466	0	50	-1.0	-56.01	378.76	4.71	-51.30
COC(=O)C1=CN(C)C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273467	0	37	-1.0	-56.27	315.40	2.13	-54.14
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1	REAL300017273468	0	44	-1.0	-39.57	345.08	1.56	-38.01
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017273469	0	45	-1.0	-50.68	360.50	4.10	-46.58
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N(C)C3(C(=O)[O-])COC3)C=C21	REAL300017273470	0	44	-1.0	-50.79	350.65	3.38	-47.41
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017273471	0	37	-1.0	-52.22	307.54	2.08	-50.14
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=NN1C1CCC1	REAL300017273472	0	37	-1.0	-46.72	304.64	2.10	-44.62
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017273473	0	40	-1.0	-45.75	323.00	2.53	-43.22
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017273474	0	34	-3.0	-174.59	314.48	3.59	-171.00
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273475	0	36	-2.0	-109.34	314.05	2.41	-106.93
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017273476	0	32	-3.0	-188.21	293.31	1.82	-186.39
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017273476	1	33	-2.0	-97.87	294.98	1.05	-96.82
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017273477	0	31	-2.0	-105.65	280.96	0.87	-104.78
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273478	0	35	-2.0	-102.30	302.31	3.90	-98.40
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017273479	0	29	-2.0	-95.96	287.63	2.21	-93.75
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017273480	0	36	-1.0	-49.92	324.53	3.02	-46.90
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017273481	0	36	-1.0	-55.42	308.31	-0.28	-55.70
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C(Br)C=CO1	REAL300017273482	0	27	-1.0	-51.97	257.82	1.07	-50.90
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN=C2CCCCN12	REAL300017273483	0	37	-1.0	-51.22	301.88	2.62	-48.60
COC1=C(F)C=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1F	REAL300017273484	0	34	-1.0	-38.98	297.54	1.88	-37.10
COC1=CC(F)=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1F	REAL300017273485	0	34	-1.0	-41.26	300.11	2.07	-39.19
CCCCCOC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1C(C)C	REAL300017273486	0	55	-1.0	-40.25	426.64	6.59	-33.66
COC1=CC(C(C)C)=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1C	REAL300017273487	0	46	-1.0	-51.70	354.68	3.74	-47.96
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273488	0	40	-1.0	-52.87	331.70	3.63	-49.24
CC1=CSC(C)=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273489	0	33	-1.0	-39.94	268.10	3.00	-36.94
CC1CC2=CC=CC(S(=O)(=O)N(C)C3(C(=O)[O-])COC3)=C2O1	REAL300017273490	0	38	-1.0	-47.06	316.10	3.27	-43.79
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN=C(C(C)(C)C)S1	REAL300017273491	0	38	-1.0	-48.32	326.38	1.79	-46.53
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1	REAL300017273492	0	38	-1.0	-60.00	325.84	4.66	-55.34
COC1=C(F)C=CC(F)=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273493	0	34	-1.0	-48.35	284.20	2.27	-46.08
CC1=C(Br)C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C(C)S1	REAL300017273494	0	33	-1.0	-43.40	299.60	3.19	-40.21
CC1=CC(Cl)=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C(Br)=C1	REAL300017273495	0	33	-1.0	-53.60	294.98	4.22	-49.38
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)N(C)C3(C(=O)[O-])COC3)C=C21	REAL300017273496	0	47	-1.0	-64.81	366.58	4.46	-60.35
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017273497	0	36	-1.0	-53.39	302.90	3.29	-50.10
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N(C)C3(C(=O)[O-])COC3)C=C21	REAL300017273498	0	44	-1.0	-64.35	347.86	3.60	-60.75
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CSC=C1Cl	REAL300017273499	0	27	-1.0	-40.24	262.33	2.10	-38.14
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(Br)=NN1C	REAL300017273500	0	30	-1.0	-40.47	278.21	0.76	-39.71
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017273501	0	32	-1.0	-49.12	290.90	1.60	-47.52
CC1=NN2C=CC=NC2=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273502	0	35	-1.0	-52.61	291.40	1.87	-50.74
CN(C1(C(=O)[O-])COC1)S(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1	REAL300017273503	0	39	-1.0	-49.41	302.20	2.21	-47.20
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017273504	0	34	-1.0	-45.16	313.97	3.22	-41.94
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC2=NON=C2C=C1	REAL300017273505	0	31	-1.0	-47.13	272.40	1.25	-45.88
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017273506	0	33	-1.0	-51.52	297.37	3.62	-47.90
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017273507	0	34	-1.0	-44.29	314.38	3.24	-41.05
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017273508	0	33	-1.0	-61.01	305.37	1.84	-59.17
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(C2CC2)=NN1C	REAL300017273509	0	37	-1.0	-46.44	309.91	1.92	-44.52
CC1=CC(C)=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C(C)=C1F	REAL300017273510	0	39	-1.0	-42.50	298.23	4.66	-37.84
COC1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1OC	REAL300017273511	0	38	-1.0	-51.79	311.84	1.92	-49.87
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017273512	0	39	-1.0	-58.84	325.00	-0.37	-59.21
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(Br)C(C#N)=C1	REAL300017273513	0	31	-1.0	-35.98	299.17	2.94	-33.04
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=COC2=CC=CC=C12	REAL300017273514	0	33	-1.0	-45.35	289.18	3.02	-42.33
COC1=CC=C(F)C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1OC	REAL300017273515	0	38	-1.0	-52.54	307.39	2.16	-50.38
COC(=O)C1=C(Br)OC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273516	0	33	-1.0	-46.77	319.88	1.71	-45.06
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN(C)N=C1C1CCCC1	REAL300017273517	0	43	-1.0	-50.38	342.11	2.73	-47.65
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C(C#N)SC2=CC=CC=C21	REAL300017273518	0	34	-1.0	-58.38	303.25	3.98	-54.40
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1	REAL300017273519	0	36	-2.0	-104.32	330.56	3.13	-101.19
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN(C)N=C1C1CC1	REAL300017273520	0	37	-1.0	-44.74	310.09	2.49	-42.25
CN(C(=O)CC1=C(Cl)C=CC=C1Cl)C1(C(=O)[O-])COC1	REAL300017273521	0	32	-1.0	-52.49	295.52	6.17	-46.32
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017273522	0	34	-1.0	-54.44	296.84	2.03	-52.41
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017273523	0	34	-1.0	-47.37	314.41	3.25	-44.12
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017273524	0	33	-1.0	-54.65	289.19	1.53	-53.12
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C2N=NN(C)C2=CC=C1	REAL300017273525	0	35	-1.0	-55.20	303.25	1.07	-54.13
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017273526	0	30	-2.0	-100.23	297.88	2.17	-98.06
CC1=CC(C)=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1Br	REAL300017273527	0	36	-1.0	-39.52	306.29	4.46	-35.06
CN(C1(C(=O)[O-])COC1)S(=O)(=O)N1CCCC(C)(C)C1	REAL300017273528	0	41	-1.0	-51.98	298.39	2.65	-49.33
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017273529	0	36	-1.0	-50.16	327.55	3.60	-46.56
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017273530	0	33	-1.0	-43.48	290.09	2.96	-40.52
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL300017273531	0	40	-1.0	-45.02	324.11	2.90	-42.12
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273532	0	48	-1.0	-52.22	365.64	5.64	-46.58
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017273533	0	36	-1.0	-33.50	320.50	3.67	-29.83
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C(Cl)SC=C1	REAL300017273534	0	27	-1.0	-39.54	263.33	2.17	-37.37
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017273535	0	40	-1.0	-55.26	332.16	2.96	-52.30
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017273536	0	34	-1.0	-56.57	299.78	3.47	-53.10
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017273537	0	41	-1.0	-43.12	357.20	5.50	-37.62
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(C)(C)C(N)=O)C=C1	REAL300017273538	0	43	-1.0	-62.46	347.39	0.85	-61.61
COC1=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C2=NC=CC=C2C=C1	REAL300017273539	0	39	-1.0	-68.12	321.65	3.55	-64.57
CCCC1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273540	0	39	-1.0	-54.68	322.03	4.67	-50.01
COC(=O)C1=NN(C)C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273541	0	36	-1.0	-44.44	312.50	1.07	-43.37
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(F)=CC=C1C#N	REAL300017273542	0	31	-1.0	-41.94	278.91	2.98	-38.96
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C2CCCC2=NN1C	REAL300017273543	0	37	-1.0	-51.82	294.08	1.61	-50.21
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017273544	0	34	-1.0	-46.50	314.09	3.81	-42.69
COC(=O)C1=CC2=CC=C(S(=O)(=O)N(C)C3(C(=O)[O-])COC3)C=C2C=C1	REAL300017273545	0	42	-1.0	-43.19	358.63	4.94	-38.25
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=NN1C(C)(C)C	REAL300017273546	0	39	-1.0	-46.39	300.26	2.11	-44.28
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN(C(C)(C)C)N=C1	REAL300017273547	0	39	-1.0	-54.75	322.75	2.03	-52.72
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CNN=C1C1CCC1	REAL300017273548	0	37	-1.0	-42.97	301.30	1.62	-41.35
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CN=C1C(F)(F)F	REAL300017273549	0	35	-1.0	-50.03	307.49	2.15	-47.88
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017273550	0	33	-1.0	-34.71	294.73	2.64	-32.07
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(CF)C=C1	REAL300017273551	0	33	-1.0	-55.26	285.60	3.27	-51.99
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017273552	0	30	-1.0	-51.79	285.05	2.77	-49.02
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017273553	0	30	-1.0	-37.56	296.52	2.26	-35.30
CN(C1(C(=O)[O-])COC1)S(=O)(=O)N1CCC(F)(F)CC1	REAL300017273554	0	35	-1.0	-51.29	283.24	1.44	-49.85
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017273555	0	33	-1.0	-47.64	308.66	3.85	-43.79
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017273556	0	33	-1.0	-59.50	283.19	3.80	-55.70
CCCC(=O)C1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273557	0	41	-1.0	-64.45	342.39	4.51	-59.94
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017273558	0	41	-1.0	-55.10	324.72	5.40	-49.70
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C	REAL300017273559	0	40	-1.0	-62.55	336.92	4.11	-58.44
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017273560	0	36	-1.0	-52.17	317.87	3.44	-48.73
CN(C1(C(=O)[O-])COC1)S(=O)(=O)N1CC2=CC=CC=C2C1	REAL300017273561	0	36	-1.0	-52.19	299.48	2.88	-49.31
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F	REAL300017273562	0	35	-1.0	-41.87	317.50	3.14	-38.73
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017273563	0	39	-1.0	-60.54	322.69	1.66	-58.88
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017273564	0	30	-1.0	-52.98	283.59	2.71	-50.27
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC(C2CC2)=C1	REAL300017273565	0	37	-1.0	-53.56	306.86	4.57	-48.99
COC1=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=CS1	REAL300017273566	0	31	-1.0	-42.98	281.39	1.08	-41.90
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017273567	0	33	-1.0	-50.56	293.28	4.00	-46.56
COC(=O)C1=C(C)SC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273568	0	36	-1.0	-47.39	323.60	2.51	-44.88
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017273569	0	37	-1.0	-44.79	313.41	4.84	-39.95
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017273570	0	40	-1.0	-42.86	322.41	3.22	-39.64
CCC(C)N1N=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273571	0	39	-1.0	-42.26	316.29	2.45	-39.81
CNC(=O)NC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1	REAL300017273572	0	39	-1.0	-59.67	328.74	-0.00	-59.67
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(S(C)(=O)=O)=CS1	REAL300017273573	0	33	-1.0	-56.89	311.51	-1.37	-58.26
CN(C1CCCCCC1)S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273574	0	44	-1.0	-55.00	322.06	3.10	-51.90
COC1=CC(F)=C(F)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273575	0	34	-1.0	-39.26	299.94	2.49	-36.77
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN(C)N=C1C1CCOCC1	REAL300017273576	0	44	-1.0	-50.39	353.81	1.07	-49.32
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC(C(C)(F)F)=C1	REAL300017273577	0	36	-1.0	-36.44	302.61	3.11	-33.33
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017273578	0	34	-1.0	-43.40	298.10	1.62	-41.78
CN(C1(C(=O)[O-])COC1)S(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017273579	0	45	-1.0	-50.07	355.55	4.78	-45.29
COC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)S1	REAL300017273580	0	31	-1.0	-48.84	282.49	0.63	-48.21
CC1=CC(C)=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C2=NC=CC=C12	REAL300017273581	0	41	-1.0	-65.75	319.64	4.70	-61.05
CN(C1(C(=O)[O-])COC1)S(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017273582	0	38	-1.0	-49.70	315.52	2.24	-47.46
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN(CCF)N=C1	REAL300017273583	0	33	-1.0	-51.88	290.31	1.10	-50.78
CCOCC1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273584	0	40	-1.0	-55.93	334.57	3.15	-52.78
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017273585	0	32	-2.0	-114.30	295.60	3.25	-111.05
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1	REAL300017273586	0	32	-2.0	-95.10	296.07	3.08	-92.02
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(C2=CC=CC=C2)=NN1C	REAL300017273587	0	40	-1.0	-45.44	336.76	3.74	-41.70
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017273588	0	43	-1.0	-53.49	344.59	3.26	-50.23
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017273589	0	41	-1.0	-52.83	346.17	5.15	-47.68
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC=C1CF	REAL300017273590	0	33	-1.0	-41.29	275.33	3.45	-37.84
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CC(C)=C1Br	REAL300017273591	0	36	-1.0	-51.20	314.33	4.14	-47.06
CCN1N=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1Cl	REAL300017273592	0	33	-1.0	-40.63	300.65	1.56	-39.07
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017273593	0	34	-1.0	-45.88	309.41	3.79	-42.09
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)N(C)C1(C(=O)[O-])COC1)=C2	REAL300017273594	0	36	-1.0	-48.24	343.61	3.39	-44.85
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017273595	0	30	-1.0	-53.03	284.87	3.35	-49.68
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017273596	0	32	-1.0	-43.63	299.74	1.95	-41.68
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017273597	0	35	-1.0	-61.03	309.20	3.47	-57.56
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017273598	0	35	-1.0	-48.09	307.31	3.48	-44.61
CC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C2=CC=CC=C12	REAL300017273599	0	39	-1.0	-46.97	312.81	5.38	-41.59
COC1=CC=C(Br)C(F)=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273600	0	34	-1.0	-60.31	308.38	3.36	-56.95
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017273601	0	37	-1.0	-56.64	315.52	2.82	-53.82
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)C(=O)N2C	REAL300017273602	0	44	-1.0	-40.75	358.39	3.55	-37.20
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017273603	0	30	-1.0	-41.64	286.23	3.28	-38.36
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)O1	REAL300017273604	0	36	-1.0	-57.77	324.91	-1.36	-59.13
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN(C)N=C1C1=CC=CC=C1	REAL300017273605	0	40	-1.0	-56.85	339.80	3.71	-53.14
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017273606	0	36	-1.0	-52.37	328.76	0.74	-51.63
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C=CC1=CC=C(F)C=C1	REAL300017273607	0	34	-1.0	-40.86	297.56	3.34	-37.52
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017273608	0	34	-1.0	-42.49	312.46	3.89	-38.60
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017273609	0	34	-1.0	-40.75	312.44	3.90	-36.85
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017273610	0	34	-1.0	-50.82	301.49	3.44	-47.38
COC(=O)C1CCCCN1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273611	0	41	-1.0	-59.50	315.74	3.04	-56.46
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C	REAL300017273612	0	52	-1.0	-44.73	387.95	6.21	-38.52
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1	REAL300017273613	0	33	-1.0	-36.87	303.98	2.86	-34.01
COC1=CC=C(C=C(C)S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1	REAL300017273614	0	41	-1.0	-53.62	334.28	3.45	-50.17
COC(=O)C=CC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1	REAL300017273615	0	40	-1.0	-56.61	344.26	4.35	-52.26
CCOC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=NN1	REAL300017273616	0	36	-1.0	-49.35	318.48	0.63	-48.72
CCOC(=O)C1=N[N-]C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273616	1	35	-2.0	-95.99	314.85	0.50	-95.49
CCOC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=N[N-]1	REAL300017273616	1	35	-2.0	-96.07	315.06	0.49	-95.58
COC1=CSC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1OC	REAL300017273617	0	35	-1.0	-49.49	307.50	0.85	-48.64
CN(C(=O)N1C[C@H]2CC[C@@](C)(C1)C2(C)C)C1(C(=O)[O-])COC1	REAL300017273618	0	47	-1.0	-59.09	317.55	6.58	-52.51
CN(C1(C(=O)[O-])COC1)S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL300017273619	0	42	-1.0	-52.62	318.05	2.44	-50.18
CN(CCC1=CC=CC=C1)S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273620	0	41	-1.0	-55.68	337.18	4.40	-51.28
CN(C(=O)N(C1=CC=CC=C1)C1=CC=CC=C1)C1(C(=O)[O-])COC1	REAL300017273621	0	41	-1.0	-58.16	320.38	8.28	-49.88
CN(C(=O)N1CCC(CC2=CC=CC=C2)CC1)C1(C(=O)[O-])COC1	REAL300017273622	0	47	-1.0	-55.02	354.28	8.02	-47.00
CN(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C1(C(=O)[O-])COC1	REAL300017273623	0	48	-1.0	-56.70	356.67	4.42	-52.28
COC(=O)C1CCN(C(=O)N(C)C2(C(=O)[O-])COC2)CC1	REAL300017273624	0	40	-1.0	-57.45	310.78	4.43	-53.02
CN(C(=O)N(C)C1(C(=O)[O-])COC1)C1CCS(=O)(=O)C1	REAL300017273625	0	37	-1.0	-61.51	292.80	0.78	-60.73
CN(C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C)C1(C(=O)[O-])COC1	REAL300017273626	0	49	-1.0	-58.02	368.87	5.56	-52.46
COC(=O)C1CN(C(=O)N(C)C2(C(=O)[O-])COC2)CCO1	REAL300017273627	0	38	-1.0	-54.18	302.01	2.49	-51.69
COC1=C(Br)C=CC(F)=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273628	0	34	-1.0	-50.23	293.14	3.12	-47.11
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017273629	0	34	-1.0	-47.24	303.07	2.69	-44.55
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017273630	0	34	-1.0	-42.41	299.56	1.56	-40.85
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL300017273631	0	36	-1.0	-46.39	298.45	2.05	-44.34
CC(=O)OC1CCN(C(=O)N(C)C2(C(=O)[O-])COC2)CC1	REAL300017273632	0	40	-1.0	-57.88	311.94	4.68	-53.20
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C2C(=C1)C=CN2C	REAL300017273633	0	37	-1.0	-58.85	310.40	4.17	-54.68
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017273634	0	33	-1.0	-55.65	292.05	3.82	-51.83
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017273635	0	39	-1.0	-51.70	336.48	2.95	-48.75
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017273636	0	27	-1.0	-43.58	283.76	2.29	-41.29
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL300017273637	0	30	-1.0	-40.45	279.26	0.73	-39.72
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273638	0	43	-1.0	-49.20	346.27	4.41	-44.79
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CC2=C1N(C)C(=O)C2(C)C	REAL300017273639	0	47	-1.0	-53.47	377.06	4.38	-49.09
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017273640	0	33	-1.0	-47.16	309.18	3.20	-43.96
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017273641	0	35	-1.0	-55.29	309.02	3.09	-52.20
COC(=O)[C@@H]1CCCN1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273642	0	38	-1.0	-62.56	309.74	1.90	-60.66
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017273643	0	41	-1.0	-43.69	336.45	4.77	-38.92
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC=C1C(C)(F)F	REAL300017273644	0	36	-1.0	-61.17	300.05	4.33	-56.84
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017273645	0	35	-1.0	-57.42	311.58	0.99	-56.43
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017273646	0	31	-1.0	-44.14	300.21	1.46	-42.68
CC(=O)OC1CCCN(C(=O)N(C)C2(C(=O)[O-])COC2)C1	REAL300017273647	0	40	-1.0	-66.38	308.50	4.77	-61.61
COCN1N=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273648	0	34	-1.0	-49.09	287.89	-1.94	-51.03
CC1=CC(Cl)=NC=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273649	0	32	-1.0	-38.51	281.81	1.92	-36.59
C=C(C)COC1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273650	0	41	-1.0	-57.47	341.49	4.09	-53.38
CCN1C=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C(C2CC2)=N1	REAL300017273651	0	40	-1.0	-46.04	334.49	3.29	-42.75
CC1=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C2=NSN=C2C=C1	REAL300017273652	0	34	-1.0	-58.84	291.43	1.56	-57.28
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017273653	0	36	-1.0	-41.11	320.71	4.80	-36.31
CC(=O)OC1CCN(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C1	REAL300017273654	0	38	-1.0	-51.12	317.35	1.41	-49.71
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017273655	0	40	-1.0	-52.73	347.62	6.36	-46.37
CCC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=CC=C1Br	REAL300017273656	0	36	-1.0	-50.70	315.80	4.30	-46.40
CC1=NN(C2CCCC2)C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273657	0	43	-1.0	-43.96	343.85	3.75	-40.21
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(Cl)=CS1	REAL300017273658	0	27	-1.0	-46.66	266.37	1.64	-45.02
COCCC1=CC=C(OC)C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273659	0	44	-1.0	-45.12	363.69	2.94	-42.18
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017273660	0	36	-1.0	-44.55	313.10	5.39	-39.16
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C2COCCC2=NN1C	REAL300017273661	0	38	-1.0	-45.63	308.56	-0.14	-45.77
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC=C1C1CC1	REAL300017273662	0	37	-1.0	-42.66	297.27	4.60	-38.06
CN(C1(C(=O)[O-])COC1)S(=O)(=O)N1CCC(C)(C)CC1	REAL300017273663	0	41	-1.0	-53.30	309.82	2.47	-50.83
CC(=O)OCC1CCN(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)CC1	REAL300017273664	0	44	-1.0	-53.50	351.78	3.16	-50.34
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273665	0	44	-1.0	-64.22	366.32	3.15	-61.07
CN(C1(C(=O)[O-])COC1)S(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017273666	0	40	-1.0	-57.39	313.78	-0.28	-57.67
COC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C(C)=N1	REAL300017273667	0	36	-1.0	-41.41	296.51	-0.02	-41.43
COC1=NC=C(C)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273668	0	36	-1.0	-45.81	305.77	0.42	-45.39
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017273669	0	45	-1.0	-53.74	360.42	2.86	-50.88
COC1=NC=C(Cl)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273670	0	33	-1.0	-41.62	301.08	0.27	-41.35
COC1=NC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1C	REAL300017273671	0	36	-1.0	-51.58	304.06	-0.24	-51.82
CC(C)CN1C=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=N1	REAL300017273672	0	39	-1.0	-54.76	321.16	2.45	-52.31
CC1=NN(C(C)C)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273673	0	39	-1.0	-44.81	321.60	2.43	-42.38
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017273674	0	29	-1.0	-49.70	285.54	1.13	-48.57
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C(C#N)C=CS1	REAL300017273675	0	28	-1.0	-51.81	266.87	1.47	-50.34
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017273676	0	34	-1.0	-51.60	323.12	4.70	-46.90
CC(C)N1N=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273677	0	36	-1.0	-46.38	300.70	1.41	-44.97
COC(=O)C1=NC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1C	REAL300017273678	0	38	-1.0	-50.91	323.48	1.65	-49.26
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL300017273679	0	33	-1.0	-60.13	299.90	4.66	-55.47
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=NN1CC1CC1	REAL300017273680	0	37	-1.0	-45.91	306.43	2.09	-43.82
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017273681	0	37	-1.0	-50.80	316.06	3.24	-47.56
COC1=NOC(CS(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273682	0	33	-1.0	-58.51	290.82	-1.16	-59.67
CC1=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=NN1C(C)C	REAL300017273683	0	39	-1.0	-43.19	320.00	2.35	-40.84
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017273684	0	37	-1.0	-54.23	316.44	4.60	-49.63
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CN=CC(C(F)F)=C1	REAL300017273685	0	32	-1.0	-55.90	286.00	1.51	-54.39
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C1	REAL300017273686	0	44	-1.0	-53.12	367.16	6.02	-47.10
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017273687	0	37	-1.0	-55.37	319.14	4.70	-50.67
CN(C(=O)N1CCC(C(F)(F)F)CC1)C1(C(=O)[O-])COC1	REAL300017273688	0	37	-1.0	-55.93	292.90	5.14	-50.79
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CNC2=CC(Cl)=CC=C21	REAL300017273689	0	34	-1.0	-45.07	309.41	3.11	-41.96
CN(C(=O)N1CC=C(Br)CC1)C1(C(=O)[O-])COC1	REAL300017273690	0	32	-1.0	-35.42	252.41	4.08	-31.34
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017273691	0	33	-1.0	-44.74	296.37	3.60	-41.14
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017273692	0	39	-2.0	-108.49	330.68	4.86	-103.63
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017273693	0	37	-1.0	-57.87	317.05	4.89	-52.98
CC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C(Cl)=C1Cl	REAL300017273694	0	33	-1.0	-42.44	301.57	4.17	-38.27
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017273695	0	34	-1.0	-41.57	310.17	2.53	-39.04
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017273696	0	37	-1.0	-45.94	318.32	4.17	-41.77
COC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C(C(F)F)=C1	REAL300017273697	0	37	-1.0	-51.53	312.97	2.98	-48.55
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])COC1	REAL300017273698	0	36	-1.0	-40.88	323.45	0.76	-40.12
CC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C2=NC=CC=C12	REAL300017273699	0	38	-1.0	-51.22	316.44	3.83	-47.39
CN(C(=O)N1CC(OCC2=CC=CC=C2)C1)C1(C(=O)[O-])COC1	REAL300017273700	0	42	-1.0	-57.32	340.74	5.36	-51.96
CN(C(=O)N1CC(NC(=O)OC(C)(C)C)C1)C1(C(=O)[O-])COC1	REAL300017273701	0	45	-1.0	-57.61	351.05	2.45	-55.16
CC(=O)OCC1CCN(C(=O)N(C)C2(C(=O)[O-])COC2)CC1	REAL300017273702	0	43	-1.0	-58.93	333.22	5.39	-53.54
COC(=O)C1CCCN(C(=O)N(C)C2(C(=O)[O-])COC2)C1	REAL300017273703	0	40	-1.0	-53.85	311.43	4.04	-49.81
CCC1=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C(C(=O)[O-])O1	REAL300017273704	0	35	-2.0	-108.43	307.83	2.68	-105.75
CN(C1(C(=O)[O-])COC1)S(=O)(=O)N1CCC(F)(F)C1	REAL300017273705	0	32	-1.0	-52.14	273.45	0.95	-51.19
CC1=CC=C(OC(C)C)C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)=C1	REAL300017273706	0	43	-1.0	-54.23	346.68	4.22	-50.01
CC1=C(S(=O)(=O)N(C)C2(C(=O)[O-])COC2)C=C(Cl)S1	REAL300017273707	0	30	-1.0	-37.07	279.40	2.97	-34.10
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21	REAL300017273708	0	37	-1.0	-44.92	331.32	3.61	-41.31
CN(C1(C(=O)[O-])COC1)S(=O)(=O)C1=C2CCCCN2N=C1	REAL300017273709	0	37	-1.0	-44.08	302.61	1.92	-42.16
CN1C=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)C=N1	REAL300017273710	0	44	-1.0	-57.76	366.10	1.34	-56.42
CC1=CC=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)C=C1	REAL300017273711	0	47	-1.0	-55.69	382.96	4.31	-51.38
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(C)(=O)=O)CC1	REAL300017273712	0	37	-1.0	-59.97	304.87	0.50	-59.47
CN(C)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273713	0	42	-1.0	-56.17	338.69	0.90	-55.27
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL300017273714	0	48	-1.0	-56.55	394.36	4.85	-51.70
CC1=NN(C)C(C)=C1S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273715	0	50	-1.0	-56.91	397.06	2.66	-54.25
CC1=NNC(C)=C1S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273716	0	47	-1.0	-56.70	375.48	1.39	-55.31
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CC2=CC=CC=C2)CC1	REAL300017273717	0	47	-1.0	-60.25	386.24	4.43	-55.82
COC1=CC=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)C=C1	REAL300017273718	0	48	-1.0	-55.90	391.03	2.91	-52.99
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL300017273719	0	44	-1.0	-54.74	367.94	3.68	-51.06
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CC=CC(F)=C2)CC1	REAL300017273720	0	44	-1.0	-56.58	368.86	3.74	-52.84
CC1=CC=CC(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)=C1	REAL300017273721	0	47	-1.0	-56.01	383.85	4.33	-51.68
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CC=CC=C2F)CC1	REAL300017273722	0	44	-1.0	-57.75	363.88	3.58	-54.17
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CC=CC(Cl)=C2)CC1	REAL300017273723	0	44	-1.0	-56.03	379.18	4.19	-51.84
CC1=CC=C(C)C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)=C1	REAL300017273724	0	50	-1.0	-55.38	387.53	4.61	-50.77
CC1=CC=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)C=C1C	REAL300017273725	0	50	-1.0	-56.06	400.86	4.86	-51.20
C=CCCCS(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273726	0	47	-1.0	-59.35	382.15	3.52	-55.83
CC1=CC(C)=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)S1	REAL300017273727	0	47	-1.0	-55.95	392.11	4.08	-51.87
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=C(F)C=CS2)CC1	REAL300017273728	0	41	-1.0	-56.77	359.08	2.78	-53.99
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CCC2CCOC2)CC1	REAL300017273729	0	51	-1.0	-60.47	402.04	2.17	-58.30
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL300017273730	0	47	-1.0	-61.63	386.86	3.60	-58.03
CC1=CC=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)C(C)=C1	REAL300017273731	0	50	-1.0	-55.35	387.51	4.60	-50.75
COC1=CC=CC=C1S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273732	0	48	-1.0	-57.82	385.61	3.52	-54.30
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CC=CC=C2Cl)CC1	REAL300017273733	0	44	-1.0	-54.28	368.86	3.98	-50.30
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CC=C(Cl)N=C2)CC1	REAL300017273734	0	43	-1.0	-54.88	374.31	2.30	-52.58
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CC=CC(C#N)=C2)CC1	REAL300017273735	0	45	-1.0	-59.80	383.28	4.07	-55.73
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CC=C(C#N)C=C2)CC1	REAL300017273736	0	45	-1.0	-57.30	382.36	4.01	-53.29
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CC=CC=C2C#N)CC1	REAL300017273737	0	45	-1.0	-59.30	370.79	3.61	-55.69
CC1=NOC(C)=C1S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273738	0	46	-1.0	-54.30	373.42	2.58	-51.72
CCC1=CC=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)C=C1	REAL300017273739	0	50	-1.0	-55.42	404.43	5.04	-50.38
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CC=C(Cl)C=C2)CC1	REAL300017273740	0	44	-1.0	-54.40	378.27	4.12	-50.28
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CC=CC=C2)CC1	REAL300017273741	0	44	-1.0	-56.04	361.54	3.60	-52.44
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CC=CS2)CC1	REAL300017273742	0	41	-1.0	-56.09	354.39	2.67	-53.42
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CCC2CCCC2)CC1	REAL300017273743	0	53	-1.0	-58.83	412.04	4.79	-54.04
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CCC2CCCCC2)CC1	REAL300017273744	0	56	-1.0	-58.78	428.53	5.37	-53.41
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CNN=C2Cl)CC1	REAL300017273745	0	41	-1.0	-58.18	354.44	0.25	-57.93
CC1=CSC(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)=C1	REAL300017273746	0	44	-1.0	-55.52	376.03	3.33	-52.19
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CCOCC2CC2)CC1	REAL300017273747	0	51	-1.0	-57.76	413.54	3.01	-54.75
COC1=CC=CC(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)=C1	REAL300017273748	0	48	-1.0	-57.65	391.94	2.97	-54.68
COC1=CC=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)C=N1	REAL300017273749	0	47	-1.0	-55.35	389.63	0.36	-54.99
CC1=CC=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)O1	REAL300017273750	0	44	-1.0	-56.59	367.04	2.48	-54.11
C=C(C)CS(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273751	0	44	-1.0	-58.76	360.68	2.61	-56.15
CCCS(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273752	0	43	-1.0	-58.95	347.84	2.17	-56.78
CC1=CC=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)S1	REAL300017273753	0	44	-1.0	-55.71	375.37	3.43	-52.28
CCCCS(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273754	0	46	-1.0	-58.92	369.34	2.95	-55.97
CCN(CC)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273755	0	48	-1.0	-56.35	376.81	2.46	-53.89
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)N2CCCCCC2)CC1	REAL300017273756	0	52	-1.0	-56.45	394.45	3.70	-52.75
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CC=CN=C2Cl)CC1	REAL300017273757	0	43	-1.0	-56.25	364.07	2.13	-54.12
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)N2CCOCC2)CC1	REAL300017273758	0	47	-1.0	-55.90	369.13	0.30	-55.60
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CC2=CC=C(F)C=C2)CC1	REAL300017273759	0	47	-1.0	-60.76	392.66	4.50	-56.26
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)N2CCCCC2)CC1	REAL300017273760	0	49	-1.0	-55.49	375.84	2.60	-52.89
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)N2CCCC2)CC1	REAL300017273761	0	46	-1.0	-56.16	364.96	1.96	-54.20
CC1=CC(F)=CC=C1S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273762	0	47	-1.0	-54.39	371.55	4.00	-50.39
CC1CCN(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)CC1	REAL300017273763	0	52	-1.0	-55.97	400.48	3.43	-52.54
CC1CC(C)CN(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)C1	REAL300017273764	0	55	-1.0	-55.62	421.31	4.00	-51.62
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)N2CC3CCC2C3)CC1	REAL300017273765	0	50	-1.0	-57.21	389.92	3.21	-54.00
CC(C)N1C=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)C=N1	REAL300017273766	0	50	-1.0	-56.89	407.22	2.76	-54.13
CC(C)N1C=NC(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)=C1	REAL300017273767	0	50	-1.0	-59.38	407.88	4.06	-55.32
CC(C)C1=NC(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)=CN1	REAL300017273768	0	50	-1.0	-59.40	405.35	2.08	-57.32
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2(C)CC2)CC1	REAL300017273769	0	44	-1.0	-52.48	354.40	3.11	-49.37
CC1=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)C(N)=NO1	REAL300017273770	0	45	-1.0	-54.30	368.00	1.05	-53.25
CC1=CC=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)C=N1	REAL300017273771	0	46	-1.0	-55.91	379.05	2.49	-53.42
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CC(C)(C)C)CC1	REAL300017273772	0	49	-1.0	-57.97	376.84	3.54	-54.43
CC1CC(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)CCO1	REAL300017273773	0	51	-1.0	-59.08	386.78	1.95	-57.13
CCOCC(C)CS(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273774	0	53	-1.0	-60.15	418.37	2.98	-57.17
CC(CC#N)N(C)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273775	0	49	-1.0	-67.53	395.03	2.70	-64.83
CCN(CC(C)C#N)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273776	0	52	-1.0	-58.62	409.84	3.73	-54.89
CC(C#N)CN(C)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273777	0	49	-1.0	-60.11	401.10	2.97	-57.14
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CCC2=CC=CS2)CC1	REAL300017273778	0	47	-1.0	-58.69	397.98	4.29	-54.40
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CC2(CC#N)CC2)CC1	REAL300017273779	0	48	-1.0	-60.89	395.93	3.92	-56.97
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CN=NN2C)CC1	REAL300017273780	0	43	-1.0	-55.86	353.95	-0.00	-55.86
CC(C(=O)N(C)C)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273781	0	50	-1.0	-59.19	397.21	1.69	-57.50
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CCC2CCC2)CC1	REAL300017273782	0	50	-1.0	-58.88	396.07	4.25	-54.63
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CCCC(C)(C)C)CC1	REAL300017273783	0	55	-1.0	-58.90	424.58	4.64	-54.26
COCC1(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)CC1	REAL300017273784	0	48	-1.0	-54.52	383.51	3.08	-51.44
CC1=CC=C(F)C=C1S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273785	0	47	-1.0	-55.31	372.51	4.00	-51.31
CC1=CC=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)C(F)=C1	REAL300017273786	0	47	-1.0	-57.09	385.30	4.27	-52.82
CC1=CC=CC=C1S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273787	0	47	-1.0	-55.63	366.10	3.93	-51.70
CC1=NC(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)=CN1C	REAL300017273788	0	47	-1.0	-60.97	385.97	2.56	-58.41
CC1=CC(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)=CC=C1F	REAL300017273789	0	47	-1.0	-54.76	389.16	4.37	-50.39
CC1=CC=C(F)C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)=C1	REAL300017273790	0	47	-1.0	-57.07	385.30	4.26	-52.81
CC1=CC=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)C=C1F	REAL300017273791	0	47	-1.0	-56.49	389.17	4.38	-52.11
CN1C=NC(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)=C1	REAL300017273792	0	44	-1.0	-60.86	366.46	2.76	-58.10
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CC=CN=C2)CC1	REAL300017273793	0	43	-1.0	-56.91	357.44	1.89	-55.02
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CCCC#N)CC1	REAL300017273794	0	44	-1.0	-68.49	368.70	2.69	-65.80
CC1CCCCN1S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273795	0	52	-1.0	-55.94	389.09	3.39	-52.55
CC(C)N(C)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273796	0	48	-1.0	-56.26	374.74	2.14	-54.12
CCCN(CCC)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273797	0	54	-1.0	-55.97	419.41	3.96	-52.01
CN(CCC#N)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273798	0	46	-1.0	-60.04	381.95	2.29	-57.75
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CCC2=CC=CC=C2)CC1	REAL300017273799	0	50	-1.0	-58.94	407.75	5.20	-53.74
CCCCN(C)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273800	0	51	-1.0	-56.39	404.09	3.33	-53.06
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2CC2)CC1	REAL300017273801	0	41	-1.0	-62.40	333.34	1.91	-60.49
CC1=C(F)C=CC=C1S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273802	0	47	-1.0	-54.95	370.91	3.98	-50.97
COCCC(C)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273803	0	50	-1.0	-53.29	394.80	2.13	-51.16
CCC(C)CS(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273804	0	49	-1.0	-58.65	381.81	3.56	-55.09
CCN(CC1CC1)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273805	0	52	-1.0	-56.07	410.44	4.10	-51.97
CCCN1C=NC(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)=C1	REAL300017273806	0	50	-1.0	-59.86	409.76	4.42	-55.44
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=C(C#N)SC=C2)CC1	REAL300017273807	0	42	-1.0	-60.23	364.82	2.73	-57.50
CCC1(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)CC1	REAL300017273808	0	47	-1.0	-57.62	356.98	3.49	-54.13
CCC1CCN(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)CC1	REAL300017273809	0	55	-1.0	-55.22	414.80	3.84	-51.38
CC1=NC=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)N1C	REAL300017273810	0	47	-1.0	-56.49	381.63	2.72	-53.77
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CCC(C)(C)C)CC1	REAL300017273811	0	52	-1.0	-58.65	403.08	3.88	-54.77
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CC2CCOCC2)CC1	REAL300017273812	0	51	-1.0	-59.21	395.46	2.35	-56.86
CC1CCN(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)C1	REAL300017273813	0	49	-1.0	-55.73	386.22	2.55	-53.18
COC(=O)C(C)CS(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273814	0	49	-1.0	-58.10	397.28	2.95	-55.15
CCC1=CC=CC(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)=C1	REAL300017273815	0	50	-1.0	-55.93	405.34	5.10	-50.83
CC(C)CN(C)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273816	0	51	-1.0	-56.27	401.03	3.23	-53.04
CCN(C)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273817	0	45	-1.0	-56.45	361.10	1.79	-54.66
CN(C1CCCC1)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273818	0	52	-1.0	-55.40	399.25	3.48	-51.92
CCCN(C)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273819	0	48	-1.0	-56.32	382.59	2.55	-53.77
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CC2=CC=CC=C2F)CC1	REAL300017273820	0	47	-1.0	-61.36	390.65	4.40	-56.96
CC1=NC(C)=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)S1	REAL300017273821	0	46	-1.0	-56.16	387.66	2.04	-54.12
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CC2CCCC2)CC1	REAL300017273822	0	50	-1.0	-58.41	388.68	4.07	-54.34
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CC2CCCCC2)CC1	REAL300017273823	0	53	-1.0	-58.43	404.29	4.75	-53.68
COC(=O)CCCS(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273824	0	49	-1.0	-66.18	403.31	2.99	-63.19
CC1=NNC=C1S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273825	0	44	-1.0	-57.04	353.28	0.39	-56.65
CN(C1CC1)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273826	0	46	-1.0	-56.06	367.59	2.30	-53.76
CCOC(=O)CCS(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273827	0	49	-1.0	-59.27	403.67	3.14	-56.13
CC1=CC=CC(CS(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)=C1	REAL300017273828	0	50	-1.0	-60.18	407.66	5.09	-55.09
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CC2=CC=CC(F)=C2)CC1	REAL300017273829	0	47	-1.0	-60.94	392.66	4.50	-56.44
CC1=CC=CC=C1CS(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273830	0	50	-1.0	-59.56	401.14	4.93	-54.63
COCCS(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273831	0	44	-1.0	-57.79	360.02	0.46	-57.33
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CN=CC(F)=C2)CC1	REAL300017273832	0	43	-1.0	-54.57	363.85	1.95	-52.62
CC(C(F)(F)F)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273833	0	43	-1.0	-51.86	360.87	2.59	-49.27
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CCC2CCCO2)CC1	REAL300017273834	0	51	-1.0	-59.29	403.35	2.45	-56.84
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CC2(C#N)CC2)CC1	REAL300017273835	0	45	-1.0	-70.04	374.91	3.10	-66.94
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CC2(C)CCCCC2)CC1	REAL300017273836	0	56	-1.0	-58.39	412.32	5.19	-53.20
CCC1=CC=CC=C1S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273837	0	50	-1.0	-56.84	389.45	5.32	-51.52
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CC=CO2)CC1	REAL300017273838	0	41	-1.0	-56.76	345.13	1.66	-55.10
CCOCCS(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273839	0	47	-1.0	-57.69	381.87	1.43	-56.26
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CCS(C)(=O)=O)CC1	REAL300017273840	0	46	-1.0	-66.58	389.98	-1.04	-67.62
CCN1C=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)N=C1C	REAL300017273841	0	50	-1.0	-61.78	408.05	3.46	-58.32
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CC2CCCO2)CC1	REAL300017273842	0	48	-1.0	-62.00	381.92	2.04	-59.96
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CC2CCCCO2)CC1	REAL300017273843	0	51	-1.0	-61.08	400.43	2.71	-58.37
CC(C)CS(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273844	0	46	-1.0	-58.63	363.58	2.92	-55.71
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CC2CC2)CC1	REAL300017273845	0	44	-1.0	-59.08	357.93	2.96	-56.12
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CC=C(C#N)N=C2)CC1	REAL300017273846	0	44	-1.0	-57.18	378.39	2.19	-54.99
CCN1C=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)C=N1	REAL300017273847	0	47	-1.0	-57.69	388.53	2.23	-55.46
CC(C)CCS(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273848	0	49	-1.0	-58.80	386.91	3.48	-55.32
CC(C1CC1)N(C)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273849	0	52	-1.0	-55.65	401.93	3.46	-52.19
CN1N=CC=C1S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273850	0	44	-1.0	-54.97	361.65	1.35	-53.62
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CC2CCOC2)CC1	REAL300017273851	0	48	-1.0	-60.76	380.78	1.55	-59.21
CCCCCS(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273852	0	49	-1.0	-58.93	390.84	3.73	-55.20
COCCN(C)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273853	0	49	-1.0	-56.85	391.78	1.00	-55.85
CN(CC1CC1)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273854	0	49	-1.0	-56.58	392.57	3.26	-53.32
CCC(CC)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273855	0	49	-1.0	-61.82	365.70	3.39	-58.43
CC1=CC(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)=C(C)O1	REAL300017273856	0	47	-1.0	-55.77	375.64	2.91	-52.86
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL300017273857	0	48	-1.0	-58.01	390.43	3.11	-54.90
CC1=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)SC=C1	REAL300017273858	0	44	-1.0	-55.94	370.22	3.28	-52.66
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2CCOC2)CC1	REAL300017273859	0	45	-1.0	-58.25	355.06	0.65	-57.60
C=CCCS(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273860	0	44	-1.0	-58.57	360.66	2.74	-55.83
CC(C)CC(C)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273861	0	52	-1.0	-57.51	397.32	3.92	-53.59
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CC=C(C#N)S2)CC1	REAL300017273862	0	42	-1.0	-56.96	374.97	3.22	-53.74
COC1=CN=CC(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)=C1	REAL300017273863	0	47	-1.0	-56.02	387.02	1.15	-54.87
COCC(C)S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273864	0	47	-1.0	-52.78	377.00	1.32	-51.46
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CCCF)CC1	REAL300017273865	0	43	-1.0	-61.38	354.44	2.31	-59.07
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CC2CCC2)CC1	REAL300017273866	0	47	-1.0	-58.76	373.60	3.42	-55.34
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CCCC(F)(F)F)CC1	REAL300017273867	0	46	-1.0	-62.25	386.57	3.29	-58.96
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)NC2CC2)CC1	REAL300017273868	0	43	-1.0	-56.40	352.02	0.69	-55.71
CC1=C(C)SC(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)=C1	REAL300017273869	0	47	-1.0	-55.82	396.10	4.08	-51.74
CC1=CC=CC(F)=C1S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273870	0	47	-1.0	-58.55	377.56	4.45	-54.10
CC1=NC=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)S1	REAL300017273871	0	43	-1.0	-55.32	370.99	1.50	-53.82
CCC1=NC=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)S1	REAL300017273872	0	46	-1.0	-54.95	392.47	2.25	-52.70
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CN=CC(Cl)=C2)CC1	REAL300017273873	0	43	-1.0	-54.19	374.20	2.36	-51.83
CC1=CC=CC(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)=C1F	REAL300017273874	0	47	-1.0	-57.73	384.19	4.23	-53.50
CC1=CC(F)=CC(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)=C1	REAL300017273875	0	47	-1.0	-55.83	390.26	4.40	-51.43
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CCC2CC2)CC1	REAL300017273876	0	47	-1.0	-58.58	378.54	3.68	-54.90
COCCOCCS(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273877	0	51	-1.0	-59.39	415.50	0.69	-58.70
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CSC=C2)CC1	REAL300017273878	0	41	-1.0	-55.22	353.55	2.57	-52.65
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=COC=C2)CC1	REAL300017273879	0	41	-1.0	-57.09	344.99	1.55	-55.54
CC1=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)N(C)N=C1	REAL300017273880	0	47	-1.0	-54.24	376.17	2.02	-52.22
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CC=C(C#N)O2)CC1	REAL300017273881	0	42	-1.0	-57.80	366.37	2.21	-55.59
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CCCCF)CC1	REAL300017273882	0	46	-1.0	-60.11	375.94	3.09	-57.02
CC1=NN(C)C=C1S(=O)(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273883	0	47	-1.0	-57.75	376.42	1.71	-56.04
CC1=CC=C(CS(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)C=C1	REAL300017273884	0	50	-1.0	-60.31	407.65	5.10	-55.21
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)C2=CN=CC(C#N)=C2)CC1	REAL300017273885	0	44	-1.0	-57.23	378.30	2.27	-54.96
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CC23CCC(CC2)C3)CC1	REAL300017273886	0	54	-1.0	-58.74	407.00	5.19	-53.55
CC1=C(S(=O)(=O)N2CCN(CC3=C(C(=O)[O-])C=NN3C)CC2)C=NN1C	REAL300017273887	0	47	-1.0	-57.48	374.18	1.61	-55.87
CCN(C(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1)C(C)C	REAL300017273888	0	50	-1.0	-57.63	361.28	5.18	-52.45
CN1N=CC(C(=O)[O-])=C1CN1CCN(C(=O)N2CCOCC2)CC1	REAL300017273889	0	46	-1.0	-54.02	345.95	2.77	-51.25
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CCC(C)(C)C2CC2)CC1	REAL300017273890	0	56	-1.0	-58.91	426.77	5.13	-53.78
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CCCC(C)(F)F)CC1	REAL300017273891	0	49	-1.0	-63.42	401.96	3.86	-59.56
CN1N=CC(C(=O)[O-])=C1CN1CCN(S(=O)(=O)CC2(F)CC2)CC1	REAL300017273892	0	44	-1.0	-62.59	362.35	2.96	-59.63
CN1N=CC(C(=O)[O-])=C1CN1CCN(C(=O)OC2CCCC2)CC1	REAL300017273893	0	47	-1.0	-51.76	363.68	5.67	-46.09
CN1N=CC(C(=O)[O-])=C1CN1CCN(C(=O)OCC(F)(F)F)CC1	REAL300017273894	0	40	-1.0	-50.52	339.21	4.11	-46.41
CN1N=CC(C(=O)[O-])=C1CN1CCN(C(=O)OC2CCCCC2)CC1	REAL300017273895	0	50	-1.0	-51.88	381.48	6.30	-45.58
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CCN(C)C(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273935	0	44	-1.0	-57.69	333.21	4.08	-53.61
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CC1CCCC(C)N1C(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273938	0	54	-1.0	-56.34	382.98	5.93	-50.41
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CC1CCCCN1C(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273941	0	51	-1.0	-53.79	369.65	5.77	-48.02
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CC(C)N(C)C(=O)N1CCN(CC2=C(C(=O)[O-])C=NN2C)CC1	REAL300017273946	0	47	-1.0	-57.40	349.30	4.59	-52.81
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CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C2=NC(C)=CS2)C=C1	REAL300017276346	0	43	-1.0	-43.88	367.43	5.88	-38.00
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CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017276351	0	34	-1.0	-37.70	318.99	5.49	-32.21
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CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C2=NC(C)=CO2)=CC=C1C	REAL300017276368	0	46	-1.0	-59.97	373.04	4.75	-55.22
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C=C1OC	REAL300017276369	0	38	-1.0	-41.38	309.75	4.61	-36.77
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CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017276373	0	37	-1.0	-43.76	322.52	3.95	-39.81
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CCCOC1=CC=C(S(=O)(=O)N[C@@H](CCC)CC(=O)[O-])C=C1C(C)C	REAL300017276375	0	53	-1.0	-43.05	412.47	7.43	-35.62
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C([N+](=O)[O-])=C1C	REAL300017276376	0	42	-1.0	-52.47	344.28	7.08	-45.39
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C2CC2)C=NN1C	REAL300017276377	0	41	-1.0	-43.48	327.47	4.37	-39.11
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017276378	0	47	-1.0	-45.19	393.50	6.73	-38.46
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017276379	0	48	-1.0	-43.26	399.95	7.81	-35.45
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC(OC)C1=CC=C(F)C=C1	REAL300017276380	0	44	-1.0	-40.67	360.55	5.22	-35.45
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017276381	0	46	-1.0	-43.98	367.00	5.90	-38.08
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NC(=O)OC)C(Cl)=C1	REAL300017276382	0	42	-1.0	-41.80	360.81	3.24	-38.56
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C(C(=O)OC)C=CC=C12	REAL300017276383	0	46	-1.0	-56.22	371.41	7.54	-48.68
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NC(=O)OC)C(C)=C1	REAL300017276384	0	45	-1.0	-48.98	366.56	3.56	-45.42
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1(C(F)F)CCCC1	REAL300017276385	0	43	-1.0	-43.39	328.20	5.84	-37.55
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1(OCC)CCOCC1	REAL300017276386	0	48	-1.0	-40.53	357.87	3.24	-37.29
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC(OCC)C1CC1	REAL300017276387	0	44	-1.0	-41.31	345.31	4.88	-36.43
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F	REAL300017276388	0	40	-1.0	-42.85	340.26	5.11	-37.74
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F	REAL300017276388	1	39	-2.0	-123.45	349.06	5.23	-118.22
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1Cl)N(C(C)=O)CC2	REAL300017276389	0	45	-1.0	-61.03	372.46	6.29	-54.74
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(F)(F)F)=NN1C	REAL300017276390	0	37	-1.0	-40.61	325.30	3.27	-37.34
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017276391	0	45	-1.0	-43.18	381.70	8.48	-34.70
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(Br)C=C1C	REAL300017276392	0	37	-1.0	-52.80	321.69	6.24	-46.56
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C)=C1Br	REAL300017276393	0	37	-1.0	-56.08	315.41	6.14	-49.94
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1C(=O)OC	REAL300017276394	0	40	-1.0	-56.64	338.19	5.93	-50.71
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017276395	0	42	-1.0	-43.54	339.82	2.06	-41.48
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC(OC)=C1	REAL300017276396	0	38	-1.0	-41.51	331.75	4.27	-37.24
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(OC)=C1	REAL300017276397	0	40	-1.0	-41.99	337.95	5.19	-36.80
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C	REAL300017276398	0	40	-1.0	-56.44	334.56	6.52	-49.92
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CCOC)N=C1	REAL300017276399	0	41	-1.0	-43.98	341.52	1.93	-42.05
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)N(CC2CC2)N=C1C	REAL300017276400	0	47	-1.0	-43.82	371.67	5.74	-38.08
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017276401	0	41	-1.0	-46.34	345.39	4.93	-41.41
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017276402	0	42	-1.0	-41.50	354.08	6.64	-34.86
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017276403	0	34	-1.0	-37.72	309.48	5.11	-32.61
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017276404	0	37	-1.0	-40.69	315.81	5.28	-35.41
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017276405	0	41	-1.0	-55.54	345.67	2.26	-53.28
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)OC(=O)N2CC	REAL300017276406	0	43	-1.0	-45.71	357.15	5.37	-40.34
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(Br)=C1C	REAL300017276407	0	37	-1.0	-52.87	312.87	6.11	-46.76
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1COC	REAL300017276408	0	41	-1.0	-54.59	326.54	4.83	-49.76
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C(OC)=C1	REAL300017276409	0	38	-1.0	-40.83	332.39	4.41	-36.42
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1	REAL300017276410	0	37	-1.0	-58.94	349.32	2.02	-56.92
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017276411	0	37	-1.0	-42.25	325.27	3.38	-38.87
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1	REAL300017276412	0	45	-1.0	-44.54	358.42	5.62	-38.92
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1	REAL300017276413	0	42	-1.0	-45.80	359.31	1.15	-44.65
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(=O)(=O)CC)C(F)=C1	REAL300017276414	0	45	-1.0	-45.15	380.78	2.03	-43.12
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C(CNC(=O)CC)=C1	REAL300017276415	0	51	-1.0	-46.30	413.36	3.61	-42.69
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(CC)C=C1	REAL300017276416	0	43	-1.0	-42.84	346.87	6.63	-36.21
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=CC=C1Br	REAL300017276417	0	38	-1.0	-57.03	326.66	4.86	-52.17
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017276418	0	49	-1.0	-42.01	396.22	4.89	-37.12
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(S(=O)(=O)CC)=C1	REAL300017276419	0	43	-1.0	-43.09	364.66	2.86	-40.23
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017276420	0	36	-1.0	-40.87	328.60	4.27	-36.60
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C(C(C)=O)=C1	REAL300017276421	0	39	-1.0	-41.18	340.01	5.48	-35.70
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(C)=O)=CC=C1Cl	REAL300017276422	0	39	-1.0	-65.64	335.39	5.81	-59.83
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC(C#N)=C1	REAL300017276423	0	35	-1.0	-37.51	323.07	5.36	-32.15
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC)C(Br)=C1	REAL300017276424	0	41	-1.0	-40.83	354.24	5.34	-35.49
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017276425	0	48	-1.0	-41.47	397.58	3.90	-37.57
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017276426	0	37	-1.0	-48.28	314.71	5.25	-43.03
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OCC)=CC(F)=C1OC	REAL300017276427	0	47	-1.0	-43.93	392.22	6.13	-37.80
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCOC(C)(C)C1	REAL300017276428	0	43	-1.0	-41.10	325.91	3.14	-37.96
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(OC)C(C)=C1	REAL300017276429	0	44	-1.0	-44.06	356.45	5.34	-38.72
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCC(C)C)C=C1	REAL300017276430	0	50	-1.0	-42.37	392.94	6.72	-35.65
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017276431	0	48	-1.0	-43.16	374.80	6.65	-36.51
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(C)C)C=C1	REAL300017276432	0	47	-1.0	-42.45	373.98	6.11	-36.34
CCCOC1=CC=C(S(=O)(=O)N[C@@H](CCC)CC(=O)[O-])C=C1	REAL300017276433	0	44	-1.0	-42.43	353.88	5.42	-37.01
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C(Cl)=C1	REAL300017276434	0	38	-1.0	-40.95	327.96	4.30	-36.65
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017276435	0	38	-1.0	-42.85	337.75	4.57	-38.28
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL300017276436	0	41	-1.0	-42.93	330.57	4.43	-38.50
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(C)C)C(C)=C1	REAL300017276437	0	47	-1.0	-42.96	371.17	6.03	-36.93
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C=C1C	REAL300017276438	0	41	-1.0	-55.36	325.30	4.82	-50.54
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCOC)C=C1	REAL300017276439	0	45	-1.0	-44.37	366.00	3.89	-40.48
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCOC)C(C)=C1	REAL300017276440	0	48	-1.0	-46.13	386.05	4.62	-41.51
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1F	REAL300017276441	0	37	-1.0	-46.53	309.39	5.22	-41.31
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CCC)CC(=O)[O-])=C1	REAL300017276442	0	45	-1.0	-50.51	373.23	4.12	-46.39
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017276443	0	49	-1.0	-42.97	386.80	3.90	-39.07
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL300017276444	0	44	-1.0	-53.16	352.76	4.26	-48.90
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C=C1Br	REAL300017276445	0	37	-1.0	-55.30	318.67	6.19	-49.11
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl	REAL300017276446	0	40	-1.0	-62.99	354.87	2.92	-60.07
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1C(=O)OC	REAL300017276447	0	40	-1.0	-49.23	345.10	6.59	-42.64
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL300017276448	0	35	-1.0	-37.09	318.67	5.25	-31.84
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C=C1C	REAL300017276449	0	37	-1.0	-52.69	317.12	6.13	-46.56
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C([N+](=O)[O-])C=CC(C)=C1C	REAL300017276450	0	42	-1.0	-48.35	329.44	7.14	-41.21
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1Cl	REAL300017276451	0	40	-1.0	-60.30	348.93	6.05	-54.25
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1C	REAL300017276452	0	43	-1.0	-65.51	356.53	3.04	-62.47
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F	REAL300017276453	0	38	-1.0	-53.03	324.11	6.62	-46.41
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(C#N)=C1	REAL300017276454	0	35	-1.0	-37.03	318.69	5.25	-31.78
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)N(CC)CC)C=C1	REAL300017276455	0	50	-1.0	-49.18	394.48	6.17	-43.01
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017276456	0	46	-1.0	-47.47	390.05	2.25	-45.22
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(S(=O)(=O)NC)C=C1	REAL300017276457	0	42	-1.0	-47.85	357.65	0.57	-47.28
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CCNC(C)=O)S1	REAL300017276458	0	44	-1.0	-46.70	377.56	3.38	-43.32
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)OC)O1	REAL300017276459	0	37	-1.0	-43.31	322.23	3.67	-39.64
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(C(=O)OC)O1	REAL300017276459	1	36	-2.0	-114.62	323.22	3.26	-111.36
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)N=C(C)S1	REAL300017276460	0	36	-1.0	-42.64	307.47	3.01	-39.63
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017276461	0	35	-2.0	-140.95	306.73	6.21	-134.74
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017276461	1	36	-1.0	-45.87	303.24	5.86	-40.01
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017276462	0	37	-1.0	-38.31	337.56	6.19	-32.12
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)NC(C(=O)OCC)=C1C	REAL300017276463	0	47	-1.0	-42.88	375.27	4.94	-37.94
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017276464	0	34	-1.0	-40.59	302.91	5.37	-35.22
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017276464	1	33	-2.0	-122.32	307.87	5.08	-117.24
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C2=CSC(C)=N2)S1	REAL300017276465	0	40	-1.0	-45.52	361.08	5.04	-40.48
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017276466	0	54	-1.0	-42.76	415.61	8.02	-34.74
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017276467	0	44	-1.0	-46.75	379.73	4.03	-42.72
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1C	REAL300017276468	0	43	-1.0	-62.91	350.53	6.17	-56.74
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017276469	0	36	-1.0	-45.08	318.79	6.60	-38.48
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=C(OC)C=C1F	REAL300017276470	0	42	-1.0	-44.05	339.01	3.58	-40.47
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=C(OC)C=C1C	REAL300017276471	0	45	-1.0	-57.32	354.51	4.72	-52.60
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017276472	0	35	-2.0	-126.41	331.68	7.24	-119.17
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017276472	1	36	-1.0	-40.20	327.30	6.91	-33.29
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC2=CC=CN=C21	REAL300017276473	0	42	-1.0	-48.25	336.42	6.27	-41.98
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017276474	0	37	-1.0	-47.65	321.34	5.39	-42.26
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL300017276475	0	39	-1.0	-45.40	325.00	0.60	-44.80
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C=C1C	REAL300017276476	0	37	-1.0	-52.81	312.56	6.02	-46.79
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCCC1C(=O)OCC	REAL300017276477	0	45	-1.0	-65.41	347.13	5.45	-59.96
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)C(C(=O)NC)=C1	REAL300017276478	0	42	-1.0	-46.23	346.93	2.08	-44.15
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=C(OC)C=C1C	REAL300017276479	0	44	-1.0	-41.61	335.12	5.30	-36.31
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017276480	0	42	-1.0	-59.38	353.96	4.59	-54.79
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(C(=O)OC)C=C1	REAL300017276481	0	43	-1.0	-41.80	359.08	5.85	-35.95
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCC(C(=O)OC)CC1	REAL300017276482	0	45	-1.0	-40.38	352.39	4.71	-35.67
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017276483	0	45	-1.0	-43.37	357.96	4.56	-38.81
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(C(=O)OC)=C1	REAL300017276484	0	43	-1.0	-45.82	358.77	5.89	-39.93
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)OCC)O1	REAL300017276485	0	40	-1.0	-43.41	344.09	4.59	-38.82
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(C(=O)OCC)O1	REAL300017276485	1	39	-2.0	-114.76	345.07	4.19	-110.57
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCC(=O)OC)C=C1	REAL300017276486	0	47	-1.0	-44.89	387.83	5.46	-39.43
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(OC)C=C1C	REAL300017276487	0	44	-1.0	-56.49	344.21	5.64	-50.85
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017276488	0	38	-1.0	-48.05	319.58	4.77	-43.28
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CCCC(=O)OCC	REAL300017276489	0	42	-1.0	-40.82	343.00	4.68	-36.14
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017276490	0	37	-1.0	-42.69	324.60	6.72	-35.97
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017276490	1	36	-2.0	-122.30	319.39	6.37	-115.93
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017276491	0	36	-1.0	-45.06	323.35	6.70	-38.36
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017276491	1	35	-2.0	-122.92	318.05	6.38	-116.54
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=CC=C1[N+](=O)[O-]	REAL300017276492	0	39	-1.0	-47.17	317.46	6.71	-40.46
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017276493	0	36	-1.0	-48.55	325.47	6.20	-42.35
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Br)C=CS1	REAL300017276494	0	31	-1.0	-42.82	286.89	3.64	-39.18
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Br)C=CS1	REAL300017276494	1	30	-2.0	-119.40	295.97	4.04	-115.36
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017276495	0	38	-1.0	-52.98	318.42	5.15	-47.83
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=CC2=NC=CC=C21	REAL300017276496	0	42	-1.0	-44.47	324.08	5.43	-39.04
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017276497	0	36	-1.0	-39.73	315.92	3.81	-35.92
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017276498	0	42	-1.0	-43.19	340.00	3.61	-39.58
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017276499	0	33	-1.0	-49.83	310.47	4.05	-45.78
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017276499	1	32	-2.0	-112.37	311.59	3.80	-108.57
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017276500	0	36	-1.0	-38.45	309.05	5.07	-33.38
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017276501	0	36	-1.0	-39.20	326.83	5.56	-33.64
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=NNC(C)=C1C(=O)OCC	REAL300017276502	0	43	-1.0	-48.42	363.33	2.98	-45.44
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC)N=C1[N+](=O)[O-]	REAL300017276503	0	39	-1.0	-56.53	330.75	5.13	-51.40
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CN(CC)N=C1[N+](=O)[O-]	REAL300017276503	1	38	-2.0	-119.82	329.08	5.20	-114.62
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017276504	0	36	-1.0	-59.13	312.12	5.98	-53.15
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017276504	1	35	-2.0	-124.22	316.35	5.84	-118.38
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017276505	0	36	-1.0	-37.27	315.59	5.11	-32.16
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017276506	0	41	-1.0	-41.76	351.95	5.08	-36.68
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017276507	0	36	-1.0	-46.41	324.55	6.72	-39.69
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017276507	1	35	-2.0	-128.26	316.73	6.29	-121.97
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017276508	0	48	-1.0	-44.07	392.28	7.67	-36.40
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F	REAL300017276509	0	42	-1.0	-45.80	357.68	1.04	-44.76
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F	REAL300017276509	1	41	-2.0	-99.19	356.74	1.69	-97.50
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)CC)=C1	REAL300017276510	0	42	-1.0	-48.92	345.55	5.72	-43.20
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCN(C(=O)OCC)CC1	REAL300017276511	0	47	-1.0	-56.74	363.83	3.49	-53.25
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(OC)C=CC2=NC(Cl)=CC=C21	REAL300017276512	0	43	-1.0	-45.59	361.78	5.61	-39.98
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017276513	0	44	-1.0	-43.96	368.96	5.96	-38.00
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2NC=CC=C12	REAL300017276514	0	37	-1.0	-54.61	310.33	3.60	-51.01
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)N(CCC(C)C)CCC(C)C	REAL300017276515	0	56	-1.0	-55.98	413.33	7.95	-48.03
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1	REAL300017276516	0	42	-1.0	-46.82	354.70	1.09	-45.73
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(F)=C1	REAL300017276517	0	37	-1.0	-41.08	310.37	5.30	-35.78
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1	REAL300017276518	0	40	-1.0	-42.05	346.12	1.92	-40.13
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC)C2=CC=CC=C21	REAL300017276519	0	47	-1.0	-57.09	371.67	7.39	-49.70
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC=C1OCC	REAL300017276520	0	44	-1.0	-44.66	346.36	6.17	-38.49
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017276521	0	39	-1.0	-45.47	331.19	4.62	-40.85
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017276522	0	41	-1.0	-46.39	343.54	5.51	-40.88
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017276523	0	36	-1.0	-39.07	325.43	5.51	-33.56
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1C#N	REAL300017276524	0	35	-1.0	-58.57	304.97	5.07	-53.50
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCOCC)C=C1	REAL300017276525	0	48	-1.0	-44.40	387.85	4.85	-39.55
CCCCCOC1=CC=C(S(=O)(=O)N[C@@H](CCC)CC(=O)[O-])C=C1	REAL300017276526	0	50	-1.0	-42.29	396.87	6.98	-35.31
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017276527	0	36	-1.0	-44.99	310.63	6.40	-38.59
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017276527	1	35	-2.0	-137.42	315.04	6.75	-130.67
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(C(=O)OC)=C1	REAL300017276528	0	40	-1.0	-41.90	341.79	5.13	-36.77
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=C(Cl)C=C1Cl	REAL300017276529	0	40	-1.0	-50.97	361.30	6.44	-44.53
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1OC	REAL300017276530	0	44	-1.0	-47.67	357.76	5.24	-42.43
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CC(=O)OC)S1	REAL300017276531	0	40	-1.0	-43.84	350.84	5.05	-38.79
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CS1	REAL300017276532	0	37	-1.0	-44.01	329.69	4.22	-39.79
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1C	REAL300017276533	0	46	-1.0	-62.57	367.67	6.74	-55.83
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(C(=O)OC)=C1	REAL300017276534	0	40	-1.0	-40.83	349.78	5.49	-35.34
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C(C(=O)OC)=C1	REAL300017276535	0	43	-1.0	-43.17	350.81	5.53	-37.64
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1F	REAL300017276536	0	40	-1.0	-44.05	334.94	5.07	-38.98
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017276537	0	44	-1.0	-57.04	335.46	7.37	-49.67
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017276538	0	40	-1.0	-44.94	326.59	6.18	-38.76
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC(Br)=C1	REAL300017276539	0	33	-1.0	-39.26	297.38	3.13	-36.13
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017276540	0	38	-1.0	-38.73	337.41	5.85	-32.88
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2COCC2=C1	REAL300017276541	0	39	-1.0	-43.11	316.93	3.66	-39.45
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017276542	0	39	-1.0	-41.22	331.62	-0.24	-41.46
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2N=C(C(C)(C)C)SC2=C1	REAL300017276543	0	48	-1.0	-45.43	393.33	6.31	-39.12
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1(CC(=O)OC)CC1	REAL300017276544	0	43	-1.0	-48.03	345.47	4.95	-43.08
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)N=C1C(=O)OC	REAL300017276545	0	39	-1.0	-46.97	340.20	4.63	-42.34
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL300017276546	0	37	-1.0	-39.82	307.02	5.06	-34.76
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=C(C)C=C1OC	REAL300017276547	0	41	-1.0	-43.22	342.61	5.71	-37.51
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)C=NN2C(C)C	REAL300017276548	0	46	-1.0	-44.58	373.38	5.99	-38.59
CCCCCCN1C=C(S(=O)(=O)N[C@@H](CCC)CC(=O)[O-])C(=O)NC1=O	REAL300017276549	0	52	-1.0	-44.83	414.17	5.32	-39.51
CCCCCCN1C=C(S(=O)(=O)[N-][C@@H](CCC)CC(=O)[O-])C(=O)NC1=O	REAL300017276549	1	51	-2.0	-117.33	419.77	5.18	-112.15
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N2C=C(C)C=N2)C(F)=C1	REAL300017276550	0	44	-1.0	-43.91	366.07	6.31	-37.60
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(OC)C=C(C(=O)OC)S1	REAL300017276551	0	41	-1.0	-45.63	353.20	3.41	-42.22
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CCNS(=O)(=O)CC	REAL300017276552	0	41	-1.0	-47.14	344.18	-0.78	-47.92
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL300017276553	0	37	-1.0	-54.84	313.40	5.60	-49.24
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1Cl	REAL300017276554	0	39	-1.0	-55.82	340.42	6.60	-49.22
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)O1	REAL300017276555	0	31	-1.0	-40.46	287.08	3.51	-36.95
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(Br)O1	REAL300017276555	1	30	-2.0	-114.56	287.76	3.24	-111.32
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C2=CC(F)=CC=C2O1	REAL300017276556	0	40	-1.0	-47.29	345.52	6.13	-41.16
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017276557	0	31	-1.0	-50.57	307.87	5.11	-45.46
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017276557	1	30	-2.0	-114.61	311.71	4.73	-109.88
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017276558	0	37	-1.0	-41.27	328.49	6.01	-35.26
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017276559	0	37	-1.0	-40.96	338.79	6.45	-34.51
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)SC2=CC=C(Cl)C=C21	REAL300017276560	0	40	-1.0	-40.20	348.50	7.27	-32.93
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC2=CC=C(Cl)C=C21	REAL300017276561	0	37	-1.0	-54.12	334.64	6.64	-47.48
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017276562	0	40	-1.0	-44.59	324.89	7.14	-37.45
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017276563	0	40	-1.0	-59.53	338.17	7.61	-51.92
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)C(C(=O)NCC(F)(F)F)=C1	REAL300017276564	0	45	-1.0	-43.98	387.20	3.32	-40.66
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)C(C(=O)OCC)=C1	REAL300017276565	0	44	-1.0	-45.16	366.02	5.44	-39.72
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OC(C(=O)OCC)CC2=C1	REAL300017276566	0	48	-1.0	-47.88	394.47	6.60	-41.28
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1	REAL300017276567	0	40	-1.0	-49.63	347.53	1.98	-47.65
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O	REAL300017276568	0	43	-1.0	-52.13	369.53	4.36	-47.77
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2=NC=NN2C)C=C1	REAL300017276569	0	47	-1.0	-47.99	389.01	5.98	-42.01
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C2=C(F)C=CC=C2S1	REAL300017276570	0	40	-1.0	-44.71	340.59	6.60	-38.11
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017276571	0	45	-1.0	-45.63	380.33	1.54	-44.09
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=C(C#N)C=C1F	REAL300017276572	0	34	-2.0	-119.46	312.97	5.14	-114.32
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=C(C#N)C=C1F	REAL300017276572	1	35	-1.0	-38.34	311.26	5.10	-33.24
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL300017276573	0	45	-1.0	-42.68	357.71	5.12	-37.56
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)N1C	REAL300017276574	0	34	-1.0	-43.15	295.79	3.27	-39.88
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=C(Cl)C=C1C	REAL300017276575	0	39	-1.0	-56.43	335.36	6.62	-49.81
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(SC)C(Cl)=C1	REAL300017276576	0	38	-1.0	-40.62	337.63	5.91	-34.71
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)C(Cl)=N1	REAL300017276577	0	34	-1.0	-48.58	297.68	4.36	-44.22
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N	REAL300017276578	0	37	-1.0	-60.42	323.66	5.44	-54.98
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017276579	0	46	-1.0	-47.88	381.41	6.96	-40.92
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(N(C)C)=CC=C1Br	REAL300017276580	0	42	-1.0	-56.38	348.66	5.97	-50.41
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN2N=C(C)C(Cl)=C2N=C1	REAL300017276581	0	39	-1.0	-44.19	339.96	4.20	-39.99
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C=C1C(=O)OC	REAL300017276582	0	40	-1.0	-57.86	341.21	6.77	-51.09
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(CC)N(C)N=C1CC	REAL300017276583	0	46	-1.0	-43.11	354.53	4.71	-38.40
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2ON=C(CC)C2=C1	REAL300017276584	0	41	-1.0	-44.12	342.20	2.01	-42.11
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(F)C([N+](=O)[O-])=C1	REAL300017276585	0	39	-1.0	-42.50	334.00	5.69	-36.81
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C=C1C(=O)OC	REAL300017276586	0	40	-1.0	-57.56	330.89	6.32	-51.24
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017276587	0	37	-1.0	-52.94	319.92	4.24	-48.70
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017276588	0	37	-1.0	-39.52	337.55	6.27	-33.25
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O	REAL300017276589	0	42	-1.0	-47.84	353.02	2.73	-45.11
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017276590	0	33	-1.0	-38.18	297.32	3.36	-34.82
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017276590	1	32	-2.0	-110.70	307.62	3.67	-107.03
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1CCCCC1C(=O)OC	REAL300017276591	0	46	-1.0	-44.86	349.34	5.80	-39.06
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C2(C(=O)OC)CC2)C=C1	REAL300017276592	0	47	-1.0	-43.06	379.19	7.08	-35.98
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN2CCCCC2=N1	REAL300017276593	0	41	-1.0	-56.61	326.94	5.53	-51.08
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(Cl)C=C1C#N	REAL300017276594	0	38	-1.0	-42.39	339.11	5.93	-36.46
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017276595	0	40	-1.0	-39.63	349.57	2.38	-37.25
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(Br)C=C1OC	REAL300017276596	0	38	-1.0	-40.84	330.13	5.19	-35.65
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017276597	0	43	-1.0	-50.18	347.04	8.24	-41.94
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(CC)OC(C(=O)OC)=C1	REAL300017276598	0	43	-1.0	-55.76	352.93	4.93	-50.83
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017276599	0	51	-1.0	-62.77	406.88	7.69	-55.08
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C(F)=C1C	REAL300017276600	0	41	-1.0	-53.38	330.09	4.88	-48.50
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017276601	0	54	-1.0	-57.08	393.53	5.93	-51.15
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017276602	0	48	-1.0	-39.36	369.49	4.55	-34.81
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017276603	0	45	-1.0	-39.75	377.26	5.20	-34.55
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C(=O)OC	REAL300017276604	0	42	-1.0	-54.51	352.69	6.93	-47.58
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1(C#N)CCCCC1	REAL300017276605	0	44	-1.0	-40.02	335.27	5.35	-34.67
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1(C)CCCCC1	REAL300017276606	0	46	-1.0	-40.64	329.95	5.92	-34.72
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017276607	0	43	-1.0	-43.46	344.75	5.86	-37.60
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017276608	0	37	-1.0	-44.66	319.69	3.21	-41.45
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(OC)=C1	REAL300017276609	0	38	-1.0	-41.44	318.19	3.82	-37.62
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC=C1OCCOC	REAL300017276610	0	45	-1.0	-45.72	363.28	4.76	-40.96
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1OC(C)COC	REAL300017276611	0	48	-1.0	-62.37	397.93	5.88	-56.49
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1C(C)C	REAL300017276612	0	43	-1.0	-57.77	330.79	6.70	-51.07
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017276613	0	48	-1.0	-42.35	389.91	8.15	-34.20
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OC(C(=O)OCC)=C(C)C2=C1	REAL300017276614	0	49	-1.0	-43.17	406.12	7.12	-36.05
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OCC)=CC=C1C	REAL300017276615	0	46	-1.0	-62.64	372.39	7.10	-55.54
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017276616	0	34	-1.0	-49.42	315.85	5.92	-43.50
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017276616	1	33	-2.0	-111.20	317.25	5.58	-105.62
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(Cl)S1	REAL300017276617	0	34	-1.0	-38.56	312.02	4.76	-33.80
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C=C1F	REAL300017276618	0	38	-1.0	-43.04	310.30	3.70	-39.34
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=CC(C)=C1[N+](=O)[O-]	REAL300017276619	0	42	-1.0	-49.07	334.57	7.17	-41.90
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017276620	0	40	-1.0	-40.36	343.49	6.25	-34.11
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C([N+](=O)[O-])=C1C	REAL300017276621	0	44	-1.0	-49.07	366.16	7.55	-41.52
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NC(=O)OC)C=C1	REAL300017276622	0	42	-1.0	-45.28	348.05	2.69	-42.59
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(N(C)C)=C1	REAL300017276623	0	42	-1.0	-44.18	333.99	4.85	-39.33
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017276624	0	40	-1.0	-44.87	326.51	4.95	-39.92
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017276626	0	37	-1.0	-42.92	316.65	5.38	-37.54
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017276627	0	37	-1.0	-37.18	336.76	5.90	-31.28
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017276628	0	37	-1.0	-38.85	319.56	5.40	-33.45
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC(Br)=C1	REAL300017276629	0	37	-1.0	-40.83	323.67	5.65	-35.18
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCC	REAL300017276630	0	45	-1.0	-53.43	355.23	3.23	-50.20
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1SC	REAL300017276631	0	38	-1.0	-59.72	316.90	5.91	-53.81
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C	REAL300017276632	0	45	-1.0	-58.98	365.19	4.07	-54.91
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017276633	0	46	-1.0	-41.57	376.62	4.23	-37.34
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(OC)C([N+](=O)[O-])=C1	REAL300017276634	0	40	-1.0	-41.91	345.95	5.27	-36.64
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NC(=O)OC)C([N+](=O)[O-])=C1	REAL300017276635	0	44	-1.0	-40.34	369.69	3.65	-36.69
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)OC)C=C1OC	REAL300017276636	0	44	-1.0	-44.34	358.06	5.21	-39.13
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=C(F)C=C1C	REAL300017276637	0	37	-1.0	-52.55	321.69	6.25	-46.30
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C	REAL300017276638	0	42	-1.0	-59.23	340.54	6.67	-52.56
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017276639	0	42	-1.0	-51.72	344.26	5.73	-45.99
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017276640	0	40	-1.0	-65.03	314.24	0.88	-64.15
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C	REAL300017276641	0	44	-1.0	-45.46	360.57	5.28	-40.18
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017276642	0	39	-1.0	-44.42	329.30	4.57	-39.85
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=C(OC)C=C1F	REAL300017276643	0	38	-1.0	-43.13	319.96	4.01	-39.12
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=C(OC)C=C1F	REAL300017276643	1	37	-2.0	-127.67	321.66	4.04	-123.63
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC)C=C1C	REAL300017276644	0	44	-1.0	-55.04	347.16	5.75	-49.29
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(S(=O)(=O)NC)=C1	REAL300017276645	0	42	-1.0	-47.30	357.87	0.58	-46.72
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CCS(C)(=O)=O	REAL300017276646	0	36	-1.0	-54.87	307.81	-0.28	-55.15
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C)=C1C(=O)OC	REAL300017276647	0	43	-1.0	-61.54	348.85	6.41	-55.13
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017276648	0	38	-1.0	-44.88	312.88	4.80	-40.08
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(SC)C=C1	REAL300017276649	0	38	-1.0	-42.28	321.22	5.41	-36.87
CCCOC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CCC)CC(=O)[O-])C=C1	REAL300017276650	0	46	-1.0	-42.46	379.15	6.77	-35.69
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NC(=O)CC)C=C1	REAL300017276651	0	44	-1.0	-48.02	357.54	4.18	-43.84
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017276652	0	40	-1.0	-40.70	343.08	6.18	-34.52
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)N(CC)CC1=CC=CC=C1	REAL300017276653	0	45	-1.0	-57.41	345.76	6.88	-50.53
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC)C(C)=N1	REAL300017276654	0	40	-1.0	-50.78	323.03	5.33	-45.45
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017276655	0	33	-1.0	-49.75	305.84	3.83	-45.92
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017276656	0	40	-1.0	-58.63	324.54	4.53	-54.10
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017276657	0	39	-1.0	-55.77	316.63	5.23	-50.54
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017276658	0	46	-1.0	-45.12	374.52	6.42	-38.70
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1F	REAL300017276659	0	34	-1.0	-42.38	287.13	4.46	-37.92
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017276659	1	33	-2.0	-124.36	296.00	4.63	-119.73
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017276660	0	34	-1.0	-39.56	301.47	5.05	-34.51
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1	REAL300017276661	0	40	-1.0	-41.17	335.45	5.90	-35.27
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017276662	0	40	-1.0	-54.39	355.77	6.37	-48.02
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C	REAL300017276663	0	42	-1.0	-46.55	348.77	4.13	-42.42
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017276664	0	37	-1.0	-40.79	330.70	5.85	-34.94
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL300017276665	0	38	-1.0	-44.71	320.71	1.27	-43.44
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017276666	0	43	-1.0	-41.70	364.01	7.30	-34.40
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(COC)=C1	REAL300017276667	0	41	-1.0	-44.47	337.55	4.17	-40.30
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017276668	0	36	-1.0	-55.54	325.41	6.24	-49.30
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C1	REAL300017276669	0	43	-1.0	-61.03	375.90	6.03	-55.00
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC=C1C(=O)OC	REAL300017276670	0	40	-1.0	-50.44	334.76	6.14	-44.30
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1Cl	REAL300017276671	0	37	-1.0	-44.51	317.76	5.65	-38.86
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017276672	0	46	-1.0	-55.54	377.62	2.89	-52.65
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017276673	0	41	-1.0	-39.44	350.27	4.97	-34.47
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017276674	0	34	-1.0	-53.74	315.46	6.03	-47.71
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C	REAL300017276675	0	42	-1.0	-42.20	352.17	1.82	-40.38
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C	REAL300017276676	0	39	-2.0	-108.39	329.37	6.12	-102.27
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017276677	0	36	-2.0	-106.63	325.71	5.43	-101.20
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017276678	0	43	-2.0	-94.56	365.95	3.54	-91.02
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC	REAL300017276679	0	44	-2.0	-105.74	362.91	6.43	-99.31
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC	REAL300017276680	0	43	-2.0	-106.04	353.72	5.91	-100.13
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1	REAL300017276681	0	43	-2.0	-124.15	359.94	5.07	-119.08
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C	REAL300017276682	0	42	-2.0	-120.07	342.47	6.60	-113.47
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C	REAL300017276683	0	40	-2.0	-120.23	331.82	4.22	-116.01
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1	REAL300017276684	0	44	-2.0	-120.59	367.10	4.74	-115.85
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017276685	0	47	-2.0	-96.90	385.54	6.07	-90.83
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC)C(C(=O)[O-])=C1	REAL300017276686	0	43	-2.0	-122.05	358.60	5.91	-116.14
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017276687	0	33	-2.0	-114.33	303.09	4.06	-110.27
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300017276688	0	36	-2.0	-108.99	310.87	4.44	-104.55
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017276689	0	42	-2.0	-122.41	350.95	4.72	-117.69
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017276690	0	46	-2.0	-96.49	390.68	6.26	-90.23
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017276691	0	40	-2.0	-99.05	358.04	5.82	-93.23
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1	REAL300017276692	0	43	-2.0	-101.23	360.61	5.94	-95.29
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1	REAL300017276693	0	49	-2.0	-97.04	403.06	6.87	-90.17
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017276694	0	36	-2.0	-107.68	337.08	5.77	-101.91
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017276695	0	36	-2.0	-103.34	337.46	6.37	-96.97
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C	REAL300017276696	0	42	-2.0	-104.61	343.13	6.73	-97.88
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300017276697	0	39	-2.0	-101.51	324.20	6.09	-95.42
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017276698	0	36	-2.0	-104.77	330.70	5.53	-99.24
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017276699	0	36	-2.0	-104.31	315.82	5.00	-99.31
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017276700	0	36	-2.0	-96.39	322.34	5.93	-90.46
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017276701	0	36	-2.0	-109.33	315.40	5.04	-104.29
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C	REAL300017276702	0	39	-2.0	-109.93	338.07	6.52	-103.41
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017276703	0	36	-2.0	-110.19	330.11	5.44	-104.75
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017276704	0	36	-2.0	-107.13	327.77	5.38	-101.75
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F	REAL300017276705	0	39	-2.0	-107.56	329.02	5.55	-102.01
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(C(=O)OCC)=C1	REAL300017276706	0	43	-1.0	-41.90	363.61	6.05	-35.85
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017276707	0	42	-1.0	-51.25	345.15	5.18	-46.07
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017276708	0	34	-1.0	-54.34	300.57	5.47	-48.87
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H](CCC)CC(=O)[O-]	REAL300017276709	0	53	-1.0	-63.00	410.84	7.61	-55.39
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017276710	0	37	-1.0	-45.06	331.20	6.09	-38.97
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017276711	0	35	-1.0	-52.07	314.72	5.77	-46.30
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1F	REAL300017276712	0	41	-1.0	-45.16	350.35	3.92	-41.24
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL300017276713	0	42	-1.0	-43.37	338.02	4.97	-38.40
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1Cl	REAL300017276714	0	38	-1.0	-53.67	339.65	5.26	-48.41
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(CC)C=CC=C1CC	REAL300017276715	0	46	-1.0	-52.81	331.50	7.82	-44.99
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC(S(C)(=O)=O)=C1C	REAL300017276716	0	46	-1.0	-57.91	369.27	3.62	-54.29
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C(=O)OC)=C1	REAL300017276717	0	37	-1.0	-41.91	328.64	4.07	-37.84
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C(=O)OC	REAL300017276718	0	43	-1.0	-48.83	367.20	7.07	-41.76
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017276719	0	45	-1.0	-43.40	386.96	7.86	-35.54
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017276720	0	40	-1.0	-55.55	349.38	6.30	-49.25
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017276721	0	40	-1.0	-54.07	366.09	6.82	-47.25
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)OC)=C1C	REAL300017276722	0	43	-1.0	-55.98	343.72	6.06	-49.92
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017276723	0	36	-1.0	-37.05	330.48	5.66	-31.39
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC(F)=C1OC	REAL300017276724	0	38	-1.0	-39.29	336.96	5.16	-34.13
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)N(C(C)C)N=C1C	REAL300017276725	0	46	-1.0	-44.53	359.20	4.92	-39.61
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1CCN(C(=O)OCC)CC1	REAL300017276726	0	48	-1.0	-61.36	372.36	4.59	-56.77
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C2=COC(C)=N2)C=C1	REAL300017276727	0	43	-1.0	-48.23	357.59	3.47	-44.76
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017276728	0	33	-1.0	-38.76	309.56	3.49	-35.27
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017276729	0	37	-1.0	-46.89	313.26	4.94	-41.95
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017276729	1	36	-2.0	-125.74	313.43	4.86	-120.88
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017276730	0	37	-1.0	-44.93	308.85	3.12	-41.81
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2CCCN12	REAL300017276731	0	38	-1.0	-47.52	309.97	3.88	-43.64
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017276732	0	42	-1.0	-43.41	336.18	5.08	-38.33
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=CC=C1Cl	REAL300017276733	0	38	-1.0	-57.52	323.65	4.70	-52.82
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C(=O)OC)SC2=CC=CC=C21	REAL300017276734	0	43	-1.0	-47.40	361.37	7.37	-40.03
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CC(=O)OC)C=C1	REAL300017276735	0	43	-1.0	-44.94	357.99	5.85	-39.09
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017276736	0	41	-1.0	-41.68	317.39	6.19	-35.49
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1	REAL300017276737	0	44	-1.0	-47.86	363.73	6.10	-41.76
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017276738	0	52	-1.0	-60.04	410.93	6.68	-53.36
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017276739	0	52	-1.0	-45.49	410.17	6.24	-39.25
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017276740	0	49	-1.0	-43.80	398.51	5.56	-38.24
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1	REAL300017276741	0	36	-1.0	-41.72	319.21	4.84	-36.88
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCN(C(C)=O)C2=C1	REAL300017276742	0	45	-1.0	-54.74	361.49	5.51	-49.23
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017276743	0	34	-1.0	-53.38	312.09	5.97	-47.41
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017276744	0	34	-1.0	-37.54	318.61	5.52	-32.02
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=C(C)C=C1OC	REAL300017276745	0	44	-1.0	-44.08	346.31	6.12	-37.96
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C(C)=C1	REAL300017276746	0	38	-1.0	-39.11	321.00	5.28	-33.83
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)OC)C(F)=C1	REAL300017276747	0	40	-1.0	-42.10	341.73	5.13	-36.97
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1OC	REAL300017276748	0	38	-1.0	-42.44	319.81	5.10	-37.34
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=CC=C1C	REAL300017276749	0	41	-1.0	-59.31	325.27	4.82	-54.49
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017276750	0	35	-1.0	-37.03	322.96	5.34	-31.69
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1C	REAL300017276751	0	41	-1.0	-56.72	340.20	5.44	-51.28
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C(Cl)=C(C(=O)OC)S1	REAL300017276752	0	40	-1.0	-41.27	353.88	4.92	-36.35
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NC(C)=O)C(F)=C1	REAL300017276753	0	41	-1.0	-44.97	343.30	3.39	-41.58
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=C(OC)C=C1Cl	REAL300017276754	0	42	-1.0	-54.47	352.85	4.61	-49.86
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017276755	0	38	-1.0	-43.24	327.94	4.10	-39.14
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017276756	0	37	-1.0	-39.68	326.80	5.51	-34.17
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(S(=O)(=O)NC)C(C)=C1	REAL300017276757	0	45	-1.0	-42.62	372.37	1.46	-41.16
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2SC(C(=O)OCC)=CC2=C1	REAL300017276758	0	46	-1.0	-41.91	397.40	7.50	-34.41
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(CC#N)=C1	REAL300017276759	0	38	-1.0	-41.66	324.72	5.62	-36.04
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C=C1Br	REAL300017276760	0	38	-1.0	-53.94	326.73	4.83	-49.11
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017276761	0	39	-1.0	-53.02	337.75	-0.10	-53.12
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1C)OCO2	REAL300017276762	0	40	-1.0	-56.22	321.82	4.18	-52.04
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1OC	REAL300017276763	0	40	-1.0	-43.24	322.92	5.74	-37.50
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017276764	0	34	-1.0	-51.26	310.68	5.88	-45.38
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=C(F)C=C1C	REAL300017276765	0	40	-1.0	-39.05	312.09	6.08	-32.97
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017276766	0	34	-1.0	-53.47	313.91	6.09	-47.38
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1OC)NC(=O)CO2	REAL300017276767	0	44	-1.0	-45.28	353.83	1.74	-43.54
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)S1	REAL300017276768	0	32	-1.0	-37.15	295.33	4.05	-33.10
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017276769	0	35	-1.0	-44.27	299.04	2.93	-41.34
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC(OC)=C1	REAL300017276770	0	37	-1.0	-43.37	305.63	1.79	-41.58
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017276771	0	34	-1.0	-41.13	301.43	5.01	-36.12
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)OC)C(OC)=C1	REAL300017276772	0	44	-1.0	-44.57	364.53	5.15	-39.42
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017276773	0	38	-1.0	-45.62	332.20	1.66	-43.96
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(OCC)=C1	REAL300017276774	0	41	-1.0	-44.88	333.83	4.68	-40.20
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL300017276775	0	45	-1.0	-52.19	359.03	5.93	-46.26
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017276776	0	38	-1.0	-39.38	337.61	5.54	-33.84
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017276777	0	36	-2.0	-105.66	335.05	6.34	-99.32
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1OC	REAL300017276778	0	40	-2.0	-113.98	331.69	5.10	-108.88
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017276779	0	37	-2.0	-112.37	318.25	3.00	-109.37
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017276780	0	40	-2.0	-100.35	340.94	6.24	-94.11
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017276781	0	36	-2.0	-109.27	325.54	6.13	-103.14
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017276782	0	42	-2.0	-97.97	353.07	6.55	-91.42
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017276783	0	36	-2.0	-106.06	308.61	4.98	-101.08
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017276784	0	39	-2.0	-100.64	331.67	5.74	-94.90
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C(C(=O)[O-])=C1	REAL300017276785	0	40	-2.0	-116.38	336.73	5.02	-111.36
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017276786	0	40	-2.0	-100.36	340.56	5.23	-95.13
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017276787	0	40	-2.0	-100.82	348.23	5.36	-95.46
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017276788	0	36	-2.0	-96.47	314.88	5.44	-91.03
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017276789	0	36	-2.0	-105.45	323.38	5.39	-100.06
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F	REAL300017276790	0	39	-2.0	-115.26	328.93	5.62	-109.64
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017276791	0	44	-2.0	-96.09	373.22	6.36	-89.73
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017276792	0	36	-2.0	-101.10	315.64	5.04	-96.06
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017276792	1	35	-3.0	-193.10	324.42	5.18	-187.92
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1	REAL300017276793	0	42	-2.0	-117.65	342.22	6.03	-111.62
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017276794	0	38	-2.0	-100.45	337.60	5.60	-94.85
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=C(C(=O)[O-])C=C1Cl	REAL300017276795	0	40	-2.0	-100.28	349.70	6.02	-94.26
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017276796	0	36	-2.0	-104.61	327.11	5.49	-99.12
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1	REAL300017276797	0	39	-2.0	-117.89	334.24	5.59	-112.30
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F	REAL300017276798	0	39	-2.0	-110.69	333.90	6.03	-104.66
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl	REAL300017276799	0	39	-2.0	-110.65	341.25	6.53	-104.12
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1	REAL300017276800	0	39	-2.0	-114.80	340.63	5.89	-108.91
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C	REAL300017276801	0	39	-2.0	-96.30	334.34	6.51	-89.79
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(OC)C=C1Cl	REAL300017276802	0	40	-2.0	-115.30	349.81	6.04	-109.26
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017276803	0	40	-2.0	-104.18	348.23	5.61	-98.57
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017276804	0	38	-2.0	-105.44	330.52	6.65	-98.79
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017276805	0	33	-2.0	-106.66	301.90	4.13	-102.53
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017276806	0	39	-2.0	-112.94	333.28	5.80	-107.14
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017276807	0	38	-2.0	-114.24	336.27	6.04	-108.20
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C	REAL300017276808	0	48	-2.0	-114.09	367.50	7.45	-106.64
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017276809	0	38	-2.0	-109.74	331.03	7.03	-102.71
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1	REAL300017276810	0	45	-2.0	-123.42	361.77	6.94	-116.48
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1	REAL300017276811	0	39	-2.0	-109.63	339.58	5.91	-103.72
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1	REAL300017276812	0	39	-2.0	-108.73	330.92	5.53	-103.20
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017276813	0	42	-2.0	-116.30	351.83	7.11	-109.19
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017276814	0	35	-1.0	-57.73	314.47	5.44	-52.29
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C#N)=CC=C1C	REAL300017276815	0	38	-1.0	-58.20	316.57	5.91	-52.29
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C(C(=O)N(C)C)=C1	REAL300017276816	0	48	-1.0	-50.30	384.62	3.76	-46.54
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1	REAL300017276817	0	42	-1.0	-44.51	356.27	5.56	-38.95
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL300017276818	0	39	-1.0	-40.38	327.78	5.69	-34.69
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC=C1Br	REAL300017276819	0	37	-1.0	-55.75	318.60	6.23	-49.52
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL300017276820	0	37	-1.0	-45.77	323.17	3.62	-42.15
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL300017276820	1	36	-2.0	-123.17	323.55	3.21	-119.96
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2=CC=CC=C2OC)N=C1	REAL300017276821	0	45	-1.0	-50.82	369.57	5.06	-45.76
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017276822	0	36	-1.0	-45.16	313.05	3.80	-41.36
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N(C)C(C)=O)C=C1	REAL300017276823	0	44	-1.0	-55.85	359.34	5.05	-50.80
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(OC)C=CS1	REAL300017276824	0	35	-1.0	-48.73	297.85	2.45	-46.28
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C(NC(C)=O)=C1	REAL300017276825	0	44	-1.0	-56.12	355.70	4.16	-51.96
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CCCC(F)(F)F	REAL300017276826	0	36	-1.0	-37.62	305.30	4.11	-33.51
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017276827	0	39	-1.0	-46.02	327.44	4.53	-41.49
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017276828	0	40	-1.0	-58.22	326.88	2.48	-55.74
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL300017276829	0	46	-1.0	-46.23	355.49	4.94	-41.29
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017276830	0	36	-1.0	-39.31	315.68	3.53	-35.78
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC=C1Cl	REAL300017276831	0	37	-1.0	-55.86	315.59	6.07	-49.79
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(OC)C=CC=C1OC	REAL300017276832	0	42	-1.0	-47.59	334.13	4.93	-42.66
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)C(C)=C1	REAL300017276833	0	36	-1.0	-42.00	313.16	3.62	-38.38
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017276834	0	40	-1.0	-42.33	333.79	3.48	-38.85
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017276835	0	33	-1.0	-41.38	304.16	4.24	-37.14
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL300017276836	0	43	-1.0	-42.06	354.63	6.12	-35.94
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C)=C1C#N	REAL300017276837	0	38	-1.0	-60.42	318.18	5.53	-54.89
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=CC(OC)=C1	REAL300017276838	0	42	-1.0	-45.80	339.94	2.98	-42.82
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017276839	0	35	-1.0	-56.19	314.98	5.79	-50.40
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)N=CN2C	REAL300017276840	0	40	-1.0	-51.58	329.23	5.74	-45.84
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=CC2=CC=CN=C21	REAL300017276841	0	42	-1.0	-49.92	326.81	5.74	-44.18
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CC)C(CC)=C1	REAL300017276842	0	46	-1.0	-42.88	358.08	6.96	-35.92
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=C([N+](=O)[O-])C=C1C	REAL300017276843	0	42	-1.0	-38.74	336.15	6.53	-32.21
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C)=C1Cl	REAL300017276844	0	37	-1.0	-56.25	312.80	5.97	-50.28
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)OC(C(=O)OC)=C1	REAL300017276845	0	40	-1.0	-56.67	337.73	4.35	-52.32
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(C)S1	REAL300017276846	0	37	-1.0	-41.80	315.25	4.89	-36.91
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=CC=C1F	REAL300017276847	0	37	-1.0	-41.04	302.48	5.38	-35.66
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CN=C1N	REAL300017276848	0	35	-1.0	-51.55	302.35	2.08	-49.47
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(CC)S1	REAL300017276849	0	36	-1.0	-42.20	311.97	3.11	-39.09
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017276850	0	40	-1.0	-63.57	330.18	6.74	-56.83
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSN=C1C(=O)OC	REAL300017276851	0	36	-1.0	-57.36	312.82	3.51	-53.85
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(C(=O)OC)N=CS1	REAL300017276852	0	35	-2.0	-132.18	324.76	2.23	-129.95
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C(=O)OC)N=CS1	REAL300017276852	1	36	-1.0	-47.51	317.62	2.74	-44.77
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL300017276853	0	40	-1.0	-40.69	329.56	5.79	-34.90
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017276854	0	42	-1.0	-52.14	342.38	2.91	-49.23
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017276855	0	45	-1.0	-42.62	341.48	2.93	-39.69
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)C(C(=O)OC)=C1	REAL300017276856	0	41	-1.0	-49.01	344.14	4.52	-44.49
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017276857	0	33	-1.0	-39.27	292.81	3.02	-36.25
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C)=C1F	REAL300017276858	0	37	-1.0	-42.83	300.63	5.00	-37.83
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)C(C)C)C=C1	REAL300017276859	0	45	-1.0	-44.26	363.48	6.22	-38.04
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017276860	0	37	-1.0	-42.25	326.00	5.77	-36.48
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017276861	0	37	-1.0	-38.43	326.57	5.75	-32.68
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017276862	0	34	-1.0	-41.07	299.14	5.24	-35.83
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017276862	1	33	-2.0	-123.22	304.29	4.94	-118.28
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC(F)=C1	REAL300017276863	0	37	-1.0	-41.86	308.78	5.11	-36.75
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)C(OC)=C1	REAL300017276864	0	37	-1.0	-42.63	323.32	2.35	-40.28
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL300017276865	0	38	-1.0	-43.23	330.12	5.65	-37.58
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)OC)N=C1	REAL300017276866	0	39	-1.0	-42.40	331.70	3.13	-39.27
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017276867	0	33	-1.0	-39.87	297.30	3.73	-36.14
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017276867	1	32	-2.0	-116.76	302.54	3.90	-112.86
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(COC)C=C1	REAL300017276868	0	41	-1.0	-42.04	336.11	4.13	-37.91
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL300017276869	0	39	-1.0	-40.49	324.11	4.94	-35.55
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1	REAL300017276870	0	40	-1.0	-42.42	352.46	5.53	-36.89
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017276871	0	37	-1.0	-54.71	325.60	2.88	-51.83
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC)N=C1	REAL300017276872	0	40	-1.0	-41.98	330.00	1.92	-40.06
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300017276873	0	43	-1.0	-52.35	366.07	2.61	-49.74
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(NC(C)=O)=C1	REAL300017276874	0	41	-1.0	-45.81	343.63	3.49	-42.32
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCCN(C(C)=O)C2=C1	REAL300017276875	0	48	-1.0	-54.23	373.58	6.03	-48.20
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017276876	0	37	-1.0	-57.91	307.60	3.47	-54.44
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C	REAL300017276877	0	40	-1.0	-52.04	334.90	6.52	-45.52
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1OC	REAL300017276878	0	44	-1.0	-55.14	363.79	2.10	-53.04
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCN(C(C)=O)CCC2=C1	REAL300017276879	0	51	-1.0	-46.72	393.43	6.31	-40.41
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)OC)C(C(F)(F)F)=C1	REAL300017276880	0	43	-1.0	-41.81	365.94	5.84	-35.97
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(C)C)=CC=C1Cl	REAL300017276881	0	43	-1.0	-55.81	354.39	7.32	-48.49
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017276882	0	37	-1.0	-54.54	316.98	6.15	-48.39
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017276883	0	37	-1.0	-54.53	320.14	6.73	-47.80
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)NCCOC)=C1	REAL300017276884	0	48	-1.0	-52.25	394.01	2.65	-49.60
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OCC)=CC=C1OC	REAL300017276885	0	47	-1.0	-47.66	379.63	6.16	-41.50
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C(C(=O)OCC)=C1	REAL300017276886	0	46	-1.0	-43.49	372.68	6.46	-37.03
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(CC(=O)OCC)=C1	REAL300017276887	0	46	-1.0	-44.41	381.30	6.81	-37.60
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(=O)NC)=C1OC	REAL300017276888	0	45	-1.0	-46.56	376.68	4.34	-42.22
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OCC)=C(C)C=C1F	REAL300017276889	0	46	-1.0	-41.99	372.88	6.55	-35.44
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017276890	0	40	-1.0	-41.47	343.04	6.49	-34.98
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OCC)=CC=C1F	REAL300017276891	0	43	-1.0	-43.93	356.80	5.99	-37.94
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017276892	0	44	-1.0	-43.88	356.67	7.86	-36.02
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](CCC)CC(=O)[O-])C=C1	REAL300017276893	0	48	-1.0	-47.17	401.63	2.25	-44.92
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1Br	REAL300017276894	0	37	-1.0	-44.20	320.95	5.75	-38.45
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)C(C(=O)C(=O)OCC)=C1	REAL300017276895	0	46	-1.0	-46.92	384.99	5.65	-41.27
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017276896	0	38	-1.0	-41.79	327.94	5.29	-36.50
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017276897	0	37	-1.0	-42.79	313.22	5.27	-37.52
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)N=C1C	REAL300017276898	0	36	-1.0	-50.23	307.89	4.03	-46.20
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Br)N(C)C(C)=N1	REAL300017276899	0	37	-1.0	-48.80	319.92	3.75	-45.05
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Br)N(C)C(C)=N1	REAL300017276899	1	36	-2.0	-128.35	324.27	3.91	-124.44
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017276900	0	35	-1.0	-39.58	304.44	3.17	-36.41
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC(C)(C)C(=O)OC	REAL300017276901	0	42	-1.0	-46.68	329.47	4.40	-42.28
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)N(C)CC)=C1	REAL300017276902	0	47	-1.0	-51.35	374.75	5.31	-46.04
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)OC)C=C1F	REAL300017276903	0	40	-1.0	-53.64	341.20	5.54	-48.10
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1OC	REAL300017276904	0	45	-1.0	-58.40	377.77	4.17	-54.23
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C(C(=O)OC(C)C)=C1	REAL300017276905	0	49	-1.0	-43.99	392.92	7.17	-36.82
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(S(=O)(=O)CCC)C=C1	REAL300017276906	0	46	-1.0	-50.95	384.70	3.62	-47.33
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1(C(=O)OC)CCCC1	REAL300017276907	0	46	-1.0	-40.91	350.84	6.07	-34.84
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(COC)=C1	REAL300017276908	0	41	-1.0	-40.90	352.77	4.60	-36.30
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C)=C1	REAL300017276909	0	40	-1.0	-39.38	335.45	5.89	-33.49
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017276910	0	45	-1.0	-41.27	386.96	7.85	-33.42
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(CC(=O)OC)=C1	REAL300017276911	0	43	-1.0	-49.98	359.42	5.89	-44.09
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC12CCC(CC1)C2	REAL300017276912	0	44	-1.0	-41.12	329.30	5.83	-35.29
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1Br	REAL300017276913	0	40	-1.0	-42.13	341.66	6.42	-35.71
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1(C(=O)OC)CCC1	REAL300017276914	0	43	-1.0	-40.86	340.22	5.33	-35.53
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017276915	0	34	-1.0	-37.56	313.95	4.64	-32.92
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(COC)=CC(C(=O)OC)=C1	REAL300017276916	0	47	-1.0	-46.05	390.81	4.74	-41.31
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(COC)=CC(C(=O)OCC)=C1	REAL300017276917	0	50	-1.0	-46.11	412.67	5.67	-40.44
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1(C(=O)OC)CCCCC1	REAL300017276918	0	49	-1.0	-40.70	361.32	6.49	-34.21
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(OC)C=CC=C1OC(F)(F)F	REAL300017276919	0	42	-1.0	-45.02	350.62	5.42	-39.60
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300017276920	0	35	-2.0	-137.13	312.03	3.33	-133.80
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300017276920	1	36	-1.0	-46.33	300.11	2.83	-43.50
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CNC2=CC=CC=C12	REAL300017276921	0	38	-1.0	-57.06	314.71	4.73	-52.33
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1	REAL300017276922	0	47	-1.0	-49.61	380.74	8.20	-41.41
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017276923	0	37	-1.0	-43.11	335.66	6.24	-36.87
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017276924	0	37	-1.0	-43.80	326.54	5.82	-37.98
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Br)C=CC(OC)=C1F	REAL300017276925	0	38	-1.0	-42.87	332.17	4.69	-38.18
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Br)C=CC(OC)=C1F	REAL300017276925	1	37	-2.0	-124.95	332.49	4.70	-120.25
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=C(C)C=C(C#N)C=C1C	REAL300017276926	0	44	-1.0	-39.82	355.28	6.77	-33.05
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CCC(C)(C)C1CC1	REAL300017276927	0	46	-1.0	-39.73	344.80	5.90	-33.83
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017276928	0	38	-1.0	-43.36	330.60	6.15	-37.21
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CCCC(C)(F)F	REAL300017276929	0	39	-1.0	-39.67	319.79	4.64	-35.03
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CCCC1=CC=CC=C1	REAL300017276930	0	43	-1.0	-40.89	347.35	6.74	-34.15
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017276931	0	36	-2.0	-101.15	319.94	5.05	-96.10
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017276931	1	35	-3.0	-185.96	328.07	5.19	-180.77
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)OC(C(N)=O)=C1	REAL300017276932	0	38	-1.0	-60.47	319.39	0.40	-60.07
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(CC(=O)[O-])=CC(OC)=C1OC	REAL300017276933	0	47	-2.0	-108.18	389.29	5.68	-102.50
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC	REAL300017276934	0	40	-2.0	-108.51	331.73	5.11	-103.40
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017276935	0	36	-2.0	-113.35	306.74	4.94	-108.41
CCCC1=CC=CC=C1S(=O)(=O)N[C@@H](CCC)CC(=O)[O-]	REAL300017276936	0	43	-1.0	-43.66	333.94	6.94	-36.72
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017276937	0	43	-1.0	-46.31	342.34	5.23	-41.08
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC=C1C(F)F	REAL300017276938	0	34	-1.0	-59.58	291.42	4.91	-54.67
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017276939	0	40	-1.0	-42.18	332.72	6.04	-36.14
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)N(CC2=CC=CC=C2)N=C1C	REAL300017276940	0	50	-1.0	-44.71	394.65	7.07	-37.64
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017276941	0	39	-1.0	-58.96	316.75	5.27	-53.69
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCN2C(C)=O	REAL300017276942	0	54	-1.0	-56.81	406.91	6.79	-50.02
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CN1C	REAL300017276943	0	41	-1.0	-48.86	338.94	4.65	-44.21
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1	REAL300017276944	0	48	-1.0	-42.09	376.57	4.46	-37.63
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017276945	0	49	-1.0	-58.48	393.17	7.11	-51.37
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCN(C(=O)CC)C2=C1	REAL300017276946	0	48	-1.0	-54.01	383.28	6.38	-47.63
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017276947	0	41	-1.0	-44.54	332.70	4.04	-40.50
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=NN1C1CCC1	REAL300017276948	0	41	-1.0	-43.69	318.69	4.27	-39.42
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017276949	0	44	-1.0	-43.31	349.90	5.02	-38.29
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017276950	0	38	-3.0	-198.98	337.81	5.48	-193.50
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1O	REAL300017276951	0	40	-2.0	-106.28	337.59	4.58	-101.70
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017276952	0	36	-3.0	-198.07	309.43	4.04	-194.03
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017276952	1	37	-2.0	-117.33	317.37	3.37	-113.96
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017276953	0	35	-2.0	-110.88	306.99	3.17	-107.71
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)NN=C1C(=O)[O-]	REAL300017276954	0	36	-2.0	-114.38	295.28	2.33	-112.05
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1C	REAL300017276955	0	39	-2.0	-118.21	327.60	6.20	-112.01
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017276956	0	33	-2.0	-106.68	302.39	3.83	-102.85
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017276957	0	40	-1.0	-46.09	349.86	5.37	-40.72
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017276958	0	40	-1.0	-44.15	333.18	1.69	-42.46
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Br)C=CO1	REAL300017276959	0	30	-2.0	-120.80	287.77	3.06	-117.74
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Br)C=CO1	REAL300017276959	1	31	-1.0	-41.49	284.38	3.25	-38.24
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2CCCCN12	REAL300017276960	0	41	-1.0	-50.34	317.09	4.18	-46.16
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(OC)C(F)=C1	REAL300017276961	0	38	-1.0	-41.14	326.83	3.91	-37.23
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(OC)C=C1F	REAL300017276962	0	38	-1.0	-41.31	316.00	3.74	-37.57
CCCCCOC1=CC=C(S(=O)(=O)N[C@@H](CCC)CC(=O)[O-])C=C1C(C)C	REAL300017276963	0	59	-1.0	-43.13	456.93	9.06	-34.07
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(OC)C=C1C(C)C	REAL300017276964	0	50	-1.0	-56.90	378.92	6.65	-50.25
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC=C1OC(C)C	REAL300017276965	0	44	-1.0	-59.17	354.69	6.32	-52.85
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)SC=C1C	REAL300017276966	0	37	-1.0	-39.60	300.45	4.93	-34.67
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OC(C)C2	REAL300017276967	0	42	-1.0	-45.84	332.13	5.31	-40.53
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(C(C)(C)C)S1	REAL300017276968	0	42	-1.0	-43.79	351.46	4.10	-39.69
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1	REAL300017276969	0	42	-1.0	-44.00	350.71	6.66	-37.34
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC(F)=C1OC	REAL300017276970	0	38	-1.0	-43.63	317.95	5.06	-38.57
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC(F)=C1OC	REAL300017276970	1	37	-2.0	-125.91	320.11	5.08	-120.83
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)SC(C)=C1Br	REAL300017276971	0	37	-1.0	-38.74	324.38	5.74	-33.00
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=C(C)C=C1Br	REAL300017276972	0	37	-1.0	-39.87	328.11	6.49	-33.38
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CCC2C	REAL300017276973	0	51	-1.0	-56.92	390.31	6.46	-50.46
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017276974	0	40	-1.0	-44.73	335.94	5.03	-39.70
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CC2C	REAL300017276975	0	48	-1.0	-57.66	380.05	5.99	-51.67
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC=C1Cl	REAL300017276976	0	31	-1.0	-53.38	285.42	4.21	-49.17
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=NN1C	REAL300017276977	0	34	-1.0	-41.24	305.00	2.70	-38.54
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017276978	0	36	-1.0	-38.88	316.41	3.58	-35.30
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C2N=CC=CN2N=C1C	REAL300017276979	0	39	-1.0	-53.50	321.65	3.69	-49.81
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1	REAL300017276980	0	43	-1.0	-54.86	315.79	4.90	-49.96
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017276981	0	38	-1.0	-54.68	334.93	5.29	-49.39
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=NON=C2C=C1	REAL300017276982	0	35	-1.0	-38.67	297.20	3.22	-35.45
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017276983	0	37	-1.0	-44.18	319.77	5.94	-38.24
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017276984	0	38	-1.0	-54.18	334.92	5.26	-48.92
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017276985	0	37	-1.0	-49.70	327.44	4.12	-45.58
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C2CC2)=NN1C	REAL300017276986	0	41	-1.0	-45.77	329.75	4.13	-41.64
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=C(C)C(F)=C1C	REAL300017276987	0	43	-1.0	-42.23	332.67	6.61	-35.62
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(OC)=C1OC	REAL300017276988	0	42	-1.0	-46.70	338.59	4.37	-42.33
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017276989	0	43	-1.0	-50.65	351.11	1.68	-48.97
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C(C#N)=C1	REAL300017276990	0	35	-1.0	-36.95	322.98	5.34	-31.61
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=COC2=CC=CC=C12	REAL300017276991	0	37	-1.0	-54.58	310.07	5.02	-49.56
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC(OC)=C1OC	REAL300017276992	0	42	-1.0	-45.86	341.83	4.72	-41.14
CCC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(C(=O)OC)=C(Br)O1	REAL300017276993	0	36	-2.0	-113.38	342.96	3.87	-109.51
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=C(Br)O1	REAL300017276993	1	37	-1.0	-42.15	342.00	4.24	-37.91
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)N=C1C1CCCC1	REAL300017276994	0	47	-1.0	-55.17	365.95	5.47	-49.70
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C#N)SC2=CC=CC=C21	REAL300017276995	0	38	-1.0	-43.84	328.96	6.17	-37.67
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1	REAL300017276996	0	40	-2.0	-108.22	353.23	5.50	-102.72
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)N=C1C1CC1	REAL300017276997	0	41	-1.0	-55.47	333.65	4.51	-50.96
CCC[C@@H](CC(=O)[O-])NC(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017276998	0	36	-1.0	-51.05	328.11	8.47	-42.58
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017276999	0	38	-1.0	-44.09	320.27	3.97	-40.12
CCC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017277000	0	38	-1.0	-56.73	336.09	5.34	-51.39
CC1=CC=C(CS(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1F	REAL300017285496	0	35	-1.0	-46.37	312.13	6.18	-40.19
CC1=C(Br)C=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1[N+](=O)[O-]	REAL300017285497	0	34	-1.0	-49.86	319.27	6.09	-43.77
COC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC(F)=C1F	REAL300017285498	0	35	-1.0	-49.37	321.81	5.17	-44.20
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017285499	0	41	-1.0	-55.28	340.51	5.87	-49.41
CN(C1(C(=O)[O-])CC1)S(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017285500	0	47	-1.0	-45.17	344.51	6.12	-39.05
CC1=NC2=C(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)C=CC=C2C=C1	REAL300017285501	0	37	-1.0	-55.93	317.51	6.37	-49.56
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017285502	0	37	-1.0	-49.53	326.44	6.65	-42.88
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017285503	0	40	-1.0	-53.68	334.48	2.91	-50.77
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285504	0	43	-1.0	-49.54	377.48	5.90	-43.64
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017285505	0	30	-1.0	-40.59	302.43	5.50	-35.09
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC=C1Cl	REAL300017285506	0	32	-1.0	-50.73	291.72	5.51	-45.22
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017285507	0	35	-1.0	-61.26	304.33	5.41	-55.85
CC1=CSC(C2=CC=C(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)C=C2)=N1	REAL300017285508	0	38	-1.0	-51.11	349.48	6.09	-45.02
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1F	REAL300017285509	0	35	-1.0	-46.47	331.64	5.73	-40.74
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285510	0	38	-1.0	-50.53	337.02	5.89	-44.64
CC1=C(Br)C=CC=C1CS(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285511	0	35	-1.0	-55.98	309.79	6.09	-49.89
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017285512	0	32	-1.0	-59.22	303.67	5.59	-53.63
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017285513	0	29	-1.0	-48.62	294.24	5.56	-43.06
CC1=CC(C(N)=O)=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285514	0	36	-1.0	-62.49	312.14	1.86	-60.63
CCCCCCCCOC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1	REAL300017285515	0	54	-1.0	-55.17	437.85	9.17	-46.00
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1	REAL300017285516	0	44	-1.0	-56.48	366.09	6.77	-49.71
CCCOC1=CC=C(Br)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285517	0	39	-1.0	-47.85	348.39	6.93	-40.92
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017285518	0	35	-1.0	-43.70	313.31	6.32	-37.38
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CCC1=CC=CC=C1F	REAL300017285519	0	35	-1.0	-45.28	312.49	6.28	-39.00
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017285520	0	35	-1.0	-44.37	319.55	6.62	-37.75
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285521	0	33	-1.0	-45.38	311.67	5.23	-40.15
COC1=CC2=C(C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1)C(=O)NCCC2	REAL300017285522	0	44	-1.0	-56.56	360.71	3.64	-52.92
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)S2)C1	REAL300017285523	0	40	-1.0	-46.38	350.29	5.18	-41.20
CC1=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)SC2=CC=C(C#N)C=C12	REAL300017285524	0	36	-1.0	-45.08	332.37	7.03	-38.05
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(C(N)=O)=C(Br)C=C1F	REAL300017285525	0	33	-1.0	-43.71	312.72	2.01	-41.70
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017285526	0	32	-1.0	-58.48	306.62	5.69	-52.79
CCC(C)OC1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285527	0	42	-1.0	-54.68	347.04	6.07	-48.61
CC(CC(F)(F)F)CS(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285528	0	34	-1.0	-41.19	296.92	4.97	-36.22
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017285529	0	36	-1.0	-50.47	321.96	6.20	-44.27
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)=C2)=N1	REAL300017285530	0	41	-1.0	-50.67	346.73	4.30	-46.37
COC1=CC(F)=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285531	0	33	-1.0	-46.04	290.64	4.67	-41.37
COC(=O)C1=C(C)C=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)O1	REAL300017285532	0	35	-1.0	-50.41	314.65	3.77	-46.64
CCC1=NC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CN1CC1CC1	REAL300017285533	0	42	-1.0	-58.21	354.62	6.34	-51.87
CC(=O)N1CC2=CC=C(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)C=C2C1	REAL300017285534	0	40	-1.0	-60.95	340.02	4.94	-56.01
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017285535	0	32	-1.0	-54.07	297.94	3.77	-50.30
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017285536	0	32	-1.0	-51.23	307.95	4.42	-46.81
CCCOC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1C(C)C	REAL300017285537	0	48	-1.0	-52.18	387.67	7.48	-44.70
CC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C(C)=C1[N+](=O)[O-]	REAL300017285538	0	37	-1.0	-42.16	322.62	6.93	-35.23
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017285539	0	42	-1.0	-47.95	364.76	6.99	-40.96
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017285540	0	43	-1.0	-53.60	373.70	7.78	-45.82
COC(CS(=O)(=O)N(C)C1(C(=O)[O-])CC1)C1=CC=C(F)C=C1	REAL300017285541	0	39	-1.0	-62.97	325.28	5.59	-57.38
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017285542	0	41	-1.0	-56.22	340.84	5.90	-50.32
COC(=O)NC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1Cl	REAL300017285543	0	37	-1.0	-52.60	338.82	3.30	-49.30
COC(=O)C1=CC=CC2=C(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)C=CC=C12	REAL300017285544	0	41	-1.0	-50.27	349.16	7.49	-42.78
COC(=O)NC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1C	REAL300017285545	0	40	-1.0	-56.69	342.17	3.52	-53.17
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CC1(C(F)F)CCCC1	REAL300017285546	0	38	-1.0	-54.85	301.73	5.72	-49.13
CCOC1(CS(=O)(=O)N(C)C2(C(=O)[O-])CC2)CCOCC1	REAL300017285547	0	43	-1.0	-58.08	331.56	3.11	-54.97
COC(=O)C1=CC(F)=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1F	REAL300017285548	0	35	-1.0	-46.38	321.31	5.29	-41.09
CC(=O)N1CCC2=CC(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)=C(Cl)C=C21	REAL300017285549	0	40	-1.0	-52.74	351.40	6.35	-46.39
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(C(F)(F)F)=NN1C	REAL300017285550	0	32	-1.0	-45.26	300.86	3.38	-41.88
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017285551	0	40	-1.0	-54.20	357.72	8.47	-45.73
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285552	0	32	-1.0	-44.87	301.14	6.04	-38.83
CC1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1Br	REAL300017285553	0	32	-1.0	-44.88	289.57	5.71	-39.17
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285554	0	35	-1.0	-68.31	319.45	5.42	-62.89
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017285555	0	37	-1.0	-53.40	314.40	2.18	-51.22
COC1=CC(Br)=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285556	0	33	-1.0	-51.29	307.01	4.35	-46.94
COC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC=C1[N+](=O)[O-]	REAL300017285557	0	35	-1.0	-50.65	311.75	5.18	-45.47
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285558	0	35	-1.0	-44.91	307.42	6.20	-38.71
COCCN1C=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=N1	REAL300017285559	0	36	-1.0	-53.26	315.67	2.02	-51.24
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285560	0	42	-1.0	-45.81	349.41	6.15	-39.66
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017285561	0	36	-1.0	-57.58	320.58	4.97	-52.61
CCCCCCCCN1N=C(C)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1C	REAL300017285562	0	56	-1.0	-45.39	446.72	9.25	-36.14
CC(C)S(=O)(=O)NC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1F	REAL300017285563	0	43	-1.0	-54.26	367.44	2.36	-51.90
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017285564	0	37	-1.0	-45.26	335.12	6.92	-38.34
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017285565	0	29	-1.0	-49.29	283.27	5.08	-44.21
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017285566	0	32	-1.0	-61.49	295.23	5.25	-56.24
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017285567	0	36	-1.0	-66.85	320.86	2.29	-64.56
CCN1C(=O)OC2=CC(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)=CC=C21	REAL300017285568	0	38	-1.0	-56.83	332.20	5.37	-51.46
CC1=C(Br)C=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285569	0	32	-1.0	-54.48	287.10	5.40	-49.08
COC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC=C1Br	REAL300017285570	0	33	-1.0	-50.53	306.14	4.40	-46.13
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1	REAL300017285571	0	32	-1.0	-54.43	322.77	1.59	-52.84
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017285572	0	32	-1.0	-56.81	300.31	3.50	-53.31
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1	REAL300017285573	0	40	-1.0	-52.86	333.71	5.69	-47.17
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1	REAL300017285574	0	37	-1.0	-56.43	336.12	1.14	-55.29
CCS(=O)(=O)NCCC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)S1	REAL300017285575	0	43	-1.0	-52.81	397.23	2.34	-50.47
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C(OC)=C1	REAL300017285576	0	44	-1.0	-54.99	379.02	2.23	-52.76
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(CCNC(=O)C(C)(C)C)S1	REAL300017285577	0	48	-1.0	-51.04	416.75	5.69	-45.35
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1F	REAL300017285578	0	43	-1.0	-54.36	377.68	2.85	-51.51
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCCC1	REAL300017285579	0	44	-1.0	-51.76	365.76	5.31	-46.45
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1F	REAL300017285580	0	40	-1.0	-54.55	356.19	2.06	-52.49
CCC(=O)NCC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC=C1OC	REAL300017285581	0	46	-1.0	-57.71	387.17	3.57	-54.14
COC1=CC=C(Br)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285582	0	33	-1.0	-48.65	304.12	4.66	-43.99
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017285583	0	44	-1.0	-55.37	369.97	4.87	-50.50
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285584	0	38	-1.0	-67.02	334.02	3.25	-63.77
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017285585	0	31	-1.0	-49.94	304.48	4.34	-45.60
CC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC=C1Br	REAL300017285586	0	34	-1.0	-51.22	315.27	5.54	-45.68
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285587	0	34	-1.0	-55.82	312.01	5.64	-50.18
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(Br)=CC(C#N)=C1	REAL300017285588	0	30	-1.0	-50.71	298.32	5.43	-45.28
CCOC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1Br	REAL300017285589	0	36	-1.0	-51.86	327.99	5.32	-46.54
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017285590	0	43	-1.0	-45.26	378.89	4.18	-41.08
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017285591	0	32	-1.0	-51.09	296.02	5.52	-45.57
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285592	0	42	-1.0	-46.47	364.89	6.89	-39.58
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=C(Cl)C=C(F)C=C1Br	REAL300017285593	0	29	-1.0	-53.32	284.64	6.19	-47.13
COC1=C(C)C=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1C	REAL300017285594	0	39	-1.0	-46.30	333.23	5.51	-40.79
CC(C)CCOC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1	REAL300017285595	0	45	-1.0	-55.17	369.42	6.56	-48.61
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017285596	0	43	-1.0	-55.66	351.54	6.43	-49.23
CC(C)COC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1	REAL300017285597	0	42	-1.0	-55.32	350.46	5.96	-49.36
CCCOC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1	REAL300017285598	0	39	-1.0	-52.69	329.06	5.45	-47.24
COC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1Cl	REAL300017285599	0	33	-1.0	-52.37	301.78	4.27	-48.10
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017285600	0	33	-1.0	-52.25	311.51	4.56	-47.69
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC=C1OC(C)C	REAL300017285601	0	42	-1.0	-52.63	345.58	6.01	-46.62
COCCOC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1	REAL300017285602	0	40	-1.0	-57.88	342.49	3.73	-54.15
COCCOC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1C	REAL300017285603	0	43	-1.0	-54.59	361.26	4.66	-49.93
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285604	0	40	-1.0	-60.77	346.97	4.09	-56.68
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017285605	0	44	-1.0	-45.02	368.08	4.09	-40.93
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285606	0	39	-1.0	-63.74	325.97	4.23	-59.51
CC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C(Br)=C1	REAL300017285607	0	32	-1.0	-44.61	291.96	5.86	-38.75
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl	REAL300017285608	0	35	-1.0	-47.17	331.51	2.75	-44.42
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285609	0	35	-1.0	-51.03	320.98	6.70	-44.33
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL300017285610	0	30	-1.0	-50.72	292.49	5.22	-45.50
CC1=CC(Br)=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285611	0	32	-1.0	-42.76	290.05	5.83	-36.93
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1C	REAL300017285612	0	37	-1.0	-58.95	305.87	7.56	-51.39
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285613	0	35	-1.0	-51.36	325.55	5.90	-45.46
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285614	0	38	-1.0	-58.23	329.38	2.73	-55.50
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F	REAL300017285615	0	33	-1.0	-39.17	305.23	6.36	-32.81
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(Cl)C(C#N)=C1	REAL300017285616	0	30	-1.0	-51.09	292.43	5.23	-45.86
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1	REAL300017285617	0	45	-1.0	-56.87	368.72	5.95	-50.92
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017285618	0	41	-1.0	-51.64	372.26	2.47	-49.17
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1	REAL300017285619	0	37	-1.0	-58.59	334.13	0.41	-58.18
CC(=O)NCCC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)S1	REAL300017285620	0	39	-1.0	-51.78	357.73	3.64	-48.14
COC(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)O1	REAL300017285621	0	32	-1.0	-50.55	295.44	3.23	-47.32
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017285622	0	31	-1.0	-55.68	273.33	6.33	-49.35
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017285623	0	32	-1.0	-41.65	318.88	6.48	-35.17
CCOC(=O)C1=C(C)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C(C)N1	REAL300017285624	0	42	-1.0	-44.74	354.94	5.35	-39.39
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017285625	0	29	-1.0	-49.49	277.28	5.51	-43.98
CC1=NC(C2=CC=C(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)S2)=CS1	REAL300017285626	0	35	-1.0	-49.26	339.94	5.29	-43.97
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017285627	0	49	-1.0	-55.15	392.08	7.85	-47.30
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017285628	0	39	-1.0	-58.82	353.48	4.01	-54.81
COC(=O)C1=CC=C(C)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285629	0	38	-1.0	-50.23	323.48	5.85	-44.38
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017285630	0	31	-1.0	-44.51	294.36	6.72	-37.79
COC1=CC(F)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1OC	REAL300017285631	0	37	-1.0	-47.77	320.68	3.81	-43.96
COC1=CC(C)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1OC	REAL300017285632	0	40	-1.0	-48.51	329.71	4.47	-44.04
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017285633	0	31	-1.0	-47.44	299.09	6.94	-40.50
CC1=CC2=CC=CN=C2C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285634	0	37	-1.0	-55.62	317.29	6.45	-49.17
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017285635	0	32	-1.0	-49.11	300.03	5.63	-43.48
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL300017285636	0	34	-1.0	-56.62	299.60	0.53	-56.09
CC1=CC(Cl)=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285637	0	32	-1.0	-42.70	285.48	5.72	-36.98
CCOC(=O)C1CCCN1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285638	0	40	-1.0	-62.03	330.52	5.00	-57.03
CNC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CN1C	REAL300017285639	0	37	-1.0	-56.48	321.54	2.02	-54.46
COC1=CC(C)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C(C)=C1	REAL300017285640	0	39	-1.0	-47.49	309.94	5.24	-42.25
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017285641	0	37	-1.0	-47.25	327.24	4.22	-43.03
COC(=O)C1=CC=C(CS(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1	REAL300017285642	0	38	-1.0	-44.60	340.23	6.14	-38.46
COC(=O)C1CCN(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)CC1	REAL300017285643	0	40	-1.0	-60.76	329.58	3.99	-56.77
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017285644	0	40	-1.0	-55.85	331.70	4.57	-51.28
COC(=O)C1=CC=CC(CS(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285645	0	38	-1.0	-52.40	340.22	6.12	-46.28
CCOC(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)O1	REAL300017285646	0	35	-1.0	-50.61	318.76	4.12	-46.49
COC(=O)CCOC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1	REAL300017285647	0	42	-1.0	-59.37	364.32	5.31	-54.06
COC1=CC(C)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1C	REAL300017285648	0	39	-1.0	-47.89	323.65	5.42	-42.47
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017285649	0	33	-1.0	-59.47	294.64	4.79	-54.68
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017285650	0	32	-1.0	-47.06	287.44	6.09	-40.97
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017285651	0	31	-1.0	-44.40	298.91	6.83	-37.57
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285652	0	34	-1.0	-58.29	277.00	6.87	-51.42
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017285653	0	31	-1.0	-39.63	298.77	5.86	-33.77
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=C(Br)C=CS1	REAL300017285654	0	26	-1.0	-44.03	270.13	4.47	-39.56
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017285655	0	33	-1.0	-48.97	286.72	5.18	-43.79
CC1=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C2=CC=CN=C2C=C1	REAL300017285656	0	37	-1.0	-56.34	302.26	5.07	-51.27
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017285657	0	31	-1.0	-57.32	290.10	3.72	-53.60
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017285658	0	37	-1.0	-52.91	321.06	3.76	-49.15
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017285659	0	28	-1.0	-41.82	284.68	3.74	-38.08
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017285660	0	31	-1.0	-41.28	290.23	5.27	-36.01
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017285661	0	31	-1.0	-48.42	300.66	5.54	-42.88
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285662	0	38	-1.0	-60.27	341.60	2.85	-57.42
CCN1C=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C([N+](=O)[O-])=N1	REAL300017285663	0	34	-1.0	-46.11	312.07	5.38	-40.73
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017285664	0	31	-1.0	-72.88	294.75	5.70	-67.18
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017285665	0	31	-1.0	-48.41	290.85	5.17	-43.24
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017285666	0	36	-1.0	-57.08	328.42	4.92	-52.16
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017285667	0	31	-1.0	-47.98	298.93	6.83	-41.15
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017285668	0	43	-1.0	-54.15	367.47	7.71	-46.44
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F	REAL300017285669	0	37	-1.0	-52.41	335.53	1.31	-51.10
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F	REAL300017285669	1	36	-2.0	-106.45	332.27	1.40	-105.05
CCC(=O)C1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285670	0	37	-1.0	-62.39	317.25	5.68	-56.71
CCOC(=O)N1CCN(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)CC1	REAL300017285671	0	42	-1.0	-44.70	344.20	3.37	-41.33
COC1=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C2=CC=C(Cl)N=C2C=C1	REAL300017285672	0	38	-1.0	-49.56	336.24	5.61	-43.95
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017285673	0	39	-1.0	-55.23	343.30	5.93	-49.30
CC(C)CCN(CCC(C)C)S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285674	0	51	-1.0	-45.05	390.82	7.44	-37.61
COC(=O)C1=CC=C(Br)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285675	0	35	-1.0	-51.08	329.29	6.02	-45.06
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1	REAL300017285676	0	37	-1.0	-62.88	331.07	0.94	-61.94
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCCC2)=C1	REAL300017285677	0	44	-1.0	-65.71	373.94	3.97	-61.74
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1	REAL300017285678	0	35	-1.0	-59.31	321.35	1.96	-57.35
COC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC=C1Br	REAL300017285679	0	35	-1.0	-50.96	327.32	5.54	-45.42
CCOC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C2=CC=CC=C12	REAL300017285680	0	42	-1.0	-50.38	349.20	7.24	-43.14
CCOC1=CC=C(C)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285681	0	39	-1.0	-50.41	327.01	6.17	-44.24
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017285682	0	34	-1.0	-65.92	302.44	4.58	-61.34
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017285683	0	36	-1.0	-54.06	317.88	5.49	-48.57
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017285684	0	31	-1.0	-52.42	300.63	5.56	-46.86
CCOCCOC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1	REAL300017285685	0	43	-1.0	-57.76	364.34	4.70	-53.06
CCCCCOC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1	REAL300017285686	0	45	-1.0	-55.26	373.36	6.82	-48.44
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017285687	0	31	-1.0	-47.56	286.59	6.47	-41.09
COC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC=C1F	REAL300017285688	0	35	-1.0	-52.23	315.60	5.09	-47.14
COC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C(Cl)C=C1Cl	REAL300017285689	0	35	-1.0	-42.48	335.44	6.05	-36.43
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285690	0	39	-1.0	-54.57	338.89	5.26	-49.31
COC(=O)CC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)S1	REAL300017285691	0	35	-1.0	-48.84	331.28	5.31	-43.53
COC(=O)C1=CSC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285692	0	32	-1.0	-51.68	309.99	4.38	-47.30
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285693	0	41	-1.0	-54.78	345.89	6.56	-48.22
COC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC=C1Cl	REAL300017285694	0	35	-1.0	-51.26	323.58	5.45	-45.81
COC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC=C1C	REAL300017285695	0	38	-1.0	-53.53	327.08	5.62	-47.91
COC(=O)C1=CC=C(F)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285696	0	35	-1.0	-50.22	316.75	5.25	-44.97
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017285697	0	39	-1.0	-54.98	301.58	7.24	-47.74
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017285698	0	35	-1.0	-59.81	308.13	6.24	-53.57
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CN=CC(Br)=C1	REAL300017285699	0	28	-1.0	-49.05	272.57	3.25	-45.80
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017285700	0	33	-1.0	-54.20	313.88	5.70	-48.50
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017285701	0	34	-1.0	-52.26	306.92	-0.10	-52.36
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C2N=C(C(C)(C)C)SC2=C1	REAL300017285702	0	43	-1.0	-52.22	369.24	6.38	-45.84
COC(=O)CC1(CS(=O)(=O)N(C)C2(C(=O)[O-])CC2)CC1	REAL300017285703	0	38	-1.0	-55.50	320.87	5.00	-50.50
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285704	0	34	-1.0	-45.32	317.03	4.81	-40.51
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C(F)C=C1F	REAL300017285705	0	32	-1.0	-42.80	290.42	5.34	-37.46
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285706	0	36	-1.0	-49.17	323.69	5.76	-43.41
CC(C)N1N=CC2=CC(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)=CC=C21	REAL300017285707	0	41	-1.0	-54.32	346.91	5.96	-48.36
CCCCCCN1C=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C(=O)NC1=O	REAL300017285708	0	47	-1.0	-46.53	393.91	5.39	-41.14
CC1=CN(C2=CC=C(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)C=C2F)N=C1	REAL300017285709	0	39	-1.0	-57.45	340.87	6.44	-51.01
COC(=O)C1=CC(OC)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)S1	REAL300017285710	0	36	-1.0	-47.78	336.41	4.54	-43.24
CCS(=O)(=O)NCCS(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285711	0	36	-1.0	-47.92	325.50	-0.51	-48.43
CC1=CC(F)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1F	REAL300017285712	0	32	-1.0	-45.68	289.30	5.37	-40.31
CC1=CC(Cl)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1[N+](=O)[O-]	REAL300017285713	0	34	-1.0	-48.49	315.16	6.41	-42.08
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(Br)O1	REAL300017285714	0	26	-1.0	-49.53	260.41	3.15	-46.38
CC1=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)OC2=CC=C(F)C=C12	REAL300017285715	0	35	-1.0	-50.09	309.77	5.65	-44.44
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017285716	0	26	-1.0	-41.47	281.59	4.73	-36.74
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017285717	0	32	-1.0	-45.76	307.26	6.20	-39.56
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017285718	0	32	-1.0	-45.37	317.57	6.64	-38.73
CC1=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C2=CC(Cl)=CC=C2S1	REAL300017285719	0	35	-1.0	-44.07	323.68	7.43	-36.64
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CSC2=CC=C(Cl)C=C21	REAL300017285720	0	32	-1.0	-45.96	307.64	6.36	-39.60
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017285721	0	35	-1.0	-51.03	308.53	7.57	-43.46
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017285722	0	35	-1.0	-50.02	315.73	7.48	-42.54
COC1=CC(Br)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1Cl	REAL300017285723	0	33	-1.0	-44.93	320.02	5.20	-39.73
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CN(C)C(C(=O)NCC(F)(F)F)=C1	REAL300017285724	0	40	-1.0	-55.81	362.35	3.31	-52.50
CCOC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CN1C	REAL300017285725	0	39	-1.0	-57.24	340.34	5.39	-51.85
CCOC(=O)C1CC2=CC(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)=CC=C2O1	REAL300017285726	0	43	-1.0	-55.60	369.74	6.68	-48.92
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1	REAL300017285727	0	35	-1.0	-56.06	321.34	1.95	-54.11
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O	REAL300017285728	0	38	-1.0	-54.17	349.00	4.36	-49.81
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(OCC2=NC=NN2C)C=C1	REAL300017285729	0	42	-1.0	-61.20	364.92	5.80	-55.40
CC1=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)SC2=CC=CC(F)=C12	REAL300017285730	0	35	-1.0	-49.79	315.61	6.73	-43.06
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017285731	0	40	-1.0	-47.39	361.65	1.81	-45.58
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=C(F)C=C(C#N)C=C1F	REAL300017285732	0	30	-1.0	-43.94	290.85	5.38	-38.56
CC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1N(C)C	REAL300017285733	0	40	-1.0	-53.37	330.83	5.09	-48.28
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285734	0	34	-1.0	-48.64	314.76	6.41	-42.23
CSC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1Cl	REAL300017285735	0	33	-1.0	-51.82	311.47	5.88	-45.94
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N	REAL300017285736	0	32	-1.0	-47.31	296.88	5.21	-42.10
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017285737	0	41	-1.0	-49.30	362.72	7.24	-42.06
CN(C)C1=CC=C(Br)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285738	0	37	-1.0	-46.71	325.39	5.76	-40.95
CC1=NN2C=C(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)C=NC2=C1Cl	REAL300017285739	0	34	-1.0	-50.05	318.14	4.25	-45.80
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285740	0	35	-1.0	-47.83	321.37	6.70	-41.13
CCC1=NN(C)C(CC)=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285741	0	41	-1.0	-51.66	336.05	5.12	-46.54
CCC1=NOC2=NC=C(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)C=C12	REAL300017285742	0	36	-1.0	-50.59	316.70	2.10	-48.49
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC([N+](=O)[O-])=C1F	REAL300017285743	0	34	-1.0	-51.76	309.28	5.75	-46.01
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1	REAL300017285744	0	35	-1.0	-52.16	323.52	7.31	-44.85
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285745	0	35	-1.0	-47.48	311.04	6.26	-41.22
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017285746	0	32	-1.0	-55.16	279.01	3.83	-51.33
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017285747	0	32	-1.0	-58.01	316.70	6.20	-51.81
CCS(=O)(=O)[N-]C1=CC(OC)=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285748	0	43	-2.0	-115.77	375.29	2.08	-113.69
CCS(=O)(=O)NC1=CC(OC)=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285748	1	44	-1.0	-45.50	377.81	1.77	-43.73
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O	REAL300017285749	0	37	-1.0	-57.14	335.93	2.91	-54.23
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017285750	0	28	-1.0	-41.19	279.68	3.69	-37.50
COC(=O)C1CCCCC1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285751	0	41	-1.0	-67.69	325.29	5.74	-61.95
COC(=O)C1(C2=CC=C(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300017285752	0	42	-1.0	-55.47	354.56	7.06	-48.41
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CC1=CC=C(Cl)C=C1C#N	REAL300017285753	0	33	-1.0	-63.97	318.62	5.89	-58.08
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017285754	0	35	-1.0	-50.62	324.89	2.49	-48.13
COC1=CC(Br)=C(F)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285755	0	33	-1.0	-45.86	311.67	5.24	-40.62
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017285756	0	38	-1.0	-54.64	327.77	8.29	-46.35
CCC1=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C(C(=O)OC)O1	REAL300017285757	0	38	-1.0	-54.69	344.58	4.77	-49.92
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017285758	0	46	-1.0	-61.94	371.44	6.24	-55.70
COC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C(C)=C1F	REAL300017285759	0	36	-1.0	-45.82	303.18	4.55	-41.27
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017285760	0	49	-1.0	-64.63	372.46	5.91	-58.72
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017285761	0	43	-1.0	-45.57	353.46	5.03	-40.54
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017285762	0	40	-1.0	-47.62	358.51	5.55	-42.07
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285763	0	37	-1.0	-44.77	332.85	6.86	-37.91
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CC1(C#N)CCCCC1	REAL300017285764	0	39	-1.0	-65.36	309.65	5.26	-60.10
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017285765	0	38	-1.0	-59.62	312.76	6.21	-53.41
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCOC1	REAL300017285766	0	44	-1.0	-49.11	377.90	6.12	-42.99
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017285767	0	32	-1.0	-55.35	293.85	3.30	-52.05
COC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC=C1F	REAL300017285768	0	33	-1.0	-50.90	291.94	3.80	-47.10
COCCOC1=CC=C(F)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285769	0	40	-1.0	-52.17	343.29	4.96	-47.21
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285770	0	43	-1.0	-49.69	371.12	5.94	-43.75
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017285771	0	43	-1.0	-48.20	369.70	8.11	-40.09
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(Cl)=C(Br)C=C1F	REAL300017285772	0	29	-1.0	-41.79	298.70	5.74	-36.05
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)=CC=C2O1	REAL300017285773	0	44	-1.0	-52.63	380.01	7.10	-45.53
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285774	0	41	-1.0	-50.22	345.34	6.78	-43.44
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017285775	0	29	-1.0	-41.24	289.49	5.59	-35.65
CC1=C(Cl)SC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285776	0	29	-1.0	-41.98	289.47	4.94	-37.04
COC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C(F)=C1	REAL300017285777	0	33	-1.0	-46.28	291.48	3.90	-42.38
CC1=CC=C(C)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1[N+](=O)[O-]	REAL300017285778	0	37	-1.0	-55.83	312.00	7.83	-48.00
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017285779	0	35	-1.0	-58.63	318.50	6.02	-52.61
CC1=C([N+](=O)[O-])C(C)=C([N+](=O)[O-])C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285780	0	39	-1.0	-42.54	345.45	7.46	-35.08
COC(=O)NC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1	REAL300017285781	0	37	-1.0	-59.06	324.68	2.45	-56.61
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017285782	0	35	-1.0	-47.40	307.64	5.22	-42.18
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017285784	0	32	-1.0	-54.57	288.43	5.30	-49.27
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017285785	0	32	-1.0	-48.52	312.02	5.96	-42.56
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017285786	0	32	-1.0	-42.31	300.75	5.60	-36.71
CC1=CC(Br)=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285787	0	32	-1.0	-51.88	298.92	5.71	-46.17
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285788	0	40	-1.0	-49.55	341.18	3.41	-46.14
CSC1=CC=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285789	0	33	-1.0	-50.44	293.96	5.72	-44.72
CC(=O)NC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1Br	REAL300017285790	0	36	-1.0	-55.29	330.43	4.10	-51.19
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285791	0	40	-1.0	-52.77	330.01	5.17	-47.60
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017285792	0	41	-1.0	-52.86	342.78	4.73	-48.13
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1	REAL300017285793	0	35	-1.0	-53.18	336.70	2.55	-50.63
COC1=C(F)C=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1[N+](=O)[O-]	REAL300017285794	0	35	-1.0	-49.17	319.72	5.26	-43.91
COC(=O)NC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1[N+](=O)[O-]	REAL300017285795	0	39	-1.0	-52.71	347.56	3.70	-49.01
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017285796	0	40	-1.0	-59.36	355.15	6.23	-53.13
COC(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C(OC)=C1	REAL300017285797	0	39	-1.0	-48.28	338.91	5.26	-43.02
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285798	0	32	-1.0	-43.51	301.12	6.04	-37.47
CC1=CC(C)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1[N+](=O)[O-]	REAL300017285799	0	37	-1.0	-55.15	323.58	6.59	-48.56
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017285800	0	37	-1.0	-67.80	323.71	5.63	-62.17
CCS(=O)(=O)CCOC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1	REAL300017285801	0	45	-1.0	-66.30	393.96	2.91	-63.39
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017285802	0	35	-1.0	-64.45	297.19	0.80	-63.65
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C	REAL300017285803	0	39	-1.0	-55.75	336.07	5.34	-50.41
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017285804	0	34	-1.0	-45.68	311.51	4.80	-40.88
COC1=CC(F)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C(F)=C1	REAL300017285805	0	33	-1.0	-47.49	299.56	4.28	-43.21
CCOC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C(C)=C1	REAL300017285806	0	39	-1.0	-45.92	325.45	5.60	-40.32
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285807	0	37	-1.0	-63.71	328.45	1.00	-62.71
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285808	0	38	-1.0	-70.67	332.03	6.18	-64.49
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017285809	0	33	-1.0	-49.89	293.99	4.86	-45.03
CSC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1	REAL300017285810	0	33	-1.0	-55.51	297.71	5.26	-50.25
CCCOC(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1	REAL300017285811	0	41	-1.0	-54.47	355.63	6.62	-47.85
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC2=C(C=C1Br)OCCO2	REAL300017285812	0	35	-1.0	-48.17	318.99	4.51	-43.66
CCC(=O)NC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1	REAL300017285813	0	39	-1.0	-61.75	334.16	3.94	-57.81
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017285814	0	35	-1.0	-46.10	324.14	6.46	-39.64
CCN(CC1=CC=CC=C1)S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285815	0	40	-1.0	-45.06	327.06	6.46	-38.60
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017285816	0	28	-1.0	-42.86	279.45	3.61	-39.25
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017285817	0	35	-1.0	-50.17	300.70	4.36	-45.81
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017285818	0	34	-1.0	-49.27	292.48	4.89	-44.38
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017285819	0	41	-1.0	-56.01	349.26	6.44	-49.57
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017285820	0	29	-1.0	-44.79	283.32	5.23	-39.56
CC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1C(F)(F)F	REAL300017285821	0	35	-1.0	-53.10	310.68	5.94	-47.16
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017285822	0	35	-1.0	-55.08	329.69	5.63	-49.45
CC1=NN(C)C2=NC=C(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)C=C12	REAL300017285823	0	37	-1.0	-51.88	322.57	4.15	-47.73
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017285824	0	32	-1.0	-60.98	310.12	5.80	-55.18
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CC1CCCN1C(=O)OCC1=CC=CC=C1	REAL300017285825	0	50	-1.0	-61.90	416.86	7.38	-54.52
CC1=NOC2=NC=C(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)C=C12	REAL300017285826	0	33	-1.0	-51.43	295.21	1.37	-50.06
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017285827	0	38	-1.0	-58.93	339.06	7.08	-51.85
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017285828	0	31	-1.0	-47.45	302.78	6.02	-41.43
COC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C(C(=O)OC)S1	REAL300017285829	0	38	-1.0	-53.73	356.23	5.68	-48.05
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285830	0	35	-1.0	-52.17	310.65	6.24	-45.93
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017285831	0	32	-1.0	-60.77	296.99	5.58	-55.19
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017285832	0	41	-1.0	-70.83	354.10	2.74	-68.09
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)=CN=C2S1	REAL300017285833	0	43	-1.0	-50.58	380.64	6.00	-44.58
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017285834	0	36	-1.0	-43.03	331.42	5.26	-37.77
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017285835	0	29	-1.0	-43.81	292.08	5.85	-37.96
COC1=CC(OC)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1Br	REAL300017285836	0	37	-1.0	-49.55	335.32	4.49	-45.06
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C	REAL300017285837	0	37	-1.0	-52.38	324.80	1.87	-50.51
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC(COCC(F)(F)C(F)F)=C1	REAL300017285838	0	42	-1.0	-57.31	378.55	6.46	-50.85
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285839	0	34	-2.0	-114.28	307.66	5.98	-108.30
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017285840	0	31	-2.0	-102.27	300.93	5.48	-96.79
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017285841	0	38	-2.0	-97.15	342.42	3.38	-93.77
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285842	0	39	-2.0	-110.08	344.03	6.45	-103.63
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285843	0	38	-2.0	-109.97	334.86	5.93	-104.04
COC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1CC(=O)[O-]	REAL300017285844	0	38	-2.0	-106.07	335.19	5.10	-100.97
CC1=CC(C)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017285845	0	37	-2.0	-104.80	325.04	6.49	-98.31
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285846	0	35	-2.0	-118.10	305.91	3.81	-114.29
COC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC(C(=O)[O-])=C1OC	REAL300017285847	0	39	-2.0	-105.90	342.96	4.80	-101.10
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017285848	0	42	-2.0	-95.66	362.83	5.85	-89.81
CCOC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017285849	0	38	-2.0	-107.92	333.87	5.95	-101.97
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1	REAL300017285850	0	28	-2.0	-106.85	292.56	4.86	-101.99
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017285851	0	28	-2.0	-99.06	276.56	4.06	-95.00
CC1=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C(C(=O)[O-])O1	REAL300017285852	0	31	-2.0	-100.49	297.75	4.11	-96.38
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017285853	0	37	-2.0	-105.44	326.79	4.76	-100.68
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017285854	0	41	-2.0	-98.70	364.44	6.24	-92.46
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017285855	0	35	-2.0	-95.43	331.80	5.81	-89.62
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(Cl)=C1	REAL300017285856	0	41	-2.0	-98.00	374.24	6.72	-91.28
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC=C1OCC(=O)[O-]	REAL300017285857	0	38	-2.0	-96.59	335.83	5.98	-90.61
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC=C1OCCCC(=O)[O-]	REAL300017285858	0	44	-2.0	-98.65	378.32	6.89	-91.76
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017285859	0	31	-2.0	-96.73	312.33	5.84	-90.89
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017285860	0	31	-2.0	-108.69	314.33	6.25	-102.44
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1	REAL300017285861	0	28	-2.0	-98.46	298.70	5.14	-93.32
CC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C(C)=C1C(=O)[O-]	REAL300017285862	0	37	-2.0	-105.00	321.64	6.55	-98.45
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285863	0	34	-2.0	-106.95	297.13	5.77	-101.18
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017285864	0	31	-2.0	-95.24	305.94	5.60	-89.64
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017285865	0	31	-2.0	-94.33	291.05	5.05	-89.28
CC1=C(C(=O)[O-])C=C(Br)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285866	0	34	-2.0	-97.02	318.32	6.44	-90.58
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017285867	0	31	-2.0	-101.73	295.82	5.61	-96.12
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017285868	0	31	-2.0	-95.41	289.26	5.02	-90.39
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285869	0	34	-2.0	-115.60	316.46	6.37	-109.23
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017285870	0	31	-2.0	-98.74	305.37	5.52	-93.22
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017285871	0	31	-2.0	-95.86	303.01	5.43	-90.43
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1F	REAL300017285872	0	34	-2.0	-111.18	310.66	5.80	-105.38
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1Br	REAL300017285873	0	34	-2.0	-116.59	321.14	6.47	-110.12
CCOC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC=C1F	REAL300017285874	0	38	-1.0	-51.88	337.40	6.02	-45.86
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017285875	0	37	-1.0	-51.05	322.06	5.36	-45.69
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017285876	0	29	-1.0	-45.27	277.19	5.29	-39.98
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285877	0	48	-1.0	-54.69	393.36	7.39	-47.30
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017285878	0	32	-1.0	-48.05	312.45	6.36	-41.69
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017285879	0	30	-1.0	-40.93	288.19	5.43	-35.50
CC(=O)NC1=CC(F)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1Cl	REAL300017285880	0	36	-1.0	-51.41	333.02	4.14	-47.27
CC1CC2=CC(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)=CC=C2O1	REAL300017285881	0	37	-1.0	-52.78	313.32	5.04	-47.74
COC1=CC(Cl)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1Cl	REAL300017285882	0	33	-1.0	-45.13	316.28	5.08	-40.05
CCC1=CC=CC(CC)=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285883	0	41	-1.0	-44.57	314.29	7.25	-37.32
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285884	0	41	-1.0	-60.49	330.42	3.31	-57.18
COC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CS1	REAL300017285885	0	32	-1.0	-54.47	303.72	4.15	-50.32
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285886	0	38	-1.0	-51.61	342.90	7.17	-44.44
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017285887	0	40	-1.0	-55.83	362.93	7.60	-48.23
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017285888	0	35	-1.0	-54.33	321.95	5.12	-49.21
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017285889	0	35	-1.0	-54.79	340.00	6.09	-48.70
COC(=O)C1=CC=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1C	REAL300017285890	0	38	-1.0	-55.70	316.20	5.35	-50.35
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017285891	0	31	-1.0	-48.08	305.73	5.72	-42.36
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285892	0	33	-1.0	-45.11	309.67	5.93	-39.18
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285893	0	41	-1.0	-46.70	338.34	5.29	-41.41
CCOC(=O)N1CCC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)CC1	REAL300017285894	0	43	-1.0	-64.46	351.67	4.32	-60.14
CC1=NC(C2=CC=C(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)C=C2)=CO1	REAL300017285895	0	38	-1.0	-54.34	338.32	3.77	-50.57
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017285896	0	28	-1.0	-46.86	283.35	3.48	-43.38
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017285897	0	37	-1.0	-53.39	309.77	4.96	-48.43
COC1=CC=C(Cl)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285898	0	33	-1.0	-48.90	300.34	4.53	-44.37
COC(=O)C1=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C2=CC=CC=C2S1	REAL300017285899	0	38	-1.0	-49.42	344.24	7.26	-42.16
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1CCN(C(=O)OCC2=CC=CC=C2)CC1	REAL300017285900	0	50	-1.0	-43.60	411.63	7.66	-35.94
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1CCCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017285901	0	50	-1.0	-58.77	410.80	7.34	-51.43
COC(=O)CC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1	REAL300017285902	0	38	-1.0	-62.56	334.48	5.68	-56.88
CC1=CC=C(N2C=C(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)C=N2)C=C1	REAL300017285903	0	39	-1.0	-53.30	337.89	6.19	-47.11
CN(C1(C(=O)[O-])CC1)S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017285904	0	47	-1.0	-50.11	399.49	6.74	-43.37
CN(C1(C(=O)[O-])CC1)S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017285905	0	47	-1.0	-50.02	399.72	6.76	-43.26
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017285906	0	44	-1.0	-46.70	383.84	6.08	-40.62
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)S1	REAL300017285907	0	31	-1.0	-49.50	300.06	5.05	-44.45
CC(=O)N1CCC2=CC=C(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)C=C21	REAL300017285908	0	40	-1.0	-68.47	335.38	5.49	-62.98
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017285909	0	29	-1.0	-42.66	286.20	5.58	-37.08
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017285910	0	29	-1.0	-49.17	292.38	5.49	-43.68
COC1=CC(C)=CC(C)=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285911	0	39	-1.0	-48.66	317.20	6.17	-42.49
COC(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1F	REAL300017285912	0	35	-1.0	-52.63	315.58	5.11	-47.52
COC1=CC=C(Cl)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285913	0	33	-1.0	-48.35	300.96	5.12	-43.23
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017285914	0	30	-1.0	-50.55	296.78	5.32	-45.23
COC1=CC(C)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1Cl	REAL300017285915	0	36	-1.0	-48.29	319.61	5.23	-43.06
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)S1	REAL300017285916	0	35	-1.0	-43.66	334.05	5.50	-38.16
CC(=O)NC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1F	REAL300017285917	0	36	-1.0	-55.31	317.35	3.45	-51.86
COC1=CC(Cl)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1OC	REAL300017285918	0	37	-1.0	-45.52	326.56	4.35	-41.17
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017285919	0	33	-1.0	-52.32	301.70	4.07	-48.25
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017285920	0	32	-1.0	-49.94	300.58	5.47	-44.47
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1C	REAL300017285921	0	40	-1.0	-56.47	346.97	1.46	-55.01
CCOC(=O)C1=CC2=CC(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)=CC=C2S1	REAL300017285922	0	41	-1.0	-53.95	370.77	7.46	-46.49
COC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C(Br)=C1	REAL300017285923	0	33	-1.0	-43.88	300.02	4.49	-39.39
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017285924	0	34	-1.0	-59.66	313.04	0.01	-59.65
CC1=CC2=C(C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1)OCO2	REAL300017285925	0	35	-1.0	-48.27	293.16	3.86	-44.41
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC2=CC(Br)=CC=C2OC1	REAL300017285926	0	35	-1.0	-51.77	322.53	5.61	-46.16
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285927	0	35	-1.0	-46.78	308.04	5.86	-40.92
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017285928	0	29	-1.0	-41.46	284.15	5.55	-35.91
CC1=CC(F)=CC(C)=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285929	0	35	-1.0	-43.20	286.89	6.03	-37.17
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017285930	0	29	-1.0	-43.93	291.26	5.87	-38.06
COC1=CC2=C(C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1)OCC(=O)N2	REAL300017285931	0	39	-1.0	-50.89	334.89	1.82	-49.07
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017285932	0	30	-1.0	-49.25	282.47	3.19	-46.06
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017285933	0	29	-1.0	-44.90	284.29	5.24	-39.66
COC(=O)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1OC	REAL300017285934	0	39	-1.0	-53.49	338.25	5.14	-48.35
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017285935	0	33	-1.0	-56.58	307.46	1.72	-54.86
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL300017285936	0	40	-1.0	-52.05	335.34	6.04	-46.01
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017285937	0	33	-1.0	-52.28	312.94	5.59	-46.69
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017285938	0	31	-2.0	-107.74	309.10	5.94	-101.80
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285939	0	35	-2.0	-118.33	312.55	5.15	-113.18
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017285940	0	32	-2.0	-107.00	293.54	3.03	-103.97
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017285941	0	35	-2.0	-101.77	317.41	6.09	-95.68
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017285942	0	31	-2.0	-114.61	302.97	5.92	-108.69
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017285943	0	37	-2.0	-100.02	329.55	6.38	-93.64
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017285944	0	31	-2.0	-109.48	290.42	5.17	-104.31
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017285945	0	34	-2.0	-101.89	308.15	5.58	-96.31
COC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017285946	0	35	-2.0	-112.01	311.95	5.05	-106.96
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017285947	0	35	-2.0	-96.46	315.75	5.27	-91.19
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017285948	0	35	-2.0	-96.75	321.99	5.33	-91.42
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017285949	0	31	-2.0	-101.06	290.38	5.17	-95.89
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017285950	0	31	-2.0	-92.83	297.21	5.38	-87.45
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285951	0	34	-2.0	-112.75	310.63	5.86	-106.89
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017285952	0	39	-2.0	-100.08	349.69	6.20	-93.88
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017285953	0	31	-2.0	-102.64	296.69	5.22	-97.42
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC(C(=O)[O-])=C1C	REAL300017285954	0	37	-2.0	-109.23	323.27	6.13	-103.10
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017285955	0	33	-2.0	-90.01	312.85	5.66	-84.35
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1Br	REAL300017285956	0	31	-2.0	-113.63	307.49	5.94	-107.69
COC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C(Cl)C=C1C(=O)[O-]	REAL300017285957	0	35	-2.0	-106.77	321.16	5.57	-101.20
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017285958	0	31	-2.0	-92.15	300.95	5.48	-86.67
CC1=C(Br)C=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017285959	0	34	-2.0	-99.54	319.73	6.01	-93.53
CC1=C(Br)C=C(C(=O)[O-])C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285960	0	34	-2.0	-116.15	320.48	6.45	-109.70
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC(C(=O)[O-])=C1F	REAL300017285961	0	34	-2.0	-106.21	309.52	5.64	-100.57
CC1=CC(F)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017285962	0	34	-2.0	-110.34	306.44	5.70	-104.64
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1Cl	REAL300017285963	0	34	-2.0	-116.25	317.94	6.35	-109.90
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC(C(=O)[O-])=C1Cl	REAL300017285964	0	34	-2.0	-103.89	315.91	5.95	-97.94
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285965	0	34	-2.0	-97.02	313.77	6.34	-90.68
COC1=CC(Cl)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017285966	0	35	-2.0	-116.62	321.17	5.58	-111.04
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017285967	0	35	-2.0	-101.55	329.09	5.65	-95.90
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017285968	0	33	-2.0	-94.80	305.71	6.78	-88.02
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017285969	0	28	-2.0	-101.58	282.65	4.40	-97.18
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017285970	0	34	-2.0	-103.08	306.88	5.76	-97.32
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017285971	0	33	-2.0	-109.16	311.17	6.04	-103.12
CC1=CC(C)=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C(C)=C1CC(=O)[O-]	REAL300017285972	0	43	-2.0	-119.71	338.33	8.07	-111.64
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017285973	0	33	-2.0	-114.09	305.18	6.93	-107.16
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1	REAL300017285974	0	40	-2.0	-123.92	336.44	7.07	-116.85
CC1=C(Cl)C=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017285975	0	34	-2.0	-99.34	315.71	5.92	-93.42
CC1=C(F)C=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017285976	0	34	-2.0	-98.02	306.97	5.54	-92.48
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017285977	0	37	-2.0	-107.88	326.49	7.04	-100.84
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017285978	0	30	-1.0	-44.28	287.58	5.20	-39.08
COC1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1C(=O)N(C)C	REAL300017285979	0	43	-1.0	-56.63	361.12	3.73	-52.90
CC1CC2=CC(S(=O)(=O)N(C)C3(C(=O)[O-])CC3)=CC(Cl)=C2O1	REAL300017285980	0	37	-1.0	-53.14	327.47	5.82	-47.32
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC=C1[N+](=O)[O-]	REAL300017285981	0	34	-1.0	-49.67	300.24	5.60	-44.07
CCOC(=O)C1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC([N+](=O)[O-])=C1C	REAL300017285982	0	43	-1.0	-49.69	371.85	6.97	-42.72
CC1=CC=C(Br)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285983	0	32	-1.0	-45.67	295.95	6.02	-39.65
COC(=O)C1=COC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285984	0	32	-1.0	-54.52	297.12	3.15	-51.37
COC1=CC=CC=C1N1C=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=N1	REAL300017285985	0	40	-1.0	-57.99	344.99	5.10	-52.89
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017285986	0	31	-1.0	-52.08	287.44	3.87	-48.21
CC(=O)N(C)C1=CC=C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)C=C1	REAL300017285987	0	39	-1.0	-58.46	322.98	4.62	-53.84
CC(=O)NC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CC=C1C	REAL300017285988	0	39	-1.0	-66.24	329.77	4.17	-62.07
CN(C1(C(=O)[O-])CC1)S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017285989	0	34	-1.0	-47.58	310.12	4.72	-42.86
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017285990	0	35	-1.0	-48.38	302.93	2.44	-45.94
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL300017285991	0	41	-1.0	-54.71	330.37	4.98	-49.73
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017285992	0	31	-1.0	-50.24	290.96	3.66	-46.58
CC1=CC=C(Cl)C(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285993	0	32	-1.0	-45.96	292.20	5.90	-40.06
COC1=CC=CC(OC)=C1S(=O)(=O)N(C)C1(C(=O)[O-])CC1	REAL300017285994	0	37	-1.0	-52.77	315.15	5.18	-47.59
CC1=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=CN=C1Cl	REAL300017285995	0	31	-1.0	-50.42	284.47	3.92	-46.50
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017285996	0	35	-1.0	-55.90	307.54	3.49	-52.41
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017285997	0	28	-1.0	-52.76	277.31	4.18	-48.58
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL300017285998	0	38	-1.0	-46.01	333.49	6.37	-39.64
COC1=CC(OC)=CC(S(=O)(=O)N(C)C2(C(=O)[O-])CC2)=C1	REAL300017285999	0	37	-1.0	-54.98	314.45	2.98	-52.00
CN(C1(C(=O)[O-])CC1)S(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017286000	0	30	-1.0	-46.00	291.64	5.61	-40.39
CC1=CC=C(CS(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1F	REAL300017294774	0	35	-1.0	-57.45	312.23	5.02	-52.43
CC1=C(Br)C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1[N+](=O)[O-]	REAL300017294775	0	34	-1.0	-48.01	324.52	5.34	-42.67
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC(F)=C1F	REAL300017294776	0	35	-1.0	-49.46	325.41	4.28	-45.18
O=C([O-])C(NS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2)C1CC1	REAL300017294777	0	41	-1.0	-56.47	346.19	5.02	-51.45
O=C([O-])C(NS(=O)(=O)N1CCC2(CCCCC2)CC1)C1CC1	REAL300017294778	0	47	-1.0	-53.88	348.89	5.26	-48.62
CC1=NC2=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=CC=C2C=C1	REAL300017294779	0	37	-1.0	-63.46	322.45	4.82	-58.64
O=C([O-])C(NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-])C1CC1	REAL300017294780	0	37	-1.0	-53.68	329.46	5.56	-48.12
O=C([O-])C(NS(=O)(=O)C1=CN(C2CCOCC2)N=C1)C1CC1	REAL300017294781	0	40	-1.0	-55.98	339.87	2.14	-53.84
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294782	0	43	-1.0	-42.37	365.82	4.91	-37.46
N#CC1=CC(F)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1Br	REAL300017294783	0	30	-1.0	-38.20	298.44	4.29	-33.91
N#CC1=CC(F)=C(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2)C=C1Br	REAL300017294783	1	29	-2.0	-124.19	304.58	4.96	-119.23
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1Cl	REAL300017294784	0	32	-1.0	-42.28	301.57	4.82	-37.46
O=C([O-])C(NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1)C1CC1	REAL300017294785	0	35	-1.0	-53.88	314.21	4.71	-49.17
CC1=CSC(C2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=C2)=N1	REAL300017294786	0	38	-1.0	-46.14	352.33	5.19	-40.95
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1F	REAL300017294787	0	35	-1.0	-50.04	328.69	4.49	-45.55
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2)=C1F	REAL300017294787	1	34	-2.0	-138.24	333.76	5.18	-133.06
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294788	0	38	-1.0	-46.69	334.07	4.65	-42.04
CC1=C(Br)C=CC=C1CS(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294789	0	35	-1.0	-56.89	317.89	5.48	-51.41
O=C([O-])C(NS(=O)(=O)CC1=CC(F)=CC=C1Cl)C1CC1	REAL300017294790	0	32	-1.0	-56.31	303.23	4.79	-51.52
O=C([O-])C(NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1)C1CC1	REAL300017294791	0	29	-1.0	-50.19	299.99	4.72	-45.47
CC1=CC(C(N)=O)=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294792	0	36	-1.0	-60.54	315.66	0.98	-59.56
CCCCCCCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017294793	0	54	-1.0	-44.79	446.43	8.66	-36.13
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017294794	0	44	-1.0	-50.66	371.70	5.96	-44.70
CCCOC1=CC=C(Br)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294795	0	39	-1.0	-40.91	337.24	5.84	-35.07
O=C([O-])C(NS(=O)(=O)CCC1=CC=C(F)C=C1)C1CC1	REAL300017294796	0	35	-1.0	-40.87	311.01	5.14	-35.73
O=C([O-])C(NS(=O)(=O)CCC1=CC=CC=C1F)C1CC1	REAL300017294797	0	35	-1.0	-45.20	310.17	5.11	-40.09
O=C([O-])C(NS(=O)(=O)CCC1=CC=CC=C1Cl)C1CC1	REAL300017294798	0	35	-1.0	-43.63	317.27	5.44	-38.19
COC1=CC(F)=C(Br)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294799	0	33	-1.0	-38.41	303.30	4.48	-33.93
COC1=CC2=C(C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1)C(=O)NCCC2	REAL300017294800	0	44	-1.0	-70.13	367.44	2.51	-67.62
CC(=O)N1CCC2=C(C=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)S2)C1	REAL300017294801	0	40	-1.0	-46.47	354.33	4.16	-42.31
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)SC2=CC=C(C#N)C=C12	REAL300017294802	0	36	-1.0	-55.67	330.19	5.92	-49.75
NC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C(F)C=C1Br	REAL300017294803	0	33	-1.0	-44.80	309.84	0.78	-44.02
NC(=O)C1=CC(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2)=C(F)C=C1Br	REAL300017294803	1	32	-2.0	-127.25	314.85	1.47	-125.78
O=C([O-])C(NS(=O)(=O)CC1=CC(F)=CC=C1Br)C1CC1	REAL300017294804	0	32	-1.0	-55.58	306.45	4.90	-50.68
CCC(C)OC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294805	0	42	-1.0	-53.48	349.76	5.21	-48.27
CC(CC(F)(F)F)CS(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294806	0	34	-1.0	-58.51	297.01	3.81	-54.70
O=C([O-])C(NS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1)C1CC1	REAL300017294807	0	36	-1.0	-56.40	326.91	5.41	-50.99
CC1=COC(C2=CC=C(C)C(S(=O)(=O)NC(C(=O)[O-])C3CC3)=C2)=N1	REAL300017294808	0	41	-1.0	-60.08	353.57	3.60	-56.48
COC1=CC(F)=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294809	0	33	-1.0	-54.06	295.61	3.44	-50.62
COC(=O)C1=C(C)C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)O1	REAL300017294810	0	35	-1.0	-47.97	323.53	3.10	-44.87
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2)O1	REAL300017294810	1	34	-2.0	-125.18	308.73	3.32	-121.86
CCC1=NC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CN1CC1CC1	REAL300017294811	0	42	-1.0	-56.80	359.27	6.17	-50.63
CC(=O)N1CC2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=C2C1	REAL300017294812	0	40	-1.0	-64.36	345.34	4.07	-60.29
O=C([O-])C(NS(=O)(=O)C1=CN=C(C2CC2)S1)C1CC1	REAL300017294813	0	32	-1.0	-53.02	302.53	3.13	-49.89
O=C([O-])C(NS(=O)(=O)C1=CN=C2NC=C(Br)C=C12)C1CC1	REAL300017294814	0	32	-1.0	-65.53	310.42	3.39	-62.14
CCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C(C)C	REAL300017294815	0	48	-1.0	-45.85	397.58	6.77	-39.08
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(C)=C1[N+](=O)[O-]	REAL300017294816	0	37	-1.0	-45.13	325.75	6.07	-39.06
O=C([O-])C(NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1)C1CC1	REAL300017294817	0	42	-1.0	-45.51	367.09	6.05	-39.46
O=C([O-])C(NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1)C1CC1	REAL300017294818	0	43	-1.0	-45.26	383.60	7.07	-38.19
COC(CS(=O)(=O)NC(C(=O)[O-])C1CC1)C1=CC=C(F)C=C1	REAL300017294819	0	39	-1.0	-42.04	342.46	4.30	-37.74
O=C([O-])C(NS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2)C1CC1	REAL300017294820	0	41	-1.0	-56.93	346.14	5.02	-51.91
COC(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1Cl	REAL300017294821	0	37	-1.0	-45.31	343.75	2.51	-42.80
COC(=O)C1=CC=CC2=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=CC=C12	REAL300017294822	0	41	-1.0	-56.94	354.21	6.51	-50.43
COC(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C	REAL300017294823	0	40	-1.0	-49.63	350.84	2.82	-46.81
O=C([O-])C(NS(=O)(=O)CC1(C(F)F)CCCC1)C1CC1	REAL300017294824	0	38	-1.0	-40.92	312.83	4.96	-35.96
CCOC1(CS(=O)(=O)NC(C(=O)[O-])C2CC2)CCOCC1	REAL300017294825	0	43	-1.0	-42.59	342.25	2.46	-40.13
COC(=O)C1=CC(F)=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1F	REAL300017294826	0	35	-1.0	-49.15	317.23	4.05	-45.10
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2)=C1F	REAL300017294826	1	34	-2.0	-137.51	323.44	4.74	-132.77
CC(=O)N1CCC2=CC(S(=O)(=O)NC(C(=O)[O-])C3CC3)=C(Cl)C=C21	REAL300017294827	0	40	-1.0	-59.86	360.27	5.40	-54.46
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294828	0	32	-1.0	-43.07	307.69	2.34	-40.73
O=C([O-])C(NS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1)C1CC1	REAL300017294829	0	40	-1.0	-58.29	362.47	7.68	-50.61
CC1=CC(Br)=C(F)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294830	0	32	-1.0	-39.13	303.88	5.18	-33.95
CC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1Br	REAL300017294831	0	32	-1.0	-54.89	295.59	4.90	-49.99
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294832	0	35	-1.0	-46.80	319.09	5.34	-41.46
O=C([O-])C(NS(=O)(=O)C1=CN(C2CCOC2)N=C1)C1CC1	REAL300017294833	0	37	-1.0	-52.88	320.68	1.35	-51.53
COC1=CC(Br)=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294834	0	33	-1.0	-53.21	312.68	3.50	-49.71
COC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1[N+](=O)[O-]	REAL300017294835	0	35	-1.0	-43.29	321.64	4.46	-38.83
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294836	0	35	-1.0	-40.87	316.18	5.54	-35.33
COCCN1C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=N1	REAL300017294837	0	36	-1.0	-55.41	320.28	1.17	-54.24
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294838	0	42	-1.0	-48.73	356.19	5.18	-43.55
O=C([O-])C(NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1)C1CC1	REAL300017294839	0	36	-1.0	-49.35	330.45	4.27	-45.08
CCCCCCCCN1N=C(C)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1C	REAL300017294840	0	56	-1.0	-45.86	449.60	8.15	-37.71
CC(C)S(=O)(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1F	REAL300017294841	0	43	-1.0	-38.94	372.95	1.55	-37.39
O=C([O-])C(NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1)C1CC1	REAL300017294842	0	37	-1.0	-43.80	338.16	5.86	-37.94
O=C([O-])C(NS(=O)(=O)C1=CC=C(F)C(Br)=C1)C1CC1	REAL300017294843	0	29	-1.0	-39.33	288.87	4.28	-35.05
O=C([O-])C(NS(=O)(=O)CC1=CC=C(F)C=C1F)C1CC1	REAL300017294844	0	32	-1.0	-42.03	294.82	4.38	-37.65
O=C([O-])C(NS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1)C1CC1	REAL300017294845	0	36	-1.0	-59.26	330.70	1.59	-57.67
CCN1C(=O)OC2=CC(S(=O)(=O)NC(C(=O)[O-])C3CC3)=CC=C21	REAL300017294846	0	38	-1.0	-46.13	337.77	4.58	-41.55
CC1=C(Br)C=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294847	0	32	-1.0	-52.48	294.69	4.90	-47.58
COC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1Br	REAL300017294848	0	33	-1.0	-43.30	316.04	3.69	-39.61
CS(=O)(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C(Cl)S1	REAL300017294849	0	32	-1.0	-57.32	329.63	0.69	-56.63
O=C([O-])C(NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1)C1CC1	REAL300017294850	0	32	-1.0	-59.03	304.48	2.62	-56.41
CC1(C)CC2=CC(S(=O)(=O)NC(C(=O)[O-])C3CC3)=CC=C2O1	REAL300017294851	0	40	-1.0	-47.09	343.53	4.98	-42.11
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1F	REAL300017294852	0	37	-1.0	-42.65	345.08	0.50	-42.15
CCS(=O)(=O)NCCC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)S1	REAL300017294853	0	43	-1.0	-62.14	397.95	1.25	-60.89
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(OC)=C1	REAL300017294854	0	44	-1.0	-63.28	384.01	1.01	-62.27
CC(C)(C)C(=O)NCCC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)S1	REAL300017294855	0	48	-1.0	-62.82	415.31	4.54	-58.28
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1F	REAL300017294856	0	43	-1.0	-40.63	383.77	2.07	-38.56
O=C([O-])C(NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCCC1)C1CC1	REAL300017294857	0	44	-1.0	-47.56	364.21	4.43	-43.13
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1F	REAL300017294858	0	40	-1.0	-41.95	366.54	1.39	-40.56
CCC(=O)NCC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1OC	REAL300017294859	0	46	-1.0	-51.38	397.03	2.89	-48.49
COC1=CC=C(Br)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294860	0	33	-1.0	-56.16	306.85	3.64	-52.52
O=C([O-])C(NS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1)C1CC1	REAL300017294861	0	44	-1.0	-45.25	375.61	4.06	-41.19
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294862	0	38	-1.0	-45.88	348.28	2.15	-43.73
O=C([O-])C(NS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1)C1CC1	REAL300017294863	0	31	-1.0	-50.60	308.07	3.45	-47.15
CC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1Br	REAL300017294864	0	34	-1.0	-40.61	320.92	4.72	-35.89
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294865	0	34	-1.0	-47.83	311.83	4.51	-43.32
N#CC1=CC(Br)=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294866	0	30	-1.0	-52.18	304.01	4.59	-47.59
CCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1Br	REAL300017294867	0	36	-1.0	-43.30	333.62	4.51	-38.79
O=C([O-])C(NS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1)C1CC1	REAL300017294868	0	43	-1.0	-60.97	376.85	2.97	-58.00
O=C([O-])C(NS(=O)(=O)CC1=C(F)C=CC=C1F)C1CC1	REAL300017294869	0	32	-1.0	-60.57	293.99	4.32	-56.25
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294870	0	42	-1.0	-45.69	374.74	5.32	-40.37
O=C([O-])C(NS(=O)(=O)C1=C(Cl)C=C(F)C=C1Br)C1CC1	REAL300017294871	0	29	-1.0	-37.99	291.14	5.02	-32.97
O=C([O-])C([N-]S(=O)(=O)C1=C(Cl)C=C(F)C=C1Br)C1CC1	REAL300017294871	1	28	-2.0	-120.61	288.48	5.47	-115.14
COC1=C(C)C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C	REAL300017294872	0	39	-1.0	-53.55	333.31	4.42	-49.13
CC(C)CCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017294873	0	45	-1.0	-42.89	373.74	5.93	-36.96
O=C([O-])C(NS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1)C1CC1	REAL300017294874	0	43	-1.0	-42.84	356.48	5.84	-37.00
CC(C)COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017294875	0	42	-1.0	-43.11	354.78	5.33	-37.78
CCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017294876	0	39	-1.0	-43.18	334.68	4.63	-38.55
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1Cl	REAL300017294877	0	33	-1.0	-43.58	311.64	3.58	-40.00
O=C([O-])C(NS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1)C1CC1	REAL300017294878	0	33	-1.0	-43.73	317.14	3.74	-39.99
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1OC(C)C	REAL300017294879	0	42	-1.0	-44.21	351.21	5.21	-39.00
COCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017294880	0	40	-1.0	-48.56	351.06	3.22	-45.34
COCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C	REAL300017294881	0	43	-1.0	-44.86	366.91	3.85	-41.01
C=CCNC(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294882	0	40	-1.0	-59.74	350.48	3.21	-56.53
O=C([O-])C(NS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1)C1CC1	REAL300017294883	0	44	-1.0	-47.57	370.77	3.16	-44.41
CN(C)C(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294884	0	39	-1.0	-60.10	333.71	3.44	-56.66
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(Br)=C1	REAL300017294885	0	32	-1.0	-54.12	298.83	5.00	-49.12
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294886	0	35	-1.0	-54.05	336.53	1.77	-52.28
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294887	0	35	-1.0	-59.24	321.71	5.61	-53.63
N#CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1Cl	REAL300017294888	0	30	-1.0	-39.11	302.33	4.53	-34.58
CC1=CC(Br)=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294889	0	32	-1.0	-40.20	298.81	5.15	-35.05
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1C	REAL300017294890	0	37	-1.0	-58.83	310.23	6.46	-52.37
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294891	0	35	-1.0	-44.11	325.37	4.76	-39.35
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294892	0	38	-1.0	-53.73	337.62	2.05	-51.68
N#CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(C(F)(F)F)=C1	REAL300017294893	0	33	-1.0	-51.41	304.90	5.49	-45.92
N#CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1Cl	REAL300017294894	0	30	-1.0	-41.64	302.35	4.52	-37.12
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017294895	0	45	-1.0	-47.39	374.05	5.38	-42.01
O=C([O-])C(NS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1)C1CC1	REAL300017294896	0	41	-1.0	-49.40	375.12	1.57	-47.83
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017294897	0	37	-1.0	-50.02	342.70	-0.10	-50.12
CC(=O)NCCC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)S1	REAL300017294898	0	39	-1.0	-64.18	358.44	2.56	-61.62
COC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)O1	REAL300017294899	0	32	-1.0	-47.13	305.66	2.52	-44.61
COC(=O)C1=CC=C(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2)O1	REAL300017294899	1	31	-2.0	-128.39	298.12	2.80	-125.59
O=C([O-])C([N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C1CC1	REAL300017294900	0	30	-2.0	-151.84	281.28	5.66	-146.18
O=C([O-])C(NS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C1CC1	REAL300017294900	1	31	-1.0	-64.16	286.34	5.30	-58.86
O=C([O-])C(NS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1)C1CC1	REAL300017294901	0	32	-1.0	-38.43	316.60	5.30	-33.13
CCOC(=O)C1=C(C)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C(C)N1	REAL300017294902	0	42	-1.0	-49.16	362.03	4.41	-44.75
O=C([O-])C(NS(=O)(=O)C1=C(F)C=CC=C1Br)C1CC1	REAL300017294903	0	29	-1.0	-60.20	280.17	4.49	-55.71
O=C([O-])C([N-]S(=O)(=O)C1=C(F)C=CC=C1Br)C1CC1	REAL300017294903	1	28	-2.0	-133.28	281.99	4.31	-128.97
CC1=NC(C2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)S2)=CS1	REAL300017294904	0	35	-1.0	-46.36	343.44	4.25	-42.11
O=C([O-])C(NS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1)C1CC1	REAL300017294905	0	49	-1.0	-44.62	400.68	7.34	-37.28
O=C([O-])C(NS(=O)(=O)C1=CC(C(=O)NCC(F)(F)F)=CC=C1)C1CC1	REAL300017294906	0	39	-1.0	-57.94	356.98	3.11	-54.83
COC(=O)C1=CC=C(C)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294907	0	38	-1.0	-45.87	331.60	5.18	-40.69
O=C([O-])C(NS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-])C1CC1	REAL300017294908	0	31	-1.0	-45.65	300.31	5.73	-39.92
COC1=CC(F)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1OC	REAL300017294909	0	37	-1.0	-54.15	325.15	2.86	-51.29
COC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1OC	REAL300017294910	0	40	-1.0	-45.55	335.54	3.72	-41.83
O=C([O-])C([N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C1CC1	REAL300017294911	0	30	-2.0	-132.52	305.39	6.68	-125.84
O=C([O-])C(NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C1CC1	REAL300017294911	1	31	-1.0	-52.77	311.62	6.39	-46.38
CC1=CC2=CC=CN=C2C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294912	0	37	-1.0	-50.68	310.64	5.42	-45.26
O=C([O-])C(NS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21)C1CC1	REAL300017294913	0	32	-1.0	-59.88	299.90	4.44	-55.44
CN1C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C(N)=O	REAL300017294914	0	34	-1.0	-56.02	304.83	-0.25	-56.27
CC1=CC(Cl)=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294915	0	32	-1.0	-40.21	294.17	5.05	-35.16
CCOC(=O)C1CCCN1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294916	0	40	-1.0	-45.76	341.72	4.48	-41.28
CNC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CN1C	REAL300017294917	0	37	-1.0	-55.58	324.62	1.20	-54.38
COC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(C)=C1	REAL300017294918	0	39	-1.0	-52.75	318.15	4.42	-48.33
O=C([O-])C(NS(=O)(=O)C1=C(Cl)C=C2CCC(=O)NC2=C1)C1CC1	REAL300017294919	0	37	-1.0	-59.01	335.97	3.40	-55.61
COC(=O)C1=CC=C(CS(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017294920	0	38	-1.0	-59.41	340.31	4.97	-54.44
COC(=O)C1CCN(S(=O)(=O)NC(C(=O)[O-])C2CC2)CC1	REAL300017294921	0	40	-1.0	-55.77	333.01	3.33	-52.44
O=C([O-])C(NS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1)C1CC1	REAL300017294922	0	40	-1.0	-57.30	337.41	3.72	-53.58
COC(=O)C1=CC=CC(CS(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294923	0	38	-1.0	-66.02	340.33	4.96	-61.06
CCOC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)O1	REAL300017294924	0	35	-1.0	-47.34	327.52	3.44	-43.90
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2)O1	REAL300017294924	1	34	-2.0	-125.78	316.55	3.69	-122.09
COC(=O)CCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017294925	0	42	-1.0	-45.68	368.64	4.68	-41.00
COC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C	REAL300017294926	0	39	-1.0	-44.14	326.43	4.56	-39.58
O=C([O-])C(NS(=O)(=O)C1=CC=C2COC(=O)C2=C1)C1CC1	REAL300017294927	0	33	-1.0	-58.00	300.30	3.96	-54.04
O=C([O-])C(NS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C1CC1	REAL300017294928	0	32	-1.0	-57.20	296.67	5.65	-51.55
O=C([O-])C([N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C1CC1	REAL300017294928	1	31	-2.0	-131.50	300.05	5.44	-126.06
O=C([O-])C(NS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C1CC1	REAL300017294929	0	31	-1.0	-45.58	304.87	5.83	-39.75
O=C([O-])C([N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C1CC1	REAL300017294929	1	30	-2.0	-135.84	297.55	6.03	-129.81
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294930	0	34	-1.0	-60.28	296.45	6.00	-54.28
O=C([O-])C(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br)C1CC1	REAL300017294931	0	31	-1.0	-47.55	305.64	5.01	-42.54
O=C([O-])C(NS(=O)(=O)C1=C(Br)C=CS1)C1CC1	REAL300017294932	0	26	-1.0	-37.36	265.65	2.93	-34.43
O=C([O-])C([N-]S(=O)(=O)C1=C(Br)C=CS1)C1CC1	REAL300017294932	1	25	-2.0	-124.63	274.65	2.94	-121.69
O=C([O-])C(NS(=O)(=O)C1=CC=CC2=C1COC2=O)C1CC1	REAL300017294933	0	33	-1.0	-42.95	299.24	3.98	-38.97
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C2=CC=CN=C2C=C1	REAL300017294934	0	37	-1.0	-48.44	311.58	4.90	-43.54
O=C([O-])C(NS(=O)(=O)CC1=CC=C(Cl)N=C1)C1CC1	REAL300017294935	0	31	-1.0	-39.35	294.82	2.93	-36.42
O=C([O-])C(NS(=O)(=O)C1=C(F)C=C2NC(=O)CCC2=C1)C1CC1	REAL300017294936	0	37	-1.0	-54.70	326.23	2.83	-51.87
O=C([O-])C(NS(=O)(=O)C1=CC(Br)=CN=C1Cl)C1CC1	REAL300017294937	0	28	-1.0	-41.46	292.29	2.99	-38.47
O=C([O-])C([N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl)C1CC1	REAL300017294937	1	27	-2.0	-118.25	292.00	2.69	-115.56
O=C([O-])C(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F)C1CC1	REAL300017294938	0	31	-1.0	-42.02	296.51	4.41	-37.61
O=C([O-])C(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1)C1CC1	REAL300017294939	0	31	-1.0	-40.71	310.52	4.85	-35.86
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294940	0	38	-1.0	-48.85	336.68	2.02	-46.83
CCN1C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C([N+](=O)[O-])=N1	REAL300017294941	0	34	-1.0	-54.61	311.03	4.45	-50.16
CCN1C=C(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2)C([N+](=O)[O-])=N1	REAL300017294941	1	33	-2.0	-139.59	307.28	4.69	-134.90
O=C([O-])C(NS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C1CC1	REAL300017294942	0	31	-1.0	-48.61	293.86	5.42	-43.19
O=C([O-])C([N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C1CC1	REAL300017294942	1	30	-2.0	-136.20	295.78	4.77	-131.43
O=C([O-])C(NS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1)C1CC1	REAL300017294943	0	31	-1.0	-52.72	296.60	4.33	-48.39
O=C([O-])C(NS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1)C1CC1	REAL300017294944	0	36	-1.0	-41.85	332.75	4.30	-37.55
O=C([O-])C(NS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C1CC1	REAL300017294945	0	31	-1.0	-56.76	301.73	5.74	-51.02
O=C([O-])C([N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C1CC1	REAL300017294945	1	30	-2.0	-129.91	303.91	5.60	-124.31
O=C([O-])C(NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1)C1CC1	REAL300017294946	0	43	-1.0	-44.20	373.09	6.90	-37.30
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(F)=C1	REAL300017294947	0	37	-1.0	-47.80	340.97	0.26	-47.54
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(F)=C1	REAL300017294947	1	36	-2.0	-105.03	333.91	0.41	-104.62
CCC(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294948	0	37	-1.0	-60.43	324.95	4.86	-55.57
CCOC(=O)N1CCN(S(=O)(=O)NC(C(=O)[O-])C2CC2)CC1	REAL300017294949	0	42	-1.0	-53.56	345.49	2.30	-51.26
COC1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C2=CC=C(Cl)N=C2C=C1	REAL300017294950	0	38	-1.0	-48.33	345.16	4.96	-43.37
O=C([O-])C(NS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1)C1CC1	REAL300017294951	0	39	-1.0	-57.47	346.50	5.12	-52.35
CC(C)CCN(CCC(C)C)S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294952	0	51	-1.0	-54.94	394.01	6.40	-48.54
COC(=O)C1=CC=C(Br)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294953	0	35	-1.0	-58.94	332.10	4.99	-53.95
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017294954	0	37	-1.0	-45.13	339.64	0.43	-44.70
O=C([O-])C(NS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCCC2)=C1)C1CC1	REAL300017294955	0	44	-1.0	-57.23	383.84	2.72	-54.51
CS(=O)(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1F	REAL300017294956	0	35	-1.0	-44.13	326.96	1.16	-42.97
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1Br	REAL300017294957	0	35	-1.0	-42.23	332.91	4.73	-37.50
CCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C2=CC=CC=C12	REAL300017294958	0	42	-1.0	-57.13	354.26	6.28	-50.85
CCOC1=CC=C(C)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294959	0	39	-1.0	-59.76	334.62	5.00	-54.76
O=C([O-])C(NS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1)C1CC1	REAL300017294960	0	34	-1.0	-71.18	310.24	3.75	-67.43
O=C([O-])C(NS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1)C1CC1	REAL300017294961	0	36	-1.0	-53.91	323.21	4.72	-49.19
O=C([O-])C(NS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1)C1CC1	REAL300017294962	0	31	-1.0	-44.41	310.52	4.86	-39.55
CCOCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017294963	0	43	-1.0	-48.83	372.92	4.19	-44.64
CCCCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017294964	0	45	-1.0	-44.75	381.94	6.31	-38.44
O=C([O-])C(NS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C1CC1	REAL300017294965	0	31	-1.0	-60.86	292.67	5.76	-55.10
O=C([O-])C([N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C1CC1	REAL300017294965	1	30	-2.0	-143.67	292.30	6.18	-137.49
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1F	REAL300017294966	0	35	-1.0	-43.31	321.19	4.28	-39.03
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C(Cl)C=C1Cl	REAL300017294967	0	35	-1.0	-50.73	343.41	5.25	-45.48
COC(=O)C1=CC=C(OC)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294968	0	39	-1.0	-65.37	346.04	4.08	-61.29
COC(=O)CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)S1	REAL300017294969	0	35	-1.0	-60.41	329.83	4.17	-56.24
COC(=O)C1=CSC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294970	0	32	-1.0	-53.73	310.62	3.28	-50.45
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294971	0	41	-1.0	-62.34	347.82	5.69	-56.65
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1Cl	REAL300017294972	0	35	-1.0	-42.41	329.17	4.66	-37.75
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1C	REAL300017294973	0	38	-1.0	-44.36	336.95	4.91	-39.45
COC(=O)C1=CC=C(F)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017294974	0	35	-1.0	-45.84	318.91	4.28	-41.56
O=C([O-])C(NS(=O)(=O)C1=CC=CC2=C1CCCC2)C1CC1	REAL300017294975	0	39	-1.0	-44.55	315.36	6.21	-38.34
O=C([O-])C(NS(=O)(=O)CC1=CC=CC=C1C(F)(F)F)C1CC1	REAL300017294976	0	35	-1.0	-48.60	313.05	5.50	-43.10
O=C([O-])C(NS(=O)(=O)C1=CN=CC(Br)=C1)C1CC1	REAL300017294977	0	28	-1.0	-39.61	278.17	2.43	-37.18
O=C([O-])C(NS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1)C1CC1	REAL300017294978	0	33	-1.0	-39.40	318.22	5.08	-34.32
O=C([O-])C(NS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1)C1CC1	REAL300017294979	0	34	-1.0	-41.68	312.52	-0.91	-42.59
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=C2S1	REAL300017294980	0	43	-1.0	-53.64	372.79	5.49	-48.15
COC(=O)CC1(CS(=O)(=O)NC(C(=O)[O-])C2CC2)CC1	REAL300017294981	0	38	-1.0	-49.19	330.03	4.15	-45.04
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294982	0	34	-1.0	-53.25	317.67	3.70	-49.55
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C(F)C=C1F	REAL300017294983	0	32	-1.0	-44.45	285.82	4.08	-40.37
COC1=CC(C)=C(Br)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294984	0	36	-1.0	-42.15	315.80	5.01	-37.14
CC(C)N1N=CC2=CC(S(=O)(=O)NC(C(=O)[O-])C3CC3)=CC=C21	REAL300017294985	0	41	-1.0	-55.85	352.62	5.13	-50.72
CCCCCCN1C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(=O)NC1=O	REAL300017294986	0	47	-1.0	-52.87	397.46	4.32	-48.55
CCCCCCN1C=C(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2)C(=O)NC1=O	REAL300017294986	1	46	-2.0	-138.61	394.82	4.62	-133.99
CC1=CN(C2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=C2F)N=C1	REAL300017294987	0	39	-1.0	-46.24	349.71	5.58	-40.66
COC(=O)C1=CC(OC)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)S1	REAL300017294988	0	36	-1.0	-44.56	339.09	2.60	-41.96
CCS(=O)(=O)NCCS(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017294989	0	36	-1.0	-61.50	325.61	-1.66	-63.16
CC1=CC(F)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1F	REAL300017294990	0	32	-1.0	-43.56	285.83	4.09	-39.47
CC1=CC(Cl)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1[N+](=O)[O-]	REAL300017294991	0	34	-1.0	-55.22	321.85	5.40	-49.82
O=C([O-])C(NS(=O)(=O)C1=CC=C(Br)O1)C1CC1	REAL300017294992	0	26	-1.0	-42.67	266.24	2.38	-40.29
O=C([O-])C([N-]S(=O)(=O)C1=CC=C(Br)O1)C1CC1	REAL300017294992	1	25	-2.0	-126.23	259.52	2.69	-123.54
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)OC2=CC=C(F)C=C12	REAL300017294993	0	35	-1.0	-45.84	310.76	5.29	-40.55
O=C([O-])C(NS(=O)(=O)C1=C(Cl)SC(Br)=C1)C1CC1	REAL300017294994	0	26	-1.0	-49.12	292.04	3.91	-45.21
O=C([O-])C([N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1)C1CC1	REAL300017294994	1	25	-2.0	-124.08	286.11	4.24	-119.84
O=C([O-])C(NS(=O)(=O)C1=CC2=CC(F)=CC=C2S1)C1CC1	REAL300017294995	0	32	-1.0	-53.96	307.77	5.12	-48.84
O=C([O-])C(NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1)C1CC1	REAL300017294996	0	32	-1.0	-53.31	315.93	5.51	-47.80
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C2=CC(Cl)=CC=C2S1	REAL300017294997	0	35	-1.0	-57.90	328.19	6.47	-51.43
O=C([O-])C(NS(=O)(=O)C1=CSC2=CC=C(Cl)C=C12)C1CC1	REAL300017294998	0	32	-1.0	-52.94	314.31	5.45	-47.49
O=C([O-])C(NS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21)C1CC1	REAL300017294999	0	35	-1.0	-59.94	305.94	6.36	-53.58
O=C([O-])C(NS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21)C1CC1	REAL300017295000	0	35	-1.0	-58.26	318.63	6.46	-51.80
O=C([O-])C(NS(=O)(=O)C1=CC=CC(C(F)F)=C1)C1CC1	REAL300017295062	0	32	-1.0	-47.36	296.03	4.55	-42.81
O=C([O-])C(NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C1CC1	REAL300017295063	0	32	-1.0	-49.98	315.20	5.05	-44.93
O=C([O-])C(NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C1CC1	REAL300017295064	0	32	-1.0	-49.96	305.17	4.65	-45.31
CC1=CC(Br)=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295065	0	32	-1.0	-52.10	304.59	4.87	-47.23
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295066	0	40	-1.0	-42.27	316.13	1.72	-40.55
CSC1=CC=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295067	0	33	-1.0	-58.85	296.97	4.68	-54.17
CC(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1Br	REAL300017295068	0	36	-1.0	-45.04	335.86	3.27	-41.77
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295069	0	40	-1.0	-51.42	340.14	4.07	-47.35
O=C([O-])C(NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C1CC1	REAL300017295070	0	41	-1.0	-56.66	351.04	3.59	-53.07
O=C([O-])C(NS(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1)C1CC1	REAL300017295071	0	35	-1.0	-41.29	342.32	1.74	-39.55
COC1=C(F)C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1[N+](=O)[O-]	REAL300017295072	0	35	-1.0	-48.16	325.36	4.42	-43.74
COC(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1[N+](=O)[O-]	REAL300017295073	0	39	-1.0	-43.46	352.59	2.97	-40.49
O=C([O-])C(NS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1)C1CC1	REAL300017295074	0	40	-1.0	-45.79	360.83	5.44	-40.35
COC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(OC)=C1	REAL300017295075	0	39	-1.0	-55.59	346.07	4.07	-51.52
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295076	0	32	-1.0	-38.84	303.89	5.19	-33.65
CC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1[N+](=O)[O-]	REAL300017295077	0	37	-1.0	-60.11	322.47	5.76	-54.35
O=C([O-])C(NS(=O)(=O)CC1=CC=CC2=CC=CN=C21)C1CC1	REAL300017295078	0	37	-1.0	-66.17	323.25	4.80	-61.37
CCS(=O)(=O)CCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295079	0	45	-1.0	-54.68	402.54	2.41	-52.27
O=C([O-])C(NS(=O)(=O)C1CCS(=O)(=O)CC1)C1CC1	REAL300017295080	0	35	-1.0	-46.02	307.04	0.11	-45.91
CN1C(=O)N(C)C2=CC(S(=O)(=O)NC(C(=O)[O-])C3CC3)=CC=C21	REAL300017295081	0	39	-1.0	-57.79	342.13	4.50	-53.29
O=C([O-])C(NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)C1CC1	REAL300017295082	0	34	-1.0	-43.08	310.10	3.79	-39.29
COC1=CC(F)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(F)=C1	REAL300017295083	0	33	-1.0	-57.30	298.38	3.13	-54.17
COC1=CC(F)=C(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2)C(F)=C1	REAL300017295083	1	32	-2.0	-140.19	293.13	3.52	-136.67
CCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(C)=C1	REAL300017295084	0	39	-1.0	-54.48	326.99	4.73	-49.75
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295085	0	37	-1.0	-61.59	336.37	-0.28	-61.87
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295086	0	38	-1.0	-59.93	331.91	5.29	-54.64
O=C([O-])C(NS(=O)(=O)C1=CC=CC=C1OC(F)F)C1CC1	REAL300017295087	0	33	-1.0	-57.25	301.09	3.67	-53.58
CSC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295088	0	33	-1.0	-45.22	306.29	4.74	-40.48
CCCOC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295089	0	41	-1.0	-42.69	359.98	6.00	-36.69
O=C([O-])C(NS(=O)(=O)C1=CC2=C(C=C1Br)OCCO2)C1CC1	REAL300017295090	0	35	-1.0	-44.73	325.30	3.58	-41.15
CCC(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295091	0	39	-1.0	-48.97	342.77	3.43	-45.54
O=C([O-])C(NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C1CC1	REAL300017295092	0	35	-1.0	-59.61	322.09	5.25	-54.36
CCN(CC1=CC=CC=C1)S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295093	0	40	-1.0	-56.78	331.41	5.40	-51.38
O=C([O-])C(NS(=O)(=O)C1=CC=C(Cl)N=C1Cl)C1CC1	REAL300017295094	0	28	-1.0	-48.86	288.15	2.77	-46.09
O=C([O-])C(NS(=O)(=O)C1=CC=CC2=C1OCCO2)C1CC1	REAL300017295095	0	35	-1.0	-49.04	305.78	3.35	-45.69
O=C([O-])C(NS(=O)(=O)C1=CC=CC2=NC=CC=C21)C1CC1	REAL300017295096	0	34	-1.0	-55.96	299.22	4.10	-51.86
O=C([O-])C(NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1)C1CC1	REAL300017295097	0	41	-1.0	-57.03	354.67	5.57	-51.46
O=C([O-])C(NS(=O)(=O)C1=CC(Br)=CC=C1F)C1CC1	REAL300017295098	0	29	-1.0	-41.99	285.46	4.26	-37.73
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C(F)(F)F	REAL300017295099	0	35	-1.0	-40.92	316.27	5.13	-35.79
O=C([O-])C(NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C1CC1	REAL300017295100	0	35	-1.0	-45.95	323.37	4.81	-41.14
CC1=NN(C)C2=NC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=C12	REAL300017295101	0	37	-1.0	-45.21	328.17	3.34	-41.87
O=C([O-])C(NS(=O)(=O)CC1=CC=C(Br)C=C1F)C1CC1	REAL300017295102	0	32	-1.0	-42.04	309.71	4.94	-37.10
O=C([O-])C(NS(=O)(=O)CC1CCCN1C(=O)OCC1=CC=CC=C1)C1CC1	REAL300017295103	0	50	-1.0	-56.40	415.76	6.40	-50.00
CC1=NOC2=NC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=C12	REAL300017295104	0	33	-1.0	-45.98	301.46	0.59	-45.39
O=C([O-])C(NS(=O)(=O)C1=CC=C(CCCCl)C=C1)C1CC1	REAL300017295105	0	38	-1.0	-45.19	347.64	6.57	-38.62
O=C([O-])C(NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C1CC1	REAL300017295106	0	31	-1.0	-55.30	305.60	5.01	-50.29
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C(C(=O)OC)S1	REAL300017295107	0	38	-1.0	-46.95	361.21	4.94	-42.01
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295108	0	35	-1.0	-60.32	313.54	5.21	-55.11
O=C([O-])C(NS(=O)(=O)CC1=CC=CC=C1Cl)C1CC1	REAL300017295109	0	32	-1.0	-44.17	296.48	4.73	-39.44
O=C([O-])C(NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1)C1CC1	REAL300017295110	0	41	-1.0	-59.02	358.45	2.12	-56.90
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NC(C(=O)[O-])C3CC3)=CN=C2S1	REAL300017295111	0	43	-1.0	-45.62	390.50	5.35	-40.27
O=C([O-])C(NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C1CC1	REAL300017295112	0	36	-1.0	-57.95	331.50	4.10	-53.85
O=C([O-])C(NS(=O)(=O)C1=CC(Br)=CC=C1Cl)C1CC1	REAL300017295113	0	29	-1.0	-41.14	297.13	4.88	-36.26
COC1=CC(OC)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1Br	REAL300017295114	0	37	-1.0	-42.19	326.21	3.80	-38.39
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)NC(C(=O)[O-])C3CC3)=CN=C21	REAL300017295115	0	37	-1.0	-42.64	335.77	1.13	-41.51
O=C([O-])C(NS(=O)(=O)C1=CC=CC(COCC(F)(F)C(F)F)=C1)C1CC1	REAL300017295116	0	42	-1.0	-55.40	382.94	5.79	-49.61
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295117	0	34	-2.0	-109.36	311.28	5.13	-104.23
O=C([O-])C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1Br	REAL300017295118	0	31	-2.0	-114.21	310.83	4.77	-109.44
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295119	0	38	-2.0	-93.38	346.77	2.76	-90.62
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295120	0	39	-2.0	-114.24	351.18	5.28	-108.96
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295121	0	38	-2.0	-118.52	339.84	4.70	-113.82
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1CC(=O)[O-]	REAL300017295122	0	38	-2.0	-117.87	340.78	4.31	-113.56
CC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C(=O)[O-]	REAL300017295123	0	37	-2.0	-121.40	326.00	5.73	-115.67
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295124	0	35	-2.0	-112.50	314.87	3.14	-109.36
COC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC(C(=O)[O-])=C1OC	REAL300017295125	0	39	-2.0	-102.13	348.62	3.96	-98.17
O=C([O-])C(NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1)C1CC1	REAL300017295126	0	42	-2.0	-93.11	367.13	5.24	-87.87
CCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C(=O)[O-]	REAL300017295127	0	38	-2.0	-122.45	339.46	5.16	-117.29
O=C([O-])C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C(Br)S1	REAL300017295128	0	28	-2.0	-105.32	305.23	4.03	-101.29
O=C([O-])C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CS1	REAL300017295129	0	28	-2.0	-112.14	280.17	3.14	-109.00
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C(C(=O)[O-])O1	REAL300017295130	0	31	-2.0	-109.16	296.17	3.36	-105.80
O=C([O-])C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC2=C1OCCO2	REAL300017295131	0	37	-2.0	-119.87	330.34	3.87	-116.00
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1F	REAL300017295132	0	41	-2.0	-95.97	370.06	5.43	-90.54
O=C([O-])COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1Cl	REAL300017295133	0	35	-2.0	-98.59	337.43	4.99	-93.60
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1Cl	REAL300017295134	0	41	-2.0	-96.53	384.13	6.02	-90.51
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1OCC(=O)[O-]	REAL300017295135	0	38	-2.0	-99.50	341.47	5.16	-94.34
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1OCCCC(=O)[O-]	REAL300017295136	0	44	-2.0	-98.23	388.18	6.21	-92.02
O=C([O-])C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC(Cl)=C1Cl	REAL300017295137	0	31	-2.0	-94.12	315.93	4.94	-89.18
O=C([O-])C1=CC(Cl)=C(Cl)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295138	0	31	-2.0	-102.86	323.25	5.30	-97.56
O=C([O-])C1=CC(Br)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)S1	REAL300017295139	0	28	-2.0	-96.56	300.91	3.74	-92.82
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(C)=C1C(=O)[O-]	REAL300017295140	0	37	-2.0	-117.24	324.56	5.68	-111.56
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295141	0	34	-2.0	-101.20	306.14	5.10	-96.10
O=C([O-])C1=CC(Br)=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295142	0	31	-2.0	-108.70	309.55	4.71	-103.99
O=C([O-])C1=CC(F)=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295143	0	31	-2.0	-108.58	296.82	4.22	-104.36
CC1=C(C(=O)[O-])C=C(Br)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295144	0	34	-2.0	-94.86	321.71	5.57	-89.29
O=C([O-])C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(Cl)=C1	REAL300017295145	0	31	-2.0	-102.63	303.50	4.80	-97.83
O=C([O-])C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1F	REAL300017295146	0	31	-2.0	-105.78	294.84	4.22	-101.56
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295147	0	34	-2.0	-109.69	317.86	5.48	-104.21
O=C([O-])C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC(Cl)=C1F	REAL300017295148	0	31	-2.0	-95.76	308.96	4.62	-91.14
O=C([O-])C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC(F)=C1Cl	REAL300017295149	0	31	-2.0	-93.87	308.78	4.59	-89.28
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1F	REAL300017295150	0	34	-2.0	-101.94	306.62	4.57	-97.37
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1Br	REAL300017295151	0	34	-2.0	-102.86	329.45	5.59	-97.27
CCOC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1F	REAL300017295152	0	38	-1.0	-45.45	347.32	5.32	-40.13
O=C([O-])C(NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C1CC1	REAL300017295153	0	37	-1.0	-48.52	322.21	4.24	-44.28
O=C([O-])C(NS(=O)(=O)C1=CC(F)=CC=C1Cl)C1CC1	REAL300017295154	0	29	-1.0	-41.38	282.23	4.33	-37.05
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295155	0	48	-1.0	-54.06	391.99	7.50	-46.56
O=C([O-])C(NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C1CC1	REAL300017295156	0	32	-1.0	-57.25	310.41	5.16	-52.09
N#CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(Cl)=C1	REAL300017295157	0	30	-1.0	-39.13	290.46	4.49	-34.64
CC(=O)NC1=CC(F)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1Cl	REAL300017295158	0	36	-1.0	-54.16	328.14	2.89	-51.27
CC1CC2=CC(S(=O)(=O)NC(C(=O)[O-])C3CC3)=CC=C2O1	REAL300017295159	0	37	-1.0	-54.07	316.66	4.15	-49.92
COC1=CC(Cl)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1Cl	REAL300017295160	0	33	-1.0	-52.82	325.16	4.15	-48.67
CCC1=CC=CC(CC)=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295161	0	41	-1.0	-54.11	315.98	6.79	-47.32
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295162	0	41	-1.0	-43.23	350.79	2.64	-40.59
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CS1	REAL300017295163	0	32	-1.0	-59.58	307.30	3.22	-56.36
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295164	0	38	-1.0	-60.16	346.19	6.15	-54.01
O=C([O-])C(NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C1CC1	REAL300017295165	0	40	-1.0	-45.41	371.52	7.09	-38.32
O=C([O-])C(NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)C1CC1	REAL300017295166	0	35	-1.0	-49.56	319.25	4.56	-45.00
O=C([O-])C(NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)C1CC1	REAL300017295167	0	35	-1.0	-45.65	333.71	5.26	-40.39
COC(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1C	REAL300017295168	0	38	-1.0	-55.30	327.86	4.98	-50.32
O=C([O-])C(NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)C1CC1	REAL300017295169	0	31	-1.0	-52.51	311.49	4.89	-47.62
COC1=C(F)C=C(Br)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295170	0	33	-1.0	-42.65	319.45	4.35	-38.30
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295171	0	41	-1.0	-47.54	339.82	4.26	-43.28
CCOC(=O)N1CCC(S(=O)(=O)NC(C(=O)[O-])C2CC2)CC1	REAL300017295172	0	43	-1.0	-58.80	346.68	3.12	-55.68
CC1=NC(C2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=C2)=CO1	REAL300017295173	0	38	-1.0	-49.14	338.23	2.68	-46.46
O=C([O-])C(NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C1CC1	REAL300017295174	0	28	-1.0	-47.34	286.88	2.62	-44.72
O=C([O-])C(NS(=O)(=O)C1=CC=C2OCCCC2=C1)C1CC1	REAL300017295175	0	37	-1.0	-45.24	315.54	4.25	-40.99
COC1=CC=C(Cl)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295176	0	33	-1.0	-43.99	300.16	3.39	-40.60
COC(=O)C1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C2=CC=CC=C2S1	REAL300017295177	0	38	-1.0	-62.26	345.86	6.27	-55.99
O=C([O-])C(NS(=O)(=O)C1CCN(C(=O)OCC2=CC=CC=C2)CC1)C1CC1	REAL300017295178	0	50	-1.0	-59.44	406.60	6.16	-53.28
O=C([O-])C(NS(=O)(=O)C1CCCN(C(=O)OCC2=CC=CC=C2)C1)C1CC1	REAL300017295179	0	50	-1.0	-58.26	408.20	6.15	-52.11
COC(=O)CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295180	0	38	-1.0	-46.35	338.79	5.06	-41.29
CC1=CC=C(N2C=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=N2)C=C1	REAL300017295181	0	39	-1.0	-53.65	344.55	5.39	-48.26
O=C([O-])C(NS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C1CC1	REAL300017295182	0	47	-1.0	-59.37	401.99	5.74	-53.63
O=C([O-])C(NS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C1CC1	REAL300017295183	0	47	-1.0	-59.72	399.57	5.66	-54.06
O=C([O-])C(NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1)C1CC1	REAL300017295184	0	44	-1.0	-43.77	381.52	4.77	-39.00
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)S1	REAL300017295185	0	31	-1.0	-41.31	304.24	4.05	-37.26
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=C21	REAL300017295186	0	40	-1.0	-63.18	345.28	4.79	-58.39
O=C([O-])C(NS(=O)(=O)C1=CC=CC(Cl)=C1Br)C1CC1	REAL300017295187	0	29	-1.0	-44.20	297.69	4.90	-39.30
O=C([O-])C(NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1)C1CC1	REAL300017295188	0	29	-1.0	-41.23	302.25	4.81	-36.42
COC1=CC(C)=CC(C)=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295189	0	39	-1.0	-60.15	323.76	5.39	-54.76
COC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1F	REAL300017295190	0	35	-1.0	-44.77	321.18	4.30	-40.47
COC1=CC=C(Cl)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295191	0	33	-1.0	-58.38	308.07	3.93	-54.45
N#CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1Br	REAL300017295192	0	30	-1.0	-39.02	306.61	4.61	-34.41
COC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1Cl	REAL300017295193	0	36	-1.0	-56.68	321.92	4.23	-52.45
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)S1	REAL300017295194	0	35	-1.0	-51.86	338.06	4.28	-47.58
CC(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1F	REAL300017295195	0	36	-1.0	-45.33	322.75	2.63	-42.70
COC1=CC(Cl)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1OC	REAL300017295196	0	37	-1.0	-53.56	332.69	3.38	-50.18
O=C([O-])C(NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1)C1CC1	REAL300017295197	0	33	-1.0	-46.27	311.59	3.37	-42.90
O=C([O-])C(NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1)C1CC1	REAL300017295198	0	32	-1.0	-38.06	306.18	4.68	-33.38
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C	REAL300017295199	0	40	-1.0	-43.33	353.22	0.71	-42.62
CCOC(=O)C1=CC2=CC(S(=O)(=O)NC(C(=O)[O-])C3CC3)=CC=C2S1	REAL300017295200	0	41	-1.0	-53.14	374.40	6.58	-46.56
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(Br)=C1	REAL300017295201	0	33	-1.0	-52.77	306.88	3.64	-49.13
CS(=O)(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=N1	REAL300017295202	0	34	-1.0	-54.74	318.65	-0.76	-55.50
CC1=CC2=C(C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1)OCO2	REAL300017295203	0	35	-1.0	-56.88	303.77	3.20	-53.68
O=C([O-])C(NS(=O)(=O)C1=CC2=CC(Br)=CC=C2OC1)C1CC1	REAL300017295204	0	35	-1.0	-41.14	324.95	4.65	-36.49
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295205	0	35	-1.0	-47.90	314.51	4.79	-43.11
O=C([O-])C(NS(=O)(=O)C1=CC=C(Cl)C=C1Cl)C1CC1	REAL300017295206	0	29	-1.0	-40.69	291.88	4.75	-35.94
CC1=CC(F)=CC(C)=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295207	0	35	-1.0	-50.33	296.44	5.29	-45.04
O=C([O-])C(NS(=O)(=O)C1=CC(Cl)=CC=C1Br)C1CC1	REAL300017295208	0	29	-1.0	-53.28	296.27	4.90	-48.38
COC1=CC2=C(C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1)OCC(=O)N2	REAL300017295209	0	39	-1.0	-46.38	337.58	0.65	-45.73
O=C([O-])C(NS(=O)(=O)C1=CC=CC2=NSN=C21)C1CC1	REAL300017295210	0	30	-1.0	-56.76	285.69	1.89	-54.87
O=C([O-])C(NS(=O)(=O)C1=CC=CC(Br)=C1F)C1CC1	REAL300017295211	0	29	-1.0	-46.60	278.60	3.99	-42.61
COC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1OC	REAL300017295212	0	39	-1.0	-45.72	343.94	4.33	-41.39
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295213	0	33	-1.0	-57.33	313.13	0.87	-56.46
CC1(C)CC2=CC=CC(S(=O)(=O)NC(C(=O)[O-])C3CC3)=C2O1	REAL300017295214	0	40	-1.0	-60.44	340.82	4.83	-55.61
N#CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1C(F)(F)F	REAL300017295215	0	33	-1.0	-39.65	318.52	4.80	-34.85
O=C([O-])C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C(Cl)C=C1Cl	REAL300017295216	0	31	-2.0	-104.86	318.57	5.18	-99.68
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295217	0	35	-2.0	-119.30	319.69	3.98	-115.32
O=C([O-])C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1O	REAL300017295218	0	32	-2.0	-120.24	303.38	2.33	-117.91
O=C([O-])C=CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295219	0	35	-2.0	-100.38	326.01	5.57	-94.81
O=C([O-])C1=CC=C(Br)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295220	0	31	-2.0	-110.34	307.94	4.95	-105.39
O=C([O-])CCC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295221	0	37	-2.0	-98.61	338.12	5.88	-92.73
O=C([O-])C1=CC=C(F)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295222	0	31	-2.0	-105.32	296.70	4.30	-101.02
O=C([O-])CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295223	0	34	-2.0	-99.29	312.47	4.96	-94.33
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C(=O)[O-]	REAL300017295224	0	35	-2.0	-115.24	321.86	4.36	-110.88
O=C([O-])COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295225	0	35	-2.0	-98.78	321.37	4.45	-94.33
O=C([O-])COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1F	REAL300017295226	0	35	-2.0	-100.63	327.62	4.53	-96.10
O=C([O-])C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(F)=C1	REAL300017295227	0	31	-2.0	-104.52	296.69	4.30	-100.22
O=C([O-])C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1Cl	REAL300017295228	0	31	-2.0	-104.05	307.07	4.69	-99.36
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295229	0	34	-2.0	-128.20	305.91	4.56	-123.64
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295230	0	39	-2.0	-95.77	354.04	5.60	-90.17
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295231	0	31	-2.0	-97.95	293.84	3.99	-93.96
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2)=C1	REAL300017295231	1	30	-3.0	-194.93	298.81	4.68	-190.25
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC(C(=O)[O-])=C1C	REAL300017295232	0	37	-2.0	-102.87	321.09	5.17	-97.70
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295233	0	33	-2.0	-101.51	316.45	4.77	-96.74
O=C([O-])C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C(Br)C=C1F	REAL300017295234	0	31	-2.0	-96.73	313.73	5.03	-91.70
COC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C(Cl)C=C1C(=O)[O-]	REAL300017295235	0	35	-2.0	-98.31	333.30	4.86	-93.45
O=C([O-])C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1Br	REAL300017295236	0	31	-2.0	-103.23	310.81	4.77	-98.46
CC1=C(Br)C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C(=O)[O-]	REAL300017295237	0	34	-2.0	-98.30	328.22	5.30	-93.00
CC1=C(Br)C=C(C(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295238	0	34	-2.0	-110.78	324.09	5.62	-105.16
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC(C(=O)[O-])=C1F	REAL300017295239	0	34	-2.0	-116.90	313.04	4.75	-112.15
CC1=CC(F)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C(=O)[O-]	REAL300017295240	0	34	-2.0	-101.08	302.44	4.48	-96.60
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1Cl	REAL300017295241	0	34	-2.0	-110.86	326.79	5.41	-105.45
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC(C(=O)[O-])=C1Cl	REAL300017295242	0	34	-2.0	-114.70	319.44	5.06	-109.64
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295243	0	34	-2.0	-94.72	317.14	5.47	-89.25
COC1=CC(Cl)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C(=O)[O-]	REAL300017295244	0	35	-2.0	-115.73	335.32	4.90	-110.83
O=C([O-])C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(OC(F)(F)F)=C1	REAL300017295245	0	35	-2.0	-95.50	336.25	4.48	-91.02
O=C([O-])C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C([N+](=O)[O-])=C1	REAL300017295246	0	33	-2.0	-102.18	311.96	5.79	-96.39
O=C([O-])C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)S1	REAL300017295247	0	28	-2.0	-101.93	280.92	3.25	-98.68
O=C([O-])CC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295248	0	34	-2.0	-123.02	315.77	5.12	-117.90
O=C([O-])C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1[N+](=O)[O-]	REAL300017295249	0	33	-2.0	-122.40	321.13	5.38	-117.02
CC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(C)=C1CC(=O)[O-]	REAL300017295250	0	43	-2.0	-114.35	348.94	6.81	-107.54
O=C([O-])C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1[N+](=O)[O-]	REAL300017295251	0	33	-2.0	-105.92	314.83	5.99	-99.93
CC(C)(C)C1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C(C(=O)[O-])S1	REAL300017295252	0	40	-2.0	-104.93	340.06	5.85	-99.08
CC1=C(Cl)C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C(=O)[O-]	REAL300017295253	0	34	-2.0	-98.07	324.11	5.21	-92.86
CC1=C(F)C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C(=O)[O-]	REAL300017295254	0	34	-2.0	-97.11	315.30	4.83	-92.28
O=C([O-])C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC2=CC=CC=C21	REAL300017295255	0	37	-2.0	-124.46	331.34	6.30	-118.16
N#CC1=C(Cl)C=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295256	0	30	-1.0	-48.44	297.89	4.40	-44.04
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C(=O)N(C)C	REAL300017295257	0	43	-1.0	-52.23	364.17	3.39	-48.84
CC1CC2=CC(S(=O)(=O)NC(C(=O)[O-])C3CC3)=CC(Cl)=C2O1	REAL300017295258	0	37	-1.0	-51.83	335.71	4.71	-47.12
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1[N+](=O)[O-]	REAL300017295259	0	34	-1.0	-41.05	310.34	4.90	-36.15
CCOC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC([N+](=O)[O-])=C1C	REAL300017295260	0	43	-1.0	-48.53	376.82	6.20	-42.33
CC1=CC=C(Br)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295261	0	32	-1.0	-54.61	298.80	5.01	-49.60
COC(=O)C1=COC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295262	0	32	-1.0	-45.63	301.76	2.38	-43.25
COC(=O)C1=COC(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2)=C1	REAL300017295262	1	31	-2.0	-132.73	295.03	2.71	-130.02
COC1=CC=CC=C1N1C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=N1	REAL300017295263	0	40	-1.0	-52.55	349.57	4.38	-48.17
O=C([O-])C(NS(=O)(=O)C1=CN=C2C=CSC2=C1)C1CC1	REAL300017295264	0	31	-1.0	-47.11	298.10	3.23	-43.88
CC(=O)N(C)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295265	0	39	-1.0	-49.25	340.08	4.27	-44.98
CC(=O)NC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1C	REAL300017295266	0	39	-1.0	-58.58	341.01	3.52	-55.06
O=C([O-])C(NS(=O)(=O)CC1=NOC2=CC=CC=C21)C1CC1	REAL300017295267	0	34	-1.0	-46.92	311.77	3.75	-43.17
O=C([O-])C(NS(=O)(=O)C1=C2NC(=O)COC2=CC=C1)C1CC1	REAL300017295268	0	35	-1.0	-46.16	310.84	1.30	-44.86
CN1CCCC2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=C21	REAL300017295269	0	41	-1.0	-48.83	340.34	4.27	-44.56
O=C([O-])C(NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1)C1CC1	REAL300017295270	0	31	-1.0	-41.01	297.35	2.95	-38.06
CC1=CC=C(Cl)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295271	0	32	-1.0	-43.31	292.10	4.76	-38.55
COC1=CC=CC(OC)=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295272	0	37	-1.0	-51.99	319.21	4.25	-47.74
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CN=C1Cl	REAL300017295273	0	31	-1.0	-48.95	290.47	2.76	-46.19
O=C([O-])C(NS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1)C1CC1	REAL300017295274	0	35	-1.0	-55.16	311.06	2.58	-52.58
O=C([O-])C(NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1)C1CC1	REAL300017295275	0	28	-1.0	-56.33	283.41	3.36	-52.97
CC(C)(C)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)S1	REAL300017295276	0	38	-1.0	-44.54	336.98	5.33	-39.21
COC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC(OC)=C1	REAL300017295277	0	37	-1.0	-57.50	320.86	2.20	-55.30
N#CC1=CC=C(Cl)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295278	0	30	-1.0	-39.84	291.43	4.49	-35.35
CN1C=NC2=CC(S(=O)(=O)NC(C(=O)[O-])C3CC3)=CC=C21	REAL300017295279	0	35	-1.0	-52.95	314.36	5.08	-47.87
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C2=NC=CC=C2C=C1	REAL300017295280	0	37	-1.0	-50.90	310.32	5.23	-45.67
CCC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1CC	REAL300017295281	0	41	-1.0	-44.52	338.92	6.18	-38.34
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295282	0	37	-1.0	-48.68	318.24	5.87	-42.81
CC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1Cl	REAL300017295283	0	32	-1.0	-55.02	292.76	4.75	-50.27
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C(C)O1	REAL300017295284	0	35	-1.0	-57.52	322.67	3.15	-54.37
NC1=NC=C(Cl)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295285	0	30	-1.0	-42.12	288.60	1.60	-40.52
O=C([O-])C(NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1)C1CC1	REAL300017295286	0	35	-1.0	-61.22	311.82	5.10	-56.12
COC(=O)C1=NSC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295287	0	31	-1.0	-55.91	295.55	2.51	-53.40
COC(=O)C1=C(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2)SC=N1	REAL300017295288	0	30	-2.0	-135.21	298.79	1.77	-133.44
COC(=O)C1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)SC=N1	REAL300017295288	1	31	-1.0	-60.71	293.15	1.75	-58.96
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC(C)=C1F	REAL300017295289	0	35	-1.0	-51.85	308.91	4.93	-46.92
O=C([O-])C(NS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1)C1CC1	REAL300017295290	0	37	-1.0	-50.50	321.44	2.07	-48.43
O=C([O-])C(NS(=O)(=O)N1CCC2(CC1)OCCO2)C1CC1	REAL300017295291	0	40	-1.0	-54.65	325.80	1.65	-53.00
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CN1C	REAL300017295292	0	36	-1.0	-55.44	321.61	3.65	-51.79
CC(C)C(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295293	0	40	-1.0	-42.88	344.29	5.44	-37.44
O=C([O-])C(NS(=O)(=O)CC1=CC(Cl)=CC=C1F)C1CC1	REAL300017295294	0	32	-1.0	-59.17	307.56	4.85	-54.32
O=C([O-])C(NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1)C1CC1	REAL300017295295	0	32	-1.0	-57.96	305.95	4.82	-53.14
O=C([O-])C(NS(=O)(=O)C1=C(F)C=CC=C1Cl)C1CC1	REAL300017295296	0	29	-1.0	-60.38	276.59	4.34	-56.04
O=C([O-])C([N-]S(=O)(=O)C1=C(F)C=CC=C1Cl)C1CC1	REAL300017295296	1	28	-2.0	-134.03	278.41	4.17	-129.86
COC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CN=C1Cl	REAL300017295297	0	32	-1.0	-48.52	302.83	1.56	-46.96
N#CC1=CC=C(F)C(CS(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295298	0	33	-1.0	-61.04	311.69	4.73	-56.31
COC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=N1	REAL300017295299	0	34	-1.0	-43.77	316.86	2.55	-41.22
O=C([O-])C(NS(=O)(=O)C1=C(Cl)C=CN=C1Cl)C1CC1	REAL300017295300	0	28	-1.0	-45.01	281.58	3.05	-41.96
O=C([O-])C([N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl)C1CC1	REAL300017295300	1	27	-2.0	-124.54	281.36	2.81	-121.73
COC1=CC(C#N)=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295301	0	34	-1.0	-55.34	312.13	3.82	-51.52
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295302	0	35	-1.0	-55.83	331.24	4.70	-51.13
O=C([O-])C(NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2)C1CC1	REAL300017295303	0	32	-1.0	-41.36	307.49	1.77	-39.59
CCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=N1	REAL300017295304	0	35	-1.0	-44.99	315.15	1.35	-43.64
CS(=O)(=O)CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295305	0	38	-1.0	-54.00	346.87	1.81	-52.19
CC(=O)NC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1F	REAL300017295306	0	36	-1.0	-50.37	328.12	2.73	-47.64
CC(=O)N1CCCC2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=C21	REAL300017295307	0	43	-1.0	-60.77	359.07	5.36	-55.41
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295308	0	35	-1.0	-39.58	316.00	5.55	-34.03
CCN(CC)S(=O)(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295309	0	46	-1.0	-50.49	402.91	3.45	-47.04
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295310	0	39	-1.0	-65.57	349.87	0.89	-64.68
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=C2CC1	REAL300017295311	0	46	-1.0	-60.72	372.05	5.46	-55.26
COC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C(F)(F)F	REAL300017295312	0	38	-1.0	-46.09	351.04	5.19	-40.90
CC(C)C1=CC=C(Cl)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295313	0	38	-1.0	-43.13	330.91	6.01	-37.12
O=C([O-])C(NS(=O)(=O)C1=CSC2=CC=CC=C21)C1CC1	REAL300017295314	0	32	-1.0	-45.48	300.95	5.03	-40.45
O=C([O-])C(NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F)C1CC1	REAL300017295315	0	32	-1.0	-41.48	303.42	5.64	-35.84
COCCNC(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295316	0	43	-1.0	-60.16	371.27	1.73	-58.43
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295317	0	42	-1.0	-65.14	367.90	5.00	-60.14
CCOC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1C	REAL300017295318	0	41	-1.0	-44.49	358.82	5.83	-38.66
CCOC(=O)CC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295319	0	41	-1.0	-48.10	364.94	6.09	-42.01
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1OC	REAL300017295320	0	40	-1.0	-50.36	359.43	3.49	-46.87
CCOC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C(F)C=C1C	REAL300017295321	0	41	-1.0	-53.78	359.33	5.76	-48.02
O=C([O-])C(NS(=O)(=O)CCC1=CC=CC(Cl)=C1)C1CC1	REAL300017295322	0	35	-1.0	-55.53	321.59	5.56	-49.97
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295323	0	38	-1.0	-45.61	340.77	5.21	-40.40
O=C([O-])C(NS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1)C1CC1	REAL300017295324	0	39	-1.0	-49.01	340.32	7.14	-41.87
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295325	0	43	-1.0	-49.33	385.24	1.52	-47.81
O=C([O-])C(NS(=O)(=O)CC1=CC=CC=C1Br)C1CC1	REAL300017295326	0	32	-1.0	-43.97	299.70	4.86	-39.11
CCOC(=O)C(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CN1C	REAL300017295327	0	41	-1.0	-53.68	362.46	4.76	-48.92
O=C([O-])C(NS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F)C1CC1	REAL300017295328	0	33	-1.0	-58.84	305.80	4.47	-54.37
O=C([O-])C(NS(=O)(=O)C1=CC=C(C(F)F)C=C1)C1CC1	REAL300017295329	0	32	-1.0	-43.64	294.02	4.49	-39.15
CC1=NC(Cl)=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295330	0	31	-1.0	-50.04	289.88	3.15	-46.89
CC1=NC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C(Br)N1C	REAL300017295331	0	32	-1.0	-52.46	304.45	3.42	-49.04
CC1=NC(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2)=C(Br)N1C	REAL300017295331	1	31	-2.0	-138.83	295.51	3.44	-135.39
O=C([O-])C(NS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1)C1CC1	REAL300017295332	0	30	-1.0	-42.19	289.49	2.58	-39.61
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295333	0	42	-1.0	-62.16	354.02	4.43	-57.73
COC(=O)C1=CC(Br)=C(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2)S1	REAL300017295334	0	31	-2.0	-124.30	319.45	4.31	-119.99
COC(=O)C1=CC(Br)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)S1	REAL300017295334	1	32	-1.0	-38.90	329.93	3.88	-35.02
COC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(F)=C1	REAL300017295335	0	35	-1.0	-45.46	318.37	4.28	-41.18
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295336	0	40	-1.0	-51.18	346.18	3.35	-47.83
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C(=O)OC(C)C	REAL300017295337	0	44	-1.0	-43.43	374.79	6.44	-36.99
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295338	0	41	-1.0	-51.30	365.49	2.83	-48.47
COCCOC1=C(Cl)C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1Cl	REAL300017295339	0	40	-1.0	-51.00	382.82	4.31	-46.69
COC(=O)C1(CS(=O)(=O)NC(C(=O)[O-])C2CC2)CCCC1	REAL300017295340	0	41	-1.0	-44.10	338.46	4.77	-39.33
COCC1=CC(Cl)=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295341	0	36	-1.0	-53.35	333.76	3.82	-49.53
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1C(F)(F)F	REAL300017295342	0	35	-1.0	-41.64	320.54	5.23	-36.41
O=C([O-])C(NS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C1CC1	REAL300017295343	0	40	-1.0	-42.31	367.24	6.98	-35.33
COC(=O)CC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295344	0	38	-1.0	-54.03	342.16	5.20	-48.83
O=C([O-])C(NS(=O)(=O)CCC1=CC=CC=C1Br)C1CC1	REAL300017295345	0	35	-1.0	-43.41	320.80	5.52	-37.89
COC(=O)C1(CS(=O)(=O)NC(C(=O)[O-])C2CC2)CCC1	REAL300017295346	0	38	-1.0	-44.03	327.54	4.09	-39.94
O=C([O-])C(NS(=O)(=O)C1=CC=C(C(F)(F)F)S1)C1CC1	REAL300017295347	0	29	-1.0	-51.71	293.03	3.77	-47.94
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1I	REAL300017295348	0	32	-1.0	-42.89	311.47	5.37	-37.52
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295349	0	42	-1.0	-56.47	371.80	3.96	-52.51
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295350	0	45	-1.0	-55.98	393.66	4.88	-51.10
COC(=O)C1(CS(=O)(=O)NC(C(=O)[O-])C2CC2)CCCCC1	REAL300017295351	0	44	-1.0	-44.18	351.65	5.18	-39.00
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295352	0	37	-1.0	-62.71	330.51	4.64	-58.07
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2)=N1	REAL300017295353	0	30	-2.0	-151.72	283.45	2.64	-149.08
CN1C=C([N+](=O)[O-])C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=N1	REAL300017295353	1	31	-1.0	-62.78	290.18	2.62	-60.16
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)NC(C(=O)[O-])C1CC1)=C2	REAL300017295354	0	42	-1.0	-53.32	365.90	7.57	-45.75
O=C([O-])C(NS(=O)(=O)CC1=CC=CC(Cl)=C1Br)C1CC1	REAL300017295355	0	32	-1.0	-56.11	317.06	5.32	-50.79
O=C([O-])C(NS(=O)(=O)CC1=CC=CC(F)=C1Br)C1CC1	REAL300017295356	0	32	-1.0	-56.05	305.77	4.86	-51.19
COC1=CC=C(Br)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1F	REAL300017295357	0	33	-1.0	-62.32	307.12	3.73	-58.59
COC1=CC=C(Br)C(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2)=C1F	REAL300017295357	1	32	-2.0	-143.92	307.57	4.21	-139.71
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295358	0	39	-1.0	-40.07	333.93	5.89	-34.18
O=C([O-])C(NS(=O)(=O)C=CC1=CC=CC=C1Cl)C1CC1	REAL300017295359	0	33	-1.0	-46.12	312.26	5.35	-40.77
O=C([O-])C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C(F)C(F)=C1F	REAL300017295360	0	31	-2.0	-97.40	298.15	4.01	-93.39
O=C([O-])C1=CC(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2)=C(F)C(F)=C1F	REAL300017295360	1	30	-3.0	-182.32	306.96	4.06	-178.26
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C(C(N)=O)O1	REAL300017295361	0	33	-1.0	-61.34	304.34	-0.80	-62.14
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1OC	REAL300017295362	0	42	-2.0	-120.81	371.60	4.83	-115.98
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295363	0	35	-2.0	-100.61	317.61	3.94	-96.67
O=C([O-])C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1F	REAL300017295364	0	31	-2.0	-120.34	294.86	4.26	-116.08
O=C([O-])C(NS(=O)(=O)CC1=NOC2=C1CCCC2)C1CC1	REAL300017295365	0	38	-1.0	-62.32	321.72	4.27	-58.05
O=C([O-])C(NS(=O)(=O)C1=CSC=C1C(F)F)C1CC1	REAL300017295366	0	29	-1.0	-59.15	276.42	3.89	-55.26
O=C([O-])C(NS(=O)(=O)CCC1=CC=CC(F)=C1)C1CC1	REAL300017295367	0	35	-1.0	-56.53	313.42	5.17	-51.36
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295368	0	45	-1.0	-49.17	379.51	6.53	-42.64
O=C([O-])C(NS(=O)(=O)C1=CC=CC2=CC=NC=C21)C1CC1	REAL300017295369	0	34	-1.0	-57.61	297.12	4.13	-53.48
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)NC(C(=O)[O-])C3CC3)=CC=C21	REAL300017295370	0	49	-1.0	-57.60	392.74	6.18	-51.42
COC(=O)C1=CN(C)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295371	0	36	-1.0	-61.88	323.95	3.81	-58.07
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=C21	REAL300017295372	0	43	-1.0	-45.81	361.66	3.81	-42.00
O=C([O-])C(NS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1)C1CC1	REAL300017295373	0	44	-1.0	-57.51	372.54	6.27	-51.24
CCC(=O)N1CCC2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=C21	REAL300017295374	0	43	-1.0	-60.52	362.68	5.56	-54.96
CSC1=CC=C(OC2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=C2)C=C1	REAL300017295375	0	44	-1.0	-47.05	395.00	7.59	-39.46
O=C([O-])C(NS(=O)(=O)C1=CC=NN1CC1CCC1)C1CC1	REAL300017295376	0	39	-1.0	-50.24	330.40	4.18	-46.06
O=C([O-])C1=CC(C(=O)[O-])=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295377	0	33	-3.0	-177.50	318.76	4.70	-172.80
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295378	0	35	-2.0	-104.14	320.55	3.26	-100.88
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295379	0	31	-3.0	-199.52	293.15	2.80	-196.72
O=C([O-])C1=CC=C(O)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295379	1	32	-2.0	-113.70	298.75	1.89	-111.81
O=C([O-])C1=CC=NC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295380	0	30	-2.0	-113.11	290.79	2.41	-110.70
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(C(=O)[O-])=NN1	REAL300017295381	0	31	-2.0	-118.24	283.26	2.08	-116.16
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295382	0	34	-2.0	-109.98	310.66	5.15	-104.83
O=C([O-])C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C(Cl)O1	REAL300017295383	0	28	-2.0	-101.08	278.31	2.73	-98.35
O=C([O-])C(NS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1)C1CC1	REAL300017295384	0	35	-1.0	-46.69	330.82	4.60	-42.09
O=C([O-])C(NS(=O)(=O)C1=CC=C2NC(=O)COC2=C1)C1CC1	REAL300017295385	0	35	-1.0	-45.08	316.83	0.95	-44.13
O=C([O-])C([N-]S(=O)(=O)C1=C(Br)C=CO1)C1CC1	REAL300017295386	0	25	-2.0	-129.30	253.06	2.61	-126.69
O=C([O-])C(NS(=O)(=O)C1=C(Br)C=CO1)C1CC1	REAL300017295386	1	26	-1.0	-42.86	262.49	2.36	-40.50
COC1=C(F)C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1F	REAL300017295387	0	33	-1.0	-49.32	305.58	3.09	-46.23
COC1=CC(F)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1F	REAL300017295388	0	33	-1.0	-42.58	293.69	2.76	-39.82
CCCCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C(C)C	REAL300017295389	0	54	-1.0	-43.42	436.32	8.22	-35.20
COC1=CC(C(C)C)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C	REAL300017295390	0	45	-1.0	-45.56	365.04	5.73	-39.83
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295391	0	39	-1.0	-45.51	337.41	5.04	-40.47
CCOCCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C(C)C	REAL300017295392	0	52	-1.0	-47.83	427.30	6.09	-41.74
CC1CC2=CC=CC(S(=O)(=O)NC(C(=O)[O-])C3CC3)=C2O1	REAL300017295393	0	37	-1.0	-59.31	318.37	4.18	-55.13
CC(C)(C)C1=NC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)S1	REAL300017295394	0	37	-1.0	-44.09	332.66	3.37	-40.72
N#CC1(C2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=C2)CC1	REAL300017295395	0	37	-1.0	-56.63	328.01	5.75	-50.88
COC1=C(F)C=CC(F)=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295396	0	33	-1.0	-56.99	296.96	4.21	-52.78
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-]C(C(=O)[O-])C1CC1	REAL300017295396	1	32	-2.0	-125.34	302.28	4.06	-121.28
CC1=C(Br)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C(C)S1	REAL300017295397	0	32	-1.0	-54.95	301.41	4.85	-50.10
CC1=CC(Cl)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(Br)=C1	REAL300017295398	0	32	-1.0	-42.68	307.10	5.65	-37.03
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=C21	REAL300017295399	0	46	-1.0	-60.33	374.76	5.77	-54.56
O=C([O-])C(NS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2)C1CC1	REAL300017295400	0	35	-1.0	-58.67	309.80	4.06	-54.61
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=C21	REAL300017295401	0	43	-1.0	-58.90	365.67	5.35	-53.55
CN1N=C(Br)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295402	0	29	-1.0	-42.24	285.94	1.82	-40.42
O=C([O-])C(NS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1)C1CC1	REAL300017295403	0	31	-1.0	-39.41	295.73	2.78	-36.63
CC1=NN2C=CC=NC2=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295404	0	34	-1.0	-58.41	306.46	3.33	-55.08
O=C([O-])C(NS(=O)(=O)C1=CNC2=CC(Br)=CC=C12)C1CC1	REAL300017295405	0	33	-1.0	-54.41	318.08	4.19	-50.22
O=C([O-])C(NS(=O)(=O)C1=CC2=CC=CC=C2S1)C1CC1	REAL300017295406	0	32	-1.0	-48.49	304.95	5.16	-43.33
O=C([O-])C(NS(=O)(=O)C1=CNC2=C(Br)C=CC=C12)C1CC1	REAL300017295407	0	33	-1.0	-53.90	315.97	4.15	-49.75
O=C([O-])C(NS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12)C1CC1	REAL300017295408	0	32	-1.0	-66.15	305.86	3.29	-62.86
CC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(C)=C1F	REAL300017295409	0	38	-1.0	-51.27	313.42	5.80	-45.47
COC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1OC	REAL300017295410	0	37	-1.0	-49.53	321.18	3.51	-46.02
O=C([O-])C(NS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1)C1CC1	REAL300017295411	0	38	-1.0	-65.44	330.18	0.80	-64.64
N#CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1Br	REAL300017295412	0	30	-1.0	-41.52	306.64	4.62	-36.90
COC1=CC=C(F)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1OC	REAL300017295413	0	37	-1.0	-59.85	317.80	3.82	-56.03
COC(=O)C1=C(Br)OC(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2)=C1	REAL300017295414	0	31	-2.0	-122.13	313.76	3.35	-118.78
COC(=O)C1=C(Br)OC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295414	1	32	-1.0	-44.96	324.73	3.10	-41.86
O=C([O-])C(NS(=O)(=O)C1=CC=C(I)S1)C1CC1	REAL300017295415	0	26	-1.0	-52.01	280.61	3.76	-48.25
CN1C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(C2CCCC2)=N1	REAL300017295416	0	42	-1.0	-47.54	350.16	4.54	-43.00
N#CC1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C2=CC=CC=C2S1	REAL300017295417	0	33	-1.0	-56.22	310.78	5.46	-50.76
O=C([O-])C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1OC(F)(F)F	REAL300017295418	0	35	-2.0	-106.82	338.36	4.84	-101.98
O=C([O-])C(NC(=O)CC1=C(Cl)C=CC=C1Cl)C1CC1	REAL300017295419	0	31	-1.0	-55.36	295.34	7.48	-47.88
O=C([O-])C(NS(=O)(=O)C1=CC=C(OC(F)F)C=C1)C1CC1	REAL300017295420	0	33	-1.0	-45.54	301.09	3.19	-42.35
O=C([O-])C(NS(=O)(=O)C1=CNC2=CC=C(Br)C=C12)C1CC1	REAL300017295421	0	33	-1.0	-55.93	316.01	4.16	-51.77
O=C([O-])C(NS(=O)(=O)C1=C(F)C=CC2=C1OCO2)C1CC1	REAL300017295422	0	32	-1.0	-48.52	293.06	2.89	-45.63
O=C([O-])C([N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2)C1CC1	REAL300017295422	1	31	-2.0	-144.69	288.05	3.19	-141.50
CN1N=NC2=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=CC=C21	REAL300017295423	0	34	-1.0	-62.87	305.46	1.98	-60.89
O=C([O-])C(NS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-])C1CC1	REAL300017295424	0	29	-2.0	-108.57	291.81	4.07	-104.50
CC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1Br	REAL300017295425	0	35	-1.0	-55.90	316.12	5.57	-50.33
O=C([O-])C(NS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1)C1CC1	REAL300017295426	0	35	-1.0	-39.61	326.14	4.65	-34.96
O=C([O-])C(NS(=O)(=O)C1=C2C=COC2=C(F)C=C1)C1CC1	REAL300017295427	0	32	-1.0	-54.42	296.82	4.01	-50.41
CN1C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(C2CCC2)=N1	REAL300017295428	0	39	-1.0	-54.93	335.39	3.99	-50.94
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295429	0	47	-1.0	-57.81	373.10	7.52	-50.29
O=C([O-])C(NS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1)C1CC1	REAL300017295430	0	35	-1.0	-42.09	334.22	5.52	-36.57
O=C([O-])C(NS(=O)(=O)C1=CN(CC2CCC2)N=C1)C1CC1	REAL300017295431	0	39	-1.0	-52.50	334.42	4.19	-48.31
O=C([O-])C(NS(=O)(=O)C1=C(C2CC2)C=CS1)C1CC1	REAL300017295432	0	33	-1.0	-43.94	291.59	4.46	-39.48
O=C([O-])C(NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1)C1CC1	REAL300017295433	0	40	-1.0	-58.38	361.62	6.44	-51.94
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295434	0	42	-1.0	-51.51	355.90	2.12	-49.39
COC1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C2=NC=CC=C2C=C1	REAL300017295435	0	38	-1.0	-57.17	326.39	4.92	-52.25
COC(=O)C1=NN(C)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295436	0	35	-1.0	-53.92	317.95	2.01	-51.91
O=C([O-])C(NS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1)C1CC1	REAL300017295437	0	33	-1.0	-48.54	316.20	4.88	-43.66
COC(=O)C1=CC2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3)C=C2C=C1	REAL300017295438	0	41	-1.0	-56.40	360.36	6.45	-49.95
O=C([O-])C(NS(=O)(=O)C1=CC=CC(C(F)(F)CC(F)(F)F)=C1)C1CC1	REAL300017295439	0	38	-1.0	-45.63	355.13	6.31	-39.32
CC(C)(C)N1N=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295440	0	38	-1.0	-51.70	309.24	3.61	-48.09
CC(C)(C)N1C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=N1	REAL300017295441	0	38	-1.0	-52.76	324.93	3.27	-49.49
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CN=C1C(F)(F)F	REAL300017295442	0	34	-1.0	-48.64	312.90	3.41	-45.23
O=C([O-])C(NS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1)C1CC1	REAL300017295443	0	32	-1.0	-49.85	304.88	4.60	-45.25
O=C([O-])C(NS(=O)(=O)C1=C(C(F)(F)F)SC=C1)C1CC1	REAL300017295444	0	29	-1.0	-41.13	280.86	4.08	-37.05
O=C([O-])C(NS(=O)(=O)C1=CSC(C(F)(F)F)=C1)C1CC1	REAL300017295445	0	29	-1.0	-37.87	293.60	3.73	-34.14
O=C([O-])C(NS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1)C1CC1	REAL300017295446	0	32	-1.0	-39.32	318.02	5.15	-34.17
O=C([O-])C(NS(=O)(=O)C1=CC=CC=C1C(F)F)C1CC1	REAL300017295447	0	32	-1.0	-45.83	280.23	5.01	-40.82
CCCC(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295448	0	40	-1.0	-59.98	346.45	5.62	-54.36
O=C([O-])C(NS(=O)(=O)C1=CC2=CC=CC=C2CCC1)C1CC1	REAL300017295449	0	40	-1.0	-46.84	335.48	6.76	-40.08
CC1(C)OC(=O)C2=CC(S(=O)(=O)NC(C(=O)[O-])C3CC3)=CC=C21	REAL300017295450	0	39	-1.0	-55.84	340.03	5.23	-50.61
O=C([O-])C(NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1)C1CC1	REAL300017295451	0	35	-1.0	-41.31	320.40	4.54	-36.77
N#CC1=CC=C(OC(F)F)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295452	0	34	-1.0	-38.93	304.48	4.25	-34.68
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295453	0	39	-1.0	-41.47	358.02	4.39	-37.08
O=C([O-])C(NS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1)C1CC1	REAL300017295454	0	38	-1.0	-57.24	340.25	3.70	-53.54
O=C([O-])C(NS(=O)(=O)C1=CSC=C1C(F)(F)F)C1CC1	REAL300017295455	0	29	-1.0	-41.60	279.83	3.96	-37.64
O=C([O-])C(NS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F)C1CC1	REAL300017295456	0	32	-1.0	-41.61	293.07	5.19	-36.42
COC(=O)C1=C(C)SC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295457	0	35	-1.0	-42.41	328.97	4.02	-38.39
O=C([O-])C(NS(=O)(=O)C1=CC=C(C2CC2)C=C1F)C1CC1	REAL300017295458	0	36	-1.0	-45.82	313.37	5.74	-40.08
O=C([O-])C(NS(=O)(=O)C1=CC2=C(Br)C=NC=C2S1)C1CC1	REAL300017295459	0	31	-1.0	-50.33	314.67	3.80	-46.53
O=C([O-])C(NS(=O)(=O)C1=CC=NN1C1CCCC1)C1CC1	REAL300017295460	0	39	-1.0	-51.08	327.54	4.22	-46.86
CCC(C)N1N=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295461	0	38	-1.0	-43.30	315.64	3.33	-39.97
CNC(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295462	0	38	-1.0	-48.23	333.07	1.12	-47.11
CS(=O)(=O)C1=CSC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295463	0	32	-1.0	-60.27	316.61	0.12	-60.15
CN(C1CCCCCC1)S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295464	0	43	-1.0	-56.07	327.80	4.35	-51.72
COC1=CC(F)=C(F)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295465	0	33	-1.0	-38.20	289.53	3.79	-34.41
CN1C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(C2CCOCC2)=N1	REAL300017295466	0	43	-1.0	-54.39	359.39	2.72	-51.67
CC(F)(F)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295467	0	35	-1.0	-42.52	319.35	5.25	-37.27
O=C([O-])C(NS(=O)(=O)C1=CC=CC(OC(F)F)=C1)C1CC1	REAL300017295468	0	33	-1.0	-54.69	301.13	3.17	-51.52
O=C([O-])C(NS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1)C1CC1	REAL300017295469	0	44	-1.0	-54.85	355.16	6.19	-48.66
CC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C2=NC=CC=C12	REAL300017295470	0	40	-1.0	-63.19	328.74	5.69	-57.50
O=C([O-])C(NS(=O)(=O)N1CCC(C(F)(F)F)CC1)C1CC1	REAL300017295471	0	37	-1.0	-54.36	315.20	3.64	-50.72
CCOCC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295472	0	39	-1.0	-49.74	343.05	4.42	-45.32
O=C([O-])C(NS(=O)(=O)C1=CC2=C(Br)C=CC=C2S1)C1CC1	REAL300017295473	0	32	-1.0	-55.13	321.71	5.63	-49.50
O=C([O-])C1=C(F)C=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1F	REAL300017295474	0	31	-2.0	-127.17	289.10	3.94	-123.23
O=C([O-])C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC(F)=C1F	REAL300017295475	0	31	-2.0	-95.72	301.24	4.24	-91.48
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295476	0	39	-1.0	-48.01	343.66	4.89	-43.12
O=C([O-])C(NS(=O)(=O)C1=CN(C2CCCCC2)N=C1)C1CC1	REAL300017295477	0	42	-1.0	-54.65	346.95	4.50	-50.15
O=C([O-])C(NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)C1CC1	REAL300017295478	0	40	-1.0	-44.17	350.53	6.47	-37.70
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC(C)=C1Br	REAL300017295479	0	35	-1.0	-51.69	317.43	5.29	-46.40
CCN1N=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1Cl	REAL300017295480	0	32	-1.0	-52.56	302.70	2.51	-50.05
O=C([O-])C(NS(=O)(=O)C=CC1=CC=CC=C1Br)C1CC1	REAL300017295481	0	33	-1.0	-45.99	316.28	5.43	-40.56
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)NC(C(=O)[O-])C1CC1)=C2	REAL300017295482	0	35	-1.0	-53.41	347.54	4.85	-48.56
O=C([O-])C([N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F)C1CC1	REAL300017295483	0	28	-2.0	-132.42	281.11	4.84	-127.58
O=C([O-])C(NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C1CC1	REAL300017295484	0	31	-1.0	-49.06	304.08	2.90	-46.16
O=C([O-])C([N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C1CC1	REAL300017295484	1	30	-2.0	-127.64	299.60	3.27	-124.37
O=C([O-])C(NS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21)C1CC1	REAL300017295485	0	34	-1.0	-47.56	317.49	4.79	-42.77
O=C([O-])C(NS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21)C1CC1	REAL300017295486	0	34	-1.0	-58.75	316.23	4.64	-54.11
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C2=CC=CC=C12	REAL300017295487	0	38	-1.0	-59.10	321.83	6.53	-52.57
COC1=CC=C(Br)C(F)=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295488	0	33	-1.0	-62.37	310.09	4.51	-57.86
COC1=CC=C(Br)C(F)=C1S(=O)(=O)[N-]C(C(=O)[O-])C1CC1	REAL300017295488	1	32	-2.0	-138.52	314.21	4.39	-134.13
O=C([O-])C(NS(=O)(=O)C1=CC=C(OCCF)C=C1)C1CC1	REAL300017295489	0	36	-1.0	-46.36	319.76	3.98	-42.38
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)NC(C(=O)[O-])C3CC3)=CC=C21	REAL300017295490	0	43	-1.0	-53.73	363.88	5.02	-48.71
O=C([O-])C(NS(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C1CC1	REAL300017295491	0	29	-1.0	-44.86	281.15	3.93	-40.93
O=C([O-])C([N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C1CC1	REAL300017295491	1	28	-2.0	-123.71	289.88	3.97	-119.74
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)O1	REAL300017295492	0	35	-1.0	-59.99	329.74	0.02	-59.97
CN1C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(C2=CC=CC=C2)=N1	REAL300017295493	0	39	-1.0	-56.43	336.97	5.09	-51.34
O=C([O-])C(NS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1)C1CC1	REAL300017295494	0	35	-1.0	-46.24	330.81	1.72	-44.52
O=C([O-])C(NS(=O)(=O)C=CC1=CC=CC(Br)=C1)C1CC1	REAL300017295495	0	33	-1.0	-53.56	314.15	5.38	-48.18
O=C([O-])C(NS(=O)(=O)C=CC1=CC=C(Br)C=C1)C1CC1	REAL300017295496	0	33	-1.0	-45.13	319.31	5.53	-39.60
O=C([O-])C(NS(=O)(=O)C1=CC=C(C2CC2)S1)C1CC1	REAL300017295497	0	33	-1.0	-55.47	304.24	4.89	-50.58
COC(=O)C1CCCCN1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295498	0	40	-1.0	-43.03	330.24	4.52	-38.51
CC1(C)CCC(C)(C)C2=CC(S(=O)(=O)NC(C(=O)[O-])C3CC3)=CC=C21	REAL300017295499	0	51	-1.0	-46.25	391.44	7.79	-38.46
N#CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1[N+](=O)[O-]	REAL300017295500	0	32	-1.0	-44.56	311.57	4.53	-40.03
COC1=CC=C(C=C(C)S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295501	0	40	-1.0	-43.77	331.74	4.44	-39.33
COC(=O)C=CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295502	0	39	-1.0	-46.06	352.77	5.62	-40.44
CCOC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=NN1	REAL300017295503	0	35	-1.0	-45.29	320.95	1.75	-43.54
CCOC(=O)C1=N[N-]C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295503	1	34	-2.0	-110.66	318.53	1.24	-109.42
CCOC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=N[N-]1	REAL300017295503	1	34	-2.0	-110.61	318.62	1.26	-109.35
COC1=CSC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1OC	REAL300017295504	0	34	-1.0	-58.13	310.82	1.47	-56.66
O=C([O-])C(NS(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C1CC1	REAL300017295505	0	41	-1.0	-55.08	321.03	4.01	-51.07
CN(CCC1=CC=CC=C1)S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295506	0	40	-1.0	-54.46	338.71	5.40	-49.06
O=C([O-])C(NC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1)C1CC1	REAL300017295507	0	40	-1.0	-58.20	338.96	10.58	-47.62
O=C([O-])C(NC(=O)N1CCC(CC2=CC=CC=C2)CC1)C1CC1	REAL300017295508	0	46	-1.0	-57.60	356.28	9.97	-47.63
CC(C)(C)OC(=O)N1CCN(C(=O)NC(C(=O)[O-])C2CC2)CC1	REAL300017295509	0	47	-1.0	-56.82	366.39	6.57	-50.25
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)NC(C(=O)[O-])C1CC1	REAL300017295510	0	48	-1.0	-60.90	376.99	7.04	-53.86
COC1=C(Br)C=CC(F)=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295511	0	33	-1.0	-56.35	311.15	4.79	-51.56
COC1=C(Br)C=CC(F)=C1S(=O)(=O)[N-]C(C(=O)[O-])C1CC1	REAL300017295511	1	32	-2.0	-124.22	316.47	4.63	-119.59
O=C([O-])C(NS(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F)C1CC1	REAL300017295512	0	33	-1.0	-45.69	312.20	4.48	-41.21
O=C([O-])C(NS(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1)C1CC1	REAL300017295513	0	33	-1.0	-47.00	311.61	3.36	-43.64
CN1N=C2C=CC=CC2=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295514	0	35	-1.0	-54.08	306.06	3.53	-50.55
CN1C=CC2=CC(S(=O)(=O)NC(C(=O)[O-])C3CC3)=CC=C21	REAL300017295515	0	36	-1.0	-58.03	313.41	5.30	-52.73
O=C([O-])C(NS(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F)C1CC1	REAL300017295516	0	32	-1.0	-45.16	290.82	5.10	-40.06
O=C([O-])C(NS(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1)C1CC1	REAL300017295517	0	38	-1.0	-53.57	340.73	4.06	-49.51
O=C([O-])C(NS(=O)(=O)C1=CC(Cl)=C(Cl)S1)C1CC1	REAL300017295518	0	26	-1.0	-38.57	291.19	3.82	-34.75
O=C([O-])C([N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1)C1CC1	REAL300017295518	1	25	-2.0	-114.85	287.27	3.48	-111.37
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295519	0	42	-1.0	-51.47	354.24	5.98	-45.49
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC2=C1N(C)C(=O)C2(C)C	REAL300017295520	0	46	-1.0	-43.27	380.28	5.52	-37.75
O=C([O-])C(NS(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21)C1CC1	REAL300017295521	0	32	-1.0	-53.39	314.48	4.90	-48.49
O=C([O-])C(NS(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1)C1CC1	REAL300017295522	0	34	-1.0	-42.54	313.31	4.26	-38.28
COC(=O)[C@@H]1CCCN1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295523	0	37	-1.0	-57.39	310.91	2.92	-54.47
O=C([O-])C(NS(=O)(=O)C1=C(I)C=CS1)C1CC1	REAL300017295524	0	26	-1.0	-36.90	271.84	3.39	-33.51
O=C([O-])C([N-]S(=O)(=O)C1=C(I)C=CS1)C1CC1	REAL300017295524	1	25	-2.0	-123.11	280.85	3.40	-119.71
O=C([O-])C(NS(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1)C1CC1	REAL300017295525	0	40	-1.0	-59.23	352.27	6.50	-52.73
CC(F)(F)C1=CC=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295526	0	35	-1.0	-46.91	296.99	5.53	-41.38
O=C([O-])C(NS(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1)C1CC1	REAL300017295527	0	34	-1.0	-52.98	314.68	2.12	-50.86
O=C([O-])C(NS(=O)(=O)C1=CC=C(Cl)C2=NSN=C21)C1CC1	REAL300017295528	0	30	-1.0	-44.30	293.09	2.60	-41.70
CC1=CC(Cl)=NC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295529	0	31	-1.0	-53.26	290.15	3.15	-50.11
C=C(C)COC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295530	0	40	-1.0	-55.48	345.55	5.21	-50.27
CCN1C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(C2CC2)=N1	REAL300017295531	0	39	-1.0	-48.43	342.35	4.39	-44.04
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C2=NSN=C2C=C1	REAL300017295532	0	33	-1.0	-64.83	298.97	2.98	-61.85
O=C([O-])C(NS(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1)C1CC1	REAL300017295533	0	35	-1.0	-53.76	322.33	6.31	-47.45
CC(=O)OC1CCN(S(=O)(=O)NC(C(=O)[O-])C2CC2)C1	REAL300017295534	0	37	-1.0	-43.28	322.80	2.88	-40.40
O=C([O-])C(NS(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1)C1CC1	REAL300017295535	0	39	-1.0	-53.31	350.66	7.47	-45.84
CCC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2)=CC=C1Br	REAL300017295536	0	35	-1.0	-40.94	320.90	5.49	-35.45
CC1=NN(C2CCCC2)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295537	0	42	-1.0	-52.59	342.93	4.42	-48.17
COCCC1=CC=C(OC)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295538	0	43	-1.0	-60.70	367.92	3.92	-56.78
O=C([O-])C(NS(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl)C1CC1	REAL300017295539	0	35	-1.0	-55.77	321.91	6.49	-49.28
CN1N=C2CCOCC2=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295540	0	37	-1.0	-48.76	314.97	1.36	-47.40
O=C([O-])C(NS(=O)(=O)C1=CC(Br)=C2OCCOC2=C1)C1CC1	REAL300017295541	0	35	-1.0	-53.79	324.59	3.37	-50.42
CC(=O)OCC1CCN(S(=O)(=O)NC(C(=O)[O-])C2CC2)CC1	REAL300017295542	0	43	-1.0	-58.06	354.91	4.31	-53.75
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295543	0	43	-1.0	-64.31	373.74	4.26	-60.05
O=C([O-])C(NS(=O)(=O)N1CCN(CC(F)F)CC1)C1CC1	REAL300017295544	0	39	-1.0	-57.87	315.71	0.85	-57.02
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(C)=N1	REAL300017295545	0	35	-1.0	-51.66	303.02	1.16	-50.50
COC1=NC=C(C)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295546	0	35	-1.0	-56.23	310.50	1.43	-54.80
O=C([O-])C(NS(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1)C1CC1	REAL300017295547	0	44	-1.0	-44.27	363.73	4.00	-40.27
COC1=NC=C(Cl)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295548	0	32	-1.0	-52.65	303.65	1.25	-51.40
COC1=NC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C	REAL300017295549	0	35	-1.0	-51.62	309.24	1.01	-50.61
CC(C)CN1C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=N1	REAL300017295550	0	38	-1.0	-57.09	330.07	3.70	-53.39
CC1=NN(C(C)C)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295551	0	38	-1.0	-54.14	328.86	3.31	-50.83
O=C([O-])C(NS(=O)(=O)C1=CSC(C(F)(F)F)=N1)C1CC1	REAL300017295552	0	28	-1.0	-42.43	293.45	1.70	-40.73
O=C([O-])C(NS(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl)C1CC1	REAL300017295553	0	33	-1.0	-40.30	324.72	5.76	-34.54
COC(=O)C1=NC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1C	REAL300017295554	0	37	-1.0	-50.70	328.74	2.97	-47.73
N#CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295555	0	32	-1.0	-59.54	301.18	5.52	-54.02
O=C([O-])C(NS(=O)(=O)C1=CC=NN1C1=CC=CC=C1)C1CC1	REAL300017295556	0	36	-1.0	-51.94	315.58	4.83	-47.11
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=NN1C(C)C	REAL300017295557	0	38	-1.0	-58.22	324.14	3.39	-54.83
O=C([O-])C(NS(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1)C1CC1	REAL300017295558	0	36	-1.0	-58.77	319.57	5.75	-53.02
O=C([O-])C(NS(=O)(=O)C1=CN=CC(C(F)F)=C1)C1CC1	REAL300017295559	0	31	-1.0	-45.22	291.09	2.73	-42.49
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C1	REAL300017295560	0	43	-1.0	-44.70	371.41	7.18	-37.52
O=C([O-])C(NS(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1)C1CC1	REAL300017295561	0	36	-1.0	-47.21	323.33	5.85	-41.36
O=C([O-])C(NS(=O)(=O)C1=CNC2=CC(Cl)=CC=C12)C1CC1	REAL300017295562	0	33	-1.0	-54.39	313.51	4.08	-50.31
O=C([O-])C(NC(=O)N1CC=C(Br)CC1)C1CC1	REAL300017295563	0	31	-1.0	-54.03	273.50	6.31	-47.72
O=C([O-])C(NS(=O)(=O)C1=CC(C(F)F)=CC=C1F)C1CC1	REAL300017295564	0	32	-1.0	-47.76	298.32	4.57	-43.19
CN(C1CCS(=O)(=O)C1)S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295565	0	37	-1.0	-42.37	313.90	-0.67	-43.04
O=C([O-])C(NS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1)C1CC1	REAL300017295566	0	38	-2.0	-109.34	334.47	6.02	-103.32
O=C([O-])C(NS(=O)(=O)C1=CC=CC=C1C1CC1(F)F)C1CC1	REAL300017295567	0	36	-1.0	-61.74	318.71	6.03	-55.71
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(Cl)=C1Cl	REAL300017295568	0	32	-1.0	-51.57	311.59	5.28	-46.29
O=C([O-])C(NS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F)C1CC1	REAL300017295569	0	33	-1.0	-40.69	309.60	3.41	-37.28
O=C([O-])C(NS(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1)C1CC1	REAL300017295570	0	36	-1.0	-56.57	324.34	4.46	-52.11
O=C([O-])C([N-]S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1)C1CC1	REAL300017295570	1	35	-2.0	-129.31	330.29	4.43	-124.88
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C(C(F)F)=C1	REAL300017295571	0	36	-1.0	-57.70	310.74	3.55	-54.15
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1	REAL300017295572	0	35	-1.0	-53.11	327.93	1.75	-51.36
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C2=NC=CC=C12	REAL300017295573	0	37	-1.0	-54.14	320.43	4.85	-49.29
O=C([O-])C(NC(=O)N1CC(OCC2=CC=CC=C2)C1)C1CC1	REAL300017295574	0	41	-1.0	-59.36	345.89	7.09	-52.27
CC(C)(C)OC(=O)NC1CN(C(=O)NC(C(=O)[O-])C2CC2)C1	REAL300017295575	0	44	-1.0	-57.31	360.23	3.84	-53.47
O=C([O-])C(NS(=O)(=O)N1CC=C(Br)CC1)C1CC1	REAL300017295576	0	32	-1.0	-39.40	296.35	3.42	-35.98
CCC1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C(C(=O)[O-])O1	REAL300017295577	0	34	-2.0	-109.95	315.84	4.10	-105.85
CC1=CC=C(OC(C)C)C(S(=O)(=O)NC(C(=O)[O-])C2CC2)=C1	REAL300017295578	0	42	-1.0	-46.58	347.33	5.62	-40.96
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2)C=C(Cl)S1	REAL300017295579	0	29	-1.0	-54.19	288.78	4.09	-50.10
O=C([O-])C(NS(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21)C1CC1	REAL300017295580	0	36	-1.0	-53.91	333.27	4.54	-49.37
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C)N=C2)CC1	REAL300017295581	0	44	-1.0	-56.17	339.70	4.68	-51.49
CCN1C=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017295582	0	50	-2.0	-102.63	392.11	7.76	-94.87
CC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295583	0	47	-1.0	-53.98	356.37	7.64	-46.34
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=CC(Cl)=C2)CC1	REAL300017295584	0	44	-1.0	-47.02	358.57	7.53	-39.49
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300017295585	0	46	-2.0	-111.67	363.90	7.50	-104.17
CC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017295586	0	49	-2.0	-103.71	380.03	8.09	-95.62
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300017295587	0	46	-2.0	-97.99	364.15	7.49	-90.50
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1C	REAL300017295588	0	52	-2.0	-108.69	385.44	8.37	-100.32
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(CC(=O)[O-])S2)CC1	REAL300017295589	0	46	-2.0	-100.63	378.43	7.45	-93.18
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295590	0	49	-2.0	-107.46	368.30	7.86	-99.60
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300017295591	0	43	-2.0	-108.81	357.09	6.53	-102.28
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295592	0	52	-2.0	-132.82	390.10	9.12	-123.70
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C)C(C(=O)[O-])=C2)CC1	REAL300017295593	0	47	-2.0	-101.80	370.74	6.90	-94.90
CC1=C(C(=O)[O-])SC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295594	0	46	-2.0	-96.35	372.54	7.21	-89.14
CC1=C(C(=O)[O-])C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C(C)O1	REAL300017295595	0	49	-2.0	-110.97	376.85	7.86	-103.11
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295596	0	49	-2.0	-115.72	362.89	7.70	-108.02
CCC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017295597	0	52	-2.0	-112.78	397.97	8.69	-104.09
CC1=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=CC=C1C(=O)[O-]	REAL300017295598	0	49	-2.0	-96.14	378.40	8.01	-88.13
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC=C2C#N)CC1	REAL300017295599	0	48	-1.0	-62.06	377.07	7.92	-54.14
CC1=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=CC([N+](=O)[O-])=C1C	REAL300017295600	0	52	-1.0	-51.99	396.57	8.67	-43.32
CC1=CC([N+](=O)[O-])=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1C	REAL300017295601	0	52	-1.0	-48.38	385.33	8.50	-39.88
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3OCCOC3=C2)CC1	REAL300017295602	0	50	-1.0	-52.08	379.91	6.10	-45.98
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL300017295603	0	48	-1.0	-54.33	367.55	8.17	-46.16
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C)C(=O)N(C)C2=O)CC1	REAL300017295604	0	50	-1.0	-60.45	380.98	5.73	-54.72
CC1=NN(C)C(C)=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295605	0	50	-1.0	-52.69	370.15	5.94	-46.75
CC1=NNC(C)=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295606	0	47	-1.0	-53.83	349.49	4.76	-49.07
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3NC(=O)OC3=C2)CC1	REAL300017295607	0	47	-1.0	-57.59	366.71	4.47	-53.12
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC=C2)CC1	REAL300017295608	0	47	-1.0	-60.34	359.47	7.64	-52.70
COC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295609	0	48	-1.0	-53.96	365.12	6.28	-47.68
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])CC1	REAL300017295610	0	46	-1.0	-51.52	348.37	8.51	-43.01
CCOC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295611	0	51	-1.0	-53.82	386.32	7.19	-46.63
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(F)C=C2F)CC1	REAL300017295612	0	44	-1.0	-48.62	342.73	6.92	-41.70
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL300017295613	0	44	-1.0	-52.29	342.04	7.05	-45.24
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(F)=C2)CC1	REAL300017295614	0	44	-1.0	-48.94	341.80	7.01	-41.93
CC1=CC(C)=C(C)C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1C	REAL300017295615	0	56	-1.0	-48.74	388.25	9.32	-39.42
CC1=CC(C)=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C(C)=C1	REAL300017295616	0	53	-1.0	-52.64	378.79	9.02	-43.62
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295617	0	59	-1.0	-47.99	416.14	9.61	-38.38
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Cl)C(Cl)=C2)CC1	REAL300017295618	0	44	-1.0	-47.76	367.34	7.92	-39.84
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(F)C(F)=C2)CC1	REAL300017295619	0	44	-1.0	-48.81	348.13	7.06	-41.75
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=CC=C2Cl)CC1	REAL300017295620	0	44	-1.0	-47.08	355.69	7.62	-39.46
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300017295621	0	47	-1.0	-48.90	374.50	7.96	-40.94
CC1=CC=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295622	0	47	-1.0	-48.93	356.84	7.61	-41.32
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC=C2C(F)(F)F)CC1	REAL300017295623	0	47	-1.0	-47.15	356.68	8.18	-38.97
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC=C2F)CC1	REAL300017295624	0	44	-1.0	-50.71	336.26	6.84	-43.87
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(Cl)=C2)CC1	REAL300017295625	0	44	-1.0	-48.33	352.12	7.46	-40.87
CC(=O)C1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295626	0	49	-1.0	-58.61	378.45	7.41	-51.20
CC1=CC=C(C)C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295627	0	50	-1.0	-48.24	361.31	7.95	-40.29
CC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1C	REAL300017295628	0	50	-1.0	-54.13	373.39	8.17	-45.96
C=CCCCS(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295629	0	47	-1.0	-59.55	355.37	6.75	-52.80
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C#N)C(F)=C2)CC1	REAL300017295630	0	45	-1.0	-50.00	362.13	7.38	-42.62
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2CCOCC2)CC1	REAL300017295631	0	54	-1.0	-59.03	392.82	6.27	-52.76
CC1=CC(C)=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)S1	REAL300017295632	0	47	-1.0	-53.86	366.43	7.49	-46.37
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3C(=O)CCCC3=C2)CC1	REAL300017295633	0	53	-1.0	-53.15	400.23	8.55	-44.60
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=C(C(F)F)C=C2)CC1	REAL300017295634	0	50	-1.0	-61.14	392.89	8.61	-52.53
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C)N=C2C(F)(F)F)CC1	REAL300017295635	0	47	-1.0	-56.23	363.26	5.39	-50.84
CC1=CC=CC(C)=C1CS(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295636	0	53	-1.0	-57.66	389.53	8.93	-48.73
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(F)C=CS2)CC1	REAL300017295637	0	41	-1.0	-49.05	332.06	6.06	-42.99
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2CCOC2)CC1	REAL300017295638	0	51	-1.0	-58.78	376.09	5.53	-53.25
COC(CS(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1)C1=CC=CC=C1	REAL300017295639	0	54	-1.0	-62.71	398.60	8.17	-54.54
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2CCCCC2(F)F)CC1	REAL300017295640	0	53	-1.0	-55.19	387.21	8.16	-47.03
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCOCC2=CC=CC=C2)CC1	REAL300017295641	0	54	-1.0	-58.62	414.99	7.71	-50.91
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL300017295642	0	47	-1.0	-60.32	360.42	6.93	-53.39
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C3CC3)C=C2)CC1	REAL300017295643	0	51	-1.0	-53.50	384.37	9.07	-44.43
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OC3CC3)C=C2)CC1	REAL300017295644	0	52	-1.0	-54.39	396.59	7.99	-46.40
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(F)C(Cl)=C2)CC1	REAL300017295645	0	44	-1.0	-48.07	358.02	7.51	-40.56
CC(=O)C1=CC=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295646	0	49	-1.0	-55.02	376.66	7.34	-47.68
CC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C(C)=C1	REAL300017295647	0	50	-1.0	-54.36	366.47	8.16	-46.20
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(Cl)=C2Cl)CC1	REAL300017295648	0	44	-1.0	-53.38	357.16	7.69	-45.69
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(C)(C)C)C=C2)CC1	REAL300017295649	0	56	-1.0	-53.30	411.17	9.29	-44.01
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(C)C)C=C2)CC1	REAL300017295650	0	53	-1.0	-54.90	395.93	8.85	-46.05
CCC(C)C1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295651	0	56	-1.0	-53.29	413.83	9.56	-43.73
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)C=CC=C2Cl)CC1	REAL300017295652	0	44	-1.0	-54.71	356.00	8.20	-46.51
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Cl)S2)CC1	REAL300017295653	0	41	-1.0	-46.91	344.42	6.57	-40.34
CCCC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295654	0	53	-1.0	-53.55	399.36	9.19	-44.36
COC1=CC=CC=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295655	0	48	-1.0	-56.56	359.53	6.77	-49.79
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(F)C(F)=C2F)CC1	REAL300017295656	0	44	-1.0	-51.57	348.78	6.96	-44.61
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=CC(Cl)=C2)CC1	REAL300017295657	0	44	-1.0	-50.79	368.52	8.01	-42.78
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC=C2Cl)CC1	REAL300017295658	0	44	-1.0	-49.58	339.07	7.13	-42.45
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(F)C=CC=C2F)CC1	REAL300017295659	0	44	-1.0	-57.50	343.66	7.24	-50.26
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Cl)N=C2)CC1	REAL300017295660	0	43	-1.0	-53.46	344.75	5.45	-48.01
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(C#N)=C2)CC1	REAL300017295661	0	45	-1.0	-50.38	356.27	7.33	-43.05
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C#N)C=C2)CC1	REAL300017295662	0	45	-1.0	-54.82	355.97	7.36	-47.46
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Cl)C=C2F)CC1	REAL300017295663	0	44	-1.0	-48.47	353.08	7.37	-41.10
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC=C2C#N)CC1	REAL300017295664	0	45	-1.0	-53.07	341.07	6.79	-46.28
CC1=C(C)C(C)=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C(C)=C1C	REAL300017295665	0	59	-1.0	-49.57	400.85	9.75	-39.82
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3OCCCOC3=C2)CC1	REAL300017295666	0	53	-1.0	-54.66	398.00	6.92	-47.74
CC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1[N+](=O)[O-]	REAL300017295667	0	49	-1.0	-56.36	379.65	8.19	-48.17
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300017295668	0	47	-1.0	-52.36	373.88	7.97	-44.39
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3CCCCC3=C2)CC1	REAL300017295669	0	54	-1.0	-49.45	398.15	9.43	-40.02
COC1=CC=C(OC)C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295670	0	52	-1.0	-51.17	387.45	6.11	-45.06
COC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1OC	REAL300017295671	0	52	-1.0	-55.27	393.69	6.16	-49.11
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3CCCC3=C2)CC1	REAL300017295672	0	51	-1.0	-53.95	380.66	8.88	-45.07
CC1=NOC(C)=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295673	0	46	-1.0	-51.71	347.39	5.90	-45.81
COC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C(OC)=C1	REAL300017295674	0	52	-1.0	-51.21	387.43	6.12	-45.09
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC=CC=C3CC2)CC1	REAL300017295675	0	52	-1.0	-55.79	390.23	9.33	-46.46
CCC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295676	0	50	-1.0	-53.77	377.86	8.41	-45.36
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=CC=C2F)CC1	REAL300017295677	0	44	-1.0	-48.05	342.78	6.92	-41.13
COC1=CC=C(C)C=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295678	0	51	-1.0	-50.26	379.42	7.48	-42.78
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3NC(=O)CCC3=C2)CC1	REAL300017295679	0	52	-1.0	-56.88	394.97	6.14	-50.74
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3NC(=O)NC3=C2)CC1	REAL300017295680	0	48	-1.0	-52.39	371.17	3.76	-48.63
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3NC(=O)CC3=C2)CC1	REAL300017295681	0	49	-1.0	-56.53	377.08	5.45	-51.08
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Cl)C=C2)CC1	REAL300017295682	0	44	-1.0	-53.77	352.43	7.44	-46.33
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2)CC1	REAL300017295683	0	46	-1.0	-54.89	363.92	7.59	-47.30
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC=CC=C3C=C2)CC1	REAL300017295684	0	50	-1.0	-56.22	381.65	9.21	-47.01
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC=C2)CC1	REAL300017295685	0	44	-1.0	-54.25	335.15	6.97	-47.28
CC(=O)NC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295686	0	51	-1.0	-60.43	391.11	5.86	-54.57
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2)CC1	REAL300017295687	0	46	-1.0	-51.83	363.66	7.61	-44.22
CC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295688	0	49	-1.0	-48.63	368.15	7.96	-40.67
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CS2)CC1	REAL300017295689	0	41	-1.0	-53.70	327.08	5.97	-47.73
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC(F)=CC=C3O2)CC1	REAL300017295690	0	47	-1.0	-51.10	371.61	7.41	-43.69
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C3OC=CC3=CC=C2)CC1	REAL300017295691	0	47	-1.0	-56.99	362.78	7.28	-49.71
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2CCCC2)CC1	REAL300017295692	0	53	-1.0	-57.34	385.24	8.09	-49.25
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2CCCCC2)CC1	REAL300017295693	0	56	-1.0	-57.04	401.69	8.67	-48.37
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CNN=C2Cl)CC1	REAL300017295694	0	41	-1.0	-52.94	326.67	3.49	-49.45
CC1=CC2=CC=C(S(=O)(=O)N3CCC(CC(C)C)(C(=O)[O-])CC3)C=C2C=C1	REAL300017295695	0	53	-1.0	-55.97	403.00	9.85	-46.12
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)C=CS2)CC1	REAL300017295696	0	41	-1.0	-47.69	339.49	6.55	-41.14
CC1=CSC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295697	0	44	-1.0	-48.10	349.02	6.61	-41.49
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=C(F)C=CC=C2Cl)CC1	REAL300017295698	0	47	-1.0	-59.08	375.54	8.02	-51.06
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(F)C3=CC=CC=C3C=C2)CC1	REAL300017295699	0	50	-1.0	-52.93	381.06	9.10	-43.83
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3CCOC3=C2)CC1	REAL300017295700	0	49	-1.0	-56.77	368.70	6.65	-50.12
CC1=CC([N+](=O)[O-])=C(C)C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295701	0	52	-1.0	-52.16	384.10	8.45	-43.71
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3OCCC(=O)C3=C2)CC1	REAL300017295702	0	51	-1.0	-58.33	391.63	6.74	-51.59
COC1=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=CC=C1Cl	REAL300017295703	0	48	-1.0	-52.65	380.67	6.82	-45.83
CC1=CC=CC(Cl)=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295704	0	47	-1.0	-54.18	355.65	8.22	-45.96
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)CC1	REAL300017295705	0	51	-1.0	-56.95	385.67	9.10	-47.85
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCOCC2CCCC2)CC1	REAL300017295706	0	57	-1.0	-55.43	420.38	7.44	-47.99
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=C2OCC3)CC1	REAL300017295707	0	49	-1.0	-50.97	367.85	6.82	-44.15
CC1=CC(F)=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C(F)=C1	REAL300017295708	0	47	-1.0	-56.30	364.90	7.91	-48.39
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCOCC2CC2)CC1	REAL300017295709	0	51	-1.0	-55.91	386.02	6.27	-49.64
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=C(C#N)C=C2)CC1	REAL300017295710	0	48	-1.0	-61.41	379.76	8.09	-53.32
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(=O)N(C)C)C=C2)CC1	REAL300017295711	0	54	-1.0	-58.58	406.08	6.83	-51.75
COC1=CC=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295712	0	48	-1.0	-50.72	364.93	6.24	-44.48
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC(Cl)=C2)CC1	REAL300017295713	0	47	-1.0	-59.02	375.46	8.20	-50.82
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=CC=C2F)CC1	REAL300017295714	0	44	-1.0	-47.85	353.08	7.37	-40.48
COC1=CC=C(F)C=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295715	0	48	-1.0	-48.84	364.39	6.88	-41.96
CCC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1[N+](=O)[O-]	REAL300017295716	0	52	-1.0	-52.35	397.82	8.77	-43.58
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=CN=CC=C32)CC1	REAL300017295717	0	49	-1.0	-49.65	365.40	7.52	-42.13
CC(=O)NC1=NC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)S1	REAL300017295718	0	47	-1.0	-60.52	380.12	4.45	-56.07
CC(=O)[N-]C1=NC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)S1	REAL300017295718	1	46	-2.0	-103.57	377.07	3.31	-100.26
COC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=N1	REAL300017295719	0	47	-1.0	-53.98	360.07	3.50	-50.48
CC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)O1	REAL300017295720	0	44	-1.0	-50.64	339.99	5.76	-44.88
C=C(C)CS(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295721	0	44	-1.0	-57.15	333.82	5.90	-51.25
CC1=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C(C(=O)[O-])S1	REAL300017295722	0	46	-2.0	-107.15	361.46	6.99	-100.16
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3NC(=O)C(C)C3=C2)CC1	REAL300017295723	0	52	-1.0	-55.84	398.01	6.04	-49.80
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3OCC(=O)NC3=C2)CC1	REAL300017295724	0	50	-1.0	-50.93	386.16	4.18	-46.75
CC(C)CCC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295725	0	59	-1.0	-53.54	438.43	10.48	-43.06
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3OCCC3=C2)CC1	REAL300017295726	0	49	-1.0	-55.37	368.81	6.67	-48.70
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3C(=C2)CC(=O)N3C)CC1	REAL300017295727	0	52	-1.0	-56.66	398.27	7.43	-49.23
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3OC(=O)C=CC3=C2)CC1	REAL300017295728	0	49	-1.0	-57.69	383.46	8.48	-49.21
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3C(=C2)OC(=O)N3C)CC1	REAL300017295729	0	50	-1.0	-58.74	389.28	6.92	-51.82
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=CC(F)=C2)CC1	REAL300017295730	0	44	-1.0	-51.17	347.88	7.12	-44.05
CC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)S1	REAL300017295731	0	44	-1.0	-48.53	349.25	6.75	-41.78
CCCCS(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295732	0	46	-1.0	-57.25	342.48	6.24	-51.01
CC(=O)NC1=CC=C(C)C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295733	0	54	-1.0	-55.95	395.69	6.16	-49.79
COC(=O)C1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295734	0	50	-1.0	-54.61	390.40	7.65	-46.96
CNC(=O)C1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295735	0	51	-1.0	-58.05	391.41	5.24	-52.81
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(N)=O)C=C2)CC1	REAL300017295736	0	48	-1.0	-58.16	369.48	3.75	-54.41
CCN(CC)S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295737	0	48	-1.0	-55.42	352.88	5.76	-49.66
COC(=O)C1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)S1	REAL300017295738	0	47	-1.0	-49.68	383.32	6.70	-42.98
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCCCCC2)CC1	REAL300017295739	0	52	-1.0	-45.47	363.85	6.82	-38.65
CCOC(=O)C1=CNN=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295740	0	50	-1.0	-55.41	385.13	5.39	-50.02
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CN=C2Cl)CC1	REAL300017295741	0	43	-1.0	-54.41	337.13	5.37	-49.04
CC1=CC2=CC=CC(S(=O)(=O)N3CCC(CC(C)C)(C(=O)[O-])CC3)=C2N=C1	REAL300017295742	0	52	-1.0	-54.71	390.79	8.68	-46.03
COC1=CC(Cl)=CC=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295743	0	48	-1.0	-48.44	374.71	7.33	-41.11
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=C([N+](=O)[O-])C=C2)CC1	REAL300017295744	0	49	-1.0	-62.21	387.13	8.36	-53.85
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCOCC2)CC1	REAL300017295745	0	47	-1.0	-55.51	345.84	3.71	-51.80
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=C(F)C=C2)CC1	REAL300017295746	0	47	-1.0	-59.11	365.14	7.75	-51.36
CC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C(Cl)=C1	REAL300017295747	0	47	-1.0	-53.76	363.44	7.90	-45.86
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCCCC2)CC1	REAL300017295748	0	49	-1.0	-46.10	344.79	5.74	-40.36
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCCC2)CC1	REAL300017295749	0	46	-1.0	-46.27	335.85	5.09	-41.18
CC1=CC(F)=CC=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295750	0	47	-1.0	-52.40	350.05	7.53	-44.87
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCC3=CC=CC=C3C2)CC1	REAL300017295751	0	53	-1.0	-49.65	393.16	8.23	-41.42
CC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C2=CC=CN=C12	REAL300017295752	0	52	-1.0	-54.91	385.14	7.89	-47.02
CC1=CC([N+](=O)[O-])=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1C	REAL300017295753	0	52	-1.0	-67.20	393.78	10.01	-57.19
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCC(C)CC2)CC1	REAL300017295754	0	52	-1.0	-46.09	375.34	6.76	-39.33
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(F)C=C2Cl)CC1	REAL300017295755	0	44	-1.0	-51.38	348.42	7.30	-44.08
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=CC=C2C#N)CC1	REAL300017295756	0	45	-1.0	-49.60	357.95	7.31	-42.29
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)N2CC(C)CC(C)C2)CC1	REAL300017295757	0	55	-1.0	-47.76	392.20	7.47	-40.29
CCOC(=O)C1=CC=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295758	0	53	-1.0	-52.77	412.09	8.52	-44.25
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCCS(C)(=O)=O)CC1	REAL300017295759	0	49	-1.0	-72.07	384.62	3.01	-69.06
COC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C(C)=C1C	REAL300017295760	0	54	-1.0	-49.62	385.26	7.21	-42.41
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC=CN=C3C=C2)CC1	REAL300017295761	0	49	-1.0	-57.37	376.68	7.31	-50.06
COC1=CC(F)=CC(F)=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295762	0	48	-1.0	-49.18	373.03	7.40	-41.78
CC1=CC(C#N)=CC=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295763	0	48	-1.0	-48.10	360.53	7.65	-40.45
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C#N)C=C2F)CC1	REAL300017295764	0	45	-1.0	-49.89	357.05	7.25	-42.64
COC(=O)C1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1C	REAL300017295765	0	53	-1.0	-50.31	406.15	8.14	-42.17
COC(=O)CCN(C)S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295766	0	51	-1.0	-57.55	386.63	5.72	-51.83
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)N(C)C2CCOCC2)CC1	REAL300017295767	0	53	-1.0	-53.77	382.63	5.05	-48.72
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)N2CC3CCC2C3)CC1	REAL300017295768	0	50	-1.0	-56.55	363.18	6.45	-50.10
CCN1N=C(C)C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1C	REAL300017295769	0	53	-1.0	-54.86	391.43	6.81	-48.05
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C(C)C)N=C2)CC1	REAL300017295770	0	50	-1.0	-52.04	380.20	6.04	-46.00
CC(C)CN1C=NC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295771	0	53	-1.0	-53.68	399.97	7.92	-45.76
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C(C)C)C=N2)CC1	REAL300017295772	0	50	-1.0	-54.39	380.87	7.34	-47.05
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CNC(C(C)C)=N2)CC1	REAL300017295773	0	50	-1.0	-53.37	375.75	5.21	-48.16
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC=C2C(C)(C)C)CC1	REAL300017295774	0	56	-1.0	-47.98	384.38	9.63	-38.35
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2(C)CC2)CC1	REAL300017295775	0	44	-1.0	-56.54	324.68	6.35	-50.19
CC1=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C(N)=NO1	REAL300017295776	0	45	-1.0	-51.88	341.59	4.36	-47.52
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCCOCC2=CC=CC=C2)CC1	REAL300017295777	0	57	-1.0	-62.77	436.49	8.49	-54.28
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CNC3=CC=CC(F)=C32)CC1	REAL300017295778	0	48	-1.0	-60.48	365.52	6.72	-53.76
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C3N=CSC3=CC=C2)CC1	REAL300017295779	0	46	-1.0	-53.14	362.84	6.66	-46.48
CC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=N1	REAL300017295780	0	46	-1.0	-54.92	349.49	5.64	-49.28
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)C=CC(F)=C2F)CC1	REAL300017295781	0	44	-1.0	-55.00	356.12	7.79	-47.21
CC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C(Cl)=N1	REAL300017295782	0	46	-1.0	-54.19	357.46	5.91	-48.28
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=C(F)C=C2C#N)CC1	REAL300017295783	0	48	-1.0	-60.95	383.64	7.98	-52.97
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=C(Cl)C(F)=C2)CC1	REAL300017295784	0	43	-1.0	-48.48	353.13	5.63	-42.85
COC1=NC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1Cl	REAL300017295785	0	47	-1.0	-49.51	378.68	4.17	-45.34
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC(C)(C)C)CC1	REAL300017295786	0	49	-1.0	-56.99	350.21	6.88	-50.11
CC1=CC(C)=CC(CS(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295787	0	53	-1.0	-60.42	402.29	8.98	-51.44
COCC1=CC=C(OC)C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295788	0	55	-1.0	-50.78	413.05	6.53	-44.25
CNC(=O)C1=CC=C(CS(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295789	0	54	-1.0	-65.12	415.38	5.97	-59.15
CC1=CC(F)=CC=C1CS(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295790	0	50	-1.0	-58.49	380.91	8.33	-50.16
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2CCOC(C)C2)CC1	REAL300017295791	0	51	-1.0	-59.04	361.05	5.19	-53.85
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC(C)COC2CCCC2)CC1	REAL300017295792	0	60	-1.0	-58.49	436.20	8.36	-50.13
CCOCC(C)CS(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295793	0	53	-1.0	-58.57	391.51	6.28	-52.29
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)N(C)C(C)CC#N)CC1	REAL300017295794	0	49	-1.0	-67.65	371.47	6.06	-61.59
COCCN(CCC#N)S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295795	0	53	-1.0	-56.29	400.27	5.50	-50.79
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(F)C(F)=CC(F)=C2F)CC1	REAL300017295796	0	44	-1.0	-47.08	356.46	7.34	-39.74
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC=CC=C3N=C2)CC1	REAL300017295797	0	49	-1.0	-53.71	376.57	7.31	-46.40
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC(F)=C2F)CC1	REAL300017295798	0	47	-1.0	-61.67	370.52	7.79	-53.88
CCN(CC(C)C#N)S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295799	0	52	-1.0	-56.12	381.51	6.94	-49.18
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)N(C)CC(C)C#N)CC1	REAL300017295800	0	49	-1.0	-57.54	368.75	5.90	-51.64
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=CS2)CC1	REAL300017295801	0	47	-1.0	-56.96	370.45	7.56	-49.40
CC1=CC=C(CS(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1C	REAL300017295802	0	53	-1.0	-49.18	397.65	8.89	-40.29
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=C3OCCC3=C2)CC1	REAL300017295803	0	55	-1.0	-59.39	416.30	8.31	-51.08
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2(CC#N)CC2)CC1	REAL300017295804	0	48	-1.0	-52.52	368.80	7.19	-45.33
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=NN2C)CC1	REAL300017295805	0	43	-1.0	-53.72	330.99	3.33	-50.39
CC1=CC=C(CS(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C(F)=C1	REAL300017295806	0	50	-1.0	-59.57	385.46	8.40	-51.17
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C(C)C(=O)N(C)C)CC1	REAL300017295807	0	50	-1.0	-67.00	368.30	5.22	-61.78
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2CC3=CC=CC=C3C2)CC1	REAL300017295808	0	57	-1.0	-61.12	424.46	10.22	-50.90
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=NOC(C(C)(C)C)=C2)CC1	REAL300017295809	0	55	-1.0	-61.41	414.77	7.56	-53.85
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2CCC2)CC1	REAL300017295810	0	50	-1.0	-46.96	369.06	7.52	-39.44
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCCC(C)(C)C)CC1	REAL300017295811	0	55	-1.0	-57.43	397.22	7.92	-49.51
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2CCCS(=O)(=O)C2)CC1	REAL300017295812	0	53	-1.0	-71.70	392.86	3.97	-67.73
CC1=C(CCS(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)SC=N1	REAL300017295813	0	49	-1.0	-49.89	384.90	6.20	-43.69
COCC1(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)CC1	REAL300017295814	0	48	-1.0	-58.22	342.02	6.22	-52.00
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=CC=CC=C32)CC1	REAL300017295815	0	50	-1.0	-55.88	369.98	8.96	-46.92
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC=C2[N+](=O)[O-])CC1	REAL300017295816	0	49	-1.0	-65.53	376.65	8.70	-56.83
CC1=CC=C(F)C=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295817	0	47	-1.0	-47.10	346.32	7.35	-39.75
CCC(C)(C)C1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295818	0	59	-1.0	-54.68	426.14	9.71	-44.97
CC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1Cl	REAL300017295819	0	47	-1.0	-53.36	370.44	8.07	-45.29
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OC(C)C)C=C2)CC1	REAL300017295820	0	54	-1.0	-53.74	404.58	7.86	-45.88
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=C(F)C(F)=C2)CC1	REAL300017295821	0	44	-1.0	-47.68	354.38	7.12	-40.56
CC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C(F)=C1	REAL300017295822	0	47	-1.0	-50.61	357.81	7.52	-43.09
CC1=CC=CC=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295823	0	47	-1.0	-48.13	339.93	7.29	-40.84
CC1=NC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=CN1C	REAL300017295824	0	47	-1.0	-55.81	358.96	5.85	-49.96
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=C(F)C=C2F)CC1	REAL300017295825	0	44	-1.0	-46.45	349.01	6.98	-39.47
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=NON=C32)CC1	REAL300017295826	0	45	-1.0	-55.56	350.50	5.73	-49.83
CC1=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=CC=C1F	REAL300017295827	0	47	-1.0	-48.12	362.10	7.64	-40.48
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=CC=CN=C32)CC1	REAL300017295828	0	49	-1.0	-54.80	369.37	8.03	-46.77
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(Cl)=C2F)CC1	REAL300017295829	0	44	-1.0	-51.50	352.55	7.35	-44.15
CC1=CC=C(F)C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295830	0	47	-1.0	-50.35	357.81	7.52	-42.83
COC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1F	REAL300017295831	0	48	-1.0	-54.83	370.87	6.34	-48.49
CC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1F	REAL300017295832	0	47	-1.0	-53.70	361.70	7.68	-46.02
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(F)C=C(F)C=C2F)CC1	REAL300017295833	0	44	-1.0	-46.90	350.34	7.29	-39.61
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C)C=N2)CC1	REAL300017295834	0	44	-1.0	-55.19	339.45	6.05	-49.14
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CN=C2)CC1	REAL300017295835	0	43	-1.0	-55.24	327.88	5.03	-50.21
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCCC#N)CC1	REAL300017295836	0	44	-1.0	-67.09	341.17	5.95	-61.14
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCCCC2C)CC1	REAL300017295837	0	52	-1.0	-45.36	357.30	6.44	-38.92
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)N(C)C(C)C)CC1	REAL300017295838	0	48	-1.0	-55.42	351.18	5.50	-49.92
CCCN(CCC)S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295839	0	54	-1.0	-55.20	395.88	7.28	-47.92
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)N(C)CCC#N)CC1	REAL300017295840	0	46	-1.0	-61.25	352.10	5.36	-55.89
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC(C#N)=C2)CC1	REAL300017295841	0	48	-1.0	-62.28	379.76	8.08	-54.20
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=CC=C2)CC1	REAL300017295842	0	50	-1.0	-58.91	380.96	8.43	-50.48
CC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1C(N)=O	REAL300017295843	0	51	-1.0	-55.41	385.79	4.41	-51.00
COC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1C(N)=O	REAL300017295844	0	52	-1.0	-55.58	397.20	4.34	-51.24
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295845	0	49	-1.0	-48.54	368.12	7.96	-40.58
CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295846	0	49	-1.0	-53.00	362.63	7.78	-45.22
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)N(C)C=N2)CC1	REAL300017295847	0	44	-1.0	-52.65	348.41	6.31	-46.34
CCCCN(C)S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295848	0	51	-1.0	-53.19	374.17	6.49	-46.70
CCC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295849	0	52	-1.0	-59.34	389.99	9.22	-50.12
CC(C)CC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295850	0	56	-1.0	-53.57	416.36	9.65	-43.92
COCCC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295851	0	54	-1.0	-54.26	411.72	7.48	-46.78
COCCN(CCOC)S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295852	0	56	-1.0	-53.00	413.50	4.26	-48.74
CC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295853	0	47	-1.0	-46.66	356.66	7.81	-38.85
COC(=O)C1=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=CN1	REAL300017295854	0	48	-1.0	-54.33	378.80	5.30	-49.03
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(F)C=C2C#N)CC1	REAL300017295855	0	45	-1.0	-50.44	347.62	6.86	-43.58
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Cl)C=C2C#N)CC1	REAL300017295856	0	45	-1.0	-50.26	357.94	7.31	-42.95
CC1=C(F)C=CC=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295857	0	47	-1.0	-49.29	345.21	7.29	-42.00
COC(=O)CN1C=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=N1	REAL300017295858	0	50	-1.0	-57.39	394.79	5.72	-51.67
CCC1=NC2=CC(S(=O)(=O)N3CCC(CC(C)C)(C(=O)[O-])CC3)=CC=C2O1	REAL300017295859	0	52	-1.0	-55.84	400.29	5.37	-50.47
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295860	0	59	-1.0	-54.39	431.27	8.36	-46.03
CC1=CC=C(CS(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1F	REAL300017295861	0	50	-1.0	-49.01	385.91	8.39	-40.62
COCCC(C)S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295862	0	50	-1.0	-57.97	366.34	5.26	-52.71
CCC(C)CS(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295863	0	49	-1.0	-58.74	355.02	6.81	-51.93
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(CC#N)C=C2)CC1	REAL300017295864	0	48	-1.0	-61.22	377.88	8.16	-53.06
CC1=NC2=C(S(=O)(=O)N3CCC(CC(C)C)(C(=O)[O-])CC3)C=CC=C2C=C1	REAL300017295865	0	52	-1.0	-55.09	390.65	8.61	-46.48
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])CC1	REAL300017295866	0	52	-1.0	-62.51	398.70	8.84	-53.67
CCN(CC1CC1)S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295867	0	52	-1.0	-55.00	384.04	7.31	-47.69
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C3CCOCC3)N=C2)CC1	REAL300017295868	0	55	-1.0	-55.29	412.28	5.51	-49.78
CCCN1C=NC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295869	0	50	-1.0	-53.93	382.75	7.71	-46.22
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(C#N)SC=C2)CC1	REAL300017295870	0	42	-1.0	-51.13	336.79	5.95	-45.18
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2CCC(F)CC2)CC1	REAL300017295871	0	53	-1.0	-57.99	382.45	8.12	-49.87
CC1=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=CC=C1Cl	REAL300017295872	0	47	-1.0	-47.82	370.85	8.04	-39.78
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3CCC(=O)C3=C2)CC1	REAL300017295873	0	50	-1.0	-61.59	380.99	7.80	-53.79
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC(F)=CC=C2Cl)CC1	REAL300017295874	0	47	-1.0	-57.41	378.52	8.21	-49.20
CC1=CC(C(N)=O)=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295875	0	51	-1.0	-61.42	390.98	4.42	-57.00
CCC1(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)CC1	REAL300017295876	0	47	-1.0	-58.10	339.93	6.91	-51.19
CCC1CCN(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)CC1	REAL300017295877	0	55	-1.0	-52.99	392.60	7.41	-45.58
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=C(F)C=C2)CC1	REAL300017295878	0	50	-1.0	-58.25	386.64	8.54	-49.71
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=CC=C2F)CC1	REAL300017295879	0	50	-1.0	-58.50	385.79	8.50	-50.00
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=CC=C2Cl)CC1	REAL300017295880	0	50	-1.0	-57.65	392.90	8.83	-48.82
COC1CCN(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)CC1	REAL300017295881	0	53	-1.0	-55.48	385.26	5.16	-50.32
CCC(C)OC1=CC=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295882	0	57	-1.0	-49.45	425.63	8.62	-40.83
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC(C)CC(F)(F)F)CC1	REAL300017295883	0	49	-1.0	-61.93	369.93	7.14	-54.79
COC1=CC(F)=CC=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295884	0	48	-1.0	-48.56	364.39	6.89	-41.67
COC(=O)C1=C(C)C=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)O1	REAL300017295885	0	50	-1.0	-51.86	392.83	6.32	-45.54
CCC1=NC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=CN1CC1CC1	REAL300017295886	0	57	-1.0	-53.43	426.10	8.56	-44.87
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=C(C3CC3)S2)CC1	REAL300017295887	0	47	-1.0	-49.73	375.14	6.45	-43.28
CC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C(C)=C1[N+](=O)[O-]	REAL300017295888	0	52	-1.0	-53.65	388.70	8.84	-44.81
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(C3CC3)C=NN2C)CC1	REAL300017295889	0	51	-1.0	-50.38	378.94	6.75	-43.63
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2(C(F)F)CCCC2)CC1	REAL300017295890	0	53	-1.0	-49.15	383.52	8.28	-40.87
CCOC1(CS(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)CCOCC1	REAL300017295891	0	58	-1.0	-47.56	413.05	5.70	-41.86
CCOC(CS(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1)C1CC1	REAL300017295892	0	54	-1.0	-58.03	400.25	7.47	-50.56
CC1=NC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)N1C	REAL300017295893	0	47	-1.0	-53.01	354.61	5.99	-47.02
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C(F)(F)F)=NN2C)CC1	REAL300017295894	0	47	-1.0	-50.26	375.77	5.60	-44.66
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C3CCOC3)N=C2)CC1	REAL300017295895	0	52	-1.0	-56.04	390.94	4.56	-51.48
COCCN1C=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=N1	REAL300017295896	0	51	-1.0	-52.04	395.14	4.56	-47.48
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295897	0	57	-1.0	-51.94	423.64	8.36	-43.58
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCC(C)(C)C)CC1	REAL300017295898	0	52	-1.0	-58.71	376.29	7.11	-51.60
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=C([N+](=O)[O-])C=C2)CC1	REAL300017295899	0	52	-1.0	-62.07	408.45	9.14	-52.93
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2CCOCC2)CC1	REAL300017295900	0	51	-1.0	-57.90	369.01	5.69	-52.21
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=C(F)C=C2F)CC1	REAL300017295901	0	47	-1.0	-58.92	370.64	7.79	-51.13
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCC(C)C2)CC1	REAL300017295902	0	49	-1.0	-46.89	360.13	5.88	-41.01
COCC1=CC=CC=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295903	0	51	-1.0	-49.35	372.28	6.53	-42.82
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(CC(F)(F)F)N=C2)CC1	REAL300017295904	0	47	-1.0	-56.79	379.39	6.02	-50.77
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3OC(C)(C)CC3=C2)CC1	REAL300017295905	0	55	-1.0	-54.07	412.59	8.23	-45.84
COC(=O)C(C)CS(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295906	0	49	-1.0	-57.59	370.50	6.19	-51.40
CCC1=CC=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295907	0	50	-1.0	-48.77	378.33	8.37	-40.40
CCC1=CC=C(CS(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295908	0	53	-1.0	-58.67	401.62	9.12	-49.55
CC(C)CN(C)S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295909	0	51	-1.0	-53.47	365.92	6.14	-47.33
CCN(C)S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295910	0	45	-1.0	-53.71	330.54	4.94	-48.77
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)N(C)C2CCCC2)CC1	REAL300017295911	0	52	-1.0	-55.01	373.84	6.80	-48.21
CCCN(C)S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295912	0	48	-1.0	-53.26	352.67	5.71	-47.55
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=C(F)C=CC=C2F)CC1	REAL300017295913	0	47	-1.0	-61.10	370.09	7.71	-53.39
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCOC(C)(C)C2)CC1	REAL300017295914	0	53	-1.0	-48.73	383.26	5.19	-43.54
COC1=C(C)C=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1C	REAL300017295915	0	54	-1.0	-53.57	406.45	7.77	-45.80
CC(C)COC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295916	0	57	-1.0	-53.43	427.92	8.69	-44.74
CCCOC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295917	0	54	-1.0	-53.54	408.00	7.99	-45.55
COC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1Cl	REAL300017295918	0	48	-1.0	-54.22	380.49	6.83	-47.39
COC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1C	REAL300017295919	0	51	-1.0	-49.97	384.95	6.98	-42.99
CC1=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=CC=C1OC(C)C	REAL300017295920	0	57	-1.0	-49.93	424.90	8.55	-41.38
COC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C(C)=C1	REAL300017295921	0	51	-1.0	-54.27	374.57	6.79	-47.48
COCCOC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295922	0	55	-1.0	-55.98	419.95	6.46	-49.52
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC=C2F)CC1	REAL300017295923	0	47	-1.0	-59.83	364.22	7.72	-52.11
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(C(=O)N(C)C)=C2)CC1	REAL300017295924	0	54	-1.0	-58.57	403.99	6.47	-52.10
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C#N)C(Cl)=C2)CC1	REAL300017295925	0	45	-1.0	-49.32	371.64	7.76	-41.56
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1C	REAL300017295926	0	52	-1.0	-67.17	375.30	9.47	-57.70
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Cl)C(C#N)=C2)CC1	REAL300017295927	0	45	-1.0	-54.51	371.19	7.76	-46.75
COC(=O)C1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)O1	REAL300017295928	0	47	-1.0	-51.72	374.98	5.74	-45.98
CC1=NC(C)=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)S1	REAL300017295929	0	46	-1.0	-46.76	359.67	5.28	-41.48
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2CCCC2)CC1	REAL300017295930	0	50	-1.0	-58.93	362.81	7.35	-51.58
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(F)C=CC=C2[N+](=O)[O-])CC1	REAL300017295931	0	46	-1.0	-61.98	357.33	8.28	-53.70
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2CCCCC2)CC1	REAL300017295932	0	53	-1.0	-57.16	378.35	8.11	-49.05
COC(=O)C1=CC=C(C)C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295933	0	53	-1.0	-50.59	394.57	7.94	-42.65
COC1=CC(C)=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1OC	REAL300017295934	0	55	-1.0	-50.45	398.48	6.47	-43.98
CC1=CC2=CC=CN=C2C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295935	0	52	-1.0	-54.50	390.74	8.69	-45.81
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)N=C3C=CC=CN32)CC1	REAL300017295936	0	47	-1.0	-56.57	374.67	7.87	-48.70
COC(=O)CCCS(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295937	0	49	-1.0	-66.73	376.52	6.22	-60.51
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C)C(C(N)=O)=C2)CC1	REAL300017295938	0	49	-1.0	-57.70	376.98	3.13	-54.57
CC1=CC(Cl)=CC=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295939	0	47	-1.0	-52.25	360.36	7.97	-44.28
CCOC(=O)C1CCCN1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295940	0	55	-1.0	-49.54	406.51	7.43	-42.11
CNC(=O)C1=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=CN1C	REAL300017295941	0	52	-1.0	-57.79	398.75	4.63	-53.16
COC1=CC(C)=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C(C)=C1	REAL300017295942	0	54	-1.0	-52.67	386.45	7.65	-45.02
COC(=O)C1=CC=C(CS(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1	REAL300017295943	0	53	-1.0	-62.17	413.72	8.36	-53.81
COC(=O)C1CCN(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)CC1	REAL300017295944	0	55	-1.0	-48.65	409.09	6.78	-41.87
COC(=O)C1=CC=CC(CS(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295945	0	53	-1.0	-63.81	413.54	8.35	-55.46
CCOC(=O)C1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)O1	REAL300017295946	0	50	-1.0	-51.66	396.84	6.67	-44.99
COC1=CC(C)=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1C	REAL300017295947	0	54	-1.0	-48.81	389.35	7.31	-41.50
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3COC(=O)C3=C2)CC1	REAL300017295948	0	48	-1.0	-61.69	373.42	7.35	-54.34
CCOC(=O)CCCS(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295949	0	52	-1.0	-66.50	398.38	7.14	-59.36
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295950	0	49	-1.0	-67.59	363.15	9.17	-58.42
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=C2COC3=O)CC1	REAL300017295951	0	48	-1.0	-55.62	368.04	7.12	-48.50
CC1=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C2=CC=CN=C2C=C1	REAL300017295952	0	52	-1.0	-52.58	378.49	8.01	-44.57
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=C(Cl)N=C2)CC1	REAL300017295953	0	46	-1.0	-61.29	370.62	6.33	-54.96
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2F)CC1	REAL300017295954	0	46	-1.0	-49.87	364.62	7.52	-42.35
CCN1C=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C([N+](=O)[O-])=N1	REAL300017295955	0	49	-1.0	-46.79	381.94	7.59	-39.20
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(F)=C2[N+](=O)[O-])CC1	REAL300017295956	0	46	-1.0	-48.34	361.48	8.34	-40.00
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=CC([N+](=O)[O-])=C2)CC1	REAL300017295957	0	46	-1.0	-52.34	369.68	7.72	-44.62
CCC(=O)C1=CC=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295958	0	52	-1.0	-54.83	398.52	8.21	-46.62
CC1=NNC=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295959	0	44	-1.0	-54.90	331.20	3.85	-51.05
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)N(C)C2CC2)CC1	REAL300017295960	0	46	-1.0	-46.71	340.58	5.57	-41.14
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=C3NC=CC=C23)CC1	REAL300017295961	0	47	-1.0	-67.44	362.72	6.15	-61.29
CCOC(=O)CCS(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295962	0	49	-1.0	-57.07	376.81	6.43	-50.64
CC1=CC=CC(CS(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295963	0	50	-1.0	-48.92	380.64	8.36	-40.56
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC(F)=C2)CC1	REAL300017295964	0	47	-1.0	-59.67	365.14	7.75	-51.92
CC1=CC=CC=C1CS(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295965	0	50	-1.0	-58.27	374.70	8.27	-50.00
CCOC1=CC=C(C)C=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295966	0	54	-1.0	-56.18	402.93	8.35	-47.83
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(N3C=NN=N3)=C2)CC1	REAL300017295967	0	49	-1.0	-64.87	383.42	7.15	-57.72
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C3=CC=CC=C3)N=C2)CC1	REAL300017295968	0	51	-1.0	-54.25	395.95	8.07	-46.18
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(F)=C2C#N)CC1	REAL300017295969	0	45	-1.0	-59.69	350.55	6.98	-52.71
COCCS(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295970	0	44	-1.0	-55.71	333.16	3.74	-51.97
COC(=O)C1=CSC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C1	REAL300017295971	0	47	-1.0	-51.34	383.46	6.62	-44.72
COC(=O)C1=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=CC=C1C	REAL300017295972	0	53	-1.0	-54.88	406.02	8.14	-46.74
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=C2CCCC3)CC1	REAL300017295973	0	54	-1.0	-54.54	383.58	9.37	-45.17
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=CC(F)=C2)CC1	REAL300017295974	0	43	-1.0	-48.63	336.80	5.22	-43.41
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3COCC3=C2)CC1	REAL300017295975	0	49	-1.0	-53.92	371.02	6.28	-47.64
COC(=O)CC1(CS(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)CC1	REAL300017295976	0	53	-1.0	-51.92	400.40	7.47	-44.45
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C(C)C(F)(F)F)CC1	REAL300017295977	0	43	-1.0	-57.69	332.07	5.73	-51.96
CC1=CC(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)=C(F)C=C1F	REAL300017295978	0	47	-1.0	-48.55	363.06	7.55	-41.00
CCS(=O)(=O)NCCS(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295979	0	51	-1.0	-66.76	399.57	1.68	-65.08
CC1=CC(F)=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1F	REAL300017295980	0	47	-1.0	-47.97	362.96	7.55	-40.42
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Br)O2)CC1	REAL300017295981	0	41	-1.0	-49.04	339.82	5.67	-43.37
CC1=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)OC2=CC=C(F)C=C12	REAL300017295982	0	50	-1.0	-49.96	388.72	7.88	-42.08
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC(F)=CC=C3S2)CC1	REAL300017295983	0	47	-1.0	-49.04	380.72	8.44	-40.60
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2CCCO2)CC1	REAL300017295984	0	51	-1.0	-57.89	377.45	5.79	-52.10
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(F)C=C(C#N)C=C2F)CC1	REAL300017295985	0	45	-1.0	-47.97	364.67	7.61	-40.36
CC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1N(C)C	REAL300017295986	0	55	-1.0	-53.56	409.77	7.62	-45.94
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=C(Cl)N2C)CC1	REAL300017295987	0	44	-1.0	-52.85	352.57	5.81	-47.04
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C)C(Cl)=N2)CC1	REAL300017295988	0	44	-1.0	-53.73	351.13	5.57	-48.16
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2C#N)CC1	REAL300017295989	0	47	-1.0	-61.79	365.93	7.21	-54.58
CCC1=NN(C)C(CC)=C1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295990	0	56	-1.0	-52.11	405.67	7.34	-44.77
CCC1=NOC2=NC=C(S(=O)(=O)N3CCC(CC(C)C)(C(=O)[O-])CC3)C=C12	REAL300017295991	0	51	-1.0	-54.65	396.63	4.65	-50.00
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=C3NC=CC(Cl)=C23)CC1	REAL300017295992	0	47	-1.0	-62.13	365.98	6.60	-55.53
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=C(Cl)C=C2Cl)CC1	REAL300017295993	0	43	-1.0	-46.49	349.95	5.70	-40.79
COC(=O)C1CCCCC1S(=O)(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300017295994	0	56	-1.0	-61.92	404.70	8.57	-53.35
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN3CCCCC3=N2)CC1	REAL300017295995	0	51	-1.0	-56.12	381.21	6.99	-49.13
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=C(Cl)C=C2C#N)CC1	REAL300017295996	0	48	-1.0	-60.55	394.15	8.44	-52.11
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2(C#N)CC2)CC1	REAL300017295997	0	45	-1.0	-51.91	347.90	6.35	-45.56
COC1=CC=C(S(=O)(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C(C)=C1F	REAL300017295998	0	51	-1.0	-51.81	374.63	6.63	-45.18
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2(C#N)CCCCC2)CC1	REAL300017295999	0	54	-1.0	-50.93	390.50	7.85	-43.08
CC(C)CC1(C(=O)[O-])CCN(S(=O)(=O)CC2(C)CCCCC2)CC1	REAL300017296000	0	56	-1.0	-46.34	385.27	8.45	-37.89
CC1=CC=C(CS(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1F	REAL300017307154	0	36	-1.0	-53.70	316.85	4.88	-48.82
N#CCC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307155	0	34	-1.0	-55.62	308.56	4.60	-51.02
COC(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC(F)=C1F	REAL300017307156	0	36	-1.0	-50.18	331.20	4.21	-45.97
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC3=C4C(=C2)CC(=O)N4CCC3)CCO1	REAL300017307157	0	42	-1.0	-53.16	349.78	4.93	-48.23
O=C([O-])[C@@H]1CN(S(=O)(=O)N2CCC3(CCCCC3)CC2)CCO1	REAL300017307158	0	48	-1.0	-48.96	352.58	5.14	-43.82
CC1=NC2=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=CC=C2C=C1	REAL300017307159	0	38	-1.0	-56.62	316.11	4.86	-51.76
O=C([O-])[C@@H]1CN(S(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])CCO1	REAL300017307160	0	38	-1.0	-61.95	330.31	5.37	-56.58
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN(C3CCOCC3)N=C2)CCO1	REAL300017307161	0	41	-1.0	-50.91	342.68	2.00	-48.91
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307162	0	44	-1.0	-52.66	384.77	4.60	-48.06
CCCN1C=NC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307163	0	36	-1.0	-58.39	313.65	4.21	-54.18
N#CC1=CC(F)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1Br	REAL300017307164	0	31	-1.0	-48.31	308.03	4.24	-44.07
N#CC1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=CS1	REAL300017307165	0	28	-1.0	-58.10	268.83	2.49	-55.61
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2CCC(F)CC2)CCO1	REAL300017307166	0	39	-1.0	-51.66	312.99	4.62	-47.04
CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1Cl	REAL300017307167	0	33	-1.0	-48.77	301.01	4.56	-44.21
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C3CCC(=O)C3=C2)CCO1	REAL300017307168	0	36	-1.0	-54.67	313.68	4.45	-50.22
CC1=CSC(C2=CC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C2)=N1	REAL300017307169	0	39	-1.0	-52.50	352.57	4.91	-47.59
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1F	REAL300017307170	0	36	-1.0	-58.08	337.25	4.47	-53.61
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307171	0	39	-1.0	-54.23	343.37	4.69	-49.54
CC1=C(Br)C=CC=C1CS(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307172	0	36	-1.0	-50.68	324.03	5.24	-45.44
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=CC(F)=CC=C2Cl)CCO1	REAL300017307173	0	33	-1.0	-51.40	309.90	4.66	-46.74
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(Cl)=CC(Br)=C2)CCO1	REAL300017307174	0	30	-1.0	-47.46	303.61	4.59	-42.87
CC1=CC(C(N)=O)=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307175	0	37	-1.0	-56.08	321.51	0.90	-55.18
CCCCCCCCOC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307176	0	55	-1.0	-50.12	446.67	8.37	-41.75
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307177	0	45	-1.0	-53.17	376.20	5.78	-47.39
CCC1CCN(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)CC1	REAL300017307178	0	41	-1.0	-49.37	322.69	3.92	-45.45
O=C([O-])[C@@H]1CN(S(=O)(=O)CCC2=CC=C(F)C=C2)CCO1	REAL300017307179	0	36	-1.0	-51.58	318.02	5.00	-46.58
O=C([O-])[C@@H]1CN(S(=O)(=O)CCC2=CC=CC=C2F)CCO1	REAL300017307180	0	36	-1.0	-54.90	316.24	5.00	-49.90
O=C([O-])[C@@H]1CN(S(=O)(=O)CCC2=CC=CC=C2Cl)CCO1	REAL300017307181	0	36	-1.0	-53.80	324.51	5.38	-48.42
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307182	0	34	-1.0	-45.82	316.48	3.95	-41.87
COC1=CC2=C(C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1)C(=O)NCCC2	REAL300017307183	0	45	-1.0	-54.60	365.47	2.36	-52.24
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)S2)C1	REAL300017307184	0	41	-1.0	-52.91	356.82	3.98	-48.93
CC1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)SC2=CC=C(C#N)C=C12	REAL300017307185	0	37	-1.0	-50.53	339.25	6.04	-44.49
COC1CCN(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)CC1	REAL300017307186	0	39	-1.0	-51.08	316.58	1.64	-49.44
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=CC(F)=CC=C2Br)CCO1	REAL300017307187	0	33	-1.0	-50.98	313.14	4.77	-46.21
CCC(C)OC1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307188	0	43	-1.0	-51.00	355.59	5.13	-45.87
CC(CC(F)(F)F)CS(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307189	0	35	-1.0	-51.96	301.64	3.67	-48.29
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C([N+](=O)[O-])C3=CC=CN=C3C=C2)CCO1	REAL300017307190	0	37	-1.0	-52.51	323.54	5.01	-47.50
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=C2)=N1	REAL300017307191	0	42	-1.0	-55.87	349.99	2.92	-52.95
COC1=CC(F)=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307192	0	34	-1.0	-48.59	296.03	3.35	-45.24
COC(=O)C1=C(C)C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)O1	REAL300017307193	0	36	-1.0	-52.97	323.67	2.80	-50.17
CCC1=NC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CN1CC1CC1	REAL300017307194	0	43	-1.0	-59.45	364.92	5.38	-54.07
CC(=O)N1CC2=CC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C2C1	REAL300017307195	0	41	-1.0	-59.91	349.66	3.90	-56.01
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN=C(C3CC3)S2)CCO1	REAL300017307196	0	33	-1.0	-50.25	305.34	2.96	-47.29
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN=C3NC=C(Br)C=C23)CCO1	REAL300017307197	0	33	-1.0	-60.37	313.62	3.18	-57.19
CCCOC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C(C)C	REAL300017307198	0	49	-1.0	-50.92	397.00	6.51	-44.41
CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(C)=C1[N+](=O)[O-]	REAL300017307199	0	38	-1.0	-50.08	320.56	5.35	-44.73
CN1N=CC(C2CC2)=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307200	0	37	-1.0	-49.01	310.49	3.30	-45.71
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=NN2CCC2=CC=CC=C2)CCO1	REAL300017307201	0	43	-1.0	-48.94	356.47	5.32	-43.62
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C(F)=C2)CCO1	REAL300017307202	0	44	-1.0	-50.80	383.02	6.82	-43.98
COC(CS(=O)(=O)N1CCO[C@H](C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300017307203	0	40	-1.0	-50.67	348.08	4.54	-46.13
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC3=C4C(=C2)CCN4C(=O)CC3)CCO1	REAL300017307204	0	42	-1.0	-53.76	349.65	4.91	-48.85
COC(=O)NC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1Cl	REAL300017307205	0	38	-1.0	-51.24	346.53	2.32	-48.92
COC(=O)C1=CC=CC2=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=CC=C12	REAL300017307206	0	42	-1.0	-52.82	352.05	6.30	-46.52
COC(=O)NC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C	REAL300017307207	0	41	-1.0	-55.67	350.24	2.56	-53.11
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2(C(F)F)CCCC2)CCO1	REAL300017307208	0	39	-1.0	-50.66	315.57	4.64	-46.02
CCOC1(CS(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)CCOCC1	REAL300017307209	0	44	-1.0	-51.56	343.85	2.18	-49.38
CCOC(CS(=O)(=O)N1CCO[C@H](C(=O)[O-])C1)C1CC1	REAL300017307210	0	40	-1.0	-50.31	330.82	3.94	-46.37
COC(=O)C1=CC(F)=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1F	REAL300017307211	0	36	-1.0	-58.04	326.92	4.02	-54.02
CC(=O)N1CCC2=CC(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=C(Cl)C=C21	REAL300017307212	0	41	-1.0	-56.82	350.07	4.67	-52.15
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307213	0	33	-1.0	-48.66	304.69	1.95	-46.71
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC(SC3=CC=CC=C3)=C2)CCO1	REAL300017307214	0	41	-1.0	-53.93	366.13	7.57	-46.36
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307215	0	33	-1.0	-49.79	299.03	4.47	-45.32
CC1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1Br	REAL300017307216	0	33	-1.0	-50.25	293.18	4.38	-45.87
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307217	0	36	-1.0	-56.26	320.01	4.37	-51.89
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN(C3CCOC3)N=C2)CCO1	REAL300017307218	0	38	-1.0	-52.24	324.27	1.18	-51.06
COC1=CC(Br)=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307219	0	34	-1.0	-50.03	316.37	3.38	-46.65
COC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017307220	0	36	-1.0	-50.94	321.10	4.20	-46.74
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307221	0	36	-1.0	-52.22	310.65	4.81	-47.41
COCCN1C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=N1	REAL300017307222	0	37	-1.0	-50.84	325.30	1.07	-49.77
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307223	0	43	-1.0	-48.52	354.32	4.84	-43.68
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(OCC(F)F)C=C2)CCO1	REAL300017307224	0	37	-1.0	-55.86	330.69	3.98	-51.88
O=C([O-])[C@@H]1CN(S(=O)(=O)CCC2=CC=C([N+](=O)[O-])C=C2)CCO1	REAL300017307225	0	38	-1.0	-54.89	339.83	5.60	-49.29
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(F)C(Br)=C2)CCO1	REAL300017307226	0	30	-1.0	-47.11	292.55	4.13	-42.98
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=CC=C(F)C=C2F)CCO1	REAL300017307227	0	33	-1.0	-53.94	301.85	4.27	-49.67
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C3CCS(=O)(=O)C3=C2)CCO1	REAL300017307228	0	37	-1.0	-68.62	330.19	1.32	-67.30
CCN1C(=O)OC2=CC(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=CC=C21	REAL300017307229	0	39	-1.0	-52.00	341.51	4.43	-47.57
CC1=C(Br)C=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307230	0	33	-1.0	-49.18	290.06	4.31	-44.87
COCC1=CC=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307231	0	37	-1.0	-50.38	306.07	3.13	-47.25
COC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1Br	REAL300017307232	0	34	-1.0	-49.11	315.46	3.43	-45.68
CS(=O)(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C(Cl)S1	REAL300017307233	0	33	-1.0	-56.32	328.32	0.31	-56.01
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN(CC(F)(F)F)N=C2)CCO1	REAL300017307234	0	33	-1.0	-57.29	309.54	2.52	-54.77
CC1(C)CC2=CC(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=CC=C2O1	REAL300017307235	0	41	-1.0	-50.98	343.01	4.70	-46.28
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1F	REAL300017307236	0	38	-1.0	-54.58	344.49	0.25	-54.33
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1F	REAL300017307237	0	41	-1.0	-53.67	365.95	1.14	-52.53
CCC(=O)NCC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1OC	REAL300017307238	0	47	-1.0	-56.43	396.46	2.63	-53.80
CCC1=CC=C(CS(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307239	0	39	-1.0	-52.82	332.22	5.64	-47.18
COC1=CC=C(Br)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307240	0	34	-1.0	-51.50	302.64	3.00	-48.50
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(OCC3CCOC3)C(F)=C2)CCO1	REAL300017307241	0	45	-1.0	-50.91	379.29	3.91	-47.00
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307242	0	39	-1.0	-58.36	347.71	1.88	-56.48
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C3N=C(Cl)SC3=C2)CCO1	REAL300017307243	0	32	-1.0	-49.16	313.86	3.38	-45.78
CC(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1Br	REAL300017307244	0	35	-1.0	-50.55	322.32	4.49	-46.06
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307245	0	35	-1.0	-58.15	311.48	4.05	-54.10
N#CC1=CC(Br)=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307246	0	31	-1.0	-49.83	307.71	4.47	-45.36
CCOC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1Br	REAL300017307247	0	37	-1.0	-52.34	337.31	4.37	-47.97
O=C([O-])[C@@H]1CN(S(=O)(=O)CCNC(=O)OCC2=CC=CC=C2)CCO1	REAL300017307248	0	44	-1.0	-56.53	382.78	2.88	-53.65
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=C(F)C=CC=C2F)CCO1	REAL300017307249	0	33	-1.0	-54.46	300.74	4.21	-50.25
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307250	0	43	-1.0	-50.74	372.78	5.10	-45.64
CC1(C)CN(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)CCO1	REAL300017307251	0	39	-1.0	-49.08	311.74	1.65	-47.43
COC1=C(C)C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C	REAL300017307252	0	40	-1.0	-50.68	336.79	4.27	-46.41
CC(C)CCOC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307253	0	46	-1.0	-50.17	378.24	5.77	-44.40
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(OC3CCCC3)C=C2)CCO1	REAL300017307254	0	44	-1.0	-50.49	360.41	5.63	-44.86
CC(C)COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307255	0	43	-1.0	-50.36	359.28	5.16	-45.20
CCCOC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307256	0	40	-1.0	-50.25	339.18	4.46	-45.79
COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1Cl	REAL300017307257	0	34	-1.0	-52.61	311.06	3.33	-49.28
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(OC(F)F)C(Cl)=C2)CCO1	REAL300017307258	0	34	-1.0	-51.69	320.82	3.60	-48.09
COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C	REAL300017307259	0	37	-1.0	-50.69	315.11	3.50	-47.19
CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1OC(C)C	REAL300017307260	0	43	-1.0	-50.30	354.89	5.05	-45.25
COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(C)=C1	REAL300017307261	0	37	-1.0	-51.24	301.40	3.10	-48.14
COCCOC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307262	0	41	-1.0	-53.29	351.31	2.93	-50.36
COCCOC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C	REAL300017307263	0	44	-1.0	-52.41	370.59	3.70	-48.71
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=CC=CC=C2F)CCO1	REAL300017307264	0	33	-1.0	-51.83	295.43	4.20	-47.63
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307265	0	41	-1.0	-55.55	356.31	3.13	-52.42
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(C(=O)N3CCOCC3)C=C2)CCO1	REAL300017307266	0	45	-1.0	-50.33	372.40	2.94	-47.39
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307267	0	40	-1.0	-52.56	337.69	3.33	-49.23
CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(Br)=C1	REAL300017307268	0	33	-1.0	-49.91	294.58	4.38	-45.53
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307269	0	36	-1.0	-59.23	331.77	1.18	-58.05
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307270	0	36	-1.0	-55.30	323.68	5.52	-49.78
N#CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1Cl	REAL300017307271	0	31	-1.0	-51.25	301.75	4.27	-46.98
CC1=CC(Br)=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307272	0	33	-1.0	-46.66	290.95	4.34	-42.32
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1C	REAL300017307273	0	38	-1.0	-58.83	313.62	6.12	-52.71
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307274	0	36	-1.0	-54.14	325.79	4.31	-49.83
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307275	0	39	-1.0	-58.67	332.68	1.32	-57.35
N#CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(C(F)(F)F)=C1	REAL300017307276	0	34	-1.0	-49.39	309.23	5.10	-44.29
N#CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1Cl	REAL300017307277	0	31	-1.0	-48.40	301.77	4.27	-44.13
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307278	0	46	-1.0	-50.44	375.88	5.10	-45.34
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(S(=O)(=O)NC3CC3)C=C2)CCO1	REAL300017307279	0	42	-1.0	-54.05	375.32	1.29	-52.76
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307280	0	38	-1.0	-54.65	342.94	-0.39	-55.04
CC(=O)NCCC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)S1	REAL300017307281	0	40	-1.0	-57.95	362.04	2.36	-55.59
COC(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)O1	REAL300017307282	0	33	-1.0	-52.91	305.77	2.22	-50.69
CC1=NC(C)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)S1	REAL300017307283	0	32	-1.0	-50.30	293.37	1.93	-48.37
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(F)C=CC=C2[N+](=O)[O-])CCO1	REAL300017307284	0	32	-1.0	-61.11	276.56	5.01	-56.10
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)CCO1	REAL300017307285	0	33	-1.0	-51.61	322.88	5.21	-46.40
CCOC(=O)C1=C(C)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C(C)N1	REAL300017307286	0	43	-1.0	-50.01	360.18	4.11	-45.90
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(F)C=CC=C2Br)CCO1	REAL300017307287	0	30	-1.0	-52.73	283.18	4.32	-48.41
CC1=NC(C2=CC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)S2)=CS1	REAL300017307288	0	36	-1.0	-51.63	345.03	4.02	-47.61
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(OCC3CCCCC3)C=C2)CCO1	REAL300017307289	0	50	-1.0	-49.23	400.91	7.06	-42.17
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(C(=O)NCC(F)(F)F)=CC=C2)CCO1	REAL300017307290	0	40	-1.0	-54.07	362.82	3.04	-51.03
COC(=O)C1=CC=C(C)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307291	0	39	-1.0	-57.65	326.69	4.47	-53.18
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(Cl)C=C2[N+](=O)[O-])CCO1	REAL300017307292	0	32	-1.0	-55.10	302.89	5.81	-49.29
COC1=CC(F)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1OC	REAL300017307293	0	38	-1.0	-52.61	326.30	2.55	-50.06
COC1=CC(C)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1OC	REAL300017307294	0	41	-1.0	-53.58	330.64	3.01	-50.57
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(Cl)C=C(Cl)C=C2[N+](=O)[O-])CCO1	REAL300017307295	0	32	-1.0	-46.19	313.65	6.05	-40.14
CC1=CC2=CC=CN=C2C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307296	0	38	-1.0	-57.06	323.51	4.97	-52.09
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(Cl)N=C3C=CC=CN32)CCO1	REAL300017307297	0	33	-1.0	-52.11	305.06	4.37	-47.74
CN1C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C(N)=O	REAL300017307298	0	35	-1.0	-54.50	307.74	-0.38	-54.88
CC1=CC(Cl)=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307299	0	33	-1.0	-46.79	286.39	4.23	-42.56
CCOC(=O)C1CCCN1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307300	0	41	-1.0	-54.89	341.84	4.16	-50.73
CNC(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CN1C	REAL300017307301	0	38	-1.0	-54.00	329.53	1.11	-52.89
COC1=CC(C)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(C)=C1	REAL300017307302	0	40	-1.0	-49.92	317.39	4.07	-45.85
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(Cl)C=C3CCC(=O)NC3=C2)CCO1	REAL300017307303	0	38	-1.0	-54.07	330.92	2.84	-51.23
COC(=O)C1=CC=C(CS(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307304	0	39	-1.0	-54.83	344.14	4.87	-49.96
COC(=O)C1CCN(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)CC1	REAL300017307305	0	41	-1.0	-55.17	338.79	3.25	-51.92
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C3NC(=O)CCCC3=C2)CCO1	REAL300017307306	0	41	-1.0	-52.64	341.03	3.59	-49.05
COC(=O)C1=CC=CC(CS(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307307	0	39	-1.0	-54.58	344.94	4.81	-49.77
CCOC(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)O1	REAL300017307308	0	36	-1.0	-52.96	327.63	3.15	-49.81
COC(=O)CCOC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307309	0	43	-1.0	-52.53	373.14	4.51	-48.02
COC1=CC(C)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C	REAL300017307310	0	40	-1.0	-52.02	321.56	3.85	-48.17
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C3COC(=O)C3=C2)CCO1	REAL300017307311	0	34	-1.0	-54.75	303.91	3.84	-50.91
CCOC(=O)CCCS(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307312	0	38	-1.0	-57.31	328.19	3.67	-53.64
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(Cl)C=CC=C2C(F)(F)F)CCO1	REAL300017307313	0	33	-1.0	-52.65	296.14	5.04	-47.61
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(Br)C=C2[N+](=O)[O-])CCO1	REAL300017307314	0	32	-1.0	-54.82	307.46	5.91	-48.91
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307315	0	35	-1.0	-59.76	294.95	5.42	-54.34
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2Br)CCO1	REAL300017307316	0	32	-1.0	-49.68	301.07	4.37	-45.31
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(Br)C=CS2)CCO1	REAL300017307317	0	27	-1.0	-50.19	277.89	3.07	-47.12
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC3=C2COC3=O)CCO1	REAL300017307318	0	34	-1.0	-51.86	296.76	3.53	-48.33
CC1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C2=CC=CN=C2C=C1	REAL300017307319	0	38	-1.0	-51.31	310.34	4.59	-46.72
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=CC=C(Cl)N=C2)CCO1	REAL300017307320	0	32	-1.0	-54.92	301.04	2.84	-52.08
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(F)C=C3NC(=O)CCC3=C2)CCO1	REAL300017307321	0	38	-1.0	-51.92	328.17	2.60	-49.32
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(Br)=CN=C2Cl)CCO1	REAL300017307322	0	29	-1.0	-46.66	287.71	2.39	-44.27
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2F)CCO1	REAL300017307323	0	32	-1.0	-52.01	295.88	4.02	-47.99
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C(Br)=C2)CCO1	REAL300017307324	0	32	-1.0	-50.22	309.98	4.59	-45.63
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307325	0	39	-1.0	-55.70	345.60	1.97	-53.73
CCN1C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C([N+](=O)[O-])=N1	REAL300017307326	0	35	-1.0	-57.68	317.71	4.21	-53.47
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC(F)=C2[N+](=O)[O-])CCO1	REAL300017307327	0	32	-1.0	-65.09	290.54	4.65	-60.44
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(F)=CC([N+](=O)[O-])=C2)CCO1	REAL300017307328	0	32	-1.0	-50.50	300.20	4.20	-46.30
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(OCC(F)(F)F)C=C2)CCO1	REAL300017307329	0	37	-1.0	-52.49	337.25	4.13	-48.36
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(Br)=CC=C2[N+](=O)[O-])CCO1	REAL300017307330	0	32	-1.0	-53.68	302.17	5.61	-48.07
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C=C2)CCO1	REAL300017307331	0	44	-1.0	-50.71	377.59	6.72	-43.99
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(F)=C1	REAL300017307332	0	38	-1.0	-56.53	344.86	-0.02	-56.55
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(F)=C1	REAL300017307332	1	37	-2.0	-106.04	337.91	0.15	-105.89
CCC(=O)C1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307333	0	38	-1.0	-61.92	329.32	4.69	-57.23
CCOC(=O)N1CCN(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)CC1	REAL300017307334	0	43	-1.0	-50.43	350.60	2.12	-48.31
COC1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C2=CC=C(Cl)N=C2C=C1	REAL300017307335	0	39	-1.0	-53.94	341.07	4.53	-49.41
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN(CC3=CC=CC=C3)N=C2)CCO1	REAL300017307336	0	40	-1.0	-55.23	351.56	5.02	-50.21
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN=C3NC=CC=C23)CCO1	REAL300017307337	0	33	-1.0	-61.79	293.50	2.66	-59.13
CC(C)CCN(CCC(C)C)S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307338	0	52	-1.0	-51.08	406.43	6.54	-44.54
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307339	0	38	-1.0	-59.18	343.67	0.06	-59.12
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=CC=CC(F)=C2)CCO1	REAL300017307340	0	33	-1.0	-51.17	296.54	4.24	-46.93
CS(=O)(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1F	REAL300017307341	0	36	-1.0	-54.83	330.64	1.00	-53.83
CCOC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C2=CC=CC=C12	REAL300017307342	0	43	-1.0	-53.64	351.82	5.74	-47.90
CCOC1=CC=C(C)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307343	0	40	-1.0	-51.93	334.27	4.87	-47.06
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC(N3C=NN=N3)=C2)CCO1	REAL300017307344	0	35	-1.0	-55.94	314.51	3.60	-52.34
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN(C3=CC=CC=C3)N=C2)CCO1	REAL300017307345	0	37	-1.0	-54.50	326.15	4.58	-49.92
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(Br)C([N+](=O)[O-])=C2)CCO1	REAL300017307346	0	32	-1.0	-48.06	309.94	4.59	-43.47
N#CC1=C(F)C=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307347	0	31	-1.0	-51.77	280.91	3.48	-48.29
CCOCCOC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307348	0	44	-1.0	-53.41	373.16	3.90	-49.51
CCCCCOC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307349	0	46	-1.0	-50.27	382.18	6.02	-44.25
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(Cl)C=CC=C2[N+](=O)[O-])CCO1	REAL300017307350	0	32	-1.0	-52.36	289.72	5.29	-47.07
COC(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1F	REAL300017307351	0	36	-1.0	-50.59	324.87	4.15	-46.44
COC(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C(Cl)C=C1Cl	REAL300017307352	0	36	-1.0	-47.86	338.36	4.70	-43.16
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307353	0	40	-1.0	-51.45	344.27	3.95	-47.50
COC(=O)CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)S1	REAL300017307354	0	36	-1.0	-55.02	335.59	4.03	-50.99
COC(=O)C1=CSC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307355	0	33	-1.0	-49.31	314.37	3.12	-46.19
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307356	0	42	-1.0	-57.22	343.66	4.99	-52.23
COC(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1Cl	REAL300017307357	0	36	-1.0	-49.52	332.86	4.51	-45.01
COC(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1C	REAL300017307358	0	39	-1.0	-50.29	336.37	4.65	-45.64
COC(=O)C1=CC=C(F)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307359	0	36	-1.0	-54.78	323.06	4.06	-50.72
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC3=C2CCCC3)CCO1	REAL300017307360	0	40	-1.0	-50.13	310.68	5.54	-44.59
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=CC=CC=C2C(F)(F)F)CCO1	REAL300017307361	0	36	-1.0	-51.04	314.84	5.25	-45.79
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN=CC(Br)=C2)CCO1	REAL300017307362	0	29	-1.0	-48.28	281.90	2.26	-46.02
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(SC(F)(F)F)C=C2)CCO1	REAL300017307363	0	34	-1.0	-49.63	322.72	4.90	-44.73
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C3COCC3=C2)CCO1	REAL300017307364	0	35	-1.0	-50.68	301.64	2.76	-47.92
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN=C3NC(=O)NC(=O)C3=C2)CCO1	REAL300017307365	0	35	-1.0	-49.85	316.22	-1.08	-50.93
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C2S1	REAL300017307366	0	44	-1.0	-51.44	378.57	5.42	-46.02
COC(=O)CC1(CS(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)CC1	REAL300017307367	0	39	-1.0	-54.67	332.22	3.95	-50.72
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307368	0	35	-1.0	-55.59	325.71	3.87	-51.72
CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C(F)C=C1F	REAL300017307369	0	33	-1.0	-51.12	294.33	4.05	-47.07
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307370	0	37	-1.0	-48.48	328.98	4.46	-44.02
CC(C)N1N=CC2=CC(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=CC=C21	REAL300017307371	0	42	-1.0	-52.82	356.30	5.00	-47.82
CCCCCCN1C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(=O)NC1=O	REAL300017307372	0	48	-1.0	-64.48	399.77	4.13	-60.35
CC1=CN(C2=CC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C2F)N=C1	REAL300017307373	0	40	-1.0	-51.75	349.15	5.32	-46.43
COC(=O)C1=CC(OC)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)S1	REAL300017307374	0	37	-1.0	-51.54	341.55	2.53	-49.01
CCS(=O)(=O)NCCS(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307375	0	37	-1.0	-60.56	329.38	-1.79	-62.35
CC1=CC(F)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1F	REAL300017307376	0	33	-1.0	-50.11	294.33	4.06	-46.05
CC1=CC(Cl)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017307377	0	35	-1.0	-47.99	317.29	4.90	-43.09
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(Br)O2)CCO1	REAL300017307378	0	27	-1.0	-47.25	269.92	2.19	-45.06
CC1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)OC2=CC=C(F)C=C12	REAL300017307379	0	36	-1.0	-50.62	322.34	4.57	-46.05
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(Cl)SC(Br)=C2)CCO1	REAL300017307380	0	27	-1.0	-45.82	284.49	3.33	-42.49
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC3=CC(F)=CC=C3S2)CCO1	REAL300017307381	0	33	-1.0	-49.36	310.93	4.95	-44.41
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC3=CC(Cl)=CC=C3S2)CCO1	REAL300017307382	0	33	-1.0	-48.94	321.23	5.39	-43.55
CC1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C2=CC(Cl)=CC=C2S1	REAL300017307383	0	36	-1.0	-53.17	328.74	6.14	-47.03
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CSC3=CC=C(Cl)C=C23)CCO1	REAL300017307384	0	33	-1.0	-48.22	313.41	5.08	-43.14
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(Cl)C=CC3=CC=CC=C32)CCO1	REAL300017307385	0	36	-1.0	-54.07	314.26	6.38	-47.69
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC3=CC=C(Cl)C=C32)CCO1	REAL300017307386	0	36	-1.0	-52.96	318.32	5.97	-46.99
CN1C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C(=O)NCC(F)(F)F	REAL300017307387	0	41	-1.0	-54.40	370.52	2.41	-51.99
CCOC(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CN1C	REAL300017307388	0	40	-1.0	-52.64	348.61	4.49	-48.15
CCOC(=O)C1CC2=CC(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=CC=C2O1	REAL300017307389	0	44	-1.0	-52.11	379.71	5.66	-46.45
CS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1F	REAL300017307390	0	36	-1.0	-55.74	330.67	1.00	-54.74
CS(=O)(=O)CC1=CC=C(Cl)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307391	0	39	-1.0	-61.36	356.99	3.39	-57.97
CN1N=CN=C1COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307392	0	43	-1.0	-55.04	373.76	5.01	-50.03
CC1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)SC2=CC=CC(F)=C12	REAL300017307393	0	36	-1.0	-52.24	325.56	5.57	-46.67
O=C([O-])[C@@H]1CN(S(=O)(=O)CCNS(=O)(=O)C2=CC=CC=C2)CCO1	REAL300017307394	0	41	-1.0	-59.09	365.53	0.52	-58.57
N#CC1=CC(F)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(F)=C1	REAL300017307395	0	31	-1.0	-50.99	294.87	4.14	-46.85
CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1N(C)C	REAL300017307396	0	41	-1.0	-49.87	340.16	4.11	-45.76
CN1C(Cl)=NC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307397	0	30	-1.0	-49.63	279.34	2.26	-47.37
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307398	0	35	-1.0	-53.64	312.58	4.84	-48.80
CSC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1Cl	REAL300017307399	0	34	-1.0	-52.19	320.75	4.94	-47.25
CN1C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)N=C1Cl	REAL300017307400	0	30	-1.0	-51.68	285.72	2.29	-49.39
N#CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307401	0	33	-1.0	-54.82	299.56	3.86	-50.96
O=C([O-])[C@@H]1CN(S(=O)(=O)CCC(=O)OCC2=CC=CC=C2)CCO1	REAL300017307402	0	42	-1.0	-54.01	366.61	5.96	-48.05
CN(C)C1=CC=C(Br)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307403	0	38	-1.0	-50.64	324.24	4.10	-46.54
CC1=NN2C=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=NC2=C1Cl	REAL300017307404	0	35	-1.0	-51.61	326.53	3.42	-48.19
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307405	0	36	-1.0	-53.38	323.72	5.53	-47.85
CCC1=NN(C)C(CC)=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307406	0	42	-1.0	-49.14	339.02	3.78	-45.36
CCC1=NOC2=NC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C12	REAL300017307407	0	37	-1.0	-53.69	326.78	1.16	-52.53
CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC([N+](=O)[O-])=C1F	REAL300017307408	0	35	-1.0	-53.92	318.63	4.78	-49.14
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307409	0	36	-1.0	-53.28	313.39	5.09	-48.19
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN=C3NC=CC(Cl)=C23)CCO1	REAL300017307410	0	33	-1.0	-66.87	295.92	3.02	-63.85
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=CC=C(Cl)C=C2Br)CCO1	REAL300017307411	0	33	-1.0	-51.48	323.57	5.24	-46.24
NC(=O)COC1=CC=C(Cl)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307412	0	38	-1.0	-59.70	333.36	1.87	-57.83
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN=C(Cl)C=C2Cl)CCO1	REAL300017307413	0	29	-1.0	-46.57	283.52	2.30	-44.27
COC(=O)C1CCCCC1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307414	0	42	-1.0	-57.93	326.78	4.49	-53.44
COC(=O)C1(C2=CC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C2)CC1	REAL300017307415	0	43	-1.0	-51.15	364.67	6.07	-45.08
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN3CCCCC3=N2)CCO1	REAL300017307416	0	37	-1.0	-60.34	312.00	3.47	-56.87
N#CC1=CC(Cl)=CC=C1CS(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307417	0	34	-1.0	-50.45	325.31	4.90	-45.55
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(OCC(F)(F)F)N=C2)CCO1	REAL300017307418	0	36	-1.0	-49.33	334.15	1.54	-47.79
COC1=CC(Br)=C(F)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307419	0	34	-1.0	-45.91	316.48	3.94	-41.97
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2CN2C=NC=N2)CCO1	REAL300017307420	0	39	-1.0	-58.84	331.19	7.24	-51.60
CCC1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C(C(=O)OC)O1	REAL300017307421	0	39	-1.0	-52.63	337.00	3.43	-49.20
O=C([O-])[C@@H]1CN(S(=O)(=O)C2CCCN(C(=O)C3=CC=CC=C3)C2)CCO1	REAL300017307422	0	47	-1.0	-59.82	379.74	5.33	-54.49
COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(C)=C1F	REAL300017307423	0	37	-1.0	-50.45	306.55	3.15	-47.30
O=C([O-])[C@@H]1CN(S(=O)(=O)C2CCCN(C(=O)C3CCCC3)C2)CCO1	REAL300017307424	0	50	-1.0	-55.67	386.36	5.13	-50.54
O=C([O-])[C@@H]1CN(S(=O)(=O)C2CN(C(=O)C3CCCC3)C2)CCO1	REAL300017307425	0	44	-1.0	-50.91	359.87	3.75	-47.16
O=C([O-])[C@@H]1CN(S(=O)(=O)C2CN(C(=O)C3=CC=CC(Cl)=C3)C2)CCO1	REAL300017307426	0	41	-1.0	-50.53	365.45	4.29	-46.24
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307427	0	38	-1.0	-51.88	335.18	5.69	-46.19
N#CC1(CS(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)CCCCC1	REAL300017307428	0	40	-1.0	-59.59	321.36	4.34	-55.25
CC1(CS(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)CCCCC1	REAL300017307429	0	42	-1.0	-49.74	316.19	4.95	-44.79
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC3=CC=CC=C3OCC2)CCO1	REAL300017307430	0	39	-1.0	-51.25	327.44	4.89	-46.36
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN(CC(F)F)N=C2)CCO1	REAL300017307431	0	33	-1.0	-56.55	303.51	2.35	-54.20
COC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1F	REAL300017307432	0	34	-1.0	-49.49	301.26	2.82	-46.67
COCCOC1=CC=C(F)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307433	0	41	-1.0	-54.18	352.95	3.58	-50.60
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307434	0	44	-1.0	-52.46	376.32	4.59	-47.87
CC(C)C1=CC=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307435	0	39	-1.0	-51.34	312.01	5.03	-46.31
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(Cl)=CC=C2OCC2CCC2)CCO1	REAL300017307436	0	44	-1.0	-51.94	377.20	6.83	-45.11
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=CC=C2O1	REAL300017307437	0	45	-1.0	-52.06	389.29	6.14	-45.92
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307438	0	42	-1.0	-57.47	348.55	5.39	-52.08
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(Cl)C(F)=C2Cl)CCO1	REAL300017307439	0	30	-1.0	-45.23	292.41	4.18	-41.05
CC1=C(Cl)SC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307440	0	30	-1.0	-47.02	294.52	3.68	-43.34
COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(F)=C1	REAL300017307441	0	34	-1.0	-52.79	297.12	2.65	-50.14
CC1=CC=C(C)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1[N+](=O)[O-]	REAL300017307442	0	38	-1.0	-53.92	318.92	6.30	-47.62
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(CC(F)(F)F)C=C2)CCO1	REAL300017307443	0	36	-1.0	-51.16	327.33	5.23	-45.93
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(C)=C1[N+](=O)[O-]	REAL300017307444	0	40	-1.0	-46.08	346.89	6.03	-40.05
COC(=O)NC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307445	0	38	-1.0	-55.67	333.53	1.66	-54.01
CN(C)C1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307446	0	38	-1.0	-52.29	317.06	3.86	-48.43
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC3=CC=CC=C3OC2)CCO1	REAL300017307447	0	36	-1.0	-52.77	311.22	3.97	-48.80
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC(C(F)F)=C2)CCO1	REAL300017307449	0	33	-1.0	-53.16	299.71	4.39	-48.77
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(Cl)=CC(C(F)(F)F)=C2)CCO1	REAL300017307450	0	33	-1.0	-47.14	321.37	4.99	-42.15
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2F)CCO1	REAL300017307451	0	33	-1.0	-47.39	307.06	4.41	-42.98
CC1=CC(Br)=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307452	0	33	-1.0	-50.65	308.29	4.74	-45.91
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307453	0	41	-1.0	-56.07	345.03	2.40	-53.67
CSC1=CC=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307454	0	34	-1.0	-51.56	292.84	4.06	-47.50
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307455	0	41	-1.0	-58.64	343.34	3.30	-55.34
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2S(=O)(=O)NC2CC2)CCO1	REAL300017307456	0	42	-1.0	-58.35	354.08	2.59	-55.76
COC1=C(F)C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017307457	0	36	-1.0	-51.24	329.10	4.30	-46.94
COC(=O)NC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017307458	0	40	-1.0	-50.45	357.36	2.91	-47.54
COC(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(OC)=C1	REAL300017307459	0	40	-1.0	-51.88	344.28	3.95	-47.93
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307460	0	33	-1.0	-49.71	299.00	4.48	-45.23
CC1=CC(C)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017307461	0	38	-1.0	-56.20	316.25	5.00	-51.20
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=CC=CC3=CC=CN=C32)CCO1	REAL300017307462	0	38	-1.0	-56.30	330.02	4.70	-51.60
O=C([O-])[C@@H]1CN(S(=O)(=O)C2CCS(=O)(=O)CC2)CCO1	REAL300017307463	0	36	-1.0	-58.15	307.10	-0.11	-58.26
CN1C(=O)N(C)C2=CC(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=CC=C21	REAL300017307464	0	40	-1.0	-53.42	345.39	4.39	-49.03
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(N3C=NN=N3)C=C2)CCO1	REAL300017307465	0	35	-1.0	-52.50	314.57	3.60	-48.90
COC1=CC(F)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(F)=C1	REAL300017307466	0	34	-1.0	-52.61	303.56	3.03	-49.58
CCOC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(C)=C1	REAL300017307467	0	40	-1.0	-49.49	320.97	3.95	-45.54
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307468	0	38	-1.0	-54.29	342.15	-0.36	-54.65
CS(=O)(=O)CCS(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307469	0	32	-1.0	-60.59	293.01	-1.29	-61.88
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307470	0	39	-1.0	-57.07	333.00	4.93	-52.14
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2OC(F)F)CCO1	REAL300017307471	0	34	-1.0	-49.05	299.28	3.54	-45.51
CSC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307472	0	34	-1.0	-49.33	306.53	4.46	-44.87
CCCOC(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307473	0	42	-1.0	-49.34	364.48	5.82	-43.52
CCC(=O)NC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307474	0	40	-1.0	-53.56	342.99	3.14	-50.42
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)CCO1	REAL300017307475	0	36	-1.0	-53.86	328.86	5.16	-48.70
CCN(CC1=CC=CC=C1)S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307476	0	41	-1.0	-50.32	333.56	4.92	-45.40
CCN1C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)N=C1C	REAL300017307477	0	36	-1.0	-60.12	311.13	3.25	-56.87
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(Cl)N=C2Cl)CCO1	REAL300017307478	0	29	-1.0	-47.32	283.23	2.22	-45.10
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC3=C2OCCO3)CCO1	REAL300017307479	0	36	-1.0	-51.08	302.17	2.99	-48.09
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC3=NC=CC=C32)CCO1	REAL300017307480	0	35	-1.0	-52.43	297.12	3.90	-48.53
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC3=CC=C(OC(F)F)C=C3CC2)CCO1	REAL300017307481	0	42	-1.0	-53.22	359.98	5.41	-47.81
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC(F)=C2F)CCO1	REAL300017307482	0	30	-1.0	-57.53	273.94	3.41	-54.12
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(Br)=CC=C2F)CCO1	REAL300017307483	0	30	-1.0	-49.42	289.61	4.04	-45.38
CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C(F)(F)F	REAL300017307484	0	36	-1.0	-52.36	319.97	4.98	-47.38
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CSC(C3=CC=C(F)C=C3)=N2)CCO1	REAL300017307485	0	36	-1.0	-55.14	338.37	4.21	-50.93
CC1=NN(C)C2=NC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C12	REAL300017307486	0	38	-1.0	-53.38	331.98	3.18	-50.20
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=CC=C(Br)C=C2F)CCO1	REAL300017307487	0	33	-1.0	-53.57	316.74	4.82	-48.75
CC1=NOC2=NC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C12	REAL300017307488	0	34	-1.0	-54.65	305.34	0.43	-54.22
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(CCCCl)C=C2)CCO1	REAL300017307489	0	39	-1.0	-51.42	347.88	6.28	-45.14
COCC1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307490	0	37	-1.0	-51.63	320.61	3.18	-48.45
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC([N+](=O)[O-])=CC=C2Br)CCO1	REAL300017307491	0	32	-1.0	-51.14	301.39	4.38	-46.76
COC(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C(C(=O)OC)S1	REAL300017307492	0	39	-1.0	-57.73	359.11	4.44	-53.29
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307493	0	36	-1.0	-55.79	313.35	5.08	-50.71
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=CC=CC=C2Cl)CCO1	REAL300017307494	0	33	-1.0	-50.84	303.71	4.60	-46.24
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(N3CCCS3(=O)=O)C=C2)CCO1	REAL300017307495	0	42	-1.0	-61.14	362.92	1.94	-59.20
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)CCO1	REAL300017307496	0	37	-1.0	-52.89	335.33	3.99	-48.90
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(Br)=CC=C2Cl)CCO1	REAL300017307497	0	30	-1.0	-48.79	292.36	4.27	-44.52
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=CN=C21	REAL300017307498	0	38	-1.0	-53.28	334.89	0.93	-52.35
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307499	0	35	-2.0	-103.93	305.70	4.41	-99.52
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1Br	REAL300017307500	0	32	-2.0	-95.85	310.26	4.52	-91.33
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307501	0	39	-2.0	-97.49	351.26	2.58	-94.91
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307502	0	40	-2.0	-107.92	350.17	5.12	-102.80
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307503	0	39	-2.0	-99.37	340.28	4.61	-94.76
COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1CC(=O)[O-]	REAL300017307504	0	39	-2.0	-102.62	344.47	4.15	-98.47
CC1=CC(C)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017307505	0	38	-2.0	-112.35	316.44	4.92	-107.43
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307506	0	36	-2.0	-113.45	309.17	2.41	-111.04
COC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC(C(=O)[O-])=C1OC	REAL300017307507	0	40	-2.0	-113.44	352.35	3.83	-109.61
O=C([O-])C1CC(=O)N(C2=CC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C2)C1	REAL300017307508	0	43	-2.0	-95.45	371.62	5.06	-90.39
CCOC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017307509	0	39	-2.0	-104.96	343.15	5.00	-99.96
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CS1	REAL300017307510	0	29	-2.0	-97.81	285.70	3.05	-94.76
CC1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C(C(=O)[O-])O1	REAL300017307511	0	32	-2.0	-95.81	287.99	2.80	-93.01
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC2=C1OCCO2	REAL300017307512	0	38	-2.0	-104.13	336.21	3.80	-100.33
O=C([O-])CCCOC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1F	REAL300017307513	0	42	-2.0	-101.38	373.75	5.28	-96.10
O=C([O-])COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1Cl	REAL300017307514	0	36	-2.0	-98.80	341.11	4.85	-93.95
CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1OCC(=O)[O-]	REAL300017307515	0	39	-2.0	-98.31	345.15	5.01	-93.30
CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1OCCCC(=O)[O-]	REAL300017307516	0	45	-2.0	-98.82	387.60	5.94	-92.88
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC(Cl)=C1Cl	REAL300017307517	0	32	-2.0	-103.33	321.72	4.87	-98.46
O=C([O-])C1=CC(Cl)=C(Cl)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307518	0	32	-2.0	-91.20	313.99	4.63	-86.57
CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(C)=C1C(=O)[O-]	REAL300017307519	0	38	-2.0	-102.80	318.62	4.98	-97.82
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307520	0	35	-2.0	-98.02	297.99	4.28	-93.74
O=C([O-])C1=CC(Br)=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307521	0	32	-2.0	-105.00	315.33	4.64	-100.36
O=C([O-])C1=CC(F)=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307522	0	32	-2.0	-104.12	300.45	4.09	-100.03
O=C([O-])C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(Cl)=C1	REAL300017307523	0	32	-2.0	-98.01	298.82	4.17	-93.84
O=C([O-])C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1F	REAL300017307524	0	32	-2.0	-100.77	298.56	4.06	-96.71
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307525	0	35	-2.0	-105.03	314.42	4.81	-100.22
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC(Cl)=C1F	REAL300017307526	0	32	-2.0	-105.65	314.75	4.56	-101.09
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC(F)=C1Cl	REAL300017307527	0	32	-2.0	-102.63	312.40	4.47	-98.16
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1F	REAL300017307528	0	35	-2.0	-103.52	317.07	4.60	-98.92
CCOC(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1F	REAL300017307529	0	39	-1.0	-50.27	346.73	5.07	-45.20
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3)CCO1	REAL300017307530	0	38	-1.0	-57.13	330.58	4.42	-52.71
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(F)=CC=C2Cl)CCO1	REAL300017307531	0	30	-1.0	-49.23	277.48	3.73	-45.50
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307532	0	49	-1.0	-61.93	393.80	6.74	-55.19
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=C(Cl)C=CC=C2Cl)CCO1	REAL300017307533	0	33	-1.0	-52.05	317.16	5.04	-47.01
N#CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(Cl)=C1	REAL300017307534	0	31	-1.0	-51.90	291.22	4.00	-47.90
CC(=O)NC1=CC(F)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1Cl	REAL300017307535	0	37	-1.0	-57.98	337.46	2.88	-55.10
CC1CC2=CC(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=CC=C2O1	REAL300017307536	0	38	-1.0	-50.32	323.30	4.04	-46.28
COC1=CC(Cl)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1Cl	REAL300017307537	0	34	-1.0	-48.09	315.85	3.48	-44.61
CCC1=CC=CC(CC)=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307538	0	42	-1.0	-49.19	315.10	5.95	-43.24
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307539	0	42	-1.0	-57.02	342.23	1.76	-55.26
COC(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CS1	REAL300017307540	0	33	-1.0	-56.18	312.85	3.13	-53.05
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307541	0	39	-1.0	-57.75	351.45	6.27	-51.48
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(OC3=CC=CC(Cl)=C3)C=C2)CCO1	REAL300017307542	0	41	-1.0	-49.59	373.47	6.87	-42.72
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CSC(C3=CC=CC=C3)=N2)CCO1	REAL300017307543	0	36	-1.0	-56.74	332.65	4.12	-52.62
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CSC(C3=CC=C(Cl)C=C3)=N2)CCO1	REAL300017307544	0	36	-1.0	-54.88	348.69	4.67	-50.21
COC(=O)C1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1C	REAL300017307545	0	39	-1.0	-51.54	321.72	4.33	-47.21
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(Br)=CC([N+](=O)[O-])=C2)CCO1	REAL300017307546	0	32	-1.0	-50.28	315.09	4.75	-45.53
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307547	0	34	-1.0	-46.74	317.55	4.12	-42.62
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307548	0	42	-1.0	-50.62	343.06	4.03	-46.59
CCOC(=O)N1CCC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)CC1	REAL300017307549	0	44	-1.0	-53.26	355.12	3.21	-50.05
CC1=NC(C2=CC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C2)=CO1	REAL300017307550	0	39	-1.0	-52.69	342.73	2.51	-50.18
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN=C(Cl)C(Cl)=C2)CCO1	REAL300017307551	0	29	-1.0	-47.15	292.62	2.54	-44.61
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC3=CC=CC=C3O2)CCO1	REAL300017307552	0	33	-1.0	-55.18	296.00	3.82	-51.36
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C3OCOC3=C2)CCO1	REAL300017307553	0	33	-1.0	-50.15	291.59	2.13	-48.02
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN=C3CCCN23)CCO1	REAL300017307554	0	34	-1.0	-52.51	293.56	2.90	-49.61
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C3OCCCC3=C2)CCO1	REAL300017307555	0	38	-1.0	-51.04	319.24	4.09	-46.95
COC1=CC=C(Cl)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307556	0	34	-1.0	-51.63	300.55	2.96	-48.67
COC(=O)C1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C2=CC=CC=C2S1	REAL300017307557	0	39	-1.0	-56.80	339.80	6.38	-50.42
COC(=O)CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307558	0	39	-1.0	-54.73	343.29	4.89	-49.84
O=C([O-])[C@@H]1CN(S(=O)(=O)C2CC3=CC=CC=C3C2)CCO1	REAL300017307559	0	37	-1.0	-52.17	311.26	5.35	-46.82
CC1=CC=C(N2C=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=N2)C=C1	REAL300017307560	0	40	-1.0	-51.12	348.21	5.23	-45.89
O=C([O-])[C@@H]1CN(S(=O)(=O)[C@@H]2CCN(C(=O)OCC3=CC=CC=C3)C2)CCO1	REAL300017307561	0	48	-1.0	-53.70	403.61	5.49	-48.21
O=C([O-])[C@@H]1CN(S(=O)(=O)[C@H]2CCN(C(=O)OCC3=CC=CC=C3)C2)CCO1	REAL300017307562	0	48	-1.0	-62.50	402.52	5.48	-57.02
O=C([O-])[C@@H]1CN(S(=O)(=O)C2CN(C(=O)OCC3=CC=CC=C3)C2)CCO1	REAL300017307563	0	45	-1.0	-53.23	390.19	4.72	-48.51
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)S1	REAL300017307564	0	32	-1.0	-52.95	304.83	3.84	-49.11
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C21	REAL300017307565	0	41	-1.0	-68.51	344.75	4.52	-63.99
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC(Cl)=C2Br)CCO1	REAL300017307566	0	30	-1.0	-48.72	289.81	4.26	-44.46
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(Cl)C(Br)=C2)CCO1	REAL300017307567	0	30	-1.0	-47.01	301.67	4.54	-42.47
COC1=CC(C)=CC(C)=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307568	0	40	-1.0	-52.79	324.42	4.96	-47.83
CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1C#N	REAL300017307569	0	34	-1.0	-49.96	305.51	4.36	-45.60
COC(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1F	REAL300017307570	0	36	-1.0	-50.48	324.86	4.16	-46.32
COC1=CC=C(Cl)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307571	0	34	-1.0	-48.38	306.35	3.80	-44.58
COC1=CC=C(C)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307572	0	37	-1.0	-54.16	301.40	3.09	-51.07
N#CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1Br	REAL300017307573	0	31	-1.0	-51.15	306.04	4.37	-46.78
COC1=CC(C)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1Cl	REAL300017307574	0	37	-1.0	-52.70	317.51	3.67	-49.03
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)S1	REAL300017307575	0	36	-1.0	-48.59	343.78	4.36	-44.23
CC(=O)NC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1F	REAL300017307576	0	37	-1.0	-53.66	326.73	2.49	-51.17
COC1=CC(Cl)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1OC	REAL300017307577	0	38	-1.0	-49.24	329.06	2.83	-46.41
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(OC(F)F)C(F)=C2)CCO1	REAL300017307578	0	34	-1.0	-52.28	311.02	3.11	-49.17
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(C(F)(F)F)C(F)=C2)CCO1	REAL300017307579	0	33	-1.0	-47.15	309.87	4.52	-42.63
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C	REAL300017307580	0	41	-1.0	-54.69	357.44	0.43	-54.26
CCOC(=O)C1=CC2=CC(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=CC=C2S1	REAL300017307581	0	42	-1.0	-50.97	380.17	6.50	-44.47
N#CCC1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307582	0	34	-1.0	-57.28	307.79	4.62	-52.66
COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(Br)=C1	REAL300017307583	0	34	-1.0	-50.86	302.32	3.00	-47.86
CS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=N1	REAL300017307584	0	35	-1.0	-57.15	323.01	-0.96	-58.11
CC1=CC2=C(C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1)OCO2	REAL300017307585	0	36	-1.0	-52.69	298.03	2.47	-50.22
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307586	0	36	-1.0	-51.12	312.02	4.62	-46.50
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(Cl)C=C2Cl)CCO1	REAL300017307587	0	30	-1.0	-50.04	287.18	4.12	-45.92
CC1=CC(F)=CC(C)=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307588	0	36	-1.0	-47.40	295.83	4.91	-42.49
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(Cl)=CC=C2Br)CCO1	REAL300017307589	0	30	-1.0	-48.68	289.89	4.22	-44.46
COC1=CC2=C(C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1)OCC(=O)N2	REAL300017307590	0	40	-1.0	-51.04	340.25	0.52	-50.52
N#CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)S1	REAL300017307591	0	28	-1.0	-50.31	278.75	2.97	-47.34
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC3=NSN=C32)CCO1	REAL300017307592	0	31	-1.0	-52.99	289.71	1.77	-51.22
COC1=CN=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307593	0	33	-1.0	-50.93	290.15	0.92	-50.01
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC(Br)=C2F)CCO1	REAL300017307594	0	30	-1.0	-55.44	288.25	3.96	-51.48
COC(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1OC	REAL300017307595	0	40	-1.0	-52.15	347.61	4.18	-47.97
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307596	0	34	-1.0	-53.44	316.83	0.76	-52.68
CCOC1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307597	0	37	-1.0	-53.99	316.90	3.68	-50.31
CC1(C)CC2=CC=CC(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=C2O1	REAL300017307598	0	41	-1.0	-54.03	342.53	4.68	-49.35
N#CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1C(F)(F)F	REAL300017307599	0	34	-1.0	-52.81	322.21	4.65	-48.16
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C(Cl)C=C1Cl	REAL300017307600	0	32	-2.0	-100.00	311.91	4.59	-95.41
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307601	0	36	-2.0	-98.01	317.95	3.85	-94.16
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1O	REAL300017307602	0	33	-2.0	-100.04	302.81	2.08	-97.96
O=C([O-])C=CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307603	0	36	-2.0	-102.03	326.25	5.29	-96.74
O=C([O-])C1=CC=C(Br)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307604	0	32	-2.0	-102.88	301.56	4.27	-98.61
O=C([O-])CCC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307605	0	38	-2.0	-98.16	338.36	5.59	-92.57
O=C([O-])C1=CC=C(F)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307606	0	32	-2.0	-103.00	296.70	3.97	-99.03
O=C([O-])CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307607	0	35	-2.0	-99.16	316.98	4.78	-94.38
COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017307608	0	36	-2.0	-118.84	321.29	4.10	-114.74
O=C([O-])COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307609	0	36	-2.0	-99.03	325.87	4.28	-94.75
O=C([O-])COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1F	REAL300017307610	0	36	-2.0	-100.74	331.31	4.38	-96.36
O=C([O-])C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(F)=C1	REAL300017307611	0	32	-2.0	-100.51	296.01	3.92	-96.59
O=C([O-])C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1Cl	REAL300017307612	0	32	-2.0	-97.39	306.53	4.43	-92.96
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307613	0	35	-2.0	-124.40	315.59	4.53	-119.87
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307614	0	40	-2.0	-99.59	358.53	5.41	-94.18
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307615	0	32	-2.0	-92.42	302.30	3.97	-88.45
CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC(C(=O)[O-])=C1C	REAL300017307616	0	38	-2.0	-115.26	330.62	5.20	-110.06
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307617	0	34	-2.0	-91.13	322.24	4.69	-86.44
COC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C(Cl)C=C1C(=O)[O-]	REAL300017307618	0	36	-2.0	-98.25	326.67	4.27	-93.98
O=C([O-])C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1Br	REAL300017307619	0	32	-2.0	-96.60	310.27	4.52	-92.08
CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC(C(=O)[O-])=C1F	REAL300017307620	0	35	-2.0	-113.62	318.88	4.68	-108.94
CC1=CC(F)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017307621	0	35	-2.0	-97.01	316.12	4.55	-92.46
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1Cl	REAL300017307622	0	35	-2.0	-104.02	318.27	4.78	-99.24
CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC(C(=O)[O-])=C1Cl	REAL300017307623	0	35	-2.0	-110.82	325.27	4.98	-105.84
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307624	0	35	-2.0	-95.58	315.16	4.85	-90.73
COC1=CC(Cl)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017307625	0	36	-2.0	-111.11	326.01	4.25	-106.86
O=C([O-])C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(OC(F)(F)F)=C1	REAL300017307626	0	36	-2.0	-98.88	333.22	4.32	-94.56
O=C([O-])C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C([N+](=O)[O-])=C1	REAL300017307627	0	34	-2.0	-94.54	314.38	5.91	-88.63
O=C([O-])C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)S1	REAL300017307628	0	29	-2.0	-102.95	287.05	3.13	-99.82
O=C([O-])CC1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307629	0	35	-2.0	-99.21	316.18	4.79	-94.42
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017307630	0	34	-2.0	-103.41	320.60	5.11	-98.30
CC1=CC(C)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(C)=C1CC(=O)[O-]	REAL300017307631	0	44	-2.0	-100.56	351.10	6.51	-94.05
O=C([O-])C1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1[N+](=O)[O-]	REAL300017307632	0	34	-2.0	-123.07	309.22	5.60	-117.47
CC(C)(C)C1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C(C(=O)[O-])S1	REAL300017307633	0	41	-2.0	-108.53	347.35	6.07	-102.46
CC1=C(Cl)C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017307634	0	35	-2.0	-106.43	327.91	5.10	-101.33
CC1=C(F)C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017307635	0	35	-2.0	-105.26	319.28	4.71	-100.55
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC2=CC=CC=C21	REAL300017307636	0	38	-2.0	-104.32	335.08	6.14	-98.18
N#CC1=C(Cl)C=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307637	0	31	-1.0	-51.02	290.39	3.85	-47.17
CC1=CC=C(C#N)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307638	0	34	-1.0	-54.09	292.68	4.20	-49.89
COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C(=O)N(C)C	REAL300017307639	0	44	-1.0	-54.75	363.48	3.73	-51.02
CC1CC2=CC(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=CC(Cl)=C2O1	REAL300017307640	0	38	-1.0	-52.19	339.28	4.57	-47.62
CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017307641	0	35	-1.0	-49.41	309.80	4.64	-44.77
CC1=CC=C(Br)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307642	0	33	-1.0	-50.11	294.59	4.38	-45.73
COC(=O)C1=COC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307643	0	33	-1.0	-54.19	305.47	2.20	-51.99
COC1=CC=CC=C1N1C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=N1	REAL300017307644	0	41	-1.0	-57.86	353.28	4.21	-53.65
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN=C3C=CSC3=C2)CCO1	REAL300017307645	0	32	-1.0	-52.06	298.22	2.91	-49.15
CC(=O)N(C)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307646	0	40	-1.0	-54.66	344.15	4.08	-50.58
COC1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)SC=C1	REAL300017307647	0	31	-1.0	-55.36	287.75	1.79	-53.57
CC(=O)NC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1C	REAL300017307648	0	40	-1.0	-59.16	340.14	3.27	-55.89
O=C([O-])[C@@H]1CN(S(=O)(=O)CCCC(F)(F)F)CCO1	REAL300017307649	0	32	-1.0	-53.83	290.50	3.10	-50.73
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=NOC3=CC=CC=C32)CCO1	REAL300017307650	0	35	-1.0	-53.53	313.37	3.48	-50.05
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C3NC(=O)COC3=CC=C2)CCO1	REAL300017307651	0	36	-1.0	-49.71	306.64	1.17	-48.54
CN1CCCC2=CC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C21	REAL300017307652	0	42	-1.0	-52.84	340.17	4.03	-48.81
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(C(F)(F)F)N=C2)CCO1	REAL300017307653	0	32	-1.0	-47.22	301.73	2.74	-44.48
CC1=CC=C(Cl)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307654	0	33	-1.0	-50.25	292.49	4.32	-45.93
COC1=CC=CC(OC)=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307655	0	38	-1.0	-55.57	320.19	3.92	-51.65
CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CN=C1Cl	REAL300017307656	0	32	-1.0	-48.05	296.23	2.66	-45.39
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C3NC(=O)C=CC3=C2)CCO1	REAL300017307657	0	36	-1.0	-53.36	316.94	2.52	-50.84
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CSC([N+](=O)[O-])=C2)CCO1	REAL300017307658	0	29	-1.0	-48.25	286.75	3.22	-45.03
CC(C)(C)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)S1	REAL300017307659	0	39	-1.0	-49.37	338.58	5.10	-44.27
CC1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1C#N	REAL300017307660	0	34	-1.0	-50.14	293.98	3.90	-46.24
COC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC(OC)=C1	REAL300017307661	0	38	-1.0	-53.12	324.57	2.07	-51.05
N#CC1=CC=C(Cl)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307662	0	31	-1.0	-51.39	291.85	4.05	-47.34
CN1C=NC2=CC(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=CC=C21	REAL300017307663	0	36	-1.0	-55.79	313.86	4.81	-50.98
CC1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C2=NC=CC=C2C=C1	REAL300017307664	0	38	-1.0	-54.65	310.48	4.89	-49.76
CCC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1CC	REAL300017307665	0	42	-1.0	-50.69	342.64	6.02	-44.67
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307666	0	38	-1.0	-47.86	317.28	5.53	-42.33
CC1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1Cl	REAL300017307667	0	33	-1.0	-50.33	291.44	4.30	-46.03
COC(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C(C)O1	REAL300017307668	0	36	-1.0	-46.04	314.31	2.66	-43.38
CC1=C(C)SC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307669	0	33	-1.0	-50.02	298.52	3.85	-46.17
CC1=CC=CC(F)=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307670	0	33	-1.0	-50.80	281.25	4.26	-46.54
NC1=NC=C(Cl)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307671	0	31	-1.0	-48.05	283.27	1.32	-46.73
CCC1=NC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)S1	REAL300017307672	0	32	-1.0	-50.08	295.60	2.04	-48.04
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2C2=CC=NO2)CCO1	REAL300017307673	0	36	-1.0	-54.84	301.31	4.90	-49.94
COC(=O)C1=NSC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307674	0	32	-1.0	-58.17	301.02	2.22	-55.95
COC(=O)C1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)SC=N1	REAL300017307675	0	32	-1.0	-58.36	294.63	1.51	-56.85
CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC(C)=C1F	REAL300017307676	0	36	-1.0	-48.85	312.58	4.80	-44.05
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C3CCNC(=O)C3=C2)CCO1	REAL300017307677	0	38	-1.0	-64.07	325.14	1.92	-62.15
O=C([O-])[C@@H]1CN(S(=O)(=O)N2CCC3(CC2)OCCO3)CCO1	REAL300017307678	0	41	-1.0	-49.86	330.33	1.50	-48.36
COC(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CN1C	REAL300017307679	0	37	-1.0	-52.96	326.75	3.56	-49.40
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN=CC(Cl)=C2)CCO1	REAL300017307680	0	29	-1.0	-48.38	277.33	2.15	-46.23
CC1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1F	REAL300017307681	0	33	-1.0	-55.22	287.97	4.00	-51.22
CC(C)C(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307682	0	41	-1.0	-49.39	348.80	5.27	-44.12
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=CC(Cl)=CC=C2F)CCO1	REAL300017307683	0	33	-1.0	-52.79	312.07	4.68	-48.11
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=CC=C(F)C(Cl)=C2)CCO1	REAL300017307684	0	33	-1.0	-50.64	312.73	4.73	-45.91
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(F)C=CC=C2Cl)CCO1	REAL300017307685	0	30	-1.0	-53.02	280.68	4.22	-48.80
CC1=CC(F)=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307686	0	33	-1.0	-51.33	293.40	4.19	-47.14
COC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CN=C1Cl	REAL300017307687	0	33	-1.0	-47.88	306.39	1.41	-46.47
N#CC1=CC=C(F)C(CS(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307688	0	34	-1.0	-54.87	316.19	4.56	-50.31
COC(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=N1	REAL300017307689	0	35	-1.0	-51.59	316.28	2.28	-49.31
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(Cl)C=CN=C2Cl)CCO1	REAL300017307690	0	29	-1.0	-50.08	283.01	2.84	-47.24
COCC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307691	0	37	-1.0	-50.74	321.40	3.17	-47.57
COC1=CC(C#N)=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307692	0	35	-1.0	-49.94	310.32	3.69	-46.25
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307693	0	36	-1.0	-52.76	337.09	4.63	-48.13
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC3=C(C=C2Cl)NC(=O)O3)CCO1	REAL300017307694	0	33	-1.0	-51.23	302.80	1.16	-50.07
CCOC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=N1	REAL300017307695	0	36	-1.0	-49.24	314.58	1.07	-48.17
CS(=O)(=O)CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307696	0	39	-1.0	-61.76	351.36	1.65	-60.11
CC(=O)NC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1F	REAL300017307697	0	37	-1.0	-54.43	327.54	2.47	-51.96
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C21	REAL300017307698	0	44	-1.0	-67.24	358.02	5.07	-62.17
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC3=C2OCO3)CCO1	REAL300017307699	0	33	-1.0	-52.19	291.67	2.08	-50.11
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307700	0	36	-1.0	-46.71	308.41	4.71	-42.00
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307701	0	40	-1.0	-57.35	350.21	0.79	-56.56
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C2CC1	REAL300017307702	0	47	-1.0	-56.79	378.72	5.44	-51.35
COC(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C(F)(F)F	REAL300017307703	0	39	-1.0	-50.01	350.48	4.93	-45.08
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307704	0	39	-1.0	-49.87	331.30	5.58	-44.29
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CSC3=CC=CC=C32)CCO1	REAL300017307705	0	33	-1.0	-49.93	296.63	4.58	-45.35
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(Cl)=CC=C2C(F)(F)F)CCO1	REAL300017307706	0	33	-1.0	-50.91	310.74	5.44	-45.47
COCCNC(=O)C1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307707	0	44	-1.0	-56.02	377.10	1.66	-54.36
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307708	0	43	-1.0	-51.05	366.13	4.87	-46.18
CCOC(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1C	REAL300017307709	0	42	-1.0	-52.72	358.24	5.58	-47.14
CCOC(=O)CC1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307710	0	42	-1.0	-55.74	364.36	5.81	-49.93
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1OC	REAL300017307711	0	41	-1.0	-51.94	357.66	3.21	-48.73
CCOC(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C(F)C=C1C	REAL300017307712	0	42	-1.0	-50.69	360.23	5.46	-45.23
O=C([O-])[C@@H]1CN(S(=O)(=O)CCC2=CC=CC(Cl)=C2)CCO1	REAL300017307713	0	36	-1.0	-51.58	327.52	5.47	-46.11
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307714	0	39	-1.0	-54.45	344.92	4.98	-49.47
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC(C3=CC=CC=C3)=C2)CCO1	REAL300017307715	0	40	-1.0	-50.63	340.43	6.84	-43.79
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307716	0	44	-1.0	-54.09	385.48	1.23	-52.86
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=CC=CC=C2Br)CCO1	REAL300017307717	0	33	-1.0	-50.65	306.91	4.72	-45.93
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CN1C	REAL300017307718	0	42	-1.0	-51.61	367.60	4.67	-46.94
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(F)C=CC=C2OC(F)(F)F)CCO1	REAL300017307719	0	34	-1.0	-53.55	313.33	4.31	-49.24
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(C(F)F)C=C2)CCO1	REAL300017307720	0	33	-1.0	-49.66	300.51	4.37	-45.29
CC1=NC(Cl)=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307721	0	32	-1.0	-48.64	284.15	2.42	-46.22
CC1=NC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C(Br)N1C	REAL300017307722	0	33	-1.0	-56.49	306.40	2.86	-53.63
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN=CC([N+](=O)[O-])=C2)CCO1	REAL300017307723	0	31	-1.0	-51.20	288.92	2.31	-48.89
COC(=O)C(C)(C)CS(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307724	0	38	-1.0	-51.33	314.45	3.38	-47.95
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307725	0	43	-1.0	-56.77	358.07	4.30	-52.47
COC(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(F)=C1	REAL300017307726	0	36	-1.0	-52.17	322.34	4.02	-48.15
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307727	0	41	-1.0	-54.86	361.09	2.81	-52.05
CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C(=O)OC(C)C	REAL300017307728	0	45	-1.0	-50.15	378.47	6.29	-43.86
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307729	0	42	-1.0	-56.62	369.99	2.67	-53.95
COC(=O)C1(CS(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)CCCC1	REAL300017307730	0	42	-1.0	-54.80	340.52	4.60	-50.20
COCC1=CC(Cl)=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307731	0	37	-1.0	-49.50	337.38	3.69	-45.81
CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1C(F)(F)F	REAL300017307732	0	36	-1.0	-48.57	319.97	4.97	-43.60
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(OC3=CC=C(Cl)C=C3)C=C2)CCO1	REAL300017307733	0	41	-1.0	-49.80	371.74	6.80	-43.00
COC(=O)CC1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307734	0	39	-1.0	-56.03	342.50	4.90	-51.13
O=C([O-])[C@@H]1CN(S(=O)(=O)CC23CCC(CC2)C3)CCO1	REAL300017307735	0	40	-1.0	-50.61	315.04	4.84	-45.77
O=C([O-])[C@@H]1CN(S(=O)(=O)CCC2=CC=CC=C2Br)CCO1	REAL300017307736	0	36	-1.0	-53.64	327.97	5.44	-48.20
COC(=O)C1(CS(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)CCC1	REAL300017307737	0	39	-1.0	-54.10	328.51	3.81	-50.29
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(C(F)(F)F)S2)CCO1	REAL300017307738	0	30	-1.0	-49.35	298.91	3.64	-45.71
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307739	0	43	-1.0	-52.27	375.43	3.83	-48.44
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307740	0	46	-1.0	-51.88	397.29	4.76	-47.12
COC(=O)C1(CS(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)CCCCC1	REAL300017307741	0	45	-1.0	-56.50	347.76	5.54	-50.96
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307742	0	38	-1.0	-56.37	336.02	4.42	-51.95
CN1C=C([N+](=O)[O-])C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=N1	REAL300017307743	0	32	-1.0	-60.73	290.32	2.32	-58.41
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CNC3=CC=CC=C32)CCO1	REAL300017307744	0	34	-1.0	-53.47	296.93	3.33	-50.14
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1)=C2	REAL300017307745	0	43	-1.0	-56.29	365.37	7.30	-48.99
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=CC=CC(Cl)=C2Br)CCO1	REAL300017307746	0	33	-1.0	-50.06	321.66	5.15	-44.91
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=CC=CC(F)=C2Br)CCO1	REAL300017307747	0	33	-1.0	-50.55	312.53	4.74	-45.81
COC1=CC=C(Br)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1F	REAL300017307748	0	34	-1.0	-56.61	312.47	3.63	-52.98
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307749	0	40	-1.0	-52.81	340.00	5.77	-47.04
CC(C)(CCS(=O)(=O)N1CCO[C@H](C(=O)[O-])C1)C1CC1	REAL300017307750	0	42	-1.0	-51.22	329.81	4.89	-46.33
O=C([O-])[C@@H]1CN(S(=O)(=O)C=CC2=CC=CC=C2Cl)CCO1	REAL300017307751	0	34	-1.0	-49.82	312.47	5.05	-44.77
CC(F)(F)CCCS(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307752	0	35	-1.0	-53.50	305.81	3.60	-49.90
O=C([O-])[C@@H]1CN(S(=O)(=O)CCCC2=CC=CC=C2)CCO1	REAL300017307753	0	39	-1.0	-52.03	333.10	5.71	-46.32
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C(F)C(F)=C1F	REAL300017307754	0	32	-2.0	-92.43	306.71	3.99	-88.44
CC1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C(C(N)=O)O1	REAL300017307755	0	34	-1.0	-47.55	295.98	-1.29	-48.84
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1OC	REAL300017307756	0	43	-2.0	-115.32	369.60	4.56	-110.76
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307757	0	36	-2.0	-98.44	317.94	3.86	-94.58
O=C([O-])C1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1F	REAL300017307758	0	32	-2.0	-102.03	294.89	3.93	-98.10
CCCC1=CC=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307759	0	39	-1.0	-51.51	320.53	6.11	-45.40
O=C([O-])[C@@H]1CN(S(=O)(=O)CC2=NOC3=C2CCCC3)CCO1	REAL300017307760	0	39	-1.0	-52.47	328.50	4.15	-48.32
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CSC=C2C(F)F)CCO1	REAL300017307761	0	30	-1.0	-51.79	283.76	3.49	-48.30
O=C([O-])[C@@H]1CN(S(=O)(=O)CCC2=CC=CC(F)=C2)CCO1	REAL300017307762	0	36	-1.0	-52.00	317.19	5.03	-46.97
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307763	0	46	-1.0	-51.15	381.95	6.33	-44.82
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC3=CC=NC=C32)CCO1	REAL300017307764	0	35	-1.0	-60.11	296.70	3.66	-56.45
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=CC=C21	REAL300017307765	0	50	-1.0	-60.79	392.21	5.92	-54.87
COC(=O)C1=CN(C)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307766	0	37	-1.0	-58.37	326.00	3.71	-54.66
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C21	REAL300017307767	0	44	-1.0	-52.52	361.06	3.55	-48.97
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C3CCN(C(=O)C4CC4)C3=C2)CCO1	REAL300017307768	0	45	-1.0	-60.36	376.27	6.12	-54.24
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C21	REAL300017307769	0	44	-1.0	-68.71	366.40	5.40	-63.31
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN(C3CCC3)N=C2)CCO1	REAL300017307770	0	37	-1.0	-53.32	316.10	3.12	-50.20
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=NN2C2CCC2)CCO1	REAL300017307771	0	37	-1.0	-48.94	312.44	3.28	-45.66
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=NN2CC2CCC2)CCO1	REAL300017307772	0	40	-1.0	-48.17	330.87	4.17	-44.00
O=C([O-])C1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307773	0	34	-3.0	-172.85	322.42	4.59	-168.26
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307774	0	36	-2.0	-118.79	313.24	3.42	-115.37
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307775	0	32	-3.0	-173.81	296.71	2.62	-171.19
O=C([O-])C1=CC=C(O)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307775	1	33	-2.0	-108.97	300.14	1.73	-107.24
O=C([O-])C1=CC=NC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307776	0	31	-2.0	-100.70	290.99	2.10	-98.60
CC1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(C(=O)[O-])=NN1	REAL300017307777	0	32	-2.0	-104.92	284.89	1.83	-103.09
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307778	0	35	-2.0	-112.23	304.82	4.40	-107.83
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C(Cl)O1	REAL300017307779	0	29	-2.0	-97.38	290.83	2.83	-94.55
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN=C(C3=CC=CC=C3)S2)CCO1	REAL300017307780	0	36	-1.0	-50.88	333.08	4.34	-46.54
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C3NC(=O)COC3=C2)CCO1	REAL300017307781	0	36	-1.0	-51.80	316.27	0.69	-51.11
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(Br)C=CO2)CCO1	REAL300017307782	0	27	-1.0	-49.51	266.49	2.15	-47.36
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN=C3CCCCN32)CCO1	REAL300017307783	0	37	-1.0	-50.39	307.11	3.58	-46.81
COC1=C(F)C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1F	REAL300017307784	0	34	-1.0	-48.59	311.41	3.02	-45.57
COC1=CC(F)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1F	REAL300017307785	0	34	-1.0	-49.94	303.30	2.72	-47.22
CCCCCOC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C(C)C	REAL300017307786	0	55	-1.0	-49.70	440.00	8.07	-41.63
COC1=CC(C(C)C)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C	REAL300017307787	0	46	-1.0	-50.60	361.64	5.05	-45.55
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307788	0	40	-1.0	-51.44	333.79	4.77	-46.67
CC1=CSC(C)=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307789	0	33	-1.0	-49.37	286.32	4.07	-45.30
CC1CC2=CC=CC(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=C2O1	REAL300017307790	0	38	-1.0	-55.01	320.95	4.08	-50.93
CC(C)(C)C1=NC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)S1	REAL300017307791	0	38	-1.0	-48.87	334.91	3.10	-45.77
N#CC1(C2=CC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C2)CC1	REAL300017307792	0	38	-1.0	-51.12	334.57	5.65	-45.47
COC1=C(F)C=CC(F)=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307793	0	34	-1.0	-52.74	303.36	4.04	-48.70
CC1=C(Br)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C(C)S1	REAL300017307794	0	33	-1.0	-51.02	303.69	4.56	-46.46
CC1=CC(Cl)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(Br)=C1	REAL300017307795	0	33	-1.0	-51.23	311.24	5.48	-45.75
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C21	REAL300017307796	0	47	-1.0	-65.58	373.57	5.42	-60.16
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(Cl)C=CC3=C2OCCO3)CCO1	REAL300017307797	0	36	-1.0	-54.33	318.27	4.05	-50.28
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C21	REAL300017307798	0	44	-1.0	-59.77	365.01	5.08	-54.69
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CSC=C2Cl)CCO1	REAL300017307799	0	27	-1.0	-48.50	264.65	2.62	-45.88
CN1N=C(Br)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307800	0	30	-1.0	-46.72	286.46	1.63	-45.09
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN=CC(C(F)(F)F)=C2)CCO1	REAL300017307801	0	32	-1.0	-48.97	299.43	2.61	-46.36
CC1=NN2C=CC=NC2=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307802	0	35	-1.0	-60.05	305.75	3.01	-57.04
O=C([O-])[C@@H]1CN(S(=O)(=O)N2C[C@@H]3CCC[C@@H]3C2)CCO1	REAL300017307803	0	39	-1.0	-50.28	311.32	3.42	-46.86
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CNC3=CC(Br)=CC=C32)CCO1	REAL300017307804	0	34	-1.0	-51.59	318.20	3.93	-47.66
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC3=NON=C3C=C2)CCO1	REAL300017307805	0	31	-1.0	-47.44	280.46	2.25	-45.19
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC3=CC=CC=C3S2)CCO1	REAL300017307806	0	33	-1.0	-50.71	304.37	4.89	-45.82
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CNC3=C(Br)C=CC=C23)CCO1	REAL300017307807	0	34	-1.0	-52.62	317.40	3.86	-48.76
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN=C3NC=C(Cl)C=C23)CCO1	REAL300017307808	0	33	-1.0	-60.89	309.05	3.08	-57.81
CN1N=C(C2CC2)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307809	0	37	-1.0	-49.86	316.48	3.23	-46.63
CC1=CC(C)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(C)=C1F	REAL300017307810	0	39	-1.0	-48.12	314.99	5.56	-42.56
COC1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1OC	REAL300017307811	0	38	-1.0	-52.25	317.14	3.29	-48.96
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C3OCCNC(=O)C3=C2)CCO1	REAL300017307812	0	39	-1.0	-60.18	333.86	0.69	-59.49
N#CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1Br	REAL300017307813	0	31	-1.0	-48.23	306.06	4.37	-43.86
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=COC3=CC=CC=C32)CCO1	REAL300017307814	0	33	-1.0	-52.95	292.39	3.60	-49.35
COC1=CC=C(F)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1OC	REAL300017307815	0	38	-1.0	-54.92	325.00	3.76	-51.16
COC(=O)C1=C(Br)OC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307816	0	33	-1.0	-50.87	324.87	2.81	-48.06
CN1C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(C2CCCC2)=N1	REAL300017307817	0	43	-1.0	-52.03	346.57	4.06	-47.97
N#CC1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C2=CC=CC=C2S1	REAL300017307818	0	34	-1.0	-50.24	316.37	5.39	-44.85
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1OC(F)(F)F	REAL300017307819	0	36	-2.0	-109.75	337.79	4.58	-105.17
CN1C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(C2CC2)=N1	REAL300017307820	0	37	-1.0	-52.54	316.39	3.19	-49.35
O=C([O-])[C@@H]1CN(C(=O)CC2=C(Cl)C=CC=C2Cl)CCO1	REAL300017307821	0	32	-1.0	-53.35	297.55	7.28	-46.07
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(OC(F)F)C=C2)CCO1	REAL300017307822	0	34	-1.0	-50.98	305.58	3.02	-47.96
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CNC3=CC=C(Br)C=C32)CCO1	REAL300017307823	0	34	-1.0	-58.55	317.45	3.87	-54.68
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(F)C=CC3=C2OCO3)CCO1	REAL300017307824	0	33	-1.0	-54.93	295.02	2.66	-52.27
CN1N=NC2=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=CC=C21	REAL300017307825	0	35	-1.0	-58.26	309.71	1.86	-56.40
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(Cl)=CC(Cl)=C2[O-])CCO1	REAL300017307826	0	30	-2.0	-89.99	301.22	3.07	-86.92
CC1=CC(C)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1Br	REAL300017307827	0	36	-1.0	-51.62	311.42	5.00	-46.62
CC1(C)CCCN(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C1	REAL300017307828	0	41	-1.0	-49.07	316.12	3.79	-45.28
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC3=CC(F)=CC(Cl)=C3OC2)CCO1	REAL300017307829	0	36	-1.0	-47.91	334.48	4.56	-43.35
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C3C=COC3=C(F)C=C2)CCO1	REAL300017307830	0	33	-1.0	-51.98	293.93	3.60	-48.38
CN1C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(C2CCC2)=N1	REAL300017307831	0	40	-1.0	-52.09	329.68	3.57	-48.52
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307832	0	48	-1.0	-50.64	372.34	6.93	-43.71
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC(C(F)(F)C(F)(F)F)=C2)CCO1	REAL300017307833	0	36	-1.0	-52.40	336.76	5.34	-47.06
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(Cl)SC=C2)CCO1	REAL300017307834	0	27	-1.0	-49.59	263.00	2.62	-46.97
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN(CC3CCC3)N=C2)CCO1	REAL300017307835	0	40	-1.0	-54.08	340.31	4.08	-50.00
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(C3CC3)C=CS2)CCO1	REAL300017307836	0	34	-1.0	-51.22	299.53	4.50	-46.72
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(Cl)=CC=C2OCC2CC2)CCO1	REAL300017307837	0	41	-1.0	-52.19	360.65	6.28	-45.91
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307838	0	43	-1.0	-56.74	356.13	1.84	-54.90
COC1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C2=NC=CC=C2C=C1	REAL300017307839	0	39	-1.0	-61.98	331.10	4.64	-57.34
CCCC1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307840	0	39	-1.0	-50.62	330.63	5.63	-44.99
COC(=O)C1=NN(C)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307841	0	36	-1.0	-53.68	319.26	1.67	-52.01
N#CC1=CC=C(F)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307842	0	31	-1.0	-48.50	280.70	3.44	-45.06
CN1N=C2CCCC2=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307843	0	37	-1.0	-51.07	309.64	2.95	-48.12
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C2)CCO1	REAL300017307844	0	34	-1.0	-48.57	322.00	4.79	-43.78
COC(=O)C1=CC2=CC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C2C=C1	REAL300017307845	0	42	-1.0	-53.93	366.22	6.37	-47.56
CC(C)(C)N1N=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307846	0	39	-1.0	-49.26	310.69	3.16	-46.10
CC(C)(C)N1C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=N1	REAL300017307847	0	39	-1.0	-49.76	330.73	3.15	-46.61
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CNN=C2C2CCC2)CCO1	REAL300017307848	0	37	-1.0	-49.89	305.92	2.15	-47.74
CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CN=C1C(F)(F)F	REAL300017307849	0	35	-1.0	-50.71	317.23	3.25	-47.46
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(F)=CC(C(F)(F)F)=C2)CCO1	REAL300017307850	0	33	-1.0	-47.45	311.05	4.53	-42.92
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(CF)C=C2)CCO1	REAL300017307851	0	33	-1.0	-50.71	294.32	4.26	-46.45
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(C(F)(F)F)SC=C2)CCO1	REAL300017307852	0	30	-1.0	-50.51	289.63	3.83	-46.68
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CSC(C(F)(F)F)=C2)CCO1	REAL300017307853	0	30	-1.0	-50.47	297.32	3.56	-46.91
O=C([O-])[C@@H]1CN(S(=O)(=O)N2CCC(F)(F)CC2)CCO1	REAL300017307854	0	35	-1.0	-48.44	292.79	2.59	-45.85
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(C(F)(F)F)C(Cl)=C2)CCO1	REAL300017307855	0	33	-1.0	-46.91	317.45	4.88	-42.03
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2C(F)F)CCO1	REAL300017307856	0	33	-1.0	-57.68	289.10	4.84	-52.84
CCCC(=O)C1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307857	0	41	-1.0	-61.68	350.81	5.46	-56.22
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC3=CC=CC=C3CCC2)CCO1	REAL300017307858	0	41	-1.0	-50.86	334.31	6.54	-44.32
CC1(C)OC(=O)C2=CC(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=CC=C21	REAL300017307859	0	40	-1.0	-53.43	345.81	5.15	-48.28
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC3=CC(Cl)=CC=C3OC2)CCO1	REAL300017307860	0	36	-1.0	-50.14	327.97	4.48	-45.66
O=C([O-])[C@@H]1CN(S(=O)(=O)N2CC3=CC=CC=C3C2)CCO1	REAL300017307861	0	36	-1.0	-49.70	308.71	3.86	-45.84
N#CC1=CC=C(OC(F)F)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307862	0	35	-1.0	-46.42	320.11	3.97	-42.45
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(N3C(=O)CCC3=O)N=C2)CCO1	REAL300017307863	0	39	-1.0	-61.46	340.37	3.39	-58.07
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CSC=C2C(F)(F)F)CCO1	REAL300017307864	0	30	-1.0	-52.28	288.57	3.71	-48.57
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC(C3CC3)=C2)CCO1	REAL300017307865	0	37	-1.0	-51.66	314.77	5.57	-46.09
COC1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=CS1	REAL300017307866	0	31	-1.0	-49.68	285.72	1.95	-47.73
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(F)=CC=C2C(F)(F)F)CCO1	REAL300017307867	0	33	-1.0	-51.16	300.41	4.99	-46.17
COC(=O)C1=C(C)SC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307868	0	36	-1.0	-50.62	330.55	3.77	-46.85
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(C3CC3)C=C2F)CCO1	REAL300017307869	0	37	-1.0	-54.07	316.88	5.45	-48.62
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=NN2C2CCCC2)CCO1	REAL300017307870	0	40	-1.0	-48.58	329.68	3.99	-44.59
CCC(C)N1N=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307871	0	39	-1.0	-48.60	325.34	3.33	-45.27
CNC(=O)NC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307872	0	39	-1.0	-54.29	337.28	1.00	-53.29
CS(=O)(=O)C1=CSC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307873	0	33	-1.0	-56.57	320.17	-0.08	-56.65
CN(C1CCCCCC1)S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307874	0	44	-1.0	-48.94	335.35	4.37	-44.57
COC1=CC(F)=C(F)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307875	0	34	-1.0	-46.07	302.16	3.39	-42.68
CN1C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(C2CCOCC2)=N1	REAL300017307876	0	44	-1.0	-51.67	361.89	2.47	-49.20
CC(F)(F)C1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307877	0	36	-1.0	-52.39	318.77	4.99	-47.40
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC(OC(F)F)=C2)CCO1	REAL300017307878	0	34	-1.0	-51.49	304.80	3.04	-48.45
O=C([O-])[C@@H]1CN(S(=O)(=O)N2CCC(C3=CC=CC=C3)CC2)CCO1	REAL300017307879	0	45	-1.0	-50.76	361.56	6.09	-44.67
COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)S1	REAL300017307880	0	31	-1.0	-49.92	290.03	1.88	-48.04
CC1=CC(C)=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C2=NC=CC=C12	REAL300017307881	0	41	-1.0	-56.95	328.76	5.44	-51.51
O=C([O-])[C@@H]1CN(S(=O)(=O)N2CCC(C(F)(F)F)CC2)CCO1	REAL300017307882	0	38	-1.0	-51.13	321.58	3.54	-47.59
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN(CCF)N=C2)CCO1	REAL300017307883	0	33	-1.0	-50.55	298.22	2.16	-48.39
CCOCC1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307884	0	40	-1.0	-51.66	342.47	4.15	-47.51
O=C([O-])C1=C(F)C=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1F	REAL300017307885	0	32	-2.0	-124.96	298.71	3.90	-121.06
O=C([O-])C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC(F)=C1F	REAL300017307886	0	32	-2.0	-105.20	304.86	4.12	-101.08
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307887	0	40	-1.0	-50.24	344.88	4.68	-45.56
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN(C3CCCCC3)N=C2)CCO1	REAL300017307888	0	43	-1.0	-48.94	352.63	4.38	-44.56
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(OC3=CC=CC=C3)C=C2)CCO1	REAL300017307889	0	41	-1.0	-50.84	356.73	6.36	-44.48
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2CF)CCO1	REAL300017307890	0	33	-1.0	-52.83	288.20	4.59	-48.24
CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC(C)=C1Br	REAL300017307891	0	36	-1.0	-48.92	323.25	5.21	-43.71
CCN1N=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1Cl	REAL300017307892	0	33	-1.0	-48.17	301.25	2.11	-46.06
O=C([O-])[C@@H]1CN(S(=O)(=O)C=CC2=CC=CC=C2Br)CCO1	REAL300017307893	0	34	-1.0	-49.74	316.49	5.14	-44.60
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1)=C2	REAL300017307894	0	36	-1.0	-50.34	351.41	4.65	-45.69
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(F)C=C(Br)C=C2F)CCO1	REAL300017307895	0	30	-1.0	-48.46	296.12	4.34	-44.12
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(C(F)(F)F)N=C2F)CCO1	REAL300017307896	0	32	-1.0	-48.13	303.24	2.52	-45.61
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(F)C=CC3=CN=C(Cl)C=C32)CCO1	REAL300017307897	0	35	-1.0	-60.01	318.83	4.52	-55.49
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC3=CN=C(Cl)C=C32)CCO1	REAL300017307898	0	35	-1.0	-60.88	313.61	4.14	-56.74
CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C2=CC=CC=C12	REAL300017307899	0	39	-1.0	-55.15	319.31	6.00	-49.15
COC1=CC=C(Br)C(F)=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307900	0	34	-1.0	-52.44	317.36	4.44	-48.00
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(OCCF)C=C2)CCO1	REAL300017307901	0	37	-1.0	-53.66	324.26	3.81	-49.85
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=CC=C21	REAL300017307902	0	44	-1.0	-51.64	369.70	4.94	-46.70
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(F)C(Cl)=C2F)CCO1	REAL300017307903	0	30	-1.0	-53.62	289.65	3.90	-49.72
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)O1	REAL300017307904	0	36	-1.0	-59.86	329.86	-0.28	-60.14
CN1C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(C2=CC=CC=C2)=N1	REAL300017307905	0	40	-1.0	-52.91	337.84	4.60	-48.31
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(NC(=O)C(F)(F)F)C=N2)CCO1	REAL300017307906	0	36	-1.0	-53.55	337.54	0.85	-52.70
O=C([O-])[C@@H]1CN(S(=O)(=O)C=CC2=CC=C(F)C=C2)CCO1	REAL300017307907	0	34	-1.0	-50.70	304.64	4.69	-46.01
O=C([O-])[C@@H]1CN(S(=O)(=O)C=CC2=CC=CC(Br)=C2)CCO1	REAL300017307908	0	34	-1.0	-50.01	318.78	5.26	-44.75
O=C([O-])[C@@H]1CN(S(=O)(=O)C=CC2=CC=C(Br)C=C2)CCO1	REAL300017307909	0	34	-1.0	-50.19	319.52	5.25	-44.94
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(C3CC3)S2)CCO1	REAL300017307910	0	34	-1.0	-49.66	309.40	4.77	-44.89
COC(=O)C1CCCCN1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307911	0	41	-1.0	-58.00	325.81	3.70	-54.30
CC1(C)CCC(C)(C)C2=CC(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=CC=C21	REAL300017307912	0	52	-1.0	-50.57	395.10	7.62	-42.95
N#CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017307913	0	33	-1.0	-50.88	311.00	4.28	-46.60
COC1=CC=C(C=C(C)S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307914	0	41	-1.0	-51.12	342.01	4.52	-46.60
COC(=O)C=CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307915	0	40	-1.0	-52.11	353.01	5.34	-46.77
CCOC(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=NN1	REAL300017307916	0	36	-1.0	-51.53	326.42	1.25	-50.28
CCOC(=O)C1=N[N-]C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307916	1	35	-2.0	-95.58	322.37	1.12	-94.46
CCOC(=O)C1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=N[N-]1	REAL300017307916	1	35	-2.0	-95.57	322.47	1.12	-94.45
COC1=CSC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1OC	REAL300017307917	0	35	-1.0	-52.97	318.58	1.53	-51.44
CC1(C)[C@@H]2CC[C@@]1(C)CN(C(=O)N1CCO[C@H](C(=O)[O-])C1)C2	REAL300017307918	0	47	-1.0	-55.01	328.78	7.60	-47.41
O=C([O-])[C@@H]1CN(S(=O)(=O)N2C[C@@H]3CCCC[C@@H]3C2)CCO1	REAL300017307919	0	42	-1.0	-49.00	326.39	3.87	-45.13
CN(CCC1=CC=CC=C1)S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307920	0	41	-1.0	-52.89	342.39	5.18	-47.71
O=C([O-])[C@@H]1CN(C(=O)N(C2=CC=CC=C2)C2=CC=CC=C2)CCO1	REAL300017307921	0	41	-1.0	-54.66	325.97	9.28	-45.38
O=C([O-])[C@@H]1CN(C(=O)N2CCC(CC3=CC=CC=C3)CC2)CCO1	REAL300017307922	0	47	-1.0	-55.06	356.80	9.12	-45.94
CC(C)(C)OC(=O)N1CCN(C(=O)N2CCO[C@H](C(=O)[O-])C2)CC1	REAL300017307923	0	48	-1.0	-45.02	359.44	5.64	-39.38
COC(=O)C1CCN(C(=O)N2CCO[C@H](C(=O)[O-])C2)CC1	REAL300017307924	0	40	-1.0	-46.75	313.22	5.55	-41.20
CN(C(=O)N1CCO[C@H](C(=O)[O-])C1)C1CCS(=O)(=O)C1	REAL300017307925	0	37	-1.0	-52.94	296.69	1.56	-51.38
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307926	0	49	-1.0	-52.78	373.07	6.14	-46.64
COC(=O)C1CN(C(=O)N2CCO[C@H](C(=O)[O-])C2)CCO1	REAL300017307927	0	38	-1.0	-53.92	305.43	3.97	-49.95
COC1=C(Br)C=CC(F)=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307928	0	34	-1.0	-51.48	315.49	4.55	-46.93
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC(Cl)=C2OC(F)F)CCO1	REAL300017307929	0	34	-1.0	-54.14	315.99	4.41	-49.73
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(F)C(OC(F)F)=C2)CCO1	REAL300017307930	0	34	-1.0	-50.64	311.02	3.11	-47.53
CN1N=C2C=CC=CC2=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307931	0	36	-1.0	-50.83	307.98	3.35	-47.48
CC(=O)OC1CCN(C(=O)N2CCO[C@H](C(=O)[O-])C2)CC1	REAL300017307932	0	40	-1.0	-48.62	314.40	5.79	-42.83
CN1C=CC2=CC(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)=CC=C21	REAL300017307933	0	37	-1.0	-54.16	319.29	5.23	-48.93
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC(F)=C2C(F)(F)F)CCO1	REAL300017307934	0	33	-1.0	-53.47	298.80	4.90	-48.57
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(Cl)=C3OCCCOC3=C2)CCO1	REAL300017307935	0	39	-1.0	-50.92	344.46	3.96	-46.96
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(Cl)=C(Cl)S2)CCO1	REAL300017307936	0	27	-1.0	-46.31	290.65	3.55	-42.76
CN1N=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1Cl	REAL300017307937	0	30	-1.0	-50.03	282.19	1.36	-48.67
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307938	0	43	-1.0	-52.16	357.85	5.83	-46.33
CC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC2=C1N(C)C(=O)C2(C)C	REAL300017307939	0	47	-1.0	-51.69	383.84	5.36	-46.33
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(Cl)N=C3C=C(Cl)C=CN32)CCO1	REAL300017307940	0	33	-1.0	-47.33	321.83	4.87	-42.46
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(C(=O)C(F)F)C=C2)CCO1	REAL300017307941	0	35	-1.0	-51.21	317.77	4.08	-47.13
COC(=O)[C@@H]1CCCN1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307942	0	38	-1.0	-54.23	322.71	2.95	-51.28
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC(OC3=CC=CC=C3)=C2)CCO1	REAL300017307943	0	41	-1.0	-54.75	354.23	6.29	-48.46
CC(F)(F)C1=CC=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307944	0	36	-1.0	-58.72	305.98	5.36	-53.36
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C3NC(=O)C(F)(F)C3=C2)CCO1	REAL300017307945	0	35	-1.0	-56.48	320.44	2.04	-54.44
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(Cl)C3=NSN=C32)CCO1	REAL300017307946	0	31	-1.0	-50.74	306.43	2.26	-48.48
CC(=O)OC1CCCN(C(=O)N2CCO[C@H](C(=O)[O-])C2)C1	REAL300017307947	0	40	-1.0	-62.76	314.60	5.80	-56.96
COCN1N=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307948	0	34	-1.0	-50.05	298.66	-0.31	-50.36
CC1=CC(Cl)=NC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307949	0	32	-1.0	-50.46	284.32	2.45	-48.01
C=C(C)COC1=CC=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307950	0	41	-1.0	-51.16	349.21	5.08	-46.08
CCN1C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(C2CC2)=N1	REAL300017307951	0	40	-1.0	-52.31	338.02	4.07	-48.24
CC1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C2=NSN=C2C=C1	REAL300017307952	0	34	-1.0	-52.51	298.81	2.55	-49.96
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC3=CC=C(Cl)C=C3C=C2)CCO1	REAL300017307953	0	36	-1.0	-50.85	328.18	6.24	-44.61
CC(=O)OC1CCN(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C1	REAL300017307954	0	38	-1.0	-53.00	325.62	2.63	-50.37
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(Cl)=CC(C3=CC=CC=C3)=C2)CCO1	REAL300017307955	0	40	-1.0	-50.16	356.50	7.40	-42.76
CCC1=CC(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=CC=C1Br	REAL300017307956	0	36	-1.0	-48.52	324.58	5.33	-43.19
CC1=NN(C2CCCC2)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307957	0	43	-1.0	-48.86	351.67	4.58	-44.28
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(Cl)=CS2)CCO1	REAL300017307958	0	27	-1.0	-47.12	275.04	2.93	-44.19
COCCC1=CC=C(OC)C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307959	0	44	-1.0	-51.18	366.20	3.78	-47.40
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC3=CC=CC=C3C=C2Cl)CCO1	REAL300017307960	0	36	-1.0	-53.98	316.12	5.88	-48.10
CN1N=C2CCOCC2=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307961	0	38	-1.0	-49.71	315.72	1.14	-48.57
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2C2CC2)CCO1	REAL300017307962	0	37	-1.0	-51.97	296.95	4.99	-46.98
CC1(C)CCN(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)CC1	REAL300017307963	0	41	-1.0	-48.87	315.79	3.37	-45.50
CC(=O)OCC1CCN(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)CC1	REAL300017307964	0	44	-1.0	-54.39	361.27	4.20	-50.19
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307965	0	44	-1.0	-61.74	377.02	3.92	-57.82
O=C([O-])[C@@H]1CN(S(=O)(=O)N2CCN(CC(F)F)CC2)CCO1	REAL300017307966	0	40	-1.0	-49.21	328.04	1.19	-48.02
COC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(C)=N1	REAL300017307967	0	36	-1.0	-49.94	299.43	0.48	-49.46
COC1=NC=C(C)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307968	0	36	-1.0	-51.93	309.76	1.28	-50.65
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(OC3CCOCC3)C=C2)CCO1	REAL300017307969	0	45	-1.0	-49.78	368.19	3.82	-45.96
COC1=NC=C(Cl)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307970	0	33	-1.0	-49.59	305.02	1.13	-48.46
COC1=NC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C	REAL300017307971	0	36	-1.0	-49.43	312.86	0.87	-48.56
CC(C)CN1C=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=N1	REAL300017307972	0	39	-1.0	-54.13	332.98	3.56	-50.57
CC1=NN(C(C)C)C=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307973	0	39	-1.0	-51.76	324.97	3.03	-48.73
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CSC(C(F)(F)F)=N2)CCO1	REAL300017307974	0	29	-1.0	-46.44	293.56	1.41	-45.03
N#CC1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)SC=C1	REAL300017307975	0	28	-1.0	-54.14	277.64	2.89	-51.25
O=C([O-])[C@@H]1CN(S(=O)(=O)C=CC2=CC=C(Cl)C=C2Cl)CCO1	REAL300017307976	0	34	-1.0	-47.91	329.20	5.57	-42.34
CC(C)N1N=CC=C1S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307977	0	36	-1.0	-49.41	307.16	2.71	-46.70
COC(=O)C1=NC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1C	REAL300017307978	0	38	-1.0	-49.68	332.32	2.82	-46.86
N#CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307979	0	33	-1.0	-58.18	300.05	5.48	-52.70
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=NN2CC2CC2)CCO1	REAL300017307980	0	37	-1.0	-48.93	313.31	3.33	-45.60
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=NN2C2=CC=CC=C2)CCO1	REAL300017307981	0	37	-1.0	-51.61	321.08	4.61	-47.00
COC1=NOC(CS(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)=C1	REAL300017307982	0	33	-1.0	-52.40	298.06	-0.27	-52.67
O=C([O-])[C@@H]1CN(S(=O)(=O)N2CCC3=CC=CN=C32)CCO1	REAL300017307983	0	35	-1.0	-59.01	300.66	3.83	-55.18
CC1=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=NN1C(C)C	REAL300017307984	0	39	-1.0	-54.88	323.99	3.09	-51.79
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC(C3CC3(F)F)=C2)CCO1	REAL300017307985	0	37	-1.0	-53.49	327.05	5.69	-47.80
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CN=CC(C(F)F)=C2)CCO1	REAL300017307986	0	32	-1.0	-54.20	294.78	2.56	-51.64
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C=C1	REAL300017307987	0	44	-1.0	-50.69	375.91	7.01	-43.68
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(C3CC3(F)F)C=C2)CCO1	REAL300017307988	0	37	-1.0	-53.74	326.19	5.63	-48.11
O=C([O-])[C@@H]1CN(C(=O)N2CCC(C(F)(F)F)CC2)CCO1	REAL300017307989	0	37	-1.0	-44.32	296.00	5.84	-38.48
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CNC3=CC(Cl)=CC=C32)CCO1	REAL300017307990	0	34	-1.0	-51.57	313.64	3.83	-47.74
O=C([O-])[C@@H]1CN(C(=O)N2CC=C(Br)CC2)CCO1	REAL300017307991	0	32	-1.0	-43.21	271.49	5.48	-37.73
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC(C(F)F)=CC=C2F)CCO1	REAL300017307992	0	33	-1.0	-55.93	302.48	4.34	-51.59
CN(C1CCS(=O)(=O)C1)S(=O)(=O)N1CCO[C@H](C(=O)[O-])C1	REAL300017307993	0	38	-1.0	-56.48	321.81	-0.85	-57.33
O=C([O-])[C@@H]1CN(S(=O)(=O)N2CC3CCC(C2)O3)CCO1	REAL300017307994	0	37	-1.0	-48.56	297.72	1.53	-47.03
N#CC1CCN(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)CC1	REAL300017307995	0	36	-1.0	-54.87	304.35	2.91	-51.96
O=C([O-])C1CC2=CC=C(S(=O)(=O)N3CCO[C@H](C(=O)[O-])C3)C=C2C1	REAL300017307996	0	39	-2.0	-95.72	339.35	5.86	-89.86
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2C2CC2(F)F)CCO1	REAL300017307997	0	37	-1.0	-49.49	315.19	5.69	-43.80
CC1=CC=C(S(=O)(=O)N2CCO[C@H](C(=O)[O-])C2)C(Cl)=C1Cl	REAL300017307998	0	33	-1.0	-48.97	305.01	4.70	-44.27
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=CC=C(OC(F)(F)F)C=C2F)CCO1	REAL300017307999	0	34	-1.0	-52.51	313.61	3.14	-49.37
O=C([O-])[C@@H]1CN(S(=O)(=O)C2=C(F)N(C3=CC=CC=C3)N=C2)CCO1	REAL300017308000	0	37	-1.0	-51.14	333.53	4.51	-46.63
CC1=CC=C(CS(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1F	REAL300017308403	0	40	-1.0	-43.14	331.62	5.51	-37.63
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CC#N)C=C1	REAL300017308404	0	38	-1.0	-44.76	325.07	5.23	-39.53
COC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC(F)=C1F	REAL300017308405	0	40	-1.0	-41.69	342.47	5.03	-36.66
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017308406	0	46	-1.0	-44.17	360.57	5.67	-38.50
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017308407	0	52	-1.0	-39.62	360.46	6.44	-33.18
CC1=NC2=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=CC=C2C=C1	REAL300017308408	0	42	-1.0	-47.86	328.83	6.01	-41.85
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017308409	0	42	-1.0	-47.24	339.50	6.32	-40.92
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017308410	0	45	-1.0	-43.65	360.61	2.51	-41.14
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308411	0	48	-1.0	-42.00	397.16	5.79	-36.21
CCCN1C=NC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308412	0	40	-1.0	-48.23	319.40	6.16	-42.07
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017308413	0	35	-1.0	-36.61	315.98	5.07	-31.54
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017308413	1	34	-2.0	-114.03	325.45	5.88	-108.15
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C#N)SC=C1	REAL300017308414	0	32	-1.0	-39.31	277.22	3.18	-36.13
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1CCC(F)CC1	REAL300017308415	0	43	-1.0	-43.37	328.31	5.14	-38.23
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C1Cl	REAL300017308416	0	37	-1.0	-39.81	312.30	5.37	-34.44
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017308417	0	40	-1.0	-46.11	324.92	5.26	-40.85
CC1=CSC(C2=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C2)=N1	REAL300017308418	0	43	-1.0	-43.77	363.05	5.75	-38.02
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1F	REAL300017308419	0	40	-1.0	-53.60	360.48	5.33	-48.27
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-][C@H](CC(=O)[O-])C(C)C)=C1F	REAL300017308419	1	39	-2.0	-127.78	357.27	5.13	-122.65
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308420	0	43	-1.0	-60.32	353.94	6.00	-54.32
CC1=C(Br)C=CC=C1CS(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308421	0	40	-1.0	-41.60	338.49	5.78	-35.82
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017308422	0	37	-1.0	-41.51	318.67	5.52	-35.99
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017308423	0	34	-1.0	-38.54	320.69	5.11	-33.43
CC1=CC(C(N)=O)=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308424	0	41	-1.0	-50.69	332.80	1.73	-48.96
CCCCCCCCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308425	0	59	-1.0	-42.54	463.11	8.99	-33.55
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308426	0	49	-1.0	-52.49	392.70	6.40	-46.09
CCC1CCN(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)CC1	REAL300017308427	0	45	-1.0	-40.90	318.53	4.43	-36.47
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017308428	0	40	-1.0	-40.26	325.87	5.99	-34.27
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1F	REAL300017308429	0	40	-1.0	-43.88	331.92	5.55	-38.33
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017308430	0	40	-1.0	-42.70	339.02	5.88	-36.82
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308431	0	38	-1.0	-40.71	325.35	4.99	-35.72
COC1=CC2=C(C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C(=O)NCCC2	REAL300017308432	0	49	-1.0	-50.27	385.16	3.33	-46.94
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)S2)C1	REAL300017308433	0	45	-1.0	-43.97	373.13	4.52	-39.45
CC1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)SC2=CC=C(C#N)C=C12	REAL300017308434	0	41	-1.0	-42.61	341.76	6.88	-35.73
COC1CCN(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)CC1	REAL300017308435	0	43	-1.0	-38.85	324.24	2.97	-35.88
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017308436	0	37	-1.0	-41.33	321.90	5.63	-35.70
CCC(C)OC1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308437	0	47	-1.0	-45.26	368.00	5.96	-39.30
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC(C)CC(F)(F)F	REAL300017308438	0	39	-1.0	-38.30	316.49	4.26	-34.04
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017308439	0	41	-1.0	-48.34	338.21	6.22	-42.12
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C2)=N1	REAL300017308440	0	46	-1.0	-43.41	366.51	3.96	-39.45
COC1=CC(F)=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308441	0	38	-1.0	-54.89	307.39	4.60	-50.29
COC(=O)C1=C(C)C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)O1	REAL300017308442	0	40	-1.0	-44.00	335.87	3.73	-40.27
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-][C@H](CC(=O)[O-])C(C)C)O1	REAL300017308442	1	39	-2.0	-117.72	336.54	3.65	-114.07
CCC1=NC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CN1CC1CC1	REAL300017308443	0	47	-1.0	-51.19	369.55	7.43	-43.76
CC(=O)N1CC2=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C2C1	REAL300017308444	0	45	-1.0	-46.89	366.07	4.46	-42.43
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017308445	0	37	-1.0	-44.19	323.35	3.60	-40.59
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017308446	0	37	-1.0	-48.95	326.06	4.03	-44.92
CCCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1C(C)C	REAL300017308447	0	53	-1.0	-42.91	407.94	7.28	-35.63
CC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C(C)=C1[N+](=O)[O-]	REAL300017308448	0	42	-1.0	-45.53	337.80	6.61	-38.92
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C2CC2)C=NN1C	REAL300017308449	0	41	-1.0	-44.04	327.51	3.80	-40.24
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017308450	0	47	-1.0	-43.95	380.11	6.83	-37.12
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017308451	0	48	-1.0	-43.91	400.13	7.34	-36.57
COC(CS(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C1=CC=C(F)C=C1	REAL300017308452	0	44	-1.0	-41.33	346.20	5.57	-35.76
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017308453	0	46	-1.0	-45.15	360.75	5.71	-39.44
COC(=O)NC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1Cl	REAL300017308454	0	42	-1.0	-44.58	364.52	2.88	-41.70
COC(=O)C1=CC=CC2=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=CC=C12	REAL300017308455	0	46	-1.0	-44.65	365.94	6.98	-37.67
COC(=O)NC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1C	REAL300017308456	0	45	-1.0	-44.39	361.29	3.35	-41.04
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1(C(F)F)CCCC1	REAL300017308457	0	43	-1.0	-38.53	329.14	5.29	-33.24
CCOC1(CS(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)CCOCC1	REAL300017308458	0	48	-1.0	-41.25	358.42	2.74	-38.51
CCOC(CS(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C1CC1	REAL300017308459	0	44	-1.0	-41.29	338.66	4.55	-36.74
COC(=O)C1=CC(F)=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1F	REAL300017308460	0	40	-1.0	-43.03	334.64	4.81	-38.22
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-][C@H](CC(=O)[O-])C(C)C)=C1F	REAL300017308460	1	39	-2.0	-123.31	342.59	4.98	-118.33
CC(=O)N1CCC2=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C(Cl)C=C21	REAL300017308461	0	45	-1.0	-56.81	372.69	5.57	-51.24
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(F)(F)F)=NN1C	REAL300017308462	0	37	-1.0	-41.14	324.83	2.75	-38.39
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017308463	0	45	-1.0	-43.71	376.98	8.51	-35.20
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308464	0	37	-1.0	-36.13	315.59	5.52	-30.61
CC1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1Br	REAL300017308465	0	37	-1.0	-40.79	308.90	5.64	-35.15
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308466	0	40	-1.0	-46.14	330.13	5.62	-40.52
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017308467	0	42	-1.0	-44.68	341.53	1.78	-42.90
COC1=CC(Br)=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308468	0	38	-1.0	-41.34	327.61	4.19	-37.15
COC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C1[N+](=O)[O-]	REAL300017308469	0	40	-1.0	-42.54	338.33	4.80	-37.74
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308470	0	40	-1.0	-37.38	328.58	6.10	-31.28
COCCN1C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=N1	REAL300017308471	0	41	-1.0	-45.00	343.19	1.59	-43.41
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308472	0	47	-1.0	-44.27	364.68	5.56	-38.71
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017308473	0	41	-1.0	-45.85	347.18	4.60	-41.25
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017308474	0	42	-1.0	-41.50	348.52	6.45	-35.05
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017308475	0	34	-1.0	-38.51	309.66	4.65	-33.86
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017308476	0	37	-1.0	-42.98	316.62	4.90	-38.08
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017308477	0	41	-1.0	-54.40	340.26	2.24	-52.16
CCN1C(=O)OC2=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C21	REAL300017308478	0	43	-1.0	-43.04	358.55	4.95	-38.09
CC1=C(Br)C=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308479	0	37	-1.0	-39.35	306.88	5.39	-33.96
COCC1=CC=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308480	0	41	-1.0	-42.53	320.66	4.24	-38.29
COC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C1Br	REAL300017308481	0	38	-1.0	-40.84	326.40	4.20	-36.64
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1	REAL300017308482	0	37	-1.0	-49.80	336.42	1.19	-48.61
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017308483	0	37	-1.0	-42.72	327.45	3.03	-39.69
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1	REAL300017308484	0	45	-1.0	-44.45	353.93	5.49	-38.96
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1	REAL300017308485	0	42	-1.0	-45.87	355.23	0.97	-44.90
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1F	REAL300017308486	0	45	-1.0	-45.16	376.36	2.04	-43.12
CCC(=O)NCC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C1OC	REAL300017308487	0	51	-1.0	-46.61	407.68	3.44	-43.17
CCC1=CC=C(CS(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308488	0	43	-1.0	-43.25	347.74	6.17	-37.08
COC1=CC=C(Br)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308489	0	38	-1.0	-41.10	321.49	4.24	-36.86
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017308490	0	49	-1.0	-45.50	390.23	4.67	-40.83
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308491	0	43	-1.0	-53.47	358.65	2.64	-50.83
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017308492	0	36	-1.0	-40.64	325.11	4.19	-36.45
CC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C1Br	REAL300017308493	0	39	-1.0	-41.25	334.61	5.49	-35.76
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308494	0	39	-1.0	-65.64	328.30	5.64	-60.00
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC(C#N)=C1	REAL300017308495	0	35	-1.0	-37.69	317.70	5.37	-32.32
CCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1Br	REAL300017308496	0	41	-1.0	-41.01	348.24	5.13	-35.88
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017308497	0	48	-1.0	-42.44	398.34	3.44	-39.00
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017308498	0	37	-1.0	-48.54	315.22	4.75	-43.79
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308499	0	47	-1.0	-43.58	386.16	6.20	-37.38
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCOC(C)(C)C1	REAL300017308500	0	43	-1.0	-41.06	319.82	2.97	-38.09
COC1=C(C)C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1C	REAL300017308501	0	44	-1.0	-44.73	356.24	4.88	-39.85
CC(C)CCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308502	0	50	-1.0	-42.65	394.74	6.38	-36.27
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017308503	0	48	-1.0	-43.56	376.80	6.27	-37.29
CC(C)COC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308504	0	47	-1.0	-42.76	375.77	5.78	-36.98
CCCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308505	0	44	-1.0	-42.76	355.67	5.08	-37.68
COC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1Cl	REAL300017308506	0	38	-1.0	-41.07	321.99	4.10	-36.97
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017308507	0	38	-1.0	-42.82	330.66	4.49	-38.33
COC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1C	REAL300017308508	0	41	-1.0	-42.90	326.34	4.33	-38.57
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C1OC(C)C	REAL300017308509	0	47	-1.0	-43.44	366.43	5.89	-37.55
COC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C(C)=C1	REAL300017308510	0	41	-1.0	-42.60	324.03	4.09	-38.51
COCCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308511	0	45	-1.0	-46.05	367.80	3.55	-42.50
COCCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1C	REAL300017308512	0	48	-1.0	-46.02	381.87	4.52	-41.50
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1F	REAL300017308513	0	37	-1.0	-47.18	310.21	4.83	-42.35
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308514	0	45	-1.0	-50.26	367.24	3.90	-46.36
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017308515	0	49	-1.0	-44.23	381.48	3.70	-40.53
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL300017308516	0	44	-1.0	-56.94	345.53	4.19	-52.75
CC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C(Br)=C1	REAL300017308517	0	37	-1.0	-42.16	317.92	5.33	-36.83
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl	REAL300017308518	0	40	-1.0	-64.12	348.06	2.55	-61.57
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308519	0	40	-1.0	-42.17	334.71	6.18	-35.99
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL300017308520	0	35	-1.0	-39.72	318.83	4.78	-34.94
CC1=CC(Br)=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308521	0	37	-1.0	-38.01	310.99	5.62	-32.39
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1C	REAL300017308522	0	42	-1.0	-49.12	326.89	7.08	-42.04
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308523	0	40	-1.0	-60.44	342.10	5.68	-54.76
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308524	0	43	-1.0	-48.73	349.72	2.71	-46.02
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F	REAL300017308525	0	38	-1.0	-40.66	325.26	5.76	-34.90
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(C#N)=C1	REAL300017308526	0	35	-1.0	-37.99	318.85	4.78	-33.21
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308527	0	50	-1.0	-49.82	394.43	5.77	-44.05
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017308528	0	46	-1.0	-48.01	391.67	1.84	-46.17
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308529	0	42	-1.0	-48.54	359.24	0.16	-48.38
CC(=O)NCCC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)S1	REAL300017308530	0	44	-1.0	-48.03	379.54	2.97	-45.06
COC(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)O1	REAL300017308531	0	37	-1.0	-42.83	316.72	3.29	-39.54
COC(=O)C1=CC=C(S(=O)(=O)[N-][C@H](CC(=O)[O-])C(C)C)O1	REAL300017308531	1	36	-2.0	-117.77	321.66	2.74	-115.03
CC1=NC(C)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)S1	REAL300017308532	0	36	-1.0	-43.37	308.94	2.66	-40.71
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017308533	0	35	-2.0	-135.40	307.98	5.64	-129.76
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017308533	1	36	-1.0	-46.80	296.81	5.74	-41.06
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017308534	0	37	-1.0	-38.20	332.62	6.02	-32.18
CCOC(=O)C1=C(C)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C(C)N1	REAL300017308535	0	47	-1.0	-43.67	376.37	4.54	-39.13
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017308536	0	34	-1.0	-42.50	289.93	4.99	-37.51
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017308536	1	33	-2.0	-130.57	296.90	5.13	-125.44
CC1=NC(C2=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)S2)=CS1	REAL300017308537	0	40	-1.0	-45.97	362.81	4.63	-41.34
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017308538	0	54	-1.0	-43.60	417.39	7.67	-35.93
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017308539	0	44	-1.0	-46.58	373.76	3.81	-42.77
COC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308540	0	43	-1.0	-41.57	344.59	5.74	-35.83
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017308541	0	36	-1.0	-44.60	308.79	6.19	-38.41
COC1=CC(F)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1OC	REAL300017308542	0	42	-1.0	-44.13	334.23	3.37	-40.76
COC1=CC(C)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1OC	REAL300017308543	0	45	-1.0	-42.44	347.41	4.41	-38.03
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017308544	0	35	-2.0	-127.52	331.98	7.13	-120.39
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017308544	1	36	-1.0	-42.31	320.59	6.87	-35.44
CC1=CC2=CC=CN=C2C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308545	0	42	-1.0	-62.93	334.41	5.93	-57.00
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017308546	0	37	-1.0	-48.87	321.58	4.92	-43.95
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL300017308547	0	39	-1.0	-45.54	325.45	0.16	-45.38
CC1=CC(Cl)=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308548	0	37	-1.0	-38.04	306.43	5.52	-32.52
CCOC(=O)C1CCCN1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308549	0	45	-1.0	-43.49	354.33	4.92	-38.57
CNC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CN1C	REAL300017308550	0	42	-1.0	-47.06	347.40	1.69	-45.37
COC1=CC(C)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C(C)=C1	REAL300017308551	0	44	-1.0	-43.59	339.41	4.91	-38.68
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017308552	0	42	-1.0	-43.04	338.78	3.69	-39.35
COC(=O)C1=CC=C(CS(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308553	0	43	-1.0	-42.46	359.66	5.39	-37.07
COC(=O)C1CCN(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)CC1	REAL300017308554	0	45	-1.0	-47.30	335.39	3.84	-43.46
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017308555	0	45	-1.0	-43.51	358.19	4.11	-39.40
COC(=O)C1=CC=CC(CS(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308556	0	43	-1.0	-45.50	353.62	5.65	-39.85
CCOC(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)O1	REAL300017308557	0	40	-1.0	-43.27	339.64	4.10	-39.17
CCOC(=O)C1=CC=C(S(=O)(=O)[N-][C@H](CC(=O)[O-])C(C)C)O1	REAL300017308557	1	39	-2.0	-118.83	343.89	3.71	-115.12
COC(=O)CCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308558	0	47	-1.0	-46.40	389.58	5.13	-41.27
COC1=CC(C)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1C	REAL300017308559	0	44	-1.0	-41.37	338.99	5.11	-36.26
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017308560	0	38	-1.0	-44.23	313.96	4.74	-39.49
CCOC(=O)CCCS(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308561	0	42	-1.0	-41.94	343.76	4.22	-37.72
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017308562	0	37	-1.0	-40.59	310.00	6.35	-34.24
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017308562	1	36	-2.0	-126.90	320.86	6.03	-120.87
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017308563	0	36	-1.0	-44.54	313.35	6.28	-38.26
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017308563	1	35	-2.0	-123.68	319.04	6.23	-117.45
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308564	0	39	-1.0	-49.66	311.79	6.28	-43.38
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017308565	0	36	-1.0	-48.15	317.16	5.96	-42.19
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Br)C=CS1	REAL300017308566	0	31	-1.0	-40.68	280.52	3.91	-36.77
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Br)C=CS1	REAL300017308566	1	30	-2.0	-122.02	291.17	3.85	-118.17
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017308567	0	38	-1.0	-43.40	316.39	4.27	-39.13
CC1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C2=CC=CN=C2C=C1	REAL300017308568	0	42	-1.0	-45.75	328.44	5.22	-40.53
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017308569	0	36	-1.0	-40.82	316.61	3.44	-37.38
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017308570	0	42	-1.0	-56.16	339.07	3.76	-52.40
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017308571	0	33	-1.0	-38.91	294.63	3.36	-35.55
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017308571	1	32	-2.0	-111.57	311.74	3.27	-108.30
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017308572	0	36	-1.0	-38.56	303.48	4.79	-33.77
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017308573	0	36	-1.0	-38.57	327.21	5.18	-33.39
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308574	0	43	-1.0	-51.41	353.02	3.35	-48.06
CCN1C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C([N+](=O)[O-])=N1	REAL300017308575	0	39	-1.0	-53.60	325.62	4.60	-49.00
CCN1C=C(S(=O)(=O)[N-][C@H](CC(=O)[O-])C(C)C)C([N+](=O)[O-])=N1	REAL300017308575	1	38	-2.0	-133.26	333.64	5.41	-127.85
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017308576	0	36	-1.0	-47.16	306.76	5.55	-41.61
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017308576	1	35	-2.0	-137.29	318.26	5.50	-131.79
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017308577	0	36	-1.0	-37.19	311.51	5.02	-32.17
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017308578	0	41	-1.0	-41.89	353.74	4.74	-37.15
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017308579	0	36	-1.0	-42.40	313.04	6.26	-36.14
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017308579	1	35	-2.0	-124.62	318.96	6.24	-118.38
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017308580	0	48	-1.0	-44.91	394.09	7.33	-37.58
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F	REAL300017308581	0	42	-1.0	-60.15	368.03	0.83	-59.32
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F	REAL300017308581	1	41	-2.0	-105.66	345.55	0.93	-104.73
CCC(=O)C1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308582	0	42	-1.0	-48.86	339.58	5.50	-43.36
CCOC(=O)N1CCN(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)CC1	REAL300017308583	0	47	-1.0	-40.05	350.84	3.45	-36.60
COC1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C2=CC=C(Cl)N=C2C=C1	REAL300017308584	0	43	-1.0	-45.54	356.32	5.36	-40.18
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017308585	0	44	-1.0	-44.25	363.69	5.80	-38.45
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2NC=CC=C12	REAL300017308586	0	37	-1.0	-54.43	310.16	3.16	-51.27
CC(C)CCN(CCC(C)C)S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308587	0	56	-1.0	-39.22	404.26	7.50	-31.72
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1	REAL300017308588	0	42	-1.0	-47.41	355.97	0.76	-46.65
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(F)=C1	REAL300017308589	0	37	-1.0	-41.00	305.21	5.06	-35.94
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1	REAL300017308590	0	40	-1.0	-42.15	341.88	1.82	-40.33
CCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C2=CC=CC=C12	REAL300017308591	0	47	-1.0	-45.50	366.41	6.74	-38.76
CCOC1=CC=C(C)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308592	0	44	-1.0	-44.38	340.81	6.07	-38.31
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017308593	0	39	-1.0	-47.21	331.00	4.15	-43.06
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017308594	0	41	-1.0	-48.14	338.10	5.34	-42.80
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017308595	0	36	-1.0	-38.46	321.22	5.41	-33.05
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1C#N	REAL300017308596	0	35	-1.0	-57.74	297.84	4.89	-52.85
CCOCCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308597	0	48	-1.0	-46.22	389.65	4.52	-41.70
CCCCCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308598	0	50	-1.0	-42.66	398.67	6.64	-36.02
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017308599	0	36	-1.0	-46.10	304.21	6.28	-39.82
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017308599	1	35	-2.0	-128.18	315.95	6.31	-121.87
COC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C1F	REAL300017308600	0	40	-1.0	-41.98	335.83	4.90	-37.08
COC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C(Cl)C=C1Cl	REAL300017308601	0	40	-1.0	-50.88	353.58	6.21	-44.67
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308602	0	44	-1.0	-47.57	352.64	4.97	-42.60
COC(=O)CC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)S1	REAL300017308603	0	40	-1.0	-45.06	352.79	4.66	-40.40
COC(=O)C1=CSC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308604	0	37	-1.0	-45.42	331.32	3.70	-41.72
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308605	0	46	-1.0	-41.90	361.07	6.25	-35.65
COC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C1Cl	REAL300017308606	0	40	-1.0	-40.91	343.81	5.27	-35.64
COC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C1C	REAL300017308607	0	43	-1.0	-44.96	353.61	5.19	-39.77
COC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308608	0	40	-1.0	-43.81	341.13	4.71	-39.10
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017308609	0	44	-1.0	-41.59	329.55	6.70	-34.89
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017308610	0	40	-1.0	-45.11	329.52	5.89	-39.22
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC(Br)=C1	REAL300017308611	0	33	-1.0	-39.53	293.16	3.04	-36.49
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017308612	0	38	-1.0	-39.31	338.99	5.45	-33.86
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2COCC2=C1	REAL300017308613	0	39	-1.0	-41.31	312.77	3.58	-37.73
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017308614	0	39	-1.0	-40.63	333.35	-0.57	-41.20
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2N=C(C(C)(C)C)SC2=C1	REAL300017308615	0	48	-1.0	-45.39	389.81	6.23	-39.16
COC(=O)CC1(CS(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)CC1	REAL300017308616	0	43	-1.0	-48.54	346.63	4.47	-44.07
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308617	0	39	-1.0	-45.69	330.39	4.33	-41.36
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C(F)C=C1F	REAL300017308618	0	37	-1.0	-42.54	313.36	4.77	-37.77
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308619	0	41	-1.0	-43.33	337.51	5.47	-37.86
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)C=NN2C(C)C	REAL300017308620	0	46	-1.0	-44.58	366.31	5.91	-38.67
CCCCCCN1C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C(=O)NC1=O	REAL300017308621	0	52	-1.0	-55.40	410.48	5.34	-50.06
CCCCCCN1C=C(S(=O)(=O)[N-][C@H](CC(=O)[O-])C(C)C)C(=O)NC1=O	REAL300017308621	1	51	-2.0	-129.67	418.35	4.70	-124.97
CC1=CN(C2=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C2F)N=C1	REAL300017308622	0	44	-1.0	-44.43	366.36	5.92	-38.51
COC(=O)C1=CC(OC)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)S1	REAL300017308623	0	41	-1.0	-42.89	349.18	3.24	-39.65
CCS(=O)(=O)NCCS(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308624	0	41	-1.0	-48.20	344.88	-1.21	-49.41
CC1=CC(F)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1F	REAL300017308625	0	37	-1.0	-40.69	302.03	4.82	-35.87
CC1=CC(Cl)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1[N+](=O)[O-]	REAL300017308626	0	39	-1.0	-40.77	324.36	5.75	-35.02
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)O1	REAL300017308627	0	31	-1.0	-40.56	282.61	3.10	-37.46
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(Br)O1	REAL300017308627	1	30	-2.0	-118.00	286.87	2.71	-115.29
CC1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)OC2=CC=C(F)C=C12	REAL300017308628	0	40	-1.0	-46.33	334.47	6.03	-40.30
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017308629	0	31	-1.0	-50.46	299.77	4.97	-45.49
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017308629	1	30	-2.0	-115.00	303.06	4.44	-110.56
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017308630	0	37	-1.0	-42.01	328.49	5.54	-36.47
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017308631	0	37	-1.0	-40.88	331.86	6.40	-34.48
CC1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C2=CC(Cl)=CC=C2S1	REAL300017308632	0	40	-1.0	-40.11	343.34	7.10	-33.01
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC2=CC=C(Cl)C=C21	REAL300017308633	0	37	-1.0	-41.21	328.05	6.04	-35.17
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017308634	0	40	-1.0	-44.36	318.88	7.04	-37.32
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017308635	0	40	-1.0	-45.11	338.13	6.73	-38.38
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)C(C(=O)NCC(F)(F)F)=C1	REAL300017308636	0	45	-1.0	-45.01	388.21	2.99	-42.02
CCOC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CN1C	REAL300017308637	0	44	-1.0	-45.86	366.53	5.06	-40.80
CCOC(=O)C1CC2=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C2O1	REAL300017308638	0	48	-1.0	-48.27	396.14	6.22	-42.05
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1	REAL300017308639	0	40	-1.0	-50.16	347.73	1.53	-48.63
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O	REAL300017308640	0	43	-1.0	-43.80	364.95	4.03	-39.77
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2=NC=NN2C)C=C1	REAL300017308641	0	47	-1.0	-44.37	390.17	5.64	-38.73
CC1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)SC2=CC=CC(F)=C12	REAL300017308642	0	40	-1.0	-44.82	335.05	6.53	-38.29
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017308643	0	45	-1.0	-46.58	381.10	1.08	-45.50
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=C(C#N)C=C1F	REAL300017308644	0	34	-2.0	-120.80	315.24	4.64	-116.16
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=C(C#N)C=C1F	REAL300017308644	1	35	-1.0	-39.74	310.61	4.69	-35.05
CC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1N(C)C	REAL300017308645	0	45	-1.0	-43.82	357.45	4.71	-39.11
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)N1C	REAL300017308646	0	34	-1.0	-41.50	300.35	3.00	-38.50
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308647	0	39	-1.0	-35.63	329.25	5.90	-29.73
CSC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1Cl	REAL300017308648	0	38	-1.0	-40.60	330.60	5.83	-34.77
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)C(Cl)=N1	REAL300017308649	0	34	-1.0	-44.33	298.57	2.99	-41.34
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N	REAL300017308650	0	37	-1.0	-59.41	316.55	5.27	-54.14
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017308651	0	46	-1.0	-47.81	381.92	6.47	-41.34
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(N(C)C)=CC=C1Br	REAL300017308652	0	42	-1.0	-42.56	343.47	5.34	-37.22
CC1=NN2C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=NC2=C1Cl	REAL300017308653	0	39	-1.0	-44.32	333.23	3.96	-40.36
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308654	0	40	-1.0	-42.77	334.93	6.15	-36.62
CCC1=NN(C)C(CC)=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308655	0	46	-1.0	-46.34	350.88	4.72	-41.62
CCC1=NOC2=NC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C12	REAL300017308656	0	41	-1.0	-43.76	338.16	1.97	-41.79
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC([N+](=O)[O-])=C1F	REAL300017308657	0	39	-1.0	-42.90	329.92	5.61	-37.29
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308658	0	40	-1.0	-42.85	324.61	5.71	-37.14
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017308659	0	37	-1.0	-54.09	319.60	3.88	-50.21
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017308660	0	37	-1.0	-41.11	338.34	5.88	-35.23
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O	REAL300017308661	0	42	-1.0	-48.29	358.74	2.82	-45.47
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017308662	0	33	-1.0	-48.38	310.85	3.32	-45.06
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017308662	1	32	-2.0	-109.60	310.76	3.16	-106.44
COC(=O)C1CCCCC1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308663	0	46	-1.0	-61.79	346.53	5.38	-56.41
COC(=O)C1(C2=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C2)CC1	REAL300017308664	0	47	-1.0	-46.76	381.17	6.68	-40.08
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN2CCCCC2=N1	REAL300017308665	0	41	-1.0	-49.60	329.81	4.04	-45.56
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(Cl)C=C1C#N	REAL300017308666	0	38	-1.0	-46.31	339.92	5.56	-40.75
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017308667	0	40	-1.0	-39.64	345.46	2.33	-37.31
COC1=CC(Br)=C(F)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308668	0	38	-1.0	-40.74	324.58	5.15	-35.59
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017308669	0	43	-1.0	-42.53	347.55	7.64	-34.89
CCC1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C(C(=O)OC)O1	REAL300017308670	0	43	-1.0	-41.61	360.91	4.25	-37.36
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017308671	0	51	-1.0	-59.23	389.80	6.20	-53.03
COC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C(C)=C1F	REAL300017308672	0	41	-1.0	-44.38	323.33	4.21	-40.17
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017308673	0	54	-1.0	-45.10	386.73	5.63	-39.47
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017308674	0	48	-1.0	-39.29	363.75	4.40	-34.89
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017308675	0	45	-1.0	-42.52	375.20	4.63	-37.89
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308676	0	42	-1.0	-53.81	343.92	6.67	-47.14
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1(C#N)CCCCC1	REAL300017308677	0	44	-1.0	-39.44	330.12	5.19	-34.25
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1(C)CCCCC1	REAL300017308678	0	46	-1.0	-40.70	324.88	5.80	-34.90
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017308679	0	43	-1.0	-42.67	332.76	5.58	-37.09
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017308680	0	37	-1.0	-43.94	321.42	2.86	-41.08
COC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C1F	REAL300017308681	0	38	-1.0	-41.43	312.20	3.60	-37.83
COCCOC1=CC=C(F)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308682	0	45	-1.0	-41.78	365.24	4.70	-37.08
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308683	0	48	-1.0	-44.04	393.60	5.84	-38.20
CC(C)C1=CC=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308684	0	43	-1.0	-40.05	330.73	5.84	-34.21
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017308685	0	48	-1.0	-42.02	378.60	7.61	-34.41
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C2O1	REAL300017308686	0	49	-1.0	-43.21	399.30	7.06	-36.15
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308687	0	46	-1.0	-41.25	366.01	6.80	-34.45
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017308688	0	34	-1.0	-38.60	300.82	5.08	-33.52
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017308688	1	33	-2.0	-111.59	310.46	5.28	-106.31
CC1=C(Cl)SC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308689	0	34	-1.0	-38.50	305.46	4.70	-33.80
COC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C(F)=C1	REAL300017308690	0	38	-1.0	-43.15	304.75	3.42	-39.73
CC1=CC=C(C)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1[N+](=O)[O-]	REAL300017308691	0	42	-1.0	-49.52	329.65	7.01	-42.51
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017308692	0	40	-1.0	-41.90	343.81	5.84	-36.06
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C(C)=C1[N+](=O)[O-]	REAL300017308693	0	44	-1.0	-38.12	365.38	6.74	-31.38
COC(=O)NC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308694	0	42	-1.0	-47.25	349.81	2.21	-45.04
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(N(C)C)=C1	REAL300017308695	0	42	-1.0	-43.99	327.83	4.62	-39.37
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017308696	0	40	-1.0	-44.60	321.75	4.69	-39.91
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017308698	0	37	-1.0	-46.66	316.83	4.92	-41.74
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017308699	0	37	-1.0	-37.25	332.67	5.82	-31.43
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017308700	0	37	-1.0	-38.67	313.29	5.30	-33.37
CC1=CC(Br)=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308701	0	37	-1.0	-40.91	318.33	5.65	-35.26
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308702	0	45	-1.0	-42.16	328.35	2.09	-40.07
CSC1=CC=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308703	0	38	-1.0	-59.61	310.38	5.51	-54.10
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C	REAL300017308704	0	45	-1.0	-48.66	356.44	4.32	-44.34
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017308705	0	46	-1.0	-47.59	363.53	4.53	-43.06
COC1=C(F)C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1[N+](=O)[O-]	REAL300017308706	0	40	-1.0	-41.84	340.28	5.11	-36.73
COC(=O)NC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1[N+](=O)[O-]	REAL300017308707	0	44	-1.0	-43.76	367.79	3.64	-40.12
COC(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C(OC)=C1	REAL300017308708	0	44	-1.0	-55.94	355.72	5.20	-50.74
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308709	0	37	-1.0	-36.22	316.05	5.71	-30.51
CC1=CC(C)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1[N+](=O)[O-]	REAL300017308710	0	42	-1.0	-38.09	341.09	6.09	-32.00
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017308711	0	42	-1.0	-53.63	338.69	5.54	-48.09
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017308712	0	40	-1.0	-51.06	322.10	0.89	-50.17
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C	REAL300017308713	0	44	-1.0	-44.15	357.06	5.20	-38.95
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017308714	0	39	-1.0	-46.33	331.07	4.19	-42.14
COC1=CC(F)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C(F)=C1	REAL300017308715	0	38	-1.0	-44.14	319.20	3.52	-40.62
COC1=CC(F)=C(S(=O)(=O)[N-][C@H](CC(=O)[O-])C(C)C)C(F)=C1	REAL300017308715	1	37	-2.0	-128.14	323.93	3.52	-124.62
CCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C(C)=C1	REAL300017308716	0	44	-1.0	-42.01	340.35	5.41	-36.60
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308717	0	42	-1.0	-41.34	353.26	0.43	-40.91
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CCS(C)(=O)=O	REAL300017308718	0	36	-1.0	-54.76	308.58	-0.74	-55.50
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308719	0	43	-1.0	-48.53	343.98	6.24	-42.29
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017308720	0	38	-1.0	-44.48	319.03	4.51	-39.97
CSC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308721	0	38	-1.0	-43.37	323.00	5.08	-38.29
CCCOC(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308722	0	46	-1.0	-42.23	380.95	6.44	-35.79
CCC(=O)NC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308723	0	44	-1.0	-50.72	359.07	3.75	-46.97
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017308724	0	40	-1.0	-40.60	337.53	5.98	-34.62
CCN(CC1=CC=CC=C1)S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308725	0	45	-1.0	-39.80	343.55	6.50	-33.30
CCN1C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)N=C1C	REAL300017308726	0	40	-1.0	-48.13	323.98	3.96	-44.17
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017308727	0	33	-1.0	-49.15	297.59	3.65	-45.50
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017308728	0	40	-1.0	-57.52	328.57	3.79	-53.73
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017308729	0	39	-1.0	-44.59	311.33	4.57	-40.02
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017308730	0	46	-1.0	-45.96	375.52	5.95	-40.01
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1F	REAL300017308731	0	34	-1.0	-54.91	284.75	4.63	-50.28
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017308731	1	33	-2.0	-124.06	289.57	4.34	-119.72
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017308732	0	34	-1.0	-38.87	294.66	4.82	-34.05
CC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1C(F)(F)F	REAL300017308733	0	40	-1.0	-42.64	337.06	5.50	-37.14
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017308734	0	40	-1.0	-45.46	356.45	4.75	-40.71
CC1=NN(C)C2=NC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C12	REAL300017308735	0	42	-1.0	-46.43	341.92	4.07	-42.36
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017308736	0	37	-1.0	-43.03	331.51	5.45	-37.58
CC1=NOC2=NC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C12	REAL300017308737	0	38	-1.0	-44.57	322.46	0.94	-43.63
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017308738	0	43	-1.0	-42.86	364.17	6.84	-36.02
COCC1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308739	0	41	-1.0	-42.53	331.56	3.95	-38.58
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017308740	0	36	-1.0	-56.11	319.07	5.82	-50.29
COC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C(C(=O)OC)S1	REAL300017308741	0	43	-1.0	-42.77	369.37	5.59	-37.18
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308742	0	40	-1.0	-41.68	323.91	5.89	-35.79
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1Cl	REAL300017308743	0	37	-1.0	-45.05	318.11	5.15	-39.90
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017308744	0	46	-1.0	-55.62	379.32	2.58	-53.04
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017308745	0	41	-1.0	-40.29	350.85	4.52	-35.77
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017308746	0	34	-1.0	-38.62	314.74	5.14	-33.48
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C	REAL300017308747	0	42	-1.0	-42.26	345.28	1.75	-40.51
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308748	0	39	-2.0	-101.50	322.46	5.81	-95.69
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017308749	0	36	-2.0	-104.45	320.27	5.41	-99.04
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017308750	0	43	-2.0	-95.24	367.55	3.13	-92.11
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308751	0	44	-2.0	-111.11	373.41	5.82	-105.29
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308752	0	43	-2.0	-101.24	359.74	5.59	-95.65
COC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1CC(=O)[O-]	REAL300017308753	0	43	-2.0	-105.31	361.56	4.68	-100.63
CC1=CC(C)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1C(=O)[O-]	REAL300017308754	0	42	-2.0	-105.52	342.37	5.97	-99.55
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308755	0	40	-2.0	-104.87	325.76	3.82	-101.05
COC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC(C(=O)[O-])=C1OC	REAL300017308756	0	44	-2.0	-119.21	362.33	4.74	-114.47
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017308757	0	47	-2.0	-96.60	387.50	5.65	-90.95
CCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1C(=O)[O-]	REAL300017308758	0	43	-2.0	-115.66	354.36	5.81	-109.85
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017308759	0	33	-2.0	-113.10	303.18	3.66	-109.44
CC1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C(C(=O)[O-])O1	REAL300017308760	0	36	-2.0	-112.90	297.84	3.68	-109.22
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017308761	0	42	-2.0	-114.81	353.45	4.39	-110.42
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017308762	0	46	-2.0	-98.63	391.03	5.87	-92.76
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017308763	0	40	-2.0	-98.95	352.05	5.62	-93.33
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C1OCC(=O)[O-]	REAL300017308764	0	43	-2.0	-100.98	355.18	5.92	-95.06
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C1OCCCC(=O)[O-]	REAL300017308765	0	49	-2.0	-97.10	404.67	6.47	-90.63
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017308766	0	36	-2.0	-108.27	331.71	5.78	-102.49
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017308767	0	36	-2.0	-103.58	320.37	5.63	-97.95
CC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C(C)=C1C(=O)[O-]	REAL300017308768	0	42	-2.0	-122.32	341.82	5.98	-116.34
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308769	0	39	-2.0	-105.25	322.62	5.34	-99.91
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017308770	0	36	-2.0	-103.91	326.62	5.45	-98.46
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017308771	0	36	-2.0	-103.45	311.73	4.91	-98.54
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017308772	0	36	-2.0	-94.26	326.99	5.26	-89.00
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017308773	0	36	-2.0	-106.01	315.77	4.65	-101.36
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308774	0	39	-2.0	-101.74	332.03	6.05	-95.69
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017308775	0	36	-2.0	-109.95	331.79	5.06	-104.89
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017308776	0	36	-2.0	-107.33	323.64	5.28	-102.05
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1F	REAL300017308777	0	39	-2.0	-111.34	328.02	5.77	-105.57
CCOC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C1F	REAL300017308778	0	43	-1.0	-42.52	363.99	5.66	-36.86
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017308779	0	42	-1.0	-48.44	335.55	5.00	-43.44
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017308780	0	34	-1.0	-54.44	293.75	5.10	-49.34
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308781	0	53	-1.0	-52.69	405.32	7.89	-44.80
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017308782	0	37	-1.0	-45.58	331.89	5.64	-39.94
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017308783	0	35	-1.0	-51.56	319.36	5.09	-46.47
CC(=O)NC1=CC(F)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1Cl	REAL300017308784	0	41	-1.0	-55.95	350.00	4.23	-51.72
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL300017308785	0	42	-1.0	-44.87	339.57	4.57	-40.30
COC1=CC(Cl)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1Cl	REAL300017308786	0	38	-1.0	-39.45	338.96	4.37	-35.08
CCC1=CC=CC(CC)=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308787	0	46	-1.0	-40.24	332.46	7.60	-32.64
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308788	0	46	-1.0	-39.31	362.42	3.11	-36.20
COC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CS1	REAL300017308789	0	37	-1.0	-42.37	330.34	3.74	-38.63
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308790	0	43	-1.0	-41.33	357.02	6.68	-34.65
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017308791	0	45	-1.0	-43.36	382.14	7.53	-35.83
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017308792	0	40	-1.0	-48.30	344.14	5.00	-43.30
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017308793	0	40	-1.0	-44.67	360.86	5.52	-39.15
COC(=O)C1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1C	REAL300017308794	0	43	-1.0	-45.86	338.76	5.41	-40.45
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017308795	0	36	-1.0	-37.01	326.40	5.57	-31.44
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308796	0	38	-1.0	-41.40	330.88	5.34	-36.06
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308797	0	46	-1.0	-45.42	358.73	4.57	-40.85
CCOC(=O)N1CCC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)CC1	REAL300017308798	0	48	-1.0	-38.33	360.24	3.94	-34.39
CC1=NC(C2=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C2)=CO1	REAL300017308799	0	43	-1.0	-49.29	359.03	3.06	-46.23
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017308800	0	33	-1.0	-38.58	302.46	3.41	-35.17
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017308801	0	37	-1.0	-47.59	313.79	4.52	-43.07
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017308801	1	36	-2.0	-127.61	308.85	4.66	-122.95
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017308802	0	37	-1.0	-44.78	301.61	3.03	-41.75
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2CCCN12	REAL300017308803	0	38	-1.0	-51.87	294.92	3.61	-48.26
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017308804	0	42	-1.0	-44.14	336.36	4.62	-39.52
COC1=CC=C(Cl)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308805	0	38	-1.0	-57.53	316.83	4.33	-53.20
COC(=O)C1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C2=CC=CC=C2S1	REAL300017308806	0	43	-1.0	-48.30	360.11	6.97	-41.33
COC(=O)CC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308807	0	43	-1.0	-46.16	359.77	5.50	-40.66
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017308808	0	41	-1.0	-41.50	311.82	5.88	-35.62
CC1=CC=C(N2C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=N2)C=C1	REAL300017308809	0	44	-1.0	-48.35	365.40	5.76	-42.59
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017308810	0	52	-1.0	-58.46	407.99	6.30	-52.16
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017308811	0	52	-1.0	-47.69	406.07	6.08	-41.61
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017308812	0	49	-1.0	-44.19	399.99	5.10	-39.09
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)S1	REAL300017308813	0	36	-1.0	-43.51	321.56	4.38	-39.13
CC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C21	REAL300017308814	0	45	-1.0	-54.49	357.01	5.35	-49.14
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017308815	0	34	-1.0	-40.74	306.74	5.40	-35.34
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017308816	0	34	-1.0	-37.72	312.61	5.31	-32.41
COC1=CC(C)=CC(C)=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308817	0	44	-1.0	-44.02	337.29	6.09	-37.93
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C1C#N	REAL300017308818	0	38	-1.0	-39.02	315.50	5.25	-33.77
COC(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1F	REAL300017308819	0	40	-1.0	-42.70	341.95	4.67	-38.03
COC1=CC=C(Cl)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308820	0	38	-1.0	-42.33	314.68	4.81	-37.52
COC1=CC=C(C)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308821	0	41	-1.0	-41.57	319.34	4.39	-37.18
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017308822	0	35	-1.0	-39.68	323.11	4.88	-34.80
COC1=CC(C)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1Cl	REAL300017308823	0	41	-1.0	-39.29	338.98	4.47	-34.82
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)S1	REAL300017308824	0	40	-1.0	-39.43	347.37	5.16	-34.27
CC(=O)NC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1F	REAL300017308825	0	41	-1.0	-45.58	343.54	3.01	-42.57
COC1=CC(Cl)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1OC	REAL300017308826	0	42	-1.0	-53.43	357.19	3.91	-49.52
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017308827	0	38	-1.0	-43.23	321.95	3.87	-39.36
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017308828	0	37	-1.0	-39.65	319.73	5.42	-34.23
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1C	REAL300017308829	0	45	-1.0	-43.37	369.11	1.24	-42.13
CCOC(=O)C1=CC2=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C2S1	REAL300017308830	0	46	-1.0	-42.14	391.40	7.32	-34.82
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(CC#N)=C1	REAL300017308831	0	38	-1.0	-41.81	317.65	5.53	-36.28
COC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C(Br)=C1	REAL300017308832	0	38	-1.0	-43.07	325.97	3.97	-39.10
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017308833	0	39	-1.0	-52.74	333.70	-0.15	-52.89
CC1=CC2=C(C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)OCO2	REAL300017308834	0	40	-1.0	-40.56	315.62	3.73	-36.83
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308835	0	40	-1.0	-52.22	323.41	5.95	-46.27
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017308836	0	34	-1.0	-38.57	295.38	5.02	-33.55
CC1=CC(F)=CC(C)=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308837	0	40	-1.0	-39.95	316.34	5.69	-34.26
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017308838	0	34	-1.0	-37.42	308.74	5.46	-31.96
COC1=CC2=C(C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)OCC(=O)N2	REAL300017308839	0	44	-1.0	-58.62	364.35	1.17	-57.45
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)S1	REAL300017308840	0	32	-1.0	-38.00	295.54	3.58	-34.42
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017308841	0	35	-1.0	-57.79	298.53	2.74	-55.05
COC1=CN=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308842	0	37	-1.0	-43.24	300.19	1.81	-41.43
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017308843	0	34	-1.0	-44.84	306.87	4.66	-40.18
COC(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1OC	REAL300017308844	0	44	-1.0	-45.23	364.71	4.69	-40.54
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017308845	0	38	-1.0	-43.87	328.07	1.58	-42.29
CCOC1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308846	0	41	-1.0	-44.71	327.84	4.45	-40.26
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL300017308847	0	45	-1.0	-44.79	340.81	5.48	-39.31
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017308848	0	38	-1.0	-40.72	339.45	5.23	-35.49
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017308849	0	36	-2.0	-106.95	328.29	5.96	-100.99
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308850	0	40	-2.0	-112.87	324.92	4.81	-108.06
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017308851	0	37	-2.0	-110.86	314.02	2.88	-107.98
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017308852	0	40	-2.0	-101.04	342.54	5.83	-95.21
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017308853	0	36	-2.0	-110.75	319.27	5.70	-105.05
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017308854	0	42	-2.0	-97.62	354.66	6.14	-91.48
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017308855	0	36	-2.0	-106.57	319.26	4.76	-101.81
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017308856	0	39	-2.0	-99.95	333.39	5.40	-94.55
COC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1C(=O)[O-]	REAL300017308857	0	40	-2.0	-113.81	338.34	4.61	-109.20
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017308858	0	40	-2.0	-99.86	342.17	4.83	-95.03
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017308859	0	40	-2.0	-100.19	348.41	4.90	-95.29
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017308860	0	36	-2.0	-103.93	303.71	4.69	-99.24
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017308861	0	36	-2.0	-103.36	323.55	4.93	-98.43
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308862	0	39	-2.0	-106.02	327.24	5.76	-100.26
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017308863	0	44	-2.0	-95.86	374.93	6.03	-89.83
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017308864	0	36	-2.0	-100.90	310.04	4.73	-96.17
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017308864	1	35	-3.0	-192.96	317.95	4.91	-188.05
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC(C(=O)[O-])=C1C	REAL300017308865	0	42	-2.0	-118.85	338.42	5.86	-112.99
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017308866	0	38	-2.0	-103.87	339.30	5.21	-98.66
COC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C(Cl)C=C1C(=O)[O-]	REAL300017308867	0	40	-2.0	-109.16	334.56	5.12	-104.04
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017308868	0	36	-2.0	-102.79	327.28	5.03	-97.76
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC(C(=O)[O-])=C1F	REAL300017308869	0	39	-2.0	-118.78	328.91	5.59	-113.19
CC1=CC(F)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1C(=O)[O-]	REAL300017308870	0	39	-2.0	-111.04	322.93	5.69	-105.35
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1Cl	REAL300017308871	0	39	-2.0	-111.96	334.49	6.15	-105.81
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC(C(=O)[O-])=C1Cl	REAL300017308872	0	39	-2.0	-115.03	342.33	5.50	-109.53
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308873	0	39	-2.0	-111.22	329.62	5.86	-105.36
COC1=CC(Cl)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1C(=O)[O-]	REAL300017308874	0	40	-2.0	-114.78	334.35	5.15	-109.63
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017308875	0	40	-2.0	-96.25	346.13	5.66	-90.59
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017308876	0	38	-2.0	-105.12	320.42	6.23	-98.89
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017308877	0	33	-2.0	-104.07	303.88	3.74	-100.33
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017308878	0	39	-2.0	-105.34	327.12	5.56	-99.78
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017308879	0	38	-2.0	-112.51	331.28	6.05	-106.46
CC1=CC(C)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C(C)=C1CC(=O)[O-]	REAL300017308880	0	48	-2.0	-113.86	362.41	7.30	-106.56
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017308881	0	38	-2.0	-124.37	324.52	6.67	-117.70
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1	REAL300017308882	0	45	-2.0	-130.05	357.49	6.48	-123.57
CC1=C(Cl)C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1C(=O)[O-]	REAL300017308883	0	39	-2.0	-111.90	337.97	6.00	-105.90
CC1=C(F)C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1C(=O)[O-]	REAL300017308884	0	39	-2.0	-111.09	329.28	5.62	-105.47
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017308885	0	42	-2.0	-125.24	352.03	6.66	-118.58
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017308886	0	35	-1.0	-57.52	309.24	5.13	-52.39
CC1=CC=C(C#N)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308887	0	38	-1.0	-37.24	310.65	5.48	-31.76
COC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1C(=O)N(C)C	REAL300017308888	0	48	-1.0	-45.41	380.33	4.20	-41.21
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1	REAL300017308889	0	42	-1.0	-41.79	350.27	5.35	-36.44
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C1[N+](=O)[O-]	REAL300017308890	0	39	-1.0	-39.60	319.92	5.56	-34.04
CC1=CC=C(Br)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308891	0	37	-1.0	-41.85	317.90	5.33	-36.52
COC(=O)C1=COC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308892	0	37	-1.0	-46.35	317.11	3.23	-43.12
COC(=O)C1=COC(S(=O)(=O)[N-][C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308892	1	36	-2.0	-125.06	318.98	3.01	-122.05
COC1=CC=CC=C1N1C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=N1	REAL300017308893	0	45	-1.0	-50.84	371.19	4.72	-46.12
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017308894	0	36	-1.0	-45.24	307.63	3.82	-41.42
CC(=O)N(C)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308895	0	44	-1.0	-50.16	350.10	4.28	-45.88
COC1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)SC=C1	REAL300017308896	0	35	-1.0	-65.64	288.47	2.30	-63.34
CC(=O)NC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C1C	REAL300017308897	0	44	-1.0	-56.30	350.75	4.01	-52.29
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CCCC(F)(F)F	REAL300017308898	0	36	-1.0	-38.75	306.07	3.66	-35.09
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017308899	0	39	-1.0	-47.97	328.06	4.13	-43.84
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017308900	0	40	-1.0	-42.37	322.16	1.79	-40.58
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL300017308901	0	46	-1.0	-46.37	350.96	4.79	-41.58
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017308902	0	36	-1.0	-39.61	317.40	3.19	-36.42
CC1=CC=C(Cl)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308903	0	37	-1.0	-42.45	314.87	5.18	-37.27
COC1=CC=CC(OC)=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308904	0	42	-1.0	-49.06	334.89	4.54	-44.52
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CN=C1Cl	REAL300017308905	0	36	-1.0	-42.65	313.37	3.18	-39.47
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017308906	0	40	-1.0	-43.43	333.95	3.02	-40.41
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017308907	0	33	-1.0	-42.46	304.25	3.83	-38.63
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL300017308908	0	43	-1.0	-42.80	356.44	5.73	-37.07
CC1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1C#N	REAL300017308909	0	38	-1.0	-59.65	311.07	5.34	-54.31
COC1=CC(OC)=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308910	0	42	-1.0	-45.77	335.47	2.84	-42.93
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017308911	0	35	-1.0	-56.28	308.16	5.42	-50.86
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)N=CN2C	REAL300017308912	0	40	-1.0	-52.24	325.06	5.61	-46.63
CC1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C2=NC=CC=C2C=C1	REAL300017308913	0	42	-1.0	-48.08	332.09	5.70	-42.38
CCC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1CC	REAL300017308914	0	46	-1.0	-43.05	353.96	6.86	-36.19
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308915	0	42	-1.0	-39.62	338.20	6.29	-33.33
CC1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1Cl	REAL300017308916	0	37	-1.0	-55.89	305.07	5.76	-50.13
COC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C(C)O1	REAL300017308917	0	40	-1.0	-44.70	323.02	3.67	-41.03
CC1=C(C)SC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308918	0	37	-1.0	-42.76	315.53	4.41	-38.35
CC1=CC=CC(F)=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308919	0	37	-1.0	-42.19	302.61	4.96	-37.23
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CN=C1N	REAL300017308920	0	35	-1.0	-39.30	298.16	1.58	-37.72
CCC1=NC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)S1	REAL300017308921	0	36	-1.0	-43.15	313.60	2.68	-40.47
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017308922	0	40	-1.0	-47.90	326.61	5.83	-42.07
COC(=O)C1=NSC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308923	0	36	-1.0	-46.29	306.46	3.04	-43.25
COC(=O)C1=C(S(=O)(=O)[N-][C@H](CC(=O)[O-])C(C)C)SC=N1	REAL300017308924	0	35	-2.0	-125.17	320.08	2.29	-122.88
COC(=O)C1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)SC=N1	REAL300017308924	1	36	-1.0	-50.35	322.73	1.92	-48.43
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC(C)=C1F	REAL300017308925	0	40	-1.0	-41.33	329.66	5.33	-36.00
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017308926	0	42	-1.0	-52.13	336.40	2.73	-49.40
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017308927	0	45	-1.0	-43.30	346.30	2.41	-40.89
COC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CN1C	REAL300017308928	0	41	-1.0	-50.15	344.92	4.16	-45.99
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017308929	0	33	-1.0	-39.55	288.59	2.93	-36.62
CC1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1F	REAL300017308930	0	37	-1.0	-57.03	299.23	5.37	-51.66
CC(C)C(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308931	0	45	-1.0	-42.89	365.43	5.89	-37.00
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017308932	0	37	-1.0	-42.25	320.85	5.53	-36.72
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017308933	0	37	-1.0	-38.93	327.45	5.28	-33.65
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017308934	0	34	-1.0	-42.39	285.39	4.98	-37.41
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017308934	1	33	-2.0	-131.04	293.87	5.02	-126.02
CC1=CC(F)=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308935	0	37	-1.0	-42.91	310.48	4.73	-38.18
COC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CN=C1Cl	REAL300017308936	0	37	-1.0	-42.43	317.39	2.15	-40.28
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL300017308937	0	38	-1.0	-43.27	324.95	5.41	-37.86
COC(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=N1	REAL300017308938	0	39	-1.0	-42.27	327.60	3.06	-39.21
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017308939	0	33	-1.0	-41.25	298.45	3.38	-37.87
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017308939	1	32	-2.0	-118.38	297.47	3.68	-114.70
COCC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308940	0	41	-1.0	-43.04	337.84	3.79	-39.25
COC1=CC(C#N)=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308941	0	39	-1.0	-55.66	321.78	4.93	-50.73
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308942	0	40	-1.0	-42.70	348.33	5.44	-37.26
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017308943	0	37	-1.0	-40.24	309.67	2.17	-38.07
CCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=N1	REAL300017308944	0	40	-1.0	-41.89	325.90	1.86	-40.03
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300017308945	0	43	-1.0	-53.50	367.79	2.28	-51.22
CC(=O)NC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C1F	REAL300017308946	0	41	-1.0	-45.56	337.72	3.39	-42.17
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C21	REAL300017308947	0	48	-1.0	-54.16	369.28	5.88	-48.28
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017308948	0	37	-1.0	-43.14	295.24	3.06	-40.08
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308949	0	40	-1.0	-37.81	328.79	6.06	-31.75
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308950	0	44	-1.0	-46.28	357.24	1.78	-44.50
CC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C2CC1	REAL300017308951	0	51	-1.0	-49.20	389.95	6.23	-42.97
COC(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1C(F)(F)F	REAL300017308952	0	43	-1.0	-41.78	367.53	5.43	-36.35
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308953	0	43	-1.0	-41.98	338.88	6.43	-35.55
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017308954	0	37	-1.0	-42.20	311.27	5.52	-36.68
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017308955	0	37	-1.0	-39.53	319.53	5.81	-33.72
COCCNC(=O)C1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308956	0	48	-1.0	-53.41	394.19	2.18	-51.23
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308957	0	47	-1.0	-47.54	374.53	5.89	-41.65
CCOC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C1C	REAL300017308958	0	46	-1.0	-45.24	375.47	6.11	-39.13
CCOC(=O)CC1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308959	0	46	-1.0	-45.60	381.48	6.35	-39.25
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1OC	REAL300017308960	0	45	-1.0	-48.76	370.65	4.20	-44.56
CCOC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C(F)C=C1C	REAL300017308961	0	46	-1.0	-42.74	379.09	6.18	-36.56
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017308962	0	40	-1.0	-41.49	337.03	6.29	-35.20
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308963	0	43	-1.0	-43.07	350.81	5.58	-37.49
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017308964	0	44	-1.0	-45.26	350.69	7.64	-37.62
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308965	0	48	-1.0	-47.96	401.97	1.85	-46.11
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1Br	REAL300017308966	0	37	-1.0	-44.72	321.42	5.36	-39.36
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CN1C	REAL300017308967	0	46	-1.0	-47.94	385.63	5.26	-42.68
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017308968	0	38	-1.0	-42.12	322.68	5.13	-36.99
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017308969	0	37	-1.0	-43.97	316.80	4.92	-39.05
CC1=NC(Cl)=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308970	0	36	-1.0	-41.48	306.70	3.31	-38.17
CC1=NC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C(Br)N1C	REAL300017308971	0	37	-1.0	-48.20	313.62	4.75	-43.45
CC1=NC(S(=O)(=O)[N-][C@H](CC(=O)[O-])C(C)C)=C(Br)N1C	REAL300017308971	1	36	-2.0	-136.59	326.51	3.42	-133.17
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017308972	0	35	-1.0	-38.87	306.05	2.80	-36.07
COC(=O)C(C)(C)CS(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308973	0	42	-1.0	-46.52	330.00	3.94	-42.58
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308974	0	47	-1.0	-53.90	370.76	5.30	-48.60
COC(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C(F)=C1	REAL300017308975	0	40	-1.0	-52.78	345.57	4.86	-47.92
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308976	0	45	-1.0	-49.79	367.08	4.01	-45.78
CC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1C(=O)OC(C)C	REAL300017308977	0	49	-1.0	-45.27	395.57	6.81	-38.46
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)C=C1	REAL300017308978	0	46	-1.0	-51.44	386.29	3.21	-48.23
COC(=O)C1(CS(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)CCCC1	REAL300017308979	0	46	-1.0	-42.43	354.69	5.05	-37.38
COCC1=CC(Cl)=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308980	0	41	-1.0	-41.15	348.68	4.52	-36.63
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=CC=C1C(F)(F)F	REAL300017308981	0	40	-1.0	-39.53	331.26	5.80	-33.73
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017308982	0	45	-1.0	-42.25	387.43	7.35	-34.90
COC(=O)CC1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308983	0	43	-1.0	-44.55	353.44	5.67	-38.88
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC12CCC(CC1)C2	REAL300017308984	0	44	-1.0	-41.59	329.80	5.46	-36.13
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1Br	REAL300017308985	0	40	-1.0	-42.55	342.54	5.96	-36.59
COC(=O)C1(CS(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)CCC1	REAL300017308986	0	43	-1.0	-42.43	337.46	4.67	-37.76
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017308987	0	34	-1.0	-38.23	315.95	4.27	-33.96
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308988	0	47	-1.0	-46.53	386.72	4.66	-41.87
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1	REAL300017308989	0	50	-1.0	-46.55	408.59	5.58	-40.97
COC(=O)C1(CS(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)CCCCC1	REAL300017308990	0	49	-1.0	-43.10	367.43	5.61	-37.49
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308991	0	42	-1.0	-46.81	351.59	5.09	-41.72
CC(C)[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300017308992	0	35	-2.0	-140.08	307.46	3.12	-136.96
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300017308992	1	36	-1.0	-46.51	295.11	2.55	-43.96
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CNC2=CC=CC=C12	REAL300017308993	0	38	-1.0	-45.23	303.11	3.92	-41.31
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1	REAL300017308994	0	47	-1.0	-48.87	382.59	7.85	-41.02
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017308995	0	37	-1.0	-44.16	336.25	5.81	-38.35
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017308996	0	37	-1.0	-44.76	327.02	5.31	-39.45
COC1=CC=C(Br)C(S(=O)(=O)N[C@H](CC(=O)[O-])C(C)C)=C1F	REAL300017308997	0	38	-1.0	-47.44	327.43	4.11	-43.33
COC1=CC=C(Br)C(S(=O)(=O)[N-][C@H](CC(=O)[O-])C(C)C)=C1F	REAL300017308997	1	37	-2.0	-124.22	331.80	4.18	-120.04
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N[C@H](CC(=O)[O-])C(C)C	REAL300017308998	0	44	-1.0	-40.62	355.68	6.33	-34.29
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)CCC(C)(C)C1CC1	REAL300017308999	0	46	-1.0	-40.44	345.31	5.50	-34.94
CC(C)[C@@H](CC(=O)[O-])NS(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017309000	0	38	-1.0	-44.15	331.11	5.72	-38.43
CC1=CC=C(CS(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1F	REAL300017311165	0	35	-1.0	-44.54	311.26	5.34	-39.20
CC1=C(Br)C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017311166	0	34	-1.0	-42.20	326.88	5.74	-36.46
COC(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC(F)=C1F	REAL300017311167	0	35	-1.0	-44.42	327.69	4.67	-39.75
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C4C(=C2)CC(=O)N4CCC3)C1	REAL300017311168	0	41	-1.0	-47.79	346.26	5.39	-42.40
CC1(C(=O)[O-])CN(S(=O)(=O)N2CCC3(CCCCC3)CC2)C1	REAL300017311169	0	47	-1.0	-45.14	351.40	5.51	-39.63
CC1=NC2=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=CC=C2C=C1	REAL300017311170	0	37	-1.0	-54.43	323.87	5.22	-49.21
CC1(C(=O)[O-])CN(S(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])C1	REAL300017311171	0	37	-1.0	-52.53	325.71	5.80	-46.73
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C3CCOCC3)N=C2)C1	REAL300017311172	0	40	-1.0	-47.12	341.52	2.39	-44.73
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311173	0	43	-1.0	-44.94	377.32	5.21	-39.73
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=C(C#N)C=C2F)C1	REAL300017311174	0	30	-1.0	-39.67	302.21	4.70	-34.97
CC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1Cl	REAL300017311175	0	32	-1.0	-44.09	299.81	4.94	-39.15
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3CCC(=O)C3=C2)C1	REAL300017311176	0	35	-1.0	-53.05	312.45	4.83	-48.22
CC1=CSC(C2=CC=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=C2)=N1	REAL300017311177	0	38	-1.0	-45.83	349.25	5.35	-40.48
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1F	REAL300017311178	0	35	-1.0	-48.56	337.97	4.98	-43.58
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311179	0	38	-1.0	-61.26	343.69	5.39	-55.87
CC1=C(Br)C=CC=C1CS(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311180	0	35	-1.0	-43.60	318.30	5.73	-37.87
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC(F)=CC=C2Cl)C1	REAL300017311181	0	32	-1.0	-44.38	304.51	5.14	-39.24
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC(Br)=C2)C1	REAL300017311182	0	29	-1.0	-41.34	300.10	5.06	-36.28
CC1=CC(C(N)=O)=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311183	0	36	-1.0	-53.15	318.00	1.37	-51.78
CCCCCCCCOC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311184	0	54	-1.0	-45.52	442.41	8.86	-36.66
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311185	0	44	-1.0	-47.83	372.88	6.23	-41.60
CCCOC1=CC=C(Br)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311186	0	39	-1.0	-45.35	355.34	6.04	-39.31
CC1(C(=O)[O-])CN(S(=O)(=O)CCC2=CC=C(F)C=C2)C1	REAL300017311187	0	35	-1.0	-43.37	312.45	5.48	-37.89
CC1(C(=O)[O-])CN(S(=O)(=O)CCC2=CC=CC=C2F)C1	REAL300017311188	0	35	-1.0	-47.15	311.61	5.45	-41.70
CC1(C(=O)[O-])CN(S(=O)(=O)CCC2=CC=CC=C2Cl)C1	REAL300017311189	0	35	-1.0	-45.67	318.66	5.78	-39.89
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311190	0	33	-1.0	-41.43	310.80	4.58	-36.85
COC1=CC2=C(C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1)C(=O)NCCC2	REAL300017311191	0	44	-1.0	-55.35	366.68	2.75	-52.60
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)S2)C1	REAL300017311192	0	40	-1.0	-50.18	354.16	4.29	-45.89
CC1=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)SC2=CC=C(C#N)C=C12	REAL300017311193	0	36	-1.0	-47.67	334.56	6.14	-41.53
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(N)=O)=C(Br)C=C2F)C1	REAL300017311194	0	33	-1.0	-45.20	312.49	1.21	-43.99
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC(F)=CC=C2Br)C1	REAL300017311195	0	32	-1.0	-44.07	307.74	5.26	-38.81
CCC(C)OC1=CC=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311196	0	42	-1.0	-56.85	353.30	5.54	-51.31
CC(CC(F)(F)F)CS(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311197	0	34	-1.0	-40.37	295.98	4.12	-36.25
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C([N+](=O)[O-])C3=CC=CN=C3C=C2)C1	REAL300017311198	0	36	-1.0	-61.03	323.01	5.52	-55.51
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)=C2)=N1	REAL300017311199	0	41	-1.0	-47.07	350.55	3.59	-43.48
COC1=CC(F)=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311200	0	33	-1.0	-43.57	290.23	3.98	-39.59
COC(=O)C1=C(C)C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)O1	REAL300017311201	0	35	-1.0	-48.95	319.54	3.30	-45.65
CCC1=NC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CN1CC1CC1	REAL300017311202	0	42	-1.0	-62.95	361.84	6.01	-56.94
CC(=O)N1CC2=CC=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=C2C1	REAL300017311203	0	40	-1.0	-51.44	345.51	4.40	-47.04
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C(C3CC3)S2)C1	REAL300017311204	0	32	-1.0	-55.50	303.02	3.38	-52.12
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C3NC=C(Br)C=C23)C1	REAL300017311205	0	32	-1.0	-54.92	311.53	3.73	-51.19
CCCOC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C(C)C	REAL300017311206	0	48	-1.0	-45.55	395.81	6.90	-38.65
CC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(C)=C1[N+](=O)[O-]	REAL300017311207	0	37	-1.0	-47.17	311.85	5.78	-41.39
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=NN2CCC2=CC=CC=C2)C1	REAL300017311208	0	42	-1.0	-45.64	360.79	5.95	-39.69
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C(F)=C2)C1	REAL300017311209	0	43	-1.0	-47.92	381.82	7.20	-40.72
COC(CS(=O)(=O)N1CC(C)(C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300017311210	0	39	-1.0	-44.34	342.60	5.03	-39.31
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C4C(=C2)CCN4C(=O)CC3)C1	REAL300017311211	0	41	-1.0	-47.23	346.28	5.35	-41.88
COC(=O)NC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017311212	0	37	-1.0	-46.43	345.35	2.69	-43.74
COC(=O)C1=CC=CC2=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=CC=C12	REAL300017311213	0	41	-1.0	-47.22	349.95	6.44	-40.78
COC(=O)NC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C	REAL300017311214	0	40	-1.0	-49.46	349.04	2.94	-46.52
CC1(C(=O)[O-])CN(S(=O)(=O)CC2(C(F)F)CCCC2)C1	REAL300017311215	0	38	-1.0	-59.56	309.53	5.42	-54.14
CCOC1(CS(=O)(=O)N2CC(C)(C(=O)[O-])C2)CCOCC1	REAL300017311216	0	43	-1.0	-64.03	340.72	2.82	-61.21
COC(=O)C1=CC(F)=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1F	REAL300017311217	0	35	-1.0	-48.69	327.64	4.54	-44.15
CC(=O)N1CCC2=CC(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)=C(Cl)C=C21	REAL300017311218	0	40	-1.0	-58.29	342.56	5.15	-53.14
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311219	0	32	-1.0	-42.83	301.86	2.20	-40.63
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(SC3=CC=CC=C3)=C2)C1	REAL300017311220	0	40	-1.0	-47.56	364.95	7.95	-39.61
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311221	0	32	-1.0	-42.80	296.20	4.96	-37.84
CC1=CC=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1Br	REAL300017311222	0	32	-1.0	-57.86	292.39	5.05	-52.81
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311223	0	35	-1.0	-51.76	312.35	4.86	-46.90
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C3CCOC3)N=C2)C1	REAL300017311224	0	37	-1.0	-48.17	322.74	1.81	-46.36
COC1=CC(Br)=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311225	0	33	-1.0	-45.24	312.87	3.85	-41.39
COC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017311226	0	35	-1.0	-45.82	319.87	4.59	-41.23
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311227	0	35	-1.0	-45.37	311.75	5.43	-39.94
COCCN1C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=N1	REAL300017311228	0	36	-1.0	-47.40	324.12	1.46	-45.94
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311229	0	42	-1.0	-48.97	352.26	5.38	-43.59
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC(F)F)C=C2)C1	REAL300017311230	0	36	-1.0	-49.39	326.43	4.47	-44.92
CCCCCCCCN1N=C(C)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1C	REAL300017311231	0	56	-1.0	-48.15	449.60	8.48	-39.67
CC(C)S(=O)(=O)NC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1F	REAL300017311232	0	43	-1.0	-47.74	384.83	2.27	-45.47
CC1(C(=O)[O-])CN(S(=O)(=O)CCC2=CC=C([N+](=O)[O-])C=C2)C1	REAL300017311233	0	37	-1.0	-44.63	334.26	6.09	-38.54
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(F)C(Br)=C2)C1	REAL300017311234	0	29	-1.0	-43.80	291.36	4.52	-39.28
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=C(F)C=C2F)C1	REAL300017311235	0	32	-1.0	-43.96	296.26	4.72	-39.24
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3CCS(=O)(=O)C3=C2)C1	REAL300017311236	0	36	-1.0	-60.16	328.97	1.71	-58.45
CCN1C(=O)OC2=CC(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)=CC=C21	REAL300017311237	0	38	-1.0	-49.97	340.29	4.81	-45.16
CC1=C(Br)C=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311238	0	32	-1.0	-55.28	291.12	5.14	-50.14
COC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1Br	REAL300017311239	0	33	-1.0	-44.44	314.27	3.81	-40.63
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)SC(S(C)(=O)=O)=C2)C1	REAL300017311240	0	32	-1.0	-51.00	328.84	0.84	-50.16
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(CC(F)(F)F)N=C2)C1	REAL300017311241	0	32	-1.0	-50.64	308.32	2.92	-47.72
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3OC(C)(C)CC3=C2)C1	REAL300017311242	0	40	-1.0	-56.69	340.58	5.30	-51.39
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(NS(C)(=O)=O)C(F)=C2)C1	REAL300017311243	0	37	-1.0	-49.54	343.31	0.62	-48.92
CCS(=O)(=O)NCCC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)S1	REAL300017311244	0	43	-1.0	-51.63	397.81	1.52	-50.11
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(OC)=C1	REAL300017311245	0	44	-1.0	-49.19	382.49	1.43	-47.76
CC(C)(C)C(=O)NCCC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)S1	REAL300017311246	0	48	-1.0	-50.77	417.35	4.87	-45.90
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1F	REAL300017311247	0	43	-1.0	-48.27	386.27	2.31	-45.96
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC=C2S(=O)(=O)N2CCCC2)C1	REAL300017311248	0	44	-1.0	-73.22	365.27	4.93	-68.29
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1F	REAL300017311249	0	40	-1.0	-48.50	364.77	1.52	-46.98
CCC(=O)NCC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1OC	REAL300017311250	0	46	-1.0	-51.76	395.26	3.02	-48.74
COC1=CC=C(Br)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311251	0	33	-1.0	-44.22	294.60	3.49	-40.73
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC3CCOC3)C(F)=C2)C1	REAL300017311252	0	44	-1.0	-48.35	378.10	4.29	-44.06
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311253	0	38	-1.0	-63.22	345.45	2.29	-60.93
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3N=C(Cl)SC3=C2)C1	REAL300017311254	0	31	-1.0	-44.31	312.62	3.75	-40.56
CC(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1Br	REAL300017311255	0	34	-1.0	-45.32	321.13	4.86	-40.46
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311256	0	34	-1.0	-53.08	312.63	4.63	-48.45
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=CC(C#N)=C2)C1	REAL300017311257	0	30	-1.0	-41.03	304.20	4.93	-36.10
CCOC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1Br	REAL300017311258	0	36	-1.0	-45.96	336.11	4.74	-41.22
CC1(C(=O)[O-])CN(S(=O)(=O)CCNC(=O)OCC2=CC=CC=C2)C1	REAL300017311259	0	43	-1.0	-66.15	380.51	3.49	-62.66
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=C(F)C=CC=C2F)C1	REAL300017311260	0	32	-1.0	-51.00	295.16	4.69	-46.31
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311261	0	42	-1.0	-46.08	372.75	5.49	-40.59
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)C=C(F)C=C2Br)C1	REAL300017311262	0	29	-1.0	-42.57	297.96	5.38	-37.19
COC1=C(C)C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C	REAL300017311263	0	39	-1.0	-45.77	337.88	4.74	-41.03
CC(C)CCOC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311264	0	45	-1.0	-45.53	373.98	6.26	-39.27
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC3CCCC3)C=C2)C1	REAL300017311265	0	43	-1.0	-45.51	359.33	6.07	-39.44
CC(C)COC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311266	0	42	-1.0	-45.77	355.02	5.65	-40.12
CCCOC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311267	0	39	-1.0	-45.65	334.92	4.95	-40.70
COC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017311268	0	33	-1.0	-46.37	309.88	3.71	-42.66
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC(F)F)C(Cl)=C2)C1	REAL300017311269	0	33	-1.0	-46.42	319.64	3.98	-42.44
CC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1OC(C)C	REAL300017311270	0	42	-1.0	-45.99	353.68	5.44	-40.55
COCCOC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311271	0	40	-1.0	-47.41	347.04	3.42	-43.99
COCCOC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C	REAL300017311272	0	43	-1.0	-47.99	369.38	4.08	-43.91
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311273	0	40	-1.0	-66.11	354.02	3.54	-62.57
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)N3CCOCC3)C=C2)C1	REAL300017311274	0	44	-1.0	-59.78	368.05	3.51	-56.27
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311275	0	39	-1.0	-67.43	335.81	3.69	-63.74
CC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(Br)=C1	REAL300017311276	0	32	-1.0	-44.19	286.54	4.86	-39.33
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(S(C)(=O)=O)=CC=C2Cl)C1	REAL300017311277	0	35	-1.0	-54.13	332.18	1.75	-52.38
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311278	0	35	-1.0	-45.96	316.68	5.40	-40.56
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C#N)C(Cl)=C2)C1	REAL300017311279	0	30	-1.0	-45.33	300.56	4.65	-40.68
CC1=CC(Br)=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311280	0	32	-1.0	-43.42	294.32	5.05	-38.37
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1C	REAL300017311281	0	37	-1.0	-53.78	307.82	6.15	-47.63
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311282	0	35	-1.0	-44.57	318.04	4.75	-39.82
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311283	0	38	-1.0	-54.25	333.71	1.95	-52.30
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C#N)C=C2C(F)(F)F)C1	REAL300017311284	0	33	-1.0	-47.53	306.85	5.40	-42.13
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Cl)C(C#N)=C2)C1	REAL300017311285	0	30	-1.0	-45.90	300.59	4.65	-41.25
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311286	0	45	-1.0	-51.22	373.04	5.66	-45.56
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(S(=O)(=O)NC3CC3)C=C2)C1	REAL300017311287	0	41	-1.0	-48.79	373.39	1.71	-47.08
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311288	0	37	-1.0	-51.36	338.68	0.10	-51.26
CC(=O)NCCC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)S1	REAL300017311289	0	39	-1.0	-51.52	358.62	2.82	-48.70
COC(=O)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)O1	REAL300017311290	0	32	-1.0	-54.87	302.70	2.84	-52.03
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(F)C=CC=C2[N+](=O)[O-])C1	REAL300017311291	0	31	-1.0	-55.73	285.73	5.23	-50.50
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)C1	REAL300017311292	0	32	-1.0	-43.68	320.36	5.65	-38.03
CCOC(=O)C1=C(C)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C(C)N1	REAL300017311293	0	42	-1.0	-48.20	360.28	4.52	-43.68
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(F)C=CC=C2Br)C1	REAL300017311294	0	29	-1.0	-48.81	284.01	4.78	-44.03
CC1=NC(C2=CC=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)S2)=CS1	REAL300017311295	0	35	-1.0	-45.87	341.97	4.44	-41.43
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC3CCCCC3)C=C2)C1	REAL300017311296	0	49	-1.0	-56.24	397.71	7.66	-48.58
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C(=O)NCC(F)(F)F)=C2)C1	REAL300017311297	0	39	-1.0	-63.79	360.53	3.45	-60.34
COC(=O)C1=CC=C(C)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311298	0	38	-1.0	-49.88	327.68	5.09	-44.79
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Cl)C=C2[N+](=O)[O-])C1	REAL300017311299	0	31	-1.0	-48.86	293.25	5.47	-43.39
COC1=CC(F)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1OC	REAL300017311300	0	37	-1.0	-47.25	320.45	3.01	-44.24
COC1=CC(C)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1OC	REAL300017311301	0	40	-1.0	-47.09	327.69	3.50	-43.59
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)C=C(Cl)C=C2[N+](=O)[O-])C1	REAL300017311302	0	31	-1.0	-47.00	310.73	6.27	-40.73
CC1=CC2=CC=CN=C2C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311303	0	37	-1.0	-65.76	324.28	5.34	-60.42
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)N=C3C=CC=CN32)C1	REAL300017311304	0	32	-1.0	-54.25	301.59	4.82	-49.43
CN1C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C(N)=O	REAL300017311305	0	34	-1.0	-48.74	304.27	0.07	-48.67
CC1=CC(Cl)=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311306	0	32	-1.0	-43.57	289.76	4.94	-38.63
CCOC(=O)C1CCCN1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311307	0	40	-1.0	-67.71	338.62	4.77	-62.94
CNC(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CN1C	REAL300017311308	0	37	-1.0	-48.79	325.91	1.57	-47.22
COC1=CC(C)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(C)=C1	REAL300017311309	0	39	-1.0	-46.14	319.21	4.82	-41.32
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C(C=C2Cl)CCC(=O)N3)C1	REAL300017311310	0	37	-1.0	-49.92	331.26	3.40	-46.52
COC(=O)C1=CC=C(CS(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311311	0	38	-1.0	-44.69	339.35	5.30	-39.39
COC(=O)C1CCN(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)CC1	REAL300017311312	0	40	-1.0	-49.01	335.79	3.69	-45.32
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3NC(=O)CCCC3=C2)C1	REAL300017311313	0	40	-1.0	-48.67	339.83	3.97	-44.70
COC(=O)C1=CC=CC(CS(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311314	0	38	-1.0	-49.28	339.35	5.29	-43.99
CCOC(=O)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)O1	REAL300017311315	0	35	-1.0	-54.66	324.56	3.77	-50.89
COC(=O)CCOC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311316	0	42	-1.0	-48.68	368.88	5.00	-43.68
COC1=CC(C)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C	REAL300017311317	0	39	-1.0	-46.00	318.47	4.33	-41.67
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3COC(=O)C3=C2)C1	REAL300017311318	0	33	-1.0	-53.70	302.71	4.22	-49.48
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)C=CC=C2C(F)(F)F)C1	REAL300017311319	0	32	-1.0	-49.36	298.86	5.66	-43.70
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Br)C=C2[N+](=O)[O-])C1	REAL300017311320	0	31	-1.0	-48.61	297.80	5.59	-43.02
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311321	0	34	-1.0	-54.89	290.92	5.61	-49.28
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2Br)C1	REAL300017311322	0	31	-1.0	-40.53	293.31	4.87	-35.66
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Br)C=CS2)C1	REAL300017311323	0	26	-1.0	-45.46	268.55	3.34	-42.12
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=C2COC3=O)C1	REAL300017311324	0	33	-1.0	-55.93	296.63	4.24	-51.69
CC1=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C2=CC=CN=C2C=C1	REAL300017311325	0	37	-1.0	-47.04	314.42	5.23	-41.81
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=C(Cl)N=C2)C1	REAL300017311326	0	31	-1.0	-42.21	296.25	3.27	-38.94
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C(C=C2F)NC(=O)CC3)C1	REAL300017311327	0	37	-1.0	-48.00	321.57	2.99	-45.01
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=CN=C2Cl)C1	REAL300017311328	0	28	-1.0	-42.67	280.03	2.79	-39.88
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2F)C1	REAL300017311329	0	31	-1.0	-43.31	290.00	4.47	-38.84
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C(Br)=C2)C1	REAL300017311330	0	31	-1.0	-43.93	308.76	4.97	-38.96
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311331	0	38	-1.0	-62.18	343.05	2.56	-59.62
CCN1C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C([N+](=O)[O-])=N1	REAL300017311332	0	34	-1.0	-53.41	309.43	4.45	-48.96
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(F)=C2[N+](=O)[O-])C1	REAL300017311333	0	31	-1.0	-63.25	289.57	5.29	-57.96
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(F)=CC([N+](=O)[O-])=C2)C1	REAL300017311334	0	31	-1.0	-41.73	296.69	4.67	-37.06
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC(F)(F)F)C=C2)C1	REAL300017311335	0	36	-1.0	-45.09	332.99	4.62	-40.47
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=CC=C2[N+](=O)[O-])C1	REAL300017311336	0	31	-1.0	-49.28	297.67	5.49	-43.79
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C=C2)C1	REAL300017311337	0	43	-1.0	-47.15	373.34	7.22	-39.93
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(NS(C)(=O)=O)C=C2F)C1	REAL300017311338	0	37	-1.0	-48.92	338.97	0.43	-48.49
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C([N-]S(C)(=O)=O)C=C2F)C1	REAL300017311338	1	36	-2.0	-106.73	332.06	0.60	-106.13
CCC(=O)C1=CC=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311339	0	37	-1.0	-65.96	326.36	5.14	-60.82
CCOC(=O)N1CCN(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)CC1	REAL300017311340	0	42	-1.0	-59.07	351.20	2.61	-56.46
COC1=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C2=CC=C(Cl)N=C2C=C1	REAL300017311341	0	38	-1.0	-49.93	340.63	5.16	-44.77
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(CC3=CC=CC=C3)N=C2)C1	REAL300017311342	0	39	-1.0	-48.85	348.04	5.48	-43.37
CC(C)CCN(CCC(C)C)S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311343	0	51	-1.0	-58.05	404.14	7.00	-51.05
COC(=O)C1=CC=C(Br)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311344	0	35	-1.0	-44.09	319.65	4.83	-39.26
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(NS(C)(=O)=O)C=C2)C1	REAL300017311345	0	37	-1.0	-51.23	335.64	0.64	-50.59
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(S(=O)(=O)N3CCCC3)=C2)C1	REAL300017311346	0	44	-1.0	-53.35	383.99	3.06	-50.29
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(F)C(S(C)(=O)=O)=C2)C1	REAL300017311347	0	35	-1.0	-52.99	329.48	1.40	-51.59
COC(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1Br	REAL300017311348	0	35	-1.0	-45.61	335.41	4.97	-40.64
CCOC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C2=CC=CC=C12	REAL300017311349	0	42	-1.0	-48.00	350.01	6.22	-41.78
CCOC1=CC=C(C)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311350	0	39	-1.0	-47.73	333.97	5.28	-42.45
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(N3C=NN=N3)=C2)C1	REAL300017311351	0	34	-1.0	-57.39	312.62	4.03	-53.36
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C3=CC=CC=C3)N=C2)C1	REAL300017311352	0	36	-1.0	-48.19	324.92	4.96	-43.23
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Br)C([N+](=O)[O-])=C2)C1	REAL300017311353	0	31	-1.0	-46.23	308.74	4.98	-41.25
CCOCCOC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311354	0	43	-1.0	-47.48	368.90	4.39	-43.09
CCCCCOC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311355	0	45	-1.0	-45.44	377.91	6.51	-38.93
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)C=CC=C2[N+](=O)[O-])C1	REAL300017311356	0	31	-1.0	-53.93	293.89	5.76	-48.17
COC(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1F	REAL300017311357	0	35	-1.0	-47.08	323.69	4.53	-42.55
COC(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C(Cl)C=C1Cl	REAL300017311358	0	35	-1.0	-43.78	338.67	5.25	-38.53
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311359	0	39	-1.0	-47.69	338.61	4.57	-43.12
COC(=O)CC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)S1	REAL300017311360	0	35	-1.0	-48.49	331.89	4.49	-44.00
COC(=O)C1=CSC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311361	0	32	-1.0	-46.45	310.12	3.60	-42.85
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311362	0	41	-1.0	-49.32	344.67	5.62	-43.70
COC(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1Cl	REAL300017311363	0	35	-1.0	-46.00	331.67	4.88	-41.12
COC(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1C	REAL300017311364	0	38	-1.0	-46.75	335.14	5.02	-41.73
COC(=O)C1=CC=C(F)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311365	0	35	-1.0	-46.53	316.38	4.44	-42.09
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=C2CCCC3)C1	REAL300017311366	0	39	-1.0	-45.07	312.80	6.19	-38.88
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=CC=C2C(F)(F)F)C1	REAL300017311367	0	35	-1.0	-48.59	309.16	5.73	-42.86
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=CC(Br)=C2)C1	REAL300017311368	0	28	-1.0	-42.94	278.40	2.73	-40.21
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(SC(F)(F)F)C=C2)C1	REAL300017311369	0	33	-1.0	-42.80	318.45	5.39	-37.41
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C3NC(=O)NC(=O)C3=C2)C1	REAL300017311370	0	34	-1.0	-44.18	312.73	-0.60	-44.78
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=C2S1	REAL300017311371	0	43	-1.0	-46.26	377.33	5.79	-40.47
COC(=O)CC1(CS(=O)(=O)N2CC(C)(C(=O)[O-])C2)CC1	REAL300017311372	0	38	-1.0	-60.33	328.56	4.60	-55.73
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311373	0	34	-1.0	-48.96	315.79	3.51	-45.45
CC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C(F)C=C1F	REAL300017311374	0	32	-1.0	-54.52	295.22	4.80	-49.72
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311375	0	36	-1.0	-44.54	323.17	5.11	-39.43
CC(C)N1N=CC2=CC(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)=CC=C21	REAL300017311376	0	41	-1.0	-47.76	355.06	5.37	-42.39
CCCCCCN1C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(=O)NC1=O	REAL300017311377	0	47	-1.0	-53.66	400.46	4.59	-49.07
CC1=CN(C2=CC=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=C2F)N=C1	REAL300017311378	0	39	-1.0	-50.85	348.96	5.89	-44.96
COC(=O)C1=CC(OC)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)S1	REAL300017311379	0	36	-1.0	-58.35	338.96	3.90	-54.45
CCS(=O)(=O)NCCS(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311380	0	36	-1.0	-49.46	324.64	-1.34	-50.80
CC1=CC(F)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1F	REAL300017311381	0	32	-1.0	-43.84	288.53	4.51	-39.33
CC1=CC(Cl)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017311382	0	34	-1.0	-45.59	315.71	5.40	-40.19
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Br)O2)C1	REAL300017311383	0	26	-1.0	-53.86	267.53	2.78	-51.08
CC1=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)OC2=CC=C(F)C=C12	REAL300017311384	0	35	-1.0	-45.50	316.81	4.94	-40.56
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)SC(Br)=C2)C1	REAL300017311385	0	26	-1.0	-52.35	288.80	4.04	-48.31
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC(F)=CC=C3S2)C1	REAL300017311386	0	32	-1.0	-44.93	307.40	5.43	-39.50
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC(Cl)=CC=C3S2)C1	REAL300017311387	0	32	-1.0	-44.84	317.71	5.87	-38.97
CC1=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C2=CC(Cl)=CC=C2S1	REAL300017311388	0	35	-1.0	-45.70	329.05	6.82	-38.88
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC3=CC=C(Cl)C=C32)C1	REAL300017311389	0	32	-1.0	-56.87	314.95	5.85	-51.02
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)C=CC3=CC=CC=C32)C1	REAL300017311390	0	35	-1.0	-49.29	316.03	6.91	-42.38
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=CC=C(Cl)C=C32)C1	REAL300017311391	0	35	-1.0	-51.07	316.53	6.44	-44.63
COC1=CC(Br)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017311392	0	33	-1.0	-41.39	310.60	4.05	-37.34
CN1C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C(=O)NCC(F)(F)F	REAL300017311393	0	40	-1.0	-59.01	367.78	3.00	-56.01
CCOC(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CN1C	REAL300017311394	0	39	-1.0	-50.53	345.10	4.95	-45.58
CCOC(=O)C1CC2=CC(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)=CC=C2O1	REAL300017311395	0	43	-1.0	-51.36	375.56	6.17	-45.19
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(S(C)(=O)=O)C(F)=C2)C1	REAL300017311396	0	35	-1.0	-51.08	329.44	1.39	-49.69
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC=C2CS(C)(=O)=O)C1	REAL300017311397	0	38	-1.0	-66.40	353.00	3.91	-62.49
CN1N=CN=C1COC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311398	0	42	-1.0	-50.93	368.62	5.46	-45.47
CC1=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)SC2=CC=CC(F)=C12	REAL300017311399	0	35	-1.0	-57.64	320.52	6.26	-51.38
CC1(C(=O)[O-])CN(S(=O)(=O)CCNS(=O)(=O)C2=CC=CC=C2)C1	REAL300017311400	0	40	-1.0	-66.67	363.26	1.13	-65.54
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(F)C=C(C#N)C=C2F)C1	REAL300017311401	0	30	-1.0	-42.54	291.39	4.60	-37.94
CC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1N(C)C	REAL300017311402	0	40	-1.0	-45.88	338.97	4.51	-41.37
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311403	0	34	-1.0	-45.02	313.68	5.48	-39.54
CSC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017311404	0	33	-1.0	-45.84	319.56	5.33	-40.51
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2C#N)C1	REAL300017311405	0	32	-1.0	-58.66	300.48	4.43	-54.23
CC1(C(=O)[O-])CN(S(=O)(=O)CCC(=O)OCC2=CC=CC=C2)C1	REAL300017311406	0	41	-1.0	-50.42	361.86	6.41	-44.01
CN(C)C1=CC=C(Br)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311407	0	37	-1.0	-45.46	316.61	4.59	-40.87
CC1=NN2C=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=NC2=C1Cl	REAL300017311408	0	34	-1.0	-45.86	325.35	3.82	-42.04
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311409	0	35	-1.0	-49.28	319.74	5.38	-43.90
CCC1=NN(C)C(CC)=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311410	0	41	-1.0	-48.80	336.51	4.26	-44.54
CCC1=NOC2=NC=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=C12	REAL300017311411	0	36	-1.0	-54.49	324.27	1.75	-52.74
CC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC([N+](=O)[O-])=C1F	REAL300017311412	0	34	-1.0	-44.56	315.12	5.25	-39.31
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC=C(Br)C=C3C=C2)C1	REAL300017311413	0	35	-1.0	-45.42	331.54	6.73	-38.69
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311414	0	35	-1.0	-49.32	309.40	4.94	-44.38
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C3NC=CC(Cl)=C23)C1	REAL300017311415	0	32	-1.0	-59.98	295.57	3.55	-56.43
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=C(Cl)C=C2Br)C1	REAL300017311416	0	32	-1.0	-42.59	317.97	5.70	-36.89
CCS(=O)(=O)[N-]C1=CC(OC)=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311417	0	43	-2.0	-100.66	374.41	0.83	-99.83
CCS(=O)(=O)NC1=CC(OC)=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311417	1	44	-1.0	-51.71	379.11	1.25	-50.46
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC=C2OCC(N)=O)C1	REAL300017311418	0	37	-1.0	-57.91	346.01	2.20	-55.71
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C(Cl)C=C2Cl)C1	REAL300017311419	0	28	-1.0	-42.21	283.97	2.83	-39.38
COC(=O)C1CCCCC1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311420	0	41	-1.0	-52.68	329.70	5.46	-47.22
COC(=O)C1(C2=CC=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=C2)CC1	REAL300017311421	0	42	-1.0	-49.03	360.42	6.56	-42.47
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=C(Cl)C=C2C#N)C1	REAL300017311422	0	33	-1.0	-46.59	319.71	5.38	-41.21
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC(F)(F)F)N=C2)C1	REAL300017311423	0	35	-1.0	-44.90	332.97	1.93	-42.97
COC1=CC(Br)=C(F)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311424	0	33	-1.0	-41.66	310.80	4.58	-37.08
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC=C2CN2C=NC=N2)C1	REAL300017311425	0	38	-1.0	-45.83	327.98	6.78	-39.05
CCC1=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C(C(=O)OC)O1	REAL300017311426	0	38	-1.0	-45.53	338.40	4.00	-41.53
CC1(C(=O)[O-])CN(S(=O)(=O)C2CCCN(C(=O)C3=CC=CC=C3)C2)C1	REAL300017311427	0	46	-1.0	-63.44	378.76	6.08	-57.36
COC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(C)=C1F	REAL300017311428	0	36	-1.0	-47.48	301.11	3.69	-43.79
CC1(C(=O)[O-])CN(S(=O)(=O)C2CCCN(C(=O)C3CCCC3)C2)C1	REAL300017311429	0	49	-1.0	-53.73	377.20	5.41	-48.32
CC1(C(=O)[O-])CN(S(=O)(=O)C2CN(C(=O)C3CCCC3)C2)C1	REAL300017311430	0	43	-1.0	-42.15	349.32	3.97	-38.18
CC1(C(=O)[O-])CN(S(=O)(=O)C2CN(C(=O)C3=CC=CC(Cl)=C3)C2)C1	REAL300017311431	0	40	-1.0	-42.31	356.79	4.56	-37.75
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311432	0	37	-1.0	-48.17	330.90	5.49	-42.68
CC1(C(=O)[O-])CN(S(=O)(=O)CC2(C#N)CCCCC2)C1	REAL300017311433	0	39	-1.0	-44.16	315.86	4.81	-39.35
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC=CC=C3OCC2)C1	REAL300017311434	0	38	-1.0	-49.71	321.19	5.33	-44.38
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC=C2OCC2CCOC2)C1	REAL300017311435	0	44	-1.0	-50.47	384.66	5.24	-45.23
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(CC(F)F)N=C2)C1	REAL300017311436	0	32	-1.0	-48.66	303.44	2.71	-45.95
COC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1F	REAL300017311437	0	33	-1.0	-45.00	300.08	3.23	-41.77
COCCOC1=CC=C(F)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311438	0	40	-1.0	-47.44	342.13	4.29	-43.15
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311439	0	43	-1.0	-44.31	369.92	5.21	-39.10
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC=C2OCC2CCC2)C1	REAL300017311440	0	43	-1.0	-44.00	369.57	7.44	-36.56
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=C(Br)C=C2F)C1	REAL300017311441	0	29	-1.0	-41.20	304.13	5.03	-36.17
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)=CC=C2O1	REAL300017311442	0	44	-1.0	-46.63	388.06	6.52	-40.11
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311443	0	41	-1.0	-49.57	349.55	6.02	-43.55
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Cl)C(F)=C2Cl)C1	REAL300017311444	0	29	-1.0	-43.56	293.58	4.81	-38.75
CC1=C(Cl)SC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311445	0	29	-1.0	-53.63	292.02	4.27	-49.36
COC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(F)=C1	REAL300017311446	0	33	-1.0	-48.10	291.25	3.10	-45.00
CC1=CC=C(C)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1[N+](=O)[O-]	REAL300017311447	0	37	-1.0	-54.18	319.91	7.14	-47.04
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(CC(F)(F)F)C=C2)C1	REAL300017311448	0	35	-1.0	-45.51	324.01	5.67	-39.84
CC1=C([N+](=O)[O-])C(C)=C([N+](=O)[O-])C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311449	0	39	-1.0	-40.54	334.64	6.29	-34.25
COC(=O)NC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311450	0	37	-1.0	-47.98	329.25	2.15	-45.83
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC=CC=C3OC2)C1	REAL300017311451	0	35	-1.0	-47.19	308.96	4.33	-42.86
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C(F)F)=C2)C1	REAL300017311453	0	32	-1.0	-50.65	298.53	4.79	-45.86
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC(C(F)(F)F)=C2)C1	REAL300017311454	0	32	-1.0	-41.22	317.54	5.44	-35.78
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2F)C1	REAL300017311455	0	32	-1.0	-43.35	300.53	4.80	-38.55
CC1=CC(Br)=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311456	0	32	-1.0	-44.14	304.78	5.21	-38.93
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311457	0	40	-1.0	-58.52	332.52	2.61	-55.91
CSC1=CC=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311458	0	33	-1.0	-45.48	285.71	4.53	-40.95
CC(=O)NC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1Br	REAL300017311459	0	36	-1.0	-48.72	338.65	3.50	-45.22
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311460	0	40	-1.0	-58.86	334.60	4.04	-54.82
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC=C2S(=O)(=O)NC2CC2)C1	REAL300017311461	0	41	-1.0	-58.40	345.78	3.43	-54.97
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(S(=O)(=O)C(F)(F)F)C=C2)C1	REAL300017311462	0	35	-1.0	-45.10	343.49	2.01	-43.09
COC1=C(F)C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017311463	0	35	-1.0	-44.38	325.59	4.76	-39.62
COC(=O)NC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017311464	0	39	-1.0	-46.57	355.04	3.20	-43.37
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(N3CCOC3=O)C([N+](=O)[O-])=C2)C1	REAL300017311465	0	40	-1.0	-56.64	363.34	5.68	-50.96
COC(=O)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(OC)=C1	REAL300017311466	0	39	-1.0	-47.17	338.52	4.59	-42.58
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311467	0	32	-1.0	-42.79	296.23	4.97	-37.82
CC1=CC(C)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017311468	0	37	-1.0	-42.08	312.64	5.61	-36.47
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=CC3=CC=CN=C32)C1	REAL300017311469	0	37	-1.0	-55.58	324.43	5.17	-50.41
CCS(=O)(=O)CCOC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311470	0	45	-1.0	-56.04	398.52	2.60	-53.44
CC1(C(=O)[O-])CN(S(=O)(=O)C2CCS(=O)(=O)CC2)C1	REAL300017311471	0	35	-1.0	-51.20	303.62	0.38	-50.82
CN1C(=O)N(C)C2=CC(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)=CC=C21	REAL300017311472	0	39	-1.0	-49.84	344.58	4.76	-45.08
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(N3C=NN=N3)C=C2)C1	REAL300017311473	0	34	-1.0	-49.03	311.28	4.06	-44.97
COC1=CC(F)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(F)=C1	REAL300017311474	0	33	-1.0	-46.86	300.08	3.51	-43.35
CCOC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(C)=C1	REAL300017311475	0	39	-1.0	-45.59	320.47	4.53	-41.06
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311476	0	37	-1.0	-61.41	339.89	0.04	-61.37
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311477	0	38	-1.0	-60.66	326.41	5.40	-55.26
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC=C2OC(F)F)C1	REAL300017311478	0	33	-1.0	-47.99	300.39	3.93	-44.06
CSC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311479	0	33	-1.0	-45.62	302.27	4.95	-40.67
CCCOC(=O)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311480	0	41	-1.0	-45.29	360.20	6.31	-38.98
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C(C=C2Br)OCCO3)C1	REAL300017311481	0	35	-1.0	-45.98	309.57	3.35	-42.63
CCC(=O)NC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311482	0	39	-1.0	-50.66	338.73	3.63	-47.03
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)C1	REAL300017311483	0	35	-1.0	-43.98	323.60	5.64	-38.34
CCN(CC1=CC=CC=C1)S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311484	0	40	-1.0	-42.96	332.21	5.70	-37.26
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Cl)N=C2Cl)C1	REAL300017311485	0	28	-1.0	-44.85	283.55	2.79	-42.06
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=C2OCCO3)C1	REAL300017311486	0	35	-1.0	-48.93	305.40	3.51	-45.42
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=NC=CC=C32)C1	REAL300017311487	0	34	-1.0	-58.21	295.83	4.09	-54.12
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC=C(OC(F)F)C=C3CC2)C1	REAL300017311488	0	41	-1.0	-48.78	357.20	5.81	-42.97
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=CC=C2F)C1	REAL300017311489	0	29	-1.0	-43.20	282.95	4.42	-38.78
CC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C(F)(F)F	REAL300017311490	0	35	-1.0	-45.81	318.78	5.37	-40.44
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC(C3=CC=C(F)C=C3)=N2)C1	REAL300017311491	0	35	-1.0	-47.42	334.90	4.66	-42.76
CC1=NN(C)C2=NC=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=C12	REAL300017311492	0	37	-1.0	-49.14	328.40	3.65	-45.49
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=C(Br)C=C2F)C1	REAL300017311493	0	32	-1.0	-44.07	311.15	5.28	-38.79
CC1(C(=O)[O-])CN(S(=O)(=O)CC2CCCN2C(=O)OCC2=CC=CC=C2)C1	REAL300017311494	0	50	-1.0	-62.05	419.03	7.05	-55.00
CC1=NOC2=NC=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=C12	REAL300017311495	0	33	-1.0	-48.85	301.82	0.91	-47.94
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(CCCCl)C=C2)C1	REAL300017311496	0	38	-1.0	-45.73	343.62	6.77	-38.96
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC([N+](=O)[O-])=CC=C2Br)C1	REAL300017311497	0	31	-1.0	-45.57	301.79	4.97	-40.60
COC(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C(C(=O)OC)S1	REAL300017311498	0	38	-1.0	-62.74	353.68	4.64	-58.10
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311499	0	35	-1.0	-50.40	308.80	4.89	-45.51
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=CC=C2Cl)C1	REAL300017311500	0	32	-1.0	-47.01	297.96	5.08	-41.93
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(N3CCCS3(=O)=O)C=C2)C1	REAL300017311501	0	41	-1.0	-70.24	359.74	2.55	-67.69
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)=CN=C2S1	REAL300017311502	0	43	-1.0	-45.57	388.78	5.46	-40.11
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)C1	REAL300017311503	0	36	-1.0	-41.93	330.54	4.43	-37.50
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=CC=C2Cl)C1	REAL300017311504	0	29	-1.0	-40.89	284.59	4.72	-36.17
COC1=CC(OC)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1Br	REAL300017311505	0	37	-1.0	-48.18	340.46	3.66	-44.52
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)=CN=C21	REAL300017311506	0	37	-1.0	-44.96	331.74	1.34	-43.62
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(COCC(F)(F)C(F)F)=C2)C1	REAL300017311507	0	42	-1.0	-50.22	386.67	5.88	-44.34
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311508	0	34	-2.0	-92.30	303.03	4.91	-87.39
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Br)C(C(=O)[O-])=C2)C1	REAL300017311509	0	31	-2.0	-96.55	309.06	4.89	-91.66
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)NCC(=O)[O-])C=C2)C1	REAL300017311510	0	38	-2.0	-97.58	347.00	3.07	-94.51
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311511	0	39	-2.0	-103.46	343.75	5.77	-97.69
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311512	0	38	-2.0	-99.17	341.27	5.01	-94.16
COC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1CC(=O)[O-]	REAL300017311513	0	38	-2.0	-103.73	343.29	4.54	-99.19
CC1=CC(C)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017311514	0	37	-2.0	-109.65	313.81	5.52	-104.13
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311515	0	35	-2.0	-100.70	310.09	3.04	-97.66
COC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC(C(=O)[O-])=C1OC	REAL300017311516	0	39	-2.0	-117.85	348.85	4.30	-113.55
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(N3CC(C(=O)[O-])CC3=O)C=C2)C1	REAL300017311517	0	42	-2.0	-96.69	368.45	5.66	-91.03
CCOC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017311518	0	38	-2.0	-106.32	341.95	5.39	-100.93
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Br)SC(C(=O)[O-])=C2)C1	REAL300017311519	0	28	-2.0	-101.15	298.02	4.04	-97.11
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC(C(=O)[O-])=C2)C1	REAL300017311520	0	28	-2.0	-105.24	283.14	3.64	-101.60
CC1=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C(C(=O)[O-])O1	REAL300017311521	0	31	-2.0	-109.49	283.00	3.20	-106.29
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C(OCCO3)C(C(=O)[O-])=C2)C1	REAL300017311522	0	37	-2.0	-122.30	332.69	4.26	-118.04
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCCCC(=O)[O-])C(F)=C2)C1	REAL300017311523	0	41	-2.0	-94.74	372.55	5.65	-89.09
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC(=O)[O-])C(Cl)=C2)C1	REAL300017311524	0	35	-2.0	-92.21	339.93	5.24	-86.97
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCCCC(=O)[O-])C(Cl)=C2)C1	REAL300017311525	0	41	-2.0	-93.86	382.36	6.14	-87.72
CC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1OCC(=O)[O-]	REAL300017311526	0	38	-2.0	-92.46	343.95	5.39	-87.07
CC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1OCCCC(=O)[O-]	REAL300017311527	0	44	-2.0	-93.55	386.41	6.33	-87.22
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=C(Cl)C(C(=O)[O-])=C2)C1	REAL300017311528	0	31	-2.0	-107.84	318.21	5.34	-102.50
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC(Cl)=C2Cl)C1	REAL300017311529	0	31	-2.0	-88.66	315.08	5.22	-83.44
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Br)C=C(C(=O)[O-])S2)C1	REAL300017311530	0	28	-2.0	-95.47	300.20	4.50	-90.97
CC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(C)=C1C(=O)[O-]	REAL300017311531	0	37	-2.0	-122.94	310.81	5.42	-117.52
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311532	0	34	-2.0	-92.19	297.44	4.86	-87.33
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300017311533	0	31	-2.0	-109.80	311.83	5.10	-104.70
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(F)=CC(C(=O)[O-])=C2)C1	REAL300017311534	0	31	-2.0	-108.97	296.94	4.55	-104.42
CC1=C(C(=O)[O-])C=C(Br)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311535	0	34	-2.0	-91.96	313.19	5.35	-86.61
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300017311536	0	31	-2.0	-104.67	291.85	4.67	-100.00
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300017311537	0	31	-2.0	-93.59	297.34	4.44	-89.15
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311538	0	34	-2.0	-93.16	311.76	5.31	-87.85
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=C(F)C(C(=O)[O-])=C2)C1	REAL300017311539	0	31	-2.0	-110.04	311.24	5.02	-105.02
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(F)=C(Cl)C(C(=O)[O-])=C2)C1	REAL300017311540	0	31	-2.0	-107.28	308.89	4.93	-102.35
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1F	REAL300017311541	0	34	-2.0	-94.17	317.02	5.05	-89.12
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1Br	REAL300017311542	0	34	-2.0	-94.27	320.12	5.45	-88.82
CCOC(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1F	REAL300017311543	0	38	-1.0	-46.87	345.56	5.45	-41.42
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3)C1	REAL300017311544	0	37	-1.0	-51.30	320.59	3.93	-47.37
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(F)=CC=C2Cl)C1	REAL300017311545	0	29	-1.0	-40.97	269.76	4.17	-36.80
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311546	0	48	-1.0	-73.44	378.37	7.23	-66.21
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=C(Cl)C=CC=C2Cl)C1	REAL300017311547	0	32	-1.0	-48.00	311.57	5.52	-42.48
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C#N)C=C2Cl)C1	REAL300017311548	0	30	-1.0	-54.84	292.98	4.81	-50.03
CC(=O)NC1=CC(F)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017311549	0	36	-1.0	-50.06	338.16	3.47	-46.59
CC1CC2=CC(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)=CC=C2O1	REAL300017311550	0	37	-1.0	-47.51	318.98	4.52	-42.99
COC1=CC(Cl)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017311551	0	33	-1.0	-41.83	308.98	3.97	-37.86
CCC1=CC=CC(CC)=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311552	0	41	-1.0	-44.03	314.77	6.85	-37.18
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311553	0	41	-1.0	-64.41	345.13	2.56	-61.85
COC(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CS1	REAL300017311554	0	32	-1.0	-47.07	309.35	3.60	-43.47
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311555	0	38	-1.0	-44.27	334.37	5.78	-38.49
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC3=CC=CC(Cl)=C3)C=C2)C1	REAL300017311556	0	40	-1.0	-45.22	369.21	7.36	-37.86
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC(C3=CC=CC=C3)=N2)C1	REAL300017311557	0	35	-1.0	-59.53	329.46	4.74	-54.79
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC(C3=CC=C(Cl)C=C3)=N2)C1	REAL300017311558	0	35	-1.0	-47.36	345.22	5.11	-42.25
COC(=O)C1=CC=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1C	REAL300017311559	0	38	-1.0	-58.48	322.38	5.11	-53.37
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=CC([N+](=O)[O-])=C2)C1	REAL300017311560	0	31	-1.0	-41.81	311.59	5.22	-36.59
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311561	0	33	-1.0	-43.24	317.53	4.53	-38.71
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311562	0	41	-1.0	-46.97	342.46	4.48	-42.49
CCOC(=O)N1CCC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)CC1	REAL300017311563	0	43	-1.0	-52.05	352.04	3.73	-48.32
CC1=NC(C2=CC=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=C2)=CO1	REAL300017311564	0	38	-1.0	-49.09	339.41	2.94	-46.15
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C(Cl)C(Cl)=C2)C1	REAL300017311565	0	28	-1.0	-42.15	291.39	2.93	-39.22
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3OCCCC3=C2)C1	REAL300017311566	0	37	-1.0	-46.68	318.05	4.47	-42.21
COC1=CC=C(Cl)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311567	0	33	-1.0	-44.75	292.98	3.41	-41.34
COC(=O)C1=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C2=CC=CC=C2S1	REAL300017311568	0	38	-1.0	-51.43	336.24	6.53	-44.90
CC1(C(=O)[O-])CN(S(=O)(=O)C2CCN(C(=O)OCC3=CC=CC=C3)CC2)C1	REAL300017311569	0	50	-1.0	-67.70	416.76	7.02	-60.68
CC1(C(=O)[O-])CN(S(=O)(=O)C2CCCN(C(=O)OCC3=CC=CC=C3)C2)C1	REAL300017311570	0	50	-1.0	-61.00	416.89	7.13	-53.87
COC(=O)CC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311571	0	38	-1.0	-49.20	339.97	5.33	-43.87
CC1=CC=C(N2C=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=N2)C=C1	REAL300017311572	0	39	-1.0	-50.70	344.04	5.71	-44.99
CC1(C(=O)[O-])CN(S(=O)(=O)[C@@H]2CCN(C(=O)OCC3=CC=CC=C3)C2)C1	REAL300017311573	0	47	-1.0	-52.57	396.36	5.91	-46.66
CC1(C(=O)[O-])CN(S(=O)(=O)[C@H]2CCN(C(=O)OCC3=CC=CC=C3)C2)C1	REAL300017311574	0	47	-1.0	-54.47	401.76	5.93	-48.54
CC1(C(=O)[O-])CN(S(=O)(=O)C2CN(C(=O)OCC3=CC=CC=C3)C2)C1	REAL300017311575	0	44	-1.0	-46.71	383.42	5.15	-41.56
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)S1	REAL300017311576	0	31	-1.0	-55.56	302.44	4.42	-51.14
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=C21	REAL300017311577	0	40	-1.0	-59.92	344.86	4.97	-54.95
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(Cl)=C2Br)C1	REAL300017311578	0	29	-1.0	-46.90	288.48	4.76	-42.14
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Cl)C(Br)=C2)C1	REAL300017311579	0	29	-1.0	-43.49	300.48	4.93	-38.56
COC1=CC(C)=CC(C)=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311580	0	39	-1.0	-62.09	323.39	5.69	-56.40
COC(=O)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1F	REAL300017311581	0	35	-1.0	-47.72	323.67	4.53	-43.19
COC1=CC=C(Cl)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311582	0	33	-1.0	-43.62	300.68	4.43	-39.19
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C#N)C(Br)=C2)C1	REAL300017311583	0	30	-1.0	-45.23	304.85	4.74	-40.49
COC1=CC(C)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017311584	0	36	-1.0	-45.73	318.47	4.30	-41.43
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)S1	REAL300017311585	0	35	-1.0	-52.35	338.74	5.01	-47.34
CC(=O)NC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1F	REAL300017311586	0	36	-1.0	-48.93	325.53	2.87	-46.06
COC1=CC(Cl)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1OC	REAL300017311587	0	37	-1.0	-45.03	322.16	3.32	-41.71
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC(F)F)C(F)=C2)C1	REAL300017311588	0	33	-1.0	-46.67	309.83	3.50	-43.17
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(F)(F)F)C(F)=C2)C1	REAL300017311589	0	32	-1.0	-43.87	308.67	4.91	-38.96
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C	REAL300017311590	0	40	-1.0	-49.21	355.65	0.94	-48.27
CCOC(=O)C1=CC2=CC(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)=CC=C2S1	REAL300017311591	0	41	-1.0	-47.37	378.96	6.89	-40.48
COC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(Br)=C1	REAL300017311592	0	33	-1.0	-44.86	294.57	3.49	-41.37
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(S(C)(=O)=O)N=C2)C1	REAL300017311593	0	34	-1.0	-53.70	321.14	-0.56	-54.26
CC1=CC2=C(C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1)OCO2	REAL300017311594	0	35	-1.0	-43.88	291.93	3.00	-40.88
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC(Br)=CC=C3OC2)C1	REAL300017311595	0	35	-1.0	-45.17	330.26	4.95	-40.22
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311596	0	35	-1.0	-49.06	312.64	5.07	-43.99
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Cl)C=C2Cl)C1	REAL300017311597	0	29	-1.0	-41.36	280.25	4.61	-36.75
CC1=CC(F)=CC(C)=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311598	0	35	-1.0	-42.93	296.14	5.60	-37.33
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC=C2Br)C1	REAL300017311599	0	29	-1.0	-40.49	281.72	4.71	-35.78
COC1=CC2=C(C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1)OCC(=O)N2	REAL300017311600	0	39	-1.0	-50.08	341.26	0.91	-49.17
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=NSN=C32)C1	REAL300017311601	0	30	-1.0	-48.67	281.74	2.07	-46.60
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(Br)=C2F)C1	REAL300017311602	0	29	-1.0	-47.85	288.95	4.46	-43.39
COC(=O)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1OC	REAL300017311603	0	39	-1.0	-47.92	346.43	4.56	-43.36
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC(C(N)=O)=C2)C1	REAL300017311604	0	33	-1.0	-49.08	313.32	1.22	-47.86
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C3OC(C)(C)CC3=CC=C2)C1	REAL300017311605	0	40	-1.0	-51.00	341.38	5.09	-45.91
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(F)(F)F)C(C#N)=C2)C1	REAL300017311606	0	33	-1.0	-46.26	321.02	5.03	-41.23
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=C(Cl)C=C2Cl)C1	REAL300017311607	0	31	-2.0	-101.26	312.94	5.37	-95.89
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311608	0	35	-2.0	-100.53	318.95	4.25	-96.28
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(O)C(C(=O)[O-])=C2)C1	REAL300017311609	0	32	-2.0	-101.25	301.61	2.45	-98.80
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300017311610	0	35	-2.0	-103.16	321.99	5.78	-97.38
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC=C2Br)C1	REAL300017311611	0	31	-2.0	-93.29	301.95	4.89	-88.40
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300017311612	0	37	-2.0	-103.28	334.13	6.08	-97.20
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC=C2F)C1	REAL300017311613	0	31	-2.0	-93.72	296.72	4.42	-89.30
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300017311614	0	34	-2.0	-117.20	312.73	5.27	-111.93
COC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017311615	0	35	-2.0	-105.74	320.09	4.48	-101.26
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300017311616	0	35	-2.0	-102.63	321.61	4.77	-97.86
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC(=O)[O-])C(F)=C2)C1	REAL300017311617	0	35	-2.0	-93.86	330.12	4.76	-89.10
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300017311618	0	31	-2.0	-106.93	290.14	4.37	-102.56
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)[O-])C(Cl)=C2)C1	REAL300017311619	0	31	-2.0	-90.57	305.31	4.80	-85.77
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311620	0	34	-2.0	-104.21	316.32	5.05	-99.16
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)CCC(=O)[O-])C=C2)C1	REAL300017311621	0	39	-2.0	-99.12	354.28	5.90	-93.22
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)C1	REAL300017311622	0	31	-2.0	-87.76	303.05	4.47	-83.29
CC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC(C(=O)[O-])=C1C	REAL300017311623	0	37	-2.0	-117.02	323.43	5.56	-111.46
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300017311624	0	33	-2.0	-104.20	318.73	5.16	-99.04
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=C(F)C=C2Br)C1	REAL300017311625	0	31	-2.0	-92.51	306.45	4.91	-87.60
COC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C(Cl)C=C1C(=O)[O-]	REAL300017311626	0	35	-2.0	-96.60	327.12	4.89	-91.71
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)[O-])C(Br)=C2)C1	REAL300017311627	0	31	-2.0	-89.80	309.05	4.90	-84.90
CC1=C(Br)C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017311628	0	34	-2.0	-111.18	328.44	5.65	-105.53
CC1=C(Br)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311629	0	34	-2.0	-93.39	315.81	5.40	-87.99
CC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC(C(=O)[O-])=C1F	REAL300017311630	0	34	-2.0	-117.31	315.37	5.14	-112.17
CC1=CC(F)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017311631	0	34	-2.0	-93.69	312.76	4.97	-88.72
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1Cl	REAL300017311632	0	34	-2.0	-94.28	318.54	5.36	-88.92
CC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC(C(=O)[O-])=C1Cl	REAL300017311633	0	34	-2.0	-114.55	321.76	5.44	-109.11
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311634	0	34	-2.0	-91.85	308.64	5.25	-86.60
COC1=CC(Cl)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017311635	0	35	-2.0	-98.94	327.01	4.84	-94.10
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2OC(F)(F)F)C1	REAL300017311636	0	35	-2.0	-105.36	328.61	4.95	-100.41
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2[N+](=O)[O-])C1	REAL300017311637	0	33	-2.0	-89.48	304.76	5.43	-84.05
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300017311638	0	28	-2.0	-93.96	283.24	3.57	-90.39
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300017311639	0	34	-2.0	-97.46	314.99	5.19	-92.27
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C(C(=O)[O-])=C2)C1	REAL300017311640	0	33	-2.0	-104.63	319.38	5.50	-99.13
CC1=CC(C)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(C)=C1CC(=O)[O-]	REAL300017311641	0	43	-2.0	-97.03	355.17	7.13	-89.90
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C(=O)[O-])=C2[N+](=O)[O-])C1	REAL300017311642	0	33	-2.0	-108.07	308.56	5.94	-102.13
CC(C)(C)C1=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C(C(=O)[O-])S1	REAL300017311643	0	40	-2.0	-108.89	344.02	6.62	-102.27
CC1=C(Cl)C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017311644	0	34	-2.0	-110.81	324.34	5.56	-105.25
CC1=C(F)C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017311645	0	34	-2.0	-109.96	315.50	5.16	-104.80
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC=CC=C3C(C(=O)[O-])=C2)C1	REAL300017311646	0	37	-2.0	-124.48	331.58	6.61	-117.87
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(Cl)=C2C#N)C1	REAL300017311647	0	30	-1.0	-61.20	292.98	4.58	-56.62
COC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C(=O)N(C)C	REAL300017311648	0	43	-1.0	-51.46	367.77	3.26	-48.20
CC1CC2=CC(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)=CC(Cl)=C2O1	REAL300017311649	0	37	-1.0	-46.11	337.91	4.96	-41.15
CC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017311650	0	34	-1.0	-44.22	308.54	5.03	-39.19
CCOC(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC([N+](=O)[O-])=C1C	REAL300017311651	0	43	-1.0	-43.97	377.00	6.54	-37.43
CC1=CC=C(Br)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311652	0	32	-1.0	-44.00	286.53	4.86	-39.14
COC(=O)C1=COC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311653	0	32	-1.0	-58.04	303.03	2.79	-55.25
COC1=CC=CC=C1N1C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=N1	REAL300017311654	0	40	-1.0	-51.21	352.10	4.60	-46.61
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C3C=CSC3=C2)C1	REAL300017311655	0	31	-1.0	-46.36	296.35	3.32	-43.04
CC(=O)N(C)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311656	0	39	-1.0	-58.63	340.32	4.58	-54.05
CC(=O)NC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1C	REAL300017311657	0	39	-1.0	-56.90	338.25	3.59	-53.31
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=NOC3=CC=CC=C32)C1	REAL300017311658	0	34	-1.0	-48.96	307.89	3.97	-44.99
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=C2NC(=O)CO3)C1	REAL300017311659	0	35	-1.0	-46.45	303.83	1.75	-44.70
CN1CCCC2=CC=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=C21	REAL300017311660	0	41	-1.0	-47.18	338.55	4.41	-42.77
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(F)(F)F)N=C2)C1	REAL300017311661	0	31	-1.0	-44.48	299.86	3.15	-41.33
CC1=CC=C(Cl)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311662	0	32	-1.0	-44.56	284.92	4.78	-39.78
COC1=CC=CC(OC)=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311663	0	37	-1.0	-53.04	318.33	4.38	-48.66
CC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CN=C1Cl	REAL300017311664	0	31	-1.0	-44.73	292.69	3.14	-41.59
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3NC(=O)C=CC3=C2)C1	REAL300017311665	0	35	-1.0	-49.32	315.73	2.90	-46.42
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC([N+](=O)[O-])=C2)C1	REAL300017311666	0	28	-1.0	-55.11	284.20	3.81	-51.30
CC(C)(C)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)S1	REAL300017311667	0	38	-1.0	-45.63	337.34	5.50	-40.13
COC1=CC(OC)=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311668	0	37	-1.0	-48.10	323.34	2.45	-45.65
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C#N)=CC=C2Cl)C1	REAL300017311669	0	30	-1.0	-40.71	284.25	4.50	-36.21
CN1C=NC2=CC(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)=CC=C21	REAL300017311670	0	35	-1.0	-52.87	312.62	5.19	-47.68
CC1=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C2=NC=CC=C2C=C1	REAL300017311671	0	37	-1.0	-52.33	305.68	5.40	-46.93
CCC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1CC	REAL300017311672	0	41	-1.0	-46.10	341.41	6.42	-39.68
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311673	0	37	-1.0	-41.63	318.95	6.10	-35.53
CC1=CC=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1Cl	REAL300017311674	0	32	-1.0	-58.20	290.91	5.01	-53.19
COC(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C(C)O1	REAL300017311675	0	35	-1.0	-44.29	309.51	3.05	-41.24
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CN=C2N)C1	REAL300017311676	0	30	-1.0	-52.55	282.52	1.84	-50.71
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC=C2C2=CC=NO2)C1	REAL300017311677	0	35	-1.0	-52.58	304.07	5.51	-47.07
COC(=O)C1=NSC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311678	0	31	-1.0	-60.47	290.72	2.42	-58.05
COC(=O)C1=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)SC=N1	REAL300017311679	0	31	-1.0	-69.67	300.19	2.50	-67.17
CC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC(C)=C1F	REAL300017311680	0	35	-1.0	-44.05	311.38	5.18	-38.87
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3CCNC(=O)C3=C2)C1	REAL300017311681	0	37	-1.0	-55.70	323.94	2.31	-53.39
CC1(C(=O)[O-])CN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1	REAL300017311682	0	40	-1.0	-46.29	326.19	1.98	-44.31
COC(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CN1C	REAL300017311683	0	36	-1.0	-61.62	324.20	4.16	-57.46
CC(C)C(=O)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311684	0	40	-1.0	-46.81	344.53	5.76	-41.05
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC(Cl)=CC=C2F)C1	REAL300017311685	0	32	-1.0	-45.37	306.57	5.17	-40.20
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=C(F)C(Cl)=C2)C1	REAL300017311686	0	32	-1.0	-41.52	307.13	5.19	-36.33
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(F)C=CC=C2Cl)C1	REAL300017311687	0	29	-1.0	-49.06	280.43	4.64	-44.42
COC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CN=C1Cl	REAL300017311688	0	32	-1.0	-45.14	302.89	1.89	-43.25
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC(C#N)=CC=C2F)C1	REAL300017311689	0	33	-1.0	-46.50	310.71	5.04	-41.46
COC(=O)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=N1	REAL300017311690	0	34	-1.0	-45.84	315.10	2.67	-43.17
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)C=CN=C2Cl)C1	REAL300017311691	0	28	-1.0	-56.29	282.11	3.50	-52.79
COC1=CC(C#N)=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311692	0	34	-1.0	-42.84	304.57	4.33	-38.51
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311693	0	35	-1.0	-45.57	333.59	5.09	-40.48
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C(C=C2Cl)NC(=O)O3)C1	REAL300017311694	0	32	-1.0	-40.93	295.18	1.61	-39.32
CCOC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=N1	REAL300017311695	0	35	-1.0	-44.91	313.40	1.47	-43.44
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(CS(C)(=O)=O)C=C2)C1	REAL300017311696	0	38	-1.0	-56.29	348.05	2.09	-54.20
CC(=O)NC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1F	REAL300017311697	0	36	-1.0	-51.90	325.54	2.86	-49.04
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=C21	REAL300017311698	0	43	-1.0	-58.95	357.35	5.49	-53.46
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311699	0	35	-1.0	-43.39	311.80	5.42	-37.97
CCN(CC)S(=O)(=O)C1=CC=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311700	0	46	-1.0	-60.93	400.03	3.59	-57.34
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311701	0	39	-1.0	-56.78	351.32	1.20	-55.58
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=C2CC1	REAL300017311702	0	46	-1.0	-53.77	377.11	5.80	-47.97
COC(=O)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C(F)(F)F	REAL300017311703	0	38	-1.0	-47.56	349.28	5.30	-42.26
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311704	0	38	-1.0	-44.14	323.73	6.03	-38.11
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC3=CC=CC=C23)C1	REAL300017311705	0	32	-1.0	-45.24	289.66	4.93	-40.31
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC=C2C(F)(F)F)C1	REAL300017311706	0	32	-1.0	-46.13	303.38	5.54	-40.59
COCCNC(=O)C1=CC=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311707	0	43	-1.0	-66.68	374.81	2.07	-64.61
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311708	0	42	-1.0	-47.50	360.47	5.50	-42.00
CCOC(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1C	REAL300017311709	0	41	-1.0	-46.62	357.04	5.95	-40.67
CCOC(=O)CC1=CC=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311710	0	41	-1.0	-51.15	363.17	6.20	-44.95
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1OC	REAL300017311711	0	40	-1.0	-50.46	357.48	3.62	-46.84
CCOC(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C(F)C=C1C	REAL300017311712	0	41	-1.0	-44.92	354.38	5.92	-39.00
CC1(C(=O)[O-])CN(S(=O)(=O)CCC2=CC=CC(Cl)=C2)C1	REAL300017311713	0	35	-1.0	-43.76	322.77	5.92	-37.84
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311714	0	38	-1.0	-46.26	338.24	5.37	-40.89
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C3=CC=CC=C3)=C2)C1	REAL300017311715	0	39	-1.0	-48.00	338.56	7.26	-40.74
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311716	0	43	-1.0	-45.58	381.24	1.72	-43.86
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=CC=C2Br)C1	REAL300017311717	0	32	-1.0	-46.62	301.19	5.19	-41.43
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CN1C	REAL300017311718	0	41	-1.0	-48.71	364.08	5.13	-43.58
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(F)C=CC=C2OC(F)(F)F)C1	REAL300017311719	0	33	-1.0	-48.91	312.11	4.73	-44.18
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(F)F)C=C2)C1	REAL300017311720	0	32	-1.0	-46.06	296.26	4.86	-41.20
CC1=NC(Cl)=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311721	0	31	-1.0	-43.37	285.17	3.04	-40.33
CC1=NC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C(Br)N1C	REAL300017311722	0	32	-1.0	-50.67	304.95	3.29	-47.38
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=CC([N+](=O)[O-])=C2)C1	REAL300017311723	0	30	-1.0	-42.89	285.44	2.77	-40.12
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311724	0	42	-1.0	-67.52	357.22	4.73	-62.79
COC(=O)C1=CC(Br)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)S1	REAL300017311725	0	32	-1.0	-43.67	328.67	4.36	-39.31
COC(=O)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(F)=C1	REAL300017311726	0	35	-1.0	-48.07	316.48	4.46	-43.61
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311727	0	40	-1.0	-49.21	354.83	3.47	-45.74
CC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C(=O)OC(C)C	REAL300017311728	0	44	-1.0	-46.70	377.28	6.67	-40.03
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311729	0	41	-1.0	-46.43	365.76	3.15	-43.28
COCCOC1=C(Cl)C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017311730	0	40	-1.0	-44.83	385.31	4.58	-40.25
COC(=O)C1(CS(=O)(=O)N2CC(C)(C(=O)[O-])C2)CCCC1	REAL300017311731	0	41	-1.0	-49.73	329.49	5.09	-44.64
COCC1=CC(Cl)=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311732	0	36	-1.0	-47.29	333.88	4.16	-43.13
CC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1C(F)(F)F	REAL300017311733	0	35	-1.0	-43.77	318.78	5.36	-38.41
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC3=CC=C(Cl)C=C3)C=C2)C1	REAL300017311734	0	40	-1.0	-55.28	368.55	7.41	-47.87
COC(=O)CC1=CC=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311735	0	38	-1.0	-51.44	341.31	5.28	-46.16
CC1(C(=O)[O-])CN(S(=O)(=O)CCC2=CC=CC=C2Br)C1	REAL300017311736	0	35	-1.0	-45.34	322.18	5.85	-39.49
COC(=O)C1(CS(=O)(=O)N2CC(C)(C(=O)[O-])C2)CCC1	REAL300017311737	0	38	-1.0	-70.56	325.78	4.46	-66.10
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(F)(F)F)S2)C1	REAL300017311738	0	29	-1.0	-41.71	295.09	4.09	-37.62
CC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1I	REAL300017311739	0	32	-1.0	-45.31	309.70	5.49	-39.82
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311740	0	42	-1.0	-51.79	371.92	4.29	-47.50
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311741	0	45	-1.0	-51.84	393.78	5.22	-46.62
COC(=O)C1(CS(=O)(=O)N2CC(C)(C(=O)[O-])C2)CCCCC1	REAL300017311742	0	44	-1.0	-67.23	344.55	6.20	-61.03
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311743	0	37	-1.0	-49.23	332.56	4.94	-44.29
CN1C=C([N+](=O)[O-])C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=N1	REAL300017311744	0	31	-1.0	-51.50	283.87	3.12	-48.38
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)N1CC(C)(C(=O)[O-])C1)=C2	REAL300017311745	0	42	-1.0	-50.03	364.17	7.69	-42.34
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=CC(Cl)=C2Br)C1	REAL300017311746	0	32	-1.0	-45.65	316.08	5.63	-40.02
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=CC(F)=C2Br)C1	REAL300017311747	0	32	-1.0	-46.17	306.88	5.23	-40.94
COC1=CC=C(Br)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1F	REAL300017311748	0	33	-1.0	-50.11	313.31	4.08	-46.03
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311749	0	39	-1.0	-42.46	336.50	6.15	-36.31
CC1(C(=O)[O-])CN(S(=O)(=O)C=CC2=CC=CC=C2Cl)C1	REAL300017311750	0	33	-1.0	-46.95	308.23	5.53	-41.42
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=C(F)C(F)=C2F)C1	REAL300017311751	0	31	-2.0	-100.52	300.84	4.43	-96.09
CC1=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C(C(N)=O)O1	REAL300017311752	0	33	-1.0	-45.15	291.19	-0.91	-46.06
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1OC	REAL300017311753	0	42	-2.0	-99.32	368.50	5.05	-94.27
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311754	0	35	-2.0	-108.71	312.35	4.48	-104.23
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C(=O)[O-])=C2F)C1	REAL300017311755	0	31	-2.0	-104.38	294.90	4.39	-99.99
CC1(C(=O)[O-])CN(S(=O)(=O)CC2=NOC3=C2CCCC3)C1	REAL300017311756	0	38	-1.0	-49.24	322.93	4.63	-44.61
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC=C2C(F)F)C1	REAL300017311757	0	29	-1.0	-45.80	273.23	3.88	-41.92
CC1(C(=O)[O-])CN(S(=O)(=O)CCC2=CC=CC(F)=C2)C1	REAL300017311758	0	35	-1.0	-44.31	312.45	5.48	-38.83
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311759	0	45	-1.0	-49.52	375.59	6.70	-42.82
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=CC=NC=C32)C1	REAL300017311760	0	34	-1.0	-51.69	295.07	4.10	-47.59
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)=CC=C21	REAL300017311761	0	49	-1.0	-53.73	390.98	6.31	-47.42
COC(=O)C1=CN(C)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311762	0	36	-1.0	-59.74	323.44	4.30	-55.44
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3NC(=O)CC(C)(C)C3=C2)C1	REAL300017311763	0	43	-1.0	-47.80	359.87	3.92	-43.88
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3CCN(C(=O)C4CC4)C3=C2)C1	REAL300017311764	0	44	-1.0	-59.65	375.05	6.51	-53.14
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=C21	REAL300017311765	0	43	-1.0	-59.70	365.17	5.79	-53.91
CSC1=CC=C(OC2=CC=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=C2)C=C1	REAL300017311766	0	44	-1.0	-55.77	392.01	7.90	-47.87
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=NN2CC2CCC2)C1	REAL300017311767	0	39	-1.0	-52.29	327.96	4.47	-47.82
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC(C(=O)[O-])=C2)C1	REAL300017311768	0	33	-3.0	-165.85	321.22	4.98	-160.87
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311769	0	35	-2.0	-101.11	319.74	3.51	-97.60
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC=C2[O-])C1	REAL300017311770	0	31	-3.0	-169.29	296.94	3.04	-166.25
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC=C2O)C1	REAL300017311770	1	32	-2.0	-96.91	297.44	2.32	-94.59
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300017311771	0	30	-2.0	-93.45	286.80	2.70	-90.75
CC1=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(C(=O)[O-])=NN1	REAL300017311772	0	31	-2.0	-124.25	283.48	2.39	-121.86
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311773	0	34	-2.0	-99.42	305.84	5.04	-94.38
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)OC(C(=O)[O-])=C2)C1	REAL300017311774	0	28	-2.0	-89.28	290.26	3.29	-85.99
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C(C3=CC=CC=C3)S2)C1	REAL300017311775	0	35	-1.0	-46.28	331.19	4.75	-41.53
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3NC(=O)COC3=C2)C1	REAL300017311776	0	35	-1.0	-48.54	315.08	1.08	-47.46
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Br)C=CO2)C1	REAL300017311777	0	26	-1.0	-56.03	263.69	2.77	-53.26
COC1=C(F)C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1F	REAL300017311778	0	33	-1.0	-43.65	310.22	3.39	-40.26
COC1=CC(F)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1F	REAL300017311779	0	33	-1.0	-43.98	297.45	3.17	-40.81
CCCCCOC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C(C)C	REAL300017311780	0	54	-1.0	-45.50	438.80	8.47	-37.03
COC1=CC(C(C)C)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C	REAL300017311781	0	45	-1.0	-45.38	351.36	5.45	-39.93
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311782	0	39	-1.0	-60.30	337.64	5.29	-55.01
CCOCCOC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C(C)C	REAL300017311783	0	52	-1.0	-48.05	429.80	6.32	-41.73
CC1CC2=CC=CC(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)=C2O1	REAL300017311784	0	37	-1.0	-47.90	312.34	4.53	-43.37
CC(C)(C)C1=NC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)S1	REAL300017311785	0	37	-1.0	-46.40	330.74	3.60	-42.80
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C3(C#N)CC3)C=C2)C1	REAL300017311786	0	37	-1.0	-47.74	331.26	6.09	-41.65
COC1=C(F)C=CC(F)=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311787	0	33	-1.0	-47.76	302.15	4.44	-43.32
CC1=C(Br)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C(C)S1	REAL300017311788	0	32	-1.0	-43.44	307.02	5.32	-38.12
CC1=CC(Cl)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(Br)=C1	REAL300017311789	0	32	-1.0	-46.39	312.96	5.97	-40.42
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=C21	REAL300017311790	0	46	-1.0	-58.25	372.44	5.80	-52.45
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)C=CC3=C2OCCO3)C1	REAL300017311791	0	35	-1.0	-49.53	315.76	4.55	-44.98
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=C21	REAL300017311792	0	43	-1.0	-48.78	361.49	5.33	-43.45
CN1N=C(Br)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311793	0	29	-1.0	-42.86	280.97	1.81	-41.05
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=CC(C(F)(F)F)=C2)C1	REAL300017311794	0	31	-1.0	-42.66	295.97	3.07	-39.59
CC1=NN2C=CC=NC2=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311795	0	34	-1.0	-58.51	302.77	3.54	-54.97
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CNC3=CC(Br)=CC=C32)C1	REAL300017311796	0	33	-1.0	-46.87	310.49	4.23	-42.64
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC=CC=C3S2)C1	REAL300017311797	0	32	-1.0	-46.98	303.21	5.28	-41.70
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CNC3=C(Br)C=CC=C23)C1	REAL300017311798	0	33	-1.0	-46.16	310.53	4.22	-41.94
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C3NC=C(Cl)C=C23)C1	REAL300017311799	0	32	-1.0	-55.27	306.97	3.63	-51.64
CC1=CC(C)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(C)=C1F	REAL300017311800	0	38	-1.0	-44.01	317.52	6.09	-37.92
COC1=CC=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1OC	REAL300017311801	0	37	-1.0	-49.20	318.74	3.70	-45.50
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3OCCNC(=O)C3=C2)C1	REAL300017311802	0	38	-1.0	-53.85	332.67	1.06	-52.79
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Br)C(C#N)=C2)C1	REAL300017311803	0	30	-1.0	-45.58	304.88	4.74	-40.84
COC1=CC=C(F)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1OC	REAL300017311804	0	37	-1.0	-50.20	325.16	4.10	-46.10
COC(=O)C1=C(Br)OC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311805	0	32	-1.0	-43.30	321.15	3.26	-40.04
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(I)S2)C1	REAL300017311806	0	26	-1.0	-41.90	282.66	4.09	-37.81
CN1C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(C2CCCC2)=N1	REAL300017311807	0	42	-1.0	-49.97	344.68	4.63	-45.34
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C#N)SC3=CC=CC=C32)C1	REAL300017311808	0	33	-1.0	-47.31	312.94	5.85	-41.46
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC(F)(F)F)C(C(=O)[O-])=C2)C1	REAL300017311809	0	35	-2.0	-97.48	336.59	4.96	-92.52
CC1(C(=O)[O-])CN(C(=O)CC2=C(Cl)C=CC=C2Cl)C1	REAL300017311810	0	31	-1.0	-44.90	297.02	7.94	-36.96
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC(F)F)C=C2)C1	REAL300017311811	0	33	-1.0	-47.98	301.32	3.51	-44.47
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CNC3=CC=C(Br)C=C32)C1	REAL300017311812	0	33	-1.0	-51.44	317.66	4.35	-47.09
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(F)C=CC3=C2OCO3)C1	REAL300017311813	0	32	-1.0	-50.15	293.80	3.08	-47.07
CN1N=NC2=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=CC=C21	REAL300017311814	0	34	-1.0	-58.10	308.49	2.25	-55.85
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC(Cl)=C2[O-])C1	REAL300017311815	0	29	-2.0	-90.66	301.33	3.49	-87.17
CC1=CC(C)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1Br	REAL300017311816	0	35	-1.0	-42.22	305.87	5.54	-36.68
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC(F)=CC(Cl)=C3OC2)C1	REAL300017311817	0	35	-1.0	-44.96	331.53	4.94	-40.02
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C3C=COC3=C(F)C=C2)C1	REAL300017311818	0	32	-1.0	-46.57	294.34	4.10	-42.47
CN1C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(C2CCC2)=N1	REAL300017311819	0	39	-1.0	-47.80	331.02	4.05	-43.75
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311820	0	47	-1.0	-45.04	364.07	7.37	-37.67
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C(F)(F)C(F)(F)F)=C2)C1	REAL300017311821	0	35	-1.0	-45.87	335.56	5.73	-40.14
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(CC3CCC3)N=C2)C1	REAL300017311822	0	39	-1.0	-47.88	336.04	4.56	-43.32
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C3CC3)C=CS2)C1	REAL300017311823	0	33	-1.0	-45.25	297.96	5.17	-40.08
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC=C2OCC2CC2)C1	REAL300017311824	0	40	-1.0	-48.20	359.79	6.66	-41.54
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311825	0	42	-1.0	-51.43	352.81	2.29	-49.14
COC1=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C2=NC=CC=C2C=C1	REAL300017311826	0	38	-1.0	-58.68	327.50	5.15	-53.53
COC(=O)C1=NN(C)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311827	0	35	-1.0	-46.41	315.38	2.04	-44.37
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300017311828	0	33	-1.0	-43.24	320.79	5.19	-38.05
COC(=O)C1=CC2=CC=C(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)C=C2C=C1	REAL300017311829	0	41	-1.0	-48.31	365.02	6.76	-41.55
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C(F)(F)CC(F)(F)F)=C2)C1	REAL300017311830	0	38	-1.0	-48.48	353.38	6.45	-42.03
CC(C)(C)N1N=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311831	0	38	-1.0	-43.45	304.81	3.44	-40.01
CC(C)(C)N1C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=N1	REAL300017311832	0	38	-1.0	-48.97	326.57	3.63	-45.34
CC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CN=C1C(F)(F)F	REAL300017311833	0	34	-1.0	-44.36	313.04	3.74	-40.62
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(F)=CC(C(F)(F)F)=C2)C1	REAL300017311834	0	32	-1.0	-41.33	307.21	5.00	-36.33
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C(F)(F)F)SC=C2)C1	REAL300017311835	0	29	-1.0	-56.30	276.54	3.95	-52.35
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC(C(F)(F)F)=C2)C1	REAL300017311836	0	29	-1.0	-53.88	294.77	4.15	-49.73
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(F)(F)F)C(Cl)=C2)C1	REAL300017311837	0	32	-1.0	-43.43	316.25	5.27	-38.16
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC=C2C(F)F)C1	REAL300017311838	0	32	-1.0	-69.79	286.92	5.48	-64.31
CCCC(=O)C1=CC=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311839	0	40	-1.0	-65.64	347.86	5.90	-59.74
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC=CC=C3CCC2)C1	REAL300017311840	0	40	-1.0	-46.84	331.83	6.88	-39.96
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3C(=C2)C(=O)OC3(C)C)C1	REAL300017311841	0	39	-1.0	-52.63	344.59	5.53	-47.10
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC(Cl)=CC=C3OC2)C1	REAL300017311842	0	35	-1.0	-45.36	325.70	4.84	-40.52
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C#N)=CC=C2OC(F)F)C1	REAL300017311843	0	34	-1.0	-58.52	321.95	4.37	-54.15
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311844	0	39	-1.0	-43.57	359.21	4.65	-38.92
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(N3C(=O)CCC3=O)N=C2)C1	REAL300017311845	0	38	-1.0	-55.05	338.50	3.81	-51.24
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC=C2C(F)(F)F)C1	REAL300017311846	0	29	-1.0	-42.65	278.83	3.99	-38.66
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(F)=CC=C2C(F)(F)F)C1	REAL300017311847	0	32	-1.0	-46.38	293.04	5.08	-41.30
COC(=O)C1=C(C)SC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311848	0	35	-1.0	-55.31	328.00	4.36	-50.95
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C3CC3)C=C2F)C1	REAL300017311849	0	36	-1.0	-47.69	311.02	5.91	-41.78
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C(Br)C=NC=C3S2)C1	REAL300017311850	0	31	-1.0	-43.66	318.74	4.06	-39.60
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=NN2C2CCCC2)C1	REAL300017311851	0	39	-1.0	-44.87	325.03	4.23	-40.64
CCC(C)N1N=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311852	0	38	-1.0	-44.84	320.13	3.51	-41.33
CNC(=O)NC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311853	0	38	-1.0	-51.51	333.29	1.44	-50.07
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(S(C)(=O)=O)=CS2)C1	REAL300017311854	0	32	-1.0	-46.14	316.02	0.42	-45.72
CN(C1CCCCCC1)S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311855	0	43	-1.0	-58.19	332.78	4.88	-53.31
COC1=CC(F)=C(F)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311856	0	33	-1.0	-41.54	296.49	4.04	-37.50
CN1C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(C2CCOCC2)=N1	REAL300017311857	0	43	-1.0	-47.57	354.19	2.72	-44.85
CC(F)(F)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1	REAL300017311858	0	35	-1.0	-46.72	317.57	5.39	-41.33
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(OC(F)F)=C2)C1	REAL300017311859	0	33	-1.0	-58.02	302.52	3.45	-54.57
CC1(C(=O)[O-])CN(S(=O)(=O)N2CCC(C3=CC=CC=C3)CC2)C1	REAL300017311860	0	44	-1.0	-46.79	351.78	6.18	-40.61
CC1=CC(C)=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C2=NC=CC=C12	REAL300017311861	0	40	-1.0	-55.21	329.71	6.10	-49.11
CC1(C(=O)[O-])CN(S(=O)(=O)N2CCC(C(F)(F)F)CC2)C1	REAL300017311862	0	37	-1.0	-47.29	314.27	3.71	-43.58
CCOCC1=CC=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311863	0	39	-1.0	-59.65	340.19	4.56	-55.09
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C(Br)C=CC=C3S2)C1	REAL300017311864	0	32	-1.0	-47.58	321.34	5.93	-41.65
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(F)C(C(=O)[O-])=C2F)C1	REAL300017311865	0	31	-2.0	-108.97	299.90	4.49	-104.48
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(F)=C(F)C(C(=O)[O-])=C2)C1	REAL300017311866	0	31	-2.0	-109.64	301.36	4.58	-105.06
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311867	0	39	-1.0	-45.63	338.68	4.88	-40.75
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C3CCCCC3)N=C2)C1	REAL300017311868	0	42	-1.0	-46.40	350.74	4.79	-41.61
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC3=CC=CC=C3)C=C2)C1	REAL300017311869	0	40	-1.0	-47.18	350.75	6.77	-40.41
CC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC(C)=C1Br	REAL300017311870	0	35	-1.0	-44.09	322.05	5.59	-38.50
CCN1N=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1Cl	REAL300017311871	0	32	-1.0	-44.82	303.37	2.68	-42.14
CC1(C(=O)[O-])CN(S(=O)(=O)C=CC2=CC=CC=C2Br)C1	REAL300017311872	0	33	-1.0	-46.84	312.24	5.62	-41.22
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)N1CC(C)(C(=O)[O-])C1)=C2	REAL300017311873	0	35	-1.0	-44.95	347.17	5.15	-39.80
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(F)C=C(Br)C=C2F)C1	REAL300017311874	0	29	-1.0	-43.38	291.90	4.82	-38.56
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(F)(F)F)N=C2F)C1	REAL300017311875	0	31	-1.0	-46.33	303.11	3.00	-43.33
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(F)C=CC3=CN=C(Cl)C=C32)C1	REAL300017311876	0	34	-1.0	-50.19	317.46	5.08	-45.11
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=CN=C(Cl)C=C32)C1	REAL300017311877	0	34	-1.0	-49.15	304.23	4.44	-44.71
CC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C2=CC=CC=C12	REAL300017311878	0	38	-1.0	-49.32	317.56	6.48	-42.84
COC1=CC=C(Br)C(F)=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311879	0	33	-1.0	-50.33	316.20	4.86	-45.47
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCCF)C=C2)C1	REAL300017311880	0	36	-1.0	-46.99	320.00	4.30	-42.69
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)=CC=C21	REAL300017311881	0	43	-1.0	-47.50	368.46	5.34	-42.16
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(F)C(Cl)=C2F)C1	REAL300017311882	0	29	-1.0	-44.42	290.05	4.50	-39.92
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)O1	REAL300017311883	0	35	-1.0	-62.26	324.96	0.09	-62.17
CN1C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(C2=CC=CC=C2)=N1	REAL300017311884	0	39	-1.0	-48.60	339.91	5.16	-43.44
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(NC(=O)C(F)(F)F)C=N2)C1	REAL300017311885	0	35	-1.0	-47.25	333.50	1.31	-45.94
CC1(C(=O)[O-])CN(S(=O)(=O)C=CC2=CC=CC(Br)=C2)C1	REAL300017311886	0	33	-1.0	-44.73	315.28	5.72	-39.01
CC1(C(=O)[O-])CN(S(=O)(=O)C=CC2=CC=C(Br)C=C2)C1	REAL300017311887	0	33	-1.0	-45.50	315.27	5.73	-39.77
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C3CC3)S2)C1	REAL300017311888	0	33	-1.0	-45.68	305.86	5.25	-40.43
COC(=O)C1CCCCN1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311889	0	40	-1.0	-61.26	322.89	4.31	-56.95
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3C(=C2)C(C)(C)CCC3(C)C)C1	REAL300017311890	0	51	-1.0	-46.05	394.10	8.04	-38.01
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C#N)C([N+](=O)[O-])=C2)C1	REAL300017311891	0	32	-1.0	-49.28	309.80	4.65	-44.63
COC1=CC=C(C=C(C)S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311892	0	40	-1.0	-45.84	336.18	4.90	-40.94
COC(=O)C=CC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311893	0	39	-1.0	-46.62	348.74	5.83	-40.79
CCOC(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=NN1	REAL300017311894	0	35	-1.0	-56.62	323.35	1.87	-54.75
CCOC(=O)C1=N[N-]C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311894	1	34	-2.0	-89.92	318.88	1.57	-88.35
CCOC(=O)C1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=N[N-]1	REAL300017311894	1	34	-2.0	-89.94	319.04	1.57	-88.37
COC1=CSC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1OC	REAL300017311895	0	34	-1.0	-56.93	312.89	2.79	-54.14
CC1(C(=O)[O-])CN(S(=O)(=O)N2C[C@@H]3CCCC[C@@H]3C2)C1	REAL300017311896	0	41	-1.0	-45.55	324.80	4.29	-41.26
CN(CCC1=CC=CC=C1)S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311897	0	40	-1.0	-58.57	342.85	5.78	-52.79
CC1(C(=O)[O-])CN(C(=O)N(C2=CC=CC=C2)C2=CC=CC=C2)C1	REAL300017311898	0	40	-1.0	-56.22	323.42	10.21	-46.01
CC1(C(=O)[O-])CN(C(=O)N2CCC(CC3=CC=CC=C3)CC2)C1	REAL300017311899	0	46	-1.0	-44.70	355.58	9.92	-34.78
CC(C)(C)OC(=O)N1CCN(C(=O)N2CC(C)(C(=O)[O-])C2)CC1	REAL300017311900	0	47	-1.0	-45.04	360.17	6.45	-38.59
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311901	0	48	-1.0	-49.05	373.72	7.13	-41.92
COC1=C(Br)C=CC(F)=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311902	0	33	-1.0	-46.88	314.27	4.97	-41.91
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(Cl)=C2OC(F)F)C1	REAL300017311903	0	33	-1.0	-64.66	312.01	4.93	-59.73
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(F)C(OC(F)F)=C2)C1	REAL300017311904	0	33	-1.0	-47.79	309.82	3.49	-44.30
CN1N=C2C=CC=CC2=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311905	0	35	-1.0	-54.77	307.42	3.99	-50.78
CN1C=CC2=CC(S(=O)(=O)N3CC(C)(C(=O)[O-])C3)=CC=C21	REAL300017311906	0	36	-1.0	-49.82	318.04	5.60	-44.22
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(F)=C2C(F)(F)F)C1	REAL300017311907	0	32	-1.0	-67.35	296.51	5.55	-61.80
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=C3OCCCOC3=C2)C1	REAL300017311908	0	38	-1.0	-44.45	340.94	4.42	-40.03
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=C(Cl)S2)C1	REAL300017311909	0	26	-1.0	-40.13	287.13	4.02	-36.11
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311910	0	42	-1.0	-51.79	354.71	6.36	-45.43
CC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC2=C1N(C)C(=O)C2(C)C	REAL300017311911	0	46	-1.0	-46.66	380.38	5.85	-40.81
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)N=C3C=C(Cl)C=CN32)C1	REAL300017311912	0	32	-1.0	-48.62	318.35	5.33	-43.29
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)C(F)F)C=C2)C1	REAL300017311913	0	34	-1.0	-47.36	313.53	4.57	-42.79
COC(=O)[C@@H]1CCCN1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311914	0	37	-1.0	-48.89	316.31	3.71	-45.18
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(I)C=CS2)C1	REAL300017311915	0	26	-1.0	-44.83	274.16	3.82	-41.01
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(OC3=CC=CC=C3)=C2)C1	REAL300017311916	0	40	-1.0	-48.20	353.05	6.69	-41.51
CC(F)(F)C1=CC=CC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311917	0	35	-1.0	-53.26	298.42	5.44	-47.82
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3NC(=O)C(F)(F)C3=C2)C1	REAL300017311918	0	34	-1.0	-49.42	319.20	2.42	-47.00
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Cl)C3=NSN=C32)C1	REAL300017311919	0	30	-1.0	-46.19	298.48	2.55	-43.64
CC1=CC(Cl)=NC=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311920	0	31	-1.0	-43.37	282.38	2.92	-40.45
C=C(C)COC1=CC=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311921	0	40	-1.0	-59.58	346.94	5.50	-54.08
CCN1C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(C2CC2)=N1	REAL300017311922	0	39	-1.0	-47.09	325.24	4.14	-42.95
CC1=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C2=NSN=C2C=C1	REAL300017311923	0	33	-1.0	-63.95	298.52	3.26	-60.69
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC=C(Cl)C=C3C=C2)C1	REAL300017311924	0	35	-1.0	-45.65	326.98	6.62	-39.03
CC(=O)OC1CCN(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C1	REAL300017311925	0	37	-1.0	-45.32	319.98	3.03	-42.29
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC(C3=CC=CC=C3)=C2)C1	REAL300017311926	0	39	-1.0	-46.32	353.01	7.86	-38.46
CCC1=CC(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=CC=C1Br	REAL300017311927	0	35	-1.0	-43.86	323.39	5.73	-38.13
CC1=NN(C2CCCC2)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311928	0	42	-1.0	-58.67	351.88	4.95	-53.72
COCCC1=CC=C(OC)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311929	0	43	-1.0	-49.86	367.17	4.17	-45.69
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC=CC=C3C=C2Cl)C1	REAL300017311930	0	35	-1.0	-58.41	317.96	6.52	-51.89
CN1N=C2CCOCC2=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311931	0	37	-1.0	-50.15	314.34	1.66	-48.49
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=C3OCCOC3=C2)C1	REAL300017311932	0	35	-1.0	-47.80	326.89	3.76	-44.04
CC(=O)OCC1CCN(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)CC1	REAL300017311933	0	43	-1.0	-48.83	358.26	4.64	-44.19
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311934	0	43	-1.0	-49.13	371.05	4.62	-44.51
CC1(C(=O)[O-])CN(S(=O)(=O)N2CCN(CC(F)F)CC2)C1	REAL300017311935	0	39	-1.0	-59.76	326.46	1.74	-58.02
COC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(C)=N1	REAL300017311936	0	35	-1.0	-44.24	296.50	0.95	-43.29
COC1=NC=C(C)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311937	0	35	-1.0	-59.19	310.42	1.87	-57.32
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC3CCOCC3)C=C2)C1	REAL300017311938	0	44	-1.0	-46.81	363.96	4.31	-42.50
COC1=NC=C(Cl)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311939	0	32	-1.0	-44.19	298.37	1.74	-42.45
COC1=NC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C	REAL300017311940	0	35	-1.0	-46.27	309.35	1.34	-44.93
CC(C)CN1C=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=N1	REAL300017311941	0	38	-1.0	-47.46	327.30	4.01	-43.45
CC1=NN(C(C)C)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311942	0	38	-1.0	-47.09	324.72	3.46	-43.63
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC(C(F)(F)F)=N2)C1	REAL300017311943	0	28	-1.0	-45.57	289.41	1.90	-43.67
CC1(C(=O)[O-])CN(S(=O)(=O)C=CC2=CC=C(Cl)C=C2Cl)C1	REAL300017311944	0	33	-1.0	-43.09	324.95	6.04	-37.05
COC(=O)C1=NC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1C	REAL300017311945	0	37	-1.0	-46.40	328.82	3.30	-43.10
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C#N)=CC=C2[N+](=O)[O-])C1	REAL300017311946	0	32	-1.0	-52.24	297.12	5.25	-46.99
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=NN2C2=CC=CC=C2)C1	REAL300017311947	0	36	-1.0	-48.91	315.08	4.68	-44.23
CC1=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=NN1C(C)C	REAL300017311948	0	38	-1.0	-47.32	323.71	3.53	-43.79
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C3CC3(F)F)=C2)C1	REAL300017311949	0	36	-1.0	-57.67	323.13	6.06	-51.61
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=CC(C(F)F)=C2)C1	REAL300017311950	0	31	-1.0	-47.73	291.31	3.04	-44.69
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C1	REAL300017311951	0	43	-1.0	-56.11	371.95	7.61	-48.50
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C3CC3(F)F)C=C2)C1	REAL300017311952	0	36	-1.0	-59.69	324.64	6.28	-53.41
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CNC3=CC(Cl)=CC=C32)C1	REAL300017311953	0	33	-1.0	-46.77	305.94	4.12	-42.65
CC1(C(=O)[O-])CN(C(=O)N2CC=C(Br)CC2)C1	REAL300017311954	0	31	-1.0	-52.38	268.87	6.43	-45.95
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(F)F)=CC=C2F)C1	REAL300017311955	0	32	-1.0	-46.96	293.98	4.67	-42.29
CN(C1CCS(=O)(=O)C1)S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311956	0	37	-1.0	-64.29	320.48	-0.12	-64.41
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3CC(C(=O)[O-])CC3=C2)C1	REAL300017311957	0	38	-2.0	-122.72	334.61	6.36	-116.36
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC=C2C2CC2(F)F)C1	REAL300017311958	0	36	-1.0	-41.62	305.78	5.73	-35.89
CC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(Cl)=C1Cl	REAL300017311959	0	32	-1.0	-45.67	305.47	5.33	-40.34
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC(F)(F)F)C=C2F)C1	REAL300017311960	0	33	-1.0	-42.61	307.73	3.59	-39.02
CC1(C(=O)[O-])CN(S(=O)(=O)C2=C(F)N(C3=CC=CC=C3)N=C2)C1	REAL300017311961	0	36	-1.0	-46.99	332.25	4.91	-42.08
COC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C(C(F)F)=C1	REAL300017311962	0	36	-1.0	-46.45	312.46	4.06	-42.39
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)N1CC(C)(C(=O)[O-])C1	REAL300017311963	0	35	-1.0	-55.42	328.10	2.22	-53.20
CC1=CC=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C2=NC=CC=C12	REAL300017311964	0	37	-1.0	-53.25	320.20	5.07	-48.18
CC1(C(=O)[O-])CN(C(=O)N2CC(OCC3=CC=CC=C3)C2)C1	REAL300017311965	0	41	-1.0	-45.93	342.21	7.25	-38.68
CC(C)(C)OC(=O)NC1CN(C(=O)N2CC(C)(C(=O)[O-])C2)C1	REAL300017311966	0	44	-1.0	-47.57	353.84	4.12	-43.45
CC1(C(=O)[O-])CN(S(=O)(=O)N2CC=C(Br)CC2)C1	REAL300017311967	0	32	-1.0	-55.09	294.85	3.45	-51.64
CCC1=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C(C(=O)[O-])O1	REAL300017311968	0	34	-2.0	-95.04	312.28	4.15	-90.89
CC1=CC=C(OC(C)C)C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)=C1	REAL300017311969	0	42	-1.0	-48.08	351.91	5.89	-42.19
CC1=C(S(=O)(=O)N2CC(C)(C(=O)[O-])C2)C=C(Cl)S1	REAL300017311970	0	29	-1.0	-55.16	285.77	4.16	-51.00
CC1(C(=O)[O-])CN(S(=O)(=O)C2=CNC3=CC(C(F)(F)F)=CC=C32)C1	REAL300017311971	0	36	-1.0	-46.55	328.18	4.61	-41.94
CN1C=C(S(=O)(=O)NCC2=CC(C(=O)[O-])=C3CCCCN23)C=N1	REAL300017311972	0	40	-1.0	-63.12	346.98	3.86	-59.26
CCN1C=C(S(=O)(=O)NCC2=CC(C(=O)[O-])=C3CCCCN23)C=C1C(=O)[O-]	REAL300017311973	0	46	-2.0	-118.01	398.92	6.92	-111.09
CC1=CC=C(S(=O)(=O)NCC2=CC(C(=O)[O-])=C3CCCCN23)C=C1	REAL300017311974	0	43	-1.0	-60.42	363.85	6.82	-53.60
O=C([O-])C1=C2CCCCN2C(CNS(=O)(=O)C2=CC(F)=CC(Cl)=C2)=C1	REAL300017311975	0	40	-1.0	-59.09	365.58	6.74	-52.35
O=C([O-])C1=C2CCCCN2C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2)=C1	REAL300017311976	0	42	-2.0	-118.23	370.90	6.71	-111.52
CC1=CC=C(S(=O)(=O)NCC2=CC(C(=O)[O-])=C3CCCCN23)C=C1C(=O)[O-]	REAL300017311977	0	45	-2.0	-119.87	390.97	7.36	-112.51
O=C([O-])C1=C2CCCCN2C(CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300017311978	0	42	-2.0	-110.93	370.87	6.71	-104.22
O=C([O-])CC1=CC=C(S(=O)(=O)NCC2=CC(C(=O)[O-])=C3CCCCN23)S1	REAL300017311979	0	42	-2.0	-105.94	385.47	6.66	-99.28
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1=CC(C(=O)[O-])=C2CCCCN12	REAL300017311980	0	45	-2.0	-110.62	385.52	7.60	-103.02
O=C([O-])C1=CSC(S(=O)(=O)NCC2=CC(C(=O)[O-])=C3CCCCN23)=C1	REAL300017311981	0	39	-2.0	-113.20	364.06	5.72	-107.48
CN1C=C(S(=O)(=O)NCC2=CC(C(=O)[O-])=C3CCCCN23)C=C1C(=O)[O-]	REAL300017311982	0	43	-2.0	-117.24	377.54	6.05	-111.19
CC1=C(C(=O)[O-])SC(S(=O)(=O)NCC2=CC(C(=O)[O-])=C3CCCCN23)=C1	REAL300017311983	0	42	-2.0	-108.24	380.03	6.40	-101.84
CC1=C(C(=O)[O-])C(S(=O)(=O)NCC2=CC(C(=O)[O-])=C3CCCCN23)=C(C)O1	REAL300017311984	0	45	-2.0	-112.45	385.30	7.10	-105.35
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NCC1=CC(C(=O)[O-])=C2CCCCN12	REAL300017311985	0	45	-2.0	-116.42	380.01	7.49	-108.93
CC1=CC(S(=O)(=O)NCC2=CC(C(=O)[O-])=C3CCCCN23)=CC=C1C(=O)[O-]	REAL300017311986	0	45	-2.0	-109.91	386.90	7.24	-102.67
CN(C)S(=O)(=O)NCC1=CC(C(=O)[O-])=C2CCCCN12	REAL300017311987	0	38	-1.0	-59.43	319.56	3.36	-56.07
N#CC1=CC=CC=C1CS(=O)(=O)NCC1=CC(C(=O)[O-])=C2CCCCN12	REAL300017311988	0	44	-1.0	-68.28	384.59	7.10	-61.18
O=C([O-])C1=C2CCCCN2C(CNS(=O)(=O)C2=CC=C3OCCOC3=C2)=C1	REAL300017311989	0	46	-1.0	-63.47	386.92	5.31	-58.16
O=C([O-])C1=C2CCCCN2C(CNS(=O)(=O)C=CC2=CC=CC=C2)=C1	REAL300017311990	0	44	-1.0	-61.01	374.34	7.32	-53.69
CN1C=C(S(=O)(=O)NCC2=CC(C(=O)[O-])=C3CCCCN23)C(=O)N(C)C1=O	REAL300017311991	0	46	-1.0	-72.71	389.01	5.17	-67.54
CN1C=C(S(=O)(=O)[N-]CC2=CC(C(=O)[O-])=C3CCCCN23)C(=O)N(C)C1=O	REAL300017311991	1	45	-2.0	-117.38	386.77	4.78	-112.60
CC1=NN(C)C(C)=C1S(=O)(=O)NCC1=CC(C(=O)[O-])=C2CCCCN12	REAL300017311992	0	46	-1.0	-62.30	379.13	5.18	-57.12
CC1=NNC(C)=C1S(=O)(=O)NCC1=CC(C(=O)[O-])=C2CCCCN12	REAL300017311993	0	43	-1.0	-62.67	358.64	3.98	-58.69
O=C([O-])C1=C2CCCCN2C(CNS(=O)(=O)C2=CC=C3NC(=O)OC3=C2)=C1	REAL300017311994	0	43	-1.0	-64.47	374.19	3.65	-60.82
O=C([O-])C1=C2CCCCN2C(CNS(=O)(=O)CC2=CC=CC=C2)=C1	REAL300017311995	0	43	-1.0	-62.44	366.19	6.87	-55.57
COC1=CC=C(S(=O)(=O)NCC2=CC(C(=O)[O-])=C3CCCCN23)C=C1	REAL300017311996	0	44	-1.0	-61.31	371.92	5.44	-55.87
O=C([O-])C1=C2CCCCN2C(CNS(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])=C1	REAL300017311997	0	42	-1.0	-69.86	359.96	7.64	-62.22
CCOC1=CC=C(S(=O)(=O)NCC2=CC(C(=O)[O-])=C3CCCCN23)C=C1	REAL300017311998	0	47	-1.0	-61.15	393.78	6.37	-54.78
O=C([O-])C1=C2CCCCN2C(CNS(=O)(=O)C2=CC=C(F)C=C2F)=C1	REAL300017311999	0	40	-1.0	-58.75	347.10	5.97	-52.78
O=C([O-])C1=C2CCCCN2C(CNS(=O)(=O)C2=CC=C(F)C=C2)=C1	REAL300017312000	0	40	-1.0	-59.94	348.83	6.21	-53.73
CC1=CC=C(CS(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1F	REAL300017329348	0	40	-1.0	-56.87	323.21	6.15	-50.72
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CC#N)C=C1	REAL300017329349	0	38	-1.0	-62.71	316.45	5.72	-56.99
COC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC(F)=C1F	REAL300017329350	0	40	-1.0	-49.45	350.12	4.90	-44.55
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017329351	0	46	-1.0	-56.20	358.39	6.01	-50.19
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017329352	0	52	-1.0	-53.78	370.97	5.97	-47.81
CC1=NC2=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=CC=C2C=C1	REAL300017329353	0	42	-1.0	-49.22	336.40	5.47	-43.75
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017329354	0	42	-1.0	-61.90	338.55	6.58	-55.32
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017329355	0	45	-1.0	-55.63	351.60	2.98	-52.65
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329356	0	48	-1.0	-42.62	396.99	5.81	-36.81
CCCN1C=NC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329357	0	40	-1.0	-63.08	321.91	5.29	-57.79
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017329358	0	35	-1.0	-51.51	312.01	5.31	-46.20
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017329358	1	34	-2.0	-113.89	331.40	5.03	-108.86
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C#N)SC=C1	REAL300017329359	0	32	-1.0	-61.63	273.72	3.49	-58.14
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1CCC(F)CC1	REAL300017329360	0	43	-1.0	-58.75	323.79	5.73	-53.02
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C1Cl	REAL300017329361	0	37	-1.0	-51.02	319.93	5.25	-45.77
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017329362	0	40	-1.0	-64.87	322.51	5.57	-59.30
CC1=CSC(C2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C2)=N1	REAL300017329363	0	43	-1.0	-54.78	358.49	6.03	-48.75
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1F	REAL300017329364	0	40	-1.0	-58.38	340.08	5.49	-52.89
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(C)C)=C1F	REAL300017329364	1	39	-2.0	-121.33	358.80	5.11	-116.22
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329365	0	43	-1.0	-58.46	353.93	5.07	-53.39
CC1=C(Br)C=CC=C1CS(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329366	0	40	-1.0	-56.60	340.70	6.07	-50.53
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017329367	0	37	-1.0	-55.68	318.12	5.86	-49.82
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017329368	0	34	-1.0	-49.83	310.61	5.71	-44.12
CC1=CC(C(N)=O)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329369	0	41	-1.0	-61.47	340.42	1.60	-59.87
CCCCCCCCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329370	0	59	-1.0	-52.68	464.84	9.09	-43.59
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329371	0	49	-1.0	-57.65	382.24	6.89	-50.76
CCC1CCN(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)CC1	REAL300017329372	0	45	-1.0	-38.54	319.99	4.92	-33.62
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017329373	0	40	-1.0	-56.06	325.88	6.27	-49.79
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1F	REAL300017329374	0	40	-1.0	-59.03	322.94	6.29	-52.74
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017329375	0	40	-1.0	-58.22	332.15	6.57	-51.65
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329376	0	38	-1.0	-38.81	329.78	5.33	-33.48
COC1=CC2=C(C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C(=O)NCCC2	REAL300017329377	0	49	-1.0	-66.39	370.12	2.88	-63.51
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)S2)C1	REAL300017329378	0	45	-1.0	-59.73	363.55	5.01	-54.72
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)SC2=CC=C(C#N)C=C12	REAL300017329379	0	41	-1.0	-56.10	347.09	7.22	-48.88
COC1CCN(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)CC1	REAL300017329380	0	43	-1.0	-41.82	313.37	2.67	-39.15
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017329381	0	37	-1.0	-55.20	329.90	5.62	-49.58
CCC(C)OC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329382	0	47	-1.0	-53.42	374.51	5.83	-47.59
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC(C)CC(F)(F)F	REAL300017329383	0	39	-1.0	-59.20	309.91	4.87	-54.33
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017329384	0	41	-1.0	-57.20	347.64	5.95	-51.25
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C2)=N1	REAL300017329385	0	46	-1.0	-43.71	367.40	4.17	-39.54
COC1=CC(F)=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329386	0	38	-1.0	-41.01	308.75	4.67	-36.34
COC(=O)C1=C(C)C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)O1	REAL300017329387	0	40	-1.0	-54.68	332.19	4.09	-50.59
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(C)C)O1	REAL300017329387	1	39	-2.0	-115.52	340.64	3.33	-112.19
CCC1=NC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CN1CC1CC1	REAL300017329388	0	47	-1.0	-60.54	376.75	7.14	-53.40
CC(=O)N1CC2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C2C1	REAL300017329389	0	45	-1.0	-62.86	356.03	5.07	-57.79
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017329390	0	37	-1.0	-53.15	313.53	4.06	-49.09
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017329391	0	37	-1.0	-64.72	321.51	4.34	-60.38
CCCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C(C)C	REAL300017329392	0	53	-1.0	-54.64	405.66	7.59	-47.05
CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C(C)=C1[N+](=O)[O-]	REAL300017329393	0	42	-1.0	-45.93	337.63	6.65	-39.28
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C2CC2)C=NN1C	REAL300017329394	0	41	-1.0	-50.97	328.63	3.85	-47.12
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017329395	0	47	-1.0	-43.93	376.28	6.69	-37.24
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017329396	0	48	-1.0	-56.80	391.69	7.91	-48.89
COC(CS(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C1=CC=C(F)C=C1	REAL300017329397	0	44	-1.0	-56.29	356.42	5.50	-50.79
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017329398	0	46	-1.0	-56.57	358.27	6.00	-50.57
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1Cl	REAL300017329399	0	42	-1.0	-53.87	351.36	3.36	-50.51
COC(=O)C1=CC=CC2=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=CC=C12	REAL300017329400	0	46	-1.0	-44.80	365.56	7.18	-37.62
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C	REAL300017329401	0	45	-1.0	-56.24	358.21	3.63	-52.61
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1(C(F)F)CCCC1	REAL300017329402	0	43	-1.0	-56.17	323.60	5.84	-50.33
CCOC1(CS(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)CCOCC1	REAL300017329403	0	48	-1.0	-59.45	349.49	3.50	-55.95
CCOC(CS(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C1CC1	REAL300017329404	0	44	-1.0	-58.89	340.32	4.88	-54.01
COC(=O)C1=CC(F)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1F	REAL300017329405	0	40	-1.0	-58.31	329.75	5.05	-53.26
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(C)C)=C1F	REAL300017329405	1	39	-2.0	-120.79	348.48	4.66	-116.13
CC(=O)N1CCC2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C(Cl)C=C21	REAL300017329406	0	45	-1.0	-64.24	357.95	5.94	-58.30
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(F)(F)F)=NN1C	REAL300017329407	0	37	-1.0	-48.61	316.41	3.34	-45.27
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017329408	0	45	-1.0	-55.84	385.08	8.25	-47.59
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329409	0	37	-1.0	-36.31	316.19	5.75	-30.56
CC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1Br	REAL300017329410	0	37	-1.0	-41.14	309.66	5.49	-35.65
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329411	0	40	-1.0	-49.92	331.36	5.71	-44.21
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017329412	0	42	-1.0	-53.11	332.55	2.19	-50.92
COC1=CC(Br)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329413	0	38	-1.0	-53.20	325.03	4.46	-48.74
COC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C1[N+](=O)[O-]	REAL300017329414	0	40	-1.0	-50.71	328.14	5.32	-45.39
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329415	0	40	-1.0	-55.40	338.16	6.00	-49.40
COCCN1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=N1	REAL300017329416	0	41	-1.0	-55.25	334.24	2.05	-53.20
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329417	0	47	-1.0	-55.38	363.39	5.68	-49.70
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017329418	0	41	-1.0	-57.34	337.63	5.19	-52.15
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017329419	0	42	-1.0	-57.77	346.20	6.90	-50.87
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017329420	0	34	-1.0	-51.60	301.22	5.20	-46.40
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017329421	0	37	-1.0	-55.86	309.70	5.53	-50.33
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017329422	0	41	-1.0	-67.19	337.22	2.45	-64.74
CCN1C(=O)OC2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C21	REAL300017329423	0	43	-1.0	-57.22	360.38	5.11	-52.11
CC1=C(Br)C=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329424	0	37	-1.0	-39.61	307.22	5.58	-34.03
COCC1=CC=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329425	0	41	-1.0	-42.06	318.38	4.36	-37.70
COC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C1Br	REAL300017329426	0	38	-1.0	-50.68	334.39	4.13	-46.55
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1	REAL300017329427	0	37	-1.0	-47.31	347.97	1.16	-46.15
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017329428	0	37	-1.0	-53.99	317.00	3.54	-50.45
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1	REAL300017329429	0	45	-1.0	-54.49	351.65	5.80	-48.69
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1	REAL300017329430	0	42	-1.0	-56.01	363.41	0.92	-55.09
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1F	REAL300017329431	0	45	-1.0	-55.02	384.88	1.81	-53.21
CCC(=O)NCC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C1OC	REAL300017329432	0	51	-1.0	-60.39	405.11	3.70	-56.69
CCC1=CC=C(CS(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329433	0	43	-1.0	-57.91	340.79	6.85	-51.06
COC1=CC=C(Br)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329434	0	38	-1.0	-40.98	320.96	4.22	-36.76
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017329435	0	49	-1.0	-55.97	398.23	4.60	-51.37
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329436	0	43	-1.0	-65.04	356.39	2.96	-62.08
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017329437	0	36	-1.0	-51.00	322.42	4.42	-46.58
CC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C1Br	REAL300017329438	0	39	-1.0	-50.78	331.77	5.58	-45.20
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329439	0	39	-1.0	-62.27	318.72	5.23	-57.04
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC(C#N)=C1	REAL300017329440	0	35	-1.0	-51.88	316.28	5.50	-46.38
CCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1Br	REAL300017329441	0	41	-1.0	-53.50	356.24	5.05	-48.45
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017329442	0	48	-1.0	-61.20	391.80	4.12	-57.08
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017329443	0	37	-1.0	-60.26	306.96	5.52	-54.74
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329444	0	47	-1.0	-39.93	381.93	6.00	-33.93
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)N1CCOC(C)(C)C1	REAL300017329445	0	43	-1.0	-53.29	317.62	3.34	-49.95
COC1=C(C)C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C	REAL300017329446	0	44	-1.0	-53.80	347.81	5.45	-48.35
CC(C)CCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329447	0	50	-1.0	-53.58	384.19	6.90	-46.68
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017329448	0	48	-1.0	-53.42	366.66	6.83	-46.59
CC(C)COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329449	0	47	-1.0	-53.62	367.32	6.31	-47.31
CCCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329450	0	44	-1.0	-53.66	347.22	5.61	-48.05
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1Cl	REAL300017329451	0	38	-1.0	-53.89	329.99	4.01	-49.88
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017329452	0	38	-1.0	-53.86	327.56	4.70	-49.16
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C	REAL300017329453	0	41	-1.0	-54.02	334.07	4.20	-49.82
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C1OC(C)C	REAL300017329454	0	47	-1.0	-53.55	373.85	5.75	-47.80
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C(C)=C1	REAL300017329455	0	41	-1.0	-42.05	318.76	4.19	-37.86
COCCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329456	0	45	-1.0	-55.84	358.24	4.15	-51.69
COCCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C	REAL300017329457	0	48	-1.0	-56.11	379.25	4.80	-51.31
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1F	REAL300017329458	0	37	-1.0	-58.47	303.29	5.46	-53.01
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329459	0	45	-1.0	-61.06	364.97	4.24	-56.82
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017329460	0	49	-1.0	-54.58	377.34	3.87	-50.71
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL300017329461	0	44	-1.0	-55.27	356.62	4.02	-51.25
CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C(Br)=C1	REAL300017329462	0	37	-1.0	-54.29	320.86	5.57	-48.72
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl	REAL300017329463	0	40	-1.0	-60.96	338.27	2.36	-58.60
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329464	0	40	-1.0	-41.69	333.82	6.25	-35.44
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL300017329465	0	35	-1.0	-51.37	320.68	4.96	-46.41
CC1=CC(Br)=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329466	0	37	-1.0	-37.89	310.60	5.51	-32.38
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1C	REAL300017329467	0	42	-1.0	-59.52	333.27	7.15	-52.37
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329468	0	40	-1.0	-41.54	347.37	5.20	-36.34
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329469	0	43	-1.0	-43.58	349.78	2.42	-41.16
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F	REAL300017329470	0	38	-1.0	-39.00	317.33	5.94	-33.06
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(C#N)=C1	REAL300017329471	0	35	-1.0	-53.61	310.38	5.30	-48.31
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329472	0	50	-1.0	-54.75	385.95	6.21	-48.54
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017329473	0	46	-1.0	-56.04	382.29	2.49	-53.55
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329474	0	42	-1.0	-56.43	348.89	0.74	-55.69
CC(=O)NCCC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)S1	REAL300017329475	0	44	-1.0	-64.44	370.21	3.53	-60.91
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)O1	REAL300017329476	0	37	-1.0	-52.84	325.02	3.02	-49.82
COC(=O)C1=CC=C(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(C)C)O1	REAL300017329476	1	36	-2.0	-113.87	320.21	2.83	-111.04
CC1=NC(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)S1	REAL300017329477	0	36	-1.0	-53.51	297.36	3.07	-50.44
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017329478	0	35	-2.0	-136.07	304.50	5.83	-130.24
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017329478	1	36	-1.0	-65.35	299.92	6.06	-59.29
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017329479	0	37	-1.0	-55.71	340.26	5.99	-49.72
CCOC(=O)C1=C(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C(C)N1	REAL300017329480	0	47	-1.0	-58.09	366.24	4.93	-53.16
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017329481	0	34	-1.0	-56.87	299.72	4.95	-51.92
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017329481	1	33	-2.0	-126.89	302.49	4.89	-122.00
CC1=NC(C2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)S2)=CS1	REAL300017329482	0	40	-1.0	-55.21	353.53	5.16	-50.05
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017329483	0	54	-1.0	-53.45	408.78	8.17	-45.28
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017329484	0	44	-1.0	-58.99	381.74	3.73	-55.26
COC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329485	0	43	-1.0	-41.25	343.98	5.55	-35.70
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017329486	0	36	-1.0	-44.39	308.42	6.14	-38.25
COC1=CC(F)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1OC	REAL300017329487	0	42	-1.0	-55.59	337.75	3.00	-52.59
COC1=CC(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1OC	REAL300017329488	0	45	-1.0	-42.65	347.97	4.10	-38.55
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017329489	0	35	-2.0	-124.72	332.29	6.72	-118.00
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017329489	1	36	-1.0	-53.55	319.97	6.91	-46.64
CC1=CC2=CC=CN=C2C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329490	0	42	-1.0	-63.30	324.01	6.38	-56.92
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017329491	0	37	-1.0	-58.37	314.40	5.55	-52.82
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL300017329492	0	39	-1.0	-56.04	316.60	0.59	-55.45
CC1=CC(Cl)=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329493	0	37	-1.0	-37.94	306.03	5.41	-32.53
CCOC(=O)C1CCCN1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329494	0	45	-1.0	-65.41	341.00	5.76	-59.65
CNC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CN1C	REAL300017329495	0	42	-1.0	-55.48	348.70	1.75	-53.73
COC1=CC(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C(C)=C1	REAL300017329496	0	44	-1.0	-51.88	340.98	4.96	-46.92
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017329497	0	42	-1.0	-58.13	356.94	3.89	-54.24
COC(=O)C1=CC=C(CS(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329498	0	43	-1.0	-59.88	361.61	5.65	-54.23
COC(=O)C1CCN(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)CC1	REAL300017329499	0	45	-1.0	-44.61	334.30	4.26	-40.35
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017329500	0	45	-1.0	-56.22	349.71	4.68	-51.54
COC(=O)C1=CC=CC(CS(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329501	0	43	-1.0	-64.67	351.59	6.10	-58.57
CCOC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)O1	REAL300017329502	0	40	-1.0	-54.65	336.17	4.43	-50.22
CCOC(=O)C1=CC=C(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(C)C)O1	REAL300017329502	1	39	-2.0	-116.73	341.09	4.64	-112.09
COC(=O)CCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329503	0	47	-1.0	-57.73	380.07	5.72	-52.01
COC1=CC(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C	REAL300017329504	0	44	-1.0	-41.39	338.74	5.12	-36.27
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017329505	0	38	-1.0	-64.57	312.75	4.94	-59.63
CCOC(=O)CCCS(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329506	0	42	-1.0	-63.57	337.22	4.90	-58.67
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017329507	0	37	-1.0	-57.29	319.33	6.25	-51.04
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017329507	1	36	-2.0	-122.73	316.31	6.10	-116.63
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017329508	0	36	-1.0	-44.39	313.05	6.24	-38.15
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017329508	1	35	-2.0	-117.29	322.57	6.00	-111.29
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329509	0	39	-1.0	-60.44	305.60	6.45	-53.99
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017329510	0	36	-1.0	-47.91	328.09	5.54	-42.37
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Br)C=CS1	REAL300017329511	0	31	-1.0	-38.98	277.20	3.50	-35.48
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Br)C=CS1	REAL300017329511	1	30	-2.0	-122.65	291.99	4.50	-118.15
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017329512	0	38	-1.0	-52.40	320.99	4.41	-47.99
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C2=CC=CN=C2C=C1	REAL300017329513	0	42	-1.0	-54.46	319.15	5.59	-48.87
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017329514	0	36	-1.0	-57.23	309.68	4.06	-53.17
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017329515	0	42	-1.0	-58.70	328.35	3.66	-55.04
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017329516	0	33	-1.0	-50.46	294.38	3.50	-46.96
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017329516	1	32	-2.0	-111.84	306.35	3.22	-108.62
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017329517	0	36	-1.0	-51.22	307.34	4.46	-46.76
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017329518	0	36	-1.0	-48.01	317.06	5.73	-42.28
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329519	0	43	-1.0	-63.12	355.28	3.27	-59.85
CCN1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C([N+](=O)[O-])=N1	REAL300017329520	0	39	-1.0	-53.33	325.41	4.65	-48.68
CCN1C=C(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(C)C)C([N+](=O)[O-])=N1	REAL300017329520	1	38	-2.0	-121.96	334.38	4.88	-117.08
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017329521	0	36	-1.0	-49.26	304.86	5.91	-43.35
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017329521	1	35	-2.0	-125.60	315.86	5.24	-120.36
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017329522	0	36	-1.0	-49.97	319.11	4.88	-45.09
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017329523	0	41	-1.0	-56.17	345.13	5.24	-50.93
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017329524	0	36	-1.0	-42.40	312.93	6.28	-36.12
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017329524	1	35	-2.0	-119.92	324.67	6.02	-113.90
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017329525	0	48	-1.0	-55.01	385.46	7.83	-47.18
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F	REAL300017329526	0	42	-1.0	-61.73	347.69	0.97	-60.76
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F	REAL300017329526	1	41	-2.0	-99.11	341.83	1.22	-97.89
CCC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329527	0	42	-1.0	-61.12	335.35	5.84	-55.28
CCOC(=O)N1CCN(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)CC1	REAL300017329528	0	47	-1.0	-39.90	348.97	3.18	-36.72
COC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C2=CC=C(Cl)N=C2C=C1	REAL300017329529	0	43	-1.0	-56.54	352.72	5.52	-51.02
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017329530	0	44	-1.0	-57.26	360.44	6.00	-51.26
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2NC=CC=C12	REAL300017329531	0	37	-1.0	-71.24	301.93	3.56	-67.68
CC(C)CCN(CCC(C)C)S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329532	0	56	-1.0	-38.75	407.57	7.42	-31.33
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1	REAL300017329533	0	42	-1.0	-60.81	346.60	1.24	-59.57
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(F)=C1	REAL300017329534	0	37	-1.0	-59.00	304.72	5.48	-53.52
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1	REAL300017329535	0	40	-1.0	-63.63	339.28	2.09	-61.54
CCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C2=CC=CC=C12	REAL300017329536	0	47	-1.0	-45.60	366.33	6.76	-38.84
CCOC1=CC=C(C)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329537	0	44	-1.0	-44.05	347.33	6.06	-37.99
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017329538	0	39	-1.0	-67.08	332.84	4.32	-62.76
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017329539	0	41	-1.0	-53.77	334.97	5.51	-48.26
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017329540	0	36	-1.0	-49.82	318.54	5.63	-44.19
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1C#N	REAL300017329541	0	35	-1.0	-46.63	298.73	4.63	-42.00
CCOCCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329542	0	48	-1.0	-55.23	391.32	4.62	-50.61
CCCCCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329543	0	50	-1.0	-52.67	400.34	6.74	-45.93
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017329544	0	36	-1.0	-61.33	317.19	6.34	-54.99
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017329544	1	35	-2.0	-135.85	315.64	6.23	-129.62
COC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C1F	REAL300017329545	0	40	-1.0	-54.23	333.56	5.24	-48.99
COC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C(Cl)C=C1Cl	REAL300017329546	0	40	-1.0	-38.55	355.15	6.00	-32.55
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329547	0	44	-1.0	-61.96	348.53	4.46	-57.50
COC(=O)CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)S1	REAL300017329548	0	40	-1.0	-60.04	353.73	4.79	-55.25
COC(=O)C1=CSC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329549	0	37	-1.0	-54.55	322.08	4.29	-50.26
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329550	0	46	-1.0	-41.83	361.19	6.24	-35.59
COC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C1Cl	REAL300017329551	0	40	-1.0	-53.43	341.54	5.60	-47.83
COC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C1C	REAL300017329552	0	43	-1.0	-53.00	355.31	5.33	-47.67
COC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329553	0	40	-1.0	-59.79	326.36	5.07	-54.72
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017329554	0	44	-1.0	-41.62	329.76	6.88	-34.74
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017329555	0	40	-1.0	-59.76	322.81	6.42	-53.34
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC(Br)=C1	REAL300017329556	0	33	-1.0	-49.16	300.83	2.93	-46.23
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017329557	0	38	-1.0	-51.41	340.88	5.62	-45.79
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2COCC2=C1	REAL300017329558	0	39	-1.0	-53.91	310.25	3.80	-50.11
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017329559	0	39	-1.0	-51.11	325.09	-0.09	-51.20
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2N=C(C(C)(C)C)SC2=C1	REAL300017329560	0	48	-1.0	-53.75	387.39	6.52	-47.23
COC(=O)CC1(CS(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)CC1	REAL300017329561	0	43	-1.0	-56.15	337.28	5.30	-50.85
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329562	0	39	-1.0	-45.68	330.90	4.15	-41.53
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C(F)C=C1F	REAL300017329563	0	37	-1.0	-52.63	305.75	4.49	-48.14
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329564	0	41	-1.0	-56.85	333.37	4.98	-51.87
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)C=NN2C(C)C	REAL300017329565	0	46	-1.0	-55.27	365.10	6.11	-49.16
CCCCCCN1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C(=O)NC1=O	REAL300017329566	0	52	-1.0	-60.74	411.91	4.56	-56.18
CCCCCCN1C=C(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(C)C)C(=O)NC1=O	REAL300017329566	1	51	-2.0	-118.04	416.88	4.76	-113.28
CC1=CN(C2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C2F)N=C1	REAL300017329567	0	44	-1.0	-52.99	355.86	6.43	-46.56
COC(=O)C1=CC(OC)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)S1	REAL300017329568	0	41	-1.0	-59.51	350.46	3.43	-56.08
CCS(=O)(=O)NCCS(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329569	0	41	-1.0	-61.01	336.87	-0.51	-61.52
CC1=CC(F)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1F	REAL300017329570	0	37	-1.0	-54.18	305.78	4.50	-49.68
CC1=CC(Cl)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1[N+](=O)[O-]	REAL300017329571	0	39	-1.0	-54.43	343.97	6.01	-48.42
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)O1	REAL300017329572	0	31	-1.0	-53.68	279.15	3.45	-50.23
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(Br)O1	REAL300017329572	1	30	-2.0	-120.52	283.12	2.99	-117.53
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)OC2=CC=C(F)C=C12	REAL300017329573	0	40	-1.0	-54.44	329.22	6.20	-48.24
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017329574	0	31	-1.0	-49.90	291.91	4.65	-45.25
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017329574	1	30	-2.0	-112.57	311.15	4.18	-108.39
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017329575	0	37	-1.0	-53.60	319.57	6.10	-47.50
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017329576	0	37	-1.0	-53.47	329.88	6.54	-46.93
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C2=CC(Cl)=CC=C2S1	REAL300017329577	0	40	-1.0	-52.17	346.35	6.89	-45.28
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CSC2=CC=C(Cl)C=C21	REAL300017329578	0	37	-1.0	-41.31	328.15	6.08	-35.23
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017329579	0	40	-1.0	-58.11	319.81	7.29	-50.82
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017329580	0	40	-1.0	-43.74	332.53	7.17	-36.57
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)C(C(=O)NCC(F)(F)F)=C1	REAL300017329581	0	45	-1.0	-54.77	389.51	3.04	-51.73
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CN1C	REAL300017329582	0	44	-1.0	-59.60	367.58	5.18	-54.42
CCOC(=O)C1CC2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C2O1	REAL300017329583	0	48	-1.0	-56.31	397.98	6.39	-49.92
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1	REAL300017329584	0	40	-1.0	-57.53	339.29	2.10	-55.43
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O	REAL300017329585	0	43	-1.0	-63.68	374.15	4.06	-59.62
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2=NC=NN2C)C=C1	REAL300017329586	0	47	-1.0	-58.88	380.73	6.09	-52.79
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)SC2=CC=CC(F)=C12	REAL300017329587	0	40	-1.0	-55.79	330.01	6.83	-48.96
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017329588	0	45	-1.0	-61.06	374.55	1.76	-59.30
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=C(C#N)C=C1F	REAL300017329589	0	34	-2.0	-121.35	314.47	4.63	-116.72
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=C(C#N)C=C1F	REAL300017329589	1	35	-1.0	-55.42	302.83	5.18	-50.24
CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1N(C)C	REAL300017329590	0	45	-1.0	-53.68	359.37	4.81	-48.87
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)N1C	REAL300017329591	0	34	-1.0	-47.45	300.34	3.25	-44.20
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329592	0	39	-1.0	-35.93	329.89	6.12	-29.81
CSC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1Cl	REAL300017329593	0	38	-1.0	-54.45	327.86	6.07	-48.38
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)C(Cl)=N1	REAL300017329594	0	34	-1.0	-57.68	298.44	3.99	-53.69
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N	REAL300017329595	0	37	-1.0	-51.98	317.45	5.01	-46.97
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017329596	0	46	-1.0	-55.73	384.12	6.76	-48.97
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(N(C)C)=CC=C1Br	REAL300017329597	0	42	-1.0	-42.18	342.56	5.49	-36.69
CC1=NN2C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=NC2=C1Cl	REAL300017329598	0	39	-1.0	-49.25	341.07	3.79	-45.46
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329599	0	40	-1.0	-42.51	335.08	6.13	-36.38
CCC1=NN(C)C(CC)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329600	0	46	-1.0	-44.46	345.48	4.28	-40.18
CCC1=NOC2=NC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C12	REAL300017329601	0	41	-1.0	-49.77	333.86	2.23	-47.54
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC([N+](=O)[O-])=C1F	REAL300017329602	0	39	-1.0	-54.38	327.29	5.87	-48.51
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329603	0	40	-1.0	-42.58	324.74	5.69	-36.89
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017329604	0	37	-1.0	-72.12	310.80	4.27	-67.85
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017329605	0	37	-1.0	-54.29	331.33	6.51	-47.78
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O	REAL300017329606	0	42	-1.0	-50.86	364.38	2.59	-48.27
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017329607	0	33	-1.0	-36.54	299.59	3.57	-32.97
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017329607	1	32	-2.0	-109.59	302.41	3.09	-106.50
COC(=O)C1CCCCC1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329608	0	46	-1.0	-45.36	340.07	5.55	-39.81
COC(=O)C1(C2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C2)CC1	REAL300017329609	0	47	-1.0	-56.91	372.77	7.16	-49.75
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN2CCCCC2=N1	REAL300017329610	0	41	-1.0	-61.20	316.13	5.80	-55.40
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(Cl)C=C1C#N	REAL300017329611	0	38	-1.0	-56.67	333.02	6.18	-50.49
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017329612	0	40	-1.0	-50.51	353.10	2.19	-48.32
COC1=CC(Br)=C(F)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329613	0	38	-1.0	-53.24	320.24	5.12	-48.12
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017329614	0	43	-1.0	-65.93	350.19	7.82	-58.11
CCC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C(C(=O)OC)O1	REAL300017329615	0	43	-1.0	-41.68	348.59	4.44	-37.24
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017329616	0	51	-1.0	-57.99	388.46	6.34	-51.65
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C(C)=C1F	REAL300017329617	0	41	-1.0	-52.35	334.52	4.34	-48.01
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017329618	0	54	-1.0	-55.77	400.38	5.81	-49.96
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017329619	0	48	-1.0	-56.34	363.31	4.75	-51.59
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017329620	0	45	-1.0	-60.62	370.57	5.37	-55.25
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329621	0	42	-1.0	-41.79	346.55	6.28	-35.51
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1(C#N)CCCCC1	REAL300017329622	0	44	-1.0	-68.05	329.34	5.45	-62.60
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1(C)CCCCC1	REAL300017329623	0	46	-1.0	-57.07	322.88	6.17	-50.90
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017329624	0	43	-1.0	-55.43	333.52	5.85	-49.58
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017329625	0	37	-1.0	-54.58	322.50	3.01	-51.57
COC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C1F	REAL300017329626	0	38	-1.0	-52.02	309.94	3.92	-48.10
COCCOC1=CC=C(F)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329627	0	45	-1.0	-45.17	365.09	4.73	-40.44
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329628	0	48	-1.0	-41.51	391.66	6.02	-35.49
CC(C)C1=CC=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329629	0	43	-1.0	-38.88	322.46	6.15	-32.73
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017329630	0	48	-1.0	-40.93	389.90	8.20	-32.73
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C2O1	REAL300017329631	0	49	-1.0	-53.66	397.91	7.24	-46.42
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329632	0	46	-1.0	-41.16	365.84	6.48	-34.68
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017329633	0	34	-1.0	-52.06	299.23	5.35	-46.71
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017329633	1	33	-2.0	-111.16	316.75	5.04	-106.12
CC1=C(Cl)SC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329634	0	34	-1.0	-52.37	303.06	4.84	-47.53
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C(F)=C1	REAL300017329635	0	38	-1.0	-56.37	308.60	3.08	-53.29
CC1=CC=C(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1[N+](=O)[O-]	REAL300017329636	0	42	-1.0	-60.28	327.55	7.35	-52.93
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017329637	0	40	-1.0	-57.10	335.21	6.35	-50.75
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C(C)=C1[N+](=O)[O-]	REAL300017329638	0	44	-1.0	-38.13	360.84	7.17	-30.96
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329639	0	42	-1.0	-56.75	351.68	2.38	-54.37
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(N(C)C)=C1	REAL300017329640	0	42	-1.0	-55.07	335.61	4.55	-50.52
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017329641	0	40	-1.0	-54.96	317.55	4.99	-49.97
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017329643	0	37	-1.0	-54.33	306.62	5.40	-48.93
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017329644	0	37	-1.0	-50.00	328.39	6.11	-43.89
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017329645	0	37	-1.0	-53.84	310.33	5.43	-48.41
CC1=CC(Br)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329646	0	37	-1.0	-52.44	316.85	5.79	-46.65
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329647	0	45	-1.0	-61.82	333.65	2.61	-59.21
CSC1=CC=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329648	0	38	-1.0	-58.52	299.98	5.17	-53.35
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C	REAL300017329649	0	45	-1.0	-49.69	351.03	4.79	-44.90
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017329650	0	46	-1.0	-48.39	363.67	3.93	-44.46
COC1=C(F)C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1[N+](=O)[O-]	REAL300017329651	0	40	-1.0	-48.27	337.68	5.38	-42.89
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1[N+](=O)[O-]	REAL300017329652	0	44	-1.0	-50.46	375.20	3.51	-46.95
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C(OC)=C1	REAL300017329653	0	44	-1.0	-56.69	348.16	5.12	-51.57
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329654	0	37	-1.0	-36.25	316.18	5.91	-30.34
CC1=CC(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1[N+](=O)[O-]	REAL300017329655	0	42	-1.0	-37.66	334.24	6.30	-31.36
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017329656	0	42	-1.0	-64.51	346.69	5.54	-58.97
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017329657	0	40	-1.0	-42.48	318.13	0.20	-42.28
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C	REAL300017329658	0	44	-1.0	-55.65	354.39	5.43	-50.22
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017329659	0	39	-1.0	-56.29	320.52	4.75	-51.54
COC1=CC(F)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C(F)=C1	REAL300017329660	0	38	-1.0	-57.55	311.56	4.09	-53.46
COC1=CC(F)=C(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(C)C)C(F)=C1	REAL300017329660	1	37	-2.0	-125.83	318.67	3.61	-122.22
CCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C(C)=C1	REAL300017329661	0	44	-1.0	-42.12	340.62	5.11	-37.01
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329662	0	42	-1.0	-60.66	350.77	0.68	-59.98
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CCS(C)(=O)=O	REAL300017329663	0	36	-1.0	-62.27	300.50	-0.01	-62.28
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329664	0	43	-1.0	-61.14	351.82	6.08	-55.06
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017329665	0	38	-1.0	-44.03	312.87	4.92	-39.11
CSC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329666	0	38	-1.0	-52.92	324.70	5.18	-47.74
CCCOC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329667	0	46	-1.0	-52.33	371.40	7.02	-45.31
CCC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329668	0	44	-1.0	-59.86	347.88	4.30	-55.56
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017329669	0	40	-1.0	-59.00	335.01	6.42	-52.58
CCN(CC1=CC=CC=C1)S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329670	0	45	-1.0	-35.49	345.92	6.26	-29.23
CCN1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)N=C1C	REAL300017329671	0	40	-1.0	-60.52	313.39	5.73	-54.79
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017329672	0	33	-1.0	-51.77	289.94	3.32	-48.45
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017329673	0	40	-1.0	-45.64	322.33	3.89	-41.75
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017329674	0	39	-1.0	-44.35	310.54	4.74	-39.61
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017329675	0	46	-1.0	-56.81	364.84	6.57	-50.24
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1F	REAL300017329676	0	34	-1.0	-59.39	277.87	4.47	-54.92
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017329676	1	33	-2.0	-121.63	292.48	4.15	-117.48
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017329677	0	34	-1.0	-55.15	289.88	5.11	-50.04
CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C(F)(F)F	REAL300017329678	0	40	-1.0	-52.48	328.57	6.02	-46.46
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017329679	0	40	-1.0	-44.97	349.33	5.64	-39.33
CC1=NN(C)C2=NC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C12	REAL300017329680	0	42	-1.0	-52.17	340.53	4.21	-47.96
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017329681	0	37	-1.0	-55.66	324.59	6.08	-49.58
CC1=NOC2=NC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C12	REAL300017329682	0	38	-1.0	-53.30	313.18	1.56	-51.74
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017329683	0	43	-1.0	-57.26	355.76	7.39	-49.87
COCC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329684	0	41	-1.0	-56.80	329.50	4.25	-52.55
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017329685	0	36	-1.0	-54.50	327.63	5.58	-48.92
COC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C(C(=O)OC)S1	REAL300017329686	0	43	-1.0	-42.98	369.64	5.48	-37.50
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329687	0	40	-1.0	-41.75	324.09	5.72	-36.03
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1Cl	REAL300017329688	0	37	-1.0	-57.18	311.33	5.88	-51.30
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017329689	0	46	-1.0	-69.52	369.21	3.08	-66.44
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017329690	0	41	-1.0	-56.29	343.90	5.21	-51.08
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017329691	0	34	-1.0	-38.38	313.95	5.18	-33.20
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C	REAL300017329692	0	42	-1.0	-50.87	344.16	1.91	-48.96
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329693	0	39	-2.0	-105.05	333.23	5.62	-99.43
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017329694	0	36	-2.0	-99.82	329.21	5.21	-94.61
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017329695	0	43	-2.0	-96.82	359.30	3.73	-93.09
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329696	0	44	-2.0	-108.11	354.21	6.35	-101.76
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329697	0	43	-2.0	-111.01	344.62	5.13	-105.88
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1CC(=O)[O-]	REAL300017329698	0	43	-2.0	-103.97	351.47	5.28	-98.69
CC1=CC(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C(=O)[O-]	REAL300017329699	0	42	-2.0	-116.02	347.13	6.18	-109.84
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329700	0	40	-2.0	-105.04	326.35	3.68	-101.36
COC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC(C(=O)[O-])=C1OC	REAL300017329701	0	44	-2.0	-104.06	361.09	4.88	-99.18
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017329702	0	47	-2.0	-97.16	379.02	6.16	-91.00
CCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C(=O)[O-]	REAL300017329703	0	43	-2.0	-121.62	350.19	6.13	-115.49
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017329704	0	33	-2.0	-111.04	294.24	4.17	-106.87
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C(C(=O)[O-])O1	REAL300017329705	0	36	-2.0	-108.08	305.48	3.91	-104.17
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017329706	0	42	-2.0	-108.81	342.91	4.90	-103.91
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017329707	0	46	-2.0	-102.42	382.42	6.37	-96.05
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017329708	0	40	-2.0	-99.61	349.78	5.93	-93.68
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C1OCC(=O)[O-]	REAL300017329709	0	43	-2.0	-98.06	364.08	5.71	-92.35
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C1OCCCC(=O)[O-]	REAL300017329710	0	49	-2.0	-100.89	396.26	7.04	-93.85
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017329711	0	36	-2.0	-95.19	340.63	5.55	-89.64
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017329712	0	36	-2.0	-97.31	317.44	5.85	-91.46
CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C(C)=C1C(=O)[O-]	REAL300017329713	0	42	-2.0	-122.67	335.15	6.36	-116.31
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329714	0	39	-2.0	-107.09	317.65	5.48	-101.61
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017329715	0	36	-2.0	-107.46	322.70	5.77	-101.69
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017329716	0	36	-2.0	-102.37	319.36	4.77	-97.60
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017329717	0	36	-2.0	-94.26	325.47	5.26	-89.00
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017329718	0	36	-2.0	-97.25	317.43	4.75	-92.50
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329719	0	39	-2.0	-106.47	342.01	6.03	-100.44
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017329720	0	36	-2.0	-97.77	323.46	5.60	-92.17
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017329721	0	36	-2.0	-95.26	319.75	5.62	-89.64
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1F	REAL300017329722	0	39	-2.0	-104.88	320.31	5.60	-99.28
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C1F	REAL300017329723	0	43	-1.0	-54.20	355.41	6.16	-48.04
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017329724	0	42	-1.0	-48.31	336.08	4.81	-43.50
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017329725	0	34	-1.0	-38.39	299.03	4.62	-33.77
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329726	0	53	-1.0	-50.84	406.45	7.75	-43.09
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017329727	0	37	-1.0	-56.71	323.41	6.35	-50.36
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017329728	0	35	-1.0	-38.26	308.63	5.33	-32.93
CC(=O)NC1=CC(F)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1Cl	REAL300017329729	0	41	-1.0	-60.66	341.61	3.87	-56.79
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL300017329730	0	42	-1.0	-54.57	331.11	5.15	-49.42
COC1=CC(Cl)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1Cl	REAL300017329731	0	38	-1.0	-52.52	342.54	4.54	-47.98
CCC1=CC=CC(CC)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329732	0	46	-1.0	-39.76	327.14	7.43	-32.33
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329733	0	46	-1.0	-52.14	360.90	3.10	-49.04
COC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CS1	REAL300017329734	0	37	-1.0	-58.90	321.67	4.28	-54.62
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329735	0	43	-1.0	-40.98	356.74	6.67	-34.31
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017329736	0	45	-1.0	-53.47	389.88	7.52	-45.95
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017329737	0	40	-1.0	-47.78	341.55	5.81	-41.97
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017329738	0	40	-1.0	-44.88	359.67	6.09	-38.79
COC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1C	REAL300017329739	0	43	-1.0	-55.14	345.73	5.77	-49.37
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017329740	0	36	-1.0	-51.42	322.44	5.89	-45.53
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329741	0	38	-1.0	-37.38	326.71	5.04	-32.34
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329742	0	46	-1.0	-55.27	351.13	4.84	-50.43
CCOC(=O)N1CCC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)CC1	REAL300017329743	0	48	-1.0	-38.65	366.98	4.12	-34.53
CC1=NC(C2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C2)=CO1	REAL300017329744	0	43	-1.0	-57.11	350.66	3.57	-53.54
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017329745	0	33	-1.0	-47.77	301.28	3.58	-44.19
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017329746	0	37	-1.0	-55.68	315.23	4.63	-51.05
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017329746	1	36	-2.0	-124.54	310.45	4.42	-120.12
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017329747	0	37	-1.0	-55.30	300.43	3.24	-52.06
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2CCCN12	REAL300017329748	0	38	-1.0	-51.97	306.70	3.26	-48.71
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017329749	0	42	-1.0	-54.32	338.18	4.79	-49.53
COC1=CC=C(Cl)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329750	0	38	-1.0	-56.41	307.04	4.13	-52.28
COC(=O)C1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C2=CC=CC=C2S1	REAL300017329751	0	43	-1.0	-60.24	351.50	7.45	-52.79
COC(=O)CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329752	0	43	-1.0	-61.19	351.33	6.03	-55.16
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017329753	0	41	-1.0	-56.79	320.10	6.79	-50.00
CC1=CC=C(N2C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=N2)C=C1	REAL300017329754	0	44	-1.0	-53.52	356.38	6.18	-47.34
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017329755	0	52	-1.0	-56.19	406.56	6.16	-50.03
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017329756	0	52	-1.0	-49.91	416.33	6.06	-43.85
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017329757	0	49	-1.0	-56.31	392.51	5.75	-50.56
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)S1	REAL300017329758	0	36	-1.0	-51.12	323.62	4.56	-46.56
CC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C21	REAL300017329759	0	45	-1.0	-74.23	353.42	5.60	-68.63
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017329760	0	34	-1.0	-40.70	306.28	5.39	-35.31
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017329761	0	34	-1.0	-51.60	310.35	5.62	-45.98
COC1=CC(C)=CC(C)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329762	0	44	-1.0	-57.08	332.00	6.07	-51.01
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C1C#N	REAL300017329763	0	38	-1.0	-52.44	314.11	5.40	-47.04
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1F	REAL300017329764	0	40	-1.0	-54.29	343.79	4.84	-49.45
COC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329765	0	38	-1.0	-56.91	311.13	5.02	-51.89
COC1=CC=C(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329766	0	41	-1.0	-58.15	328.90	4.32	-53.83
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017329767	0	35	-1.0	-51.33	324.97	5.05	-46.28
COC1=CC(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1Cl	REAL300017329768	0	41	-1.0	-39.22	334.74	4.94	-34.28
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)S1	REAL300017329769	0	40	-1.0	-52.84	350.48	5.15	-47.69
CC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1F	REAL300017329770	0	41	-1.0	-57.34	336.35	3.53	-53.81
COC1=CC(Cl)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1OC	REAL300017329771	0	42	-1.0	-54.45	336.11	4.02	-50.43
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017329772	0	38	-1.0	-54.13	317.75	4.22	-49.91
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017329773	0	37	-1.0	-48.97	318.54	5.62	-43.35
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C	REAL300017329774	0	45	-1.0	-58.17	365.38	1.62	-56.55
CCOC(=O)C1=CC2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C2S1	REAL300017329775	0	46	-1.0	-53.72	388.76	7.55	-46.17
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(CC#N)=C1	REAL300017329776	0	38	-1.0	-63.03	316.48	5.73	-57.30
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C(Br)=C1	REAL300017329777	0	38	-1.0	-53.05	329.34	4.16	-48.89
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017329778	0	39	-1.0	-59.66	329.86	0.15	-59.51
CC1=CC2=C(C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)OCO2	REAL300017329779	0	40	-1.0	-55.07	325.64	3.59	-51.48
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329780	0	40	-1.0	-53.91	315.91	5.63	-48.28
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017329781	0	34	-1.0	-38.41	304.60	5.46	-32.95
CC1=CC(F)=CC(C)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329782	0	40	-1.0	-49.83	305.80	5.92	-43.91
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017329783	0	34	-1.0	-52.55	316.11	5.43	-47.12
COC1=CC2=C(C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)OCC(=O)N2	REAL300017329784	0	44	-1.0	-58.32	344.53	1.03	-57.29
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)S1	REAL300017329785	0	32	-1.0	-52.79	286.34	4.17	-48.62
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017329786	0	35	-1.0	-60.55	290.39	2.86	-57.69
COC1=CN=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329787	0	37	-1.0	-53.49	299.00	1.93	-51.56
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017329788	0	34	-1.0	-57.80	292.18	5.02	-52.78
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1OC	REAL300017329789	0	44	-1.0	-54.75	354.74	5.31	-49.44
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017329790	0	38	-1.0	-57.65	323.52	1.85	-55.80
CCOC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329791	0	41	-1.0	-55.73	325.73	4.81	-50.92
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL300017329792	0	45	-1.0	-42.76	346.71	5.46	-37.30
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017329793	0	38	-1.0	-50.10	330.82	5.68	-44.42
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017329794	0	36	-2.0	-98.70	318.30	5.76	-92.94
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329795	0	40	-2.0	-109.62	322.22	4.35	-105.27
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017329796	0	37	-2.0	-115.41	309.55	3.17	-112.24
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017329797	0	40	-2.0	-101.89	334.31	6.44	-95.45
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017329798	0	36	-2.0	-106.66	327.76	5.48	-101.18
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017329799	0	42	-2.0	-98.48	356.51	6.31	-92.17
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017329800	0	36	-2.0	-102.46	307.51	4.35	-98.11
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017329801	0	39	-2.0	-102.75	322.91	5.91	-96.84
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C(=O)[O-]	REAL300017329802	0	40	-2.0	-109.53	329.95	5.20	-104.33
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017329803	0	40	-2.0	-97.86	344.04	5.00	-92.86
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017329804	0	40	-2.0	-101.26	339.97	5.46	-95.80
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017329805	0	36	-2.0	-96.39	307.50	4.36	-92.03
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017329806	0	36	-2.0	-96.60	315.15	5.52	-91.08
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329807	0	39	-2.0	-116.70	319.59	5.60	-111.10
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017329808	0	44	-2.0	-99.28	364.46	6.54	-92.74
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017329809	0	36	-2.0	-97.85	305.24	5.00	-92.85
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017329809	1	35	-3.0	-193.03	325.65	4.75	-188.28
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC(C(=O)[O-])=C1C	REAL300017329810	0	42	-2.0	-106.50	349.79	5.89	-100.61
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017329811	0	38	-2.0	-100.82	330.80	5.74	-95.08
COC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C(Cl)C=C1C(=O)[O-]	REAL300017329812	0	40	-2.0	-109.84	344.01	5.42	-104.42
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017329813	0	36	-2.0	-95.82	317.33	5.65	-90.17
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC(C(=O)[O-])=C1F	REAL300017329814	0	39	-2.0	-115.76	327.54	5.78	-109.98
CC1=CC(F)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C(=O)[O-]	REAL300017329815	0	39	-2.0	-104.05	327.29	4.98	-99.07
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1Cl	REAL300017329816	0	39	-2.0	-103.36	324.52	5.94	-97.42
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC(C(=O)[O-])=C1Cl	REAL300017329817	0	39	-2.0	-108.78	344.17	5.66	-103.12
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329818	0	39	-2.0	-111.05	329.35	5.99	-105.06
COC1=CC(Cl)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C(=O)[O-]	REAL300017329819	0	40	-2.0	-107.38	332.87	5.42	-101.96
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017329820	0	40	-2.0	-96.14	333.50	4.68	-91.46
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017329821	0	38	-2.0	-92.52	328.08	6.09	-86.43
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017329822	0	33	-2.0	-99.07	305.00	3.87	-95.20
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017329823	0	39	-2.0	-106.56	325.07	5.87	-100.69
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017329824	0	38	-2.0	-117.75	329.43	6.21	-111.54
CC1=CC(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C(C)=C1CC(=O)[O-]	REAL300017329825	0	48	-2.0	-108.68	361.92	7.61	-101.07
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017329826	0	38	-2.0	-124.26	323.54	6.89	-117.37
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1	REAL300017329827	0	45	-2.0	-130.50	354.69	6.49	-124.01
CC1=C(Cl)C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C(=O)[O-]	REAL300017329828	0	39	-2.0	-98.76	346.71	5.78	-92.98
CC1=C(F)C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C(=O)[O-]	REAL300017329829	0	39	-2.0	-98.84	325.94	5.89	-92.95
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017329830	0	42	-2.0	-117.88	353.97	6.84	-111.04
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017329831	0	35	-1.0	-56.98	318.36	4.83	-52.15
CC1=CC=C(C#N)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329832	0	38	-1.0	-36.88	308.59	5.40	-31.48
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C(=O)N(C)C	REAL300017329833	0	48	-1.0	-56.78	374.13	4.29	-52.49
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1	REAL300017329834	0	42	-1.0	-51.91	346.05	5.69	-46.22
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C1[N+](=O)[O-]	REAL300017329835	0	39	-1.0	-50.02	318.23	5.67	-44.35
CC1=CC=C(Br)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329836	0	37	-1.0	-54.75	320.80	5.56	-49.19
COC(=O)C1=COC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329837	0	37	-1.0	-55.76	314.62	3.45	-52.31
COC(=O)C1=COC(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329837	1	36	-2.0	-121.39	320.56	2.77	-118.62
COC1=CC=CC=C1N1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=N1	REAL300017329838	0	45	-1.0	-58.79	362.19	5.18	-53.61
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017329839	0	36	-1.0	-53.17	306.26	3.91	-49.26
CC(=O)N(C)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329840	0	44	-1.0	-61.97	351.87	4.37	-57.60
COC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)SC=C1	REAL300017329841	0	35	-1.0	-44.88	295.43	2.49	-42.39
CC(=O)NC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C1C	REAL300017329842	0	44	-1.0	-64.02	345.75	4.38	-59.64
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CCCC(F)(F)F	REAL300017329843	0	36	-1.0	-59.01	299.53	4.34	-54.67
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017329844	0	39	-1.0	-59.71	321.32	4.76	-54.95
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017329845	0	40	-1.0	-46.54	321.82	1.92	-44.62
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL300017329846	0	46	-1.0	-55.79	348.54	5.11	-50.68
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017329847	0	36	-1.0	-50.98	307.80	3.77	-47.21
CC1=CC=C(Cl)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329848	0	37	-1.0	-42.29	314.06	5.21	-37.08
COC1=CC=CC(OC)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329849	0	42	-1.0	-63.50	326.61	4.93	-58.57
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CN=C1Cl	REAL300017329850	0	36	-1.0	-49.21	315.14	3.38	-45.83
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017329851	0	40	-1.0	-55.36	323.74	3.62	-51.74
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017329852	0	33	-1.0	-54.81	295.29	4.35	-50.46
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL300017329853	0	43	-1.0	-55.67	347.11	6.26	-49.41
CC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1C#N	REAL300017329854	0	38	-1.0	-45.67	312.35	4.93	-40.74
COC1=CC(OC)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329855	0	42	-1.0	-57.19	333.24	3.17	-54.02
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017329856	0	35	-1.0	-37.08	308.71	5.36	-31.72
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)N=CN2C	REAL300017329857	0	40	-1.0	-59.65	320.53	5.92	-53.73
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C2=NC=CC=C2C=C1	REAL300017329858	0	42	-1.0	-66.25	327.41	6.19	-60.06
CCC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1CC	REAL300017329859	0	46	-1.0	-55.43	349.71	7.15	-48.28
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329860	0	42	-1.0	-47.37	339.80	6.34	-41.03
CC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1Cl	REAL300017329861	0	37	-1.0	-56.82	296.23	5.41	-51.41
COC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C(C)O1	REAL300017329862	0	40	-1.0	-41.30	331.83	3.77	-37.53
CC1=C(C)SC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329863	0	37	-1.0	-55.89	307.72	5.03	-50.86
CC1=CC=CC(F)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329864	0	37	-1.0	-55.83	299.74	4.94	-50.89
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CN=C1N	REAL300017329865	0	35	-1.0	-50.62	307.23	2.04	-48.58
CCC1=NC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)S1	REAL300017329866	0	36	-1.0	-52.91	304.04	3.14	-49.77
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017329867	0	40	-1.0	-39.69	323.31	6.12	-33.57
COC(=O)C1=NSC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329868	0	36	-1.0	-46.48	307.42	2.89	-43.59
COC(=O)C1=C(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(C)C)SC=N1	REAL300017329869	0	35	-2.0	-123.47	316.00	1.94	-121.53
COC(=O)C1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)SC=N1	REAL300017329869	1	36	-1.0	-58.02	309.20	2.79	-55.23
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC(C)=C1F	REAL300017329870	0	40	-1.0	-51.74	321.24	5.90	-45.84
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017329871	0	42	-1.0	-68.34	333.81	3.01	-65.33
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017329872	0	45	-1.0	-55.25	334.23	3.24	-52.01
COC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CN1C	REAL300017329873	0	41	-1.0	-56.78	335.61	4.60	-52.18
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017329874	0	33	-1.0	-50.02	284.59	3.20	-46.82
CC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1F	REAL300017329875	0	37	-1.0	-58.28	299.37	4.43	-53.85
CC(C)C(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329876	0	45	-1.0	-55.26	367.09	6.00	-49.26
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017329877	0	37	-1.0	-57.96	318.33	5.96	-52.00
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017329878	0	37	-1.0	-57.61	320.90	5.98	-51.63
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017329879	0	34	-1.0	-57.73	285.50	5.15	-52.58
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017329879	1	33	-2.0	-127.59	298.92	4.74	-122.85
CC1=CC(F)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329880	0	37	-1.0	-52.48	301.96	5.25	-47.23
COC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CN=C1Cl	REAL300017329881	0	37	-1.0	-48.64	313.25	2.48	-46.16
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL300017329882	0	38	-1.0	-59.46	322.45	5.83	-53.63
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=N1	REAL300017329883	0	39	-1.0	-51.12	324.94	3.31	-47.81
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017329884	0	33	-1.0	-54.49	289.97	3.78	-50.71
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017329884	1	32	-2.0	-121.13	296.65	3.65	-117.48
COCC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329885	0	41	-1.0	-54.95	339.57	3.89	-51.06
COC1=CC(C#N)=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329886	0	39	-1.0	-55.82	314.22	4.86	-50.96
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329887	0	40	-1.0	-52.91	344.10	5.75	-47.16
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017329888	0	37	-1.0	-38.22	324.28	2.05	-36.17
CCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=N1	REAL300017329889	0	40	-1.0	-52.40	323.53	2.07	-50.33
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300017329890	0	43	-1.0	-68.47	359.23	2.75	-65.72
CC(=O)NC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C1F	REAL300017329891	0	41	-1.0	-62.35	346.20	3.16	-59.19
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C21	REAL300017329892	0	48	-1.0	-72.55	365.04	6.24	-66.31
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017329893	0	37	-1.0	-44.16	302.10	3.04	-41.12
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329894	0	40	-1.0	-37.71	328.36	5.90	-31.81
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329895	0	44	-1.0	-67.24	355.09	2.02	-65.22
CC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C2CC1	REAL300017329896	0	51	-1.0	-61.60	386.41	6.46	-55.14
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C(F)(F)F	REAL300017329897	0	43	-1.0	-55.94	359.08	5.97	-49.97
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329898	0	43	-1.0	-40.93	348.13	6.88	-34.05
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017329899	0	37	-1.0	-42.22	311.37	5.57	-36.65
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017329900	0	37	-1.0	-37.58	312.94	6.06	-31.52
COCCNC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329901	0	48	-1.0	-61.37	385.77	2.77	-58.60
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329902	0	47	-1.0	-61.42	370.92	6.09	-55.33
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C1C	REAL300017329903	0	46	-1.0	-52.95	377.18	6.26	-46.69
CCOC(=O)CC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329904	0	46	-1.0	-61.45	373.04	6.93	-54.52
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1OC	REAL300017329905	0	45	-1.0	-45.18	365.98	4.17	-41.01
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C(F)C=C1C	REAL300017329906	0	46	-1.0	-55.59	363.73	6.53	-49.06
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017329907	0	40	-1.0	-55.63	336.13	6.71	-48.92
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329908	0	43	-1.0	-59.27	348.22	5.99	-53.28
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017329909	0	44	-1.0	-58.36	348.40	7.95	-50.41
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329910	0	48	-1.0	-55.24	403.62	1.94	-53.30
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1Br	REAL300017329911	0	37	-1.0	-56.91	314.58	6.00	-50.91
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CN1C	REAL300017329912	0	46	-1.0	-54.88	376.45	5.72	-49.16
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017329913	0	38	-1.0	-58.31	331.31	5.01	-53.30
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017329914	0	37	-1.0	-53.78	318.65	5.09	-48.69
CC1=NC(Cl)=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329915	0	36	-1.0	-40.90	301.47	3.41	-37.49
CC1=NC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C(Br)N1C	REAL300017329916	0	37	-1.0	-59.59	319.25	4.84	-54.75
CC1=NC(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(C)C)=C(Br)N1C	REAL300017329916	1	36	-2.0	-133.38	324.11	3.35	-130.03
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017329917	0	35	-1.0	-48.08	307.89	2.98	-45.10
COC(=O)C(C)(C)CS(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329918	0	42	-1.0	-53.57	323.19	4.54	-49.03
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329919	0	47	-1.0	-56.05	365.82	5.28	-50.77
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C(F)=C1	REAL300017329920	0	40	-1.0	-56.59	323.24	5.13	-51.46
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329921	0	45	-1.0	-60.05	360.99	3.91	-56.14
CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C(=O)OC(C)C	REAL300017329922	0	49	-1.0	-53.31	384.87	7.46	-45.85
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1	REAL300017329923	0	46	-1.0	-57.97	378.04	3.79	-54.18
COC(=O)C1(CS(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)CCCC1	REAL300017329924	0	46	-1.0	-57.98	344.12	6.06	-51.92
COCC1=CC(Cl)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329925	0	41	-1.0	-52.90	356.30	4.39	-48.51
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C1C(F)(F)F	REAL300017329926	0	40	-1.0	-51.04	328.57	6.02	-45.02
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017329927	0	45	-1.0	-53.81	380.21	7.94	-45.87
COC(=O)CC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329928	0	43	-1.0	-61.73	351.39	5.97	-55.76
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC12CCC(CC1)C2	REAL300017329929	0	44	-1.0	-58.85	322.83	5.95	-52.90
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1Br	REAL300017329930	0	40	-1.0	-57.92	335.67	6.64	-51.28
COC(=O)C1(CS(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)CCC1	REAL300017329931	0	43	-1.0	-59.83	331.80	5.38	-54.45
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017329932	0	34	-1.0	-52.05	306.65	4.81	-47.24
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329933	0	47	-1.0	-56.74	394.35	4.52	-52.22
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329934	0	50	-1.0	-56.71	404.29	5.88	-50.83
COC(=O)C1(CS(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)CCCCC1	REAL300017329935	0	49	-1.0	-63.07	369.72	5.78	-57.29
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329936	0	42	-1.0	-61.58	341.34	5.41	-56.17
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300017329937	0	35	-2.0	-138.49	307.10	3.11	-135.38
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300017329937	1	36	-1.0	-68.09	299.97	4.34	-63.75
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CNC2=CC=CC=C12	REAL300017329938	0	38	-1.0	-58.98	303.73	3.48	-55.50
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1	REAL300017329939	0	47	-1.0	-59.60	374.08	8.40	-51.20
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017329940	0	37	-1.0	-56.25	338.33	5.99	-50.26
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017329941	0	37	-1.0	-56.57	320.39	6.03	-50.54
COC1=CC=C(Br)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1F	REAL300017329942	0	38	-1.0	-61.60	321.66	4.82	-56.78
COC1=CC=C(Br)C(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(C)C)=C1F	REAL300017329942	1	37	-2.0	-125.88	333.99	4.19	-121.69
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329943	0	44	-1.0	-56.66	347.65	6.98	-49.68
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CCC(C)(C)C1CC1	REAL300017329944	0	46	-1.0	-56.59	347.32	5.72	-50.87
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017329945	0	38	-1.0	-56.08	322.14	6.41	-49.67
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CCCC(C)(F)F	REAL300017329946	0	39	-1.0	-61.61	314.01	4.86	-56.75
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CCCC1=CC=CC=C1	REAL300017329947	0	43	-1.0	-58.71	340.86	6.93	-51.78
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017329948	0	36	-2.0	-96.39	310.68	5.07	-91.32
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017329948	1	35	-3.0	-181.19	323.35	4.96	-176.23
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C(C(N)=O)O1	REAL300017329949	0	38	-1.0	-41.76	318.12	-0.42	-42.18
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1OC	REAL300017329950	0	47	-2.0	-105.12	372.03	5.71	-99.41
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329951	0	40	-2.0	-100.91	321.83	5.03	-95.88
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017329952	0	36	-2.0	-116.66	298.18	4.93	-111.73
CCCC1=CC=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329953	0	43	-1.0	-56.12	337.87	6.67	-49.45
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017329954	0	43	-1.0	-62.82	336.29	5.42	-57.40
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CSC=C1C(F)F	REAL300017329955	0	34	-1.0	-38.81	291.31	4.14	-34.67
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017329956	0	40	-1.0	-56.00	325.81	6.26	-49.74
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329957	0	50	-1.0	-54.79	397.95	6.87	-47.92
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017329958	0	39	-1.0	-57.77	320.83	4.70	-53.07
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=CC=C21	REAL300017329959	0	54	-1.0	-61.80	400.50	6.94	-54.86
COC(=O)C1=CN(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329960	0	41	-1.0	-62.15	338.36	4.85	-57.30
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1	REAL300017329961	0	48	-1.0	-55.70	369.95	4.65	-51.05
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017329962	0	49	-1.0	-67.30	383.27	7.24	-60.06
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C21	REAL300017329963	0	48	-1.0	-73.52	373.10	6.49	-67.03
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017329964	0	41	-1.0	-54.05	334.50	3.79	-50.26
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=NN1C1CCC1	REAL300017329965	0	41	-1.0	-50.42	329.77	4.10	-46.32
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017329966	0	44	-1.0	-50.71	339.56	5.10	-45.61
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017329967	0	38	-3.0	-177.24	329.06	5.68	-171.56
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C1	REAL300017329968	0	40	-2.0	-105.00	329.93	3.64	-101.36
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017329969	0	36	-3.0	-181.22	307.16	3.33	-177.89
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017329969	1	37	-2.0	-110.19	323.28	2.45	-107.74
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017329970	0	35	-2.0	-107.77	293.40	4.24	-103.53
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C(C(=O)[O-])=NN1	REAL300017329971	0	36	-2.0	-132.19	291.63	2.33	-129.86
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329972	0	39	-2.0	-114.15	329.11	5.62	-108.53
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017329973	0	33	-2.0	-97.01	292.40	3.88	-93.13
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017329974	0	40	-1.0	-54.33	340.65	5.46	-48.87
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017329975	0	40	-1.0	-55.87	335.20	1.38	-54.49
CC(C)[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Br)C=CO1	REAL300017329976	0	30	-2.0	-118.47	282.42	2.72	-115.75
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Br)C=CO1	REAL300017329976	1	31	-1.0	-55.60	280.56	3.45	-52.15
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2CCCCN12	REAL300017329977	0	41	-1.0	-56.63	317.27	4.72	-51.91
COC1=C(F)C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1F	REAL300017329978	0	38	-1.0	-49.63	320.31	4.08	-45.55
COC1=CC(F)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1F	REAL300017329979	0	38	-1.0	-54.81	307.27	3.80	-51.01
CCCCCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C(C)C	REAL300017329980	0	59	-1.0	-52.73	458.93	8.76	-43.97
COC1=CC(C(C)C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C1C	REAL300017329981	0	50	-1.0	-40.73	372.68	6.21	-34.52
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329982	0	44	-1.0	-40.77	348.60	6.17	-34.60
CC1=CSC(C)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329983	0	37	-1.0	-50.83	292.23	5.04	-45.79
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C2OC(C)CC2=CC=C1	REAL300017329984	0	42	-1.0	-45.46	333.30	5.09	-40.37
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(C(C)(C)C)S1	REAL300017329985	0	42	-1.0	-53.04	342.49	4.22	-48.82
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1	REAL300017329986	0	42	-1.0	-57.91	340.52	6.77	-51.14
COC1=C(F)C=CC(F)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329987	0	38	-1.0	-55.75	320.52	4.78	-50.97
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-][C@@H](CC(=O)[O-])C(C)C	REAL300017329987	1	37	-2.0	-127.91	321.84	4.72	-123.19
CC1=C(Br)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)=C(C)S1	REAL300017329988	0	37	-1.0	-53.65	315.81	5.79	-47.86
CC1=CC(Cl)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C(Br)=C1	REAL300017329989	0	37	-1.0	-54.43	318.49	6.61	-47.82
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C21	REAL300017329990	0	51	-1.0	-70.54	394.46	6.26	-64.28
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017329991	0	40	-1.0	-57.78	322.02	5.03	-52.75
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C)C=C21	REAL300017329992	0	48	-1.0	-66.04	372.36	6.22	-59.82
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CSC=C1Cl	REAL300017329993	0	31	-1.0	-54.74	268.52	3.68	-51.06
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=NN1C	REAL300017329994	0	34	-1.0	-48.82	294.99	2.90	-45.92
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017329995	0	36	-1.0	-49.62	308.40	3.66	-45.96
CC1=NN2C=CC=NC2=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C(C)C	REAL300017329996	0	39	-1.0	-63.35	313.31	3.54	-59.81
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1	REAL300017329997	0	43	-1.0	-40.66	314.78	4.45	-36.21
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017329998	0	38	-1.0	-44.42	330.19	4.73	-39.69
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=NON=C2C=C1	REAL300017329999	0	35	-1.0	-49.16	299.34	2.94	-46.22
CC(C)[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017330000	0	37	-1.0	-55.17	323.18	5.61	-49.56
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CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1OCCCOC	REAL300017331910	0	48	-1.0	-42.44	403.38	5.88	-36.56
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CCC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017331912	1	34	-2.0	-108.38	334.25	5.10	-103.28
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C#N)SC=C1	REAL300017331913	0	32	-1.0	-41.89	290.52	3.95	-37.94
CCC[C@H](CC(=O)[O-])NS(=O)(=O)CC1CCC(F)CC1	REAL300017331914	0	43	-1.0	-58.17	328.69	6.04	-52.13
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL300017331915	0	37	-1.0	-51.74	315.00	5.82	-45.92
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017331916	0	40	-1.0	-64.89	327.66	5.70	-59.19
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C2=NC(C)=CS2)C=C1	REAL300017331917	0	43	-1.0	-51.69	379.28	5.78	-45.91
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F	REAL300017331918	0	40	-1.0	-46.52	356.77	5.65	-40.87
CCC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F	REAL300017331918	1	39	-2.0	-118.26	362.86	5.35	-112.91
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1F	REAL300017331919	0	43	-1.0	-43.62	361.04	5.82	-37.80
CCC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(Br)=C1C	REAL300017331920	0	40	-1.0	-48.83	350.15	6.13	-42.70
CCC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017331921	0	37	-1.0	-49.93	336.13	5.55	-44.38
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017331922	0	34	-1.0	-50.01	317.55	5.84	-44.17
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC(C(N)=O)=C1	REAL300017331923	0	41	-1.0	-53.43	348.97	1.76	-51.67
CCCCCCCCOC1=CC=C(S(=O)(=O)N[C@H](CCC)CC(=O)[O-])C=C1	REAL300017331924	0	59	-1.0	-48.01	473.39	9.24	-38.77
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(C)(C)C(=O)OC)C=C1	REAL300017331925	0	49	-1.0	-51.46	402.90	6.66	-44.80
CCC[C@H](CC(=O)[O-])NS(=O)(=O)N1CCC(CC)CC1	REAL300017331926	0	45	-1.0	-40.11	331.89	4.67	-35.44
CCC[C@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017331927	0	40	-1.0	-55.65	331.28	6.40	-49.25
CCC[C@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1F	REAL300017331928	0	40	-1.0	-59.12	330.43	6.37	-52.75
CCC[C@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017331929	0	40	-1.0	-57.89	337.55	6.71	-51.18
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=C(F)C=C1OC	REAL300017331930	0	38	-1.0	-52.65	324.37	5.33	-47.32
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1OC)CCCNC2=O	REAL300017331931	0	49	-1.0	-46.16	384.90	3.68	-42.48
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(CCN(C(C)=O)C2)S1	REAL300017331932	0	45	-1.0	-59.72	369.96	5.31	-54.41
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C2=CC(C#N)=CC=C2S1	REAL300017331933	0	41	-1.0	-55.95	353.55	7.37	-48.58
CCC[C@H](CC(=O)[O-])NS(=O)(=O)N1CCC(OC)CC1	REAL300017331934	0	43	-1.0	-44.67	327.14	2.49	-42.18
CCC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017331935	0	37	-1.0	-49.44	339.36	5.68	-43.76
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(OC(C)CC)=C1	REAL300017331936	0	47	-1.0	-54.01	368.75	6.42	-47.59
CCC[C@H](CC(=O)[O-])NS(=O)(=O)CC(C)CC(F)(F)F	REAL300017331937	0	39	-1.0	-57.60	314.53	5.05	-52.55
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017331938	0	41	-1.0	-51.18	346.43	6.26	-44.92
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C2=NC(C)=CO2)=CC=C1C	REAL300017331939	0	46	-1.0	-49.85	374.66	4.36	-45.49
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C=C1OC	REAL300017331940	0	38	-1.0	-41.10	315.17	4.66	-36.44
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(C(=O)OC)O1	REAL300017331941	0	40	-1.0	-54.46	338.12	4.30	-50.16
CCC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(C)=C(C(=O)OC)O1	REAL300017331941	1	39	-2.0	-120.70	340.94	3.86	-116.84
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC2CC2)C(CC)=N1	REAL300017331942	0	47	-1.0	-59.10	392.91	6.30	-52.80
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CN(C(C)=O)CC2=C1	REAL300017331943	0	45	-1.0	-63.18	364.57	5.30	-57.88
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017331944	0	37	-1.0	-53.08	318.67	4.26	-48.82
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017331945	0	37	-1.0	-60.41	343.61	4.18	-56.23
CCCOC1=CC=C(S(=O)(=O)N[C@H](CCC)CC(=O)[O-])C=C1C(C)C	REAL300017331946	0	53	-1.0	-54.47	410.97	7.78	-46.69
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C([N+](=O)[O-])=C1C	REAL300017331947	0	42	-1.0	-41.64	345.33	6.81	-34.83
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C2CC2)C=NN1C	REAL300017331948	0	41	-1.0	-51.19	320.66	4.49	-46.70
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017331949	0	47	-1.0	-52.07	381.30	7.23	-44.84
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017331950	0	48	-1.0	-56.58	397.05	8.09	-48.49
CCC[C@H](CC(=O)[O-])NS(=O)(=O)CC(OC)C1=CC=C(F)C=C1	REAL300017331951	0	44	-1.0	-48.97	374.40	5.45	-43.52
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017331952	0	46	-1.0	-56.22	363.59	6.17	-50.05
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NC(=O)OC)C(Cl)=C1	REAL300017331953	0	42	-1.0	-50.49	374.75	3.19	-47.30
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C(C(=O)OC)C=CC=C12	REAL300017331954	0	46	-1.0	-49.50	379.28	7.28	-42.22
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NC(=O)OC)C(C)=C1	REAL300017331955	0	45	-1.0	-59.01	362.98	3.84	-55.17
CCC[C@H](CC(=O)[O-])NS(=O)(=O)CC1(C(F)F)CCCC1	REAL300017331956	0	43	-1.0	-49.45	340.73	5.62	-43.83
CCC[C@H](CC(=O)[O-])NS(=O)(=O)CC1(OCC)CCOCC1	REAL300017331957	0	48	-1.0	-59.01	356.52	3.50	-55.51
CCC[C@H](CC(=O)[O-])NS(=O)(=O)CC(OCC)C1CC1	REAL300017331958	0	44	-1.0	-51.22	355.86	4.60	-46.62
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F	REAL300017331959	0	40	-1.0	-46.19	346.44	5.21	-40.98
CCC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F	REAL300017331959	1	39	-2.0	-117.80	352.54	4.91	-112.89
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1Cl)N(C(C)=O)CC2	REAL300017331960	0	45	-1.0	-56.69	377.40	6.19	-50.50
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(F)(F)F)=NN1C	REAL300017331961	0	37	-1.0	-47.03	334.37	3.03	-44.00
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017331962	0	45	-1.0	-56.91	379.27	8.79	-48.12
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(Br)C=C1C	REAL300017331963	0	37	-1.0	-42.20	323.48	5.91	-36.29
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C)=C1Br	REAL300017331964	0	37	-1.0	-41.09	319.63	5.75	-35.34
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1C(=O)OC	REAL300017331965	0	40	-1.0	-46.46	343.29	5.45	-41.01
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017331966	0	42	-1.0	-53.00	337.89	2.37	-50.63
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC(OC)=C1	REAL300017331967	0	38	-1.0	-48.89	343.81	4.25	-44.64
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(OC)=C1	REAL300017331968	0	40	-1.0	-48.38	348.54	5.06	-43.32
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C	REAL300017331969	0	40	-1.0	-41.99	332.78	6.30	-35.69
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CCOC)N=C1	REAL300017331970	0	41	-1.0	-47.50	353.37	1.93	-45.57
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)N(CC2CC2)N=C1C	REAL300017331971	0	47	-1.0	-55.16	366.23	5.85	-49.31
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017331972	0	41	-1.0	-51.12	357.41	4.86	-46.26
CCC[C@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017331973	0	42	-1.0	-57.73	353.09	7.01	-50.72
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017331974	0	34	-1.0	-51.38	306.59	5.39	-45.99
CCC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017331975	0	37	-1.0	-53.05	328.07	5.15	-47.90
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017331976	0	41	-1.0	-67.48	343.85	2.57	-64.91
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)OC(=O)N2CC	REAL300017331977	0	43	-1.0	-57.37	368.95	5.27	-52.10
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(Br)=C1C	REAL300017331978	0	37	-1.0	-41.16	314.81	5.79	-35.37
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1COC	REAL300017331979	0	41	-1.0	-43.91	328.27	4.51	-39.40
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C(OC)=C1	REAL300017331980	0	38	-1.0	-51.45	329.50	4.71	-46.74
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1	REAL300017331981	0	37	-1.0	-56.82	337.03	1.66	-55.16
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017331982	0	37	-1.0	-49.24	337.57	3.38	-45.86
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1	REAL300017331983	0	45	-1.0	-54.29	356.98	5.98	-48.31
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1	REAL300017331984	0	42	-1.0	-56.60	357.95	1.55	-55.05
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(=O)(=O)CC)C(F)=C1	REAL300017331985	0	45	-1.0	-55.52	379.42	2.43	-53.09
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C(CNC(=O)CC)=C1	REAL300017331986	0	51	-1.0	-60.00	410.42	3.89	-56.11
CCC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(CC)C=C1	REAL300017331987	0	43	-1.0	-57.69	346.23	6.99	-50.70
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=CC=C1Br	REAL300017331988	0	38	-1.0	-45.24	326.56	4.56	-40.68
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017331989	0	49	-1.0	-53.91	393.34	5.18	-48.73
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(S(=O)(=O)CC)=C1	REAL300017331990	0	43	-1.0	-59.17	361.68	3.15	-56.02
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017331991	0	36	-1.0	-50.78	327.79	4.64	-46.14
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C(C(C)=O)=C1	REAL300017331992	0	39	-1.0	-46.88	352.07	5.43	-41.45
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(C)=O)=CC=C1Cl	REAL300017331993	0	39	-1.0	-45.96	340.70	5.62	-40.34
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC(C#N)=C1	REAL300017331994	0	35	-1.0	-51.60	321.64	5.71	-45.89
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC)C(Br)=C1	REAL300017331995	0	41	-1.0	-54.77	351.34	5.62	-49.15
CCC[C@H](CC(=O)[O-])NS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017331996	0	48	-1.0	-60.80	396.86	4.26	-56.54
CCC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017331997	0	37	-1.0	-53.65	326.96	5.11	-48.54
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OCC)=CC(F)=C1OC	REAL300017331998	0	47	-1.0	-48.09	394.71	6.06	-42.03
CCC[C@H](CC(=O)[O-])NS(=O)(=O)N1CCOC(C)(C)C1	REAL300017331999	0	43	-1.0	-52.90	323.45	3.46	-49.44
CCC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(OC)C(C)=C1	REAL300017332000	0	44	-1.0	-53.61	353.12	5.62	-47.99
CC1=CC=C(CS(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1F	REAL300017361110	0	38	-1.0	-57.28	326.46	5.80	-51.48
N#CCC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361111	0	36	-1.0	-62.65	313.68	5.98	-56.67
COC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC(F)=C1F	REAL300017361112	0	38	-1.0	-50.10	337.78	5.54	-44.56
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2)C1CC1	REAL300017361113	0	44	-1.0	-54.73	362.92	5.75	-48.98
O=C([O-])C[C@H](NS(=O)(=O)N1CCC2(CCCCC2)CC1)C1CC1	REAL300017361114	0	50	-1.0	-54.41	361.70	5.79	-48.62
CC1=NC2=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=CC=C2C=C1	REAL300017361115	0	40	-1.0	-63.67	319.82	5.56	-58.11
O=C([O-])C[C@H](NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-])C1CC1	REAL300017361116	0	40	-1.0	-65.28	340.91	6.28	-59.00
O=C([O-])C[C@H](NS(=O)(=O)C1=CN(C2CCOCC2)N=C1)C1CC1	REAL300017361117	0	43	-1.0	-55.44	348.32	3.28	-52.16
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361118	0	46	-1.0	-61.29	377.79	5.01	-56.28
CCCN1C=NC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361119	0	38	-1.0	-62.68	319.02	5.52	-57.16
N#CC1=CC(F)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1Br	REAL300017361120	0	33	-1.0	-51.26	306.06	5.51	-45.75
N#CC1=CC(F)=C(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C2CC2)C=C1Br	REAL300017361120	1	32	-2.0	-115.12	322.11	5.28	-109.84
N#CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=CS1	REAL300017361121	0	30	-1.0	-40.36	281.65	3.72	-36.64
O=C([O-])C[C@H](NS(=O)(=O)CC1CCC(F)CC1)C1CC1	REAL300017361122	0	41	-1.0	-56.82	323.46	5.54	-51.28
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1Cl	REAL300017361123	0	35	-1.0	-51.86	306.90	5.91	-45.95
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1)C1CC1	REAL300017361124	0	38	-1.0	-65.23	320.25	5.77	-59.46
CC1=CSC(C2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=C2)=N1	REAL300017361125	0	41	-1.0	-54.91	357.68	6.28	-48.63
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1F	REAL300017361126	0	38	-1.0	-58.26	335.26	5.72	-52.54
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C2CC2)=C1F	REAL300017361126	1	37	-2.0	-131.47	350.99	5.51	-125.96
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361127	0	41	-1.0	-59.42	340.40	5.88	-53.54
CC1=C(Br)C=CC=C1CS(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361128	0	38	-1.0	-56.52	332.18	6.25	-50.27
O=C([O-])C[C@H](NS(=O)(=O)CC1=CC(F)=CC=C1Cl)C1CC1	REAL300017361129	0	35	-1.0	-55.97	319.60	5.60	-50.37
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1)C1CC1	REAL300017361130	0	32	-1.0	-49.99	310.20	5.91	-44.08
CC1=CC(C(N)=O)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361131	0	39	-1.0	-66.75	328.08	2.24	-64.51
CCCCCCCCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361132	0	57	-1.0	-53.92	451.78	9.74	-44.18
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361133	0	47	-1.0	-56.20	381.30	7.15	-49.05
CCC1CCN(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)CC1	REAL300017361134	0	43	-1.0	-53.94	336.54	4.88	-49.06
O=C([O-])C[C@H](NS(=O)(=O)CCC1=CC=C(F)C=C1)C1CC1	REAL300017361135	0	38	-1.0	-55.86	327.65	5.94	-49.92
O=C([O-])C[C@H](NS(=O)(=O)CCC1=CC=CC=C1F)C1CC1	REAL300017361136	0	38	-1.0	-58.42	326.81	5.90	-52.52
O=C([O-])C[C@H](NS(=O)(=O)CCC1=CC=CC=C1Cl)C1CC1	REAL300017361137	0	38	-1.0	-57.29	333.93	6.24	-51.05
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361138	0	36	-1.0	-52.65	316.62	4.58	-48.07
COC1=CC2=C(C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1)C(=O)NCCC2	REAL300017361139	0	47	-1.0	-66.25	365.61	3.00	-63.25
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)S2)C1	REAL300017361140	0	43	-1.0	-59.94	361.69	5.29	-54.65
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)SC2=CC=C(C#N)C=C12	REAL300017361141	0	39	-1.0	-45.10	341.69	6.69	-38.41
COC1CCN(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)CC1	REAL300017361142	0	41	-1.0	-52.92	318.68	2.38	-50.54
O=C([O-])C[C@H](NS(=O)(=O)CC1=CC(F)=CC=C1Br)C1CC1	REAL300017361143	0	35	-1.0	-55.54	322.86	5.71	-49.83
CCC(C)OC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361144	0	45	-1.0	-55.09	358.64	6.73	-48.36
CC(CC(F)(F)F)CS(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361145	0	37	-1.0	-58.31	311.23	4.59	-53.72
O=C([O-])C[C@H](NS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1)C1CC1	REAL300017361146	0	39	-1.0	-57.03	343.82	6.02	-51.01
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=C2)=N1	REAL300017361147	0	44	-1.0	-58.24	369.84	4.23	-54.01
COC1=CC(F)=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361148	0	36	-1.0	-54.23	296.16	3.98	-50.25
COC(=O)C1=C(C)C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)O1	REAL300017361149	0	38	-1.0	-54.27	329.12	4.25	-50.02
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C2CC2)O1	REAL300017361149	1	37	-2.0	-124.94	323.98	4.38	-120.56
CCC1=NC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CN1CC1CC1	REAL300017361150	0	45	-1.0	-59.47	365.56	6.54	-52.93
CC(=O)N1CC2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=C2C1	REAL300017361151	0	43	-1.0	-60.09	356.43	5.37	-54.72
O=C([O-])C[C@H](NS(=O)(=O)C1=CN=C(C2CC2)S1)C1CC1	REAL300017361152	0	35	-1.0	-52.91	307.90	4.57	-48.34
O=C([O-])C[C@H](NS(=O)(=O)C1=CN=C2NC=C(Br)C=C12)C1CC1	REAL300017361153	0	35	-1.0	-63.70	327.85	4.10	-59.60
CCCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C(C)C	REAL300017361154	0	51	-1.0	-54.50	402.91	7.86	-46.64
CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(C)=C1[N+](=O)[O-]	REAL300017361155	0	40	-1.0	-51.39	341.26	6.60	-44.79
CN1N=CC(C2CC2)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361156	0	39	-1.0	-50.71	324.84	4.14	-46.57
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1)C1CC1	REAL300017361157	0	45	-1.0	-51.08	379.49	6.59	-44.49
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1)C1CC1	REAL300017361158	0	46	-1.0	-53.53	388.93	8.16	-45.37
COC(CS(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1)C1=CC=C(F)C=C1	REAL300017361159	0	42	-1.0	-55.39	352.98	4.92	-50.47
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2)C1CC1	REAL300017361160	0	44	-1.0	-55.41	362.61	5.75	-49.66
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1Cl	REAL300017361161	0	40	-1.0	-53.21	353.92	3.66	-49.55
COC(=O)C1=CC=CC2=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=CC=C12	REAL300017361162	0	44	-1.0	-55.00	368.12	7.14	-47.86
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C	REAL300017361163	0	43	-1.0	-55.95	355.74	3.85	-52.10
O=C([O-])C[C@H](NS(=O)(=O)CC1(C(F)F)CCCC1)C1CC1	REAL300017361164	0	41	-1.0	-55.30	322.82	5.74	-49.56
CCOC1(CS(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)CCOCC1	REAL300017361165	0	46	-1.0	-59.23	353.58	3.11	-56.12
CCOC(CS(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1)C1CC1	REAL300017361166	0	42	-1.0	-58.20	340.06	4.67	-53.53
COC(=O)C1=CC(F)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1F	REAL300017361167	0	38	-1.0	-58.18	324.97	5.28	-52.90
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C2CC2)=C1F	REAL300017361167	1	37	-2.0	-130.49	340.66	5.07	-125.42
CC(=O)N1CCC2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=C(Cl)C=C21	REAL300017361168	0	43	-1.0	-54.59	363.63	5.94	-48.65
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361169	0	35	-1.0	-40.99	314.56	2.59	-38.40
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1)C1CC1	REAL300017361170	0	43	-1.0	-54.38	368.99	9.13	-45.25
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361171	0	35	-1.0	-50.91	319.78	5.66	-45.25
CC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1Br	REAL300017361172	0	35	-1.0	-40.43	306.24	5.65	-34.78
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361173	0	38	-1.0	-55.86	335.77	5.42	-50.44
O=C([O-])C[C@H](NS(=O)(=O)C1=CN(C2CCOC2)N=C1)C1CC1	REAL300017361174	0	40	-1.0	-52.86	329.95	2.51	-50.35
COC1=CC(Br)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361175	0	36	-1.0	-53.02	322.24	4.73	-48.29
COC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1[N+](=O)[O-]	REAL300017361176	0	38	-1.0	-50.71	326.96	5.55	-45.16
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361177	0	38	-1.0	-54.87	330.82	6.19	-48.68
COCCN1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=N1	REAL300017361178	0	39	-1.0	-52.89	331.64	2.37	-50.52
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361179	0	45	-1.0	-52.54	364.72	5.63	-46.91
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1)C1CC1	REAL300017361180	0	39	-1.0	-59.20	335.80	5.35	-53.85
CCCCCCCCN1N=C(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1C	REAL300017361181	0	59	-1.0	-53.20	465.75	8.92	-44.28
O=C([O-])C[C@H](NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1)C1CC1	REAL300017361182	0	40	-1.0	-58.34	349.46	6.54	-51.80
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(F)C(Br)=C1)C1CC1	REAL300017361183	0	32	-1.0	-49.22	298.45	5.46	-43.76
O=C([O-])C[C@H](NS(=O)(=O)CC1=CC=C(F)C=C1F)C1CC1	REAL300017361184	0	35	-1.0	-58.27	311.47	5.18	-53.09
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1)C1CC1	REAL300017361185	0	39	-1.0	-67.36	336.73	2.66	-64.70
CCN1C(=O)OC2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=CC=C21	REAL300017361186	0	41	-1.0	-58.60	347.39	5.77	-52.83
CC1=C(Br)C=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361187	0	35	-1.0	-51.79	309.64	5.70	-46.09
COCC1=CC=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361188	0	39	-1.0	-53.20	323.42	4.37	-48.83
COC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1Br	REAL300017361189	0	36	-1.0	-51.25	321.37	4.78	-46.47
CS(=O)(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C(Cl)S1	REAL300017361190	0	35	-1.0	-47.48	340.07	1.54	-45.94
O=C([O-])C[C@H](NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1)C1CC1	REAL300017361191	0	35	-1.0	-58.58	315.81	3.80	-54.78
CC1(C)CC2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=CC=C2O1	REAL300017361192	0	43	-1.0	-54.34	348.90	6.05	-48.29
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1F	REAL300017361193	0	40	-1.0	-57.41	351.08	1.55	-55.86
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1F	REAL300017361194	0	43	-1.0	-56.46	372.54	2.44	-54.02
CCC(=O)NCC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1OC	REAL300017361195	0	49	-1.0	-59.15	402.35	3.97	-55.18
CCC1=CC=C(CS(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361196	0	41	-1.0	-57.65	342.64	6.53	-51.12
COC1=CC=C(Br)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361197	0	36	-1.0	-40.34	314.94	4.33	-36.01
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1)C1CC1	REAL300017361198	0	47	-1.0	-57.37	385.20	5.24	-52.13
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361199	0	41	-1.0	-59.25	353.60	3.22	-56.03
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1)C1CC1	REAL300017361200	0	34	-1.0	-50.86	320.40	4.69	-46.17
CC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1Br	REAL300017361201	0	37	-1.0	-51.40	330.52	5.92	-45.48
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361202	0	37	-1.0	-43.09	323.54	5.29	-37.80
N#CC1=CC(Br)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361203	0	33	-1.0	-51.57	314.28	5.78	-45.79
CCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1Br	REAL300017361204	0	39	-1.0	-52.39	343.21	5.69	-46.70
O=C([O-])C[C@H](NS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1)C1CC1	REAL300017361205	0	46	-1.0	-61.06	393.23	3.80	-57.26
O=C([O-])C[C@H](NS(=O)(=O)CC1=C(F)C=CC=C1F)C1CC1	REAL300017361206	0	35	-1.0	-59.96	310.37	5.14	-54.82
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361207	0	45	-1.0	-53.38	388.02	5.87	-47.51
CC1(C)CN(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)CCO1	REAL300017361208	0	41	-1.0	-42.18	326.28	2.73	-39.45
COC1=C(C)C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C	REAL300017361209	0	42	-1.0	-52.50	352.12	5.19	-47.31
CC(C)CCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361210	0	48	-1.0	-53.82	383.36	7.13	-46.69
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1)C1CC1	REAL300017361211	0	46	-1.0	-53.60	366.83	7.01	-46.59
CC(C)COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361212	0	45	-1.0	-54.09	364.39	6.53	-47.56
CCCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361213	0	42	-1.0	-54.02	344.29	5.83	-48.19
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1Cl	REAL300017361214	0	36	-1.0	-52.66	316.97	4.66	-48.00
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1)C1CC1	REAL300017361215	0	36	-1.0	-53.25	326.73	4.93	-48.32
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C	REAL300017361216	0	39	-1.0	-54.48	321.00	4.85	-49.63
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1OC(C)C	REAL300017361217	0	45	-1.0	-54.20	361.43	6.41	-47.79
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(C)=C1	REAL300017361218	0	39	-1.0	-53.91	321.41	4.44	-49.47
COCCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361219	0	43	-1.0	-56.32	356.42	4.30	-52.02
COCCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C	REAL300017361220	0	46	-1.0	-56.00	376.48	5.04	-50.96
O=C([O-])C[C@H](NS(=O)(=O)CC1=CC=CC=C1F)C1CC1	REAL300017361221	0	35	-1.0	-58.27	305.05	5.11	-53.16
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361222	0	43	-1.0	-60.73	359.57	4.72	-56.01
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1)C1CC1	REAL300017361223	0	47	-1.0	-54.24	375.49	4.19	-50.05
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361224	0	42	-1.0	-60.03	341.36	4.94	-55.09
CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(Br)=C1	REAL300017361225	0	35	-1.0	-40.59	306.89	5.71	-34.88
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361226	0	38	-1.0	-43.63	343.13	2.41	-41.22
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361227	0	38	-1.0	-59.29	337.57	6.25	-53.04
N#CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1Cl	REAL300017361228	0	33	-1.0	-49.97	307.67	5.61	-44.36
CC1=CC(Br)=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361229	0	35	-1.0	-51.31	313.04	5.79	-45.52
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1C	REAL300017361230	0	40	-1.0	-59.96	327.03	7.10	-52.86
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361231	0	38	-1.0	-40.27	337.07	5.53	-34.74
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361232	0	41	-1.0	-63.42	352.47	2.70	-60.72
N#CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(C(F)(F)F)=C1	REAL300017361233	0	36	-1.0	-52.20	320.72	6.12	-46.08
N#CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1Cl	REAL300017361234	0	33	-1.0	-50.20	307.69	5.61	-44.59
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361235	0	48	-1.0	-54.43	383.60	6.49	-47.94
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1)C1CC1	REAL300017361236	0	44	-1.0	-55.99	380.44	2.65	-53.34
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361237	0	40	-1.0	-56.59	348.04	0.98	-55.61
CC(=O)NCCC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)S1	REAL300017361238	0	42	-1.0	-64.31	367.37	3.75	-60.56
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)O1	REAL300017361239	0	35	-1.0	-54.54	311.37	3.66	-50.88
COC(=O)C1=CC=C(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C2CC2)O1	REAL300017361239	1	34	-2.0	-119.94	315.46	3.12	-116.82
CC1=NC(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)S1	REAL300017361240	0	34	-1.0	-54.47	284.90	2.99	-51.48
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C1CC1	REAL300017361241	0	33	-2.0	-140.46	298.67	6.09	-134.37
O=C([O-])C[C@H](NS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C1CC1	REAL300017361241	1	34	-1.0	-66.09	305.35	5.97	-60.12
O=C([O-])C[C@H](NS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1)C1CC1	REAL300017361242	0	35	-1.0	-55.63	333.21	6.10	-49.53
CCOC(=O)C1=C(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C(C)N1	REAL300017361243	0	45	-1.0	-55.75	374.46	4.98	-50.77
O=C([O-])C[C@H](NS(=O)(=O)C1=C(F)C=CC=C1Br)C1CC1	REAL300017361244	0	32	-1.0	-59.79	292.16	5.68	-54.11
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1Br)C1CC1	REAL300017361244	1	31	-2.0	-130.04	295.79	5.24	-124.80
CC1=NC(C2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)S2)=CS1	REAL300017361245	0	38	-1.0	-54.97	350.56	5.35	-49.62
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1)C1CC1	REAL300017361246	0	52	-1.0	-53.25	406.02	8.42	-44.83
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1)C1CC1	REAL300017361247	0	42	-1.0	-58.81	366.08	4.64	-54.17
COC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361248	0	41	-1.0	-61.18	346.46	5.83	-55.35
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-])C1CC1	REAL300017361249	0	34	-1.0	-54.38	310.57	6.32	-48.06
COC1=CC(F)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1OC	REAL300017361250	0	40	-1.0	-56.75	324.32	3.82	-52.93
COC1=CC(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1OC	REAL300017361251	0	43	-1.0	-55.54	350.62	4.34	-51.20
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C1CC1	REAL300017361252	0	33	-2.0	-133.59	314.44	7.94	-125.65
O=C([O-])C[C@H](NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C1CC1	REAL300017361252	1	34	-1.0	-53.53	331.42	7.17	-46.36
CC1=CC2=CC=CN=C2C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361253	0	40	-1.0	-49.65	338.97	5.60	-44.05
O=C([O-])C[C@H](NS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21)C1CC1	REAL300017361254	0	35	-1.0	-56.77	317.29	5.16	-51.61
CN1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C(N)=O	REAL300017361255	0	37	-1.0	-55.13	320.69	0.44	-54.69
CC1=CC(Cl)=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361256	0	35	-1.0	-51.39	308.48	5.68	-45.71
CCOC(=O)C1CCCN1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361257	0	43	-1.0	-64.13	354.20	5.12	-59.01
CNC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CN1C	REAL300017361258	0	40	-1.0	-55.18	342.64	1.93	-53.25
COC1=CC(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(C)=C1	REAL300017361259	0	42	-1.0	-52.40	333.64	5.07	-47.33
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2)C1CC1	REAL300017361260	0	40	-1.0	-40.64	344.54	4.10	-36.54
COC(=O)C1=CC=C(CS(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361261	0	41	-1.0	-59.73	354.56	5.76	-53.97
COC(=O)C1CCN(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)CC1	REAL300017361262	0	43	-1.0	-54.77	340.90	4.01	-50.76
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1)C1CC1	REAL300017361263	0	43	-1.0	-55.82	344.28	5.15	-50.67
COC(=O)C1=CC=CC(CS(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361264	0	41	-1.0	-63.84	354.57	5.74	-58.10
CCOC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)O1	REAL300017361265	0	38	-1.0	-54.52	333.23	4.58	-49.94
CCOC(=O)C1=CC=C(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C2CC2)O1	REAL300017361265	1	37	-2.0	-120.57	337.32	4.05	-116.52
COC(=O)CCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361266	0	45	-1.0	-56.86	378.25	5.88	-50.98
COC1=CC(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C	REAL300017361267	0	42	-1.0	-54.84	341.47	5.18	-49.66
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C2COC(=O)C2=C1)C1CC1	REAL300017361268	0	36	-1.0	-64.36	307.18	5.41	-58.95
CCOC(=O)CCCS(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361269	0	40	-1.0	-63.47	338.66	4.58	-58.89
O=C([O-])C[C@H](NS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C1CC1	REAL300017361270	0	35	-1.0	-57.24	315.03	6.39	-50.85
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C1CC1	REAL300017361270	1	34	-2.0	-126.32	311.46	6.38	-119.94
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C1CC1	REAL300017361271	0	34	-1.0	-54.11	315.15	6.42	-47.69
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C1CC1	REAL300017361271	1	33	-2.0	-127.89	311.45	6.52	-121.37
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361272	0	37	-1.0	-60.86	311.26	6.60	-54.26
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br)C1CC1	REAL300017361273	0	34	-1.0	-37.18	316.24	5.74	-31.44
O=C([O-])C[C@H](NS(=O)(=O)C1=C(Br)C=CS1)C1CC1	REAL300017361274	0	29	-1.0	-38.43	279.67	4.07	-34.36
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=C(Br)C=CS1)C1CC1	REAL300017361274	1	28	-2.0	-121.97	288.14	3.93	-118.04
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC2=C1COC2=O)C1CC1	REAL300017361275	0	36	-1.0	-52.08	314.98	4.61	-47.47
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C2=CC=CN=C2C=C1	REAL300017361276	0	40	-1.0	-53.36	322.27	5.25	-48.11
O=C([O-])C[C@H](NS(=O)(=O)CC1=CC=C(Cl)N=C1)C1CC1	REAL300017361277	0	34	-1.0	-57.56	311.45	3.73	-53.83
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2)C1CC1	REAL300017361278	0	40	-1.0	-58.97	326.27	3.83	-55.14
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(Br)=CN=C1Cl)C1CC1	REAL300017361279	0	31	-1.0	-38.94	301.30	3.56	-35.38
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl)C1CC1	REAL300017361279	1	30	-2.0	-114.56	305.75	3.63	-110.93
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F)C1CC1	REAL300017361280	0	34	-1.0	-52.39	294.65	5.32	-47.07
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1)C1CC1	REAL300017361281	0	34	-1.0	-47.83	315.85	5.92	-41.91
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361282	0	41	-1.0	-62.99	346.37	3.22	-59.77
CCN1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C([N+](=O)[O-])=N1	REAL300017361283	0	37	-1.0	-56.10	327.09	5.02	-51.08
CCN1C=C(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C2CC2)C([N+](=O)[O-])=N1	REAL300017361283	1	36	-2.0	-133.50	325.17	5.21	-128.29
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C1CC1	REAL300017361284	0	34	-1.0	-58.95	310.61	5.60	-53.35
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C1CC1	REAL300017361284	1	33	-2.0	-137.71	307.42	5.86	-131.85
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1)C1CC1	REAL300017361285	0	34	-1.0	-48.45	306.74	5.52	-42.93
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1)C1CC1	REAL300017361286	0	39	-1.0	-54.81	342.36	5.49	-49.32
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C1CC1	REAL300017361287	0	34	-1.0	-56.68	315.02	6.31	-50.37
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C1CC1	REAL300017361287	1	33	-2.0	-124.91	314.00	6.42	-118.49
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1)C1CC1	REAL300017361288	0	46	-1.0	-54.78	382.70	8.08	-46.70
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(F)=C1	REAL300017361289	0	40	-1.0	-61.87	342.57	1.15	-60.72
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(F)=C1	REAL300017361289	1	39	-2.0	-99.00	336.65	1.44	-97.56
CCC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361290	0	40	-1.0	-61.24	334.54	6.07	-55.17
CCOC(=O)N1CCN(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)CC1	REAL300017361291	0	45	-1.0	-53.57	367.39	3.26	-50.31
COC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C2=CC=C(Cl)N=C2C=C1	REAL300017361292	0	41	-1.0	-56.40	359.45	5.56	-50.84
O=C([O-])C[C@H](NS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1)C1CC1	REAL300017361293	0	42	-1.0	-53.71	357.86	6.32	-47.39
O=C([O-])C[C@H](NS(=O)(=O)C1=CN=C2NC=CC=C12)C1CC1	REAL300017361294	0	35	-1.0	-69.85	306.57	3.49	-66.36
CC(C)CCN(CCC(C)C)S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361295	0	54	-1.0	-55.13	409.84	7.32	-47.81
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361296	0	40	-1.0	-59.44	349.10	1.42	-58.02
O=C([O-])C[C@H](NS(=O)(=O)CC1=CC=CC(F)=C1)C1CC1	REAL300017361297	0	35	-1.0	-58.49	306.15	5.16	-53.33
CS(=O)(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1F	REAL300017361298	0	38	-1.0	-63.42	336.53	2.35	-61.07
CCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C2=CC=CC=C12	REAL300017361299	0	45	-1.0	-45.87	368.37	6.75	-39.12
CCOC1=CC=C(C)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361300	0	42	-1.0	-59.29	327.34	5.30	-53.99
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1)C1CC1	REAL300017361301	0	37	-1.0	-63.02	317.08	5.22	-57.80
O=C([O-])C[C@H](NS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1)C1CC1	REAL300017361302	0	39	-1.0	-55.19	331.74	5.86	-49.33
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1)C1CC1	REAL300017361303	0	34	-1.0	-49.56	315.84	5.93	-43.63
N#CC1=C(F)C=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361304	0	33	-1.0	-44.26	295.44	4.59	-39.67
CCOCCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361305	0	46	-1.0	-55.87	378.26	5.27	-50.60
CCCCCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361306	0	48	-1.0	-53.96	387.28	7.39	-46.57
O=C([O-])C[C@H](NS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C1CC1	REAL300017361307	0	34	-1.0	-64.48	313.93	6.49	-57.99
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C1CC1	REAL300017361307	1	33	-2.0	-136.98	306.94	6.60	-130.38
COC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1F	REAL300017361308	0	38	-1.0	-51.91	330.79	5.48	-46.43
COC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C(Cl)C=C1Cl	REAL300017361309	0	38	-1.0	-38.33	351.98	5.95	-32.38
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361310	0	42	-1.0	-61.81	344.37	4.57	-57.24
COC(=O)CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)S1	REAL300017361311	0	38	-1.0	-61.30	340.64	5.43	-55.87
COC(=O)C1=CSC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361312	0	35	-1.0	-54.49	319.14	4.47	-50.02
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361313	0	44	-1.0	-60.53	363.97	6.39	-54.14
COC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1Cl	REAL300017361314	0	38	-1.0	-51.18	338.77	5.84	-45.34
COC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1C	REAL300017361315	0	41	-1.0	-55.42	342.72	5.96	-49.46
COC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361316	0	38	-1.0	-59.65	321.20	5.29	-54.36
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC2=C1CCCC2)C1CC1	REAL300017361317	0	42	-1.0	-55.44	332.56	6.89	-48.55
O=C([O-])C[C@H](NS(=O)(=O)CC1=CC=CC=C1C(F)(F)F)C1CC1	REAL300017361318	0	38	-1.0	-57.08	324.44	6.18	-50.90
O=C([O-])C[C@H](NS(=O)(=O)C1=CN=CC(Br)=C1)C1CC1	REAL300017361319	0	31	-1.0	-49.89	288.57	3.53	-46.36
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1)C1CC1	REAL300017361320	0	36	-1.0	-51.01	327.83	6.27	-44.74
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C2COCC2=C1)C1CC1	REAL300017361321	0	37	-1.0	-53.76	308.10	4.08	-49.68
O=C([O-])C[C@H](NS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1)C1CC1	REAL300017361322	0	37	-1.0	-53.53	322.14	0.24	-53.29
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=C2S1	REAL300017361323	0	46	-1.0	-53.67	385.12	6.73	-46.94
COC(=O)CC1(CS(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)CC1	REAL300017361324	0	41	-1.0	-55.90	341.87	4.91	-50.99
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361325	0	37	-1.0	-53.99	333.25	4.22	-49.77
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C(F)C=C1F	REAL300017361326	0	35	-1.0	-53.86	292.42	5.31	-48.55
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361327	0	39	-1.0	-56.71	329.18	5.11	-51.60
CC(C)N1N=CC2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=CC=C21	REAL300017361328	0	44	-1.0	-54.95	362.86	6.31	-48.64
CCCCCCN1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(=O)NC1=O	REAL300017361329	0	50	-1.0	-63.71	402.92	5.55	-58.16
CCCCCCN1C=C(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C2CC2)C(=O)NC1=O	REAL300017361329	1	49	-2.0	-133.58	412.04	5.06	-128.52
CC1=CN(C2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=C2F)N=C1	REAL300017361330	0	42	-1.0	-53.04	355.04	6.67	-46.37
COC(=O)C1=CC(OC)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)S1	REAL300017361331	0	39	-1.0	-42.45	342.13	3.11	-39.34
CCS(=O)(=O)NCCS(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361332	0	39	-1.0	-61.33	339.84	-0.88	-62.21
CC1=CC(F)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1F	REAL300017361333	0	35	-1.0	-55.22	292.32	5.31	-49.91
CC1=CC(Cl)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1[N+](=O)[O-]	REAL300017361334	0	37	-1.0	-37.07	327.84	6.10	-30.97
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(Br)O1)C1CC1	REAL300017361335	0	29	-1.0	-53.73	276.21	3.60	-50.13
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=CC=C(Br)O1)C1CC1	REAL300017361335	1	28	-2.0	-119.89	280.30	3.06	-116.83
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)OC2=CC=C(F)C=C12	REAL300017361336	0	38	-1.0	-54.89	324.89	6.14	-48.75
O=C([O-])C[C@H](NS(=O)(=O)C1=C(Cl)SC(Br)=C1)C1CC1	REAL300017361337	0	29	-1.0	-35.73	298.86	4.68	-31.05
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1)C1CC1	REAL300017361337	1	28	-2.0	-114.28	303.31	4.58	-109.70
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=CC(F)=CC=C2S1)C1CC1	REAL300017361338	0	35	-1.0	-53.44	316.52	6.29	-47.15
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1)C1CC1	REAL300017361339	0	35	-1.0	-53.32	326.83	6.73	-46.59
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C2=CC(Cl)=CC=C2S1	REAL300017361340	0	38	-1.0	-55.37	346.11	7.18	-48.19
O=C([O-])C[C@H](NS(=O)(=O)C1=CSC2=CC=C(Cl)C=C12)C1CC1	REAL300017361341	0	35	-1.0	-53.12	330.59	6.13	-46.99
O=C([O-])C[C@H](NS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21)C1CC1	REAL300017361342	0	38	-1.0	-57.61	324.04	7.09	-50.52
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21)C1CC1	REAL300017361343	0	38	-1.0	-45.12	334.90	6.98	-38.14
CN1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C(=O)NCC(F)(F)F	REAL300017361344	0	43	-1.0	-54.45	383.45	3.23	-51.22
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CN1C	REAL300017361345	0	42	-1.0	-56.18	353.98	5.78	-50.40
CCOC(=O)C1CC2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=CC=C2O1	REAL300017361346	0	46	-1.0	-56.70	384.94	7.05	-49.65
CS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1F	REAL300017361347	0	38	-1.0	-58.07	336.54	2.35	-55.72
CS(=O)(=O)CC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361348	0	41	-1.0	-56.70	363.70	3.87	-52.83
CN1N=CN=C1COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361349	0	45	-1.0	-58.62	378.85	6.37	-52.25
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)SC2=CC=CC(F)=C12	REAL300017361350	0	38	-1.0	-45.08	328.53	6.52	-38.56
O=C([O-])C[C@H](NS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1)C1CC1	REAL300017361351	0	43	-1.0	-61.18	375.99	1.43	-59.75
N#CC1=CC(F)=C(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C2CC2)C(F)=C1	REAL300017361352	0	32	-2.0	-119.76	305.15	5.00	-114.76
N#CC1=CC(F)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(F)=C1	REAL300017361352	1	33	-1.0	-55.31	300.10	5.44	-49.87
CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1N(C)C	REAL300017361353	0	43	-1.0	-55.89	346.35	5.46	-50.43
CN1C(Cl)=NC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361354	0	32	-1.0	-48.67	294.53	3.18	-45.49
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361355	0	37	-1.0	-54.12	332.43	6.22	-47.90
CSC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1Cl	REAL300017361356	0	36	-1.0	-52.12	326.66	6.28	-45.84
CN1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)N=C1Cl	REAL300017361357	0	32	-1.0	-55.43	291.93	3.51	-51.92
N#CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361358	0	35	-1.0	-59.61	319.78	4.97	-54.64
O=C([O-])C[C@H](NS(=O)(=O)CCC(=O)OCC1=CC=CC=C1)C1CC1	REAL300017361359	0	44	-1.0	-55.54	377.06	6.87	-48.67
CN(C)C1=CC=C(Br)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361360	0	40	-1.0	-42.17	339.23	5.48	-36.69
CC1=NN2C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=NC2=C1Cl	REAL300017361361	0	37	-1.0	-49.61	330.24	4.65	-44.96
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361362	0	38	-1.0	-56.38	337.13	6.14	-50.24
CCC1=NN(C)C(CC)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361363	0	44	-1.0	-52.75	350.76	4.75	-48.00
CCC1=NOC2=NC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=C12	REAL300017361364	0	39	-1.0	-49.73	332.72	2.48	-47.25
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC([N+](=O)[O-])=C1F	REAL300017361365	0	37	-1.0	-54.07	325.17	6.09	-47.98
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1)C1CC1	REAL300017361366	0	38	-1.0	-53.44	339.14	7.65	-45.79
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361367	0	38	-1.0	-56.21	326.79	5.70	-50.51
O=C([O-])C[C@H](NS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12)C1CC1	REAL300017361368	0	35	-1.0	-70.70	315.63	4.16	-66.54
O=C([O-])C[C@H](NS(=O)(=O)CC1=CC=C(Cl)C=C1Br)C1CC1	REAL300017361369	0	35	-1.0	-55.19	333.19	6.16	-49.03
NC(=O)COC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361370	0	40	-1.0	-74.03	339.06	1.99	-72.04
O=C([O-])C[C@H](NS(=O)(=O)C1=CN=C(Cl)C=C1Cl)C1CC1	REAL300017361371	0	31	-1.0	-36.56	296.92	3.52	-33.04
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl)C1CC1	REAL300017361371	1	30	-2.0	-110.18	301.57	3.52	-106.66
COC(=O)C1CCCCC1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361372	0	44	-1.0	-62.80	339.22	5.56	-57.24
COC(=O)C1(C2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=C2)CC1	REAL300017361373	0	45	-1.0	-56.88	369.78	7.43	-49.45
O=C([O-])C[C@H](NS(=O)(=O)C1=CN2CCCCC2=N1)C1CC1	REAL300017361374	0	39	-1.0	-63.75	317.51	4.77	-58.98
N#CC1=CC(Cl)=CC=C1CS(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361375	0	36	-1.0	-57.22	334.77	5.84	-51.38
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1)C1CC1	REAL300017361376	0	38	-1.0	-51.30	340.96	2.83	-48.47
COC1=CC(Br)=C(F)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361377	0	36	-1.0	-52.73	316.61	4.58	-48.15
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1)C1CC1	REAL300017361378	0	41	-1.0	-65.68	343.36	8.10	-57.58
CCC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C(C(=O)OC)O1	REAL300017361379	0	41	-1.0	-54.40	356.64	4.61	-49.79
O=C([O-])C[C@H](NS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1)C1CC1	REAL300017361380	0	49	-1.0	-58.53	379.72	6.36	-52.17
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(C)=C1F	REAL300017361381	0	39	-1.0	-52.04	326.65	4.47	-47.57
O=C([O-])C[C@H](NS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1)C1CC1	REAL300017361382	0	52	-1.0	-55.52	395.40	6.00	-49.52
O=C([O-])C[C@H](NS(=O)(=O)C1CN(C(=O)C2CCCC2)C1)C1CC1	REAL300017361383	0	46	-1.0	-58.98	368.61	4.57	-54.41
O=C([O-])C[C@H](NS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1)C1CC1	REAL300017361384	0	43	-1.0	-59.93	373.75	5.11	-54.82
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361385	0	40	-1.0	-53.33	349.01	6.40	-46.93
N#CC1(CS(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)CCCCC1	REAL300017361386	0	42	-1.0	-67.26	330.99	5.27	-61.99
CC1(CS(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)CCCCC1	REAL300017361387	0	44	-1.0	-56.75	325.81	5.87	-50.88
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2OCC1)C1CC1	REAL300017361388	0	41	-1.0	-55.03	337.18	5.62	-49.41
O=C([O-])C[C@H](NS(=O)(=O)C1=CN(CC(F)F)N=C1)C1CC1	REAL300017361389	0	35	-1.0	-56.31	310.93	3.57	-52.74
COC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1F	REAL300017361390	0	36	-1.0	-51.40	307.17	4.18	-47.22
COCCOC1=CC=C(F)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361391	0	43	-1.0	-61.11	367.69	4.38	-56.73
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361392	0	46	-1.0	-60.91	394.85	5.51	-55.40
CC(C)C1=CC=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361393	0	41	-1.0	-56.51	328.92	6.28	-50.23
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1)C1CC1	REAL300017361394	0	46	-1.0	-58.90	371.52	7.26	-51.64
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=CC=C2O1	REAL300017361395	0	47	-1.0	-53.18	392.51	7.72	-45.46
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361396	0	44	-1.0	-60.87	368.33	6.76	-54.11
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C1CC1	REAL300017361397	0	32	-1.0	-39.37	306.79	5.46	-33.91
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C1CC1	REAL300017361397	1	31	-2.0	-116.11	311.30	5.44	-110.67
CC1=C(Cl)SC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361398	0	32	-1.0	-52.02	300.10	5.01	-47.01
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(F)=C1	REAL300017361399	0	36	-1.0	-57.98	295.92	3.94	-54.04
CC1=CC=C(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1[N+](=O)[O-]	REAL300017361400	0	40	-1.0	-65.89	331.56	7.17	-58.72
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1)C1CC1	REAL300017361401	0	38	-1.0	-56.98	332.45	6.60	-50.38
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(C)=C1[N+](=O)[O-]	REAL300017361402	0	42	-1.0	-47.15	362.54	7.18	-39.97
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361403	0	40	-1.0	-56.76	335.81	3.30	-53.46
CN(C)C1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361404	0	40	-1.0	-56.11	322.97	5.20	-50.91
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2OC1)C1CC1	REAL300017361405	0	38	-1.0	-53.84	322.88	4.77	-49.07
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC(C(F)F)=C1)C1CC1	REAL300017361407	0	35	-1.0	-54.06	300.99	5.91	-48.15
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C1CC1	REAL300017361408	0	35	-1.0	-49.42	327.58	6.29	-43.13
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C1CC1	REAL300017361409	0	35	-1.0	-53.72	305.17	5.65	-48.07
CC1=CC(Br)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361410	0	35	-1.0	-53.98	314.83	6.06	-47.92
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361411	0	43	-1.0	-60.04	339.63	2.23	-57.81
CSC1=CC=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361412	0	36	-1.0	-58.49	313.06	5.37	-53.12
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361413	0	43	-1.0	-62.69	344.82	3.88	-58.81
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C1CC1	REAL300017361414	0	44	-1.0	-56.36	368.22	4.32	-52.04
COC1=C(F)C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1[N+](=O)[O-]	REAL300017361415	0	38	-1.0	-48.00	334.90	5.62	-42.38
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1[N+](=O)[O-]	REAL300017361416	0	42	-1.0	-54.35	361.01	4.05	-50.30
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1)C1CC1	REAL300017361417	0	43	-1.0	-60.22	370.34	6.62	-53.60
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(OC)=C1	REAL300017361418	0	42	-1.0	-55.72	344.43	4.57	-51.15
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361419	0	35	-1.0	-50.77	319.79	5.67	-45.10
CC1=CC(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1[N+](=O)[O-]	REAL300017361420	0	40	-1.0	-58.23	336.61	6.22	-52.01
O=C([O-])C[C@H](NS(=O)(=O)CC1=CC=CC2=CC=CN=C21)C1CC1	REAL300017361421	0	40	-1.0	-63.23	339.63	5.62	-57.61
O=C([O-])C[C@H](NS(=O)(=O)C1CCS(=O)(=O)CC1)C1CC1	REAL300017361422	0	38	-1.0	-42.44	311.18	0.32	-42.12
CN1C(=O)N(C)C2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=CC=C21	REAL300017361423	0	42	-1.0	-56.97	351.70	5.72	-51.25
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)C1CC1	REAL300017361424	0	37	-1.0	-56.23	319.72	4.98	-51.25
COC1=CC(F)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(F)=C1	REAL300017361425	0	36	-1.0	-57.54	308.82	4.33	-53.21
COC1=CC(F)=C(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C2CC2)C(F)=C1	REAL300017361425	1	35	-2.0	-126.96	313.84	3.91	-123.05
CCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(C)=C1	REAL300017361426	0	42	-1.0	-53.57	343.27	5.37	-48.20
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361427	0	40	-1.0	-60.45	348.05	0.98	-59.47
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361428	0	41	-1.0	-57.63	348.99	5.98	-51.65
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC=C1OC(F)F)C1CC1	REAL300017361429	0	36	-1.0	-54.91	295.32	4.05	-50.86
CSC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361430	0	36	-1.0	-54.41	311.65	5.83	-48.58
CCCOC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361431	0	44	-1.0	-52.03	366.94	7.43	-44.60
CCC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361432	0	42	-1.0	-59.67	345.30	4.77	-54.90
O=C([O-])C[C@H](NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C1CC1	REAL300017361433	0	38	-1.0	-58.72	338.46	6.08	-52.64
CCN(CC1=CC=CC=C1)S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361434	0	43	-1.0	-56.72	342.91	6.54	-50.18
CCN1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)N=C1C	REAL300017361435	0	38	-1.0	-59.39	317.30	4.46	-54.93
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(Cl)N=C1Cl)C1CC1	REAL300017361436	0	31	-1.0	-41.69	294.65	3.34	-38.35
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC2=C1OCCO2)C1CC1	REAL300017361437	0	38	-1.0	-57.22	321.03	3.92	-53.30
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC2=NC=CC=C21)C1CC1	REAL300017361438	0	37	-1.0	-54.52	313.19	4.74	-49.78
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1)C1CC1	REAL300017361439	0	44	-1.0	-56.00	370.96	6.24	-49.76
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC(F)=C1F)C1CC1	REAL300017361440	0	32	-1.0	-59.32	271.92	4.66	-54.66
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=CC=CC(F)=C1F)C1CC1	REAL300017361440	1	31	-2.0	-131.59	287.93	4.44	-127.15
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(Br)=CC=C1F)C1CC1	REAL300017361441	0	32	-1.0	-55.37	287.73	5.27	-50.10
CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C(F)(F)F	REAL300017361442	0	38	-1.0	-55.41	325.86	6.33	-49.08
O=C([O-])C[C@H](NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C1CC1	REAL300017361443	0	38	-1.0	-57.74	344.54	5.67	-52.07
CC1=NN(C)C2=NC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=C12	REAL300017361444	0	40	-1.0	-53.30	338.55	4.44	-48.86
O=C([O-])C[C@H](NS(=O)(=O)CC1=CC=C(Br)C=C1F)C1CC1	REAL300017361445	0	35	-1.0	-57.96	326.35	5.74	-52.22
CC1=NOC2=NC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=C12	REAL300017361446	0	36	-1.0	-50.31	311.82	1.73	-48.58
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(CCCCl)C=C1)C1CC1	REAL300017361447	0	41	-1.0	-57.18	352.99	7.65	-49.53
COCC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361448	0	39	-1.0	-56.45	323.87	4.77	-51.68
O=C([O-])C[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C1CC1	REAL300017361449	0	34	-1.0	-35.18	313.69	5.70	-29.48
COC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C(C(=O)OC)S1	REAL300017361450	0	41	-1.0	-59.60	372.39	5.42	-54.18
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361451	0	38	-1.0	-59.64	327.25	5.80	-53.84
O=C([O-])C[C@H](NS(=O)(=O)CC1=CC=CC=C1Cl)C1CC1	REAL300017361452	0	35	-1.0	-56.85	313.32	5.53	-51.32
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1)C1CC1	REAL300017361453	0	44	-1.0	-69.88	368.08	3.31	-66.57
O=C([O-])C[C@H](NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C1CC1	REAL300017361454	0	39	-1.0	-56.45	345.74	4.88	-51.57
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(Br)=CC=C1Cl)C1CC1	REAL300017361455	0	32	-1.0	-37.12	303.72	5.52	-31.60
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=CN=C21	REAL300017361456	0	40	-1.0	-50.59	341.10	2.18	-48.41
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361457	0	37	-2.0	-104.30	325.48	5.74	-98.56
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)C1CC1	REAL300017361458	0	34	-2.0	-100.38	316.17	5.85	-94.53
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361459	0	41	-2.0	-96.47	353.74	4.20	-92.27
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361460	0	42	-2.0	-107.73	349.49	5.76	-101.97
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361461	0	41	-2.0	-107.99	340.37	5.26	-102.73
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1CC(=O)[O-]	REAL300017361462	0	41	-2.0	-104.18	350.37	5.49	-98.69
CC1=CC(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C(=O)[O-]	REAL300017361463	0	40	-2.0	-114.56	336.86	6.16	-108.40
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361464	0	38	-2.0	-114.00	330.01	3.61	-110.39
COC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC(C(=O)[O-])=C1OC	REAL300017361465	0	42	-2.0	-115.69	358.19	5.17	-110.52
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1)C1CC1	REAL300017361466	0	45	-2.0	-95.03	376.99	6.41	-88.62
CCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C(=O)[O-]	REAL300017361467	0	41	-2.0	-122.27	349.07	6.34	-115.93
O=C([O-])C[C@H](NS(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1)C1CC1	REAL300017361468	0	31	-2.0	-102.37	309.94	4.74	-97.63
O=C([O-])C[C@H](NS(=O)(=O)C1=CSC(C(=O)[O-])=C1)C1CC1	REAL300017361469	0	31	-2.0	-110.89	291.61	4.37	-106.52
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C(C(=O)[O-])O1	REAL300017361470	0	34	-2.0	-106.14	307.35	3.90	-102.24
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1)C1CC1	REAL300017361471	0	40	-2.0	-108.89	342.81	5.12	-103.77
O=C([O-])CCCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1F	REAL300017361472	0	44	-2.0	-99.60	379.66	6.62	-92.98
O=C([O-])COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1Cl	REAL300017361473	0	38	-2.0	-97.52	347.02	6.19	-91.33
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1OCC(=O)[O-]	REAL300017361474	0	41	-2.0	-99.45	351.05	6.35	-93.10
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1OCCCC(=O)[O-]	REAL300017361475	0	47	-2.0	-100.57	393.50	7.28	-93.29
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1)C1CC1	REAL300017361476	0	34	-2.0	-105.19	327.61	6.21	-98.98
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C1CC1	REAL300017361477	0	34	-2.0	-99.58	328.29	5.92	-93.66
O=C([O-])C[C@H](NS(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1)C1CC1	REAL300017361478	0	31	-2.0	-104.73	304.89	4.29	-100.44
CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(C)=C1C(=O)[O-]	REAL300017361479	0	40	-2.0	-103.54	338.96	6.19	-97.35
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361480	0	37	-2.0	-98.46	320.12	5.74	-92.72
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1CC1	REAL300017361481	0	34	-2.0	-98.40	321.92	5.96	-92.44
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1)C1CC1	REAL300017361482	0	34	-2.0	-97.48	307.04	5.42	-92.06
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1CC1	REAL300017361483	0	34	-2.0	-104.44	313.13	5.47	-98.97
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1)C1CC1	REAL300017361484	0	34	-2.0	-98.52	304.44	5.40	-93.12
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361485	0	37	-2.0	-105.73	334.42	6.12	-99.61
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1)C1CC1	REAL300017361486	0	34	-2.0	-106.97	320.64	5.89	-101.08
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1)C1CC1	REAL300017361487	0	34	-2.0	-104.06	318.29	5.80	-98.26
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1F	REAL300017361488	0	37	-2.0	-104.81	314.29	5.80	-99.01
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1F	REAL300017361489	0	41	-1.0	-51.72	352.65	6.41	-45.31
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C1CC1	REAL300017361490	0	40	-1.0	-57.36	337.80	4.73	-52.63
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(F)=CC=C1Cl)C1CC1	REAL300017361491	0	32	-1.0	-37.17	288.83	4.96	-32.21
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361492	0	51	-1.0	-64.89	409.55	7.35	-57.54
O=C([O-])C[C@H](NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C1CC1	REAL300017361493	0	35	-1.0	-56.68	326.80	5.99	-50.69
N#CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(Cl)=C1	REAL300017361494	0	33	-1.0	-37.84	303.10	5.28	-32.56
CC(=O)NC1=CC(F)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1Cl	REAL300017361495	0	39	-1.0	-60.34	335.51	4.06	-56.28
CC1CC2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=CC=C2O1	REAL300017361496	0	40	-1.0	-54.16	328.47	5.42	-48.74
COC1=CC(Cl)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1Cl	REAL300017361497	0	36	-1.0	-38.67	330.24	4.77	-33.90
CCC1=CC=CC(CC)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361498	0	44	-1.0	-53.15	334.86	7.44	-45.71
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361499	0	44	-1.0	-60.54	364.96	3.32	-57.22
COC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CS1	REAL300017361500	0	35	-1.0	-54.21	315.20	4.73	-49.48
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361501	0	41	-1.0	-59.46	359.54	6.73	-52.73
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C1CC1	REAL300017361502	0	43	-1.0	-54.16	377.80	8.20	-45.96
O=C([O-])C[C@H](NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)C1CC1	REAL300017361503	0	38	-1.0	-55.36	337.51	5.56	-49.80
O=C([O-])C[C@H](NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)C1CC1	REAL300017361504	0	38	-1.0	-57.44	354.86	6.12	-51.32
COC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1C	REAL300017361505	0	41	-1.0	-54.93	340.99	5.58	-49.35
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)C1CC1	REAL300017361506	0	34	-1.0	-48.28	321.64	6.07	-42.21
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361507	0	36	-1.0	-48.98	332.75	4.88	-44.10
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361508	0	44	-1.0	-53.71	356.52	4.93	-48.78
CCOC(=O)N1CCC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)CC1	REAL300017361509	0	46	-1.0	-39.61	364.53	3.96	-35.65
CC1=NC(C2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=C2)=CO1	REAL300017361510	0	41	-1.0	-57.00	348.25	3.91	-53.09
O=C([O-])C[C@H](NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C1CC1	REAL300017361511	0	31	-1.0	-47.39	295.83	4.11	-43.28
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2O1)C1CC1	REAL300017361512	0	35	-1.0	-57.13	301.47	5.28	-51.85
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C1CC1	REAL300017361512	1	34	-2.0	-134.17	296.30	5.40	-128.77
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C2OCOC2=C1)C1CC1	REAL300017361513	0	35	-1.0	-52.46	298.22	3.46	-49.00
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C2OCCCC2=C1)C1CC1	REAL300017361514	0	40	-1.0	-54.43	322.52	5.67	-48.76
COC1=CC=C(Cl)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361515	0	36	-1.0	-40.84	311.82	4.19	-36.65
COC(=O)C1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C2=CC=CC=C2S1	REAL300017361516	0	41	-1.0	-59.34	362.90	7.40	-51.94
COC(=O)CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361517	0	41	-1.0	-61.14	348.39	6.25	-54.89
O=C([O-])C[C@H](NS(=O)(=O)C1CC2=CC=CC=C2C1)C1CC1	REAL300017361518	0	39	-1.0	-42.35	314.46	5.90	-36.45
CC1=CC=C(N2C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=N2)C=C1	REAL300017361519	0	42	-1.0	-53.27	353.86	6.54	-46.73
O=C([O-])C[C@H](NS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C1CC1	REAL300017361520	0	50	-1.0	-56.91	412.26	6.34	-50.57
O=C([O-])C[C@H](NS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C1CC1	REAL300017361521	0	50	-1.0	-48.32	408.57	6.14	-42.18
O=C([O-])C[C@H](NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1)C1CC1	REAL300017361522	0	47	-1.0	-56.35	396.15	5.40	-50.95
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)S1	REAL300017361523	0	34	-1.0	-51.30	309.21	5.12	-46.18
CC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=C21	REAL300017361524	0	43	-1.0	-74.30	350.97	5.81	-68.49
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC(Cl)=C1Br)C1CC1	REAL300017361525	0	32	-1.0	-39.76	302.86	5.52	-34.24
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1)C1CC1	REAL300017361526	0	32	-1.0	-49.39	307.58	5.87	-43.52
COC1=CC(C)=CC(C)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361527	0	42	-1.0	-58.18	341.31	6.06	-52.12
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1C#N	REAL300017361528	0	36	-1.0	-52.06	311.41	5.69	-46.37
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1F	REAL300017361529	0	38	-1.0	-52.21	330.77	5.49	-46.72
COC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361530	0	36	-1.0	-56.60	306.45	4.45	-52.15
COC1=CC=C(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361531	0	39	-1.0	-57.67	321.22	4.48	-53.19
N#CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1Br	REAL300017361532	0	33	-1.0	-49.81	311.96	5.69	-44.12
COC1=CC(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1Cl	REAL300017361533	0	39	-1.0	-54.67	338.28	4.85	-49.82
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)S1	REAL300017361534	0	38	-1.0	-39.83	347.26	5.28	-34.55
CC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1F	REAL300017361535	0	39	-1.0	-56.01	334.02	3.79	-52.22
COC1=CC(Cl)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1OC	REAL300017361536	0	40	-1.0	-42.08	343.43	4.11	-37.97
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1)C1CC1	REAL300017361537	0	36	-1.0	-52.99	316.92	4.45	-48.54
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1)C1CC1	REAL300017361538	0	35	-1.0	-51.15	315.78	5.86	-45.29
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C	REAL300017361539	0	43	-1.0	-57.28	364.36	1.75	-55.53
CCOC(=O)C1=CC2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=CC=C2S1	REAL300017361540	0	44	-1.0	-53.57	386.09	7.85	-45.72
N#CCC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361541	0	36	-1.0	-62.61	311.05	6.21	-56.40
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(Br)=C1	REAL300017361542	0	36	-1.0	-41.72	314.94	4.33	-37.39
CS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=N1	REAL300017361543	0	37	-1.0	-59.66	329.13	0.35	-59.31
CC1=CC2=C(C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1)OCO2	REAL300017361544	0	38	-1.0	-54.77	317.71	3.84	-50.93
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361545	0	38	-1.0	-52.23	315.67	5.30	-46.93
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1Cl)C1CC1	REAL300017361546	0	32	-1.0	-37.78	301.48	5.42	-32.36
CC1=CC(F)=CC(C)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361547	0	38	-1.0	-49.11	310.58	5.86	-43.25
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1Br)C1CC1	REAL300017361548	0	32	-1.0	-36.61	302.20	5.55	-31.06
COC1=CC2=C(C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1)OCC(=O)N2	REAL300017361549	0	42	-1.0	-58.13	340.33	1.14	-56.99
N#CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)S1	REAL300017361550	0	30	-1.0	-52.36	280.63	4.65	-47.71
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC2=NSN=C21)C1CC1	REAL300017361551	0	33	-1.0	-58.83	290.75	2.54	-56.29
COC1=CN=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361552	0	35	-1.0	-53.30	296.82	2.20	-51.10
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC(Br)=C1F)C1CC1	REAL300017361553	0	32	-1.0	-57.79	286.22	5.21	-52.58
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1OC	REAL300017361554	0	42	-1.0	-53.91	354.03	5.50	-48.41
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361555	0	36	-1.0	-57.72	322.71	2.09	-55.63
CCOC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361556	0	39	-1.0	-55.26	320.16	5.27	-49.99
CC1(C)CC2=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=C2O1	REAL300017361557	0	43	-1.0	-60.84	339.08	5.32	-55.52
N#CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1C(F)(F)F	REAL300017361558	0	36	-1.0	-52.97	328.11	5.99	-46.98
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl)C1CC1	REAL300017361559	0	34	-2.0	-100.31	325.63	5.85	-94.46
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361560	0	38	-2.0	-109.73	318.03	4.47	-105.26
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1)C1CC1	REAL300017361561	0	35	-2.0	-104.81	308.72	3.42	-101.39
O=C([O-])C=CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361562	0	38	-2.0	-101.58	328.74	6.91	-94.67
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br)C1CC1	REAL300017361563	0	34	-2.0	-99.42	313.86	5.60	-93.82
O=C([O-])CCC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361564	0	40	-2.0	-99.92	343.48	6.95	-92.97
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F)C1CC1	REAL300017361565	0	34	-2.0	-103.91	294.89	5.20	-98.71
O=C([O-])CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361566	0	37	-2.0	-102.85	322.08	6.15	-96.70
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C(=O)[O-]	REAL300017361567	0	38	-2.0	-121.78	327.21	5.43	-116.35
O=C([O-])COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361568	0	38	-2.0	-99.04	330.98	5.65	-93.39
O=C([O-])COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1F	REAL300017361569	0	38	-2.0	-98.57	337.21	5.71	-92.86
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F)C1CC1	REAL300017361570	0	34	-2.0	-99.01	294.86	5.21	-93.80
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1)C1CC1	REAL300017361571	0	34	-2.0	-96.25	312.41	5.76	-90.49
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361572	0	37	-2.0	-116.06	313.61	5.78	-110.28
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361573	0	42	-2.0	-99.19	363.65	6.77	-92.42
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C1CC1	REAL300017361574	0	34	-2.0	-97.61	300.27	5.21	-92.40
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C1CC1	REAL300017361574	1	33	-3.0	-185.87	316.35	5.00	-180.87
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC(C(=O)[O-])=C1C	REAL300017361575	0	40	-2.0	-105.12	333.43	6.40	-98.72
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CC1	REAL300017361576	0	36	-2.0	-100.58	328.81	6.03	-94.55
COC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C(Cl)C=C1C(=O)[O-]	REAL300017361577	0	38	-2.0	-110.54	340.37	5.53	-105.01
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1)C1CC1	REAL300017361578	0	34	-2.0	-95.68	316.15	5.85	-89.83
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC(C(=O)[O-])=C1F	REAL300017361579	0	37	-2.0	-115.63	325.45	6.01	-109.62
CC1=CC(F)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C(=O)[O-]	REAL300017361580	0	37	-2.0	-103.90	310.06	5.69	-98.21
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1Cl	REAL300017361581	0	37	-2.0	-104.59	331.84	6.05	-98.54
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC(C(=O)[O-])=C1Cl	REAL300017361582	0	37	-2.0	-113.43	331.84	6.32	-107.11
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361583	0	37	-2.0	-94.53	332.06	6.00	-88.53
COC1=CC(Cl)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C(=O)[O-]	REAL300017361584	0	38	-2.0	-108.69	340.38	5.52	-103.17
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F)C1CC1	REAL300017361585	0	38	-2.0	-95.94	330.42	4.84	-91.10
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-])C1CC1	REAL300017361586	0	36	-2.0	-92.52	322.31	6.36	-86.16
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])S1)C1CC1	REAL300017361587	0	31	-2.0	-101.58	291.90	4.47	-97.11
O=C([O-])CC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361588	0	37	-2.0	-106.08	319.44	6.38	-99.70
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1)C1CC1	REAL300017361589	0	36	-2.0	-116.81	326.25	6.40	-110.41
CC1=CC(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(C)=C1CC(=O)[O-]	REAL300017361590	0	46	-2.0	-105.95	367.44	7.87	-98.08
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-])C1CC1	REAL300017361591	0	36	-2.0	-108.43	329.60	6.59	-101.84
CC(C)(C)C1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C(C(=O)[O-])S1	REAL300017361592	0	43	-2.0	-111.09	349.66	6.97	-104.12
CC1=C(Cl)C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C(=O)[O-]	REAL300017361593	0	37	-2.0	-108.69	334.38	6.44	-102.25
CC1=C(F)C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C(=O)[O-]	REAL300017361594	0	37	-2.0	-107.22	325.85	6.08	-101.14
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1)C1CC1	REAL300017361595	0	40	-2.0	-122.52	341.03	7.49	-115.03
N#CC1=C(Cl)C=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361596	0	33	-1.0	-42.83	304.93	4.97	-37.86
CC1=CC=C(C#N)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361597	0	36	-1.0	-56.87	312.50	5.57	-51.30
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C(=O)N(C)C	REAL300017361598	0	46	-1.0	-58.29	371.93	4.32	-53.97
CC1CC2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=CC(Cl)=C2O1	REAL300017361599	0	40	-1.0	-54.55	345.23	5.92	-48.63
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1[N+](=O)[O-]	REAL300017361600	0	37	-1.0	-49.98	316.32	5.97	-44.01
CC1=CC=C(Br)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361601	0	35	-1.0	-40.31	309.44	5.74	-34.57
COC(=O)C1=COC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361602	0	35	-1.0	-55.56	311.58	3.64	-51.92
COC(=O)C1=COC(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361602	1	34	-2.0	-121.43	315.80	3.07	-118.36
COC1=CC=CC=C1N1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=N1	REAL300017361603	0	43	-1.0	-58.49	358.95	5.50	-52.99
O=C([O-])C[C@H](NS(=O)(=O)C1=CN=C2C=CSC2=C1)C1CC1	REAL300017361604	0	34	-1.0	-52.95	303.46	4.25	-48.70
CC(=O)N(C)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361605	0	42	-1.0	-63.22	349.54	5.46	-57.76
COC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)SC=C1	REAL300017361606	0	33	-1.0	-44.19	291.36	3.19	-41.00
CC(=O)NC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1C	REAL300017361607	0	42	-1.0	-68.66	346.61	4.56	-64.10
O=C([O-])C[C@H](NS(=O)(=O)CCCC(F)(F)F)C1CC1	REAL300017361608	0	34	-1.0	-58.99	300.96	4.01	-54.98
O=C([O-])C[C@H](NS(=O)(=O)CC1=NOC2=CC=CC=C21)C1CC1	REAL300017361609	0	37	-1.0	-62.94	323.09	4.43	-58.51
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2)C1CC1	REAL300017361610	0	38	-1.0	-57.44	323.41	1.80	-55.64
CN1CCCC2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=C21	REAL300017361611	0	44	-1.0	-57.41	346.56	5.33	-52.08
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1)C1CC1	REAL300017361612	0	34	-1.0	-50.88	306.14	3.98	-46.90
CC1=CC=C(Cl)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361613	0	35	-1.0	-40.75	306.16	5.58	-35.17
COC1=CC=CC(OC)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361614	0	40	-1.0	-62.82	331.67	4.83	-57.99
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CN=C1Cl	REAL300017361615	0	34	-1.0	-49.36	299.40	4.24	-45.12
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1)C1CC1	REAL300017361616	0	38	-1.0	-55.85	320.22	4.10	-51.75
O=C([O-])C[C@H](NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1)C1CC1	REAL300017361617	0	31	-1.0	-54.57	292.64	4.53	-50.04
CC(C)(C)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)S1	REAL300017361618	0	41	-1.0	-55.24	341.12	6.75	-48.49
CC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1C#N	REAL300017361619	0	36	-1.0	-59.48	314.26	5.06	-54.42
COC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC(OC)=C1	REAL300017361620	0	40	-1.0	-57.07	330.44	3.41	-53.66
N#CC1=CC=C(Cl)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361621	0	33	-1.0	-36.56	303.14	5.27	-31.29
CN1C=NC2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=CC=C21	REAL300017361622	0	38	-1.0	-59.71	320.42	6.14	-53.57
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C2=NC=CC=C2C=C1	REAL300017361623	0	40	-1.0	-63.78	326.17	5.97	-57.81
CCC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1CC	REAL300017361624	0	44	-1.0	-55.81	348.48	7.36	-48.45
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361625	0	40	-1.0	-47.20	333.60	6.55	-40.65
CC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1Cl	REAL300017361626	0	35	-1.0	-40.93	303.49	5.49	-35.44
COC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C(C)O1	REAL300017361627	0	38	-1.0	-54.90	336.68	3.82	-51.08
CC1=C(C)SC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361628	0	35	-1.0	-55.84	304.92	5.22	-50.62
CC1=CC=CC(F)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361629	0	35	-1.0	-55.97	293.69	5.09	-50.88
NC1=NC=C(Cl)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361630	0	33	-1.0	-38.88	289.96	1.96	-36.92
CCC1=NC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)S1	REAL300017361631	0	34	-1.0	-52.79	301.16	3.34	-49.45
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1)C1CC1	REAL300017361632	0	38	-1.0	-61.82	332.23	5.97	-55.85
COC(=O)C1=NSC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361633	0	34	-1.0	-45.98	301.53	3.01	-42.97
COC(=O)C1=C(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C2CC2)SC=N1	REAL300017361634	0	33	-2.0	-124.03	316.36	2.09	-121.94
COC(=O)C1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)SC=N1	REAL300017361634	1	34	-1.0	-63.47	291.33	2.42	-61.05
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC(C)=C1F	REAL300017361635	0	38	-1.0	-50.45	325.55	5.64	-44.81
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1)C1CC1	REAL300017361636	0	40	-1.0	-62.69	328.41	3.50	-59.19
O=C([O-])C[C@H](NS(=O)(=O)N1CCC2(CC1)OCCO2)C1CC1	REAL300017361637	0	43	-1.0	-54.09	343.38	2.48	-51.61
COC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CN1C	REAL300017361638	0	39	-1.0	-61.88	332.11	4.85	-57.03
O=C([O-])C[C@H](NS(=O)(=O)C1=CN=CC(Cl)=C1)C1CC1	REAL300017361639	0	31	-1.0	-50.05	283.99	3.43	-46.62
CC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1F	REAL300017361640	0	35	-1.0	-59.69	285.87	5.25	-54.44
CC(C)C(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361641	0	43	-1.0	-53.92	353.91	6.64	-47.28
O=C([O-])C[C@H](NS(=O)(=O)CC1=CC(Cl)=CC=C1F)C1CC1	REAL300017361642	0	35	-1.0	-56.78	321.78	5.62	-51.16
O=C([O-])C[C@H](NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1)C1CC1	REAL300017361643	0	35	-1.0	-57.44	322.33	5.65	-51.79
O=C([O-])C[C@H](NS(=O)(=O)C1=C(F)C=CC=C1Cl)C1CC1	REAL300017361644	0	32	-1.0	-60.12	288.61	5.52	-54.60
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1Cl)C1CC1	REAL300017361644	1	31	-2.0	-130.73	292.20	5.10	-125.63
CC1=CC(F)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361645	0	35	-1.0	-54.62	299.94	5.52	-49.10
COC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CN=C1Cl	REAL300017361646	0	35	-1.0	-48.50	309.61	2.99	-45.51
N#CC1=CC=C(F)C(CS(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361647	0	36	-1.0	-59.33	325.91	5.50	-53.83
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=N1	REAL300017361648	0	37	-1.0	-51.98	322.17	3.57	-48.41
O=C([O-])C[C@H](NS(=O)(=O)C1=C(Cl)C=CN=C1Cl)C1CC1	REAL300017361649	0	31	-1.0	-54.48	287.10	4.04	-50.44
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl)C1CC1	REAL300017361649	1	30	-2.0	-120.39	294.86	3.76	-116.63
COCC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361650	0	39	-1.0	-55.93	326.50	4.54	-51.39
COC1=CC(C#N)=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361651	0	37	-1.0	-55.32	310.48	4.31	-51.01
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361652	0	38	-1.0	-53.00	343.68	5.96	-47.04
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2)C1CC1	REAL300017361653	0	35	-1.0	-37.11	314.10	2.40	-34.71
CCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=N1	REAL300017361654	0	38	-1.0	-52.09	321.39	2.37	-49.72
CS(=O)(=O)CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361655	0	41	-1.0	-68.40	356.48	3.01	-65.39
CC(=O)NC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1F	REAL300017361656	0	39	-1.0	-60.04	334.03	3.79	-56.25
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=C21	REAL300017361657	0	46	-1.0	-72.92	362.67	6.34	-66.58
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC2=C1OCO2)C1CC1	REAL300017361658	0	35	-1.0	-55.97	304.06	2.92	-53.05
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361659	0	38	-1.0	-50.64	330.70	6.14	-44.50
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361660	0	42	-1.0	-66.33	350.43	1.45	-64.88
CC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=C2CC1	REAL300017361661	0	49	-1.0	-64.11	385.29	6.76	-57.35
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C(F)(F)F	REAL300017361662	0	41	-1.0	-51.70	356.39	6.27	-45.43
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361663	0	41	-1.0	-40.52	342.64	6.81	-33.71
O=C([O-])C[C@H](NS(=O)(=O)C1=CSC2=CC=CC=C21)C1CC1	REAL300017361664	0	35	-1.0	-53.41	313.83	5.59	-47.82
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F)C1CC1	REAL300017361665	0	35	-1.0	-53.18	317.53	6.25	-46.93
COCCNC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361666	0	46	-1.0	-60.93	380.36	3.25	-57.68
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361667	0	45	-1.0	-61.38	366.24	5.49	-55.89
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1C	REAL300017361668	0	44	-1.0	-55.50	364.58	6.89	-48.61
CCOC(=O)CC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361669	0	44	-1.0	-61.33	370.26	7.16	-54.17
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1OC	REAL300017361670	0	43	-1.0	-55.95	372.73	4.04	-51.91
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C(F)C=C1C	REAL300017361671	0	44	-1.0	-55.33	359.73	6.76	-48.57
O=C([O-])C[C@H](NS(=O)(=O)CCC1=CC=CC(Cl)=C1)C1CC1	REAL300017361672	0	38	-1.0	-55.47	337.97	6.38	-49.09
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361673	0	41	-1.0	-59.15	343.07	6.22	-52.93
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1)C1CC1	REAL300017361674	0	42	-1.0	-56.18	345.65	8.22	-47.96
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361675	0	46	-1.0	-55.95	390.57	2.60	-53.35
O=C([O-])C[C@H](NS(=O)(=O)CC1=CC=CC=C1Br)C1CC1	REAL300017361676	0	35	-1.0	-56.51	316.53	5.65	-50.86
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CN1C	REAL300017361677	0	44	-1.0	-54.57	380.47	5.52	-49.05
O=C([O-])C[C@H](NS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F)C1CC1	REAL300017361678	0	36	-1.0	-58.39	325.86	5.18	-53.21
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C(F)F)C=C1)C1CC1	REAL300017361679	0	35	-1.0	-53.77	303.61	5.67	-48.10
CC1=NC(Cl)=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361680	0	34	-1.0	-48.88	303.88	3.74	-45.14
CC1=NC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C(Br)N1C	REAL300017361681	0	35	-1.0	-57.86	310.96	4.06	-53.80
CC1=NC(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C2CC2)=C(Br)N1C	REAL300017361681	1	34	-2.0	-129.37	316.53	3.77	-125.60
O=C([O-])C[C@H](NS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1)C1CC1	REAL300017361682	0	33	-1.0	-48.32	294.81	3.61	-44.71
COC(=O)C(C)(C)CS(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361683	0	40	-1.0	-53.05	324.91	4.30	-48.75
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361684	0	45	-1.0	-61.18	361.93	5.93	-55.25
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(F)=C1	REAL300017361685	0	38	-1.0	-56.82	320.35	5.26	-51.56
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361686	0	43	-1.0	-57.43	359.74	3.43	-54.00
CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C(=O)OC(C)C	REAL300017361687	0	47	-1.0	-55.76	384.82	7.60	-48.16
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361688	0	44	-1.0	-57.87	375.11	4.02	-53.85
COC(=O)C1(CS(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)CCCC1	REAL300017361689	0	44	-1.0	-63.68	350.35	5.48	-58.20
COCC1=CC(Cl)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361690	0	39	-1.0	-54.84	343.98	5.03	-49.81
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1C(F)(F)F	REAL300017361691	0	38	-1.0	-50.94	325.86	6.32	-44.62
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C1CC1	REAL300017361692	0	43	-1.0	-52.24	377.79	8.20	-44.04
COC(=O)CC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361693	0	41	-1.0	-61.31	345.76	6.48	-54.83
O=C([O-])C[C@H](NS(=O)(=O)CC12CCC(CC1)C2)C1CC1	REAL300017361694	0	42	-1.0	-58.12	324.33	5.75	-52.37
O=C([O-])C[C@H](NS(=O)(=O)CCC1=CC=CC=C1Br)C1CC1	REAL300017361695	0	38	-1.0	-57.08	337.43	6.31	-50.77
COC(=O)C1(CS(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)CCC1	REAL300017361696	0	41	-1.0	-63.76	338.61	4.76	-59.00
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)S1)C1CC1	REAL300017361697	0	32	-1.0	-51.70	303.66	4.97	-46.73
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361698	0	45	-1.0	-61.08	382.00	5.17	-55.91
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361699	0	48	-1.0	-60.83	403.87	6.10	-54.73
COC(=O)C1(CS(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)CCCCC1	REAL300017361700	0	47	-1.0	-62.96	362.64	5.88	-57.08
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361701	0	40	-1.0	-60.74	348.16	5.31	-55.43
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C2CC2)=N1	REAL300017361702	0	33	-2.0	-140.09	303.20	3.28	-136.81
CN1C=C([N+](=O)[O-])C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=N1	REAL300017361702	1	34	-1.0	-64.96	293.12	3.21	-61.75
O=C([O-])C[C@H](NS(=O)(=O)C1=CNC2=CC=CC=C21)C1CC1	REAL300017361703	0	36	-1.0	-58.57	298.83	3.63	-54.94
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1)=C2	REAL300017361704	0	45	-1.0	-59.49	371.27	8.64	-50.85
O=C([O-])C[C@H](NS(=O)(=O)CC1=CC=CC(Cl)=C1Br)C1CC1	REAL300017361705	0	35	-1.0	-57.78	331.28	6.10	-51.68
O=C([O-])C[C@H](NS(=O)(=O)CC1=CC=CC(F)=C1Br)C1CC1	REAL300017361706	0	35	-1.0	-58.60	322.16	5.69	-52.91
COC1=CC=C(Br)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1F	REAL300017361707	0	36	-1.0	-61.78	316.44	5.20	-56.58
COC1=CC=C(Br)C(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C2CC2)=C1F	REAL300017361707	1	35	-2.0	-134.47	325.09	4.55	-129.92
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361708	0	42	-1.0	-56.76	350.56	6.69	-50.07
CC(C)(CCS(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1)C1CC1	REAL300017361709	0	44	-1.0	-56.47	340.27	5.81	-50.66
O=C([O-])C[C@H](NS(=O)(=O)C=CC1=CC=CC=C1Cl)C1CC1	REAL300017361710	0	36	-1.0	-56.00	319.02	6.57	-49.43
O=C([O-])C[C@H](NS(=O)(=O)CCCC1=CC=CC=C1)C1CC1	REAL300017361711	0	41	-1.0	-58.46	342.74	6.65	-51.81
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C1CC1	REAL300017361712	0	34	-2.0	-96.28	304.84	5.24	-91.04
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C1CC1	REAL300017361712	1	33	-3.0	-181.63	320.55	5.01	-176.62
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C(C(N)=O)O1	REAL300017361713	0	36	-1.0	-58.58	318.35	-0.13	-58.71
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1OC	REAL300017361714	0	45	-2.0	-107.38	385.94	5.45	-101.93
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361715	0	38	-2.0	-99.11	318.10	4.48	-94.63
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F)C1CC1	REAL300017361716	0	34	-2.0	-116.05	292.20	5.13	-110.92
CCCC1=CC=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361717	0	41	-1.0	-55.74	330.06	6.77	-48.97
O=C([O-])C[C@H](NS(=O)(=O)CC1=NOC2=C1CCCC2)C1CC1	REAL300017361718	0	41	-1.0	-59.14	338.12	5.09	-54.05
O=C([O-])C[C@H](NS(=O)(=O)C1=CSC=C1C(F)F)C1CC1	REAL300017361719	0	32	-1.0	-58.85	290.10	4.47	-54.38
O=C([O-])C[C@H](NS(=O)(=O)CCC1=CC=CC(F)=C1)C1CC1	REAL300017361720	0	38	-1.0	-55.98	327.65	5.94	-50.04
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361721	0	48	-1.0	-53.38	392.48	7.05	-46.33
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC2=CC=NC=C21)C1CC1	REAL300017361722	0	37	-1.0	-57.73	313.21	4.80	-52.93
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=CC=C21	REAL300017361723	0	52	-1.0	-61.92	399.13	7.27	-54.65
COC(=O)C1=CN(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361724	0	39	-1.0	-54.37	333.05	4.26	-50.11
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=C21	REAL300017361725	0	46	-1.0	-55.59	366.36	4.86	-50.73
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1)C1CC1	REAL300017361726	0	47	-1.0	-67.40	382.80	7.44	-59.96
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=C21	REAL300017361727	0	46	-1.0	-67.74	372.27	6.75	-60.99
O=C([O-])C[C@H](NS(=O)(=O)C1=CN(C2CCC2)N=C1)C1CC1	REAL300017361728	0	39	-1.0	-55.05	321.10	4.42	-50.63
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=NN1C1CCC1)C1CC1	REAL300017361729	0	39	-1.0	-41.94	320.12	3.88	-38.06
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=NN1CC1CCC1)C1CC1	REAL300017361730	0	42	-1.0	-49.53	347.93	4.88	-44.65
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1)C1CC1	REAL300017361731	0	36	-3.0	-177.36	328.35	5.91	-171.45
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361732	0	38	-2.0	-102.52	334.62	3.94	-98.58
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-])C1CC1	REAL300017361733	0	34	-3.0	-201.16	304.49	4.18	-196.98
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O)C1CC1	REAL300017361733	1	35	-2.0	-109.95	314.86	2.58	-107.37
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1)C1CC1	REAL300017361734	0	33	-2.0	-109.37	296.79	3.41	-105.96
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(C(=O)[O-])=NN1	REAL300017361735	0	34	-2.0	-127.21	296.30	2.61	-124.60
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361736	0	37	-2.0	-113.02	324.64	5.79	-107.23
O=C([O-])C[C@H](NS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1)C1CC1	REAL300017361737	0	31	-2.0	-102.80	297.87	3.93	-98.87
O=C([O-])C[C@H](NS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1)C1CC1	REAL300017361738	0	38	-1.0	-54.22	338.00	5.67	-48.55
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C2NC(=O)COC2=C1)C1CC1	REAL300017361739	0	38	-1.0	-54.44	322.16	2.02	-52.42
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=C(Br)C=CO1)C1CC1	REAL300017361740	0	28	-2.0	-122.38	277.89	3.00	-119.38
O=C([O-])C[C@H](NS(=O)(=O)C1=C(Br)C=CO1)C1CC1	REAL300017361740	1	29	-1.0	-41.24	272.05	3.38	-37.86
O=C([O-])C[C@H](NS(=O)(=O)C1=CN=C2CCCCN12)C1CC1	REAL300017361741	0	39	-1.0	-52.46	317.83	4.21	-48.25
COC1=C(F)C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1F	REAL300017361742	0	36	-1.0	-49.19	314.69	4.60	-44.59
COC1=CC(F)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1F	REAL300017361743	0	36	-1.0	-54.72	301.32	3.98	-50.74
CCCCCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C(C)C	REAL300017361744	0	57	-1.0	-53.40	445.89	9.42	-43.98
COC1=CC(C(C)C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C	REAL300017361745	0	48	-1.0	-55.94	378.40	6.34	-49.60
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361746	0	42	-1.0	-57.30	351.91	5.68	-51.62
CCOCCOC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C(C)C	REAL300017361747	0	55	-1.0	-55.86	436.89	7.27	-48.59
CC1=CSC(C)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361748	0	35	-1.0	-50.52	300.11	4.93	-45.59
CC1CC2=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=C2O1	REAL300017361749	0	40	-1.0	-59.52	335.23	4.87	-54.65
CC(C)(C)C1=NC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)S1	REAL300017361750	0	40	-1.0	-52.92	339.83	4.42	-48.50
N#CC1(C2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=C2)CC1	REAL300017361751	0	40	-1.0	-57.75	337.04	7.25	-50.50
COC1=C(F)C=CC(F)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361752	0	36	-1.0	-55.93	315.98	4.91	-51.02
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-][C@@H](CC(=O)[O-])C1CC1	REAL300017361752	1	35	-2.0	-121.70	311.80	4.84	-116.86
CC1=C(Br)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C(C)S1	REAL300017361753	0	35	-1.0	-52.95	320.23	5.62	-47.33
CC1=CC(Cl)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(Br)=C1	REAL300017361754	0	35	-1.0	-54.09	316.93	6.72	-47.37
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=C21	REAL300017361755	0	49	-1.0	-72.88	381.73	6.89	-65.99
O=C([O-])C[C@H](NS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2)C1CC1	REAL300017361756	0	38	-1.0	-57.31	331.31	4.93	-52.38
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=C21	REAL300017361757	0	46	-1.0	-73.13	371.48	6.40	-66.73
O=C([O-])C[C@H](NS(=O)(=O)C1=CSC=C1Cl)C1CC1	REAL300017361758	0	29	-1.0	-39.04	274.64	3.78	-35.26
CN1N=C(Br)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361759	0	32	-1.0	-40.65	294.91	2.11	-38.54
O=C([O-])C[C@H](NS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1)C1CC1	REAL300017361760	0	34	-1.0	-49.35	305.57	3.95	-45.40
CC1=NN2C=CC=NC2=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361761	0	37	-1.0	-63.67	319.23	3.91	-59.76
O=C([O-])C[C@H](NS(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1)C1CC1	REAL300017361762	0	41	-1.0	-54.97	325.60	4.44	-50.53
O=C([O-])C[C@H](NS(=O)(=O)C1=CNC2=CC(Br)=CC=C12)C1CC1	REAL300017361763	0	36	-1.0	-55.89	320.12	4.23	-51.66
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=NON=C2C=C1)C1CC1	REAL300017361764	0	33	-1.0	-48.19	287.09	3.58	-44.61
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2S1)C1CC1	REAL300017361765	0	35	-1.0	-56.47	310.28	6.25	-50.22
O=C([O-])C[C@H](NS(=O)(=O)C1=CNC2=C(Br)C=CC=C12)C1CC1	REAL300017361766	0	36	-1.0	-54.75	320.18	4.23	-50.52
O=C([O-])C[C@H](NS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12)C1CC1	REAL300017361767	0	35	-1.0	-64.30	323.27	3.99	-60.31
CN1N=C(C2CC2)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361768	0	39	-1.0	-49.83	330.45	3.99	-45.84
CC1=CC(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(C)=C1F	REAL300017361769	0	41	-1.0	-51.86	330.74	6.55	-45.31
COC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1OC	REAL300017361770	0	40	-1.0	-54.36	321.06	3.98	-50.38
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1)C1CC1	REAL300017361771	0	41	-1.0	-62.95	339.78	2.03	-60.92
N#CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1Br	REAL300017361772	0	33	-1.0	-49.88	311.98	5.70	-44.18
O=C([O-])C[C@H](NS(=O)(=O)C1=COC2=CC=CC=C21)C1CC1	REAL300017361773	0	35	-1.0	-55.10	295.13	3.94	-51.16
COC1=CC=C(F)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1OC	REAL300017361774	0	40	-1.0	-57.46	336.99	4.61	-52.85
COC(=O)C1=C(Br)OC(S(=O)(=O)[N-][C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361775	0	34	-2.0	-119.87	325.31	4.31	-115.56
COC(=O)C1=C(Br)OC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361775	1	35	-1.0	-51.72	330.32	4.27	-47.45
CN1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(C2CCCC2)=N1	REAL300017361776	0	45	-1.0	-53.97	366.28	5.13	-48.84
N#CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C2=CC=CC=C2S1	REAL300017361777	0	36	-1.0	-55.96	322.57	5.87	-50.09
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1)C1CC1	REAL300017361778	0	38	-2.0	-111.70	343.70	5.91	-105.79
CN1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(C2CC2)=N1	REAL300017361779	0	39	-1.0	-54.45	332.57	4.20	-50.25
O=C([O-])C[C@H](NC(=O)CC1=C(Cl)C=CC=C1Cl)C1CC1	REAL300017361780	0	34	-1.0	-48.68	312.81	8.36	-40.32
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(OC(F)F)C=C1)C1CC1	REAL300017361781	0	36	-1.0	-56.32	310.68	4.38	-51.94
O=C([O-])C[C@H](NS(=O)(=O)C1=CNC2=CC=C(Br)C=C12)C1CC1	REAL300017361782	0	36	-1.0	-59.14	320.17	4.24	-54.90
O=C([O-])C[C@H](NS(=O)(=O)C1=C(F)C=CC2=C1OCO2)C1CC1	REAL300017361783	0	35	-1.0	-60.37	304.60	3.39	-56.98
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2)C1CC1	REAL300017361783	1	34	-2.0	-134.33	305.33	3.50	-130.83
CN1N=NC2=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=CC=C21	REAL300017361784	0	37	-1.0	-66.10	311.73	2.60	-63.50
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-])C1CC1	REAL300017361785	0	32	-2.0	-104.34	298.93	4.70	-99.64
CC1=CC(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1Br	REAL300017361786	0	38	-1.0	-55.01	338.19	6.64	-48.37
CC1(C)CCCN(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C1	REAL300017361787	0	43	-1.0	-54.51	333.90	4.82	-49.69
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1)C1CC1	REAL300017361788	0	38	-1.0	-50.55	345.38	5.39	-45.16
O=C([O-])C[C@H](NS(=O)(=O)C1=C2C=COC2=C(F)C=C1)C1CC1	REAL300017361789	0	35	-1.0	-53.06	310.74	4.67	-48.39
CN1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(C2CCC2)=N1	REAL300017361790	0	42	-1.0	-54.00	349.69	4.60	-49.40
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361791	0	50	-1.0	-56.54	389.20	8.13	-48.41
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1)C1CC1	REAL300017361792	0	38	-1.0	-52.18	340.01	6.92	-45.26
O=C([O-])C[C@H](NS(=O)(=O)C1=C(Cl)SC=C1)C1CC1	REAL300017361793	0	29	-1.0	-38.14	275.21	3.93	-34.21
O=C([O-])C[C@H](NS(=O)(=O)C1=CN(CC2CCC2)N=C1)C1CC1	REAL300017361794	0	42	-1.0	-53.07	345.87	5.40	-47.67
O=C([O-])C[C@H](NS(=O)(=O)C1=C(C2CC2)C=CS1)C1CC1	REAL300017361795	0	36	-1.0	-57.50	309.01	6.00	-51.50
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1)C1CC1	REAL300017361796	0	43	-1.0	-58.61	348.53	6.49	-52.12
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361797	0	45	-1.0	-62.42	361.28	3.21	-59.21
COC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C2=NC=CC=C2C=C1	REAL300017361798	0	41	-1.0	-69.64	343.18	5.59	-64.05
CCCC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361799	0	41	-1.0	-55.43	335.83	7.01	-48.42
COC(=O)C1=NN(C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361800	0	38	-1.0	-48.49	329.22	2.32	-46.17
N#CC1=CC=C(F)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361801	0	33	-1.0	-38.87	295.98	4.63	-34.24
CN1N=C2CCCC2=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361802	0	39	-1.0	-51.74	324.20	3.78	-47.96
O=C([O-])C[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1)C1CC1	REAL300017361803	0	36	-1.0	-48.24	327.89	6.15	-42.09
COC(=O)C1=CC2=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)C=C2C=C1	REAL300017361804	0	44	-1.0	-55.98	372.63	7.67	-48.31
CC(C)(C)N1N=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361805	0	41	-1.0	-53.36	321.48	3.90	-49.46
CC(C)(C)N1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=N1	REAL300017361806	0	41	-1.0	-53.34	336.39	4.48	-48.86
O=C([O-])C[C@H](NS(=O)(=O)C1=CNN=C1C1CCC1)C1CC1	REAL300017361807	0	39	-1.0	-52.72	326.73	3.29	-49.43
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CN=C1C(F)(F)F	REAL300017361808	0	37	-1.0	-48.53	319.68	4.84	-43.69
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1)C1CC1	REAL300017361809	0	35	-1.0	-49.60	317.26	5.84	-43.76
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(CF)C=C1)C1CC1	REAL300017361810	0	35	-1.0	-55.95	299.43	5.62	-50.33
O=C([O-])C[C@H](NS(=O)(=O)C1=C(C(F)(F)F)SC=C1)C1CC1	REAL300017361811	0	32	-1.0	-53.66	302.94	4.96	-48.70
O=C([O-])C[C@H](NS(=O)(=O)C1=CSC(C(F)(F)F)=C1)C1CC1	REAL300017361812	0	32	-1.0	-49.71	302.69	4.92	-44.79
O=C([O-])C[C@H](NS(=O)(=O)N1CCC(F)(F)CC1)C1CC1	REAL300017361813	0	37	-1.0	-51.84	297.61	3.69	-48.15
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1)C1CC1	REAL300017361814	0	35	-1.0	-50.64	323.35	6.22	-44.42
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC=C1C(F)F)C1CC1	REAL300017361815	0	35	-1.0	-61.62	295.93	5.66	-55.96
CCCC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361816	0	43	-1.0	-60.52	353.40	7.09	-53.43
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2CCC1)C1CC1	REAL300017361817	0	43	-1.0	-55.37	345.73	7.31	-48.06
CC1(C)OC(=O)C2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=CC=C21	REAL300017361818	0	42	-1.0	-57.40	351.69	6.48	-50.92
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1)C1CC1	REAL300017361819	0	38	-1.0	-51.93	339.58	5.30	-46.63
O=C([O-])C[C@H](NS(=O)(=O)N1CC2=CC=CC=C2C1)C1CC1	REAL300017361820	0	38	-1.0	-52.62	321.37	4.82	-47.80
N#CC1=CC=C(OC(F)F)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361821	0	37	-1.0	-53.40	316.03	4.44	-48.96
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361822	0	42	-1.0	-52.13	367.65	5.58	-46.55
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1)C1CC1	REAL300017361823	0	41	-1.0	-62.94	346.56	4.73	-58.21
O=C([O-])C[C@H](NS(=O)(=O)C1=CSC=C1C(F)(F)F)C1CC1	REAL300017361824	0	32	-1.0	-53.90	295.15	4.58	-49.32
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC(C2CC2)=C1)C1CC1	REAL300017361825	0	39	-1.0	-55.00	320.66	6.90	-48.10
COC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=CS1	REAL300017361826	0	33	-1.0	-41.43	293.08	2.91	-38.52
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F)C1CC1	REAL300017361827	0	35	-1.0	-53.61	306.39	5.84	-47.77
COC(=O)C1=C(C)SC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361828	0	38	-1.0	-52.49	337.44	5.18	-47.31
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C2CC2)C=C1F)C1CC1	REAL300017361829	0	39	-1.0	-57.74	314.82	6.71	-51.03
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=NN1C1CCCC1)C1CC1	REAL300017361830	0	42	-1.0	-49.42	341.47	4.80	-44.62
CCC(C)N1N=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361831	0	41	-1.0	-50.02	338.46	4.16	-45.86
CNC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361832	0	41	-1.0	-60.36	339.85	2.58	-57.78
CS(=O)(=O)C1=CSC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361833	0	35	-1.0	-59.83	325.25	1.30	-58.53
CN(C1CCCCCC1)S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361834	0	46	-1.0	-53.89	341.34	5.18	-48.71
COC1=CC(F)=C(F)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361835	0	36	-1.0	-52.74	302.28	4.04	-48.70
CN1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(C2CCOCC2)=N1	REAL300017361836	0	46	-1.0	-54.00	373.10	3.27	-50.73
CC(F)(F)C1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361837	0	38	-1.0	-53.32	322.02	6.57	-46.75
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC(OC(F)F)=C1)C1CC1	REAL300017361838	0	36	-1.0	-54.76	310.70	4.39	-50.37
O=C([O-])C[C@H](NS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1)C1CC1	REAL300017361839	0	47	-1.0	-55.99	370.14	6.77	-49.22
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)S1	REAL300017361840	0	33	-1.0	-54.17	295.07	3.27	-50.90
CC1=CC(C)=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C2=NC=CC=C12	REAL300017361841	0	43	-1.0	-63.55	344.09	6.49	-57.06
O=C([O-])C[C@H](NS(=O)(=O)N1CCC(C(F)(F)F)CC1)C1CC1	REAL300017361842	0	40	-1.0	-54.82	334.93	4.53	-50.29
O=C([O-])C[C@H](NS(=O)(=O)C1=CN(CCF)N=C1)C1CC1	REAL300017361843	0	35	-1.0	-52.72	304.56	3.46	-49.26
CCOCC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361844	0	42	-1.0	-56.46	345.73	5.73	-50.73
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F)C1CC1	REAL300017361845	0	34	-2.0	-115.48	296.72	5.16	-110.32
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1)C1CC1	REAL300017361846	0	34	-2.0	-106.04	310.76	5.46	-100.58
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361847	0	42	-1.0	-45.48	352.63	5.16	-40.32
O=C([O-])C[C@H](NS(=O)(=O)C1=CN(C2CCCCC2)N=C1)C1CC1	REAL300017361848	0	45	-1.0	-54.33	357.56	5.68	-48.65
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)C1CC1	REAL300017361849	0	43	-1.0	-53.23	361.06	7.69	-45.54
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC=C1CF)C1CC1	REAL300017361850	0	35	-1.0	-58.17	297.14	5.32	-52.85
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC(C)=C1Br	REAL300017361851	0	38	-1.0	-50.82	336.22	6.05	-44.77
CCN1N=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1Cl	REAL300017361852	0	35	-1.0	-39.48	310.97	3.16	-36.32
O=C([O-])C[C@H](NS(=O)(=O)C=CC1=CC=CC=C1Br)C1CC1	REAL300017361853	0	36	-1.0	-55.83	323.04	6.66	-49.17
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1)=C2	REAL300017361854	0	38	-1.0	-52.99	356.27	6.02	-46.97
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F)C1CC1	REAL300017361855	0	31	-2.0	-124.94	305.69	5.20	-119.74
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C1CC1	REAL300017361856	0	34	-1.0	-54.22	301.25	3.73	-50.49
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C1CC1	REAL300017361856	1	33	-2.0	-120.95	317.15	3.59	-117.36
O=C([O-])C[C@H](NS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21)C1CC1	REAL300017361857	0	37	-1.0	-62.90	336.79	5.51	-57.39
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21)C1CC1	REAL300017361858	0	37	-1.0	-58.81	330.21	5.27	-53.54
CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C2=CC=CC=C12	REAL300017361859	0	41	-1.0	-45.92	336.04	7.00	-38.92
COC1=CC=C(Br)C(F)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361860	0	36	-1.0	-60.38	329.86	5.30	-55.08
COC1=CC=C(Br)C(F)=C1S(=O)(=O)[N-][C@@H](CC(=O)[O-])C1CC1	REAL300017361860	1	35	-2.0	-135.32	328.00	5.29	-130.03
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(OCCF)C=C1)C1CC1	REAL300017361861	0	39	-1.0	-56.86	329.37	5.18	-51.68
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=CC=C21	REAL300017361862	0	46	-1.0	-54.02	376.73	6.31	-47.71
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C1CC1	REAL300017361863	0	32	-1.0	-54.13	287.55	5.14	-48.99
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C1CC1	REAL300017361863	1	31	-2.0	-121.59	303.69	4.92	-116.67
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)O1	REAL300017361864	0	38	-1.0	-62.40	335.29	1.19	-61.21
CN1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(C2=CC=CC=C2)=N1	REAL300017361865	0	42	-1.0	-55.81	351.53	5.68	-50.13
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1)C1CC1	REAL300017361866	0	38	-1.0	-57.36	343.64	2.19	-55.17
O=C([O-])C[C@H](NS(=O)(=O)C=CC1=CC=C(F)C=C1)C1CC1	REAL300017361867	0	36	-1.0	-54.35	311.19	6.21	-48.14
O=C([O-])C[C@H](NS(=O)(=O)C=CC1=CC=CC(Br)=C1)C1CC1	REAL300017361868	0	36	-1.0	-54.01	326.07	6.76	-47.25
O=C([O-])C[C@H](NS(=O)(=O)C=CC1=CC=C(Br)C=C1)C1CC1	REAL300017361869	0	36	-1.0	-53.68	326.07	6.77	-46.91
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C2CC2)S1)C1CC1	REAL300017361870	0	36	-1.0	-55.68	314.88	6.11	-49.57
COC(=O)C1CCCCN1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361871	0	43	-1.0	-59.07	332.95	5.39	-53.68
CC1(C)CCC(C)(C)C2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=CC=C21	REAL300017361872	0	54	-1.0	-56.16	400.07	8.94	-47.22
N#CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1[N+](=O)[O-]	REAL300017361873	0	35	-1.0	-51.07	316.90	5.61	-45.46
COC1=CC=C(C=C(C)S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361874	0	43	-1.0	-55.33	348.08	5.12	-50.21
COC(=O)C=CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361875	0	42	-1.0	-56.06	355.49	6.97	-49.09
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=NN1	REAL300017361876	0	38	-1.0	-54.89	332.19	2.72	-52.17
CCOC(=O)C1=N[N-]C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361876	1	37	-2.0	-102.64	328.69	2.53	-100.11
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=N[N-]1	REAL300017361876	1	37	-2.0	-102.61	328.81	2.54	-100.07
COC1=CSC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1OC	REAL300017361877	0	37	-1.0	-41.79	317.41	2.40	-39.39
CC1(C)[C@@H]2CC[C@@]1(C)CN(C(=O)N[C@@H](CC(=O)[O-])C1CC1)C2	REAL300017361878	0	49	-1.0	-48.73	346.99	9.23	-39.50
O=C([O-])C[C@H](NS(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C1CC1	REAL300017361879	0	44	-1.0	-54.51	338.62	4.82	-49.69
CN(CCC1=CC=CC=C1)S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361880	0	43	-1.0	-55.05	357.86	6.23	-48.82
O=C([O-])C[C@H](NC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1)C1CC1	REAL300017361881	0	43	-1.0	-54.75	354.60	11.28	-43.47
O=C([O-])C[C@H](NC(=O)N1CCC(CC2=CC=CC=C2)CC1)C1CC1	REAL300017361882	0	49	-1.0	-49.17	375.55	10.78	-38.39
CC(C)(C)OC(=O)N1CCN(C(=O)N[C@@H](CC(=O)[O-])C2CC2)CC1	REAL300017361883	0	50	-1.0	-49.20	380.17	7.34	-41.86
CN(C(=O)N[C@@H](CC(=O)[O-])C1CC1)C1CCS(=O)(=O)C1	REAL300017361884	0	39	-1.0	-53.15	316.69	3.23	-49.92
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361885	0	51	-1.0	-55.22	394.42	7.82	-47.40
COC(=O)C1CN(C(=O)N[C@@H](CC(=O)[O-])C2CC2)CCO1	REAL300017361886	0	40	-1.0	-49.28	321.80	5.93	-43.35
COC1=C(Br)C=CC(F)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361887	0	36	-1.0	-55.20	328.24	5.43	-49.77
COC1=C(Br)C=CC(F)=C1S(=O)(=O)[N-][C@@H](CC(=O)[O-])C1CC1	REAL300017361887	1	35	-2.0	-120.06	325.96	5.42	-114.64
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F)C1CC1	REAL300017361888	0	36	-1.0	-51.85	316.08	5.14	-46.71
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1)C1CC1	REAL300017361889	0	36	-1.0	-57.03	316.43	4.44	-52.59
CN1N=C2C=CC=CC2=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361890	0	38	-1.0	-51.64	322.96	4.22	-47.42
CN1C=CC2=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C3CC3)=CC=C21	REAL300017361891	0	39	-1.0	-58.18	325.90	6.56	-51.62
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F)C1CC1	REAL300017361892	0	35	-1.0	-54.70	306.63	5.87	-48.83
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1)C1CC1	REAL300017361893	0	41	-1.0	-53.73	350.32	5.30	-48.43
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(Cl)=C(Cl)S1)C1CC1	REAL300017361894	0	29	-1.0	-48.76	296.35	4.91	-43.85
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1)C1CC1	REAL300017361894	1	28	-2.0	-111.53	300.99	4.42	-107.11
CN1N=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1Cl	REAL300017361895	0	32	-1.0	-39.27	289.16	2.29	-36.98
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361896	0	45	-1.0	-52.64	366.67	6.56	-46.08
CC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC2=C1N(C)C(=O)C2(C)C	REAL300017361897	0	49	-1.0	-53.71	396.96	6.21	-47.50
O=C([O-])C[C@H](NS(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21)C1CC1	REAL300017361898	0	35	-1.0	-51.13	334.14	5.68	-45.45
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1)C1CC1	REAL300017361899	0	37	-1.0	-54.86	324.65	5.47	-49.39
COC(=O)[C@@H]1CCCN1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361900	0	40	-1.0	-57.39	325.77	3.57	-53.82
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1)C1CC1	REAL300017361901	0	43	-1.0	-54.81	358.44	7.94	-46.87
CC(F)(F)C1=CC=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361902	0	38	-1.0	-62.66	312.62	6.18	-56.48
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1)C1CC1	REAL300017361903	0	37	-1.0	-53.99	327.01	3.37	-50.62
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(Cl)C2=NSN=C21)C1CC1	REAL300017361904	0	33	-1.0	-55.19	307.78	3.04	-52.15
COCN1N=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361905	0	36	-1.0	-52.52	312.53	0.47	-52.05
CC1=CC(Cl)=NC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361906	0	34	-1.0	-51.01	304.20	3.75	-47.26
C=C(C)COC1=CC=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361907	0	43	-1.0	-55.47	352.14	6.66	-48.81
CCN1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(C2CC2)=N1	REAL300017361908	0	42	-1.0	-53.94	356.39	4.99	-48.95
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C2=NSN=C2C=C1	REAL300017361909	0	36	-1.0	-61.80	316.58	3.68	-58.12
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1)C1CC1	REAL300017361910	0	38	-1.0	-53.66	334.59	7.54	-46.12
CC(=O)OC1CCN(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C1	REAL300017361911	0	40	-1.0	-54.69	338.74	3.53	-51.16
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1)C1CC1	REAL300017361912	0	42	-1.0	-53.60	363.10	8.73	-44.87
CCC1=CC(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=CC=C1Br	REAL300017361913	0	38	-1.0	-51.53	330.49	6.68	-44.85
CC1=NN(C2CCCC2)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361914	0	45	-1.0	-42.92	359.56	5.18	-37.74
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(Cl)=CS1)C1CC1	REAL300017361915	0	29	-1.0	-51.50	279.90	4.31	-47.19
COCCC1=CC=C(OC)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361916	0	46	-1.0	-59.31	366.31	4.43	-54.88
O=C([O-])C[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl)C1CC1	REAL300017361917	0	38	-1.0	-43.61	330.45	7.18	-36.43
CN1N=C2CCOCC2=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361918	0	40	-1.0	-49.70	327.34	1.90	-47.80
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC=C1C1CC1)C1CC1	REAL300017361919	0	39	-1.0	-56.82	320.14	6.48	-50.34
CC1(C)CCN(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)CC1	REAL300017361920	0	43	-1.0	-53.83	333.18	4.50	-49.33
CC(=O)OCC1CCN(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)CC1	REAL300017361921	0	46	-1.0	-58.45	374.61	5.19	-53.26
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361922	0	46	-1.0	-65.23	383.93	4.97	-60.26
O=C([O-])C[C@H](NS(=O)(=O)N1CCN(CC(F)F)CC1)C1CC1	REAL300017361923	0	42	-1.0	-55.85	332.81	2.14	-53.71
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(C)=N1	REAL300017361924	0	38	-1.0	-50.74	319.16	1.79	-48.95
COC1=NC=C(C)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361925	0	38	-1.0	-44.91	318.48	2.36	-42.55
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1)C1CC1	REAL300017361926	0	47	-1.0	-54.47	374.09	5.18	-49.29
COC1=NC=C(Cl)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361927	0	35	-1.0	-41.02	312.64	2.40	-38.62
COC1=NC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C	REAL300017361928	0	38	-1.0	-51.20	316.08	2.44	-48.76
CC(C)CN1C=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=N1	REAL300017361929	0	41	-1.0	-55.96	338.59	4.84	-51.12
CC1=NN(C(C)C)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361930	0	41	-1.0	-53.01	343.00	3.98	-49.03
O=C([O-])C[C@H](NS(=O)(=O)C1=CSC(C(F)(F)F)=N1)C1CC1	REAL300017361931	0	31	-1.0	-51.39	298.88	2.77	-48.62
N#CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)SC=C1	REAL300017361932	0	30	-1.0	-38.63	280.82	3.74	-34.89
O=C([O-])C[C@H](NS(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl)C1CC1	REAL300017361933	0	36	-1.0	-53.43	336.23	7.05	-46.38
CC(C)N1N=CC=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361934	0	38	-1.0	-49.97	320.23	3.53	-46.44
COC(=O)C1=NC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1C	REAL300017361935	0	40	-1.0	-50.20	335.42	4.38	-45.82
N#CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361936	0	35	-1.0	-59.46	314.47	6.09	-53.37
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=NN1CC1CC1)C1CC1	REAL300017361937	0	39	-1.0	-49.84	327.23	4.47	-45.37
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=NN1C1=CC=CC=C1)C1CC1	REAL300017361938	0	39	-1.0	-59.29	327.25	5.75	-53.54
COC1=NOC(CS(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361939	0	35	-1.0	-57.96	307.67	0.66	-57.30
O=C([O-])C[C@H](NS(=O)(=O)N1CCC2=CC=CN=C21)C1CC1	REAL300017361940	0	37	-1.0	-61.43	314.86	4.77	-56.66
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=NN1C(C)C	REAL300017361941	0	41	-1.0	-56.04	341.92	3.99	-52.05
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1)C1CC1	REAL300017361942	0	39	-1.0	-56.02	331.80	6.94	-49.08
O=C([O-])C[C@H](NS(=O)(=O)C1=CN=CC(C(F)F)=C1)C1CC1	REAL300017361943	0	34	-1.0	-56.87	300.70	3.89	-52.98
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C1	REAL300017361944	0	46	-1.0	-53.33	381.17	8.40	-44.93
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1)C1CC1	REAL300017361945	0	39	-1.0	-57.35	332.96	7.04	-50.31
O=C([O-])C[C@H](NC(=O)N1CCC(C(F)(F)F)CC1)C1CC1	REAL300017361946	0	39	-1.0	-47.04	314.81	7.50	-39.54
O=C([O-])C[C@H](NS(=O)(=O)C1=CNC2=CC(Cl)=CC=C12)C1CC1	REAL300017361947	0	36	-1.0	-55.90	315.53	4.13	-51.77
O=C([O-])C[C@H](NC(=O)N1CC=C(Br)CC1)C1CC1	REAL300017361948	0	34	-1.0	-46.32	290.99	7.08	-39.24
O=C([O-])C[C@H](NS(=O)(=O)C1=CC(C(F)F)=CC=C1F)C1CC1	REAL300017361949	0	35	-1.0	-62.23	300.60	5.58	-56.65
CN(C1CCS(=O)(=O)C1)S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361950	0	40	-1.0	-61.50	333.30	0.08	-61.42
O=C([O-])C[C@H](NS(=O)(=O)N1CC2CCC(C1)O2)C1CC1	REAL300017361951	0	39	-1.0	-53.35	308.33	2.57	-50.78
N#CC1CCN(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)CC1	REAL300017361952	0	38	-1.0	-55.94	306.45	3.66	-52.28
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1)C1CC1	REAL300017361953	0	41	-2.0	-100.83	345.39	7.26	-93.57
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=CC=C1C1CC1(F)F)C1CC1	REAL300017361954	0	39	-1.0	-60.85	332.72	6.66	-54.19
CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(Cl)=C1Cl	REAL300017361955	0	35	-1.0	-41.09	318.66	5.96	-35.13
O=C([O-])C[C@H](NS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F)C1CC1	REAL300017361956	0	36	-1.0	-53.12	312.40	4.44	-48.68
O=C([O-])C[C@H](NS(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1)C1CC1	REAL300017361957	0	39	-1.0	-55.70	329.44	5.52	-50.18
O=C([O-])C[C@H]([N-]S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1)C1CC1	REAL300017361957	1	38	-2.0	-127.97	343.88	5.37	-122.60
COC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C(C(F)F)=C1	REAL300017361958	0	39	-1.0	-51.04	328.71	4.91	-46.13
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H](CC(=O)[O-])C1CC1	REAL300017361959	0	38	-1.0	-39.95	336.16	2.70	-37.25
CC1=CC=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C2=NC=CC=C12	REAL300017361960	0	40	-1.0	-62.81	320.77	5.69	-57.12
O=C([O-])C[C@H](NC(=O)N1CC(OCC2=CC=CC=C2)C1)C1CC1	REAL300017361961	0	44	-1.0	-49.73	363.44	7.78	-41.95
CC(C)(C)OC(=O)NC1CN(C(=O)N[C@@H](CC(=O)[O-])C2CC2)C1	REAL300017361962	0	47	-1.0	-52.37	374.27	4.58	-47.79
CC(=O)OCC1CCN(C(=O)N[C@@H](CC(=O)[O-])C2CC2)CC1	REAL300017361963	0	45	-1.0	-51.56	354.55	8.17	-43.39
O=C([O-])C[C@H](NS(=O)(=O)N1CC=C(Br)CC1)C1CC1	REAL300017361964	0	35	-1.0	-38.06	301.07	3.65	-34.41
CCC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C(C(=O)[O-])O1	REAL300017361965	0	37	-2.0	-105.48	330.32	4.75	-100.73
CC1=CC=C(OC(C)C)C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)=C1	REAL300017361966	0	45	-1.0	-59.08	366.86	6.36	-52.72
CC1=C(S(=O)(=O)N[C@@H](CC(=O)[O-])C2CC2)C=C(Cl)S1	REAL300017361967	0	32	-1.0	-52.16	302.92	4.74	-47.42
O=C([O-])C[C@H](NS(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C12)C1CC1	REAL300017361968	0	39	-1.0	-56.04	337.76	4.62	-51.42
O=C([O-])C[C@H](NS(=O)(=O)C1=C2CCCCN2N=C1)C1CC1	REAL300017361969	0	39	-1.0	-55.99	321.39	3.58	-52.41
CCN1C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017361970	0	35	-2.0	-103.06	319.02	4.31	-98.75
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017361971	0	40	-2.0	-125.88	345.11	6.29	-119.59
O=C([O-])C1=CC2=C(CCCC2)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017361972	0	41	-2.0	-122.59	346.31	6.79	-115.80
O=C([O-])C1=CC2=C(CCC2)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017361973	0	38	-2.0	-124.24	333.92	6.00	-118.24
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(F)=CC(Cl)=C1	REAL300017361974	0	29	-1.0	-45.54	285.70	4.12	-41.42
O=C([O-])C1=CC=C(Cl)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017361975	0	31	-2.0	-95.29	288.68	4.04	-91.25
O=C([O-])C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1Cl	REAL300017361976	0	31	-2.0	-123.48	303.53	4.48	-119.00
CC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017361977	0	34	-2.0	-100.89	307.05	4.64	-96.25
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1C	REAL300017361978	0	37	-2.0	-123.63	322.59	5.52	-118.11
O=C([O-])CC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])S1	REAL300017361979	0	31	-2.0	-104.99	305.58	4.04	-100.95
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017361980	0	34	-2.0	-121.74	305.67	4.99	-116.75
O=C([O-])C1=CSC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017361981	0	28	-2.0	-100.29	284.21	3.12	-97.17
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017361982	0	37	-2.0	-121.27	321.60	5.86	-115.41
CN1C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017361983	0	32	-2.0	-102.32	297.65	3.44	-98.88
CC1=C(C(=O)[O-])SC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017361984	0	31	-2.0	-110.67	300.14	3.78	-106.89
CC1=C(C(=O)[O-])C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C(C)O1	REAL300017361985	0	34	-2.0	-137.18	305.41	4.47	-132.71
O=C([O-])C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C(Cl)C=C1F	REAL300017361986	0	31	-2.0	-94.57	291.25	4.02	-90.55
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017361987	0	34	-2.0	-103.85	300.21	4.85	-99.00
CCC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017361988	0	37	-2.0	-128.09	323.99	5.25	-122.84
CC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1C(=O)[O-]	REAL300017361989	0	34	-2.0	-105.69	310.83	4.72	-100.97
O=C([O-])C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(Br)=C1	REAL300017361990	0	31	-2.0	-101.43	307.38	4.84	-96.59
O=C([O-])C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(F)(F)F	REAL300017361991	0	34	-2.0	-101.29	321.11	4.90	-96.39
O=C([O-])[C@H]1C[C@H]1CNC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21	REAL300017361992	0	43	-1.0	-54.48	361.87	9.89	-44.59
NS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017361993	0	34	-1.0	-54.60	316.72	-1.51	-56.11
CC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017361994	0	37	-1.0	-45.74	325.20	5.32	-40.42
CC1=CC([N+](=O)[O-])=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1C	REAL300017361995	0	37	-1.0	-54.84	322.44	5.63	-49.21
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C2OCCOC2=C1	REAL300017361996	0	35	-1.0	-50.20	307.02	2.69	-47.51
CN1C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(=O)N(C)C1=O	REAL300017361997	0	35	-1.0	-49.22	308.17	2.52	-46.70
CN1C=C(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])C(=O)N(C)C1=O	REAL300017361997	1	34	-2.0	-123.31	307.10	2.18	-121.13
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL300017361998	0	32	-1.0	-46.99	294.28	1.03	-45.96
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL300017361999	0	31	-1.0	-51.51	279.01	4.99	-46.52
CCOC1=CC=C(Br)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362000	0	36	-1.0	-50.81	333.12	4.83	-45.98
CC1=CC=C(CS(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1F	REAL300017362311	0	35	-1.0	-47.82	313.03	4.96	-42.86
CC1=C(Br)C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017362312	0	34	-1.0	-51.94	326.33	5.31	-46.63
COC(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC(F)=C1F	REAL300017362313	0	35	-1.0	-48.81	328.18	4.27	-44.54
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017362314	0	41	-1.0	-51.85	345.96	4.94	-46.91
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017362315	0	47	-1.0	-46.71	349.63	5.21	-41.50
CC1=NC2=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=CC=C2C=C1	REAL300017362316	0	37	-1.0	-57.53	323.44	4.70	-52.83
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017362317	0	37	-1.0	-61.68	326.40	5.39	-56.29
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017362318	0	40	-1.0	-52.36	338.72	2.05	-50.31
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362319	0	43	-1.0	-52.28	383.73	4.59	-47.69
N#CC1=CC(F)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1Br	REAL300017362320	0	30	-1.0	-45.71	301.12	4.19	-41.52
N#CC1=CC(F)=C(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])C=C1Br	REAL300017362320	1	29	-2.0	-111.60	305.51	4.08	-107.52
CC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1Cl	REAL300017362321	0	32	-1.0	-47.04	297.06	4.60	-42.44
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017362322	0	35	-1.0	-51.17	310.65	4.52	-46.65
CC1=CSC(C2=CC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C2)=N1	REAL300017362323	0	38	-1.0	-52.31	348.77	5.00	-47.31
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1F	REAL300017362324	0	35	-1.0	-58.36	330.33	4.41	-53.95
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])=C1F	REAL300017362324	1	34	-2.0	-122.40	335.66	4.33	-118.07
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362325	0	38	-1.0	-50.75	333.30	4.51	-46.24
CC1=C(Br)C=CC=C1CS(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362326	0	35	-1.0	-47.46	319.23	5.30	-42.16
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017362327	0	32	-1.0	-48.79	306.17	4.75	-44.04
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017362328	0	29	-1.0	-45.54	300.58	4.67	-40.87
CC1=CC(C(N)=O)=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362329	0	36	-1.0	-52.88	318.50	0.98	-51.90
CCCCCCCCOC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362330	0	54	-1.0	-48.01	442.88	8.46	-39.55
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362331	0	44	-1.0	-52.78	372.41	5.88	-46.90
CCCOC1=CC=C(Br)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362332	0	39	-1.0	-50.44	354.62	5.63	-44.81
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017362333	0	35	-1.0	-48.42	314.20	5.11	-43.31
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CCC1=CC=CC=C1F	REAL300017362334	0	35	-1.0	-53.12	312.41	5.04	-48.08
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017362335	0	35	-1.0	-51.56	319.51	5.37	-46.19
COC1=CC(F)=C(Br)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362336	0	33	-1.0	-40.63	303.54	3.95	-36.68
COC1=CC2=C(C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-])C(=O)NCCC2	REAL300017362337	0	44	-1.0	-49.07	352.43	2.36	-46.71
CC(=O)N1CCC2=C(C=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])S2)C1	REAL300017362338	0	40	-1.0	-54.88	352.36	3.98	-50.90
CC1=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017362339	0	36	-1.0	-50.37	334.29	5.78	-44.59
NC(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C(F)C=C1Br	REAL300017362340	0	33	-1.0	-51.09	311.41	0.70	-50.39
NC(=O)C1=CC(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])=C(F)C=C1Br	REAL300017362340	1	32	-2.0	-113.43	316.74	0.61	-112.82
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017362341	0	32	-1.0	-48.24	309.40	4.88	-43.36
CCC(C)OC1=CC=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362342	0	42	-1.0	-48.16	351.61	5.17	-42.99
CC(CC(F)(F)F)CS(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362343	0	34	-1.0	-47.08	297.79	3.76	-43.32
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017362344	0	36	-1.0	-54.39	329.46	5.33	-49.06
CC1=COC(C2=CC=C(C)C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])=C2)=N1	REAL300017362345	0	41	-1.0	-55.83	354.34	3.51	-52.32
COC1=CC(F)=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362346	0	33	-1.0	-43.94	282.93	3.34	-40.60
COC(=O)C1=C(C)C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])O1	REAL300017362347	0	35	-1.0	-53.63	320.00	2.90	-50.73
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])O1	REAL300017362347	1	34	-2.0	-114.95	316.99	2.50	-112.45
CCC1=NC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CN1CC1CC1	REAL300017362348	0	42	-1.0	-51.38	356.77	5.30	-46.08
CC(=O)N1CC2=CC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C2C1	REAL300017362349	0	40	-1.0	-60.12	345.98	4.02	-56.10
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017362350	0	32	-1.0	-48.03	301.33	3.01	-45.02
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017362351	0	32	-1.0	-61.31	311.05	3.31	-58.00
CCCOC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(C)C	REAL300017362352	0	48	-1.0	-49.86	394.02	6.58	-43.28
CC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017362353	0	37	-1.0	-48.06	325.71	6.01	-42.05
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017362354	0	42	-1.0	-47.84	359.86	5.59	-42.25
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017362355	0	43	-1.0	-47.79	380.05	6.89	-40.90
COC(CS(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-])C1=CC=C(F)C=C1	REAL300017362356	0	39	-1.0	-50.46	345.38	4.23	-46.23
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017362357	0	41	-1.0	-50.33	345.81	4.93	-45.40
COC(=O)NC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1Cl	REAL300017362358	0	37	-1.0	-48.82	343.56	2.38	-46.44
COC(=O)C1=CC=CC2=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=CC=C12	REAL300017362359	0	41	-1.0	-53.83	353.62	6.40	-47.43
COC(=O)NC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C	REAL300017362360	0	40	-1.0	-55.44	347.25	2.62	-52.82
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1(C(F)F)CCCC1	REAL300017362361	0	38	-1.0	-49.42	307.98	4.85	-44.57
CCOC1(CS(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])CCOCC1	REAL300017362362	0	43	-1.0	-48.03	340.14	2.29	-45.74
COC(=O)C1=CC(F)=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1F	REAL300017362363	0	35	-1.0	-58.17	319.99	3.97	-54.20
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])=C1F	REAL300017362363	1	34	-2.0	-121.88	325.33	3.88	-118.00
CC(=O)N1CCC2=CC(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])=C(Cl)C=C21	REAL300017362364	0	40	-1.0	-63.53	339.68	4.55	-58.98
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362365	0	32	-1.0	-47.40	297.82	1.90	-45.50
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017362366	0	40	-1.0	-54.12	363.15	7.63	-46.49
CC1=CC(Br)=C(F)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362367	0	32	-1.0	-48.93	304.24	5.09	-43.84
CC1=CC=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1Br	REAL300017362368	0	32	-1.0	-48.76	296.25	4.82	-43.94
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362369	0	35	-1.0	-51.40	320.23	4.63	-46.77
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017362370	0	37	-1.0	-51.66	320.51	1.27	-50.39
COC1=CC(Br)=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362371	0	33	-1.0	-48.45	313.36	3.46	-44.99
COC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017362372	0	35	-1.0	-48.84	318.08	4.29	-44.55
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362373	0	35	-1.0	-50.88	315.09	5.40	-45.48
COCCN1C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=N1	REAL300017362374	0	36	-1.0	-52.76	321.33	1.12	-51.64
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362375	0	42	-1.0	-46.37	352.62	5.00	-41.37
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017362376	0	36	-1.0	-50.69	326.90	4.08	-46.61
CCCCCCCCN1N=C(C)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1C	REAL300017362377	0	56	-1.0	-52.29	449.10	8.07	-44.22
CC(C)S(=O)(=O)NC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1F	REAL300017362378	0	43	-1.0	-48.69	383.04	1.96	-46.73
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017362379	0	37	-1.0	-50.91	336.02	5.71	-45.20
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017362380	0	29	-1.0	-44.06	289.58	4.20	-39.86
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017362381	0	32	-1.0	-51.41	298.02	4.35	-47.06
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017362382	0	36	-1.0	-58.71	326.18	1.36	-57.35
CCN1C(=O)OC2=CC(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])=CC=C21	REAL300017362383	0	38	-1.0	-57.65	338.46	4.49	-53.16
CC1=C(Br)C=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362384	0	32	-1.0	-47.58	296.00	4.83	-42.75
COC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1Br	REAL300017362385	0	33	-1.0	-47.15	312.48	3.50	-43.65
CS(=O)(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C(Cl)S1	REAL300017362386	0	32	-1.0	-51.12	316.76	0.11	-51.01
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017362387	0	32	-1.0	-55.59	305.54	2.57	-53.02
CC1(C)CC2=CC(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])=CC=C2O1	REAL300017362388	0	40	-1.0	-49.13	339.97	4.77	-44.36
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1F	REAL300017362389	0	37	-1.0	-49.72	341.52	0.31	-49.41
CCS(=O)(=O)NCCC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])S1	REAL300017362390	0	43	-1.0	-55.20	397.84	1.16	-54.04
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(OC)=C1	REAL300017362391	0	44	-1.0	-47.78	371.48	0.88	-46.90
CC(C)(C)C(=O)NCCC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])S1	REAL300017362392	0	48	-1.0	-55.57	417.37	4.51	-51.06
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1F	REAL300017362393	0	43	-1.0	-49.15	384.48	2.00	-47.15
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCCC1	REAL300017362394	0	44	-1.0	-56.62	371.86	4.75	-51.87
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1F	REAL300017362395	0	40	-1.0	-49.00	362.98	1.21	-47.79
CCC(=O)NCC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1OC	REAL300017362396	0	46	-1.0	-50.51	393.48	2.71	-47.80
COC1=CC=C(Br)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362397	0	33	-1.0	-50.37	308.50	3.57	-46.80
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017362398	0	44	-1.0	-47.41	375.34	3.94	-43.47
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362399	0	38	-1.0	-64.01	344.70	1.95	-62.06
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017362400	0	31	-1.0	-47.70	310.81	3.44	-44.26
CC(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1Br	REAL300017362401	0	34	-1.0	-48.66	321.62	4.65	-44.01
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362402	0	34	-1.0	-50.89	303.10	3.99	-46.90
N#CC1=CC(Br)=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362403	0	30	-1.0	-48.04	304.68	4.55	-43.49
CCOC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1Br	REAL300017362404	0	36	-1.0	-46.24	334.32	4.43	-41.81
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017362405	0	43	-1.0	-51.67	379.79	2.97	-48.70
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017362406	0	32	-1.0	-53.12	296.92	4.31	-48.81
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362407	0	42	-1.0	-48.05	363.07	5.27	-42.78
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(Cl)C=C(F)C=C1Br	REAL300017362408	0	29	-1.0	-44.71	294.75	4.99	-39.72
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=C(Cl)C=C(F)C=C1Br	REAL300017362408	1	28	-2.0	-112.09	294.09	4.66	-107.43
COC1=C(C)C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C	REAL300017362409	0	39	-1.0	-49.90	336.13	4.43	-45.47
CC(C)CCOC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362410	0	45	-1.0	-48.04	374.45	5.86	-42.18
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017362411	0	43	-1.0	-49.99	356.62	5.73	-44.26
CC(C)COC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362412	0	42	-1.0	-48.18	355.49	5.25	-42.93
CCCOC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362413	0	39	-1.0	-48.17	335.38	4.56	-43.61
COC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1Cl	REAL300017362414	0	33	-1.0	-52.11	308.09	3.39	-48.72
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017362415	0	33	-1.0	-50.69	317.84	3.66	-47.03
CC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1OC(C)C	REAL300017362416	0	42	-1.0	-48.97	351.89	5.13	-43.84
COCCOC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362417	0	40	-1.0	-49.64	347.51	3.03	-46.61
COCCOC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C	REAL300017362418	0	43	-1.0	-49.90	367.59	3.77	-46.13
C=CCNC(=O)C1=CC=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362419	0	40	-1.0	-64.33	352.34	3.17	-61.16
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017362420	0	44	-1.0	-47.26	368.65	3.04	-44.22
CN(C)C(=O)C1=CC=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362421	0	39	-1.0	-45.32	330.98	3.27	-42.05
CC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(Br)=C1	REAL300017362422	0	32	-1.0	-48.15	300.41	4.94	-43.21
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362423	0	35	-1.0	-53.71	321.10	1.01	-52.70
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362424	0	35	-1.0	-55.66	323.77	5.64	-50.02
N#CC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1Cl	REAL300017362425	0	30	-1.0	-44.46	298.77	4.35	-40.11
CC1=CC(Br)=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362426	0	32	-1.0	-48.02	297.54	5.02	-43.00
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1C	REAL300017362427	0	37	-1.0	-50.32	314.86	6.45	-43.87
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362428	0	35	-1.0	-47.17	315.02	4.14	-43.03
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362429	0	38	-1.0	-63.25	338.81	1.85	-61.40
N#CC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(C(F)(F)F)=C1	REAL300017362430	0	33	-1.0	-45.41	307.35	5.48	-39.93
N#CC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1Cl	REAL300017362431	0	30	-1.0	-51.15	298.79	4.34	-46.81
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362432	0	45	-1.0	-47.63	372.04	5.19	-42.44
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017362433	0	41	-1.0	-53.25	371.52	1.38	-51.87
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362434	0	37	-1.0	-53.90	339.15	-0.30	-54.20
CC(=O)NCCC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])S1	REAL300017362435	0	39	-1.0	-56.36	358.34	2.47	-53.89
COC(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])O1	REAL300017362436	0	32	-1.0	-53.22	302.09	2.32	-50.90
COC(=O)C1=CC=C(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])O1	REAL300017362436	1	31	-2.0	-113.87	300.05	1.95	-111.92
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017362437	0	30	-2.0	-138.11	285.53	4.86	-133.25
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017362437	1	31	-1.0	-58.50	283.53	4.87	-53.63
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017362438	0	32	-1.0	-46.80	318.81	5.23	-41.57
CCOC(=O)C1=C(C)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C(C)N1	REAL300017362439	0	42	-1.0	-56.15	358.45	4.21	-51.94
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017362440	0	29	-1.0	-52.27	282.17	4.47	-47.80
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017362440	1	28	-2.0	-126.18	279.18	4.07	-122.11
CC1=NC(C2=CC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])S2)=CS1	REAL300017362441	0	35	-1.0	-50.87	341.04	4.06	-46.81
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017362442	0	49	-1.0	-48.11	397.11	7.15	-40.96
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(C(=O)NCC(F)(F)F)=CC=C1	REAL300017362443	0	39	-1.0	-59.87	358.85	3.08	-56.79
COC(=O)C1=CC=C(C)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362444	0	38	-1.0	-56.82	331.08	5.06	-51.76
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017362445	0	31	-1.0	-46.66	295.77	5.51	-41.15
COC1=CC(F)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1OC	REAL300017362446	0	37	-1.0	-51.34	319.40	2.50	-48.84
COC1=CC(C)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1OC	REAL300017362447	0	40	-1.0	-53.37	335.92	3.63	-49.74
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017362448	0	30	-2.0	-121.12	311.26	5.89	-115.23
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017362448	1	31	-1.0	-45.30	312.52	6.25	-39.05
CC1=CC2=CC=CN=C2C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362449	0	37	-1.0	-52.25	309.84	5.02	-47.23
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017362450	0	32	-1.0	-58.84	302.06	4.44	-54.40
CN1C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(N)=O	REAL300017362451	0	34	-1.0	-51.24	304.50	-0.30	-51.54
CC1=CC(Cl)=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362452	0	32	-1.0	-48.10	292.97	4.92	-43.18
CCOC(=O)C1CCCN1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362453	0	40	-1.0	-51.73	337.96	3.94	-47.79
CNC(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CN1C	REAL300017362454	0	37	-1.0	-51.44	326.43	1.18	-50.26
COC1=CC(C)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(C)=C1	REAL300017362455	0	39	-1.0	-48.99	316.44	4.23	-44.76
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(Cl)C=C2CCC(=O)NC2=C1	REAL300017362456	0	37	-1.0	-48.14	318.23	2.62	-45.52
COC(=O)C1=CC=C(CS(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362457	0	38	-1.0	-51.27	340.15	4.88	-46.39
COC(=O)C1CCN(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])CC1	REAL300017362458	0	40	-1.0	-48.10	335.32	3.35	-44.75
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017362459	0	40	-1.0	-51.78	338.04	3.66	-48.12
COC(=O)C1=CC=CC(CS(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362460	0	38	-1.0	-51.08	341.11	4.90	-46.18
CCOC(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])O1	REAL300017362461	0	35	-1.0	-53.51	323.96	3.25	-50.26
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])O1	REAL300017362461	1	34	-2.0	-114.03	321.91	2.88	-111.15
COC(=O)CCOC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362462	0	42	-1.0	-53.43	369.35	4.61	-48.82
COC1=CC(C)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C	REAL300017362463	0	39	-1.0	-51.29	326.82	4.47	-46.82
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017362464	0	33	-1.0	-49.88	299.94	3.87	-46.01
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017362465	0	32	-1.0	-48.87	299.26	5.65	-43.22
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017362465	1	31	-2.0	-124.92	298.89	5.30	-119.62
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017362466	0	31	-1.0	-46.49	300.33	5.62	-40.87
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017362466	1	30	-2.0	-122.84	300.34	5.38	-117.46
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362467	0	34	-1.0	-49.50	296.21	5.87	-43.63
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017362468	0	31	-1.0	-44.71	307.23	4.94	-39.77
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(Br)C=CS1	REAL300017362469	0	26	-1.0	-46.80	271.04	3.29	-43.51
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=C(Br)C=CS1	REAL300017362469	1	25	-2.0	-119.92	272.81	2.72	-117.20
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017362470	0	33	-1.0	-49.71	300.36	3.89	-45.82
CC1=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C2=CC=CN=C2C=C1	REAL300017362471	0	37	-1.0	-50.94	308.52	4.72	-46.22
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017362472	0	31	-1.0	-49.83	298.00	2.88	-46.95
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(F)C=C2NC(=O)CCC2=C1	REAL300017362473	0	37	-1.0	-54.72	320.48	2.48	-52.24
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017362474	0	28	-1.0	-46.03	275.00	2.18	-43.85
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017362474	1	27	-2.0	-112.11	290.12	2.46	-109.65
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017362475	0	31	-1.0	-50.75	288.90	3.96	-46.79
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017362476	0	31	-1.0	-48.91	306.96	4.66	-44.25
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362477	0	38	-1.0	-56.17	343.06	2.03	-54.14
CCN1C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017362478	0	34	-1.0	-50.99	311.59	4.39	-46.60
CCN1C=C(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017362478	1	33	-2.0	-125.35	310.83	4.04	-121.31
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017362479	0	31	-1.0	-50.76	297.14	4.94	-45.82
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017362479	1	30	-2.0	-129.03	293.90	4.55	-124.48
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017362480	0	31	-1.0	-50.42	296.22	4.24	-46.18
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017362481	0	36	-1.0	-47.81	333.46	4.22	-43.59
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017362482	0	31	-1.0	-48.13	301.40	5.64	-42.49
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017362482	1	30	-2.0	-125.34	302.88	5.41	-119.93
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017362483	0	43	-1.0	-49.54	373.79	6.81	-42.73
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(F)=C1	REAL300017362484	0	37	-1.0	-63.47	334.22	-0.00	-63.47
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(F)=C1	REAL300017362484	1	36	-2.0	-100.94	330.95	0.10	-100.84
CCC(=O)C1=CC=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362485	0	37	-1.0	-62.74	325.63	4.80	-57.94
CCOC(=O)N1CCN(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])CC1	REAL300017362486	0	42	-1.0	-48.21	350.49	2.37	-45.84
COC1=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C2=CC=C(Cl)N=C2C=C1	REAL300017362487	0	38	-1.0	-50.63	340.63	4.74	-45.89
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017362488	0	39	-1.0	-54.73	348.51	5.10	-49.63
CC(C)CCN(CCC(C)C)S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362489	0	51	-1.0	-46.64	404.18	6.63	-40.01
COC(=O)C1=CC=C(Br)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362490	0	35	-1.0	-53.02	333.75	4.93	-48.09
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362491	0	37	-1.0	-58.02	336.11	0.24	-57.78
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCCC2)=C1	REAL300017362492	0	44	-1.0	-62.63	385.02	2.64	-59.99
CS(=O)(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1F	REAL300017362493	0	35	-1.0	-55.43	327.64	1.08	-54.35
COC(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1Br	REAL300017362494	0	35	-1.0	-50.54	333.61	4.66	-45.88
CCOC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C2=CC=CC=C12	REAL300017362495	0	42	-1.0	-52.38	353.73	6.15	-46.23
CCOC1=CC=C(C)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362496	0	39	-1.0	-56.58	334.71	4.84	-51.74
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017362497	0	34	-1.0	-65.89	310.88	3.70	-62.19
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017362498	0	36	-1.0	-54.49	323.11	4.65	-49.84
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017362499	0	31	-1.0	-55.18	306.95	4.66	-50.52
CCOCCOC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362500	0	43	-1.0	-49.64	369.36	3.99	-45.65
CCCCCOC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362501	0	45	-1.0	-47.96	378.38	6.12	-41.84
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017362502	0	31	-1.0	-57.75	291.84	5.42	-52.33
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017362502	1	30	-2.0	-133.40	294.50	5.38	-128.02
COC(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1F	REAL300017362503	0	35	-1.0	-51.95	321.89	4.21	-47.74
COC(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C(Cl)C=C1Cl	REAL300017362504	0	35	-1.0	-43.93	325.56	4.47	-39.46
COC(=O)C1=CC=C(OC)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362505	0	39	-1.0	-45.46	328.70	4.07	-41.39
COC(=O)CC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])S1	REAL300017362506	0	35	-1.0	-53.60	330.94	4.11	-49.49
COC(=O)C1=CSC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362507	0	32	-1.0	-47.24	310.61	3.19	-44.05
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362508	0	41	-1.0	-57.20	348.92	5.61	-51.59
COC(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1Cl	REAL300017362509	0	35	-1.0	-50.80	329.87	4.57	-46.23
COC(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1C	REAL300017362510	0	38	-1.0	-47.53	332.41	4.69	-42.84
COC(=O)C1=CC=C(F)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362511	0	35	-1.0	-50.67	315.30	3.93	-46.74
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017362512	0	39	-1.0	-57.33	320.31	6.35	-50.98
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017362513	0	35	-1.0	-54.34	309.97	5.31	-49.03
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CN=CC(Br)=C1	REAL300017362514	0	28	-1.0	-46.98	278.87	2.34	-44.64
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017362515	0	33	-1.0	-48.66	318.93	5.00	-43.66
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017362516	0	34	-1.0	-47.09	313.23	-1.00	-48.09
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C2S1	REAL300017362517	0	43	-1.0	-50.87	374.57	5.45	-45.42
COC(=O)CC1(CS(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])CC1	REAL300017362518	0	38	-1.0	-49.68	327.52	3.99	-45.69
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362519	0	34	-1.0	-48.59	318.86	3.64	-44.95
CC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C(F)C=C1F	REAL300017362520	0	32	-1.0	-49.74	284.99	3.93	-45.81
COC1=CC(C)=C(Br)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362521	0	36	-1.0	-43.51	316.15	4.46	-39.05
CC(C)N1N=CC2=CC(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])=CC=C21	REAL300017362522	0	41	-1.0	-50.72	353.26	5.06	-45.66
CCCCCCN1C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(=O)NC1=O	REAL300017362523	0	47	-1.0	-63.87	393.44	4.12	-59.75
CCCCCCN1C=C(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])C(=O)NC1=O	REAL300017362523	1	46	-2.0	-122.56	396.72	3.91	-118.65
CC1=CN(C2=CC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C2F)N=C1	REAL300017362524	0	39	-1.0	-49.95	346.15	5.39	-44.56
COC(=O)C1=CC(OC)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])S1	REAL300017362525	0	36	-1.0	-49.30	338.48	3.39	-45.91
CCS(=O)(=O)NCCS(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362526	0	36	-1.0	-52.83	325.45	-1.75	-54.58
CC1=CC(F)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1F	REAL300017362527	0	32	-1.0	-48.22	285.02	3.94	-44.28
CC1=CC(Cl)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017362528	0	34	-1.0	-42.53	302.55	4.62	-37.91
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(Br)O1	REAL300017362529	0	26	-1.0	-51.21	266.93	2.26	-48.95
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=CC=C(Br)O1	REAL300017362529	1	25	-2.0	-114.19	264.89	1.87	-112.32
CC1=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])OC2=CC=C(F)C=C12	REAL300017362530	0	35	-1.0	-50.77	318.20	4.64	-46.13
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017362531	0	26	-1.0	-42.41	275.62	3.26	-39.15
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017362531	1	25	-2.0	-112.79	287.99	3.41	-109.38
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017362532	0	32	-1.0	-49.17	307.90	5.03	-44.14
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017362533	0	32	-1.0	-49.21	318.20	5.47	-43.74
CC1=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C2=CC(Cl)=CC=C2S1	REAL300017362534	0	35	-1.0	-52.04	330.23	6.44	-45.60
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CSC2=CC=C(Cl)C=C12	REAL300017362535	0	32	-1.0	-46.82	297.29	4.69	-42.13
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017362536	0	35	-1.0	-50.55	309.20	6.35	-44.20
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017362537	0	35	-1.0	-51.15	320.23	6.40	-44.75
COC1=CC(Br)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1Cl	REAL300017362538	0	33	-1.0	-48.22	324.51	4.13	-44.09
CN1C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(=O)NCC(F)(F)F	REAL300017362539	0	40	-1.0	-49.19	367.24	2.49	-46.70
CCOC(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CN1C	REAL300017362540	0	39	-1.0	-48.68	345.58	4.56	-44.12
CCOC(=O)C1CC2=CC(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])=CC=C2O1	REAL300017362541	0	43	-1.0	-49.86	376.02	5.77	-44.09
CS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1F	REAL300017362542	0	35	-1.0	-57.10	326.69	1.05	-56.05
CS(=O)(=O)CC1=CC=C(Cl)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362543	0	38	-1.0	-57.29	350.89	3.12	-54.17
CN1N=CN=C1COC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362544	0	42	-1.0	-53.08	369.08	5.06	-48.02
CC1=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])SC2=CC=CC(F)=C12	REAL300017362545	0	35	-1.0	-51.31	315.70	5.55	-45.76
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017362546	0	40	-1.0	-52.45	362.55	0.60	-51.85
N#CC1=CC(F)=C(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])C(F)=C1	REAL300017362547	0	29	-2.0	-118.41	289.82	3.82	-114.59
N#CC1=CC(F)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(F)=C1	REAL300017362547	1	30	-1.0	-48.17	290.87	4.17	-44.00
CC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1N(C)C	REAL300017362548	0	40	-1.0	-48.08	336.20	4.16	-43.92
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362549	0	34	-1.0	-53.06	317.92	5.48	-47.58
CSC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1Cl	REAL300017362550	0	33	-1.0	-51.86	317.77	5.01	-46.85
N#CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362551	0	32	-1.0	-69.98	287.26	3.73	-66.25
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017362552	0	41	-1.0	-52.15	362.67	6.00	-46.15
CN(C)C1=CC=C(Br)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362553	0	37	-1.0	-49.93	329.52	4.66	-45.27
CC1=NN2C=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=NC2=C1Cl	REAL300017362554	0	34	-1.0	-50.12	320.94	3.35	-46.77
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362555	0	35	-1.0	-53.31	323.49	5.59	-47.72
CCC1=NN(C)C(CC)=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362556	0	41	-1.0	-46.78	335.42	3.99	-42.79
CCC1=NOC2=NC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C12	REAL300017362557	0	36	-1.0	-53.74	322.82	1.22	-52.52
CC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC([N+](=O)[O-])=C1F	REAL300017362558	0	34	-1.0	-43.78	314.62	4.83	-38.95
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1	REAL300017362559	0	35	-1.0	-48.23	329.76	6.40	-41.83
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362560	0	35	-1.0	-53.12	313.17	5.15	-47.97
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017362561	0	32	-1.0	-67.91	298.84	3.36	-64.55
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017362562	0	32	-1.0	-48.80	319.74	5.31	-43.49
CCS(=O)(=O)[N-]C1=CC(OC)=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362563	0	43	-2.0	-106.67	380.96	0.55	-106.12
CCS(=O)(=O)NC1=CC(OC)=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362563	1	44	-1.0	-49.34	382.36	0.78	-48.56
NC(=O)COC1=CC=C(Cl)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362564	0	37	-1.0	-49.13	321.27	1.64	-47.49
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017362565	0	28	-1.0	-42.70	272.70	2.14	-40.56
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017362565	1	27	-2.0	-109.48	285.93	2.33	-107.15
COC(=O)C1CCCCC1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362566	0	41	-1.0	-50.12	332.69	5.22	-44.90
COC(=O)C1(C2=CC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C2)CC1	REAL300017362567	0	42	-1.0	-49.31	360.88	6.17	-43.14
N#CC1=CC(Cl)=CC=C1CS(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362568	0	33	-1.0	-57.02	321.41	4.99	-52.03
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017362569	0	35	-1.0	-46.69	331.14	1.62	-45.07
COC1=CC(Br)=C(F)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362570	0	33	-1.0	-40.74	303.52	3.95	-36.79
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017362571	0	38	-1.0	-57.02	328.26	7.26	-49.76
CCC1=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C(C(=O)OC)O1	REAL300017362572	0	38	-1.0	-54.92	342.93	3.95	-50.97
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017362573	0	46	-1.0	-60.39	379.12	5.42	-54.97
COC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(C)=C1F	REAL300017362574	0	36	-1.0	-49.18	312.57	3.65	-45.53
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017362575	0	49	-1.0	-53.12	384.52	5.25	-47.87
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017362576	0	43	-1.0	-46.01	353.73	3.72	-42.29
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017362577	0	40	-1.0	-44.57	359.52	4.25	-40.32
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362578	0	37	-1.0	-50.99	334.97	5.75	-45.24
N#CC1(CS(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])CCCCC1	REAL300017362579	0	39	-1.0	-55.29	317.56	4.43	-50.86
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017362580	0	38	-1.0	-51.37	322.70	4.96	-46.41
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCOC1	REAL300017362581	0	44	-1.0	-59.22	385.68	5.03	-54.19
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017362582	0	32	-1.0	-55.67	299.51	2.40	-53.27
COC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1F	REAL300017362583	0	33	-1.0	-47.39	298.29	2.92	-44.47
COCCOC1=CC=C(F)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362584	0	40	-1.0	-61.41	353.07	3.63	-57.78
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362585	0	43	-1.0	-60.37	379.75	4.88	-55.49
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017362586	0	43	-1.0	-57.29	378.28	6.96	-50.33
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(Cl)=C(Br)C=C1F	REAL300017362587	0	29	-1.0	-46.14	296.82	4.37	-41.77
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=CC(Cl)=C(Br)C=C1F	REAL300017362587	1	28	-2.0	-114.23	301.16	4.27	-109.96
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])=CC=C2O1	REAL300017362588	0	44	-1.0	-48.96	386.24	6.20	-42.76
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362589	0	41	-1.0	-56.77	352.95	5.98	-50.79
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017362590	0	29	-1.0	-49.38	282.42	4.04	-45.34
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017362590	1	28	-2.0	-112.73	294.71	4.26	-108.47
CC1=C(Cl)SC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362591	0	29	-1.0	-48.00	291.54	3.75	-44.25
COC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(F)=C1	REAL300017362592	0	33	-1.0	-54.30	290.15	2.59	-51.71
CC1=CC=C(C)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1[N+](=O)[O-]	REAL300017362593	0	37	-1.0	-62.02	315.18	6.66	-55.36
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017362594	0	35	-1.0	-49.51	323.54	5.32	-44.19
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017362595	0	39	-1.0	-47.17	348.35	6.50	-40.67
COC(=O)NC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362596	0	37	-1.0	-55.27	329.74	1.75	-53.52
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017362597	0	35	-1.0	-49.46	308.22	4.05	-45.41
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017362599	0	32	-1.0	-57.13	295.76	4.44	-52.69
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017362600	0	32	-1.0	-46.72	318.36	5.07	-41.65
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017362601	0	32	-1.0	-49.95	299.44	4.29	-45.66
CC1=CC(Br)=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362602	0	32	-1.0	-46.03	305.27	4.80	-41.23
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362603	0	40	-1.0	-56.76	327.71	1.30	-55.46
CSC1=CC=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362604	0	33	-1.0	-45.60	280.42	3.62	-41.98
CC(=O)NC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1Br	REAL300017362605	0	36	-1.0	-50.87	336.84	3.19	-47.68
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362606	0	40	-1.0	-51.02	342.19	3.53	-47.49
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017362607	0	41	-1.0	-63.52	354.61	2.88	-60.64
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1	REAL300017362608	0	35	-1.0	-49.25	343.01	1.66	-47.59
COC1=C(F)C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017362609	0	35	-1.0	-46.02	325.11	4.33	-41.69
COC(=O)NC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017362610	0	39	-1.0	-48.70	353.28	2.89	-45.81
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017362611	0	40	-1.0	-51.53	361.52	5.36	-46.17
COC(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(OC)=C1	REAL300017362612	0	39	-1.0	-47.94	331.15	3.94	-44.00
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362613	0	32	-1.0	-48.54	304.24	5.10	-43.44
CC1=CC(C)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017362614	0	37	-1.0	-56.00	321.32	5.62	-50.38
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017362615	0	37	-1.0	-58.85	326.19	4.79	-54.06
CCS(=O)(=O)CCOC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362616	0	45	-1.0	-60.95	398.99	2.20	-58.75
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017362617	0	35	-1.0	-52.20	306.46	-0.02	-52.22
CN1C(=O)N(C)C2=CC(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])=CC=C21	REAL300017362618	0	39	-1.0	-50.22	342.79	4.45	-45.77
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017362619	0	34	-1.0	-48.90	310.82	3.72	-45.18
COC1=CC(F)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(F)=C1	REAL300017362620	0	33	-1.0	-49.87	300.53	3.11	-46.76
COC1=CC(F)=C(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])C(F)=C1	REAL300017362620	1	32	-2.0	-125.16	298.49	2.73	-122.43
CCOC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(C)=C1	REAL300017362621	0	39	-1.0	-49.79	328.65	4.66	-45.13
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362622	0	37	-1.0	-52.13	339.16	-0.30	-52.43
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362623	0	38	-1.0	-53.07	333.34	5.21	-47.86
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017362624	0	33	-1.0	-44.39	284.55	3.51	-40.88
CSC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362625	0	33	-1.0	-48.06	302.74	4.56	-43.50
CCCOC(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362626	0	41	-1.0	-47.75	360.67	5.91	-41.84
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC2=C(C=C1Br)OCCO2	REAL300017362627	0	35	-1.0	-50.55	322.52	3.41	-47.14
CCC(=O)NC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362628	0	39	-1.0	-51.80	339.19	3.24	-48.56
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017362629	0	35	-1.0	-47.38	325.35	5.27	-42.11
CCN(CC1=CC=CC=C1)S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362630	0	40	-1.0	-46.82	331.09	5.33	-41.49
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017362631	0	28	-1.0	-50.15	272.47	2.05	-48.10
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017362632	0	35	-1.0	-53.64	306.69	3.20	-50.44
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017362633	0	34	-1.0	-51.98	298.67	3.99	-47.99
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017362634	0	41	-1.0	-52.58	356.20	5.51	-47.07
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017362635	0	29	-1.0	-48.39	281.90	3.92	-44.47
CC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(F)(F)F	REAL300017362636	0	35	-1.0	-52.03	316.02	5.03	-47.00
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017362637	0	35	-1.0	-55.20	335.38	4.27	-50.93
CC1=NN(C)C2=NC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C12	REAL300017362638	0	37	-1.0	-53.22	327.90	3.23	-49.99
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017362639	0	32	-1.0	-51.15	312.91	4.90	-46.25
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1CCCN1C(=O)OCC1=CC=CC=C1	REAL300017362640	0	50	-1.0	-59.78	419.06	6.48	-53.30
CC1=NOC2=NC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C12	REAL300017362641	0	33	-1.0	-46.99	301.33	0.48	-46.51
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017362642	0	38	-1.0	-50.07	344.08	6.38	-43.69
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017362643	0	31	-1.0	-50.23	307.25	4.95	-45.28
COC(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C(C(=O)OC)S1	REAL300017362644	0	38	-1.0	-58.64	357.91	4.79	-53.85
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362645	0	35	-1.0	-56.07	313.46	5.20	-50.87
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=CC=CC=C1Cl	REAL300017362646	0	32	-1.0	-48.55	299.70	4.69	-43.86
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017362647	0	41	-1.0	-60.26	360.02	2.13	-58.13
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])=CN=C2S1	REAL300017362648	0	43	-1.0	-50.68	386.96	5.15	-45.53
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017362649	0	36	-1.0	-48.15	332.29	4.04	-44.11
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017362650	0	29	-1.0	-44.65	281.56	4.10	-40.55
COC1=CC(OC)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1Br	REAL300017362651	0	37	-1.0	-42.90	323.91	3.40	-39.50
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])=CN=C21	REAL300017362652	0	37	-1.0	-52.89	332.22	0.95	-51.94
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC(COCC(F)(F)C(F)F)=C1	REAL300017362653	0	42	-1.0	-51.66	382.67	5.68	-45.98
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362654	0	34	-2.0	-113.60	310.78	5.04	-108.56
O=C([O-])C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1Br	REAL300017362655	0	31	-2.0	-122.70	307.27	4.58	-118.12
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362656	0	38	-2.0	-100.53	347.47	2.68	-97.85
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362657	0	39	-2.0	-95.44	333.84	5.27	-90.17
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362658	0	38	-2.0	-98.10	327.20	4.62	-93.48
COC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1CC(=O)[O-]	REAL300017362659	0	38	-2.0	-107.56	341.49	4.23	-103.33
CC1=CC(C)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017362660	0	37	-2.0	-122.30	321.52	5.55	-116.75
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362661	0	35	-2.0	-123.40	315.29	2.93	-120.47
COC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017362662	0	39	-2.0	-103.38	348.35	3.87	-99.51
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017362663	0	42	-2.0	-98.26	367.95	5.17	-93.09
CCOC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017362664	0	38	-2.0	-106.84	340.16	5.07	-101.77
O=C([O-])C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C(Br)S1	REAL300017362665	0	28	-2.0	-93.81	283.71	3.25	-90.56
O=C([O-])C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CS1	REAL300017362666	0	28	-2.0	-100.59	281.70	3.08	-97.51
CC1=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017362667	0	31	-2.0	-116.62	295.45	3.19	-113.43
O=C([O-])C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC2=C1OCCO2	REAL300017362668	0	37	-2.0	-107.85	332.21	3.82	-104.03
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1F	REAL300017362669	0	41	-2.0	-99.38	370.76	5.34	-94.04
O=C([O-])COC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1Cl	REAL300017362670	0	35	-2.0	-103.67	338.13	4.92	-98.75
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1Cl	REAL300017362671	0	41	-2.0	-98.80	380.57	5.83	-92.97
CC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017362672	0	38	-2.0	-103.02	342.16	5.08	-97.94
CC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017362673	0	44	-2.0	-101.13	384.61	6.01	-95.12
O=C([O-])C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC(Cl)=C1Cl	REAL300017362674	0	31	-2.0	-95.71	317.72	4.91	-90.80
O=C([O-])C1=CC(Cl)=C(Cl)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362675	0	31	-2.0	-92.61	301.89	4.45	-88.16
O=C([O-])C1=CC(Br)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])S1	REAL300017362676	0	28	-2.0	-103.64	298.77	3.95	-99.69
CC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017362677	0	37	-2.0	-108.02	324.42	5.62	-102.40
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362678	0	34	-2.0	-107.96	305.69	5.00	-102.96
O=C([O-])C1=CC(Br)=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362679	0	31	-2.0	-118.26	311.35	4.68	-113.58
O=C([O-])C1=CC(F)=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362680	0	31	-2.0	-117.20	296.47	4.13	-113.07
CC1=C(C(=O)[O-])C=C(Br)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362681	0	34	-2.0	-99.49	321.47	5.45	-94.04
O=C([O-])C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(Cl)=C1	REAL300017362682	0	31	-2.0	-101.92	288.75	4.04	-97.88
O=C([O-])C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1F	REAL300017362683	0	31	-2.0	-108.89	295.54	4.14	-104.75
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362684	0	34	-2.0	-114.78	319.48	5.42	-109.36
O=C([O-])C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC(Cl)=C1F	REAL300017362685	0	31	-2.0	-97.87	310.75	4.59	-93.28
O=C([O-])C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC(F)=C1Cl	REAL300017362686	0	31	-2.0	-95.91	308.40	4.50	-91.41
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1F	REAL300017362687	0	34	-2.0	-98.35	306.98	4.42	-93.93
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1Br	REAL300017362688	0	34	-2.0	-114.34	324.61	5.38	-108.96
CCOC(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1F	REAL300017362689	0	38	-1.0	-52.30	343.76	5.14	-47.16
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017362690	0	37	-1.0	-50.87	323.50	4.15	-46.72
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017362691	0	29	-1.0	-44.68	266.70	3.55	-41.13
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362692	0	48	-1.0	-62.52	392.05	7.06	-55.46
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017362693	0	32	-1.0	-50.42	313.25	5.14	-45.28
N#CC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(Cl)=C1	REAL300017362694	0	30	-1.0	-47.17	281.12	3.88	-43.29
CC(=O)NC1=CC(F)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1Cl	REAL300017362695	0	36	-1.0	-58.76	331.74	2.82	-55.94
CC1CC2=CC(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])=CC=C2O1	REAL300017362696	0	37	-1.0	-49.59	319.60	4.14	-45.45
COC1=CC(Cl)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1Cl	REAL300017362697	0	33	-1.0	-44.49	305.89	3.36	-41.13
CCC1=CC=CC(CC)=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362698	0	41	-1.0	-47.48	318.10	6.69	-40.79
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362699	0	41	-1.0	-53.42	350.24	2.50	-50.92
COC(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CS1	REAL300017362700	0	32	-1.0	-47.10	309.83	3.20	-43.90
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362701	0	38	-1.0	-57.08	346.36	6.16	-50.92
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017362702	0	40	-1.0	-51.49	367.95	6.89	-44.60
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017362703	0	35	-1.0	-54.54	323.09	4.30	-50.24
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017362704	0	35	-1.0	-55.06	345.70	4.72	-50.34
COC(=O)C1=CC=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1C	REAL300017362705	0	38	-1.0	-49.50	325.65	4.91	-44.59
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017362706	0	31	-1.0	-50.41	311.12	4.80	-45.61
COC1=C(F)C=C(Br)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362707	0	33	-1.0	-46.77	307.93	4.31	-42.46
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362708	0	41	-1.0	-47.37	339.21	4.03	-43.34
CCOC(=O)N1CCC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])CC1	REAL300017362709	0	43	-1.0	-52.62	355.71	3.39	-49.23
CC1=NC(C2=CC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C2)=CO1	REAL300017362710	0	38	-1.0	-56.85	338.95	2.60	-54.25
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017362711	0	28	-1.0	-46.15	288.67	2.58	-43.57
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017362712	0	37	-1.0	-49.92	316.24	4.16	-45.76
COC1=CC=C(Cl)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362713	0	33	-1.0	-48.01	289.87	2.79	-45.22
COC(=O)C1=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C2=CC=CC=C2S1	REAL300017362714	0	38	-1.0	-52.17	341.55	6.49	-45.68
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1CCN(C(=O)OCC2=CC=CC=C2)CC1	REAL300017362715	0	50	-1.0	-53.04	415.62	6.43	-46.61
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1CCCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017362716	0	50	-1.0	-55.15	416.72	6.49	-48.66
COC(=O)CC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362717	0	38	-1.0	-53.42	339.49	4.98	-48.44
CC1=CC=C(N2C=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=N2)C=C1	REAL300017362718	0	39	-1.0	-50.10	343.55	5.29	-44.81
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017362719	0	47	-1.0	-52.68	402.95	5.66	-47.02
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017362720	0	47	-1.0	-52.13	402.85	5.65	-46.48
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017362721	0	44	-1.0	-50.53	384.20	4.76	-45.77
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])S1	REAL300017362722	0	31	-1.0	-44.67	301.84	3.91	-40.76
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C21	REAL300017362723	0	40	-1.0	-70.22	341.37	4.56	-65.66
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017362724	0	29	-1.0	-46.67	292.88	4.69	-41.98
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017362725	0	29	-1.0	-44.05	298.69	4.61	-39.44
COC1=CC(C)=CC(C)=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362726	0	39	-1.0	-51.81	325.13	5.26	-46.55
COC(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1F	REAL300017362727	0	35	-1.0	-54.85	321.87	4.22	-50.63
COC1=CC=C(Cl)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362728	0	33	-1.0	-42.73	290.83	3.92	-38.81
N#CC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1Br	REAL300017362729	0	30	-1.0	-44.32	303.05	4.44	-39.88
COC1=CC(C)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1Cl	REAL300017362730	0	36	-1.0	-52.07	322.76	4.28	-47.79
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])S1	REAL300017362731	0	35	-1.0	-47.46	335.04	4.37	-43.09
CC(=O)NC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1F	REAL300017362732	0	36	-1.0	-51.85	323.47	2.55	-49.30
COC1=CC(Cl)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1OC	REAL300017362733	0	37	-1.0	-47.50	319.07	2.69	-44.81
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017362734	0	33	-1.0	-51.80	308.04	3.18	-48.62
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017362735	0	32	-1.0	-43.88	305.92	4.56	-39.32
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C	REAL300017362736	0	40	-1.0	-50.11	352.94	0.60	-49.51
CCOC(=O)C1=CC2=CC(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])=CC=C2S1	REAL300017362737	0	41	-1.0	-52.76	377.17	6.58	-46.18
COC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(Br)=C1	REAL300017362738	0	33	-1.0	-47.67	308.48	3.57	-44.10
CS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=N1	REAL300017362739	0	34	-1.0	-61.38	319.31	-0.87	-62.25
CC1=CC2=C(C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-])OCO2	REAL300017362740	0	35	-1.0	-51.57	303.34	3.11	-48.46
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC2=CC(Br)=CC=C2OC1	REAL300017362741	0	35	-1.0	-47.99	328.55	4.64	-43.35
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362742	0	35	-1.0	-48.67	312.17	4.61	-44.06
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017362743	0	29	-1.0	-46.06	277.11	4.00	-42.06
CC1=CC(F)=CC(C)=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362744	0	35	-1.0	-45.31	293.45	5.03	-40.28
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017362745	0	29	-1.0	-47.11	295.76	4.79	-42.32
COC1=CC2=C(C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-])OCC(=O)N2	REAL300017362746	0	39	-1.0	-45.79	327.31	0.51	-45.28
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017362747	0	30	-1.0	-51.68	278.21	1.92	-49.76
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017362748	0	29	-1.0	-53.91	278.88	3.83	-50.08
COC(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1OC	REAL300017362749	0	39	-1.0	-49.92	344.64	4.24	-45.68
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362750	0	33	-1.0	-50.97	313.81	0.82	-50.15
CC1(C)CC2=CC=CC(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])=C2O1	REAL300017362751	0	40	-1.0	-50.26	324.49	4.66	-45.60
N#CC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1C(F)(F)F	REAL300017362752	0	33	-1.0	-44.19	318.25	4.69	-39.50
O=C([O-])C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C(Cl)C=C1Cl	REAL300017362753	0	31	-2.0	-92.58	299.31	4.38	-88.20
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362754	0	35	-2.0	-96.51	304.87	3.83	-92.68
O=C([O-])C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1O	REAL300017362755	0	32	-2.0	-102.90	299.82	2.14	-100.76
O=C([O-])C=CC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362756	0	35	-2.0	-105.53	322.46	5.39	-100.14
O=C([O-])C1=CC=C(Br)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362757	0	31	-2.0	-112.31	307.43	4.84	-107.47
O=C([O-])CCC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362758	0	37	-2.0	-100.86	334.58	5.68	-95.18
O=C([O-])C1=CC=C(F)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362759	0	31	-2.0	-98.13	288.98	3.84	-94.29
O=C([O-])CC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362760	0	34	-2.0	-102.77	313.18	4.88	-97.89
COC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017362761	0	35	-2.0	-106.35	318.30	4.16	-102.19
O=C([O-])COC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362762	0	35	-2.0	-102.26	322.07	4.38	-97.88
O=C([O-])COC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1F	REAL300017362763	0	35	-2.0	-106.25	328.33	4.45	-101.80
O=C([O-])C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(F)=C1	REAL300017362764	0	31	-2.0	-105.96	289.05	3.86	-102.10
O=C([O-])C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1Cl	REAL300017362765	0	31	-2.0	-104.74	303.51	4.49	-100.25
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362766	0	34	-2.0	-134.27	306.38	4.42	-129.85
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362767	0	39	-2.0	-102.11	354.74	5.50	-96.61
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362768	0	31	-2.0	-96.06	292.97	3.84	-92.22
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362768	1	30	-3.0	-178.64	300.70	3.83	-174.81
CC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017362769	0	37	-2.0	-103.51	328.56	5.29	-98.22
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362770	0	33	-2.0	-96.08	319.21	4.76	-91.32
O=C([O-])C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C(Br)C=C1F	REAL300017362771	0	31	-2.0	-112.16	310.97	4.84	-107.32
COC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017362772	0	35	-2.0	-106.54	313.96	4.05	-102.49
O=C([O-])C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1Br	REAL300017362773	0	31	-2.0	-103.80	307.25	4.60	-99.20
CC1=C(Br)C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017362774	0	34	-2.0	-120.95	327.89	5.22	-115.73
CC1=C(Br)C=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362775	0	34	-2.0	-115.10	323.50	5.51	-109.59
CC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017362776	0	34	-2.0	-101.58	314.87	4.71	-96.87
CC1=CC(F)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017362777	0	34	-2.0	-97.95	302.72	4.32	-93.63
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1Cl	REAL300017362778	0	34	-2.0	-95.54	305.43	4.58	-90.96
CC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017362779	0	34	-2.0	-99.20	321.27	5.02	-94.18
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362780	0	34	-2.0	-99.41	316.90	5.35	-94.06
COC1=CC(Cl)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017362781	0	35	-2.0	-99.82	313.98	4.06	-95.76
O=C([O-])C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(OC(F)(F)F)=C1	REAL300017362782	0	35	-2.0	-100.94	314.84	4.35	-96.59
O=C([O-])C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C([N+](=O)[O-])=C1	REAL300017362783	0	33	-2.0	-97.44	307.41	5.56	-91.88
O=C([O-])C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])S1	REAL300017362784	0	28	-2.0	-109.21	282.30	3.19	-106.02
O=C([O-])CC1=CC=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362785	0	34	-2.0	-129.66	313.19	4.87	-124.79
O=C([O-])C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017362786	0	33	-2.0	-132.92	317.58	5.19	-127.73
CC1=CC(C)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(C)=C1CC(=O)[O-]	REAL300017362787	0	43	-2.0	-104.00	350.48	6.69	-97.31
O=C([O-])C1=CC=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1[N+](=O)[O-]	REAL300017362788	0	33	-2.0	-108.16	316.98	6.02	-102.14
CC(C)(C)C1=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C(C(=O)[O-])S1	REAL300017362789	0	40	-2.0	-117.19	341.70	5.88	-111.31
CC1=C(Cl)C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017362790	0	34	-2.0	-120.69	323.79	5.13	-115.56
CC1=C(F)C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017362791	0	34	-2.0	-119.34	314.99	4.74	-114.60
O=C([O-])C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC2=CC=CC=C21	REAL300017362792	0	37	-2.0	-136.00	331.08	6.19	-129.81
N#CC1=C(Cl)C=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362793	0	30	-1.0	-48.12	295.32	4.18	-43.94
COC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(=O)N(C)C	REAL300017362794	0	43	-1.0	-52.28	365.20	3.10	-49.18
CC1CC2=CC(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])=CC(Cl)=C2O1	REAL300017362795	0	37	-1.0	-52.46	336.18	4.65	-47.81
CC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017362796	0	34	-1.0	-46.92	309.47	4.83	-42.09
CCOC(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017362797	0	43	-1.0	-51.70	376.50	6.12	-45.58
CC1=CC=C(Br)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362798	0	32	-1.0	-48.37	300.44	4.94	-43.43
COC(=O)C1=COC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362799	0	32	-1.0	-50.93	302.42	2.27	-48.66
COC(=O)C1=COC(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362799	1	31	-2.0	-118.35	300.40	1.89	-116.46
COC1=CC=CC=C1N1C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=N1	REAL300017362800	0	40	-1.0	-53.28	350.28	4.29	-48.99
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017362801	0	31	-1.0	-52.41	294.54	3.01	-49.40
CC(=O)N(C)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362802	0	39	-1.0	-61.52	330.20	3.79	-57.73
CC(=O)NC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1C	REAL300017362803	0	39	-1.0	-56.89	336.48	3.30	-53.59
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017362804	0	34	-1.0	-50.50	309.65	3.59	-46.91
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C2NC(=O)COC2=CC=C1	REAL300017362805	0	35	-1.0	-49.37	309.16	1.10	-48.27
CN1CCCC2=CC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C21	REAL300017362806	0	41	-1.0	-53.43	336.75	4.09	-49.34
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017362807	0	31	-1.0	-50.15	297.27	2.77	-47.38
CC1=CC=C(Cl)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362808	0	32	-1.0	-48.77	281.81	4.16	-44.61
COC1=CC=CC(OC)=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362809	0	37	-1.0	-54.16	316.53	4.05	-50.11
CC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CN=C1Cl	REAL300017362810	0	31	-1.0	-45.23	292.23	2.72	-42.51
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017362811	0	35	-1.0	-50.20	313.93	2.59	-47.61
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017362812	0	28	-1.0	-43.82	282.75	3.26	-40.56
CC(C)(C)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])S1	REAL300017362813	0	38	-1.0	-50.27	334.59	5.15	-45.12
COC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC(OC)=C1	REAL300017362814	0	37	-1.0	-52.78	320.58	2.11	-50.67
N#CC1=CC=C(Cl)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362815	0	30	-1.0	-45.29	281.06	3.87	-41.42
CN1C=NC2=CC(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])=CC=C21	REAL300017362816	0	35	-1.0	-53.67	310.80	4.87	-48.80
CC1=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017362817	0	37	-1.0	-52.17	302.95	4.85	-47.32
CCC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1CC	REAL300017362818	0	41	-1.0	-50.28	339.59	6.10	-44.18
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362819	0	37	-1.0	-46.48	320.60	5.90	-40.58
CC1=CC=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1Cl	REAL300017362820	0	32	-1.0	-48.77	277.16	4.02	-44.75
COC(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C(C)O1	REAL300017362821	0	35	-1.0	-54.39	321.25	3.01	-51.38
NC1=NC=C(Cl)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362822	0	30	-1.0	-48.52	284.81	1.37	-47.15
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017362823	0	35	-1.0	-48.67	312.86	5.58	-43.09
COC(=O)C1=NSC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362824	0	31	-1.0	-52.76	295.24	2.46	-50.30
COC(=O)C1=C(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])SC=N1	REAL300017362825	0	30	-2.0	-129.36	297.53	1.54	-127.82
COC(=O)C1=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])SC=N1	REAL300017362825	1	31	-1.0	-52.28	295.52	1.75	-50.53
CC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC(C)=C1F	REAL300017362826	0	35	-1.0	-47.29	309.58	4.87	-42.42
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017362827	0	37	-1.0	-67.58	321.17	1.96	-65.62
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017362828	0	40	-1.0	-48.95	326.38	1.60	-47.35
COC(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CN1C	REAL300017362829	0	36	-1.0	-48.97	323.71	3.63	-45.34
CC(C)C(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362830	0	40	-1.0	-47.21	344.99	5.36	-41.85
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017362831	0	32	-1.0	-50.47	308.34	4.79	-45.68
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017362832	0	32	-1.0	-48.95	308.89	4.81	-44.14
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017362833	0	29	-1.0	-52.35	278.59	4.33	-48.02
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017362833	1	28	-2.0	-127.08	275.60	3.93	-123.15
COC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CN=C1Cl	REAL300017362834	0	32	-1.0	-49.81	302.43	1.47	-48.34
N#CC1=CC=C(F)C(CS(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362835	0	33	-1.0	-51.78	312.46	4.66	-47.12
COC(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=N1	REAL300017362836	0	34	-1.0	-48.13	313.29	2.37	-45.76
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017362837	0	28	-1.0	-46.78	280.72	2.93	-43.85
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017362837	1	27	-2.0	-117.77	279.50	2.59	-115.18
COC1=CC(C#N)=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362838	0	34	-1.0	-44.12	294.57	3.82	-40.30
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362839	0	35	-1.0	-47.43	334.07	4.71	-42.72
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017362840	0	32	-1.0	-44.66	292.06	0.99	-43.67
CCOC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=N1	REAL300017362841	0	35	-1.0	-50.05	311.56	1.15	-48.90
CS(=O)(=O)CC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362842	0	38	-1.0	-60.68	347.57	1.74	-58.94
CC(=O)NC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1F	REAL300017362843	0	36	-1.0	-57.34	324.57	2.53	-54.81
CC(=O)N1CCCC2=CC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C21	REAL300017362844	0	43	-1.0	-65.81	355.49	5.17	-60.64
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362845	0	35	-1.0	-47.80	315.31	5.42	-42.38
CCN(CC)S(=O)(=O)C1=CC=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362846	0	46	-1.0	-50.17	399.30	3.25	-46.92
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362847	0	39	-1.0	-51.76	337.26	0.80	-50.96
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C2CC1	REAL300017362848	0	46	-1.0	-58.88	375.31	5.48	-53.40
COC(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(F)(F)F	REAL300017362849	0	38	-1.0	-55.07	346.53	4.97	-50.10
CC(C)C1=CC=C(Cl)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362850	0	38	-1.0	-47.85	320.62	5.42	-42.43
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CSC2=CC=CC=C21	REAL300017362851	0	32	-1.0	-47.02	284.29	4.29	-42.73
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017362852	0	32	-1.0	-46.67	303.03	5.59	-41.08
COCCNC(=O)C1=CC=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362853	0	43	-1.0	-64.23	373.13	1.70	-62.53
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362854	0	42	-1.0	-45.27	350.57	4.99	-40.28
CCOC(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1C	REAL300017362855	0	41	-1.0	-47.35	354.28	5.61	-41.74
CCOC(=O)CC1=CC=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362856	0	41	-1.0	-52.73	360.41	5.86	-46.87
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1OC	REAL300017362857	0	40	-1.0	-58.14	349.33	3.32	-54.82
CCOC(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C(F)C=C1C	REAL300017362858	0	41	-1.0	-48.94	350.92	5.34	-43.60
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017362859	0	35	-1.0	-47.30	324.52	5.55	-41.75
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362860	0	38	-1.0	-50.23	337.16	4.85	-45.38
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017362861	0	39	-1.0	-54.26	335.79	6.92	-47.34
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362862	0	43	-1.0	-53.26	381.68	1.33	-51.93
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=CC=CC=C1Br	REAL300017362863	0	32	-1.0	-48.41	302.92	4.82	-43.59
CCOC(=O)C(=O)C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CN1C	REAL300017362864	0	41	-1.0	-57.39	364.56	4.75	-52.64
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017362865	0	33	-1.0	-50.79	310.29	4.40	-46.39
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017362866	0	32	-1.0	-49.66	294.72	4.40	-45.26
CC1=NC(Cl)=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362867	0	31	-1.0	-47.59	290.22	2.93	-44.66
CC1=NC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C(Br)N1C	REAL300017362868	0	32	-1.0	-55.77	302.92	3.11	-52.66
CC1=NC(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])=C(Br)N1C	REAL300017362868	1	31	-2.0	-129.34	301.12	2.60	-126.74
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017362869	0	30	-1.0	-45.25	285.93	2.39	-42.86
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362870	0	42	-1.0	-63.45	355.55	4.36	-59.09
COC(=O)C1=CC(Br)=C(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])S1	REAL300017362871	0	31	-2.0	-111.74	324.84	3.67	-108.07
COC(=O)C1=CC(Br)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])S1	REAL300017362871	1	32	-1.0	-45.98	325.51	3.67	-42.31
COC(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(F)=C1	REAL300017362872	0	35	-1.0	-55.11	315.38	3.95	-51.16
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362873	0	40	-1.0	-50.10	346.36	2.81	-47.29
CC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(=O)OC(C)C	REAL300017362874	0	44	-1.0	-47.57	374.52	6.33	-41.24
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362875	0	41	-1.0	-56.28	366.20	2.76	-53.52
COCCOC1=C(Cl)C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1Cl	REAL300017362876	0	40	-1.0	-48.32	383.52	4.27	-44.05
COC(=O)C1(CS(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])CCCC1	REAL300017362877	0	41	-1.0	-50.82	336.70	4.68	-46.14
COCC1=CC(Cl)=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362878	0	36	-1.0	-46.88	334.37	3.76	-43.12
CC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1C(F)(F)F	REAL300017362879	0	35	-1.0	-46.58	316.02	5.02	-41.56
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017362880	0	40	-1.0	-48.48	369.67	6.97	-41.51
COC(=O)CC1=CC=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362881	0	38	-1.0	-52.77	338.55	4.94	-47.83
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CCC1=CC=CC=C1Br	REAL300017362882	0	35	-1.0	-51.25	323.05	5.44	-45.81
COC(=O)C1(CS(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])CCC1	REAL300017362883	0	38	-1.0	-52.08	321.19	3.94	-48.14
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017362884	0	29	-1.0	-48.16	295.09	3.72	-44.44
CC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1I	REAL300017362885	0	32	-1.0	-46.17	306.94	5.14	-41.03
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362886	0	42	-1.0	-49.13	372.42	3.90	-45.23
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362887	0	45	-1.0	-48.84	394.28	4.84	-44.00
COC(=O)C1(CS(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])CCCCC1	REAL300017362888	0	44	-1.0	-49.66	347.77	4.99	-44.67
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362889	0	37	-1.0	-54.42	333.02	4.53	-49.89
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])=N1	REAL300017362890	0	30	-2.0	-133.68	287.59	2.14	-131.54
CN1C=C([N+](=O)[O-])C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=N1	REAL300017362890	1	31	-1.0	-59.12	286.25	2.39	-56.73
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-])=C2	REAL300017362891	0	42	-1.0	-52.40	362.34	7.37	-45.03
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017362892	0	32	-1.0	-47.18	317.94	5.25	-41.93
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017362893	0	32	-1.0	-47.61	308.82	4.84	-42.77
COC1=CC=C(Br)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1F	REAL300017362894	0	33	-1.0	-48.57	307.72	3.63	-44.94
COC1=CC=C(Br)C(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])=C1F	REAL300017362894	1	32	-2.0	-127.51	309.43	3.40	-124.11
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362895	0	39	-1.0	-47.61	337.11	5.84	-41.77
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017362896	0	33	-1.0	-48.80	308.70	5.14	-43.66
O=C([O-])C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C(F)C(F)=C1F	REAL300017362897	0	31	-2.0	-96.00	297.36	3.86	-92.14
O=C([O-])C1=CC(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])=C(F)C(F)=C1F	REAL300017362897	1	30	-3.0	-174.05	305.13	3.84	-170.21
CC1=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C(C(N)=O)O1	REAL300017362898	0	33	-1.0	-57.15	302.92	-0.95	-58.10
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1OC	REAL300017362899	0	42	-2.0	-103.97	360.26	4.69	-99.28
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362900	0	35	-2.0	-99.46	302.17	3.98	-95.48
O=C([O-])C1=CC=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1F	REAL300017362901	0	31	-2.0	-133.96	284.96	3.75	-130.21
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017362902	0	38	-1.0	-54.84	324.69	4.24	-50.60
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CSC=C1C(F)F	REAL300017362903	0	29	-1.0	-46.62	276.81	3.68	-42.94
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017362904	0	35	-1.0	-47.68	314.20	5.11	-42.57
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362905	0	45	-1.0	-53.78	379.62	6.41	-47.37
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017362906	0	34	-1.0	-51.74	298.76	4.08	-47.66
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])=CC=C21	REAL300017362907	0	49	-1.0	-56.35	387.03	5.91	-50.44
COC(=O)C1=CN(C)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362908	0	36	-1.0	-60.29	323.99	3.72	-56.57
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C21	REAL300017362909	0	43	-1.0	-50.38	358.13	3.61	-46.77
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017362910	0	44	-1.0	-57.99	372.27	6.16	-51.83
CCC(=O)N1CCC2=CC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C21	REAL300017362911	0	43	-1.0	-70.77	363.37	5.47	-65.30
CSC1=CC=C(OC2=CC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C2)C=C1	REAL300017362912	0	44	-1.0	-50.64	393.14	7.47	-43.17
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017362913	0	39	-1.0	-48.66	330.99	4.10	-44.56
O=C([O-])C1=CC(C(=O)[O-])=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362914	0	33	-3.0	-191.24	318.46	4.63	-186.61
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362915	0	35	-2.0	-107.12	319.69	3.21	-103.91
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362916	0	31	-3.0	-191.40	288.62	2.78	-188.62
O=C([O-])C1=CC=C(O)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362916	1	32	-2.0	-118.11	299.50	1.79	-116.32
O=C([O-])C1=CC=NC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362917	0	30	-2.0	-99.75	284.47	2.43	-97.32
CC1=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(C(=O)[O-])=NN1	REAL300017362918	0	31	-2.0	-140.46	282.29	1.87	-138.59
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362919	0	34	-2.0	-122.01	310.15	5.04	-116.97
O=C([O-])C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C(Cl)O1	REAL300017362920	0	28	-2.0	-96.36	278.81	2.63	-93.73
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017362921	0	35	-1.0	-50.52	329.39	4.44	-46.08
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017362922	0	35	-1.0	-48.87	313.27	0.76	-48.11
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=C(Br)C=CO1	REAL300017362923	0	25	-2.0	-117.56	261.17	1.87	-115.69
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(Br)C=CO1	REAL300017362923	1	26	-1.0	-48.95	264.73	2.08	-46.87
COC1=C(F)C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1F	REAL300017362924	0	33	-1.0	-47.78	308.42	3.09	-44.69
COC1=CC(F)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1F	REAL300017362925	0	33	-1.0	-47.99	296.39	2.67	-45.32
CCCCCOC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(C)C	REAL300017362926	0	54	-1.0	-49.83	437.01	8.15	-41.68
COC1=CC(C(C)C)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C	REAL300017362927	0	45	-1.0	-55.39	366.94	5.62	-49.77
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362928	0	39	-1.0	-58.39	337.28	5.04	-53.35
CCOCCOC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1C(C)C	REAL300017362929	0	52	-1.0	-53.19	428.00	6.00	-47.19
CC1CC2=CC=CC(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])=C2O1	REAL300017362930	0	37	-1.0	-49.10	302.87	4.14	-44.96
CC(C)(C)C1=NC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])S1	REAL300017362931	0	37	-1.0	-47.98	331.23	3.20	-44.78
N#CC1(C2=CC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C2)CC1	REAL300017362932	0	37	-1.0	-48.32	330.79	5.75	-42.57
COC1=C(F)C=CC(F)=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362933	0	33	-1.0	-49.82	298.06	4.16	-45.66
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-]C[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362933	1	32	-2.0	-124.39	300.50	3.83	-120.56
CC1=C(Br)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C(C)S1	REAL300017362934	0	32	-1.0	-49.33	306.88	4.86	-44.47
CC1=CC(Cl)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(Br)=C1	REAL300017362935	0	32	-1.0	-47.75	308.35	5.53	-42.22
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C21	REAL300017362936	0	46	-1.0	-67.92	370.62	5.50	-62.42
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017362937	0	35	-1.0	-51.85	314.76	4.09	-47.76
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C21	REAL300017362938	0	43	-1.0	-57.74	362.11	5.17	-52.57
CN1N=C(Br)C=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362939	0	29	-1.0	-46.93	278.34	1.42	-45.51
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017362940	0	31	-1.0	-46.37	296.45	2.69	-43.68
CC1=NN2C=CC=NC2=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362941	0	34	-1.0	-59.12	303.23	3.15	-55.97
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CNC2=CC(Br)=CC=C12	REAL300017362942	0	33	-1.0	-52.76	308.15	3.70	-49.06
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017362943	0	32	-1.0	-53.18	301.39	4.97	-48.21
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017362944	0	33	-1.0	-49.37	308.20	3.69	-45.68
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017362945	0	32	-1.0	-61.76	306.48	3.20	-58.56
CC1=CC(C)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(C)=C1F	REAL300017362946	0	38	-1.0	-44.58	312.49	5.61	-38.97
COC1=CC=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1OC	REAL300017362947	0	37	-1.0	-51.21	319.13	3.29	-47.92
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017362948	0	38	-1.0	-65.61	330.88	0.75	-64.86
N#CC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1Br	REAL300017362949	0	30	-1.0	-50.87	303.07	4.43	-46.44
COC1=CC=C(F)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1OC	REAL300017362950	0	37	-1.0	-53.44	321.05	3.83	-49.61
COC(=O)C1=C(Br)OC(S(=O)(=O)[N-]C[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362951	0	31	-2.0	-110.59	318.19	2.51	-108.08
COC(=O)C1=C(Br)OC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362951	1	32	-1.0	-51.06	321.19	2.91	-48.15
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(I)S1	REAL300017362952	0	26	-1.0	-47.66	281.73	3.70	-43.96
CN1C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(C2CCCC2)=N1	REAL300017362953	0	42	-1.0	-51.22	351.19	4.54	-46.68
N#CC1=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C2=CC=CC=C2S1	REAL300017362954	0	33	-1.0	-55.77	313.39	5.45	-50.32
O=C([O-])C1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CC=C1OC(F)(F)F	REAL300017362955	0	35	-2.0	-99.75	334.80	4.64	-95.11
O=C([O-])[C@H]1C[C@H]1CNC(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017362956	0	31	-1.0	-55.64	295.65	7.16	-48.48
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017362957	0	33	-1.0	-52.67	301.78	3.11	-49.56
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CNC2=CC=C(Br)C=C12	REAL300017362958	0	33	-1.0	-53.56	306.05	3.66	-49.90
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017362959	0	32	-1.0	-52.91	291.98	2.75	-50.16
O=C([O-])[C@H]1C[C@H]1C[N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017362959	1	31	-2.0	-129.84	289.96	2.37	-127.47
CN1N=NC2=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=CC=C21	REAL300017362960	0	34	-1.0	-64.64	299.90	1.99	-62.65
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017362961	0	29	-2.0	-109.61	293.18	3.24	-106.37
CC1=CC(C)=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1Br	REAL300017362962	0	35	-1.0	-50.67	316.73	5.62	-45.05
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017362963	0	35	-1.0	-45.98	330.78	4.68	-41.30
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017362964	0	32	-1.0	-45.01	281.87	3.32	-41.69
CN1C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C(C2CCC2)=N1	REAL300017362965	0	39	-1.0	-50.73	333.45	4.03	-46.70
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362966	0	47	-1.0	-58.38	376.78	7.66	-50.72
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017362967	0	35	-1.0	-50.80	332.80	5.38	-45.42
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017362968	0	39	-1.0	-48.18	336.51	4.17	-44.01
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017362969	0	33	-1.0	-50.30	298.15	4.42	-45.88
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017362970	0	40	-1.0	-41.21	338.99	5.96	-35.25
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362971	0	42	-1.0	-62.40	352.34	1.94	-60.46
COC1=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017362972	0	38	-1.0	-61.64	327.03	4.72	-56.92
COC(=O)C1=NN(C)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362973	0	35	-1.0	-54.18	312.80	1.64	-52.54
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017362974	0	33	-1.0	-47.34	318.03	4.85	-42.49
COC(=O)C1=CC2=CC=C(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])C=C2C=C1	REAL300017362975	0	41	-1.0	-49.95	363.25	6.44	-43.51
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC(C(F)(F)CC(F)(F)F)=C1	REAL300017362976	0	38	-1.0	-55.28	351.56	6.13	-49.15
CC(C)(C)N1N=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362977	0	38	-1.0	-48.47	306.08	3.00	-45.47
CC(C)(C)N1C=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=N1	REAL300017362978	0	38	-1.0	-48.18	326.07	3.21	-44.97
CC1=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=CN=C1C(F)(F)F	REAL300017362979	0	34	-1.0	-44.97	313.25	3.29	-41.68
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017362980	0	32	-1.0	-46.60	308.04	4.62	-41.98
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017362981	0	29	-1.0	-50.13	284.66	4.09	-46.04
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017362982	0	29	-1.0	-43.66	294.29	3.63	-40.03
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017362983	0	32	-1.0	-43.77	313.49	4.92	-38.85
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017362984	0	32	-1.0	-59.55	281.40	5.08	-54.47
CCCC(=O)C1=CC=CC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362985	0	40	-1.0	-62.63	347.13	5.57	-57.06
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017362986	0	40	-1.0	-50.95	331.24	6.60	-44.35
CC1(C)OC(=O)C2=CC(S(=O)(=O)NC[C@@H]3C[C@@H]3C(=O)[O-])=CC=C21	REAL300017362987	0	39	-1.0	-48.63	342.79	5.23	-43.40
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017362988	0	35	-1.0	-48.08	323.99	4.54	-43.54
N#CC1=CC=C(OC(F)F)C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362989	0	34	-1.0	-40.10	303.39	4.04	-36.06
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362990	0	39	-1.0	-48.46	358.76	4.30	-44.16
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017362991	0	38	-1.0	-62.62	336.72	3.51	-59.11
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017362992	0	29	-1.0	-49.98	282.77	3.94	-46.04
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017362993	0	32	-1.0	-47.14	292.69	5.14	-42.00
COC(=O)C1=C(C)SC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017362994	0	35	-1.0	-47.26	328.73	3.88	-43.38
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017362995	0	36	-1.0	-53.50	309.94	5.40	-48.10
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC2=C(Br)C=NC=C2S1	REAL300017362996	0	31	-1.0	-46.43	316.93	3.75	-42.68
O=C([O-])[C@H]1C[C@H]1CNS(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017362997	0	39	-1.0	-48.42	327.36	4.13	-44.29
CCC(C)N1N=CC=C1S(=O)(=O)NC[C@@H]1C[C@@H]1C(=O)[O-]	REAL300017362998	0	38	-1.0	-45.06	313.72	3.17	-41.89
CNC(=O)NC1=CC=C(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])C=C1	REAL300017362999	0	38	-1.0	-52.58	333.76	1.05	-51.53
CS(=O)(=O)C1=CSC(S(=O)(=O)NC[C@@H]2C[C@@H]2C(=O)[O-])=C1	REAL300017363000	0	32	-1.0	-53.49	316.48	0.03	-53.46
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017365024	0	33	-1.0	-58.80	294.91	6.74	-52.06
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017365025	0	33	-1.0	-49.28	313.24	6.86	-42.42
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017365026	0	33	-1.0	-44.57	296.47	6.33	-38.24
CC1=CC(Br)=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365027	0	33	-1.0	-50.34	300.49	6.63	-43.71
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365028	0	41	-1.0	-48.51	319.01	3.43	-45.08
CSC1=CC=CC=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365029	0	34	-1.0	-54.38	281.73	5.88	-48.50
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365030	0	41	-1.0	-57.88	318.91	5.15	-52.73
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017365031	0	42	-1.0	-57.40	332.39	4.58	-52.82
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1	REAL300017365032	0	36	-1.0	-51.97	337.94	3.49	-48.48
COC1=C(F)C=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017365033	0	36	-1.0	-53.18	321.11	6.23	-46.95
COC(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017365034	0	40	-1.0	-61.87	354.48	5.28	-56.59
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017365035	0	41	-1.0	-59.73	361.64	7.69	-52.04
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(OC)=C1	REAL300017365036	0	40	-1.0	-52.35	335.60	5.85	-46.50
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365037	0	33	-1.0	-49.61	288.41	6.15	-43.46
CC1=CC(C)=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017365038	0	38	-1.0	-61.93	306.81	6.99	-54.94
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017365039	0	38	-1.0	-64.71	323.78	6.79	-57.92
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017365040	0	36	-1.0	-55.04	294.89	1.66	-53.38
CN1C(=O)N(C)C2=CC(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])=CC=C21	REAL300017365041	0	40	-1.0	-62.61	342.88	6.75	-55.86
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017365042	0	35	-1.0	-59.88	306.04	5.54	-54.34
COC1=CC(F)=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(F)=C1	REAL300017365043	0	34	-1.0	-62.23	300.86	5.38	-56.85
CCOC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(C)=C1	REAL300017365044	0	40	-1.0	-53.46	312.41	5.80	-47.66
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365045	0	38	-1.0	-68.41	339.39	2.02	-66.39
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365046	0	39	-1.0	-56.03	306.50	6.78	-49.25
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017365047	0	34	-1.0	-55.12	290.69	5.46	-49.66
CSC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365048	0	34	-1.0	-55.01	297.97	6.38	-48.63
CCCOC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365049	0	42	-1.0	-53.95	355.92	7.74	-46.21
CCC(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365050	0	40	-1.0	-64.23	340.13	5.50	-58.73
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017365051	0	36	-1.0	-48.56	320.26	7.24	-41.32
CCN(CC1=CC=CC=C1)S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365052	0	41	-1.0	-61.30	337.16	7.80	-53.50
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017365053	0	29	-1.0	-43.04	272.93	4.16	-38.88
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017365054	0	36	-1.0	-55.12	294.74	4.96	-50.16
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017365055	0	35	-1.0	-52.59	283.55	5.32	-47.27
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017365056	0	42	-1.0	-63.29	356.46	7.86	-55.43
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017365057	0	30	-1.0	-47.06	264.01	5.39	-41.67
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017365058	0	30	-1.0	-49.60	279.11	5.91	-43.69
CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1C(F)(F)F	REAL300017365059	0	36	-1.0	-62.35	317.22	7.39	-54.96
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017365060	0	36	-1.0	-52.19	330.35	6.52	-45.67
CC1=NN(C)C2=NC=C(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])C=C12	REAL300017365061	0	38	-1.0	-55.78	324.12	5.01	-50.77
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017365062	0	33	-1.0	-56.87	310.47	6.91	-49.96
CC1=NOC2=NC=C(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])C=C12	REAL300017365063	0	34	-1.0	-55.94	297.53	2.27	-53.67
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017365064	0	39	-1.0	-56.34	339.33	8.19	-48.15
COCC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365065	0	37	-1.0	-61.97	317.79	5.59	-56.38
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017365066	0	32	-1.0	-52.35	289.88	6.22	-46.13
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C(C(=O)OC)S1	REAL300017365067	0	39	-1.0	-66.58	353.45	6.57	-60.01
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365068	0	36	-1.0	-57.74	298.04	6.43	-51.31
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017365069	0	33	-1.0	-53.66	297.29	6.70	-46.96
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017365070	0	42	-1.0	-74.51	355.26	3.95	-70.56
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017365071	0	37	-1.0	-52.87	329.40	6.06	-46.81
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017365072	0	30	-1.0	-47.94	280.39	6.07	-41.87
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])=CN=C21	REAL300017365073	0	38	-1.0	-55.61	327.01	2.77	-52.84
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365074	0	35	-2.0	-122.90	294.03	6.34	-116.56
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC=C1Br	REAL300017365075	0	32	-2.0	-126.90	307.49	6.92	-119.98
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365076	0	39	-2.0	-104.32	347.98	4.98	-99.34
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365077	0	40	-2.0	-120.71	339.81	7.03	-113.68
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365078	0	39	-2.0	-122.80	331.15	6.55	-116.25
COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1CC(=O)[O-]	REAL300017365079	0	39	-2.0	-110.08	341.71	6.56	-103.52
CC1=CC(C)=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017365080	0	38	-2.0	-136.63	308.35	6.89	-129.74
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365081	0	36	-2.0	-134.82	296.92	4.28	-130.54
COC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017365082	0	40	-2.0	-131.24	349.85	6.21	-125.03
O=C([O-])C1CC(=O)N(C2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])C=C2)C1	REAL300017365083	0	43	-2.0	-99.92	364.14	7.04	-92.88
CCOC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017365084	0	39	-2.0	-138.64	340.38	7.42	-131.22
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C(Br)S1	REAL300017365085	0	29	-2.0	-119.83	288.56	5.30	-114.53
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CS1	REAL300017365086	0	29	-2.0	-105.69	282.90	5.47	-100.22
CC1=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017365087	0	32	-2.0	-124.16	282.41	4.91	-119.25
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC2=C1OCCO2	REAL300017365088	0	38	-2.0	-136.62	328.23	5.74	-130.88
O=C([O-])CCCOC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1F	REAL300017365089	0	42	-2.0	-99.76	365.66	7.18	-92.58
O=C([O-])COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1Cl	REAL300017365090	0	36	-2.0	-107.39	338.34	7.23	-100.16
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017365091	0	39	-2.0	-107.30	342.34	7.41	-99.89
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017365092	0	45	-2.0	-107.62	384.79	8.34	-99.28
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC(Cl)=C1Cl	REAL300017365093	0	32	-2.0	-121.75	313.95	6.78	-114.97
O=C([O-])C1=CC(Cl)=C(Cl)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365094	0	32	-2.0	-115.61	302.85	6.53	-109.08
O=C([O-])C1=CC(Br)=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])S1	REAL300017365095	0	29	-2.0	-105.33	303.78	6.23	-99.10
CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017365096	0	38	-2.0	-106.83	306.73	6.87	-99.96
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365097	0	35	-2.0	-111.03	289.26	6.17	-104.86
O=C([O-])C1=CC(Br)=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365098	0	32	-2.0	-123.96	307.35	6.58	-117.38
O=C([O-])C1=CC(F)=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365099	0	32	-2.0	-122.15	292.46	6.03	-116.12
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(Cl)=C1	REAL300017365100	0	32	-2.0	-102.05	287.52	6.07	-95.98
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1F	REAL300017365101	0	32	-2.0	-109.45	295.70	6.46	-102.99
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365102	0	35	-2.0	-124.64	302.69	6.72	-117.92
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC(Cl)=C1F	REAL300017365103	0	32	-2.0	-123.60	306.98	6.46	-117.14
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC(F)=C1Cl	REAL300017365104	0	32	-2.0	-120.26	304.63	6.37	-113.89
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1F	REAL300017365105	0	35	-2.0	-123.62	306.33	6.52	-117.10
CCOC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC=C1F	REAL300017365106	0	39	-1.0	-48.33	338.64	6.99	-41.34
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017365107	0	38	-1.0	-65.62	315.78	5.84	-59.78
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017365108	0	30	-1.0	-49.36	265.52	5.53	-43.83
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365109	0	49	-1.0	-59.52	361.31	7.95	-51.57
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017365110	0	33	-1.0	-50.65	303.46	6.93	-43.72
N#CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(Cl)=C1	REAL300017365111	0	31	-1.0	-43.32	279.89	5.91	-37.41
CC(=O)NC1=CC(F)=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1Cl	REAL300017365112	0	37	-1.0	-51.96	327.76	4.83	-47.13
CC1CC2=CC(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])=CC=C2O1	REAL300017365113	0	38	-1.0	-54.01	314.46	5.99	-48.02
COC1=CC(Cl)=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1Cl	REAL300017365114	0	34	-1.0	-55.18	313.77	5.97	-49.21
CCC1=CC=CC(CC)=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365115	0	42	-1.0	-52.14	309.17	7.63	-44.51
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365116	0	42	-1.0	-59.02	333.42	3.83	-55.19
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CS1	REAL300017365117	0	33	-1.0	-56.98	310.07	5.55	-51.43
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365118	0	39	-1.0	-67.34	341.93	7.74	-59.60
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017365119	0	41	-1.0	-54.06	364.30	8.78	-45.28
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017365120	0	36	-1.0	-59.21	329.20	6.56	-52.65
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017365121	0	36	-1.0	-52.00	340.66	6.97	-45.03
COC(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1C	REAL300017365122	0	39	-1.0	-49.97	309.84	6.24	-43.73
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017365123	0	32	-1.0	-53.42	307.10	6.69	-46.73
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365124	0	34	-1.0	-47.84	296.63	5.61	-42.23
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365125	0	42	-1.0	-57.04	331.24	5.50	-51.54
CCOC(=O)N1CCC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])CC1	REAL300017365126	0	44	-1.0	-51.63	346.45	5.21	-46.42
CC1=NC(C2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])C=C2)=CO1	REAL300017365127	0	39	-1.0	-62.07	334.19	4.43	-57.64
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017365128	0	29	-1.0	-47.20	284.16	4.41	-42.79
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017365129	0	33	-1.0	-66.08	292.58	6.23	-59.85
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017365130	0	33	-1.0	-61.94	289.10	4.49	-57.45
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017365131	0	38	-1.0	-61.46	316.47	6.50	-54.96
COC1=CC=C(Cl)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365132	0	34	-1.0	-53.25	288.73	4.77	-48.48
COC(=O)C1=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C2=CC=CC=C2S1	REAL300017365133	0	39	-1.0	-73.37	336.76	8.59	-64.78
COC(=O)CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365134	0	39	-1.0	-60.10	334.75	6.80	-53.30
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017365135	0	37	-1.0	-54.21	300.88	7.20	-47.01
CC1=CC=C(N2C=C(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])C=N2)C=C1	REAL300017365136	0	40	-1.0	-57.55	339.79	7.11	-50.44
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017365137	0	48	-1.0	-61.82	402.37	7.94	-53.88
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017365138	0	48	-1.0	-69.86	402.66	8.04	-61.82
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017365139	0	45	-1.0	-52.44	381.85	6.88	-45.56
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])S1	REAL300017365140	0	32	-1.0	-58.59	296.55	5.79	-52.80
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])C=C21	REAL300017365141	0	41	-1.0	-71.87	342.33	6.88	-64.99
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017365142	0	30	-1.0	-45.24	276.81	6.05	-39.19
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017365143	0	30	-1.0	-57.03	298.90	6.93	-50.10
COC1=CC(C)=CC(C)=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365144	0	40	-1.0	-64.98	323.20	7.26	-57.72
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC=C1C#N	REAL300017365145	0	34	-1.0	-56.24	302.76	6.76	-49.48
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1F	REAL300017365146	0	36	-1.0	-62.41	322.09	6.54	-55.87
COC1=CC=C(Cl)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365147	0	34	-1.0	-55.43	296.65	5.67	-49.76
COC1=CC=C(C)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365148	0	37	-1.0	-59.59	290.77	5.00	-54.59
N#CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1Br	REAL300017365149	0	31	-1.0	-57.34	303.27	6.76	-50.58
COC1=CC(C)=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1Cl	REAL300017365150	0	37	-1.0	-54.83	306.80	5.30	-49.53
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])S1	REAL300017365151	0	36	-1.0	-48.91	325.25	5.71	-43.20
CC(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1F	REAL300017365152	0	37	-1.0	-62.02	323.64	4.85	-57.17
COC1=CC(Cl)=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1OC	REAL300017365153	0	38	-1.0	-57.88	326.98	5.33	-52.55
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017365154	0	34	-1.0	-60.12	308.24	5.49	-54.63
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017365155	0	33	-1.0	-51.40	307.10	6.91	-44.49
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1C	REAL300017365156	0	41	-1.0	-63.59	354.75	2.80	-60.79
CCOC(=O)C1=CC2=CC(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])=CC=C2S1	REAL300017365157	0	42	-1.0	-56.82	372.30	8.45	-48.37
N#CCC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365158	0	34	-1.0	-68.14	304.97	7.03	-61.11
COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(Br)=C1	REAL300017365159	0	34	-1.0	-47.39	291.25	4.89	-42.50
CS(=O)(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=N1	REAL300017365160	0	35	-1.0	-57.00	314.19	0.98	-56.02
CC1=CC2=C(C=C1S(=O)(=O)N1C[C@@H]3C[C@@H]3[C@@H]1C(=O)[O-])OCO2	REAL300017365161	0	36	-1.0	-57.94	300.27	5.05	-52.89
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365162	0	36	-1.0	-46.31	290.94	5.87	-40.44
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017365163	0	30	-1.0	-44.31	275.91	6.01	-38.30
CC1=CC(F)=CC(C)=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365164	0	36	-1.0	-53.25	291.75	7.25	-46.00
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017365165	0	30	-1.0	-47.85	278.39	6.06	-41.79
COC1=CC2=C(C=C1S(=O)(=O)N1C[C@@H]3C[C@@H]3[C@@H]1C(=O)[O-])OCC(=O)N2	REAL300017365166	0	40	-1.0	-58.89	332.21	2.46	-56.43
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017365167	0	31	-1.0	-51.72	279.41	3.60	-48.12
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017365168	0	30	-1.0	-46.93	278.35	5.94	-40.99
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1OC	REAL300017365169	0	40	-1.0	-60.31	344.85	6.57	-53.74
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365170	0	34	-1.0	-54.38	308.83	2.69	-51.69
CCOC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365171	0	37	-1.0	-60.18	314.09	6.09	-54.09
CC1(C)CC2=CC=CC(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])=C2O1	REAL300017365172	0	41	-1.0	-56.69	331.04	6.64	-50.05
N#CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC=C1C(F)(F)F	REAL300017365173	0	34	-1.0	-58.52	319.44	7.03	-51.49
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C(Cl)C=C1Cl	REAL300017365174	0	32	-2.0	-120.53	304.50	6.44	-114.09
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365175	0	36	-2.0	-133.18	308.84	5.78	-127.40
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC=C1O	REAL300017365176	0	33	-2.0	-132.61	300.01	4.47	-128.14
O=C([O-])C=CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365177	0	36	-2.0	-109.79	322.97	7.68	-102.11
O=C([O-])C1=CC=C(Br)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365178	0	32	-2.0	-122.85	290.00	6.12	-116.73
O=C([O-])CCC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365179	0	38	-2.0	-104.12	329.82	7.49	-96.63
O=C([O-])C1=CC=C(F)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365180	0	32	-2.0	-121.91	286.21	5.86	-116.05
O=C([O-])CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365181	0	35	-2.0	-111.41	313.70	7.19	-104.22
COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017365182	0	36	-2.0	-112.70	318.52	6.51	-106.19
O=C([O-])COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365183	0	36	-2.0	-103.87	317.01	6.21	-97.66
O=C([O-])COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1F	REAL300017365184	0	36	-2.0	-109.39	328.53	6.76	-102.63
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(F)=C1	REAL300017365185	0	32	-2.0	-100.91	286.07	5.90	-95.01
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1Cl	REAL300017365186	0	32	-2.0	-106.17	303.67	6.83	-99.34
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365187	0	35	-2.0	-105.30	305.70	6.51	-98.79
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365188	0	40	-2.0	-104.78	355.26	7.80	-96.98
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365189	0	32	-2.0	-112.33	292.42	5.96	-106.37
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017365190	0	38	-2.0	-136.78	321.09	7.03	-129.75
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365191	0	34	-2.0	-96.77	314.13	6.60	-90.17
COC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017365192	0	36	-2.0	-108.25	323.94	6.73	-101.52
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1Br	REAL300017365193	0	32	-2.0	-105.45	307.41	6.92	-98.53
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017365194	0	35	-2.0	-106.48	316.07	7.07	-99.41
CC1=CC(F)=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017365195	0	35	-2.0	-123.38	302.14	6.43	-116.95
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1Cl	REAL300017365196	0	35	-2.0	-124.50	306.13	6.64	-117.86
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017365197	0	35	-2.0	-105.03	322.46	7.39	-97.64
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365198	0	35	-2.0	-98.98	300.96	6.71	-92.27
COC1=CC(Cl)=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017365199	0	36	-2.0	-129.27	314.79	6.16	-123.11
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(OC(F)(F)F)=C1	REAL300017365200	0	36	-2.0	-101.98	325.77	6.25	-95.73
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C([N+](=O)[O-])=C1	REAL300017365201	0	34	-2.0	-106.85	304.52	7.27	-99.58
O=C([O-])C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])S1	REAL300017365202	0	29	-2.0	-111.87	283.60	5.55	-106.32
O=C([O-])CC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365203	0	35	-2.0	-112.00	313.35	7.20	-104.80
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017365204	0	34	-2.0	-106.61	317.92	7.50	-99.11
CC1=CC(C)=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(C)=C1CC(=O)[O-]	REAL300017365205	0	44	-2.0	-119.50	337.82	7.76	-111.74
O=C([O-])C1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1[N+](=O)[O-]	REAL300017365206	0	34	-2.0	-103.24	291.81	7.20	-96.04
CC(C)(C)C1=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C(C(=O)[O-])S1	REAL300017365207	0	41	-2.0	-117.93	345.18	8.35	-109.58
CC1=C(Cl)C=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017365208	0	35	-2.0	-125.88	322.05	7.08	-118.80
CC1=C(F)C=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017365209	0	35	-2.0	-124.99	313.58	6.60	-118.39
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC2=CC=CC=C21	REAL300017365210	0	38	-2.0	-113.41	332.56	8.53	-104.88
N#CC1=C(Cl)C=CC=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365211	0	31	-1.0	-44.37	279.37	5.72	-38.65
CC1=CC=C(C#N)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365212	0	34	-1.0	-56.37	282.04	6.08	-50.29
COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1C(=O)N(C)C	REAL300017365213	0	44	-1.0	-62.93	364.74	5.90	-57.03
CC1CC2=CC(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])=CC(Cl)=C2O1	REAL300017365214	0	38	-1.0	-56.23	336.50	6.99	-49.24
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017365215	0	35	-1.0	-54.08	309.34	7.12	-46.96
CCOC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017365216	0	44	-1.0	-55.20	377.60	8.10	-47.10
CC1=CC=C(Br)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365217	0	33	-1.0	-60.21	293.92	6.91	-53.30
COC(=O)C1=COC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365218	0	33	-1.0	-58.74	297.52	4.12	-54.62
COC1=CC=CC=C1N1C=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=N1	REAL300017365219	0	41	-1.0	-62.35	345.12	6.09	-56.26
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017365220	0	32	-1.0	-56.02	289.43	4.79	-51.23
CC(=O)N(C)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365221	0	40	-1.0	-64.33	336.60	6.07	-58.26
COC1=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])SC=C1	REAL300017365222	0	31	-1.0	-68.42	284.80	4.22	-64.20
CC(=O)NC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC=C1C	REAL300017365223	0	40	-1.0	-69.71	336.95	5.60	-64.11
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)CCCC(F)(F)F	REAL300017365224	0	32	-1.0	-61.16	287.55	5.54	-55.62
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017365225	0	35	-1.0	-61.64	304.88	5.59	-56.05
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=C2NC(=O)COC2=CC=C1	REAL300017365226	0	36	-1.0	-50.34	296.47	2.81	-47.53
CN1CCCC2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])C=C21	REAL300017365227	0	42	-1.0	-65.13	337.24	6.43	-58.70
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017365228	0	32	-1.0	-45.66	292.13	4.62	-41.04
CC1=CC=C(Cl)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365229	0	33	-1.0	-60.99	291.17	6.81	-54.18
COC1=CC=CC(OC)=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365230	0	38	-1.0	-68.48	316.74	6.18	-62.30
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CN=C1Cl	REAL300017365231	0	32	-1.0	-52.87	287.72	4.55	-48.32
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017365232	0	36	-1.0	-60.79	314.11	4.92	-55.87
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017365233	0	29	-1.0	-51.15	283.96	5.64	-45.51
CC(C)(C)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])S1	REAL300017365234	0	39	-1.0	-53.07	330.01	7.08	-45.99
CC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1C#N	REAL300017365235	0	34	-1.0	-71.99	294.94	6.58	-65.41
COC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC(OC)=C1	REAL300017365236	0	38	-1.0	-58.22	316.78	3.95	-54.27
N#CC1=CC=C(Cl)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365237	0	31	-1.0	-49.53	279.86	5.86	-43.67
CN1C=NC2=CC(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])=CC=C21	REAL300017365238	0	36	-1.0	-72.42	311.42	7.19	-65.23
CC1=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017365239	0	38	-1.0	-64.28	300.29	6.87	-57.41
CCC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1CC	REAL300017365240	0	42	-1.0	-61.15	339.82	8.44	-52.71
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365241	0	38	-1.0	-44.84	303.95	6.69	-38.15
CC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1Cl	REAL300017365242	0	33	-1.0	-49.87	278.00	6.08	-43.79
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C(C)O1	REAL300017365243	0	36	-1.0	-57.93	308.87	4.77	-53.16
CC1=C(C)SC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365244	0	33	-1.0	-53.92	289.15	5.78	-48.14
NC1=NC=C(Cl)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365245	0	31	-1.0	-49.85	273.03	3.14	-46.71
CCC1=NC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])S1	REAL300017365246	0	32	-1.0	-57.27	292.76	4.47	-52.80
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017365247	0	36	-1.0	-57.44	292.16	6.93	-50.51
COC(=O)C1=NSC=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365248	0	32	-1.0	-67.89	290.40	4.20	-63.69
COC(=O)C1=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])SC=N1	REAL300017365249	0	32	-1.0	-56.63	292.41	3.94	-52.69
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC(C)=C1F	REAL300017365250	0	36	-1.0	-57.14	309.99	7.20	-49.94
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017365251	0	38	-1.0	-78.98	322.30	4.32	-74.66
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017365252	0	41	-1.0	-59.65	327.54	3.84	-55.81
COC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CN1C	REAL300017365253	0	37	-1.0	-50.89	318.66	5.43	-45.46
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017365254	0	29	-1.0	-54.94	274.52	4.55	-50.39
CC(C)C(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365255	0	41	-1.0	-63.25	345.68	7.67	-55.58
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017365256	0	33	-1.0	-53.13	305.90	6.79	-46.34
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017365257	0	33	-1.0	-46.31	304.07	6.80	-39.51
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017365258	0	30	-1.0	-65.50	278.82	6.66	-58.84
COC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CN=C1Cl	REAL300017365259	0	33	-1.0	-45.88	297.89	3.36	-42.52
N#CC1=CC=C(F)C(CS(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365260	0	34	-1.0	-56.06	310.04	6.67	-49.39
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=N1	REAL300017365261	0	35	-1.0	-52.94	308.19	4.15	-48.79
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017365262	0	29	-1.0	-56.23	281.12	5.15	-51.08
COCC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365263	0	37	-1.0	-55.50	312.86	5.09	-50.41
COC1=CC(C#N)=CC=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365264	0	35	-1.0	-50.64	301.63	5.59	-45.05
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365265	0	36	-1.0	-57.68	329.10	6.57	-51.11
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017365266	0	33	-1.0	-49.70	290.74	3.02	-46.68
CCOC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=N1	REAL300017365267	0	36	-1.0	-49.92	306.45	2.99	-46.93
CS(=O)(=O)CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365268	0	39	-1.0	-67.85	342.82	3.56	-64.29
CC(=O)NC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC=C1F	REAL300017365269	0	37	-1.0	-72.01	323.62	4.86	-67.15
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])C=C21	REAL300017365270	0	44	-1.0	-83.61	353.87	7.36	-76.25
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017365271	0	33	-1.0	-51.87	280.22	4.00	-47.87
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365272	0	36	-1.0	-49.61	300.33	6.68	-42.93
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365273	0	40	-1.0	-68.50	341.22	2.71	-65.79
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])C=C2CC1	REAL300017365274	0	47	-1.0	-59.00	370.59	7.34	-51.66
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1C(F)(F)F	REAL300017365275	0	39	-1.0	-53.80	347.67	7.33	-46.47
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365276	0	39	-1.0	-50.72	320.15	7.43	-43.29
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CSC2=CC=CC=C21	REAL300017365277	0	33	-1.0	-51.79	285.52	6.47	-45.32
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017365278	0	33	-1.0	-51.82	295.36	6.93	-44.89
COCCNC(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365279	0	44	-1.0	-64.25	374.27	4.06	-60.19
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365280	0	43	-1.0	-64.85	356.49	6.77	-58.08
CCOC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC=C1C	REAL300017365281	0	42	-1.0	-57.04	355.60	7.96	-49.08
CCOC(=O)CC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365282	0	42	-1.0	-67.07	361.53	8.22	-58.85
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1OC	REAL300017365283	0	41	-1.0	-51.94	346.86	5.21	-46.73
CCOC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C(F)C=C1C	REAL300017365284	0	42	-1.0	-53.47	352.84	7.47	-46.00
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017365285	0	36	-1.0	-60.92	324.56	7.91	-53.01
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365286	0	39	-1.0	-58.29	334.40	6.87	-51.42
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017365287	0	40	-1.0	-67.09	336.98	9.26	-57.83
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365288	0	44	-1.0	-56.60	376.93	3.14	-53.46
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)CC1=CC=CC=C1Br	REAL300017365289	0	33	-1.0	-53.54	300.52	6.81	-46.73
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CN1C	REAL300017365290	0	42	-1.0	-62.12	359.07	6.65	-55.47
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017365291	0	34	-1.0	-62.80	310.85	6.49	-56.31
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017365292	0	33	-1.0	-53.58	289.97	6.22	-47.36
CC1=NC(Cl)=CC=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365293	0	32	-1.0	-46.02	273.44	4.12	-41.90
CC1=NC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C(Br)N1C	REAL300017365294	0	33	-1.0	-70.30	303.55	5.31	-64.99
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017365295	0	31	-1.0	-45.00	280.82	4.18	-40.82
COC(=O)C(C)(C)CS(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365296	0	38	-1.0	-51.05	307.41	5.30	-45.75
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365297	0	43	-1.0	-61.78	356.57	6.74	-55.04
COC(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(F)=C1	REAL300017365298	0	36	-1.0	-46.67	312.40	5.99	-40.68
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365299	0	41	-1.0	-57.64	351.95	4.83	-52.81
CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1C(=O)OC(C)C	REAL300017365300	0	45	-1.0	-57.50	369.95	8.26	-49.24
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365301	0	42	-1.0	-59.04	361.44	4.58	-54.46
COC(=O)C1(CS(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])CCCC1	REAL300017365302	0	42	-1.0	-58.45	333.11	7.04	-51.41
COCC1=CC(Cl)=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365303	0	37	-1.0	-54.49	329.28	5.59	-48.90
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC=C1C(F)(F)F	REAL300017365304	0	36	-1.0	-55.89	317.22	7.38	-48.51
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017365305	0	41	-1.0	-53.11	364.72	8.77	-44.34
COC(=O)CC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365306	0	39	-1.0	-67.45	339.67	7.30	-60.15
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)CCC1=CC=CC=C1Br	REAL300017365307	0	36	-1.0	-59.18	325.67	7.83	-51.35
COC(=O)C1(CS(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])CCC1	REAL300017365308	0	39	-1.0	-56.75	320.17	5.90	-50.85
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017365309	0	30	-1.0	-56.71	295.31	6.05	-50.66
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365310	0	43	-1.0	-54.79	367.66	5.72	-49.07
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365311	0	46	-1.0	-64.07	389.30	6.70	-57.37
COC(=O)C1(CS(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])CCCCC1	REAL300017365312	0	45	-1.0	-59.21	332.83	7.55	-51.66
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365313	0	38	-1.0	-66.34	333.39	6.62	-59.72
CN1C=C([N+](=O)[O-])C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=N1	REAL300017365314	0	32	-1.0	-70.69	285.43	4.64	-66.05
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CNC2=CC=CC=C21	REAL300017365315	0	34	-1.0	-67.95	294.04	5.73	-62.22
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)N1C[C@@H]3C[C@@H]3[C@@H]1C(=O)[O-])=C2	REAL300017365316	0	43	-1.0	-64.07	357.29	9.22	-54.85
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017365317	0	33	-1.0	-48.62	313.09	7.25	-41.37
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017365318	0	33	-1.0	-48.56	303.96	6.84	-41.72
COC1=CC=C(Br)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1F	REAL300017365319	0	34	-1.0	-69.57	309.64	5.82	-63.75
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365320	0	40	-1.0	-50.25	330.61	7.71	-42.54
CC(C)(CCS(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-])C1CC1	REAL300017365321	0	42	-1.0	-60.04	326.86	7.33	-52.71
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017365322	0	34	-1.0	-60.20	308.75	7.47	-52.73
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)CCCC1=CC=CC=C1	REAL300017365323	0	39	-1.0	-51.92	325.03	7.76	-44.16
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C(F)C(F)=C1F	REAL300017365324	0	32	-2.0	-110.60	296.67	5.96	-104.64
CC1=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C(C(N)=O)O1	REAL300017365325	0	34	-1.0	-62.09	290.57	0.82	-61.27
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1OC	REAL300017365326	0	43	-2.0	-129.31	357.90	6.57	-122.74
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365327	0	36	-2.0	-109.92	309.27	5.76	-104.16
O=C([O-])C1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1F	REAL300017365328	0	32	-2.0	-104.47	285.28	5.81	-98.66
CCCC1=CC=CC=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365329	0	39	-1.0	-56.07	303.61	7.69	-48.38
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017365330	0	39	-1.0	-62.93	322.24	6.25	-56.68
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CSC=C1C(F)F	REAL300017365331	0	30	-1.0	-48.07	260.97	4.93	-43.14
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017365332	0	36	-1.0	-61.72	314.24	7.46	-54.26
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365333	0	46	-1.0	-61.83	381.02	8.74	-53.09
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017365334	0	35	-1.0	-53.67	286.77	5.47	-48.20
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])=CC=C21	REAL300017365335	0	50	-1.0	-73.82	388.81	8.22	-65.60
COC(=O)C1=CN(C)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365336	0	37	-1.0	-69.53	324.35	6.00	-63.53
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])C=C21	REAL300017365337	0	44	-1.0	-60.32	358.27	5.93	-54.39
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017365338	0	45	-1.0	-71.43	373.75	8.49	-62.94
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])C=C21	REAL300017365339	0	44	-1.0	-71.84	363.97	7.77	-64.07
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017365340	0	37	-1.0	-57.33	307.68	4.99	-52.34
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=NN1C1CCC1	REAL300017365341	0	37	-1.0	-57.36	310.50	5.68	-51.68
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017365342	0	40	-1.0	-55.72	327.75	6.28	-49.44
O=C([O-])C1=CC(C(=O)[O-])=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365343	0	34	-3.0	-191.11	319.60	6.99	-184.12
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365344	0	36	-2.0	-104.60	309.00	5.01	-99.59
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365345	0	32	-3.0	-207.05	286.32	4.53	-202.52
O=C([O-])C1=CC=C(O)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365345	1	33	-2.0	-110.84	297.92	4.11	-106.73
O=C([O-])C1=CC=NC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365346	0	31	-2.0	-117.57	282.85	4.45	-113.12
CC1=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(C(=O)[O-])=NN1	REAL300017365347	0	32	-2.0	-114.72	281.28	4.06	-110.66
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365348	0	35	-2.0	-132.36	292.64	6.27	-126.09
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C(Cl)O1	REAL300017365349	0	29	-2.0	-112.99	280.94	4.81	-108.18
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017365350	0	36	-1.0	-59.87	329.58	6.79	-53.08
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017365351	0	36	-1.0	-57.45	308.17	2.63	-54.82
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=C(Br)C=CO1	REAL300017365352	0	27	-1.0	-59.94	263.21	4.61	-55.33
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CN=C2CCCCN12	REAL300017365353	0	37	-1.0	-59.69	297.08	5.26	-54.43
COC1=C(F)C=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1F	REAL300017365354	0	34	-1.0	-54.11	308.60	5.41	-48.70
COC1=CC(F)=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1F	REAL300017365355	0	34	-1.0	-58.87	303.96	5.31	-53.56
CCCCCOC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1C(C)C	REAL300017365356	0	55	-1.0	-61.07	437.22	10.46	-50.61
COC1=CC(C(C)C)=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1C	REAL300017365357	0	46	-1.0	-56.11	344.64	6.76	-49.35
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365358	0	40	-1.0	-58.86	326.69	6.79	-52.07
CCOCCOC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1C(C)C	REAL300017365359	0	53	-1.0	-63.49	428.21	8.32	-55.17
CC1=CSC(C)=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365360	0	33	-1.0	-49.69	270.36	5.01	-44.68
CC1CC2=CC=CC(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])=C2O1	REAL300017365361	0	38	-1.0	-56.54	310.44	5.98	-50.56
CC(C)(C)C1=NC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])S1	REAL300017365362	0	38	-1.0	-54.26	325.98	5.01	-49.25
N#CC1(C2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])C=C2)CC1	REAL300017365363	0	38	-1.0	-60.26	330.97	8.04	-52.22
COC1=C(F)C=CC(F)=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365364	0	34	-1.0	-61.46	300.67	6.46	-55.00
CC1=C(Br)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C(C)S1	REAL300017365365	0	33	-1.0	-50.79	292.54	6.12	-44.67
CC1=CC(Cl)=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(Br)=C1	REAL300017365366	0	33	-1.0	-59.39	309.18	7.75	-51.64
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])C=C21	REAL300017365367	0	47	-1.0	-82.66	370.71	7.80	-74.86
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017365368	0	36	-1.0	-61.70	314.20	6.36	-55.34
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])C=C21	REAL300017365369	0	44	-1.0	-71.14	363.08	7.41	-63.73
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CSC=C1Cl	REAL300017365370	0	27	-1.0	-46.74	254.79	4.65	-42.09
CN1N=C(Br)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365371	0	30	-1.0	-49.99	277.35	3.55	-46.44
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017365372	0	32	-1.0	-49.71	291.47	4.56	-45.15
CC1=NN2C=CC=NC2=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365373	0	35	-1.0	-73.18	305.31	5.36	-67.82
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1	REAL300017365374	0	39	-1.0	-54.23	301.28	5.37	-48.86
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017365375	0	34	-1.0	-48.62	308.01	5.75	-42.87
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC2=NON=C2C=C1	REAL300017365376	0	31	-1.0	-56.10	277.91	4.62	-51.48
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017365377	0	33	-1.0	-54.64	296.04	6.84	-47.80
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017365378	0	34	-1.0	-61.74	315.35	6.32	-55.42
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017365379	0	33	-1.0	-74.25	308.02	5.56	-68.69
CN1N=C(C2CC2)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365380	0	37	-1.0	-53.00	307.71	5.10	-47.90
CC1=CC(C)=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(C)=C1F	REAL300017365381	0	39	-1.0	-59.24	316.25	8.02	-51.22
COC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1OC	REAL300017365382	0	38	-1.0	-52.39	307.27	5.24	-47.15
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017365383	0	39	-1.0	-72.32	331.04	3.09	-69.23
N#CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC=C1Br	REAL300017365384	0	31	-1.0	-58.55	303.29	6.75	-51.80
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=COC2=CC=CC=C21	REAL300017365385	0	33	-1.0	-63.10	290.39	6.06	-57.04
COC1=CC=C(F)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1OC	REAL300017365386	0	38	-1.0	-65.17	324.08	5.86	-59.31
COC(=O)C1=C(Br)OC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365387	0	33	-1.0	-58.14	321.45	5.23	-52.91
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(I)S1	REAL300017365388	0	27	-1.0	-57.54	283.04	6.06	-51.48
CN1C=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(C2CCCC2)=N1	REAL300017365389	0	43	-1.0	-62.62	345.22	6.53	-56.09
N#CC1=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C2=CC=CC=C2S1	REAL300017365390	0	34	-1.0	-66.06	312.16	7.78	-58.28
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC=C1OC(F)(F)F	REAL300017365391	0	36	-2.0	-104.34	335.02	6.99	-97.35
CN1C=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(C2CC2)=N1	REAL300017365392	0	37	-1.0	-52.10	304.30	4.92	-47.18
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1C(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017365393	0	32	-1.0	-61.78	294.72	9.97	-51.81
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017365394	0	34	-1.0	-53.75	296.72	4.95	-48.80
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017365395	0	34	-1.0	-68.20	315.39	6.34	-61.86
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017365396	0	33	-1.0	-66.29	293.02	4.87	-61.42
CN1N=NC2=C(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])C=CC=C21	REAL300017365397	0	35	-1.0	-55.78	298.29	3.74	-52.04
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017365398	0	30	-2.0	-101.74	290.50	5.02	-96.72
CC1=CC(C)=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1Br	REAL300017365399	0	36	-1.0	-53.71	300.95	6.66	-47.05
CC1(C)CCCN(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C1	REAL300017365400	0	41	-1.0	-59.87	317.22	6.21	-53.66
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017365401	0	36	-1.0	-55.32	330.84	6.98	-48.34
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017365402	0	33	-1.0	-52.48	284.53	5.51	-46.97
CN1C=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(C2CCC2)=N1	REAL300017365403	0	40	-1.0	-60.97	328.60	6.01	-54.96
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365404	0	48	-1.0	-57.29	355.85	8.64	-48.65
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017365405	0	36	-1.0	-55.57	333.94	7.74	-47.83
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=C(Cl)SC=C1	REAL300017365406	0	27	-1.0	-48.82	257.17	4.67	-44.15
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017365407	0	40	-1.0	-49.70	331.69	5.95	-43.75
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017365408	0	34	-1.0	-64.35	302.40	6.98	-57.37
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017365409	0	41	-1.0	-56.89	349.32	8.07	-48.82
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365410	0	43	-1.0	-67.04	347.59	3.76	-63.28
COC1=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017365411	0	39	-1.0	-73.82	328.28	6.82	-67.00
CCCC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365412	0	39	-1.0	-60.94	327.11	8.08	-52.86
COC(=O)C1=NN(C)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365413	0	36	-1.0	-57.44	311.57	3.77	-53.67
N#CC1=CC=C(F)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365414	0	31	-1.0	-49.28	272.56	5.22	-44.06
CN1N=C2CCCC2=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365415	0	37	-1.0	-58.35	308.71	5.37	-52.98
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017365416	0	34	-1.0	-53.11	319.17	7.21	-45.90
COC(=O)C1=CC2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])C=C2C=C1	REAL300017365417	0	42	-1.0	-57.18	357.90	8.34	-48.84
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC(C(F)(F)CC(F)(F)F)=C1	REAL300017365418	0	39	-1.0	-60.30	351.74	8.46	-51.84
CC(C)(C)N1N=CC=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365419	0	39	-1.0	-52.85	303.61	4.89	-47.96
CC(C)(C)N1C=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=N1	REAL300017365420	0	39	-1.0	-50.97	322.03	5.04	-45.93
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CNN=C1C1CCC1	REAL300017365421	0	37	-1.0	-50.34	296.18	4.03	-46.31
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CN=C1C(F)(F)F	REAL300017365422	0	35	-1.0	-46.24	308.61	5.25	-40.99
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017365423	0	33	-1.0	-48.88	302.92	6.42	-42.46
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017365424	0	30	-1.0	-47.17	263.54	4.89	-42.28
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017365425	0	30	-1.0	-52.42	294.51	5.99	-46.43
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)N1CCC(F)(F)CC1	REAL300017365426	0	35	-1.0	-55.71	292.24	5.14	-50.57
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017365427	0	33	-1.0	-51.61	314.67	7.27	-44.34
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017365428	0	33	-1.0	-46.93	269.37	5.76	-41.17
CCCC(=O)C1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365429	0	41	-1.0	-63.98	347.32	7.90	-56.08
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017365430	0	41	-1.0	-63.68	332.23	8.90	-54.78
CC1(C)OC(=O)C2=CC(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])=CC=C21	REAL300017365431	0	40	-1.0	-68.83	337.37	7.08	-61.75
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017365432	0	36	-1.0	-58.32	325.03	6.88	-51.44
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)N1CC2=CC=CC=C2C1	REAL300017365433	0	36	-1.0	-59.36	305.35	6.29	-53.07
N#CC1=CC=C(OC(F)F)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365434	0	35	-1.0	-56.11	312.99	5.89	-50.22
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365435	0	40	-1.0	-51.68	354.00	6.12	-45.56
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017365436	0	39	-1.0	-63.09	332.47	5.38	-57.71
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017365437	0	30	-1.0	-45.26	265.93	4.53	-40.73
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC(C2CC2)=C1	REAL300017365438	0	37	-1.0	-63.22	311.99	7.98	-55.24
COC1=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=CS1	REAL300017365439	0	31	-1.0	-54.20	275.78	3.89	-50.31
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017365440	0	33	-1.0	-53.39	285.02	6.48	-46.91
COC(=O)C1=C(C)SC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365441	0	36	-1.0	-53.86	322.20	5.74	-48.12
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017365442	0	37	-1.0	-50.51	306.96	7.44	-43.07
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017365443	0	40	-1.0	-51.97	319.99	5.94	-46.03
CCC(C)N1N=CC=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365444	0	39	-1.0	-52.21	313.36	4.99	-47.22
CNC(=O)NC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365445	0	39	-1.0	-64.81	334.72	3.32	-61.49
CS(=O)(=O)C1=CSC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365446	0	33	-1.0	-66.71	316.69	2.35	-64.36
CN(C1CCCCCC1)S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365447	0	44	-1.0	-60.53	334.66	6.80	-53.73
COC1=CC(F)=C(F)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365448	0	34	-1.0	-52.23	292.59	5.32	-46.91
CN1C=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(C2CCOCC2)=N1	REAL300017365449	0	44	-1.0	-52.38	344.02	4.00	-48.38
CC(F)(F)C1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365450	0	36	-1.0	-57.72	315.93	7.40	-50.32
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017365451	0	34	-1.0	-62.73	301.97	5.45	-57.28
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017365452	0	45	-1.0	-59.07	358.72	8.44	-50.63
COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])S1	REAL300017365453	0	31	-1.0	-59.16	286.67	4.31	-54.85
CC1=CC(C)=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C2=NC=CC=C12	REAL300017365454	0	41	-1.0	-61.43	318.43	7.91	-53.52
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017365455	0	38	-1.0	-57.49	318.70	5.94	-51.55
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CN(CCF)N=C1	REAL300017365456	0	33	-1.0	-55.60	290.05	4.03	-51.57
CCOCC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365457	0	40	-1.0	-62.05	339.65	6.55	-55.50
O=C([O-])C1=C(F)C=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1F	REAL300017365458	0	32	-2.0	-102.38	288.79	5.88	-96.50
O=C([O-])C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC(F)=C1F	REAL300017365459	0	32	-2.0	-122.27	297.09	6.02	-116.25
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365460	0	40	-1.0	-55.25	334.91	6.61	-48.64
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017365461	0	43	-1.0	-50.78	344.25	6.25	-44.53
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017365462	0	41	-1.0	-53.73	347.01	8.26	-45.47
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC(C)=C1Br	REAL300017365463	0	36	-1.0	-57.87	320.65	7.61	-50.26
CCN1N=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1Cl	REAL300017365464	0	33	-1.0	-50.71	293.97	4.14	-46.57
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017365465	0	34	-1.0	-60.05	312.77	7.56	-52.49
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)N1C[C@@H]3C[C@@H]3[C@@H]1C(=O)[O-])=C2	REAL300017365466	0	36	-1.0	-52.44	342.16	6.67	-45.77
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017365467	0	30	-1.0	-59.12	292.68	6.71	-52.41
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017365468	0	32	-1.0	-42.08	293.36	4.52	-37.56
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017365469	0	35	-1.0	-67.69	316.87	6.92	-60.77
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017365470	0	35	-1.0	-52.28	302.49	5.99	-46.29
CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C2=CC=CC=C12	REAL300017365471	0	39	-1.0	-58.39	309.92	7.81	-50.58
COC1=CC=C(Br)C(F)=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365472	0	34	-1.0	-60.81	315.47	6.57	-54.24
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017365473	0	37	-1.0	-57.58	315.40	5.74	-51.84
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])=CC=C21	REAL300017365474	0	44	-1.0	-52.12	362.37	6.87	-45.25
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017365475	0	30	-1.0	-60.28	290.30	6.48	-53.80
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])O1	REAL300017365476	0	36	-1.0	-68.56	326.76	2.14	-66.42
CN1C=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300017365477	0	40	-1.0	-53.98	330.46	6.45	-47.53
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017365478	0	36	-1.0	-65.79	335.72	3.18	-62.61
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C=CC1=CC=C(F)C=C1	REAL300017365479	0	34	-1.0	-49.97	297.69	6.68	-43.29
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017365480	0	34	-1.0	-61.44	316.02	7.65	-53.79
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017365481	0	34	-1.0	-49.76	312.56	7.24	-42.52
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017365482	0	34	-1.0	-61.95	306.79	7.18	-54.77
COC(=O)C1CCCCN1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365483	0	41	-1.0	-67.44	324.40	6.50	-60.94
CC1(C)CCC(C)(C)C2=CC(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])=CC=C21	REAL300017365484	0	52	-1.0	-61.52	392.42	10.05	-51.47
N#CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017365485	0	33	-1.0	-63.16	308.23	6.69	-56.47
COC1=CC=C(C=C(C)S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365486	0	41	-1.0	-53.23	334.34	6.38	-46.85
COC(=O)C=CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365487	0	40	-1.0	-61.13	349.72	7.73	-53.40
CCOC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=NN1	REAL300017365488	0	36	-1.0	-60.36	323.33	3.67	-56.69
CCOC(=O)C1=N[N-]C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365488	1	35	-2.0	-114.90	311.68	3.56	-111.34
CCOC(=O)C1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=N[N-]1	REAL300017365488	1	35	-2.0	-115.05	311.92	3.55	-111.50
COC1=CSC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1OC	REAL300017365489	0	35	-1.0	-62.23	315.73	3.92	-58.31
CC1(C)[C@@H]2CC[C@@]1(C)CN(C(=O)N1C[C@@H]3C[C@@H]3[C@@H]1C(=O)[O-])C2	REAL300017365490	0	47	-1.0	-67.71	323.28	10.19	-57.52
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL300017365491	0	42	-1.0	-60.10	322.71	6.33	-53.77
CN(CCC1=CC=CC=C1)S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365492	0	41	-1.0	-58.25	339.02	7.55	-50.70
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1C(=O)N(C1=CC=CC=C1)C1=CC=CC=C1	REAL300017365493	0	41	-1.0	-68.63	321.23	11.63	-57.00
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1C(=O)N1CCC(CC2=CC=CC=C2)CC1	REAL300017365494	0	47	-1.0	-66.63	353.40	11.75	-54.88
CC(C)(C)OC(=O)N1CCN(C(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])CC1	REAL300017365495	0	48	-1.0	-67.06	357.50	8.32	-58.74
CN(C(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-])C1CCS(=O)(=O)C1	REAL300017365496	0	37	-1.0	-74.90	294.23	4.33	-70.57
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365497	0	49	-1.0	-66.89	369.96	9.10	-57.79
COC1=C(Br)C=CC(F)=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365498	0	34	-1.0	-61.17	314.87	7.03	-54.14
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017365499	0	34	-1.0	-59.14	300.72	6.11	-53.03
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017365500	0	34	-1.0	-56.29	299.97	4.94	-51.35
CN1N=C2C=CC=CC2=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365501	0	36	-1.0	-54.69	296.11	4.99	-49.70
CN1C=CC2=CC(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])=CC=C21	REAL300017365502	0	37	-1.0	-64.50	316.77	7.59	-56.91
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017365503	0	33	-1.0	-43.20	268.13	5.91	-37.29
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017365504	0	39	-1.0	-54.18	336.45	5.90	-48.28
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017365505	0	27	-1.0	-47.16	282.00	5.51	-41.65
CN1N=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1Cl	REAL300017365506	0	30	-1.0	-50.71	272.08	3.26	-47.45
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365507	0	43	-1.0	-64.01	356.08	8.18	-55.83
CC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC2=C1N(C)C(=O)C2(C)C	REAL300017365508	0	47	-1.0	-54.64	375.65	7.34	-47.30
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017365509	0	33	-1.0	-58.42	319.42	7.24	-51.18
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017365510	0	35	-1.0	-62.14	314.53	6.47	-55.67
COC(=O)[C@@H]1CCCN1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365511	0	38	-1.0	-57.32	310.78	5.26	-52.06
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=C(I)C=CS1	REAL300017365512	0	27	-1.0	-47.46	264.27	5.00	-42.46
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017365513	0	41	-1.0	-59.82	353.20	8.74	-51.08
CC(F)(F)C1=CC=CC=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365514	0	36	-1.0	-53.94	282.79	6.07	-47.87
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017365515	0	35	-1.0	-48.06	312.45	3.98	-44.08
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017365516	0	31	-1.0	-48.03	294.97	4.19	-43.84
COCN1N=CC=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365517	0	34	-1.0	-53.54	287.76	1.50	-52.04
CC1=CC(Cl)=NC=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365518	0	32	-1.0	-52.69	274.18	4.22	-48.47
C=C(C)COC1=CC=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365519	0	41	-1.0	-67.35	346.36	7.49	-59.86
CCN1C=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(C2CC2)=N1	REAL300017365520	0	40	-1.0	-52.05	325.72	5.79	-46.26
CC1=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C2=NSN=C2C=C1	REAL300017365521	0	34	-1.0	-70.96	296.33	4.93	-66.03
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017365522	0	36	-1.0	-54.21	319.87	8.21	-46.00
CC(=O)OC1CCN(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C1	REAL300017365523	0	38	-1.0	-60.83	322.83	5.06	-55.77
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017365524	0	40	-1.0	-54.29	348.73	9.29	-45.00
CCC1=CC(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=CC=C1Br	REAL300017365525	0	36	-1.0	-56.78	321.82	7.75	-49.03
CC1=NN(C2CCCC2)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365526	0	43	-1.0	-53.84	340.37	6.30	-47.54
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC(Cl)=CS1	REAL300017365527	0	27	-1.0	-55.16	271.55	5.37	-49.79
COCCC1=CC=C(OC)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365528	0	44	-1.0	-58.21	356.55	5.67	-52.54
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017365529	0	36	-1.0	-51.97	304.87	7.74	-44.23
CN1N=C2CCOCC2=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365530	0	38	-1.0	-51.69	302.77	2.74	-48.95
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC=C1C1CC1	REAL300017365531	0	37	-1.0	-55.69	280.57	6.67	-49.02
CC1(C)CCN(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])CC1	REAL300017365532	0	41	-1.0	-58.55	315.66	5.93	-52.62
CC(=O)OCC1CCN(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])CC1	REAL300017365533	0	44	-1.0	-63.11	357.95	6.59	-56.52
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365534	0	44	-1.0	-68.90	374.06	6.20	-62.70
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017365535	0	40	-1.0	-60.23	327.33	3.63	-56.60
COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(C)=N1	REAL300017365536	0	36	-1.0	-49.78	287.44	2.39	-47.39
COC1=NC=C(C)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365537	0	36	-1.0	-54.19	301.75	3.24	-50.95
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017365538	0	45	-1.0	-53.83	360.62	5.81	-48.02
COC1=NC=C(Cl)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365539	0	33	-1.0	-49.94	294.51	3.01	-46.93
COC1=NC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1C	REAL300017365540	0	36	-1.0	-53.58	304.39	2.75	-50.83
CC(C)CN1C=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=N1	REAL300017365541	0	39	-1.0	-57.48	320.32	5.48	-52.00
CC1=NN(C(C)C)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365542	0	39	-1.0	-50.50	313.46	4.58	-45.92
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017365543	0	29	-1.0	-54.64	280.73	4.31	-50.33
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017365544	0	34	-1.0	-56.99	325.69	7.96	-49.03
COC(=O)C1=NC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1C	REAL300017365545	0	38	-1.0	-53.89	325.37	4.70	-49.19
N#CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365546	0	33	-1.0	-54.73	285.75	6.78	-47.95
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=NN1CC1CC1	REAL300017365547	0	37	-1.0	-55.56	309.39	6.08	-49.48
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017365548	0	37	-1.0	-56.64	307.42	6.42	-50.22
COC1=NOC(CS(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365549	0	33	-1.0	-53.28	289.97	1.76	-51.52
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)N1CCC2=CC=CN=C21	REAL300017365550	0	35	-1.0	-63.53	297.97	6.23	-57.30
CC1=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=NN1C(C)C	REAL300017365551	0	39	-1.0	-58.49	314.74	4.98	-53.51
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017365552	0	37	-1.0	-60.39	322.63	8.05	-52.34
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CN=CC(C(F)F)=C1	REAL300017365553	0	32	-1.0	-54.10	286.68	4.43	-49.67
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300017365554	0	44	-1.0	-54.35	368.37	9.02	-45.33
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017365555	0	37	-1.0	-56.21	319.29	7.58	-48.63
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1C(=O)N1CCC(C(F)(F)F)CC1	REAL300017365556	0	37	-1.0	-66.21	292.43	8.46	-57.75
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CNC2=CC(Cl)=CC=C21	REAL300017365557	0	34	-1.0	-48.78	303.47	5.65	-43.13
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1C(=O)N1CC=C(Br)CC1	REAL300017365558	0	32	-1.0	-65.21	269.36	8.13	-57.08
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017365559	0	33	-1.0	-53.32	290.01	6.16	-47.16
CN(C1CCS(=O)(=O)C1)S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365560	0	38	-1.0	-63.34	320.83	1.68	-61.66
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)N1CC2CCC(C1)O2	REAL300017365561	0	37	-1.0	-58.14	293.94	3.94	-54.20
O=C([O-])C1CC2=CC=C(S(=O)(=O)N3C[C@@H]4C[C@@H]4[C@@H]3C(=O)[O-])C=C2C1	REAL300017365562	0	39	-2.0	-112.68	330.46	7.81	-104.87
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017365563	0	37	-1.0	-54.09	285.92	6.59	-47.50
CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(Cl)=C1Cl	REAL300017365564	0	33	-1.0	-60.01	302.17	7.16	-52.85
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017365565	0	34	-1.0	-45.52	303.67	5.11	-40.41
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017365566	0	37	-1.0	-51.71	323.84	6.37	-45.34
COC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C(C(F)F)=C1	REAL300017365567	0	37	-1.0	-68.00	308.20	6.19	-61.81
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C(=O)[O-]	REAL300017365568	0	36	-1.0	-51.73	319.05	3.55	-48.18
CC1=CC=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C2=NC=CC=C12	REAL300017365569	0	38	-1.0	-62.90	312.35	6.91	-55.99
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1C(=O)N1CC(OCC2=CC=CC=C2)C1	REAL300017365570	0	42	-1.0	-66.89	340.77	9.21	-57.68
CC(C)(C)OC(=O)NC1CN(C(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C1	REAL300017365571	0	45	-1.0	-68.88	352.11	6.02	-62.86
CC(=O)OCC1CCN(C(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])CC1	REAL300017365572	0	43	-1.0	-70.27	332.39	9.12	-61.15
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)N1CC=C(Br)CC1	REAL300017365573	0	33	-1.0	-56.40	294.23	5.53	-50.87
CCC1=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017365574	0	35	-2.0	-125.57	295.83	5.41	-120.16
CC1=CC=C(OC(C)C)C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300017365575	0	43	-1.0	-56.50	341.10	7.37	-49.13
CC1=C(S(=O)(=O)N2C[C@@H]3C[C@@H]3[C@@H]2C(=O)[O-])C=C(Cl)S1	REAL300017365576	0	30	-1.0	-52.02	272.63	5.45	-46.57
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21	REAL300017365577	0	37	-1.0	-48.08	325.77	6.14	-41.94
O=C([O-])[C@H]1[C@H]2C[C@H]2CN1S(=O)(=O)C1=C2CCCCN2N=C1	REAL300017365578	0	37	-1.0	-57.26	302.91	4.97	-52.29
CCN1C=C(S(=O)(=O)NC2CCCCC23CCC3)C=C1C(=O)[O-]	REAL300017365579	0	46	-1.0	-52.84	364.40	6.62	-46.22
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1CCCCC12CCC2	REAL300017365580	0	51	-1.0	-55.16	384.30	8.30	-46.86
O=C([O-])C1=CC2=C(CCCC2)C(S(=O)(=O)NC2CCCCC23CCC3)=C1	REAL300017365581	0	52	-1.0	-57.13	389.41	9.03	-48.10
O=C([O-])C1=CC2=C(CCC2)C(S(=O)(=O)NC2CCCCC23CCC3)=C1	REAL300017365582	0	49	-1.0	-57.41	381.23	8.35	-49.06
O=C([O-])C1=CC=C(Cl)C(S(=O)(=O)NC2CCCCC23CCC3)=C1	REAL300017365583	0	42	-1.0	-48.23	350.17	7.02	-41.21
O=C([O-])C1=CC(S(=O)(=O)NC2CCCCC23CCC3)=CC=C1Cl	REAL300017365584	0	42	-1.0	-50.61	348.06	6.79	-43.82
O=C([O-])C1=CC=CC(S(=O)(=O)NC2CCCCC23CCC3)=C1	REAL300017365585	0	42	-1.0	-52.84	335.53	6.40	-46.44
CC1=CC=C(S(=O)(=O)NC2CCCCC23CCC3)C=C1C(=O)[O-]	REAL300017365586	0	45	-1.0	-52.25	351.54	6.93	-45.32
O=C([O-])C1=CC=C(S(=O)(=O)NC2CCCCC23CCC3)C=C1	REAL300017365587	0	42	-1.0	-48.05	335.48	6.41	-41.64
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2CCCCC23CCC3)=C1C	REAL300017365588	0	48	-1.0	-57.43	366.42	7.66	-49.77
O=C([O-])CC1=CC=C(S(=O)(=O)NC2CCCCC23CCC3)S1	REAL300017365589	0	42	-1.0	-47.23	350.90	6.37	-40.86
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1CCCCC12CCC2	REAL300017365590	0	45	-1.0	-55.84	351.42	7.35	-48.49
O=C([O-])C1=CSC(S(=O)(=O)NC2CCCCC23CCC3)=C1	REAL300017365591	0	39	-1.0	-49.13	326.73	5.39	-43.74
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1CCCCC12CCC2	REAL300017365592	0	48	-1.0	-55.45	368.85	8.21	-47.24
CN1C=C(S(=O)(=O)NC2CCCCC23CCC3)C=C1C(=O)[O-]	REAL300017365593	0	43	-1.0	-51.94	343.06	5.77	-46.17
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COC1=CC(Cl)=C(S(=O)(=O)NC2CCCCC23CCC3)C=C1C(=O)[O-]	REAL300017365652	0	46	-1.0	-53.81	373.83	6.98	-46.83
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CC(C)(C)C1=C(S(=O)(=O)NC2CCCCC23CCC3)C=C(C(=O)[O-])S1	REAL300017365659	0	51	-1.0	-49.30	380.53	8.00	-41.30
CC1=C(Cl)C=C(S(=O)(=O)NC2CCCCC23CCC3)C=C1C(=O)[O-]	REAL300017365660	0	45	-1.0	-46.41	365.43	7.36	-39.05
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CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NC1CCCCC12CCC2	REAL300017365672	0	45	-1.0	-56.59	356.16	7.38	-49.21
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CCC1=C(S(=O)(=O)NC2CCCCC23CCC3)C=C(C(=O)[O-])O1	REAL300017365677	0	45	-1.0	-52.69	361.20	6.33	-46.36
CCN1C=C(S(=O)(=O)NCCC2CC=CCC2)C=C1C(=O)[O-]	REAL300017365678	0	43	-1.0	-52.73	357.48	6.18	-46.55
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1CC=CCC1	REAL300017365679	0	48	-1.0	-55.14	383.57	8.07	-47.07
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CC1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C=C1C(=O)[O-]	REAL300017365685	0	42	-1.0	-53.63	349.52	6.61	-47.02
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CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCCC2CC=CCC2)=C1C	REAL300017365687	0	45	-1.0	-56.97	361.05	7.40	-49.57
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CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1CC=CCC1	REAL300017365689	0	42	-1.0	-55.63	344.09	6.87	-48.76
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CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1CC=CCC1	REAL300017365691	0	45	-1.0	-55.39	361.06	7.77	-47.62
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CC1=C(C(=O)[O-])SC(S(=O)(=O)NCCC2CC=CCC2)=C1	REAL300017365693	0	39	-1.0	-47.88	338.44	5.65	-42.23
CC1=C(C(=O)[O-])C(S(=O)(=O)NCCC2CC=CCC2)=C(C)O1	REAL300017365694	0	42	-1.0	-55.24	343.73	6.33	-48.91
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CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NCCC1CC=CCC1	REAL300017365696	0	42	-1.0	-48.79	338.63	6.71	-42.08
CCC1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C=C1C(=O)[O-]	REAL300017365697	0	45	-1.0	-52.02	363.39	7.15	-44.87
CC1=CC(S(=O)(=O)NCCC2CC=CCC2)=CC=C1C(=O)[O-]	REAL300017365698	0	42	-1.0	-48.18	345.46	6.51	-41.67
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O=C([O-])C1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C=C1C(F)(F)F	REAL300017365700	0	42	-1.0	-47.59	359.56	6.78	-40.81
CC1=C(S(=O)(=O)NCCC2CC=CCC2)C=C(C(=O)[O-])S1	REAL300017365701	0	39	-1.0	-54.37	338.42	5.93	-48.44
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1CC=CCC1	REAL300017365702	0	42	-1.0	-49.72	349.12	6.91	-42.81
O=C([O-])C1=CC(S(=O)(=O)NCCC2CC=CCC2)=CC=C1Br	REAL300017365703	0	39	-1.0	-49.69	345.70	6.45	-43.24
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C=C1	REAL300017365704	0	46	-1.0	-45.70	385.81	4.55	-41.15
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NCCC1CC=CCC1	REAL300017365705	0	47	-1.0	-54.76	381.32	7.09	-47.67
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NCCC1CC=CCC1	REAL300017365706	0	46	-1.0	-51.08	372.15	6.58	-44.50
COC1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C=C1CC(=O)[O-]	REAL300017365707	0	46	-1.0	-55.44	379.92	6.10	-49.34
CC1=CC(C)=C(S(=O)(=O)NCCC2CC=CCC2)C=C1C(=O)[O-]	REAL300017365708	0	45	-1.0	-55.45	360.03	7.40	-48.05
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1CC=CCC1	REAL300017365709	0	43	-1.0	-57.16	352.84	4.91	-52.25
COC1=CC(S(=O)(=O)NCCC2CC=CCC2)=CC(C(=O)[O-])=C1OC	REAL300017365710	0	47	-1.0	-54.65	387.64	5.77	-48.88
O=C([O-])C1CC(=O)N(C2=CC=C(S(=O)(=O)NCCC3CC=CCC3)C=C2)C1	REAL300017365711	0	50	-1.0	-44.03	406.20	7.02	-37.01
CCOC1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C=C1C(=O)[O-]	REAL300017365712	0	46	-1.0	-58.94	378.59	6.94	-52.00
O=C([O-])C1=CC(S(=O)(=O)NCCC2CC=CCC2)=C(Br)S1	REAL300017365713	0	36	-1.0	-46.72	327.52	5.27	-41.45
O=C([O-])C1=CC(S(=O)(=O)NCCC2CC=CCC2)=CS1	REAL300017365714	0	36	-1.0	-51.15	320.97	4.98	-46.17
CC1=C(S(=O)(=O)NCCC2CC=CCC2)C=C(C(=O)[O-])O1	REAL300017365715	0	39	-1.0	-53.20	334.06	5.06	-48.14
O=C([O-])C1=CC(S(=O)(=O)NCCC2CC=CCC2)=CC2=C1OCCO2	REAL300017365716	0	45	-1.0	-56.32	371.49	5.74	-50.58
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C=C1F	REAL300017365717	0	49	-1.0	-51.90	409.19	7.22	-44.68
O=C([O-])COC1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C=C1Cl	REAL300017365718	0	43	-1.0	-48.79	376.55	6.79	-42.00
CC1=CC(S(=O)(=O)NCCC2CC=CCC2)=CC=C1OCC(=O)[O-]	REAL300017365719	0	46	-1.0	-48.71	380.59	6.96	-41.75
CC1=CC(S(=O)(=O)NCCC2CC=CCC2)=CC=C1OCCCC(=O)[O-]	REAL300017365720	0	52	-1.0	-49.73	423.04	7.89	-41.84
O=C([O-])C1=CC(S(=O)(=O)NCCC2CC=CCC2)=CC(Cl)=C1Cl	REAL300017365721	0	39	-1.0	-46.30	356.99	6.81	-39.49
O=C([O-])C1=CC(Cl)=C(Cl)C(S(=O)(=O)NCCC2CC=CCC2)=C1	REAL300017365722	0	39	-1.0	-44.10	346.20	6.49	-37.61
O=C([O-])C1=CC(Br)=C(S(=O)(=O)NCCC2CC=CCC2)S1	REAL300017365723	0	36	-1.0	-44.23	337.75	5.50	-38.73
CC1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C(C)=C1C(=O)[O-]	REAL300017365724	0	45	-1.0	-52.54	362.85	7.50	-45.04
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCCC1CC=CCC1	REAL300017365725	0	42	-1.0	-49.80	344.06	6.87	-42.93
O=C([O-])C1=CC(Br)=CC(S(=O)(=O)NCCC2CC=CCC2)=C1	REAL300017365726	0	39	-1.0	-47.18	350.61	6.58	-40.60
O=C([O-])C1=CC(F)=CC(S(=O)(=O)NCCC2CC=CCC2)=C1	REAL300017365727	0	39	-1.0	-46.99	335.72	6.03	-40.96
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C(Cl)=C1	REAL300017365728	0	39	-1.0	-45.28	330.88	6.02	-39.26
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C=C1F	REAL300017365729	0	39	-1.0	-50.76	333.84	6.00	-44.76
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1CC=CCC1	REAL300017365730	0	42	-1.0	-50.25	357.83	7.29	-42.96
O=C([O-])C1=CC(S(=O)(=O)NCCC2CC=CCC2)=CC(Cl)=C1F	REAL300017365731	0	39	-1.0	-49.15	350.02	6.49	-42.66
O=C([O-])C1=CC(S(=O)(=O)NCCC2CC=CCC2)=CC(F)=C1Cl	REAL300017365732	0	39	-1.0	-46.16	347.67	6.40	-39.76
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCCC2CC=CCC2)=C1F	REAL300017365733	0	42	-1.0	-48.47	347.95	6.36	-42.11
O=C([O-])C1=CC(S(=O)(=O)NCCC2CC=CCC2)=C(Cl)C=C1Cl	REAL300017365734	0	39	-1.0	-45.97	343.61	6.42	-39.55
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1CC=CCC1	REAL300017365735	0	43	-1.0	-54.67	349.84	5.80	-48.87
O=C([O-])C1=CC(S(=O)(=O)NCCC2CC=CCC2)=CC=C1O	REAL300017365736	0	40	-1.0	-53.74	338.25	4.01	-49.73
O=C([O-])C=CC1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C=C1	REAL300017365737	0	43	-1.0	-50.40	360.80	7.25	-43.15
O=C([O-])C1=CC=C(Br)C(S(=O)(=O)NCCC2CC=CCC2)=C1	REAL300017365738	0	39	-1.0	-48.25	345.86	6.72	-41.53
O=C([O-])CCC1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C=C1	REAL300017365739	0	45	-1.0	-47.95	372.92	7.55	-40.40
O=C([O-])C1=CC=C(F)C(S(=O)(=O)NCCC2CC=CCC2)=C1	REAL300017365740	0	39	-1.0	-48.06	327.67	5.73	-42.33
O=C([O-])CC1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C=C1	REAL300017365741	0	42	-1.0	-48.77	351.52	6.74	-42.03
COC1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C=C1C(=O)[O-]	REAL300017365742	0	43	-1.0	-58.13	356.73	6.03	-52.10
O=C([O-])COC1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C=C1	REAL300017365743	0	43	-1.0	-48.30	360.42	6.24	-42.06
O=C([O-])COC1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C=C1F	REAL300017365744	0	43	-1.0	-50.75	366.74	6.31	-44.44
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C(F)=C1	REAL300017365745	0	39	-1.0	-45.29	327.50	5.73	-39.56
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C=C1Cl	REAL300017365746	0	39	-1.0	-47.11	341.94	6.37	-40.74
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NCCC2CC=CCC2)=C1	REAL300017365747	0	42	-1.0	-54.11	347.25	6.36	-47.75
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C=C1	REAL300017365748	0	47	-1.0	-48.81	393.06	7.37	-41.44
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)NCCC2CC=CCC2)=C1	REAL300017365749	0	39	-1.0	-42.84	333.94	5.80	-37.04
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)[N-]CCC2CC=CCC2)=C1	REAL300017365749	1	38	-2.0	-95.21	338.97	5.71	-89.50
CC1=CC(S(=O)(=O)NCCC2CC=CCC2)=CC(C(=O)[O-])=C1C	REAL300017365750	0	45	-1.0	-54.67	366.25	7.13	-47.54
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)NCCC2CC=CCC2)=C1	REAL300017365751	0	41	-1.0	-44.56	357.51	6.63	-37.93
COC1=CC(S(=O)(=O)NCCC2CC=CCC2)=C(Cl)C=C1C(=O)[O-]	REAL300017365752	0	43	-1.0	-50.30	358.33	6.08	-44.22
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C=C1Br	REAL300017365753	0	39	-1.0	-46.34	345.55	6.46	-39.88
CC1=CC(S(=O)(=O)NCCC2CC=CCC2)=CC(C(=O)[O-])=C1F	REAL300017365754	0	42	-1.0	-54.59	354.29	6.62	-47.97
CC1=CC(F)=C(S(=O)(=O)NCCC2CC=CCC2)C=C1C(=O)[O-]	REAL300017365755	0	42	-1.0	-47.74	343.74	6.27	-41.47
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCCC2CC=CCC2)=C1Cl	REAL300017365756	0	42	-1.0	-49.11	349.74	6.61	-42.50
CC1=CC(S(=O)(=O)NCCC2CC=CCC2)=CC(C(=O)[O-])=C1Cl	REAL300017365757	0	42	-1.0	-51.28	360.67	6.92	-44.36
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NCCC1CC=CCC1	REAL300017365758	0	42	-1.0	-44.38	355.96	7.15	-37.23
COC1=CC(Cl)=C(S(=O)(=O)NCCC2CC=CCC2)C=C1C(=O)[O-]	REAL300017365759	0	43	-1.0	-53.85	358.35	6.09	-47.76
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C(OC(F)(F)F)=C1	REAL300017365760	0	43	-1.0	-45.91	366.09	6.30	-39.61
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2CC=CCC2)C([N+](=O)[O-])=C1	REAL300017365761	0	41	-1.0	-43.29	346.79	7.46	-35.83
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2CC=CCC2)S1	REAL300017365762	0	36	-1.0	-47.63	321.72	5.10	-42.53
O=C([O-])CC1=CC=CC(S(=O)(=O)NCCC2CC=CCC2)=C1	REAL300017365763	0	42	-1.0	-51.51	351.49	6.74	-44.77
O=C([O-])C1=CC(S(=O)(=O)NCCC2CC=CCC2)=CC=C1[N+](=O)[O-]	REAL300017365764	0	41	-1.0	-60.39	356.00	7.06	-53.33
CC1=CC(C)=C(S(=O)(=O)NCCC2CC=CCC2)C(C)=C1CC(=O)[O-]	REAL300017365765	0	51	-1.0	-49.65	386.87	8.48	-41.17
O=C([O-])C1=CC=CC(S(=O)(=O)NCCC2CC=CCC2)=C1[N+](=O)[O-]	REAL300017365766	0	41	-1.0	-55.63	353.03	7.81	-47.82
CC(C)(C)C1=C(S(=O)(=O)NCCC2CC=CCC2)C=C(C(=O)[O-])S1	REAL300017365767	0	48	-1.0	-49.27	379.88	7.75	-41.52
CC1=C(Cl)C=C(S(=O)(=O)NCCC2CC=CCC2)C=C1C(=O)[O-]	REAL300017365768	0	42	-1.0	-47.98	363.05	7.03	-40.95
CC1=C(F)C=C(S(=O)(=O)NCCC2CC=CCC2)C=C1C(=O)[O-]	REAL300017365769	0	42	-1.0	-47.42	354.25	6.64	-40.78
O=C([O-])C1=CC(S(=O)(=O)NCCC2CC=CCC2)=CC2=CC=CC=C21	REAL300017365770	0	45	-1.0	-58.41	370.36	8.09	-50.32
O=C([O-])C1=CC(S(=O)(=O)NCCC2CC=CCC2)=C(F)C(F)=C1F	REAL300017365771	0	39	-1.0	-43.88	338.23	5.80	-38.08
O=C([O-])C1=CC(S(=O)(=O)[N-]CCC2CC=CCC2)=C(F)C(F)=C1F	REAL300017365771	1	38	-2.0	-92.23	343.35	5.72	-86.51
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NCCC2CC=CCC2)=C1OC	REAL300017365772	0	50	-1.0	-49.67	409.34	6.54	-43.13
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCCC1CC=CCC1	REAL300017365773	0	43	-1.0	-48.24	349.74	5.80	-42.44
O=C([O-])C1=CC=CC(S(=O)(=O)NCCC2CC=CCC2)=C1F	REAL300017365774	0	39	-1.0	-54.10	325.90	5.70	-48.40
O=C([O-])C1=CC(C(=O)[O-])=CC(S(=O)(=O)NCCC2CC=CCC2)=C1	REAL300017365775	0	41	-2.0	-109.49	357.72	6.53	-102.96
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NCCC2CC=CCC2)=C1	REAL300017365776	0	43	-1.0	-50.90	358.13	5.08	-45.82
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)NCCC2CC=CCC2)=C1	REAL300017365777	0	39	-2.0	-105.60	327.85	4.59	-101.01
O=C([O-])C1=CC=C(O)C(S(=O)(=O)NCCC2CC=CCC2)=C1	REAL300017365777	1	40	-1.0	-51.84	338.89	3.70	-48.14
O=C([O-])C1=CC=NC(S(=O)(=O)NCCC2CC=CCC2)=C1	REAL300017365778	0	38	-1.0	-47.59	325.67	4.08	-43.51
CC1=C(S(=O)(=O)NCCC2CC=CCC2)C(C(=O)[O-])=NN1	REAL300017365779	0	39	-1.0	-58.16	322.38	3.87	-54.29
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1CC=CCC1	REAL300017365780	0	42	-1.0	-56.96	348.60	6.89	-50.07
O=C([O-])C1=CC(S(=O)(=O)NCCC2CC=CCC2)=C(Cl)O1	REAL300017365781	0	36	-1.0	-46.00	320.96	4.58	-41.42
O=C([O-])C1=CC(S(=O)(=O)NCCC2CC=CCC2)=CC=C1OC(F)(F)F	REAL300017365782	0	43	-1.0	-51.17	373.23	6.51	-44.66
O=C([O-])C1=C(F)C=CC(S(=O)(=O)NCCC2CC=CCC2)=C1F	REAL300017365783	0	39	-1.0	-55.43	330.41	5.73	-49.70
O=C([O-])C1=CC(S(=O)(=O)NCCC2CC=CCC2)=CC(F)=C1F	REAL300017365784	0	39	-1.0	-49.30	340.14	6.06	-43.24
O=C([O-])C1CC2=CC=C(S(=O)(=O)NCCC3CC=CCC3)C=C2C1	REAL300017365785	0	46	-1.0	-49.32	374.76	7.85	-41.47
CCC1=C(S(=O)(=O)NCCC2CC=CCC2)C=C(C(=O)[O-])O1	REAL300017365786	0	42	-1.0	-52.81	354.08	5.88	-46.93
CCN1C=C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)C=C1C(=O)[O-]	REAL300017365787	0	46	-1.0	-55.81	397.06	6.83	-48.98
O=C([O-])C1=CC=CC(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)=C1	REAL300017365788	0	42	-1.0	-55.78	369.11	6.61	-49.17
CC1=CC=C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)C=C1C(=O)[O-]	REAL300017365789	0	45	-1.0	-58.66	385.18	7.14	-51.52
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)C=C1	REAL300017365790	0	42	-1.0	-53.70	369.01	6.62	-47.08
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)=C1C	REAL300017365791	0	48	-1.0	-63.26	400.63	8.05	-55.21
O=C([O-])CC1=CC=C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)S1	REAL300017365792	0	42	-1.0	-52.72	383.62	6.56	-46.16
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1=CC=NN1C1=CC=CC=C1	REAL300017365793	0	45	-1.0	-61.98	383.52	7.51	-54.47
O=C([O-])C1=CSC(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)=C1	REAL300017365794	0	39	-1.0	-52.74	362.22	5.64	-47.10
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1=CC=NN1C1=CC=CC=C1	REAL300017365795	0	48	-1.0	-62.75	403.77	8.53	-54.22
CN1C=C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)C=C1C(=O)[O-]	REAL300017365796	0	43	-1.0	-55.23	375.67	5.96	-49.27
CC1=C(C(=O)[O-])SC(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)=C1	REAL300017365797	0	42	-1.0	-53.65	378.23	6.29	-47.36
CC1=C(C(=O)[O-])C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)=C(C)O1	REAL300017365798	0	45	-1.0	-59.97	383.52	6.98	-52.99
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NCCC1=CC=NN1C1=CC=CC=C1	REAL300017365799	0	45	-1.0	-52.14	378.18	7.37	-44.77
CCC1=CC=C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)C=C1C(=O)[O-]	REAL300017365800	0	48	-1.0	-54.79	403.18	7.79	-47.00
CC1=CC(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300017365801	0	45	-1.0	-52.89	384.56	7.14	-45.75
CC1=C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)C=C(C(=O)[O-])S1	REAL300017365802	0	42	-1.0	-60.41	377.32	6.57	-53.84
CC1=CC(C)=C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)C=C1C(=O)[O-]	REAL300017365803	0	48	-1.0	-61.90	400.73	7.96	-53.94
O=C([O-])C1=CC(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)=CS1	REAL300017365804	0	39	-1.0	-57.19	360.68	5.65	-51.54
CC1=C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)C=C(C(=O)[O-])O1	REAL300017365805	0	42	-1.0	-58.85	372.98	5.73	-53.12
CC1=CC=C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)C(C)=C1C(=O)[O-]	REAL300017365806	0	48	-1.0	-55.22	402.25	8.12	-47.10
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCCC1=CC=NN1C1=CC=CC=C1	REAL300017365807	0	45	-1.0	-55.13	384.06	7.53	-47.60
O=C([O-])C1=CC(F)=CC(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)=C1	REAL300017365808	0	42	-1.0	-50.83	375.53	6.67	-44.16
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)C=C1F	REAL300017365809	0	42	-1.0	-55.97	373.62	6.65	-49.32
O=C([O-])C1=CC(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)=CC=C1O	REAL300017365810	0	43	-1.0	-57.03	377.90	4.65	-52.38
O=C([O-])C=CC1=CC=C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)C=C1	REAL300017365811	0	46	-1.0	-55.94	400.48	7.91	-48.03
O=C([O-])CCC1=CC=C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)C=C1	REAL300017365812	0	48	-1.0	-53.15	412.67	8.20	-44.95
O=C([O-])C1=CC=C(F)C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)=C1	REAL300017365813	0	42	-1.0	-51.21	367.25	6.36	-44.85
O=C([O-])CC1=CC=C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)C=C1	REAL300017365814	0	45	-1.0	-53.57	391.27	7.39	-46.18
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)C(F)=C1	REAL300017365815	0	42	-1.0	-50.69	367.25	6.37	-44.32
CC1=CC(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)=CC(C(=O)[O-])=C1C	REAL300017365816	0	48	-1.0	-61.06	405.81	7.78	-53.28
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)S1	REAL300017365817	0	39	-1.0	-52.94	361.30	5.75	-47.19
O=C([O-])CC1=CC=CC(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)=C1	REAL300017365818	0	45	-1.0	-55.05	391.28	7.38	-47.67
O=C([O-])C1=CC=CC(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)=C1F	REAL300017365819	0	42	-1.0	-60.47	365.48	6.33	-54.14
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)=C1	REAL300017365820	0	42	-2.0	-109.16	367.43	5.23	-103.93
O=C([O-])C1=CC=C(O)C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)=C1	REAL300017365820	1	43	-1.0	-58.01	378.75	4.29	-53.72
O=C([O-])C1=CC=NC(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)=C1	REAL300017365821	0	41	-1.0	-50.92	365.25	4.73	-46.19
CC1=C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)C(C(=O)[O-])=NN1	REAL300017365822	0	42	-1.0	-60.47	362.03	4.51	-55.96
O=C([O-])C1=CC(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)=C(Cl)O1	REAL300017365823	0	39	-1.0	-49.78	360.55	5.22	-44.56
CCC1=C(S(=O)(=O)NCCC2=CC=NN2C2=CC=CC=C2)C=C(C(=O)[O-])O1	REAL300017365824	0	45	-1.0	-60.32	396.67	6.65	-53.67
CCN1C=C(S(=O)(=O)NCCC2=CC=C(OC)N=C2)C=C1C(=O)[O-]	REAL300017365825	0	42	-1.0	-56.22	371.21	2.76	-53.46
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2C(C)C)C=N1	REAL300017365826	0	47	-1.0	-59.49	397.07	4.64	-54.85
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCCC3)C=N1	REAL300017365827	0	48	-1.0	-61.44	398.79	5.23	-56.21
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCC3)C=N1	REAL300017365828	0	45	-1.0	-61.86	386.11	4.45	-57.41
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2Cl)C=N1	REAL300017365829	0	38	-1.0	-51.50	344.79	2.60	-48.90
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(Cl)C(C(=O)[O-])=C2)C=N1	REAL300017365830	0	38	-1.0	-55.52	355.70	2.94	-52.58
COC1=CC=C(CCNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)C=N1	REAL300017365831	0	38	-1.0	-55.90	343.20	2.55	-53.35
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C=N1	REAL300017365832	0	41	-1.0	-56.71	359.22	3.08	-53.63
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C=N1	REAL300017365833	0	38	-1.0	-53.45	343.18	2.56	-50.89
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC(C)=C2C)C=N1	REAL300017365834	0	44	-1.0	-61.50	374.79	3.99	-57.51
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(CC(=O)[O-])S2)C=N1	REAL300017365835	0	38	-1.0	-51.90	357.78	2.49	-49.41
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2C)C=N1	REAL300017365836	0	41	-1.0	-60.22	357.84	3.46	-56.76
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CS2)C=N1	REAL300017365837	0	35	-1.0	-53.07	336.38	1.57	-51.50
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1=CC=C(OC)N=C1	REAL300017365838	0	44	-1.0	-59.79	374.95	4.33	-55.46
COC1=CC=C(CCNS(=O)(=O)C2=CN(C)C(C(=O)[O-])=C2)C=N1	REAL300017365839	0	39	-1.0	-55.50	349.84	1.89	-53.61
COC1=CC=C(CCNS(=O)(=O)C2=CC(C)=C(C(=O)[O-])S2)C=N1	REAL300017365840	0	38	-1.0	-52.48	352.31	2.24	-50.24
COC1=CC=C(CCNS(=O)(=O)C2=C(C)OC(C)=C2C(=O)[O-])C=N1	REAL300017365841	0	41	-1.0	-57.32	357.60	2.92	-54.40
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=C(F)C=C2Cl)C=N1	REAL300017365842	0	38	-1.0	-52.24	349.37	2.63	-49.61
COC1=CC=C(CCNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2C)C=N1	REAL300017365843	0	41	-1.0	-52.44	352.35	3.29	-49.15
CCC1=CC=C(S(=O)(=O)NCCC2=CC=C(OC)N=C2)C=C1C(=O)[O-]	REAL300017365844	0	44	-1.0	-56.56	377.44	3.74	-52.82
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(C(=O)[O-])C(C)=C2)C=N1	REAL300017365845	0	41	-1.0	-52.87	359.20	3.09	-49.78
COC1=CC=C(CCNS(=O)(=O)C2=C(C)SC(C(=O)[O-])=C2)C=N1	REAL300017365846	0	38	-1.0	-59.06	352.17	2.50	-56.56
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2C)C=N1	REAL300017365847	0	41	-1.0	-54.38	363.00	3.49	-50.89
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(C(=O)NCC(=O)[O-])C=C2)C=N1	REAL300017365848	0	45	-1.0	-50.58	399.66	1.14	-49.44
COC1=CC=C(CCNS(=O)(=O)C2=CC(C=CC(=O)[O-])=CC=C2OC)C=N1	REAL300017365849	0	46	-1.0	-57.34	395.06	3.66	-53.68
COC1=CC=C(CCNS(=O)(=O)C2=CC(CC(=O)[O-])=CC=C2OC)C=N1	REAL300017365850	0	45	-1.0	-53.20	385.90	3.15	-50.05
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(OC)C(CC(=O)[O-])=C2)C=N1	REAL300017365851	0	45	-1.0	-59.72	393.66	2.68	-57.04
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=C(C)C=C2C)C=N1	REAL300017365852	0	44	-1.0	-60.31	374.62	3.89	-56.42
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=C(O)C=C2C)C=N1	REAL300017365853	0	42	-1.0	-61.65	366.58	1.49	-60.16
COC1=CC=C(CCNS(=O)(=O)C2=CC(OC)=C(OC)C(C(=O)[O-])=C2)C=N1	REAL300017365854	0	46	-1.0	-59.55	401.54	2.36	-57.19
CCOC1=CC=C(S(=O)(=O)NCCC2=CC=C(OC)N=C2)C=C1C(=O)[O-]	REAL300017365855	0	45	-1.0	-61.79	392.33	3.52	-58.27
COC1=CC=C(CCNS(=O)(=O)C2=CSC(C(=O)[O-])=C2)C=N1	REAL300017365856	0	35	-1.0	-54.55	334.85	1.57	-52.98
COC1=CC=C(CCNS(=O)(=O)C2=C(C)OC(C(=O)[O-])=C2)C=N1	REAL300017365857	0	38	-1.0	-58.01	347.94	1.64	-56.37
COC1=CC=C(CCNS(=O)(=O)C2=CC3=C(OCCO3)C(C(=O)[O-])=C2)C=N1	REAL300017365858	0	44	-1.0	-59.78	385.37	2.32	-57.46
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(OCC(=O)[O-])C(C)=C2)C=N1	REAL300017365859	0	45	-1.0	-53.09	394.34	3.54	-49.55
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(C)C(C(=O)[O-])=C2C)C=N1	REAL300017365860	0	44	-1.0	-56.27	376.75	4.05	-52.22
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2C)C=N1	REAL300017365861	0	41	-1.0	-54.49	357.81	3.46	-51.03
COC1=CC=C(CCNS(=O)(=O)C2=CC(F)=CC(C(=O)[O-])=C2)C=N1	REAL300017365862	0	38	-1.0	-50.86	349.60	2.61	-48.25
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C=N1	REAL300017365863	0	38	-1.0	-49.48	344.71	2.59	-46.89
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(C(=O)[O-])C(F)=C2)C=N1	REAL300017365864	0	38	-1.0	-55.51	347.72	2.59	-52.92
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC(Cl)=C2C)C=N1	REAL300017365865	0	41	-1.0	-54.90	371.71	3.86	-51.04
COC1=CC=C(CCNS(=O)(=O)C2=CC(Cl)=C(F)C(C(=O)[O-])=C2)C=N1	REAL300017365866	0	38	-1.0	-54.12	363.90	3.08	-51.04
COC1=CC=C(CCNS(=O)(=O)C2=CC(F)=C(Cl)C(C(=O)[O-])=C2)C=N1	REAL300017365867	0	38	-1.0	-51.06	361.55	2.99	-48.07
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC(C)=C2F)C=N1	REAL300017365868	0	41	-1.0	-51.63	361.69	2.93	-48.70
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2OC)C=N1	REAL300017365869	0	42	-1.0	-56.86	363.59	2.37	-54.49
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(O)C(C(=O)[O-])=C2)C=N1	REAL300017365870	0	39	-1.0	-58.56	351.99	0.60	-57.96
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=N1	REAL300017365871	0	42	-1.0	-55.17	374.65	3.84	-51.33
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=N1	REAL300017365872	0	44	-1.0	-52.32	386.76	4.14	-48.18
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2F)C=N1	REAL300017365873	0	38	-1.0	-51.32	341.41	2.30	-49.02
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(CC(=O)[O-])C=C2)C=N1	REAL300017365874	0	41	-1.0	-52.87	365.36	3.33	-49.54
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(OC)C(C(=O)[O-])=C2)C=N1	REAL300017365875	0	42	-1.0	-63.04	370.48	2.62	-60.42
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=N1	REAL300017365876	0	42	-1.0	-52.77	374.27	2.83	-49.94
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(OCC(=O)[O-])C(F)=C2)C=N1	REAL300017365877	0	42	-1.0	-55.20	380.48	2.90	-52.30
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2F)C=N1	REAL300017365878	0	38	-1.0	-49.72	341.33	2.30	-47.42
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(C(=O)[O-])C(Cl)=C2)C=N1	REAL300017365879	0	38	-1.0	-51.82	355.69	2.95	-48.87
COC1=CC=C(CCNS(=O)(=O)C2=CC(C)=CC(C(=O)[O-])=C2F)C=N1	REAL300017365880	0	41	-1.0	-57.93	361.04	2.93	-55.00
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(C(=O)CCC(=O)[O-])C=C2)C=N1	REAL300017365881	0	46	-1.0	-53.40	406.94	3.96	-49.44
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)C=N1	REAL300017365882	0	38	-1.0	-46.63	347.69	2.36	-44.27
COC1=CC=C(CC[N-]S(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)C=N1	REAL300017365882	1	37	-2.0	-93.95	352.71	2.29	-91.66
COC1=CC=C(CCNS(=O)(=O)C2=CC(C)=C(C)C(C(=O)[O-])=C2)C=N1	REAL300017365883	0	44	-1.0	-59.08	379.99	3.72	-55.36
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=N1	REAL300017365884	0	40	-1.0	-48.67	371.38	3.22	-45.45
COC1=CC=C(CCNS(=O)(=O)C2=CC(C)=C(F)C(C(=O)[O-])=C2)C=N1	REAL300017365885	0	41	-1.0	-58.08	368.03	3.20	-54.88
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=C(C)C=C2F)C=N1	REAL300017365886	0	41	-1.0	-50.82	357.48	2.83	-47.99
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC(C)=C2Cl)C=N1	REAL300017365887	0	41	-1.0	-52.06	363.49	3.18	-48.88
COC1=CC=C(CCNS(=O)(=O)C2=CC(C)=C(Cl)C(C(=O)[O-])=C2)C=N1	REAL300017365888	0	41	-1.0	-54.68	374.42	3.51	-51.17
COC1=CC=C(CCNS(=O)(=O)C2=CC(Cl)=CC(C(=O)[O-])=C2C)C=N1	REAL300017365889	0	41	-1.0	-48.41	369.83	3.74	-44.67
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2[N+](=O)[O-])C=N1	REAL300017365890	0	40	-1.0	-47.52	360.54	4.04	-43.48
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(C(=O)[O-])S2)C=N1	REAL300017365891	0	35	-1.0	-52.18	335.47	1.68	-50.50
COC1=CC=C(CCNS(=O)(=O)C2=CC=CC(CC(=O)[O-])=C2)C=N1	REAL300017365892	0	41	-1.0	-54.86	365.36	3.32	-51.54
COC1=CC=C(CCNS(=O)(=O)C2=CC=C([N+](=O)[O-])C(C(=O)[O-])=C2)C=N1	REAL300017365893	0	40	-1.0	-65.81	369.76	3.64	-62.17
COC1=CC=C(CCNS(=O)(=O)C2=C(C)C=C(C)C(CC(=O)[O-])=C2C)C=N1	REAL300017365894	0	50	-1.0	-53.78	400.61	5.06	-48.72
COC1=CC=C(CCNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2[N+](=O)[O-])C=N1	REAL300017365895	0	40	-1.0	-58.70	366.65	4.33	-54.37
COC1=CC=C(CCNS(=O)(=O)C2=C(C(C)(C)C)SC(C(=O)[O-])=C2)C=N1	REAL300017365896	0	47	-1.0	-53.25	392.70	4.34	-48.91
COC1=CC=C(CCNS(=O)(=O)C2=CC(Cl)=C(C)C(C(=O)[O-])=C2)C=N1	REAL300017365897	0	41	-1.0	-52.70	376.94	3.62	-49.08
COC1=CC=C(CCNS(=O)(=O)C2=CC(F)=C(C)C(C(=O)[O-])=C2)C=N1	REAL300017365898	0	41	-1.0	-52.19	368.13	3.23	-48.96
COC1=CC=C(CCNS(=O)(=O)C2=CC3=CC=CC=C3C(C(=O)[O-])=C2)C=N1	REAL300017365899	0	44	-1.0	-62.87	384.24	4.68	-58.19
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=C(F)C(F)=C2F)C=N1	REAL300017365900	0	38	-1.0	-47.90	352.15	2.38	-45.52
COC1=CC=C(CC[N-]S(=O)(=O)C2=CC(C(=O)[O-])=C(F)C(F)=C2F)C=N1	REAL300017365900	1	37	-2.0	-91.34	357.10	2.31	-89.03
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2OC)C=N1	REAL300017365901	0	42	-1.0	-51.92	363.63	2.38	-49.54
COC1=CC=C(CCNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2F)C=N1	REAL300017365902	0	38	-1.0	-58.00	339.62	2.26	-55.74
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC(C(=O)[O-])=C2)C=N1	REAL300017365903	0	40	-2.0	-113.02	371.60	3.11	-109.91
COC1=CC=C(CCNS(=O)(=O)C2=CC(C)=CC(C(=O)[O-])=C2O)C=N1	REAL300017365904	0	42	-1.0	-55.06	364.36	1.54	-53.52
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2[O-])C=N1	REAL300017365905	0	38	-2.0	-106.47	341.60	1.17	-105.30
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2O)C=N1	REAL300017365905	1	39	-1.0	-56.07	352.64	0.27	-55.80
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=CC=N2)C=N1	REAL300017365906	0	37	-1.0	-51.05	339.41	0.66	-50.39
COC1=CC=C(CCNS(=O)(=O)C2=C(C)NN=C2C(=O)[O-])C=N1	REAL300017365907	0	38	-1.0	-60.10	336.12	0.45	-59.65
COC1=CC=C(CCNS(=O)(=O)C2=CC(C(=O)[O-])=C(F)C=C2C)C=N1	REAL300017365908	0	41	-1.0	-61.76	362.34	3.47	-58.29
COC1=CC=C(CCNS(=O)(=O)C2=C(Cl)OC(C(=O)[O-])=C2)C=N1	REAL300017365909	0	35	-1.0	-49.92	334.68	1.14	-48.78
COC1=CC=C(CCNS(=O)(=O)C2=CC=C(F)C(C(=O)[O-])=C2F)C=N1	REAL300017365910	0	38	-1.0	-59.67	344.14	2.29	-57.38
COC1=CC=C(CCNS(=O)(=O)C2=CC(F)=C(F)C(C(=O)[O-])=C2)C=N1	REAL300017365911	0	38	-1.0	-54.33	354.02	2.64	-51.69
COC1=CC=C(CCNS(=O)(=O)C2=CC=C3CC(C(=O)[O-])CC3=C2)C=N1	REAL300017365912	0	45	-1.0	-53.23	388.64	4.44	-48.79
CCC1=C(S(=O)(=O)NCCC2=CC=C(OC)N=C2)C=C(C(=O)[O-])O1	REAL300017365913	0	41	-1.0	-57.47	367.50	2.46	-55.01
CCC(C)CC(CO)NS(=O)(=O)C1=CN(CC)C(C(=O)[O-])=C1	REAL300017365914	0	45	-1.0	-54.82	365.80	2.16	-52.66
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1C(C)C	REAL300017365915	0	50	-1.0	-54.12	391.46	4.12	-50.00
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCCC2	REAL300017365916	0	51	-1.0	-54.87	395.40	4.86	-50.01
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCC2	REAL300017365917	0	48	-1.0	-57.58	372.59	4.32	-53.26
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Cl	REAL300017365918	0	41	-1.0	-47.64	348.76	3.13	-44.51
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(Cl)C(C(=O)[O-])=C1	REAL300017365919	0	41	-1.0	-48.07	352.19	2.56	-45.51
CCC(C)CC(CO)NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300017365920	0	41	-1.0	-53.90	339.75	2.16	-51.74
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300017365921	0	44	-1.0	-53.51	355.77	2.70	-50.81
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300017365922	0	41	-1.0	-49.41	337.97	2.11	-47.30
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1C	REAL300017365923	0	47	-1.0	-54.73	372.21	3.62	-51.11
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(CC(=O)[O-])S1	REAL300017365924	0	41	-1.0	-47.33	354.22	2.13	-45.20
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300017365925	0	44	-1.0	-53.15	343.15	3.22	-49.93
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=CS1	REAL300017365926	0	38	-1.0	-51.23	330.52	1.09	-50.14
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC(CO)CC(C)CC	REAL300017365927	0	47	-1.0	-54.20	371.71	3.88	-50.32
CCC(C)CC(CO)NS(=O)(=O)C1=CN(C)C(C(=O)[O-])=C1	REAL300017365928	0	42	-1.0	-54.03	344.50	1.30	-52.73
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C)=C(C(=O)[O-])S1	REAL300017365929	0	41	-1.0	-46.17	348.67	1.87	-44.30
CCC(C)CC(CO)NS(=O)(=O)C1=C(C)OC(C)=C1C(=O)[O-]	REAL300017365930	0	44	-1.0	-51.48	352.42	2.48	-49.00
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1Cl	REAL300017365931	0	41	-1.0	-47.74	357.99	2.80	-44.94
CCC(C)CC(CO)NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300017365932	0	44	-1.0	-50.47	332.84	2.30	-48.17
CCC1=CC=C(S(=O)(=O)NC(CO)CC(C)CC)C=C1C(=O)[O-]	REAL300017365933	0	47	-1.0	-49.44	373.91	3.36	-46.08
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(C(=O)[O-])C(C)=C1	REAL300017365934	0	44	-1.0	-46.95	355.69	2.71	-44.24
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Br	REAL300017365935	0	41	-1.0	-45.65	355.50	3.01	-42.64
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(C(=O)[O-])C(C(F)(F)F)=C1	REAL300017365936	0	44	-1.0	-48.63	367.41	2.85	-45.78
CCC(C)CC(CO)NS(=O)(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300017365937	0	41	-1.0	-52.35	348.94	2.14	-50.21
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C	REAL300017365938	0	44	-1.0	-47.80	360.57	3.10	-44.70
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017365939	0	41	-1.0	-47.24	355.93	2.66	-44.58
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017365940	0	48	-1.0	-45.96	394.44	0.69	-45.27
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC	REAL300017365941	0	49	-1.0	-54.28	395.66	3.63	-50.65
CCC(C)CC(CO)NS(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC	REAL300017365942	0	48	-1.0	-49.43	386.47	3.11	-46.32
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1	REAL300017365943	0	48	-1.0	-54.56	387.74	2.19	-52.37
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C	REAL300017365944	0	47	-1.0	-53.73	371.73	3.51	-50.22
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C	REAL300017365945	0	45	-1.0	-55.24	363.98	1.12	-54.12
CCC(C)CC(CO)NS(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1	REAL300017365946	0	49	-1.0	-53.38	393.05	1.79	-51.59
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017365947	0	52	-1.0	-44.76	414.92	3.16	-41.60
CCOC1=CC=C(S(=O)(=O)NC(CO)CC(C)CC)C=C1C(=O)[O-]	REAL300017365948	0	48	-1.0	-59.96	388.82	3.14	-56.82
CCC(C)CC(CO)NS(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017365949	0	38	-1.0	-53.32	328.83	1.13	-52.19
CCC(C)CC(CO)NS(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300017365950	0	41	-1.0	-50.77	335.27	1.64	-49.13
CCC(C)CC(CO)NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017365951	0	47	-1.0	-58.88	379.36	1.80	-57.08
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017365952	0	51	-1.0	-51.87	419.48	3.42	-48.45
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017365953	0	45	-1.0	-48.39	386.79	2.99	-45.40
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1	REAL300017365954	0	48	-1.0	-48.12	390.89	3.16	-44.96
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1	REAL300017365955	0	54	-1.0	-49.90	430.88	3.95	-45.95
CCC(C)CC(CO)NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017365956	0	41	-1.0	-45.35	364.89	2.90	-42.45
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017365957	0	41	-1.0	-43.83	367.38	3.22	-40.61
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C	REAL300017365958	0	47	-1.0	-51.91	373.69	3.67	-48.24
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300017365959	0	44	-1.0	-49.53	345.39	3.20	-46.33
CCC(C)CC(CO)NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017365960	0	41	-1.0	-49.67	358.57	2.64	-47.03
CCC(C)CC(CO)NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017365961	0	41	-1.0	-49.34	343.68	2.10	-47.24
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017365962	0	41	-1.0	-45.78	352.09	2.85	-42.93
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017365963	0	41	-1.0	-49.84	344.25	2.21	-47.63
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C	REAL300017365964	0	44	-1.0	-48.40	369.27	3.49	-44.91
CCC(C)CC(CO)NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017365965	0	41	-1.0	-48.40	357.92	2.59	-45.81
CCC(C)CC(CO)NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017365966	0	41	-1.0	-45.24	355.55	2.50	-42.74
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F	REAL300017365967	0	44	-1.0	-49.88	354.76	2.48	-47.40
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017365968	0	41	-1.0	-45.15	361.16	3.51	-41.64
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1OC	REAL300017365969	0	45	-1.0	-53.84	364.18	2.34	-51.50
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017365970	0	42	-1.0	-51.19	348.48	0.22	-50.97
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017365971	0	45	-1.0	-50.74	369.42	3.40	-47.34
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017365972	0	41	-1.0	-46.84	343.84	3.08	-43.76
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017365973	0	47	-1.0	-48.41	381.65	3.69	-44.72
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017365974	0	41	-1.0	-47.43	341.20	2.60	-44.83
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017365975	0	44	-1.0	-48.99	360.25	2.89	-46.10
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(OC)C(C(=O)[O-])=C1	REAL300017365976	0	45	-1.0	-55.57	367.02	2.25	-53.32
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017365977	0	45	-1.0	-48.78	369.01	2.38	-46.40
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017365978	0	45	-1.0	-50.42	376.98	2.51	-47.91
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017365979	0	41	-1.0	-46.51	342.06	2.16	-44.35
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017365980	0	41	-1.0	-46.21	352.23	2.57	-43.64
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F	REAL300017365981	0	44	-1.0	-49.82	354.11	2.47	-47.35
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017365982	0	49	-1.0	-49.04	401.73	3.51	-45.53
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017365983	0	41	-1.0	-43.33	340.75	1.90	-41.43
CCC(C)CC(CO)[N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017365983	1	40	-2.0	-96.53	348.11	2.17	-94.36
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1	REAL300017365984	0	47	-1.0	-57.02	373.56	3.22	-53.80
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017365985	0	43	-1.0	-43.87	365.47	2.67	-41.20
CCC(C)CC(CO)NS(=O)(=O)C1=CC(OC)=C(C(=O)[O-])C=C1Cl	REAL300017365986	0	45	-1.0	-49.34	380.70	2.83	-46.51
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017365987	0	41	-1.0	-45.38	355.96	2.66	-42.72
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1	REAL300017365988	0	44	-1.0	-57.91	361.97	2.68	-55.23
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F	REAL300017365989	0	44	-1.0	-49.14	350.55	2.38	-46.76
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl	REAL300017365990	0	44	-1.0	-48.18	372.18	3.35	-44.83
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1	REAL300017365991	0	44	-1.0	-54.38	368.35	2.99	-51.39
CCC(C)CC(CO)NS(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C	REAL300017365992	0	44	-1.0	-43.83	366.29	3.43	-40.40
CCC(C)CC(CO)NS(=O)(=O)C1=CC(C(=O)[O-])=C(OC)C=C1Cl	REAL300017365993	0	45	-1.0	-52.99	379.62	2.84	-50.15
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017365994	0	45	-1.0	-46.73	377.32	2.44	-44.29
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017365995	0	43	-1.0	-47.23	343.29	3.61	-43.62
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017365996	0	38	-1.0	-46.07	331.82	1.32	-44.75
CCC(C)CC(CO)NS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017365997	0	44	-1.0	-52.81	361.91	2.94	-49.87
CCC(C)CC(CO)NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017365998	0	43	-1.0	-56.97	366.24	3.25	-53.72
CCC(C)CC(CO)NS(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C	REAL300017365999	0	53	-1.0	-45.43	399.32	4.75	-40.68
CCC(C)CC(CO)NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017366000	0	43	-1.0	-57.21	363.08	4.11	-53.10
CC1=C(Br)C=C(C(=O)[O-])C=C1S(=O)(=O)NCCCSC#N	REAL300017412421	0	33	-1.0	-53.79	333.24	5.15	-48.64
CC1=CC(S(=O)(=O)NCCCSC#N)=CC(C(=O)[O-])=C1F	REAL300017412422	0	33	-1.0	-58.65	325.52	4.38	-54.27
CC1=CC(F)=C(S(=O)(=O)NCCCSC#N)C=C1C(=O)[O-]	REAL300017412423	0	33	-1.0	-51.05	314.96	4.02	-47.03
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCCCSC#N)=C1Cl	REAL300017412424	0	33	-1.0	-52.40	320.95	4.37	-48.03
CC1=CC(S(=O)(=O)NCCCSC#N)=CC(C(=O)[O-])=C1Cl	REAL300017412425	0	33	-1.0	-55.19	331.91	4.69	-50.50
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NCCCSC#N	REAL300017412426	0	33	-1.0	-47.56	326.79	4.99	-42.57
COC1=CC(Cl)=C(S(=O)(=O)NCCCSC#N)C=C1C(=O)[O-]	REAL300017412427	0	34	-1.0	-57.24	329.57	3.84	-53.40
N#CSCCCNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017412428	0	34	-1.0	-49.27	337.56	4.06	-45.21
N#CSCCCNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017412429	0	32	-1.0	-47.02	318.10	5.23	-41.79
N#CSCCCNS(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017412430	0	27	-1.0	-51.24	292.93	2.86	-48.38
N#CSCCCNS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017412431	0	33	-1.0	-55.29	322.84	4.51	-50.78
N#CSCCCNS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017412432	0	32	-1.0	-64.82	327.25	4.83	-59.99
N#CSCCCNS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017412434	0	32	-1.0	-58.43	324.13	5.52	-52.91
CC(C)(C)C1=C(S(=O)(=O)NCCCSC#N)C=C(C(=O)[O-])S1	REAL300017412435	0	39	-1.0	-50.95	350.18	5.52	-45.43
N#CSCCCNS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017412438	0	36	-1.0	-60.57	341.71	5.86	-54.71
N#CSCCCNS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017412439	0	30	-1.0	-47.81	309.61	3.56	-44.25
N#CSCCC[N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017412439	1	29	-2.0	-87.68	314.59	3.50	-84.18
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NCCCSC#N)=C1OC	REAL300017412440	0	41	-1.0	-50.64	370.37	4.27	-46.37
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCCCSC#N	REAL300017412441	0	34	-1.0	-52.11	321.10	3.56	-48.55
N#CSCCCNS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017412442	0	30	-1.0	-54.85	297.02	3.44	-51.41
N#CSCCCNS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017412443	0	32	-2.0	-110.58	329.07	4.29	-106.29
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NCCCSC#N)=C1	REAL300017412444	0	34	-1.0	-52.08	321.86	2.72	-49.36
N#CSCCCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017412445	0	30	-2.0	-103.35	299.07	2.35	-101.00
N#CSCCCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017412445	1	31	-1.0	-54.65	310.02	1.47	-53.18
N#CSCCCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017412446	0	29	-1.0	-53.35	294.12	2.05	-51.30
CC1=C(S(=O)(=O)NCCCSC#N)C(C(=O)[O-])=NN1	REAL300017412447	0	30	-1.0	-58.65	291.65	1.54	-57.11
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NCCCSC#N	REAL300017412448	0	33	-1.0	-60.52	319.83	4.67	-55.85
N#CSCCCNS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017412449	0	27	-1.0	-49.90	292.15	2.33	-47.57
N#CSCCCNS(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1	REAL300017412450	0	34	-1.0	-54.34	344.46	4.28	-50.06
N#CSCCCNS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017412451	0	30	-1.0	-56.57	301.57	3.47	-53.10
N#CSCCCNS(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1	REAL300017412452	0	30	-1.0	-52.63	311.49	3.82	-48.81
N#CSCCCNS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017412453	0	37	-1.0	-52.12	346.11	5.62	-46.50
CCC1=C(S(=O)(=O)NCCCSC#N)C=C(C(=O)[O-])O1	REAL300017412454	0	33	-1.0	-56.32	324.99	3.65	-52.67
CCC(NS(=O)(=O)C1=CN(CC)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412455	0	39	-1.0	-61.69	337.86	1.36	-60.33
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1C(C)C)C(=O)NC	REAL300017412456	0	44	-1.0	-52.50	356.56	3.53	-48.97
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCCC2)C(=O)NC	REAL300017412457	0	45	-1.0	-55.07	365.66	4.06	-51.01
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCC2)C(=O)NC	REAL300017412458	0	42	-1.0	-55.84	354.57	3.18	-52.66
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Cl)C(=O)NC	REAL300017412459	0	35	-1.0	-52.70	324.80	1.90	-50.80
CCC(NS(=O)(=O)C1=CC=C(Cl)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412460	0	35	-1.0	-49.34	321.57	1.54	-47.80
CCC(NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1)C(=O)NC	REAL300017412461	0	35	-1.0	-62.14	308.84	1.14	-61.00
CCC(NS(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412462	0	38	-1.0	-50.57	324.91	1.69	-48.88
CCC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C(=O)NC	REAL300017412463	0	35	-1.0	-53.27	309.10	1.14	-52.13
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1C)C(=O)NC	REAL300017412464	0	41	-1.0	-55.08	344.30	2.73	-52.35
CCC(NS(=O)(=O)C1=CC=C(CC(=O)[O-])S1)C(=O)NC	REAL300017412465	0	35	-1.0	-51.83	328.23	1.21	-50.62
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1C)C(=O)NC	REAL300017412466	0	38	-1.0	-54.54	328.49	2.17	-52.37
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CS1)C(=O)NC	REAL300017412467	0	32	-1.0	-54.76	306.87	0.27	-54.49
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC(CC)C(=O)NC	REAL300017412468	0	41	-1.0	-53.92	344.53	3.04	-50.88
CCC(NS(=O)(=O)C1=CN(C)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412469	0	36	-1.0	-57.70	320.30	0.58	-57.12
CCC(NS(=O)(=O)C1=CC(C)=C(C(=O)[O-])S1)C(=O)NC	REAL300017412470	0	35	-1.0	-52.26	322.73	0.91	-51.35
CCC(NS(=O)(=O)C1=C(C)OC(C)=C1C(=O)[O-])C(=O)NC	REAL300017412471	0	38	-1.0	-52.36	325.40	1.56	-50.80
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1Cl)C(=O)NC	REAL300017412472	0	35	-1.0	-54.09	328.81	1.73	-52.36
CCC(NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1C)C(=O)NC	REAL300017412473	0	38	-1.0	-59.72	321.60	2.05	-57.67
CCC1=CC=C(S(=O)(=O)NC(CC)C(=O)NC)C=C1C(=O)[O-]	REAL300017412474	0	41	-1.0	-50.42	343.31	2.33	-48.09
CCC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C(C)=C1)C(=O)NC	REAL300017412475	0	38	-1.0	-52.70	328.05	1.69	-51.01
CCC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Br)C(=O)NC	REAL300017412476	0	35	-1.0	-50.67	328.14	2.08	-48.59
CCC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C(C(F)(F)F)=C1)C(=O)NC	REAL300017412477	0	38	-1.0	-52.05	343.82	2.02	-50.03
CCC(NS(=O)(=O)C1=C(C)SC(C(=O)[O-])=C1)C(=O)NC	REAL300017412478	0	35	-1.0	-53.58	321.13	1.25	-52.33
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C)C(=O)NC	REAL300017412479	0	38	-1.0	-50.00	333.79	2.20	-47.80
CCC(NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412480	0	35	-1.0	-48.54	325.31	1.63	-46.91
CCC(NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1)C(=O)NC	REAL300017412481	0	42	-1.0	-49.42	365.52	-0.27	-49.69
CCC(NS(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC)C(=O)NC	REAL300017412482	0	43	-1.0	-55.99	372.14	2.41	-53.58
CCC(NS(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC)C(=O)NC	REAL300017412483	0	42	-1.0	-51.22	362.96	1.88	-49.34
CCC(NS(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1)C(=O)NC	REAL300017412484	0	42	-1.0	-56.57	359.54	1.27	-55.30
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C)C(=O)NC	REAL300017412485	0	41	-1.0	-54.14	344.33	2.71	-51.43
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C)C(=O)NC	REAL300017412486	0	39	-1.0	-55.41	336.72	0.20	-55.21
CCC(NS(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412487	0	43	-1.0	-58.77	371.33	1.01	-57.76
CCC(NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1)C(=O)NC	REAL300017412488	0	46	-1.0	-49.10	385.62	2.19	-46.91
CCOC1=CC=C(S(=O)(=O)NC(CC)C(=O)NC)C=C1C(=O)[O-]	REAL300017412489	0	42	-1.0	-68.65	358.19	2.12	-66.53
CCC(NS(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1)C(=O)NC	REAL300017412490	0	32	-1.0	-51.13	303.90	0.51	-50.62
CCC(NS(=O)(=O)C1=CSC(C(=O)[O-])=C1)C(=O)NC	REAL300017412491	0	32	-1.0	-56.73	305.55	0.26	-56.47
CCC(NS(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1)C(=O)NC	REAL300017412492	0	35	-1.0	-53.58	315.19	0.40	-53.18
CCC(NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412493	0	41	-1.0	-67.72	355.83	1.05	-66.67
CCC(NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1)C(=O)NC	REAL300017412494	0	45	-1.0	-57.56	388.81	2.39	-55.17
CCC(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1)C(=O)NC	REAL300017412495	0	39	-1.0	-53.98	356.17	1.97	-52.01
CCC(NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(Cl)=C1)C(=O)NC	REAL300017412496	0	45	-1.0	-56.08	398.62	2.88	-53.20
CCC(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1)C(=O)NC	REAL300017412497	0	42	-1.0	-54.31	364.86	2.20	-52.11
CCC(NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1)C(=O)NC	REAL300017412498	0	48	-1.0	-56.15	407.30	3.13	-53.02
CCC(NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412499	0	35	-1.0	-50.23	340.70	2.05	-48.18
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C(=O)NC	REAL300017412500	0	35	-1.0	-49.42	339.39	2.15	-47.27
CCC(NS(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1)C(=O)NC	REAL300017412501	0	32	-1.0	-47.12	319.74	0.76	-46.36
CCC(NS(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C)C(=O)NC	REAL300017412502	0	41	-1.0	-63.46	345.96	2.81	-60.65
CCC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C)C(=O)NC	REAL300017412503	0	38	-1.0	-53.57	324.08	2.08	-51.49
CCC(NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(=O)NC	REAL300017412504	0	35	-1.0	-52.57	334.34	1.80	-50.77
CCC(NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1)C(=O)NC	REAL300017412505	0	35	-1.0	-52.27	319.46	1.27	-51.00
CCC(NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1C)C(=O)NC	REAL300017412506	0	38	-1.0	-53.85	340.44	2.56	-51.29
CCC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(=O)NC	REAL300017412507	0	35	-1.0	-51.00	324.83	1.90	-49.10
CCC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1)C(=O)NC	REAL300017412508	0	35	-1.0	-55.88	313.57	1.18	-54.70
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C)C(=O)NC	REAL300017412509	0	38	-1.0	-50.40	342.48	2.61	-47.79
CCC(NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412510	0	35	-1.0	-52.95	333.72	1.73	-51.22
CCC(NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412511	0	35	-1.0	-50.08	331.37	1.64	-48.44
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F)C(=O)NC	REAL300017412512	0	38	-1.0	-54.29	339.16	1.90	-52.39
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Br)C(=O)NC	REAL300017412513	0	38	-1.0	-50.17	347.80	2.58	-47.59
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl)C(=O)NC	REAL300017412514	0	35	-1.0	-47.36	339.19	2.24	-45.12
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1OC)C(=O)NC	REAL300017412515	0	39	-1.0	-54.86	340.67	1.12	-53.74
CCC(NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412516	0	36	-1.0	-52.49	317.85	-0.81	-53.30
CCC(NS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(=O)NC	REAL300017412517	0	39	-1.0	-54.20	340.51	2.44	-51.76
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br)C(=O)NC	REAL300017412518	0	35	-1.0	-49.16	329.29	2.02	-47.14
CCC(NS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(=O)NC	REAL300017412519	0	41	-1.0	-52.60	352.74	2.73	-49.87
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F)C(=O)NC	REAL300017412520	0	35	-1.0	-54.38	305.37	0.88	-53.50
CCC(NS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1)C(=O)NC	REAL300017412521	0	38	-1.0	-53.14	331.34	1.92	-51.22
CCC(NS(=O)(=O)C1=CC=C(OC)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412522	0	39	-1.0	-56.66	336.34	1.21	-55.45
CCC(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(=O)NC	REAL300017412523	0	39	-1.0	-52.82	340.14	1.43	-51.39
CCC(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1)C(=O)NC	REAL300017412524	0	39	-1.0	-56.18	346.37	1.49	-54.69
CCC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F)C(=O)NC	REAL300017412525	0	35	-1.0	-48.45	304.72	0.88	-47.57
CCC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1)C(=O)NC	REAL300017412526	0	35	-1.0	-52.01	321.54	1.54	-50.47
CCC(NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F)C(=O)NC	REAL300017412527	0	38	-1.0	-53.72	324.79	1.53	-52.19
CCC(NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1)C(=O)NC	REAL300017412528	0	43	-1.0	-52.77	372.86	2.55	-50.22
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)NC	REAL300017412529	0	35	-1.0	-48.29	325.06	1.32	-46.97
CCC([N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)NC	REAL300017412529	1	34	-2.0	-104.78	323.02	1.05	-103.73
CCC(NS(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412530	0	41	-1.0	-64.35	346.25	2.36	-61.99
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)NC	REAL300017412531	0	37	-1.0	-48.43	341.24	1.87	-46.56
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1Br)C(=O)NC	REAL300017412532	0	35	-1.0	-49.65	334.07	2.04	-47.61
CCC(NS(=O)(=O)C1=CC(OC)=C(C(=O)[O-])C=C1Cl)C(=O)NC	REAL300017412533	0	39	-1.0	-56.38	352.88	1.94	-54.44
CCC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1)C(=O)NC	REAL300017412534	0	35	-1.0	-51.22	325.28	1.64	-49.58
CCC(NS(=O)(=O)C1=CC(Br)=C(C)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412535	0	38	-1.0	-50.53	349.89	2.31	-48.22
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Br)=C1C)C(=O)NC	REAL300017412536	0	38	-1.0	-50.49	346.49	2.69	-47.80
CCC(NS(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412537	0	38	-1.0	-64.43	333.95	1.78	-62.65
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F)C(=O)NC	REAL300017412538	0	38	-1.0	-56.11	326.12	1.53	-54.58
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl)C(=O)NC	REAL300017412539	0	38	-1.0	-54.61	342.88	2.29	-52.32
CCC(NS(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412540	0	38	-1.0	-61.04	340.33	2.09	-58.95
CCC(NS(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C)C(=O)NC	REAL300017412541	0	38	-1.0	-53.88	335.87	2.45	-51.43
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=C(OC)C=C1Cl)C(=O)NC	REAL300017412542	0	39	-1.0	-62.68	339.36	1.34	-61.34
CCC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F)C(=O)NC	REAL300017412543	0	39	-1.0	-52.38	357.59	1.58	-50.80
CCC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-])C(=O)NC	REAL300017412544	0	37	-1.0	-52.28	328.09	3.42	-48.86
CCC(NS(=O)(=O)C1=CC=C(C(=O)[O-])S1)C(=O)NC	REAL300017412545	0	32	-1.0	-51.93	306.29	0.39	-51.54
CCC(NS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1)C(=O)NC	REAL300017412546	0	38	-1.0	-58.99	335.21	1.97	-57.02
CCC(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1)C(=O)NC	REAL300017412547	0	37	-1.0	-58.13	335.44	2.19	-55.94
CCC(NS(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C)C(=O)NC	REAL300017412548	0	47	-1.0	-50.84	374.26	3.96	-46.88
CCC(NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-])C(=O)NC	REAL300017412549	0	37	-1.0	-68.40	331.15	3.89	-64.51
CCC(NS(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1)C(=O)NC	REAL300017412550	0	44	-1.0	-58.89	359.39	3.03	-55.86
CCC(NS(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412551	0	38	-1.0	-50.46	345.88	2.23	-48.23
CCC(NS(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412552	0	38	-1.0	-49.95	337.18	1.83	-48.12
CCC(NS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1)C(=O)NC	REAL300017412553	0	41	-1.0	-62.03	353.89	3.32	-58.71
CCC(NS(=O)(=O)C1=CC(CC(=O)[O-])=CC(OC)=C1OC)C(=O)NC	REAL300017412554	0	46	-1.0	-60.35	379.21	1.79	-58.56
CCC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC)C(=O)NC	REAL300017412555	0	39	-1.0	-53.73	339.99	1.19	-52.54
CCC(NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F)C(=O)NC	REAL300017412556	0	35	-1.0	-54.94	305.76	0.88	-54.06
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1)C(=O)NC	REAL300017412557	0	37	-2.0	-112.14	337.53	1.69	-110.45
CCC(NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1O)C(=O)NC	REAL300017412558	0	39	-1.0	-55.26	341.91	0.32	-54.94
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-])C(=O)NC	REAL300017412559	0	35	-2.0	-106.62	305.93	0.02	-106.60
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O)C(=O)NC	REAL300017412559	1	36	-1.0	-62.09	313.87	-0.44	-62.53
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1)C(=O)NC	REAL300017412560	0	34	-1.0	-54.63	306.37	-0.68	-55.31
CCC(NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1C)C(=O)NC	REAL300017412561	0	38	-1.0	-55.04	332.50	2.20	-52.84
CCC(NS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1)C(=O)NC	REAL300017412562	0	32	-1.0	-50.12	305.44	0.01	-50.11
CCC(NS(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412563	0	39	-1.0	-50.23	352.83	1.70	-48.53
CCC(NS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F)C(=O)NC	REAL300017412564	0	35	-1.0	-55.17	307.86	0.89	-54.28
CCC(NS(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1)C(=O)NC	REAL300017412565	0	35	-1.0	-53.02	323.83	1.29	-51.73
CCC(NS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1)C(=O)NC	REAL300017412566	0	42	-1.0	-53.09	358.52	3.08	-50.01
CCC1=C(S(=O)(=O)NC(CC)C(=O)NC)C=C(C(=O)[O-])O1	REAL300017412567	0	38	-1.0	-53.54	336.84	1.22	-52.32
CCN1C=C(S(=O)(=O)NC2(CCCO)CC2)C=C1C(=O)[O-]	REAL300017412568	0	40	-1.0	-50.67	330.33	1.30	-49.37
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1(CCCO)CC1	REAL300017412569	0	45	-1.0	-56.34	367.31	3.64	-52.70
O=C([O-])C1=CC2=C(CCCC2)C(S(=O)(=O)NC2(CCCO)CC2)=C1	REAL300017412570	0	46	-1.0	-57.34	357.91	4.06	-53.28
O=C([O-])C1=CC2=C(CCC2)C(S(=O)(=O)NC2(CCCO)CC2)=C1	REAL300017412571	0	43	-1.0	-58.37	357.87	3.58	-54.79
O=C([O-])C1=CC=C(Cl)C(S(=O)(=O)NC2(CCCO)CC2)=C1	REAL300017412572	0	36	-1.0	-52.25	311.58	1.49	-50.76
O=C([O-])C1=CC(S(=O)(=O)NC2(CCCO)CC2)=CC=C1Cl	REAL300017412573	0	36	-1.0	-54.85	325.16	1.87	-52.98
CC1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C=C1C(=O)[O-]	REAL300017412574	0	39	-1.0	-52.00	328.78	2.04	-49.96
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2(CCCO)CC2)=C1C	REAL300017412575	0	42	-1.0	-57.63	347.14	3.06	-54.57
O=C([O-])CC1=CC=C(S(=O)(=O)NC2(CCCO)CC2)S1	REAL300017412576	0	36	-1.0	-49.30	324.04	1.13	-48.17
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1(CCCO)CC1	REAL300017412577	0	39	-1.0	-58.24	328.76	2.34	-55.90
O=C([O-])C1=CSC(S(=O)(=O)NC2(CCCO)CC2)=C1	REAL300017412578	0	33	-1.0	-53.73	302.86	0.24	-53.49
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1(CCCO)CC1	REAL300017412579	0	42	-1.0	-56.38	331.16	3.22	-53.16
CN1C=C(S(=O)(=O)NC2(CCCO)CC2)C=C1C(=O)[O-]	REAL300017412580	0	37	-1.0	-50.43	311.30	0.16	-50.27
CC1=C(C(=O)[O-])SC(S(=O)(=O)NC2(CCCO)CC2)=C1	REAL300017412581	0	36	-1.0	-48.96	318.94	0.90	-48.06
CC1=C(C(=O)[O-])C(S(=O)(=O)NC2(CCCO)CC2)=C(C)O1	REAL300017412582	0	39	-1.0	-59.98	325.48	1.57	-58.41
O=C([O-])C1=CC(S(=O)(=O)NC2(CCCO)CC2)=C(Cl)C=C1F	REAL300017412583	0	36	-1.0	-52.95	311.50	1.66	-51.29
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NC1(CCCO)CC1	REAL300017412584	0	39	-1.0	-53.02	325.76	2.42	-50.60
CCC1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C=C1C(=O)[O-]	REAL300017412585	0	42	-1.0	-56.64	346.90	2.65	-53.99
CC1=CC(S(=O)(=O)NC2(CCCO)CC2)=CC=C1C(=O)[O-]	REAL300017412586	0	39	-1.0	-49.67	328.99	2.05	-47.62
O=C([O-])C1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C(Br)=C1	REAL300017412587	0	36	-1.0	-46.82	331.36	2.40	-44.42
O=C([O-])C1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C=C1C(F)(F)F	REAL300017412588	0	39	-1.0	-48.60	342.76	2.29	-46.31
CC1=C(S(=O)(=O)NC2(CCCO)CC2)C=C(C(=O)[O-])S1	REAL300017412589	0	36	-1.0	-54.55	322.68	1.79	-52.76
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NC1(CCCO)CC1	REAL300017412590	0	39	-1.0	-49.80	332.58	2.77	-47.03
O=C([O-])C1=CC(S(=O)(=O)NC2(CCCO)CC2)=CC=C1Br	REAL300017412591	0	36	-1.0	-53.95	328.90	1.97	-51.98
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C=C1	REAL300017412592	0	43	-1.0	-46.44	366.52	-0.19	-46.63
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NC1(CCCO)CC1	REAL300017412593	0	44	-1.0	-58.96	357.20	2.92	-56.04
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NC1(CCCO)CC1	REAL300017412594	0	43	-1.0	-56.12	353.09	2.11	-54.01
COC1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C=C1CC(=O)[O-]	REAL300017412595	0	43	-1.0	-55.97	360.51	1.37	-54.60
CC1=CC(C)=C(S(=O)(=O)NC2(CCCO)CC2)C=C1C(=O)[O-]	REAL300017412596	0	42	-1.0	-56.49	346.68	3.14	-53.35
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NC1(CCCO)CC1	REAL300017412597	0	40	-1.0	-58.08	326.03	0.44	-57.64
COC1=CC(S(=O)(=O)NC2(CCCO)CC2)=CC(C(=O)[O-])=C1OC	REAL300017412598	0	44	-1.0	-59.32	371.12	1.55	-57.77
O=C([O-])C1CC(=O)N(C2=CC=C(S(=O)(=O)NC3(CCCO)CC3)C=C2)C1	REAL300017412599	0	47	-1.0	-44.57	380.71	1.94	-42.63
CCOC1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C=C1C(=O)[O-]	REAL300017412600	0	43	-1.0	-58.45	361.79	2.45	-56.00
O=C([O-])C1=CC(S(=O)(=O)NC2(CCCO)CC2)=C(Br)S1	REAL300017412601	0	33	-1.0	-50.62	307.12	0.78	-49.84
O=C([O-])C1=CC(S(=O)(=O)NC2(CCCO)CC2)=CS1	REAL300017412602	0	33	-1.0	-54.84	302.31	0.35	-54.49
CC1=C(S(=O)(=O)NC2(CCCO)CC2)C=C(C(=O)[O-])O1	REAL300017412603	0	36	-1.0	-55.16	305.91	0.61	-54.55
O=C([O-])C1=CC(S(=O)(=O)NC2(CCCO)CC2)=CC2=C1OCCO2	REAL300017412604	0	42	-1.0	-57.81	354.01	1.30	-56.51
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C=C1F	REAL300017412605	0	46	-1.0	-53.38	390.21	2.50	-50.88
O=C([O-])COC1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C=C1Cl	REAL300017412606	0	40	-1.0	-49.23	359.75	2.31	-46.92
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C=C1Cl	REAL300017412607	0	46	-1.0	-51.99	399.62	2.95	-49.04
CC1=CC(S(=O)(=O)NC2(CCCO)CC2)=CC=C1OCC(=O)[O-]	REAL300017412608	0	43	-1.0	-49.55	361.22	2.22	-47.33
CC1=CC(S(=O)(=O)NC2(CCCO)CC2)=CC=C1OCCCC(=O)[O-]	REAL300017412609	0	49	-1.0	-50.58	406.25	3.40	-47.18
O=C([O-])C1=CC(S(=O)(=O)NC2(CCCO)CC2)=CC(Cl)=C1Cl	REAL300017412610	0	36	-1.0	-50.30	340.45	2.60	-47.70
O=C([O-])C1=CC(Cl)=C(Cl)C(S(=O)(=O)NC2(CCCO)CC2)=C1	REAL300017412611	0	36	-1.0	-47.75	326.81	1.93	-45.82
O=C([O-])C1=CC(Br)=C(S(=O)(=O)NC2(CCCO)CC2)S1	REAL300017412612	0	33	-1.0	-45.61	321.12	1.31	-44.30
CC1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C(C)=C1C(=O)[O-]	REAL300017412613	0	42	-1.0	-54.04	335.95	3.00	-51.04
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC1(CCCO)CC1	REAL300017412614	0	39	-1.0	-51.29	329.30	2.61	-48.68
O=C([O-])C1=CC(Br)=CC(S(=O)(=O)NC2(CCCO)CC2)=C1	REAL300017412615	0	36	-1.0	-48.76	333.12	2.14	-46.62
O=C([O-])C1=CC(F)=CC(S(=O)(=O)NC2(CCCO)CC2)=C1	REAL300017412616	0	36	-1.0	-48.44	318.24	1.60	-46.84
CC1=C(C(=O)[O-])C=C(Br)C=C1S(=O)(=O)NC1(CCCO)CC1	REAL300017412617	0	39	-1.0	-47.90	347.21	3.01	-44.89
O=C([O-])C1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C(Cl)=C1	REAL300017412618	0	36	-1.0	-46.90	311.64	1.48	-45.42
O=C([O-])C1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C=C1F	REAL300017412619	0	36	-1.0	-51.75	317.17	1.51	-50.24
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NC1(CCCO)CC1	REAL300017412620	0	39	-1.0	-50.33	341.32	3.15	-47.18
O=C([O-])C1=CC(S(=O)(=O)NC2(CCCO)CC2)=CC(Cl)=C1F	REAL300017412621	0	36	-1.0	-53.14	333.47	2.27	-50.87
O=C([O-])C1=CC(S(=O)(=O)NC2(CCCO)CC2)=CC(F)=C1Cl	REAL300017412622	0	36	-1.0	-50.01	331.12	2.19	-47.82
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2(CCCO)CC2)=C1F	REAL300017412623	0	39	-1.0	-52.89	328.17	1.86	-51.03
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2(CCCO)CC2)=C1Br	REAL300017412624	0	39	-1.0	-50.61	349.25	2.97	-47.64
O=C([O-])C1=CC(S(=O)(=O)NC2(CCCO)CC2)=C(Cl)C=C1Cl	REAL300017412625	0	36	-1.0	-49.81	324.17	1.86	-47.95
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1(CCCO)CC1	REAL300017412626	0	40	-1.0	-56.12	330.17	1.32	-54.80
O=C([O-])C1=CC(S(=O)(=O)NC2(CCCO)CC2)=CC=C1O	REAL300017412627	0	37	-1.0	-58.22	321.45	-0.48	-58.70
O=C([O-])C=CC1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C=C1	REAL300017412628	0	40	-1.0	-51.14	341.52	2.53	-48.61
O=C([O-])C1=CC=C(Br)C(S(=O)(=O)NC2(CCCO)CC2)=C1	REAL300017412629	0	36	-1.0	-49.31	331.54	2.36	-46.95
O=C([O-])CCC1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C=C1	REAL300017412630	0	42	-1.0	-49.31	353.62	2.83	-46.48
O=C([O-])C1=CC=C(F)C(S(=O)(=O)NC2(CCCO)CC2)=C1	REAL300017412631	0	36	-1.0	-52.16	308.01	1.24	-50.92
O=C([O-])CC1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C=C1	REAL300017412632	0	39	-1.0	-50.49	332.22	2.02	-48.47
COC1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C=C1C(=O)[O-]	REAL300017412633	0	40	-1.0	-62.89	339.93	1.54	-61.35
O=C([O-])COC1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C=C1	REAL300017412634	0	40	-1.0	-49.49	341.14	1.51	-47.98
O=C([O-])COC1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C=C1F	REAL300017412635	0	40	-1.0	-51.18	347.35	1.57	-49.61
O=C([O-])C1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C(F)=C1	REAL300017412636	0	36	-1.0	-46.56	307.97	1.25	-45.31
O=C([O-])C1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C=C1Cl	REAL300017412637	0	36	-1.0	-48.29	325.14	1.89	-46.40
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NC2(CCCO)CC2)=C1	REAL300017412638	0	39	-1.0	-52.58	325.05	2.01	-50.57
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C=C1	REAL300017412639	0	44	-1.0	-49.57	373.80	2.65	-46.92
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)NC2(CCCO)CC2)=C1	REAL300017412640	0	36	-1.0	-46.24	314.24	1.30	-44.94
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)[N-]C2(CCCO)CC2)=C1	REAL300017412640	1	35	-2.0	-97.27	326.39	1.60	-95.67
CC1=CC(S(=O)(=O)NC2(CCCO)CC2)=CC(C(=O)[O-])=C1C	REAL300017412641	0	42	-1.0	-59.17	350.13	2.68	-56.49
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)NC2(CCCO)CC2)=C1	REAL300017412642	0	38	-1.0	-46.71	340.04	2.20	-44.51
O=C([O-])C1=CC(S(=O)(=O)NC2(CCCO)CC2)=C(Br)C=C1F	REAL300017412643	0	36	-1.0	-50.22	322.74	2.36	-47.86
COC1=CC(S(=O)(=O)NC2(CCCO)CC2)=C(Cl)C=C1C(=O)[O-]	REAL300017412644	0	40	-1.0	-52.68	334.23	1.69	-50.99
O=C([O-])C1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C=C1Br	REAL300017412645	0	36	-1.0	-47.51	328.88	1.98	-45.53
CC1=C(Br)C=C(S(=O)(=O)NC2(CCCO)CC2)C=C1C(=O)[O-]	REAL300017412646	0	39	-1.0	-50.55	346.36	2.35	-48.20
CC1=C(Br)C=C(C(=O)[O-])C=C1S(=O)(=O)NC1(CCCO)CC1	REAL300017412647	0	39	-1.0	-50.48	345.40	3.24	-47.24
CC1=CC(S(=O)(=O)NC2(CCCO)CC2)=CC(C(=O)[O-])=C1F	REAL300017412648	0	39	-1.0	-54.86	334.90	1.89	-52.97
CC1=CC(F)=C(S(=O)(=O)NC2(CCCO)CC2)C=C1C(=O)[O-]	REAL300017412649	0	39	-1.0	-50.97	333.77	1.99	-48.98
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2(CCCO)CC2)=C1Cl	REAL300017412650	0	39	-1.0	-53.28	330.14	2.04	-51.24
CC1=CC(S(=O)(=O)NC2(CCCO)CC2)=CC(C(=O)[O-])=C1Cl	REAL300017412651	0	39	-1.0	-54.64	343.23	2.50	-52.14
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NC1(CCCO)CC1	REAL300017412652	0	39	-1.0	-47.87	342.64	2.91	-44.96
COC1=CC(Cl)=C(S(=O)(=O)NC2(CCCO)CC2)C=C1C(=O)[O-]	REAL300017412653	0	40	-1.0	-58.35	334.24	1.70	-56.65
O=C([O-])C1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C(OC(F)(F)F)=C1	REAL300017412654	0	40	-1.0	-47.03	344.63	1.93	-45.10
O=C([O-])C1=CC=C(S(=O)(=O)NC2(CCCO)CC2)C([N+](=O)[O-])=C1	REAL300017412655	0	38	-1.0	-45.48	331.99	3.07	-42.41
O=C([O-])C1=CC=C(S(=O)(=O)NC2(CCCO)CC2)S1	REAL300017412656	0	33	-1.0	-49.06	302.08	0.34	-48.72
O=C([O-])CC1=CC=CC(S(=O)(=O)NC2(CCCO)CC2)=C1	REAL300017412657	0	39	-1.0	-46.03	334.52	2.20	-43.83
O=C([O-])C1=CC(S(=O)(=O)NC2(CCCO)CC2)=CC=C1[N+](=O)[O-]	REAL300017412658	0	38	-1.0	-58.99	336.76	2.54	-56.45
CC1=CC(C)=C(S(=O)(=O)NC2(CCCO)CC2)C(C)=C1CC(=O)[O-]	REAL300017412659	0	48	-1.0	-54.91	375.33	4.05	-50.86
O=C([O-])C1=CC=CC(S(=O)(=O)NC2(CCCO)CC2)=C1[N+](=O)[O-]	REAL300017412660	0	38	-1.0	-59.59	339.43	3.68	-55.91
CC(C)(C)C1=C(S(=O)(=O)NC2(CCCO)CC2)C=C(C(=O)[O-])S1	REAL300017412661	0	45	-1.0	-49.94	352.70	3.31	-46.63
CC1=C(Cl)C=C(S(=O)(=O)NC2(CCCO)CC2)C=C1C(=O)[O-]	REAL300017412662	0	39	-1.0	-50.51	342.33	2.28	-48.23
CC1=C(F)C=C(S(=O)(=O)NC2(CCCO)CC2)C=C1C(=O)[O-]	REAL300017412663	0	39	-1.0	-49.93	333.60	1.87	-48.06
O=C([O-])C1=CC(S(=O)(=O)NC2(CCCO)CC2)=CC2=CC=CC=C21	REAL300017412664	0	42	-1.0	-57.39	353.67	3.86	-53.53
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NC2(CCCO)CC2)=C1OC	REAL300017412665	0	47	-1.0	-49.55	396.59	2.08	-47.47
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC1(CCCO)CC1	REAL300017412666	0	40	-1.0	-50.35	329.51	1.49	-48.86
O=C([O-])C1=CC=CC(S(=O)(=O)NC2(CCCO)CC2)=C1F	REAL300017412667	0	36	-1.0	-52.51	306.19	1.19	-51.32
O=C([O-])C1=CC(S(=O)(=O)NC2(CCCO)CC2)=CC(C(=O)[O-])=C1	REAL300017412668	0	38	-2.0	-113.53	341.16	2.28	-111.25
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NC2(CCCO)CC2)=C1	REAL300017412669	0	40	-1.0	-53.40	326.30	1.42	-51.98
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)NC2(CCCO)CC2)=C1	REAL300017412670	0	36	-2.0	-107.18	308.24	0.41	-106.77
O=C([O-])C1=CC=C(O)C(S(=O)(=O)NC2(CCCO)CC2)=C1	REAL300017412670	1	37	-1.0	-54.91	313.81	-0.65	-55.56
O=C([O-])C1=CC=NC(S(=O)(=O)NC2(CCCO)CC2)=C1	REAL300017412671	0	35	-1.0	-50.52	311.61	-0.23	-50.75
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NC1(CCCO)CC1	REAL300017412672	0	39	-1.0	-58.10	321.78	2.43	-55.67
O=C([O-])C1=CC(S(=O)(=O)NC2(CCCO)CC2)=C(Cl)O1	REAL300017412673	0	33	-1.0	-49.45	295.34	0.24	-49.21
O=C([O-])C1=CC(S(=O)(=O)NC2(CCCO)CC2)=CC=C1OC(F)(F)F	REAL300017412674	0	40	-1.0	-55.28	356.43	2.02	-53.26
O=C([O-])C1=C(F)C=CC(S(=O)(=O)NC2(CCCO)CC2)=C1F	REAL300017412675	0	36	-1.0	-54.59	306.44	1.39	-53.20
O=C([O-])C1=CC(S(=O)(=O)NC2(CCCO)CC2)=CC(F)=C1F	REAL300017412676	0	36	-1.0	-53.02	323.60	1.83	-51.19
O=C([O-])C1CC2=CC=C(S(=O)(=O)NC3(CCCO)CC3)C=C2C1	REAL300017412677	0	43	-1.0	-49.19	357.76	3.62	-45.57
CCC1=C(S(=O)(=O)NC2(CCCO)CC2)C=C(C(=O)[O-])O1	REAL300017412678	0	39	-1.0	-54.85	324.93	1.39	-53.46
CCN1C=C(S(=O)(=O)NCCC(C)(C)CC)C=C1C(=O)[O-]	REAL300017412679	0	44	-1.0	-52.15	353.74	5.22	-46.93
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1C(C)C	REAL300017412680	0	49	-1.0	-54.51	379.62	7.13	-47.38
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCCC2	REAL300017412681	0	50	-1.0	-56.15	381.29	7.70	-48.45
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCC2	REAL300017412682	0	47	-1.0	-56.57	368.61	6.92	-49.65
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Cl	REAL300017412683	0	40	-1.0	-47.88	327.29	5.05	-42.83
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(Cl)C(C(=O)[O-])=C1	REAL300017412684	0	40	-1.0	-49.91	338.21	5.40	-44.51
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300017412685	0	43	-1.0	-51.51	341.73	5.54	-45.97
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1C	REAL300017412686	0	46	-1.0	-56.10	357.24	6.44	-49.66
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(CC(=O)[O-])S1	REAL300017412687	0	40	-1.0	-47.18	340.27	4.95	-42.23
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300017412688	0	43	-1.0	-55.01	340.35	5.93	-49.08
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CS1	REAL300017412689	0	37	-1.0	-48.64	318.88	4.03	-44.61
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC(C)(C)CC	REAL300017412690	0	46	-1.0	-54.63	357.04	6.83	-47.80
CCC(C)(C)CCNS(=O)(=O)C1=CN(C)C(C(=O)[O-])=C1	REAL300017412691	0	41	-1.0	-51.46	332.35	4.36	-47.10
CCC(C)(C)CCNS(=O)(=O)C1=CC(C)=C(C(=O)[O-])S1	REAL300017412692	0	40	-1.0	-46.95	334.81	4.70	-42.25
CCC(C)(C)CCNS(=O)(=O)C1=C(C)OC(C)=C1C(=O)[O-]	REAL300017412693	0	43	-1.0	-54.76	340.10	5.39	-49.37
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1Cl	REAL300017412694	0	40	-1.0	-48.27	331.81	5.07	-43.20
CCC(C)(C)CCNS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300017412695	0	43	-1.0	-48.10	335.61	5.70	-42.40
CCC1=CC=C(S(=O)(=O)NCCC(C)(C)CC)C=C1C(=O)[O-]	REAL300017412696	0	46	-1.0	-51.38	359.94	6.20	-45.18
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(C(=O)[O-])C(C)=C1	REAL300017412697	0	43	-1.0	-47.34	341.71	5.55	-41.79
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Br	REAL300017412698	0	40	-1.0	-44.17	342.09	5.77	-38.40
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(C(=O)[O-])C(C(F)(F)F)=C1	REAL300017412699	0	43	-1.0	-46.62	355.82	5.82	-40.80
CCC(C)(C)CCNS(=O)(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300017412700	0	40	-1.0	-53.63	334.59	4.99	-48.64
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C	REAL300017412701	0	43	-1.0	-48.86	345.46	5.95	-42.91
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017412702	0	40	-1.0	-49.10	341.95	5.50	-43.60
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017412703	0	47	-1.0	-44.92	382.15	3.60	-41.32
CCC(C)(C)CCNS(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC	REAL300017412704	0	48	-1.0	-54.48	377.56	6.13	-48.35
CCC(C)(C)CCNS(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC	REAL300017412705	0	47	-1.0	-50.90	368.39	5.62	-45.28
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1	REAL300017412706	0	47	-1.0	-51.93	376.17	5.14	-46.79
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C	REAL300017412707	0	46	-1.0	-54.79	356.22	6.46	-48.33
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C	REAL300017412708	0	44	-1.0	-56.44	349.09	3.97	-52.47
CCC(C)(C)CCNS(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1	REAL300017412709	0	48	-1.0	-53.73	384.01	4.82	-48.91
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017412710	0	51	-1.0	-43.27	402.54	6.07	-37.20
CCOC1=CC=C(S(=O)(=O)NCCC(C)(C)CC)C=C1C(=O)[O-]	REAL300017412711	0	47	-1.0	-58.06	374.84	5.98	-52.08
CCC(C)(C)CCNS(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1	REAL300017412712	0	37	-1.0	-46.28	321.97	4.24	-42.04
CCC(C)(C)CCNS(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017412713	0	37	-1.0	-50.36	317.36	4.03	-46.33
CCC(C)(C)CCNS(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300017412714	0	40	-1.0	-52.40	330.44	4.11	-48.29
CCC(C)(C)CCNS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017412715	0	46	-1.0	-55.76	367.86	4.78	-50.98
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017412716	0	50	-1.0	-51.11	405.45	6.26	-44.85
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017412717	0	44	-1.0	-47.98	372.81	5.83	-42.15
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(Cl)=C1	REAL300017412718	0	50	-1.0	-49.90	415.25	6.74	-43.16
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1	REAL300017412719	0	47	-1.0	-47.89	376.85	6.00	-41.89
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1	REAL300017412720	0	53	-1.0	-48.90	419.30	6.93	-41.97
CCC(C)(C)CCNS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017412721	0	40	-1.0	-45.33	353.37	5.86	-39.47
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017412722	0	40	-1.0	-43.60	342.44	5.51	-38.09
CCC(C)(C)CCNS(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1	REAL300017412723	0	37	-1.0	-43.37	333.95	4.54	-38.83
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C	REAL300017412724	0	46	-1.0	-51.73	358.95	6.52	-45.21
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300017412725	0	43	-1.0	-48.82	340.29	5.93	-42.89
CCC(C)(C)CCNS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017412726	0	40	-1.0	-46.53	346.99	5.62	-40.91
CCC(C)(C)CCNS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017412727	0	40	-1.0	-46.28	332.10	5.07	-41.21
CCC(C)(C)CCNS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1C	REAL300017412728	0	43	-1.0	-43.54	356.10	6.40	-37.14
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017412729	0	40	-1.0	-44.50	327.27	5.04	-39.46
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017412730	0	40	-1.0	-49.78	330.21	5.05	-44.73
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C	REAL300017412731	0	43	-1.0	-49.45	354.14	6.34	-43.11
CCC(C)(C)CCNS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017412732	0	40	-1.0	-48.12	346.40	5.54	-42.58
CCC(C)(C)CCNS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017412733	0	40	-1.0	-45.19	344.05	5.45	-39.74
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F	REAL300017412734	0	43	-1.0	-48.02	344.19	5.40	-42.62
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Br	REAL300017412735	0	43	-1.0	-48.53	360.25	6.34	-42.19
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017412736	0	40	-1.0	-45.53	339.83	5.43	-40.10
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1OC	REAL300017412737	0	44	-1.0	-54.49	346.09	4.84	-49.65
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017412738	0	41	-1.0	-53.13	334.51	3.06	-50.07
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017412739	0	44	-1.0	-49.66	357.14	6.30	-43.36
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017412740	0	40	-1.0	-47.62	342.10	5.78	-41.84
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017412741	0	46	-1.0	-47.27	369.26	6.60	-40.67
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017412742	0	40	-1.0	-47.60	323.91	4.77	-42.83
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017412743	0	43	-1.0	-48.05	347.86	5.79	-42.26
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(OC)C(C(=O)[O-])=C1	REAL300017412744	0	44	-1.0	-57.62	352.99	5.08	-52.54
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017412745	0	44	-1.0	-47.57	356.79	5.29	-42.28
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017412746	0	44	-1.0	-49.92	363.00	5.36	-44.56
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017412747	0	40	-1.0	-44.45	323.88	4.77	-39.68
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017412748	0	40	-1.0	-46.24	338.19	5.41	-40.83
CCC(C)(C)CCNS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F	REAL300017412749	0	43	-1.0	-52.85	343.49	5.39	-47.46
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017412750	0	48	-1.0	-47.96	389.43	6.42	-41.54
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017412751	0	40	-1.0	-42.30	330.19	4.83	-37.47
CCC(C)(C)CC[N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017412751	1	39	-2.0	-95.46	335.21	4.74	-90.72
CCC(C)(C)CCNS(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1	REAL300017412752	0	46	-1.0	-54.00	363.19	6.21	-47.79
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017412753	0	42	-1.0	-43.56	353.89	5.68	-37.88
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1Br	REAL300017412754	0	40	-1.0	-48.13	346.62	5.80	-42.33
CCC(C)(C)CCNS(=O)(=O)C1=CC(OC)=C(C(=O)[O-])C=C1Cl	REAL300017412755	0	44	-1.0	-49.50	354.52	5.11	-44.39
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017412756	0	40	-1.0	-45.41	341.93	5.51	-39.90
CCC(C)(C)CCNS(=O)(=O)C1=CC(Br)=C(C)C(C(=O)[O-])=C1	REAL300017412757	0	43	-1.0	-47.20	363.54	6.17	-41.03
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300017412758	0	43	-1.0	-49.57	358.28	6.43	-43.14
CCC(C)(C)CCNS(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1	REAL300017412759	0	43	-1.0	-54.01	350.54	5.66	-48.35
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F	REAL300017412760	0	43	-1.0	-47.31	339.99	5.30	-42.01
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl	REAL300017412761	0	43	-1.0	-48.64	345.99	5.63	-43.01
CCC(C)(C)CCNS(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1	REAL300017412762	0	43	-1.0	-50.69	356.93	5.97	-44.72
CCC(C)(C)CCNS(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C	REAL300017412763	0	43	-1.0	-43.53	351.53	6.30	-37.23
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=C(OC)C=C1Cl	REAL300017412764	0	44	-1.0	-53.41	354.59	5.11	-48.30
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017412765	0	44	-1.0	-45.09	359.57	5.27	-39.82
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017412766	0	42	-1.0	-42.51	343.13	6.51	-36.00
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017412767	0	37	-1.0	-46.77	317.95	4.14	-42.63
CCC(C)(C)CCNS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017412768	0	43	-1.0	-51.04	347.87	5.78	-45.26
CCC(C)(C)CCNS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017412769	0	42	-1.0	-59.47	352.27	6.11	-53.36
CCC(C)(C)CCNS(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C	REAL300017412770	0	52	-1.0	-47.96	383.10	7.53	-40.43
CCC(C)(C)CCNS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017412771	0	42	-1.0	-55.23	349.27	6.81	-48.42
CCC(C)(C)CCNS(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1	REAL300017412772	0	49	-1.0	-48.49	375.97	6.74	-41.75
CCC(C)(C)CCNS(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1	REAL300017412773	0	43	-1.0	-47.15	359.44	6.08	-41.07
CCC(C)(C)CCNS(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1	REAL300017412774	0	43	-1.0	-46.49	350.63	5.69	-40.80
CCC(C)(C)CCNS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017412775	0	46	-1.0	-57.51	366.74	7.14	-50.37
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017412776	0	40	-1.0	-43.15	334.63	4.85	-38.30
CCC(C)(C)CC[N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017412776	1	39	-2.0	-92.49	339.59	4.76	-87.73
CCC(C)(C)CCNS(=O)(=O)C1=CC(CC(=O)[O-])=CC(OC)=C1OC	REAL300017412777	0	51	-1.0	-49.20	405.21	5.61	-43.59
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC	REAL300017412778	0	44	-1.0	-47.59	346.12	4.85	-42.74
CCC(C)(C)CCNS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017412779	0	40	-1.0	-52.92	322.04	4.73	-48.19
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017412780	0	42	-2.0	-108.26	354.10	5.57	-102.69
CCC(C)(C)CCNS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1O	REAL300017412781	0	44	-1.0	-49.40	346.86	4.01	-45.39
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017412782	0	40	-2.0	-104.89	324.09	3.63	-101.26
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017412782	1	41	-1.0	-51.08	335.05	2.76	-48.32
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017412783	0	39	-1.0	-49.11	319.15	3.34	-45.77
CCC(C)(C)CCNS(=O)(=O)C1=C(C)NN=C1C(=O)[O-]	REAL300017412784	0	40	-1.0	-58.26	316.67	2.82	-55.44
CCC(C)(C)CCNS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1C	REAL300017412785	0	43	-1.0	-56.15	344.84	5.96	-50.19
CCC(C)(C)CCNS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017412786	0	37	-1.0	-45.32	317.17	3.62	-41.70
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1	REAL300017412787	0	44	-1.0	-50.58	369.48	5.56	-45.02
CCC(C)(C)CCNS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017412788	0	40	-1.0	-54.18	326.60	4.76	-49.42
CCC(C)(C)CCNS(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1	REAL300017412789	0	40	-1.0	-48.29	336.51	5.10	-43.19
CCC(C)(C)CCNS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017412790	0	47	-1.0	-48.49	371.13	6.90	-41.59
CCC1=C(S(=O)(=O)NCCC(C)(C)CC)C=C(C(=O)[O-])O1	REAL300017412791	0	43	-1.0	-51.94	349.84	4.91	-47.03
CCN1C=C(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)C=C1C(=O)[O-]	REAL300017412792	0	41	-1.0	-57.08	372.72	3.31	-53.77
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC(O)C1=CC=CC(C#N)=C1	REAL300017412793	0	46	-1.0	-59.27	398.50	5.20	-54.07
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCC3)=C1	REAL300017412794	0	44	-1.0	-60.89	387.63	4.99	-55.90
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2Cl)=C1	REAL300017412795	0	37	-1.0	-54.00	346.25	3.16	-50.84
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=C(Cl)C(C(=O)[O-])=C2)=C1	REAL300017412796	0	37	-1.0	-54.14	357.15	3.50	-50.64
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300017412797	0	37	-1.0	-59.56	344.64	3.10	-56.46
CC1=CC=C(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)C=C1C(=O)[O-]	REAL300017412798	0	40	-1.0	-55.08	360.69	3.63	-51.45
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300017412799	0	37	-1.0	-55.34	344.64	3.11	-52.23
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)=C1C	REAL300017412800	0	43	-1.0	-60.16	376.23	4.54	-55.62
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=C(CC(=O)[O-])S2)=C1	REAL300017412801	0	37	-1.0	-52.57	359.28	3.04	-49.53
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC(O)C1=CC=CC(C#N)=C1	REAL300017412802	0	40	-1.0	-58.94	359.34	4.01	-54.93
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC(C(=O)[O-])=CS2)=C1	REAL300017412803	0	34	-1.0	-53.94	337.89	2.12	-51.82
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC(O)C1=CC=CC(C#N)=C1	REAL300017412804	0	43	-1.0	-58.46	376.41	4.90	-53.56
CN1C=C(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)C=C1C(=O)[O-]	REAL300017412805	0	38	-1.0	-58.82	351.28	2.45	-56.37
CC1=C(C(=O)[O-])SC(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)=C1	REAL300017412806	0	37	-1.0	-53.03	353.76	2.79	-50.24
CC1=C(C(=O)[O-])C(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)=C(C)O1	REAL300017412807	0	40	-1.0	-55.63	359.11	3.47	-52.16
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC(C(=O)[O-])=C(F)C=C2Cl)=C1	REAL300017412808	0	37	-1.0	-54.23	350.88	3.18	-51.05
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NCC(O)C1=CC=CC(C#N)=C1	REAL300017412809	0	40	-1.0	-51.72	354.56	3.79	-47.93
CCC1=CC=C(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)C=C1C(=O)[O-]	REAL300017412810	0	43	-1.0	-54.83	378.87	4.29	-50.54
CC1=CC(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)=CC=C1C(=O)[O-]	REAL300017412811	0	40	-1.0	-51.96	360.73	3.63	-48.33
CC1=C(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)C=C(C(=O)[O-])S1	REAL300017412812	0	37	-1.0	-58.15	353.17	3.08	-55.07
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NCC(O)C1=CC=CC(C#N)=C1	REAL300017412813	0	40	-1.0	-53.60	364.53	4.03	-49.57
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NCC(O)C1=CC=CC(C#N)=C1	REAL300017412814	0	44	-1.0	-55.66	387.41	3.71	-51.95
COC1=CC=C(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)C=C1CC(=O)[O-]	REAL300017412815	0	44	-1.0	-59.57	395.09	3.24	-56.33
CC1=CC(C)=C(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)C=C1C(=O)[O-]	REAL300017412816	0	43	-1.0	-69.67	389.52	3.11	-66.56
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NCC(O)C1=CC=CC(C#N)=C1	REAL300017412817	0	41	-1.0	-60.45	368.07	2.06	-58.39
CCOC1=CC=C(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)C=C1C(=O)[O-]	REAL300017412818	0	44	-1.0	-65.50	393.73	4.09	-61.41
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CSC(C(=O)[O-])=C2)=C1	REAL300017412819	0	34	-1.0	-57.84	336.30	2.13	-55.71
CC1=C(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)C=C(C(=O)[O-])O1	REAL300017412820	0	37	-1.0	-57.68	349.39	2.21	-55.47
CC1=CC(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)=CC=C1OCC(=O)[O-]	REAL300017412821	0	44	-1.0	-53.18	395.87	4.07	-49.11
CC1=CC=C(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)C(C)=C1C(=O)[O-]	REAL300017412822	0	43	-1.0	-59.48	378.19	4.63	-54.85
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCC(O)C1=CC=CC(C#N)=C1	REAL300017412823	0	40	-1.0	-53.31	359.32	4.00	-49.31
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC(F)=CC(C(=O)[O-])=C2)=C1	REAL300017412824	0	37	-1.0	-51.70	351.12	3.15	-48.55
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2Cl)=C1	REAL300017412825	0	37	-1.0	-48.57	346.22	3.15	-45.42
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C(F)=C2)=C1	REAL300017412826	0	37	-1.0	-57.78	349.16	3.14	-54.64
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NCC(O)C1=CC=CC(C#N)=C1	REAL300017412827	0	40	-1.0	-54.12	373.21	4.42	-49.70
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC(Cl)=C(F)C(C(=O)[O-])=C2)=C1	REAL300017412828	0	37	-1.0	-51.71	365.42	3.62	-48.09
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC(F)=C(Cl)C(C(=O)[O-])=C2)=C1	REAL300017412829	0	37	-1.0	-48.73	363.07	3.53	-45.20
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)=C1F	REAL300017412830	0	40	-1.0	-53.88	363.20	3.49	-50.39
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC(O)C1=CC=CC(C#N)=C1	REAL300017412831	0	41	-1.0	-60.62	365.09	2.93	-57.69
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=C(O)C(C(=O)[O-])=C2)=C1	REAL300017412832	0	38	-1.0	-57.18	353.44	1.15	-56.03
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=C(C=CC(=O)[O-])C=C2)=C1	REAL300017412833	0	41	-1.0	-57.05	376.10	4.40	-52.65
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=C(CCC(=O)[O-])C=C2)=C1	REAL300017412834	0	43	-1.0	-54.34	388.22	4.69	-49.65
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2F)=C1	REAL300017412835	0	37	-1.0	-53.70	342.87	2.85	-50.85
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=C(CC(=O)[O-])C=C2)=C1	REAL300017412836	0	40	-1.0	-54.52	366.82	3.89	-50.63
COC1=CC=C(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)C=C1C(=O)[O-]	REAL300017412837	0	41	-1.0	-61.38	371.92	3.17	-58.21
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=C(OCC(=O)[O-])C=C2)=C1	REAL300017412838	0	41	-1.0	-54.97	375.72	3.39	-51.58
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=C(OCC(=O)[O-])C(F)=C2)=C1	REAL300017412839	0	41	-1.0	-57.87	381.93	3.45	-54.42
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2F)=C1	REAL300017412840	0	37	-1.0	-48.54	342.84	2.86	-45.68
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C(Cl)=C2)=C1	REAL300017412841	0	37	-1.0	-51.16	357.20	3.49	-47.67
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)=C1	REAL300017412842	0	40	-1.0	-52.88	362.55	3.49	-49.39
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)=C1	REAL300017412843	0	37	-1.0	-47.57	349.20	2.92	-44.65
N#CC1=CC=CC(C(O)C[N-]S(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)=C1	REAL300017412843	1	36	-2.0	-96.28	354.15	2.84	-93.44
CC1=CC(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)=CC(C(=O)[O-])=C1C	REAL300017412844	0	43	-1.0	-56.06	381.51	4.25	-51.81
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=C1	REAL300017412845	0	39	-1.0	-47.51	372.90	3.75	-43.76
CC1=CC(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)=CC(C(=O)[O-])=C1F	REAL300017412846	0	40	-1.0	-59.44	369.55	3.74	-55.70
CC1=CC(F)=C(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)C=C1C(=O)[O-]	REAL300017412847	0	40	-1.0	-53.09	358.99	3.39	-49.70
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)=C1Cl	REAL300017412848	0	40	-1.0	-54.49	365.03	3.73	-50.76
CC1=CC(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)=CC(C(=O)[O-])=C1Cl	REAL300017412849	0	40	-1.0	-56.10	375.94	4.04	-52.06
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NCC(O)C1=CC=CC(C#N)=C1	REAL300017412850	0	40	-1.0	-47.57	371.28	4.30	-43.27
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2[N+](=O)[O-])=C1	REAL300017412851	0	39	-1.0	-46.93	362.24	4.59	-42.34
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])S2)=C1	REAL300017412852	0	34	-1.0	-52.98	336.91	2.24	-50.74
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=CC(CC(=O)[O-])=C2)=C1	REAL300017412853	0	40	-1.0	-57.55	366.81	3.88	-53.67
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=C([N+](=O)[O-])C(C(=O)[O-])=C2)=C1	REAL300017412854	0	39	-1.0	-64.53	371.19	4.19	-60.34
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2[N+](=O)[O-])=C1	REAL300017412855	0	39	-1.0	-63.03	368.21	4.93	-58.10
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC3=CC=CC=C3C(C(=O)[O-])=C2)=C1	REAL300017412858	0	43	-1.0	-59.64	385.74	5.22	-54.42
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCC(O)C1=CC=CC(C#N)=C1	REAL300017412859	0	41	-1.0	-52.21	365.16	2.93	-49.28
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2F)=C1	REAL300017412860	0	37	-1.0	-55.79	341.00	2.82	-52.97
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC(C(=O)[O-])=CC(C(=O)[O-])=C2)=C1	REAL300017412861	0	39	-2.0	-113.32	373.05	3.67	-109.65
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)=C1	REAL300017412862	0	41	-1.0	-50.00	365.89	2.09	-47.91
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2[O-])=C1	REAL300017412863	0	37	-2.0	-106.03	343.05	1.72	-104.31
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2O)=C1	REAL300017412863	1	38	-1.0	-55.37	354.15	0.82	-54.55
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=N2)=C1	REAL300017412864	0	36	-1.0	-51.91	340.92	1.20	-50.71
CC1=C(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)C(C(=O)[O-])=NN1	REAL300017412865	0	37	-1.0	-63.08	337.64	0.99	-62.09
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NCC(O)C1=CC=CC(C#N)=C1	REAL300017412866	0	40	-1.0	-60.57	363.78	4.05	-56.52
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=C(Cl)OC(C(=O)[O-])=C2)=C1	REAL300017412867	0	34	-1.0	-50.26	336.23	1.69	-48.57
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=C(F)C(C(=O)[O-])=C2F)=C1	REAL300017412868	0	37	-1.0	-57.52	345.60	2.85	-54.67
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC(F)=C(F)C(C(=O)[O-])=C2)=C1	REAL300017412869	0	37	-1.0	-51.95	355.54	3.18	-48.77
N#CC1=CC=CC(C(O)CNS(=O)(=O)C2=CC=C3CC(C(=O)[O-])CC3=C2)=C1	REAL300017412870	0	44	-1.0	-56.36	390.08	4.99	-51.37
CCC1=C(S(=O)(=O)NCC(O)C2=CC=CC(C#N)=C2)C=C(C(=O)[O-])O1	REAL300017412871	0	40	-1.0	-56.10	369.00	3.01	-53.09
CCSC1=CC=C(CNS(=O)(=O)C2=CN(CC)C(C(=O)[O-])=C2)C=C1	REAL300017412872	0	43	-1.0	-54.35	384.35	7.15	-47.20
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2C(C)C)C=C1	REAL300017412873	0	48	-1.0	-54.48	410.16	9.04	-45.44
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCC3)C=C1	REAL300017412874	0	46	-1.0	-56.55	399.26	8.85	-47.70
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2Cl)C=C1	REAL300017412875	0	39	-1.0	-49.26	357.93	7.00	-42.26
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(Cl)C(C(=O)[O-])=C2)C=C1	REAL300017412876	0	39	-1.0	-52.45	368.83	7.33	-45.12
CCSC1=CC=C(CNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300017412877	0	39	-1.0	-54.37	356.33	6.93	-47.44
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C=C1	REAL300017412878	0	42	-1.0	-53.73	372.37	7.47	-46.26
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300017412879	0	39	-1.0	-49.88	356.31	6.94	-42.94
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC(C)=C2C)C=C1	REAL300017412880	0	45	-1.0	-56.16	387.93	8.37	-47.79
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(CC(=O)[O-])S2)C=C1	REAL300017412881	0	39	-1.0	-48.17	370.92	6.88	-41.29
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2C)C=C1	REAL300017412882	0	42	-1.0	-55.12	370.96	7.84	-47.28
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CS2)C=C1	REAL300017412883	0	36	-1.0	-50.65	349.51	5.96	-44.69
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2CC)C=C1	REAL300017412884	0	45	-1.0	-54.71	388.10	8.72	-45.99
CCSC1=CC=C(CNS(=O)(=O)C2=CN(C)C(C(=O)[O-])=C2)C=C1	REAL300017412885	0	40	-1.0	-53.55	362.98	6.28	-47.27
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C)=C(C(=O)[O-])S2)C=C1	REAL300017412886	0	39	-1.0	-47.99	365.45	6.62	-41.37
CCSC1=CC=C(CNS(=O)(=O)C2=C(C)OC(C)=C2C(=O)[O-])C=C1	REAL300017412887	0	42	-1.0	-53.33	370.73	7.31	-46.02
CCSC1=CC=C(CNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2C)C=C1	REAL300017412888	0	42	-1.0	-50.20	365.52	7.68	-42.52
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(CC)C(C(=O)[O-])=C2)C=C1	REAL300017412889	0	45	-1.0	-53.66	390.26	8.12	-45.54
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(C(=O)[O-])C(C)=C2)C=C1	REAL300017412890	0	42	-1.0	-49.03	372.33	7.48	-41.55
CCSC1=CC=C(CNS(=O)(=O)C2=C(C)SC(C(=O)[O-])=C2)C=C1	REAL300017412891	0	39	-1.0	-53.89	365.23	6.89	-47.00
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2C)C=C1	REAL300017412892	0	42	-1.0	-49.25	376.13	7.88	-41.37
CCSC1=CC=C(CNS(=O)(=O)C2=CC(CC(=O)[O-])=CC=C2OC)C=C1	REAL300017412893	0	46	-1.0	-52.15	399.03	7.54	-44.61
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(OC)C(CC(=O)[O-])=C2)C=C1	REAL300017412894	0	46	-1.0	-55.52	406.79	7.07	-48.45
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=C(C)C=C2C)C=C1	REAL300017412895	0	45	-1.0	-54.75	386.91	8.38	-46.37
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=C(O)C=C2C)C=C1	REAL300017412896	0	43	-1.0	-56.62	379.72	5.89	-50.73
CCOC1=CC=C(S(=O)(=O)NCC2=CC=C(SCC)C=C2)C=C1C(=O)[O-]	REAL300017412897	0	46	-1.0	-58.08	405.46	7.91	-50.17
CCSC1=CC=C(CNS(=O)(=O)C2=CSC(C(=O)[O-])=C2)C=C1	REAL300017412898	0	36	-1.0	-50.71	347.98	5.97	-44.74
CCSC1=CC=C(CNS(=O)(=O)C2=C(C)OC(C(=O)[O-])=C2)C=C1	REAL300017412899	0	39	-1.0	-52.82	361.03	6.05	-46.77
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(OCC(=O)[O-])C(C)=C2)C=C1	REAL300017412900	0	46	-1.0	-49.83	407.49	7.93	-41.90
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(C)C(C(=O)[O-])=C2C)C=C1	REAL300017412901	0	45	-1.0	-53.86	389.73	8.47	-45.39
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2C)C=C1	REAL300017412902	0	42	-1.0	-50.22	370.94	7.85	-42.37
CCSC1=CC=C(CNS(=O)(=O)C2=CC(F)=CC(C(=O)[O-])=C2)C=C1	REAL300017412903	0	39	-1.0	-48.67	362.74	7.00	-41.67
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C=C1	REAL300017412904	0	39	-1.0	-45.57	357.85	6.99	-38.58
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(C(=O)[O-])C(F)=C2)C=C1	REAL300017412905	0	39	-1.0	-52.10	360.85	6.98	-45.12
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC(Cl)=C2C)C=C1	REAL300017412906	0	42	-1.0	-49.76	384.85	8.27	-41.49
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC(C)=C2F)C=C1	REAL300017412907	0	42	-1.0	-49.36	374.77	7.32	-42.04
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2OC)C=C1	REAL300017412908	0	43	-1.0	-55.84	376.72	6.77	-49.07
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(O)C(C(=O)[O-])=C2)C=C1	REAL300017412909	0	40	-1.0	-55.59	365.12	4.98	-50.61
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=C1	REAL300017412910	0	43	-1.0	-51.58	387.78	8.23	-43.35
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=C1	REAL300017412911	0	45	-1.0	-49.03	399.90	8.53	-40.50
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2F)C=C1	REAL300017412912	0	39	-1.0	-49.06	354.55	6.69	-42.37
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(CC(=O)[O-])C=C2)C=C1	REAL300017412913	0	42	-1.0	-49.62	378.50	7.72	-41.90
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(OC)C(C(=O)[O-])=C2)C=C1	REAL300017412914	0	43	-1.0	-57.66	383.62	7.00	-50.66
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300017412915	0	43	-1.0	-49.54	387.40	7.22	-42.32
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(OCC(=O)[O-])C(F)=C2)C=C1	REAL300017412916	0	43	-1.0	-52.21	393.62	7.28	-44.93
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2F)C=C1	REAL300017412917	0	39	-1.0	-45.66	354.47	6.70	-38.96
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(C(=O)[O-])C(Cl)=C2)C=C1	REAL300017412918	0	39	-1.0	-48.43	368.83	7.34	-41.09
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C)=CC(C(=O)[O-])=C2F)C=C1	REAL300017412919	0	42	-1.0	-52.38	374.13	7.32	-45.06
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)C=C1	REAL300017412920	0	39	-1.0	-43.73	360.83	6.75	-36.98
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C)=C(C)C(C(=O)[O-])=C2)C=C1	REAL300017412921	0	45	-1.0	-53.62	393.13	8.10	-45.52
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1	REAL300017412922	0	41	-1.0	-44.52	384.53	7.60	-36.92
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C)=C(F)C(C(=O)[O-])=C2)C=C1	REAL300017412923	0	42	-1.0	-56.58	381.18	7.59	-48.99
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=C(C)C=C2F)C=C1	REAL300017412924	0	42	-1.0	-48.64	370.62	7.23	-41.41
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC(C)=C2Cl)C=C1	REAL300017412925	0	42	-1.0	-49.89	376.55	7.56	-42.33
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C)=C(Cl)C(C(=O)[O-])=C2)C=C1	REAL300017412926	0	42	-1.0	-53.15	387.57	7.89	-45.26
CCSC1=CC=C(CNS(=O)(=O)C2=CC(Cl)=CC(C(=O)[O-])=C2C)C=C1	REAL300017412927	0	42	-1.0	-45.56	382.23	8.19	-37.37
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2[N+](=O)[O-])C=C1	REAL300017412928	0	41	-1.0	-44.64	373.67	8.44	-36.20
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(C(=O)[O-])S2)C=C1	REAL300017412929	0	36	-1.0	-47.92	348.60	6.07	-41.85
CCSC1=CC=C(CNS(=O)(=O)C2=CC=CC(CC(=O)[O-])=C2)C=C1	REAL300017412930	0	42	-1.0	-52.76	378.50	7.71	-45.05
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C([N+](=O)[O-])C(C(=O)[O-])=C2)C=C1	REAL300017412931	0	41	-1.0	-62.62	382.88	8.03	-54.59
CCSC1=CC=C(CNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2[N+](=O)[O-])C=C1	REAL300017412932	0	41	-1.0	-57.64	379.89	8.78	-48.86
CCSC1=CC=C(CNS(=O)(=O)C2=CC(Cl)=C(C)C(C(=O)[O-])=C2)C=C1	REAL300017412933	0	42	-1.0	-47.48	390.08	8.00	-39.48
CCSC1=CC=C(CNS(=O)(=O)C2=CC(F)=C(C)C(C(=O)[O-])=C2)C=C1	REAL300017412934	0	42	-1.0	-46.88	381.27	7.61	-39.27
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2OC)C=C1	REAL300017412935	0	43	-1.0	-49.06	376.75	6.77	-42.29
CCSC1=CC=C(CNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2F)C=C1	REAL300017412936	0	39	-1.0	-52.43	352.78	6.66	-45.77
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC(C(=O)[O-])=C2)C=C1	REAL300017412937	0	41	-2.0	-109.01	384.74	7.49	-101.52
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C)=CC(C(=O)[O-])=C2O)C=C1	REAL300017412938	0	43	-1.0	-49.89	377.50	5.93	-43.96
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2[O-])C=C1	REAL300017412939	0	39	-2.0	-104.72	354.73	5.56	-99.16
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2O)C=C1	REAL300017412939	1	40	-1.0	-51.57	365.71	4.66	-46.91
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1	REAL300017412940	0	38	-1.0	-48.63	352.55	5.05	-43.58
CCSC1=CC=C(CNS(=O)(=O)C2=C(C)NN=C2C(=O)[O-])C=C1	REAL300017412941	0	39	-1.0	-59.79	349.25	4.84	-54.95
CCSC1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=C(F)C=C2C)C=C1	REAL300017412942	0	42	-1.0	-56.31	375.47	7.87	-48.44
CCSC1=CC=C(CNS(=O)(=O)C2=C(Cl)OC(C(=O)[O-])=C2)C=C1	REAL300017412943	0	36	-1.0	-46.69	347.84	5.54	-41.15
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C(F)C(C(=O)[O-])=C2F)C=C1	REAL300017412944	0	39	-1.0	-53.69	357.29	6.69	-47.00
CCSC1=CC=C(CNS(=O)(=O)C2=CC(F)=C(F)C(C(=O)[O-])=C2)C=C1	REAL300017412945	0	39	-1.0	-49.01	367.16	7.03	-41.98
CCSC1=CC=C(CNS(=O)(=O)C2=CC=C3CC(C(=O)[O-])CC3=C2)C=C1	REAL300017412946	0	46	-1.0	-50.56	401.78	8.82	-41.74
CCSC1=CC=C(CNS(=O)(=O)C2=C(CC)OC(C(=O)[O-])=C2)C=C1	REAL300017412947	0	42	-1.0	-52.28	380.67	6.86	-45.42
CCN1C=C(S(=O)(=O)N[C@]2(C)C[C@H](C)CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017412948	0	51	-1.0	-52.05	378.87	6.48	-45.57
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@]1(C)C[C@H](C)CC(C)(C)C1	REAL300017412949	0	56	-1.0	-55.42	405.22	8.34	-47.08
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCCC3)C1	REAL300017412950	0	57	-1.0	-56.57	408.23	9.12	-47.45
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCC3)C1	REAL300017412951	0	54	-1.0	-57.58	397.47	8.35	-49.23
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2Cl)C1	REAL300017412952	0	47	-1.0	-48.49	366.89	6.98	-41.51
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC=C(Cl)C(C(=O)[O-])=C2)C1	REAL300017412953	0	47	-1.0	-51.65	366.64	6.84	-44.81
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300017412954	0	47	-1.0	-53.26	350.09	6.30	-46.96
CC1=CC=C(S(=O)(=O)N[C@]2(C)C[C@H](C)CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017412955	0	50	-1.0	-50.97	367.71	6.85	-44.12
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300017412956	0	47	-1.0	-47.68	353.89	6.45	-41.23
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@]2(C)C[C@H](C)CC(C)(C)C2)=C1C	REAL300017412957	0	53	-1.0	-57.11	386.92	7.90	-49.21
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC=C(CC(=O)[O-])S2)C1	REAL300017412958	0	47	-1.0	-47.07	367.31	6.30	-40.77
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@]1(C)C[C@H](C)CC(C)(C)C1	REAL300017412959	0	50	-1.0	-56.44	368.95	7.21	-49.23
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300017412960	0	44	-1.0	-49.39	343.35	5.44	-43.95
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@]1(C)C[C@H](C)CC(C)(C)C1	REAL300017412961	0	53	-1.0	-56.47	384.48	8.09	-48.38
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CN(C)C(C(=O)[O-])=C2)C1	REAL300017412962	0	48	-1.0	-51.89	357.64	5.72	-46.17
CC1=C(C(=O)[O-])SC(S(=O)(=O)N[C@]2(C)C[C@H](C)CC(C)(C)C2)=C1	REAL300017412963	0	47	-1.0	-47.64	361.65	5.94	-41.70
CC1=C(C(=O)[O-])C(S(=O)(=O)N[C@]2(C)C[C@H](C)CC(C)(C)C2)=C(C)O1	REAL300017412964	0	50	-1.0	-53.89	362.60	6.43	-47.46
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC(C(=O)[O-])=C(F)C=C2Cl)C1	REAL300017412965	0	47	-1.0	-49.05	371.34	7.04	-42.01
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N[C@]1(C)C[C@H](C)CC(C)(C)C1	REAL300017412966	0	50	-1.0	-47.97	363.74	7.20	-40.77
CCC1=CC=C(S(=O)(=O)N[C@]2(C)C[C@H](C)CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017412967	0	53	-1.0	-53.14	388.62	7.63	-45.51
CC1=CC(S(=O)(=O)N[C@]2(C)C[C@H](C)CC(C)(C)C2)=CC=C1C(=O)[O-]	REAL300017412968	0	50	-1.0	-48.57	373.58	7.07	-41.50
CC1=C(S(=O)(=O)N[C@]2(C)C[C@H](C)CC(C)(C)C2)C=C(C(=O)[O-])S1	REAL300017412969	0	47	-1.0	-54.41	362.04	6.21	-48.20
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@]1(C)C[C@H](C)CC(C)(C)C1	REAL300017412970	0	50	-1.0	-50.09	375.14	7.28	-42.81
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC=C(C(=O)NCC(=O)[O-])C=C2)C1	REAL300017412971	0	54	-1.0	-44.54	410.33	5.03	-39.51
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N[C@]1(C)C[C@H](C)CC(C)(C)C1	REAL300017412972	0	55	-1.0	-53.92	413.32	7.32	-46.60
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N[C@]1(C)C[C@H](C)CC(C)(C)C1	REAL300017412973	0	54	-1.0	-50.70	404.12	6.80	-43.90
COC1=CC=C(S(=O)(=O)N[C@]2(C)C[C@H](C)CC(C)(C)C2)C=C1CC(=O)[O-]	REAL300017412974	0	54	-1.0	-51.29	404.36	6.58	-44.71
CC1=CC(C)=C(S(=O)(=O)N[C@]2(C)C[C@H](C)CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017412975	0	53	-1.0	-57.38	389.45	7.84	-49.54
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N[C@]1(C)C[C@H](C)CC(C)(C)C1	REAL300017412976	0	51	-1.0	-57.72	378.51	5.30	-52.42
COC1=CC(S(=O)(=O)N[C@]2(C)C[C@H](C)CC(C)(C)C2)=CC(C(=O)[O-])=C1OC	REAL300017412977	0	55	-1.0	-54.70	408.66	6.09	-48.61
CCOC1=CC=C(S(=O)(=O)N[C@]2(C)C[C@H](C)CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017412978	0	54	-1.0	-59.89	403.28	7.42	-52.47
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CSC(C(=O)[O-])=C2)C1	REAL300017412979	0	44	-1.0	-51.33	341.84	5.37	-45.96
CC1=C(S(=O)(=O)N[C@]2(C)C[C@H](C)CC(C)(C)C2)C=C(C(=O)[O-])O1	REAL300017412980	0	47	-1.0	-52.79	358.85	5.43	-47.36
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC3=C(OCCO3)C(C(=O)[O-])=C2)C1	REAL300017412981	0	53	-1.0	-55.43	395.89	6.22	-49.21
CC1=CC(S(=O)(=O)N[C@]2(C)C[C@H](C)CC(C)(C)C2)=CC=C1OCC(=O)[O-]	REAL300017412982	0	54	-1.0	-47.38	401.22	7.28	-40.10
CC1=CC=C(S(=O)(=O)N[C@]2(C)C[C@H](C)CC(C)(C)C2)C(C)=C1C(=O)[O-]	REAL300017412983	0	53	-1.0	-51.64	388.02	7.81	-43.83
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N[C@]1(C)C[C@H](C)CC(C)(C)C1	REAL300017412984	0	50	-1.0	-48.54	367.23	7.19	-41.35
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC(F)=CC(C(=O)[O-])=C2)C1	REAL300017412985	0	47	-1.0	-46.60	358.21	6.36	-40.24
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300017412986	0	47	-1.0	-44.02	366.46	6.98	-37.04
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300017412987	0	47	-1.0	-49.68	358.40	6.48	-43.20
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@]1(C)C[C@H](C)CC(C)(C)C1	REAL300017412988	0	50	-1.0	-50.71	382.19	7.56	-43.15
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC(Cl)=C(F)C(C(=O)[O-])=C2)C1	REAL300017412989	0	47	-1.0	-48.51	372.70	6.83	-41.68
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC(F)=C(Cl)C(C(=O)[O-])=C2)C1	REAL300017412990	0	47	-1.0	-45.41	370.16	6.73	-38.68
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@]2(C)C[C@H](C)CC(C)(C)C2)=C1F	REAL300017412991	0	50	-1.0	-48.26	378.97	7.07	-41.19
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@]1(C)C[C@H](C)CC(C)(C)C1	REAL300017412992	0	51	-1.0	-54.84	382.13	6.05	-48.79
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC=C(O)C(C(=O)[O-])=C2)C1	REAL300017412993	0	48	-1.0	-54.94	362.93	4.49	-50.45
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300017412994	0	51	-1.0	-49.37	385.33	7.74	-41.63
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300017412995	0	53	-1.0	-46.98	397.48	8.04	-38.94
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2F)C1	REAL300017412996	0	47	-1.0	-48.04	359.47	6.45	-41.59
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300017412997	0	50	-1.0	-48.13	376.06	7.24	-40.89
COC1=CC=C(S(=O)(=O)N[C@]2(C)C[C@H](C)CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017412998	0	51	-1.0	-57.10	381.16	6.51	-50.59
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300017412999	0	51	-1.0	-47.19	385.20	6.72	-40.47
C[C@@H]1CC(C)(C)C[C@](C)(NS(=O)(=O)C2=CC=C(OCC(=O)[O-])C(F)=C2)C1	REAL300017413000	0	51	-1.0	-49.53	391.18	6.79	-42.74
CCCC(C)(NS(=O)(=O)CC1=CC=C(C)C(F)=C1)C(=O)[O-]	REAL300017427578	0	40	-1.0	-40.89	323.91	5.34	-35.55
CCCC(C)(NS(=O)(=O)C1=CC=C(CC#N)C=C1)C(=O)[O-]	REAL300017427579	0	38	-1.0	-53.26	313.13	4.90	-48.36
CCCC(C)(NS(=O)(=O)C1=CC(F)=C(F)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017427580	0	40	-1.0	-42.84	336.49	4.41	-38.43
CCCC(C)(NS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2)C(=O)[O-]	REAL300017427581	0	46	-1.0	-48.26	355.17	5.14	-43.12
CCCC(C)(NS(=O)(=O)N1CCC2(CCCCC2)CC1)C(=O)[O-]	REAL300017427582	0	52	-1.0	-38.61	354.43	6.10	-32.51
CCCC(C)(NS(=O)(=O)C1=CC=CC2=CC=C(C)N=C21)C(=O)[O-]	REAL300017427583	0	42	-1.0	-51.19	338.77	4.87	-46.32
CCCC(C)(NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017427584	0	42	-1.0	-50.32	339.05	5.85	-44.47
CCCC(C)(NS(=O)(=O)C1=CN(C2CCOCC2)N=C1)C(=O)[O-]	REAL300017427585	0	45	-1.0	-46.02	349.26	2.24	-43.78
CCCC(C)(NS(=O)(=O)C1=CC(Cl)=CC=C1OCCCOC)C(=O)[O-]	REAL300017427586	0	48	-1.0	-44.98	400.02	4.99	-39.99
CCCN1C=NC(S(=O)(=O)NC(C)(CCC)C(=O)[O-])=C1	REAL300017427587	0	40	-1.0	-48.69	321.34	5.05	-43.64
CCCC(C)(NS(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017427588	0	35	-1.0	-36.19	325.56	4.94	-31.25
CCCC(C)([N-]S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017427588	1	34	-2.0	-111.21	325.02	4.83	-106.38
CCCC(C)(NS(=O)(=O)C1=C(C#N)SC=C1)C(=O)[O-]	REAL300017427589	0	32	-1.0	-39.98	290.65	3.45	-36.53
CCCC(C)(NS(=O)(=O)CC1CCC(F)CC1)C(=O)[O-]	REAL300017427590	0	43	-1.0	-40.69	320.45	4.96	-35.73
CCCC(C)(NS(=O)(=O)C1=CC=C(Cl)C(C)=C1)C(=O)[O-]	REAL300017427591	0	37	-1.0	-43.51	306.37	4.82	-38.69
CCCC(C)(NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1)C(=O)[O-]	REAL300017427592	0	40	-1.0	-52.11	318.95	4.65	-47.46
CCCC(C)(NS(=O)(=O)C1=CC=C(C2=NC(C)=CS2)C=C1)C(=O)[O-]	REAL300017427593	0	43	-1.0	-55.80	359.00	5.70	-50.10
CCCC(C)(NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017427594	0	40	-1.0	-44.34	354.73	5.16	-39.18
CCCC(C)([N-]S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017427594	1	39	-2.0	-125.99	355.05	5.06	-120.93
CCCC(C)(NS(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1F)C(=O)[O-]	REAL300017427595	0	43	-1.0	-47.17	358.03	5.13	-42.04
CCCC(C)(NS(=O)(=O)CC1=CC=CC(Br)=C1C)C(=O)[O-]	REAL300017427596	0	40	-1.0	-39.34	328.60	5.74	-33.60
CCCC(C)(NS(=O)(=O)CC1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017427597	0	37	-1.0	-40.04	316.00	5.10	-34.94
CCCC(C)(NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1)C(=O)[O-]	REAL300017427598	0	34	-1.0	-41.82	308.90	4.80	-37.02
CCCC(C)(NS(=O)(=O)C1=CC(C)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017427599	0	41	-1.0	-53.42	326.76	1.11	-52.31
CCCCCCCCOC1=CC=C(S(=O)(=O)NC(C)(CCC)C(=O)[O-])C=C1	REAL300017427600	0	59	-1.0	-45.71	450.66	8.59	-37.12
CCCC(C)(NS(=O)(=O)C1=CC=C(C(C)(C)C(=O)OC)C=C1)C(=O)[O-]	REAL300017427601	0	49	-1.0	-49.94	380.76	6.07	-43.87
CCCC(C)(NS(=O)(=O)N1CCC(CC)CC1)C(=O)[O-]	REAL300017427602	0	45	-1.0	-43.73	331.26	4.71	-39.02
CCCC(C)(NS(=O)(=O)CCC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017427603	0	40	-1.0	-38.46	324.05	5.42	-33.04
CCCC(C)(NS(=O)(=O)CCC1=CC=CC=C1F)C(=O)[O-]	REAL300017427604	0	40	-1.0	-43.77	324.25	5.45	-38.32
CCCC(C)(NS(=O)(=O)CCC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017427605	0	40	-1.0	-42.04	331.37	5.80	-36.24
CCCC(C)(NS(=O)(=O)C1=CC(Br)=C(F)C=C1OC)C(=O)[O-]	REAL300017427606	0	38	-1.0	-39.62	331.33	4.48	-35.14
CCCC(C)(NS(=O)(=O)C1=CC2=C(C=C1OC)CCCNC2=O)C(=O)[O-]	REAL300017427607	0	49	-1.0	-50.53	385.33	2.72	-47.81
CCCC(C)(NS(=O)(=O)C1=CC2=C(CCN(C(C)=O)C2)S1)C(=O)[O-]	REAL300017427608	0	45	-1.0	-49.63	363.43	4.38	-45.25
CCCC(C)(NS(=O)(=O)C1=C(C)C2=CC(C#N)=CC=C2S1)C(=O)[O-]	REAL300017427609	0	41	-1.0	-45.99	347.44	6.38	-39.61
CCCC(C)(NS(=O)(=O)N1CCC(OC)CC1)C(=O)[O-]	REAL300017427610	0	43	-1.0	-55.16	319.13	2.50	-52.66
CCCC(C)(NS(=O)(=O)CC1=CC(F)=CC=C1Br)C(=O)[O-]	REAL300017427611	0	37	-1.0	-39.69	319.24	5.21	-34.48
CCCC(C)(NS(=O)(=O)C1=CC=CC(OC(C)CC)=C1)C(=O)[O-]	REAL300017427612	0	47	-1.0	-55.92	364.77	5.99	-49.93
CCCC(C)(NS(=O)(=O)CC(C)CC(F)(F)F)C(=O)[O-]	REAL300017427613	0	39	-1.0	-36.06	309.43	4.12	-31.94
CCCC(C)(NS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1)C(=O)[O-]	REAL300017427614	0	41	-1.0	-45.34	340.19	5.74	-39.60
CCCC(C)(NS(=O)(=O)C1=CC(C2=NC(C)=CO2)=CC=C1C)C(=O)[O-]	REAL300017427615	0	46	-1.0	-47.74	372.11	3.79	-43.95
CCCC(C)(NS(=O)(=O)C1=CC=C(F)C=C1OC)C(=O)[O-]	REAL300017427616	0	38	-1.0	-40.59	310.73	3.88	-36.71
CCCC(C)(NS(=O)(=O)C1=CC(C)=C(C(=O)OC)O1)C(=O)[O-]	REAL300017427617	0	40	-1.0	-42.36	331.68	3.40	-38.96
CCCC(C)([N-]S(=O)(=O)C1=CC(C)=C(C(=O)OC)O1)C(=O)[O-]	REAL300017427617	1	39	-2.0	-115.22	336.49	3.25	-111.97
CCCC(C)(NS(=O)(=O)C1=CN(CC2CC2)C(CC)=N1)C(=O)[O-]	REAL300017427618	0	47	-1.0	-50.17	368.07	6.05	-44.12
CCCC(C)(NS(=O)(=O)C1=CC=C2CN(C(C)=O)CC2=C1)C(=O)[O-]	REAL300017427619	0	45	-1.0	-53.49	354.22	4.14	-49.35
CCCC(C)(NS(=O)(=O)C1=CN=C(C2CC2)S1)C(=O)[O-]	REAL300017427620	0	37	-1.0	-44.54	312.07	3.39	-41.15
CCCC(C)(NS(=O)(=O)C1=CN=C2NC=C(Br)C=C12)C(=O)[O-]	REAL300017427621	0	37	-1.0	-53.28	323.20	3.51	-49.77
CCCOC1=CC=C(S(=O)(=O)NC(C)(CCC)C(=O)[O-])C=C1C(C)C	REAL300017427622	0	53	-1.0	-45.25	403.42	6.83	-38.42
CCCC(C)(NS(=O)(=O)C1=CC=C(C)C([N+](=O)[O-])=C1C)C(=O)[O-]	REAL300017427623	0	42	-1.0	-41.61	337.81	6.10	-35.51
CCCC(C)(NS(=O)(=O)C1=C(C2CC2)C=NN1C)C(=O)[O-]	REAL300017427624	0	41	-1.0	-43.34	317.38	3.34	-40.00
CCCC(C)(NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1)C(=O)[O-]	REAL300017427625	0	47	-1.0	-51.87	375.79	6.46	-45.41
CCCC(C)(NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1)C(=O)[O-]	REAL300017427626	0	48	-1.0	-47.46	388.32	7.05	-40.41
CCCC(C)(NS(=O)(=O)CC(OC)C1=CC=C(F)C=C1)C(=O)[O-]	REAL300017427627	0	44	-1.0	-40.39	354.94	5.19	-35.20
CCCC(C)(NS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2)C(=O)[O-]	REAL300017427628	0	46	-1.0	-48.96	354.78	5.12	-43.84
CCCC(C)(NS(=O)(=O)C1=CC=C(NC(=O)OC)C(Cl)=C1)C(=O)[O-]	REAL300017427629	0	42	-1.0	-45.84	352.49	2.53	-43.31
CCCC(C)(NS(=O)(=O)C1=CC=CC2=C(C(=O)OC)C=CC=C12)C(=O)[O-]	REAL300017427630	0	46	-1.0	-47.42	366.57	6.59	-40.83
CCCC(C)(NS(=O)(=O)C1=CC=C(NC(=O)OC)C(C)=C1)C(=O)[O-]	REAL300017427631	0	45	-1.0	-49.28	356.27	2.80	-46.48
CCCC(C)(NS(=O)(=O)CC1(C(F)F)CCCC1)C(=O)[O-]	REAL300017427632	0	43	-1.0	-37.80	322.67	5.12	-32.68
CCCC(C)(NS(=O)(=O)CC1(OCC)CCOCC1)C(=O)[O-]	REAL300017427633	0	48	-1.0	-39.48	349.80	2.82	-36.66
CCCC(C)(NS(=O)(=O)CC(OCC)C1CC1)C(=O)[O-]	REAL300017427634	0	44	-1.0	-40.37	336.99	4.27	-36.10
CCCC(C)(NS(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017427635	0	40	-1.0	-44.19	344.40	4.72	-39.47
CCCC(C)([N-]S(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017427635	1	39	-2.0	-125.23	344.73	4.61	-120.62
CCCC(C)(NS(=O)(=O)C1=CC2=C(C=C1Cl)N(C(C)=O)CC2)C(=O)[O-]	REAL300017427636	0	45	-1.0	-52.62	373.83	5.71	-46.91
CCCC(C)(NS(=O)(=O)C1=CC(C(F)(F)F)=NN1C)C(=O)[O-]	REAL300017427637	0	37	-1.0	-39.76	312.89	2.39	-37.37
CCCC(C)(NS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017427638	0	45	-1.0	-58.77	374.01	8.39	-50.38
CCCC(C)(NS(=O)(=O)C1=CC(F)=C(Br)C=C1C)C(=O)[O-]	REAL300017427639	0	37	-1.0	-39.53	321.80	5.50	-34.03
CCCC(C)(NS(=O)(=O)C1=CC=CC(C)=C1Br)C(=O)[O-]	REAL300017427640	0	37	-1.0	-41.19	312.44	5.21	-35.98
CCCC(C)(NS(=O)(=O)C1=CC=CC(F)=C1C(=O)OC)C(=O)[O-]	REAL300017427641	0	40	-1.0	-48.20	332.24	5.42	-42.78
CCCC(C)(NS(=O)(=O)C1=CN(C2CCOC2)N=C1)C(=O)[O-]	REAL300017427642	0	42	-1.0	-45.93	329.99	1.46	-44.47
CCCC(C)(NS(=O)(=O)C1=CC(Br)=CC(OC)=C1)C(=O)[O-]	REAL300017427643	0	38	-1.0	-44.57	321.67	3.59	-40.98
CCCC(C)(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(OC)=C1)C(=O)[O-]	REAL300017427644	0	40	-1.0	-44.22	326.37	4.44	-39.78
CCCC(C)(NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C)C(=O)[O-]	REAL300017427645	0	40	-1.0	-57.92	329.11	6.06	-51.86
CCCC(C)(NS(=O)(=O)C1=CN(CCOC)N=C1)C(=O)[O-]	REAL300017427646	0	41	-1.0	-46.87	331.67	1.28	-45.59
CCCC(C)(NS(=O)(=O)C1=C(C)N(CC2CC2)N=C1C)C(=O)[O-]	REAL300017427647	0	47	-1.0	-46.77	361.92	5.00	-41.77
CCCC(C)(NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1)C(=O)[O-]	REAL300017427648	0	41	-1.0	-50.54	334.68	4.21	-46.33
CCCC(C)(NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1)C(=O)[O-]	REAL300017427649	0	42	-1.0	-39.26	345.85	6.03	-33.23
CCCC(C)(NS(=O)(=O)C1=CC=C(F)C(Br)=C1)C(=O)[O-]	REAL300017427650	0	34	-1.0	-43.02	297.85	4.36	-38.66
CCCC(C)(NS(=O)(=O)CC1=CC=C(F)C=C1F)C(=O)[O-]	REAL300017427651	0	37	-1.0	-39.85	307.86	4.67	-35.18
CCCC(C)(NS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1)C(=O)[O-]	REAL300017427652	0	41	-1.0	-61.46	335.50	1.59	-59.87
CCCC(C)(NS(=O)(=O)C1=CC=C2C(=C1)OC(=O)N2CC)C(=O)[O-]	REAL300017427653	0	43	-1.0	-47.82	346.83	4.68	-43.14
CCCC(C)(NS(=O)(=O)C1=CC=CC(Br)=C1C)C(=O)[O-]	REAL300017427654	0	37	-1.0	-40.69	310.21	5.29	-35.40
CCCC(C)(NS(=O)(=O)C1=CC=CC=C1COC)C(=O)[O-]	REAL300017427655	0	41	-1.0	-42.27	320.32	3.85	-38.42
CCCC(C)(NS(=O)(=O)C1=CC=C(Br)C(OC)=C1)C(=O)[O-]	REAL300017427656	0	38	-1.0	-43.90	320.76	3.66	-40.24
CCCC(C)(NS(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017427657	0	37	-1.0	-50.30	348.73	1.19	-49.11
CCCC(C)(NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1)C(=O)[O-]	REAL300017427658	0	37	-1.0	-50.23	315.80	2.73	-47.50
CCCC(C)(NS(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1)C(=O)[O-]	REAL300017427659	0	45	-1.0	-45.81	346.04	4.90	-40.91
CCCC(C)(NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1)C(=O)[O-]	REAL300017427660	0	42	-1.0	-48.56	349.90	0.44	-48.12
CCCC(C)(NS(=O)(=O)C1=CC=C(NS(=O)(=O)CC)C(F)=C1)C(=O)[O-]	REAL300017427661	0	45	-1.0	-47.40	371.37	1.34	-46.06
CCCC(C)(NS(=O)(=O)C1=CC=C(OC)C(CNC(=O)CC)=C1)C(=O)[O-]	REAL300017427662	0	51	-1.0	-50.45	402.88	2.94	-47.51
CCCC(C)(NS(=O)(=O)CC1=CC=C(CC)C=C1)C(=O)[O-]	REAL300017427663	0	43	-1.0	-41.34	338.84	6.00	-35.34
CCCC(C)(NS(=O)(=O)C1=CC(OC)=CC=C1Br)C(=O)[O-]	REAL300017427664	0	38	-1.0	-43.04	322.89	4.07	-38.97
CCCC(C)(NS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1)C(=O)[O-]	REAL300017427665	0	49	-1.0	-47.13	384.60	4.14	-42.99
CCCC(C)(NS(=O)(=O)C1=CC=CC(S(=O)(=O)CC)=C1)C(=O)[O-]	REAL300017427666	0	43	-1.0	-54.31	354.12	2.20	-52.11
CCCC(C)(NS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1)C(=O)[O-]	REAL300017427667	0	36	-1.0	-43.48	319.09	3.58	-39.90
CCCC(C)(NS(=O)(=O)C1=CC=C(Br)C(C(C)=O)=C1)C(=O)[O-]	REAL300017427668	0	39	-1.0	-43.40	328.75	4.80	-38.60
CCCC(C)(NS(=O)(=O)C1=CC(C(C)=O)=CC=C1Cl)C(=O)[O-]	REAL300017427669	0	39	-1.0	-47.16	333.35	5.12	-42.04
CCCC(C)(NS(=O)(=O)C1=CC(Br)=CC(C#N)=C1)C(=O)[O-]	REAL300017427670	0	35	-1.0	-43.53	312.98	4.68	-38.85
CCCC(C)(NS(=O)(=O)C1=CC=C(OCC)C(Br)=C1)C(=O)[O-]	REAL300017427671	0	41	-1.0	-45.72	342.60	4.59	-41.13
CCCC(C)(NS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017427672	0	48	-1.0	-39.92	390.68	3.34	-36.58
CCCC(C)(NS(=O)(=O)CC1=C(F)C=CC=C1F)C(=O)[O-]	REAL300017427673	0	37	-1.0	-47.16	306.60	4.62	-42.54
CCCC(C)(NS(=O)(=O)C1=CC(C(=O)OCC)=CC(F)=C1OC)C(=O)[O-]	REAL300017427674	0	47	-1.0	-55.41	385.66	5.89	-49.52
CCCC(C)(NS(=O)(=O)N1CCOC(C)(C)C1)C(=O)[O-]	REAL300017427675	0	43	-1.0	-54.22	319.49	2.83	-51.39
CCCC(C)(NS(=O)(=O)C1=CC(C)=C(OC)C(C)=C1)C(=O)[O-]	REAL300017427676	0	44	-1.0	-45.43	344.46	4.63	-40.80
CCCC(C)(NS(=O)(=O)C1=CC=C(OCCC(C)C)C=C1)C(=O)[O-]	REAL300017427677	0	50	-1.0	-45.61	382.23	5.99	-39.62
CCCC(C)(NS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1)C(=O)[O-]	REAL300017427678	0	48	-1.0	-45.22	365.47	5.94	-39.28
CCCC(C)(NS(=O)(=O)C1=CC=C(OCC(C)C)C=C1)C(=O)[O-]	REAL300017427679	0	47	-1.0	-45.82	363.27	5.39	-40.43
CCCOC1=CC=C(S(=O)(=O)NC(C)(CCC)C(=O)[O-])C=C1	REAL300017427680	0	44	-1.0	-45.83	343.17	4.69	-41.14
CCCC(C)(NS(=O)(=O)C1=CC=C(OC)C(Cl)=C1)C(=O)[O-]	REAL300017427681	0	38	-1.0	-46.10	316.36	3.55	-42.55
CCCC(C)(NS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1)C(=O)[O-]	REAL300017427682	0	38	-1.0	-45.75	326.11	3.82	-41.93
CCCC(C)(NS(=O)(=O)C1=CC=C(OC)C(C)=C1)C(=O)[O-]	REAL300017427683	0	41	-1.0	-46.46	320.41	3.75	-42.71
CCCC(C)(NS(=O)(=O)C1=CC=C(OC(C)C)C(C)=C1)C(=O)[O-]	REAL300017427684	0	47	-1.0	-46.05	360.21	5.25	-40.80
CCCC(C)(NS(=O)(=O)C1=CC=C(OC)C=C1C)C(=O)[O-]	REAL300017427685	0	41	-1.0	-43.00	323.57	4.00	-39.00
CCCC(C)(NS(=O)(=O)C1=CC=C(OCCOC)C=C1)C(=O)[O-]	REAL300017427686	0	45	-1.0	-48.52	355.29	3.16	-45.36
CCCC(C)(NS(=O)(=O)C1=CC=C(OCCOC)C(C)=C1)C(=O)[O-]	REAL300017427687	0	48	-1.0	-47.59	375.95	3.96	-43.63
CCCC(C)(NS(=O)(=O)CC1=CC=CC=C1F)C(=O)[O-]	REAL300017427688	0	37	-1.0	-44.46	301.44	4.60	-39.86
C=CCNC(=O)C1=CC=CC(S(=O)(=O)NC(C)(CCC)C(=O)[O-])=C1	REAL300017427689	0	45	-1.0	-59.42	363.38	3.90	-55.52
CCCC(C)(NS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1)C(=O)[O-]	REAL300017427690	0	49	-1.0	-48.75	377.86	3.26	-45.49
CCCC(C)(NS(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1)C(=O)[O-]	REAL300017427691	0	44	-1.0	-54.58	344.94	3.66	-50.92
CCCC(C)(NS(=O)(=O)C1=CC=C(C)C=C1Br)C(=O)[O-]	REAL300017427692	0	37	-1.0	-41.32	315.76	5.31	-36.01
CCCC(C)(NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl)C(=O)[O-]	REAL300017427693	0	40	-1.0	-42.23	351.75	1.99	-40.24
CCCC(C)(NS(=O)(=O)C1=CC(Cl)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017427694	0	40	-1.0	-44.87	342.36	6.16	-38.71
CCCC(C)(NS(=O)(=O)C1=CC=C(C#N)C(Cl)=C1)C(=O)[O-]	REAL300017427695	0	35	-1.0	-44.21	307.04	4.51	-39.70
CCCC(C)(NS(=O)(=O)C1=CC=C(Br)C=C1C)C(=O)[O-]	REAL300017427696	0	37	-1.0	-39.12	314.21	5.32	-33.80
CCCC(C)(NS(=O)(=O)C1=C([N+](=O)[O-])C=CC(C)=C1C)C(=O)[O-]	REAL300017427697	0	42	-1.0	-56.79	321.24	6.66	-50.13
CCCC(C)(NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1Cl)C(=O)[O-]	REAL300017427698	0	40	-1.0	-43.50	345.38	5.27	-38.23
CCCC(C)(NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1C)C(=O)[O-]	REAL300017427699	0	43	-1.0	-43.65	354.91	2.23	-41.42
CCCC(C)(NS(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F)C(=O)[O-]	REAL300017427700	0	38	-1.0	-34.85	319.73	5.59	-29.26
CCCC(C)(NS(=O)(=O)C1=CC=C(Cl)C(C#N)=C1)C(=O)[O-]	REAL300017427701	0	35	-1.0	-44.57	308.18	4.59	-39.98
CCCC(C)(NS(=O)(=O)C1=CC=C(C(=O)N(CC)CC)C=C1)C(=O)[O-]	REAL300017427702	0	50	-1.0	-48.44	382.50	5.44	-43.00
CCCC(C)(NS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1)C(=O)[O-]	REAL300017427703	0	46	-1.0	-56.14	381.76	2.08	-54.06
CCCC(C)(NS(=O)(=O)C1=CC=C(S(=O)(=O)NC)C=C1)C(=O)[O-]	REAL300017427704	0	42	-1.0	-49.13	347.51	-0.12	-49.25
CCCC(C)(NS(=O)(=O)C1=CC=C(CCNC(C)=O)S1)C(=O)[O-]	REAL300017427705	0	44	-1.0	-53.99	368.26	2.79	-51.20
CCCC(C)(NS(=O)(=O)C1=CC=C(C(=O)OC)O1)C(=O)[O-]	REAL300017427706	0	37	-1.0	-42.44	313.82	2.83	-39.61
CCCC(C)([N-]S(=O)(=O)C1=CC=C(C(=O)OC)O1)C(=O)[O-]	REAL300017427706	1	36	-2.0	-113.99	318.59	2.67	-111.32
CCCC(C)(NS(=O)(=O)C1=C(C)N=C(C)S1)C(=O)[O-]	REAL300017427707	0	36	-1.0	-43.02	298.26	2.27	-40.75
CCCC(C)([N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017427708	0	35	-2.0	-137.43	304.66	5.59	-131.84
CCCC(C)(NS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017427708	1	36	-1.0	-57.84	295.23	5.38	-52.46
CCCC(C)(NS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1)C(=O)[O-]	REAL300017427709	0	37	-1.0	-36.39	329.33	5.57	-30.82
CCCC(C)(NS(=O)(=O)C1=C(C)NC(C(=O)OCC)=C1C)C(=O)[O-]	REAL300017427710	0	47	-1.0	-51.65	371.58	4.70	-46.95
CCCC(C)(NS(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017427711	0	34	-1.0	-48.19	293.02	4.69	-43.50
CCCC(C)([N-]S(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017427711	1	33	-2.0	-124.36	298.60	4.82	-119.54
CCCC(C)(NS(=O)(=O)C1=CC=C(C2=CSC(C)=N2)S1)C(=O)[O-]	REAL300017427712	0	40	-1.0	-46.11	351.59	4.41	-41.70
CCCC(C)(NS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1)C(=O)[O-]	REAL300017427713	0	54	-1.0	-45.26	405.49	7.34	-37.92
CCCC(C)(NS(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1)C(=O)[O-]	REAL300017427714	0	44	-1.0	-52.76	368.10	3.28	-49.48
CCCC(C)(NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1C)C(=O)[O-]	REAL300017427715	0	43	-1.0	-46.79	348.83	5.34	-41.45
CCCC(C)(NS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017427716	0	36	-1.0	-52.71	308.59	6.23	-46.48
CCCC(C)(NS(=O)(=O)C1=CC(OC)=C(OC)C=C1F)C(=O)[O-]	REAL300017427717	0	42	-1.0	-45.17	343.79	3.24	-41.93
CCCC(C)(NS(=O)(=O)C1=CC(OC)=C(OC)C=C1C)C(=O)[O-]	REAL300017427718	0	45	-1.0	-46.10	353.57	4.03	-42.07
CCCC(C)([N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017427719	0	35	-2.0	-122.65	326.57	6.58	-116.07
CCCC(C)(NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017427719	1	36	-1.0	-48.47	319.08	6.44	-42.03
CCCC(C)(NS(=O)(=O)C1=CC(C)=CC2=CC=CN=C21)C(=O)[O-]	REAL300017427720	0	42	-1.0	-50.84	340.74	5.21	-45.63
CCCC(C)(NS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21)C(=O)[O-]	REAL300017427721	0	37	-1.0	-60.80	315.90	4.96	-55.84
CCCC(C)(NS(=O)(=O)C1=CN(C)C(C(N)=O)=C1)C(=O)[O-]	REAL300017427722	0	39	-1.0	-48.66	314.64	-0.04	-48.70
CCCC(C)(NS(=O)(=O)C1=CC=C(Cl)C=C1C)C(=O)[O-]	REAL300017427723	0	37	-1.0	-39.08	309.63	5.21	-33.87
CCCC(C)(NS(=O)(=O)N1CCCC1C(=O)OCC)C(=O)[O-]	REAL300017427724	0	45	-1.0	-39.93	340.61	4.81	-35.12
CCCC(C)(NS(=O)(=O)C1=CN(C)C(C(=O)NC)=C1)C(=O)[O-]	REAL300017427725	0	42	-1.0	-48.59	336.55	1.45	-47.14
CCCC(C)(NS(=O)(=O)C1=C(C)C=C(OC)C=C1C)C(=O)[O-]	REAL300017427726	0	44	-1.0	-53.47	331.85	5.02	-48.45
CCCC(C)(NS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2)C(=O)[O-]	REAL300017427727	0	42	-1.0	-42.45	351.71	3.70	-38.75
CCCC(C)(NS(=O)(=O)CC1=CC=C(C(=O)OC)C=C1)C(=O)[O-]	REAL300017427728	0	43	-1.0	-39.95	350.77	5.22	-34.73
CCCC(C)(NS(=O)(=O)N1CCC(C(=O)OC)CC1)C(=O)[O-]	REAL300017427729	0	45	-1.0	-56.58	341.36	4.11	-52.47
CCCC(C)(NS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1)C(=O)[O-]	REAL300017427730	0	45	-1.0	-55.72	348.09	4.38	-51.34
CCCC(C)(NS(=O)(=O)CC1=CC=CC(C(=O)OC)=C1)C(=O)[O-]	REAL300017427731	0	43	-1.0	-46.00	352.00	5.29	-40.71
CCCC(C)(NS(=O)(=O)C1=CC=C(C(=O)OCC)O1)C(=O)[O-]	REAL300017427732	0	40	-1.0	-42.28	335.67	3.76	-38.52
CCCC(C)([N-]S(=O)(=O)C1=CC=C(C(=O)OCC)O1)C(=O)[O-]	REAL300017427732	1	39	-2.0	-114.21	340.45	3.59	-110.62
CCCC(C)(NS(=O)(=O)C1=CC=C(OCCC(=O)OC)C=C1)C(=O)[O-]	REAL300017427733	0	47	-1.0	-49.14	377.14	4.74	-44.40
CCCC(C)(NS(=O)(=O)C1=CC(C)=C(OC)C=C1C)C(=O)[O-]	REAL300017427734	0	44	-1.0	-43.93	342.68	4.76	-39.17
CCCC(C)(NS(=O)(=O)C1=CC=C2COC(=O)C2=C1)C(=O)[O-]	REAL300017427735	0	38	-1.0	-57.07	311.01	4.61	-52.46
CCCC(C)(NS(=O)(=O)CCCC(=O)OCC)C(=O)[O-]	REAL300017427736	0	42	-1.0	-39.48	336.10	4.14	-35.34
CCCC(C)(NS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017427737	0	37	-1.0	-48.67	307.57	5.91	-42.76
CCCC(C)([N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017427737	1	36	-2.0	-123.83	318.03	5.98	-117.85
CCCC(C)(NS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017427738	0	36	-1.0	-52.39	313.17	6.33	-46.06
CCCC(C)([N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017427738	1	35	-2.0	-124.37	319.35	6.00	-118.37
CCCC(C)(NS(=O)(=O)C1=C(C)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017427739	0	39	-1.0	-43.81	307.81	6.03	-37.78
CCCC(C)(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br)C(=O)[O-]	REAL300017427740	0	36	-1.0	-35.87	324.66	5.40	-30.47
CCCC(C)(NS(=O)(=O)C1=C(Br)C=CS1)C(=O)[O-]	REAL300017427741	0	31	-1.0	-42.09	282.54	3.25	-38.84
CCCC(C)([N-]S(=O)(=O)C1=C(Br)C=CS1)C(=O)[O-]	REAL300017427741	1	30	-2.0	-117.56	291.27	3.45	-114.11
CCCC(C)(NS(=O)(=O)C1=CC=CC2=C1COC2=O)C(=O)[O-]	REAL300017427742	0	38	-1.0	-52.90	313.77	4.68	-48.22
CCCC(C)(NS(=O)(=O)C1=C(C)C=CC2=NC=CC=C21)C(=O)[O-]	REAL300017427743	0	42	-1.0	-47.22	321.60	4.96	-42.26
CCCC(C)(NS(=O)(=O)CC1=CC=C(Cl)N=C1)C(=O)[O-]	REAL300017427744	0	36	-1.0	-37.27	307.85	3.21	-34.06
CCCC(C)(NS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2)C(=O)[O-]	REAL300017427745	0	42	-1.0	-45.62	345.44	3.28	-42.34
CCCC(C)(NS(=O)(=O)C1=CC(Br)=CN=C1Cl)C(=O)[O-]	REAL300017427746	0	33	-1.0	-38.85	308.43	3.19	-35.66
CCCC(C)([N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl)C(=O)[O-]	REAL300017427746	1	32	-2.0	-111.78	308.69	3.19	-108.59
CCCC(C)(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F)C(=O)[O-]	REAL300017427747	0	36	-1.0	-38.45	313.28	4.69	-33.76
CCCC(C)(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017427748	0	36	-1.0	-41.65	315.30	4.85	-36.80
CCCC(C)(NS(=O)(=O)C1=NNC(C)=C1C(=O)OCC)C(=O)[O-]	REAL300017427749	0	43	-1.0	-45.85	342.04	2.36	-43.49
CCCC(C)(NS(=O)(=O)C1=CN(CC)N=C1[N+](=O)[O-])C(=O)[O-]	REAL300017427750	0	39	-1.0	-53.12	324.88	5.01	-48.11
CCCC(C)([N-]S(=O)(=O)C1=CN(CC)N=C1[N+](=O)[O-])C(=O)[O-]	REAL300017427750	1	38	-2.0	-128.47	329.38	4.72	-123.75
CCCC(C)(NS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017427751	0	36	-1.0	-46.00	307.02	5.59	-40.41
CCCC(C)([N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017427751	1	35	-2.0	-127.50	312.40	5.30	-122.20
CCCC(C)(NS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017427752	0	36	-1.0	-42.24	305.50	4.41	-37.83
CCCC(C)(NS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1)C(=O)[O-]	REAL300017427753	0	41	-1.0	-47.42	341.82	4.41	-43.01
CCCC(C)(NS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017427754	0	36	-1.0	-55.22	314.56	6.42	-48.80
CCCC(C)([N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017427754	1	35	-2.0	-126.80	319.24	6.01	-120.79
CCCC(C)(NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017427755	0	48	-1.0	-46.88	382.15	7.00	-39.88
CCCC(C)(NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F)C(=O)[O-]	REAL300017427756	0	42	-1.0	-41.44	354.03	0.62	-40.82
CCCC(C)(NS(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F)C(=O)[O-]	REAL300017427756	1	41	-2.0	-113.06	355.37	0.83	-112.23
CCCC(C)(NS(=O)(=O)C1=CC=CC(C(=O)CC)=C1)C(=O)[O-]	REAL300017427757	0	42	-1.0	-59.73	335.71	5.50	-54.23
CCCC(C)(NS(=O)(=O)N1CCN(C(=O)OCC)CC1)C(=O)[O-]	REAL300017427758	0	47	-1.0	-55.19	357.12	3.14	-52.05
CCCC(C)(NS(=O)(=O)C1=C(OC)C=CC2=NC(Cl)=CC=C21)C(=O)[O-]	REAL300017427759	0	43	-1.0	-56.67	353.24	5.10	-51.57
CCCC(C)(NS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017427760	0	44	-1.0	-48.46	357.81	5.23	-43.23
CCCC(C)(NS(=O)(=O)C1=CN=C2NC=CC=C12)C(=O)[O-]	REAL300017427761	0	37	-1.0	-57.99	301.93	2.89	-55.10
CCCC(C)(NS(=O)(=O)N(CCC(C)C)CCC(C)C)C(=O)[O-]	REAL300017427762	0	56	-1.0	-55.82	408.44	7.45	-48.37
CCCC(C)(NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017427763	0	42	-1.0	-52.91	348.19	0.38	-52.53
CCCC(C)(NS(=O)(=O)CC1=CC=CC(F)=C1)C(=O)[O-]	REAL300017427764	0	37	-1.0	-40.71	303.60	4.70	-36.01
CCCC(C)(NS(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017427765	0	40	-1.0	-50.24	335.94	1.25	-48.99
CCCC(C)(NS(=O)(=O)C1=CC=C(OCC)C2=CC=CC=C21)C(=O)[O-]	REAL300017427766	0	47	-1.0	-47.26	369.75	6.54	-40.72
CCCC(C)(NS(=O)(=O)C1=CC(C)=CC=C1OCC)C(=O)[O-]	REAL300017427767	0	44	-1.0	-46.37	349.53	5.28	-41.09
CCCC(C)(NS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1)C(=O)[O-]	REAL300017427768	0	39	-1.0	-58.18	319.10	3.85	-54.33
CCCC(C)(NS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017427769	0	41	-1.0	-47.49	332.46	4.79	-42.70
CCCC(C)(NS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017427770	0	36	-1.0	-43.84	315.25	4.82	-39.02
CCCC(C)(NS(=O)(=O)C1=CC=CC(F)=C1C#N)C(=O)[O-]	REAL300017427771	0	35	-1.0	-45.43	302.04	4.28	-41.15
CCCC(C)(NS(=O)(=O)C1=CC=C(OCCOCC)C=C1)C(=O)[O-]	REAL300017427772	0	48	-1.0	-48.53	377.16	4.13	-44.40
CCCCCOC1=CC=C(S(=O)(=O)NC(C)(CCC)C(=O)[O-])C=C1	REAL300017427773	0	50	-1.0	-45.75	386.17	6.25	-39.50
CCCC(C)(NS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017427774	0	36	-1.0	-56.44	301.58	5.81	-50.63
CCCC(C)([N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017427774	1	35	-2.0	-133.91	312.68	6.11	-127.80
CCCC(C)(NS(=O)(=O)C1=CC=C(F)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017427775	0	40	-1.0	-46.02	330.16	4.38	-41.64
CCCC(C)(NS(=O)(=O)C1=CC(C(=O)OC)=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017427776	0	40	-1.0	-38.96	359.25	5.56	-33.40
CCCC(C)(NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1OC)C(=O)[O-]	REAL300017427777	0	44	-1.0	-50.33	360.93	4.36	-45.97
CCCC(C)(NS(=O)(=O)C1=CC=C(CC(=O)OC)S1)C(=O)[O-]	REAL300017427778	0	40	-1.0	-50.65	341.53	4.46	-46.19
CCCC(C)(NS(=O)(=O)C1=CC(C(=O)OC)=CS1)C(=O)[O-]	REAL300017427779	0	37	-1.0	-47.37	320.08	3.52	-43.85
CCCC(C)(NS(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1C)C(=O)[O-]	REAL300017427780	0	46	-1.0	-46.53	360.98	5.70	-40.83
CCCC(C)(NS(=O)(=O)C1=CC=C(Cl)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017427781	0	40	-1.0	-44.99	338.15	4.74	-40.25
CCCC(C)(NS(=O)(=O)C1=CC=C(C)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017427782	0	43	-1.0	-46.02	341.79	4.87	-41.15
CCCC(C)(NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1F)C(=O)[O-]	REAL300017427783	0	40	-1.0	-45.23	340.42	4.72	-40.51
CCCC(C)(NS(=O)(=O)C1=CC=CC2=C1CCCC2)C(=O)[O-]	REAL300017427784	0	44	-1.0	-57.37	329.36	6.98	-50.39
CCCC(C)(NS(=O)(=O)CC1=CC=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017427785	0	40	-1.0	-44.26	320.92	5.65	-38.61
CCCC(C)(NS(=O)(=O)C1=CN=CC(Br)=C1)C(=O)[O-]	REAL300017427786	0	33	-1.0	-41.54	288.27	2.51	-39.03
CCCC(C)(NS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1)C(=O)[O-]	REAL300017427787	0	38	-1.0	-43.25	327.33	5.19	-38.06
CCCC(C)(NS(=O)(=O)C1=CC=C2COCC2=C1)C(=O)[O-]	REAL300017427788	0	39	-1.0	-46.01	306.78	2.97	-43.04
CCCC(C)(NS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1)C(=O)[O-]	REAL300017427789	0	39	-1.0	-44.09	321.64	-0.83	-44.92
CCCC(C)(NS(=O)(=O)C1=CC=C2N=C(C(C)(C)C)SC2=C1)C(=O)[O-]	REAL300017427790	0	48	-1.0	-45.50	383.83	5.62	-39.88
CCCC(C)(NS(=O)(=O)CC1(CC(=O)OC)CC1)C(=O)[O-]	REAL300017427791	0	43	-1.0	-46.02	337.14	4.37	-41.65
CCCC(C)(NS(=O)(=O)C1=CC=C(Cl)N=C1C(=O)OC)C(=O)[O-]	REAL300017427792	0	39	-1.0	-52.76	331.20	4.31	-48.45
CCCC(C)(NS(=O)(=O)C1=CC(C)=C(F)C=C1F)C(=O)[O-]	REAL300017427793	0	37	-1.0	-40.49	311.80	4.73	-35.76
CCCC(C)(NS(=O)(=O)C1=CC(Br)=C(C)C=C1OC)C(=O)[O-]	REAL300017427794	0	41	-1.0	-44.48	347.42	5.01	-39.47
CCCC(C)(NS(=O)(=O)C1=CC=C2C(=C1)C=NN2C(C)C)C(=O)[O-]	REAL300017427795	0	46	-1.0	-47.66	361.51	5.21	-42.45
CCCCCCN1C=C(S(=O)(=O)NC(C)(CCC)C(=O)[O-])C(=O)NC1=O	REAL300017427796	0	52	-1.0	-44.32	414.46	4.47	-39.85
CCCCCCN1C=C(S(=O)(=O)[N-]C(C)(CCC)C(=O)[O-])C(=O)NC1=O	REAL300017427796	1	51	-2.0	-125.88	415.29	4.61	-121.27
CCCC(C)(NS(=O)(=O)C1=CC=C(N2C=C(C)C=N2)C(F)=C1)C(=O)[O-]	REAL300017427797	0	44	-1.0	-45.18	354.43	5.56	-39.62
CCCC(C)(NS(=O)(=O)C1=C(OC)C=C(C(=O)OC)S1)C(=O)[O-]	REAL300017427798	0	41	-1.0	-44.38	348.23	2.77	-41.61
CCCC(C)(NS(=O)(=O)CCNS(=O)(=O)CC)C(=O)[O-]	REAL300017427799	0	41	-1.0	-45.26	337.31	-1.33	-46.59
CCCC(C)(NS(=O)(=O)C1=CC(F)=C(C)C=C1F)C(=O)[O-]	REAL300017427800	0	37	-1.0	-41.78	311.79	4.74	-37.04
CCCC(C)(NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1Cl)C(=O)[O-]	REAL300017427801	0	39	-1.0	-41.24	337.32	5.75	-35.49
CCCC(C)(NS(=O)(=O)C1=CC=C(Br)O1)C(=O)[O-]	REAL300017427802	0	31	-1.0	-41.01	278.65	2.75	-38.26
CCCC(C)([N-]S(=O)(=O)C1=CC=C(Br)O1)C(=O)[O-]	REAL300017427802	1	30	-2.0	-113.97	283.43	2.60	-111.37
CCCC(C)(NS(=O)(=O)C1=C(C)C2=CC(F)=CC=C2O1)C(=O)[O-]	REAL300017427803	0	40	-1.0	-43.36	329.42	5.30	-38.06
CCCC(C)(NS(=O)(=O)C1=C(Cl)SC(Br)=C1)C(=O)[O-]	REAL300017427804	0	31	-1.0	-37.09	305.91	4.31	-32.78
CCCC(C)([N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1)C(=O)[O-]	REAL300017427804	1	30	-2.0	-111.38	306.54	4.12	-107.26
CCCC(C)(NS(=O)(=O)C1=CC2=CC(F)=CC=C2S1)C(=O)[O-]	REAL300017427805	0	37	-1.0	-44.51	317.37	5.35	-39.16
CCCC(C)(NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1)C(=O)[O-]	REAL300017427806	0	37	-1.0	-44.21	327.69	5.79	-38.42
CCCC(C)(NS(=O)(=O)C1=C(C)SC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017427807	0	40	-1.0	-40.66	337.82	6.53	-34.13
CCCC(C)(NS(=O)(=O)C1=CSC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017427808	0	37	-1.0	-41.23	332.41	5.80	-35.43
CCCC(C)(NS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21)C(=O)[O-]	REAL300017427809	0	40	-1.0	-49.73	324.60	6.71	-43.02
CCCC(C)(NS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017427810	0	40	-1.0	-44.87	336.25	6.78	-38.09
CCCC(C)(NS(=O)(=O)C1=CN(C)C(C(=O)NCC(F)(F)F)=C1)C(=O)[O-]	REAL300017427811	0	45	-1.0	-48.03	377.36	2.75	-45.28
CCCC(C)(NS(=O)(=O)C1=CN(C)C(C(=O)OCC)=C1)C(=O)[O-]	REAL300017427812	0	44	-1.0	-49.89	355.16	4.82	-45.07
CCCC(C)(NS(=O)(=O)C1=CC=C2OC(C(=O)OCC)CC2=C1)C(=O)[O-]	REAL300017427813	0	48	-1.0	-49.48	384.33	5.90	-43.58
CCCC(C)(NS(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1)C(=O)[O-]	REAL300017427814	0	40	-1.0	-48.66	336.08	1.23	-47.43
CCCC(C)(NS(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O)C(=O)[O-]	REAL300017427815	0	43	-1.0	-61.80	363.54	3.91	-57.89
CCCC(C)(NS(=O)(=O)C1=CC=C(OCC2=NC=NN2C)C=C1)C(=O)[O-]	REAL300017427816	0	47	-1.0	-51.83	378.31	5.29	-46.54
CCCC(C)(NS(=O)(=O)C1=C(C)C2=C(F)C=CC=C2S1)C(=O)[O-]	REAL300017427817	0	40	-1.0	-45.10	329.78	5.75	-39.35
CCCC(C)(NS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1)C(=O)[O-]	REAL300017427818	0	45	-1.0	-43.87	373.44	0.99	-42.88
CCCC(C)([N-]S(=O)(=O)C1=C(F)C=C(C#N)C=C1F)C(=O)[O-]	REAL300017427819	0	34	-2.0	-117.54	308.36	4.55	-112.99
CCCC(C)(NS(=O)(=O)C1=C(F)C=C(C#N)C=C1F)C(=O)[O-]	REAL300017427819	1	35	-1.0	-44.20	303.05	4.42	-39.78
CCCC(C)(NS(=O)(=O)C1=CC=C(C)C(N(C)C)=C1)C(=O)[O-]	REAL300017427820	0	45	-1.0	-46.26	345.81	4.39	-41.87
CCCC(C)(NS(=O)(=O)C1=CN=C(Cl)N1C)C(=O)[O-]	REAL300017427821	0	34	-1.0	-46.17	287.01	3.48	-42.69
CCCC(C)(NS(=O)(=O)C1=CC([N+](=O)[O-])=C(Cl)C=C1C)C(=O)[O-]	REAL300017427822	0	39	-1.0	-41.77	333.81	5.77	-36.00
CCCC(C)(NS(=O)(=O)C1=CC=C(SC)C(Cl)=C1)C(=O)[O-]	REAL300017427823	0	38	-1.0	-45.57	326.05	5.18	-40.39
CCCC(C)(NS(=O)(=O)C1=CN(C)C(Cl)=N1)C(=O)[O-]	REAL300017427824	0	34	-1.0	-47.01	294.19	3.11	-43.90
CCCC(C)(NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N)C(=O)[O-]	REAL300017427825	0	37	-1.0	-49.44	320.80	4.65	-44.79
CCCC(C)(NS(=O)(=O)CCC(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017427826	0	46	-1.0	-46.84	374.51	6.40	-40.44
CCCC(C)(NS(=O)(=O)C1=CC(N(C)C)=CC=C1Br)C(=O)[O-]	REAL300017427827	0	42	-1.0	-44.12	344.90	5.16	-38.96
CCCC(C)(NS(=O)(=O)C1=CN2N=C(C)C(Cl)=C2N=C1)C(=O)[O-]	REAL300017427828	0	39	-1.0	-43.95	339.01	3.72	-40.23
CCCC(C)(NS(=O)(=O)C1=CC=C(Cl)C=C1C(=O)OC)C(=O)[O-]	REAL300017427829	0	40	-1.0	-55.96	335.04	6.25	-49.71
CCCC(C)(NS(=O)(=O)C1=C(CC)N(C)N=C1CC)C(=O)[O-]	REAL300017427830	0	46	-1.0	-52.27	349.51	4.54	-47.73
CCCC(C)(NS(=O)(=O)C1=CN=C2ON=C(CC)C2=C1)C(=O)[O-]	REAL300017427831	0	41	-1.0	-43.97	332.17	1.44	-42.53
CCCC(C)(NS(=O)(=O)C1=CC(C)=C(F)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017427832	0	39	-1.0	-44.57	323.83	4.99	-39.58
CCCC(C)(NS(=O)(=O)C1=CC=C(F)C=C1C(=O)OC)C(=O)[O-]	REAL300017427833	0	40	-1.0	-55.78	324.70	5.79	-49.99
CCCC(C)(NS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12)C(=O)[O-]	REAL300017427834	0	37	-1.0	-59.46	310.98	3.56	-55.90
CCCC(C)(NS(=O)(=O)CC1=CC=C(Cl)C=C1Br)C(=O)[O-]	REAL300017427835	0	37	-1.0	-38.29	326.83	5.54	-32.75
CCCC(C)(NS(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O)C(=O)[O-]	REAL300017427836	0	42	-1.0	-52.69	361.58	2.19	-50.50
CCCC(C)(NS(=O)(=O)C1=CN=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017427837	0	33	-1.0	-37.63	304.46	3.14	-34.49
CCCC(C)([N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017427837	1	32	-2.0	-108.20	304.50	3.07	-105.13
CCCC(C)(NS(=O)(=O)C1CCCCC1C(=O)OC)C(=O)[O-]	REAL300017427838	0	46	-1.0	-52.57	347.96	5.60	-46.97
CCCC(C)(NS(=O)(=O)C1=CC=C(C2(C(=O)OC)CC2)C=C1)C(=O)[O-]	REAL300017427839	0	47	-1.0	-48.41	369.93	6.35	-42.06
CCCC(C)(NS(=O)(=O)C1=CN2CCCCC2=N1)C(=O)[O-]	REAL300017427840	0	41	-1.0	-59.68	320.85	4.71	-54.97
CCCC(C)(NS(=O)(=O)CC1=CC=C(Cl)C=C1C#N)C(=O)[O-]	REAL300017427841	0	38	-1.0	-41.77	331.16	5.32	-36.45
CCCC(C)(NS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1)C(=O)[O-]	REAL300017427842	0	40	-1.0	-43.96	339.44	1.76	-42.20
CCCC(C)(NS(=O)(=O)C1=CC(F)=C(Br)C=C1OC)C(=O)[O-]	REAL300017427843	0	38	-1.0	-40.79	331.29	4.40	-36.39
CCCC(C)(NS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1)C(=O)[O-]	REAL300017427844	0	43	-1.0	-67.94	341.02	8.03	-59.91
CCCC(C)(NS(=O)(=O)C1=C(CC)OC(C(=O)OC)=C1)C(=O)[O-]	REAL300017427845	0	43	-1.0	-57.54	354.18	4.65	-52.89
CCCC(C)(NS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1)C(=O)[O-]	REAL300017427846	0	51	-1.0	-58.46	389.34	5.91	-52.55
CCCC(C)(NS(=O)(=O)C1=CC=C(OC)C(F)=C1C)C(=O)[O-]	REAL300017427847	0	41	-1.0	-42.03	327.46	4.05	-37.98
CCCC(C)(NS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1)C(=O)[O-]	REAL300017427848	0	54	-1.0	-48.18	391.76	5.50	-42.68
CCCC(C)(NS(=O)(=O)C1CN(C(=O)C2CCCC2)C1)C(=O)[O-]	REAL300017427849	0	48	-1.0	-39.61	365.17	4.10	-35.51
CCCC(C)(NS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1)C(=O)[O-]	REAL300017427850	0	45	-1.0	-41.46	370.42	4.59	-36.87
CCCC(C)(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C(=O)OC)C(=O)[O-]	REAL300017427851	0	42	-1.0	-40.16	350.31	6.04	-34.12
CCCC(C)(NS(=O)(=O)CC1(C#N)CCCCC1)C(=O)[O-]	REAL300017427852	0	44	-1.0	-39.61	328.53	4.81	-34.80
CCCC(C)(NS(=O)(=O)CC1(C)CCCCC1)C(=O)[O-]	REAL300017427853	0	46	-1.0	-39.93	323.26	5.44	-34.49
CCCC(C)(NS(=O)(=O)C1=CC2=CC=CC=C2OCC1)C(=O)[O-]	REAL300017427854	0	43	-1.0	-43.57	332.40	5.00	-38.57
CCCC(C)(NS(=O)(=O)C1=CN(CC(F)F)N=C1)C(=O)[O-]	REAL300017427855	0	37	-1.0	-47.63	310.99	2.52	-45.11
CCCC(C)(NS(=O)(=O)C1=CC=C(F)C(OC)=C1)C(=O)[O-]	REAL300017427856	0	38	-1.0	-44.34	306.56	3.07	-41.27
CCCC(C)(NS(=O)(=O)C1=CC(F)=CC=C1OCCOC)C(=O)[O-]	REAL300017427857	0	45	-1.0	-63.04	364.66	4.39	-58.65
CCCC(C)(NS(=O)(=O)C1=CC(Cl)=CC=C1OC(C)COC)C(=O)[O-]	REAL300017427858	0	48	-1.0	-61.18	391.92	5.50	-55.68
CCCC(C)(NS(=O)(=O)C1=CC=CC=C1C(C)C)C(=O)[O-]	REAL300017427859	0	43	-1.0	-58.24	328.33	6.34	-51.90
CCCC(C)(NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1)C(=O)[O-]	REAL300017427860	0	48	-1.0	-43.06	392.66	7.28	-35.78
CCCC(C)(NS(=O)(=O)C1=CC=C2OC(C(=O)OCC)=C(C)C2=C1)C(=O)[O-]	REAL300017427861	0	49	-1.0	-52.21	396.51	6.93	-45.28
CCCC(C)(NS(=O)(=O)C1=CC(C(=O)OCC)=CC=C1C)C(=O)[O-]	REAL300017427862	0	46	-1.0	-46.82	370.71	6.27	-40.55
CCCC(C)(NS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C(=O)[O-]	REAL300017427863	0	34	-1.0	-38.22	313.94	5.07	-33.15
CCCC(C)([N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C(=O)[O-]	REAL300017427863	1	33	-2.0	-112.85	314.24	4.99	-107.86
CCCC(C)(NS(=O)(=O)C1=CC(C)=C(Cl)S1)C(=O)[O-]	REAL300017427864	0	34	-1.0	-42.44	301.14	4.09	-38.35
CCCC(C)(NS(=O)(=O)C1=CC=C(OC)C=C1F)C(=O)[O-]	REAL300017427865	0	38	-1.0	-44.22	314.56	3.34	-40.88
CCCC(C)(NS(=O)(=O)C1=C(C)C=CC(C)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017427866	0	42	-1.0	-57.66	331.53	7.15	-50.51
CCCC(C)(NS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1)C(=O)[O-]	REAL300017427867	0	40	-1.0	-47.84	331.93	5.51	-42.33
CCCC(C)(NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C([N+](=O)[O-])=C1C)C(=O)[O-]	REAL300017427868	0	44	-1.0	-36.78	361.54	6.66	-30.12
CCCC(C)(NS(=O)(=O)C1=CC=C(NC(=O)OC)C=C1)C(=O)[O-]	REAL300017427869	0	42	-1.0	-49.61	339.19	2.00	-47.61
CCCC(C)(NS(=O)(=O)C1=CC=CC(N(C)C)=C1)C(=O)[O-]	REAL300017427870	0	42	-1.0	-56.25	324.17	4.63	-51.62
CCCC(C)(NS(=O)(=O)C1=CC2=CC=CC=C2OC1)C(=O)[O-]	REAL300017427871	0	40	-1.0	-45.29	319.07	4.23	-41.06
CCCC(C)(NS(=O)(=O)C1=CC=CC(C(F)F)=C1)C(=O)[O-]	REAL300017427873	0	37	-1.0	-47.69	303.11	4.58	-43.11
CCCC(C)(NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017427874	0	37	-1.0	-41.80	326.29	5.18	-36.62
CCCC(C)(NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C(=O)[O-]	REAL300017427875	0	37	-1.0	-37.90	322.20	4.96	-32.94
CCCC(C)(NS(=O)(=O)C1=CC(C)=CC(Br)=C1)C(=O)[O-]	REAL300017427876	0	37	-1.0	-44.37	313.54	4.95	-39.42
CCCC(C)(NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCC)C(=O)[O-]	REAL300017427877	0	45	-1.0	-58.66	332.20	1.94	-56.72
CCCC(C)(NS(=O)(=O)C1=CC=CC=C1SC)C(=O)[O-]	REAL300017427878	0	38	-1.0	-43.96	314.64	5.02	-38.94
CCCC(C)(NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C)C(=O)[O-]	REAL300017427879	0	45	-1.0	-68.16	354.66	4.18	-63.98
CCCC(C)(NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C(=O)[O-]	REAL300017427880	0	46	-1.0	-56.27	365.41	4.24	-52.03
CCCC(C)(NS(=O)(=O)C1=CC(F)=C(OC)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017427881	0	40	-1.0	-42.35	334.29	4.49	-37.86
CCCC(C)(NS(=O)(=O)C1=CC=C(NC(=O)OC)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017427882	0	44	-1.0	-44.57	361.69	2.99	-41.58
CCCC(C)(NS(=O)(=O)C1=CC=C(C(=O)OC)C=C1OC)C(=O)[O-]	REAL300017427883	0	44	-1.0	-43.28	359.05	4.49	-38.79
CCCC(C)(NS(=O)(=O)C1=CC(Br)=C(F)C=C1C)C(=O)[O-]	REAL300017427884	0	37	-1.0	-37.94	315.06	5.22	-32.72
CCCC(C)(NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017427885	0	42	-1.0	-63.03	334.05	6.23	-56.80
CCCC(C)(NS(=O)(=O)CC1=CC=CC2=CC=CN=C21)C(=O)[O-]	REAL300017427886	0	42	-1.0	-52.64	337.08	5.19	-47.45
CCCC(C)(NS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)[O-]	REAL300017427887	0	40	-1.0	-40.39	317.44	0.17	-40.22
CCCC(C)(NS(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C)C(=O)[O-]	REAL300017427888	0	44	-1.0	-48.91	351.07	4.58	-44.33
CCCC(C)(NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)C(=O)[O-]	REAL300017427889	0	39	-1.0	-60.24	320.93	4.41	-55.83
CCCC(C)(NS(=O)(=O)C1=C(F)C=C(OC)C=C1F)C(=O)[O-]	REAL300017427890	0	38	-1.0	-46.25	311.72	3.33	-42.92
CCCC(C)([N-]S(=O)(=O)C1=C(F)C=C(OC)C=C1F)C(=O)[O-]	REAL300017427890	1	37	-2.0	-124.79	317.05	3.46	-121.33
CCCC(C)(NS(=O)(=O)C1=CC=C(OCC)C=C1C)C(=O)[O-]	REAL300017427891	0	44	-1.0	-43.02	345.45	4.93	-38.09
CCCC(C)(NS(=O)(=O)C1=CC=CC(S(=O)(=O)NC)=C1)C(=O)[O-]	REAL300017427892	0	42	-1.0	-50.54	347.46	-0.14	-50.68
CCCC(C)(NS(=O)(=O)CCS(C)(=O)=O)C(=O)[O-]	REAL300017427893	0	36	-1.0	-54.35	300.95	-0.81	-55.16
CCCC(C)(NS(=O)(=O)C1=CC=CC(C)=C1C(=O)OC)C(=O)[O-]	REAL300017427894	0	43	-1.0	-49.01	345.62	5.95	-43.06
CCCC(C)(NS(=O)(=O)C1=CC=CC=C1OC(F)F)C(=O)[O-]	REAL300017427895	0	38	-1.0	-44.33	314.06	4.01	-40.32
CCCC(C)(NS(=O)(=O)C1=CC=C(SC)C=C1)C(=O)[O-]	REAL300017427896	0	38	-1.0	-45.61	311.15	4.75	-40.86
CCCOC(=O)C1=CC=C(S(=O)(=O)NC(C)(CCC)C(=O)[O-])C=C1	REAL300017427897	0	46	-1.0	-44.82	370.09	6.16	-38.66
CCCC(C)(NS(=O)(=O)C1=CC=C(NC(=O)CC)C=C1)C(=O)[O-]	REAL300017427898	0	44	-1.0	-52.27	348.69	3.49	-48.78
CCCC(C)(NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017427899	0	40	-1.0	-40.39	336.25	5.65	-34.74
CCCC(C)(NS(=O)(=O)N(CC)CC1=CC=CC=C1)C(=O)[O-]	REAL300017427900	0	45	-1.0	-38.46	337.65	6.13	-32.33
CCCC(C)(NS(=O)(=O)C1=CN(CC)C(C)=N1)C(=O)[O-]	REAL300017427901	0	40	-1.0	-48.03	318.55	3.62	-44.41
CCCC(C)(NS(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017427902	0	33	-1.0	-39.89	303.99	3.02	-36.87
CCCC(C)([N-]S(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017427902	1	32	-2.0	-112.29	304.21	3.02	-109.27
CCCC(C)(NS(=O)(=O)C1=CC=CC2=C1OCCO2)C(=O)[O-]	REAL300017427903	0	40	-1.0	-46.54	322.70	3.65	-42.89
CCCC(C)(NS(=O)(=O)C1=CC=CC2=NC=CC=C21)C(=O)[O-]	REAL300017427904	0	39	-1.0	-46.10	316.27	4.45	-41.65
CCCC(C)(NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1)C(=O)[O-]	REAL300017427905	0	46	-1.0	-46.36	367.25	5.71	-40.65
CCCC(C)(NS(=O)(=O)C1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017427906	0	34	-1.0	-46.00	291.95	4.15	-41.85
CCCC(C)([N-]S(=O)(=O)C1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017427906	1	33	-2.0	-125.85	290.85	3.99	-121.86
CCCC(C)(NS(=O)(=O)C1=CC(Br)=CC=C1F)C(=O)[O-]	REAL300017427907	0	34	-1.0	-41.42	306.94	4.71	-36.71
CCCC(C)(NS(=O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017427908	0	40	-1.0	-44.87	325.27	5.23	-39.64
CCCC(C)(NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300017427909	0	40	-1.0	-53.71	348.09	5.39	-48.32
CCCC(C)(NS(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C)C(=O)[O-]	REAL300017427910	0	42	-1.0	-51.40	338.99	3.97	-47.43
CCCC(C)(NS(=O)(=O)CC1=CC=C(Br)C=C1F)C(=O)[O-]	REAL300017427911	0	37	-1.0	-39.99	322.73	5.23	-34.76
CCCC(C)(NS(=O)(=O)C1=CN=C2ON=C(C)C2=C1)C(=O)[O-]	REAL300017427912	0	38	-1.0	-44.83	310.68	0.70	-44.13
CCCC(C)(NS(=O)(=O)C1=CC=C(CCCCl)C=C1)C(=O)[O-]	REAL300017427913	0	43	-1.0	-48.10	352.49	6.57	-41.53
CCCC(C)(NS(=O)(=O)C1=CC=CC(COC)=C1)C(=O)[O-]	REAL300017427914	0	41	-1.0	-47.87	325.98	3.44	-44.43
CCCC(C)(NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017427915	0	36	-1.0	-40.14	322.58	5.31	-34.83
CCCC(C)(NS(=O)(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C1)C(=O)[O-]	REAL300017427916	0	43	-1.0	-46.02	375.96	5.35	-40.67
CCCC(C)(NS(=O)(=O)C1=CC(F)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017427917	0	40	-1.0	-45.06	332.03	5.70	-39.36
CCCC(C)(NS(=O)(=O)CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017427918	0	37	-1.0	-42.67	309.67	5.02	-37.65
CCCC(C)(NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1)C(=O)[O-]	REAL300017427919	0	46	-1.0	-58.14	367.56	2.23	-55.91
CCCC(C)(NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL300017427920	0	41	-1.0	-37.32	341.95	4.35	-32.97
CCCC(C)(NS(=O)(=O)C1=CC(Br)=CC=C1Cl)C(=O)[O-]	REAL300017427921	0	34	-1.0	-39.24	311.91	5.24	-34.00
CCCC(C)(NS(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C)C(=O)[O-]	REAL300017427922	0	42	-1.0	-44.05	340.64	1.11	-42.94
CCCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C)C(=O)[O-]	REAL300017427923	0	39	-2.0	-111.68	327.68	5.30	-106.38
CCCC(C)(NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017427924	0	36	-2.0	-95.11	315.55	4.75	-90.36
CCCC(C)(NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017427925	0	43	-2.0	-87.68	356.89	2.93	-84.75
CCCC(C)(NS(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017427926	0	44	-2.0	-109.34	366.07	5.54	-103.80
CCCC(C)(NS(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017427927	0	43	-2.0	-124.70	356.66	5.01	-119.69
CCCC(C)(NS(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017427928	0	43	-2.0	-99.28	350.89	4.47	-94.81
CCCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017427929	0	42	-2.0	-124.73	334.16	6.17	-118.56
CCCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C)C(=O)[O-]	REAL300017427930	0	40	-2.0	-122.99	330.25	3.32	-119.67
CCCC(C)(NS(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017427931	0	44	-2.0	-99.10	357.62	4.04	-95.06
CCCC(C)(NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1)C(=O)[O-]	REAL300017427932	0	47	-2.0	-88.09	375.94	5.36	-82.73
CCCC(C)(NS(=O)(=O)C1=CC=C(OCC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017427933	0	43	-2.0	-106.78	348.42	5.24	-101.54
CCCC(C)(NS(=O)(=O)C1=CSC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017427934	0	33	-2.0	-96.85	291.23	3.38	-93.47
CCCC(C)(NS(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017427935	0	36	-2.0	-113.48	312.42	3.79	-109.69
CCCC(C)(NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017427936	0	42	-2.0	-104.09	341.45	4.00	-100.09
CCCC(C)(NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017427937	0	46	-2.0	-93.90	379.05	5.50	-88.40
CCCC(C)(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017427938	0	40	-2.0	-91.32	346.40	5.08	-86.24
CCCC(C)(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017427939	0	43	-2.0	-90.96	350.51	5.27	-85.69
CCCC(C)(NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017427940	0	49	-2.0	-93.04	392.90	6.17	-86.87
CCCC(C)(NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017427941	0	36	-2.0	-90.46	326.97	5.08	-85.38
CCCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C(=O)[O-]	REAL300017427942	0	36	-2.0	-107.77	334.57	5.48	-102.29
CCCC(C)(NS(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017427943	0	42	-2.0	-117.68	336.02	5.69	-111.99
CCCC(C)(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C)C(=O)[O-]	REAL300017427944	0	39	-2.0	-109.45	321.38	5.26	-104.19
CCCC(C)(NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017427945	0	36	-2.0	-93.58	320.62	4.84	-88.74
CCCC(C)(NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017427946	0	36	-2.0	-92.61	305.74	4.29	-88.32
CCCC(C)(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017427947	0	36	-2.0	-103.87	320.17	5.08	-98.79
CCCC(C)(NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017427948	0	36	-2.0	-91.43	303.88	4.32	-87.11
CCCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C)C(=O)[O-]	REAL300017427949	0	39	-2.0	-112.38	336.36	5.70	-106.68
CCCC(C)(NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017427950	0	36	-2.0	-92.49	320.00	4.76	-87.73
CCCC(C)(NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017427951	0	36	-2.0	-89.70	317.64	4.67	-85.03
CCCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F)C(=O)[O-]	REAL300017427952	0	39	-2.0	-110.81	333.81	5.23	-105.58
CCCC(C)(NS(=O)(=O)C1=CC=C(F)C(C(=O)OCC)=C1)C(=O)[O-]	REAL300017427953	0	43	-1.0	-45.79	352.02	5.31	-40.48
CCCC(C)(NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C(=O)[O-]	REAL300017427954	0	42	-1.0	-57.11	336.30	4.86	-52.25
CCCC(C)(NS(=O)(=O)C1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017427955	0	34	-1.0	-39.40	297.02	4.69	-34.71
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NC(C)(CCC)C(=O)[O-]	REAL300017427956	0	53	-1.0	-65.31	405.33	7.37	-57.94
CCCC(C)(NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017427957	0	37	-1.0	-43.75	321.78	5.43	-38.32
CCCC(C)(NS(=O)(=O)C1=CC=C(C#N)C=C1Cl)C(=O)[O-]	REAL300017427958	0	35	-1.0	-36.75	312.72	4.91	-31.84
CCCC(C)(NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1F)C(=O)[O-]	REAL300017427959	0	41	-1.0	-49.83	354.88	3.55	-46.28
CCCC(C)(NS(=O)(=O)C1=CC=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017427960	0	42	-1.0	-43.18	328.33	4.41	-38.77
CCCC(C)(NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1Cl)C(=O)[O-]	REAL300017427961	0	38	-1.0	-40.15	337.43	4.38	-35.77
CCCC(C)(NS(=O)(=O)C1=C(CC)C=CC=C1CC)C(=O)[O-]	REAL300017427962	0	46	-1.0	-52.12	325.84	7.25	-44.87
CCCC(C)(NS(=O)(=O)C1=CC(C)=CC(S(C)(=O)=O)=C1C)C(=O)[O-]	REAL300017427963	0	46	-1.0	-59.30	363.54	3.19	-56.11
CCCC(C)(NS(=O)(=O)C1=CSC(C(=O)OC)=C1)C(=O)[O-]	REAL300017427964	0	37	-1.0	-48.50	318.32	3.42	-45.08
CCCC(C)(NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017427965	0	43	-1.0	-60.17	356.95	6.74	-53.43
CCCC(C)(NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300017427966	0	45	-1.0	-45.85	377.95	7.12	-38.73
CCCC(C)(NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300017427967	0	40	-1.0	-45.84	338.23	4.54	-41.30
CCCC(C)(NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300017427968	0	40	-1.0	-53.41	358.40	5.85	-47.56
CCCC(C)(NS(=O)(=O)C1=CC=CC(C(=O)OC)=C1C)C(=O)[O-]	REAL300017427969	0	43	-1.0	-45.59	342.41	5.33	-40.26
CCCC(C)(NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017427970	0	36	-1.0	-42.01	320.39	4.97	-37.04
CCCC(C)(NS(=O)(=O)C1=CC(Br)=CC(F)=C1OC)C(=O)[O-]	REAL300017427971	0	38	-1.0	-49.60	330.39	4.93	-44.67
CCCC(C)(NS(=O)(=O)C1=C(C)N(C(C)C)N=C1C)C(=O)[O-]	REAL300017427972	0	46	-1.0	-52.46	351.47	4.64	-47.82
CCCC(C)(NS(=O)(=O)C1CCN(C(=O)OCC)CC1)C(=O)[O-]	REAL300017427973	0	48	-1.0	-52.24	363.78	3.69	-48.55
CCCC(C)(NS(=O)(=O)C1=CC=C(C2=COC(C)=N2)C=C1)C(=O)[O-]	REAL300017427974	0	43	-1.0	-56.52	349.15	3.29	-53.23
CCCC(C)(NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017427975	0	33	-1.0	-40.31	297.93	2.77	-37.54
CCCC(C)(NS(=O)(=O)C1=CC2=CC=CC=C2O1)C(=O)[O-]	REAL300017427976	0	37	-1.0	-45.18	303.98	4.42	-40.76
CCCC(C)([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C(=O)[O-]	REAL300017427976	1	36	-2.0	-124.36	308.80	4.27	-120.09
CCCC(C)(NS(=O)(=O)C1=CC=C2OCOC2=C1)C(=O)[O-]	REAL300017427977	0	37	-1.0	-46.00	296.95	2.38	-43.62
CCCC(C)(NS(=O)(=O)C1=CN=C2CCCN12)C(=O)[O-]	REAL300017427978	0	38	-1.0	-58.51	301.77	3.52	-54.99
CCCC(C)(NS(=O)(=O)C1=CC=C2OCCCC2=C1)C(=O)[O-]	REAL300017427979	0	42	-1.0	-46.78	324.57	4.30	-42.48
CCCC(C)(NS(=O)(=O)C1=CC(OC)=CC=C1Cl)C(=O)[O-]	REAL300017427980	0	38	-1.0	-43.53	320.10	3.91	-39.62
CCCC(C)(NS(=O)(=O)C1=C(C(=O)OC)SC2=CC=CC=C21)C(=O)[O-]	REAL300017427981	0	43	-1.0	-52.08	353.91	6.74	-45.34
CCCC(C)(NS(=O)(=O)C1=CC=C(CC(=O)OC)C=C1)C(=O)[O-]	REAL300017427982	0	43	-1.0	-51.39	347.91	5.17	-46.22
CCCC(C)(NS(=O)(=O)C1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017427983	0	41	-1.0	-58.06	321.19	6.29	-51.77
CCCC(C)(NS(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1)C(=O)[O-]	REAL300017427984	0	44	-1.0	-47.38	353.79	5.46	-41.92
CCCC(C)(NS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017427985	0	52	-1.0	-51.65	410.09	5.91	-45.74
CCCC(C)(NS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017427986	0	52	-1.0	-48.99	413.03	5.93	-43.06
CCCC(C)(NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017427987	0	49	-1.0	-42.50	395.35	5.11	-37.39
CCCC(C)(NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1)C(=O)[O-]	REAL300017427988	0	36	-1.0	-44.63	311.44	4.23	-40.40
CCCC(C)(NS(=O)(=O)C1=CC=C2CCN(C(C)=O)C2=C1)C(=O)[O-]	REAL300017427989	0	45	-1.0	-57.46	350.01	4.83	-52.63
CCCC(C)(NS(=O)(=O)C1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017427990	0	34	-1.0	-40.92	308.22	5.22	-35.70
CCCC(C)(NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1)C(=O)[O-]	REAL300017427991	0	34	-1.0	-42.85	306.98	4.77	-38.08
CCCC(C)(NS(=O)(=O)C1=C(C)C=C(C)C=C1OC)C(=O)[O-]	REAL300017427992	0	44	-1.0	-60.62	336.41	6.00	-54.62
CCCC(C)(NS(=O)(=O)C1=CC=C(C#N)C(C)=C1)C(=O)[O-]	REAL300017427993	0	38	-1.0	-44.72	310.80	4.59	-40.13
CCCC(C)(NS(=O)(=O)C1=CC=C(C(=O)OC)C(F)=C1)C(=O)[O-]	REAL300017427994	0	40	-1.0	-46.66	330.14	4.39	-42.27
CCCC(C)(NS(=O)(=O)C1=CC(Cl)=CC=C1OC)C(=O)[O-]	REAL300017427995	0	38	-1.0	-43.83	322.99	4.20	-39.63
CCCC(C)(NS(=O)(=O)C1=CC(OC)=CC=C1C)C(=O)[O-]	REAL300017427996	0	41	-1.0	-45.41	323.58	4.00	-41.41
CCCC(C)(NS(=O)(=O)C1=CC=C(C#N)C(Br)=C1)C(=O)[O-]	REAL300017427997	0	35	-1.0	-44.08	311.33	4.60	-39.48
CCCC(C)(NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1C)C(=O)[O-]	REAL300017427998	0	41	-1.0	-57.81	335.57	4.90	-52.91
CCCC(C)(NS(=O)(=O)C1=C(C)C(Cl)=C(C(=O)OC)S1)C(=O)[O-]	REAL300017427999	0	40	-1.0	-52.51	350.13	5.00	-47.51
CCCC(C)(NS(=O)(=O)C1=CC=C(NC(C)=O)C(F)=C1)C(=O)[O-]	REAL300017428000	0	41	-1.0	-48.45	332.33	2.66	-45.79
CC1=CC=C(CS(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1F	REAL300017430600	0	38	-1.0	-50.51	312.36	5.34	-45.17
CC(NS(=O)(=O)C1=CC=C(CC#N)C=C1)(C(=O)[O-])C1CC1	REAL300017430601	0	36	-1.0	-42.72	301.65	4.93	-37.79
COC(=O)C1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CC(F)=C1F	REAL300017430602	0	38	-1.0	-51.50	328.06	5.04	-46.46
CC(NS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2)(C(=O)[O-])C1CC1	REAL300017430603	0	44	-1.0	-48.12	344.94	5.24	-42.88
CC(NS(=O)(=O)N1CCC2(CCCCC2)CC1)(C(=O)[O-])C1CC1	REAL300017430604	0	50	-1.0	-56.02	349.14	6.28	-49.74
CC1=NC2=C(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)C=CC=C2C=C1	REAL300017430605	0	40	-1.0	-50.99	327.84	5.14	-45.85
CC(NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-])(C(=O)[O-])C1CC1	REAL300017430606	0	40	-1.0	-55.56	326.41	5.79	-49.77
CC(NS(=O)(=O)C1=CN(C2CCOCC2)N=C1)(C(=O)[O-])C1CC1	REAL300017430607	0	43	-1.0	-46.57	338.53	2.32	-44.25
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430608	0	46	-1.0	-62.40	386.35	5.33	-57.07
CCCN1C=NC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430609	0	38	-1.0	-62.87	308.17	6.05	-56.82
CC(NS(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)(C(=O)[O-])C1CC1	REAL300017430610	0	33	-1.0	-51.24	310.29	5.29	-45.95
CC([N-]S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)(C(=O)[O-])C1CC1	REAL300017430610	1	32	-2.0	-117.37	319.74	5.66	-111.71
CC(NS(=O)(=O)C1=C(C#N)SC=C1)(C(=O)[O-])C1CC1	REAL300017430611	0	30	-1.0	-39.94	277.61	3.39	-36.55
CC(NS(=O)(=O)CC1CCC(F)CC1)(C(=O)[O-])C1CC1	REAL300017430612	0	41	-1.0	-41.91	309.25	5.03	-36.88
CC1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CC=C1Cl	REAL300017430613	0	35	-1.0	-43.84	296.19	4.90	-38.94
CC(NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1)(C(=O)[O-])C1CC1	REAL300017430614	0	38	-1.0	-52.19	308.82	4.79	-47.40
CC1=CSC(C2=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)C=C2)=N1	REAL300017430615	0	41	-1.0	-43.99	345.63	5.21	-38.78
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1F	REAL300017430616	0	38	-1.0	-42.00	339.78	5.01	-36.99
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-]C(C)(C(=O)[O-])C2CC2)=C1F	REAL300017430616	1	37	-2.0	-133.37	348.99	5.87	-127.50
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430617	0	41	-1.0	-46.08	347.03	5.27	-40.81
CC1=C(Br)C=CC=C1CS(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430618	0	38	-1.0	-49.18	319.38	5.73	-43.45
CC(NS(=O)(=O)CC1=CC(F)=CC=C1Cl)(C(=O)[O-])C1CC1	REAL300017430619	0	35	-1.0	-48.61	305.76	5.15	-43.46
CC(NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1)(C(=O)[O-])C1CC1	REAL300017430620	0	32	-1.0	-51.00	299.14	5.36	-45.64
CC1=CC(C(N)=O)=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430621	0	39	-1.0	-61.48	317.02	1.68	-59.80
CCCCCCCCOC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1	REAL300017430622	0	57	-1.0	-41.64	439.73	8.68	-32.96
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1	REAL300017430623	0	47	-1.0	-49.82	369.26	6.10	-43.72
CCC1CCN(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)CC1	REAL300017430624	0	43	-1.0	-56.37	313.69	4.73	-51.64
CC(NS(=O)(=O)CCC1=CC=C(F)C=C1)(C(=O)[O-])C1CC1	REAL300017430625	0	38	-1.0	-49.42	313.54	5.48	-43.94
CC(NS(=O)(=O)CCC1=CC=CC=C1F)(C(=O)[O-])C1CC1	REAL300017430626	0	38	-1.0	-50.04	312.70	5.45	-44.59
CC(NS(=O)(=O)CCC1=CC=CC=C1Cl)(C(=O)[O-])C1CC1	REAL300017430627	0	38	-1.0	-49.20	319.80	5.79	-43.41
COC1=CC(F)=C(Br)C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430628	0	36	-1.0	-40.64	319.18	4.53	-36.11
COC1=CC2=C(C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1)C(=O)NCCC2	REAL300017430629	0	47	-1.0	-49.71	371.73	2.88	-46.83
CC(=O)N1CCC2=C(C=C(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)S2)C1	REAL300017430630	0	43	-1.0	-44.11	350.82	4.33	-39.78
CC1=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)SC2=CC=C(C#N)C=C12	REAL300017430631	0	39	-1.0	-47.10	336.91	6.47	-40.63
COC1CCN(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)CC1	REAL300017430632	0	41	-1.0	-56.29	307.07	2.49	-53.80
CC(NS(=O)(=O)CC1=CC(F)=CC=C1Br)(C(=O)[O-])C1CC1	REAL300017430633	0	35	-1.0	-48.32	307.41	5.21	-43.11
CCC(C)OC1=CC=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430634	0	45	-1.0	-57.00	353.00	5.99	-51.01
CC(CC(F)(F)F)CS(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430635	0	37	-1.0	-51.41	297.91	4.08	-47.33
CC(NS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1)(C(=O)[O-])C1CC1	REAL300017430636	0	39	-1.0	-45.61	330.69	5.52	-40.09
CC1=COC(C2=CC=C(C)C(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)=C2)=N1	REAL300017430637	0	44	-1.0	-47.53	358.96	3.88	-43.65
COC1=CC(F)=CC=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430638	0	36	-1.0	-41.99	298.59	3.66	-38.33
COC(=O)C1=C(C)C=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)O1	REAL300017430639	0	38	-1.0	-43.91	322.08	3.42	-40.49
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]C(C)(C(=O)[O-])C2CC2)O1	REAL300017430639	1	37	-2.0	-120.49	331.20	4.09	-116.40
CCC1=NC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CN1CC1CC1	REAL300017430640	0	45	-1.0	-52.51	360.98	6.16	-46.35
CC(=O)N1CC2=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)C=C2C1	REAL300017430641	0	43	-1.0	-66.18	346.27	4.81	-61.37
CC(NS(=O)(=O)C1=CN=C(C2CC2)S1)(C(=O)[O-])C1CC1	REAL300017430642	0	35	-1.0	-44.98	301.63	3.43	-41.55
CC(NS(=O)(=O)C1=CN=C2NC=C(Br)C=C12)(C(=O)[O-])C1CC1	REAL300017430643	0	35	-1.0	-53.91	311.52	3.52	-50.39
CCCOC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1C(C)C	REAL300017430644	0	51	-1.0	-45.49	390.78	6.81	-38.68
CC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C(C)=C1[N+](=O)[O-]	REAL300017430645	0	40	-1.0	-52.21	327.15	6.60	-45.61
CN1N=CC(C2CC2)=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430646	0	39	-1.0	-52.87	306.97	3.90	-48.97
CC(NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1)(C(=O)[O-])C1CC1	REAL300017430647	0	45	-1.0	-52.86	363.94	6.42	-46.44
CC(NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1)(C(=O)[O-])C1CC1	REAL300017430648	0	46	-1.0	-48.05	378.20	7.16	-40.89
COC(CS(=O)(=O)NC(C)(C(=O)[O-])C1CC1)C1=CC=C(F)C=C1	REAL300017430649	0	42	-1.0	-49.46	344.91	4.63	-44.83
CC(NS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2)(C(=O)[O-])C1CC1	REAL300017430650	0	44	-1.0	-48.88	344.72	5.24	-43.64
COC(=O)NC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1Cl	REAL300017430651	0	40	-1.0	-45.41	340.76	2.59	-42.82
COC(=O)C1=CC=CC2=C(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)C=CC=C12	REAL300017430652	0	44	-1.0	-47.56	355.04	6.74	-40.82
COC(=O)NC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1C	REAL300017430653	0	43	-1.0	-49.87	342.80	2.72	-47.15
CC(NS(=O)(=O)CC1(C(F)F)CCCC1)(C(=O)[O-])C1CC1	REAL300017430654	0	41	-1.0	-38.01	309.74	5.06	-32.95
CCOC1(CS(=O)(=O)NC(C)(C(=O)[O-])C2CC2)CCOCC1	REAL300017430655	0	46	-1.0	-50.98	336.82	2.64	-48.34
CCOC(CS(=O)(=O)NC(C)(C(=O)[O-])C1CC1)C1CC1	REAL300017430656	0	42	-1.0	-41.68	326.32	4.14	-37.54
COC(=O)C1=CC(F)=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1F	REAL300017430657	0	38	-1.0	-42.11	329.46	4.58	-37.53
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-]C(C)(C(=O)[O-])C2CC2)=C1F	REAL300017430657	1	37	-2.0	-132.51	338.67	5.43	-127.08
CC(=O)N1CCC2=CC(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)=C(Cl)C=C21	REAL300017430658	0	43	-1.0	-53.36	356.90	5.46	-47.90
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430659	0	35	-1.0	-40.35	303.68	2.35	-38.00
CC(NS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1)(C(=O)[O-])C1CC1	REAL300017430660	0	43	-1.0	-47.54	360.01	7.82	-39.72
CC1=CC(Br)=C(F)C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430661	0	35	-1.0	-55.15	305.37	5.71	-49.44
CC1=CC=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1Br	REAL300017430662	0	35	-1.0	-41.18	299.75	5.18	-36.00
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430663	0	38	-1.0	-56.34	322.88	5.41	-50.93
CC(NS(=O)(=O)C1=CN(C2CCOC2)N=C1)(C(=O)[O-])C1CC1	REAL300017430664	0	40	-1.0	-46.11	319.49	1.54	-44.57
COC1=CC(Br)=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430665	0	36	-1.0	-54.89	311.85	4.14	-50.75
COC1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CC=C1[N+](=O)[O-]	REAL300017430666	0	38	-1.0	-43.76	315.71	4.52	-39.24
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430667	0	38	-1.0	-59.89	318.28	6.03	-53.86
COCCN1C=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=N1	REAL300017430668	0	39	-1.0	-46.60	321.86	1.41	-45.19
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430669	0	45	-1.0	-58.00	352.89	5.41	-52.59
CC(NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1)(C(=O)[O-])C1CC1	REAL300017430670	0	39	-1.0	-45.62	323.75	4.30	-41.32
CCCCCCCCN1N=C(C)C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1C	REAL300017430671	0	59	-1.0	-57.60	451.21	8.60	-49.00
CC(NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1)(C(=O)[O-])C1CC1	REAL300017430672	0	40	-1.0	-52.70	335.35	6.09	-46.61
CC(NS(=O)(=O)C1=CC=C(F)C(Br)=C1)(C(=O)[O-])C1CC1	REAL300017430673	0	32	-1.0	-42.27	287.74	4.46	-37.81
CC(NS(=O)(=O)CC1=CC=C(F)C=C1F)(C(=O)[O-])C1CC1	REAL300017430674	0	35	-1.0	-41.54	296.61	4.73	-36.81
CC(NS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1)(C(=O)[O-])C1CC1	REAL300017430675	0	39	-1.0	-62.22	325.38	1.67	-60.55
CCN1C(=O)OC2=CC(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)=CC=C21	REAL300017430676	0	41	-1.0	-47.99	336.65	4.77	-43.22
CC1=C(Br)C=CC=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430677	0	35	-1.0	-53.98	296.64	5.57	-48.41
COCC1=CC=CC=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430678	0	39	-1.0	-42.00	307.94	3.81	-38.19
COC1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CC=C1Br	REAL300017430679	0	36	-1.0	-43.48	310.10	3.75	-39.73
CC(NS(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1)(C(=O)[O-])C1CC1	REAL300017430680	0	35	-1.0	-50.52	335.80	1.14	-49.38
CC(NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1)(C(=O)[O-])C1CC1	REAL300017430681	0	35	-1.0	-49.07	306.05	2.86	-46.21
CC(NS(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1)(C(=O)[O-])C1CC1	REAL300017430682	0	43	-1.0	-56.19	339.92	5.55	-50.64
CC(NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1)(C(=O)[O-])C1CC1	REAL300017430683	0	40	-1.0	-49.83	337.83	0.53	-49.30
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1F	REAL300017430684	0	43	-1.0	-48.77	359.30	1.42	-47.35
CCC(=O)NCC1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CC=C1OC	REAL300017430685	0	49	-1.0	-51.37	391.06	2.94	-48.43
CCC1=CC=C(CS(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1	REAL300017430686	0	41	-1.0	-49.91	328.62	6.07	-43.84
COC1=CC=C(Br)C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430687	0	36	-1.0	-43.01	310.80	4.01	-39.00
CC(NS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1)(C(=O)[O-])C1CC1	REAL300017430688	0	47	-1.0	-46.94	374.49	4.24	-42.70
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430689	0	41	-1.0	-65.68	343.24	2.65	-63.03
CC(NS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1)(C(=O)[O-])C1CC1	REAL300017430690	0	34	-1.0	-51.81	309.40	4.14	-47.67
CC(=O)C1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CC=C1Br	REAL300017430691	0	37	-1.0	-44.00	319.21	4.90	-39.10
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430692	0	37	-1.0	-47.02	319.84	4.99	-42.03
CC(NS(=O)(=O)C1=CC(Br)=CC(C#N)=C1)(C(=O)[O-])C1CC1	REAL300017430693	0	33	-1.0	-53.07	303.11	5.24	-47.83
CCOC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1Br	REAL300017430694	0	39	-1.0	-44.83	332.50	4.69	-40.14
CC(NS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1)(C(=O)[O-])C1CC1	REAL300017430695	0	46	-1.0	-53.37	379.22	3.32	-50.05
CC(NS(=O)(=O)CC1=C(F)C=CC=C1F)(C(=O)[O-])C1CC1	REAL300017430696	0	35	-1.0	-52.22	296.26	4.69	-47.53
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430697	0	45	-1.0	-56.63	373.88	5.89	-50.74
CC(NS(=O)(=O)N1CCOC(C)(C)C1)(C(=O)[O-])C1CC1	REAL300017430698	0	41	-1.0	-40.94	301.95	2.57	-38.37
COC1=C(C)C=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1C	REAL300017430699	0	42	-1.0	-43.92	333.13	4.66	-39.26
CC(C)CCOC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1	REAL300017430700	0	48	-1.0	-41.56	371.31	6.08	-35.48
CC(NS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1)(C(=O)[O-])C1CC1	REAL300017430701	0	46	-1.0	-41.79	353.54	5.96	-35.83
CC(C)COC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1	REAL300017430702	0	45	-1.0	-41.76	352.34	5.47	-36.29
CCCOC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1	REAL300017430703	0	42	-1.0	-41.70	332.24	4.78	-36.92
COC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1Cl	REAL300017430704	0	36	-1.0	-46.54	306.25	3.66	-42.88
CC(NS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1)(C(=O)[O-])C1CC1	REAL300017430705	0	36	-1.0	-45.45	316.01	3.93	-41.52
COC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1C	REAL300017430706	0	39	-1.0	-46.46	308.51	3.76	-42.70
CC1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CC=C1OC(C)C	REAL300017430707	0	45	-1.0	-46.07	348.82	5.33	-40.74
COC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C(C)=C1	REAL300017430708	0	39	-1.0	-42.80	306.53	3.87	-38.93
COCCOC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1	REAL300017430709	0	43	-1.0	-45.37	344.37	3.25	-42.12
COCCOC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1C	REAL300017430710	0	46	-1.0	-48.23	365.77	4.04	-44.19
CC(NS(=O)(=O)CC1=CC=CC=C1F)(C(=O)[O-])C1CC1	REAL300017430711	0	35	-1.0	-45.77	290.17	4.65	-41.12
C=CCNC(=O)C1=CC=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430712	0	43	-1.0	-55.94	351.48	3.47	-52.47
CC(NS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1)(C(=O)[O-])C1CC1	REAL300017430713	0	47	-1.0	-40.49	363.86	3.21	-37.28
CN(C)C(=O)C1=CC=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430714	0	42	-1.0	-57.70	334.25	4.06	-53.64
CC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C(Br)=C1	REAL300017430715	0	35	-1.0	-40.88	302.63	5.24	-35.64
CC(NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl)(C(=O)[O-])C1CC1	REAL300017430716	0	38	-1.0	-43.69	339.29	2.09	-41.60
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430717	0	38	-1.0	-60.75	323.43	6.26	-54.49
CC(NS(=O)(=O)C1=CC=C(C#N)C(Cl)=C1)(C(=O)[O-])C1CC1	REAL300017430718	0	33	-1.0	-44.74	296.94	4.62	-40.12
CC1=CC(Br)=CC=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430719	0	35	-1.0	-39.11	298.34	5.18	-33.93
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1C	REAL300017430720	0	40	-1.0	-47.71	309.95	6.62	-41.09
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430721	0	38	-1.0	-43.55	333.37	5.23	-38.32
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430722	0	41	-1.0	-44.00	337.73	2.08	-41.92
CC(NS(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F)(C(=O)[O-])C1CC1	REAL300017430723	0	36	-1.0	-36.23	307.51	5.73	-30.50
CC(NS(=O)(=O)C1=CC=C(Cl)C(C#N)=C1)(C(=O)[O-])C1CC1	REAL300017430724	0	33	-1.0	-43.97	296.95	4.61	-39.36
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1	REAL300017430725	0	48	-1.0	-46.29	371.49	5.51	-40.78
CC(NS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1)(C(=O)[O-])C1CC1	REAL300017430726	0	44	-1.0	-46.46	368.39	1.60	-44.86
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1	REAL300017430727	0	40	-1.0	-46.86	336.00	-0.08	-46.94
CC(=O)NCCC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)S1	REAL300017430728	0	42	-1.0	-54.50	357.64	2.82	-51.68
COC(=O)C1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)O1	REAL300017430729	0	35	-1.0	-44.18	304.21	2.83	-41.35
COC(=O)C1=CC=C(S(=O)(=O)[N-]C(C)(C(=O)[O-])C2CC2)O1	REAL300017430729	1	34	-2.0	-119.25	313.30	3.51	-115.74
CC1=NC(C)=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)S1	REAL300017430730	0	34	-1.0	-44.85	286.34	2.49	-42.36
CC([N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])(C(=O)[O-])C1CC1	REAL300017430731	0	33	-2.0	-140.45	297.47	6.21	-134.24
CC(NS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])(C(=O)[O-])C1CC1	REAL300017430731	1	34	-1.0	-56.49	282.91	5.44	-51.05
CC(NS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1)(C(=O)[O-])C1CC1	REAL300017430732	0	35	-1.0	-37.56	318.34	5.63	-31.93
CCOC(=O)C1=C(C)C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C(C)N1	REAL300017430733	0	45	-1.0	-60.47	357.38	4.92	-55.55
CC(NS(=O)(=O)C1=C(F)C=CC=C1Br)(C(=O)[O-])C1CC1	REAL300017430734	0	32	-1.0	-62.01	286.00	5.29	-56.72
CC([N-]S(=O)(=O)C1=C(F)C=CC=C1Br)(C(=O)[O-])C1CC1	REAL300017430734	1	31	-2.0	-132.78	294.30	5.37	-127.41
CC1=NC(C2=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)S2)=CS1	REAL300017430735	0	38	-1.0	-44.88	339.93	4.42	-40.46
CC(NS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1)(C(=O)[O-])C1CC1	REAL300017430736	0	52	-1.0	-41.64	393.97	7.37	-34.27
CC(NS(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1)(C(=O)[O-])C1CC1	REAL300017430737	0	42	-1.0	-53.49	357.99	3.38	-50.11
COC(=O)C1=CC=C(C)C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430738	0	41	-1.0	-47.07	335.72	5.28	-41.79
CC(NS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-])(C(=O)[O-])C1CC1	REAL300017430739	0	34	-1.0	-53.66	296.89	6.23	-47.43
COC1=CC(F)=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1OC	REAL300017430740	0	40	-1.0	-45.22	330.65	3.20	-42.02
COC1=CC(C)=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1OC	REAL300017430741	0	43	-1.0	-45.65	335.54	3.76	-41.89
CC([N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])(C(=O)[O-])C1CC1	REAL300017430742	0	33	-2.0	-121.64	318.49	7.40	-114.24
CC(NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])(C(=O)[O-])C1CC1	REAL300017430742	1	34	-1.0	-49.55	306.77	6.42	-43.13
CC1=CC2=CC=CN=C2C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430743	0	40	-1.0	-50.14	325.96	5.02	-45.12
CC(NS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21)(C(=O)[O-])C1CC1	REAL300017430744	0	35	-1.0	-50.54	302.40	4.79	-45.75
CN1C=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1C(N)=O	REAL300017430745	0	37	-1.0	-49.25	304.74	-0.08	-49.33
CC1=CC(Cl)=CC=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430746	0	35	-1.0	-39.09	293.78	5.09	-34.00
CCOC(=O)C1CCCN1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430747	0	43	-1.0	-54.45	328.52	4.34	-50.11
CNC(=O)C1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CN1C	REAL300017430748	0	40	-1.0	-49.27	326.68	1.41	-47.86
COC1=CC(C)=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C(C)=C1	REAL300017430749	0	42	-1.0	-54.80	319.45	5.14	-49.66
CC(NS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2)(C(=O)[O-])C1CC1	REAL300017430750	0	40	-1.0	-42.99	339.34	3.69	-39.30
COC(=O)C1=CC=C(CS(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1	REAL300017430751	0	41	-1.0	-51.92	340.54	5.30	-46.62
COC(=O)C1CCN(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)CC1	REAL300017430752	0	43	-1.0	-57.67	329.14	4.09	-53.58
CC(NS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1)(C(=O)[O-])C1CC1	REAL300017430753	0	43	-1.0	-48.82	334.45	3.83	-44.99
COC(=O)C1=CC=CC(CS(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430754	0	41	-1.0	-54.60	340.45	5.29	-49.31
CCOC(=O)C1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)O1	REAL300017430755	0	38	-1.0	-44.03	326.07	3.75	-40.28
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]C(C)(C(=O)[O-])C2CC2)O1	REAL300017430755	1	37	-2.0	-119.46	335.17	4.43	-115.03
COC(=O)CCOC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1	REAL300017430756	0	45	-1.0	-44.39	366.20	4.83	-39.56
COC1=CC(C)=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1C	REAL300017430757	0	42	-1.0	-58.48	327.88	5.09	-53.39
CC(NS(=O)(=O)C1=CC=C2COC(=O)C2=C1)(C(=O)[O-])C1CC1	REAL300017430758	0	36	-1.0	-54.47	297.30	4.07	-50.40
CCOC(=O)CCCS(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430759	0	40	-1.0	-54.95	324.64	4.11	-50.84
CC(NS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)(C(=O)[O-])C1CC1	REAL300017430760	0	35	-1.0	-57.28	296.91	6.32	-50.96
CC([N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)(C(=O)[O-])C1CC1	REAL300017430760	1	34	-2.0	-126.33	311.22	6.50	-119.83
CC(NS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])(C(=O)[O-])C1CC1	REAL300017430761	0	34	-1.0	-53.29	301.45	6.33	-46.96
CC([N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])(C(=O)[O-])C1CC1	REAL300017430761	1	33	-2.0	-124.91	310.49	6.72	-118.19
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430762	0	37	-1.0	-42.84	292.11	5.95	-36.89
CC(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br)(C(=O)[O-])C1CC1	REAL300017430763	0	34	-1.0	-35.22	309.44	5.25	-29.97
CC(NS(=O)(=O)C1=C(Br)C=CS1)(C(=O)[O-])C1CC1	REAL300017430764	0	29	-1.0	-42.61	271.81	3.39	-39.22
CC([N-]S(=O)(=O)C1=C(Br)C=CS1)(C(=O)[O-])C1CC1	REAL300017430764	1	28	-2.0	-125.60	286.07	4.30	-121.30
CC(NS(=O)(=O)C1=CC=CC2=C1COC2=O)(C(=O)[O-])C1CC1	REAL300017430765	0	36	-1.0	-40.90	301.90	4.19	-36.71
CC1=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C2=CC=CN=C2C=C1	REAL300017430766	0	40	-1.0	-54.97	312.03	5.42	-49.55
CC(NS(=O)(=O)CC1=CC=C(Cl)N=C1)(C(=O)[O-])C1CC1	REAL300017430767	0	34	-1.0	-38.64	296.57	3.24	-35.40
CC(NS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2)(C(=O)[O-])C1CC1	REAL300017430768	0	40	-1.0	-43.92	331.76	3.18	-40.74
CC(NS(=O)(=O)C1=CC(Br)=CN=C1Cl)(C(=O)[O-])C1CC1	REAL300017430769	0	31	-1.0	-50.28	293.86	3.55	-46.73
CC([N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl)(C(=O)[O-])C1CC1	REAL300017430769	1	30	-2.0	-118.08	303.36	4.01	-114.07
CC(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F)(C(=O)[O-])C1CC1	REAL300017430770	0	34	-1.0	-36.33	298.35	4.56	-31.77
CC(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1)(C(=O)[O-])C1CC1	REAL300017430771	0	34	-1.0	-41.77	304.59	4.90	-36.87
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430772	0	41	-1.0	-64.97	342.95	3.28	-61.69
CCN1C=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C([N+](=O)[O-])=N1	REAL300017430773	0	37	-1.0	-53.99	313.14	5.04	-48.95
CCN1C=C(S(=O)(=O)[N-]C(C)(C(=O)[O-])C2CC2)C([N+](=O)[O-])=N1	REAL300017430773	1	36	-2.0	-126.08	323.94	5.58	-120.50
CC(NS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])(C(=O)[O-])C1CC1	REAL300017430774	0	34	-1.0	-41.45	297.43	5.06	-36.39
CC([N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])(C(=O)[O-])C1CC1	REAL300017430774	1	33	-2.0	-129.71	302.09	5.84	-123.87
CC(NS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1)(C(=O)[O-])C1CC1	REAL300017430775	0	34	-1.0	-53.90	295.74	4.97	-48.93
CC(NS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1)(C(=O)[O-])C1CC1	REAL300017430776	0	39	-1.0	-40.19	330.31	4.44	-35.75
CC(NS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])(C(=O)[O-])C1CC1	REAL300017430777	0	34	-1.0	-56.90	301.37	6.32	-50.58
CC([N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])(C(=O)[O-])C1CC1	REAL300017430777	1	33	-2.0	-128.76	311.69	6.73	-122.03
CC(NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1)(C(=O)[O-])C1CC1	REAL300017430778	0	46	-1.0	-43.02	370.64	7.03	-35.99
CC(NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F)(C(=O)[O-])C1CC1	REAL300017430779	0	40	-1.0	-45.25	347.09	0.42	-44.83
CC(NS(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F)(C(=O)[O-])C1CC1	REAL300017430779	1	39	-2.0	-110.24	340.42	0.69	-109.55
CCC(=O)C1=CC=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430780	0	40	-1.0	-55.56	323.81	5.07	-50.49
CCOC(=O)N1CCN(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)CC1	REAL300017430781	0	45	-1.0	-56.30	344.05	3.04	-53.26
COC1=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C2=CC=C(Cl)N=C2C=C1	REAL300017430782	0	41	-1.0	-48.76	341.26	5.02	-43.74
CC(NS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1)(C(=O)[O-])C1CC1	REAL300017430783	0	42	-1.0	-48.18	347.09	5.33	-42.85
CC(NS(=O)(=O)C1=CN=C2NC=CC=C12)(C(=O)[O-])C1CC1	REAL300017430784	0	35	-1.0	-58.85	290.20	2.91	-55.94
CC(C)CCN(CCC(C)C)S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430785	0	54	-1.0	-38.54	391.55	7.11	-31.43
CC(NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1)(C(=O)[O-])C1CC1	REAL300017430786	0	40	-1.0	-45.29	336.51	0.39	-44.90
CC(NS(=O)(=O)CC1=CC=CC(F)=C1)(C(=O)[O-])C1CC1	REAL300017430787	0	35	-1.0	-50.23	292.05	4.70	-45.53
CC(NS(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1)(C(=O)[O-])C1CC1	REAL300017430788	0	38	-1.0	-51.53	325.23	1.33	-50.20
CCOC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C2=CC=CC=C12	REAL300017430789	0	45	-1.0	-47.01	357.11	6.48	-40.53
CCOC1=CC=C(C)C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430790	0	42	-1.0	-45.78	337.93	5.55	-40.23
CC(NS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1)(C(=O)[O-])C1CC1	REAL300017430791	0	37	-1.0	-72.95	309.60	4.41	-68.54
CC(NS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1)(C(=O)[O-])C1CC1	REAL300017430792	0	39	-1.0	-47.06	321.55	4.88	-42.18
CC(NS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1)(C(=O)[O-])C1CC1	REAL300017430793	0	34	-1.0	-43.47	305.14	4.93	-38.54
CC(NS(=O)(=O)C1=CC=CC(F)=C1C#N)(C(=O)[O-])C1CC1	REAL300017430794	0	33	-1.0	-56.37	288.17	4.58	-51.79
CCOCCOC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1	REAL300017430795	0	46	-1.0	-45.58	366.22	4.21	-41.37
CCCCCOC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1	REAL300017430796	0	48	-1.0	-41.48	375.24	6.34	-35.14
CC(NS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])(C(=O)[O-])C1CC1	REAL300017430797	0	34	-1.0	-55.49	289.04	5.91	-49.58
CC([N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])(C(=O)[O-])C1CC1	REAL300017430797	1	33	-2.0	-136.96	305.40	6.72	-130.24
COC(=O)C1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CC=C1F	REAL300017430798	0	38	-1.0	-45.02	320.05	4.48	-40.54
COC(=O)C1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C(Cl)C=C1Cl	REAL300017430799	0	38	-1.0	-38.75	345.51	5.50	-33.25
COC(=O)C1=CC=C(OC)C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430800	0	42	-1.0	-51.91	346.60	4.29	-47.62
COC(=O)CC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)S1	REAL300017430801	0	38	-1.0	-51.32	330.89	4.51	-46.81
COC(=O)C1=CSC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430802	0	35	-1.0	-41.41	308.30	3.52	-37.89
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430803	0	44	-1.0	-66.75	352.13	6.25	-60.50
COC(=O)C1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CC=C1Cl	REAL300017430804	0	38	-1.0	-44.06	328.04	4.85	-39.21
COC(=O)C1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CC=C1C	REAL300017430805	0	41	-1.0	-47.20	332.77	5.02	-42.18
COC(=O)C1=CC=C(F)C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430806	0	38	-1.0	-45.34	327.93	4.69	-40.65
CC(NS(=O)(=O)C1=CC=CC2=C1CCCC2)(C(=O)[O-])C1CC1	REAL300017430807	0	42	-1.0	-58.47	318.80	6.94	-51.53
CC(NS(=O)(=O)CC1=CC=CC=C1C(F)(F)F)(C(=O)[O-])C1CC1	REAL300017430808	0	38	-1.0	-45.55	307.60	5.57	-39.98
CC(NS(=O)(=O)C1=CN=CC(Br)=C1)(C(=O)[O-])C1CC1	REAL300017430809	0	31	-1.0	-42.42	276.83	2.59	-39.83
CC(NS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1)(C(=O)[O-])C1CC1	REAL300017430810	0	36	-1.0	-37.95	315.78	5.21	-32.74
CC(NS(=O)(=O)C1=CC=C2COCC2=C1)(C(=O)[O-])C1CC1	REAL300017430811	0	37	-1.0	-46.63	296.74	3.09	-43.54
CC(NS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1)(C(=O)[O-])C1CC1	REAL300017430812	0	37	-1.0	-56.02	311.82	-0.31	-56.33
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)C=C2S1	REAL300017430813	0	46	-1.0	-45.19	373.71	5.75	-39.44
COC(=O)CC1(CS(=O)(=O)NC(C)(C(=O)[O-])C2CC2)CC1	REAL300017430814	0	41	-1.0	-47.57	327.09	4.38	-43.19
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430815	0	37	-1.0	-53.88	319.55	4.31	-49.57
CC1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C(F)C=C1F	REAL300017430816	0	35	-1.0	-40.54	298.67	4.69	-35.85
COC1=CC(C)=C(Br)C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430817	0	39	-1.0	-44.28	331.67	5.04	-39.24
CC(C)N1N=CC2=CC(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)=CC=C21	REAL300017430818	0	44	-1.0	-47.11	351.16	5.33	-41.78
CCCCCCN1C=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C(=O)NC1=O	REAL300017430819	0	50	-1.0	-44.27	401.55	4.49	-39.78
CCCCCCN1C=C(S(=O)(=O)[N-]C(C)(C(=O)[O-])C2CC2)C(=O)NC1=O	REAL300017430819	1	49	-2.0	-122.29	410.00	5.44	-116.85
CC1=CN(C2=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)C=C2F)N=C1	REAL300017430820	0	42	-1.0	-45.37	344.33	5.67	-39.70
COC(=O)C1=CC(OC)=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)S1	REAL300017430821	0	39	-1.0	-60.84	337.40	3.25	-57.59
CCS(=O)(=O)NCCS(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430822	0	39	-1.0	-56.25	325.83	-1.35	-57.60
CC1=CC(F)=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1F	REAL300017430823	0	35	-1.0	-41.75	298.68	4.70	-37.05
CC1=CC(Cl)=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1[N+](=O)[O-]	REAL300017430824	0	37	-1.0	-38.79	324.12	5.68	-33.11
CC(NS(=O)(=O)C1=CC=C(Br)O1)(C(=O)[O-])C1CC1	REAL300017430825	0	29	-1.0	-43.28	269.05	2.74	-40.54
CC([N-]S(=O)(=O)C1=CC=C(Br)O1)(C(=O)[O-])C1CC1	REAL300017430825	1	28	-2.0	-119.65	278.14	3.44	-116.21
CC1=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)OC2=CC=C(F)C=C12	REAL300017430826	0	38	-1.0	-44.29	318.90	4.98	-39.31
CC(NS(=O)(=O)C1=C(Cl)SC(Br)=C1)(C(=O)[O-])C1CC1	REAL300017430827	0	29	-1.0	-51.70	292.03	4.61	-47.09
CC([N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1)(C(=O)[O-])C1CC1	REAL300017430827	1	28	-2.0	-116.22	301.32	4.94	-111.28
CC(NS(=O)(=O)C1=CC2=CC(F)=CC=C2S1)(C(=O)[O-])C1CC1	REAL300017430828	0	35	-1.0	-41.17	305.42	5.37	-35.80
CC(NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1)(C(=O)[O-])C1CC1	REAL300017430829	0	35	-1.0	-41.19	315.72	5.81	-35.38
CC1=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C2=CC(Cl)=CC=C2S1	REAL300017430830	0	38	-1.0	-52.94	329.56	6.99	-45.95
CC(NS(=O)(=O)C1=CSC2=CC=C(Cl)C=C21)(C(=O)[O-])C1CC1	REAL300017430831	0	35	-1.0	-41.14	319.24	5.75	-35.39
CC(NS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21)(C(=O)[O-])C1CC1	REAL300017430832	0	38	-1.0	-49.25	309.27	6.46	-42.79
CC(NS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21)(C(=O)[O-])C1CC1	REAL300017430833	0	38	-1.0	-60.34	321.63	7.09	-53.25
CN1C=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1C(=O)NCC(F)(F)F	REAL300017430834	0	43	-1.0	-48.82	365.28	2.66	-46.16
CCOC(=O)C1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CN1C	REAL300017430835	0	42	-1.0	-51.50	344.18	4.79	-46.71
CCOC(=O)C1CC2=CC(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)=CC=C2O1	REAL300017430836	0	46	-1.0	-57.24	374.70	6.48	-50.76
CC(NS(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1)(C(=O)[O-])C1CC1	REAL300017430837	0	38	-1.0	-49.65	325.83	1.34	-48.31
CC(NS(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O)(C(=O)[O-])C1CC1	REAL300017430838	0	41	-1.0	-67.84	352.01	4.16	-63.68
CN1N=CN=C1COC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1	REAL300017430839	0	45	-1.0	-46.29	365.93	5.28	-41.01
CC1=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)SC2=CC=CC(F)=C12	REAL300017430840	0	38	-1.0	-45.07	319.34	6.06	-39.01
CC(NS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1)(C(=O)[O-])C1CC1	REAL300017430841	0	43	-1.0	-55.13	361.97	0.96	-54.17
CC([N-]S(=O)(=O)C1=C(F)C=C(C#N)C=C1F)(C(=O)[O-])C1CC1	REAL300017430842	0	32	-2.0	-124.96	302.42	5.36	-119.60
CC(NS(=O)(=O)C1=C(F)C=C(C#N)C=C1F)(C(=O)[O-])C1CC1	REAL300017430842	1	33	-1.0	-46.81	289.61	4.41	-42.40
CC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1N(C)C	REAL300017430843	0	43	-1.0	-46.65	335.63	4.46	-42.19
CN1C(Cl)=NC=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430844	0	32	-1.0	-46.78	274.11	3.47	-43.31
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430845	0	37	-1.0	-59.67	319.04	6.09	-53.58
CSC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1Cl	REAL300017430846	0	36	-1.0	-46.01	315.94	5.28	-40.73
CN1C=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)N=C1Cl	REAL300017430847	0	32	-1.0	-51.05	281.94	2.54	-48.51
CC(NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N)(C(=O)[O-])C1CC1	REAL300017430848	0	35	-1.0	-45.41	308.22	4.53	-40.88
CC(NS(=O)(=O)CCC(=O)OCC1=CC=CC=C1)(C(=O)[O-])C1CC1	REAL300017430849	0	44	-1.0	-49.76	362.95	6.41	-43.35
CN(C)C1=CC=C(Br)C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430850	0	40	-1.0	-42.54	330.49	4.92	-37.62
CC1=NN2C=C(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)C=NC2=C1Cl	REAL300017430851	0	37	-1.0	-43.86	326.05	3.66	-40.20
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430852	0	38	-1.0	-56.97	323.47	6.24	-50.73
CCC1=NN(C)C(CC)=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430853	0	44	-1.0	-53.26	340.45	4.57	-48.69
CCC1=NOC2=NC=C(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)C=C12	REAL300017430854	0	39	-1.0	-45.18	323.47	1.55	-43.63
CC1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CC([N+](=O)[O-])=C1F	REAL300017430855	0	37	-1.0	-57.26	314.32	5.57	-51.69
CC(NS(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1)(C(=O)[O-])C1CC1	REAL300017430856	0	38	-1.0	-45.40	327.71	6.68	-38.72
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430857	0	38	-1.0	-56.73	313.14	5.80	-50.93
CC(NS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12)(C(=O)[O-])C1CC1	REAL300017430858	0	35	-1.0	-59.35	295.08	3.28	-56.07
CC(NS(=O)(=O)CC1=CC=C(Cl)C=C1Br)(C(=O)[O-])C1CC1	REAL300017430859	0	35	-1.0	-39.68	315.76	5.59	-34.09
CC(NS(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O)(C(=O)[O-])C1CC1	REAL300017430860	0	40	-1.0	-72.70	348.06	2.50	-70.20
CC(NS(=O)(=O)C1=CN=C(Cl)C=C1Cl)(C(=O)[O-])C1CC1	REAL300017430861	0	31	-1.0	-37.20	290.63	3.07	-34.13
CC([N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl)(C(=O)[O-])C1CC1	REAL300017430861	1	30	-2.0	-116.41	299.17	3.92	-112.49
COC(=O)C1CCCCC1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430862	0	44	-1.0	-53.40	333.42	5.38	-48.02
COC(=O)C1(C2=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)C=C2)CC1	REAL300017430863	0	45	-1.0	-42.12	357.77	6.38	-35.74
CC(NS(=O)(=O)C1=CN2CCCCC2=N1)(C(=O)[O-])C1CC1	REAL300017430864	0	39	-1.0	-63.64	306.63	5.28	-58.36
CC(NS(=O)(=O)CC1=CC=C(Cl)C=C1C#N)(C(=O)[O-])C1CC1	REAL300017430865	0	36	-1.0	-43.30	319.88	5.35	-37.95
CC(NS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1)(C(=O)[O-])C1CC1	REAL300017430866	0	38	-1.0	-52.75	331.07	2.28	-50.47
COC1=CC(Br)=C(F)C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430867	0	36	-1.0	-41.37	319.18	4.54	-36.83
CC(NS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1)(C(=O)[O-])C1CC1	REAL300017430868	0	41	-1.0	-69.20	329.22	8.07	-61.13
CCC1=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C(C(=O)OC)O1	REAL300017430869	0	41	-1.0	-58.73	339.93	4.58	-54.15
CC(NS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1)(C(=O)[O-])C1CC1	REAL300017430870	0	49	-1.0	-56.79	372.51	5.54	-51.25
COC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C(C)=C1F	REAL300017430871	0	39	-1.0	-42.77	315.86	4.00	-38.77
CC(NS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1)(C(=O)[O-])C1CC1	REAL300017430872	0	52	-1.0	-54.68	382.75	5.53	-49.15
CC(NS(=O)(=O)C1CN(C(=O)C2CCCC2)C1)(C(=O)[O-])C1CC1	REAL300017430873	0	46	-1.0	-57.45	352.05	4.23	-53.22
CC(NS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1)(C(=O)[O-])C1CC1	REAL300017430874	0	43	-1.0	-61.90	361.64	5.16	-56.74
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430875	0	40	-1.0	-53.32	334.94	6.39	-46.93
CC(NS(=O)(=O)CC1(C#N)CCCCC1)(C(=O)[O-])C1CC1	REAL300017430876	0	42	-1.0	-56.56	316.69	4.78	-51.78
CC(NS(=O)(=O)CC1(C)CCCCC1)(C(=O)[O-])C1CC1	REAL300017430877	0	44	-1.0	-49.11	311.70	5.41	-43.70
CC(NS(=O)(=O)C1=CC2=CC=CC=C2OCC1)(C(=O)[O-])C1CC1	REAL300017430878	0	41	-1.0	-46.20	324.10	5.30	-40.90
CC(NS(=O)(=O)C1=CN(CC(F)F)N=C1)(C(=O)[O-])C1CC1	REAL300017430879	0	35	-1.0	-47.50	301.17	2.65	-44.85
COC1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CC=C1F	REAL300017430880	0	36	-1.0	-43.94	295.85	3.15	-40.79
COCCOC1=CC=C(F)C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430881	0	43	-1.0	-62.08	353.10	4.32	-57.76
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430882	0	46	-1.0	-62.29	381.33	5.55	-56.74
CC(C)C1=CC=CC=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430883	0	41	-1.0	-59.47	315.87	6.30	-53.17
CC(NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1)(C(=O)[O-])C1CC1	REAL300017430884	0	46	-1.0	-43.29	378.42	7.40	-35.89
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)=CC=C2O1	REAL300017430885	0	47	-1.0	-45.39	382.68	6.38	-39.01
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430886	0	44	-1.0	-47.09	357.58	6.21	-40.88
CC(NS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)(C(=O)[O-])C1CC1	REAL300017430887	0	32	-1.0	-49.23	299.35	5.39	-43.84
CC([N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)(C(=O)[O-])C1CC1	REAL300017430887	1	31	-2.0	-116.85	308.87	5.86	-110.99
CC1=C(Cl)SC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430888	0	32	-1.0	-42.87	290.96	4.15	-38.72
COC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C(F)=C1	REAL300017430889	0	36	-1.0	-42.44	299.61	3.18	-39.26
CC1=CC=C(C)C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1[N+](=O)[O-]	REAL300017430890	0	40	-1.0	-72.32	320.29	7.24	-65.08
CC(NS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1)(C(=O)[O-])C1CC1	REAL300017430891	0	38	-1.0	-40.08	320.41	5.55	-34.53
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C(C)=C1[N+](=O)[O-]	REAL300017430892	0	42	-1.0	-38.54	352.01	6.72	-31.82
COC(=O)NC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1	REAL300017430893	0	40	-1.0	-42.64	324.72	1.90	-40.74
CN(C)C1=CC=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430894	0	40	-1.0	-57.39	312.62	4.62	-52.77
CC(NS(=O)(=O)C1=CC2=CC=CC=C2OC1)(C(=O)[O-])C1CC1	REAL300017430895	0	38	-1.0	-46.23	308.47	4.24	-41.99
CC(NS(=O)(=O)C1=CC=CC(C(F)F)=C1)(C(=O)[O-])C1CC1	REAL300017430897	0	35	-1.0	-64.52	295.27	5.17	-59.35
CC(NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)(C(=O)[O-])C1CC1	REAL300017430898	0	35	-1.0	-51.63	316.57	5.74	-45.89
CC(NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)(C(=O)[O-])C1CC1	REAL300017430899	0	35	-1.0	-37.63	308.87	4.90	-32.73
CC1=CC(Br)=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430900	0	35	-1.0	-52.90	303.82	5.52	-47.38
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430901	0	43	-1.0	-57.50	314.06	2.23	-55.27
CSC1=CC=CC=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430902	0	36	-1.0	-43.43	300.77	4.94	-38.49
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430903	0	43	-1.0	-69.29	345.87	4.39	-64.90
CC(NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)(C(=O)[O-])C1CC1	REAL300017430904	0	44	-1.0	-57.19	353.62	4.23	-52.96
COC1=C(F)C=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1[N+](=O)[O-]	REAL300017430905	0	38	-1.0	-48.25	324.54	5.07	-43.18
COC(=O)NC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1[N+](=O)[O-]	REAL300017430906	0	42	-1.0	-45.19	351.14	3.12	-42.07
CC(NS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1)(C(=O)[O-])C1CC1	REAL300017430907	0	43	-1.0	-53.67	359.01	5.59	-48.08
COC(=O)C1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C(OC)=C1	REAL300017430908	0	42	-1.0	-44.21	346.87	4.26	-39.95
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430909	0	35	-1.0	-54.75	305.38	5.72	-49.03
CC1=CC(C)=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1[N+](=O)[O-]	REAL300017430910	0	40	-1.0	-45.64	328.52	6.05	-39.59
CC(NS(=O)(=O)CC1=CC=CC2=CC=CN=C21)(C(=O)[O-])C1CC1	REAL300017430911	0	40	-1.0	-55.75	325.53	5.17	-50.58
CC(NS(=O)(=O)C1CCS(=O)(=O)CC1)(C(=O)[O-])C1CC1	REAL300017430912	0	38	-1.0	-56.21	302.77	0.22	-55.99
CN1C(=O)N(C)C2=CC(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)=CC=C21	REAL300017430913	0	42	-1.0	-58.86	341.20	5.16	-53.70
CC(NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)(C(=O)[O-])C1CC1	REAL300017430914	0	37	-1.0	-41.78	307.85	3.96	-37.82
COC1=CC(F)=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C(F)=C1	REAL300017430915	0	36	-1.0	-48.62	298.32	3.31	-45.31
COC1=CC(F)=C(S(=O)(=O)[N-]C(C)(C(=O)[O-])C2CC2)C(F)=C1	REAL300017430915	1	35	-2.0	-132.18	311.12	4.26	-127.92
CCOC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C(C)=C1	REAL300017430916	0	42	-1.0	-42.87	328.37	4.79	-38.08
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430917	0	40	-1.0	-59.80	337.74	0.41	-59.39
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430918	0	41	-1.0	-61.54	334.43	5.96	-55.58
CC(NS(=O)(=O)C1=CC=CC=C1OC(F)F)(C(=O)[O-])C1CC1	REAL300017430919	0	36	-1.0	-44.91	304.33	4.10	-40.81
CSC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1	REAL300017430920	0	36	-1.0	-41.72	299.59	4.77	-36.95
CCCOC(=O)C1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1	REAL300017430921	0	44	-1.0	-41.29	357.53	6.12	-35.17
CCC(=O)NC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1	REAL300017430922	0	42	-1.0	-45.45	334.16	3.39	-42.06
CC(NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)(C(=O)[O-])C1CC1	REAL300017430923	0	38	-1.0	-50.50	324.37	5.63	-44.87
CCN(CC1=CC=CC=C1)S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430924	0	43	-1.0	-59.19	330.56	6.35	-52.84
CCN1C=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)N=C1C	REAL300017430925	0	38	-1.0	-51.61	308.69	3.76	-47.85
CC(NS(=O)(=O)C1=CC=C(Cl)N=C1Cl)(C(=O)[O-])C1CC1	REAL300017430926	0	31	-1.0	-49.25	289.36	3.39	-45.86
CC([N-]S(=O)(=O)C1=CC=C(Cl)N=C1Cl)(C(=O)[O-])C1CC1	REAL300017430926	1	30	-2.0	-116.53	298.90	3.85	-112.68
CC(NS(=O)(=O)C1=CC=CC2=C1OCCO2)(C(=O)[O-])C1CC1	REAL300017430927	0	38	-1.0	-46.31	309.02	3.64	-42.67
CC(NS(=O)(=O)C1=CC=CC2=NC=CC=C21)(C(=O)[O-])C1CC1	REAL300017430928	0	37	-1.0	-57.59	300.04	4.69	-52.90
CC(NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1)(C(=O)[O-])C1CC1	REAL300017430929	0	44	-1.0	-47.90	357.11	5.82	-42.08
CC(NS(=O)(=O)C1=CC=CC(F)=C1F)(C(=O)[O-])C1CC1	REAL300017430930	0	32	-1.0	-54.57	276.12	4.45	-50.12
CC([N-]S(=O)(=O)C1=CC=CC(F)=C1F)(C(=O)[O-])C1CC1	REAL300017430930	1	31	-2.0	-127.80	285.56	4.82	-122.98
CC(NS(=O)(=O)C1=CC(Br)=CC=C1F)(C(=O)[O-])C1CC1	REAL300017430931	0	32	-1.0	-41.50	294.43	4.66	-36.84
CC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1C(F)(F)F	REAL300017430932	0	38	-1.0	-46.32	313.37	5.22	-41.10
CC(NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)(C(=O)[O-])C1CC1	REAL300017430933	0	38	-1.0	-48.00	332.74	4.48	-43.52
CC1=NN(C)C2=NC=C(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)C=C12	REAL300017430934	0	40	-1.0	-45.09	326.76	3.44	-41.65
CC(NS(=O)(=O)CC1=CC=C(Br)C=C1F)(C(=O)[O-])C1CC1	REAL300017430935	0	35	-1.0	-41.68	311.49	5.29	-36.39
CC1=NOC2=NC=C(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)C=C12	REAL300017430936	0	36	-1.0	-44.63	300.23	0.69	-43.94
CC(NS(=O)(=O)C1=CC=C(CCCCl)C=C1)(C(=O)[O-])C1CC1	REAL300017430937	0	41	-1.0	-41.64	340.93	6.60	-35.04
COCC1=CC=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430938	0	39	-1.0	-59.12	316.17	3.96	-55.16
CC(NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)(C(=O)[O-])C1CC1	REAL300017430939	0	34	-1.0	-38.59	309.55	5.38	-33.21
COC(=O)C1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C(C(=O)OC)S1	REAL300017430940	0	41	-1.0	-62.53	359.51	5.49	-57.04
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430941	0	38	-1.0	-61.38	313.08	5.81	-55.57
CC(NS(=O)(=O)CC1=CC=CC=C1Cl)(C(=O)[O-])C1CC1	REAL300017430942	0	35	-1.0	-44.02	298.33	5.06	-38.96
CC(NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1)(C(=O)[O-])C1CC1	REAL300017430943	0	44	-1.0	-57.37	355.97	2.25	-55.12
CC(NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)(C(=O)[O-])C1CC1	REAL300017430944	0	39	-1.0	-49.46	331.73	4.42	-45.04
CC(NS(=O)(=O)C1=CC(Br)=CC=C1Cl)(C(=O)[O-])C1CC1	REAL300017430945	0	32	-1.0	-39.24	299.87	5.19	-34.05
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)=CN=C21	REAL300017430946	0	40	-1.0	-41.48	328.44	1.11	-40.37
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430947	0	37	-2.0	-111.98	310.56	5.16	-106.82
CC(NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)(C(=O)[O-])C1CC1	REAL300017430948	0	34	-2.0	-93.95	305.43	4.85	-89.10
CC(NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1)(C(=O)[O-])C1CC1	REAL300017430949	0	41	-2.0	-93.39	344.32	2.89	-90.50
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430950	0	42	-2.0	-111.61	351.72	5.52	-106.09
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430951	0	41	-2.0	-112.63	342.60	4.96	-107.67
COC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1CC(=O)[O-]	REAL300017430952	0	41	-2.0	-105.15	339.66	4.49	-100.66
CC1=CC(C)=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1C(=O)[O-]	REAL300017430953	0	40	-2.0	-120.41	325.52	5.80	-114.61
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430954	0	38	-2.0	-125.93	315.56	3.67	-122.26
COC1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CC(C(=O)[O-])=C1OC	REAL300017430955	0	42	-2.0	-103.35	348.19	4.62	-98.73
CC(NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1)(C(=O)[O-])C1CC1	REAL300017430956	0	45	-2.0	-93.34	364.20	5.36	-87.98
CCOC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1C(=O)[O-]	REAL300017430957	0	41	-2.0	-103.78	338.31	5.34	-98.44
CC(NS(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1)(C(=O)[O-])C1CC1	REAL300017430958	0	31	-2.0	-109.09	305.74	4.37	-104.72
CC(NS(=O)(=O)C1=CSC(C(=O)[O-])=C1)(C(=O)[O-])C1CC1	REAL300017430959	0	31	-2.0	-100.99	280.93	3.91	-97.08
CC1=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C(C(=O)[O-])O1	REAL300017430960	0	34	-2.0	-118.84	297.11	3.69	-115.15
CC(NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1)(C(=O)[O-])C1CC1	REAL300017430961	0	40	-2.0	-125.30	331.58	4.57	-120.73
CC(NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1)(C(=O)[O-])C1CC1	REAL300017430962	0	44	-2.0	-93.98	368.93	5.61	-88.37
CC(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1)(C(=O)[O-])C1CC1	REAL300017430963	0	38	-2.0	-90.29	336.30	5.18	-85.11
CC1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CC=C1OCC(=O)[O-]	REAL300017430964	0	41	-2.0	-91.33	340.34	5.35	-85.98
CC1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CC=C1OCCCC(=O)[O-]	REAL300017430965	0	47	-2.0	-92.80	382.21	6.26	-86.54
CC(NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1)(C(=O)[O-])C1CC1	REAL300017430966	0	34	-2.0	-95.47	317.20	5.64	-89.83
CC(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)(C(=O)[O-])C1CC1	REAL300017430967	0	34	-2.0	-108.92	320.86	5.86	-103.06
CC(NS(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1)(C(=O)[O-])C1CC1	REAL300017430968	0	31	-2.0	-90.86	300.41	4.09	-86.77
CC1=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C(C)=C1C(=O)[O-]	REAL300017430969	0	40	-2.0	-104.79	325.36	6.23	-98.56
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430970	0	37	-2.0	-109.56	305.23	5.13	-104.43
CC(NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)(C(=O)[O-])C1CC1	REAL300017430971	0	34	-2.0	-114.00	310.75	5.41	-108.59
CC(NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1)(C(=O)[O-])C1CC1	REAL300017430972	0	34	-2.0	-112.49	295.84	4.85	-107.64
CC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl)(C(=O)[O-])C1CC1	REAL300017430973	0	34	-2.0	-103.48	305.99	4.95	-98.53
CC(NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1)(C(=O)[O-])C1CC1	REAL300017430974	0	34	-2.0	-91.23	293.59	4.40	-86.83
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430975	0	37	-2.0	-112.63	319.35	5.55	-107.08
CC(NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1)(C(=O)[O-])C1CC1	REAL300017430976	0	34	-2.0	-97.01	310.18	5.32	-91.69
CC(NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1)(C(=O)[O-])C1CC1	REAL300017430977	0	34	-2.0	-94.90	307.86	5.23	-89.67
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1F	REAL300017430978	0	37	-2.0	-111.10	320.70	5.18	-105.92
CCOC(=O)C1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CC=C1F	REAL300017430979	0	41	-1.0	-44.96	341.33	5.39	-39.57
CC(NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2)(C(=O)[O-])C1CC1	REAL300017430980	0	40	-1.0	-57.85	323.83	4.83	-53.02
CC(NS(=O)(=O)C1=CC(F)=CC=C1Cl)(C(=O)[O-])C1CC1	REAL300017430981	0	32	-1.0	-39.47	284.98	4.63	-34.84
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430982	0	51	-1.0	-65.99	393.74	7.30	-58.69
CC(NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)(C(=O)[O-])C1CC1	REAL300017430983	0	35	-1.0	-49.74	312.68	5.51	-44.23
CC(NS(=O)(=O)C1=CC=C(C#N)C=C1Cl)(C(=O)[O-])C1CC1	REAL300017430984	0	33	-1.0	-35.74	298.36	4.79	-30.95
CC(=O)NC1=CC(F)=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1Cl	REAL300017430985	0	39	-1.0	-48.42	339.43	3.36	-45.06
CC1CC2=CC(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)=CC=C2O1	REAL300017430986	0	40	-1.0	-46.37	317.65	4.41	-41.96
COC1=CC(Cl)=C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)C=C1Cl	REAL300017430987	0	36	-1.0	-39.68	323.60	4.29	-35.39
CCC1=CC=CC(CC)=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430988	0	44	-1.0	-52.83	313.92	7.25	-45.58
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1	REAL300017430989	0	44	-1.0	-52.23	353.94	2.78	-49.45
COC(=O)C1=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=CS1	REAL300017430990	0	35	-1.0	-61.99	308.00	3.92	-58.07
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430991	0	41	-1.0	-61.34	345.40	6.75	-54.59
CC(NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)(C(=O)[O-])C1CC1	REAL300017430992	0	43	-1.0	-42.42	364.94	7.11	-35.31
CC(NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)(C(=O)[O-])C1CC1	REAL300017430993	0	38	-1.0	-49.49	327.12	4.42	-45.07
CC(NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)(C(=O)[O-])C1CC1	REAL300017430994	0	38	-1.0	-47.66	343.06	4.93	-42.73
COC(=O)C1=CC=CC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)=C1C	REAL300017430995	0	41	-1.0	-55.97	327.93	5.61	-50.36
CC(NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)(C(=O)[O-])C1CC1	REAL300017430996	0	34	-1.0	-53.91	310.64	5.52	-48.39
COC1=C(F)C=C(Br)C=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430997	0	36	-1.0	-50.66	318.60	4.94	-45.72
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)NC(C)(C(=O)[O-])C1CC1	REAL300017430998	0	44	-1.0	-58.24	342.82	4.64	-53.60
CCOC(=O)N1CCC(S(=O)(=O)NC(C)(C(=O)[O-])C2CC2)CC1	REAL300017430999	0	46	-1.0	-52.86	354.89	3.76	-49.10
CC1=NC(C2=CC=C(S(=O)(=O)NC(C)(C(=O)[O-])C3CC3)C=C2)=CO1	REAL300017431000	0	41	-1.0	-46.56	335.84	2.82	-43.74
CC1=CC=C(CS(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1F	REAL300017445865	0	36	-1.0	-63.29	309.58	1.84	-61.45
N#CCC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1	REAL300017445866	0	34	-1.0	-64.53	300.18	1.56	-62.97
COC(=O)C1=CC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=CC(F)=C1F	REAL300017445867	0	36	-1.0	-52.63	324.59	1.02	-51.61
O=C([O-])C1(NS(=O)(=O)C2=CC3=C4C(=C2)CC(=O)N4CCC3)CC(O)C1	REAL300017445868	0	42	-1.0	-45.99	342.42	1.23	-44.76
O=C([O-])C1(NS(=O)(=O)N2CCC3(CCCCC3)CC2)CC(O)C1	REAL300017445869	0	48	-1.0	-56.72	344.43	2.56	-54.16
CC1=NC2=C(S(=O)(=O)NC3(C(=O)[O-])CC(O)C3)C=CC=C2C=C1	REAL300017445870	0	38	-1.0	-61.73	323.30	1.52	-60.21
O=C([O-])C1(NS(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])CC(O)C1	REAL300017445871	0	38	-1.0	-58.30	324.04	2.14	-56.16
O=C([O-])C1(NS(=O)(=O)C2=CN(C3CCOCC3)N=C2)CC(O)C1	REAL300017445872	0	41	-1.0	-58.82	335.84	-1.24	-60.06
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NC1(C(=O)[O-])CC(O)C1	REAL300017445873	0	44	-1.0	-64.79	382.71	1.36	-63.43
CCCN1C=NC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C1	REAL300017445874	0	36	-1.0	-48.39	305.08	0.61	-47.78
N#CC1=CC(F)=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1Br	REAL300017445875	0	31	-1.0	-39.68	294.77	0.47	-39.21
N#CC1=CC(F)=C(S(=O)(=O)[N-]C2(C(=O)[O-])CC(O)C2)C=C1Br	REAL300017445875	1	30	-2.0	-116.96	307.09	1.28	-115.68
N#CC1=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=CS1	REAL300017445876	0	28	-1.0	-66.25	253.98	-0.70	-66.95
O=C([O-])C1(NS(=O)(=O)CC2CCC(F)CC2)CC(O)C1	REAL300017445877	0	39	-1.0	-54.16	306.31	1.44	-52.72
CC1=CC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=CC=C1Cl	REAL300017445878	0	33	-1.0	-49.53	292.72	1.19	-48.34
O=C([O-])C1(NS(=O)(=O)C2=CC=C3CCC(=O)C3=C2)CC(O)C1	REAL300017445879	0	36	-1.0	-61.23	306.66	1.25	-59.98
CC1=CSC(C2=CC=C(S(=O)(=O)NC3(C(=O)[O-])CC(O)C3)C=C2)=N1	REAL300017445880	0	39	-1.0	-58.19	344.16	1.86	-56.33
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C1F	REAL300017445881	0	36	-1.0	-51.00	323.95	0.71	-50.29
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-]C2(C(=O)[O-])CC(O)C2)=C1F	REAL300017445881	1	35	-2.0	-127.65	336.26	1.51	-126.14
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C1	REAL300017445882	0	39	-1.0	-47.30	329.46	0.86	-46.44
CC1=C(Br)C=CC=C1CS(=O)(=O)NC1(C(=O)[O-])CC(O)C1	REAL300017445883	0	36	-1.0	-60.24	317.34	2.18	-58.06
O=C([O-])C1(NS(=O)(=O)CC2=CC(F)=CC=C2Cl)CC(O)C1	REAL300017445884	0	33	-1.0	-59.14	303.01	1.64	-57.50
O=C([O-])C1(NS(=O)(=O)C2=CC(Cl)=CC(Br)=C2)CC(O)C1	REAL300017445885	0	30	-1.0	-53.39	297.01	1.42	-51.97
CC1=CC(C(N)=O)=CC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C1	REAL300017445886	0	37	-1.0	-74.67	314.90	-2.28	-76.95
CCCCCCCCOC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1	REAL300017445887	0	55	-1.0	-58.00	438.74	5.19	-52.81
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1	REAL300017445888	0	45	-1.0	-60.46	367.80	2.73	-57.73
CCC1CCN(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)CC1	REAL300017445889	0	41	-1.0	-52.76	315.58	0.93	-51.83
O=C([O-])C1(NS(=O)(=O)CCC2=CC=C(F)C=C2)CC(O)C1	REAL300017445890	0	36	-1.0	-59.17	310.77	1.99	-57.18
O=C([O-])C1(NS(=O)(=O)CCC2=CC=CC=C2F)CC(O)C1	REAL300017445891	0	36	-1.0	-57.86	309.67	1.82	-56.04
O=C([O-])C1(NS(=O)(=O)CCC2=CC=CC=C2Cl)CC(O)C1	REAL300017445892	0	36	-1.0	-56.44	316.73	2.14	-54.30
COC1=CC(F)=C(Br)C=C1S(=O)(=O)NC1(C(=O)[O-])CC(O)C1	REAL300017445893	0	34	-1.0	-39.28	300.36	0.58	-38.70
COC1=CC2=C(C=C1S(=O)(=O)NC1(C(=O)[O-])CC(O)C1)C(=O)NCCC2	REAL300017445894	0	45	-1.0	-68.57	366.11	-0.83	-69.40
CC(=O)N1CCC2=C(C=C(S(=O)(=O)NC3(C(=O)[O-])CC(O)C3)S2)C1	REAL300017445895	0	41	-1.0	-47.34	348.52	0.33	-47.01
CC1=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)SC2=CC=C(C#N)C=C12	REAL300017445896	0	37	-1.0	-61.13	333.50	2.48	-58.65
COC1CCN(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)CC1	REAL300017445897	0	39	-1.0	-53.85	308.96	-1.32	-55.17
O=C([O-])C1(NS(=O)(=O)CC2=CC(F)=CC=C2Br)CC(O)C1	REAL300017445898	0	33	-1.0	-58.09	306.16	1.74	-56.35
CCC(C)OC1=CC=CC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C1	REAL300017445899	0	43	-1.0	-57.16	347.34	1.69	-55.47
CC(CC(F)(F)F)CS(=O)(=O)NC1(C(=O)[O-])CC(O)C1	REAL300017445900	0	35	-1.0	-37.65	292.58	0.14	-37.51
O=C([O-])C1(NS(=O)(=O)C2=C([N+](=O)[O-])C3=CC=CN=C3C=C2)CC(O)C1	REAL300017445901	0	37	-1.0	-58.93	325.26	1.92	-57.01
CC1=COC(C2=CC=C(C)C(S(=O)(=O)NC3(C(=O)[O-])CC(O)C3)=C2)=N1	REAL300017445902	0	42	-1.0	-67.32	353.97	0.19	-67.13
COC1=CC(F)=CC=C1S(=O)(=O)NC1(C(=O)[O-])CC(O)C1	REAL300017445903	0	34	-1.0	-53.89	277.69	0.55	-53.34
COC(=O)C1=C(C)C=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)O1	REAL300017445904	0	36	-1.0	-47.62	315.64	-0.11	-47.73
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]C2(C(=O)[O-])CC(O)C2)O1	REAL300017445904	1	35	-2.0	-128.93	317.64	-0.03	-128.96
CCC1=NC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=CN1CC1CC1	REAL300017445905	0	43	-1.0	-55.58	354.08	1.98	-53.60
CC(=O)N1CC2=CC=C(S(=O)(=O)NC3(C(=O)[O-])CC(O)C3)C=C2C1	REAL300017445906	0	41	-1.0	-62.02	343.58	0.84	-61.18
O=C([O-])C1(NS(=O)(=O)C2=CN=C(C3CC3)S2)CC(O)C1	REAL300017445907	0	33	-1.0	-50.92	297.32	-0.37	-51.29
O=C([O-])C1(NS(=O)(=O)C2=CN=C3NC=C(Br)C=C23)CC(O)C1	REAL300017445908	0	33	-1.0	-70.04	309.53	0.05	-69.99
CCCOC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1C(C)C	REAL300017445909	0	49	-1.0	-51.24	388.71	3.13	-48.11
CC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C(C)=C1[N+](=O)[O-]	REAL300017445910	0	38	-1.0	-54.08	324.77	2.65	-51.43
CN1N=CC(C2CC2)=C1S(=O)(=O)NC1(C(=O)[O-])CC(O)C1	REAL300017445911	0	37	-1.0	-43.50	293.11	-0.65	-44.15
O=C([O-])C1(NS(=O)(=O)C2=CC=NN2CCC2=CC=CC=C2)CC(O)C1	REAL300017445912	0	43	-1.0	-54.91	362.02	2.45	-52.46
O=C([O-])C1(NS(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C(F)=C2)CC(O)C1	REAL300017445913	0	44	-1.0	-50.58	374.73	3.44	-47.14
COC(CS(=O)(=O)NC1(C(=O)[O-])CC(O)C1)C1=CC=C(F)C=C1	REAL300017445914	0	40	-1.0	-53.24	340.65	1.40	-51.84
O=C([O-])C1(NS(=O)(=O)C2=CC3=C4C(=C2)CCC(=O)N4CC3)CC(O)C1	REAL300017445915	0	42	-1.0	-45.26	342.26	1.21	-44.05
COC(=O)NC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1Cl	REAL300017445916	0	38	-1.0	-51.88	339.12	-1.04	-52.92
COC(=O)C1=CC=CC2=C(S(=O)(=O)NC3(C(=O)[O-])CC(O)C3)C=CC=C12	REAL300017445917	0	42	-1.0	-60.81	351.90	3.15	-57.66
COC(=O)NC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1C	REAL300017445918	0	41	-1.0	-57.49	342.92	-0.76	-58.25
O=C([O-])C1(NS(=O)(=O)CC2(C(F)F)CCCC2)CC(O)C1	REAL300017445919	0	39	-1.0	-54.08	305.49	1.54	-52.54
CCOC1(CS(=O)(=O)NC2(C(=O)[O-])CC(O)C2)CCOCC1	REAL300017445920	0	44	-1.0	-43.58	334.79	-0.63	-44.21
CCOC(CS(=O)(=O)NC1(C(=O)[O-])CC(O)C1)C1CC1	REAL300017445921	0	40	-1.0	-42.69	320.02	0.60	-42.09
COC(=O)C1=CC(F)=CC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C1F	REAL300017445922	0	36	-1.0	-50.60	313.64	0.27	-50.33
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-]C2(C(=O)[O-])CC(O)C2)=C1F	REAL300017445922	1	35	-2.0	-127.21	325.94	1.06	-126.15
CC(=O)N1CCC2=CC(S(=O)(=O)NC3(C(=O)[O-])CC(O)C3)=C(Cl)C=C21	REAL300017445923	0	41	-1.0	-54.17	351.01	1.22	-52.95
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)NC1(C(=O)[O-])CC(O)C1	REAL300017445924	0	33	-1.0	-38.21	297.64	-1.72	-39.93
O=C([O-])C1(NS(=O)(=O)C2=CC=CC(SC3=CC=CC=C3)=C2)CC(O)C1	REAL300017445925	0	41	-1.0	-56.54	359.56	4.38	-52.16
CC1=CC(Br)=C(F)C=C1S(=O)(=O)NC1(C(=O)[O-])CC(O)C1	REAL300017445926	0	33	-1.0	-59.07	303.33	1.75	-57.32
CC1=CC=CC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C1Br	REAL300017445927	0	33	-1.0	-42.69	293.48	0.93	-41.76
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)NC1(C(=O)[O-])CC(O)C1	REAL300017445928	0	36	-1.0	-56.68	315.87	1.20	-55.48
O=C([O-])C1(NS(=O)(=O)C2=CN(C3CCOC3)N=C2)CC(O)C1	REAL300017445929	0	38	-1.0	-58.83	316.93	-2.08	-60.91
COC1=CC(Br)=CC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C1	REAL300017445930	0	34	-1.0	-57.55	309.77	0.21	-57.34
COC1=CC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=CC=C1[N+](=O)[O-]	REAL300017445931	0	36	-1.0	-48.66	312.78	0.83	-47.83
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC1(C(=O)[O-])CC(O)C1	REAL300017445932	0	36	-1.0	-63.85	316.33	1.96	-61.89
COCCN1C=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=N1	REAL300017445933	0	37	-1.0	-59.37	318.43	-2.17	-61.54
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)NC1(C(=O)[O-])CC(O)C1	REAL300017445934	0	43	-1.0	-53.82	348.46	1.65	-52.17
O=C([O-])C1(NS(=O)(=O)C2=CC=C(OCC(F)F)C=C2)CC(O)C1	REAL300017445935	0	37	-1.0	-59.91	322.92	0.80	-59.11
O=C([O-])C1(NS(=O)(=O)CCC2=CC=C([N+](=O)[O-])C=C2)CC(O)C1	REAL300017445936	0	38	-1.0	-61.32	332.58	2.60	-58.72
O=C([O-])C1(NS(=O)(=O)C2=CC=C(F)C(Br)=C2)CC(O)C1	REAL300017445937	0	30	-1.0	-46.46	284.26	0.75	-45.71
O=C([O-])C1(NS(=O)(=O)CC2=CC=C(F)C=C2F)CC(O)C1	REAL300017445938	0	33	-1.0	-63.62	294.58	1.23	-62.39
O=C([O-])C1(NS(=O)(=O)C2=CC=C3CCS(=O)(=O)C3=C2)CC(O)C1	REAL300017445939	0	37	-1.0	-80.76	323.18	-1.87	-82.63
CCN1C(=O)OC2=CC(S(=O)(=O)NC3(C(=O)[O-])CC(O)C3)=CC=C21	REAL300017445940	0	39	-1.0	-65.42	334.48	1.24	-64.18
CC1=C(Br)C=CC=C1S(=O)(=O)NC1(C(=O)[O-])CC(O)C1	REAL300017445941	0	33	-1.0	-57.26	296.45	1.48	-55.78
COCC1=CC=CC=C1S(=O)(=O)NC1(C(=O)[O-])CC(O)C1	REAL300017445942	0	37	-1.0	-57.86	306.45	0.36	-57.50
COC1=CC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=CC=C1Br	REAL300017445943	0	34	-1.0	-49.08	307.17	0.05	-49.03
CS(=O)(=O)C1=CC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C(Cl)S1	REAL300017445944	0	33	-1.0	-64.18	329.31	-2.58	-66.76
O=C([O-])C1(NS(=O)(=O)C2=CN(CC(F)(F)F)N=C2)CC(O)C1	REAL300017445945	0	33	-1.0	-63.88	302.86	-0.76	-64.64
CC1(C)CC2=CC(S(=O)(=O)NC3(C(=O)[O-])CC(O)C3)=CC=C2O1	REAL300017445946	0	41	-1.0	-46.36	336.36	1.02	-45.34
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1F	REAL300017445947	0	38	-1.0	-53.71	336.16	-3.15	-56.86
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1F	REAL300017445948	0	41	-1.0	-52.77	357.62	-2.26	-55.03
CCC(=O)NCC1=CC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=CC=C1OC	REAL300017445949	0	47	-1.0	-59.18	388.17	-0.76	-59.94
CCC1=CC=C(CS(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1	REAL300017445950	0	39	-1.0	-55.59	325.48	2.43	-53.16
COC1=CC=C(Br)C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C1	REAL300017445951	0	34	-1.0	-44.46	304.81	-0.34	-44.80
O=C([O-])C1(NS(=O)(=O)C2=CC=C(OCC3CCOC3)C(F)=C2)CC(O)C1	REAL300017445952	0	45	-1.0	-56.13	371.03	0.52	-55.61
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C1	REAL300017445953	0	39	-1.0	-62.60	339.44	-1.51	-64.11
O=C([O-])C1(NS(=O)(=O)C2=CC=C3N=C(Cl)SC3=C2)CC(O)C1	REAL300017445954	0	32	-1.0	-54.30	306.83	0.19	-54.11
CC(=O)C1=CC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=CC=C1Br	REAL300017445955	0	35	-1.0	-49.41	314.03	1.10	-48.31
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C1	REAL300017445956	0	35	-1.0	-64.90	315.61	1.36	-63.54
N#CC1=CC(Br)=CC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C1	REAL300017445957	0	31	-1.0	-53.75	301.10	1.29	-52.46
CCOC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1Br	REAL300017445958	0	37	-1.0	-49.47	329.02	0.98	-48.49
O=C([O-])C1(NS(=O)(=O)CCNC(=O)OCC2=CC=CC=C2)CC(O)C1	REAL300017445959	0	44	-1.0	-63.65	376.35	-0.15	-63.80
O=C([O-])C1(NS(=O)(=O)CC2=C(F)C=CC=C2F)CC(O)C1	REAL300017445960	0	33	-1.0	-64.00	293.48	1.20	-62.80
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C1	REAL300017445961	0	43	-1.0	-59.00	371.56	1.87	-57.13
CC1(C)CN(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)CCO1	REAL300017445962	0	39	-1.0	-53.79	303.59	-0.80	-54.59
COC1=C(C)C=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1C	REAL300017445963	0	40	-1.0	-57.47	332.17	1.15	-56.32
CC(C)CCOC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1	REAL300017445964	0	46	-1.0	-57.81	370.31	2.59	-55.22
O=C([O-])C1(NS(=O)(=O)C2=CC=C(OC3CCCC3)C=C2)CC(O)C1	REAL300017445965	0	44	-1.0	-57.02	354.52	2.53	-54.49
CC(C)COC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1	REAL300017445966	0	43	-1.0	-56.95	351.50	1.98	-54.97
CCCOC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1	REAL300017445967	0	40	-1.0	-58.10	331.25	1.29	-56.81
COC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1Cl	REAL300017445968	0	34	-1.0	-49.83	302.77	-0.06	-49.89
O=C([O-])C1(NS(=O)(=O)C2=CC=C(OC(F)F)C(Cl)=C2)CC(O)C1	REAL300017445969	0	34	-1.0	-51.17	312.53	0.21	-50.96
COC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1C	REAL300017445970	0	37	-1.0	-52.14	306.82	0.12	-52.02
CC1=CC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=CC=C1OC(C)C	REAL300017445971	0	43	-1.0	-52.00	346.64	1.62	-50.38
COC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C(C)=C1	REAL300017445972	0	37	-1.0	-60.47	306.25	0.26	-60.21
COCCOC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1	REAL300017445973	0	41	-1.0	-60.69	343.37	-0.24	-60.93
COCCOC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1C	REAL300017445974	0	44	-1.0	-60.81	363.60	0.51	-60.30
O=C([O-])C1(NS(=O)(=O)CC2=CC=CC=C2F)CC(O)C1	REAL300017445975	0	33	-1.0	-47.18	285.95	0.70	-46.48
C=CCNC(=O)C1=CC=CC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C1	REAL300017445976	0	41	-1.0	-66.15	348.01	-0.25	-66.40
O=C([O-])C1(NS(=O)(=O)C2=CC=C(C(=O)N3CCOCC3)C=C2)CC(O)C1	REAL300017445977	0	45	-1.0	-56.51	364.98	-0.09	-56.60
CN(C)C(=O)C1=CC=CC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C1	REAL300017445978	0	40	-1.0	-67.15	329.20	-0.10	-67.25
CC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C(Br)=C1	REAL300017445979	0	33	-1.0	-42.63	296.70	1.02	-41.61
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C1	REAL300017445980	0	36	-1.0	-43.19	332.73	-2.29	-45.48
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)NC1(C(=O)[O-])CC(O)C1	REAL300017445981	0	36	-1.0	-42.80	321.90	1.57	-41.23
N#CC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1Cl	REAL300017445982	0	31	-1.0	-47.06	293.46	0.88	-46.18
CC1=CC(Br)=CC=C1S(=O)(=O)NC1(C(=O)[O-])CC(O)C1	REAL300017445983	0	33	-1.0	-58.14	298.49	1.56	-56.58
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C1C	REAL300017445984	0	38	-1.0	-56.29	307.86	2.93	-53.36
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C1	REAL300017445985	0	36	-1.0	-59.59	329.92	1.62	-57.97
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NC1(C(=O)[O-])CC(O)C1	REAL300017445986	0	39	-1.0	-69.71	337.05	-1.38	-71.09
N#CC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C(C(F)(F)F)=C1	REAL300017445987	0	34	-1.0	-53.85	303.53	2.09	-51.76
N#CC1=CC(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=CC=C1Cl	REAL300017445988	0	31	-1.0	-47.12	293.48	0.89	-46.23
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1	REAL300017445989	0	46	-1.0	-63.40	369.62	2.01	-61.39
O=C([O-])C1(NS(=O)(=O)C2=CC=C(S(=O)(=O)NC3CC3)C=C2)CC(O)C1	REAL300017445990	0	42	-1.0	-58.37	366.95	-1.76	-60.13
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)C=C1	REAL300017445991	0	38	-1.0	-58.99	334.54	-3.44	-62.43
CC(=O)NCCC1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)S1	REAL300017445992	0	40	-1.0	-61.29	352.62	-0.91	-62.20
COC(=O)C1=CC=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)O1	REAL300017445993	0	33	-1.0	-59.88	298.87	-0.74	-60.62
COC(=O)C1=CC=C(S(=O)(=O)[N-]C2(C(=O)[O-])CC(O)C2)O1	REAL300017445993	1	32	-2.0	-121.52	300.66	-0.75	-122.27
CC1=NC(C)=C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)S1	REAL300017445994	0	32	-1.0	-42.47	282.63	-1.83	-44.30
O=C([O-])C1([N-]S(=O)(=O)C2=C(F)C=CC=C2[N+](=O)[O-])CC(O)C1	REAL300017445995	0	31	-2.0	-142.14	287.09	2.00	-140.14
O=C([O-])C1(NS(=O)(=O)C2=C(F)C=CC=C2[N+](=O)[O-])CC(O)C1	REAL300017445995	1	32	-1.0	-68.05	282.29	1.86	-66.19
O=C([O-])C1(NS(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)CC(O)C1	REAL300017445996	0	33	-1.0	-58.50	316.32	2.14	-56.36
CCOC(=O)C1=C(C)C(S(=O)(=O)NC2(C(=O)[O-])CC(O)C2)=C(C)N1	REAL300017445997	0	43	-1.0	-41.36	355.03	0.13	-41.23
O=C([O-])C1(NS(=O)(=O)C2=C(F)C=CC=C2Br)CC(O)C1	REAL300017445998	0	30	-1.0	-57.43	270.36	0.87	-56.56
O=C([O-])C1([N-]S(=O)(=O)C2=C(F)C=CC=C2Br)CC(O)C1	REAL300017445998	1	29	-2.0	-129.37	280.75	1.22	-128.15
CC1=NC(C2=CC=C(S(=O)(=O)NC3(C(=O)[O-])CC(O)C3)S2)=CS1	REAL300017445999	0	36	-1.0	-53.13	336.31	0.71	-52.42
O=C([O-])C1(NS(=O)(=O)C2=CC=C(OCC3CCCCC3)C=C2)CC(O)C1	REAL300017446000	0	50	-1.0	-55.54	392.50	4.01	-51.53
CCC(CC)(NS(=O)(=O)CC1=CC=C(C)C(F)=C1)C(=O)[O-]	REAL300017449158	0	40	-1.0	-57.79	319.27	5.73	-52.06
CCC(CC)(NS(=O)(=O)C1=CC=C(CC#N)C=C1)C(=O)[O-]	REAL300017449159	0	38	-1.0	-41.74	307.42	4.85	-36.89
CCC(CC)(NS(=O)(=O)C1=CC(F)=C(F)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017449160	0	40	-1.0	-38.74	330.13	4.36	-34.38
CCC(CC)(NS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2)C(=O)[O-]	REAL300017449161	0	46	-1.0	-42.13	350.13	5.13	-37.00
CCC(CC)(NS(=O)(=O)N1CCC2(CCCCC2)CC1)C(=O)[O-]	REAL300017449162	0	52	-1.0	-38.23	348.71	5.96	-32.27
CCC(CC)(NS(=O)(=O)C1=CC=CC2=CC=C(C)N=C21)C(=O)[O-]	REAL300017449163	0	42	-1.0	-49.53	332.65	4.88	-44.65
CCC(CC)(NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449164	0	42	-1.0	-49.62	330.08	5.68	-43.94
CCC(CC)(NS(=O)(=O)C1=CN(C2CCOCC2)N=C1)C(=O)[O-]	REAL300017449165	0	45	-1.0	-55.33	343.64	2.51	-52.82
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC=C1OCCCOC)C(=O)[O-]	REAL300017449166	0	48	-1.0	-45.15	392.94	5.33	-39.82
CCCN1C=NC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C1	REAL300017449167	0	40	-1.0	-45.31	315.79	4.57	-40.74
CCC(CC)(NS(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017449168	0	35	-1.0	-35.09	313.74	4.94	-30.15
CCC(CC)([N-]S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017449168	1	34	-2.0	-117.36	319.42	5.29	-112.07
CCC(CC)(NS(=O)(=O)C1=C(C#N)SC=C1)C(=O)[O-]	REAL300017449169	0	32	-1.0	-38.07	277.83	3.32	-34.75
CCC(CC)(NS(=O)(=O)CC1CCC(F)CC1)C(=O)[O-]	REAL300017449170	0	43	-1.0	-40.84	315.42	4.88	-35.96
CCC(CC)(NS(=O)(=O)C1=CC=C(Cl)C(C)=C1)C(=O)[O-]	REAL300017449171	0	37	-1.0	-37.83	299.94	4.74	-33.09
CCC(CC)(NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1)C(=O)[O-]	REAL300017449172	0	40	-1.0	-47.76	312.58	4.61	-43.15
CCC(CC)(NS(=O)(=O)C1=CC=C(C2=NC(C)=CS2)C=C1)C(=O)[O-]	REAL300017449173	0	43	-1.0	-56.88	348.72	5.45	-51.43
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017449174	0	40	-1.0	-54.14	338.61	5.19	-48.95
CCC(CC)([N-]S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017449174	1	39	-2.0	-131.91	349.08	5.41	-126.50
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1F)C(=O)[O-]	REAL300017449175	0	43	-1.0	-63.00	344.22	5.41	-57.59
CCC(CC)(NS(=O)(=O)CC1=CC=CC(Br)=C1C)C(=O)[O-]	REAL300017449176	0	40	-1.0	-57.31	325.24	6.18	-51.13
CCC(CC)(NS(=O)(=O)CC1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017449177	0	37	-1.0	-56.65	312.47	5.51	-51.14
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1)C(=O)[O-]	REAL300017449178	0	34	-1.0	-35.60	301.93	4.72	-30.88
CCC(CC)(NS(=O)(=O)C1=CC(C)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017449179	0	41	-1.0	-49.31	319.90	1.03	-48.28
CCCCCCCCOC1=CC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C=C1	REAL300017449180	0	59	-1.0	-54.29	447.55	9.06	-45.23
CCC(CC)(NS(=O)(=O)C1=CC=C(C(C)(C)C(=O)OC)C=C1)C(=O)[O-]	REAL300017449181	0	49	-1.0	-56.49	375.81	6.51	-49.98
CCC1CCN(S(=O)(=O)NC(CC)(CC)C(=O)[O-])CC1	REAL300017449182	0	45	-1.0	-38.75	315.96	4.87	-33.88
CCC(CC)(NS(=O)(=O)CCC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017449183	0	40	-1.0	-38.66	319.04	5.35	-33.31
CCC(CC)(NS(=O)(=O)CCC1=CC=CC=C1F)C(=O)[O-]	REAL300017449184	0	40	-1.0	-43.10	318.20	5.32	-37.78
CCC(CC)(NS(=O)(=O)CCC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017449185	0	40	-1.0	-41.31	325.30	5.65	-35.66
CCC(CC)(NS(=O)(=O)C1=CC(Br)=C(F)C=C1OC)C(=O)[O-]	REAL300017449186	0	38	-1.0	-38.98	323.61	4.64	-34.34
CCC(CC)(NS(=O)(=O)C1=CC2=C(C=C1OC)CCCNC2=O)C(=O)[O-]	REAL300017449187	0	49	-1.0	-50.14	375.60	2.92	-47.22
CCC(CC)(NS(=O)(=O)C1=CC2=C(CCN(C(C)=O)C2)S1)C(=O)[O-]	REAL300017449188	0	45	-1.0	-42.39	357.29	4.31	-38.08
CCC(CC)(NS(=O)(=O)C1=C(C)C2=CC(C#N)=CC=C2S1)C(=O)[O-]	REAL300017449189	0	41	-1.0	-40.07	334.81	6.09	-33.98
CCC(CC)(NS(=O)(=O)N1CCC(OC)CC1)C(=O)[O-]	REAL300017449190	0	43	-1.0	-55.62	307.44	2.23	-53.39
CCC(CC)(NS(=O)(=O)CC1=CC(F)=CC=C1Br)C(=O)[O-]	REAL300017449191	0	37	-1.0	-55.74	314.47	5.57	-50.17
CCC(C)OC1=CC=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C1	REAL300017449192	0	47	-1.0	-54.95	358.32	5.79	-49.16
CCC(CC)(NS(=O)(=O)CC(C)CC(F)(F)F)C(=O)[O-]	REAL300017449193	0	39	-1.0	-58.85	304.56	4.45	-54.40
CCC(CC)(NS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1)C(=O)[O-]	REAL300017449194	0	41	-1.0	-57.30	327.29	5.68	-51.62
CCC(CC)(NS(=O)(=O)C1=CC(C2=NC(C)=CO2)=CC=C1C)C(=O)[O-]	REAL300017449195	0	46	-1.0	-62.87	354.92	3.75	-59.12
CCC(CC)(NS(=O)(=O)C1=CC=C(F)C=C1OC)C(=O)[O-]	REAL300017449196	0	38	-1.0	-55.84	297.38	3.96	-51.88
CCC(CC)(NS(=O)(=O)C1=CC(C)=C(C(=O)OC)O1)C(=O)[O-]	REAL300017449197	0	40	-1.0	-43.42	326.11	3.28	-40.14
CCC(CC)([N-]S(=O)(=O)C1=CC(C)=C(C(=O)OC)O1)C(=O)[O-]	REAL300017449197	1	39	-2.0	-124.68	330.88	3.71	-120.97
CCC1=NC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=CN1CC1CC1	REAL300017449198	0	47	-1.0	-54.85	365.68	6.10	-48.75
CCC(CC)(NS(=O)(=O)C1=CC=C2CN(C(C)=O)CC2=C1)C(=O)[O-]	REAL300017449199	0	45	-1.0	-44.93	347.85	4.10	-40.83
CCC(CC)(NS(=O)(=O)C1=CN=C(C2CC2)S1)C(=O)[O-]	REAL300017449200	0	37	-1.0	-52.39	305.80	3.59	-48.80
CCC(CC)(NS(=O)(=O)C1=CN=C2NC=C(Br)C=C12)C(=O)[O-]	REAL300017449201	0	37	-1.0	-65.08	317.07	3.84	-61.24
CCCOC1=CC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C=C1C(C)C	REAL300017449202	0	53	-1.0	-56.45	394.20	6.99	-49.46
CCC(CC)(NS(=O)(=O)C1=CC=C(C)C([N+](=O)[O-])=C1C)C(=O)[O-]	REAL300017449203	0	42	-1.0	-40.92	329.57	6.14	-34.78
CCC(CC)(NS(=O)(=O)C1=C(C2CC2)C=NN1C)C(=O)[O-]	REAL300017449204	0	41	-1.0	-53.25	310.82	4.04	-49.21
CCC(CC)(NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1)C(=O)[O-]	REAL300017449205	0	47	-1.0	-41.67	367.12	6.16	-35.51
CCC(CC)(NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1)C(=O)[O-]	REAL300017449206	0	48	-1.0	-42.12	383.18	7.02	-35.10
CCC(CC)(NS(=O)(=O)CC(OC)C1=CC=C(F)C=C1)C(=O)[O-]	REAL300017449207	0	44	-1.0	-39.84	349.03	4.97	-34.87
CCC(CC)(NS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2)C(=O)[O-]	REAL300017449208	0	46	-1.0	-58.04	346.80	5.38	-52.66
CCC(CC)(NS(=O)(=O)C1=CC=C(NC(=O)OC)C(Cl)=C1)C(=O)[O-]	REAL300017449209	0	42	-1.0	-53.64	349.90	3.00	-50.64
CCC(CC)(NS(=O)(=O)C1=CC=CC2=C(C(=O)OC)C=CC=C12)C(=O)[O-]	REAL300017449210	0	46	-1.0	-48.36	363.45	6.95	-41.41
CCC(CC)(NS(=O)(=O)C1=CC=C(NC(=O)OC)C(C)=C1)C(=O)[O-]	REAL300017449211	0	45	-1.0	-60.02	352.42	3.18	-56.84
CCC(CC)(NS(=O)(=O)CC1(C(F)F)CCCC1)C(=O)[O-]	REAL300017449212	0	43	-1.0	-42.71	314.15	5.13	-37.58
CCOC1(CS(=O)(=O)NC(CC)(CC)C(=O)[O-])CCOCC1	REAL300017449213	0	48	-1.0	-59.56	343.38	2.91	-56.65
CCOC(CS(=O)(=O)NC(CC)(CC)C(=O)[O-])C1CC1	REAL300017449214	0	44	-1.0	-40.44	331.80	4.24	-36.20
CCC(CC)(NS(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017449215	0	40	-1.0	-54.41	328.29	4.75	-49.66
CCC(CC)([N-]S(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017449215	1	39	-2.0	-130.91	338.76	4.96	-125.95
CCC(CC)(NS(=O)(=O)C1=CC2=C(C=C1Cl)N(C(C)=O)CC2)C(=O)[O-]	REAL300017449216	0	45	-1.0	-60.53	355.72	5.61	-54.92
CCC(CC)(NS(=O)(=O)C1=CC(C(F)(F)F)=NN1C)C(=O)[O-]	REAL300017449217	0	37	-1.0	-48.00	308.82	2.70	-45.30
CCC(CC)(NS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017449218	0	45	-1.0	-59.85	363.60	8.07	-51.78
CCC(CC)(NS(=O)(=O)C1=CC(F)=C(Br)C=C1C)C(=O)[O-]	REAL300017449219	0	37	-1.0	-54.75	303.67	5.38	-49.37
CCC(CC)(NS(=O)(=O)C1=CC=CC(C)=C1Br)C(=O)[O-]	REAL300017449220	0	37	-1.0	-56.81	297.60	5.27	-51.54
CCC(CC)(NS(=O)(=O)C1=CC=CC(F)=C1C(=O)OC)C(=O)[O-]	REAL300017449221	0	40	-1.0	-59.52	319.72	5.19	-54.33
CCC(CC)(NS(=O)(=O)C1=CN(C2CCOC2)N=C1)C(=O)[O-]	REAL300017449222	0	42	-1.0	-40.66	323.83	1.29	-39.37
CCC(CC)(NS(=O)(=O)C1=CC(Br)=CC(OC)=C1)C(=O)[O-]	REAL300017449223	0	38	-1.0	-39.99	315.20	3.55	-36.44
CCC(CC)(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(OC)=C1)C(=O)[O-]	REAL300017449224	0	40	-1.0	-39.09	319.99	4.38	-34.71
CCC(CC)(NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C)C(=O)[O-]	REAL300017449225	0	40	-1.0	-43.56	328.29	5.94	-37.62
CCC(CC)(NS(=O)(=O)C1=CN(CCOC)N=C1)C(=O)[O-]	REAL300017449226	0	41	-1.0	-41.00	325.58	1.16	-39.84
CCC(CC)(NS(=O)(=O)C1=C(C)N(CC2CC2)N=C1C)C(=O)[O-]	REAL300017449227	0	47	-1.0	-51.81	353.56	5.17	-46.64
CCC(CC)(NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1)C(=O)[O-]	REAL300017449228	0	41	-1.0	-59.78	331.57	4.68	-55.10
CCC(CC)(NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1)C(=O)[O-]	REAL300017449229	0	42	-1.0	-58.86	342.15	6.48	-52.38
CCC(CC)(NS(=O)(=O)C1=CC=C(F)C(Br)=C1)C(=O)[O-]	REAL300017449230	0	34	-1.0	-49.31	294.43	4.87	-44.44
CCC(CC)(NS(=O)(=O)CC1=CC=C(F)C=C1F)C(=O)[O-]	REAL300017449231	0	37	-1.0	-60.07	304.28	5.12	-54.95
CCC(CC)(NS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1)C(=O)[O-]	REAL300017449232	0	41	-1.0	-52.59	329.81	1.54	-51.05
CCN1C(=O)OC2=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=CC=C21	REAL300017449233	0	43	-1.0	-43.00	340.39	4.59	-38.41
CCC(CC)(NS(=O)(=O)C1=CC=CC(Br)=C1C)C(=O)[O-]	REAL300017449234	0	37	-1.0	-53.50	294.93	5.26	-48.24
CCC(CC)(NS(=O)(=O)C1=CC=CC=C1COC)C(=O)[O-]	REAL300017449235	0	41	-1.0	-42.86	318.20	4.14	-38.72
CCC(CC)(NS(=O)(=O)C1=CC=C(Br)C(OC)=C1)C(=O)[O-]	REAL300017449236	0	38	-1.0	-39.06	315.62	3.64	-35.42
CCC(CC)(NS(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017449237	0	37	-1.0	-62.27	333.76	1.29	-60.98
CCC(CC)(NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1)C(=O)[O-]	REAL300017449238	0	37	-1.0	-53.18	310.46	3.03	-50.15
CCC(CC)(NS(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1)C(=O)[O-]	REAL300017449239	0	45	-1.0	-42.26	341.88	4.88	-37.38
CCC(CC)(NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1)C(=O)[O-]	REAL300017449240	0	42	-1.0	-38.18	342.00	0.42	-37.76
CCC(CC)(NS(=O)(=O)C1=CC=C(NS(=O)(=O)CC)C(F)=C1)C(=O)[O-]	REAL300017449241	0	45	-1.0	-56.37	366.77	1.69	-54.68
CCC(=O)NCC1=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=CC=C1OC	REAL300017449242	0	51	-1.0	-61.16	397.62	3.21	-57.95
CCC1=CC=C(CS(=O)(=O)NC(CC)(CC)C(=O)[O-])C=C1	REAL300017449243	0	43	-1.0	-41.42	334.02	5.93	-35.49
CCC(CC)(NS(=O)(=O)C1=CC(OC)=CC=C1Br)C(=O)[O-]	REAL300017449244	0	38	-1.0	-59.03	309.81	3.98	-55.05
CCC(CC)(NS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1)C(=O)[O-]	REAL300017449245	0	49	-1.0	-42.66	379.46	4.12	-38.54
CCC(CC)(NS(=O)(=O)C1=CC=CC(S(=O)(=O)CC)=C1)C(=O)[O-]	REAL300017449246	0	43	-1.0	-66.99	344.93	2.36	-64.63
CCC(CC)(NS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1)C(=O)[O-]	REAL300017449247	0	36	-1.0	-52.12	311.62	3.91	-48.21
CCC(CC)(NS(=O)(=O)C1=CC=C(Br)C(C(C)=O)=C1)C(=O)[O-]	REAL300017449248	0	39	-1.0	-50.30	324.33	5.10	-45.20
CCC(CC)(NS(=O)(=O)C1=CC(C(C)=O)=CC=C1Cl)C(=O)[O-]	REAL300017449249	0	39	-1.0	-68.51	318.55	4.95	-63.56
CCC(CC)(NS(=O)(=O)C1=CC(Br)=CC(C#N)=C1)C(=O)[O-]	REAL300017449250	0	35	-1.0	-34.46	306.19	4.58	-29.88
CCOC1=CC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C=C1Br	REAL300017449251	0	41	-1.0	-39.74	337.47	4.56	-35.18
CCC(CC)(NS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017449252	0	48	-1.0	-61.53	385.92	3.73	-57.80
CCC(CC)(NS(=O)(=O)CC1=C(F)C=CC=C1F)C(=O)[O-]	REAL300017449253	0	37	-1.0	-61.28	303.05	5.10	-56.18
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C1	REAL300017449254	0	47	-1.0	-56.51	374.39	5.57	-50.94
CCC(CC)(NS(=O)(=O)N1CCOC(C)(C)C1)C(=O)[O-]	REAL300017449255	0	43	-1.0	-55.09	305.43	2.78	-52.31
CCC(CC)(NS(=O)(=O)C1=CC(C)=C(OC)C(C)=C1)C(=O)[O-]	REAL300017449256	0	44	-1.0	-42.67	338.63	4.60	-38.07
CCC(CC)(NS(=O)(=O)C1=CC=C(OCCC(C)C)C=C1)C(=O)[O-]	REAL300017449257	0	50	-1.0	-40.69	377.03	6.00	-34.69
CCC(CC)(NS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1)C(=O)[O-]	REAL300017449258	0	48	-1.0	-40.71	359.47	5.87	-34.84
CCC(CC)(NS(=O)(=O)C1=CC=C(OCC(C)C)C=C1)C(=O)[O-]	REAL300017449259	0	47	-1.0	-54.42	360.16	5.86	-48.56
CCCOC1=CC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C=C1	REAL300017449260	0	44	-1.0	-54.39	340.06	5.16	-49.23
CCC(CC)(NS(=O)(=O)C1=CC=C(OC)C(Cl)=C1)C(=O)[O-]	REAL300017449261	0	38	-1.0	-39.52	309.98	3.49	-36.03
CCC(CC)(NS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1)C(=O)[O-]	REAL300017449262	0	38	-1.0	-53.57	322.37	4.31	-49.26
CCC(CC)(NS(=O)(=O)C1=CC=C(OC)C(C)=C1)C(=O)[O-]	REAL300017449263	0	41	-1.0	-41.46	315.28	3.72	-37.74
CCC(CC)(NS(=O)(=O)C1=CC=C(OC(C)C)C(C)=C1)C(=O)[O-]	REAL300017449264	0	47	-1.0	-54.21	358.32	5.81	-48.40
CCC(CC)(NS(=O)(=O)C1=CC=C(OC)C=C1C)C(=O)[O-]	REAL300017449265	0	41	-1.0	-42.79	315.69	3.92	-38.87
CCC(CC)(NS(=O)(=O)C1=CC=C(OCCOC)C=C1)C(=O)[O-]	REAL300017449266	0	45	-1.0	-56.92	352.18	3.63	-53.29
CCC(CC)(NS(=O)(=O)C1=CC=C(OCCOC)C(C)=C1)C(=O)[O-]	REAL300017449267	0	48	-1.0	-44.70	369.52	3.87	-40.83
CCC(CC)(NS(=O)(=O)CC1=CC=CC=C1F)C(=O)[O-]	REAL300017449268	0	37	-1.0	-44.61	295.74	4.58	-40.03
C=CCNC(=O)C1=CC=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C1	REAL300017449269	0	45	-1.0	-46.24	355.16	3.30	-42.94
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1)C(=O)[O-]	REAL300017449270	0	49	-1.0	-57.40	374.30	3.60	-53.80
CCC(CC)(NS(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1)C(=O)[O-]	REAL300017449271	0	44	-1.0	-60.44	340.39	3.95	-56.49
CCC(CC)(NS(=O)(=O)C1=CC=C(C)C=C1Br)C(=O)[O-]	REAL300017449272	0	37	-1.0	-40.10	307.73	5.09	-35.01
CCC(CC)(NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl)C(=O)[O-]	REAL300017449273	0	40	-1.0	-41.02	343.97	1.80	-39.22
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017449274	0	40	-1.0	-42.61	329.02	5.92	-36.69
CCC(CC)(NS(=O)(=O)C1=CC=C(C#N)C(Cl)=C1)C(=O)[O-]	REAL300017449275	0	35	-1.0	-34.78	300.67	4.43	-30.35
CCC(CC)(NS(=O)(=O)C1=CC=C(Br)C=C1C)C(=O)[O-]	REAL300017449276	0	37	-1.0	-41.82	311.23	5.59	-36.23
CCC(CC)(NS(=O)(=O)C1=C([N+](=O)[O-])C=CC(C)=C1C)C(=O)[O-]	REAL300017449277	0	42	-1.0	-44.20	314.72	6.23	-37.97
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1Cl)C(=O)[O-]	REAL300017449278	0	40	-1.0	-43.17	338.02	4.93	-38.24
CCC(CC)(NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1C)C(=O)[O-]	REAL300017449279	0	43	-1.0	-47.08	349.89	2.46	-44.62
CCC(CC)(NS(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F)C(=O)[O-]	REAL300017449280	0	38	-1.0	-52.37	305.85	5.76	-46.61
CCC(CC)(NS(=O)(=O)C1=CC=C(Cl)C(C#N)=C1)C(=O)[O-]	REAL300017449281	0	35	-1.0	-54.14	302.84	4.86	-49.28
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C=C1	REAL300017449282	0	50	-1.0	-54.09	378.51	5.70	-48.39
CCC(CC)(NS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1)C(=O)[O-]	REAL300017449283	0	46	-1.0	-57.25	371.47	1.82	-55.43
CCC(CC)(NS(=O)(=O)C1=CC=C(S(=O)(=O)NC)C=C1)C(=O)[O-]	REAL300017449284	0	42	-1.0	-45.77	341.77	-0.16	-45.93
CCC(CC)(NS(=O)(=O)C1=CC=C(CCNC(C)=O)S1)C(=O)[O-]	REAL300017449285	0	44	-1.0	-63.87	362.25	2.99	-60.88
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)OC)O1)C(=O)[O-]	REAL300017449286	0	37	-1.0	-42.50	308.26	2.70	-39.80
CCC(CC)([N-]S(=O)(=O)C1=CC=C(C(=O)OC)O1)C(=O)[O-]	REAL300017449286	1	36	-2.0	-123.05	313.58	3.02	-120.03
CCC(CC)(NS(=O)(=O)C1=C(C)N=C(C)S1)C(=O)[O-]	REAL300017449287	0	36	-1.0	-52.90	292.06	2.60	-50.30
CCC(CC)([N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449288	0	35	-2.0	-141.77	296.03	5.70	-136.07
CCC(CC)(NS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449288	1	36	-1.0	-64.75	291.97	5.87	-58.88
CCC(CC)(NS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1)C(=O)[O-]	REAL300017449289	0	37	-1.0	-56.36	325.79	6.03	-50.33
CCOC(=O)C1=C(C)C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C(C)N1	REAL300017449290	0	47	-1.0	-50.89	362.38	4.59	-46.30
CCC(CC)(NS(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017449291	0	34	-1.0	-59.33	287.93	5.00	-54.33
CCC(CC)([N-]S(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017449291	1	33	-2.0	-133.36	293.44	5.16	-128.20
CCC(CC)(NS(=O)(=O)C1=CC=C(C2=CSC(C)=N2)S1)C(=O)[O-]	REAL300017449292	0	40	-1.0	-43.52	345.46	4.34	-39.18
CCC(CC)(NS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1)C(=O)[O-]	REAL300017449293	0	54	-1.0	-40.71	399.75	7.29	-33.42
CCC(CC)(NS(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1)C(=O)[O-]	REAL300017449294	0	44	-1.0	-58.30	363.86	3.63	-54.67
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1C)C(=O)[O-]	REAL300017449295	0	43	-1.0	-66.47	332.00	5.30	-61.17
CCC(CC)(NS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449296	0	36	-1.0	-54.73	296.97	5.83	-48.90
CCC(CC)(NS(=O)(=O)C1=CC(OC)=C(OC)C=C1F)C(=O)[O-]	REAL300017449297	0	42	-1.0	-43.95	331.86	3.25	-40.70
CCC(CC)(NS(=O)(=O)C1=CC(OC)=C(OC)C=C1C)C(=O)[O-]	REAL300017449298	0	45	-1.0	-59.25	335.04	3.84	-55.41
CCC(CC)([N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449299	0	35	-2.0	-132.18	321.67	7.22	-124.96
CCC(CC)(NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449299	1	36	-1.0	-52.76	306.74	6.36	-46.40
CCC(CC)(NS(=O)(=O)C1=CC(C)=CC2=CC=CN=C21)C(=O)[O-]	REAL300017449300	0	42	-1.0	-64.97	327.37	5.62	-59.35
CCC(CC)(NS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21)C(=O)[O-]	REAL300017449301	0	37	-1.0	-59.42	307.90	4.83	-54.59
CCC(CC)(NS(=O)(=O)C1=CN(C)C(C(N)=O)=C1)C(=O)[O-]	REAL300017449302	0	39	-1.0	-55.87	308.78	0.06	-55.81
CCC(CC)(NS(=O)(=O)C1=CC=C(Cl)C=C1C)C(=O)[O-]	REAL300017449303	0	37	-1.0	-41.80	306.71	5.49	-36.31
CCOC(=O)C1CCCN1S(=O)(=O)NC(CC)(CC)C(=O)[O-]	REAL300017449304	0	45	-1.0	-59.37	331.66	4.48	-54.89
CCC(CC)(NS(=O)(=O)C1=CN(C)C(C(=O)NC)=C1)C(=O)[O-]	REAL300017449305	0	42	-1.0	-42.97	328.36	1.20	-41.77
CCC(CC)(NS(=O)(=O)C1=C(C)C=C(OC)C=C1C)C(=O)[O-]	REAL300017449306	0	44	-1.0	-53.61	318.13	4.59	-49.02
CCC(CC)(NS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2)C(=O)[O-]	REAL300017449307	0	42	-1.0	-41.65	340.74	3.67	-37.98
CCC(CC)(NS(=O)(=O)CC1=CC=C(C(=O)OC)C=C1)C(=O)[O-]	REAL300017449308	0	43	-1.0	-59.35	347.22	5.70	-53.65
CCC(CC)(NS(=O)(=O)N1CCC(C(=O)OC)CC1)C(=O)[O-]	REAL300017449309	0	45	-1.0	-58.03	333.46	3.83	-54.20
CCC(CC)(NS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1)C(=O)[O-]	REAL300017449310	0	45	-1.0	-57.07	342.06	4.19	-52.88
CCC(CC)(NS(=O)(=O)CC1=CC=CC(C(=O)OC)=C1)C(=O)[O-]	REAL300017449311	0	43	-1.0	-45.58	345.26	5.21	-40.37
CCOC(=O)C1=CC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])O1	REAL300017449312	0	40	-1.0	-42.74	330.12	3.62	-39.12
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]C(CC)(CC)C(=O)[O-])O1	REAL300017449312	1	39	-2.0	-118.75	335.22	3.93	-114.82
CCC(CC)(NS(=O)(=O)C1=CC=C(OCCC(=O)OC)C=C1)C(=O)[O-]	REAL300017449313	0	47	-1.0	-56.84	374.02	5.21	-51.63
CCC(CC)(NS(=O)(=O)C1=CC(C)=C(OC)C=C1C)C(=O)[O-]	REAL300017449314	0	44	-1.0	-58.07	326.23	4.77	-53.30
CCC(CC)(NS(=O)(=O)C1=CC=C2COC(=O)C2=C1)C(=O)[O-]	REAL300017449315	0	38	-1.0	-66.35	306.26	4.50	-61.85
CCOC(=O)CCCS(=O)(=O)NC(CC)(CC)C(=O)[O-]	REAL300017449316	0	42	-1.0	-63.95	331.33	4.54	-59.41
CCC(CC)(NS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017449317	0	37	-1.0	-55.63	298.58	6.15	-49.48
CCC(CC)([N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017449317	1	36	-2.0	-126.25	309.55	6.23	-120.02
CCC(CC)(NS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449318	0	36	-1.0	-54.38	301.54	5.93	-48.45
CCC(CC)([N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449318	1	35	-2.0	-123.48	309.21	6.14	-117.34
CCC(CC)(NS(=O)(=O)C1=C(C)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449319	0	39	-1.0	-42.90	293.89	5.87	-37.03
CCC(CC)(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br)C(=O)[O-]	REAL300017449320	0	36	-1.0	-34.67	313.80	5.28	-29.39
CCC(CC)(NS(=O)(=O)C1=C(Br)C=CS1)C(=O)[O-]	REAL300017449321	0	31	-1.0	-43.96	279.57	3.79	-40.17
CCC(CC)([N-]S(=O)(=O)C1=C(Br)C=CS1)C(=O)[O-]	REAL300017449321	1	30	-2.0	-124.72	286.92	3.57	-121.15
CCC(CC)(NS(=O)(=O)C1=CC=CC2=C1COC2=O)C(=O)[O-]	REAL300017449322	0	38	-1.0	-41.76	310.62	4.43	-37.33
CCC(CC)(NS(=O)(=O)C1=C(C)C=CC2=NC=CC=C21)C(=O)[O-]	REAL300017449323	0	42	-1.0	-53.33	315.65	5.30	-48.03
CCC(CC)(NS(=O)(=O)CC1=CC=C(Cl)N=C1)C(=O)[O-]	REAL300017449324	0	36	-1.0	-37.40	302.16	3.19	-34.21
CCC(CC)(NS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2)C(=O)[O-]	REAL300017449325	0	42	-1.0	-41.68	332.98	3.22	-38.46
CCC(CC)(NS(=O)(=O)C1=CC(Br)=CN=C1Cl)C(=O)[O-]	REAL300017449326	0	33	-1.0	-49.69	292.87	3.21	-46.48
CCC(CC)([N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl)C(=O)[O-]	REAL300017449326	1	32	-2.0	-117.10	303.52	3.36	-113.74
CCC(CC)(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F)C(=O)[O-]	REAL300017449327	0	36	-1.0	-36.11	301.37	4.71	-31.40
CCC(CC)(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017449328	0	36	-1.0	-47.12	310.98	5.18	-41.94
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)NC(CC)(CC)C(=O)[O-]	REAL300017449329	0	43	-1.0	-45.27	331.76	2.38	-42.89
CCN1C=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017449330	0	39	-1.0	-53.41	312.23	4.28	-49.13
CCN1C=C(S(=O)(=O)[N-]C(CC)(CC)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017449330	1	38	-2.0	-132.18	322.30	4.82	-127.36
CCC(CC)(NS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449331	0	36	-1.0	-44.89	301.93	5.47	-39.42
CCC(CC)([N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449331	1	35	-2.0	-138.42	307.22	5.54	-132.88
CCC(CC)(NS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017449332	0	36	-1.0	-49.14	297.45	4.68	-44.46
CCC(CC)(NS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1)C(=O)[O-]	REAL300017449333	0	41	-1.0	-39.13	336.11	4.36	-34.77
CCC(CC)(NS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449334	0	36	-1.0	-56.97	303.57	5.98	-50.99
CCC(CC)([N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449334	1	35	-2.0	-128.81	307.82	6.21	-122.60
CCC(CC)(NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017449335	0	48	-1.0	-42.01	376.44	6.95	-35.06
CCC(CC)(NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F)C(=O)[O-]	REAL300017449336	0	42	-1.0	-60.00	341.89	0.78	-59.22
CCC(CC)(NS(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F)C(=O)[O-]	REAL300017449336	1	41	-2.0	-110.68	343.48	0.84	-109.84
CCC(=O)C1=CC=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C1	REAL300017449337	0	42	-1.0	-45.24	327.47	4.90	-40.34
CCOC(=O)N1CCN(S(=O)(=O)NC(CC)(CC)C(=O)[O-])CC1	REAL300017449338	0	47	-1.0	-55.26	342.71	2.67	-52.59
CCC(CC)(NS(=O)(=O)C1=C(OC)C=CC2=NC(Cl)=CC=C21)C(=O)[O-]	REAL300017449339	0	43	-1.0	-56.07	346.43	5.27	-50.80
CCC(CC)(NS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017449340	0	44	-1.0	-42.67	351.80	5.11	-37.56
CCC(CC)(NS(=O)(=O)C1=CN=C2NC=CC=C12)C(=O)[O-]	REAL300017449341	0	37	-1.0	-71.85	295.80	3.25	-68.60
CCC(CC)(NS(=O)(=O)N(CCC(C)C)CCC(C)C)C(=O)[O-]	REAL300017449342	0	56	-1.0	-57.40	396.96	7.39	-50.01
CCC(CC)(NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017449343	0	42	-1.0	-44.43	342.10	0.30	-44.13
CCC(CC)(NS(=O)(=O)CC1=CC=CC(F)=C1)C(=O)[O-]	REAL300017449344	0	37	-1.0	-40.25	296.86	4.62	-35.63
CCC(CC)(NS(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017449345	0	40	-1.0	-64.54	332.44	1.73	-62.81
CCOC1=CC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C2=CC=CC=C12	REAL300017449346	0	47	-1.0	-46.05	360.09	6.42	-39.63
CCOC1=CC=C(C)C=C1S(=O)(=O)NC(CC)(CC)C(=O)[O-]	REAL300017449347	0	44	-1.0	-61.74	334.63	5.46	-56.28
CCC(CC)(NS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1)C(=O)[O-]	REAL300017449348	0	39	-1.0	-62.38	314.87	4.23	-58.15
CCC(CC)(NS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017449349	0	41	-1.0	-45.79	326.49	4.65	-41.14
CCC(CC)(NS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017449350	0	36	-1.0	-39.26	310.09	4.80	-34.46
CCC(CC)(NS(=O)(=O)C1=CC=CC(F)=C1C#N)C(=O)[O-]	REAL300017449351	0	35	-1.0	-56.50	287.33	4.21	-52.29
CCOCCOC1=CC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C=C1	REAL300017449352	0	48	-1.0	-56.81	374.04	4.59	-52.22
CCCCCOC1=CC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C=C1	REAL300017449353	0	50	-1.0	-40.57	380.96	6.26	-34.31
CCC(CC)(NS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449354	0	36	-1.0	-58.22	299.62	6.37	-51.85
CCC(CC)([N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449354	1	35	-2.0	-138.13	304.18	6.24	-131.89
CCC(CC)(NS(=O)(=O)C1=CC=C(F)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017449355	0	40	-1.0	-51.49	326.74	4.81	-46.68
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)OC)=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017449356	0	40	-1.0	-51.75	343.69	5.59	-46.16
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1OC)C(=O)[O-]	REAL300017449357	0	44	-1.0	-48.41	354.08	4.50	-43.91
CCC(CC)(NS(=O)(=O)C1=CC=C(CC(=O)OC)S1)C(=O)[O-]	REAL300017449358	0	40	-1.0	-42.47	335.38	4.39	-38.08
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)OC)=CS1)C(=O)[O-]	REAL300017449359	0	37	-1.0	-40.16	312.18	3.38	-36.78
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1C)C(=O)[O-]	REAL300017449360	0	46	-1.0	-65.95	349.96	5.82	-60.13
CCC(CC)(NS(=O)(=O)C1=CC=C(Cl)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017449361	0	40	-1.0	-50.83	334.72	5.18	-45.65
CCC(CC)(NS(=O)(=O)C1=CC=C(C)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017449362	0	43	-1.0	-41.70	336.17	4.85	-36.85
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1F)C(=O)[O-]	REAL300017449363	0	40	-1.0	-63.84	324.23	4.77	-59.07
CCC(CC)(NS(=O)(=O)C1=CC=CC2=C1CCCC2)C(=O)[O-]	REAL300017449364	0	44	-1.0	-58.36	317.34	6.47	-51.89
CCC(CC)(NS(=O)(=O)CC1=CC=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017449365	0	40	-1.0	-44.45	315.58	5.62	-38.83
CCC(CC)(NS(=O)(=O)C1=CN=CC(Br)=C1)C(=O)[O-]	REAL300017449366	0	33	-1.0	-37.54	280.86	2.40	-35.14
CCC(CC)(NS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1)C(=O)[O-]	REAL300017449367	0	38	-1.0	-37.71	321.60	5.14	-32.57
CCC(CC)(NS(=O)(=O)C1=CC=C2COCC2=C1)C(=O)[O-]	REAL300017449368	0	39	-1.0	-39.88	300.41	2.93	-36.95
CCC(CC)(NS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1)C(=O)[O-]	REAL300017449369	0	39	-1.0	-49.92	317.18	-0.57	-50.49
CCC(CC)(NS(=O)(=O)C1=CC=C2N=C(C(C)(C)C)SC2=C1)C(=O)[O-]	REAL300017449370	0	48	-1.0	-53.92	379.69	6.14	-47.78
CCC(CC)(NS(=O)(=O)CC1(CC(=O)OC)CC1)C(=O)[O-]	REAL300017449371	0	43	-1.0	-46.10	331.32	4.32	-41.78
CCC(CC)(NS(=O)(=O)C1=CC=C(Cl)N=C1C(=O)OC)C(=O)[O-]	REAL300017449372	0	39	-1.0	-52.92	317.84	3.92	-49.00
CCC(CC)(NS(=O)(=O)C1=CC(C)=C(F)C=C1F)C(=O)[O-]	REAL300017449373	0	37	-1.0	-51.33	298.71	4.95	-46.38
CCC(CC)(NS(=O)(=O)C1=CC(Br)=C(C)C=C1OC)C(=O)[O-]	REAL300017449374	0	41	-1.0	-60.80	331.39	5.04	-55.76
CCC(CC)(NS(=O)(=O)C1=CC=C2C(=C1)C=NN2C(C)C)C(=O)[O-]	REAL300017449375	0	46	-1.0	-42.77	355.17	5.16	-37.61
CCCCCCN1C=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C(=O)NC1=O	REAL300017449376	0	52	-1.0	-52.29	398.27	4.65	-47.64
CCCCCCN1C=C(S(=O)(=O)[N-]C(CC)(CC)C(=O)[O-])C(=O)NC1=O	REAL300017449376	1	51	-2.0	-134.30	409.67	4.97	-129.33
CCC(CC)(NS(=O)(=O)C1=CC=C(N2C=C(C)C=N2)C(F)=C1)C(=O)[O-]	REAL300017449377	0	44	-1.0	-60.37	351.21	6.08	-54.29
CCC(CC)(NS(=O)(=O)C1=C(OC)C=C(C(=O)OC)S1)C(=O)[O-]	REAL300017449378	0	41	-1.0	-59.65	344.18	3.30	-56.35
CCC(CC)(NS(=O)(=O)CCNS(=O)(=O)CC)C(=O)[O-]	REAL300017449379	0	41	-1.0	-44.65	331.22	-1.47	-46.12
CCC(CC)(NS(=O)(=O)C1=CC(F)=C(C)C=C1F)C(=O)[O-]	REAL300017449380	0	37	-1.0	-40.97	299.89	4.75	-36.22
CCC(CC)(NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1Cl)C(=O)[O-]	REAL300017449381	0	39	-1.0	-58.70	321.13	5.67	-53.03
CCC(CC)(NS(=O)(=O)C1=CC=C(Br)O1)C(=O)[O-]	REAL300017449382	0	31	-1.0	-39.76	273.12	2.60	-37.16
CCC(CC)([N-]S(=O)(=O)C1=CC=C(Br)O1)C(=O)[O-]	REAL300017449382	1	30	-2.0	-118.79	278.20	2.94	-115.85
CCC(CC)(NS(=O)(=O)C1=C(C)C2=CC(F)=CC=C2O1)C(=O)[O-]	REAL300017449383	0	40	-1.0	-54.20	322.92	5.65	-48.55
CCC(CC)(NS(=O)(=O)C1=C(Cl)SC(Br)=C1)C(=O)[O-]	REAL300017449384	0	31	-1.0	-51.84	290.56	4.32	-47.52
CCC(CC)([N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1)C(=O)[O-]	REAL300017449384	1	30	-2.0	-115.94	301.28	4.50	-111.44
CCC(CC)(NS(=O)(=O)C1=CC2=CC(F)=CC=C2S1)C(=O)[O-]	REAL300017449385	0	37	-1.0	-53.38	311.79	5.60	-47.78
CCC(CC)(NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1)C(=O)[O-]	REAL300017449386	0	37	-1.0	-53.27	322.11	6.04	-47.23
CCC(CC)(NS(=O)(=O)C1=C(C)SC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017449387	0	40	-1.0	-39.80	329.71	6.33	-33.47
CCC(CC)(NS(=O)(=O)C1=CSC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017449388	0	37	-1.0	-41.83	328.12	5.78	-36.05
CCC(CC)(NS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21)C(=O)[O-]	REAL300017449389	0	40	-1.0	-43.28	315.96	6.56	-36.72
CCC(CC)(NS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017449390	0	40	-1.0	-45.50	329.92	6.88	-38.62
CCC(CC)(NS(=O)(=O)C1=CN(C)C(C(=O)NCC(F)(F)F)=C1)C(=O)[O-]	REAL300017449391	0	45	-1.0	-57.01	371.24	3.05	-53.96
CCOC(=O)C1=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=CN1C	REAL300017449392	0	44	-1.0	-62.22	349.52	5.11	-57.11
CCOC(=O)C1CC2=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=CC=C2O1	REAL300017449393	0	48	-1.0	-56.87	380.01	6.30	-50.57
CCC(CC)(NS(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1)C(=O)[O-]	REAL300017449394	0	40	-1.0	-40.47	329.52	1.17	-39.30
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O)C(=O)[O-]	REAL300017449395	0	43	-1.0	-68.84	352.23	3.72	-65.12
CCC(CC)(NS(=O)(=O)C1=CC=C(OCC2=NC=NN2C)C=C1)C(=O)[O-]	REAL300017449396	0	47	-1.0	-45.00	372.60	5.24	-39.76
CCC(CC)(NS(=O)(=O)C1=C(C)C2=C(F)C=CC=C2S1)C(=O)[O-]	REAL300017449397	0	40	-1.0	-48.77	327.24	6.25	-42.52
CCC(CC)(NS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1)C(=O)[O-]	REAL300017449398	0	45	-1.0	-43.27	367.38	0.85	-42.42
CCC(CC)([N-]S(=O)(=O)C1=C(F)C=C(C#N)C=C1F)C(=O)[O-]	REAL300017449399	0	34	-2.0	-124.11	302.74	4.99	-119.12
CCC(CC)(NS(=O)(=O)C1=C(F)C=C(C#N)C=C1F)C(=O)[O-]	REAL300017449399	1	35	-1.0	-55.86	291.60	4.62	-51.24
CCC(CC)(NS(=O)(=O)C1=CC=C(C)C(N(C)C)=C1)C(=O)[O-]	REAL300017449400	0	45	-1.0	-54.20	341.19	4.70	-49.50
CCC(CC)(NS(=O)(=O)C1=CN=C(Cl)N1C)C(=O)[O-]	REAL300017449401	0	34	-1.0	-45.47	274.10	3.12	-42.35
CCC(CC)(NS(=O)(=O)C1=CC([N+](=O)[O-])=C(Cl)C=C1C)C(=O)[O-]	REAL300017449402	0	39	-1.0	-38.81	321.70	5.61	-33.20
CCC(CC)(NS(=O)(=O)C1=CC=C(SC)C(Cl)=C1)C(=O)[O-]	REAL300017449403	0	38	-1.0	-51.71	322.59	5.59	-46.12
CCC(CC)(NS(=O)(=O)C1=CN(C)C(Cl)=N1)C(=O)[O-]	REAL300017449404	0	34	-1.0	-44.95	288.65	2.63	-42.32
CCC(CC)(NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N)C(=O)[O-]	REAL300017449405	0	37	-1.0	-41.58	310.17	4.55	-37.03
CCC(CC)(NS(=O)(=O)CCC(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017449406	0	46	-1.0	-56.26	369.75	6.81	-49.45
CCC(CC)(NS(=O)(=O)C1=CC(N(C)C)=CC=C1Br)C(=O)[O-]	REAL300017449407	0	42	-1.0	-42.37	337.80	4.81	-37.56
CCC(CC)(NS(=O)(=O)C1=CN2N=C(C)C(Cl)=C2N=C1)C(=O)[O-]	REAL300017449408	0	39	-1.0	-43.24	330.86	3.64	-39.60
CCC(CC)(NS(=O)(=O)C1=CC=C(Cl)C=C1C(=O)OC)C(=O)[O-]	REAL300017449409	0	40	-1.0	-57.47	322.49	5.87	-51.60
CCC1=NN(C)C(CC)=C1S(=O)(=O)NC(CC)(CC)C(=O)[O-]	REAL300017449410	0	46	-1.0	-51.91	336.50	4.19	-47.72
CCC1=NOC2=NC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C=C12	REAL300017449411	0	41	-1.0	-43.47	325.06	1.24	-42.23
CCC(CC)(NS(=O)(=O)C1=CC(C)=C(F)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017449412	0	39	-1.0	-37.25	317.46	4.95	-32.30
CCC(CC)(NS(=O)(=O)C1=CC=C(F)C=C1C(=O)OC)C(=O)[O-]	REAL300017449413	0	40	-1.0	-57.22	312.17	5.42	-51.80
CCC(CC)(NS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12)C(=O)[O-]	REAL300017449414	0	37	-1.0	-72.40	304.82	3.91	-68.49
CCC(CC)(NS(=O)(=O)CC1=CC=C(Cl)C=C1Br)C(=O)[O-]	REAL300017449415	0	37	-1.0	-56.07	324.81	6.02	-50.05
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O)C(=O)[O-]	REAL300017449416	0	42	-1.0	-73.19	346.78	2.25	-70.94
CCC(CC)(NS(=O)(=O)C1=CN=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017449417	0	33	-1.0	-36.96	293.02	3.12	-33.84
CCC(CC)([N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017449417	1	32	-2.0	-115.26	299.57	3.24	-112.02
CCC(CC)(NS(=O)(=O)C1CCCCC1C(=O)OC)C(=O)[O-]	REAL300017449418	0	46	-1.0	-63.71	329.50	5.44	-58.27
CCC(CC)(NS(=O)(=O)C1=CC=C(C2(C(=O)OC)CC2)C=C1)C(=O)[O-]	REAL300017449419	0	47	-1.0	-44.01	363.52	6.30	-37.71
CCC(CC)(NS(=O)(=O)C1=CN2CCCCC2=N1)C(=O)[O-]	REAL300017449420	0	41	-1.0	-63.87	314.20	4.76	-59.11
CCC(CC)(NS(=O)(=O)CC1=CC=C(Cl)C=C1C#N)C(=O)[O-]	REAL300017449421	0	38	-1.0	-56.54	327.45	5.77	-50.77
CCC(CC)(NS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1)C(=O)[O-]	REAL300017449422	0	40	-1.0	-50.61	334.99	2.15	-48.46
CCC(CC)(NS(=O)(=O)C1=CC(F)=C(Br)C=C1OC)C(=O)[O-]	REAL300017449423	0	38	-1.0	-39.54	323.61	4.65	-34.89
CCC(CC)(NS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1)C(=O)[O-]	REAL300017449424	0	43	-1.0	-44.01	344.15	7.13	-36.88
CCC1=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C=C(C(=O)OC)O1	REAL300017449425	0	43	-1.0	-57.92	337.29	4.26	-53.66
CCC(CC)(NS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1)C(=O)[O-]	REAL300017449426	0	51	-1.0	-62.41	378.97	5.92	-56.49
CCC(CC)(NS(=O)(=O)C1=CC=C(OC)C(F)=C1C)C(=O)[O-]	REAL300017449427	0	41	-1.0	-42.20	315.65	3.91	-38.29
CCC(CC)(NS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1)C(=O)[O-]	REAL300017449428	0	54	-1.0	-45.75	387.85	5.48	-40.27
CCC(CC)(NS(=O)(=O)C1CN(C(=O)C2CCCC2)C1)C(=O)[O-]	REAL300017449429	0	48	-1.0	-38.74	358.87	3.92	-34.82
CCC(CC)(NS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1)C(=O)[O-]	REAL300017449430	0	45	-1.0	-63.77	364.32	4.83	-58.94
CCC(CC)(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C(=O)OC)C(=O)[O-]	REAL300017449431	0	42	-1.0	-53.46	333.56	6.01	-47.45
CCC(CC)(NS(=O)(=O)CC1(C#N)CCCCC1)C(=O)[O-]	REAL300017449432	0	44	-1.0	-63.00	323.88	5.16	-57.84
CCC(CC)(NS(=O)(=O)CC1(C)CCCCC1)C(=O)[O-]	REAL300017449433	0	46	-1.0	-39.24	317.05	5.27	-33.97
CCC(CC)(NS(=O)(=O)C1=CC2=CC=CC=C2OCC1)C(=O)[O-]	REAL300017449434	0	43	-1.0	-58.39	320.01	5.21	-53.18
CCC(CC)(NS(=O)(=O)C1=CN(CC(F)F)N=C1)C(=O)[O-]	REAL300017449435	0	37	-1.0	-52.82	305.58	2.82	-50.00
CCC(CC)(NS(=O)(=O)C1=CC=C(F)C(OC)=C1)C(=O)[O-]	REAL300017449436	0	38	-1.0	-51.75	302.87	3.54	-48.21
CCC(CC)(NS(=O)(=O)C1=CC(F)=CC=C1OCCOC)C(=O)[O-]	REAL300017449437	0	45	-1.0	-63.19	352.55	4.18	-59.01
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC=C1OC(C)COC)C(=O)[O-]	REAL300017449438	0	48	-1.0	-64.23	379.87	5.21	-59.02
CCC(CC)(NS(=O)(=O)C1=CC=CC=C1C(C)C)C(=O)[O-]	REAL300017449439	0	43	-1.0	-59.59	312.69	5.84	-53.75
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1)C(=O)[O-]	REAL300017449440	0	48	-1.0	-42.63	385.45	7.45	-35.18
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=CC=C2O1	REAL300017449441	0	49	-1.0	-41.49	388.28	6.27	-35.22
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C1	REAL300017449442	0	46	-1.0	-66.29	353.87	6.23	-60.06
CCC(CC)(NS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C(=O)[O-]	REAL300017449443	0	34	-1.0	-36.45	305.45	4.83	-31.62
CCC(CC)([N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C(=O)[O-]	REAL300017449443	1	33	-2.0	-115.83	309.00	5.17	-110.66
CCC(CC)(NS(=O)(=O)C1=CC(C)=C(Cl)S1)C(=O)[O-]	REAL300017449444	0	34	-1.0	-37.51	295.01	4.02	-33.49
CCC(CC)(NS(=O)(=O)C1=CC=C(OC)C=C1F)C(=O)[O-]	REAL300017449445	0	38	-1.0	-42.11	302.74	3.35	-38.76
CCC(CC)(NS(=O)(=O)C1=C(C)C=CC(C)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449446	0	42	-1.0	-57.71	316.43	6.83	-50.88
CCC(CC)(NS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1)C(=O)[O-]	REAL300017449447	0	40	-1.0	-57.14	326.97	5.96	-51.18
CCC(CC)(NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C([N+](=O)[O-])=C1C)C(=O)[O-]	REAL300017449448	0	44	-1.0	-50.77	348.36	6.70	-44.07
CCC(CC)(NS(=O)(=O)C1=CC=C(NC(=O)OC)C=C1)C(=O)[O-]	REAL300017449449	0	42	-1.0	-56.94	334.19	2.34	-54.60
CCC(CC)(NS(=O)(=O)C1=CC=CC(N(C)C)=C1)C(=O)[O-]	REAL300017449450	0	42	-1.0	-56.08	319.34	4.47	-51.61
CCC(CC)(NS(=O)(=O)C1=CC2=CC=CC=C2OC1)C(=O)[O-]	REAL300017449451	0	40	-1.0	-54.34	312.55	4.66	-49.68
CCC(CC)(NS(=O)(=O)C1=CC=CC(C(F)F)=C1)C(=O)[O-]	REAL300017449453	0	37	-1.0	-41.24	296.66	4.49	-36.75
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017449454	0	37	-1.0	-49.31	323.34	5.64	-43.67
CCC(CC)(NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C(=O)[O-]	REAL300017449455	0	37	-1.0	-37.52	315.49	4.80	-32.72
CCC(CC)(NS(=O)(=O)C1=CC(C)=CC(Br)=C1)C(=O)[O-]	REAL300017449456	0	37	-1.0	-54.41	310.58	5.42	-48.99
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC(CC)(CC)C(=O)[O-]	REAL300017449457	0	45	-1.0	-63.92	331.91	2.27	-61.65
CCC(CC)(NS(=O)(=O)C1=CC=CC=C1SC)C(=O)[O-]	REAL300017449458	0	38	-1.0	-42.89	303.89	4.97	-37.92
CCC(CC)(NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C)C(=O)[O-]	REAL300017449459	0	45	-1.0	-68.96	343.46	4.09	-64.87
CCC(CC)(NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C(=O)[O-]	REAL300017449460	0	46	-1.0	-67.89	354.33	3.52	-64.37
CCC(CC)(NS(=O)(=O)C1=CC(F)=C(OC)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017449461	0	40	-1.0	-37.92	327.93	4.45	-33.47
CCC(CC)(NS(=O)(=O)C1=CC=C(NC(=O)OC)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017449462	0	44	-1.0	-39.66	355.76	3.03	-36.63
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)OC)C=C1OC)C(=O)[O-]	REAL300017449463	0	44	-1.0	-56.54	345.71	4.55	-51.99
CCC(CC)(NS(=O)(=O)C1=CC(Br)=C(F)C=C1C)C(=O)[O-]	REAL300017449464	0	37	-1.0	-54.64	303.39	5.31	-49.33
CCC(CC)(NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017449465	0	42	-1.0	-64.14	321.20	5.83	-58.31
CCC(CC)(NS(=O)(=O)CC1=CC=CC2=CC=CN=C21)C(=O)[O-]	REAL300017449466	0	42	-1.0	-64.12	332.44	5.55	-58.57
CCC(CC)(NS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)[O-]	REAL300017449467	0	40	-1.0	-65.40	305.30	0.46	-64.94
CCC(CC)(NS(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C)C(=O)[O-]	REAL300017449468	0	44	-1.0	-57.34	346.86	4.97	-52.37
CCC(CC)(NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)C(=O)[O-]	REAL300017449469	0	39	-1.0	-61.47	310.75	4.15	-57.32
CCC(CC)(NS(=O)(=O)C1=C(F)C=C(OC)C=C1F)C(=O)[O-]	REAL300017449470	0	38	-1.0	-57.98	300.29	3.53	-54.45
CCC(CC)([N-]S(=O)(=O)C1=C(F)C=C(OC)C=C1F)C(=O)[O-]	REAL300017449470	1	37	-2.0	-131.49	311.44	3.90	-127.59
CCOC1=CC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C(C)=C1	REAL300017449471	0	44	-1.0	-42.82	337.54	4.84	-37.98
CCC(CC)(NS(=O)(=O)C1=CC=CC(S(=O)(=O)NC)=C1)C(=O)[O-]	REAL300017449472	0	42	-1.0	-61.82	343.76	0.34	-61.48
CCC(CC)(NS(=O)(=O)CCS(C)(=O)=O)C(=O)[O-]	REAL300017449473	0	36	-1.0	-53.56	294.56	-0.93	-54.49
CCC(CC)(NS(=O)(=O)C1=CC=CC(C)=C1C(=O)OC)C(=O)[O-]	REAL300017449474	0	43	-1.0	-63.05	331.71	5.74	-57.31
CCC(CC)(NS(=O)(=O)C1=CC=CC=C1OC(F)F)C(=O)[O-]	REAL300017449475	0	38	-1.0	-45.28	309.29	4.35	-40.93
CCC(CC)(NS(=O)(=O)C1=CC=C(SC)C=C1)C(=O)[O-]	REAL300017449476	0	38	-1.0	-40.22	305.42	4.69	-35.53
CCCOC(=O)C1=CC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C=C1	REAL300017449477	0	46	-1.0	-39.35	363.31	6.12	-33.23
CCC(=O)NC1=CC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C=C1	REAL300017449478	0	44	-1.0	-44.59	341.60	3.43	-41.16
CCC(CC)(NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017449479	0	40	-1.0	-60.32	331.60	6.04	-54.28
CCN(CC1=CC=CC=C1)S(=O)(=O)NC(CC)(CC)C(=O)[O-]	REAL300017449480	0	45	-1.0	-59.49	339.90	6.14	-53.35
CCN1C=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])N=C1C	REAL300017449481	0	40	-1.0	-58.42	311.89	3.72	-54.70
CCC(CC)(NS(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017449482	0	33	-1.0	-39.09	297.31	3.17	-35.92
CCC(CC)([N-]S(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017449482	1	32	-2.0	-116.26	297.41	3.41	-112.85
CCC(CC)(NS(=O)(=O)C1=CC=CC2=C1OCCO2)C(=O)[O-]	REAL300017449483	0	40	-1.0	-45.51	314.31	3.59	-41.92
CCC(CC)(NS(=O)(=O)C1=CC=CC2=NC=CC=C21)C(=O)[O-]	REAL300017449484	0	39	-1.0	-46.65	308.36	4.48	-42.17
CCC(CC)(NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1)C(=O)[O-]	REAL300017449485	0	46	-1.0	-57.17	360.56	6.15	-51.02
CCC(CC)(NS(=O)(=O)C1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017449486	0	34	-1.0	-54.39	275.45	4.19	-50.20
CCC(CC)([N-]S(=O)(=O)C1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017449486	1	33	-2.0	-126.60	285.69	4.31	-122.29
CCC(CC)(NS(=O)(=O)C1=CC(Br)=CC=C1F)C(=O)[O-]	REAL300017449487	0	34	-1.0	-39.07	298.06	4.41	-34.66
CCC(CC)(NS(=O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017449488	0	40	-1.0	-39.79	320.12	5.20	-34.59
CCC(CC)(NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300017449489	0	40	-1.0	-57.65	341.10	5.53	-52.12
CCC(CC)(NS(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C)C(=O)[O-]	REAL300017449490	0	42	-1.0	-43.28	330.79	3.31	-39.97
CCC(CC)(NS(=O)(=O)CC1=CC=C(Br)C=C1F)C(=O)[O-]	REAL300017449491	0	37	-1.0	-40.10	317.06	5.20	-34.90
CCC(CC)(NS(=O)(=O)C1=CN=C2ON=C(C)C2=C1)C(=O)[O-]	REAL300017449492	0	38	-1.0	-41.41	303.51	0.51	-40.90
CCC(CC)(NS(=O)(=O)C1=CC=C(CCCCl)C=C1)C(=O)[O-]	REAL300017449493	0	43	-1.0	-57.43	347.62	7.01	-50.42
CCC(CC)(NS(=O)(=O)C1=CC=CC(COC)=C1)C(=O)[O-]	REAL300017449494	0	41	-1.0	-56.51	321.62	3.77	-52.74
CCC(CC)(NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017449495	0	36	-1.0	-38.20	314.54	5.08	-33.12
CCC(CC)(NS(=O)(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C1)C(=O)[O-]	REAL300017449496	0	43	-1.0	-45.01	367.18	5.02	-39.99
CCC(CC)(NS(=O)(=O)C1=CC(F)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017449497	0	40	-1.0	-62.43	312.96	5.43	-57.00
CCC(CC)(NS(=O)(=O)CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017449498	0	37	-1.0	-42.81	303.99	5.00	-37.81
CCC(CC)(NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1)C(=O)[O-]	REAL300017449499	0	46	-1.0	-70.96	362.69	2.67	-68.29
CCC(CC)(NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL300017449500	0	41	-1.0	-37.47	337.13	4.29	-33.18
CCC(CC)(NS(=O)(=O)C1=CC(Br)=CC=C1Cl)C(=O)[O-]	REAL300017449501	0	34	-1.0	-37.50	304.56	4.90	-32.60
CCC(CC)(NS(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C)C(=O)[O-]	REAL300017449502	0	42	-1.0	-38.62	334.15	1.00	-37.62
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C)C(=O)[O-]	REAL300017449503	0	39	-2.0	-113.38	319.93	5.21	-108.17
CCC(CC)(NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449504	0	36	-2.0	-113.42	312.18	5.16	-108.26
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017449505	0	43	-2.0	-93.01	350.11	2.87	-90.14
CCC(CC)(NS(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017449506	0	44	-2.0	-118.13	351.21	5.76	-112.37
CCC(CC)(NS(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017449507	0	43	-2.0	-122.32	349.18	5.21	-117.11
CCC(CC)(NS(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017449508	0	43	-2.0	-117.22	343.39	4.32	-112.90
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017449509	0	42	-2.0	-124.75	321.34	5.75	-119.00
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C)C(=O)[O-]	REAL300017449510	0	40	-2.0	-119.33	318.52	3.19	-116.14
CCC(CC)(NS(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449511	0	44	-2.0	-116.21	353.45	4.43	-111.78
CCC(CC)(NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1)C(=O)[O-]	REAL300017449512	0	47	-2.0	-94.94	371.46	5.63	-89.31
CCOC1=CC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C=C1C(=O)[O-]	REAL300017449513	0	43	-2.0	-107.05	345.03	5.68	-101.37
CCC(CC)(NS(=O)(=O)C1=CSC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449514	0	33	-2.0	-99.57	287.10	3.79	-95.78
CCC(CC)(NS(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449515	0	36	-2.0	-115.39	301.54	3.57	-111.82
CCC(CC)(NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449516	0	42	-2.0	-106.13	337.29	4.39	-101.74
CCC(CC)(NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017449517	0	46	-2.0	-94.51	372.67	5.44	-89.07
CCC(CC)(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017449518	0	40	-2.0	-97.39	342.66	5.56	-91.83
CCC(CC)(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017449519	0	43	-2.0	-98.53	344.08	5.18	-93.35
CCC(CC)(NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017449520	0	49	-2.0	-94.68	386.53	6.11	-88.57
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449521	0	36	-2.0	-105.90	320.69	5.03	-100.87
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C(=O)[O-]	REAL300017449522	0	36	-2.0	-105.32	330.19	5.64	-99.68
CCC(CC)(NS(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017449523	0	42	-2.0	-103.06	324.95	5.86	-97.20
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C)C(=O)[O-]	REAL300017449524	0	39	-2.0	-109.45	318.33	5.55	-103.90
CCC(CC)(NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449525	0	36	-2.0	-97.42	312.57	5.11	-92.31
CCC(CC)(NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449526	0	36	-2.0	-96.59	297.68	4.56	-92.03
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017449527	0	36	-2.0	-103.95	309.35	5.04	-98.91
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017449528	0	36	-2.0	-97.38	299.63	4.65	-92.73
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C)C(=O)[O-]	REAL300017449529	0	39	-2.0	-114.17	328.71	5.61	-108.56
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449530	0	36	-2.0	-107.73	315.69	5.16	-102.57
CCC(CC)(NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449531	0	36	-2.0	-105.25	311.37	4.62	-100.63
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F)C(=O)[O-]	REAL300017449532	0	39	-2.0	-113.20	325.50	4.99	-108.21
CCOC(=O)C1=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=CC=C1F	REAL300017449533	0	43	-1.0	-56.02	343.93	5.54	-50.48
CCC(CC)(NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C(=O)[O-]	REAL300017449534	0	42	-1.0	-57.54	322.92	4.53	-53.01
CCC(CC)(NS(=O)(=O)C1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017449535	0	34	-1.0	-38.23	289.67	4.35	-33.88
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NC(CC)(CC)C(=O)[O-]	REAL300017449536	0	53	-1.0	-63.73	391.82	6.83	-56.90
CCC(CC)(NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017449537	0	37	-1.0	-57.60	319.76	5.91	-51.69
CCC(CC)(NS(=O)(=O)C1=CC=C(C#N)C=C1Cl)C(=O)[O-]	REAL300017449538	0	35	-1.0	-35.12	301.75	4.88	-30.24
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1F)C(=O)[O-]	REAL300017449539	0	41	-1.0	-47.45	343.58	3.54	-43.91
CCC(CC)(NS(=O)(=O)C1=CC=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017449540	0	42	-1.0	-42.57	321.47	4.24	-38.33
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1Cl)C(=O)[O-]	REAL300017449541	0	38	-1.0	-54.84	321.95	4.41	-50.43
CCC1=CC=CC(CC)=C1S(=O)(=O)NC(CC)(CC)C(=O)[O-]	REAL300017449542	0	46	-1.0	-38.28	327.64	6.71	-31.57
CCC(CC)(NS(=O)(=O)C1=CC(C)=CC(S(C)(=O)=O)=C1C)C(=O)[O-]	REAL300017449543	0	46	-1.0	-51.12	354.06	2.76	-48.36
CCC(CC)(NS(=O)(=O)C1=CSC(C(=O)OC)=C1)C(=O)[O-]	REAL300017449544	0	37	-1.0	-40.75	312.58	3.35	-37.40
CCC(CC)(NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017449545	0	43	-1.0	-61.91	344.17	6.42	-55.49
CCC(CC)(NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300017449546	0	45	-1.0	-54.56	373.54	7.56	-47.00
CCC(CC)(NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300017449547	0	40	-1.0	-54.03	332.44	4.74	-49.29
CCC(CC)(NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300017449548	0	40	-1.0	-57.21	351.40	5.99	-51.22
CCC(CC)(NS(=O)(=O)C1=CC=CC(C(=O)OC)=C1C)C(=O)[O-]	REAL300017449549	0	43	-1.0	-55.70	326.26	5.18	-50.52
CCC(CC)(NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017449550	0	36	-1.0	-48.76	312.34	5.23	-43.53
CCC(CC)(NS(=O)(=O)C1=CC(Br)=CC(F)=C1OC)C(=O)[O-]	REAL300017449551	0	38	-1.0	-50.60	319.11	4.61	-45.99
CCC(CC)(NS(=O)(=O)C1=C(C)N(C(C)C)N=C1C)C(=O)[O-]	REAL300017449552	0	46	-1.0	-51.58	344.04	4.62	-46.96
CCOC(=O)N1CCC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])CC1	REAL300017449553	0	48	-1.0	-61.95	357.45	4.01	-57.94
CCC(CC)(NS(=O)(=O)C1=CC=C(C2=COC(C)=N2)C=C1)C(=O)[O-]	REAL300017449554	0	43	-1.0	-57.61	338.86	3.03	-54.58
CCC(CC)(NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017449555	0	33	-1.0	-47.31	294.83	3.21	-44.10
CCC(CC)(NS(=O)(=O)C1=CC2=CC=CC=C2O1)C(=O)[O-]	REAL300017449556	0	37	-1.0	-56.73	298.39	4.81	-51.92
CCC(CC)([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C(=O)[O-]	REAL300017449556	1	36	-2.0	-129.77	303.79	4.57	-125.20
CCC(CC)(NS(=O)(=O)C1=CC=C2OCOC2=C1)C(=O)[O-]	REAL300017449557	0	37	-1.0	-52.06	292.66	2.71	-49.35
CCC(CC)(NS(=O)(=O)C1=CN=C2CCCN12)C(=O)[O-]	REAL300017449558	0	38	-1.0	-53.50	293.13	3.99	-49.51
CCC(CC)(NS(=O)(=O)C1=CC=C2OCCCC2=C1)C(=O)[O-]	REAL300017449559	0	42	-1.0	-42.97	318.30	4.26	-38.71
CCC(CC)(NS(=O)(=O)C1=CC(OC)=CC=C1Cl)C(=O)[O-]	REAL300017449560	0	38	-1.0	-59.42	306.84	3.82	-55.60
CCC(CC)(NS(=O)(=O)C1=C(C(=O)OC)SC2=CC=CC=C21)C(=O)[O-]	REAL300017449561	0	43	-1.0	-58.83	345.98	7.01	-51.82
CCC(CC)(NS(=O)(=O)C1=CC=C(CC(=O)OC)C=C1)C(=O)[O-]	REAL300017449562	0	43	-1.0	-61.07	344.01	5.54	-55.53
CCC(CC)(NS(=O)(=O)C1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017449563	0	41	-1.0	-58.71	306.95	6.02	-52.69
CCC(CC)(NS(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1)C(=O)[O-]	REAL300017449564	0	44	-1.0	-44.45	346.58	5.34	-39.11
CCC(CC)(NS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017449565	0	52	-1.0	-57.01	407.92	6.36	-50.65
CCC(CC)(NS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017449566	0	52	-1.0	-45.64	403.61	5.93	-39.71
CCC(CC)(NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017449567	0	49	-1.0	-41.21	388.77	5.04	-36.17
CCC(CC)(NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1)C(=O)[O-]	REAL300017449568	0	36	-1.0	-37.98	305.28	4.16	-33.82
CCC(CC)(NS(=O)(=O)C1=CC=C2CCN(C(C)=O)C2=C1)C(=O)[O-]	REAL300017449569	0	45	-1.0	-56.28	343.37	4.66	-51.62
CCC(CC)(NS(=O)(=O)C1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017449570	0	34	-1.0	-37.89	301.26	4.89	-33.00
CCC(CC)(NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1)C(=O)[O-]	REAL300017449571	0	34	-1.0	-49.42	303.67	5.28	-44.14
CCC(CC)(NS(=O)(=O)C1=C(C)C=C(C)C=C1OC)C(=O)[O-]	REAL300017449572	0	44	-1.0	-59.22	326.53	5.65	-53.57
CCC(CC)(NS(=O)(=O)C1=CC=C(C#N)C(C)=C1)C(=O)[O-]	REAL300017449573	0	38	-1.0	-52.36	307.39	5.02	-47.34
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)OC)C(F)=C1)C(=O)[O-]	REAL300017449574	0	40	-1.0	-40.65	325.04	4.37	-36.28
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC=C1OC)C(=O)[O-]	REAL300017449575	0	38	-1.0	-60.47	308.10	4.40	-56.07
CCC(CC)(NS(=O)(=O)C1=CC(OC)=CC=C1C)C(=O)[O-]	REAL300017449576	0	41	-1.0	-61.85	306.74	3.95	-57.90
CCC(CC)(NS(=O)(=O)C1=CC=C(C#N)C(Br)=C1)C(=O)[O-]	REAL300017449577	0	35	-1.0	-34.70	304.96	4.53	-30.17
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1C)C(=O)[O-]	REAL300017449578	0	41	-1.0	-58.89	322.40	4.49	-54.40
CCC(CC)(NS(=O)(=O)C1=C(C)C(Cl)=C(C(=O)OC)S1)C(=O)[O-]	REAL300017449579	0	40	-1.0	-42.83	345.56	5.03	-37.80
CCC(CC)(NS(=O)(=O)C1=CC=C(NC(C)=O)C(F)=C1)C(=O)[O-]	REAL300017449580	0	41	-1.0	-56.47	329.43	3.14	-53.33
CCC(CC)(NS(=O)(=O)C1=CC(OC)=C(OC)C=C1Cl)C(=O)[O-]	REAL300017449581	0	42	-1.0	-42.38	339.46	3.69	-38.69
CCC(CC)(NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1)C(=O)[O-]	REAL300017449582	0	38	-1.0	-53.25	312.54	3.81	-49.44
CCC(CC)(NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1)C(=O)[O-]	REAL300017449583	0	37	-1.0	-37.10	310.02	4.73	-32.37
CCC(CC)(NS(=O)(=O)C1=CC=C(S(=O)(=O)NC)C(C)=C1)C(=O)[O-]	REAL300017449584	0	45	-1.0	-47.55	357.63	0.65	-46.90
CCOC(=O)C1=CC2=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=CC=C2S1	REAL300017449585	0	46	-1.0	-56.16	382.62	7.19	-48.97
CCC(CC)(NS(=O)(=O)C1=CC=CC(CC#N)=C1)C(=O)[O-]	REAL300017449586	0	38	-1.0	-63.16	308.78	5.22	-57.94
CCC(CC)(NS(=O)(=O)C1=CC=C(OC)C=C1Br)C(=O)[O-]	REAL300017449587	0	38	-1.0	-40.06	314.45	3.92	-36.14
CCC(CC)(NS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1)C(=O)[O-]	REAL300017449588	0	39	-1.0	-51.03	321.24	-0.83	-51.86
CCC(CC)(NS(=O)(=O)C1=CC2=C(C=C1C)OCO2)C(=O)[O-]	REAL300017449589	0	40	-1.0	-43.77	306.94	3.22	-40.55
CCC(CC)(NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1OC)C(=O)[O-]	REAL300017449590	0	40	-1.0	-50.88	316.51	5.50	-45.38
CCC(CC)(NS(=O)(=O)C1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017449591	0	34	-1.0	-51.52	293.18	5.06	-46.46
CCC(CC)(NS(=O)(=O)C1=C(C)C=C(F)C=C1C)C(=O)[O-]	REAL300017449592	0	40	-1.0	-50.96	295.06	5.36	-45.60
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC=C1Br)C(=O)[O-]	REAL300017449593	0	34	-1.0	-37.31	303.04	4.92	-32.39
CCC(CC)(NS(=O)(=O)C1=CC2=C(C=C1OC)NC(=O)CO2)C(=O)[O-]	REAL300017449594	0	44	-1.0	-61.38	341.87	1.11	-60.27
CCC(CC)(NS(=O)(=O)C1=CC=C(C#N)S1)C(=O)[O-]	REAL300017449595	0	32	-1.0	-35.71	278.18	3.31	-32.40
CCC(CC)(NS(=O)(=O)C1=CC=CC2=NSN=C21)C(=O)[O-]	REAL300017449596	0	35	-1.0	-56.57	291.55	2.56	-54.01
CCC(CC)(NS(=O)(=O)C1=CN=CC(OC)=C1)C(=O)[O-]	REAL300017449597	0	37	-1.0	-41.97	289.11	1.06	-40.91
CCC(CC)(NS(=O)(=O)C1=CC=CC(Br)=C1F)C(=O)[O-]	REAL300017449598	0	34	-1.0	-53.92	289.76	4.72	-49.20
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)OC)C(OC)=C1)C(=O)[O-]	REAL300017449599	0	44	-1.0	-53.75	349.50	4.86	-48.89
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017449600	0	38	-1.0	-44.04	315.75	0.91	-43.13
CCOC1=CC=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C1	REAL300017449601	0	41	-1.0	-54.99	318.06	4.27	-50.72
CCC(CC)(NS(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2)C(=O)[O-]	REAL300017449602	0	45	-1.0	-62.19	341.17	5.24	-56.95
CCC(CC)(NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1)C(=O)[O-]	REAL300017449603	0	38	-1.0	-54.14	323.88	5.35	-48.79
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017449604	0	36	-2.0	-108.21	324.56	5.26	-102.95
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017449605	0	40	-2.0	-119.74	327.75	4.40	-115.34
CCC(CC)(NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449606	0	37	-2.0	-101.72	303.91	2.67	-99.05
CCC(CC)(NS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017449607	0	40	-2.0	-99.02	325.13	5.59	-93.43
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017449608	0	36	-2.0	-111.12	314.72	4.97	-106.15
CCC(CC)(NS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017449609	0	42	-2.0	-95.82	337.25	5.82	-90.00
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F)C(=O)[O-]	REAL300017449610	0	36	-2.0	-115.97	297.88	4.67	-111.30
CCC(CC)(NS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017449611	0	39	-2.0	-98.72	315.86	5.02	-93.70
CCC(CC)(NS(=O)(=O)C1=CC=C(OC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449612	0	40	-2.0	-120.75	320.15	4.25	-116.50
CCC(CC)(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017449613	0	40	-2.0	-99.18	326.75	4.98	-94.20
CCC(CC)(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017449614	0	40	-2.0	-98.31	332.83	5.07	-93.24
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F)C(=O)[O-]	REAL300017449615	0	36	-2.0	-104.39	301.59	4.61	-99.78
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017449616	0	36	-2.0	-95.29	307.59	5.01	-90.28
CCC(CC)(NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017449617	0	39	-2.0	-103.88	317.22	5.30	-98.58
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017449618	0	44	-2.0	-99.76	358.48	6.17	-93.59
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017449619	0	36	-2.0	-105.22	303.70	4.67	-100.55
CCC(CC)([N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017449619	1	35	-3.0	-187.60	314.83	4.66	-182.94
CCC(CC)(NS(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449620	0	42	-2.0	-123.22	330.24	5.40	-117.82
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017449621	0	38	-2.0	-100.99	324.54	5.36	-95.63
CCC(CC)(NS(=O)(=O)C1=CC(OC)=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017449622	0	40	-2.0	-110.19	338.99	4.89	-105.30
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017449623	0	36	-2.0	-94.67	311.33	5.11	-89.56
CCC(CC)(NS(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449624	0	39	-2.0	-110.71	317.67	4.85	-105.86
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F)C(=O)[O-]	REAL300017449625	0	39	-2.0	-110.52	320.59	5.09	-105.43
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl)C(=O)[O-]	REAL300017449626	0	39	-2.0	-115.42	324.46	5.67	-109.75
CCC(CC)(NS(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449627	0	39	-2.0	-108.02	324.45	5.14	-102.88
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017449628	0	39	-2.0	-95.12	317.40	5.65	-89.47
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=C(OC)C=C1Cl)C(=O)[O-]	REAL300017449629	0	40	-2.0	-118.61	336.61	5.11	-113.50
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F)C(=O)[O-]	REAL300017449630	0	40	-2.0	-104.82	344.40	5.15	-99.67
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449631	0	38	-2.0	-93.17	308.60	5.88	-87.29
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017449632	0	33	-2.0	-101.39	287.17	3.79	-97.60
CCC(CC)(NS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017449633	0	39	-2.0	-104.36	317.18	5.38	-98.98
CCC(CC)(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449634	0	38	-2.0	-113.27	319.72	5.29	-107.98
CCC(CC)(NS(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C)C(=O)[O-]	REAL300017449635	0	48	-2.0	-103.25	358.30	7.55	-95.70
CCC(CC)(NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449636	0	38	-2.0	-113.70	316.95	6.35	-107.35
CCC(CC)(NS(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449637	0	45	-2.0	-119.24	356.62	6.46	-112.78
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449638	0	39	-2.0	-109.59	328.90	5.64	-103.95
CCC(CC)(NS(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449639	0	39	-2.0	-109.84	318.70	4.88	-104.96
CCC(CC)(NS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449640	0	42	-2.0	-123.96	333.91	6.29	-117.67
CCC(CC)(NS(=O)(=O)C1=CC=CC(Cl)=C1C#N)C(=O)[O-]	REAL300017449641	0	35	-1.0	-38.73	301.05	4.56	-34.17
CCC(CC)(NS(=O)(=O)C1=CC(C#N)=CC=C1C)C(=O)[O-]	REAL300017449642	0	38	-1.0	-60.95	298.05	5.04	-55.91
CCC(CC)(NS(=O)(=O)C1=CC=C(OC)C(C(=O)N(C)C)=C1)C(=O)[O-]	REAL300017449643	0	48	-1.0	-55.39	365.86	4.19	-51.20
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017449644	0	42	-1.0	-51.43	340.28	5.18	-46.25
CCC(CC)(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017449645	0	39	-1.0	-50.11	311.23	5.26	-44.85
CCC(CC)(NS(=O)(=O)C1=CC(C)=CC=C1Br)C(=O)[O-]	REAL300017449646	0	37	-1.0	-39.94	306.26	5.27	-34.67
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)OC)=CO1)C(=O)[O-]	REAL300017449647	0	37	-1.0	-54.67	308.54	3.13	-51.54
CCC(CC)([N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1)C(=O)[O-]	REAL300017449647	1	36	-2.0	-124.66	313.92	2.97	-121.69
CCC(CC)(NS(=O)(=O)C1=CN(C2=CC=CC=C2OC)N=C1)C(=O)[O-]	REAL300017449648	0	45	-1.0	-58.85	354.25	4.73	-54.12
CCC(CC)(NS(=O)(=O)C1=CN=C2C=CSC2=C1)C(=O)[O-]	REAL300017449649	0	36	-1.0	-53.42	298.44	3.44	-49.98
CCC(CC)(NS(=O)(=O)C1=CC=C(N(C)C(C)=O)C=C1)C(=O)[O-]	REAL300017449650	0	44	-1.0	-59.71	334.03	4.35	-55.36
CCC(CC)(NS(=O)(=O)C1=C(OC)C=CS1)C(=O)[O-]	REAL300017449651	0	35	-1.0	-42.81	286.60	2.75	-40.06
CCC(CC)(NS(=O)(=O)C1=CC=C(C)C(NC(C)=O)=C1)C(=O)[O-]	REAL300017449652	0	44	-1.0	-71.67	340.62	3.87	-67.80
CCC(CC)(NS(=O)(=O)CCCC(F)(F)F)C(=O)[O-]	REAL300017449653	0	36	-1.0	-59.80	293.78	3.89	-55.91
CCC(CC)(NS(=O)(=O)CC1=NOC2=CC=CC=C21)C(=O)[O-]	REAL300017449654	0	39	-1.0	-44.64	313.79	3.89	-40.75
CCC(CC)(NS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2)C(=O)[O-]	REAL300017449655	0	40	-1.0	-42.89	314.47	1.48	-41.41
CCC(CC)(NS(=O)(=O)C1=CC=C2CCCN(C)C2=C1)C(=O)[O-]	REAL300017449656	0	46	-1.0	-43.05	337.79	4.12	-38.93
CCC(CC)(NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1)C(=O)[O-]	REAL300017449657	0	36	-1.0	-51.11	301.24	3.18	-47.93
CCC(CC)(NS(=O)(=O)C1=CC(C)=CC=C1Cl)C(=O)[O-]	REAL300017449658	0	37	-1.0	-40.28	302.20	5.14	-35.14
CCC(CC)(NS(=O)(=O)C1=C(OC)C=CC=C1OC)C(=O)[O-]	REAL300017449659	0	42	-1.0	-63.96	322.96	4.26	-59.70
CCC(CC)(NS(=O)(=O)C1=CN=C(Cl)C(C)=C1)C(=O)[O-]	REAL300017449660	0	36	-1.0	-50.19	293.49	3.13	-47.06
CCC(CC)(NS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1)C(=O)[O-]	REAL300017449661	0	40	-1.0	-40.63	317.14	2.74	-37.89
CCC(CC)(NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017449662	0	33	-1.0	-49.02	288.19	3.97	-45.05
CCC(CC)(NS(=O)(=O)C1=CC=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017449663	0	43	-1.0	-40.95	339.03	5.43	-35.52
CCC(CC)(NS(=O)(=O)C1=CC=CC(C)=C1C#N)C(=O)[O-]	REAL300017449664	0	38	-1.0	-41.10	307.58	4.42	-36.68
CCC(CC)(NS(=O)(=O)C1=CC(OC)=CC(OC)=C1)C(=O)[O-]	REAL300017449665	0	42	-1.0	-58.82	321.80	2.55	-56.27
CCC(CC)(NS(=O)(=O)C1=CC(C#N)=CC=C1Cl)C(=O)[O-]	REAL300017449666	0	35	-1.0	-58.21	298.14	4.93	-53.28
CCC(CC)(NS(=O)(=O)C1=CC=C2C(=C1)N=CN2C)C(=O)[O-]	REAL300017449667	0	40	-1.0	-48.67	312.86	4.94	-43.73
CCC(CC)(NS(=O)(=O)C1=C(C)C=CC2=CC=CN=C21)C(=O)[O-]	REAL300017449668	0	42	-1.0	-67.02	320.94	6.04	-60.98
CCC1=CC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C=C1CC	REAL300017449669	0	46	-1.0	-41.70	342.75	6.24	-35.46
CCC(CC)(NS(=O)(=O)C1=C(C)C=C([N+](=O)[O-])C=C1C)C(=O)[O-]	REAL300017449670	0	42	-1.0	-49.15	317.36	6.17	-42.98
CCC(CC)(NS(=O)(=O)C1=CC=CC(C)=C1Cl)C(=O)[O-]	REAL300017449671	0	37	-1.0	-56.93	295.19	5.15	-51.78
CCC(CC)(NS(=O)(=O)C1=C(C)OC(C(=O)OC)=C1)C(=O)[O-]	REAL300017449672	0	40	-1.0	-44.24	324.48	3.48	-40.76
CCC(CC)(NS(=O)(=O)C1=CC(C)=C(C)S1)C(=O)[O-]	REAL300017449673	0	37	-1.0	-40.78	299.06	4.18	-36.60
CCC(CC)(NS(=O)(=O)C1=C(C)C=CC=C1F)C(=O)[O-]	REAL300017449674	0	37	-1.0	-61.53	287.04	5.08	-56.45
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CN=C1N)C(=O)[O-]	REAL300017449675	0	35	-1.0	-41.63	295.14	1.63	-40.00
CCC1=NC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])S1	REAL300017449676	0	36	-1.0	-39.95	296.24	2.32	-37.63
CCC(CC)(NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1)C(=O)[O-]	REAL300017449677	0	40	-1.0	-64.09	310.59	5.82	-58.27
CCC(CC)(NS(=O)(=O)C1=CSN=C1C(=O)OC)C(=O)[O-]	REAL300017449678	0	36	-1.0	-56.19	294.77	2.70	-53.49
CCC(CC)([N-]S(=O)(=O)C1=C(C(=O)OC)N=CS1)C(=O)[O-]	REAL300017449679	0	35	-2.0	-126.19	314.51	1.83	-124.36
CCC(CC)(NS(=O)(=O)C1=C(C(=O)OC)N=CS1)C(=O)[O-]	REAL300017449679	1	36	-1.0	-55.89	302.03	2.51	-53.38
CCC(CC)(NS(=O)(=O)C1=CC(C)=C(F)C(C)=C1)C(=O)[O-]	REAL300017449680	0	40	-1.0	-38.95	312.06	5.05	-33.90
CCC(CC)(NS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1)C(=O)[O-]	REAL300017449681	0	42	-1.0	-61.80	326.99	2.57	-59.23
CCC(CC)(NS(=O)(=O)N1CCC2(CC1)OCCO2)C(=O)[O-]	REAL300017449682	0	45	-1.0	-41.34	326.21	2.35	-38.99
CCC(CC)(NS(=O)(=O)C1=CN(C)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017449683	0	41	-1.0	-46.03	327.15	3.68	-42.35
CCC(CC)(NS(=O)(=O)C1=CN=CC(Cl)=C1)C(=O)[O-]	REAL300017449684	0	33	-1.0	-37.55	276.29	2.30	-35.25
CCC(CC)(NS(=O)(=O)C1=CC=CC(C)=C1F)C(=O)[O-]	REAL300017449685	0	37	-1.0	-57.57	292.27	4.88	-52.69
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)C(C)C)C=C1)C(=O)[O-]	REAL300017449686	0	45	-1.0	-40.65	347.62	5.50	-35.15
CCC(CC)(NS(=O)(=O)CC1=CC(Cl)=CC=C1F)C(=O)[O-]	REAL300017449687	0	37	-1.0	-59.22	314.59	5.56	-53.66
CCC(CC)(NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1)C(=O)[O-]	REAL300017449688	0	37	-1.0	-36.89	313.04	5.11	-31.78
CCC(CC)(NS(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017449689	0	34	-1.0	-59.70	284.45	4.85	-54.85
CCC(CC)([N-]S(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017449689	1	33	-2.0	-134.03	289.86	5.02	-129.01
CCC(CC)(NS(=O)(=O)C1=CC(C)=CC(F)=C1)C(=O)[O-]	REAL300017449690	0	37	-1.0	-55.15	295.69	4.87	-50.28
CCC(CC)(NS(=O)(=O)C1=CN=C(Cl)C(OC)=C1)C(=O)[O-]	REAL300017449691	0	37	-1.0	-47.95	308.28	2.11	-45.84
CCC(CC)(NS(=O)(=O)CC1=CC(C#N)=CC=C1F)C(=O)[O-]	REAL300017449692	0	38	-1.0	-60.15	318.71	5.43	-54.72
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)OC)N=C1)C(=O)[O-]	REAL300017449693	0	39	-1.0	-51.86	317.19	2.79	-49.07
CCC(CC)(NS(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017449694	0	33	-1.0	-54.06	286.10	3.40	-50.66
CCC(CC)([N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017449694	1	32	-2.0	-119.86	293.06	3.56	-116.30
CCC(CC)(NS(=O)(=O)C1=CC=C(COC)C=C1)C(=O)[O-]	REAL300017449695	0	41	-1.0	-56.06	321.15	3.90	-52.16
CCC(CC)(NS(=O)(=O)C1=CC=C(C#N)C=C1OC)C(=O)[O-]	REAL300017449696	0	39	-1.0	-56.69	311.93	4.28	-52.41
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1)C(=O)[O-]	REAL300017449697	0	40	-1.0	-40.86	335.50	4.75	-36.11
CCC(CC)(NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2)C(=O)[O-]	REAL300017449698	0	37	-1.0	-56.27	308.13	2.05	-54.22
CCOC1=CC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C=N1	REAL300017449699	0	40	-1.0	-39.91	313.50	1.17	-38.74
CCC(CC)(NS(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017449700	0	43	-1.0	-68.33	352.08	2.30	-66.03
CCC(CC)(NS(=O)(=O)C1=CC=C(F)C(NC(C)=O)=C1)C(=O)[O-]	REAL300017449701	0	41	-1.0	-64.84	330.01	3.10	-61.74
CCC(CC)(NS(=O)(=O)C1=CC=C2CCCN(C(C)=O)C2=C1)C(=O)[O-]	REAL300017449702	0	48	-1.0	-56.69	357.32	5.17	-51.52
CCC(CC)(NS(=O)(=O)C1=CC=CC2=C1OCO2)C(=O)[O-]	REAL300017449703	0	37	-1.0	-44.14	298.63	2.77	-41.37
CCC(CC)(NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C)C(=O)[O-]	REAL300017449704	0	40	-1.0	-53.40	315.94	5.66	-47.74
CCC(CC)(NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1OC)C(=O)[O-]	REAL300017449705	0	44	-1.0	-45.50	360.09	1.35	-44.15
CCC(CC)(NS(=O)(=O)C1=CC=C2CCN(C(C)=O)CCC2=C1)C(=O)[O-]	REAL300017449706	0	51	-1.0	-64.64	379.62	6.04	-58.60
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)OC)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017449707	0	43	-1.0	-50.68	351.69	5.51	-45.17
CCC(CC)(NS(=O)(=O)C1=CC(C(C)C)=CC=C1Cl)C(=O)[O-]	REAL300017449708	0	43	-1.0	-57.55	337.60	6.44	-51.11
CCC(CC)(NS(=O)(=O)C1=CSC2=CC=CC=C12)C(=O)[O-]	REAL300017449709	0	37	-1.0	-44.30	311.34	5.27	-39.03
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017449710	0	37	-1.0	-37.90	311.64	5.75	-32.15
CCC(CC)(NS(=O)(=O)C1=CC=CC(C(=O)NCCOC)=C1)C(=O)[O-]	REAL300017449711	0	48	-1.0	-60.32	378.13	2.24	-58.08
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C1	REAL300017449712	0	47	-1.0	-68.35	367.94	5.49	-62.86
CCOC(=O)C1=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=CC=C1C	REAL300017449713	0	46	-1.0	-52.91	360.12	6.29	-46.62
CCOC(=O)CC1=CC=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C1	REAL300017449714	0	46	-1.0	-43.26	363.29	5.99	-37.27
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC(C(=O)NC)=C1OC)C(=O)[O-]	REAL300017449715	0	45	-1.0	-56.92	358.88	3.76	-53.16
CCOC(=O)C1=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C(F)C=C1C	REAL300017449716	0	46	-1.0	-55.95	361.12	6.20	-49.75
CCC(CC)(NS(=O)(=O)CCC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300017449717	0	40	-1.0	-55.95	330.76	6.27	-49.68
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C1	REAL300017449718	0	43	-1.0	-44.29	353.40	5.37	-38.92
CCC(CC)(NS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017449719	0	44	-1.0	-43.91	338.67	7.04	-36.87
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C=C1	REAL300017449720	0	48	-1.0	-45.23	384.30	1.47	-43.76
CCC(CC)(NS(=O)(=O)CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017449721	0	37	-1.0	-57.24	309.47	5.57	-51.67
CCOC(=O)C(=O)C1=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=CN1C	REAL300017449722	0	46	-1.0	-60.00	368.50	5.31	-54.69
CCC(CC)(NS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017449723	0	38	-1.0	-60.24	310.01	4.70	-55.54
CCC(CC)(NS(=O)(=O)C1=CC=C(C(F)F)C=C1)C(=O)[O-]	REAL300017449724	0	37	-1.0	-54.03	298.26	5.04	-48.99
CCC(CC)(NS(=O)(=O)C1=CC=C(Cl)N=C1C)C(=O)[O-]	REAL300017449725	0	36	-1.0	-50.07	288.77	3.12	-46.95
CCC(CC)(NS(=O)(=O)C1=C(Br)N(C)C(C)=N1)C(=O)[O-]	REAL300017449726	0	37	-1.0	-61.52	309.35	4.15	-57.37
CCC(CC)([N-]S(=O)(=O)C1=C(Br)N(C)C(C)=N1)C(=O)[O-]	REAL300017449726	1	36	-2.0	-139.69	315.46	3.67	-136.02
CCC(CC)(NS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017449727	0	35	-1.0	-47.26	289.82	2.83	-44.43
CCC(CC)(NS(=O)(=O)CC(C)(C)C(=O)OC)C(=O)[O-]	REAL300017449728	0	42	-1.0	-53.69	317.65	4.16	-49.53
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C1	REAL300017449729	0	47	-1.0	-62.05	358.85	4.85	-57.20
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)OC)C=C1F)C(=O)[O-]	REAL300017449730	0	40	-1.0	-40.99	328.02	4.72	-36.27
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1OC)C(=O)[O-]	REAL300017449731	0	45	-1.0	-46.95	365.51	3.57	-43.38
CCC(CC)(NS(=O)(=O)C1=CC=C(C)C(C(=O)OC(C)C)=C1)C(=O)[O-]	REAL300017449732	0	49	-1.0	-56.18	379.97	6.91	-49.27
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C=C1	REAL300017449733	0	46	-1.0	-58.37	370.71	3.31	-55.06
CCC(CC)(NS(=O)(=O)CC1(C(=O)OC)CCCC1)C(=O)[O-]	REAL300017449734	0	46	-1.0	-39.95	334.95	5.45	-34.50
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC(COC)=C1)C(=O)[O-]	REAL300017449735	0	41	-1.0	-54.71	338.27	4.30	-50.41
CCC(CC)(NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C)=C1)C(=O)[O-]	REAL300017449736	0	40	-1.0	-51.36	321.99	5.70	-45.66
CCC(CC)(NS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C(=O)[O-]	REAL300017449737	0	45	-1.0	-54.02	374.25	7.49	-46.53
CCC(CC)(NS(=O)(=O)C1=CC=CC(CC(=O)OC)=C1)C(=O)[O-]	REAL300017449738	0	43	-1.0	-61.57	343.51	5.48	-56.09
CCC(CC)(NS(=O)(=O)CC12CCC(CC1)C2)C(=O)[O-]	REAL300017449739	0	44	-1.0	-58.88	313.21	5.77	-53.11
CCC(CC)(NS(=O)(=O)CCC1=CC=CC=C1Br)C(=O)[O-]	REAL300017449740	0	40	-1.0	-41.00	328.83	5.72	-35.28
CCC(CC)(NS(=O)(=O)CC1(C(=O)OC)CCC1)C(=O)[O-]	REAL300017449741	0	43	-1.0	-40.19	329.81	4.14	-36.05
CCC(CC)(NS(=O)(=O)C1=CC=C(C(F)(F)F)S1)C(=O)[O-]	REAL300017449742	0	34	-1.0	-36.17	298.48	3.98	-32.19
CCC(CC)(NS(=O)(=O)C1=CC(COC)=CC(C(=O)OC)=C1)C(=O)[O-]	REAL300017449743	0	47	-1.0	-61.41	376.34	4.43	-56.98
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C1	REAL300017449744	0	50	-1.0	-61.09	398.20	5.36	-55.73
CCC(CC)(NS(=O)(=O)CC1(C(=O)OC)CCCCC1)C(=O)[O-]	REAL300017449745	0	49	-1.0	-63.37	353.05	5.67	-57.70
CCC(CC)(NS(=O)(=O)C1=C(OC)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017449746	0	42	-1.0	-58.95	339.28	4.70	-54.25
CCC(CC)([N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449747	0	35	-2.0	-142.87	302.37	2.93	-139.94
CCC(CC)(NS(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449747	1	36	-1.0	-46.30	295.48	2.64	-43.66
CCC(CC)(NS(=O)(=O)C1=CNC2=CC=CC=C12)C(=O)[O-]	REAL300017449748	0	38	-1.0	-44.27	304.42	3.63	-40.64
CCC(CC)(NS(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1)C(=O)[O-]	REAL300017449749	0	47	-1.0	-60.14	366.43	7.89	-52.25
CCC(CC)(NS(=O)(=O)CC1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017449750	0	37	-1.0	-41.31	319.29	5.45	-35.86
CCC(CC)(NS(=O)(=O)CC1=CC=CC(F)=C1Br)C(=O)[O-]	REAL300017449751	0	37	-1.0	-41.86	310.17	5.04	-36.82
CCC(CC)(NS(=O)(=O)C1=C(Br)C=CC(OC)=C1F)C(=O)[O-]	REAL300017449752	0	38	-1.0	-62.55	317.36	4.30	-58.25
CCC(CC)([N-]S(=O)(=O)C1=C(Br)C=CC(OC)=C1F)C(=O)[O-]	REAL300017449752	1	37	-2.0	-137.28	322.41	4.55	-132.73
CCC(CC)(NS(=O)(=O)CC1=C(C)C=C(C#N)C=C1C)C(=O)[O-]	REAL300017449753	0	44	-1.0	-57.34	340.68	6.51	-50.83
CCC(CC)(NS(=O)(=O)CCC(C)(C)C1CC1)C(=O)[O-]	REAL300017449754	0	46	-1.0	-57.45	332.95	5.75	-51.70
CCC(CC)(NS(=O)(=O)C=CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017449755	0	38	-1.0	-42.21	316.34	5.54	-36.67
CCC(CC)(NS(=O)(=O)CCCC(C)(F)F)C(=O)[O-]	REAL300017449756	0	39	-1.0	-37.83	306.57	3.99	-33.84
CCC(CC)(NS(=O)(=O)CCCC1=CC=CC=C1)C(=O)[O-]	REAL300017449757	0	43	-1.0	-39.09	334.13	6.06	-33.03
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017449758	0	36	-2.0	-104.48	308.30	4.76	-99.72
CCC(CC)([N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017449758	1	35	-3.0	-189.29	318.50	4.88	-184.41
CCC(CC)(NS(=O)(=O)C1=C(C)OC(C(N)=O)=C1)C(=O)[O-]	REAL300017449759	0	38	-1.0	-45.66	306.16	-0.47	-46.13
CCC(CC)(NS(=O)(=O)C1=CC(CC(=O)[O-])=CC(OC)=C1OC)C(=O)[O-]	REAL300017449760	0	47	-2.0	-114.76	365.71	5.21	-109.55
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC)C(=O)[O-]	REAL300017449761	0	40	-2.0	-110.63	325.58	4.60	-106.03
CCC(CC)(NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017449762	0	36	-2.0	-103.48	298.58	4.78	-98.70
CCCC1=CC=CC=C1S(=O)(=O)NC(CC)(CC)C(=O)[O-]	REAL300017449763	0	43	-1.0	-58.73	314.61	6.40	-52.33
CCC(CC)(NS(=O)(=O)CC1=NOC2=C1CCCC2)C(=O)[O-]	REAL300017449764	0	43	-1.0	-63.32	330.89	5.02	-58.30
CCC(CC)(NS(=O)(=O)C1=CSC=C1C(F)F)C(=O)[O-]	REAL300017449765	0	34	-1.0	-52.92	274.75	4.02	-48.90
CCC(CC)(NS(=O)(=O)CCC1=CC=CC(F)=C1)C(=O)[O-]	REAL300017449766	0	40	-1.0	-39.28	318.76	5.40	-33.88
CCC(CC)(NS(=O)(=O)C1=C(C)N(CC2=CC=CC=C2)N=C1C)C(=O)[O-]	REAL300017449767	0	50	-1.0	-52.66	377.33	6.57	-46.09
CCC(CC)(NS(=O)(=O)C1=CC=CC2=CC=NC=C21)C(=O)[O-]	REAL300017449768	0	39	-1.0	-59.53	300.21	4.41	-55.12
CCC(CC)(NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCN2C(C)=O)C(=O)[O-]	REAL300017449769	0	54	-1.0	-54.17	391.15	6.01	-48.16
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)OC)=CN1C)C(=O)[O-]	REAL300017449770	0	41	-1.0	-56.82	327.40	4.29	-52.53
CCC(CC)(NS(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1)C(=O)[O-]	REAL300017449771	0	48	-1.0	-55.47	361.39	4.20	-51.27
CCC(CC)(NS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1)C(=O)[O-]	REAL300017449772	0	49	-1.0	-54.32	374.67	6.24	-48.08
CCC(=O)N1CCC2=CC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C=C21	REAL300017449773	0	48	-1.0	-56.22	365.37	5.57	-50.65
CCC(CC)(NS(=O)(=O)C1=CN(C2CCC2)N=C1)C(=O)[O-]	REAL300017449774	0	41	-1.0	-55.22	316.42	3.65	-51.57
CCC(CC)(NS(=O)(=O)C1=CC=NN1C1CCC1)C(=O)[O-]	REAL300017449775	0	41	-1.0	-56.53	314.72	3.91	-52.62
CCC(CC)(NS(=O)(=O)C1=CC=NN1CC1CCC1)C(=O)[O-]	REAL300017449776	0	44	-1.0	-46.12	334.93	4.33	-41.79
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449777	0	38	-3.0	-176.29	323.51	5.18	-171.11
CCC(CC)(NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1O)C(=O)[O-]	REAL300017449778	0	40	-2.0	-104.75	320.21	3.87	-100.88
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-])C(=O)[O-]	REAL300017449779	0	36	-3.0	-191.52	298.51	3.34	-188.18
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O)C(=O)[O-]	REAL300017449779	1	37	-2.0	-123.66	300.21	2.48	-121.18
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1)C(=O)[O-]	REAL300017449780	0	35	-2.0	-109.07	295.00	2.97	-106.10
CCC(CC)(NS(=O)(=O)C1=C(C)NN=C1C(=O)[O-])C(=O)[O-]	REAL300017449781	0	36	-2.0	-142.69	281.19	1.96	-140.73
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1C)C(=O)[O-]	REAL300017449782	0	39	-2.0	-116.68	314.21	5.16	-111.52
CCC(CC)(NS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449783	0	33	-2.0	-110.73	297.67	3.60	-107.13
CCC(CC)(NS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1)C(=O)[O-]	REAL300017449784	0	40	-1.0	-53.50	333.02	4.98	-48.52
CCC(CC)(NS(=O)(=O)C1=CC=C2NC(=O)COC2=C1)C(=O)[O-]	REAL300017449785	0	40	-1.0	-55.42	313.49	1.16	-54.26
CCC(CC)([N-]S(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017449786	0	30	-2.0	-123.87	275.78	2.85	-121.02
CCC(CC)(NS(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017449786	1	31	-1.0	-54.08	269.79	3.06	-51.02
CCC(CC)(NS(=O)(=O)C1=CN=C2CCCCN12)C(=O)[O-]	REAL300017449787	0	41	-1.0	-49.94	313.12	3.88	-46.06
CCC(CC)(NS(=O)(=O)C1=CC(F)=C(OC)C(F)=C1)C(=O)[O-]	REAL300017449788	0	38	-1.0	-36.80	311.06	3.22	-33.58
CCC(CC)(NS(=O)(=O)C1=CC(F)=C(OC)C=C1F)C(=O)[O-]	REAL300017449789	0	38	-1.0	-56.53	307.71	3.61	-52.92
CCCCCOC1=CC=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C=C1C(C)C	REAL300017449790	0	59	-1.0	-56.46	437.20	8.55	-47.91
CCC(CC)(NS(=O)(=O)C1=CC(C)=C(OC)C=C1C(C)C)C(=O)[O-]	REAL300017449791	0	50	-1.0	-59.37	363.68	5.86	-53.51
CCC(CC)(NS(=O)(=O)C1=CC(F)=CC=C1OC(C)C)C(=O)[O-]	REAL300017449792	0	44	-1.0	-61.75	337.58	5.48	-56.27
CCC(CC)(NS(=O)(=O)C1=C(C)SC=C1C)C(=O)[O-]	REAL300017449793	0	37	-1.0	-52.10	283.07	4.47	-47.63
CCC(CC)(NS(=O)(=O)C1=CC=CC2=C1OC(C)C2)C(=O)[O-]	REAL300017449794	0	42	-1.0	-62.55	317.33	4.54	-58.01
CCC(CC)(NS(=O)(=O)C1=CN=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017449795	0	42	-1.0	-41.10	334.01	3.34	-37.76
CCC(CC)(NS(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1)C(=O)[O-]	REAL300017449796	0	42	-1.0	-56.45	334.32	6.38	-50.07
CCC(CC)(NS(=O)(=O)C1=C(F)C=CC(F)=C1OC)C(=O)[O-]	REAL300017449797	0	38	-1.0	-58.21	301.86	4.40	-53.81
CCC(CC)([N-]S(=O)(=O)C1=C(F)C=CC(F)=C1OC)C(=O)[O-]	REAL300017449797	1	37	-2.0	-130.59	310.46	4.78	-125.81
CCC(CC)(NS(=O)(=O)C1=C(C)SC(C)=C1Br)C(=O)[O-]	REAL300017449798	0	37	-1.0	-54.10	311.88	5.43	-48.67
CCC(CC)(NS(=O)(=O)C1=C(Cl)C=C(C)C=C1Br)C(=O)[O-]	REAL300017449799	0	37	-1.0	-55.42	309.35	5.90	-49.52
CCC(CC)(NS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CCC2C)C(=O)[O-]	REAL300017449800	0	51	-1.0	-66.46	376.88	6.28	-60.18
CCC(CC)(NS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2)C(=O)[O-]	REAL300017449801	0	40	-1.0	-56.04	315.93	4.64	-51.40
CCC(CC)(NS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CC2C)C(=O)[O-]	REAL300017449802	0	48	-1.0	-54.52	363.91	5.21	-49.31
CCC(CC)(NS(=O)(=O)C1=CSC=C1Cl)C(=O)[O-]	REAL300017449803	0	31	-1.0	-36.82	272.77	3.44	-33.38
CCC(CC)(NS(=O)(=O)C1=CC(Br)=NN1C)C(=O)[O-]	REAL300017449804	0	34	-1.0	-39.41	287.43	1.74	-37.67
CCC(CC)(NS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017449805	0	36	-1.0	-48.95	300.62	3.22	-45.73
CCC(CC)(NS(=O)(=O)C1=C2N=CC=CN2N=C1C)C(=O)[O-]	REAL300017449806	0	39	-1.0	-51.87	305.36	3.57	-48.30
CCC(CC)(NS(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1)C(=O)[O-]	REAL300017449807	0	43	-1.0	-40.68	312.83	4.37	-36.31
CCC(CC)(NS(=O)(=O)C1=CNC2=CC(Br)=CC=C21)C(=O)[O-]	REAL300017449808	0	38	-1.0	-43.91	327.13	4.59	-39.32
CCC(CC)(NS(=O)(=O)C1=CC2=NON=C2C=C1)C(=O)[O-]	REAL300017449809	0	35	-1.0	-52.25	277.69	2.73	-49.52
CCC(CC)(NS(=O)(=O)C1=CC2=CC=CC=C2S1)C(=O)[O-]	REAL300017449810	0	37	-1.0	-43.50	304.63	5.21	-38.29
CCC(CC)(NS(=O)(=O)C1=CNC2=C(Br)C=CC=C12)C(=O)[O-]	REAL300017449811	0	38	-1.0	-54.69	318.37	4.43	-50.26
CCC(CC)(NS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12)C(=O)[O-]	REAL300017449812	0	37	-1.0	-65.64	312.48	3.75	-61.89
CCC(CC)(NS(=O)(=O)C1=CC(C2CC2)=NN1C)C(=O)[O-]	REAL300017449813	0	41	-1.0	-48.00	315.52	3.99	-44.01
CCC(CC)(NS(=O)(=O)C1=C(C)C=C(C)C(F)=C1C)C(=O)[O-]	REAL300017449814	0	43	-1.0	-49.83	320.67	6.50	-43.33
CCC(CC)(NS(=O)(=O)C1=CC=CC(OC)=C1OC)C(=O)[O-]	REAL300017449815	0	42	-1.0	-56.97	319.39	4.01	-52.96
CCC(CC)(NS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1)C(=O)[O-]	REAL300017449816	0	43	-1.0	-52.78	332.67	0.82	-51.96
CCC(CC)(NS(=O)(=O)C1=CC=C(Br)C(C#N)=C1)C(=O)[O-]	REAL300017449817	0	35	-1.0	-53.73	307.12	4.96	-48.77
CCC(CC)(NS(=O)(=O)C1=COC2=CC=CC=C12)C(=O)[O-]	REAL300017449818	0	37	-1.0	-54.78	292.70	4.28	-50.50
CCC(CC)(NS(=O)(=O)C1=C(F)C=CC(OC)=C1OC)C(=O)[O-]	REAL300017449819	0	42	-1.0	-59.67	329.00	4.28	-55.39
CCC(CC)([N-]S(=O)(=O)C1=CC(C(=O)OC)=C(Br)O1)C(=O)[O-]	REAL300017449820	0	36	-2.0	-119.40	332.09	3.71	-115.69
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)OC)=C(Br)O1)C(=O)[O-]	REAL300017449820	1	37	-1.0	-51.16	327.22	3.79	-47.37
CCC(CC)(NS(=O)(=O)C1=CN(C)N=C1C1CCCC1)C(=O)[O-]	REAL300017449821	0	47	-1.0	-54.95	349.20	4.59	-50.36
CCC(CC)(NS(=O)(=O)C1=C(C#N)SC2=CC=CC=C21)C(=O)[O-]	REAL300017449822	0	38	-1.0	-53.96	318.62	6.00	-47.96
CCC(CC)(NS(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449823	0	40	-2.0	-111.65	336.65	4.72	-106.93
CCC(CC)(NS(=O)(=O)C1=CN(C)N=C1C1CC1)C(=O)[O-]	REAL300017449824	0	41	-1.0	-54.94	314.86	3.56	-51.38
CCC(CC)(NC(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017449825	0	36	-1.0	-54.37	309.50	8.48	-45.89
CCC(CC)(NS(=O)(=O)C1=CC=C(OC(F)F)C=C1)C(=O)[O-]	REAL300017449826	0	38	-1.0	-43.14	304.43	3.25	-39.89
CCC(CC)(NS(=O)(=O)C1=CNC2=CC=C(Br)C=C21)C(=O)[O-]	REAL300017449827	0	38	-1.0	-42.37	323.93	4.49	-37.88
CCC(CC)(NS(=O)(=O)C1=C(F)C=CC2=C1OCO2)C(=O)[O-]	REAL300017449828	0	37	-1.0	-60.75	298.30	2.93	-57.82
CCC(CC)([N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2)C(=O)[O-]	REAL300017449828	1	36	-2.0	-136.02	303.47	3.40	-132.62
CCC(CC)(NS(=O)(=O)C1=C2N=NN(C)C2=CC=C1)C(=O)[O-]	REAL300017449829	0	39	-1.0	-62.21	311.18	2.58	-59.63
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-])C(=O)[O-]	REAL300017449830	0	34	-2.0	-100.01	302.35	3.71	-96.30
CCC(CC)(NS(=O)(=O)C1=CC(Br)=C(C)C=C1C)C(=O)[O-]	REAL300017449831	0	40	-1.0	-40.95	320.40	5.80	-35.15
CCC(CC)(NS(=O)(=O)N1CCCC(C)(C)C1)C(=O)[O-]	REAL300017449832	0	45	-1.0	-39.07	312.64	4.82	-34.25
CCC(CC)(NS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1)C(=O)[O-]	REAL300017449833	0	40	-1.0	-50.80	335.28	5.27	-45.53
CCC(CC)(NS(=O)(=O)C1=C2C=COC2=C(F)C=C1)C(=O)[O-]	REAL300017449834	0	37	-1.0	-55.48	297.93	4.29	-51.19
CCC(CC)(NS(=O)(=O)C1=CN(C)N=C1C1CCC1)C(=O)[O-]	REAL300017449835	0	44	-1.0	-54.88	333.01	4.06	-50.82
CCC(CC)(NS(=O)(=O)C1=CC(C(C)C)=CC=C1C(C)C)C(=O)[O-]	REAL300017449836	0	52	-1.0	-60.65	373.47	7.77	-52.88
CCC(CC)(NS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1)C(=O)[O-]	REAL300017449837	0	40	-1.0	-37.14	335.69	5.50	-31.64
CCC(CC)(NS(=O)(=O)C1=C(Cl)SC=C1)C(=O)[O-]	REAL300017449838	0	31	-1.0	-37.32	273.24	3.57	-33.75
CCC(CC)(NS(=O)(=O)C1=CN(CC2CCC2)N=C1)C(=O)[O-]	REAL300017449839	0	44	-1.0	-52.47	340.44	4.60	-47.87
CCC(CC)(NS(=O)(=O)C1=C(C2CC2)C=CS1)C(=O)[O-]	REAL300017449840	0	38	-1.0	-59.36	302.91	5.29	-54.07
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1)C(=O)[O-]	REAL300017449841	0	45	-1.0	-44.48	369.27	7.00	-37.48
CCC(CC)(NS(=O)(=O)C1=CC=C(C(C)(C)C(N)=O)C=C1)C(=O)[O-]	REAL300017449842	0	47	-1.0	-62.08	356.71	2.53	-59.55
CCC(CC)(NS(=O)(=O)C1=C(OC)C=CC2=CC=CN=C21)C(=O)[O-]	REAL300017449843	0	43	-1.0	-72.08	333.09	5.36	-66.72
CCCC1=CC=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C1	REAL300017449844	0	43	-1.0	-40.15	328.86	5.85	-34.30
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)OC)=NN1C)C(=O)[O-]	REAL300017449845	0	40	-1.0	-44.45	321.92	1.98	-42.47
CCC(CC)(NS(=O)(=O)C1=CC(F)=CC=C1C#N)C(=O)[O-]	REAL300017449846	0	35	-1.0	-37.77	294.68	3.96	-33.81
CCC(CC)(NS(=O)(=O)C1=C2CCCC2=NN1C)C(=O)[O-]	REAL300017449847	0	41	-1.0	-52.53	312.42	3.51	-49.02
CCC(CC)(NS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017449848	0	38	-1.0	-48.07	323.00	5.39	-42.68
CCC(CC)(NS(=O)(=O)C1=CC2=CC=C(C(=O)OC)C=C2C=C1)C(=O)[O-]	REAL300017449849	0	46	-1.0	-42.76	365.14	6.53	-36.23
CCC(CC)(NS(=O)(=O)C1=CC=NN1C(C)(C)C)C(=O)[O-]	REAL300017449850	0	43	-1.0	-46.53	318.13	3.33	-43.20
CCC(CC)(NS(=O)(=O)C1=CN(C(C)(C)C)N=C1)C(=O)[O-]	REAL300017449851	0	43	-1.0	-52.93	331.15	3.69	-49.24
CCC(CC)(NS(=O)(=O)C1=CNN=C1C1CCC1)C(=O)[O-]	REAL300017449852	0	41	-1.0	-53.28	308.55	2.79	-50.49
CCC(CC)(NS(=O)(=O)C1=CN=C(C(F)(F)F)C(C)=C1)C(=O)[O-]	REAL300017449853	0	39	-1.0	-49.17	313.74	3.73	-45.44
CCC(CC)(NS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017449854	0	37	-1.0	-35.41	309.03	4.68	-30.73
CCC(CC)(NS(=O)(=O)C1=CC=C(CF)C=C1)C(=O)[O-]	REAL300017449855	0	37	-1.0	-56.18	295.04	4.91	-51.27
CCC(CC)(NS(=O)(=O)C1=C(C(F)(F)F)SC=C1)C(=O)[O-]	REAL300017449856	0	34	-1.0	-55.49	282.80	4.20	-51.29
CCC(CC)(NS(=O)(=O)C1=CSC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017449857	0	34	-1.0	-35.52	296.97	3.78	-31.74
CCC(CC)(NS(=O)(=O)N1CCC(F)(F)CC1)C(=O)[O-]	REAL300017449858	0	39	-1.0	-55.76	294.03	3.45	-52.31
CCC(CC)(NS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1)C(=O)[O-]	REAL300017449859	0	37	-1.0	-51.41	319.46	5.61	-45.80
CCC(CC)(NS(=O)(=O)C1=CC=CC=C1C(F)F)C(=O)[O-]	REAL300017449860	0	37	-1.0	-64.34	280.21	5.27	-59.07
CCCC(=O)C1=CC=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C1	REAL300017449861	0	45	-1.0	-44.94	348.97	5.67	-39.27
CCC(CC)(NS(=O)(=O)C1=CC2=CC=CC=C2CCC1)C(=O)[O-]	REAL300017449862	0	45	-1.0	-59.78	329.57	6.95	-52.83
CCC(CC)(NS(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C)C(=O)[O-]	REAL300017449863	0	44	-1.0	-43.97	344.65	5.30	-38.67
CCC(CC)(NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1)C(=O)[O-]	REAL300017449864	0	40	-1.0	-52.69	329.26	5.20	-47.49
CCC(CC)(NS(=O)(=O)N1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017449865	0	40	-1.0	-55.52	302.13	5.13	-50.39
CCC(CC)(NS(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F)C(=O)[O-]	REAL300017449866	0	39	-1.0	-42.51	330.03	4.76	-37.75
CCC(CC)(NS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1)C(=O)[O-]	REAL300017449867	0	43	-1.0	-53.64	337.63	3.56	-50.08
CCC(CC)(NS(=O)(=O)C1=CSC=C1C(F)(F)F)C(=O)[O-]	REAL300017449868	0	34	-1.0	-54.34	279.45	4.21	-50.13
CCC(CC)(NS(=O)(=O)C1=CC=CC(C2CC2)=C1)C(=O)[O-]	REAL300017449869	0	41	-1.0	-55.01	315.94	6.28	-48.73
CCC(CC)(NS(=O)(=O)C1=C(OC)SC=C1)C(=O)[O-]	REAL300017449870	0	35	-1.0	-42.41	289.97	2.66	-39.75
CCC(CC)(NS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017449871	0	37	-1.0	-55.63	291.33	5.37	-50.26
CCC(CC)(NS(=O)(=O)C1=CC(C(=O)OC)=C(C)S1)C(=O)[O-]	REAL300017449872	0	40	-1.0	-51.94	332.55	4.45	-47.49
CCC(CC)(NS(=O)(=O)C1=CC=C(C2CC2)C=C1F)C(=O)[O-]	REAL300017449873	0	41	-1.0	-55.86	321.21	6.34	-49.52
CCC(CC)(NS(=O)(=O)C1=CC=NN1C1CCCC1)C(=O)[O-]	REAL300017449874	0	44	-1.0	-46.76	335.16	4.34	-42.42
CCC(C)N1N=CC=C1S(=O)(=O)NC(CC)(CC)C(=O)[O-]	REAL300017449875	0	43	-1.0	-40.33	323.65	3.64	-36.69
CCC(CC)(NS(=O)(=O)C1=CC=C(NC(=O)NC)C=C1)C(=O)[O-]	REAL300017449876	0	43	-1.0	-45.55	336.50	1.24	-44.31
CCC(CC)(NS(=O)(=O)C1=CC(S(C)(=O)=O)=CS1)C(=O)[O-]	REAL300017449877	0	37	-1.0	-49.26	318.19	0.24	-49.02
CCC(CC)(NS(=O)(=O)N(C)C1CCCCCC1)C(=O)[O-]	REAL300017449878	0	48	-1.0	-42.05	325.72	4.63	-37.42
CCC(CC)(NS(=O)(=O)C1=CC(F)=C(F)C=C1OC)C(=O)[O-]	REAL300017449879	0	38	-1.0	-39.32	309.28	4.10	-35.22
CCC(CC)(NS(=O)(=O)C1=CN(C)N=C1C1CCOCC1)C(=O)[O-]	REAL300017449880	0	48	-1.0	-55.00	358.59	2.82	-52.18
CCC(CC)(NS(=O)(=O)C1=CC=CC(C(C)(F)F)=C1)C(=O)[O-]	REAL300017449881	0	40	-1.0	-41.32	317.69	5.15	-36.17
CCC(CC)(NS(=O)(=O)C1=CC=CC(OC(F)F)=C1)C(=O)[O-]	REAL300017449882	0	38	-1.0	-54.42	305.82	3.63	-50.79
CCC(CC)(NS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300017449883	0	49	-1.0	-38.81	357.26	6.97	-31.84
CCC(CC)(NS(=O)(=O)C1=CC=C(OC)S1)C(=O)[O-]	REAL300017449884	0	35	-1.0	-39.67	289.69	2.23	-37.44
CCC(CC)(NS(=O)(=O)C1=C(C)C=C(C)C2=CC=CN=C21)C(=O)[O-]	REAL300017449885	0	45	-1.0	-69.19	332.77	6.51	-62.68
CCC(CC)(NS(=O)(=O)N1CCC(C(F)(F)F)CC1)C(=O)[O-]	REAL300017449886	0	42	-1.0	-55.81	309.73	3.91	-51.90
CCC(CC)(NS(=O)(=O)C1=CN(CCF)N=C1)C(=O)[O-]	REAL300017449887	0	37	-1.0	-52.24	299.18	2.66	-49.58
CCOCC1=CC=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C1	REAL300017449888	0	44	-1.0	-56.53	343.45	4.75	-51.78
CCC(CC)(NS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017449889	0	36	-2.0	-101.96	300.22	4.69	-97.27
CCC(CC)(NS(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017449890	0	36	-2.0	-106.74	305.81	4.72	-102.02
CCC(CC)(NS(=O)(=O)C1=CC(C2=CC=CC=C2)=NN1C)C(=O)[O-]	REAL300017449891	0	44	-1.0	-45.41	345.14	4.82	-40.59
CCC(CC)(NS(=O)(=O)C1=CN(C2CCCCC2)N=C1)C(=O)[O-]	REAL300017449892	0	47	-1.0	-54.47	352.86	4.92	-49.55
CCC(CC)(NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017449893	0	45	-1.0	-41.97	353.53	6.48	-35.49
CCC(CC)(NS(=O)(=O)C1=CC=CC=C1CF)C(=O)[O-]	REAL300017449894	0	37	-1.0	-57.32	280.33	4.87	-52.45
CCC(CC)(NS(=O)(=O)C1=CC(C)=C(Br)C(C)=C1)C(=O)[O-]	REAL300017449895	0	40	-1.0	-52.08	325.43	5.84	-46.24
CCN1N=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C1Cl	REAL300017449896	0	37	-1.0	-53.98	303.93	2.80	-51.18
CCC(CC)(NS(=O)(=O)C=CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017449897	0	38	-1.0	-42.15	320.37	5.63	-36.52
CCC(CC)(NS(=O)(=O)C1=CC2=C(SC(C(=O)OC)=C2)S1)C(=O)[O-]	REAL300017449898	0	40	-1.0	-52.91	351.57	5.33	-47.58
CCC(CC)([N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F)C(=O)[O-]	REAL300017449899	0	33	-2.0	-126.50	303.85	5.05	-121.45
CCC(CC)(NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C(=O)[O-]	REAL300017449900	0	36	-1.0	-38.71	308.74	3.16	-35.55
CCC(CC)([N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C(=O)[O-]	REAL300017449900	1	35	-2.0	-116.22	315.04	3.44	-112.78
CCC(CC)(NS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21)C(=O)[O-]	REAL300017449901	0	39	-1.0	-67.23	323.82	4.71	-62.52
CCC(CC)(NS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21)C(=O)[O-]	REAL300017449902	0	39	-1.0	-59.61	316.03	4.91	-54.70
CCC(CC)(NS(=O)(=O)C1=CC=C(C)C2=CC=CC=C21)C(=O)[O-]	REAL300017449903	0	43	-1.0	-59.85	321.09	6.73	-53.12
CCC(CC)(NS(=O)(=O)C1=C(OC)C=CC(Br)=C1F)C(=O)[O-]	REAL300017449904	0	38	-1.0	-64.30	313.76	4.88	-59.42
CCC(CC)([N-]S(=O)(=O)C1=C(OC)C=CC(Br)=C1F)C(=O)[O-]	REAL300017449904	1	37	-2.0	-132.81	325.90	5.02	-127.79
CCC(CC)(NS(=O)(=O)C1=CC=C(OCCF)C=C1)C(=O)[O-]	REAL300017449905	0	41	-1.0	-57.33	325.14	4.50	-52.83
CCC(CC)(NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)C(=O)N2C)C(=O)[O-]	REAL300017449906	0	48	-1.0	-55.21	367.93	5.51	-49.70
CCC(CC)(NS(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C(=O)[O-]	REAL300017449907	0	34	-1.0	-37.28	298.88	4.36	-32.92
CCC(CC)([N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C(=O)[O-]	REAL300017449907	1	33	-2.0	-123.30	300.98	4.94	-118.36
CCC(CC)(NS(=O)(=O)C1=CC(S(C)(=O)=O)=C(C)O1)C(=O)[O-]	REAL300017449908	0	40	-1.0	-55.65	332.37	0.18	-55.47
CCC(CC)(NS(=O)(=O)C1=CN(C)N=C1C1=CC=CC=C1)C(=O)[O-]	REAL300017449909	0	44	-1.0	-54.06	349.70	5.26	-48.80
CCC(CC)(NS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1)C(=O)[O-]	REAL300017449910	0	40	-1.0	-57.16	340.25	1.95	-55.21
CCC(CC)(NS(=O)(=O)C=CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017449911	0	38	-1.0	-54.59	307.73	5.55	-49.04
CCC(CC)(NS(=O)(=O)C=CC1=CC=CC(Br)=C1)C(=O)[O-]	REAL300017449912	0	38	-1.0	-39.78	323.39	5.73	-34.05
CCC(CC)(NS(=O)(=O)C=CC1=CC=C(Br)C=C1)C(=O)[O-]	REAL300017449913	0	38	-1.0	-54.00	322.61	6.11	-47.89
CCC(CC)(NS(=O)(=O)C1=CC=C(C2CC2)S1)C(=O)[O-]	REAL300017449914	0	38	-1.0	-55.67	310.21	5.42	-50.25
CCC(CC)(NS(=O)(=O)N1CCCCC1C(=O)OC)C(=O)[O-]	REAL300017449915	0	45	-1.0	-62.37	326.79	5.11	-57.26
CCC(CC)(NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C)C(=O)[O-]	REAL300017449916	0	56	-1.0	-43.40	394.11	7.78	-35.62
CCC(CC)(NS(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017449917	0	37	-1.0	-49.93	312.10	4.86	-45.07
CCC(CC)(NS(=O)(=O)C(C)=CC1=CC=C(OC)C=C1)C(=O)[O-]	REAL300017449918	0	45	-1.0	-42.15	345.57	4.84	-37.31
CCC(CC)(NS(=O)(=O)C1=CC=C(C=CC(=O)OC)C=C1)C(=O)[O-]	REAL300017449919	0	44	-1.0	-56.92	353.66	6.07	-50.85
CCOC(=O)C1=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=NN1	REAL300017449920	0	40	-1.0	-46.39	329.58	1.78	-44.61
CCOC(=O)C1=N[N-]C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C1	REAL300017449920	1	39	-2.0	-100.76	323.12	1.74	-99.02
CCOC(=O)C1=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=N[N-]1	REAL300017449920	1	39	-2.0	-100.67	323.19	1.73	-98.94
CCC(CC)(NS(=O)(=O)C1=C(OC)C(OC)=CS1)C(=O)[O-]	REAL300017449921	0	39	-1.0	-58.41	318.74	2.20	-56.21
CCC(CC)(NC(=O)N1C[C@H]2CC[C@@](C)(C1)C2(C)C)C(=O)[O-]	REAL300017449922	0	51	-1.0	-60.75	343.26	9.09	-51.66
CCC(CC)(NS(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C(=O)[O-]	REAL300017449923	0	46	-1.0	-57.75	314.97	5.00	-52.75
CCC(CC)(NS(=O)(=O)N(C)CCC1=CC=CC=C1)C(=O)[O-]	REAL300017449924	0	45	-1.0	-57.72	337.73	6.34	-51.38
CCC(CC)(NC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)[O-]	REAL300017449925	0	45	-1.0	-59.79	351.84	11.22	-48.57
CCC(CC)(NC(=O)N1CCC(CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300017449926	0	51	-1.0	-58.18	372.60	10.65	-47.53
CCC(CC)(NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-]	REAL300017449927	0	52	-1.0	-56.90	377.39	7.34	-49.56
CCC(CC)(NC(=O)N1CCC(C(=O)OC)CC1)C(=O)[O-]	REAL300017449928	0	44	-1.0	-63.99	329.25	7.21	-56.78
CCC(CC)(NC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)[O-]	REAL300017449929	0	41	-1.0	-63.34	314.29	3.19	-60.15
CCC(CC)(NC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C)C(=O)[O-]	REAL300017449930	0	53	-1.0	-60.93	391.24	7.81	-53.12
CCC(CC)(NC(=O)N1CCOC(C(=O)OC)C1)C(=O)[O-]	REAL300017449931	0	42	-1.0	-56.74	321.51	5.49	-51.25
CCC(CC)(NS(=O)(=O)C1=C(F)C=CC(Br)=C1OC)C(=O)[O-]	REAL300017449932	0	38	-1.0	-56.46	314.14	4.91	-51.55
CCC(CC)([N-]S(=O)(=O)C1=C(F)C=CC(Br)=C1OC)C(=O)[O-]	REAL300017449932	1	37	-2.0	-130.50	324.65	5.35	-125.15
CCC(CC)(NS(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F)C(=O)[O-]	REAL300017449933	0	38	-1.0	-55.16	311.23	4.77	-50.39
CCC(CC)(NS(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1)C(=O)[O-]	REAL300017449934	0	38	-1.0	-59.20	307.22	3.55	-55.65
CCC(CC)(NS(=O)(=O)C1=C2C=CC=CC2=NN1C)C(=O)[O-]	REAL300017449935	0	40	-1.0	-53.63	312.87	3.91	-49.72
CCC(CC)(NC(=O)N1CCC(OC(C)=O)CC1)C(=O)[O-]	REAL300017449936	0	44	-1.0	-59.81	330.21	7.33	-52.48
CCC(CC)(NS(=O)(=O)C1=CC=C2C(=C1)C=CN2C)C(=O)[O-]	REAL300017449937	0	41	-1.0	-59.64	320.48	5.81	-53.83
CCC(CC)(NS(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F)C(=O)[O-]	REAL300017449938	0	37	-1.0	-53.81	289.85	5.34	-48.47
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1)C(=O)[O-]	REAL300017449939	0	43	-1.0	-39.45	343.33	4.11	-35.34
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=C(Cl)S1)C(=O)[O-]	REAL300017449940	0	31	-1.0	-34.78	291.07	3.88	-30.90
CCC(CC)([N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1)C(=O)[O-]	REAL300017449940	1	30	-2.0	-115.58	299.10	4.28	-111.30
CCC(CC)(NS(=O)(=O)C1=C(Cl)N(C)N=C1)C(=O)[O-]	REAL300017449941	0	34	-1.0	-54.11	282.01	1.93	-52.18
CCC(CC)(NS(=O)(=O)C1=C(C)N(C2=CC=CC=C2)N=C1C)C(=O)[O-]	REAL300017449942	0	47	-1.0	-56.25	357.84	6.35	-49.90
CCC(CC)(NS(=O)(=O)C1=CC(C)=C2C(=C1)C(C)(C)C(=O)N2C)C(=O)[O-]	REAL300017449943	0	51	-1.0	-41.34	384.19	5.59	-35.75
CCC(CC)(NS(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21)C(=O)[O-]	REAL300017449944	0	37	-1.0	-54.37	318.38	5.46	-48.91
CCC(CC)(NS(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1)C(=O)[O-]	REAL300017449945	0	39	-1.0	-54.38	318.43	4.81	-49.57
CCC(CC)(NS(=O)(=O)N1CCC[C@H]1C(=O)OC)C(=O)[O-]	REAL300017449946	0	42	-1.0	-67.23	310.05	4.41	-62.82
CCC(CC)(NS(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017449947	0	45	-1.0	-60.73	352.22	6.85	-53.88
CCC(CC)(NS(=O)(=O)C1=CC=CC=C1C(C)(F)F)C(=O)[O-]	REAL300017449948	0	40	-1.0	-45.85	307.59	5.82	-40.03
CCC(CC)(NS(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1)C(=O)[O-]	REAL300017449949	0	39	-1.0	-61.31	317.60	2.52	-58.79
CCC(CC)(NS(=O)(=O)C1=CC=C(Cl)C2=NSN=C21)C(=O)[O-]	REAL300017449950	0	35	-1.0	-41.33	309.47	2.70	-38.63
CCC(CC)(NC(=O)N1CCCC(OC(C)=O)C1)C(=O)[O-]	REAL300017449951	0	44	-1.0	-65.62	330.25	7.32	-58.30
CCC(CC)(NS(=O)(=O)C1=CC=NN1COC)C(=O)[O-]	REAL300017449952	0	38	-1.0	-53.36	301.17	0.24	-53.12
CCC(CC)(NS(=O)(=O)C1=CN=C(Cl)C=C1C)C(=O)[O-]	REAL300017449953	0	36	-1.0	-40.50	297.90	3.43	-37.07
C=C(C)COC1=CC=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=C1	REAL300017449954	0	45	-1.0	-42.36	348.14	5.26	-37.10
CCN1C=C(S(=O)(=O)NC(CC)(CC)C(=O)[O-])C(C2CC2)=N1	REAL300017449955	0	44	-1.0	-54.79	336.35	4.42	-50.37
CCC(CC)(NS(=O)(=O)C1=C(C)C=CC2=NSN=C21)C(=O)[O-]	REAL300017449956	0	38	-1.0	-67.06	298.99	3.28	-63.78
CCC(CC)(NS(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1)C(=O)[O-]	REAL300017449957	0	40	-1.0	-54.03	329.39	6.84	-47.19
CCC(CC)(NS(=O)(=O)N1CCC(OC(C)=O)C1)C(=O)[O-]	REAL300017449958	0	42	-1.0	-58.12	320.91	3.56	-54.56
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017449959	0	44	-1.0	-53.49	357.53	7.98	-45.51
CCC1=CC(S(=O)(=O)NC(CC)(CC)C(=O)[O-])=CC=C1Br	REAL300017449960	0	40	-1.0	-38.20	324.76	5.55	-32.65
CCC(CC)(NS(=O)(=O)C1=CC(C)=NN1C1CCCC1)C(=O)[O-]	REAL300017449961	0	47	-1.0	-51.22	353.77	5.24	-45.98
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CS1)C(=O)[O-]	REAL300017449962	0	31	-1.0	-36.12	273.05	3.25	-32.87
CCC(CC)(NS(=O)(=O)C1=CC(CCOC)=CC=C1OC)C(=O)[O-]	REAL300017449963	0	48	-1.0	-63.17	367.94	4.38	-58.79
CCC(CC)(NS(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl)C(=O)[O-]	REAL300017449964	0	40	-1.0	-43.40	326.87	6.72	-36.68
CCC(CC)(NS(=O)(=O)C1=C2COCCC2=NN1C)C(=O)[O-]	REAL300017449965	0	42	-1.0	-51.43	318.58	1.70	-49.73
CCC(CC)(NS(=O)(=O)C1=CC=CC=C1C1CC1)C(=O)[O-]	REAL300017449966	0	41	-1.0	-59.44	303.26	5.96	-53.48
CCC(CC)(NS(=O)(=O)N1CCC(C)(C)CC1)C(=O)[O-]	REAL300017449967	0	45	-1.0	-56.08	306.59	4.03	-52.05
CCC(CC)(NS(=O)(=O)N1CCC(COC(C)=O)CC1)C(=O)[O-]	REAL300017449968	0	48	-1.0	-41.25	356.98	5.09	-36.16
CCC(CC)(NS(=O)(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)OC)C(=O)[O-]	REAL300017449969	0	48	-1.0	-60.84	363.58	4.34	-56.50
CCC(CC)(NS(=O)(=O)N1CCN(CC(F)F)CC1)C(=O)[O-]	REAL300017449970	0	44	-1.0	-47.83	328.57	1.87	-45.96
CCC(CC)(NS(=O)(=O)C1=CC=C(OC)N=C1C)C(=O)[O-]	REAL300017449971	0	40	-1.0	-52.61	304.06	1.20	-51.41
CCC(CC)(NS(=O)(=O)C1=CC(C)=CN=C1OC)C(=O)[O-]	REAL300017449972	0	40	-1.0	-57.45	310.63	1.84	-55.61
CCC(CC)(NS(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1)C(=O)[O-]	REAL300017449973	0	49	-1.0	-40.49	366.66	4.04	-36.45
CCC(CC)(NS(=O)(=O)C1=CC(Cl)=CN=C1OC)C(=O)[O-]	REAL300017449974	0	37	-1.0	-54.53	305.93	1.69	-52.84
CCC(CC)(NS(=O)(=O)C1=CN=C(OC)C(C)=C1)C(=O)[O-]	REAL300017449975	0	40	-1.0	-52.49	310.12	1.32	-51.17
CCC(CC)(NS(=O)(=O)C1=CN(CC(C)C)N=C1)C(=O)[O-]	REAL300017449976	0	43	-1.0	-56.27	333.89	4.07	-52.20
CCC(CC)(NS(=O)(=O)C1=CN(C(C)C)N=C1C)C(=O)[O-]	REAL300017449977	0	43	-1.0	-53.95	324.53	3.45	-50.50
CCC(CC)(NS(=O)(=O)C1=CSC(C(F)(F)F)=N1)C(=O)[O-]	REAL300017449978	0	33	-1.0	-50.53	290.66	2.10	-48.43
CCC(CC)(NS(=O)(=O)C1=C(C#N)C=CS1)C(=O)[O-]	REAL300017449979	0	32	-1.0	-46.35	279.39	3.59	-42.76
CCC(CC)(NS(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017449980	0	38	-1.0	-37.99	333.07	6.06	-31.93
CCC(CC)(NS(=O)(=O)C1=CC=NN1C(C)C)C(=O)[O-]	REAL300017449981	0	40	-1.0	-51.24	309.28	3.36	-47.88
CCC(CC)(NS(=O)(=O)C1=CN=C(C(=O)OC)C(C)=C1)C(=O)[O-]	REAL300017449982	0	42	-1.0	-50.98	330.09	3.31	-47.67
CCC(CC)(NS(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017449983	0	37	-1.0	-61.39	301.10	5.69	-55.70
CCC(CC)(NS(=O)(=O)C1=CC=NN1CC1CC1)C(=O)[O-]	REAL300017449984	0	41	-1.0	-51.76	312.42	4.24	-47.52
CCC(CC)(NS(=O)(=O)C1=CC=NN1C1=CC=CC=C1)C(=O)[O-]	REAL300017449985	0	41	-1.0	-53.83	316.53	5.18	-48.65
CCC(CC)(NS(=O)(=O)CC1=CC(OC)=NO1)C(=O)[O-]	REAL300017449986	0	37	-1.0	-37.32	298.50	0.08	-37.24
CCC(CC)(NS(=O)(=O)N1CCC2=CC=CN=C21)C(=O)[O-]	REAL300017449987	0	39	-1.0	-61.33	302.41	4.56	-56.77
CCC(CC)(NS(=O)(=O)C1=C(C)N(C(C)C)N=C1)C(=O)[O-]	REAL300017449988	0	43	-1.0	-59.71	324.74	3.51	-56.20
CCC(CC)(NS(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1)C(=O)[O-]	REAL300017449989	0	41	-1.0	-38.85	324.56	5.80	-33.05
CCC(CC)(NS(=O)(=O)C1=CN=CC(C(F)F)=C1)C(=O)[O-]	REAL300017449990	0	36	-1.0	-41.63	291.82	2.62	-39.01
CCC(CC)(NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2C)C=C1)C(=O)[O-]	REAL300017449991	0	48	-1.0	-53.74	376.88	7.76	-45.98
CCC(CC)(NS(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1)C(=O)[O-]	REAL300017449992	0	41	-1.0	-58.83	324.00	6.21	-52.62
CCC(CC)(NC(=O)N1CCC(C(F)(F)F)CC1)C(=O)[O-]	REAL300017449993	0	41	-1.0	-58.23	311.82	7.36	-50.87
CCC(CC)(NS(=O)(=O)C1=CNC2=CC(Cl)=CC=C21)C(=O)[O-]	REAL300017449994	0	38	-1.0	-43.78	322.56	4.49	-39.29
CCC(CC)(NC(=O)N1CC=C(Br)CC1)C(=O)[O-]	REAL300017449995	0	36	-1.0	-54.89	287.67	7.07	-47.82
CCC(CC)(NS(=O)(=O)C1=CC(C(F)F)=CC=C1F)C(=O)[O-]	REAL300017449996	0	37	-1.0	-43.33	308.93	4.66	-38.67
CCC(CC)(NS(=O)(=O)N(C)C1CCS(=O)(=O)C1)C(=O)[O-]	REAL300017449997	0	42	-1.0	-63.03	317.93	0.31	-62.72
CCC(CC)(NS(=O)(=O)N1CC2CCC(C1)O2)C(=O)[O-]	REAL300017449998	0	41	-1.0	-55.16	290.14	2.72	-52.44
CCC(CC)(NS(=O)(=O)N1CCC(C#N)CC1)C(=O)[O-]	REAL300017449999	0	40	-1.0	-35.99	297.11	3.89	-32.10
CCC(CC)(NS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1)C(=O)[O-]	REAL300017450000	0	43	-2.0	-101.02	340.37	6.51	-94.51
COCC(C)(NS(=O)(=O)CC1=CC=C(C)C(F)=C1)C(=O)[O-]	REAL300017450408	0	38	-1.0	-43.57	320.36	3.75	-39.82
COCC(C)(NS(=O)(=O)C1=CC=C(CC#N)C=C1)C(=O)[O-]	REAL300017450409	0	36	-1.0	-55.84	309.63	3.34	-52.50
COCC(C)(NS(=O)(=O)C1=CC(F)=C(F)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017450410	0	38	-1.0	-45.67	333.11	2.99	-42.68
COCC(C)(NS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2)C(=O)[O-]	REAL300017450411	0	44	-1.0	-50.83	351.76	3.68	-47.15
COCC(C)(NS(=O)(=O)N1CCC2(CCCCC2)CC1)C(=O)[O-]	REAL300017450412	0	50	-1.0	-57.72	357.96	4.70	-53.02
COCC(C)(NS(=O)(=O)C1=CC=CC2=CC=C(C)N=C21)C(=O)[O-]	REAL300017450413	0	40	-1.0	-52.40	333.53	3.04	-49.36
COCC(C)(NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450414	0	40	-1.0	-53.47	334.66	4.21	-49.26
COCC(C)(NS(=O)(=O)C1=CN(C2CCOCC2)N=C1)C(=O)[O-]	REAL300017450415	0	43	-1.0	-49.11	345.60	0.65	-48.46
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NC(C)(COC)C(=O)[O-]	REAL300017450416	0	46	-1.0	-46.95	393.84	3.14	-43.81
CCCN1C=NC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1	REAL300017450417	0	38	-1.0	-51.36	317.72	3.59	-47.77
COCC(C)(NS(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017450418	0	33	-1.0	-38.26	319.62	2.77	-35.49
COCC(C)([N-]S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017450418	1	32	-2.0	-112.35	321.72	3.31	-109.04
COCC(C)(NS(=O)(=O)C1=C(C#N)SC=C1)C(=O)[O-]	REAL300017450419	0	30	-1.0	-41.98	284.55	1.25	-40.73
COCC(C)(NS(=O)(=O)CC1CCC(F)CC1)C(=O)[O-]	REAL300017450420	0	41	-1.0	-43.84	317.64	3.62	-40.22
COCC(C)(NS(=O)(=O)C1=CC=C(Cl)C(C)=C1)C(=O)[O-]	REAL300017450421	0	35	-1.0	-46.19	302.86	3.26	-42.93
COCC(C)(NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1)C(=O)[O-]	REAL300017450422	0	38	-1.0	-55.91	315.51	3.16	-52.75
COCC(C)(NS(=O)(=O)C1=CC=C(C2=NC(C)=CS2)C=C1)C(=O)[O-]	REAL300017450423	0	41	-1.0	-49.03	353.33	3.78	-45.25
COCC(C)(NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017450424	0	38	-1.0	-46.25	348.68	2.99	-43.26
COCC(C)([N-]S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017450424	1	37	-2.0	-126.03	350.87	3.52	-122.51
COCC(C)(NS(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1F)C(=O)[O-]	REAL300017450425	0	41	-1.0	-48.62	352.48	3.17	-45.45
COCC(C)(NS(=O)(=O)CC1=CC=CC(Br)=C1C)C(=O)[O-]	REAL300017450426	0	38	-1.0	-42.79	326.18	4.21	-38.58
COCC(C)(NS(=O)(=O)CC1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017450427	0	35	-1.0	-43.59	313.48	3.57	-40.02
COCC(C)(NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1)C(=O)[O-]	REAL300017450428	0	32	-1.0	-44.37	305.53	3.38	-40.99
COCC(C)(NS(=O)(=O)C1=CC(C)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017450429	0	39	-1.0	-56.32	323.38	-0.32	-56.64
COCC(C)(NS(=O)(=O)C1=CC=C(C(C)(C)C(=O)OC)C=C1)C(=O)[O-]	REAL300017450430	0	47	-1.0	-52.32	377.26	4.51	-47.81
CCC1CCN(S(=O)(=O)NC(C)(COC)C(=O)[O-])CC1	REAL300017450431	0	43	-1.0	-42.15	321.64	3.24	-38.91
COCC(C)(NS(=O)(=O)CCC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017450432	0	38	-1.0	-42.22	321.54	3.90	-38.32
COCC(C)(NS(=O)(=O)CCC1=CC=CC=C1F)C(=O)[O-]	REAL300017450433	0	38	-1.0	-46.88	320.70	3.86	-43.02
COCC(C)(NS(=O)(=O)CCC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017450434	0	38	-1.0	-45.10	327.80	4.21	-40.89
COCC(C)(NS(=O)(=O)C1=CC2=C(C=C1OC)CCCNC2=O)C(=O)[O-]	REAL300017450435	0	47	-1.0	-52.71	375.27	1.05	-51.66
COCC(C)(NS(=O)(=O)C1=CC2=C(CCN(C(C)=O)C2)S1)C(=O)[O-]	REAL300017450436	0	43	-1.0	-52.62	359.95	2.83	-49.79
COCC(C)(NS(=O)(=O)C1=C(C)C2=CC(C#N)=CC=C2S1)C(=O)[O-]	REAL300017450437	0	39	-1.0	-49.15	343.56	4.76	-44.39
COCC(C)(NS(=O)(=O)N1CCC(OC)CC1)C(=O)[O-]	REAL300017450438	0	41	-1.0	-58.16	316.31	0.82	-57.34
COCC(C)(NS(=O)(=O)CC1=CC(F)=CC=C1Br)C(=O)[O-]	REAL300017450439	0	35	-1.0	-43.24	316.76	3.69	-39.55
CCC(C)OC1=CC=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1	REAL300017450440	0	45	-1.0	-58.20	360.95	4.40	-53.80
COCC(C)(NS(=O)(=O)CC(C)CC(F)(F)F)C(=O)[O-]	REAL300017450441	0	37	-1.0	-39.00	305.84	2.50	-36.50
COCC(C)(NS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1)C(=O)[O-]	REAL300017450442	0	39	-1.0	-48.21	335.50	4.09	-44.12
COCC(C)(NS(=O)(=O)C1=CC(C2=NC(C)=CO2)=CC=C1C)C(=O)[O-]	REAL300017450443	0	44	-1.0	-49.85	365.76	1.63	-48.22
COCC(C)(NS(=O)(=O)C1=CC=C(F)C=C1OC)C(=O)[O-]	REAL300017450444	0	36	-1.0	-43.47	305.86	2.10	-41.37
COCC(C)(NS(=O)(=O)C1=CC(C)=C(C(=O)OC)O1)C(=O)[O-]	REAL300017450445	0	38	-1.0	-45.23	328.03	1.92	-43.31
COCC(C)([N-]S(=O)(=O)C1=CC(C)=C(C(=O)OC)O1)C(=O)[O-]	REAL300017450445	1	37	-2.0	-117.79	333.08	1.73	-116.06
CCC1=NC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=CN1CC1CC1	REAL300017450446	0	45	-1.0	-62.30	365.34	4.84	-57.46
COCC(C)(NS(=O)(=O)C1=CC=C2CN(C(C)=O)CC2=C1)C(=O)[O-]	REAL300017450447	0	43	-1.0	-55.57	351.19	2.75	-52.82
COCC(C)(NS(=O)(=O)C1=CN=C(C2CC2)S1)C(=O)[O-]	REAL300017450448	0	35	-1.0	-47.14	308.55	1.84	-45.30
COCC(C)(NS(=O)(=O)C1=CN=C2NC=C(Br)C=C12)C(=O)[O-]	REAL300017450449	0	35	-1.0	-56.22	319.69	1.96	-54.26
CCCOC1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C1C(C)C	REAL300017450450	0	51	-1.0	-48.04	398.84	5.28	-42.76
COCC(C)(NS(=O)(=O)C1=CC=C(C)C([N+](=O)[O-])=C1C)C(=O)[O-]	REAL300017450451	0	40	-1.0	-44.15	336.91	4.13	-40.02
COCC(C)(NS(=O)(=O)C1=C(C2CC2)C=NN1C)C(=O)[O-]	REAL300017450452	0	39	-1.0	-45.85	313.13	1.92	-43.93
COCC(C)(NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1)C(=O)[O-]	REAL300017450453	0	45	-1.0	-54.36	371.95	4.87	-49.49
COCC(C)(NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1)C(=O)[O-]	REAL300017450454	0	46	-1.0	-49.65	385.69	5.54	-44.11
COCC(C)(NS(=O)(=O)CC(OC)C1=CC=C(F)C=C1)C(=O)[O-]	REAL300017450455	0	42	-1.0	-42.59	351.46	3.58	-39.01
COCC(C)(NS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2)C(=O)[O-]	REAL300017450456	0	44	-1.0	-51.40	351.38	3.68	-47.72
COCC(C)(NS(=O)(=O)C1=CC=C(NC(=O)OC)C(Cl)=C1)C(=O)[O-]	REAL300017450457	0	40	-1.0	-47.64	348.97	1.13	-46.51
COCC(C)(NS(=O)(=O)C1=CC=CC2=C(C(=O)OC)C=CC=C12)C(=O)[O-]	REAL300017450458	0	44	-1.0	-49.45	362.20	4.86	-44.59
COCC(C)(NS(=O)(=O)C1=CC=C(NC(=O)OC)C(C)=C1)C(=O)[O-]	REAL300017450459	0	43	-1.0	-51.18	353.44	1.42	-49.76
COCC(C)(NS(=O)(=O)CC1(C(F)F)CCCC1)C(=O)[O-]	REAL300017450460	0	41	-1.0	-40.87	319.12	3.52	-37.35
CCOC1(CS(=O)(=O)NC(C)(COC)C(=O)[O-])CCOCC1	REAL300017450461	0	46	-1.0	-42.40	345.20	1.15	-41.25
CCOC(CS(=O)(=O)NC(C)(COC)C(=O)[O-])C1CC1	REAL300017450462	0	42	-1.0	-44.27	333.65	2.76	-41.51
COCC(C)(NS(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017450463	0	38	-1.0	-46.16	338.36	2.55	-43.61
COCC(C)([N-]S(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017450463	1	37	-2.0	-125.25	340.55	3.08	-122.17
COCC(C)(NS(=O)(=O)C1=CC2=C(C=C1Cl)N(C(C)=O)CC2)C(=O)[O-]	REAL300017450464	0	43	-1.0	-55.76	364.70	3.41	-52.35
COCC(C)(NS(=O)(=O)C1=CC(C(F)(F)F)=NN1C)C(=O)[O-]	REAL300017450465	0	35	-1.0	-42.80	309.35	0.83	-41.97
COCC(C)(NS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017450466	0	43	-1.0	-61.62	370.22	6.79	-54.83
COCC(C)(NS(=O)(=O)C1=CC(F)=C(Br)C=C1C)C(=O)[O-]	REAL300017450467	0	35	-1.0	-40.89	312.41	3.05	-37.84
COCC(C)(NS(=O)(=O)C1=CC=CC(C)=C1Br)C(=O)[O-]	REAL300017450468	0	35	-1.0	-43.44	306.93	3.07	-40.37
COCC(C)(NS(=O)(=O)C1=CC=CC(F)=C1C(=O)OC)C(=O)[O-]	REAL300017450469	0	38	-1.0	-60.15	329.30	3.77	-56.38
COCC(C)(NS(=O)(=O)C1=CN(C2CCOC2)N=C1)C(=O)[O-]	REAL300017450470	0	40	-1.0	-48.32	326.48	-0.10	-48.42
COCC(C)(NS(=O)(=O)C1=CC(Br)=CC(OC)=C1)C(=O)[O-]	REAL300017450471	0	36	-1.0	-47.05	318.29	2.17	-44.88
COCC(C)(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(OC)=C1)C(=O)[O-]	REAL300017450472	0	38	-1.0	-46.27	323.75	2.93	-43.34
COCC(C)(NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C)C(=O)[O-]	REAL300017450473	0	38	-1.0	-60.74	325.59	4.49	-56.25
COCCN1C=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=N1	REAL300017450474	0	39	-1.0	-49.54	328.23	-0.27	-49.81
COCC(C)(NS(=O)(=O)C1=C(C)N(CC2CC2)N=C1C)C(=O)[O-]	REAL300017450475	0	45	-1.0	-54.70	362.50	3.85	-50.85
COCC(C)(NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1)C(=O)[O-]	REAL300017450476	0	39	-1.0	-52.87	331.28	2.76	-50.11
COCC(C)(NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1)C(=O)[O-]	REAL300017450477	0	40	-1.0	-43.15	343.35	4.50	-38.65
COCC(C)(NS(=O)(=O)C1=CC=C(F)C(Br)=C1)C(=O)[O-]	REAL300017450478	0	32	-1.0	-45.22	295.23	2.85	-42.37
COCC(C)(NS(=O)(=O)CC1=CC=C(F)C=C1F)C(=O)[O-]	REAL300017450479	0	35	-1.0	-43.05	305.14	3.30	-39.75
COCC(C)(NS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1)C(=O)[O-]	REAL300017450480	0	39	-1.0	-62.99	332.06	0.12	-62.87
CCN1C(=O)OC2=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=CC=C21	REAL300017450481	0	41	-1.0	-51.32	343.31	3.14	-48.18
COCC(C)(NS(=O)(=O)C1=CC=CC(Br)=C1C)C(=O)[O-]	REAL300017450482	0	35	-1.0	-42.84	306.67	3.47	-39.37
COCC1=CC=CC=C1S(=O)(=O)NC(C)(COC)C(=O)[O-]	REAL300017450483	0	39	-1.0	-44.15	314.66	1.72	-42.43
COCC(C)(NS(=O)(=O)C1=CC=C(Br)C(OC)=C1)C(=O)[O-]	REAL300017450484	0	36	-1.0	-46.07	318.12	2.16	-43.91
COCC(C)(NS(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017450485	0	35	-1.0	-52.83	343.12	-0.97	-53.80
COCC(C)(NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1)C(=O)[O-]	REAL300017450486	0	35	-1.0	-52.49	312.36	1.19	-51.30
COCC(C)(NS(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1)C(=O)[O-]	REAL300017450487	0	43	-1.0	-48.43	344.97	3.50	-44.93
CCC1=CC=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1	REAL300017450488	0	38	-1.0	-49.37	310.29	3.60	-45.77
COCC(C)(NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1)C(=O)[O-]	REAL300017450489	0	40	-1.0	-50.52	347.13	-0.91	-51.43
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C1F	REAL300017450490	0	43	-1.0	-49.35	368.61	0.00	-49.35
CCC(=O)NCC1=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=CC=C1OC	REAL300017450491	0	49	-1.0	-53.61	399.13	1.35	-52.26
CCC1=CC=C(CS(=O)(=O)NC(C)(COC)C(=O)[O-])C=C1	REAL300017450492	0	41	-1.0	-44.32	336.10	4.64	-39.68
COCC(C)(NS(=O)(=O)C1=CC(OC)=CC=C1Br)C(=O)[O-]	REAL300017450493	0	36	-1.0	-44.78	316.68	1.87	-42.91
COCC(C)(NS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1)C(=O)[O-]	REAL300017450494	0	47	-1.0	-49.64	381.94	2.63	-47.01
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1	REAL300017450495	0	41	-1.0	-56.66	350.39	0.61	-56.05
COCC(C)(NS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1)C(=O)[O-]	REAL300017450496	0	34	-1.0	-46.08	315.71	2.15	-43.93
COCC(C)(NS(=O)(=O)C1=CC=C(Br)C(C(C)=O)=C1)C(=O)[O-]	REAL300017450497	0	37	-1.0	-46.26	325.74	3.22	-43.04
COCC(C)(NS(=O)(=O)C1=CC(C(C)=O)=CC=C1Cl)C(=O)[O-]	REAL300017450498	0	37	-1.0	-57.74	327.97	2.78	-54.96
COCC(C)(NS(=O)(=O)C1=CC(Br)=CC(C#N)=C1)C(=O)[O-]	REAL300017450499	0	33	-1.0	-46.06	309.62	3.25	-42.81
CCOC1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C1Br	REAL300017450500	0	39	-1.0	-47.93	339.97	3.08	-44.85
COCC(C)(NS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017450501	0	46	-1.0	-42.97	387.12	1.76	-41.21
COCC(C)(NS(=O)(=O)CC1=C(F)C=CC=C1F)C(=O)[O-]	REAL300017450502	0	35	-1.0	-50.64	304.27	3.13	-47.51
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1	REAL300017450503	0	45	-1.0	-58.21	382.17	4.30	-53.91
COCC(C)(NS(=O)(=O)N1CCOC(C)(C)C1)C(=O)[O-]	REAL300017450504	0	41	-1.0	-56.15	314.75	1.23	-54.92
COCC(C)(NS(=O)(=O)C1=CC(C)=C(OC)C(C)=C1)C(=O)[O-]	REAL300017450505	0	42	-1.0	-48.28	340.83	3.22	-45.06
COCC(C)(NS(=O)(=O)C1=CC=C(OCCC(C)C)C=C1)C(=O)[O-]	REAL300017450506	0	48	-1.0	-48.12	378.83	4.55	-43.57
COCC(C)(NS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1)C(=O)[O-]	REAL300017450507	0	46	-1.0	-47.80	362.06	4.55	-43.25
COCC(C)(NS(=O)(=O)C1=CC=C(OCC(C)C)C=C1)C(=O)[O-]	REAL300017450508	0	45	-1.0	-48.28	359.87	3.94	-44.34
CCCOC1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C1	REAL300017450509	0	42	-1.0	-48.36	339.76	3.25	-45.11
COCC(C)(NS(=O)(=O)C1=CC=C(OC)C(Cl)=C1)C(=O)[O-]	REAL300017450510	0	36	-1.0	-48.32	313.74	2.05	-46.27
COCC(C)(NS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1)C(=O)[O-]	REAL300017450511	0	36	-1.0	-47.93	323.48	2.32	-45.61
COCC(C)(NS(=O)(=O)C1=CC=C(OC)C(C)=C1)C(=O)[O-]	REAL300017450512	0	39	-1.0	-48.68	317.78	2.23	-46.45
COCC(C)(NS(=O)(=O)C1=CC=C(OC(C)C)C(C)=C1)C(=O)[O-]	REAL300017450513	0	45	-1.0	-48.09	357.50	3.88	-44.21
COCC(C)(NS(=O)(=O)C1=CC=C(OC)C=C1C)C(=O)[O-]	REAL300017450514	0	39	-1.0	-45.31	317.29	1.83	-43.48
COCCOC1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C1	REAL300017450515	0	43	-1.0	-50.33	352.36	1.67	-48.66
COCCOC1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C1C	REAL300017450516	0	46	-1.0	-50.42	372.43	2.40	-48.02
COCC(C)(NS(=O)(=O)CC1=CC=CC=C1F)C(=O)[O-]	REAL300017450517	0	35	-1.0	-47.44	298.73	3.23	-44.21
C=CCNC(=O)C1=CC=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1	REAL300017450518	0	43	-1.0	-61.87	360.12	2.34	-59.53
COCC(C)(NS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1)C(=O)[O-]	REAL300017450519	0	47	-1.0	-51.52	371.78	1.77	-49.75
COCC(C)(NS(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1)C(=O)[O-]	REAL300017450520	0	42	-1.0	-58.54	339.28	2.09	-56.45
COCC(C)(NS(=O)(=O)C1=CC=C(C)C=C1Br)C(=O)[O-]	REAL300017450521	0	35	-1.0	-42.92	310.22	3.19	-39.73
COCC(C)(NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl)C(=O)[O-]	REAL300017450522	0	38	-1.0	-44.38	345.43	-0.13	-44.51
COCC(C)(NS(=O)(=O)C1=CC(Cl)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017450523	0	38	-1.0	-45.33	330.95	4.25	-41.08
COCC(C)(NS(=O)(=O)C1=CC=C(C#N)C(Cl)=C1)C(=O)[O-]	REAL300017450524	0	33	-1.0	-46.37	304.39	2.99	-43.38
COCC(C)(NS(=O)(=O)C1=CC=C(Br)C=C1C)C(=O)[O-]	REAL300017450525	0	35	-1.0	-41.40	308.78	3.12	-38.28
COCC(C)(NS(=O)(=O)C1=C([N+](=O)[O-])C=CC(C)=C1C)C(=O)[O-]	REAL300017450526	0	40	-1.0	-59.19	317.38	5.21	-53.98
COCC(C)(NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1Cl)C(=O)[O-]	REAL300017450527	0	38	-1.0	-45.81	338.82	3.08	-42.73
COCC(C)(NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1C)C(=O)[O-]	REAL300017450528	0	41	-1.0	-46.00	348.60	0.06	-45.94
COCC(C)(NS(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F)C(=O)[O-]	REAL300017450529	0	36	-1.0	-37.23	314.79	3.46	-33.77
COCC(C)(NS(=O)(=O)C1=CC=C(Cl)C(C#N)=C1)C(=O)[O-]	REAL300017450530	0	33	-1.0	-46.99	304.44	2.99	-44.00
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C1	REAL300017450531	0	48	-1.0	-51.72	376.72	3.88	-47.84
COCC(C)(NS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1)C(=O)[O-]	REAL300017450532	0	44	-1.0	-59.21	378.35	0.54	-58.67
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C1	REAL300017450533	0	40	-1.0	-51.88	343.98	-1.66	-53.54
COCC(C)(NS(=O)(=O)C1=CC=C(CCNC(C)=O)S1)C(=O)[O-]	REAL300017450534	0	42	-1.0	-56.73	364.75	1.24	-55.49
COCC(C)(NS(=O)(=O)C1=CC=C(C(=O)OC)O1)C(=O)[O-]	REAL300017450535	0	35	-1.0	-45.36	310.16	1.35	-44.01
COCC(C)([N-]S(=O)(=O)C1=CC=C(C(=O)OC)O1)C(=O)[O-]	REAL300017450535	1	34	-2.0	-115.12	315.06	1.25	-113.87
COCC(C)(NS(=O)(=O)C1=C(C)N=C(C)S1)C(=O)[O-]	REAL300017450536	0	34	-1.0	-45.45	294.63	0.65	-44.80
COCC(C)([N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450537	0	33	-2.0	-138.67	301.27	4.11	-134.56
COCC(C)(NS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450537	1	34	-1.0	-67.40	291.37	4.31	-63.09
COCC(C)(NS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1)C(=O)[O-]	REAL300017450538	0	35	-1.0	-39.59	326.69	4.21	-35.38
CCOC(=O)C1=C(C)C(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C(C)N1	REAL300017450539	0	45	-1.0	-54.20	367.37	3.04	-51.16
COCC(C)(NS(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017450540	0	32	-1.0	-51.39	289.21	3.18	-48.21
COCC(C)([N-]S(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017450540	1	31	-2.0	-125.90	295.21	3.24	-122.66
COCC(C)(NS(=O)(=O)C1=CC=C(C2=CSC(C)=N2)S1)C(=O)[O-]	REAL300017450541	0	38	-1.0	-48.87	348.08	2.85	-46.02
COCC(C)(NS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1)C(=O)[O-]	REAL300017450542	0	52	-1.0	-47.86	401.96	5.78	-42.08
COCC(C)(NS(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1)C(=O)[O-]	REAL300017450543	0	42	-1.0	-60.25	366.64	2.26	-57.99
COCC(C)(NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1C)C(=O)[O-]	REAL300017450544	0	41	-1.0	-48.80	342.51	3.18	-45.62
COCC(C)(NS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450545	0	34	-1.0	-55.12	305.06	4.64	-50.48
COCC(C)([N-]S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450545	1	33	-2.0	-126.87	311.47	4.46	-122.41
COCC(C)(NS(=O)(=O)C1=CC(OC)=C(OC)C=C1F)C(=O)[O-]	REAL300017450546	0	40	-1.0	-47.14	337.75	1.08	-46.06
COCC(C)(NS(=O)(=O)C1=CC(OC)=C(OC)C=C1C)C(=O)[O-]	REAL300017450547	0	43	-1.0	-48.22	347.43	1.97	-46.25
COCC(C)([N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450548	0	33	-2.0	-124.51	323.29	5.12	-119.39
COCC(C)(NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450548	1	34	-1.0	-50.25	314.91	5.01	-45.24
COCC(C)(NS(=O)(=O)C1=CC(C)=CC2=CC=CN=C21)C(=O)[O-]	REAL300017450549	0	40	-1.0	-52.55	334.71	3.07	-49.48
COCC(C)(NS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21)C(=O)[O-]	REAL300017450550	0	35	-1.0	-62.89	309.85	3.36	-59.53
COCC(C)(NS(=O)(=O)C1=CN(C)C(C(N)=O)=C1)C(=O)[O-]	REAL300017450551	0	37	-1.0	-50.84	312.32	-1.63	-52.47
COCC(C)(NS(=O)(=O)C1=CC=C(Cl)C=C1C)C(=O)[O-]	REAL300017450552	0	35	-1.0	-41.39	304.21	3.02	-38.37
CCOC(=O)C1CCCN1S(=O)(=O)NC(C)(COC)C(=O)[O-]	REAL300017450553	0	43	-1.0	-42.93	338.45	3.47	-39.46
CNC(=O)C1=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=CN1C	REAL300017450554	0	40	-1.0	-50.75	334.25	-0.14	-50.89
COCC(C)(NS(=O)(=O)C1=C(C)C=C(OC)C=C1C)C(=O)[O-]	REAL300017450555	0	42	-1.0	-46.63	327.15	3.15	-43.48
COCC(C)(NS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2)C(=O)[O-]	REAL300017450556	0	40	-1.0	-44.58	345.29	1.54	-43.04
COCC(C)(NS(=O)(=O)CC1=CC=C(C(=O)OC)C=C1)C(=O)[O-]	REAL300017450557	0	41	-1.0	-42.91	348.03	3.86	-39.05
COCC(C)(NS(=O)(=O)N1CCC(C(=O)OC)CC1)C(=O)[O-]	REAL300017450558	0	43	-1.0	-61.48	338.53	2.43	-59.05
COCC(C)(NS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1)C(=O)[O-]	REAL300017450559	0	43	-1.0	-50.85	343.02	2.38	-48.47
COCC(C)(NS(=O)(=O)CC1=CC=CC(C(=O)OC)=C1)C(=O)[O-]	REAL300017450560	0	41	-1.0	-49.01	348.45	3.70	-45.31
CCOC(=O)C1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])O1	REAL300017450561	0	38	-1.0	-45.24	332.02	2.28	-42.96
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]C(C)(COC)C(=O)[O-])O1	REAL300017450561	1	37	-2.0	-115.36	336.92	2.17	-113.19
COCC(C)(NS(=O)(=O)C1=CC=C(OCCC(=O)OC)C=C1)C(=O)[O-]	REAL300017450562	0	45	-1.0	-51.76	373.72	3.29	-48.47
COCC(C)(NS(=O)(=O)C1=CC(C)=C(OC)C=C1C)C(=O)[O-]	REAL300017450563	0	42	-1.0	-46.11	337.20	2.56	-43.55
COCC(C)(NS(=O)(=O)C1=CC=C2COC(=O)C2=C1)C(=O)[O-]	REAL300017450564	0	36	-1.0	-59.50	307.72	3.06	-56.44
CCOC(=O)CCCS(=O)(=O)NC(C)(COC)C(=O)[O-]	REAL300017450565	0	40	-1.0	-42.37	332.54	2.54	-39.83
COCC(C)(NS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017450566	0	35	-1.0	-51.68	304.17	4.47	-47.21
COCC(C)([N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017450566	1	34	-2.0	-125.54	314.40	4.54	-121.00
COCC(C)(NS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450567	0	34	-1.0	-54.81	309.63	4.74	-50.07
COCC(C)([N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450567	1	33	-2.0	-126.64	316.03	4.56	-122.08
COCC(C)(NS(=O)(=O)C1=C(C)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450568	0	37	-1.0	-61.84	300.63	4.57	-57.27
COCC(C)(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br)C(=O)[O-]	REAL300017450569	0	34	-1.0	-38.09	319.09	3.24	-34.85
COCC(C)(NS(=O)(=O)C1=C(Br)C=CS1)C(=O)[O-]	REAL300017450570	0	29	-1.0	-45.49	278.96	1.70	-43.79
COCC(C)([N-]S(=O)(=O)C1=C(Br)C=CS1)C(=O)[O-]	REAL300017450570	1	28	-2.0	-118.40	288.07	1.92	-116.48
COCC(C)(NS(=O)(=O)C1=CC=CC2=C1COC2=O)C(=O)[O-]	REAL300017450571	0	36	-1.0	-55.64	309.84	3.03	-52.61
COCC(C)(NS(=O)(=O)C1=C(C)C=CC2=NC=CC=C21)C(=O)[O-]	REAL300017450572	0	40	-1.0	-57.16	319.93	3.77	-53.39
COCC(C)(NS(=O)(=O)CC1=CC=C(Cl)N=C1)C(=O)[O-]	REAL300017450573	0	34	-1.0	-40.40	305.13	1.83	-38.57
COCC(C)(NS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2)C(=O)[O-]	REAL300017450574	0	40	-1.0	-47.45	338.56	1.03	-46.42
COCC(C)(NS(=O)(=O)C1=CC(Br)=CN=C1Cl)C(=O)[O-]	REAL300017450575	0	31	-1.0	-41.03	301.95	1.03	-40.00
COCC(C)([N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl)C(=O)[O-]	REAL300017450575	1	30	-2.0	-113.69	305.53	1.64	-112.05
COCC(C)(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F)C(=O)[O-]	REAL300017450576	0	34	-1.0	-40.52	307.11	2.53	-37.99
COCC(C)(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017450577	0	34	-1.0	-44.22	311.79	3.30	-40.92
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)NC(C)(COC)C(=O)[O-]	REAL300017450578	0	41	-1.0	-67.40	352.20	1.32	-66.08
CCN1C=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017450579	0	37	-1.0	-55.56	321.27	3.41	-52.15
CCN1C=C(S(=O)(=O)[N-]C(C)(COC)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017450579	1	36	-2.0	-129.90	325.92	3.21	-126.69
COCC(C)(NS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450580	0	34	-1.0	-45.13	306.88	3.22	-41.91
COCC(C)([N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450580	1	33	-2.0	-128.99	308.96	3.73	-125.26
COCC(C)(NS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017450581	0	34	-1.0	-44.78	302.13	2.99	-41.79
COCC(C)(NS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1)C(=O)[O-]	REAL300017450582	0	39	-1.0	-49.92	338.30	2.86	-47.06
COCC(C)(NS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450583	0	34	-1.0	-57.60	311.01	4.88	-52.72
COCC(C)([N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450583	1	33	-2.0	-129.00	315.87	4.58	-124.42
COCC(C)(NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017450584	0	46	-1.0	-49.42	378.64	5.44	-43.98
COCC(C)(NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F)C(=O)[O-]	REAL300017450585	0	40	-1.0	-43.62	350.29	-1.52	-45.14
COCC(C)(NS(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F)C(=O)[O-]	REAL300017450585	1	39	-2.0	-114.76	349.34	-1.33	-116.09
CCC(=O)C1=CC=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1	REAL300017450586	0	40	-1.0	-62.11	332.45	3.95	-58.16
CCOC(=O)N1CCN(S(=O)(=O)NC(C)(COC)C(=O)[O-])CC1	REAL300017450587	0	45	-1.0	-57.87	353.48	1.52	-56.35
COCC(C)(NS(=O)(=O)C1=C(OC)C=CC2=NC(Cl)=CC=C21)C(=O)[O-]	REAL300017450588	0	41	-1.0	-59.24	349.48	3.74	-55.50
COCC(C)(NS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017450589	0	42	-1.0	-50.48	354.37	3.70	-46.78
COCC(C)(NS(=O)(=O)C1=CN=C2NC=CC=C12)C(=O)[O-]	REAL300017450590	0	35	-1.0	-61.08	298.41	1.35	-59.73
COCC(C)(NS(=O)(=O)N(CCC(C)C)CCC(C)C)C(=O)[O-]	REAL300017450591	0	54	-1.0	-57.82	403.00	5.95	-51.87
COCC(C)(NS(=O)(=O)CC1=CC=CC(C)=C1)C(=O)[O-]	REAL300017450592	0	38	-1.0	-45.33	315.04	3.71	-41.62
COCC(C)(NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017450593	0	40	-1.0	-55.31	344.72	-1.20	-56.51
COCC(C)(NS(=O)(=O)CC1=CC=CC(F)=C1)C(=O)[O-]	REAL300017450594	0	35	-1.0	-43.65	300.05	3.11	-40.54
COCC(C)(NS(=O)(=O)CC1=CC=CC=C1C)C(=O)[O-]	REAL300017450595	0	38	-1.0	-44.74	309.17	3.77	-40.97
COCC(C)(NS(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017450596	0	38	-1.0	-53.52	329.21	-0.41	-53.93
CCOC1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C2=CC=CC=C12	REAL300017450597	0	45	-1.0	-48.99	363.87	4.33	-44.66
CCOC1=CC=C(C)C=C1S(=O)(=O)NC(C)(COC)C(=O)[O-]	REAL300017450598	0	42	-1.0	-47.99	343.35	3.42	-44.57
COCC(C)(NS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1)C(=O)[O-]	REAL300017450599	0	37	-1.0	-60.05	315.72	2.43	-57.62
COCC(C)(NS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017450600	0	39	-1.0	-50.17	329.02	3.23	-46.94
COCC(C)(NS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017450601	0	34	-1.0	-46.60	312.60	3.32	-43.28
COCC(C)(NS(=O)(=O)C1=CC=CC(F)=C1C#N)C(=O)[O-]	REAL300017450602	0	33	-1.0	-44.49	296.56	2.03	-42.46
CCOCCOC1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C1	REAL300017450603	0	46	-1.0	-50.97	373.74	2.68	-48.29
CCCCCOC1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C1	REAL300017450604	0	48	-1.0	-48.20	382.76	4.81	-43.39
COCC(C)(NS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450605	0	34	-1.0	-63.09	297.90	4.81	-58.28
COCC(C)([N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450605	1	33	-2.0	-135.06	309.18	4.62	-130.44
COCC(C)(NS(=O)(=O)C1=CC=C(F)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017450606	0	38	-1.0	-48.13	327.52	2.86	-45.27
COCC(C)(NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1OC)C(=O)[O-]	REAL300017450607	0	42	-1.0	-52.37	354.74	2.50	-49.87
COCC(C)(NS(=O)(=O)C1=CC=C(CC(=O)OC)S1)C(=O)[O-]	REAL300017450608	0	38	-1.0	-53.47	338.02	2.92	-50.55
COCC(C)(NS(=O)(=O)C1=CC(C(=O)OC)=CS1)C(=O)[O-]	REAL300017450609	0	35	-1.0	-49.63	316.40	2.06	-47.57
COCC(C)(NS(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1C)C(=O)[O-]	REAL300017450610	0	44	-1.0	-50.61	361.24	3.80	-46.81
COCC(C)(NS(=O)(=O)C1=CC=C(Cl)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017450611	0	38	-1.0	-47.15	335.52	3.23	-43.92
COCC(C)(NS(=O)(=O)C1=CC=C(C)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017450612	0	41	-1.0	-48.06	339.11	3.48	-44.58
COCC(C)(NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1F)C(=O)[O-]	REAL300017450613	0	38	-1.0	-47.39	331.19	2.65	-44.74
COCC(C)(NS(=O)(=O)C1=CC=CC2=C1CCCC2)C(=O)[O-]	REAL300017450614	0	42	-1.0	-59.85	325.78	5.40	-54.45
COCC(C)(NS(=O)(=O)CC1=CC=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017450615	0	38	-1.0	-47.46	318.45	4.26	-43.20
COCC(C)(NS(=O)(=O)C1=CN=CC(Br)=C1)C(=O)[O-]	REAL300017450616	0	31	-1.0	-44.91	283.76	0.95	-43.96
COCC(C)(NS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1)C(=O)[O-]	REAL300017450617	0	36	-1.0	-45.90	324.58	3.65	-42.25
COCC(C)(NS(=O)(=O)C1=CC=C2COCC2=C1)C(=O)[O-]	REAL300017450618	0	37	-1.0	-48.43	303.37	1.54	-46.89
COCC(C)(NS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1)C(=O)[O-]	REAL300017450619	0	37	-1.0	-47.27	318.04	-2.30	-49.57
COCC(C)(NS(=O)(=O)C1=CC=C2N=C(C(C)(C)C)SC2=C1)C(=O)[O-]	REAL300017450620	0	46	-1.0	-48.12	380.46	4.20	-43.92
COCC(C)(NS(=O)(=O)CC1(CC(=O)OC)CC1)C(=O)[O-]	REAL300017450621	0	41	-1.0	-50.13	335.17	2.92	-47.21
COCC(C)(NS(=O)(=O)C1=CC=C(Cl)N=C1C(=O)OC)C(=O)[O-]	REAL300017450622	0	37	-1.0	-55.16	327.69	2.72	-52.44
COCC(C)(NS(=O)(=O)C1=CC(C)=C(F)C=C1F)C(=O)[O-]	REAL300017450623	0	35	-1.0	-42.50	305.77	2.57	-39.93
COCC(C)(NS(=O)(=O)C1=CC(Br)=C(C)C=C1OC)C(=O)[O-]	REAL300017450624	0	39	-1.0	-46.58	341.53	2.80	-43.78
COCC(C)(NS(=O)(=O)C1=CC=C2C(=C1)C=NN2C(C)C)C(=O)[O-]	REAL300017450625	0	44	-1.0	-50.06	358.12	3.77	-46.29
CCCCCCN1C=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C(=O)NC1=O	REAL300017450626	0	50	-1.0	-47.08	410.00	2.35	-44.73
CCCCCCN1C=C(S(=O)(=O)[N-]C(C)(COC)C(=O)[O-])C(=O)NC1=O	REAL300017450626	1	49	-2.0	-127.82	412.21	3.06	-124.76
COCC(C)(NS(=O)(=O)C1=CC=C(N2C=C(C)C=N2)C(F)=C1)C(=O)[O-]	REAL300017450627	0	42	-1.0	-47.43	351.81	4.05	-43.38
COCC(C)(NS(=O)(=O)C1=C(OC)C=C(C(=O)OC)S1)C(=O)[O-]	REAL300017450628	0	39	-1.0	-48.20	344.63	1.89	-46.31
CCS(=O)(=O)NCCS(=O)(=O)NC(C)(COC)C(=O)[O-]	REAL300017450629	0	39	-1.0	-48.19	333.73	-2.93	-51.12
COCC(C)(NS(=O)(=O)C1=CC(F)=C(C)C=C1F)C(=O)[O-]	REAL300017450630	0	35	-1.0	-43.72	305.76	2.58	-41.14
COCC(C)(NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1Cl)C(=O)[O-]	REAL300017450631	0	37	-1.0	-42.73	330.00	3.55	-39.18
COCC(C)(NS(=O)(=O)C1=CC=C(Br)O1)C(=O)[O-]	REAL300017450632	0	29	-1.0	-43.84	274.99	1.27	-42.57
COCC(C)([N-]S(=O)(=O)C1=CC=C(Br)O1)C(=O)[O-]	REAL300017450632	1	28	-2.0	-115.20	279.90	1.18	-114.02
COCC(C)(NS(=O)(=O)C1=C(C)C2=CC(F)=CC=C2O1)C(=O)[O-]	REAL300017450633	0	38	-1.0	-46.70	325.69	3.81	-42.89
COCC(C)(NS(=O)(=O)C1=C(Cl)SC(Br)=C1)C(=O)[O-]	REAL300017450634	0	29	-1.0	-38.89	298.78	2.84	-36.05
COCC(C)([N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1)C(=O)[O-]	REAL300017450634	1	28	-2.0	-112.97	303.09	2.60	-110.37
COCC(C)(NS(=O)(=O)C1=CC2=CC(F)=CC=C2S1)C(=O)[O-]	REAL300017450635	0	35	-1.0	-47.34	313.88	3.80	-43.54
COCC(C)(NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1)C(=O)[O-]	REAL300017450636	0	35	-1.0	-47.08	324.19	4.24	-42.84
COCC(C)(NS(=O)(=O)C1=C(C)SC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017450637	0	38	-1.0	-48.77	333.16	4.98	-43.79
COCC(C)(NS(=O)(=O)C1=CSC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017450638	0	35	-1.0	-43.96	328.20	3.68	-40.28
COCC(C)(NS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21)C(=O)[O-]	REAL300017450639	0	38	-1.0	-51.64	320.97	5.16	-46.48
COCC(C)(NS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017450640	0	38	-1.0	-46.31	330.38	4.57	-41.74
CCOC(=O)C1=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=CN1C	REAL300017450641	0	42	-1.0	-53.35	351.64	3.26	-50.09
CCOC(=O)C1CC2=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=CC=C2O1	REAL300017450642	0	46	-1.0	-52.13	380.96	4.49	-47.64
COCC(C)(NS(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1)C(=O)[O-]	REAL300017450643	0	38	-1.0	-51.34	332.49	-0.23	-51.57
COCC(C)(NS(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O)C(=O)[O-]	REAL300017450644	0	41	-1.0	-64.68	360.36	2.38	-62.30
COCC(C)(NS(=O)(=O)C1=CC=C(OCC2=NC=NN2C)C=C1)C(=O)[O-]	REAL300017450645	0	45	-1.0	-54.29	374.80	3.73	-50.56
COCC(C)(NS(=O)(=O)C1=C(C)C2=C(F)C=CC=C2S1)C(=O)[O-]	REAL300017450646	0	38	-1.0	-48.42	326.14	4.21	-44.21
COCC(C)(NS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1)C(=O)[O-]	REAL300017450647	0	43	-1.0	-46.78	369.89	-0.61	-47.39
COCC(C)([N-]S(=O)(=O)C1=C(F)C=C(C#N)C=C1F)C(=O)[O-]	REAL300017450648	0	32	-2.0	-118.77	304.80	3.13	-115.64
COCC(C)(NS(=O)(=O)C1=C(F)C=C(C#N)C=C1F)C(=O)[O-]	REAL300017450648	1	33	-1.0	-47.21	298.44	2.86	-44.35
COCC(C)(NS(=O)(=O)C1=CC=C(C)C(N(C)C)=C1)C(=O)[O-]	REAL300017450649	0	43	-1.0	-48.75	342.00	2.82	-45.93
COCC(C)(NS(=O)(=O)C1=CN=C(Cl)N1C)C(=O)[O-]	REAL300017450650	0	32	-1.0	-48.66	282.23	1.87	-46.79
COCC(C)(NS(=O)(=O)C1=CC([N+](=O)[O-])=C(Cl)C=C1C)C(=O)[O-]	REAL300017450651	0	37	-1.0	-44.26	328.37	3.57	-40.69
COCC(C)(NS(=O)(=O)C1=CC=C(SC)C(Cl)=C1)C(=O)[O-]	REAL300017450652	0	36	-1.0	-47.82	323.42	3.66	-44.16
COCC(C)(NS(=O)(=O)C1=CN(C)C(Cl)=N1)C(=O)[O-]	REAL300017450653	0	32	-1.0	-49.92	290.57	1.63	-48.29
COCC(C)(NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N)C(=O)[O-]	REAL300017450654	0	35	-1.0	-47.24	315.06	2.39	-44.85
COCC(C)(NS(=O)(=O)CCC(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017450655	0	44	-1.0	-50.05	370.95	4.82	-45.23
COCC(C)(NS(=O)(=O)C1=CC(N(C)C)=CC=C1Br)C(=O)[O-]	REAL300017450656	0	40	-1.0	-45.40	338.71	2.99	-42.41
COCC(C)(NS(=O)(=O)C1=CN2N=C(C)C(Cl)=C2N=C1)C(=O)[O-]	REAL300017450657	0	37	-1.0	-46.45	334.64	1.64	-44.81
COCC(C)(NS(=O)(=O)C1=CC=C(Cl)C=C1C(=O)OC)C(=O)[O-]	REAL300017450658	0	38	-1.0	-58.37	331.53	4.66	-53.71
CCC1=NN(C)C(CC)=C1S(=O)(=O)NC(C)(COC)C(=O)[O-]	REAL300017450659	0	44	-1.0	-55.02	345.96	2.96	-52.06
CCC1=NOC2=NC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C12	REAL300017450660	0	39	-1.0	-46.26	328.64	-0.11	-46.37
COCC(C)(NS(=O)(=O)C1=CC(C)=C(F)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017450661	0	37	-1.0	-46.79	320.45	3.57	-43.22
COCC(C)(NS(=O)(=O)C1=CC=C(F)C=C1C(=O)OC)C(=O)[O-]	REAL300017450662	0	38	-1.0	-58.16	321.19	4.21	-53.95
COCC(C)(NS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12)C(=O)[O-]	REAL300017450663	0	35	-1.0	-62.57	307.46	2.01	-60.56
COCC(C)(NS(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O)C(=O)[O-]	REAL300017450664	0	40	-1.0	-54.92	355.41	0.24	-54.68
COCC(C)(NS(=O)(=O)C1=CN=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017450665	0	31	-1.0	-39.75	297.81	0.97	-38.78
COCC(C)([N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017450665	1	30	-2.0	-109.85	301.03	1.54	-108.31
COCC(C)(NS(=O)(=O)C1CCCCC1C(=O)OC)C(=O)[O-]	REAL300017450666	0	44	-1.0	-57.07	345.86	3.54	-53.53
COCC(C)(NS(=O)(=O)C1=CC=C(C2(C(=O)OC)CC2)C=C1)C(=O)[O-]	REAL300017450667	0	45	-1.0	-51.09	365.44	4.93	-46.16
COCC(C)(NS(=O)(=O)C1=CN2CCCCC2=N1)C(=O)[O-]	REAL300017450668	0	39	-1.0	-52.75	316.17	2.83	-49.92
COCC(C)(NS(=O)(=O)CC1=CC=C(Cl)C=C1C#N)C(=O)[O-]	REAL300017450669	0	36	-1.0	-44.82	328.39	3.96	-40.86
COCC(C)(NS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1)C(=O)[O-]	REAL300017450670	0	38	-1.0	-46.48	336.08	0.33	-46.15
COCC(C)(NS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1)C(=O)[O-]	REAL300017450671	0	41	-1.0	-70.60	337.29	6.51	-64.09
CCC1=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C(C(=O)OC)O1	REAL300017450672	0	41	-1.0	-60.41	350.70	3.07	-57.34
COCC(C)(NS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1)C(=O)[O-]	REAL300017450673	0	49	-1.0	-64.97	384.27	4.59	-60.38
COCC(C)(NS(=O)(=O)C1=CC=C(OC)C(F)=C1C)C(=O)[O-]	REAL300017450674	0	39	-1.0	-45.14	322.87	1.92	-43.22
COCC(C)(NS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1)C(=O)[O-]	REAL300017450675	0	52	-1.0	-50.58	387.01	4.01	-46.57
COCC(C)(NS(=O)(=O)C1CN(C(=O)C2CCCC2)C1)C(=O)[O-]	REAL300017450676	0	46	-1.0	-42.17	361.14	2.63	-39.54
COCC(C)(NS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1)C(=O)[O-]	REAL300017450677	0	43	-1.0	-43.99	366.38	3.16	-40.83
COCC(C)(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C(=O)OC)C(=O)[O-]	REAL300017450678	0	40	-1.0	-41.99	344.90	3.92	-38.07
COCC(C)(NS(=O)(=O)CC1(C#N)CCCCC1)C(=O)[O-]	REAL300017450679	0	42	-1.0	-41.66	324.78	3.37	-38.29
COCC(C)(NS(=O)(=O)CC1(C)CCCCC1)C(=O)[O-]	REAL300017450680	0	44	-1.0	-42.84	319.69	3.84	-39.00
COCC(C)(NS(=O)(=O)C1=CC2=CC=CC=C2OCC1)C(=O)[O-]	REAL300017450681	0	41	-1.0	-44.92	327.59	2.92	-42.00
COCC(C)(NS(=O)(=O)C1=CN(CC(F)F)N=C1)C(=O)[O-]	REAL300017450682	0	35	-1.0	-51.81	306.41	1.01	-50.80
COCC(C)(NS(=O)(=O)C1=CC=C(F)C(OC)=C1)C(=O)[O-]	REAL300017450683	0	36	-1.0	-46.51	303.94	1.56	-44.95
COCCOC1=CC=C(F)C=C1S(=O)(=O)NC(C)(COC)C(=O)[O-]	REAL300017450684	0	43	-1.0	-50.04	361.91	2.13	-47.91
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)NC(C)(COC)C(=O)[O-]	REAL300017450685	0	46	-1.0	-63.38	388.32	3.91	-59.47
COCC(C)(NS(=O)(=O)C1=CC=CC=C1C(C)C)C(=O)[O-]	REAL300017450686	0	41	-1.0	-60.75	324.84	4.75	-56.00
COCC(C)(NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1)C(=O)[O-]	REAL300017450687	0	46	-1.0	-46.61	387.60	5.47	-41.14
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=CC=C2O1	REAL300017450688	0	47	-1.0	-55.17	393.03	5.37	-49.80
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1	REAL300017450689	0	44	-1.0	-48.82	364.37	4.11	-44.71
COCC(C)(NS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C(=O)[O-]	REAL300017450690	0	32	-1.0	-40.40	307.50	2.91	-37.49
COCC(C)([N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C(=O)[O-]	REAL300017450690	1	31	-2.0	-114.22	310.92	3.47	-110.75
COCC(C)(NS(=O)(=O)C1=CC(C)=C(Cl)S1)C(=O)[O-]	REAL300017450691	0	32	-1.0	-45.41	297.65	2.53	-42.88
COCC(C)(NS(=O)(=O)C1=CC=C(OC)C=C1F)C(=O)[O-]	REAL300017450692	0	36	-1.0	-46.15	308.56	1.17	-44.98
COCC(C)(NS(=O)(=O)C1=C(C)C=CC(C)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450693	0	40	-1.0	-59.77	328.37	5.31	-54.46
COCC(C)(NS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1)C(=O)[O-]	REAL300017450694	0	38	-1.0	-50.50	328.41	3.96	-46.54
COCC(C)(NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C([N+](=O)[O-])=C1C)C(=O)[O-]	REAL300017450695	0	42	-1.0	-39.87	357.38	4.52	-35.35
CCC1=CC=CC=C1S(=O)(=O)NC(C)(COC)C(=O)[O-]	REAL300017450696	0	38	-1.0	-59.83	302.11	4.45	-55.38
COCC(C)(NS(=O)(=O)C1=CC=C(NC(=O)OC)C=C1)C(=O)[O-]	REAL300017450697	0	40	-1.0	-51.94	335.15	0.49	-51.45
COCC(C)(NS(=O)(=O)C1=CC=CC(N(C)C)=C1)C(=O)[O-]	REAL300017450698	0	40	-1.0	-59.11	321.92	3.10	-56.01
COCC(C)(NS(=O)(=O)C1=CC2=CC=CC=C2OC1)C(=O)[O-]	REAL300017450699	0	38	-1.0	-48.31	315.58	2.73	-45.58
COCC(C)(NS(=O)(=O)C1=CC=CC(C(F)F)=C1)C(=O)[O-]	REAL300017450701	0	35	-1.0	-50.15	299.58	3.05	-47.10
COCC(C)(NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017450702	0	35	-1.0	-44.37	322.91	3.76	-40.61
COCC(C)(NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C(=O)[O-]	REAL300017450703	0	35	-1.0	-39.72	316.02	2.89	-36.83
COCC(C)(NS(=O)(=O)C1=CC(C)=CC(Br)=C1)C(=O)[O-]	REAL300017450704	0	35	-1.0	-46.96	310.16	3.53	-43.43
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC(C)(COC)C(=O)[O-]	REAL300017450705	0	43	-1.0	-60.84	328.34	-0.11	-60.95
COCC(C)(NS(=O)(=O)C1=CC=CC=C1SC)C(=O)[O-]	REAL300017450706	0	36	-1.0	-46.00	308.27	2.86	-43.14
COCC(C)(NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C)C(=O)[O-]	REAL300017450707	0	43	-1.0	-69.98	351.34	2.64	-67.34
COCC(C)(NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C(=O)[O-]	REAL300017450708	0	44	-1.0	-58.87	361.89	2.66	-56.21
COCC(C)(NS(=O)(=O)C1=CC(F)=C(OC)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017450709	0	38	-1.0	-45.07	330.91	3.07	-42.00
COCC(C)(NS(=O)(=O)C1=CC=C(NC(=O)OC)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017450710	0	42	-1.0	-47.17	358.88	1.60	-45.57
COCC(C)(NS(=O)(=O)C1=CC=C(C(=O)OC)C=C1OC)C(=O)[O-]	REAL300017450711	0	42	-1.0	-46.14	354.18	2.70	-43.44
COCC(C)(NS(=O)(=O)C1=CC(Br)=C(F)C=C1C)C(=O)[O-]	REAL300017450712	0	35	-1.0	-40.09	312.42	3.05	-37.04
COCC(C)(NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017450713	0	40	-1.0	-65.98	330.53	4.66	-61.32
COCC(C)(NS(=O)(=O)CC1=CC=CC2=CC=CN=C21)C(=O)[O-]	REAL300017450714	0	40	-1.0	-55.14	333.52	3.60	-51.54
COCC(C)(NS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)[O-]	REAL300017450715	0	38	-1.0	-42.62	311.60	-1.97	-44.59
COCC(C)(NS(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C)C(=O)[O-]	REAL300017450716	0	42	-1.0	-51.58	347.69	3.16	-48.42
COCC(C)(NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)C(=O)[O-]	REAL300017450717	0	37	-1.0	-53.05	315.36	2.48	-50.57
COCC(C)(NS(=O)(=O)C1=C(F)C=C(OC)C=C1F)C(=O)[O-]	REAL300017450718	0	36	-1.0	-49.05	307.08	1.76	-47.29
COCC(C)([N-]S(=O)(=O)C1=C(F)C=C(OC)C=C1F)C(=O)[O-]	REAL300017450718	1	35	-2.0	-125.95	313.50	2.03	-123.92
CCOC1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C(C)=C1	REAL300017450719	0	42	-1.0	-45.31	339.14	2.75	-42.56
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1	REAL300017450720	0	40	-1.0	-53.98	344.03	-1.60	-55.58
COCC(C)(NS(=O)(=O)CCS(C)(=O)=O)C(=O)[O-]	REAL300017450721	0	34	-1.0	-57.56	297.38	-2.41	-59.97
COCC(C)(NS(=O)(=O)C1=CC=CC(C)=C1C(=O)OC)C(=O)[O-]	REAL300017450722	0	41	-1.0	-63.36	342.24	4.30	-59.06
COCC(C)(NS(=O)(=O)C1=CC=CC=C1OC(F)F)C(=O)[O-]	REAL300017450723	0	36	-1.0	-47.08	309.17	2.33	-44.75
COCC(C)(NS(=O)(=O)C1=CC=C(SC)C=C1)C(=O)[O-]	REAL300017450724	0	36	-1.0	-48.03	308.39	3.21	-44.82
CCCOC(=O)C1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C1	REAL300017450725	0	44	-1.0	-47.42	366.32	4.57	-42.85
CCC(=O)NC1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C1	REAL300017450726	0	42	-1.0	-54.51	344.91	2.00	-52.51
COCC(C)(NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017450727	0	38	-1.0	-43.32	332.69	4.06	-39.26
CCN(CC1=CC=CC=C1)S(=O)(=O)NC(C)(COC)C(=O)[O-]	REAL300017450728	0	43	-1.0	-41.31	333.97	4.46	-36.85
CCN1C=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])N=C1C	REAL300017450729	0	38	-1.0	-54.96	313.82	1.86	-53.10
COCC(C)(NS(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017450730	0	31	-1.0	-42.07	297.49	0.86	-41.21
COCC(C)([N-]S(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017450730	1	30	-2.0	-114.22	301.06	1.47	-112.75
COCC(C)(NS(=O)(=O)C1=CC=CC2=C1OCCO2)C(=O)[O-]	REAL300017450731	0	38	-1.0	-48.33	315.53	1.52	-46.81
COCC(C)(NS(=O)(=O)C1=CC=CC2=NC=CC=C21)C(=O)[O-]	REAL300017450732	0	37	-1.0	-47.54	308.77	2.17	-45.37
COCC(C)(NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1)C(=O)[O-]	REAL300017450733	0	44	-1.0	-49.46	363.53	4.23	-45.23
COCC(C)(NS(=O)(=O)C1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017450734	0	32	-1.0	-47.63	285.17	1.92	-45.71
COCC(C)([N-]S(=O)(=O)C1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017450734	1	31	-2.0	-127.66	287.79	2.45	-125.21
COCC(C)(NS(=O)(=O)C1=CC(Br)=CC=C1F)C(=O)[O-]	REAL300017450735	0	32	-1.0	-42.72	298.05	2.52	-40.20
COCC(C)(NS(=O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017450736	0	38	-1.0	-47.51	322.65	3.71	-43.80
COCC(C)(NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300017450737	0	38	-1.0	-56.15	344.41	3.78	-52.37
COCC(C)(NS(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C)C(=O)[O-]	REAL300017450738	0	40	-1.0	-54.47	335.81	2.41	-52.06
COCC(C)(NS(=O)(=O)CC1=CC=C(Br)C=C1F)C(=O)[O-]	REAL300017450739	0	35	-1.0	-43.20	320.03	3.85	-39.35
COCC(C)(NS(=O)(=O)C1=CN=C2ON=C(C)C2=C1)C(=O)[O-]	REAL300017450740	0	36	-1.0	-47.15	307.16	-0.84	-47.99
COCC(C)(NS(=O)(=O)C1=CC=C(CCCCl)C=C1)C(=O)[O-]	REAL300017450741	0	41	-1.0	-50.81	348.93	5.01	-45.80
COCC1=CC=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1	REAL300017450742	0	39	-1.0	-50.38	322.46	1.89	-48.49
COCC(C)(NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017450743	0	34	-1.0	-47.61	319.58	3.20	-44.41
COCC(C)(NS(=O)(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C1)C(=O)[O-]	REAL300017450744	0	41	-1.0	-49.04	373.26	3.16	-45.88
COCC(C)(NS(=O)(=O)C1=CC(F)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017450745	0	38	-1.0	-45.42	320.60	3.81	-41.61
COCC(C)(NS(=O)(=O)CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017450746	0	35	-1.0	-45.74	307.00	3.65	-42.09
COCC(C)(NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1)C(=O)[O-]	REAL300017450747	0	44	-1.0	-61.45	364.03	0.68	-60.77
COCC(C)(NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL300017450748	0	39	-1.0	-40.36	339.21	2.99	-37.37
COCC(C)(NS(=O)(=O)C1=CC(Br)=CC=C1Cl)C(=O)[O-]	REAL300017450749	0	32	-1.0	-40.82	305.99	2.99	-37.83
COCC(C)(NS(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C)C(=O)[O-]	REAL300017450750	0	40	-1.0	-47.25	337.04	-0.36	-47.61
COCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C)C(=O)[O-]	REAL300017450751	0	37	-2.0	-113.29	321.28	3.13	-110.16
COCC(C)(NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450752	0	34	-2.0	-98.05	312.91	3.23	-94.82
COCC(C)(NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017450753	0	41	-2.0	-91.81	351.84	1.37	-90.44
COCC(C)(NS(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017450754	0	42	-2.0	-111.63	359.89	3.70	-107.93
COCC(C)(NS(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017450755	0	41	-2.0	-126.67	349.32	3.28	-123.39
COCC(C)(NS(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017450756	0	41	-2.0	-102.53	347.14	2.88	-99.65
COCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017450757	0	40	-2.0	-127.73	330.62	4.59	-123.14
COCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C)C(=O)[O-]	REAL300017450758	0	38	-2.0	-125.28	324.78	1.12	-124.16
COCC(C)(NS(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450759	0	42	-2.0	-102.74	354.24	2.62	-100.12
CCOC1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C1C(=O)[O-]	REAL300017450760	0	41	-2.0	-108.24	345.77	3.72	-104.52
COCC(C)(NS(=O)(=O)C1=CSC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450761	0	31	-2.0	-98.16	287.71	1.84	-96.32
COCC(C)(NS(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450762	0	34	-2.0	-120.24	308.00	1.73	-118.51
COCC(C)(NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450763	0	40	-2.0	-106.39	338.01	2.56	-103.83
COCC(C)(NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017450764	0	44	-2.0	-95.83	376.43	4.00	-91.83
COCC(C)(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017450765	0	38	-2.0	-92.98	343.78	3.57	-89.41
COCC(C)(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017450766	0	41	-2.0	-93.42	346.99	3.72	-89.70
COCC(C)(NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017450767	0	47	-2.0	-95.02	390.28	4.67	-90.35
COCC(C)(NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450768	0	34	-2.0	-94.00	323.56	3.65	-90.35
COCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C(=O)[O-]	REAL300017450769	0	34	-2.0	-110.25	328.75	3.40	-106.85
COCC(C)(NS(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017450770	0	40	-2.0	-115.94	337.69	3.80	-112.14
COCC(C)(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C)C(=O)[O-]	REAL300017450771	0	37	-2.0	-111.79	315.83	3.06	-108.73
COCC(C)(NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450772	0	34	-2.0	-95.68	317.25	3.42	-92.26
COCC(C)(NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450773	0	34	-2.0	-94.81	302.36	2.87	-91.94
COCC(C)(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017450774	0	34	-2.0	-105.95	313.71	2.90	-103.05
COCC(C)(NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017450775	0	34	-2.0	-93.58	300.36	2.77	-90.81
COCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C)C(=O)[O-]	REAL300017450776	0	37	-2.0	-113.64	329.82	3.52	-110.12
COCC(C)(NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450777	0	34	-2.0	-96.12	316.59	3.33	-92.79
COCC(C)(NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450778	0	34	-2.0	-93.29	314.23	3.24	-90.05
COCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F)C(=O)[O-]	REAL300017450779	0	37	-2.0	-112.68	327.81	3.06	-109.62
CCOC(=O)C1=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=CC=C1F	REAL300017450780	0	41	-1.0	-47.92	349.38	3.79	-44.13
COCC(C)(NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C(=O)[O-]	REAL300017450781	0	40	-1.0	-58.80	331.79	3.16	-55.64
COCC(C)(NS(=O)(=O)C1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017450782	0	32	-1.0	-41.27	290.98	2.43	-38.84
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NC(C)(COC)C(=O)[O-]	REAL300017450783	0	51	-1.0	-67.36	401.79	5.77	-61.59
COCC(C)(NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017450784	0	35	-1.0	-47.49	319.75	3.92	-43.57
COCC(C)(NS(=O)(=O)C1=CC=C(C#N)C=C1Cl)C(=O)[O-]	REAL300017450785	0	33	-1.0	-39.00	306.33	2.74	-36.26
COCC(C)(NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1F)C(=O)[O-]	REAL300017450786	0	39	-1.0	-51.25	348.88	1.42	-49.83
COCC(C)(NS(=O)(=O)C1=CC=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017450787	0	40	-1.0	-48.62	324.45	2.85	-45.77
COCC(C)(NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1Cl)C(=O)[O-]	REAL300017450788	0	36	-1.0	-42.23	330.99	2.21	-40.02
CCC1=CC=CC(CC)=C1S(=O)(=O)NC(C)(COC)C(=O)[O-]	REAL300017450789	0	44	-1.0	-55.94	329.39	5.97	-49.97
COCC(C)(NS(=O)(=O)C1=CC(C)=CC(S(C)(=O)=O)=C1C)C(=O)[O-]	REAL300017450790	0	44	-1.0	-62.07	360.04	1.55	-60.52
COCC(C)(NS(=O)(=O)C1=CSC(C(=O)OC)=C1)C(=O)[O-]	REAL300017450791	0	35	-1.0	-50.64	314.86	1.93	-48.71
COCC(C)(NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017450792	0	41	-1.0	-62.62	353.44	5.16	-57.46
COCC(C)(NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300017450793	0	43	-1.0	-48.28	374.65	5.71	-42.57
COCC(C)(NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300017450794	0	38	-1.0	-57.57	338.06	3.70	-53.87
COCC(C)(NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300017450795	0	38	-1.0	-55.82	354.73	4.23	-51.59
COCC(C)(NS(=O)(=O)C1=CC=CC(C(=O)OC)=C1C)C(=O)[O-]	REAL300017450796	0	41	-1.0	-45.89	337.69	3.52	-42.37
COCC(C)(NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017450797	0	34	-1.0	-44.49	317.03	3.55	-40.94
COCC(C)(NS(=O)(=O)C1=C(C)N(C(C)C)N=C1C)C(=O)[O-]	REAL300017450798	0	44	-1.0	-55.22	347.80	3.07	-52.15
CCOC(=O)N1CCC(S(=O)(=O)NC(C)(COC)C(=O)[O-])CC1	REAL300017450799	0	46	-1.0	-54.12	360.38	2.16	-51.96
COCC(C)(NS(=O)(=O)C1=CC=C(C2=COC(C)=N2)C=C1)C(=O)[O-]	REAL300017450800	0	41	-1.0	-52.56	343.48	1.38	-51.18
COCC(C)(NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017450801	0	31	-1.0	-43.16	294.53	1.31	-41.85
COCC(C)(NS(=O)(=O)C1=CC2=CC=CC=C2O1)C(=O)[O-]	REAL300017450802	0	35	-1.0	-47.96	300.36	2.96	-45.00
COCC(C)([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C(=O)[O-]	REAL300017450802	1	34	-2.0	-126.49	305.41	2.75	-123.74
COCC(C)(NS(=O)(=O)C1=CC=C2OCOC2=C1)C(=O)[O-]	REAL300017450803	0	35	-1.0	-48.43	293.42	0.84	-47.59
COCC(C)(NS(=O)(=O)C1=CN=C2CCCN12)C(=O)[O-]	REAL300017450804	0	36	-1.0	-61.12	298.29	1.89	-59.23
COCC(C)(NS(=O)(=O)C1=CC=C2OCCCC2=C1)C(=O)[O-]	REAL300017450805	0	40	-1.0	-57.84	323.19	3.32	-54.52
COCC(C)(NS(=O)(=O)C1=CC(OC)=CC=C1Cl)C(=O)[O-]	REAL300017450806	0	36	-1.0	-45.21	313.91	1.67	-43.54
COCC(C)(NS(=O)(=O)C1=C(C(=O)OC)SC2=CC=CC=C21)C(=O)[O-]	REAL300017450807	0	41	-1.0	-62.01	349.49	5.52	-56.49
COCC(C)(NS(=O)(=O)C1=CC=C(CC(=O)OC)C=C1)C(=O)[O-]	REAL300017450808	0	41	-1.0	-53.97	344.39	3.62	-50.35
COCC(C)(NS(=O)(=O)C1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017450809	0	39	-1.0	-45.33	314.04	3.61	-41.72
COCC(C)(NS(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1)C(=O)[O-]	REAL300017450810	0	42	-1.0	-49.72	350.36	3.93	-45.79
COCC(C)(NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017450811	0	47	-1.0	-45.09	391.32	3.65	-41.44
COCC(C)(NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1)C(=O)[O-]	REAL300017450812	0	34	-1.0	-46.90	307.94	2.69	-44.21
COCC(C)(NS(=O)(=O)C1=CC=C2CCN(C(C)=O)C2=C1)C(=O)[O-]	REAL300017450813	0	43	-1.0	-62.96	346.62	3.24	-59.72
COCC(C)(NS(=O)(=O)C1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017450814	0	32	-1.0	-42.96	302.14	2.98	-39.98
COCC(C)(NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1)C(=O)[O-]	REAL300017450815	0	32	-1.0	-45.09	304.34	3.27	-41.82
COCC(C)(NS(=O)(=O)C1=C(C)C=C(C)C=C1OC)C(=O)[O-]	REAL300017450816	0	42	-1.0	-63.24	332.80	4.38	-58.86
COCC(C)(NS(=O)(=O)C1=CC=C(C#N)C(C)=C1)C(=O)[O-]	REAL300017450817	0	36	-1.0	-46.94	308.17	3.08	-43.86
COCC(C)(NS(=O)(=O)C1=CC=C(C(=O)OC)C(F)=C1)C(=O)[O-]	REAL300017450818	0	38	-1.0	-48.80	327.48	2.87	-45.93
COCC(C)(NS(=O)(=O)C1=CC(Cl)=CC=C1OC)C(=O)[O-]	REAL300017450819	0	36	-1.0	-45.69	316.80	2.36	-43.33
COCC(C)(NS(=O)(=O)C1=CC(OC)=CC=C1C)C(=O)[O-]	REAL300017450820	0	39	-1.0	-47.43	317.28	1.83	-45.60
COCC(C)(NS(=O)(=O)C1=CC=C(C#N)C(Br)=C1)C(=O)[O-]	REAL300017450821	0	33	-1.0	-46.18	308.68	3.08	-43.10
COCC(C)(NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1C)C(=O)[O-]	REAL300017450822	0	39	-1.0	-60.67	332.06	3.32	-57.35
COCC(C)(NS(=O)(=O)C1=C(C)C(Cl)=C(C(=O)OC)S1)C(=O)[O-]	REAL300017450823	0	38	-1.0	-55.07	346.54	3.38	-51.69
COCC(C)(NS(=O)(=O)C1=CC=C(NC(C)=O)C(F)=C1)C(=O)[O-]	REAL300017450824	0	39	-1.0	-50.17	329.13	1.29	-48.88
COCC(C)(NS(=O)(=O)C1=CC(OC)=C(OC)C=C1Cl)C(=O)[O-]	REAL300017450825	0	40	-1.0	-45.40	344.16	1.56	-43.84
COCC(C)(NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1)C(=O)[O-]	REAL300017450826	0	36	-1.0	-48.00	313.69	1.83	-46.17
COCC(C)(NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1)C(=O)[O-]	REAL300017450827	0	35	-1.0	-44.64	312.55	3.25	-41.39
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C1C	REAL300017450828	0	43	-1.0	-51.89	360.53	-0.76	-52.65
COCC(C)(NS(=O)(=O)C1=CC=CC(CC#N)=C1)C(=O)[O-]	REAL300017450829	0	36	-1.0	-65.57	311.67	3.84	-61.73
COCC(C)(NS(=O)(=O)C1=CC=C(OC)C=C1Br)C(=O)[O-]	REAL300017450830	0	36	-1.0	-43.56	318.20	1.80	-41.76
COCC(C)(NS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1)C(=O)[O-]	REAL300017450831	0	37	-1.0	-55.61	324.25	-2.14	-57.75
COCC(C)(NS(=O)(=O)C1=CC2=C(C=C1C)OCO2)C(=O)[O-]	REAL300017450832	0	38	-1.0	-46.67	311.30	1.07	-45.60
COCC(C)(NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1OC)C(=O)[O-]	REAL300017450833	0	38	-1.0	-54.07	321.75	3.75	-50.32
COCC(C)(NS(=O)(=O)C1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017450834	0	32	-1.0	-40.02	302.33	2.87	-37.15
COCC(C)(NS(=O)(=O)C1=C(C)C=C(F)C=C1C)C(=O)[O-]	REAL300017450835	0	38	-1.0	-43.63	304.16	3.93	-39.70
COCC(C)(NS(=O)(=O)C1=CC(Cl)=CC=C1Br)C(=O)[O-]	REAL300017450836	0	32	-1.0	-40.51	304.02	3.09	-37.42
COCC(C)(NS(=O)(=O)C1=CC2=C(C=C1OC)NC(=O)CO2)C(=O)[O-]	REAL300017450837	0	42	-1.0	-47.78	350.15	-0.72	-48.50
COCC(C)(NS(=O)(=O)C1=CC=C(C#N)S1)C(=O)[O-]	REAL300017450838	0	30	-1.0	-46.52	280.87	1.87	-44.65
COCC(C)(NS(=O)(=O)C1=CC=CC2=NSN=C21)C(=O)[O-]	REAL300017450839	0	33	-1.0	-47.20	298.39	0.04	-47.16
COCC(C)(NS(=O)(=O)C1=CN=CC(OC)=C1)C(=O)[O-]	REAL300017450840	0	35	-1.0	-47.95	292.01	-0.37	-48.32
COCC(C)(NS(=O)(=O)C1=CC=CC(Br)=C1F)C(=O)[O-]	REAL300017450841	0	32	-1.0	-45.60	299.47	2.46	-43.14
COCC(C)(NS(=O)(=O)C1=CC=C(C(=O)OC)C(OC)=C1)C(=O)[O-]	REAL300017450842	0	42	-1.0	-49.24	350.23	2.90	-46.34
COCC(C)(NS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017450843	0	36	-1.0	-52.66	318.69	-0.46	-53.12
CCOC1=CC=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1	REAL300017450844	0	39	-1.0	-57.52	320.67	2.91	-54.61
COCC(C)(NS(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2)C(=O)[O-]	REAL300017450845	0	43	-1.0	-50.47	351.42	3.08	-47.39
COCC(C)(NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1)C(=O)[O-]	REAL300017450846	0	36	-1.0	-46.37	324.89	3.37	-43.00
COCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017450847	0	34	-2.0	-107.68	326.44	3.30	-104.38
COCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017450848	0	38	-2.0	-123.59	328.41	2.41	-121.18
COCC(C)(NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450849	0	35	-2.0	-102.81	305.46	0.79	-102.02
COCC(C)(NS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017450850	0	38	-2.0	-95.14	328.11	4.04	-91.10
COCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017450851	0	34	-2.0	-120.21	319.76	3.09	-117.12
COCC(C)(NS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017450852	0	40	-2.0	-93.54	339.47	4.33	-89.21
COCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F)C(=O)[O-]	REAL300017450853	0	34	-2.0	-118.62	307.93	2.44	-116.18
COCC(C)(NS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017450854	0	37	-2.0	-94.24	318.07	3.52	-90.72
COCC(C)(NS(=O)(=O)C1=CC=C(OC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450855	0	38	-2.0	-107.44	323.94	2.81	-104.63
COCC(C)(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017450856	0	38	-2.0	-94.71	326.46	3.06	-91.65
COCC(C)(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017450857	0	38	-2.0	-94.40	333.98	3.09	-91.31
COCC(C)(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F)C(=O)[O-]	REAL300017450858	0	34	-2.0	-107.29	307.35	2.44	-104.85
COCC(C)(NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017450859	0	34	-2.0	-90.88	308.33	3.14	-87.74
COCC(C)(NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017450860	0	37	-2.0	-115.14	325.41	3.08	-112.06
COCC(C)(NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017450861	0	42	-2.0	-93.72	359.58	4.15	-89.57
COCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017450862	0	34	-2.0	-108.10	312.00	2.50	-105.60
COCC(C)([N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017450862	1	33	-3.0	-182.30	315.79	3.00	-179.30
COCC(C)(NS(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450863	0	40	-2.0	-104.66	333.23	4.08	-100.58
COCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017450864	0	36	-2.0	-90.86	324.16	3.48	-87.38
COCC(C)(NS(=O)(=O)C1=CC(OC)=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017450865	0	38	-2.0	-111.84	341.33	2.98	-108.86
COCC(C)(NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017450866	0	34	-2.0	-90.15	312.07	3.23	-86.92
COCC(C)(NS(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450867	0	37	-2.0	-102.64	320.69	3.45	-99.19
COCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F)C(=O)[O-]	REAL300017450868	0	37	-2.0	-112.27	323.65	2.96	-109.31
COCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl)C(=O)[O-]	REAL300017450869	0	37	-2.0	-112.77	332.69	3.49	-109.28
COCC(C)(NS(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450870	0	37	-2.0	-100.23	327.08	3.76	-96.47
COCC(C)(NS(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017450871	0	37	-2.0	-107.23	330.58	3.60	-103.63
COCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=C(OC)C=C1Cl)C(=O)[O-]	REAL300017450872	0	38	-2.0	-117.23	341.27	2.99	-114.24
COCC(C)(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450873	0	36	-2.0	-95.44	316.70	4.69	-90.75
COCC(C)(NS(=O)(=O)C1=CC=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017450874	0	31	-2.0	-93.21	289.09	1.99	-91.22
COCC(C)(NS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017450875	0	37	-2.0	-99.64	318.02	3.50	-96.14
COCC(C)(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450876	0	36	-2.0	-104.65	323.18	3.88	-100.77
COCC(C)(NS(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C)C(=O)[O-]	REAL300017450877	0	46	-2.0	-102.30	360.04	5.62	-96.68
COCC(C)(NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450878	0	36	-2.0	-108.42	324.71	4.58	-103.84
COCC(C)(NS(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450879	0	43	-2.0	-107.90	349.89	4.98	-102.92
COCC(C)(NS(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450880	0	37	-2.0	-97.27	329.86	3.86	-93.41
COCC(C)(NS(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450881	0	37	-2.0	-96.31	321.17	3.47	-92.84
COCC(C)(NS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017450882	0	40	-2.0	-108.55	336.83	4.86	-103.69
COCC(C)(NS(=O)(=O)C1=CC=CC(Cl)=C1C#N)C(=O)[O-]	REAL300017450883	0	33	-1.0	-43.36	306.01	2.41	-40.95
COCC(C)(NS(=O)(=O)C1=CC(C#N)=CC=C1C)C(=O)[O-]	REAL300017450884	0	36	-1.0	-42.68	308.55	2.92	-39.76
COCC(C)(NS(=O)(=O)C1=CC=C(OC)C(C(=O)N(C)C)=C1)C(=O)[O-]	REAL300017450885	0	46	-1.0	-51.28	371.21	1.96	-49.32
COCC(C)(NS(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017450886	0	40	-1.0	-58.41	343.23	3.80	-54.61
COCC(C)(NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017450887	0	37	-1.0	-44.92	312.50	3.48	-41.44
COCC(C)(NS(=O)(=O)C1=CC(C)=CC=C1Br)C(=O)[O-]	REAL300017450888	0	35	-1.0	-43.20	309.82	3.16	-40.04
COCC(C)(NS(=O)(=O)C1=CC(C(=O)OC)=CO1)C(=O)[O-]	REAL300017450889	0	35	-1.0	-48.94	310.50	1.27	-47.67
COCC(C)([N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1)C(=O)[O-]	REAL300017450889	1	34	-2.0	-120.61	315.39	1.19	-119.42
COCC(C)(NS(=O)(=O)C1=CN(C2=CC=CC=C2OC)N=C1)C(=O)[O-]	REAL300017450890	0	43	-1.0	-53.26	356.20	2.88	-50.38
COCC(C)(NS(=O)(=O)C1=CN=C2C=CSC2=C1)C(=O)[O-]	REAL300017450891	0	34	-1.0	-48.15	299.49	1.64	-46.51
COCC(C)(NS(=O)(=O)C1=CC=C(N(C)C(C)=O)C=C1)C(=O)[O-]	REAL300017450892	0	42	-1.0	-56.02	345.51	2.91	-53.11
COCC(C)(NS(=O)(=O)C1=C(OC)C=CS1)C(=O)[O-]	REAL300017450893	0	33	-1.0	-54.06	289.20	1.23	-52.83
COCC(C)(NS(=O)(=O)C1=CC=C(C)C(NC(C)=O)=C1)C(=O)[O-]	REAL300017450894	0	42	-1.0	-59.57	341.32	2.02	-57.55
COCC(C)(NS(=O)(=O)CCCC(F)(F)F)C(=O)[O-]	REAL300017450895	0	34	-1.0	-39.43	294.87	1.99	-37.44
COCC(C)(NS(=O)(=O)CC1=NOC2=CC=CC=C21)C(=O)[O-]	REAL300017450896	0	37	-1.0	-47.45	316.78	2.53	-44.92
COCC(C)(NS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2)C(=O)[O-]	REAL300017450897	0	38	-1.0	-46.74	318.90	-0.51	-47.25
COCC(C)(NS(=O)(=O)C1=CC=C2CCCN(C)C2=C1)C(=O)[O-]	REAL300017450898	0	44	-1.0	-49.45	340.56	2.78	-46.67
COCC(C)(NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1)C(=O)[O-]	REAL300017450899	0	34	-1.0	-45.54	302.16	1.39	-44.15
COCC(C)(NS(=O)(=O)C1=CC(C)=CC=C1Cl)C(=O)[O-]	REAL300017450900	0	35	-1.0	-43.77	306.89	3.02	-40.75
COCC(C)(NS(=O)(=O)C1=C(OC)C=CC=C1OC)C(=O)[O-]	REAL300017450901	0	40	-1.0	-54.95	324.80	2.58	-52.37
COCC(C)(NS(=O)(=O)C1=CN=C(Cl)C(C)=C1)C(=O)[O-]	REAL300017450902	0	34	-1.0	-45.35	298.11	1.41	-43.94
COCC(C)(NS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1)C(=O)[O-]	REAL300017450903	0	38	-1.0	-51.12	318.79	1.30	-49.82
COCC(C)(NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017450904	0	31	-1.0	-46.88	288.75	2.01	-44.87
COCC(C)(NS(=O)(=O)C1=CC=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017450905	0	41	-1.0	-48.52	341.65	3.96	-44.56
COCC(C)(NS(=O)(=O)C1=CC=CC(C)=C1C#N)C(=O)[O-]	REAL300017450906	0	36	-1.0	-47.12	308.58	2.46	-44.66
COCC(C)(NS(=O)(=O)C1=CC(OC)=CC(OC)=C1)C(=O)[O-]	REAL300017450907	0	40	-1.0	-50.41	326.48	0.86	-49.55
COCC(C)(NS(=O)(=O)C1=CC(C#N)=CC=C1Cl)C(=O)[O-]	REAL300017450908	0	33	-1.0	-46.38	308.37	2.78	-43.60
COCC(C)(NS(=O)(=O)C1=CC=C2C(=C1)N=CN2C)C(=O)[O-]	REAL300017450909	0	38	-1.0	-61.72	317.57	4.04	-57.68
COCC(C)(NS(=O)(=O)C1=C(C)C=CC2=CC=CN=C21)C(=O)[O-]	REAL300017450910	0	40	-1.0	-70.80	323.58	4.55	-66.25
CCC1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C1CC	REAL300017450911	0	44	-1.0	-48.79	345.29	4.75	-44.04
COCC(C)(NS(=O)(=O)C1=C(C)C=C([N+](=O)[O-])C=C1C)C(=O)[O-]	REAL300017450912	0	40	-1.0	-43.58	325.02	4.56	-39.02
COCC(C)(NS(=O)(=O)C1=CC=CC(C)=C1Cl)C(=O)[O-]	REAL300017450913	0	35	-1.0	-43.95	304.36	2.94	-41.01
COCC(C)(NS(=O)(=O)C1=C(C)OC(C(=O)OC)=C1)C(=O)[O-]	REAL300017450914	0	38	-1.0	-49.29	334.42	1.60	-47.69
COCC(C)(NS(=O)(=O)C1=CC(C)=C(C)S1)C(=O)[O-]	REAL300017450915	0	35	-1.0	-48.90	301.66	2.70	-46.20
COCC(C)(NS(=O)(=O)C1=C(C)C=CC=C1F)C(=O)[O-]	REAL300017450916	0	35	-1.0	-49.08	290.01	3.33	-45.75
COCC(C)(NS(=O)(=O)C1=CC(Cl)=CN=C1N)C(=O)[O-]	REAL300017450917	0	33	-1.0	-46.42	296.30	-0.27	-46.69
CCC1=NC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])S1	REAL300017450918	0	34	-1.0	-47.03	298.95	0.92	-46.11
COCC(C)(NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1)C(=O)[O-]	REAL300017450919	0	38	-1.0	-63.21	319.54	4.15	-59.06
COCC(C)(NS(=O)(=O)C1=CSN=C1C(=O)OC)C(=O)[O-]	REAL300017450920	0	34	-1.0	-57.17	303.66	1.55	-55.62
COCC(C)([N-]S(=O)(=O)C1=C(C(=O)OC)N=CS1)C(=O)[O-]	REAL300017450921	0	33	-2.0	-124.92	312.64	0.69	-124.23
COCC(C)(NS(=O)(=O)C1=C(C(=O)OC)N=CS1)C(=O)[O-]	REAL300017450921	1	34	-1.0	-54.03	304.99	0.59	-53.44
COCC(C)(NS(=O)(=O)C1=CC(C)=C(F)C(C)=C1)C(=O)[O-]	REAL300017450922	0	38	-1.0	-46.15	314.28	3.68	-42.47
COCC(C)(NS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1)C(=O)[O-]	REAL300017450923	0	40	-1.0	-58.42	326.99	0.69	-57.73
COCC(C)(NS(=O)(=O)N1CCC2(CC1)OCCO2)C(=O)[O-]	REAL300017450924	0	43	-1.0	-44.72	328.13	0.86	-43.86
COCC(C)(NS(=O)(=O)C1=CN(C)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017450925	0	39	-1.0	-53.69	329.78	2.33	-51.36
COCC(C)(NS(=O)(=O)C1=CN=CC(Cl)=C1)C(=O)[O-]	REAL300017450926	0	31	-1.0	-45.09	279.18	0.85	-44.24
COCC(C)(NS(=O)(=O)C1=CC=CC(C)=C1F)C(=O)[O-]	REAL300017450927	0	35	-1.0	-46.23	299.40	2.51	-43.72
COCC(C)(NS(=O)(=O)C1=CC=C(C(=O)C(C)C)C=C1)C(=O)[O-]	REAL300017450928	0	43	-1.0	-49.56	349.99	4.01	-45.55
COCC(C)(NS(=O)(=O)CC1=CC(Cl)=CC=C1F)C(=O)[O-]	REAL300017450929	0	35	-1.0	-44.71	315.68	3.60	-41.11
COCC(C)(NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1)C(=O)[O-]	REAL300017450930	0	35	-1.0	-40.39	316.23	3.60	-36.79
COCC(C)(NS(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017450931	0	32	-1.0	-51.74	285.25	3.03	-48.71
COCC(C)([N-]S(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017450931	1	31	-2.0	-126.93	291.62	3.10	-123.83
COCC(C)(NS(=O)(=O)C1=CC(C)=CC(F)=C1)C(=O)[O-]	REAL300017450932	0	35	-1.0	-47.26	295.27	2.98	-44.28
COCC(C)(NS(=O)(=O)C1=CN=C(Cl)C(OC)=C1)C(=O)[O-]	REAL300017450933	0	35	-1.0	-44.43	308.20	0.15	-44.28
COCC(C)(NS(=O)(=O)CC1=CC(C#N)=CC=C1F)C(=O)[O-]	REAL300017450934	0	36	-1.0	-45.69	319.78	3.47	-42.22
COCC(C)(NS(=O)(=O)C1=CC=C(C(=O)OC)N=C1)C(=O)[O-]	REAL300017450935	0	37	-1.0	-46.96	318.22	0.98	-45.98
COCC(C)(NS(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017450936	0	31	-1.0	-47.61	288.26	1.54	-46.07
COCC(C)([N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017450936	1	30	-2.0	-119.67	294.97	1.76	-117.91
COCC1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C1	REAL300017450937	0	39	-1.0	-49.45	322.45	1.90	-47.55
COCC(C)(NS(=O)(=O)C1=CC=C(C#N)C=C1OC)C(=O)[O-]	REAL300017450938	0	37	-1.0	-42.31	320.20	2.46	-39.85
COCC(C)(NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1)C(=O)[O-]	REAL300017450939	0	38	-1.0	-47.72	339.01	3.41	-44.31
COCC(C)(NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2)C(=O)[O-]	REAL300017450940	0	35	-1.0	-41.28	317.19	-0.14	-41.42
CCOC1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=N1	REAL300017450941	0	38	-1.0	-46.66	316.51	-0.14	-46.80
COCC(C)(NS(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017450942	0	41	-1.0	-61.12	352.46	0.38	-60.74
COCC(C)(NS(=O)(=O)C1=CC=C(F)C(NC(C)=O)=C1)C(=O)[O-]	REAL300017450943	0	39	-1.0	-68.56	331.63	1.73	-66.83
COCC(C)(NS(=O)(=O)C1=CC=C2CCCN(C(C)=O)C2=C1)C(=O)[O-]	REAL300017450944	0	46	-1.0	-62.39	358.30	3.77	-58.62
COCC(C)(NS(=O)(=O)C1=CC=CC2=C1OCO2)C(=O)[O-]	REAL300017450945	0	35	-1.0	-47.68	300.35	0.49	-47.19
COCC(C)(NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C)C(=O)[O-]	REAL300017450946	0	38	-1.0	-55.22	325.66	4.49	-50.73
COCC(C)(NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1OC)C(=O)[O-]	REAL300017450947	0	42	-1.0	-48.22	360.75	-0.63	-48.85
COCC(C)(NS(=O)(=O)C1=CC=C2CCN(C(C)=O)CCC2=C1)C(=O)[O-]	REAL300017450948	0	49	-1.0	-56.38	380.62	4.22	-52.16
COCC(C)(NS(=O)(=O)C1=CC=C(C(=O)OC)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017450949	0	41	-1.0	-48.76	352.33	3.69	-45.07
COCC(C)(NS(=O)(=O)C1=CC(C(C)C)=CC=C1Cl)C(=O)[O-]	REAL300017450950	0	41	-1.0	-43.79	345.45	4.33	-39.46
COCC(C)(NS(=O)(=O)C1=CSC2=CC=CC=C12)C(=O)[O-]	REAL300017450951	0	35	-1.0	-47.27	309.75	3.22	-44.05
COCC(C)(NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017450952	0	35	-1.0	-39.93	311.04	3.58	-36.35
COCCNC(=O)C1=CC=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1	REAL300017450953	0	46	-1.0	-62.31	380.91	0.88	-61.43
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1	REAL300017450954	0	45	-1.0	-52.39	376.61	3.43	-48.96
CCOC(=O)C1=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=CC=C1C	REAL300017450955	0	44	-1.0	-47.94	360.99	4.41	-43.53
CCOC(=O)CC1=CC=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1	REAL300017450956	0	44	-1.0	-63.91	368.24	5.04	-58.87
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1OC	REAL300017450957	0	43	-1.0	-58.63	366.71	2.49	-56.14
CCOC(=O)C1=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C(F)C=C1C	REAL300017450958	0	44	-1.0	-44.42	369.80	4.16	-40.26
COCC(C)(NS(=O)(=O)CCC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300017450959	0	38	-1.0	-42.47	331.88	4.36	-38.11
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1	REAL300017450960	0	41	-1.0	-47.26	353.05	3.57	-43.69
COCC(C)(NS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017450961	0	42	-1.0	-47.67	341.95	5.63	-42.04
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C1	REAL300017450962	0	46	-1.0	-51.22	386.52	-0.04	-51.26
COCC(C)(NS(=O)(=O)CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017450963	0	35	-1.0	-45.46	310.21	3.77	-41.69
CCOC(=O)C(=O)C1=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=CN1C	REAL300017450964	0	44	-1.0	-51.63	370.60	3.45	-48.18
COCC(C)(NS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017450965	0	36	-1.0	-49.78	317.66	2.82	-46.96
COCC(C)(NS(=O)(=O)C1=CC=C(C(F)F)C=C1)C(=O)[O-]	REAL300017450966	0	35	-1.0	-48.62	299.56	3.04	-45.58
COCC(C)(NS(=O)(=O)C1=CC=C(Cl)N=C1C)C(=O)[O-]	REAL300017450967	0	34	-1.0	-52.61	298.63	2.06	-50.55
COCC(C)(NS(=O)(=O)C1=C(Br)N(C)C(C)=N1)C(=O)[O-]	REAL300017450968	0	35	-1.0	-53.30	305.16	1.47	-51.83
COCC(C)([N-]S(=O)(=O)C1=C(Br)N(C)C(C)=N1)C(=O)[O-]	REAL300017450968	1	34	-2.0	-131.82	316.98	1.94	-129.88
COCC(C)(NS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017450969	0	33	-1.0	-44.72	291.61	0.96	-43.76
COCC(C)(NS(=O)(=O)CC(C)(C)C(=O)OC)C(=O)[O-]	REAL300017450970	0	40	-1.0	-49.30	318.84	2.24	-47.06
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1	REAL300017450971	0	45	-1.0	-63.90	361.64	3.51	-60.39
COCC(C)(NS(=O)(=O)C1=CC=C(C(=O)OC)C=C1F)C(=O)[O-]	REAL300017450972	0	38	-1.0	-45.31	333.85	2.54	-42.77
COCC(C)(NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1OC)C(=O)[O-]	REAL300017450973	0	43	-1.0	-49.18	370.76	1.29	-47.89
COCC(C)(NS(=O)(=O)C1=CC=C(C)C(C(=O)OC(C)C)=C1)C(=O)[O-]	REAL300017450974	0	47	-1.0	-48.06	381.23	5.12	-42.94
COCC(C)(NS(=O)(=O)CC1=CC=C(C)C=C1)C(=O)[O-]	REAL300017450975	0	38	-1.0	-44.63	314.62	3.87	-40.76
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)NC(C)(COC)C(=O)[O-])C=C1	REAL300017450976	0	44	-1.0	-53.47	371.11	1.39	-52.08
COCC(C)(NS(=O)(=O)CC1(C(=O)OC)CCCC1)C(=O)[O-]	REAL300017450977	0	44	-1.0	-43.09	338.33	4.00	-39.09
COCC1=CC(Cl)=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1	REAL300017450978	0	39	-1.0	-47.30	339.31	2.48	-44.82
COCC(C)(NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C)=C1)C(=O)[O-]	REAL300017450979	0	38	-1.0	-45.30	322.65	3.70	-41.60
COCC(C)(NS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C(=O)[O-]	REAL300017450980	0	43	-1.0	-46.72	374.77	5.72	-41.00
COCC(C)(NS(=O)(=O)C1=CC=CC(CC(=O)OC)=C1)C(=O)[O-]	REAL300017450981	0	41	-1.0	-54.23	344.34	3.60	-50.63
COCC(C)(NS(=O)(=O)CC12CCC(CC1)C2)C(=O)[O-]	REAL300017450982	0	42	-1.0	-43.26	314.46	3.80	-39.46
COCC(C)(NS(=O)(=O)CCC1=CC=CC=C1Br)C(=O)[O-]	REAL300017450983	0	38	-1.0	-44.84	331.33	4.28	-40.56
COCC(C)(NS(=O)(=O)CC1(C(=O)OC)CCC1)C(=O)[O-]	REAL300017450984	0	41	-1.0	-43.29	328.13	2.71	-40.58
COCC(C)(NS(=O)(=O)C1=CC=C(C(F)(F)F)S1)C(=O)[O-]	REAL300017450985	0	32	-1.0	-45.23	301.16	2.49	-42.74
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1	REAL300017450986	0	45	-1.0	-51.24	377.35	2.62	-48.62
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)NC(C)(COC)C(=O)[O-])=C1	REAL300017450987	0	48	-1.0	-50.95	399.22	3.54	-47.41
COCC(C)(NS(=O)(=O)CC1(C(=O)OC)CCCCC1)C(=O)[O-]	REAL300017450988	0	47	-1.0	-44.39	350.62	4.37	-40.02
COCC(C)(NS(=O)(=O)C1=C(OC)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017450989	0	40	-1.0	-51.64	341.30	3.05	-48.59
COCC(C)([N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450990	0	33	-2.0	-135.15	303.85	1.34	-133.81
COCC(C)(NS(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017450990	1	34	-1.0	-56.15	298.69	1.29	-54.86
COCC(C)(NS(=O)(=O)C1=CNC2=CC=CC=C12)C(=O)[O-]	REAL300017450991	0	36	-1.0	-47.72	306.41	2.47	-45.25
COCC(C)(NS(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1)C(=O)[O-]	REAL300017450992	0	45	-1.0	-52.23	367.21	6.01	-46.22
COCC(C)(NS(=O)(=O)CC1=CC=CC(F)=C1Br)C(=O)[O-]	REAL300017450993	0	35	-1.0	-45.73	313.97	3.58	-42.15
COCC(C)(NS(=O)(=O)CC1=C(C)C=C(C#N)C=C1C)C(=O)[O-]	REAL300017450994	0	42	-1.0	-41.66	344.85	4.54	-37.12
COCC(C)(NS(=O)(=O)CCC(C)(C)C1CC1)C(=O)[O-]	REAL300017450995	0	44	-1.0	-41.40	333.94	3.92	-37.48
COCC(C)(NS(=O)(=O)C=CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017450996	0	36	-1.0	-47.42	317.55	3.96	-43.46
COCC(C)(NS(=O)(=O)CCCC(C)(F)F)C(=O)[O-]	REAL300017450997	0	37	-1.0	-41.39	309.35	2.51	-38.88
COCC(C)(NS(=O)(=O)CCCC1=CC=CC=C1)C(=O)[O-]	REAL300017450998	0	41	-1.0	-42.59	336.63	4.61	-37.98
COCC(C)(NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017450999	0	34	-2.0	-107.66	316.55	2.53	-105.13
COCC(C)([N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017450999	1	33	-3.0	-177.83	320.18	3.00	-174.83
COCC(C)(NS(=O)(=O)C1=C(C)OC(C(N)=O)=C1)C(=O)[O-]	REAL300017451000	0	36	-1.0	-51.31	316.13	-2.35	-53.66
CC1=CC=C(CS(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1F	REAL300017475225	0	35	-1.0	-40.25	303.48	4.73	-35.52
N#CCC1=CC=C(S(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)C=C1	REAL300017475226	0	33	-1.0	-61.97	296.01	4.93	-57.04
COC(=O)C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC(F)=C1F	REAL300017475227	0	35	-1.0	-50.79	319.67	4.47	-46.32
O=C([O-])[C@]1(NS(=O)(=O)C2=CC3=C4C(=C2)CC(=O)N4CCC3)C[C@H](F)C1	REAL300017475228	0	41	-1.0	-42.63	337.95	4.73	-37.90
O=C([O-])[C@]1(NS(=O)(=O)N2CCC3(CCCCC3)CC2)C[C@H](F)C1	REAL300017475229	0	47	-1.0	-53.56	340.83	6.04	-47.52
CC1=NC2=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=CC=C2C=C1	REAL300017475230	0	37	-1.0	-50.35	317.86	4.44	-45.91
O=C([O-])[C@]1(NS(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])C[C@H](F)C1	REAL300017475231	0	37	-1.0	-47.69	316.93	5.21	-42.48
O=C([O-])[C@]1(NS(=O)(=O)C2=CN(C3CCOCC3)N=C2)C[C@H](F)C1	REAL300017475232	0	40	-1.0	-55.49	330.93	2.25	-53.24
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475233	0	43	-1.0	-59.95	377.89	4.85	-55.10
CCCN1C=NC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475234	0	35	-1.0	-49.18	302.38	4.07	-45.11
N#CC1=CC(F)=C(S(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)C=C1Br	REAL300017475235	0	30	-1.0	-49.67	290.02	4.41	-45.26
N#CC1=CC(F)=C(S(=O)(=O)[N-][C@@]2(C(=O)[O-])C[C@H](F)C2)C=C1Br	REAL300017475235	1	29	-2.0	-115.27	302.50	4.89	-110.38
N#CC1=C(S(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)C=CS1	REAL300017475236	0	27	-1.0	-37.61	264.23	2.49	-35.12
O=C([O-])[C@]1(NS(=O)(=O)CC2CCC(F)CC2)C[C@H](F)C1	REAL300017475237	0	38	-1.0	-41.39	301.54	4.48	-36.91
CC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1Cl	REAL300017475238	0	32	-1.0	-51.55	289.07	4.86	-46.69
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C3CCC(=O)C3=C2)C[C@H](F)C1	REAL300017475239	0	35	-1.0	-45.16	301.84	4.25	-40.91
CC1=CSC(C2=CC=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=C2)=N1	REAL300017475240	0	38	-1.0	-43.92	339.49	4.76	-39.16
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1F	REAL300017475241	0	35	-1.0	-60.82	318.41	4.66	-56.16
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)=C1F	REAL300017475241	1	34	-2.0	-128.10	331.49	5.13	-122.97
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475242	0	38	-1.0	-56.92	324.58	4.79	-52.13
CC1=C(Br)C=CC=C1CS(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475243	0	35	-1.0	-39.62	310.40	5.11	-34.51
O=C([O-])[C@]1(NS(=O)(=O)CC2=CC(F)=CC=C2Cl)C[C@H](F)C1	REAL300017475244	0	32	-1.0	-41.07	297.47	4.57	-36.50
O=C([O-])[C@]1(NS(=O)(=O)C2=CC(Cl)=CC(Br)=C2)C[C@H](F)C1	REAL300017475245	0	29	-1.0	-37.05	292.34	4.41	-32.64
CC1=CC(C(N)=O)=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475246	0	36	-1.0	-46.23	309.54	0.74	-45.49
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475247	0	44	-1.0	-43.27	363.06	5.60	-37.67
CCC1CCN(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)CC1	REAL300017475248	0	40	-1.0	-52.74	309.59	4.83	-47.91
O=C([O-])[C@]1(NS(=O)(=O)CCC2=CC=C(F)C=C2)C[C@H](F)C1	REAL300017475249	0	35	-1.0	-39.44	304.65	4.87	-34.57
O=C([O-])[C@]1(NS(=O)(=O)CCC2=CC=CC=C2F)C[C@H](F)C1	REAL300017475250	0	35	-1.0	-42.65	304.47	4.85	-37.80
O=C([O-])[C@]1(NS(=O)(=O)CCC2=CC=CC=C2Cl)C[C@H](F)C1	REAL300017475251	0	35	-1.0	-40.84	312.00	5.22	-35.62
COC1=CC2=C(C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1)C(=O)NCCC2	REAL300017475252	0	44	-1.0	-59.92	342.92	3.07	-56.85
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)S2)C1	REAL300017475253	0	40	-1.0	-44.17	342.99	3.78	-40.39
CC1=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)SC2=CC=C(C#N)C=C12	REAL300017475254	0	36	-1.0	-56.41	329.24	6.06	-50.35
COC1CCN(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)CC1	REAL300017475255	0	38	-1.0	-54.92	306.67	2.40	-52.52
O=C([O-])[C@]1(NS(=O)(=O)CC2=CC(F)=CC=C2Br)C[C@H](F)C1	REAL300017475256	0	32	-1.0	-40.47	300.53	4.68	-35.79
CCC(C)OC1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475257	0	42	-1.0	-60.26	344.88	5.47	-54.79
CC(CC(F)(F)F)CS(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475258	0	34	-1.0	-36.23	289.58	3.48	-32.75
O=C([O-])[C@]1(NS(=O)(=O)C2=C([N+](=O)[O-])C3=CC=CN=C3C=C2)C[C@H](F)C1	REAL300017475259	0	36	-1.0	-45.79	321.29	5.26	-40.53
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)=C2)=N1	REAL300017475260	0	41	-1.0	-62.33	348.16	3.80	-58.53
COC1=CC(F)=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475261	0	33	-1.0	-38.58	274.87	3.48	-35.10
COC(=O)C1=C(C)C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)O1	REAL300017475262	0	35	-1.0	-45.13	311.52	3.25	-41.88
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)O1	REAL300017475262	1	34	-2.0	-120.57	313.91	3.33	-117.24
CCC1=NC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CN1CC1CC1	REAL300017475263	0	42	-1.0	-57.96	353.92	6.05	-51.91
CC(=O)N1CC2=CC=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=C2C1	REAL300017475264	0	40	-1.0	-50.12	337.87	3.79	-46.33
O=C([O-])[C@]1(NS(=O)(=O)C2=CN=C(C3CC3)S2)C[C@H](F)C1	REAL300017475265	0	32	-1.0	-41.43	292.94	2.82	-38.61
O=C([O-])[C@]1(NS(=O)(=O)C2=CN=C3NC=C(Br)C=C23)C[C@H](F)C1	REAL300017475266	0	32	-1.0	-52.08	304.05	3.09	-48.99
CCCOC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C(C)C	REAL300017475267	0	48	-1.0	-54.91	385.27	6.82	-48.09
CC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(C)=C1[N+](=O)[O-]	REAL300017475268	0	37	-1.0	-50.90	319.10	6.07	-44.83
CN1N=CC(C2CC2)=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475269	0	36	-1.0	-40.61	289.55	2.68	-37.93
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=NN2CCC2=CC=CC=C2)C[C@H](F)C1	REAL300017475270	0	42	-1.0	-42.19	356.13	5.58	-36.61
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C(F)=C2)C[C@H](F)C1	REAL300017475271	0	43	-1.0	-46.54	371.57	6.64	-39.90
COC(CS(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1)C1=CC=C(F)C=C1	REAL300017475272	0	39	-1.0	-41.77	336.84	4.01	-37.76
O=C([O-])[C@]1(NS(=O)(=O)C2=CC3=C4C(=C2)CCC(=O)N4CC3)C[C@H](F)C1	REAL300017475273	0	41	-1.0	-42.43	337.96	4.69	-37.74
COC(=O)NC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1Cl	REAL300017475274	0	37	-1.0	-40.56	335.21	2.17	-38.39
COC(=O)C1=CC=CC2=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=CC=C12	REAL300017475275	0	41	-1.0	-57.49	347.28	6.68	-50.81
COC(=O)NC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C	REAL300017475276	0	40	-1.0	-60.48	339.01	2.96	-57.52
O=C([O-])[C@]1(NS(=O)(=O)CC2(C(F)F)CCCC2)C[C@H](F)C1	REAL300017475277	0	38	-1.0	-37.91	302.27	4.51	-33.40
CCOC1(CS(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)CCOCC1	REAL300017475278	0	43	-1.0	-39.90	335.15	2.21	-37.69
CCOC(CS(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1)C1CC1	REAL300017475279	0	39	-1.0	-58.79	319.37	4.04	-54.75
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)=C1F	REAL300017475280	0	34	-2.0	-121.36	322.69	4.48	-116.88
COC(=O)C1=CC(F)=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1F	REAL300017475280	1	35	-1.0	-51.49	321.02	4.50	-46.99
CC(=O)N1CCC2=CC(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)=C(Cl)C=C21	REAL300017475281	0	40	-1.0	-58.09	348.41	5.45	-52.64
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475282	0	32	-1.0	-41.06	294.85	1.93	-39.13
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC(SC3=CC=CC=C3)=C2)C[C@H](F)C1	REAL300017475283	0	40	-1.0	-59.01	354.72	7.88	-51.13
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475284	0	32	-1.0	-54.44	297.21	5.36	-49.08
CC1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1Br	REAL300017475285	0	32	-1.0	-54.32	291.12	5.11	-49.21
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475286	0	35	-1.0	-56.25	311.94	4.84	-51.41
O=C([O-])[C@]1(NS(=O)(=O)C2=CN(C3CCOC3)N=C2)C[C@H](F)C1	REAL300017475287	0	37	-1.0	-43.66	312.52	0.94	-42.72
COC1=CC(Br)=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475288	0	33	-1.0	-53.01	304.58	3.68	-49.33
COC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1[N+](=O)[O-]	REAL300017475289	0	35	-1.0	-40.97	309.27	4.01	-36.96
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475290	0	35	-1.0	-39.89	306.39	4.93	-34.96
COCCN1C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=N1	REAL300017475291	0	36	-1.0	-40.91	312.96	0.77	-40.14
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475292	0	42	-1.0	-50.11	337.40	4.85	-45.26
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(OCC(F)F)C=C2)C[C@H](F)C1	REAL300017475293	0	36	-1.0	-56.55	318.82	4.32	-52.23
O=C([O-])[C@]1(NS(=O)(=O)CCC2=CC=C([N+](=O)[O-])C=C2)C[C@H](F)C1	REAL300017475294	0	37	-1.0	-40.20	326.46	5.48	-34.72
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(F)C(Br)=C2)C[C@H](F)C1	REAL300017475295	0	29	-1.0	-38.06	280.24	3.94	-34.12
O=C([O-])[C@]1(NS(=O)(=O)CC2=CC=C(F)C=C2F)C[C@H](F)C1	REAL300017475296	0	32	-1.0	-53.37	290.31	4.70	-48.67
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C3CCS(=O)(=O)C3=C2)C[C@H](F)C1	REAL300017475297	0	36	-1.0	-53.64	318.20	1.15	-52.49
CCN1C(=O)OC2=CC(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)=CC=C21	REAL300017475298	0	38	-1.0	-40.39	329.51	4.26	-36.13
CC1=C(Br)C=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475299	0	32	-1.0	-39.69	290.74	4.68	-35.01
COCC1=CC=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475300	0	36	-1.0	-55.01	304.63	4.01	-51.00
COC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1Br	REAL300017475301	0	33	-1.0	-39.99	303.66	3.25	-36.74
CS(=O)(=O)C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C(Cl)S1	REAL300017475302	0	32	-1.0	-59.89	324.52	0.91	-58.98
CS(=O)(=O)C1=CC(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)=C(Cl)S1	REAL300017475302	1	31	-2.0	-124.39	325.28	1.04	-123.35
O=C([O-])[C@]1(NS(=O)(=O)C2=CN(CC(F)(F)F)N=C2)C[C@H](F)C1	REAL300017475303	0	32	-1.0	-43.24	297.68	2.26	-40.98
CC1(C)CC2=CC(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)=CC=C2O1	REAL300017475304	0	40	-1.0	-44.08	331.05	4.55	-39.53
CCC1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475305	0	35	-1.0	-40.94	296.50	4.73	-36.21
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1F	REAL300017475306	0	37	-1.0	-46.56	331.97	0.03	-46.53
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1F	REAL300017475307	0	40	-1.0	-45.67	353.44	0.92	-44.75
CCC(=O)NCC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1OC	REAL300017475308	0	46	-1.0	-62.28	384.50	2.93	-59.35
CCC1=CC=C(CS(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475309	0	38	-1.0	-43.20	322.28	5.44	-37.76
COC1=CC=C(Br)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475310	0	33	-1.0	-56.60	302.40	3.84	-52.76
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(OCC3CCOC3)C(F)=C2)C[C@H](F)C1	REAL300017475311	0	44	-1.0	-52.15	367.78	4.17	-47.98
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475312	0	38	-1.0	-49.37	335.91	1.69	-47.68
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C3N=C(Cl)SC3=C2)C[C@H](F)C1	REAL300017475313	0	31	-1.0	-39.18	301.24	3.17	-36.01
CC(=O)C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1Br	REAL300017475314	0	34	-1.0	-39.02	310.34	4.31	-34.71
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475315	0	34	-1.0	-48.57	309.92	4.14	-44.43
N#CC1=CC(Br)=CC(S(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)=C1	REAL300017475316	0	30	-1.0	-35.75	295.74	4.28	-31.47
CCOC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1Br	REAL300017475317	0	36	-1.0	-41.76	325.01	4.17	-37.59
O=C([O-])[C@]1(NS(=O)(=O)CCNC(=O)OCC2=CC=CC=C2)C[C@H](F)C1	REAL300017475318	0	43	-1.0	-40.75	370.93	2.75	-38.00
O=C([O-])[C@]1(NS(=O)(=O)CC2=C(F)C=CC=C2F)C[C@H](F)C1	REAL300017475319	0	32	-1.0	-60.21	288.68	4.69	-55.52
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475320	0	42	-1.0	-42.05	360.83	4.98	-37.07
CC1(C)CN(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)CCO1	REAL300017475321	0	38	-1.0	-52.39	299.67	2.57	-49.82
COC1=C(C)C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C	REAL300017475322	0	39	-1.0	-43.95	327.75	4.17	-39.78
CC(C)CCOC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475323	0	45	-1.0	-53.04	365.66	6.08	-46.96
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(OC3CCCC3)C=C2)C[C@H](F)C1	REAL300017475324	0	43	-1.0	-53.54	349.26	5.99	-47.55
CC(C)COC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475325	0	42	-1.0	-53.26	346.71	5.47	-47.79
CCCOC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475326	0	39	-1.0	-53.49	326.88	4.76	-48.73
COC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1Cl	REAL300017475327	0	33	-1.0	-42.55	299.13	3.15	-39.40
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(OC(F)F)C(Cl)=C2)C[C@H](F)C1	REAL300017475328	0	33	-1.0	-42.57	308.88	3.42	-39.15
COC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C	REAL300017475329	0	36	-1.0	-53.95	303.30	3.79	-50.16
CC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1OC(C)C	REAL300017475330	0	42	-1.0	-53.54	343.70	5.41	-48.13
COC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(C)=C1	REAL300017475331	0	36	-1.0	-56.01	299.88	3.80	-52.21
COCCOC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475332	0	40	-1.0	-55.40	339.01	3.23	-52.17
COCCOC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C	REAL300017475333	0	43	-1.0	-55.24	358.79	3.99	-51.25
O=C([O-])[C@]1(NS(=O)(=O)CC2=CC=CC=C2F)C[C@H](F)C1	REAL300017475334	0	32	-1.0	-46.52	282.84	4.07	-42.45
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)=C1	REAL300017475335	0	40	-1.0	-52.41	344.50	2.94	-49.47
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(C(=O)N3CCOCC3)C=C2)C[C@H](F)C1	REAL300017475336	0	44	-1.0	-47.13	357.15	2.69	-44.44
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475337	0	39	-1.0	-53.79	325.94	3.16	-50.63
CC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(Br)=C1	REAL300017475338	0	32	-1.0	-53.75	296.80	5.34	-48.41
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475339	0	35	-1.0	-60.19	332.84	2.03	-58.16
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475340	0	35	-1.0	-41.68	313.96	5.20	-36.48
N#CC1=CC=C(S(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)C=C1Cl	REAL300017475341	0	30	-1.0	-37.94	289.82	4.09	-33.85
CC1=CC(Br)=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475342	0	32	-1.0	-53.67	291.84	5.13	-48.54
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1C	REAL300017475343	0	37	-1.0	-56.55	307.19	6.57	-49.98
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475344	0	35	-1.0	-61.73	326.85	5.18	-56.55
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475345	0	38	-1.0	-64.53	330.81	2.23	-62.30
N#CC1=CC=C(S(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)C(C(F)(F)F)=C1	REAL300017475346	0	33	-1.0	-49.17	297.90	5.65	-43.52
N#CC1=CC(S(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)=CC=C1Cl	REAL300017475347	0	30	-1.0	-55.65	290.28	4.53	-51.12
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475348	0	45	-1.0	-41.66	363.06	4.94	-36.72
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(S(=O)(=O)NC3CC3)C=C2)C[C@H](F)C1	REAL300017475349	0	41	-1.0	-56.37	363.40	1.64	-54.73
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475350	0	37	-1.0	-46.41	329.85	-0.54	-46.95
CC(=O)NCCC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)S1	REAL300017475351	0	39	-1.0	-64.01	349.32	2.63	-61.38
COC(=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)O1	REAL300017475352	0	32	-1.0	-55.99	294.09	2.76	-53.23
COC(=O)C1=CC=C(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)O1	REAL300017475352	1	31	-2.0	-114.08	297.42	2.56	-111.52
CC1=NC(C)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)S1	REAL300017475353	0	31	-1.0	-41.66	279.36	1.82	-39.84
O=C([O-])[C@]1([N-]S(=O)(=O)C2=C(F)C=CC=C2[N+](=O)[O-])C[C@H](F)C1	REAL300017475354	0	30	-2.0	-142.26	282.88	5.19	-137.07
O=C([O-])[C@]1(NS(=O)(=O)C2=C(F)C=CC=C2[N+](=O)[O-])C[C@H](F)C1	REAL300017475354	1	31	-1.0	-62.92	277.91	5.18	-57.74
O=C([O-])[C@]1(NS(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)C[C@H](F)C1	REAL300017475355	0	32	-1.0	-38.22	312.86	5.00	-33.22
CCOC(=O)C1=C(C)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C(C)N1	REAL300017475356	0	42	-1.0	-46.12	344.44	3.69	-42.43
O=C([O-])[C@]1(NS(=O)(=O)C2=C(F)C=CC=C2Br)C[C@H](F)C1	REAL300017475357	0	29	-1.0	-54.51	271.53	4.54	-49.97
O=C([O-])[C@]1([N-]S(=O)(=O)C2=C(F)C=CC=C2Br)C[C@H](F)C1	REAL300017475357	1	28	-2.0	-128.97	277.53	4.69	-124.28
CC1=NC(C2=CC=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)S2)=CS1	REAL300017475358	0	35	-1.0	-55.07	332.73	4.31	-50.76
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(OCC3CCCCC3)C=C2)C[C@H](F)C1	REAL300017475359	0	49	-1.0	-41.70	388.33	6.90	-34.80
O=C([O-])[C@]1(NS(=O)(=O)C2=CC(C(=O)NCC(F)(F)F)=CC=C2)C[C@H](F)C1	REAL300017475360	0	39	-1.0	-48.18	351.01	2.86	-45.32
COC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475361	0	38	-1.0	-66.90	325.78	5.23	-61.67
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(Cl)C=C2[N+](=O)[O-])C[C@H](F)C1	REAL300017475362	0	31	-1.0	-38.90	287.29	5.10	-33.80
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CC=C(Cl)C=C2[N+](=O)[O-])C[C@H](F)C1	REAL300017475362	1	30	-2.0	-118.79	296.52	5.25	-113.54
COC1=CC(F)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1OC	REAL300017475363	0	37	-1.0	-54.18	323.06	3.20	-50.98
COC1=CC(C)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1OC	REAL300017475364	0	40	-1.0	-45.66	331.36	3.39	-42.27
O=C([O-])[C@]1([N-]S(=O)(=O)C2=C(Cl)C=C(Cl)C=C2[N+](=O)[O-])C[C@H](F)C1	REAL300017475365	0	30	-2.0	-117.69	307.98	6.39	-111.30
O=C([O-])[C@]1(NS(=O)(=O)C2=C(Cl)C=C(Cl)C=C2[N+](=O)[O-])C[C@H](F)C1	REAL300017475365	1	31	-1.0	-50.64	302.48	6.08	-44.56
CC1=CC2=CC=CN=C2C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475366	0	37	-1.0	-60.66	298.74	5.67	-54.99
O=C([O-])[C@]1(NS(=O)(=O)C2=C(Cl)N=C3C=CC=CN32)C[C@H](F)C1	REAL300017475367	0	32	-1.0	-51.64	290.88	4.02	-47.62
CN1C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C(N)=O	REAL300017475368	0	34	-1.0	-56.45	296.33	-0.06	-56.51
CC1=CC(Cl)=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475369	0	32	-1.0	-53.75	287.29	5.02	-48.73
CCOC(=O)C1CCCN1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475370	0	40	-1.0	-40.97	323.22	4.42	-36.55
CNC(=O)C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CN1C	REAL300017475371	0	37	-1.0	-56.48	318.34	1.43	-55.05
COC1=CC(C)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(C)=C1	REAL300017475372	0	39	-1.0	-42.39	313.89	4.29	-38.10
O=C([O-])[C@]1(NS(=O)(=O)C2=C(Cl)C=C3CCC(=O)NC3=C2)C[C@H](F)C1	REAL300017475373	0	37	-1.0	-59.22	331.92	3.71	-55.51
COC(=O)C1=CC=C(CS(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475374	0	38	-1.0	-41.56	332.27	4.71	-36.85
COC(=O)C1CCN(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)CC1	REAL300017475375	0	40	-1.0	-58.76	327.19	3.48	-55.28
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C3NC(=O)CCCC3=C2)C[C@H](F)C1	REAL300017475376	0	40	-1.0	-55.56	329.24	3.88	-51.68
COC(=O)C1=CC=CC(CS(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475377	0	38	-1.0	-65.75	332.87	5.28	-60.47
CCOC(=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)O1	REAL300017475378	0	35	-1.0	-56.12	316.22	3.69	-52.43
CCOC(=O)C1=CC=C(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)O1	REAL300017475378	1	34	-2.0	-114.20	319.28	3.48	-110.72
COC(=O)CCOC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475379	0	42	-1.0	-58.49	360.84	4.80	-53.69
COC1=CC(C)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C	REAL300017475380	0	39	-1.0	-45.85	323.38	4.09	-41.76
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C3COC(=O)C3=C2)C[C@H](F)C1	REAL300017475381	0	33	-1.0	-50.05	291.95	3.66	-46.39
CCOC(=O)CCCS(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475382	0	37	-1.0	-39.49	315.65	3.52	-35.97
O=C([O-])[C@]1(NS(=O)(=O)C2=C(Cl)C=CC=C2C(F)(F)F)C[C@H](F)C1	REAL300017475383	0	32	-1.0	-54.66	292.09	5.89	-48.77
O=C([O-])[C@]1([N-]S(=O)(=O)C2=C(Cl)C=CC=C2C(F)(F)F)C[C@H](F)C1	REAL300017475383	1	31	-2.0	-127.20	294.99	5.97	-121.23
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(Br)C=C2[N+](=O)[O-])C[C@H](F)C1	REAL300017475384	0	31	-1.0	-38.92	291.84	5.21	-33.71
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CC=C(Br)C=C2[N+](=O)[O-])C[C@H](F)C1	REAL300017475384	1	30	-2.0	-118.71	301.11	5.36	-113.35
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475385	0	34	-1.0	-43.91	286.63	5.67	-38.24
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2Br)C[C@H](F)C1	REAL300017475386	0	31	-1.0	-46.62	303.61	5.35	-41.27
O=C([O-])[C@]1(NS(=O)(=O)C2=C(Br)C=CS2)C[C@H](F)C1	REAL300017475387	0	26	-1.0	-38.44	260.72	2.95	-35.49
O=C([O-])[C@]1([N-]S(=O)(=O)C2=C(Br)C=CS2)C[C@H](F)C1	REAL300017475387	1	25	-2.0	-123.60	268.62	3.53	-120.07
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC3=C2COC3=O)C[C@H](F)C1	REAL300017475388	0	33	-1.0	-53.02	294.27	4.18	-48.84
CC1=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C2=CC=CN=C2C=C1	REAL300017475389	0	37	-1.0	-54.84	299.38	4.80	-50.04
O=C([O-])[C@]1(NS(=O)(=O)CC2=CC=C(Cl)N=C2)C[C@H](F)C1	REAL300017475390	0	31	-1.0	-39.10	289.00	2.68	-36.42
O=C([O-])[C@]1(NS(=O)(=O)C2=C(F)C=C3NC(=O)CCC3=C2)C[C@H](F)C1	REAL300017475391	0	37	-1.0	-53.52	324.15	3.18	-50.34
O=C([O-])[C@]1(NS(=O)(=O)C2=CC(Br)=CN=C2Cl)C[C@H](F)C1	REAL300017475392	0	28	-1.0	-38.28	284.03	2.56	-35.72
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CC(Br)=CN=C2Cl)C[C@H](F)C1	REAL300017475392	1	27	-2.0	-115.27	286.06	3.23	-112.04
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2F)C[C@H](F)C1	REAL300017475393	0	31	-1.0	-47.23	290.52	4.62	-42.61
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2F)C[C@H](F)C1	REAL300017475393	1	30	-2.0	-111.06	291.60	4.48	-106.58
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C([N+](=O)[O-])C(Br)=C2)C[C@H](F)C1	REAL300017475394	0	31	-1.0	-37.95	297.65	4.41	-33.54
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475395	0	38	-1.0	-59.33	336.51	2.37	-56.96
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)[N-][C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475395	1	37	-2.0	-135.70	338.80	2.22	-133.48
CCN1C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C([N+](=O)[O-])=N1	REAL300017475396	0	34	-1.0	-50.92	306.10	4.56	-46.36
CCN1C=C(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)C([N+](=O)[O-])=N1	REAL300017475396	1	33	-2.0	-121.54	308.31	4.59	-116.95
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC(F)=C2[N+](=O)[O-])C[C@H](F)C1	REAL300017475397	0	31	-1.0	-42.40	288.23	4.84	-37.56
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CC=CC(F)=C2[N+](=O)[O-])C[C@H](F)C1	REAL300017475397	1	30	-2.0	-128.73	289.94	5.31	-123.42
O=C([O-])[C@]1(NS(=O)(=O)C2=CC(F)=CC([N+](=O)[O-])=C2)C[C@H](F)C1	REAL300017475398	0	31	-1.0	-53.95	288.39	4.49	-49.46
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(OCC(F)(F)F)C=C2)C[C@H](F)C1	REAL300017475399	0	36	-1.0	-39.82	325.27	3.97	-35.85
O=C([O-])[C@]1(NS(=O)(=O)C2=CC(Br)=CC=C2[N+](=O)[O-])C[C@H](F)C1	REAL300017475400	0	31	-1.0	-53.36	294.40	5.88	-47.48
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CC(Br)=CC=C2[N+](=O)[O-])C[C@H](F)C1	REAL300017475400	1	30	-2.0	-122.26	300.89	5.41	-116.85
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C=C2)C[C@H](F)C1	REAL300017475401	0	43	-1.0	-42.68	364.83	6.58	-36.10
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(F)=C1	REAL300017475402	0	37	-1.0	-58.67	334.96	0.65	-58.02
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(F)=C1	REAL300017475402	1	36	-2.0	-103.28	332.60	0.75	-102.53
CCC(=O)C1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475403	0	37	-1.0	-49.87	316.67	4.57	-45.30
CCOC(=O)N1CCN(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)CC1	REAL300017475404	0	42	-1.0	-57.69	343.44	2.48	-55.21
COC1=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C2=CC=C(Cl)N=C2C=C1	REAL300017475405	0	38	-1.0	-55.24	334.49	4.80	-50.44
O=C([O-])[C@]1(NS(=O)(=O)C2=CN(CC3=CC=CC=C3)N=C2)C[C@H](F)C1	REAL300017475406	0	39	-1.0	-58.79	340.27	5.21	-53.58
O=C([O-])[C@]1(NS(=O)(=O)C2=CN=C3NC=CC=C23)C[C@H](F)C1	REAL300017475407	0	32	-1.0	-61.20	282.95	2.44	-58.76
CC(C)CCN(CCC(C)C)S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475408	0	51	-1.0	-53.96	389.49	7.13	-46.83
CC1=CC=CC(CS(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475409	0	35	-1.0	-57.78	299.47	5.29	-52.49
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475410	0	37	-1.0	-47.31	330.21	-0.10	-47.41
O=C([O-])[C@]1(NS(=O)(=O)CC2=CC=CC(F)=C2)C[C@H](F)C1	REAL300017475411	0	32	-1.0	-41.33	283.15	4.08	-37.25
CC1=CC=CC=C1CS(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475412	0	35	-1.0	-42.40	291.69	4.71	-37.69
CS(=O)(=O)C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1F	REAL300017475413	0	35	-1.0	-41.97	318.06	0.81	-41.16
CCOC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C2=CC=CC=C12	REAL300017475414	0	42	-1.0	-56.36	346.80	6.38	-49.98
CCOC1=CC=C(C)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475415	0	39	-1.0	-44.55	325.70	4.62	-39.93
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC(N3C=NN=N3)=C2)C[C@H](F)C1	REAL300017475416	0	34	-1.0	-44.27	302.37	3.45	-40.82
O=C([O-])[C@]1(NS(=O)(=O)C2=CN(C3=CC=CC=C3)N=C2)C[C@H](F)C1	REAL300017475417	0	36	-1.0	-45.34	313.94	4.29	-41.05
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(Br)C([N+](=O)[O-])=C2)C[C@H](F)C1	REAL300017475418	0	31	-1.0	-43.10	298.11	4.40	-38.70
N#CC1=C(F)C=CC=C1S(=O)(=O)N[C@@]1(C(=O)[O-])C[C@H](F)C1	REAL300017475419	0	30	-1.0	-38.89	280.23	3.49	-35.40
CCOCCOC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475420	0	43	-1.0	-55.37	360.86	4.19	-51.18
CCCCCOC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475421	0	45	-1.0	-53.10	369.61	6.34	-46.76
O=C([O-])[C@]1([N-]S(=O)(=O)C2=C(Cl)C=CC=C2[N+](=O)[O-])C[C@H](F)C1	REAL300017475422	0	30	-2.0	-126.69	284.97	5.39	-121.30
O=C([O-])[C@]1(NS(=O)(=O)C2=C(Cl)C=CC=C2[N+](=O)[O-])C[C@H](F)C1	REAL300017475422	1	31	-1.0	-57.98	284.49	5.80	-52.18
COC(=O)C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1F	REAL300017475423	0	35	-1.0	-42.81	312.94	3.97	-38.84
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475424	0	39	-1.0	-66.40	338.78	4.35	-62.05
COC(=O)CC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)S1	REAL300017475425	0	35	-1.0	-61.02	323.79	4.39	-56.63
COC(=O)C1=CSC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475426	0	32	-1.0	-40.23	301.74	3.00	-37.23
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475427	0	41	-1.0	-45.97	338.96	5.03	-40.94
COC(=O)C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1Cl	REAL300017475428	0	35	-1.0	-41.68	320.92	4.34	-37.34
COC(=O)C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1C	REAL300017475429	0	38	-1.0	-40.70	324.46	4.48	-36.22
COC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475430	0	35	-1.0	-56.78	304.28	4.15	-52.63
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC3=C2CCCC3)C[C@H](F)C1	REAL300017475431	0	39	-1.0	-57.15	311.70	6.58	-50.57
O=C([O-])[C@]1(NS(=O)(=O)CC2=CC=CC=C2C(F)(F)F)C[C@H](F)C1	REAL300017475432	0	35	-1.0	-55.05	306.29	5.58	-49.47
O=C([O-])[C@]1(NS(=O)(=O)C2=CN=CC(Br)=C2)C[C@H](F)C1	REAL300017475433	0	28	-1.0	-38.63	269.57	2.02	-36.61
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(SC(F)(F)F)C=C2)C[C@H](F)C1	REAL300017475434	0	33	-1.0	-53.51	310.13	5.21	-48.30
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C3COCC3=C2)C[C@H](F)C1	REAL300017475435	0	34	-1.0	-55.08	289.79	3.06	-52.02
O=C([O-])[C@]1(NS(=O)(=O)C2=CN=C3NC(=O)NC(=O)C3=C2)C[C@H](F)C1	REAL300017475436	0	34	-1.0	-55.74	304.49	-0.77	-56.51
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=C2S1	REAL300017475437	0	43	-1.0	-54.62	367.38	5.75	-48.87
COC(=O)CC1(CS(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)CC1	REAL300017475438	0	38	-1.0	-46.46	322.38	3.84	-42.62
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475439	0	34	-1.0	-51.38	312.68	3.86	-47.52
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)[N-][C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475439	1	33	-2.0	-120.49	314.10	3.59	-116.90
CC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C(F)C=C1F	REAL300017475440	0	32	-1.0	-53.82	275.49	4.23	-49.59
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475441	0	36	-1.0	-58.22	323.58	4.85	-53.37
CC(C)N1N=CC2=CC(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)=CC=C21	REAL300017475442	0	41	-1.0	-44.63	344.86	4.82	-39.81
CCCCCCN1C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(=O)NC1=O	REAL300017475443	0	47	-1.0	-50.76	380.37	4.09	-46.67
CCCCCCN1C=C(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)C(=O)NC1=O	REAL300017475443	1	46	-2.0	-128.74	392.81	4.53	-124.21
CC1=CN(C2=CC=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=C2F)N=C1	REAL300017475444	0	39	-1.0	-44.15	338.71	5.31	-38.84
COC(=O)C1=CC(OC)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)S1	REAL300017475445	0	36	-1.0	-57.59	328.22	3.05	-54.54
COC(=O)C1=CC(OC)=C(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)S1	REAL300017475445	1	35	-2.0	-126.32	332.49	3.59	-122.73
CCS(=O)(=O)NCCS(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475446	0	36	-1.0	-44.66	316.83	-1.95	-46.61
CC1=CC(F)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1F	REAL300017475447	0	32	-1.0	-54.60	291.07	4.70	-49.90
CC1=CC(F)=C(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1F	REAL300017475447	1	31	-2.0	-125.55	288.50	4.70	-120.85
CC1=CC(Cl)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1[N+](=O)[O-]	REAL300017475448	0	34	-1.0	-59.06	315.72	5.66	-53.40
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CC=C(Br)O2)C[C@H](F)C1	REAL300017475449	0	25	-2.0	-119.44	260.70	2.67	-116.77
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(Br)O2)C[C@H](F)C1	REAL300017475449	1	26	-1.0	-55.18	259.54	2.66	-52.52
CC1=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)OC2=CC=C(F)C=C12	REAL300017475450	0	35	-1.0	-46.50	310.37	5.22	-41.28
O=C([O-])[C@]1(NS(=O)(=O)C2=C(Cl)SC(Br)=C2)C[C@H](F)C1	REAL300017475451	0	26	-1.0	-49.94	283.99	4.13	-45.81
O=C([O-])[C@]1([N-]S(=O)(=O)C2=C(Cl)SC(Br)=C2)C[C@H](F)C1	REAL300017475451	1	25	-2.0	-116.86	284.02	4.18	-112.68
O=C([O-])[C@]1(NS(=O)(=O)C2=CC3=CC(F)=CC=C3S2)C[C@H](F)C1	REAL300017475452	0	32	-1.0	-53.73	298.71	5.24	-48.49
O=C([O-])[C@]1(NS(=O)(=O)C2=CC3=CC(Cl)=CC=C3S2)C[C@H](F)C1	REAL300017475453	0	32	-1.0	-53.71	308.97	5.67	-48.04
CC1=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C2=CC(Cl)=CC=C2S1	REAL300017475454	0	35	-1.0	-39.94	316.41	6.01	-33.93
O=C([O-])[C@]1(NS(=O)(=O)C2=CSC3=CC=C(Cl)C=C32)C[C@H](F)C1	REAL300017475455	0	32	-1.0	-52.26	312.98	5.78	-46.48
O=C([O-])[C@]1(NS(=O)(=O)C2=C(Cl)C=CC3=CC=CC=C32)C[C@H](F)C1	REAL300017475456	0	35	-1.0	-44.46	303.31	6.22	-38.24
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC3=CC=C(Cl)C=C32)C[C@H](F)C1	REAL300017475457	0	35	-1.0	-43.60	314.28	6.01	-37.59
CCOC(=O)C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CN1C	REAL300017475458	0	39	-1.0	-64.84	337.14	4.81	-60.03
CCOC(=O)C1CC2=CC(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)=CC=C2O1	REAL300017475459	0	43	-1.0	-44.61	367.64	5.53	-39.08
CS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1F	REAL300017475460	0	35	-1.0	-50.73	319.19	0.83	-49.90
CS(=O)(=O)CC1=CC=C(Cl)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475461	0	38	-1.0	-49.98	344.53	3.30	-46.68
CN1N=CN=C1COC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475462	0	42	-1.0	-45.63	361.18	4.86	-40.77
CC1=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)SC2=CC=CC(F)=C12	REAL300017475463	0	35	-1.0	-55.54	310.52	6.03	-49.51
O=C([O-])[C@]1(NS(=O)(=O)CCNS(=O)(=O)C2=CC=CC=C2)C[C@H](F)C1	REAL300017475464	0	40	-1.0	-43.72	353.73	0.41	-43.31
N#CC1=CC(F)=C(S(=O)(=O)[N-][C@@]2(C(=O)[O-])C[C@H](F)C2)C(F)=C1	REAL300017475465	0	29	-2.0	-121.80	285.61	4.58	-117.22
N#CC1=CC(F)=C(S(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)C(F)=C1	REAL300017475465	1	30	-1.0	-37.17	279.86	3.85	-33.32
CC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1N(C)C	REAL300017475466	0	40	-1.0	-41.58	328.92	3.94	-37.64
CN1C(Cl)=NC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475467	0	29	-1.0	-45.66	265.67	3.08	-42.58
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475468	0	34	-1.0	-61.15	313.01	5.49	-55.66
CSC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1Cl	REAL300017475469	0	33	-1.0	-42.36	308.82	4.76	-37.60
CN1C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)N=C1Cl	REAL300017475470	0	29	-1.0	-64.25	274.88	2.97	-61.28
CN1C=C(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)N=C1Cl	REAL300017475470	1	28	-2.0	-130.46	277.24	2.70	-127.76
N#CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N[C@@]1(C(=O)[O-])C[C@H](F)C1	REAL300017475471	0	32	-1.0	-53.74	298.73	4.49	-49.25
O=C([O-])[C@]1(NS(=O)(=O)CCC(=O)OCC2=CC=CC=C2)C[C@H](F)C1	REAL300017475472	0	41	-1.0	-47.66	354.88	5.81	-41.85
CN(C)C1=CC=C(Br)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475473	0	37	-1.0	-42.76	324.61	4.31	-38.45
CC1=NN2C=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=NC2=C1Cl	REAL300017475474	0	34	-1.0	-43.81	309.56	2.90	-40.91
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475475	0	35	-1.0	-40.60	314.06	5.21	-35.39
CCC1=NN(C)C(CC)=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475476	0	41	-1.0	-50.83	333.00	4.12	-46.71
CCC1=NOC2=NC=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=C12	REAL300017475477	0	36	-1.0	-42.03	315.33	0.96	-41.07
CC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC([N+](=O)[O-])=C1F	REAL300017475478	0	34	-1.0	-42.32	306.03	4.60	-37.72
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475479	0	35	-1.0	-40.50	303.73	4.77	-35.73
O=C([O-])[C@]1(NS(=O)(=O)C2=CN=C3NC=CC(Cl)=C23)C[C@H](F)C1	REAL300017475480	0	32	-1.0	-73.04	292.81	3.58	-69.46
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CN=C3NC=CC(Cl)=C23)C[C@H](F)C1	REAL300017475480	1	31	-2.0	-149.86	293.59	3.81	-146.05
NC(=O)COC1=CC=C(Cl)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475481	0	37	-1.0	-70.51	340.01	2.09	-68.42
O=C([O-])[C@]1(NS(=O)(=O)C2=CN=C(Cl)C=C2Cl)C[C@H](F)C1	REAL300017475482	0	28	-1.0	-37.62	279.89	2.51	-35.11
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CN=C(Cl)C=C2Cl)C[C@H](F)C1	REAL300017475482	1	27	-2.0	-111.65	281.99	3.10	-108.55
COC(=O)C1CCCCC1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475483	0	41	-1.0	-65.26	320.95	5.10	-60.16
COC(=O)C1(C2=CC=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=C2)CC1	REAL300017475484	0	42	-1.0	-41.66	352.14	5.90	-35.76
O=C([O-])[C@]1(NS(=O)(=O)C2=CN3CCCCC3=N2)C[C@H](F)C1	REAL300017475485	0	36	-1.0	-48.00	299.41	3.20	-44.80
N#CC1=CC(Cl)=CC=C1CS(=O)(=O)N[C@@]1(C(=O)[O-])C[C@H](F)C1	REAL300017475486	0	33	-1.0	-41.56	312.60	4.82	-36.74
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(OCC(F)(F)F)N=C2)C[C@H](F)C1	REAL300017475487	0	35	-1.0	-39.55	322.35	1.29	-38.26
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC=C2CN2C=NC=N2)C[C@H](F)C1	REAL300017475488	0	38	-1.0	-51.36	323.02	6.88	-44.48
CCC1=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C(C(=O)OC)O1	REAL300017475489	0	38	-1.0	-45.82	333.25	3.61	-42.21
O=C([O-])[C@]1(NS(=O)(=O)C2CCCN(C(=O)C3=CC=CC=C3)C2)C[C@H](F)C1	REAL300017475490	0	46	-1.0	-56.92	365.35	5.13	-51.79
COC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(C)=C1F	REAL300017475491	0	36	-1.0	-52.50	303.97	3.85	-48.65
O=C([O-])[C@]1(NS(=O)(=O)C2CCCN(C(=O)C3CCCC3)C2)C[C@H](F)C1	REAL300017475492	0	49	-1.0	-49.59	372.81	4.74	-44.85
O=C([O-])[C@]1(NS(=O)(=O)C2CN(C(=O)C3CCCC3)C2)C[C@H](F)C1	REAL300017475493	0	43	-1.0	-41.05	342.29	3.42	-37.63
O=C([O-])[C@]1(NS(=O)(=O)C2CN(C(=O)C3=CC=CC(Cl)=C3)C2)C[C@H](F)C1	REAL300017475494	0	40	-1.0	-61.99	354.29	4.66	-57.33
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475495	0	37	-1.0	-39.07	325.53	5.37	-33.70
N#CC1(CS(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)CCCCC1	REAL300017475496	0	39	-1.0	-41.77	308.89	4.22	-37.55
CC1(CS(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)CCCCC1	REAL300017475497	0	41	-1.0	-39.01	302.80	4.83	-34.18
O=C([O-])[C@]1(NS(=O)(=O)C2=CC3=CC=CC=C3OCC2)C[C@H](F)C1	REAL300017475498	0	38	-1.0	-45.01	312.67	4.71	-40.30
O=C([O-])[C@]1(NS(=O)(=O)C2=CN(CC(F)F)N=C2)C[C@H](F)C1	REAL300017475499	0	32	-1.0	-39.75	291.74	2.06	-37.69
COC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1F	REAL300017475500	0	33	-1.0	-40.43	289.47	2.65	-37.78
COCCOC1=CC=C(F)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475501	0	40	-1.0	-60.32	346.18	3.88	-56.44
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475502	0	43	-1.0	-59.48	372.22	5.11	-54.37
CC(C)C1=CC=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475503	0	38	-1.0	-41.53	304.88	5.19	-36.34
O=C([O-])[C@]1(NS(=O)(=O)C2=CC(Cl)=CC=C2OCC2CCC2)C[C@H](F)C1	REAL300017475504	0	43	-1.0	-58.17	371.38	7.15	-51.02
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)=CC=C2O1	REAL300017475505	0	44	-1.0	-52.01	378.07	6.47	-45.54
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475506	0	41	-1.0	-66.58	346.86	6.12	-60.46
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(Cl)C(F)=C2Cl)C[C@H](F)C1	REAL300017475507	0	29	-1.0	-37.43	289.93	4.46	-32.97
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CC=C(Cl)C(F)=C2Cl)C[C@H](F)C1	REAL300017475507	1	28	-2.0	-113.92	292.55	4.94	-108.98
CC1=C(Cl)SC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475508	0	29	-1.0	-38.56	281.83	3.56	-35.00
COC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(F)=C1	REAL300017475509	0	33	-1.0	-52.60	291.79	3.25	-49.35
CC1=CC=C(C)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1[N+](=O)[O-]	REAL300017475510	0	37	-1.0	-55.16	310.32	6.54	-48.62
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(CC(F)(F)F)C=C2)C[C@H](F)C1	REAL300017475511	0	35	-1.0	-39.33	313.98	5.06	-34.27
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(C)=C1[N+](=O)[O-]	REAL300017475512	0	39	-1.0	-39.88	342.25	6.20	-33.68
CCC1=CC=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475513	0	35	-1.0	-57.39	287.68	5.61	-51.78
COC(=O)NC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475514	0	37	-1.0	-55.15	321.28	2.01	-53.14
CN(C)C1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475515	0	37	-1.0	-43.74	306.83	3.70	-40.04
O=C([O-])[C@]1(NS(=O)(=O)C2=CC3=CC=CC=C3OC2)C[C@H](F)C1	REAL300017475516	0	35	-1.0	-42.69	297.33	3.75	-38.94
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC(C(F)F)=C2)C[C@H](F)C1	REAL300017475518	0	32	-1.0	-53.31	285.92	4.62	-48.69
O=C([O-])[C@]1(NS(=O)(=O)C2=CC(Cl)=CC(C(F)(F)F)=C2)C[C@H](F)C1	REAL300017475519	0	32	-1.0	-36.51	309.56	4.78	-31.73
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(C(F)(F)F)C=C2F)C[C@H](F)C1	REAL300017475520	0	32	-1.0	-48.96	301.04	4.95	-44.01
CC1=CC(Br)=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475521	0	32	-1.0	-40.81	297.02	4.56	-36.25
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475522	0	40	-1.0	-39.71	308.32	0.91	-38.80
CSC1=CC=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475523	0	33	-1.0	-43.89	292.60	4.25	-39.64
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475524	0	40	-1.0	-64.84	333.25	3.85	-60.99
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC=C2S(=O)(=O)NC2CC2)C[C@H](F)C1	REAL300017475525	0	41	-1.0	-45.15	351.32	2.92	-42.23
COC1=C(F)C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1[N+](=O)[O-]	REAL300017475526	0	35	-1.0	-41.98	317.89	4.10	-37.88
COC(=O)NC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1[N+](=O)[O-]	REAL300017475527	0	39	-1.0	-42.41	343.76	2.53	-39.88
COC(=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(OC)=C1	REAL300017475528	0	39	-1.0	-42.60	323.12	4.07	-38.53
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475529	0	32	-1.0	-54.88	300.40	5.46	-49.42
CC1=CC(C)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1[N+](=O)[O-]	REAL300017475530	0	37	-1.0	-65.81	317.84	5.76	-60.05
O=C([O-])[C@]1(NS(=O)(=O)CC2=CC=CC3=CC=CN=C32)C[C@H](F)C1	REAL300017475531	0	37	-1.0	-52.08	317.36	4.61	-47.47
O=C([O-])[C@]1(NS(=O)(=O)C2CCS(=O)(=O)CC2)C[C@H](F)C1	REAL300017475532	0	35	-1.0	-60.78	293.91	0.21	-60.57
CN1C(=O)N(C)C2=CC(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)=CC=C21	REAL300017475533	0	39	-1.0	-44.94	333.53	4.20	-40.74
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(N3C=NN=N3)C=C2)C[C@H](F)C1	REAL300017475534	0	34	-1.0	-40.06	301.85	3.48	-36.58
COC1=CC(F)=C(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)C(F)=C1	REAL300017475535	0	32	-2.0	-129.49	294.54	3.48	-126.01
COC1=CC(F)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(F)=C1	REAL300017475535	1	33	-1.0	-41.68	290.06	2.82	-38.86
CCOC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(C)=C1	REAL300017475536	0	39	-1.0	-55.67	321.74	4.73	-50.94
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475537	0	37	-1.0	-50.81	330.40	-0.55	-51.36
CS(=O)(=O)CCS(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475538	0	31	-1.0	-62.91	281.78	-0.85	-63.76
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475539	0	38	-1.0	-55.81	324.36	5.45	-50.36
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC=C2OC(F)F)C[C@H](F)C1	REAL300017475540	0	33	-1.0	-56.86	294.45	3.86	-53.00
CSC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475541	0	33	-1.0	-40.64	293.78	4.32	-36.32
CCCOC(=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475542	0	41	-1.0	-40.62	351.87	5.66	-34.96
CCC(=O)NC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475543	0	39	-1.0	-57.85	331.05	3.50	-54.35
O=C([O-])[C@]1(NS(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)C[C@H](F)C1	REAL300017475544	0	35	-1.0	-40.63	316.21	5.05	-35.58
CCN(CC1=CC=CC=C1)S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475545	0	40	-1.0	-39.79	320.13	5.51	-34.28
CCN1C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)N=C1C	REAL300017475546	0	35	-1.0	-46.73	300.28	3.02	-43.71
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(Cl)N=C2Cl)C[C@H](F)C1	REAL300017475547	0	28	-1.0	-46.62	284.14	3.07	-43.55
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CC=C(Cl)N=C2Cl)C[C@H](F)C1	REAL300017475547	1	27	-2.0	-111.26	284.53	2.63	-108.63
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC3=C2OCCO3)C[C@H](F)C1	REAL300017475548	0	35	-1.0	-44.99	296.98	2.98	-42.01
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC3=NC=CC=C23)C[C@H](F)C1	REAL300017475549	0	34	-1.0	-55.45	291.83	4.24	-51.21
O=C([O-])[C@]1(NS(=O)(=O)C2=CC3=CC=C(OC(F)F)C=C3CC2)C[C@H](F)C1	REAL300017475550	0	41	-1.0	-58.02	349.06	5.76	-52.26
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC(F)=C2F)C[C@H](F)C1	REAL300017475551	0	29	-1.0	-46.56	255.24	3.08	-43.48
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CC=CC(F)=C2F)C[C@H](F)C1	REAL300017475551	1	28	-2.0	-122.69	269.68	3.87	-118.82
O=C([O-])[C@]1(NS(=O)(=O)C2=CC(Br)=CC=C2F)C[C@H](F)C1	REAL300017475552	0	29	-1.0	-53.71	270.08	4.16	-49.55
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CC(Br)=CC=C2F)C[C@H](F)C1	REAL300017475552	1	28	-2.0	-125.67	283.39	4.62	-121.05
CC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C(F)(F)F	REAL300017475553	0	35	-1.0	-38.17	307.67	4.80	-33.37
O=C([O-])[C@]1(NS(=O)(=O)C2=CSC(C3=CC=C(F)C=C3)=N2)C[C@H](F)C1	REAL300017475554	0	35	-1.0	-41.14	326.98	4.02	-37.12
CC1=NN(C)C2=NC=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=C12	REAL300017475555	0	37	-1.0	-43.70	319.57	2.97	-40.73
O=C([O-])[C@]1(NS(=O)(=O)CC2=CC=C(Br)C=C2F)C[C@H](F)C1	REAL300017475556	0	32	-1.0	-39.68	304.10	4.71	-34.97
CC1=NOC2=NC=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=C12	REAL300017475557	0	33	-1.0	-42.13	293.51	0.22	-41.91
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(CCCCl)C=C2)C[C@H](F)C1	REAL300017475558	0	38	-1.0	-41.26	335.12	6.14	-35.12
COCC1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475559	0	36	-1.0	-41.74	308.81	3.00	-38.74
O=C([O-])[C@]1(NS(=O)(=O)C2=CC([N+](=O)[O-])=CC=C2Br)C[C@H](F)C1	REAL300017475560	0	31	-1.0	-38.51	298.84	4.54	-33.97
COC(=O)C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C(C(=O)OC)S1	REAL300017475561	0	38	-1.0	-45.80	352.18	4.41	-41.39
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475562	0	35	-1.0	-58.71	306.04	5.30	-53.41
O=C([O-])[C@]1(NS(=O)(=O)CC2=CC=CC=C2Cl)C[C@H](F)C1	REAL300017475563	0	32	-1.0	-42.80	290.24	4.49	-38.31
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(N3CCCS3(=O)=O)C=C2)C[C@H](F)C1	REAL300017475564	0	41	-1.0	-57.00	351.08	1.90	-55.10
O=C([O-])[C@]1(NS(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)C[C@H](F)C1	REAL300017475565	0	36	-1.0	-37.82	322.74	3.81	-34.01
O=C([O-])[C@]1(NS(=O)(=O)C2=CC(Br)=CC=C2Cl)C[C@H](F)C1	REAL300017475566	0	29	-1.0	-52.72	290.39	4.99	-47.73
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)=CN=C21	REAL300017475567	0	37	-1.0	-39.33	323.26	0.64	-38.69
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475568	0	34	-2.0	-117.89	305.75	5.01	-112.88
O=C([O-])C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1Br	REAL300017475569	0	31	-2.0	-119.22	298.73	4.78	-114.44
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475570	0	38	-2.0	-99.27	338.96	2.88	-96.39
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475571	0	39	-2.0	-102.36	325.62	5.81	-96.55
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475572	0	38	-2.0	-108.01	319.19	4.74	-103.27
COC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1CC(=O)[O-]	REAL300017475573	0	38	-2.0	-111.80	332.65	3.97	-107.83
CC1=CC(C)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C(=O)[O-]	REAL300017475574	0	37	-2.0	-130.22	317.55	5.67	-124.55
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475575	0	35	-2.0	-115.54	304.77	2.53	-113.01
COC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC(C(=O)[O-])=C1OC	REAL300017475576	0	39	-2.0	-100.21	340.81	4.10	-96.11
CCOC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C(=O)[O-]	REAL300017475577	0	38	-2.0	-132.16	331.21	5.30	-126.86
O=C([O-])C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CS1	REAL300017475578	0	28	-2.0	-118.66	274.02	3.36	-115.30
CC1=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C(C(=O)[O-])O1	REAL300017475579	0	31	-2.0	-116.38	286.50	2.96	-113.42
O=C([O-])C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC2=C1OCCO2	REAL300017475580	0	37	-2.0	-105.56	324.66	4.06	-101.50
O=C([O-])CCCOC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1F	REAL300017475581	0	41	-2.0	-98.79	362.30	5.10	-93.69
O=C([O-])COC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1Cl	REAL300017475582	0	35	-2.0	-99.08	329.17	4.67	-94.41
CC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1OCC(=O)[O-]	REAL300017475583	0	38	-2.0	-101.67	333.35	5.30	-96.37
CC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1OCCCC(=O)[O-]	REAL300017475584	0	44	-2.0	-102.00	375.80	6.23	-95.77
O=C([O-])C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC(Cl)=C1Cl	REAL300017475585	0	31	-2.0	-99.73	309.11	4.67	-95.06
O=C([O-])C1=CC(Cl)=C(Cl)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475586	0	31	-2.0	-109.29	312.93	5.42	-103.87
CC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(C)=C1C(=O)[O-]	REAL300017475587	0	37	-2.0	-102.75	316.54	5.74	-97.01
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475588	0	34	-2.0	-104.37	298.75	5.06	-99.31
O=C([O-])C1=CC(Br)=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475589	0	31	-2.0	-115.44	304.23	4.96	-110.48
O=C([O-])C1=CC(F)=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475590	0	31	-2.0	-111.59	288.46	3.92	-107.67
O=C([O-])C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(Cl)=C1	REAL300017475591	0	31	-2.0	-98.82	300.53	5.08	-93.74
O=C([O-])C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1F	REAL300017475592	0	31	-2.0	-108.86	287.08	3.88	-104.98
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475593	0	34	-2.0	-120.06	315.19	5.42	-114.64
O=C([O-])C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC(Cl)=C1F	REAL300017475594	0	31	-2.0	-101.95	302.13	4.35	-97.60
O=C([O-])C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC(F)=C1Cl	REAL300017475595	0	31	-2.0	-99.77	300.03	4.29	-95.48
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1F	REAL300017475596	0	34	-2.0	-115.17	310.75	5.07	-110.10
CCOC(=O)C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1F	REAL300017475597	0	38	-1.0	-55.58	335.01	5.37	-50.21
O=C([O-])[C@]1(NS(=O)(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3)C[C@H](F)C1	REAL300017475598	0	37	-1.0	-54.76	319.84	4.40	-50.36
O=C([O-])[C@]1(NS(=O)(=O)C2=CC(F)=CC=C2Cl)C[C@H](F)C1	REAL300017475599	0	29	-1.0	-54.01	275.90	4.51	-49.50
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475600	0	48	-1.0	-62.08	385.96	7.09	-54.99
O=C([O-])[C@]1(NS(=O)(=O)CC2=C(Cl)C=CC=C2Cl)C[C@H](F)C1	REAL300017475601	0	32	-1.0	-44.29	304.51	4.98	-39.31
N#CC1=CC=C(S(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)C(Cl)=C1	REAL300017475602	0	30	-1.0	-49.76	292.90	4.92	-44.84
CC(=O)NC1=CC(F)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1Cl	REAL300017475603	0	36	-1.0	-54.32	331.27	3.36	-50.96
CC(=O)NC1=CC(F)=C(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1Cl	REAL300017475603	1	35	-2.0	-128.03	331.68	3.52	-124.51
CC1CC2=CC(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)=CC=C2O1	REAL300017475604	0	37	-1.0	-42.01	311.05	3.92	-38.09
COC1=CC(Cl)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1Cl	REAL300017475605	0	33	-1.0	-40.47	314.93	3.61	-36.86
CCC1=CC=CC(CC)=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475606	0	41	-1.0	-51.85	308.47	6.91	-44.94
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475607	0	41	-1.0	-58.94	341.88	2.57	-56.37
COC(=O)C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CS1	REAL300017475608	0	32	-1.0	-45.64	301.59	2.95	-42.69
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475609	0	38	-1.0	-58.47	338.10	6.22	-52.25
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(OC3=CC=CC(Cl)=C3)C=C2)C[C@H](F)C1	REAL300017475610	0	40	-1.0	-55.01	360.21	7.17	-47.84
O=C([O-])[C@]1(NS(=O)(=O)C2=CSC(C3=CC=CC=C3)=N2)C[C@H](F)C1	REAL300017475611	0	35	-1.0	-45.21	321.39	3.98	-41.23
O=C([O-])[C@]1(NS(=O)(=O)C2=CSC(C3=CC=C(Cl)C=C3)=N2)C[C@H](F)C1	REAL300017475612	0	35	-1.0	-41.17	337.30	4.48	-36.69
COC(=O)C1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1C	REAL300017475613	0	38	-1.0	-53.94	318.43	5.01	-48.93
O=C([O-])[C@]1(NS(=O)(=O)C2=CC(Br)=CC([N+](=O)[O-])=C2)C[C@H](F)C1	REAL300017475614	0	31	-1.0	-53.91	303.28	5.05	-48.86
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475615	0	41	-1.0	-43.90	333.34	3.68	-40.22
CCOC(=O)N1CCC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)CC1	REAL300017475616	0	43	-1.0	-42.11	349.57	3.36	-38.75
CC1=NC(C2=CC=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=C2)=CO1	REAL300017475617	0	38	-1.0	-45.47	330.14	2.34	-43.13
O=C([O-])[C@]1(NS(=O)(=O)C2=CN=C(Cl)C(Cl)=C2)C[C@H](F)C1	REAL300017475618	0	28	-1.0	-38.01	280.65	2.30	-35.71
O=C([O-])[C@]1(NS(=O)(=O)C2=CC3=CC=CC=C3O2)C[C@H](F)C1	REAL300017475619	0	32	-1.0	-58.78	284.53	4.35	-54.43
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)C[C@H](F)C1	REAL300017475619	1	31	-2.0	-129.32	286.31	4.33	-124.99
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C3OCOC3=C2)C[C@H](F)C1	REAL300017475620	0	32	-1.0	-57.18	280.43	2.46	-54.72
O=C([O-])[C@]1(NS(=O)(=O)C2=CN=C3CCCN23)C[C@H](F)C1	REAL300017475621	0	33	-1.0	-53.20	280.56	3.73	-49.47
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C3OCCCC3=C2)C[C@H](F)C1	REAL300017475622	0	37	-1.0	-55.70	307.74	4.36	-51.34
COC1=CC=C(Cl)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475623	0	33	-1.0	-43.28	296.83	3.03	-40.25
COC(=O)C1=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C2=CC=CC=C2S1	REAL300017475624	0	38	-1.0	-57.34	335.32	6.63	-50.71
COC(=O)CC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475625	0	38	-1.0	-60.58	331.13	5.23	-55.35
O=C([O-])[C@]1(NS(=O)(=O)C2CC3=CC=CC=C3C2)C[C@H](F)C1	REAL300017475626	0	36	-1.0	-43.22	299.01	5.12	-38.10
CC1=CC=C(N2C=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=N2)C=C1	REAL300017475627	0	39	-1.0	-56.73	336.80	5.54	-51.19
O=C([O-])[C@]1(NS(=O)(=O)C2CN(C(=O)OCC3=CC=CC=C3)C2)C[C@H](F)C1	REAL300017475628	0	44	-1.0	-59.76	381.40	5.06	-54.70
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)S1	REAL300017475629	0	31	-1.0	-37.34	291.74	3.68	-33.66
CC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=C21	REAL300017475630	0	40	-1.0	-60.04	334.27	4.41	-55.63
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC(Cl)=C2Br)C[C@H](F)C1	REAL300017475631	0	29	-1.0	-50.64	290.22	5.12	-45.52
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(Cl)C(Br)=C2)C[C@H](F)C1	REAL300017475632	0	29	-1.0	-37.83	289.38	4.36	-33.47
COC1=CC(C)=CC(C)=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475633	0	39	-1.0	-44.46	317.18	4.98	-39.48
CC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1C#N	REAL300017475634	0	33	-1.0	-51.96	293.70	4.66	-47.30
COC(=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1F	REAL300017475635	0	35	-1.0	-45.69	313.41	3.97	-41.72
COC1=CC=C(Cl)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475636	0	33	-1.0	-51.35	282.60	4.48	-46.87
COC1=CC=C(C)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475637	0	36	-1.0	-60.97	299.19	3.90	-57.07
N#CC1=CC=C(S(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)C=C1Br	REAL300017475638	0	30	-1.0	-37.47	293.74	4.17	-33.30
COC1=CC(C)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1Cl	REAL300017475639	0	36	-1.0	-59.62	317.65	4.28	-55.34
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)S1	REAL300017475640	0	35	-1.0	-42.87	330.86	4.16	-38.71
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)S1	REAL300017475640	1	34	-2.0	-113.02	333.53	4.77	-108.25
CC(=O)NC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1F	REAL300017475641	0	36	-1.0	-44.60	315.81	2.26	-42.34
COC1=CC(Cl)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1OC	REAL300017475642	0	37	-1.0	-42.96	328.13	2.98	-39.98
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(OC(F)F)C(F)=C2)C[C@H](F)C1	REAL300017475643	0	33	-1.0	-44.45	299.56	2.93	-41.52
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(C(F)(F)F)C(F)=C2)C[C@H](F)C1	REAL300017475644	0	32	-1.0	-36.28	298.42	4.34	-31.94
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C	REAL300017475645	0	40	-1.0	-48.07	345.20	0.24	-47.83
N#CCC1=CC=CC(S(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)=C1	REAL300017475646	0	33	-1.0	-41.99	295.50	4.45	-37.54
COC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(Br)=C1	REAL300017475647	0	33	-1.0	-52.94	304.83	3.98	-48.96
CS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=N1	REAL300017475648	0	34	-1.0	-62.25	310.83	-0.76	-63.01
CC1=CC2=C(C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1)OCO2	REAL300017475649	0	35	-1.0	-43.03	294.18	2.67	-40.36
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475650	0	35	-1.0	-49.80	306.71	4.97	-44.83
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(Cl)C=C2Cl)C[C@H](F)C1	REAL300017475651	0	29	-1.0	-49.45	288.88	5.02	-44.43
CC1=CC(F)=CC(C)=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475652	0	35	-1.0	-38.85	284.85	4.73	-34.12
O=C([O-])[C@]1(NS(=O)(=O)C2=CC(Cl)=CC=C2Br)C[C@H](F)C1	REAL300017475653	0	29	-1.0	-52.43	288.89	5.03	-47.40
COC1=CC2=C(C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1)OCC(=O)N2	REAL300017475654	0	39	-1.0	-52.99	316.38	1.17	-51.82
N#CC1=CC=C(S(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)S1	REAL300017475655	0	27	-1.0	-53.34	265.85	3.30	-50.04
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC3=NSN=C32)C[C@H](F)C1	REAL300017475656	0	30	-1.0	-44.19	267.58	1.88	-42.31
COC1=CN=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475657	0	32	-1.0	-53.41	278.64	1.10	-52.31
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC(Br)=C2F)C[C@H](F)C1	REAL300017475658	0	29	-1.0	-43.18	269.81	3.66	-39.52
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CC=CC(Br)=C2F)C[C@H](F)C1	REAL300017475658	1	28	-2.0	-127.22	283.17	4.54	-122.68
COC(=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1OC	REAL300017475659	0	39	-1.0	-43.45	335.82	3.98	-39.47
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475660	0	33	-1.0	-42.90	304.47	0.58	-42.32
CCOC1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475661	0	36	-1.0	-59.74	304.88	4.01	-55.73
CC1(C)CC2=CC=CC(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)=C2O1	REAL300017475662	0	40	-1.0	-46.72	332.16	4.53	-42.19
N#CC1=CC(S(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)=CC=C1C(F)(F)F	REAL300017475663	0	33	-1.0	-48.46	310.71	4.92	-43.54
O=C([O-])C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C(Cl)C=C1Cl	REAL300017475664	0	31	-2.0	-110.06	310.44	4.73	-105.33
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475665	0	35	-2.0	-102.65	291.39	4.45	-98.20
O=C([O-])C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1O	REAL300017475666	0	32	-2.0	-121.32	290.83	1.90	-119.42
O=C([O-])C=CC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475667	0	35	-2.0	-101.04	314.00	5.13	-95.91
O=C([O-])C1=CC=C(Br)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475668	0	31	-2.0	-109.53	298.95	4.43	-105.10
O=C([O-])CCC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475669	0	37	-2.0	-101.46	325.78	5.90	-95.56
O=C([O-])C1=CC=C(F)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475670	0	31	-2.0	-100.09	277.98	3.65	-96.44
O=C([O-])CC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475671	0	34	-2.0	-99.02	303.62	4.62	-94.40
COC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C(=O)[O-]	REAL300017475672	0	35	-2.0	-131.57	309.35	4.39	-127.18
O=C([O-])COC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475673	0	35	-2.0	-101.19	313.28	4.60	-96.59
O=C([O-])COC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1F	REAL300017475674	0	35	-2.0	-102.46	319.85	4.19	-98.27
O=C([O-])C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(F)=C1	REAL300017475675	0	31	-2.0	-96.99	290.75	4.53	-92.46
O=C([O-])C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1Cl	REAL300017475676	0	31	-2.0	-104.25	294.55	4.25	-100.00
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475677	0	34	-2.0	-130.09	296.95	4.73	-125.36
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475678	0	39	-2.0	-96.06	345.94	5.25	-90.81
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475679	0	31	-2.0	-106.49	296.42	4.50	-101.99
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475679	1	30	-3.0	-184.66	296.66	4.63	-180.03
CC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC(C(=O)[O-])=C1C	REAL300017475680	0	37	-2.0	-101.76	318.68	5.49	-96.27
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475681	0	33	-2.0	-93.33	311.04	5.03	-88.30
COC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C(Cl)C=C1C(=O)[O-]	REAL300017475682	0	35	-2.0	-107.63	323.27	4.51	-103.12
O=C([O-])C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1Br	REAL300017475683	0	31	-2.0	-102.86	297.94	4.32	-98.54
CC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC(C(=O)[O-])=C1F	REAL300017475684	0	34	-2.0	-99.44	307.04	4.97	-94.47
CC1=CC(F)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C(=O)[O-]	REAL300017475685	0	34	-2.0	-101.45	291.98	4.62	-96.83
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1Cl	REAL300017475686	0	34	-2.0	-117.92	316.54	5.59	-112.33
CC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC(C(=O)[O-])=C1Cl	REAL300017475687	0	34	-2.0	-97.64	313.44	5.28	-92.36
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475688	0	34	-2.0	-94.02	309.86	5.41	-88.61
COC1=CC(Cl)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C(=O)[O-]	REAL300017475689	0	35	-2.0	-115.89	322.97	4.34	-111.55
O=C([O-])C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C([N+](=O)[O-])=C1	REAL300017475690	0	33	-2.0	-92.49	302.05	5.86	-86.63
O=C([O-])C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)S1	REAL300017475691	0	28	-2.0	-104.96	274.06	3.44	-101.52
O=C([O-])CC1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475692	0	34	-2.0	-99.66	304.73	4.62	-95.04
O=C([O-])C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1[N+](=O)[O-]	REAL300017475693	0	33	-2.0	-127.95	309.60	5.46	-122.49
CC1=CC(C)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(C)=C1CC(=O)[O-]	REAL300017475694	0	43	-2.0	-101.15	340.97	6.42	-94.73
O=C([O-])C1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1[N+](=O)[O-]	REAL300017475695	0	33	-2.0	-102.01	305.84	6.13	-95.88
CC(C)(C)C1=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C(C(=O)[O-])S1	REAL300017475696	0	40	-2.0	-117.07	337.08	5.61	-111.46
CC1=C(Cl)C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C(=O)[O-]	REAL300017475697	0	34	-2.0	-96.36	315.72	5.40	-90.96
CC1=C(F)C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C(=O)[O-]	REAL300017475698	0	34	-2.0	-103.95	308.15	4.57	-99.38
O=C([O-])C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC2=CC=CC=C21	REAL300017475699	0	37	-2.0	-113.40	322.70	5.93	-107.47
N#CC1=C(Cl)C=CC=C1S(=O)(=O)N[C@@]1(C(=O)[O-])C[C@H](F)C1	REAL300017475700	0	30	-1.0	-38.63	287.48	3.74	-34.89
CC1=CC=C(C#N)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475701	0	33	-1.0	-60.67	290.99	4.87	-55.80
COC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C(=O)N(C)C	REAL300017475702	0	43	-1.0	-51.90	356.83	3.18	-48.72
CC1CC2=CC(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)=CC(Cl)=C2O1	REAL300017475703	0	37	-1.0	-41.50	326.76	4.37	-37.13
CC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1[N+](=O)[O-]	REAL300017475704	0	34	-1.0	-50.39	300.69	5.07	-45.32
CC1=CC=C(Br)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475705	0	32	-1.0	-40.63	292.33	4.71	-35.92
COC(=O)C1=COC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475706	0	32	-1.0	-54.86	295.01	2.67	-52.19
COC(=O)C1=COC(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475706	1	31	-2.0	-120.66	296.94	2.62	-118.04
COC1=CC=CC=C1N1C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=N1	REAL300017475707	0	40	-1.0	-60.23	341.62	4.44	-55.79
O=C([O-])[C@]1(NS(=O)(=O)C2=CN=C3C=CSC3=C2)C[C@H](F)C1	REAL300017475708	0	31	-1.0	-54.34	285.81	3.15	-51.19
CC(=O)N(C)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475709	0	39	-1.0	-52.03	320.52	3.50	-48.53
COC1=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)SC=C1	REAL300017475710	0	30	-1.0	-58.99	273.30	2.79	-56.20
CC(=O)NC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1C	REAL300017475711	0	39	-1.0	-52.21	327.28	3.02	-49.19
O=C([O-])[C@]1(NS(=O)(=O)CCCC(F)(F)F)C[C@H](F)C1	REAL300017475712	0	31	-1.0	-36.90	280.86	3.07	-33.83
O=C([O-])[C@]1(NS(=O)(=O)CC2=NOC3=CC=CC=C32)C[C@H](F)C1	REAL300017475713	0	34	-1.0	-44.29	300.83	3.41	-40.88
O=C([O-])[C@]1(NS(=O)(=O)C2=C3NC(=O)COC3=CC=C2)C[C@H](F)C1	REAL300017475714	0	35	-1.0	-54.10	303.61	1.50	-52.60
CN1CCCC2=CC=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=C21	REAL300017475715	0	41	-1.0	-57.44	327.88	4.32	-53.12
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(C(F)(F)F)N=C2)C[C@H](F)C1	REAL300017475716	0	31	-1.0	-40.87	289.02	2.46	-38.41
CC1=CC=C(Cl)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475717	0	32	-1.0	-40.91	290.90	4.42	-36.49
COC1=CC=CC(OC)=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475718	0	37	-1.0	-45.79	304.07	3.73	-42.06
CC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CN=C1Cl	REAL300017475719	0	31	-1.0	-48.25	285.08	3.03	-45.22
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C3NC(=O)C=CC3=C2)C[C@H](F)C1	REAL300017475720	0	35	-1.0	-56.31	305.12	2.81	-53.50
O=C([O-])[C@]1(NS(=O)(=O)C2=CSC([N+](=O)[O-])=C2)C[C@H](F)C1	REAL300017475721	0	28	-1.0	-35.84	274.86	3.08	-32.76
CC(C)(C)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)S1	REAL300017475722	0	38	-1.0	-55.87	326.20	5.36	-50.51
CC1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1C#N	REAL300017475723	0	33	-1.0	-40.66	291.40	3.85	-36.81
COC1=CC(OC)=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475724	0	37	-1.0	-46.49	313.09	1.89	-44.60
N#CC1=CC=C(Cl)C(S(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)=C1	REAL300017475725	0	30	-1.0	-39.13	290.33	4.17	-34.96
CN1C=NC2=CC(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)=CC=C21	REAL300017475726	0	35	-1.0	-58.17	302.64	5.13	-53.04
CC1=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C2=NC=CC=C2C=C1	REAL300017475727	0	37	-1.0	-66.03	305.82	5.54	-60.49
CCC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1CC	REAL300017475728	0	41	-1.0	-41.75	330.28	5.86	-35.89
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475729	0	37	-1.0	-38.22	306.73	5.43	-32.79
CC1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1Cl	REAL300017475730	0	32	-1.0	-41.73	288.81	4.34	-37.39
COC(=O)C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C(C)O1	REAL300017475731	0	35	-1.0	-60.33	314.28	3.41	-56.92
CC1=C(C)SC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475732	0	32	-1.0	-41.76	286.84	3.75	-38.01
CC1=CC=CC(F)=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475733	0	32	-1.0	-43.13	273.18	4.17	-38.96
NC1=NC=C(Cl)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475734	0	30	-1.0	-40.86	276.11	0.66	-40.20
CCC1=NC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)S1	REAL300017475735	0	31	-1.0	-51.96	283.27	2.31	-49.65
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC=C2C2=CC=NO2)C[C@H](F)C1	REAL300017475736	0	35	-1.0	-59.07	302.77	5.17	-53.90
COC(=O)C1=NSC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475737	0	31	-1.0	-41.37	289.30	1.99	-39.38
COC(=O)C1=NSC=C1S(=O)(=O)[N-][C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475737	1	30	-2.0	-123.58	290.49	2.58	-121.00
COC(=O)C1=C(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)SC=N1	REAL300017475738	0	30	-2.0	-132.42	291.46	2.00	-130.42
COC(=O)C1=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)SC=N1	REAL300017475738	1	31	-1.0	-53.13	289.67	2.23	-50.90
CC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC(C)=C1F	REAL300017475739	0	35	-1.0	-39.67	300.61	4.64	-35.03
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C3CCNC(=O)C3=C2)C[C@H](F)C1	REAL300017475740	0	37	-1.0	-59.53	313.32	2.22	-57.31
O=C([O-])[C@]1(NS(=O)(=O)N2CCC3(CC2)OCCO3)C[C@H](F)C1	REAL300017475741	0	40	-1.0	-41.92	313.83	1.99	-39.93
COC(=O)C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CN1C	REAL300017475742	0	36	-1.0	-64.72	314.92	3.88	-60.84
O=C([O-])[C@]1(NS(=O)(=O)C2=CN=CC(Cl)=C2)C[C@H](F)C1	REAL300017475743	0	28	-1.0	-38.96	265.34	1.93	-37.03
CC1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1F	REAL300017475744	0	32	-1.0	-59.44	269.14	4.18	-55.26
CC(C)C(=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475745	0	40	-1.0	-40.67	336.21	5.11	-35.56
O=C([O-])[C@]1(NS(=O)(=O)CC2=CC(Cl)=CC=C2F)C[C@H](F)C1	REAL300017475746	0	32	-1.0	-42.37	298.78	4.57	-37.80
O=C([O-])[C@]1(NS(=O)(=O)CC2=CC=C(F)C(Cl)=C2)C[C@H](F)C1	REAL300017475747	0	32	-1.0	-37.77	302.24	4.71	-33.06
O=C([O-])[C@]1(NS(=O)(=O)C2=C(F)C=CC=C2Cl)C[C@H](F)C1	REAL300017475748	0	29	-1.0	-55.76	269.00	4.41	-51.35
O=C([O-])[C@]1([N-]S(=O)(=O)C2=C(F)C=CC=C2Cl)C[C@H](F)C1	REAL300017475748	1	28	-2.0	-125.38	273.16	4.61	-120.77
CC1=CC(F)=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475749	0	32	-1.0	-42.59	281.56	4.01	-38.58
COC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CN=C1Cl	REAL300017475750	0	32	-1.0	-42.00	294.42	1.19	-40.81
N#CC1=CC=C(F)C(CS(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)=C1	REAL300017475751	0	33	-1.0	-43.36	303.46	4.47	-38.89
COC(=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=N1	REAL300017475752	0	34	-1.0	-43.05	304.48	2.03	-41.02
O=C([O-])[C@]1([N-]S(=O)(=O)C2=C(Cl)C=CN=C2Cl)C[C@H](F)C1	REAL300017475753	0	27	-2.0	-117.41	275.91	3.27	-114.14
O=C([O-])[C@]1(NS(=O)(=O)C2=C(Cl)C=CN=C2Cl)C[C@H](F)C1	REAL300017475753	1	28	-1.0	-38.83	272.27	2.67	-36.16
COCC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475754	0	36	-1.0	-55.40	308.89	3.50	-51.90
COC1=CC(C#N)=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475755	0	34	-1.0	-51.34	286.46	4.34	-47.00
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475756	0	35	-1.0	-40.19	325.83	4.45	-35.74
O=C([O-])[C@]1(NS(=O)(=O)C2=C(Cl)C=C3NC(=O)OC3=C2)C[C@H](F)C1	REAL300017475757	0	32	-1.0	-40.38	299.02	1.23	-39.15
CCOC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=N1	REAL300017475758	0	35	-1.0	-42.85	302.78	0.83	-42.02
CS(=O)(=O)CC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475759	0	38	-1.0	-68.01	338.79	1.96	-66.05
CC(=O)NC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1F	REAL300017475760	0	36	-1.0	-47.26	314.66	2.23	-45.03
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=C21	REAL300017475761	0	43	-1.0	-63.64	347.36	5.44	-58.20
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC3=C2OCO3)C[C@H](F)C1	REAL300017475762	0	32	-1.0	-54.87	270.11	2.93	-51.94
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475763	0	35	-1.0	-53.20	309.61	5.53	-47.67
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475764	0	39	-1.0	-61.78	326.42	1.48	-60.30
CC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=C2CC1	REAL300017475765	0	46	-1.0	-43.64	365.87	5.17	-38.47
COC(=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C(F)(F)F	REAL300017475766	0	38	-1.0	-39.46	338.18	4.74	-34.72
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475767	0	38	-1.0	-41.37	329.65	5.69	-35.68
O=C([O-])[C@]1(NS(=O)(=O)C2=CSC3=CC=CC=C23)C[C@H](F)C1	REAL300017475768	0	32	-1.0	-54.17	276.75	4.68	-49.49
O=C([O-])[C@]1(NS(=O)(=O)C2=CC(Cl)=CC=C2C(F)(F)F)C[C@H](F)C1	REAL300017475769	0	32	-1.0	-52.23	294.65	5.79	-46.44
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CC(Cl)=CC=C2C(F)(F)F)C[C@H](F)C1	REAL300017475769	1	31	-2.0	-121.99	299.16	5.95	-116.04
COCCNC(=O)C1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475770	0	43	-1.0	-51.77	365.13	1.50	-50.27
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475771	0	42	-1.0	-66.72	361.11	5.19	-61.53
CCOC(=O)C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1C	REAL300017475772	0	41	-1.0	-51.61	346.69	5.87	-45.74
CCOC(=O)CC1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475773	0	41	-1.0	-44.20	352.43	5.65	-38.55
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1OC	REAL300017475774	0	40	-1.0	-54.95	351.95	3.59	-51.36
CCOC(=O)C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C(F)C=C1C	REAL300017475775	0	41	-1.0	-53.15	341.03	5.72	-47.43
O=C([O-])[C@]1(NS(=O)(=O)CCC2=CC=CC(Cl)=C2)C[C@H](F)C1	REAL300017475776	0	35	-1.0	-56.93	316.29	5.93	-51.00
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475777	0	38	-1.0	-61.99	340.99	5.56	-56.43
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC(C3=CC=CC=C3)=C2)C[C@H](F)C1	REAL300017475778	0	39	-1.0	-45.90	327.98	6.68	-39.22
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475779	0	43	-1.0	-46.47	372.89	1.07	-45.40
O=C([O-])[C@]1(NS(=O)(=O)CC2=CC=CC=C2Br)C[C@H](F)C1	REAL300017475780	0	32	-1.0	-43.24	294.18	4.63	-38.61
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CN1C	REAL300017475781	0	41	-1.0	-62.73	356.77	5.03	-57.70
O=C([O-])[C@]1(NS(=O)(=O)C2=C(F)C=CC=C2OC(F)(F)F)C[C@H](F)C1	REAL300017475782	0	33	-1.0	-58.04	303.19	4.53	-53.51
O=C([O-])[C@]1([N-]S(=O)(=O)C2=C(F)C=CC=C2OC(F)(F)F)C[C@H](F)C1	REAL300017475782	1	32	-2.0	-131.69	304.36	4.79	-126.90
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(C(F)F)C=C2)C[C@H](F)C1	REAL300017475783	0	32	-1.0	-40.15	287.91	4.21	-35.94
CC1=NC(Cl)=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475784	0	31	-1.0	-50.17	282.52	3.11	-47.06
CC1=NC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C(Br)N1C	REAL300017475785	0	32	-1.0	-47.38	294.70	2.71	-44.67
CC1=NC(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)=C(Br)N1C	REAL300017475785	1	31	-2.0	-130.67	297.17	3.35	-127.32
O=C([O-])[C@]1(NS(=O)(=O)C2=CN=CC([N+](=O)[O-])=C2)C[C@H](F)C1	REAL300017475786	0	30	-1.0	-47.24	277.44	2.49	-44.75
COC(=O)C(C)(C)CS(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475787	0	37	-1.0	-46.51	302.50	3.28	-43.23
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475788	0	42	-1.0	-51.54	347.76	4.14	-47.40
COC(=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(F)=C1	REAL300017475789	0	35	-1.0	-50.69	317.07	4.63	-46.06
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475790	0	40	-1.0	-58.07	353.96	3.25	-54.82
CC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C(=O)OC(C)C	REAL300017475791	0	44	-1.0	-41.20	366.15	6.07	-35.13
CC1=CC=C(CS(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475792	0	35	-1.0	-42.50	298.61	4.71	-37.79
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475793	0	41	-1.0	-50.11	357.24	2.51	-47.60
COC(=O)C1(CS(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)CCCC1	REAL300017475794	0	41	-1.0	-40.04	327.56	4.42	-35.62
COCC1=CC(Cl)=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475795	0	36	-1.0	-38.69	325.04	3.51	-35.18
CC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC=C1C(F)(F)F	REAL300017475796	0	35	-1.0	-38.07	307.42	4.79	-33.28
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(OC3=CC=C(Cl)C=C3)C=C2)C[C@H](F)C1	REAL300017475797	0	40	-1.0	-41.20	359.13	6.61	-34.59
COC(=O)CC1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475798	0	38	-1.0	-43.87	329.91	4.70	-39.17
O=C([O-])[C@]1(NS(=O)(=O)CC23CCC(CC2)C3)C[C@H](F)C1	REAL300017475799	0	39	-1.0	-39.59	301.84	4.71	-34.88
O=C([O-])[C@]1(NS(=O)(=O)CCC2=CC=CC=C2Br)C[C@H](F)C1	REAL300017475800	0	35	-1.0	-41.03	316.02	5.30	-35.73
COC(=O)C1(CS(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)CCC1	REAL300017475801	0	38	-1.0	-40.33	315.97	3.74	-36.59
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(C(F)(F)F)S2)C[C@H](F)C1	REAL300017475802	0	29	-1.0	-52.70	285.77	3.91	-48.79
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475803	0	42	-1.0	-54.98	364.03	4.15	-50.83
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475804	0	45	-1.0	-50.06	385.44	4.57	-45.49
COC(=O)C1(CS(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)CCCCC1	REAL300017475805	0	44	-1.0	-60.20	341.08	5.34	-54.86
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475806	0	37	-1.0	-44.55	323.98	4.21	-40.34
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)=N1	REAL300017475807	0	30	-2.0	-137.39	283.41	2.66	-134.73
CN1C=C([N+](=O)[O-])C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=N1	REAL300017475807	1	31	-1.0	-61.07	283.77	2.80	-58.27
O=C([O-])[C@]1(NS(=O)(=O)C2=CNC3=CC=CC=C23)C[C@H](F)C1	REAL300017475808	0	33	-1.0	-55.57	289.78	3.70	-51.87
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1)=C2	REAL300017475809	0	42	-1.0	-49.20	352.79	7.10	-42.10
O=C([O-])[C@]1(NS(=O)(=O)CC2=CC=CC(F)=C2Br)C[C@H](F)C1	REAL300017475810	0	32	-1.0	-43.73	299.63	4.63	-39.10
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475811	0	39	-1.0	-38.59	329.44	5.59	-33.00
CC(C)(CCS(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1)C1CC1	REAL300017475812	0	41	-1.0	-38.76	318.01	4.80	-33.96
O=C([O-])[C@]1(NS(=O)(=O)C=CC2=CC=CC=C2Cl)C[C@H](F)C1	REAL300017475813	0	33	-1.0	-54.65	300.80	5.51	-49.14
CC(F)(F)CCCS(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475814	0	34	-1.0	-38.51	292.44	3.47	-35.04
O=C([O-])[C@]1(NS(=O)(=O)CCCC2=CC=CC=C2)C[C@H](F)C1	REAL300017475815	0	38	-1.0	-40.13	320.57	5.60	-34.53
O=C([O-])C1=CC(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)=C(F)C(F)=C1F	REAL300017475816	0	30	-3.0	-183.02	300.94	4.63	-178.39
O=C([O-])C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C(F)C(F)=C1F	REAL300017475816	1	31	-2.0	-96.59	287.92	4.17	-92.42
CC1=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C(C(N)=O)O1	REAL300017475817	0	33	-1.0	-63.34	297.29	-0.61	-63.95
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1OC	REAL300017475818	0	42	-2.0	-106.66	361.67	4.51	-102.15
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475819	0	35	-2.0	-105.39	297.10	4.00	-101.39
O=C([O-])C1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1F	REAL300017475820	0	31	-2.0	-129.67	276.07	4.03	-125.64
CCCC1=CC=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475821	0	38	-1.0	-41.15	308.52	5.58	-35.57
O=C([O-])[C@]1(NS(=O)(=O)CC2=NOC3=C2CCCC3)C[C@H](F)C1	REAL300017475822	0	38	-1.0	-45.49	315.95	4.03	-41.46
O=C([O-])[C@]1(NS(=O)(=O)C2=CSC=C2C(F)F)C[C@H](F)C1	REAL300017475823	0	29	-1.0	-39.94	265.27	3.43	-36.51
O=C([O-])[C@]1(NS(=O)(=O)CCC2=CC=CC(F)=C2)C[C@H](F)C1	REAL300017475824	0	35	-1.0	-41.09	307.56	4.99	-36.10
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475825	0	45	-1.0	-43.48	362.20	5.67	-37.81
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC3=CC=NC=C32)C[C@H](F)C1	REAL300017475826	0	34	-1.0	-44.60	290.22	3.76	-40.84
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)=CC=C21	REAL300017475827	0	49	-1.0	-53.89	380.96	5.81	-48.08
COC(=O)C1=CN(C)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475828	0	36	-1.0	-50.95	310.19	4.25	-46.70
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=C21	REAL300017475829	0	43	-1.0	-40.45	349.88	3.36	-37.09
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C3CCN(C(=O)C4CC4)C3=C2)C[C@H](F)C1	REAL300017475830	0	44	-1.0	-53.74	364.26	5.95	-47.79
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=C21	REAL300017475831	0	43	-1.0	-59.06	354.40	5.22	-53.84
O=C([O-])[C@]1(NS(=O)(=O)C2=CN(C3CCC3)N=C2)C[C@H](F)C1	REAL300017475832	0	36	-1.0	-52.57	302.07	3.22	-49.35
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=NN2C2CCC2)C[C@H](F)C1	REAL300017475833	0	36	-1.0	-51.15	302.70	3.57	-47.58
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=NN2CC2CCC2)C[C@H](F)C1	REAL300017475834	0	39	-1.0	-55.23	321.05	3.93	-51.30
O=C([O-])C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC(C(=O)[O-])=C1	REAL300017475835	0	33	-3.0	-199.36	310.61	4.38	-194.98
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475836	0	35	-2.0	-110.67	313.84	3.02	-107.65
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475837	0	31	-3.0	-193.49	277.51	3.82	-189.67
O=C([O-])C1=CC=C(O)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475837	1	32	-2.0	-125.32	294.69	2.06	-123.26
O=C([O-])C1=CC=NC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475838	0	30	-2.0	-114.98	279.11	1.89	-113.09
CC1=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(C(=O)[O-])=NN1	REAL300017475839	0	31	-2.0	-146.88	272.32	2.03	-144.85
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475840	0	34	-2.0	-117.26	305.73	4.77	-112.49
O=C([O-])C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C(Cl)O1	REAL300017475841	0	28	-2.0	-96.31	268.85	2.96	-93.35
O=C([O-])C1=CC(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)=C(Cl)O1	REAL300017475841	1	27	-3.0	-179.45	285.22	3.47	-175.98
O=C([O-])[C@]1(NS(=O)(=O)C2=CN=C(C3=CC=CC=C3)S2)C[C@H](F)C1	REAL300017475842	0	35	-1.0	-44.19	319.77	4.22	-39.97
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C3NC(=O)COC3=C2)C[C@H](F)C1	REAL300017475843	0	35	-1.0	-41.96	304.48	0.50	-41.46
O=C([O-])[C@]1([N-]S(=O)(=O)C2=C(Br)C=CO2)C[C@H](F)C1	REAL300017475844	0	25	-2.0	-122.63	260.54	2.55	-120.08
O=C([O-])[C@]1(NS(=O)(=O)C2=C(Br)C=CO2)C[C@H](F)C1	REAL300017475844	1	26	-1.0	-40.48	254.79	2.52	-37.96
O=C([O-])[C@]1(NS(=O)(=O)C2=CN=C3CCCCN23)C[C@H](F)C1	REAL300017475845	0	36	-1.0	-43.92	290.24	3.35	-40.57
COC1=C(F)C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1F	REAL300017475846	0	33	-1.0	-40.39	299.49	2.85	-37.54
COC1=CC(F)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1F	REAL300017475847	0	33	-1.0	-54.63	300.05	3.37	-51.26
COC1=CC(F)=C(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1F	REAL300017475847	1	32	-2.0	-122.92	297.52	3.37	-119.55
COC1=CC(C(C)C)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1C	REAL300017475848	0	45	-1.0	-57.73	354.29	5.75	-51.98
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475849	0	39	-1.0	-58.61	331.04	5.16	-53.45
CC1=CSC(C)=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475850	0	32	-1.0	-50.53	277.96	4.39	-46.14
CC1CC2=CC=CC(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)=C2O1	REAL300017475851	0	37	-1.0	-58.69	313.35	4.37	-54.32
CC(C)(C)C1=NC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)S1	REAL300017475852	0	37	-1.0	-41.82	322.58	2.98	-38.84
N#CC1(C2=CC=C(S(=O)(=O)N[C@@]3(C(=O)[O-])C[C@H](F)C3)C=C2)CC1	REAL300017475853	0	37	-1.0	-55.48	322.28	5.94	-49.54
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-][C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475854	0	32	-2.0	-127.06	297.11	4.47	-122.59
COC1=C(F)C=CC(F)=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475854	1	33	-1.0	-58.34	293.83	4.31	-54.03
CC1=C(Br)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C(C)S1	REAL300017475855	0	32	-1.0	-39.41	293.11	4.43	-34.98
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=C21	REAL300017475856	0	46	-1.0	-53.72	361.02	5.23	-48.49
O=C([O-])[C@]1(NS(=O)(=O)C2=C(Cl)C=CC3=C2OCCO3)C[C@H](F)C1	REAL300017475857	0	35	-1.0	-43.20	303.73	3.83	-39.37
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=C21	REAL300017475858	0	43	-1.0	-54.83	351.88	5.26	-49.57
O=C([O-])[C@]1(NS(=O)(=O)C2=CSC=C2Cl)C[C@H](F)C1	REAL300017475859	0	26	-1.0	-36.85	259.29	2.61	-34.24
CN1N=C(Br)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475860	0	29	-1.0	-49.89	273.75	1.67	-48.22
O=C([O-])[C@]1(NS(=O)(=O)C2=CN=CC(C(F)(F)F)=C2)C[C@H](F)C1	REAL300017475861	0	31	-1.0	-38.58	288.47	2.44	-36.14
CC1=NN2C=CC=NC2=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475862	0	34	-1.0	-53.70	289.54	2.48	-51.22
O=C([O-])[C@]1(NS(=O)(=O)N2C[C@@H]3CCC[C@@H]3C2)C[C@H](F)C1	REAL300017475863	0	38	-1.0	-39.81	296.61	3.90	-35.91
O=C([O-])[C@]1(NS(=O)(=O)C2=CNC3=CC(Br)=CC=C32)C[C@H](F)C1	REAL300017475864	0	33	-1.0	-57.51	297.38	3.98	-53.53
O=C([O-])[C@]1(NS(=O)(=O)C2=CC3=NON=C3C=C2)C[C@H](F)C1	REAL300017475865	0	30	-1.0	-47.08	268.35	2.55	-44.53
O=C([O-])[C@]1(NS(=O)(=O)C2=CC3=CC=CC=C3S2)C[C@H](F)C1	REAL300017475866	0	32	-1.0	-57.64	293.03	5.26	-52.38
O=C([O-])[C@]1(NS(=O)(=O)C2=CNC3=C(Br)C=CC=C23)C[C@H](F)C1	REAL300017475867	0	33	-1.0	-54.71	297.39	3.97	-50.74
O=C([O-])[C@]1(NS(=O)(=O)C2=CN=C3NC=C(Cl)C=C23)C[C@H](F)C1	REAL300017475868	0	32	-1.0	-66.74	300.55	3.44	-63.30
CN1N=C(C2CC2)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475869	0	36	-1.0	-52.81	305.24	2.97	-49.84
CC1=CC(C)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(C)=C1F	REAL300017475870	0	38	-1.0	-40.61	305.68	5.57	-35.04
COC1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1OC	REAL300017475871	0	37	-1.0	-53.14	289.97	3.65	-49.49
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C3OCCNC(=O)C3=C2)C[C@H](F)C1	REAL300017475872	0	38	-1.0	-42.77	321.88	0.49	-42.28
N#CC1=CC(S(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)=CC=C1Br	REAL300017475873	0	30	-1.0	-55.23	294.57	4.62	-50.61
O=C([O-])[C@]1(NS(=O)(=O)C2=COC3=CC=CC=C23)C[C@H](F)C1	REAL300017475874	0	32	-1.0	-54.90	269.39	3.60	-51.30
COC1=CC=C(F)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1OC	REAL300017475875	0	37	-1.0	-58.95	315.34	4.01	-54.94
COC1=CC=C(F)C(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)=C1OC	REAL300017475875	1	36	-2.0	-132.99	319.30	4.02	-128.97
CN1C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(C2CCCC2)=N1	REAL300017475876	0	42	-1.0	-45.00	342.68	4.08	-40.92
N#CC1=C(S(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)C2=CC=CC=C2S1	REAL300017475877	0	33	-1.0	-39.70	300.48	5.02	-34.68
CN1C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(C2CC2)=N1	REAL300017475878	0	36	-1.0	-44.94	310.34	3.04	-41.90
O=C([O-])[C@]1(NC(=O)CC2=C(Cl)C=CC=C2Cl)C[C@H](F)C1	REAL300017475879	0	31	-1.0	-56.57	296.62	7.92	-48.65
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(OC(F)F)C=C2)C[C@H](F)C1	REAL300017475880	0	33	-1.0	-44.99	292.99	2.86	-42.13
O=C([O-])[C@]1(NS(=O)(=O)C2=CNC3=CC=C(Br)C=C32)C[C@H](F)C1	REAL300017475881	0	33	-1.0	-53.48	314.72	4.56	-48.92
O=C([O-])[C@]1(NS(=O)(=O)C2=C(F)C=CC3=C2OCO3)C[C@H](F)C1	REAL300017475882	0	32	-1.0	-42.10	283.01	2.47	-39.63
O=C([O-])[C@]1([N-]S(=O)(=O)C2=C(F)C=CC3=C2OCO3)C[C@H](F)C1	REAL300017475882	1	31	-2.0	-131.87	286.51	3.03	-128.84
CN1N=NC2=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=CC=C21	REAL300017475883	0	34	-1.0	-70.49	289.86	2.62	-67.87
O=C([O-])[C@]1(NS(=O)(=O)C2=CC(Cl)=CC(Cl)=C2[O-])C[C@H](F)C1	REAL300017475884	0	29	-2.0	-96.63	295.25	3.35	-93.28
CC1=CC(C)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1Br	REAL300017475885	0	35	-1.0	-58.72	311.55	5.64	-53.08
CC1(C)CCCN(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C1	REAL300017475886	0	40	-1.0	-39.69	305.45	4.26	-35.43
O=C([O-])[C@]1(NS(=O)(=O)C2=CC3=CC(F)=CC(Cl)=C3OC2)C[C@H](F)C1	REAL300017475887	0	35	-1.0	-51.17	324.46	4.88	-46.29
O=C([O-])[C@]1(NS(=O)(=O)C2=C3C=COC3=C(F)C=C2)C[C@H](F)C1	REAL300017475888	0	32	-1.0	-43.86	289.19	3.56	-40.30
CN1C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(C2CCC2)=N1	REAL300017475889	0	39	-1.0	-53.74	327.24	4.21	-49.53
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475890	0	47	-1.0	-44.19	367.91	7.25	-36.94
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC(C(F)(F)C(F)(F)F)=C2)C[C@H](F)C1	REAL300017475891	0	35	-1.0	-57.30	325.58	5.67	-51.63
O=C([O-])[C@]1(NS(=O)(=O)C2=C(Cl)SC=C2)C[C@H](F)C1	REAL300017475892	0	26	-1.0	-51.94	262.02	3.30	-48.64
O=C([O-])[C@]1(NS(=O)(=O)C2=CN(CC3CCC3)N=C2)C[C@H](F)C1	REAL300017475893	0	39	-1.0	-58.13	328.80	4.35	-53.78
O=C([O-])[C@]1(NS(=O)(=O)C2=C(C3CC3)C=CS2)C[C@H](F)C1	REAL300017475894	0	33	-1.0	-43.31	287.13	4.36	-38.95
O=C([O-])[C@]1(NS(=O)(=O)C2=CC(Cl)=CC=C2OCC2CC2)C[C@H](F)C1	REAL300017475895	0	40	-1.0	-42.56	352.42	6.03	-36.53
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475896	0	42	-1.0	-60.98	343.84	2.13	-58.85
COC1=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C2=NC=CC=C2C=C1	REAL300017475897	0	38	-1.0	-52.87	319.63	4.39	-48.48
CCCC1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475898	0	38	-1.0	-40.84	318.01	5.51	-35.33
COC(=O)C1=NN(C)C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475899	0	35	-1.0	-55.72	311.55	2.03	-53.69
N#CC1=CC=C(F)C=C1S(=O)(=O)N[C@@]1(C(=O)[O-])C[C@H](F)C1	REAL300017475900	0	30	-1.0	-54.64	280.52	4.12	-50.52
CN1N=C2CCCC2=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475901	0	36	-1.0	-51.93	297.28	3.09	-48.84
O=C([O-])[C@]1(NS(=O)(=O)C2=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C2)C[C@H](F)C1	REAL300017475902	0	33	-1.0	-49.46	310.23	5.10	-44.36
COC(=O)C1=CC2=CC=C(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)C=C2C=C1	REAL300017475903	0	41	-1.0	-54.44	354.49	6.66	-47.78
CC1=CC=CC(C)=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475904	0	35	-1.0	-41.18	284.31	4.98	-36.20
CC(C)(C)N1N=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475905	0	38	-1.0	-55.06	301.96	3.47	-51.59
CC(C)(C)N1C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=N1	REAL300017475906	0	38	-1.0	-42.95	318.26	2.89	-40.06
O=C([O-])[C@]1(NS(=O)(=O)C2=CNN=C2C2CCC2)C[C@H](F)C1	REAL300017475907	0	36	-1.0	-52.51	307.24	2.92	-49.59
CC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CN=C1C(F)(F)F	REAL300017475908	0	34	-1.0	-52.56	305.31	3.50	-49.06
O=C([O-])[C@]1(NS(=O)(=O)C2=CC(F)=CC(C(F)(F)F)=C2)C[C@H](F)C1	REAL300017475909	0	32	-1.0	-36.85	298.75	4.36	-32.49
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(CF)C=C2)C[C@H](F)C1	REAL300017475910	0	32	-1.0	-55.83	282.40	4.61	-51.22
O=C([O-])[C@]1(NS(=O)(=O)C2=C(C(F)(F)F)SC=C2)C[C@H](F)C1	REAL300017475911	0	29	-1.0	-37.77	277.96	3.61	-34.16
O=C([O-])[C@]1(NS(=O)(=O)C2=CSC(C(F)(F)F)=C2)C[C@H](F)C1	REAL300017475912	0	29	-1.0	-53.97	285.48	3.87	-50.10
O=C([O-])[C@]1(NS(=O)(=O)N2CCC(F)(F)CC2)C[C@H](F)C1	REAL300017475913	0	34	-1.0	-54.80	282.96	3.01	-51.79
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(C(F)(F)F)C(Cl)=C2)C[C@H](F)C1	REAL300017475914	0	32	-1.0	-35.95	305.51	4.71	-31.24
CC1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1C	REAL300017475915	0	35	-1.0	-57.28	288.61	5.29	-51.99
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC=C2C(F)F)C[C@H](F)C1	REAL300017475916	0	32	-1.0	-42.78	272.16	4.60	-38.18
CCCC(=O)C1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475917	0	40	-1.0	-50.27	338.89	5.33	-44.94
O=C([O-])[C@]1(NS(=O)(=O)C2=CC3=CC=CC=C3CCC2)C[C@H](F)C1	REAL300017475918	0	40	-1.0	-44.51	321.72	6.22	-38.29
CC1(C)OC(=O)C2=CC(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)=CC=C21	REAL300017475919	0	39	-1.0	-53.56	333.84	5.44	-48.12
O=C([O-])[C@]1(NS(=O)(=O)C2=CC3=CC(Cl)=CC=C3OC2)C[C@H](F)C1	REAL300017475920	0	35	-1.0	-40.43	314.97	4.30	-36.13
O=C([O-])[C@]1(NS(=O)(=O)N2CC3=CC=CC=C3C2)C[C@H](F)C1	REAL300017475921	0	35	-1.0	-42.01	293.34	4.35	-37.66
N#CC1=CC=C(OC(F)F)C(S(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)=C1	REAL300017475922	0	34	-1.0	-57.74	315.20	4.26	-53.48
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(N3C(=O)CCC3=O)N=C2)C[C@H](F)C1	REAL300017475923	0	38	-1.0	-54.24	327.67	3.23	-51.01
O=C([O-])[C@]1(NS(=O)(=O)C2=CSC=C2C(F)(F)F)C[C@H](F)C1	REAL300017475924	0	29	-1.0	-51.57	271.56	4.07	-47.50
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC(C3CC3)=C2)C[C@H](F)C1	REAL300017475925	0	36	-1.0	-54.41	303.01	5.87	-48.54
COC1=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=CS1	REAL300017475926	0	30	-1.0	-57.13	278.53	2.27	-54.86
O=C([O-])[C@]1(NS(=O)(=O)C2=CC(F)=CC=C2C(F)(F)F)C[C@H](F)C1	REAL300017475927	0	32	-1.0	-53.79	285.43	5.19	-48.60
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CC(F)=CC=C2C(F)(F)F)C[C@H](F)C1	REAL300017475927	1	31	-2.0	-122.58	287.33	5.51	-117.07
COC(=O)C1=C(C)SC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475928	0	35	-1.0	-51.43	318.15	4.04	-47.39
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(C3CC3)C=C2F)C[C@H](F)C1	REAL300017475929	0	36	-1.0	-53.55	313.57	6.10	-47.45
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=NN2C2CCCC2)C[C@H](F)C1	REAL300017475930	0	39	-1.0	-46.99	321.63	3.60	-43.39
CCC(C)N1N=CC=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475931	0	38	-1.0	-46.28	316.75	2.91	-43.37
CNC(=O)NC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475932	0	38	-1.0	-49.03	324.53	0.76	-48.27
CS(=O)(=O)C1=CSC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475933	0	32	-1.0	-49.59	307.18	-0.18	-49.77
CN(C1CCCCCC1)S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475934	0	43	-1.0	-52.11	319.11	4.85	-47.26
COC1=CC(F)=C(F)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475935	0	33	-1.0	-54.65	296.68	3.78	-50.87
CN1C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(C2CCOCC2)=N1	REAL300017475936	0	43	-1.0	-44.41	349.76	2.16	-42.25
CC(F)(F)C1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475937	0	35	-1.0	-44.64	306.78	4.82	-39.82
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC(OC(F)F)=C2)C[C@H](F)C1	REAL300017475938	0	33	-1.0	-44.85	292.98	2.86	-41.99
O=C([O-])[C@]1(NS(=O)(=O)N2CCC(C3=CC=CC=C3)CC2)C[C@H](F)C1	REAL300017475939	0	44	-1.0	-56.01	347.94	6.13	-49.88
COC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)S1	REAL300017475940	0	30	-1.0	-40.50	276.98	1.77	-38.73
CC1=CC(C)=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C2=NC=CC=C12	REAL300017475941	0	40	-1.0	-48.66	318.20	5.14	-43.52
O=C([O-])[C@]1(NS(=O)(=O)N2CCC(C(F)(F)F)CC2)C[C@H](F)C1	REAL300017475942	0	37	-1.0	-55.84	310.67	3.71	-52.13
O=C([O-])[C@]1(NS(=O)(=O)C2=CN(CCF)N=C2)C[C@H](F)C1	REAL300017475943	0	32	-1.0	-50.90	286.80	2.38	-48.52
CCOCC1=CC=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475944	0	39	-1.0	-55.85	330.67	4.44	-51.41
O=C([O-])C1=C(F)C=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1F	REAL300017475945	0	31	-2.0	-129.56	279.91	4.09	-125.47
O=C([O-])C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC(F)=C1F	REAL300017475946	0	31	-2.0	-102.31	292.50	3.93	-98.38
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475947	0	39	-1.0	-53.59	334.73	5.02	-48.57
O=C([O-])[C@]1(NS(=O)(=O)C2=CN(C3CCCCC3)N=C2)C[C@H](F)C1	REAL300017475948	0	42	-1.0	-55.77	340.67	4.58	-51.19
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(OC3=CC=CC=C3)C=C2)C[C@H](F)C1	REAL300017475949	0	40	-1.0	-44.52	346.16	6.03	-38.49
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC=C2CF)C[C@H](F)C1	REAL300017475950	0	32	-1.0	-58.61	276.07	4.85	-53.76
CC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC(C)=C1Br	REAL300017475951	0	35	-1.0	-39.38	310.63	5.01	-34.37
CCN1N=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1Cl	REAL300017475952	0	32	-1.0	-41.23	295.51	1.98	-39.25
CCN1N=CC(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)=C1Cl	REAL300017475952	1	31	-2.0	-120.33	298.23	2.87	-117.46
O=C([O-])[C@]1(NS(=O)(=O)C=CC2=CC=CC=C2Br)C[C@H](F)C1	REAL300017475953	0	33	-1.0	-54.69	305.40	5.59	-49.10
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1)=C2	REAL300017475954	0	35	-1.0	-53.01	339.23	5.05	-47.96
O=C([O-])[C@]1([N-]S(=O)(=O)C2=C(F)C=C(Br)C=C2F)C[C@H](F)C1	REAL300017475955	0	28	-2.0	-122.58	286.50	4.76	-117.82
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(C(F)(F)F)N=C2F)C[C@H](F)C1	REAL300017475956	0	31	-1.0	-46.63	297.52	3.08	-43.55
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CC=C(C(F)(F)F)N=C2F)C[C@H](F)C1	REAL300017475956	1	30	-2.0	-118.27	296.67	3.13	-115.14
O=C([O-])[C@]1(NS(=O)(=O)C2=C(F)C=CC3=CN=C(Cl)C=C32)C[C@H](F)C1	REAL300017475957	0	34	-1.0	-61.34	311.61	4.93	-56.41
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC3=CN=C(Cl)C=C32)C[C@H](F)C1	REAL300017475958	0	34	-1.0	-43.57	307.21	4.22	-39.35
CC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C2=CC=CC=C12	REAL300017475959	0	38	-1.0	-47.07	315.30	6.03	-41.04
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(OCCF)C=C2)C[C@H](F)C1	REAL300017475960	0	36	-1.0	-55.53	311.97	4.10	-51.43
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)=CC=C21	REAL300017475961	0	43	-1.0	-55.70	358.64	5.25	-50.45
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(F)C(Cl)=C2F)C[C@H](F)C1	REAL300017475962	0	29	-1.0	-47.54	284.06	4.42	-43.12
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CC=C(F)C(Cl)=C2F)C[C@H](F)C1	REAL300017475962	1	28	-2.0	-116.35	283.87	4.54	-111.81
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)O1	REAL300017475963	0	35	-1.0	-62.32	318.50	0.27	-62.05
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)O1	REAL300017475963	1	34	-2.0	-133.90	319.92	0.05	-133.85
CN1C=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C(C2=CC=CC=C2)=N1	REAL300017475964	0	39	-1.0	-53.34	335.55	4.34	-49.00
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(NC(=O)C(F)(F)F)C=N2)C[C@H](F)C1	REAL300017475965	0	35	-1.0	-58.43	326.20	1.54	-56.89
O=C([O-])[C@]1(NS(=O)(=O)C=CC2=CC=C(F)C=C2)C[C@H](F)C1	REAL300017475966	0	33	-1.0	-54.80	293.59	5.12	-49.68
O=C([O-])[C@]1(NS(=O)(=O)C=CC2=CC=CC(Br)=C2)C[C@H](F)C1	REAL300017475967	0	33	-1.0	-53.38	307.84	5.70	-47.68
O=C([O-])[C@]1(NS(=O)(=O)C=CC2=CC=C(Br)C=C2)C[C@H](F)C1	REAL300017475968	0	33	-1.0	-42.37	308.80	5.25	-37.12
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(C3CC3)S2)C[C@H](F)C1	REAL300017475969	0	33	-1.0	-56.23	297.35	5.03	-51.20
COC(=O)C1CCCCN1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475970	0	40	-1.0	-56.96	318.57	5.16	-51.80
CC1(C)CCC(C)(C)C2=CC(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)=CC=C21	REAL300017475971	0	51	-1.0	-54.85	383.86	7.92	-46.93
N#CC1=CC=C(S(=O)(=O)N[C@@]2(C(=O)[O-])C[C@H](F)C2)C=C1[N+](=O)[O-]	REAL300017475972	0	32	-1.0	-43.15	299.17	4.08	-39.07
COC1=CC=C(C=C(C)S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475973	0	40	-1.0	-42.66	324.77	4.18	-38.48
COC(=O)C=CC1=CC=C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)C=C1	REAL300017475974	0	39	-1.0	-42.02	340.41	5.18	-36.84
CCOC(=O)C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=NN1	REAL300017475975	0	35	-1.0	-43.25	312.26	1.82	-41.43
CCOC(=O)C1=N[N-]C(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1	REAL300017475975	1	34	-2.0	-104.08	311.94	1.58	-102.50
CCOC(=O)C1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=N[N-]1	REAL300017475975	1	34	-2.0	-104.36	312.26	1.58	-102.78
COC1=CSC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1OC	REAL300017475976	0	34	-1.0	-40.94	305.00	1.40	-39.54
CC1(C)[C@@H]2CC[C@@]1(C)CN(C(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1)C2	REAL300017475977	0	46	-1.0	-59.51	331.47	8.64	-50.87
O=C([O-])[C@]1(NS(=O)(=O)N2C[C@@H]3CCCC[C@@H]3C2)C[C@H](F)C1	REAL300017475978	0	41	-1.0	-41.66	314.22	3.77	-37.89
CN(CCC1=CC=CC=C1)S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475979	0	40	-1.0	-54.47	335.17	6.31	-48.16
O=C([O-])[C@]1(NC(=O)N(C2=CC=CC=C2)C2=CC=CC=C2)C[C@H](F)C1	REAL300017475980	0	40	-1.0	-63.04	339.39	10.94	-52.10
O=C([O-])[C@]1(NC(=O)N2CCC(CC3=CC=CC=C3)CC2)C[C@H](F)C1	REAL300017475981	0	46	-1.0	-59.55	359.78	10.20	-49.35
CC(C)(C)OC(=O)N1CCN(C(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)CC1	REAL300017475982	0	47	-1.0	-59.40	364.71	6.72	-52.68
COC(=O)C1CCN(C(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)CC1	REAL300017475983	0	39	-1.0	-64.07	315.79	6.73	-57.34
CN(C(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1)C1CCS(=O)(=O)C1	REAL300017475984	0	36	-1.0	-66.05	301.01	2.73	-63.32
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475985	0	48	-1.0	-61.89	378.53	7.32	-54.57
COC(=O)C1CN(C(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)CCO1	REAL300017475986	0	37	-1.0	-58.18	308.62	5.03	-53.15
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CN1N=C2C=CC=CC2=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475989	0	35	-1.0	-54.22	299.40	3.53	-50.69
CC(=O)OC1CCN(C(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)CC1	REAL300017475990	0	39	-1.0	-62.53	316.81	6.99	-55.54
CN1C=CC2=CC(S(=O)(=O)N[C@]3(C(=O)[O-])C[C@@H](F)C3)=CC=C21	REAL300017475991	0	36	-1.0	-48.88	307.46	5.04	-43.84
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=CC(F)=C2C(F)(F)F)C[C@H](F)C1	REAL300017475992	0	32	-1.0	-51.54	284.04	5.27	-46.27
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CC=CC(F)=C2C(F)(F)F)C[C@H](F)C1	REAL300017475992	1	31	-2.0	-118.34	288.88	4.83	-113.51
O=C([O-])[C@]1(NS(=O)(=O)C2=CC(Cl)=C3OCCCOC3=C2)C[C@H](F)C1	REAL300017475993	0	38	-1.0	-44.70	332.64	3.77	-40.93
O=C([O-])[C@]1([N-]S(=O)(=O)C2=CC(Cl)=C(Cl)S2)C[C@H](F)C1	REAL300017475994	0	25	-2.0	-112.58	281.69	4.04	-108.54
O=C([O-])[C@]1(NS(=O)(=O)C2=CC(Cl)=C(Cl)S2)C[C@H](F)C1	REAL300017475994	1	26	-1.0	-35.64	278.28	3.42	-32.22
CN1N=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=C1Cl	REAL300017475995	0	29	-1.0	-49.03	259.76	1.39	-47.64
CN1N=CC(S(=O)(=O)[N-][C@]2(C(=O)[O-])C[C@@H](F)C2)=C1Cl	REAL300017475995	1	28	-2.0	-118.05	276.40	1.99	-116.06
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017475996	0	42	-1.0	-55.21	344.71	5.92	-49.29
CC1=CC(S(=O)(=O)N[C@]2(C(=O)[O-])C[C@@H](F)C2)=CC2=C1N(C)C(=O)C2(C)C	REAL300017475997	0	46	-1.0	-41.72	371.98	5.18	-36.54
O=C([O-])[C@]1(NS(=O)(=O)C2=C(Cl)N=C3C=C(Cl)C=CN32)C[C@H](F)C1	REAL300017475998	0	32	-1.0	-46.06	311.80	4.74	-41.32
O=C([O-])[C@]1(NS(=O)(=O)C2=CC=C(C(=O)C(F)F)C=C2)C[C@H](F)C1	REAL300017475999	0	34	-1.0	-41.57	304.42	3.89	-37.68
COC(=O)[C@@H]1CCCN1S(=O)(=O)N[C@]1(C(=O)[O-])C[C@@H](F)C1	REAL300017476000	0	37	-1.0	-40.44	302.10	3.51	-36.93
N#CCCN(CC(=O)[O-])S(=O)(=O)CCC1CCOCC1	REAL300017485208	0	39	-1.0	-42.04	330.43	4.20	-37.84
N#CCCN(CC(=O)[O-])S(=O)(=O)CCCCN1C(=O)C2=CC=CC=C2C1=O	REAL300017485209	0	45	-1.0	-51.08	406.34	6.78	-44.30
CC1=CC(C)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])S1	REAL300017485210	0	32	-1.0	-54.26	301.34	5.47	-48.79
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2C(=O)CCCC2=C1	REAL300017485211	0	38	-1.0	-56.34	339.11	6.49	-49.85
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C2=NON=C21	REAL300017485212	0	30	-1.0	-49.38	299.94	4.21	-45.17
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=C(C(F)F)C=C1	REAL300017485213	0	35	-1.0	-43.31	329.17	6.50	-36.81
CN1C=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(C(F)(F)F)=N1	REAL300017485214	0	32	-1.0	-41.81	310.67	3.39	-38.42
CC1=CC=CC(C)=C1CS(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485215	0	38	-1.0	-43.74	326.96	6.87	-36.87
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(F)C=C1[N+](=O)[O-]	REAL300017485216	0	31	-1.0	-59.20	317.59	7.12	-52.08
COC(=O)C1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C(F)C=C1C	REAL300017485217	0	38	-1.0	-54.61	347.62	6.06	-48.55
CC1=CC2=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C2N=C1Cl	REAL300017485218	0	37	-1.0	-47.66	351.73	6.32	-41.34
COC(CS(=O)(=O)N(CCC#N)CC(=O)[O-])C1=CC=CC=C1	REAL300017485219	0	39	-1.0	-59.17	346.06	5.42	-53.75
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1CCCCC1(F)F	REAL300017485220	0	38	-1.0	-45.63	326.93	6.09	-39.54
N#CCCN(CC(=O)[O-])S(=O)(=O)CCOCC1=CC=CC=C1	REAL300017485221	0	39	-1.0	-45.28	352.53	5.69	-39.59
CC(C)C1=CC(C(C)C)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(C(C)C)=C1	REAL300017485222	0	56	-1.0	-42.87	424.35	10.41	-32.46
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC2=C(Cl)C=CN=C12	REAL300017485223	0	34	-1.0	-47.18	324.64	6.44	-40.74
CCOC(=O)C1=CC=C(CS(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485224	0	41	-1.0	-43.81	373.67	7.22	-36.59
COC1=CC(C(F)(F)F)=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485225	0	36	-1.0	-52.36	342.56	5.17	-47.19
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(C2CC2)C=C1	REAL300017485226	0	36	-1.0	-54.10	323.55	6.99	-47.11
COC1=CC=C2C=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])CCC2=C1	REAL300017485227	0	41	-1.0	-55.37	354.19	6.46	-48.91
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL300017485228	0	37	-1.0	-54.35	334.85	5.85	-48.50
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(Cl)=C1	REAL300017485229	0	29	-1.0	-42.72	297.84	5.49	-37.23
CC(=O)C1=CC=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485230	0	34	-1.0	-54.98	315.75	5.31	-49.67
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1Cl	REAL300017485231	0	29	-1.0	-59.11	302.76	6.04	-53.07
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017485232	0	35	-1.0	-43.40	330.77	5.67	-37.73
CC(C)(C)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485233	0	41	-1.0	-44.67	351.47	7.26	-37.41
CC(C)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485234	0	38	-1.0	-44.54	335.49	6.86	-37.68
CCC(C)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485235	0	41	-1.0	-44.62	353.93	7.53	-37.09
CN(C)S(=O)(=O)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485236	0	40	-1.0	-56.47	370.00	2.89	-53.58
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC=C1Cl	REAL300017485237	0	29	-1.0	-55.66	291.94	6.00	-49.66
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)S1	REAL300017485238	0	26	-1.0	-39.88	284.38	4.56	-35.32
CCCC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485239	0	38	-1.0	-54.21	338.82	7.11	-47.10
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C=C1Cl	REAL300017485240	0	29	-1.0	-40.20	301.36	5.79	-34.41
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1Br	REAL300017485241	0	33	-1.0	-46.28	325.17	4.90	-41.38
COC1=CC=C(NC(C)=O)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485242	0	40	-1.0	-70.13	355.12	3.74	-66.39
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(F)=C1F	REAL300017485243	0	29	-1.0	-54.63	289.43	4.98	-49.65
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(Cl)=C1	REAL300017485244	0	29	-1.0	-40.56	308.77	5.96	-34.60
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC=C1Cl	REAL300017485245	0	29	-1.0	-45.68	275.98	4.95	-40.73
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC(Br)=C1	REAL300017485246	0	29	-1.0	-44.21	296.56	5.55	-38.66
COC(=O)C1=CC=C(C(=O)OC)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485247	0	41	-1.0	-66.64	376.34	7.22	-59.42
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1F	REAL300017485248	0	29	-1.0	-59.42	281.56	5.13	-54.29
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)N=C1	REAL300017485249	0	28	-1.0	-52.07	286.23	3.52	-48.55
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL300017485250	0	29	-1.0	-41.45	292.88	5.36	-36.09
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1C(F)(F)F	REAL300017485251	0	32	-1.0	-57.76	319.16	6.77	-50.99
CC1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1Br	REAL300017485252	0	32	-1.0	-42.20	314.76	6.12	-36.08
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC=C1Br	REAL300017485253	0	29	-1.0	-45.04	278.76	5.05	-39.99
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1	REAL300017485254	0	33	-1.0	-51.50	320.40	4.68	-46.82
CC1=C(C)C(C)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(C)=C1C	REAL300017485255	0	44	-1.0	-52.68	338.92	7.50	-45.18
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2OCCCOC2=C1	REAL300017485256	0	38	-1.0	-46.49	338.05	4.87	-41.62
CC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017485257	0	34	-1.0	-50.84	319.47	6.12	-44.72
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Br)S1	REAL300017485258	0	26	-1.0	-39.98	289.02	4.66	-35.32
COC1=CC=C(Br)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485259	0	33	-1.0	-56.52	320.35	5.47	-51.05
CC1=CC(C(C)(C)C)=CC(C)=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485260	0	47	-1.0	-44.32	373.12	8.62	-35.70
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(C2CCCCC2)C=C1	REAL300017485261	0	45	-1.0	-44.23	377.11	8.74	-35.49
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	REAL300017485262	0	32	-1.0	-41.39	314.00	5.94	-35.45
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL300017485263	0	39	-1.0	-54.25	337.05	7.38	-46.87
COC1=CC=C(OC)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485264	0	37	-1.0	-59.33	328.52	4.14	-55.19
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1OC	REAL300017485265	0	37	-1.0	-47.68	333.97	4.13	-43.55
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)NCC(F)(F)F)C=C1	REAL300017485266	0	39	-1.0	-56.70	371.65	4.48	-52.22
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2CCCC2=C1	REAL300017485267	0	36	-1.0	-54.85	319.88	6.79	-48.06
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(OC)=C1	REAL300017485268	0	37	-1.0	-45.16	322.05	4.48	-40.68
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL300017485269	0	37	-1.0	-55.00	324.74	7.16	-47.84
CC1=CC(Cl)=C(C)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1Cl	REAL300017485270	0	35	-1.0	-50.67	326.96	7.11	-43.56
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1F	REAL300017485271	0	29	-1.0	-55.19	283.26	4.95	-50.24
COC1=CC=C(C)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485272	0	36	-1.0	-58.53	320.48	5.51	-53.02
CC1=CC=C(Br)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485273	0	32	-1.0	-53.26	304.02	5.95	-47.31
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1NC(C)=O	REAL300017485274	0	40	-1.0	-55.44	359.05	3.26	-52.18
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL300017485275	0	37	-1.0	-56.70	334.15	4.07	-52.63
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL300017485276	0	33	-1.0	-43.87	311.00	1.76	-42.11
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)CC2=C1	REAL300017485277	0	34	-1.0	-56.15	316.44	3.34	-52.81
CCOC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1OCC	REAL300017485278	0	43	-1.0	-45.58	377.68	5.98	-39.60
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1	REAL300017485279	0	29	-1.0	-52.12	291.15	5.41	-46.71
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C=C1	REAL300017485280	0	29	-1.0	-51.91	295.71	5.51	-46.40
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL300017485281	0	31	-1.0	-41.69	303.47	5.61	-36.08
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL300017485282	0	35	-1.0	-54.99	320.24	7.16	-47.83
CC(=O)NC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485283	0	36	-1.0	-61.87	330.79	3.78	-58.09
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL300017485284	0	31	-1.0	-49.68	303.47	5.60	-44.08
CC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485285	0	34	-1.0	-56.28	311.00	6.00	-50.28
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=CC(F)=CC=C2O1	REAL300017485286	0	32	-1.0	-52.96	310.94	5.37	-47.59
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(Cl)C2=CC=CC=C2S1	REAL300017485287	0	32	-1.0	-46.19	326.62	7.00	-39.19
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=C(Br)C(F)=C1	REAL300017485288	0	32	-1.0	-39.68	324.02	6.30	-33.38
CS(=O)(=O)C1=CC=CC(CS(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485289	0	38	-1.0	-50.62	357.69	3.15	-47.47
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C(Br)=C1	REAL300017485290	0	28	-1.0	-41.33	306.59	4.11	-37.22
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C2OC=CC2=CC=C1	REAL300017485291	0	32	-1.0	-47.76	294.91	5.57	-42.19
N#CCCN(CC(=O)[O-])S(=O)(=O)CCC1CCCCC1	REAL300017485292	0	41	-1.0	-59.71	340.21	6.58	-53.13
CC1=CC2=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C2C=C1	REAL300017485293	0	38	-1.0	-54.73	341.57	7.82	-46.91
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CS1	REAL300017485294	0	26	-1.0	-56.38	278.68	4.31	-52.07
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N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(F)C2=CC=CC=C2C=C1	REAL300017485299	0	35	-1.0	-47.98	320.96	7.07	-40.91
CCC1=CC(CC)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(CC)=C1	REAL300017485300	0	47	-1.0	-53.55	378.33	9.27	-44.28
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2CCOC2=C1	REAL300017485301	0	34	-1.0	-55.25	310.12	4.73	-50.52
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N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL300017485303	0	36	-1.0	-46.81	331.25	4.70	-42.11
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2SC(Cl)=NC2=C1	REAL300017485304	0	31	-1.0	-48.23	323.42	4.84	-43.39
COC1=CC(OC)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1Cl	REAL300017485305	0	37	-1.0	-46.73	343.82	4.67	-42.06
COC1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1Cl	REAL300017485306	0	33	-1.0	-42.58	320.78	4.79	-37.79
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1F)NC(=O)O2	REAL300017485307	0	32	-1.0	-42.44	302.71	2.25	-40.19
COC(=O)CC1=CC(OC)=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485308	0	42	-1.0	-46.07	361.46	5.38	-40.69
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OC(F)(F)O2	REAL300017485309	0	32	-1.0	-58.78	312.92	4.07	-54.71
CC1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C(F)C=C1Br	REAL300017485310	0	32	-1.0	-53.17	316.34	6.06	-47.11
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1[N+](=O)[O-]	REAL300017485311	0	34	-1.0	-41.53	325.96	7.25	-34.28
CC1=CC=CC(Cl)=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485312	0	32	-1.0	-54.38	294.29	6.09	-48.29
N#CCCN(CC(=O)[O-])S(=O)(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL300017485313	0	36	-1.0	-58.82	324.65	7.01	-51.81
CC1=NN(C2=CC=CC=C2)C2=NC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C12	REAL300017485314	0	44	-1.0	-49.21	398.66	8.18	-41.03
N#CCCN(CC(=O)[O-])S(=O)(=O)CCOCC1CCCC1	REAL300017485315	0	42	-1.0	-43.64	357.99	5.38	-38.26
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1OC(F)F	REAL300017485316	0	33	-1.0	-53.09	315.21	5.18	-47.91
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OCC2	REAL300017485317	0	34	-1.0	-47.50	302.29	5.34	-42.16
COC(=O)CC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1F	REAL300017485318	0	38	-1.0	-50.03	357.67	6.42	-43.61
CC1=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C2=CC=CC(C)=C2S1	REAL300017485319	0	38	-1.0	-44.91	341.49	7.78	-37.13
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OC(F)F	REAL300017485320	0	33	-1.0	-52.89	325.53	5.64	-47.25
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(Br)C2=CC=CC=C2C=C1	REAL300017485321	0	35	-1.0	-55.21	327.56	7.50	-47.71
CC1=CC(F)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(F)=C1	REAL300017485322	0	32	-1.0	-46.78	304.89	5.88	-40.90
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1C1=CC=CC=C1	REAL300017485323	0	43	-1.0	-46.08	383.43	8.01	-38.07
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=C(C#N)C=C1	REAL300017485324	0	33	-1.0	-42.02	317.88	6.02	-36.00
CN(C)C(=O)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485325	0	39	-1.0	-59.18	343.68	4.58	-54.60
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL300017485326	0	32	-1.0	-41.72	313.74	6.14	-35.58
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1F	REAL300017485327	0	29	-1.0	-54.86	293.58	5.40	-49.46
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)NC2CC2)=C1	REAL300017485328	0	40	-1.0	-57.14	363.30	4.90	-52.24
COC1=CC=C(F)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485329	0	33	-1.0	-57.17	305.46	4.91	-52.26
CCC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017485330	0	37	-1.0	-50.86	337.71	6.76	-44.10
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL300017485331	0	34	-1.0	-48.32	298.41	4.96	-43.36
CC(=O)NC1=NC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])S1	REAL300017485332	0	32	-1.0	-50.18	320.87	2.44	-47.74
CC(=O)[N-]C1=NC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])S1	REAL300017485332	1	31	-2.0	-102.96	317.58	1.32	-101.64
CC1=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C(C(=O)[O-])S1	REAL300017485333	0	31	-2.0	-110.76	304.79	5.12	-105.64
CC1C(=O)NC2=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C21	REAL300017485334	0	37	-1.0	-48.35	333.48	3.70	-44.65
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2OCC(=O)NC2=C1	REAL300017485335	0	35	-1.0	-45.54	325.97	2.15	-43.39
CC(C)CCC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485336	0	44	-1.0	-54.20	377.86	8.40	-45.80
CC(=O)N1CCC2=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C21	REAL300017485337	0	40	-1.0	-60.20	353.23	5.92	-54.28
CC1=CC=CC(OC2=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C2)=C1	REAL300017485338	0	43	-1.0	-46.18	385.34	8.44	-37.74
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2OCCC2=C1	REAL300017485339	0	34	-1.0	-45.71	311.22	4.78	-40.93
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(N2CCCC2=O)C=C1	REAL300017485340	0	40	-1.0	-49.81	353.04	6.04	-43.77
CN1C(=O)CC2=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C21	REAL300017485342	0	37	-1.0	-49.17	333.81	5.11	-44.06
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2OC(=O)C=CC2=C1	REAL300017485343	0	34	-1.0	-56.72	322.14	6.38	-50.34
CN1C(=O)OC2=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C21	REAL300017485344	0	35	-1.0	-59.06	328.44	4.85	-54.21
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=CC=C(Cl)N=C2C=C1	REAL300017485345	0	34	-1.0	-54.64	332.12	5.70	-48.94
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC(OC(F)(F)F)=C1	REAL300017485346	0	33	-1.0	-44.37	321.24	4.72	-39.65
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC(I)=C1	REAL300017485347	0	29	-1.0	-43.54	303.06	6.03	-37.51
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(F)=CC(F)=C1	REAL300017485348	0	29	-1.0	-41.18	288.12	5.07	-36.11
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Cl	REAL300017485349	0	31	-1.0	-42.57	304.20	5.63	-36.94
CC(=O)NCC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])S1	REAL300017485350	0	36	-1.0	-46.24	350.00	3.11	-43.13
CC(=O)NC1=CC=C(C)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485351	0	39	-1.0	-65.97	338.54	4.15	-61.82
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(Cl)SC(Cl)=C1	REAL300017485352	0	26	-1.0	-38.98	291.44	4.88	-34.10
CC(C)(C)C(=O)NC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485353	0	45	-1.0	-60.71	389.54	5.83	-54.88
CC(=O)N1CCCC2=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C21	REAL300017485354	0	43	-1.0	-60.20	367.40	6.50	-53.70
COC(=O)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485355	0	35	-1.0	-54.45	329.17	5.56	-48.89
CNC(=O)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485356	0	36	-1.0	-58.59	330.85	3.17	-55.42
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(C(N)=O)C=C1	REAL300017485357	0	33	-1.0	-58.75	308.91	1.68	-57.07
CC(=O)N1C2=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C2CC1C	REAL300017485358	0	43	-1.0	-45.52	369.92	6.49	-39.03
COC(=O)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])S1	REAL300017485359	0	32	-1.0	-43.15	323.25	4.69	-38.46
CCOC(=O)C1=CNN=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485360	0	35	-1.0	-53.03	327.18	3.57	-49.46
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)C(=O)NC2=C1	REAL300017485361	0	35	-1.0	-44.43	331.82	1.92	-42.51
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)CO2	REAL300017485362	0	35	-1.0	-57.48	338.26	2.82	-54.66
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CN=C1Cl	REAL300017485363	0	28	-1.0	-55.12	276.79	3.36	-51.76
CC1=CC2=CC=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C2N=C1	REAL300017485364	0	37	-1.0	-63.48	332.17	6.69	-56.79
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C([N+](=O)[O-])=C1	REAL300017485365	0	35	-1.0	-45.13	316.33	5.50	-39.63
COC1=CC(Cl)=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485366	0	33	-1.0	-41.09	309.35	5.70	-35.39
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC=C1OC(F)(F)F	REAL300017485367	0	33	-1.0	-43.34	309.54	5.66	-37.68
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC(S(N)(=O)=O)=C1	REAL300017485368	0	34	-1.0	-54.74	329.44	-0.11	-54.85
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC(S(=O)(=O)NC2CC2)=C1	REAL300017485369	0	41	-1.0	-44.03	382.77	2.73	-41.30
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL300017485370	0	34	-1.0	-41.08	325.22	6.30	-34.78
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=C(F)C=C1	REAL300017485371	0	32	-1.0	-41.17	303.42	5.70	-35.47
CC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(Cl)=C1	REAL300017485372	0	32	-1.0	-45.70	297.38	5.62	-40.08
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)NC(=O)C2=C1	REAL300017485373	0	35	-1.0	-61.36	329.81	1.27	-60.09
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(Cl)N=C2SC=CN21	REAL300017485374	0	29	-1.0	-53.69	306.09	4.98	-48.71
CS(=O)(=O)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485375	0	35	-1.0	-59.90	335.12	2.41	-57.49
CN1C(=O)C2=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C2C1=O	REAL300017485376	0	36	-1.0	-55.93	339.94	4.15	-51.78
CN(CC1=C(F)C=CC=C1Cl)S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485377	0	37	-1.0	-57.03	339.64	6.36	-50.67
CC1=CC(F)=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485378	0	32	-1.0	-54.56	298.39	5.82	-48.74
N#CCCN(CC(=O)[O-])S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL300017485379	0	38	-1.0	-52.03	328.89	6.05	-45.98
CC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C2=CC=CN=C12	REAL300017485380	0	37	-1.0	-45.79	318.45	5.69	-40.10
CC1=CC([N+](=O)[O-])=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1C	REAL300017485381	0	37	-1.0	-69.46	332.12	7.76	-61.70
CCOC(=O)C1CCCN(S(=O)(=O)N(CCC#N)CC(=O)[O-])C1	REAL300017485382	0	43	-1.0	-56.43	365.80	5.44	-50.99
CN(C)S(=O)(=O)C1=CC=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485383	0	40	-1.0	-59.92	369.83	2.89	-57.03
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(F)C=C1Cl	REAL300017485384	0	29	-1.0	-40.13	286.49	5.24	-34.89
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1[N+](=O)[O-]	REAL300017485385	0	31	-1.0	-64.94	311.71	7.07	-57.87
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1C#N	REAL300017485386	0	30	-1.0	-60.64	309.39	5.84	-54.80
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CNC(C(=O)N2CCCC2)=C1	REAL300017485387	0	41	-1.0	-65.17	360.85	4.21	-60.96
CS(=O)(=O)C1=CC=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485388	0	35	-1.0	-58.28	335.98	2.44	-55.84
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC=C1C1=CC=CC=C1	REAL300017485389	0	39	-1.0	-60.96	342.56	8.62	-52.34
CC1CC(C)CN(S(=O)(=O)N(CCC#N)CC(=O)[O-])C1	REAL300017485390	0	40	-1.0	-46.43	323.33	5.11	-41.32
CCOC(=O)C1=CC=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485391	0	38	-1.0	-52.00	351.90	6.50	-45.50
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(F)C(F)=C(F)C(F)=C1F	REAL300017485392	0	29	-1.0	-48.05	300.36	5.32	-42.73
CS(=O)(=O)CCCS(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485393	0	34	-1.0	-49.74	322.23	0.94	-48.80
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(C)=C1C	REAL300017485394	0	39	-1.0	-53.87	328.58	5.27	-48.60
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1Br	REAL300017485395	0	29	-1.0	-50.35	287.65	5.13	-45.22
CC1(C)C(=O)NC2=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C21	REAL300017485396	0	40	-1.0	-43.38	358.56	4.43	-38.95
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC2=C1OCC2	REAL300017485397	0	34	-1.0	-57.17	330.10	5.56	-51.61
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=C(Br)C=C1	REAL300017485398	0	32	-1.0	-41.02	318.30	6.26	-34.76
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(Cl)=C1	REAL300017485399	0	29	-1.0	-42.41	311.38	6.01	-36.40
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=CC=CN=C2C=C1	REAL300017485400	0	34	-1.0	-55.00	315.27	5.27	-49.73
COC1=CC(F)=CC(F)=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485401	0	33	-1.0	-55.66	310.44	5.35	-50.31
CC1=CC(C#N)=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485402	0	33	-1.0	-40.89	301.71	5.67	-35.22
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C#N	REAL300017485404	0	33	-1.0	-45.14	317.06	5.71	-39.43
COC(=O)C1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1OC	REAL300017485405	0	39	-1.0	-50.05	357.34	5.63	-44.42
COC(=O)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1C	REAL300017485406	0	38	-1.0	-45.48	346.05	6.14	-39.34
COC(=O)CCN(C)S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485407	0	36	-1.0	-45.10	327.48	3.66	-41.44
CS(=O)(=O)N1CCN(S(=O)(=O)N(CCC#N)CC(=O)[O-])CC1	REAL300017485408	0	39	-1.0	-60.85	343.01	0.35	-60.50
CN(C1CCOCC1)S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485409	0	38	-1.0	-41.52	321.15	2.94	-38.58
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(N2CCOC2=O)C=C1	REAL300017485410	0	38	-1.0	-57.20	343.92	4.99	-52.21
CC1=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=NN1C1=CC=CC=N1	REAL300017485411	0	38	-1.0	-51.68	341.50	6.12	-45.56
CCN1N=C(C)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1C	REAL300017485412	0	38	-1.0	-52.92	331.10	4.74	-48.18
CC(C)N1C=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=N1	REAL300017485413	0	35	-1.0	-53.98	319.70	3.97	-50.01
CC(C)CN1C=NC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485414	0	38	-1.0	-47.12	340.03	6.17	-40.95
CC(C)N1C=NC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485415	0	35	-1.0	-52.91	321.29	5.32	-47.59
CC(C)C1=NC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CN1	REAL300017485416	0	35	-1.0	-51.00	316.93	3.67	-47.33
CC(C)(C)C1=CC=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485417	0	41	-1.0	-57.22	329.09	7.71	-49.51
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(F)F)C2=CC=CC=C21	REAL300017485418	0	42	-1.0	-64.64	378.92	7.91	-56.73
CN1N=NN=C1C1=CC=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485419	0	37	-1.0	-66.89	340.82	4.29	-62.60
N#CCCN(CC(=O)[O-])S(=O)(=O)CCCOCC1=CC=CC=C1	REAL300017485420	0	42	-1.0	-42.89	374.03	6.47	-36.42
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CNC2=CC=CC(F)=C21	REAL300017485421	0	33	-1.0	-48.61	304.85	4.87	-43.74
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C2N=CSC2=CC=C1	REAL300017485422	0	31	-1.0	-48.32	302.75	4.71	-43.61
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC(F)=C1F	REAL300017485423	0	29	-1.0	-41.68	296.58	5.75	-35.93
CC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(Cl)=N1	REAL300017485424	0	31	-1.0	-45.26	296.82	3.92	-41.34
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=C(F)C=C1C#N	REAL300017485425	0	33	-1.0	-61.18	322.68	5.91	-55.27
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C(F)=C1	REAL300017485426	0	28	-1.0	-41.19	293.02	3.61	-37.58
COC1=NC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1Cl	REAL300017485427	0	32	-1.0	-43.18	318.53	2.17	-41.01
N#CCCN(CC(=O)[O-])S(=O)(=O)C1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017485428	0	47	-1.0	-62.03	408.26	6.76	-55.27
CC1=CC(CS(=O)(=O)N(CCC#N)CC(=O)[O-])=CC(C)=C1	REAL300017485429	0	38	-1.0	-61.37	340.77	6.93	-54.44
COCC1=CC=C(OC)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485430	0	40	-1.0	-58.79	354.15	4.56	-54.23
CNC(=O)C1=CC=C(CS(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485431	0	39	-1.0	-48.29	353.47	3.91	-44.38
CC1=CC(F)=CC=C1CS(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485432	0	35	-1.0	-60.32	320.13	6.26	-54.06
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(Cl)C=C(F)C=C1Cl	REAL300017485433	0	29	-1.0	-39.52	301.19	6.18	-33.34
CC(COC1CCCC1)CS(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485434	0	45	-1.0	-40.77	374.07	6.27	-34.50
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1Br	REAL300017485435	0	29	-1.0	-39.83	300.59	5.82	-34.01
COCCN(CCC#N)S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485436	0	38	-1.0	-56.24	336.92	3.39	-52.85
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(F)C(F)=CC(F)=C1F	REAL300017485437	0	29	-1.0	-42.30	296.05	5.33	-36.97
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL300017485438	0	34	-1.0	-55.08	315.51	5.25	-49.83
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=CC(Br)=C1	REAL300017485439	0	32	-1.0	-41.62	318.31	6.25	-35.37
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=CC(F)=C1F	REAL300017485440	0	32	-1.0	-65.42	309.55	5.71	-59.71
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1Cl	REAL300017485441	0	31	-1.0	-42.08	315.72	4.40	-37.68
COC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485442	0	45	-1.0	-58.13	375.22	7.16	-50.97
CCN(CC(C)C#N)S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485443	0	37	-1.0	-43.32	323.75	4.64	-38.68
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC=C1S(=O)(=O)C(F)F	REAL300017485444	0	35	-1.0	-46.22	315.16	3.89	-42.33
N#CCCN(CC(=O)[O-])S(=O)(=O)CCC1=CC=CS1	REAL300017485445	0	32	-1.0	-42.22	308.73	5.51	-36.71
CCC(=O)C1=CC=C(Cl)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485446	0	37	-1.0	-61.83	344.37	6.46	-55.37
CC1=CC=C(CS(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1C	REAL300017485447	0	38	-1.0	-44.63	335.42	6.84	-37.79
CS(=O)(=O)C1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1Cl	REAL300017485448	0	35	-1.0	-44.69	345.78	2.87	-41.82
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2OC(F)(F)OC2=C1	REAL300017485449	0	32	-1.0	-44.40	314.84	4.04	-40.36
CC1=C(C(=O)N(C)C)OC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485450	0	39	-1.0	-62.07	350.45	3.89	-58.18
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(C(N)=O)=C1	REAL300017485451	0	33	-1.0	-57.43	330.13	2.28	-55.15
N#CCCN(CC(=O)[O-])S(=O)(=O)CCC1=CC=C2OCCC2=C1	REAL300017485452	0	40	-1.0	-45.21	354.40	6.25	-38.96
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC(Cl)=CC=C1Br	REAL300017485453	0	32	-1.0	-57.69	331.36	6.69	-51.00
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CN=C2ON=C(C3CC3)C2=C1	REAL300017485454	0	37	-1.0	-44.72	346.43	3.49	-41.23
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CN=C2ON=C(C3=CC=CC=C3)C2=C1	REAL300017485455	0	40	-1.0	-46.72	371.84	4.77	-41.95
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1Cl)CCC2=O	REAL300017485456	0	35	-1.0	-49.07	329.06	6.17	-42.90
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=C(Br)C=C1Cl	REAL300017485457	0	32	-1.0	-59.40	332.73	6.67	-52.73
CC1=CC=C(CS(=O)(=O)N(CCC#N)CC(=O)[O-])C(F)=C1	REAL300017485458	0	35	-1.0	-63.12	324.67	6.32	-56.80
N#CCCN(CC(=O)[O-])S(=O)(=O)CCC1CC2=CC=CC=C2C1	REAL300017485459	0	42	-1.0	-61.85	362.93	8.19	-53.66
CC(C)(C)C1=CC(CS(=O)(=O)N(CCC#N)CC(=O)[O-])=NO1	REAL300017485460	0	40	-1.0	-63.65	356.05	5.63	-58.02
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1CCCS(=O)(=O)C1	REAL300017485461	0	38	-1.0	-46.78	334.39	2.08	-44.70
CCCC1=CC=C(Cl)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485462	0	38	-1.0	-54.56	345.73	7.37	-47.19
CC1=C(CCS(=O)(=O)N(CCC#N)CC(=O)[O-])SC=N1	REAL300017485463	0	34	-1.0	-43.94	322.05	4.13	-39.81
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(I)C=C1	REAL300017485464	0	29	-1.0	-51.73	302.20	5.99	-45.74
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL300017485465	0	35	-1.0	-62.43	315.74	7.32	-55.11
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=CC=C1[N+](=O)[O-]	REAL300017485466	0	34	-1.0	-68.67	316.00	6.67	-62.00
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300017485467	0	39	-1.0	-48.39	344.70	8.07	-40.32
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1Cl	REAL300017485468	0	32	-1.0	-42.29	314.70	5.94	-36.35
CC1=CC=C(F)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485469	0	32	-1.0	-53.86	289.27	5.40	-48.46
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1Cl	REAL300017485470	0	29	-1.0	-39.71	311.55	6.61	-33.10
CCC(C)(C)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485471	0	44	-1.0	-44.60	365.68	7.73	-36.87
CC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1Cl	REAL300017485472	0	32	-1.0	-42.03	310.71	6.04	-35.99
CC(C)OC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485473	0	39	-1.0	-53.70	343.68	5.74	-47.96
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C=C1F	REAL300017485474	0	29	-1.0	-41.47	297.45	5.46	-36.01
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(F)=C(F)C(F)=C1	REAL300017485475	0	29	-1.0	-40.07	294.28	5.12	-34.95
CC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(F)=C1	REAL300017485476	0	32	-1.0	-47.84	292.30	5.39	-42.45
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(F)=C(Br)C=C1F	REAL300017485477	0	29	-1.0	-50.95	303.85	5.53	-45.42
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(C(F)(F)F)=CC=C1F	REAL300017485478	0	32	-1.0	-54.84	315.59	5.88	-48.96
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Br)=C(F)C=C1F	REAL300017485479	0	29	-1.0	-39.74	303.14	5.50	-34.24
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(F)=C(F)C=C1F	REAL300017485480	0	29	-1.0	-39.93	288.83	4.96	-34.97
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC2=NON=C21	REAL300017485481	0	30	-1.0	-46.11	289.23	3.76	-42.35
CC1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1F	REAL300017485482	0	32	-1.0	-42.24	301.97	5.63	-36.61
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(C(F)(F)F)=C1	REAL300017485483	0	32	-1.0	-43.47	319.58	5.99	-37.48
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL300017485484	0	34	-1.0	-50.81	310.10	6.01	-44.80
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(F)C=C1C(F)(F)F	REAL300017485485	0	32	-1.0	-57.99	308.82	6.32	-51.67
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1	REAL300017485486	0	40	-1.0	-48.46	380.75	8.32	-40.14
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1F	REAL300017485487	0	29	-1.0	-57.06	293.04	5.38	-51.68
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(F)C=C1Br	REAL300017485488	0	29	-1.0	-39.77	290.26	5.37	-34.40
COC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485489	0	35	-1.0	-42.54	326.57	5.48	-37.06
CC1=CC=C(F)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485490	0	32	-1.0	-57.25	298.27	5.54	-51.71
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1F	REAL300017485491	0	33	-1.0	-47.97	310.96	4.30	-43.67
CC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1F	REAL300017485492	0	32	-1.0	-42.07	301.98	5.64	-36.43
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(F)C=C(F)C=C1F	REAL300017485493	0	29	-1.0	-41.96	289.88	5.27	-36.69
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(F)=C1	REAL300017485494	0	29	-1.0	-43.36	302.25	5.60	-37.76
COC1=CC=C(OC2=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C2)C=C1	REAL300017485495	0	44	-1.0	-45.57	393.43	7.07	-38.50
CC(=O)NC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1Cl	REAL300017485496	0	36	-1.0	-47.92	345.43	4.44	-43.48
CC(C)OC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C2=CC=CC=C12	REAL300017485497	0	45	-1.0	-60.35	384.12	8.21	-52.14
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL300017485498	0	33	-1.0	-42.98	317.89	6.00	-36.98
CC1=CC=C(Cl)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1Cl	REAL300017485499	0	32	-1.0	-44.20	313.48	6.70	-37.50
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=C(Cl)C(Cl)=C1	REAL300017485500	0	32	-1.0	-39.63	328.92	6.60	-33.03
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C2=CC=CC=C12	REAL300017485501	0	39	-1.0	-60.83	344.06	6.67	-54.16
CC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1C(N)=O	REAL300017485502	0	36	-1.0	-43.89	325.86	2.38	-41.51
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1C(N)=O	REAL300017485503	0	37	-1.0	-47.99	337.05	2.31	-45.68
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485504	0	34	-1.0	-53.89	320.22	6.41	-47.48
CC(=O)NC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(F)=C1	REAL300017485505	0	36	-1.0	-54.56	332.47	3.72	-50.84
CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485506	0	34	-1.0	-58.62	313.56	6.21	-52.41
CCOC(=O)C1CCN(S(=O)(=O)N(CCC#N)CC(=O)[O-])CC1	REAL300017485507	0	43	-1.0	-59.88	367.82	5.58	-54.30
CN1C=NC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1Cl	REAL300017485508	0	29	-1.0	-57.89	293.22	4.55	-53.34
CC(=O)NCCC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485509	0	42	-1.0	-63.39	378.12	4.67	-58.72
CCC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485510	0	37	-1.0	-54.63	335.99	7.29	-47.34
CC(C)CC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485511	0	41	-1.0	-44.15	356.40	7.62	-36.53
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COCCN(CCOC)S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485513	0	41	-1.0	-46.35	347.29	1.91	-44.44
CC1=CC=C(Cl)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485514	0	32	-1.0	-53.41	299.47	5.84	-47.57
CC(=O)NC1=CC(F)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(F)=C1Cl	REAL300017485515	0	36	-1.0	-49.16	352.75	4.72	-44.44
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CN(C2=CC=CC=C2F)N=C1	REAL300017485516	0	36	-1.0	-57.02	339.95	6.16	-50.86
COC(=O)C1=C(F)C=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1F	REAL300017485517	0	35	-1.0	-58.20	339.07	5.61	-52.59
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(Cl)=C1Cl	REAL300017485518	0	33	-1.0	-59.30	331.90	5.38	-53.92
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CC1=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=NN1C1=CC=C(Cl)C=C1	REAL300017485520	0	39	-1.0	-55.78	371.29	7.00	-48.78
COC(=O)C1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C(Br)O1	REAL300017485521	0	32	-1.0	-43.06	327.79	4.08	-38.98
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=NC=C(Cl)N=C2C=C1	REAL300017485522	0	33	-1.0	-46.30	327.96	3.79	-42.51
COC(=O)C1=NC=CC2=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=CC=C12	REAL300017485523	0	40	-1.0	-45.67	347.88	5.40	-40.27
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CC1=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C(Br)S1	REAL300017485525	0	29	-1.0	-40.99	297.68	5.16	-35.83
COC(=O)C1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CN1	REAL300017485526	0	33	-1.0	-52.15	319.01	3.28	-48.87
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(F)C=C1C#N	REAL300017485527	0	30	-1.0	-45.48	284.79	4.77	-40.71
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1C#N	REAL300017485528	0	30	-1.0	-45.37	295.13	5.22	-40.15
CC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1Br	REAL300017485529	0	32	-1.0	-42.07	314.76	6.13	-35.94
CC1=C(F)C=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485530	0	32	-1.0	-57.04	296.30	5.75	-51.29
COC(=O)CN1C=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=N1	REAL300017485531	0	35	-1.0	-63.65	334.26	3.65	-60.00
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C2=CC=CC=C21	REAL300017485532	0	35	-1.0	-41.65	313.73	6.94	-34.71
CC(=O)NC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C2=CC=CC=C12	REAL300017485533	0	42	-1.0	-48.67	351.42	5.55	-43.12
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C(F)(F)F	REAL300017485534	0	34	-1.0	-56.78	330.67	6.92	-49.86
CCC1=NC2=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C2O1	REAL300017485535	0	37	-1.0	-51.76	340.41	3.34	-48.42
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)N2CCCC2)C(F)=C1	REAL300017485536	0	43	-1.0	-44.57	381.12	6.14	-38.43
COC(=O)C1=CC(F)=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485537	0	35	-1.0	-54.90	335.49	5.61	-49.29
CCOC(=O)C1=CC(F)=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485538	0	38	-1.0	-54.45	357.35	6.54	-47.91
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C2=CC=CN=C21	REAL300017485539	0	36	-1.0	-46.21	335.19	6.57	-39.64
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485540	0	44	-1.0	-54.23	364.12	5.79	-48.44
CC1=C(Br)SC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485541	0	29	-1.0	-42.73	308.92	5.26	-37.47
CC1=CC=C(CS(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1F	REAL300017485543	0	35	-1.0	-44.31	323.72	6.34	-37.97
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(CC#N)C=C1	REAL300017485544	0	33	-1.0	-62.40	316.68	6.06	-56.34
COC(=O)C1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC(F)=C1F	REAL300017485545	0	35	-1.0	-51.42	339.92	5.63	-45.79
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017485546	0	41	-1.0	-56.38	358.41	6.36	-50.02
N#CCCN(CC(=O)[O-])S(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017485547	0	47	-1.0	-42.17	362.00	6.60	-35.57
CC1=NC2=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=CC=C2C=C1	REAL300017485548	0	37	-1.0	-51.25	330.39	6.54	-44.71
N#CCCN(CC(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017485549	0	37	-1.0	-47.49	338.17	6.80	-40.69
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017485550	0	40	-1.0	-55.25	352.07	3.42	-51.83
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485551	0	43	-1.0	-61.62	392.68	6.15	-55.47
CCCN1C=NC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485552	0	35	-1.0	-47.03	322.83	5.66	-41.37
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017485553	0	30	-1.0	-52.08	317.25	5.78	-46.30
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1CCC(F)CC1	REAL300017485554	0	38	-1.0	-60.26	321.66	6.05	-54.21
CC1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1Cl	REAL300017485555	0	32	-1.0	-42.15	310.71	6.03	-36.12
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017485556	0	35	-1.0	-47.78	323.37	5.91	-41.87
CC1=CSC(C2=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C2)=N1	REAL300017485557	0	38	-1.0	-54.84	360.54	6.37	-48.47
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1F	REAL300017485558	0	35	-1.0	-51.05	340.50	5.85	-45.20
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485559	0	38	-1.0	-47.80	351.18	6.12	-41.68
CC1=C(Br)C=CC=C1CS(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485560	0	35	-1.0	-60.14	330.37	6.79	-53.35
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017485561	0	32	-1.0	-58.77	317.81	6.14	-52.63
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017485562	0	29	-1.0	-50.05	312.35	6.01	-44.04
CC1=CC(C(N)=O)=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485563	0	36	-1.0	-64.24	330.25	2.32	-61.92
CCCCCCCCOC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485564	0	54	-1.0	-53.72	454.78	9.82	-43.90
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485565	0	44	-1.0	-48.95	385.12	7.28	-41.67
CCC1CCN(S(=O)(=O)N(CCC#N)CC(=O)[O-])CC1	REAL300017485566	0	40	-1.0	-55.28	330.36	5.28	-50.00
N#CCCN(CC(=O)[O-])S(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017485567	0	35	-1.0	-60.01	325.85	6.46	-53.55
N#CCCN(CC(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1F	REAL300017485568	0	35	-1.0	-43.85	324.07	6.45	-37.40
N#CCCN(CC(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017485569	0	35	-1.0	-42.88	331.19	6.79	-36.09
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485570	0	33	-1.0	-53.30	326.02	5.52	-47.78
COC1=CC2=C(C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-])C(=O)NCCC2	REAL300017485571	0	44	-1.0	-52.55	374.44	3.90	-48.65
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])S2)C1	REAL300017485572	0	40	-1.0	-44.75	365.75	5.40	-39.35
CC1=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017485573	0	36	-1.0	-43.46	345.84	7.29	-36.17
COC1CCN(S(=O)(=O)N(CCC#N)CC(=O)[O-])CC1	REAL300017485574	0	38	-1.0	-53.75	321.83	2.93	-50.82
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017485575	0	32	-1.0	-58.00	321.06	6.25	-51.75
CCC(C)OC1=CC=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485576	0	42	-1.0	-49.31	365.28	6.58	-42.73
CC(CC(F)(F)F)CS(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485577	0	34	-1.0	-39.96	308.51	5.13	-34.83
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017485578	0	36	-1.0	-52.70	335.35	6.98	-45.72
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C2)=N1	REAL300017485579	0	41	-1.0	-48.36	358.96	4.38	-43.98
COC1=CC(F)=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485580	0	33	-1.0	-41.23	299.01	5.25	-35.98
COC(=O)C1=C(C)C=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])O1	REAL300017485581	0	35	-1.0	-53.41	332.31	4.28	-49.13
CCC1=NC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CN1CC1CC1	REAL300017485582	0	42	-1.0	-61.90	369.05	6.68	-55.22
CC(=O)N1CC2=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C2C1	REAL300017485583	0	40	-1.0	-62.51	358.14	5.39	-57.12
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017485584	0	32	-1.0	-45.77	315.20	4.43	-41.34
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017485585	0	32	-1.0	-62.15	317.83	4.45	-57.70
CCCOC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1C(C)C	REAL300017485586	0	48	-1.0	-44.32	406.70	7.98	-36.34
CC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017485587	0	37	-1.0	-53.71	331.35	6.91	-46.80
CN1N=CC(C2CC2)=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485588	0	36	-1.0	-50.59	318.29	4.72	-45.87
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017485589	0	42	-1.0	-52.59	372.14	7.13	-45.46
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017485590	0	43	-1.0	-49.04	392.72	8.28	-40.76
COC(CS(=O)(=O)N(CCC#N)CC(=O)[O-])C1=CC=C(F)C=C1	REAL300017485591	0	39	-1.0	-59.79	355.99	5.99	-53.80
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017485592	0	41	-1.0	-56.79	358.28	6.34	-50.45
COC(=O)NC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1Cl	REAL300017485593	0	37	-1.0	-45.65	357.14	3.82	-41.83
COC(=O)C1=CC=CC2=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=CC=C12	REAL300017485594	0	41	-1.0	-58.98	363.00	7.81	-51.17
COC(=O)NC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1C	REAL300017485595	0	40	-1.0	-45.86	359.93	4.03	-41.83
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1(C(F)F)CCCC1	REAL300017485596	0	38	-1.0	-39.27	322.47	6.09	-33.18
CCOC1(CS(=O)(=O)N(CCC#N)CC(=O)[O-])CCOCC1	REAL300017485597	0	43	-1.0	-42.01	350.84	3.65	-38.36
CCOC(CS(=O)(=O)N(CCC#N)CC(=O)[O-])C1CC1	REAL300017485598	0	39	-1.0	-61.58	338.28	5.19	-56.39
COC(=O)C1=CC(F)=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1F	REAL300017485599	0	35	-1.0	-50.77	330.18	5.40	-45.37
CC(=O)N1CCC2=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C(Cl)C=C21	REAL300017485600	0	40	-1.0	-62.13	361.17	6.27	-55.86
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485601	0	32	-1.0	-44.14	313.48	3.43	-40.71
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017485602	0	40	-1.0	-56.52	374.95	8.98	-47.54
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485603	0	32	-1.0	-50.74	309.94	5.99	-44.75
CC1=CC=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1Br	REAL300017485604	0	32	-1.0	-59.28	309.58	6.27	-53.01
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485605	0	35	-1.0	-66.12	333.72	5.90	-60.22
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017485606	0	37	-1.0	-54.85	333.01	2.64	-52.21
COC1=CC(Br)=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485607	0	33	-1.0	-52.59	325.13	4.80	-47.79
COC1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017485608	0	35	-1.0	-44.08	330.76	5.67	-38.41
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485609	0	35	-1.0	-46.36	325.42	6.63	-39.73
COCCN1C=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=N1	REAL300017485610	0	36	-1.0	-47.61	330.27	2.28	-45.33
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485611	0	42	-1.0	-48.78	357.80	6.05	-42.73
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017485612	0	36	-1.0	-58.81	338.77	5.43	-53.38
CCCCCCCCN1N=C(C)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1C	REAL300017485613	0	56	-1.0	-53.69	458.29	9.35	-44.34
N#CCCN(CC(=O)[O-])S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017485614	0	37	-1.0	-63.38	347.66	7.06	-56.32
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017485615	0	29	-1.0	-42.64	302.26	5.59	-37.05
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017485616	0	32	-1.0	-62.08	309.67	5.71	-56.37
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017485617	0	36	-1.0	-63.33	339.90	2.80	-60.53
CCN1C(=O)OC2=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C21	REAL300017485618	0	38	-1.0	-58.90	350.27	5.85	-53.05
CC1=C(Br)C=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485619	0	32	-1.0	-56.47	308.83	6.26	-50.21
COCC1=CC=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485620	0	36	-1.0	-49.31	319.09	4.88	-44.43
COC1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1Br	REAL300017485621	0	33	-1.0	-42.63	325.18	4.91	-37.72
CS(=O)(=O)C1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C(Cl)S1	REAL300017485622	0	32	-1.0	-57.36	338.40	1.85	-55.51
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CC1(C)CC2=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C2O1	REAL300017485624	0	40	-1.0	-47.71	347.95	5.91	-41.80
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1F	REAL300017485625	0	37	-1.0	-45.44	354.20	1.70	-43.74
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1F	REAL300017485626	0	40	-1.0	-44.62	375.64	2.60	-42.02
CCC(=O)NCC1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1OC	REAL300017485627	0	46	-1.0	-48.09	406.19	4.08	-44.01
CCC1=CC=C(CS(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485628	0	38	-1.0	-43.59	339.89	7.08	-36.51
COC1=CC=C(Br)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485629	0	33	-1.0	-52.53	310.73	4.35	-48.18
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017485630	0	44	-1.0	-43.26	388.99	5.36	-37.90
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485631	0	38	-1.0	-58.04	357.40	3.34	-54.70
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017485632	0	31	-1.0	-42.78	323.52	4.84	-37.94
CC(=O)C1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1Br	REAL300017485633	0	34	-1.0	-43.41	332.03	5.94	-37.47
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485634	0	34	-1.0	-61.77	322.58	5.59	-56.18
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(C#N)=C1	REAL300017485635	0	30	-1.0	-52.30	316.47	5.88	-46.42
CCOC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1Br	REAL300017485636	0	36	-1.0	-46.12	347.04	5.82	-40.30
N#CCCN(CC(=O)[O-])S(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017485637	0	43	-1.0	-44.01	390.50	4.35	-39.66
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017485638	0	32	-1.0	-48.64	307.64	5.69	-42.95
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485639	0	42	-1.0	-52.49	382.52	6.64	-45.85
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(Cl)C=C(F)C=C1Br	REAL300017485640	0	29	-1.0	-39.48	304.01	6.29	-33.19
CC1(C)CN(S(=O)(=O)N(CCC#N)CC(=O)[O-])CCO1	REAL300017485641	0	38	-1.0	-46.22	316.64	2.87	-43.35
COC1=C(C)C=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1C	REAL300017485642	0	39	-1.0	-45.98	348.86	5.82	-40.16
CC(C)CCOC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485643	0	45	-1.0	-53.64	386.31	7.23	-46.41
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017485644	0	43	-1.0	-44.86	369.90	7.16	-37.70
CC(C)COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485645	0	42	-1.0	-53.80	367.36	6.62	-47.18
CCCOC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485646	0	39	-1.0	-53.82	347.25	5.92	-47.90
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1Cl	REAL300017485647	0	33	-1.0	-46.41	320.77	4.78	-41.63
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017485648	0	33	-1.0	-44.95	330.53	5.06	-39.89
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1C	REAL300017485649	0	36	-1.0	-44.74	324.83	4.97	-39.77
CC1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1OC(C)C	REAL300017485650	0	42	-1.0	-44.77	364.60	6.52	-38.25
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(C)=C1	REAL300017485651	0	36	-1.0	-56.89	321.45	5.05	-51.84
COCCOC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485652	0	40	-1.0	-56.53	359.40	4.39	-52.14
COCCOC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1C	REAL300017485653	0	43	-1.0	-47.23	380.34	5.15	-42.08
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=CC=C1F	REAL300017485654	0	32	-1.0	-61.23	303.24	5.64	-55.59
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485655	0	40	-1.0	-56.67	366.00	4.59	-52.08
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017485656	0	44	-1.0	-55.78	378.99	4.33	-51.45
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485657	0	39	-1.0	-59.16	348.97	4.82	-54.34
CC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(Br)=C1	REAL300017485658	0	32	-1.0	-45.09	300.10	5.70	-39.39
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485659	0	35	-1.0	-62.01	342.05	2.68	-59.33
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485660	0	35	-1.0	-64.62	338.37	7.06	-57.56
CC1=CC(Br)=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485662	0	32	-1.0	-54.26	313.29	6.36	-47.90
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1C	REAL300017485663	0	37	-1.0	-56.94	314.63	7.43	-49.51
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485664	0	35	-1.0	-57.28	336.16	5.83	-51.45
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485665	0	38	-1.0	-62.78	343.50	2.85	-59.93
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485668	0	45	-1.0	-57.05	385.62	6.62	-50.43
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017485669	0	41	-1.0	-49.45	384.28	2.78	-46.67
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485670	0	37	-1.0	-57.24	351.03	1.06	-56.18
CC(=O)NCCC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])S1	REAL300017485671	0	39	-1.0	-49.53	371.52	3.87	-45.66
COC(=O)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])O1	REAL300017485672	0	32	-1.0	-45.03	310.05	3.46	-41.57
CC1=NC(C)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])S1	REAL300017485673	0	31	-1.0	-44.68	297.70	3.40	-41.28
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017485674	0	31	-1.0	-65.16	297.77	6.54	-58.62
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017485675	0	32	-1.0	-40.03	330.52	6.65	-33.38
CCOC(=O)C1=C(C)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C(C)N1	REAL300017485676	0	42	-1.0	-53.64	367.36	5.49	-48.15
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017485677	0	29	-1.0	-57.49	289.99	5.70	-51.79
CC1=NC(C2=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])S2)=CS1	REAL300017485678	0	35	-1.0	-54.48	354.26	5.46	-49.02
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017485679	0	49	-1.0	-44.96	409.81	8.54	-36.42
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017485680	0	39	-1.0	-52.57	372.50	4.50	-48.07
COC(=O)C1=CC=C(C)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485681	0	38	-1.0	-59.08	337.77	5.99	-53.09
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017485682	0	31	-1.0	-42.41	303.94	6.76	-35.65
COC1=CC(F)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1OC	REAL300017485683	0	37	-1.0	-55.46	335.53	4.08	-51.38
COC1=CC(C)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1OC	REAL300017485684	0	40	-1.0	-54.88	341.62	4.53	-50.35
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017485685	0	31	-1.0	-53.49	313.62	6.98	-46.51
CC1=CC2=CC=CN=C2C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485686	0	37	-1.0	-49.32	322.66	6.53	-42.79
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017485687	0	32	-1.0	-47.70	314.84	5.83	-41.87
CN1C=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1C(N)=O	REAL300017485688	0	34	-1.0	-57.44	316.92	1.04	-56.40
CC1=CC(Cl)=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485689	0	32	-1.0	-54.42	308.73	6.26	-48.16
CCOC(=O)C1CCCN1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485690	0	40	-1.0	-64.00	351.23	5.39	-58.61
CNC(=O)C1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CN1C	REAL300017485691	0	37	-1.0	-57.43	338.86	2.53	-54.90
COC1=CC(C)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(C)=C1	REAL300017485692	0	39	-1.0	-44.12	326.36	5.57	-38.55
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017485693	0	37	-1.0	-60.36	347.40	4.77	-55.59
COC(=O)C1=CC=C(CS(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485694	0	38	-1.0	-44.05	351.80	6.29	-37.76
COC(=O)C1CCN(S(=O)(=O)N(CCC#N)CC(=O)[O-])CC1	REAL300017485695	0	40	-1.0	-55.89	344.06	4.55	-51.34
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017485696	0	40	-1.0	-56.70	349.83	5.03	-51.67
COC(=O)C1=CC=CC(CS(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485697	0	38	-1.0	-45.84	351.81	6.28	-39.56
CCOC(=O)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])O1	REAL300017485698	0	35	-1.0	-44.84	331.91	4.39	-40.45
COC(=O)CCOC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485699	0	42	-1.0	-56.98	381.23	5.97	-51.01
COC1=CC(C)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1C	REAL300017485700	0	39	-1.0	-56.82	340.55	5.74	-51.08
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017485701	0	33	-1.0	-56.94	308.86	5.02	-51.92
CCOC(=O)CCCS(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485702	0	37	-1.0	-43.27	335.93	5.12	-38.15
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017485703	0	32	-1.0	-57.98	302.26	6.40	-51.58
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017485704	0	31	-1.0	-42.36	308.51	6.87	-35.49
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485705	0	34	-1.0	-60.29	295.22	6.19	-54.10
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017485706	0	31	-1.0	-42.00	306.91	5.71	-36.29
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(Br)C=CS1	REAL300017485707	0	26	-1.0	-55.75	283.00	4.42	-51.33
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017485708	0	33	-1.0	-54.18	307.36	5.11	-49.07
CC1=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C2=CC=CN=C2C=C1	REAL300017485709	0	37	-1.0	-54.40	315.74	5.91	-48.49
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017485710	0	31	-1.0	-62.71	309.65	4.25	-58.46
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017485711	0	37	-1.0	-45.44	335.93	4.02	-41.42
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017485712	0	28	-1.0	-49.57	297.95	3.92	-45.65
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017485713	0	31	-1.0	-44.43	299.11	5.39	-39.04
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017485714	0	31	-1.0	-42.68	319.66	6.06	-36.62
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485715	0	38	-1.0	-60.09	353.82	3.50	-56.59
CCN1C=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C([N+](=O)[O-])=N1	REAL300017485716	0	34	-1.0	-68.84	324.38	5.60	-63.24
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017485717	0	31	-1.0	-69.98	308.37	6.17	-63.81
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017485718	0	31	-1.0	-50.12	308.94	5.62	-44.50
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017485719	0	36	-1.0	-56.30	345.33	5.58	-50.72
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017485720	0	31	-1.0	-64.42	316.27	7.17	-57.25
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017485721	0	43	-1.0	-55.38	385.67	8.18	-47.20
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(F)=C1	REAL300017485722	0	37	-1.0	-51.04	349.67	1.55	-49.49
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(F)=C1	REAL300017485722	1	36	-2.0	-102.10	341.17	1.53	-100.57
CCC(=O)C1=CC=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485723	0	37	-1.0	-55.23	338.30	6.19	-49.04
CCOC(=O)N1CCN(S(=O)(=O)N(CCC#N)CC(=O)[O-])CC1	REAL300017485724	0	42	-1.0	-49.37	358.77	3.50	-45.87
COC1=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C2=CC=C(Cl)N=C2C=C1	REAL300017485725	0	38	-1.0	-56.20	349.45	5.96	-50.24
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017485726	0	39	-1.0	-54.96	360.91	6.45	-48.51
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CN=C2NC=CC=C12	REAL300017485727	0	32	-1.0	-67.86	296.44	3.84	-64.02
CC(C)CCN(CCC(C)C)S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485728	0	51	-1.0	-47.38	407.57	7.56	-39.82
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485729	0	37	-1.0	-59.66	347.97	1.61	-58.05
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=CC(F)=C1	REAL300017485730	0	32	-1.0	-41.96	303.41	5.69	-36.27
CS(=O)(=O)C1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1F	REAL300017485731	0	35	-1.0	-45.25	340.34	2.48	-42.77
CCOC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C2=CC=CC=C12	REAL300017485732	0	42	-1.0	-60.38	365.94	7.59	-52.79
CCOC1=CC=C(C)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485733	0	39	-1.0	-59.03	342.18	6.42	-52.61
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017485734	0	34	-1.0	-64.48	322.61	5.05	-59.43
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017485735	0	36	-1.0	-55.23	335.48	5.99	-49.24
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017485736	0	31	-1.0	-47.50	319.67	6.06	-41.44
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL300017485737	0	30	-1.0	-62.60	291.47	5.03	-57.57
CCOCCOC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485738	0	43	-1.0	-56.51	381.26	5.35	-51.16
CCCCCOC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485739	0	45	-1.0	-53.74	390.26	7.48	-46.26
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017485740	0	31	-1.0	-62.99	304.62	7.04	-55.95
COC(=O)C1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1F	REAL300017485741	0	35	-1.0	-43.07	334.62	5.60	-37.47
COC(=O)C1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C(Cl)C=C1Cl	REAL300017485742	0	35	-1.0	-51.05	349.13	6.28	-44.77
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485743	0	39	-1.0	-61.55	353.70	5.50	-56.05
COC(=O)CC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])S1	REAL300017485744	0	35	-1.0	-46.59	344.79	5.55	-41.04
COC(=O)C1=CSC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485745	0	32	-1.0	-49.01	323.41	4.61	-44.40
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485746	0	41	-1.0	-48.09	352.42	6.45	-41.64
COC(=O)C1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1Cl	REAL300017485747	0	35	-1.0	-42.23	342.60	5.96	-36.27
COC(=O)C1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1C	REAL300017485748	0	38	-1.0	-43.53	346.09	6.11	-37.42
COC(=O)C1=CC=C(F)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485749	0	35	-1.0	-58.96	331.60	5.52	-53.44
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017485750	0	39	-1.0	-58.49	331.20	7.53	-50.96
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017485751	0	35	-1.0	-59.33	322.61	6.69	-52.64
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CN=CC(Br)=C1	REAL300017485752	0	28	-1.0	-50.47	290.69	3.70	-46.77
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017485753	0	33	-1.0	-51.61	330.79	6.36	-45.25
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2COCC2=C1	REAL300017485754	0	34	-1.0	-54.36	310.34	4.18	-50.18
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017485755	0	34	-1.0	-52.84	325.03	0.34	-52.50
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C2S1	REAL300017485756	0	43	-1.0	-52.90	387.34	6.85	-46.05
COC(=O)CC1(CS(=O)(=O)N(CCC#N)CC(=O)[O-])CC1	REAL300017485757	0	38	-1.0	-48.75	340.24	5.42	-43.33
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485758	0	34	-1.0	-42.57	326.36	4.80	-37.77
CC1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C(F)C=C1F	REAL300017485759	0	32	-1.0	-41.64	302.85	5.54	-36.10
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485760	0	36	-1.0	-56.53	338.53	6.03	-50.50
CC(C)N1N=CC2=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C21	REAL300017485761	0	41	-1.0	-55.13	365.03	6.42	-48.71
CCCCCCN1C=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(=O)NC1=O	REAL300017485762	0	47	-1.0	-57.32	403.39	6.06	-51.26
CC1=CN(C2=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C2F)N=C1	REAL300017485763	0	39	-1.0	-46.38	359.88	6.96	-39.42
COC(=O)C1=CC(OC)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])S1	REAL300017485764	0	36	-1.0	-57.67	348.35	3.96	-53.71
CCS(=O)(=O)NCCS(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485765	0	36	-1.0	-50.24	337.04	-0.33	-50.57
CC1=CC(F)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1F	REAL300017485766	0	32	-1.0	-54.32	303.56	5.58	-48.74
CC1=CC(Cl)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017485767	0	34	-1.0	-53.64	325.84	6.39	-47.25
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Br)O1	REAL300017485768	0	26	-1.0	-43.79	274.88	3.40	-40.39
CC1=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])OC2=CC=C(F)C=C12	REAL300017485769	0	35	-1.0	-44.90	326.81	6.21	-38.69
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017485770	0	26	-1.0	-39.00	296.08	4.98	-34.02
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017485771	0	32	-1.0	-44.06	320.95	6.45	-37.61
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017485772	0	32	-1.0	-52.68	330.37	6.84	-45.84
CC1=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C2=CC(Cl)=CC=C2S1	REAL300017485773	0	35	-1.0	-46.04	338.36	7.69	-38.35
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CSC2=CC=C(Cl)C=C21	REAL300017485774	0	32	-1.0	-42.39	312.98	6.24	-36.15
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017485775	0	35	-1.0	-47.66	322.66	7.80	-39.86
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017485776	0	35	-1.0	-64.36	332.45	7.83	-56.53
CN1C=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1C(=O)NCC(F)(F)F	REAL300017485777	0	40	-1.0	-57.34	379.66	3.83	-53.51
CCOC(=O)C1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CN1C	REAL300017485778	0	39	-1.0	-60.44	357.93	5.91	-54.53
CCOC(=O)C1CC2=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C2O1	REAL300017485779	0	43	-1.0	-49.97	388.80	7.16	-42.81
CS(=O)(=O)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1F	REAL300017485780	0	35	-1.0	-47.13	340.35	2.48	-44.65
CS(=O)(=O)CC1=CC=C(Cl)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485781	0	38	-1.0	-58.24	359.86	4.46	-53.78
CN1N=CN=C1COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485782	0	42	-1.0	-50.74	382.64	6.50	-44.24
CC1=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])SC2=CC=CC(F)=C12	REAL300017485783	0	35	-1.0	-55.80	332.60	6.95	-48.85
N#CCCN(CC(=O)[O-])S(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017485784	0	40	-1.0	-48.17	373.26	1.98	-46.19
CC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1N(C)C	REAL300017485786	0	40	-1.0	-45.66	349.86	5.58	-40.08
CN1C(Cl)=NC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485787	0	29	-1.0	-41.86	290.10	3.87	-37.99
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485788	0	34	-1.0	-53.16	323.64	6.37	-46.79
CSC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1Cl	REAL300017485789	0	33	-1.0	-46.09	330.45	6.40	-39.69
CN1C=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])N=C1Cl	REAL300017485790	0	29	-1.0	-60.07	295.09	3.71	-56.36
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N	REAL300017485791	0	32	-1.0	-72.03	317.08	5.75	-66.28
N#CCCN(CC(=O)[O-])S(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017485792	0	41	-1.0	-48.20	374.32	7.40	-40.80
CN(C)C1=CC=C(Br)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485793	0	37	-1.0	-52.37	333.73	5.48	-46.89
CC1=NN2C=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=NC2=C1Cl	REAL300017485794	0	34	-1.0	-46.82	336.15	4.87	-41.95
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485795	0	35	-1.0	-64.87	338.76	7.07	-57.80
CCC1=NN(C)C(CC)=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485796	0	41	-1.0	-44.62	346.82	5.36	-39.26
CCC1=NOC2=NC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C12	REAL300017485797	0	36	-1.0	-48.55	336.54	2.64	-45.91
CC1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC([N+](=O)[O-])=C1F	REAL300017485798	0	34	-1.0	-51.27	327.38	6.21	-45.06
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1	REAL300017485799	0	35	-1.0	-53.23	341.48	7.76	-45.47
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485800	0	35	-1.0	-64.94	328.43	6.63	-58.31
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017485801	0	32	-1.0	-68.69	294.54	3.97	-64.72
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017485802	0	32	-1.0	-58.88	331.39	6.69	-52.19
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O	REAL300017485803	0	37	-1.0	-74.58	350.67	3.15	-71.43
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017485804	0	28	-1.0	-40.04	292.43	3.82	-36.22
COC(=O)C1CCCCC1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485805	0	41	-1.0	-41.64	335.94	5.52	-36.12
COC(=O)C1(C2=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C2)CC1	REAL300017485806	0	42	-1.0	-56.66	372.67	7.51	-49.15
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CN2CCCCC2=N1	REAL300017485807	0	36	-1.0	-55.91	321.64	4.97	-50.94
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=C(Cl)C=C1C#N	REAL300017485808	0	33	-1.0	-60.82	333.00	6.37	-54.45
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017485809	0	35	-1.0	-52.01	342.97	2.93	-49.08
COC1=CC(Br)=C(F)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485810	0	33	-1.0	-53.29	326.05	5.51	-47.78
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017485811	0	38	-1.0	-65.87	341.49	8.68	-57.19
CCC1=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C(C(=O)OC)O1	REAL300017485812	0	38	-1.0	-45.34	339.01	4.73	-40.61
N#CCCN(CC(=O)[O-])S(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017485813	0	46	-1.0	-61.08	382.36	6.56	-54.52
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(C)=C1F	REAL300017485814	0	36	-1.0	-53.36	317.38	4.67	-48.69
N#CCCN(CC(=O)[O-])S(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017485815	0	49	-1.0	-48.55	386.31	6.35	-42.20
N#CCCN(CC(=O)[O-])S(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017485816	0	43	-1.0	-40.10	364.40	5.06	-35.04
N#CCCN(CC(=O)[O-])S(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017485817	0	40	-1.0	-63.05	372.88	5.66	-57.39
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485818	0	37	-1.0	-62.97	350.23	7.24	-55.73
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1(C#N)CCCCC1	REAL300017485819	0	39	-1.0	-68.81	329.24	5.79	-63.02
CC1(CS(=O)(=O)N(CCC#N)CC(=O)[O-])CCCCC1	REAL300017485820	0	41	-1.0	-50.14	319.90	6.16	-43.98
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017485821	0	38	-1.0	-43.73	327.92	6.10	-37.63
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017485822	0	32	-1.0	-51.84	308.43	3.56	-48.28
COC1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1F	REAL300017485823	0	33	-1.0	-42.88	310.97	4.31	-38.57
COCCOC1=CC=C(F)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485824	0	40	-1.0	-59.01	358.42	5.20	-53.81
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485825	0	43	-1.0	-60.80	386.32	6.23	-54.57
CC(C)C1=CC=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485826	0	38	-1.0	-51.38	324.68	6.73	-44.65
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017485827	0	43	-1.0	-58.98	384.87	8.38	-50.60
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(Br)C=C1F	REAL300017485828	0	29	-1.0	-50.90	312.97	5.95	-44.95
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C2O1	REAL300017485829	0	44	-1.0	-53.28	398.05	7.57	-45.71
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485830	0	41	-1.0	-58.68	359.60	6.92	-51.76
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017485831	0	29	-1.0	-56.35	309.97	6.13	-50.22
CC1=C(Cl)SC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485832	0	29	-1.0	-42.47	304.70	5.15	-37.32
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(F)=C1	REAL300017485833	0	33	-1.0	-48.70	300.36	4.02	-44.68
CC1=CC=C(C)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1[N+](=O)[O-]	REAL300017485834	0	37	-1.0	-52.71	324.06	7.72	-44.99
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017485835	0	35	-1.0	-56.70	335.41	6.67	-50.03
CC1=C([N+](=O)[O-])C(C)=C([N+](=O)[O-])C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485836	0	39	-1.0	-41.50	349.93	7.27	-34.23
COC(=O)NC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485837	0	37	-1.0	-59.04	341.57	3.12	-55.92
CN(C)C1=CC=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485838	0	37	-1.0	-46.62	326.37	5.32	-41.30
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017485839	0	35	-1.0	-47.42	315.52	5.29	-42.13
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017485841	0	32	-1.0	-47.81	307.45	5.79	-42.02
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017485842	0	32	-1.0	-49.96	329.80	6.39	-43.57
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017485843	0	32	-1.0	-43.98	309.62	5.72	-38.26
CC1=CC(Br)=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485844	0	32	-1.0	-53.20	317.03	6.17	-47.03
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485845	0	40	-1.0	-56.45	349.39	3.70	-52.75
CSC1=CC=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485846	0	33	-1.0	-45.38	298.49	5.42	-39.96
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485847	0	40	-1.0	-56.05	352.45	4.46	-51.59
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017485848	0	41	-1.0	-44.45	362.46	4.38	-40.07
COC1=C(F)C=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017485849	0	35	-1.0	-49.89	337.80	5.71	-44.18
COC(=O)NC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017485850	0	39	-1.0	-42.24	365.95	4.28	-37.96
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017485851	0	40	-1.0	-55.09	374.14	6.74	-48.35
COC(=O)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(OC)=C1	REAL300017485852	0	39	-1.0	-45.27	347.24	5.84	-39.43
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485853	0	32	-1.0	-50.81	309.95	6.00	-44.81
CC1=CC(C)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017485854	0	37	-1.0	-49.43	329.72	6.77	-42.66
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017485855	0	37	-1.0	-54.13	336.89	6.17	-47.96
N#CCCN(CC(=O)[O-])S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017485856	0	35	-1.0	-70.12	314.13	1.21	-68.91
CN1C(=O)N(C)C2=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C21	REAL300017485857	0	39	-1.0	-45.65	355.49	5.86	-39.79
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017485858	0	34	-1.0	-60.19	322.59	5.06	-55.13
COC1=CC(F)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(F)=C1	REAL300017485859	0	33	-1.0	-46.08	312.94	4.50	-41.58
CCOC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(C)=C1	REAL300017485860	0	39	-1.0	-44.31	332.32	5.51	-38.80
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485861	0	37	-1.0	-54.97	351.86	1.10	-53.87
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485862	0	38	-1.0	-66.04	346.79	6.68	-59.36
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017485863	0	33	-1.0	-42.87	302.70	5.44	-37.43
CSC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485864	0	33	-1.0	-53.97	314.62	5.92	-48.05
CCCOC(=O)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485865	0	41	-1.0	-53.86	372.51	7.28	-46.58
CCC(=O)NC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485866	0	39	-1.0	-61.67	351.05	4.61	-57.06
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017485867	0	35	-1.0	-41.60	336.06	6.65	-34.95
CCN(CC1=CC=CC=C1)S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485868	0	40	-1.0	-58.51	341.87	6.55	-51.96
CCN1C=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])N=C1C	REAL300017485869	0	35	-1.0	-48.64	321.07	4.73	-43.91
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017485870	0	28	-1.0	-42.17	292.09	3.73	-38.44
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017485871	0	35	-1.0	-47.33	313.14	4.59	-42.74
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017485872	0	34	-1.0	-45.32	297.95	4.84	-40.48
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017485873	0	41	-1.0	-57.14	364.00	6.75	-50.39
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017485874	0	29	-1.0	-58.05	283.15	4.93	-53.12
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017485875	0	29	-1.0	-54.63	298.15	5.50	-49.13
CC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1C(F)(F)F	REAL300017485876	0	35	-1.0	-41.39	329.69	6.46	-34.93
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017485877	0	35	-1.0	-56.81	347.35	5.69	-51.12
CC1=NN(C)C2=NC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C12	REAL300017485878	0	37	-1.0	-45.96	341.54	4.66	-41.30
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017485879	0	32	-1.0	-61.59	324.55	6.27	-55.32
CC1=NOC2=NC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C12	REAL300017485880	0	33	-1.0	-44.19	315.04	1.92	-42.27
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017485881	0	38	-1.0	-56.65	355.96	7.73	-48.92
COCC1=CC=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485882	0	36	-1.0	-45.92	330.31	4.66	-41.26
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017485883	0	31	-1.0	-51.17	309.46	5.73	-45.44
COC(=O)C1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C(C(=O)OC)S1	REAL300017485884	0	38	-1.0	-55.34	367.79	5.79	-49.55
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485885	0	35	-1.0	-64.95	328.07	6.61	-58.34
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017485886	0	32	-1.0	-59.44	311.52	6.06	-53.38
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017485887	0	41	-1.0	-55.68	371.83	3.43	-52.25
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017485888	0	36	-1.0	-41.34	343.01	5.43	-35.91
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017485889	0	29	-1.0	-52.57	302.60	5.78	-46.79
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CN=C21	REAL300017485890	0	37	-1.0	-52.62	344.03	2.29	-50.33
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485891	0	34	-2.0	-105.76	314.51	5.88	-99.88
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017485892	0	31	-2.0	-115.56	319.96	5.97	-109.59
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017485893	0	38	-2.0	-95.41	359.33	4.04	-91.37
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485894	0	39	-2.0	-107.13	358.86	6.71	-100.42
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485895	0	38	-2.0	-104.93	349.70	6.18	-98.75
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1CC(=O)[O-]	REAL300017485896	0	38	-2.0	-126.82	354.18	5.62	-121.20
CC1=CC(C)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017485897	0	37	-2.0	-120.39	329.87	6.69	-113.70
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485898	0	35	-2.0	-106.96	320.08	3.93	-103.03
COC1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017485899	0	39	-2.0	-108.30	361.07	5.26	-103.04
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017485900	0	42	-2.0	-89.54	375.82	6.27	-83.27
CCOC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017485901	0	38	-2.0	-126.83	352.84	6.47	-120.36
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1	REAL300017485902	0	28	-2.0	-96.23	306.76	5.02	-91.21
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017485903	0	28	-2.0	-99.90	294.68	4.49	-95.41
CC1=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C(C(=O)[O-])O1	REAL300017485904	0	31	-2.0	-111.23	300.71	4.42	-106.81
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017485905	0	37	-2.0	-106.13	344.94	5.23	-100.90
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017485906	0	41	-2.0	-100.01	383.46	6.74	-93.27
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017485907	0	35	-2.0	-99.83	350.82	6.31	-93.52
CC1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017485908	0	38	-2.0	-99.90	354.87	6.47	-93.43
CC1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017485909	0	44	-2.0	-97.06	397.32	7.40	-89.66
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017485910	0	31	-2.0	-99.15	330.46	6.28	-92.87
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017485911	0	31	-2.0	-92.06	319.41	5.98	-86.08
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1	REAL300017485912	0	28	-2.0	-93.22	311.55	5.13	-88.09
CC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017485913	0	37	-2.0	-104.24	330.37	6.52	-97.72
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485914	0	34	-2.0	-99.31	320.34	6.30	-93.01
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017485915	0	31	-2.0	-96.27	324.07	6.06	-90.21
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017485916	0	31	-2.0	-95.60	309.18	5.51	-90.09
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017485917	0	31	-2.0	-98.82	304.10	5.49	-93.33
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017485918	0	31	-2.0	-106.55	308.22	5.53	-101.02
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485919	0	34	-2.0	-106.44	323.21	6.27	-100.17
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017485920	0	31	-2.0	-101.28	323.49	5.97	-95.31
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017485921	0	31	-2.0	-98.58	321.14	5.89	-92.69
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1F	REAL300017485922	0	34	-2.0	-99.52	319.57	5.92	-93.60
CCOC(=O)C1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1F	REAL300017485923	0	38	-1.0	-42.81	356.45	6.53	-36.28
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017485924	0	37	-1.0	-65.38	337.78	5.74	-59.64
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017485925	0	29	-1.0	-53.04	287.69	5.23	-47.81
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485926	0	48	-1.0	-69.54	397.15	8.53	-61.01
N#CCCN(CC(=O)[O-])S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017485927	0	32	-1.0	-45.82	323.91	6.54	-39.28
CC(=O)NC1=CC(F)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1Cl	REAL300017485929	0	36	-1.0	-57.40	346.98	4.38	-53.02
CC1CC2=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C2O1	REAL300017485930	0	37	-1.0	-53.75	331.39	5.50	-48.25
COC1=CC(Cl)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1Cl	REAL300017485931	0	33	-1.0	-54.40	333.43	5.43	-48.97
CCC1=CC=CC(CC)=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485932	0	41	-1.0	-41.52	325.55	7.55	-33.97
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485933	0	41	-1.0	-53.55	354.28	3.37	-50.18
COC(=O)C1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CS1	REAL300017485934	0	32	-1.0	-55.50	321.85	4.58	-50.92
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485935	0	38	-1.0	-63.83	359.09	7.55	-56.28
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017485936	0	40	-1.0	-45.59	380.66	8.28	-37.31
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017485937	0	35	-1.0	-46.20	341.72	5.62	-40.58
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017485938	0	35	-1.0	-56.46	357.67	6.14	-50.32
COC(=O)C1=CC=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1C	REAL300017485939	0	38	-1.0	-60.65	340.11	6.24	-54.41
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COC1=C(F)C=C(Br)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485941	0	33	-1.0	-49.59	327.31	5.66	-43.93
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485942	0	41	-1.0	-45.31	349.96	5.38	-39.93
CCOC(=O)N1CCC(S(=O)(=O)N(CCC#N)CC(=O)[O-])CC1	REAL300017485943	0	43	-1.0	-42.80	361.18	4.65	-38.15
CC1=NC(C2=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C2)=CO1	REAL300017485944	0	38	-1.0	-57.29	350.70	3.94	-53.35
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N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017485946	0	32	-1.0	-55.48	304.56	5.30	-50.18
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017485947	0	32	-1.0	-53.04	300.37	3.54	-49.50
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017485948	0	37	-1.0	-54.20	328.02	5.51	-48.69
COC1=CC=C(Cl)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485949	0	33	-1.0	-55.25	310.71	4.46	-50.79
COC(=O)C1=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C2=CC=CC=C2S1	REAL300017485950	0	38	-1.0	-47.68	357.18	7.53	-40.15
COC(=O)CC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1	REAL300017485951	0	38	-1.0	-60.27	351.39	6.33	-53.94
N#CCCN(CC(=O)[O-])S(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017485952	0	36	-1.0	-58.12	314.12	6.57	-51.55
N#CCCN(CC(=O)[O-])S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017485954	0	47	-1.0	-52.33	408.68	6.71	-45.62
N#CCCN(CC(=O)[O-])S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017485955	0	47	-1.0	-60.06	408.86	6.82	-53.24
N#CCCN(CC(=O)[O-])S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017485956	0	44	-1.0	-44.53	394.57	6.08	-38.45
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])S1	REAL300017485957	0	31	-1.0	-52.15	314.12	5.28	-46.87
CC(=O)N1CCC2=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C21	REAL300017485958	0	40	-1.0	-55.70	354.41	5.97	-49.73
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017485959	0	29	-1.0	-58.86	306.18	6.16	-52.70
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017485960	0	29	-1.0	-42.42	311.37	6.00	-36.42
COC1=CC(C)=CC(C)=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485961	0	39	-1.0	-56.20	331.92	6.38	-49.82
CC1=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C1C#N	REAL300017485962	0	33	-1.0	-41.76	315.23	5.84	-35.92
COC(=O)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1F	REAL300017485963	0	35	-1.0	-43.21	334.55	5.62	-37.59
COC1=CC=C(Cl)C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485964	0	33	-1.0	-56.77	315.79	5.36	-51.41
COC1=CC=C(C)C(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485965	0	36	-1.0	-55.99	312.41	4.64	-51.35
COC1=CC(C)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1Cl	REAL300017485967	0	36	-1.0	-55.15	336.51	5.57	-49.58
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])S1	REAL300017485968	0	35	-1.0	-51.96	348.69	5.66	-46.30
CC(=O)NC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1F	REAL300017485969	0	36	-1.0	-47.81	336.41	3.95	-43.86
COC1=CC(Cl)=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1OC	REAL300017485970	0	37	-1.0	-56.73	346.64	4.79	-51.94
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017485971	0	33	-1.0	-44.94	320.71	4.57	-40.37
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017485972	0	32	-1.0	-39.37	319.59	6.00	-33.37
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1C	REAL300017485973	0	40	-1.0	-50.22	367.11	1.90	-48.32
CCOC(=O)C1=CC2=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=CC=C2S1	REAL300017485974	0	41	-1.0	-44.06	389.88	7.97	-36.09
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C(Br)=C1	REAL300017485976	0	33	-1.0	-45.65	308.17	4.34	-41.31
CS(=O)(=O)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=N1	REAL300017485977	0	34	-1.0	-57.09	332.09	0.53	-56.56
CC1=CC2=C(C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-])OCO2	REAL300017485978	0	35	-1.0	-54.49	317.97	4.41	-50.08
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485979	0	35	-1.0	-55.39	320.27	6.14	-49.25
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017485980	0	29	-1.0	-40.19	296.80	5.68	-34.51
CC1=CC(F)=CC(C)=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485981	0	35	-1.0	-41.56	303.31	6.36	-35.20
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017485982	0	29	-1.0	-50.08	297.97	5.58	-44.50
COC1=CC2=C(C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-])OCC(=O)N2	REAL300017485983	0	39	-1.0	-58.67	349.70	2.07	-56.60
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017485984	0	30	-1.0	-60.31	297.43	3.44	-56.87
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017485985	0	29	-1.0	-56.75	297.46	5.48	-51.27
COC(=O)C1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1OC	REAL300017485986	0	39	-1.0	-45.86	357.33	5.65	-40.21
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017485987	0	33	-1.0	-57.67	325.57	2.18	-55.49
CCOC1=CC=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C1	REAL300017485988	0	36	-1.0	-48.70	326.62	5.15	-43.55
CC1(C)CC2=CC=CC(S(=O)(=O)N(CCC#N)CC(=O)[O-])=C2O1	REAL300017485989	0	40	-1.0	-48.59	349.58	6.30	-42.29
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017485990	0	33	-1.0	-39.23	331.92	6.11	-33.12
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017485991	0	31	-2.0	-96.86	322.80	6.18	-90.68
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N(CCC#N)CC(=O)[O-]	REAL300017485992	0	35	-2.0	-107.05	327.39	5.40	-101.65
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017485993	0	32	-2.0	-121.21	312.50	3.54	-117.67
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017485994	0	35	-2.0	-99.81	334.32	6.75	-93.06
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017485995	0	31	-2.0	-96.96	309.63	5.62	-91.34
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017485996	0	37	-2.0	-98.64	346.45	7.04	-91.60
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017485997	0	31	-2.0	-100.44	305.25	5.44	-95.00
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017485998	0	34	-2.0	-100.19	325.05	6.23	-93.96
COC1=CC=C(S(=O)(=O)N(CCC#N)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017485999	0	35	-2.0	-108.65	331.02	5.56	-103.09
N#CCCN(CC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017486000	0	35	-2.0	-98.27	333.95	5.73	-92.54
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC=C(C)C(F)=C1	REAL300017544029	0	37	-1.0	-59.23	312.02	6.90	-52.33
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=C(C)C([N+](=O)[O-])=C1	REAL300017544030	0	36	-1.0	-39.89	330.53	6.37	-33.52
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=C(F)C(C(=O)OC)=C1	REAL300017544031	0	37	-1.0	-42.12	331.55	5.33	-36.79
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017544032	0	43	-1.0	-45.93	350.70	6.09	-39.84
CCN(C(C)C(=O)[O-])S(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017544033	0	49	-1.0	-42.64	353.02	6.26	-36.38
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=CC=C(C)N=C21	REAL300017544034	0	39	-1.0	-51.28	316.33	5.86	-45.42
CCN(C(C)C(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017544035	0	39	-1.0	-63.85	331.89	6.99	-56.86
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017544036	0	42	-1.0	-50.93	340.81	3.15	-47.78
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OCCCOC	REAL300017544037	0	45	-1.0	-43.47	375.70	5.38	-38.09
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017544038	0	32	-1.0	-39.44	306.21	5.22	-34.22
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL300017544039	0	34	-1.0	-53.28	295.12	6.43	-46.85
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017544040	0	37	-1.0	-56.57	311.78	5.59	-50.98
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C2=NC(C)=CS2)C=C1	REAL300017544041	0	40	-1.0	-45.26	352.16	6.06	-39.20
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F	REAL300017544042	0	37	-1.0	-42.32	330.93	5.84	-36.48
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1F	REAL300017544043	0	40	-1.0	-50.69	336.32	6.00	-44.69
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC=CC(Br)=C1C	REAL300017544044	0	37	-1.0	-58.75	317.73	7.36	-51.39
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017544045	0	34	-1.0	-59.45	310.03	6.12	-53.33
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017544046	0	31	-1.0	-40.44	303.13	5.64	-34.80
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=CC(C(N)=O)=C1	REAL300017544047	0	38	-1.0	-50.53	321.86	2.02	-48.51
CCCCCCCCOC1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C1	REAL300017544048	0	56	-1.0	-50.93	443.19	9.41	-41.52
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(C)(C)C(=O)OC)C=C1	REAL300017544049	0	46	-1.0	-54.04	372.71	6.83	-47.21
CCCOC1=CC=C(Br)C=C1S(=O)(=O)N(CC)C(C)C(=O)[O-]	REAL300017544050	0	41	-1.0	-40.65	346.58	6.42	-34.23
CCN(C(C)C(=O)[O-])S(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017544051	0	37	-1.0	-54.94	314.31	6.08	-48.86
CCN(C(C)C(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1F	REAL300017544052	0	37	-1.0	-59.96	317.23	6.42	-53.54
CCN(C(C)C(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017544053	0	37	-1.0	-55.92	322.33	6.41	-49.51
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=C(F)C=C1OC	REAL300017544054	0	35	-1.0	-38.19	314.56	4.91	-33.28
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1OC)CCCNC2=O	REAL300017544055	0	46	-1.0	-47.39	363.65	3.34	-44.05
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(CCN(C(C)=O)C2)S1	REAL300017544056	0	42	-1.0	-53.68	354.01	5.08	-48.60
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)C2=CC(C#N)=CC=C2S1	REAL300017544057	0	38	-1.0	-46.11	338.55	7.70	-38.41
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(N)=O)=C(Br)C=C1F	REAL300017544058	0	35	-1.0	-44.60	316.51	1.74	-42.86
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017544059	0	34	-1.0	-58.67	313.28	6.23	-52.44
CCC(C)OC1=CC=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=C1	REAL300017544060	0	44	-1.0	-57.06	350.29	7.01	-50.05
CCN(C(C)C(=O)[O-])S(=O)(=O)CC(C)CC(F)(F)F	REAL300017544061	0	36	-1.0	-60.29	296.48	5.65	-54.64
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017544062	0	38	-1.0	-52.09	322.19	6.20	-45.89
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C2=NC(C)=CO2)=CC=C1C	REAL300017544063	0	43	-1.0	-43.69	352.97	4.16	-39.53
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(F)C=C1OC	REAL300017544064	0	35	-1.0	-44.43	290.42	4.80	-39.63
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=C(C(=O)OC)O1	REAL300017544065	0	37	-1.0	-49.98	320.80	3.89	-46.09
CCC1=NC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=CN1CC1CC1	REAL300017544066	0	44	-1.0	-55.73	359.39	6.29	-49.44
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2CN(C(C)=O)CC2=C1	REAL300017544067	0	42	-1.0	-53.21	349.37	5.06	-48.15
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017544068	0	34	-1.0	-53.95	301.64	4.91	-49.04
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017544069	0	34	-1.0	-67.36	310.43	5.14	-62.22
CCCOC1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C1C(C)C	REAL300017544070	0	50	-1.0	-56.10	392.12	8.41	-47.69
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C)C([N+](=O)[O-])=C1C	REAL300017544071	0	39	-1.0	-45.43	320.15	6.53	-38.90
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C2CC2)C=NN1C	REAL300017544072	0	38	-1.0	-54.57	309.98	4.51	-50.06
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017544073	0	44	-1.0	-49.43	361.44	6.74	-42.69
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017544074	0	45	-1.0	-44.24	382.56	7.88	-36.36
CCN(C(C)C(=O)[O-])S(=O)(=O)CC(OC)C1=CC=C(F)C=C1	REAL300017544075	0	41	-1.0	-58.21	343.35	6.57	-51.64
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017544076	0	43	-1.0	-53.99	346.79	5.94	-48.05
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)OC)C(Cl)=C1	REAL300017544077	0	39	-1.0	-50.51	344.19	3.37	-47.14
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=C(C(=O)OC)C=CC=C12	REAL300017544078	0	43	-1.0	-43.17	343.90	6.97	-36.20
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)OC)C(C)=C1	REAL300017544079	0	42	-1.0	-60.65	345.03	4.46	-56.19
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1(C(F)F)CCCC1	REAL300017544080	0	40	-1.0	-41.32	313.08	5.72	-35.60
CCOC1(CS(=O)(=O)N(CC)C(C)C(=O)[O-])CCOCC1	REAL300017544081	0	45	-1.0	-59.19	341.98	3.27	-55.92
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F	REAL300017544082	0	37	-1.0	-42.50	320.61	5.40	-37.10
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1Cl)N(C(C)=O)CC2	REAL300017544083	0	42	-1.0	-56.74	350.19	6.08	-50.66
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(F)(F)F)=NN1C	REAL300017544084	0	34	-1.0	-48.87	300.52	4.08	-44.79
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017544085	0	42	-1.0	-58.77	360.75	9.43	-49.34
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=C(Br)C=C1C	REAL300017544086	0	34	-1.0	-38.00	296.84	5.40	-32.60
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C)=C1Br	REAL300017544087	0	34	-1.0	-46.51	289.75	5.45	-41.06
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1C(=O)OC	REAL300017544088	0	37	-1.0	-45.72	319.25	5.46	-40.26
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017544089	0	39	-1.0	-51.31	321.70	2.35	-48.96
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(OC)=C1	REAL300017544090	0	35	-1.0	-44.01	315.91	4.43	-39.58
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C(OC)=C1	REAL300017544091	0	37	-1.0	-48.57	318.36	5.23	-43.34
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C	REAL300017544092	0	37	-1.0	-39.39	308.51	5.92	-33.47
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(CCOC)N=C1	REAL300017544093	0	38	-1.0	-58.36	327.05	2.36	-56.00
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)N(CC2CC2)N=C1C	REAL300017544094	0	44	-1.0	-48.51	354.17	5.95	-42.56
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017544095	0	38	-1.0	-56.02	326.67	4.98	-51.04
CCCCCCCCN1N=C(C)C(S(=O)(=O)N(CC)C(C)C(=O)[O-])=C1C	REAL300017544096	0	58	-1.0	-44.69	453.25	9.22	-35.47
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(NS(=O)(=O)C(C)C)C(F)=C1	REAL300017544097	0	45	-1.0	-42.62	376.08	2.43	-40.19
CCN(C(C)C(=O)[O-])S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017544098	0	39	-1.0	-57.83	336.12	6.68	-51.15
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017544099	0	31	-1.0	-39.56	292.09	5.19	-34.37
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017544100	0	34	-1.0	-41.51	300.35	5.35	-36.16
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017544101	0	38	-1.0	-68.87	324.49	2.32	-66.55
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)OC(=O)N2CC	REAL300017544102	0	40	-1.0	-43.86	341.86	5.55	-38.31
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(Br)=C1C	REAL300017544103	0	34	-1.0	-43.07	287.99	5.46	-37.61
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC=C1COC	REAL300017544104	0	38	-1.0	-50.14	302.19	4.26	-45.88
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(OC)=C1	REAL300017544105	0	35	-1.0	-42.64	315.00	4.49	-38.15
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1	REAL300017544106	0	34	-1.0	-47.80	330.13	1.57	-46.23
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017544107	0	34	-1.0	-54.88	307.62	3.67	-51.21
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1	REAL300017544108	0	42	-1.0	-51.00	341.13	5.86	-45.14
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1	REAL300017544109	0	39	-1.0	-43.60	344.63	1.35	-42.25
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(CCNS(=O)(=O)CC)S1	REAL300017544110	0	45	-1.0	-63.20	396.88	3.05	-60.15
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(NS(=O)(=O)CC)C=C1OC	REAL300017544111	0	46	-1.0	-55.00	378.48	2.37	-52.63
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(CCNC(=O)C(C)(C)C)S1	REAL300017544112	0	50	-1.0	-64.72	415.00	6.34	-58.38
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C1F	REAL300017544113	0	45	-1.0	-43.00	387.59	3.03	-39.97
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCCC1	REAL300017544114	0	46	-1.0	-58.05	356.19	5.42	-52.63
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(NS(=O)(=O)CC)C(F)=C1	REAL300017544115	0	42	-1.0	-42.83	366.10	2.24	-40.59
CCC(=O)NCC1=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=CC=C1OC	REAL300017544116	0	48	-1.0	-61.75	391.53	4.51	-57.24
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(OC)=CC=C1Br	REAL300017544117	0	35	-1.0	-43.36	298.96	4.09	-39.27
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017544118	0	46	-1.0	-48.04	379.68	5.02	-43.02
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(S(=O)(=O)CC)=C1	REAL300017544119	0	40	-1.0	-52.24	347.25	2.94	-49.30
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017544120	0	33	-1.0	-48.36	311.55	4.46	-43.90
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(C(C)=O)=C1	REAL300017544121	0	36	-1.0	-48.58	319.62	5.50	-43.08
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(C)=O)=CC=C1Cl	REAL300017544122	0	36	-1.0	-49.55	304.66	5.05	-44.50
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(C#N)=C1	REAL300017544123	0	32	-1.0	-42.27	301.90	5.46	-36.81
CCOC1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C1Br	REAL300017544124	0	38	-1.0	-42.83	336.85	5.42	-37.41
CCN(C(C)C(=O)[O-])S(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017544125	0	45	-1.0	-59.72	379.88	3.93	-55.79
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017544126	0	34	-1.0	-58.44	297.03	5.30	-53.14
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N(CC)C(C)C(=O)[O-])=C1	REAL300017544127	0	44	-1.0	-50.16	370.87	6.30	-43.86
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Cl)C=C(F)C=C1Br	REAL300017544128	0	31	-1.0	-47.66	290.75	5.84	-41.82
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=C(OC)C(C)=C1	REAL300017544129	0	41	-1.0	-46.13	338.68	5.39	-40.74
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCCC(C)C)C=C1	REAL300017544130	0	47	-1.0	-50.82	374.23	6.76	-44.06
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017544131	0	45	-1.0	-56.66	362.55	7.19	-49.47
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCC(C)C)C=C1	REAL300017544132	0	44	-1.0	-50.98	355.26	6.15	-44.83
CCCOC1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C1	REAL300017544133	0	41	-1.0	-51.07	335.69	5.51	-45.56
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(Cl)=C1	REAL300017544134	0	35	-1.0	-42.89	310.60	4.38	-38.51
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017544135	0	35	-1.0	-44.86	320.36	4.65	-40.21
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL300017544136	0	38	-1.0	-57.06	316.52	4.73	-52.33
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC(C)C)C(C)=C1	REAL300017544137	0	44	-1.0	-56.62	357.08	6.62	-50.00
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC)C=C1C	REAL300017544138	0	38	-1.0	-53.19	300.29	4.48	-48.71
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCCOC)C=C1	REAL300017544139	0	42	-1.0	-52.98	347.28	3.92	-49.06
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCCOC)C(C)=C1	REAL300017544140	0	45	-1.0	-58.17	365.71	5.60	-52.57
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=C1	REAL300017544141	0	42	-1.0	-62.51	351.41	5.03	-57.48
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017544142	0	46	-1.0	-56.25	366.93	4.82	-51.43
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL300017544143	0	41	-1.0	-65.89	330.51	5.03	-60.86
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C)C=C1Br	REAL300017544144	0	34	-1.0	-50.32	294.86	5.75	-44.57
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl	REAL300017544145	0	37	-1.0	-47.73	328.70	2.27	-45.46
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1C(=O)OC	REAL300017544146	0	37	-1.0	-66.91	316.68	7.15	-59.76
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL300017544147	0	32	-1.0	-48.30	299.04	5.30	-43.00
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Br)C=C1C	REAL300017544148	0	34	-1.0	-50.31	291.83	5.80	-44.51
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C([N+](=O)[O-])C=CC(C)=C1C	REAL300017544149	0	39	-1.0	-41.51	296.63	6.56	-34.95
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CC=C1Cl	REAL300017544150	0	37	-1.0	-45.19	318.22	5.30	-39.89
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1C	REAL300017544151	0	40	-1.0	-47.67	335.73	2.57	-45.10
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F	REAL300017544152	0	35	-1.0	-54.91	304.16	6.15	-48.76
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(C#N)=C1	REAL300017544153	0	32	-1.0	-39.24	302.16	5.38	-33.86
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C1	REAL300017544154	0	47	-1.0	-52.39	374.26	6.18	-46.21
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017544155	0	43	-1.0	-53.56	372.68	2.45	-51.11
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(S(=O)(=O)NC)C=C1	REAL300017544156	0	39	-1.0	-54.09	338.92	0.59	-53.50
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(CCNC(C)=O)S1	REAL300017544157	0	41	-1.0	-65.30	355.97	4.30	-61.00
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)O1	REAL300017544158	0	34	-1.0	-43.43	305.46	3.39	-40.04
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017544159	0	33	-1.0	-66.09	292.69	6.63	-59.46
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017544160	0	34	-1.0	-54.68	319.86	6.25	-48.43
CCOC(=O)C1=C(C)C(S(=O)(=O)N(CC)C(C)C(=O)[O-])=C(C)N1	REAL300017544161	0	44	-1.0	-51.27	355.92	5.05	-46.22
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017544162	0	31	-1.0	-54.90	279.01	5.40	-49.50
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C2=CSC(C)=N2)S1	REAL300017544163	0	37	-1.0	-56.11	339.59	5.91	-50.20
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017544164	0	51	-1.0	-50.50	396.88	8.04	-42.46
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017544165	0	41	-1.0	-60.58	357.92	4.94	-55.64
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CC=C1C	REAL300017544166	0	40	-1.0	-42.54	325.43	5.47	-37.07
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017544167	0	33	-1.0	-60.67	291.74	6.57	-54.10
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(OC)=C(OC)C=C1F	REAL300017544168	0	39	-1.0	-46.10	324.44	3.53	-42.57
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(OC)=C(OC)C=C1C	REAL300017544169	0	42	-1.0	-43.74	328.47	3.95	-39.79
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017544170	0	33	-1.0	-51.27	304.44	6.72	-44.55
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=CC2=CC=CN=C21	REAL300017544171	0	39	-1.0	-53.80	316.81	6.62	-47.18
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017544172	0	34	-1.0	-52.62	301.41	5.48	-47.14
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL300017544173	0	36	-1.0	-57.61	301.76	1.41	-56.20
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1C	REAL300017544174	0	34	-1.0	-50.48	287.26	5.69	-44.79
CCOC(=O)C1CCCN1S(=O)(=O)N(CC)C(C)C(=O)[O-]	REAL300017544175	0	42	-1.0	-45.80	343.88	5.07	-40.73
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(C)C(C(=O)NC)=C1	REAL300017544176	0	39	-1.0	-58.03	324.21	2.95	-55.08
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)C=C(OC)C=C1C	REAL300017544177	0	41	-1.0	-55.56	316.84	5.74	-49.82
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017544178	0	39	-1.0	-44.86	331.59	4.03	-40.83
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC=C(C(=O)OC)C=C1	REAL300017544179	0	40	-1.0	-60.20	342.95	5.93	-54.27
CCN(C(C)C(=O)[O-])S(=O)(=O)N1CCC(C(=O)OC)CC1	REAL300017544180	0	42	-1.0	-47.75	336.38	4.32	-43.43
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017544181	0	42	-1.0	-54.04	338.37	4.62	-49.42
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC=CC(C(=O)OC)=C1	REAL300017544182	0	40	-1.0	-66.61	340.62	6.88	-59.73
CCOC(=O)C1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])O1	REAL300017544183	0	37	-1.0	-43.42	327.33	4.31	-39.11
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCCC(=O)OC)C=C1	REAL300017544184	0	44	-1.0	-53.99	369.12	5.51	-48.48
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=C(OC)C=C1C	REAL300017544185	0	41	-1.0	-59.31	319.91	6.10	-53.21
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017544186	0	35	-1.0	-55.11	303.43	4.87	-50.24
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017544187	0	34	-1.0	-63.71	294.01	6.74	-56.97
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017544188	0	33	-1.0	-60.30	296.31	6.67	-53.63
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)C=CC=C1[N+](=O)[O-]	REAL300017544189	0	36	-1.0	-74.50	289.95	6.81	-67.69
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017544190	0	33	-1.0	-44.37	301.34	5.76	-38.61
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Br)C=CS1	REAL300017544191	0	28	-1.0	-52.41	269.47	3.95	-48.46
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017544192	0	35	-1.0	-50.42	292.44	4.59	-45.83
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)C=CC2=NC=CC=C21	REAL300017544193	0	39	-1.0	-52.89	305.29	5.48	-47.41
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017544194	0	33	-1.0	-56.59	297.59	3.81	-52.78
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017544195	0	39	-1.0	-49.61	326.47	3.70	-45.91
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017544196	0	30	-1.0	-40.67	288.27	3.56	-37.11
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017544197	0	33	-1.0	-37.31	289.82	5.38	-31.93
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017544198	0	33	-1.0	-45.86	306.71	5.56	-40.30
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N(CC)C(C)C(=O)[O-]	REAL300017544199	0	40	-1.0	-52.42	343.42	3.10	-49.32
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(CC)N=C1[N+](=O)[O-]	REAL300017544200	0	36	-1.0	-52.28	306.67	5.25	-47.03
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017544201	0	33	-1.0	-44.15	294.10	5.67	-38.48
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017544202	0	33	-1.0	-47.69	298.28	5.35	-42.34
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017544203	0	38	-1.0	-52.34	333.23	5.11	-47.23
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017544204	0	33	-1.0	-67.33	294.63	7.26	-60.07
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017544205	0	45	-1.0	-51.97	373.56	7.70	-44.27
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F	REAL300017544206	0	39	-1.0	-47.68	335.00	1.39	-46.29
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F	REAL300017544206	1	38	-2.0	-102.40	331.88	1.50	-100.90
CCC(=O)C1=CC=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=C1	REAL300017544207	0	39	-1.0	-62.78	322.72	6.61	-56.17
CCOC(=O)N1CCN(S(=O)(=O)N(CC)C(C)C(=O)[O-])CC1	REAL300017544208	0	44	-1.0	-52.74	345.23	3.08	-49.66
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(OC)C=CC2=NC(Cl)=CC=C21	REAL300017544209	0	40	-1.0	-53.85	334.37	5.36	-48.49
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017544210	0	41	-1.0	-60.14	353.27	6.31	-53.83
CCN(C(C)C(=O)[O-])S(=O)(=O)N(CCC(C)C)CCC(C)C	REAL300017544211	0	53	-1.0	-58.33	406.20	7.70	-50.63
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CC=C1Br	REAL300017544212	0	37	-1.0	-44.27	321.55	5.37	-38.90
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1	REAL300017544213	0	39	-1.0	-57.11	339.25	1.06	-56.05
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCCC2)=C1	REAL300017544214	0	46	-1.0	-57.55	384.77	3.62	-53.93
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1	REAL300017544215	0	37	-1.0	-65.97	332.82	2.57	-63.40
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(C(=O)OC)=C1	REAL300017544216	0	37	-1.0	-41.99	336.98	5.71	-36.28
CCOC1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C2=CC=CC=C12	REAL300017544217	0	44	-1.0	-44.64	343.32	6.76	-37.88
CCOC1=CC=C(C)C=C1S(=O)(=O)N(CC)C(C)C(=O)[O-]	REAL300017544218	0	41	-1.0	-44.15	323.70	5.61	-38.54
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017544219	0	36	-1.0	-64.97	307.92	5.51	-59.46
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017544220	0	38	-1.0	-56.56	327.86	5.87	-50.69
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017544221	0	33	-1.0	-57.70	312.12	6.16	-51.54
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL300017544222	0	32	-1.0	-54.90	277.62	4.59	-50.31
CCOCCOC1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C1	REAL300017544223	0	45	-1.0	-53.48	369.67	4.94	-48.54
CCCCCOC1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C1	REAL300017544224	0	47	-1.0	-50.87	378.16	7.02	-43.85
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017544225	0	33	-1.0	-63.18	297.33	7.02	-56.16
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(F)C(C(=O)OC)=C1	REAL300017544226	0	37	-1.0	-42.74	325.26	5.26	-37.48
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=C(Cl)C=C1Cl	REAL300017544227	0	37	-1.0	-39.17	339.06	5.89	-33.28
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CC=C1OC	REAL300017544228	0	41	-1.0	-44.57	342.13	4.92	-39.65
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(CC(=O)OC)S1	REAL300017544229	0	37	-1.0	-62.32	329.53	5.97	-56.35
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CS1	REAL300017544230	0	34	-1.0	-55.43	308.08	5.02	-50.41
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1C	REAL300017544231	0	43	-1.0	-55.06	342.71	6.39	-48.67
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(C(=O)OC)=C1	REAL300017544232	0	37	-1.0	-42.13	333.24	5.62	-36.51
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C)C(C(=O)OC)=C1	REAL300017544233	0	40	-1.0	-46.70	335.90	5.70	-41.00
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CC=C1F	REAL300017544234	0	37	-1.0	-45.89	320.46	4.97	-40.92
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017544235	0	41	-1.0	-46.05	318.94	7.17	-38.88
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017544236	0	37	-1.0	-55.78	311.06	6.31	-49.47
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=CC(Br)=C1	REAL300017544237	0	30	-1.0	-52.35	284.05	3.83	-48.52
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017544238	0	35	-1.0	-48.40	318.70	5.89	-42.51
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017544239	0	36	-1.0	-48.77	313.01	-0.11	-48.88
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2N=C(C(C)(C)C)SC2=C1	REAL300017544240	0	45	-1.0	-50.54	375.89	6.44	-44.10
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1(CC(=O)OC)CC1	REAL300017544241	0	40	-1.0	-47.23	330.32	5.13	-42.10
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Cl)N=C1C(=O)OC	REAL300017544242	0	36	-1.0	-58.55	313.55	4.58	-53.97
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL300017544243	0	34	-1.0	-43.97	292.49	5.02	-38.95
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=C(C)C=C1OC	REAL300017544244	0	38	-1.0	-41.74	327.01	5.43	-36.31
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C=NN2C(C)C	REAL300017544245	0	43	-1.0	-52.17	354.38	6.15	-46.02
CCCCCCN1C=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C(=O)NC1=O	REAL300017544246	0	49	-1.0	-55.13	399.65	5.43	-49.70
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(N2C=C(C)C=N2)C(F)=C1	REAL300017544247	0	41	-1.0	-56.05	346.92	6.46	-49.59
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(OC)C=C(C(=O)OC)S1	REAL300017544248	0	38	-1.0	-42.96	339.73	3.67	-39.29
CCN(C(C)C(=O)[O-])S(=O)(=O)CCNS(=O)(=O)CC	REAL300017544249	0	38	-1.0	-60.57	326.50	-0.75	-61.32
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL300017544250	0	34	-1.0	-43.18	292.49	5.03	-38.15
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1Cl	REAL300017544251	0	36	-1.0	-39.90	317.56	6.03	-33.87
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Br)O1	REAL300017544252	0	28	-1.0	-41.78	269.49	3.24	-38.54
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)C2=CC(F)=CC=C2O1	REAL300017544253	0	37	-1.0	-57.88	317.03	5.89	-51.99
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017544254	0	28	-1.0	-38.74	283.84	4.52	-34.22
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017544255	0	34	-1.0	-55.07	312.62	6.25	-48.82
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017544256	0	34	-1.0	-54.77	322.93	6.69	-48.08
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)SC2=CC=C(Cl)C=C21	REAL300017544257	0	37	-1.0	-41.47	323.37	7.29	-34.18
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CSC2=CC=C(Cl)C=C21	REAL300017544258	0	34	-1.0	-46.34	311.18	6.19	-40.15
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017544259	0	37	-1.0	-49.21	303.71	7.21	-42.00
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017544260	0	37	-1.0	-47.70	309.83	6.99	-40.71
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(C)C(C(=O)NCC(F)(F)F)=C1	REAL300017544261	0	42	-1.0	-58.17	365.02	4.25	-53.92
CCOC(=O)C1=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=CN1C	REAL300017544262	0	41	-1.0	-62.35	344.30	6.38	-55.97
CCOC(=O)C1CC2=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=CC=C2O1	REAL300017544263	0	45	-1.0	-48.86	378.60	6.75	-42.11
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1	REAL300017544264	0	37	-1.0	-54.89	327.95	2.03	-52.86
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O	REAL300017544265	0	40	-1.0	-67.76	340.96	4.74	-63.02
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCC2=NC=NN2C)C=C1	REAL300017544266	0	44	-1.0	-56.62	368.84	5.95	-50.67
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)C2=C(F)C=CC=C2S1	REAL300017544267	0	37	-1.0	-53.57	316.68	6.42	-47.15
CCN(C(C)C(=O)[O-])S(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017544268	0	42	-1.0	-60.00	362.13	1.50	-58.50
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(F)C=C(C#N)C=C1F	REAL300017544269	0	32	-1.0	-51.28	292.61	5.27	-46.01
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL300017544270	0	42	-1.0	-51.39	337.45	5.13	-46.26
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=C(Cl)C=C1C	REAL300017544271	0	36	-1.0	-36.81	307.84	5.89	-30.92
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(SC)C(Cl)=C1	REAL300017544272	0	35	-1.0	-42.59	321.13	6.05	-36.54
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N	REAL300017544273	0	34	-1.0	-63.41	294.34	4.99	-58.42
CCN(C(C)C(=O)[O-])S(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017544274	0	43	-1.0	-57.19	362.62	7.97	-49.22
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(N(C)C)=CC=C1Br	REAL300017544275	0	39	-1.0	-44.26	321.94	5.20	-39.06
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN2N=C(C)C(Cl)=C2N=C1	REAL300017544276	0	36	-1.0	-53.34	327.66	4.69	-48.65
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1C(=O)OC	REAL300017544277	0	37	-1.0	-60.70	317.85	6.52	-54.18
CCC1=NN(C)C(CC)=C1S(=O)(=O)N(CC)C(C)C(=O)[O-]	REAL300017544278	0	43	-1.0	-49.20	335.46	4.92	-44.28
CCC1=NOC2=NC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C12	REAL300017544279	0	38	-1.0	-42.75	326.30	2.22	-40.53
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=C(F)C([N+](=O)[O-])=C1	REAL300017544280	0	36	-1.0	-50.25	316.72	5.92	-44.33
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1	REAL300017544281	0	37	-1.0	-55.26	327.75	8.22	-47.04
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(F)C=C1C(=O)OC	REAL300017544282	0	37	-1.0	-60.47	309.40	6.11	-54.36
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017544283	0	34	-1.0	-74.81	286.06	4.72	-70.09
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017544284	0	34	-1.0	-40.59	322.52	6.40	-34.19
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC)C=C1[N-]S(=O)(=O)CC	REAL300017544285	0	45	-2.0	-110.92	375.12	2.22	-108.70
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC)C=C1NS(=O)(=O)CC	REAL300017544285	1	46	-1.0	-54.67	375.52	1.98	-52.69
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O	REAL300017544286	0	39	-1.0	-51.74	333.98	2.75	-48.99
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017544287	0	30	-1.0	-44.78	281.73	3.60	-41.18
CCN(C(C)C(=O)[O-])S(=O)(=O)C1CCCCC1C(=O)OC	REAL300017544288	0	43	-1.0	-44.95	330.24	5.91	-39.04
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C2(C(=O)OC)CC2)C=C1	REAL300017544289	0	44	-1.0	-58.52	358.00	7.96	-50.56
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN2CCCCC2=N1	REAL300017544290	0	38	-1.0	-51.13	311.70	4.64	-46.49
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC=C(Cl)C=C1C#N	REAL300017544291	0	35	-1.0	-49.14	323.64	5.99	-43.15
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017544292	0	37	-1.0	-48.44	332.27	2.70	-45.74
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=C(Br)C=C1OC	REAL300017544293	0	35	-1.0	-38.27	314.50	4.92	-33.35
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017544294	0	40	-1.0	-61.97	327.49	7.94	-54.03
CCC1=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C(C(=O)OC)O1	REAL300017544295	0	40	-1.0	-56.59	334.70	5.65	-50.94
CCN(C(C)C(=O)[O-])S(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017544296	0	48	-1.0	-57.60	373.79	6.29	-51.31
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(F)=C1C	REAL300017544297	0	38	-1.0	-43.30	305.06	4.18	-39.12
CCN(C(C)C(=O)[O-])S(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017544298	0	51	-1.0	-48.78	385.07	6.28	-42.50
CCN(C(C)C(=O)[O-])S(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017544299	0	45	-1.0	-61.74	352.28	5.60	-56.14
CCN(C(C)C(=O)[O-])S(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017544300	0	42	-1.0	-59.87	355.10	5.95	-53.92
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C(=O)OC	REAL300017544301	0	39	-1.0	-57.39	329.31	6.68	-50.71
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1(C#N)CCCCC1	REAL300017544302	0	41	-1.0	-67.71	319.40	5.43	-62.28
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017544303	0	40	-1.0	-58.60	326.16	6.08	-52.52
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCOC1	REAL300017544304	0	46	-1.0	-42.16	375.57	5.61	-36.55
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017544305	0	34	-1.0	-61.35	305.22	3.64	-57.71
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(F)C(OC)=C1	REAL300017544306	0	35	-1.0	-42.65	300.81	3.90	-38.75
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1OCCOC	REAL300017544307	0	42	-1.0	-46.40	345.86	4.75	-41.65
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OC(C)COC	REAL300017544308	0	45	-1.0	-41.67	368.62	5.54	-36.13
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017544309	0	45	-1.0	-41.46	369.27	7.65	-33.81
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(Br)C=C1F	REAL300017544310	0	31	-1.0	-40.13	300.05	5.33	-34.80
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=CC=C2O1	REAL300017544311	0	46	-1.0	-55.18	390.48	7.41	-47.77
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N(CC)C(C)C(=O)[O-])=C1	REAL300017544312	0	43	-1.0	-42.87	351.59	6.64	-36.23
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017544313	0	31	-1.0	-42.12	290.10	5.36	-36.76
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=C(Cl)S1	REAL300017544314	0	31	-1.0	-46.85	292.65	4.82	-42.03
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC)C=C1F	REAL300017544315	0	35	-1.0	-43.50	291.09	4.01	-39.49
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)C=CC(C)=C1[N+](=O)[O-]	REAL300017544316	0	39	-1.0	-55.94	315.76	7.37	-48.57
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017544317	0	37	-1.0	-53.74	323.85	6.28	-47.46
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C([N+](=O)[O-])=C1C	REAL300017544318	0	41	-1.0	-44.50	341.58	7.16	-37.34
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)OC)C=C1	REAL300017544319	0	39	-1.0	-53.51	329.43	2.68	-50.83
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(N(C)C)=C1	REAL300017544320	0	39	-1.0	-57.99	310.81	5.70	-52.29
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017544321	0	37	-1.0	-56.69	305.33	5.83	-50.86
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017544323	0	34	-1.0	-55.81	291.86	6.19	-49.62
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017544324	0	34	-1.0	-41.97	315.25	5.95	-36.02
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017544325	0	34	-1.0	-38.96	300.01	5.73	-33.23
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=CC(Br)=C1	REAL300017544326	0	34	-1.0	-42.46	307.82	5.79	-36.67
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(CC)C(C)C(=O)[O-]	REAL300017544327	0	42	-1.0	-61.08	334.32	3.18	-57.90
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC=C1SC	REAL300017544328	0	35	-1.0	-54.15	292.19	5.38	-48.77
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(NC(C)=O)C(Br)=C1	REAL300017544329	0	38	-1.0	-50.71	341.07	4.22	-46.49
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C	REAL300017544330	0	42	-1.0	-72.81	337.55	4.08	-68.73
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017544331	0	43	-1.0	-61.59	350.35	4.15	-57.44
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1	REAL300017544332	0	37	-1.0	-51.15	343.30	2.61	-48.54
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=C(OC)C([N+](=O)[O-])=C1	REAL300017544333	0	37	-1.0	-44.01	328.58	5.33	-38.68
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)OC)C([N+](=O)[O-])=C1	REAL300017544334	0	41	-1.0	-57.97	357.85	4.06	-53.91
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017544335	0	42	-1.0	-61.28	359.52	7.18	-54.10
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)C=C1OC	REAL300017544336	0	41	-1.0	-45.91	338.36	5.40	-40.51
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=C(F)C=C1C	REAL300017544337	0	34	-1.0	-37.97	296.86	5.41	-32.56
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C	REAL300017544338	0	39	-1.0	-54.47	313.23	7.26	-47.21
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017544339	0	39	-1.0	-65.81	325.19	6.72	-59.09
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCCS(=O)(=O)CC)C=C1	REAL300017544340	0	47	-1.0	-60.61	398.77	3.10	-57.51
CCN(C(C)C(=O)[O-])S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017544341	0	37	-1.0	-44.67	303.05	0.86	-43.81
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C	REAL300017544342	0	41	-1.0	-58.14	347.54	5.65	-52.49
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017544343	0	36	-1.0	-49.36	313.40	4.68	-44.68
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(F)C=C(OC)C=C1F	REAL300017544344	0	35	-1.0	-53.17	301.32	4.16	-49.01
CCOC1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C(C)=C1	REAL300017544345	0	41	-1.0	-53.76	322.85	5.44	-48.32
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(S(=O)(=O)NC)=C1	REAL300017544346	0	39	-1.0	-55.63	339.46	0.65	-54.98
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C)=C1C(=O)OC	REAL300017544347	0	40	-1.0	-49.49	332.45	5.98	-43.51
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017544348	0	35	-1.0	-47.68	293.95	5.00	-42.68
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(SC)C=C1	REAL300017544349	0	35	-1.0	-51.20	302.51	5.45	-45.75
CCCOC(=O)C1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C1	REAL300017544350	0	43	-1.0	-50.52	360.97	6.86	-43.66
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1Br)OCCO2	REAL300017544351	0	37	-1.0	-45.11	316.85	4.01	-41.10
CCC(=O)NC1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C1	REAL300017544352	0	41	-1.0	-56.24	339.21	4.20	-52.04
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017544353	0	37	-1.0	-61.41	324.36	7.21	-54.20
CCN(CC1=CC=CC=C1)S(=O)(=O)N(CC)C(C)C(=O)[O-]	REAL300017544354	0	42	-1.0	-44.42	326.84	6.26	-38.16
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017544355	0	30	-1.0	-45.21	281.62	3.53	-41.68
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017544356	0	37	-1.0	-45.21	296.80	3.89	-41.32
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017544357	0	36	-1.0	-43.64	289.14	4.54	-39.10
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017544358	0	43	-1.0	-59.51	361.02	6.72	-52.79
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017544359	0	31	-1.0	-43.14	287.05	4.94	-38.20
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1	REAL300017544360	0	37	-1.0	-58.08	322.16	6.55	-51.53
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017544361	0	37	-1.0	-44.56	337.94	5.27	-39.29
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C	REAL300017544362	0	39	-1.0	-47.61	332.25	4.32	-43.29
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017544363	0	34	-1.0	-41.63	315.24	5.91	-35.72
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1CCCN1C(=O)OCC1=CC=CC=C1	REAL300017544364	0	52	-1.0	-55.72	419.59	7.53	-48.19
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL300017544365	0	35	-1.0	-47.54	305.35	1.55	-45.99
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017544366	0	40	-1.0	-53.93	343.85	7.27	-46.66
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(COC)=C1	REAL300017544367	0	38	-1.0	-58.44	315.75	5.08	-53.36
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017544368	0	33	-1.0	-39.52	297.65	5.46	-34.06
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C1	REAL300017544369	0	40	-1.0	-51.66	357.87	5.59	-46.07
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1C(=O)OC	REAL300017544370	0	37	-1.0	-66.92	306.34	6.71	-60.21
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017544371	0	34	-1.0	-55.29	299.46	5.62	-49.67
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017544372	0	43	-1.0	-56.35	361.70	3.01	-53.34
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017544373	0	38	-1.0	-57.58	334.14	5.05	-52.53
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017544374	0	31	-1.0	-42.09	285.09	5.23	-36.86
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=C(OC)C=C1OC	REAL300017544375	0	39	-1.0	-41.74	337.39	4.23	-37.51
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C	REAL300017544376	0	39	-1.0	-48.67	332.21	1.97	-46.70
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C	REAL300017544377	0	36	-2.0	-94.69	304.57	5.77	-88.92
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017544378	0	33	-2.0	-113.81	311.66	5.73	-108.08
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017544379	0	40	-2.0	-91.90	347.77	3.63	-88.27
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC	REAL300017544380	0	41	-2.0	-95.08	347.25	6.10	-88.98
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC	REAL300017544381	0	40	-2.0	-101.16	338.18	5.59	-95.57
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1	REAL300017544382	0	40	-2.0	-119.12	345.88	5.38	-113.74
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C	REAL300017544383	0	39	-2.0	-104.98	313.46	7.16	-97.82
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C	REAL300017544384	0	37	-2.0	-95.55	304.51	3.50	-92.05
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1	REAL300017544385	0	41	-2.0	-105.86	351.88	4.88	-100.98
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017544386	0	44	-2.0	-94.94	370.89	6.18	-88.76
CCOC1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017544387	0	40	-2.0	-110.36	344.55	6.23	-104.13
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1	REAL300017544388	0	30	-2.0	-88.50	292.36	4.56	-83.94
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017544389	0	30	-2.0	-102.30	287.85	4.63	-97.67
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300017544390	0	33	-2.0	-97.81	288.06	4.02	-93.79
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017544391	0	39	-2.0	-120.90	337.93	5.08	-115.82
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017544392	0	43	-2.0	-96.79	370.51	6.23	-90.56
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017544393	0	37	-2.0	-95.72	341.49	5.96	-89.76
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(Cl)=C1	REAL300017544394	0	43	-2.0	-96.24	380.32	6.72	-89.52
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1	REAL300017544395	0	40	-2.0	-100.04	340.27	6.91	-93.13
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1	REAL300017544396	0	46	-2.0	-101.86	382.72	7.84	-94.02
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017544397	0	33	-2.0	-95.86	321.24	5.91	-89.95
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017544398	0	33	-2.0	-95.75	313.16	6.02	-89.73
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1	REAL300017544399	0	30	-2.0	-97.97	296.23	5.61	-92.36
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C	REAL300017544400	0	39	-2.0	-109.99	319.01	6.13	-103.86
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300017544401	0	36	-2.0	-95.58	299.23	5.73	-89.85
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017544402	0	33	-2.0	-109.68	317.04	5.92	-103.76
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017544403	0	33	-2.0	-98.42	298.53	5.23	-93.19
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1C	REAL300017544404	0	36	-2.0	-95.35	315.40	6.26	-89.09
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017544405	0	33	-2.0	-90.64	298.01	5.52	-85.12
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017544406	0	33	-2.0	-94.42	295.28	5.02	-89.40
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C	REAL300017544407	0	36	-2.0	-95.89	313.22	6.18	-89.71
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017544408	0	33	-2.0	-97.89	315.09	5.69	-92.20
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017544409	0	33	-2.0	-95.56	312.74	5.59	-89.97
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F	REAL300017544410	0	36	-2.0	-116.29	309.98	5.92	-110.37
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Br	REAL300017544411	0	36	-2.0	-104.33	320.03	6.21	-98.12
CCOC(=O)C1=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=CC=C1F	REAL300017544412	0	40	-1.0	-50.93	343.51	6.03	-44.90
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017544413	0	39	-1.0	-69.54	317.98	5.91	-63.63
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017544414	0	31	-1.0	-40.92	274.38	4.83	-36.09
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N(CC)C(C)C(=O)[O-]	REAL300017544415	0	50	-1.0	-72.85	390.37	7.44	-65.41
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017544416	0	34	-1.0	-55.20	312.79	6.06	-49.14
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017544417	0	32	-1.0	-47.75	290.38	5.35	-42.40
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1F	REAL300017544418	0	38	-1.0	-52.78	337.69	3.94	-48.84
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL300017544419	0	39	-1.0	-56.91	324.35	5.35	-51.56
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(OC)C=C1Cl	REAL300017544420	0	35	-1.0	-41.25	313.58	4.67	-36.58
CCC1=CC=CC(CC)=C1S(=O)(=O)N(CC)C(C)C(=O)[O-]	REAL300017544421	0	43	-1.0	-44.49	315.83	7.40	-37.09
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=CC(S(C)(=O)=O)=C1C	REAL300017544422	0	43	-1.0	-58.08	340.54	2.90	-55.18
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CSC(C(=O)OC)=C1	REAL300017544423	0	34	-1.0	-56.55	314.23	4.38	-52.17
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C(=O)OC	REAL300017544424	0	40	-1.0	-66.05	339.05	7.64	-58.41
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017544425	0	42	-1.0	-51.24	368.32	7.82	-43.42
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017544426	0	37	-1.0	-52.76	331.54	5.20	-47.56
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017544427	0	37	-1.0	-44.34	349.08	5.80	-38.54
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)OC)=C1C	REAL300017544428	0	40	-1.0	-51.00	319.33	5.45	-45.55
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017544429	0	33	-1.0	-54.09	316.80	6.03	-48.06
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(F)=C1OC	REAL300017544430	0	35	-1.0	-47.33	316.84	5.34	-41.99
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)N(C(C)C)N=C1C	REAL300017544431	0	43	-1.0	-49.42	341.15	5.07	-44.35
CCOC(=O)N1CCC(S(=O)(=O)N(CC)C(C)C(=O)[O-])CC1	REAL300017544432	0	45	-1.0	-45.15	353.18	4.25	-40.90
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C2=COC(C)=N2)C=C1	REAL300017544433	0	40	-1.0	-51.24	342.26	3.64	-47.60
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017544434	0	30	-1.0	-50.03	294.04	3.78	-46.25
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017544435	0	34	-1.0	-47.53	291.16	3.17	-44.36
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017544436	0	39	-1.0	-52.14	316.54	5.12	-47.02
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(OC)=CC=C1Cl	REAL300017544437	0	35	-1.0	-45.60	293.18	3.92	-41.68
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C(=O)OC)SC2=CC=CC=C21	REAL300017544438	0	40	-1.0	-50.69	340.31	7.21	-43.48
CCN(C(C)C(=O)[O-])S(=O)(=O)C1CCN(C(=O)OCC2=CC=CC=C2)CC1	REAL300017544439	0	52	-1.0	-45.57	413.10	7.29	-38.28
CCN(C(C)C(=O)[O-])S(=O)(=O)C1CCCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017544440	0	52	-1.0	-53.21	418.33	7.51	-45.70
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(CC(=O)OC)C=C1	REAL300017544441	0	40	-1.0	-57.57	339.80	5.93	-51.64
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1	REAL300017544442	0	41	-1.0	-52.37	345.79	6.33	-46.04
CCN(C(C)C(=O)[O-])S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017544443	0	49	-1.0	-59.74	405.51	7.17	-52.57
CCN(C(C)C(=O)[O-])S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017544444	0	49	-1.0	-60.79	397.92	6.47	-54.32
CCN(C(C)C(=O)[O-])S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017544445	0	46	-1.0	-59.72	383.76	6.74	-52.98
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1	REAL300017544446	0	33	-1.0	-50.61	302.95	4.97	-45.64
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2CCN(C(C)=O)C2=C1	REAL300017544447	0	42	-1.0	-57.61	343.93	5.53	-52.08
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017544448	0	31	-1.0	-46.05	286.28	5.33	-40.72
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017544449	0	31	-1.0	-39.63	302.05	5.66	-33.97
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)C=C(C)C=C1OC	REAL300017544450	0	41	-1.0	-56.42	320.44	6.04	-50.38
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)C(F)=C1	REAL300017544451	0	37	-1.0	-42.98	325.24	5.26	-37.72
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OC	REAL300017544452	0	35	-1.0	-41.40	302.78	4.71	-36.69
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(OC)=CC=C1C	REAL300017544453	0	38	-1.0	-41.94	300.27	4.14	-37.80
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017544454	0	32	-1.0	-48.15	303.33	5.39	-42.76
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(OC)C=C1C	REAL300017544455	0	38	-1.0	-39.76	317.28	4.69	-35.07
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)C(Cl)=C(C(=O)OC)S1	REAL300017544456	0	37	-1.0	-48.25	335.11	5.21	-43.04
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(NC(C)=O)C(F)=C1	REAL300017544457	0	38	-1.0	-50.55	327.05	3.50	-47.05
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(OC)=C(OC)C=C1Cl	REAL300017544458	0	39	-1.0	-42.85	330.48	4.06	-38.79
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017544459	0	35	-1.0	-44.52	311.40	4.22	-40.30
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017544460	0	34	-1.0	-42.08	310.25	5.64	-36.44
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(S(=O)(=O)NC)C(C)=C1	REAL300017544461	0	42	-1.0	-60.07	360.04	1.99	-58.08
CCOC(=O)C1=CC2=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=CC=C2S1	REAL300017544462	0	43	-1.0	-55.06	373.72	8.34	-46.72
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC)C=C1Br	REAL300017544463	0	35	-1.0	-49.22	302.57	4.37	-44.85
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017544464	0	36	-1.0	-63.01	324.06	0.35	-62.66
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1C)OCO2	REAL300017544465	0	37	-1.0	-51.44	297.00	3.85	-47.59
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC(Br)=CC=C2OC1	REAL300017544466	0	37	-1.0	-42.95	332.69	5.75	-37.20
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1OC	REAL300017544467	0	37	-1.0	-51.66	307.15	5.50	-46.16
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017544468	0	31	-1.0	-45.40	284.93	5.45	-39.95
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)C=C(F)C=C1C	REAL300017544469	0	37	-1.0	-52.65	293.79	6.52	-46.13
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017544470	0	31	-1.0	-40.20	286.21	5.31	-34.89
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1OC)NC(=O)CO2	REAL300017544471	0	41	-1.0	-43.62	338.12	1.51	-42.11
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017544472	0	32	-1.0	-45.80	281.53	3.43	-42.37
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017544473	0	31	-1.0	-49.02	287.30	5.13	-43.89
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)C(OC)=C1	REAL300017544474	0	41	-1.0	-45.70	347.15	5.23	-40.47
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017544475	0	35	-1.0	-50.49	317.18	1.88	-48.61
CCOC1=CC=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=C1	REAL300017544476	0	38	-1.0	-57.15	311.98	5.57	-51.58
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL300017544477	0	42	-1.0	-55.71	334.63	6.06	-49.65
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017544478	0	35	-1.0	-42.92	322.59	5.76	-37.16
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017544479	0	33	-2.0	-93.57	309.00	5.78	-87.79
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1OC	REAL300017544480	0	37	-2.0	-97.45	315.80	4.81	-92.64
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017544481	0	34	-2.0	-104.98	297.90	3.98	-101.00
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017544482	0	37	-2.0	-96.56	322.23	6.28	-90.28
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017544483	0	33	-2.0	-89.95	297.85	5.36	-84.59
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017544484	0	39	-2.0	-95.70	334.34	6.57	-89.13
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017544485	0	33	-2.0	-94.67	294.13	4.88	-89.79
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017544486	0	36	-2.0	-97.49	312.94	5.77	-91.72
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(C(=O)[O-])=C1	REAL300017544487	0	37	-2.0	-120.58	316.38	6.00	-114.58
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017544488	0	37	-2.0	-95.27	321.85	5.28	-89.99
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017544489	0	37	-2.0	-97.00	331.69	5.49	-91.51
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017544490	0	33	-2.0	-98.52	289.98	5.27	-93.25
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017544491	0	33	-2.0	-92.00	303.78	5.45	-86.55
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F	REAL300017544492	0	36	-2.0	-104.15	309.27	5.90	-98.25
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017544493	0	41	-2.0	-95.78	355.03	6.46	-89.32
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017544494	0	33	-2.0	-106.05	294.50	5.23	-100.82
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1	REAL300017544495	0	39	-2.0	-102.60	328.17	6.22	-96.38
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017544496	0	35	-2.0	-93.79	321.76	5.73	-88.06
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1Br	REAL300017544497	0	33	-2.0	-88.31	305.25	5.52	-82.79
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(OC)=C(C(=O)[O-])C=C1Cl	REAL300017544498	0	37	-2.0	-101.17	324.14	5.48	-95.69
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017544499	0	33	-2.0	-91.37	307.52	5.55	-85.82
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=C(C)C(C(=O)[O-])=C1	REAL300017544500	0	36	-2.0	-99.90	331.56	6.25	-93.65
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300017544501	0	36	-2.0	-96.28	317.23	6.26	-90.02
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1	REAL300017544502	0	36	-2.0	-117.91	320.60	5.94	-111.97
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F	REAL300017544503	0	36	-2.0	-91.33	306.79	5.50	-85.83
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl	REAL300017544504	0	36	-2.0	-103.16	315.90	6.11	-97.05
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1	REAL300017544505	0	36	-2.0	-104.99	323.36	6.13	-98.86
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C	REAL300017544506	0	36	-2.0	-95.21	310.83	6.15	-89.06
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(OC)C=C1Cl	REAL300017544507	0	37	-2.0	-95.43	327.45	5.46	-89.97
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017544508	0	37	-2.0	-99.15	328.51	5.81	-93.34
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017544509	0	35	-2.0	-94.68	303.33	6.63	-88.05
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017544510	0	30	-2.0	-101.87	280.61	5.02	-96.85
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017544511	0	36	-2.0	-107.80	311.32	6.69	-101.11
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017544512	0	35	-2.0	-105.22	314.73	6.96	-98.26
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C	REAL300017544513	0	45	-2.0	-122.22	343.38	7.58	-114.64
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017544514	0	35	-2.0	-100.44	312.51	6.76	-93.68
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1	REAL300017544515	0	42	-2.0	-104.66	335.26	7.62	-97.04
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1	REAL300017544516	0	36	-2.0	-99.65	327.52	6.17	-93.48
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1	REAL300017544517	0	36	-2.0	-98.96	318.75	5.76	-93.20
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017544518	0	39	-2.0	-105.85	332.12	7.18	-98.67
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017544519	0	32	-1.0	-53.07	285.84	4.92	-48.15
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(C(=O)N(C)C)=C1	REAL300017544520	0	45	-1.0	-54.73	357.26	4.57	-50.16
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1	REAL300017544521	0	39	-1.0	-49.46	336.63	5.60	-43.86
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL300017544522	0	36	-1.0	-52.64	312.07	6.22	-46.42
CCOC(=O)C1=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017544523	0	45	-1.0	-40.69	380.27	7.08	-33.61
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=CC=C1Br	REAL300017544524	0	34	-1.0	-44.41	295.05	5.63	-38.78
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL300017544525	0	34	-1.0	-49.15	304.99	3.25	-45.90
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(C2=CC=CC=C2OC)N=C1	REAL300017544526	0	42	-1.0	-51.11	353.66	5.35	-45.76
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017544527	0	33	-1.0	-55.82	299.29	4.22	-51.60
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(N(C)C(C)=O)C=C1	REAL300017544528	0	41	-1.0	-60.25	330.54	4.74	-55.51
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C)C(NC(C)=O)=C1	REAL300017544529	0	41	-1.0	-63.13	340.72	4.34	-58.79
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017544530	0	36	-1.0	-48.70	312.43	4.67	-44.03
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017544531	0	37	-1.0	-48.88	298.79	2.19	-46.69
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL300017544532	0	43	-1.0	-52.53	336.55	4.97	-47.56
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017544533	0	33	-1.0	-51.45	302.03	3.98	-47.47
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL300017544534	0	34	-1.0	-44.36	293.17	5.50	-38.86
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(OC)C=CC=C1OC	REAL300017544535	0	39	-1.0	-59.62	316.94	5.09	-54.53
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C(C)=C1	REAL300017544536	0	33	-1.0	-46.97	293.00	3.61	-43.36
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017544537	0	37	-1.0	-53.47	314.21	3.55	-49.92
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017544538	0	30	-1.0	-51.81	288.12	4.46	-47.35
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL300017544539	0	40	-1.0	-56.54	334.58	7.07	-49.47
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(OC)=CC(OC)=C1	REAL300017544540	0	39	-1.0	-59.74	326.27	3.34	-56.40
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017544541	0	32	-1.0	-43.26	284.25	5.03	-38.23
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)N=CN2C	REAL300017544542	0	37	-1.0	-64.75	308.58	6.70	-58.05
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)C=CC2=CC=CN=C21	REAL300017544543	0	39	-1.0	-60.77	311.52	5.97	-54.80
CCC1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C1CC	REAL300017544544	0	43	-1.0	-57.66	344.78	7.60	-50.06
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)C=C([N+](=O)[O-])C=C1C	REAL300017544545	0	39	-1.0	-50.71	317.40	7.18	-43.53
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL300017544546	0	34	-1.0	-47.06	286.80	5.28	-41.78
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)OC(C(=O)OC)=C1	REAL300017544547	0	37	-1.0	-40.17	314.48	3.88	-36.29
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CN=C1N	REAL300017544548	0	32	-1.0	-38.53	282.84	2.31	-36.22
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017544549	0	37	-1.0	-65.47	306.57	5.79	-59.68
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CSN=C1C(=O)OC	REAL300017544550	0	33	-1.0	-60.39	294.95	3.17	-57.22
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C(=O)OC)N=CS1	REAL300017544551	0	33	-1.0	-63.68	305.09	3.15	-60.53
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL300017544552	0	37	-1.0	-42.78	312.13	5.85	-36.93
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017544553	0	39	-1.0	-64.74	326.53	3.14	-61.60
CCN(C(C)C(=O)[O-])S(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017544554	0	42	-1.0	-56.56	322.28	3.27	-53.29
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(C)C(C(=O)OC)=C1	REAL300017544555	0	38	-1.0	-63.00	321.41	5.40	-57.60
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)C(C)C)C=C1	REAL300017544556	0	42	-1.0	-51.62	345.44	6.33	-45.29
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017544557	0	34	-1.0	-58.12	310.19	5.80	-52.32
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017544558	0	34	-1.0	-59.66	307.89	6.75	-52.91
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017544559	0	31	-1.0	-55.08	276.38	5.29	-49.79
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C(OC)=C1	REAL300017544560	0	34	-1.0	-49.61	300.57	3.24	-46.37
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL300017544561	0	35	-1.0	-60.23	314.30	5.68	-54.55
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)N=C1	REAL300017544562	0	36	-1.0	-53.49	318.03	3.57	-49.92
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017544563	0	30	-1.0	-43.57	279.46	3.80	-39.77
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(COC)C=C1	REAL300017544564	0	38	-1.0	-52.49	317.38	4.16	-48.33
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL300017544565	0	36	-1.0	-43.37	304.76	5.13	-38.24
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1	REAL300017544566	0	37	-1.0	-43.18	336.61	5.67	-37.51
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017544567	0	34	-1.0	-48.79	299.94	2.45	-46.34
CCOC1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=N1	REAL300017544568	0	37	-1.0	-54.96	316.33	2.36	-52.60
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300017544569	0	40	-1.0	-64.66	347.33	2.63	-62.03
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(F)C(NC(C)=O)=C1	REAL300017544570	0	38	-1.0	-59.60	324.27	3.50	-56.10
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2CCCN(C(C)=O)C2=C1	REAL300017544571	0	45	-1.0	-58.82	356.64	6.09	-52.73
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017544572	0	34	-1.0	-53.14	283.74	3.36	-49.78
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C	REAL300017544573	0	37	-1.0	-49.79	309.52	6.17	-43.62
CCN(CC)S(=O)(=O)C1=CC=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=C1	REAL300017544574	0	48	-1.0	-54.39	402.69	4.29	-50.10
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1OC	REAL300017544575	0	41	-1.0	-49.01	346.76	1.71	-47.30
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2CCN(C(C)=O)CCC2=C1	REAL300017544576	0	48	-1.0	-56.58	375.42	6.40	-50.18
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)C(C(F)(F)F)=C1	REAL300017544577	0	40	-1.0	-53.05	345.53	6.82	-46.23
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(C)C)=CC=C1Cl	REAL300017544578	0	40	-1.0	-43.86	328.22	6.68	-37.18
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017544579	0	34	-1.0	-44.80	290.61	5.28	-39.52
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017544580	0	34	-1.0	-58.55	297.37	7.06	-51.49
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)NCCOC)=C1	REAL300017544581	0	45	-1.0	-62.79	372.21	3.57	-59.22
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N(CC)C(C)C(=O)[O-])=C1	REAL300017544582	0	44	-1.0	-44.19	363.98	5.84	-38.35
CCOC(=O)C1=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=CC=C1C	REAL300017544583	0	43	-1.0	-50.69	355.53	6.60	-44.09
CCOC(=O)CC1=CC=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=C1	REAL300017544584	0	43	-1.0	-63.27	359.50	7.71	-55.56
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(=O)NC)=C1OC	REAL300017544585	0	42	-1.0	-55.08	356.30	4.40	-50.68
CCOC(=O)C1=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=C(F)C=C1C	REAL300017544586	0	43	-1.0	-43.33	359.22	6.58	-36.75
CCN(C(C)C(=O)[O-])S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017544587	0	37	-1.0	-43.24	327.31	6.62	-36.62
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N(CC)C(C)C(=O)[O-])=C1	REAL300017544588	0	40	-1.0	-45.38	342.32	5.90	-39.48
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017544589	0	41	-1.0	-59.96	333.85	8.76	-51.20
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C1	REAL300017544590	0	45	-1.0	-53.43	381.98	2.28	-51.15
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC=CC=C1Br	REAL300017544591	0	34	-1.0	-54.97	302.66	5.74	-49.23
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=CN1C	REAL300017544592	0	43	-1.0	-60.49	362.24	6.53	-53.96
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017544593	0	35	-1.0	-54.79	311.10	5.45	-49.34
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017544594	0	34	-1.0	-51.13	295.02	5.35	-45.78
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Cl)N=C1C	REAL300017544595	0	33	-1.0	-49.26	282.96	3.80	-45.46
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Br)N(C)C(C)=N1	REAL300017544596	0	34	-1.0	-55.98	300.87	3.99	-51.99
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017544597	0	32	-1.0	-50.53	290.33	3.55	-46.98
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=C1	REAL300017544598	0	44	-1.0	-64.87	352.60	6.17	-58.70
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)C=C1F	REAL300017544599	0	37	-1.0	-41.71	316.33	5.37	-36.34
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1OC	REAL300017544600	0	42	-1.0	-46.39	354.83	3.95	-42.44
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C)C(C(=O)OC(C)C)=C1	REAL300017544601	0	46	-1.0	-47.34	378.58	7.43	-39.91
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C1	REAL300017544602	0	43	-1.0	-55.59	366.50	3.70	-51.89
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1(C(=O)OC)CCCC1	REAL300017544603	0	43	-1.0	-48.50	333.85	6.26	-42.24
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(COC)=C1	REAL300017544604	0	38	-1.0	-49.95	335.46	4.84	-45.11
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(C)=C1	REAL300017544605	0	37	-1.0	-53.55	322.16	6.54	-47.01
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017544606	0	42	-1.0	-55.12	365.64	8.70	-46.42
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(CC(=O)OC)=C1	REAL300017544607	0	40	-1.0	-63.66	336.61	6.77	-56.89
CCN(C(C)C(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1Br	REAL300017544608	0	37	-1.0	-55.64	325.84	6.48	-49.16
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1(C(=O)OC)CCC1	REAL300017544609	0	40	-1.0	-66.17	324.97	5.30	-60.87
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017544610	0	31	-1.0	-52.67	292.68	5.56	-47.11
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C)C(I)=C1	REAL300017544611	0	34	-1.0	-44.69	311.27	6.22	-38.47
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(COC)=CC(C(=O)OC)=C1	REAL300017544612	0	44	-1.0	-59.24	377.14	5.10	-54.14
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=C1	REAL300017544613	0	47	-1.0	-53.07	395.37	5.90	-47.17
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1(C(=O)OC)CCCCC1	REAL300017544614	0	46	-1.0	-61.00	345.79	6.63	-54.37
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(OC)C=CC=C1OC(F)(F)F	REAL300017544615	0	39	-1.0	-62.56	336.74	5.72	-56.84
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300017544616	0	33	-1.0	-58.30	287.22	3.30	-55.00
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1	REAL300017544617	0	44	-1.0	-60.27	367.11	8.57	-51.70
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017544618	0	34	-1.0	-59.95	314.96	7.14	-52.81
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017544619	0	34	-1.0	-61.03	304.59	6.68	-54.35
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Br)C=CC(OC)=C1F	REAL300017544620	0	35	-1.0	-49.56	305.67	4.66	-44.90
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=C(C)C=C(C#N)C=C1C	REAL300017544621	0	41	-1.0	-60.20	340.98	7.19	-53.01
CCN(C(C)C(=O)[O-])S(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017544622	0	35	-1.0	-47.97	308.50	6.62	-41.35
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017544623	0	33	-2.0	-105.14	300.70	5.34	-99.80
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)OC(C(N)=O)=C1	REAL300017544624	0	35	-1.0	-39.96	294.42	-0.27	-40.23
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(CC(=O)[O-])=CC(OC)=C1OC	REAL300017544625	0	44	-2.0	-125.29	361.26	6.00	-119.29
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC	REAL300017544626	0	37	-2.0	-105.87	312.03	5.31	-100.56
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017544627	0	33	-2.0	-126.63	292.93	5.03	-121.60
CCN(C(C)C(=O)[O-])S(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017544628	0	40	-1.0	-64.58	324.16	6.22	-58.36
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CSC=C1C(F)F	REAL300017544629	0	31	-1.0	-54.78	272.92	4.37	-50.41
CCN(C(C)C(=O)[O-])S(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017544630	0	37	-1.0	-44.32	316.54	6.10	-38.22
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)N(CC2=CC=CC=C2)N=C1C	REAL300017544631	0	47	-1.0	-49.71	380.05	7.36	-42.35
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017544632	0	36	-1.0	-52.15	292.93	4.74	-47.41
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCN2C(C)=O	REAL300017544633	0	51	-1.0	-58.63	389.28	6.93	-51.70
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CN1C	REAL300017544634	0	38	-1.0	-58.80	318.00	5.43	-53.37
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1	REAL300017544635	0	45	-1.0	-58.37	362.51	4.77	-53.60
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017544636	0	46	-1.0	-69.00	373.58	7.15	-61.85
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C21	REAL300017544637	0	45	-1.0	-57.64	365.93	6.44	-51.20
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=C(SC)C=C2)C=C1	REAL300017544638	0	46	-1.0	-54.56	390.55	9.26	-45.30
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017544639	0	38	-1.0	-50.30	313.56	4.29	-46.01
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=NN1C1CCC1	REAL300017544640	0	38	-1.0	-47.70	310.21	4.85	-42.85
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017544641	0	41	-1.0	-47.38	327.63	5.58	-41.80
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017544642	0	35	-3.0	-168.10	320.54	5.73	-162.37
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1O	REAL300017544643	0	37	-2.0	-103.84	312.83	4.47	-99.37
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017544644	0	33	-3.0	-188.83	293.86	3.60	-185.23
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017544644	1	34	-2.0	-91.90	297.21	2.93	-88.97
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017544645	0	32	-2.0	-99.32	291.35	3.23	-96.09
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)NN=C1C(=O)[O-]	REAL300017544646	0	33	-2.0	-111.73	283.76	2.90	-108.83
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1C	REAL300017544647	0	36	-2.0	-93.64	300.35	5.49	-88.15
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017544648	0	30	-2.0	-95.18	287.25	3.89	-91.29
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017544649	0	37	-1.0	-55.16	327.20	6.23	-48.93
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017544650	0	37	-1.0	-55.98	310.34	2.55	-53.43
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Br)C=CO1	REAL300017544651	0	28	-1.0	-45.40	264.27	3.19	-42.21
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C2CCCCN12	REAL300017544652	0	38	-1.0	-49.83	305.32	4.55	-45.28
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=C(OC)C(F)=C1	REAL300017544653	0	35	-1.0	-46.63	309.55	4.16	-42.47
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=C(OC)C=C1F	REAL300017544654	0	35	-1.0	-42.72	301.45	3.70	-39.02
CCCCCOC1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C1C(C)C	REAL300017544655	0	56	-1.0	-56.08	435.12	9.97	-46.11
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=C(OC)C=C1C(C)C	REAL300017544656	0	47	-1.0	-46.60	364.21	6.50	-40.10
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1OC(C)C	REAL300017544657	0	41	-1.0	-40.57	329.62	5.62	-34.95
CCOCCOC1=CC=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C1C(C)C	REAL300017544658	0	54	-1.0	-58.31	426.10	7.83	-50.48
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OC(C)C2	REAL300017544659	0	39	-1.0	-50.39	314.12	5.60	-44.79
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C(C(C)(C)C)S1	REAL300017544660	0	39	-1.0	-53.76	329.14	5.01	-48.75
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1	REAL300017544661	0	39	-1.0	-58.50	328.91	7.56	-50.94
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(F)C=CC(F)=C1OC	REAL300017544662	0	35	-1.0	-46.43	304.14	5.19	-41.24
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)SC(C)=C1Br	REAL300017544663	0	34	-1.0	-51.55	301.35	5.72	-45.83
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Cl)C=C(C)C=C1Br	REAL300017544664	0	34	-1.0	-57.78	308.83	6.60	-51.18
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CCC2C	REAL300017544665	0	48	-1.0	-65.44	375.72	6.71	-58.73
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017544666	0	37	-1.0	-46.71	310.90	5.02	-41.69
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CC2C	REAL300017544667	0	45	-1.0	-56.62	364.73	6.13	-50.49
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=NN1C	REAL300017544668	0	31	-1.0	-42.80	284.38	2.64	-40.16
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017544669	0	33	-1.0	-51.70	301.62	4.18	-47.52
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C2N=CC=CN2N=C1C	REAL300017544670	0	36	-1.0	-57.33	306.60	4.20	-53.13
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017544671	0	35	-1.0	-47.86	316.24	4.87	-42.99
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017544672	0	34	-1.0	-57.16	306.14	6.18	-50.98
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017544673	0	35	-1.0	-47.02	315.88	4.98	-42.04
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017544674	0	34	-1.0	-67.93	305.87	5.03	-62.90
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C2CC2)=NN1C	REAL300017544675	0	38	-1.0	-45.61	306.86	4.22	-41.39
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)C=C(C)C(F)=C1C	REAL300017544676	0	40	-1.0	-41.56	309.98	6.61	-34.95
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(OC)=C1OC	REAL300017544677	0	39	-1.0	-49.22	318.81	4.50	-44.72
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017544678	0	40	-1.0	-63.83	327.94	2.55	-61.28
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(C#N)=C1	REAL300017544679	0	32	-1.0	-39.15	306.44	5.48	-33.67
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(F)C=CC(OC)=C1OC	REAL300017544680	0	39	-1.0	-50.10	327.34	4.92	-45.18
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=C(Br)O1	REAL300017544681	0	34	-1.0	-47.51	321.44	3.84	-43.67
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(I)S1	REAL300017544682	0	28	-1.0	-53.21	281.73	5.62	-47.59
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CCCC1	REAL300017544683	0	44	-1.0	-55.74	346.59	5.26	-50.48
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C#N)SC2=CC=CC=C21	REAL300017544684	0	35	-1.0	-47.82	309.89	6.38	-41.44
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1	REAL300017544685	0	37	-2.0	-110.64	332.87	6.48	-104.16
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CC1	REAL300017544686	0	38	-1.0	-53.57	309.16	4.13	-49.44
CCN(C(=O)CC1=C(Cl)C=CC=C1Cl)C(C)C(=O)[O-]	REAL300017544687	0	33	-1.0	-49.11	294.79	8.41	-40.70
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017544688	0	35	-1.0	-52.98	301.55	4.01	-48.97
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017544689	0	35	-1.0	-52.02	316.05	5.00	-47.02
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017544690	0	34	-1.0	-63.17	296.52	3.92	-59.25
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C2N=NN(C)C2=CC=C1	REAL300017544691	0	36	-1.0	-50.59	301.49	3.49	-47.10
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017544692	0	31	-2.0	-97.95	294.69	4.54	-93.41
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=C(C)C=C1C	REAL300017544693	0	37	-1.0	-39.05	310.37	6.03	-33.02
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017544694	0	37	-1.0	-40.62	334.20	5.73	-34.89
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017544695	0	34	-1.0	-50.24	289.87	4.87	-45.37
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL300017544696	0	41	-1.0	-50.79	326.20	4.84	-45.95
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(C)C)=CC=C1C(C)C	REAL300017544697	0	49	-1.0	-60.40	368.46	9.15	-51.25
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017544698	0	37	-1.0	-54.52	338.16	6.56	-47.96
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017544699	0	41	-1.0	-59.28	341.28	5.40	-53.88
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017544700	0	35	-1.0	-53.96	299.27	5.68	-48.28
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017544701	0	42	-1.0	-41.98	351.55	7.07	-34.91
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(C)(C)C(N)=O)C=C1	REAL300017544702	0	44	-1.0	-59.00	352.64	2.89	-56.11
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(OC)C=CC2=CC=CN=C21	REAL300017544703	0	40	-1.0	-68.02	326.56	5.65	-62.37
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=NN1C	REAL300017544704	0	37	-1.0	-47.78	318.61	2.86	-44.92
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1C#N	REAL300017544705	0	32	-1.0	-49.92	283.19	4.58	-45.34
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C2CCCC2=NN1C	REAL300017544706	0	38	-1.0	-47.75	310.35	4.16	-43.59
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017544707	0	35	-1.0	-45.44	320.11	5.94	-39.50
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC=C(C(=O)OC)C=C2C=C1	REAL300017544708	0	43	-1.0	-57.95	361.23	8.24	-49.71
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C(F)(F)CC(F)(F)F)=C1	REAL300017544709	0	40	-1.0	-56.42	349.71	7.95	-48.47
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=NN1C(C)(C)C	REAL300017544710	0	40	-1.0	-56.56	317.49	4.62	-51.94
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(C(C)(C)C)N=C1	REAL300017544711	0	40	-1.0	-52.64	327.94	4.20	-48.44
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CNN=C1C1CCC1	REAL300017544712	0	38	-1.0	-49.49	303.04	3.51	-45.98
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C(C(F)(F)F)C(C)=C1	REAL300017544713	0	36	-1.0	-46.37	313.27	4.21	-42.16
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017544714	0	34	-1.0	-41.56	304.93	5.51	-36.05
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017544715	0	31	-1.0	-61.52	292.37	5.13	-56.39
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017544716	0	31	-1.0	-47.47	294.30	4.55	-42.92
CCN(C(C)C(=O)[O-])S(=O)(=O)N1CCC(F)(F)CC1	REAL300017544717	0	36	-1.0	-39.28	293.52	3.86	-35.42
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017544718	0	34	-1.0	-41.83	316.99	5.94	-35.89
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017544719	0	34	-1.0	-63.31	278.60	5.65	-57.66
CCCC(=O)C1=CC=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=C1	REAL300017544720	0	42	-1.0	-62.24	344.22	7.37	-54.87
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017544721	0	42	-1.0	-53.37	327.81	7.40	-45.97
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C	REAL300017544722	0	41	-1.0	-55.15	345.35	6.19	-48.96
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017544723	0	37	-1.0	-43.08	328.12	5.65	-37.43
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F	REAL300017544724	0	36	-1.0	-39.06	316.54	4.88	-34.18
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)C(F)(F)OC)C=C1	REAL300017544725	0	41	-1.0	-49.29	358.50	5.19	-44.10
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017544726	0	40	-1.0	-65.80	340.77	5.08	-60.72
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017544727	0	31	-1.0	-63.22	290.26	5.29	-57.93
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017544728	0	34	-1.0	-58.44	287.03	6.61	-51.83
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=C(C)S1	REAL300017544729	0	37	-1.0	-49.44	329.83	4.96	-44.48
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017544730	0	38	-1.0	-44.85	310.82	6.81	-38.04
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(Br)C=NC=C2S1	REAL300017544731	0	33	-1.0	-47.57	318.04	4.85	-42.72
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017544732	0	41	-1.0	-48.07	327.84	5.54	-42.53
CCC(C)N1N=CC=C1S(=O)(=O)N(CC)C(C)C(=O)[O-]	REAL300017544733	0	40	-1.0	-47.63	321.26	4.34	-43.29
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)NC)C=C1	REAL300017544734	0	40	-1.0	-56.85	333.46	2.00	-54.85
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(S(C)(=O)=O)=CS1	REAL300017544735	0	34	-1.0	-60.72	314.18	1.85	-58.87
CCN(C(C)C(=O)[O-])S(=O)(=O)N(C)C1CCCCCC1	REAL300017544736	0	45	-1.0	-51.85	330.82	5.45	-46.40
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=C(F)C=C1OC	REAL300017544737	0	35	-1.0	-38.24	298.76	4.31	-33.93
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CCOCC1	REAL300017544738	0	45	-1.0	-55.42	355.95	3.52	-51.90
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C(C)(F)F)=C1	REAL300017544739	0	37	-1.0	-55.82	320.94	6.56	-49.26
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017544740	0	35	-1.0	-56.21	298.90	4.90	-51.31
CCN(C(C)C(=O)[O-])S(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017544741	0	46	-1.0	-57.87	354.11	7.86	-50.01
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)C=C(C)C2=CC=CN=C21	REAL300017544742	0	42	-1.0	-56.33	332.85	6.72	-49.61
CCN(C(C)C(=O)[O-])S(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017544743	0	39	-1.0	-44.37	319.20	4.60	-39.77
CCOCC1=CC=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=C1	REAL300017544744	0	41	-1.0	-58.56	336.59	6.02	-52.54
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(Br)C=CC=C2S1	REAL300017544745	0	34	-1.0	-51.30	322.94	6.62	-44.68
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017544746	0	33	-2.0	-122.95	296.86	4.88	-118.07
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1	REAL300017544747	0	33	-2.0	-97.58	305.20	5.25	-92.33
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C2=CC=CC=C2)=NN1C	REAL300017544748	0	41	-1.0	-47.85	342.05	5.72	-42.13
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017544749	0	44	-1.0	-49.74	350.04	5.56	-44.18
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017544750	0	42	-1.0	-55.01	348.92	8.18	-46.83
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=C(Br)C(C)=C1	REAL300017544751	0	37	-1.0	-43.28	322.80	6.25	-37.03
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL300017544752	0	34	-1.0	-45.37	296.94	3.44	-41.93
CCN(C(C)C(=O)[O-])S(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017544753	0	35	-1.0	-47.95	312.48	6.72	-41.23
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=C(SC(C(=O)OC)=C2)S1	REAL300017544754	0	37	-1.0	-55.13	352.38	5.97	-49.16
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017544755	0	31	-1.0	-56.43	296.84	5.63	-50.80
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017544756	0	33	-1.0	-37.88	296.85	3.94	-33.94
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017544757	0	36	-1.0	-61.26	316.52	5.57	-55.69
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017544758	0	36	-1.0	-49.58	306.13	5.10	-44.48
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C)C2=CC=CC=C21	REAL300017544759	0	40	-1.0	-46.15	310.87	7.03	-39.12
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(OC)C=CC(Br)=C1F	REAL300017544760	0	35	-1.0	-50.76	317.43	5.65	-45.11
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017544761	0	38	-1.0	-53.94	320.77	4.85	-49.09
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)C(=O)N2C	REAL300017544762	0	45	-1.0	-52.27	367.47	6.00	-46.27
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017544763	0	31	-1.0	-45.41	285.96	4.80	-40.61
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(S(C)(=O)=O)=C(C)O1	REAL300017544764	0	37	-1.0	-58.93	327.03	0.80	-58.13
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1=CC=CC=C1	REAL300017544765	0	41	-1.0	-59.11	340.61	5.73	-53.38
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017544766	0	37	-1.0	-54.82	337.17	1.96	-52.86
CCN(C(C)C(=O)[O-])S(=O)(=O)C=CC1=CC=C(F)C=C1	REAL300017544767	0	35	-1.0	-51.65	303.75	5.85	-45.80
CCN(C(C)C(=O)[O-])S(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017544768	0	35	-1.0	-42.82	319.12	6.39	-36.43
CCN(C(C)C(=O)[O-])S(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017544769	0	35	-1.0	-51.00	318.62	6.40	-44.60
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017544770	0	35	-1.0	-56.73	305.35	6.75	-49.98
CCN(C(C)C(=O)[O-])S(=O)(=O)N1CCCCC1C(=O)OC	REAL300017544771	0	42	-1.0	-44.22	320.95	5.14	-39.08
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C	REAL300017544772	0	53	-1.0	-52.35	391.90	8.60	-43.75
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1	REAL300017544773	0	34	-1.0	-52.23	306.09	6.17	-46.06
CCN(C(C)C(=O)[O-])S(=O)(=O)C(C)=CC1=CC=C(OC)C=C1	REAL300017544774	0	42	-1.0	-51.72	340.94	5.62	-46.10
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C=CC(=O)OC)C=C1	REAL300017544775	0	41	-1.0	-54.22	349.51	6.38	-47.84
CCOC(=O)C1=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=NN1	REAL300017544776	0	37	-1.0	-45.57	325.48	2.31	-43.26
CCOC(=O)C1=N[N-]C(S(=O)(=O)N(CC)C(C)C(=O)[O-])=C1	REAL300017544776	1	36	-2.0	-103.23	321.38	3.25	-99.98
CCOC(=O)C1=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=N[N-]1	REAL300017544776	1	36	-2.0	-103.23	321.42	3.27	-99.96
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(OC)C(OC)=CS1	REAL300017544777	0	36	-1.0	-61.19	308.65	3.32	-57.87
CCN(C(C)C(=O)[O-])S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL300017544778	0	43	-1.0	-57.07	317.93	5.73	-51.34
CCN(C(C)C(=O)[O-])S(=O)(=O)N(C)CCC1=CC=CC=C1	REAL300017544779	0	42	-1.0	-43.45	343.48	6.35	-37.10
CCN(C(=O)N(C1=CC=CC=C1)C1=CC=CC=C1)C(C)C(=O)[O-]	REAL300017544780	0	42	-1.0	-52.85	320.87	10.52	-42.33
CCN(C(=O)N1CCC(CC2=CC=CC=C2)CC1)C(C)C(=O)[O-]	REAL300017544781	0	48	-1.0	-51.33	350.48	10.00	-41.33
CCN(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(C)C(=O)[O-]	REAL300017544782	0	49	-1.0	-51.25	352.33	6.54	-44.71
CCN(C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C)C(C)C(=O)[O-]	REAL300017544783	0	50	-1.0	-51.96	369.92	7.72	-44.24
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(F)C=CC(Br)=C1OC	REAL300017544784	0	35	-1.0	-46.13	316.21	5.71	-40.42
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017544785	0	35	-1.0	-41.62	309.92	5.25	-36.37
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017544786	0	35	-1.0	-53.35	307.79	4.07	-49.28
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL300017544787	0	37	-1.0	-54.39	296.98	5.06	-49.33
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C=CN2C	REAL300017544788	0	38	-1.0	-50.17	318.82	6.28	-43.89
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017544789	0	34	-1.0	-40.79	292.79	5.77	-35.02
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017544790	0	40	-1.0	-42.86	344.80	5.08	-37.78
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017544791	0	28	-1.0	-50.87	292.36	4.84	-46.03
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)N(C2=CC=CC=C2)N=C1C	REAL300017544792	0	44	-1.0	-48.11	356.15	6.94	-41.17
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=C2C(=C1)C(C)(C)C(=O)N2C	REAL300017544793	0	48	-1.0	-45.68	384.26	6.49	-39.19
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017544794	0	34	-1.0	-48.49	322.17	6.01	-42.48
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017544795	0	36	-1.0	-52.56	315.28	5.12	-47.44
CCN(C(C)C(=O)[O-])S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL300017544796	0	39	-1.0	-59.86	317.38	4.41	-55.45
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(I)C=CS1	REAL300017544797	0	28	-1.0	-51.64	275.94	4.47	-47.17
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017544798	0	42	-1.0	-59.51	349.38	8.17	-51.34
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC=C1C(C)(F)F	REAL300017544799	0	37	-1.0	-65.07	295.38	6.19	-58.88
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017544800	0	36	-1.0	-51.76	318.54	3.19	-48.57
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017544801	0	32	-1.0	-43.15	298.23	3.92	-39.23
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C=C1C	REAL300017544802	0	33	-1.0	-47.59	283.04	3.49	-44.10
C=C(C)COC1=CC=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=C1	REAL300017544803	0	42	-1.0	-57.40	344.31	6.99	-50.41
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(CC)N=C1C1CC1	REAL300017544804	0	41	-1.0	-53.42	330.25	4.92	-48.50
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)C=CC2=NSN=C21	REAL300017544805	0	35	-1.0	-60.88	301.13	4.03	-56.85
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017544806	0	37	-1.0	-55.58	323.20	8.11	-47.47
CCN(C(C)C(=O)[O-])S(=O)(=O)N1CCC(OC(C)=O)C1	REAL300017544807	0	39	-1.0	-45.76	324.88	3.69	-42.07
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017544808	0	41	-1.0	-49.72	354.58	8.54	-41.18
CCC1=CC(S(=O)(=O)N(CC)C(C)C(=O)[O-])=CC=C1Br	REAL300017544809	0	37	-1.0	-54.33	326.76	6.90	-47.43
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=NN1C1CCCC1	REAL300017544810	0	44	-1.0	-45.83	348.65	5.63	-40.20
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(CCOC)=CC=C1OC	REAL300017544811	0	45	-1.0	-44.34	364.10	4.75	-39.59
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017544812	0	37	-1.0	-46.69	315.02	7.13	-39.56
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C2COCCC2=NN1C	REAL300017544813	0	39	-1.0	-45.73	304.50	2.19	-43.54
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Br)=C2OCCOC2=C1	REAL300017544814	0	37	-1.0	-50.57	328.50	4.44	-46.13
CCN(C(C)C(=O)[O-])S(=O)(=O)N1CCC(COC(C)=O)CC1	REAL300017544815	0	45	-1.0	-61.01	354.16	6.01	-55.00
CCN(C(C)C(=O)[O-])S(=O)(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)OC	REAL300017544816	0	45	-1.0	-48.58	376.89	5.10	-43.48
CCN(C(C)C(=O)[O-])S(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017544817	0	41	-1.0	-53.54	321.48	2.12	-51.42
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC)N=C1C	REAL300017544818	0	37	-1.0	-50.52	297.86	1.81	-48.71
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=CN=C1OC	REAL300017544819	0	37	-1.0	-47.70	307.94	2.53	-45.17
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017544820	0	46	-1.0	-56.01	362.14	5.72	-50.29
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(Cl)=CN=C1OC	REAL300017544821	0	34	-1.0	-42.81	303.24	2.38	-40.43
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL300017544822	0	37	-1.0	-48.75	310.19	1.86	-46.89
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL300017544823	0	40	-1.0	-55.68	330.25	4.90	-50.78
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN(C(C)C)N=C1C	REAL300017544824	0	40	-1.0	-50.12	322.30	4.15	-45.97
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017544825	0	30	-1.0	-48.36	292.40	2.49	-45.87
CCN(C(C)C(=O)[O-])S(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017544826	0	35	-1.0	-42.31	327.97	6.63	-35.68
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=C(C(=O)OC)C(C)=C1	REAL300017544827	0	39	-1.0	-48.10	329.09	3.75	-44.35
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL300017544828	0	34	-1.0	-70.28	294.34	7.14	-63.14
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=NN1CC1CC1	REAL300017544829	0	38	-1.0	-47.12	309.28	4.62	-42.50
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017544830	0	38	-1.0	-55.47	322.09	6.34	-49.13
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)N(C(C)C)N=C1	REAL300017544831	0	40	-1.0	-53.55	321.90	4.22	-49.33
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017544832	0	38	-1.0	-57.90	320.01	7.52	-50.38
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CN=CC(C(F)F)=C1	REAL300017544833	0	33	-1.0	-54.70	295.07	4.05	-50.65
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=CC=C2C)C=C1	REAL300017544834	0	45	-1.0	-45.76	375.12	8.15	-37.61
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017544835	0	38	-1.0	-60.03	328.82	6.97	-53.06
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CNC2=CC(Cl)=CC=C21	REAL300017544836	0	35	-1.0	-47.69	311.68	4.76	-42.93
CCN(C(=O)N1CC=C(Br)CC1)C(C)C(=O)[O-]	REAL300017544837	0	33	-1.0	-48.19	263.42	6.69	-41.50
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017544838	0	34	-1.0	-46.42	297.93	5.18	-41.24
CCN(C(C)C(=O)[O-])S(=O)(=O)N(C)C1CCS(=O)(=O)C1	REAL300017544839	0	39	-1.0	-49.09	323.91	0.43	-48.66
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017544840	0	40	-2.0	-119.04	339.01	6.95	-112.09
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017544841	0	38	-1.0	-53.62	308.44	6.53	-47.09
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C)C(Cl)=C1Cl	REAL300017544842	0	34	-1.0	-47.00	302.00	5.77	-41.23
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017544843	0	35	-1.0	-39.82	307.59	4.50	-35.32
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017544844	0	38	-1.0	-50.78	325.10	5.34	-45.44
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(OC)C=C1C(F)F	REAL300017544845	0	38	-1.0	-54.51	308.49	4.78	-49.73
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C(F)(F)F)=CN=C1OC	REAL300017544846	0	37	-1.0	-41.67	324.91	2.80	-38.87
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC=C(C)C2=CC=CN=C21	REAL300017544847	0	39	-1.0	-52.06	315.46	5.88	-46.18
CCN(C(=O)N1CC(OCC2=CC=CC=C2)C1)C(C)C(=O)[O-]	REAL300017544848	0	43	-1.0	-52.56	339.23	7.86	-44.70
CCN(C(=O)N1CC(NC(=O)OC(C)(C)C)C1)C(C)C(=O)[O-]	REAL300017544849	0	46	-1.0	-52.97	350.36	4.53	-48.44
CCN(C(=O)N1CCC(COC(C)=O)CC1)C(C)C(=O)[O-]	REAL300017544850	0	44	-1.0	-54.09	329.92	7.47	-46.62
CCN(C(C)C(=O)[O-])S(=O)(=O)N1CC=C(Br)CC1	REAL300017544851	0	34	-1.0	-50.59	293.76	4.14	-46.45
CCC1=C(S(=O)(=O)N(CC)C(C)C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017544852	0	36	-2.0	-112.70	316.48	4.95	-107.75
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CC(C)=CC=C1OC(C)C	REAL300017544853	0	44	-1.0	-44.09	345.20	6.05	-38.04
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C(C)SC(Cl)=C1	REAL300017544854	0	31	-1.0	-36.65	280.17	4.65	-32.00
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21	REAL300017544855	0	38	-1.0	-47.71	332.04	5.15	-42.56
CCN(C(C)C(=O)[O-])S(=O)(=O)C1=C2CCCCN2N=C1	REAL300017544856	0	38	-1.0	-57.84	307.13	3.83	-54.01
CCN1C=C(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300017544857	0	46	-1.0	-53.65	408.74	3.78	-49.87
O=C([O-])C1=CC=CC(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)=C1	REAL300017544858	0	42	-1.0	-61.17	379.99	3.55	-57.62
CC1=CC=C(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300017544859	0	45	-1.0	-51.80	395.97	4.08	-47.72
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)C=C1	REAL300017544860	0	42	-1.0	-53.36	379.93	3.56	-49.80
O=C([O-])CC1=CC=C(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)S1	REAL300017544861	0	42	-1.0	-50.02	395.29	3.52	-46.50
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](CO)C(=O)OCC1=CC=CC=C1	REAL300017544862	0	45	-1.0	-53.70	395.96	4.51	-49.19
O=C([O-])C1=CSC(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)=C1	REAL300017544863	0	39	-1.0	-55.53	373.83	2.60	-52.93
CN1C=C(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300017544864	0	43	-1.0	-59.94	387.32	2.91	-57.03
CC1=C(C(=O)[O-])SC(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)=C1	REAL300017544865	0	42	-1.0	-49.96	389.54	3.26	-46.70
CC1=C(C(=O)[O-])C(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)=C(C)O1	REAL300017544866	0	45	-1.0	-51.11	393.80	3.91	-47.20
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N[C@@H](CO)C(=O)OCC1=CC=CC=C1	REAL300017544867	0	45	-1.0	-56.98	390.04	4.35	-52.63
CC1=CC(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300017544868	0	45	-1.0	-53.07	395.99	4.10	-48.97
CC1=C(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)C=C(C(=O)[O-])S1	REAL300017544869	0	42	-1.0	-53.16	390.31	3.56	-49.60
O=C([O-])C1=CC(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)=CS1	REAL300017544870	0	39	-1.0	-58.72	371.90	2.60	-56.12
CC1=C(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)C=C(C(=O)[O-])O1	REAL300017544871	0	42	-1.0	-52.95	386.18	2.69	-50.26
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N[C@@H](CO)C(=O)OCC1=CC=CC=C1	REAL300017544872	0	45	-1.0	-52.58	395.94	4.50	-48.08
O=C([O-])C1=CC(F)=CC(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)=C1	REAL300017544873	0	42	-1.0	-47.85	386.39	3.62	-44.23
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)C=C1F	REAL300017544874	0	42	-1.0	-54.50	384.49	3.59	-50.91
O=C([O-])C1=CC(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)=CC=C1O	REAL300017544875	0	43	-1.0	-53.87	388.75	1.60	-52.27
O=C([O-])C1=CC=C(F)C(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)=C1	REAL300017544876	0	42	-1.0	-48.87	386.89	3.64	-45.23
O=C([O-])CC1=CC=C(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)C=C1	REAL300017544877	0	45	-1.0	-52.88	402.14	4.34	-48.54
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)C(F)=C1	REAL300017544878	0	42	-1.0	-50.99	386.87	3.66	-47.33
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)S1	REAL300017544879	0	39	-1.0	-49.99	372.70	2.70	-47.29
O=C([O-])CC1=CC=CC(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)=C1	REAL300017544880	0	45	-1.0	-57.75	402.17	4.33	-53.42
O=C([O-])C1=CC=CC(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)=C1F	REAL300017544881	0	42	-1.0	-63.88	385.05	3.61	-60.27
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)=C1	REAL300017544882	0	42	-2.0	-110.42	387.56	2.19	-108.23
O=C([O-])C1=CC=C(O)C(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)=C1	REAL300017544882	1	43	-1.0	-52.23	390.73	1.36	-50.87
O=C([O-])C1=CC=NC(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)=C1	REAL300017544883	0	41	-1.0	-49.14	376.17	1.67	-47.47
CC1=C(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)C(C(=O)[O-])=NN1	REAL300017544884	0	42	-1.0	-54.78	371.53	1.34	-53.44
CCC1=C(S(=O)(=O)N[C@@H](CO)C(=O)OCC2=CC=CC=C2)C=C(C(=O)[O-])O1	REAL300017544885	0	45	-1.0	-52.47	405.77	3.50	-48.97
CCCN1C2=CC=CC=C2N(CC)C1=NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300017544886	0	47	-1.0	-59.87	389.27	12.33	-47.54
CCCN1C2=CC=CC=C2N(CC)C1=NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300017544887	0	47	-1.0	-55.08	389.70	12.46	-42.62
CCCN1C2=CC=CC=C2N(CC)C1=NS(=O)(=O)C1=CC(C(=O)[O-])=CS1	REAL300017544888	0	44	-1.0	-58.24	385.37	11.34	-46.90
CCCN1C2=CC=CC=C2N(CC)C1=NS(=O)(=O)C1=CN(C)C(C(=O)[O-])=C1	REAL300017544889	0	48	-1.0	-60.12	397.03	11.77	-48.35
CCCN1C2=CC=CC=C2N(CC)C1=NS(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017544890	0	44	-1.0	-58.58	382.03	11.45	-47.13
CCCN1C2=CC=CC=C2N(CC)C1=NS(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300017544891	0	47	-1.0	-59.58	393.02	11.62	-47.96
CCCN1C2=CC=CC=C2N(CC)C1=NS(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017544892	0	44	-1.0	-55.59	384.46	11.45	-44.14
CCCN1C2=CC=CC=C2N(CC)C1=NS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017544893	0	46	-1.0	-58.74	388.40	10.43	-48.31
CCCN1C2=CC=CC=C2N(CC)C1=NS(=O)(=O)C1=C(C)NN=C1C(=O)[O-]	REAL300017544894	0	47	-1.0	-71.15	385.12	10.10	-61.05
CCN1C=C(S(=O)(=O)NCC(F)(F)C2(OC)CCCCC2)C=C1C(=O)[O-]	REAL300017544895	0	49	-1.0	-52.47	393.87	5.27	-47.20
COC1(C(F)(F)CNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)CCCCC1	REAL300017544896	0	45	-1.0	-52.48	365.88	5.06	-47.42
COC1(C(F)(F)CNS(=O)(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CCCCC1	REAL300017544897	0	48	-1.0	-50.34	381.85	5.60	-44.74
COC1(C(F)(F)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CCCCC1	REAL300017544898	0	45	-1.0	-47.75	365.81	5.10	-42.65
COC1(C(F)(F)CNS(=O)(=O)C2=CC=C(CC(=O)[O-])S2)CCCCC1	REAL300017544899	0	45	-1.0	-46.69	380.45	5.01	-41.68
COC1(C(F)(F)C[N-]S(=O)(=O)C2=CC=C(CC(=O)[O-])S2)CCCCC1	REAL300017544899	1	44	-2.0	-100.55	378.72	4.64	-95.91
COC1(C(F)(F)CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2C)CCCCC1	REAL300017544900	0	48	-1.0	-53.29	380.77	6.00	-47.29
COC1(C(F)(F)CNS(=O)(=O)C2=CC(C(=O)[O-])=CS2)CCCCC1	REAL300017544901	0	42	-1.0	-48.83	359.03	4.11	-44.72
COC1(C(F)(F)C[N-]S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CCCCC1	REAL300017544901	1	41	-2.0	-103.67	357.32	3.73	-99.94
COC1(C(F)(F)CNS(=O)(=O)C2=CN(C)C(C(=O)[O-])=C2)CCCCC1	REAL300017544902	0	46	-1.0	-51.68	372.51	4.41	-47.27
COC1(C(F)(F)CNS(=O)(=O)C2=CC(C)=C(C(=O)[O-])S2)CCCCC1	REAL300017544903	0	45	-1.0	-46.01	375.01	4.75	-41.26
COC1(C(F)(F)CNS(=O)(=O)C2=C(C)OC(C)=C2C(=O)[O-])CCCCC1	REAL300017544904	0	48	-1.0	-52.97	380.25	5.47	-47.50
COC1(C(F)(F)CNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2C)CCCCC1	REAL300017544905	0	48	-1.0	-48.18	374.52	5.67	-42.51
COC1(C(F)(F)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C(C)=C2)CCCCC1	REAL300017544906	0	48	-1.0	-46.75	382.51	5.66	-41.09
COC1(C(F)(F)CNS(=O)(=O)C2=C(C)SC(C(=O)[O-])=C2)CCCCC1	REAL300017544907	0	45	-1.0	-52.10	375.94	4.98	-47.12
COC1(C(F)(F)CNS(=O)(=O)C2=CSC(C(=O)[O-])=C2)CCCCC1	REAL300017544908	0	42	-1.0	-50.89	357.58	4.12	-46.77
COC1(C(F)(F)CNS(=O)(=O)C2=C(C)OC(C(=O)[O-])=C2)CCCCC1	REAL300017544909	0	45	-1.0	-50.62	368.77	4.17	-46.45
COC1(C(F)(F)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2C)CCCCC1	REAL300017544910	0	48	-1.0	-48.00	380.75	6.00	-42.00
COC1(C(F)(F)CNS(=O)(=O)C2=CC(F)=CC(C(=O)[O-])=C2)CCCCC1	REAL300017544911	0	45	-1.0	-46.50	372.27	5.13	-41.37
COC1(C(F)(F)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C(F)=C2)CCCCC1	REAL300017544912	0	45	-1.0	-49.00	370.40	5.10	-43.90
COC1(C(F)(F)CNS(=O)(=O)C2=CC=C(O)C(C(=O)[O-])=C2)CCCCC1	REAL300017544913	0	46	-1.0	-52.01	374.66	3.12	-48.89
COC1(C(F)(F)CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2F)CCCCC1	REAL300017544914	0	45	-1.0	-47.46	364.07	4.86	-42.60
COC1(C(F)(F)C[N-]S(=O)(=O)C2=CC(C(=O)[O-])=CC=C2F)CCCCC1	REAL300017544914	1	44	-2.0	-106.23	369.62	4.76	-101.47
COC1(C(F)(F)CNS(=O)(=O)C2=CC=C(CC(=O)[O-])C=C2)CCCCC1	REAL300017544915	0	48	-1.0	-47.97	388.00	5.88	-42.09
COC1(C(F)(F)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2F)CCCCC1	REAL300017544916	0	45	-1.0	-43.79	364.04	4.87	-38.92
COC1(C(F)(F)C[N-]S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2F)CCCCC1	REAL300017544916	1	44	-2.0	-96.32	369.60	4.77	-91.55
COC1(C(F)(F)CNS(=O)(=O)C2=CC=C(C(=O)[O-])S2)CCCCC1	REAL300017544917	0	42	-1.0	-45.83	358.12	4.19	-41.64
COC1(C(F)(F)CNS(=O)(=O)C2=CC=CC(CC(=O)[O-])=C2)CCCCC1	REAL300017544918	0	48	-1.0	-51.40	388.09	5.87	-45.53
COC1(C(F)(F)CNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2F)CCCCC1	REAL300017544919	0	45	-1.0	-51.87	362.20	4.82	-47.05
COC1(C(F)(F)C[N-]S(=O)(=O)C2=CC=CC(C(=O)[O-])=C2F)CCCCC1	REAL300017544919	1	44	-2.0	-113.89	367.75	4.73	-109.16
COC1(C(F)(F)CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2[O-])CCCCC1	REAL300017544920	0	45	-2.0	-104.19	364.25	3.73	-100.46
COC1(C(F)(F)CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2O)CCCCC1	REAL300017544920	1	46	-1.0	-50.08	375.56	2.84	-47.24
COC1(C(F)(F)CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=N2)CCCCC1	REAL300017544921	0	44	-1.0	-46.10	362.06	3.22	-42.88
COC1(C(F)(F)C[N-]S(=O)(=O)C2=CC(C(=O)[O-])=CC=N2)CCCCC1	REAL300017544921	1	43	-2.0	-107.02	360.35	2.82	-104.20
COC1(C(F)(F)CNS(=O)(=O)C2=C(C)NN=C2C(=O)[O-])CCCCC1	REAL300017544922	0	45	-1.0	-59.52	358.77	3.00	-56.52
CCC1=C(S(=O)(=O)NCC(F)(F)C2(OC)CCCCC2)C=C(C(=O)[O-])O1	REAL300017544923	0	48	-1.0	-49.53	384.51	4.84	-44.69
CCN1C=C(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)C=C1C(=O)[O-]	REAL300017544924	0	42	-1.0	-60.28	349.32	4.04	-56.24
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C	REAL300017544925	0	47	-1.0	-59.78	373.76	6.02	-53.76
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCCC2	REAL300017544926	0	48	-1.0	-63.42	371.67	6.45	-56.97
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCC2	REAL300017544927	0	45	-1.0	-58.42	356.49	5.49	-52.93
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Cl	REAL300017544928	0	38	-1.0	-53.53	322.85	3.83	-49.70
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC=C(Cl)C(C(=O)[O-])=C1	REAL300017544929	0	38	-1.0	-55.29	331.34	4.16	-51.13
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300017544930	0	38	-1.0	-61.15	320.89	3.80	-57.35
CC1=CC=C(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)C=C1C(=O)[O-]	REAL300017544931	0	41	-1.0	-62.66	338.49	4.42	-58.24
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300017544932	0	38	-1.0	-55.88	318.82	3.77	-52.11
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)=C1C	REAL300017544933	0	44	-1.0	-61.39	342.16	4.57	-56.82
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC=C(CC(=O)[O-])S1	REAL300017544934	0	38	-1.0	-52.47	333.00	3.72	-48.75
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C	REAL300017544935	0	41	-1.0	-59.36	326.01	4.43	-54.93
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC(C(=O)[O-])=CS1	REAL300017544936	0	35	-1.0	-51.30	312.44	2.76	-48.54
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C	REAL300017544937	0	44	-1.0	-51.11	349.92	5.48	-45.63
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CN(C)C(C(=O)[O-])=C1	REAL300017544938	0	39	-1.0	-60.72	325.08	3.13	-57.59
CC1=C(C(=O)[O-])SC(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)=C1	REAL300017544939	0	38	-1.0	-52.45	330.22	3.50	-48.95
CC1=C(C(=O)[O-])C(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)=C(C)O1	REAL300017544940	0	41	-1.0	-57.30	329.92	3.99	-53.31
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1Cl	REAL300017544941	0	38	-1.0	-54.07	327.86	3.84	-50.23
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C	REAL300017544942	0	41	-1.0	-54.25	320.58	4.35	-49.90
CCC1=CC=C(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)C=C1C(=O)[O-]	REAL300017544943	0	44	-1.0	-56.76	352.75	4.96	-51.80
CC1=CC(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)=CC=C1C(=O)[O-]	REAL300017544944	0	41	-1.0	-57.05	340.93	4.45	-52.60
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Br	REAL300017544945	0	38	-1.0	-51.35	327.25	3.93	-47.42
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC=C(C(=O)[O-])C(C(F)(F)F)=C1	REAL300017544946	0	41	-1.0	-53.15	350.18	4.63	-48.52
CC1=C(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)C=C(C(=O)[O-])S1	REAL300017544947	0	38	-1.0	-60.05	321.24	3.27	-56.78
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C	REAL300017544948	0	41	-1.0	-50.20	333.60	4.27	-45.93
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017544949	0	38	-1.0	-54.47	335.08	4.25	-50.22
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017544950	0	45	-1.0	-49.04	378.34	2.42	-46.62
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C	REAL300017544951	0	46	-1.0	-59.44	374.51	4.90	-54.54
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C	REAL300017544952	0	45	-1.0	-59.49	364.95	4.38	-55.11
COC1=CC=C(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)C=C1CC(=O)[O-]	REAL300017544953	0	45	-1.0	-63.81	368.89	3.90	-59.91
CC1=CC(C)=C(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)C=C1C(=O)[O-]	REAL300017544954	0	44	-1.0	-59.24	341.80	4.91	-54.33
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C	REAL300017544955	0	42	-1.0	-61.65	333.84	2.05	-59.60
COC1=CC(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)=CC(C(=O)[O-])=C1OC	REAL300017544956	0	46	-1.0	-55.23	377.57	3.54	-51.69
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017544957	0	49	-1.0	-49.36	397.33	4.88	-44.48
CCOC1=CC=C(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)C=C1C(=O)[O-]	REAL300017544958	0	45	-1.0	-67.51	367.56	4.75	-62.76
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1	REAL300017544959	0	35	-1.0	-52.35	319.07	3.07	-49.28
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017544960	0	35	-1.0	-55.92	312.13	2.85	-53.07
CC1=C(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)C=C(C(=O)[O-])O1	REAL300017544961	0	38	-1.0	-57.95	314.42	2.98	-54.97
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017544962	0	44	-1.0	-57.61	361.42	3.50	-54.11
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017544963	0	48	-1.0	-56.35	398.18	5.02	-51.33
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017544964	0	42	-1.0	-53.52	367.58	4.63	-48.89
CC1=CC(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)=CC=C1OCC(=O)[O-]	REAL300017544965	0	45	-1.0	-53.83	369.17	4.78	-49.05
CC1=CC(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)=CC=C1OCCCC(=O)[O-]	REAL300017544966	0	51	-1.0	-53.97	411.63	5.71	-48.26
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017544967	0	38	-1.0	-47.48	347.33	4.58	-42.90
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017544968	0	38	-1.0	-48.56	340.11	4.47	-44.09
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1	REAL300017544969	0	35	-1.0	-49.07	331.94	3.59	-45.48
CC1=CC=C(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)C(C)=C1C(=O)[O-]	REAL300017544970	0	44	-1.0	-60.10	343.05	4.64	-55.46
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C	REAL300017544971	0	41	-1.0	-55.44	324.95	4.01	-51.43
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017544972	0	38	-1.0	-52.03	342.91	4.38	-47.65
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017544973	0	38	-1.0	-51.64	328.03	3.83	-47.81
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CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)=C1F	REAL300017544979	0	41	-1.0	-54.87	341.95	4.28	-50.59
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C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017544985	0	44	-1.0	-51.98	365.45	5.43	-46.55
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017544986	0	38	-1.0	-52.93	322.24	3.66	-49.27
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017544987	0	41	-1.0	-52.90	344.05	4.62	-48.28
COC1=CC=C(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)C=C1C(=O)[O-]	REAL300017544988	0	42	-1.0	-66.86	345.31	3.85	-63.01
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017544989	0	42	-1.0	-53.58	351.56	4.10	-49.48
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C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017544994	0	46	-1.0	-52.25	385.69	5.30	-46.95
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017544995	0	38	-1.0	-44.27	327.66	3.72	-40.55
CC1=CC(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)=CC(C(=O)[O-])=C1C	REAL300017544996	0	44	-1.0	-53.81	352.72	4.82	-48.99
C[C@@H](C(=O)N(C)C)N(C)S(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017544997	0	40	-1.0	-48.42	349.81	4.43	-43.99
COC1=CC(S(=O)(=O)N(C)[C@@H](C)C(=O)N(C)C)=C(Cl)C=C1C(=O)[O-]	REAL300017544998	0	42	-1.0	-54.92	350.67	4.03	-50.89
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O=C([O-])COCCCNS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017548556	0	44	-1.0	-55.20	375.88	4.40	-50.80
O=C([O-])COCCCNS(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017548557	0	50	-1.0	-50.53	378.63	4.63	-45.90
CC1=NC2=C(S(=O)(=O)NCCCOCC(=O)[O-])C=CC=C2C=C1	REAL300017548558	0	40	-1.0	-56.63	344.72	4.63	-52.00
O=C([O-])COCCCNS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017548559	0	40	-1.0	-59.43	356.42	4.85	-54.58
O=C([O-])COCCCNS(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017548560	0	43	-1.0	-53.63	368.65	1.50	-52.13
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548561	0	46	-1.0	-54.66	405.76	4.10	-50.56
CCCN1C=NC(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548562	0	38	-1.0	-56.15	338.82	3.70	-52.45
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CC1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C1Cl	REAL300017548566	0	35	-1.0	-50.48	326.97	4.05	-46.43
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CC1=CSC(C2=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C2)=N1	REAL300017548568	0	41	-1.0	-53.20	377.74	4.43	-48.77
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C1F	REAL300017548569	0	38	-1.0	-53.45	359.39	3.82	-49.63
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-]CCCOCC(=O)[O-])=C1F	REAL300017548569	1	37	-2.0	-103.35	364.38	3.75	-99.60
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548570	0	41	-1.0	-54.32	364.78	3.98	-50.34
CC1=C(Br)C=CC=C1CS(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548571	0	38	-1.0	-54.31	347.69	4.83	-49.48
O=C([O-])COCCCNS(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017548572	0	35	-1.0	-53.53	335.13	4.18	-49.35
O=C([O-])COCCCNS(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017548573	0	32	-1.0	-49.45	329.52	4.09	-45.36
CC1=CC(C(N)=O)=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548574	0	39	-1.0	-58.75	347.43	0.39	-58.36
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548575	0	47	-1.0	-55.24	401.36	5.30	-49.94
CCC1CCN(S(=O)(=O)NCCCOCC(=O)[O-])CC1	REAL300017548576	0	43	-1.0	-50.85	348.64	3.41	-47.44
O=C([O-])COCCCNS(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017548577	0	38	-1.0	-54.64	343.17	4.53	-50.11
O=C([O-])COCCCNS(=O)(=O)CCC1=CC=CC=C1F	REAL300017548578	0	38	-1.0	-54.72	342.32	4.50	-50.22
O=C([O-])COCCCNS(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017548579	0	38	-1.0	-53.78	349.44	4.82	-48.96
COC1=CC2=C(C=C1S(=O)(=O)NCCCOCC(=O)[O-])C(=O)NCCC2	REAL300017548580	0	47	-1.0	-60.17	388.13	1.87	-58.30
CC(=O)N1CCC2=C(C=C(S(=O)(=O)NCCCOCC(=O)[O-])S2)C1	REAL300017548581	0	43	-1.0	-56.52	381.84	3.42	-53.10
CC1=C(S(=O)(=O)NCCCOCC(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017548582	0	39	-1.0	-53.23	361.74	5.24	-47.99
COC1CCN(S(=O)(=O)NCCCOCC(=O)[O-])CC1	REAL300017548583	0	41	-1.0	-51.57	340.13	1.05	-50.52
O=C([O-])COCCCNS(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017548584	0	35	-1.0	-53.10	338.35	4.30	-48.80
CCC(C)OC1=CC=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548585	0	45	-1.0	-52.91	381.53	4.62	-48.29
CC(CC(F)(F)F)CS(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548586	0	37	-1.0	-55.59	326.75	3.18	-52.41
O=C([O-])COCCCNS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017548587	0	39	-1.0	-56.25	357.73	4.76	-51.49
CC1=COC(C2=CC=C(C)C(S(=O)(=O)NCCCOCC(=O)[O-])=C2)=N1	REAL300017548588	0	44	-1.0	-55.08	384.20	2.96	-52.12
COC1=CC(F)=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548589	0	36	-1.0	-51.65	318.42	2.85	-48.80
COC(=O)C1=C(C)C=C(S(=O)(=O)NCCCOCC(=O)[O-])O1	REAL300017548590	0	38	-1.0	-52.91	348.93	2.33	-50.58
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]CCCOCC(=O)[O-])O1	REAL300017548590	1	37	-2.0	-97.72	346.69	1.95	-95.77
CCC1=NC(S(=O)(=O)NCCCOCC(=O)[O-])=CN1CC1CC1	REAL300017548591	0	45	-1.0	-55.38	383.59	4.88	-50.50
CC(=O)N1CC2=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C2C1	REAL300017548592	0	43	-1.0	-58.63	374.94	3.42	-55.21
O=C([O-])COCCCNS(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017548593	0	35	-1.0	-51.51	331.24	2.46	-49.05
O=C([O-])COCCCNS(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017548594	0	35	-1.0	-59.30	340.96	2.76	-56.54
CCCOC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1C(C)C	REAL300017548595	0	51	-1.0	-51.27	422.96	6.01	-45.26
CC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017548596	0	40	-1.0	-53.75	354.63	5.42	-48.33
CN1N=CC(C2CC2)=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548597	0	39	-1.0	-50.99	338.06	2.84	-48.15
O=C([O-])COCCCNS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017548598	0	45	-1.0	-51.87	392.46	5.28	-46.59
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017548599	0	46	-1.0	-54.59	408.98	6.31	-48.28
COC(CS(=O)(=O)NCCCOCC(=O)[O-])C1=CC=C(F)C=C1	REAL300017548600	0	42	-1.0	-54.90	373.31	4.07	-50.83
O=C([O-])COCCCNS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017548601	0	44	-1.0	-55.79	375.56	4.39	-51.40
COC(=O)NC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1Cl	REAL300017548602	0	40	-1.0	-52.93	373.40	1.86	-51.07
COC(=O)C1=CC=CC2=C(S(=O)(=O)NCCCOCC(=O)[O-])C=CC=C12	REAL300017548603	0	44	-1.0	-54.04	382.57	5.82	-48.22
COC(=O)NC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1C	REAL300017548604	0	43	-1.0	-55.32	377.21	2.15	-53.17
O=C([O-])COCCCNS(=O)(=O)CC1(C(F)F)CCCC1	REAL300017548605	0	41	-1.0	-51.99	337.88	4.30	-47.69
CCOC1(CS(=O)(=O)NCCCOCC(=O)[O-])CCOCC1	REAL300017548606	0	46	-1.0	-54.73	369.09	1.70	-53.03
CCOC(CS(=O)(=O)NCCCOCC(=O)[O-])C1CC1	REAL300017548607	0	42	-1.0	-53.77	355.58	3.27	-50.50
COC(=O)C1=CC(F)=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C1F	REAL300017548608	0	38	-1.0	-53.57	349.06	3.38	-50.19
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-]CCCOCC(=O)[O-])=C1F	REAL300017548608	1	37	-2.0	-102.94	354.06	3.31	-99.63
CC(=O)N1CCC2=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C(Cl)C=C21	REAL300017548609	0	43	-1.0	-59.94	372.06	4.03	-55.91
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548610	0	35	-1.0	-51.11	333.11	1.57	-49.54
O=C([O-])COCCCNS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017548611	0	43	-1.0	-53.02	392.13	7.06	-45.96
CC1=CC(Br)=C(F)C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548612	0	35	-1.0	-50.35	333.28	4.52	-45.83
CC1=CC=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C1Br	REAL300017548613	0	35	-1.0	-52.06	326.16	4.27	-47.79
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548614	0	38	-1.0	-57.39	350.23	4.09	-53.30
O=C([O-])COCCCNS(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017548615	0	40	-1.0	-53.63	349.54	0.70	-52.93
COC1=CC(Br)=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548616	0	36	-1.0	-51.19	342.29	2.88	-48.31
COC1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017548617	0	38	-1.0	-54.65	347.02	3.70	-50.95
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548618	0	38	-1.0	-51.51	346.12	4.77	-46.74
COCCN1C=C(S(=O)(=O)NCCCOCC(=O)[O-])C=N1	REAL300017548619	0	39	-1.0	-54.03	351.24	0.57	-53.46
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548620	0	45	-1.0	-53.11	382.60	4.46	-48.65
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017548621	0	39	-1.0	-56.29	355.87	3.50	-52.79
O=C([O-])COCCCNS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017548622	0	40	-1.0	-58.61	364.97	5.13	-53.48
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017548623	0	32	-1.0	-50.93	318.51	3.62	-47.31
O=C([O-])COCCCNS(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017548624	0	35	-1.0	-54.86	326.98	3.77	-51.09
O=C([O-])COCCCNS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017548625	0	39	-1.0	-64.83	356.12	0.82	-64.01
CCN1C(=O)OC2=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C21	REAL300017548626	0	41	-1.0	-57.01	367.43	3.92	-53.09
CC1=C(Br)C=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548627	0	35	-1.0	-50.62	324.94	4.25	-46.37
COCC1=CC=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548628	0	39	-1.0	-51.38	338.03	3.08	-48.30
COC1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C1Br	REAL300017548629	0	36	-1.0	-51.35	341.43	2.93	-48.42
CS(=O)(=O)C1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C(Cl)S1	REAL300017548630	0	35	-1.0	-56.89	349.73	-0.35	-57.24
O=C([O-])COCCCNS(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017548631	0	35	-1.0	-57.26	335.45	2.01	-55.25
CC1(C)CC2=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C2O1	REAL300017548632	0	43	-1.0	-52.19	368.96	4.21	-47.98
CCC1=CC=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548633	0	38	-1.0	-51.54	334.39	4.39	-47.15
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1F	REAL300017548634	0	40	-1.0	-56.92	370.46	-0.27	-57.19
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1F	REAL300017548635	0	43	-1.0	-55.94	391.92	0.63	-55.31
CCC(=O)NCC1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C1OC	REAL300017548636	0	49	-1.0	-57.57	422.41	2.12	-55.45
CCC1=CC=C(CS(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548637	0	41	-1.0	-54.41	358.14	5.11	-49.30
COC1=CC=C(Br)C(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548638	0	36	-1.0	-52.38	337.44	3.00	-49.38
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017548639	0	47	-1.0	-54.87	405.26	3.40	-51.47
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548640	0	41	-1.0	-59.20	373.67	1.38	-57.82
O=C([O-])COCCCNS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017548641	0	34	-1.0	-51.67	339.77	2.87	-48.80
CC(=O)C1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C1Br	REAL300017548642	0	37	-1.0	-53.50	350.57	4.07	-49.43
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548643	0	37	-1.0	-57.49	334.35	3.42	-54.07
N#CC1=CC(Br)=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548644	0	33	-1.0	-51.89	333.62	3.96	-47.93
CCOC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1Br	REAL300017548645	0	39	-1.0	-52.39	363.27	3.85	-48.54
O=C([O-])COCCCNS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017548646	0	46	-1.0	-59.41	408.74	2.39	-57.02
O=C([O-])COCCCNS(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017548647	0	35	-1.0	-55.92	325.89	3.74	-52.18
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548648	0	45	-1.0	-51.99	402.43	4.58	-47.41
CC1(C)CN(S(=O)(=O)NCCCOCC(=O)[O-])CCO1	REAL300017548649	0	41	-1.0	-50.87	337.66	1.16	-49.71
COC1=C(C)C=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1C	REAL300017548650	0	42	-1.0	-51.75	365.07	3.84	-47.91
CC(C)CCOC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548651	0	48	-1.0	-51.45	403.42	5.29	-46.16
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017548652	0	46	-1.0	-51.44	386.14	5.18	-46.26
CC(C)COC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548653	0	45	-1.0	-51.58	384.46	4.68	-46.90
CCCOC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548654	0	42	-1.0	-51.65	364.36	3.98	-47.67
COC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1Cl	REAL300017548655	0	36	-1.0	-52.74	337.02	2.82	-49.92
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017548656	0	36	-1.0	-52.99	346.78	3.09	-49.90
COC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1C	REAL300017548657	0	39	-1.0	-52.12	341.07	3.00	-49.12
CC1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C1OC(C)C	REAL300017548658	0	45	-1.0	-51.72	380.86	4.55	-47.17
COC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C(C)=C1	REAL300017548659	0	39	-1.0	-51.83	335.66	3.16	-48.67
COCCOC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548660	0	43	-1.0	-54.09	376.48	2.45	-51.64
COCCOC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1C	REAL300017548661	0	46	-1.0	-53.93	396.55	3.19	-50.74
O=C([O-])COCCCNS(=O)(=O)CC1=CC=CC=C1F	REAL300017548662	0	35	-1.0	-55.95	320.56	3.70	-52.25
C=CCNC(=O)C1=CC=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548663	0	43	-1.0	-59.27	382.25	2.62	-56.65
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017548664	0	47	-1.0	-56.18	397.61	2.46	-53.72
CN(C)C(=O)C1=CC=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548665	0	42	-1.0	-59.79	363.32	2.81	-56.98
CC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C(Br)=C1	REAL300017548666	0	35	-1.0	-51.61	329.38	4.36	-47.25
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548667	0	38	-1.0	-58.80	353.87	0.53	-58.27
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548668	0	38	-1.0	-53.92	352.43	4.96	-48.96
N#CC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1Cl	REAL300017548669	0	33	-1.0	-53.09	327.71	3.76	-49.33
CC1=CC(Br)=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548670	0	35	-1.0	-49.93	327.49	4.47	-45.46
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NCCCOCC(=O)[O-])=C1C	REAL300017548671	0	40	-1.0	-57.46	342.68	5.69	-51.77
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548672	0	38	-1.0	-54.20	347.88	3.66	-50.54
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548673	0	41	-1.0	-59.56	366.93	1.37	-58.19
N#CC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C(C(F)(F)F)=C1	REAL300017548674	0	36	-1.0	-53.49	337.10	4.93	-48.56
N#CC1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C1Cl	REAL300017548675	0	33	-1.0	-53.14	327.73	3.76	-49.38
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548676	0	48	-1.0	-55.87	403.72	4.73	-51.14
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017548677	0	44	-1.0	-56.31	400.50	0.81	-55.50
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548678	0	40	-1.0	-56.80	368.10	-0.87	-57.67
CC(=O)NCCC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])S1	REAL300017548679	0	42	-1.0	-59.10	387.59	1.89	-57.21
COC(=O)C1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])O1	REAL300017548680	0	35	-1.0	-53.03	331.04	1.75	-51.28
COC(=O)C1=CC=C(S(=O)(=O)[N-]CCCOCC(=O)[O-])O1	REAL300017548680	1	34	-2.0	-96.98	328.80	1.37	-95.61
CC1=NC(C)=C(S(=O)(=O)NCCCOCC(=O)[O-])S1	REAL300017548681	0	34	-1.0	-51.38	316.73	1.52	-49.86
O=C([O-])COCCC[N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017548682	0	33	-2.0	-114.73	315.24	4.31	-110.42
O=C([O-])COCCCNS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017548682	1	34	-1.0	-58.75	313.32	4.33	-54.42
O=C([O-])COCCCNS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017548683	0	35	-1.0	-54.08	348.73	4.67	-49.41
CCOC(=O)C1=C(C)C(S(=O)(=O)NCCCOCC(=O)[O-])=C(C)N1	REAL300017548684	0	45	-1.0	-54.42	387.50	3.63	-50.79
O=C([O-])COCCCNS(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017548685	0	32	-1.0	-53.18	308.34	3.78	-49.40
O=C([O-])COCCC[N-]S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017548685	1	31	-2.0	-105.09	308.89	3.52	-101.57
CC1=NC(C2=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])S2)=CS1	REAL300017548686	0	38	-1.0	-52.98	370.94	3.52	-49.46
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017548687	0	52	-1.0	-51.40	426.06	6.58	-44.82
O=C([O-])COCCCNS(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017548688	0	42	-1.0	-57.52	388.76	2.53	-54.99
COC(=O)C1=CC=C(C)C(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548689	0	41	-1.0	-55.60	361.79	4.40	-51.20
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017548690	0	34	-1.0	-54.15	325.74	4.96	-49.19
COC1=CC(F)=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1OC	REAL300017548691	0	40	-1.0	-52.79	348.44	1.91	-50.88
COC1=CC(C)=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1OC	REAL300017548692	0	43	-1.0	-53.52	364.96	3.07	-50.45
O=C([O-])COCCC[N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017548693	0	33	-2.0	-101.37	339.98	5.31	-96.06
O=C([O-])COCCCNS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017548693	1	34	-1.0	-52.22	340.01	5.69	-46.53
CC1=CC2=CC=CN=C2C(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548694	0	40	-1.0	-56.19	345.06	4.73	-51.46
O=C([O-])COCCCNS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017548695	0	35	-1.0	-55.89	331.02	3.86	-52.03
CN1C=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1C(N)=O	REAL300017548696	0	37	-1.0	-56.38	333.45	-0.89	-57.27
CC1=CC(Cl)=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548697	0	35	-1.0	-50.03	322.92	4.36	-45.67
CCOC(=O)C1CCCN1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548698	0	43	-1.0	-54.22	366.90	3.35	-50.87
CNC(=O)C1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CN1C	REAL300017548699	0	40	-1.0	-56.44	355.39	0.60	-55.84
COC1=CC(C)=C(S(=O)(=O)NCCCOCC(=O)[O-])C(C)=C1	REAL300017548700	0	42	-1.0	-51.03	347.06	3.73	-47.30
O=C([O-])COCCCNS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017548701	0	40	-1.0	-55.09	352.95	2.19	-52.90
COC(=O)C1=CC=C(CS(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548702	0	41	-1.0	-57.77	370.06	4.34	-53.43
COC(=O)C1CCN(S(=O)(=O)NCCCOCC(=O)[O-])CC1	REAL300017548703	0	43	-1.0	-54.85	362.35	2.66	-52.19
O=C([O-])COCCCNS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017548704	0	43	-1.0	-55.02	367.00	3.09	-51.93
COC(=O)C1=CC=CC(CS(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548705	0	41	-1.0	-59.41	370.07	4.33	-55.08
CCOC(=O)C1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])O1	REAL300017548706	0	38	-1.0	-52.86	352.90	2.67	-50.19
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]CCCOCC(=O)[O-])O1	REAL300017548706	1	37	-2.0	-97.13	350.66	2.29	-94.84
COC(=O)CCOC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548707	0	45	-1.0	-54.81	398.32	4.03	-50.78
COC1=CC(C)=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1C	REAL300017548708	0	42	-1.0	-51.78	356.61	3.78	-48.00
O=C([O-])COCCCNS(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017548709	0	36	-1.0	-59.67	329.85	3.33	-56.34
CCOC(=O)CCCS(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548710	0	40	-1.0	-59.45	354.16	3.17	-56.28
O=C([O-])COCCCNS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017548711	0	35	-1.0	-53.42	329.21	5.10	-48.32
O=C([O-])COCCC[N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017548711	1	34	-2.0	-104.24	327.71	4.72	-99.52
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017548712	0	34	-1.0	-53.93	330.31	5.06	-48.87
O=C([O-])COCCC[N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017548712	1	33	-2.0	-103.09	329.09	4.80	-98.29
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548713	0	37	-1.0	-58.12	325.16	5.30	-52.82
O=C([O-])COCCCNS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017548714	0	34	-1.0	-50.96	336.19	4.36	-46.60
O=C([O-])COCCCNS(=O)(=O)C1=C(Br)C=CS1	REAL300017548715	0	29	-1.0	-51.78	299.65	2.37	-49.41
O=C([O-])COCCC[N-]S(=O)(=O)C1=C(Br)C=CS1	REAL300017548715	1	28	-2.0	-99.28	301.56	2.15	-97.13
O=C([O-])COCCCNS(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017548716	0	36	-1.0	-55.24	329.32	3.32	-51.92
CC1=C(S(=O)(=O)NCCCOCC(=O)[O-])C2=CC=CN=C2C=C1	REAL300017548717	0	40	-1.0	-52.54	337.43	4.14	-48.40
O=C([O-])COCCCNS(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017548718	0	34	-1.0	-56.87	326.96	2.31	-54.56
O=C([O-])COCCCNS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017548719	0	40	-1.0	-55.09	349.55	1.89	-53.20
O=C([O-])COCCCNS(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017548720	0	31	-1.0	-49.57	309.70	1.74	-47.83
O=C([O-])COCCC[N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017548720	1	30	-2.0	-94.55	318.86	1.89	-92.66
O=C([O-])COCCCNS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017548721	0	34	-1.0	-51.61	317.98	3.38	-48.23
O=C([O-])COCCCNS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017548722	0	34	-1.0	-52.65	335.90	4.09	-48.56
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548723	0	41	-1.0	-57.04	370.44	1.42	-55.62
CCN1C=C(S(=O)(=O)NCCCOCC(=O)[O-])C([N+](=O)[O-])=N1	REAL300017548724	0	37	-1.0	-59.10	341.51	3.84	-55.26
CCN1C=C(S(=O)(=O)[N-]CCCOCC(=O)[O-])C([N+](=O)[O-])=N1	REAL300017548724	1	36	-2.0	-106.99	339.57	3.46	-103.53
O=C([O-])COCCCNS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017548725	0	34	-1.0	-59.12	324.69	4.33	-54.79
O=C([O-])COCCC[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017548725	1	33	-2.0	-109.45	322.66	3.97	-105.48
O=C([O-])COCCCNS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017548726	0	34	-1.0	-51.78	326.12	3.70	-48.08
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017548727	0	39	-1.0	-53.68	362.41	3.65	-50.03
O=C([O-])COCCCNS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017548728	0	34	-1.0	-53.88	330.30	5.05	-48.83
O=C([O-])COCCC[N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017548728	1	33	-2.0	-105.17	329.09	4.80	-100.37
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017548729	0	46	-1.0	-52.97	402.75	6.24	-46.73
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C(F)=C1	REAL300017548730	0	40	-1.0	-59.97	363.29	-0.59	-60.56
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C(F)=C1	REAL300017548730	1	39	-2.0	-94.55	360.04	-0.50	-95.05
CCC(=O)C1=CC=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548731	0	40	-1.0	-58.42	354.58	4.23	-54.19
CCOC(=O)N1CCN(S(=O)(=O)NCCCOCC(=O)[O-])CC1	REAL300017548732	0	45	-1.0	-54.80	377.09	1.69	-53.11
COC1=C(S(=O)(=O)NCCCOCC(=O)[O-])C2=CC=C(Cl)N=C2C=C1	REAL300017548733	0	41	-1.0	-54.14	370.55	4.19	-49.95
O=C([O-])COCCCNS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017548734	0	42	-1.0	-55.11	377.47	4.51	-50.60
O=C([O-])COCCCNS(=O)(=O)C1=CN=C2NC=CC=C12	REAL300017548735	0	35	-1.0	-64.06	319.69	2.16	-61.90
CC(C)CCN(CCC(C)C)S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548736	0	54	-1.0	-50.54	423.71	5.67	-44.87
CC1=CC=CC(CS(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548737	0	38	-1.0	-54.68	336.66	4.34	-50.34
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548738	0	40	-1.0	-59.16	368.57	-0.42	-59.58
O=C([O-])COCCCNS(=O)(=O)CC1=CC=CC(F)=C1	REAL300017548739	0	35	-1.0	-55.47	321.66	3.74	-51.73
CC1=CC=CC=C1CS(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548740	0	38	-1.0	-54.20	331.05	4.25	-49.95
CS(=O)(=O)C1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C1F	REAL300017548741	0	38	-1.0	-58.70	356.60	0.50	-58.20
CCOC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C2=CC=CC=C12	REAL300017548742	0	45	-1.0	-53.13	382.72	5.60	-47.53
CCOC1=CC=C(C)C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548743	0	42	-1.0	-53.13	355.28	4.37	-48.76
O=C([O-])COCCCNS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017548744	0	37	-1.0	-62.45	339.78	3.14	-59.31
O=C([O-])COCCCNS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017548745	0	39	-1.0	-54.92	352.06	4.08	-50.84
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017548746	0	34	-1.0	-53.79	335.90	4.08	-49.71
N#CC1=C(F)C=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548747	0	33	-1.0	-56.31	302.99	2.74	-53.57
CCOCCOC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548748	0	46	-1.0	-54.08	398.34	3.42	-50.66
CCCCCOC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548749	0	48	-1.0	-51.50	407.35	5.54	-45.96
O=C([O-])COCCCNS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017548750	0	34	-1.0	-57.42	321.26	4.85	-52.57
O=C([O-])COCCC[N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017548750	1	33	-2.0	-111.15	322.94	4.81	-106.34
COC(=O)C1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C1F	REAL300017548751	0	38	-1.0	-54.89	350.83	3.63	-51.26
COC(=O)C1=CC=C(OC)C(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548752	0	42	-1.0	-57.22	366.67	3.43	-53.79
COC(=O)CC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])S1	REAL300017548753	0	38	-1.0	-56.13	360.86	3.57	-52.56
COC(=O)C1=CSC(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548754	0	35	-1.0	-54.47	339.54	2.63	-51.84
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548755	0	44	-1.0	-55.37	377.83	5.03	-50.34
COC(=O)C1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C1Cl	REAL300017548756	0	38	-1.0	-53.55	358.82	4.00	-49.55
COC(=O)C1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C1C	REAL300017548757	0	41	-1.0	-53.06	362.33	4.14	-48.92
COC(=O)C1=CC=C(F)C(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548758	0	38	-1.0	-54.99	344.49	3.35	-51.64
O=C([O-])COCCCNS(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017548759	0	42	-1.0	-51.30	347.16	5.63	-45.67
O=C([O-])COCCCNS(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017548760	0	38	-1.0	-55.09	339.87	4.77	-50.32
O=C([O-])COCCCNS(=O)(=O)C1=CN=CC(Br)=C1	REAL300017548761	0	31	-1.0	-50.47	307.81	1.76	-48.71
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017548762	0	36	-1.0	-50.65	347.88	4.42	-46.23
O=C([O-])COCCCNS(=O)(=O)C1=CC=C2COCC2=C1	REAL300017548763	0	37	-1.0	-52.31	327.46	2.26	-50.05
O=C([O-])COCCCNS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017548764	0	37	-1.0	-54.39	342.17	-1.58	-55.97
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C2S1	REAL300017548765	0	46	-1.0	-52.65	404.48	4.91	-47.74
COC(=O)CC1(CS(=O)(=O)NCCCOCC(=O)[O-])CC1	REAL300017548766	0	41	-1.0	-53.92	356.65	3.49	-50.43
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548767	0	37	-1.0	-54.11	348.45	3.07	-51.04
CC1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C(F)C=C1F	REAL300017548768	0	35	-1.0	-50.18	316.47	3.40	-46.78
COC1=CC(C)=C(Br)C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548769	0	39	-1.0	-52.73	351.47	3.97	-48.76
CC(C)N1N=CC2=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C21	REAL300017548770	0	44	-1.0	-54.01	382.22	4.49	-49.52
CCCCCCN1C=C(S(=O)(=O)NCCCOCC(=O)[O-])C(=O)NC1=O	REAL300017548771	0	50	-1.0	-58.06	422.48	3.57	-54.49
CCCCCCN1C=C(S(=O)(=O)[N-]CCCOCC(=O)[O-])C(=O)NC1=O	REAL300017548771	1	49	-2.0	-104.72	425.47	3.33	-101.39
CC1=CN(C2=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C2F)N=C1	REAL300017548772	0	42	-1.0	-57.45	376.11	4.99	-52.46
COC(=O)C1=CC(OC)=C(S(=O)(=O)NCCCOCC(=O)[O-])S1	REAL300017548773	0	39	-1.0	-54.79	365.02	1.89	-52.90
CCS(=O)(=O)NCCS(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548774	0	39	-1.0	-61.64	355.34	-2.29	-63.93
CC1=CC(F)=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1F	REAL300017548775	0	35	-1.0	-50.95	316.47	3.41	-47.54
CC1=CC(Cl)=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017548776	0	37	-1.0	-51.98	337.43	4.20	-47.78
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(Br)O1	REAL300017548777	0	29	-1.0	-51.03	295.87	1.68	-49.35
O=C([O-])COCCC[N-]S(=O)(=O)C1=CC=C(Br)O1	REAL300017548777	1	28	-2.0	-96.41	293.63	1.30	-95.11
CC1=C(S(=O)(=O)NCCCOCC(=O)[O-])OC2=CC=C(F)C=C12	REAL300017548778	0	38	-1.0	-52.05	345.26	4.23	-47.82
O=C([O-])COCCCNS(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017548779	0	29	-1.0	-48.36	308.56	2.78	-45.58
O=C([O-])COCCC[N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017548779	1	28	-2.0	-94.16	316.73	2.84	-91.32
O=C([O-])COCCCNS(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017548780	0	35	-1.0	-51.35	336.82	4.45	-46.90
O=C([O-])COCCCNS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017548781	0	35	-1.0	-51.06	347.13	4.89	-46.17
CC1=C(S(=O)(=O)NCCCOCC(=O)[O-])C2=CC(Cl)=CC=C2S1	REAL300017548782	0	38	-1.0	-51.61	355.34	5.70	-45.91
O=C([O-])COCCCNS(=O)(=O)C1=CSC2=CC=C(Cl)C=C12	REAL300017548783	0	35	-1.0	-51.50	334.25	4.36	-47.14
O=C([O-])COCCCNS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017548784	0	38	-1.0	-53.08	338.14	5.77	-47.31
O=C([O-])COCCCNS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017548785	0	38	-1.0	-54.58	349.24	5.82	-48.76
CCOC(=O)C1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CN1C	REAL300017548786	0	42	-1.0	-57.17	374.54	3.98	-53.19
CCOC(=O)C1CC2=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C2O1	REAL300017548787	0	46	-1.0	-56.19	404.98	5.20	-50.99
CS(=O)(=O)C1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1F	REAL300017548788	0	38	-1.0	-57.89	356.60	0.50	-57.39
CS(=O)(=O)CC1=CC=C(Cl)C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548789	0	41	-1.0	-59.09	380.65	2.89	-56.20
CN1N=CN=C1COC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548790	0	45	-1.0	-58.15	398.91	4.53	-53.62
CC1=C(S(=O)(=O)NCCCOCC(=O)[O-])SC2=CC=CC(F)=C12	REAL300017548791	0	38	-1.0	-52.94	347.10	4.83	-48.11
O=C([O-])COCCCNS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017548792	0	43	-1.0	-60.68	391.50	0.02	-60.66
N#CC1=CC(F)=C(S(=O)(=O)[N-]CCCOCC(=O)[O-])C(F)=C1	REAL300017548793	0	32	-2.0	-98.91	318.55	3.25	-95.66
N#CC1=CC(F)=C(S(=O)(=O)NCCCOCC(=O)[O-])C(F)=C1	REAL300017548793	1	33	-1.0	-52.69	320.79	3.63	-49.06
CC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1N(C)C	REAL300017548794	0	43	-1.0	-51.56	366.40	3.62	-47.94
CN1C(Cl)=NC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548795	0	32	-1.0	-51.33	306.48	1.91	-49.42
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548796	0	37	-1.0	-53.43	346.88	4.90	-48.53
CSC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1Cl	REAL300017548797	0	36	-1.0	-52.26	346.71	4.43	-47.83
CN1C=C(S(=O)(=O)NCCCOCC(=O)[O-])N=C1Cl	REAL300017548798	0	32	-1.0	-55.89	311.68	1.78	-54.11
N#CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548799	0	35	-1.0	-61.24	321.64	3.11	-58.13
O=C([O-])COCCCNS(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017548800	0	44	-1.0	-55.68	392.58	5.45	-50.23
CN(C)C1=CC=C(Br)C(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548801	0	40	-1.0	-52.10	359.43	4.10	-48.00
CC1=NN2C=C(S(=O)(=O)NCCCOCC(=O)[O-])C=NC2=C1Cl	REAL300017548802	0	37	-1.0	-54.63	350.94	2.80	-51.83
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548803	0	38	-1.0	-53.15	352.25	4.97	-48.18
CCC1=NN(C)C(CC)=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548804	0	44	-1.0	-52.93	365.33	3.43	-49.50
CCC1=NOC2=NC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C12	REAL300017548805	0	39	-1.0	-55.52	352.73	0.67	-54.85
CC1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC([N+](=O)[O-])=C1F	REAL300017548806	0	37	-1.0	-54.36	344.56	4.27	-50.09
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548807	0	38	-1.0	-53.32	341.92	4.54	-48.78
O=C([O-])COCCCNS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017548808	0	35	-1.0	-64.38	328.73	2.81	-61.57
NC(=O)COC1=CC=C(Cl)C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548809	0	40	-1.0	-61.98	363.63	1.08	-60.90
O=C([O-])COCCCNS(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017548810	0	31	-1.0	-49.18	305.46	1.65	-47.53
O=C([O-])COCCC[N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017548810	1	30	-2.0	-92.06	314.69	1.76	-90.30
COC(=O)C1CCCCC1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548811	0	44	-1.0	-54.97	363.34	4.60	-50.37
COC(=O)C1(C2=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C2)CC1	REAL300017548812	0	45	-1.0	-54.51	389.83	5.59	-48.92
O=C([O-])COCCCNS(=O)(=O)C1=CN2CCCCC2=N1	REAL300017548813	0	39	-1.0	-56.97	337.28	2.99	-53.98
N#CC1=CC(Cl)=CC=C1CS(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548814	0	36	-1.0	-57.04	350.28	4.42	-52.62
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017548815	0	38	-1.0	-52.12	360.11	1.05	-51.07
O=C([O-])COCCCNS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017548816	0	41	-1.0	-59.11	357.83	6.75	-52.36
CCC1=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C(C(=O)OC)O1	REAL300017548817	0	41	-1.0	-53.36	370.73	3.29	-50.07
O=C([O-])COCCCNS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017548818	0	49	-1.0	-59.44	408.74	4.87	-54.57
COC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C(C)=C1F	REAL300017548819	0	39	-1.0	-52.77	340.69	3.19	-49.58
O=C([O-])COCCCNS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017548820	0	52	-1.0	-57.08	410.85	4.55	-52.53
O=C([O-])COCCCNS(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017548821	0	46	-1.0	-57.82	384.89	3.21	-54.61
O=C([O-])COCCCNS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017548822	0	43	-1.0	-57.51	390.49	3.74	-53.77
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548823	0	40	-1.0	-53.58	363.73	5.11	-48.47
N#CC1(CS(=O)(=O)NCCCOCC(=O)[O-])CCCCC1	REAL300017548824	0	42	-1.0	-60.84	346.51	3.85	-56.99
CC1(CS(=O)(=O)NCCCOCC(=O)[O-])CCCCC1	REAL300017548825	0	44	-1.0	-52.33	341.33	4.47	-47.86
O=C([O-])COCCCNS(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017548826	0	41	-1.0	-52.70	353.55	4.38	-48.32
O=C([O-])COCCCNS(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017548827	0	35	-1.0	-54.97	330.56	1.80	-53.17
COC1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C1F	REAL300017548828	0	36	-1.0	-52.06	327.23	2.33	-49.73
COCCOC1=CC=C(F)C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548829	0	43	-1.0	-55.62	381.66	3.04	-52.58
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548830	0	46	-1.0	-53.81	399.15	4.17	-49.64
CC(C)C1=CC=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548831	0	41	-1.0	-51.42	345.45	5.05	-46.37
O=C([O-])COCCCNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017548832	0	46	-1.0	-52.29	398.38	6.33	-45.96
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C2O1	REAL300017548833	0	47	-1.0	-53.77	415.20	5.63	-48.14
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548834	0	44	-1.0	-55.51	382.80	5.44	-50.07
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017548835	0	32	-1.0	-50.55	315.24	3.57	-46.98
O=C([O-])COCCC[N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017548835	1	31	-2.0	-94.92	324.42	3.71	-91.21
CC1=C(Cl)SC(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548836	0	32	-1.0	-49.88	320.47	3.18	-46.70
COC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C(F)=C1	REAL300017548837	0	36	-1.0	-52.56	319.23	2.00	-50.56
CC1=CC=C(C)C(S(=O)(=O)NCCCOCC(=O)[O-])=C1[N+](=O)[O-]	REAL300017548838	0	40	-1.0	-58.61	347.67	5.93	-52.68
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017548839	0	38	-1.0	-53.33	352.51	4.75	-48.58
CC1=C([N+](=O)[O-])C(C)=C([N+](=O)[O-])C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548840	0	42	-1.0	-50.64	377.14	5.93	-44.71
CCC1=CC=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548841	0	38	-1.0	-51.15	322.98	4.74	-46.41
COC(=O)NC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548842	0	40	-1.0	-55.84	358.66	1.18	-54.66
CN(C)C1=CC=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548843	0	40	-1.0	-52.57	342.62	3.34	-49.23
O=C([O-])COCCCNS(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017548844	0	38	-1.0	-53.28	337.20	3.46	-49.82
O=C([O-])COCCCNS(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017548846	0	35	-1.0	-52.92	323.68	3.83	-49.09
O=C([O-])COCCCNS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017548847	0	35	-1.0	-49.89	346.97	4.47	-45.42
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017548848	0	35	-1.0	-50.61	328.49	3.71	-46.90
CC1=CC(Br)=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548849	0	35	-1.0	-50.68	334.21	4.24	-46.44
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548850	0	43	-1.0	-57.13	357.45	0.94	-56.19
CSC1=CC=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548851	0	36	-1.0	-53.13	315.83	3.13	-50.00
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548852	0	43	-1.0	-57.26	362.85	2.51	-54.75
O=C([O-])COCCCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017548853	0	44	-1.0	-56.54	364.20	1.80	-54.74
COC1=C(F)C=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017548854	0	38	-1.0	-52.97	354.97	3.79	-49.18
COC(=O)NC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017548855	0	42	-1.0	-54.05	382.20	2.31	-51.74
COC(=O)C1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C(OC)=C1	REAL300017548856	0	42	-1.0	-53.98	366.70	3.44	-50.54
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548857	0	35	-1.0	-50.24	333.28	4.53	-45.71
CC1=CC(C)=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017548858	0	40	-1.0	-54.82	350.21	5.04	-49.78
O=C([O-])COCCCNS(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017548859	0	40	-1.0	-59.32	355.15	4.22	-55.10
O=C([O-])COCCCNS(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017548860	0	38	-1.0	-62.98	335.44	-0.59	-63.57
CN1C(=O)N(C)C2=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C21	REAL300017548861	0	42	-1.0	-56.89	371.74	3.87	-53.02
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017548862	0	37	-1.0	-58.27	339.77	3.14	-55.13
COC1=CC(F)=C(S(=O)(=O)NCCCOCC(=O)[O-])C(F)=C1	REAL300017548863	0	36	-1.0	-52.63	329.49	2.52	-50.11
COC1=CC(F)=C(S(=O)(=O)[N-]CCCOCC(=O)[O-])C(F)=C1	REAL300017548863	1	35	-2.0	-104.51	327.25	2.16	-102.35
CCOC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C(C)=C1	REAL300017548864	0	42	-1.0	-51.53	357.55	4.08	-47.45
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548865	0	40	-1.0	-57.10	368.12	-0.88	-57.98
CS(=O)(=O)CCS(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548866	0	34	-1.0	-62.10	318.98	-1.79	-63.89
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548867	0	41	-1.0	-55.91	363.23	4.54	-51.37
O=C([O-])COCCCNS(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017548868	0	36	-1.0	-53.60	321.78	3.05	-50.55
CSC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548869	0	36	-1.0	-51.71	331.69	3.98	-47.73
CCCOC(=O)C1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548870	0	44	-1.0	-52.80	389.61	5.34	-47.46
CCC(=O)NC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548871	0	42	-1.0	-57.72	368.13	2.66	-55.06
O=C([O-])COCCCNS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017548872	0	38	-1.0	-55.74	354.31	4.69	-51.05
CCN(CC1=CC=CC=C1)S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548873	0	43	-1.0	-53.10	361.41	4.72	-48.38
CCN1C=C(S(=O)(=O)NCCCOCC(=O)[O-])N=C1C	REAL300017548874	0	38	-1.0	-57.67	337.04	2.73	-54.94
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017548875	0	31	-1.0	-51.29	305.24	1.57	-49.72
O=C([O-])COCCCNS(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017548876	0	38	-1.0	-53.94	325.94	2.51	-51.43
O=C([O-])COCCCNS(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017548877	0	37	-1.0	-53.66	327.62	3.42	-50.24
O=C([O-])COCCCNS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017548878	0	44	-1.0	-54.35	385.22	4.94	-49.41
O=C([O-])COCCCNS(=O)(=O)C1=CC=CC(F)=C1F	REAL300017548879	0	32	-1.0	-53.48	296.06	2.77	-50.71
O=C([O-])COCCC[N-]S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017548879	1	31	-2.0	-104.26	301.04	2.70	-101.56
O=C([O-])COCCCNS(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017548880	0	32	-1.0	-50.91	311.06	3.33	-47.58
CC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1C(F)(F)F	REAL300017548881	0	38	-1.0	-51.72	345.93	4.48	-47.24
O=C([O-])COCCCNS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017548882	0	38	-1.0	-53.11	364.33	3.69	-49.42
CC1=NN(C)C2=NC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C12	REAL300017548883	0	40	-1.0	-54.73	357.81	2.68	-52.05
O=C([O-])COCCCNS(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017548884	0	35	-1.0	-54.43	341.87	4.33	-50.10
CC1=NOC2=NC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C12	REAL300017548885	0	36	-1.0	-56.27	331.25	-0.06	-56.33
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017548886	0	41	-1.0	-53.03	373.04	5.80	-47.23
COCC1=CC=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548887	0	39	-1.0	-53.15	346.56	2.68	-50.47
O=C([O-])COCCCNS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017548888	0	34	-1.0	-52.39	336.19	4.37	-48.02
COC(=O)C1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C(C(=O)OC)S1	REAL300017548889	0	41	-1.0	-55.19	386.73	4.18	-51.01
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548890	0	38	-1.0	-54.20	342.10	4.51	-49.69
O=C([O-])COCCCNS(=O)(=O)CC1=CC=CC=C1Cl	REAL300017548891	0	35	-1.0	-54.50	328.83	4.11	-50.39
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017548892	0	44	-1.0	-64.54	388.09	1.46	-63.08
O=C([O-])COCCCNS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017548893	0	39	-1.0	-54.85	361.25	3.47	-51.38
O=C([O-])COCCCNS(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017548894	0	32	-1.0	-50.18	314.45	3.63	-46.55
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CN=C21	REAL300017548895	0	40	-1.0	-54.34	360.84	0.45	-53.89
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548896	0	37	-2.0	-98.92	339.72	4.46	-94.46
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017548897	0	34	-2.0	-100.91	336.22	4.01	-96.90
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548898	0	41	-2.0	-96.33	376.41	2.10	-94.23
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548899	0	42	-2.0	-104.00	371.82	4.64	-99.36
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548900	0	41	-2.0	-103.21	362.65	4.12	-99.09
COC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1CC(=O)[O-]	REAL300017548901	0	41	-2.0	-106.18	370.43	3.65	-102.53
CC1=CC(C)=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1C(=O)[O-]	REAL300017548902	0	40	-2.0	-104.91	350.48	4.96	-99.95
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548903	0	38	-2.0	-106.25	343.35	2.46	-103.79
COC1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017548904	0	42	-2.0	-105.49	378.27	3.33	-102.16
CCOC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1C(=O)[O-]	REAL300017548905	0	41	-2.0	-110.36	369.10	4.49	-105.87
O=C([O-])COCCCNS(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017548906	0	31	-2.0	-102.41	311.62	2.54	-99.87
CC1=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C(C(=O)[O-])O1	REAL300017548907	0	34	-2.0	-102.34	324.70	2.61	-99.73
O=C([O-])COCCCNS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017548908	0	40	-2.0	-107.97	362.13	3.29	-104.68
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1F	REAL300017548909	0	44	-2.0	-101.52	399.71	4.77	-96.75
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017548910	0	38	-2.0	-99.13	367.07	4.34	-94.79
CC1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017548911	0	41	-2.0	-98.98	371.11	4.51	-94.47
CC1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017548912	0	47	-2.0	-99.43	413.56	5.44	-93.99
O=C([O-])COCCCNS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017548913	0	34	-2.0	-97.04	347.63	4.37	-92.67
O=C([O-])COCCCNS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017548914	0	34	-2.0	-93.61	336.71	4.03	-89.58
CC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017548915	0	40	-2.0	-105.11	353.22	5.02	-100.09
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548916	0	37	-2.0	-99.45	334.56	4.43	-95.02
O=C([O-])COCCCNS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017548917	0	34	-2.0	-98.48	341.25	4.13	-94.35
O=C([O-])COCCCNS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017548918	0	34	-2.0	-98.27	326.36	3.58	-94.69
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017548919	0	34	-2.0	-95.36	321.53	3.56	-91.80
O=C([O-])COCCCNS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017548920	0	34	-2.0	-101.18	324.48	3.56	-97.62
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548921	0	37	-2.0	-99.56	348.40	4.84	-94.72
O=C([O-])COCCCNS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017548922	0	34	-2.0	-99.83	340.66	4.05	-95.78
O=C([O-])COCCCNS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017548923	0	34	-2.0	-96.86	338.31	3.96	-92.90
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCCCOCC(=O)[O-])=C1F	REAL300017548924	0	37	-2.0	-98.39	338.45	3.90	-94.49
CCOC(=O)C1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C1F	REAL300017548925	0	41	-1.0	-54.21	372.70	4.56	-49.65
O=C([O-])COCCCNS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017548926	0	40	-1.0	-55.49	353.34	3.60	-51.89
O=C([O-])COCCCNS(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017548927	0	32	-1.0	-50.58	299.56	3.07	-47.51
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548928	0	51	-1.0	-58.58	422.62	6.04	-52.54
O=C([O-])COCCCNS(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017548929	0	35	-1.0	-53.46	342.16	4.56	-48.90
N#CC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C(Cl)=C1	REAL300017548930	0	33	-1.0	-51.96	313.91	3.39	-48.57
CC(=O)NC1=CC(F)=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1Cl	REAL300017548931	0	39	-1.0	-55.11	359.89	2.22	-52.89
CC1CC2=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C2O1	REAL300017548932	0	40	-1.0	-52.38	348.55	3.56	-48.82
COC1=CC(Cl)=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1Cl	REAL300017548933	0	36	-1.0	-50.59	338.64	2.86	-47.73
CCC1=CC=CC(CC)=C1S(=O)(=O)NCCCOCC(=O)[O-]	REAL300017548934	0	44	-1.0	-49.87	348.48	6.12	-43.75
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548935	0	44	-1.0	-57.65	379.43	1.96	-55.69
COC(=O)C1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CS1	REAL300017548936	0	35	-1.0	-55.27	338.78	2.62	-52.65
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COC1=CC=C(Cl)C(S(=O)(=O)NCCCOCC(=O)[O-])=C1	REAL300017548951	0	36	-1.0	-52.40	322.63	2.30	-50.10
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COC(=O)CC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1	REAL300017548953	0	41	-1.0	-56.56	368.44	4.40	-52.16
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CC1=CC(S(=O)(=O)NCCCOCC(=O)[O-])=CC=C1C#N	REAL300017548962	0	36	-1.0	-52.52	331.48	3.85	-48.67
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COC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C(Br)=C1	REAL300017548975	0	36	-1.0	-51.87	337.43	3.00	-48.87
CS(=O)(=O)C1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=N1	REAL300017548976	0	37	-1.0	-60.58	348.27	-1.43	-62.01
CC1=CC2=C(C=C1S(=O)(=O)NCCCOCC(=O)[O-])OCO2	REAL300017548977	0	38	-1.0	-52.76	332.28	2.53	-50.23
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O=C([O-])COCCCNS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017548999	0	37	-2.0	-98.70	342.13	4.30	-94.40
COC1=CC=C(S(=O)(=O)NCCCOCC(=O)[O-])C=C1C(=O)[O-]	REAL300017549000	0	38	-2.0	-109.60	347.25	3.58	-106.02
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(C)C(F)=C1	REAL300017549750	0	37	-1.0	-43.32	315.39	4.87	-38.45
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=C(C)C([N+](=O)[O-])=C1	REAL300017549751	0	36	-1.0	-40.40	323.10	5.46	-34.94
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CC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017549754	0	49	-1.0	-40.86	353.85	5.43	-35.43
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=CC=C(C)N=C21	REAL300017549755	0	39	-1.0	-48.47	314.52	5.47	-43.00
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017549756	0	39	-1.0	-47.21	323.69	5.70	-41.51
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017549757	0	42	-1.0	-43.08	338.33	2.24	-40.84
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1OCCCOC	REAL300017549758	0	45	-1.0	-43.00	375.28	5.09	-37.91
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017549759	0	32	-1.0	-50.59	304.28	4.98	-45.61
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017549759	1	31	-2.0	-110.45	307.75	4.71	-105.74
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL300017549760	0	34	-1.0	-40.77	302.69	4.56	-36.21
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017549761	0	37	-1.0	-45.96	308.50	4.73	-41.23
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C2=NC(C)=CS2)C=C1	REAL300017549762	0	40	-1.0	-44.41	353.42	4.93	-39.48
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F	REAL300017549763	0	37	-1.0	-54.35	333.62	5.19	-49.16
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F	REAL300017549763	1	36	-2.0	-128.16	341.25	4.62	-123.54
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1F	REAL300017549764	0	40	-1.0	-60.42	338.10	5.36	-55.06
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(Br)=C1C	REAL300017549765	0	37	-1.0	-40.90	316.72	5.58	-35.32
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017549766	0	34	-1.0	-42.13	308.54	4.67	-37.46
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017549767	0	31	-1.0	-37.75	298.45	4.87	-32.88
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC(C(N)=O)=C1	REAL300017549768	0	38	-1.0	-50.50	316.34	1.19	-49.31
CCCCCCCCOC1=CC=C(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])C=C1	REAL300017549769	0	56	-1.0	-43.08	447.56	8.39	-34.69
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(C)(C)C(=O)OC)C=C1	REAL300017549770	0	46	-1.0	-50.43	377.07	5.81	-44.62
CCCOC1=CC=C(Br)C=C1S(=O)(=O)N[C@@H](CC)CC(=O)[O-]	REAL300017549771	0	41	-1.0	-41.91	346.16	6.11	-35.80
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017549772	0	37	-1.0	-41.26	317.07	5.04	-36.22
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1F	REAL300017549773	0	37	-1.0	-43.82	316.22	5.00	-38.82
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017549774	0	37	-1.0	-42.69	323.33	5.34	-37.35
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=C(F)C=C1OC	REAL300017549775	0	35	-1.0	-54.22	312.78	4.66	-49.56
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1OC)CCCNC2=O	REAL300017549776	0	46	-1.0	-69.80	361.89	3.07	-66.73
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CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1C	REAL300017549887	0	40	-1.0	-41.18	327.73	5.18	-36.00
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CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=C(OC)C=C1C	REAL300017549890	0	42	-1.0	-42.60	331.73	3.73	-38.87
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CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC2=CC=CN=C21	REAL300017549892	0	39	-1.0	-48.29	314.62	5.56	-42.73
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CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017549899	0	39	-1.0	-59.20	330.37	3.73	-55.47
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(C(=O)OC)C=C1	REAL300017549900	0	40	-1.0	-41.64	337.64	5.16	-36.48
CC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCC(C(=O)OC)CC1	REAL300017549901	0	42	-1.0	-56.20	319.54	3.16	-53.04
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017549902	0	42	-1.0	-42.68	335.93	3.86	-38.82
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(C(=O)OC)=C1	REAL300017549903	0	40	-1.0	-46.05	343.97	4.84	-41.21
CCOC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])O1	REAL300017549904	0	37	-1.0	-43.27	323.22	3.56	-39.71
CCOC(=O)C1=CC=C(S(=O)(=O)[N-][C@@H](CC)CC(=O)[O-])O1	REAL300017549904	1	36	-2.0	-118.52	327.84	3.14	-115.38
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCC(=O)OC)C=C1	REAL300017549905	0	44	-1.0	-45.67	374.03	4.53	-41.14
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(OC)C=C1C	REAL300017549906	0	41	-1.0	-41.29	322.64	4.56	-36.73
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017549907	0	35	-1.0	-50.38	305.57	3.82	-46.56
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017549908	0	34	-1.0	-40.78	294.17	5.68	-35.10
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017549908	1	33	-2.0	-121.17	297.95	5.58	-115.59
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017549909	0	33	-1.0	-44.08	296.42	5.72	-38.36
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017549909	1	32	-2.0	-123.32	293.59	5.77	-117.55
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=CC=C1[N+](=O)[O-]	REAL300017549910	0	36	-1.0	-49.38	299.35	5.53	-43.85
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017549911	0	33	-1.0	-48.81	304.82	5.50	-43.31
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Br)C=CS1	REAL300017549912	0	28	-1.0	-43.41	261.31	2.73	-40.68
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Br)C=CS1	REAL300017549912	1	27	-2.0	-120.49	275.20	3.30	-117.19
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017549913	0	35	-1.0	-42.75	295.03	4.01	-38.74
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=CC2=NC=CC=C21	REAL300017549914	0	39	-1.0	-45.76	312.20	4.62	-41.14
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017549915	0	33	-1.0	-41.00	300.37	2.80	-38.20
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017549916	0	39	-1.0	-43.16	317.50	2.81	-40.35
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017549917	0	30	-1.0	-49.73	286.98	3.19	-46.54
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017549917	1	29	-2.0	-111.55	289.53	2.99	-108.56
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017549918	0	33	-1.0	-49.61	291.99	4.76	-44.85
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017549919	0	33	-1.0	-38.73	311.62	4.58	-34.15
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N[C@@H](CC)CC(=O)[O-]	REAL300017549920	0	40	-1.0	-49.90	342.29	2.05	-47.85
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC)N=C1[N+](=O)[O-]	REAL300017549921	0	36	-1.0	-53.37	309.30	4.09	-49.28
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CN(CC)N=C1[N+](=O)[O-]	REAL300017549921	1	35	-2.0	-119.00	308.37	4.40	-114.60
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017549922	0	33	-1.0	-46.91	291.32	5.11	-41.80
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017549922	1	32	-2.0	-133.68	296.02	5.09	-128.59
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017549923	0	33	-1.0	-37.24	295.05	4.48	-32.76
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017549924	0	38	-1.0	-43.20	338.13	4.15	-39.05
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017549925	0	33	-1.0	-42.18	296.51	5.71	-36.47
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017549925	1	32	-2.0	-127.70	295.08	5.78	-121.92
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017549926	0	45	-1.0	-44.90	378.46	6.74	-38.16
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F	REAL300017549927	0	39	-1.0	-60.89	340.05	0.70	-60.19
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F	REAL300017549927	1	38	-2.0	-99.34	334.51	0.89	-98.45
CCC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])=C1	REAL300017549928	0	39	-1.0	-48.88	323.44	5.01	-43.87
CCOC(=O)N1CCN(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])CC1	REAL300017549929	0	44	-1.0	-40.38	333.77	2.63	-37.75
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(OC)C=CC2=NC(Cl)=CC=C21	REAL300017549930	0	40	-1.0	-46.69	345.23	4.66	-42.03
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017549931	0	41	-1.0	-44.79	354.00	5.01	-39.78
CC[C@@H](CC(=O)[O-])NS(=O)(=O)N(CCC(C)C)CCC(C)C	REAL300017549932	0	53	-1.0	-38.85	388.27	6.77	-32.08
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1Br	REAL300017549933	0	37	-1.0	-59.84	327.67	5.38	-54.46
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1	REAL300017549934	0	39	-1.0	-47.42	340.48	0.16	-47.26
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCCC2)=C1	REAL300017549935	0	46	-1.0	-51.22	382.40	2.87	-48.35
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1	REAL300017549936	0	37	-1.0	-43.36	332.28	1.00	-42.36
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C(C(=O)OC)=C1	REAL300017549937	0	37	-1.0	-41.55	338.27	4.59	-36.96
CCOC1=CC=C(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])C2=CC=CC=C12	REAL300017549938	0	44	-1.0	-45.31	349.66	6.24	-39.07
CCOC1=CC=C(C)C=C1S(=O)(=O)N[C@@H](CC)CC(=O)[O-]	REAL300017549939	0	41	-1.0	-44.33	324.79	5.36	-38.97
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017549940	0	36	-1.0	-45.79	308.86	3.91	-41.88
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017549941	0	38	-1.0	-47.03	328.55	4.56	-42.47
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017549942	0	33	-1.0	-39.23	311.60	4.59	-34.64
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1C#N	REAL300017549943	0	32	-1.0	-57.74	280.71	4.17	-53.57
CCOCCOC1=CC=C(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])C=C1	REAL300017549944	0	45	-1.0	-45.38	374.05	3.92	-41.46
CCCCCOC1=CC=C(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])C=C1	REAL300017549945	0	47	-1.0	-43.07	383.06	6.05	-37.02
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017549946	0	33	-1.0	-45.28	291.13	5.75	-39.53
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017549946	1	32	-2.0	-132.79	297.56	5.71	-127.08
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(C(=O)OC)=C1	REAL300017549947	0	37	-1.0	-42.59	326.54	4.14	-38.45
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=C(Cl)C=C1Cl	REAL300017549948	0	37	-1.0	-51.00	337.83	5.58	-45.42
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1OC	REAL300017549949	0	41	-1.0	-65.26	341.75	4.66	-60.60
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CC(=O)OC)S1	REAL300017549950	0	37	-1.0	-43.85	330.47	4.43	-39.42
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CS1	REAL300017549951	0	34	-1.0	-44.46	309.35	3.50	-40.96
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1C	REAL300017549952	0	43	-1.0	-41.83	345.54	5.73	-36.10
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(C(=O)OC)=C1	REAL300017549953	0	37	-1.0	-41.65	334.53	4.50	-37.15
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C(C(=O)OC)=C1	REAL300017549954	0	40	-1.0	-44.42	338.88	4.69	-39.73
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1F	REAL300017549955	0	37	-1.0	-43.93	313.65	4.32	-39.61
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017549956	0	41	-1.0	-41.50	313.01	6.23	-35.27
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017549957	0	37	-1.0	-45.11	313.79	5.27	-39.84
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC(Br)=C1	REAL300017549958	0	30	-1.0	-39.90	283.60	2.25	-37.65
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017549959	0	35	-1.0	-39.50	323.59	4.93	-34.57
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017549960	0	36	-1.0	-42.42	317.94	-1.09	-43.51
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2N=C(C(C)(C)C)SC2=C1	REAL300017549961	0	45	-1.0	-45.88	380.21	5.40	-40.48
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1(CC(=O)OC)CC1	REAL300017549962	0	40	-1.0	-48.07	324.53	4.27	-43.80
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)N=C1C(=O)OC	REAL300017549963	0	36	-1.0	-45.80	313.87	3.68	-42.12
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL300017549964	0	34	-1.0	-51.59	290.49	4.79	-46.80
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=C(C)C=C1OC	REAL300017549965	0	38	-1.0	-58.49	325.28	5.18	-53.31
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)C=NN2C(C)C	REAL300017549966	0	43	-1.0	-44.76	351.15	5.26	-39.50
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CC[C@@H](CC(=O)[O-])NS(=O)(=O)CCNS(=O)(=O)CC	REAL300017549970	0	38	-1.0	-48.20	329.26	-1.78	-49.98
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CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017550220	0	33	-2.0	-104.12	304.99	4.79	-99.33
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=C(C)C(C(=O)[O-])=C1	REAL300017550221	0	36	-2.0	-110.01	323.30	5.37	-104.64
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300017550222	0	36	-2.0	-101.50	319.60	5.60	-95.90
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1	REAL300017550223	0	36	-2.0	-117.59	320.51	4.67	-112.92
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F	REAL300017550224	0	36	-2.0	-106.26	302.86	4.68	-101.58
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl	REAL300017550225	0	36	-2.0	-111.39	317.66	5.69	-105.70
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1	REAL300017550226	0	36	-2.0	-114.63	326.90	4.98	-109.65
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C	REAL300017550227	0	36	-2.0	-111.76	311.56	5.33	-106.43
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(OC)C=C1Cl	REAL300017550228	0	37	-2.0	-115.95	329.57	5.33	-110.62
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017550229	0	37	-2.0	-96.40	331.86	5.03	-91.37
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017550230	0	35	-2.0	-105.19	303.51	5.65	-99.54
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017550231	0	30	-2.0	-105.47	281.48	3.49	-101.98
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017550232	0	36	-2.0	-113.03	311.11	5.09	-107.94
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017550233	0	35	-2.0	-110.71	321.64	5.08	-105.63
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C	REAL300017550234	0	45	-2.0	-113.05	354.74	6.61	-106.44
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017550235	0	35	-2.0	-121.68	310.17	6.05	-115.63
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1	REAL300017550236	0	42	-2.0	-129.20	341.48	6.01	-123.19
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1	REAL300017550237	0	36	-2.0	-109.64	319.28	5.28	-104.36
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1	REAL300017550238	0	36	-2.0	-108.74	310.57	4.90	-103.84
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017550239	0	39	-2.0	-115.95	329.55	6.42	-109.53
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017550240	0	32	-1.0	-56.91	290.20	4.53	-52.38
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C(C(=O)N(C)C)=C1	REAL300017550241	0	45	-1.0	-50.00	368.67	3.02	-46.98
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1	REAL300017550242	0	39	-1.0	-44.44	334.15	4.85	-39.59
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL300017550243	0	36	-1.0	-40.92	312.54	4.70	-36.22
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017550244	0	45	-1.0	-42.49	382.44	6.07	-36.42
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC=C1Br	REAL300017550245	0	34	-1.0	-55.61	294.37	5.38	-50.23
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL300017550246	0	34	-1.0	-47.26	308.23	2.28	-44.98
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL300017550246	1	33	-2.0	-123.60	302.77	2.46	-121.14
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2=CC=CC=C2OC)N=C1	REAL300017550247	0	42	-1.0	-50.95	355.75	4.21	-46.74
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017550248	0	33	-1.0	-45.28	292.41	3.18	-42.10
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N(C)C(C)=O)C=C1	REAL300017550249	0	41	-1.0	-50.91	334.05	3.71	-47.20
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C(NC(C)=O)=C1	REAL300017550250	0	41	-1.0	-58.01	340.65	3.21	-54.80
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017550251	0	36	-1.0	-45.57	306.18	3.83	-41.74
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017550252	0	37	-1.0	-42.15	305.21	1.29	-40.86
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL300017550253	0	43	-1.0	-44.99	341.54	4.02	-40.97
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017550254	0	33	-1.0	-39.13	295.12	2.93	-36.20
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC=C1Cl	REAL300017550255	0	34	-1.0	-41.42	283.81	4.71	-36.71
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(OC)C=CC=C1OC	REAL300017550256	0	39	-1.0	-49.13	319.52	4.02	-45.11
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)C(C)=C1	REAL300017550257	0	33	-1.0	-41.88	291.08	2.92	-38.96
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017550258	0	37	-1.0	-43.15	311.67	2.78	-40.37
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017550259	0	30	-1.0	-37.90	281.90	3.52	-34.38
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL300017550260	0	40	-1.0	-41.79	334.41	5.49	-36.30
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=CC(OC)=C1	REAL300017550261	0	39	-1.0	-45.77	319.35	2.35	-43.42
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017550262	0	32	-1.0	-39.19	283.19	4.45	-34.74
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)N=CN2C	REAL300017550263	0	37	-1.0	-52.01	308.68	5.07	-46.94
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=CC2=CC=CN=C21	REAL300017550264	0	39	-1.0	-49.16	319.01	5.38	-43.78
CCC1=CC=C(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])C=C1CC	REAL300017550265	0	43	-1.0	-43.85	344.24	6.03	-37.82
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=C([N+](=O)[O-])C=C1C	REAL300017550266	0	39	-1.0	-39.73	322.31	5.70	-34.03
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C)=C1Cl	REAL300017550267	0	34	-1.0	-56.04	288.27	5.13	-50.91
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)OC(C(=O)OC)=C1	REAL300017550268	0	37	-1.0	-41.21	316.32	3.24	-37.97
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CN=C1N	REAL300017550269	0	32	-1.0	-39.18	281.32	1.07	-38.11
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017550270	0	37	-1.0	-64.13	309.68	6.06	-58.07
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSN=C1C(=O)OC	REAL300017550271	0	33	-1.0	-46.87	290.74	2.43	-44.44
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(C(=O)OC)N=CS1	REAL300017550272	0	32	-2.0	-131.20	303.25	1.48	-129.72
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C(=O)OC)N=CS1	REAL300017550272	1	33	-1.0	-48.48	301.44	1.75	-46.73
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL300017550273	0	37	-1.0	-41.51	314.25	4.80	-36.71
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017550274	0	39	-1.0	-49.69	319.94	2.20	-47.49
CC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017550275	0	42	-1.0	-43.32	330.48	1.82	-41.50
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)C(C(=O)OC)=C1	REAL300017550276	0	38	-1.0	-49.00	322.20	3.83	-45.17
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)C(C)C)C=C1	REAL300017550277	0	42	-1.0	-45.62	349.84	5.30	-40.32
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017550278	0	34	-1.0	-42.74	310.71	4.69	-38.05
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017550279	0	34	-1.0	-39.00	311.26	4.72	-34.28
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017550280	0	31	-1.0	-41.35	275.01	4.51	-36.84
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017550280	1	30	-2.0	-124.70	283.03	4.20	-120.50
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)C(OC)=C1	REAL300017550281	0	34	-1.0	-42.59	301.36	1.69	-40.90
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL300017550282	0	35	-1.0	-44.01	314.82	4.57	-39.44
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)OC)N=C1	REAL300017550283	0	36	-1.0	-42.24	311.14	2.52	-39.72
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017550284	0	30	-1.0	-41.31	282.69	2.79	-38.52
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017550284	1	29	-2.0	-116.54	282.22	3.16	-113.38
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(COC)C=C1	REAL300017550285	0	38	-1.0	-43.04	322.29	3.19	-39.85
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL300017550286	0	36	-1.0	-55.54	307.44	4.35	-51.19
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1	REAL300017550287	0	37	-1.0	-40.87	331.93	4.91	-35.96
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017550288	0	34	-1.0	-54.78	302.29	2.06	-52.72
CCOC1=CC=C(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])C=N1	REAL300017550289	0	37	-1.0	-41.84	309.52	1.32	-40.52
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300017550290	0	40	-1.0	-53.52	352.23	1.67	-51.85
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(NC(C)=O)=C1	REAL300017550291	0	38	-1.0	-46.82	327.89	2.46	-44.36
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCCN(C(C)=O)C2=C1	REAL300017550292	0	45	-1.0	-55.62	358.63	4.96	-50.66
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017550293	0	34	-1.0	-57.64	284.85	2.65	-54.99
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C	REAL300017550294	0	37	-1.0	-37.70	312.18	5.53	-32.17
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(S(=O)(=O)N(CC)CC)=C1	REAL300017550295	0	48	-1.0	-51.59	403.99	3.18	-48.41
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1OC	REAL300017550296	0	41	-1.0	-68.13	347.76	1.50	-66.63
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCN(C(C)=O)CCC2=C1	REAL300017550297	0	48	-1.0	-47.69	372.35	5.65	-42.04
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)OC)C(C(F)(F)F)=C1	REAL300017550298	0	40	-1.0	-41.94	352.14	4.92	-37.02
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(C)C)=CC=C1Cl	REAL300017550299	0	40	-1.0	-41.50	322.62	5.97	-35.53
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017550300	0	34	-1.0	-54.91	297.19	5.42	-49.49
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017550301	0	34	-1.0	-37.67	296.52	5.54	-32.13
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)NCCOC)=C1	REAL300017550302	0	45	-1.0	-52.18	371.89	1.94	-50.24
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])=C1	REAL300017550303	0	44	-1.0	-64.92	363.60	5.56	-59.36
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])=CC=C1C	REAL300017550304	0	43	-1.0	-43.96	352.20	5.84	-38.12
CCOC(=O)CC1=CC=CC(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])=C1	REAL300017550305	0	43	-1.0	-44.52	359.17	6.09	-38.43
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(=O)NC)=C1OC	REAL300017550306	0	42	-1.0	-48.99	354.69	3.69	-45.30
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])=C(F)C=C1C	REAL300017550307	0	43	-1.0	-54.59	355.88	6.18	-48.41
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017550308	0	37	-1.0	-42.11	327.39	5.48	-36.63
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])=C1	REAL300017550309	0	40	-1.0	-43.71	335.50	5.23	-38.48
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017550310	0	41	-1.0	-46.45	341.42	6.88	-39.57
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])C=C1	REAL300017550311	0	45	-1.0	-47.93	386.35	1.26	-46.67
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1Br	REAL300017550312	0	34	-1.0	-44.86	305.47	4.72	-40.14
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])=CN1C	REAL300017550313	0	43	-1.0	-46.93	363.05	4.96	-41.97
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017550314	0	35	-1.0	-43.39	313.42	4.30	-39.09
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017550315	0	34	-1.0	-43.70	299.39	4.33	-39.37
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)N=C1C	REAL300017550316	0	33	-1.0	-41.09	285.20	3.04	-38.05
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CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Br)N(C)C(C)=N1	REAL300017550317	1	33	-2.0	-128.71	303.50	3.17	-125.54
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CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1(C(=O)OC)CCCC1	REAL300017550324	0	43	-1.0	-42.74	339.22	4.54	-38.20
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(COC)=C1	REAL300017550325	0	38	-1.0	-40.96	332.23	3.97	-36.99
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CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1(C(=O)OC)CCC1	REAL300017550330	0	40	-1.0	-43.48	327.30	3.81	-39.67
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017550331	0	31	-1.0	-38.24	300.47	3.72	-34.52
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C(I)=C1	REAL300017550332	0	34	-1.0	-40.83	305.71	5.37	-35.46
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(COC)=CC(C(=O)OC)=C1	REAL300017550333	0	44	-1.0	-46.44	370.27	4.12	-42.32
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])=C1	REAL300017550334	0	47	-1.0	-46.41	392.13	5.05	-41.36
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1(C(=O)OC)CCCCC1	REAL300017550335	0	46	-1.0	-41.80	344.97	5.31	-36.49
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(OC)C=CC=C1OC(F)(F)F	REAL300017550336	0	39	-1.0	-45.09	328.96	4.73	-40.36
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300017550337	0	32	-2.0	-138.56	291.25	2.59	-135.97
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300017550337	1	33	-1.0	-46.40	278.58	2.09	-44.31
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1	REAL300017550338	0	44	-1.0	-50.65	367.00	7.30	-43.35
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017550339	0	34	-1.0	-43.27	314.47	5.51	-37.76
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017550340	0	34	-1.0	-43.95	305.35	5.09	-38.86
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Br)C=CC(OC)=C1F	REAL300017550341	0	35	-1.0	-45.88	301.15	3.70	-42.18
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Br)C=CC(OC)=C1F	REAL300017550341	1	34	-2.0	-124.45	315.90	3.63	-120.82
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=C(C)C=C(C#N)C=C1C	REAL300017550342	0	41	-1.0	-40.57	339.97	5.79	-34.78
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017550343	0	35	-1.0	-43.35	309.12	5.49	-37.86
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017550344	0	33	-2.0	-100.88	298.00	4.31	-96.57
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017550344	1	32	-3.0	-184.30	306.40	4.45	-179.85
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)OC(C(N)=O)=C1	REAL300017550345	0	35	-1.0	-41.63	297.99	-0.71	-42.34
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(CC(=O)[O-])=CC(OC)=C1OC	REAL300017550346	0	44	-2.0	-114.62	367.29	5.13	-109.49
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC	REAL300017550347	0	37	-2.0	-101.51	315.06	4.51	-97.00
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017550348	0	33	-2.0	-105.94	289.66	4.61	-101.33
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017550349	0	40	-1.0	-46.10	327.02	4.16	-41.94
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC=C1C(F)F	REAL300017550350	0	31	-1.0	-39.30	269.94	3.77	-35.53
CC[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017550351	0	37	-1.0	-42.86	317.07	5.04	-37.82
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)N(CC2=CC=CC=C2)N=C1C	REAL300017550352	0	47	-1.0	-45.44	378.50	6.13	-39.31
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017550353	0	36	-1.0	-46.36	294.68	4.12	-42.24
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCN2C(C)=O	REAL300017550354	0	51	-1.0	-57.09	386.59	6.14	-50.95
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CN1C	REAL300017550355	0	38	-1.0	-49.52	318.37	3.85	-45.67
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1	REAL300017550356	0	45	-1.0	-43.20	362.78	3.54	-39.66
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017550357	0	46	-1.0	-59.88	377.86	6.11	-53.77
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])C=C21	REAL300017550358	0	45	-1.0	-54.00	361.17	5.68	-48.32
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2=CC=C(SC)C=C2)C=C1	REAL300017550359	0	46	-1.0	-43.65	396.54	7.34	-36.31
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017550360	0	38	-1.0	-45.26	317.89	3.12	-42.14
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=NN1C1CCC1	REAL300017550361	0	38	-1.0	-44.01	303.74	3.35	-40.66
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017550362	0	41	-1.0	-43.17	328.19	4.27	-38.90
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017550363	0	35	-3.0	-197.83	317.34	4.86	-192.97
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1O	REAL300017550364	0	37	-2.0	-103.09	314.80	3.82	-99.27
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017550365	0	33	-3.0	-196.66	288.03	3.28	-193.38
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017550365	1	34	-2.0	-106.05	296.53	2.55	-103.50
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017550366	0	32	-2.0	-105.09	292.38	2.13	-102.96
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)NN=C1C(=O)[O-]	REAL300017550367	0	33	-2.0	-113.61	286.11	1.77	-111.84
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1C	REAL300017550368	0	36	-2.0	-106.89	305.93	4.94	-101.95
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017550369	0	30	-2.0	-106.73	280.75	3.08	-103.65
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017550370	0	37	-1.0	-45.91	328.31	4.70	-41.21
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017550371	0	37	-1.0	-45.22	317.90	0.69	-44.53
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Br)C=CO1	REAL300017550372	0	27	-2.0	-121.38	266.99	2.31	-119.07
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Br)C=CO1	REAL300017550372	1	28	-1.0	-41.33	257.59	3.13	-38.20
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2CCCCN12	REAL300017550373	0	38	-1.0	-50.19	295.44	3.55	-46.64
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(OC)C(F)=C1	REAL300017550374	0	35	-1.0	-41.67	312.44	2.98	-38.69
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(OC)C=C1F	REAL300017550375	0	35	-1.0	-54.58	298.76	3.45	-51.13
CCCCCOC1=CC=C(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])C=C1C(C)C	REAL300017550376	0	56	-1.0	-42.79	434.77	8.35	-34.44
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(OC)C=C1C(C)C	REAL300017550377	0	47	-1.0	-40.88	358.77	5.56	-35.32
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC=C1OC(C)C	REAL300017550378	0	41	-1.0	-59.08	332.97	5.55	-53.53
CCOCCOC1=CC=C(S(=O)(=O)N[C@@H](CC)CC(=O)[O-])C=C1C(C)C	REAL300017550379	0	54	-1.0	-46.41	425.75	6.21	-40.20
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OC(C)C2	REAL300017550380	0	39	-1.0	-60.87	310.37	4.43	-56.44
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(C(C)(C)C)S1	REAL300017550381	0	39	-1.0	-43.55	330.09	3.45	-40.10
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1	REAL300017550382	0	39	-1.0	-45.30	335.46	5.67	-39.63
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC(F)=C1OC	REAL300017550383	0	35	-1.0	-43.50	295.19	4.36	-39.14
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC(F)=C1OC	REAL300017550383	1	34	-2.0	-125.10	303.44	4.03	-121.07
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)SC(C)=C1Br	REAL300017550384	0	34	-1.0	-40.10	308.40	4.73	-35.37
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=C(C)C=C1Br	REAL300017550385	0	34	-1.0	-40.52	300.84	5.58	-34.94
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CCC2C	REAL300017550386	0	48	-1.0	-57.37	377.00	5.54	-51.83
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017550387	0	37	-1.0	-46.18	319.13	4.11	-42.07
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CC2C	REAL300017550388	0	45	-1.0	-57.72	359.70	5.38	-52.34
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=NN1C	REAL300017550389	0	31	-1.0	-41.41	283.95	1.99	-39.42
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017550390	0	33	-1.0	-38.97	294.30	2.87	-36.10
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C2N=CC=CN2N=C1C	REAL300017550391	0	36	-1.0	-54.90	305.57	2.87	-52.03
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017550392	0	35	-1.0	-54.53	312.75	4.51	-50.02
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017550393	0	34	-1.0	-44.02	300.08	5.26	-38.76
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017550394	0	35	-1.0	-54.18	312.87	4.47	-49.71
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017550395	0	34	-1.0	-49.08	305.05	3.40	-45.68
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C2CC2)=NN1C	REAL300017550396	0	38	-1.0	-45.88	315.84	3.10	-42.78
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=C(C)C(F)=C1C	REAL300017550397	0	40	-1.0	-43.40	316.92	5.55	-37.85
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(OC)=C1OC	REAL300017550398	0	39	-1.0	-47.29	316.54	3.76	-43.53
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017550399	0	40	-1.0	-51.47	335.50	0.67	-50.80
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C(C#N)=C1	REAL300017550400	0	32	-1.0	-38.09	307.73	4.35	-33.74
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC(OC)=C1OC	REAL300017550401	0	39	-1.0	-46.70	318.19	4.03	-42.67
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(C(=O)OC)=C(Br)O1	REAL300017550402	0	33	-2.0	-112.22	321.33	3.12	-109.10
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=C(Br)O1	REAL300017550402	1	34	-1.0	-42.23	326.48	2.88	-39.35
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(I)S1	REAL300017550403	0	28	-1.0	-38.02	281.25	4.01	-34.01
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)N=C1C1CCCC1	REAL300017550404	0	44	-1.0	-45.71	343.01	4.39	-41.32
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C#N)SC2=CC=CC=C21	REAL300017550405	0	35	-1.0	-44.08	306.66	5.48	-38.60
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1	REAL300017550406	0	37	-2.0	-113.02	339.42	4.57	-108.45
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)N=C1C1CC1	REAL300017550407	0	38	-1.0	-46.26	303.00	3.12	-43.14
CC[C@@H](CC(=O)[O-])NC(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017550408	0	33	-1.0	-48.63	301.67	7.55	-41.08
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017550409	0	35	-1.0	-44.72	306.44	3.04	-41.68
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017550410	0	35	-1.0	-43.81	307.54	3.99	-39.82
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017550411	0	34	-1.0	-46.10	288.38	2.93	-43.17
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017550411	1	33	-2.0	-131.69	292.28	2.91	-128.78
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CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(Br)C=CC=C2S1	REAL300017550466	0	34	-1.0	-43.89	320.20	5.82	-38.07
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017550467	0	33	-2.0	-105.07	294.92	4.66	-100.41
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CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017550470	0	44	-1.0	-44.56	347.56	4.65	-39.91
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017550471	0	42	-1.0	-44.61	356.35	6.33	-38.28
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(Br)C(C)=C1	REAL300017550472	0	37	-1.0	-41.62	324.93	5.21	-36.41
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL300017550473	0	34	-1.0	-53.29	299.33	2.82	-50.47
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017550474	0	35	-1.0	-43.18	313.13	5.57	-37.61
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(SC(C(=O)OC)=C2)S1	REAL300017550475	0	37	-1.0	-42.50	352.81	4.73	-37.77
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017550476	0	30	-2.0	-120.61	296.77	4.29	-116.32
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017550477	0	33	-1.0	-41.39	292.60	2.58	-38.81
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017550477	1	32	-2.0	-110.90	302.89	3.00	-107.90
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017550478	0	36	-1.0	-45.20	317.15	4.90	-40.30
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017550479	0	36	-1.0	-45.92	311.72	4.63	-41.29
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C2=CC=CC=C21	REAL300017550480	0	40	-1.0	-45.02	317.21	6.50	-38.52
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(OC)C=CC(Br)=C1F	REAL300017550481	0	35	-1.0	-43.16	310.55	4.69	-38.47
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(OC)C=CC(Br)=C1F	REAL300017550481	1	34	-2.0	-127.30	318.80	4.41	-122.89
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017550482	0	38	-1.0	-44.98	325.14	3.83	-41.15
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)C(=O)N2C	REAL300017550483	0	45	-1.0	-43.69	371.35	4.94	-38.75
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017550484	0	31	-1.0	-50.32	285.82	4.64	-45.68
CC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017550484	1	30	-2.0	-112.09	289.31	4.35	-107.74
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(S(C)(=O)=O)=C(C)O1	REAL300017550485	0	37	-1.0	-58.38	325.47	0.12	-58.26
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CC[C@@H](CC(=O)[O-])NS(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017550489	0	35	-1.0	-41.78	322.42	5.36	-36.42
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CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017550491	0	35	-1.0	-42.73	311.67	4.84	-37.89
CC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCCCC1C(=O)OC	REAL300017550492	0	42	-1.0	-63.53	320.42	4.63	-58.90
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CC[C@@H](CC(=O)[O-])NS(=O)(=O)C(C)=CC1=CC=C(OC)C=C1	REAL300017550495	0	42	-1.0	-43.55	337.06	4.38	-39.17
CC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C=CC(=O)OC)C=C1	REAL300017550496	0	41	-1.0	-44.25	353.88	5.36	-38.89
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C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017563587	0	38	-1.0	-64.85	331.18	7.49	-57.36
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563588	0	36	-1.0	-59.79	322.82	6.04	-53.75
COC1=CC2=C(C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-])C(=O)NCCC2	REAL300017563589	0	47	-1.0	-76.64	371.85	4.45	-72.19
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])S2)C1	REAL300017563590	0	43	-1.0	-48.70	352.46	5.24	-43.46
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017563591	0	39	-1.0	-49.84	336.80	7.23	-42.61
COC1CCN(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])CC1	REAL300017563592	0	41	-1.0	-59.16	316.49	3.45	-55.71
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017563593	0	35	-1.0	-60.46	316.51	6.86	-53.60
CCC(C)OC1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563594	0	45	-1.0	-61.12	360.29	7.09	-54.03
CC(CC(F)(F)F)CS(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563595	0	37	-1.0	-66.06	308.58	5.74	-60.32
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017563596	0	39	-1.0	-60.45	326.54	7.06	-53.39
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=C2)=N1	REAL300017563597	0	44	-1.0	-66.99	355.91	5.08	-61.91
COC1=CC(F)=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563598	0	36	-1.0	-59.86	302.36	5.45	-54.41
COC(=O)C1=C(C)C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])O1	REAL300017563599	0	38	-1.0	-51.79	322.32	4.98	-46.81
CCC1=NC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CN1CC1CC1	REAL300017563600	0	45	-1.0	-64.17	371.85	7.50	-56.67
CC(=O)N1CC2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C2C1	REAL300017563601	0	43	-1.0	-69.74	353.92	5.94	-63.80
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017563602	0	35	-1.0	-43.63	302.06	4.28	-39.35
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017563603	0	35	-1.0	-61.17	314.76	4.52	-56.65
CCCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(C)C	REAL300017563604	0	51	-1.0	-60.74	401.95	8.49	-52.25
CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017563605	0	40	-1.0	-55.71	326.22	7.52	-48.19
CN1N=CC(C2CC2)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563606	0	39	-1.0	-46.96	307.44	4.46	-42.50
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017563607	0	45	-1.0	-48.36	366.69	7.00	-41.36
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017563608	0	46	-1.0	-58.79	387.96	8.80	-49.99
COC(CS(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-])C1=CC=C(F)C=C1	REAL300017563609	0	42	-1.0	-64.85	354.90	6.39	-58.46
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017563610	0	44	-1.0	-62.94	354.70	6.86	-56.08
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1Cl	REAL300017563611	0	40	-1.0	-59.12	349.17	4.23	-54.89
COC(=O)C1=CC=CC2=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=CC=C12	REAL300017563612	0	44	-1.0	-61.78	354.94	8.06	-53.72
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C	REAL300017563613	0	43	-1.0	-61.03	354.20	4.55	-56.48
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1(C(F)F)CCCC1	REAL300017563614	0	41	-1.0	-42.88	314.13	6.16	-36.72
CCOC1(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])CCOCC1	REAL300017563615	0	46	-1.0	-64.89	347.77	4.25	-60.64
CCOC(CS(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-])C1CC1	REAL300017563616	0	42	-1.0	-64.74	336.88	5.79	-58.95
COC(=O)C1=CC(F)=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1F	REAL300017563617	0	38	-1.0	-58.18	332.94	6.14	-52.04
CC(=O)N1CCC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=C(Cl)C=C21	REAL300017563618	0	43	-1.0	-64.10	355.69	6.83	-57.27
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563619	0	35	-1.0	-54.32	315.11	4.14	-50.18
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017563620	0	43	-1.0	-60.14	370.47	9.53	-50.61
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563621	0	35	-1.0	-58.81	304.75	6.61	-52.20
CC1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1Br	REAL300017563622	0	35	-1.0	-59.84	296.77	6.46	-53.38
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563623	0	38	-1.0	-57.60	316.20	6.35	-51.25
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017563624	0	40	-1.0	-46.49	321.00	2.35	-44.14
COC1=CC(Br)=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563625	0	36	-1.0	-58.61	321.31	5.36	-53.25
COC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017563626	0	38	-1.0	-56.06	326.01	6.19	-49.87
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563627	0	38	-1.0	-63.06	316.32	6.94	-56.12
COCCN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=N1	REAL300017563628	0	39	-1.0	-49.57	322.66	2.21	-47.36
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563629	0	45	-1.0	-57.98	354.37	6.74	-51.24
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017563630	0	39	-1.0	-65.32	334.47	5.97	-59.35
CCCCCCCCN1N=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1C	REAL300017563631	0	59	-1.0	-61.27	452.00	9.78	-51.49
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017563632	0	40	-1.0	-64.71	346.01	7.78	-56.93
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017563633	0	32	-1.0	-54.52	297.49	6.11	-48.41
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017563634	0	35	-1.0	-65.00	305.66	6.36	-58.64
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017563635	0	39	-1.0	-56.11	327.10	2.59	-53.52
CCN1C(=O)OC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C21	REAL300017563636	0	41	-1.0	-59.37	346.39	6.40	-52.97
CC1=C(Br)C=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563637	0	35	-1.0	-57.60	295.85	6.47	-51.13
COCC1=CC=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563638	0	39	-1.0	-48.72	306.29	4.52	-44.20
COC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1Br	REAL300017563639	0	36	-1.0	-57.20	320.41	5.42	-51.78
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1	REAL300017563640	0	35	-1.0	-63.74	334.21	2.40	-61.34
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017563641	0	35	-1.0	-51.50	306.97	3.66	-47.84
CC1(C)CC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C2O1	REAL300017563642	0	43	-1.0	-59.13	344.98	6.59	-52.54
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1	REAL300017563643	0	40	-1.0	-61.39	349.46	2.22	-59.17
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1F	REAL300017563644	0	43	-1.0	-60.31	370.92	3.11	-57.20
CCC(=O)NCC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1OC	REAL300017563645	0	49	-1.0	-66.57	401.50	4.60	-61.97
CCC1=CC=C(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017563646	0	41	-1.0	-63.77	336.83	7.70	-56.07
COC1=CC=C(Br)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563647	0	36	-1.0	-61.90	307.97	5.18	-56.72
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017563648	0	47	-1.0	-63.45	384.23	5.88	-57.57
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563649	0	41	-1.0	-64.12	352.30	3.85	-60.27
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017563650	0	34	-1.0	-56.32	318.77	5.35	-50.97
CC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1Br	REAL300017563651	0	37	-1.0	-57.25	329.53	6.56	-50.69
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563652	0	37	-1.0	-71.59	319.07	6.26	-65.33
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CC(C#N)=C1	REAL300017563653	0	33	-1.0	-56.41	309.60	6.37	-50.04
CCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1Br	REAL300017563654	0	39	-1.0	-57.68	342.25	6.34	-51.34
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017563655	0	46	-1.0	-68.07	389.42	5.00	-63.07
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017563656	0	35	-1.0	-66.25	304.55	6.31	-59.94
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563657	0	45	-1.0	-59.45	377.17	7.28	-52.17
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)N1CCOC(C)(C)C1	REAL300017563658	0	41	-1.0	-59.15	316.64	3.61	-55.54
COC1=C(C)C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C	REAL300017563659	0	42	-1.0	-58.71	340.98	6.26	-52.45
CC(C)CCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017563660	0	48	-1.0	-59.79	382.55	7.78	-52.01
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017563661	0	46	-1.0	-59.46	365.07	7.63	-51.83
CC(C)COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017563662	0	45	-1.0	-60.11	363.05	7.15	-52.96
CCCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017563663	0	42	-1.0	-60.05	343.48	6.47	-53.58
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1Cl	REAL300017563664	0	36	-1.0	-58.09	316.00	5.30	-52.79
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017563665	0	36	-1.0	-58.72	325.76	5.57	-53.15
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C	REAL300017563666	0	39	-1.0	-61.13	320.07	5.49	-55.64
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1OC(C)C	REAL300017563667	0	45	-1.0	-60.61	359.81	7.04	-53.57
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=C1	REAL300017563668	0	39	-1.0	-59.75	306.66	5.24	-54.51
COCCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017563669	0	43	-1.0	-62.93	355.61	4.94	-57.99
COCCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C	REAL300017563670	0	46	-1.0	-63.10	375.55	5.69	-57.41
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC=C1F	REAL300017563671	0	35	-1.0	-67.31	299.25	6.29	-61.02
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563672	0	43	-1.0	-66.27	360.88	5.09	-61.18
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017563673	0	47	-1.0	-62.60	375.09	4.93	-57.67
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563674	0	42	-1.0	-67.85	343.40	5.30	-62.55
CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(Br)=C1	REAL300017563675	0	35	-1.0	-59.30	299.90	6.54	-52.76
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl	REAL300017563676	0	38	-1.0	-67.70	337.17	3.30	-64.40
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563677	0	38	-1.0	-54.51	326.76	6.87	-47.64
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL300017563678	0	33	-1.0	-55.29	306.68	6.25	-49.04
CC1=CC(Br)=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563679	0	35	-1.0	-57.14	298.49	6.57	-50.57
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1C	REAL300017563680	0	40	-1.0	-71.91	312.20	7.67	-64.24
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563681	0	38	-1.0	-65.52	331.10	6.44	-59.08
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563682	0	41	-1.0	-71.31	338.49	3.47	-67.84
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F	REAL300017563683	0	36	-1.0	-52.78	303.82	6.94	-45.84
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C(C#N)=C1	REAL300017563684	0	33	-1.0	-59.24	306.71	6.25	-52.99
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017563685	0	48	-1.0	-62.13	383.16	7.20	-54.93
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017563686	0	44	-1.0	-61.95	379.10	3.28	-58.67
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017563687	0	40	-1.0	-62.44	347.26	1.62	-60.82
CC(=O)NCCC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017563688	0	42	-1.0	-68.16	364.91	4.35	-63.81
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])O1	REAL300017563689	0	35	-1.0	-50.82	304.43	4.40	-46.42
CC1=NC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017563690	0	34	-1.0	-44.11	287.59	3.35	-40.76
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017563691	0	34	-1.0	-81.50	285.10	6.96	-74.54
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017563692	0	35	-1.0	-62.79	329.76	7.32	-55.47
CCOC(=O)C1=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C(C)N1	REAL300017563693	0	45	-1.0	-55.24	356.29	5.18	-50.06
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017563694	0	32	-1.0	-64.79	283.32	6.14	-58.65
CC1=NC(C2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])S2)=CS1	REAL300017563695	0	38	-1.0	-46.70	341.64	5.31	-41.39
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017563696	0	52	-1.0	-59.89	404.69	9.05	-50.84
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017563697	0	42	-1.0	-64.46	367.39	5.00	-59.46
COC(=O)C1=CC=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563698	0	41	-1.0	-70.25	332.59	6.61	-63.64
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017563699	0	34	-1.0	-50.31	300.14	6.90	-43.41
COC1=CC(F)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1OC	REAL300017563700	0	40	-1.0	-60.01	332.45	4.67	-55.34
COC1=CC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1OC	REAL300017563701	0	43	-1.0	-63.25	336.40	5.14	-58.11
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017563702	0	34	-1.0	-65.50	297.25	7.30	-58.20
CC1=CC2=CC=CN=C2C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563703	0	40	-1.0	-69.26	329.56	7.18	-62.08
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017563704	0	35	-1.0	-56.35	298.41	5.41	-50.94
CN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(N)=O	REAL300017563705	0	37	-1.0	-46.73	304.91	0.90	-45.83
CC1=CC(Cl)=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563706	0	35	-1.0	-57.29	293.93	6.46	-50.83
CCOC(=O)C1CCCN1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563707	0	43	-1.0	-70.90	347.60	6.02	-64.88
CNC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CN1C	REAL300017563708	0	40	-1.0	-47.94	326.98	2.37	-45.57
COC1=CC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=C1	REAL300017563709	0	42	-1.0	-58.18	318.05	5.98	-52.20
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017563710	0	40	-1.0	-64.10	336.21	4.96	-59.14
COC(=O)C1=CC=C(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017563711	0	41	-1.0	-64.43	348.74	6.93	-57.50
COC(=O)C1CCN(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])CC1	REAL300017563712	0	43	-1.0	-62.16	338.63	5.03	-57.13
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017563713	0	43	-1.0	-62.00	345.63	5.58	-56.42
COC(=O)C1=CC=CC(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563714	0	41	-1.0	-72.04	350.76	6.95	-65.09
CCOC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])O1	REAL300017563715	0	38	-1.0	-51.29	326.29	5.33	-45.96
COC(=O)CCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017563716	0	45	-1.0	-62.60	377.44	6.52	-56.08
COC1=CC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C	REAL300017563717	0	42	-1.0	-62.11	327.35	5.98	-56.13
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017563718	0	36	-1.0	-70.55	305.74	5.73	-64.82
CCOC(=O)CCCS(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563719	0	40	-1.0	-71.05	335.16	5.79	-65.26
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017563720	0	35	-1.0	-47.29	294.02	6.34	-40.95
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017563721	0	34	-1.0	-50.25	304.71	7.01	-43.24
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563722	0	37	-1.0	-72.95	295.38	7.16	-65.79
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017563723	0	34	-1.0	-51.25	306.71	6.55	-44.70
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Br)C=CS1	REAL300017563724	0	29	-1.0	-62.94	283.46	5.12	-57.82
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017563725	0	36	-1.0	-56.93	302.33	5.67	-51.26
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C2=CC=CN=C2C=C1	REAL300017563726	0	40	-1.0	-49.95	308.72	5.89	-44.06
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017563727	0	34	-1.0	-66.11	307.66	4.93	-61.18
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017563728	0	40	-1.0	-60.95	333.49	4.64	-56.31
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017563729	0	31	-1.0	-52.80	292.98	4.52	-48.28
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017563730	0	34	-1.0	-53.45	301.98	6.13	-47.32
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017563731	0	34	-1.0	-52.69	314.89	6.57	-46.12
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563732	0	41	-1.0	-68.21	354.90	3.97	-64.24
CCN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017563733	0	37	-1.0	-58.13	317.72	6.18	-51.95
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017563734	0	34	-1.0	-60.08	293.75	6.69	-53.39
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017563735	0	34	-1.0	-53.29	305.14	6.18	-47.11
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017563736	0	39	-1.0	-62.18	341.55	6.14	-56.04
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017563737	0	34	-1.0	-52.58	304.72	7.00	-45.58
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017563738	0	46	-1.0	-61.45	381.36	8.71	-52.74
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F	REAL300017563739	0	40	-1.0	-64.53	347.46	2.19	-62.34
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F	REAL300017563739	1	39	-2.0	-104.28	344.03	2.26	-102.02
CCC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563740	0	40	-1.0	-66.62	333.21	6.69	-59.93
CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])CC1	REAL300017563741	0	45	-1.0	-58.63	354.82	4.16	-54.47
COC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C2=CC=C(Cl)N=C2C=C1	REAL300017563742	0	41	-1.0	-61.81	342.95	6.44	-55.37
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017563743	0	42	-1.0	-58.67	355.13	6.99	-51.68
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C2NC=CC=C12	REAL300017563744	0	35	-1.0	-69.68	293.38	3.93	-65.75
CC(C)CCN(CCC(C)C)S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563745	0	54	-1.0	-60.68	404.56	8.26	-52.42
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1	REAL300017563746	0	40	-1.0	-64.97	347.62	2.07	-62.90
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC(F)=C1	REAL300017563747	0	35	-1.0	-66.13	302.35	6.36	-59.77
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1	REAL300017563748	0	38	-1.0	-67.44	335.59	2.99	-64.45
CCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C2=CC=CC=C12	REAL300017563749	0	45	-1.0	-62.25	355.01	7.78	-54.47
CCOC1=CC=C(C)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563750	0	42	-1.0	-52.92	335.00	6.26	-46.66
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017563751	0	37	-1.0	-68.51	318.42	5.60	-62.91
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017563752	0	39	-1.0	-52.39	323.45	5.71	-46.68
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017563753	0	34	-1.0	-60.67	314.89	6.57	-54.10
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL300017563754	0	33	-1.0	-59.82	287.02	5.62	-54.20
CCOCCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017563755	0	46	-1.0	-62.92	377.46	5.91	-57.01
CCCCCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017563756	0	48	-1.0	-59.85	386.48	8.03	-51.82
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017563757	0	34	-1.0	-74.82	280.73	6.79	-68.03
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1F	REAL300017563758	0	38	-1.0	-57.02	329.80	6.12	-50.90
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C(Cl)C=C1Cl	REAL300017563759	0	38	-1.0	-54.74	343.59	6.81	-47.93
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563760	0	42	-1.0	-72.15	350.47	6.05	-66.10
COC(=O)CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017563761	0	38	-1.0	-65.00	338.12	6.04	-58.96
COC(=O)C1=CSC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563762	0	35	-1.0	-63.86	319.79	5.16	-58.70
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563763	0	44	-1.0	-58.76	346.33	6.49	-52.27
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1Cl	REAL300017563764	0	38	-1.0	-56.37	337.79	6.48	-49.89
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1C	REAL300017563765	0	41	-1.0	-61.31	340.82	6.62	-54.69
COC(=O)C1=CC=C(F)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563766	0	38	-1.0	-66.89	328.49	6.10	-60.79
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017563767	0	42	-1.0	-50.87	314.61	7.08	-43.79
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017563768	0	38	-1.0	-65.26	316.65	7.21	-58.05
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=CC(Br)=C1	REAL300017563769	0	31	-1.0	-55.44	286.94	4.26	-51.18
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017563770	0	36	-1.0	-56.47	327.01	6.91	-49.56
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2COCC2=C1	REAL300017563771	0	37	-1.0	-61.15	306.11	4.73	-56.42
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017563772	0	37	-1.0	-41.00	313.14	0.04	-40.96
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C2S1	REAL300017563773	0	46	-1.0	-58.99	383.50	7.39	-51.60
COC(=O)CC1(CS(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])CC1	REAL300017563774	0	41	-1.0	-53.82	332.19	5.44	-48.38
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563775	0	37	-1.0	-51.22	322.84	4.95	-46.27
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C(F)C=C1F	REAL300017563776	0	35	-1.0	-56.25	300.39	6.15	-50.10
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563777	0	39	-1.0	-64.94	335.76	6.60	-58.34
CC(C)N1N=CC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C21	REAL300017563778	0	44	-1.0	-60.94	360.77	6.97	-53.97
CCCCCCN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(=O)NC1=O	REAL300017563779	0	50	-1.0	-58.42	405.61	6.33	-52.09
CC1=CN(C2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C2F)N=C1	REAL300017563780	0	42	-1.0	-65.77	355.09	7.47	-58.30
COC(=O)C1=CC(OC)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017563781	0	39	-1.0	-64.39	345.48	4.59	-59.80
CCS(=O)(=O)NCCS(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563782	0	39	-1.0	-70.13	336.38	0.34	-69.79
CC1=CC(F)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1F	REAL300017563783	0	35	-1.0	-60.11	300.48	6.17	-53.94
CC1=CC(Cl)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017563784	0	37	-1.0	-61.80	320.72	6.94	-54.86
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)O1	REAL300017563785	0	29	-1.0	-48.49	269.26	4.30	-44.19
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])OC2=CC=C(F)C=C12	REAL300017563786	0	38	-1.0	-58.39	329.19	6.65	-51.74
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017563787	0	29	-1.0	-54.79	293.04	5.55	-49.24
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017563788	0	35	-1.0	-58.12	315.64	6.96	-51.16
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017563789	0	35	-1.0	-57.79	325.94	7.40	-50.39
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C2=CC(Cl)=CC=C2S1	REAL300017563790	0	38	-1.0	-50.39	327.41	7.43	-42.96
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC2=CC=C(Cl)C=C21	REAL300017563791	0	35	-1.0	-57.88	318.81	7.23	-50.65
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017563792	0	38	-1.0	-65.05	313.06	8.08	-56.97
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017563793	0	38	-1.0	-51.15	318.03	7.33	-43.82
CN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(=O)NCC(F)(F)F	REAL300017563794	0	43	-1.0	-47.49	367.79	3.68	-43.81
CCOC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CN1C	REAL300017563795	0	42	-1.0	-58.25	345.89	5.76	-52.49
CCOC(=O)C1CC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C2O1	REAL300017563796	0	46	-1.0	-62.23	383.62	7.68	-54.55
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1	REAL300017563797	0	38	-1.0	-61.28	335.59	2.99	-58.29
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O	REAL300017563798	0	41	-1.0	-56.35	354.65	4.54	-51.81
CN1N=CN=C1COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017563799	0	45	-1.0	-65.31	377.53	7.01	-58.30
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])SC2=CC=CC(F)=C12	REAL300017563800	0	38	-1.0	-63.68	332.66	7.64	-56.04
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017563801	0	43	-1.0	-69.42	372.52	2.66	-66.76
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(F)C=C(C#N)C=C1F	REAL300017563802	0	33	-1.0	-60.55	297.44	6.02	-54.53
CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1N(C)C	REAL300017563803	0	43	-1.0	-62.10	344.69	6.08	-56.02
CN1C(Cl)=NC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563804	0	32	-1.0	-56.86	291.77	4.38	-52.48
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563805	0	37	-1.0	-62.95	318.55	6.99	-55.96
CSC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1Cl	REAL300017563806	0	36	-1.0	-57.53	325.69	6.91	-50.62
CN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])N=C1Cl	REAL300017563807	0	32	-1.0	-44.21	283.06	3.39	-40.82
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N	REAL300017563808	0	35	-1.0	-60.16	305.44	5.99	-54.17
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017563809	0	44	-1.0	-61.67	373.25	8.07	-53.60
CN(C)C1=CC=C(Br)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563810	0	40	-1.0	-60.21	329.62	6.29	-53.92
CC1=NN2C=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=NC2=C1Cl	REAL300017563811	0	37	-1.0	-54.68	332.85	5.46	-49.22
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563812	0	38	-1.0	-52.53	326.76	6.88	-45.65
CCC1=NN(C)C(CC)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563813	0	44	-1.0	-60.31	339.70	5.64	-54.67
CCC1=NOC2=NC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C12	REAL300017563814	0	39	-1.0	-41.45	323.74	2.43	-39.02
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC([N+](=O)[O-])=C1F	REAL300017563815	0	37	-1.0	-52.51	320.54	6.69	-45.82
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1	REAL300017563816	0	38	-1.0	-59.58	337.66	8.32	-51.26
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563817	0	38	-1.0	-52.06	316.61	6.46	-45.60
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017563818	0	35	-1.0	-68.39	294.56	4.22	-64.17
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017563819	0	35	-1.0	-60.88	326.86	7.30	-53.58
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O	REAL300017563820	0	40	-1.0	-78.07	348.94	3.83	-74.24
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017563821	0	31	-1.0	-52.85	289.12	4.41	-48.44
COC(=O)C1CCCCC1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563822	0	44	-1.0	-72.70	339.86	6.89	-65.81
COC(=O)C1(C2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C2)CC1	REAL300017563823	0	45	-1.0	-63.88	368.49	8.06	-55.82
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN2CCCCC2=N1	REAL300017563824	0	39	-1.0	-60.76	310.46	5.40	-55.36
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(Cl)C=C1C#N	REAL300017563825	0	36	-1.0	-61.07	329.03	7.01	-54.06
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017563826	0	38	-1.0	-56.75	338.78	3.50	-53.25
COC1=CC(Br)=C(F)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563827	0	36	-1.0	-60.12	322.81	6.03	-54.09
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017563828	0	41	-1.0	-56.83	328.85	8.04	-48.79
CCC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C(C(=O)OC)O1	REAL300017563829	0	41	-1.0	-54.03	340.46	4.85	-49.18
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017563830	0	49	-1.0	-64.55	384.50	7.40	-57.15
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=C1F	REAL300017563831	0	39	-1.0	-57.29	312.08	5.29	-52.00
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017563832	0	52	-1.0	-72.47	386.07	7.08	-65.39
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017563833	0	46	-1.0	-67.71	365.92	5.92	-61.79
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017563834	0	43	-1.0	-64.72	369.80	6.41	-58.31
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563835	0	40	-1.0	-49.18	338.23	7.04	-42.14
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1(C#N)CCCCC1	REAL300017563836	0	42	-1.0	-74.68	325.19	6.42	-68.26
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1(C)CCCCC1	REAL300017563837	0	44	-1.0	-64.59	322.25	7.03	-57.56
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017563838	0	41	-1.0	-49.31	326.98	6.21	-43.10
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017563839	0	35	-1.0	-51.84	300.83	3.49	-48.35
COC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1F	REAL300017563840	0	36	-1.0	-57.68	306.21	4.83	-52.85
COCCOC1=CC=C(F)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563841	0	43	-1.0	-55.41	354.22	4.97	-50.44
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563842	0	46	-1.0	-53.22	378.90	6.04	-47.18
CC(C)C1=CC=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563843	0	41	-1.0	-49.52	311.16	6.43	-43.09
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017563844	0	46	-1.0	-50.68	378.36	8.20	-42.48
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C2O1	REAL300017563845	0	47	-1.0	-57.96	393.75	8.12	-49.84
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563846	0	44	-1.0	-70.02	354.46	7.53	-62.49
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017563847	0	32	-1.0	-52.04	298.50	6.32	-45.72
CC1=C(Cl)SC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563848	0	32	-1.0	-42.17	291.18	4.99	-37.18
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(F)=C1	REAL300017563849	0	36	-1.0	-59.67	303.22	4.76	-54.91
CC1=CC=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1[N+](=O)[O-]	REAL300017563850	0	40	-1.0	-76.42	318.81	8.18	-68.24
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017563851	0	38	-1.0	-63.06	331.09	7.21	-55.85
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017563852	0	42	-1.0	-44.67	345.19	7.31	-37.36
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017563853	0	40	-1.0	-65.36	337.19	3.71	-61.65
CN(C)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563854	0	40	-1.0	-61.86	319.50	5.80	-56.06
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017563855	0	38	-1.0	-47.83	310.60	5.31	-42.52
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017563857	0	35	-1.0	-61.70	302.35	6.30	-55.40
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017563858	0	35	-1.0	-54.88	322.94	6.87	-48.01
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017563859	0	35	-1.0	-55.57	312.51	6.46	-49.11
CC1=CC(Br)=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563860	0	35	-1.0	-60.04	313.21	6.72	-53.32
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563861	0	43	-1.0	-58.91	341.40	3.83	-55.08
CSC1=CC=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563862	0	36	-1.0	-64.68	299.06	6.13	-58.55
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563863	0	43	-1.0	-66.07	346.47	4.43	-61.64
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017563864	0	44	-1.0	-48.66	358.59	4.49	-44.17
COC1=C(F)C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017563865	0	38	-1.0	-51.68	330.92	6.18	-45.50
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017563866	0	42	-1.0	-59.31	361.64	4.83	-54.48
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017563867	0	43	-1.0	-68.89	369.35	7.26	-61.63
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(OC)=C1	REAL300017563868	0	42	-1.0	-60.56	350.62	6.05	-54.51
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563869	0	35	-1.0	-58.41	304.74	6.61	-51.80
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017563870	0	40	-1.0	-55.68	317.07	6.37	-49.31
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017563871	0	40	-1.0	-69.34	333.83	6.79	-62.55
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017563872	0	38	-1.0	-70.22	310.59	1.83	-68.39
CN1C(=O)N(C)C2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C21	REAL300017563873	0	42	-1.0	-49.03	342.68	5.64	-43.39
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017563874	0	37	-1.0	-65.56	318.38	5.61	-59.95
COC1=CC(F)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(F)=C1	REAL300017563875	0	36	-1.0	-63.36	306.18	4.93	-58.43
CCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=C1	REAL300017563876	0	42	-1.0	-49.70	325.04	5.48	-44.22
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563877	0	40	-1.0	-62.21	346.75	1.60	-60.61
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563878	0	41	-1.0	-61.11	329.66	6.92	-54.19
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017563879	0	36	-1.0	-62.78	305.58	5.64	-57.14
CSC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017563880	0	36	-1.0	-60.34	310.83	6.47	-53.87
CCCOC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017563881	0	44	-1.0	-59.15	368.21	7.81	-51.34
CCC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017563882	0	42	-1.0	-69.16	347.04	5.13	-64.03
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017563883	0	38	-1.0	-66.45	335.01	7.31	-59.14
CCN(CC1=CC=CC=C1)S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563884	0	43	-1.0	-63.58	339.59	7.22	-56.36
CCN1C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])N=C1C	REAL300017563885	0	38	-1.0	-50.13	308.47	4.37	-45.76
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017563886	0	31	-1.0	-51.77	288.59	4.36	-47.41
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017563887	0	38	-1.0	-52.25	306.97	4.49	-47.76
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017563888	0	37	-1.0	-60.79	299.94	5.62	-55.17
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017563889	0	44	-1.0	-51.04	358.56	6.78	-44.26
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017563890	0	32	-1.0	-59.37	279.83	5.52	-53.85
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017563891	0	32	-1.0	-59.92	295.05	6.08	-53.84
CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(F)(F)F	REAL300017563892	0	38	-1.0	-61.53	324.55	6.95	-54.58
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017563893	0	38	-1.0	-59.03	346.24	6.29	-52.74
CC1=NN(C)C2=NC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C12	REAL300017563894	0	40	-1.0	-57.17	336.90	5.17	-52.00
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017563895	0	35	-1.0	-64.67	320.54	6.92	-57.75
CC1=NOC2=NC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C12	REAL300017563896	0	36	-1.0	-58.68	310.29	2.41	-56.27
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017563897	0	41	-1.0	-63.44	351.67	8.27	-55.17
COCC1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563898	0	39	-1.0	-64.11	325.22	5.15	-58.96
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017563899	0	34	-1.0	-61.23	306.65	6.55	-54.68
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C(C(=O)OC)S1	REAL300017563900	0	41	-1.0	-52.46	354.71	5.50	-46.96
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563901	0	38	-1.0	-54.97	316.43	6.42	-48.55
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017563902	0	35	-1.0	-64.06	307.42	6.71	-57.35
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017563903	0	44	-1.0	-75.38	366.70	3.93	-71.45
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017563904	0	39	-1.0	-62.88	339.94	6.05	-56.83
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017563905	0	32	-1.0	-58.07	297.72	6.40	-51.67
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CN=C21	REAL300017563906	0	40	-1.0	-47.85	331.84	2.19	-45.66
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563907	0	37	-2.0	-120.16	307.61	5.85	-114.31
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017563908	0	34	-2.0	-116.38	315.19	6.50	-109.88
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017563909	0	41	-2.0	-99.80	355.00	4.57	-95.23
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563910	0	42	-2.0	-120.71	355.62	7.24	-113.47
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563911	0	41	-2.0	-124.03	346.47	6.70	-117.33
COC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1CC(=O)[O-]	REAL300017563912	0	41	-2.0	-121.44	349.02	6.11	-115.33
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017563913	0	40	-2.0	-130.53	317.45	6.33	-124.20
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563914	0	38	-2.0	-128.01	314.95	4.56	-123.45
COC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017563915	0	42	-2.0	-106.68	354.15	5.75	-100.93
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017563916	0	45	-2.0	-100.53	375.88	7.09	-93.44
CCOC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017563917	0	41	-2.0	-127.37	348.06	6.98	-120.39
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1	REAL300017563918	0	31	-2.0	-111.80	302.16	5.60	-106.20
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017563919	0	31	-2.0	-102.20	282.75	4.39	-97.81
CC1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017563920	0	34	-2.0	-115.94	299.62	5.12	-110.82
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017563921	0	40	-2.0	-111.80	338.08	5.70	-106.10
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017563922	0	44	-2.0	-104.34	378.69	7.25	-97.09
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017563923	0	38	-2.0	-101.91	346.05	6.82	-95.09
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017563924	0	41	-2.0	-103.78	350.11	7.00	-96.78
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017563925	0	47	-2.0	-105.84	392.56	7.93	-97.91
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017563926	0	34	-2.0	-98.63	323.61	6.77	-91.86
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017563927	0	34	-2.0	-109.59	320.03	6.78	-102.81
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1	REAL300017563928	0	31	-2.0	-106.09	303.07	5.27	-100.82
CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017563929	0	40	-2.0	-107.04	324.64	7.12	-99.92
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563930	0	37	-2.0	-106.04	306.24	6.51	-99.53
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017563931	0	34	-2.0	-101.50	320.25	6.61	-94.89
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017563932	0	34	-2.0	-100.46	305.37	6.06	-94.40
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017563933	0	34	-2.0	-99.31	304.75	6.34	-92.97
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017563934	0	34	-2.0	-102.14	303.44	6.04	-96.10
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563935	0	37	-2.0	-121.70	316.37	6.25	-115.45
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017563936	0	34	-2.0	-100.07	316.63	6.45	-93.62
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017563937	0	34	-2.0	-97.80	314.28	6.37	-91.43
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1F	REAL300017563938	0	37	-2.0	-116.30	322.48	6.65	-109.65
CCOC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1F	REAL300017563939	0	41	-1.0	-56.77	351.67	7.04	-49.73
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017563940	0	40	-1.0	-55.83	327.97	5.53	-50.30
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017563941	0	32	-1.0	-58.92	282.82	5.84	-53.08
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563942	0	51	-1.0	-58.67	398.78	7.44	-51.23
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017563943	0	35	-1.0	-62.27	320.99	7.15	-55.12
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017563944	0	33	-1.0	-55.38	297.12	6.17	-49.21
CC(=O)NC1=CC(F)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1Cl	REAL300017563945	0	39	-1.0	-60.19	343.85	5.03	-55.16
CC1CC2=CC(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])=CC=C2O1	REAL300017563946	0	40	-1.0	-60.18	327.07	6.04	-54.14
COC1=CC(Cl)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1Cl	REAL300017563947	0	36	-1.0	-57.92	321.89	5.64	-52.28
CCC1=CC=CC(CC)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563948	0	44	-1.0	-43.66	312.97	7.61	-36.05
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563949	0	44	-1.0	-53.47	345.64	3.36	-50.11
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CS1	REAL300017563950	0	35	-1.0	-53.37	309.81	4.41	-48.96
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563951	0	41	-1.0	-54.25	348.70	7.35	-46.90
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017563952	0	43	-1.0	-57.65	377.30	8.87	-48.78
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017563953	0	38	-1.0	-60.09	339.85	6.23	-53.86
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017563954	0	38	-1.0	-58.79	356.56	6.75	-52.04
COC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1C	REAL300017563955	0	41	-1.0	-59.57	327.77	6.49	-53.08
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017563956	0	34	-1.0	-53.00	320.03	6.74	-46.26
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563957	0	36	-1.0	-54.03	322.03	6.31	-47.72
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563958	0	44	-1.0	-61.69	342.76	5.79	-55.90
CCOC(=O)N1CCC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])CC1	REAL300017563959	0	46	-1.0	-68.38	362.42	5.38	-63.00
CC1=NC(C2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C2)=CO1	REAL300017563960	0	41	-1.0	-65.67	346.48	4.50	-61.17
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017563961	0	31	-1.0	-52.57	297.64	4.52	-48.05
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017563962	0	35	-1.0	-55.62	294.59	5.97	-49.65
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017563963	0	35	-1.0	-61.34	296.18	4.09	-57.25
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017563964	0	40	-1.0	-61.11	323.85	6.06	-55.05
COC1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563965	0	36	-1.0	-62.23	305.92	5.07	-57.16
COC(=O)C1=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C2=CC=CC=C2S1	REAL300017563966	0	41	-1.0	-50.20	338.04	7.23	-42.97
COC(=O)CC1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1	REAL300017563967	0	41	-1.0	-67.26	347.60	6.90	-60.36
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017563968	0	39	-1.0	-64.03	316.04	7.37	-56.66
CC1=CC=C(N2C=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=N2)C=C1	REAL300017563969	0	42	-1.0	-47.77	344.90	6.40	-41.37
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017563970	0	50	-1.0	-48.35	402.40	6.83	-41.52
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017563971	0	50	-1.0	-64.73	408.66	7.59	-57.14
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017563972	0	47	-1.0	-62.44	387.41	6.59	-55.85
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])S1	REAL300017563973	0	34	-1.0	-37.98	301.45	5.14	-32.84
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3CCC[C@@]3(C)C(=O)[O-])C=C21	REAL300017563974	0	43	-1.0	-81.21	350.98	6.57	-74.64
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017563975	0	32	-1.0	-56.27	293.39	6.33	-49.94
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017563976	0	32	-1.0	-54.65	306.62	6.52	-48.13
COC1=CC(C)=CC(C)=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563977	0	42	-1.0	-52.73	323.24	6.61	-46.12
CC1=CC(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=CC=C1C#N	REAL300017563978	0	36	-1.0	-58.10	310.45	6.34	-51.76
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1F	REAL300017563979	0	38	-1.0	-57.15	329.77	6.13	-51.02
COC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@@]1(C)C(=O)[O-]	REAL300017563980	0	36	-1.0	-64.77	313.02	5.95	-58.82
COC1=CC=C(C)C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])=C1	REAL300017563981	0	39	-1.0	-65.79	307.41	5.26	-60.53
C[C@@]1(C(=O)[O-])CCCN1S(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017563982	0	33	-1.0	-55.11	310.96	6.34	-48.77
COC1=CC(C)=C(S(=O)(=O)N2CCC[C@@]2(C)C(=O)[O-])C=C1Cl	REAL300017563983	0	39	-1.0	-62.89	323.23	5.79	-57.10
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CN(CCCCC(=O)[O-])S(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017587228	0	37	-1.0	-50.38	342.58	6.95	-43.43
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COC(=O)NC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1C	REAL300017587248	0	45	-1.0	-51.22	381.58	4.76	-46.46
CN(CCCCC(=O)[O-])S(=O)(=O)CC1(C(F)F)CCCC1	REAL300017587249	0	43	-1.0	-51.80	346.72	6.87	-44.93
CCOC1(CS(=O)(=O)N(C)CCCCC(=O)[O-])CCOCC1	REAL300017587250	0	48	-1.0	-53.42	375.11	4.42	-49.00
CCOC(CS(=O)(=O)N(C)CCCCC(=O)[O-])C1CC1	REAL300017587251	0	44	-1.0	-53.10	361.59	5.97	-47.13
COC(=O)C1=CC(F)=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1F	REAL300017587252	0	40	-1.0	-55.38	357.60	6.23	-49.15
CC(=O)N1CCC2=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C(Cl)C=C21	REAL300017587253	0	45	-1.0	-61.43	380.79	6.89	-54.54
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(C(F)(F)F)=NN1C	REAL300017587254	0	37	-1.0	-50.34	340.98	4.23	-46.11
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017587255	0	45	-1.0	-49.69	396.51	9.67	-40.02
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587256	0	37	-1.0	-48.19	331.70	6.73	-41.46
CC1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1Br	REAL300017587257	0	37	-1.0	-50.64	325.86	6.63	-44.01
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587258	0	40	-1.0	-60.61	357.46	6.85	-53.76
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017587259	0	42	-1.0	-51.42	356.05	3.40	-48.02
COC1=CC(Br)=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587260	0	38	-1.0	-50.43	348.81	5.57	-44.86
COC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017587261	0	40	-1.0	-51.63	351.40	6.31	-45.32
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587262	0	40	-1.0	-52.88	343.84	7.14	-45.74
COCCN1C=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=N1	REAL300017587263	0	41	-1.0	-53.51	357.76	3.25	-50.26
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587264	0	47	-1.0	-50.84	387.83	7.17	-43.67
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017587265	0	41	-1.0	-56.26	362.97	6.15	-50.11
CN(CCCCC(=O)[O-])S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017587266	0	42	-1.0	-54.82	369.19	7.77	-47.05
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017587267	0	34	-1.0	-49.95	322.88	6.22	-43.73
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017587268	0	37	-1.0	-50.10	331.22	6.42	-43.68
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017587269	0	41	-1.0	-58.99	360.57	3.44	-55.55
CCN1C(=O)OC2=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C21	REAL300017587270	0	43	-1.0	-57.39	373.94	6.61	-50.78
CC1=C(Br)C=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587271	0	37	-1.0	-50.60	330.50	6.96	-43.64
COCC1=CC=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587272	0	41	-1.0	-52.72	346.40	5.90	-46.82
COC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C1Br	REAL300017587273	0	38	-1.0	-48.97	345.80	5.54	-43.43
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1	REAL300017587274	0	37	-1.0	-55.65	360.28	2.58	-53.07
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017587275	0	37	-1.0	-53.88	341.97	4.71	-49.17
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CCC(=O)NCC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C1OC	REAL300017587279	0	51	-1.0	-53.35	426.79	4.73	-48.62
CCC1=CC=C(CS(=O)(=O)N(C)CCCCC(=O)[O-])C=C1	REAL300017587280	0	43	-1.0	-52.99	364.15	7.83	-45.16
COC1=CC=C(Br)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587281	0	38	-1.0	-52.07	333.46	5.19	-46.88
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017587282	0	49	-1.0	-49.46	409.61	6.01	-43.45
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CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017587284	0	36	-1.0	-48.78	344.19	5.49	-43.29
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CCOC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1Br	REAL300017587288	0	41	-1.0	-52.33	367.65	6.45	-45.88
CN(CCCCC(=O)[O-])S(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017587289	0	48	-1.0	-55.69	412.98	5.03	-50.66
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017587290	0	37	-1.0	-54.99	331.89	6.45	-48.54
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587291	0	47	-1.0	-51.75	405.59	7.33	-44.42
CN(CCCCC(=O)[O-])S(=O)(=O)N1CCOC(C)(C)C1	REAL300017587292	0	43	-1.0	-49.75	344.82	3.83	-45.92
COC1=C(C)C=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1C	REAL300017587293	0	44	-1.0	-50.70	369.24	6.45	-44.25
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CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017587295	0	48	-1.0	-50.20	392.05	7.84	-42.36
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CCCOC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1	REAL300017587297	0	44	-1.0	-51.09	371.46	6.63	-44.46
COC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1Cl	REAL300017587298	0	38	-1.0	-52.46	341.39	5.41	-47.05
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017587299	0	38	-1.0	-51.58	351.15	5.69	-45.89
COC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1C	REAL300017587300	0	41	-1.0	-50.50	345.45	5.61	-44.89
CC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C1OC(C)C	REAL300017587301	0	47	-1.0	-48.95	385.23	7.16	-41.79
COC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C(C)=C1	REAL300017587302	0	41	-1.0	-51.07	334.32	5.36	-45.71
COCCOC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1	REAL300017587303	0	45	-1.0	-53.68	383.59	5.10	-48.58
COCCOC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1C	REAL300017587304	0	48	-1.0	-51.18	400.92	5.80	-45.38
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=CC=CC=C1F	REAL300017587305	0	37	-1.0	-54.74	324.79	6.35	-48.39
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587306	0	45	-1.0	-61.97	386.62	5.23	-56.74
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017587307	0	49	-1.0	-56.22	400.54	5.02	-51.20
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587308	0	44	-1.0	-63.19	367.68	5.41	-57.78
CC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C(Br)=C1	REAL300017587309	0	37	-1.0	-51.69	325.39	6.56	-45.13
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl	REAL300017587310	0	40	-1.0	-60.00	363.95	3.43	-56.57
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587311	0	40	-1.0	-58.36	360.57	7.85	-50.51
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL300017587312	0	35	-1.0	-51.93	332.09	6.37	-45.56
CC1=CC(Br)=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587313	0	37	-1.0	-48.70	325.77	6.67	-42.03
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1C	REAL300017587314	0	42	-1.0	-63.34	336.61	8.35	-54.99
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587315	0	40	-1.0	-53.87	357.94	6.56	-47.31
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587316	0	43	-1.0	-59.42	365.56	3.58	-55.84
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F	REAL300017587317	0	38	-1.0	-55.23	346.92	7.56	-47.67
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(C#N)=C1	REAL300017587318	0	35	-1.0	-48.34	332.11	6.37	-41.97
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1	REAL300017587319	0	50	-1.0	-56.06	409.59	7.34	-48.72
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017587320	0	46	-1.0	-54.85	407.02	3.50	-51.35
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1	REAL300017587321	0	42	-1.0	-55.45	375.23	1.78	-53.67
CC(=O)NCCC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])S1	REAL300017587322	0	44	-1.0	-59.36	394.12	4.57	-54.79
COC(=O)C1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])O1	REAL300017587323	0	37	-1.0	-53.15	337.56	4.44	-48.71
CC1=NC(C)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])S1	REAL300017587324	0	36	-1.0	-51.86	324.52	4.14	-47.72
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017587325	0	36	-1.0	-60.17	320.17	7.23	-52.94
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017587326	0	37	-1.0	-52.23	354.68	7.41	-44.82
CCOC(=O)C1=C(C)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C(C)N1	REAL300017587327	0	47	-1.0	-51.36	393.63	6.31	-45.05
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017587328	0	34	-1.0	-50.65	311.67	6.39	-44.26
CC1=NC(C2=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])S2)=CS1	REAL300017587329	0	40	-1.0	-52.26	377.46	6.20	-46.06
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017587330	0	54	-1.0	-50.90	433.19	9.22	-41.68
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017587331	0	44	-1.0	-58.46	393.14	5.14	-53.32
COC(=O)C1=CC=C(C)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587332	0	43	-1.0	-58.11	359.61	6.77	-51.34
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017587333	0	36	-1.0	-58.42	333.97	7.87	-50.55
COC1=CC(F)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1OC	REAL300017587334	0	42	-1.0	-52.84	356.97	4.76	-48.08
COC1=CC(C)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1OC	REAL300017587335	0	45	-1.0	-52.08	363.40	5.27	-46.81
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017587336	0	36	-1.0	-52.05	334.93	7.64	-44.41
CC1=CC2=CC=CN=C2C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587337	0	42	-1.0	-56.77	353.57	7.36	-49.41
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017587338	0	37	-1.0	-57.68	336.98	6.55	-51.13
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL300017587339	0	39	-1.0	-53.16	338.46	1.72	-51.44
CC1=CC(Cl)=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587340	0	37	-1.0	-48.73	321.13	6.56	-42.17
CCOC(=O)C1CCCN1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587341	0	45	-1.0	-58.06	376.09	6.11	-51.95
CNC(=O)C1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CN1C	REAL300017587342	0	42	-1.0	-53.30	360.41	3.21	-50.09
COC1=CC(C)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C(C)=C1	REAL300017587343	0	44	-1.0	-48.21	345.60	6.15	-42.06
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017587344	0	42	-1.0	-54.64	361.34	5.03	-49.61
COC(=O)C1=CC=C(CS(=O)(=O)N(C)CCCCC(=O)[O-])C=C1	REAL300017587345	0	43	-1.0	-55.54	376.08	7.06	-48.48
COC(=O)C1CCN(S(=O)(=O)N(C)CCCCC(=O)[O-])CC1	REAL300017587346	0	45	-1.0	-51.76	369.06	5.40	-46.36
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017587347	0	45	-1.0	-53.27	371.37	5.71	-47.56
COC(=O)C1=CC=CC(CS(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587348	0	43	-1.0	-54.58	374.30	6.97	-47.61
CCOC(=O)C1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])O1	REAL300017587349	0	40	-1.0	-53.04	359.42	5.37	-47.67
COC(=O)CCOC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1	REAL300017587350	0	47	-1.0	-53.61	405.42	6.68	-46.93
COC1=CC(C)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1C	REAL300017587351	0	44	-1.0	-52.30	354.34	6.16	-46.14
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017587352	0	38	-1.0	-53.00	334.27	5.95	-47.05
CCOC(=O)CCCS(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587353	0	42	-1.0	-55.40	358.39	5.80	-49.60
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017587354	0	37	-1.0	-53.17	326.60	7.21	-45.96
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017587355	0	36	-1.0	-58.14	338.54	7.96	-50.18
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587356	0	39	-1.0	-63.85	323.02	7.76	-56.09
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017587357	0	36	-1.0	-49.94	332.42	6.57	-43.37
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(Br)C=CS1	REAL300017587358	0	31	-1.0	-49.85	304.53	5.09	-44.76
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017587359	0	38	-1.0	-51.74	328.83	5.82	-45.92
CC1=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C2=CC=CN=C2C=C1	REAL300017587360	0	42	-1.0	-50.70	335.67	6.53	-44.17
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017587361	0	36	-1.0	-55.52	332.92	5.04	-50.48
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017587362	0	42	-1.0	-51.36	357.97	4.73	-46.63
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017587363	0	33	-1.0	-50.03	325.76	5.03	-45.00
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017587364	0	36	-1.0	-51.32	326.52	6.22	-45.10
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017587365	0	36	-1.0	-51.53	340.28	6.69	-44.84
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587366	0	43	-1.0	-58.09	378.94	4.12	-53.97
CCN1C=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C([N+](=O)[O-])=N1	REAL300017587367	0	39	-1.0	-54.02	341.81	6.18	-47.84
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017587368	0	36	-1.0	-64.87	332.81	7.05	-57.82
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017587369	0	36	-1.0	-49.06	333.24	6.34	-42.72
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017587370	0	41	-1.0	-52.37	366.80	6.26	-46.11
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017587371	0	36	-1.0	-58.87	339.72	8.13	-50.74
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017587372	0	48	-1.0	-51.54	407.13	8.85	-42.69
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F	REAL300017587373	0	42	-1.0	-60.79	371.82	2.26	-58.53
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F	REAL300017587373	1	41	-2.0	-92.57	368.56	2.36	-90.21
CCC(=O)C1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587374	0	42	-1.0	-60.41	358.95	6.84	-53.57
CCOC(=O)N1CCN(S(=O)(=O)N(C)CCCCC(=O)[O-])CC1	REAL300017587375	0	47	-1.0	-52.47	385.40	4.45	-48.02
COC1=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C2=CC=C(Cl)N=C2C=C1	REAL300017587376	0	43	-1.0	-53.11	373.92	6.75	-46.36
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017587377	0	44	-1.0	-52.33	383.99	7.21	-45.12
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN=C2NC=CC=C12	REAL300017587378	0	37	-1.0	-66.76	326.20	4.84	-61.92
CC(C)CCN(CCC(C)C)S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587379	0	56	-1.0	-48.00	431.42	8.44	-39.56
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1	REAL300017587380	0	42	-1.0	-56.28	372.18	2.32	-53.96
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=CC=CC(F)=C1	REAL300017587381	0	37	-1.0	-51.14	325.89	6.39	-44.75
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1	REAL300017587382	0	40	-1.0	-54.43	360.98	3.11	-51.32
CCOC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C2=CC=CC=C12	REAL300017587383	0	47	-1.0	-54.61	387.48	8.29	-46.32
CCOC1=CC=C(C)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587384	0	44	-1.0	-52.98	363.63	7.10	-45.88
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017587385	0	39	-1.0	-59.17	346.29	5.83	-53.34
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017587386	0	41	-1.0	-54.42	358.58	6.75	-47.67
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017587387	0	36	-1.0	-55.89	340.30	6.70	-49.19
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL300017587388	0	35	-1.0	-61.87	322.57	6.24	-55.63
CCOCCOC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1	REAL300017587389	0	48	-1.0	-53.59	405.44	6.07	-47.52
CCCCCOC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1	REAL300017587390	0	50	-1.0	-50.92	414.45	8.19	-42.73
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017587391	0	36	-1.0	-59.39	331.16	7.76	-51.63
COC(=O)C1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C1F	REAL300017587392	0	40	-1.0	-50.99	355.21	6.24	-44.75
COC(=O)C1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C(Cl)C=C1Cl	REAL300017587393	0	40	-1.0	-50.11	371.52	6.99	-43.12
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587394	0	44	-1.0	-55.51	375.16	6.17	-49.34
COC(=O)CC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])S1	REAL300017587395	0	40	-1.0	-56.45	367.37	6.25	-50.20
COC(=O)C1=CSC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587396	0	37	-1.0	-52.02	346.06	5.30	-46.72
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587397	0	46	-1.0	-53.78	375.90	7.22	-46.56
COC(=O)C1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C1Cl	REAL300017587398	0	40	-1.0	-49.80	363.19	6.61	-43.19
COC(=O)C1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C1C	REAL300017587399	0	43	-1.0	-49.63	366.69	6.75	-42.88
COC(=O)C1=CC=C(F)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587400	0	40	-1.0	-54.48	353.03	6.20	-48.28
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017587401	0	44	-1.0	-53.54	354.95	8.46	-45.08
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017587402	0	40	-1.0	-54.47	344.11	7.40	-47.07
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN=CC(Br)=C1	REAL300017587403	0	33	-1.0	-48.03	312.25	4.37	-43.66
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017587404	0	38	-1.0	-49.00	354.99	7.07	-41.93
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2COCC2=C1	REAL300017587405	0	39	-1.0	-49.41	331.89	4.87	-44.54
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017587406	0	39	-1.0	-51.47	348.68	1.11	-50.36
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2N=C(C(C)(C)C)SC2=C1	REAL300017587407	0	48	-1.0	-50.65	408.91	7.53	-43.12
COC(=O)CC1(CS(=O)(=O)N(C)CCCCC(=O)[O-])CC1	REAL300017587408	0	43	-1.0	-52.36	363.46	6.16	-46.20
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587409	0	39	-1.0	-59.32	357.94	6.10	-53.22
CC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C(F)C=C1F	REAL300017587410	0	37	-1.0	-47.02	324.90	6.25	-40.77
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587411	0	41	-1.0	-51.44	360.00	6.71	-44.73
CC(C)N1N=CC2=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C21	REAL300017587412	0	46	-1.0	-52.58	388.73	7.18	-45.40
CCCCCCN1C=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C(=O)NC1=O	REAL300017587413	0	52	-1.0	-60.60	430.23	6.32	-54.28
CC1=CN(C2=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C2F)N=C1	REAL300017587414	0	44	-1.0	-52.11	380.48	7.60	-44.51
COC(=O)C1=CC(OC)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])S1	REAL300017587415	0	41	-1.0	-55.26	375.85	4.85	-50.41
CCS(=O)(=O)NCCS(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587416	0	41	-1.0	-59.88	359.57	0.34	-59.54
CC1=CC(F)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1F	REAL300017587417	0	37	-1.0	-50.82	325.01	6.26	-44.56
CC1=CC(Cl)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017587418	0	39	-1.0	-53.14	348.27	7.15	-45.99
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)O1	REAL300017587419	0	31	-1.0	-51.40	302.39	4.38	-47.02
CC1=C(S(=O)(=O)N(C)CCCCC(=O)[O-])OC2=CC=C(F)C=C12	REAL300017587420	0	40	-1.0	-52.73	350.73	6.96	-45.77
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017587421	0	31	-1.0	-47.99	319.13	5.72	-42.27
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017587422	0	37	-1.0	-50.91	343.34	7.14	-43.77
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017587423	0	37	-1.0	-50.67	353.65	7.58	-43.09
CC1=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C2=CC(Cl)=CC=C2S1	REAL300017587424	0	40	-1.0	-52.90	361.50	8.38	-44.52
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CSC2=CC=C(Cl)C=C21	REAL300017587425	0	37	-1.0	-48.24	344.57	7.33	-40.91
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017587426	0	40	-1.0	-49.92	339.50	8.30	-41.62
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017587427	0	40	-1.0	-52.98	349.25	8.15	-44.83
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN(C)C(C(=O)NCC(F)(F)F)=C1	REAL300017587428	0	45	-1.0	-51.54	401.22	4.51	-47.03
CCOC(=O)C1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CN1C	REAL300017587429	0	44	-1.0	-51.16	379.48	6.59	-44.57
CCOC(=O)C1CC2=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C2O1	REAL300017587430	0	48	-1.0	-54.97	411.50	7.88	-47.09
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1	REAL300017587431	0	40	-1.0	-55.39	360.99	3.11	-52.28
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O	REAL300017587432	0	43	-1.0	-58.60	388.67	5.59	-53.01
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC2=NC=NN2C)C=C1	REAL300017587433	0	47	-1.0	-56.96	403.30	7.14	-49.82
CC1=C(S(=O)(=O)N(C)CCCCC(=O)[O-])SC2=CC=CC(F)=C12	REAL300017587434	0	40	-1.0	-51.51	351.95	7.57	-43.94
CN(CCCCC(=O)[O-])S(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017587435	0	45	-1.0	-58.48	395.73	2.66	-55.82
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(F)C=C(C#N)C=C1F	REAL300017587436	0	35	-1.0	-50.25	323.85	6.20	-44.05
CC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1N(C)C	REAL300017587437	0	45	-1.0	-49.48	370.48	6.22	-43.26
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)N1C	REAL300017587438	0	34	-1.0	-51.33	316.97	4.47	-46.86
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587439	0	39	-1.0	-50.37	345.37	7.11	-43.26
CSC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1Cl	REAL300017587440	0	38	-1.0	-52.17	351.08	7.03	-45.14
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN(C)C(Cl)=N1	REAL300017587441	0	34	-1.0	-57.92	318.19	4.49	-53.43
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N	REAL300017587442	0	37	-1.0	-63.85	338.56	6.45	-57.40
CN(CCCCC(=O)[O-])S(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017587443	0	46	-1.0	-53.18	396.80	8.08	-45.10
CN(C)C1=CC=C(Br)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587444	0	42	-1.0	-52.14	355.22	6.29	-45.85
CC1=NN2C=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=NC2=C1Cl	REAL300017587445	0	39	-1.0	-52.38	358.29	5.58	-46.80
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587446	0	40	-1.0	-59.23	359.25	7.84	-51.39
CCC1=NN(C)C(CC)=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587447	0	46	-1.0	-51.05	367.26	5.95	-45.10
CCC1=NOC2=NC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C12	REAL300017587448	0	41	-1.0	-54.78	359.85	3.32	-51.46
CC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC([N+](=O)[O-])=C1F	REAL300017587449	0	39	-1.0	-50.06	351.07	6.97	-43.09
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587450	0	40	-1.0	-59.28	348.92	7.40	-51.88
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017587451	0	37	-1.0	-66.40	326.39	5.14	-61.26
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017587452	0	37	-1.0	-48.86	352.93	7.39	-41.47
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O	REAL300017587453	0	42	-1.0	-64.27	369.01	3.74	-60.53
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017587454	0	33	-1.0	-47.96	316.90	4.58	-43.38
COC(=O)C1CCCCC1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587455	0	46	-1.0	-51.42	359.60	6.28	-45.14
COC(=O)C1(C2=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C2)CC1	REAL300017587456	0	47	-1.0	-54.28	396.95	8.23	-46.05
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN2CCCCC2=N1	REAL300017587457	0	41	-1.0	-59.18	343.80	5.69	-53.49
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=CC=C(Cl)C=C1C#N	REAL300017587458	0	38	-1.0	-53.37	357.09	7.11	-46.26
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017587459	0	40	-1.0	-50.09	366.62	3.72	-46.37
COC1=CC(Br)=C(F)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587460	0	38	-1.0	-49.36	347.51	6.19	-43.17
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017587461	0	43	-1.0	-60.20	364.10	9.45	-50.75
CCC1=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C(C(=O)OC)O1	REAL300017587462	0	43	-1.0	-51.34	378.82	5.97	-45.37
CN(CCCCC(=O)[O-])S(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017587463	0	51	-1.0	-57.86	409.40	7.49	-50.37
COC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C(C)=C1F	REAL300017587464	0	41	-1.0	-52.24	339.08	5.40	-46.84
CN(CCCCC(=O)[O-])S(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017587465	0	54	-1.0	-58.48	412.10	7.18	-51.30
CN(CCCCC(=O)[O-])S(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017587466	0	48	-1.0	-55.98	386.94	5.75	-50.23
CN(CCCCC(=O)[O-])S(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017587467	0	45	-1.0	-51.08	391.63	6.24	-44.84
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587468	0	42	-1.0	-58.18	373.24	8.17	-50.01
CN(CCCCC(=O)[O-])S(=O)(=O)CC1(C#N)CCCCC1	REAL300017587469	0	44	-1.0	-57.70	352.50	6.57	-51.13
CN(CCCCC(=O)[O-])S(=O)(=O)CC1(C)CCCCC1	REAL300017587470	0	46	-1.0	-51.20	347.35	7.18	-44.02
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017587471	0	43	-1.0	-52.23	357.44	6.99	-45.24
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017587472	0	37	-1.0	-53.47	335.94	4.54	-48.93
COC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C1F	REAL300017587473	0	38	-1.0	-49.54	331.61	4.94	-44.60
COCCOC1=CC=C(F)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587474	0	45	-1.0	-50.72	371.84	5.64	-45.08
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587475	0	48	-1.0	-52.19	402.36	6.78	-45.41
CC(C)C1=CC=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587476	0	43	-1.0	-51.54	342.77	7.20	-44.34
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017587477	0	48	-1.0	-52.95	406.07	9.04	-43.91
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C2O1	REAL300017587478	0	49	-1.0	-52.15	419.59	8.25	-43.90
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587479	0	46	-1.0	-53.85	381.43	7.63	-46.22
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017587480	0	34	-1.0	-50.92	323.59	6.38	-44.54
CC1=C(Cl)SC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587481	0	34	-1.0	-49.84	327.59	5.83	-44.01
COC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C(F)=C1	REAL300017587482	0	38	-1.0	-53.42	327.77	4.85	-48.57
CC1=CC=C(C)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1[N+](=O)[O-]	REAL300017587483	0	42	-1.0	-59.34	343.77	8.26	-51.08
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017587484	0	40	-1.0	-52.86	359.61	7.39	-45.47
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017587485	0	44	-1.0	-48.60	375.20	8.11	-40.49
COC(=O)NC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1	REAL300017587486	0	42	-1.0	-56.14	365.80	3.82	-52.32
CN(C)C1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587487	0	42	-1.0	-50.08	347.40	5.96	-44.12
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017587488	0	40	-1.0	-53.39	344.35	6.12	-47.27
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017587490	0	37	-1.0	-52.59	328.08	6.43	-46.16
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017587491	0	37	-1.0	-48.08	353.47	7.16	-40.92
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017587492	0	37	-1.0	-50.72	337.04	6.55	-44.17
CC1=CC(Br)=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587493	0	37	-1.0	-50.72	340.71	6.93	-43.79
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587494	0	45	-1.0	-60.63	375.90	4.66	-55.97
CSC1=CC=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587495	0	38	-1.0	-53.17	324.35	6.28	-46.89
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587496	0	45	-1.0	-66.92	382.29	5.55	-61.37
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017587497	0	46	-1.0	-57.15	392.52	5.52	-51.63
COC1=C(F)C=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017587498	0	40	-1.0	-49.66	361.49	6.48	-43.18
COC(=O)NC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017587499	0	44	-1.0	-50.28	386.57	4.92	-45.36
COC(=O)C1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C(OC)=C1	REAL300017587500	0	44	-1.0	-53.01	375.19	6.18	-46.83
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587501	0	37	-1.0	-48.15	331.70	6.74	-41.41
CC1=CC(C)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017587502	0	42	-1.0	-53.16	353.72	7.59	-45.57
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017587503	0	42	-1.0	-57.99	359.37	6.85	-51.14
CN(CCCCC(=O)[O-])S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017587504	0	40	-1.0	-57.89	335.42	1.94	-55.95
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C	REAL300017587505	0	44	-1.0	-55.78	378.26	6.56	-49.22
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017587506	0	39	-1.0	-58.14	344.12	5.75	-52.39
COC1=CC(F)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C(F)=C1	REAL300017587507	0	38	-1.0	-51.45	332.56	5.11	-46.34
CCOC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C(C)=C1	REAL300017587508	0	44	-1.0	-50.81	356.17	6.28	-44.53
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587509	0	42	-1.0	-60.11	372.49	1.74	-58.37
CN(CCCCC(=O)[O-])S(=O)(=O)CCS(C)(=O)=O	REAL300017587510	0	36	-1.0	-59.79	323.22	0.86	-58.93
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587511	0	43	-1.0	-60.09	370.62	7.40	-52.69
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017587512	0	38	-1.0	-51.81	330.27	5.79	-46.02
CSC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1	REAL300017587513	0	38	-1.0	-51.33	338.81	6.63	-44.70
CCCOC(=O)C1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1	REAL300017587514	0	46	-1.0	-52.02	396.74	7.99	-44.03
CCC(=O)NC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1	REAL300017587515	0	44	-1.0	-58.70	375.27	5.31	-53.39
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017587516	0	40	-1.0	-51.10	358.54	7.34	-43.76
CCN(CC1=CC=CC=C1)S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587517	0	45	-1.0	-50.70	363.29	7.22	-43.48
CCN1C=C(S(=O)(=O)N(C)CCCCC(=O)[O-])N=C1C	REAL300017587518	0	40	-1.0	-55.53	343.56	5.45	-50.08
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017587519	0	33	-1.0	-48.49	316.62	4.50	-43.99
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017587520	0	40	-1.0	-53.09	335.28	5.30	-47.79
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017587521	0	39	-1.0	-55.04	332.40	6.15	-48.89
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017587522	0	46	-1.0	-51.87	385.55	7.43	-44.44
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017587523	0	34	-1.0	-51.30	304.99	5.56	-45.74
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017587524	0	34	-1.0	-50.84	319.60	6.17	-44.67
CC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1C(F)(F)F	REAL300017587525	0	40	-1.0	-47.58	350.30	7.09	-40.49
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017587526	0	40	-1.0	-54.43	370.85	6.41	-48.02
CC1=NN(C)C2=NC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C12	REAL300017587527	0	42	-1.0	-52.09	364.34	5.38	-46.71
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017587528	0	37	-1.0	-49.90	346.11	6.98	-42.92
CC1=NOC2=NC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C12	REAL300017587529	0	38	-1.0	-52.49	338.37	2.58	-49.91
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017587530	0	43	-1.0	-52.67	380.16	8.45	-44.22
COCC1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587531	0	41	-1.0	-51.02	350.94	5.29	-45.73
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017587532	0	36	-1.0	-50.61	332.19	6.56	-44.05
COC(=O)C1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C(C(=O)OC)S1	REAL300017587533	0	43	-1.0	-57.81	395.77	6.85	-50.96
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587534	0	40	-1.0	-58.61	350.25	7.40	-51.21
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017587535	0	37	-1.0	-52.98	333.06	6.77	-46.21
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017587536	0	46	-1.0	-59.29	392.45	4.07	-55.22
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017587537	0	41	-1.0	-52.63	367.26	6.19	-46.44
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017587538	0	34	-1.0	-50.05	324.53	6.54	-43.51
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C	REAL300017587539	0	42	-1.0	-51.22	367.69	3.06	-48.16
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587540	0	39	-2.0	-96.46	338.15	6.66	-89.80
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017587541	0	36	-2.0	-115.21	340.60	6.61	-108.60
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017587542	0	43	-2.0	-94.11	383.54	4.75	-89.36
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587543	0	44	-2.0	-101.68	380.30	7.37	-94.31
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587544	0	43	-2.0	-99.99	371.15	6.85	-93.14
COC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1CC(=O)[O-]	REAL300017587545	0	43	-2.0	-123.37	374.81	6.26	-117.11
CC1=CC(C)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1C(=O)[O-]	REAL300017587546	0	42	-2.0	-109.20	353.90	7.50	-101.70
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587547	0	40	-2.0	-103.20	341.88	4.66	-98.54
COC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017587548	0	44	-2.0	-111.47	384.80	6.01	-105.46
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017587549	0	47	-2.0	-94.02	403.92	7.22	-86.80
CCOC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1C(=O)[O-]	REAL300017587550	0	43	-2.0	-125.84	373.46	7.11	-118.73
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017587551	0	33	-2.0	-114.11	316.24	5.16	-108.95
CC1=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C(C(=O)[O-])O1	REAL300017587552	0	36	-2.0	-99.74	322.86	5.13	-94.61
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017587553	0	42	-2.0	-104.67	368.64	5.98	-98.69
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017587554	0	46	-2.0	-104.32	404.08	7.38	-96.94
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017587555	0	40	-2.0	-102.56	371.44	6.94	-95.62
CC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017587556	0	43	-2.0	-101.74	375.49	7.12	-94.62
CC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017587557	0	49	-2.0	-100.91	417.93	8.05	-92.86
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017587558	0	36	-2.0	-101.87	354.15	7.06	-94.81
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017587559	0	36	-2.0	-99.23	347.94	6.97	-92.26
CC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017587560	0	42	-2.0	-108.13	352.27	7.24	-100.89
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587561	0	39	-2.0	-97.85	333.16	6.62	-91.23
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017587562	0	36	-2.0	-95.16	348.37	6.78	-88.38
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017587563	0	36	-2.0	-94.80	333.48	6.23	-88.57
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017587564	0	36	-2.0	-95.24	330.00	6.39	-88.85
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017587565	0	36	-2.0	-106.24	328.83	6.17	-100.07
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587566	0	39	-2.0	-97.14	346.86	7.04	-90.10
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017587567	0	36	-2.0	-104.40	347.19	6.74	-97.66
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017587568	0	36	-2.0	-101.38	344.84	6.65	-94.73
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1F	REAL300017587569	0	39	-2.0	-97.67	346.99	6.74	-90.93
CCOC(=O)C1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C1F	REAL300017587570	0	43	-1.0	-50.69	377.07	7.17	-43.52
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017587571	0	42	-1.0	-60.79	361.86	6.70	-54.09
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017587572	0	34	-1.0	-50.42	309.64	5.98	-44.44
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587573	0	53	-1.0	-58.66	420.48	9.63	-49.03
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017587574	0	37	-1.0	-52.54	348.17	7.28	-45.26
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017587575	0	35	-1.0	-49.71	325.09	6.34	-43.37
CC(=O)NC1=CC(F)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1Cl	REAL300017587576	0	41	-1.0	-55.77	368.42	5.06	-50.71
CC1CC2=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C2O1	REAL300017587577	0	42	-1.0	-51.48	355.06	6.25	-45.23
COC1=CC(Cl)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1Cl	REAL300017587578	0	38	-1.0	-50.37	349.85	5.81	-44.56
CCC1=CC=CC(CC)=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587579	0	46	-1.0	-48.61	348.86	8.42	-40.19
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587580	0	46	-1.0	-56.64	377.67	4.18	-52.46
COC(=O)C1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CS1	REAL300017587581	0	37	-1.0	-56.20	343.38	5.26	-50.94
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587582	0	43	-1.0	-58.32	382.88	8.34	-49.98
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017587583	0	45	-1.0	-51.44	404.02	8.96	-42.48
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017587584	0	40	-1.0	-52.53	364.44	6.34	-46.19
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017587585	0	40	-1.0	-54.13	381.16	6.86	-47.27
COC(=O)C1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1C	REAL300017587586	0	43	-1.0	-54.64	361.66	6.97	-47.67
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017587587	0	36	-1.0	-48.59	348.13	6.90	-41.69
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587588	0	38	-1.0	-47.68	350.36	6.36	-41.32
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587589	0	46	-1.0	-51.16	373.26	6.13	-45.03
CCOC(=O)N1CCC(S(=O)(=O)N(C)CCCCC(=O)[O-])CC1	REAL300017587590	0	48	-1.0	-55.52	389.57	5.62	-49.90
CC1=NC(C2=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C2)=CO1	REAL300017587591	0	43	-1.0	-56.15	372.25	4.63	-51.52
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017587592	0	33	-1.0	-47.65	323.04	4.65	-43.00
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017587593	0	37	-1.0	-54.88	327.77	6.04	-48.84
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017587594	0	37	-1.0	-50.95	324.06	4.31	-46.64
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN=C2CCCN12	REAL300017587595	0	38	-1.0	-49.97	323.03	5.02	-44.95
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017587596	0	42	-1.0	-49.35	349.58	6.20	-43.15
COC1=CC=C(Cl)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587597	0	38	-1.0	-52.69	332.71	5.21	-47.48
COC(=O)C1=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C2=CC=CC=C2S1	REAL300017587598	0	43	-1.0	-55.85	381.75	8.29	-47.56
COC(=O)CC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1	REAL300017587599	0	43	-1.0	-56.35	375.57	7.05	-49.30
CN(CCCCC(=O)[O-])S(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017587600	0	41	-1.0	-52.31	343.24	7.57	-44.74
CC1=CC=C(N2C=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=N2)C=C1	REAL300017587601	0	44	-1.0	-52.41	380.59	7.41	-45.00
CN(CCCCC(=O)[O-])S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017587602	0	52	-1.0	-54.64	437.78	7.84	-46.80
CN(CCCCC(=O)[O-])S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017587603	0	52	-1.0	-59.76	433.73	7.66	-52.10
CN(CCCCC(=O)[O-])S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017587604	0	49	-1.0	-53.63	416.18	6.72	-46.91
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N(C)CCCCC(=O)[O-])S1	REAL300017587605	0	36	-1.0	-50.05	337.30	6.02	-44.03
CC(=O)N1CCC2=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C21	REAL300017587606	0	45	-1.0	-64.97	376.41	6.70	-58.27
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017587607	0	34	-1.0	-49.47	322.44	6.52	-42.95
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017587608	0	34	-1.0	-49.47	332.01	6.64	-42.83
COC1=CC(C)=CC(C)=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587609	0	44	-1.0	-52.98	355.54	7.17	-45.81
CC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C1C#N	REAL300017587610	0	38	-1.0	-49.79	335.85	6.47	-43.32
COC(=O)C1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1F	REAL300017587611	0	40	-1.0	-50.37	355.18	6.26	-44.11
COC1=CC=C(Cl)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587612	0	38	-1.0	-51.36	337.24	6.04	-45.32
COC1=CC=C(C)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587613	0	41	-1.0	-52.07	334.33	5.36	-46.71
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017587614	0	35	-1.0	-51.85	336.37	6.46	-45.39
COC1=CC(C)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1Cl	REAL300017587615	0	41	-1.0	-53.46	350.29	5.97	-47.49
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])S1	REAL300017587616	0	40	-1.0	-50.01	370.25	6.35	-43.66
CC(=O)NC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1F	REAL300017587617	0	41	-1.0	-53.53	357.07	4.58	-48.95
COC1=CC(Cl)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1OC	REAL300017587618	0	42	-1.0	-51.07	363.03	5.16	-45.91
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017587619	0	38	-1.0	-52.39	341.35	5.21	-47.18
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017587620	0	37	-1.0	-47.34	340.21	6.63	-40.71
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1C	REAL300017587621	0	45	-1.0	-54.23	387.21	2.65	-51.58
CCOC(=O)C1=CC2=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C2S1	REAL300017587622	0	46	-1.0	-53.81	410.50	8.61	-45.20
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(CC#N)=C1	REAL300017587623	0	38	-1.0	-53.99	338.13	6.73	-47.26
COC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C(Br)=C1	REAL300017587624	0	38	-1.0	-49.89	336.17	5.35	-44.54
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017587625	0	39	-1.0	-57.91	354.78	1.26	-56.65
CC1=CC2=C(C=C1S(=O)(=O)N(C)CCCCC(=O)[O-])OCO2	REAL300017587626	0	40	-1.0	-50.93	330.68	4.72	-46.21
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587627	0	40	-1.0	-49.65	341.74	6.83	-42.82
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017587628	0	34	-1.0	-47.98	321.06	6.45	-41.53
CC1=CC(F)=CC(C)=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587629	0	40	-1.0	-47.10	322.58	6.93	-40.17
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017587630	0	34	-1.0	-49.59	320.71	6.41	-43.18
COC1=CC2=C(C=C1S(=O)(=O)N(C)CCCCC(=O)[O-])OCC(=O)N2	REAL300017587631	0	44	-1.0	-53.83	371.16	2.74	-51.09
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)S1	REAL300017587632	0	32	-1.0	-51.23	310.51	5.20	-46.03
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017587633	0	35	-1.0	-55.77	318.88	4.11	-51.66
COC1=CN=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587634	0	37	-1.0	-50.38	320.49	3.03	-47.35
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017587635	0	34	-1.0	-50.59	319.30	6.10	-44.49
COC(=O)C1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1OC	REAL300017587636	0	44	-1.0	-52.19	377.94	6.29	-45.90
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017587637	0	38	-1.0	-57.22	349.27	2.94	-54.28
CCOC1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587638	0	41	-1.0	-52.71	347.24	5.79	-46.92
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL300017587639	0	45	-1.0	-53.37	374.66	6.89	-46.48
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017587640	0	38	-1.0	-49.02	352.53	6.75	-42.27
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017587641	0	36	-2.0	-94.38	345.18	6.89	-87.49
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587642	0	40	-2.0	-102.27	348.83	6.07	-96.20
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017587643	0	37	-2.0	-120.05	333.12	4.18	-115.87
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017587644	0	40	-2.0	-98.84	358.53	7.46	-91.38
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017587645	0	36	-2.0	-96.31	332.41	6.46	-89.85
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017587646	0	42	-2.0	-97.46	370.65	7.75	-89.71
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017587647	0	36	-2.0	-97.24	326.70	6.11	-91.13
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017587648	0	39	-2.0	-99.18	349.25	6.95	-92.23
COC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1C(=O)[O-]	REAL300017587649	0	40	-2.0	-105.00	351.61	6.20	-98.80
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017587650	0	40	-2.0	-97.77	358.15	6.45	-91.32
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017587651	0	40	-2.0	-104.88	361.64	6.47	-98.41
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017587652	0	36	-2.0	-96.58	326.66	6.12	-90.46
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017587653	0	36	-2.0	-102.25	336.81	6.53	-95.72
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587654	0	39	-2.0	-112.39	346.28	6.74	-105.65
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017587655	0	44	-2.0	-99.24	388.07	7.55	-91.69
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017587656	0	36	-2.0	-92.50	332.98	6.16	-86.34
CC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017587657	0	42	-2.0	-112.60	363.27	7.37	-105.23
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017587658	0	38	-2.0	-98.73	354.67	6.87	-91.86
COC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017587659	0	40	-2.0	-99.25	359.94	6.57	-92.68
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017587660	0	36	-2.0	-101.23	340.54	6.62	-94.61
CC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017587661	0	39	-2.0	-101.06	351.32	6.86	-94.20
CC1=CC(F)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1C(=O)[O-]	REAL300017587662	0	39	-2.0	-97.05	342.75	6.65	-90.40
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1Cl	REAL300017587663	0	39	-2.0	-97.23	348.68	6.97	-90.26
CC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017587664	0	39	-2.0	-98.32	357.71	7.16	-91.16
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587665	0	39	-2.0	-98.50	345.67	7.05	-91.45
COC1=CC(Cl)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1C(=O)[O-]	REAL300017587666	0	40	-2.0	-110.41	359.95	6.58	-103.83
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017587667	0	40	-2.0	-96.64	365.34	6.58	-90.06
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017587668	0	38	-2.0	-97.53	345.65	7.92	-89.61
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017587669	0	33	-2.0	-99.70	318.73	5.33	-94.37
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017587670	0	39	-2.0	-109.62	346.52	6.90	-102.72
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017587671	0	38	-2.0	-126.87	350.90	7.21	-119.66
CC1=CC(C)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C(C)=C1CC(=O)[O-]	REAL300017587672	0	48	-2.0	-100.70	379.15	8.58	-92.12
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017587673	0	38	-2.0	-117.41	348.38	8.05	-109.36
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1	REAL300017587674	0	45	-2.0	-103.33	379.70	8.28	-95.05
CC1=C(Cl)C=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1C(=O)[O-]	REAL300017587675	0	39	-2.0	-104.45	360.82	7.23	-97.22
CC1=C(F)C=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1C(=O)[O-]	REAL300017587676	0	39	-2.0	-103.47	352.02	6.84	-96.63
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017587677	0	42	-2.0	-117.42	367.51	8.32	-109.10
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017587678	0	35	-1.0	-60.79	332.08	6.60	-54.19
CC1=CC=C(C#N)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587679	0	38	-1.0	-54.83	325.66	6.51	-48.32
COC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1C(=O)N(C)C	REAL300017587680	0	48	-1.0	-53.93	384.61	5.42	-48.51
CC1CC2=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC(Cl)=C2O1	REAL300017587681	0	42	-1.0	-47.94	369.67	6.69	-41.25
CC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017587682	0	39	-1.0	-49.47	340.09	6.75	-42.72
CC1=CC=C(Br)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587683	0	37	-1.0	-51.70	325.62	6.57	-45.13
COC(=O)C1=COC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587684	0	37	-1.0	-53.85	337.89	4.39	-49.46
COC1=CC=CC=C1N1C=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=N1	REAL300017587685	0	45	-1.0	-57.45	385.75	6.39	-51.06
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017587686	0	36	-1.0	-52.51	330.01	5.13	-47.38
CC(=O)N(C)C1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1	REAL300017587687	0	44	-1.0	-57.31	376.85	6.26	-51.05
COC1=C(S(=O)(=O)N(C)CCCCC(=O)[O-])SC=C1	REAL300017587688	0	35	-1.0	-54.16	314.40	3.81	-50.35
CC(=O)NC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C1C	REAL300017587689	0	44	-1.0	-57.26	370.47	5.37	-51.89
CN(CCCCC(=O)[O-])S(=O)(=O)CCCC(F)(F)F	REAL300017587690	0	36	-1.0	-52.21	320.71	5.24	-46.97
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017587691	0	39	-1.0	-59.37	342.84	5.66	-53.71
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017587692	0	40	-1.0	-54.07	337.72	3.42	-50.65
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL300017587693	0	46	-1.0	-52.44	372.23	6.20	-46.24
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017587694	0	36	-1.0	-51.23	332.74	4.88	-46.35
CC1=CC=C(Cl)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587695	0	37	-1.0	-51.92	322.96	6.50	-45.42
COC1=CC=CC(OC)=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587696	0	42	-1.0	-53.14	347.88	6.09	-47.05
CC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CN=C1Cl	REAL300017587697	0	36	-1.0	-49.01	328.66	4.86	-44.15
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017587698	0	40	-1.0	-54.00	347.23	4.63	-49.37
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017587699	0	33	-1.0	-55.03	317.29	5.34	-49.69
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL300017587700	0	43	-1.0	-51.10	371.00	7.29	-43.81
CC1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1C#N	REAL300017587701	0	38	-1.0	-59.70	335.28	6.58	-53.12
COC1=CC(OC)=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587702	0	42	-1.0	-53.31	356.99	4.25	-49.06
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017587703	0	35	-1.0	-52.38	324.01	6.30	-46.08
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)N=CN2C	REAL300017587704	0	40	-1.0	-56.33	346.28	6.99	-49.34
CC1=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C2=NC=CC=C2C=C1	REAL300017587705	0	42	-1.0	-54.45	343.22	7.12	-47.33
CCC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1CC	REAL300017587706	0	46	-1.0	-49.50	372.94	8.13	-41.37
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587707	0	42	-1.0	-48.53	344.35	7.51	-41.02
CC1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1Cl	REAL300017587708	0	37	-1.0	-50.88	323.03	6.50	-44.38
COC(=O)C1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C(C)O1	REAL300017587709	0	40	-1.0	-51.46	349.30	5.00	-46.46
CC1=C(C)SC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587710	0	37	-1.0	-51.44	330.97	6.03	-45.41
CC1=CC=CC(F)=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587711	0	37	-1.0	-51.96	311.57	6.41	-45.55
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CN=C1N	REAL300017587712	0	35	-1.0	-49.72	318.50	3.50	-46.22
CCC1=NC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])S1	REAL300017587713	0	36	-1.0	-50.28	328.02	4.23	-46.05
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CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017587718	0	42	-1.0	-58.16	357.62	4.11	-54.05
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COC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CN=C1Cl	REAL300017587728	0	37	-1.0	-49.15	338.88	3.61	-45.54
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL300017587729	0	38	-1.0	-53.95	345.63	6.74	-47.21
COC(=O)C1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=N1	REAL300017587730	0	39	-1.0	-52.32	348.75	4.48	-47.84
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017587731	0	33	-1.0	-52.45	313.69	4.98	-47.47
COCC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1	REAL300017587732	0	41	-1.0	-52.05	353.69	5.34	-46.71
COC1=CC(C#N)=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587733	0	39	-1.0	-51.97	341.24	5.92	-46.05
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587734	0	40	-1.0	-50.88	369.53	6.81	-44.07
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017587735	0	37	-1.0	-51.86	333.31	3.34	-48.52
CCOC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=N1	REAL300017587736	0	40	-1.0	-49.97	347.05	3.26	-46.71
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300017587737	0	43	-1.0	-63.56	383.65	3.81	-59.75
CC(=O)NC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C1F	REAL300017587738	0	41	-1.0	-53.74	357.89	4.58	-49.16
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C21	REAL300017587739	0	48	-1.0	-58.51	388.35	7.17	-51.34
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017587740	0	37	-1.0	-52.65	323.83	4.28	-48.37
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587741	0	40	-1.0	-49.77	343.86	7.14	-42.63
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587742	0	44	-1.0	-60.98	381.21	3.04	-57.94
CC(=O)N1CCC2=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C2CC1	REAL300017587743	0	51	-1.0	-56.29	408.62	7.52	-48.77
COC(=O)C1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1C(F)(F)F	REAL300017587744	0	43	-1.0	-56.47	380.81	7.03	-49.44
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587745	0	43	-1.0	-51.58	363.47	7.83	-43.75
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017587746	0	37	-1.0	-51.31	329.78	6.83	-44.48
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017587747	0	37	-1.0	-52.92	342.70	7.68	-45.24
COCCNC(=O)C1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587748	0	48	-1.0	-62.91	407.41	3.76	-59.15
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587749	0	47	-1.0	-55.12	397.03	7.10	-48.02
CCOC(=O)C1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C1C	REAL300017587750	0	46	-1.0	-52.15	388.57	7.68	-44.47
CCOC(=O)CC1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587751	0	46	-1.0	-53.54	394.69	7.93	-45.61
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1OC	REAL300017587752	0	45	-1.0	-53.08	390.12	5.42	-47.66
CCOC(=O)C1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C(F)C=C1C	REAL300017587753	0	46	-1.0	-51.45	390.91	7.67	-43.78
CN(CCCCC(=O)[O-])S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017587754	0	40	-1.0	-51.88	357.72	7.61	-44.27
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587755	0	43	-1.0	-54.00	374.89	7.12	-46.88
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017587756	0	44	-1.0	-50.18	370.08	8.98	-41.20
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1	REAL300017587757	0	48	-1.0	-54.80	417.76	3.40	-51.40
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=CC=CC=C1Br	REAL300017587758	0	37	-1.0	-52.67	336.27	6.89	-45.78
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CN1C	REAL300017587759	0	46	-1.0	-50.70	398.47	6.77	-43.93
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017587760	0	38	-1.0	-53.39	345.49	6.50	-46.89
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017587761	0	37	-1.0	-53.24	332.79	6.54	-46.70
CC1=NC(Cl)=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587762	0	36	-1.0	-50.50	325.68	5.07	-45.43
CC1=NC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C(Br)N1C	REAL300017587763	0	37	-1.0	-52.44	334.46	4.93	-47.51
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017587764	0	35	-1.0	-52.27	319.31	4.41	-47.86
COC(=O)C(C)(C)CS(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587765	0	42	-1.0	-50.46	344.64	5.51	-44.95
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587766	0	47	-1.0	-63.52	388.01	6.40	-57.12
COC(=O)C1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C(F)=C1	REAL300017587767	0	40	-1.0	-53.97	353.00	6.21	-47.76
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587768	0	45	-1.0	-54.68	390.63	5.06	-49.62
CC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1C(=O)OC(C)C	REAL300017587769	0	49	-1.0	-49.54	408.80	8.39	-41.15
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1	REAL300017587770	0	46	-1.0	-56.61	402.28	4.82	-51.79
COC(=O)C1(CS(=O)(=O)N(C)CCCCC(=O)[O-])CCCC1	REAL300017587771	0	46	-1.0	-57.51	371.96	6.75	-50.76
COCC1=CC(Cl)=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587772	0	41	-1.0	-51.74	370.42	5.84	-45.90
CC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C1C(F)(F)F	REAL300017587773	0	40	-1.0	-48.44	350.31	7.08	-41.36
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017587774	0	45	-1.0	-49.39	401.27	8.93	-40.46
COC(=O)CC1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587775	0	43	-1.0	-53.65	372.83	7.00	-46.65
CN(CCCCC(=O)[O-])S(=O)(=O)CC12CCC(CC1)C2	REAL300017587776	0	44	-1.0	-51.64	342.16	7.14	-44.50
CN(CCCCC(=O)[O-])S(=O)(=O)CCC1=CC=CC=C1Br	REAL300017587777	0	40	-1.0	-49.66	357.17	7.54	-42.12
COC(=O)C1(CS(=O)(=O)N(C)CCCCC(=O)[O-])CCC1	REAL300017587778	0	43	-1.0	-57.89	356.37	6.08	-51.81
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017587779	0	34	-1.0	-50.00	330.58	5.84	-44.16
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587780	0	47	-1.0	-57.03	408.47	5.97	-51.06
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587781	0	50	-1.0	-56.82	430.33	6.90	-49.92
COC(=O)C1(CS(=O)(=O)N(C)CCCCC(=O)[O-])CCCCC1	REAL300017587782	0	49	-1.0	-56.54	383.69	7.17	-49.37
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587783	0	42	-1.0	-53.53	367.79	6.62	-46.91
CN(CCCCC(=O)[O-])S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300017587784	0	36	-1.0	-58.23	326.45	4.54	-53.69
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CNC2=CC=CC=C12	REAL300017587785	0	38	-1.0	-55.26	326.58	5.44	-49.82
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1	REAL300017587786	0	47	-1.0	-55.45	397.83	9.48	-45.97
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017587787	0	37	-1.0	-50.32	351.02	7.33	-42.99
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017587788	0	37	-1.0	-50.77	341.90	6.92	-43.85
COC1=CC=C(Br)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1F	REAL300017587789	0	38	-1.0	-51.20	340.63	5.68	-45.52
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587790	0	44	-1.0	-53.47	372.08	7.99	-45.48
CN(CCCCC(=O)[O-])S(=O)(=O)CCC(C)(C)C1CC1	REAL300017587791	0	46	-1.0	-51.51	361.79	7.10	-44.41
CN(CCCCC(=O)[O-])S(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017587792	0	38	-1.0	-51.59	344.25	7.26	-44.33
CN(CCCCC(=O)[O-])S(=O)(=O)CCCC(C)(F)F	REAL300017587793	0	39	-1.0	-53.14	335.19	5.76	-47.38
CN(CCCCC(=O)[O-])S(=O)(=O)CCCC1=CC=CC=C1	REAL300017587794	0	43	-1.0	-51.69	362.47	7.88	-43.81
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017587795	0	36	-2.0	-92.75	337.40	6.19	-86.56
CC1=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C(C(N)=O)O1	REAL300017587796	0	38	-1.0	-53.43	330.98	1.05	-52.38
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1OC	REAL300017587797	0	47	-2.0	-103.58	402.81	6.83	-96.75
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587798	0	40	-2.0	-97.60	348.86	6.09	-91.51
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017587799	0	36	-2.0	-101.05	325.32	6.03	-95.02
CCCC1=CC=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587800	0	43	-1.0	-52.97	353.04	8.33	-44.64
CN(CCCCC(=O)[O-])S(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017587801	0	43	-1.0	-52.86	357.85	6.32	-46.54
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CSC=C1C(F)F	REAL300017587802	0	34	-1.0	-53.64	315.78	5.62	-48.02
CN(CCCCC(=O)[O-])S(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017587803	0	40	-1.0	-52.72	347.40	7.17	-45.55
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587804	0	50	-1.0	-51.89	412.15	8.42	-43.47
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017587805	0	39	-1.0	-56.97	332.56	6.25	-50.72
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC=C21	REAL300017587806	0	54	-1.0	-60.56	422.83	8.03	-52.53
COC(=O)C1=CN(C)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587807	0	41	-1.0	-56.63	359.40	5.89	-50.74
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1	REAL300017587808	0	48	-1.0	-52.61	393.57	5.73	-46.88
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017587809	0	49	-1.0	-57.90	406.59	8.22	-49.68
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C21	REAL300017587810	0	48	-1.0	-65.22	396.72	7.51	-57.71
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017587811	0	41	-1.0	-53.19	347.91	5.32	-47.87
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=NN1C1CCC1	REAL300017587812	0	41	-1.0	-49.44	343.59	5.47	-43.97
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017587813	0	44	-1.0	-52.32	368.82	6.20	-46.12
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017587814	0	38	-3.0	-171.36	354.89	6.77	-164.59
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587815	0	40	-2.0	-107.43	349.62	5.27	-102.16
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017587816	0	36	-3.0	-171.02	326.84	4.88	-166.14
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017587816	1	37	-2.0	-102.21	328.40	4.14	-98.07
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017587817	0	35	-2.0	-99.58	323.46	4.30	-95.28
CC1=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C(C(=O)[O-])=NN1	REAL300017587818	0	36	-2.0	-121.79	315.84	3.96	-117.83
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587819	0	39	-2.0	-102.63	337.64	6.66	-95.97
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017587820	0	33	-2.0	-94.78	320.54	4.97	-89.81
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017587821	0	40	-1.0	-51.50	363.28	6.45	-45.05
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CCCCCOC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1C(C)C	REAL300017587827	0	59	-1.0	-48.51	470.33	10.18	-38.33
COC1=CC(C(C)C)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1C	REAL300017587828	0	50	-1.0	-52.21	392.50	7.27	-44.94
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587829	0	44	-1.0	-51.87	365.54	7.09	-44.78
CC1=CSC(C)=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587830	0	37	-1.0	-46.66	310.12	5.97	-40.69
CC1CC2=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C2O1	REAL300017587831	0	42	-1.0	-54.73	351.18	6.35	-48.38
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN=C(C(C)(C)C)S1	REAL300017587832	0	42	-1.0	-50.13	366.68	5.31	-44.82
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1	REAL300017587833	0	42	-1.0	-56.95	366.86	7.82	-49.13
COC1=C(F)C=CC(F)=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587834	0	38	-1.0	-49.58	330.51	6.20	-43.38
CC1=C(Br)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C(C)S1	REAL300017587835	0	37	-1.0	-46.29	333.16	6.71	-39.58
CC1=CC(Cl)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C(Br)=C1	REAL300017587836	0	37	-1.0	-51.24	343.20	7.64	-43.60
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CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017587838	0	40	-1.0	-52.60	346.18	6.12	-46.48
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C21	REAL300017587839	0	48	-1.0	-53.34	395.14	7.13	-46.21
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CSC=C1Cl	REAL300017587840	0	31	-1.0	-51.40	296.58	4.88	-46.52
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Br)=NN1C	REAL300017587841	0	34	-1.0	-50.28	321.42	3.74	-46.54
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017587842	0	36	-1.0	-49.10	329.81	4.72	-44.38
CC1=NN2C=CC=NC2=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587843	0	39	-1.0	-60.00	338.70	5.26	-54.74
CN(CCCCC(=O)[O-])S(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1	REAL300017587844	0	43	-1.0	-48.42	338.55	5.47	-42.95
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017587845	0	38	-1.0	-50.09	347.75	6.04	-44.05
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CN(CCCCC(=O)[O-])S(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017587848	0	38	-1.0	-52.33	347.91	6.04	-46.29
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017587849	0	37	-1.0	-61.07	342.92	5.35	-55.72
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(C2CC2)=NN1C	REAL300017587850	0	41	-1.0	-50.19	348.82	5.41	-44.78
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COC1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1OC	REAL300017587852	0	42	-1.0	-53.29	351.67	5.46	-47.83
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017587853	0	43	-1.0	-54.66	364.17	2.80	-51.86
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(C#N)=C1	REAL300017587854	0	35	-1.0	-48.19	336.39	6.47	-41.72
CN(CCCCC(=O)[O-])S(=O)(=O)C1=COC2=CC=CC=C12	REAL300017587855	0	37	-1.0	-52.71	322.86	5.76	-46.95
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COC(=O)C1=C(Br)OC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587857	0	37	-1.0	-51.63	356.65	5.03	-46.60
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CCCC1	REAL300017587858	0	47	-1.0	-50.69	380.10	6.37	-44.32
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(C#N)SC2=CC=CC=C21	REAL300017587859	0	38	-1.0	-56.12	347.48	7.50	-48.62
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1	REAL300017587860	0	40	-2.0	-98.93	368.11	6.68	-92.25
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CC1	REAL300017587861	0	41	-1.0	-53.23	347.00	5.28	-47.95
CN(CCCCC(=O)[O-])C(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017587862	0	36	-1.0	-51.73	329.58	9.51	-42.22
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017587863	0	38	-1.0	-50.83	335.13	5.15	-45.68
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017587864	0	38	-1.0	-56.82	347.96	6.06	-50.76
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017587865	0	37	-1.0	-53.09	324.40	4.74	-48.35
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C2N=NN(C)C2=CC=C1	REAL300017587866	0	39	-1.0	-63.44	338.88	4.18	-59.26
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017587867	0	34	-2.0	-94.53	331.21	5.34	-89.19
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CN(CCCCC(=O)[O-])S(=O)(=O)N1CCCC(C)(C)C1	REAL300017587869	0	45	-1.0	-50.45	353.07	6.00	-44.45
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CN(CCCCC(=O)[O-])S(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017587871	0	37	-1.0	-52.47	327.36	5.85	-46.62
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL300017587872	0	44	-1.0	-52.45	365.03	5.85	-46.60
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587873	0	52	-1.0	-51.62	403.11	9.12	-42.50
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017587874	0	40	-1.0	-51.87	367.08	7.44	-44.43
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(Cl)SC=C1	REAL300017587875	0	31	-1.0	-50.54	297.37	4.99	-45.55
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017587876	0	44	-1.0	-51.42	372.00	6.30	-45.12
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017587877	0	38	-1.0	-48.38	328.57	6.61	-41.77
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017587878	0	45	-1.0	-52.59	390.59	8.54	-44.05
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(C)(C)C(N)=O)C=C1	REAL300017587879	0	47	-1.0	-57.70	385.67	3.97	-53.73
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CCCC1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587881	0	43	-1.0	-49.54	360.26	7.78	-41.76
COC(=O)C1=NN(C)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587882	0	40	-1.0	-52.71	355.72	3.95	-48.76
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1C#N	REAL300017587883	0	35	-1.0	-51.80	315.53	5.75	-46.05
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C2CCCC2=NN1C	REAL300017587884	0	41	-1.0	-51.44	342.48	5.22	-46.22
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017587885	0	38	-1.0	-50.10	354.46	6.99	-43.11
COC(=O)C1=CC2=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C2C=C1	REAL300017587886	0	46	-1.0	-51.15	396.51	8.46	-42.69
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=NN1C(C)(C)C	REAL300017587887	0	43	-1.0	-51.72	347.63	5.42	-46.30
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN(C(C)(C)C)N=C1	REAL300017587888	0	43	-1.0	-51.55	363.11	5.33	-46.22
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CNN=C1C1CCC1	REAL300017587889	0	41	-1.0	-50.26	340.09	4.55	-45.71
CC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CN=C1C(F)(F)F	REAL300017587890	0	39	-1.0	-49.11	348.93	5.46	-43.65
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017587891	0	37	-1.0	-48.40	343.15	6.72	-41.68
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(CF)C=C1	REAL300017587892	0	37	-1.0	-52.18	326.60	6.42	-45.76
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017587893	0	34	-1.0	-51.82	321.09	5.97	-45.85
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017587894	0	34	-1.0	-50.58	327.88	5.69	-44.89
CN(CCCCC(=O)[O-])S(=O)(=O)N1CCC(F)(F)CC1	REAL300017587895	0	39	-1.0	-48.73	326.82	4.90	-43.83
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017587896	0	37	-1.0	-47.04	347.78	6.99	-40.05
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017587897	0	37	-1.0	-58.85	321.38	7.06	-51.79
CCCC(=O)C1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587898	0	45	-1.0	-60.35	380.45	7.60	-52.75
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017587899	0	45	-1.0	-51.79	366.58	8.74	-43.05
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C	REAL300017587900	0	44	-1.0	-55.12	378.25	7.33	-47.79
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017587901	0	40	-1.0	-51.17	361.03	6.64	-44.53
CN(CCCCC(=O)[O-])S(=O)(=O)N1CC2=CC=CC=C2C1	REAL300017587902	0	40	-1.0	-50.62	340.41	6.09	-44.53
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F	REAL300017587903	0	39	-1.0	-51.07	351.00	6.20	-44.87
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017587904	0	43	-1.0	-60.07	372.16	5.61	-54.46
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017587905	0	34	-1.0	-54.17	319.68	5.84	-48.33
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C2CC2)=C1	REAL300017587906	0	41	-1.0	-50.68	347.23	7.75	-42.93
COC1=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=CS1	REAL300017587907	0	35	-1.0	-51.68	316.17	4.20	-47.48
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017587908	0	37	-1.0	-53.05	332.28	7.22	-45.83
COC(=O)C1=C(C)SC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587909	0	40	-1.0	-50.89	364.79	5.96	-44.93
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017587910	0	41	-1.0	-52.53	347.53	7.66	-44.87
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017587911	0	44	-1.0	-50.42	362.82	6.25	-44.17
CCC(C)N1N=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587912	0	43	-1.0	-49.35	354.97	5.41	-43.94
CNC(=O)NC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C=C1	REAL300017587913	0	43	-1.0	-59.53	369.82	3.12	-56.41
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(S(C)(=O)=O)=CS1	REAL300017587914	0	37	-1.0	-57.19	351.95	2.14	-55.05
CN(CCCCC(=O)[O-])S(=O)(=O)N(C)C1CCCCCC1	REAL300017587915	0	48	-1.0	-47.80	364.23	6.53	-41.27
COC1=CC(F)=C(F)C=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587916	0	38	-1.0	-49.54	333.21	5.64	-43.90
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1CCOCC1	REAL300017587917	0	48	-1.0	-51.42	389.78	4.61	-46.81
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(C)(F)F)=C1	REAL300017587918	0	40	-1.0	-52.92	349.09	7.09	-45.83
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017587919	0	38	-1.0	-51.81	335.14	5.15	-46.66
CN(CCCCC(=O)[O-])S(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017587920	0	49	-1.0	-49.36	390.27	8.16	-41.20
COC1=CC=C(S(=O)(=O)N(C)CCCCC(=O)[O-])S1	REAL300017587921	0	35	-1.0	-50.70	321.80	4.09	-46.61
CC1=CC(C)=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C2=NC=CC=C12	REAL300017587922	0	45	-1.0	-59.12	364.68	7.74	-51.38
CN(CCCCC(=O)[O-])S(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017587923	0	42	-1.0	-49.40	351.87	5.67	-43.73
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN(CCF)N=C1	REAL300017587924	0	37	-1.0	-51.54	330.68	4.35	-47.19
CCOCC1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587925	0	44	-1.0	-51.05	372.80	6.26	-44.79
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017587926	0	36	-2.0	-113.06	329.42	6.10	-106.96
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1	REAL300017587927	0	36	-2.0	-104.02	337.30	6.30	-97.72
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(C2=CC=CC=C2)=NN1C	REAL300017587928	0	44	-1.0	-52.87	379.04	6.80	-46.07
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017587929	0	47	-1.0	-52.50	384.40	6.58	-45.92
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CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1CF	REAL300017587931	0	37	-1.0	-55.43	319.35	6.76	-48.67
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CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017587939	0	39	-1.0	-54.39	344.54	6.32	-48.07
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CN(CCCCC(=O)[O-])S(=O)(=O)C1=CN(C)N=C1C1=CC=CC=C1	REAL300017587946	0	44	-1.0	-58.55	377.68	6.95	-51.60
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CN(CCCCC(=O)[O-])S(=O)(=O)C=CC1=CC=C(F)C=C1	REAL300017587948	0	38	-1.0	-49.26	336.42	6.90	-42.36
CN(CCCCC(=O)[O-])S(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017587949	0	38	-1.0	-49.87	351.31	7.45	-42.42
CN(CCCCC(=O)[O-])S(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017587950	0	38	-1.0	-48.92	351.30	7.46	-41.46
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017587951	0	38	-1.0	-48.66	340.18	6.90	-41.76
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CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C	REAL300017587953	0	56	-1.0	-49.17	425.46	9.74	-39.43
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CCOC(=O)C1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=N[N-]1	REAL300017587957	1	39	-2.0	-94.37	354.95	3.30	-91.07
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CN(CCCCC(=O)[O-])C(=O)N1C[C@H]2CC[C@@](C)(C1)C2(C)C	REAL300017587959	0	51	-1.0	-53.13	353.91	9.42	-43.71
CN(CCCCC(=O)[O-])S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL300017587960	0	46	-1.0	-48.38	353.52	5.94	-42.44
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CN(CCCCC(=O)[O-])C(=O)N(C)C1CCS(=O)(=O)C1	REAL300017587966	0	41	-1.0	-61.77	326.78	3.90	-57.87
CN(CCCCC(=O)[O-])C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C	REAL300017587967	0	53	-1.0	-55.11	403.87	8.64	-46.47
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COC1=C(Br)C=CC(F)=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587969	0	38	-1.0	-49.16	344.75	6.77	-42.39
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017587970	0	38	-1.0	-56.70	348.93	6.56	-50.14
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017587971	0	38	-1.0	-50.43	341.37	5.21	-45.22
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL300017587972	0	40	-1.0	-51.14	336.91	5.41	-45.73
CC(=O)OC1CCN(C(=O)N(C)CCCCC(=O)[O-])CC1	REAL300017587973	0	44	-1.0	-56.01	344.15	7.99	-48.02
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)C=CN2C	REAL300017587974	0	41	-1.0	-54.84	351.72	7.42	-47.42
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017587975	0	37	-1.0	-53.40	324.93	6.84	-46.56
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017587976	0	43	-1.0	-51.83	376.88	6.13	-45.70
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017587977	0	31	-1.0	-47.53	323.08	5.74	-41.79
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL300017587978	0	34	-1.0	-50.56	311.83	3.49	-47.07
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587979	0	47	-1.0	-54.12	388.29	7.91	-46.21
CC1=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=CC2=C1N(C)C(=O)C2(C)C	REAL300017587980	0	51	-1.0	-52.28	414.21	7.48	-44.80
CN(CCCCC(=O)[O-])S(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017587981	0	37	-1.0	-48.90	354.25	7.08	-41.82
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017587982	0	39	-1.0	-53.92	350.07	6.24	-47.68
COC(=O)[C@@H]1CCCN1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587983	0	42	-1.0	-55.74	351.49	5.19	-50.55
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017587984	0	45	-1.0	-50.02	386.30	8.48	-41.54
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1C(C)(F)F	REAL300017587985	0	40	-1.0	-59.99	337.82	7.59	-52.40
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017587986	0	39	-1.0	-56.40	352.89	4.24	-52.16
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017587987	0	35	-1.0	-53.42	335.59	4.60	-48.82
CC(=O)OC1CCCN(C(=O)N(C)CCCCC(=O)[O-])C1	REAL300017587988	0	44	-1.0	-61.91	346.03	8.07	-53.84
COCN1N=CC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587989	0	38	-1.0	-51.68	326.62	1.67	-50.01
CC1=CC(Cl)=NC=C1S(=O)(=O)N(C)CCCCC(=O)[O-]	REAL300017587990	0	36	-1.0	-49.03	317.47	4.71	-44.32
C=C(C)COC1=CC=CC(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587991	0	45	-1.0	-53.61	379.51	7.19	-46.42
CCN1C=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C(C2CC2)=N1	REAL300017587992	0	44	-1.0	-51.28	368.03	6.19	-45.09
CC1=C(S(=O)(=O)N(C)CCCCC(=O)[O-])C2=NSN=C2C=C1	REAL300017587993	0	38	-1.0	-58.11	331.25	4.77	-53.34
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CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017587996	0	44	-1.0	-50.85	388.94	9.58	-41.27
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CC1=NN(C2CCCC2)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017587998	0	47	-1.0	-49.90	380.79	6.69	-43.21
CN(CCCCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CS1	REAL300017587999	0	31	-1.0	-48.77	306.82	5.16	-43.61
COCCC1=CC=C(OC)C(S(=O)(=O)N(C)CCCCC(=O)[O-])=C1	REAL300017588000	0	48	-1.0	-53.38	397.08	6.02	-47.36
CC1=CC=C(CS(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1F	REAL300017588444	0	36	-1.0	-58.01	317.09	3.20	-54.81
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COC(=O)C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC(F)=C1F	REAL300017588446	0	36	-1.0	-45.17	331.27	2.50	-42.67
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017588447	0	42	-1.0	-53.78	350.26	3.25	-50.53
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017588448	0	48	-1.0	-47.84	352.90	3.61	-44.23
CC1=NC2=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])C=CC=C2C=C1	REAL300017588449	0	38	-1.0	-57.08	311.00	3.57	-53.51
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017588450	0	38	-1.0	-57.62	329.95	3.79	-53.83
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017588451	0	41	-1.0	-52.07	344.02	0.35	-51.72
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588452	0	44	-1.0	-54.38	371.90	2.78	-51.60
CCCN1C=NC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588453	0	36	-1.0	-53.10	313.03	2.68	-50.42
N#CC1=CC(F)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1Br	REAL300017588454	0	31	-1.0	-43.89	298.14	2.54	-41.35
N#CC1=CC(F)=C(S(=O)(=O)[N-][C@@H]2COC[C@@H]2C(=O)[O-])C=C1Br	REAL300017588454	1	30	-2.0	-103.98	305.88	2.84	-101.14
N#CC1=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=CS1	REAL300017588455	0	28	-1.0	-51.79	259.77	0.37	-51.42
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1CCC(F)CC1	REAL300017588456	0	39	-1.0	-53.01	313.33	3.11	-49.90
CC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1Cl	REAL300017588457	0	33	-1.0	-49.35	301.76	2.89	-46.46
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017588458	0	36	-1.0	-56.91	313.75	2.74	-54.17
CC1=CSC(C2=CC=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])C=C2)=N1	REAL300017588459	0	39	-1.0	-48.08	351.94	3.40	-44.68
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1F	REAL300017588460	0	36	-1.0	-49.51	329.97	2.54	-46.97
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-][C@@H]2COC[C@@H]2C(=O)[O-])=C1F	REAL300017588460	1	35	-2.0	-117.56	335.36	3.07	-114.49
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588461	0	39	-1.0	-52.41	334.00	2.67	-49.74
CC1=C(Br)C=CC=C1CS(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588462	0	36	-1.0	-56.25	324.15	3.59	-52.66
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017588463	0	33	-1.0	-55.36	310.34	3.00	-52.36
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017588464	0	30	-1.0	-44.04	303.68	2.89	-41.15
CC1=CC(C(N)=O)=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588465	0	37	-1.0	-61.14	322.55	-0.79	-61.93
CCCCCCCCOC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588466	0	55	-1.0	-47.40	446.04	6.86	-40.54
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588467	0	45	-1.0	-51.68	375.58	4.28	-47.40
CCC1CCN(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])CC1	REAL300017588468	0	41	-1.0	-49.12	320.82	2.17	-46.95
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017588469	0	36	-1.0	-51.67	316.81	3.48	-48.19
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CCC1=CC=CC=C1F	REAL300017588470	0	36	-1.0	-52.37	315.96	3.44	-48.93
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017588471	0	36	-1.0	-51.47	323.09	3.78	-47.69
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588472	0	34	-1.0	-47.59	305.06	2.35	-45.24
COC1=CC2=C(C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-])C(=O)NCCC2	REAL300017588473	0	45	-1.0	-60.44	355.76	0.64	-59.80
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])S2)C1	REAL300017588474	0	41	-1.0	-52.05	356.22	2.41	-49.64
CC1=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017588475	0	37	-1.0	-52.94	341.70	4.39	-48.55
COC1CCN(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])CC1	REAL300017588476	0	39	-1.0	-49.32	314.19	-0.08	-49.40
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017588477	0	33	-1.0	-54.63	313.56	3.12	-51.51
CCC(C)OC1=CC=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588478	0	43	-1.0	-47.67	355.90	3.62	-44.05
CC(CC(F)(F)F)CS(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588479	0	35	-1.0	-54.11	300.41	2.13	-51.98
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017588480	0	37	-1.0	-54.12	329.50	3.66	-50.46
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])=C2)=N1	REAL300017588481	0	42	-1.0	-53.38	358.53	1.94	-51.44
COC1=CC(F)=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588482	0	34	-1.0	-48.94	286.04	1.61	-47.33
COC(=O)C1=C(C)C=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])O1	REAL300017588483	0	36	-1.0	-45.24	323.16	1.31	-43.93
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-][C@@H]2COC[C@@H]2C(=O)[O-])O1	REAL300017588483	1	35	-2.0	-110.64	317.59	1.17	-109.47
CCC1=NC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CN1CC1CC1	REAL300017588484	0	43	-1.0	-55.82	360.18	3.71	-52.11
CC(=O)N1CC2=CC=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])C=C2C1	REAL300017588485	0	41	-1.0	-59.18	349.81	2.27	-56.91
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017588486	0	33	-1.0	-49.52	306.48	1.30	-48.22
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017588487	0	33	-1.0	-56.98	315.17	1.74	-55.24
CCCOC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1C(C)C	REAL300017588488	0	49	-1.0	-51.38	397.72	4.84	-46.54
CC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017588489	0	38	-1.0	-48.85	329.01	4.37	-44.48
CN1N=CC(C2CC2)=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588490	0	37	-1.0	-44.73	308.06	1.75	-42.98
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017588491	0	43	-1.0	-49.29	367.75	4.13	-45.16
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017588492	0	44	-1.0	-52.70	383.73	5.14	-47.56
COC(CS(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-])C1=CC=C(F)C=C1	REAL300017588493	0	40	-1.0	-56.38	350.11	2.46	-53.92
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017588494	0	42	-1.0	-50.48	349.75	3.37	-47.11
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1Cl	REAL300017588495	0	38	-1.0	-48.36	346.30	0.77	-47.59
COC(=O)C1=CC=CC2=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])C=CC=C12	REAL300017588496	0	42	-1.0	-51.26	357.49	4.69	-46.57
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1C	REAL300017588497	0	41	-1.0	-53.35	350.62	0.85	-52.50
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1(C(F)F)CCCC1	REAL300017588498	0	39	-1.0	-49.74	313.30	3.19	-46.55
CCOC1(CS(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])CCOCC1	REAL300017588499	0	44	-1.0	-54.98	343.69	0.66	-54.32
CCOC(CS(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-])C1CC1	REAL300017588500	0	40	-1.0	-52.63	330.53	2.05	-50.58
COC(=O)C1=CC(F)=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1F	REAL300017588501	0	36	-1.0	-49.61	319.71	2.09	-47.52
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-][C@@H]2COC[C@@H]2C(=O)[O-])=C1F	REAL300017588501	1	35	-2.0	-116.76	325.04	2.62	-114.14
CC(=O)N1CCC2=CC(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])=C(Cl)C=C21	REAL300017588502	0	41	-1.0	-55.33	343.83	2.91	-52.42
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588503	0	33	-1.0	-41.55	306.43	0.62	-40.93
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017588504	0	41	-1.0	-53.37	366.83	5.91	-47.46
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588505	0	33	-1.0	-46.15	307.89	3.37	-42.78
CC1=CC=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1Br	REAL300017588506	0	33	-1.0	-51.64	300.67	3.13	-48.51
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588507	0	36	-1.0	-56.34	324.90	2.94	-53.40
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017588508	0	38	-1.0	-47.94	324.10	-0.32	-48.26
COC1=CC(Br)=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588509	0	34	-1.0	-46.79	316.45	1.68	-45.11
COC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017588510	0	36	-1.0	-49.06	321.79	2.53	-46.53
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588511	0	36	-1.0	-46.98	318.25	3.68	-43.30
COCCN1C=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=N1	REAL300017588512	0	37	-1.0	-52.05	326.61	-0.58	-52.63
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588513	0	43	-1.0	-48.36	355.75	3.37	-44.99
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017588514	0	37	-1.0	-52.42	330.06	2.48	-49.94
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017588515	0	38	-1.0	-54.56	338.62	4.08	-50.48
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017588516	0	30	-1.0	-48.26	293.27	2.46	-45.80
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017588517	0	33	-1.0	-56.70	302.14	2.61	-54.09
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017588518	0	37	-1.0	-62.35	330.68	-0.21	-62.56
CCN1C(=O)OC2=CC(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])=CC=C21	REAL300017588519	0	39	-1.0	-53.73	342.51	2.75	-50.98
CC1=C(Br)C=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588520	0	33	-1.0	-48.36	299.78	3.12	-45.24
COCC1=CC=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588521	0	37	-1.0	-49.58	313.08	1.88	-47.70
COC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1Br	REAL300017588522	0	34	-1.0	-49.17	316.17	1.76	-47.41
CS(=O)(=O)C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C(Cl)S1	REAL300017588523	0	33	-1.0	-44.27	327.17	-1.07	-45.34
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017588524	0	33	-1.0	-54.20	310.81	0.88	-53.32
CC1(C)CC2=CC(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])=CC=C2O1	REAL300017588525	0	41	-1.0	-48.25	343.06	3.00	-45.25
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1F	REAL300017588526	0	38	-1.0	-55.42	345.50	-1.45	-56.87
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1F	REAL300017588527	0	41	-1.0	-54.33	366.97	-0.56	-54.89
CCC(=O)NCC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1OC	REAL300017588528	0	47	-1.0	-56.80	397.14	0.95	-55.85
CCC1=CC=C(CS(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588529	0	39	-1.0	-53.27	332.47	4.09	-49.18
COC1=CC=C(Br)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588530	0	34	-1.0	-51.42	310.71	2.04	-49.38
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017588531	0	45	-1.0	-53.39	380.02	2.23	-51.16
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588532	0	39	-1.0	-58.53	348.44	0.21	-58.32
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017588533	0	32	-1.0	-45.54	314.32	1.83	-43.71
CC(=O)C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1Br	REAL300017588534	0	35	-1.0	-49.24	325.32	2.90	-46.34
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588535	0	35	-1.0	-44.43	314.04	2.85	-41.58
N#CC1=CC(Br)=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588536	0	31	-1.0	-46.02	307.78	2.76	-43.26
CCOC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1Br	REAL300017588537	0	37	-1.0	-51.16	338.02	2.69	-48.47
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017588538	0	44	-1.0	-59.76	383.93	1.22	-58.54
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017588539	0	33	-1.0	-54.93	299.53	2.68	-52.25
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588540	0	43	-1.0	-48.87	376.45	3.52	-45.35
CC1(C)CN(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])CCO1	REAL300017588541	0	39	-1.0	-47.15	311.59	0.14	-47.01
COC1=C(C)C=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1C	REAL300017588542	0	40	-1.0	-47.23	337.01	2.74	-44.49
CC(C)CCOC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588543	0	46	-1.0	-47.37	377.61	4.26	-43.11
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017588544	0	44	-1.0	-47.38	359.74	4.13	-43.25
CC(C)COC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588545	0	43	-1.0	-47.58	358.65	3.65	-43.93
CCCOC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588546	0	40	-1.0	-47.59	338.54	2.96	-44.63
COC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1Cl	REAL300017588547	0	34	-1.0	-51.48	311.78	1.65	-49.83
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017588548	0	34	-1.0	-51.11	321.53	1.92	-49.19
COC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1C	REAL300017588549	0	37	-1.0	-52.25	315.82	1.83	-50.42
CC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1OC(C)C	REAL300017588550	0	43	-1.0	-49.63	356.33	3.46	-46.17
COC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(C)=C1	REAL300017588551	0	37	-1.0	-49.85	311.33	1.91	-47.94
COCCOC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588552	0	41	-1.0	-50.16	350.67	1.43	-48.73
COCCOC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1C	REAL300017588553	0	44	-1.0	-53.66	371.30	2.03	-51.63
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1=CC=CC=C1F	REAL300017588554	0	33	-1.0	-58.67	295.73	2.54	-56.13
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588555	0	41	-1.0	-54.90	355.39	1.67	-53.23
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017588556	0	45	-1.0	-51.27	370.61	1.40	-49.87
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588557	0	40	-1.0	-57.15	340.05	1.87	-55.28
CC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(Br)=C1	REAL300017588558	0	33	-1.0	-49.70	304.02	3.33	-46.37
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588559	0	36	-1.0	-46.20	331.95	-0.12	-46.32
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588560	0	36	-1.0	-56.13	326.74	3.89	-52.24
N#CC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1Cl	REAL300017588561	0	31	-1.0	-49.45	302.45	2.60	-46.85
CC1=CC(Br)=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588562	0	33	-1.0	-47.04	303.15	3.25	-43.79
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1C	REAL300017588563	0	38	-1.0	-58.12	315.22	4.88	-53.24
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588564	0	36	-1.0	-40.44	326.06	3.02	-37.42
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588565	0	39	-1.0	-59.44	341.20	0.35	-59.09
N#CC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(C(F)(F)F)=C1	REAL300017588566	0	34	-1.0	-51.02	309.99	3.69	-47.33
N#CC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1Cl	REAL300017588567	0	31	-1.0	-49.91	302.49	2.60	-47.31
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588568	0	46	-1.0	-50.26	378.41	3.69	-46.57
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017588569	0	42	-1.0	-50.57	374.73	-0.22	-50.79
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588570	0	38	-1.0	-51.09	342.31	-1.90	-52.99
CC(=O)NCCC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])S1	REAL300017588571	0	40	-1.0	-56.82	361.88	0.86	-55.96
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])O1	REAL300017588572	0	33	-1.0	-46.11	305.62	0.72	-45.39
COC(=O)C1=CC=C(S(=O)(=O)[N-][C@@H]2COC[C@@H]2C(=O)[O-])O1	REAL300017588572	1	32	-2.0	-109.24	299.78	0.67	-108.57
CC1=NC(C)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])S1	REAL300017588573	0	32	-1.0	-45.78	289.87	0.57	-45.21
O=C([O-])[C@H]1COC[C@H]1[N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017588574	0	31	-2.0	-128.49	285.35	3.44	-125.05
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017588574	1	32	-1.0	-61.26	291.41	3.63	-57.63
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017588575	0	33	-1.0	-51.27	322.37	3.63	-47.64
CCOC(=O)C1=C(C)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C(C)N1	REAL300017588576	0	43	-1.0	-53.30	357.95	2.33	-50.97
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017588577	0	30	-1.0	-52.30	285.16	2.85	-49.45
O=C([O-])[C@H]1COC[C@H]1[N-]S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017588577	1	29	-2.0	-119.15	279.78	2.73	-116.42
CC1=NC(C2=CC=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])S2)=CS1	REAL300017588578	0	36	-1.0	-48.35	345.27	2.50	-45.85
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017588579	0	50	-1.0	-47.42	400.29	5.55	-41.87
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC(C(=O)NCC(F)(F)F)=CC=C1	REAL300017588580	0	40	-1.0	-52.85	361.91	1.58	-51.27
COC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588581	0	39	-1.0	-53.31	334.47	3.34	-49.97
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017588582	0	32	-1.0	-53.62	299.83	3.86	-49.76
COC1=CC(F)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1OC	REAL300017588583	0	38	-1.0	-48.11	316.48	0.84	-47.27
COC1=CC(C)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1OC	REAL300017588584	0	41	-1.0	-51.00	339.55	1.92	-49.08
O=C([O-])[C@H]1COC[C@H]1[N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017588585	0	31	-2.0	-114.33	310.27	4.52	-109.81
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017588585	1	32	-1.0	-48.87	318.07	4.63	-44.24
CC1=CC2=CC=CN=C2C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588586	0	38	-1.0	-57.52	313.13	3.69	-53.83
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017588587	0	33	-1.0	-54.27	303.60	2.64	-51.63
CN1C=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1C(N)=O	REAL300017588588	0	35	-1.0	-51.07	307.76	-1.89	-52.96
CC1=CC(Cl)=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588589	0	33	-1.0	-47.23	298.55	3.14	-44.09
CCOC(=O)C1CCCN1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588590	0	41	-1.0	-56.76	344.40	2.28	-54.48
CNC(=O)C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CN1C	REAL300017588591	0	38	-1.0	-50.97	329.80	-0.39	-51.36
COC1=CC(C)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(C)=C1	REAL300017588592	0	40	-1.0	-48.48	321.44	2.77	-45.71
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=C(Cl)C=C2CCC(=O)NC2=C1	REAL300017588593	0	38	-1.0	-53.82	338.80	1.62	-52.20
COC(=O)C1=CC=C(CS(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588594	0	39	-1.0	-55.34	344.42	3.31	-52.03
COC(=O)C1CCN(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])CC1	REAL300017588595	0	41	-1.0	-56.07	338.54	1.63	-54.44
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017588596	0	41	-1.0	-50.36	341.19	2.07	-48.29
COC(=O)C1=CC=CC(CS(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588597	0	39	-1.0	-62.82	345.28	3.14	-59.68
CCOC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])O1	REAL300017588598	0	36	-1.0	-45.93	327.48	1.64	-44.29
CCOC(=O)C1=CC=C(S(=O)(=O)[N-][C@@H]2COC[C@@H]2C(=O)[O-])O1	REAL300017588598	1	35	-2.0	-109.52	321.64	1.59	-107.93
COC(=O)CCOC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588599	0	43	-1.0	-50.72	372.51	3.01	-47.71
COC1=CC(C)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1C	REAL300017588600	0	40	-1.0	-48.83	330.36	2.85	-45.98
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017588601	0	34	-1.0	-59.24	304.66	2.15	-57.09
CCOC(=O)CCCS(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588602	0	38	-1.0	-58.80	327.82	2.12	-56.68
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017588603	0	33	-1.0	-54.89	302.00	3.81	-51.08
O=C([O-])[C@H]1COC[C@H]1[N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017588603	1	32	-2.0	-115.81	298.33	4.01	-111.80
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017588604	0	32	-1.0	-53.27	304.41	3.96	-49.31
O=C([O-])[C@H]1COC[C@H]1[N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017588604	1	31	-2.0	-115.21	296.62	4.06	-111.15
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588605	0	35	-1.0	-60.82	300.98	4.15	-56.67
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017588606	0	32	-1.0	-44.16	310.83	3.33	-40.83
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=C(Br)C=CS1	REAL300017588607	0	27	-1.0	-48.41	274.58	1.69	-46.72
O=C([O-])[C@H]1COC[C@H]1[N-]S(=O)(=O)C1=C(Br)C=CS1	REAL300017588607	1	26	-2.0	-110.51	268.74	1.64	-108.87
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017588608	0	34	-1.0	-48.79	302.84	2.34	-46.45
CC1=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C2=CC=CN=C2C=C1	REAL300017588609	0	38	-1.0	-49.98	310.84	2.99	-46.99
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017588610	0	32	-1.0	-58.19	302.11	1.14	-57.05
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=C(F)C=C2NC(=O)CCC2=C1	REAL300017588611	0	38	-1.0	-51.82	320.12	0.63	-51.19
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017588612	0	29	-1.0	-45.54	295.58	1.14	-44.40
O=C([O-])[C@H]1COC[C@H]1[N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017588612	1	28	-2.0	-106.03	289.84	1.18	-104.85
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017588613	0	32	-1.0	-45.16	288.17	2.25	-42.91
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017588614	0	32	-1.0	-47.10	310.70	2.92	-44.18
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588615	0	39	-1.0	-59.69	346.29	0.31	-59.38
CCN1C=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017588616	0	35	-1.0	-55.86	316.45	2.67	-53.19
CCN1C=C(S(=O)(=O)[N-][C@@H]2COC[C@@H]2C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017588616	1	34	-2.0	-119.59	310.47	2.64	-116.95
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017588617	0	32	-1.0	-58.70	299.36	3.15	-55.55
O=C([O-])[C@H]1COC[C@H]1[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017588617	1	31	-2.0	-122.98	293.27	3.16	-119.82
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017588618	0	32	-1.0	-43.81	300.28	2.50	-41.31
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017588619	0	37	-1.0	-49.67	336.62	2.62	-47.05
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017588620	0	32	-1.0	-52.80	304.42	3.97	-48.83
O=C([O-])[C@H]1COC[C@H]1[N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017588620	1	31	-2.0	-121.70	304.90	3.89	-117.81
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017588621	0	44	-1.0	-49.02	376.96	5.22	-43.80
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(F)=C1	REAL300017588622	0	38	-1.0	-56.03	332.50	-1.91	-57.94
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(F)=C1	REAL300017588622	1	37	-2.0	-92.07	329.24	-1.82	-93.89
CCC(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588623	0	38	-1.0	-54.72	327.73	3.27	-51.45
CCOC(=O)N1CCN(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])CC1	REAL300017588624	0	43	-1.0	-40.65	345.36	0.38	-40.27
COC1=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C2=CC=C(Cl)N=C2C=C1	REAL300017588625	0	39	-1.0	-52.83	338.83	2.79	-50.04
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017588626	0	40	-1.0	-53.26	352.83	3.38	-49.88
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CN=C2NC=CC=C12	REAL300017588627	0	33	-1.0	-61.36	292.84	1.20	-60.16
CC(C)CCN(CCC(C)C)S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588628	0	52	-1.0	-41.64	395.86	4.52	-37.12
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588629	0	38	-1.0	-54.28	343.00	-1.46	-55.74
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1=CC=CC(F)=C1	REAL300017588630	0	33	-1.0	-58.08	296.88	2.55	-55.53
CS(=O)(=O)C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1F	REAL300017588631	0	36	-1.0	-57.08	331.39	-0.66	-57.74
CCOC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C2=CC=CC=C12	REAL300017588632	0	43	-1.0	-52.15	357.12	4.46	-47.69
CCOC1=CC=C(C)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588633	0	40	-1.0	-53.11	321.40	3.05	-50.06
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017588634	0	35	-1.0	-59.18	314.39	2.09	-57.09
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017588635	0	37	-1.0	-49.04	326.63	3.04	-46.00
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017588636	0	32	-1.0	-49.99	310.67	2.92	-47.07
N#CC1=C(F)C=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588637	0	31	-1.0	-57.64	290.20	2.14	-55.50
CCOCCOC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588638	0	44	-1.0	-50.10	372.53	2.39	-47.71
CCCCCOC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588639	0	46	-1.0	-47.38	381.54	4.52	-42.86
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017588640	0	32	-1.0	-58.93	298.21	4.12	-54.81
O=C([O-])[C@H]1COC[C@H]1[N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017588640	1	31	-2.0	-123.72	293.23	3.95	-119.77
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1F	REAL300017588641	0	36	-1.0	-51.04	325.58	2.47	-48.57
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C(Cl)C=C1Cl	REAL300017588642	0	36	-1.0	-37.23	340.07	3.31	-33.92
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588643	0	40	-1.0	-56.05	331.74	2.41	-53.64
COC(=O)CC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])S1	REAL300017588644	0	36	-1.0	-57.69	336.20	2.40	-55.29
COC(=O)C1=CSC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588645	0	33	-1.0	-52.82	314.78	1.47	-51.35
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588646	0	42	-1.0	-55.01	352.71	3.90	-51.11
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1Cl	REAL300017588647	0	36	-1.0	-50.13	333.58	2.83	-47.30
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1C	REAL300017588648	0	39	-1.0	-49.41	336.46	3.03	-46.38
COC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588649	0	36	-1.0	-52.18	312.53	2.27	-49.91
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017588650	0	40	-1.0	-50.86	321.23	4.55	-46.31
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017588651	0	36	-1.0	-53.40	313.29	3.83	-49.57
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CN=CC(Br)=C1	REAL300017588652	0	29	-1.0	-44.04	282.05	0.73	-43.31
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017588653	0	34	-1.0	-45.37	322.10	3.40	-41.97
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C2COCC2=C1	REAL300017588654	0	35	-1.0	-51.84	302.32	1.09	-50.75
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017588655	0	35	-1.0	-50.06	317.01	-2.76	-52.82
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])C=C2S1	REAL300017588656	0	44	-1.0	-47.84	379.04	3.87	-43.97
COC(=O)CC1(CS(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])CC1	REAL300017588657	0	39	-1.0	-52.48	330.67	2.29	-50.19
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588658	0	35	-1.0	-51.83	322.76	2.02	-49.81
CC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C(F)C=C1F	REAL300017588659	0	33	-1.0	-44.99	284.50	2.33	-42.66
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588660	0	37	-1.0	-50.56	316.66	2.94	-47.62
CC(C)N1N=CC2=CC(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])=CC=C21	REAL300017588661	0	42	-1.0	-53.04	356.96	3.31	-49.73
CCCCCCN1C=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(=O)NC1=O	REAL300017588662	0	48	-1.0	-52.42	393.18	2.44	-49.98
CCCCCCN1C=C(S(=O)(=O)[N-][C@@H]2COC[C@@H]2C(=O)[O-])C(=O)NC1=O	REAL300017588662	1	47	-2.0	-116.99	396.44	2.62	-114.37
CC1=CN(C2=CC=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])C=C2F)N=C1	REAL300017588663	0	40	-1.0	-50.59	349.85	3.65	-46.94
COC(=O)C1=CC(OC)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])S1	REAL300017588664	0	37	-1.0	-54.06	337.13	1.15	-52.91
CCS(=O)(=O)NCCS(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588665	0	37	-1.0	-61.18	330.54	-3.47	-64.65
CC1=CC(F)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1F	REAL300017588666	0	33	-1.0	-46.97	284.43	2.35	-44.62
CC1=CC(Cl)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017588667	0	35	-1.0	-36.23	317.87	3.63	-32.60
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(Br)O1	REAL300017588668	0	27	-1.0	-45.14	270.46	0.65	-44.49
O=C([O-])[C@H]1COC[C@H]1[N-]S(=O)(=O)C1=CC=C(Br)O1	REAL300017588668	1	26	-2.0	-108.88	264.62	0.61	-108.27
CC1=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])OC2=CC=C(F)C=C12	REAL300017588669	0	36	-1.0	-51.33	324.03	2.93	-48.40
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017588670	0	27	-1.0	-35.16	286.08	2.07	-33.09
O=C([O-])[C@H]1COC[C@H]1[N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017588670	1	26	-2.0	-106.34	288.00	2.02	-104.32
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017588671	0	33	-1.0	-46.74	311.23	3.43	-43.31
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017588672	0	33	-1.0	-46.51	321.54	3.88	-42.63
CC1=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C2=CC(Cl)=CC=C2S1	REAL300017588673	0	36	-1.0	-52.71	331.16	4.61	-48.10
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CSC2=CC=C(Cl)C=C12	REAL300017588674	0	33	-1.0	-50.03	318.25	3.85	-46.18
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017588675	0	36	-1.0	-54.74	312.06	4.58	-50.16
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017588676	0	36	-1.0	-55.84	324.03	4.66	-51.18
CN1C=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1C(=O)NCC(F)(F)F	REAL300017588677	0	41	-1.0	-50.27	370.57	0.90	-49.37
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CN1C	REAL300017588678	0	40	-1.0	-51.92	348.88	2.99	-48.93
CCOC(=O)C1CC2=CC(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])=CC=C2O1	REAL300017588679	0	44	-1.0	-54.89	379.84	4.02	-50.87
CS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1F	REAL300017588680	0	36	-1.0	-55.90	331.39	-0.66	-56.56
CS(=O)(=O)CC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588681	0	39	-1.0	-58.68	352.28	1.33	-57.35
CN1N=CN=C1COC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588682	0	43	-1.0	-53.91	373.12	3.51	-50.40
CC1=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])SC2=CC=CC(F)=C12	REAL300017588683	0	36	-1.0	-54.13	325.57	3.66	-50.47
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017588684	0	41	-1.0	-60.53	366.69	-1.15	-61.68
N#CC1=CC(F)=C(S(=O)(=O)[N-][C@@H]2COC[C@@H]2C(=O)[O-])C(F)=C1	REAL300017588685	0	30	-2.0	-109.97	288.44	2.60	-107.37
N#CC1=CC(F)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(F)=C1	REAL300017588685	1	31	-1.0	-49.05	294.67	2.61	-46.44
CC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1N(C)C	REAL300017588686	0	41	-1.0	-52.28	340.86	2.43	-49.85
CN1C(Cl)=NC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588687	0	30	-1.0	-43.75	282.11	0.84	-42.91
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588688	0	35	-1.0	-48.87	321.72	3.76	-45.11
CSC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1Cl	REAL300017588689	0	34	-1.0	-50.86	321.46	3.26	-47.60
CN1C=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])N=C1Cl	REAL300017588690	0	30	-1.0	-51.49	286.25	0.75	-50.74
N#CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588691	0	33	-1.0	-60.91	308.95	2.54	-58.37
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017588692	0	42	-1.0	-54.35	367.76	4.28	-50.07
CN(C)C1=CC=C(Br)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588693	0	38	-1.0	-51.25	333.66	3.17	-48.08
CC1=NN2C=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])C=NC2=C1Cl	REAL300017588694	0	35	-1.0	-45.30	323.25	1.66	-43.64
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588695	0	36	-1.0	-54.20	326.77	3.87	-50.33
CCC1=NN(C)C(CC)=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588696	0	42	-1.0	-49.12	342.44	2.38	-46.74
CCC1=NOC2=NC=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])C=C12	REAL300017588697	0	37	-1.0	-46.11	327.30	-0.36	-46.47
CC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC([N+](=O)[O-])=C1F	REAL300017588698	0	35	-1.0	-49.22	319.36	3.11	-46.11
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588699	0	36	-1.0	-54.06	316.44	3.43	-50.63
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017588700	0	33	-1.0	-68.76	304.01	1.68	-67.08
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017588701	0	33	-1.0	-53.84	323.85	3.57	-50.27
NC(=O)COC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588702	0	38	-1.0	-65.80	330.45	-0.29	-66.09
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017588703	0	29	-1.0	-35.37	284.91	0.86	-34.51
O=C([O-])[C@H]1COC[C@H]1[N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017588703	1	28	-2.0	-102.25	285.67	1.06	-101.19
COC(=O)C1CCCCC1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588704	0	42	-1.0	-60.64	325.42	3.55	-57.09
COC(=O)C1(C2=CC=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])C=C2)CC1	REAL300017588705	0	43	-1.0	-50.99	364.20	4.58	-46.41
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CN2CCCCC2=N1	REAL300017588706	0	37	-1.0	-54.42	311.85	1.95	-52.47
N#CC1=CC(Cl)=CC=C1CS(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588707	0	34	-1.0	-58.39	325.52	3.25	-55.14
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017588708	0	36	-1.0	-49.19	334.95	-0.14	-49.33
COC1=CC(Br)=C(F)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588709	0	34	-1.0	-47.60	305.06	2.34	-45.26
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017588710	0	39	-1.0	-61.15	332.74	5.62	-55.53
CCC1=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C(C(=O)OC)O1	REAL300017588711	0	39	-1.0	-46.34	344.96	2.27	-44.07
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017588712	0	47	-1.0	-56.60	376.86	3.63	-52.97
COC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(C)=C1F	REAL300017588713	0	37	-1.0	-48.96	316.28	1.96	-47.00
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017588714	0	50	-1.0	-44.82	383.00	3.31	-41.51
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017588715	0	44	-1.0	-57.11	357.16	1.85	-55.26
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017588716	0	41	-1.0	-54.33	364.57	2.58	-51.75
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588717	0	38	-1.0	-50.94	338.47	4.09	-46.85
N#CC1(CS(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])CCCCC1	REAL300017588718	0	40	-1.0	-60.24	320.15	2.81	-57.43
CC1(CS(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])CCCCC1	REAL300017588719	0	42	-1.0	-52.15	314.98	3.42	-48.73
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017588720	0	39	-1.0	-51.08	327.71	3.23	-47.85
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017588721	0	33	-1.0	-52.57	305.94	0.67	-51.90
COC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1F	REAL300017588722	0	34	-1.0	-49.60	301.98	1.16	-48.44
COCCOC1=CC=C(F)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588723	0	41	-1.0	-54.24	333.82	2.62	-51.62
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588724	0	44	-1.0	-55.23	368.44	3.15	-52.08
CC(C)C1=CC=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588725	0	39	-1.0	-53.12	319.14	3.86	-49.26
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017588726	0	44	-1.0	-52.13	363.43	5.16	-46.97
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])=CC=C2O1	REAL300017588727	0	45	-1.0	-48.13	389.35	4.43	-43.70
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588728	0	42	-1.0	-53.03	356.26	4.27	-48.76
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017588729	0	30	-1.0	-40.54	293.29	2.90	-37.64
O=C([O-])[C@H]1COC[C@H]1[N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017588729	1	29	-2.0	-106.66	295.70	2.90	-103.76
CC1=C(Cl)SC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588730	0	30	-1.0	-44.62	294.63	1.98	-42.64
COC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(F)=C1	REAL300017588731	0	34	-1.0	-49.04	288.46	0.68	-48.36
CC1=CC=C(C)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1[N+](=O)[O-]	REAL300017588732	0	38	-1.0	-57.92	322.53	5.19	-52.73
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017588733	0	36	-1.0	-50.21	326.69	3.72	-46.49
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017588734	0	40	-1.0	-41.56	354.47	5.01	-36.55
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588735	0	38	-1.0	-51.28	332.91	0.15	-51.13
CN(C)C1=CC=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588736	0	38	-1.0	-48.28	315.74	2.39	-45.89
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017588737	0	36	-1.0	-48.83	311.15	2.45	-46.38
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017588739	0	33	-1.0	-51.61	298.81	2.94	-48.67
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017588740	0	33	-1.0	-47.37	322.10	3.27	-44.10
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017588741	0	33	-1.0	-45.98	297.73	2.39	-43.59
CC1=CC(Br)=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588742	0	33	-1.0	-50.51	309.34	3.04	-47.47
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588743	0	41	-1.0	-56.11	316.15	0.01	-56.10
CSC1=CC=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588744	0	34	-1.0	-43.85	295.25	2.72	-41.13
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588745	0	41	-1.0	-59.22	335.73	1.53	-57.69
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017588746	0	42	-1.0	-53.74	354.71	1.94	-51.80
COC1=C(F)C=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017588747	0	36	-1.0	-45.01	329.18	2.59	-42.42
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017588748	0	40	-1.0	-47.86	357.09	1.32	-46.54
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(OC)=C1	REAL300017588749	0	40	-1.0	-50.24	334.31	2.21	-48.03
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588750	0	33	-1.0	-46.20	307.89	3.38	-42.82
CC1=CC(C)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017588751	0	38	-1.0	-48.84	323.05	3.84	-45.00
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017588752	0	38	-1.0	-62.88	330.45	3.03	-59.85
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017588753	0	36	-1.0	-60.51	306.85	-1.71	-62.22
CN1C(=O)N(C)C2=CC(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])=CC=C21	REAL300017588754	0	40	-1.0	-53.63	346.81	2.69	-50.94
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017588755	0	35	-1.0	-53.04	313.98	2.11	-50.93
COC1=CC(F)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(F)=C1	REAL300017588756	0	34	-1.0	-50.70	303.39	1.52	-49.18
COC1=CC(F)=C(S(=O)(=O)[N-][C@@H]2COC[C@@H]2C(=O)[O-])C(F)=C1	REAL300017588756	1	33	-2.0	-118.14	298.20	1.46	-116.68
CCOC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(C)=C1	REAL300017588757	0	40	-1.0	-49.65	332.32	2.92	-46.73
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588758	0	38	-1.0	-57.45	342.87	-2.04	-59.49
CS(=O)(=O)CCS(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588759	0	32	-1.0	-61.43	293.88	-2.94	-64.37
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588760	0	39	-1.0	-58.23	338.62	3.58	-54.65
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017588761	0	34	-1.0	-50.73	287.71	1.74	-48.99
CSC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588762	0	34	-1.0	-47.74	305.91	2.96	-44.78
CCCOC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588763	0	42	-1.0	-47.22	363.84	4.32	-42.90
CCC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588764	0	40	-1.0	-54.94	342.09	1.65	-53.29
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017588765	0	36	-1.0	-58.38	329.20	3.48	-54.90
CCN(CC1=CC=CC=C1)S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588766	0	41	-1.0	-52.65	332.89	3.48	-49.17
CCN1C=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])N=C1C	REAL300017588767	0	36	-1.0	-54.25	311.68	1.71	-52.54
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017588768	0	29	-1.0	-41.53	284.42	0.76	-40.77
O=C([O-])[C@H]1COC[C@H]1[N-]S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017588768	1	28	-2.0	-106.19	285.38	1.03	-105.16
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017588769	0	36	-1.0	-51.93	308.89	1.58	-50.35
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017588770	0	35	-1.0	-51.06	302.19	2.29	-48.77
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017588771	0	42	-1.0	-50.29	359.37	3.92	-46.37
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=CC(F)=C1F	REAL300017588772	0	30	-1.0	-50.90	266.70	1.49	-49.41
O=C([O-])[C@H]1COC[C@H]1[N-]S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017588772	1	29	-2.0	-117.96	272.02	2.01	-115.95
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017588773	0	30	-1.0	-47.12	279.09	2.25	-44.87
CC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1C(F)(F)F	REAL300017588774	0	36	-1.0	-51.35	320.68	3.30	-48.05
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017588775	0	36	-1.0	-48.36	338.48	2.49	-45.87
CC1=NN(C)C2=NC=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])C=C12	REAL300017588776	0	38	-1.0	-47.77	332.38	1.65	-46.12
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017588777	0	33	-1.0	-56.35	317.02	3.17	-53.18
CC1=NOC2=NC=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])C=C12	REAL300017588778	0	34	-1.0	-46.90	305.81	-1.10	-48.00
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017588779	0	39	-1.0	-50.41	347.26	4.78	-45.63
COCC1=CC=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588780	0	37	-1.0	-49.21	319.71	1.73	-47.48
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017588781	0	32	-1.0	-49.28	309.40	3.42	-45.86
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C(C(=O)OC)S1	REAL300017588782	0	39	-1.0	-55.80	361.19	3.16	-52.64
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588783	0	36	-1.0	-56.40	316.41	3.43	-52.97
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1=CC=CC=C1Cl	REAL300017588784	0	33	-1.0	-56.86	303.80	2.96	-53.90
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017588785	0	42	-1.0	-60.29	362.29	0.44	-59.85
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017588786	0	37	-1.0	-52.77	335.58	2.45	-50.32
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017588787	0	30	-1.0	-37.59	292.62	2.98	-34.61
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])=CN=C21	REAL300017588788	0	38	-1.0	-49.94	335.68	-0.73	-50.67
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588789	0	35	-2.0	-96.11	314.61	3.30	-92.81
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1Br	REAL300017588790	0	32	-2.0	-101.18	310.96	2.84	-98.34
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588791	0	39	-2.0	-89.49	350.64	1.08	-88.41
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588792	0	40	-2.0	-103.27	337.93	3.55	-99.72
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588793	0	39	-2.0	-104.94	328.75	3.02	-101.92
COC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1CC(=O)[O-]	REAL300017588794	0	39	-2.0	-104.81	345.20	2.48	-102.33
CC1=CC(C)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017588795	0	38	-2.0	-101.38	323.48	3.78	-97.60
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588796	0	36	-2.0	-105.96	318.21	1.31	-104.65
COC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017588797	0	40	-2.0	-99.19	352.42	2.12	-97.07
O=C([O-])C1CC(=O)N(C2=CC=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])C=C2)C1	REAL300017588798	0	43	-2.0	-89.86	371.06	3.58	-86.28
CCOC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017588799	0	39	-2.0	-111.53	343.84	3.33	-108.20
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CS1	REAL300017588800	0	29	-2.0	-99.11	285.93	1.54	-97.57
CC1=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017588801	0	32	-2.0	-96.27	299.36	1.59	-94.68
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC2=C1OCCO2	REAL300017588802	0	38	-2.0	-106.34	336.28	2.09	-104.25
O=C([O-])CCCOC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1F	REAL300017588803	0	42	-2.0	-98.21	374.46	3.60	-94.61
O=C([O-])COC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1Cl	REAL300017588804	0	36	-2.0	-95.32	341.82	3.17	-92.15
CC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017588805	0	39	-2.0	-96.04	345.87	3.34	-92.70
CC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017588806	0	45	-2.0	-97.76	388.32	4.27	-93.49
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC(Cl)=C1Cl	REAL300017588807	0	32	-2.0	-93.98	321.79	3.17	-90.81
O=C([O-])C1=CC(Cl)=C(Cl)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588808	0	32	-2.0	-92.31	322.63	3.43	-88.88
CC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017588809	0	38	-2.0	-101.39	327.31	3.98	-97.41
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588810	0	35	-2.0	-93.62	310.24	3.18	-90.44
O=C([O-])C1=CC(Br)=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588811	0	32	-2.0	-92.67	315.41	2.93	-89.74
O=C([O-])C1=CC(F)=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588812	0	32	-2.0	-91.82	300.52	2.38	-89.44
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(Cl)=C1	REAL300017588813	0	32	-2.0	-93.69	300.79	2.77	-90.92
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1F	REAL300017588814	0	32	-2.0	-95.37	299.26	2.40	-92.97
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588815	0	35	-2.0	-97.71	323.28	3.69	-94.02
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC(Cl)=C1F	REAL300017588816	0	32	-2.0	-96.01	314.82	2.85	-93.16
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC(F)=C1Cl	REAL300017588817	0	32	-2.0	-93.28	312.47	2.76	-90.52
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1F	REAL300017588818	0	35	-2.0	-97.98	308.55	2.77	-95.21
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1F	REAL300017588819	0	39	-1.0	-50.84	347.48	3.40	-47.44
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017588820	0	38	-1.0	-54.92	327.92	2.58	-52.34
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017588821	0	30	-1.0	-37.67	277.73	2.42	-35.25
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588822	0	49	-1.0	-64.17	398.15	4.80	-59.37
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017588823	0	33	-1.0	-51.81	315.95	3.51	-48.30
N#CC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(Cl)=C1	REAL300017588824	0	31	-1.0	-46.33	285.40	2.27	-44.06
CC(=O)NC1=CC(F)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1Cl	REAL300017588825	0	37	-1.0	-49.51	327.56	1.15	-48.36
CC1CC2=CC(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])=CC=C2O1	REAL300017588826	0	38	-1.0	-51.54	323.45	2.41	-49.13
COC1=CC(Cl)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1Cl	REAL300017588827	0	34	-1.0	-37.73	316.74	2.21	-35.52
CCC1=CC=CC(CC)=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588828	0	42	-1.0	-53.86	319.48	5.16	-48.70
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588829	0	42	-1.0	-56.87	353.70	0.74	-56.13
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CS1	REAL300017588830	0	33	-1.0	-48.75	311.92	1.68	-47.07
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588831	0	39	-1.0	-56.22	348.73	4.36	-51.86
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017588832	0	41	-1.0	-48.02	371.14	5.29	-42.73
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017588833	0	36	-1.0	-51.20	331.20	2.70	-48.50
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017588834	0	36	-1.0	-48.05	348.80	2.94	-45.11
COC(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1C	REAL300017588835	0	39	-1.0	-52.49	330.16	3.25	-49.24
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017588836	0	32	-1.0	-43.52	315.17	3.05	-40.47
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588837	0	34	-1.0	-45.65	321.20	2.57	-43.08
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588838	0	42	-1.0	-49.05	344.35	2.50	-46.55
CCOC(=O)N1CCC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])CC1	REAL300017588839	0	44	-1.0	-58.16	351.16	1.35	-56.81
CC1=NC(C2=CC=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])C=C2)=CO1	REAL300017588840	0	39	-1.0	-52.35	342.11	0.99	-51.36
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017588841	0	29	-1.0	-42.21	292.90	1.03	-41.18
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017588842	0	33	-1.0	-48.55	295.68	2.33	-46.22
O=C([O-])[C@H]1COC[C@H]1[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017588842	1	32	-2.0	-118.99	288.90	2.32	-116.67
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017588843	0	33	-1.0	-50.67	292.63	0.44	-50.23
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CN=C2CCCN21	REAL300017588844	0	34	-1.0	-50.24	294.07	1.36	-48.88
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017588845	0	38	-1.0	-48.37	319.41	2.56	-45.81
COC1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588846	0	34	-1.0	-41.06	300.72	1.65	-39.41
COC(=O)C1=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C2=CC=CC=C2S1	REAL300017588847	0	39	-1.0	-54.08	344.61	4.98	-49.10
COC(=O)CC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588848	0	39	-1.0	-53.98	342.67	3.38	-50.60
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017588849	0	37	-1.0	-53.96	304.10	3.38	-50.58
CC1=CC=C(N2C=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])C=N2)C=C1	REAL300017588850	0	40	-1.0	-51.55	348.73	3.58	-47.97
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017588851	0	48	-1.0	-57.74	406.74	3.92	-53.82
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017588852	0	48	-1.0	-55.09	396.71	3.47	-51.62
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017588853	0	45	-1.0	-55.44	387.53	2.90	-52.54
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])S1	REAL300017588854	0	32	-1.0	-47.65	303.78	2.09	-45.56
CC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])C=C21	REAL300017588855	0	41	-1.0	-64.43	345.23	2.97	-61.46
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017588856	0	30	-1.0	-42.96	290.29	2.80	-40.16
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017588857	0	30	-1.0	-48.14	302.40	2.87	-45.27
COC1=CC(C)=CC(C)=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588858	0	40	-1.0	-52.30	329.38	3.54	-48.76
CC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1C#N	REAL300017588859	0	34	-1.0	-50.16	306.24	2.69	-47.47
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1F	REAL300017588860	0	36	-1.0	-51.80	325.56	2.49	-49.31
COC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588861	0	34	-1.0	-50.52	293.81	2.27	-48.25
COC1=CC=C(C)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588862	0	37	-1.0	-50.78	309.29	1.99	-48.79
N#CC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1Br	REAL300017588863	0	31	-1.0	-49.31	306.74	2.70	-46.61
COC1=CC(C)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1Cl	REAL300017588864	0	37	-1.0	-49.90	327.42	2.41	-47.49
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])S1	REAL300017588865	0	36	-1.0	-48.88	340.42	2.42	-46.46
CC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1F	REAL300017588866	0	37	-1.0	-51.36	326.48	0.90	-50.46
COC1=CC(Cl)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1OC	REAL300017588867	0	38	-1.0	-40.68	330.01	1.57	-39.11
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017588868	0	34	-1.0	-51.12	311.73	1.44	-49.68
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017588869	0	33	-1.0	-47.85	310.59	2.85	-45.00
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1C	REAL300017588870	0	41	-1.0	-52.47	357.59	-1.10	-53.57
CCOC(=O)C1=CC2=CC(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])=CC=C2S1	REAL300017588871	0	42	-1.0	-48.56	380.70	4.97	-43.59
N#CCC1=CC=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588872	0	34	-1.0	-55.52	307.96	3.10	-52.42
COC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(Br)=C1	REAL300017588873	0	34	-1.0	-40.97	304.84	1.65	-39.32
CS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=N1	REAL300017588874	0	35	-1.0	-56.76	323.14	-2.62	-59.38
CC1=CC2=C(C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-])OCO2	REAL300017588875	0	36	-1.0	-49.72	307.04	1.36	-48.36
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588876	0	36	-1.0	-48.38	302.51	2.83	-45.55
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017588877	0	30	-1.0	-44.84	281.29	2.36	-42.48
CC1=CC(F)=CC(C)=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588878	0	36	-1.0	-45.60	298.37	3.54	-42.06
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017588879	0	30	-1.0	-48.24	297.91	3.27	-44.97
COC1=CC2=C(C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-])OCC(=O)N2	REAL300017588880	0	40	-1.0	-53.11	328.80	-1.08	-54.19
N#CC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])S1	REAL300017588881	0	28	-1.0	-49.14	279.23	1.35	-47.79
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017588882	0	31	-1.0	-52.89	278.26	0.37	-52.52
COC1=CN=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588883	0	33	-1.0	-47.22	290.43	-0.58	-47.80
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017588884	0	30	-1.0	-49.83	281.02	2.03	-47.80
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1OC	REAL300017588885	0	40	-1.0	-52.32	348.31	2.50	-49.82
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588886	0	34	-1.0	-51.92	316.90	-0.95	-52.87
CCOC1=CC=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588887	0	37	-1.0	-49.54	317.22	2.18	-47.36
CC1(C)CC2=CC=CC(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])=C2O1	REAL300017588888	0	41	-1.0	-56.31	337.12	3.17	-53.14
N#CC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1C(F)(F)F	REAL300017588889	0	34	-1.0	-49.76	322.92	2.96	-46.80
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C(Cl)C=C1Cl	REAL300017588890	0	32	-2.0	-86.61	313.79	3.22	-83.39
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588891	0	36	-2.0	-105.01	305.40	2.32	-102.69
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1O	REAL300017588892	0	33	-2.0	-105.12	303.51	0.41	-104.71
O=C([O-])C=CC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588893	0	36	-2.0	-94.23	325.63	3.79	-90.44
O=C([O-])C1=CC=C(Br)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588894	0	32	-2.0	-98.90	309.58	3.34	-95.56
O=C([O-])CCC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588895	0	38	-2.0	-92.96	337.75	4.08	-88.88
O=C([O-])C1=CC=C(F)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588896	0	32	-2.0	-96.78	286.20	2.19	-94.59
O=C([O-])CC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588897	0	35	-2.0	-94.55	316.35	3.28	-91.27
COC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017588898	0	36	-2.0	-109.66	321.97	2.42	-107.24
O=C([O-])COC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588899	0	36	-2.0	-92.69	325.25	2.78	-89.91
O=C([O-])COC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1F	REAL300017588900	0	36	-2.0	-96.60	332.02	2.70	-93.90
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(F)=C1	REAL300017588901	0	32	-2.0	-89.57	288.35	2.14	-87.43
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1Cl	REAL300017588902	0	32	-2.0	-92.76	307.23	2.76	-90.00
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588903	0	35	-2.0	-102.32	308.20	2.62	-99.70
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588904	0	40	-2.0	-92.69	357.91	3.90	-88.79
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588905	0	32	-2.0	-90.26	294.78	2.03	-88.23
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)[N-][C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588905	1	31	-3.0	-179.62	300.45	2.57	-177.05
CC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017588906	0	38	-2.0	-99.71	326.84	3.38	-96.33
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588907	0	34	-2.0	-87.77	322.31	2.98	-84.79
COC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017588908	0	36	-2.0	-97.70	326.97	2.98	-94.72
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1Br	REAL300017588909	0	32	-2.0	-92.11	310.97	2.86	-89.25
CC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017588910	0	35	-2.0	-103.64	319.60	2.99	-100.65
CC1=CC(F)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017588911	0	35	-2.0	-98.34	305.98	2.83	-95.51
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1Cl	REAL300017588912	0	35	-2.0	-91.33	325.82	3.47	-87.86
CC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017588913	0	35	-2.0	-101.40	326.00	3.30	-98.10
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588914	0	35	-2.0	-91.95	319.76	3.72	-88.23
COC1=CC(Cl)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017588915	0	36	-2.0	-94.86	326.89	2.99	-91.87
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(OC(F)(F)F)=C1	REAL300017588916	0	36	-2.0	-89.48	322.77	2.54	-86.94
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C([N+](=O)[O-])=C1	REAL300017588917	0	34	-2.0	-90.11	311.84	3.89	-86.22
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])S1	REAL300017588918	0	29	-2.0	-95.34	287.54	1.50	-93.84
O=C([O-])CC1=CC=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588919	0	35	-2.0	-99.14	315.28	3.34	-95.80
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017588920	0	34	-2.0	-105.97	322.00	3.37	-102.60
CC1=CC(C)=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C(C)=C1CC(=O)[O-]	REAL300017588921	0	44	-2.0	-103.13	355.11	5.20	-97.93
O=C([O-])C1=CC=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1[N+](=O)[O-]	REAL300017588922	0	34	-2.0	-109.42	317.94	4.26	-105.16
CC(C)(C)C1=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C(C(=O)[O-])S1	REAL300017588923	0	41	-2.0	-99.80	343.37	4.14	-95.66
CC1=C(Cl)C=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017588924	0	35	-2.0	-91.82	323.71	3.28	-88.54
CC1=C(F)C=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017588925	0	35	-2.0	-90.86	315.01	2.89	-87.97
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC2=CC=CC=C21	REAL300017588926	0	38	-2.0	-111.52	335.69	4.47	-107.05
N#CC1=C(Cl)C=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588927	0	31	-1.0	-56.39	299.69	2.51	-53.88
CC1=CC=C(C#N)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588928	0	34	-1.0	-50.23	300.59	3.08	-47.15
COC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1C(=O)N(C)C	REAL300017588929	0	44	-1.0	-52.77	369.15	1.22	-51.55
CC1CC2=CC(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])=CC(Cl)=C2O1	REAL300017588930	0	38	-1.0	-46.85	339.26	3.04	-43.81
CC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017588931	0	35	-1.0	-47.54	310.80	2.96	-44.58
CC1=CC=C(Br)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588932	0	33	-1.0	-50.85	302.65	3.39	-47.46
COC(=O)C1=COC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588933	0	33	-1.0	-50.17	305.54	0.49	-49.68
COC(=O)C1=COC(S(=O)(=O)[N-][C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588933	1	32	-2.0	-113.91	300.12	0.61	-113.30
COC1=CC=CC=C1N1C=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=N1	REAL300017588934	0	41	-1.0	-54.97	354.50	2.55	-52.42
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017588935	0	32	-1.0	-47.54	298.05	1.41	-46.13
CC(=O)N(C)C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588936	0	40	-1.0	-54.43	333.08	2.15	-52.28
COC1=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])SC=C1	REAL300017588937	0	31	-1.0	-59.80	286.03	-0.09	-59.89
CC(=O)NC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1C	REAL300017588938	0	40	-1.0	-61.29	339.22	1.58	-59.71
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CCCC(F)(F)F	REAL300017588939	0	32	-1.0	-58.56	291.38	1.47	-57.09
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017588940	0	35	-1.0	-56.68	311.94	2.07	-54.61
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=C2NC(=O)COC2=CC=C1	REAL300017588941	0	36	-1.0	-55.35	312.58	-0.61	-55.96
CN1CCCC2=CC=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])C=C21	REAL300017588942	0	42	-1.0	-50.02	340.41	2.52	-47.50
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017588943	0	32	-1.0	-44.53	300.77	1.16	-43.37
CC1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588944	0	33	-1.0	-41.56	292.66	3.02	-38.54
COC1=CC=CC(OC)=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588945	0	38	-1.0	-60.77	318.13	2.34	-58.43
CC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CN=C1Cl	REAL300017588946	0	32	-1.0	-44.23	295.30	1.22	-43.01
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017588947	0	36	-1.0	-50.44	317.09	0.99	-49.45
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017588948	0	29	-1.0	-47.73	286.98	1.70	-46.03
CC(C)(C)C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])S1	REAL300017588949	0	39	-1.0	-51.12	339.74	3.43	-47.69
CC1=CC=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1C#N	REAL300017588950	0	34	-1.0	-58.42	303.29	2.63	-55.79
COC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC(OC)=C1	REAL300017588951	0	38	-1.0	-50.12	324.64	0.36	-49.76
N#CC1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588952	0	31	-1.0	-38.24	292.02	2.74	-35.50
CN1C=NC2=CC(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])=CC=C21	REAL300017588953	0	36	-1.0	-55.69	314.35	3.27	-52.42
CC1=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017588954	0	38	-1.0	-56.03	317.65	3.81	-52.22
CCC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1CC	REAL300017588955	0	42	-1.0	-52.67	343.35	4.36	-48.31
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588956	0	38	-1.0	-44.96	319.81	4.01	-40.95
CC1=CC=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1Cl	REAL300017588957	0	33	-1.0	-51.92	297.87	2.99	-48.93
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C(C)O1	REAL300017588958	0	36	-1.0	-46.63	324.03	1.46	-45.17
CC1=C(C)SC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588959	0	33	-1.0	-48.51	299.54	2.36	-46.15
CC1=CC=CC(F)=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588960	0	33	-1.0	-56.12	283.69	2.70	-53.42
NC1=NC=C(Cl)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588961	0	31	-1.0	-45.55	288.16	-0.29	-45.84
CCC1=NC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])S1	REAL300017588962	0	32	-1.0	-46.41	295.73	0.52	-45.89
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017588963	0	36	-1.0	-59.94	313.62	3.48	-56.46
COC(=O)C1=NSC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588964	0	32	-1.0	-54.96	298.11	0.70	-54.26
COC(=O)C1=C(S(=O)(=O)[N-][C@@H]2COC[C@@H]2C(=O)[O-])SC=N1	REAL300017588965	0	31	-2.0	-115.50	297.19	0.16	-115.34
COC(=O)C1=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])SC=N1	REAL300017588965	1	32	-1.0	-60.81	298.77	-0.04	-60.85
CC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC(C)=C1F	REAL300017588966	0	36	-1.0	-45.37	312.72	3.27	-42.10
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017588967	0	38	-1.0	-56.83	325.29	0.39	-56.44
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017588968	0	41	-1.0	-48.77	329.72	0.03	-48.74
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CN1C	REAL300017588969	0	37	-1.0	-52.22	327.03	2.05	-50.17
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017588970	0	29	-1.0	-44.20	277.47	0.63	-43.57
CC1=CC=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1F	REAL300017588971	0	33	-1.0	-52.05	280.73	2.08	-49.97
CC(C)C(=O)C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588972	0	41	-1.0	-48.62	348.35	3.77	-44.85
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017588973	0	33	-1.0	-57.01	312.51	3.03	-53.98
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017588974	0	33	-1.0	-57.40	312.96	3.05	-54.35
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017588975	0	30	-1.0	-52.63	281.57	2.71	-49.92
O=C([O-])[C@H]1COC[C@H]1[N-]S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017588975	1	29	-2.0	-119.90	276.20	2.59	-117.31
CC1=CC(F)=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588976	0	33	-1.0	-50.81	294.46	2.50	-48.31
COC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CN=C1Cl	REAL300017588977	0	33	-1.0	-44.26	306.66	-0.09	-44.35
N#CC1=CC=C(F)C(CS(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588978	0	34	-1.0	-58.96	316.56	2.92	-56.04
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=N1	REAL300017588979	0	35	-1.0	-46.65	316.79	0.76	-45.89
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017588980	0	29	-1.0	-48.05	281.46	1.24	-46.81
O=C([O-])[C@H]1COC[C@H]1[N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017588980	1	28	-2.0	-110.35	279.21	1.33	-109.02
COCC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588981	0	37	-1.0	-49.13	320.78	1.67	-47.46
COC1=CC(C#N)=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588982	0	35	-1.0	-50.17	300.34	1.94	-48.23
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588983	0	36	-1.0	-51.47	337.81	2.94	-48.53
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017588984	0	33	-1.0	-37.29	304.07	-0.29	-37.58
CCOC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=N1	REAL300017588985	0	36	-1.0	-49.41	315.38	-0.60	-50.01
CS(=O)(=O)CC1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1	REAL300017588986	0	39	-1.0	-61.09	350.74	0.14	-60.95
CC(=O)NC1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1F	REAL300017588987	0	37	-1.0	-56.79	326.50	0.88	-55.91
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])C=C21	REAL300017588988	0	44	-1.0	-63.06	358.78	3.60	-59.46
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017588989	0	33	-1.0	-51.21	281.05	0.27	-50.94
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588990	0	36	-1.0	-45.28	319.41	3.82	-41.46
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N[C@@H]1COC[C@@H]1C(=O)[O-]	REAL300017588991	0	40	-1.0	-59.37	337.78	-0.72	-60.09
CC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)[O-])C=C2CC1	REAL300017588992	0	47	-1.0	-52.13	376.43	3.93	-48.20
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])C=C1C(F)(F)F	REAL300017588993	0	39	-1.0	-51.57	351.18	3.24	-48.33
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588994	0	39	-1.0	-40.81	331.47	4.27	-36.54
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CSC2=CC=CC=C21	REAL300017588995	0	33	-1.0	-48.32	302.30	3.30	-45.02
O=C([O-])[C@H]1COC[C@H]1NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017588996	0	33	-1.0	-48.99	304.08	3.90	-45.09
COCCNC(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588997	0	44	-1.0	-55.37	376.19	0.20	-55.17
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017588998	0	43	-1.0	-56.45	354.65	3.26	-53.19
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=CC=C1C	REAL300017588999	0	42	-1.0	-49.29	358.33	3.96	-45.33
CCOC(=O)CC1=CC=CC(S(=O)(=O)N[C@@H]2COC[C@@H]2C(=O)[O-])=C1	REAL300017589000	0	42	-1.0	-53.63	363.46	4.37	-49.26
CC1=CC=C(CS(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1F	REAL300017613119	0	35	-1.0	-54.83	317.12	1.70	-53.13
CC1=C(Br)C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017613120	0	34	-1.0	-49.89	331.42	2.08	-47.81
COC(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC(F)=C1F	REAL300017613121	0	35	-1.0	-52.11	332.25	1.02	-51.09
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017613122	0	41	-1.0	-54.13	351.00	1.71	-52.42
O=C([O-])C[C@@H](O)CNS(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017613123	0	47	-1.0	-49.63	353.77	1.96	-47.67
CC1=NC2=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=CC=C2C=C1	REAL300017613124	0	37	-1.0	-56.53	319.79	1.96	-54.57
O=C([O-])C[C@@H](O)CNS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017613125	0	37	-1.0	-58.84	331.41	2.17	-56.67
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017613126	0	40	-1.0	-52.82	343.79	-1.18	-54.00
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613127	0	43	-1.0	-54.29	380.91	1.42	-52.87
N#CC1=CC(F)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1Br	REAL300017613128	0	30	-1.0	-49.26	305.32	0.93	-48.33
N#CC1=CC(F)=C(S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-])C=C1Br	REAL300017613128	1	29	-2.0	-98.71	310.34	0.87	-97.84
CC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1Cl	REAL300017613129	0	32	-1.0	-49.53	302.09	1.39	-48.14
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017613130	0	35	-1.0	-57.05	314.73	1.27	-55.78
CC1=CSC(C2=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C2)=N1	REAL300017613131	0	38	-1.0	-52.41	352.87	1.75	-50.66
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1F	REAL300017613132	0	35	-1.0	-52.77	334.53	1.15	-51.62
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-])=C1F	REAL300017613132	1	34	-2.0	-109.97	339.53	1.09	-108.88
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613133	0	38	-1.0	-53.56	339.98	1.33	-52.23
CC1=C(Br)C=CC=C1CS(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613134	0	35	-1.0	-53.43	324.27	2.08	-51.35
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017613135	0	32	-1.0	-52.66	310.27	1.50	-51.16
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017613136	0	29	-1.0	-48.49	304.66	1.42	-47.07
CC1=CC(C(N)=O)=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613137	0	36	-1.0	-58.21	322.56	-2.28	-60.49
CCCCCCCCOC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613138	0	54	-1.0	-50.64	446.96	5.21	-45.43
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613139	0	44	-1.0	-54.96	376.50	2.63	-52.33
CCCOC1=CC=C(Br)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613140	0	39	-1.0	-50.87	351.80	2.45	-48.42
O=C([O-])C[C@@H](O)CNS(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017613141	0	35	-1.0	-53.84	318.29	1.85	-51.99
O=C([O-])C[C@@H](O)CNS(=O)(=O)CCC1=CC=CC=C1F	REAL300017613142	0	35	-1.0	-54.04	317.45	1.82	-52.22
O=C([O-])C[C@@H](O)CNS(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017613143	0	35	-1.0	-53.14	324.55	2.15	-50.99
COC1=CC(F)=C(Br)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613144	0	33	-1.0	-49.83	314.13	0.77	-49.06
COC1=CC2=C(C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(=O)NCCC2	REAL300017613145	0	44	-1.0	-58.99	363.20	-0.81	-59.80
CC(=O)N1CCC2=C(C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])S2)C1	REAL300017613146	0	40	-1.0	-55.36	357.88	0.80	-54.56
CC1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017613147	0	36	-1.0	-52.60	342.58	2.78	-49.82
NC(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C(F)C=C1Br	REAL300017613148	0	33	-1.0	-51.71	315.62	-2.56	-54.27
NC(=O)C1=CC(S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-])=C(F)C=C1Br	REAL300017613148	1	32	-2.0	-101.82	320.62	-2.62	-104.44
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017613149	0	32	-1.0	-52.30	313.49	1.63	-50.67
CCC(C)OC1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613150	0	42	-1.0	-52.46	356.68	1.94	-50.52
CC(CC(F)(F)F)CS(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613151	0	34	-1.0	-54.60	301.89	0.51	-54.09
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017613152	0	36	-1.0	-56.28	332.90	2.09	-54.19
CC1=COC(C2=CC=C(C)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C2)=N1	REAL300017613153	0	41	-1.0	-54.02	359.31	0.28	-53.74
COC1=CC(F)=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613154	0	33	-1.0	-50.57	293.56	0.18	-50.39
COC(=O)C1=C(C)C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])O1	REAL300017613155	0	35	-1.0	-51.57	324.07	-0.35	-51.92
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-])O1	REAL300017613155	1	34	-2.0	-103.51	321.83	-0.72	-104.23
CCC1=NC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CN1CC1CC1	REAL300017613156	0	42	-1.0	-55.76	365.34	2.22	-53.54
CC(=O)N1CC2=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C2C1	REAL300017613157	0	40	-1.0	-58.13	351.62	0.85	-57.28
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017613158	0	32	-1.0	-50.51	306.38	-0.21	-50.72
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017613159	0	32	-1.0	-58.96	316.10	0.09	-58.87
CCCOC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C(C)C	REAL300017613160	0	48	-1.0	-50.50	398.10	3.33	-47.17
CC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017613161	0	37	-1.0	-52.90	330.59	2.64	-50.26
CN1N=CC(C2CC2)=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613162	0	36	-1.0	-49.77	313.18	0.16	-49.61
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017613163	0	42	-1.0	-50.92	367.61	2.61	-48.31
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017613164	0	43	-1.0	-53.84	384.11	3.64	-50.20
COC(CS(=O)(=O)NC[C@H](O)CC(=O)[O-])C1=CC=C(F)C=C1	REAL300017613165	0	39	-1.0	-53.71	349.47	0.98	-52.73
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017613166	0	41	-1.0	-54.77	350.88	1.70	-53.07
COC(=O)NC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1Cl	REAL300017613167	0	37	-1.0	-52.04	347.62	-0.87	-52.91
COC(=O)C1=CC=CC2=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=CC=C12	REAL300017613168	0	41	-1.0	-52.94	357.72	3.15	-49.79
COC(=O)NC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C	REAL300017613169	0	40	-1.0	-54.81	351.37	-0.63	-55.44
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1(C(F)F)CCCC1	REAL300017613170	0	38	-1.0	-51.35	315.95	1.48	-49.87
CCOC1(CS(=O)(=O)NC[C@H](O)CC(=O)[O-])CCOCC1	REAL300017613171	0	43	-1.0	-53.73	344.22	-0.96	-54.69
COC(=O)C1=CC(F)=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1F	REAL300017613172	0	35	-1.0	-52.95	324.21	0.71	-52.24
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-])=C1F	REAL300017613172	1	34	-2.0	-109.39	329.21	0.65	-108.74
CC(=O)N1CCC2=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C(Cl)C=C21	REAL300017613173	0	40	-1.0	-59.59	347.19	1.37	-58.22
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613174	0	32	-1.0	-49.56	308.24	-1.10	-50.66
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017613175	0	40	-1.0	-52.05	367.21	4.38	-47.67
CC1=CC(Br)=C(F)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613176	0	32	-1.0	-48.67	309.20	1.72	-46.95
CC1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1Br	REAL300017613177	0	32	-1.0	-51.77	301.31	1.59	-50.18
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613178	0	35	-1.0	-56.90	325.31	1.42	-55.48
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017613179	0	37	-1.0	-52.71	324.69	-1.98	-54.69
COC1=CC(Br)=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613180	0	33	-1.0	-50.37	317.43	0.21	-50.16
COC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017613181	0	35	-1.0	-52.93	322.17	1.03	-51.90
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613182	0	35	-1.0	-50.49	320.07	2.19	-48.30
COCCN1C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=N1	REAL300017613183	0	36	-1.0	-53.20	326.38	-2.10	-55.30
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613184	0	42	-1.0	-52.17	357.73	1.78	-50.39
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017613185	0	36	-1.0	-55.40	330.98	0.82	-54.58
CCCCCCCCN1N=C(C)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1C	REAL300017613186	0	56	-1.0	-51.87	454.14	4.84	-47.03
CC(C)S(=O)(=O)NC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1F	REAL300017613187	0	43	-1.0	-53.83	377.70	-1.79	-55.62
O=C([O-])C[C@@H](O)CNS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017613188	0	37	-1.0	-57.62	340.10	2.46	-55.16
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017613189	0	29	-1.0	-49.99	293.63	0.95	-49.04
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017613190	0	32	-1.0	-53.85	302.12	1.10	-52.75
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017613191	0	36	-1.0	-64.59	331.28	-1.85	-66.44
CCN1C(=O)OC2=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C21	REAL300017613192	0	38	-1.0	-55.81	342.56	1.24	-54.57
CC1=C(Br)C=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613193	0	32	-1.0	-49.86	299.27	1.69	-48.17
COCC1=CC=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613194	0	36	-1.0	-50.51	313.16	0.40	-50.11
COC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1Br	REAL300017613195	0	33	-1.0	-50.23	316.57	0.25	-49.98
CS(=O)(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C(Cl)S1	REAL300017613196	0	32	-1.0	-56.06	324.85	-3.03	-59.09
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017613197	0	32	-1.0	-55.89	310.58	-0.65	-56.54
CC1(C)CC2=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C2O1	REAL300017613198	0	40	-1.0	-51.35	344.08	1.53	-49.82
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1F	REAL300017613199	0	37	-1.0	-55.47	345.58	-2.94	-58.41
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(OC)=C1	REAL300017613200	0	44	-1.0	-57.07	382.15	-2.29	-59.36
CC(C)(C)C(=O)NCCC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])S1	REAL300017613201	0	48	-1.0	-57.35	421.47	1.26	-56.09
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1F	REAL300017613202	0	43	-1.0	-54.32	388.55	-1.26	-55.58
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCCC1	REAL300017613203	0	44	-1.0	-62.60	373.24	1.39	-61.21
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1F	REAL300017613204	0	40	-1.0	-54.53	367.05	-2.05	-56.58
CCC(=O)NCC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1OC	REAL300017613205	0	46	-1.0	-55.81	397.55	-0.56	-56.37
CCC1=CC=C(CS(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613206	0	38	-1.0	-53.76	333.28	2.44	-51.32
COC1=CC=C(Br)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613207	0	33	-1.0	-51.85	312.57	0.34	-51.51
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017613208	0	44	-1.0	-53.92	380.38	0.72	-53.20
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613209	0	38	-1.0	-58.93	348.80	-1.30	-60.23
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017613210	0	31	-1.0	-50.31	314.90	0.19	-50.12
CC(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1Br	REAL300017613211	0	34	-1.0	-51.90	323.43	1.30	-50.60
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613212	0	34	-1.0	-56.81	309.49	0.75	-56.06
N#CC1=CC(Br)=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613213	0	30	-1.0	-50.75	308.76	1.29	-49.46
CCOC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1Br	REAL300017613214	0	36	-1.0	-51.54	338.39	1.18	-50.36
O=C([O-])C[C@@H](O)CNS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017613215	0	43	-1.0	-58.48	383.89	-0.30	-58.78
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017613216	0	32	-1.0	-55.44	301.03	1.06	-54.38
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613217	0	42	-1.0	-51.29	377.56	1.90	-49.39
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(Cl)C=C(F)C=C1Br	REAL300017613218	0	29	-1.0	-47.54	298.84	1.74	-45.80
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=C(Cl)C=C(F)C=C1Br	REAL300017613218	1	28	-2.0	-99.36	297.97	1.43	-97.93
COC1=C(C)C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C	REAL300017613219	0	39	-1.0	-51.04	340.21	1.17	-49.87
CC(C)CCOC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613220	0	45	-1.0	-50.70	378.53	2.61	-48.09
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017613221	0	43	-1.0	-50.65	361.28	2.50	-48.15
CC(C)COC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613222	0	42	-1.0	-50.72	359.57	2.00	-48.72
CCCOC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613223	0	39	-1.0	-50.81	339.47	1.31	-49.50
COC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1Cl	REAL300017613224	0	33	-1.0	-51.88	312.15	0.14	-51.74
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017613225	0	33	-1.0	-52.13	321.90	0.41	-51.72
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CC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1OC(C)C	REAL300017613227	0	42	-1.0	-50.97	355.98	1.87	-49.10
COC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(C)=C1	REAL300017613228	0	36	-1.0	-50.93	310.80	0.49	-50.44
COCCOC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613229	0	40	-1.0	-53.15	351.59	-0.22	-53.37
COCCOC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C	REAL300017613230	0	43	-1.0	-53.13	371.68	0.52	-52.61
C=CCNC(=O)C1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613231	0	40	-1.0	-59.01	357.39	-0.05	-59.06
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017613232	0	44	-1.0	-54.80	372.74	-0.21	-55.01
CN(C)C(=O)C1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613233	0	39	-1.0	-60.07	339.17	0.11	-59.96
CC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(Br)=C1	REAL300017613234	0	32	-1.0	-51.22	304.51	1.70	-49.52
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COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613236	0	35	-1.0	-54.16	327.40	2.30	-51.86
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CC1=CC(Br)=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613238	0	32	-1.0	-48.88	302.63	1.79	-47.09
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1C	REAL300017613239	0	37	-1.0	-57.37	315.91	3.17	-54.20
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613240	0	35	-1.0	-53.36	323.02	0.99	-52.37
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613241	0	38	-1.0	-58.27	342.04	-1.29	-59.56
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CCN(CC)C(=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613244	0	45	-1.0	-55.18	378.85	2.05	-53.13
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CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613246	0	37	-1.0	-56.04	343.24	-3.55	-59.59
CC(=O)NCCC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])S1	REAL300017613247	0	39	-1.0	-58.13	362.45	-0.78	-58.91
COC(=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])O1	REAL300017613248	0	32	-1.0	-51.73	306.18	-0.93	-52.66
COC(=O)C1=CC=C(S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-])O1	REAL300017613248	1	31	-2.0	-102.65	303.93	-1.29	-103.94
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017613249	0	30	-2.0	-121.99	290.37	1.64	-120.35
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017613249	1	31	-1.0	-59.67	288.28	1.91	-57.76
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017613250	0	32	-1.0	-52.98	323.86	2.01	-50.97
CCOC(=O)C1=C(C)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C(C)N1	REAL300017613251	0	42	-1.0	-53.73	362.61	0.96	-52.77
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017613252	0	29	-1.0	-52.63	286.30	1.21	-51.42
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017613252	1	28	-2.0	-111.22	284.03	0.85	-110.37
CC1=NC(C2=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])S2)=CS1	REAL300017613253	0	35	-1.0	-52.14	346.08	0.84	-51.30
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017613254	0	49	-1.0	-50.70	401.20	3.90	-46.80
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COC(=O)C1=CC=C(C)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613256	0	38	-1.0	-54.53	336.05	1.83	-52.70
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017613257	0	31	-1.0	-54.37	300.81	2.29	-52.08
COC1=CC(F)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1OC	REAL300017613258	0	37	-1.0	-51.77	323.59	-0.76	-52.53
COC1=CC(C)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1OC	REAL300017613259	0	40	-1.0	-52.19	340.90	0.26	-51.93
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017613260	0	30	-2.0	-108.54	311.19	2.67	-105.87
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017613260	1	31	-1.0	-51.83	316.49	3.00	-48.83
CC1=CC2=CC=CN=C2C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613261	0	37	-1.0	-55.98	320.20	2.05	-53.93
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017613262	0	32	-1.0	-55.01	306.15	1.19	-53.82
CN1C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C(N)=O	REAL300017613263	0	34	-1.0	-55.39	308.58	-3.56	-58.95
CC1=CC(Cl)=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613264	0	32	-1.0	-48.93	298.07	1.69	-47.24
CCOC(=O)C1CCCN1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613265	0	40	-1.0	-54.87	342.09	0.67	-54.20
CNC(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CN1C	REAL300017613266	0	37	-1.0	-55.46	330.51	-2.07	-57.53
COC1=CC(C)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(C)=C1	REAL300017613267	0	39	-1.0	-50.30	322.19	1.06	-49.24
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017613268	0	37	-1.0	-54.17	328.09	-0.47	-54.64
COC(=O)C1=CC=C(CS(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613269	0	38	-1.0	-56.85	345.20	1.66	-55.19
COC(=O)C1CCN(S(=O)(=O)NC[C@H](O)CC(=O)[O-])CC1	REAL300017613270	0	40	-1.0	-54.56	337.48	0.00	-54.56
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017613271	0	40	-1.0	-54.03	342.21	0.41	-53.62
COC(=O)C1=CC=CC(CS(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613272	0	38	-1.0	-58.68	345.21	1.65	-57.03
CCOC(=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])O1	REAL300017613273	0	35	-1.0	-51.51	328.04	0.00	-51.51
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-])O1	REAL300017613273	1	34	-2.0	-102.80	325.79	-0.37	-103.17
COC(=O)CCOC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613274	0	42	-1.0	-54.19	373.43	1.35	-52.84
COC1=CC(C)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C	REAL300017613275	0	39	-1.0	-50.94	330.87	1.22	-49.72
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017613276	0	33	-1.0	-59.03	304.99	0.65	-58.38
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017613277	0	32	-1.0	-53.17	304.71	2.39	-50.78
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017613277	1	31	-2.0	-110.07	302.82	2.06	-108.01
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017613278	0	31	-1.0	-54.13	305.37	2.39	-51.74
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017613278	1	30	-2.0	-110.12	304.23	2.13	-107.99
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613279	0	34	-1.0	-58.10	299.99	2.64	-55.46
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017613280	0	31	-1.0	-49.86	311.32	1.69	-48.17
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(Br)C=CS1	REAL300017613281	0	26	-1.0	-50.49	274.78	-0.29	-50.78
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=C(Br)C=CS1	REAL300017613281	1	25	-2.0	-104.65	276.70	-0.52	-105.17
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017613282	0	33	-1.0	-53.78	304.41	0.65	-53.13
CC1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C2=CC=CN=C2C=C1	REAL300017613283	0	37	-1.0	-51.64	313.92	1.54	-50.10
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017613284	0	31	-1.0	-55.89	302.09	-0.37	-56.26
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017613285	0	37	-1.0	-54.18	324.70	-0.79	-54.97
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017613286	0	28	-1.0	-48.47	284.84	-0.93	-49.40
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017613286	1	27	-2.0	-100.25	294.00	-0.77	-101.02
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017613287	0	31	-1.0	-50.31	293.12	0.70	-49.61
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017613288	0	31	-1.0	-51.24	311.03	1.41	-49.83
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613289	0	38	-1.0	-55.64	346.14	-1.24	-56.88
CCN1C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C([N+](=O)[O-])=N1	REAL300017613290	0	34	-1.0	-59.08	316.66	1.16	-57.92
CCN1C=C(S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-])C([N+](=O)[O-])=N1	REAL300017613290	1	33	-2.0	-113.89	314.71	0.80	-113.09
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017613291	0	31	-1.0	-59.41	299.82	1.61	-57.80
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017613291	1	30	-2.0	-116.49	297.72	1.32	-115.17
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017613292	0	31	-1.0	-50.59	301.26	1.02	-49.57
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017613293	0	36	-1.0	-52.86	337.56	0.97	-51.89
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017613294	0	31	-1.0	-54.14	305.38	2.39	-51.75
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017613294	1	30	-2.0	-112.20	304.23	2.13	-110.07
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017613295	0	43	-1.0	-52.32	377.89	3.56	-48.76
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(F)=C1	REAL300017613296	0	37	-1.0	-56.10	338.44	-3.26	-59.36
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(F)=C1	REAL300017613296	1	36	-2.0	-91.82	335.17	-3.18	-95.00
CCC(=O)C1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613297	0	37	-1.0	-58.24	329.72	1.55	-56.69
CCOC(=O)N1CCN(S(=O)(=O)NC[C@H](O)CC(=O)[O-])CC1	REAL300017613298	0	42	-1.0	-53.16	354.57	-0.87	-54.03
COC1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C2=CC=C(Cl)N=C2C=C1	REAL300017613299	0	38	-1.0	-53.40	345.69	1.51	-51.89
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017613300	0	39	-1.0	-54.31	352.60	1.84	-52.47
CC(C)CCN(CCC(C)C)S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613301	0	51	-1.0	-49.77	401.15	3.14	-46.63
COC(=O)C1=CC=C(Br)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613302	0	35	-1.0	-53.32	337.82	1.69	-51.63
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613303	0	37	-1.0	-57.68	340.19	-3.01	-60.69
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCCC2)=C1	REAL300017613304	0	44	-1.0	-57.25	388.56	-0.59	-57.84
CS(=O)(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1F	REAL300017613305	0	35	-1.0	-57.25	331.72	-2.17	-59.42
COC(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1Br	REAL300017613306	0	35	-1.0	-52.13	337.69	1.41	-50.72
CCOC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C2=CC=CC=C12	REAL300017613307	0	42	-1.0	-52.70	357.81	2.91	-49.79
CCOC1=CC=C(C)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613308	0	39	-1.0	-52.44	330.42	1.70	-50.74
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017613309	0	34	-1.0	-62.09	314.92	0.46	-61.63
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017613310	0	36	-1.0	-54.15	327.20	1.40	-52.75
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017613311	0	31	-1.0	-52.43	311.02	1.41	-51.02
N#CC1=C(F)C=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613312	0	30	-1.0	-56.02	278.07	0.06	-55.96
CCOCCOC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613313	0	43	-1.0	-53.11	373.45	0.74	-52.37
CCCCCOC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613314	0	45	-1.0	-50.78	382.47	2.87	-47.91
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017613315	0	31	-1.0	-56.68	296.75	2.19	-54.49
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017613315	1	30	-2.0	-118.24	298.10	2.15	-116.09
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COC(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C(Cl)C=C1Cl	REAL300017613317	0	35	-1.0	-49.37	335.53	1.38	-47.99
COC(=O)C1=CC=C(OC)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613318	0	39	-1.0	-56.34	341.81	0.76	-55.58
COC(=O)CC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])S1	REAL300017613319	0	35	-1.0	-55.25	336.00	0.89	-54.36
COC(=O)C1=CSC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613320	0	32	-1.0	-53.58	314.69	-0.05	-53.63
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613321	0	41	-1.0	-54.19	353.03	2.36	-51.83
COC(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1Cl	REAL300017613322	0	35	-1.0	-52.44	333.94	1.32	-51.12
COC(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1C	REAL300017613323	0	38	-1.0	-52.13	337.47	1.46	-50.67
COC(=O)C1=CC=C(F)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613324	0	35	-1.0	-54.16	319.64	0.67	-53.49
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017613325	0	39	-1.0	-50.70	322.30	2.96	-47.74
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017613326	0	35	-1.0	-54.72	315.09	2.10	-52.62
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN=CC(Br)=C1	REAL300017613327	0	28	-1.0	-49.55	282.96	-0.92	-50.47
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017613328	0	33	-1.0	-49.69	323.00	1.74	-47.95
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C2COCC2=C1	REAL300017613329	0	34	-1.0	-51.59	302.60	-0.42	-52.01
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017613330	0	34	-1.0	-52.80	317.30	-4.25	-57.05
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C2S1	REAL300017613331	0	43	-1.0	-51.80	379.62	2.23	-49.57
COC(=O)CC1(CS(=O)(=O)NC[C@H](O)CC(=O)[O-])CC1	REAL300017613332	0	38	-1.0	-53.58	332.05	0.80	-52.78
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613333	0	34	-1.0	-54.20	323.61	0.40	-53.80
CC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C(F)C=C1F	REAL300017613334	0	32	-1.0	-49.25	291.66	0.74	-48.51
COC1=CC(C)=C(Br)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613335	0	36	-1.0	-51.73	326.61	1.29	-50.44
CC(C)N1N=CC2=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C21	REAL300017613336	0	41	-1.0	-53.17	357.35	1.81	-51.36
CCCCCCN1C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(=O)NC1=O	REAL300017613337	0	47	-1.0	-57.08	397.62	0.89	-56.19
CCCCCCN1C=C(S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-])C(=O)NC1=O	REAL300017613337	1	46	-2.0	-111.06	400.60	0.67	-110.39
CC1=CN(C2=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C2F)N=C1	REAL300017613338	0	39	-1.0	-52.45	350.23	2.14	-50.31
COC(=O)C1=CC(OC)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])S1	REAL300017613339	0	36	-1.0	-53.21	340.21	-0.79	-54.00
CCS(=O)(=O)NCCS(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613340	0	36	-1.0	-60.96	330.50	-4.98	-65.94
CC1=CC(F)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1F	REAL300017613341	0	32	-1.0	-50.06	291.61	0.74	-49.32
CC1=CC(Cl)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017613342	0	34	-1.0	-50.73	312.57	1.53	-49.20
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(Br)O1	REAL300017613343	0	26	-1.0	-49.83	271.02	-0.99	-50.82
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=CC=C(Br)O1	REAL300017613343	1	25	-2.0	-102.25	268.77	-1.37	-103.62
CC1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])OC2=CC=C(F)C=C12	REAL300017613344	0	35	-1.0	-50.91	320.39	1.56	-49.35
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017613345	0	26	-1.0	-47.21	283.66	0.11	-47.10
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017613345	1	25	-2.0	-99.70	291.87	0.16	-99.54
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017613346	0	32	-1.0	-50.31	311.96	1.78	-48.53
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017613347	0	32	-1.0	-50.07	322.27	2.22	-47.85
CC1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C2=CC(Cl)=CC=C2S1	REAL300017613348	0	35	-1.0	-51.11	328.35	2.98	-48.13
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CSC2=CC=C(Cl)C=C21	REAL300017613349	0	32	-1.0	-50.94	309.42	1.68	-49.26
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017613350	0	35	-1.0	-52.75	313.24	3.09	-49.66
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017613351	0	35	-1.0	-54.73	324.33	3.15	-51.58
CN1C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C(=O)NCC(F)(F)F	REAL300017613352	0	40	-1.0	-54.58	371.32	-0.76	-55.34
CCOC(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CN1C	REAL300017613353	0	39	-1.0	-56.61	349.66	1.31	-55.30
CCOC(=O)C1CC2=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C2O1	REAL300017613354	0	43	-1.0	-54.94	380.13	2.52	-52.42
CS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1F	REAL300017613355	0	35	-1.0	-56.47	331.72	-2.17	-58.64
CS(=O)(=O)CC1=CC=C(Cl)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613356	0	38	-1.0	-59.80	354.92	-0.11	-59.91
CN1N=CN=C1COC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613357	0	42	-1.0	-57.68	373.18	1.81	-55.87
CC1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])SC2=CC=CC(F)=C12	REAL300017613358	0	35	-1.0	-51.98	322.24	2.15	-49.83
O=C([O-])C[C@@H](O)CNS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017613359	0	40	-1.0	-59.87	366.63	-2.65	-62.52
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N#CC1=CC(F)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(F)=C1	REAL300017613360	1	30	-1.0	-51.65	295.93	0.95	-50.70
CC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1N(C)C	REAL300017613361	0	40	-1.0	-50.89	341.54	0.95	-49.94
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613362	0	34	-1.0	-51.41	322.01	2.22	-49.19
CSC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1Cl	REAL300017613363	0	33	-1.0	-51.43	321.84	1.75	-49.68
N#CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613364	0	32	-1.0	-61.02	296.78	0.43	-60.59
O=C([O-])C[C@@H](O)CNS(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017613365	0	41	-1.0	-55.24	367.72	2.78	-52.46
CN(C)C1=CC=C(Br)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613366	0	37	-1.0	-51.71	334.56	1.45	-50.26
CC1=NN2C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=NC2=C1Cl	REAL300017613367	0	34	-1.0	-53.40	325.99	0.13	-53.27
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613368	0	35	-1.0	-53.38	327.40	2.28	-51.10
CCC1=NN(C)C(CC)=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613369	0	41	-1.0	-52.23	340.46	0.76	-51.47
CCC1=NOC2=NC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C12	REAL300017613370	0	36	-1.0	-54.06	327.87	-2.01	-56.07
CC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC([N+](=O)[O-])=C1F	REAL300017613371	0	34	-1.0	-52.53	319.68	1.61	-50.92
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1	REAL300017613372	0	35	-1.0	-50.82	333.82	3.16	-47.66
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613373	0	35	-1.0	-53.53	317.07	1.85	-51.68
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017613374	0	32	-1.0	-64.41	303.87	0.13	-64.28
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017613375	0	32	-1.0	-51.90	323.84	2.06	-49.84
CCS(=O)(=O)[N-]C1=CC(OC)=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613376	0	43	-2.0	-101.51	377.38	-2.42	-103.93
CCS(=O)(=O)NC1=CC(OC)=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613376	1	44	-1.0	-55.92	386.36	-2.47	-58.39
NC(=O)COC1=CC=C(Cl)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613377	0	37	-1.0	-61.54	338.82	-1.59	-63.13
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017613378	0	28	-1.0	-47.86	280.60	-1.02	-48.88
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017613378	1	27	-2.0	-97.47	289.83	-0.89	-98.36
COC(=O)C1CCCCC1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613379	0	41	-1.0	-56.87	332.72	1.77	-55.10
COC(=O)C1(C2=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C2)CC1	REAL300017613380	0	42	-1.0	-53.61	364.98	2.91	-50.70
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN2CCCCC2=N1	REAL300017613381	0	36	-1.0	-56.44	312.43	0.31	-56.13
N#CC1=CC(Cl)=CC=C1CS(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613382	0	33	-1.0	-55.60	325.50	1.74	-53.86
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017613383	0	35	-1.0	-51.08	335.25	-1.63	-52.71
COC1=CC(Br)=C(F)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613384	0	33	-1.0	-49.95	314.14	0.77	-49.18
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017613385	0	38	-1.0	-58.19	333.21	4.00	-54.19
CCC1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C(C(=O)OC)O1	REAL300017613386	0	38	-1.0	-51.65	345.49	0.62	-51.03
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017613387	0	46	-1.0	-59.94	380.85	2.03	-57.91
COC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(C)=C1F	REAL300017613388	0	36	-1.0	-51.91	315.79	0.52	-51.39
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017613389	0	49	-1.0	-54.59	390.29	2.07	-52.52
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017613390	0	43	-1.0	-56.28	360.03	0.54	-55.74
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017613391	0	40	-1.0	-57.92	365.18	1.07	-56.85
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613392	0	37	-1.0	-53.31	338.87	2.45	-50.86
N#CC1(CS(=O)(=O)NC[C@H](O)CC(=O)[O-])CCCCC1	REAL300017613393	0	39	-1.0	-59.27	321.65	1.18	-58.09
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017613394	0	38	-1.0	-51.78	327.75	1.74	-50.04
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCOC1	REAL300017613395	0	44	-1.0	-53.93	381.88	1.67	-52.26
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017613396	0	32	-1.0	-55.53	304.55	-0.82	-56.35
COC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1F	REAL300017613397	0	33	-1.0	-50.94	302.37	-0.34	-51.28
COCCOC1=CC=C(F)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613398	0	40	-1.0	-54.85	356.84	0.36	-54.49
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613399	0	43	-1.0	-52.69	375.24	1.51	-51.18
CC(C)C1=CC=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613400	0	38	-1.0	-50.83	320.54	2.38	-48.45
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017613401	0	43	-1.0	-51.37	373.77	3.67	-47.70
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Cl)=C(Br)C=C1F	REAL300017613402	0	29	-1.0	-47.87	301.01	1.11	-46.76
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=CC(Cl)=C(Br)C=C1F	REAL300017613402	1	28	-2.0	-101.03	305.99	1.05	-99.98
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C2O1	REAL300017613403	0	44	-1.0	-52.71	390.33	2.95	-49.76
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613404	0	41	-1.0	-54.39	357.90	2.76	-51.63
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017613405	0	29	-1.0	-49.62	290.28	0.87	-48.75
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017613405	1	28	-2.0	-100.78	299.55	1.05	-99.73
CC1=C(Cl)SC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613406	0	29	-1.0	-48.84	295.61	0.50	-48.34
COC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(F)=C1	REAL300017613407	0	33	-1.0	-52.02	294.37	-0.67	-52.69
CC1=CC=C(C)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1[N+](=O)[O-]	REAL300017613408	0	37	-1.0	-56.92	321.52	3.23	-53.69
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017613409	0	35	-1.0	-52.51	327.62	2.07	-50.44
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017613410	0	39	-1.0	-48.81	352.65	3.24	-45.57
COC(=O)NC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613411	0	37	-1.0	-55.08	333.80	-1.50	-56.58
CN(C)C1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613412	0	37	-1.0	-52.00	318.16	0.68	-51.32
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017613413	0	35	-1.0	-52.49	312.36	0.79	-51.70
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017613415	0	32	-1.0	-52.42	298.82	1.15	-51.27
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017613416	0	32	-1.0	-48.77	322.09	1.79	-46.98
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017613417	0	32	-1.0	-49.59	303.63	1.03	-48.56
CC1=CC(Br)=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613418	0	32	-1.0	-49.90	309.34	1.56	-48.34
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613419	0	40	-1.0	-55.43	318.07	-1.48	-56.91
CSC1=CC=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613420	0	33	-1.0	-52.49	290.97	0.45	-52.04
CC(=O)NC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1Br	REAL300017613421	0	36	-1.0	-54.05	340.63	-0.06	-54.11
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613422	0	40	-1.0	-61.93	347.33	0.26	-61.67
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017613423	0	41	-1.0	-55.10	330.86	-0.50	-55.60
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1	REAL300017613424	0	35	-1.0	-52.90	347.10	-1.59	-54.49
COC1=C(F)C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017613425	0	35	-1.0	-51.67	330.11	1.11	-50.56
COC(=O)NC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017613426	0	39	-1.0	-52.78	357.33	-0.36	-53.14
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017613427	0	40	-1.0	-62.14	365.54	2.10	-60.04
COC(=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(OC)=C1	REAL300017613428	0	39	-1.0	-52.82	341.84	0.76	-52.06
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613429	0	32	-1.0	-48.52	309.20	1.73	-46.79
CC1=CC(C)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017613430	0	37	-1.0	-52.94	325.78	2.37	-50.57
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017613431	0	37	-1.0	-59.15	330.29	1.54	-57.61
CCS(=O)(=O)CCOC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613432	0	45	-1.0	-61.03	403.07	-1.05	-62.08
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017613433	0	35	-1.0	-61.41	310.59	-3.25	-64.66
CN1C(=O)N(C)C2=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C21	REAL300017613434	0	39	-1.0	-55.69	346.88	1.19	-54.50
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017613435	0	34	-1.0	-57.25	314.90	0.46	-56.79
COC1=CC(F)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(F)=C1	REAL300017613436	0	33	-1.0	-51.94	304.61	-0.14	-52.08
COC1=CC(F)=C(S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-])C(F)=C1	REAL300017613436	1	32	-2.0	-110.63	302.37	-0.51	-111.14
CCOC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(C)=C1	REAL300017613437	0	39	-1.0	-50.67	332.69	1.42	-49.25
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613438	0	37	-1.0	-56.56	343.25	-3.55	-60.11
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613439	0	38	-1.0	-55.97	338.80	2.03	-53.94
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017613440	0	33	-1.0	-52.65	296.97	0.38	-52.27
CSC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613441	0	33	-1.0	-50.95	306.82	1.30	-49.65
CCCOC(=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613442	0	41	-1.0	-51.86	364.75	2.66	-49.20
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=C(C=C1Br)OCCO2	REAL300017613443	0	35	-1.0	-51.83	327.56	0.19	-51.64
CCC(=O)NC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613444	0	39	-1.0	-57.16	343.28	-0.01	-57.17
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017613445	0	35	-1.0	-54.78	329.12	1.99	-52.79
CCN(CC1=CC=CC=C1)S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613446	0	40	-1.0	-51.39	335.46	2.11	-49.28
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017613447	0	28	-1.0	-50.27	280.44	-1.09	-51.36
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017613448	0	35	-1.0	-52.89	301.14	-0.15	-53.04
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017613449	0	34	-1.0	-52.92	302.75	0.74	-52.18
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017613450	0	41	-1.0	-53.59	360.35	2.26	-51.33
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017613451	0	29	-1.0	-50.08	286.20	0.65	-49.43
CC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C(F)(F)F	REAL300017613452	0	35	-1.0	-50.86	321.07	1.81	-49.05
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017613453	0	35	-1.0	-52.12	339.47	1.02	-51.10
CC1=NN(C)C2=NC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C12	REAL300017613454	0	37	-1.0	-53.67	332.95	0.01	-53.66
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017613455	0	32	-1.0	-53.56	317.00	1.65	-51.91
CC1=NOC2=NC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C12	REAL300017613456	0	33	-1.0	-54.86	306.38	-2.74	-57.60
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017613457	0	38	-1.0	-52.44	348.17	3.13	-49.31
COCC1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613458	0	36	-1.0	-52.41	321.70	-0.00	-52.41
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017613459	0	31	-1.0	-51.04	311.31	1.71	-49.33
COC(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C(C(=O)OC)S1	REAL300017613460	0	38	-1.0	-55.08	361.85	1.51	-53.57
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613461	0	35	-1.0	-54.38	317.07	1.85	-52.53
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=CC=CC=C1Cl	REAL300017613462	0	32	-1.0	-53.96	303.95	1.44	-52.52
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017613463	0	41	-1.0	-63.93	363.22	-1.22	-65.15
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017613464	0	36	-1.0	-53.96	336.39	0.79	-53.17
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017613465	0	29	-1.0	-49.30	289.59	0.96	-48.34
COC1=CC(OC)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1Br	REAL300017613466	0	37	-1.0	-52.51	337.02	0.09	-52.42
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CN=C21	REAL300017613467	0	37	-1.0	-53.15	336.31	-2.30	-55.45
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613468	0	34	-2.0	-98.18	314.87	1.78	-96.40
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017613469	0	31	-2.0	-101.14	311.34	1.33	-99.81
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613470	0	38	-2.0	-96.03	351.55	-0.57	-96.60
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613471	0	39	-2.0	-103.55	346.95	1.97	-101.58
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613472	0	38	-2.0	-104.12	337.79	1.44	-102.68
COC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1CC(=O)[O-]	REAL300017613473	0	38	-2.0	-107.74	345.57	0.97	-106.77
CC1=CC(C)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017613474	0	37	-2.0	-104.12	326.01	2.29	-101.83
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613475	0	35	-2.0	-105.54	319.38	-0.30	-105.84
COC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017613476	0	39	-2.0	-105.44	353.38	0.65	-104.79
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017613477	0	42	-2.0	-95.08	371.93	1.91	-93.17
CCOC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017613478	0	38	-2.0	-110.98	344.22	1.82	-109.16
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1	REAL300017613479	0	28	-2.0	-95.74	293.09	0.13	-95.61
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017613480	0	28	-2.0	-102.89	286.74	-0.14	-103.03
CC1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C(C(=O)[O-])O1	REAL300017613481	0	31	-2.0	-101.44	299.83	-0.05	-101.49
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017613482	0	37	-2.0	-108.54	337.26	0.61	-107.93
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1F	REAL300017613483	0	41	-2.0	-101.24	374.83	2.09	-99.15
O=C([O-])COC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1Cl	REAL300017613484	0	35	-2.0	-98.76	342.19	1.66	-97.10
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1Cl	REAL300017613485	0	41	-2.0	-100.04	384.64	2.58	-97.46
CC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017613486	0	38	-2.0	-98.60	346.25	1.83	-96.77
CC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017613487	0	44	-2.0	-99.37	388.70	2.76	-96.61
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017613488	0	31	-2.0	-97.09	322.78	1.69	-95.40
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017613489	0	31	-2.0	-93.27	311.85	1.36	-91.91
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1	REAL300017613490	0	28	-2.0	-94.58	303.40	0.38	-94.20
CC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017613491	0	37	-2.0	-106.46	329.04	2.25	-104.21
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613492	0	34	-2.0	-98.82	309.70	1.76	-97.06
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017613493	0	31	-2.0	-98.89	316.39	1.45	-97.44
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017613494	0	31	-2.0	-98.52	301.51	0.91	-97.61
CC1=C(C(=O)[O-])C=C(Br)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613495	0	34	-2.0	-97.03	325.60	2.23	-94.80
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017613496	0	31	-2.0	-95.03	296.67	0.89	-94.14
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017613497	0	31	-2.0	-100.72	299.61	0.88	-99.84
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613498	0	34	-2.0	-98.76	323.55	2.18	-96.58
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017613499	0	31	-2.0	-99.71	315.81	1.37	-98.34
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017613500	0	31	-2.0	-96.86	313.46	1.28	-95.58
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1F	REAL300017613501	0	34	-2.0	-98.25	313.60	1.22	-97.03
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1Br	REAL300017613502	0	34	-2.0	-98.86	329.65	2.17	-96.69
CCOC(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1F	REAL300017613503	0	38	-1.0	-52.96	347.84	1.89	-51.07
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017613504	0	37	-1.0	-55.85	328.63	0.93	-54.92
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017613505	0	29	-1.0	-49.68	274.70	0.41	-49.27
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613506	0	48	-1.0	-57.75	360.17	2.74	-55.01
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017613507	0	32	-1.0	-53.01	317.30	1.89	-51.12
N#CC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(Cl)=C1	REAL300017613508	0	30	-1.0	-50.86	289.04	0.73	-50.13
CC(=O)NC1=CC(F)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1Cl	REAL300017613509	0	36	-1.0	-54.66	335.94	-0.44	-55.10
CC1CC2=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C2O1	REAL300017613510	0	37	-1.0	-51.77	323.55	0.87	-50.90
COC1=CC(Cl)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1Cl	REAL300017613511	0	33	-1.0	-49.49	313.78	0.20	-49.29
CCC1=CC=CC(CC)=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613512	0	41	-1.0	-49.29	323.95	3.48	-45.81
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613513	0	41	-1.0	-55.86	354.33	-0.73	-56.59
COC(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CS1	REAL300017613514	0	32	-1.0	-54.44	313.90	-0.05	-54.49
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613515	0	38	-1.0	-54.25	349.37	2.80	-51.45
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017613516	0	40	-1.0	-52.16	372.04	3.64	-48.52
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017613517	0	35	-1.0	-54.45	333.07	0.95	-53.50
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017613518	0	35	-1.0	-51.85	349.79	1.47	-50.38
COC(=O)C1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1C	REAL300017613519	0	38	-1.0	-53.75	330.40	1.71	-52.04
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017613520	0	31	-1.0	-50.08	316.15	1.58	-48.50
COC1=C(F)C=C(Br)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613521	0	33	-1.0	-48.76	322.29	0.93	-47.83
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613522	0	41	-1.0	-52.30	343.61	0.81	-51.49
CCOC(=O)N1CCC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])CC1	REAL300017613523	0	43	-1.0	-56.97	360.87	0.18	-56.79
CC1=NC(C2=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C2)=CO1	REAL300017613524	0	38	-1.0	-55.70	343.02	-0.66	-56.36
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017613525	0	28	-1.0	-49.01	293.72	-0.64	-49.65
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017613526	0	32	-1.0	-52.52	292.68	-1.06	-53.58
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017613527	0	37	-1.0	-51.63	320.33	0.91	-50.72
COC1=CC=C(Cl)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613528	0	33	-1.0	-51.70	297.77	-0.36	-52.06
COC(=O)C1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C2=CC=CC=C2S1	REAL300017613529	0	38	-1.0	-54.76	346.46	3.28	-51.48
COC(=O)CC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613530	0	38	-1.0	-55.90	343.58	1.73	-54.17
CC1=CC=C(N2C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=N2)C=C1	REAL300017613531	0	39	-1.0	-53.84	348.60	2.07	-51.77
O=C([O-])C[C@@H](O)CNS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017613532	0	47	-1.0	-57.87	406.90	2.41	-55.46
O=C([O-])C[C@@H](O)CNS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017613533	0	47	-1.0	-57.41	400.29	2.09	-55.32
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017613534	0	44	-1.0	-56.45	389.99	1.50	-54.95
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])S1	REAL300017613535	0	31	-1.0	-51.77	304.76	0.61	-51.16
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C21	REAL300017613536	0	40	-1.0	-63.63	345.46	1.31	-62.32
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017613537	0	29	-1.0	-51.61	297.94	1.47	-50.14
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017613538	0	29	-1.0	-49.68	302.76	1.36	-48.32
COC1=CC(C)=CC(C)=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613539	0	39	-1.0	-53.30	325.61	1.84	-51.46
COC(=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1F	REAL300017613540	0	35	-1.0	-54.27	325.94	0.97	-53.30
COC1=CC=C(Cl)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613541	0	33	-1.0	-51.68	303.88	0.63	-51.05
COC1=CC=C(C)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613542	0	36	-1.0	-52.08	310.80	0.49	-51.59
N#CC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1Br	REAL300017613543	0	30	-1.0	-51.70	307.13	1.18	-50.52
COC1=CC(C)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1Cl	REAL300017613544	0	36	-1.0	-50.81	327.70	0.92	-49.89
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])S1	REAL300017613545	0	35	-1.0	-49.68	340.55	0.92	-48.76
CC(=O)NC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1F	REAL300017613546	0	36	-1.0	-54.44	327.82	-0.70	-55.14
COC1=CC(Cl)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1OC	REAL300017613547	0	37	-1.0	-51.10	326.98	-0.45	-51.55
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017613548	0	33	-1.0	-52.57	312.10	-0.07	-52.64
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017613549	0	32	-1.0	-50.10	310.95	1.34	-48.76
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C	REAL300017613550	0	40	-1.0	-56.09	358.49	-2.75	-58.84
CCOC(=O)C1=CC2=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C2S1	REAL300017613551	0	41	-1.0	-53.10	381.26	3.33	-49.77
COC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(Br)=C1	REAL300017613552	0	33	-1.0	-51.35	312.56	0.34	-51.01
CS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=N1	REAL300017613553	0	34	-1.0	-59.84	323.41	-4.11	-63.95
CC1=CC2=C(C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-])OCO2	REAL300017613554	0	35	-1.0	-51.45	307.33	-0.15	-51.60
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=CC(Br)=CC=C2OC1	REAL300017613555	0	35	-1.0	-50.81	333.66	1.42	-49.39
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613556	0	35	-1.0	-53.92	308.75	1.39	-52.53
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017613557	0	29	-1.0	-48.81	285.02	0.85	-47.96
CC1=CC(F)=CC(C)=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613558	0	35	-1.0	-48.37	299.13	1.85	-46.52
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017613559	0	29	-1.0	-49.51	299.82	1.56	-47.95
COC1=CC2=C(C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-])OCC(=O)N2	REAL300017613560	0	39	-1.0	-54.56	337.81	-2.67	-57.23
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017613561	0	30	-1.0	-54.22	284.98	-1.33	-55.55
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017613562	0	29	-1.0	-51.90	285.50	0.64	-51.26
COC(=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1OC	REAL300017613563	0	39	-1.0	-54.10	348.72	0.99	-53.11
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613564	0	33	-1.0	-55.35	317.89	-2.43	-57.78
CCOC1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613565	0	36	-1.0	-52.61	317.99	0.51	-52.10
CC1(C)CC2=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C2O1	REAL300017613566	0	40	-1.0	-53.37	332.07	1.34	-52.03
N#CC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1C(F)(F)F	REAL300017613567	0	33	-1.0	-52.66	323.31	1.46	-51.20
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017613568	0	31	-2.0	-95.12	309.14	1.27	-93.85
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613569	0	35	-2.0	-104.30	315.49	0.66	-103.64
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017613570	0	32	-2.0	-106.19	303.91	-1.11	-107.30
O=C([O-])C=CC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613571	0	35	-2.0	-100.28	326.54	2.14	-98.14
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017613572	0	31	-2.0	-98.03	311.49	1.61	-96.42
O=C([O-])CCC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613573	0	37	-2.0	-97.76	338.66	2.43	-95.33
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017613574	0	31	-2.0	-97.99	293.31	0.59	-97.40
O=C([O-])CC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613575	0	34	-2.0	-98.31	317.26	1.63	-96.68
COC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017613576	0	35	-2.0	-110.03	322.38	0.91	-109.12
O=C([O-])COC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613577	0	35	-2.0	-98.51	326.16	1.13	-97.38
O=C([O-])COC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1F	REAL300017613578	0	35	-2.0	-100.58	332.39	1.19	-99.39
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017613579	0	31	-2.0	-95.45	293.28	0.60	-94.85
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017613580	0	31	-2.0	-97.19	307.59	1.24	-95.95
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613581	0	34	-2.0	-107.41	312.89	1.22	-106.19
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613582	0	39	-2.0	-98.76	358.84	2.25	-96.51
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017613583	0	31	-2.0	-92.54	299.59	0.65	-91.89
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017613583	1	30	-3.0	-166.11	304.60	0.59	-165.52
CC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017613584	0	37	-2.0	-105.08	327.97	1.91	-103.17
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017613585	0	33	-2.0	-95.22	323.28	1.51	-93.71
COC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017613586	0	35	-2.0	-99.86	323.92	0.95	-98.91
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017613587	0	31	-2.0	-96.37	311.34	1.34	-95.03
CC1=C(Br)C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017613588	0	34	-2.0	-99.57	332.98	2.00	-97.57
CC1=C(Br)C=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613589	0	34	-2.0	-98.98	327.58	2.27	-96.71
CC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017613590	0	34	-2.0	-105.70	319.93	1.49	-104.21
CC1=CC(F)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017613591	0	34	-2.0	-97.75	309.38	1.14	-96.61
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1Cl	REAL300017613592	0	34	-2.0	-98.33	315.39	1.48	-96.85
CC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017613593	0	34	-2.0	-102.70	326.31	1.81	-100.89
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613594	0	34	-2.0	-97.00	321.03	2.13	-94.87
COC1=CC(Cl)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017613595	0	35	-2.0	-103.08	323.94	0.96	-102.12
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017613596	0	35	-2.0	-95.44	332.01	1.17	-94.27
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017613597	0	33	-2.0	-95.06	312.45	2.34	-92.72
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017613598	0	28	-2.0	-97.90	287.37	-0.03	-97.93
O=C([O-])CC1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613599	0	34	-2.0	-102.24	317.26	1.62	-100.62
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017613600	0	33	-2.0	-110.73	321.67	1.93	-108.80
CC1=CC(C)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(C)=C1CC(=O)[O-]	REAL300017613601	0	43	-2.0	-102.48	355.80	3.48	-99.00
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017613602	0	33	-2.0	-111.92	318.70	2.69	-109.23
CC(C)(C)C1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C(C(=O)[O-])S1	REAL300017613603	0	40	-2.0	-105.75	345.20	2.57	-103.18
CC1=C(Cl)C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017613604	0	34	-2.0	-99.44	328.88	1.91	-97.53
CC1=C(F)C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017613605	0	34	-2.0	-98.66	320.06	1.52	-97.14
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017613606	0	37	-2.0	-110.24	336.14	2.97	-107.27
N#CC1=C(Cl)C=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613607	0	30	-1.0	-55.00	287.58	0.43	-54.57
COC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C(=O)N(C)C	REAL300017613608	0	43	-1.0	-56.81	369.26	-0.14	-56.95
CC1CC2=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC(Cl)=C2O1	REAL300017613609	0	37	-1.0	-51.62	340.40	1.39	-50.23
CC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017613610	0	34	-1.0	-50.99	310.85	1.46	-49.53
CCOC(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017613611	0	43	-1.0	-50.81	381.57	2.89	-47.92
CC1=CC=C(Br)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613612	0	32	-1.0	-51.25	304.52	1.69	-49.56
COC(=O)C1=COC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613613	0	32	-1.0	-54.49	306.52	-0.98	-55.47
COC(=O)C1=COC(S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-])=C1	REAL300017613613	1	31	-2.0	-106.63	304.27	-1.35	-107.98
COC1=CC=CC=C1N1C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=N1	REAL300017613614	0	40	-1.0	-56.90	354.37	1.04	-55.86
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017613615	0	31	-1.0	-52.10	298.63	-0.23	-52.33
CC(=O)N(C)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613616	0	39	-1.0	-57.65	334.00	0.49	-57.16
CC(=O)NC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1C	REAL300017613617	0	39	-1.0	-60.05	341.51	0.08	-59.97
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017613618	0	34	-1.0	-58.74	313.74	0.34	-58.40
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017613619	0	35	-1.0	-55.91	313.23	-2.14	-58.05
CN1CCCC2=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C21	REAL300017613620	0	41	-1.0	-51.82	340.86	0.83	-50.99
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017613621	0	31	-1.0	-50.96	301.37	-0.49	-51.45
CC1=CC=C(Cl)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613622	0	32	-1.0	-51.00	289.72	1.01	-49.99
COC1=CC=CC(OC)=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613623	0	37	-1.0	-56.12	320.62	0.80	-55.32
CC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CN=C1Cl	REAL300017613624	0	31	-1.0	-50.59	297.28	-0.50	-51.09
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017613625	0	35	-1.0	-55.29	318.03	-0.66	-55.95
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017613626	0	28	-1.0	-53.06	287.80	0.03	-53.03
CC(C)(C)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])S1	REAL300017613627	0	38	-1.0	-50.20	339.63	1.93	-48.27
COC1=CC(OC)=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613628	0	37	-1.0	-52.98	325.62	-1.11	-54.09
N#CC1=CC=C(Cl)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613629	0	30	-1.0	-51.82	289.08	0.73	-51.09
CN1C=NC2=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C21	REAL300017613630	0	35	-1.0	-57.89	314.90	1.62	-56.27
CC1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C2=NC=CC=C2C=C1	REAL300017613631	0	37	-1.0	-57.22	320.44	2.09	-55.13
CCC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1CC	REAL300017613632	0	41	-1.0	-50.78	343.68	2.85	-47.93
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613633	0	37	-1.0	-49.12	317.55	2.29	-46.83
CC1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1Cl	REAL300017613634	0	32	-1.0	-51.41	287.04	0.93	-50.48
COC(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C(C)O1	REAL300017613635	0	35	-1.0	-52.32	326.26	-0.20	-52.52
NC1=NC=C(Cl)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613636	0	30	-1.0	-49.32	288.81	-1.83	-51.15
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017613637	0	35	-1.0	-54.44	297.06	1.46	-52.98
COC(=O)C1=NSC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613638	0	31	-1.0	-55.69	299.03	-0.86	-56.55
COC(=O)C1=C(S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-])SC=N1	REAL300017613639	0	30	-2.0	-110.68	299.54	-1.75	-112.43
COC(=O)C1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])SC=N1	REAL300017613639	1	31	-1.0	-56.70	296.45	-1.59	-58.29
CC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC(C)=C1F	REAL300017613640	0	35	-1.0	-49.66	313.67	1.62	-48.04
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017613641	0	37	-1.0	-60.36	326.21	-1.26	-61.62
O=C([O-])C[C@@H](O)CNS(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017613642	0	40	-1.0	-51.32	330.68	-1.65	-52.97
COC(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CN1C	REAL300017613643	0	36	-1.0	-56.90	327.80	0.38	-56.52
CC(C)C(=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613644	0	40	-1.0	-53.29	349.25	2.12	-51.17
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017613645	0	32	-1.0	-53.54	312.43	1.54	-52.00
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017613646	0	32	-1.0	-54.51	312.99	1.56	-52.95
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017613647	0	29	-1.0	-52.81	282.71	1.07	-51.74
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017613647	1	28	-2.0	-111.92	280.44	0.71	-111.21
COC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CN=C1Cl	REAL300017613648	0	32	-1.0	-50.67	307.48	-1.75	-52.42
N#CC1=CC=C(F)C(CS(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613649	0	33	-1.0	-56.29	316.55	1.41	-54.88
COC(=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=N1	REAL300017613650	0	34	-1.0	-52.41	317.37	-0.89	-53.30
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017613651	0	28	-1.0	-50.99	284.28	-0.34	-51.33
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017613651	1	27	-2.0	-104.98	283.35	-0.65	-105.63
COCC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613652	0	36	-1.0	-51.83	321.70	0.01	-51.82
COC1=CC(C#N)=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613653	0	34	-1.0	-52.21	307.90	0.50	-51.71
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613654	0	35	-1.0	-51.66	338.15	1.45	-50.21
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017613655	0	32	-1.0	-51.82	300.03	-2.16	-53.98
CCOC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=N1	REAL300017613656	0	35	-1.0	-50.94	315.67	-2.09	-53.03
CS(=O)(=O)CC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613657	0	38	-1.0	-62.78	351.66	-1.50	-64.28
CC(=O)NC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1F	REAL300017613658	0	36	-1.0	-57.13	327.82	-0.71	-57.84
CC(=O)N1CCCC2=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C21	REAL300017613659	0	43	-1.0	-62.57	359.10	1.90	-60.67
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017613660	0	32	-1.0	-53.04	286.97	-1.17	-54.21
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613661	0	35	-1.0	-49.09	320.08	2.17	-46.92
CCN(CC)S(=O)(=O)C1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613662	0	46	-1.0	-56.63	403.43	0.00	-56.63
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613663	0	39	-1.0	-60.72	347.83	-2.37	-63.09
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C2CC1	REAL300017613664	0	46	-1.0	-58.19	379.81	2.25	-55.94
COC(=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C(F)(F)F	REAL300017613665	0	38	-1.0	-54.28	351.58	1.75	-52.53
CC(C)C1=CC=C(Cl)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613666	0	38	-1.0	-50.46	328.52	2.26	-48.20
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017613667	0	32	-1.0	-50.71	292.65	1.17	-49.54
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017613668	0	32	-1.0	-50.85	308.30	2.36	-48.49
COCCNC(=O)C1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613669	0	43	-1.0	-59.78	378.18	-1.52	-61.30
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613670	0	42	-1.0	-56.06	363.68	1.68	-54.38
CCOC(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1C	REAL300017613671	0	41	-1.0	-51.86	359.33	2.39	-49.47
CCOC(=O)CC1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613672	0	41	-1.0	-55.93	365.45	2.65	-53.28
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1OC	REAL300017613673	0	40	-1.0	-55.43	362.14	0.08	-55.35
CCOC(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C(F)C=C1C	REAL300017613674	0	41	-1.0	-50.79	357.54	2.14	-48.65
O=C([O-])C[C@@H](O)CNS(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017613675	0	35	-1.0	-53.39	328.62	2.30	-51.09
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613676	0	38	-1.0	-53.80	341.50	1.60	-52.20
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017613677	0	39	-1.0	-52.80	340.85	3.70	-49.10
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613678	0	43	-1.0	-55.44	385.77	-1.92	-57.36
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=CC=CC=C1Br	REAL300017613679	0	32	-1.0	-53.62	307.18	1.55	-52.07
CCOC(=O)C(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CN1C	REAL300017613680	0	41	-1.0	-55.40	368.64	1.49	-53.91
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017613681	0	33	-1.0	-52.70	314.39	1.15	-51.55
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017613682	0	32	-1.0	-52.58	300.80	1.21	-51.37
CC1=NC(Cl)=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613683	0	31	-1.0	-49.78	293.45	-0.21	-49.99
CC1=NC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C(Br)N1C	REAL300017613684	0	32	-1.0	-54.50	306.15	-0.17	-54.67
CC1=NC(S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-])=C(Br)N1C	REAL300017613684	1	31	-2.0	-115.60	305.01	-0.64	-116.24
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017613685	0	30	-1.0	-51.17	290.01	-0.86	-52.03
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613686	0	42	-1.0	-60.54	358.78	1.12	-59.42
COC(=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(F)=C1	REAL300017613687	0	35	-1.0	-52.55	319.61	0.69	-51.86
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613688	0	40	-1.0	-54.87	357.27	-0.38	-55.25
CC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C(=O)OC(C)C	REAL300017613689	0	44	-1.0	-51.98	379.57	3.11	-48.87
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613690	0	41	-1.0	-57.40	370.29	-0.50	-57.90
COC(=O)C1(CS(=O)(=O)NC[C@H](O)CC(=O)[O-])CCCC1	REAL300017613691	0	41	-1.0	-57.57	340.61	1.44	-56.13
COCC1=CC(Cl)=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613692	0	36	-1.0	-50.84	338.43	0.51	-50.33
CC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1C(F)(F)F	REAL300017613693	0	35	-1.0	-49.58	321.06	1.80	-47.78
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017613694	0	40	-1.0	-50.69	372.04	3.65	-47.04
COC(=O)CC1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613695	0	38	-1.0	-56.13	343.59	1.72	-54.41
O=C([O-])C[C@@H](O)CNS(=O)(=O)CCC1=CC=CC=C1Br	REAL300017613696	0	35	-1.0	-52.95	328.08	2.22	-50.73
COC(=O)C1(CS(=O)(=O)NC[C@H](O)CC(=O)[O-])CCC1	REAL300017613697	0	38	-1.0	-57.81	325.17	0.69	-57.12
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017613698	0	29	-1.0	-49.21	299.20	0.47	-48.74
CC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1I	REAL300017613699	0	32	-1.0	-50.19	311.99	1.92	-48.27
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613700	0	42	-1.0	-54.49	376.48	0.65	-53.84
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613701	0	45	-1.0	-54.25	398.34	1.57	-52.68
COC(=O)C1(CS(=O)(=O)NC[C@H](O)CC(=O)[O-])CCCCC1	REAL300017613702	0	44	-1.0	-56.67	352.83	1.77	-54.90
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613703	0	37	-1.0	-54.17	337.10	1.28	-52.89
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-])=N1	REAL300017613704	0	30	-2.0	-118.96	291.46	-1.10	-120.06
CN1C=C([N+](=O)[O-])C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=N1	REAL300017613704	1	31	-1.0	-58.40	293.72	-0.72	-59.12
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C2	REAL300017613705	0	42	-1.0	-54.54	366.45	4.12	-50.42
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017613706	0	32	-1.0	-53.81	321.93	2.00	-51.81
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017613707	0	32	-1.0	-54.44	312.81	1.59	-52.85
COC1=CC=C(Br)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1F	REAL300017613708	0	33	-1.0	-53.86	315.59	0.51	-53.35
COC1=CC=C(Br)C(S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-])=C1F	REAL300017613708	1	32	-2.0	-113.60	313.32	0.15	-113.45
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613709	0	39	-1.0	-54.19	341.21	2.59	-51.60
O=C([O-])C[C@@H](O)CNS(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017613710	0	33	-1.0	-52.54	312.78	1.89	-50.65
O=C([O-])C[C@@H](O)CNS(=O)(=O)CCCC1=CC=CC=C1	REAL300017613711	0	38	-1.0	-54.46	333.39	2.57	-51.89
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017613712	0	31	-2.0	-93.02	304.03	0.68	-92.34
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017613712	1	30	-3.0	-162.60	308.99	0.61	-161.99
CC1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C(C(N)=O)O1	REAL300017613713	0	33	-1.0	-54.36	307.93	-4.15	-58.51
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1OC	REAL300017613714	0	42	-2.0	-100.23	374.63	1.43	-98.80
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613715	0	35	-2.0	-98.16	315.52	0.67	-97.49
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017613716	0	31	-2.0	-107.55	291.44	0.55	-107.00
CCCC1=CC=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613717	0	38	-1.0	-50.44	319.60	2.81	-47.63
O=C([O-])C[C@@H](O)CNS(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017613718	0	38	-1.0	-56.26	328.75	0.99	-55.27
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CSC=C1C(F)F	REAL300017613719	0	29	-1.0	-54.35	280.54	0.59	-53.76
O=C([O-])C[C@@H](O)CNS(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017613720	0	35	-1.0	-54.08	318.30	1.85	-52.23
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613721	0	45	-1.0	-53.36	382.17	3.07	-50.29
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017613722	0	34	-1.0	-55.89	302.83	0.83	-55.06
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C21	REAL300017613723	0	49	-1.0	-58.46	393.60	2.75	-55.71
COC(=O)C1=CN(C)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613724	0	36	-1.0	-55.65	328.05	0.47	-55.18
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C21	REAL300017613725	0	43	-1.0	-53.15	362.16	0.36	-52.79
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017613726	0	44	-1.0	-63.61	377.31	2.93	-60.68
CCC(=O)N1CCC2=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C21	REAL300017613727	0	43	-1.0	-63.59	367.46	2.22	-61.37
CSC1=CC=C(OC2=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C2)C=C1	REAL300017613728	0	44	-1.0	-51.56	395.50	4.14	-47.42
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017613729	0	36	-1.0	-52.61	316.53	-0.04	-52.65
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=NN1C1CCC1	REAL300017613730	0	36	-1.0	-49.66	313.92	0.17	-49.49
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017613731	0	39	-1.0	-49.82	335.84	0.89	-48.93
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017613732	0	33	-3.0	-169.88	323.50	1.40	-168.48
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613733	0	35	-2.0	-105.85	323.84	-0.07	-105.92
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017613734	0	31	-3.0	-167.48	293.49	-0.54	-168.02
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017613734	1	32	-2.0	-102.01	304.58	-1.45	-103.46
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017613735	0	30	-2.0	-99.48	291.31	-1.04	-100.52
CC1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(C(=O)[O-])=NN1	REAL300017613736	0	31	-2.0	-113.39	288.02	-1.26	-114.65
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613737	0	34	-2.0	-104.93	314.23	1.79	-103.14
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017613738	0	28	-2.0	-95.11	286.61	-0.55	-95.66
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017613739	0	35	-1.0	-51.57	333.47	1.19	-50.38
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017613740	0	35	-1.0	-54.22	317.35	-2.48	-56.70
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=C(Br)C=CO1	REAL300017613741	0	25	-2.0	-105.20	265.05	-1.36	-106.56
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(Br)C=CO1	REAL300017613741	1	26	-1.0	-51.22	269.76	-1.14	-52.36
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN=C2CCCCN12	REAL300017613742	0	36	-1.0	-53.37	311.58	0.27	-53.10
COC1=C(F)C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1F	REAL300017613743	0	33	-1.0	-50.14	312.50	-0.17	-50.31
COC1=CC(F)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1F	REAL300017613744	0	33	-1.0	-50.60	300.58	-0.60	-51.20
CCCCCOC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C(C)C	REAL300017613745	0	54	-1.0	-50.52	441.09	4.89	-45.63
COC1=CC(C(C)C)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C	REAL300017613746	0	45	-1.0	-50.83	370.06	2.41	-48.42
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613747	0	39	-1.0	-51.46	333.09	1.70	-49.76
CCOCCOC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C(C)C	REAL300017613748	0	52	-1.0	-52.98	432.08	2.75	-50.23
CC1CC2=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C2O1	REAL300017613749	0	37	-1.0	-53.38	311.53	0.70	-52.68
CC(C)(C)C1=NC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])S1	REAL300017613750	0	37	-1.0	-50.19	335.30	-0.05	-50.24
N#CC1(C2=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C2)CC1	REAL300017613751	0	37	-1.0	-55.22	334.87	2.49	-52.73
COC1=C(F)C=CC(F)=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613752	0	33	-1.0	-52.10	305.16	0.91	-51.19
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-]	REAL300017613752	1	32	-2.0	-109.24	304.37	0.60	-108.64
CC1=C(Br)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C(C)S1	REAL300017613753	0	32	-1.0	-49.18	310.88	1.65	-47.53
CC1=CC(Cl)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(Br)=C1	REAL300017613754	0	32	-1.0	-50.41	313.73	2.33	-48.08
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C21	REAL300017613755	0	46	-1.0	-60.63	376.43	2.31	-58.32
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017613756	0	35	-1.0	-53.39	318.90	0.84	-52.55
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C21	REAL300017613757	0	43	-1.0	-62.79	366.19	1.92	-60.87
CN1N=C(Br)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613758	0	29	-1.0	-49.47	288.58	-1.60	-51.07
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017613759	0	31	-1.0	-49.85	300.77	-0.53	-50.38
CC1=NN2C=CC=NC2=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613760	0	34	-1.0	-60.62	306.07	-0.23	-60.85
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017613761	0	33	-1.0	-53.25	314.61	0.53	-52.72
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=NON=C2C=C1	REAL300017613762	0	30	-1.0	-50.46	281.51	-0.94	-51.40
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017613763	0	32	-1.0	-51.87	305.49	1.70	-50.17
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017613764	0	33	-1.0	-52.28	314.51	0.51	-51.77
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017613765	0	32	-1.0	-59.42	311.54	-0.02	-59.44
CN1N=C(C2CC2)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613766	0	36	-1.0	-50.78	319.94	-0.09	-50.87
CC1=CC(C)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(C)=C1F	REAL300017613767	0	38	-1.0	-49.43	314.77	2.30	-47.13
COC1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1OC	REAL300017613768	0	37	-1.0	-53.59	324.05	0.08	-53.51
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017613769	0	38	-1.0	-58.30	334.95	-2.50	-60.80
N#CC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1Br	REAL300017613770	0	30	-1.0	-51.95	307.15	1.18	-50.77
COC1=CC=C(F)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1OC	REAL300017613771	0	37	-1.0	-53.65	326.07	0.60	-53.05
COC(=O)C1=C(Br)OC(S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-])=C1	REAL300017613772	0	31	-2.0	-99.78	323.03	-0.71	-100.49
COC(=O)C1=C(Br)OC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613772	1	32	-1.0	-50.43	325.27	-0.34	-50.77
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(I)S1	REAL300017613773	0	26	-1.0	-48.83	286.79	0.48	-48.35
CN1C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(C2CCCC2)=N1	REAL300017613774	0	42	-1.0	-52.49	339.61	0.51	-51.98
N#CC1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C2=CC=CC=C2S1	REAL300017613775	0	33	-1.0	-52.33	317.48	2.20	-50.13
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1	REAL300017613776	0	35	-2.0	-102.57	338.88	1.39	-101.18
CN1C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(C2CC2)=N1	REAL300017613777	0	36	-1.0	-53.14	310.37	-0.34	-53.48
O=C([O-])C[C@@H](O)CNC(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017613778	0	31	-1.0	-48.55	299.50	3.95	-44.60
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017613779	0	33	-1.0	-52.92	305.89	-0.14	-53.06
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017613780	0	33	-1.0	-55.01	314.65	0.54	-54.47
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017613781	0	32	-1.0	-54.47	296.07	-0.50	-54.97
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017613781	1	31	-2.0	-114.39	293.82	-0.86	-115.25
CN1N=NC2=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=CC=C21	REAL300017613782	0	34	-1.0	-60.41	304.99	-1.30	-61.71
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017613783	0	29	-2.0	-89.98	297.86	-0.06	-90.04
CC1=CC(C)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1Br	REAL300017613784	0	35	-1.0	-49.91	320.83	2.38	-47.53
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017613785	0	35	-1.0	-50.85	334.85	1.42	-49.43
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017613786	0	32	-1.0	-52.09	289.57	0.15	-51.94
CN1C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(C2CCC2)=N1	REAL300017613787	0	39	-1.0	-52.61	322.38	0.01	-52.60
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613788	0	47	-1.0	-50.42	380.82	4.31	-46.11
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017613789	0	35	-1.0	-51.25	337.84	2.16	-49.09
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017613790	0	39	-1.0	-53.47	340.63	0.92	-52.55
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017613791	0	33	-1.0	-51.37	298.20	1.26	-50.11
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017613792	0	40	-1.0	-51.50	357.41	3.13	-48.37
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613793	0	42	-1.0	-57.84	356.43	-1.31	-59.15
COC1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C2=NC=CC=C2C=C1	REAL300017613794	0	38	-1.0	-60.82	332.07	1.50	-59.32
CCCC1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613795	0	38	-1.0	-50.89	331.02	2.49	-48.40
COC(=O)C1=NN(C)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613796	0	35	-1.0	-52.57	322.90	-1.38	-53.95
N#CC1=CC=C(F)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613797	0	30	-1.0	-52.66	278.62	0.10	-52.56
CN1N=C2CCCC2=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613798	0	36	-1.0	-51.56	312.35	-0.20	-51.76
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017613799	0	33	-1.0	-50.55	323.08	1.62	-48.93
COC(=O)C1=CC2=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C2C=C1	REAL300017613800	0	41	-1.0	-53.84	367.31	3.19	-50.65
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC(C(F)(F)CC(F)(F)F)=C1	REAL300017613801	0	38	-1.0	-54.01	355.66	2.88	-51.13
CC(C)(C)N1N=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613802	0	38	-1.0	-49.59	312.55	0.29	-49.30
CC(C)(C)N1C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=N1	REAL300017613803	0	38	-1.0	-52.93	331.13	-0.01	-52.94
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CNN=C1C1CCC1	REAL300017613804	0	36	-1.0	-52.29	316.09	-0.67	-52.96
CC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CN=C1C(F)(F)F	REAL300017613805	0	34	-1.0	-50.91	317.55	0.10	-50.81
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017613806	0	32	-1.0	-49.06	311.77	1.35	-47.71
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017613807	0	29	-1.0	-51.28	287.54	0.80	-50.48
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017613808	0	29	-1.0	-49.79	298.36	0.37	-49.42
O=C([O-])C[C@@H](O)CNS(=O)(=O)N1CCC(F)(F)CC1	REAL300017613809	0	34	-1.0	-50.47	294.21	-0.52	-50.99
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017613810	0	32	-1.0	-49.55	318.53	1.70	-47.85
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017613811	0	32	-1.0	-55.72	286.65	1.76	-53.96
CCCC(=O)C1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613812	0	40	-1.0	-57.98	351.21	2.31	-55.67
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017613813	0	40	-1.0	-50.99	336.26	3.32	-47.67
CC1(C)OC(=O)C2=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C21	REAL300017613814	0	39	-1.0	-58.30	346.87	1.97	-56.33
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017613815	0	35	-1.0	-50.87	329.10	1.32	-49.55
O=C([O-])C[C@@H](O)CNS(=O)(=O)N1CC2=CC=CC=C2C1	REAL300017613816	0	35	-1.0	-50.67	309.08	0.73	-49.94
N#CC1=CC=C(OC(F)F)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613817	0	34	-1.0	-52.75	317.66	0.79	-51.96
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613818	0	39	-1.0	-50.88	362.83	1.05	-49.83
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017613819	0	38	-1.0	-60.89	340.78	0.24	-60.65
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017613820	0	29	-1.0	-52.21	285.95	0.67	-51.54
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017613821	0	32	-1.0	-51.09	297.97	1.91	-49.18
COC(=O)C1=C(C)SC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613822	0	35	-1.0	-51.19	332.81	0.62	-50.57
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017613823	0	36	-1.0	-51.07	314.12	2.14	-48.93
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=C(Br)C=NC=C2S1	REAL300017613824	0	31	-1.0	-49.56	321.01	0.50	-49.06
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017613825	0	39	-1.0	-49.54	331.38	0.89	-48.65
CCC(C)N1N=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613826	0	38	-1.0	-50.14	326.58	0.17	-49.97
CNC(=O)NC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613827	0	38	-1.0	-58.03	337.84	-2.20	-60.23
CS(=O)(=O)C1=CSC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613828	0	32	-1.0	-58.55	320.57	-3.22	-61.77
CN(C1CCCCCC1)S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613829	0	43	-1.0	-49.61	331.99	1.07	-48.54
COC1=CC(F)=C(F)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613830	0	33	-1.0	-50.28	299.83	0.23	-50.05
CN1C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(C2CCOCC2)=N1	REAL300017613831	0	43	-1.0	-53.22	365.12	-0.59	-53.81
CC(F)(F)C1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613832	0	35	-1.0	-52.21	319.85	1.81	-50.40
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017613833	0	33	-1.0	-52.92	305.89	-0.14	-53.06
O=C([O-])C[C@@H](O)CNS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017613834	0	44	-1.0	-51.27	362.21	2.95	-48.32
CC1=CC(C)=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C2=NC=CC=C12	REAL300017613835	0	40	-1.0	-58.20	328.66	2.21	-55.99
O=C([O-])C[C@@H](O)CNS(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017613836	0	37	-1.0	-51.54	322.16	0.40	-51.14
CCOCC1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613837	0	39	-1.0	-52.47	343.56	0.97	-51.50
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=C(Br)C=CC=C2S1	REAL300017613838	0	32	-1.0	-51.52	325.91	2.28	-49.24
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017613839	0	31	-2.0	-108.34	296.01	0.58	-107.76
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1	REAL300017613840	0	31	-2.0	-99.69	305.93	0.93	-98.76
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613841	0	39	-1.0	-51.96	346.31	1.46	-50.50
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017613842	0	42	-1.0	-52.00	353.02	1.22	-50.78
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017613843	0	40	-1.0	-51.19	355.30	3.13	-48.06
CC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC(C)=C1Br	REAL300017613844	0	35	-1.0	-49.57	324.33	2.03	-47.54
CCN1N=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1Cl	REAL300017613845	0	32	-1.0	-49.99	299.71	-1.17	-51.16
O=C([O-])C[C@@H](O)CNS(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017613846	0	33	-1.0	-52.50	316.80	1.98	-50.52
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C2	REAL300017613847	0	35	-1.0	-51.54	351.72	1.50	-50.04
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017613848	0	28	-2.0	-105.82	294.19	0.82	-105.00
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017613849	0	31	-1.0	-51.84	300.50	-0.77	-52.61
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017613849	1	30	-2.0	-102.58	305.40	-0.81	-103.39
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017613850	0	34	-1.0	-57.34	323.09	1.46	-55.88
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017613851	0	34	-1.0	-56.87	319.79	1.28	-55.59
CC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C2=CC=CC=C12	REAL300017613852	0	38	-1.0	-53.44	325.34	3.17	-50.27
COC1=CC=C(Br)C(F)=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613853	0	33	-1.0	-54.09	318.46	1.29	-52.80
COC1=CC=C(Br)C(F)=C1S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-]	REAL300017613853	1	32	-2.0	-114.77	316.22	0.93	-113.84
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017613854	0	36	-1.0	-53.35	324.55	0.65	-52.70
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C21	REAL300017613855	0	43	-1.0	-53.13	371.21	1.80	-51.33
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017613856	0	29	-1.0	-50.33	286.88	0.57	-49.76
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017613856	1	28	-2.0	-102.96	291.95	0.52	-102.44
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])O1	REAL300017613857	0	35	-1.0	-60.96	330.25	-3.43	-64.39
CN1C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300017613858	0	39	-1.0	-52.43	333.76	1.18	-51.25
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017613859	0	35	-1.0	-54.63	337.84	-2.31	-56.94
O=C([O-])C[C@@H](O)CNS(=O)(=O)C=CC1=CC=C(F)C=C1	REAL300017613860	0	33	-1.0	-51.75	304.94	1.53	-50.22
O=C([O-])C[C@@H](O)CNS(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017613861	0	33	-1.0	-51.35	319.84	2.08	-49.27
O=C([O-])C[C@@H](O)CNS(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017613862	0	33	-1.0	-51.27	319.82	2.09	-49.18
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017613863	0	33	-1.0	-50.43	310.45	1.60	-48.83
COC(=O)C1CCCCN1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613864	0	40	-1.0	-54.43	333.33	0.80	-53.63
CC1(C)CCC(C)(C)C2=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C21	REAL300017613865	0	51	-1.0	-50.36	396.22	4.46	-45.90
N#CC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017613866	0	32	-1.0	-56.77	312.09	1.09	-55.68
COC1=CC=C(C=C(C)S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613867	0	40	-1.0	-52.32	340.60	1.27	-51.05
COC(=O)C=CC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613868	0	39	-1.0	-53.97	353.29	2.18	-51.79
CCOC(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=NN1	REAL300017613869	0	35	-1.0	-52.43	326.83	-1.91	-54.34
CCOC(=O)C1=N[N-]C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613869	1	34	-2.0	-92.94	323.31	-2.07	-95.01
CCOC(=O)C1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=N[N-]1	REAL300017613869	1	34	-2.0	-92.87	323.41	-2.06	-94.93
COC1=CSC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1OC	REAL300017613870	0	34	-1.0	-52.71	315.46	-1.85	-54.56
O=C([O-])C[C@@H](O)CNS(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL300017613871	0	41	-1.0	-49.93	326.70	0.76	-49.17
CN(CCC1=CC=CC=C1)S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613872	0	40	-1.0	-51.69	346.92	2.17	-49.52
O=C([O-])C[C@@H](O)CNC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1	REAL300017613873	0	40	-1.0	-49.86	341.44	7.01	-42.85
O=C([O-])C[C@@H](O)CNC(=O)N1CCC(CC2=CC=CC=C2)CC1	REAL300017613874	0	46	-1.0	-48.86	362.54	6.44	-42.42
CC(C)(C)OC(=O)N1CCN(C(=O)NC[C@H](O)CC(=O)[O-])CC1	REAL300017613875	0	47	-1.0	-49.91	367.15	2.99	-46.92
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613876	0	48	-1.0	-52.10	381.25	3.47	-48.63
COC1=C(Br)C=CC(F)=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613877	0	33	-1.0	-51.22	317.27	1.45	-49.77
COC1=C(Br)C=CC(F)=C1S(=O)(=O)[N-]C[C@H](O)CC(=O)[O-]	REAL300017613877	1	32	-2.0	-108.43	318.52	1.18	-107.25
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017613878	0	33	-1.0	-52.05	308.11	1.16	-50.89
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017613879	0	33	-1.0	-52.69	312.13	-0.07	-52.76
CN1N=C2C=CC=CC2=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613880	0	35	-1.0	-51.94	311.05	0.22	-51.72
CN1C=CC2=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C21	REAL300017613881	0	36	-1.0	-54.28	320.34	2.04	-52.24
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017613882	0	32	-1.0	-54.60	296.28	1.81	-52.79
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017613883	0	38	-1.0	-51.90	345.54	0.77	-51.13
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017613884	0	26	-1.0	-47.72	291.71	0.38	-47.34
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017613884	1	25	-2.0	-97.06	289.46	0.01	-97.05
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613885	0	42	-1.0	-53.44	356.27	2.56	-50.88
CC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC2=C1N(C)C(=O)C2(C)C	REAL300017613886	0	46	-1.0	-52.96	385.05	2.18	-50.78
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017613887	0	32	-1.0	-50.73	322.88	1.70	-49.03
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017613888	0	34	-1.0	-53.76	318.08	0.92	-52.84
COC(=O)[C@@H]1CCCN1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613889	0	37	-1.0	-57.04	320.39	0.09	-56.95
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(I)C=CS1	REAL300017613890	0	26	-1.0	-49.78	280.98	0.17	-49.61
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=C(I)C=CS1	REAL300017613890	1	25	-2.0	-103.49	282.89	-0.06	-103.55
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017613891	0	40	-1.0	-53.52	355.32	3.12	-50.40
CC(F)(F)C1=CC=CC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613892	0	35	-1.0	-56.18	303.39	2.29	-53.89
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017613893	0	34	-1.0	-55.20	321.49	-1.13	-56.33
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017613894	0	30	-1.0	-52.19	301.81	-0.86	-53.05
CC1=CC(Cl)=NC=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613895	0	31	-1.0	-49.60	293.75	-0.20	-49.80
C=C(C)COC1=CC=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613896	0	40	-1.0	-53.03	350.31	1.91	-51.12
CCN1C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(C2CC2)=N1	REAL300017613897	0	39	-1.0	-52.97	331.90	0.53	-52.44
CC1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C2=NSN=C2C=C1	REAL300017613898	0	33	-1.0	-54.87	304.65	-0.33	-55.20
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017613899	0	35	-1.0	-50.92	329.26	3.06	-47.86
CC(=O)OC1CCN(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C1	REAL300017613900	0	37	-1.0	-53.93	326.57	-0.55	-54.48
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017613901	0	39	-1.0	-50.64	357.56	4.22	-46.42
CCC1=CC(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=CC=C1Br	REAL300017613902	0	35	-1.0	-49.46	325.66	2.16	-47.30
CC1=NN(C2CCCC2)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613903	0	42	-1.0	-50.32	353.78	1.33	-48.99
COCCC1=CC=C(OC)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613904	0	43	-1.0	-53.45	363.72	0.61	-52.84
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017613905	0	35	-1.0	-52.00	313.98	2.58	-49.42
CN1N=C2CCOCC2=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613906	0	37	-1.0	-51.12	317.28	-2.05	-53.17
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(Br)=C2OCCOC2=C1	REAL300017613907	0	35	-1.0	-52.09	331.47	0.11	-51.98
CC(=O)OCC1CCN(S(=O)(=O)NC[C@H](O)CC(=O)[O-])CC1	REAL300017613908	0	43	-1.0	-54.85	359.97	0.94	-53.91
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613909	0	43	-1.0	-57.96	376.49	0.94	-57.02
O=C([O-])C[C@@H](O)CNS(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017613910	0	39	-1.0	-51.97	328.86	-1.94	-53.91
COC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(C)=N1	REAL300017613911	0	35	-1.0	-50.21	309.61	-2.26	-52.47
COC1=NC=C(C)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613912	0	35	-1.0	-52.28	306.47	-1.86	-54.14
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017613913	0	44	-1.0	-52.10	368.51	0.66	-51.44
COC1=NC=C(Cl)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613914	0	32	-1.0	-49.89	301.76	-2.01	-51.90
COC1=NC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C	REAL300017613915	0	35	-1.0	-51.00	313.95	-2.30	-53.30
CC(C)CN1C=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=N1	REAL300017613916	0	38	-1.0	-53.05	334.05	0.38	-52.67
CC1=NN(C(C)C)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613917	0	38	-1.0	-52.41	330.28	-0.01	-52.42
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017613918	0	28	-1.0	-53.46	293.97	-1.74	-55.20
O=C([O-])C[C@@H](O)CNS(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017613919	0	33	-1.0	-51.17	329.50	2.40	-48.77
COC(=O)C1=NC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1C	REAL300017613920	0	37	-1.0	-52.06	333.41	-0.34	-52.40
N#CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613921	0	32	-1.0	-57.19	304.85	2.17	-55.02
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=NN1CC1CC1	REAL300017613922	0	36	-1.0	-49.94	315.25	0.44	-49.50
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017613923	0	36	-1.0	-53.44	317.80	1.57	-51.87
O=C([O-])C[C@@H](O)CNS(=O)(=O)N1CCC2=CC=CN=C21	REAL300017613924	0	34	-1.0	-54.85	301.75	0.67	-54.18
CC1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=NN1C(C)C	REAL300017613925	0	38	-1.0	-52.61	329.91	0.08	-52.53
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017613926	0	36	-1.0	-54.43	326.50	2.48	-51.95
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CN=CC(C(F)F)=C1	REAL300017613927	0	31	-1.0	-51.83	293.97	-0.70	-52.53
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C1	REAL300017613928	0	43	-1.0	-51.78	375.44	3.85	-47.93
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017613929	0	36	-1.0	-52.78	328.16	2.52	-50.26
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CNC2=CC(Cl)=CC=C21	REAL300017613930	0	33	-1.0	-53.24	310.05	0.43	-52.81
O=C([O-])C[C@@H](O)CNC(=O)N1CC=C(Br)CC1	REAL300017613931	0	31	-1.0	-47.35	277.65	2.77	-44.58
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017613932	0	32	-1.0	-52.41	297.07	0.90	-51.51
CN(C1CCS(=O)(=O)C1)S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613933	0	37	-1.0	-58.29	324.30	-3.92	-62.21
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017613934	0	38	-2.0	-101.48	340.53	2.74	-98.74
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017613935	0	36	-1.0	-54.56	322.19	2.67	-51.89
CC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(Cl)=C1Cl	REAL300017613936	0	32	-1.0	-50.98	302.28	1.40	-49.58
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017613937	0	33	-1.0	-48.85	310.87	-0.18	-49.03
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017613938	0	36	-1.0	-51.97	330.60	1.15	-50.82
O=C([O-])C[C@@H](O)C[N-]S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017613938	1	35	-2.0	-108.43	332.33	0.97	-107.46
COC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C(C(F)F)=C1	REAL300017613939	0	36	-1.0	-51.47	320.42	0.81	-50.66
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)NC[C@H](O)CC(=O)[O-]	REAL300017613940	0	35	-1.0	-49.80	323.90	-1.55	-51.35
CC1=CC=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C2=NC=CC=C12	REAL300017613941	0	37	-1.0	-56.39	316.60	1.93	-54.46
O=C([O-])C[C@@H](O)CNC(=O)N1CC(OCC2=CC=CC=C2)C1	REAL300017613942	0	41	-1.0	-50.37	350.06	3.55	-46.82
CC(C)(C)OC(=O)NC1CN(C(=O)NC[C@H](O)CC(=O)[O-])C1	REAL300017613943	0	44	-1.0	-51.62	360.90	0.33	-51.29
CC(=O)OCC1CCN(C(=O)NC[C@H](O)CC(=O)[O-])CC1	REAL300017613944	0	42	-1.0	-52.68	341.53	3.82	-48.86
O=C([O-])C[C@@H](O)CNS(=O)(=O)N1CC=C(Br)CC1	REAL300017613945	0	32	-1.0	-50.32	298.08	0.00	-50.32
CCC1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C(C(=O)[O-])O1	REAL300017613946	0	34	-2.0	-100.91	319.44	0.76	-100.15
CC1=CC=C(OC(C)C)C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])=C1	REAL300017613947	0	42	-1.0	-52.27	348.27	2.31	-49.96
CC1=C(S(=O)(=O)NC[C@H](O)CC(=O)[O-])C=C(Cl)S1	REAL300017613948	0	29	-1.0	-48.82	292.33	0.72	-48.10
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21	REAL300017613949	0	36	-1.0	-53.79	332.15	0.90	-52.89
O=C([O-])C[C@@H](O)CNS(=O)(=O)C1=C2CCCCN2N=C1	REAL300017613950	0	36	-1.0	-52.64	310.72	-0.36	-53.00
CCN1C=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(=O)[O-]	REAL300017613951	0	38	-2.0	-120.09	330.68	5.60	-114.49
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017613952	0	43	-2.0	-124.07	348.81	6.90	-117.17
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCCC2	REAL300017613953	0	44	-2.0	-115.05	356.04	7.93	-107.12
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCC2	REAL300017613954	0	41	-2.0	-126.17	340.28	7.09	-119.08
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(F)=CC(Cl)=C1	REAL300017613955	0	32	-1.0	-47.42	296.98	5.64	-41.78
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Cl	REAL300017613956	0	34	-2.0	-113.70	309.70	5.61	-108.09
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(Cl)C(C(=O)[O-])=C1	REAL300017613957	0	34	-2.0	-95.88	315.07	5.96	-89.92
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300017613958	0	34	-2.0	-98.74	302.68	5.58	-93.16
CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(=O)[O-]	REAL300017613959	0	37	-2.0	-117.98	318.78	6.11	-111.87
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300017613960	0	34	-2.0	-98.91	302.66	5.58	-93.33
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1C	REAL300017613961	0	40	-2.0	-126.10	329.99	6.29	-119.81
O=C([O-])CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])S1	REAL300017613962	0	34	-2.0	-97.69	317.09	5.33	-92.36
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017613963	0	37	-2.0	-123.09	310.60	5.77	-117.32
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CS1	REAL300017613964	0	31	-2.0	-105.74	285.96	5.26	-100.48
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017613965	0	40	-2.0	-110.83	336.01	7.16	-103.67
CN1C=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(=O)[O-]	REAL300017613966	0	35	-2.0	-98.96	309.32	4.92	-94.04
CC1=C(C(=O)[O-])SC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017613967	0	34	-2.0	-104.45	311.42	5.29	-99.16
CC1=C(C(=O)[O-])C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C(C)O1	REAL300017613968	0	37	-2.0	-103.52	312.87	5.84	-97.68
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1Cl	REAL300017613969	0	34	-2.0	-112.74	314.17	5.64	-107.10
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017613970	0	37	-2.0	-100.01	305.51	5.65	-94.36
CCC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(=O)[O-]	REAL300017613971	0	40	-2.0	-98.72	336.17	6.80	-91.92
CC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1C(=O)[O-]	REAL300017613972	0	37	-2.0	-99.13	322.28	6.19	-92.94
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Br	REAL300017613973	0	34	-2.0	-98.88	312.15	5.70	-93.18
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C(C(F)(F)F)=C1	REAL300017613974	0	37	-2.0	-99.57	332.41	6.42	-93.15
O=C([O-])C[C@H]1CCCN1C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21	REAL300017613975	0	46	-1.0	-52.49	372.57	11.74	-40.75
NS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017613976	0	37	-1.0	-55.78	328.06	0.00	-55.78
N#CC1=CC=CC=C1CS(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017613977	0	36	-1.0	-54.68	316.13	5.98	-48.70
CC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017613978	0	40	-1.0	-59.32	336.85	6.58	-52.74
CC1=CC([N+](=O)[O-])=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1C	REAL300017613979	0	40	-1.0	-57.23	329.84	6.42	-50.81
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL300017613980	0	38	-1.0	-51.71	318.33	4.21	-47.50
CN1C=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(=O)N(C)C1=O	REAL300017613981	0	38	-1.0	-66.22	320.15	3.81	-62.41
CC1=NN(C)C(C)=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017613982	0	38	-1.0	-54.32	309.72	4.05	-50.27
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL300017613983	0	35	-1.0	-57.01	305.58	2.55	-54.46
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL300017613984	0	34	-1.0	-61.04	292.07	6.44	-54.60
CCOC1=CC=C(Br)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017613985	0	39	-1.0	-52.90	341.87	6.39	-46.51
CCOC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017613986	0	39	-1.0	-51.16	325.56	5.24	-45.92
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(F)C=C1F	REAL300017613987	0	32	-1.0	-52.90	283.14	5.05	-47.85
CC1=CC(C)=C(C)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1C	REAL300017613988	0	44	-1.0	-51.08	331.34	7.56	-43.52
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(C)=C1	REAL300017613989	0	41	-1.0	-50.68	319.00	7.12	-43.56
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017613990	0	47	-1.0	-52.38	358.42	7.54	-44.84
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(Cl)C(Cl)=C1	REAL300017613991	0	32	-1.0	-46.24	305.75	6.02	-40.22
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL300017613992	0	32	-1.0	-46.31	286.54	5.17	-41.14
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL300017613993	0	32	-1.0	-47.70	298.00	5.57	-42.13
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL300017613994	0	35	-1.0	-48.96	312.95	6.02	-42.94
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL300017613995	0	35	-1.0	-58.20	294.42	6.28	-51.92
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300017613996	0	35	-1.0	-46.48	326.00	6.42	-40.06
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC(Cl)=C1	REAL300017613997	0	32	-1.0	-49.29	290.95	5.54	-43.75
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(C(F)(F)F)=CC=C1Cl	REAL300017613998	0	35	-1.0	-48.65	320.35	6.06	-42.59
CC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017613999	0	37	-1.0	-51.82	316.98	5.51	-46.31
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC(OC(F)(F)F)=C1F	REAL300017614000	0	36	-1.0	-56.78	322.57	4.79	-51.99
CC1=CC=C(CS(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1F	REAL300017614338	0	38	-1.0	-50.71	325.48	6.28	-44.43
N#CCC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614339	0	36	-1.0	-58.69	316.46	6.18	-52.51
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC(F)=C1F	REAL300017614340	0	38	-1.0	-49.56	339.45	5.79	-43.77
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017614341	0	44	-1.0	-53.04	358.04	6.51	-46.53
O=C([O-])C[C@H]1CCCN1S(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017614342	0	50	-1.0	-49.54	360.90	6.72	-42.82
CC1=NC2=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=CC=C2C=C1	REAL300017614343	0	40	-1.0	-62.61	332.33	6.51	-56.10
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017614344	0	40	-1.0	-53.34	339.73	6.74	-46.60
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017614345	0	43	-1.0	-50.59	351.28	3.34	-47.25
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614346	0	46	-1.0	-59.28	392.48	6.16	-53.12
CCCN1C=NC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614347	0	38	-1.0	-57.10	322.16	5.80	-51.30
N#CC1=CC(F)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1Br	REAL300017614348	0	33	-1.0	-49.62	317.21	5.88	-43.74
N#CC1=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=CS1	REAL300017614349	0	30	-1.0	-61.25	279.44	4.26	-56.99
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1CCC(F)CC1	REAL300017614350	0	41	-1.0	-51.78	322.63	6.25	-45.53
CC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1Cl	REAL300017614351	0	35	-1.0	-49.30	309.57	6.10	-43.20
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017614352	0	38	-1.0	-64.30	320.70	5.75	-58.55
CC1=CSC(C2=CC=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=C2)=N1	REAL300017614353	0	41	-1.0	-50.33	358.81	6.24	-44.09
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1F	REAL300017614354	0	38	-1.0	-58.63	346.36	6.11	-52.52
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614355	0	41	-1.0	-55.60	351.80	6.27	-49.33
CC1=C(Br)C=CC=C1CS(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614356	0	38	-1.0	-51.31	331.10	6.86	-44.45
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017614357	0	35	-1.0	-52.74	317.72	6.27	-46.47
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017614358	0	32	-1.0	-47.47	311.86	6.18	-41.29
CC1=CC(C(N)=O)=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614359	0	39	-1.0	-55.87	329.76	2.49	-53.38
CCCCCCCCOC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614360	0	57	-1.0	-49.98	454.17	9.97	-40.01
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614361	0	47	-1.0	-54.56	384.08	7.35	-47.21
CCC1CCN(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])CC1	REAL300017614362	0	43	-1.0	-50.02	331.63	5.45	-44.57
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017614363	0	38	-1.0	-50.88	326.70	6.42	-44.46
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CCC1=CC=CC=C1F	REAL300017614364	0	38	-1.0	-50.41	325.82	6.39	-44.02
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017614365	0	38	-1.0	-49.73	332.94	6.73	-43.00
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614366	0	36	-1.0	-49.09	326.12	5.53	-43.56
COC1=CC2=C(C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-])C(=O)NCCC2	REAL300017614367	0	47	-1.0	-60.29	375.08	3.92	-56.37
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])S2)C1	REAL300017614368	0	43	-1.0	-57.52	364.16	5.51	-52.01
CC1=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017614369	0	39	-1.0	-54.14	344.53	7.46	-46.68
COC1CCN(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])CC1	REAL300017614370	0	41	-1.0	-50.74	325.01	3.21	-47.53
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017614371	0	35	-1.0	-52.34	320.95	6.39	-45.95
CCC(C)OC1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614372	0	45	-1.0	-51.61	364.29	6.68	-44.93
CC(CC(F)(F)F)CS(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614373	0	37	-1.0	-51.01	310.31	5.05	-45.96
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017614374	0	39	-1.0	-61.06	333.57	6.59	-54.47
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])=C2)=N1	REAL300017614375	0	44	-1.0	-57.15	360.30	4.31	-52.84
COC1=CC(F)=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614376	0	36	-1.0	-51.66	305.54	4.92	-46.74
COC(=O)C1=C(C)C=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])O1	REAL300017614377	0	38	-1.0	-54.00	331.22	4.41	-49.59
CCC1=NC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CN1CC1CC1	REAL300017614378	0	45	-1.0	-60.57	370.21	6.72	-53.85
CC(=O)N1CC2=CC=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=C2C1	REAL300017614379	0	43	-1.0	-53.59	356.07	5.23	-48.36
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017614380	0	35	-1.0	-50.65	313.75	4.29	-46.36
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017614381	0	35	-1.0	-62.89	321.09	4.77	-58.12
CCCOC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(C)C	REAL300017614382	0	51	-1.0	-51.83	405.28	8.10	-43.73
CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017614383	0	40	-1.0	-47.21	331.05	6.76	-40.45
CN1N=CC(C2CC2)=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614384	0	39	-1.0	-49.70	319.64	4.89	-44.81
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017614385	0	45	-1.0	-50.17	374.02	7.27	-42.90
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017614386	0	46	-1.0	-49.94	391.31	8.41	-41.53
COC(CS(=O)(=O)N1CCC[C@@H]1CC(=O)[O-])C1=CC=C(F)C=C1	REAL300017614387	0	42	-1.0	-52.37	355.39	6.15	-46.22
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017614388	0	44	-1.0	-53.39	356.49	6.20	-47.19
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1Cl	REAL300017614389	0	40	-1.0	-52.05	355.89	3.91	-48.14
COC(=O)C1=CC=CC2=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=CC=C12	REAL300017614390	0	44	-1.0	-54.13	360.04	7.27	-46.86
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C	REAL300017614391	0	43	-1.0	-56.63	358.49	4.09	-52.54
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1(C(F)F)CCCC1	REAL300017614392	0	41	-1.0	-50.43	323.47	6.02	-44.41
CCOC1(CS(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])CCOCC1	REAL300017614393	0	46	-1.0	-51.78	352.54	3.57	-48.21
CCOC(CS(=O)(=O)N1CCC[C@@H]1CC(=O)[O-])C1CC1	REAL300017614394	0	42	-1.0	-53.36	340.33	5.15	-48.21
COC(=O)C1=CC(F)=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1F	REAL300017614395	0	38	-1.0	-58.57	336.03	5.67	-52.90
CC(=O)N1CCC2=CC(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])=C(Cl)C=C21	REAL300017614396	0	43	-1.0	-54.21	361.98	6.17	-48.04
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614397	0	35	-1.0	-48.59	314.40	3.71	-44.88
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017614398	0	43	-1.0	-55.49	372.84	8.85	-46.64
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614399	0	35	-1.0	-49.91	309.80	5.83	-44.08
CC1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1Br	REAL300017614400	0	35	-1.0	-48.67	301.72	5.68	-42.99
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614401	0	38	-1.0	-59.50	325.35	6.01	-53.49
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017614402	0	40	-1.0	-51.42	332.11	2.51	-48.91
COC1=CC(Br)=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614403	0	36	-1.0	-50.68	324.63	4.97	-45.71
COC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017614404	0	38	-1.0	-50.01	329.35	5.80	-44.21
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614405	0	38	-1.0	-52.24	321.36	6.23	-46.01
COCCN1C=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=N1	REAL300017614406	0	39	-1.0	-53.60	333.95	2.41	-51.19
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614407	0	45	-1.0	-54.55	361.53	6.43	-48.12
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017614408	0	39	-1.0	-54.22	338.57	5.56	-48.66
CCCCCCCCN1N=C(C)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1C	REAL300017614409	0	59	-1.0	-48.39	461.22	9.63	-38.76
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017614410	0	40	-1.0	-53.49	348.51	7.03	-46.46
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017614411	0	32	-1.0	-46.23	300.84	5.72	-40.51
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017614412	0	35	-1.0	-56.23	309.37	5.86	-50.37
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017614413	0	39	-1.0	-61.45	338.43	2.91	-58.54
CCN1C(=O)OC2=CC(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])=CC=C21	REAL300017614414	0	41	-1.0	-50.32	349.77	6.01	-44.31
CC1=C(Br)C=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614415	0	35	-1.0	-47.59	300.65	5.75	-41.84
COCC1=CC=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614416	0	39	-1.0	-51.65	316.28	4.87	-46.78
COC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1Br	REAL300017614417	0	36	-1.0	-48.92	323.76	5.01	-43.91
CS(=O)(=O)C1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C(Cl)S1	REAL300017614418	0	35	-1.0	-55.19	337.34	1.94	-53.25
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017614419	0	35	-1.0	-48.98	318.07	3.86	-45.12
CC1(C)CC2=CC(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])=CC=C2O1	REAL300017614420	0	43	-1.0	-51.70	350.10	5.99	-45.71
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1F	REAL300017614421	0	40	-1.0	-54.29	352.77	1.78	-52.51
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1F	REAL300017614422	0	43	-1.0	-53.39	374.24	2.68	-50.71
CCC(=O)NCC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1OC	REAL300017614423	0	49	-1.0	-54.15	404.85	4.20	-49.95
CCC1=CC=C(CS(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614424	0	41	-1.0	-52.84	340.20	7.21	-45.63
COC1=CC=C(Br)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614425	0	36	-1.0	-50.95	312.84	4.42	-46.53
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017614426	0	47	-1.0	-49.84	387.59	5.48	-44.36
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614427	0	41	-1.0	-55.84	356.27	3.42	-52.42
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017614428	0	34	-1.0	-48.84	321.47	4.66	-44.18
CC(=O)C1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1Br	REAL300017614429	0	37	-1.0	-48.58	332.88	6.17	-42.41
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614430	0	37	-1.0	-58.66	321.67	5.44	-53.22
N#CC1=CC(Br)=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614431	0	33	-1.0	-48.17	315.96	6.06	-42.11
CCOC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1Br	REAL300017614432	0	39	-1.0	-53.41	345.89	5.91	-47.50
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017614433	0	46	-1.0	-54.84	392.28	4.28	-50.56
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017614434	0	35	-1.0	-55.64	307.94	5.81	-49.83
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614435	0	45	-1.0	-52.17	380.97	6.74	-45.43
CC1(C)CN(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])CCO1	REAL300017614436	0	41	-1.0	-49.90	320.29	3.21	-46.69
COC1=C(C)C=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C	REAL300017614437	0	42	-1.0	-50.89	346.28	5.63	-45.26
CC(C)CCOC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614438	0	48	-1.0	-50.67	386.12	7.35	-43.32
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017614439	0	46	-1.0	-51.35	368.59	7.29	-44.06
CC(C)COC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614440	0	45	-1.0	-50.76	367.16	6.74	-44.02
CCCOC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614441	0	42	-1.0	-50.84	347.06	6.04	-44.80
COC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1Cl	REAL300017614442	0	36	-1.0	-48.81	319.35	4.91	-43.90
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017614443	0	36	-1.0	-52.24	329.40	5.14	-47.10
COC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C	REAL300017614444	0	39	-1.0	-50.96	323.39	5.09	-45.87
CC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1OC(C)C	REAL300017614445	0	45	-1.0	-50.59	363.64	6.68	-43.91
COC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(C)=C1	REAL300017614446	0	39	-1.0	-50.51	311.73	4.51	-46.00
COCCOC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614447	0	43	-1.0	-52.87	359.19	4.51	-48.36
COCCOC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C	REAL300017614448	0	46	-1.0	-52.30	378.87	5.29	-47.01
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=CC=CC=C1F	REAL300017614449	0	35	-1.0	-52.53	302.64	5.79	-46.74
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614450	0	43	-1.0	-55.98	364.97	4.68	-51.30
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017614451	0	47	-1.0	-56.66	375.93	4.21	-52.45
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614452	0	42	-1.0	-56.70	344.45	4.85	-51.85
CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(Br)=C1	REAL300017614453	0	35	-1.0	-48.17	305.22	5.82	-42.35
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614454	0	38	-1.0	-52.09	342.03	2.57	-49.52
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614455	0	38	-1.0	-51.20	328.53	6.10	-45.10
N#CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1Cl	REAL300017614456	0	33	-1.0	-47.10	310.05	5.86	-41.24
CC1=CC(Br)=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614457	0	35	-1.0	-48.36	303.62	5.83	-42.53
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1C	REAL300017614458	0	40	-1.0	-50.66	317.60	7.52	-43.14
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614459	0	38	-1.0	-54.65	335.98	5.71	-48.94
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614460	0	41	-1.0	-55.83	342.96	2.74	-53.09
N#CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(C(F)(F)F)=C1	REAL300017614461	0	36	-1.0	-55.65	315.13	6.67	-48.98
N#CC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1Cl	REAL300017614462	0	33	-1.0	-46.91	310.08	5.86	-41.05
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614463	0	48	-1.0	-56.65	386.09	6.73	-49.92
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017614464	0	44	-1.0	-54.08	382.84	2.89	-51.19
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614465	0	40	-1.0	-55.04	350.83	1.18	-53.86
CC(=O)NCCC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])S1	REAL300017614466	0	42	-1.0	-56.91	370.19	3.75	-53.16
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])O1	REAL300017614467	0	35	-1.0	-62.87	311.02	4.69	-58.18
CC1=NC(C)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])S1	REAL300017614468	0	34	-1.0	-51.07	297.24	3.51	-47.56
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017614469	0	34	-1.0	-66.19	291.89	6.84	-59.35
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017614470	0	35	-1.0	-52.47	331.10	6.77	-45.70
CCOC(=O)C1=C(C)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C(C)N1	REAL300017614471	0	45	-1.0	-49.60	369.05	5.71	-43.89
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017614472	0	32	-1.0	-55.40	291.48	5.91	-49.49
CC1=NC(C2=CC=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])S2)=CS1	REAL300017614473	0	38	-1.0	-51.79	353.07	5.36	-46.43
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017614474	0	52	-1.0	-50.66	408.80	8.64	-42.02
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017614475	0	42	-1.0	-54.48	371.48	4.60	-49.88
COC(=O)C1=CC=C(C)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614476	0	41	-1.0	-59.50	338.33	5.82	-53.68
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017614477	0	34	-1.0	-55.85	311.18	7.07	-48.78
COC1=CC(F)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1OC	REAL300017614478	0	40	-1.0	-54.37	335.43	4.19	-50.18
COC1=CC(C)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1OC	REAL300017614479	0	43	-1.0	-54.16	340.99	4.40	-49.76
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017614480	0	34	-1.0	-44.68	311.66	6.71	-37.97
CC1=CC2=CC=CN=C2C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614481	0	40	-1.0	-61.18	332.08	6.57	-54.61
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017614482	0	35	-1.0	-59.23	313.73	5.92	-53.31
CN1C=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(N)=O	REAL300017614483	0	37	-1.0	-52.49	316.71	0.95	-51.54
CC1=CC(Cl)=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614484	0	35	-1.0	-48.37	299.05	5.72	-42.65
CCOC(=O)C1CCCN1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614485	0	43	-1.0	-56.42	349.02	4.98	-51.44
CNC(=O)C1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CN1C	REAL300017614486	0	40	-1.0	-54.85	338.34	2.66	-52.19
COC1=CC(C)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(C)=C1	REAL300017614487	0	42	-1.0	-50.85	327.02	5.74	-45.11
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017614488	0	40	-1.0	-53.21	341.05	4.23	-48.98
COC(=O)C1=CC=C(CS(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614489	0	41	-1.0	-54.06	352.12	6.43	-47.63
COC(=O)C1CCN(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])CC1	REAL300017614490	0	43	-1.0	-52.61	345.23	4.57	-48.04
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017614491	0	43	-1.0	-54.25	349.20	5.18	-49.07
COC(=O)C1=CC=CC(CS(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614492	0	41	-1.0	-60.75	353.60	6.23	-54.52
CCOC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])O1	REAL300017614493	0	38	-1.0	-63.23	332.88	5.62	-57.61
COC(=O)CCOC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614494	0	45	-1.0	-55.57	381.02	6.09	-49.48
COC1=CC(C)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C	REAL300017614495	0	42	-1.0	-52.04	331.27	5.23	-46.81
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017614496	0	36	-1.0	-51.39	311.00	5.13	-46.26
CCOC(=O)CCCS(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614497	0	40	-1.0	-58.80	336.54	5.25	-53.55
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017614498	0	35	-1.0	-56.90	304.24	6.66	-50.24
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017614499	0	34	-1.0	-54.98	313.77	7.09	-47.89
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614500	0	37	-1.0	-50.92	300.69	6.99	-43.93
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017614501	0	34	-1.0	-44.03	312.03	5.82	-38.21
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=C(Br)C=CS1	REAL300017614502	0	29	-1.0	-52.96	272.43	5.41	-47.55
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017614503	0	36	-1.0	-49.18	306.61	4.96	-44.22
CC1=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C2=CC=CN=C2C=C1	REAL300017614504	0	40	-1.0	-53.66	320.79	6.27	-47.39
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017614505	0	34	-1.0	-53.65	310.50	4.21	-49.44
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017614506	0	40	-1.0	-57.46	336.50	4.17	-53.29
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017614507	0	31	-1.0	-44.73	298.18	3.81	-40.92
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017614508	0	34	-1.0	-52.27	304.96	5.65	-46.62
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017614509	0	34	-1.0	-50.00	318.24	6.17	-43.83
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614510	0	41	-1.0	-59.88	357.42	3.36	-56.52
CCN1C=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C([N+](=O)[O-])=N1	REAL300017614511	0	37	-1.0	-48.33	318.35	5.20	-43.13
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017614512	0	34	-1.0	-66.38	300.75	6.23	-60.15
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017614513	0	34	-1.0	-46.09	308.46	5.78	-40.31
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017614514	0	39	-1.0	-51.69	345.14	5.71	-45.98
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017614515	0	34	-1.0	-57.05	315.97	7.20	-49.85
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017614516	0	46	-1.0	-51.51	385.09	8.32	-43.19
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(F)=C1	REAL300017614517	0	40	-1.0	-59.30	350.28	1.68	-57.62
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(F)=C1	REAL300017614517	1	39	-2.0	-96.23	347.02	1.79	-94.44
CCC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614518	0	40	-1.0	-53.13	335.67	6.04	-47.09
CCOC(=O)N1CCN(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])CC1	REAL300017614519	0	45	-1.0	-51.57	362.43	3.85	-47.72
COC1=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C2=CC=C(Cl)N=C2C=C1	REAL300017614520	0	41	-1.0	-54.87	350.42	6.15	-48.72
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017614521	0	42	-1.0	-49.28	360.10	6.35	-42.93
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN=C2NC=CC=C12	REAL300017614522	0	35	-1.0	-70.57	299.88	4.16	-66.41
CC(C)CCN(CCC(C)C)S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614523	0	54	-1.0	-50.24	411.69	7.98	-42.26
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614524	0	40	-1.0	-56.05	351.38	1.65	-54.40
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=CC=CC(F)=C1	REAL300017614525	0	35	-1.0	-50.60	305.20	5.64	-44.96
CS(=O)(=O)C1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1F	REAL300017614526	0	38	-1.0	-53.85	338.92	2.60	-51.25
CCOC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C2=CC=CC=C12	REAL300017614527	0	45	-1.0	-52.42	359.73	7.03	-45.39
CCOC1=CC=C(C)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614528	0	42	-1.0	-55.76	341.89	6.42	-49.34
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017614529	0	37	-1.0	-68.16	322.44	5.17	-62.99
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017614530	0	39	-1.0	-50.58	334.68	5.91	-44.67
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017614531	0	34	-1.0	-46.81	318.50	6.13	-40.68
N#CC1=C(F)C=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614532	0	33	-1.0	-47.34	292.07	4.85	-42.49
CCOCCOC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614533	0	46	-1.0	-52.89	381.04	5.48	-47.41
CCCCCOC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614534	0	48	-1.0	-50.66	390.06	7.60	-43.06
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017614535	0	34	-1.0	-50.63	294.91	6.20	-44.43
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1F	REAL300017614536	0	38	-1.0	-53.10	333.18	5.73	-47.37
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C(Cl)C=C1Cl	REAL300017614537	0	38	-1.0	-46.92	348.48	6.09	-40.83
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614538	0	42	-1.0	-56.13	353.78	5.52	-50.61
COC(=O)CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])S1	REAL300017614539	0	38	-1.0	-53.80	343.46	5.43	-48.37
COC(=O)C1=CSC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614540	0	35	-1.0	-57.08	322.05	4.49	-52.59
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614541	0	44	-1.0	-59.03	353.74	6.41	-52.62
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1Cl	REAL300017614542	0	38	-1.0	-52.00	341.16	6.08	-45.92
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1C	REAL300017614543	0	41	-1.0	-50.07	344.42	6.19	-43.88
COC(=O)C1=CC=C(F)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614544	0	38	-1.0	-55.66	331.46	5.62	-50.04
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017614545	0	42	-1.0	-53.29	324.90	7.41	-45.88
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017614546	0	38	-1.0	-57.39	324.61	6.75	-50.64
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN=CC(Br)=C1	REAL300017614547	0	31	-1.0	-48.42	290.42	3.81	-44.61
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017614548	0	36	-1.0	-50.88	330.60	6.48	-44.40
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C2COCC2=C1	REAL300017614549	0	37	-1.0	-52.04	308.65	4.05	-47.99
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017614550	0	37	-1.0	-48.71	324.51	0.51	-48.20
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=C2S1	REAL300017614551	0	46	-1.0	-51.26	385.64	6.70	-44.56
COC(=O)CC1(CS(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])CC1	REAL300017614552	0	41	-1.0	-52.79	338.85	5.58	-47.21
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614553	0	37	-1.0	-56.64	334.30	5.17	-51.47
CC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C(F)C=C1F	REAL300017614554	0	35	-1.0	-52.37	303.45	5.68	-46.69
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614555	0	39	-1.0	-52.42	338.63	6.04	-46.38
CC(C)N1N=CC2=CC(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])=CC=C21	REAL300017614556	0	44	-1.0	-51.79	363.23	6.29	-45.50
CCCCCCN1C=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(=O)NC1=O	REAL300017614557	0	50	-1.0	-65.72	407.47	5.71	-60.01
CC1=CN(C2=CC=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=C2F)N=C1	REAL300017614558	0	42	-1.0	-51.82	357.43	6.91	-44.91
COC(=O)C1=CC(OC)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])S1	REAL300017614559	0	39	-1.0	-54.08	351.69	4.21	-49.87
CCS(=O)(=O)NCCS(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614560	0	39	-1.0	-60.00	338.88	-0.40	-60.40
CC1=CC(F)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1F	REAL300017614561	0	35	-1.0	-52.30	303.43	5.70	-46.60
CC1=CC(Cl)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017614562	0	37	-1.0	-53.49	326.82	6.30	-47.19
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(Br)O1	REAL300017614563	0	29	-1.0	-61.54	275.89	4.59	-56.95
CC1=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])OC2=CC=C(F)C=C12	REAL300017614564	0	38	-1.0	-50.79	333.24	6.00	-44.79
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017614565	0	29	-1.0	-47.81	296.10	5.08	-42.73
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017614566	0	35	-1.0	-49.22	318.87	6.29	-42.93
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017614567	0	35	-1.0	-48.69	329.17	6.73	-41.96
CC1=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C2=CC(Cl)=CC=C2S1	REAL300017614568	0	38	-1.0	-55.62	337.49	7.80	-47.82
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CSC2=CC=C(Cl)C=C12	REAL300017614569	0	35	-1.0	-55.36	322.46	6.73	-48.63
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017614570	0	38	-1.0	-55.95	321.09	7.92	-48.03
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017614571	0	38	-1.0	-51.22	326.64	7.27	-43.95
CN1C=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(=O)NCC(F)(F)F	REAL300017614572	0	43	-1.0	-55.14	379.15	3.97	-51.17
CCOC(=O)C1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CN1C	REAL300017614573	0	42	-1.0	-60.93	357.25	6.05	-54.88
CCOC(=O)C1CC2=CC(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])=CC=C2O1	REAL300017614574	0	46	-1.0	-55.08	386.20	6.99	-48.09
CS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1F	REAL300017614575	0	38	-1.0	-56.90	338.93	2.59	-54.31
CS(=O)(=O)CC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614576	0	41	-1.0	-58.66	363.62	4.86	-53.80
CN1N=CN=C1COC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614577	0	45	-1.0	-55.99	381.63	6.59	-49.40
CC1=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])SC2=CC=CC(F)=C12	REAL300017614578	0	38	-1.0	-52.89	334.04	6.92	-45.97
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017614579	0	43	-1.0	-58.21	375.04	1.92	-56.29
N#CC1=CC(F)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(F)=C1	REAL300017614580	0	33	-1.0	-52.25	303.55	5.70	-46.55
CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1N(C)C	REAL300017614581	0	43	-1.0	-50.30	348.46	5.70	-44.60
CN1C(Cl)=NC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614582	0	32	-1.0	-46.39	289.53	3.95	-42.44
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614583	0	37	-1.0	-54.92	322.43	6.24	-48.68
CSC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1Cl	REAL300017614584	0	36	-1.0	-48.38	329.04	6.53	-41.85
CN1C=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])N=C1Cl	REAL300017614585	0	32	-1.0	-70.55	291.68	4.70	-65.85
N#CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614586	0	35	-1.0	-72.11	309.12	5.53	-66.58
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017614587	0	44	-1.0	-52.87	376.11	7.35	-45.52
CN(C)C1=CC=C(Br)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614588	0	40	-1.0	-49.81	334.88	5.53	-44.28
CC1=NN2C=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=NC2=C1Cl	REAL300017614589	0	37	-1.0	-50.13	335.22	4.98	-45.15
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614590	0	38	-1.0	-47.76	328.59	6.12	-41.64
CCC1=NN(C)C(CC)=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614591	0	44	-1.0	-54.11	342.09	5.18	-48.93
CCC1=NOC2=NC=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=C12	REAL300017614592	0	39	-1.0	-53.60	335.08	2.76	-50.84
CC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC([N+](=O)[O-])=C1F	REAL300017614593	0	37	-1.0	-44.20	326.02	6.06	-38.14
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1	REAL300017614594	0	38	-1.0	-50.60	339.70	7.63	-42.97
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614595	0	38	-1.0	-47.65	318.26	5.68	-41.97
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017614596	0	35	-1.0	-69.75	303.53	4.70	-65.05
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017614597	0	35	-1.0	-53.58	331.09	6.82	-46.76
NC(=O)COC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614598	0	40	-1.0	-69.48	348.63	3.55	-65.93
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017614599	0	31	-1.0	-45.64	293.79	3.65	-41.99
COC(=O)C1CCCCC1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614600	0	44	-1.0	-59.27	344.38	6.67	-52.60
COC(=O)C1(C2=CC=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=C2)CC1	REAL300017614601	0	45	-1.0	-52.45	372.17	7.67	-44.78
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN2CCCCC2=N1	REAL300017614602	0	39	-1.0	-59.37	319.78	5.06	-54.31
N#CC1=CC(Cl)=CC=C1CS(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614603	0	36	-1.0	-60.51	332.43	6.51	-54.00
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017614604	0	38	-1.0	-50.17	342.82	3.10	-47.07
COC1=CC(Br)=C(F)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614605	0	36	-1.0	-49.18	326.13	5.52	-43.66
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017614606	0	41	-1.0	-56.89	337.81	8.50	-48.39
CCC1=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C(C(=O)OC)O1	REAL300017614607	0	41	-1.0	-54.46	346.23	5.11	-49.35
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017614608	0	49	-1.0	-59.69	386.98	6.94	-52.75
COC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(C)=C1F	REAL300017614609	0	39	-1.0	-48.65	316.97	4.57	-44.08
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017614610	0	52	-1.0	-62.91	392.76	6.66	-56.25
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017614611	0	46	-1.0	-57.67	367.45	5.29	-52.38
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017614612	0	43	-1.0	-58.48	372.58	5.85	-52.63
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614613	0	40	-1.0	-46.58	340.07	6.28	-40.30
N#CC1(CS(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])CCCCC1	REAL300017614614	0	42	-1.0	-52.58	330.04	5.77	-46.81
CC1(CS(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])CCCCC1	REAL300017614615	0	44	-1.0	-50.70	324.86	6.35	-44.35
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017614616	0	41	-1.0	-53.48	332.96	6.34	-47.14
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017614617	0	35	-1.0	-48.88	313.18	3.65	-45.23
COC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1F	REAL300017614618	0	36	-1.0	-49.04	309.56	4.42	-44.62
COCCOC1=CC=C(F)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614619	0	43	-1.0	-61.27	349.81	5.39	-55.88
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614620	0	46	-1.0	-55.22	384.17	6.26	-48.96
CC(C)C1=CC=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614621	0	41	-1.0	-50.95	319.35	6.29	-44.66
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017614622	0	46	-1.0	-56.06	383.81	8.35	-47.71
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])=CC=C2O1	REAL300017614623	0	47	-1.0	-50.36	397.54	7.72	-42.64
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614624	0	44	-1.0	-59.05	358.82	6.80	-52.25
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017614625	0	32	-1.0	-43.46	303.80	5.61	-37.85
CC1=C(Cl)SC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614626	0	32	-1.0	-49.94	302.80	5.27	-44.67
COC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(F)=C1	REAL300017614627	0	36	-1.0	-56.22	306.21	4.28	-51.94
CC1=CC=C(C)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1[N+](=O)[O-]	REAL300017614628	0	40	-1.0	-67.97	327.42	7.95	-60.02
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017614629	0	38	-1.0	-53.64	335.21	6.79	-46.85
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017614630	0	42	-1.0	-48.43	356.51	7.39	-41.04
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614631	0	40	-1.0	-53.17	341.09	3.25	-49.92
CN(C)C1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614632	0	40	-1.0	-52.85	324.93	5.41	-47.44
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017614633	0	38	-1.0	-52.26	319.70	5.51	-46.75
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017614635	0	35	-1.0	-52.34	304.80	5.62	-46.72
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017614636	0	35	-1.0	-48.32	329.63	6.59	-41.73
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017614637	0	35	-1.0	-52.49	315.48	5.98	-46.51
CC1=CC(Br)=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614638	0	35	-1.0	-48.39	316.55	6.32	-42.07
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614639	0	43	-1.0	-62.06	352.38	4.00	-58.06
CSC1=CC=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614640	0	36	-1.0	-52.22	304.16	5.54	-46.68
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614641	0	43	-1.0	-67.21	356.88	4.46	-62.75
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017614642	0	44	-1.0	-57.15	368.27	4.76	-52.39
COC1=C(F)C=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017614643	0	38	-1.0	-51.74	337.34	5.87	-45.87
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017614644	0	42	-1.0	-53.80	363.39	4.26	-49.54
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017614645	0	43	-1.0	-55.41	372.75	6.86	-48.55
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(OC)=C1	REAL300017614646	0	42	-1.0	-54.22	353.83	5.54	-48.68
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614647	0	35	-1.0	-49.37	309.81	5.83	-43.54
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017614648	0	40	-1.0	-59.08	329.74	6.47	-52.61
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017614649	0	40	-1.0	-57.45	337.20	6.29	-51.16
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017614650	0	38	-1.0	-62.73	314.45	1.49	-61.24
CN1C(=O)N(C)C2=CC(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])=CC=C21	REAL300017614651	0	42	-1.0	-51.48	352.83	5.68	-45.80
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017614652	0	37	-1.0	-58.36	320.86	4.95	-53.41
COC1=CC(F)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(F)=C1	REAL300017614653	0	36	-1.0	-53.37	311.47	4.56	-48.81
CCOC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(C)=C1	REAL300017614654	0	42	-1.0	-50.33	333.59	5.44	-44.89
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614655	0	40	-1.0	-54.52	350.71	1.17	-53.35
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614656	0	41	-1.0	-58.65	338.23	6.54	-52.11
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017614657	0	36	-1.0	-51.95	308.80	5.10	-46.85
CSC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614658	0	36	-1.0	-50.93	314.41	6.04	-44.89
CCCOC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614659	0	44	-1.0	-50.21	372.36	7.40	-42.81
CCC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614660	0	42	-1.0	-55.68	350.57	4.73	-50.95
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017614661	0	38	-1.0	-54.47	337.52	6.57	-47.90
CCN(CC1=CC=CC=C1)S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614662	0	43	-1.0	-54.50	344.04	6.63	-47.87
CCN1C=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])N=C1C	REAL300017614663	0	38	-1.0	-55.71	319.54	4.82	-50.89
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017614664	0	31	-1.0	-44.07	293.36	3.61	-40.46
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017614665	0	38	-1.0	-54.73	313.84	4.66	-50.07
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL300017614666	0	37	-1.0	-51.91	305.07	4.89	-47.02
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017614667	0	44	-1.0	-54.82	367.56	6.99	-47.83
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017614668	0	32	-1.0	-58.69	283.03	5.03	-53.66
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017614669	0	32	-1.0	-52.45	298.02	5.61	-46.84
CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(F)(F)F	REAL300017614670	0	38	-1.0	-48.14	328.27	6.56	-41.58
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017614671	0	38	-1.0	-49.35	346.66	5.79	-43.56
CC1=NN(C)C2=NC=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=C12	REAL300017614672	0	40	-1.0	-50.16	340.15	4.78	-45.38
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017614673	0	35	-1.0	-55.93	324.26	6.42	-49.51
CC1=NOC2=NC=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=C12	REAL300017614674	0	36	-1.0	-48.69	313.59	2.03	-46.66
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017614675	0	41	-1.0	-53.81	355.76	7.85	-45.96
COCC1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614676	0	39	-1.0	-53.07	329.29	4.73	-48.34
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017614677	0	34	-1.0	-51.83	311.65	5.81	-46.02
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C(C(=O)OC)S1	REAL300017614678	0	41	-1.0	-54.02	362.83	5.44	-48.58
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614679	0	38	-1.0	-51.73	318.20	5.66	-46.07
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017614680	0	35	-1.0	-51.56	310.72	6.20	-45.36
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017614681	0	44	-1.0	-68.64	370.81	3.52	-65.12
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017614682	0	39	-1.0	-51.41	343.32	5.55	-45.86
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017614683	0	32	-1.0	-47.65	302.58	5.67	-41.98
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])=CN=C21	REAL300017614684	0	40	-1.0	-48.31	343.19	2.53	-45.78
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614685	0	37	-2.0	-113.58	316.19	5.80	-107.78
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017614686	0	34	-2.0	-95.25	318.81	6.05	-89.20
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614687	0	41	-2.0	-96.76	359.15	4.16	-92.60
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614688	0	42	-2.0	-102.09	358.92	6.72	-95.37
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614689	0	41	-2.0	-101.22	349.78	6.19	-95.03
COC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1CC(=O)[O-]	REAL300017614690	0	41	-2.0	-103.27	352.74	5.73	-97.54
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(=O)[O-]	REAL300017614691	0	40	-2.0	-127.58	330.92	6.35	-121.23
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614692	0	38	-2.0	-124.85	319.44	3.83	-121.02
COC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017614693	0	42	-2.0	-119.85	360.64	5.42	-114.43
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017614694	0	45	-2.0	-94.41	379.60	6.66	-87.75
CCOC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(=O)[O-]	REAL300017614695	0	41	-2.0	-126.44	351.44	6.59	-119.85
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1	REAL300017614696	0	31	-2.0	-109.90	307.48	4.89	-105.01
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017614697	0	31	-2.0	-118.01	293.39	4.37	-113.64
CC1=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C(C(=O)[O-])O1	REAL300017614698	0	34	-2.0	-96.73	301.28	4.58	-92.15
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017614699	0	40	-2.0	-122.25	344.47	5.37	-116.88
O=C([O-])CCCOC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1F	REAL300017614700	0	44	-2.0	-98.11	382.04	6.86	-91.25
O=C([O-])COC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1Cl	REAL300017614701	0	38	-2.0	-96.77	349.40	6.44	-90.33
CC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017614702	0	41	-2.0	-99.35	353.43	6.60	-92.75
CC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017614703	0	47	-2.0	-99.60	395.88	7.53	-92.07
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017614704	0	34	-2.0	-109.00	329.98	6.46	-102.54
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017614705	0	34	-2.0	-107.40	324.85	6.06	-101.34
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1	REAL300017614706	0	31	-2.0	-96.78	310.05	5.41	-91.37
CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017614707	0	40	-2.0	-104.49	329.44	6.39	-98.10
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614708	0	37	-2.0	-105.89	310.65	5.77	-100.12
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017614709	0	34	-2.0	-94.22	323.59	6.22	-88.00
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017614710	0	34	-2.0	-93.77	308.70	5.68	-88.09
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017614711	0	34	-2.0	-98.59	309.98	5.62	-92.97
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017614712	0	34	-2.0	-102.51	306.83	5.65	-96.86
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614713	0	37	-2.0	-116.60	326.30	6.17	-110.43
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017614714	0	34	-2.0	-111.11	323.02	6.14	-104.97
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017614715	0	34	-2.0	-108.05	320.67	6.05	-102.00
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1F	REAL300017614716	0	37	-2.0	-98.87	325.44	6.18	-92.69
CCOC(=O)C1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1F	REAL300017614717	0	41	-1.0	-53.18	355.04	6.66	-46.52
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017614718	0	40	-1.0	-58.59	339.15	5.72	-52.87
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017614719	0	32	-1.0	-48.46	287.69	5.11	-43.35
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614720	0	51	-1.0	-63.93	405.92	7.68	-56.25
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017614721	0	35	-1.0	-53.04	324.37	6.64	-46.40
N#CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(Cl)=C1	REAL300017614722	0	33	-1.0	-45.76	302.35	5.45	-40.31
CC(=O)NC1=CC(F)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1Cl	REAL300017614723	0	39	-1.0	-58.54	344.65	4.49	-54.05
CC1CC2=CC(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])=CC=C2O1	REAL300017614724	0	40	-1.0	-51.46	329.76	5.37	-46.09
COC1=CC(Cl)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1Cl	REAL300017614725	0	36	-1.0	-48.69	326.75	4.90	-43.79
CCC1=CC=CC(CC)=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614726	0	44	-1.0	-48.21	311.05	7.17	-41.04
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614727	0	44	-1.0	-55.44	354.35	3.32	-52.12
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CS1	REAL300017614728	0	35	-1.0	-58.39	320.59	4.46	-53.93
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614729	0	41	-1.0	-51.06	350.92	6.64	-44.42
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017614730	0	43	-1.0	-51.32	379.84	8.38	-42.94
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017614731	0	38	-1.0	-51.68	343.34	5.53	-46.15
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017614732	0	38	-1.0	-49.11	356.98	6.24	-42.87
COC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1C	REAL300017614733	0	41	-1.0	-49.07	331.95	5.74	-43.33
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017614734	0	34	-1.0	-45.71	323.35	6.34	-39.37
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614735	0	36	-1.0	-46.10	327.86	5.47	-40.63
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614736	0	44	-1.0	-50.62	351.72	5.57	-45.05
CCOC(=O)N1CCC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])CC1	REAL300017614737	0	46	-1.0	-58.35	366.32	5.05	-53.30
CC1=NC(C2=CC=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=C2)=CO1	REAL300017614738	0	41	-1.0	-58.01	349.58	3.83	-54.18
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017614739	0	31	-1.0	-46.64	299.84	3.81	-42.83
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017614740	0	35	-1.0	-56.84	303.99	5.40	-51.44
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017614741	0	35	-1.0	-50.35	300.26	3.68	-46.67
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017614742	0	40	-1.0	-52.22	326.31	5.39	-46.83
COC1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614743	0	36	-1.0	-51.23	310.75	4.35	-46.88
COC(=O)C1=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C2=CC=CC=C2S1	REAL300017614744	0	41	-1.0	-60.16	345.04	7.76	-52.40
COC(=O)CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614745	0	41	-1.0	-57.48	351.17	6.46	-51.02
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017614746	0	39	-1.0	-51.69	319.34	6.92	-44.77
CC1=CC=C(N2C=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=N2)C=C1	REAL300017614747	0	42	-1.0	-50.45	356.09	6.59	-43.86
O=C([O-])C[C@H]1CCCN1S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017614748	0	50	-1.0	-53.47	413.67	7.18	-46.29
O=C([O-])C[C@H]1CCCN1S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017614749	0	50	-1.0	-62.64	411.11	7.08	-55.56
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017614750	0	47	-1.0	-55.74	397.38	6.31	-49.43
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])S1	REAL300017614751	0	34	-1.0	-47.34	311.96	5.37	-41.97
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=C21	REAL300017614752	0	43	-1.0	-61.03	352.67	6.08	-54.95
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017614753	0	32	-1.0	-46.14	298.62	5.60	-40.54
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017614754	0	32	-1.0	-46.25	309.96	6.12	-40.13
COC1=CC(C)=CC(C)=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614755	0	42	-1.0	-56.21	332.82	6.56	-49.65
CC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1C#N	REAL300017614756	0	36	-1.0	-49.46	313.79	5.94	-43.52
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1F	REAL300017614757	0	38	-1.0	-55.44	333.44	5.70	-49.74
COC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614758	0	36	-1.0	-52.35	315.85	5.37	-46.98
COC1=CC=C(C)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614759	0	39	-1.0	-54.72	311.70	4.52	-50.20
N#CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1Br	REAL300017614760	0	33	-1.0	-46.89	314.33	5.95	-40.94
COC1=CC(C)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1Cl	REAL300017614761	0	39	-1.0	-53.32	327.80	5.05	-48.27
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])S1	REAL300017614762	0	38	-1.0	-48.32	352.32	5.70	-42.62
CC(=O)NC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1F	REAL300017614763	0	39	-1.0	-53.73	334.98	4.03	-49.70
COC1=CC(Cl)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1OC	REAL300017614764	0	40	-1.0	-49.62	340.29	4.27	-45.35
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017614765	0	36	-1.0	-52.84	319.60	4.66	-48.18
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017614766	0	35	-1.0	-45.96	318.16	6.10	-39.86
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C	REAL300017614767	0	43	-1.0	-55.78	365.33	2.12	-53.66
CCOC(=O)C1=CC2=CC(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])=CC=C2S1	REAL300017614768	0	44	-1.0	-49.57	387.23	7.79	-41.78
N#CCC1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614769	0	36	-1.0	-59.19	316.46	6.17	-53.02
COC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(Br)=C1	REAL300017614770	0	36	-1.0	-47.32	313.26	4.45	-42.87
CS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=N1	REAL300017614771	0	37	-1.0	-60.23	330.99	0.63	-59.60
CC1=CC2=C(C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-])OCO2	REAL300017614772	0	38	-1.0	-53.60	308.28	3.88	-49.72
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614773	0	38	-1.0	-49.38	319.14	6.18	-43.20
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017614774	0	32	-1.0	-45.02	298.36	5.58	-39.44
CC1=CC(F)=CC(C)=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614775	0	38	-1.0	-47.54	303.97	6.54	-41.00
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017614776	0	32	-1.0	-47.60	300.10	5.65	-41.95
COC1=CC2=C(C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-])OCC(=O)N2	REAL300017614777	0	42	-1.0	-54.37	349.82	2.09	-52.28
N#CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])S1	REAL300017614778	0	30	-1.0	-46.61	286.03	4.34	-42.27
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017614779	0	33	-1.0	-59.44	296.98	3.40	-56.04
COC1=CN=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614780	0	35	-1.0	-51.18	298.41	2.52	-48.66
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017614781	0	32	-1.0	-56.77	297.34	5.58	-51.19
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1OC	REAL300017614782	0	42	-1.0	-51.53	355.92	5.76	-45.77
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614783	0	36	-1.0	-59.34	325.09	2.34	-57.00
CCOC1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614784	0	39	-1.0	-49.94	323.97	4.97	-44.97
CC1(C)CC2=CC=CC(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])=C2O1	REAL300017614785	0	43	-1.0	-59.61	349.83	6.29	-53.32
N#CC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1C(F)(F)F	REAL300017614786	0	36	-1.0	-46.88	330.51	6.24	-40.64
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017614787	0	34	-2.0	-110.36	322.13	6.00	-104.36
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614788	0	38	-2.0	-102.47	327.36	5.40	-97.07
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017614789	0	35	-2.0	-120.45	311.10	3.66	-116.79
O=C([O-])C=CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614790	0	38	-2.0	-101.37	334.14	6.87	-94.50
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017614791	0	34	-2.0	-113.96	311.78	5.69	-108.27
O=C([O-])CCC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614792	0	40	-2.0	-98.32	346.25	7.16	-91.16
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017614793	0	34	-2.0	-98.30	305.13	5.55	-92.75
O=C([O-])CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614794	0	37	-2.0	-100.68	324.47	6.39	-94.29
COC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(=O)[O-]	REAL300017614795	0	38	-2.0	-125.78	329.58	5.68	-120.10
O=C([O-])COC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614796	0	38	-2.0	-98.49	333.75	5.86	-92.63
O=C([O-])COC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1F	REAL300017614797	0	38	-2.0	-97.91	339.59	5.96	-91.95
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017614798	0	34	-2.0	-99.08	305.13	5.56	-93.52
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017614799	0	34	-2.0	-98.98	314.80	6.01	-92.97
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614800	0	37	-2.0	-121.22	324.77	6.18	-115.04
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614801	0	42	-2.0	-99.09	366.42	6.99	-92.10
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017614802	0	34	-2.0	-93.65	311.41	5.61	-88.04
CC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017614803	0	40	-2.0	-127.66	337.99	6.46	-121.20
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017614804	0	36	-2.0	-91.45	330.49	6.28	-85.17
COC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017614805	0	38	-2.0	-103.13	337.33	5.69	-97.44
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017614806	0	34	-2.0	-98.17	318.53	6.11	-92.06
CC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017614807	0	37	-2.0	-98.61	326.27	5.94	-92.67
CC1=CC(F)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(=O)[O-]	REAL300017614808	0	37	-2.0	-98.38	321.26	6.09	-92.29
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1Cl	REAL300017614809	0	37	-2.0	-114.90	328.70	6.19	-108.71
CC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017614810	0	37	-2.0	-96.48	332.65	6.25	-90.23
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614811	0	37	-2.0	-96.40	322.18	6.15	-90.25
COC1=CC(Cl)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(=O)[O-]	REAL300017614812	0	38	-2.0	-120.17	337.21	5.68	-114.49
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017614813	0	38	-2.0	-98.24	343.98	5.92	-92.32
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017614814	0	36	-2.0	-99.76	323.01	7.13	-92.63
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017614815	0	31	-2.0	-97.39	294.31	4.48	-92.91
O=C([O-])CC1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614816	0	37	-2.0	-100.93	324.85	6.34	-94.59
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017614817	0	36	-2.0	-115.99	327.03	6.71	-109.28
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(C)=C1CC(=O)[O-]	REAL300017614818	0	46	-2.0	-97.86	360.83	8.18	-89.68
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017614819	0	36	-2.0	-124.48	319.52	7.19	-117.29
CC(C)(C)C1=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C(C(=O)[O-])S1	REAL300017614820	0	43	-2.0	-116.83	347.56	7.93	-108.90
CC1=C(Cl)C=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(=O)[O-]	REAL300017614821	0	37	-2.0	-95.02	336.43	6.64	-88.38
CC1=C(F)C=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(=O)[O-]	REAL300017614822	0	37	-2.0	-108.82	327.69	6.26	-102.56
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017614823	0	40	-2.0	-103.76	343.31	7.69	-96.07
N#CC1=C(Cl)C=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614824	0	33	-1.0	-46.82	301.57	5.22	-41.60
CC1=CC=C(C#N)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614825	0	36	-1.0	-54.33	304.41	5.55	-48.78
COC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(=O)N(C)C	REAL300017614826	0	46	-1.0	-53.52	372.33	5.26	-48.26
CC1CC2=CC(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])=CC(Cl)=C2O1	REAL300017614827	0	40	-1.0	-53.14	347.56	6.16	-46.98
CC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017614828	0	37	-1.0	-48.95	320.85	6.30	-42.65
CC1=CC=C(Br)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614829	0	35	-1.0	-48.41	304.79	5.79	-42.62
COC(=O)C1=COC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614830	0	35	-1.0	-60.47	311.20	4.62	-55.85
COC1=CC=CC=C1N1C=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=N1	REAL300017614831	0	43	-1.0	-58.48	361.56	5.81	-52.67
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017614832	0	34	-1.0	-52.88	305.23	4.22	-48.66
CC(=O)N(C)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614833	0	42	-1.0	-62.07	340.92	5.22	-56.85
COC1=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])SC=C1	REAL300017614834	0	33	-1.0	-55.70	296.61	3.18	-52.52
CC(=O)NC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1C	REAL300017614835	0	42	-1.0	-58.73	347.83	4.76	-53.97
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CCCC(F)(F)F	REAL300017614836	0	34	-1.0	-51.78	300.01	4.50	-47.28
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017614837	0	37	-1.0	-60.31	320.67	5.09	-55.22
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017614838	0	38	-1.0	-50.51	315.67	2.42	-48.09
CN1CCCC2=CC=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=C21	REAL300017614839	0	44	-1.0	-51.78	348.41	5.61	-46.17
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017614840	0	34	-1.0	-51.08	308.94	4.24	-46.84
CC1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614841	0	35	-1.0	-48.57	302.69	5.72	-42.85
COC1=CC=CC(OC)=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614842	0	40	-1.0	-58.43	327.87	5.51	-52.92
CC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CN=C1Cl	REAL300017614843	0	34	-1.0	-51.01	303.95	3.97	-47.04
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017614844	0	38	-1.0	-53.31	323.92	3.82	-49.49
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017614845	0	31	-1.0	-55.64	294.41	4.55	-51.09
CC(C)(C)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])S1	REAL300017614846	0	41	-1.0	-49.13	347.09	6.47	-42.66
CC1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1C#N	REAL300017614847	0	36	-1.0	-64.60	303.57	5.63	-58.97
COC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC(OC)=C1	REAL300017614848	0	40	-1.0	-54.29	333.11	3.62	-50.67
N#CC1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614849	0	33	-1.0	-50.41	302.52	5.47	-44.94
CN1C=NC2=CC(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])=CC=C21	REAL300017614850	0	38	-1.0	-55.64	322.11	6.39	-49.25
CC1=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C2=NC=CC=C2C=C1	REAL300017614851	0	40	-1.0	-63.35	323.38	6.67	-56.68
CCC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1CC	REAL300017614852	0	44	-1.0	-52.35	350.84	7.61	-44.74
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614853	0	40	-1.0	-46.93	325.82	7.12	-39.81
CC1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1Cl	REAL300017614854	0	35	-1.0	-48.79	300.31	5.62	-43.17
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C(C)O1	REAL300017614855	0	38	-1.0	-48.06	327.68	4.44	-43.62
CC1=C(C)SC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614856	0	35	-1.0	-53.08	307.88	5.42	-47.66
CC1=CC=CC(F)=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614857	0	35	-1.0	-51.92	289.23	5.80	-46.12
NC1=NC=C(Cl)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614858	0	33	-1.0	-48.48	292.14	2.60	-45.88
CCC1=NC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])S1	REAL300017614859	0	34	-1.0	-50.33	304.01	3.36	-46.97
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017614860	0	38	-1.0	-52.62	315.52	6.36	-46.26
COC(=O)C1=NSC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614861	0	34	-1.0	-48.33	301.05	3.12	-45.21
COC(=O)C1=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])SC=N1	REAL300017614862	0	34	-1.0	-53.12	291.62	3.80	-49.32
CC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC(C)=C1F	REAL300017614863	0	38	-1.0	-48.54	319.74	6.09	-42.45
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017614864	0	40	-1.0	-54.56	332.16	3.23	-51.33
O=C([O-])C[C@H]1CCCN1S(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017614865	0	43	-1.0	-50.63	336.34	2.79	-47.84
COC(=O)C1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CN1C	REAL300017614866	0	39	-1.0	-61.69	335.37	4.92	-56.77
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017614867	0	31	-1.0	-48.52	285.85	3.71	-44.81
CC1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1F	REAL300017614868	0	35	-1.0	-50.25	299.76	5.48	-44.77
CC(C)C(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614869	0	43	-1.0	-50.73	356.85	6.86	-43.87
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017614870	0	35	-1.0	-53.06	319.79	6.31	-46.75
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017614871	0	35	-1.0	-52.62	321.39	6.13	-46.49
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017614872	0	32	-1.0	-55.53	288.93	5.80	-49.73
CC1=CC(F)=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614873	0	35	-1.0	-48.42	301.66	5.78	-42.64
COC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CN=C1Cl	REAL300017614874	0	35	-1.0	-50.36	313.60	2.68	-47.68
N#CC1=CC=C(F)C(CS(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614875	0	36	-1.0	-56.17	323.90	6.18	-49.99
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=N1	REAL300017614876	0	37	-1.0	-51.83	324.95	3.84	-47.99
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017614877	0	31	-1.0	-50.62	290.09	4.35	-46.27
COCC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614878	0	39	-1.0	-52.82	329.29	4.74	-48.08
COC1=CC(C#N)=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614879	0	37	-1.0	-52.81	319.88	5.27	-47.54
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614880	0	38	-1.0	-54.28	345.35	6.22	-48.06
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017614881	0	35	-1.0	-50.60	312.91	2.55	-48.05
CCOC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=N1	REAL300017614882	0	38	-1.0	-51.06	323.25	2.63	-48.43
CS(=O)(=O)CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614883	0	41	-1.0	-64.74	359.25	3.21	-61.53
CC(=O)NC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1F	REAL300017614884	0	39	-1.0	-55.00	335.11	4.02	-50.98
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=C21	REAL300017614885	0	46	-1.0	-61.46	365.46	6.59	-54.87
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017614886	0	35	-1.0	-56.38	299.10	3.65	-52.73
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614887	0	38	-1.0	-48.14	321.44	6.25	-41.89
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614888	0	42	-1.0	-59.99	359.83	2.38	-57.61
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=C2CC1	REAL300017614889	0	49	-1.0	-55.28	385.53	6.68	-48.60
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(F)(F)F	REAL300017614890	0	41	-1.0	-49.14	359.04	6.47	-42.67
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614891	0	41	-1.0	-49.01	341.56	6.97	-42.04
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CSC2=CC=CC=C21	REAL300017614892	0	35	-1.0	-53.02	305.18	6.21	-46.81
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017614893	0	35	-1.0	-53.66	312.05	6.81	-46.85
COCCNC(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614894	0	46	-1.0	-67.25	384.14	2.97	-64.28
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614895	0	45	-1.0	-55.68	375.64	6.44	-49.24
CCOC(=O)C1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1C	REAL300017614896	0	44	-1.0	-49.91	366.28	7.11	-42.80
CCOC(=O)CC1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614897	0	44	-1.0	-57.62	373.03	7.36	-50.26
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1OC	REAL300017614898	0	43	-1.0	-51.22	367.87	4.55	-46.67
CCOC(=O)C1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C(F)C=C1C	REAL300017614899	0	44	-1.0	-52.62	369.36	7.11	-45.51
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017614900	0	38	-1.0	-52.29	337.02	6.86	-45.43
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614901	0	41	-1.0	-55.17	353.32	6.56	-48.61
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017614902	0	42	-1.0	-52.62	348.42	8.43	-44.19
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614903	0	46	-1.0	-54.41	393.37	2.80	-51.61
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=CC=CC=C1Br	REAL300017614904	0	35	-1.0	-51.33	313.94	6.33	-45.00
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CN1C	REAL300017614905	0	44	-1.0	-58.75	376.24	6.23	-52.52
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017614906	0	36	-1.0	-54.51	321.58	5.91	-48.60
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017614907	0	35	-1.0	-51.11	308.39	5.94	-45.17
CC1=NC(Cl)=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614908	0	34	-1.0	-46.93	294.47	3.81	-43.12
CC1=NC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C(Br)N1C	REAL300017614909	0	35	-1.0	-54.26	319.08	4.30	-49.96
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017614910	0	33	-1.0	-46.89	297.48	3.87	-43.02
COC(=O)C(C)(C)CS(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614911	0	40	-1.0	-50.70	323.95	4.78	-45.92
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614912	0	45	-1.0	-56.64	367.63	5.86	-50.78
COC(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(F)=C1	REAL300017614913	0	38	-1.0	-56.31	331.45	5.65	-50.66
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614914	0	43	-1.0	-56.20	368.07	4.45	-51.75
CC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(=O)OC(C)C	REAL300017614915	0	47	-1.0	-50.02	386.52	7.83	-42.19
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1	REAL300017614916	0	44	-1.0	-56.80	377.88	4.23	-52.57
COC(=O)C1(CS(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])CCCC1	REAL300017614917	0	44	-1.0	-51.11	346.20	6.03	-45.08
COCC1=CC(Cl)=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614918	0	39	-1.0	-51.93	345.63	5.27	-46.66
CC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1C(F)(F)F	REAL300017614919	0	38	-1.0	-48.45	328.27	6.56	-41.89
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017614920	0	43	-1.0	-51.24	379.84	8.37	-42.87
COC(=O)CC1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614921	0	41	-1.0	-57.91	351.17	6.45	-51.46
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC12CCC(CC1)C2	REAL300017614922	0	42	-1.0	-52.03	321.93	6.47	-45.56
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CCC1=CC=CC=C1Br	REAL300017614923	0	38	-1.0	-49.60	336.46	6.80	-42.80
COC(=O)C1(CS(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])CCC1	REAL300017614924	0	41	-1.0	-57.73	336.25	5.43	-52.30
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017614925	0	32	-1.0	-52.41	296.75	5.86	-46.55
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614926	0	45	-1.0	-52.65	383.68	5.42	-47.23
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614927	0	48	-1.0	-51.80	405.56	6.35	-45.45
COC(=O)C1(CS(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])CCCCC1	REAL300017614928	0	47	-1.0	-52.58	355.58	6.97	-45.61
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614929	0	40	-1.0	-58.92	344.70	5.98	-52.94
CN1C=C([N+](=O)[O-])C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=N1	REAL300017614930	0	34	-1.0	-55.95	303.15	3.88	-52.07
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CNC2=CC=CC=C21	REAL300017614931	0	36	-1.0	-58.83	303.67	4.87	-53.96
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-])=C2	REAL300017614932	0	45	-1.0	-53.25	372.38	8.60	-44.65
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017614933	0	35	-1.0	-55.53	328.85	6.77	-48.76
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017614934	0	35	-1.0	-56.63	319.73	6.37	-50.26
COC1=CC=C(Br)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1F	REAL300017614935	0	36	-1.0	-53.43	318.80	5.09	-48.34
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614936	0	42	-1.0	-53.67	348.44	7.36	-46.31
CC(C)(CCS(=O)(=O)N1CCC[C@@H]1CC(=O)[O-])C1CC1	REAL300017614937	0	44	-1.0	-52.47	338.14	6.47	-46.00
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017614938	0	36	-1.0	-51.82	320.38	6.63	-45.19
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CCCC1=CC=CC=C1	REAL300017614939	0	41	-1.0	-51.88	341.78	7.13	-44.75
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017614940	0	34	-2.0	-93.00	315.82	5.63	-87.37
CC1=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C(C(N)=O)O1	REAL300017614941	0	36	-1.0	-50.16	309.38	0.50	-49.66
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1OC	REAL300017614942	0	45	-2.0	-107.14	377.87	6.24	-100.90
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614943	0	38	-2.0	-98.69	327.48	5.44	-93.25
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017614944	0	34	-2.0	-101.06	305.94	5.36	-95.70
CCCC1=CC=CC=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614945	0	41	-1.0	-51.59	327.77	7.29	-44.30
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017614946	0	41	-1.0	-53.32	335.70	5.75	-47.57
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CSC=C1C(F)F	REAL300017614947	0	32	-1.0	-46.69	284.88	4.53	-42.16
O=C([O-])C[C@H]1CCCN1S(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017614948	0	38	-1.0	-53.22	326.70	6.42	-46.80
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614949	0	48	-1.0	-49.88	387.94	7.79	-42.09
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017614950	0	37	-1.0	-51.29	305.14	4.94	-46.35
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])=CC=C21	REAL300017614951	0	52	-1.0	-58.44	400.57	7.45	-50.99
COC(=O)C1=CN(C)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614952	0	39	-1.0	-60.49	332.94	5.12	-55.37
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=C21	REAL300017614953	0	46	-1.0	-52.05	369.39	5.13	-46.92
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017614954	0	47	-1.0	-60.69	384.52	7.71	-52.98
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=C21	REAL300017614955	0	46	-1.0	-73.20	374.66	6.99	-66.21
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017614956	0	39	-1.0	-53.92	323.69	4.73	-49.19
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=NN1C1CCC1	REAL300017614957	0	39	-1.0	-49.19	318.09	4.44	-44.75
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017614958	0	42	-1.0	-49.82	337.45	5.57	-44.25
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017614959	0	36	-3.0	-175.90	331.01	6.13	-169.77
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1	REAL300017614960	0	38	-2.0	-101.99	327.08	4.59	-97.40
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017614961	0	34	-3.0	-183.81	305.48	4.23	-179.58
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017614961	1	35	-2.0	-120.03	308.18	3.24	-116.79
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017614962	0	33	-2.0	-109.32	298.91	3.71	-105.61
CC1=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(C(=O)[O-])=NN1	REAL300017614963	0	34	-2.0	-134.85	293.70	3.20	-131.65
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614964	0	37	-2.0	-123.45	314.63	5.79	-117.66
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017614965	0	31	-2.0	-104.40	301.52	4.27	-100.13
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017614966	0	38	-1.0	-51.68	340.76	5.69	-45.99
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017614967	0	38	-1.0	-54.48	324.54	2.29	-52.19
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=C(Br)C=CO1	REAL300017614968	0	29	-1.0	-50.24	278.26	3.57	-46.67
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN=C2CCCCN12	REAL300017614969	0	39	-1.0	-54.79	315.82	4.85	-49.94
COC1=C(F)C=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1F	REAL300017614970	0	36	-1.0	-48.21	318.47	4.32	-43.89
COC1=CC(F)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1F	REAL300017614971	0	36	-1.0	-51.92	312.41	4.35	-47.57
CCCCCOC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(C)C	REAL300017614972	0	57	-1.0	-49.93	448.29	9.66	-40.27
COC1=CC(C(C)C)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C	REAL300017614973	0	48	-1.0	-52.10	369.12	6.35	-45.75
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614974	0	42	-1.0	-54.07	345.87	6.50	-47.57
CCOCCOC1=CC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C=C1C(C)C	REAL300017614975	0	55	-1.0	-54.51	439.26	7.52	-46.99
CC1=CSC(C)=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614976	0	35	-1.0	-47.52	292.78	5.57	-41.95
CC1CC2=CC=CC(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])=C2O1	REAL300017614977	0	40	-1.0	-58.56	329.31	5.65	-52.91
CC(C)(C)C1=NC=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])S1	REAL300017614978	0	40	-1.0	-50.53	342.68	4.44	-46.09
N#CC1(C2=CC=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=C2)CC1	REAL300017614979	0	40	-1.0	-52.45	342.06	7.25	-45.20
COC1=C(F)C=CC(F)=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614980	0	36	-1.0	-52.88	308.61	5.36	-47.52
CC1=C(Br)C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C(C)S1	REAL300017614981	0	35	-1.0	-52.57	316.15	6.35	-46.22
CC1=CC(Cl)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(Br)=C1	REAL300017614982	0	35	-1.0	-52.48	319.03	7.01	-45.47
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=C21	REAL300017614983	0	49	-1.0	-68.91	381.73	6.98	-61.93
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017614984	0	38	-1.0	-53.61	324.64	5.52	-48.09
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N3CCC[C@@H]3CC(=O)[O-])C=C21	REAL300017614985	0	46	-1.0	-61.00	373.66	6.63	-54.37
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CSC=C1Cl	REAL300017614986	0	29	-1.0	-46.16	275.41	4.02	-42.14
CN1N=C(Br)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614987	0	32	-1.0	-48.46	293.62	3.06	-45.40
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017614988	0	34	-1.0	-47.52	307.72	4.21	-43.31
CC1=NN2C=CC=NC2=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614989	0	37	-1.0	-62.74	313.64	4.52	-58.22
O=C([O-])C[C@H]1CCCN1S(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1	REAL300017614990	0	41	-1.0	-51.09	319.50	4.97	-46.12
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CNC2=CC(Br)=CC=C12	REAL300017614991	0	36	-1.0	-56.56	324.95	5.48	-51.08
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC2=NON=C2C=C1	REAL300017614992	0	33	-1.0	-50.03	288.72	3.83	-46.20
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017614993	0	35	-1.0	-50.31	312.30	6.23	-44.08
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017614994	0	36	-1.0	-53.85	324.98	5.47	-48.38
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017614995	0	35	-1.0	-63.44	316.51	4.66	-58.78
CN1N=C(C2CC2)C=C1S(=O)(=O)N1CCC[C@@H]1CC(=O)[O-]	REAL300017614996	0	39	-1.0	-50.23	323.71	4.65	-45.58
CC1=CC(C)=C(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])C(C)=C1F	REAL300017614997	0	41	-1.0	-47.86	322.76	7.16	-40.70
COC1=CC=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=C1OC	REAL300017614998	0	40	-1.0	-52.02	327.39	4.87	-47.15
O=C([O-])C[C@H]1CCCN1S(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017614999	0	41	-1.0	-55.94	342.54	2.24	-53.70
N#CC1=CC(S(=O)(=O)N2CCC[C@@H]2CC(=O)[O-])=CC=C1Br	REAL300017615000	0	33	-1.0	-46.67	314.36	5.95	-40.72
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(C)C(F)=C1	REAL300017615547	0	37	-1.0	-57.09	308.16	5.51	-51.58
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=C(C)C([N+](=O)[O-])=C1	REAL300017615548	0	36	-1.0	-49.11	319.39	5.70	-43.41
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(F)C(C(=O)OC)=C1	REAL300017615549	0	37	-1.0	-50.49	323.69	4.72	-45.77
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017615550	0	43	-1.0	-56.06	342.08	5.40	-50.66
CC[C@H](CC(=O)[O-])NS(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017615551	0	49	-1.0	-38.55	333.70	5.58	-32.97
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=CC=C(C)N=C21	REAL300017615552	0	39	-1.0	-64.83	309.29	5.73	-59.10
CC[C@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017615553	0	39	-1.0	-62.05	321.88	6.02	-56.03
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017615554	0	42	-1.0	-55.41	335.26	2.40	-53.01
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1OCCCOC	REAL300017615555	0	45	-1.0	-42.46	380.73	5.24	-37.22
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017615556	0	32	-1.0	-51.40	294.09	4.76	-46.64
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017615556	1	31	-2.0	-110.89	312.95	4.35	-106.54
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL300017615557	0	34	-1.0	-51.81	293.18	5.09	-46.72
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017615558	0	37	-1.0	-59.85	306.14	4.95	-54.90
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C2=NC(C)=CS2)C=C1	REAL300017615559	0	40	-1.0	-53.97	343.98	5.45	-48.52
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F	REAL300017615560	0	37	-1.0	-58.29	323.48	4.98	-53.31
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F	REAL300017615560	1	36	-2.0	-129.89	338.09	4.89	-125.00
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1F	REAL300017615561	0	40	-1.0	-59.22	328.65	5.12	-54.10
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(Br)=C1C	REAL300017615562	0	37	-1.0	-56.51	316.02	5.87	-50.64
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017615563	0	34	-1.0	-55.82	301.82	5.31	-50.51
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017615564	0	31	-1.0	-50.04	296.10	5.10	-44.94
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC(C(N)=O)=C1	REAL300017615565	0	38	-1.0	-61.59	313.99	1.42	-60.17
CCCCCCCCOC1=CC=C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])C=C1	REAL300017615566	0	56	-1.0	-53.38	438.39	8.91	-44.47
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(C)(C)C(=O)OC)C=C1	REAL300017615567	0	46	-1.0	-56.42	367.58	6.33	-50.09
CCCOC1=CC=C(Br)C=C1S(=O)(=O)N[C@H](CC)CC(=O)[O-]	REAL300017615568	0	41	-1.0	-40.92	351.62	6.28	-34.64
CC[C@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017615569	0	37	-1.0	-55.96	309.02	5.67	-50.29
CC[C@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1F	REAL300017615570	0	37	-1.0	-59.31	308.79	5.60	-53.71
CC[C@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017615571	0	37	-1.0	-58.12	315.91	5.93	-52.19
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=C(F)C=C1OC	REAL300017615572	0	35	-1.0	-38.93	313.99	4.60	-34.33
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1OC)CCCNC2=O	REAL300017615573	0	46	-1.0	-46.12	363.08	3.10	-43.02
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(CCN(C(C)=O)C2)S1	REAL300017615574	0	42	-1.0	-59.74	347.71	4.50	-55.24
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C2=CC(C#N)=CC=C2S1	REAL300017615575	0	38	-1.0	-56.17	332.73	6.62	-49.55
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(N)=O)=C(Br)C=C1F	REAL300017615576	0	35	-1.0	-53.87	304.63	1.27	-52.60
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(C(N)=O)=C(Br)C=C1F	REAL300017615576	1	34	-2.0	-118.25	319.24	1.19	-117.06
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017615577	0	34	-1.0	-54.98	305.05	5.42	-49.56
CCC(C)OC1=CC=CC(S(=O)(=O)N[C@H](CC)CC(=O)[O-])=C1	REAL300017615578	0	44	-1.0	-54.08	347.21	5.67	-48.41
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC(C)CC(F)(F)F	REAL300017615579	0	36	-1.0	-58.97	293.08	4.30	-54.67
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017615580	0	38	-1.0	-48.32	322.43	5.74	-42.58
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C2=NC(C)=CO2)=CC=C1C	REAL300017615581	0	43	-1.0	-43.55	351.25	3.69	-39.86
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C=C1OC	REAL300017615582	0	35	-1.0	-41.16	293.38	4.01	-37.15
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(C(=O)OC)O1	REAL300017615583	0	37	-1.0	-54.29	315.98	3.56	-50.73
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(C)=C(C(=O)OC)O1	REAL300017615583	1	36	-2.0	-121.05	320.42	3.09	-117.96
CCC1=NC(S(=O)(=O)N[C@H](CC)CC(=O)[O-])=CN1CC1CC1	REAL300017615584	0	44	-1.0	-60.05	351.76	7.25	-52.80
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CN(C(C)=O)CC2=C1	REAL300017615585	0	42	-1.0	-62.93	341.63	4.49	-58.44
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017615586	0	34	-1.0	-53.08	296.97	3.51	-49.57
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017615587	0	34	-1.0	-64.87	306.68	3.73	-61.14
CCCOC1=CC=C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])C=C1C(C)C	REAL300017615588	0	50	-1.0	-54.31	388.99	7.00	-47.31
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C([N+](=O)[O-])=C1C	REAL300017615589	0	39	-1.0	-45.52	320.14	5.97	-39.55
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C2CC2)C=NN1C	REAL300017615590	0	38	-1.0	-51.28	302.94	4.06	-47.22
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017615591	0	44	-1.0	-51.89	357.46	6.32	-45.57
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017615592	0	45	-1.0	-53.75	375.20	7.35	-46.40
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC(OC)C1=CC=C(F)C=C1	REAL300017615593	0	41	-1.0	-56.10	334.89	5.05	-51.05
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017615594	0	43	-1.0	-56.27	341.88	5.38	-50.89
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NC(=O)OC)C(Cl)=C1	REAL300017615595	0	39	-1.0	-54.01	336.52	2.75	-51.26
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C(C(=O)OC)C=CC=C12	REAL300017615596	0	43	-1.0	-44.87	349.61	6.52	-38.35
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NC(=O)OC)C(C)=C1	REAL300017615597	0	42	-1.0	-55.96	340.26	3.00	-52.96
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1(C(F)F)CCCC1	REAL300017615598	0	40	-1.0	-55.73	305.75	5.32	-50.41
CCOC1(CS(=O)(=O)N[C@H](CC)CC(=O)[O-])CCOCC1	REAL300017615599	0	45	-1.0	-59.49	335.36	2.82	-56.67
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F	REAL300017615600	0	37	-1.0	-58.22	313.16	4.53	-53.69
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F	REAL300017615600	1	36	-2.0	-128.94	327.77	4.45	-124.49
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1Cl)N(C(C)=O)CC2	REAL300017615601	0	42	-1.0	-56.26	350.65	5.33	-50.93
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(F)(F)F)=NN1C	REAL300017615602	0	34	-1.0	-48.46	299.62	2.91	-45.55
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017615603	0	42	-1.0	-56.86	358.36	8.07	-48.79
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(Br)C=C1C	REAL300017615604	0	34	-1.0	-36.35	300.20	5.24	-31.11
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C)=C1Br	REAL300017615605	0	34	-1.0	-41.00	292.79	5.00	-36.00
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1C(=O)OC	REAL300017615606	0	37	-1.0	-49.79	314.78	5.17	-44.62
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017615607	0	39	-1.0	-53.10	316.41	1.62	-51.48
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC(OC)=C1	REAL300017615608	0	35	-1.0	-53.30	308.54	3.92	-49.38
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(OC)=C1	REAL300017615609	0	37	-1.0	-50.94	313.14	4.71	-46.23
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C	REAL300017615610	0	37	-1.0	-36.72	310.34	5.41	-31.31
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CCOC)N=C1	REAL300017615611	0	38	-1.0	-55.10	317.68	1.45	-53.65
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)N(CC2CC2)N=C1C	REAL300017615612	0	44	-1.0	-55.15	345.91	5.07	-50.08
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017615613	0	38	-1.0	-57.47	322.41	4.52	-52.95
CCCCCCCCN1N=C(C)C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])=C1C	REAL300017615614	0	58	-1.0	-52.59	442.29	8.19	-44.40
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(=O)(=O)C(C)C)C(F)=C1	REAL300017615615	0	45	-1.0	-56.03	378.38	2.40	-53.63
CC[C@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017615616	0	39	-1.0	-58.08	330.83	6.27	-51.81
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017615617	0	31	-1.0	-51.39	284.73	4.63	-46.76
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017615618	0	34	-1.0	-55.71	293.11	4.90	-50.81
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017615619	0	38	-1.0	-67.30	322.70	1.84	-65.46
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)OC(=O)N2CC	REAL300017615620	0	40	-1.0	-58.50	333.64	4.94	-53.56
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(Br)=C1C	REAL300017615621	0	34	-1.0	-39.66	291.37	5.11	-34.55
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1COC	REAL300017615622	0	38	-1.0	-42.30	303.98	3.74	-38.56
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C(OC)=C1	REAL300017615623	0	35	-1.0	-51.61	307.99	3.95	-47.66
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1	REAL300017615624	0	34	-1.0	-56.98	314.98	0.94	-56.04
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017615625	0	34	-1.0	-58.66	301.88	2.91	-55.75
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1	REAL300017615626	0	42	-1.0	-54.36	335.50	5.22	-49.14
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1	REAL300017615627	0	39	-1.0	-57.65	336.85	0.75	-56.90
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CCNS(=O)(=O)CC)S1	REAL300017615628	0	45	-1.0	-61.90	392.65	1.67	-60.23
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(=O)(=O)CC)C=C1OC	REAL300017615629	0	46	-1.0	-46.01	385.06	1.53	-44.48
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CCNC(=O)C(C)(C)C)S1	REAL300017615630	0	50	-1.0	-63.36	412.18	5.02	-58.34
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])C=C1F	REAL300017615631	0	45	-1.0	-56.40	379.82	2.44	-53.96
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCCC1	REAL300017615632	0	46	-1.0	-64.24	368.54	4.31	-59.93
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(=O)(=O)CC)C(F)=C1	REAL300017615633	0	42	-1.0	-56.61	358.32	1.65	-54.96
CCC(=O)NCC1=CC(S(=O)(=O)N[C@H](CC)CC(=O)[O-])=CC=C1OC	REAL300017615634	0	48	-1.0	-59.99	388.52	3.13	-56.86
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=CC=C1Br	REAL300017615635	0	35	-1.0	-40.73	303.97	3.72	-37.01
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017615636	0	46	-1.0	-57.24	371.49	4.43	-52.81
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(S(=O)(=O)CC)=C1	REAL300017615637	0	40	-1.0	-59.18	340.23	2.39	-56.79
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017615638	0	33	-1.0	-51.02	306.70	3.93	-47.09
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C(C(C)=O)=C1	REAL300017615639	0	36	-1.0	-50.80	315.62	5.02	-45.78
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(C)=O)=CC=C1Cl	REAL300017615640	0	36	-1.0	-43.56	311.87	4.67	-38.89
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC(C#N)=C1	REAL300017615641	0	32	-1.0	-50.96	300.19	4.97	-45.99
CCOC1=CC=C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])C=C1Br	REAL300017615642	0	38	-1.0	-54.70	329.49	4.86	-49.84
CC[C@H](CC(=O)[O-])NS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017615643	0	45	-1.0	-61.14	375.22	3.50	-57.64
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017615644	0	34	-1.0	-60.42	292.16	4.89	-55.53
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])=C1	REAL300017615645	0	44	-1.0	-39.96	364.55	5.45	-34.51
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=C(F)C=C1Br	REAL300017615646	0	31	-1.0	-48.91	287.44	5.29	-43.62
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=C(F)C=C1Br	REAL300017615646	1	30	-2.0	-112.63	296.12	5.24	-107.39
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(OC)C(C)=C1	REAL300017615647	0	41	-1.0	-53.64	331.31	4.87	-48.77
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCC(C)C)C=C1	REAL300017615648	0	47	-1.0	-53.29	369.97	6.30	-46.99
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017615649	0	45	-1.0	-53.91	351.78	6.17	-47.74
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(C)C)C=C1	REAL300017615650	0	44	-1.0	-53.54	351.00	5.70	-47.84
CCCOC1=CC=C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])C=C1	REAL300017615651	0	41	-1.0	-53.58	330.90	5.00	-48.58
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C(Cl)=C1	REAL300017615652	0	35	-1.0	-52.81	303.25	3.84	-48.97
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017615653	0	35	-1.0	-54.08	313.01	4.10	-49.98
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL300017615654	0	38	-1.0	-54.39	307.20	4.01	-50.38
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(C)C)C(C)=C1	REAL300017615655	0	44	-1.0	-53.95	346.54	5.59	-48.36
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C=C1C	REAL300017615656	0	38	-1.0	-42.02	301.16	3.71	-38.31
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCOC)C=C1	REAL300017615657	0	42	-1.0	-55.90	343.03	3.47	-52.43
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCOC)C(C)=C1	REAL300017615658	0	45	-1.0	-55.98	362.76	4.23	-51.75
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N[C@H](CC)CC(=O)[O-])=C1	REAL300017615659	0	42	-1.0	-60.90	348.81	3.64	-57.26
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017615660	0	46	-1.0	-56.45	363.78	3.49	-52.96
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL300017615661	0	41	-1.0	-61.25	328.02	3.81	-57.44
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C=C1Br	REAL300017615662	0	34	-1.0	-41.05	295.92	5.09	-35.96
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl	REAL300017615663	0	37	-1.0	-44.05	332.17	1.79	-42.26
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1C(=O)OC	REAL300017615664	0	37	-1.0	-41.74	318.06	5.67	-36.07
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL300017615665	0	32	-1.0	-50.36	293.93	4.80	-45.56
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C=C1C	REAL300017615666	0	34	-1.0	-37.81	292.96	5.03	-32.78
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C([N+](=O)[O-])C=CC(C)=C1C	REAL300017615667	0	39	-1.0	-60.20	313.76	6.88	-53.32
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1Cl	REAL300017615668	0	37	-1.0	-40.83	326.18	4.93	-35.90
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1C	REAL300017615669	0	40	-1.0	-43.59	332.39	1.93	-41.66
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F	REAL300017615670	0	35	-1.0	-38.90	300.80	5.47	-33.43
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(C#N)=C1	REAL300017615671	0	32	-1.0	-53.30	293.95	4.77	-48.53
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)N(CC)CC)C=C1	REAL300017615672	0	47	-1.0	-55.75	363.93	5.52	-50.23
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017615673	0	43	-1.0	-56.15	367.07	1.83	-54.32
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(S(=O)(=O)NC)C=C1	REAL300017615674	0	39	-1.0	-56.71	334.67	0.15	-56.56
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CCNC(C)=O)S1	REAL300017615675	0	41	-1.0	-63.96	353.15	2.98	-60.98
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)OC)O1	REAL300017615676	0	34	-1.0	-54.27	298.10	2.98	-51.29
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(C(=O)OC)O1	REAL300017615676	1	33	-2.0	-119.64	302.53	2.51	-117.13
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017615677	0	32	-2.0	-141.97	286.38	5.66	-136.31
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017615677	1	33	-1.0	-64.90	283.92	5.70	-59.20
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017615678	0	34	-1.0	-55.46	315.00	5.83	-49.63
CCOC(=O)C1=C(C)C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])=C(C)N1	REAL300017615679	0	44	-1.0	-57.68	351.04	4.40	-53.28
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017615680	0	31	-1.0	-56.49	272.43	4.67	-51.82
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017615680	1	30	-2.0	-129.17	282.41	4.67	-124.50
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C2=CSC(C)=N2)S1	REAL300017615681	0	37	-1.0	-54.98	336.46	4.59	-50.39
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017615682	0	51	-1.0	-53.30	392.62	7.60	-45.70
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017615683	0	41	-1.0	-58.98	355.32	3.55	-55.43
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1C	REAL300017615684	0	40	-1.0	-40.90	326.32	5.06	-35.84
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017615685	0	33	-1.0	-44.22	292.09	5.63	-38.59
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=C(OC)C=C1F	REAL300017615686	0	39	-1.0	-56.61	312.34	3.07	-53.54
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=C(OC)C=C1C	REAL300017615687	0	42	-1.0	-42.45	330.30	3.62	-38.83
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017615688	0	32	-2.0	-123.96	310.03	6.89	-117.07
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017615688	1	33	-1.0	-53.14	306.25	6.63	-46.51
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC2=CC=CN=C21	REAL300017615689	0	39	-1.0	-63.40	308.52	5.79	-57.61
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017615690	0	34	-1.0	-58.12	298.26	5.09	-53.03
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL300017615691	0	36	-1.0	-56.07	300.63	0.08	-55.99
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C=C1C	REAL300017615692	0	34	-1.0	-37.84	288.39	4.93	-32.91
CCOC(=O)C1CCCN1S(=O)(=O)N[C@H](CC)CC(=O)[O-]	REAL300017615693	0	42	-1.0	-65.33	325.29	5.09	-60.24
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)C(C(=O)NC)=C1	REAL300017615694	0	39	-1.0	-56.09	322.57	1.57	-54.52
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=C(OC)C=C1C	REAL300017615695	0	41	-1.0	-52.55	310.88	4.59	-47.96
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017615696	0	39	-1.0	-41.01	331.25	3.46	-37.55
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(C(=O)OC)C=C1	REAL300017615697	0	40	-1.0	-59.89	336.54	5.47	-54.42
CC[C@H](CC(=O)[O-])NS(=O)(=O)N1CCC(C(=O)OC)CC1	REAL300017615698	0	42	-1.0	-44.23	315.81	3.50	-40.73
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017615699	0	42	-1.0	-56.89	333.55	4.09	-52.80
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(C(=O)OC)=C1	REAL300017615700	0	40	-1.0	-64.49	336.20	5.44	-59.05
CCOC(=O)C1=CC=C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])O1	REAL300017615701	0	37	-1.0	-54.23	319.97	3.91	-50.32
CCOC(=O)C1=CC=C(S(=O)(=O)[N-][C@H](CC)CC(=O)[O-])O1	REAL300017615701	1	36	-2.0	-120.27	324.39	3.43	-116.84
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCC(=O)OC)C=C1	REAL300017615702	0	44	-1.0	-57.71	364.85	5.05	-52.66
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(OC)C=C1C	REAL300017615703	0	41	-1.0	-41.12	321.22	4.45	-36.67
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017615704	0	35	-1.0	-58.90	296.70	4.39	-54.51
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017615705	0	34	-1.0	-57.20	291.50	5.91	-51.29
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017615705	1	33	-2.0	-126.20	299.43	5.68	-120.52
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017615706	0	33	-1.0	-44.11	296.65	5.72	-38.39
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017615706	1	32	-2.0	-126.55	295.88	5.86	-120.69
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=CC=C1[N+](=O)[O-]	REAL300017615707	0	36	-1.0	-60.18	288.28	5.96	-54.22
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017615708	0	33	-1.0	-38.10	302.68	5.10	-33.00
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Br)C=CS1	REAL300017615709	0	28	-1.0	-40.65	261.25	3.22	-37.43
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Br)C=CS1	REAL300017615709	1	27	-2.0	-120.50	275.29	3.29	-117.21
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017615710	0	35	-1.0	-42.77	294.69	4.01	-38.76
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=CC2=NC=CC=C21	REAL300017615711	0	39	-1.0	-54.21	300.97	4.99	-49.22
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017615712	0	33	-1.0	-57.12	293.10	3.43	-53.69
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017615713	0	39	-1.0	-58.77	313.44	3.05	-55.72
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017615714	0	30	-1.0	-50.09	276.31	2.91	-47.18
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017615714	1	29	-2.0	-113.69	292.62	3.03	-110.66
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017615715	0	33	-1.0	-52.39	281.81	4.53	-47.86
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017615716	0	33	-1.0	-50.09	302.03	5.09	-45.00
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N[C@H](CC)CC(=O)[O-]	REAL300017615717	0	40	-1.0	-63.29	335.52	3.33	-59.96
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC)N=C1[N+](=O)[O-]	REAL300017615718	0	36	-1.0	-52.99	308.73	4.11	-48.88
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CN(CC)N=C1[N+](=O)[O-]	REAL300017615718	1	35	-2.0	-132.06	311.53	4.64	-127.42
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017615719	0	33	-1.0	-49.38	289.47	5.28	-44.10
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017615719	1	32	-2.0	-136.18	294.78	5.24	-130.94
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017615720	0	33	-1.0	-51.52	292.70	4.71	-46.81
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017615721	0	38	-1.0	-54.84	328.97	4.67	-50.17
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017615722	0	33	-1.0	-42.62	297.12	5.84	-36.78
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017615722	1	32	-2.0	-125.00	311.92	5.69	-119.31
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017615723	0	45	-1.0	-54.83	369.31	7.27	-47.56
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F	REAL300017615724	0	39	-1.0	-61.21	330.87	0.44	-60.77
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F	REAL300017615724	1	38	-2.0	-98.90	323.87	0.66	-98.24
CCC(=O)C1=CC=CC(S(=O)(=O)N[C@H](CC)CC(=O)[O-])=C1	REAL300017615725	0	39	-1.0	-61.26	320.82	5.25	-56.01
CCOC(=O)N1CCN(S(=O)(=O)N[C@H](CC)CC(=O)[O-])CC1	REAL300017615726	0	44	-1.0	-39.87	334.11	2.70	-37.17
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(OC)C=CC2=NC(Cl)=CC=C21	REAL300017615727	0	40	-1.0	-56.15	329.21	4.87	-51.28
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017615728	0	41	-1.0	-57.14	343.90	5.40	-51.74
CC[C@H](CC(=O)[O-])NS(=O)(=O)N(CCC(C)C)CCC(C)C	REAL300017615729	0	53	-1.0	-38.67	391.26	6.94	-31.73
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1Br	REAL300017615730	0	37	-1.0	-40.26	329.20	5.08	-35.18
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1	REAL300017615731	0	39	-1.0	-60.89	331.10	0.67	-60.22
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCCC2)=C1	REAL300017615732	0	46	-1.0	-61.32	380.01	3.11	-58.21
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1	REAL300017615733	0	37	-1.0	-63.38	322.69	1.51	-61.87
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C(C(=O)OC)=C1	REAL300017615734	0	37	-1.0	-52.91	328.78	5.09	-47.82
CCOC1=CC=C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])C2=CC=CC=C12	REAL300017615735	0	44	-1.0	-45.36	349.60	6.27	-39.09
CCOC1=CC=C(C)C=C1S(=O)(=O)N[C@H](CC)CC(=O)[O-]	REAL300017615736	0	41	-1.0	-43.71	330.28	5.58	-38.13
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017615737	0	36	-1.0	-68.54	306.14	4.14	-64.40
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017615738	0	38	-1.0	-53.82	318.91	4.99	-48.83
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017615739	0	33	-1.0	-49.85	302.45	5.11	-44.74
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1C#N	REAL300017615740	0	32	-1.0	-46.79	282.28	3.96	-42.83
CCOCCOC1=CC=C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])C=C1	REAL300017615741	0	45	-1.0	-55.86	364.88	4.44	-51.42
CCCCCOC1=CC=C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])C=C1	REAL300017615742	0	47	-1.0	-53.36	373.89	6.56	-46.80
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017615743	0	33	-1.0	-61.04	289.46	6.12	-54.92
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017615743	1	32	-2.0	-126.42	292.97	5.71	-120.71
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(C(=O)OC)=C1	REAL300017615744	0	37	-1.0	-54.06	317.06	4.65	-49.41
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=C(Cl)C=C1Cl	REAL300017615745	0	37	-1.0	-38.50	338.69	5.33	-33.17
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1OC	REAL300017615746	0	41	-1.0	-44.09	341.65	4.62	-39.47
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CC(=O)OC)S1	REAL300017615747	0	37	-1.0	-61.02	326.70	4.65	-56.37
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CS1	REAL300017615748	0	34	-1.0	-54.63	305.35	3.71	-50.92
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1C	REAL300017615749	0	43	-1.0	-41.66	344.44	5.73	-35.93
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(C(=O)OC)=C1	REAL300017615750	0	37	-1.0	-53.24	325.04	5.02	-48.22
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C(C(=O)OC)=C1	REAL300017615751	0	40	-1.0	-53.31	327.94	5.18	-48.13
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1F	REAL300017615752	0	37	-1.0	-59.57	308.55	4.52	-55.05
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017615753	0	41	-1.0	-41.19	312.62	6.30	-34.89
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017615754	0	37	-1.0	-59.36	306.01	5.84	-53.52
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC(Br)=C1	REAL300017615755	0	30	-1.0	-50.24	274.05	2.73	-47.51
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017615756	0	35	-1.0	-52.43	314.01	5.43	-47.00
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017615757	0	36	-1.0	-53.72	308.46	-0.61	-54.33
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2N=C(C(C)(C)C)SC2=C1	REAL300017615758	0	45	-1.0	-53.85	371.42	5.96	-47.89
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1(CC(=O)OC)CC1	REAL300017615759	0	40	-1.0	-56.63	322.60	4.64	-51.99
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)N=C1C(=O)OC	REAL300017615760	0	36	-1.0	-45.66	314.32	3.67	-41.99
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL300017615761	0	34	-1.0	-53.80	279.95	4.54	-49.26
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=C(C)C=C1OC	REAL300017615762	0	38	-1.0	-41.56	326.46	5.13	-36.43
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)C=NN2C(C)C	REAL300017615763	0	43	-1.0	-55.24	348.24	5.49	-49.75
CCCCCCN1C=C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])C(=O)NC1=O	REAL300017615764	0	49	-1.0	-63.90	388.83	4.71	-59.19
CCCCCCN1C=C(S(=O)(=O)[N-][C@H](CC)CC(=O)[O-])C(=O)NC1=O	REAL300017615764	1	48	-2.0	-131.94	399.22	4.43	-127.51
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N2C=C(C)C=N2)C(F)=C1	REAL300017615765	0	41	-1.0	-53.24	341.31	5.86	-47.38
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(OC)C=C(C(=O)OC)S1	REAL300017615766	0	38	-1.0	-41.97	326.60	2.47	-39.50
CC[C@H](CC(=O)[O-])NS(=O)(=O)CCNS(=O)(=O)CC	REAL300017615767	0	38	-1.0	-60.91	321.82	-1.19	-62.10
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL300017615768	0	34	-1.0	-55.09	280.60	4.57	-50.52
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1Cl	REAL300017615769	0	36	-1.0	-36.86	315.13	5.45	-31.41
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)O1	REAL300017615770	0	28	-1.0	-53.35	262.93	2.92	-50.43
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(Br)O1	REAL300017615770	1	27	-2.0	-119.64	267.37	2.44	-117.20
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C2=CC(F)=CC=C2O1	REAL300017615771	0	37	-1.0	-53.64	314.36	5.66	-47.98
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017615772	0	28	-1.0	-49.66	274.37	4.06	-45.60
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017615772	1	27	-2.0	-112.84	290.44	3.97	-108.87
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017615773	0	34	-1.0	-53.32	302.55	5.55	-47.77
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017615774	0	34	-1.0	-53.22	312.84	5.99	-47.23
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)SC2=CC=C(Cl)C=C21	REAL300017615775	0	37	-1.0	-52.27	320.81	6.67	-45.60
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CSC2=CC=C(Cl)C=C21	REAL300017615776	0	34	-1.0	-41.11	311.50	5.54	-35.57
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017615777	0	37	-1.0	-57.81	302.42	6.71	-51.10
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017615778	0	37	-1.0	-43.92	316.09	6.49	-37.43
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)C(C(=O)NCC(F)(F)F)=C1	REAL300017615779	0	42	-1.0	-55.11	363.37	2.87	-52.24
CCOC(=O)C1=CC(S(=O)(=O)N[C@H](CC)CC(=O)[O-])=CN1C	REAL300017615780	0	41	-1.0	-56.30	341.39	4.96	-51.34
CCOC(=O)C1CC2=CC(S(=O)(=O)N[C@H](CC)CC(=O)[O-])=CC=C2O1	REAL300017615781	0	45	-1.0	-56.84	371.23	6.22	-50.62
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1	REAL300017615782	0	37	-1.0	-57.36	322.83	1.53	-55.83
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O	REAL300017615783	0	40	-1.0	-49.22	340.90	3.07	-46.15
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC2=NC=NN2C)C=C1	REAL300017615784	0	44	-1.0	-60.67	365.05	5.54	-55.13
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C2=C(F)C=CC=C2S1	REAL300017615785	0	37	-1.0	-55.97	315.44	6.20	-49.77
CC[C@H](CC(=O)[O-])NS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017615786	0	42	-1.0	-60.90	357.97	1.13	-59.77
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=C(C#N)C=C1F	REAL300017615787	0	31	-2.0	-118.17	296.28	4.06	-114.11
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=C(C#N)C=C1F	REAL300017615787	1	32	-1.0	-55.20	287.18	4.65	-50.55
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL300017615788	0	42	-1.0	-54.32	332.62	4.64	-49.68
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=C(Cl)C=C1C	REAL300017615789	0	36	-1.0	-35.59	312.23	5.46	-30.13
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(SC)C(Cl)=C1	REAL300017615790	0	35	-1.0	-54.53	312.94	5.45	-49.08
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N	REAL300017615791	0	34	-1.0	-52.68	301.07	4.31	-48.37
CC[C@H](CC(=O)[O-])NS(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017615792	0	43	-1.0	-55.84	359.05	6.57	-49.27
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(N(C)C)=CC=C1Br	REAL300017615793	0	39	-1.0	-42.26	325.91	4.84	-37.42
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN2N=C(C)C(Cl)=C2N=C1	REAL300017615794	0	36	-1.0	-50.00	316.83	3.81	-46.19
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C=C1C(=O)OC	REAL300017615795	0	37	-1.0	-42.54	318.06	5.67	-36.87
CCC1=NN(C)C(CC)=C1S(=O)(=O)N[C@H](CC)CC(=O)[O-]	REAL300017615796	0	43	-1.0	-44.38	329.30	3.81	-40.57
CCC1=NOC2=NC=C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])C=C12	REAL300017615797	0	38	-1.0	-49.99	318.66	1.62	-48.37
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(F)C([N+](=O)[O-])=C1	REAL300017615798	0	36	-1.0	-54.22	310.85	5.29	-48.93
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1	REAL300017615799	0	37	-1.0	-53.39	324.82	6.84	-46.55
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C=C1C(=O)OC	REAL300017615800	0	37	-1.0	-42.57	307.73	5.23	-37.34
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017615801	0	34	-1.0	-71.80	295.33	3.71	-68.09
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017615802	0	34	-1.0	-54.20	314.83	5.87	-48.33
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C=C1[N-]S(=O)(=O)CC	REAL300017615803	0	45	-2.0	-122.50	378.44	0.81	-121.69
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C=C1NS(=O)(=O)CC	REAL300017615803	1	46	-1.0	-50.41	378.24	0.89	-49.52
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O	REAL300017615804	0	39	-1.0	-49.67	342.28	2.29	-47.38
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017615805	0	30	-1.0	-36.70	283.54	2.92	-33.78
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017615805	1	29	-2.0	-109.38	288.43	2.89	-106.49
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1CCCCC1C(=O)OC	REAL300017615806	0	43	-1.0	-62.64	323.85	5.68	-56.96
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C2(C(=O)OC)CC2)C=C1	REAL300017615807	0	44	-1.0	-56.58	356.40	6.61	-49.97
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN2CCCCC2=N1	REAL300017615808	0	38	-1.0	-60.79	300.19	5.37	-55.42
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(Cl)C=C1C#N	REAL300017615809	0	35	-1.0	-61.60	316.54	5.55	-56.05
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017615810	0	37	-1.0	-51.33	326.64	2.00	-49.33
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(Br)C=C1OC	REAL300017615811	0	35	-1.0	-38.89	313.97	4.61	-34.28
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017615812	0	40	-1.0	-46.30	319.79	7.17	-39.13
CCC1=C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])C=C(C(=O)OC)O1	REAL300017615813	0	40	-1.0	-41.66	331.96	3.93	-37.73
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017615814	0	48	-1.0	-59.37	373.96	5.66	-53.71
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C(F)=C1C	REAL300017615815	0	38	-1.0	-44.18	307.87	3.72	-40.46
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017615816	0	51	-1.0	-45.37	373.07	5.33	-40.04
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017615817	0	45	-1.0	-55.69	346.41	4.17	-51.52
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017615818	0	42	-1.0	-60.61	354.27	4.83	-55.78
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C(=O)OC	REAL300017615819	0	39	-1.0	-41.97	329.54	5.82	-36.15
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1(C#N)CCCCC1	REAL300017615820	0	41	-1.0	-67.56	312.40	4.97	-62.59
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017615821	0	40	-1.0	-43.42	314.31	5.00	-38.42
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCOC1	REAL300017615822	0	46	-1.0	-41.07	381.71	5.50	-35.57
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017615823	0	34	-1.0	-54.51	295.88	2.75	-51.76
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(OC)=C1	REAL300017615824	0	35	-1.0	-52.02	293.79	3.35	-48.67
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC=C1OCCOC	REAL300017615825	0	42	-1.0	-45.27	348.86	4.16	-41.11
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1OC(C)COC	REAL300017615826	0	45	-1.0	-43.88	376.00	5.29	-38.59
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017615827	0	45	-1.0	-41.37	373.79	7.50	-33.87
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(Br)C=C1F	REAL300017615828	0	31	-1.0	-51.23	290.01	4.95	-46.28
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Cl)=C(Br)C=C1F	REAL300017615828	1	30	-2.0	-117.45	304.60	4.86	-112.59
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N[C@H](CC)CC(=O)[O-])=CC=C2O1	REAL300017615829	0	46	-1.0	-53.63	382.13	6.67	-46.96
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])=C1	REAL300017615830	0	43	-1.0	-40.84	348.22	5.99	-34.85
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017615831	0	31	-1.0	-40.64	293.59	4.85	-35.79
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017615831	1	30	-2.0	-111.39	302.17	4.52	-106.87
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(Cl)S1	REAL300017615832	0	31	-1.0	-52.01	285.98	4.26	-47.75
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C=C1F	REAL300017615833	0	35	-1.0	-57.69	283.07	3.16	-54.53
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=CC(C)=C1[N+](=O)[O-]	REAL300017615834	0	39	-1.0	-60.31	313.93	6.71	-53.60
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017615835	0	37	-1.0	-56.81	319.05	5.76	-51.05
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C([N+](=O)[O-])=C1C	REAL300017615836	0	41	-1.0	-37.20	342.91	6.38	-30.82
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NC(=O)OC)C=C1	REAL300017615837	0	39	-1.0	-57.20	324.83	2.18	-55.02
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(N(C)C)=C1	REAL300017615838	0	39	-1.0	-56.02	307.07	4.34	-51.68
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017615839	0	37	-1.0	-54.88	302.11	4.44	-50.44
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017615841	0	34	-1.0	-61.27	291.88	4.92	-56.35
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017615842	0	34	-1.0	-50.26	313.84	5.51	-44.75
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017615843	0	34	-1.0	-53.64	292.38	4.87	-48.77
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC(Br)=C1	REAL300017615844	0	34	-1.0	-52.27	300.78	5.25	-47.02
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@H](CC)CC(=O)[O-]	REAL300017615845	0	42	-1.0	-60.45	309.34	1.69	-58.76
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1SC	REAL300017615846	0	35	-1.0	-42.50	294.26	4.79	-37.71
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NC(C)=O)C(Br)=C1	REAL300017615847	0	38	-1.0	-56.91	332.86	3.64	-53.27
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C	REAL300017615848	0	42	-1.0	-46.33	338.23	4.16	-42.17
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017615849	0	43	-1.0	-47.85	346.94	3.44	-44.41
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1	REAL300017615850	0	37	-1.0	-53.74	338.18	2.11	-51.63
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(OC)C([N+](=O)[O-])=C1	REAL300017615851	0	37	-1.0	-48.45	321.20	4.82	-43.63
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NC(=O)OC)C([N+](=O)[O-])=C1	REAL300017615852	0	41	-1.0	-50.93	348.29	3.33	-47.60
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017615853	0	42	-1.0	-63.29	356.96	5.79	-57.50
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)OC)C=C1OC	REAL300017615854	0	41	-1.0	-45.20	341.70	4.62	-40.58
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=C(F)C=C1C	REAL300017615855	0	34	-1.0	-36.33	300.21	5.25	-31.08
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C	REAL300017615856	0	39	-1.0	-37.34	315.88	5.52	-31.82
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017615857	0	39	-1.0	-65.01	321.28	5.32	-59.69
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCS(=O)(=O)CC)C=C1	REAL300017615858	0	47	-1.0	-64.58	394.50	2.65	-61.93
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017615859	0	37	-1.0	-41.24	297.89	0.05	-41.19
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C	REAL300017615860	0	41	-1.0	-57.00	338.00	4.89	-52.11
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017615861	0	36	-1.0	-56.36	306.60	4.21	-52.15
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=C(OC)C=C1F	REAL300017615862	0	35	-1.0	-57.35	295.90	3.55	-53.80
CC[C@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=C(OC)C=C1F	REAL300017615862	1	34	-2.0	-126.21	304.97	2.97	-123.24
CCOC1=CC=C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])C(C)=C1	REAL300017615863	0	41	-1.0	-42.01	322.91	4.63	-37.38
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CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C)=C1C(=O)OC	REAL300017615865	0	40	-1.0	-44.64	326.70	5.65	-38.99
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017615866	0	35	-1.0	-43.40	296.15	4.23	-39.17
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(SC)C=C1	REAL300017615867	0	35	-1.0	-53.67	297.82	4.99	-48.68
CCCOC(=O)C1=CC=C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])C=C1	REAL300017615868	0	43	-1.0	-52.38	356.17	6.35	-46.03
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1Br)OCCO2	REAL300017615869	0	37	-1.0	-42.99	318.96	3.58	-39.41
CCC(=O)NC1=CC=C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])C=C1	REAL300017615870	0	41	-1.0	-60.04	334.28	3.67	-56.37
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017615871	0	37	-1.0	-59.23	320.59	5.78	-53.45
CC[C@H](CC(=O)[O-])NS(=O)(=O)N(CC)CC1=CC=CC=C1	REAL300017615872	0	42	-1.0	-35.51	329.35	5.73	-29.78
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017615873	0	30	-1.0	-51.51	271.85	2.72	-48.79
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017615874	0	37	-1.0	-45.31	301.18	3.68	-41.63
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017615875	0	36	-1.0	-44.43	294.30	4.07	-40.36
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017615876	0	43	-1.0	-56.93	350.04	5.97	-50.96
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017615877	0	31	-1.0	-55.27	275.10	4.50	-50.77
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1	REAL300017615878	0	37	-1.0	-52.50	312.17	5.51	-46.99
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017615879	0	37	-1.0	-44.81	332.25	5.20	-39.61
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C	REAL300017615880	0	39	-1.0	-53.59	324.31	3.63	-49.96
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017615881	0	34	-1.0	-55.52	308.00	5.46	-50.06
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1CCCN1C(=O)OCC1=CC=CC=C1	REAL300017615882	0	52	-1.0	-55.35	411.93	6.88	-48.47
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL300017615883	0	35	-1.0	-53.48	297.95	0.89	-52.59
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017615884	0	40	-1.0	-57.02	339.60	6.81	-50.21
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(COC)=C1	REAL300017615885	0	38	-1.0	-56.58	313.13	3.70	-52.88
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017615886	0	33	-1.0	-35.75	302.73	5.10	-30.65
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C1	REAL300017615887	0	40	-1.0	-43.08	353.33	4.95	-38.13
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC=C1C(=O)OC	REAL300017615888	0	37	-1.0	-41.70	307.73	5.23	-36.47
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1Cl	REAL300017615889	0	34	-1.0	-57.03	294.86	5.25	-51.78
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017615890	0	43	-1.0	-69.51	354.27	2.51	-67.00
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017615891	0	38	-1.0	-56.35	327.73	4.59	-51.76
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017615892	0	31	-1.0	-37.66	292.76	4.89	-32.77
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=C(OC)C=C1OC	REAL300017615893	0	39	-1.0	-42.17	336.87	3.91	-38.26
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C	REAL300017615894	0	39	-1.0	-51.02	327.69	1.32	-49.70
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C	REAL300017615895	0	36	-2.0	-101.88	306.47	4.99	-96.89
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017615896	0	33	-2.0	-100.35	302.76	5.01	-95.34
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017615897	0	40	-2.0	-96.93	342.96	3.12	-93.81
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC	REAL300017615898	0	41	-2.0	-100.39	346.80	5.81	-94.58
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC	REAL300017615899	0	40	-2.0	-110.78	337.61	5.27	-105.51
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1	REAL300017615900	0	40	-2.0	-116.21	337.00	4.67	-111.54
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C	REAL300017615901	0	39	-2.0	-105.68	316.57	5.42	-100.26
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C	REAL300017615902	0	37	-2.0	-106.62	308.81	3.02	-103.60
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1	REAL300017615903	0	41	-2.0	-104.34	345.20	4.39	-99.95
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017615904	0	44	-2.0	-95.29	362.46	5.58	-89.71
CCOC1=CC=C(S(=O)(=O)N[C@H](CC)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017615905	0	40	-2.0	-121.28	335.26	5.51	-115.77
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1	REAL300017615906	0	30	-2.0	-98.13	283.70	4.08	-94.05
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017615907	0	30	-2.0	-101.80	278.42	3.61	-98.19
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300017615908	0	33	-2.0	-106.93	287.37	3.42	-103.51
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CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017615910	0	43	-2.0	-100.05	365.93	5.80	-94.25
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017615911	0	37	-2.0	-99.48	333.30	5.36	-94.12
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(Cl)=C1	REAL300017615912	0	43	-2.0	-99.51	375.73	6.29	-93.22
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1	REAL300017615913	0	40	-2.0	-99.67	337.24	5.51	-94.16
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1	REAL300017615914	0	46	-2.0	-100.75	379.69	6.44	-94.31
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CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017615916	0	33	-2.0	-97.08	315.10	5.31	-91.77
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1	REAL300017615917	0	30	-2.0	-104.83	299.48	4.17	-100.66
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CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017615921	0	33	-2.0	-106.15	292.94	4.60	-101.55
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1C	REAL300017615922	0	36	-2.0	-111.43	316.86	5.59	-105.84
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017615923	0	33	-2.0	-103.43	299.72	4.83	-98.60
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017615924	0	33	-2.0	-100.85	290.73	4.57	-96.28
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C	REAL300017615925	0	36	-2.0	-101.78	315.29	5.38	-96.40
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017615926	0	33	-2.0	-97.97	307.24	5.07	-92.90
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017615927	0	33	-2.0	-95.55	304.86	4.98	-90.57
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F	REAL300017615928	0	36	-2.0	-104.70	302.58	5.06	-99.64
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Br	REAL300017615929	0	36	-2.0	-101.20	321.06	5.55	-95.65
CCOC(=O)C1=CC(S(=O)(=O)N[C@H](CC)CC(=O)[O-])=CC=C1F	REAL300017615930	0	40	-1.0	-53.98	338.84	5.57	-48.41
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017615931	0	39	-1.0	-48.15	319.70	4.30	-43.85
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017615932	0	31	-1.0	-37.70	277.86	4.34	-33.36
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N[C@H](CC)CC(=O)[O-]	REAL300017615933	0	50	-1.0	-51.43	388.17	7.43	-44.00
CC[C@H](CC(=O)[O-])NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017615934	0	34	-1.0	-56.85	308.62	5.72	-51.13
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017615935	0	32	-1.0	-38.52	292.10	4.65	-33.87
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1F	REAL300017615936	0	38	-1.0	-60.00	323.56	3.40	-56.60
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL300017615937	0	39	-1.0	-54.38	314.64	4.58	-49.80
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1Cl	REAL300017615938	0	35	-1.0	-38.71	316.89	4.13	-34.58
CCC1=CC=CC(CC)=C1S(=O)(=O)N[C@H](CC)CC(=O)[O-]	REAL300017615939	0	43	-1.0	-39.61	309.74	6.86	-32.75
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC(S(C)(=O)=O)=C1C	REAL300017615940	0	43	-1.0	-52.36	345.29	2.49	-49.87
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C(=O)OC)=C1	REAL300017615941	0	34	-1.0	-58.93	305.39	3.69	-55.24
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C(=O)OC	REAL300017615942	0	40	-1.0	-40.95	340.37	6.18	-34.77
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017615943	0	42	-1.0	-54.19	363.96	7.39	-46.80
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017615944	0	37	-1.0	-48.10	325.84	5.12	-42.98
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017615945	0	37	-1.0	-44.72	342.58	5.65	-39.07
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)OC)=C1C	REAL300017615946	0	40	-1.0	-45.76	322.07	5.09	-40.67
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017615947	0	33	-1.0	-51.51	307.59	5.26	-46.25
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC(F)=C1OC	REAL300017615948	0	35	-1.0	-37.45	309.31	4.48	-32.97
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)N(C(C)C)N=C1C	REAL300017615949	0	43	-1.0	-54.94	334.34	4.28	-50.66
CCOC(=O)N1CCC(S(=O)(=O)N[C@H](CC)CC(=O)[O-])CC1	REAL300017615950	0	45	-1.0	-61.02	339.18	3.63	-57.39
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C2=COC(C)=N2)C=C1	REAL300017615951	0	40	-1.0	-59.11	334.14	3.04	-56.07
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017615952	0	30	-1.0	-47.81	285.32	3.06	-44.75
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017615953	0	34	-1.0	-52.75	283.77	2.65	-50.10
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017615954	0	39	-1.0	-55.32	311.76	4.61	-50.71
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=CC=C1Cl	REAL300017615955	0	35	-1.0	-41.38	300.93	3.57	-37.81
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C(=O)OC)SC2=CC=CC=C21	REAL300017615956	0	40	-1.0	-59.83	337.00	6.91	-52.92
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1CCN(C(=O)OCC2=CC=CC=C2)CC1	REAL300017615957	0	52	-1.0	-61.68	399.08	6.67	-55.01
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1CCCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017615958	0	52	-1.0	-51.68	408.87	6.80	-44.88
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CC(=O)OC)C=C1	REAL300017615959	0	40	-1.0	-60.95	334.67	5.42	-55.53
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1	REAL300017615960	0	41	-1.0	-53.48	339.91	5.65	-47.83
CC[C@H](CC(=O)[O-])NS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017615961	0	49	-1.0	-56.09	391.27	5.72	-50.37
CC[C@H](CC(=O)[O-])NS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017615962	0	49	-1.0	-65.45	397.38	6.25	-59.20
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017615963	0	46	-1.0	-56.66	376.84	5.18	-51.48
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1	REAL300017615964	0	33	-1.0	-51.36	295.24	4.38	-46.98
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CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017615966	0	31	-1.0	-40.70	289.45	4.87	-35.83
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017615967	0	31	-1.0	-51.38	293.86	5.05	-46.33
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=C(C)C=C1OC	REAL300017615968	0	41	-1.0	-59.44	321.83	5.52	-53.92
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)OC)C(F)=C1	REAL300017615969	0	37	-1.0	-55.60	317.06	4.66	-50.94
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1OC	REAL300017615970	0	35	-1.0	-40.52	303.70	4.46	-36.06
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=CC=C1C	REAL300017615971	0	38	-1.0	-41.03	301.08	3.71	-37.32
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017615972	0	32	-1.0	-50.25	298.21	4.89	-45.36
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1C	REAL300017615973	0	38	-1.0	-39.23	318.70	4.44	-34.79
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C(Cl)=C(C(=O)OC)S1	REAL300017615974	0	37	-1.0	-38.47	327.87	4.28	-34.19
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NC(C)=O)C(F)=C1	REAL300017615975	0	38	-1.0	-57.15	319.67	2.99	-54.16
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=C(OC)C=C1Cl	REAL300017615976	0	39	-1.0	-42.26	330.09	3.48	-38.78
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017615977	0	35	-1.0	-54.31	303.20	3.64	-50.67
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017615978	0	34	-1.0	-49.00	302.06	5.06	-43.94
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(S(=O)(=O)NC)C(C)=C1	REAL300017615979	0	42	-1.0	-57.91	349.12	1.05	-56.86
CCOC(=O)C1=CC2=CC(S(=O)(=O)N[C@H](CC)CC(=O)[O-])=CC=C2S1	REAL300017615980	0	43	-1.0	-53.65	373.03	7.04	-46.61
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C=C1Br	REAL300017615981	0	35	-1.0	-42.19	303.91	3.73	-38.46
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017615982	0	36	-1.0	-59.63	314.75	-0.48	-60.11
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1C)OCO2	REAL300017615983	0	37	-1.0	-41.33	297.61	3.09	-38.24
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC(Br)=CC=C2OC1	REAL300017615984	0	37	-1.0	-52.87	323.34	5.07	-47.80
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1OC	REAL300017615985	0	37	-1.0	-53.78	297.98	5.10	-48.68
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017615986	0	31	-1.0	-38.61	288.08	4.78	-33.83
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=C(F)C=C1C	REAL300017615987	0	37	-1.0	-49.22	283.26	5.15	-44.07
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017615988	0	31	-1.0	-37.11	291.24	4.94	-32.17
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1OC)NC(=O)CO2	REAL300017615989	0	41	-1.0	-43.08	338.00	1.23	-41.85
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017615990	0	32	-1.0	-60.37	272.06	2.37	-58.00
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017615991	0	31	-1.0	-57.46	274.50	4.48	-52.98
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)OC)C(OC)=C1	REAL300017615992	0	41	-1.0	-55.01	340.12	4.69	-50.32
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017615993	0	35	-1.0	-57.76	309.32	1.27	-56.49
CCOC1=CC=CC(S(=O)(=O)N[C@H](CC)CC(=O)[O-])=C1	REAL300017615994	0	38	-1.0	-55.57	309.10	4.20	-51.37
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL300017615995	0	42	-1.0	-42.94	331.41	4.84	-38.10
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017615996	0	35	-1.0	-53.05	314.39	5.15	-47.90
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017615997	0	33	-2.0	-97.39	312.35	5.22	-92.17
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1OC	REAL300017615998	0	37	-2.0	-106.69	315.32	4.52	-102.17
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017615999	0	34	-2.0	-115.32	294.92	2.58	-112.74
CC[C@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017616000	0	37	-2.0	-101.99	317.95	5.84	-96.15
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017617057	0	35	-1.0	-49.91	322.82	3.20	-46.71
O=C([O-])CCOCCNS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017617058	0	35	-1.0	-46.13	346.11	3.84	-42.29
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017617059	0	35	-1.0	-46.06	327.64	3.09	-42.97
CC1=CC(Br)=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617060	0	35	-1.0	-46.39	333.35	3.61	-42.78
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617061	0	43	-1.0	-52.60	356.66	0.33	-52.27
CSC1=CC=CC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617062	0	36	-1.0	-49.37	314.97	2.50	-46.87
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617063	0	43	-1.0	-57.08	370.55	2.33	-54.75
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017617064	0	44	-1.0	-53.55	357.60	1.25	-52.30
COC1=C(F)C=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017617065	0	38	-1.0	-49.82	354.11	3.16	-46.66
COC(=O)NC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017617066	0	42	-1.0	-49.21	381.34	1.68	-47.53
COC(=O)C1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C(OC)=C1	REAL300017617067	0	42	-1.0	-49.86	365.84	2.81	-47.05
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617068	0	35	-1.0	-45.14	332.41	3.90	-41.24
CC1=CC(C)=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017617069	0	40	-1.0	-48.65	349.31	4.41	-44.24
O=C([O-])CCOCCNS(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017617070	0	40	-1.0	-55.77	354.27	3.58	-52.19
O=C([O-])CCOCCNS(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017617071	0	38	-1.0	-58.17	334.57	-1.22	-59.39
CN1C(=O)N(C)C2=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C21	REAL300017617072	0	42	-1.0	-52.40	370.88	3.24	-49.16
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017617073	0	37	-1.0	-53.04	338.91	2.51	-50.53
COC1=CC(F)=C(S(=O)(=O)NCCOCCC(=O)[O-])C(F)=C1	REAL300017617074	0	36	-1.0	-49.10	328.63	1.89	-47.21
COC1=CC(F)=C(S(=O)(=O)[N-]CCOCCC(=O)[O-])C(F)=C1	REAL300017617074	1	35	-2.0	-103.36	326.62	1.51	-101.85
CCOC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C(C)=C1	REAL300017617075	0	42	-1.0	-47.72	356.67	3.45	-44.27
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617076	0	40	-1.0	-52.57	367.26	-1.51	-54.08
CS(=O)(=O)CCS(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617077	0	34	-1.0	-58.04	318.12	-2.44	-60.48
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617078	0	41	-1.0	-53.99	362.35	3.91	-50.08
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017617079	0	36	-1.0	-50.30	320.92	2.42	-47.88
CSC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1	REAL300017617080	0	36	-1.0	-48.25	330.82	3.35	-44.90
CCCOC(=O)C1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1	REAL300017617081	0	44	-1.0	-49.34	388.75	4.71	-44.63
CCC(=O)NC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1	REAL300017617082	0	42	-1.0	-54.74	367.28	2.03	-52.71
O=C([O-])CCOCCNS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017617083	0	38	-1.0	-50.33	353.45	4.05	-46.28
CCN(CC1=CC=CC=C1)S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617084	0	43	-1.0	-48.69	360.55	4.10	-44.59
CCN1C=C(S(=O)(=O)NCCOCCC(=O)[O-])N=C1C	REAL300017617085	0	38	-1.0	-55.20	336.18	2.11	-53.09
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017617086	0	31	-1.0	-46.76	304.38	0.94	-45.82
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017617087	0	38	-1.0	-50.37	325.08	1.88	-48.49
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017617088	0	37	-1.0	-49.87	326.75	2.80	-47.07
O=C([O-])CCOCCNS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017617089	0	44	-1.0	-50.37	384.36	4.31	-46.06
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC(F)=C1F	REAL300017617090	0	32	-1.0	-48.76	295.20	2.15	-46.61
O=C([O-])CCOCC[N-]S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017617090	1	31	-2.0	-104.94	300.42	2.04	-102.90
O=C([O-])CCOCCNS(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017617091	0	32	-1.0	-46.87	310.20	2.71	-44.16
CC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1C(F)(F)F	REAL300017617092	0	38	-1.0	-47.05	345.06	3.85	-43.20
O=C([O-])CCOCCNS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017617093	0	38	-1.0	-48.34	363.46	3.06	-45.28
CC1=NN(C)C2=NC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C12	REAL300017617094	0	40	-1.0	-51.59	356.95	2.05	-49.54
O=C([O-])CCOCCNS(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017617095	0	35	-1.0	-49.02	341.01	3.69	-45.33
CC1=NOC2=NC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C12	REAL300017617096	0	36	-1.0	-53.32	330.39	-0.69	-54.01
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017617097	0	41	-1.0	-49.15	372.18	5.17	-43.98
COCC1=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617098	0	39	-1.0	-49.42	345.70	2.05	-47.37
O=C([O-])CCOCCNS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017617099	0	34	-1.0	-47.48	335.30	3.75	-43.73
COC(=O)C1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C(C(=O)OC)S1	REAL300017617100	0	41	-1.0	-51.17	385.85	3.54	-47.63
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617101	0	38	-1.0	-50.45	341.25	3.90	-46.55
O=C([O-])CCOCCNS(=O)(=O)CC1=CC=CC=C1Cl	REAL300017617102	0	35	-1.0	-50.67	327.97	3.47	-47.20
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017617103	0	44	-1.0	-59.55	387.23	0.83	-58.72
O=C([O-])CCOCCNS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017617104	0	39	-1.0	-50.07	360.39	2.83	-47.24
O=C([O-])CCOCCNS(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017617105	0	32	-1.0	-46.26	313.60	3.01	-43.25
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CN=C21	REAL300017617106	0	40	-1.0	-51.06	360.31	-0.26	-51.32
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617107	0	37	-2.0	-93.84	338.87	3.83	-90.01
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017617108	0	34	-2.0	-95.82	335.35	3.38	-92.44
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017617109	0	41	-2.0	-92.86	375.55	1.47	-91.39
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617110	0	42	-2.0	-103.01	370.96	4.01	-99.00
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617111	0	41	-2.0	-104.71	361.79	3.49	-101.22
COC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1CC(=O)[O-]	REAL300017617112	0	41	-2.0	-108.73	369.57	3.02	-105.71
CC1=CC(C)=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1C(=O)[O-]	REAL300017617113	0	40	-2.0	-98.60	349.57	4.34	-94.26
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617114	0	38	-2.0	-100.04	342.56	1.85	-98.19
COC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017617115	0	42	-2.0	-100.61	377.42	2.70	-97.91
CCOC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1C(=O)[O-]	REAL300017617116	0	41	-2.0	-112.20	368.24	3.86	-108.34
O=C([O-])CCOCCNS(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017617117	0	31	-2.0	-103.19	310.76	1.91	-101.28
CC1=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C(C(=O)[O-])O1	REAL300017617118	0	34	-2.0	-97.72	323.84	1.99	-95.73
O=C([O-])CCOCCNS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017617119	0	40	-2.0	-109.41	361.27	2.66	-106.75
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1F	REAL300017617120	0	44	-2.0	-99.27	398.85	4.14	-95.13
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017617121	0	38	-2.0	-97.08	366.21	3.71	-93.37
CC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017617122	0	41	-2.0	-96.62	370.25	3.88	-92.74
CC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017617123	0	47	-2.0	-96.77	412.70	4.81	-91.96
O=C([O-])CCOCCNS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017617124	0	34	-2.0	-92.49	346.77	3.74	-88.75
O=C([O-])CCOCCNS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017617125	0	34	-2.0	-92.91	335.85	3.41	-89.50
CC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017617126	0	40	-2.0	-107.23	352.33	4.39	-102.84
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617127	0	37	-2.0	-96.78	333.69	3.79	-92.99
O=C([O-])CCOCCNS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017617128	0	34	-2.0	-99.41	340.39	3.50	-95.91
O=C([O-])CCOCCNS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017617129	0	34	-2.0	-98.98	325.50	2.95	-96.03
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017617130	0	34	-2.0	-92.97	320.68	2.94	-90.03
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017617131	0	34	-2.0	-99.64	323.62	2.93	-96.71
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617132	0	37	-2.0	-94.31	347.55	4.22	-90.09
O=C([O-])CCOCCNS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017617133	0	34	-2.0	-95.14	339.80	3.42	-91.72
O=C([O-])CCOCCNS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017617134	0	34	-2.0	-92.40	337.45	3.33	-89.07
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1F	REAL300017617135	0	37	-2.0	-97.99	337.60	3.28	-94.71
CCOC(=O)C1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C1F	REAL300017617136	0	41	-1.0	-49.72	371.84	3.93	-45.79
O=C([O-])CCOCCNS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017617137	0	40	-1.0	-53.87	352.49	2.97	-50.90
O=C([O-])CCOCCNS(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017617138	0	32	-1.0	-46.69	298.70	2.45	-44.24
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617139	0	51	-1.0	-54.30	395.01	5.43	-48.87
O=C([O-])CCOCCNS(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017617140	0	35	-1.0	-49.36	341.30	3.93	-45.43
N#CC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C(Cl)=C1	REAL300017617141	0	33	-1.0	-47.34	313.05	2.78	-44.56
CC(=O)NC1=CC(F)=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1Cl	REAL300017617142	0	39	-1.0	-50.99	359.03	1.60	-49.39
CC1CC2=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C2O1	REAL300017617143	0	40	-1.0	-48.55	347.69	2.93	-45.62
COC1=CC(Cl)=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1Cl	REAL300017617144	0	36	-1.0	-46.84	337.78	2.24	-44.60
CCC1=CC=CC(CC)=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617145	0	44	-1.0	-45.97	347.64	5.49	-40.48
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617146	0	44	-1.0	-52.72	378.56	1.33	-51.39
COC(=O)C1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CS1	REAL300017617147	0	35	-1.0	-52.51	337.92	1.99	-50.52
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617148	0	41	-1.0	-50.19	373.36	4.83	-45.36
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017617149	0	43	-1.0	-49.02	396.03	5.68	-43.34
O=C([O-])CCOCCNS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017617150	0	38	-1.0	-52.32	357.06	3.00	-49.32
O=C([O-])CCOCCNS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017617151	0	38	-1.0	-48.07	373.79	3.52	-44.55
COC(=O)C1=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1C	REAL300017617152	0	41	-1.0	-51.55	355.08	3.65	-47.90
O=C([O-])CCOCCNS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017617153	0	34	-1.0	-48.12	340.14	3.62	-44.50
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617154	0	44	-1.0	-50.68	369.81	2.93	-47.75
CCOC(=O)N1CCC(S(=O)(=O)NCCOCCC(=O)[O-])CC1	REAL300017617155	0	46	-1.0	-56.62	384.85	2.22	-54.40
CC1=NC(C2=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C2)=CO1	REAL300017617156	0	41	-1.0	-53.33	367.03	1.40	-51.93
O=C([O-])CCOCCNS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017617157	0	31	-1.0	-46.42	317.70	1.41	-45.01
O=C([O-])CCOCCNS(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017617158	0	35	-1.0	-49.73	320.40	2.71	-47.02
O=C([O-])CCOCC[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017617158	1	34	-2.0	-104.80	318.39	2.32	-102.48
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017617159	0	35	-1.0	-50.12	316.69	0.99	-49.13
O=C([O-])CCOCCNS(=O)(=O)C1=CN=C2CCCN12	REAL300017617160	0	36	-1.0	-53.39	312.61	1.52	-51.87
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017617161	0	40	-1.0	-48.43	344.34	2.96	-45.47
COC1=CC=C(Cl)C(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617162	0	36	-1.0	-48.61	321.77	1.68	-46.93
COC(=O)C1=C(S(=O)(=O)NCCOCCC(=O)[O-])C2=CC=CC=C2S1	REAL300017617163	0	41	-1.0	-49.32	376.74	5.04	-44.28
COC(=O)CC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1	REAL300017617164	0	41	-1.0	-52.67	367.59	3.78	-48.89
O=C([O-])CCOCCNS(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017617165	0	39	-1.0	-48.89	329.69	3.88	-45.01
CC1=CC=C(N2C=C(S(=O)(=O)NCCOCCC(=O)[O-])C=N2)C=C1	REAL300017617166	0	42	-1.0	-51.78	372.60	4.11	-47.67
O=C([O-])CCOCCNS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017617167	0	47	-1.0	-52.58	414.21	3.60	-48.98
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NCCOCCC(=O)[O-])S1	REAL300017617168	0	34	-1.0	-50.03	329.93	2.71	-47.32
CC(=O)N1CCC2=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C21	REAL300017617169	0	43	-1.0	-57.83	371.14	3.45	-54.38
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017617170	0	32	-1.0	-49.37	321.92	3.52	-45.85
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017617171	0	32	-1.0	-47.22	326.77	3.41	-43.81
COC1=CC(C)=CC(C)=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617172	0	42	-1.0	-50.35	349.61	3.89	-46.46
CC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C1C#N	REAL300017617173	0	36	-1.0	-48.41	330.62	3.22	-45.19
COC(=O)C1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1F	REAL300017617174	0	38	-1.0	-52.46	349.96	3.01	-49.45
COC1=CC=C(Cl)C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617175	0	36	-1.0	-49.21	327.89	2.67	-46.54
COC1=CC=C(C)C(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617176	0	39	-1.0	-48.32	334.82	2.53	-45.79
N#CC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1Br	REAL300017617177	0	33	-1.0	-49.41	331.14	3.23	-46.18
COC1=CC(C)=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1Cl	REAL300017617178	0	39	-1.0	-46.94	351.72	2.96	-43.98
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)NCCOCCC(=O)[O-])S1	REAL300017617179	0	38	-1.0	-47.36	364.58	2.97	-44.39
CC(=O)NC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1F	REAL300017617180	0	39	-1.0	-51.37	351.82	1.35	-50.02
COC1=CC(Cl)=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1OC	REAL300017617181	0	40	-1.0	-48.19	350.97	1.59	-46.60
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017617182	0	36	-1.0	-50.04	336.11	1.97	-48.07
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017617183	0	35	-1.0	-46.65	334.97	3.39	-43.26
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1C	REAL300017617184	0	43	-1.0	-53.06	382.51	-0.71	-53.77
N#CCC1=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617185	0	36	-1.0	-53.40	332.89	3.49	-49.91
COC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C(Br)=C1	REAL300017617186	0	36	-1.0	-49.07	336.55	2.38	-46.69
CS(=O)(=O)C1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=N1	REAL300017617187	0	37	-1.0	-56.62	347.41	-2.06	-58.68
CC1=CC2=C(C=C1S(=O)(=O)NCCOCCC(=O)[O-])OCO2	REAL300017617188	0	38	-1.0	-47.87	331.41	1.90	-45.97
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617189	0	38	-1.0	-49.70	332.76	3.44	-46.26
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017617190	0	32	-1.0	-45.38	309.03	2.90	-42.48
CC1=CC(F)=CC(C)=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617191	0	38	-1.0	-45.57	323.13	3.90	-41.67
O=C([O-])CCOCCNS(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017617192	0	32	-1.0	-46.52	323.81	3.60	-42.92
COC1=CC2=C(C=C1S(=O)(=O)NCCOCCC(=O)[O-])OCC(=O)N2	REAL300017617193	0	42	-1.0	-52.11	361.82	-0.62	-52.73
N#CC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])S1	REAL300017617194	0	30	-1.0	-47.44	303.14	1.88	-45.56
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017617195	0	33	-1.0	-50.62	308.98	0.71	-49.91
COC1=CN=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617196	0	35	-1.0	-48.87	315.21	-0.20	-49.07
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017617197	0	32	-1.0	-47.87	309.51	2.69	-45.18
COC(=O)C1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1OC	REAL300017617198	0	42	-1.0	-51.20	372.73	3.04	-48.16
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617199	0	36	-1.0	-51.46	341.89	-0.38	-51.84
CCOC1=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617200	0	39	-1.0	-50.08	342.01	2.55	-47.53
CC1(C)CC2=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C2O1	REAL300017617201	0	43	-1.0	-50.18	361.88	3.59	-46.59
N#CC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C1C(F)(F)F	REAL300017617202	0	36	-1.0	-48.74	347.31	3.51	-45.23
O=C([O-])CCOCCNS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017617203	0	34	-2.0	-95.02	333.26	3.33	-91.69
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617204	0	38	-2.0	-104.67	339.49	2.71	-101.96
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017617205	0	35	-2.0	-107.15	327.90	0.93	-106.22
O=C([O-])C=CC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1	REAL300017617206	0	38	-2.0	-97.60	350.54	4.18	-93.42
O=C([O-])CCOCCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017617207	0	34	-2.0	-93.59	335.47	3.64	-89.95
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017617208	0	40	-2.0	-95.33	362.66	4.48	-90.85
O=C([O-])CCOCCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017617209	0	34	-2.0	-97.57	317.31	2.64	-94.93
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017617210	0	37	-2.0	-96.08	341.26	3.67	-92.41
COC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1C(=O)[O-]	REAL300017617211	0	38	-2.0	-104.26	346.39	2.95	-101.31
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017617212	0	38	-2.0	-96.29	350.19	3.17	-93.12
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017617213	0	38	-2.0	-99.10	356.40	3.23	-95.87
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017617214	0	34	-2.0	-93.10	317.28	2.65	-90.45
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017617215	0	34	-2.0	-96.02	331.59	3.29	-92.73
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617216	0	37	-2.0	-101.49	336.89	3.27	-98.22
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017617217	0	42	-2.0	-95.75	382.84	4.30	-91.45
O=C([O-])CCOCCNS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017617218	0	34	-2.0	-91.75	323.59	2.71	-89.04
O=C([O-])CCOCC[N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017617218	1	33	-3.0	-159.87	328.85	2.60	-157.27
CC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017617219	0	40	-2.0	-107.88	356.59	4.09	-103.79
O=C([O-])CCOCCNS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017617220	0	36	-2.0	-91.10	347.28	3.56	-87.54
COC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017617221	0	38	-2.0	-97.85	347.92	3.00	-94.85
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017617222	0	34	-2.0	-95.22	335.33	3.38	-91.84
CC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017617223	0	37	-2.0	-107.49	343.95	3.54	-103.95
CC1=CC(F)=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1C(=O)[O-]	REAL300017617224	0	37	-2.0	-97.39	333.39	3.18	-94.21
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1Cl	REAL300017617225	0	37	-2.0	-98.31	339.39	3.53	-94.78
CC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017617226	0	37	-2.0	-104.37	350.34	3.84	-100.53
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617227	0	37	-2.0	-97.14	344.89	4.16	-92.98
COC1=CC(Cl)=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1C(=O)[O-]	REAL300017617228	0	38	-2.0	-103.19	348.00	3.01	-100.18
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017617229	0	36	-2.0	-94.94	336.53	4.38	-90.56
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017617230	0	31	-2.0	-94.99	311.35	2.02	-92.97
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017617231	0	37	-2.0	-101.37	341.27	3.66	-97.71
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017617232	0	36	-2.0	-113.04	345.67	3.98	-109.06
CC1=CC(C)=C(S(=O)(=O)NCCOCCC(=O)[O-])C(C)=C1CC(=O)[O-]	REAL300017617233	0	46	-2.0	-99.69	376.50	5.40	-94.29
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017617234	0	36	-2.0	-114.21	342.56	4.69	-109.52
CC(C)(C)C1=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C(C(=O)[O-])S1	REAL300017617235	0	43	-2.0	-104.02	368.56	4.69	-99.33
CC1=C(Cl)C=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1C(=O)[O-]	REAL300017617236	0	37	-2.0	-94.55	352.84	3.95	-90.60
CC1=C(F)C=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1C(=O)[O-]	REAL300017617237	0	37	-2.0	-93.93	344.03	3.56	-90.37
O=C([O-])CCOCCNS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017617238	0	40	-2.0	-104.05	360.14	5.02	-99.03
N#CC1=C(Cl)C=CC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617239	0	33	-1.0	-49.84	311.60	2.49	-47.35
CC1=CC=C(C#N)C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617240	0	36	-1.0	-48.41	326.10	3.61	-44.80
COC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1C(=O)N(C)C	REAL300017617241	0	46	-1.0	-53.93	393.26	1.84	-52.09
CC1CC2=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC(Cl)=C2O1	REAL300017617242	0	40	-1.0	-49.57	364.42	3.44	-46.13
CC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017617243	0	37	-1.0	-48.17	334.86	3.50	-44.67
CC1=CC=C(Br)C(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617244	0	35	-1.0	-48.44	328.50	3.74	-44.70
COC(=O)C1=COC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617245	0	35	-1.0	-52.20	330.52	1.06	-51.14
COC(=O)C1=COC(S(=O)(=O)[N-]CCOCCC(=O)[O-])=C1	REAL300017617245	1	34	-2.0	-99.85	328.51	0.66	-99.19
COC1=CC=CC=C1N1C=C(S(=O)(=O)NCCOCCC(=O)[O-])C=N1	REAL300017617246	0	43	-1.0	-53.27	378.37	3.08	-50.19
O=C([O-])CCOCCNS(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017617247	0	34	-1.0	-49.17	322.63	1.81	-47.36
CC(=O)N(C)C1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1	REAL300017617248	0	42	-1.0	-55.98	368.90	2.98	-53.00
COC1=C(S(=O)(=O)NCCOCCC(=O)[O-])SC=C1	REAL300017617249	0	33	-1.0	-51.93	308.65	0.47	-51.46
CC(=O)NC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C1C	REAL300017617250	0	42	-1.0	-55.98	365.24	2.13	-53.85
O=C([O-])CCOCCNS(=O)(=O)CCCC(F)(F)F	REAL300017617251	0	34	-1.0	-51.08	315.61	1.96	-49.12
O=C([O-])CCOCCNS(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017617252	0	37	-1.0	-56.42	337.75	2.38	-54.04
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017617253	0	38	-1.0	-53.73	337.26	-0.12	-53.85
CN1CCCC2=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C21	REAL300017617254	0	44	-1.0	-49.49	364.85	2.88	-46.61
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017617255	0	34	-1.0	-47.55	325.37	1.55	-46.00
CC1=CC=C(Cl)C(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617256	0	35	-1.0	-47.52	313.71	3.05	-44.47
COC1=CC=CC(OC)=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617257	0	40	-1.0	-52.77	344.62	2.84	-49.93
CC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CN=C1Cl	REAL300017617258	0	34	-1.0	-48.46	321.29	1.55	-46.91
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017617259	0	38	-1.0	-52.12	342.02	1.38	-50.74
O=C([O-])CCOCCNS(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017617260	0	31	-1.0	-51.30	311.81	2.08	-49.22
CC(C)(C)C1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])S1	REAL300017617261	0	41	-1.0	-46.82	363.63	3.98	-42.84
CC1=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1C#N	REAL300017617262	0	36	-1.0	-50.23	315.33	2.59	-47.64
COC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC(OC)=C1	REAL300017617263	0	40	-1.0	-50.03	349.62	0.93	-49.10
N#CC1=CC=C(Cl)C(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617264	0	33	-1.0	-48.88	313.08	2.78	-46.10
CN1C=NC2=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C21	REAL300017617265	0	38	-1.0	-55.68	338.91	3.67	-52.01
CC1=C(S(=O)(=O)NCCOCCC(=O)[O-])C2=NC=CC=C2C=C1	REAL300017617266	0	40	-1.0	-55.49	339.04	3.85	-51.64
CCC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1CC	REAL300017617267	0	44	-1.0	-47.80	367.71	4.89	-42.91
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617268	0	40	-1.0	-46.70	341.56	4.34	-42.36
CC1=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1Cl	REAL300017617269	0	35	-1.0	-47.78	311.03	2.98	-44.80
COC(=O)C1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C(C)O1	REAL300017617270	0	38	-1.0	-48.53	349.42	1.87	-46.66
CC1=C(C)SC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617271	0	35	-1.0	-47.39	324.29	2.74	-44.65
CC1=CC=CC(F)=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617272	0	35	-1.0	-50.55	304.94	3.08	-47.47
NC1=NC=C(Cl)C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617273	0	33	-1.0	-46.25	312.84	0.21	-46.04
CCC1=NC=C(S(=O)(=O)NCCOCCC(=O)[O-])S1	REAL300017617274	0	34	-1.0	-47.87	320.65	0.91	-46.96
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017617275	0	38	-1.0	-51.67	322.18	3.59	-48.08
COC(=O)C1=NSC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617276	0	34	-1.0	-53.11	323.03	1.18	-51.93
COC(=O)C1=C(S(=O)(=O)[N-]CCOCCC(=O)[O-])SC=N1	REAL300017617277	0	33	-2.0	-104.20	328.81	-0.33	-104.53
COC(=O)C1=C(S(=O)(=O)NCCOCCC(=O)[O-])SC=N1	REAL300017617277	1	34	-1.0	-54.45	323.60	0.55	-53.90
CC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC(C)=C1F	REAL300017617278	0	38	-1.0	-46.92	337.67	3.67	-43.25
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017617279	0	40	-1.0	-58.59	350.23	0.78	-57.81
O=C([O-])CCOCCNS(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017617280	0	43	-1.0	-48.00	354.46	0.41	-47.59
COC(=O)C1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CN1C	REAL300017617281	0	39	-1.0	-55.09	351.81	2.42	-52.67
O=C([O-])CCOCCNS(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017617282	0	31	-1.0	-46.70	302.38	1.02	-45.68
CC1=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1F	REAL300017617283	0	35	-1.0	-48.54	309.22	2.74	-45.80
CC(C)C(=O)C1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1	REAL300017617284	0	43	-1.0	-51.30	373.09	4.16	-47.14
O=C([O-])CCOCCNS(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017617285	0	35	-1.0	-49.50	336.44	3.58	-45.92
O=C([O-])CCOCCNS(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017617286	0	35	-1.0	-50.16	336.99	3.59	-46.57
O=C([O-])CCOCCNS(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017617287	0	32	-1.0	-49.85	305.34	3.06	-46.79
O=C([O-])CCOCC[N-]S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017617287	1	31	-2.0	-104.96	304.68	2.72	-102.24
CC1=CC(F)=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617288	0	35	-1.0	-46.81	318.46	3.06	-43.75
COC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CN=C1Cl	REAL300017617289	0	35	-1.0	-48.78	331.47	0.29	-48.49
N#CC1=CC=C(F)C(CS(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617290	0	36	-1.0	-52.73	340.56	3.45	-49.28
COC(=O)C1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=N1	REAL300017617291	0	37	-1.0	-49.47	341.37	1.15	-48.32
O=C([O-])CCOCCNS(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017617292	0	31	-1.0	-47.62	308.29	1.70	-45.92
O=C([O-])CCOCC[N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017617292	1	30	-2.0	-98.64	307.61	1.36	-97.28
COCC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1	REAL300017617293	0	39	-1.0	-48.75	345.71	2.06	-46.69
COC1=CC(C#N)=CC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617294	0	37	-1.0	-49.25	331.89	2.55	-46.70
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617295	0	38	-1.0	-48.17	362.14	3.49	-44.68
O=C([O-])CCOCCNS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017617296	0	35	-1.0	-49.32	323.98	-0.11	-49.43
CCOC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=N1	REAL300017617297	0	38	-1.0	-48.40	339.67	-0.05	-48.45
CS(=O)(=O)CC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1	REAL300017617298	0	41	-1.0	-59.62	375.67	0.53	-59.09
CC(=O)NC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C1F	REAL300017617299	0	39	-1.0	-52.45	352.65	1.34	-51.11
CC(=O)N1CCCC2=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C21	REAL300017617300	0	46	-1.0	-57.25	382.26	3.91	-53.34
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017617301	0	35	-1.0	-49.78	310.98	0.89	-48.89
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617302	0	38	-1.0	-45.88	344.06	4.21	-41.67
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617303	0	42	-1.0	-56.76	371.85	-0.32	-57.08
CC(=O)N1CCC2=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C2CC1	REAL300017617304	0	49	-1.0	-53.97	403.36	4.28	-49.69
COC(=O)C1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1C(F)(F)F	REAL300017617305	0	41	-1.0	-52.58	375.59	3.79	-48.79
CC(C)C1=CC=C(Cl)C(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617306	0	41	-1.0	-47.00	352.52	4.31	-42.69
O=C([O-])CCOCCNS(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017617307	0	35	-1.0	-48.29	316.61	3.21	-45.08
O=C([O-])CCOCCNS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017617308	0	35	-1.0	-47.89	332.28	4.42	-43.47
COCCNC(=O)C1=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617309	0	46	-1.0	-57.90	402.18	0.52	-57.38
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617310	0	45	-1.0	-53.98	387.68	3.72	-50.26
CCOC(=O)C1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C1C	REAL300017617311	0	44	-1.0	-49.97	383.34	4.44	-45.53
CCOC(=O)CC1=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617312	0	44	-1.0	-52.55	389.45	4.69	-47.86
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1OC	REAL300017617313	0	43	-1.0	-53.36	386.11	2.11	-51.25
CCOC(=O)C1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C(F)C=C1C	REAL300017617314	0	44	-1.0	-47.83	381.52	4.21	-43.62
O=C([O-])CCOCCNS(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017617315	0	38	-1.0	-49.92	352.62	4.33	-45.59
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617316	0	41	-1.0	-50.96	365.50	3.66	-47.30
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017617317	0	42	-1.0	-48.95	364.84	5.74	-43.21
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1	REAL300017617318	0	46	-1.0	-52.53	409.77	0.12	-52.41
O=C([O-])CCOCCNS(=O)(=O)CC1=CC=CC=C1Br	REAL300017617319	0	35	-1.0	-50.33	331.18	3.60	-46.73
CCOC(=O)C(=O)C1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CN1C	REAL300017617320	0	44	-1.0	-53.31	392.66	3.52	-49.79
O=C([O-])CCOCCNS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017617321	0	36	-1.0	-49.68	338.40	3.20	-46.48
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017617322	0	35	-1.0	-48.65	322.82	3.20	-45.45
CC1=NC(Cl)=CC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617323	0	34	-1.0	-47.35	318.34	1.73	-45.62
CC1=NC(S(=O)(=O)NCCOCCC(=O)[O-])=C(Br)N1C	REAL300017617324	0	35	-1.0	-51.27	331.03	1.91	-49.36
CC1=NC(S(=O)(=O)[N-]CCOCCC(=O)[O-])=C(Br)N1C	REAL300017617324	1	34	-2.0	-108.14	329.24	1.37	-106.77
O=C([O-])CCOCCNS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017617325	0	33	-1.0	-49.09	314.02	1.18	-47.91
COC(=O)C(C)(C)CS(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617326	0	40	-1.0	-48.74	339.54	2.24	-46.50
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617327	0	45	-1.0	-58.66	382.78	3.17	-55.49
COC(=O)C1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C(F)=C1	REAL300017617328	0	38	-1.0	-48.77	343.61	2.75	-46.02
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617329	0	43	-1.0	-52.06	381.00	1.69	-50.37
CC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1C(=O)OC(C)C	REAL300017617330	0	47	-1.0	-48.55	403.57	5.15	-43.40
CC1=CC=C(CS(=O)(=O)NCCOCCC(=O)[O-])C=C1	REAL300017617331	0	38	-1.0	-50.07	335.80	3.71	-46.36
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1	REAL300017617332	0	44	-1.0	-54.58	394.30	1.54	-53.04
COC(=O)C1(CS(=O)(=O)NCCOCCC(=O)[O-])CCCC1	REAL300017617333	0	44	-1.0	-53.13	365.09	3.38	-49.75
COCC1=CC(Cl)=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617334	0	39	-1.0	-47.49	362.43	2.56	-44.93
CC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C1C(F)(F)F	REAL300017617335	0	38	-1.0	-46.75	345.07	3.84	-42.91
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017617336	0	43	-1.0	-47.71	396.03	5.69	-42.02
COC(=O)CC1=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617337	0	41	-1.0	-52.72	367.59	3.76	-48.96
O=C([O-])CCOCCNS(=O)(=O)CC12CCC(CC1)C2	REAL300017617338	0	42	-1.0	-48.10	335.31	3.77	-44.33
O=C([O-])CCOCCNS(=O)(=O)CCC1=CC=CC=C1Br	REAL300017617339	0	38	-1.0	-48.76	352.08	4.26	-44.50
COC(=O)C1(CS(=O)(=O)NCCOCCC(=O)[O-])CCC1	REAL300017617340	0	41	-1.0	-53.05	349.60	2.70	-50.35
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017617341	0	32	-1.0	-45.78	323.21	2.52	-43.26
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617342	0	45	-1.0	-50.46	400.48	2.69	-47.77
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617343	0	48	-1.0	-50.20	422.34	3.62	-46.58
COC(=O)C1(CS(=O)(=O)NCCOCCC(=O)[O-])CCCCC1	REAL300017617344	0	47	-1.0	-52.78	376.82	3.81	-48.97
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617345	0	40	-1.0	-51.65	361.11	3.33	-48.32
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]CCOCCC(=O)[O-])=N1	REAL300017617346	0	33	-2.0	-112.70	316.98	0.83	-111.87
CN1C=C([N+](=O)[O-])C(S(=O)(=O)NCCOCCC(=O)[O-])=N1	REAL300017617346	1	34	-1.0	-55.83	317.74	1.32	-54.51
O=C([O-])CCOCCNS(=O)(=O)C1=CNC2=CC=CC=C12	REAL300017617347	0	36	-1.0	-50.76	317.20	1.97	-48.79
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C2	REAL300017617348	0	45	-1.0	-51.17	390.46	6.16	-45.01
O=C([O-])CCOCCNS(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017617349	0	35	-1.0	-49.99	336.81	3.64	-46.35
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617350	0	42	-1.0	-50.30	365.21	4.62	-45.68
CC(C)(CCS(=O)(=O)NCCOCCC(=O)[O-])C1CC1	REAL300017617351	0	44	-1.0	-48.32	354.92	3.75	-44.57
O=C([O-])CCOCCNS(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017617352	0	36	-1.0	-49.42	336.78	3.94	-45.48
CC(F)(F)CCCS(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617353	0	37	-1.0	-52.01	330.10	2.48	-49.53
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O=C([O-])CCOCCNS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017617355	0	34	-2.0	-92.43	328.04	2.72	-89.71
O=C([O-])CCOCC[N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017617355	1	33	-3.0	-156.71	333.25	2.62	-154.09
CC1=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C(C(N)=O)O1	REAL300017617356	0	36	-1.0	-50.16	331.10	-2.09	-52.25
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1OC	REAL300017617357	0	45	-2.0	-97.04	398.62	3.47	-93.57
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617358	0	38	-2.0	-96.92	339.52	2.71	-94.21
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017617359	0	34	-2.0	-101.53	315.44	2.61	-98.92
CCCC1=CC=CC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617360	0	41	-1.0	-46.81	343.47	4.87	-41.94
O=C([O-])CCOCCNS(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017617361	0	41	-1.0	-51.90	352.76	3.03	-48.87
O=C([O-])CCOCCNS(=O)(=O)C1=CSC=C1C(F)F	REAL300017617362	0	32	-1.0	-48.07	304.98	2.51	-45.56
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CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617364	0	48	-1.0	-51.43	405.19	5.09	-46.34
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CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C21	REAL300017617366	0	52	-1.0	-56.57	417.67	4.80	-51.77
COC(=O)C1=CN(C)C(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617367	0	39	-1.0	-53.44	345.80	2.31	-51.13
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C21	REAL300017617368	0	46	-1.0	-50.36	386.19	2.41	-47.95
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017617369	0	47	-1.0	-57.35	401.32	4.98	-52.37
CCC(=O)N1CCC2=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C21	REAL300017617370	0	46	-1.0	-57.52	391.45	4.26	-53.26
O=C([O-])CCOCCNS(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017617371	0	39	-1.0	-49.04	340.53	2.01	-47.03
O=C([O-])CCOCCNS(=O)(=O)C1=CC=NN1C1CCC1	REAL300017617372	0	39	-1.0	-48.79	332.97	1.92	-46.87
O=C([O-])CCOCCNS(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017617373	0	42	-1.0	-48.08	350.07	2.67	-45.41
O=C([O-])CCOCCNS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017617374	0	36	-3.0	-168.67	347.50	3.45	-165.22
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617375	0	38	-2.0	-99.72	340.26	1.88	-97.84
O=C([O-])CCOCCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017617376	0	34	-3.0	-165.05	317.50	1.50	-163.55
O=C([O-])CCOCCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017617376	1	35	-2.0	-97.32	328.43	0.62	-96.70
O=C([O-])CCOCCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017617377	0	33	-2.0	-96.70	312.55	1.22	-95.48
CC1=C(S(=O)(=O)NCCOCCC(=O)[O-])C(C(=O)[O-])=NN1	REAL300017617378	0	34	-2.0	-103.71	310.08	0.71	-103.00
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617379	0	37	-2.0	-99.61	338.23	3.82	-95.79
O=C([O-])CCOCCNS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017617380	0	31	-2.0	-94.68	310.57	1.49	-93.19
O=C([O-])CCOCCNS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017617381	0	38	-1.0	-49.10	357.48	3.23	-45.87
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017617382	0	38	-1.0	-51.71	341.36	-0.44	-52.15
O=C([O-])CCOCC[N-]S(=O)(=O)C1=C(Br)C=CO1	REAL300017617383	0	28	-2.0	-98.75	290.39	0.60	-98.15
O=C([O-])CCOCCNS(=O)(=O)C1=C(Br)C=CO1	REAL300017617383	1	29	-1.0	-48.24	290.54	0.99	-47.25
O=C([O-])CCOCCNS(=O)(=O)C1=CN=C2CCCCN12	REAL300017617384	0	39	-1.0	-50.77	331.59	2.29	-48.48
COC1=C(F)C=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1F	REAL300017617385	0	36	-1.0	-47.47	336.51	1.87	-45.60
COC1=CC(F)=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1F	REAL300017617386	0	36	-1.0	-47.82	324.59	1.46	-46.36
COC1=CC(C(C)C)=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1C	REAL300017617387	0	48	-1.0	-47.27	394.09	4.45	-42.82
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617388	0	42	-1.0	-48.99	355.46	3.67	-45.32
CC1=CSC(C)=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617389	0	35	-1.0	-46.20	313.33	3.00	-43.20
CC1CC2=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C2O1	REAL300017617390	0	40	-1.0	-50.19	337.88	2.83	-47.36
CC(C)(C)C1=NC=C(S(=O)(=O)NCCOCCC(=O)[O-])S1	REAL300017617391	0	40	-1.0	-47.75	359.30	1.99	-45.76
N#CC1(C2=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C2)CC1	REAL300017617392	0	40	-1.0	-53.81	358.88	4.54	-49.27
COC1=C(F)C=CC(F)=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617393	0	36	-1.0	-49.37	329.17	2.97	-46.40
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-]CCOCCC(=O)[O-]	REAL300017617393	1	35	-2.0	-103.54	325.05	2.60	-100.94
CC1=C(Br)C(S(=O)(=O)NCCOCCC(=O)[O-])=C(C)S1	REAL300017617394	0	35	-1.0	-45.42	335.31	3.71	-41.71
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C21	REAL300017617395	0	49	-1.0	-59.79	399.30	4.37	-55.42
O=C([O-])CCOCCNS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017617396	0	38	-1.0	-50.46	344.31	2.96	-47.50
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C21	REAL300017617397	0	46	-1.0	-60.67	390.19	3.96	-56.71
O=C([O-])CCOCCNS(=O)(=O)C1=CSC=C1Cl	REAL300017617398	0	29	-1.0	-46.43	285.37	1.33	-45.10
CN1N=C(Br)C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617399	0	32	-1.0	-46.75	312.60	0.45	-46.30
O=C([O-])CCOCCNS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017617400	0	34	-1.0	-47.15	324.78	1.52	-45.63
CC1=NN2C=CC=NC2=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617401	0	37	-1.0	-56.44	331.33	1.93	-54.51
O=C([O-])CCOCCNS(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1	REAL300017617402	0	41	-1.0	-46.73	336.41	2.30	-44.43
O=C([O-])CCOCCNS(=O)(=O)C1=CNC2=CC(Br)=CC=C12	REAL300017617403	0	36	-1.0	-49.59	338.62	2.58	-47.01
O=C([O-])CCOCCNS(=O)(=O)C1=CC2=NON=C2C=C1	REAL300017617404	0	33	-1.0	-46.91	305.52	1.11	-45.80
O=C([O-])CCOCCNS(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017617405	0	35	-1.0	-48.44	329.49	3.75	-44.69
O=C([O-])CCOCCNS(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017617406	0	36	-1.0	-49.32	338.54	2.56	-46.76
O=C([O-])CCOCCNS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017617407	0	35	-1.0	-55.34	335.54	2.03	-53.31
CN1N=C(C2CC2)C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617408	0	39	-1.0	-48.36	341.56	2.10	-46.26
CC1=CC(C)=C(S(=O)(=O)NCCOCCC(=O)[O-])C(C)=C1F	REAL300017617409	0	41	-1.0	-46.10	338.77	4.35	-41.75
COC1=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1OC	REAL300017617410	0	40	-1.0	-49.03	338.28	2.12	-46.91
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017617411	0	41	-1.0	-54.19	358.97	-0.45	-54.64
N#CC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C1Br	REAL300017617412	0	33	-1.0	-47.79	331.16	3.23	-44.56
O=C([O-])CCOCCNS(=O)(=O)C1=COC2=CC=CC=C12	REAL300017617413	0	35	-1.0	-49.68	313.58	2.28	-47.40
COC1=CC=C(F)C(S(=O)(=O)NCCOCCC(=O)[O-])=C1OC	REAL300017617414	0	40	-1.0	-50.31	350.07	2.64	-47.67
CN1C=C(S(=O)(=O)NCCOCCC(=O)[O-])C(C2CCCC2)=N1	REAL300017617415	0	45	-1.0	-49.88	364.97	2.60	-47.28
N#CC1=C(S(=O)(=O)NCCOCCC(=O)[O-])C2=CC=CC=C2S1	REAL300017617416	0	36	-1.0	-48.20	341.49	4.25	-43.95
CN1C=C(S(=O)(=O)NCCOCCC(=O)[O-])C(C2CC2)=N1	REAL300017617417	0	39	-1.0	-50.56	334.27	1.70	-48.86
O=C([O-])CCOCCNC(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017617418	0	34	-1.0	-46.33	323.94	5.94	-40.39
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017617419	0	36	-1.0	-49.56	329.89	1.91	-47.65
O=C([O-])CCOCCNS(=O)(=O)C1=CNC2=CC=C(Br)C=C12	REAL300017617420	0	36	-1.0	-50.67	338.55	2.59	-48.08
O=C([O-])CCOCCNS(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017617421	0	35	-1.0	-51.04	320.06	1.55	-49.49
O=C([O-])CCOCC[N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017617421	1	34	-2.0	-107.33	318.06	1.15	-106.18
CN1N=NC2=C(S(=O)(=O)NCCOCCC(=O)[O-])C=CC=C21	REAL300017617422	0	37	-1.0	-55.38	328.99	0.75	-54.63
O=C([O-])CCOCCNS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017617423	0	32	-2.0	-84.71	321.86	1.98	-82.73
CC1=CC(C)=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1Br	REAL300017617424	0	38	-1.0	-46.17	344.84	4.41	-41.76
CC1(C)CCCN(S(=O)(=O)NCCOCCC(=O)[O-])C1	REAL300017617425	0	43	-1.0	-46.51	345.13	2.72	-43.79
O=C([O-])CCOCCNS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017617426	0	38	-1.0	-48.40	358.85	3.46	-44.94
O=C([O-])CCOCCNS(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017617427	0	35	-1.0	-49.95	313.62	2.21	-47.74
CN1C=C(S(=O)(=O)NCCOCCC(=O)[O-])C(C2CCC2)=N1	REAL300017617428	0	42	-1.0	-50.43	362.46	2.70	-47.73
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617429	0	50	-1.0	-46.77	404.77	6.34	-40.43
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017617430	0	38	-1.0	-48.87	361.85	4.20	-44.67
O=C([O-])CCOCCNS(=O)(=O)C1=C(Cl)SC=C1	REAL300017617431	0	29	-1.0	-46.16	285.99	1.44	-44.72
O=C([O-])CCOCCNS(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017617432	0	42	-1.0	-51.49	364.61	2.96	-48.53
O=C([O-])CCOCCNS(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017617433	0	36	-1.0	-48.34	322.22	3.30	-45.04
O=C([O-])CCOCCNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017617434	0	43	-1.0	-48.64	380.40	5.14	-43.50
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1	REAL300017617435	0	45	-1.0	-55.27	380.44	0.73	-54.54
COC1=C(S(=O)(=O)NCCOCCC(=O)[O-])C2=NC=CC=C2C=C1	REAL300017617436	0	41	-1.0	-56.96	356.07	3.54	-53.42
CCCC1=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617437	0	41	-1.0	-47.83	355.03	4.54	-43.29
COC(=O)C1=NN(C)C(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617438	0	38	-1.0	-49.34	346.92	0.67	-48.67
N#CC1=CC=C(F)C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617439	0	33	-1.0	-48.49	302.62	2.14	-46.35
CN1N=C2CCCC2=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617440	0	39	-1.0	-49.35	335.33	1.88	-47.47
O=C([O-])CCOCCNS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017617441	0	36	-1.0	-47.97	347.08	3.67	-44.30
COC(=O)C1=CC2=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C2C=C1	REAL300017617442	0	44	-1.0	-50.46	391.31	5.24	-45.22
CC1=CC=CC(C)=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617443	0	38	-1.0	-46.56	317.32	3.85	-42.71
CC(C)(C)N1N=CC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617444	0	41	-1.0	-47.79	339.29	1.99	-45.80
CC(C)(C)N1C=C(S(=O)(=O)NCCOCCC(=O)[O-])C=N1	REAL300017617445	0	41	-1.0	-50.79	355.13	2.03	-48.76
O=C([O-])CCOCCNS(=O)(=O)C1=CNN=C1C1CCC1	REAL300017617446	0	39	-1.0	-49.62	340.10	1.38	-48.24
CC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CN=C1C(F)(F)F	REAL300017617447	0	37	-1.0	-48.83	341.56	2.14	-46.69
O=C([O-])CCOCCNS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017617448	0	35	-1.0	-46.32	335.78	3.40	-42.92
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(CF)C=C1	REAL300017617449	0	35	-1.0	-48.72	318.62	3.15	-45.57
O=C([O-])CCOCCNS(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017617450	0	32	-1.0	-48.83	311.56	2.84	-45.99
O=C([O-])CCOCCNS(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017617451	0	32	-1.0	-47.91	322.39	2.42	-45.49
O=C([O-])CCOCCNS(=O)(=O)N1CCC(F)(F)CC1	REAL300017617452	0	37	-1.0	-47.34	318.19	1.51	-45.83
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017617453	0	35	-1.0	-46.23	342.54	3.75	-42.48
CC1=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1C	REAL300017617454	0	38	-1.0	-47.20	323.19	3.67	-43.53
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017617455	0	35	-1.0	-52.11	310.58	3.81	-48.30
CCCC(=O)C1=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617456	0	43	-1.0	-55.90	375.22	4.36	-51.54
O=C([O-])CCOCCNS(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017617457	0	43	-1.0	-47.99	359.31	5.40	-42.59
CC1(C)OC(=O)C2=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C21	REAL300017617458	0	42	-1.0	-57.08	370.87	4.01	-53.07
O=C([O-])CCOCCNS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017617459	0	38	-1.0	-47.99	353.05	3.37	-44.62
O=C([O-])CCOCCNS(=O)(=O)N1CC2=CC=CC=C2C1	REAL300017617460	0	38	-1.0	-47.67	333.08	2.77	-44.90
N#CC1=CC=C(OC(F)F)C(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617461	0	37	-1.0	-51.13	341.66	2.84	-48.29
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017617462	0	41	-1.0	-58.66	364.75	2.30	-56.36
O=C([O-])CCOCCNS(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017617463	0	32	-1.0	-49.70	309.91	2.72	-46.98
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC(C2CC2)=C1	REAL300017617464	0	39	-1.0	-48.16	339.84	4.43	-43.73
COC1=C(S(=O)(=O)NCCOCCC(=O)[O-])C=CS1	REAL300017617465	0	33	-1.0	-48.77	306.45	0.84	-47.93
O=C([O-])CCOCCNS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017617466	0	35	-1.0	-48.09	321.95	3.97	-44.12
COC(=O)C1=C(C)SC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617467	0	38	-1.0	-48.69	356.81	2.67	-46.02
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017617468	0	39	-1.0	-47.42	338.12	4.19	-43.23
O=C([O-])CCOCCNS(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017617469	0	42	-1.0	-49.48	356.62	2.74	-46.74
CCC(C)N1N=CC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617470	0	41	-1.0	-47.51	350.59	2.22	-45.29
CNC(=O)NC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1	REAL300017617471	0	41	-1.0	-55.73	361.84	-0.16	-55.89
CS(=O)(=O)C1=CSC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617472	0	35	-1.0	-56.20	344.57	-1.17	-57.37
CN(C1CCCCCC1)S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617473	0	46	-1.0	-46.86	361.28	3.32	-43.54
COC1=CC(F)=C(F)C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617474	0	36	-1.0	-48.10	323.86	2.28	-45.82
CN1C=C(S(=O)(=O)NCCOCCC(=O)[O-])C(C2CCOCC2)=N1	REAL300017617475	0	46	-1.0	-50.87	389.14	1.45	-49.42
CC(F)(F)C1=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617476	0	38	-1.0	-49.85	343.85	3.86	-45.99
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017617477	0	36	-1.0	-50.18	329.89	1.91	-48.27
O=C([O-])CCOCCNS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017617478	0	47	-1.0	-47.65	386.15	4.99	-42.66
COC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])S1	REAL300017617479	0	33	-1.0	-47.43	314.42	0.78	-46.65
CC1=CC(C)=C(S(=O)(=O)NCCOCCC(=O)[O-])C2=NC=CC=C12	REAL300017617480	0	43	-1.0	-53.05	362.09	4.68	-48.37
O=C([O-])CCOCCNS(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017617481	0	40	-1.0	-48.52	344.26	2.32	-46.20
O=C([O-])CCOCCNS(=O)(=O)C1=CN(CCF)N=C1	REAL300017617482	0	35	-1.0	-49.29	323.30	1.03	-48.26
CCOCC1=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617483	0	42	-1.0	-49.42	367.56	3.02	-46.40
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017617484	0	34	-2.0	-102.50	320.00	2.64	-99.86
O=C([O-])CCOCCNS(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1	REAL300017617485	0	34	-2.0	-95.23	329.91	2.98	-92.25
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617486	0	42	-1.0	-49.63	370.32	3.51	-46.12
O=C([O-])CCOCCNS(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017617487	0	45	-1.0	-48.40	377.02	3.28	-45.12
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017617488	0	43	-1.0	-48.36	379.33	5.17	-43.19
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC=C1CF	REAL300017617489	0	35	-1.0	-49.66	310.47	3.40	-46.26
CC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC(C)=C1Br	REAL300017617490	0	38	-1.0	-46.70	348.33	4.07	-42.63
CCN1N=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1Cl	REAL300017617491	0	35	-1.0	-47.69	323.71	0.88	-46.81
O=C([O-])CCOCCNS(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017617492	0	36	-1.0	-49.46	340.80	4.02	-45.44
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)NCCOCCC(=O)[O-])=C2	REAL300017617493	0	38	-1.0	-48.72	375.73	3.55	-45.17
O=C([O-])CCOCC[N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017617494	0	31	-2.0	-99.13	318.44	2.83	-96.30
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017617495	0	34	-1.0	-48.13	324.50	1.27	-46.86
O=C([O-])CCOCC[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017617495	1	33	-2.0	-97.28	329.64	1.20	-96.08
O=C([O-])CCOCCNS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017617496	0	37	-1.0	-54.63	347.09	3.52	-51.11
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017617497	0	37	-1.0	-54.96	343.77	3.32	-51.64
CC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C2=CC=CC=C12	REAL300017617498	0	41	-1.0	-50.21	349.37	5.22	-44.99
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017617499	0	39	-1.0	-50.33	348.58	2.70	-47.63
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C21	REAL300017617500	0	46	-1.0	-50.04	395.22	3.84	-46.20
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017617501	0	32	-1.0	-46.49	310.94	2.63	-43.86
O=C([O-])CCOCC[N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017617501	1	31	-2.0	-97.36	316.17	2.53	-94.83
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)NCCOCCC(=O)[O-])O1	REAL300017617502	0	38	-1.0	-58.80	354.29	-1.38	-60.18
CN1C=C(S(=O)(=O)NCCOCCC(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300017617503	0	42	-1.0	-50.26	357.88	3.24	-47.02
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017617504	0	38	-1.0	-50.31	359.31	-0.07	-50.38
O=C([O-])CCOCCNS(=O)(=O)C=CC1=CC=C(F)C=C1	REAL300017617505	0	36	-1.0	-48.18	328.95	3.58	-44.60
O=C([O-])CCOCCNS(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017617506	0	36	-1.0	-48.09	343.83	4.12	-43.97
O=C([O-])CCOCCNS(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017617507	0	36	-1.0	-47.75	343.83	4.13	-43.62
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017617508	0	36	-1.0	-47.18	334.45	3.63	-43.55
COC(=O)C1CCCCN1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617509	0	43	-1.0	-51.24	352.65	2.97	-48.27
CC1(C)CCC(C)(C)C2=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C21	REAL300017617510	0	54	-1.0	-47.41	420.22	6.50	-40.91
N#CC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017617511	0	35	-1.0	-55.21	336.09	3.14	-52.07
COC1=CC=C(C=C(C)S(=O)(=O)NCCOCCC(=O)[O-])C=C1	REAL300017617512	0	43	-1.0	-48.66	363.97	3.20	-45.46
COC(=O)C=CC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1	REAL300017617513	0	42	-1.0	-51.02	377.29	4.22	-46.80
CCOC(=O)C1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=NN1	REAL300017617514	0	38	-1.0	-50.04	350.83	0.13	-49.91
CCOC(=O)C1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=N[N-]1	REAL300017617514	1	37	-2.0	-90.54	345.44	0.04	-90.50
COC1=CSC(S(=O)(=O)NCCOCCC(=O)[O-])=C1OC	REAL300017617515	0	37	-1.0	-50.11	339.41	0.19	-49.92
CC1(C)[C@@H]2CC[C@@]1(C)CN(C(=O)NCCOCCC(=O)[O-])C2	REAL300017617516	0	49	-1.0	-45.56	358.43	6.88	-38.68
O=C([O-])CCOCCNS(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL300017617517	0	44	-1.0	-46.66	351.09	2.78	-43.88
CN(CCC1=CC=CC=C1)S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617518	0	43	-1.0	-48.71	370.91	4.23	-44.48
O=C([O-])CCOCCNC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1	REAL300017617519	0	43	-1.0	-47.13	367.08	9.04	-38.09
O=C([O-])CCOCCNC(=O)N1CCC(CC2=CC=CC=C2)CC1	REAL300017617520	0	49	-1.0	-46.69	386.97	8.43	-38.26
CC(C)(C)OC(=O)N1CCN(C(=O)NCCOCCC(=O)[O-])CC1	REAL300017617521	0	50	-1.0	-48.07	391.59	4.99	-43.08
COC(=O)C1CCN(C(=O)NCCOCCC(=O)[O-])CC1	REAL300017617522	0	42	-1.0	-49.13	343.42	4.86	-44.27
CN(C(=O)NCCOCCC(=O)[O-])C1CCS(=O)(=O)C1	REAL300017617523	0	39	-1.0	-53.65	328.45	0.89	-52.76
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)NCCOCCC(=O)[O-]	REAL300017617524	0	51	-1.0	-49.08	405.76	5.46	-43.62
COC(=O)C1CN(C(=O)NCCOCCC(=O)[O-])CCO1	REAL300017617525	0	40	-1.0	-48.30	335.61	3.28	-45.02
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017617526	0	36	-1.0	-49.87	339.33	3.12	-46.75
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017617527	0	36	-1.0	-49.31	336.13	1.97	-47.34
CN1N=C2C=CC=CC2=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617528	0	38	-1.0	-49.68	335.05	2.27	-47.41
CC(=O)OC1CCN(C(=O)NCCOCCC(=O)[O-])CC1	REAL300017617529	0	42	-1.0	-48.94	344.57	5.11	-43.83
CN1C=CC2=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C21	REAL300017617530	0	39	-1.0	-50.97	344.35	4.09	-46.88
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017617531	0	35	-1.0	-52.74	320.17	3.88	-48.86
O=C([O-])CCOCCNS(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017617532	0	41	-1.0	-48.17	369.51	2.81	-45.36
O=C([O-])CCOCCNS(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017617533	0	29	-1.0	-44.97	315.71	2.43	-42.54
O=C([O-])CCOCC[N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017617533	1	28	-2.0	-90.55	313.71	2.03	-88.52
CN1N=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1Cl	REAL300017617534	0	32	-1.0	-47.93	301.91	0.02	-47.91
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617535	0	45	-1.0	-50.38	384.42	4.74	-45.64
CC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC2=C1N(C)C(=O)C2(C)C	REAL300017617536	0	49	-1.0	-50.00	409.06	4.23	-45.77
O=C([O-])CCOCCNS(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017617537	0	35	-1.0	-47.30	346.90	3.74	-43.56
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017617538	0	37	-1.0	-51.30	342.08	2.96	-48.34
COC(=O)[C@@H]1CCCN1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617539	0	40	-1.0	-51.36	344.17	1.80	-49.56
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017617540	0	43	-1.0	-49.03	381.06	5.24	-43.79
CC(F)(F)C1=CC=CC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617541	0	38	-1.0	-52.69	327.46	4.34	-48.35
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017617542	0	37	-1.0	-50.59	345.51	0.91	-49.68
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017617543	0	33	-1.0	-49.13	325.80	1.20	-47.93
CC(=O)OC1CCCN(C(=O)NCCOCCC(=O)[O-])C1	REAL300017617544	0	42	-1.0	-53.40	344.63	5.10	-48.30
COCN1N=CC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617545	0	36	-1.0	-50.13	324.65	-1.47	-51.60
CC1=CC(Cl)=NC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617546	0	34	-1.0	-46.01	317.74	1.85	-44.16
C=C(C)COC1=CC=CC(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617547	0	43	-1.0	-50.56	374.31	3.95	-46.61
CCN1C=C(S(=O)(=O)NCCOCCC(=O)[O-])C(C2CC2)=N1	REAL300017617548	0	42	-1.0	-50.24	355.80	2.57	-47.67
CC1=C(S(=O)(=O)NCCOCCC(=O)[O-])C2=NSN=C2C=C1	REAL300017617549	0	36	-1.0	-50.65	328.65	1.72	-48.93
O=C([O-])CCOCCNS(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017617550	0	38	-1.0	-47.77	353.27	5.10	-42.67
CC(=O)OC1CCN(S(=O)(=O)NCCOCCC(=O)[O-])C1	REAL300017617551	0	40	-1.0	-50.50	350.44	1.52	-48.98
O=C([O-])CCOCCNS(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017617552	0	42	-1.0	-47.61	381.56	6.26	-41.35
CCC1=CC(S(=O)(=O)NCCOCCC(=O)[O-])=CC=C1Br	REAL300017617553	0	38	-1.0	-46.37	349.68	4.19	-42.18
CC1=NN(C2CCCC2)C(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617554	0	45	-1.0	-47.71	377.41	3.51	-44.20
O=C([O-])CCOCCNS(=O)(=O)C1=CC(Cl)=CS1	REAL300017617555	0	29	-1.0	-46.42	299.44	1.84	-44.58
COCCC1=CC=C(OC)C(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617556	0	46	-1.0	-50.26	387.73	2.66	-47.60
O=C([O-])CCOCCNS(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017617557	0	38	-1.0	-48.42	337.99	4.64	-43.78
CN1N=C2CCOCC2=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617558	0	40	-1.0	-48.58	341.28	-0.01	-48.59
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC=C1C1CC1	REAL300017617559	0	39	-1.0	-47.78	333.55	4.56	-43.22
CC1(C)CCN(S(=O)(=O)NCCOCCC(=O)[O-])CC1	REAL300017617560	0	43	-1.0	-46.23	341.14	2.30	-43.93
CC(=O)OCC1CCN(S(=O)(=O)NCCOCCC(=O)[O-])CC1	REAL300017617561	0	46	-1.0	-51.09	385.86	3.11	-47.98
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617562	0	46	-1.0	-55.09	399.84	2.61	-52.48
O=C([O-])CCOCCNS(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017617563	0	42	-1.0	-49.09	352.86	0.10	-48.99
COC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C(C)=N1	REAL300017617564	0	38	-1.0	-47.42	333.63	-0.22	-47.64
COC1=NC=C(C)C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617565	0	38	-1.0	-49.24	330.43	0.16	-49.08
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017617566	0	47	-1.0	-49.05	392.52	2.71	-46.34
COC1=NC=C(Cl)C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617567	0	35	-1.0	-47.23	325.72	0.01	-47.22
COC1=NC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1C	REAL300017617568	0	38	-1.0	-48.58	337.95	-0.25	-48.83
CC(C)CN1C=C(S(=O)(=O)NCCOCCC(=O)[O-])C=N1	REAL300017617569	0	41	-1.0	-50.84	353.57	2.47	-48.37
CC1=NN(C(C)C)C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617570	0	41	-1.0	-49.93	354.26	2.03	-47.90
O=C([O-])CCOCCNS(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017617571	0	31	-1.0	-51.71	317.97	0.30	-51.41
N#CC1=C(S(=O)(=O)NCCOCCC(=O)[O-])SC=C1	REAL300017617572	0	30	-1.0	-51.55	298.43	1.52	-50.03
O=C([O-])CCOCCNS(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017617573	0	36	-1.0	-48.05	353.50	4.45	-43.60
CC(C)N1N=CC=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617574	0	38	-1.0	-47.58	332.35	1.58	-46.00
COC(=O)C1=NC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1C	REAL300017617575	0	40	-1.0	-49.83	357.42	1.69	-48.14
N#CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617576	0	35	-1.0	-54.20	328.89	4.21	-49.99
O=C([O-])CCOCCNS(=O)(=O)C1=CC=NN1CC1CC1	REAL300017617577	0	39	-1.0	-47.21	339.24	2.50	-44.71
O=C([O-])CCOCCNS(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017617578	0	39	-1.0	-48.83	345.87	3.59	-45.24
COC1=NOC(CS(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617579	0	35	-1.0	-53.33	322.33	-1.40	-54.73
O=C([O-])CCOCCNS(=O)(=O)N1CCC2=CC=CN=C21	REAL300017617580	0	37	-1.0	-50.99	325.77	2.71	-48.28
CC1=C(S(=O)(=O)NCCOCCC(=O)[O-])C=NN1C(C)C	REAL300017617581	0	41	-1.0	-48.52	353.91	2.13	-46.39
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017617582	0	39	-1.0	-48.92	350.50	4.52	-44.40
O=C([O-])CCOCCNS(=O)(=O)C1=CN=CC(C(F)F)=C1	REAL300017617583	0	34	-1.0	-48.93	317.98	1.35	-47.58
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C1	REAL300017617584	0	46	-1.0	-48.85	399.43	5.89	-42.96
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017617585	0	39	-1.0	-49.74	352.16	4.56	-45.18
O=C([O-])CCOCCNC(=O)N1CCC(C(F)(F)F)CC1	REAL300017617586	0	39	-1.0	-46.06	326.19	5.14	-40.92
O=C([O-])CCOCCNS(=O)(=O)C1=CNC2=CC(Cl)=CC=C12	REAL300017617587	0	36	-1.0	-49.59	334.03	2.47	-47.12
O=C([O-])CCOCCNC(=O)N1CC=C(Br)CC1	REAL300017617588	0	34	-1.0	-45.53	302.12	4.77	-40.76
O=C([O-])CCOCCNS(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017617589	0	35	-1.0	-49.24	321.08	2.95	-46.29
CN(C1CCS(=O)(=O)C1)S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617590	0	40	-1.0	-56.84	348.90	-1.87	-58.71
O=C([O-])CCOCCNS(=O)(=O)N1CC2CCC(C1)O2	REAL300017617591	0	39	-1.0	-46.91	321.87	0.44	-46.47
N#CC1CCN(S(=O)(=O)NCCOCCC(=O)[O-])CC1	REAL300017617592	0	38	-1.0	-51.54	328.93	1.81	-49.73
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017617593	0	41	-2.0	-104.28	364.53	4.77	-99.51
O=C([O-])CCOCCNS(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017617594	0	39	-1.0	-50.77	346.18	4.71	-46.06
CC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C(Cl)=C1Cl	REAL300017617595	0	35	-1.0	-47.10	326.25	3.44	-43.66
O=C([O-])CCOCCNS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017617596	0	36	-1.0	-45.59	334.87	1.88	-43.71
O=C([O-])CCOCCNS(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017617597	0	39	-1.0	-49.28	354.60	3.21	-46.07
O=C([O-])CCOCC[N-]S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017617597	1	38	-2.0	-101.90	356.57	2.98	-98.92
COC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C(C(F)F)=C1	REAL300017617598	0	39	-1.0	-49.25	342.22	2.97	-46.28
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)NCCOCCC(=O)[O-]	REAL300017617599	0	38	-1.0	-47.31	347.86	0.47	-46.84
CC1=CC=C(S(=O)(=O)NCCOCCC(=O)[O-])C2=NC=CC=C12	REAL300017617600	0	40	-1.0	-53.16	340.59	3.98	-49.18
O=C([O-])CCOCCNC(=O)N1CC(OCC2=CC=CC=C2)C1	REAL300017617601	0	44	-1.0	-47.67	374.48	5.54	-42.13
CC(C)(C)OC(=O)NC1CN(C(=O)NCCOCCC(=O)[O-])C1	REAL300017617602	0	47	-1.0	-48.89	385.39	2.23	-46.66
CC(=O)OCC1CCN(C(=O)NCCOCCC(=O)[O-])CC1	REAL300017617603	0	45	-1.0	-50.90	365.97	5.81	-45.09
COC(=O)C1CCCN(C(=O)NCCOCCC(=O)[O-])C1	REAL300017617604	0	42	-1.0	-47.43	343.54	4.86	-42.57
O=C([O-])CCOCCNS(=O)(=O)N1CC=C(Br)CC1	REAL300017617605	0	35	-1.0	-46.97	322.08	2.05	-44.92
CCC1=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C(C(=O)[O-])O1	REAL300017617606	0	37	-2.0	-97.10	343.42	2.81	-94.29
O=C([O-])CCOCCNS(=O)(=O)N1CCC(F)(F)C1	REAL300017617607	0	34	-1.0	-48.42	307.63	0.82	-47.60
CC1=CC=C(OC(C)C)C(S(=O)(=O)NCCOCCC(=O)[O-])=C1	REAL300017617608	0	45	-1.0	-49.24	372.28	4.36	-44.88
CC1=C(S(=O)(=O)NCCOCCC(=O)[O-])C=C(Cl)S1	REAL300017617609	0	32	-1.0	-45.09	316.33	2.78	-42.31
O=C([O-])CCOCCNS(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C12	REAL300017617610	0	39	-1.0	-50.03	356.27	2.96	-47.07
O=C([O-])CCOCCNS(=O)(=O)C1=C2CCCCN2N=C1	REAL300017617611	0	39	-1.0	-48.62	334.77	1.68	-46.94
CN1C=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=N1	REAL300017617612	0	38	-1.0	-44.06	338.54	3.19	-40.87
CCN1C=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017617613	0	44	-2.0	-110.78	392.59	6.27	-104.51
CC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617614	0	41	-1.0	-43.65	355.41	6.15	-37.50
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC(F)=CC(Cl)=C1)C(=O)[O-]	REAL300017617615	0	38	-1.0	-39.54	359.25	6.09	-33.45
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Cl)C(=O)[O-]	REAL300017617616	0	40	-2.0	-102.23	377.90	6.65	-95.58
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017617617	0	40	-2.0	-105.51	376.73	6.49	-99.02
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017617618	0	40	-2.0	-115.10	362.47	6.03	-109.07
CC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017617619	0	43	-2.0	-116.10	378.48	6.57	-109.53
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C(=O)[O-]	REAL300017617620	0	40	-2.0	-104.06	362.46	6.04	-98.02
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1C	REAL300017617621	0	46	-2.0	-111.25	391.38	7.38	-103.87
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(CC(=O)[O-])S1)C(=O)[O-]	REAL300017617622	0	40	-2.0	-100.76	379.15	6.01	-94.75
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617623	0	43	-2.0	-110.68	376.34	6.91	-103.77
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CS1)C(=O)[O-]	REAL300017617624	0	37	-2.0	-104.80	355.66	5.10	-99.70
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617625	0	46	-2.0	-110.06	392.99	7.75	-102.31
CN1C=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017617626	0	41	-2.0	-109.37	371.22	5.40	-103.97
CC1=C(C(=O)[O-])SC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617627	0	40	-2.0	-107.91	373.68	5.75	-102.16
CC1=C(C(=O)[O-])C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C(C)O1	REAL300017617628	0	43	-2.0	-124.66	374.53	6.35	-118.31
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617629	0	43	-2.0	-111.10	370.96	6.77	-104.33
CCC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017617630	0	46	-2.0	-118.94	398.80	7.24	-111.70
CC1=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=CC=C1C(=O)[O-]	REAL300017617631	0	43	-2.0	-103.90	380.22	6.65	-97.25
CC(C)(C)SC[C@H](NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)C(=O)[O-]	REAL300017617632	0	52	-1.0	-52.57	434.43	12.37	-40.20
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(S(N)(=O)=O)C=C1)C(=O)[O-]	REAL300017617633	0	43	-1.0	-48.55	388.25	0.43	-48.12
CC(C)(C)SC[C@H](NS(=O)(=O)CC1=CC=CC=C1C#N)C(=O)[O-]	REAL300017617634	0	42	-1.0	-49.73	376.85	6.40	-43.33
CC1=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017617635	0	46	-1.0	-43.58	397.76	7.22	-36.36
CC1=CC([N+](=O)[O-])=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1C	REAL300017617636	0	46	-1.0	-42.48	394.44	7.60	-34.88
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C2OCCOC2=C1)C(=O)[O-]	REAL300017617637	0	44	-1.0	-46.98	380.59	4.65	-42.33
CC(C)(C)SC[C@H](NS(=O)(=O)C=CC1=CC=CC=C1)C(=O)[O-]	REAL300017617638	0	42	-1.0	-47.55	368.01	6.69	-40.86
CN1C=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C(=O)N(C)C1=O	REAL300017617639	0	44	-1.0	-50.69	383.07	4.51	-46.18
CN1C=C(S(=O)(=O)[N-][C@@H](CSC(C)(C)C)C(=O)[O-])C(=O)N(C)C1=O	REAL300017617639	1	43	-2.0	-133.85	373.21	4.86	-128.99
CC1=NN(C)C(C)=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617640	0	44	-1.0	-48.43	372.75	4.54	-43.89
CC1=NNC(C)=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617641	0	41	-1.0	-44.39	350.07	3.30	-41.09
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)OC2=C1)C(=O)[O-]	REAL300017617642	0	41	-1.0	-42.44	367.85	2.99	-39.45
CC(C)(C)SC[C@H](NS(=O)(=O)CC1=CC=CC=C1)C(=O)[O-]	REAL300017617643	0	41	-1.0	-43.56	355.26	6.14	-37.42
COC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617644	0	42	-1.0	-43.76	363.49	4.78	-38.98
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017617645	0	40	-1.0	-49.98	353.44	6.99	-42.99
CCOC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617646	0	45	-1.0	-44.88	387.46	5.72	-39.16
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(F)C=C1F)C(=O)[O-]	REAL300017617647	0	38	-1.0	-43.87	335.44	5.21	-38.66
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(F)C=C1)C(=O)[O-]	REAL300017617648	0	38	-1.0	-39.86	340.42	5.54	-34.32
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC(F)=C1)C(=O)[O-]	REAL300017617649	0	38	-1.0	-42.01	342.52	5.56	-36.45
CC1=CC(C)=C(C)C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1C	REAL300017617650	0	50	-1.0	-44.92	397.03	8.21	-36.71
CC1=CC(C)=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C(C)=C1	REAL300017617651	0	47	-1.0	-44.38	383.04	7.73	-36.65
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617652	0	53	-1.0	-43.50	421.33	8.59	-34.91
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017617653	0	38	-1.0	-40.76	368.04	6.48	-34.28
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(F)C(F)=C1)C(=O)[O-]	REAL300017617654	0	38	-1.0	-41.43	348.83	5.62	-35.81
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1Cl)C(=O)[O-]	REAL300017617655	0	38	-1.0	-40.78	365.69	6.60	-34.18
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017617656	0	41	-1.0	-40.36	372.75	6.48	-33.88
CC1=CC=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617657	0	41	-1.0	-43.71	355.41	6.14	-37.57
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017617658	0	41	-1.0	-43.87	355.41	6.90	-36.97
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC=C1F)C(=O)[O-]	REAL300017617659	0	38	-1.0	-47.95	329.04	5.15	-42.80
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300017617660	0	38	-1.0	-40.70	350.74	6.00	-34.70
CC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617661	0	43	-1.0	-45.81	374.47	5.87	-39.94
CC1=CC=C(C)C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617662	0	44	-1.0	-42.90	366.53	6.93	-35.97
CC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1C	REAL300017617663	0	44	-1.0	-45.29	374.17	6.74	-38.55
C=CCCCS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617664	0	41	-1.0	-41.43	354.33	5.27	-36.16
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(C#N)C(F)=C1)C(=O)[O-]	REAL300017617665	0	39	-1.0	-40.90	362.83	5.92	-34.98
CC(C)(C)SC[C@H](NS(=O)(=O)CCC1CCOCC1)C(=O)[O-]	REAL300017617666	0	48	-1.0	-41.06	388.68	4.72	-36.34
CC1=CC(C)=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])S1	REAL300017617667	0	41	-1.0	-44.13	362.53	6.02	-38.11
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C2C(=O)CCCC2=C1)C(=O)[O-]	REAL300017617668	0	47	-1.0	-46.16	398.84	7.08	-39.08
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(Cl)C2=NON=C21)C(=O)[O-]	REAL300017617669	0	39	-1.0	-47.34	356.84	4.72	-42.62
CC(C)(C)SC[C@H](NS(=O)(=O)CC1=CC=C(C(F)F)C=C1)C(=O)[O-]	REAL300017617670	0	44	-1.0	-42.61	387.62	7.01	-35.60
CN1C=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C(C(F)(F)F)=N1	REAL300017617671	0	41	-1.0	-46.50	369.74	4.32	-42.18
CN1C=C(S(=O)(=O)[N-][C@@H](CSC(C)(C)C)C(=O)[O-])C(C(F)(F)F)=N1	REAL300017617671	1	40	-2.0	-133.52	366.51	4.55	-128.97
CC1=CC=CC(C)=C1CS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617672	0	47	-1.0	-44.93	388.39	7.43	-37.50
CC(C)(C)SC[C@H](NS(=O)(=O)C1=C(F)C=CS1)C(=O)[O-]	REAL300017617673	0	35	-1.0	-42.81	327.41	4.53	-38.28
CC(C)(C)SC[C@H]([N-]S(=O)(=O)C1=C(F)C=CS1)C(=O)[O-]	REAL300017617673	1	34	-2.0	-135.11	331.86	4.25	-130.86
CC(C)(C)SC[C@H](NS(=O)(=O)CCC1CCOC1)C(=O)[O-]	REAL300017617674	0	45	-1.0	-41.44	370.79	3.93	-37.51
COC(CS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C1=CC=CC=C1	REAL300017617675	0	48	-1.0	-44.43	405.24	5.94	-38.49
CC(C)(C)SC[C@H](NS(=O)(=O)CC1CCCCC1(F)F)C(=O)[O-]	REAL300017617676	0	47	-1.0	-46.31	388.44	6.62	-39.69
CC(C)(C)SC[C@H](NS(=O)(=O)CCOCC1=CC=CC=C1)C(=O)[O-]	REAL300017617677	0	48	-1.0	-44.27	410.78	6.20	-38.07
CC(C)(C)SC[C@H](NS(=O)(=O)CC1CC(F)(F)C1)C(=O)[O-]	REAL300017617678	0	41	-1.0	-38.77	356.83	5.38	-33.39
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(C2CC2)C=C1)C(=O)[O-]	REAL300017617679	0	45	-1.0	-43.78	383.22	7.57	-36.21
COC1=CC=C2C=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])CCC2=C1	REAL300017617680	0	50	-1.0	-46.24	419.94	7.19	-39.05
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(OC2CC2)C=C1)C(=O)[O-]	REAL300017617681	0	46	-1.0	-45.34	396.63	6.46	-38.88
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(F)C(Cl)=C1)C(=O)[O-]	REAL300017617682	0	38	-1.0	-40.68	358.71	6.07	-34.61
CC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617683	0	43	-1.0	-49.58	376.59	5.88	-43.70
CC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C(C)=C1	REAL300017617684	0	44	-1.0	-43.91	369.98	7.04	-36.87
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC(Cl)=C1Cl)C(=O)[O-]	REAL300017617685	0	38	-1.0	-50.56	363.28	6.45	-44.11
COC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017617686	0	44	-1.0	-44.14	391.62	6.25	-37.89
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(C(C)(C)C)C=C1)C(=O)[O-]	REAL300017617687	0	50	-1.0	-43.87	410.22	7.80	-36.07
CC(C)C1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617688	0	47	-1.0	-43.56	394.23	7.41	-36.15
CCC(C)C1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617689	0	50	-1.0	-43.38	412.68	8.07	-35.31
CC(C)(C)SC[C@H](NS(=O)(=O)C1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017617690	0	38	-1.0	-44.41	356.28	6.72	-37.69
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(Cl)S1)C(=O)[O-]	REAL300017617691	0	35	-1.0	-40.76	345.07	5.11	-35.65
CCCC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617692	0	47	-1.0	-43.14	398.39	7.70	-35.44
COC1=CC=CC=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617693	0	42	-1.0	-44.84	346.20	5.58	-39.26
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(F)C(F)=C1F)C(=O)[O-]	REAL300017617694	0	38	-1.0	-46.81	341.71	5.28	-41.53
CC(C)(C)SC[C@H]([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1F)C(=O)[O-]	REAL300017617694	1	37	-2.0	-131.03	346.63	5.97	-125.06
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1)C(=O)[O-]	REAL300017617695	0	38	-1.0	-39.05	369.22	6.56	-32.49
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC=C1Cl)C(=O)[O-]	REAL300017617696	0	38	-1.0	-42.69	343.80	5.95	-36.74
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC(Br)=C1)C(=O)[O-]	REAL300017617697	0	38	-1.0	-40.68	355.29	6.10	-34.58
CC(C)(C)SC[C@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1F)C(=O)[O-]	REAL300017617698	0	37	-2.0	-143.82	341.55	5.50	-138.32
CC(C)(C)SC[C@H](NS(=O)(=O)C1=C(F)C=CC=C1F)C(=O)[O-]	REAL300017617698	1	38	-1.0	-47.86	344.25	5.76	-42.10
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(Cl)N=C1)C(=O)[O-]	REAL300017617699	0	37	-1.0	-42.53	347.96	4.14	-38.39
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC(C#N)=C1)C(=O)[O-]	REAL300017617700	0	39	-1.0	-40.50	354.85	5.87	-34.63
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(C#N)C=C1)C(=O)[O-]	REAL300017617701	0	39	-1.0	-40.36	356.92	5.89	-34.47
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1F)C(=O)[O-]	REAL300017617702	0	38	-1.0	-43.61	346.40	5.73	-37.88
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC=C1C#N)C(=O)[O-]	REAL300017617703	0	39	-1.0	-46.53	353.87	5.78	-40.75
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC=C1Br)C(=O)[O-]	REAL300017617704	0	38	-1.0	-43.42	351.66	6.26	-37.16
CC1=C(C)C(C)=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C(C)=C1C	REAL300017617705	0	53	-1.0	-46.20	410.52	8.67	-37.53
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C2OCCCOC2=C1)C(=O)[O-]	REAL300017617706	0	47	-1.0	-49.71	398.93	5.46	-44.25
CC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017617707	0	43	-1.0	-45.95	378.21	6.67	-39.28
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(C2CCCCC2)C=C1)C(=O)[O-]	REAL300017617708	0	54	-1.0	-43.57	435.86	9.30	-34.27
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1)C(=O)[O-]	REAL300017617709	0	41	-1.0	-40.42	374.86	6.50	-33.92
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C2CCCCC2=C1)C(=O)[O-]	REAL300017617710	0	48	-1.0	-46.22	398.82	7.98	-38.24
COC1=CC=C(OC)C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617711	0	46	-1.0	-45.24	375.69	4.89	-40.35
COC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1OC	REAL300017617712	0	46	-1.0	-47.17	394.84	4.70	-42.47
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C2CCCC2=C1)C(=O)[O-]	REAL300017617713	0	45	-1.0	-46.71	381.62	7.41	-39.30
CC1=NOC(C)=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617714	0	40	-1.0	-43.76	349.18	4.47	-39.29
COC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C(OC)=C1	REAL300017617715	0	46	-1.0	-46.04	377.85	4.81	-41.23
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2CC1)C(=O)[O-]	REAL300017617716	0	46	-1.0	-46.17	390.50	7.89	-38.28
CCC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617717	0	44	-1.0	-43.35	376.90	6.92	-36.43
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC(F)=CC=C1F)C(=O)[O-]	REAL300017617718	0	38	-1.0	-42.18	334.16	5.21	-36.97
CC(C)(C)SC[C@H]([N-]S(=O)(=O)C1=CC(F)=CC=C1F)C(=O)[O-]	REAL300017617718	1	37	-2.0	-137.11	340.46	5.91	-131.20
COC1=CC=C(C)C=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617719	0	45	-1.0	-45.16	367.63	6.24	-38.92
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)CCC2=C1)C(=O)[O-]	REAL300017617720	0	46	-1.0	-43.70	395.92	4.69	-39.01
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)NC2=C1)C(=O)[O-]	REAL300017617721	0	42	-1.0	-42.23	369.75	2.29	-39.94
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)CC2=C1)C(=O)[O-]	REAL300017617722	0	43	-1.0	-43.54	378.12	3.95	-39.59
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1)C(=O)[O-]	REAL300017617723	0	38	-1.0	-41.03	352.84	6.01	-35.02
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(Br)C=C1)C(=O)[O-]	REAL300017617724	0	38	-1.0	-41.04	357.41	6.12	-34.92
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1)C(=O)[O-]	REAL300017617725	0	40	-1.0	-38.77	362.23	6.15	-32.62
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2C=C1)C(=O)[O-]	REAL300017617726	0	44	-1.0	-47.04	381.70	7.82	-39.22
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC=C1)C(=O)[O-]	REAL300017617727	0	38	-1.0	-43.14	334.00	5.48	-37.66
CC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617728	0	45	-1.0	-48.06	390.39	4.35	-43.71
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017617729	0	40	-1.0	-44.63	362.23	6.15	-38.48
CC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617730	0	43	-1.0	-41.12	373.50	6.94	-34.18
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CS1)C(=O)[O-]	REAL300017617731	0	35	-1.0	-43.37	328.03	4.49	-38.88
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC2=CC(F)=CC=C2O1)C(=O)[O-]	REAL300017617732	0	41	-1.0	-46.33	372.29	5.94	-40.39
CC(C)(C)SC[C@H]([N-]S(=O)(=O)C1=CC2=CC(F)=CC=C2O1)C(=O)[O-]	REAL300017617732	1	40	-2.0	-132.70	364.74	6.24	-126.46
CC(C)(C)SC[C@H](NS(=O)(=O)C1=C2OC=CC2=CC=C1)C(=O)[O-]	REAL300017617733	0	41	-1.0	-48.37	351.24	5.67	-42.70
CC(C)(C)SC[C@H](NS(=O)(=O)CCC1CCCC1)C(=O)[O-]	REAL300017617734	0	47	-1.0	-41.08	381.06	6.51	-34.57
CC(C)(C)SC[C@H](NS(=O)(=O)CCC1CCCCC1)C(=O)[O-]	REAL300017617735	0	50	-1.0	-41.14	397.55	7.11	-34.03
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CNN=C1Cl)C(=O)[O-]	REAL300017617736	0	35	-1.0	-46.12	317.75	1.74	-44.38
CC(C)(C)SC[C@H]([N-]S(=O)(=O)C1=CNN=C1Cl)C(=O)[O-]	REAL300017617736	1	34	-2.0	-126.98	331.78	2.00	-124.98
CC1=CC2=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C2C=C1	REAL300017617737	0	47	-1.0	-46.54	401.29	8.42	-38.12
CC(C)(C)SC[C@H](NS(=O)(=O)C1=C(Cl)C=CS1)C(=O)[O-]	REAL300017617738	0	35	-1.0	-41.90	337.46	4.94	-36.96
CC(C)(C)SC[C@H]([N-]S(=O)(=O)C1=C(Cl)C=CS1)C(=O)[O-]	REAL300017617738	1	34	-2.0	-135.66	336.53	5.27	-130.39
CC1=CSC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617739	0	38	-1.0	-43.66	349.68	5.16	-38.50
CC(C)(C)SC[C@H](NS(=O)(=O)CC1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017617740	0	41	-1.0	-47.52	374.05	6.62	-40.90
CC(C)(C)SC[C@H](NS(=O)(=O)C1=C(F)C2=CC=CC=C2C=C1)C(=O)[O-]	REAL300017617741	0	44	-1.0	-52.12	374.05	7.41	-44.71
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C2CCOC2=C1)C(=O)[O-]	REAL300017617742	0	43	-1.0	-47.21	371.90	5.36	-41.85
CC1=CC([N+](=O)[O-])=C(C)C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617743	0	46	-1.0	-42.76	392.48	7.54	-35.22
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C2OCCC(=O)C2=C1)C(=O)[O-]	REAL300017617744	0	45	-1.0	-47.64	389.98	5.23	-42.41
COC1=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=CC=C1Cl	REAL300017617745	0	42	-1.0	-41.60	379.54	5.34	-36.26
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)O2)C(=O)[O-]	REAL300017617746	0	41	-1.0	-41.22	361.50	2.73	-38.49
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC2=C1OC(F)(F)O2)C(=O)[O-]	REAL300017617747	0	41	-1.0	-48.70	363.07	4.84	-43.86
CC1=CC=CC(Cl)=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617748	0	41	-1.0	-42.77	357.24	6.85	-35.92
CC(C)(C)SC[C@H](NS(=O)(=O)[C@@H]1C[C@H]1C1=CC=CC=C1)C(=O)[O-]	REAL300017617749	0	45	-1.0	-44.39	386.09	7.61	-36.78
CC(C)(C)SC[C@H](NS(=O)(=O)CCOCC1CCCC1)C(=O)[O-]	REAL300017617750	0	51	-1.0	-43.91	419.42	5.93	-37.98
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC2=C1OCC2)C(=O)[O-]	REAL300017617751	0	43	-1.0	-48.46	358.90	5.40	-43.06
CC1=CC(F)=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C(F)=C1	REAL300017617752	0	41	-1.0	-46.50	363.57	6.43	-40.07
CC1=CC(F)=C(S(=O)(=O)[N-][C@@H](CSC(C)(C)C)C(=O)[O-])C(F)=C1	REAL300017617752	1	40	-2.0	-142.93	363.58	6.15	-136.78
CC(C)(C)SC[C@H](NS(=O)(=O)CCOCC1CC1)C(=O)[O-]	REAL300017617753	0	45	-1.0	-43.96	385.72	4.76	-39.20
CC(C)(C)SC[C@H](NS(=O)(=O)CC1=CC=C(C#N)C=C1)C(=O)[O-]	REAL300017617754	0	42	-1.0	-40.66	376.12	6.54	-34.12
CN(C)C(=O)C1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617755	0	48	-1.0	-47.63	406.76	5.34	-42.29
COC1=CC=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617756	0	42	-1.0	-45.82	365.61	4.80	-41.02
CC(C)(C)SC[C@H](NS(=O)(=O)CC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300017617757	0	41	-1.0	-42.18	371.83	6.65	-35.53
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1F)C(=O)[O-]	REAL300017617758	0	38	-1.0	-43.01	345.78	5.67	-37.34
CC(C)(C)SC[C@H]([N-]S(=O)(=O)C1=CC(Cl)=CC=C1F)C(=O)[O-]	REAL300017617758	1	37	-2.0	-135.94	348.85	6.43	-129.51
COC1=CC=C(F)C=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617759	0	42	-1.0	-41.22	352.62	5.67	-35.55
CCC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017617760	0	46	-1.0	-47.62	398.66	7.34	-40.28
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC2=CN=CC=C21)C(=O)[O-]	REAL300017617761	0	43	-1.0	-48.36	371.67	6.11	-42.25
CC(=O)NC1=NC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])S1	REAL300017617762	0	41	-1.0	-50.86	380.77	3.00	-47.86
CC(=O)[N-]C1=NC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])S1	REAL300017617762	1	40	-2.0	-106.63	377.76	1.86	-104.77
COC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=N1	REAL300017617763	0	41	-1.0	-43.35	362.93	2.22	-41.13
CC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])O1	REAL300017617764	0	38	-1.0	-47.13	340.70	4.32	-42.81
CC1=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C(C(=O)[O-])S1	REAL300017617765	0	40	-2.0	-109.03	370.35	5.93	-103.10
CC1C(=O)NC2=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C21	REAL300017617766	0	46	-1.0	-42.41	396.97	4.53	-37.88
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C2OCC(=O)NC2=C1)C(=O)[O-]	REAL300017617767	0	44	-1.0	-45.50	386.85	2.73	-42.77
CC(C)CCC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617768	0	53	-1.0	-42.99	437.46	8.98	-34.01
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C2OCCC2=C1)C(=O)[O-]	REAL300017617769	0	43	-1.0	-45.88	372.03	5.34	-40.54
CN1C(=O)CC2=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=CC=C21	REAL300017617770	0	46	-1.0	-44.53	398.93	5.93	-38.60
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C2OC(=O)C=CC2=C1)C(=O)[O-]	REAL300017617771	0	43	-1.0	-43.18	383.81	7.01	-36.17
CN1C(=O)OC2=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=CC=C21	REAL300017617772	0	44	-1.0	-46.21	388.14	5.44	-40.77
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC(F)=CC(F)=C1)C(=O)[O-]	REAL300017617773	0	38	-1.0	-39.21	348.57	5.67	-33.54
CC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])S1	REAL300017617774	0	38	-1.0	-44.41	349.93	5.29	-39.12
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017617775	0	40	-1.0	-45.41	375.80	6.68	-38.73
CC(=O)NCC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])S1	REAL300017617776	0	45	-1.0	-47.00	410.34	3.70	-43.30
CC(=O)NC1=CC=C(C)C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617777	0	48	-1.0	-58.65	407.09	5.27	-53.38
CC(C)(C)SC[C@H](NS(=O)(=O)C1=C(Cl)SC(Cl)=C1)C(=O)[O-]	REAL300017617778	0	35	-1.0	-47.53	357.81	5.59	-41.94
CC(C)(C)SC[C@H]([N-]S(=O)(=O)C1=C(Cl)SC(Cl)=C1)C(=O)[O-]	REAL300017617778	1	34	-2.0	-123.18	355.90	5.37	-117.81
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617779	0	44	-1.0	-43.13	388.78	6.14	-36.99
CNC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617780	0	45	-1.0	-48.64	392.55	3.78	-44.86
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(C(N)=O)C=C1)C(=O)[O-]	REAL300017617781	0	42	-1.0	-48.17	370.61	2.28	-45.89
CCN(CC)S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617782	0	42	-1.0	-42.33	347.70	4.26	-38.07
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])S1	REAL300017617783	0	41	-1.0	-41.62	381.88	5.27	-36.35
CC(C)(C)SC[C@H](NS(=O)(=O)N1CCCCCC1)C(=O)[O-]	REAL300017617784	0	46	-1.0	-42.39	367.71	5.57	-36.82
CCOC(=O)C1=CNN=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617785	0	44	-1.0	-53.63	388.98	4.08	-49.55
CCOC(=O)C1=CNN=C1S(=O)(=O)[N-][C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617785	1	43	-2.0	-147.51	386.54	3.78	-143.73
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CN=C1Cl)C(=O)[O-]	REAL300017617786	0	37	-1.0	-45.23	343.78	4.22	-41.01
CC1=CC2=CC=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C2N=C1	REAL300017617787	0	46	-1.0	-52.10	382.46	7.26	-44.84
COC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C([N+](=O)[O-])=C1	REAL300017617788	0	44	-1.0	-48.15	377.39	6.19	-41.96
COC1=CC(Cl)=CC=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617789	0	42	-1.0	-41.37	362.94	6.11	-35.26
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC(S(N)(=O)=O)=C1)C(=O)[O-]	REAL300017617790	0	43	-1.0	-52.99	390.36	0.47	-52.52
CC(C)(C)SC[C@H](NS(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1)C(=O)[O-]	REAL300017617791	0	43	-1.0	-39.09	383.48	6.81	-32.28
CC(C)(C)SC[C@H](NS(=O)(=O)N1CCOCC1)C(=O)[O-]	REAL300017617792	0	41	-1.0	-38.87	332.24	1.93	-36.94
CC(C)(C)SC[C@H](NS(=O)(=O)CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017617793	0	41	-1.0	-40.16	361.67	6.21	-33.95
CC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C(Cl)=C1	REAL300017617794	0	41	-1.0	-52.57	369.00	6.67	-45.90
CC(C)(C)SC[C@H](NS(=O)(=O)C1=C(Cl)N=C2SC=CN21)C(=O)[O-]	REAL300017617795	0	38	-1.0	-50.30	367.15	5.60	-44.70
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(S(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017617796	0	44	-1.0	-46.59	396.82	3.01	-43.58
CC(C)(C)SC[C@H](NS(=O)(=O)N1CCCCC1)C(=O)[O-]	REAL300017617797	0	43	-1.0	-42.42	354.33	4.76	-37.66
CC(C)(C)SC[C@H](NS(=O)(=O)N1CCCC1)C(=O)[O-]	REAL300017617798	0	40	-1.0	-43.83	338.35	3.85	-39.98
CC1=CC(F)=CC=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617799	0	41	-1.0	-40.08	354.55	6.43	-33.65
CC(C)(C)SC[C@H](NS(=O)(=O)N1CCC2=CC=CC=C2C1)C(=O)[O-]	REAL300017617800	0	47	-1.0	-43.53	392.50	6.85	-36.68
CC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C2=CC=CN=C12	REAL300017617801	0	46	-1.0	-48.01	392.09	6.81	-41.20
CC1=CC([N+](=O)[O-])=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1C	REAL300017617802	0	46	-1.0	-50.70	392.65	8.21	-42.49
CCOC(=O)C1CCCN(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C1	REAL300017617803	0	52	-1.0	-45.65	430.07	6.29	-39.36
CC1CCN(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])CC1	REAL300017617804	0	46	-1.0	-42.63	375.07	5.34	-37.29
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(F)C=C1Cl)C(=O)[O-]	REAL300017617805	0	38	-1.0	-47.83	353.98	6.07	-41.76
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017617806	0	40	-1.0	-45.14	370.27	7.51	-37.63
CC(C)(C)SC[C@H]([N-]S(=O)(=O)C1=CC(Cl)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017617806	1	39	-2.0	-134.39	364.75	7.52	-126.87
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1C#N)C(=O)[O-]	REAL300017617807	0	39	-1.0	-43.57	370.12	6.34	-37.23
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017617808	0	44	-1.0	-57.00	396.82	3.03	-53.97
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC=C1C1=CC=CC=C1)C(=O)[O-]	REAL300017617809	0	48	-1.0	-47.13	399.37	9.32	-37.81
CC1CC(C)CN(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C1	REAL300017617810	0	49	-1.0	-51.31	385.95	5.46	-45.85
CCOC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617811	0	47	-1.0	-46.19	412.76	7.07	-39.12
CC(C)(C)SC[C@H](NS(=O)(=O)CCCS(C)(=O)=O)C(=O)[O-]	REAL300017617812	0	43	-1.0	-48.67	380.48	1.45	-47.22
COC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C(C)=C1C	REAL300017617813	0	48	-1.0	-44.48	393.81	6.29	-38.19
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC2=CC=CN=C2C=C1)C(=O)[O-]	REAL300017617814	0	43	-1.0	-46.43	374.98	5.86	-40.57
COC1=CC(F)=CC(F)=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617815	0	42	-1.0	-43.27	370.87	5.95	-37.32
COC1=CC(F)=CC(F)=C1S(=O)(=O)[N-][C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617815	1	41	-2.0	-136.93	364.27	6.10	-130.83
CC1=CC(C#N)=CC=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617816	0	42	-1.0	-39.24	368.13	6.71	-32.53
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(C#N)C=C1F)C(=O)[O-]	REAL300017617817	0	39	-1.0	-43.02	350.43	5.61	-37.41
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1C	REAL300017617818	0	47	-1.0	-43.54	406.55	6.74	-36.80
COC(=O)CCN(C)S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617819	0	45	-1.0	-44.82	389.81	4.41	-40.41
CN(C1CCOCC1)S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617820	0	47	-1.0	-50.62	381.44	3.48	-47.14
CC(C)(C)SC[C@H](NS(=O)(=O)N1CC2CCC1C2)C(=O)[O-]	REAL300017617821	0	44	-1.0	-44.27	361.89	5.00	-39.27
CC1=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=NN1C1=CC=CC=N1	REAL300017617822	0	47	-1.0	-50.77	404.17	6.68	-44.09
CCN1N=C(C)C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1C	REAL300017617823	0	47	-1.0	-47.70	394.22	5.43	-42.27
CC(C)N1C=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=N1	REAL300017617824	0	44	-1.0	-47.85	380.86	4.59	-43.26
CC(C)CN1C=NC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617825	0	47	-1.0	-47.82	398.55	6.42	-41.40
CC(C)N1C=NC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617826	0	44	-1.0	-50.77	379.46	5.85	-44.92
CC(C)C1=NC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=CN1	REAL300017617827	0	44	-1.0	-55.40	374.36	4.44	-50.96
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC=C1C(C)(C)C)C(=O)[O-]	REAL300017617828	0	50	-1.0	-44.69	381.84	8.20	-36.49
CN1N=NN=C1C1=CC=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617829	0	46	-1.0	-53.23	400.49	4.90	-48.33
CC1=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C(N)=NO1	REAL300017617830	0	39	-1.0	-42.03	340.44	2.88	-39.15
CC1=C(S(=O)(=O)[N-][C@@H](CSC(C)(C)C)C(=O)[O-])C(N)=NO1	REAL300017617830	1	38	-2.0	-120.34	333.06	3.21	-117.13
CC(C)(C)SC[C@H](NS(=O)(=O)CCCOCC1=CC=CC=C1)C(=O)[O-]	REAL300017617831	0	51	-1.0	-41.75	432.28	6.98	-34.77
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CNC2=CC=CC(F)=C21)C(=O)[O-]	REAL300017617832	0	42	-1.0	-52.39	374.49	5.62	-46.77
CC(C)(C)SC[C@H](NS(=O)(=O)C1=C2N=CSC2=CC=C1)C(=O)[O-]	REAL300017617833	0	40	-1.0	-48.55	353.18	5.34	-43.21
CC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=N1	REAL300017617834	0	40	-1.0	-46.17	352.70	4.34	-41.83
CC(C)(C)SC[C@H]([N-]S(=O)(=O)C1=C(Cl)C=CC(F)=C1F)C(=O)[O-]	REAL300017617835	0	37	-2.0	-136.28	356.03	6.04	-130.24
CC(C)(C)SC[C@H](NS(=O)(=O)C1=C(Cl)C=CC(F)=C1F)C(=O)[O-]	REAL300017617835	1	38	-1.0	-45.98	358.03	6.34	-39.64
CC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C(Cl)=N1	REAL300017617836	0	40	-1.0	-44.80	360.56	4.65	-40.15
CC(C)(C)SC[C@H](NS(=O)(=O)CC1=CC=C(F)C=C1C#N)C(=O)[O-]	REAL300017617837	0	42	-1.0	-43.74	380.09	6.44	-37.30
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CN=C(Cl)C(F)=C1)C(=O)[O-]	REAL300017617838	0	37	-1.0	-39.02	353.84	4.17	-34.85
COC1=NC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1Cl	REAL300017617839	0	41	-1.0	-41.73	379.36	2.72	-39.01
CC(C)(C)CS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617840	0	43	-1.0	-41.89	349.92	5.35	-36.54
CC1=CC(C)=CC(CS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617841	0	47	-1.0	-45.40	401.26	7.50	-37.90
COCC1=CC=C(OC)C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617842	0	49	-1.0	-47.10	403.15	5.01	-42.09
CNC(=O)C1=CC=C(CS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617843	0	48	-1.0	-46.50	411.74	4.42	-42.08
CC1=CC(F)=CC=C1CS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617844	0	44	-1.0	-41.32	380.61	6.83	-34.49
CC1CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])CCO1	REAL300017617845	0	45	-1.0	-40.08	359.34	3.75	-36.33
CC(COC1CCCC1)CS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617846	0	54	-1.0	-40.86	435.50	6.82	-34.04
CCOCC(C)CS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617847	0	47	-1.0	-40.00	387.36	4.72	-35.28
CC(CC#N)N(C)S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617848	0	43	-1.0	-47.16	365.19	4.56	-42.60
COCCN(CCC#N)S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617849	0	47	-1.0	-37.90	396.89	3.91	-33.99
CC(C)(C)SC[C@H]([N-]S(=O)(=O)C1=C(F)C(F)=CC(F)=C1F)C(=O)[O-]	REAL300017617850	0	37	-2.0	-133.30	349.64	6.17	-127.13
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2N=C1)C(=O)[O-]	REAL300017617851	0	43	-1.0	-50.10	377.29	5.88	-44.22
CC(C)(C)SC[C@H](NS(=O)(=O)CC1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017617852	0	41	-1.0	-46.30	370.05	6.27	-40.03
CCN(CC(C)C#N)S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617853	0	46	-1.0	-42.68	381.54	5.07	-37.61
CC(C#N)CN(C)S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617854	0	43	-1.0	-42.29	371.03	4.80	-37.49
CC(C)(C)SC[C@H](NS(=O)(=O)CCC1=CC=CS1)C(=O)[O-]	REAL300017617855	0	41	-1.0	-41.98	366.99	6.01	-35.97
CC1=CC=C(CS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1C	REAL300017617856	0	47	-1.0	-45.40	396.85	7.39	-38.01
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C2OC(F)(F)OC2=C1)C(=O)[O-]	REAL300017617857	0	41	-1.0	-38.53	373.60	4.58	-33.95
CC1=C(C(=O)N(C)C)OC=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617858	0	48	-1.0	-48.07	405.60	4.27	-43.80
CC(C)(C)SC[C@H](NS(=O)(=O)CCC1=CC=C2OCCC2=C1)C(=O)[O-]	REAL300017617859	0	49	-1.0	-44.99	415.91	6.80	-38.19
CC(C)(C)SC[C@H](NS(=O)(=O)CC1(CC#N)CC1)C(=O)[O-]	REAL300017617860	0	42	-1.0	-48.85	368.77	5.72	-43.13
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CN=C2ON=C(C3CC3)C2=C1)C(=O)[O-]	REAL300017617861	0	46	-1.0	-43.58	405.15	4.05	-39.53
CN1N=NC=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617862	0	37	-1.0	-43.90	323.06	1.64	-42.26
CC1=CC=C(CS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C(F)=C1	REAL300017617863	0	44	-1.0	-48.07	385.16	6.88	-41.19
CC(C(=O)N(C)C)S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617864	0	44	-1.0	-60.31	367.67	3.12	-57.19
CC(C)(C)SC[C@H](NS(=O)(=O)CCC1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017617865	0	51	-1.0	-43.43	423.42	8.75	-34.68
CC(C)(C)SC[C@H](NS(=O)(=O)CC1=NOC(C(C)(C)C)=C1)C(=O)[O-]	REAL300017617866	0	49	-1.0	-44.28	413.38	6.16	-38.12
CC(C)(C)SC[C@H](NS(=O)(=O)CCC1CCC1)C(=O)[O-]	REAL300017617867	0	44	-1.0	-40.89	365.09	5.98	-34.91
CC(C)(C)CCCS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617868	0	49	-1.0	-41.48	396.75	6.40	-35.08
CC(C)(C)SC[C@H](NS(=O)(=O)CC1CCCS(=O)(=O)C1)C(=O)[O-]	REAL300017617869	0	47	-1.0	-47.79	392.66	2.60	-45.19
CCCC1=CC=C(Cl)C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617870	0	47	-1.0	-44.90	413.89	8.28	-36.62
CC1=C(CCS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])SC=N1	REAL300017617871	0	43	-1.0	-43.67	383.90	4.69	-38.98
COCC1(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])CC1	REAL300017617872	0	42	-1.0	-42.36	352.95	4.61	-37.75
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC2=CC=CC=C21)C(=O)[O-]	REAL300017617873	0	44	-1.0	-46.83	371.76	7.69	-39.14
CC(C)(C)SC[C@H](NS(=O)(=O)CC1=CC=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017617874	0	43	-1.0	-52.64	379.12	7.37	-45.27
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(C2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017617875	0	48	-1.0	-46.69	410.30	8.90	-37.79
CC1=CC=C(F)C=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617876	0	41	-1.0	-40.66	351.53	6.33	-34.33
CCC(C)(C)C1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617877	0	53	-1.0	-44.00	424.45	8.27	-35.73
CC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1Cl	REAL300017617878	0	41	-1.0	-41.53	369.47	6.58	-34.95
CC(C)OC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617879	0	48	-1.0	-44.89	405.37	6.34	-38.55
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC(F)=C(F)C(F)=C1)C(=O)[O-]	REAL300017617880	0	38	-1.0	-36.92	353.00	5.66	-31.26
CC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C(F)=C1	REAL300017617881	0	41	-1.0	-48.05	351.09	5.90	-42.15
CC1=CC=CC=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617882	0	41	-1.0	-43.20	348.58	6.38	-36.82
CC1=NC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=CN1C	REAL300017617883	0	41	-1.0	-53.17	359.29	4.43	-48.74
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC(F)=C(F)C=C1F)C(=O)[O-]	REAL300017617884	0	38	-1.0	-39.10	341.74	5.27	-33.83
CC(C)(C)SC[C@H]([N-]S(=O)(=O)C1=CC(F)=C(F)C=C1F)C(=O)[O-]	REAL300017617884	1	37	-2.0	-126.50	346.76	5.96	-120.54
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC2=NON=C21)C(=O)[O-]	REAL300017617885	0	39	-1.0	-51.48	339.87	4.58	-46.90
CC1=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=CC=C1F	REAL300017617886	0	41	-1.0	-41.55	362.83	6.20	-35.35
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC2=CC=CN=C21)C(=O)[O-]	REAL300017617887	0	43	-1.0	-51.57	360.86	6.61	-44.96
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CC(Cl)=C1F)C(=O)[O-]	REAL300017617888	0	38	-1.0	-47.53	345.32	5.66	-41.87
COC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617889	0	44	-1.0	-39.85	374.44	6.26	-33.59
CC1=CC=C(F)C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617890	0	41	-1.0	-47.98	350.46	5.82	-42.16
COC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1F	REAL300017617891	0	42	-1.0	-46.15	371.83	4.87	-41.28
CC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1F	REAL300017617892	0	41	-1.0	-41.77	360.73	6.19	-35.58
CC(C)(C)SC[C@H]([N-]S(=O)(=O)C1=C(F)C=C(F)C=C1F)C(=O)[O-]	REAL300017617893	0	37	-2.0	-131.26	348.57	5.54	-125.72
CC(C)(C)SC[C@H](NS(=O)(=O)C1=C(F)C=C(F)C=C1F)C(=O)[O-]	REAL300017617893	1	38	-1.0	-41.72	350.60	5.83	-35.89
CN1C=NC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617894	0	38	-1.0	-52.61	340.12	4.60	-48.01
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=CN=C1)C(=O)[O-]	REAL300017617895	0	37	-1.0	-43.30	331.11	3.71	-39.59
CC(C)(C)SC[C@H](NS(=O)(=O)CCCC#N)C(=O)[O-]	REAL300017617896	0	38	-1.0	-40.78	337.69	4.42	-36.36
CC1CCCCN1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617897	0	46	-1.0	-41.59	360.93	5.49	-36.10
CC(C)N(C)S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617898	0	42	-1.0	-40.48	345.22	3.98	-36.50
CCCN(CCC)S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617899	0	48	-1.0	-42.60	390.16	5.76	-36.84
CN(CCC#N)S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617900	0	40	-1.0	-42.61	355.56	4.15	-38.46
CC(C)(C)SC[C@H](NS(=O)(=O)CC1=CC=CC(C#N)=C1)C(=O)[O-]	REAL300017617901	0	42	-1.0	-43.55	376.10	6.53	-37.02
CC(C)(C)SC[C@H](NS(=O)(=O)CCC1=CC=CC=C1)C(=O)[O-]	REAL300017617902	0	44	-1.0	-43.48	379.92	6.95	-36.53
COC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C2=CC=CC=C12	REAL300017617903	0	48	-1.0	-49.43	405.69	7.23	-42.20
CC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1C(N)=O	REAL300017617904	0	45	-1.0	-43.42	386.34	2.98	-40.44
COC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1C(N)=O	REAL300017617905	0	46	-1.0	-47.35	397.93	2.87	-44.48
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617906	0	43	-1.0	-38.24	373.48	6.93	-31.31
CC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C(F)=C1	REAL300017617907	0	45	-1.0	-61.73	385.10	4.05	-57.68
CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617908	0	43	-1.0	-42.76	370.73	6.85	-35.91
CCOC(=O)C1CCN(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])CC1	REAL300017617909	0	52	-1.0	-42.30	430.70	6.29	-36.01
CN1C=NC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1Cl	REAL300017617910	0	38	-1.0	-49.51	352.97	5.03	-44.48
CN1C=NC(S(=O)(=O)[N-][C@@H](CSC(C)(C)C)C(=O)[O-])=C1Cl	REAL300017617910	1	37	-2.0	-141.08	344.10	5.40	-135.68
CCCCN(C)S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617911	0	45	-1.0	-40.70	377.44	5.19	-35.51
CCC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617912	0	46	-1.0	-41.43	392.84	7.85	-33.58
CC(C)CC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617913	0	50	-1.0	-44.40	417.27	8.19	-36.21
COCCC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617914	0	48	-1.0	-44.54	412.67	6.01	-38.53
COCCN(CCOC)S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617915	0	50	-1.0	-42.42	407.06	2.79	-39.63
CC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617916	0	41	-1.0	-40.31	361.89	6.78	-33.53
COC(=O)C1=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=CN1	REAL300017617917	0	42	-1.0	-49.72	379.50	3.85	-45.87
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(F)C=C1C#N)C(=O)[O-]	REAL300017617918	0	39	-1.0	-41.91	360.23	5.84	-36.07
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1C#N)C(=O)[O-]	REAL300017617919	0	39	-1.0	-40.87	365.54	6.11	-34.76
CC1=C(F)C=CC=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617920	0	41	-1.0	-42.40	353.75	6.40	-36.00
COC(=O)CN1C=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=N1	REAL300017617921	0	44	-1.0	-52.34	395.48	4.29	-48.05
CCC1=NC2=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=CC=C2O1	REAL300017617922	0	46	-1.0	-47.14	401.25	3.91	-43.23
COC(=O)C1=CC(F)=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617923	0	44	-1.0	-43.36	397.30	6.21	-37.15
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617924	0	53	-1.0	-48.15	428.83	6.52	-41.63
CC1=CC=C(CS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1F	REAL300017617925	0	44	-1.0	-43.03	385.16	6.88	-36.15
COCCC(C)S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617926	0	44	-1.0	-52.76	363.77	3.63	-49.13
CCC(C)CS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617927	0	43	-1.0	-41.68	353.98	5.32	-36.36
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(CC#N)C=C1)C(=O)[O-]	REAL300017617928	0	42	-1.0	-45.52	376.26	6.65	-38.87
CC(C)(C)SC[C@H](NS(=O)(=O)N1CCC2(CCCCC2)CC1)C(=O)[O-]	REAL300017617929	0	56	-1.0	-43.22	423.23	7.19	-36.03
CC1=NC2=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=CC=C2C=C1	REAL300017617930	0	46	-1.0	-51.93	380.27	7.09	-44.84
CC(C)(C)SC[C@H](NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017617931	0	46	-1.0	-52.04	396.27	7.32	-44.72
CCN(CC1CC1)S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617932	0	46	-1.0	-40.92	381.70	5.91	-35.01
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CN(C2CCOCC2)N=C1)C(=O)[O-]	REAL300017617933	0	49	-1.0	-46.51	413.26	4.04	-42.47
CCCN1C=NC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617934	0	44	-1.0	-49.95	381.33	6.21	-43.74
CC(C)(C)SC[C@H](NS(=O)(=O)C1=C(C#N)SC=C1)C(=O)[O-]	REAL300017617935	0	36	-1.0	-46.35	328.19	4.19	-42.16
CC(C)(C)SC[C@H](NS(=O)(=O)CC1CCC(F)CC1)C(=O)[O-]	REAL300017617936	0	47	-1.0	-42.79	379.15	6.59	-36.20
CC1=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=CC=C1Cl	REAL300017617937	0	41	-1.0	-40.66	369.47	6.57	-34.09
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1)C(=O)[O-]	REAL300017617938	0	44	-1.0	-51.92	382.12	6.46	-45.46
CC(C)(C)SC[C@H](NS(=O)(=O)CC1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017617939	0	41	-1.0	-42.34	375.31	6.66	-35.68
CC1=CC(C(N)=O)=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617940	0	45	-1.0	-51.12	392.03	2.94	-48.18
CCC1(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])CC1	REAL300017617941	0	41	-1.0	-40.81	338.14	5.15	-35.66
CCC1CCN(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])CC1	REAL300017617942	0	49	-1.0	-42.76	393.59	5.99	-36.77
CC(C)(C)SC[C@H](NS(=O)(=O)CCC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017617943	0	44	-1.0	-41.14	383.17	6.99	-34.15
CC(C)(C)SC[C@H](NS(=O)(=O)CCC1=CC=CC=C1F)C(=O)[O-]	REAL300017617944	0	44	-1.0	-46.89	385.50	6.99	-39.90
CC(C)(C)SC[C@H](NS(=O)(=O)CCC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017617945	0	44	-1.0	-44.14	389.43	7.30	-36.84
COC1CCN(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])CC1	REAL300017617946	0	47	-1.0	-40.30	386.10	3.76	-36.54
CCC(C)OC1=CC=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617947	0	51	-1.0	-43.87	424.03	7.15	-36.72
CC(CC(F)(F)F)CS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617948	0	43	-1.0	-38.46	366.69	5.63	-32.83
COC1=CC(F)=CC=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617949	0	42	-1.0	-41.54	354.80	5.58	-35.96
COC(=O)C1=C(C)C=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])O1	REAL300017617950	0	44	-1.0	-47.11	393.54	4.87	-42.24
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-][C@@H](CSC(C)(C)C)C(=O)[O-])O1	REAL300017617950	1	43	-2.0	-128.49	391.10	4.56	-123.93
CCC1=NC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=CN1CC1CC1	REAL300017617951	0	51	-1.0	-54.99	425.98	8.20	-46.79
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CN=C(C2CC2)S1)C(=O)[O-]	REAL300017617952	0	41	-1.0	-44.31	375.85	5.01	-39.30
CC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017617953	0	46	-1.0	-44.71	396.77	7.91	-36.80
CN1N=CC(C2CC2)=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617954	0	45	-1.0	-43.14	380.42	5.34	-37.80
COC(CS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C1=CC=C(F)C=C1	REAL300017617955	0	48	-1.0	-42.50	414.60	6.15	-36.35
CC(C)(C)SC[C@H](NS(=O)(=O)CC1(C(F)F)CCCC1)C(=O)[O-]	REAL300017617956	0	47	-1.0	-45.39	378.03	6.77	-38.62
CCOC1(CS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])CCOCC1	REAL300017617957	0	52	-1.0	-41.66	409.09	4.19	-37.47
CCOC(CS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C1CC1	REAL300017617958	0	48	-1.0	-44.11	398.72	5.78	-38.33
CC1=NC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])N1C	REAL300017617959	0	41	-1.0	-45.07	353.19	4.49	-40.58
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617960	0	41	-1.0	-41.84	376.70	4.16	-37.68
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617961	0	44	-1.0	-46.84	389.88	7.16	-39.68
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CN(C2CCOC2)N=C1)C(=O)[O-]	REAL300017617962	0	46	-1.0	-43.80	394.16	3.26	-40.54
COC1=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017617963	0	44	-1.0	-42.27	391.65	6.24	-36.03
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617964	0	44	-1.0	-40.15	383.86	7.26	-32.89
COCCN1C=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=N1	REAL300017617965	0	45	-1.0	-46.48	395.86	3.12	-43.36
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617966	0	51	-1.0	-48.27	426.18	6.95	-41.32
CC(C)(C)CCS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617967	0	46	-1.0	-42.16	375.25	5.64	-36.52
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1)C(=O)[O-]	REAL300017617968	0	45	-1.0	-48.96	400.47	6.04	-42.92
CC(C)(C)SC[C@H](NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1)C(=O)[O-]	REAL300017617969	0	46	-1.0	-43.35	408.15	7.62	-35.73
CC(C)(C)SC[C@H](NS(=O)(=O)CC1CCOCC1)C(=O)[O-]	REAL300017617970	0	45	-1.0	-41.87	368.55	4.17	-37.70
CC(C)(C)SC[C@H](NS(=O)(=O)CC1=CC=C(F)C=C1F)C(=O)[O-]	REAL300017617971	0	41	-1.0	-42.53	366.98	6.24	-36.29
CC1CCN(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C1	REAL300017617972	0	43	-1.0	-42.65	358.63	4.50	-38.15
COCC1=CC=CC=C1S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617973	0	45	-1.0	-44.03	378.22	5.53	-38.50
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1)C(=O)[O-]	REAL300017617974	0	41	-1.0	-47.35	380.07	4.56	-42.79
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1)C(=O)[O-]	REAL300017617975	0	49	-1.0	-46.67	413.54	6.76	-39.91
COC(=O)C(C)CS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617976	0	43	-1.0	-47.24	369.46	4.70	-42.54
CCC1=CC=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617977	0	44	-1.0	-44.70	378.99	6.92	-37.78
CCC1=CC=C(CS(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617978	0	47	-1.0	-44.44	401.42	7.63	-36.81
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617979	0	43	-1.0	-48.06	386.61	6.44	-41.62
CC(C)CN(C)S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617980	0	45	-1.0	-40.50	370.93	5.23	-35.27
CN(C1CCCC1)S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617981	0	46	-1.0	-41.65	365.20	5.10	-36.55
CCCN(C)S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-]	REAL300017617982	0	42	-1.0	-41.41	356.20	4.41	-37.00
CC(C)(C)SC[C@H](NS(=O)(=O)CC1=C(F)C=CC=C1F)C(=O)[O-]	REAL300017617983	0	41	-1.0	-50.13	369.06	6.23	-43.90
CC(C)(C)SC[C@H](NS(=O)(=O)N1CCOC(C)(C)C1)C(=O)[O-]	REAL300017617984	0	47	-1.0	-42.42	381.70	3.79	-38.63
COC1=C(C)C=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1C	REAL300017617985	0	48	-1.0	-46.24	409.68	6.37	-39.87
CC(C)COC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617986	0	51	-1.0	-44.84	429.06	7.22	-37.62
CCCOC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617987	0	48	-1.0	-43.40	406.85	6.50	-36.90
COC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1Cl	REAL300017617988	0	42	-1.0	-43.70	379.54	5.34	-38.36
COC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1C	REAL300017617989	0	45	-1.0	-43.96	383.58	5.52	-38.44
CC1=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=CC=C1OC(C)C	REAL300017617990	0	51	-1.0	-45.51	425.46	7.09	-38.42
COC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C(C)=C1	REAL300017617991	0	45	-1.0	-43.08	374.19	5.55	-37.53
COCCOC1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])C=C1	REAL300017617992	0	49	-1.0	-48.21	421.08	5.00	-43.21
CC(C)(C)SC[C@H](NS(=O)(=O)CC1=CC=CC=C1F)C(=O)[O-]	REAL300017617993	0	41	-1.0	-46.11	360.59	6.18	-39.93
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1	REAL300017617994	0	48	-1.0	-43.32	408.66	5.33	-37.99
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(C#N)C(Cl)=C1)C(=O)[O-]	REAL300017617995	0	39	-1.0	-38.95	370.21	6.28	-32.67
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])=C1C	REAL300017617996	0	46	-1.0	-48.10	382.76	8.34	-39.76
CC(C)(C)SC[C@H](NS(=O)(=O)C1=CC=C(Cl)C(C#N)=C1)C(=O)[O-]	REAL300017617997	0	39	-1.0	-41.03	372.36	6.31	-34.72
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])O1	REAL300017617998	0	41	-1.0	-46.21	375.65	4.29	-41.92
COC(=O)C1=CC=C(S(=O)(=O)[N-][C@@H](CSC(C)(C)C)C(=O)[O-])O1	REAL300017617998	1	40	-2.0	-129.36	368.10	4.58	-124.78
CC1=NC(C)=C(S(=O)(=O)N[C@@H](CSC(C)(C)C)C(=O)[O-])S1	REAL300017617999	0	40	-1.0	-43.71	360.98	4.11	-39.60
CC(C)(C)SC[C@H](NS(=O)(=O)CC1CCCC1)C(=O)[O-]	REAL300017618000	0	44	-1.0	-41.99	361.65	5.89	-36.10
CC1=CC=C(CS(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1F	REAL300017619609	0	38	-1.0	-43.09	328.54	5.65	-37.44
N#CCC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619610	0	36	-1.0	-45.05	321.46	5.39	-39.66
COC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CC(F)=C1F	REAL300017619611	0	38	-1.0	-41.10	334.66	5.39	-35.71
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2)C1CC1	REAL300017619612	0	44	-1.0	-45.08	360.13	5.54	-39.54
O=C([O-])C[C@@H](NS(=O)(=O)N1CCC2(CCCCC2)CC1)C1CC1	REAL300017619613	0	50	-1.0	-40.91	365.94	6.24	-34.67
CC1=NC2=C(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)C=CC=C2C=C1	REAL300017619614	0	40	-1.0	-50.40	338.81	5.49	-44.91
O=C([O-])C[C@@H](NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-])C1CC1	REAL300017619615	0	40	-1.0	-47.95	342.97	6.13	-41.82
O=C([O-])C[C@@H](NS(=O)(=O)C1=CN(C2CCOCC2)N=C1)C1CC1	REAL300017619616	0	43	-1.0	-43.69	358.12	2.76	-40.93
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619617	0	46	-1.0	-42.82	399.52	5.77	-37.05
CCCN1C=NC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619618	0	38	-1.0	-46.24	328.85	4.96	-41.28
N#CC1=CC(F)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1Br	REAL300017619619	0	33	-1.0	-50.48	316.84	5.66	-44.82
N#CC1=CC(F)=C(S(=O)(=O)[N-][C@H](CC(=O)[O-])C2CC2)C=C1Br	REAL300017619619	1	32	-2.0	-115.51	309.33	5.95	-109.56
N#CC1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=CS1	REAL300017619620	0	30	-1.0	-57.05	282.03	4.13	-52.92
O=C([O-])C[C@@H](NS(=O)(=O)CC1CCC(F)CC1)C1CC1	REAL300017619621	0	41	-1.0	-39.32	327.12	5.43	-33.89
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CC=C1Cl	REAL300017619622	0	35	-1.0	-40.71	315.68	5.36	-35.35
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1)C1CC1	REAL300017619623	0	38	-1.0	-47.09	328.34	5.23	-41.86
CC1=CSC(C2=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)C=C2)=N1	REAL300017619624	0	41	-1.0	-43.20	355.24	6.12	-37.08
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1F	REAL300017619625	0	38	-1.0	-53.93	346.04	5.87	-48.06
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-][C@H](CC(=O)[O-])C2CC2)=C1F	REAL300017619625	1	37	-2.0	-125.73	336.44	5.99	-119.74
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619626	0	41	-1.0	-44.22	342.82	5.85	-38.37
CC1=C(Br)C=CC=C1CS(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619627	0	38	-1.0	-41.74	334.25	6.12	-35.62
O=C([O-])C[C@@H](NS(=O)(=O)CC1=CC(F)=CC=C1Cl)C1CC1	REAL300017619628	0	35	-1.0	-42.06	321.68	5.46	-36.60
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1)C1CC1	REAL300017619629	0	32	-1.0	-37.19	307.10	5.76	-31.43
CC1=CC(C(N)=O)=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619630	0	39	-1.0	-46.79	324.93	2.08	-44.71
CCCCCCCCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619631	0	57	-1.0	-43.39	459.54	9.14	-34.25
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619632	0	47	-1.0	-46.91	389.08	6.56	-40.35
CCC1CCN(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)CC1	REAL300017619633	0	43	-1.0	-40.72	335.98	5.01	-35.71
O=C([O-])C[C@@H](NS(=O)(=O)CCC1=CC=C(F)C=C1)C1CC1	REAL300017619634	0	38	-1.0	-41.12	329.73	5.79	-35.33
O=C([O-])C[C@@H](NS(=O)(=O)CCC1=CC=CC=C1F)C1CC1	REAL300017619635	0	38	-1.0	-43.82	328.88	5.76	-38.06
O=C([O-])C[C@@H](NS(=O)(=O)CCC1=CC=CC=C1Cl)C1CC1	REAL300017619636	0	38	-1.0	-42.65	336.00	6.10	-36.55
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619637	0	36	-1.0	-39.15	333.37	5.12	-34.03
COC1=CC2=C(C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1)C(=O)NCCC2	REAL300017619638	0	47	-1.0	-50.46	382.50	3.54	-46.92
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)S2)C1	REAL300017619639	0	43	-1.0	-42.69	358.91	5.13	-37.56
CC1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)SC2=CC=C(C#N)C=C12	REAL300017619640	0	39	-1.0	-41.72	352.50	6.79	-34.93
COC1CCN(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)CC1	REAL300017619641	0	41	-1.0	-53.87	319.82	2.11	-51.76
O=C([O-])C[C@@H](NS(=O)(=O)CC1=CC(F)=CC=C1Br)C1CC1	REAL300017619642	0	35	-1.0	-41.84	324.92	5.57	-36.27
CCC(C)OC1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619643	0	45	-1.0	-46.65	370.25	5.92	-40.73
CC(CC(F)(F)F)CS(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619644	0	37	-1.0	-38.13	309.53	4.34	-33.79
O=C([O-])C[C@@H](NS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1)C1CC1	REAL300017619645	0	39	-1.0	-49.72	341.94	6.21	-43.51
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)=C2)=N1	REAL300017619646	0	44	-1.0	-43.56	368.56	3.96	-39.60
COC1=CC(F)=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619647	0	36	-1.0	-54.06	318.96	4.33	-49.73
COC(=O)C1=C(C)C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)O1	REAL300017619648	0	38	-1.0	-43.62	330.72	3.95	-39.67
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-][C@H](CC(=O)[O-])C2CC2)O1	REAL300017619648	1	37	-2.0	-119.88	323.99	4.33	-115.55
CCC1=NC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CN1CC1CC1	REAL300017619649	0	45	-1.0	-51.10	369.38	6.34	-44.76
CC(=O)N1CC2=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)C=C2C1	REAL300017619650	0	43	-1.0	-45.75	354.02	5.21	-40.54
O=C([O-])C[C@@H](NS(=O)(=O)C1=CN=C(C2CC2)S1)C1CC1	REAL300017619651	0	35	-1.0	-43.06	309.45	4.18	-38.88
O=C([O-])C[C@@H](NS(=O)(=O)C1=CN=C2NC=C(Br)C=C12)C1CC1	REAL300017619652	0	35	-1.0	-49.41	324.06	3.82	-45.59
CCCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1C(C)C	REAL300017619653	0	51	-1.0	-42.48	400.47	7.70	-34.78
CC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C(C)=C1[N+](=O)[O-]	REAL300017619654	0	40	-1.0	-46.47	340.16	6.59	-39.88
CN1N=CC(C2CC2)=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619655	0	39	-1.0	-43.93	320.66	3.92	-40.01
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1)C1CC1	REAL300017619656	0	45	-1.0	-55.85	379.48	6.38	-49.47
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1)C1CC1	REAL300017619657	0	46	-1.0	-46.46	397.99	7.63	-38.83
COC(CS(=O)(=O)N[C@H](CC(=O)[O-])C1CC1)C1=CC=C(F)C=C1	REAL300017619658	0	42	-1.0	-42.53	348.91	5.56	-36.97
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2)C1CC1	REAL300017619659	0	44	-1.0	-45.82	363.34	5.65	-40.17
COC(=O)NC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1Cl	REAL300017619660	0	40	-1.0	-43.37	349.84	3.51	-39.86
COC(=O)C1=CC=CC2=C(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)C=CC=C12	REAL300017619661	0	44	-1.0	-44.68	368.30	6.96	-37.72
COC(=O)NC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1C	REAL300017619662	0	43	-1.0	-45.39	364.85	3.35	-42.04
O=C([O-])C[C@@H](NS(=O)(=O)CC1(C(F)F)CCCC1)C1CC1	REAL300017619663	0	41	-1.0	-38.54	327.28	5.41	-33.13
CCOC1(CS(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)CCOCC1	REAL300017619664	0	46	-1.0	-41.22	351.86	2.88	-38.34
CCOC(CS(=O)(=O)N[C@H](CC(=O)[O-])C1CC1)C1CC1	REAL300017619665	0	42	-1.0	-41.73	342.14	4.53	-37.20
COC(=O)C1=CC(F)=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1F	REAL300017619666	0	38	-1.0	-54.02	335.72	5.44	-48.58
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-][C@H](CC(=O)[O-])C2CC2)=C1F	REAL300017619666	1	37	-2.0	-125.58	326.12	5.55	-120.03
CC(=O)N1CCC2=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)=C(Cl)C=C21	REAL300017619667	0	43	-1.0	-51.76	354.34	6.13	-45.63
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619668	0	35	-1.0	-40.87	318.98	2.79	-38.08
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1)C1CC1	REAL300017619669	0	43	-1.0	-46.10	380.45	8.34	-37.76
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619670	0	35	-1.0	-36.33	317.62	5.51	-30.82
CC1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1Br	REAL300017619671	0	35	-1.0	-40.38	301.83	5.93	-34.45
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619672	0	38	-1.0	-47.05	335.53	5.55	-41.50
O=C([O-])C[C@@H](NS(=O)(=O)C1=CN(C2CCOC2)N=C1)C1CC1	REAL300017619673	0	40	-1.0	-43.04	327.70	2.34	-40.70
COC1=CC(Br)=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619674	0	36	-1.0	-40.72	319.80	4.56	-36.16
COC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CC=C1[N+](=O)[O-]	REAL300017619675	0	38	-1.0	-41.55	324.53	5.39	-36.16
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619676	0	38	-1.0	-37.49	326.63	5.91	-31.58
COCCN1C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=N1	REAL300017619677	0	39	-1.0	-43.33	334.40	2.16	-41.17
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619678	0	45	-1.0	-46.66	366.82	5.61	-41.05
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1)C1CC1	REAL300017619679	0	39	-1.0	-47.97	343.56	4.76	-43.21
CCCCCCCCN1N=C(C)C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1C	REAL300017619680	0	59	-1.0	-46.53	459.81	8.49	-38.04
O=C([O-])C[C@@H](NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1)C1CC1	REAL300017619681	0	40	-1.0	-42.40	351.53	6.40	-36.00
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(F)C(Br)=C1)C1CC1	REAL300017619682	0	32	-1.0	-40.18	307.52	4.94	-35.24
O=C([O-])C[C@@H](NS(=O)(=O)CC1=CC=C(F)C=C1F)C1CC1	REAL300017619683	0	35	-1.0	-40.87	313.54	5.04	-35.83
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1)C1CC1	REAL300017619684	0	39	-1.0	-55.60	336.44	2.23	-53.37
CCN1C(=O)OC2=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)=CC=C21	REAL300017619685	0	41	-1.0	-42.05	344.93	5.61	-36.44
CC1=C(Br)C=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619686	0	35	-1.0	-40.35	309.19	5.51	-34.84
COCC1=CC=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619687	0	39	-1.0	-42.94	323.33	4.21	-38.73
COC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CC=C1Br	REAL300017619688	0	36	-1.0	-41.95	330.43	4.25	-37.70
CS(=O)(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C(Cl)S1	REAL300017619689	0	35	-1.0	-58.64	332.23	2.09	-56.55
O=C([O-])C[C@@H](NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1)C1CC1	REAL300017619690	0	35	-1.0	-49.58	324.86	3.29	-46.29
CC1(C)CC2=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)=CC=C2O1	REAL300017619691	0	43	-1.0	-45.16	357.98	5.54	-39.62
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1F	REAL300017619692	0	40	-1.0	-42.19	359.46	1.06	-41.13
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1F	REAL300017619693	0	43	-1.0	-41.49	380.93	1.95	-39.54
CCC(=O)NCC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CC=C1OC	REAL300017619694	0	49	-1.0	-46.09	399.93	3.80	-42.29
CCC1=CC=C(CS(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619695	0	41	-1.0	-43.20	344.70	6.38	-36.82
COC1=CC=C(Br)C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619696	0	36	-1.0	-57.34	316.65	4.83	-52.51
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1)C1CC1	REAL300017619697	0	47	-1.0	-42.94	394.26	4.72	-38.22
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619698	0	41	-1.0	-53.01	353.94	2.76	-50.25
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1)C1CC1	REAL300017619699	0	34	-1.0	-40.37	320.04	4.26	-36.11
CC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CC=C1Br	REAL300017619700	0	37	-1.0	-40.24	325.79	5.66	-34.58
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619701	0	37	-1.0	-66.00	326.15	5.77	-60.23
N#CC1=CC(Br)=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619702	0	33	-1.0	-37.06	311.19	5.63	-31.43
CCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1Br	REAL300017619703	0	39	-1.0	-43.78	352.28	5.17	-38.61
O=C([O-])C[C@@H](NS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1)C1CC1	REAL300017619704	0	46	-1.0	-42.25	395.31	3.66	-38.59
O=C([O-])C[C@@H](NS(=O)(=O)CC1=C(F)C=CC=C1F)C1CC1	REAL300017619705	0	35	-1.0	-48.52	312.44	5.00	-43.52
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619706	0	45	-1.0	-44.29	389.12	6.26	-38.03
CC1(C)CN(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)CCO1	REAL300017619707	0	41	-1.0	-41.75	321.38	2.65	-39.10
COC1=C(C)C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1C	REAL300017619708	0	42	-1.0	-44.76	353.01	5.11	-39.65
CC(C)CCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619709	0	48	-1.0	-43.45	391.11	6.54	-36.91
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1)C1CC1	REAL300017619710	0	46	-1.0	-42.20	363.38	6.83	-35.37
CC(C)COC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619711	0	45	-1.0	-43.58	372.15	5.93	-37.65
CCCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619712	0	42	-1.0	-43.54	352.04	5.24	-38.30
COC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1Cl	REAL300017619713	0	36	-1.0	-43.91	326.03	4.13	-39.78
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1)C1CC1	REAL300017619714	0	36	-1.0	-44.07	335.79	4.40	-39.67
COC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1C	REAL300017619715	0	39	-1.0	-42.70	318.58	4.68	-38.02
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CC=C1OC(C)C	REAL300017619716	0	45	-1.0	-42.84	358.46	6.24	-36.60
COC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C(C)=C1	REAL300017619717	0	39	-1.0	-42.65	321.18	4.32	-38.33
COCCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619718	0	43	-1.0	-45.69	364.17	3.71	-41.98
COCCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1C	REAL300017619719	0	46	-1.0	-46.67	385.29	4.49	-42.18
O=C([O-])C[C@@H](NS(=O)(=O)CC1=CC=CC=C1F)C1CC1	REAL300017619720	0	35	-1.0	-47.10	307.13	4.98	-42.12
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619721	0	43	-1.0	-52.25	371.01	3.92	-48.33
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1)C1CC1	REAL300017619722	0	47	-1.0	-46.92	373.38	4.04	-42.88
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619723	0	42	-1.0	-55.49	352.52	4.12	-51.37
CC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C(Br)=C1	REAL300017619724	0	35	-1.0	-40.44	304.34	6.01	-34.43
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619725	0	38	-1.0	-63.53	344.14	2.81	-60.72
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619726	0	38	-1.0	-43.27	332.33	6.11	-37.16
N#CC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1Cl	REAL300017619727	0	33	-1.0	-38.09	305.21	5.44	-32.65
CC1=CC(Br)=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619728	0	35	-1.0	-38.31	308.72	5.51	-32.80
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1C	REAL300017619729	0	40	-1.0	-49.95	325.13	6.89	-43.06
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619730	0	38	-1.0	-60.45	338.16	5.95	-54.50
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619731	0	41	-1.0	-44.55	348.13	2.42	-42.13
N#CC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C(C(F)(F)F)=C1	REAL300017619732	0	36	-1.0	-40.76	322.12	5.98	-34.78
N#CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CC=C1Cl	REAL300017619733	0	33	-1.0	-38.68	305.24	5.43	-33.25
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619734	0	48	-1.0	-49.91	390.43	5.96	-43.95
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1)C1CC1	REAL300017619735	0	44	-1.0	-46.90	378.08	2.50	-44.40
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619736	0	40	-1.0	-48.79	355.82	0.38	-48.41
CC(=O)NCCC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)S1	REAL300017619737	0	42	-1.0	-48.08	376.95	3.23	-44.85
COC(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)O1	REAL300017619738	0	35	-1.0	-43.55	321.07	3.14	-40.41
COC(=O)C1=CC=C(S(=O)(=O)[N-][C@H](CC(=O)[O-])C2CC2)O1	REAL300017619738	1	34	-2.0	-114.74	315.58	3.12	-111.62
CC1=NC(C)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)S1	REAL300017619739	0	34	-1.0	-42.22	297.81	2.94	-39.28
O=C([O-])C[C@@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C1CC1	REAL300017619740	0	33	-2.0	-149.28	295.58	6.96	-142.32
O=C([O-])C[C@@H](NS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C1CC1	REAL300017619740	1	34	-1.0	-45.38	301.52	5.76	-39.62
O=C([O-])C[C@@H](NS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1)C1CC1	REAL300017619741	0	35	-1.0	-38.91	335.28	5.95	-32.96
CCOC(=O)C1=C(C)C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C(C)N1	REAL300017619742	0	45	-1.0	-43.80	373.14	4.78	-39.02
O=C([O-])C[C@@H](NS(=O)(=O)C1=C(F)C=CC=C1Br)C1CC1	REAL300017619743	0	32	-1.0	-41.86	283.80	5.43	-36.43
O=C([O-])C[C@@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1Br)C1CC1	REAL300017619743	1	31	-2.0	-128.53	295.67	5.26	-123.27
CC1=NC(C2=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)S2)=CS1	REAL300017619744	0	38	-1.0	-46.12	360.30	4.85	-41.27
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1)C1CC1	REAL300017619745	0	52	-1.0	-43.75	413.77	7.83	-35.92
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1)C1CC1	REAL300017619746	0	42	-1.0	-48.57	377.52	3.83	-44.74
COC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619747	0	41	-1.0	-41.67	342.29	5.55	-36.12
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-])C1CC1	REAL300017619748	0	34	-1.0	-46.30	311.68	6.29	-40.01
COC1=CC(F)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1OC	REAL300017619749	0	40	-1.0	-43.62	326.49	3.79	-39.83
COC1=CC(C)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1OC	REAL300017619750	0	43	-1.0	-42.94	350.39	4.22	-38.72
O=C([O-])C[C@@H]([N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C1CC1	REAL300017619751	0	33	-2.0	-131.51	314.48	8.03	-123.48
O=C([O-])C[C@@H](NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C1CC1	REAL300017619751	1	34	-1.0	-42.24	325.74	6.76	-35.48
CC1=CC2=CC=CN=C2C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619752	0	40	-1.0	-62.31	345.40	5.83	-56.48
O=C([O-])C[C@@H](NS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21)C1CC1	REAL300017619753	0	35	-1.0	-48.72	314.71	4.98	-43.74
CN1C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1C(N)=O	REAL300017619754	0	37	-1.0	-46.15	322.38	0.38	-45.77
CC1=CC(Cl)=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619755	0	35	-1.0	-38.34	304.16	5.40	-32.94
CCOC(=O)C1CCCN1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619756	0	43	-1.0	-43.47	350.84	5.16	-38.31
CNC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CN1C	REAL300017619757	0	40	-1.0	-46.12	340.46	1.77	-44.35
COC1=CC(C)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C(C)=C1	REAL300017619758	0	42	-1.0	-42.88	330.04	4.85	-38.03
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2)C1CC1	REAL300017619759	0	40	-1.0	-59.06	336.69	4.64	-54.42
COC(=O)C1=CC=C(CS(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619760	0	41	-1.0	-42.90	356.63	5.61	-37.29
COC(=O)C1CCN(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)CC1	REAL300017619761	0	43	-1.0	-55.62	342.02	3.73	-51.89
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1)C1CC1	REAL300017619762	0	43	-1.0	-45.53	355.83	4.38	-41.15
COC(=O)C1=CC=CC(CS(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619763	0	41	-1.0	-46.05	356.63	5.60	-40.45
CCOC(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)O1	REAL300017619764	0	38	-1.0	-43.63	342.94	4.07	-39.56
CCOC(=O)C1=CC=C(S(=O)(=O)[N-][C@H](CC(=O)[O-])C2CC2)O1	REAL300017619764	1	37	-2.0	-115.00	337.44	4.05	-110.95
COC(=O)CCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619765	0	45	-1.0	-45.82	386.01	5.29	-40.53
COC1=CC(C)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1C	REAL300017619766	0	42	-1.0	-41.61	340.15	4.89	-36.72
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C2COC(=O)C2=C1)C1CC1	REAL300017619767	0	36	-1.0	-50.78	318.59	4.62	-46.16
CCOC(=O)CCCS(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619768	0	40	-1.0	-41.68	336.96	4.32	-37.36
O=C([O-])C[C@@H](NS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C1CC1	REAL300017619769	0	35	-1.0	-42.48	311.62	6.17	-36.31
O=C([O-])C[C@@H]([N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C1CC1	REAL300017619769	1	34	-2.0	-129.17	297.03	6.65	-122.52
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C1CC1	REAL300017619770	0	34	-1.0	-46.16	316.26	6.40	-39.76
O=C([O-])C[C@@H]([N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C1CC1	REAL300017619770	1	33	-2.0	-127.18	306.27	7.01	-120.17
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619771	0	37	-1.0	-49.67	308.46	6.41	-43.26
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br)C1CC1	REAL300017619772	0	34	-1.0	-37.29	311.15	6.00	-31.29
O=C([O-])C[C@@H](NS(=O)(=O)C1=C(Br)C=CS1)C1CC1	REAL300017619773	0	29	-1.0	-59.60	274.55	3.88	-55.72
O=C([O-])C[C@@H]([N-]S(=O)(=O)C1=C(Br)C=CS1)C1CC1	REAL300017619773	1	28	-2.0	-119.36	288.34	3.90	-115.46
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=CC2=C1COC2=O)C1CC1	REAL300017619774	0	36	-1.0	-43.54	313.81	4.51	-39.03
CC1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C2=CC=CN=C2C=C1	REAL300017619775	0	40	-1.0	-45.67	321.10	5.26	-40.41
O=C([O-])C[C@@H](NS(=O)(=O)CC1=CC=C(Cl)N=C1)C1CC1	REAL300017619776	0	34	-1.0	-40.70	313.52	3.58	-37.12
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2)C1CC1	REAL300017619777	0	40	-1.0	-55.64	328.92	4.13	-51.51
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC(Br)=CN=C1Cl)C1CC1	REAL300017619778	0	31	-1.0	-49.40	293.49	4.13	-45.27
O=C([O-])C[C@@H]([N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl)C1CC1	REAL300017619778	1	30	-2.0	-114.96	301.09	4.55	-110.41
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F)C1CC1	REAL300017619779	0	34	-1.0	-49.00	299.15	5.75	-43.25
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1)C1CC1	REAL300017619780	0	34	-1.0	-38.61	313.41	5.77	-32.84
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619781	0	41	-1.0	-49.06	361.62	2.74	-46.32
CCN1C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C([N+](=O)[O-])=N1	REAL300017619782	0	37	-1.0	-55.18	328.38	4.74	-50.44
CCN1C=C(S(=O)(=O)[N-][C@H](CC(=O)[O-])C2CC2)C([N+](=O)[O-])=N1	REAL300017619782	1	36	-2.0	-133.98	324.40	5.81	-128.17
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C1CC1	REAL300017619783	0	34	-1.0	-53.62	308.72	5.78	-47.84
O=C([O-])C[C@@H]([N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C1CC1	REAL300017619783	1	33	-2.0	-124.65	309.45	5.71	-118.94
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1)C1CC1	REAL300017619784	0	34	-1.0	-38.29	306.40	5.09	-33.20
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1)C1CC1	REAL300017619785	0	39	-1.0	-43.52	350.12	4.90	-38.62
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C1CC1	REAL300017619786	0	34	-1.0	-44.67	315.61	6.44	-38.23
O=C([O-])C[C@@H]([N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C1CC1	REAL300017619786	1	33	-2.0	-124.17	300.79	6.81	-117.36
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1)C1CC1	REAL300017619787	0	46	-1.0	-45.11	390.46	7.49	-37.62
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C(F)=C1	REAL300017619788	0	40	-1.0	-60.04	344.35	1.73	-58.31
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C(F)=C1	REAL300017619788	1	39	-2.0	-99.37	341.34	1.88	-97.49
CCC(=O)C1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619789	0	40	-1.0	-50.91	343.31	5.52	-45.39
CCOC(=O)N1CCN(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)CC1	REAL300017619790	0	45	-1.0	-55.37	362.10	2.94	-52.43
COC1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C2=CC=C(Cl)N=C2C=C1	REAL300017619791	0	41	-1.0	-46.55	348.26	5.09	-41.46
O=C([O-])C[C@@H](NS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1)C1CC1	REAL300017619792	0	42	-1.0	-47.20	366.89	5.79	-41.41
O=C([O-])C[C@@H](NS(=O)(=O)C1=CN=C2NC=CC=C12)C1CC1	REAL300017619793	0	35	-1.0	-54.16	306.35	3.33	-50.83
CC(C)CCN(CCC(C)C)S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619794	0	54	-1.0	-39.72	406.35	6.99	-32.73
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619795	0	40	-1.0	-47.44	353.13	0.96	-46.48
O=C([O-])C[C@@H](NS(=O)(=O)CC1=CC=CC(F)=C1)C1CC1	REAL300017619796	0	35	-1.0	-41.54	308.22	5.01	-36.53
CS(=O)(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CC=C1F	REAL300017619797	0	38	-1.0	-43.33	345.61	1.83	-41.50
CCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C2=CC=CC=C12	REAL300017619798	0	45	-1.0	-45.97	368.78	6.74	-39.23
CCOC1=CC=C(C)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619799	0	42	-1.0	-44.71	349.04	6.04	-38.67
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1)C1CC1	REAL300017619800	0	37	-1.0	-51.92	328.49	4.43	-47.49
O=C([O-])C[C@@H](NS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1)C1CC1	REAL300017619801	0	39	-1.0	-46.98	341.52	5.34	-41.64
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1)C1CC1	REAL300017619802	0	34	-1.0	-39.21	324.92	5.41	-33.80
N#CC1=C(F)C=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619803	0	33	-1.0	-45.73	291.36	4.86	-40.87
CCOCCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619804	0	46	-1.0	-45.80	386.03	4.67	-41.13
CCCCCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619805	0	48	-1.0	-43.40	395.04	6.80	-36.60
O=C([O-])C[C@@H](NS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C1CC1	REAL300017619806	0	34	-1.0	-43.05	310.21	6.29	-36.76
O=C([O-])C[C@@H]([N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C1CC1	REAL300017619806	1	33	-2.0	-143.33	300.53	7.59	-135.74
COC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CC=C1F	REAL300017619807	0	38	-1.0	-44.23	339.83	4.96	-39.27
COC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C(Cl)C=C1Cl	REAL300017619808	0	38	-1.0	-39.77	340.92	6.04	-33.73
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619809	0	42	-1.0	-64.08	366.83	5.05	-59.03
COC(=O)CC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)S1	REAL300017619810	0	38	-1.0	-43.48	341.74	5.03	-38.45
COC(=O)C1=CSC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619811	0	35	-1.0	-43.87	317.70	4.40	-39.47
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619812	0	44	-1.0	-42.01	363.22	6.07	-35.94
COC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CC=C1Cl	REAL300017619813	0	38	-1.0	-43.23	347.82	5.32	-37.91
COC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CC=C1C	REAL300017619814	0	41	-1.0	-42.74	350.49	5.41	-37.33
COC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619815	0	38	-1.0	-61.20	331.14	5.41	-55.79
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=CC2=C1CCCC2)C1CC1	REAL300017619816	0	42	-1.0	-42.22	331.51	6.72	-35.50
O=C([O-])C[C@@H](NS(=O)(=O)CC1=CC=CC=C1C(F)(F)F)C1CC1	REAL300017619817	0	38	-1.0	-46.96	326.52	6.03	-40.93
O=C([O-])C[C@@H](NS(=O)(=O)C1=CN=CC(Br)=C1)C1CC1	REAL300017619818	0	31	-1.0	-38.54	285.39	3.41	-35.13
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1)C1CC1	REAL300017619819	0	36	-1.0	-39.63	335.59	5.69	-33.94
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C2COCC2=C1)C1CC1	REAL300017619820	0	37	-1.0	-44.06	309.81	3.86	-40.20
O=C([O-])C[C@@H](NS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1)C1CC1	REAL300017619821	0	37	-1.0	-39.44	319.78	0.07	-39.37
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)C=C2S1	REAL300017619822	0	46	-1.0	-44.98	384.75	6.29	-38.69
COC(=O)CC1(CS(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)CC1	REAL300017619823	0	41	-1.0	-48.20	339.34	4.67	-43.53
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619824	0	37	-1.0	-46.73	332.56	4.21	-42.52
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C(F)C=C1F	REAL300017619825	0	35	-1.0	-51.50	303.09	5.46	-46.04
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619826	0	39	-1.0	-42.16	345.94	5.65	-36.51
CC(C)N1N=CC2=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)=CC=C21	REAL300017619827	0	44	-1.0	-44.40	359.70	6.16	-38.24
CCCCCCN1C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C(=O)NC1=O	REAL300017619828	0	50	-1.0	-44.45	402.55	5.12	-39.33
CCCCCCN1C=C(S(=O)(=O)[N-][C@H](CC(=O)[O-])C2CC2)C(=O)NC1=O	REAL300017619828	1	49	-2.0	-119.84	398.59	5.59	-114.25
CC1=CN(C2=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)C=C2F)N=C1	REAL300017619829	0	42	-1.0	-45.58	353.63	6.68	-38.90
COC(=O)C1=CC(OC)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)S1	REAL300017619830	0	39	-1.0	-62.60	340.97	3.48	-59.12
CCS(=O)(=O)NCCS(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619831	0	39	-1.0	-47.93	338.14	-1.14	-49.07
CC1=CC(F)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1F	REAL300017619832	0	35	-1.0	-54.94	303.08	5.48	-49.46
CC1=CC(Cl)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1[N+](=O)[O-]	REAL300017619833	0	37	-1.0	-56.93	327.58	6.53	-50.40
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(Br)O1)C1CC1	REAL300017619834	0	29	-1.0	-41.16	285.91	3.07	-38.09
O=C([O-])C[C@@H]([N-]S(=O)(=O)C1=CC=C(Br)O1)C1CC1	REAL300017619834	1	28	-2.0	-114.94	280.42	3.06	-111.88
CC1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)OC2=CC=C(F)C=C12	REAL300017619835	0	38	-1.0	-43.45	327.04	5.75	-37.70
O=C([O-])C[C@@H](NS(=O)(=O)C1=C(Cl)SC(Br)=C1)C1CC1	REAL300017619836	0	29	-1.0	-50.95	299.30	5.05	-45.90
O=C([O-])C[C@@H]([N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1)C1CC1	REAL300017619836	1	28	-2.0	-114.29	303.51	4.59	-109.70
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC2=CC(F)=CC=C2S1)C1CC1	REAL300017619837	0	35	-1.0	-42.21	326.01	5.81	-36.40
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1)C1CC1	REAL300017619838	0	35	-1.0	-42.03	336.33	6.25	-35.78
CC1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C2=CC(Cl)=CC=C2S1	REAL300017619839	0	38	-1.0	-43.17	338.25	6.88	-36.29
O=C([O-])C[C@@H](NS(=O)(=O)C1=CSC2=CC=C(Cl)C=C12)C1CC1	REAL300017619840	0	35	-1.0	-42.08	326.54	5.90	-36.18
O=C([O-])C[C@@H](NS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21)C1CC1	REAL300017619841	0	38	-1.0	-46.29	321.62	6.91	-39.38
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21)C1CC1	REAL300017619842	0	38	-1.0	-45.26	335.28	6.96	-38.30
CN1C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1C(=O)NCC(F)(F)F	REAL300017619843	0	43	-1.0	-44.36	381.27	3.07	-41.29
CCOC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CN1C	REAL300017619844	0	42	-1.0	-48.47	355.54	5.38	-43.09
CCOC(=O)C1CC2=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)=CC=C2O1	REAL300017619845	0	46	-1.0	-47.19	382.52	6.89	-40.30
CS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1F	REAL300017619846	0	38	-1.0	-42.14	334.07	2.19	-39.95
CS(=O)(=O)CC1=CC=C(Cl)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619847	0	41	-1.0	-50.79	358.48	3.64	-47.15
CN1N=CN=C1COC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619848	0	45	-1.0	-47.36	375.55	6.17	-41.19
CC1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)SC2=CC=CC(F)=C12	REAL300017619849	0	38	-1.0	-41.47	317.42	6.55	-34.92
O=C([O-])C[C@@H](NS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1)C1CC1	REAL300017619850	0	43	-1.0	-46.44	378.06	1.29	-45.15
N#CC1=CC(F)=C(S(=O)(=O)[N-][C@H](CC(=O)[O-])C2CC2)C(F)=C1	REAL300017619851	0	32	-2.0	-123.94	293.97	5.56	-118.38
N#CC1=CC(F)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C(F)=C1	REAL300017619851	1	33	-1.0	-37.83	296.47	5.27	-32.56
CC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1N(C)C	REAL300017619852	0	43	-1.0	-42.22	343.62	5.30	-36.92
CN1C(Cl)=NC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619853	0	32	-1.0	-41.38	293.47	3.08	-38.30
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619854	0	37	-1.0	-36.25	332.36	6.08	-30.17
CSC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1Cl	REAL300017619855	0	36	-1.0	-43.69	335.72	5.74	-37.95
CN1C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)N=C1Cl	REAL300017619856	0	32	-1.0	-44.87	301.71	3.04	-41.83
N#CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619857	0	35	-1.0	-54.61	319.71	4.76	-49.85
O=C([O-])C[C@@H](NS(=O)(=O)CCC(=O)OCC1=CC=CC=C1)C1CC1	REAL300017619858	0	44	-1.0	-47.86	379.14	6.71	-41.15
CN(C)C1=CC=C(Br)C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619859	0	40	-1.0	-56.35	339.11	5.85	-50.50
CC1=NN2C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)C=NC2=C1Cl	REAL300017619860	0	37	-1.0	-44.85	337.37	4.00	-40.85
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619861	0	38	-1.0	-43.78	336.73	6.21	-37.57
CCC1=NN(C)C(CC)=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619862	0	44	-1.0	-47.15	348.71	4.50	-42.65
CCC1=NOC2=NC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)C=C12	REAL300017619863	0	39	-1.0	-43.77	335.11	2.25	-41.52
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CC([N+](=O)[O-])=C1F	REAL300017619864	0	37	-1.0	-38.97	322.05	5.97	-33.00
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1)C1CC1	REAL300017619865	0	38	-1.0	-42.37	347.37	7.12	-35.25
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619866	0	38	-1.0	-43.83	326.42	5.77	-38.06
O=C([O-])C[C@@H](NS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12)C1CC1	REAL300017619867	0	35	-1.0	-53.69	315.47	3.99	-49.70
O=C([O-])C[C@@H](NS(=O)(=O)CC1=CC=C(Cl)C=C1Br)C1CC1	REAL300017619868	0	35	-1.0	-39.95	335.25	6.02	-33.93
NC(=O)COC1=CC=C(Cl)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619869	0	40	-1.0	-49.20	361.08	2.78	-46.42
O=C([O-])C[C@@H](NS(=O)(=O)C1=CN=C(Cl)C=C1Cl)C1CC1	REAL300017619870	0	31	-1.0	-49.04	288.91	4.08	-44.96
O=C([O-])C[C@@H]([N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl)C1CC1	REAL300017619870	1	30	-2.0	-111.67	297.06	4.42	-107.25
COC(=O)C1CCCCC1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619871	0	44	-1.0	-61.95	342.94	5.88	-56.07
COC(=O)C1(C2=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)C=C2)CC1	REAL300017619872	0	45	-1.0	-44.68	367.37	7.28	-37.40
O=C([O-])C[C@@H](NS(=O)(=O)C1=CN2CCCCC2=N1)C1CC1	REAL300017619873	0	39	-1.0	-51.59	310.47	5.80	-45.79
N#CC1=CC(Cl)=CC=C1CS(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619874	0	36	-1.0	-42.56	336.92	5.69	-36.87
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1)C1CC1	REAL300017619875	0	38	-1.0	-40.95	348.88	2.31	-38.64
COC1=CC(Br)=C(F)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619876	0	36	-1.0	-39.19	333.40	5.12	-34.07
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1)C1CC1	REAL300017619877	0	41	-1.0	-42.42	344.68	7.85	-34.57
CCC1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C(C(=O)OC)O1	REAL300017619878	0	41	-1.0	-41.42	357.24	4.47	-36.95
O=C([O-])C[C@@H](NS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1)C1CC1	REAL300017619879	0	49	-1.0	-59.60	391.97	6.29	-53.31
COC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C(C)=C1F	REAL300017619880	0	39	-1.0	-45.14	326.19	4.34	-40.80
O=C([O-])C[C@@H](NS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1)C1CC1	REAL300017619881	0	52	-1.0	-57.44	385.90	5.94	-51.50
O=C([O-])C[C@@H](NS(=O)(=O)C1CN(C(=O)C2CCCC2)C1)C1CC1	REAL300017619882	0	46	-1.0	-42.24	365.44	4.15	-38.09
O=C([O-])C[C@@H](NS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1)C1CC1	REAL300017619883	0	43	-1.0	-42.39	374.05	4.86	-37.53
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619884	0	40	-1.0	-43.08	348.21	6.37	-36.71
N#CC1(CS(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)CCCCC1	REAL300017619885	0	42	-1.0	-43.22	333.07	5.12	-38.10
CC1(CS(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)CCCCC1	REAL300017619886	0	44	-1.0	-40.97	324.11	5.62	-35.35
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC2=CC=CC=C2OCC1)C1CC1	REAL300017619887	0	41	-1.0	-43.33	336.15	5.60	-37.73
O=C([O-])C[C@@H](NS(=O)(=O)C1=CN(CC(F)F)N=C1)C1CC1	REAL300017619888	0	35	-1.0	-43.79	312.57	3.44	-40.35
COC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CC=C1F	REAL300017619889	0	36	-1.0	-42.65	316.23	3.65	-39.00
COCCOC1=CC=C(F)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619890	0	43	-1.0	-42.42	367.56	4.66	-37.76
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619891	0	46	-1.0	-42.39	394.50	5.81	-36.58
CC(C)C1=CC=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619892	0	41	-1.0	-39.87	325.28	6.03	-33.84
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1)C1CC1	REAL300017619893	0	46	-1.0	-57.88	399.32	7.86	-50.02
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)=CC=C2O1	REAL300017619894	0	47	-1.0	-42.76	392.67	7.32	-35.44
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619895	0	44	-1.0	-41.53	364.15	6.47	-35.06
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C1CC1	REAL300017619896	0	32	-1.0	-49.22	305.55	5.84	-43.38
O=C([O-])C[C@@H]([N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C1CC1	REAL300017619896	1	31	-2.0	-116.70	306.82	6.35	-110.35
CC1=C(Cl)SC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619897	0	32	-1.0	-38.24	298.66	4.95	-33.29
COC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C(F)=C1	REAL300017619898	0	36	-1.0	-54.60	300.41	4.36	-50.24
CC1=CC=C(C)C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1[N+](=O)[O-]	REAL300017619899	0	40	-1.0	-51.03	330.27	7.01	-44.02
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1)C1CC1	REAL300017619900	0	38	-1.0	-42.14	340.20	6.00	-36.14
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C(C)=C1[N+](=O)[O-]	REAL300017619901	0	42	-1.0	-38.33	362.84	7.08	-31.25
COC(=O)NC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619902	0	40	-1.0	-46.64	346.84	2.45	-44.19
CN(C)C1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619903	0	40	-1.0	-45.85	332.78	4.67	-41.18
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC2=CC=CC=C2OC1)C1CC1	REAL300017619904	0	38	-1.0	-45.83	324.47	4.68	-41.15
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=CC(C(F)F)=C1)C1CC1	REAL300017619906	0	35	-1.0	-47.18	314.44	5.19	-41.99
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C1CC1	REAL300017619907	0	35	-1.0	-37.16	327.24	5.86	-31.30
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C1CC1	REAL300017619908	0	35	-1.0	-50.73	309.66	6.08	-44.65
CC1=CC(Br)=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619909	0	35	-1.0	-39.27	311.73	5.92	-33.35
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619910	0	43	-1.0	-43.39	344.33	2.09	-41.30
CSC1=CC=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619911	0	36	-1.0	-43.27	313.26	5.24	-38.03
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619912	0	43	-1.0	-45.84	349.19	3.77	-42.07
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C1CC1	REAL300017619913	0	44	-1.0	-49.00	365.76	4.57	-44.43
COC1=C(F)C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1[N+](=O)[O-]	REAL300017619914	0	38	-1.0	-42.59	343.71	5.09	-37.50
COC(=O)NC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1[N+](=O)[O-]	REAL300017619915	0	42	-1.0	-41.05	370.32	3.52	-37.53
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1)C1CC1	REAL300017619916	0	43	-1.0	-50.07	379.10	6.07	-44.00
COC(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C(OC)=C1	REAL300017619917	0	42	-1.0	-55.12	367.29	4.93	-50.19
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619918	0	35	-1.0	-36.35	317.61	5.52	-30.83
CC1=CC(C)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1[N+](=O)[O-]	REAL300017619919	0	40	-1.0	-38.12	335.49	6.08	-32.04
O=C([O-])C[C@@H](NS(=O)(=O)CC1=CC=CC2=CC=CN=C21)C1CC1	REAL300017619920	0	40	-1.0	-53.89	341.70	5.48	-48.41
O=C([O-])C[C@@H](NS(=O)(=O)C1CCS(=O)(=O)CC1)C1CC1	REAL300017619921	0	38	-1.0	-65.75	306.70	0.71	-65.04
CN1C(=O)N(C)C2=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)=CC=C21	REAL300017619922	0	42	-1.0	-44.79	360.47	5.17	-39.62
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)C1CC1	REAL300017619923	0	37	-1.0	-41.77	317.28	4.83	-36.94
COC1=CC(F)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C(F)=C1	REAL300017619924	0	36	-1.0	-42.56	305.19	4.17	-38.39
COC1=CC(F)=C(S(=O)(=O)[N-][C@H](CC(=O)[O-])C2CC2)C(F)=C1	REAL300017619924	1	35	-2.0	-132.08	302.68	4.46	-127.62
CCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C(C)=C1	REAL300017619925	0	42	-1.0	-42.62	343.05	5.23	-37.39
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619926	0	40	-1.0	-46.80	348.39	0.53	-46.27
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619927	0	41	-1.0	-46.44	341.65	6.16	-40.28
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=CC=C1OC(F)F)C1CC1	REAL300017619928	0	36	-1.0	-44.56	316.16	4.73	-39.83
CSC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619929	0	36	-1.0	-43.69	319.40	5.25	-38.44
CCCOC(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619930	0	44	-1.0	-43.55	377.32	6.60	-36.95
CCC(=O)NC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619931	0	42	-1.0	-49.51	356.24	3.94	-45.57
O=C([O-])C[C@@H](NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C1CC1	REAL300017619932	0	38	-1.0	-41.20	340.87	5.96	-35.24
CCN(CC1=CC=CC=C1)S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619933	0	43	-1.0	-41.34	348.51	6.31	-35.03
CCN1C=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)N=C1C	REAL300017619934	0	38	-1.0	-51.71	327.22	4.05	-47.66
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(Cl)N=C1Cl)C1CC1	REAL300017619935	0	31	-1.0	-49.15	289.01	3.95	-45.20
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=CC2=C1OCCO2)C1CC1	REAL300017619936	0	38	-1.0	-57.46	327.36	4.17	-53.29
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=CC2=NC=CC=C21)C1CC1	REAL300017619937	0	37	-1.0	-44.80	309.59	4.44	-40.36
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1)C1CC1	REAL300017619938	0	44	-1.0	-46.00	372.53	6.18	-39.82
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=CC(F)=C1F)C1CC1	REAL300017619939	0	32	-1.0	-55.31	280.78	5.27	-50.04
O=C([O-])C[C@@H]([N-]S(=O)(=O)C1=CC=CC(F)=C1F)C1CC1	REAL300017619939	1	31	-2.0	-122.35	287.83	4.45	-117.90
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC(Br)=CC=C1F)C1CC1	REAL300017619940	0	32	-1.0	-54.72	297.67	5.37	-49.35
CC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1C(F)(F)F	REAL300017619941	0	38	-1.0	-40.70	334.95	5.80	-34.90
O=C([O-])C[C@@H](NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C1CC1	REAL300017619942	0	38	-1.0	-42.68	354.34	5.00	-37.68
CC1=NN(C)C2=NC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)C=C12	REAL300017619943	0	40	-1.0	-46.96	340.16	4.25	-42.71
O=C([O-])C[C@@H](NS(=O)(=O)CC1=CC=C(Br)C=C1F)C1CC1	REAL300017619944	0	35	-1.0	-40.98	328.43	5.60	-35.38
CC1=NOC2=NC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)C=C12	REAL300017619945	0	36	-1.0	-46.30	311.56	1.29	-45.01
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(CCCCl)C=C1)C1CC1	REAL300017619946	0	41	-1.0	-43.35	360.76	7.06	-36.29
COCC1=CC=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619947	0	39	-1.0	-43.86	335.34	3.98	-39.88
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C1CC1	REAL300017619948	0	34	-1.0	-56.23	314.85	6.11	-50.12
COC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C(C(=O)OC)S1	REAL300017619949	0	41	-1.0	-43.82	368.34	5.30	-38.52
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619950	0	38	-1.0	-43.13	322.00	5.66	-37.47
O=C([O-])C[C@@H](NS(=O)(=O)CC1=CC=CC=C1Cl)C1CC1	REAL300017619951	0	35	-1.0	-45.13	315.21	5.40	-39.73
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1)C1CC1	REAL300017619952	0	44	-1.0	-55.54	375.80	2.73	-52.81
O=C([O-])C[C@@H](NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C1CC1	REAL300017619953	0	39	-1.0	-40.12	347.81	4.74	-35.38
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC(Br)=CC=C1Cl)C1CC1	REAL300017619954	0	32	-1.0	-53.86	304.73	5.91	-47.95
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)=CN=C21	REAL300017619955	0	40	-1.0	-41.68	341.17	1.80	-39.88
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619956	0	37	-2.0	-100.28	325.26	5.62	-94.66
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)C1CC1	REAL300017619957	0	34	-2.0	-104.52	325.21	5.33	-99.19
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1	REAL300017619958	0	41	-2.0	-93.88	364.12	3.37	-90.51
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619959	0	42	-2.0	-111.20	371.97	6.24	-104.96
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619960	0	41	-2.0	-111.16	360.41	5.58	-105.58
COC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1CC(=O)[O-]	REAL300017619961	0	41	-2.0	-105.51	347.95	5.33	-100.18
CC1=CC(C)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1C(=O)[O-]	REAL300017619962	0	40	-2.0	-103.92	335.70	6.00	-97.92
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619963	0	38	-2.0	-103.90	328.85	3.63	-100.27
COC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CC(C(=O)[O-])=C1OC	REAL300017619964	0	42	-2.0	-112.29	366.99	4.62	-107.67
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1)C1CC1	REAL300017619965	0	45	-2.0	-96.74	384.24	5.82	-90.92
CCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1C(=O)[O-]	REAL300017619966	0	41	-2.0	-123.44	358.10	5.82	-117.62
O=C([O-])C[C@@H](NS(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1)C1CC1	REAL300017619967	0	31	-2.0	-105.66	301.46	5.31	-100.35
O=C([O-])C[C@@H](NS(=O)(=O)C1=CSC(C(=O)[O-])=C1)C1CC1	REAL300017619968	0	31	-2.0	-112.98	292.11	3.97	-109.01
CC1=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C(C(=O)[O-])O1	REAL300017619969	0	34	-2.0	-105.67	309.94	3.82	-101.85
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1)C1CC1	REAL300017619970	0	40	-2.0	-121.95	339.63	4.98	-116.97
O=C([O-])CCCOC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1F	REAL300017619971	0	44	-2.0	-97.90	377.21	6.46	-91.44
O=C([O-])COC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1Cl	REAL300017619972	0	38	-2.0	-99.64	356.08	5.65	-93.99
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CC=C1OCC(=O)[O-]	REAL300017619973	0	41	-2.0	-100.65	359.85	5.81	-94.84
CC1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CC=C1OCCCC(=O)[O-]	REAL300017619974	0	47	-2.0	-96.37	391.08	7.12	-89.25
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1)C1CC1	REAL300017619975	0	34	-2.0	-100.96	336.37	5.65	-95.31
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C1CC1	REAL300017619976	0	34	-2.0	-103.81	327.00	6.30	-97.51
O=C([O-])C[C@@H](NS(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1)C1CC1	REAL300017619977	0	31	-2.0	-100.31	304.01	4.70	-95.61
CC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C(C)=C1C(=O)[O-]	REAL300017619978	0	40	-2.0	-122.59	338.99	6.20	-116.39
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619979	0	37	-2.0	-105.02	315.79	5.45	-99.57
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1CC1	REAL300017619980	0	34	-2.0	-109.56	321.52	5.52	-104.04
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1)C1CC1	REAL300017619981	0	34	-2.0	-108.67	306.64	4.98	-103.69
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1CC1	REAL300017619982	0	34	-2.0	-95.78	304.13	5.98	-89.80
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1)C1CC1	REAL300017619983	0	34	-2.0	-108.62	301.98	5.24	-103.38
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619984	0	37	-2.0	-100.09	334.26	6.02	-94.07
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1)C1CC1	REAL300017619985	0	34	-2.0	-103.13	329.40	5.34	-97.79
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1)C1CC1	REAL300017619986	0	34	-2.0	-100.67	327.05	5.26	-95.41
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1F	REAL300017619987	0	37	-2.0	-110.53	319.66	6.22	-104.31
CCOC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CC=C1F	REAL300017619988	0	41	-1.0	-44.50	361.70	5.87	-38.63
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C1CC1	REAL300017619989	0	40	-1.0	-50.04	338.89	4.97	-45.07
O=C([O-])C[C@@H](NS(=O)(=O)C1=CC(F)=CC=C1Cl)C1CC1	REAL300017619990	0	32	-1.0	-54.55	289.84	5.36	-49.19
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619991	0	51	-1.0	-52.57	405.34	8.03	-44.54
O=C([O-])C[C@@H](NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C1CC1	REAL300017619992	0	35	-1.0	-45.52	328.72	5.86	-39.66
N#CC1=CC=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C(Cl)=C1	REAL300017619993	0	33	-1.0	-51.62	296.50	5.80	-45.82
CC(=O)NC1=CC(F)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1Cl	REAL300017619994	0	39	-1.0	-56.67	341.28	4.56	-52.11
CC1CC2=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C3CC3)=CC=C2O1	REAL300017619995	0	40	-1.0	-45.03	337.17	4.85	-40.18
COC1=CC(Cl)=C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)C=C1Cl	REAL300017619996	0	36	-1.0	-53.27	322.38	5.30	-47.97
CCC1=CC=CC(CC)=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017619997	0	44	-1.0	-40.27	325.69	7.08	-33.19
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=C1	REAL300017619998	0	44	-1.0	-39.83	364.35	3.09	-36.74
COC(=O)C1=CC(S(=O)(=O)N[C@H](CC(=O)[O-])C2CC2)=CS1	REAL300017619999	0	35	-1.0	-46.20	327.74	3.94	-42.26
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@H](CC(=O)[O-])C1CC1	REAL300017620000	0	41	-1.0	-42.13	358.68	6.64	-35.49
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017626406	0	35	-1.0	-46.69	313.87	2.83	-43.86
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017626407	0	35	-1.0	-39.14	337.12	3.44	-35.70
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017626408	0	35	-1.0	-40.53	319.33	2.87	-37.66
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC(Br)=C1	REAL300017626409	0	35	-1.0	-43.11	324.04	3.19	-39.92
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H](COC)CC(=O)[O-]	REAL300017626410	0	43	-1.0	-52.90	351.75	0.83	-52.07
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1SC	REAL300017626411	0	36	-1.0	-59.71	318.33	3.90	-55.81
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COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C	REAL300017626418	0	40	-1.0	-58.93	341.73	4.77	-54.16
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COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017626422	0	37	-1.0	-48.25	329.98	2.10	-46.15
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COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=C(OC)C=C1F	REAL300017626423	1	35	-2.0	-127.54	321.78	1.46	-126.08
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COC[C@@H](CC(=O)[O-])NS(=O)(=O)CCS(C)(=O)=O	REAL300017626426	0	34	-1.0	-55.79	307.03	-2.84	-58.63
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C)=C1C(=O)OC	REAL300017626427	0	41	-1.0	-60.87	338.66	4.90	-55.97
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017626428	0	36	-1.0	-47.32	313.37	2.36	-44.96
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CCCOC(=O)C1=CC=C(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])C=C1	REAL300017626430	0	44	-1.0	-43.01	379.82	4.32	-38.69
CCC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])C=C1	REAL300017626431	0	42	-1.0	-50.25	358.02	1.62	-48.63
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017626432	0	38	-1.0	-42.22	342.33	3.65	-38.57
CCN(CC1=CC=CC=C1)S(=O)(=O)N[C@@H](COC)CC(=O)[O-]	REAL300017626433	0	43	-1.0	-55.97	355.43	4.45	-51.52
CCN1C=C(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])N=C1C	REAL300017626434	0	38	-1.0	-49.03	327.98	1.69	-47.34
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017626435	0	31	-1.0	-49.77	308.58	1.85	-47.92
COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017626435	1	30	-2.0	-115.34	309.04	0.98	-114.36
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017626436	0	38	-1.0	-58.69	325.56	2.40	-56.29
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017626437	0	37	-1.0	-55.88	318.34	3.30	-52.58
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017626438	0	44	-1.0	-46.79	373.84	3.91	-42.88
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1F	REAL300017626439	0	32	-1.0	-44.02	286.47	1.97	-42.05
COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017626439	1	31	-2.0	-131.32	296.12	1.96	-129.36
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017626440	0	32	-1.0	-41.63	301.87	2.49	-39.14
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1	REAL300017626441	0	38	-1.0	-44.50	336.11	3.49	-41.01
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017626442	0	38	-1.0	-47.35	355.30	2.77	-44.58
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C	REAL300017626443	0	40	-1.0	-48.31	348.03	1.62	-46.69
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017626444	0	35	-1.0	-44.42	330.49	3.31	-41.11
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL300017626445	0	36	-1.0	-44.68	321.48	-1.07	-45.75
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017626446	0	41	-1.0	-44.10	363.25	4.77	-39.33
COCC1=CC=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=C1	REAL300017626447	0	39	-1.0	-44.86	336.75	1.67	-43.19
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017626448	0	34	-1.0	-55.30	326.94	4.21	-51.09
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C1	REAL300017626449	0	41	-1.0	-60.97	377.47	4.00	-56.97
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC=C1C(=O)OC	REAL300017626450	0	38	-1.0	-60.93	332.11	4.31	-56.62
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1Cl	REAL300017626451	0	35	-1.0	-46.30	317.25	3.12	-43.18
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017626452	0	44	-1.0	-55.78	378.34	0.43	-55.35
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017626453	0	39	-1.0	-41.48	349.30	2.43	-39.05
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017626454	0	32	-1.0	-53.63	316.66	4.01	-49.62
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C	REAL300017626455	0	40	-1.0	-44.78	351.41	-0.67	-45.45
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C	REAL300017626456	0	37	-2.0	-104.69	331.18	4.14	-100.55
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017626457	0	34	-2.0	-114.61	326.39	3.01	-111.60
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017626458	0	41	-2.0	-94.64	366.27	1.06	-93.58
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC	REAL300017626459	0	42	-2.0	-106.75	363.40	3.96	-102.79
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC	REAL300017626460	0	41	-2.0	-106.57	354.25	3.42	-103.15
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1	REAL300017626461	0	41	-2.0	-126.96	360.64	2.64	-124.32
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C	REAL300017626462	0	40	-2.0	-114.43	341.81	4.69	-109.74
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C	REAL300017626463	0	38	-2.0	-114.98	334.71	2.13	-112.85
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1	REAL300017626464	0	42	-2.0	-119.98	368.08	2.30	-117.68
CCOC1=CC=C(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017626465	0	41	-2.0	-126.03	359.27	3.50	-122.53
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017626466	0	31	-2.0	-103.78	302.04	1.58	-102.20
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300017626467	0	34	-2.0	-105.69	314.41	2.48	-103.21
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017626468	0	40	-2.0	-121.70	351.92	2.27	-119.43
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017626469	0	44	-2.0	-96.53	389.88	3.76	-92.77
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017626470	0	38	-2.0	-98.40	357.24	3.33	-95.07
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1	REAL300017626471	0	41	-2.0	-101.14	361.31	3.47	-97.67
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1	REAL300017626472	0	47	-2.0	-97.76	403.81	4.41	-93.35
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017626473	0	34	-2.0	-107.41	337.44	3.33	-104.08
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017626474	0	34	-2.0	-98.75	340.62	3.69	-95.06
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C	REAL300017626475	0	40	-2.0	-104.44	345.02	4.70	-99.74
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300017626476	0	37	-2.0	-99.08	326.00	4.10	-94.98
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017626477	0	34	-2.0	-102.09	331.07	3.08	-99.01
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COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017626479	0	34	-2.0	-95.10	323.78	3.90	-91.20
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017626480	0	34	-2.0	-105.55	314.65	2.55	-103.00
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COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017626482	0	34	-2.0	-109.77	330.47	3.01	-106.76
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017626483	0	34	-2.0	-106.77	328.12	2.92	-103.85
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F	REAL300017626484	0	37	-2.0	-107.34	328.89	3.11	-104.23
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=CC=C1F	REAL300017626485	0	41	-1.0	-42.99	362.86	3.57	-39.42
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017626486	0	40	-1.0	-50.53	335.26	2.76	-47.77
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017626487	0	32	-1.0	-54.21	301.77	3.45	-50.76
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H](COC)CC(=O)[O-]	REAL300017626488	0	51	-1.0	-52.79	406.09	5.19	-47.60
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017626489	0	35	-1.0	-46.45	330.46	3.53	-42.92
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017626490	0	33	-1.0	-52.36	316.17	3.73	-48.63
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1F	REAL300017626491	0	39	-1.0	-56.88	360.02	1.64	-55.24
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL300017626492	0	40	-1.0	-45.99	338.64	2.53	-43.46
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1Cl	REAL300017626493	0	36	-1.0	-53.55	340.87	3.24	-50.31
CCC1=CC=CC(CC)=C1S(=O)(=O)N[C@@H](COC)CC(=O)[O-]	REAL300017626494	0	44	-1.0	-52.90	337.90	6.09	-46.81
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC(S(C)(=O)=O)=C1C	REAL300017626495	0	44	-1.0	-57.61	365.66	1.54	-56.07
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C(=O)OC)=C1	REAL300017626496	0	35	-1.0	-42.50	329.21	1.67	-40.83
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COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017626499	0	38	-1.0	-50.68	348.90	2.70	-47.98
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COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017626502	0	34	-1.0	-38.76	330.84	3.21	-35.55
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)N(C(C)C)N=C1C	REAL300017626503	0	44	-1.0	-45.53	359.41	2.50	-43.03
CCOC(=O)N1CCC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])CC1	REAL300017626504	0	46	-1.0	-52.19	373.12	2.93	-49.26
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C2=COC(C)=N2)C=C1	REAL300017626505	0	41	-1.0	-50.89	358.07	1.01	-49.88
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017626506	0	31	-1.0	-40.45	308.81	0.98	-39.47
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017626507	0	35	-1.0	-47.61	312.58	2.42	-45.19
COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017626507	1	34	-2.0	-130.64	313.60	2.28	-128.36
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017626508	0	35	-1.0	-47.02	307.75	0.58	-46.44
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2CCCN12	REAL300017626509	0	36	-1.0	-52.48	299.80	1.08	-51.40
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017626510	0	40	-1.0	-45.00	335.39	2.58	-42.42
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=CC=C1Cl	REAL300017626511	0	36	-1.0	-57.09	324.88	2.63	-54.46
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C(=O)OC)SC2=CC=CC=C21	REAL300017626512	0	41	-1.0	-49.43	359.83	4.84	-44.59
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CC(=O)OC)C=C1	REAL300017626513	0	41	-1.0	-47.12	358.31	3.37	-43.75
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017626514	0	39	-1.0	-43.39	316.65	3.59	-39.80
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1	REAL300017626515	0	42	-1.0	-49.46	364.17	3.71	-45.75
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017626516	0	47	-1.0	-45.41	399.69	3.12	-42.29
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1	REAL300017626517	0	34	-1.0	-43.99	320.01	2.32	-41.67
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCN(C(C)=O)C2=C1	REAL300017626518	0	43	-1.0	-55.04	360.49	2.98	-52.06
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017626519	0	32	-1.0	-53.40	313.58	3.95	-49.45
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017626520	0	32	-1.0	-39.19	317.81	3.03	-36.16
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=C(C)C=C1OC	REAL300017626521	0	42	-1.0	-46.14	345.78	3.73	-42.41
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C(C)=C1	REAL300017626522	0	36	-1.0	-41.21	321.70	2.83	-38.38
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)OC)C(F)=C1	REAL300017626523	0	38	-1.0	-42.99	340.98	2.64	-40.35
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1OC	REAL300017626524	0	36	-1.0	-44.97	320.30	2.60	-42.37
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=CC=C1C	REAL300017626525	0	39	-1.0	-58.40	327.08	2.84	-55.56
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017626526	0	33	-1.0	-38.74	322.15	2.85	-35.89
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1C	REAL300017626527	0	39	-1.0	-55.96	342.52	3.53	-52.43
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C(Cl)=C(C(=O)OC)S1	REAL300017626528	0	38	-1.0	-43.72	349.84	3.76	-39.96
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NC(C)=O)C(F)=C1	REAL300017626529	0	39	-1.0	-46.44	344.11	0.97	-45.47
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=C(OC)C=C1Cl	REAL300017626530	0	40	-1.0	-54.38	354.06	2.59	-51.79
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017626531	0	36	-1.0	-44.50	327.15	1.60	-42.90
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017626532	0	35	-1.0	-42.14	326.01	3.01	-39.13
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])C=C1C	REAL300017626533	0	43	-1.0	-45.80	372.99	-0.99	-46.79
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(CC#N)=C1	REAL300017626534	0	36	-1.0	-44.44	323.92	3.09	-41.35
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C=C1Br	REAL300017626535	0	36	-1.0	-53.90	328.23	2.80	-51.10
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017626536	0	37	-1.0	-53.63	338.59	-2.49	-56.12
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1C)OCO2	REAL300017626537	0	38	-1.0	-55.22	323.60	2.20	-53.02
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1OC	REAL300017626538	0	38	-1.0	-45.46	325.66	3.31	-42.15
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017626539	0	32	-1.0	-50.89	313.74	3.18	-47.71
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=C(F)C=C1C	REAL300017626540	0	38	-1.0	-41.98	313.01	3.49	-38.49
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017626541	0	32	-1.0	-53.40	315.45	4.07	-49.33
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1OC)NC(=O)CO2	REAL300017626542	0	42	-1.0	-47.91	354.34	-0.69	-48.60
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)S1	REAL300017626543	0	30	-1.0	-38.98	294.80	1.53	-37.45
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017626544	0	33	-1.0	-46.84	299.39	0.44	-46.40
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC(OC)=C1	REAL300017626545	0	35	-1.0	-44.86	306.31	-0.57	-45.43
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017626546	0	32	-1.0	-43.00	300.77	2.52	-40.48
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)OC)C(OC)=C1	REAL300017626547	0	42	-1.0	-45.80	363.73	2.67	-43.13
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017626548	0	36	-1.0	-48.07	332.56	-0.79	-48.86
CCOC1=CC=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=C1	REAL300017626549	0	39	-1.0	-47.31	333.04	2.19	-45.12
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL300017626550	0	43	-1.0	-52.73	349.57	3.59	-49.14
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017626551	0	36	-1.0	-42.69	338.34	3.15	-39.54
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017626552	0	34	-2.0	-101.04	338.16	3.55	-97.49
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1OC	REAL300017626553	0	38	-2.0	-114.49	331.97	2.66	-111.83
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017626554	0	35	-2.0	-106.83	318.93	0.57	-106.26
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017626555	0	38	-2.0	-100.36	341.25	3.78	-96.58
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017626556	0	34	-2.0	-107.25	327.12	4.14	-103.11
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017626557	0	40	-2.0	-98.15	353.74	4.07	-94.08
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017626558	0	34	-2.0	-105.68	309.01	2.42	-103.26
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017626559	0	37	-2.0	-100.33	332.34	3.27	-97.06
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C(C(=O)[O-])=C1	REAL300017626560	0	38	-2.0	-110.90	337.48	2.57	-108.33
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017626561	0	38	-2.0	-100.31	340.89	2.76	-97.55
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017626562	0	38	-2.0	-99.90	347.44	2.86	-97.04
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017626563	0	34	-2.0	-95.37	316.51	3.38	-91.99
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017626564	0	34	-2.0	-102.87	322.62	2.91	-99.96
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F	REAL300017626565	0	37	-2.0	-112.87	328.58	3.06	-109.81
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017626566	0	42	-2.0	-96.31	373.89	3.90	-92.41
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017626567	0	34	-2.0	-100.04	314.92	2.53	-97.51
COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017626567	1	33	-3.0	-186.03	324.21	2.53	-183.50
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1	REAL300017626568	0	40	-2.0	-108.75	346.60	3.70	-105.05
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017626569	0	36	-2.0	-103.64	337.97	3.15	-100.49
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=C(C(=O)[O-])C=C1Cl	REAL300017626570	0	38	-2.0	-99.21	351.02	4.01	-95.20
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017626571	0	34	-2.0	-102.30	326.36	3.01	-99.29
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1	REAL300017626572	0	37	-2.0	-120.35	335.02	3.15	-117.20
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F	REAL300017626573	0	37	-2.0	-106.68	324.78	3.04	-103.64
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl	REAL300017626574	0	37	-2.0	-105.89	344.10	3.82	-102.07
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1	REAL300017626575	0	37	-2.0	-117.28	341.41	3.46	-113.82
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C	REAL300017626576	0	37	-2.0	-95.49	336.67	4.55	-90.94
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(OC)C=C1Cl	REAL300017626577	0	38	-2.0	-112.66	351.15	3.98	-108.68
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017626578	0	36	-2.0	-104.19	319.07	4.16	-100.03
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017626579	0	31	-2.0	-103.62	301.76	1.73	-101.89
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017626580	0	37	-2.0	-107.05	332.33	3.30	-103.75
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017626581	0	36	-2.0	-108.40	336.47	3.57	-104.83
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C	REAL300017626582	0	46	-2.0	-110.88	370.91	5.22	-105.66
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017626583	0	36	-2.0	-109.87	334.36	5.26	-104.61
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1	REAL300017626584	0	43	-2.0	-125.89	353.12	4.54	-121.35
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1	REAL300017626585	0	37	-2.0	-112.38	338.83	3.43	-108.95
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1	REAL300017626586	0	37	-2.0	-111.24	330.12	3.07	-108.17
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017626587	0	40	-2.0	-111.94	351.10	4.61	-107.33
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017626588	0	33	-1.0	-58.09	316.81	3.42	-54.67
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C#N)=CC=C1C	REAL300017626589	0	36	-1.0	-57.44	318.41	3.91	-53.53
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C(C(=O)N(C)C)=C1	REAL300017626590	0	46	-1.0	-46.99	379.75	2.09	-44.90
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1	REAL300017626591	0	40	-1.0	-46.61	355.50	3.06	-43.55
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL300017626592	0	37	-1.0	-42.19	324.68	3.13	-39.06
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC=C1Br	REAL300017626593	0	35	-1.0	-55.70	320.15	4.21	-51.49
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL300017626594	0	35	-1.0	-48.35	322.61	0.77	-47.58
COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL300017626594	1	34	-2.0	-116.11	318.67	0.39	-115.72
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2=CC=CC=C2OC)N=C1	REAL300017626595	0	43	-1.0	-51.22	370.24	2.68	-48.54
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017626596	0	34	-1.0	-47.14	313.74	1.41	-45.73
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N(C)C(C)=O)C=C1	REAL300017626597	0	42	-1.0	-51.90	348.40	2.18	-49.72
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(OC)C=CS1	REAL300017626598	0	33	-1.0	-51.89	293.45	1.29	-50.60
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C(NC(C)=O)=C1	REAL300017626599	0	42	-1.0	-59.00	355.52	1.77	-57.23
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CCCC(F)(F)F	REAL300017626600	0	34	-1.0	-40.12	304.52	1.55	-38.57
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017626601	0	37	-1.0	-46.31	326.29	2.06	-44.25
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017626602	0	38	-1.0	-58.43	328.53	0.46	-57.97
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL300017626603	0	44	-1.0	-48.62	355.46	2.48	-46.14
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017626604	0	34	-1.0	-40.30	317.25	1.22	-39.08
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC=C1Cl	REAL300017626605	0	35	-1.0	-55.28	318.68	3.26	-52.02
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(OC)C=CC=C1OC	REAL300017626606	0	40	-1.0	-49.95	334.93	2.49	-47.46
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)C(C)=C1	REAL300017626607	0	34	-1.0	-44.12	312.40	1.12	-43.00
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017626608	0	38	-1.0	-45.44	333.00	1.02	-44.42
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017626609	0	31	-1.0	-38.71	303.11	1.77	-36.94
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL300017626610	0	41	-1.0	-43.31	355.28	3.68	-39.63
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C)=C1C#N	REAL300017626611	0	36	-1.0	-60.79	319.52	3.61	-57.18
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(OC)=CC(OC)=C1	REAL300017626612	0	40	-1.0	-47.38	340.67	0.56	-46.82
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017626613	0	33	-1.0	-56.04	316.19	3.73	-52.31
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)N=CN2C	REAL300017626614	0	38	-1.0	-53.95	329.53	3.28	-50.67
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=CC2=CC=CN=C21	REAL300017626615	0	40	-1.0	-49.49	335.91	3.77	-45.72
CCC1=CC=C(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])C=C1CC	REAL300017626616	0	44	-1.0	-44.78	358.87	4.50	-40.28
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=C([N+](=O)[O-])C=C1C	REAL300017626617	0	40	-1.0	-41.69	334.89	4.08	-37.61
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C)=C1Cl	REAL300017626618	0	35	-1.0	-56.36	314.12	3.96	-52.40
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)OC(C(=O)OC)=C1	REAL300017626619	0	38	-1.0	-55.90	340.22	2.37	-53.53
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(C)S1	REAL300017626620	0	35	-1.0	-43.49	314.50	2.39	-41.10
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=CC=C1F	REAL300017626621	0	35	-1.0	-42.68	301.60	2.90	-39.78
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CN=C1N	REAL300017626622	0	33	-1.0	-51.02	304.41	0.59	-50.43
CCC1=NC=C(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])S1	REAL300017626623	0	34	-1.0	-44.09	312.30	0.57	-43.52
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017626624	0	38	-1.0	-63.70	329.01	4.70	-59.00
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSN=C1C(=O)OC	REAL300017626625	0	34	-1.0	-57.74	314.03	1.61	-56.13
COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(C(=O)OC)N=CS1	REAL300017626626	0	33	-2.0	-124.85	323.03	-0.36	-125.21
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C(=O)OC)N=CS1	REAL300017626626	1	34	-1.0	-50.00	316.14	0.27	-49.73
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL300017626627	0	38	-1.0	-42.47	328.74	3.26	-39.21
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017626628	0	40	-1.0	-50.44	341.31	0.40	-50.04
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017626629	0	43	-1.0	-44.34	344.28	0.39	-43.95
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)C(C(=O)OC)=C1	REAL300017626630	0	39	-1.0	-52.34	343.51	2.08	-50.26
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017626631	0	31	-1.0	-40.76	293.49	0.65	-40.11
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C)=C1F	REAL300017626632	0	35	-1.0	-44.85	300.92	2.50	-42.35
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)C(C)C)C=C1	REAL300017626633	0	43	-1.0	-46.54	363.95	3.77	-42.77
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017626634	0	35	-1.0	-43.56	325.91	3.19	-40.37
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017626635	0	35	-1.0	-40.10	326.21	3.21	-36.89
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017626636	0	32	-1.0	-43.37	298.01	2.76	-40.61
COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017626636	1	31	-2.0	-130.35	300.33	2.63	-127.72
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC(F)=C1	REAL300017626637	0	35	-1.0	-44.04	309.15	2.65	-41.39
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)C(OC)=C1	REAL300017626638	0	35	-1.0	-44.29	322.57	-0.14	-44.43
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL300017626639	0	36	-1.0	-45.00	330.06	3.06	-41.94
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)OC)N=C1	REAL300017626640	0	37	-1.0	-45.11	332.48	0.72	-44.39
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017626641	0	31	-1.0	-41.48	298.32	1.33	-40.15
COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017626641	1	30	-2.0	-119.89	303.00	1.27	-118.62
COCC1=CC=C(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])C=C1	REAL300017626642	0	39	-1.0	-44.05	336.43	1.65	-42.40
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL300017626643	0	37	-1.0	-43.25	324.10	2.49	-40.76
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1	REAL300017626644	0	38	-1.0	-42.47	352.83	3.07	-39.40
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017626645	0	35	-1.0	-54.73	327.06	0.90	-53.83
CCOC1=CC=C(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])C=N1	REAL300017626646	0	38	-1.0	-42.98	330.76	-0.43	-43.41
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300017626647	0	41	-1.0	-54.60	366.75	0.13	-54.47
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(NC(C)=O)=C1	REAL300017626648	0	39	-1.0	-46.99	342.50	1.02	-45.97
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCCN(C(C)=O)C2=C1	REAL300017626649	0	46	-1.0	-55.64	374.62	3.52	-52.12
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017626650	0	35	-1.0	-58.09	309.21	1.40	-56.69
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C	REAL300017626651	0	38	-1.0	-51.56	336.39	4.53	-47.03
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1OC	REAL300017626652	0	42	-1.0	-57.62	364.31	-0.39	-58.01
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCN(C(C)=O)CCC2=C1	REAL300017626653	0	49	-1.0	-49.28	394.01	3.86	-45.42
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)OC)C(C(F)(F)F)=C1	REAL300017626654	0	41	-1.0	-41.97	366.60	3.42	-38.55
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(C)C)=CC=C1Cl	REAL300017626655	0	41	-1.0	-55.75	355.59	5.31	-50.44
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017626656	0	35	-1.0	-53.97	320.73	3.45	-50.52
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017626657	0	35	-1.0	-54.57	319.48	4.83	-49.74
COCCNC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=C1	REAL300017626658	0	46	-1.0	-55.78	393.24	0.13	-55.65
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=C1	REAL300017626659	0	45	-1.0	-50.18	380.13	3.69	-46.49
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=CC=C1C	REAL300017626660	0	44	-1.0	-46.05	373.17	4.05	-42.00
CCOC(=O)CC1=CC=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=C1	REAL300017626661	0	44	-1.0	-46.68	380.53	4.28	-42.40
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=C1OC	REAL300017626662	0	43	-1.0	-46.24	366.87	1.92	-44.32
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=C(F)C=C1C	REAL300017626663	0	44	-1.0	-43.84	373.34	4.09	-39.75
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017626664	0	38	-1.0	-43.31	341.53	3.92	-39.39
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=C1	REAL300017626665	0	41	-1.0	-45.91	357.20	3.44	-42.47
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017626666	0	42	-1.0	-47.74	355.88	5.38	-42.36
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])C=C1	REAL300017626667	0	46	-1.0	-48.93	400.86	-0.28	-49.21
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1Br	REAL300017626668	0	35	-1.0	-45.94	320.49	3.23	-42.71
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=CN1C	REAL300017626669	0	44	-1.0	-49.98	384.35	3.20	-46.78
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017626670	0	36	-1.0	-44.34	327.86	2.85	-41.49
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017626671	0	35	-1.0	-44.71	313.89	2.79	-41.92
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)N=C1C	REAL300017626672	0	34	-1.0	-50.04	309.77	2.19	-47.85
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Br)N(C)C(C)=N1	REAL300017626673	0	35	-1.0	-51.15	320.97	1.29	-49.86
COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Br)N(C)C(C)=N1	REAL300017626673	1	34	-2.0	-135.81	324.44	1.33	-134.48
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017626674	0	33	-1.0	-42.42	305.12	0.82	-41.60
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC(C)(C)C(=O)OC	REAL300017626675	0	40	-1.0	-47.43	328.64	1.85	-45.58
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=C1	REAL300017626676	0	45	-1.0	-57.93	375.21	2.83	-55.10
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)OC)C=C1F	REAL300017626677	0	38	-1.0	-53.90	342.83	3.49	-50.41
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1OC	REAL300017626678	0	43	-1.0	-52.66	375.15	1.65	-51.01
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C(C(=O)OC(C)C)=C1	REAL300017626679	0	47	-1.0	-47.28	393.42	4.74	-42.54
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=C(C)C=C1	REAL300017626680	0	38	-1.0	-44.53	324.71	3.31	-41.22
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])C=C1	REAL300017626681	0	44	-1.0	-52.58	385.02	1.14	-51.44
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1(C(=O)OC)CCCC1	REAL300017626682	0	44	-1.0	-41.99	349.59	3.58	-38.41
COCC1=CC(Cl)=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=C1	REAL300017626683	0	39	-1.0	-42.99	353.13	2.14	-40.85
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C)=C1	REAL300017626684	0	38	-1.0	-41.19	336.11	3.48	-37.71
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017626685	0	43	-1.0	-43.41	386.80	5.32	-38.09
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(CC(=O)OC)=C1	REAL300017626686	0	41	-1.0	-46.77	358.64	3.40	-43.37
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC12CCC(CC1)C2	REAL300017626687	0	42	-1.0	-42.71	328.46	3.32	-39.39
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1Br	REAL300017626688	0	38	-1.0	-43.53	340.99	3.86	-39.67
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1(C(=O)OC)CCC1	REAL300017626689	0	41	-1.0	-42.10	338.72	2.88	-39.22
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017626690	0	32	-1.0	-39.13	314.37	2.18	-36.95
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=C1	REAL300017626691	0	45	-1.0	-48.43	391.17	2.28	-46.15
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=C1	REAL300017626692	0	48	-1.0	-48.43	413.03	3.21	-45.22
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1(C(=O)OC)CCCCC1	REAL300017626693	0	47	-1.0	-42.07	360.08	4.08	-37.99
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(OC)C=CC=C1OC(F)(F)F	REAL300017626694	0	40	-1.0	-47.94	351.26	2.93	-45.01
COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300017626695	0	33	-2.0	-137.77	312.20	0.79	-136.98
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300017626695	1	34	-1.0	-50.71	309.88	0.81	-49.90
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CNC2=CC=CC=C12	REAL300017626696	0	36	-1.0	-57.49	318.00	1.98	-55.51
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1	REAL300017626697	0	45	-1.0	-52.02	381.47	5.79	-46.23
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017626698	0	35	-1.0	-46.14	325.90	3.22	-42.92
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=C(C)C=C(C#N)C=C1C	REAL300017626699	0	42	-1.0	-41.81	354.25	4.26	-37.55
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CCC(C)(C)C1CC1	REAL300017626700	0	44	-1.0	-41.59	343.82	3.37	-38.22
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017626701	0	36	-1.0	-44.98	329.91	3.66	-41.32
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CCCC(C)(F)F	REAL300017626702	0	37	-1.0	-41.95	319.01	2.08	-39.87
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CCCC1=CC=CC=C1	REAL300017626703	0	41	-1.0	-42.58	346.30	4.19	-38.39
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017626704	0	34	-2.0	-99.86	319.30	2.55	-97.31
COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017626704	1	33	-3.0	-181.39	328.95	2.54	-178.85
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)OC(C(N)=O)=C1	REAL300017626705	0	36	-1.0	-58.83	324.26	-1.62	-60.45
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(CC(=O)[O-])=CC(OC)=C1OC	REAL300017626706	0	45	-2.0	-105.53	381.66	3.34	-102.19
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC	REAL300017626707	0	38	-2.0	-107.18	331.72	2.66	-104.52
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017626708	0	34	-2.0	-111.71	307.19	2.40	-109.31
CCCC1=CC=CC=C1S(=O)(=O)N[C@@H](COC)CC(=O)[O-]	REAL300017626709	0	41	-1.0	-44.28	326.97	4.56	-39.72
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017626710	0	41	-1.0	-46.63	342.18	2.66	-43.97
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC=C1C(F)F	REAL300017626711	0	32	-1.0	-40.04	289.26	2.14	-37.90
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017626712	0	38	-1.0	-44.03	331.21	3.48	-40.55
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)N(CC2=CC=CC=C2)N=C1C	REAL300017626713	0	48	-1.0	-45.55	394.85	4.67	-40.88
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017626714	0	37	-1.0	-59.17	318.45	3.37	-55.80
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCN2C(C)=O	REAL300017626715	0	52	-1.0	-58.69	408.44	4.39	-54.30
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=CN1C	REAL300017626716	0	39	-1.0	-44.96	344.89	2.32	-42.64
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1	REAL300017626717	0	46	-1.0	-44.29	377.25	2.03	-42.26
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017626718	0	47	-1.0	-61.94	392.37	4.59	-57.35
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])C=C21	REAL300017626719	0	46	-1.0	-54.99	382.52	3.86	-51.13
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017626720	0	39	-1.0	-45.55	332.21	1.62	-43.93
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=NN1C1CCC1	REAL300017626721	0	39	-1.0	-45.42	324.65	1.51	-43.91
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017626722	0	42	-1.0	-43.58	344.51	2.68	-40.90
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017626723	0	36	-3.0	-193.98	338.53	3.08	-190.90
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1O	REAL300017626724	0	38	-2.0	-111.60	332.55	1.81	-109.79
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017626725	0	34	-3.0	-193.87	309.92	1.57	-192.30
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017626725	1	35	-2.0	-112.34	320.82	1.18	-111.16
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017626726	0	33	-2.0	-105.04	306.31	1.28	-103.76
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)NN=C1C(=O)[O-]	REAL300017626727	0	34	-2.0	-131.18	303.69	0.32	-130.86
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1C	REAL300017626728	0	37	-2.0	-112.75	330.46	4.12	-108.63
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017626729	0	31	-2.0	-105.47	302.71	1.32	-104.15
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017626730	0	38	-1.0	-47.13	349.46	2.87	-44.26
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017626731	0	38	-1.0	-46.71	332.39	-0.81	-47.52
COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(Br)C=CO1	REAL300017626732	0	28	-2.0	-122.12	287.95	0.48	-121.64
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Br)C=CO1	REAL300017626732	1	29	-1.0	-43.39	283.70	0.77	-42.62
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2CCCCN12	REAL300017626733	0	39	-1.0	-50.63	316.10	1.67	-48.96
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(OC)C(F)=C1	REAL300017626734	0	36	-1.0	-42.63	327.22	1.47	-41.16
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(OC)C=C1F	REAL300017626735	0	36	-1.0	-43.09	316.27	1.25	-41.84
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(OC)C=C1C(C)C	REAL300017626736	0	48	-1.0	-56.51	383.31	4.66	-51.85
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC=C1OC(C)C	REAL300017626737	0	42	-1.0	-59.02	356.38	4.06	-54.96
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)SC=C1C	REAL300017626738	0	35	-1.0	-42.01	300.70	2.51	-39.50
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OC(C)C2	REAL300017626739	0	40	-1.0	-51.06	328.38	2.87	-48.19
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(C(C)(C)C)S1	REAL300017626740	0	40	-1.0	-45.12	350.94	1.64	-43.48
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1	REAL300017626741	0	40	-1.0	-46.38	348.91	4.18	-42.20
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC(F)=C1OC	REAL300017626742	0	36	-1.0	-46.11	317.11	2.58	-43.53
COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC(F)=C1OC	REAL300017626742	1	35	-2.0	-127.51	320.73	2.49	-125.02
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)SC(C)=C1Br	REAL300017626743	0	35	-1.0	-40.43	324.91	3.30	-37.13
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CCC2C	REAL300017626744	0	49	-1.0	-57.29	390.95	4.00	-53.29
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017626745	0	38	-1.0	-47.58	332.05	2.47	-45.11
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CC2C	REAL300017626746	0	46	-1.0	-60.02	380.57	3.56	-56.46
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC=C1Cl	REAL300017626747	0	29	-1.0	-53.50	288.47	2.19	-51.31
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=NN1C	REAL300017626748	0	32	-1.0	-41.93	305.44	0.19	-41.74
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017626749	0	34	-1.0	-40.95	315.65	1.07	-39.88
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C2N=CC=CN2N=C1C	REAL300017626750	0	37	-1.0	-55.65	324.20	1.53	-54.12
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1	REAL300017626751	0	41	-1.0	-54.89	327.76	2.77	-52.12
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017626752	0	36	-1.0	-55.27	337.84	3.35	-51.92
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=NON=C2C=C1	REAL300017626753	0	33	-1.0	-39.86	296.43	0.75	-39.11
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017626754	0	35	-1.0	-45.31	321.21	3.45	-41.86
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017626755	0	36	-1.0	-54.87	337.34	3.37	-51.50
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017626756	0	35	-1.0	-51.07	326.35	1.62	-49.45
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C2CC2)=NN1C	REAL300017626757	0	39	-1.0	-46.84	329.60	1.53	-45.31
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=C(C)C(F)=C1C	REAL300017626758	0	41	-1.0	-41.21	333.25	4.18	-37.03
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(OC)=C1OC	REAL300017626759	0	40	-1.0	-46.32	328.75	1.95	-44.37
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017626760	0	41	-1.0	-49.14	350.00	-0.83	-49.97
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C(C#N)=C1	REAL300017626761	0	33	-1.0	-38.56	322.19	2.85	-35.71
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=COC2=CC=CC=C12	REAL300017626762	0	35	-1.0	-47.13	304.75	1.95	-45.18
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC(OC)=C1OC	REAL300017626763	0	40	-1.0	-49.04	340.12	2.25	-46.79
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)N=C1C1CCCC1	REAL300017626764	0	45	-1.0	-55.13	366.04	3.41	-51.72
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C#N)SC2=CC=CC=C21	REAL300017626765	0	36	-1.0	-46.99	331.43	3.82	-43.17
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)N=C1C1CC1	REAL300017626766	0	39	-1.0	-55.59	337.27	2.67	-52.92
COC[C@@H](CC(=O)[O-])NC(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017626767	0	34	-1.0	-48.54	320.35	6.13	-42.41
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017626768	0	36	-1.0	-45.42	320.95	1.50	-43.92
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017626769	0	36	-1.0	-57.84	338.01	3.37	-54.47
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017626770	0	35	-1.0	-48.23	308.47	1.19	-47.04
COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017626770	1	34	-2.0	-132.69	313.23	1.09	-131.60
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C2N=NN(C)C2=CC=C1	REAL300017626771	0	37	-1.0	-52.11	319.43	0.44	-51.67
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017626772	0	32	-2.0	-98.02	313.98	2.03	-95.99
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Br)=C(C)C=C1C	REAL300017626773	0	38	-1.0	-54.78	338.53	4.67	-50.11
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCCC(C)(C)C1	REAL300017626774	0	43	-1.0	-41.93	335.66	2.60	-39.33
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017626775	0	38	-1.0	-42.28	348.62	3.06	-39.22
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017626776	0	35	-1.0	-53.36	317.84	2.40	-50.96
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL300017626777	0	42	-1.0	-55.34	351.97	3.06	-52.28
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(C)C)=CC=C1C(C)C	REAL300017626778	0	50	-1.0	-57.89	389.01	6.60	-51.29
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017626779	0	38	-1.0	-43.59	352.90	3.84	-39.75
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)SC=C1	REAL300017626780	0	29	-1.0	-41.15	280.25	1.33	-39.82
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017626781	0	42	-1.0	-49.94	356.41	2.58	-47.36
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017626782	0	36	-1.0	-48.92	307.38	3.92	-45.00
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017626783	0	43	-1.0	-44.87	373.93	5.12	-39.75
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(C)(C)C(N)=O)C=C1	REAL300017626784	0	45	-1.0	-55.07	371.50	0.33	-54.74
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(OC)C=CC2=CC=CN=C21	REAL300017626785	0	41	-1.0	-56.74	345.47	3.14	-53.60
CCCC1=CC=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=C1	REAL300017626786	0	41	-1.0	-44.12	346.08	4.17	-39.95
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=NN1C	REAL300017626787	0	38	-1.0	-44.26	339.77	0.43	-43.83
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC=C1C#N	REAL300017626788	0	33	-1.0	-57.91	306.77	3.17	-54.74
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C2CCCC2=NN1C	REAL300017626789	0	39	-1.0	-47.54	329.42	1.56	-45.98
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017626790	0	36	-1.0	-39.06	338.14	3.30	-35.76
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=C(C(=O)OC)C=C2C=C1	REAL300017626791	0	44	-1.0	-47.18	382.26	4.87	-42.31
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=CC=C1C	REAL300017626792	0	38	-1.0	-43.00	307.94	3.51	-39.49
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=NN1C(C)(C)C	REAL300017626793	0	41	-1.0	-43.67	323.72	1.79	-41.88
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C(C)(C)C)N=C1	REAL300017626794	0	41	-1.0	-48.48	346.93	1.66	-46.82
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CNN=C1C1CCC1	REAL300017626795	0	39	-1.0	-53.67	331.28	1.82	-51.85
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(C(F)(F)F)C(C)=C1	REAL300017626796	0	37	-1.0	-44.01	332.65	1.75	-42.26
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017626797	0	35	-1.0	-39.51	326.79	3.00	-36.51
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(CF)C=C1	REAL300017626798	0	35	-1.0	-43.05	309.34	2.74	-40.31
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017626799	0	32	-1.0	-40.89	295.83	2.37	-38.52
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017626800	0	32	-1.0	-38.55	313.66	2.11	-36.44
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCC(F)(F)CC1	REAL300017626801	0	37	-1.0	-52.55	304.45	1.69	-50.86
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017626802	0	35	-1.0	-41.27	333.58	3.37	-37.90
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C)=C1C	REAL300017626803	0	38	-1.0	-56.25	314.67	4.07	-52.18
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017626804	0	35	-1.0	-62.76	300.84	4.17	-58.59
CCCC(=O)C1=CC=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=C1	REAL300017626805	0	43	-1.0	-52.42	366.26	4.00	-48.42
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017626806	0	43	-1.0	-44.73	351.30	5.03	-39.70
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C	REAL300017626807	0	42	-1.0	-45.28	361.93	3.62	-41.66
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017626808	0	38	-1.0	-42.93	342.77	2.96	-39.97
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CC2=CC=CC=C2C1	REAL300017626809	0	38	-1.0	-44.34	323.91	2.66	-41.68
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F	REAL300017626810	0	37	-1.0	-45.31	333.82	2.78	-42.53
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017626811	0	41	-1.0	-57.70	355.80	1.88	-55.82
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017626812	0	32	-1.0	-55.06	302.41	3.08	-51.98
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C2CC2)=C1	REAL300017626813	0	39	-1.0	-44.86	330.59	4.02	-40.84
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(OC)SC=C1	REAL300017626814	0	33	-1.0	-44.52	297.14	0.76	-43.76
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017626815	0	35	-1.0	-54.88	309.13	4.38	-50.50
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)OC)=C(C)S1	REAL300017626816	0	38	-1.0	-43.99	346.76	2.31	-41.68
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017626817	0	39	-1.0	-44.54	329.79	3.97	-40.57
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017626818	0	42	-1.0	-45.47	342.77	2.25	-43.22
CCC(C)N1N=CC=C1S(=O)(=O)N[C@@H](COC)CC(=O)[O-]	REAL300017626819	0	41	-1.0	-43.54	340.52	1.78	-41.76
CNC(=O)NC1=CC=C(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])C=C1	REAL300017626820	0	41	-1.0	-51.18	352.62	-0.55	-51.73
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(S(C)(=O)=O)=CS1	REAL300017626821	0	35	-1.0	-54.85	336.45	-1.51	-56.36
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N(C)C1CCCCCC1	REAL300017626822	0	46	-1.0	-55.30	349.81	3.67	-51.63
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(F)C=C1OC	REAL300017626823	0	36	-1.0	-43.34	316.08	2.19	-41.15
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)N=C1C1CCOCC1	REAL300017626824	0	46	-1.0	-55.42	376.23	1.78	-53.64
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(C)(F)F)=C1	REAL300017626825	0	38	-1.0	-47.18	334.90	3.48	-43.70
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017626826	0	36	-1.0	-46.81	320.97	1.50	-45.31
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017626827	0	47	-1.0	-42.21	376.34	4.83	-37.38
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)S1	REAL300017626828	0	33	-1.0	-42.98	305.04	0.49	-42.49
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=C(C)C2=CC=CN=C21	REAL300017626829	0	43	-1.0	-50.48	353.03	4.25	-46.23
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017626830	0	40	-1.0	-39.44	337.21	2.30	-37.14
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CCF)N=C1	REAL300017626831	0	35	-1.0	-45.62	315.01	0.64	-44.98
CCOCC1=CC=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=C1	REAL300017626832	0	42	-1.0	-44.98	358.61	2.65	-42.33
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017626833	0	34	-2.0	-112.06	311.55	2.43	-109.63
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1	REAL300017626834	0	34	-2.0	-109.32	320.58	2.57	-106.75
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C2=CC=CC=C2)=NN1C	REAL300017626835	0	42	-1.0	-47.53	363.16	3.28	-44.25
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017626836	0	45	-1.0	-45.66	368.91	2.87	-42.79
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017626837	0	43	-1.0	-45.49	370.93	4.81	-40.68
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1CF	REAL300017626838	0	35	-1.0	-56.08	299.55	3.80	-52.28
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C(Br)C(C)=C1	REAL300017626839	0	38	-1.0	-42.52	339.41	3.67	-38.85
CCN1N=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=C1Cl	REAL300017626840	0	35	-1.0	-52.99	324.38	1.68	-51.31
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017626841	0	36	-1.0	-44.92	333.93	3.75	-41.17
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=C(SC(C(=O)OC)=C2)S1	REAL300017626842	0	38	-1.0	-43.41	367.47	3.20	-40.21
COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017626843	0	31	-2.0	-122.83	313.61	2.79	-120.04
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017626844	0	34	-1.0	-42.79	316.09	1.02	-41.77
COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017626844	1	33	-2.0	-120.66	324.98	1.10	-119.56
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017626845	0	37	-1.0	-48.46	338.02	3.13	-45.33
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017626846	0	37	-1.0	-60.04	335.39	3.81	-56.23
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C2=CC=CC=C21	REAL300017626847	0	41	-1.0	-59.22	340.94	5.72	-53.50
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017626848	0	39	-1.0	-46.01	339.29	2.29	-43.72
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)C(=O)N2C	REAL300017626849	0	46	-1.0	-44.98	385.93	3.42	-41.56
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017626850	0	32	-1.0	-40.77	302.46	2.41	-38.36
COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017626850	1	31	-2.0	-121.27	311.85	2.45	-118.82
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(S(C)(=O)=O)=C(C)O1	REAL300017626851	0	38	-1.0	-60.06	345.99	-1.68	-61.74
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C)N=C1C1=CC=CC=C1	REAL300017626852	0	42	-1.0	-51.36	351.61	3.34	-48.02
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017626853	0	38	-1.0	-44.39	347.43	0.38	-44.01
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C=CC1=CC=C(F)C=C1	REAL300017626854	0	36	-1.0	-42.81	322.08	3.30	-39.51
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017626855	0	36	-1.0	-42.56	336.96	3.84	-38.72
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017626856	0	36	-1.0	-42.58	336.96	3.86	-38.72
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017626857	0	36	-1.0	-43.27	326.08	3.34	-39.93
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCCCC1C(=O)OC	REAL300017626858	0	43	-1.0	-43.67	336.16	2.80	-40.87
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C	REAL300017626859	0	54	-1.0	-45.94	411.48	6.12	-39.82
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1	REAL300017626860	0	35	-1.0	-39.93	327.11	2.76	-37.17
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C(C)=CC1=CC=C(OC)C=C1	REAL300017626861	0	43	-1.0	-43.89	351.86	2.91	-40.98
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C=CC(=O)OC)C=C1	REAL300017626862	0	42	-1.0	-45.38	368.00	3.83	-41.55
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=NN1	REAL300017626863	0	38	-1.0	-44.90	336.83	0.32	-44.58
CCOC(=O)C1=N[N-]C(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=C1	REAL300017626863	1	37	-2.0	-108.35	333.29	0.17	-108.18
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=N[N-]1	REAL300017626863	1	37	-2.0	-108.23	333.29	0.15	-108.08
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(OC)C(OC)=CS1	REAL300017626864	0	37	-1.0	-48.58	324.95	0.90	-47.68
COC[C@@H](CC(=O)[O-])NC(=O)N1C[C@H]2CC[C@@](C)(C1)C2(C)C	REAL300017626865	0	49	-1.0	-52.89	350.84	6.65	-46.24
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL300017626866	0	44	-1.0	-55.05	339.96	3.20	-51.85
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N(C)CCC1=CC=CC=C1	REAL300017626867	0	43	-1.0	-56.00	359.47	4.45	-51.55
COC[C@@H](CC(=O)[O-])NC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1	REAL300017626868	0	43	-1.0	-61.04	355.07	9.45	-51.59
COC[C@@H](CC(=O)[O-])NC(=O)N1CCC(CC2=CC=CC=C2)CC1	REAL300017626869	0	49	-1.0	-52.25	379.80	8.20	-44.05
COC[C@@H](CC(=O)[O-])NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1	REAL300017626870	0	50	-1.0	-57.00	380.69	5.54	-51.46
COC[C@@H](CC(=O)[O-])NC(=O)N1CCC(C(=O)OC)CC1	REAL300017626871	0	42	-1.0	-56.85	336.52	4.64	-52.21
COC[C@@H](CC(=O)[O-])NC(=O)N(C)C1CCS(=O)(=O)C1	REAL300017626872	0	39	-1.0	-55.21	324.62	1.08	-54.13
COC[C@@H](CC(=O)[O-])NC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C	REAL300017626873	0	51	-1.0	-53.74	398.72	5.22	-48.52
COC[C@@H](CC(=O)[O-])NC(=O)N1CCOC(C(=O)OC)C1	REAL300017626874	0	40	-1.0	-53.88	328.90	3.08	-50.80
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017626875	0	36	-1.0	-42.74	315.19	2.70	-40.04
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017626876	0	36	-1.0	-44.14	327.16	1.61	-42.53
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL300017626877	0	38	-1.0	-47.84	326.42	2.09	-45.75
COC[C@@H](CC(=O)[O-])NC(=O)N1CCC(OC(C)=O)CC1	REAL300017626878	0	42	-1.0	-53.58	337.70	4.88	-48.70
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)C=CN2C	REAL300017626879	0	39	-1.0	-50.40	335.39	3.69	-46.71
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017626880	0	35	-1.0	-42.23	304.74	3.43	-38.80
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017626881	0	41	-1.0	-42.55	360.19	2.42	-40.13
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017626882	0	29	-1.0	-38.65	307.34	2.12	-36.53
COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017626882	1	28	-2.0	-112.06	308.65	2.00	-110.06
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)N(C)N=C1	REAL300017626883	0	32	-1.0	-43.79	293.74	-0.25	-44.04
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)N(C2=CC=CC=C2)N=C1C	REAL300017626884	0	45	-1.0	-52.10	372.05	4.23	-47.87
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=C2C(=C1)C(C)(C)C(=O)N2C	REAL300017626885	0	49	-1.0	-45.42	399.61	3.88	-41.54
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017626886	0	35	-1.0	-43.33	337.32	3.46	-39.87
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017626887	0	37	-1.0	-41.85	333.17	2.57	-39.28
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL300017626888	0	40	-1.0	-55.46	328.37	2.22	-53.24
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017626889	0	43	-1.0	-45.53	371.24	4.84	-40.69
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1C(C)(F)F	REAL300017626890	0	38	-1.0	-63.62	318.20	4.72	-58.90
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017626891	0	37	-1.0	-46.10	336.20	0.50	-45.60
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017626892	0	33	-1.0	-44.64	315.82	0.94	-43.70
COC[C@@H](CC(=O)[O-])NC(=O)N1CCCC(OC(C)=O)C1	REAL300017626893	0	42	-1.0	-69.24	333.75	5.66	-63.58
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=NN1COC	REAL300017626894	0	36	-1.0	-46.52	310.73	-1.62	-48.14
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)C=C1C	REAL300017626895	0	34	-1.0	-51.39	309.50	2.08	-49.31
C=C(C)COC1=CC=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=C1	REAL300017626896	0	43	-1.0	-47.92	365.36	3.59	-44.33
CCN1C=C(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])C(C2CC2)=N1	REAL300017626897	0	42	-1.0	-55.31	361.12	3.54	-51.77
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)C=CC2=NSN=C21	REAL300017626898	0	36	-1.0	-51.69	313.91	0.99	-50.70
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017626899	0	38	-1.0	-43.99	344.25	4.74	-39.25
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCC(OC(C)=O)C1	REAL300017626900	0	40	-1.0	-56.72	341.97	1.99	-54.73
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017626901	0	42	-1.0	-44.58	372.24	5.84	-38.74
CCC1=CC(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=CC=C1Br	REAL300017626902	0	38	-1.0	-41.84	340.72	3.83	-38.01
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=NN1C1CCCC1	REAL300017626903	0	45	-1.0	-46.53	364.72	2.83	-43.70
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CS1	REAL300017626904	0	29	-1.0	-40.77	291.10	1.53	-39.24
COCCC1=CC=C(OC)C(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])=C1	REAL300017626905	0	46	-1.0	-47.48	380.18	2.59	-44.89
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017626906	0	38	-1.0	-56.29	341.11	5.67	-50.62
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C2COCCC2=NN1C	REAL300017626907	0	40	-1.0	-46.57	333.35	-0.25	-46.82
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1C1CC1	REAL300017626908	0	39	-1.0	-46.58	316.90	4.32	-42.26
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCC(C)(C)CC1	REAL300017626909	0	43	-1.0	-54.29	327.35	2.60	-51.69
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCC(COC(C)=O)CC1	REAL300017626910	0	46	-1.0	-44.91	376.06	2.95	-41.96
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)OC	REAL300017626911	0	46	-1.0	-67.60	384.46	3.28	-64.32
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017626912	0	42	-1.0	-57.07	337.90	0.35	-56.72
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)N=C1C	REAL300017626913	0	38	-1.0	-51.92	325.06	0.27	-51.65
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CN=C1OC	REAL300017626914	0	38	-1.0	-46.81	322.43	0.09	-46.72
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017626915	0	47	-1.0	-44.98	383.18	2.32	-42.66
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CN=C1OC	REAL300017626916	0	35	-1.0	-43.50	317.72	-0.06	-43.56
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL300017626917	0	38	-1.0	-45.17	329.05	-0.67	-45.84
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(CC(C)C)N=C1	REAL300017626918	0	41	-1.0	-44.12	349.91	2.03	-42.09
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN(C(C)C)N=C1C	REAL300017626919	0	41	-1.0	-54.09	348.13	2.46	-51.63
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017626920	0	31	-1.0	-46.46	309.89	0.03	-46.43
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C#N)C=CS1	REAL300017626921	0	30	-1.0	-45.63	291.97	1.33	-44.30
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017626922	0	36	-1.0	-41.49	346.63	4.17	-37.32
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=NN1C(C)C	REAL300017626923	0	38	-1.0	-44.94	318.91	0.90	-44.04
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=C(C(=O)OC)C(C)=C1	REAL300017626924	0	40	-1.0	-45.57	348.52	1.29	-44.28
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL300017626925	0	35	-1.0	-46.33	314.11	4.06	-42.27
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=NN1CC1CC1	REAL300017626926	0	39	-1.0	-50.58	335.09	2.93	-47.65
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017626927	0	39	-1.0	-49.40	333.84	3.31	-46.09
COC[C@@H](CC(=O)[O-])NS(=O)(=O)CC1=CC(OC)=NO1	REAL300017626928	0	35	-1.0	-42.84	311.53	-1.78	-44.62
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCC2=CC=CN=C21	REAL300017626929	0	37	-1.0	-49.91	316.26	2.45	-47.46
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)N(C(C)C)N=C1	REAL300017626930	0	41	-1.0	-57.06	347.02	2.54	-54.52
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017626931	0	39	-1.0	-43.18	341.17	4.11	-39.07
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CN=CC(C(F)F)=C1	REAL300017626932	0	34	-1.0	-44.87	309.09	0.98	-43.89
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2C)C=C1	REAL300017626933	0	46	-1.0	-45.55	391.43	5.58	-39.97
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017626934	0	39	-1.0	-47.76	343.21	4.16	-43.60
COC[C@@H](CC(=O)[O-])NC(=O)N1CCC(C(F)(F)F)CC1	REAL300017626935	0	39	-1.0	-55.27	314.82	5.62	-49.65
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CNC2=CC(Cl)=CC=C21	REAL300017626936	0	36	-1.0	-55.27	333.29	3.25	-52.02
COC[C@@H](CC(=O)[O-])NC(=O)N1CC=C(Br)CC1	REAL300017626937	0	34	-1.0	-51.56	295.33	4.49	-47.07
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017626938	0	35	-1.0	-45.45	312.73	2.73	-42.72
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N(C)C1CCS(=O)(=O)C1	REAL300017626939	0	40	-1.0	-43.05	332.15	-2.26	-45.31
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CC2CCC(C1)O2	REAL300017626940	0	39	-1.0	-43.62	312.79	0.29	-43.33
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCC(C#N)CC1	REAL300017626941	0	38	-1.0	-57.01	313.30	1.85	-55.16
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017626942	0	41	-2.0	-122.72	355.65	4.37	-118.35
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017626943	0	39	-1.0	-50.35	329.57	4.46	-45.89
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C(Cl)=C1Cl	REAL300017626944	0	35	-1.0	-53.22	331.16	3.64	-49.58
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017626945	0	36	-1.0	-40.20	326.14	1.70	-38.50
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017626946	0	39	-1.0	-48.02	343.68	2.76	-45.26
COC[C@@H](CC(=O)[O-])[N-]S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017626946	1	38	-2.0	-126.95	352.19	2.90	-124.05
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(OC)C=C1C(F)F	REAL300017626947	0	39	-1.0	-53.63	333.21	3.27	-50.36
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C(F)(F)F)=CN=C1OC	REAL300017626948	0	38	-1.0	-43.11	340.11	0.44	-42.67
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC=C(C)C2=CC=CN=C21	REAL300017626949	0	40	-1.0	-51.95	332.80	3.67	-48.28
COC[C@@H](CC(=O)[O-])NC(=O)N1CC(OCC2=CC=CC=C2)C1	REAL300017626950	0	44	-1.0	-52.46	370.89	5.66	-46.80
COC[C@@H](CC(=O)[O-])NC(=O)N1CC(NC(=O)OC(C)(C)C)C1	REAL300017626951	0	47	-1.0	-52.12	381.70	2.45	-49.67
COC[C@@H](CC(=O)[O-])NC(=O)N1CCC(COC(C)=O)CC1	REAL300017626952	0	45	-1.0	-55.76	358.80	5.58	-50.18
COC[C@@H](CC(=O)[O-])NC(=O)N1CCCC(C(=O)OC)C1	REAL300017626953	0	42	-1.0	-52.14	336.34	4.59	-47.55
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CC=C(Br)CC1	REAL300017626954	0	35	-1.0	-51.85	309.30	2.32	-49.53
CCC1=C(S(=O)(=O)N[C@@H](COC)CC(=O)[O-])C=C(C(=O)[O-])O1	REAL300017626955	0	37	-2.0	-105.47	328.19	3.28	-102.19
COC[C@@H](CC(=O)[O-])NS(=O)(=O)N1CCC(F)(F)C1	REAL300017626956	0	34	-1.0	-52.96	296.39	1.21	-51.75
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CC(C)=CC=C1OC(C)C	REAL300017626957	0	45	-1.0	-60.42	371.41	4.65	-55.77
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C(C)SC(Cl)=C1	REAL300017626958	0	32	-1.0	-52.61	309.16	3.19	-49.42
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21	REAL300017626959	0	39	-1.0	-55.31	355.18	3.74	-51.57
COC[C@@H](CC(=O)[O-])NS(=O)(=O)C1=C2CCCCN2N=C1	REAL300017626960	0	39	-1.0	-56.65	328.71	2.08	-54.57
CCN1C=C(S(=O)(=O)N2C[C@@H](F)C[C@H]2CC(=O)[O-])C=C1C(=O)[O-]	REAL300017626961	0	38	-2.0	-96.73	336.10	5.64	-91.09
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@@H](F)C[C@H]1CC(=O)[O-]	REAL300017626962	0	43	-2.0	-113.58	350.49	7.21	-106.37
O=C([O-])C[C@@H]1C[C@H](F)CN1S(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCCC2	REAL300017626963	0	44	-2.0	-118.13	358.97	8.13	-110.00
O=C([O-])C[C@@H]1C[C@H](F)CN1S(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCC2	REAL300017626964	0	41	-2.0	-116.39	345.86	7.41	-108.98
CC1=CC=C(S(=O)(=O)N2C[C@@H](F)C[C@H]2CC(=O)[O-])C=C1	REAL300017626965	0	35	-1.0	-50.17	301.78	5.79	-44.38
O=C([O-])C[C@@H]1C[C@H](F)CN1S(=O)(=O)C1=CC(F)=CC(Cl)=C1	REAL300017626966	0	32	-1.0	-46.74	303.48	5.69	-41.05
O=C([O-])C[C@@H]1C[C@H](F)CN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Cl	REAL300017626967	0	34	-2.0	-105.37	314.95	6.01	-99.36
O=C([O-])C[C@@H]1C[C@H](F)CN1S(=O)(=O)C1=CC=C(Cl)C(C(=O)[O-])=C1	REAL300017626968	0	34	-2.0	-93.67	320.36	5.82	-87.85
O=C([O-])C[C@@H]1C[C@H](F)CN1S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300017626969	0	34	-2.0	-96.27	308.24	5.43	-90.84
CC1=CC=C(S(=O)(=O)N2C[C@@H](F)C[C@H]2CC(=O)[O-])C=C1C(=O)[O-]	REAL300017626970	0	37	-2.0	-122.44	328.02	6.06	-116.38
O=C([O-])C[C@@H]1C[C@H](F)CN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300017626971	0	34	-2.0	-99.68	308.07	5.41	-94.27
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2C[C@@H](F)C[C@H]2CC(=O)[O-])=C1C	REAL300017626972	0	40	-2.0	-116.50	333.20	6.73	-109.77
O=C([O-])CC1=CC=C(S(=O)(=O)N2C[C@@H](F)C[C@H]2CC(=O)[O-])S1	REAL300017626973	0	34	-2.0	-101.01	323.98	5.41	-95.60
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@@H](F)C[C@H]1CC(=O)[O-]	REAL300017626974	0	37	-2.0	-115.35	315.59	6.18	-109.17
O=C([O-])C[C@@H]1C[C@H](F)CN1S(=O)(=O)C1=CC(C(=O)[O-])=CS1	REAL300017626975	0	31	-2.0	-104.54	302.03	4.68	-99.86
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1C[C@@H](F)C[C@H]1CC(=O)[O-]	REAL300017626976	0	40	-2.0	-100.68	340.44	7.37	-93.31
CN1C=C(S(=O)(=O)N2C[C@@H](F)C[C@H]2CC(=O)[O-])C=C1C(=O)[O-]	REAL300017626977	0	35	-2.0	-97.02	315.98	4.77	-92.25
CC1=C(C(=O)[O-])SC(S(=O)(=O)N2C[C@@H](F)C[C@H]2CC(=O)[O-])=C1	REAL300017626978	0	34	-2.0	-104.85	318.30	5.13	-99.72
CC1=C(C(=O)[O-])C(S(=O)(=O)N2C[C@@H](F)C[C@H]2CC(=O)[O-])=C(C)O1	REAL300017626979	0	37	-2.0	-99.54	319.10	5.91	-93.63
O=C([O-])C[C@@H]1C[C@H](F)CN1S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1Cl	REAL300017626980	0	34	-2.0	-104.47	319.52	6.04	-98.43
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N1C[C@@H](F)C[C@H]1CC(=O)[O-]	REAL300017626981	0	37	-2.0	-94.64	310.88	6.07	-88.57
CCC1=CC=C(S(=O)(=O)N2C[C@@H](F)C[C@H]2CC(=O)[O-])C=C1C(=O)[O-]	REAL300017626982	0	40	-2.0	-120.70	341.98	6.63	-114.07
CC1=CC(S(=O)(=O)N2C[C@@H](F)C[C@H]2CC(=O)[O-])=CC=C1C(=O)[O-]	REAL300017626983	0	37	-2.0	-101.81	328.22	6.04	-95.77
O=C([O-])C[C@@H]1C[C@H](F)CN1S(=O)(=O)C1=CC=C(C(=O)[O-])C(C(F)(F)F)=C1	REAL300017626984	0	37	-2.0	-95.58	338.19	6.21	-89.37
O=C([O-])C[C@@H]1C[C@H](F)CN1C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21	REAL300017626985	0	46	-1.0	-49.89	381.77	12.00	-37.89
NS(=O)(=O)C1=CC=C(S(=O)(=O)N2C[C@@H](F)C[C@H]2CC(=O)[O-])C=C1	REAL300017626986	0	37	-1.0	-53.44	333.89	-0.20	-53.64
N#CC1=CC=CC=C1CS(=O)(=O)N1C[C@@H](F)C[C@H]1CC(=O)[O-]	REAL300017626987	0	36	-1.0	-60.15	324.12	5.89	-54.26
CC1=CC(S(=O)(=O)N2C[C@@H](F)C[C@H]2CC(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017626988	0	40	-1.0	-55.87	343.88	6.95	-48.92
CC1=CC([N+](=O)[O-])=CC(S(=O)(=O)N2C[C@@H](F)C[C@H]2CC(=O)[O-])=C1C	REAL300017626989	0	40	-1.0	-55.44	333.07	6.85	-48.59
O=C([O-])C[C@@H]1C[C@H](F)CN1S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL300017626990	0	38	-1.0	-51.81	324.27	4.03	-47.78
O=C([O-])C[C@@H]1C[C@H](F)CN1S(=O)(=O)C=CC1=CC=CC=C1	REAL300017626991	0	36	-1.0	-49.92	312.29	6.29	-43.63
CN1C=C(S(=O)(=O)N2C[C@@H](F)C[C@H]2CC(=O)[O-])C(=O)N(C)C1=O	REAL300017626992	0	38	-1.0	-49.24	325.85	3.98	-45.26
CC1=NN(C)C(C)=C1S(=O)(=O)N1C[C@@H](F)C[C@H]1CC(=O)[O-]	REAL300017626993	0	38	-1.0	-52.90	316.87	4.14	-48.76
CC1=NNC(C)=C1S(=O)(=O)N1C[C@@H](F)C[C@H]1CC(=O)[O-]	REAL300017626994	0	35	-1.0	-47.51	295.31	2.91	-44.60
O=C([O-])C[C@@H]1C[C@H](F)CN1S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL300017626995	0	35	-1.0	-46.65	311.36	2.35	-44.30
O=C([O-])C[C@@H]1C[C@H](F)CN1S(=O)(=O)CC1=CC=CC=C1	REAL300017626996	0	35	-1.0	-49.33	305.32	5.65	-43.68
COC1=CC=C(S(=O)(=O)N2C[C@@H](F)C[C@H]2CC(=O)[O-])C=C1	REAL300017626997	0	36	-1.0	-47.49	309.13	4.13	-43.36
O=C([O-])C[C@@H]1C[C@H](F)CN1S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL300017626998	0	34	-1.0	-58.26	300.64	6.60	-51.66
CCOC1=CC=C(S(=O)(=O)N2C[C@@H](F)C[C@H]2CC(=O)[O-])C=C1	REAL300017626999	0	39	-1.0	-47.27	330.98	5.06	-42.21
O=C([O-])C[C@@H]1C[C@H](F)CN1S(=O)(=O)C1=CC=C(F)C=C1F	REAL300017627000	0	32	-1.0	-45.42	289.00	5.15	-40.27
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=CC=C(C)C(F)=C1	REAL300017634857	0	40	-1.0	-59.67	322.02	7.52	-52.15
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(CC#N)C=C1	REAL300017634858	0	38	-1.0	-60.44	317.56	6.23	-54.21
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(F)=C(F)C(C(=O)OC)=C1	REAL300017634859	0	40	-1.0	-47.74	340.51	5.82	-41.92
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017634860	0	46	-1.0	-58.83	355.36	7.31	-51.52
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017634861	0	52	-1.0	-44.25	362.82	6.72	-37.53
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC2=CC=C(C)N=C21	REAL300017634862	0	42	-1.0	-70.49	340.33	6.93	-63.56
CCC(C(=O)[O-])N(CC)S(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017634863	0	42	-1.0	-64.18	349.38	7.44	-56.74
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017634864	0	45	-1.0	-53.57	356.24	3.82	-49.75
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=CC=C1OCCCOC	REAL300017634865	0	48	-1.0	-47.63	398.59	6.55	-41.08
CCCN1C=NC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=C1	REAL300017634866	0	40	-1.0	-64.85	321.68	7.17	-57.68
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017634867	0	35	-1.0	-49.58	312.55	5.87	-43.71
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C#N)SC=C1	REAL300017634868	0	32	-1.0	-42.13	273.51	4.89	-37.24
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1CCC(F)CC1	REAL300017634869	0	43	-1.0	-58.92	326.54	6.46	-52.46
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL300017634870	0	37	-1.0	-49.56	311.08	6.23	-43.33
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017634871	0	40	-1.0	-69.01	332.30	6.35	-62.66
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C2=NC(C)=CS2)C=C1	REAL300017634872	0	43	-1.0	-52.52	361.85	6.60	-45.92
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F	REAL300017634873	0	40	-1.0	-46.18	350.69	6.33	-39.85
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1F	REAL300017634874	0	43	-1.0	-48.28	356.57	6.57	-41.71
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=CC=CC(Br)=C1C	REAL300017634875	0	40	-1.0	-61.22	340.25	7.47	-53.75
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017634876	0	37	-1.0	-59.68	327.69	6.82	-52.86
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017634877	0	34	-1.0	-47.64	313.08	6.30	-41.34
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=CC(C(N)=O)=C1	REAL300017634878	0	41	-1.0	-59.46	330.84	2.52	-56.94
CCCCCCCCOC1=CC=C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])C=C1	REAL300017634879	0	59	-1.0	-51.56	455.84	10.04	-41.52
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(C)(C)C(=O)OC)C=C1	REAL300017634880	0	49	-1.0	-54.29	385.18	7.41	-46.88
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CCC(CC)CC1	REAL300017634881	0	45	-1.0	-42.55	338.57	5.83	-36.72
CCC(C(=O)[O-])N(CC)S(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017634882	0	40	-1.0	-55.43	326.40	6.73	-48.70
CCC(C(=O)[O-])N(CC)S(=O)(=O)CCC1=CC=CC=C1F	REAL300017634883	0	40	-1.0	-57.54	329.89	6.84	-50.70
CCC(C(=O)[O-])N(CC)S(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017634884	0	40	-1.0	-56.77	337.00	7.17	-49.60
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Br)=C(F)C=C1OC	REAL300017634885	0	38	-1.0	-42.69	332.41	5.96	-36.73
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=C(C=C1OC)CCCNC2=O	REAL300017634886	0	49	-1.0	-53.70	381.04	4.28	-49.42
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=C(CCN(C(C)=O)C2)S1	REAL300017634887	0	45	-1.0	-56.50	368.05	5.72	-50.78
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)C2=CC(C#N)=CC=C2S1	REAL300017634888	0	41	-1.0	-46.76	352.02	8.49	-38.27
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CCC(OC)CC1	REAL300017634889	0	43	-1.0	-46.46	330.95	3.52	-42.94
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017634890	0	37	-1.0	-58.85	330.92	6.93	-51.92
CCC(C)OC1=CC=CC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=C1	REAL300017634891	0	47	-1.0	-52.66	371.05	6.95	-45.71
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC(C)CC(F)(F)F	REAL300017634892	0	39	-1.0	-40.84	311.72	5.36	-35.48
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017634893	0	41	-1.0	-50.30	339.07	6.92	-43.38
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C2=NC(C)=CO2)=CC=C1C	REAL300017634894	0	46	-1.0	-48.44	366.10	4.85	-43.59
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(F)C=C1OC	REAL300017634895	0	38	-1.0	-44.80	309.68	5.25	-39.55
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=C(C(=O)OC)O1	REAL300017634896	0	40	-1.0	-52.08	332.51	6.00	-46.08
CCC1=NC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=CN1CC1CC1	REAL300017634897	0	47	-1.0	-55.77	370.02	7.64	-48.13
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2CN(C(C)=O)CC2=C1	REAL300017634898	0	45	-1.0	-53.26	364.85	5.87	-47.39
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017634899	0	37	-1.0	-44.28	321.28	4.93	-39.35
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017634900	0	37	-1.0	-68.04	320.20	5.64	-62.40
CCCOC1=CC=C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])C=C1C(C)C	REAL300017634901	0	53	-1.0	-51.85	406.17	8.10	-43.75
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C)C([N+](=O)[O-])=C1C	REAL300017634902	0	42	-1.0	-45.27	336.65	7.32	-37.95
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C2CC2)C=NN1C	REAL300017634903	0	41	-1.0	-54.85	327.45	5.13	-49.72
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017634904	0	47	-1.0	-44.44	378.94	7.85	-36.59
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017634905	0	48	-1.0	-51.96	393.07	8.48	-43.48
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC(OC)C1=CC=C(F)C=C1	REAL300017634906	0	44	-1.0	-55.56	356.55	6.27	-49.29
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017634907	0	46	-1.0	-46.64	362.37	6.92	-39.72
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(NC(=O)OC)C(Cl)=C1	REAL300017634908	0	42	-1.0	-50.96	356.64	4.04	-46.92
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC2=C(C(=O)OC)C=CC=C12	REAL300017634909	0	46	-1.0	-47.96	367.68	7.99	-39.97
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(NC(=O)OC)C(C)=C1	REAL300017634910	0	45	-1.0	-56.35	360.94	4.32	-52.03
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1(C(F)F)CCCC1	REAL300017634911	0	43	-1.0	-41.34	329.47	6.61	-34.73
CCOC1(CS(=O)(=O)N(CC)C(CC)C(=O)[O-])CCOCC1	REAL300017634912	0	48	-1.0	-58.37	351.07	3.85	-54.52
CCOC(CS(=O)(=O)N(CC)C(CC)C(=O)[O-])C1CC1	REAL300017634913	0	44	-1.0	-42.51	344.61	5.70	-36.81
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F	REAL300017634914	0	40	-1.0	-45.98	340.37	5.89	-40.09
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=C(C=C1Cl)N(C(C)=O)CC2	REAL300017634915	0	45	-1.0	-55.36	368.52	6.76	-48.60
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(F)(F)F)=NN1C	REAL300017634916	0	37	-1.0	-45.02	313.60	3.78	-41.24
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017634917	0	45	-1.0	-57.34	385.14	9.51	-47.83
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(F)=C(Br)C=C1C	REAL300017634918	0	37	-1.0	-39.98	316.32	6.50	-33.48
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(C)=C1Br	REAL300017634919	0	37	-1.0	-44.52	308.78	6.38	-38.14
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(F)=C1C(=O)OC	REAL300017634920	0	40	-1.0	-55.76	325.64	6.35	-49.41
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017634921	0	42	-1.0	-46.38	338.95	3.05	-43.33
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Br)=CC(OC)=C1	REAL300017634922	0	38	-1.0	-52.18	329.88	5.20	-46.98
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C([N+](=O)[O-])C(OC)=C1	REAL300017634923	0	40	-1.0	-48.75	330.82	5.80	-42.95
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C	REAL300017634924	0	40	-1.0	-56.84	326.11	6.63	-50.21
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(CCOC)N=C1	REAL300017634925	0	41	-1.0	-52.89	338.84	2.90	-49.99
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)N(CC2CC2)N=C1C	REAL300017634926	0	47	-1.0	-48.50	370.00	6.82	-41.68
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017634927	0	41	-1.0	-56.76	339.87	5.66	-51.10
CCC(C(=O)[O-])N(CC)S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017634928	0	42	-1.0	-58.12	347.77	7.27	-50.85
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017634929	0	34	-1.0	-47.53	302.30	5.72	-41.81
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017634930	0	37	-1.0	-41.65	315.81	6.16	-35.49
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017634931	0	41	-1.0	-75.60	334.99	3.77	-71.83
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2C(=C1)OC(=O)N2CC	REAL300017634932	0	43	-1.0	-43.91	356.84	6.26	-37.65
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(Br)=C1C	REAL300017634933	0	37	-1.0	-42.53	309.76	6.39	-36.14
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC=C1COC	REAL300017634934	0	41	-1.0	-43.42	325.61	5.38	-38.04
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(Br)C(OC)=C1	REAL300017634935	0	38	-1.0	-49.25	325.44	5.08	-44.17
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1	REAL300017634936	0	37	-1.0	-47.80	343.65	3.22	-44.58
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017634937	0	37	-1.0	-61.36	328.38	4.46	-56.90
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1	REAL300017634938	0	45	-1.0	-58.01	361.89	6.62	-51.39
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1	REAL300017634939	0	42	-1.0	-55.30	354.29	1.85	-53.45
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(NS(=O)(=O)CC)C(F)=C1	REAL300017634940	0	45	-1.0	-54.18	375.77	2.74	-51.44
CCC(=O)NCC1=CC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=CC=C1OC	REAL300017634941	0	51	-1.0	-57.84	406.42	4.29	-53.55
CCC1=CC=C(CS(=O)(=O)N(CC)C(CC)C(=O)[O-])C=C1	REAL300017634942	0	43	-1.0	-44.18	346.97	7.50	-36.68
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(OC)=CC=C1Br	REAL300017634943	0	38	-1.0	-40.87	308.00	5.55	-35.32
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017634944	0	49	-1.0	-54.50	389.04	5.50	-49.00
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(S(=O)(=O)CC)=C1	REAL300017634945	0	43	-1.0	-61.36	365.49	3.89	-57.47
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017634946	0	36	-1.0	-48.73	323.32	5.08	-43.65
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(Br)C(C(C)=O)=C1	REAL300017634947	0	39	-1.0	-49.07	333.07	6.15	-42.92
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(C)=O)=CC=C1Cl	REAL300017634948	0	39	-1.0	-44.03	314.18	6.43	-37.60
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Br)=CC(C#N)=C1	REAL300017634949	0	35	-1.0	-49.60	317.16	6.17	-43.43
CCOC1=CC=C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])C=C1Br	REAL300017634950	0	41	-1.0	-50.51	347.27	6.01	-44.50
CCC(C(=O)[O-])N(CC)S(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017634951	0	48	-1.0	-63.32	388.79	5.53	-57.79
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017634952	0	37	-1.0	-63.42	305.93	6.87	-56.55
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=C1	REAL300017634953	0	47	-1.0	-46.02	387.28	7.11	-38.91
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CCOC(C)(C)C1	REAL300017634954	0	43	-1.0	-43.17	327.61	3.57	-39.60
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=C(OC)C(C)=C1	REAL300017634955	0	44	-1.0	-56.76	357.10	6.16	-50.60
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OCCC(C)C)C=C1	REAL300017634956	0	50	-1.0	-51.43	387.11	7.39	-44.04
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017634957	0	48	-1.0	-51.38	369.78	7.37	-44.01
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OCC(C)C)C=C1	REAL300017634958	0	47	-1.0	-51.76	368.46	6.83	-44.93
CCCOC1=CC=C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])C=C1	REAL300017634959	0	44	-1.0	-51.80	348.35	6.14	-45.66
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC)C(Cl)=C1	REAL300017634960	0	38	-1.0	-50.88	321.11	4.98	-45.90
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017634961	0	38	-1.0	-50.84	330.46	5.19	-45.65
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL300017634962	0	41	-1.0	-52.59	325.17	5.17	-47.42
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC(C)C)C(C)=C1	REAL300017634963	0	47	-1.0	-52.06	364.15	6.68	-45.38
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC)C=C1C	REAL300017634964	0	41	-1.0	-44.81	318.21	5.01	-39.80
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OCCOC)C=C1	REAL300017634965	0	45	-1.0	-54.11	360.48	4.61	-49.50
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OCCOC)C(C)=C1	REAL300017634966	0	48	-1.0	-54.00	380.65	5.36	-48.64
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=CC=CC=C1F	REAL300017634967	0	37	-1.0	-48.63	309.39	6.09	-42.54
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=C1	REAL300017634968	0	45	-1.0	-63.03	375.42	5.13	-57.90
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017634969	0	49	-1.0	-53.13	379.16	4.57	-48.56
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL300017634970	0	44	-1.0	-64.63	350.78	5.08	-59.55
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C)C=C1Br	REAL300017634971	0	37	-1.0	-44.51	311.93	6.34	-38.17
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl	REAL300017634972	0	40	-1.0	-45.59	333.64	3.54	-42.05
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=CC=C1C(=O)OC	REAL300017634973	0	40	-1.0	-45.76	338.24	6.91	-38.85
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL300017634974	0	35	-1.0	-48.92	311.78	5.93	-42.99
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(Br)C=C1C	REAL300017634975	0	37	-1.0	-40.96	310.45	6.40	-34.56
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C([N+](=O)[O-])C=CC(C)=C1C	REAL300017634976	0	42	-1.0	-42.31	313.19	7.12	-35.19
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)OC)=CC=C1Cl	REAL300017634977	0	40	-1.0	-40.59	331.36	6.86	-33.73
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1C	REAL300017634978	0	43	-1.0	-47.85	348.82	3.27	-44.58
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F	REAL300017634979	0	38	-1.0	-37.39	326.60	7.10	-30.29
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(Cl)C(C#N)=C1	REAL300017634980	0	35	-1.0	-51.12	311.83	5.92	-45.20
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)N(CC)CC)C=C1	REAL300017634981	0	50	-1.0	-52.78	386.54	6.84	-45.94
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017634982	0	46	-1.0	-54.06	384.62	2.97	-51.09
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(S(=O)(=O)NC)C=C1	REAL300017634983	0	42	-1.0	-54.66	352.22	1.29	-53.37
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(CCNC(C)=O)S1	REAL300017634984	0	44	-1.0	-51.30	377.65	4.36	-46.94
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)OC)O1	REAL300017634985	0	37	-1.0	-52.45	323.06	4.07	-48.38
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)N=C(C)S1	REAL300017634986	0	36	-1.0	-56.22	305.11	3.77	-52.45
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017634987	0	36	-1.0	-66.43	310.03	6.96	-59.47
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017634988	0	37	-1.0	-54.73	331.51	6.83	-47.90
CCOC(=O)C1=C(C)C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=C(C)N1	REAL300017634989	0	47	-1.0	-52.06	364.36	5.62	-46.44
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017634990	0	34	-1.0	-48.56	296.27	6.11	-42.45
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C2=CSC(C)=N2)S1	REAL300017634991	0	40	-1.0	-45.80	358.20	6.02	-39.78
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017634992	0	54	-1.0	-51.18	410.20	8.74	-42.44
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017634993	0	44	-1.0	-61.33	381.93	5.04	-56.29
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)OC)=CC=C1C	REAL300017634994	0	43	-1.0	-61.56	341.85	6.31	-55.25
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017634995	0	36	-1.0	-43.14	314.21	7.40	-35.74
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(OC)=C(OC)C=C1F	REAL300017634996	0	42	-1.0	-54.41	330.72	4.17	-50.24
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(OC)=C(OC)C=C1C	REAL300017634997	0	45	-1.0	-46.73	347.46	4.97	-41.76
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017634998	0	36	-1.0	-50.71	304.66	6.89	-43.82
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=CC2=CC=CN=C21	REAL300017634999	0	42	-1.0	-55.30	328.15	7.37	-47.93
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017635000	0	37	-1.0	-53.31	316.84	6.44	-46.87
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017635152	0	37	-1.0	-56.99	316.82	6.29	-50.70
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017635153	0	37	-1.0	-47.58	330.38	6.58	-41.00
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017635154	0	37	-1.0	-41.58	320.29	6.30	-35.28
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=CC(Br)=C1	REAL300017635155	0	37	-1.0	-50.27	317.76	6.46	-43.81
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(CC)C(CC)C(=O)[O-]	REAL300017635156	0	45	-1.0	-47.26	358.80	4.19	-43.07
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC=C1SC	REAL300017635157	0	38	-1.0	-47.00	311.21	6.05	-40.95
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C	REAL300017635158	0	45	-1.0	-58.55	363.07	5.17	-53.38
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017635159	0	46	-1.0	-47.47	371.00	5.10	-42.37
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(F)=C(OC)C([N+](=O)[O-])=C1	REAL300017635160	0	40	-1.0	-50.28	342.56	6.11	-44.17
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(NC(=O)OC)C([N+](=O)[O-])=C1	REAL300017635161	0	44	-1.0	-51.60	365.71	4.50	-47.10
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)OC)C=C1OC	REAL300017635162	0	44	-1.0	-47.19	357.96	5.84	-41.35
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Br)=C(F)C=C1C	REAL300017635163	0	37	-1.0	-39.78	316.32	6.51	-33.27
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C	REAL300017635164	0	42	-1.0	-42.90	336.13	7.14	-35.76
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017635165	0	42	-1.0	-54.65	339.50	6.42	-48.23
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017635166	0	40	-1.0	-57.40	311.51	2.60	-54.80
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C	REAL300017635167	0	44	-1.0	-55.06	355.28	6.08	-48.98
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017635168	0	39	-1.0	-55.29	323.67	5.25	-50.04
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(F)C=C(OC)C=C1F	REAL300017635169	0	38	-1.0	-56.63	317.22	4.90	-51.73
CCOC1=CC=C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])C(C)=C1	REAL300017635170	0	44	-1.0	-44.81	340.03	5.93	-38.88
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(S(=O)(=O)NC)=C1	REAL300017635171	0	42	-1.0	-60.40	361.03	1.53	-58.87
CCC(C(=O)[O-])N(CC)S(=O)(=O)CCS(C)(=O)=O	REAL300017635172	0	36	-1.0	-63.86	299.02	1.34	-62.52
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(C)=C1C(=O)OC	REAL300017635173	0	43	-1.0	-58.26	338.46	6.91	-51.35
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017635174	0	38	-1.0	-48.49	313.15	5.45	-43.04
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(SC)C=C1	REAL300017635175	0	38	-1.0	-51.82	315.40	6.08	-45.74
CCCOC(=O)C1=CC=C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])C=C1	REAL300017635176	0	46	-1.0	-51.09	373.64	7.49	-43.60
CCC(=O)NC1=CC=C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])C=C1	REAL300017635177	0	44	-1.0	-56.64	351.17	4.80	-51.84
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017635178	0	40	-1.0	-62.11	334.36	7.83	-54.28
CCC(C(=O)[O-])N(CC)S(=O)(=O)N(CC)CC1=CC=CC=C1	REAL300017635179	0	45	-1.0	-44.24	349.35	7.04	-37.20
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(CC)C(C)=N1	REAL300017635180	0	40	-1.0	-55.72	326.45	5.11	-50.61
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017635181	0	33	-1.0	-45.70	295.38	4.07	-41.63
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017635182	0	40	-1.0	-48.57	319.92	5.07	-43.50
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017635183	0	39	-1.0	-44.64	307.89	5.51	-39.13
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017635184	0	46	-1.0	-54.93	365.67	7.01	-47.92
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017635185	0	34	-1.0	-57.40	278.47	5.03	-52.37
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017635186	0	34	-1.0	-53.35	293.65	5.64	-47.71
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1	REAL300017635187	0	40	-1.0	-52.32	329.71	6.57	-45.75
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017635188	0	40	-1.0	-44.76	353.74	6.06	-38.70
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C	REAL300017635189	0	42	-1.0	-47.91	347.23	5.03	-42.88
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017635190	0	37	-1.0	-41.69	330.70	6.71	-34.98
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL300017635191	0	38	-1.0	-54.89	310.11	2.80	-52.09
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017635192	0	43	-1.0	-54.72	356.96	7.92	-46.80
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(COC)=C1	REAL300017635193	0	41	-1.0	-59.49	339.74	5.19	-54.30
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017635194	0	36	-1.0	-35.83	312.07	7.14	-28.69
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C1	REAL300017635195	0	43	-1.0	-64.72	375.34	6.20	-58.52
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(F)=CC=C1C(=O)OC	REAL300017635196	0	40	-1.0	-45.30	327.32	6.54	-38.76
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017635197	0	37	-1.0	-46.68	317.63	6.49	-40.19
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017635198	0	46	-1.0	-66.35	371.99	3.57	-62.78
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017635199	0	41	-1.0	-41.79	350.08	5.85	-35.94
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017635200	0	34	-1.0	-37.56	297.95	6.82	-30.74
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C	REAL300017635201	0	42	-1.0	-48.82	344.86	2.53	-46.29
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C	REAL300017635202	0	39	-2.0	-102.58	322.78	6.40	-96.18
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017635203	0	36	-2.0	-96.57	319.89	6.12	-90.45
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017635204	0	43	-2.0	-91.86	360.11	4.20	-87.66
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC	REAL300017635205	0	44	-2.0	-105.84	364.64	7.09	-98.75
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC	REAL300017635206	0	43	-2.0	-106.18	355.49	6.57	-99.61
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1	REAL300017635207	0	43	-2.0	-101.41	354.22	5.76	-95.65
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C	REAL300017635208	0	42	-2.0	-107.78	336.34	7.07	-100.71
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C	REAL300017635209	0	40	-2.0	-112.48	325.93	4.37	-108.11
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1	REAL300017635210	0	44	-2.0	-101.58	365.88	5.65	-95.93
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017635211	0	47	-2.0	-91.90	380.88	6.76	-85.14
CCOC1=CC=C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])C=C1C(=O)[O-]	REAL300017635212	0	43	-2.0	-106.58	353.17	6.68	-99.90
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017635213	0	33	-2.0	-101.75	301.58	4.96	-96.79
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300017635214	0	36	-2.0	-95.86	305.57	4.74	-91.12
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017635215	0	42	-2.0	-121.66	355.07	5.70	-115.96
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017635216	0	46	-2.0	-96.97	383.50	6.87	-90.10
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017635217	0	40	-2.0	-94.07	350.86	6.44	-87.63
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1	REAL300017635218	0	43	-2.0	-95.32	354.89	6.61	-88.71
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1	REAL300017635219	0	49	-2.0	-97.32	397.34	7.54	-89.78
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017635220	0	36	-2.0	-93.16	335.21	6.69	-86.47
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017635221	0	36	-2.0	-99.90	331.46	6.61	-93.29
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C	REAL300017635222	0	42	-2.0	-113.73	335.31	6.93	-106.80
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300017635223	0	39	-2.0	-102.45	317.44	6.34	-96.11
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017635224	0	36	-2.0	-103.68	328.83	6.45	-97.23
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017635225	0	36	-2.0	-102.44	313.95	5.91	-96.53
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017635226	0	36	-2.0	-98.49	316.32	6.20	-92.29
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017635227	0	36	-2.0	-94.06	308.24	5.67	-88.39
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C	REAL300017635228	0	39	-2.0	-104.55	330.90	6.69	-97.86
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017635229	0	36	-2.0	-98.17	333.59	6.46	-91.71
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017635230	0	36	-2.0	-95.77	331.24	6.37	-89.40
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F	REAL300017635231	0	39	-2.0	-106.33	329.74	6.40	-99.93
CCOC(=O)C1=CC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=CC=C1F	REAL300017635232	0	43	-1.0	-51.42	356.70	6.73	-44.69
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017635233	0	42	-1.0	-47.69	341.92	6.25	-41.44
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017635234	0	34	-1.0	-37.59	279.34	6.09	-31.50
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N(CC)C(CC)C(=O)[O-]	REAL300017635235	0	53	-1.0	-55.54	409.97	8.31	-47.23
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017635236	0	37	-1.0	-45.87	328.70	7.09	-38.78
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017635237	0	35	-1.0	-40.60	308.70	6.04	-34.56
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1F	REAL300017635238	0	41	-1.0	-56.52	342.45	4.47	-52.05
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL300017635239	0	42	-1.0	-46.08	337.96	5.92	-40.16
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=C(OC)C=C1Cl	REAL300017635240	0	38	-1.0	-40.11	329.71	6.27	-33.84
CCC1=CC=CC(CC)=C1S(=O)(=O)N(CC)C(CC)C(=O)[O-]	REAL300017635241	0	46	-1.0	-42.57	324.98	7.80	-34.77
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=CC(S(C)(=O)=O)=C1C	REAL300017635242	0	46	-1.0	-51.99	357.87	3.89	-48.10
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CSC(C(=O)OC)=C1	REAL300017635243	0	37	-1.0	-43.84	328.74	5.05	-38.79
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C(=O)OC	REAL300017635244	0	43	-1.0	-43.87	359.53	7.40	-36.47
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017635245	0	45	-1.0	-51.94	381.93	8.52	-43.42
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017635246	0	40	-1.0	-52.26	347.83	6.09	-46.17
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017635247	0	40	-1.0	-44.49	364.55	6.61	-37.88
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(C(=O)OC)=C1C	REAL300017635248	0	43	-1.0	-46.85	341.38	6.47	-40.38
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017635249	0	36	-1.0	-50.55	328.59	6.58	-43.97
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Br)=CC(F)=C1OC	REAL300017635250	0	38	-1.0	-44.20	331.27	6.10	-38.10
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)N(C(C)C)N=C1C	REAL300017635251	0	46	-1.0	-49.62	356.62	5.87	-43.75
CCOC(=O)N1CCC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])CC1	REAL300017635252	0	48	-1.0	-43.03	373.28	5.29	-37.74
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C2=COC(C)=N2)C=C1	REAL300017635253	0	43	-1.0	-54.96	351.92	4.15	-50.81
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017635254	0	33	-1.0	-50.01	311.76	4.55	-45.46
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017635255	0	37	-1.0	-53.03	307.32	5.61	-47.42
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017635256	0	37	-1.0	-58.56	310.48	4.03	-54.53
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=C2CCCN12	REAL300017635257	0	38	-1.0	-54.13	302.41	4.63	-49.50
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017635258	0	42	-1.0	-46.70	334.58	5.92	-40.78
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(OC)=CC=C1Cl	REAL300017635259	0	38	-1.0	-41.56	306.13	5.51	-36.05
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C(=O)OC)SC2=CC=CC=C21	REAL300017635260	0	43	-1.0	-50.16	362.56	7.81	-42.35
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(CC(=O)OC)C=C1	REAL300017635261	0	43	-1.0	-58.36	352.67	6.57	-51.79
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017635262	0	41	-1.0	-44.44	325.51	7.28	-37.16
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1	REAL300017635263	0	44	-1.0	-52.48	357.97	6.94	-45.54
CCC(C(=O)[O-])N(CC)S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017635264	0	52	-1.0	-49.07	419.57	7.45	-41.62
CCC(C(=O)[O-])N(CC)S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017635265	0	52	-1.0	-66.80	420.77	7.54	-59.26
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017635266	0	49	-1.0	-44.54	398.33	6.58	-37.96
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1	REAL300017635267	0	36	-1.0	-58.44	323.72	5.77	-52.67
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2CCN(C(C)=O)C2=C1	REAL300017635268	0	45	-1.0	-57.79	360.22	6.42	-51.37
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017635269	0	34	-1.0	-43.41	304.83	6.17	-37.24
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017635270	0	34	-1.0	-47.64	311.73	6.20	-41.44
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)C=C(C)C=C1OC	REAL300017635271	0	44	-1.0	-57.00	330.97	6.63	-50.37
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C#N)C(C)=C1	REAL300017635272	0	38	-1.0	-50.35	315.14	5.96	-44.39
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)OC)C(F)=C1	REAL300017635273	0	40	-1.0	-52.66	334.58	5.75	-46.91
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=CC=C1OC	REAL300017635274	0	38	-1.0	-46.22	321.58	5.76	-40.46
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(OC)=CC=C1C	REAL300017635275	0	41	-1.0	-59.66	316.63	4.98	-54.68
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017635276	0	35	-1.0	-48.73	316.07	6.02	-42.71
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=C(OC)C=C1C	REAL300017635277	0	41	-1.0	-43.40	337.07	5.70	-37.70
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)C(Cl)=C(C(=O)OC)S1	REAL300017635278	0	40	-1.0	-44.61	350.32	6.68	-37.93
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(NC(C)=O)C(F)=C1	REAL300017635279	0	41	-1.0	-54.23	336.21	4.17	-50.06
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(OC)=C(OC)C=C1Cl	REAL300017635280	0	42	-1.0	-46.33	344.78	5.46	-40.87
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017635281	0	38	-1.0	-50.85	320.98	4.76	-46.09
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017635282	0	37	-1.0	-48.55	319.63	6.12	-42.43
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(S(=O)(=O)NC)C(C)=C1	REAL300017635283	0	45	-1.0	-54.51	364.79	2.14	-52.37
CCOC(=O)C1=CC2=CC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=CC=C2S1	REAL300017635284	0	46	-1.0	-51.61	389.90	8.12	-43.49
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(CC#N)=C1	REAL300017635285	0	38	-1.0	-66.59	313.65	7.05	-59.54
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC)C=C1Br	REAL300017635286	0	38	-1.0	-44.32	319.96	4.98	-39.34
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017635287	0	39	-1.0	-59.48	335.86	0.89	-58.59
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=C(C=C1C)OCO2	REAL300017635288	0	40	-1.0	-50.82	309.43	4.39	-46.43
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1OC	REAL300017635289	0	40	-1.0	-45.83	318.55	7.37	-38.46
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017635290	0	34	-1.0	-40.73	304.68	6.16	-34.57
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)C=C(F)C=C1C	REAL300017635291	0	40	-1.0	-50.64	306.59	6.60	-44.04
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017635292	0	34	-1.0	-36.61	298.96	6.92	-29.69
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=C(C=C1OC)NC(=O)CO2	REAL300017635293	0	44	-1.0	-48.65	355.50	2.49	-46.16
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C#N)S1	REAL300017635294	0	32	-1.0	-41.87	293.41	4.85	-37.02
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017635295	0	35	-1.0	-48.75	302.05	3.87	-44.88
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=CC(OC)=C1	REAL300017635296	0	37	-1.0	-50.47	300.11	2.53	-47.94
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017635297	0	34	-1.0	-56.08	293.02	5.64	-50.44
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)OC)C(OC)=C1	REAL300017635298	0	44	-1.0	-52.49	357.55	5.84	-46.65
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017635299	0	38	-1.0	-64.43	335.68	2.66	-61.77
CCOC1=CC=CC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=C1	REAL300017635300	0	41	-1.0	-58.04	336.03	5.69	-52.35
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL300017635301	0	45	-1.0	-56.06	353.22	6.64	-49.42
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017635302	0	38	-1.0	-50.94	332.25	6.30	-44.64
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017635303	0	36	-2.0	-97.22	324.69	7.36	-89.86
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1OC	REAL300017635304	0	40	-2.0	-111.49	333.92	5.80	-105.69
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017635305	0	37	-2.0	-101.08	312.53	3.67	-97.41
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017635306	0	40	-2.0	-96.75	335.11	6.91	-89.84
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017635307	0	36	-2.0	-95.20	313.54	6.70	-88.50
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017635308	0	42	-2.0	-95.99	347.45	7.22	-88.77
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017635309	0	36	-2.0	-98.76	300.73	5.58	-93.18
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017635310	0	39	-2.0	-97.78	326.05	6.41	-91.37
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC)C(C(=O)[O-])=C1	REAL300017635311	0	40	-2.0	-113.50	331.01	5.69	-107.81
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017635312	0	40	-2.0	-95.42	335.05	5.96	-89.46
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017635313	0	40	-2.0	-95.30	341.05	5.96	-89.34
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017635314	0	36	-2.0	-98.36	309.92	5.85	-92.51
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017635315	0	36	-2.0	-91.61	316.22	6.02	-85.59
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F	REAL300017635316	0	39	-2.0	-112.38	329.54	6.48	-105.90
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017635317	0	44	-2.0	-95.99	367.77	7.09	-88.90
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017635318	0	36	-2.0	-97.58	316.32	5.90	-91.68
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1	REAL300017635319	0	42	-2.0	-102.59	339.33	6.89	-95.70
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017635320	0	38	-2.0	-89.01	331.69	6.40	-82.61
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(OC)=C(C(=O)[O-])C=C1Cl	REAL300017635321	0	40	-2.0	-108.99	339.39	7.02	-101.97
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017635322	0	36	-2.0	-91.03	319.96	6.11	-84.92
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1	REAL300017635323	0	39	-2.0	-111.68	332.39	6.49	-105.19
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F	REAL300017635324	0	39	-2.0	-99.00	316.83	6.11	-92.89
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl	REAL300017635325	0	39	-2.0	-106.11	334.58	6.72	-99.39
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1	REAL300017635326	0	39	-2.0	-109.38	338.78	6.80	-102.58
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C	REAL300017635327	0	39	-2.0	-101.97	328.48	6.70	-95.27
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=C(OC)C=C1Cl	REAL300017635328	0	40	-2.0	-105.59	339.29	7.05	-98.54
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017635329	0	40	-2.0	-98.74	348.62	6.32	-92.42
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017635330	0	38	-2.0	-91.28	324.17	7.48	-83.80
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017635331	0	33	-2.0	-103.30	302.27	5.12	-98.18
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017635332	0	39	-2.0	-98.51	329.03	6.79	-91.72
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017635333	0	38	-2.0	-102.05	329.81	6.74	-95.31
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C	REAL300017635334	0	48	-2.0	-124.06	364.03	8.32	-115.74
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017635335	0	38	-2.0	-115.02	322.82	7.48	-107.54
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1	REAL300017635336	0	45	-2.0	-119.23	353.11	8.28	-110.95
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1	REAL300017635337	0	39	-2.0	-99.71	347.27	7.12	-92.59
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1	REAL300017635338	0	39	-2.0	-98.76	338.54	6.77	-91.99
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017635339	0	42	-2.0	-110.49	350.42	7.98	-102.51
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017635340	0	35	-1.0	-46.13	306.62	5.89	-40.24
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C#N)=CC=C1C	REAL300017635341	0	38	-1.0	-58.70	308.66	6.08	-52.62
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC)C(C(=O)N(C)C)=C1	REAL300017635342	0	48	-1.0	-54.47	378.33	4.63	-49.84
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1	REAL300017635343	0	42	-1.0	-42.90	352.18	6.58	-36.32
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL300017635344	0	39	-1.0	-48.20	319.21	6.33	-41.87
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=CC=C1Br	REAL300017635345	0	37	-1.0	-42.47	310.18	7.29	-35.18
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL300017635346	0	37	-1.0	-48.76	321.28	4.14	-44.62
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(C2=CC=CC=C2OC)N=C1	REAL300017635347	0	45	-1.0	-51.19	369.13	6.16	-45.03
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017635348	0	36	-1.0	-56.14	316.43	4.86	-51.28
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(N(C)C(C)=O)C=C1	REAL300017635349	0	44	-1.0	-57.86	340.41	5.26	-52.60
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(OC)C=CS1	REAL300017635350	0	35	-1.0	-45.59	291.84	3.25	-42.34
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C)C(NC(C)=O)=C1	REAL300017635351	0	44	-1.0	-66.51	349.38	4.90	-61.61
CCC(C(=O)[O-])N(CC)S(=O)(=O)CCCC(F)(F)F	REAL300017635352	0	36	-1.0	-40.99	305.30	4.97	-36.02
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017635353	0	39	-1.0	-58.26	321.40	5.16	-53.10
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017635354	0	40	-1.0	-64.81	326.01	3.11	-61.70
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL300017635355	0	46	-1.0	-54.47	347.76	5.63	-48.84
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017635356	0	36	-1.0	-48.96	313.82	4.52	-44.44
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL300017635357	0	37	-1.0	-43.38	305.97	7.08	-36.30
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(OC)C=CC=C1OC	REAL300017635358	0	42	-1.0	-52.83	334.20	5.79	-47.04
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=C(Cl)C(C)=C1	REAL300017635359	0	36	-1.0	-52.02	315.33	4.69	-47.33
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017635360	0	40	-1.0	-53.95	326.54	4.11	-49.84
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017635361	0	33	-1.0	-39.36	302.06	5.06	-34.30
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL300017635362	0	43	-1.0	-45.73	354.53	7.08	-38.65
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(C)=C1C#N	REAL300017635363	0	38	-1.0	-47.72	310.39	5.99	-41.73
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(OC)=CC(OC)=C1	REAL300017635364	0	42	-1.0	-60.16	343.41	3.98	-56.18
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017635365	0	35	-1.0	-36.80	297.43	6.59	-30.21
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2C(=C1)N=CN2C	REAL300017635366	0	40	-1.0	-65.76	318.58	7.25	-58.51
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)C=CC2=CC=CN=C21	REAL300017635367	0	42	-1.0	-61.53	318.78	6.47	-55.06
CCC1=CC=C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])C=C1CC	REAL300017635368	0	46	-1.0	-52.47	352.27	7.64	-44.83
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)C=C([N+](=O)[O-])C=C1C	REAL300017635369	0	42	-1.0	-50.97	334.25	7.64	-43.33
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL300017635370	0	37	-1.0	-43.67	303.59	7.02	-36.65
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)OC(C(=O)OC)=C1	REAL300017635371	0	40	-1.0	-38.07	328.91	4.74	-33.33
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=C(C)S1	REAL300017635372	0	37	-1.0	-57.66	317.39	5.78	-51.88
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)C=CC=C1F	REAL300017635373	0	37	-1.0	-64.47	297.41	6.14	-58.33
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=CN=C1N	REAL300017635374	0	35	-1.0	-37.67	294.23	3.54	-34.13
CCC1=NC=C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])S1	REAL300017635375	0	36	-1.0	-49.96	305.92	3.67	-46.29
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017635376	0	40	-1.0	-62.17	306.18	6.51	-55.66
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CSN=C1C(=O)OC	REAL300017635377	0	36	-1.0	-43.77	313.66	3.94	-39.83
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C(=O)OC)N=CS1	REAL300017635378	0	36	-1.0	-66.21	314.95	3.46	-62.75
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL300017635379	0	40	-1.0	-54.51	330.54	6.62	-47.89
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017635380	0	42	-1.0	-60.83	334.88	3.53	-57.30
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017635381	0	45	-1.0	-52.86	337.17	3.21	-49.65
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(C)C(C(=O)OC)=C1	REAL300017635382	0	41	-1.0	-58.33	337.78	5.19	-53.14
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017635383	0	33	-1.0	-47.69	287.58	3.81	-43.88
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(C)=C1F	REAL300017635384	0	37	-1.0	-57.80	292.75	5.67	-52.13
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)C(C)C)C=C1	REAL300017635385	0	45	-1.0	-52.35	358.03	6.95	-45.40
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017635386	0	37	-1.0	-61.88	329.87	6.85	-55.03
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017635387	0	37	-1.0	-60.26	317.89	7.37	-52.89
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017635388	0	34	-1.0	-48.61	293.64	5.98	-42.63
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL300017635389	0	37	-1.0	-50.36	302.87	5.91	-44.45
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=C(Cl)C(OC)=C1	REAL300017635390	0	37	-1.0	-51.07	325.49	3.39	-47.68
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL300017635391	0	38	-1.0	-63.70	334.00	6.72	-56.98
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)OC)N=C1	REAL300017635392	0	39	-1.0	-53.78	335.17	4.21	-49.57
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017635393	0	33	-1.0	-43.94	295.17	4.59	-39.35
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(COC)C=C1	REAL300017635394	0	41	-1.0	-53.35	330.67	4.86	-48.49
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL300017635395	0	39	-1.0	-44.46	324.01	5.58	-38.88
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1	REAL300017635396	0	40	-1.0	-50.74	346.56	6.33	-44.41
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017635397	0	37	-1.0	-50.90	316.79	3.28	-47.62
CCOC1=CC=C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])C=N1	REAL300017635398	0	40	-1.0	-51.68	328.11	2.90	-48.78
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300017635399	0	43	-1.0	-65.48	360.44	3.28	-62.20
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(F)C(NC(C)=O)=C1	REAL300017635400	0	41	-1.0	-60.56	336.71	4.15	-56.41
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2CCCN(C(C)=O)C2=C1	REAL300017635401	0	48	-1.0	-68.73	367.68	6.72	-62.01
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017635402	0	37	-1.0	-53.53	301.88	4.08	-49.45
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C	REAL300017635403	0	40	-1.0	-40.91	327.47	6.70	-34.21
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1OC	REAL300017635404	0	44	-1.0	-50.89	366.29	2.77	-48.12
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2CCN(C(C)=O)CCC2=C1	REAL300017635405	0	51	-1.0	-57.38	388.87	7.13	-50.25
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)OC)C(C(F)(F)F)=C1	REAL300017635406	0	43	-1.0	-50.20	360.11	6.52	-43.68
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(C)C)=CC=C1Cl	REAL300017635407	0	43	-1.0	-41.51	336.88	8.13	-33.38
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017635408	0	37	-1.0	-46.25	311.10	6.49	-39.76
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017635409	0	37	-1.0	-58.85	314.13	6.87	-51.98
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(C(=O)NCCOC)=C1	REAL300017635410	0	48	-1.0	-63.41	396.18	3.61	-59.80
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=C1	REAL300017635411	0	47	-1.0	-51.31	381.36	6.83	-44.48
CCOC(=O)C1=CC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=CC=C1C	REAL300017635412	0	46	-1.0	-51.30	368.43	7.22	-44.08
CCOC(=O)CC1=CC=CC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=C1	REAL300017635413	0	46	-1.0	-64.68	370.21	8.24	-56.44
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=CC(C(=O)NC)=C1OC	REAL300017635414	0	45	-1.0	-54.86	371.03	5.13	-49.73
CCOC(=O)C1=CC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=C(F)C=C1C	REAL300017635415	0	46	-1.0	-52.86	365.46	7.14	-45.72
CCC(C(=O)[O-])N(CC)S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017635416	0	40	-1.0	-57.65	341.05	7.31	-50.34
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=C1	REAL300017635417	0	43	-1.0	-56.72	348.48	6.52	-50.20
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017635418	0	44	-1.0	-61.29	345.59	9.32	-51.97
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])C=C1	REAL300017635419	0	48	-1.0	-53.91	394.74	2.92	-50.99
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=CC=CC=C1Br	REAL300017635420	0	37	-1.0	-46.26	320.87	6.61	-39.65
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=CN1C	REAL300017635421	0	46	-1.0	-56.20	378.95	6.34	-49.86
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017635422	0	38	-1.0	-58.20	326.56	6.19	-52.01
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017635423	0	37	-1.0	-51.59	307.61	5.94	-45.65
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(Cl)N=C1C	REAL300017635424	0	36	-1.0	-47.55	294.02	4.16	-43.39
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(Br)N(C)C(C)=N1	REAL300017635425	0	37	-1.0	-57.87	315.09	4.55	-53.32
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017635426	0	35	-1.0	-46.36	298.92	3.92	-42.44
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC(C)(C)C(=O)OC	REAL300017635427	0	42	-1.0	-55.48	320.45	5.97	-49.51
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(C(=O)N(C)CC)=C1	REAL300017635428	0	47	-1.0	-63.42	377.77	6.33	-57.09
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)OC)C=C1F	REAL300017635429	0	40	-1.0	-45.12	335.76	5.86	-39.26
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1OC	REAL300017635430	0	45	-1.0	-49.75	374.88	4.79	-44.96
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C)C(C(=O)OC(C)C)=C1	REAL300017635431	0	49	-1.0	-52.72	388.06	7.93	-44.79
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])C=C1	REAL300017635432	0	46	-1.0	-55.82	379.09	4.29	-51.53
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1(C(=O)OC)CCCC1	REAL300017635433	0	46	-1.0	-46.56	347.51	6.82	-39.74
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=CC(COC)=C1	REAL300017635434	0	41	-1.0	-52.76	350.88	5.51	-47.25
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(F)(F)F)C(C)=C1	REAL300017635435	0	40	-1.0	-48.83	330.05	6.64	-42.19
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017635436	0	45	-1.0	-51.49	380.65	8.48	-43.01
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(CC(=O)OC)=C1	REAL300017635437	0	43	-1.0	-65.13	348.35	7.33	-57.80
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC12CCC(CC1)C2	REAL300017635438	0	44	-1.0	-61.40	316.21	7.54	-53.86
CCC(C(=O)[O-])N(CC)S(=O)(=O)CCC1=CC=CC=C1Br	REAL300017635439	0	40	-1.0	-56.55	340.51	7.25	-49.30
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1(C(=O)OC)CCC1	REAL300017635440	0	43	-1.0	-66.48	341.49	5.76	-60.72
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017635441	0	34	-1.0	-41.60	314.11	5.63	-35.97
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(COC)=CC(C(=O)OC)=C1	REAL300017635442	0	47	-1.0	-56.17	388.93	5.65	-50.52
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=C1	REAL300017635443	0	50	-1.0	-59.19	416.14	6.66	-52.53
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1(C(=O)OC)CCCCC1	REAL300017635444	0	49	-1.0	-64.63	365.48	7.69	-56.94
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(OC)C=CC=C1OC(F)(F)F	REAL300017635445	0	42	-1.0	-48.86	350.24	6.47	-42.39
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300017635446	0	36	-1.0	-64.64	299.21	5.08	-59.56
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CNC2=CC=CC=C12	REAL300017635447	0	38	-1.0	-45.59	298.55	5.47	-40.12
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1	REAL300017635448	0	47	-1.0	-56.74	378.89	9.12	-47.62
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017635449	0	37	-1.0	-58.88	339.36	7.32	-51.56
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017635450	0	37	-1.0	-59.29	330.24	6.92	-52.37
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(Br)C=CC(OC)=C1F	REAL300017635451	0	38	-1.0	-64.02	310.04	5.72	-58.30
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=C(C)C=C(C#N)C=C1C	REAL300017635452	0	44	-1.0	-41.90	355.40	7.73	-34.17
CCC(C(=O)[O-])N(CC)S(=O)(=O)CCC(C)(C)C1CC1	REAL300017635453	0	46	-1.0	-60.58	347.63	6.92	-53.66
CCC(C(=O)[O-])N(CC)S(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017635454	0	38	-1.0	-45.55	327.54	7.01	-38.54
CCC(C(=O)[O-])N(CC)S(=O)(=O)CCCC(C)(F)F	REAL300017635455	0	39	-1.0	-42.27	320.42	5.62	-36.65
CCC(C(=O)[O-])N(CC)S(=O)(=O)CCCC1=CC=CC=C1	REAL300017635456	0	43	-1.0	-61.40	338.29	8.39	-53.01
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017635457	0	36	-2.0	-96.71	320.56	5.92	-90.79
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)OC(C(N)=O)=C1	REAL300017635458	0	38	-1.0	-40.06	313.76	0.65	-39.41
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(CC(=O)[O-])=CC(OC)=C1OC	REAL300017635459	0	47	-2.0	-120.49	380.57	6.47	-114.02
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC	REAL300017635460	0	40	-2.0	-103.05	332.12	5.83	-97.22
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017635461	0	36	-2.0	-126.10	298.31	6.27	-119.83
CCCC1=CC=CC=C1S(=O)(=O)N(CC)C(CC)C(=O)[O-]	REAL300017635462	0	43	-1.0	-45.48	332.30	7.81	-37.67
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017635463	0	43	-1.0	-62.40	346.19	6.30	-56.10
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CSC=C1C(F)F	REAL300017635464	0	34	-1.0	-42.82	292.57	5.17	-37.65
CCC(C(=O)[O-])N(CC)S(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017635465	0	40	-1.0	-58.33	330.73	6.87	-51.46
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)N(CC2=CC=CC=C2)N=C1C	REAL300017635466	0	50	-1.0	-50.06	395.05	8.08	-41.98
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017635467	0	39	-1.0	-49.59	312.73	5.69	-43.90
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCN2C(C)=O	REAL300017635468	0	54	-1.0	-59.26	401.83	7.57	-51.69
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)OC)=CN1C	REAL300017635469	0	41	-1.0	-54.33	325.08	5.84	-48.49
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1	REAL300017635470	0	48	-1.0	-53.63	369.85	5.11	-48.52
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017635471	0	49	-1.0	-76.76	381.00	8.56	-68.20
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])C=C21	REAL300017635472	0	48	-1.0	-57.07	377.62	7.05	-50.02
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017635473	0	41	-1.0	-45.64	331.29	5.07	-40.57
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=NN1C1CCC1	REAL300017635474	0	41	-1.0	-48.18	323.24	5.62	-42.56
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017635475	0	44	-1.0	-43.19	347.99	5.81	-37.38
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017635476	0	38	-3.0	-171.35	335.96	6.39	-164.96
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1O	REAL300017635477	0	40	-2.0	-108.07	330.47	5.10	-102.97
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017635478	0	36	-3.0	-200.26	300.82	5.97	-194.29
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017635478	1	37	-2.0	-106.61	313.91	3.78	-102.83
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017635479	0	35	-2.0	-110.92	301.26	4.55	-106.37
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)NN=C1C(=O)[O-]	REAL300017635480	0	36	-2.0	-111.78	298.76	3.61	-108.17
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1C	REAL300017635481	0	39	-2.0	-108.78	322.24	6.42	-102.36
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017635482	0	33	-2.0	-95.00	302.24	4.79	-90.21
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017635483	0	40	-1.0	-57.11	350.89	6.27	-50.84
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017635484	0	40	-1.0	-52.85	325.99	2.30	-50.55
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(Br)C=CO1	REAL300017635485	0	31	-1.0	-52.74	272.43	3.84	-48.90
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=C2CCCCN12	REAL300017635486	0	41	-1.0	-50.35	320.29	5.26	-45.09
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(F)=C(OC)C(F)=C1	REAL300017635487	0	38	-1.0	-49.39	325.30	4.86	-44.53
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(F)=C(OC)C=C1F	REAL300017635488	0	38	-1.0	-52.57	307.99	4.40	-48.17
CCCCCOC1=CC=C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])C=C1C(C)C	REAL300017635489	0	59	-1.0	-51.85	449.33	9.71	-42.14
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=C(OC)C=C1C(C)C	REAL300017635490	0	50	-1.0	-50.92	376.55	7.77	-43.15
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(F)=CC=C1OC(C)C	REAL300017635491	0	44	-1.0	-46.53	351.32	6.79	-39.74
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)SC=C1C	REAL300017635492	0	37	-1.0	-50.65	286.63	5.45	-45.20
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC2=C1OC(C)C2	REAL300017635493	0	42	-1.0	-50.03	333.87	6.00	-44.03
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=C(C(C)(C)C)S1	REAL300017635494	0	42	-1.0	-50.00	344.67	4.81	-45.19
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1	REAL300017635495	0	42	-1.0	-59.48	347.67	7.52	-51.96
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(F)C=CC(F)=C1OC	REAL300017635496	0	38	-1.0	-48.07	314.15	5.93	-42.14
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)SC(C)=C1Br	REAL300017635497	0	37	-1.0	-52.45	310.91	6.25	-46.20
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(Cl)C=C(C)C=C1Br	REAL300017635498	0	37	-1.0	-55.00	321.24	7.20	-47.80
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CCC2C	REAL300017635499	0	51	-1.0	-63.18	384.74	7.21	-55.97
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017635500	0	40	-1.0	-47.34	325.88	5.67	-41.67
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CC2C	REAL300017635501	0	48	-1.0	-45.45	378.56	6.87	-38.58
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CSC=C1Cl	REAL300017635502	0	31	-1.0	-42.14	280.76	4.57	-37.57
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Br)=NN1C	REAL300017635503	0	34	-1.0	-51.26	302.16	3.37	-47.89
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017635504	0	36	-1.0	-47.16	309.88	4.30	-42.86
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C2N=CC=CN2N=C1C	REAL300017635505	0	39	-1.0	-57.67	321.60	4.92	-52.75
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1	REAL300017635506	0	43	-1.0	-52.64	316.72	5.03	-47.61
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017635507	0	38	-1.0	-43.90	317.63	5.98	-37.92
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=NON=C2C=C1	REAL300017635508	0	35	-1.0	-39.74	296.28	4.19	-35.55
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017635509	0	37	-1.0	-57.47	323.28	6.82	-50.65
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017635510	0	38	-1.0	-41.80	319.83	6.09	-35.71
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017635511	0	37	-1.0	-68.60	315.67	5.53	-63.07
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C2CC2)=NN1C	REAL300017635512	0	41	-1.0	-43.75	331.43	5.36	-38.39
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)C=C(C)C(F)=C1C	REAL300017635513	0	43	-1.0	-41.98	326.09	7.48	-34.50
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(OC)=C1OC	REAL300017635514	0	42	-1.0	-48.07	317.75	6.04	-42.03
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017635515	0	43	-1.0	-58.43	346.70	2.68	-55.75
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(Br)C(C#N)=C1	REAL300017635516	0	35	-1.0	-50.73	316.13	6.01	-44.72
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=COC2=CC=CC=C12	REAL300017635517	0	37	-1.0	-48.25	307.36	5.56	-42.69
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(F)C=CC(OC)=C1OC	REAL300017635518	0	42	-1.0	-51.28	337.15	5.60	-45.68
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)OC)=C(Br)O1	REAL300017635519	0	37	-1.0	-48.30	333.63	5.97	-42.33
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(C)N=C1C1CCCC1	REAL300017635520	0	47	-1.0	-50.89	360.77	6.03	-44.86
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C#N)SC2=CC=CC=C21	REAL300017635521	0	38	-1.0	-45.25	330.25	7.25	-38.00
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1	REAL300017635522	0	40	-2.0	-103.92	347.51	6.18	-97.74
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(C)N=C1C1CC1	REAL300017635523	0	41	-1.0	-57.61	320.05	5.48	-52.13
CCC(C(=O)[O-])N(CC)C(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017635524	0	36	-1.0	-55.39	313.40	10.34	-45.05
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017635525	0	38	-1.0	-53.54	314.58	4.65	-48.89
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017635526	0	38	-1.0	-45.28	320.16	6.10	-39.18
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017635527	0	37	-1.0	-57.48	301.00	4.16	-53.32
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C2N=NN(C)C2=CC=C1	REAL300017635528	0	39	-1.0	-55.50	322.05	3.92	-51.58
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017635529	0	34	-2.0	-100.95	313.98	5.00	-95.95
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Br)=C(C)C=C1C	REAL300017635530	0	40	-1.0	-42.99	328.04	6.99	-36.00
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CCCC(C)(C)C1	REAL300017635531	0	45	-1.0	-43.60	335.34	5.67	-37.93
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017635532	0	40	-1.0	-49.17	339.76	6.18	-42.99
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017635533	0	37	-1.0	-45.88	309.46	5.55	-40.33
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL300017635534	0	44	-1.0	-50.94	346.66	5.77	-45.17
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(C)C)=CC=C1C(C)C	REAL300017635535	0	52	-1.0	-49.70	386.61	9.85	-39.85
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017635536	0	40	-1.0	-54.73	355.88	7.34	-47.39
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(Cl)SC=C1	REAL300017635537	0	31	-1.0	-49.35	278.29	4.75	-44.60
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017635538	0	44	-1.0	-59.76	358.42	6.04	-53.72
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017635539	0	38	-1.0	-61.90	302.79	6.80	-55.10
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017635540	0	45	-1.0	-46.56	374.49	8.24	-38.32
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(C)(C)C(N)=O)C=C1	REAL300017635541	0	47	-1.0	-59.66	365.21	3.47	-56.19
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(OC)C=CC2=CC=CN=C21	REAL300017635542	0	43	-1.0	-76.21	348.40	6.60	-69.61
CCCC1=CC=CC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=C1	REAL300017635543	0	43	-1.0	-43.73	342.79	7.67	-36.06
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)OC)=NN1C	REAL300017635544	0	40	-1.0	-55.98	336.21	3.60	-52.38
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(F)=CC=C1C#N	REAL300017635545	0	35	-1.0	-41.05	286.18	5.86	-35.19
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C2CCCC2=NN1C	REAL300017635546	0	41	-1.0	-51.06	322.05	4.78	-46.28
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017635547	0	38	-1.0	-51.21	340.88	6.71	-44.50
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=CC=C(C(=O)OC)C=C2C=C1	REAL300017635548	0	46	-1.0	-53.76	375.90	7.96	-45.80
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=NN1C(C)(C)C	REAL300017635549	0	43	-1.0	-43.72	327.99	5.02	-38.70
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(C(C)(C)C)N=C1	REAL300017635550	0	43	-1.0	-52.75	341.15	4.80	-47.95
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CNN=C1C1CCC1	REAL300017635551	0	41	-1.0	-49.86	317.92	4.20	-45.66
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=C(C(F)(F)F)C(C)=C1	REAL300017635552	0	39	-1.0	-51.17	335.56	5.23	-45.94
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017635553	0	37	-1.0	-47.58	320.07	6.14	-41.44
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(CF)C=C1	REAL300017635554	0	37	-1.0	-53.46	303.41	5.89	-47.57
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017635555	0	34	-1.0	-38.67	284.85	5.41	-33.26
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017635556	0	34	-1.0	-51.62	300.42	6.02	-45.60
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CCC(F)(F)CC1	REAL300017635557	0	39	-1.0	-40.47	310.38	4.58	-35.89
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017635558	0	37	-1.0	-48.30	327.51	6.53	-41.77
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017635559	0	37	-1.0	-50.27	301.50	6.55	-43.72
CCCC(=O)C1=CC=CC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=C1	REAL300017635560	0	45	-1.0	-62.95	369.26	7.50	-55.45
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017635561	0	45	-1.0	-46.62	349.59	8.38	-38.24
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C	REAL300017635562	0	44	-1.0	-54.34	361.64	7.09	-47.25
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017635563	0	40	-1.0	-50.54	334.34	6.10	-44.44
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CC2=CC=CC=C2C1	REAL300017635564	0	40	-1.0	-56.08	327.07	5.99	-50.09
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F	REAL300017635565	0	39	-1.0	-44.64	335.96	5.98	-38.66
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017635566	0	43	-1.0	-61.81	355.48	5.42	-56.39
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017635567	0	34	-1.0	-40.73	301.62	5.47	-35.26
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(C2CC2)=C1	REAL300017635568	0	41	-1.0	-52.49	324.64	7.18	-45.31
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(OC)SC=C1	REAL300017635569	0	35	-1.0	-48.67	290.52	4.33	-44.34
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017635570	0	37	-1.0	-59.12	302.94	6.35	-52.77
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(=O)OC)=C(C)S1	REAL300017635571	0	40	-1.0	-56.33	350.60	5.73	-50.60
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017635572	0	41	-1.0	-46.28	330.28	7.32	-38.96
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017635573	0	44	-1.0	-48.44	340.77	6.34	-42.10
CCC(C)N1N=CC=C1S(=O)(=O)N(CC)C(CC)C(=O)[O-]	REAL300017635574	0	43	-1.0	-42.75	331.29	4.83	-37.92
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(NC(=O)NC)C=C1	REAL300017635575	0	43	-1.0	-57.36	345.69	2.70	-54.66
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(S(C)(=O)=O)=CS1	REAL300017635576	0	37	-1.0	-57.61	329.82	1.66	-55.95
CCC(C(=O)[O-])N(CC)S(=O)(=O)N(C)C1CCCCCC1	REAL300017635577	0	48	-1.0	-46.13	336.42	6.54	-39.59
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(F)=C(F)C=C1OC	REAL300017635578	0	38	-1.0	-43.29	317.52	5.36	-37.93
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(C)N=C1C1CCOCC1	REAL300017635579	0	48	-1.0	-46.70	369.49	4.20	-42.50
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(C(C)(F)F)=C1	REAL300017635580	0	40	-1.0	-56.06	337.89	7.00	-49.06
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017635581	0	38	-1.0	-44.83	317.65	5.04	-39.79
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017635582	0	49	-1.0	-43.08	376.36	7.96	-35.12
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC)S1	REAL300017635583	0	35	-1.0	-44.47	304.70	3.75	-40.72
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)C=C(C)C2=CC=CN=C21	REAL300017635584	0	45	-1.0	-57.36	347.21	7.36	-50.00
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017635585	0	42	-1.0	-44.70	336.42	5.42	-39.28
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(CCF)N=C1	REAL300017635586	0	37	-1.0	-55.58	317.10	4.08	-51.50
CCOCC1=CC=CC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=C1	REAL300017635587	0	44	-1.0	-59.50	361.60	6.15	-53.35
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017635588	0	36	-2.0	-111.28	303.42	5.58	-105.70
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1	REAL300017635589	0	36	-2.0	-97.54	323.71	6.02	-91.52
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C2=CC=CC=C2)=NN1C	REAL300017635590	0	44	-1.0	-54.87	359.84	6.43	-48.44
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017635591	0	47	-1.0	-52.14	365.48	6.23	-45.91
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017635592	0	45	-1.0	-51.21	364.44	7.99	-43.22
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC=C1CF	REAL300017635593	0	37	-1.0	-46.53	296.95	6.18	-40.35
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=C(Br)C(C)=C1	REAL300017635594	0	40	-1.0	-51.41	337.11	7.06	-44.35
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL300017635595	0	37	-1.0	-44.84	316.38	4.02	-40.82
CCC(C(=O)[O-])N(CC)S(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017635596	0	38	-1.0	-45.46	331.56	7.10	-38.36
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=C(SC(C(=O)OC)=C2)S1	REAL300017635597	0	40	-1.0	-51.98	364.17	6.50	-45.48
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017635598	0	34	-1.0	-56.73	313.02	6.16	-50.57
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017635599	0	36	-1.0	-38.53	307.64	4.67	-33.86
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017635600	0	39	-1.0	-60.10	325.37	6.03	-54.07
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017635601	0	39	-1.0	-50.07	318.81	5.77	-44.30
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C)C2=CC=CC=C21	REAL300017635602	0	43	-1.0	-47.53	324.92	7.69	-39.84
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(OC)C=CC(Br)=C1F	REAL300017635603	0	38	-1.0	-53.09	325.81	6.08	-47.01
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017635604	0	41	-1.0	-54.38	333.12	5.43	-48.95
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)C(=O)N2C	REAL300017635605	0	48	-1.0	-52.85	379.98	6.59	-46.26
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017635606	0	34	-1.0	-52.46	294.35	5.57	-46.89
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(S(C)(=O)=O)=C(C)O1	REAL300017635607	0	40	-1.0	-59.11	338.90	2.90	-56.21
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(C)N=C1C1=CC=CC=C1	REAL300017635608	0	44	-1.0	-44.92	356.71	6.53	-38.39
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017635609	0	40	-1.0	-61.82	341.51	4.68	-57.14
CCC(C(=O)[O-])N(CC)S(=O)(=O)C=CC1=CC=C(F)C=C1	REAL300017635610	0	38	-1.0	-52.56	317.72	6.57	-45.99
CCC(C(=O)[O-])N(CC)S(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017635611	0	38	-1.0	-45.46	327.04	7.64	-37.82
CCC(C(=O)[O-])N(CC)S(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017635612	0	38	-1.0	-51.88	332.60	7.12	-44.76
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017635613	0	38	-1.0	-52.67	319.39	6.47	-46.20
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CCCCC1C(=O)OC	REAL300017635614	0	45	-1.0	-44.58	339.75	5.97	-38.61
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C	REAL300017635615	0	56	-1.0	-53.16	404.48	9.26	-43.90
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1	REAL300017635616	0	37	-1.0	-50.46	320.72	5.87	-44.59
CCC(C(=O)[O-])N(CC)S(=O)(=O)C(C)=CC1=CC=C(OC)C=C1	REAL300017635617	0	45	-1.0	-53.68	350.35	6.18	-47.50
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C=CC(=O)OC)C=C1	REAL300017635618	0	44	-1.0	-54.81	361.86	6.95	-47.86
CCOC(=O)C1=CC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=NN1	REAL300017635619	0	40	-1.0	-48.39	336.40	3.70	-44.69
CCOC(=O)C1=N[N-]C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=C1	REAL300017635619	1	39	-2.0	-103.50	331.23	3.93	-99.57
CCOC(=O)C1=CC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=N[N-]1	REAL300017635619	1	39	-2.0	-103.51	331.29	3.92	-99.59
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(OC)C(OC)=CS1	REAL300017635620	0	39	-1.0	-47.11	324.74	3.91	-43.20
CCC(C(=O)[O-])N(CC)C(=O)N1C[C@H]2CC[C@@](C)(C1)C2(C)C	REAL300017635621	0	51	-1.0	-53.61	332.97	9.28	-44.33
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL300017635622	0	46	-1.0	-57.75	317.96	6.31	-51.44
CCC(C(=O)[O-])N(CC)S(=O)(=O)N(C)CCC1=CC=CC=C1	REAL300017635623	0	45	-1.0	-44.06	362.23	7.28	-36.78
CCC(C(=O)[O-])N(CC)C(=O)N(C1=CC=CC=C1)C1=CC=CC=C1	REAL300017635624	0	45	-1.0	-55.66	335.78	11.29	-44.37
CCC(C(=O)[O-])N(CC)C(=O)N1CCC(CC2=CC=CC=C2)CC1	REAL300017635625	0	51	-1.0	-51.86	367.66	11.00	-40.86
CCC(C(=O)[O-])N(CC)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1	REAL300017635626	0	52	-1.0	-51.79	374.49	8.10	-43.69
CCC(C(=O)[O-])N(CC)C(=O)N1CCC(C(=O)OC)CC1	REAL300017635627	0	44	-1.0	-54.75	322.38	7.49	-47.26
CCC(C(=O)[O-])N(CC)C(=O)N(C)C1CCS(=O)(=O)C1	REAL300017635628	0	41	-1.0	-60.08	306.75	3.59	-56.49
CCC(C(=O)[O-])N(CC)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C	REAL300017635629	0	53	-1.0	-55.65	387.28	8.54	-47.11
CCC(C(=O)[O-])N(CC)C(=O)N1CCOC(C(=O)OC)C1	REAL300017635630	0	42	-1.0	-52.88	314.05	6.06	-46.82
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(F)C=CC(Br)=C1OC	REAL300017635631	0	38	-1.0	-58.13	317.68	6.94	-51.19
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017635632	0	38	-1.0	-53.04	319.62	6.25	-46.79
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017635633	0	38	-1.0	-53.96	318.28	4.68	-49.28
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL300017635634	0	40	-1.0	-49.79	315.74	4.93	-44.86
CCC(C(=O)[O-])N(CC)C(=O)N1CCC(OC(C)=O)CC1	REAL300017635635	0	44	-1.0	-53.14	323.55	7.73	-45.41
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2C(=C1)C=CN2C	REAL300017635636	0	41	-1.0	-61.65	338.14	7.15	-54.50
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017635637	0	37	-1.0	-39.13	308.93	6.60	-32.53
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017635638	0	43	-1.0	-56.34	363.30	5.87	-50.47
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017635639	0	31	-1.0	-47.81	304.15	5.38	-42.43
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL300017635640	0	34	-1.0	-44.45	294.56	3.16	-41.29
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)N(C2=CC=CC=C2)N=C1C	REAL300017635641	0	47	-1.0	-48.40	371.91	7.72	-40.68
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=C2C(=C1)C(C)(C)C(=O)N2C	REAL300017635642	0	51	-1.0	-52.53	393.59	7.08	-45.45
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017635643	0	37	-1.0	-48.51	337.78	6.86	-41.65
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017635644	0	39	-1.0	-54.06	326.94	5.75	-48.31
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL300017635645	0	42	-1.0	-46.81	336.61	5.06	-41.75
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017635646	0	45	-1.0	-57.47	373.94	8.35	-49.12
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC=C1C(C)(F)F	REAL300017635647	0	40	-1.0	-51.29	318.42	7.08	-44.21
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017635648	0	39	-1.0	-55.97	330.36	3.77	-52.20
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017635649	0	35	-1.0	-44.16	309.58	4.66	-39.50
CCC(C(=O)[O-])N(CC)C(=O)N1CCCC(OC(C)=O)C1	REAL300017635650	0	44	-1.0	-61.47	323.50	7.77	-53.70
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=NN1COC	REAL300017635651	0	38	-1.0	-44.17	311.98	1.73	-42.44
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=C(Cl)C=C1C	REAL300017635652	0	36	-1.0	-47.57	294.41	4.27	-43.30
C=C(C)COC1=CC=CC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=C1	REAL300017635653	0	45	-1.0	-58.29	368.34	7.09	-51.20
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(CC)N=C1C1CC1	REAL300017635654	0	44	-1.0	-45.83	353.64	5.82	-40.01
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)C=CC2=NSN=C21	REAL300017635655	0	38	-1.0	-44.85	309.18	4.34	-40.51
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017635656	0	40	-1.0	-51.37	337.86	7.83	-43.54
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CCC(OC(C)=O)C1	REAL300017635657	0	42	-1.0	-59.10	344.21	4.71	-54.39
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017635658	0	44	-1.0	-56.81	375.35	9.30	-47.51
CCC1=CC(S(=O)(=O)N(CC)C(CC)C(=O)[O-])=CC=C1Br	REAL300017635659	0	40	-1.0	-49.47	334.65	7.00	-42.47
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=NN1C1CCCC1	REAL300017635660	0	47	-1.0	-46.04	365.23	6.47	-39.57
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=CS1	REAL300017635661	0	31	-1.0	-48.98	284.48	4.62	-44.36
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(CCOC)=CC=C1OC	REAL300017635662	0	48	-1.0	-48.55	382.00	5.80	-42.75
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017635663	0	40	-1.0	-46.88	329.20	7.89	-38.99
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C2COCCC2=NN1C	REAL300017635664	0	42	-1.0	-47.38	319.82	2.64	-44.74
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC=C1C1CC1	REAL300017635665	0	41	-1.0	-55.17	308.73	6.82	-48.35
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CCC(C)(C)CC1	REAL300017635666	0	45	-1.0	-44.16	332.67	5.42	-38.74
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CCC(COC(C)=O)CC1	REAL300017635667	0	48	-1.0	-45.91	376.05	6.07	-39.84
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)OC	REAL300017635668	0	48	-1.0	-63.59	381.65	5.72	-57.87
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017635669	0	44	-1.0	-59.51	347.77	3.15	-56.36
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC)N=C1C	REAL300017635670	0	40	-1.0	-48.96	310.09	2.33	-46.63
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=CN=C1OC	REAL300017635671	0	40	-1.0	-45.22	316.25	3.54	-41.68
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017635672	0	49	-1.0	-52.32	376.72	5.48	-46.84
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(Cl)=CN=C1OC	REAL300017635673	0	37	-1.0	-40.90	317.77	3.52	-37.38
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL300017635674	0	40	-1.0	-54.12	331.96	2.83	-51.29
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL300017635675	0	43	-1.0	-56.37	351.84	5.48	-50.89
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN(C(C)C)N=C1C	REAL300017635676	0	43	-1.0	-47.14	340.79	4.79	-42.35
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017635677	0	33	-1.0	-58.58	300.96	4.47	-54.11
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C#N)C=CS1	REAL300017635678	0	32	-1.0	-39.51	281.42	4.35	-35.16
CCC(C(=O)[O-])N(CC)S(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017635679	0	38	-1.0	-42.06	344.26	7.52	-34.54
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=NN1C(C)C	REAL300017635680	0	40	-1.0	-42.46	313.08	4.21	-38.25
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=C(C(=O)OC)C(C)=C1	REAL300017635681	0	42	-1.0	-50.34	349.78	4.79	-45.55
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL300017635682	0	37	-1.0	-54.51	314.38	7.94	-46.57
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=NN1CC1CC1	REAL300017635683	0	41	-1.0	-47.40	321.24	5.16	-42.24
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017635684	0	41	-1.0	-47.83	336.77	6.66	-41.17
CCC(C(=O)[O-])N(CC)S(=O)(=O)CC1=CC(OC)=NO1	REAL300017635685	0	37	-1.0	-56.47	306.08	1.41	-55.06
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CCC2=CC=CN=C21	REAL300017635686	0	39	-1.0	-60.02	307.96	5.44	-54.58
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)N(C(C)C)N=C1	REAL300017635687	0	43	-1.0	-42.34	336.21	5.00	-37.34
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017635688	0	41	-1.0	-53.97	335.48	7.35	-46.62
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CN=CC(C(F)F)=C1	REAL300017635689	0	36	-1.0	-49.81	303.06	4.14	-45.67
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC2=CC=CC=C2C)C=C1	REAL300017635690	0	48	-1.0	-52.25	384.73	8.72	-43.53
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017635691	0	41	-1.0	-54.96	337.17	7.36	-47.60
CCC(C(=O)[O-])N(CC)C(=O)N1CCC(C(F)(F)F)CC1	REAL300017635692	0	41	-1.0	-49.16	313.35	8.19	-40.97
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CNC2=CC(Cl)=CC=C21	REAL300017635693	0	38	-1.0	-43.79	313.10	5.88	-37.91
CCC(C(=O)[O-])N(CC)C(=O)N1CC=C(Br)CC1	REAL300017635694	0	36	-1.0	-48.58	282.93	7.43	-41.15
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017635695	0	37	-1.0	-55.58	304.08	5.82	-49.76
CCC(C(=O)[O-])N(CC)S(=O)(=O)N(C)C1CCS(=O)(=O)C1	REAL300017635696	0	42	-1.0	-59.15	322.60	0.70	-58.45
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CC2CCC(C1)O2	REAL300017635697	0	41	-1.0	-43.95	313.37	3.46	-40.49
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CCC(C#N)CC1	REAL300017635698	0	40	-1.0	-42.75	319.14	4.78	-37.97
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017635699	0	43	-2.0	-119.47	354.82	7.75	-111.72
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017635700	0	41	-1.0	-48.68	332.13	7.58	-41.10
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C)C(Cl)=C1Cl	REAL300017635701	0	37	-1.0	-54.11	311.95	6.42	-47.69
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017635702	0	38	-1.0	-41.45	327.02	4.99	-36.46
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017635703	0	41	-1.0	-48.15	346.38	6.27	-41.88
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(OC)C=C1C(F)F	REAL300017635704	0	41	-1.0	-41.89	329.58	5.81	-36.08
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C(F)(F)F)=CN=C1OC	REAL300017635705	0	40	-1.0	-39.88	340.15	4.01	-35.87
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC=C(C)C2=CC=CN=C21	REAL300017635706	0	42	-1.0	-54.09	334.66	6.91	-47.18
CCC(C(=O)[O-])N(CC)C(=O)N1CC(OCC2=CC=CC=C2)C1	REAL300017635707	0	46	-1.0	-52.42	355.53	8.80	-43.62
CCC(C(=O)[O-])N(CC)C(=O)N1CC(NC(=O)OC(C)(C)C)C1	REAL300017635708	0	49	-1.0	-53.26	366.86	5.43	-47.83
CCC(C(=O)[O-])N(CC)C(=O)N1CCC(COC(C)=O)CC1	REAL300017635709	0	47	-1.0	-54.50	346.65	8.37	-46.13
CCC(C(=O)[O-])N(CC)C(=O)N1CCCC(C(=O)OC)C1	REAL300017635710	0	44	-1.0	-51.72	321.98	7.41	-44.31
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CC=C(Br)CC1	REAL300017635711	0	37	-1.0	-55.72	296.99	5.71	-50.01
CCC1=C(S(=O)(=O)N(CC)C(CC)C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017635712	0	39	-2.0	-113.08	318.53	5.51	-107.57
CCC(C(=O)[O-])N(CC)S(=O)(=O)N1CCC(F)(F)C1	REAL300017635713	0	36	-1.0	-55.82	301.40	3.83	-51.99
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CC(C)=CC=C1OC(C)C	REAL300017635714	0	47	-1.0	-48.47	366.86	7.48	-40.99
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C(C)SC(Cl)=C1	REAL300017635715	0	34	-1.0	-53.90	299.78	5.43	-48.47
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21	REAL300017635716	0	41	-1.0	-42.77	337.55	6.48	-36.29
CCC(C(=O)[O-])N(CC)S(=O)(=O)C1=C2CCCCN2N=C1	REAL300017635717	0	41	-1.0	-41.07	317.78	4.47	-36.60
CN1C=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C=N1	REAL300017635718	0	32	-1.0	-55.91	323.69	3.53	-52.38
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C=C1	REAL300017635719	0	35	-1.0	-45.45	340.40	6.58	-38.87
CN(C)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635720	0	30	-1.0	-50.99	293.23	2.94	-48.05
O=C([O-])C(NS(=O)(=O)C=CC1=CC=CC=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635721	0	36	-1.0	-47.04	348.61	7.07	-39.97
CC1=NN(C)C(C)=C1S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635722	0	38	-1.0	-55.44	352.71	4.79	-50.65
CC1=NNC(C)=C1S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635723	0	35	-1.0	-43.45	332.50	3.66	-39.79
O=C([O-])C(NS(=O)(=O)CC1=CC=CC=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635724	0	35	-1.0	-44.90	341.30	6.59	-38.31
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C=C1	REAL300017635725	0	36	-1.0	-44.05	346.28	5.19	-38.86
O=C([O-])C(NS(=O)(=O)C1=CC=C(F)C=C1F)C1=CC=C(F)C(Cl)=C1F	REAL300017635726	0	32	-1.0	-49.40	321.26	5.68	-43.72
O=C([O-])C(NS(=O)(=O)C1=CC=C(F)C=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635727	0	32	-1.0	-42.13	325.37	5.99	-36.14
O=C([O-])C(NS(=O)(=O)C1=CC=CC(F)=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635728	0	32	-1.0	-49.71	324.68	5.87	-43.84
O=C([O-])C(NS(=O)(=O)C1=CC=C(F)C(F)=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635729	0	32	-1.0	-46.90	330.98	5.94	-40.96
CC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1	REAL300017635730	0	35	-1.0	-52.88	339.45	6.51	-46.37
O=C([O-])C(NS(=O)(=O)C1=CC=CC=C1F)C1=CC=C(F)C(Cl)=C1F	REAL300017635731	0	32	-1.0	-52.70	313.36	5.56	-47.14
O=C([O-])C(NS(=O)(=O)C1=CC=CC(Cl)=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635732	0	32	-1.0	-49.53	334.77	6.36	-43.17
CC1=CC=C(C)C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1	REAL300017635733	0	38	-1.0	-43.66	349.88	7.35	-36.31
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C=C1C	REAL300017635734	0	38	-1.0	-53.75	356.46	7.05	-46.70
C=CCCCS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635735	0	35	-1.0	-53.06	337.63	5.66	-47.40
O=C([O-])C(NS(=O)(=O)CCC1CCOCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635736	0	42	-1.0	-54.42	375.16	5.13	-49.29
CC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)S1	REAL300017635737	0	35	-1.0	-53.97	349.10	6.17	-47.80
O=C([O-])C(NS(=O)(=O)C1=C(F)C=CS1)C1=CC=C(F)C(Cl)=C1F	REAL300017635738	0	29	-1.0	-39.18	304.52	4.60	-34.58
O=C([O-])C(NS(=O)(=O)CCC1CCOC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635739	0	39	-1.0	-53.89	357.51	4.31	-49.58
O=C([O-])C(NS(=O)(=O)CC1CC(F)(F)C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635740	0	35	-1.0	-54.17	343.49	5.76	-48.41
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C(C)=C1	REAL300017635741	0	38	-1.0	-52.56	355.43	7.46	-45.10
COC1=CC=CC=C1S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635742	0	36	-1.0	-50.79	331.18	5.74	-45.05
O=C([O-])C(NS(=O)(=O)C1=CC=CC=C1Cl)C1=CC=C(F)C(Cl)=C1F	REAL300017635743	0	32	-1.0	-50.86	316.60	5.93	-44.93
O=C([O-])C(NS(=O)(=O)C1=C(F)C=CC=C1F)C1=CC=C(F)C(Cl)=C1F	REAL300017635744	0	32	-1.0	-48.05	327.13	6.17	-41.88
O=C([O-])C([N-]S(=O)(=O)C1=C(F)C=CC=C1F)C1=CC=C(F)C(Cl)=C1F	REAL300017635744	1	31	-2.0	-139.44	320.29	6.59	-132.85
O=C([O-])C(NS(=O)(=O)C1=CC=C(Cl)N=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635745	0	31	-1.0	-51.17	330.17	4.44	-46.73
N#CC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1	REAL300017635746	0	33	-1.0	-50.48	338.87	6.23	-44.25
N#CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C=C1	REAL300017635747	0	33	-1.0	-40.78	337.60	6.28	-34.50
N#CC1=CC=CC=C1S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635748	0	33	-1.0	-51.37	337.90	6.24	-45.13
CC1=NOC(C)=C1S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635749	0	34	-1.0	-44.49	329.78	4.83	-39.66
CCC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C=C1	REAL300017635750	0	38	-1.0	-45.17	361.86	7.36	-37.81
O=C([O-])C(NS(=O)(=O)C1=CC(F)=CC=C1F)C1=CC=C(F)C(Cl)=C1F	REAL300017635751	0	32	-1.0	-43.23	316.89	5.61	-37.62
O=C([O-])C(NS(=O)(=O)C1=CC=C(Cl)C=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635752	0	32	-1.0	-42.12	335.70	6.45	-35.67
O=C([O-])C(NS(=O)(=O)C1=CC=CC=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635753	0	32	-1.0	-44.92	318.99	5.92	-39.00
O=C([O-])C(NS(=O)(=O)C1=CC=CS1)C1=CC=C(F)C(Cl)=C1F	REAL300017635754	0	29	-1.0	-44.18	310.91	4.91	-39.27
O=C([O-])C(NS(=O)(=O)CCC1CCCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635755	0	41	-1.0	-52.49	368.44	6.95	-45.54
O=C([O-])C(NS(=O)(=O)CCC1CCCCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635756	0	44	-1.0	-52.76	384.25	7.47	-45.29
O=C([O-])C(NS(=O)(=O)C1=CNN=C1Cl)C1=CC=C(F)C(Cl)=C1F	REAL300017635757	0	29	-1.0	-47.89	300.46	2.14	-45.75
CC1=CSC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1	REAL300017635758	0	32	-1.0	-43.56	330.29	5.54	-38.02
O=C([O-])C(NS(=O)(=O)CCOCC1CC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635759	0	39	-1.0	-44.80	368.60	5.19	-39.61
COC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1	REAL300017635760	0	36	-1.0	-52.50	347.53	5.14	-47.36
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C=N1	REAL300017635761	0	35	-1.0	-45.47	346.15	2.60	-42.87
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)O1	REAL300017635762	0	32	-1.0	-48.34	323.58	4.74	-43.60
C=C(C)CS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635763	0	32	-1.0	-52.96	314.28	4.78	-48.18
CCCS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635764	0	31	-1.0	-41.05	299.56	4.29	-36.76
O=C([O-])C(NS(=O)(=O)C1=CC(F)=CC(F)=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635765	0	32	-1.0	-41.24	331.79	6.04	-35.20
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)S1	REAL300017635766	0	32	-1.0	-53.67	332.63	5.67	-48.00
CCCCS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635767	0	34	-1.0	-52.85	324.82	5.10	-47.75
CCN(CC)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635768	0	36	-1.0	-42.29	331.68	4.65	-37.64
O=C([O-])C(NS(=O)(=O)N1CCCCCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635769	0	40	-1.0	-41.65	349.32	5.99	-35.66
O=C([O-])C(NS(=O)(=O)C1=CC=CN=C1Cl)C1=CC=C(F)C(Cl)=C1F	REAL300017635770	0	31	-1.0	-44.30	321.99	4.45	-39.85
O=C([O-])C(NS(=O)(=O)N1CCOCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635771	0	35	-1.0	-39.57	315.11	2.34	-37.23
O=C([O-])C(NS(=O)(=O)CC1=CC=C(F)C=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635772	0	35	-1.0	-53.37	348.15	6.62	-46.75
O=C([O-])C(NS(=O)(=O)N1CCCCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635773	0	37	-1.0	-51.51	334.87	4.92	-46.59
O=C([O-])C(NS(=O)(=O)N1CCCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635774	0	34	-1.0	-52.16	320.32	4.12	-48.04
CC1=CC(F)=CC=C1S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635775	0	35	-1.0	-41.47	338.46	6.85	-34.62
CC1CCN(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)CC1	REAL300017635776	0	40	-1.0	-42.90	357.94	5.73	-37.17
CC1CC(C)CN(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C1	REAL300017635777	0	43	-1.0	-39.91	364.20	5.89	-34.02
CN(C1CCOCC1)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635778	0	41	-1.0	-51.45	362.59	3.77	-47.68
O=C([O-])C(NS(=O)(=O)N1CC2CCC1C2)C1=CC=C(F)C(Cl)=C1F	REAL300017635779	0	38	-1.0	-53.05	344.36	5.35	-47.70
CC(C)N1C=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C=N1	REAL300017635780	0	38	-1.0	-50.62	363.58	4.95	-45.67
CC(C)N1C=NC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1	REAL300017635781	0	38	-1.0	-53.58	364.43	6.30	-47.28
CC(C)C1=NC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=CN1	REAL300017635782	0	38	-1.0	-54.50	353.79	5.08	-49.42
CC1(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)CC1	REAL300017635783	0	32	-1.0	-54.70	304.13	4.69	-50.01
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C(N)=NO1	REAL300017635784	0	33	-1.0	-45.85	326.52	3.28	-42.57
CC1=C(S(=O)(=O)[N-]C(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C(N)=NO1	REAL300017635784	1	32	-2.0	-114.13	326.09	3.03	-111.10
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C=N1	REAL300017635785	0	34	-1.0	-53.94	334.65	4.63	-49.31
CC(C)(C)CS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635786	0	37	-1.0	-53.11	333.46	5.69	-47.42
CC1CC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)CCO1	REAL300017635787	0	39	-1.0	-52.98	355.74	4.57	-48.41
CCOCC(C)CS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635788	0	41	-1.0	-41.74	373.42	5.18	-36.56
CC(CC#N)N(C)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635789	0	37	-1.0	-47.33	349.86	4.93	-42.40
CCN(CC(C)C#N)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635790	0	40	-1.0	-51.53	366.75	5.95	-45.58
CC(C#N)CN(C)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635791	0	37	-1.0	-61.48	351.16	5.03	-56.45
O=C([O-])C(NS(=O)(=O)CCC1=CC=CS1)C1=CC=C(F)C(Cl)=C1F	REAL300017635792	0	35	-1.0	-53.37	353.46	6.43	-46.94
N#CCC1(CS(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)CC1	REAL300017635793	0	36	-1.0	-48.81	347.94	6.07	-42.74
CN1N=NC=C1S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635794	0	31	-1.0	-49.90	313.63	2.25	-47.65
CC(C(=O)N(C)C)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635795	0	38	-1.0	-60.18	354.28	3.84	-56.34
O=C([O-])C(NS(=O)(=O)CCC1CCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635796	0	38	-1.0	-52.91	351.80	6.36	-46.55
CC(C)(C)CCCS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635797	0	43	-1.0	-53.09	380.29	6.75	-46.34
COCC1(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)CC1	REAL300017635798	0	36	-1.0	-52.51	343.14	4.84	-47.67
CC1=CC=C(F)C=C1S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635799	0	35	-1.0	-53.00	340.93	6.86	-46.14
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C(F)=C1	REAL300017635800	0	35	-1.0	-52.27	335.28	6.28	-45.99
CC1=CC=CC=C1S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635801	0	35	-1.0	-52.46	332.76	6.64	-45.82
CC1=NC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=CN1C	REAL300017635802	0	35	-1.0	-53.64	340.26	4.74	-48.90
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=CC=C1F	REAL300017635803	0	35	-1.0	-49.49	344.75	6.54	-42.95
CC1=CC=C(F)C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1	REAL300017635804	0	35	-1.0	-48.21	331.89	6.21	-42.00
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C=C1F	REAL300017635805	0	35	-1.0	-54.53	345.00	6.53	-48.00
CN1C=NC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1	REAL300017635806	0	32	-1.0	-53.85	323.00	5.00	-48.85
O=C([O-])C(NS(=O)(=O)C1=CC=CN=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635807	0	31	-1.0	-43.44	313.61	4.16	-39.28
N#CCCCS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635808	0	32	-1.0	-59.12	324.18	4.83	-54.29
CC1CCCCN1S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635809	0	40	-1.0	-42.32	347.15	5.94	-36.38
CC(C)N(C)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635810	0	36	-1.0	-51.85	330.43	4.23	-47.62
CCCN(CCC)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635811	0	42	-1.0	-42.54	375.39	6.17	-36.37
CN(CCC#N)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635812	0	34	-1.0	-50.37	339.33	4.56	-45.81
O=C([O-])C(NS(=O)(=O)CCC1=CC=CC=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635813	0	38	-1.0	-53.33	363.23	7.34	-45.99
CCCCN(C)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635814	0	39	-1.0	-41.94	358.81	5.53	-36.41
O=C([O-])C(NS(=O)(=O)C1CC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635815	0	29	-1.0	-42.23	288.79	4.40	-37.83
CC1=C(F)C=CC=C1S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635816	0	35	-1.0	-47.66	339.01	6.84	-40.82
COCCC(C)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635817	0	38	-1.0	-41.30	353.62	4.26	-37.04
CCC(C)CS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635818	0	37	-1.0	-41.07	333.52	5.69	-35.38
CCN(CC1CC1)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635819	0	40	-1.0	-42.34	364.63	6.26	-36.08
CCCN1C=NC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1	REAL300017635820	0	38	-1.0	-51.06	364.05	6.61	-44.45
N#CC1=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C=CS1	REAL300017635821	0	30	-1.0	-49.59	330.26	5.33	-44.26
O=C([O-])C(NS(=O)(=O)CC1CCC(F)CC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635822	0	41	-1.0	-43.97	365.03	7.04	-36.93
CCC1(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)CC1	REAL300017635823	0	35	-1.0	-42.33	326.06	5.72	-36.61
CCC1CCN(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)CC1	REAL300017635824	0	43	-1.0	-42.45	376.24	6.40	-36.05
COC1CCN(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)CC1	REAL300017635825	0	41	-1.0	-41.40	369.62	4.15	-37.25
CCOC(CS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F)C1CC1	REAL300017635826	0	42	-1.0	-43.47	378.31	6.13	-37.34
CC1=NC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)N1C	REAL300017635827	0	35	-1.0	-55.29	338.20	4.88	-50.41
CC(C)(C)CCS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635828	0	40	-1.0	-52.65	358.55	6.03	-46.62
O=C([O-])C(NS(=O)(=O)CC1CCOCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635829	0	39	-1.0	-52.84	351.85	4.56	-48.28
CC1CCN(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C1	REAL300017635830	0	37	-1.0	-51.64	341.47	4.69	-46.95
COC(=O)C(C)CS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635831	0	37	-1.0	-53.42	353.00	5.05	-48.37
CCC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1	REAL300017635832	0	38	-1.0	-43.93	359.62	7.30	-36.63
CC(C)CN(C)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635833	0	39	-1.0	-48.93	356.10	5.52	-43.41
CCN(C)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635834	0	33	-1.0	-41.25	315.53	4.03	-37.22
CN(C1CCCC1)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635835	0	40	-1.0	-50.56	355.18	5.67	-44.89
CCCN(C)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635836	0	36	-1.0	-48.18	339.97	4.82	-43.36
CC1(C)CN(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)CCO1	REAL300017635837	0	41	-1.0	-43.83	365.17	4.12	-39.71
O=C([O-])C(NS(=O)(=O)CC1=CC=CC=C1F)C1=CC=C(F)C(Cl)=C1F	REAL300017635838	0	35	-1.0	-46.68	346.61	6.62	-40.06
CC1=NC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)S1	REAL300017635839	0	34	-1.0	-44.22	341.95	4.46	-39.76
O=C([O-])C(NS(=O)(=O)CC1CCCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635840	0	38	-1.0	-53.31	345.23	6.24	-47.07
O=C([O-])C(NS(=O)(=O)CC1CCCCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635841	0	41	-1.0	-53.45	360.96	6.94	-46.51
COC(=O)CCCS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635842	0	37	-1.0	-58.57	358.78	5.13	-53.44
CCOC(=O)CCCS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635843	0	40	-1.0	-58.34	380.65	6.04	-52.30
CC1=NNC=C1S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635844	0	32	-1.0	-49.27	322.38	2.91	-46.36
CN(C1CC1)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635845	0	34	-1.0	-41.56	317.76	4.37	-37.19
CCOC(=O)CCS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635846	0	37	-1.0	-47.62	355.38	5.26	-42.36
CC1=CC=CC(CS(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1	REAL300017635847	0	38	-1.0	-55.04	363.15	7.22	-47.82
O=C([O-])C(NS(=O)(=O)CC1=CC=CC(F)=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635848	0	35	-1.0	-43.45	344.40	6.61	-36.84
CC1=CC=CC=C1CS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635849	0	38	-1.0	-44.05	353.78	7.12	-36.93
COCCS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635850	0	32	-1.0	-44.32	315.07	2.64	-41.68
O=C([O-])C(NS(=O)(=O)C1=CN=CC(F)=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635851	0	31	-1.0	-48.56	319.50	4.11	-44.45
CC(C(F)(F)F)S(=O)(=O)[N-]C(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635852	0	30	-2.0	-120.81	313.06	5.17	-115.64
O=C([O-])C(NS(=O)(=O)CCC1CCCO1)C1=CC=C(F)C(Cl)=C1F	REAL300017635853	0	39	-1.0	-47.36	359.41	4.68	-42.68
N#CC1(CS(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)CC1	REAL300017635854	0	33	-1.0	-45.63	329.96	5.28	-40.35
CC1(CS(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)CCCCC1	REAL300017635855	0	44	-1.0	-52.95	367.81	7.34	-45.61
CCC1=CC=CC=C1S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635856	0	38	-1.0	-51.76	349.04	7.63	-44.13
O=C([O-])C(NS(=O)(=O)C1=CC=CO1)C1=CC=C(F)C(Cl)=C1F	REAL300017635857	0	29	-1.0	-45.65	299.41	3.89	-41.76
CCOCCS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635858	0	35	-1.0	-43.43	333.58	3.55	-39.88
CS(=O)(=O)CCS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635859	0	34	-1.0	-56.75	345.04	1.14	-55.61
CCN1C=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)N=C1C	REAL300017635860	0	38	-1.0	-56.18	359.03	6.20	-49.98
O=C([O-])C(NS(=O)(=O)C1=CC=CC(F)=C1F)C1=CC=C(F)C(Cl)=C1F	REAL300017635861	0	32	-1.0	-51.99	318.31	5.63	-46.36
O=C([O-])C(NS(=O)(=O)CC1CCCO1)C1=CC=C(F)C(Cl)=C1F	REAL300017635862	0	36	-1.0	-56.07	337.67	4.12	-51.95
O=C([O-])C(NS(=O)(=O)CC1CCCCO1)C1=CC=C(F)C(Cl)=C1F	REAL300017635863	0	39	-1.0	-56.78	355.91	4.86	-51.92
CC(C)CS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635864	0	34	-1.0	-40.95	315.28	5.05	-35.90
O=C([O-])C(NS(=O)(=O)CC1CC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635865	0	32	-1.0	-53.37	313.42	5.09	-48.28
N#CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C=N1	REAL300017635866	0	32	-1.0	-52.09	334.24	4.31	-47.78
CCN1C=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C=N1	REAL300017635867	0	35	-1.0	-55.55	344.98	4.42	-51.13
CC(C)CCS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635868	0	37	-1.0	-42.28	341.97	5.65	-36.63
CC(C1CC1)N(C)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635869	0	40	-1.0	-42.89	364.49	5.98	-36.91
CN1N=CC=C1S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635870	0	32	-1.0	-48.80	314.75	3.43	-45.37
O=C([O-])C(NS(=O)(=O)CC1CCOC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635871	0	36	-1.0	-53.98	336.30	3.68	-50.30
CCCCCS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635872	0	37	-1.0	-52.78	346.32	5.88	-46.90
COCCN(C)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635873	0	37	-1.0	-49.86	349.00	3.21	-46.65
CN(CC1CC1)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635874	0	37	-1.0	-42.06	349.29	5.54	-36.52
CCC(CC)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635875	0	37	-1.0	-41.23	324.66	5.96	-35.27
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C(C)O1	REAL300017635876	0	35	-1.0	-45.60	342.21	5.48	-40.12
O=C([O-])C(NS(=O)(=O)C1=CN=C2CCCN12)C1=CC=C(F)C(Cl)=C1F	REAL300017635877	0	36	-1.0	-52.97	345.48	5.21	-47.76
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)SC=C1	REAL300017635878	0	32	-1.0	-53.20	327.00	5.38	-47.82
O=C([O-])C(NS(=O)(=O)C1CCOC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635879	0	33	-1.0	-41.96	313.15	2.92	-39.04
C=CCCS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635880	0	32	-1.0	-41.11	312.37	4.86	-36.25
CC(C)CC(C)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635881	0	40	-1.0	-41.85	358.87	6.48	-35.37
N#CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)S1	REAL300017635882	0	30	-1.0	-40.62	329.22	5.44	-35.18
COC1=CN=CC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1	REAL300017635883	0	35	-1.0	-51.74	342.67	3.30	-48.44
COCC(C)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635884	0	35	-1.0	-51.72	334.42	3.46	-48.26
O=C([O-])C(NS(=O)(=O)CCCF)C1=CC=C(F)C(Cl)=C1F	REAL300017635885	0	31	-1.0	-53.98	309.91	4.45	-49.53
COC1=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)SC=C1	REAL300017635886	0	33	-1.0	-57.39	339.07	4.91	-52.48
O=C([O-])C(NS(=O)(=O)CC1CCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635887	0	35	-1.0	-41.36	326.30	5.61	-35.75
O=C([O-])C(NS(=O)(=O)CCCC(F)(F)F)C1=CC=C(F)C(Cl)=C1F	REAL300017635888	0	34	-1.0	-54.54	342.95	5.48	-49.06
O=C([O-])C(NS(=O)(=O)NC1CC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635889	0	31	-1.0	-50.61	310.05	2.97	-47.64
CC1=C(C)SC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1	REAL300017635890	0	35	-1.0	-45.98	351.94	6.30	-39.68
CC1=CC=CC(F)=C1S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635891	0	35	-1.0	-52.87	332.65	6.63	-46.24
CC1=NC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)S1	REAL300017635892	0	31	-1.0	-51.12	327.75	3.69	-47.43
CCC1=NC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)S1	REAL300017635893	0	34	-1.0	-50.65	349.23	4.44	-46.21
O=C([O-])C(NS(=O)(=O)C1=CN=CC(Cl)=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635894	0	31	-1.0	-48.67	329.84	4.53	-44.14
CC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1F	REAL300017635895	0	35	-1.0	-49.15	330.87	6.20	-42.95
CC1=CC(F)=CC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1	REAL300017635896	0	35	-1.0	-44.98	346.45	6.67	-38.31
O=C([O-])C(NS(=O)(=O)CCC1CC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635897	0	35	-1.0	-52.84	334.94	5.88	-46.96
COCCOCCS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635898	0	39	-1.0	-46.14	367.21	2.81	-43.33
O=C([O-])C(NS(=O)(=O)C1=CSC=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635899	0	29	-1.0	-50.30	309.40	4.77	-45.53
O=C([O-])C(NS(=O)(=O)C1=COC=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635900	0	29	-1.0	-50.80	301.35	3.75	-47.05
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)N(C)N=C1	REAL300017635901	0	35	-1.0	-43.91	332.06	4.34	-39.57
N#CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)O1	REAL300017635902	0	30	-1.0	-44.41	320.64	4.44	-39.97
N#CC1=CC=C(S(=O)(=O)[N-]C(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)O1	REAL300017635902	1	29	-2.0	-121.02	317.65	4.81	-116.21
O=C([O-])C(NS(=O)(=O)CCCCF)C1=CC=C(F)C(Cl)=C1F	REAL300017635903	0	34	-1.0	-53.67	331.65	5.20	-48.47
CC1=NN(C)C=C1S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635904	0	35	-1.0	-51.35	342.98	4.28	-47.07
COC(=O)C(C)(C)CS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635905	0	40	-1.0	-47.05	363.13	5.75	-41.30
CC1=CC=C(CS(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C=C1	REAL300017635906	0	38	-1.0	-55.08	363.37	7.20	-47.88
N#CC1=CN=CC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1	REAL300017635907	0	32	-1.0	-48.97	333.94	4.43	-44.54
O=C([O-])C(NS(=O)(=O)CC12CCC(CC1)C2)C1=CC=C(F)C(Cl)=C1F	REAL300017635908	0	42	-1.0	-43.21	365.89	7.28	-35.93
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C=NN1C	REAL300017635909	0	35	-1.0	-46.74	340.23	4.13	-42.61
CCN(C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F)C(C)C	REAL300017635910	0	38	-1.0	-57.66	329.77	8.35	-49.31
O=C([O-])C(NC(=O)N1CCOCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635911	0	34	-1.0	-55.54	307.47	5.66	-49.88
CC(C)(CCS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F)C1CC1	REAL300017635912	0	44	-1.0	-42.36	381.83	7.31	-35.05
CC(F)(F)CCCS(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635913	0	37	-1.0	-56.65	357.67	5.97	-50.68
O=C([O-])C(NS(=O)(=O)CC1(F)CC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635914	0	32	-1.0	-43.53	318.32	5.18	-38.35
O=C([O-])C(NC(=O)OC1CCCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635915	0	35	-1.0	-51.50	319.95	7.50	-44.00
O=C([O-])C(NC(=O)OCC(F)(F)F)C1=CC=C(F)C(Cl)=C1F	REAL300017635916	0	28	-1.0	-47.02	295.44	5.94	-41.08
O=C([O-])C(NC(=O)OC1CCCCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635917	0	38	-1.0	-51.94	337.74	8.13	-43.81
O=C([O-])C(NC(=O)OCC1CCCO1)C1=CC=C(F)C(Cl)=C1F	REAL300017635918	0	36	-1.0	-52.38	332.93	5.91	-46.47
O=C([O-])C(NC(=O)OC1CCOCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635919	0	36	-1.0	-50.73	328.43	5.81	-44.92
CC(C)CC(C)OC(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635920	0	40	-1.0	-52.41	355.57	8.26	-44.15
O=C([O-])C(NC(=O)OCC1CC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635921	0	32	-1.0	-50.14	307.54	7.06	-43.08
O=C([O-])C(NC(=O)OC1CCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635922	0	32	-1.0	-51.84	302.26	6.86	-44.98
O=C([O-])C(NC(=O)OCC1CCCCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635923	0	41	-1.0	-50.24	359.09	8.85	-41.39
O=C([O-])C(NC(=O)OC1CCOC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635924	0	33	-1.0	-50.62	310.65	4.89	-45.73
O=C([O-])C(NC(=O)OCCCF)C1=CC=C(F)C(Cl)=C1F	REAL300017635925	0	31	-1.0	-50.14	303.94	6.43	-43.71
O=C([O-])C(NS(=O)(=O)CC1(F)CCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635926	0	35	-1.0	-54.12	335.24	5.69	-48.43
CC1=CSC(C)=C1S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635927	0	35	-1.0	-49.34	340.40	6.46	-42.88
CCN1N=NC=C1S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635928	0	34	-1.0	-46.20	324.46	2.91	-43.29
O=C([O-])C(NS(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635929	0	41	-1.0	-52.27	362.55	5.75	-46.52
O=C([O-])C(NC(=O)CC1=CC=CC=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635930	0	34	-1.0	-55.84	323.22	8.92	-46.92
CC1(C)CCCN(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C1	REAL300017635931	0	43	-1.0	-51.34	372.39	6.22	-45.12
O=C([O-])C(NS(=O)(=O)N1C[C@@H]2CC[C@@H]2C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635932	0	38	-1.0	-51.63	344.75	5.21	-46.42
CC1=CC=CC(C)=C1S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635933	0	38	-1.0	-53.08	348.90	7.60	-45.48
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)N=CN1	REAL300017635934	0	32	-1.0	-51.60	315.84	3.95	-47.65
O=C([O-])C(NS(=O)(=O)C1=CC=C(CF)C=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635935	0	35	-1.0	-44.41	346.96	6.74	-37.67
CC1=NN(C)C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1	REAL300017635936	0	35	-1.0	-49.80	341.00	4.09	-45.71
CC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1C	REAL300017635937	0	38	-1.0	-44.62	349.81	7.36	-37.26
CN(C1CCC1)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635938	0	37	-1.0	-42.17	338.82	5.01	-37.16
COC1=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C=CS1	REAL300017635939	0	33	-1.0	-42.61	327.68	4.47	-38.14
CN(C(C)(C)C)S(=O)(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635940	0	39	-1.0	-51.88	334.82	4.78	-47.10
CCC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)O1	REAL300017635941	0	35	-1.0	-48.26	345.06	5.52	-42.74
CCC(C)OC(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635942	0	34	-1.0	-51.47	316.64	7.06	-44.41
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)S1	REAL300017635943	0	33	-1.0	-44.37	342.77	4.36	-40.01
O=C([O-])C(NS(=O)(=O)C1=CN(CCF)N=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635944	0	35	-1.0	-54.45	351.81	4.52	-49.93
O=C([O-])C(NS(=O)(=O)C1=CC=CC=C1CF)C1=CC=C(F)C(Cl)=C1F	REAL300017635945	0	35	-1.0	-53.80	339.58	7.00	-46.80
CC1=CN=CC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1	REAL300017635946	0	34	-1.0	-53.56	334.77	4.64	-48.92
O=C([O-])C(NS(=O)(=O)C1=CC=C(Cl)O1)C1=CC=C(F)C(Cl)=C1F	REAL300017635947	0	29	-1.0	-45.85	318.72	4.53	-41.32
O=C([O-])C(NC(=O)N1C[C@@H]2CCCC[C@@H]2C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635948	0	43	-1.0	-58.19	362.73	9.43	-48.76
COC1CN(C(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C1	REAL300017635949	0	34	-1.0	-57.72	320.46	5.23	-52.49
CCN(C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F)C1=CC=CC=C1	REAL300017635950	0	39	-1.0	-57.12	354.99	10.32	-46.80
O=C([O-])C(NC(=O)N1CCOC1=O)C1=CC=C(F)C(Cl)=C1F	REAL300017635951	0	30	-1.0	-66.21	292.78	6.48	-59.73
CN(C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F)C1=CC=CC=C1	REAL300017635952	0	36	-1.0	-59.47	335.09	9.46	-50.01
O=C([O-])C(NC(=O)N1CC2CC1C2)C1=CC=C(F)C(Cl)=C1F	REAL300017635953	0	34	-1.0	-59.52	310.10	7.72	-51.80
O=C([O-])C(NS(=O)(=O)N1CC2CC1C2)C1=CC=C(F)C(Cl)=C1F	REAL300017635954	0	35	-1.0	-52.94	331.00	4.81	-48.13
O=C([O-])C(NC(=O)N1CCCC1=O)C1=CC=C(F)C(Cl)=C1F	REAL300017635955	0	32	-1.0	-68.52	301.92	7.79	-60.73
CC1=COC(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)=C1	REAL300017635956	0	32	-1.0	-53.70	323.81	4.56	-49.14
O=C([O-])C(NC(=O)N1CCCC2=CC=CC=C21)C1=CC=C(F)C(Cl)=C1F	REAL300017635957	0	40	-1.0	-60.27	349.77	10.41	-49.86
O=C([O-])C(NC(=O)N1CCC2=CC=CC=C2C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635958	0	40	-1.0	-55.31	355.07	10.15	-45.16
CCN(CC)C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635959	0	35	-1.0	-57.80	318.95	7.95	-49.85
CCN(C)C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635960	0	32	-1.0	-57.18	297.14	6.95	-50.23
O=C([O-])C(NC(=O)N1CCC(F)(F)CC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635961	0	36	-1.0	-53.14	327.74	8.13	-45.01
CC1CCN(C(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)CC1	REAL300017635962	0	39	-1.0	-56.77	337.26	8.63	-48.14
CC1CCCC(C)N1C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635963	0	42	-1.0	-57.02	346.63	9.21	-47.81
CCCCN(C)C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635964	0	38	-1.0	-56.94	339.90	8.58	-48.36
CC1CCCN(C(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C1	REAL300017635965	0	39	-1.0	-57.05	337.00	8.67	-48.38
CC1CCCCN1C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635966	0	39	-1.0	-56.11	330.86	8.61	-47.50
O=C([O-])C(NC(=O)N1CC2=CC=CC=C2C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635967	0	37	-1.0	-56.69	341.56	9.19	-47.50
CN(CC1=CC=CC=C1)C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635968	0	39	-1.0	-58.95	356.14	9.96	-48.99
COC(=O)C1CCN(C(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)CC1	REAL300017635969	0	42	-1.0	-60.24	370.75	8.71	-51.53
O=C([O-])C(NC(=O)N1CCSCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635970	0	34	-1.0	-54.36	316.70	7.86	-46.50
CC(C)N(C)C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635971	0	35	-1.0	-57.37	312.49	7.48	-49.89
CN(C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F)C1CCCC1	REAL300017635972	0	39	-1.0	-57.24	335.92	8.76	-48.48
CCCN(C)C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635973	0	35	-1.0	-57.81	317.80	7.73	-50.08
CC(C)CN(C)C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635974	0	38	-1.0	-56.45	332.81	8.10	-48.35
O=C([O-])C(NC(=O)N1CCS(=O)(=O)CC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635975	0	36	-1.0	-59.00	335.42	4.18	-54.82
CN(C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F)C1CCOCC1	REAL300017635976	0	40	-1.0	-56.48	345.42	7.01	-49.47
CN(C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F)C1CCS(=O)(=O)C1	REAL300017635977	0	39	-1.0	-63.55	355.47	4.69	-58.86
CN(CC(F)(F)F)C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635978	0	32	-1.0	-55.38	312.75	7.25	-48.13
CN(C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F)C1=CC=C(F)C=C1	REAL300017635979	0	36	-1.0	-56.65	341.27	9.59	-47.06
CCC(C)(C)N(C)C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635980	0	41	-1.0	-57.06	339.86	8.28	-48.78
CC1(C)CCCN(C(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C1	REAL300017635981	0	42	-1.0	-57.28	352.05	9.35	-47.93
COC(=O)[C@@H]1CCCN1C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635982	0	39	-1.0	-67.74	355.58	8.05	-59.69
C[C@@H]1CN(C(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C[C@H](C)O1	REAL300017635983	0	40	-1.0	-56.48	350.10	7.06	-49.42
O=C([O-])C(NC(=O)N1CCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635984	0	30	-1.0	-59.12	286.97	6.26	-52.86
CN(C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F)C1CC1	REAL300017635985	0	33	-1.0	-57.06	303.19	7.48	-49.58
O=C([O-])C(NC(=O)N1CCC=C(Cl)C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635986	0	34	-1.0	-54.19	325.00	8.48	-45.71
O=C([O-])C(NC(=O)N1CC2CC2C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635987	0	34	-1.0	-57.03	311.80	7.96	-49.07
O=C([O-])C(NC(=O)N1C[C@@H]2CCC[C@@H]2C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635988	0	40	-1.0	-57.20	342.90	8.78	-48.42
CN(C(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F)C1CCC1	REAL300017635989	0	36	-1.0	-57.58	318.69	7.92	-49.66
O=C([O-])C(NC(=O)N1C[C@@H]2CC[C@@H]2C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635990	0	37	-1.0	-59.09	326.85	8.33	-50.76
COC(=O)C1CN(C(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)CCO1	REAL300017635991	0	40	-1.0	-56.37	362.93	7.11	-49.26
O=C([O-])C(NC(=O)OCC(F)F)C1=CC=C(F)C(Cl)=C1F	REAL300017635992	0	28	-1.0	-51.82	288.88	5.79	-46.03
CCCCCOC(=O)NC(C(=O)[O-])C1=CC=C(F)C(Cl)=C1F	REAL300017635993	0	37	-1.0	-50.00	339.52	7.89	-42.11
O=C([O-])C(NC(=O)OCC1=CC=CN=C1)C1=CC=C(F)C(Cl)=C1F	REAL300017635994	0	34	-1.0	-51.92	330.61	6.75	-45.17
CC(=O)OC1CCN(C(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)CC1	REAL300017635995	0	42	-1.0	-58.36	372.16	8.88	-49.48
CO[C@H]1CCN(C(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)C1	REAL300017635996	0	37	-1.0	-58.09	335.25	6.13	-51.96
N#CC1=C(S(=O)(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)OC=C1	REAL300017635997	0	30	-1.0	-52.96	321.31	4.35	-48.61
N#CC1=C(S(=O)(=O)[N-]C(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)OC=C1	REAL300017635997	1	29	-2.0	-129.28	315.56	4.75	-124.53
O=C([O-])C(NC(=O)N1CCCCC1)C1=CC=C(F)C(Cl)=C1F	REAL300017635998	0	36	-1.0	-57.30	316.16	8.09	-49.21
CC1(C)CCN(C(=O)NC(C(=O)[O-])C2=CC=C(F)C(Cl)=C2F)CC1	REAL300017635999	0	42	-1.0	-57.30	350.69	8.89	-48.41
O=C([O-])C(NC(=O)N1CCC(F)(F)C1)C1=CC=C(F)C(Cl)=C1F	REAL300017636000	0	33	-1.0	-56.84	314.95	7.26	-49.58
CC1=CC=C(CS(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1F	REAL300017643217	0	38	-1.0	-55.06	331.93	5.53	-49.53
N#CCC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643218	0	36	-1.0	-57.37	323.70	5.27	-52.10
COC(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC(F)=C1F	REAL300017643219	0	38	-1.0	-54.56	347.93	4.86	-49.70
O=C([O-])C1CC(CNS(=O)(=O)C2=CC3=C4C(=C2)CC(=O)N4CCC3)C1	REAL300017643220	0	44	-1.0	-54.31	365.83	5.52	-48.79
O=C([O-])C1CC(CNS(=O)(=O)N2CCC3(CCCCC3)CC2)C1	REAL300017643221	0	50	-1.0	-52.21	370.80	5.84	-46.37
CC1=NC2=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=CC=C2C=C1	REAL300017643222	0	40	-1.0	-56.93	334.12	5.75	-51.18
O=C([O-])C1CC(CNS(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])C1	REAL300017643223	0	40	-1.0	-62.87	347.10	6.01	-56.86
O=C([O-])C1CC(CNS(=O)(=O)C2=CN(C3CCOCC3)N=C2)C1	REAL300017643224	0	43	-1.0	-52.45	358.61	2.64	-49.81
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643225	0	46	-1.0	-54.12	393.76	5.16	-48.96
CCCN1C=NC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643226	0	38	-1.0	-54.76	328.77	4.84	-49.92
N#CC1=CC(F)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1Br	REAL300017643227	0	33	-1.0	-49.22	320.14	4.75	-44.47
N#CC1=CC(F)=C(S(=O)(=O)[N-]CC2CC(C(=O)[O-])C2)C=C1Br	REAL300017643227	1	32	-2.0	-98.57	325.20	4.67	-93.90
N#CC1=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=CS1	REAL300017643228	0	30	-1.0	-51.68	281.67	2.96	-48.72
O=C([O-])C1CC(CNS(=O)(=O)CC2CCC(F)CC2)C1	REAL300017643229	0	41	-1.0	-55.08	329.78	5.28	-49.80
CC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1Cl	REAL300017643230	0	35	-1.0	-49.61	316.91	5.20	-44.41
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C3CCC(=O)C3=C2)C1	REAL300017643231	0	38	-1.0	-56.19	329.57	5.08	-51.11
CC1=CSC(C2=CC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=C2)=N1	REAL300017643232	0	41	-1.0	-52.22	367.69	5.57	-46.65
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1F	REAL300017643233	0	38	-1.0	-56.50	350.27	5.01	-51.49
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-]CC2CC(C(=O)[O-])C2)=C1F	REAL300017643233	1	37	-2.0	-110.23	354.36	4.89	-105.34
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643234	0	41	-1.0	-53.72	354.68	5.13	-48.59
CC1=C(Br)C=CC=C1CS(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643235	0	38	-1.0	-53.51	339.10	5.89	-47.62
O=C([O-])C1CC(CNS(=O)(=O)CC2=CC(F)=CC=C2Cl)C1	REAL300017643236	0	35	-1.0	-52.43	325.09	5.32	-47.11
O=C([O-])C1CC(CNS(=O)(=O)C2=CC(Cl)=CC(Br)=C2)C1	REAL300017643237	0	32	-1.0	-48.42	319.48	5.23	-43.19
CC1=CC(C(N)=O)=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643238	0	39	-1.0	-59.33	338.24	1.56	-57.77
CCCCCCCCOC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643239	0	57	-1.0	-50.77	461.79	9.03	-41.74
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643240	0	47	-1.0	-55.38	391.32	6.44	-48.94
CCC1CCN(S(=O)(=O)NCC2CC(C(=O)[O-])C2)CC1	REAL300017643241	0	43	-1.0	-49.54	336.71	4.44	-45.10
O=C([O-])C1CC(CNS(=O)(=O)CCC2=CC=C(F)C=C2)C1	REAL300017643242	0	38	-1.0	-53.69	333.12	5.68	-48.01
O=C([O-])C1CC(CNS(=O)(=O)CCC2=CC=CC=C2F)C1	REAL300017643243	0	38	-1.0	-57.02	333.14	5.66	-51.36
O=C([O-])C1CC(CNS(=O)(=O)CCC2=CC=CC=C2Cl)C1	REAL300017643244	0	38	-1.0	-56.01	340.26	5.99	-50.02
COC1=CC(F)=C(Br)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643245	0	36	-1.0	-50.65	328.95	4.59	-46.06
COC1=CC2=C(C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1)C(=O)NCCC2	REAL300017643246	0	47	-1.0	-60.16	378.02	3.01	-57.15
CC(=O)N1CCC2=C(C=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)S2)C1	REAL300017643247	0	43	-1.0	-54.99	372.69	4.61	-50.38
CC1=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)SC2=CC=C(C#N)C=C12	REAL300017643248	0	39	-1.0	-51.95	355.18	6.67	-45.28
COC1CCN(S(=O)(=O)NCC2CC(C(=O)[O-])C2)CC1	REAL300017643249	0	41	-1.0	-51.18	330.09	2.19	-48.99
O=C([O-])C1CC(CNS(=O)(=O)CC2=CC(F)=CC=C2Br)C1	REAL300017643250	0	35	-1.0	-52.13	328.32	5.43	-46.70
CCC(C)OC1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643251	0	45	-1.0	-51.16	371.49	5.77	-45.39
CC(CC(F)(F)F)CS(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643252	0	37	-1.0	-57.49	317.54	4.34	-53.15
O=C([O-])C1CC(CNS(=O)(=O)C2=C([N+](=O)[O-])C3=CC=CN=C3C=C2)C1	REAL300017643253	0	39	-1.0	-57.15	347.72	5.90	-51.25
CC1=COC(C2=CC=C(C)C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=C2)=N1	REAL300017643254	0	44	-1.0	-53.17	375.01	3.99	-49.18
COC1=CC(F)=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643255	0	36	-1.0	-51.04	308.32	3.98	-47.06
COC(=O)C1=C(C)C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)O1	REAL300017643256	0	38	-1.0	-51.06	338.89	3.47	-47.59
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]CC2CC(C(=O)[O-])C2)O1	REAL300017643256	1	37	-2.0	-103.66	336.67	3.08	-100.58
CCC1=NC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CN1CC1CC1	REAL300017643257	0	45	-1.0	-55.08	380.15	6.05	-49.03
CC(=O)N1CC2=CC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=C2C1	REAL300017643258	0	43	-1.0	-58.73	364.87	4.57	-54.16
O=C([O-])C1CC(CNS(=O)(=O)C2=CN=C(C3CC3)S2)C1	REAL300017643259	0	35	-1.0	-50.67	321.20	3.60	-47.07
O=C([O-])C1CC(CNS(=O)(=O)C2=CN=C3NC=C(Br)C=C23)C1	REAL300017643260	0	35	-1.0	-58.56	330.91	3.90	-54.66
CCCOC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C(C)C	REAL300017643261	0	51	-1.0	-50.45	412.91	7.15	-43.30
CC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(C)=C1[N+](=O)[O-]	REAL300017643262	0	40	-1.0	-53.41	344.63	6.56	-46.85
CN1N=CC(C2CC2)=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643263	0	39	-1.0	-50.26	327.42	3.90	-46.36
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=NN2CCC2=CC=CC=C2)C1	REAL300017643264	0	45	-1.0	-51.38	385.07	6.25	-45.13
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C(F)=C2)C1	REAL300017643265	0	46	-1.0	-54.40	398.93	7.45	-46.95
COC(CS(=O)(=O)NCC1CC(C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300017643266	0	42	-1.0	-54.23	363.26	5.22	-49.01
O=C([O-])C1CC(CNS(=O)(=O)C2=CC3=C4C(=C2)CCN4C(=O)CC3)C1	REAL300017643267	0	44	-1.0	-54.94	365.52	5.53	-49.41
COC(=O)NC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1Cl	REAL300017643268	0	40	-1.0	-52.03	363.35	2.99	-49.04
COC(=O)C1=CC=CC2=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=CC=C12	REAL300017643269	0	44	-1.0	-52.64	372.53	6.96	-45.68
COC(=O)NC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C	REAL300017643270	0	43	-1.0	-55.36	366.18	3.19	-52.17
O=C([O-])C1CC(CNS(=O)(=O)CC2(C(F)F)CCCC2)C1	REAL300017643271	0	41	-1.0	-51.88	324.31	5.39	-46.49
CCOC1(CS(=O)(=O)NCC2CC(C(=O)[O-])C2)CCOCC1	REAL300017643272	0	46	-1.0	-53.84	359.03	2.85	-50.99
CCOC(CS(=O)(=O)NCC1CC(C(=O)[O-])C1)C1CC1	REAL300017643273	0	42	-1.0	-52.67	345.51	4.39	-48.28
COC(=O)C1=CC(F)=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1F	REAL300017643274	0	38	-1.0	-56.59	339.95	4.55	-52.04
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-]CC2CC(C(=O)[O-])C2)=C1F	REAL300017643274	1	37	-2.0	-109.58	344.03	4.45	-105.13
CC(=O)N1CCC2=CC(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=C(Cl)C=C21	REAL300017643275	0	43	-1.0	-58.65	363.70	5.28	-53.37
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643276	0	35	-1.0	-49.32	322.05	2.75	-46.57
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC(SC3=CC=CC=C3)=C2)C1	REAL300017643277	0	43	-1.0	-51.82	382.08	8.20	-43.62
CC1=CC(Br)=C(F)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643278	0	35	-1.0	-48.08	324.02	5.54	-42.54
CC1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1Br	REAL300017643279	0	35	-1.0	-52.10	316.11	5.41	-46.69
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643280	0	38	-1.0	-57.24	340.30	5.30	-51.94
O=C([O-])C1CC(CNS(=O)(=O)C2=CN(C3CCOC3)N=C2)C1	REAL300017643281	0	40	-1.0	-52.05	339.49	1.85	-50.20
COC1=CC(Br)=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643282	0	36	-1.0	-50.44	332.25	4.02	-46.42
COC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017643283	0	38	-1.0	-53.06	336.99	4.84	-48.22
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643284	0	38	-1.0	-49.50	336.08	5.91	-43.59
COCCN1C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=N1	REAL300017643285	0	39	-1.0	-52.90	341.20	1.71	-51.19
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643286	0	45	-1.0	-51.92	370.34	5.52	-46.40
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(OCC(F)F)C=C2)C1	REAL300017643287	0	39	-1.0	-55.90	345.81	4.64	-51.26
CCCCCCCCN1N=C(C)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1C	REAL300017643288	0	59	-1.0	-52.72	466.47	8.56	-44.16
O=C([O-])C1CC(CNS(=O)(=O)CCC2=CC=C([N+](=O)[O-])C=C2)C1	REAL300017643289	0	40	-1.0	-57.59	354.93	6.28	-51.31
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(F)C(Br)=C2)C1	REAL300017643290	0	32	-1.0	-52.27	309.32	4.79	-47.48
O=C([O-])C1CC(CNS(=O)(=O)CC2=CC=C(F)C=C2F)C1	REAL300017643291	0	35	-1.0	-53.32	316.94	4.90	-48.42
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C3CCS(=O)(=O)C3=C2)C1	REAL300017643292	0	39	-1.0	-65.58	346.10	1.96	-63.62
CCN1C(=O)OC2=CC(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=CC=C21	REAL300017643293	0	41	-1.0	-57.09	357.38	5.06	-52.03
CC1=C(Br)C=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643294	0	35	-1.0	-49.76	314.90	5.39	-44.37
COCC1=CC=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643295	0	39	-1.0	-50.43	327.98	4.22	-46.21
COC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1Br	REAL300017643296	0	36	-1.0	-50.35	331.38	4.07	-46.28
CS(=O)(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C(Cl)S1	REAL300017643297	0	35	-1.0	-56.18	339.68	0.79	-55.39
O=C([O-])C1CC(CNS(=O)(=O)C2=CN(CC(F)(F)F)N=C2)C1	REAL300017643298	0	35	-1.0	-55.43	325.43	3.16	-52.27
CC1(C)CC2=CC(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=CC=C2O1	REAL300017643299	0	43	-1.0	-51.69	358.89	5.33	-46.36
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1F	REAL300017643300	0	40	-1.0	-55.84	360.41	0.87	-54.97
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1F	REAL300017643301	0	43	-1.0	-54.84	381.88	1.76	-53.08
CCC(=O)NCC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1OC	REAL300017643302	0	49	-1.0	-56.32	412.37	3.26	-53.06
CCC1=CC=C(CS(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643303	0	41	-1.0	-56.12	348.96	6.28	-49.84
COC1=CC=C(Br)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643304	0	36	-1.0	-51.84	327.39	4.14	-47.70
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(OCC3CCOC3)C(F)=C2)C1	REAL300017643305	0	47	-1.0	-55.00	396.07	4.56	-50.44
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643306	0	41	-1.0	-59.09	364.48	2.54	-56.55
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C3N=C(Cl)SC3=C2)C1	REAL300017643307	0	34	-1.0	-50.46	329.73	4.00	-46.46
CC(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1Br	REAL300017643308	0	37	-1.0	-52.48	340.52	5.21	-47.27
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643309	0	37	-1.0	-57.10	324.29	4.57	-52.53
N#CC1=CC(Br)=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643310	0	33	-1.0	-50.89	323.58	5.10	-45.79
CCOC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1Br	REAL300017643311	0	39	-1.0	-50.85	353.23	4.99	-45.86
O=C([O-])C1CC(CNS(=O)(=O)CCNC(=O)OCC2=CC=CC=C2)C1	REAL300017643312	0	46	-1.0	-61.29	399.57	3.55	-57.74
O=C([O-])C1CC(CNS(=O)(=O)CC2=C(F)C=CC=C2F)C1	REAL300017643313	0	35	-1.0	-57.58	316.70	4.90	-52.68
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643314	0	45	-1.0	-51.23	392.39	5.70	-45.53
CC1(C)CN(S(=O)(=O)NCC2CC(C(=O)[O-])C2)CCO1	REAL300017643315	0	41	-1.0	-49.93	327.63	2.30	-47.63
COC1=C(C)C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C	REAL300017643316	0	42	-1.0	-51.05	355.04	4.98	-46.07
CC(C)CCOC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643317	0	48	-1.0	-50.86	393.37	6.42	-44.44
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(OC3CCCC3)C=C2)C1	REAL300017643318	0	46	-1.0	-50.88	376.10	6.32	-44.56
CC(C)COC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643319	0	45	-1.0	-50.94	374.41	5.82	-45.12
CCCOC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643320	0	42	-1.0	-51.03	354.30	5.12	-45.91
COC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1Cl	REAL300017643321	0	36	-1.0	-52.43	326.97	3.95	-48.48
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(OC(F)F)C(Cl)=C2)C1	REAL300017643322	0	36	-1.0	-54.27	337.59	4.25	-50.02
COC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C	REAL300017643323	0	39	-1.0	-51.63	331.03	4.14	-47.49
CC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1OC(C)C	REAL300017643324	0	45	-1.0	-51.21	370.80	5.69	-45.52
COC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(C)=C1	REAL300017643325	0	39	-1.0	-50.83	325.65	4.29	-46.54
COCCOC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643326	0	43	-1.0	-53.48	366.43	3.59	-49.89
COCCOC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C	REAL300017643327	0	46	-1.0	-53.38	386.50	4.33	-49.05
O=C([O-])C1CC(CNS(=O)(=O)CC2=CC=CC=C2F)C1	REAL300017643328	0	35	-1.0	-55.77	310.52	4.85	-50.92
C=CCNC(=O)C1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643329	0	43	-1.0	-59.94	372.21	3.76	-56.18
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(C(=O)N3CCOCC3)C=C2)C1	REAL300017643330	0	47	-1.0	-55.48	387.57	3.60	-51.88
CN(C)C(=O)C1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643331	0	42	-1.0	-60.86	353.61	3.95	-56.91
CC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(Br)=C1	REAL300017643332	0	35	-1.0	-51.53	319.34	5.49	-46.04
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643333	0	38	-1.0	-57.29	343.82	1.68	-55.61
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643334	0	38	-1.0	-54.25	342.20	6.13	-48.12
N#CC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1Cl	REAL300017643335	0	33	-1.0	-52.36	317.66	4.90	-47.46
CC1=CC(Br)=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643336	0	35	-1.0	-48.41	318.31	5.50	-42.91
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1C	REAL300017643337	0	40	-1.0	-58.65	330.73	6.98	-51.67
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643338	0	38	-1.0	-53.49	337.84	4.81	-48.68
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643339	0	41	-1.0	-57.56	357.72	2.42	-55.14
N#CC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(C(F)(F)F)=C1	REAL300017643340	0	36	-1.0	-53.72	327.05	6.07	-47.65
N#CC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1Cl	REAL300017643341	0	33	-1.0	-51.39	317.69	4.90	-46.49
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643342	0	48	-1.0	-55.63	393.67	5.86	-49.77
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(S(=O)(=O)NC3CC3)C=C2)C1	REAL300017643343	0	44	-1.0	-54.68	390.48	1.95	-52.73
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643344	0	40	-1.0	-56.03	358.07	0.26	-55.77
CC(=O)NCCC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)S1	REAL300017643345	0	42	-1.0	-58.12	377.56	3.02	-55.10
COC(=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)O1	REAL300017643346	0	35	-1.0	-51.26	320.99	2.89	-48.37
COC(=O)C1=CC=C(S(=O)(=O)[N-]CC2CC(C(=O)[O-])C2)O1	REAL300017643346	1	34	-2.0	-102.78	318.77	2.51	-100.27
CC1=NC(C)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)S1	REAL300017643347	0	34	-1.0	-50.62	305.32	2.37	-48.25
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=C(F)C=CC=C2[N+](=O)[O-])C1	REAL300017643348	0	33	-2.0	-120.50	305.25	5.45	-115.05
O=C([O-])C1CC(CNS(=O)(=O)C2=C(F)C=CC=C2[N+](=O)[O-])C1	REAL300017643348	1	34	-1.0	-59.91	306.84	5.80	-54.11
O=C([O-])C1CC(CNS(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)C1	REAL300017643349	0	35	-1.0	-52.99	338.67	5.83	-47.16
CCOC(=O)C1=C(C)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C(C)N1	REAL300017643350	0	45	-1.0	-52.45	377.36	4.77	-47.68
O=C([O-])C1CC(CNS(=O)(=O)C2=C(F)C=CC=C2Br)C1	REAL300017643351	0	32	-1.0	-54.54	299.17	4.95	-49.59
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=C(F)C=CC=C2Br)C1	REAL300017643351	1	31	-2.0	-107.76	299.74	4.69	-103.07
CC1=NC(C2=CC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)S2)=CS1	REAL300017643352	0	38	-1.0	-52.13	360.90	4.65	-47.48
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(OCC3CCCCC3)C=C2)C1	REAL300017643353	0	52	-1.0	-50.94	416.03	7.71	-43.23
O=C([O-])C1CC(CNS(=O)(=O)C2=CC(C(=O)NCC(F)(F)F)=CC=C2)C1	REAL300017643354	0	42	-1.0	-57.89	378.72	3.67	-54.22
COC(=O)C1=CC=C(C)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643355	0	41	-1.0	-53.42	351.75	5.54	-47.88
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(Cl)C=C2[N+](=O)[O-])C1	REAL300017643356	0	34	-1.0	-55.46	315.57	6.11	-49.35
COC1=CC(F)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1OC	REAL300017643357	0	40	-1.0	-51.58	338.41	3.06	-48.52
COC1=CC(C)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1OC	REAL300017643358	0	43	-1.0	-51.76	355.72	4.09	-47.67
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=C(Cl)C=C(Cl)C=C2[N+](=O)[O-])C1	REAL300017643359	0	33	-2.0	-106.76	329.63	6.46	-100.30
O=C([O-])C1CC(CNS(=O)(=O)C2=C(Cl)C=C(Cl)C=C2[N+](=O)[O-])C1	REAL300017643359	1	34	-1.0	-52.57	331.29	6.80	-45.77
CC1=CC2=CC=CN=C2C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643360	0	40	-1.0	-56.45	335.02	5.88	-50.57
O=C([O-])C1CC(CNS(=O)(=O)C2=C(Cl)N=C3C=CC=CN32)C1	REAL300017643361	0	35	-1.0	-54.25	320.97	5.00	-49.25
CN1C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C(N)=O	REAL300017643362	0	37	-1.0	-55.65	323.70	0.24	-55.41
CC1=CC(Cl)=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643363	0	35	-1.0	-48.48	313.75	5.39	-43.09
CCOC(=O)C1CCCN1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643364	0	43	-1.0	-55.36	356.91	4.49	-50.87
CNC(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CN1C	REAL300017643365	0	40	-1.0	-55.85	345.64	1.73	-54.12
COC1=CC(C)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(C)=C1	REAL300017643366	0	42	-1.0	-50.31	337.01	4.89	-45.42
O=C([O-])C1CC(CNS(=O)(=O)C2=C(Cl)C=C3CCC(=O)NC3=C2)C1	REAL300017643367	0	40	-1.0	-54.19	342.88	3.33	-50.86
COC(=O)C1=CC=C(CS(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643368	0	41	-1.0	-59.84	360.88	5.50	-54.34
COC(=O)C1CCN(S(=O)(=O)NCC2CC(C(=O)[O-])C2)CC1	REAL300017643369	0	43	-1.0	-54.92	352.37	3.81	-51.11
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C3NC(=O)CCCC3=C2)C1	REAL300017643370	0	43	-1.0	-54.30	356.92	4.23	-50.07
COC(=O)C1=CC=CC(CS(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643371	0	41	-1.0	-58.08	360.02	5.47	-52.61
CCOC(=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)O1	REAL300017643372	0	38	-1.0	-51.00	342.86	3.81	-47.19
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]CC2CC(C(=O)[O-])C2)O1	REAL300017643372	1	37	-2.0	-103.02	340.64	3.44	-99.58
COC(=O)CCOC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643373	0	45	-1.0	-53.95	388.26	5.17	-48.78
COC1=CC(C)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C	REAL300017643374	0	42	-1.0	-50.66	345.72	5.03	-45.63
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C3COC(=O)C3=C2)C1	REAL300017643375	0	36	-1.0	-62.68	320.68	4.49	-58.19
CCOC(=O)CCCS(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643376	0	40	-1.0	-61.54	344.99	4.33	-57.21
O=C([O-])C1CC(CNS(=O)(=O)C2=C(Cl)C=CC=C2C(F)(F)F)C1	REAL300017643377	0	35	-1.0	-53.40	319.16	6.24	-47.16
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=C(Cl)C=CC=C2C(F)(F)F)C1	REAL300017643377	1	34	-2.0	-109.62	317.69	5.86	-103.76
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(Br)C=C2[N+](=O)[O-])C1	REAL300017643378	0	34	-1.0	-55.24	320.14	6.20	-49.04
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=CC=C(Br)C=C2[N+](=O)[O-])C1	REAL300017643378	1	33	-2.0	-108.37	321.62	5.97	-102.40
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643379	0	37	-1.0	-59.57	316.34	6.47	-53.10
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2Br)C1	REAL300017643380	0	34	-1.0	-50.25	326.14	5.50	-44.75
O=C([O-])C1CC(CNS(=O)(=O)C2=C(Br)C=CS2)C1	REAL300017643381	0	29	-1.0	-50.47	289.60	3.51	-46.96
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=C(Br)C=CS2)C1	REAL300017643381	1	28	-2.0	-104.14	291.54	3.29	-100.85
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC3=C2COC3=O)C1	REAL300017643382	0	36	-1.0	-53.98	319.27	4.45	-49.53
CC1=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C2=CC=CN=C2C=C1	REAL300017643383	0	40	-1.0	-51.72	327.40	5.28	-46.44
O=C([O-])C1CC(CNS(=O)(=O)CC2=CC=C(Cl)N=C2)C1	REAL300017643384	0	34	-1.0	-58.08	317.79	3.47	-54.61
O=C([O-])C1CC(CNS(=O)(=O)C2=C(F)C=C3NC(=O)CCC3=C2)C1	REAL300017643385	0	40	-1.0	-53.67	339.50	3.04	-50.63
O=C([O-])C1CC(CNS(=O)(=O)C2=CC(Br)=CN=C2Cl)C1	REAL300017643386	0	31	-1.0	-48.01	299.66	2.88	-45.13
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=CC(Br)=CN=C2Cl)C1	REAL300017643386	1	30	-2.0	-100.15	308.84	3.03	-97.12
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2F)C1	REAL300017643387	0	34	-1.0	-49.74	307.94	4.52	-45.22
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C([N+](=O)[O-])C(Br)=C2)C1	REAL300017643388	0	34	-1.0	-51.71	325.87	5.22	-46.49
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643389	0	41	-1.0	-56.37	359.05	2.52	-53.85
CCN1C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C([N+](=O)[O-])=N1	REAL300017643390	0	37	-1.0	-60.39	331.46	4.98	-55.41
CCN1C=C(S(=O)(=O)[N-]CC2CC(C(=O)[O-])C2)C([N+](=O)[O-])=N1	REAL300017643390	1	36	-2.0	-114.28	329.55	4.60	-109.68
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC(F)=C2[N+](=O)[O-])C1	REAL300017643391	0	34	-1.0	-60.77	314.62	5.43	-55.34
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=CC=CC(F)=C2[N+](=O)[O-])C1	REAL300017643391	1	33	-2.0	-116.85	312.62	5.12	-111.73
O=C([O-])C1CC(CNS(=O)(=O)C2=CC(F)=CC([N+](=O)[O-])=C2)C1	REAL300017643392	0	34	-1.0	-49.78	316.08	4.83	-44.95
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(OCC(F)(F)F)C=C2)C1	REAL300017643393	0	39	-1.0	-53.23	352.37	4.78	-48.45
O=C([O-])C1CC(CNS(=O)(=O)C2=CC(Br)=CC=C2[N+](=O)[O-])C1	REAL300017643394	0	34	-1.0	-54.88	320.15	6.20	-48.68
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=CC(Br)=CC=C2[N+](=O)[O-])C1	REAL300017643394	1	33	-2.0	-111.76	319.03	5.95	-105.81
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C=C2)C1	REAL300017643395	0	46	-1.0	-52.47	392.71	7.37	-45.10
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(F)=C1	REAL300017643396	0	40	-1.0	-56.00	353.23	0.56	-55.44
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(F)=C1	REAL300017643396	1	39	-2.0	-93.94	349.94	0.66	-93.28
CCC(=O)C1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643397	0	40	-1.0	-59.03	344.54	5.36	-53.67
CCOC(=O)N1CCN(S(=O)(=O)NCC2CC(C(=O)[O-])C2)CC1	REAL300017643398	0	45	-1.0	-55.19	369.27	2.90	-52.29
COC1=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C2=CC=C(Cl)N=C2C=C1	REAL300017643399	0	41	-1.0	-53.63	354.76	5.09	-48.54
O=C([O-])C1CC(CNS(=O)(=O)C2=CN(CC3=CC=CC=C3)N=C2)C1	REAL300017643400	0	42	-1.0	-53.93	367.43	5.66	-48.27
O=C([O-])C1CC(CNS(=O)(=O)C2=CN=C3NC=CC=C23)C1	REAL300017643401	0	35	-1.0	-62.98	309.64	3.29	-59.69
CC(C)CCN(CCC(C)C)S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643402	0	54	-1.0	-52.20	414.53	6.84	-45.36
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643403	0	40	-1.0	-57.25	355.02	0.81	-56.44
O=C([O-])C1CC(CNS(=O)(=O)CC2=CC=CC(F)=C2)C1	REAL300017643404	0	35	-1.0	-54.26	311.61	4.89	-49.37
CS(=O)(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1F	REAL300017643405	0	38	-1.0	-56.99	346.55	1.63	-55.36
CCOC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C2=CC=CC=C12	REAL300017643406	0	45	-1.0	-52.70	372.63	6.73	-45.97
CCOC1=CC=C(C)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643407	0	42	-1.0	-52.91	343.32	5.44	-47.47
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC(N3C=NN=N3)=C2)C1	REAL300017643408	0	37	-1.0	-63.16	329.74	4.28	-58.88
O=C([O-])C1CC(CNS(=O)(=O)C2=CN(C3=CC=CC=C3)N=C2)C1	REAL300017643409	0	39	-1.0	-53.86	342.01	5.21	-48.65
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(Br)C([N+](=O)[O-])=C2)C1	REAL300017643410	0	34	-1.0	-54.07	325.85	5.23	-48.84
N#CC1=C(F)C=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643411	0	33	-1.0	-54.03	292.93	3.88	-50.15
CCOCCOC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643412	0	46	-1.0	-53.42	388.28	4.56	-48.86
CCCCCOC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643413	0	48	-1.0	-50.88	397.30	6.68	-44.20
O=C([O-])C1CC(CNS(=O)(=O)C2=C(Cl)C=CC=C2[N+](=O)[O-])C1	REAL300017643414	0	34	-1.0	-58.52	314.61	6.32	-52.20
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=C(Cl)C=CC=C2[N+](=O)[O-])C1	REAL300017643414	1	33	-2.0	-116.68	312.95	5.96	-110.72
COC(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1F	REAL300017643415	0	38	-1.0	-55.72	341.65	4.80	-50.92
COC(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C(Cl)C=C1Cl	REAL300017643416	0	38	-1.0	-49.25	350.30	5.19	-44.06
COC(=O)C1=CC=C(OC)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643417	0	42	-1.0	-57.47	356.64	4.58	-52.89
COC(=O)CC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)S1	REAL300017643418	0	38	-1.0	-55.12	350.81	4.70	-50.42
COC(=O)C1=CSC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643419	0	35	-1.0	-54.16	329.50	3.76	-50.40
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643420	0	44	-1.0	-53.34	367.86	6.16	-47.18
COC(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1Cl	REAL300017643421	0	38	-1.0	-54.39	349.63	5.16	-49.23
COC(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1C	REAL300017643422	0	41	-1.0	-51.80	352.28	5.28	-46.52
COC(=O)C1=CC=C(F)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643423	0	38	-1.0	-54.35	334.45	4.50	-49.85
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC3=C2CCCC3)C1	REAL300017643424	0	42	-1.0	-50.52	337.10	6.78	-43.74
O=C([O-])C1CC(CNS(=O)(=O)CC2=CC=CC=C2C(F)(F)F)C1	REAL300017643425	0	38	-1.0	-53.45	329.84	5.92	-47.53
O=C([O-])C1CC(CNS(=O)(=O)C2=CN=CC(Br)=C2)C1	REAL300017643426	0	31	-1.0	-49.52	297.78	2.89	-46.63
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(SC(F)(F)F)C=C2)C1	REAL300017643427	0	36	-1.0	-49.51	337.84	5.56	-43.95
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C3COCC3=C2)C1	REAL300017643428	0	37	-1.0	-51.83	317.42	3.39	-48.44
O=C([O-])C1CC(CNS(=O)(=O)C2=CN=C3NC(=O)NC(=O)C3=C2)C1	REAL300017643429	0	37	-1.0	-53.74	332.13	-0.44	-54.18
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=C2S1	REAL300017643430	0	46	-1.0	-51.86	394.45	6.04	-45.82
COC(=O)CC1(CS(=O)(=O)NCC2CC(C(=O)[O-])C2)CC1	REAL300017643431	0	41	-1.0	-53.57	346.59	4.63	-48.94
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643432	0	37	-1.0	-54.86	338.35	4.22	-50.64
CC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C(F)C=C1F	REAL300017643433	0	35	-1.0	-48.82	306.42	4.55	-44.27
COC1=CC(C)=C(Br)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643434	0	39	-1.0	-52.55	341.45	5.12	-47.43
CC(C)N1N=CC2=CC(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=CC=C21	REAL300017643435	0	44	-1.0	-53.23	372.18	5.63	-47.60
CCCCCCN1C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(=O)NC1=O	REAL300017643436	0	50	-1.0	-55.58	412.42	4.68	-50.90
CCCCCCN1C=C(S(=O)(=O)[N-]CC2CC(C(=O)[O-])C2)C(=O)NC1=O	REAL300017643436	1	49	-2.0	-111.58	415.47	4.48	-107.10
CC1=CN(C2=CC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=C2F)N=C1	REAL300017643437	0	42	-1.0	-52.36	365.05	5.96	-46.40
COC(=O)C1=CC(OC)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)S1	REAL300017643438	0	39	-1.0	-56.39	355.89	3.04	-53.35
CCS(=O)(=O)NCCS(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643439	0	39	-1.0	-62.38	346.18	-1.13	-63.51
CC1=CC(F)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1F	REAL300017643440	0	35	-1.0	-49.96	306.42	4.56	-45.40
CC1=CC(Cl)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017643441	0	37	-1.0	-50.97	330.00	5.44	-45.53
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(Br)O2)C1	REAL300017643442	0	29	-1.0	-49.35	285.83	2.82	-46.53
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=CC=C(Br)O2)C1	REAL300017643442	1	28	-2.0	-102.27	283.61	2.44	-99.83
CC1=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)OC2=CC=C(F)C=C12	REAL300017643443	0	38	-1.0	-50.72	337.11	5.19	-45.53
O=C([O-])C1CC(CNS(=O)(=O)C2=C(Cl)SC(Br)=C2)C1	REAL300017643444	0	29	-1.0	-47.09	298.54	3.94	-43.15
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=C(Cl)SC(Br)=C2)C1	REAL300017643444	1	28	-2.0	-99.29	306.71	3.97	-95.32
O=C([O-])C1CC(CNS(=O)(=O)C2=CC3=CC(F)=CC=C3S2)C1	REAL300017643445	0	35	-1.0	-50.29	326.78	5.59	-44.70
O=C([O-])C1CC(CNS(=O)(=O)C2=CC3=CC(Cl)=CC=C3S2)C1	REAL300017643446	0	35	-1.0	-49.94	337.09	6.03	-43.91
CC1=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C2=CC(Cl)=CC=C2S1	REAL300017643447	0	38	-1.0	-52.02	343.22	6.79	-45.23
O=C([O-])C1CC(CNS(=O)(=O)C2=CSC3=CC=C(Cl)C=C23)C1	REAL300017643448	0	35	-1.0	-50.39	324.26	5.49	-44.90
O=C([O-])C1CC(CNS(=O)(=O)C2=C(Cl)C=CC3=CC=CC=C32)C1	REAL300017643449	0	38	-1.0	-53.17	328.06	6.91	-46.26
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC3=CC=C(Cl)C=C32)C1	REAL300017643450	0	38	-1.0	-55.24	339.14	6.96	-48.28
CN1C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C(=O)NCC(F)(F)F	REAL300017643451	0	43	-1.0	-55.02	386.45	3.03	-51.99
CCOC(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CN1C	REAL300017643452	0	42	-1.0	-57.64	364.49	5.12	-52.52
CCOC(=O)C1CC2=CC(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=CC=C2O1	REAL300017643453	0	46	-1.0	-55.34	394.95	6.34	-49.00
CS(=O)(=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1F	REAL300017643454	0	38	-1.0	-56.86	346.56	1.63	-55.23
CS(=O)(=O)CC1=CC=C(Cl)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643455	0	41	-1.0	-58.93	370.22	3.61	-55.32
CN1N=CN=C1COC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643456	0	45	-1.0	-57.97	387.99	5.62	-52.35
CC1=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)SC2=CC=CC(F)=C12	REAL300017643457	0	38	-1.0	-51.98	337.06	5.98	-46.00
O=C([O-])C1CC(CNS(=O)(=O)CCNS(=O)(=O)C2=CC=CC=C2)C1	REAL300017643458	0	43	-1.0	-61.77	382.32	1.19	-60.58
N#CC1=CC(F)=C(S(=O)(=O)[N-]CC2CC(C(=O)[O-])C2)C(F)=C1	REAL300017643459	0	32	-2.0	-104.17	308.52	4.39	-99.78
N#CC1=CC(F)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(F)=C1	REAL300017643459	1	33	-1.0	-51.70	310.75	4.77	-46.93
CC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1N(C)C	REAL300017643460	0	43	-1.0	-51.09	356.35	4.76	-46.33
CN1C(Cl)=NC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643461	0	32	-1.0	-49.91	296.41	3.04	-46.87
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643462	0	37	-1.0	-50.34	337.70	5.92	-44.42
CSC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1Cl	REAL300017643463	0	36	-1.0	-51.97	336.66	5.57	-46.40
CN1C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)N=C1Cl	REAL300017643464	0	32	-1.0	-57.43	301.63	2.91	-54.52
N#CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643465	0	35	-1.0	-58.39	311.59	4.25	-54.14
O=C([O-])C1CC(CNS(=O)(=O)CCC(=O)OCC2=CC=CC=C2)C1	REAL300017643466	0	44	-1.0	-56.91	383.39	6.62	-50.29
CN(C)C1=CC=C(Br)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643467	0	40	-1.0	-52.01	349.11	5.24	-46.77
CC1=NN2C=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=NC2=C1Cl	REAL300017643468	0	37	-1.0	-53.59	340.78	3.95	-49.64
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643469	0	38	-1.0	-53.85	342.21	6.11	-47.74
CCC1=NN(C)C(CC)=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643470	0	44	-1.0	-52.87	359.59	4.60	-48.27
CCC1=NOC2=NC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=C12	REAL300017643471	0	39	-1.0	-53.57	342.68	1.81	-51.76
CC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC([N+](=O)[O-])=C1F	REAL300017643472	0	37	-1.0	-53.96	334.50	5.42	-48.54
O=C([O-])C1CC(CNS(=O)(=O)C2=CC3=CC=C(Br)C=C3C=C2)C1	REAL300017643473	0	38	-1.0	-50.85	348.65	6.98	-43.87
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643474	0	38	-1.0	-53.99	331.89	5.68	-48.31
O=C([O-])C1CC(CNS(=O)(=O)C2=CN=C3NC=CC(Cl)=C23)C1	REAL300017643475	0	35	-1.0	-63.89	318.71	3.95	-59.94
O=C([O-])C1CC(CNS(=O)(=O)CC2=CC=C(Cl)C=C2Br)C1	REAL300017643476	0	35	-1.0	-51.59	338.66	5.87	-45.72
NC(=O)COC1=CC=C(Cl)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643477	0	40	-1.0	-61.23	353.34	2.22	-59.01
O=C([O-])C1CC(CNS(=O)(=O)C2=CN=C(Cl)C=C2Cl)C1	REAL300017643478	0	31	-1.0	-47.70	295.41	2.79	-44.91
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=CN=C(Cl)C=C2Cl)C1	REAL300017643478	1	30	-2.0	-97.07	304.66	2.90	-94.17
COC(=O)C1CCCCC1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643479	0	44	-1.0	-55.57	353.31	5.74	-49.83
COC(=O)C1(C2=CC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=C2)CC1	REAL300017643480	0	45	-1.0	-53.73	379.78	6.72	-47.01
O=C([O-])C1CC(CNS(=O)(=O)C2=CN3CCCCC3=N2)C1	REAL300017643481	0	39	-1.0	-55.63	327.23	4.12	-51.51
N#CC1=CC(Cl)=CC=C1CS(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643482	0	36	-1.0	-54.48	340.32	5.55	-48.93
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(OCC(F)(F)F)N=C2)C1	REAL300017643483	0	38	-1.0	-50.92	350.07	2.17	-48.75
COC1=CC(Br)=C(F)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643484	0	36	-1.0	-50.78	328.95	4.59	-46.19
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC=C2CN2C=NC=N2)C1	REAL300017643485	0	41	-1.0	-57.70	348.13	7.86	-49.84
CCC1=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C(C(=O)OC)O1	REAL300017643486	0	41	-1.0	-50.94	360.63	4.43	-46.51
O=C([O-])C1CC(CNS(=O)(=O)C2CCCN(C(=O)C3=CC=CC=C3)C2)C1	REAL300017643487	0	49	-1.0	-60.12	398.57	6.01	-54.11
COC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(C)=C1F	REAL300017643488	0	39	-1.0	-52.18	330.64	4.33	-47.85
O=C([O-])C1CC(CNS(=O)(=O)C2CCCN(C(=O)C3CCCC3)C2)C1	REAL300017643489	0	52	-1.0	-54.26	405.11	5.88	-48.38
O=C([O-])C1CC(CNS(=O)(=O)C2CN(C(=O)C3CCCC3)C2)C1	REAL300017643490	0	46	-1.0	-59.16	373.59	4.30	-54.86
O=C([O-])C1CC(CNS(=O)(=O)C2CN(C(=O)C3=CC=CC(Cl)=C3)C2)C1	REAL300017643491	0	43	-1.0	-60.17	379.29	4.83	-55.34
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643492	0	40	-1.0	-53.86	353.68	6.27	-47.59
N#CC1(CS(=O)(=O)NCC2CC(C(=O)[O-])C2)CCCCC1	REAL300017643493	0	42	-1.0	-58.73	336.46	5.00	-53.73
CC1(CS(=O)(=O)NCC2CC(C(=O)[O-])C2)CCCCC1	REAL300017643494	0	44	-1.0	-51.61	331.29	5.62	-45.99
O=C([O-])C1CC(CNS(=O)(=O)C2=CC3=CC=CC=C3OCC2)C1	REAL300017643495	0	41	-1.0	-53.57	343.43	5.58	-47.99
O=C([O-])C1CC(CNS(=O)(=O)C2=CN(CC(F)F)N=C2)C1	REAL300017643496	0	35	-1.0	-53.61	320.52	2.95	-50.66
COC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1F	REAL300017643497	0	36	-1.0	-50.96	317.19	3.47	-47.49
COCCOC1=CC=C(F)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643498	0	43	-1.0	-54.50	371.68	4.17	-50.33
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643499	0	46	-1.0	-53.08	389.64	5.39	-47.69
CC(C)C1=CC=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643500	0	41	-1.0	-50.66	335.40	6.19	-44.47
O=C([O-])C1CC(CNS(=O)(=O)C2=CC(Cl)=CC=C2OCC2CCC2)C1	REAL300017643501	0	46	-1.0	-51.88	386.84	7.42	-44.46
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=CC=C2O1	REAL300017643502	0	47	-1.0	-52.55	405.16	6.77	-45.78
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643503	0	44	-1.0	-53.17	373.61	6.46	-46.71
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(Cl)C(F)=C2Cl)C1	REAL300017643504	0	32	-1.0	-48.65	305.15	4.70	-43.95
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=CC=C(Cl)C(F)=C2Cl)C1	REAL300017643504	1	31	-2.0	-100.76	314.40	4.85	-95.91
CC1=C(Cl)SC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643505	0	32	-1.0	-48.53	310.44	4.32	-44.21
COC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(F)=C1	REAL300017643506	0	36	-1.0	-50.78	309.14	3.15	-47.63
CC1=CC=C(C)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1[N+](=O)[O-]	REAL300017643507	0	40	-1.0	-55.78	336.33	7.04	-48.74
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(CC(F)(F)F)C=C2)C1	REAL300017643508	0	38	-1.0	-52.60	342.47	5.89	-46.71
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(C)=C1[N+](=O)[O-]	REAL300017643509	0	42	-1.0	-48.73	368.16	6.96	-41.77
COC(=O)NC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643510	0	40	-1.0	-55.59	348.64	2.31	-53.28
CN(C)C1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643511	0	40	-1.0	-52.15	332.98	4.49	-47.66
O=C([O-])C1CC(CNS(=O)(=O)C2=CC3=CC=CC=C3OC2)C1	REAL300017643512	0	38	-1.0	-54.05	328.01	4.62	-49.43
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC(C(F)F)=C2)C1	REAL300017643514	0	35	-1.0	-56.07	316.49	5.05	-51.02
O=C([O-])C1CC(CNS(=O)(=O)C2=CC(Cl)=CC(C(F)(F)F)=C2)C1	REAL300017643515	0	35	-1.0	-48.58	337.25	5.63	-42.95
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(C(F)(F)F)C=C2F)C1	REAL300017643516	0	35	-1.0	-49.13	318.46	4.85	-44.28
CC1=CC(Br)=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643517	0	35	-1.0	-50.52	324.16	5.38	-45.14
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643518	0	43	-1.0	-55.80	361.63	3.27	-52.53
CSC1=CC=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643519	0	36	-1.0	-52.67	305.72	4.28	-48.39
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643520	0	43	-1.0	-59.37	357.91	4.08	-55.29
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC=C2S(=O)(=O)NC2CC2)C1	REAL300017643521	0	44	-1.0	-54.69	353.57	2.89	-51.80
COC1=C(F)C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017643522	0	38	-1.0	-52.11	344.93	4.93	-47.18
COC(=O)NC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017643523	0	42	-1.0	-53.80	372.38	3.41	-50.39
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(N3CCOC3=O)C([N+](=O)[O-])=C2)C1	REAL300017643524	0	43	-1.0	-61.83	380.35	5.91	-55.92
COC(=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(OC)=C1	REAL300017643525	0	42	-1.0	-53.15	356.61	4.57	-48.58
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643526	0	35	-1.0	-48.00	324.02	5.55	-42.45
CC1=CC(C)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017643527	0	40	-1.0	-52.01	340.66	6.18	-45.83
O=C([O-])C1CC(CNS(=O)(=O)CC2=CC=CC3=CC=CN=C32)C1	REAL300017643528	0	40	-1.0	-59.32	345.10	5.34	-53.98
O=C([O-])C1CC(CNS(=O)(=O)C2CCS(=O)(=O)CC2)C1	REAL300017643529	0	38	-1.0	-61.64	325.41	0.57	-61.07
CN1C(=O)N(C)C2=CC(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=CC=C21	REAL300017643530	0	42	-1.0	-56.33	361.26	5.02	-51.31
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(N3C=NN=N3)C=C2)C1	REAL300017643531	0	37	-1.0	-58.07	329.72	4.27	-53.80
COC1=CC(F)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(F)=C1	REAL300017643532	0	36	-1.0	-53.90	320.30	3.70	-50.20
COC1=CC(F)=C(S(=O)(=O)[N-]CC2CC(C(=O)[O-])C2)C(F)=C1	REAL300017643532	1	35	-2.0	-110.31	317.21	3.30	-107.01
CCOC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(C)=C1	REAL300017643533	0	42	-1.0	-50.58	347.50	5.22	-45.36
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643534	0	40	-1.0	-55.72	358.06	0.27	-55.45
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643535	0	41	-1.0	-57.42	353.19	5.70	-51.72
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC=C2OC(F)F)C1	REAL300017643536	0	36	-1.0	-53.38	311.73	4.19	-49.19
CSC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643537	0	36	-1.0	-51.20	321.65	5.12	-46.08
CCCOC(=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643538	0	44	-1.0	-52.11	379.58	6.48	-45.63
CCC(=O)NC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643539	0	42	-1.0	-57.68	358.11	3.80	-53.88
O=C([O-])C1CC(CNS(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)C1	REAL300017643540	0	38	-1.0	-54.48	343.93	5.81	-48.67
CCN(CC1=CC=CC=C1)S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643541	0	43	-1.0	-51.41	351.47	5.66	-45.75
CCN1C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)N=C1C	REAL300017643542	0	38	-1.0	-55.51	327.06	3.88	-51.63
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(Cl)N=C2Cl)C1	REAL300017643543	0	31	-1.0	-49.46	295.13	2.71	-46.75
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC3=C2OCCO3)C1	REAL300017643544	0	38	-1.0	-53.55	315.94	3.66	-49.89
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC3=NC=CC=C23)C1	REAL300017643545	0	37	-1.0	-52.83	317.58	4.55	-48.28
O=C([O-])C1CC(CNS(=O)(=O)C2=CC3=CC=C(OC(F)F)C=C3CC2)C1	REAL300017643546	0	44	-1.0	-53.50	375.16	6.08	-47.42
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC(F)=C2F)C1	REAL300017643547	0	32	-1.0	-51.98	286.01	3.91	-48.07
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=CC=CC(F)=C2F)C1	REAL300017643547	1	31	-2.0	-111.04	291.02	3.84	-107.20
O=C([O-])C1CC(CNS(=O)(=O)C2=CC(Br)=CC=C2F)C1	REAL300017643548	0	32	-1.0	-49.94	301.02	4.48	-45.46
CC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C(F)(F)F	REAL300017643549	0	38	-1.0	-50.37	335.88	5.62	-44.75
O=C([O-])C1CC(CNS(=O)(=O)C2=CSC(C3=CC=C(F)C=C3)=N2)C1	REAL300017643550	0	38	-1.0	-51.73	351.59	5.03	-46.70
CC1=NN(C)C2=NC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=C12	REAL300017643551	0	40	-1.0	-53.34	347.76	3.82	-49.52
O=C([O-])C1CC(CNS(=O)(=O)CC2=CC=C(Br)C=C2F)C1	REAL300017643552	0	35	-1.0	-52.98	331.83	5.46	-47.52
CC1=NOC2=NC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=C12	REAL300017643553	0	36	-1.0	-54.30	321.20	1.07	-53.23
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(CCCCl)C=C2)C1	REAL300017643554	0	41	-1.0	-52.55	363.00	6.94	-45.61
COCC1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643555	0	39	-1.0	-54.25	337.39	3.84	-50.41
O=C([O-])C1CC(CNS(=O)(=O)C2=CC([N+](=O)[O-])=CC=C2Br)C1	REAL300017643556	0	34	-1.0	-50.72	326.14	5.50	-45.22
COC(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C(C(=O)OC)S1	REAL300017643557	0	41	-1.0	-54.89	376.67	5.32	-49.57
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643558	0	38	-1.0	-54.50	331.87	5.68	-48.82
O=C([O-])C1CC(CNS(=O)(=O)CC2=CC=CC=C2Cl)C1	REAL300017643559	0	35	-1.0	-54.16	318.69	5.27	-48.89
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(N3CCCS3(=O)=O)C=C2)C1	REAL300017643560	0	44	-1.0	-63.23	378.01	2.61	-60.62
O=C([O-])C1CC(CNS(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)C1	REAL300017643561	0	39	-1.0	-56.30	352.07	4.63	-51.67
O=C([O-])C1CC(CNS(=O)(=O)C2=CC(Br)=CC=C2Cl)C1	REAL300017643562	0	32	-1.0	-49.12	304.41	4.78	-44.34
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=CN=C21	REAL300017643563	0	40	-1.0	-53.72	351.13	1.51	-52.21
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643564	0	37	-2.0	-96.05	329.68	5.59	-90.46
O=C([O-])C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1Br	REAL300017643565	0	34	-2.0	-103.04	326.16	5.14	-97.90
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643566	0	41	-2.0	-95.07	366.38	3.24	-91.83
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643567	0	42	-2.0	-104.68	361.77	5.77	-98.91
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643568	0	41	-2.0	-105.84	352.61	5.25	-100.59
COC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1CC(=O)[O-]	REAL300017643569	0	41	-2.0	-108.94	360.38	4.79	-104.15
CC1=CC(C)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017643570	0	40	-2.0	-101.63	340.80	6.10	-95.53
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643571	0	38	-2.0	-103.08	334.20	3.50	-99.58
COC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC(C(=O)[O-])=C1OC	REAL300017643572	0	42	-2.0	-107.38	368.22	4.46	-102.92
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(N3CC(C(=O)[O-])CC3=O)C=C2)C1	REAL300017643573	0	45	-2.0	-94.58	386.77	5.71	-88.87
CCOC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017643574	0	41	-2.0	-107.75	359.05	5.63	-102.12
O=C([O-])C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C(Br)S1	REAL300017643575	0	31	-2.0	-96.01	307.91	3.95	-92.06
O=C([O-])C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CS1	REAL300017643576	0	31	-2.0	-99.81	301.58	3.68	-96.13
CC1=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C(C(=O)[O-])O1	REAL300017643577	0	34	-2.0	-99.56	314.60	3.76	-95.80
O=C([O-])C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC2=C1OCCO2	REAL300017643578	0	40	-2.0	-105.85	352.09	4.43	-101.42
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1F	REAL300017643579	0	44	-2.0	-101.05	389.66	5.91	-95.14
O=C([O-])COC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1Cl	REAL300017643580	0	38	-2.0	-98.45	357.02	5.48	-92.97
CC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1OCC(=O)[O-]	REAL300017643581	0	41	-2.0	-97.97	361.06	5.64	-92.33
CC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1OCCCC(=O)[O-]	REAL300017643582	0	47	-2.0	-98.72	403.51	6.57	-92.15
O=C([O-])C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC(Cl)=C1Cl	REAL300017643583	0	34	-2.0	-98.38	337.59	5.50	-92.88
O=C([O-])C1=CC(Cl)=C(Cl)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643584	0	34	-2.0	-93.45	326.65	5.18	-88.27
O=C([O-])C1=CC(Br)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)S1	REAL300017643585	0	31	-2.0	-93.74	314.34	4.26	-89.48
CC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(C)=C1C(=O)[O-]	REAL300017643586	0	40	-2.0	-107.20	343.09	6.17	-101.03
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643587	0	37	-2.0	-98.17	325.41	5.45	-92.72
O=C([O-])C1=CC(Br)=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643588	0	34	-2.0	-96.14	331.21	5.27	-90.87
O=C([O-])C1=CC(F)=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643589	0	34	-2.0	-95.70	316.32	4.72	-90.98
O=C([O-])C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(Cl)=C1	REAL300017643590	0	34	-2.0	-93.96	311.48	4.71	-89.25
O=C([O-])C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1F	REAL300017643591	0	34	-2.0	-100.39	314.45	4.69	-95.70
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643592	0	37	-2.0	-96.68	338.36	5.98	-90.70
O=C([O-])C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC(Cl)=C1F	REAL300017643593	0	34	-2.0	-100.97	330.62	5.18	-95.79
O=C([O-])C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC(F)=C1Cl	REAL300017643594	0	34	-2.0	-98.12	328.27	5.10	-93.02
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1F	REAL300017643595	0	37	-2.0	-98.90	328.41	5.04	-93.86
CCOC(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1F	REAL300017643596	0	41	-1.0	-52.67	362.66	5.70	-46.97
O=C([O-])C1CC(CNS(=O)(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3)C1	REAL300017643597	0	40	-1.0	-56.70	343.45	4.75	-51.95
O=C([O-])C1CC(CNS(=O)(=O)C2=CC(F)=CC=C2Cl)C1	REAL300017643598	0	32	-1.0	-49.58	289.52	4.22	-45.36
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643599	0	51	-1.0	-57.48	412.89	7.67	-49.81
O=C([O-])C1CC(CNS(=O)(=O)CC2=C(Cl)C=CC=C2Cl)C1	REAL300017643600	0	35	-1.0	-55.04	333.12	5.72	-49.32
N#CC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(Cl)=C1	REAL300017643601	0	33	-1.0	-50.34	303.80	4.54	-45.80
CC(=O)NC1=CC(F)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1Cl	REAL300017643602	0	39	-1.0	-53.82	349.56	3.38	-50.44
CC1CC2=CC(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=CC=C2O1	REAL300017643603	0	40	-1.0	-51.70	338.37	4.67	-47.03
COC1=CC(Cl)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1Cl	REAL300017643604	0	36	-1.0	-49.55	328.60	4.01	-45.54
CCC1=CC=CC(CC)=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643605	0	44	-1.0	-51.37	339.64	7.30	-44.07
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643606	0	44	-1.0	-55.99	368.76	3.05	-52.94
COC(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CS1	REAL300017643607	0	35	-1.0	-54.35	330.60	3.83	-50.52
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643608	0	41	-1.0	-54.30	364.18	6.61	-47.69
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(OC3=CC=CC(Cl)=C3)C=C2)C1	REAL300017643609	0	43	-1.0	-52.01	386.87	7.45	-44.56
O=C([O-])C1CC(CNS(=O)(=O)C2=CSC(C3=CC=CC=C3)=N2)C1	REAL300017643610	0	38	-1.0	-52.16	345.20	4.96	-47.20
O=C([O-])C1CC(CNS(=O)(=O)C2=CSC(C3=CC=C(Cl)C=C3)=N2)C1	REAL300017643611	0	38	-1.0	-51.39	361.92	5.48	-45.91
COC(=O)C1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1C	REAL300017643612	0	41	-1.0	-54.19	346.02	5.43	-48.76
O=C([O-])C1CC(CNS(=O)(=O)C2=CC(Br)=CC([N+](=O)[O-])=C2)C1	REAL300017643613	0	34	-1.0	-49.34	330.97	5.39	-43.95
COC1=C(F)C=C(Br)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643614	0	36	-1.0	-48.91	337.13	4.74	-44.17
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643615	0	44	-1.0	-52.03	358.43	4.63	-47.40
CCOC(=O)N1CCC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)CC1	REAL300017643616	0	46	-1.0	-57.91	376.72	4.07	-53.84
CC1=NC(C2=CC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=C2)=CO1	REAL300017643617	0	41	-1.0	-56.13	357.85	3.16	-52.97
O=C([O-])C1CC(CNS(=O)(=O)C2=CN=C(Cl)C(Cl)=C2)C1	REAL300017643618	0	31	-1.0	-49.07	308.54	3.17	-45.90
O=C([O-])C1CC(CNS(=O)(=O)C2=CC3=CC=CC=C3O2)C1	REAL300017643619	0	35	-1.0	-52.55	311.21	4.48	-48.07
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)C1	REAL300017643619	1	34	-2.0	-111.11	308.99	4.11	-107.00
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C3OCOC3=C2)C1	REAL300017643620	0	35	-1.0	-52.91	307.50	2.76	-50.15
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C3OCCCC3=C2)C1	REAL300017643621	0	40	-1.0	-51.60	335.16	4.73	-46.87
COC1=CC=C(Cl)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643622	0	36	-1.0	-51.51	312.59	3.45	-48.06
COC(=O)C1=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C2=CC=CC=C2S1	REAL300017643623	0	41	-1.0	-55.30	361.28	7.08	-48.22
COC(=O)CC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643624	0	41	-1.0	-55.98	358.41	5.54	-50.44
O=C([O-])C1CC(CNS(=O)(=O)C2CC3=CC=CC=C3C2)C1	REAL300017643625	0	39	-1.0	-52.52	320.50	5.66	-46.86
CC1=CC=C(N2C=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=N2)C=C1	REAL300017643626	0	42	-1.0	-54.35	363.42	5.88	-48.47
O=C([O-])C1CC(CNS(=O)(=O)[C@@H]2CCN(C(=O)OCC3=CC=CC=C3)C2)C1	REAL300017643627	0	50	-1.0	-58.48	424.14	6.28	-52.20
O=C([O-])C1CC(CNS(=O)(=O)[C@H]2CCN(C(=O)OCC3=CC=CC=C3)C2)C1	REAL300017643628	0	50	-1.0	-63.17	415.60	5.88	-57.29
O=C([O-])C1CC(CNS(=O)(=O)C2CN(C(=O)OCC3=CC=CC=C3)C2)C1	REAL300017643629	0	47	-1.0	-59.12	403.98	5.34	-53.78
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)S1	REAL300017643630	0	34	-1.0	-52.45	319.59	4.43	-48.02
CC(=O)N1CCC2=CC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=C21	REAL300017643631	0	43	-1.0	-64.59	360.28	5.12	-59.47
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC(Cl)=C2Br)C1	REAL300017643632	0	32	-1.0	-52.16	312.75	5.27	-46.89
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(Cl)C(Br)=C2)C1	REAL300017643633	0	32	-1.0	-50.04	317.58	5.18	-44.86
COC1=CC(C)=CC(C)=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643634	0	42	-1.0	-53.85	339.30	5.61	-48.24
CC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1C#N	REAL300017643635	0	36	-1.0	-51.51	321.43	4.99	-46.52
COC(=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1F	REAL300017643636	0	38	-1.0	-57.14	341.63	4.81	-52.33
COC1=CC=C(Cl)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643637	0	36	-1.0	-52.51	318.70	4.44	-48.07
COC1=CC=C(C)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643638	0	39	-1.0	-51.38	326.49	4.19	-47.19
N#CC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1Br	REAL300017643639	0	33	-1.0	-52.19	321.95	4.99	-47.20
COC1=CC(C)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1Cl	REAL300017643640	0	39	-1.0	-50.20	342.52	4.73	-45.47
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)S1	REAL300017643641	0	38	-1.0	-49.74	355.39	4.74	-45.00
CC(=O)NC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1F	REAL300017643642	0	39	-1.0	-56.15	343.21	3.14	-53.01
COC1=CC(Cl)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1OC	REAL300017643643	0	40	-1.0	-50.88	341.80	3.36	-47.52
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(OC(F)F)C(F)=C2)C1	REAL300017643644	0	36	-1.0	-54.78	327.79	3.77	-51.01
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(C(F)(F)F)C(F)=C2)C1	REAL300017643645	0	35	-1.0	-49.70	325.78	5.16	-44.54
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C	REAL300017643646	0	43	-1.0	-55.35	372.78	1.19	-54.16
CCOC(=O)C1=CC2=CC(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=CC=C2S1	REAL300017643647	0	44	-1.0	-52.66	396.08	7.14	-45.52
N#CCC1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643648	0	36	-1.0	-57.10	323.70	5.26	-51.84
COC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(Br)=C1	REAL300017643649	0	36	-1.0	-50.87	327.40	4.13	-46.74
CS(=O)(=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=N1	REAL300017643650	0	37	-1.0	-59.44	338.22	-0.29	-59.73
CC1=CC2=C(C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1)OCO2	REAL300017643651	0	38	-1.0	-50.99	322.18	3.66	-47.33
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643652	0	38	-1.0	-53.00	323.59	5.20	-47.80
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(Cl)C=C2Cl)C1	REAL300017643653	0	32	-1.0	-48.28	299.80	4.65	-43.63
CC1=CC(F)=CC(C)=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643654	0	38	-1.0	-49.80	311.37	5.57	-44.23
O=C([O-])C1CC(CNS(=O)(=O)C2=CC(Cl)=CC=C2Br)C1	REAL300017643655	0	32	-1.0	-49.60	314.65	5.35	-44.25
COC1=CC2=C(C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1)OCC(=O)N2	REAL300017643656	0	42	-1.0	-55.31	352.63	1.15	-54.16
N#CC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)S1	REAL300017643657	0	30	-1.0	-50.60	293.95	3.65	-46.95
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC3=NSN=C32)C1	REAL300017643658	0	33	-1.0	-53.98	299.79	2.49	-51.49
COC1=CN=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643659	0	35	-1.0	-51.86	306.03	1.56	-50.30
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC(Br)=C2F)C1	REAL300017643660	0	32	-1.0	-51.10	300.32	4.46	-46.64
COC(=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1OC	REAL300017643661	0	42	-1.0	-54.00	363.54	4.81	-49.19
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643662	0	36	-1.0	-54.70	332.71	1.39	-53.31
CCOC1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643663	0	39	-1.0	-53.73	333.67	4.34	-49.39
CC1(C)CC2=CC=CC(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=C2O1	REAL300017643664	0	43	-1.0	-53.42	349.12	5.23	-48.19
N#CC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1C(F)(F)F	REAL300017643665	0	36	-1.0	-52.01	338.12	5.28	-46.73
O=C([O-])C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C(Cl)C=C1Cl	REAL300017643666	0	34	-2.0	-95.68	324.00	5.09	-90.59
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643667	0	38	-2.0	-105.97	330.31	4.48	-101.49
O=C([O-])C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1O	REAL300017643668	0	35	-2.0	-107.45	318.71	2.70	-104.75
O=C([O-])C=CC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643669	0	38	-2.0	-99.48	341.37	5.95	-93.53
O=C([O-])C1=CC=C(Br)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643670	0	34	-2.0	-96.20	326.31	5.41	-90.79
O=C([O-])CCC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643671	0	40	-2.0	-97.25	353.49	6.23	-91.02
O=C([O-])C1=CC=C(F)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643672	0	34	-2.0	-98.56	308.13	4.41	-94.15
O=C([O-])CC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643673	0	37	-2.0	-97.91	332.09	5.43	-92.48
COC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017643674	0	38	-2.0	-107.18	337.20	4.72	-102.46
O=C([O-])COC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643675	0	38	-2.0	-97.92	340.99	4.94	-92.98
O=C([O-])COC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1F	REAL300017643676	0	38	-2.0	-100.42	347.21	5.00	-95.42
O=C([O-])C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(F)=C1	REAL300017643677	0	34	-2.0	-94.26	308.10	4.42	-89.84
O=C([O-])C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1Cl	REAL300017643678	0	34	-2.0	-96.94	322.42	5.06	-91.88
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643679	0	37	-2.0	-104.10	327.74	5.04	-99.06
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643680	0	42	-2.0	-97.95	373.65	6.07	-91.88
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643681	0	34	-2.0	-92.60	314.40	4.48	-88.12
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)[N-]CC2CC(C(=O)[O-])C2)=C1	REAL300017643681	1	33	-3.0	-167.10	319.45	4.40	-162.70
CC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC(C(=O)[O-])=C1C	REAL300017643682	0	40	-2.0	-103.53	346.74	5.82	-97.71
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643683	0	36	-2.0	-94.11	338.97	5.35	-88.76
COC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C(Cl)C=C1C(=O)[O-]	REAL300017643684	0	38	-2.0	-98.74	338.73	4.77	-93.97
O=C([O-])C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1Br	REAL300017643685	0	34	-2.0	-96.12	326.15	5.15	-90.97
CC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC(C(=O)[O-])=C1F	REAL300017643686	0	37	-2.0	-107.60	334.75	5.30	-102.30
CC1=CC(F)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017643687	0	37	-2.0	-99.91	327.96	5.05	-94.86
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1Cl	REAL300017643688	0	37	-2.0	-99.04	330.21	5.30	-93.74
CC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC(C(=O)[O-])=C1Cl	REAL300017643689	0	37	-2.0	-104.57	341.14	5.61	-98.96
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643690	0	37	-2.0	-97.39	336.54	5.84	-91.55
COC1=CC(Cl)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017643691	0	38	-2.0	-103.86	338.75	4.78	-99.08
O=C([O-])C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(OC(F)(F)F)=C1	REAL300017643692	0	38	-2.0	-94.43	346.83	4.98	-89.45
O=C([O-])C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C([N+](=O)[O-])=C1	REAL300017643693	0	36	-2.0	-95.27	327.24	6.16	-89.11
O=C([O-])C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)S1	REAL300017643694	0	31	-2.0	-96.44	302.17	3.78	-92.66
O=C([O-])CC1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643695	0	37	-2.0	-101.77	332.95	5.45	-96.32
O=C([O-])C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017643696	0	36	-2.0	-112.74	336.47	5.74	-107.00
CC1=CC(C)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(C)=C1CC(=O)[O-]	REAL300017643697	0	46	-2.0	-101.26	370.72	7.33	-93.93
O=C([O-])C1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1[N+](=O)[O-]	REAL300017643698	0	36	-2.0	-113.82	333.50	6.49	-107.33
CC(C)(C)C1=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C(C(=O)[O-])S1	REAL300017643699	0	43	-2.0	-105.48	360.02	6.39	-99.09
CC1=C(Cl)C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017643700	0	37	-2.0	-99.20	339.78	5.62	-93.58
CC1=C(F)C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017643701	0	37	-2.0	-98.57	331.08	5.23	-93.34
O=C([O-])C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC2=CC=CC=C21	REAL300017643702	0	40	-2.0	-107.20	350.95	6.78	-100.42
N#CC1=C(Cl)C=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643703	0	33	-1.0	-53.11	302.43	4.26	-48.85
CC1=CC=C(C#N)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643704	0	36	-1.0	-51.61	317.79	5.28	-46.33
COC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C(=O)N(C)C	REAL300017643705	0	46	-1.0	-56.58	384.17	3.86	-52.72
CC1CC2=CC(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=CC(Cl)=C2O1	REAL300017643706	0	40	-1.0	-52.17	355.23	5.21	-46.96
CC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017643707	0	37	-1.0	-51.07	325.66	5.28	-45.79
CC1=CC=C(Br)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643708	0	35	-1.0	-51.53	319.33	5.49	-46.04
COC(=O)C1=COC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643709	0	35	-1.0	-54.75	321.33	2.83	-51.92
COC(=O)C1=COC(S(=O)(=O)[N-]CC2CC(C(=O)[O-])C2)=C1	REAL300017643709	1	34	-2.0	-106.46	319.11	2.46	-104.00
COC1=CC=CC=C1N1C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=N1	REAL300017643710	0	43	-1.0	-56.50	369.19	4.85	-51.65
O=C([O-])C1CC(CNS(=O)(=O)C2=CN=C3C=CSC3=C2)C1	REAL300017643711	0	34	-1.0	-52.38	313.45	3.58	-48.80
CC(=O)N(C)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643712	0	42	-1.0	-57.12	348.83	4.31	-52.81
COC1=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)SC=C1	REAL300017643713	0	33	-1.0	-55.04	299.46	2.23	-52.81
CC(=O)NC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1C	REAL300017643714	0	42	-1.0	-59.61	356.35	3.88	-55.73
O=C([O-])C1CC(CNS(=O)(=O)CCCC(F)(F)F)C1	REAL300017643715	0	34	-1.0	-58.02	307.29	3.76	-54.26
O=C([O-])C1CC(CNS(=O)(=O)CC2=NOC3=CC=CC=C32)C1	REAL300017643716	0	37	-1.0	-58.12	328.56	4.17	-53.95
O=C([O-])C1CC(CNS(=O)(=O)C2=C3NC(=O)COC3=CC=C2)C1	REAL300017643717	0	38	-1.0	-56.26	328.93	1.69	-54.57
CN1CCCC2=CC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=C21	REAL300017643718	0	44	-1.0	-52.49	355.68	4.64	-47.85
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(C(F)(F)F)N=C2)C1	REAL300017643719	0	34	-1.0	-50.56	316.18	3.32	-47.24
CC1=CC=C(Cl)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643720	0	35	-1.0	-50.66	304.53	4.82	-45.84
COC1=CC=CC(OC)=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643721	0	40	-1.0	-56.38	335.43	4.61	-51.77
CC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CN=C1Cl	REAL300017643722	0	34	-1.0	-50.98	312.10	3.31	-47.67
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C3NC(=O)C=CC3=C2)C1	REAL300017643723	0	38	-1.0	-55.55	332.84	3.15	-52.40
O=C([O-])C1CC(CNS(=O)(=O)C2=CSC([N+](=O)[O-])=C2)C1	REAL300017643724	0	31	-1.0	-51.58	302.64	3.85	-47.73
CC(C)(C)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)S1	REAL300017643725	0	41	-1.0	-50.02	354.44	5.74	-44.28
CC1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1C#N	REAL300017643726	0	36	-1.0	-53.59	306.19	4.35	-49.24
COC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC(OC)=C1	REAL300017643727	0	40	-1.0	-52.98	340.44	2.70	-50.28
N#CC1=CC=C(Cl)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643728	0	33	-1.0	-51.89	303.89	4.54	-47.35
CN1C=NC2=CC(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=CC=C21	REAL300017643729	0	38	-1.0	-58.52	329.72	5.44	-53.08
CC1=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C2=NC=CC=C2C=C1	REAL300017643730	0	40	-1.0	-56.23	335.06	5.85	-50.38
CCC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1CC	REAL300017643731	0	44	-1.0	-50.92	358.46	6.66	-44.26
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643732	0	40	-1.0	-50.79	333.24	6.14	-44.65
CC1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1Cl	REAL300017643733	0	35	-1.0	-51.02	301.85	4.75	-46.27
COC(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C(C)O1	REAL300017643734	0	38	-1.0	-51.67	341.01	3.61	-48.06
CC1=C(C)SC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643735	0	35	-1.0	-50.53	314.41	4.48	-46.05
CC1=CC=CC(F)=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643736	0	35	-1.0	-53.77	295.75	4.84	-48.93
NC1=NC=C(Cl)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643737	0	33	-1.0	-49.03	303.62	1.97	-47.06
CCC1=NC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)S1	REAL300017643738	0	34	-1.0	-50.59	311.47	2.68	-47.91
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC=C2C2=CC=NO2)C1	REAL300017643739	0	38	-1.0	-55.07	309.51	5.14	-49.93
COC(=O)C1=NSC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643740	0	34	-1.0	-56.42	313.84	2.95	-53.47
COC(=O)C1=C(S(=O)(=O)[N-]CC2CC(C(=O)[O-])C2)SC=N1	REAL300017643741	0	33	-2.0	-110.27	314.40	2.04	-108.23
COC(=O)C1=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)SC=N1	REAL300017643741	1	34	-1.0	-56.32	316.61	2.41	-53.91
CC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC(C)=C1F	REAL300017643742	0	38	-1.0	-49.80	328.48	5.44	-44.36
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C3CCNC(=O)C3=C2)C1	REAL300017643743	0	40	-1.0	-58.64	341.04	2.55	-56.09
O=C([O-])C1CC(CNS(=O)(=O)N2CCC3(CC2)OCCO3)C1	REAL300017643744	0	43	-1.0	-51.41	345.49	2.17	-49.24
COC(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CN1C	REAL300017643745	0	39	-1.0	-57.86	342.62	4.18	-53.68
O=C([O-])C1CC(CNS(=O)(=O)C2=CN=CC(Cl)=C2)C1	REAL300017643746	0	31	-1.0	-49.65	293.21	2.79	-46.86
CC1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1F	REAL300017643747	0	35	-1.0	-51.84	300.04	4.50	-47.34
CC(C)C(=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643748	0	43	-1.0	-54.02	364.05	5.93	-48.09
O=C([O-])C1CC(CNS(=O)(=O)CC2=CC(Cl)=CC=C2F)C1	REAL300017643749	0	35	-1.0	-53.24	327.26	5.34	-47.90
O=C([O-])C1CC(CNS(=O)(=O)CC2=CC=C(F)C(Cl)=C2)C1	REAL300017643750	0	35	-1.0	-54.29	327.80	5.38	-48.91
O=C([O-])C1CC(CNS(=O)(=O)C2=C(F)C=CC=C2Cl)C1	REAL300017643751	0	32	-1.0	-54.88	297.02	4.86	-50.02
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=C(F)C=CC=C2Cl)C1	REAL300017643751	1	31	-2.0	-108.55	296.16	4.55	-104.00
CC1=CC(F)=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643752	0	35	-1.0	-51.07	309.27	4.83	-46.24
COC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CN=C1Cl	REAL300017643753	0	35	-1.0	-51.18	322.31	2.07	-49.11
N#CC1=CC=C(F)C(CS(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643754	0	36	-1.0	-56.09	331.37	5.24	-50.85
COC(=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=N1	REAL300017643755	0	37	-1.0	-52.28	332.19	2.92	-49.36
O=C([O-])C1CC(CNS(=O)(=O)C2=C(Cl)C=CN=C2Cl)C1	REAL300017643756	0	31	-1.0	-50.71	299.10	3.48	-47.23
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=C(Cl)C=CN=C2Cl)C1	REAL300017643756	1	30	-2.0	-104.75	298.19	3.16	-101.59
COCC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643757	0	39	-1.0	-51.85	336.52	3.83	-48.02
COC1=CC(C#N)=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643758	0	37	-1.0	-52.67	322.67	4.31	-48.36
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643759	0	38	-1.0	-51.17	352.97	5.26	-45.91
O=C([O-])C1CC(CNS(=O)(=O)C2=CC3=C(C=C2Cl)NC(=O)O3)C1	REAL300017643760	0	35	-1.0	-51.96	314.84	1.66	-50.30
CCOC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=N1	REAL300017643761	0	38	-1.0	-50.67	330.50	1.71	-48.96
CS(=O)(=O)CC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643762	0	41	-1.0	-62.98	366.49	2.30	-60.68
CC(=O)NC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1F	REAL300017643763	0	39	-1.0	-55.90	343.47	3.11	-52.79
CC(=O)N1CCCC2=CC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=C21	REAL300017643764	0	46	-1.0	-63.54	374.48	5.74	-57.80
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC3=C2OCO3)C1	REAL300017643765	0	35	-1.0	-53.00	301.81	2.66	-50.34
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643766	0	38	-1.0	-48.90	334.93	5.99	-42.91
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643767	0	42	-1.0	-60.45	362.66	1.44	-59.01
CC(=O)N1CCC2=CC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=C2CC1	REAL300017643768	0	49	-1.0	-58.55	394.59	6.05	-52.50
COC(=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C(F)(F)F	REAL300017643769	0	41	-1.0	-55.06	366.40	5.56	-49.50
CC(C)C1=CC=C(Cl)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643770	0	41	-1.0	-50.11	343.35	6.07	-44.04
O=C([O-])C1CC(CNS(=O)(=O)C2=CSC3=CC=CC=C23)C1	REAL300017643771	0	35	-1.0	-51.17	307.47	4.98	-46.19
O=C([O-])C1CC(CNS(=O)(=O)C2=CC(Cl)=CC=C2C(F)(F)F)C1	REAL300017643772	0	35	-1.0	-51.11	323.11	6.18	-44.93
COCCNC(=O)C1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643773	0	46	-1.0	-60.71	393.00	2.29	-58.42
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643774	0	45	-1.0	-57.16	378.50	5.49	-51.67
CCOC(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1C	REAL300017643775	0	44	-1.0	-52.78	374.15	6.21	-46.57
CCOC(=O)CC1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643776	0	44	-1.0	-55.96	380.27	6.46	-49.50
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1OC	REAL300017643777	0	43	-1.0	-55.98	377.03	3.88	-52.10
CCOC(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C(F)C=C1C	REAL300017643778	0	44	-1.0	-50.64	372.33	5.97	-44.67
O=C([O-])C1CC(CNS(=O)(=O)CCC2=CC=CC(Cl)=C2)C1	REAL300017643779	0	38	-1.0	-55.19	344.31	6.13	-49.06
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643780	0	41	-1.0	-53.95	356.31	5.43	-48.52
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC(C3=CC=CC=C3)=C2)C1	REAL300017643781	0	42	-1.0	-52.18	355.65	7.51	-44.67
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643782	0	46	-1.0	-55.38	400.60	1.89	-53.49
O=C([O-])C1CC(CNS(=O)(=O)CC2=CC=CC=C2Br)C1	REAL300017643783	0	35	-1.0	-53.82	321.92	5.38	-48.44
CCOC(=O)C(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CN1C	REAL300017643784	0	44	-1.0	-56.25	383.47	5.31	-50.94
O=C([O-])C1CC(CNS(=O)(=O)C2=C(F)C=CC=C2OC(F)(F)F)C1	REAL300017643785	0	36	-1.0	-53.02	329.20	4.97	-48.05
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(C(F)F)C=C2)C1	REAL300017643786	0	35	-1.0	-51.67	313.64	4.96	-46.71
CC1=NC(Cl)=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643787	0	34	-1.0	-49.73	309.14	3.49	-46.24
CC1=NC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C(Br)N1C	REAL300017643788	0	35	-1.0	-55.87	322.06	3.52	-52.35
CC1=NC(S(=O)(=O)[N-]CC2CC(C(=O)[O-])C2)=C(Br)N1C	REAL300017643788	1	34	-2.0	-117.42	320.94	3.09	-114.33
O=C([O-])C1CC(CNS(=O)(=O)C2=CN=CC([N+](=O)[O-])=C2)C1	REAL300017643789	0	33	-1.0	-50.33	304.84	2.95	-47.38
COC(=O)C(C)(C)CS(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643790	0	40	-1.0	-53.76	331.24	4.05	-49.71
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643791	0	45	-1.0	-61.56	373.60	4.93	-56.63
COC(=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(F)=C1	REAL300017643792	0	38	-1.0	-50.86	334.38	4.52	-46.34
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643793	0	43	-1.0	-55.17	372.08	3.44	-51.73
CC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C(=O)OC(C)C	REAL300017643794	0	47	-1.0	-51.67	394.38	6.92	-44.75
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643795	0	44	-1.0	-57.39	385.11	3.31	-54.08
COC(=O)C1(CS(=O)(=O)NCC2CC(C(=O)[O-])C2)CCCC1	REAL300017643796	0	44	-1.0	-57.26	355.91	5.17	-52.09
COCC1=CC(Cl)=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643797	0	39	-1.0	-51.26	353.25	4.33	-46.93
CC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1C(F)(F)F	REAL300017643798	0	38	-1.0	-49.68	335.88	5.61	-44.07
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(OC3=CC=C(Cl)C=C3)C=C2)C1	REAL300017643799	0	43	-1.0	-50.73	386.86	7.46	-43.27
COC(=O)CC1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643800	0	41	-1.0	-58.41	359.27	5.56	-52.85
O=C([O-])C1CC(CNS(=O)(=O)CC23CCC(CC2)C3)C1	REAL300017643801	0	42	-1.0	-52.40	330.11	5.50	-46.90
O=C([O-])C1CC(CNS(=O)(=O)CCC2=CC=CC=C2Br)C1	REAL300017643802	0	38	-1.0	-55.79	343.78	6.06	-49.73
COC(=O)C1(CS(=O)(=O)NCC2CC(C(=O)[O-])C2)CCC1	REAL300017643803	0	41	-1.0	-58.16	339.99	4.52	-53.64
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(C(F)(F)F)S2)C1	REAL300017643804	0	32	-1.0	-48.84	314.03	4.29	-44.55
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643805	0	45	-1.0	-55.72	391.30	4.46	-51.26
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643806	0	48	-1.0	-55.54	413.16	5.39	-50.15
COC(=O)C1(CS(=O)(=O)NCC2CC(C(=O)[O-])C2)CCCCC1	REAL300017643807	0	47	-1.0	-57.72	367.78	5.87	-51.85
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643808	0	40	-1.0	-53.86	351.95	5.10	-48.76
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]CC2CC(C(=O)[O-])C2)=N1	REAL300017643809	0	33	-2.0	-119.61	307.59	2.62	-116.99
CN1C=C([N+](=O)[O-])C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=N1	REAL300017643809	1	34	-1.0	-59.60	307.63	3.07	-56.53
O=C([O-])C1CC(CNS(=O)(=O)C2=CNC3=CC=CC=C23)C1	REAL300017643810	0	36	-1.0	-54.16	308.02	3.74	-50.42
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)NCC1CC(C(=O)[O-])C1)=C2	REAL300017643811	0	45	-1.0	-55.36	381.23	7.93	-47.43
O=C([O-])C1CC(CNS(=O)(=O)CC2=CC=CC(Cl)=C2Br)C1	REAL300017643812	0	35	-1.0	-53.22	336.76	5.82	-47.40
O=C([O-])C1CC(CNS(=O)(=O)CC2=CC=CC(F)=C2Br)C1	REAL300017643813	0	35	-1.0	-53.88	327.64	5.40	-48.48
COC1=CC=C(Br)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1F	REAL300017643814	0	36	-1.0	-53.37	330.41	4.32	-49.05
COC1=CC=C(Br)C(S(=O)(=O)[N-]CC2CC(C(=O)[O-])C2)=C1F	REAL300017643814	1	35	-2.0	-113.54	328.19	3.96	-109.58
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643815	0	42	-1.0	-56.76	356.91	6.43	-50.33
CC(C)(CCS(=O)(=O)NCC1CC(C(=O)[O-])C1)C1CC1	REAL300017643816	0	44	-1.0	-54.73	346.60	5.56	-49.17
O=C([O-])C1CC(CNS(=O)(=O)C=CC2=CC=CC=C2Cl)C1	REAL300017643817	0	36	-1.0	-52.75	327.60	5.70	-47.05
O=C([O-])C1CC(CNS(=O)(=O)CCCC2=CC=CC=C2)C1	REAL300017643818	0	41	-1.0	-56.90	349.07	6.40	-50.50
O=C([O-])C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C(F)C(F)=C1F	REAL300017643819	0	34	-2.0	-93.03	318.78	4.48	-88.55
O=C([O-])C1=CC(S(=O)(=O)[N-]CC2CC(C(=O)[O-])C2)=C(F)C(F)=C1F	REAL300017643819	1	33	-3.0	-163.57	323.86	4.41	-159.16
CC1=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C(C(N)=O)O1	REAL300017643820	0	36	-1.0	-53.53	322.74	-0.35	-53.88
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1OC	REAL300017643821	0	45	-2.0	-103.21	379.58	5.20	-98.01
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643822	0	38	-2.0	-98.06	330.33	4.48	-93.58
O=C([O-])C1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1F	REAL300017643823	0	34	-2.0	-104.19	306.30	4.37	-99.82
CCCC1=CC=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643824	0	41	-1.0	-50.18	334.51	6.64	-43.54
O=C([O-])C1CC(CNS(=O)(=O)CC2=NOC3=C2CCCC3)C1	REAL300017643825	0	41	-1.0	-55.67	343.58	4.80	-50.87
O=C([O-])C1CC(CNS(=O)(=O)C2=CSC=C2C(F)F)C1	REAL300017643826	0	32	-1.0	-54.62	295.38	4.39	-50.23
O=C([O-])C1CC(CNS(=O)(=O)CCC2=CC=CC(F)=C2)C1	REAL300017643827	0	38	-1.0	-55.73	333.99	5.69	-50.04
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643828	0	48	-1.0	-52.97	399.47	7.00	-45.97
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC3=CC=NC=C32)C1	REAL300017643829	0	37	-1.0	-56.52	317.64	4.63	-51.89
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=CC=C21	REAL300017643830	0	52	-1.0	-59.17	408.42	6.56	-52.61
COC(=O)C1=CN(C)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643831	0	39	-1.0	-56.18	336.64	4.08	-52.10
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=C21	REAL300017643832	0	46	-1.0	-53.42	377.00	4.18	-49.24
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C3CCN(C(=O)C4CC4)C3=C2)C1	REAL300017643833	0	47	-1.0	-61.16	392.14	6.75	-54.41
CCC(=O)N1CCC2=CC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=C21	REAL300017643834	0	46	-1.0	-61.20	382.28	6.03	-55.17
O=C([O-])C1CC(CNS(=O)(=O)C2=CN(C3CCC3)N=C2)C1	REAL300017643835	0	39	-1.0	-52.26	331.35	3.78	-48.48
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=NN2C2CCC2)C1	REAL300017643836	0	39	-1.0	-51.95	322.26	3.75	-48.20
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=NN2CC2CCC2)C1	REAL300017643837	0	42	-1.0	-51.23	344.83	4.39	-46.84
O=C([O-])C1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643838	0	36	-3.0	-170.70	339.19	5.24	-165.46
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643839	0	38	-2.0	-102.12	331.07	3.64	-98.48
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643840	0	34	-3.0	-166.52	308.31	3.27	-163.25
O=C([O-])C1=CC=C(O)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643840	1	35	-2.0	-100.05	319.28	2.40	-97.65
O=C([O-])C1=CC=NC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643841	0	33	-2.0	-98.42	303.37	2.98	-95.44
CC1=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(C(=O)[O-])=NN1	REAL300017643842	0	34	-2.0	-107.75	300.89	2.47	-105.28
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643843	0	37	-2.0	-102.40	329.96	5.48	-96.92
O=C([O-])C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C(Cl)O1	REAL300017643844	0	31	-2.0	-95.05	301.48	3.26	-91.79
O=C([O-])C1CC(CNS(=O)(=O)C2=CN=C(C3=CC=CC=C3)S2)C1	REAL300017643845	0	38	-1.0	-51.65	348.29	5.00	-46.65
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C3NC(=O)COC3=C2)C1	REAL300017643846	0	38	-1.0	-54.60	332.17	1.33	-53.27
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=C(Br)C=CO2)C1	REAL300017643847	0	28	-2.0	-105.36	283.34	2.31	-103.05
O=C([O-])C1CC(CNS(=O)(=O)C2=C(Br)C=CO2)C1	REAL300017643847	1	29	-1.0	-51.19	281.35	2.77	-48.42
O=C([O-])C1CC(CNS(=O)(=O)C2=CN=C3CCCCN23)C1	REAL300017643848	0	39	-1.0	-52.23	322.98	4.20	-48.03
COC1=C(F)C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1F	REAL300017643849	0	36	-1.0	-50.19	327.32	3.64	-46.55
COC1=CC(F)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1F	REAL300017643850	0	36	-1.0	-50.71	315.40	3.23	-47.48
CCCCCOC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C(C)C	REAL300017643851	0	57	-1.0	-50.65	455.91	8.71	-41.94
COC1=CC(C(C)C)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C	REAL300017643852	0	48	-1.0	-50.57	384.92	6.22	-44.35
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643853	0	42	-1.0	-52.21	342.61	5.34	-46.87
CCOCCOC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1C(C)C	REAL300017643854	0	55	-1.0	-52.85	446.89	6.57	-46.28
CC1=CSC(C)=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643855	0	35	-1.0	-49.25	304.37	4.80	-44.45
CC1CC2=CC=CC(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=C2O1	REAL300017643856	0	40	-1.0	-53.41	332.36	4.72	-48.69
CC(C)(C)C1=NC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)S1	REAL300017643857	0	40	-1.0	-50.44	350.12	3.76	-46.68
N#CC1(C2=CC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=C2)CC1	REAL300017643858	0	40	-1.0	-55.99	349.69	6.31	-49.68
COC1=C(F)C=CC(F)=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643859	0	36	-1.0	-52.09	317.91	4.76	-47.33
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-]CC1CC(C(=O)[O-])C1	REAL300017643859	1	35	-2.0	-110.37	315.69	4.38	-105.99
CC1=C(Br)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C(C)S1	REAL300017643860	0	35	-1.0	-48.74	325.69	5.47	-43.27
CC1=CC(Cl)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(Br)=C1	REAL300017643861	0	35	-1.0	-50.49	327.17	6.09	-44.40
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=C21	REAL300017643862	0	49	-1.0	-60.50	391.44	6.20	-54.30
O=C([O-])C1CC(CNS(=O)(=O)C2=C(Cl)C=CC3=C2OCCO3)C1	REAL300017643863	0	38	-1.0	-53.32	333.69	4.66	-48.66
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=C21	REAL300017643864	0	46	-1.0	-54.73	378.58	5.58	-49.15
O=C([O-])C1CC(CNS(=O)(=O)C2=CSC=C2Cl)C1	REAL300017643865	0	29	-1.0	-49.58	276.22	3.10	-46.48
CN1N=C(Br)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643866	0	32	-1.0	-51.75	304.27	2.24	-49.51
O=C([O-])C1CC(CNS(=O)(=O)C2=CN=CC(C(F)(F)F)=C2)C1	REAL300017643867	0	34	-1.0	-49.99	315.59	3.29	-46.70
CC1=NN2C=CC=NC2=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643868	0	37	-1.0	-60.90	322.14	3.70	-57.20
O=C([O-])C1CC(CNS(=O)(=O)N2C[C@@H]3CCC[C@@H]3C2)C1	REAL300017643869	0	41	-1.0	-52.56	327.99	4.13	-48.43
O=C([O-])C1CC(CNS(=O)(=O)C2=CNC3=CC(Br)=CC=C23)C1	REAL300017643870	0	36	-1.0	-52.96	329.28	4.34	-48.62
O=C([O-])C1CC(CNS(=O)(=O)C2=CC3=NON=C3C=C2)C1	REAL300017643871	0	33	-1.0	-49.77	296.33	2.88	-46.89
O=C([O-])C1CC(CNS(=O)(=O)C2=CC3=CC=CC=C3S2)C1	REAL300017643872	0	35	-1.0	-51.51	320.29	5.53	-45.98
O=C([O-])C1CC(CNS(=O)(=O)C2=CNC3=C(Br)C=CC=C23)C1	REAL300017643873	0	36	-1.0	-52.48	329.34	4.33	-48.15
O=C([O-])C1CC(CNS(=O)(=O)C2=CN=C3NC=C(Cl)C=C23)C1	REAL300017643874	0	35	-1.0	-59.01	326.35	3.80	-55.21
CN1N=C(C2CC2)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643875	0	39	-1.0	-50.71	333.39	3.81	-46.90
CC1=CC(C)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(C)=C1F	REAL300017643876	0	41	-1.0	-48.91	331.75	6.23	-42.68
COC1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1OC	REAL300017643877	0	40	-1.0	-54.02	338.88	3.91	-50.11
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C3OCCNC(=O)C3=C2)C1	REAL300017643878	0	41	-1.0	-57.38	349.77	1.32	-56.06
N#CC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1Br	REAL300017643879	0	33	-1.0	-51.11	321.97	4.99	-46.12
O=C([O-])C1CC(CNS(=O)(=O)C2=COC3=CC=CC=C23)C1	REAL300017643880	0	35	-1.0	-52.59	304.37	4.05	-48.54
COC1=CC=C(F)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1OC	REAL300017643881	0	40	-1.0	-53.51	340.88	4.41	-49.10
COC(=O)C1=C(Br)OC(S(=O)(=O)[N-]CC2CC(C(=O)[O-])C2)=C1	REAL300017643882	0	34	-2.0	-99.92	337.87	3.10	-96.82
COC(=O)C1=C(Br)OC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643882	1	35	-1.0	-53.58	340.95	3.49	-50.09
CN1C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(C2CCCC2)=N1	REAL300017643883	0	45	-1.0	-52.69	355.85	4.39	-48.30
N#CC1=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C2=CC=CC=C2S1	REAL300017643884	0	36	-1.0	-53.97	332.30	6.02	-47.95
O=C([O-])C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC=C1OC(F)(F)F	REAL300017643885	0	38	-2.0	-104.15	353.69	5.20	-98.95
CN1C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(C2CC2)=N1	REAL300017643886	0	39	-1.0	-53.58	325.09	3.47	-50.11
O=C([O-])C1CC(CNC(=O)CC2=C(Cl)C=CC=C2Cl)C1	REAL300017643887	0	34	-1.0	-51.29	315.40	7.74	-43.55
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(OC(F)F)C=C2)C1	REAL300017643888	0	36	-1.0	-52.67	320.69	3.67	-49.00
O=C([O-])C1CC(CNS(=O)(=O)C2=CNC3=CC=C(Br)C=C23)C1	REAL300017643889	0	36	-1.0	-54.17	329.39	4.36	-49.81
O=C([O-])C1CC(CNS(=O)(=O)C2=C(F)C=CC3=C2OCO3)C1	REAL300017643890	0	35	-1.0	-54.44	310.88	3.31	-51.13
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=C(F)C=CC3=C2OCO3)C1	REAL300017643890	1	34	-2.0	-113.99	308.67	2.94	-111.05
CN1N=NC2=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=CC=C21	REAL300017643891	0	37	-1.0	-59.09	319.79	2.51	-56.58
O=C([O-])C1CC(CNS(=O)(=O)C2=CC(Cl)=CC(Cl)=C2[O-])C1	REAL300017643892	0	32	-2.0	-93.61	313.60	3.78	-89.83
CC1=CC(C)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1Br	REAL300017643893	0	38	-1.0	-49.49	335.74	6.19	-43.30
CC1(C)CCCN(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C1	REAL300017643894	0	43	-1.0	-50.16	335.99	4.50	-45.66
O=C([O-])C1CC(CNS(=O)(=O)C2=CC3=CC(F)=CC(Cl)=C3OC2)C1	REAL300017643895	0	38	-1.0	-51.20	349.67	5.23	-45.97
O=C([O-])C1CC(CNS(=O)(=O)C2=C3C=COC3=C(F)C=C2)C1	REAL300017643896	0	35	-1.0	-52.77	304.39	3.98	-48.79
CN1C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(C2CCC2)=N1	REAL300017643897	0	42	-1.0	-52.88	338.86	3.89	-48.99
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643898	0	50	-1.0	-50.24	395.66	8.10	-42.14
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC(C(F)(F)C(F)(F)F)=C2)C1	REAL300017643899	0	38	-1.0	-52.34	353.52	6.00	-46.34
O=C([O-])C1CC(CNS(=O)(=O)C2=C(Cl)SC=C2)C1	REAL300017643900	0	29	-1.0	-49.17	276.81	3.22	-45.95
O=C([O-])C1CC(CNS(=O)(=O)C2=CN(CC3CCC3)N=C2)C1	REAL300017643901	0	42	-1.0	-54.12	355.42	4.73	-49.39
O=C([O-])C1CC(CNS(=O)(=O)C2=C(C3CC3)C=CS2)C1	REAL300017643902	0	36	-1.0	-50.54	317.36	5.34	-45.20
O=C([O-])C1CC(CNS(=O)(=O)C2=CC(Cl)=CC=C2OCC2CC2)C1	REAL300017643903	0	43	-1.0	-51.76	369.18	6.83	-44.93
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643904	0	45	-1.0	-58.28	371.25	2.50	-55.78
COC1=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C2=NC=CC=C2C=C1	REAL300017643905	0	41	-1.0	-60.79	346.88	5.31	-55.48
CCCC1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643906	0	41	-1.0	-52.63	346.71	6.33	-46.30
COC(=O)C1=NN(C)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643907	0	38	-1.0	-55.77	338.60	2.46	-53.31
N#CC1=CC=C(F)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643908	0	33	-1.0	-51.49	293.43	3.91	-47.58
CN1N=C2CCCC2=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643909	0	39	-1.0	-51.83	326.15	3.65	-48.18
O=C([O-])C1CC(CNS(=O)(=O)C2=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300017643910	0	36	-1.0	-53.05	338.76	5.46	-47.59
COC(=O)C1=CC2=CC=C(S(=O)(=O)NCC3CC(C(=O)[O-])C3)C=C2C=C1	REAL300017643911	0	44	-1.0	-53.66	382.13	7.00	-46.66
CC(C)(C)N1N=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643912	0	41	-1.0	-51.32	324.95	3.57	-47.75
CC(C)(C)N1C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=N1	REAL300017643913	0	41	-1.0	-53.56	345.96	3.80	-49.76
O=C([O-])C1CC(CNS(=O)(=O)C2=CNN=C2C2CCC2)C1	REAL300017643914	0	39	-1.0	-52.24	330.32	3.16	-49.08
CC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CN=C1C(F)(F)F	REAL300017643915	0	37	-1.0	-51.38	332.37	3.91	-47.47
O=C([O-])C1CC(CNS(=O)(=O)C2=CC(F)=CC(C(F)(F)F)=C2)C1	REAL300017643916	0	35	-1.0	-48.85	326.92	5.18	-43.67
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(CF)C=C2)C1	REAL300017643917	0	35	-1.0	-52.01	309.44	4.91	-47.10
O=C([O-])C1CC(CNS(=O)(=O)C2=C(C(F)(F)F)SC=C2)C1	REAL300017643918	0	32	-1.0	-51.84	302.18	4.60	-47.24
O=C([O-])C1CC(CNS(=O)(=O)C2=CSC(C(F)(F)F)=C2)C1	REAL300017643919	0	32	-1.0	-50.73	313.19	4.19	-46.54
O=C([O-])C1CC(CNS(=O)(=O)N2CCC(F)(F)CC2)C1	REAL300017643920	0	37	-1.0	-50.52	309.08	3.28	-47.24
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(C(F)(F)F)C(Cl)=C2)C1	REAL300017643921	0	35	-1.0	-49.31	333.35	5.52	-43.79
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC=C2C(F)F)C1	REAL300017643922	0	35	-1.0	-51.85	302.39	5.42	-46.43
CCCC(=O)C1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643923	0	43	-1.0	-58.89	366.04	6.13	-52.76
O=C([O-])C1CC(CNS(=O)(=O)C2=CC3=CC=CC=C3CCC2)C1	REAL300017643924	0	43	-1.0	-53.36	351.95	7.16	-46.20
CC1(C)OC(=O)C2=CC(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=CC=C21	REAL300017643925	0	42	-1.0	-56.53	361.69	5.78	-50.75
O=C([O-])C1CC(CNS(=O)(=O)C2=CC3=CC(Cl)=CC=C3OC2)C1	REAL300017643926	0	38	-1.0	-53.06	344.78	5.15	-47.91
O=C([O-])C1CC(CNS(=O)(=O)N2CC3=CC=CC=C3C2)C1	REAL300017643927	0	38	-1.0	-50.74	323.90	4.54	-46.20
N#CC1=CC=C(OC(F)F)C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643928	0	37	-1.0	-54.11	332.47	4.60	-49.51
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643929	0	42	-1.0	-50.96	377.65	4.87	-46.09
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(N3C(=O)CCC3=O)N=C2)C1	REAL300017643930	0	41	-1.0	-61.28	355.59	4.07	-57.21
O=C([O-])C1CC(CNS(=O)(=O)C2=CSC=C2C(F)(F)F)C1	REAL300017643931	0	32	-1.0	-52.87	300.64	4.52	-48.35
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC(C3CC3)=C2)C1	REAL300017643932	0	39	-1.0	-52.69	331.54	6.23	-46.46
COC1=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=CS1	REAL300017643933	0	33	-1.0	-52.06	297.26	2.60	-49.46
O=C([O-])C1CC(CNS(=O)(=O)C2=CC(F)=CC=C2C(F)(F)F)C1	REAL300017643934	0	35	-1.0	-51.36	312.78	5.73	-45.63
COC(=O)C1=C(C)SC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643935	0	38	-1.0	-51.42	347.62	4.45	-46.97
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(C3CC3)C=C2F)C1	REAL300017643936	0	39	-1.0	-50.62	328.94	5.96	-44.66
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=NN2C2CCCC2)C1	REAL300017643937	0	42	-1.0	-50.38	347.48	4.63	-45.75
CCC(C)N1N=CC=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643938	0	41	-1.0	-50.14	341.40	3.99	-46.15
CNC(=O)NC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643939	0	41	-1.0	-58.63	352.67	1.61	-57.02
CS(=O)(=O)C1=CSC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643940	0	35	-1.0	-58.81	335.39	0.59	-58.22
CN(C1CCCCCC1)S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643941	0	46	-1.0	-49.52	347.07	4.90	-44.62
COC1=CC(F)=C(F)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643942	0	36	-1.0	-51.13	314.66	4.04	-47.09
CN1C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(C2CCOCC2)=N1	REAL300017643943	0	46	-1.0	-53.31	379.94	3.22	-50.09
CC(F)(F)C1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643944	0	38	-1.0	-53.01	335.53	5.65	-47.36
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC(OC(F)F)=C2)C1	REAL300017643945	0	36	-1.0	-53.16	320.71	3.68	-49.48
O=C([O-])C1CC(CNS(=O)(=O)N2CCC(C3=CC=CC=C3)CC2)C1	REAL300017643946	0	47	-1.0	-51.18	376.95	6.76	-44.42
COC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)S1	REAL300017643947	0	33	-1.0	-50.31	305.23	2.54	-47.77
CC1=CC(C)=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C2=NC=CC=C12	REAL300017643948	0	43	-1.0	-56.28	352.87	6.38	-49.90
O=C([O-])C1CC(CNS(=O)(=O)N2CCC(C(F)(F)F)CC2)C1	REAL300017643949	0	40	-1.0	-51.71	336.97	4.21	-47.50
O=C([O-])C1CC(CNS(=O)(=O)C2=CN(CCF)N=C2)C1	REAL300017643950	0	35	-1.0	-52.71	314.12	2.80	-49.91
CCOCC1=CC=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643951	0	42	-1.0	-54.19	359.24	4.81	-49.38
O=C([O-])C1=C(F)C=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1F	REAL300017643952	0	34	-2.0	-104.92	310.81	4.41	-100.51
O=C([O-])C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC(F)=C1F	REAL300017643953	0	34	-2.0	-100.89	320.73	4.75	-96.14
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643954	0	42	-1.0	-51.08	363.16	5.17	-45.91
O=C([O-])C1CC(CNS(=O)(=O)C2=CN(C3CCCCC3)N=C2)C1	REAL300017643955	0	45	-1.0	-51.63	367.84	5.04	-46.59
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(OC3=CC=CC=C3)C=C2)C1	REAL300017643956	0	43	-1.0	-51.79	370.13	6.94	-44.85
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC=C2CF)C1	REAL300017643957	0	35	-1.0	-52.23	301.63	5.16	-47.07
CC1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=CC(C)=C1Br	REAL300017643958	0	38	-1.0	-49.66	339.15	5.84	-43.82
CCN1N=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1Cl	REAL300017643959	0	35	-1.0	-50.20	314.52	2.65	-47.55
O=C([O-])C1CC(CNS(=O)(=O)C=CC2=CC=CC=C2Br)C1	REAL300017643960	0	36	-1.0	-52.74	331.62	5.79	-46.95
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)NCC1CC(C(=O)[O-])C1)=C2	REAL300017643961	0	38	-1.0	-51.51	366.54	5.32	-46.19
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=C(F)C=C(Br)C=C2F)C1	REAL300017643962	0	31	-2.0	-105.71	309.03	4.62	-101.09
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(C(F)(F)F)N=C2F)C1	REAL300017643963	0	34	-1.0	-50.95	315.32	3.04	-47.91
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=CC=C(C(F)(F)F)N=C2F)C1	REAL300017643963	1	33	-2.0	-102.86	320.24	2.99	-99.87
O=C([O-])C1CC(CNS(=O)(=O)C2=C(F)C=CC3=CN=C(Cl)C=C32)C1	REAL300017643964	0	37	-1.0	-57.67	337.91	5.27	-52.40
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC3=CN=C(Cl)C=C32)C1	REAL300017643965	0	37	-1.0	-57.73	334.59	5.09	-52.64
CC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C2=CC=CC=C12	REAL300017643966	0	41	-1.0	-53.51	340.16	6.98	-46.53
COC1=CC=C(Br)C(F)=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643967	0	36	-1.0	-53.51	333.31	5.10	-48.41
COC1=CC=C(Br)C(F)=C1S(=O)(=O)[N-]CC1CC(C(=O)[O-])C1	REAL300017643967	1	35	-2.0	-114.67	331.09	4.72	-109.95
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(OCCF)C=C2)C1	REAL300017643968	0	39	-1.0	-53.72	339.38	4.47	-49.25
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=CC=C21	REAL300017643969	0	46	-1.0	-53.16	386.04	5.61	-47.55
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(F)C(Cl)=C2F)C1	REAL300017643970	0	32	-1.0	-49.46	301.75	4.40	-45.06
O=C([O-])C1CC(C[N-]S(=O)(=O)C2=CC=C(F)C(Cl)=C2F)C1	REAL300017643970	1	31	-2.0	-103.11	306.77	4.32	-98.79
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)O1	REAL300017643971	0	38	-1.0	-61.09	345.10	0.39	-60.70
CN1C=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C(C2=CC=CC=C2)=N1	REAL300017643972	0	42	-1.0	-52.75	348.75	5.01	-47.74
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(NC(=O)C(F)(F)F)C=N2)C1	REAL300017643973	0	38	-1.0	-53.55	350.13	1.69	-51.86
O=C([O-])C1CC(CNS(=O)(=O)C=CC2=CC=C(F)C=C2)C1	REAL300017643974	0	36	-1.0	-51.59	319.76	5.34	-46.25
O=C([O-])C1CC(CNS(=O)(=O)C=CC2=CC=CC(Br)=C2)C1	REAL300017643975	0	36	-1.0	-53.43	335.52	5.91	-47.52
O=C([O-])C1CC(CNS(=O)(=O)C=CC2=CC=C(Br)C=C2)C1	REAL300017643976	0	36	-1.0	-51.14	334.65	5.90	-45.24
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(C3CC3)S2)C1	REAL300017643977	0	36	-1.0	-50.23	325.27	5.40	-44.83
COC(=O)C1CCCCN1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643978	0	43	-1.0	-55.30	343.49	4.75	-50.55
CC1(C)CCC(C)(C)C2=CC(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=CC=C21	REAL300017643979	0	54	-1.0	-50.50	411.03	8.27	-42.23
N#CC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017643980	0	35	-1.0	-57.80	326.90	4.91	-52.89
COC1=CC=C(C=C(C)S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643981	0	43	-1.0	-51.88	353.88	4.94	-46.94
COC(=O)C=CC1=CC=C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)C=C1	REAL300017643982	0	42	-1.0	-54.15	368.13	5.99	-48.16
CCOC(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=NN1	REAL300017643983	0	38	-1.0	-52.26	339.67	1.95	-50.31
CCOC(=O)C1=N[N-]C(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1	REAL300017643983	1	37	-2.0	-93.02	338.13	1.75	-91.27
CCOC(=O)C1=CC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=N[N-]1	REAL300017643983	1	37	-2.0	-92.92	338.23	1.76	-91.16
COC1=CSC(S(=O)(=O)NCC2CC(C(=O)[O-])C2)=C1OC	REAL300017643984	0	37	-1.0	-52.61	335.33	2.78	-49.83
CC1(C)[C@@H]2CC[C@@]1(C)CN(C(=O)NCC1CC(C(=O)[O-])C1)C2	REAL300017643985	0	49	-1.0	-52.95	351.38	8.65	-44.30
O=C([O-])C1CC(CNS(=O)(=O)N2C[C@@H]3CCCC[C@@H]3C2)C1	REAL300017643986	0	44	-1.0	-48.53	343.15	4.56	-43.97
CN(CCC1=CC=CC=C1)S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643987	0	43	-1.0	-53.59	362.26	6.02	-47.57
O=C([O-])C1CC(CNC(=O)N(C2=CC=CC=C2)C2=CC=CC=C2)C1	REAL300017643988	0	43	-1.0	-52.51	357.34	10.81	-41.70
O=C([O-])C1CC(CNC(=O)N2CCC(CC3=CC=CC=C3)CC2)C1	REAL300017643989	0	49	-1.0	-48.10	377.55	10.23	-37.87
CC(C)(C)OC(=O)N1CCN(C(=O)NCC2CC(C(=O)[O-])C2)CC1	REAL300017643990	0	50	-1.0	-49.53	382.18	6.77	-42.76
CN(C(=O)NCC1CC(C(=O)[O-])C1)C1CCS(=O)(=O)C1	REAL300017643991	0	39	-1.0	-60.36	319.83	2.70	-57.66
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)NCC1CC(C(=O)[O-])C1	REAL300017643992	0	51	-1.0	-56.00	398.58	7.35	-48.65
COC(=O)C1CN(C(=O)NCC2CC(C(=O)[O-])C2)CCO1	REAL300017643993	0	40	-1.0	-49.31	326.28	5.07	-44.24
COC1=C(Br)C=CC(F)=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643994	0	36	-1.0	-51.11	332.09	5.33	-45.78
COC1=C(Br)C=CC(F)=C1S(=O)(=O)[N-]CC1CC(C(=O)[O-])C1	REAL300017643994	1	35	-2.0	-109.73	329.88	4.96	-104.77
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC(Cl)=C2OC(F)F)C1	REAL300017643995	0	36	-1.0	-52.81	330.24	4.84	-47.97
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=C(F)C(OC(F)F)=C2)C1	REAL300017643996	0	36	-1.0	-52.24	326.94	3.74	-48.50
CN1N=C2C=CC=CC2=C1S(=O)(=O)NCC1CC(C(=O)[O-])C1	REAL300017643997	0	38	-1.0	-52.03	325.85	4.04	-47.99
CN1C=CC2=CC(S(=O)(=O)NCC3CC(C(=O)[O-])C3)=CC=C21	REAL300017643998	0	39	-1.0	-54.75	335.16	5.86	-48.89
O=C([O-])C1CC(CNS(=O)(=O)C2=CC=CC(F)=C2C(F)(F)F)C1	REAL300017643999	0	35	-1.0	-55.61	311.02	5.65	-49.96
O=C([O-])C1CC(CNS(=O)(=O)C2=CC(Cl)=C3OCCCOC3=C2)C1	REAL300017644000	0	41	-1.0	-51.20	360.32	4.59	-46.61
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Cl)C=C2F)CC1	REAL300017666690	0	33	-1.0	-44.43	308.64	5.29	-39.14
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Cl)C=C2C(F)(F)F)CC1	REAL300017666691	0	36	-1.0	-45.33	334.58	6.82	-38.51
N#CC1=CC=CC=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666692	0	34	-1.0	-48.31	295.34	4.69	-43.62
CC1=CC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=CC=C1Br	REAL300017666693	0	36	-1.0	-42.91	327.98	6.02	-36.89
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC=C2Br)CC1	REAL300017666694	0	33	-1.0	-45.41	298.64	5.21	-40.20
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(OC(F)(F)F)C=C2)CC1	REAL300017666695	0	37	-1.0	-43.10	335.44	4.59	-38.51
CC1=C(C)C(C)=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C(C)=C1C	REAL300017666696	0	48	-1.0	-43.87	358.44	7.61	-36.26
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3OCCCOC3=C2)CC1	REAL300017666697	0	42	-1.0	-46.45	351.34	4.78	-41.67
CC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1[N+](=O)[O-]	REAL300017666698	0	38	-1.0	-47.47	332.66	6.04	-41.43
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Br)S2)CC1	REAL300017666699	0	30	-1.0	-41.69	303.30	4.58	-37.11
CC1=CC(C(C)(C)C)=CC(C)=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666700	0	51	-1.0	-42.52	385.78	8.45	-34.07
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C3CCCCC3)C=C2)CC1	REAL300017666701	0	49	-1.0	-43.34	391.33	8.61	-34.73
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300017666702	0	36	-1.0	-43.28	328.19	5.80	-37.48
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3CCCCC3=C2)CC1	REAL300017666703	0	43	-1.0	-44.45	351.22	7.33	-37.12
COC1=CC=C(OC)C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1	REAL300017666704	0	41	-1.0	-45.38	341.71	4.00	-41.38
COC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1OC	REAL300017666705	0	41	-1.0	-46.41	347.22	4.05	-42.36
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3CCCC3=C2)CC1	REAL300017666706	0	40	-1.0	-44.62	334.02	6.75	-37.87
CC1=NOC(C)=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666707	0	35	-1.0	-44.34	300.58	3.72	-40.62
COC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C(OC)=C1	REAL300017666708	0	41	-1.0	-45.14	341.74	4.02	-41.12
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC=CC=C3CC2)CC1	REAL300017666709	0	41	-1.0	-44.70	343.06	7.24	-37.46
CC1=CC(Cl)=C(C)C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1Cl	REAL300017666710	0	39	-1.0	-41.79	341.80	7.02	-34.77
CCC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1	REAL300017666711	0	39	-1.0	-43.59	332.35	6.24	-37.35
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=CC=C2F)CC1	REAL300017666712	0	33	-1.0	-44.02	297.33	4.83	-39.19
COC1=CC=C(C)C=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666713	0	40	-1.0	-46.45	334.46	5.29	-41.16
CC1=CC=C(Br)C=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666714	0	36	-1.0	-41.53	314.42	5.74	-35.79
COC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1NC(C)=O	REAL300017666715	0	44	-1.0	-52.60	372.57	3.17	-49.43
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N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C3OC=CC3=CC=C2)CC1	REAL300017666731	0	36	-1.0	-47.02	315.45	5.13	-41.89
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N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3CCOC3=C2)CC1	REAL300017666742	0	38	-1.0	-47.69	325.22	4.68	-43.01
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N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3OCCC(=O)C3=C2)CC1	REAL300017666744	0	40	-1.0	-49.08	344.49	4.59	-44.49
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3SC(Cl)=NC3=C2)CC1	REAL300017666745	0	35	-1.0	-45.52	336.66	4.77	-40.75
COC1=CC(OC)=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1Cl	REAL300017666746	0	41	-1.0	-44.10	357.55	4.57	-39.53
COC1=CC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=CC=C1Cl	REAL300017666747	0	37	-1.0	-43.84	334.06	4.69	-39.15
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=C(C=C2F)NC(=O)O3)CC1	REAL300017666748	0	36	-1.0	-45.07	321.95	2.22	-42.85
COC(=O)CC1=CC(OC)=CC=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666749	0	46	-1.0	-49.79	387.30	6.28	-43.51
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=C2OC(F)(F)O3)CC1	REAL300017666750	0	36	-1.0	-47.67	324.08	3.84	-43.83
CC1=CC=CC(Cl)=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666751	0	36	-1.0	-43.28	307.22	5.99	-37.29
N#CC1(C(=O)[O-])CCN(S(=O)(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)CC1	REAL300017666752	0	40	-1.0	-44.67	340.21	6.94	-37.73
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CCOCC2CCCC2)CC1	REAL300017666753	0	46	-1.0	-45.04	373.25	5.31	-39.73
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=CC=C2OC(F)F)CC1	REAL300017666754	0	37	-1.0	-43.66	328.41	5.05	-38.61
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=C2OCC3)CC1	REAL300017666755	0	38	-1.0	-45.04	322.14	4.71	-40.33
COC(=O)CC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1F	REAL300017666756	0	42	-1.0	-49.50	370.86	6.32	-43.18
CC1=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C2=CC=CC(C)=C2S1	REAL300017666757	0	42	-1.0	-44.81	355.62	7.64	-37.17
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=CC=C2OC(F)F)CC1	REAL300017666758	0	37	-1.0	-43.45	338.75	5.49	-37.96
CC1=CC(F)=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C(F)=C1	REAL300017666759	0	36	-1.0	-44.90	319.39	5.75	-39.15
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CCOCC2CC2)CC1	REAL300017666760	0	40	-1.0	-45.28	339.55	4.14	-41.14
N#CC1=CC=C(CS(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1	REAL300017666761	0	37	-1.0	-49.14	333.15	5.94	-43.20
CN(C)C(=O)C1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1	REAL300017666762	0	43	-1.0	-48.00	361.99	4.63	-43.37
COC1=CC=CC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1	REAL300017666763	0	37	-1.0	-45.89	318.00	4.14	-41.75
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC(Cl)=C2)CC1	REAL300017666764	0	36	-1.0	-45.79	329.99	6.06	-39.73
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=CC=C2F)CC1	REAL300017666765	0	33	-1.0	-43.73	307.66	5.29	-38.44
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(C(=O)NC3CC3)=C2)CC1	REAL300017666766	0	44	-1.0	-52.40	376.56	4.81	-47.59
COC1=CC=C(F)C=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666767	0	37	-1.0	-43.42	318.64	4.76	-38.66
CCC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1[N+](=O)[O-]	REAL300017666768	0	41	-1.0	-47.40	350.91	6.66	-40.74
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=CN=CC=C32)CC1	REAL300017666769	0	38	-1.0	-49.48	320.51	5.07	-44.41
CC(=O)NC1=NC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)S1	REAL300017666770	0	36	-1.0	-52.05	333.49	2.32	-49.73
CC(=O)[N-]C1=NC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)S1	REAL300017666770	1	35	-2.0	-87.69	331.10	1.19	-86.50
COC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=N1	REAL300017666771	0	36	-1.0	-45.70	316.58	1.53	-44.17
CC1=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C(C(=O)[O-])S1	REAL300017666772	0	35	-2.0	-95.91	317.74	4.95	-90.96
CC1C(=O)NC2=CC=C(S(=O)(=O)N3CCC(C#N)(C(=O)[O-])CC3)C=C21	REAL300017666773	0	41	-1.0	-46.47	351.50	3.89	-42.58
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3OCC(=O)NC3=C2)CC1	REAL300017666774	0	39	-1.0	-47.10	339.24	2.06	-45.04
CC(C)CCC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1	REAL300017666775	0	48	-1.0	-43.31	392.93	8.31	-35.00
CC(=O)N1CCC2=CC(S(=O)(=O)N3CCC(C#N)(C(=O)[O-])CC3)=CC=C21	REAL300017666776	0	44	-1.0	-52.27	367.42	5.86	-46.41
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3OCCC3=C2)CC1	REAL300017666777	0	38	-1.0	-45.16	324.43	4.69	-40.47
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(N3CCCC3=O)C=C2)CC1	REAL300017666778	0	44	-1.0	-51.32	367.28	5.92	-45.40
N#CC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1C(F)(F)F	REAL300017666779	0	37	-1.0	-45.99	345.21	6.02	-39.97
CN1C(=O)CC2=CC(S(=O)(=O)N3CCC(C#N)(C(=O)[O-])CC3)=CC=C21	REAL300017666780	0	41	-1.0	-47.27	351.82	5.29	-41.98
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3OC(=O)C=CC3=C2)CC1	REAL300017666781	0	38	-1.0	-48.91	336.32	6.33	-42.58
CN1C(=O)OC2=CC(S(=O)(=O)N3CCC(C#N)(C(=O)[O-])CC3)=CC=C21	REAL300017666782	0	39	-1.0	-49.49	342.63	4.80	-44.69
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC=C(Cl)N=C3C=C2)CC1	REAL300017666783	0	38	-1.0	-46.42	346.35	5.66	-40.76
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(OC(F)(F)F)=C2)CC1	REAL300017666784	0	37	-1.0	-43.52	334.50	4.63	-38.89
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=CC(F)=C2)CC1	REAL300017666785	0	33	-1.0	-42.25	301.34	4.97	-37.28
CC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)S1	REAL300017666786	0	33	-1.0	-43.55	303.28	4.61	-38.94
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2Cl)CC1	REAL300017666787	0	35	-1.0	-44.28	323.20	5.71	-38.57
CC(=O)NCC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)S1	REAL300017666788	0	40	-1.0	-47.95	364.28	3.01	-44.94
CC(=O)NC1=CC=C(C)C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1	REAL300017666789	0	43	-1.0	-50.92	349.47	4.00	-46.92
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)SC(Cl)=C2)CC1	REAL300017666790	0	30	-1.0	-39.73	302.65	4.62	-35.11
CC(C)(C)C(=O)NC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1	REAL300017666791	0	49	-1.0	-48.56	404.60	5.73	-42.83
CC(=O)N1CCCC2=CC(S(=O)(=O)N3CCC(C#N)(C(=O)[O-])CC3)=CC=C21	REAL300017666792	0	47	-1.0	-52.26	380.07	6.40	-45.86
COC(=O)C1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1	REAL300017666793	0	39	-1.0	-45.87	344.24	5.48	-40.39
CNC(=O)C1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1	REAL300017666794	0	40	-1.0	-49.07	345.92	3.10	-45.97
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(N)=O)C=C2)CC1	REAL300017666795	0	37	-1.0	-48.90	323.96	1.60	-47.30
CC(=O)N1C2=CC=C(S(=O)(=O)N3CCC(C#N)(C(=O)[O-])CC3)C=C2CC1C	REAL300017666796	0	47	-1.0	-51.92	383.05	6.43	-45.49
COC(=O)C1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)S1	REAL300017666797	0	36	-1.0	-44.11	337.56	4.60	-39.51
N#CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCCCCC2)CC1	REAL300017666798	0	41	-1.0	-43.81	321.41	4.93	-38.88
CCOC(=O)C1=CNN=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666799	0	39	-1.0	-51.43	338.87	3.31	-48.12
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3NC(=O)C(=O)NC3=C2)CC1	REAL300017666800	0	39	-1.0	-51.01	345.05	1.84	-49.17
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=C(C=C2Cl)NC(=O)CO3)CC1	REAL300017666801	0	39	-1.0	-46.98	345.63	2.26	-44.72
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CC1=CC2=CC=CC(S(=O)(=O)N3CCC(C#N)(C(=O)[O-])CC3)=C2N=C1	REAL300017666803	0	41	-1.0	-48.99	345.04	6.52	-42.47
COC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C([N+](=O)[O-])=C1	REAL300017666804	0	39	-1.0	-51.59	336.85	5.79	-45.80
COC1=CC(Cl)=CC=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666805	0	37	-1.0	-42.67	329.02	5.23	-37.44
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N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(S(N)(=O)=O)=C2)CC1	REAL300017666807	0	38	-1.0	-50.89	342.70	-0.19	-51.08
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N#CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCOCC2)CC1	REAL300017666809	0	36	-1.0	-44.70	298.86	1.58	-43.12
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=C(F)C=C2)CC1	REAL300017666810	0	36	-1.0	-47.10	318.67	5.62	-41.48
CC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C(Cl)=C1	REAL300017666811	0	36	-1.0	-45.87	316.37	5.70	-40.17
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3NC(=O)NC(=O)C3=C2)CC1	REAL300017666812	0	39	-1.0	-50.27	344.00	1.22	-49.05
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)N=C3SC=CN32)CC1	REAL300017666813	0	33	-1.0	-47.37	321.81	4.94	-42.43
CS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1	REAL300017666814	0	39	-1.0	-53.34	350.16	2.32	-51.02
CN1C(=O)C2=CC=C(S(=O)(=O)N3CCC(C#N)(C(=O)[O-])CC3)C=C2C1=O	REAL300017666815	0	40	-1.0	-46.94	354.17	4.10	-42.84
CN(CC1=C(F)C=CC=C1Cl)S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666816	0	41	-1.0	-45.17	356.77	6.27	-38.90
N#CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCCCC2)CC1	REAL300017666817	0	38	-1.0	-43.24	307.10	4.01	-39.23
CC1=CC(F)=CC=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666818	0	36	-1.0	-42.58	302.31	5.31	-37.27
N#CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCC3=CC=CC=C3C2)CC1	REAL300017666819	0	42	-1.0	-44.69	345.23	6.14	-38.55
CC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C2=CC=CN=C12	REAL300017666820	0	41	-1.0	-46.38	339.64	5.79	-40.59
CC1=CC([N+](=O)[O-])=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1C	REAL300017666821	0	41	-1.0	-47.39	341.68	7.62	-39.77
CCOC(=O)C1CCCN(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C1	REAL300017666822	0	47	-1.0	-46.39	383.00	5.55	-40.84
CC1CCN(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)CC1	REAL300017666823	0	41	-1.0	-42.62	324.10	4.41	-38.21
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(F)C=C2Cl)CC1	REAL300017666824	0	33	-1.0	-43.80	301.37	5.10	-38.70
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(Cl)=CC=C2[N+](=O)[O-])CC1	REAL300017666825	0	35	-1.0	-46.81	319.51	6.90	-39.91
N#CC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666826	0	34	-1.0	-47.65	315.65	5.35	-42.30
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CNC(C(=O)N3CCCC3)=C2)CC1	REAL300017666827	0	45	-1.0	-53.69	374.43	4.18	-49.51
CS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1	REAL300017666828	0	39	-1.0	-52.07	349.22	2.36	-49.71
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC=C2C2=CC=CC=C2)CC1	REAL300017666829	0	43	-1.0	-48.36	361.95	8.80	-39.56
CC1CC(C)CN(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C1	REAL300017666830	0	44	-1.0	-43.12	340.01	5.25	-37.87
CCOC(=O)C1=CC=CC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1	REAL300017666831	0	42	-1.0	-48.39	365.10	6.43	-41.96
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(F)C(F)=C(F)C(F)=C2F)CC1	REAL300017666832	0	33	-1.0	-39.64	316.70	5.27	-34.37
CS(=O)(=O)CCCS(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666833	0	38	-1.0	-58.78	337.48	0.87	-57.91
COC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C(C)=C1C	REAL300017666834	0	43	-1.0	-43.60	338.66	5.04	-38.56
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=CC=C2Br)CC1	REAL300017666835	0	33	-1.0	-43.06	302.48	5.13	-37.93
CC1(C)C(=O)NC2=CC=C(S(=O)(=O)N3CCC(C#N)(C(=O)[O-])CC3)C=C21	REAL300017666836	0	44	-1.0	-46.19	371.85	4.34	-41.85
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=C(Br)C=C2)CC1	REAL300017666837	0	36	-1.0	-46.62	333.56	6.18	-40.44
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC=CN=C3C=C2)CC1	REAL300017666838	0	38	-1.0	-47.24	329.47	5.23	-42.01
COC1=CC(F)=CC(F)=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666839	0	37	-1.0	-44.14	327.11	5.26	-38.88
CC1=CC(C#N)=CC=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666840	0	37	-1.0	-45.60	316.62	5.57	-40.03
N#CC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C(F)=C1	REAL300017666841	0	34	-1.0	-46.55	312.62	5.16	-41.39
N#CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666842	0	37	-1.0	-45.62	334.57	5.70	-39.92
COC(=O)C1=CC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=CC=C1OC	REAL300017666843	0	43	-1.0	-48.65	370.63	5.54	-43.11
COC(=O)C1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1C	REAL300017666844	0	42	-1.0	-45.13	359.34	6.02	-39.11
COC(=O)CCN(C)S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666845	0	40	-1.0	-46.45	339.55	3.57	-42.88
CS(=O)(=O)N1CCN(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)CC1	REAL300017666846	0	43	-1.0	-53.76	362.38	0.50	-53.26
CN(C1CCOCC1)S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666847	0	42	-1.0	-43.58	336.36	2.89	-40.69
N#CC1(C(=O)[O-])CCN(S(=O)(=O)N2CC3CCC2C3)CC1	REAL300017666848	0	39	-1.0	-42.90	316.94	4.34	-38.56
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(N3CCOC3=O)C=C2)CC1	REAL300017666849	0	42	-1.0	-53.07	358.13	4.87	-48.20
CC1=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=NN1C1=CC=CC=N1	REAL300017666850	0	42	-1.0	-47.74	351.46	5.87	-41.87
CCN1N=C(C)C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1C	REAL300017666851	0	42	-1.0	-46.39	344.96	4.62	-41.77
CC(C)N1C=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=N1	REAL300017666852	0	39	-1.0	-46.34	333.28	3.93	-42.41
CC(C)CN1C=NC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1	REAL300017666853	0	42	-1.0	-49.49	353.02	5.82	-43.67
CC(C)N1C=NC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1	REAL300017666854	0	39	-1.0	-49.23	333.92	5.24	-43.99
CC(C)C1=NC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=CN1	REAL300017666855	0	39	-1.0	-48.58	333.28	3.26	-45.32
CC(C)(C)C1=CC=CC=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666856	0	45	-1.0	-42.42	338.79	7.52	-34.90
CN1N=NN=C1C1=CC=CC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1	REAL300017666857	0	41	-1.0	-54.49	354.54	4.26	-50.23
CC1=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C(N)=NO1	REAL300017666858	0	34	-1.0	-44.95	295.91	2.21	-42.74
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CCCOCC2=CC=CC=C2)CC1	REAL300017666859	0	46	-1.0	-48.93	389.28	6.39	-42.54
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CNC3=CC=CC(F)=C32)CC1	REAL300017666860	0	37	-1.0	-50.68	319.28	4.61	-46.07
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C3N=CSC3=CC=C2)CC1	REAL300017666861	0	35	-1.0	-50.07	318.95	4.36	-45.71
CC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=N1	REAL300017666862	0	35	-1.0	-46.50	306.01	3.66	-42.84
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)C=CC(F)=C2F)CC1	REAL300017666863	0	33	-1.0	-44.23	309.35	5.58	-38.65
CC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C(Cl)=N1	REAL300017666864	0	35	-1.0	-46.42	310.05	3.77	-42.65
N#CC1=CC(F)=CC=C1CS(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666865	0	37	-1.0	-48.28	338.04	5.84	-42.44
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=C(Cl)C(F)=C2)CC1	REAL300017666866	0	32	-1.0	-42.58	306.25	3.53	-39.05
COC1=NC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1Cl	REAL300017666867	0	36	-1.0	-43.52	331.76	2.07	-41.45
CC1=CC(CS(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=CC(C)=C1	REAL300017666868	0	42	-1.0	-45.47	356.27	6.92	-38.55
COCC1=CC=C(OC)C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1	REAL300017666869	0	44	-1.0	-45.31	367.35	4.43	-40.88
CNC(=O)C1=CC=C(CS(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1	REAL300017666870	0	43	-1.0	-53.16	368.68	3.84	-49.32
CC1=CC(F)=CC=C1CS(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666871	0	39	-1.0	-45.01	335.34	6.19	-38.82
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)C=C(F)C=C2Cl)CC1	REAL300017666872	0	33	-1.0	-39.89	314.76	6.07	-33.82
CC1CC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)CCO1	REAL300017666873	0	40	-1.0	-45.77	323.28	3.48	-42.29
CC(COC1CCCC1)CS(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666874	0	49	-1.0	-46.39	389.32	6.19	-40.20
CCOCC(C)CS(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666875	0	42	-1.0	-47.75	345.28	4.15	-43.60
CC(CC#N)N(C)S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666876	0	38	-1.0	-53.37	324.25	3.99	-49.38
COCCN(CCC#N)S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666877	0	42	-1.0	-49.68	356.25	3.45	-46.23
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(F)C(F)=CC(F)=C2F)CC1	REAL300017666878	0	33	-1.0	-42.98	309.59	5.24	-37.74
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC=CC=C3N=C2)CC1	REAL300017666879	0	38	-1.0	-48.22	330.59	5.21	-43.01
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC(Br)=C2)CC1	REAL300017666880	0	36	-1.0	-45.73	334.56	6.16	-39.57
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC(F)=C2F)CC1	REAL300017666881	0	36	-1.0	-48.85	324.88	5.64	-43.21
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(F)(F)F)N=C2Cl)CC1	REAL300017666882	0	35	-1.0	-45.31	328.18	4.17	-41.14
COC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666883	0	49	-1.0	-44.52	388.09	6.99	-37.53
CCN(CC(C)C#N)S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666884	0	41	-1.0	-46.05	336.79	4.94	-41.11
CC(C#N)CN(C)S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666885	0	38	-1.0	-46.97	323.52	3.77	-43.20
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=CS2)CC1	REAL300017666886	0	36	-1.0	-45.90	323.99	5.42	-40.48
CCC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1	REAL300017666887	0	41	-1.0	-50.70	359.29	6.41	-44.29
CC1=CC=C(CS(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1C	REAL300017666888	0	42	-1.0	-46.16	351.66	6.75	-39.41
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3OC(F)(F)OC3=C2)CC1	REAL300017666889	0	36	-1.0	-44.05	328.10	3.94	-40.11
CC1=C(C(=O)N(C)C)OC=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666890	0	43	-1.0	-49.68	358.96	3.63	-46.05
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=C3OCCC3=C2)CC1	REAL300017666891	0	44	-1.0	-48.46	369.65	6.16	-42.30
N#CCC1(CS(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)CC1	REAL300017666892	0	37	-1.0	-48.12	321.17	5.07	-43.05
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN=C3ON=C(C4CC4)C3=C2)CC1	REAL300017666893	0	41	-1.0	-47.43	359.66	3.40	-44.03
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=C(C=C2Cl)CCC3=O)CC1	REAL300017666894	0	39	-1.0	-47.56	341.06	5.96	-41.60
CC1=CC=C(CS(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C(F)=C1	REAL300017666895	0	39	-1.0	-46.99	339.99	6.26	-40.73
CC(C(=O)N(C)C)S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666896	0	39	-1.0	-54.50	322.65	3.10	-51.40
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2CC3=CC=CC=C3C2)CC1	REAL300017666897	0	46	-1.0	-47.67	377.25	8.13	-39.54
CC(C)(C)C1=CC(CS(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=NO1	REAL300017666898	0	44	-1.0	-47.72	371.38	5.56	-42.16
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2CCC2)CC1	REAL300017666899	0	39	-1.0	-45.51	322.08	5.39	-40.12
CC(C)(C)CCCS(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666900	0	44	-1.0	-45.51	350.58	5.79	-39.72
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CC2CCCS(=O)(=O)C2)CC1	REAL300017666901	0	42	-1.0	-55.85	350.85	2.00	-53.85
CCCC1=CC=C(Cl)C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1	REAL300017666902	0	42	-1.0	-44.66	360.71	7.33	-37.33
CC1=C(CCS(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)SC=N1	REAL300017666903	0	38	-1.0	-47.33	337.71	4.07	-43.26
COCC1(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)CC1	REAL300017666904	0	37	-1.0	-44.83	313.58	4.08	-40.75
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=CC=CC=C32)CC1	REAL300017666905	0	39	-1.0	-45.95	324.20	7.14	-38.81
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC=C2[N+](=O)[O-])CC1	REAL300017666906	0	38	-1.0	-51.80	331.35	6.58	-45.22
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C3=CC=CC=C3)C=C2)CC1	REAL300017666907	0	43	-1.0	-45.38	363.65	8.22	-37.16
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2Cl)CC1	REAL300017666908	0	36	-1.0	-43.73	333.71	6.03	-37.70
CC1=CC=C(F)C=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666909	0	36	-1.0	-41.92	299.52	5.19	-36.73
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(Cl)C=C(Cl)C=C2Cl)CC1	REAL300017666910	0	33	-1.0	-39.90	325.09	6.50	-33.40
CCC(C)(C)C1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1	REAL300017666911	0	48	-1.0	-43.42	379.90	7.59	-35.83
CC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1Cl	REAL300017666912	0	36	-1.0	-43.96	323.98	5.96	-38.00
CC(C)OC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1	REAL300017666913	0	43	-1.0	-44.55	358.72	5.65	-38.90
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Br)C=C2F)CC1	REAL300017666914	0	33	-1.0	-44.33	313.21	5.39	-38.94
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=C(F)C(F)=C2)CC1	REAL300017666915	0	33	-1.0	-42.99	308.45	4.98	-38.01
CC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C(F)=C1	REAL300017666916	0	36	-1.0	-46.67	313.35	5.44	-41.23
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N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C(F)(F)F)=CC=C2F)CC1	REAL300017666919	0	36	-1.0	-45.07	330.64	5.77	-39.30
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N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=NON=C32)CC1	REAL300017666921	0	34	-1.0	-49.39	304.79	3.61	-45.78
CC1=CC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=CC=C1F	REAL300017666922	0	36	-1.0	-43.12	315.22	5.53	-37.59
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(F)C(C(F)(F)F)=C2)CC1	REAL300017666923	0	36	-1.0	-43.83	332.83	5.90	-37.93
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC3=CC=CN=C32)CC1	REAL300017666924	0	38	-1.0	-49.21	323.46	5.88	-43.33
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(F)C=C2C(F)(F)F)CC1	REAL300017666925	0	36	-1.0	-45.45	324.24	6.38	-39.07
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(Cl)=C2F)CC1	REAL300017666926	0	33	-1.0	-45.51	306.81	5.25	-40.26
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(F)C=C2Br)CC1	REAL300017666927	0	33	-1.0	-43.68	303.50	5.16	-38.52
COC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666928	0	39	-1.0	-43.75	340.49	5.37	-38.38
CC1=CC=C(F)C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1	REAL300017666929	0	36	-1.0	-44.36	312.06	5.41	-38.95
COC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1F	REAL300017666930	0	37	-1.0	-45.95	324.20	4.21	-41.74
CC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1F	REAL300017666931	0	36	-1.0	-44.39	315.26	5.54	-38.85
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(F)C=C(F)C=C2F)CC1	REAL300017666932	0	33	-1.0	-41.56	304.58	5.18	-36.38
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Br)C(F)=C2)CC1	REAL300017666933	0	33	-1.0	-43.04	315.52	5.50	-37.54
CC(=O)NC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1Cl	REAL300017666934	0	40	-1.0	-47.66	358.70	4.36	-43.30
CC1CCCCN1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666935	0	41	-1.0	-42.04	316.00	4.53	-37.51
CCCN(CCC)S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666936	0	43	-1.0	-43.26	348.71	5.21	-38.05
CN(CCC#N)S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666937	0	35	-1.0	-48.15	304.96	3.29	-44.86
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=CC=C2)CC1	REAL300017666939	0	39	-1.0	-47.50	334.66	6.35	-41.15
CC1=CC=C(Cl)C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1Cl	REAL300017666940	0	36	-1.0	-43.59	326.82	6.55	-37.04
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=C(Cl)C(Cl)=C2)CC1	REAL300017666941	0	36	-1.0	-45.67	345.18	6.52	-39.15
COC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C2=CC=CC=C12	REAL300017666942	0	43	-1.0	-44.88	352.73	6.51	-38.37
CC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1C(N)=O	REAL300017666943	0	40	-1.0	-46.60	339.13	2.30	-44.30
COC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1C(N)=O	REAL300017666944	0	41	-1.0	-49.96	350.36	2.21	-47.75
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666945	0	38	-1.0	-44.75	324.04	5.85	-38.90
CC(=O)NC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C(F)=C1	REAL300017666946	0	40	-1.0	-50.76	348.19	3.65	-47.11
CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666947	0	38	-1.0	-47.43	320.70	5.81	-41.62
CCOC(=O)C1CCN(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)CC1	REAL300017666948	0	47	-1.0	-49.94	379.72	5.36	-44.58
CN1C=NC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1Cl	REAL300017666949	0	33	-1.0	-48.81	305.97	4.40	-44.41
CC(=O)NCCC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1	REAL300017666950	0	46	-1.0	-50.72	393.17	4.59	-46.13
CCCCN(C)S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666951	0	40	-1.0	-43.39	327.10	4.34	-39.05
CCC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666952	0	41	-1.0	-47.87	349.68	7.32	-40.55
CC(C)CC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1	REAL300017666953	0	45	-1.0	-43.38	370.62	7.49	-35.89
COCCC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1	REAL300017666954	0	43	-1.0	-44.46	366.03	5.31	-39.15
COCCN(CCOC)S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666955	0	45	-1.0	-48.28	366.21	2.94	-45.34
CC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666956	0	36	-1.0	-41.55	309.84	5.64	-35.91
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C3=CC=CC=C3F)N=C2)CC1	REAL300017666957	0	40	-1.0	-51.09	353.47	6.12	-44.97
COC(=O)C1=C(F)C=CC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1F	REAL300017666958	0	39	-1.0	-48.79	353.18	5.49	-43.30
COC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C(Cl)=C1Cl	REAL300017666959	0	37	-1.0	-45.87	337.95	4.84	-41.03
CC1=CC(Br)=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)S1	REAL300017666960	0	33	-1.0	-44.43	319.39	5.39	-39.04
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=NC=C(Cl)N=C3C=C2)CC1	REAL300017666961	0	37	-1.0	-45.16	341.28	3.72	-41.44
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=CC=C(Cl)N=C3C=C2F)CC1	REAL300017666962	0	38	-1.0	-48.10	348.03	5.56	-42.54
CC1=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C(Br)S1	REAL300017666963	0	33	-1.0	-42.12	311.36	4.99	-37.13
COC(=O)C1=CC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=CN1	REAL300017666964	0	37	-1.0	-49.52	331.94	3.18	-46.34
N#CC1=CC(F)=CC=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666965	0	34	-1.0	-45.95	301.52	4.71	-41.24
N#CC1=CC(Cl)=CC=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666966	0	34	-1.0	-45.66	311.86	5.16	-40.50
CC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1Br	REAL300017666967	0	36	-1.0	-43.98	327.98	6.04	-37.94
CC1=C(F)C=CC=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666968	0	36	-1.0	-44.99	301.18	5.22	-39.77
COC(=O)CN1C=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=N1	REAL300017666969	0	39	-1.0	-53.92	347.84	3.61	-50.31
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(Cl)C3=CC=CC=C32)CC1	REAL300017666970	0	39	-1.0	-43.38	338.53	7.56	-35.82
CCC1=NC2=CC(S(=O)(=O)N3CCC(C#N)(C(=O)[O-])CC3)=CC=C2O1	REAL300017666971	0	41	-1.0	-47.45	353.69	3.24	-44.21
COC(=O)C1=CC(F)=CC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1	REAL300017666972	0	39	-1.0	-45.29	349.70	5.56	-39.73
CCOC(=O)C1=CC(F)=CC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1	REAL300017666973	0	42	-1.0	-45.02	371.62	6.48	-38.54
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C3=CC=CN=C32)CC1	REAL300017666974	0	40	-1.0	-46.39	348.96	6.48	-39.91
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666975	0	48	-1.0	-45.92	379.25	5.73	-40.19
CC1=C(Br)SC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1	REAL300017666976	0	33	-1.0	-43.60	322.65	5.15	-38.45
CC1=CC=C(CS(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1F	REAL300017666977	0	39	-1.0	-46.52	339.95	6.25	-40.27
COCCC(C)S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666978	0	39	-1.0	-45.96	319.72	3.13	-42.83
N#CCC1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1	REAL300017666979	0	37	-1.0	-48.66	331.71	5.97	-42.69
COC(=O)C1=CC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=CC(F)=C1F	REAL300017666980	0	39	-1.0	-46.74	355.06	5.57	-41.17
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC3=C4C(=C2)CC(=O)N4CCC3)CC1	REAL300017666981	0	45	-1.0	-47.73	372.90	6.29	-41.44
N#CC1(C(=O)[O-])CCN(S(=O)(=O)N2CCC3(CCCCC3)CC2)CC1	REAL300017666982	0	51	-1.0	-41.98	376.50	6.47	-35.51
CC1=NC2=C(S(=O)(=O)N3CCC(C#N)(C(=O)[O-])CC3)C=CC=C2C=C1	REAL300017666983	0	41	-1.0	-50.99	346.38	6.31	-44.68
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])CC1	REAL300017666984	0	41	-1.0	-52.46	353.28	6.72	-45.74
CCN(CC1CC1)S(=O)(=O)N1CCC(C#N)(C(=O)[O-])CC1	REAL300017666985	0	41	-1.0	-42.51	338.54	5.16	-37.35
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C3CCOCC3)N=C2)CC1	REAL300017666986	0	44	-1.0	-46.27	365.64	3.38	-42.89
CCCN1C=NC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1	REAL300017666987	0	39	-1.0	-49.43	335.82	5.59	-43.84
N#CC1=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=CS1	REAL300017666988	0	31	-1.0	-47.36	293.76	3.99	-43.37
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CC2CCC(F)CC2)CC1	REAL300017666989	0	42	-1.0	-46.78	337.57	6.05	-40.73
CC1=CC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=CC=C1Cl	REAL300017666990	0	36	-1.0	-43.01	323.96	5.94	-37.07
N#CC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C3CCC(=O)C3=C2)CC1	REAL300017666991	0	39	-1.0	-50.82	336.62	5.83	-44.99
CC1=CSC(C2=CC=C(S(=O)(=O)N3CCC(C#N)(C(=O)[O-])CC3)C=C2)=N1	REAL300017666992	0	42	-1.0	-46.18	375.68	6.28	-39.90
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1	REAL300017666993	0	42	-1.0	-47.02	365.92	6.04	-40.98
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC(F)=CC=C2Cl)CC1	REAL300017666994	0	36	-1.0	-44.87	333.07	6.06	-38.81
CC1=CC(C(N)=O)=CC(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)=C1	REAL300017666995	0	40	-1.0	-51.92	344.42	2.28	-49.64
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)C=C1	REAL300017666996	0	48	-1.0	-46.76	399.32	7.14	-39.62
CCC1CCN(S(=O)(=O)N2CCC(C#N)(C(=O)[O-])CC2)CC1	REAL300017666997	0	44	-1.0	-42.78	342.26	5.07	-37.71
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=C(F)C=C2)CC1	REAL300017666998	0	39	-1.0	-47.06	340.17	6.40	-40.66
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=CC=C2F)CC1	REAL300017666999	0	39	-1.0	-47.48	339.32	6.37	-41.11
N#CC1(C(=O)[O-])CCN(S(=O)(=O)CCC2=CC=CC=C2Cl)CC1	REAL300017667000	0	39	-1.0	-46.62	346.43	6.70	-39.92
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017692762	0	35	-1.0	-51.79	319.52	6.29	-45.50
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017692763	0	35	-1.0	-44.82	343.77	6.97	-37.85
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017692764	0	35	-1.0	-44.87	324.66	6.34	-38.53
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC(Br)=C1	REAL300017692765	0	35	-1.0	-48.86	331.00	6.74	-42.12
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCC	REAL300017692766	0	43	-1.0	-53.69	362.64	4.05	-49.64
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1SC	REAL300017692767	0	36	-1.0	-50.39	313.26	6.17	-44.22
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C	REAL300017692768	0	43	-1.0	-50.03	357.32	5.16	-44.87
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017692769	0	44	-1.0	-51.12	382.79	5.21	-45.91
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(OC)C([N+](=O)[O-])=C1	REAL300017692770	0	38	-1.0	-44.96	351.76	6.29	-38.67
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)OC)C([N+](=O)[O-])=C1	REAL300017692771	0	42	-1.0	-46.00	378.03	4.79	-41.21
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017692772	0	43	-1.0	-62.48	386.23	7.25	-55.23
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)C=C1OC	REAL300017692773	0	42	-1.0	-49.57	359.20	6.02	-43.55
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=C(F)C=C1C	REAL300017692774	0	35	-1.0	-46.04	331.03	6.93	-39.11
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C	REAL300017692775	0	40	-1.0	-51.53	345.50	7.44	-44.09
C=CCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017692776	0	40	-1.0	-55.83	351.08	6.74	-49.09
C=CCN(CCC(=O)[O-])S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017692777	0	38	-1.0	-53.59	327.14	1.78	-51.81
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C	REAL300017692778	0	42	-1.0	-53.06	368.52	6.38	-46.68
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017692779	0	37	-1.0	-48.77	335.60	5.61	-43.16
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(F)C=C(OC)C=C1F	REAL300017692780	0	36	-1.0	-50.81	325.67	5.02	-45.79
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC)C=C1C	REAL300017692781	0	42	-1.0	-48.16	347.40	6.14	-42.02
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(S(=O)(=O)NC)=C1	REAL300017692782	0	40	-1.0	-52.40	364.91	1.63	-50.77
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C)=C1C(=O)OC	REAL300017692783	0	41	-1.0	-56.48	359.48	7.24	-49.24
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017692784	0	36	-1.0	-50.29	314.37	5.62	-44.67
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(SC)C=C1	REAL300017692785	0	36	-1.0	-47.02	327.61	6.47	-40.55
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OCCC)C=C1	REAL300017692786	0	44	-1.0	-46.84	385.53	7.83	-39.01
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(NC(=O)CC)C=C1	REAL300017692787	0	42	-1.0	-51.10	364.06	5.15	-45.95
C=CCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017692788	0	38	-1.0	-52.82	350.25	7.23	-45.59
C=CCN(CCC(=O)[O-])S(=O)(=O)N(CC)CC1=CC=CC=C1	REAL300017692789	0	43	-1.0	-49.12	354.88	7.10	-42.02
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CN(CC)C(C)=N1	REAL300017692790	0	38	-1.0	-50.19	333.49	5.24	-44.95
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017692791	0	31	-1.0	-43.33	306.83	4.35	-38.98
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017692792	0	38	-1.0	-51.66	326.84	5.17	-46.49
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017692793	0	37	-1.0	-51.27	310.07	5.30	-45.97
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017692794	0	44	-1.0	-50.12	377.01	7.29	-42.83
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017692795	0	32	-1.0	-46.42	296.15	5.48	-40.94
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017692796	0	32	-1.0	-46.46	311.15	6.05	-40.41
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1	REAL300017692797	0	38	-1.0	-44.59	341.77	6.96	-37.63
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017692798	0	38	-1.0	-53.49	361.29	6.25	-47.24
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C	REAL300017692799	0	40	-1.0	-50.58	354.66	5.19	-45.39
C=CCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017692800	0	35	-1.0	-46.61	337.56	6.84	-39.77
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL300017692801	0	36	-1.0	-52.07	329.32	2.50	-49.57
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017692802	0	41	-1.0	-49.44	368.96	8.28	-41.16
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(COC)=C1	REAL300017692803	0	39	-1.0	-50.05	342.40	5.16	-44.89
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017692804	0	34	-1.0	-46.98	323.74	6.42	-40.56
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C1	REAL300017692805	0	41	-1.0	-54.67	386.75	6.64	-48.03
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1C(=O)OC	REAL300017692806	0	38	-1.0	-55.24	341.04	7.18	-48.06
C=CCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017692807	0	35	-1.0	-51.59	324.52	6.63	-44.96
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017692808	0	44	-1.0	-65.00	384.87	3.97	-61.03
C=CCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017692809	0	39	-1.0	-49.85	357.19	6.00	-43.85
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017692810	0	32	-1.0	-48.33	316.96	6.44	-41.89
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C	REAL300017692811	0	40	-1.0	-46.77	357.99	2.88	-43.89
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C	REAL300017692812	0	37	-2.0	-108.43	329.62	6.52	-101.91
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017692813	0	34	-2.0	-116.10	332.05	6.48	-109.62
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017692814	0	41	-2.0	-97.21	372.33	4.59	-92.62
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC	REAL300017692815	0	42	-2.0	-110.19	371.86	7.25	-102.94
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC	REAL300017692816	0	41	-2.0	-120.52	362.70	6.73	-113.79
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1	REAL300017692817	0	41	-2.0	-124.91	366.26	6.12	-118.79
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C	REAL300017692818	0	40	-2.0	-111.81	345.62	7.36	-104.45
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C	REAL300017692819	0	38	-2.0	-99.57	333.31	4.51	-95.06
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1	REAL300017692820	0	42	-2.0	-113.17	375.07	5.84	-107.33
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017692821	0	45	-2.0	-91.88	393.57	7.08	-84.80
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC)C(C(=O)[O-])=C1	REAL300017692822	0	41	-2.0	-127.38	364.92	6.98	-120.40
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1	REAL300017692823	0	31	-2.0	-92.95	319.90	5.60	-87.35
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017692824	0	31	-2.0	-96.61	308.61	5.07	-91.54
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300017692825	0	34	-2.0	-110.16	314.41	5.00	-105.16
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017692826	0	40	-2.0	-123.40	357.94	5.77	-117.63
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017692827	0	44	-2.0	-96.01	396.49	7.27	-88.74
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017692828	0	38	-2.0	-96.70	363.85	6.85	-89.85
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1	REAL300017692829	0	41	-2.0	-99.03	366.94	6.98	-92.05
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1	REAL300017692830	0	47	-2.0	-98.16	409.39	7.91	-90.25
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017692831	0	34	-2.0	-102.95	344.41	6.86	-96.09
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017692832	0	34	-2.0	-101.19	333.47	6.67	-94.52
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1	REAL300017692833	0	31	-2.0	-94.38	324.56	5.66	-88.72
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C	REAL300017692834	0	40	-2.0	-110.13	343.70	7.11	-103.02
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300017692835	0	37	-2.0	-100.27	333.20	6.86	-93.41
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017692836	0	34	-2.0	-93.22	338.03	6.63	-86.59
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017692837	0	34	-2.0	-92.69	323.14	6.09	-86.60
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017692838	0	34	-2.0	-95.28	318.95	6.25	-89.03
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017692839	0	34	-2.0	-96.52	321.25	6.07	-90.45
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C	REAL300017692840	0	37	-2.0	-109.59	338.33	6.90	-102.69
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017692841	0	34	-2.0	-105.06	337.45	6.55	-98.51
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017692842	0	34	-2.0	-102.09	335.09	6.46	-95.63
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F	REAL300017692843	0	37	-2.0	-106.34	335.15	6.52	-99.82
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(F)C(C(=O)OCC)=C1	REAL300017692844	0	41	-1.0	-50.35	369.48	7.07	-43.28
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017692845	0	40	-1.0	-56.09	352.15	6.29	-49.80
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017692846	0	32	-1.0	-48.62	302.07	5.88	-42.74
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1C(=O)N(C)CCCC	REAL300017692847	0	51	-1.0	-51.69	410.09	9.09	-42.60
C=CCN(CCC(=O)[O-])S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017692848	0	35	-1.0	-51.17	338.10	7.11	-44.06
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017692849	0	33	-1.0	-44.95	311.32	6.08	-38.87
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1F	REAL300017692850	0	39	-1.0	-49.97	359.97	4.93	-45.04
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL300017692851	0	40	-1.0	-48.00	344.39	6.05	-41.95
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(OC)C=C1Cl	REAL300017692852	0	36	-1.0	-47.95	346.19	5.99	-41.96
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(CC)C=CC=C1CC	REAL300017692853	0	44	-1.0	-49.32	343.21	8.35	-40.97
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC(S(C)(=O)=O)=C1C	REAL300017692854	0	44	-1.0	-52.96	369.55	4.00	-48.96
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CSC(C(=O)OC)=C1	REAL300017692855	0	35	-1.0	-55.10	334.85	5.14	-49.96
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C(=O)OC	REAL300017692856	0	41	-1.0	-56.43	371.91	8.11	-48.32
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017692857	0	43	-1.0	-48.96	393.70	8.82	-40.14
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017692858	0	38	-1.0	-55.69	355.99	6.22	-49.47
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017692859	0	38	-1.0	-53.25	371.61	6.70	-46.55
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)OC)=C1C	REAL300017692860	0	41	-1.0	-51.57	353.25	6.81	-44.76
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017692861	0	34	-1.0	-44.08	337.80	6.76	-37.32
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Br)=CC(F)=C1OC	REAL300017692862	0	36	-1.0	-46.51	341.13	6.29	-40.22
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)N(C(C)C)N=C1C	REAL300017692863	0	44	-1.0	-47.73	365.36	6.00	-41.73
C=CCN(CCC(=O)[O-])S(=O)(=O)C1CCN(C(=O)OCC)CC1	REAL300017692864	0	46	-1.0	-56.28	378.95	5.36	-50.92
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C2=COC(C)=N2)C=C1	REAL300017692865	0	41	-1.0	-55.04	363.70	4.50	-50.54
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017692866	0	31	-1.0	-44.13	315.41	4.53	-39.60
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017692867	0	35	-1.0	-48.40	317.56	5.85	-42.55
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017692868	0	35	-1.0	-51.05	313.38	4.09	-46.96
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017692869	0	40	-1.0	-49.22	341.98	6.09	-43.13
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(OC)=CC=C1Cl	REAL300017692870	0	36	-1.0	-51.34	325.14	5.11	-46.23
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(C(=O)OC)SC2=CC=CC=C21	REAL300017692871	0	41	-1.0	-56.17	368.58	8.01	-48.16
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(CC(=O)OC)C=C1	REAL300017692872	0	41	-1.0	-52.84	364.37	6.88	-45.96
C=CCN(CCC(=O)[O-])S(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017692873	0	39	-1.0	-49.54	329.30	7.20	-42.34
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1	REAL300017692874	0	42	-1.0	-51.62	370.82	7.26	-44.36
C=CCN(CCC(=O)[O-])S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017692875	0	50	-1.0	-57.01	424.86	7.42	-49.59
C=CCN(CCC(=O)[O-])S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017692876	0	50	-1.0	-51.19	414.39	7.12	-44.07
C=CCN(CCC(=O)[O-])S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017692877	0	47	-1.0	-52.46	407.93	6.61	-45.85
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1	REAL300017692878	0	34	-1.0	-46.00	328.01	5.86	-40.14
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2CCN(C(C)=O)C2=C1	REAL300017692879	0	43	-1.0	-57.28	366.49	6.48	-50.80
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017692880	0	32	-1.0	-49.08	319.30	6.71	-42.37
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017692881	0	32	-1.0	-44.57	324.42	6.53	-38.04
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C=C(C)C=C1OC	REAL300017692882	0	42	-1.0	-50.76	345.15	6.96	-43.80
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C(C)=C1	REAL300017692883	0	36	-1.0	-46.53	327.30	6.33	-40.20
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)C(F)=C1	REAL300017692884	0	38	-1.0	-52.33	347.59	6.16	-46.17
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1OC	REAL300017692885	0	36	-1.0	-50.25	328.79	5.91	-44.34
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(OC)=CC=C1C	REAL300017692886	0	39	-1.0	-49.10	325.44	5.22	-43.88
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017692887	0	33	-1.0	-45.40	328.77	6.36	-39.04
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(OC)C=C1C	REAL300017692888	0	39	-1.0	-49.48	349.53	6.12	-43.36
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C(Cl)=C(C(=O)OC)S1	REAL300017692889	0	38	-1.0	-47.56	364.34	6.28	-41.28
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(NC(C)=O)C(F)=C1	REAL300017692890	0	39	-1.0	-51.47	349.45	4.49	-46.98
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(OC)=C(OC)C=C1Cl	REAL300017692891	0	40	-1.0	-50.03	359.66	5.35	-44.68
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017692892	0	36	-1.0	-50.00	333.76	5.11	-44.89
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017692893	0	35	-1.0	-47.66	332.61	6.52	-41.14
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(S(=O)(=O)NC)C(C)=C1	REAL300017692894	0	43	-1.0	-52.06	379.19	2.40	-49.66
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2SC(C(=O)OCC)=CC2=C1	REAL300017692895	0	44	-1.0	-47.34	401.93	8.49	-38.85
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(CC#N)=C1	REAL300017692896	0	36	-1.0	-51.62	329.59	6.60	-45.02
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C=C1Br	REAL300017692897	0	36	-1.0	-46.76	323.19	5.10	-41.66
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017692898	0	37	-1.0	-59.19	344.18	1.01	-58.18
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1C)OCO2	REAL300017692899	0	38	-1.0	-49.53	330.85	4.95	-44.58
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1OC	REAL300017692900	0	38	-1.0	-54.18	333.27	6.68	-47.50
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017692901	0	32	-1.0	-46.68	317.26	6.65	-40.03
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C=C(F)C=C1C	REAL300017692902	0	38	-1.0	-45.05	316.94	6.93	-38.12
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017692903	0	32	-1.0	-48.28	315.64	6.45	-41.83
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=C(C=C1OC)NC(=O)CO2	REAL300017692904	0	42	-1.0	-51.48	362.72	2.61	-48.87
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C#N)S1	REAL300017692905	0	30	-1.0	-44.42	300.26	5.00	-39.42
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017692906	0	33	-1.0	-49.41	310.43	3.99	-45.42
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CN=CC(OC)=C1	REAL300017692907	0	35	-1.0	-48.86	312.90	2.93	-45.93
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017692908	0	32	-1.0	-45.91	310.46	6.02	-39.89
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)OC)C(OC)=C1	REAL300017692909	0	42	-1.0	-50.97	370.36	6.18	-44.79
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017692910	0	36	-1.0	-55.95	339.53	2.74	-53.21
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(OCC)=C1	REAL300017692911	0	39	-1.0	-52.38	338.70	5.66	-46.72
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL300017692912	0	43	-1.0	-51.27	363.29	6.87	-44.40
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017692913	0	36	-1.0	-50.10	344.95	6.65	-43.45
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017692914	0	34	-2.0	-92.37	336.58	6.76	-85.61
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1OC	REAL300017692915	0	38	-2.0	-100.54	340.39	5.94	-94.60
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017692916	0	35	-2.0	-121.32	324.58	4.05	-117.27
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017692917	0	38	-2.0	-101.88	347.32	7.30	-94.58
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017692918	0	34	-2.0	-94.36	323.96	6.33	-88.03
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017692919	0	40	-2.0	-97.65	359.45	7.59	-90.06
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017692920	0	34	-2.0	-96.32	318.25	5.98	-90.34
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017692921	0	37	-2.0	-99.14	338.05	6.78	-92.36
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(C(=O)[O-])=C1	REAL300017692922	0	38	-2.0	-102.73	343.07	6.07	-96.66
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017692923	0	38	-2.0	-98.57	346.95	6.29	-92.28
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017692924	0	38	-2.0	-98.57	354.05	6.37	-92.20
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017692925	0	34	-2.0	-93.26	314.34	5.91	-87.35
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017692926	0	34	-2.0	-93.99	329.23	6.42	-87.57
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F	REAL300017692927	0	37	-2.0	-98.18	334.58	6.52	-91.66
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017692928	0	42	-2.0	-96.33	380.48	7.44	-88.89
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017692929	0	34	-2.0	-97.44	321.15	5.94	-91.50
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1	REAL300017692930	0	40	-2.0	-100.74	354.24	7.21	-93.53
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017692931	0	36	-2.0	-89.89	344.93	6.69	-83.20
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(OC)=C(C(=O)[O-])C=C1Cl	REAL300017692932	0	38	-2.0	-102.21	356.58	6.77	-95.44
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017692933	0	34	-2.0	-93.37	332.96	6.52	-86.85
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1	REAL300017692934	0	37	-2.0	-98.44	341.58	6.67	-91.77
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F	REAL300017692935	0	37	-2.0	-96.33	334.30	6.51	-89.82
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl	REAL300017692936	0	37	-2.0	-108.54	337.01	6.80	-101.74
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1	REAL300017692937	0	37	-2.0	-96.15	347.98	6.98	-89.17
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C	REAL300017692938	0	37	-2.0	-92.51	328.68	6.62	-85.89
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)[O-])=C(OC)C=C1Cl	REAL300017692939	0	38	-2.0	-99.84	348.55	6.32	-93.52
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017692940	0	38	-2.0	-95.79	356.92	6.46	-89.33
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017692941	0	36	-2.0	-93.48	335.88	7.76	-85.72
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017692942	0	31	-2.0	-99.15	309.39	5.16	-93.99
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017692943	0	37	-2.0	-110.13	337.97	6.77	-103.36
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017692944	0	36	-2.0	-125.86	342.36	7.08	-118.78
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C	REAL300017692945	0	46	-2.0	-101.54	371.12	8.49	-93.05
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017692946	0	36	-2.0	-113.60	340.18	7.86	-105.74
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1	REAL300017692947	0	43	-2.0	-108.72	369.21	8.03	-100.69
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1	REAL300017692948	0	37	-2.0	-106.19	350.48	7.08	-99.11
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1	REAL300017692949	0	37	-2.0	-104.92	341.68	6.70	-98.22
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017692950	0	40	-2.0	-120.25	357.71	8.15	-112.10
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017692951	0	33	-1.0	-46.41	314.28	6.00	-40.41
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C#N)=CC=C1C	REAL300017692952	0	36	-1.0	-50.68	316.98	6.31	-44.37
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(OC)C(C(=O)N(C)C)=C1	REAL300017692953	0	46	-1.0	-52.63	384.54	4.85	-47.78
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1	REAL300017692954	0	40	-1.0	-50.23	362.07	6.58	-43.65
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL300017692955	0	37	-1.0	-45.55	331.54	6.62	-38.93
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC=C1Br	REAL300017692956	0	35	-1.0	-50.33	317.24	6.44	-43.89
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL300017692957	0	35	-1.0	-49.31	329.38	4.27	-45.04
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C2=CC=CC=C2OC)N=C1	REAL300017692958	0	43	-1.0	-52.31	377.30	6.28	-46.03
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017692959	0	34	-1.0	-49.95	320.32	4.94	-45.01
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(N(C)C(C)=O)C=C1	REAL300017692960	0	42	-1.0	-56.22	365.66	6.10	-50.12
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(OC)C=CS1	REAL300017692961	0	33	-1.0	-50.71	306.96	4.52	-46.19
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C)C(NC(C)=O)=C1	REAL300017692962	0	42	-1.0	-63.01	362.88	5.26	-57.75
C=CCN(CCC(=O)[O-])S(=O)(=O)CCCC(F)(F)F	REAL300017692963	0	34	-1.0	-51.72	312.41	5.13	-46.59
C=CCN(CCC(=O)[O-])S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017692964	0	37	-1.0	-56.66	334.30	5.52	-51.14
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017692965	0	38	-1.0	-53.83	334.31	3.12	-50.71
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL300017692966	0	44	-1.0	-51.48	361.55	5.99	-45.49
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017692967	0	34	-1.0	-48.01	323.05	4.69	-43.32
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL300017692968	0	35	-1.0	-50.79	314.29	6.36	-44.43
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(OC)C=CC=C1OC	REAL300017692969	0	40	-1.0	-53.33	339.37	5.96	-47.37
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C(Cl)C(C)=C1	REAL300017692970	0	34	-1.0	-45.17	318.97	4.67	-40.50
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017692971	0	38	-1.0	-50.81	339.66	4.53	-46.28
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017692972	0	31	-1.0	-45.26	309.69	5.24	-40.02
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL300017692973	0	41	-1.0	-46.48	360.82	7.10	-39.38
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C)=C1C#N	REAL300017692974	0	36	-1.0	-55.18	324.52	6.38	-48.80
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(OC)=CC(OC)=C1	REAL300017692975	0	40	-1.0	-50.89	346.31	4.04	-46.85
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017692976	0	33	-1.0	-49.60	313.92	6.09	-43.51
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2C(=C1)N=CN2C	REAL300017692977	0	38	-1.0	-53.77	336.53	6.81	-46.96
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C=CC2=CC=CN=C21	REAL300017692978	0	40	-1.0	-57.07	335.26	6.92	-50.15
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(CC)C(CC)=C1	REAL300017692979	0	44	-1.0	-48.95	364.40	8.00	-40.95
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C=C([N+](=O)[O-])C=C1C	REAL300017692980	0	40	-1.0	-44.58	338.79	7.51	-37.07
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL300017692981	0	35	-1.0	-50.88	319.27	6.71	-44.17
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)OC(C(=O)OC)=C1	REAL300017692982	0	38	-1.0	-45.96	340.86	4.88	-41.08
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(C)S1	REAL300017692983	0	35	-1.0	-49.89	321.73	5.88	-44.01
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(C)C=CC=C1F	REAL300017692984	0	35	-1.0	-52.40	301.14	6.16	-46.24
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(Cl)=CN=C1N	REAL300017692985	0	33	-1.0	-46.25	309.96	3.35	-42.90
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CN=C(CC)S1	REAL300017692986	0	34	-1.0	-46.43	317.58	4.04	-42.39
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017692987	0	38	-1.0	-57.41	337.07	7.56	-49.85
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CSN=C1C(=O)OC	REAL300017692988	0	34	-1.0	-53.46	320.10	4.11	-49.35
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(C(=O)OC)N=CS1	REAL300017692989	0	34	-1.0	-51.56	325.24	3.77	-47.79
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL300017692990	0	38	-1.0	-46.67	335.31	6.80	-39.87
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017692991	0	40	-1.0	-63.73	346.91	3.89	-59.84
C=CCN(CCC(=O)[O-])S(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017692992	0	43	-1.0	-49.55	350.94	3.44	-46.11
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CN(C)C(C(=O)OC)=C1	REAL300017692993	0	39	-1.0	-48.15	349.08	5.53	-42.62
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017692994	0	31	-1.0	-46.06	300.07	4.17	-41.89
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=CC(C)=C1F	REAL300017692995	0	35	-1.0	-54.06	310.17	6.06	-48.00
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC=C(C(=O)C(C)C)C=C1	REAL300017692996	0	43	-1.0	-48.26	370.89	7.31	-40.95
C=CCN(CCC(=O)[O-])S(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017692997	0	35	-1.0	-50.55	332.99	6.72	-43.83
C=CCN(CCC(=O)[O-])S(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017692998	0	35	-1.0	-51.53	333.79	6.77	-44.76
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017692999	0	32	-1.0	-51.22	299.09	6.08	-45.14
C=CCN(CCC(=O)[O-])S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL300017693000	0	35	-1.0	-49.57	316.11	6.20	-43.37
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=C(C)C(F)=C2)C1	REAL300017747119	0	36	-1.0	-41.29	319.57	4.19	-37.10
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(CC#N)C=C2)C1	REAL300017747120	0	34	-1.0	-62.76	314.40	4.07	-58.69
COC(=O)C1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=CC(F)=C1F	REAL300017747121	0	36	-1.0	-41.05	335.95	3.52	-37.53
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C4C(=C2)CC(=O)N4CCC3)C1	REAL300017747122	0	42	-1.0	-44.42	354.71	4.22	-40.20
COC1(C(=O)[O-])CN(S(=O)(=O)N2CCC3(CCCCC3)CC2)C1	REAL300017747123	0	48	-1.0	-51.66	358.80	4.36	-47.30
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=CC=C(C)N=C32)C1	REAL300017747124	0	38	-1.0	-64.86	333.84	4.15	-60.71
COC1(C(=O)[O-])CN(S(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])C1	REAL300017747125	0	38	-1.0	-49.26	333.86	4.65	-44.61
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C3CCOCC3)N=C2)C1	REAL300017747126	0	41	-1.0	-44.53	348.08	1.09	-43.44
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747127	0	44	-1.0	-43.18	388.31	3.86	-39.32
CCCN1C=NC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747128	0	36	-1.0	-61.00	319.48	3.66	-57.34
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=C(C#N)C=C2F)C1	REAL300017747129	0	31	-1.0	-51.35	318.35	3.86	-47.49
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C#N)SC=C2)C1	REAL300017747130	0	28	-1.0	-57.97	282.54	2.30	-55.67
COC1(C(=O)[O-])CN(S(=O)(=O)CC2CCC(F)CC2)C1	REAL300017747131	0	39	-1.0	-60.45	321.34	4.12	-56.33
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Cl)C(C)=C2)C1	REAL300017747132	0	33	-1.0	-39.97	305.79	3.88	-36.09
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3CCC(=O)C3=C2)C1	REAL300017747133	0	36	-1.0	-50.80	318.44	3.62	-47.18
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C3=NC(C)=CS3)C=C2)C1	REAL300017747134	0	39	-1.0	-44.66	357.17	4.01	-40.65
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1F	REAL300017747135	0	36	-1.0	-55.36	347.28	4.09	-51.27
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747136	0	39	-1.0	-58.94	352.92	4.24	-54.70
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=CC(Br)=C2C)C1	REAL300017747137	0	36	-1.0	-59.37	329.91	4.73	-54.64
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC(F)=CC=C2Cl)C1	REAL300017747138	0	33	-1.0	-58.40	315.99	4.15	-54.25
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC(Br)=C2)C1	REAL300017747139	0	30	-1.0	-38.00	308.35	3.91	-34.09
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=CC(C(N)=O)=C2)C1	REAL300017747140	0	37	-1.0	-49.86	326.25	0.21	-49.65
CCCCCCCCOC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747141	0	55	-1.0	-42.94	451.27	7.47	-35.47
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747142	0	45	-1.0	-59.17	382.02	5.24	-53.93
CCC1CCN(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)CC1	REAL300017747143	0	41	-1.0	-52.20	328.04	3.30	-48.90
COC1(C(=O)[O-])CN(S(=O)(=O)CCC2=CC=C(F)C=C2)C1	REAL300017747144	0	36	-1.0	-58.52	323.94	4.48	-54.04
COC1(C(=O)[O-])CN(S(=O)(=O)CCC2=CC=CC=C2F)C1	REAL300017747145	0	36	-1.0	-59.74	323.09	4.45	-55.29
COC1(C(=O)[O-])CN(S(=O)(=O)CCC2=CC=CC=C2Cl)C1	REAL300017747146	0	36	-1.0	-58.79	330.20	4.79	-54.00
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747147	0	34	-1.0	-39.19	321.60	3.20	-35.99
COC1=CC2=C(C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1)C(=O)NCCC2	REAL300017747148	0	45	-1.0	-67.43	376.54	1.79	-65.64
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C(CCN(C(C)=O)C3)S2)C1	REAL300017747149	0	41	-1.0	-47.53	360.75	2.99	-44.54
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)C3=CC(C#N)=CC=C3S2)C1	REAL300017747150	0	37	-1.0	-42.19	343.15	5.25	-36.94
COC1CCN(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)CC1	REAL300017747151	0	39	-1.0	-44.44	321.87	0.71	-43.73
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC(F)=CC=C2Br)C1	REAL300017747152	0	33	-1.0	-57.82	319.23	4.27	-53.55
CCC(C)OC1=CC=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747153	0	43	-1.0	-43.18	360.38	4.45	-38.73
COC1(C(=O)[O-])CN(S(=O)(=O)CC(C)CC(F)(F)F)C1	REAL300017747154	0	35	-1.0	-45.42	305.66	2.85	-42.57
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C([N+](=O)[O-])C3=CC=CN=C3C=C2)C1	REAL300017747155	0	37	-1.0	-49.09	328.70	4.24	-44.85
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C3=NC(C)=CO3)=CC=C2C)C1	REAL300017747156	0	42	-1.0	-44.24	353.88	2.33	-41.91
COC1=CC(F)=CC=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747157	0	34	-1.0	-55.38	306.96	2.78	-52.60
COC(=O)C1=C(C)C=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)O1	REAL300017747158	0	36	-1.0	-44.62	327.77	2.16	-42.46
CCC1=NC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=CN1CC1CC1	REAL300017747159	0	43	-1.0	-51.64	358.80	5.08	-46.56
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3CN(C(C)=O)CC3=C2)C1	REAL300017747160	0	41	-1.0	-50.30	355.94	3.13	-47.17
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C(C3CC3)S2)C1	REAL300017747161	0	33	-1.0	-53.23	311.91	2.41	-50.82
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C3NC=C(Br)C=C23)C1	REAL300017747162	0	33	-1.0	-50.80	318.31	2.50	-48.30
CCCOC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1C(C)C	REAL300017747163	0	49	-1.0	-43.01	401.78	5.83	-37.18
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C)C([N+](=O)[O-])=C2C)C1	REAL300017747164	0	38	-1.0	-53.82	330.97	5.03	-48.79
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C3CC3)C=NN2C)C1	REAL300017747165	0	37	-1.0	-43.40	315.89	2.71	-40.69
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=NN2CCC2=CC=CC=C2)C1	REAL300017747166	0	43	-1.0	-52.08	368.78	4.98	-47.10
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C(F)=C2)C1	REAL300017747167	0	44	-1.0	-44.25	387.80	6.13	-38.12
COC(CS(=O)(=O)N1CC(OC)(C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300017747168	0	40	-1.0	-66.87	342.50	4.20	-62.67
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C4C(=C2)CCN4C(=O)CC3)C1	REAL300017747169	0	42	-1.0	-43.99	354.55	4.20	-39.79
COC(=O)NC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1Cl	REAL300017747170	0	38	-1.0	-41.67	352.21	1.67	-40.00
COC(=O)C1=CC=CC2=C(S(=O)(=O)N3CC(OC)(C(=O)[O-])C3)C=CC=C12	REAL300017747171	0	42	-1.0	-45.41	353.97	5.27	-40.14
COC(=O)NC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1C	REAL300017747172	0	41	-1.0	-48.30	356.03	1.96	-46.34
COC1(C(=O)[O-])CN(S(=O)(=O)CC2(C(F)F)CCCC2)C1	REAL300017747173	0	39	-1.0	-44.86	311.68	4.05	-40.81
CCOC1(CS(=O)(=O)N2CC(OC)(C(=O)[O-])C2)CCOCC1	REAL300017747174	0	44	-1.0	-61.18	349.74	1.65	-59.53
CCOC(CS(=O)(=O)N1CC(OC)(C(=O)[O-])C1)C1CC1	REAL300017747175	0	40	-1.0	-45.18	335.57	3.07	-42.11
COC(=O)C1=CC(F)=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1F	REAL300017747176	0	36	-1.0	-55.43	336.96	3.65	-51.78
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C(C=C2Cl)N(C(C)=O)CC3)C1	REAL300017747177	0	41	-1.0	-55.59	356.08	4.19	-51.40
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(F)(F)F)=NN2C)C1	REAL300017747178	0	33	-1.0	-48.31	312.75	1.54	-46.77
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(SC3=CC=CC=C3)=C2)C1	REAL300017747179	0	41	-1.0	-44.69	370.94	6.73	-37.96
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(F)=C(Br)C=C2C)C1	REAL300017747180	0	33	-1.0	-37.01	302.95	3.89	-33.12
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C)=C2Br)C1	REAL300017747181	0	33	-1.0	-56.02	301.74	3.92	-52.10
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747182	0	36	-1.0	-57.91	322.45	3.70	-54.21
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C3CCOC3)N=C2)C1	REAL300017747183	0	38	-1.0	-44.79	328.40	0.39	-44.40
COC1=CC(Br)=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747184	0	34	-1.0	-41.67	321.13	2.70	-38.97
COC1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017747185	0	36	-1.0	-41.79	325.85	3.52	-38.27
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(F)(F)F)=CC=C2C)C1	REAL300017747186	0	36	-1.0	-55.24	321.20	4.48	-50.76
COCCN1C=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=N1	REAL300017747187	0	37	-1.0	-45.27	330.70	0.17	-45.10
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)N(CC3CC3)N=C2C)C1	REAL300017747188	0	43	-1.0	-55.13	362.34	4.36	-50.77
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC(F)F)C=C2)C1	REAL300017747189	0	37	-1.0	-47.52	335.29	3.08	-44.44
COC1(C(=O)[O-])CN(S(=O)(=O)CCC2=CC=C([N+](=O)[O-])C=C2)C1	REAL300017747190	0	38	-1.0	-61.44	345.75	5.08	-56.36
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(F)C(Br)=C2)C1	REAL300017747191	0	30	-1.0	-38.66	297.33	3.44	-35.22
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=C(F)C=C2F)C1	REAL300017747192	0	33	-1.0	-59.89	307.74	3.74	-56.15
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3CCS(=O)(=O)C3=C2)C1	REAL300017747193	0	37	-1.0	-55.62	334.94	0.63	-54.99
CCN1C(=O)OC2=CC(S(=O)(=O)N3CC(OC)(C(=O)[O-])C3)=CC=C21	REAL300017747194	0	39	-1.0	-44.44	346.28	3.74	-40.70
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(Br)=C2C)C1	REAL300017747195	0	33	-1.0	-53.32	300.47	3.99	-49.33
COCC1=CC=CC=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747196	0	37	-1.0	-51.64	311.84	2.58	-49.06
COC1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=CC=C1Br	REAL300017747197	0	34	-1.0	-41.03	320.26	2.75	-38.28
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)SC(S(C)(=O)=O)=C2)C1	REAL300017747198	0	33	-1.0	-58.23	339.07	-0.08	-58.31
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(CC(F)(F)F)N=C2)C1	REAL300017747199	0	33	-1.0	-47.58	314.90	1.63	-45.95
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3OC(C)(C)CC3=C2)C1	REAL300017747200	0	41	-1.0	-44.54	347.78	3.89	-40.65
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(NS(C)(=O)=O)C(F)=C2)C1	REAL300017747201	0	38	-1.0	-46.20	349.28	-0.45	-46.65
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1F	REAL300017747202	0	41	-1.0	-45.44	370.74	0.44	-45.00
CCC(=O)NCC1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=CC=C1OC	REAL300017747203	0	47	-1.0	-47.69	401.24	1.94	-45.75
CCC1=CC=C(CS(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747204	0	39	-1.0	-60.08	338.92	5.08	-55.00
COC1=CC=C(Br)C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747205	0	34	-1.0	-56.00	312.99	2.65	-53.35
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC3CCOC3)C(F)=C2)C1	REAL300017747206	0	45	-1.0	-44.24	384.09	3.22	-41.02
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747207	0	39	-1.0	-52.42	352.50	1.20	-51.22
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3N=C(Cl)SC3=C2)C1	REAL300017747208	0	32	-1.0	-40.69	318.61	2.69	-38.00
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Br)C(C(C)=O)=C2)C1	REAL300017747209	0	35	-1.0	-40.96	329.39	3.89	-37.07
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(C)=O)=CC=C2Cl)C1	REAL300017747210	0	35	-1.0	-63.34	324.16	3.77	-59.57
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=CC(C#N)=C2)C1	REAL300017747211	0	31	-1.0	-37.85	312.45	3.78	-34.07
CCOC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1Br	REAL300017747212	0	37	-1.0	-43.81	342.10	3.53	-40.28
COC1(C(=O)[O-])CN(S(=O)(=O)CCNC(=O)OCC2=CC=CC=C2)C1	REAL300017747213	0	44	-1.0	-48.79	387.70	2.08	-46.71
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=C(F)C=CC=C2F)C1	REAL300017747214	0	33	-1.0	-61.98	306.65	3.70	-58.28
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747215	0	43	-1.0	-53.52	382.57	4.34	-49.18
COC1(C(=O)[O-])CN(S(=O)(=O)N2CCOC(C)(C)C2)C1	REAL300017747216	0	39	-1.0	-53.66	318.30	1.11	-52.55
COC1=C(C)C=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1C	REAL300017747217	0	40	-1.0	-44.01	341.63	3.58	-40.43
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCCC(C)C)C=C2)C1	REAL300017747218	0	46	-1.0	-54.08	384.06	5.22	-48.86
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC3CCCC3)C=C2)C1	REAL300017747219	0	44	-1.0	-43.45	364.98	4.73	-38.72
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC(C)C)C=C2)C1	REAL300017747220	0	43	-1.0	-43.15	363.89	4.26	-38.89
CCCOC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747221	0	40	-1.0	-54.26	344.99	3.92	-50.34
COC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1Cl	REAL300017747222	0	34	-1.0	-44.05	315.86	2.49	-41.56
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC(F)F)C(Cl)=C2)C1	REAL300017747223	0	34	-1.0	-44.31	325.61	2.76	-41.55
COC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1C	REAL300017747224	0	37	-1.0	-43.11	319.89	2.82	-40.29
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC(C)C)C(C)=C2)C1	REAL300017747225	0	43	-1.0	-43.00	359.68	4.37	-38.63
COC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C(C)=C1	REAL300017747226	0	37	-1.0	-43.62	309.53	2.49	-41.13
COCCOC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747227	0	41	-1.0	-45.47	355.91	2.04	-43.43
COCCOC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1C	REAL300017747228	0	44	-1.0	-46.06	375.37	3.01	-43.05
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=CC=C2F)C1	REAL300017747229	0	33	-1.0	-61.55	301.34	3.68	-57.87
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747230	0	41	-1.0	-52.04	361.09	2.30	-49.74
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)N3CCOCC3)C=C2)C1	REAL300017747231	0	45	-1.0	-46.76	375.71	1.99	-44.77
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C(=O)N(C)C)=C2)C1	REAL300017747232	0	40	-1.0	-54.21	339.62	2.31	-51.90
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C)C=C2Br)C1	REAL300017747233	0	33	-1.0	-55.24	304.94	4.02	-51.22
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(S(C)(=O)=O)=CC=C2Cl)C1	REAL300017747234	0	36	-1.0	-50.31	336.30	0.60	-49.71
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747235	0	36	-1.0	-60.28	327.52	4.31	-55.97
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C#N)C(Cl)=C2)C1	REAL300017747236	0	31	-1.0	-38.38	306.54	3.58	-34.80
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Br)C=C2C)C1	REAL300017747237	0	33	-1.0	-40.88	301.21	3.81	-37.07
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C([N+](=O)[O-])C=CC(C)=C2C)C1	REAL300017747238	0	38	-1.0	-62.80	323.73	5.57	-57.23
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747239	0	36	-1.0	-58.19	336.20	3.94	-54.25
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(S(C)(=O)=O)=CC=C2C)C1	REAL300017747240	0	39	-1.0	-64.44	343.08	1.00	-63.44
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C#N)C=C2C(F)(F)F)C1	REAL300017747241	0	34	-1.0	-41.92	315.53	4.60	-37.32
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Cl)C(C#N)=C2)C1	REAL300017747242	0	31	-1.0	-38.75	306.58	3.58	-35.17
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747243	0	46	-1.0	-46.65	380.38	4.19	-42.46
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(S(=O)(=O)NC3CC3)C=C2)C1	REAL300017747244	0	42	-1.0	-47.31	379.96	0.39	-46.92
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747245	0	38	-1.0	-47.80	347.54	-1.29	-49.09
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(CCNC(C)=O)S2)C1	REAL300017747246	0	40	-1.0	-63.42	368.28	1.82	-61.60
COC(=O)C1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)O1	REAL300017747247	0	33	-1.0	-43.92	309.87	1.58	-42.34
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)N=C(C)S2)C1	REAL300017747248	0	32	-1.0	-55.24	300.16	1.37	-53.87
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(F)C=CC=C2[N+](=O)[O-])C1	REAL300017747249	0	32	-1.0	-47.52	291.75	4.16	-43.36
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)C1	REAL300017747250	0	33	-1.0	-58.51	329.49	4.65	-53.86
CCOC(=O)C1=C(C)C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C(C)N1	REAL300017747251	0	43	-1.0	-45.03	366.34	3.45	-41.58
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(F)C=CC=C2Br)C1	REAL300017747252	0	30	-1.0	-42.78	289.99	3.70	-39.08
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C3=CSC(C)=N3)S2)C1	REAL300017747253	0	36	-1.0	-55.06	351.60	3.46	-51.60
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC3CCCCC3)C=C2)C1	REAL300017747254	0	50	-1.0	-43.13	405.52	6.16	-36.97
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C(=O)NCC(F)(F)F)=C2)C1	REAL300017747255	0	40	-1.0	-49.81	367.60	2.21	-47.60
COC(=O)C1=CC=C(C)C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747256	0	39	-1.0	-60.57	337.16	4.13	-56.44
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Cl)C=C2[N+](=O)[O-])C1	REAL300017747257	0	32	-1.0	-46.13	303.42	4.96	-41.17
COC1=CC(F)=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1OC	REAL300017747258	0	38	-1.0	-55.54	336.58	2.17	-53.37
COC1=CC(C)=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1OC	REAL300017747259	0	41	-1.0	-56.55	341.02	2.68	-53.87
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)C=C(Cl)C=C2[N+](=O)[O-])C1	REAL300017747260	0	32	-1.0	-55.47	318.27	5.24	-50.23
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=CC3=CC=CN=C32)C1	REAL300017747261	0	38	-1.0	-51.69	330.26	3.98	-47.71
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)N=C3C=CC=CN32)C1	REAL300017747262	0	33	-1.0	-50.16	309.85	3.66	-46.50
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C)C(C(N)=O)=C2)C1	REAL300017747263	0	35	-1.0	-45.08	312.53	-1.08	-46.16
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Cl)C=C2C)C1	REAL300017747264	0	33	-1.0	-41.04	296.65	3.71	-37.33
CCOC(=O)C1CCCN1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747265	0	41	-1.0	-49.02	346.34	3.40	-45.62
CNC(=O)C1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=CN1C	REAL300017747266	0	38	-1.0	-47.48	334.29	0.30	-47.18
COC1=CC(C)=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C(C)=C1	REAL300017747267	0	40	-1.0	-53.84	329.43	3.73	-50.11
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C(C=C2Cl)CCC(=O)N3)C1	REAL300017747268	0	38	-1.0	-58.60	341.26	2.47	-56.13
COC(=O)C1=CC=C(CS(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747269	0	39	-1.0	-62.23	350.84	4.31	-57.92
COC(=O)C1CCN(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)CC1	REAL300017747270	0	41	-1.0	-54.33	344.14	2.65	-51.68
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3NC(=O)CCCC3=C2)C1	REAL300017747271	0	41	-1.0	-46.18	345.83	2.77	-43.41
COC(=O)C1=CC=CC(CS(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747272	0	39	-1.0	-46.15	347.66	4.14	-42.01
CCOC(=O)C1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)O1	REAL300017747273	0	36	-1.0	-43.63	332.35	2.29	-41.34
COC(=O)CCOC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747274	0	43	-1.0	-57.62	378.96	3.97	-53.65
COC1=CC(C)=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1C	REAL300017747275	0	40	-1.0	-55.68	331.89	3.51	-52.17
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3COC(=O)C3=C2)C1	REAL300017747276	0	34	-1.0	-51.07	308.70	3.00	-48.07
CCOC(=O)CCCS(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747277	0	38	-1.0	-49.41	333.12	2.86	-46.55
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)C=CC=C2C(F)(F)F)C1	REAL300017747278	0	33	-1.0	-42.05	304.83	4.58	-37.47
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Br)C=C2[N+](=O)[O-])C1	REAL300017747279	0	32	-1.0	-45.88	307.98	5.07	-40.81
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)C=CC=C2[N+](=O)[O-])C1	REAL300017747280	0	35	-1.0	-63.74	300.45	4.77	-58.97
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2Br)C1	REAL300017747281	0	32	-1.0	-49.60	311.74	4.02	-45.58
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Br)C=CS2)C1	REAL300017747282	0	27	-1.0	-39.65	278.84	2.53	-37.12
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=C2COC3=O)C1	REAL300017747283	0	34	-1.0	-43.14	300.79	2.86	-40.28
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)C=CC3=NC=CC=C32)C1	REAL300017747284	0	38	-1.0	-55.39	322.14	4.28	-51.11
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=C(Cl)N=C2)C1	REAL300017747285	0	32	-1.0	-61.20	307.74	2.28	-58.92
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C(C=C2F)NC(=O)CC3)C1	REAL300017747286	0	38	-1.0	-45.25	332.10	1.91	-43.34
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=CN=C2Cl)C1	REAL300017747287	0	29	-1.0	-39.94	292.02	1.78	-38.16
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2F)C1	REAL300017747288	0	32	-1.0	-51.36	306.07	3.63	-47.73
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C(Br)=C2)C1	REAL300017747289	0	32	-1.0	-38.70	314.75	3.91	-34.79
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747290	0	39	-1.0	-49.71	345.85	1.47	-48.24
CCN1C=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C([N+](=O)[O-])=N1	REAL300017747291	0	35	-1.0	-59.54	317.66	3.41	-56.13
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(F)=C2[N+](=O)[O-])C1	REAL300017747292	0	32	-1.0	-48.57	295.73	4.05	-44.52
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(F)=CC([N+](=O)[O-])=C2)C1	REAL300017747293	0	32	-1.0	-38.26	304.95	3.52	-34.74
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC(F)(F)F)C=C2)C1	REAL300017747294	0	37	-1.0	-56.25	343.07	3.58	-52.67
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=CC=C2[N+](=O)[O-])C1	REAL300017747295	0	32	-1.0	-43.18	300.06	4.24	-38.94
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C=C2)C1	REAL300017747296	0	44	-1.0	-44.66	382.19	5.83	-38.83
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(NS(C)(=O)=O)C=C2F)C1	REAL300017747297	0	38	-1.0	-46.16	349.51	-0.65	-46.81
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C([N-]S(C)(=O)=O)C=C2F)C1	REAL300017747297	1	37	-2.0	-97.71	348.14	-0.23	-97.94
CCC(=O)C1=CC=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747298	0	38	-1.0	-51.42	333.42	3.90	-47.52
CCOC(=O)N1CCN(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)CC1	REAL300017747299	0	43	-1.0	-44.42	359.15	1.40	-43.02
COC1=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C2=CC=C(Cl)N=C2C=C1	REAL300017747300	0	39	-1.0	-57.65	351.31	4.15	-53.50
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(CC3=CC=CC=C3)N=C2)C1	REAL300017747301	0	40	-1.0	-45.87	356.91	4.12	-41.75
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C3NC=CC=C23)C1	REAL300017747302	0	33	-1.0	-56.44	297.03	1.89	-54.55
COC1(C(=O)[O-])CN(S(=O)(=O)N(CCC(C)C)CCC(C)C)C1	REAL300017747303	0	52	-1.0	-43.13	409.65	5.64	-37.49
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(NS(C)(=O)=O)C=C2)C1	REAL300017747304	0	38	-1.0	-50.03	348.01	-0.84	-50.87
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=CC(F)=C2)C1	REAL300017747305	0	33	-1.0	-41.12	299.26	3.56	-37.56
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(F)C(S(C)(=O)=O)=C2)C1	REAL300017747306	0	36	-1.0	-43.33	335.41	0.32	-43.01
CCOC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C2=CC=CC=C12	REAL300017747307	0	43	-1.0	-45.99	354.12	5.05	-40.94
CCOC1=CC=C(C)C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747308	0	40	-1.0	-59.86	343.82	4.28	-55.58
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(N3C=NN=N3)=C2)C1	REAL300017747309	0	35	-1.0	-49.56	318.68	2.95	-46.61
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C3=CC=CC=C3)N=C2)C1	REAL300017747310	0	37	-1.0	-46.79	330.91	3.76	-43.03
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Br)C([N+](=O)[O-])=C2)C1	REAL300017747311	0	32	-1.0	-40.57	314.72	3.91	-36.66
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(F)=C2C#N)C1	REAL300017747312	0	31	-1.0	-60.32	292.65	3.07	-57.25
CCOCCOC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747313	0	44	-1.0	-56.83	378.98	3.36	-53.47
CCCCCOC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747314	0	46	-1.0	-43.13	386.78	5.13	-38.00
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)C=CC=C2[N+](=O)[O-])C1	REAL300017747315	0	32	-1.0	-46.10	299.92	4.70	-41.40
COC(=O)C1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=CC=C1F	REAL300017747316	0	36	-1.0	-42.56	329.66	3.45	-39.11
COC(=O)C1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C(Cl)C=C1Cl	REAL300017747317	0	36	-1.0	-38.80	342.69	4.12	-34.68
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747318	0	40	-1.0	-45.40	349.27	3.19	-42.21
COC(=O)CC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)S1	REAL300017747319	0	36	-1.0	-60.24	341.52	3.51	-56.73
COC(=O)C1=CSC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747320	0	33	-1.0	-43.25	318.38	2.45	-40.80
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747321	0	42	-1.0	-43.16	344.56	4.29	-38.87
COC(=O)C1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=CC=C1Cl	REAL300017747322	0	36	-1.0	-41.61	337.64	3.82	-37.79
COC(=O)C1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=CC=C1C	REAL300017747323	0	39	-1.0	-42.99	341.14	3.96	-39.03
COC(=O)C1=CC=C(F)C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747324	0	36	-1.0	-59.63	332.61	3.61	-56.02
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=C2CCCC3)C1	REAL300017747325	0	40	-1.0	-41.47	312.61	4.89	-36.58
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=CC=C2C(F)(F)F)C1	REAL300017747326	0	36	-1.0	-60.16	320.65	4.72	-55.44
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=CC(Br)=C2)C1	REAL300017747327	0	29	-1.0	-50.77	288.48	1.71	-49.06
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(SC(F)(F)F)C=C2)C1	REAL300017747328	0	34	-1.0	-41.42	327.33	4.00	-37.42
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3COCC3=C2)C1	REAL300017747329	0	35	-1.0	-44.38	306.31	1.93	-42.45
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C3NC(=O)NC(=O)C3=C2)C1	REAL300017747330	0	35	-1.0	-53.49	322.83	-1.64	-55.13
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3N=C(C(C)(C)C)SC3=C2)C1	REAL300017747331	0	44	-1.0	-44.95	383.34	4.73	-40.22
COC(=O)CC1(CS(=O)(=O)N2CC(OC)(C(=O)[O-])C2)CC1	REAL300017747332	0	39	-1.0	-58.27	337.01	3.45	-54.82
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747333	0	35	-1.0	-45.46	317.68	2.24	-43.22
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=C(F)C=C2F)C1	REAL300017747334	0	33	-1.0	-52.54	304.59	3.66	-48.88
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747335	0	37	-1.0	-42.18	334.09	3.72	-38.46
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3C(=C2)C=NN3C(C)C)C1	REAL300017747336	0	42	-1.0	-44.81	361.05	4.30	-40.51
CCCCCCN1C=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C(=O)NC1=O	REAL300017747337	0	48	-1.0	-51.56	407.06	3.30	-48.26
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(N3C=C(C)C=N3)C(F)=C2)C1	REAL300017747338	0	40	-1.0	-47.65	354.94	4.81	-42.84
COC(=O)C1=CC(OC)=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)S1	REAL300017747339	0	37	-1.0	-56.30	348.31	2.76	-53.54
CCS(=O)(=O)NCCS(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747340	0	37	-1.0	-51.80	334.31	-2.60	-54.40
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(F)=C(C)C=C2F)C1	REAL300017747341	0	33	-1.0	-40.95	299.02	3.43	-37.52
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC([N+](=O)[O-])=C(C)C=C2Cl)C1	REAL300017747342	0	35	-1.0	-38.35	319.69	4.25	-34.10
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Br)O2)C1	REAL300017747343	0	27	-1.0	-42.13	275.33	1.28	-40.85
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)C3=CC(F)=CC=C3O2)C1	REAL300017747344	0	36	-1.0	-44.62	318.59	4.58	-40.04
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)SC(Br)=C2)C1	REAL300017747345	0	27	-1.0	-50.08	297.90	3.06	-47.02
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC(F)=CC=C3S2)C1	REAL300017747346	0	33	-1.0	-42.67	316.27	4.05	-38.62
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC(Cl)=CC=C3S2)C1	REAL300017747347	0	33	-1.0	-42.50	326.58	4.49	-38.01
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)SC3=CC=C(Cl)C=C32)C1	REAL300017747348	0	36	-1.0	-55.01	339.35	5.81	-49.20
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC3=CC=C(Cl)C=C32)C1	REAL300017747349	0	33	-1.0	-54.96	324.29	4.71	-50.25
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)C=CC3=CC=CC=C32)C1	REAL300017747350	0	36	-1.0	-45.76	322.01	5.84	-39.92
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=CC=C(Cl)C=C32)C1	REAL300017747351	0	36	-1.0	-45.44	320.55	5.27	-40.17
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C)C(C(=O)NCC(F)(F)F)=C2)C1	REAL300017747352	0	41	-1.0	-46.61	375.10	1.60	-45.01
CCOC(=O)C1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=CN1C	REAL300017747353	0	40	-1.0	-49.05	353.37	3.67	-45.38
CCOC(=O)C1CC2=CC(S(=O)(=O)N3CC(OC)(C(=O)[O-])C3)=CC=C2O1	REAL300017747354	0	44	-1.0	-46.77	383.83	4.87	-41.90
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(S(C)(=O)=O)C(F)=C2)C1	REAL300017747355	0	36	-1.0	-42.91	335.44	0.32	-42.59
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC=C2CS(C)(=O)=O)C1	REAL300017747356	0	39	-1.0	-62.35	361.93	2.67	-59.68
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC3=NC=NN3C)C=C2)C1	REAL300017747357	0	43	-1.0	-49.58	377.48	4.07	-45.51
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)C3=C(F)C=CC=C3S2)C1	REAL300017747358	0	36	-1.0	-55.34	331.66	4.84	-50.50
COC1(C(=O)[O-])CN(S(=O)(=O)CCNS(=O)(=O)C2=CC=CC=C2)C1	REAL300017747359	0	41	-1.0	-50.70	370.45	-0.28	-50.98
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(F)C=C(C#N)C=C2F)C1	REAL300017747360	0	31	-1.0	-55.43	301.44	3.57	-51.86
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C)C(N(C)C)=C2)C1	REAL300017747361	0	41	-1.0	-42.59	344.94	3.43	-39.16
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C(Cl)N2C)C1	REAL300017747362	0	30	-1.0	-50.26	287.34	1.85	-48.41
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC([N+](=O)[O-])=C(Cl)C=C2C)C1	REAL300017747363	0	35	-1.0	-37.25	316.67	4.25	-33.00
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(SC)C(Cl)=C2)C1	REAL300017747364	0	34	-1.0	-43.69	325.55	4.10	-39.59
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C)C(Cl)=N2)C1	REAL300017747365	0	30	-1.0	-48.94	291.29	1.38	-47.56
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2C#N)C1	REAL300017747366	0	33	-1.0	-63.22	311.37	3.44	-59.78
COC1(C(=O)[O-])CN(S(=O)(=O)CCC(=O)OCC2=CC=CC=C2)C1	REAL300017747367	0	42	-1.0	-47.30	371.53	5.15	-42.15
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(N(C)C)=CC=C2Br)C1	REAL300017747368	0	38	-1.0	-56.20	335.99	3.77	-52.43
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN3N=C(C)C(Cl)=C3N=C2)C1	REAL300017747369	0	35	-1.0	-44.04	330.25	2.67	-41.37
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747370	0	36	-1.0	-58.20	327.53	4.29	-53.91
CCC1=NN(C)C(CC)=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747371	0	42	-1.0	-44.89	343.80	2.94	-41.95
CCC1=NOC2=NC=C(S(=O)(=O)N3CC(OC)(C(=O)[O-])C3)C=C12	REAL300017747372	0	37	-1.0	-44.55	332.18	0.26	-44.29
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=C(F)C([N+](=O)[O-])=C2)C1	REAL300017747373	0	35	-1.0	-43.39	323.39	3.96	-39.43
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747374	0	36	-1.0	-58.18	317.19	3.84	-54.34
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C3NC=CC(Cl)=C23)C1	REAL300017747375	0	33	-1.0	-56.22	299.91	2.33	-53.89
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=C(Cl)C=C2Br)C1	REAL300017747376	0	33	-1.0	-57.37	329.56	4.71	-52.66
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC=C2OCC(N)=O)C1	REAL300017747377	0	38	-1.0	-50.11	347.81	0.97	-49.14
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C(Cl)C=C2Cl)C1	REAL300017747378	0	29	-1.0	-37.14	288.10	1.69	-35.45
COC(=O)C1CCCCC1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747379	0	42	-1.0	-48.70	339.84	4.41	-44.29
COC(=O)C1(C2=CC=C(S(=O)(=O)N3CC(OC)(C(=O)[O-])C3)C=C2)CC1	REAL300017747380	0	43	-1.0	-46.30	369.28	5.17	-41.13
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN3CCCCC3=N2)C1	REAL300017747381	0	37	-1.0	-59.24	316.75	2.89	-56.35
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=C(Cl)C=C2C#N)C1	REAL300017747382	0	34	-1.0	-61.72	331.20	4.39	-57.33
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC(F)(F)F)N=C2)C1	REAL300017747383	0	36	-1.0	-42.50	338.94	0.72	-41.78
COC1=CC(Br)=C(F)C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747384	0	34	-1.0	-39.30	321.59	3.20	-36.10
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC=C2CN2C=NC=N2)C1	REAL300017747385	0	39	-1.0	-63.80	334.38	6.27	-57.53
CCC1=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C(C(=O)OC)O1	REAL300017747386	0	39	-1.0	-41.76	340.63	2.68	-39.08
COC1(C(=O)[O-])CN(S(=O)(=O)C2CCCN(C(=O)C3=CC=CC=C3)C2)C1	REAL300017747387	0	47	-1.0	-60.78	386.15	4.62	-56.16
COC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C(C)=C1F	REAL300017747388	0	37	-1.0	-43.42	307.45	2.45	-40.97
COC1(C(=O)[O-])CN(S(=O)(=O)C2CCCN(C(=O)C3CCCC3)C2)C1	REAL300017747389	0	50	-1.0	-55.75	392.13	4.48	-51.27
COC1(C(=O)[O-])CN(S(=O)(=O)C2CN(C(=O)C3CCCC3)C2)C1	REAL300017747390	0	44	-1.0	-39.90	359.46	2.89	-37.01
COC1(C(=O)[O-])CN(S(=O)(=O)C2CN(C(=O)C3=CC=CC(Cl)=C3)C2)C1	REAL300017747391	0	41	-1.0	-47.03	370.39	3.43	-43.60
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747392	0	38	-1.0	-55.81	339.00	4.45	-51.36
COC1(C(=O)[O-])CN(S(=O)(=O)CC2(C#N)CCCCC2)C1	REAL300017747393	0	40	-1.0	-64.93	326.12	3.78	-61.15
COC1(C(=O)[O-])CN(S(=O)(=O)CC2(C)CCCCC2)C1	REAL300017747394	0	42	-1.0	-56.33	320.89	4.37	-51.96
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC=CC=C3OCC2)C1	REAL300017747395	0	39	-1.0	-45.40	326.81	4.11	-41.29
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(CC(F)F)N=C2)C1	REAL300017747396	0	33	-1.0	-45.59	310.01	1.40	-44.19
COC1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=CC=C1F	REAL300017747397	0	34	-1.0	-41.45	306.07	2.15	-39.30
COCCOC1=CC=C(F)C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747398	0	41	-1.0	-45.72	353.08	2.99	-42.73
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747399	0	44	-1.0	-45.12	383.16	3.97	-41.15
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC=C2C(C)C)C1	REAL300017747400	0	39	-1.0	-41.80	313.76	4.31	-37.49
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC=C2OCC2CCC2)C1	REAL300017747401	0	44	-1.0	-58.53	387.33	6.26	-52.27
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N3CC(OC)(C(=O)[O-])C3)=CC=C2O1	REAL300017747402	0	45	-1.0	-43.28	394.04	5.44	-37.84
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747403	0	42	-1.0	-60.23	359.02	5.05	-55.18
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Cl)C(F)=C2Cl)C1	REAL300017747404	0	30	-1.0	-50.96	303.45	3.82	-47.14
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=C(Cl)S2)C1	REAL300017747405	0	30	-1.0	-40.93	299.91	2.78	-38.15
COC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C(F)=C1	REAL300017747406	0	34	-1.0	-55.51	307.33	2.27	-53.24
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)C=CC(C)=C2[N+](=O)[O-])C1	REAL300017747407	0	38	-1.0	-46.81	326.48	6.09	-40.72
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(CC(F)(F)F)C=C2)C1	REAL300017747408	0	36	-1.0	-57.06	333.14	4.68	-52.38
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC([N+](=O)[O-])=C(C)C([N+](=O)[O-])=C2C)C1	REAL300017747409	0	40	-1.0	-38.47	351.10	5.22	-33.25
COC(=O)NC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747410	0	38	-1.0	-58.53	338.93	1.09	-57.44
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(N(C)C)=C2)C1	REAL300017747411	0	38	-1.0	-45.50	321.43	3.01	-42.49
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC=CC=C3OC2)C1	REAL300017747412	0	36	-1.0	-44.28	311.55	3.14	-41.14
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C(F)F)=C2)C1	REAL300017747414	0	33	-1.0	-44.46	302.52	3.50	-40.96
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC(C(F)(F)F)=C2)C1	REAL300017747415	0	33	-1.0	-37.79	326.12	4.31	-33.48
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2F)C1	REAL300017747416	0	33	-1.0	-52.39	316.58	3.96	-48.43
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=CC(Br)=C2)C1	REAL300017747417	0	33	-1.0	-40.73	313.03	4.06	-36.67
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747418	0	41	-1.0	-66.32	344.99	1.20	-65.12
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC=C2SC)C1	REAL300017747419	0	34	-1.0	-43.50	298.01	3.52	-39.98
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC=C2S(=O)(=O)N(C)C)C1	REAL300017747420	0	41	-1.0	-56.58	342.56	3.48	-53.10
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC=C2S(=O)(=O)NC2CC2)C1	REAL300017747421	0	42	-1.0	-66.17	357.76	1.93	-64.24
COC1=C(F)C=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017747422	0	36	-1.0	-40.86	333.85	3.61	-37.25
COC(=O)NC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017747423	0	40	-1.0	-43.74	360.86	2.09	-41.65
COC(=O)C1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C(OC)=C1	REAL300017747424	0	40	-1.0	-56.79	355.23	3.36	-53.43
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=C(F)C=C2C)C1	REAL300017747425	0	33	-1.0	-36.94	303.01	3.88	-33.06
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC([N+](=O)[O-])=C(C)C=C2C)C1	REAL300017747426	0	38	-1.0	-58.01	326.05	4.62	-53.39
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=CC3=CC=CN=C32)C1	REAL300017747427	0	38	-1.0	-52.22	334.74	3.82	-48.40
COC1(C(=O)[O-])CN(S(=O)(=O)C2CCS(=O)(=O)CC2)C1	REAL300017747428	0	36	-1.0	-64.80	313.55	-0.74	-65.54
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3C(=C2)N(C)C(=O)N3C)C1	REAL300017747429	0	40	-1.0	-47.35	350.58	3.55	-43.80
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(N3C=NN=N3)C=C2)C1	REAL300017747430	0	35	-1.0	-47.85	319.20	2.72	-45.13
COC1=CC(F)=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C(F)=C1	REAL300017747431	0	34	-1.0	-57.14	310.13	2.47	-54.67
CCOC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C(C)=C1	REAL300017747432	0	40	-1.0	-43.38	331.39	3.42	-39.96
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747433	0	38	-1.0	-49.33	346.96	-1.05	-50.38
COC1(C(=O)[O-])CN(S(=O)(=O)CCS(C)(=O)=O)C1	REAL300017747434	0	32	-1.0	-54.03	297.94	-2.08	-56.11
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747435	0	39	-1.0	-59.24	335.75	4.25	-54.99
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC=C2OC(F)F)C1	REAL300017747436	0	34	-1.0	-44.72	304.38	2.79	-41.93
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(SC)C=C2)C1	REAL300017747437	0	34	-1.0	-43.46	311.14	3.56	-39.90
CCCOC(=O)C1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747438	0	42	-1.0	-53.71	370.28	5.28	-48.43
CCC(=O)NC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747439	0	40	-1.0	-61.30	348.50	2.58	-58.72
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)C1	REAL300017747440	0	36	-1.0	-40.93	331.91	4.50	-36.43
CCN(CC1=CC=CC=C1)S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747441	0	41	-1.0	-55.59	343.48	4.51	-51.08
CCN1C=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)N=C1C	REAL300017747442	0	36	-1.0	-50.50	316.68	2.33	-48.17
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Cl)N=C2Cl)C1	REAL300017747443	0	29	-1.0	-42.15	287.56	1.61	-40.54
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=C2OCCO3)C1	REAL300017747444	0	36	-1.0	-58.87	315.29	2.55	-56.32
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=NC=CC=C32)C1	REAL300017747445	0	35	-1.0	-45.12	298.94	2.88	-42.24
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC=C(OC(F)F)C=C3CC2)C1	REAL300017747446	0	42	-1.0	-46.19	364.65	4.52	-41.67
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(F)=C2F)C1	REAL300017747447	0	30	-1.0	-56.68	284.17	3.02	-53.66
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=CC=C2F)C1	REAL300017747448	0	30	-1.0	-54.63	299.15	3.58	-51.05
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C)C(C(F)(F)F)=C2)C1	REAL300017747449	0	36	-1.0	-41.17	324.75	4.30	-36.87
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC(C3=CC=C(F)C=C3)=N2)C1	REAL300017747450	0	36	-1.0	-45.25	344.18	3.26	-41.99
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C3C(=C2)C(C)=NN3C)C1	REAL300017747451	0	38	-1.0	-44.80	337.26	2.28	-42.52
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=C(Br)C=C2F)C1	REAL300017747452	0	33	-1.0	-59.49	322.63	4.30	-55.19
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C3ON=C(C)C3=C2)C1	REAL300017747453	0	34	-1.0	-45.32	310.69	-0.47	-45.79
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(CCCCl)C=C2)C1	REAL300017747454	0	39	-1.0	-45.22	352.48	5.39	-39.83
COCC1=CC=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747455	0	37	-1.0	-45.31	325.41	2.35	-42.96
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC([N+](=O)[O-])=CC=C2Br)C1	REAL300017747456	0	32	-1.0	-37.49	305.92	3.85	-33.64
COC(=O)C1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C(C(=O)OC)S1	REAL300017747457	0	39	-1.0	-60.31	362.78	3.65	-56.66
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747458	0	36	-1.0	-60.48	317.20	3.85	-56.63
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=CC=C2Cl)C1	REAL300017747459	0	33	-1.0	-59.71	309.50	4.09	-55.62
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(N3CCCS3(=O)=O)C=C2)C1	REAL300017747460	0	42	-1.0	-57.13	367.52	1.04	-56.09
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)C1	REAL300017747461	0	37	-1.0	-59.65	342.03	3.44	-56.21
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=CC=C2Cl)C1	REAL300017747462	0	30	-1.0	-53.23	302.79	3.90	-49.33
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C3C(=C2)C(=O)NC(=O)N3C)C1	REAL300017747463	0	38	-1.0	-53.40	341.50	0.38	-53.02
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2C)C1	REAL300017747464	0	35	-2.0	-91.44	313.85	3.80	-87.64
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Br)C(C(=O)[O-])=C2)C1	REAL300017747465	0	32	-2.0	-106.15	315.03	3.82	-102.33
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)NCC(=O)[O-])C=C2)C1	REAL300017747466	0	39	-2.0	-95.36	357.08	2.04	-93.32
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747467	0	40	-2.0	-100.11	354.48	4.40	-95.71
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747468	0	39	-2.0	-100.94	345.25	3.86	-97.08
COC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1CC(=O)[O-]	REAL300017747469	0	39	-2.0	-105.69	349.26	3.47	-102.22
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=C(C)C=C2C)C1	REAL300017747470	0	38	-2.0	-110.53	326.11	4.53	-106.00
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=C(O)C=C2C)C1	REAL300017747471	0	36	-2.0	-110.58	319.57	2.07	-108.51
COC1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=CC(C(=O)[O-])=C1OC	REAL300017747472	0	40	-2.0	-114.10	357.10	3.15	-110.95
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(N3CC(C(=O)[O-])CC3=O)C=C2)C1	REAL300017747473	0	43	-2.0	-87.60	376.23	4.17	-83.43
CCOC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017747474	0	39	-2.0	-116.77	347.93	4.31	-112.46
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC(C(=O)[O-])=C2)C1	REAL300017747475	0	29	-2.0	-97.53	290.46	2.23	-95.30
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)OC(C(=O)[O-])=C2)C1	REAL300017747476	0	32	-2.0	-103.70	303.03	2.59	-101.11
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C(OCCO3)C(C(=O)[O-])=C2)C1	REAL300017747477	0	38	-2.0	-116.31	340.96	3.11	-113.20
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCCCC(=O)[O-])C(F)=C2)C1	REAL300017747478	0	42	-2.0	-96.24	378.54	4.59	-91.65
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC(=O)[O-])C(Cl)=C2)C1	REAL300017747479	0	36	-2.0	-91.67	345.90	4.01	-87.66
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC(=O)[O-])C(C)=C2)C1	REAL300017747480	0	39	-2.0	-98.75	349.93	4.33	-94.42
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCCCC(=O)[O-])C(C)=C2)C1	REAL300017747481	0	45	-2.0	-95.78	392.39	5.26	-90.52
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=C(Cl)C(C(=O)[O-])=C2)C1	REAL300017747482	0	32	-2.0	-102.38	326.47	4.19	-98.19
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC(Cl)=C2Cl)C1	REAL300017747483	0	32	-2.0	-96.55	324.80	4.30	-92.25
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C)C(C(=O)[O-])=C2C)C1	REAL300017747484	0	38	-2.0	-105.19	328.17	4.59	-100.60
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2C)C1	REAL300017747485	0	35	-2.0	-91.42	308.18	3.70	-87.72
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300017747486	0	32	-2.0	-103.97	320.08	3.95	-100.02
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(F)=CC(C(=O)[O-])=C2)C1	REAL300017747487	0	32	-2.0	-103.19	305.20	3.40	-99.79
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300017747488	0	32	-2.0	-94.26	309.82	3.84	-90.42
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300017747489	0	32	-2.0	-104.67	303.32	3.38	-101.29
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC(Cl)=C2C)C1	REAL300017747490	0	35	-2.0	-92.40	322.69	4.18	-88.22
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=C(F)C(C(=O)[O-])=C2)C1	REAL300017747491	0	32	-2.0	-104.67	319.50	3.87	-100.80
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(F)=C(Cl)C(C(=O)[O-])=C2)C1	REAL300017747492	0	32	-2.0	-101.81	317.15	3.78	-98.03
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC(C)=C2F)C1	REAL300017747493	0	35	-2.0	-92.73	323.59	3.76	-88.97
CCOC(=O)C1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=CC=C1F	REAL300017747494	0	39	-1.0	-42.60	351.53	4.38	-38.22
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3)C1	REAL300017747495	0	38	-1.0	-46.89	324.59	2.73	-44.16
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(F)=CC=C2Cl)C1	REAL300017747496	0	30	-1.0	-53.61	287.90	3.35	-50.26
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747497	0	49	-1.0	-43.59	368.13	5.46	-38.13
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=C(Cl)C=CC=C2Cl)C1	REAL300017747498	0	33	-1.0	-58.81	323.07	4.53	-54.28
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C#N)C=C2Cl)C1	REAL300017747499	0	31	-1.0	-53.14	302.21	3.67	-49.47
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=C(NC(C)=O)C=C2F)C1	REAL300017747500	0	37	-1.0	-56.87	346.60	2.41	-54.46
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3OC(C)CC3=C2)C1	REAL300017747501	0	38	-1.0	-44.38	327.40	3.25	-41.13
COC1=CC(Cl)=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1Cl	REAL300017747502	0	34	-1.0	-39.41	320.95	2.94	-36.47
CCC1=CC=CC(CC)=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747503	0	42	-1.0	-54.51	326.47	5.86	-48.65
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=CC(S(C)(=O)=O)=C2C)C1	REAL300017747504	0	42	-1.0	-46.98	352.62	1.35	-45.63
COC(=O)C1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=CS1	REAL300017747505	0	33	-1.0	-46.33	317.61	2.32	-44.01
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747506	0	39	-1.0	-60.31	349.49	4.78	-55.53
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC3=CC=CC(Cl)=C3)C=C2)C1	REAL300017747507	0	41	-1.0	-54.60	378.28	6.29	-48.31
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC(C3=CC=CC=C3)=N2)C1	REAL300017747508	0	36	-1.0	-46.65	337.78	3.19	-43.46
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC(C3=CC=C(Cl)C=C3)=N2)C1	REAL300017747509	0	36	-1.0	-45.01	354.50	3.71	-41.30
COC(=O)C1=CC=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1C	REAL300017747510	0	39	-1.0	-56.43	330.93	3.92	-52.51
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=CC([N+](=O)[O-])=C2)C1	REAL300017747511	0	32	-1.0	-38.25	319.84	4.07	-34.18
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747512	0	34	-1.0	-50.12	328.10	3.43	-46.69
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)N(C(C)C)N=C2C)C1	REAL300017747513	0	42	-1.0	-45.54	350.07	3.16	-42.38
CCOC(=O)N1CCC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)CC1	REAL300017747514	0	44	-1.0	-47.11	362.16	2.67	-44.44
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C3=COC(C)=N3)C=C2)C1	REAL300017747515	0	39	-1.0	-47.77	347.33	1.61	-46.16
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C(Cl)C(Cl)=C2)C1	REAL300017747516	0	29	-1.0	-48.79	299.24	1.99	-46.80
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC=CC=C3O2)C1	REAL300017747517	0	33	-1.0	-47.99	300.09	3.16	-44.83
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3OCOC3=C2)C1	REAL300017747518	0	33	-1.0	-42.32	296.38	1.44	-40.88
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C3CCCN23)C1	REAL300017747519	0	34	-1.0	-56.86	300.14	2.35	-54.51
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3OCCCC3=C2)C1	REAL300017747520	0	38	-1.0	-44.45	324.03	3.41	-41.04
COC1=CC=C(Cl)C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747521	0	34	-1.0	-56.43	310.97	2.58	-53.85
COC(=O)C1=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C2=CC=CC=C2S1	REAL300017747522	0	39	-1.0	-49.28	356.70	5.45	-43.83
COC(=O)CC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747523	0	39	-1.0	-60.94	349.11	4.34	-56.60
COC1(C(=O)[O-])CN(S(=O)(=O)C2CC3=CC=CC=C3C2)C1	REAL300017747524	0	37	-1.0	-56.63	317.46	4.65	-51.98
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C3=CC=C(C)C=C3)N=C2)C1	REAL300017747525	0	40	-1.0	-46.07	352.91	4.36	-41.71
COC1(C(=O)[O-])CN(S(=O)(=O)[C@@H]2CCN(C(=O)OCC3=CC=CC=C3)C2)C1	REAL300017747526	0	48	-1.0	-49.13	411.20	4.72	-44.41
COC1(C(=O)[O-])CN(S(=O)(=O)[C@H]2CCN(C(=O)OCC3=CC=CC=C3)C2)C1	REAL300017747527	0	48	-1.0	-51.00	411.23	4.72	-46.28
COC1(C(=O)[O-])CN(S(=O)(=O)C2CN(C(=O)OCC3=CC=CC=C3)C2)C1	REAL300017747528	0	45	-1.0	-47.32	394.44	4.03	-43.29
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC([N+](=O)[O-])=C(C)S2)C1	REAL300017747529	0	32	-1.0	-50.85	310.24	3.22	-47.63
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3CCN(C(C)=O)C3=C2)C1	REAL300017747530	0	41	-1.0	-58.17	350.85	3.75	-54.42
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(Cl)=C2Br)C1	REAL300017747531	0	30	-1.0	-54.20	298.28	3.79	-50.41
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Cl)C(Br)=C2)C1	REAL300017747532	0	30	-1.0	-38.61	306.46	3.86	-34.75
COC1=CC(C)=CC(C)=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747533	0	40	-1.0	-59.40	333.63	4.57	-54.83
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C#N)C(C)=C2)C1	REAL300017747534	0	34	-1.0	-39.40	310.29	3.67	-35.73
COC(=O)C1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1F	REAL300017747535	0	36	-1.0	-43.39	329.64	3.46	-39.93
COC1=CC=C(Cl)C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747536	0	34	-1.0	-41.41	311.34	3.05	-38.36
COC1=CC=C(C)C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747537	0	37	-1.0	-57.75	311.95	2.77	-54.98
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C#N)C(Br)=C2)C1	REAL300017747538	0	31	-1.0	-38.30	310.83	3.67	-34.63
COC1=CC(C)=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1Cl	REAL300017747539	0	37	-1.0	-55.36	327.82	3.33	-52.03
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)S1	REAL300017747540	0	36	-1.0	-40.20	346.02	3.74	-36.46
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(NC(C)=O)C(F)=C2)C1	REAL300017747541	0	37	-1.0	-44.62	331.52	1.79	-42.83
COC1=CC(Cl)=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1OC	REAL300017747542	0	38	-1.0	-54.31	340.07	2.48	-51.83
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC(F)F)C(F)=C2)C1	REAL300017747543	0	34	-1.0	-44.45	315.81	2.28	-42.17
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(F)(F)F)C(F)=C2)C1	REAL300017747544	0	33	-1.0	-41.26	314.66	3.69	-37.57
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1C	REAL300017747545	0	41	-1.0	-42.96	361.63	-0.13	-43.09
CCOC(=O)C1=CC2=CC(S(=O)(=O)N3CC(OC)(C(=O)[O-])C3)=CC=C2S1	REAL300017747546	0	42	-1.0	-45.03	384.97	5.69	-39.34
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(CC#N)=C2)C1	REAL300017747547	0	34	-1.0	-49.40	312.58	3.80	-45.60
COC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C(Br)=C1	REAL300017747548	0	34	-1.0	-53.89	312.98	2.65	-51.24
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(S(C)(=O)=O)N=C2)C1	REAL300017747549	0	35	-1.0	-52.37	327.12	-1.75	-54.12
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C(C=C2C)OCO3)C1	REAL300017747550	0	36	-1.0	-41.91	298.64	1.77	-40.14
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747551	0	36	-1.0	-54.71	322.18	3.91	-50.80
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Cl)C=C2Cl)C1	REAL300017747552	0	30	-1.0	-51.67	298.22	3.80	-47.87
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)C=C(F)C=C2C)C1	REAL300017747553	0	36	-1.0	-50.98	306.38	4.52	-46.46
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC=C2Br)C1	REAL300017747554	0	30	-1.0	-52.91	300.25	3.87	-49.04
COC1=CC2=C(C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1)OCC(=O)N2	REAL300017747555	0	40	-1.0	-44.13	345.28	-0.23	-44.36
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C#N)S2)C1	REAL300017747556	0	28	-1.0	-52.71	284.66	2.45	-50.26
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=NSN=C32)C1	REAL300017747557	0	31	-1.0	-57.24	295.71	1.16	-56.08
COC1=CN=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747558	0	33	-1.0	-53.85	296.73	0.37	-53.48
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(Br)=C2F)C1	REAL300017747559	0	30	-1.0	-55.69	298.48	3.57	-52.12
COC(=O)C1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1OC	REAL300017747560	0	40	-1.0	-44.91	352.42	3.49	-41.42
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC(C(N)=O)=C2)C1	REAL300017747561	0	34	-1.0	-45.52	321.57	0.07	-45.45
CCOC1=CC=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747562	0	37	-1.0	-45.68	321.69	2.86	-42.82
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=C2OC(C)(C)C3)C1	REAL300017747563	0	41	-1.0	-47.84	345.39	3.94	-43.90
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(F)(F)F)C(C#N)=C2)C1	REAL300017747564	0	34	-1.0	-38.95	326.99	3.96	-34.99
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=C(Cl)C=C2Cl)C1	REAL300017747565	0	32	-2.0	-96.35	316.26	4.02	-92.33
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747566	0	36	-2.0	-105.88	322.93	3.11	-102.77
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(O)C(C(=O)[O-])=C2)C1	REAL300017747567	0	33	-2.0	-111.77	307.59	1.38	-110.39
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300017747568	0	36	-2.0	-100.14	332.07	4.75	-95.39
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC=C2Br)C1	REAL300017747569	0	32	-2.0	-98.66	306.06	3.74	-94.92
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300017747570	0	38	-2.0	-90.27	342.97	4.69	-85.58
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC=C2F)C1	REAL300017747571	0	32	-2.0	-99.77	300.79	3.28	-96.49
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300017747572	0	35	-2.0	-91.30	321.57	3.88	-87.42
COC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017747573	0	36	-2.0	-116.32	326.07	3.40	-112.92
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300017747574	0	36	-2.0	-90.85	330.47	3.38	-87.47
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCC(=O)[O-])C(F)=C2)C1	REAL300017747575	0	36	-2.0	-93.27	336.10	3.54	-89.73
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300017747576	0	32	-2.0	-94.98	306.28	3.54	-91.44
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)[O-])C(Cl)=C2)C1	REAL300017747577	0	32	-2.0	-101.47	311.30	3.74	-97.73
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=CC(C(=O)[O-])=C2F)C1	REAL300017747578	0	35	-2.0	-105.62	322.90	3.76	-101.86
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)CCC(=O)[O-])C=C2)C1	REAL300017747579	0	40	-2.0	-90.53	363.14	4.51	-86.02
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)C1	REAL300017747580	0	32	-2.0	-95.51	312.35	3.59	-91.92
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=C(C)C(C(=O)[O-])=C2)C1	REAL300017747581	0	38	-2.0	-111.71	331.65	4.40	-107.31
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300017747582	0	34	-2.0	-99.31	326.98	4.00	-95.31
COC1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C(Cl)C=C1C(=O)[O-]	REAL300017747583	0	36	-2.0	-98.55	336.98	3.90	-94.65
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)[O-])C(Br)=C2)C1	REAL300017747584	0	32	-2.0	-100.70	315.03	3.83	-96.87
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=C(F)C(C(=O)[O-])=C2)C1	REAL300017747585	0	35	-2.0	-100.92	323.64	3.84	-97.08
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=C(C)C=C2F)C1	REAL300017747586	0	35	-2.0	-100.16	316.73	3.82	-96.34
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC(C)=C2Cl)C1	REAL300017747587	0	35	-2.0	-92.67	325.11	4.05	-88.62
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=C(Cl)C(C(=O)[O-])=C2)C1	REAL300017747588	0	35	-2.0	-98.32	330.03	4.15	-94.17
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC(C(=O)[O-])=C2C)C1	REAL300017747589	0	35	-2.0	-91.19	319.68	4.16	-87.03
COC1=CC(Cl)=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017747590	0	36	-2.0	-104.74	331.08	3.70	-101.04
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2OC(F)(F)F)C1	REAL300017747591	0	36	-2.0	-94.97	345.41	3.76	-91.21
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2[N+](=O)[O-])C1	REAL300017747592	0	34	-2.0	-85.06	315.15	5.19	-79.87
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300017747593	0	29	-2.0	-97.49	292.88	2.58	-94.91
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300017747594	0	35	-2.0	-96.85	320.98	3.96	-92.89
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C(C(=O)[O-])=C2)C1	REAL300017747595	0	34	-2.0	-114.38	325.35	4.43	-109.95
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)C=C(C)C(CC(=O)[O-])=C2C)C1	REAL300017747596	0	44	-2.0	-101.56	361.20	6.05	-95.51
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C(=O)[O-])=C2[N+](=O)[O-])C1	REAL300017747597	0	34	-2.0	-116.69	314.59	5.04	-111.65
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C(C)(C)C)SC(C(=O)[O-])=C2)C1	REAL300017747598	0	41	-2.0	-103.46	353.29	5.46	-98.00
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=C(C)C(C(=O)[O-])=C2)C1	REAL300017747599	0	35	-2.0	-104.26	328.65	4.30	-99.96
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(F)=C(C)C(C(=O)[O-])=C2)C1	REAL300017747600	0	35	-2.0	-103.38	319.95	3.91	-99.47
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC=CC=C3C(C(=O)[O-])=C2)C1	REAL300017747601	0	38	-2.0	-106.94	339.84	5.32	-101.62
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(Cl)=C2C#N)C1	REAL300017747602	0	31	-1.0	-59.24	302.14	3.44	-55.80
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C#N)=CC=C2C)C1	REAL300017747603	0	34	-1.0	-57.27	303.21	3.87	-53.40
COC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1C(=O)N(C)C	REAL300017747604	0	44	-1.0	-50.54	373.05	2.54	-48.00
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=C3OC(C)CC3=C2)C1	REAL300017747605	0	38	-1.0	-53.68	345.94	4.02	-49.66
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C([N+](=O)[O-])C(C)=C2)C1	REAL300017747606	0	35	-1.0	-39.66	314.53	3.96	-35.70
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=CC=C2Br)C1	REAL300017747607	0	33	-1.0	-55.48	304.92	4.02	-51.46
COC(=O)C1=COC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747608	0	33	-1.0	-45.80	310.21	1.52	-44.28
COC1=CC=CC=C1N1C=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=N1	REAL300017747609	0	41	-1.0	-49.23	358.68	3.32	-45.91
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C3C=CSC3=C2)C1	REAL300017747610	0	32	-1.0	-44.84	302.33	2.12	-42.72
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(N(C)C(C)=O)C=C2)C1	REAL300017747611	0	40	-1.0	-60.50	350.41	3.56	-56.94
COC1=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)SC=C1	REAL300017747612	0	31	-1.0	-44.82	290.64	1.81	-43.01
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C)C(NC(C)=O)=C2)C1	REAL300017747613	0	40	-1.0	-55.91	344.22	2.52	-53.39
COC1(C(=O)[O-])CN(S(=O)(=O)CCCC(F)(F)F)C1	REAL300017747614	0	32	-1.0	-45.98	295.43	2.30	-43.68
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=NOC3=CC=CC=C32)C1	REAL300017747615	0	35	-1.0	-49.26	318.20	2.62	-46.64
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=C2NC(=O)CO3)C1	REAL300017747616	0	36	-1.0	-59.27	315.11	0.54	-58.73
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3CCCN(C)C3=C2)C1	REAL300017747617	0	42	-1.0	-45.48	344.50	3.19	-42.29
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(F)(F)F)N=C2)C1	REAL300017747618	0	32	-1.0	-42.19	305.83	1.96	-40.23
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=CC=C2Cl)C1	REAL300017747619	0	33	-1.0	-55.84	302.92	3.95	-51.89
COC1=CC=CC(OC)=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747620	0	38	-1.0	-63.86	326.13	3.44	-60.42
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C(Cl)C(C)=C2)C1	REAL300017747621	0	32	-1.0	-51.26	302.81	2.12	-49.14
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3NC(=O)C=CC3=C2)C1	REAL300017747622	0	36	-1.0	-46.60	321.72	1.70	-44.90
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC([N+](=O)[O-])=C2)C1	REAL300017747623	0	29	-1.0	-43.52	291.51	2.40	-41.12
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(C)(C)C)S2)C1	REAL300017747624	0	39	-1.0	-42.18	343.33	4.42	-37.76
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C)=C2C#N)C1	REAL300017747625	0	34	-1.0	-61.23	305.91	3.53	-57.70
COC1=CC(OC)=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747626	0	38	-1.0	-45.95	329.31	1.38	-44.57
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C#N)=CC=C2Cl)C1	REAL300017747627	0	31	-1.0	-55.71	302.25	3.68	-52.03
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3C(=C2)N=CN3C)C1	REAL300017747628	0	36	-1.0	-50.90	318.59	4.12	-46.78
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)C=CC3=CC=CN=C32)C1	REAL300017747629	0	38	-1.0	-66.42	321.97	4.45	-61.97
CCC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1CC	REAL300017747630	0	42	-1.0	-43.10	347.37	5.34	-37.76
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)C=C([N+](=O)[O-])C=C2C)C1	REAL300017747631	0	38	-1.0	-49.55	328.23	5.11	-44.44
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C)=C2Cl)C1	REAL300017747632	0	33	-1.0	-56.27	300.25	3.86	-52.41
COC(=O)C1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C(C)O1	REAL300017747633	0	36	-1.0	-41.83	322.51	2.02	-39.81
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=C(C)S2)C1	REAL300017747634	0	33	-1.0	-52.56	303.15	3.21	-49.35
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)C=CC=C2F)C1	REAL300017747635	0	33	-1.0	-43.55	286.27	3.60	-39.95
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CN=C2N)C1	REAL300017747636	0	31	-1.0	-39.84	286.21	0.40	-39.44
CCC1=NC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)S1	REAL300017747637	0	32	-1.0	-53.20	302.39	1.49	-51.71
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC=C2C2=CC=NO2)C1	REAL300017747638	0	36	-1.0	-41.34	308.18	4.33	-37.01
COC(=O)C1=NSC=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747639	0	32	-1.0	-58.80	300.06	1.28	-57.52
COC(=O)C1=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)SC=N1	REAL300017747640	0	32	-1.0	-48.23	306.16	1.07	-47.16
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=C(F)C(C)=C2)C1	REAL300017747641	0	36	-1.0	-40.59	317.37	4.12	-36.47
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3CCNC(=O)C3=C2)C1	REAL300017747642	0	38	-1.0	-50.88	329.93	1.23	-49.65
COC1(C(=O)[O-])CN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1	REAL300017747643	0	41	-1.0	-42.59	334.51	0.85	-41.74
COC(=O)C1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=CN1C	REAL300017747644	0	37	-1.0	-49.30	331.51	2.75	-46.55
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=CC(Cl)=C2)C1	REAL300017747645	0	29	-1.0	-50.94	283.91	1.60	-49.34
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C)=C2F)C1	REAL300017747646	0	33	-1.0	-57.85	298.18	3.61	-54.24
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)C(C)C)C=C2)C1	REAL300017747647	0	41	-1.0	-55.90	354.77	4.74	-51.16
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC(Cl)=CC=C2F)C1	REAL300017747648	0	33	-1.0	-59.74	318.06	4.19	-55.55
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=C(F)C(Cl)=C2)C1	REAL300017747649	0	33	-1.0	-59.87	318.62	4.20	-55.67
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(F)C=CC=C2Cl)C1	REAL300017747650	0	30	-1.0	-43.05	286.41	3.56	-39.49
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=CC(F)=C2)C1	REAL300017747651	0	33	-1.0	-41.38	298.14	3.51	-37.87
COC1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=CN=C1Cl	REAL300017747652	0	33	-1.0	-41.47	311.19	0.74	-40.73
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC(C#N)=CC=C2F)C1	REAL300017747653	0	34	-1.0	-47.83	321.05	3.70	-44.13
COC(=O)C1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=N1	REAL300017747654	0	35	-1.0	-43.76	321.07	1.47	-42.29
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)C=CN=C2Cl)C1	REAL300017747655	0	29	-1.0	-51.96	289.90	2.30	-49.66
COCC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747656	0	37	-1.0	-44.25	326.00	2.27	-41.98
COC1=CC(C#N)=CC=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747657	0	35	-1.0	-56.53	321.28	3.10	-53.43
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747658	0	36	-1.0	-41.94	341.84	3.94	-38.00
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C(C=C2Cl)NC(=O)O3)C1	REAL300017747659	0	33	-1.0	-38.69	307.13	0.58	-38.11
CCOC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=N1	REAL300017747660	0	36	-1.0	-42.98	319.37	0.25	-42.73
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(CS(C)(=O)=O)C=C2)C1	REAL300017747661	0	39	-1.0	-55.58	355.96	0.75	-54.83
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(F)C(NC(C)=O)=C2)C1	REAL300017747662	0	37	-1.0	-46.81	332.06	1.78	-45.03
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3CCCN(C(C)=O)C3=C2)C1	REAL300017747663	0	44	-1.0	-56.85	361.95	4.22	-52.63
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=C2OCO3)C1	REAL300017747664	0	33	-1.0	-58.77	298.77	1.53	-57.24
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(F)(F)F)C=C2C)C1	REAL300017747665	0	36	-1.0	-40.74	318.80	4.18	-36.56
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747666	0	40	-1.0	-53.01	355.31	0.05	-52.96
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3CCN(C(C)=O)CCC3=C2)C1	REAL300017747667	0	47	-1.0	-49.01	383.53	4.75	-44.26
COC(=O)C1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1C(F)(F)F	REAL300017747668	0	39	-1.0	-42.66	355.26	4.24	-38.42
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(C)C)=CC=C2Cl)C1	REAL300017747669	0	39	-1.0	-41.75	335.83	4.99	-36.76
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC3=CC=CC=C23)C1	REAL300017747670	0	33	-1.0	-42.80	301.36	3.90	-38.90
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC=C2C(F)(F)F)C1	REAL300017747671	0	33	-1.0	-57.42	317.06	4.92	-52.50
COCCNC(=O)C1=CC=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747672	0	44	-1.0	-52.49	381.88	0.83	-51.66
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747673	0	43	-1.0	-45.18	371.13	4.12	-41.06
CCOC(=O)C1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=CC=C1C	REAL300017747674	0	42	-1.0	-43.12	363.03	4.89	-38.23
CCOC(=O)CC1=CC=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747675	0	42	-1.0	-48.75	369.16	4.98	-43.77
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1OC	REAL300017747676	0	41	-1.0	-57.31	367.80	2.60	-54.71
CCOC(=O)C1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C(F)C=C1C	REAL300017747677	0	42	-1.0	-41.93	364.93	4.84	-37.09
COC1(C(=O)[O-])CN(S(=O)(=O)CCC2=CC=CC(Cl)=C2)C1	REAL300017747678	0	36	-1.0	-45.08	332.44	4.67	-40.41
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747679	0	39	-1.0	-58.98	354.48	4.54	-54.44
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C3=CC=CC=C3)=C2)C1	REAL300017747680	0	40	-1.0	-46.21	344.54	6.04	-40.17
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747681	0	44	-1.0	-47.17	390.08	0.33	-46.84
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=CC=C2Br)C1	REAL300017747682	0	33	-1.0	-59.20	312.74	4.21	-54.99
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=CN1C	REAL300017747683	0	42	-1.0	-47.42	372.36	3.86	-43.56
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(F)C=CC=C2OC(F)(F)F)C1	REAL300017747684	0	34	-1.0	-43.23	318.10	3.65	-39.58
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(F)F)C=C2)C1	REAL300017747685	0	33	-1.0	-44.42	305.11	3.47	-40.95
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Cl)N=C2C)C1	REAL300017747686	0	32	-1.0	-40.44	284.91	1.67	-38.77
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Br)N(C)C(C)=N2)C1	REAL300017747687	0	33	-1.0	-48.46	306.51	2.69	-45.77
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=CC([N+](=O)[O-])=C2)C1	REAL300017747688	0	31	-1.0	-50.80	295.54	1.76	-49.04
COC(=O)C(C)(C)CS(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747689	0	38	-1.0	-44.73	319.37	2.58	-42.15
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747690	0	43	-1.0	-52.10	364.29	3.48	-48.62
COC(=O)C1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C(F)=C1	REAL300017747691	0	36	-1.0	-54.23	332.60	3.63	-50.60
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747692	0	41	-1.0	-50.43	364.71	2.07	-48.36
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C)C(C(=O)OC(C)C)=C2)C1	REAL300017747693	0	45	-1.0	-43.47	383.27	5.60	-37.87
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747694	0	42	-1.0	-58.94	375.81	2.11	-56.83
COC(=O)C1(CS(=O)(=O)N2CC(OC)(C(=O)[O-])C2)CCCC1	REAL300017747695	0	42	-1.0	-45.91	338.51	3.99	-41.92
COCC1=CC(Cl)=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747696	0	37	-1.0	-40.81	342.13	3.01	-37.80
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(F)(F)F)C(C)=C2)C1	REAL300017747697	0	36	-1.0	-39.51	324.75	4.29	-35.22
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC3=CC=C(Cl)C=C3)C=C2)C1	REAL300017747698	0	41	-1.0	-42.90	376.38	5.91	-36.99
COC(=O)CC1=CC=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747699	0	39	-1.0	-48.97	347.29	4.07	-44.90
COC1(C(=O)[O-])CN(S(=O)(=O)CC23CCC(CC2)C3)C1	REAL300017747700	0	40	-1.0	-56.89	315.58	4.37	-52.52
COC1(C(=O)[O-])CN(S(=O)(=O)CCC2=CC=CC=C2Br)C1	REAL300017747701	0	36	-1.0	-58.59	333.73	4.86	-53.73
COC(=O)C1(CS(=O)(=O)N2CC(OC)(C(=O)[O-])C2)CCC1	REAL300017747702	0	39	-1.0	-42.20	328.67	3.21	-38.99
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(F)(F)F)S2)C1	REAL300017747703	0	30	-1.0	-38.16	302.89	2.97	-35.19
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747704	0	43	-1.0	-45.29	380.18	3.14	-42.15
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747705	0	46	-1.0	-45.14	402.04	4.07	-41.07
COC(=O)C1(CS(=O)(=O)N2CC(OC)(C(=O)[O-])C2)CCCCC1	REAL300017747706	0	45	-1.0	-44.52	350.76	4.31	-40.21
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747707	0	38	-1.0	-48.82	340.81	3.65	-45.17
COC1(C(=O)[O-])CN(S(=O)(=O)C2=NN(C)C=C2[N+](=O)[O-])C1	REAL300017747708	0	32	-1.0	-51.90	297.87	1.66	-50.24
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CNC3=CC=CC=C23)C1	REAL300017747709	0	34	-1.0	-47.00	300.59	2.58	-44.42
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=C(C=C2)N(C)C2=C3C=CC=C2)C1	REAL300017747710	0	43	-1.0	-49.02	370.16	6.61	-42.41
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=CC(Cl)=C2Br)C1	REAL300017747711	0	33	-1.0	-59.56	327.67	4.65	-54.91
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=CC=CC(F)=C2Br)C1	REAL300017747712	0	33	-1.0	-60.22	318.55	4.23	-55.99
COC1=CC=C(Br)C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1F	REAL300017747713	0	34	-1.0	-45.78	319.29	3.01	-42.77
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=C(C)C=C(C#N)C=C2C)C1	REAL300017747714	0	40	-1.0	-39.52	344.83	5.01	-34.51
COC1(C(=O)[O-])CN(S(=O)(=O)CCC(C)(C)C2CC2)C1	REAL300017747715	0	42	-1.0	-58.63	336.55	4.35	-54.28
COC1(C(=O)[O-])CN(S(=O)(=O)C=CC2=CC=CC=C2Cl)C1	REAL300017747716	0	34	-1.0	-44.76	316.49	4.25	-40.51
COC1(C(=O)[O-])CN(S(=O)(=O)CCCC(C)(F)F)C1	REAL300017747717	0	35	-1.0	-47.31	309.91	2.82	-44.49
COC1(C(=O)[O-])CN(S(=O)(=O)CCCC2=CC=CC=C2)C1	REAL300017747718	0	39	-1.0	-40.38	335.83	5.05	-35.33
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=C(F)C(F)=C2F)C1	REAL300017747719	0	32	-2.0	-92.28	315.56	3.55	-88.73
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)OC(C(N)=O)=C2)C1	REAL300017747720	0	34	-1.0	-42.86	304.20	-1.93	-44.79
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1OC	REAL300017747721	0	43	-2.0	-98.90	375.17	3.76	-95.14
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747722	0	36	-2.0	-99.27	328.91	3.27	-96.00
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C(=O)[O-])=C2F)C1	REAL300017747723	0	32	-2.0	-107.50	304.48	3.48	-104.02
CCCC1=CC=CC=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747724	0	39	-1.0	-53.93	320.81	5.03	-48.90
COC1(C(=O)[O-])CN(S(=O)(=O)CC2=NOC3=C2CCCC3)C1	REAL300017747725	0	39	-1.0	-62.71	334.41	3.64	-59.07
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC=C2C(F)F)C1	REAL300017747726	0	30	-1.0	-40.42	283.75	2.42	-38.00
COC1(C(=O)[O-])CN(S(=O)(=O)CCC2=CC=CC(F)=C2)C1	REAL300017747727	0	36	-1.0	-45.66	322.12	4.23	-41.43
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)N(CC3=CC=CC=C3)N=C2C)C1	REAL300017747728	0	46	-1.0	-45.78	384.47	5.34	-40.44
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=CC=NC=C32)C1	REAL300017747729	0	35	-1.0	-47.69	299.14	2.93	-44.76
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3C(=C2)C(C)(C)CCN3C(C)=O)C1	REAL300017747730	0	50	-1.0	-52.74	395.87	5.19	-47.55
COC(=O)C1=CN(C)C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747731	0	37	-1.0	-57.93	333.78	3.10	-54.83
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3NC(=O)CC(C)(C)C3=C2)C1	REAL300017747732	0	44	-1.0	-43.45	365.87	2.85	-40.60
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3CCN(C(=O)C4CC4)C3=C2)C1	REAL300017747733	0	45	-1.0	-57.27	381.04	5.43	-51.84
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N3CC(OC)(C(=O)[O-])C3)C=C21	REAL300017747734	0	44	-1.0	-58.02	371.16	4.57	-53.45
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C3CCC3)N=C2)C1	REAL300017747735	0	37	-1.0	-44.64	320.84	2.23	-42.41
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=NN2C2CCC2)C1	REAL300017747736	0	37	-1.0	-43.75	315.56	2.76	-40.99
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=NN2CC2CCC2)C1	REAL300017747737	0	40	-1.0	-50.87	338.13	3.37	-47.50
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC(C(=O)[O-])=C2)C1	REAL300017747738	0	34	-3.0	-191.84	327.19	3.90	-187.94
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=CC(C(=O)[O-])=C2O)C1	REAL300017747739	0	36	-2.0	-102.72	326.32	2.21	-100.51
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC=C2[O-])C1	REAL300017747740	0	32	-3.0	-194.16	301.04	1.90	-192.26
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC=C2O)C1	REAL300017747740	1	33	-2.0	-99.76	301.44	1.25	-98.51
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300017747741	0	31	-2.0	-91.51	296.39	1.19	-90.32
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)NN=C2C(=O)[O-])C1	REAL300017747742	0	32	-2.0	-118.87	293.40	1.28	-117.59
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(=O)[O-])=C(F)C=C2C)C1	REAL300017747743	0	35	-2.0	-104.57	308.81	3.83	-100.74
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)OC(C(=O)[O-])=C2)C1	REAL300017747744	0	29	-2.0	-100.20	294.47	2.16	-98.04
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C(C3=CC=CC=C3)S2)C1	REAL300017747745	0	36	-1.0	-45.14	337.18	3.68	-41.46
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3NC(=O)COC3=C2)C1	REAL300017747746	0	36	-1.0	-43.74	321.04	0.01	-43.73
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Br)C=CO2)C1	REAL300017747747	0	27	-1.0	-43.96	271.44	1.39	-42.57
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C3CCCCN23)C1	REAL300017747748	0	37	-1.0	-54.94	316.67	2.79	-52.15
COC1=C(F)C=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1F	REAL300017747749	0	34	-1.0	-40.75	316.21	2.32	-38.43
COC1=CC(F)=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1F	REAL300017747750	0	34	-1.0	-41.06	307.99	2.10	-38.96
CCCCCOC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1C(C)C	REAL300017747751	0	55	-1.0	-42.88	444.79	7.39	-35.49
COC1=CC(C(C)C)=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1C	REAL300017747752	0	46	-1.0	-41.90	360.48	4.25	-37.65
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(F)=CC=C2OC(C)C)C1	REAL300017747753	0	40	-1.0	-42.12	340.77	4.15	-37.97
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)SC=C2C)C1	REAL300017747754	0	33	-1.0	-52.43	294.90	3.59	-48.84
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=C2OC(C)C3)C1	REAL300017747755	0	38	-1.0	-42.89	316.82	3.08	-39.81
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C(C(C)(C)C)S2)C1	REAL300017747756	0	38	-1.0	-42.83	339.01	2.44	-40.39
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C3(C#N)CC3)C=C2)C1	REAL300017747757	0	38	-1.0	-56.72	339.16	5.06	-51.66
COC1=C(F)C=CC(F)=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747758	0	34	-1.0	-44.55	308.09	3.38	-41.17
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)SC(C)=C2Br)C1	REAL300017747759	0	33	-1.0	-40.14	315.29	4.17	-35.97
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)C=C(C)C=C2Br)C1	REAL300017747760	0	33	-1.0	-41.44	318.94	4.89	-36.55
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3C(=C2)N(C(C)=O)CCC3C)C1	REAL300017747761	0	47	-1.0	-57.54	380.28	4.74	-52.80
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)C=CC3=C2OCCO3)C1	REAL300017747762	0	36	-1.0	-58.64	325.84	3.55	-55.09
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3C(=C2)N(C(C)=O)CC3C)C1	REAL300017747763	0	44	-1.0	-57.54	369.91	4.41	-53.13
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC=C2Cl)C1	REAL300017747764	0	27	-1.0	-40.05	269.31	1.99	-38.06
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=NN2C)C1	REAL300017747765	0	30	-1.0	-48.74	293.30	1.08	-47.66
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=CC(C(F)(F)F)=C2)C1	REAL300017747766	0	32	-1.0	-50.68	306.30	2.10	-48.58
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C3N=CC=CN3N=C2C)C1	REAL300017747767	0	35	-1.0	-54.69	311.02	2.37	-52.32
COC1(C(=O)[O-])CN(S(=O)(=O)N2C[C@@H]3CCC[C@@H]3C2)C1	REAL300017747768	0	39	-1.0	-51.85	316.68	2.82	-49.03
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CNC3=CC(Br)=CC=C32)C1	REAL300017747769	0	34	-1.0	-44.42	321.88	3.19	-41.23
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=NON=C3C=C2)C1	REAL300017747770	0	31	-1.0	-39.58	285.22	1.55	-38.03
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC=CC=C3S2)C1	REAL300017747771	0	33	-1.0	-45.00	309.78	3.99	-41.01
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CNC3=C(Br)C=CC=C23)C1	REAL300017747772	0	34	-1.0	-55.85	327.43	3.47	-52.38
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C3NC=C(Cl)C=C23)C1	REAL300017747773	0	33	-1.0	-51.10	313.74	2.39	-48.71
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C3CC3)=NN2C)C1	REAL300017747774	0	37	-1.0	-44.72	322.33	2.49	-42.23
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)C=C(C)C(F)=C2C)C1	REAL300017747775	0	39	-1.0	-40.99	323.54	5.01	-35.98
COC1=CC=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1OC	REAL300017747776	0	38	-1.0	-56.82	329.12	2.59	-54.23
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3OCCNC(=O)C3=C2)C1	REAL300017747777	0	39	-1.0	-45.31	338.65	-0.00	-45.31
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Br)C(C#N)=C2)C1	REAL300017747778	0	31	-1.0	-38.69	310.87	3.67	-35.02
COC1(C(=O)[O-])CN(S(=O)(=O)C2=COC3=CC=CC=C23)C1	REAL300017747779	0	33	-1.0	-45.06	296.83	2.91	-42.15
COC1=CC=C(F)C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1OC	REAL300017747780	0	38	-1.0	-59.03	331.61	3.24	-55.79
COC(=O)C1=C(Br)OC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747781	0	33	-1.0	-50.45	330.79	2.28	-48.17
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C)N=C2C2CCCC2)C1	REAL300017747782	0	43	-1.0	-45.71	346.48	3.21	-42.50
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C#N)SC3=CC=CC=C32)C1	REAL300017747783	0	34	-1.0	-57.54	322.99	4.83	-52.71
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC(F)(F)F)C(C(=O)[O-])=C2)C1	REAL300017747784	0	36	-2.0	-107.64	342.57	3.88	-103.76
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C)N=C2C2CC2)C1	REAL300017747785	0	37	-1.0	-56.49	327.13	2.82	-53.67
COC1(C(=O)[O-])CN(C(=O)CC2=C(Cl)C=CC=C2Cl)C1	REAL300017747786	0	32	-1.0	-48.59	303.61	6.95	-41.64
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC(F)F)C=C2)C1	REAL300017747787	0	34	-1.0	-56.00	311.40	2.48	-53.52
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CNC3=CC=C(Br)C=C32)C1	REAL300017747788	0	34	-1.0	-59.19	327.48	3.48	-55.71
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(F)C=CC3=C2OCO3)C1	REAL300017747789	0	33	-1.0	-47.57	300.39	1.78	-45.79
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C3N=NN(C)C3=CC=C2)C1	REAL300017747790	0	35	-1.0	-64.36	315.49	1.26	-63.10
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC(Cl)=C2[O-])C1	REAL300017747791	0	30	-2.0	-98.80	311.04	2.53	-96.27
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Br)=C(C)C=C2C)C1	REAL300017747792	0	36	-1.0	-54.93	321.98	4.66	-50.27
COC1(C(=O)[O-])CN(S(=O)(=O)N2CCCC(C)(C)C2)C1	REAL300017747793	0	41	-1.0	-51.94	323.12	3.35	-48.59
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC(F)=CC(Cl)=C3OC2)C1	REAL300017747794	0	36	-1.0	-41.91	339.16	3.67	-38.24
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C3C=COC3=C(F)C=C2)C1	REAL300017747795	0	33	-1.0	-43.57	298.50	2.93	-40.64
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C)N=C2C2CCC2)C1	REAL300017747796	0	40	-1.0	-45.88	338.45	2.78	-43.10
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(C)C)=CC=C2C(C)C)C1	REAL300017747797	0	48	-1.0	-57.34	377.39	6.38	-50.96
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C(F)(F)C(F)(F)F)=C2)C1	REAL300017747798	0	36	-1.0	-43.39	341.56	4.51	-38.88
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)SC=C2)C1	REAL300017747799	0	27	-1.0	-53.29	276.02	2.34	-50.95
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(CC3CCC3)N=C2)C1	REAL300017747800	0	40	-1.0	-45.82	344.31	3.29	-42.53
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C3CC3)C=CS2)C1	REAL300017747801	0	34	-1.0	-56.71	311.38	3.81	-52.90
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC=C2OCC2CC2)C1	REAL300017747802	0	41	-1.0	-42.16	363.75	5.51	-36.65
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(C)(C)C(N)=O)C=C2)C1	REAL300017747803	0	43	-1.0	-62.96	361.95	1.30	-61.66
COC1=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C2=NC=CC=C2C=C1	REAL300017747804	0	39	-1.0	-70.65	337.58	4.12	-66.53
CCCC1=CC=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747805	0	39	-1.0	-44.12	334.73	4.84	-39.28
COC(=O)C1=NN(C)C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747806	0	36	-1.0	-51.96	327.64	1.31	-50.65
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(F)=CC=C2C#N)C1	REAL300017747807	0	31	-1.0	-41.04	286.41	2.92	-38.12
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C3CCCC3=NN2C)C1	REAL300017747808	0	37	-1.0	-44.44	316.48	2.18	-42.26
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300017747809	0	34	-1.0	-37.40	326.77	4.12	-33.28
COC(=O)C1=CC2=CC=C(S(=O)(=O)N3CC(OC)(C(=O)[O-])C3)C=C2C=C1	REAL300017747810	0	42	-1.0	-46.24	371.01	5.55	-40.69
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=NN2C(C)(C)C)C1	REAL300017747811	0	39	-1.0	-42.50	308.81	2.32	-40.18
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C(C)(C)C)N=C2)C1	REAL300017747812	0	39	-1.0	-45.69	334.85	2.36	-43.33
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CNN=C2C2CCC2)C1	REAL300017747813	0	37	-1.0	-43.55	307.73	1.44	-42.11
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C(C(F)(F)F)C(C)=C2)C1	REAL300017747814	0	35	-1.0	-50.79	322.97	2.72	-48.07
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(F)=CC(C(F)(F)F)=C2)C1	REAL300017747815	0	33	-1.0	-37.94	315.79	3.85	-34.09
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(CF)C=C2)C1	REAL300017747816	0	33	-1.0	-44.25	298.92	3.36	-40.89
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C(F)(F)F)SC=C2)C1	REAL300017747817	0	30	-1.0	-44.23	279.79	2.62	-41.61
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC(C(F)(F)F)=C2)C1	REAL300017747818	0	30	-1.0	-41.56	302.07	2.74	-38.82
COC1(C(=O)[O-])CN(S(=O)(=O)N2CCC(F)(F)CC2)C1	REAL300017747819	0	35	-1.0	-41.76	300.65	1.94	-39.82
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(F)(F)F)C(Cl)=C2)C1	REAL300017747820	0	33	-1.0	-40.87	322.24	4.05	-36.82
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC=C2C(F)F)C1	REAL300017747821	0	33	-1.0	-63.77	294.71	4.28	-59.49
CCCC(=O)C1=CC=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747822	0	41	-1.0	-51.20	354.92	4.66	-46.54
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC=CC=C3CCC2)C1	REAL300017747823	0	41	-1.0	-42.07	332.87	5.59	-36.48
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3C(=C2)C(=O)OC3(C)C)C1	REAL300017747824	0	40	-1.0	-50.15	350.57	4.32	-45.83
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC(Cl)=CC=C3OC2)C1	REAL300017747825	0	36	-1.0	-42.58	333.35	3.56	-39.02
COC1(C(=O)[O-])CN(S(=O)(=O)N2CC3=CC=CC=C3C2)C1	REAL300017747826	0	36	-1.0	-42.72	313.34	3.25	-39.47
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C#N)=CC=C2OC(F)F)C1	REAL300017747827	0	35	-1.0	-41.20	325.19	3.22	-37.98
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(N3C(=O)CCC3=O)N=C2)C1	REAL300017747828	0	39	-1.0	-53.79	344.48	2.60	-51.19
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC=C2C(F)(F)F)C1	REAL300017747829	0	30	-1.0	-60.58	294.49	3.09	-57.49
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C3CC3)=C2)C1	REAL300017747830	0	37	-1.0	-42.81	319.56	4.88	-37.93
COC1=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=CS1	REAL300017747831	0	31	-1.0	-42.03	289.96	1.18	-40.85
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(F)=CC=C2C(F)(F)F)C1	REAL300017747832	0	33	-1.0	-57.47	306.74	4.47	-53.00
COC(=O)C1=C(C)SC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747833	0	36	-1.0	-50.66	337.12	3.21	-47.45
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C3CC3)C=C2F)C1	REAL300017747834	0	37	-1.0	-44.74	321.55	4.83	-39.91
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=NN2C2CCCC2)C1	REAL300017747835	0	40	-1.0	-43.71	335.12	3.37	-40.34
CCC(C)N1N=CC=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747836	0	39	-1.0	-43.67	330.28	2.66	-41.01
CNC(=O)NC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747837	0	39	-1.0	-62.11	342.97	0.39	-61.72
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(S(C)(=O)=O)=CS2)C1	REAL300017747838	0	33	-1.0	-62.89	326.33	-0.61	-63.50
COC1(C(=O)[O-])CN(S(=O)(=O)N(C)C2CCCCCC2)C1	REAL300017747839	0	44	-1.0	-42.46	341.10	3.47	-38.99
COC1=CC(F)=C(F)C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747840	0	34	-1.0	-39.21	307.30	2.65	-36.56
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C)N=C2C2CCOCC2)C1	REAL300017747841	0	44	-1.0	-43.90	353.99	1.37	-42.53
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C(C)(F)F)=C2)C1	REAL300017747842	0	36	-1.0	-44.00	323.54	4.16	-39.84
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(OC(F)F)=C2)C1	REAL300017747843	0	34	-1.0	-45.49	309.59	2.21	-43.28
COC1(C(=O)[O-])CN(S(=O)(=O)N2CCC(C3=CC=CC=C3)CC2)C1	REAL300017747844	0	45	-1.0	-43.84	365.19	5.10	-38.74
COC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)S1	REAL300017747845	0	31	-1.0	-53.90	295.94	1.35	-52.55
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)C=C(C)C3=CC=CN=C32)C1	REAL300017747846	0	41	-1.0	-64.80	343.26	5.19	-59.61
COC1(C(=O)[O-])CN(S(=O)(=O)N2CCC(C(F)(F)F)CC2)C1	REAL300017747847	0	38	-1.0	-44.10	326.88	2.63	-41.47
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(CCF)N=C2)C1	REAL300017747848	0	33	-1.0	-44.91	303.61	1.25	-43.66
CCOCC1=CC=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747849	0	40	-1.0	-45.35	347.26	3.32	-42.03
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(F)C(C(=O)[O-])=C2F)C1	REAL300017747850	0	32	-2.0	-120.01	303.42	3.28	-116.73
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(F)=C(F)C(C(=O)[O-])=C2)C1	REAL300017747851	0	32	-2.0	-104.19	309.61	3.43	-100.76
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C3=CC=CC=C3)=NN2C)C1	REAL300017747852	0	40	-1.0	-46.77	348.99	4.01	-42.76
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C3CCCCC3)N=C2)C1	REAL300017747853	0	43	-1.0	-44.76	356.73	3.58	-41.18
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC3=CC=CC=C3)C=C2)C1	REAL300017747854	0	41	-1.0	-53.99	361.52	5.77	-48.22
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC=C2CF)C1	REAL300017747855	0	33	-1.0	-56.37	288.10	3.55	-52.82
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=C(Br)C(C)=C2)C1	REAL300017747856	0	36	-1.0	-40.81	328.04	4.52	-36.29
CCN1N=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1Cl	REAL300017747857	0	33	-1.0	-52.94	314.03	1.82	-51.12
COC1(C(=O)[O-])CN(S(=O)(=O)C=CC2=CC=CC=C2Br)C1	REAL300017747858	0	34	-1.0	-44.72	320.51	4.33	-40.39
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)N1CC(OC)(C(=O)[O-])C1)=C2	REAL300017747859	0	36	-1.0	-43.12	356.04	3.77	-39.35
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(F)C=C(Br)C=C2F)C1	REAL300017747860	0	30	-1.0	-53.83	301.95	3.80	-50.03
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(F)(F)F)N=C2F)C1	REAL300017747861	0	32	-1.0	-44.49	307.13	1.81	-42.68
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(F)C=CC3=CN=C(Cl)C=C32)C1	REAL300017747862	0	35	-1.0	-63.26	328.34	4.10	-59.16
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC3=CN=C(Cl)C=C32)C1	REAL300017747863	0	35	-1.0	-47.36	316.04	3.42	-43.94
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C)C3=CC=CC=C32)C1	REAL300017747864	0	39	-1.0	-46.21	321.59	5.29	-40.92
COC1=CC=C(Br)C(F)=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747865	0	34	-1.0	-45.54	322.17	3.79	-41.75
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OCCF)C=C2)C1	REAL300017747866	0	37	-1.0	-57.12	330.08	3.27	-53.85
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3C(=C2)C(C)(C)C(=O)N3C)C1	REAL300017747867	0	44	-1.0	-42.46	374.45	4.27	-38.19
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(F)C(Cl)=C2F)C1	REAL300017747868	0	30	-1.0	-52.27	299.91	3.51	-48.76
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(S(C)(=O)=O)=C(C)O2)C1	REAL300017747869	0	36	-1.0	-57.92	333.19	-1.05	-58.97
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C)N=C2C2=CC=CC=C2)C1	REAL300017747870	0	40	-1.0	-48.13	343.36	3.93	-44.20
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(NC(=O)C(F)(F)F)C=N2)C1	REAL300017747871	0	36	-1.0	-58.00	343.65	0.29	-57.71
COC1(C(=O)[O-])CN(S(=O)(=O)C=CC2=CC=C(F)C=C2)C1	REAL300017747872	0	34	-1.0	-54.61	310.48	4.15	-50.46
COC1(C(=O)[O-])CN(S(=O)(=O)C=CC2=CC=CC(Br)=C2)C1	REAL300017747873	0	34	-1.0	-41.02	323.53	4.57	-36.45
COC1(C(=O)[O-])CN(S(=O)(=O)C=CC2=CC=C(Br)C=C2)C1	REAL300017747874	0	34	-1.0	-54.11	325.36	4.71	-49.40
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C3CC3)S2)C1	REAL300017747875	0	34	-1.0	-42.38	314.14	4.10	-38.28
COC(=O)C1CCCCN1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747876	0	41	-1.0	-57.02	330.70	3.12	-53.90
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3C(=C2)C(C)(C)CCC3(C)C)C1	REAL300017747877	0	52	-1.0	-44.53	400.04	6.96	-37.57
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C#N)C([N+](=O)[O-])=C2)C1	REAL300017747878	0	33	-1.0	-41.27	315.78	3.59	-37.68
COC1=CC=C(C=C(C)S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747879	0	41	-1.0	-56.16	348.73	3.97	-52.19
COC(=O)C=CC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1	REAL300017747880	0	40	-1.0	-57.37	358.82	4.79	-52.58
CCOC(=O)C1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=NN1	REAL300017747881	0	36	-1.0	-44.25	331.31	0.35	-43.90
CCOC(=O)C1=N[N-]C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747881	1	35	-2.0	-92.02	327.44	0.34	-91.68
CCOC(=O)C1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=N[N-]1	REAL300017747881	1	35	-2.0	-92.01	327.54	0.34	-91.67
COC1=CSC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1OC	REAL300017747882	0	35	-1.0	-56.64	324.97	0.80	-55.84
COC1(C(=O)[O-])CN(C(=O)N2C[C@H]3CC[C@@](C)(C2)C3(C)C)C1	REAL300017747883	0	47	-1.0	-50.44	333.21	7.38	-43.06
COC1(C(=O)[O-])CN(S(=O)(=O)N2C[C@@H]3CCCC[C@@H]3C2)C1	REAL300017747884	0	42	-1.0	-52.31	331.35	3.31	-49.00
COC1(C(=O)[O-])CN(S(=O)(=O)N(C)CCC2=CC=CC=C2)C1	REAL300017747885	0	41	-1.0	-55.70	350.10	4.71	-50.99
COC1(C(=O)[O-])CN(C(=O)N(C2=CC=CC=C2)C2=CC=CC=C2)C1	REAL300017747886	0	41	-1.0	-44.50	331.94	8.65	-35.85
COC1(C(=O)[O-])CN(C(=O)N2CCC(CC3=CC=CC=C3)CC2)C1	REAL300017747887	0	47	-1.0	-43.75	362.12	8.57	-35.18
COC1(C(=O)[O-])CN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1	REAL300017747888	0	48	-1.0	-50.57	366.79	5.51	-45.06
COC(=O)C1CCN(C(=O)N2CC(OC)(C(=O)[O-])C2)CC1	REAL300017747889	0	40	-1.0	-50.73	318.46	5.38	-45.35
COC1(C(=O)[O-])CN(C(=O)N(C)C2CCS(=O)(=O)C2)C1	REAL300017747890	0	37	-1.0	-51.12	302.29	1.10	-50.02
COC1(C(=O)[O-])CN(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)C1	REAL300017747891	0	49	-1.0	-49.63	380.16	6.20	-43.43
COC(=O)C1CN(C(=O)N2CC(OC)(C(=O)[O-])C2)CCO1	REAL300017747892	0	38	-1.0	-43.54	310.81	3.40	-40.14
COC1=C(Br)C=CC(F)=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747893	0	34	-1.0	-43.53	320.21	3.90	-39.63
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(Cl)=C2OC(F)F)C1	REAL300017747894	0	34	-1.0	-60.73	320.84	3.74	-56.99
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(F)C(OC(F)F)=C2)C1	REAL300017747895	0	34	-1.0	-44.29	315.81	2.42	-41.87
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C3C=CC=CC3=NN2C)C1	REAL300017747896	0	36	-1.0	-47.27	314.72	2.70	-44.57
COC1(C(=O)[O-])CN(C(=O)N2CCC(OC(C)=O)CC2)C1	REAL300017747897	0	40	-1.0	-52.01	319.64	5.63	-46.38
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3C(=C2)C=CN3C)C1	REAL300017747898	0	37	-1.0	-48.17	324.04	4.53	-43.64
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(F)=C2C(F)(F)F)C1	REAL300017747899	0	33	-1.0	-63.33	305.04	4.35	-58.98
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=C3OCCCOC3=C2)C1	REAL300017747900	0	39	-1.0	-40.90	349.21	3.27	-37.63
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=C(Cl)S2)C1	REAL300017747901	0	27	-1.0	-38.87	296.00	2.65	-36.22
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)N(C)N=C2)C1	REAL300017747902	0	30	-1.0	-53.11	292.26	0.95	-52.16
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)N(C3=CC=CC=C3)N=C2C)C1	REAL300017747903	0	43	-1.0	-53.14	364.66	5.28	-47.86
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=C3C(=C2)C(C)(C)C(=O)N3C)C1	REAL300017747904	0	47	-1.0	-45.01	388.76	4.54	-40.47
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(Cl)N=C3C=C(Cl)C=CN32)C1	REAL300017747905	0	33	-1.0	-44.65	326.60	4.17	-40.48
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C(=O)C(F)F)C=C2)C1	REAL300017747906	0	35	-1.0	-56.72	324.85	3.57	-53.15
COC(=O)[C@@H]1CCCN1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747907	0	38	-1.0	-60.55	327.55	2.27	-58.28
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(OC3=CC=CC=C3)=C2)C1	REAL300017747908	0	41	-1.0	-45.40	359.06	5.48	-39.92
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC=C2C(C)(F)F)C1	REAL300017747909	0	36	-1.0	-51.22	306.89	4.65	-46.57
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3NC(=O)C(F)(F)C3=C2)C1	REAL300017747910	0	35	-1.0	-46.51	325.20	1.21	-45.30
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(Cl)C3=NSN=C32)C1	REAL300017747911	0	31	-1.0	-46.06	311.83	1.37	-44.69
COC1(C(=O)[O-])CN(C(=O)N2CCCC(OC(C)=O)C2)C1	REAL300017747912	0	40	-1.0	-58.44	320.84	5.68	-52.76
COCN1N=CC=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747913	0	34	-1.0	-51.64	305.23	-0.87	-52.51
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=C(Cl)C=C2C)C1	REAL300017747914	0	32	-1.0	-37.92	285.83	1.73	-36.19
C=C(C)COC1=CC=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747915	0	41	-1.0	-46.19	353.98	4.26	-41.93
CCN1C=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C(C2CC2)=N1	REAL300017747916	0	40	-1.0	-45.14	339.34	3.20	-41.94
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)C=CC3=NSN=C32)C1	REAL300017747917	0	34	-1.0	-61.75	307.63	2.09	-59.66
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC=C(Cl)C=C3C=C2)C1	REAL300017747918	0	36	-1.0	-43.62	332.98	5.42	-38.20
COC1(C(=O)[O-])CN(S(=O)(=O)N2CCC(OC(C)=O)C2)C1	REAL300017747919	0	38	-1.0	-56.33	331.94	2.09	-54.24
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CC(C3=CC=CC=C3)=C2)C1	REAL300017747920	0	40	-1.0	-42.66	361.27	6.71	-35.95
CCC1=CC(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=CC=C1Br	REAL300017747921	0	36	-1.0	-40.04	329.37	4.65	-35.39
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=NN2C2CCCC2)C1	REAL300017747922	0	43	-1.0	-51.40	358.85	4.11	-47.29
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(Cl)=CS2)C1	REAL300017747923	0	27	-1.0	-38.49	279.14	2.29	-36.20
COCCC1=CC=C(OC)C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747924	0	44	-1.0	-44.28	371.18	3.03	-41.25
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC3=CC=CC=C3C=C2Cl)C1	REAL300017747925	0	36	-1.0	-56.06	326.85	5.53	-50.53
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C3COCCC3=NN2C)C1	REAL300017747926	0	38	-1.0	-46.11	322.60	0.50	-45.61
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC=C2C2CC2)C1	REAL300017747927	0	37	-1.0	-57.70	307.37	4.70	-53.00
COC1(C(=O)[O-])CN(S(=O)(=O)N2CCC(C)(C)CC2)C1	REAL300017747928	0	41	-1.0	-42.17	323.35	2.64	-39.53
COC1(C(=O)[O-])CN(S(=O)(=O)N2CCC(COC(C)=O)CC2)C1	REAL300017747929	0	44	-1.0	-55.63	366.61	3.60	-52.03
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747930	0	44	-1.0	-46.16	378.57	3.45	-42.71
COC1(C(=O)[O-])CN(S(=O)(=O)N2CCN(CC(F)F)CC2)C1	REAL300017747931	0	40	-1.0	-56.58	335.77	0.72	-55.86
COC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C(C)=N1	REAL300017747932	0	36	-1.0	-41.66	300.05	-0.30	-41.96
COC1=NC=C(C)C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747933	0	36	-1.0	-45.78	313.89	0.52	-45.26
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC3CCOCC3)C=C2)C1	REAL300017747934	0	45	-1.0	-55.03	373.64	3.23	-51.80
COC1=NC=C(Cl)C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747935	0	33	-1.0	-41.70	309.17	0.37	-41.33
COC1=NC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1C	REAL300017747936	0	36	-1.0	-52.56	319.47	0.32	-52.24
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(CC(C)C)N=C2)C1	REAL300017747937	0	39	-1.0	-45.10	333.88	2.71	-42.39
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN(C(C)C)N=C2C)C1	REAL300017747938	0	39	-1.0	-55.26	335.55	2.62	-52.64
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CSC(C(F)(F)F)=N2)C1	REAL300017747939	0	29	-1.0	-45.39	298.60	0.50	-44.89
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C#N)C=CS2)C1	REAL300017747940	0	28	-1.0	-59.93	281.64	2.27	-57.66
COC1(C(=O)[O-])CN(S(=O)(=O)C=CC2=CC=C(Cl)C=C2Cl)C1	REAL300017747941	0	34	-1.0	-42.64	333.21	4.76	-37.88
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=NN2C(C)C)C1	REAL300017747942	0	36	-1.0	-42.73	311.72	2.01	-40.72
COC(=O)C1=NC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C1C	REAL300017747943	0	38	-1.0	-52.00	338.53	2.24	-49.76
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C#N)=CC=C2[N+](=O)[O-])C1	REAL300017747944	0	33	-1.0	-43.17	299.51	4.02	-39.15
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=NN2CC2CC2)C1	REAL300017747945	0	37	-1.0	-41.64	319.15	2.69	-38.95
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=NN2C2=CC=CC=C2)C1	REAL300017747946	0	37	-1.0	-47.94	319.92	3.72	-44.22
COC1=NOC(CS(=O)(=O)N2CC(OC)(C(=O)[O-])C2)=C1	REAL300017747947	0	33	-1.0	-61.78	303.96	-0.79	-62.57
COC1(C(=O)[O-])CN(S(=O)(=O)N2CCC3=CC=CN=C32)C1	REAL300017747948	0	35	-1.0	-49.98	305.41	3.00	-46.98
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)N(C(C)C)N=C2)C1	REAL300017747949	0	39	-1.0	-57.25	334.91	2.69	-54.56
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC(C3CC3(F)F)=C2)C1	REAL300017747950	0	37	-1.0	-44.28	330.20	4.83	-39.45
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CN=CC(C(F)F)=C2)C1	REAL300017747951	0	32	-1.0	-54.07	299.49	1.93	-52.14
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC3=CC=CC=C3C)C=C2)C1	REAL300017747952	0	44	-1.0	-43.84	379.74	6.11	-37.73
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C3CC3(F)F)C=C2)C1	REAL300017747953	0	37	-1.0	-45.17	332.43	4.78	-40.39
COC1(C(=O)[O-])CN(C(=O)N2CCC(C(F)(F)F)CC2)C1	REAL300017747954	0	37	-1.0	-43.52	301.39	5.28	-38.24
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CNC3=CC(Cl)=CC=C32)C1	REAL300017747955	0	34	-1.0	-44.42	317.33	3.08	-41.34
COC1(C(=O)[O-])CN(C(=O)N2CC=C(Br)CC2)C1	REAL300017747956	0	32	-1.0	-48.82	277.89	5.31	-43.51
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C(F)F)=CC=C2F)C1	REAL300017747957	0	33	-1.0	-45.70	306.58	3.66	-42.04
COC1(C(=O)[O-])CN(S(=O)(=O)N(C)C2CCS(=O)(=O)C2)C1	REAL300017747958	0	38	-1.0	-62.10	330.31	-1.30	-63.40
COC1(C(=O)[O-])CN(S(=O)(=O)N2CC3CCC(C2)O3)C1	REAL300017747959	0	37	-1.0	-42.80	302.13	0.66	-42.14
COC1(C(=O)[O-])CN(S(=O)(=O)N2CCC(C#N)CC2)C1	REAL300017747960	0	36	-1.0	-55.52	309.70	2.31	-53.21
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C3CC(C(=O)[O-])CC3=C2)C1	REAL300017747961	0	39	-2.0	-101.79	344.24	5.08	-96.71
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=CC=C2C2CC2(F)F)C1	REAL300017747962	0	37	-1.0	-54.48	318.06	4.80	-49.68
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C)C(Cl)=C2Cl)C1	REAL300017747963	0	33	-1.0	-42.63	309.40	4.12	-38.51
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(OC(F)(F)F)C=C2F)C1	REAL300017747964	0	34	-1.0	-52.77	323.83	2.75	-50.02
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(F)N(C3=CC=CC=C3)N=C2)C1	REAL300017747965	0	37	-1.0	-46.87	336.44	3.71	-43.16
COC1=CC=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C(C(F)F)=C1	REAL300017747966	0	37	-1.0	-43.46	320.15	3.24	-40.22
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)N1CC(OC)(C(=O)[O-])C1	REAL300017747967	0	36	-1.0	-40.91	331.57	0.87	-40.04
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC=C(C)C3=CC=CN=C32)C1	REAL300017747968	0	38	-1.0	-64.21	330.05	4.08	-60.13
COC1(C(=O)[O-])CN(C(=O)N2CC(OCC3=CC=CC=C3)C2)C1	REAL300017747969	0	42	-1.0	-48.94	349.62	6.33	-42.61
COC1(C(=O)[O-])CN(C(=O)N2CC(NC(=O)OC(C)(C)C)C2)C1	REAL300017747970	0	45	-1.0	-54.30	360.43	3.12	-51.18
COC1(C(=O)[O-])CN(C(=O)N2CCC(COC(C)=O)CC2)C1	REAL300017747971	0	43	-1.0	-52.92	340.95	6.33	-46.59
COC(=O)C1CCCN(C(=O)N2CC(OC)(C(=O)[O-])C2)C1	REAL300017747972	0	40	-1.0	-43.64	318.72	4.98	-38.66
COC1(C(=O)[O-])CN(S(=O)(=O)N2CC=C(Br)CC2)C1	REAL300017747973	0	33	-1.0	-37.74	302.34	2.51	-35.23
CCC1=C(S(=O)(=O)N2CC(OC)(C(=O)[O-])C2)C=C(C(=O)[O-])O1	REAL300017747974	0	35	-2.0	-106.31	314.14	2.84	-103.47
COC1(C(=O)[O-])CN(S(=O)(=O)N2CCC(F)(F)C2)C1	REAL300017747975	0	32	-1.0	-53.80	288.98	1.37	-52.43
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CC(C)=CC=C2OC(C)C)C1	REAL300017747976	0	43	-1.0	-60.05	359.56	4.83	-55.22
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C(C)SC(Cl)=C2)C1	REAL300017747977	0	30	-1.0	-52.89	294.96	3.19	-49.70
COC1(C(=O)[O-])CN(S(=O)(=O)C2=CNC3=CC(C(F)(F)F)=CC=C32)C1	REAL300017747978	0	37	-1.0	-44.19	339.57	3.58	-40.61
COC1(C(=O)[O-])CN(S(=O)(=O)C2=C3CCCCN3N=C2)C1	REAL300017747979	0	37	-1.0	-44.11	308.60	1.77	-42.34
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C)N=C2)CC1	REAL300017747980	0	42	-1.0	-56.83	339.66	4.84	-51.99
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(CC)C(C(=O)[O-])=C2)CC1	REAL300017747981	0	48	-2.0	-103.78	391.49	7.89	-95.89
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C)C=C2)CC1	REAL300017747982	0	45	-1.0	-53.71	355.80	7.79	-45.92
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(F)=CC(Cl)=C2)CC1	REAL300017747983	0	42	-1.0	-50.78	357.54	7.71	-43.07
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300017747984	0	44	-2.0	-103.42	362.87	7.68	-95.74
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300017747985	0	47	-2.0	-103.98	379.59	8.22	-95.76
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300017747986	0	44	-2.0	-96.69	362.83	7.68	-89.01
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CC(C)=C2C)CC1	REAL300017747987	0	50	-2.0	-106.39	386.15	8.56	-97.83
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(CC(=O)[O-])S2)CC1	REAL300017747988	0	44	-2.0	-97.74	377.43	7.62	-90.12
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300017747989	0	47	-2.0	-105.39	369.24	8.05	-97.34
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300017747990	0	41	-2.0	-98.45	356.05	6.70	-91.75
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CC=C2CC)CC1	REAL300017747991	0	50	-2.0	-100.25	396.18	9.55	-90.70
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CN(C)C(C(=O)[O-])=C2)CC1	REAL300017747992	0	45	-2.0	-102.26	369.50	7.03	-95.23
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C)=C(C(=O)[O-])S2)CC1	REAL300017747993	0	44	-2.0	-108.86	374.59	7.36	-101.50
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=C(C)OC(C)=C2C(=O)[O-])CC1	REAL300017747994	0	47	-2.0	-110.54	374.26	7.96	-102.58
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300017747995	0	47	-2.0	-100.68	367.25	7.99	-92.69
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(CC)C(C(=O)[O-])=C2)CC1	REAL300017747996	0	50	-2.0	-103.40	396.79	8.86	-94.54
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])C(C)=C2)CC1	REAL300017747997	0	47	-2.0	-96.64	379.57	8.22	-88.42
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)CC2=CC=CC=C2C#N)CC1	REAL300017747998	0	46	-1.0	-61.98	376.53	8.06	-53.92
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC(C)=C(C)C([N+](=O)[O-])=C2)CC1	REAL300017747999	0	50	-1.0	-55.16	395.48	8.83	-46.33
C=CCCC1(C(=O)[O-])CCN(S(=O)(=O)C2=CC([N+](=O)[O-])=CC(C)=C2C)CC1	REAL300017748000	0	50	-1.0	-55.81	386.03	8.68	-47.13
CC1=CC=C(CS(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1F	REAL300017769099	0	38	-1.0	-50.80	330.73	5.28	-45.52
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(CC#N)C=C2)C1	REAL300017769100	0	36	-1.0	-56.11	322.43	5.03	-51.08
COC(=O)C1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC(F)=C1F	REAL300017769101	0	38	-1.0	-51.42	345.81	4.60	-46.82
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=C4C(=C2)CC(=O)N4CCC3)C1	REAL300017769102	0	44	-1.0	-52.60	364.58	5.30	-47.30
CC1(C(=O)[O-])CC(NS(=O)(=O)N2CCC3(CCCCC3)CC2)C1	REAL300017769103	0	50	-1.0	-49.51	363.02	5.83	-43.68
CC1=NC2=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=CC=C2C=C1	REAL300017769104	0	40	-1.0	-56.70	342.08	5.08	-51.62
CC1(C(=O)[O-])CC(NS(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])C1	REAL300017769105	0	40	-1.0	-64.51	345.18	5.74	-58.77
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN(C3CCOCC3)N=C2)C1	REAL300017769106	0	43	-1.0	-49.98	357.35	2.40	-47.58
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769107	0	46	-1.0	-53.93	402.70	4.91	-49.02
CCCN1C=NC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769108	0	38	-1.0	-56.73	324.22	4.96	-51.77
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Br)=C(C#N)C=C2F)C1	REAL300017769109	0	33	-1.0	-48.71	318.55	4.50	-44.21
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=CC(Br)=C(C#N)C=C2F)C1	REAL300017769109	1	32	-2.0	-102.61	325.85	4.55	-98.06
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(C#N)SC=C2)C1	REAL300017769110	0	30	-1.0	-57.76	273.57	2.72	-55.04
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2CCC(F)CC2)C1	REAL300017769111	0	41	-1.0	-51.05	329.31	5.06	-45.99
CC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1Cl	REAL300017769112	0	35	-1.0	-49.19	315.67	4.95	-44.24
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C3CCC(=O)C3=C2)C1	REAL300017769113	0	38	-1.0	-64.83	328.31	4.84	-59.99
CC1=CSC(C2=CC=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=C2)=N1	REAL300017769114	0	41	-1.0	-54.33	366.43	5.33	-49.00
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1F	REAL300017769115	0	38	-1.0	-61.14	347.76	4.73	-56.41
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-]C2CC(C)(C(=O)[O-])C2)=C1F	REAL300017769115	1	37	-2.0	-115.59	355.05	4.77	-110.82
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769116	0	41	-1.0	-53.47	353.16	4.89	-48.58
CC1=C(Br)C=CC=C1CS(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769117	0	38	-1.0	-50.41	336.44	5.74	-44.67
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC(F)=CC=C2Cl)C1	REAL300017769118	0	35	-1.0	-50.39	319.36	5.39	-45.00
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Cl)=CC(Br)=C2)C1	REAL300017769119	0	32	-1.0	-48.02	318.22	4.99	-43.03
CC1=CC(C(N)=O)=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769120	0	39	-1.0	-66.06	336.13	1.29	-64.77
CCCCCCCCOC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769121	0	57	-1.0	-50.11	460.52	8.79	-41.32
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769122	0	47	-1.0	-53.77	390.06	6.20	-47.57
CCC1CCN(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)CC1	REAL300017769123	0	43	-1.0	-49.03	337.33	4.32	-44.71
CC1(C(=O)[O-])CC(NS(=O)(=O)CCC2=CC=C(F)C=C2)C1	REAL300017769124	0	38	-1.0	-51.48	331.92	5.43	-46.05
CC1(C(=O)[O-])CC(NS(=O)(=O)CCC2=CC=CC=C2F)C1	REAL300017769125	0	38	-1.0	-55.83	331.07	5.39	-50.44
CC1(C(=O)[O-])CC(NS(=O)(=O)CCC2=CC=CC=C2Cl)C1	REAL300017769126	0	38	-1.0	-54.38	338.20	5.72	-48.66
COC1=CC(F)=C(Br)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769127	0	36	-1.0	-50.58	335.87	4.28	-46.30
COC1=CC2=C(C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1)C(=O)NCCC2	REAL300017769128	0	47	-1.0	-67.15	384.60	2.71	-64.44
CC(=O)N1CCC2=C(C=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)S2)C1	REAL300017769129	0	43	-1.0	-57.63	371.43	4.36	-53.27
CC1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)SC2=CC=C(C#N)C=C12	REAL300017769130	0	39	-1.0	-53.83	353.92	6.43	-47.40
COC1CCN(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)CC1	REAL300017769131	0	41	-1.0	-50.93	326.12	1.89	-49.04
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC(F)=CC=C2Br)C1	REAL300017769132	0	35	-1.0	-49.96	322.59	5.50	-44.46
CCC(C)OC1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769133	0	45	-1.0	-50.37	370.23	5.52	-44.85
CC(CC(F)(F)F)CS(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769134	0	37	-1.0	-55.24	316.27	4.05	-51.19
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C([N+](=O)[O-])C3=CC=CN=C3C=C2)C1	REAL300017769135	0	39	-1.0	-52.59	346.51	5.68	-46.91
CC1=COC(C2=CC=C(C)C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)=C2)=N1	REAL300017769136	0	44	-1.0	-58.85	372.82	3.84	-55.01
COC1=CC(F)=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769137	0	36	-1.0	-50.70	314.93	3.68	-47.02
COC(=O)C1=C(C)C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)O1	REAL300017769138	0	38	-1.0	-55.88	337.63	3.23	-52.65
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]C2CC(C)(C(=O)[O-])C2)O1	REAL300017769138	1	37	-2.0	-107.81	337.34	2.96	-104.85
CCC1=NC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CN1CC1CC1	REAL300017769139	0	45	-1.0	-57.14	375.74	5.64	-51.50
CC(=O)N1CC2=CC=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=C2C1	REAL300017769140	0	43	-1.0	-53.97	363.64	4.33	-49.64
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN=C(C3CC3)S2)C1	REAL300017769141	0	35	-1.0	-49.92	321.38	3.36	-46.56
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN=C3NC=C(Br)C=C23)C1	REAL300017769142	0	35	-1.0	-62.78	329.66	3.65	-59.13
CCCOC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C(C)C	REAL300017769143	0	51	-1.0	-51.93	411.66	6.91	-45.02
CC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(C)=C1[N+](=O)[O-]	REAL300017769144	0	40	-1.0	-50.09	344.12	6.21	-43.88
CN1N=CC(C2CC2)=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769145	0	39	-1.0	-49.12	321.23	4.00	-45.12
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=NN2CCC2=CC=CC=C2)C1	REAL300017769146	0	45	-1.0	-53.65	381.91	6.12	-47.53
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C(F)=C2)C1	REAL300017769147	0	46	-1.0	-49.72	397.68	7.21	-42.51
COC(CS(=O)(=O)NC1CC(C)(C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300017769148	0	42	-1.0	-50.40	362.07	4.97	-45.43
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=C4C(=C2)CCN4C(=O)CC3)C1	REAL300017769149	0	44	-1.0	-54.19	364.26	5.30	-48.89
COC(=O)NC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017769150	0	40	-1.0	-53.52	362.10	2.76	-50.76
COC(=O)C1=CC=CC2=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=CC=C12	REAL300017769151	0	44	-1.0	-55.76	371.31	6.71	-49.05
COC(=O)NC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C	REAL300017769152	0	43	-1.0	-57.59	365.91	3.05	-54.54
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2(C(F)F)CCCC2)C1	REAL300017769153	0	41	-1.0	-51.79	322.47	5.52	-46.27
CCOC1(CS(=O)(=O)NC2CC(C)(C(=O)[O-])C2)CCOCC1	REAL300017769154	0	46	-1.0	-53.55	353.09	2.87	-50.68
CCOC(CS(=O)(=O)NC1CC(C)(C(=O)[O-])C1)C1CC1	REAL300017769155	0	42	-1.0	-53.18	344.34	4.16	-49.02
COC(=O)C1=CC(F)=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1F	REAL300017769156	0	38	-1.0	-61.08	337.44	4.29	-56.79
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-]C2CC(C)(C(=O)[O-])C2)=C1F	REAL300017769156	1	37	-2.0	-114.92	344.73	4.33	-110.59
CC(=O)N1CCC2=CC(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)=C(Cl)C=C21	REAL300017769157	0	43	-1.0	-56.10	372.60	5.45	-50.65
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769158	0	35	-1.0	-50.59	321.80	2.47	-48.12
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(SC3=CC=CC=C3)=C2)C1	REAL300017769159	0	43	-1.0	-56.24	380.83	7.96	-48.28
CC1=CC(Br)=C(F)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769160	0	35	-1.0	-52.49	322.70	5.32	-47.17
CC1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1Br	REAL300017769161	0	35	-1.0	-50.29	314.89	5.16	-45.13
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769162	0	38	-1.0	-53.09	338.61	5.01	-48.08
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN(C3CCOC3)N=C2)C1	REAL300017769163	0	40	-1.0	-53.71	338.23	1.62	-52.09
COC1=CC(Br)=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769164	0	36	-1.0	-51.17	330.99	3.78	-47.39
COC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017769165	0	38	-1.0	-48.05	332.39	4.95	-43.10
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769166	0	38	-1.0	-54.32	334.06	5.76	-48.56
COCCN1C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=N1	REAL300017769167	0	39	-1.0	-54.78	339.95	1.48	-53.30
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769168	0	45	-1.0	-54.62	366.91	5.21	-49.41
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OCC(F)F)C=C2)C1	REAL300017769169	0	39	-1.0	-52.72	344.54	4.40	-48.32
CCCCCCCCN1N=C(C)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1C	REAL300017769170	0	59	-1.0	-47.84	463.14	8.27	-39.57
CC1(C(=O)[O-])CC(NS(=O)(=O)CCC2=CC=C([N+](=O)[O-])C=C2)C1	REAL300017769171	0	40	-1.0	-54.21	353.73	6.03	-48.18
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(F)C(Br)=C2)C1	REAL300017769172	0	32	-1.0	-48.08	303.87	4.88	-43.20
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC=C(F)C=C2F)C1	REAL300017769173	0	35	-1.0	-54.92	315.74	4.67	-50.25
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C3CCS(=O)(=O)C3=C2)C1	REAL300017769174	0	39	-1.0	-59.64	344.82	1.73	-57.91
CCN1C(=O)OC2=CC(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)=CC=C21	REAL300017769175	0	41	-1.0	-60.59	356.12	4.82	-55.77
CC1=C(Br)C=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769176	0	35	-1.0	-49.58	312.86	5.26	-44.32
COCC1=CC=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769177	0	39	-1.0	-51.48	326.97	3.95	-47.53
COC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1Br	REAL300017769178	0	36	-1.0	-49.78	330.12	3.83	-45.95
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(Cl)SC(S(C)(=O)=O)=C2)C1	REAL300017769179	0	35	-1.0	-59.11	349.32	0.95	-58.16
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN(CC(F)(F)F)N=C2)C1	REAL300017769180	0	35	-1.0	-51.40	324.15	2.92	-48.48
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C3OC(C)(C)CC3=C2)C1	REAL300017769181	0	43	-1.0	-51.06	357.64	5.12	-45.94
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(NS(C)(=O)=O)C(F)=C2)C1	REAL300017769182	0	40	-1.0	-52.89	359.16	0.63	-52.26
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1F	REAL300017769183	0	43	-1.0	-50.87	376.62	1.89	-48.98
CCC(=O)NCC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1OC	REAL300017769184	0	49	-1.0	-60.77	411.11	3.02	-57.75
CCC1=CC=C(CS(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769185	0	41	-1.0	-52.20	346.90	6.01	-46.19
COC1=CC=C(Br)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769186	0	36	-1.0	-51.43	327.58	3.91	-47.52
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OCC3CCOC3)C(F)=C2)C1	REAL300017769187	0	47	-1.0	-46.89	390.62	4.65	-42.24
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769188	0	41	-1.0	-57.72	362.36	2.28	-55.44
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C3N=C(Cl)SC3=C2)C1	REAL300017769189	0	34	-1.0	-49.91	328.47	3.77	-46.14
CC(=O)C1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1Br	REAL300017769190	0	37	-1.0	-49.28	337.77	4.90	-44.38
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769191	0	37	-1.0	-59.02	336.41	4.91	-54.11
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Br)=CC(C#N)=C2)C1	REAL300017769192	0	33	-1.0	-48.49	322.31	4.86	-43.63
CCOC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1Br	REAL300017769193	0	39	-1.0	-51.67	348.63	5.11	-46.56
CC1(C(=O)[O-])CC(NS(=O)(=O)CCNC(=O)OCC2=CC=CC=C2)C1	REAL300017769194	0	46	-1.0	-55.48	397.50	3.29	-52.19
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=C(F)C=CC=C2F)C1	REAL300017769195	0	35	-1.0	-55.62	314.64	4.63	-50.99
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769196	0	45	-1.0	-52.73	391.15	5.46	-47.27
CC1(C(=O)[O-])CC(NS(=O)(=O)N2CCOC(C)(C)C2)C1	REAL300017769197	0	41	-1.0	-49.75	323.84	2.37	-47.38
COC1=C(C)C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C	REAL300017769198	0	42	-1.0	-49.66	349.25	5.04	-44.62
CC(C)CCOC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769199	0	48	-1.0	-49.98	392.10	6.18	-43.80
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OC3CCCC3)C=C2)C1	REAL300017769200	0	46	-1.0	-50.16	374.84	6.08	-44.08
CC(C)COC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769201	0	45	-1.0	-50.20	373.13	5.57	-44.63
CCCOC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769202	0	42	-1.0	-50.17	353.03	4.88	-45.29
COC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017769203	0	36	-1.0	-48.58	325.72	3.72	-44.86
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OC(F)F)C(Cl)=C2)C1	REAL300017769204	0	36	-1.0	-50.26	332.14	4.34	-45.92
COC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C	REAL300017769205	0	39	-1.0	-50.90	329.77	3.90	-47.00
CC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1OC(C)C	REAL300017769206	0	45	-1.0	-52.21	369.54	5.45	-46.76
COC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(C)=C1	REAL300017769207	0	39	-1.0	-52.35	324.33	4.04	-48.31
COCCOC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769208	0	43	-1.0	-51.71	365.16	3.35	-48.36
COCCOC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C	REAL300017769209	0	46	-1.0	-54.88	385.25	4.09	-50.79
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC=CC=C2F)C1	REAL300017769210	0	35	-1.0	-51.87	309.32	4.60	-47.27
C=CCNC(=O)C1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769211	0	43	-1.0	-53.59	370.95	3.52	-50.07
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(=O)N3CCOCC3)C=C2)C1	REAL300017769212	0	47	-1.0	-52.18	381.97	3.66	-48.52
CN(C)C(=O)C1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769213	0	42	-1.0	-54.16	352.01	3.71	-50.45
CC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(Br)=C1	REAL300017769214	0	35	-1.0	-49.82	318.14	5.25	-44.57
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(S(C)(=O)=O)=CC=C2Cl)C1	REAL300017769215	0	38	-1.0	-53.16	354.42	1.94	-51.22
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769216	0	38	-1.0	-52.45	341.12	5.85	-46.60
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C#N)C(Cl)=C2)C1	REAL300017769217	0	33	-1.0	-47.23	316.41	4.66	-42.57
CC1=CC(Br)=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769218	0	35	-1.0	-50.35	316.21	5.36	-44.99
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1C	REAL300017769219	0	40	-1.0	-51.14	330.83	6.78	-44.36
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769220	0	38	-1.0	-55.11	348.43	5.07	-50.04
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769221	0	41	-1.0	-57.56	355.68	2.27	-55.29
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C#N)C=C2C(F)(F)F)C1	REAL300017769222	0	36	-1.0	-47.33	324.36	5.74	-41.59
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(Cl)C(C#N)=C2)C1	REAL300017769223	0	33	-1.0	-54.53	316.43	4.66	-49.87
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769224	0	48	-1.0	-51.82	391.16	5.59	-46.23
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(S(=O)(=O)NC3CC3)C=C2)C1	REAL300017769225	0	44	-1.0	-54.51	384.68	2.01	-52.50
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769226	0	40	-1.0	-55.70	356.80	0.03	-55.67
CC(=O)NCCC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)S1	REAL300017769227	0	42	-1.0	-57.90	377.73	2.79	-55.11
COC(=O)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)O1	REAL300017769228	0	35	-1.0	-50.79	321.17	2.66	-48.13
COC(=O)C1=CC=C(S(=O)(=O)[N-]C2CC(C)(C(=O)[O-])C2)O1	REAL300017769228	1	34	-2.0	-104.43	317.77	2.37	-102.06
CC1=NC(C)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)S1	REAL300017769229	0	34	-1.0	-50.40	305.43	2.41	-47.99
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=C(F)C=CC=C2[N+](=O)[O-])C1	REAL300017769230	0	33	-2.0	-138.56	302.07	5.55	-133.01
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(F)C=CC=C2[N+](=O)[O-])C1	REAL300017769230	1	34	-1.0	-61.98	306.30	5.52	-56.46
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)C1	REAL300017769231	0	35	-1.0	-50.18	337.48	5.58	-44.60
CCOC(=O)C1=C(C)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C(C)N1	REAL300017769232	0	45	-1.0	-47.70	374.23	4.49	-43.21
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(F)C=CC=C2Br)C1	REAL300017769233	0	32	-1.0	-52.38	298.98	4.73	-47.65
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=C(F)C=CC=C2Br)C1	REAL300017769233	1	31	-2.0	-115.55	298.30	4.52	-111.03
CC1=NC(C2=CC=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)S2)=CS1	REAL300017769234	0	38	-1.0	-53.01	359.64	4.40	-48.61
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OCC3CCCCC3)C=C2)C1	REAL300017769235	0	52	-1.0	-49.95	414.76	7.48	-42.47
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(C(=O)NCC(F)(F)F)=C2)C1	REAL300017769236	0	42	-1.0	-52.25	377.46	3.43	-48.82
COC(=O)C1=CC=C(C)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769237	0	41	-1.0	-60.51	349.70	5.40	-55.11
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(Cl)C=C2[N+](=O)[O-])C1	REAL300017769238	0	34	-1.0	-47.82	314.28	5.85	-41.97
COC1=CC(F)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1OC	REAL300017769239	0	40	-1.0	-53.43	336.82	2.82	-50.61
COC1=CC(C)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1OC	REAL300017769240	0	43	-1.0	-56.09	354.39	3.86	-52.23
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=C(Cl)C=C(Cl)C=C2[N+](=O)[O-])C1	REAL300017769241	0	33	-2.0	-105.88	324.75	6.76	-99.12
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(Cl)C=C(Cl)C=C2[N+](=O)[O-])C1	REAL300017769241	1	34	-1.0	-47.11	328.62	6.55	-40.56
CC1=CC2=CC=CN=C2C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769242	0	40	-1.0	-57.18	342.98	5.13	-52.05
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(Cl)N=C3C=CC=CN32)C1	REAL300017769243	0	35	-1.0	-60.21	318.08	4.71	-55.50
CN1C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C(N)=O	REAL300017769244	0	37	-1.0	-53.46	322.40	0.01	-53.45
CC1=CC(Cl)=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769245	0	35	-1.0	-50.35	311.65	5.26	-45.09
CCOC(=O)C1CCCN1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769246	0	43	-1.0	-55.06	357.42	4.63	-50.43
CNC(=O)C1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CN1C	REAL300017769247	0	40	-1.0	-53.49	344.08	1.51	-51.98
COC1=CC(C)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(C)=C1	REAL300017769248	0	42	-1.0	-51.07	335.60	4.64	-46.43
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=C(C=C2Cl)CCC(=O)N3)C1	REAL300017769249	0	40	-1.0	-54.95	353.11	3.61	-51.34
COC(=O)C1=CC=C(CS(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769250	0	41	-1.0	-54.79	358.82	5.23	-49.56
COC(=O)C1CCN(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)CC1	REAL300017769251	0	43	-1.0	-52.01	348.34	3.51	-48.50
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C3NC(=O)CCCC3=C2)C1	REAL300017769252	0	43	-1.0	-51.95	355.67	3.99	-47.96
COC(=O)C1=CC=CC(CS(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769253	0	41	-1.0	-56.37	354.29	5.53	-50.84
CCOC(=O)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)O1	REAL300017769254	0	38	-1.0	-50.55	343.03	3.59	-46.96
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]C2CC(C)(C(=O)[O-])C2)O1	REAL300017769254	1	37	-2.0	-104.65	339.63	3.30	-101.35
COC(=O)CCOC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769255	0	45	-1.0	-55.54	386.99	4.93	-50.61
COC1=CC(C)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C	REAL300017769256	0	42	-1.0	-53.81	344.39	4.78	-49.03
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C3COC(=O)C3=C2)C1	REAL300017769257	0	36	-1.0	-52.11	318.56	4.23	-47.88
CCOC(=O)CCCS(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769258	0	40	-1.0	-59.37	343.73	4.05	-55.32
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(Cl)C=CC=C2C(F)(F)F)C1	REAL300017769259	0	35	-1.0	-50.98	316.20	5.94	-45.04
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=C(Cl)C=CC=C2C(F)(F)F)C1	REAL300017769259	1	34	-2.0	-118.17	316.01	5.69	-112.48
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(Br)C=C2[N+](=O)[O-])C1	REAL300017769260	0	34	-1.0	-47.60	318.84	5.95	-41.65
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=CC=C(Br)C=C2[N+](=O)[O-])C1	REAL300017769260	1	33	-2.0	-117.83	320.03	5.78	-112.05
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769261	0	37	-1.0	-50.73	312.58	6.15	-44.58
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2Br)C1	REAL300017769262	0	34	-1.0	-46.97	324.89	5.26	-41.71
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(Br)C=CS2)C1	REAL300017769263	0	29	-1.0	-50.19	285.81	3.14	-47.05
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=C(Br)C=CS2)C1	REAL300017769263	1	28	-2.0	-114.14	289.94	3.11	-111.03
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC3=C2COC3=O)C1	REAL300017769264	0	36	-1.0	-53.63	314.64	4.51	-49.12
CC1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C2=CC=CN=C2C=C1	REAL300017769265	0	40	-1.0	-50.38	326.11	5.06	-45.32
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC=C(Cl)N=C2)C1	REAL300017769266	0	34	-1.0	-51.12	315.72	3.21	-47.91
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=C(C=C2F)NC(=O)CC3)C1	REAL300017769267	0	40	-1.0	-57.05	337.87	2.80	-54.25
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Br)=CN=C2Cl)C1	REAL300017769268	0	31	-1.0	-47.17	309.80	3.18	-43.99
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=CC(Br)=CN=C2Cl)C1	REAL300017769268	1	30	-2.0	-106.55	307.25	2.86	-103.69
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2F)C1	REAL300017769269	0	34	-1.0	-53.44	306.28	4.28	-49.16
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C([N+](=O)[O-])C(Br)=C2)C1	REAL300017769270	0	34	-1.0	-47.23	324.60	4.99	-42.24
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769271	0	41	-1.0	-56.86	353.25	2.61	-54.25
CCN1C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C([N+](=O)[O-])=N1	REAL300017769272	0	37	-1.0	-51.61	330.24	4.74	-46.87
CCN1C=C(S(=O)(=O)[N-]C2CC(C)(C(=O)[O-])C2)C([N+](=O)[O-])=N1	REAL300017769272	1	36	-2.0	-120.02	330.23	4.47	-115.55
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(F)=C2[N+](=O)[O-])C1	REAL300017769273	0	34	-1.0	-50.99	313.36	5.21	-45.78
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=CC=CC(F)=C2[N+](=O)[O-])C1	REAL300017769273	1	33	-2.0	-116.26	312.07	4.98	-111.28
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(F)=CC([N+](=O)[O-])=C2)C1	REAL300017769274	0	34	-1.0	-47.01	314.82	4.60	-42.41
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OCC(F)(F)F)C=C2)C1	REAL300017769275	0	39	-1.0	-50.12	351.11	4.55	-45.57
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Br)=CC=C2[N+](=O)[O-])C1	REAL300017769276	0	34	-1.0	-49.74	318.85	5.94	-43.80
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=CC(Br)=CC=C2[N+](=O)[O-])C1	REAL300017769276	1	33	-2.0	-120.96	317.47	5.75	-115.21
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C=C2)C1	REAL300017769277	0	46	-1.0	-51.47	391.44	7.14	-44.33
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(NS(C)(=O)=O)C=C2F)C1	REAL300017769278	0	40	-1.0	-56.90	351.64	0.32	-56.58
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C([N-]S(C)(=O)=O)C=C2F)C1	REAL300017769278	1	39	-2.0	-113.24	348.37	0.41	-112.83
CCC(=O)C1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769279	0	40	-1.0	-53.23	343.28	5.13	-48.10
CCOC(=O)N1CCN(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)CC1	REAL300017769280	0	45	-1.0	-53.23	364.97	2.96	-50.27
COC1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C2=CC=C(Cl)N=C2C=C1	REAL300017769281	0	41	-1.0	-52.04	359.24	5.10	-46.94
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN(CC3=CC=CC=C3)N=C2)C1	REAL300017769282	0	42	-1.0	-56.77	366.18	5.43	-51.34
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN=C3NC=CC=C23)C1	REAL300017769283	0	35	-1.0	-70.35	308.38	3.05	-67.30
CC(C)CCN(CCC(C)C)S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769284	0	54	-1.0	-48.40	414.70	6.62	-41.78
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(NS(C)(=O)=O)C=C2)C1	REAL300017769285	0	40	-1.0	-60.43	353.75	0.57	-59.86
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC=CC(F)=C2)C1	REAL300017769286	0	35	-1.0	-52.04	305.89	4.94	-47.10
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(F)C(S(C)(=O)=O)=C2)C1	REAL300017769287	0	38	-1.0	-54.22	345.28	1.40	-52.82
CCOC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C2=CC=CC=C12	REAL300017769288	0	45	-1.0	-53.84	371.35	6.49	-47.35
CCOC1=CC=C(C)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769289	0	42	-1.0	-53.85	351.89	5.21	-48.64
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(N3C=NN=N3)=C2)C1	REAL300017769290	0	37	-1.0	-54.94	328.47	4.04	-50.90
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN(C3=CC=CC=C3)N=C2)C1	REAL300017769291	0	39	-1.0	-56.08	340.76	4.99	-51.09
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(Br)C([N+](=O)[O-])=C2)C1	REAL300017769292	0	34	-1.0	-46.08	324.59	4.99	-41.09
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(F)=C2C#N)C1	REAL300017769293	0	33	-1.0	-49.16	304.19	4.18	-44.98
CCOCCOC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769294	0	46	-1.0	-51.76	387.01	4.32	-47.44
CCCCCOC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769295	0	48	-1.0	-50.03	396.03	6.44	-43.59
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(Cl)C=CC=C2[N+](=O)[O-])C1	REAL300017769296	0	34	-1.0	-61.55	314.88	6.05	-55.50
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=C(Cl)C=CC=C2[N+](=O)[O-])C1	REAL300017769296	1	33	-2.0	-127.52	311.61	5.79	-121.73
COC(=O)C1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1F	REAL300017769297	0	38	-1.0	-51.42	336.20	4.89	-46.53
COC(=O)C1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C(Cl)C=C1Cl	REAL300017769298	0	38	-1.0	-49.42	360.55	5.48	-43.94
COC(=O)C1=CC=C(OC)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769299	0	42	-1.0	-59.65	363.60	4.27	-55.38
COC(=O)CC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)S1	REAL300017769300	0	38	-1.0	-56.28	349.55	4.46	-51.82
COC(=O)C1=CSC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769301	0	35	-1.0	-49.51	328.24	3.52	-45.99
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769302	0	44	-1.0	-60.62	368.07	5.86	-54.76
COC(=O)C1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1Cl	REAL300017769303	0	38	-1.0	-50.36	344.18	5.25	-45.11
COC(=O)C1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1C	REAL300017769304	0	41	-1.0	-54.63	351.02	5.04	-49.59
COC(=O)C1=CC=C(F)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769305	0	38	-1.0	-53.17	332.82	4.25	-48.92
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC3=C2CCCC3)C1	REAL300017769306	0	42	-1.0	-50.97	332.61	6.89	-44.08
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC=CC=C2C(F)(F)F)C1	REAL300017769307	0	38	-1.0	-50.99	328.63	5.67	-45.32
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN=CC(Br)=C2)C1	REAL300017769308	0	31	-1.0	-45.79	293.19	3.02	-42.77
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(SC(F)(F)F)C=C2)C1	REAL300017769309	0	36	-1.0	-51.20	336.56	5.32	-45.88
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C3COCC3=C2)C1	REAL300017769310	0	37	-1.0	-50.35	316.17	3.16	-47.19
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN=C3NC(=O)NC(=O)C3=C2)C1	REAL300017769311	0	37	-1.0	-49.47	330.87	-0.68	-50.15
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=C2S1	REAL300017769312	0	46	-1.0	-52.70	393.20	5.81	-46.89
COC(=O)CC1(CS(=O)(=O)NC2CC(C)(C(=O)[O-])C2)CC1	REAL300017769313	0	41	-1.0	-53.15	340.73	4.68	-48.47
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769314	0	37	-1.0	-49.72	337.26	3.95	-45.77
CC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C(F)C=C1F	REAL300017769315	0	35	-1.0	-52.28	304.77	4.31	-47.97
COC1=CC(C)=C(Br)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769316	0	39	-1.0	-53.31	348.37	4.80	-48.51
CC(C)N1N=CC2=CC(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)=CC=C21	REAL300017769317	0	44	-1.0	-52.51	370.92	5.40	-47.11
CCCCCCN1C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(=O)NC1=O	REAL300017769318	0	50	-1.0	-66.38	410.30	4.46	-61.92
CCCCCCN1C=C(S(=O)(=O)[N-]C2CC(C)(C(=O)[O-])C2)C(=O)NC1=O	REAL300017769318	1	49	-2.0	-117.45	416.11	4.36	-113.09
CC1=CN(C2=CC=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=C2F)N=C1	REAL300017769319	0	42	-1.0	-53.14	363.79	5.72	-47.42
COC(=O)C1=CC(OC)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)S1	REAL300017769320	0	39	-1.0	-53.75	351.31	2.64	-51.11
CCS(=O)(=O)NCCS(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769321	0	39	-1.0	-61.64	344.93	-1.41	-63.05
CC1=CC(F)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1F	REAL300017769322	0	35	-1.0	-50.86	304.84	4.32	-46.54
CC1=CC(Cl)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017769323	0	37	-1.0	-53.39	337.95	5.60	-47.79
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(Br)O2)C1	REAL300017769324	0	29	-1.0	-48.99	286.01	2.59	-46.40
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=CC=C(Br)O2)C1	REAL300017769324	1	28	-2.0	-104.27	282.60	2.29	-101.98
CC1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)OC2=CC=C(F)C=C12	REAL300017769325	0	38	-1.0	-50.02	329.42	5.44	-44.58
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(Cl)SC(Br)=C2)C1	REAL300017769326	0	29	-1.0	-46.81	308.14	4.09	-42.72
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=C(Cl)SC(Br)=C2)C1	REAL300017769326	1	28	-2.0	-103.27	307.38	3.84	-99.43
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=CC(F)=CC=C3S2)C1	REAL300017769327	0	35	-1.0	-51.52	325.52	5.35	-46.17
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=CC(Cl)=CC=C3S2)C1	REAL300017769328	0	35	-1.0	-51.47	335.83	5.80	-45.67
CC1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C2=CC(Cl)=CC=C2S1	REAL300017769329	0	38	-1.0	-54.77	347.80	6.74	-48.03
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CSC3=CC=C(Cl)C=C32)C1	REAL300017769330	0	35	-1.0	-49.49	333.59	5.72	-43.77
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(Cl)C=CC3=CC=CC=C32)C1	REAL300017769331	0	38	-1.0	-52.44	326.08	6.68	-45.76
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC3=CC=C(Cl)C=C32)C1	REAL300017769332	0	38	-1.0	-52.46	337.89	6.72	-45.74
CN1C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C(=O)NCC(F)(F)F	REAL300017769333	0	43	-1.0	-51.33	384.89	2.82	-48.51
CCOC(=O)C1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CN1C	REAL300017769334	0	42	-1.0	-62.55	363.21	4.90	-57.65
CCOC(=O)C1CC2=CC(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)=CC=C2O1	REAL300017769335	0	46	-1.0	-56.31	393.68	6.10	-50.21
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(S(C)(=O)=O)C(F)=C2)C1	REAL300017769336	0	38	-1.0	-54.26	345.30	1.40	-52.86
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Cl)=CC=C2CS(C)(=O)=O)C1	REAL300017769337	0	41	-1.0	-59.00	367.19	3.36	-55.64
CN1N=CN=C1COC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769338	0	45	-1.0	-55.17	386.74	5.39	-49.78
CC1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)SC2=CC=CC(F)=C12	REAL300017769339	0	38	-1.0	-53.29	333.30	5.58	-47.71
CC1(C(=O)[O-])CC(NS(=O)(=O)CCNS(=O)(=O)C2=CC=CC=C2)C1	REAL300017769340	0	43	-1.0	-55.70	380.26	0.92	-54.78
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=C(F)C=C(C#N)C=C2F)C1	REAL300017769341	0	32	-2.0	-112.69	306.90	4.22	-108.47
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(F)C=C(C#N)C=C2F)C1	REAL300017769341	1	33	-1.0	-51.13	308.35	4.50	-46.63
CC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1N(C)C	REAL300017769342	0	43	-1.0	-49.94	354.80	4.51	-45.43
CN1C(Cl)=NC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769343	0	32	-1.0	-52.25	297.67	2.68	-49.57
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769344	0	37	-1.0	-57.00	335.72	5.78	-51.22
CSC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017769345	0	36	-1.0	-48.06	335.40	5.33	-42.73
CN1C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)N=C1Cl	REAL300017769346	0	32	-1.0	-58.45	299.88	2.71	-55.74
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2C#N)C1	REAL300017769347	0	35	-1.0	-51.23	322.95	4.56	-46.67
CC1(C(=O)[O-])CC(NS(=O)(=O)CCC(=O)OCC2=CC=CC=C2)C1	REAL300017769348	0	44	-1.0	-54.31	381.33	6.34	-47.97
CN(C)C1=CC=C(Br)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769349	0	40	-1.0	-51.41	349.20	5.02	-46.39
CC1=NN2C=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=NC2=C1Cl	REAL300017769350	0	37	-1.0	-52.16	338.71	3.70	-48.46
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769351	0	38	-1.0	-49.76	341.05	5.87	-43.89
CCC1=NN(C)C(CC)=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769352	0	44	-1.0	-48.35	351.91	4.29	-44.06
CCC1=NOC2=NC=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=C12	REAL300017769353	0	39	-1.0	-53.30	342.41	1.54	-51.76
CC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC([N+](=O)[O-])=C1F	REAL300017769354	0	37	-1.0	-46.21	333.25	5.18	-41.03
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=CC=C(Br)C=C3C=C2)C1	REAL300017769355	0	38	-1.0	-51.19	347.39	6.75	-44.44
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769356	0	38	-1.0	-49.74	330.72	5.43	-44.31
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN=C3NC=CC(Cl)=C23)C1	REAL300017769357	0	35	-1.0	-69.15	317.47	3.71	-65.44
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC=C(Cl)C=C2Br)C1	REAL300017769358	0	35	-1.0	-51.91	337.46	5.64	-46.27
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Cl)=CC=C2OCC(N)=O)C1	REAL300017769359	0	40	-1.0	-61.31	364.26	2.13	-59.18
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN=C(Cl)C=C2Cl)C1	REAL300017769360	0	31	-1.0	-48.14	305.62	3.04	-45.10
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=CN=C(Cl)C=C2Cl)C1	REAL300017769360	1	30	-2.0	-104.33	303.07	2.73	-101.60
COC(=O)C1CCCCC1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769361	0	44	-1.0	-52.63	345.21	5.22	-47.41
COC(=O)C1(C2=CC=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=C2)CC1	REAL300017769362	0	45	-1.0	-54.82	378.53	6.49	-48.33
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN3CCCCC3=N2)C1	REAL300017769363	0	39	-1.0	-55.28	321.45	4.20	-51.08
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC=C(Cl)C=C2C#N)C1	REAL300017769364	0	36	-1.0	-49.54	339.02	5.31	-44.23
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OCC(F)(F)F)N=C2)C1	REAL300017769365	0	38	-1.0	-49.02	348.80	1.95	-47.07
COC1=CC(Br)=C(F)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769366	0	36	-1.0	-50.99	335.88	4.28	-46.71
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC=C2CN2C=NC=N2)C1	REAL300017769367	0	41	-1.0	-60.55	346.52	7.60	-52.95
CCC1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C(C(=O)OC)O1	REAL300017769368	0	41	-1.0	-50.68	360.95	4.18	-46.50
CC1(C(=O)[O-])CC(NS(=O)(=O)C2CCCN(C(=O)C3=CC=CC=C3)C2)C1	REAL300017769369	0	49	-1.0	-59.18	397.50	5.77	-53.41
COC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(C)=C1F	REAL300017769370	0	39	-1.0	-50.81	329.48	4.09	-46.72
CC1(C(=O)[O-])CC(NS(=O)(=O)C2CCCN(C(=O)C3CCCC3)C2)C1	REAL300017769371	0	52	-1.0	-58.88	400.45	5.46	-53.42
CC1(C(=O)[O-])CC(NS(=O)(=O)C2CN(C(=O)C3CCCC3)C2)C1	REAL300017769372	0	46	-1.0	-56.31	373.76	4.11	-52.20
CC1(C(=O)[O-])CC(NS(=O)(=O)C2CN(C(=O)C3=CC=CC(Cl)=C3)C2)C1	REAL300017769373	0	43	-1.0	-48.49	377.52	4.59	-43.90
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769374	0	40	-1.0	-49.10	352.32	6.01	-43.09
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2(C#N)CCCCC2)C1	REAL300017769375	0	42	-1.0	-61.30	330.61	5.03	-56.27
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2(C)CCCCC2)C1	REAL300017769376	0	44	-1.0	-51.86	325.43	5.64	-46.22
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=CC=CC=C3OCC2)C1	REAL300017769377	0	41	-1.0	-53.20	342.24	5.28	-47.92
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN(CC(F)F)N=C2)C1	REAL300017769378	0	35	-1.0	-51.51	319.27	2.71	-48.80
COC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1F	REAL300017769379	0	36	-1.0	-50.59	315.93	3.23	-47.36
COCCOC1=CC=C(F)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769380	0	43	-1.0	-56.73	370.41	3.91	-52.82
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769381	0	46	-1.0	-55.20	397.52	5.09	-50.11
CC(C)C1=CC=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769382	0	41	-1.0	-52.44	331.82	5.84	-46.60
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Cl)=CC=C2OCC2CCC2)C1	REAL300017769383	0	46	-1.0	-52.30	395.79	7.18	-45.12
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)=CC=C2O1	REAL300017769384	0	47	-1.0	-53.20	403.89	6.54	-46.66
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769385	0	44	-1.0	-60.48	371.56	6.33	-54.15
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(Cl)C(F)=C2Cl)C1	REAL300017769386	0	32	-1.0	-46.02	315.40	4.98	-41.04
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=CC=C(Cl)C(F)=C2Cl)C1	REAL300017769386	1	31	-2.0	-105.19	315.07	4.72	-100.47
CC1=C(Cl)SC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769387	0	32	-1.0	-50.57	309.16	4.08	-46.49
COC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(F)=C1	REAL300017769388	0	36	-1.0	-56.29	307.56	2.91	-53.38
CC1=CC=C(C)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1[N+](=O)[O-]	REAL300017769389	0	40	-1.0	-50.40	336.17	6.84	-43.56
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(CC(F)(F)F)C=C2)C1	REAL300017769390	0	38	-1.0	-51.95	341.18	5.64	-46.31
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(C)=C1[N+](=O)[O-]	REAL300017769391	0	42	-1.0	-50.47	366.11	6.81	-43.66
COC(=O)NC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769392	0	40	-1.0	-51.80	347.36	2.08	-49.72
CN(C)C1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769393	0	40	-1.0	-52.02	331.72	4.25	-47.77
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=CC=CC=C3OC2)C1	REAL300017769394	0	38	-1.0	-51.56	325.87	4.37	-47.19
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(C(F)F)=C2)C1	REAL300017769396	0	35	-1.0	-51.93	314.36	4.79	-47.14
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Cl)=CC(C(F)(F)F)=C2)C1	REAL300017769397	0	35	-1.0	-47.46	335.66	5.37	-42.09
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(F)(F)F)C=C2F)C1	REAL300017769398	0	35	-1.0	-52.48	316.82	4.61	-47.87
CC1=CC(Br)=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769399	0	35	-1.0	-52.07	322.91	5.14	-46.93
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769400	0	43	-1.0	-56.85	342.98	2.03	-54.82
CSC1=CC=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769401	0	36	-1.0	-52.70	316.67	4.92	-47.78
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769402	0	43	-1.0	-57.92	359.20	3.77	-54.15
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC=C2S(=O)(=O)NC2CC2)C1	REAL300017769403	0	44	-1.0	-55.80	372.98	3.86	-51.94
COC1=C(F)C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017769404	0	38	-1.0	-48.42	343.67	4.69	-43.73
COC(=O)NC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017769405	0	42	-1.0	-56.37	370.90	3.21	-53.16
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(N3CCOC3=O)C([N+](=O)[O-])=C2)C1	REAL300017769406	0	43	-1.0	-54.34	379.10	5.68	-48.66
COC(=O)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(OC)=C1	REAL300017769407	0	42	-1.0	-52.15	363.25	4.28	-47.87
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769408	0	35	-1.0	-52.16	322.70	5.33	-46.83
CC1=CC(C)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300017769409	0	40	-1.0	-59.70	339.03	5.91	-53.79
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC=CC3=CC=CN=C32)C1	REAL300017769410	0	40	-1.0	-56.79	343.90	5.11	-51.68
CC1(C(=O)[O-])CC(NS(=O)(=O)C2CCS(=O)(=O)CC2)C1	REAL300017769411	0	38	-1.0	-62.13	324.87	0.29	-61.84
CN1C(=O)N(C)C2=CC(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)=CC=C21	REAL300017769412	0	42	-1.0	-56.62	360.44	4.77	-51.85
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(N3C=NN=N3)C=C2)C1	REAL300017769413	0	37	-1.0	-55.28	323.93	4.34	-50.94
COC1=CC(F)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(F)=C1	REAL300017769414	0	36	-1.0	-52.08	317.07	3.40	-48.68
COC1=CC(F)=C(S(=O)(=O)[N-]C2CC(C)(C(=O)[O-])C2)C(F)=C1	REAL300017769414	1	35	-2.0	-119.03	315.59	3.13	-115.90
CCOC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(C)=C1	REAL300017769415	0	42	-1.0	-52.14	346.18	4.97	-47.17
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769416	0	40	-1.0	-63.18	356.81	0.03	-63.15
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769417	0	41	-1.0	-54.81	351.74	5.58	-49.23
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC=C2OC(F)F)C1	REAL300017769418	0	36	-1.0	-53.01	318.64	3.88	-49.13
CSC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769419	0	36	-1.0	-50.12	320.38	4.88	-45.24
CCCOC(=O)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769420	0	44	-1.0	-49.90	378.32	6.24	-43.66
CCC(=O)NC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769421	0	42	-1.0	-53.85	356.84	3.56	-50.29
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)C1	REAL300017769422	0	38	-1.0	-54.35	342.73	5.56	-48.79
CCN(CC1=CC=CC=C1)S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769423	0	43	-1.0	-50.45	348.58	5.58	-44.87
CCN1C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)N=C1C	REAL300017769424	0	38	-1.0	-58.90	325.32	3.66	-55.24
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(Cl)N=C2Cl)C1	REAL300017769425	0	31	-1.0	-47.07	305.33	3.01	-44.06
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC3=C2OCCO3)C1	REAL300017769426	0	38	-1.0	-53.21	323.77	3.47	-49.74
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC3=NC=CC=C32)C1	REAL300017769427	0	37	-1.0	-53.60	316.34	4.31	-49.29
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=CC=C(OC(F)F)C=C3CC2)C1	REAL300017769428	0	44	-1.0	-54.88	373.92	5.84	-49.04
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(F)=C2F)C1	REAL300017769429	0	32	-1.0	-59.43	284.38	3.66	-55.77
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=CC=CC(F)=C2F)C1	REAL300017769429	1	31	-2.0	-116.18	291.70	3.71	-112.47
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Br)=CC=C2F)C1	REAL300017769430	0	32	-1.0	-50.82	299.38	4.24	-46.58
CC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C(F)(F)F	REAL300017769431	0	38	-1.0	-54.60	334.63	5.38	-49.22
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CSC(C3=CC=C(F)C=C3)=N2)C1	REAL300017769432	0	38	-1.0	-51.16	346.56	4.21	-46.95
CC1=NN(C)C2=NC=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=C12	REAL300017769433	0	40	-1.0	-55.14	346.51	3.58	-51.56
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC=C(Br)C=C2F)C1	REAL300017769434	0	35	-1.0	-54.56	330.62	5.23	-49.33
CC1=NOC2=NC=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=C12	REAL300017769435	0	36	-1.0	-54.75	320.92	0.81	-53.94
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(CCCCl)C=C2)C1	REAL300017769436	0	41	-1.0	-52.32	361.73	6.70	-45.62
COCC1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769437	0	39	-1.0	-51.62	335.26	3.58	-48.04
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC([N+](=O)[O-])=CC=C2Br)C1	REAL300017769438	0	34	-1.0	-53.46	324.95	5.26	-48.20
COC(=O)C1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C(C(=O)OC)S1	REAL300017769439	0	41	-1.0	-54.90	375.68	5.06	-49.84
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769440	0	38	-1.0	-53.01	330.80	5.40	-47.61
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC=CC=C2Cl)C1	REAL300017769441	0	35	-1.0	-51.02	317.49	5.02	-46.00
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(N3CCCS3(=O)=O)C=C2)C1	REAL300017769442	0	44	-1.0	-62.76	372.26	2.66	-60.10
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)C1	REAL300017769443	0	39	-1.0	-51.63	350.01	4.36	-47.27
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Br)=CC=C2Cl)C1	REAL300017769444	0	32	-1.0	-48.78	315.01	5.05	-43.73
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)=CN=C21	REAL300017769445	0	40	-1.0	-49.06	349.87	1.27	-47.79
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769446	0	37	-2.0	-115.56	328.39	5.34	-110.22
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(Br)C(C(=O)[O-])=C2)C1	REAL300017769447	0	34	-2.0	-97.44	324.90	4.90	-92.54
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(=O)NCC(=O)[O-])C=C2)C1	REAL300017769448	0	41	-2.0	-101.81	365.11	3.00	-98.81
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769449	0	42	-2.0	-115.02	368.75	5.46	-109.56
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769450	0	41	-2.0	-127.74	359.13	4.96	-122.78
COC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1CC(=O)[O-]	REAL300017769451	0	41	-2.0	-105.25	359.13	4.55	-100.70
CC1=CC(C)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017769452	0	40	-2.0	-124.85	339.25	5.83	-119.02
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769453	0	38	-2.0	-124.74	332.18	3.35	-121.39
COC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC(C(=O)[O-])=C1OC	REAL300017769454	0	42	-2.0	-101.55	366.99	4.23	-97.32
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(N3CC(C(=O)[O-])CC3=O)C=C2)C1	REAL300017769455	0	45	-2.0	-98.72	385.49	5.47	-93.25
CCOC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017769456	0	41	-2.0	-135.30	357.80	5.39	-129.91
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(Br)SC(C(=O)[O-])=C2)C1	REAL300017769457	0	31	-2.0	-111.13	319.32	4.18	-106.95
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CSC(C(=O)[O-])=C2)C1	REAL300017769458	0	31	-2.0	-98.42	297.79	3.75	-94.67
CC1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C(C(=O)[O-])O1	REAL300017769459	0	34	-2.0	-97.41	297.46	3.01	-94.40
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=C(OCCO3)C(C(=O)[O-])=C2)C1	REAL300017769460	0	40	-2.0	-107.07	350.82	4.19	-102.88
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OCCCC(=O)[O-])C(F)=C2)C1	REAL300017769461	0	44	-2.0	-100.69	388.40	5.67	-95.02
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OCC(=O)[O-])C(Cl)=C2)C1	REAL300017769462	0	38	-2.0	-100.78	352.43	5.59	-95.19
CC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1OCC(=O)[O-]	REAL300017769463	0	41	-2.0	-102.27	359.81	5.41	-96.86
CC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1OCCCC(=O)[O-]	REAL300017769464	0	47	-2.0	-102.34	402.25	6.34	-96.00
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Cl)=C(Cl)C(C(=O)[O-])=C2)C1	REAL300017769465	0	34	-2.0	-117.45	336.33	5.27	-112.18
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC(Cl)=C2Cl)C1	REAL300017769466	0	34	-2.0	-108.07	337.26	5.43	-102.64
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(Br)C=C(C(=O)[O-])S2)C1	REAL300017769467	0	31	-2.0	-102.91	314.50	3.81	-99.10
CC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(C)=C1C(=O)[O-]	REAL300017769468	0	40	-2.0	-106.84	342.52	5.80	-101.04
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769469	0	37	-2.0	-108.18	324.08	5.23	-102.95
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300017769470	0	34	-2.0	-96.97	329.95	5.03	-91.94
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(F)=CC(C(=O)[O-])=C2)C1	REAL300017769471	0	34	-2.0	-97.10	315.06	4.48	-92.62
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300017769472	0	34	-2.0	-100.76	321.71	4.99	-95.77
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300017769473	0	34	-2.0	-104.83	313.18	4.46	-100.37
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769474	0	37	-2.0	-116.80	337.10	5.72	-111.08
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Cl)=C(F)C(C(=O)[O-])=C2)C1	REAL300017769475	0	34	-2.0	-119.95	329.36	4.95	-115.00
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(F)=C(Cl)C(C(=O)[O-])=C2)C1	REAL300017769476	0	34	-2.0	-116.62	327.01	4.86	-111.76
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1F	REAL300017769477	0	37	-2.0	-98.96	326.84	4.80	-94.16
CCOC(=O)C1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1F	REAL300017769478	0	41	-1.0	-54.83	361.40	5.46	-49.37
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3)C1	REAL300017769479	0	40	-1.0	-51.78	341.99	4.49	-47.29
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(F)=CC=C2Cl)C1	REAL300017769480	0	32	-1.0	-49.54	300.11	4.49	-45.05
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769481	0	51	-1.0	-55.73	411.67	6.95	-48.78
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=C(Cl)C=CC=C2Cl)C1	REAL300017769482	0	35	-1.0	-52.80	330.92	5.46	-47.34
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C#N)C=C2Cl)C1	REAL300017769483	0	33	-1.0	-48.09	314.07	4.83	-43.26
CC(=O)NC1=CC(F)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017769484	0	39	-1.0	-60.33	348.20	3.13	-57.20
CC1CC2=CC(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)=CC=C2O1	REAL300017769485	0	40	-1.0	-52.26	337.25	4.47	-47.79
COC1=CC(Cl)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017769486	0	36	-1.0	-50.66	338.85	4.29	-46.37
CCC1=CC=CC(CC)=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769487	0	44	-1.0	-49.58	337.36	7.04	-42.54
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769488	0	44	-1.0	-52.97	369.81	2.81	-50.16
COC(=O)C1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CS1	REAL300017769489	0	35	-1.0	-57.94	324.95	3.83	-54.11
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769490	0	41	-1.0	-53.31	362.96	6.35	-46.96
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OC3=CC=CC(Cl)=C3)C=C2)C1	REAL300017769491	0	43	-1.0	-51.58	381.78	7.54	-44.04
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CSC(C3=CC=CC=C3)=N2)C1	REAL300017769492	0	38	-1.0	-51.95	342.10	4.84	-47.11
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CSC(C3=CC=C(Cl)C=C3)=N2)C1	REAL300017769493	0	38	-1.0	-50.96	356.86	4.67	-46.29
COC(=O)C1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1C	REAL300017769494	0	41	-1.0	-51.08	344.13	5.25	-45.83
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Br)=CC([N+](=O)[O-])=C2)C1	REAL300017769495	0	34	-1.0	-46.27	329.71	5.15	-41.12
COC1=C(F)C=C(Br)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769496	0	36	-1.0	-47.70	335.85	4.54	-43.16
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769497	0	44	-1.0	-54.90	356.67	4.47	-50.43
CCOC(=O)N1CCC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)CC1	REAL300017769498	0	46	-1.0	-53.44	360.89	3.56	-49.88
CC1=NC(C2=CC=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=C2)=CO1	REAL300017769499	0	41	-1.0	-53.90	352.06	3.22	-50.68
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN=C(Cl)C(Cl)=C2)C1	REAL300017769500	0	31	-1.0	-47.62	307.28	2.94	-44.68
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=CC=CC=C3O2)C1	REAL300017769501	0	35	-1.0	-58.04	309.95	4.23	-53.81
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)C1	REAL300017769501	1	34	-2.0	-115.43	309.66	3.99	-111.44
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C3OCOC3=C2)C1	REAL300017769502	0	35	-1.0	-50.08	306.24	2.52	-47.56
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C3OCCCC3=C2)C1	REAL300017769503	0	40	-1.0	-51.72	333.89	4.49	-47.23
COC1=CC=C(Cl)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769504	0	36	-1.0	-51.71	324.23	3.75	-47.96
COC(=O)C1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C2=CC=CC=C2S1	REAL300017769505	0	41	-1.0	-60.43	363.31	6.50	-53.93
COC(=O)CC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769506	0	41	-1.0	-55.75	357.14	5.30	-50.45
CC1(C(=O)[O-])CC(NS(=O)(=O)C2CC3=CC=CC=C3C2)C1	REAL300017769507	0	39	-1.0	-51.25	328.25	5.80	-45.45
CC1=CC=C(N2C=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=N2)C=C1	REAL300017769508	0	42	-1.0	-53.75	363.60	5.65	-48.10
CC1(C(=O)[O-])CC(NS(=O)(=O)[C@@H]2CCN(C(=O)OCC3=CC=CC=C3)C2)C1	REAL300017769509	0	50	-1.0	-54.28	420.53	5.99	-48.29
CC1(C(=O)[O-])CC(NS(=O)(=O)[C@H]2CCN(C(=O)OCC3=CC=CC=C3)C2)C1	REAL300017769510	0	50	-1.0	-50.62	407.82	5.98	-44.64
CC1(C(=O)[O-])CC(NS(=O)(=O)C2CN(C(=O)OCC3=CC=CC=C3)C2)C1	REAL300017769511	0	47	-1.0	-55.20	403.94	5.14	-50.06
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)S1	REAL300017769512	0	34	-1.0	-51.31	320.93	4.24	-47.07
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=C21	REAL300017769513	0	43	-1.0	-72.97	360.71	4.98	-67.99
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(Cl)=C2Br)C1	REAL300017769514	0	32	-1.0	-48.25	311.52	5.04	-43.21
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(Cl)C(Br)=C2)C1	REAL300017769515	0	32	-1.0	-47.83	313.00	5.29	-42.54
COC1=CC(C)=CC(C)=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769516	0	42	-1.0	-51.69	339.00	5.41	-46.28
CC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1C#N	REAL300017769517	0	36	-1.0	-49.86	320.18	4.75	-45.11
COC(=O)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1F	REAL300017769518	0	38	-1.0	-53.96	336.18	4.89	-49.07
COC1=CC=C(Cl)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769519	0	36	-1.0	-53.75	325.23	4.14	-49.61
COC1=CC=C(C)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769520	0	39	-1.0	-56.23	324.46	4.05	-52.18
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C#N)C(Br)=C2)C1	REAL300017769521	0	33	-1.0	-46.95	320.69	4.75	-42.20
COC1=CC(C)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1Cl	REAL300017769522	0	39	-1.0	-55.47	341.20	4.51	-50.96
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)S1	REAL300017769523	0	38	-1.0	-48.91	357.47	4.52	-44.39
CC(=O)NC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1F	REAL300017769524	0	39	-1.0	-52.52	337.44	3.21	-49.31
COC1=CC(Cl)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1OC	REAL300017769525	0	40	-1.0	-50.95	352.40	3.62	-47.33
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OC(F)F)C(F)=C2)C1	REAL300017769526	0	36	-1.0	-51.16	322.34	3.85	-47.31
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(F)(F)F)C(F)=C2)C1	REAL300017769527	0	35	-1.0	-52.15	324.52	4.92	-47.23
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C	REAL300017769528	0	43	-1.0	-53.64	368.95	1.15	-52.49
CCOC(=O)C1=CC2=CC(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)=CC=C2S1	REAL300017769529	0	44	-1.0	-55.28	394.83	6.90	-48.38
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(CC#N)=C2)C1	REAL300017769530	0	36	-1.0	-56.85	322.42	5.02	-51.83
COC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(Br)=C1	REAL300017769531	0	36	-1.0	-49.39	326.13	3.90	-45.49
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(S(C)(=O)=O)N=C2)C1	REAL300017769532	0	37	-1.0	-57.60	336.96	-0.53	-58.13
CC1=CC2=C(C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1)OCO2	REAL300017769533	0	38	-1.0	-54.72	320.92	3.40	-51.32
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769534	0	38	-1.0	-49.73	330.89	5.02	-44.71
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(Cl)C=C2Cl)C1	REAL300017769535	0	32	-1.0	-47.16	310.04	4.95	-42.21
CC1=CC(F)=CC(C)=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769536	0	38	-1.0	-47.68	312.53	5.42	-42.26
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Cl)=CC=C2Br)C1	REAL300017769537	0	32	-1.0	-49.38	313.46	5.10	-44.28
COC1=CC2=C(C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1)OCC(=O)N2	REAL300017769538	0	42	-1.0	-55.57	359.63	0.82	-54.75
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C#N)S2)C1	REAL300017769539	0	30	-1.0	-50.29	294.13	3.41	-46.88
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC3=NSN=C32)C1	REAL300017769540	0	33	-1.0	-54.58	297.82	2.32	-52.26
COC1=CN=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769541	0	35	-1.0	-49.83	301.44	1.69	-48.14
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(Br)=C2F)C1	REAL300017769542	0	32	-1.0	-56.66	298.69	4.21	-52.45
COC(=O)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1OC	REAL300017769543	0	42	-1.0	-54.62	362.28	4.57	-50.05
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Cl)=CC(C(N)=O)=C2)C1	REAL300017769544	0	36	-1.0	-60.49	331.45	1.15	-59.34
CCOC1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769545	0	39	-1.0	-50.42	331.56	4.08	-46.34
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C3OC(C)(C)CC3=CC=C2)C1	REAL300017769546	0	43	-1.0	-54.72	359.52	5.08	-49.64
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(F)(F)F)C(C#N)=C2)C1	REAL300017769547	0	36	-1.0	-55.19	336.86	5.04	-50.15
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(C(=O)[O-])=C(Cl)C=C2Cl)C1	REAL300017769548	0	34	-2.0	-111.13	334.62	5.37	-105.76
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769549	0	38	-2.0	-122.03	336.86	4.19	-117.84
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(O)C(C(=O)[O-])=C2)C1	REAL300017769550	0	35	-2.0	-101.89	317.46	2.46	-99.43
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300017769551	0	38	-2.0	-106.53	340.10	5.71	-100.82
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2Br)C1	REAL300017769552	0	34	-2.0	-114.13	325.13	5.16	-108.97
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300017769553	0	40	-2.0	-101.77	352.22	6.01	-95.76
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2F)C1	REAL300017769554	0	34	-2.0	-98.49	306.50	4.16	-94.33
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300017769555	0	37	-2.0	-103.55	330.82	5.20	-98.35
COC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017769556	0	38	-2.0	-134.70	335.94	4.48	-130.22
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300017769557	0	38	-2.0	-103.01	339.72	4.70	-98.31
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OCC(=O)[O-])C(F)=C2)C1	REAL300017769558	0	38	-2.0	-103.16	342.63	5.12	-98.04
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300017769559	0	34	-2.0	-106.00	306.42	4.17	-101.83
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C(Cl)=C2)C1	REAL300017769560	0	34	-2.0	-102.29	321.15	4.82	-97.47
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769561	0	37	-2.0	-135.13	326.08	4.80	-130.33
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(=O)CCC(=O)[O-])C=C2)C1	REAL300017769562	0	42	-2.0	-103.43	372.40	5.83	-97.60
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)C1	REAL300017769563	0	34	-2.0	-96.63	312.77	4.22	-92.41
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)C1	REAL300017769563	1	33	-3.0	-172.34	318.44	4.25	-168.09
CC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC(C(=O)[O-])=C1C	REAL300017769564	0	40	-2.0	-131.64	345.45	5.58	-126.06
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300017769565	0	36	-2.0	-112.67	336.85	5.09	-107.58
COC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C(Cl)C=C1C(=O)[O-]	REAL300017769566	0	38	-2.0	-106.65	349.36	5.04	-101.61
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C(Br)=C2)C1	REAL300017769567	0	34	-2.0	-101.67	324.89	4.91	-96.76
CC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC(C(=O)[O-])=C1F	REAL300017769568	0	37	-2.0	-101.01	333.50	5.07	-95.94
CC1=CC(F)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017769569	0	37	-2.0	-98.28	322.56	4.71	-93.57
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1Cl	REAL300017769570	0	37	-2.0	-115.36	340.83	5.55	-109.81
CC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC(C(=O)[O-])=C1Cl	REAL300017769571	0	37	-2.0	-98.63	339.90	5.37	-93.26
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769572	0	37	-2.0	-98.36	334.65	5.67	-92.69
COC1=CC(Cl)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017769573	0	38	-2.0	-120.44	349.37	5.05	-115.39
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2OC(F)(F)F)C1	REAL300017769574	0	38	-2.0	-100.52	353.39	4.70	-95.82
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2[N+](=O)[O-])C1	REAL300017769575	0	36	-2.0	-96.14	325.92	5.91	-90.23
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300017769576	0	31	-2.0	-95.98	302.31	3.55	-92.43
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300017769577	0	37	-2.0	-100.98	330.83	5.19	-95.79
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C([N+](=O)[O-])C(C(=O)[O-])=C2)C1	REAL300017769578	0	36	-2.0	-134.38	335.23	5.50	-128.88
CC1=CC(C)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(C)=C1CC(=O)[O-]	REAL300017769579	0	46	-2.0	-130.04	369.64	7.16	-122.88
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2[N+](=O)[O-])C1	REAL300017769580	0	36	-2.0	-104.53	332.12	6.27	-98.26
CC(C)(C)C1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C(C(=O)[O-])S1	REAL300017769581	0	43	-2.0	-113.83	357.32	6.07	-107.76
CC1=C(Cl)C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017769582	0	37	-2.0	-119.02	338.53	5.38	-113.64
CC1=C(F)C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C(=O)[O-]	REAL300017769583	0	37	-2.0	-117.94	329.84	4.99	-112.95
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=CC=CC=C3C(C(=O)[O-])=C2)C1	REAL300017769584	0	40	-2.0	-136.85	349.69	6.55	-130.30
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(Cl)=C2C#N)C1	REAL300017769585	0	33	-1.0	-48.66	313.69	4.57	-44.09
CC1=CC=C(C#N)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769586	0	36	-1.0	-55.75	315.75	5.14	-50.61
COC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C(=O)N(C)C	REAL300017769587	0	46	-1.0	-54.42	378.90	4.10	-50.32
CC1CC2=CC(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)=CC(Cl)=C2O1	REAL300017769588	0	40	-1.0	-48.91	353.97	4.98	-43.93
CC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017769589	0	37	-1.0	-46.16	320.10	5.44	-40.72
CC1=CC=C(Br)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769590	0	35	-1.0	-50.19	318.08	5.26	-44.93
COC(=O)C1=COC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769591	0	35	-1.0	-52.79	315.56	2.91	-49.88
COC(=O)C1=COC(S(=O)(=O)[N-]C2CC(C)(C(=O)[O-])C2)=C1	REAL300017769591	1	34	-2.0	-105.05	313.80	2.76	-102.29
COC1=CC=CC=C1N1C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=N1	REAL300017769592	0	43	-1.0	-59.87	367.93	4.62	-55.25
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN=C3C=CSC3=C2)C1	REAL300017769593	0	34	-1.0	-54.17	312.19	3.35	-50.82
CC(=O)N(C)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769594	0	42	-1.0	-63.46	347.81	4.10	-59.36
COC1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)SC=C1	REAL300017769595	0	33	-1.0	-54.75	294.08	2.23	-52.52
CC(=O)NC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1C	REAL300017769596	0	42	-1.0	-64.81	355.09	3.64	-61.17
CC1(C(=O)[O-])CC(NS(=O)(=O)CCCC(F)(F)F)C1	REAL300017769597	0	34	-1.0	-56.03	306.05	3.49	-52.54
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=NOC3=CC=CC=C32)C1	REAL300017769598	0	37	-1.0	-53.39	327.36	3.92	-49.47
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC3=C2NC(=O)CO3)C1	REAL300017769599	0	38	-1.0	-56.21	328.24	1.44	-54.77
CN1CCCC2=CC=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=C21	REAL300017769600	0	44	-1.0	-51.97	354.41	4.41	-47.56
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(F)(F)F)N=C2)C1	REAL300017769601	0	34	-1.0	-52.67	314.92	3.09	-49.58
CC1=CC=C(Cl)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769602	0	35	-1.0	-49.67	315.13	5.07	-44.60
COC1=CC=CC(OC)=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769603	0	40	-1.0	-55.47	332.65	4.40	-51.07
CC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CN=C1Cl	REAL300017769604	0	34	-1.0	-52.46	310.84	3.08	-49.38
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C3NC(=O)C=CC3=C2)C1	REAL300017769605	0	38	-1.0	-54.10	331.57	2.91	-51.19
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CSC([N+](=O)[O-])=C2)C1	REAL300017769606	0	31	-1.0	-46.06	298.84	3.92	-42.14
CC(C)(C)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)S1	REAL300017769607	0	41	-1.0	-52.56	353.18	5.50	-47.06
CC1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1C#N	REAL300017769608	0	36	-1.0	-50.48	317.48	4.64	-45.84
COC1=CC(OC)=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769609	0	40	-1.0	-54.64	339.17	2.46	-52.18
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(C#N)=CC=C2Cl)C1	REAL300017769610	0	33	-1.0	-52.19	315.53	4.85	-47.34
CN1C=NC2=CC(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)=CC=C21	REAL300017769611	0	38	-1.0	-55.17	328.47	5.21	-49.96
CC1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C2=NC=CC=C2C=C1	REAL300017769612	0	40	-1.0	-60.28	332.33	5.75	-54.53
CCC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1CC	REAL300017769613	0	44	-1.0	-51.14	357.26	6.43	-44.71
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769614	0	40	-1.0	-48.66	335.09	6.09	-42.57
CC1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1Cl	REAL300017769615	0	35	-1.0	-50.34	312.08	5.00	-45.34
COC(=O)C1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C(C)O1	REAL300017769616	0	38	-1.0	-44.91	323.91	2.88	-42.03
CC1=C(C)SC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769617	0	35	-1.0	-50.12	313.84	4.22	-45.90
CC1=CC=CC(F)=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769618	0	35	-1.0	-48.61	294.82	4.66	-43.95
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Cl)=CN=C2N)C1	REAL300017769619	0	33	-1.0	-50.98	302.39	1.73	-49.25
CCC1=NC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)S1	REAL300017769620	0	34	-1.0	-49.55	310.20	2.43	-47.12
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC=C2C2=CC=NO2)C1	REAL300017769621	0	38	-1.0	-53.33	331.28	5.90	-47.43
COC(=O)C1=NSC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769622	0	34	-1.0	-50.45	312.69	2.71	-47.74
COC(=O)C1=C(S(=O)(=O)[N-]C2CC(C)(C(=O)[O-])C2)SC=N1	REAL300017769623	0	33	-2.0	-123.40	314.68	1.94	-121.46
COC(=O)C1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)SC=N1	REAL300017769623	1	34	-1.0	-49.82	320.37	1.60	-48.22
CC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC(C)=C1F	REAL300017769624	0	38	-1.0	-49.41	327.23	5.20	-44.21
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C3CCNC(=O)C3=C2)C1	REAL300017769625	0	40	-1.0	-70.11	339.78	2.31	-67.80
CC1(C(=O)[O-])CC(NS(=O)(=O)N2CCC3(CC2)OCCO3)C1	REAL300017769626	0	43	-1.0	-50.52	344.23	1.93	-48.59
COC(=O)C1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CN1C	REAL300017769627	0	39	-1.0	-50.68	341.37	3.96	-46.72
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN=CC(Cl)=C2)C1	REAL300017769628	0	31	-1.0	-45.92	288.62	2.91	-43.01
CC1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1F	REAL300017769629	0	35	-1.0	-56.10	298.40	4.25	-51.85
CC(C)C(=O)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769630	0	43	-1.0	-49.29	362.65	5.69	-43.60
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC(Cl)=CC=C2F)C1	REAL300017769631	0	35	-1.0	-51.22	321.53	5.41	-45.81
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC=C(F)C(Cl)=C2)C1	REAL300017769632	0	35	-1.0	-52.62	326.61	5.13	-47.49
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(F)C=CC=C2Cl)C1	REAL300017769633	0	32	-1.0	-52.56	295.39	4.58	-47.98
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=C(F)C=CC=C2Cl)C1	REAL300017769633	1	31	-2.0	-116.10	294.72	4.38	-111.72
CC1=CC(F)=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769634	0	35	-1.0	-53.44	308.02	4.59	-48.85
COC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CN=C1Cl	REAL300017769635	0	35	-1.0	-47.35	321.05	1.83	-45.52
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC(C#N)=CC=C2F)C1	REAL300017769636	0	36	-1.0	-53.86	325.64	5.29	-48.57
COC(=O)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=N1	REAL300017769637	0	37	-1.0	-53.30	330.93	2.69	-50.61
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(Cl)C=CN=C2Cl)C1	REAL300017769638	0	31	-1.0	-52.69	295.12	3.16	-49.53
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=C(Cl)C=CN=C2Cl)C1	REAL300017769638	1	30	-2.0	-111.82	296.57	2.99	-108.83
COCC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769639	0	39	-1.0	-51.94	335.25	3.59	-48.35
COC1=CC(C#N)=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769640	0	37	-1.0	-51.36	329.29	4.03	-47.33
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769641	0	38	-1.0	-49.60	351.71	5.02	-44.58
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=C(C=C2Cl)NC(=O)O3)C1	REAL300017769642	0	35	-1.0	-51.81	325.40	1.93	-49.88
CCOC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=N1	REAL300017769643	0	38	-1.0	-49.25	329.23	1.48	-47.77
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(CS(C)(=O)=O)C=C2)C1	REAL300017769644	0	41	-1.0	-62.85	365.22	2.06	-60.79
CC(=O)NC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1F	REAL300017769645	0	39	-1.0	-60.23	342.21	2.87	-57.36
CC(=O)N1CCCC2=CC=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=C21	REAL300017769646	0	46	-1.0	-68.09	372.65	5.46	-62.63
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC3=C2OCO3)C1	REAL300017769647	0	35	-1.0	-54.27	308.24	2.49	-51.78
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769648	0	38	-1.0	-50.62	334.78	5.69	-44.93
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769649	0	42	-1.0	-58.22	369.19	1.15	-57.07
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=C2CC1	REAL300017769650	0	49	-1.0	-57.40	392.93	5.81	-51.59
COC(=O)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C(F)(F)F	REAL300017769651	0	41	-1.0	-48.47	365.14	5.32	-43.15
CC(C)C1=CC=C(Cl)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769652	0	41	-1.0	-49.91	353.94	6.34	-43.57
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CSC3=CC=CC=C23)C1	REAL300017769653	0	35	-1.0	-51.79	316.90	5.21	-46.58
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Cl)=CC=C2C(F)(F)F)C1	REAL300017769654	0	35	-1.0	-48.71	320.52	5.86	-42.85
COCCNC(=O)C1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769655	0	46	-1.0	-54.43	391.74	2.05	-52.38
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769656	0	45	-1.0	-59.52	385.47	5.18	-54.34
CCOC(=O)C1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1C	REAL300017769657	0	44	-1.0	-49.35	372.90	5.97	-43.38
CCOC(=O)CC1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769658	0	44	-1.0	-55.93	379.01	6.22	-49.71
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1OC	REAL300017769659	0	43	-1.0	-52.66	375.73	3.65	-49.01
CCOC(=O)C1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C(F)C=C1C	REAL300017769660	0	44	-1.0	-51.46	370.70	5.72	-45.74
CC1(C(=O)[O-])CC(NS(=O)(=O)CCC2=CC=CC(Cl)=C2)C1	REAL300017769661	0	38	-1.0	-54.09	343.06	5.86	-48.23
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769662	0	41	-1.0	-52.81	354.68	5.17	-47.64
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(C3=CC=CC=C3)=C2)C1	REAL300017769663	0	42	-1.0	-51.37	354.40	7.27	-44.10
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769664	0	46	-1.0	-55.13	399.34	1.65	-53.48
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC=CC=C2Br)C1	REAL300017769665	0	35	-1.0	-50.85	320.72	5.13	-45.72
CCOC(=O)C(=O)C1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CN1C	REAL300017769666	0	44	-1.0	-49.75	382.21	5.08	-44.67
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(F)C=CC=C2OC(F)(F)F)C1	REAL300017769667	0	36	-1.0	-53.31	326.86	4.73	-48.58
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(F)F)C=C2)C1	REAL300017769668	0	35	-1.0	-49.83	314.36	4.79	-45.04
CC1=NC(Cl)=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769669	0	34	-1.0	-49.34	308.42	3.37	-45.97
CC1=NC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C(Br)N1C	REAL300017769670	0	35	-1.0	-54.63	319.11	3.19	-51.44
CC1=NC(S(=O)(=O)[N-]C2CC(C)(C(=O)[O-])C2)=C(Br)N1C	REAL300017769670	1	34	-2.0	-118.31	321.37	3.08	-115.23
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN=CC([N+](=O)[O-])=C2)C1	REAL300017769671	0	33	-1.0	-49.26	300.25	3.07	-46.19
COC(=O)C(C)(C)CS(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769672	0	40	-1.0	-52.12	329.98	3.77	-48.35
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769673	0	45	-1.0	-54.73	372.34	4.70	-50.03
COC(=O)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(F)=C1	REAL300017769674	0	38	-1.0	-57.32	332.80	4.27	-53.05
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769675	0	43	-1.0	-55.62	378.85	3.10	-52.52
CC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C(=O)OC(C)C	REAL300017769676	0	47	-1.0	-55.39	393.13	6.68	-48.71
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769677	0	44	-1.0	-57.86	383.85	3.07	-54.79
COC(=O)C1(CS(=O)(=O)NC2CC(C)(C(=O)[O-])C2)CCCC1	REAL300017769678	0	44	-1.0	-57.74	349.40	5.22	-52.52
COCC1=CC(Cl)=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769679	0	39	-1.0	-52.18	352.00	4.09	-48.09
CC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1C(F)(F)F	REAL300017769680	0	38	-1.0	-49.05	334.63	5.37	-43.68
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OC3=CC=C(Cl)C=C3)C=C2)C1	REAL300017769681	0	43	-1.0	-50.77	385.60	7.22	-43.55
COC(=O)CC1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769682	0	41	-1.0	-56.07	357.15	5.29	-50.78
CC1(C(=O)[O-])CC(NS(=O)(=O)CC23CCC(CC2)C3)C1	REAL300017769683	0	42	-1.0	-50.41	327.17	5.36	-45.05
CC1(C(=O)[O-])CC(NS(=O)(=O)CCC2=CC=CC=C2Br)C1	REAL300017769684	0	38	-1.0	-54.05	341.70	5.79	-48.26
COC(=O)C1(CS(=O)(=O)NC2CC(C)(C(=O)[O-])C2)CCC1	REAL300017769685	0	41	-1.0	-56.58	344.98	4.28	-52.30
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(F)(F)F)S2)C1	REAL300017769686	0	32	-1.0	-50.97	312.76	4.04	-46.93
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769687	0	45	-1.0	-60.40	390.04	4.22	-56.18
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769688	0	48	-1.0	-60.37	411.91	5.15	-55.22
COC(=O)C1(CS(=O)(=O)NC2CC(C)(C(=O)[O-])C2)CCCCC1	REAL300017769689	0	47	-1.0	-56.57	362.16	5.64	-50.93
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769690	0	40	-1.0	-52.26	351.34	4.92	-47.34
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C2CC(C)(C(=O)[O-])C2)=N1	REAL300017769691	0	33	-2.0	-124.17	308.26	2.50	-121.67
CN1C=C([N+](=O)[O-])C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=N1	REAL300017769691	1	34	-1.0	-57.65	303.99	3.19	-54.46
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CNC3=CC=CC=C23)C1	REAL300017769692	0	36	-1.0	-52.81	313.97	3.80	-49.01
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)NC1CC(C)(C(=O)[O-])C1)=C2	REAL300017769693	0	45	-1.0	-59.10	380.01	7.69	-51.41
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC=CC(Cl)=C2Br)C1	REAL300017769694	0	35	-1.0	-55.12	335.60	5.57	-49.55
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=CC=CC(F)=C2Br)C1	REAL300017769695	0	35	-1.0	-56.21	326.49	5.16	-51.05
COC1=CC=C(Br)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1F	REAL300017769696	0	36	-1.0	-59.08	327.98	4.07	-55.01
COC1=CC=C(Br)C(S(=O)(=O)[N-]C2CC(C)(C(=O)[O-])C2)=C1F	REAL300017769696	1	35	-2.0	-120.68	326.56	3.79	-116.89
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769697	0	42	-1.0	-50.79	355.98	6.09	-44.70
CC(C)(CCS(=O)(=O)NC1CC(C)(C(=O)[O-])C1)C1CC1	REAL300017769698	0	44	-1.0	-50.25	344.53	5.29	-44.96
CC1(C(=O)[O-])CC(NS(=O)(=O)C=CC2=CC=CC=C2Cl)C1	REAL300017769699	0	36	-1.0	-50.82	326.34	5.48	-45.34
CC1(C(=O)[O-])CC(NS(=O)(=O)CCCC2=CC=CC=C2)C1	REAL300017769700	0	41	-1.0	-52.00	347.00	6.14	-45.86
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(C(=O)[O-])=C(F)C(F)=C2F)C1	REAL300017769701	0	34	-2.0	-96.71	317.22	4.24	-92.47
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=CC(C(=O)[O-])=C(F)C(F)=C2F)C1	REAL300017769701	1	33	-3.0	-165.94	324.50	4.29	-161.65
CC1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C(C(N)=O)O1	REAL300017769702	0	36	-1.0	-46.01	305.47	-1.08	-47.09
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1OC	REAL300017769703	0	45	-2.0	-126.22	386.91	4.98	-121.24
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769704	0	38	-2.0	-106.01	336.89	4.20	-101.81
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2F)C1	REAL300017769705	0	34	-2.0	-135.00	304.72	4.13	-130.87
CCCC1=CC=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769706	0	41	-1.0	-52.38	333.37	6.39	-45.99
CC1(C(=O)[O-])CC(NS(=O)(=O)CC2=NOC3=C2CCCC3)C1	REAL300017769707	0	41	-1.0	-52.63	342.39	4.57	-48.06
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CSC=C2C(F)F)C1	REAL300017769708	0	32	-1.0	-51.11	296.00	4.04	-47.07
CC1(C(=O)[O-])CC(NS(=O)(=O)CCC2=CC=CC(F)=C2)C1	REAL300017769709	0	38	-1.0	-54.71	332.74	5.42	-49.29
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769710	0	48	-1.0	-48.98	393.68	6.61	-42.37
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC3=CC=NC=C32)C1	REAL300017769711	0	37	-1.0	-52.84	316.42	4.38	-48.46
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)=CC=C21	REAL300017769712	0	52	-1.0	-57.50	406.80	6.30	-51.20
COC(=O)C1=CN(C)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769713	0	39	-1.0	-62.72	341.61	4.04	-58.68
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C3NC(=O)CC(C)(C)C3=C2)C1	REAL300017769714	0	46	-1.0	-52.66	375.74	3.94	-48.72
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C3CCN(C(=O)C4CC4)C3=C2)C1	REAL300017769715	0	47	-1.0	-74.38	390.88	6.51	-67.87
CCC(=O)N1CCC2=CC=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=C21	REAL300017769716	0	46	-1.0	-73.28	381.02	5.79	-67.49
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN(C3CCC3)N=C2)C1	REAL300017769717	0	39	-1.0	-55.02	330.09	3.55	-51.47
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=NN2C2CCC2)C1	REAL300017769718	0	39	-1.0	-48.72	321.08	3.43	-45.29
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=NN2CC2CCC2)C1	REAL300017769719	0	42	-1.0	-49.72	337.84	4.05	-45.67
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC(C(=O)[O-])=C2)C1	REAL300017769720	0	36	-3.0	-189.42	337.07	4.98	-184.44
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769721	0	38	-2.0	-104.39	337.32	3.54	-100.85
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2[O-])C1	REAL300017769722	0	34	-3.0	-189.25	315.28	2.94	-186.31
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2O)C1	REAL300017769722	1	35	-2.0	-119.20	318.04	2.16	-117.04
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300017769723	0	33	-2.0	-99.54	300.35	2.84	-96.70
CC1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(C(=O)[O-])=NN1	REAL300017769724	0	34	-2.0	-103.78	300.32	2.30	-101.48
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769725	0	37	-2.0	-124.67	327.94	5.34	-119.33
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(Cl)OC(C(=O)[O-])=C2)C1	REAL300017769726	0	31	-2.0	-108.34	309.19	3.37	-104.97
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN=C(C3=CC=CC=C3)S2)C1	REAL300017769727	0	38	-1.0	-52.36	347.04	4.75	-47.61
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C3NC(=O)COC3=C2)C1	REAL300017769728	0	38	-1.0	-51.08	330.91	1.09	-49.99
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=C(Br)C=CO2)C1	REAL300017769729	0	28	-2.0	-104.74	278.02	2.62	-102.12
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(Br)C=CO2)C1	REAL300017769729	1	29	-1.0	-51.07	280.30	2.77	-48.30
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN=C3CCCCN23)C1	REAL300017769730	0	39	-1.0	-56.05	321.73	3.95	-52.10
COC1=C(F)C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1F	REAL300017769731	0	36	-1.0	-49.24	321.54	3.71	-45.53
COC1=CC(F)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1F	REAL300017769732	0	36	-1.0	-50.51	313.81	2.99	-47.52
CCCCCOC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C(C)C	REAL300017769733	0	57	-1.0	-49.91	454.65	8.47	-41.44
COC1=CC(C(C)C)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C	REAL300017769734	0	48	-1.0	-53.71	381.33	5.92	-47.79
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769735	0	42	-1.0	-54.20	355.22	5.26	-48.94
CCOCCOC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C(C)C	REAL300017769736	0	55	-1.0	-55.05	445.64	6.33	-48.72
CC1=CSC(C)=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769737	0	35	-1.0	-47.07	299.61	4.44	-42.63
CC1CC2=CC=CC(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)=C2O1	REAL300017769738	0	40	-1.0	-54.00	337.37	4.41	-49.59
CC(C)(C)C1=NC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)S1	REAL300017769739	0	40	-1.0	-49.92	348.86	3.51	-46.41
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C3(C#N)CC3)C=C2)C1	REAL300017769740	0	40	-1.0	-52.47	343.91	6.37	-46.10
COC1=C(F)C=CC(F)=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769741	0	36	-1.0	-51.54	316.13	4.42	-47.12
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-]C1CC(C)(C(=O)[O-])C1	REAL300017769741	1	35	-2.0	-106.61	315.42	4.60	-102.01
CC1=C(Br)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C(C)S1	REAL300017769742	0	35	-1.0	-50.81	320.14	5.10	-45.71
CC1=CC(Cl)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(Br)=C1	REAL300017769743	0	35	-1.0	-49.20	325.96	5.85	-43.35
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=C21	REAL300017769744	0	49	-1.0	-59.75	388.85	5.90	-53.85
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(Cl)C=CC3=C2OCCO3)C1	REAL300017769745	0	38	-1.0	-51.60	332.29	4.49	-47.11
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=C21	REAL300017769746	0	46	-1.0	-55.34	377.35	5.34	-50.00
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CSC=C2Cl)C1	REAL300017769747	0	29	-1.0	-50.79	287.17	3.29	-47.50
CN1N=C(Br)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769748	0	32	-1.0	-50.07	302.14	1.97	-48.10
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN=CC(C(F)(F)F)=C2)C1	REAL300017769749	0	34	-1.0	-48.59	314.08	3.02	-45.57
CC1=NN2C=CC=NC2=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769750	0	37	-1.0	-59.49	320.88	3.46	-56.03
CC1(C(=O)[O-])CC(NS(=O)(=O)N2C[C@@H]3CCC[C@@H]3C2)C1	REAL300017769751	0	41	-1.0	-53.56	322.08	4.00	-49.56
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CNC3=CC(Br)=CC=C32)C1	REAL300017769752	0	36	-1.0	-50.69	335.25	4.41	-46.28
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=NON=C3C=C2)C1	REAL300017769753	0	33	-1.0	-51.85	295.08	2.65	-49.20
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=CC=CC=C3S2)C1	REAL300017769754	0	35	-1.0	-55.27	319.04	5.28	-49.99
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CNC3=C(Br)C=CC=C23)C1	REAL300017769755	0	36	-1.0	-52.63	336.68	4.42	-48.21
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN=C3NC=C(Cl)C=C23)C1	REAL300017769756	0	35	-1.0	-63.26	325.10	3.55	-59.71
CN1N=C(C2CC2)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769757	0	39	-1.0	-51.15	332.13	3.57	-47.58
CC1=CC(C)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(C)=C1F	REAL300017769758	0	41	-1.0	-52.50	331.90	6.11	-46.39
COC1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1OC	REAL300017769759	0	40	-1.0	-52.17	337.69	3.68	-48.49
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C3OCCNC(=O)C3=C2)C1	REAL300017769760	0	41	-1.0	-67.77	348.53	1.08	-66.69
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(Br)C(C#N)=C2)C1	REAL300017769761	0	33	-1.0	-54.23	320.71	4.76	-49.47
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=COC3=CC=CC=C23)C1	REAL300017769762	0	35	-1.0	-52.62	309.98	4.13	-48.49
COC1=CC=C(F)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1OC	REAL300017769763	0	40	-1.0	-54.93	339.07	4.07	-50.86
COC(=O)C1=C(Br)OC(S(=O)(=O)[N-]C2CC(C)(C(=O)[O-])C2)=C1	REAL300017769764	0	34	-2.0	-103.84	338.53	2.97	-100.87
COC(=O)C1=C(Br)OC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769764	1	35	-1.0	-49.65	334.30	3.54	-46.11
CN1C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(C2CCCC2)=N1	REAL300017769765	0	45	-1.0	-52.47	369.17	4.72	-47.75
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(C#N)SC3=CC=CC=C32)C1	REAL300017769766	0	36	-1.0	-58.48	328.74	5.65	-52.83
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OC(F)(F)F)C(C(=O)[O-])=C2)C1	REAL300017769767	0	38	-2.0	-124.62	352.44	4.97	-119.65
CN1C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(C2CC2)=N1	REAL300017769768	0	39	-1.0	-53.01	333.68	4.03	-48.98
CC1(C(=O)[O-])CC(NC(=O)CC2=C(Cl)C=CC=C2Cl)C1	REAL300017769769	0	34	-1.0	-55.90	312.49	7.55	-48.35
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OC(F)F)C=C2)C1	REAL300017769770	0	36	-1.0	-54.76	319.43	3.43	-51.33
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CNC3=CC=C(Br)C=C32)C1	REAL300017769771	0	36	-1.0	-51.38	335.32	4.42	-46.96
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(F)C=CC3=C2OCO3)C1	REAL300017769772	0	35	-1.0	-54.11	308.76	3.01	-51.10
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=C(F)C=CC3=C2OCO3)C1	REAL300017769772	1	34	-2.0	-117.83	308.10	2.79	-115.04
CN1N=NC2=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=CC=C21	REAL300017769773	0	37	-1.0	-67.44	317.85	2.34	-65.10
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Cl)=CC(Cl)=C2[O-])C1	REAL300017769774	0	32	-2.0	-93.62	319.26	3.42	-90.20
CC1=CC(C)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1Br	REAL300017769775	0	38	-1.0	-53.54	334.48	5.93	-47.61
CC1(C(=O)[O-])CC(NS(=O)(=O)N2CCCC(C)(C)C2)C1	REAL300017769776	0	43	-1.0	-49.37	334.68	4.24	-45.13
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=CC(F)=CC(Cl)=C3OC2)C1	REAL300017769777	0	38	-1.0	-48.57	348.40	4.99	-43.58
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C3C=COC3=C(F)C=C2)C1	REAL300017769778	0	35	-1.0	-52.86	313.94	4.23	-48.63
CN1C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(C2CCC2)=N1	REAL300017769779	0	42	-1.0	-52.54	352.12	4.23	-48.31
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769780	0	50	-1.0	-53.25	392.14	7.75	-45.50
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(C(F)(F)C(F)(F)F)=C2)C1	REAL300017769781	0	38	-1.0	-51.46	352.33	5.72	-45.74
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(Cl)SC=C2)C1	REAL300017769782	0	29	-1.0	-47.88	286.47	3.37	-44.51
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN(CC3CCC3)N=C2)C1	REAL300017769783	0	42	-1.0	-49.62	354.18	4.51	-45.11
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(C3CC3)C=CS2)C1	REAL300017769784	0	36	-1.0	-49.01	312.42	5.36	-43.65
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Cl)=CC=C2OCC2CC2)C1	REAL300017769785	0	43	-1.0	-52.34	379.22	6.67	-45.67
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769786	0	45	-1.0	-56.31	369.99	2.26	-54.05
COC1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C2=NC=CC=C2C=C1	REAL300017769787	0	41	-1.0	-63.31	344.08	5.21	-58.10
CCCC1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769788	0	41	-1.0	-50.57	344.58	6.07	-44.50
COC(=O)C1=NN(C)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769789	0	38	-1.0	-56.76	336.47	2.20	-54.56
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(F)=CC=C2C#N)C1	REAL300017769790	0	33	-1.0	-49.88	304.76	4.21	-45.67
CN1N=C2CCCC2=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769791	0	39	-1.0	-50.63	321.79	3.70	-46.93
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300017769792	0	36	-1.0	-50.45	336.65	5.20	-45.25
COC(=O)C1=CC2=CC=C(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)C=C2C=C1	REAL300017769793	0	44	-1.0	-55.05	380.87	6.77	-48.28
CC(C)(C)N1N=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769794	0	41	-1.0	-50.64	321.19	3.18	-47.46
CC(C)(C)N1C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=N1	REAL300017769795	0	41	-1.0	-51.29	340.16	3.88	-47.41
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CNN=C2C2CCC2)C1	REAL300017769796	0	39	-1.0	-51.29	329.79	2.90	-48.39
CC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CN=C1C(F)(F)F	REAL300017769797	0	37	-1.0	-47.01	331.20	3.68	-43.33
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(F)=CC(C(F)(F)F)=C2)C1	REAL300017769798	0	35	-1.0	-48.20	325.34	4.93	-43.27
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(CF)C=C2)C1	REAL300017769799	0	35	-1.0	-51.69	308.17	4.68	-47.01
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(C(F)(F)F)SC=C2)C1	REAL300017769800	0	32	-1.0	-47.73	300.85	4.34	-43.39
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CSC(C(F)(F)F)=C2)C1	REAL300017769801	0	32	-1.0	-46.12	311.94	3.95	-42.17
CC1(C(=O)[O-])CC(NS(=O)(=O)N2CCC(F)(F)CC2)C1	REAL300017769802	0	37	-1.0	-49.30	307.27	3.03	-46.27
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(F)(F)F)C(Cl)=C2)C1	REAL300017769803	0	35	-1.0	-51.05	332.10	5.28	-45.77
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC=C2C(F)F)C1	REAL300017769804	0	35	-1.0	-54.73	299.78	5.29	-49.44
CCCC(=O)C1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769805	0	43	-1.0	-52.90	364.78	5.89	-47.01
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=CC=CC=C3CCC2)C1	REAL300017769806	0	43	-1.0	-53.32	348.87	6.93	-46.39
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C3C(=C2)C(=O)OC3(C)C)C1	REAL300017769807	0	42	-1.0	-50.62	360.43	5.54	-45.08
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=CC(Cl)=CC=C3OC2)C1	REAL300017769808	0	38	-1.0	-50.65	342.65	4.89	-45.76
CC1(C(=O)[O-])CC(NS(=O)(=O)N2CC3=CC=CC=C3C2)C1	REAL300017769809	0	38	-1.0	-51.31	320.10	4.62	-46.69
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(C#N)=CC=C2OC(F)F)C1	REAL300017769810	0	37	-1.0	-54.14	339.45	4.29	-49.85
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769811	0	42	-1.0	-50.49	376.39	4.63	-45.86
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(N3C(=O)CCC3=O)N=C2)C1	REAL300017769812	0	41	-1.0	-60.17	354.34	3.83	-56.34
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CSC=C2C(F)(F)F)C1	REAL300017769813	0	32	-1.0	-47.82	298.86	4.21	-43.61
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(C3CC3)=C2)C1	REAL300017769814	0	39	-1.0	-50.60	329.40	5.96	-44.64
COC1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=CS1	REAL300017769815	0	33	-1.0	-47.85	295.26	2.39	-45.46
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(F)=CC=C2C(F)(F)F)C1	REAL300017769816	0	35	-1.0	-49.23	310.17	5.41	-43.82
COC(=O)C1=C(C)SC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769817	0	38	-1.0	-50.60	347.81	4.20	-46.40
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C3CC3)C=C2F)C1	REAL300017769818	0	39	-1.0	-55.02	327.31	5.72	-49.30
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=NN2C2CCCC2)C1	REAL300017769819	0	42	-1.0	-48.52	338.78	4.16	-44.36
CCC(C)N1N=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769820	0	41	-1.0	-53.37	341.33	3.68	-49.69
CNC(=O)NC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769821	0	41	-1.0	-54.63	351.40	1.37	-53.26
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(S(C)(=O)=O)=CS2)C1	REAL300017769822	0	35	-1.0	-58.24	335.57	0.36	-57.88
CN(C1CCCCCC1)S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769823	0	46	-1.0	-49.62	347.53	4.63	-44.99
COC1=CC(F)=C(F)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769824	0	36	-1.0	-51.16	321.57	3.74	-47.42
CN1C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(C2CCOCC2)=N1	REAL300017769825	0	46	-1.0	-53.41	379.81	3.00	-50.41
CC(F)(F)C1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1	REAL300017769826	0	38	-1.0	-52.31	334.34	5.37	-46.94
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(OC(F)F)=C2)C1	REAL300017769827	0	36	-1.0	-51.66	319.45	3.44	-48.22
CC1(C(=O)[O-])CC(NS(=O)(=O)N2CCC(C3=CC=CC=C3)CC2)C1	REAL300017769828	0	47	-1.0	-50.89	370.74	6.32	-44.57
COC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)S1	REAL300017769829	0	33	-1.0	-50.97	303.98	2.30	-48.67
CC1=CC(C)=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C2=NC=CC=C12	REAL300017769830	0	43	-1.0	-60.19	350.12	6.28	-53.91
CC1(C(=O)[O-])CC(NS(=O)(=O)N2CCC(C(F)(F)F)CC2)C1	REAL300017769831	0	40	-1.0	-50.67	331.07	3.78	-46.89
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN(CCF)N=C2)C1	REAL300017769832	0	35	-1.0	-48.88	312.87	2.56	-46.32
CCOCC1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769833	0	42	-1.0	-51.61	357.11	4.55	-47.06
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(F)C(C(=O)[O-])=C2F)C1	REAL300017769834	0	34	-2.0	-135.61	309.24	4.17	-131.44
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(F)=C(F)C(C(=O)[O-])=C2)C1	REAL300017769835	0	34	-2.0	-119.31	319.48	4.51	-114.80
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769836	0	42	-1.0	-53.17	359.86	5.04	-48.13
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN(C3CCCCC3)N=C2)C1	REAL300017769837	0	45	-1.0	-49.26	366.59	4.81	-44.45
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OC3=CC=CC=C3)C=C2)C1	REAL300017769838	0	43	-1.0	-51.46	368.88	6.70	-44.76
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC=C2CF)C1	REAL300017769839	0	35	-1.0	-53.74	300.05	4.92	-48.82
CC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC(C)=C1Br	REAL300017769840	0	38	-1.0	-49.52	337.90	5.60	-43.92
CCN1N=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1Cl	REAL300017769841	0	35	-1.0	-51.57	321.95	2.76	-48.81
CC1(C(=O)[O-])CC(NS(=O)(=O)C=CC2=CC=CC=C2Br)C1	REAL300017769842	0	36	-1.0	-50.72	330.36	5.56	-45.16
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)NC1CC(C)(C(=O)[O-])C1)=C2	REAL300017769843	0	38	-1.0	-51.38	365.28	5.08	-46.30
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=C(F)C=C(Br)C=C2F)C1	REAL300017769844	0	31	-2.0	-105.30	304.14	4.93	-100.37
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(F)(F)F)N=C2F)C1	REAL300017769845	0	34	-1.0	-57.66	313.68	2.81	-54.85
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=CC=C(C(F)(F)F)N=C2F)C1	REAL300017769845	1	33	-2.0	-107.14	318.65	2.83	-104.31
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(F)C=CC3=CN=C(Cl)C=C32)C1	REAL300017769846	0	37	-1.0	-56.20	336.66	5.05	-51.15
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC3=CN=C(Cl)C=C32)C1	REAL300017769847	0	37	-1.0	-52.83	333.33	4.87	-47.96
CC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C2=CC=CC=C12	REAL300017769848	0	41	-1.0	-54.57	338.90	6.75	-47.82
COC1=CC=C(Br)C(F)=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769849	0	36	-1.0	-58.77	330.99	4.84	-53.93
COC1=CC=C(Br)C(F)=C1S(=O)(=O)[N-]C1CC(C)(C(=O)[O-])C1	REAL300017769849	1	35	-2.0	-122.63	329.46	4.56	-118.07
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OCCF)C=C2)C1	REAL300017769850	0	39	-1.0	-51.54	338.11	4.23	-47.31
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)=CC=C21	REAL300017769851	0	46	-1.0	-53.15	384.78	5.38	-47.77
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(F)C(Cl)=C2F)C1	REAL300017769852	0	32	-1.0	-55.06	300.16	4.16	-50.90
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=CC=C(F)C(Cl)=C2F)C1	REAL300017769852	1	31	-2.0	-107.80	307.43	4.20	-103.60
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)O1	REAL300017769853	0	38	-1.0	-61.36	343.81	0.15	-61.21
CN1C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(C2=CC=CC=C2)=N1	REAL300017769854	0	42	-1.0	-54.95	354.43	5.30	-49.65
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(NC(=O)C(F)(F)F)C=N2)C1	REAL300017769855	0	38	-1.0	-54.71	351.63	1.24	-53.47
CC1(C(=O)[O-])CC(NS(=O)(=O)C=CC2=CC=C(F)C=C2)C1	REAL300017769856	0	36	-1.0	-51.77	318.51	5.12	-46.65
CC1(C(=O)[O-])CC(NS(=O)(=O)C=CC2=CC=CC(Br)=C2)C1	REAL300017769857	0	36	-1.0	-49.98	333.39	5.66	-44.32
CC1(C(=O)[O-])CC(NS(=O)(=O)C=CC2=CC=C(Br)C=C2)C1	REAL300017769858	0	36	-1.0	-51.14	333.39	5.67	-45.47
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C3CC3)S2)C1	REAL300017769859	0	36	-1.0	-52.73	324.00	5.16	-47.57
COC(=O)C1CCCCN1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769860	0	43	-1.0	-54.68	343.08	4.50	-50.18
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C3C(=C2)C(C)(C)CCC3(C)C)C1	REAL300017769861	0	54	-1.0	-52.67	409.89	8.04	-44.63
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C#N)C([N+](=O)[O-])=C2)C1	REAL300017769862	0	35	-1.0	-48.41	325.65	4.67	-43.74
COC1=CC=C(C=C(C)S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769863	0	43	-1.0	-51.71	353.35	4.73	-46.98
COC(=O)C=CC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769864	0	42	-1.0	-52.57	366.85	5.75	-46.82
CCOC(=O)C1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=NN1	REAL300017769865	0	38	-1.0	-52.33	339.89	1.65	-50.68
CCOC(=O)C1=N[N-]C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769865	1	37	-2.0	-94.37	332.34	1.82	-92.55
CCOC(=O)C1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=N[N-]1	REAL300017769865	1	37	-2.0	-94.31	332.44	1.83	-92.48
COC1=CSC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1OC	REAL300017769866	0	37	-1.0	-51.89	326.49	1.58	-50.31
CC1(C(=O)[O-])CC(NC(=O)N2C[C@H]3CC[C@@](C)(C2)C3(C)C)C1	REAL300017769867	0	49	-1.0	-47.39	344.55	8.92	-38.47
CC1(C(=O)[O-])CC(NS(=O)(=O)N2C[C@@H]3CCCC[C@@H]3C2)C1	REAL300017769868	0	44	-1.0	-48.59	342.51	4.37	-44.22
CN(CCC1=CC=CC=C1)S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769869	0	43	-1.0	-49.55	359.28	5.66	-43.89
CC1(C(=O)[O-])CC(NC(=O)N(C2=CC=CC=C2)C2=CC=CC=C2)C1	REAL300017769870	0	43	-1.0	-57.73	355.59	10.65	-47.08
CC1(C(=O)[O-])CC(NC(=O)N2CCC(CC3=CC=CC=C3)CC2)C1	REAL300017769871	0	49	-1.0	-45.99	373.72	10.49	-35.50
CC(C)(C)OC(=O)N1CCN(C(=O)NC2CC(C)(C(=O)[O-])C2)CC1	REAL300017769872	0	50	-1.0	-58.37	380.13	6.59	-51.78
CN(C(=O)NC1CC(C)(C(=O)[O-])C1)C1CCS(=O)(=O)C1	REAL300017769873	0	39	-1.0	-56.27	317.90	2.54	-53.73
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769874	0	51	-1.0	-51.47	396.50	7.19	-44.28
COC(=O)C1CN(C(=O)NC2CC(C)(C(=O)[O-])C2)CCO1	REAL300017769875	0	40	-1.0	-57.56	324.15	4.87	-52.69
COC1=C(Br)C=CC(F)=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769876	0	36	-1.0	-51.38	328.21	4.94	-46.44
COC1=C(Br)C=CC(F)=C1S(=O)(=O)[N-]C1CC(C)(C(=O)[O-])C1	REAL300017769876	1	35	-2.0	-117.12	328.24	4.80	-112.32
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(Cl)=C2OC(F)F)C1	REAL300017769877	0	36	-1.0	-51.59	328.99	4.65	-46.94
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(F)C(OC(F)F)=C2)C1	REAL300017769878	0	36	-1.0	-55.85	325.68	3.50	-52.35
CN1N=C2C=CC=CC2=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769879	0	38	-1.0	-52.91	324.60	3.79	-49.12
CN1C=CC2=CC(S(=O)(=O)NC3CC(C)(C(=O)[O-])C3)=CC=C21	REAL300017769880	0	39	-1.0	-57.00	333.91	5.63	-51.37
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(F)=C2C(F)(F)F)C1	REAL300017769881	0	35	-1.0	-48.11	309.91	5.39	-42.72
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Cl)=C3OCCCOC3=C2)C1	REAL300017769882	0	41	-1.0	-51.78	359.06	4.34	-47.44
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Cl)=C(Cl)S2)C1	REAL300017769883	0	29	-1.0	-46.92	305.26	3.95	-42.97
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=CC(Cl)=C(Cl)S2)C1	REAL300017769883	1	28	-2.0	-104.21	302.71	3.65	-100.56
CN1N=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1Cl	REAL300017769884	0	32	-1.0	-50.36	301.62	1.91	-48.45
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769885	0	45	-1.0	-51.40	367.77	6.10	-45.30
CC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC2=C1N(C)C(=O)C2(C)C	REAL300017769886	0	49	-1.0	-49.83	394.70	6.14	-43.69
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(Cl)N=C3C=C(Cl)C=CN32)C1	REAL300017769887	0	35	-1.0	-54.91	334.89	5.23	-49.68
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C(=O)C(F)F)C=C2)C1	REAL300017769888	0	37	-1.0	-55.66	332.86	4.53	-51.13
COC(=O)[C@@H]1CCCN1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769889	0	40	-1.0	-57.10	333.09	3.60	-53.50
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(OC3=CC=CC=C3)=C2)C1	REAL300017769890	0	43	-1.0	-57.82	370.62	6.77	-51.05
CC(F)(F)C1=CC=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769891	0	38	-1.0	-54.69	316.59	5.82	-48.87
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C3NC(=O)C(F)(F)C3=C2)C1	REAL300017769892	0	37	-1.0	-59.41	335.06	2.44	-56.97
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(Cl)C3=NSN=C32)C1	REAL300017769893	0	33	-1.0	-53.91	323.15	2.65	-51.26
COCN1N=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769894	0	36	-1.0	-56.91	315.65	-0.02	-56.93
CC1=CC(Cl)=NC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769895	0	34	-1.0	-53.31	307.84	3.27	-50.04
C=C(C)COC1=CC=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769896	0	43	-1.0	-50.52	363.87	5.48	-45.04
CCN1C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(C2CC2)=N1	REAL300017769897	0	42	-1.0	-52.83	355.21	4.90	-47.93
CC1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C2=NSN=C2C=C1	REAL300017769898	0	36	-1.0	-60.98	318.21	3.24	-57.74
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=CC=C(Cl)C=C3C=C2)C1	REAL300017769899	0	38	-1.0	-51.45	342.83	6.64	-44.81
CC(=O)OC1CCN(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C1	REAL300017769900	0	40	-1.0	-52.30	339.44	3.01	-49.29
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Cl)=CC(C3=CC=CC=C3)=C2)C1	REAL300017769901	0	42	-1.0	-51.64	371.12	7.79	-43.85
CCC1=CC(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=CC=C1Br	REAL300017769902	0	38	-1.0	-49.48	339.23	5.73	-43.75
CC1=NN(C2CCCC2)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769903	0	45	-1.0	-50.48	366.96	5.05	-45.43
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(Cl)=CS2)C1	REAL300017769904	0	29	-1.0	-48.75	290.44	3.37	-45.38
COCCC1=CC=C(OC)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769905	0	46	-1.0	-54.68	385.07	4.13	-50.55
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC3=CC=CC=C3C=C2Cl)C1	REAL300017769906	0	38	-1.0	-51.56	339.04	6.72	-44.84
CN1N=C2CCOCC2=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769907	0	40	-1.0	-49.99	329.17	1.46	-48.53
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC=C2C2CC2)C1	REAL300017769908	0	39	-1.0	-49.99	325.31	6.13	-43.86
CC1(C(=O)[O-])CC(NS(=O)(=O)N2CCC(C)(C)CC2)C1	REAL300017769909	0	43	-1.0	-50.85	329.65	4.18	-46.67
CC(=O)OCC1CCN(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)CC1	REAL300017769910	0	46	-1.0	-52.84	375.41	4.64	-48.20
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769911	0	46	-1.0	-58.69	390.81	4.61	-54.08
CC1(C(=O)[O-])CC(NS(=O)(=O)N2CCN(CC(F)F)CC2)C1	REAL300017769912	0	42	-1.0	-55.28	340.64	1.90	-53.38
COC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(C)=N1	REAL300017769913	0	38	-1.0	-49.73	323.70	1.42	-48.31
COC1=NC=C(C)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769914	0	38	-1.0	-51.62	328.01	1.67	-49.95
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OC3CCOCC3)C=C2)C1	REAL300017769915	0	47	-1.0	-52.96	382.07	4.24	-48.72
COC1=NC=C(Cl)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769916	0	35	-1.0	-49.66	323.31	1.52	-48.14
COC1=NC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C	REAL300017769917	0	38	-1.0	-49.52	327.52	1.28	-48.24
CC(C)CN1C=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=N1	REAL300017769918	0	41	-1.0	-55.12	343.13	4.02	-51.10
CC1=NN(C(C)C)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769919	0	41	-1.0	-51.72	329.76	3.06	-48.66
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CSC(C(F)(F)F)=N2)C1	REAL300017769920	0	31	-1.0	-50.62	303.01	2.14	-48.48
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(C#N)C=CS2)C1	REAL300017769921	0	30	-1.0	-53.32	285.65	2.92	-50.40
CC1(C(=O)[O-])CC(NS(=O)(=O)C=CC2=CC=C(Cl)C=C2Cl)C1	REAL300017769922	0	36	-1.0	-48.47	343.06	5.99	-42.48
CC(C)N1N=CC=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769923	0	38	-1.0	-47.59	315.69	2.88	-44.71
COC(=O)C1=NC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1C	REAL300017769924	0	40	-1.0	-49.69	347.00	3.23	-46.46
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(C#N)=CC=C2[N+](=O)[O-])C1	REAL300017769925	0	35	-1.0	-57.41	319.77	5.74	-51.67
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=NN2CC2CC2)C1	REAL300017769926	0	39	-1.0	-50.43	329.00	4.03	-46.40
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=NN2C2=CC=CC=C2)C1	REAL300017769927	0	39	-1.0	-53.61	328.29	4.48	-49.13
COC1=NOC(CS(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769928	0	35	-1.0	-53.79	307.42	0.44	-53.35
CC1(C(=O)[O-])CC(NS(=O)(=O)N2CCC3=CC=CN=C32)C1	REAL300017769929	0	37	-1.0	-59.43	315.33	4.24	-55.19
CC1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=NN1C(C)C	REAL300017769930	0	41	-1.0	-57.51	343.50	3.65	-53.86
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC(C3CC3(F)F)=C2)C1	REAL300017769931	0	39	-1.0	-53.02	340.06	6.06	-46.96
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CN=CC(C(F)F)=C2)C1	REAL300017769932	0	34	-1.0	-52.73	309.43	2.98	-49.75
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C1	REAL300017769933	0	46	-1.0	-50.55	385.15	7.74	-42.81
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(C3CC3(F)F)C=C2)C1	REAL300017769934	0	39	-1.0	-52.46	341.71	6.09	-46.37
CC1(C(=O)[O-])CC(NC(=O)N2CCC(C(F)(F)F)CC2)C1	REAL300017769935	0	39	-1.0	-44.16	312.96	7.19	-36.97
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CNC3=CC(Cl)=CC=C32)C1	REAL300017769936	0	36	-1.0	-50.75	330.68	4.30	-46.45
CC1(C(=O)[O-])CC(NC(=O)N2CC=C(Br)CC2)C1	REAL300017769937	0	34	-1.0	-43.34	289.30	6.70	-36.64
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC(C(F)F)=CC=C2F)C1	REAL300017769938	0	35	-1.0	-55.66	312.26	4.54	-51.12
CN(C1CCS(=O)(=O)C1)S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769939	0	40	-1.0	-56.61	336.01	-0.40	-57.01
CC1(C(=O)[O-])CC(NS(=O)(=O)N2CC3CCC(C2)O3)C1	REAL300017769940	0	39	-1.0	-49.24	311.42	1.98	-47.26
CC1(C(=O)[O-])CC(NS(=O)(=O)N2CCC(C#N)CC2)C1	REAL300017769941	0	38	-1.0	-54.25	313.89	3.16	-51.09
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C3CC(C(=O)[O-])CC3=C2)C1	REAL300017769942	0	41	-2.0	-106.56	354.11	6.30	-100.26
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=CC=C2C2CC2(F)F)C1	REAL300017769943	0	39	-1.0	-53.68	336.52	6.23	-47.45
CC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(Cl)=C1Cl	REAL300017769944	0	35	-1.0	-48.32	327.28	5.47	-42.85
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CC=C(OC(F)(F)F)C=C2F)C1	REAL300017769945	0	36	-1.0	-50.85	324.06	3.41	-47.44
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C(F)N(C3=CC=CC=C3)N=C2)C1	REAL300017769946	0	39	-1.0	-51.26	343.24	4.71	-46.55
CC1(C(=O)[O-])CC([N-]S(=O)(=O)C2=C(F)N(C3=CC=CC=C3)N=C2)C1	REAL300017769946	1	38	-2.0	-112.69	347.84	4.65	-108.04
COC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C(C(F)F)=C1	REAL300017769947	0	39	-1.0	-49.63	336.84	4.23	-45.40
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)NC1CC(C)(C(=O)[O-])C1	REAL300017769948	0	38	-1.0	-50.04	345.44	1.98	-48.06
CC1=CC=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C2=NC=CC=C12	REAL300017769949	0	40	-1.0	-54.52	325.53	5.46	-49.06
CC1(C(=O)[O-])CC(NC(=O)N2CC(OCC3=CC=CC=C3)C2)C1	REAL300017769950	0	44	-1.0	-58.67	363.10	7.04	-51.63
CC(C)(C)OC(=O)NC1CN(C(=O)NC2CC(C)(C(=O)[O-])C2)C1	REAL300017769951	0	47	-1.0	-58.82	373.96	3.86	-54.96
CC(=O)OCC1CCN(C(=O)NC2CC(C)(C(=O)[O-])C2)CC1	REAL300017769952	0	45	-1.0	-48.81	352.71	7.87	-40.94
CC1(C(=O)[O-])CC(NS(=O)(=O)N2CC=C(Br)CC2)C1	REAL300017769953	0	35	-1.0	-49.90	307.69	3.75	-46.15
CCC1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C(C(=O)[O-])O1	REAL300017769954	0	37	-2.0	-117.57	333.16	4.33	-113.24
CC1=CC=C(OC(C)C)C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)=C1	REAL300017769955	0	45	-1.0	-53.79	371.27	5.98	-47.81
CC1=C(S(=O)(=O)NC2CC(C)(C(=O)[O-])C2)C=C(Cl)S1	REAL300017769956	0	32	-1.0	-48.09	307.30	4.31	-43.78
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=CNC3=CC(C(F)(F)F)=CC=C32)C1	REAL300017769957	0	39	-1.0	-50.82	352.93	4.80	-46.02
CC1(C(=O)[O-])CC(NS(=O)(=O)C2=C3CCCCN3N=C2)C1	REAL300017769958	0	39	-1.0	-53.72	320.79	3.52	-50.20
CCN1C=C(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=N2)C=C1C(=O)[O-]	REAL300017769959	0	37	-2.0	-101.94	346.29	4.00	-97.94
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1=CC=C(C(=O)[O-])C=N1	REAL300017769960	0	42	-2.0	-103.22	372.14	5.89	-97.33
O=C([O-])C1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCCC3)N=C1	REAL300017769961	0	43	-2.0	-103.89	373.85	6.48	-97.41
O=C([O-])C1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCC3)N=C1	REAL300017769962	0	40	-2.0	-104.73	361.19	5.69	-99.04
CC1=CC=C(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300017769963	0	34	-1.0	-52.24	311.22	3.90	-48.34
O=C([O-])C1=CC=C(CNS(=O)(=O)C2=CC(F)=CC(Cl)=C2)N=C1	REAL300017769964	0	31	-1.0	-50.47	312.95	3.82	-46.65
O=C([O-])C1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2Cl)N=C1	REAL300017769965	0	33	-2.0	-96.21	319.88	3.85	-92.36
O=C([O-])C1=CC=C(CNS(=O)(=O)C2=CC=C(Cl)C(C(=O)[O-])=C2)N=C1	REAL300017769966	0	33	-2.0	-99.18	330.78	4.18	-95.00
O=C([O-])C1=CC=C(CNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)N=C1	REAL300017769967	0	33	-2.0	-102.24	318.29	3.79	-98.45
CC1=CC=C(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=N2)C=C1C(=O)[O-]	REAL300017769968	0	36	-2.0	-101.84	334.32	4.32	-97.52
O=C([O-])C1=CC=C(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300017769969	0	33	-2.0	-96.73	318.25	3.79	-92.94
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=N2)=C1C	REAL300017769970	0	39	-2.0	-104.45	349.90	5.22	-99.23
O=C([O-])CC1=CC=C(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=N2)S1	REAL300017769971	0	33	-2.0	-96.14	332.86	3.73	-92.41
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1=CC=C(C(=O)[O-])C=N1	REAL300017769972	0	36	-2.0	-103.45	333.79	4.59	-98.86
O=C([O-])C1=CSC(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=N2)=C1	REAL300017769973	0	30	-2.0	-97.97	311.47	2.81	-95.16
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1=CC=C(C(=O)[O-])C=N1	REAL300017769974	0	39	-2.0	-103.35	349.95	5.58	-97.77
CN1C=C(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=N2)C=C1C(=O)[O-]	REAL300017769975	0	34	-2.0	-101.21	324.93	3.13	-98.08
CC1=C(C(=O)[O-])SC(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=N2)=C1	REAL300017769976	0	33	-2.0	-95.34	327.42	3.48	-91.86
CC1=C(C(=O)[O-])C(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=N2)=C(C)O1	REAL300017769977	0	36	-2.0	-105.31	332.69	4.17	-101.14
O=C([O-])C1=CC=C(CNS(=O)(=O)C2=CC(C(=O)[O-])=C(F)C=C2Cl)N=C1	REAL300017769978	0	33	-2.0	-96.23	324.39	3.87	-92.36
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NCC1=CC=C(C(=O)[O-])C=N1	REAL300017769979	0	36	-2.0	-97.90	328.00	4.45	-93.45
CCC1=CC=C(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=N2)C=C1C(=O)[O-]	REAL300017769980	0	39	-2.0	-100.98	352.51	4.97	-96.01
CC1=CC(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=N2)=CC=C1C(=O)[O-]	REAL300017769981	0	36	-2.0	-95.86	334.30	4.33	-91.53
O=C([O-])C1=CC=C(CNC(=O)OCC2C3=CC=CC=C3C3=CC=CC=C32)N=C1	REAL300017769982	0	45	-1.0	-48.45	389.22	9.62	-38.83
NS(=O)(=O)C1=CC=C(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300017769983	0	36	-1.0	-57.96	344.05	-1.82	-59.78
N#CC1=CC=CC=C1CS(=O)(=O)NCC1=CC=C(C(=O)[O-])C=N1	REAL300017769984	0	35	-1.0	-60.78	332.03	4.16	-56.62
CC1=CC(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=N2)=CC([N+](=O)[O-])=C1C	REAL300017769985	0	39	-1.0	-55.14	354.23	5.07	-50.07
CC1=CC([N+](=O)[O-])=CC(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=N2)=C1C	REAL300017769986	0	39	-1.0	-55.10	349.76	5.33	-49.77
O=C([O-])C1=CC=C(CNS(=O)(=O)C2=CC=C3OCCOC3=C2)N=C1	REAL300017769987	0	37	-1.0	-53.91	334.31	2.38	-51.53
O=C([O-])C1=CC=C(CNS(=O)(=O)C=CC2=CC=CC=C2)N=C1	REAL300017769988	0	35	-1.0	-53.56	321.72	4.41	-49.15
CN1C=C(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=N2)C(=O)N(C)C1=O	REAL300017769989	0	37	-1.0	-60.46	336.39	2.25	-58.21
CN1C=C(S(=O)(=O)[N-]CC2=CC=C(C(=O)[O-])C=N2)C(=O)N(C)C1=O	REAL300017769989	1	36	-2.0	-106.46	334.16	1.87	-104.59
CC1=NN(C)C(C)=C1S(=O)(=O)NCC1=CC=C(C(=O)[O-])C=N1	REAL300017769990	0	37	-1.0	-53.43	326.51	2.26	-51.17
CC1=NNC(C)=C1S(=O)(=O)NCC1=CC=C(C(=O)[O-])C=N1	REAL300017769991	0	34	-1.0	-52.59	306.03	1.06	-51.53
O=C([O-])C1=CC=C(CNS(=O)(=O)C2=CC=C3NC(=O)OC3=C2)N=C1	REAL300017769992	0	34	-1.0	-57.10	321.58	0.73	-56.37
O=C([O-])C1=CC=C(CNS(=O)(=O)CC2=CC=CC=C2)N=C1	REAL300017769993	0	34	-1.0	-57.23	313.57	3.94	-53.29
COC1=CC=C(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300017769994	0	35	-1.0	-52.78	319.30	2.53	-50.25
O=C([O-])C1=CC=C(CNS(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])N=C1	REAL300017769995	0	33	-1.0	-58.36	307.35	4.71	-53.65
CCOC1=CC=C(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300017769996	0	38	-1.0	-52.53	341.16	3.45	-49.08
O=C([O-])C1=CC=C(CNS(=O)(=O)C2=CC=C(F)C=C2F)N=C1	REAL300017769997	0	31	-1.0	-50.82	294.49	3.05	-47.77
O=C([O-])C1=CC=C(CNS(=O)(=O)C2=CC=C(F)C=C2)N=C1	REAL300017769998	0	31	-1.0	-51.55	296.22	3.29	-48.26
O=C([O-])C1=CC=C(CNS(=O)(=O)C2=CC=CC(F)=C2)N=C1	REAL300017769999	0	31	-1.0	-52.84	296.24	3.29	-49.55
CC1=CC(C)=C(C)C(S(=O)(=O)NCC2=CC=C(C(=O)[O-])C=N2)=C1C	REAL300017770000	0	43	-1.0	-50.53	350.39	5.79	-44.74
CO[C@@H](CNS(=O)(=O)CC1=CC=C(C)C(F)=C1)C(=O)[O-]	REAL300017787267	0	35	-1.0	-50.15	319.19	3.38	-46.77
CO[C@@H](CNS(=O)(=O)C1=CC(Br)=C(C)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017787268	0	34	-1.0	-48.98	333.24	3.75	-45.23
COC(=O)C1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CC(F)=C1F	REAL300017787269	0	35	-1.0	-48.36	334.10	2.68	-45.68
CO[C@@H](CNS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2)C(=O)[O-]	REAL300017787270	0	41	-1.0	-50.78	353.09	3.39	-47.39
CO[C@@H](CNS(=O)(=O)N1CCC2(CCCCC2)CC1)C(=O)[O-]	REAL300017787271	0	47	-1.0	-46.79	355.86	3.63	-43.16
CO[C@@H](CNS(=O)(=O)C1=CC=CC2=CC=C(C)N=C21)C(=O)[O-]	REAL300017787272	0	37	-1.0	-57.99	321.94	3.62	-54.37
CO[C@@H](CNS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787273	0	37	-1.0	-59.73	333.49	3.84	-55.89
CO[C@@H](CNS(=O)(=O)C1=CN(C2CCOCC2)N=C1)C(=O)[O-]	REAL300017787274	0	40	-1.0	-51.02	345.87	0.50	-50.52
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787275	0	43	-1.0	-53.91	382.99	3.09	-50.82
CO[C@@H](CNS(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017787276	0	30	-1.0	-46.80	307.40	2.60	-44.20
CO[C@@H](C[N-]S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017787276	1	29	-2.0	-106.87	312.44	2.53	-104.34
CO[C@@H](CNS(=O)(=O)C1=CC=C(Cl)C(C)=C1)C(=O)[O-]	REAL300017787277	0	32	-1.0	-46.65	303.95	3.05	-43.60
CO[C@@H](CNS(=O)(=O)C1=CC=C2CCC(=O)C2=C1)C(=O)[O-]	REAL300017787278	0	35	-1.0	-58.62	316.83	2.94	-55.68
CO[C@@H](CNS(=O)(=O)C1=CC=C(C2=NC(C)=CS2)C=C1)C(=O)[O-]	REAL300017787279	0	38	-1.0	-50.79	354.96	3.42	-47.37
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1F	REAL300017787280	0	35	-1.0	-55.79	336.63	2.82	-52.97
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-]C[C@H](OC)C(=O)[O-])=C1F	REAL300017787280	1	34	-2.0	-117.76	341.61	2.75	-115.01
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787281	0	38	-1.0	-51.70	341.84	2.99	-48.71
CO[C@@H](CNS(=O)(=O)CC1=CC=CC(Br)=C1C)C(=O)[O-]	REAL300017787282	0	35	-1.0	-49.31	326.36	3.76	-45.55
CO[C@@H](CNS(=O)(=O)CC1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017787283	0	32	-1.0	-49.85	312.34	3.18	-46.67
CO[C@@H](CNS(=O)(=O)C1=CC(Cl)=CC(Br)=C1)C(=O)[O-]	REAL300017787284	0	29	-1.0	-45.31	306.52	3.08	-42.23
CO[C@@H](CNS(=O)(=O)C1=CC(C)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017787285	0	36	-1.0	-59.87	324.63	-0.61	-60.48
CCCCCCCCOC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787286	0	54	-1.0	-47.88	449.04	6.88	-41.00
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787287	0	44	-1.0	-52.39	378.58	4.30	-48.09
CCCOC1=CC=C(Br)C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787288	0	39	-1.0	-48.99	353.89	4.13	-44.86
CO[C@@H](CNS(=O)(=O)CCC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017787289	0	35	-1.0	-50.16	320.38	3.53	-46.63
CO[C@@H](CNS(=O)(=O)CCC1=CC=CC=C1F)C(=O)[O-]	REAL300017787290	0	35	-1.0	-52.68	319.53	3.49	-49.19
CO[C@@H](CNS(=O)(=O)CCC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017787291	0	35	-1.0	-51.56	326.63	3.82	-47.74
COC1=CC(F)=C(Br)C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787292	0	33	-1.0	-45.46	316.21	2.45	-43.01
COC1=CC2=C(C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-])C(=O)NCCC2	REAL300017787293	0	44	-1.0	-54.49	365.28	0.87	-53.62
CO[C@@H](CNS(=O)(=O)C1=CC2=C(CCN(C(C)=O)C2)S1)C(=O)[O-]	REAL300017787294	0	40	-1.0	-53.99	358.28	2.38	-51.61
CO[C@@H](CNS(=O)(=O)C1=C(C)C2=CC(C#N)=CC=C2S1)C(=O)[O-]	REAL300017787295	0	36	-1.0	-50.60	343.06	4.54	-46.06
CO[C@@H](CNS(=O)(=O)C1=CC(C(N)=O)=C(Br)C=C1F)C(=O)[O-]	REAL300017787296	0	33	-1.0	-50.81	317.70	-0.89	-51.70
CO[C@@H](C[N-]S(=O)(=O)C1=CC(C(N)=O)=C(Br)C=C1F)C(=O)[O-]	REAL300017787296	1	32	-2.0	-109.15	322.71	-0.96	-110.11
CO[C@@H](CNS(=O)(=O)CC1=CC(F)=CC=C1Br)C(=O)[O-]	REAL300017787297	0	32	-1.0	-49.47	315.56	3.30	-46.17
CCC(C)OC1=CC=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787298	0	42	-1.0	-48.92	358.51	3.60	-45.32
CO[C@@H](CNS(=O)(=O)CC(C)CC(F)(F)F)C(=O)[O-]	REAL300017787299	0	34	-1.0	-49.88	303.74	2.18	-47.70
CO[C@@H](CNS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1)C(=O)[O-]	REAL300017787300	0	36	-1.0	-52.13	334.99	3.77	-48.36
CO[C@@H](CNS(=O)(=O)C1=CC(C2=NC(C)=CO2)=CC=C1C)C(=O)[O-]	REAL300017787301	0	41	-1.0	-53.69	362.26	1.86	-51.83
COC1=CC(F)=CC=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787302	0	33	-1.0	-47.87	295.64	1.85	-46.02
COC(=O)C1=C(C)C=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])O1	REAL300017787303	0	35	-1.0	-51.06	326.15	1.32	-49.74
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]C[C@H](OC)C(=O)[O-])O1	REAL300017787303	1	34	-2.0	-110.19	323.91	0.94	-109.25
CCC1=NC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CN1CC1CC1	REAL300017787304	0	42	-1.0	-57.61	367.42	3.89	-53.72
CO[C@@H](CNS(=O)(=O)C1=CC=C2CN(C(C)=O)CC2=C1)C(=O)[O-]	REAL300017787305	0	40	-1.0	-57.69	352.26	2.45	-55.24
CO[C@@H](CNS(=O)(=O)C1=CN=C(C2CC2)S1)C(=O)[O-]	REAL300017787306	0	32	-1.0	-48.01	308.45	1.46	-46.55
CO[C@@H](CNS(=O)(=O)C1=CN=C2NC=C(Br)C=C12)C(=O)[O-]	REAL300017787307	0	32	-1.0	-59.02	318.18	1.76	-57.26
CCCOC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1C(C)C	REAL300017787308	0	48	-1.0	-47.92	400.17	5.00	-42.92
CO[C@@H](CNS(=O)(=O)C1=CC=C(C)C([N+](=O)[O-])=C1C)C(=O)[O-]	REAL300017787309	0	37	-1.0	-48.65	331.63	4.42	-44.23
CO[C@@H](CNS(=O)(=O)C1=C(C2CC2)C=NN1C)C(=O)[O-]	REAL300017787310	0	36	-1.0	-47.47	315.26	1.83	-45.64
CO[C@@H](CNS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1)C(=O)[O-]	REAL300017787311	0	42	-1.0	-47.35	370.76	4.14	-43.21
CO[C@@H](CNS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1)C(=O)[O-]	REAL300017787312	0	43	-1.0	-48.93	386.19	5.31	-43.62
COC(CS(=O)(=O)NC[C@H](OC)C(=O)[O-])C1=CC=C(F)C=C1	REAL300017787313	0	39	-1.0	-48.35	346.28	2.53	-45.82
CO[C@@H](CNS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2)C(=O)[O-]	REAL300017787314	0	41	-1.0	-51.85	352.73	3.37	-48.48
COC(=O)NC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1Cl	REAL300017787315	0	37	-1.0	-50.18	349.70	0.80	-49.38
COC(=O)C1=CC=CC2=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=CC=C12	REAL300017787316	0	41	-1.0	-51.96	359.80	4.82	-47.14
COC(=O)NC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1C	REAL300017787317	0	40	-1.0	-54.43	353.19	1.03	-53.40
CO[C@@H](CNS(=O)(=O)CC1(C(F)F)CCCC1)C(=O)[O-]	REAL300017787318	0	38	-1.0	-48.82	318.02	3.14	-45.68
CCOC1(CS(=O)(=O)NC[C@H](OC)C(=O)[O-])CCOCC1	REAL300017787319	0	43	-1.0	-50.00	346.07	0.70	-49.30
COC(=O)C1=CC(F)=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1F	REAL300017787320	0	35	-1.0	-55.77	326.30	2.38	-53.39
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-]C[C@H](OC)C(=O)[O-])=C1F	REAL300017787320	1	34	-2.0	-117.21	331.29	2.31	-114.90
CO[C@@H](CNS(=O)(=O)C1=CC2=C(C=C1Cl)N(C(C)=O)CC2)C(=O)[O-]	REAL300017787321	0	40	-1.0	-62.85	350.97	3.13	-59.72
CO[C@@H](CNS(=O)(=O)C1=CC(C(F)(F)F)=NN1C)C(=O)[O-]	REAL300017787322	0	32	-1.0	-46.89	310.10	0.56	-46.33
CO[C@@H](CNS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017787323	0	40	-1.0	-48.29	369.29	6.05	-42.24
CO[C@@H](CNS(=O)(=O)C1=CC(F)=C(Br)C=C1C)C(=O)[O-]	REAL300017787324	0	32	-1.0	-47.44	311.28	3.40	-44.04
CO[C@@H](CNS(=O)(=O)C1=CC=CC(C)=C1Br)C(=O)[O-]	REAL300017787325	0	32	-1.0	-49.00	303.38	3.27	-45.73
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787326	0	35	-1.0	-52.43	327.39	3.14	-49.29
CO[C@@H](CNS(=O)(=O)C1=CN(C2CCOC2)N=C1)C(=O)[O-]	REAL300017787327	0	37	-1.0	-48.64	326.75	-0.30	-48.94
COC1=CC(Br)=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787328	0	33	-1.0	-48.07	319.28	1.87	-46.20
COC1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017787329	0	35	-1.0	-48.98	324.23	2.70	-46.28
CO[C@@H](CNS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C)C(=O)[O-]	REAL300017787330	0	35	-1.0	-49.56	322.26	3.85	-45.71
COCCN1C=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=N1	REAL300017787331	0	36	-1.0	-51.59	328.46	-0.43	-52.02
CO[C@@H](CNS(=O)(=O)C1=C(C)N(CC2CC2)N=C1C)C(=O)[O-]	REAL300017787332	0	42	-1.0	-48.09	356.49	3.31	-44.78
CO[C@@H](CNS(=O)(=O)C1=CC=C(OCC(F)F)C=C1)C(=O)[O-]	REAL300017787333	0	36	-1.0	-51.65	333.07	2.50	-49.15
CCCCCCCCN1N=C(C)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1C	REAL300017787334	0	56	-1.0	-47.39	456.91	6.54	-40.85
CO[C@@H](CNS(=O)(=O)C1=CC=C(NS(=O)(=O)C(C)C)C(F)=C1)C(=O)[O-]	REAL300017787335	0	43	-1.0	-49.47	379.78	-0.12	-49.59
CO[C@@H](CNS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1)C(=O)[O-]	REAL300017787336	0	37	-1.0	-53.29	342.19	4.13	-49.16
CO[C@@H](CNS(=O)(=O)C1=CC=C(F)C(Br)=C1)C(=O)[O-]	REAL300017787337	0	29	-1.0	-45.21	295.71	2.62	-42.59
CO[C@@H](CNS(=O)(=O)CC1=CC=C(F)C=C1F)C(=O)[O-]	REAL300017787338	0	32	-1.0	-51.93	304.19	2.77	-49.16
CO[C@@H](CNS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1)C(=O)[O-]	REAL300017787339	0	36	-1.0	-59.58	333.10	-0.20	-59.78
CCN1C(=O)OC2=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CC=C21	REAL300017787340	0	38	-1.0	-55.27	344.64	2.92	-52.35
CO[C@@H](CNS(=O)(=O)C1=CC=CC(Br)=C1C)C(=O)[O-]	REAL300017787341	0	32	-1.0	-47.31	301.34	3.38	-43.93
COCC1=CC=CC=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787342	0	36	-1.0	-48.72	315.22	2.08	-46.64
COC1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CC=C1Br	REAL300017787343	0	33	-1.0	-47.21	318.62	1.93	-45.28
CO[C@@H](CNS(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017787344	0	32	-1.0	-53.56	326.77	-1.37	-54.93
CO[C@@H](CNS(=O)(=O)C1=CN(CC(F)(F)F)N=C1)C(=O)[O-]	REAL300017787345	0	32	-1.0	-54.62	312.66	1.02	-53.60
CO[C@@H](CNS(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1)C(=O)[O-]	REAL300017787346	0	40	-1.0	-48.74	346.16	3.20	-45.54
CO[C@@H](CNS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1)C(=O)[O-]	REAL300017787347	0	37	-1.0	-50.90	347.66	-1.27	-52.17
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C(OC)=C1	REAL300017787348	0	44	-1.0	-53.86	387.94	-0.71	-54.57
CO[C@@H](CNS(=O)(=O)C1=CC=C(CCNC(=O)C(C)(C)C)S1)C(=O)[O-]	REAL300017787349	0	48	-1.0	-55.75	423.55	2.93	-52.82
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1F	REAL300017787350	0	43	-1.0	-49.91	390.63	0.41	-49.50
CO[C@@H](CNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCCC1)C(=O)[O-]	REAL300017787351	0	44	-1.0	-57.00	369.03	2.43	-54.57
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1F	REAL300017787352	0	40	-1.0	-49.94	369.13	-0.38	-50.32
CCC(=O)NCC1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CC=C1OC	REAL300017787353	0	46	-1.0	-51.62	399.63	1.12	-50.50
CCC1=CC=C(CS(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787354	0	38	-1.0	-50.45	335.36	4.11	-46.34
COC1=CC=C(Br)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787355	0	33	-1.0	-49.79	314.43	2.00	-47.79
CO[C@@H](CNS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1)C(=O)[O-]	REAL300017787356	0	44	-1.0	-53.07	382.46	2.39	-50.68
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787357	0	38	-1.0	-54.82	350.65	0.36	-54.46
CO[C@@H](CNS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1)C(=O)[O-]	REAL300017787358	0	31	-1.0	-47.05	316.76	1.85	-45.20
CO[C@@H](CNS(=O)(=O)C1=CC=C(Br)C(C(C)=O)=C1)C(=O)[O-]	REAL300017787359	0	34	-1.0	-47.79	327.79	3.07	-44.72
CO[C@@H](CNS(=O)(=O)C1=CC(C(C)=O)=CC=C1Cl)C(=O)[O-]	REAL300017787360	0	34	-1.0	-54.48	312.85	2.49	-51.99
CO[C@@H](CNS(=O)(=O)C1=CC(Br)=CC(C#N)=C1)C(=O)[O-]	REAL300017787361	0	30	-1.0	-47.68	310.61	2.95	-44.73
CCOC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1Br	REAL300017787362	0	36	-1.0	-47.25	340.47	2.85	-44.40
CO[C@@H](CNS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017787363	0	43	-1.0	-53.91	385.74	1.38	-52.53
CO[C@@H](CNS(=O)(=O)CC1=C(F)C=CC=C1F)C(=O)[O-]	REAL300017787364	0	32	-1.0	-53.28	303.09	2.73	-50.55
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787365	0	42	-1.0	-49.83	379.62	3.56	-46.27
CO[C@@H](CNS(=O)(=O)C1=C(Cl)C=C(F)C=C1Br)C(=O)[O-]	REAL300017787366	0	29	-1.0	-45.21	299.47	3.36	-41.85
CO[C@@H](C[N-]S(=O)(=O)C1=C(Cl)C=C(F)C=C1Br)C(=O)[O-]	REAL300017787366	1	28	-2.0	-107.97	300.05	3.09	-104.88
COC1=C(C)C=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1C	REAL300017787367	0	39	-1.0	-48.86	342.07	2.83	-46.03
CO[C@@H](CNS(=O)(=O)C1=CC=C(OCCC(C)C)C=C1)C(=O)[O-]	REAL300017787368	0	45	-1.0	-47.89	380.62	4.28	-43.61
CO[C@@H](CNS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1)C(=O)[O-]	REAL300017787369	0	43	-1.0	-47.94	363.36	4.17	-43.77
CO[C@@H](CNS(=O)(=O)C1=CC=C(OCC(C)C)C=C1)C(=O)[O-]	REAL300017787370	0	42	-1.0	-47.98	361.65	3.68	-44.30
CCCOC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787371	0	39	-1.0	-48.03	341.55	2.98	-45.05
COC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1Cl	REAL300017787372	0	33	-1.0	-47.58	314.23	1.81	-45.77
CO[C@@H](CNS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1)C(=O)[O-]	REAL300017787373	0	33	-1.0	-49.06	323.98	2.08	-46.98
COC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1C	REAL300017787374	0	36	-1.0	-48.59	318.05	1.99	-46.60
CO[C@@H](CNS(=O)(=O)C1=CC=C(OC(C)C)C(C)=C1)C(=O)[O-]	REAL300017787375	0	42	-1.0	-48.25	357.84	3.54	-44.71
COC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C(C)=C1	REAL300017787376	0	36	-1.0	-49.21	312.89	2.16	-47.05
COCCOC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787377	0	40	-1.0	-49.91	353.68	1.45	-48.46
COCCOC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1C	REAL300017787378	0	43	-1.0	-49.88	373.53	2.18	-47.70
C=CCNC(=O)C1=CC=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787379	0	40	-1.0	-53.69	359.24	1.61	-52.08
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1)C(=O)[O-]	REAL300017787380	0	44	-1.0	-49.36	374.81	1.46	-47.90
CO[C@@H](CNS(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1)C(=O)[O-]	REAL300017787381	0	39	-1.0	-54.85	341.04	1.77	-53.08
CO[C@@H](CNS(=O)(=O)C1=CC=C(C)C=C1Br)C(=O)[O-]	REAL300017787382	0	32	-1.0	-48.45	306.60	3.36	-45.09
CO[C@@H](CNS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl)C(=O)[O-]	REAL300017787383	0	35	-1.0	-56.65	331.09	-0.47	-57.12
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787384	0	35	-1.0	-51.27	329.26	3.96	-47.31
CO[C@@H](CNS(=O)(=O)C1=CC=C(C#N)C(Cl)=C1)C(=O)[O-]	REAL300017787385	0	30	-1.0	-46.36	304.92	2.76	-43.60
CO[C@@H](CNS(=O)(=O)C1=CC=C(Br)C=C1C)C(=O)[O-]	REAL300017787386	0	32	-1.0	-46.81	304.49	3.46	-43.35
CO[C@@H](CNS(=O)(=O)C1=C([N+](=O)[O-])C=CC(C)=C1C)C(=O)[O-]	REAL300017787387	0	37	-1.0	-52.33	317.99	4.84	-47.49
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787388	0	35	-1.0	-50.68	325.10	2.66	-48.02
CO[C@@H](CNS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1C)C(=O)[O-]	REAL300017787389	0	38	-1.0	-55.29	344.12	0.39	-54.90
CO[C@@H](CNS(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F)C(=O)[O-]	REAL300017787390	0	33	-1.0	-47.57	314.20	3.94	-43.63
CO[C@@H](CNS(=O)(=O)C1=CC=C(Cl)C(C#N)=C1)C(=O)[O-]	REAL300017787391	0	30	-1.0	-46.43	304.94	2.76	-43.67
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787392	0	45	-1.0	-50.81	379.45	3.68	-47.13
CO[C@@H](CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1)C(=O)[O-]	REAL300017787393	0	41	-1.0	-52.64	377.50	-0.21	-52.85
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787394	0	37	-1.0	-53.34	345.31	-1.88	-55.22
CO[C@@H](CNS(=O)(=O)C1=CC=C(CCNC(C)=O)S1)C(=O)[O-]	REAL300017787395	0	39	-1.0	-56.46	364.82	0.88	-55.58
COC(=O)C1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])O1	REAL300017787396	0	32	-1.0	-50.88	308.03	0.73	-50.15
COC(=O)C1=CC=C(S(=O)(=O)[N-]C[C@H](OC)C(=O)[O-])O1	REAL300017787396	1	31	-2.0	-109.33	306.01	0.37	-108.96
CO[C@@H](C[N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787397	0	30	-2.0	-132.85	288.95	3.29	-129.56
CO[C@@H](CNS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787397	1	31	-1.0	-59.25	290.50	3.33	-55.92
CO[C@@H](CNS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1)C(=O)[O-]	REAL300017787398	0	32	-1.0	-48.87	325.93	3.68	-45.19
CCOC(=O)C1=C(C)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C(C)N1	REAL300017787399	0	42	-1.0	-48.04	364.47	2.62	-45.42
CO[C@@H](CNS(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017787400	0	29	-1.0	-51.88	288.36	2.88	-49.00
CO[C@@H](C[N-]S(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017787400	1	28	-2.0	-121.18	286.12	2.52	-118.66
CO[C@@H](CNS(=O)(=O)C1=CC=C(C2=CSC(C)=N2)S1)C(=O)[O-]	REAL300017787401	0	35	-1.0	-50.26	348.16	2.51	-47.75
CO[C@@H](CNS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1)C(=O)[O-]	REAL300017787402	0	49	-1.0	-47.86	403.29	5.57	-42.29
CO[C@@H](CNS(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1)C(=O)[O-]	REAL300017787403	0	39	-1.0	-51.95	365.75	1.52	-50.43
COC(=O)C1=CC=C(C)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787404	0	38	-1.0	-54.92	338.12	3.51	-51.41
CO[C@@H](CNS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787405	0	31	-1.0	-48.77	302.67	3.95	-44.82
COC1=CC(F)=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1OC	REAL300017787406	0	37	-1.0	-51.13	325.66	0.91	-50.22
COC1=CC(C)=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1OC	REAL300017787407	0	40	-1.0	-51.47	342.09	2.06	-49.41
CO[C@@H](C[N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787408	0	30	-2.0	-117.53	316.88	4.31	-113.22
CO[C@@H](CNS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787408	1	31	-1.0	-47.06	318.35	4.66	-42.40
CO[C@@H](CNS(=O)(=O)C1=CC(C)=CC2=CC=CN=C21)C(=O)[O-]	REAL300017787409	0	37	-1.0	-56.61	322.28	3.72	-52.89
CO[C@@H](CNS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21)C(=O)[O-]	REAL300017787410	0	32	-1.0	-56.11	308.23	2.86	-53.25
CO[C@@H](CNS(=O)(=O)C1=CN(C)C(C(N)=O)=C1)C(=O)[O-]	REAL300017787411	0	34	-1.0	-51.94	310.66	-1.89	-53.83
CO[C@@H](CNS(=O)(=O)C1=CC=C(Cl)C=C1C)C(=O)[O-]	REAL300017787412	0	32	-1.0	-46.85	299.93	3.35	-43.50
CCOC(=O)C1CCCN1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787413	0	40	-1.0	-53.66	344.33	2.70	-50.96
CNC(=O)C1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CN1C	REAL300017787414	0	37	-1.0	-51.85	332.37	-0.41	-52.26
COC1=CC(C)=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C(C)=C1	REAL300017787415	0	39	-1.0	-48.61	324.27	2.73	-45.88
CO[C@@H](CNS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2)C(=O)[O-]	REAL300017787416	0	37	-1.0	-52.13	330.18	1.19	-50.94
COC(=O)C1=CC=C(CS(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787417	0	38	-1.0	-53.03	347.28	3.33	-49.70
COC(=O)C1CCN(S(=O)(=O)NC[C@H](OC)C(=O)[O-])CC1	REAL300017787418	0	40	-1.0	-51.82	339.57	1.67	-50.15
CO[C@@H](CNS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1)C(=O)[O-]	REAL300017787419	0	40	-1.0	-50.13	343.97	2.07	-48.06
COC(=O)C1=CC=CC(CS(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787420	0	38	-1.0	-57.11	347.28	3.32	-53.79
CCOC(=O)C1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])O1	REAL300017787421	0	35	-1.0	-50.90	329.90	1.66	-49.24
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]C[C@H](OC)C(=O)[O-])O1	REAL300017787421	1	34	-2.0	-109.53	327.87	1.29	-108.24
COC(=O)CCOC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787422	0	42	-1.0	-52.35	375.51	3.03	-49.32
COC1=CC(C)=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1C	REAL300017787423	0	39	-1.0	-49.96	332.94	2.89	-47.07
CO[C@@H](CNS(=O)(=O)C1=CC=C2COC(=O)C2=C1)C(=O)[O-]	REAL300017787424	0	33	-1.0	-59.61	307.08	2.32	-57.29
CO[C@@H](CNS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017787425	0	32	-1.0	-50.46	306.48	4.09	-46.37
CO[C@@H](C[N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017787425	1	31	-2.0	-120.46	304.90	3.73	-116.73
CO[C@@H](CNS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787426	0	31	-1.0	-48.61	307.23	4.06	-44.55
CO[C@@H](C[N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787426	1	30	-2.0	-118.56	308.88	3.83	-114.73
CO[C@@H](CNS(=O)(=O)C1=C(C)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787427	0	34	-1.0	-53.02	301.89	4.31	-48.71
CO[C@@H](CNS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br)C(=O)[O-]	REAL300017787428	0	31	-1.0	-45.40	313.41	3.37	-42.03
CO[C@@H](CNS(=O)(=O)C1=C(Br)C=CS1)C(=O)[O-]	REAL300017787429	0	26	-1.0	-47.73	276.86	1.37	-46.36
CO[C@@H](C[N-]S(=O)(=O)C1=C(Br)C=CS1)C(=O)[O-]	REAL300017787429	1	25	-2.0	-114.31	278.78	1.15	-113.16
CO[C@@H](CNS(=O)(=O)C1=CC=CC2=C1COC2=O)C(=O)[O-]	REAL300017787430	0	33	-1.0	-50.16	306.54	2.31	-47.85
CO[C@@H](CNS(=O)(=O)C1=C(C)C=CC2=NC=CC=C21)C(=O)[O-]	REAL300017787431	0	37	-1.0	-50.81	314.66	3.14	-47.67
CO[C@@H](CNS(=O)(=O)CC1=CC=C(Cl)N=C1)C(=O)[O-]	REAL300017787432	0	31	-1.0	-50.56	304.18	1.31	-49.25
CO[C@@H](CNS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2)C(=O)[O-]	REAL300017787433	0	37	-1.0	-54.25	326.76	0.89	-53.36
CO[C@@H](CNS(=O)(=O)C1=CC(Br)=CN=C1Cl)C(=O)[O-]	REAL300017787434	0	28	-1.0	-47.95	286.92	0.73	-47.22
CO[C@@H](C[N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl)C(=O)[O-]	REAL300017787434	1	27	-2.0	-107.90	295.87	0.89	-107.01
CO[C@@H](CNS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F)C(=O)[O-]	REAL300017787435	0	31	-1.0	-49.93	295.20	2.37	-47.56
CO[C@@H](CNS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017787436	0	31	-1.0	-48.22	313.13	3.07	-45.15
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787437	0	38	-1.0	-53.84	348.57	0.45	-53.39
CCN1C=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017787438	0	34	-1.0	-53.16	318.83	2.84	-50.32
CCN1C=C(S(=O)(=O)[N-]C[C@H](OC)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017787438	1	33	-2.0	-121.17	316.79	2.46	-118.71
CO[C@@H](CNS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787439	0	31	-1.0	-52.87	301.67	3.28	-49.59
CO[C@@H](C[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787439	1	30	-2.0	-124.23	299.81	2.98	-121.25
CO[C@@H](CNS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017787440	0	31	-1.0	-45.33	303.11	2.68	-42.65
CO[C@@H](CNS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1)C(=O)[O-]	REAL300017787441	0	36	-1.0	-48.92	339.62	2.64	-46.28
CO[C@@H](CNS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787442	0	31	-1.0	-49.86	307.23	4.06	-45.80
CO[C@@H](C[N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787442	1	30	-2.0	-122.01	306.08	3.79	-118.22
CO[C@@H](CNS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017787443	0	43	-1.0	-49.38	379.97	5.23	-44.15
CO[C@@H](CNS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F)C(=O)[O-]	REAL300017787444	0	37	-1.0	-54.82	340.50	-1.59	-56.41
CO[C@@H](CNS(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F)C(=O)[O-]	REAL300017787444	1	36	-2.0	-104.08	337.21	-1.49	-105.57
CCC(=O)C1=CC=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787445	0	37	-1.0	-53.14	331.57	3.21	-49.93
CCOC(=O)N1CCN(S(=O)(=O)NC[C@H](OC)C(=O)[O-])CC1	REAL300017787446	0	42	-1.0	-48.95	354.10	0.70	-48.25
COC1=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C2=CC=C(Cl)N=C2C=C1	REAL300017787447	0	38	-1.0	-51.07	347.55	3.18	-47.89
CO[C@@H](CNS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017787448	0	39	-1.0	-53.29	354.70	3.52	-49.77
CO[C@@H](CNS(=O)(=O)N(CCC(C)C)CCC(C)C)C(=O)[O-]	REAL300017787449	0	51	-1.0	-47.68	403.12	4.79	-42.89
COC(=O)C1=CC=C(Br)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787450	0	35	-1.0	-52.09	339.90	3.37	-48.72
CO[C@@H](CNS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017787451	0	37	-1.0	-56.45	342.05	-1.35	-57.80
CO[C@@H](CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCCC2)=C1)C(=O)[O-]	REAL300017787452	0	44	-1.0	-52.73	390.64	1.09	-51.64
CO[C@@H](CNS(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017787453	0	35	-1.0	-55.25	333.80	-0.50	-55.75
COC(=O)C1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CC=C1Br	REAL300017787454	0	35	-1.0	-47.53	339.77	3.08	-44.45
CCOC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C2=CC=CC=C12	REAL300017787455	0	42	-1.0	-51.30	359.89	4.59	-46.71
CCOC1=CC=C(C)C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787456	0	39	-1.0	-51.29	332.51	3.37	-47.92
CO[C@@H](CNS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1)C(=O)[O-]	REAL300017787457	0	34	-1.0	-55.97	317.00	2.13	-53.84
CO[C@@H](CNS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017787458	0	36	-1.0	-52.84	329.27	3.07	-49.77
CO[C@@H](CNS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017787459	0	31	-1.0	-52.27	313.10	3.08	-49.19
CO[C@@H](CNS(=O)(=O)C1=CC=CC(F)=C1C#N)C(=O)[O-]	REAL300017787460	0	30	-1.0	-62.22	280.16	1.74	-60.48
CCOCCOC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787461	0	43	-1.0	-49.96	375.53	2.42	-47.54
CCCCCOC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787462	0	45	-1.0	-47.94	384.55	4.54	-43.40
CO[C@@H](CNS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787463	0	31	-1.0	-58.10	298.59	3.85	-54.25
CO[C@@H](C[N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787463	1	30	-2.0	-128.96	296.31	3.82	-125.14
COC(=O)C1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CC=C1F	REAL300017787464	0	35	-1.0	-48.82	328.04	2.63	-46.19
COC(=O)C1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C(Cl)C=C1Cl	REAL300017787465	0	35	-1.0	-46.77	337.45	3.04	-43.73
COC(=O)C1=CC=C(OC)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787466	0	39	-1.0	-51.54	343.90	2.43	-49.11
COC(=O)CC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])S1	REAL300017787467	0	35	-1.0	-53.48	338.09	2.56	-50.92
COC(=O)C1=CSC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787468	0	32	-1.0	-48.64	316.54	1.61	-47.03
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787469	0	41	-1.0	-54.62	355.12	4.03	-50.59
COC(=O)C1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CC=C1Cl	REAL300017787470	0	35	-1.0	-47.75	336.03	3.00	-44.75
COC(=O)C1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CC=C1C	REAL300017787471	0	38	-1.0	-50.73	339.53	3.14	-47.59
COC(=O)C1=CC=C(F)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787472	0	35	-1.0	-51.96	321.71	2.35	-49.61
CO[C@@H](CNS(=O)(=O)C1=CC=CC2=C1CCCC2)C(=O)[O-]	REAL300017787473	0	39	-1.0	-49.49	324.38	4.64	-44.85
CO[C@@H](CNS(=O)(=O)CC1=CC=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017787474	0	35	-1.0	-50.39	317.17	3.77	-46.62
CO[C@@H](CNS(=O)(=O)C1=CN=CC(Br)=C1)C(=O)[O-]	REAL300017787475	0	28	-1.0	-46.48	285.04	0.75	-45.73
CO[C@@H](CNS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1)C(=O)[O-]	REAL300017787476	0	33	-1.0	-47.77	325.09	3.42	-44.35
CO[C@@H](CNS(=O)(=O)C1=CC=C2COCC2=C1)C(=O)[O-]	REAL300017787477	0	34	-1.0	-48.36	304.69	1.25	-47.11
CO[C@@H](CNS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1)C(=O)[O-]	REAL300017787478	0	34	-1.0	-50.80	319.16	-2.59	-53.39
CO[C@@H](CNS(=O)(=O)C1=CC=C2N=C(C(C)(C)C)SC2=C1)C(=O)[O-]	REAL300017787479	0	43	-1.0	-49.55	381.48	3.89	-45.66
COC(=O)CC1(CS(=O)(=O)NC[C@H](OC)C(=O)[O-])CC1	REAL300017787480	0	38	-1.0	-50.70	333.64	2.48	-48.22
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787481	0	34	-1.0	-49.71	325.62	2.09	-47.62
CO[C@@H](CNS(=O)(=O)C1=CC(C)=C(F)C=C1F)C(=O)[O-]	REAL300017787482	0	32	-1.0	-49.33	293.73	2.40	-46.93
COC1=CC(C)=C(Br)C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787483	0	36	-1.0	-48.15	328.70	2.96	-45.19
CO[C@@H](CNS(=O)(=O)C1=CC=C2C(=C1)C=NN2C(C)C)C(=O)[O-]	REAL300017787484	0	41	-1.0	-50.45	359.43	3.48	-46.97
CCCCCCN1C=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C(=O)NC1=O	REAL300017787485	0	47	-1.0	-61.39	399.62	2.54	-58.85
CCCCCCN1C=C(S(=O)(=O)[N-]C[C@H](OC)C(=O)[O-])C(=O)NC1=O	REAL300017787485	1	46	-2.0	-117.89	402.46	2.34	-115.55
CO[C@@H](CNS(=O)(=O)C1=CC=C(N2C=C(C)C=N2)C(F)=C1)C(=O)[O-]	REAL300017787486	0	39	-1.0	-50.04	352.31	3.82	-46.22
COC(=O)C1=CC(OC)=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])S1	REAL300017787487	0	36	-1.0	-50.47	342.28	0.89	-49.58
CCS(=O)(=O)NCCS(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787488	0	36	-1.0	-55.48	332.34	-3.30	-58.78
CO[C@@H](CNS(=O)(=O)C1=CC(F)=C(C)C=C1F)C(=O)[O-]	REAL300017787489	0	32	-1.0	-48.81	293.69	2.41	-46.40
CO[C@@H](CNS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1Cl)C(=O)[O-]	REAL300017787490	0	34	-1.0	-46.93	314.66	3.19	-43.74
CO[C@@H](CNS(=O)(=O)C1=CC=C(Br)O1)C(=O)[O-]	REAL300017787491	0	26	-1.0	-49.10	272.87	0.67	-48.43
CO[C@@H](C[N-]S(=O)(=O)C1=CC=C(Br)O1)C(=O)[O-]	REAL300017787491	1	25	-2.0	-109.44	270.85	0.29	-109.15
CO[C@@H](CNS(=O)(=O)C1=C(C)C2=CC(F)=CC=C2O1)C(=O)[O-]	REAL300017787492	0	35	-1.0	-50.59	322.46	3.23	-47.36
CO[C@@H](CNS(=O)(=O)C1=C(Cl)SC(Br)=C1)C(=O)[O-]	REAL300017787493	0	26	-1.0	-44.78	285.59	1.77	-43.01
CO[C@@H](C[N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1)C(=O)[O-]	REAL300017787493	1	25	-2.0	-108.18	293.73	1.82	-106.36
CO[C@@H](CNS(=O)(=O)C1=CC2=CC(F)=CC=C2S1)C(=O)[O-]	REAL300017787494	0	32	-1.0	-48.62	314.04	3.45	-45.17
CO[C@@H](CNS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1)C(=O)[O-]	REAL300017787495	0	32	-1.0	-48.52	324.35	3.89	-44.63
CO[C@@H](CNS(=O)(=O)C1=C(C)SC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017787496	0	35	-1.0	-46.28	330.43	4.64	-41.64
CO[C@@H](CNS(=O)(=O)C1=CSC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017787497	0	32	-1.0	-51.64	311.51	3.35	-48.29
CO[C@@H](CNS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21)C(=O)[O-]	REAL300017787498	0	35	-1.0	-51.60	315.16	4.76	-46.84
CO[C@@H](CNS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017787499	0	35	-1.0	-51.67	326.18	4.81	-46.86
CO[C@@H](CNS(=O)(=O)C1=CN(C)C(C(=O)NCC(F)(F)F)=C1)C(=O)[O-]	REAL300017787500	0	40	-1.0	-50.23	373.18	0.90	-49.33
CCOC(=O)C1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CN1C	REAL300017787501	0	39	-1.0	-50.73	351.52	2.97	-47.76
CCOC(=O)C1CC2=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CC=C2O1	REAL300017787502	0	43	-1.0	-50.63	381.98	4.17	-46.46
CO[C@@H](CNS(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1)C(=O)[O-]	REAL300017787503	0	35	-1.0	-52.07	333.80	-0.50	-52.57
CO[C@@H](CNS(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O)C(=O)[O-]	REAL300017787504	0	38	-1.0	-57.34	357.88	1.89	-55.45
CO[C@@H](CNS(=O)(=O)C1=CC=C(OCC2=NC=NN2C)C=C1)C(=O)[O-]	REAL300017787505	0	42	-1.0	-53.97	375.26	3.48	-50.49
CO[C@@H](CNS(=O)(=O)C1=C(C)C2=C(F)C=CC=C2S1)C(=O)[O-]	REAL300017787506	0	35	-1.0	-50.35	324.33	3.83	-46.52
CO[C@@H](CNS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1)C(=O)[O-]	REAL300017787507	0	40	-1.0	-55.08	368.71	-0.98	-56.06
CO[C@@H](C[N-]S(=O)(=O)C1=C(F)C=C(C#N)C=C1F)C(=O)[O-]	REAL300017787508	0	29	-2.0	-113.55	295.76	2.25	-111.30
CO[C@@H](CNS(=O)(=O)C1=C(F)C=C(C#N)C=C1F)C(=O)[O-]	REAL300017787508	1	30	-1.0	-48.81	298.01	2.63	-46.18
CO[C@@H](CNS(=O)(=O)C1=CC=C(C)C(N(C)C)=C1)C(=O)[O-]	REAL300017787509	0	40	-1.0	-49.20	343.33	2.61	-46.59
CO[C@@H](CNS(=O)(=O)C1=CC([N+](=O)[O-])=C(Cl)C=C1C)C(=O)[O-]	REAL300017787510	0	34	-1.0	-50.83	323.87	3.88	-46.95
CO[C@@H](CNS(=O)(=O)C1=CC=C(SC)C(Cl)=C1)C(=O)[O-]	REAL300017787511	0	33	-1.0	-47.13	323.91	3.43	-43.70
CO[C@@H](CNS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N)C(=O)[O-]	REAL300017787512	0	32	-1.0	-69.37	298.80	2.11	-67.26
CO[C@@H](CNS(=O)(=O)CCC(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017787513	0	41	-1.0	-52.38	369.79	4.45	-47.93
CO[C@@H](CNS(=O)(=O)C1=CC(N(C)C)=CC=C1Br)C(=O)[O-]	REAL300017787514	0	37	-1.0	-49.69	337.66	3.12	-46.57
CO[C@@H](CNS(=O)(=O)C1=CN2N=C(C)C(Cl)=C2N=C1)C(=O)[O-]	REAL300017787515	0	34	-1.0	-49.65	328.05	1.80	-47.85
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787516	0	35	-1.0	-49.62	329.60	3.97	-45.65
CCC1=NN(C)C(CC)=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787517	0	41	-1.0	-48.10	342.32	2.42	-45.68
CCC1=NOC2=NC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C12	REAL300017787518	0	36	-1.0	-48.23	329.73	-0.34	-48.57
CO[C@@H](CNS(=O)(=O)C1=CC(C)=C(F)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017787519	0	34	-1.0	-51.92	321.75	3.28	-48.64
CO[C@@H](CNS(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1)C(=O)[O-]	REAL300017787520	0	35	-1.0	-48.58	335.91	4.83	-43.75
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787521	0	35	-1.0	-49.61	319.28	3.53	-46.08
CO[C@@H](CNS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12)C(=O)[O-]	REAL300017787522	0	32	-1.0	-65.25	305.93	1.81	-63.44
CO[C@@H](CNS(=O)(=O)CC1=CC=C(Cl)C=C1Br)C(=O)[O-]	REAL300017787523	0	32	-1.0	-49.65	325.91	3.73	-45.92
CCS(=O)(=O)[N-]C1=CC(OC)=CC=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787524	0	43	-2.0	-111.69	380.09	-0.74	-112.43
CCS(=O)(=O)NC1=CC(OC)=CC=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787524	1	44	-1.0	-50.82	387.58	-0.84	-51.66
CO[C@@H](CNS(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O)C(=O)[O-]	REAL300017787525	0	37	-1.0	-62.75	340.90	0.08	-62.67
CO[C@@H](CNS(=O)(=O)C1=CN=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017787526	0	28	-1.0	-45.36	282.68	0.65	-44.71
CO[C@@H](C[N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017787526	1	27	-2.0	-105.36	291.91	0.77	-104.59
COC(=O)C1CCCCC1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787527	0	41	-1.0	-52.26	334.80	3.44	-48.82
COC(=O)C1(C2=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C2)CC1	REAL300017787528	0	42	-1.0	-52.03	367.05	4.58	-47.45
CO[C@@H](CNS(=O)(=O)C1=CN2CCCCC2=N1)C(=O)[O-]	REAL300017787529	0	36	-1.0	-58.12	314.27	1.97	-56.15
CO[C@@H](CNS(=O)(=O)CC1=CC=C(Cl)C=C1C#N)C(=O)[O-]	REAL300017787530	0	33	-1.0	-56.11	327.58	3.41	-52.70
CO[C@@H](CNS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1)C(=O)[O-]	REAL300017787531	0	35	-1.0	-47.25	337.32	0.04	-47.21
COC1=CC(Br)=C(F)C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787532	0	33	-1.0	-45.54	316.22	2.45	-43.09
CO[C@@H](CNS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1)C(=O)[O-]	REAL300017787533	0	38	-1.0	-56.25	335.11	5.72	-50.53
CCC1=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C(C(=O)OC)O1	REAL300017787534	0	38	-1.0	-51.16	347.57	2.29	-48.87
CO[C@@H](CNS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1)C(=O)[O-]	REAL300017787535	0	46	-1.0	-59.98	382.91	3.70	-56.28
COC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C(C)=C1F	REAL300017787536	0	36	-1.0	-48.86	317.88	2.20	-46.66
CO[C@@H](CNS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1)C(=O)[O-]	REAL300017787537	0	49	-1.0	-57.31	392.82	3.70	-53.61
CO[C@@H](CNS(=O)(=O)C1CN(C(=O)C2CCCC2)C1)C(=O)[O-]	REAL300017787538	0	43	-1.0	-53.24	362.10	2.21	-51.03
CO[C@@H](CNS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1)C(=O)[O-]	REAL300017787539	0	40	-1.0	-54.93	367.26	2.74	-52.19
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787540	0	37	-1.0	-48.71	340.96	4.12	-44.59
CO[C@@H](CNS(=O)(=O)CC1(C#N)CCCCC1)C(=O)[O-]	REAL300017787541	0	39	-1.0	-52.98	323.72	2.85	-50.13
CO[C@@H](CNS(=O)(=O)C1=CC2=CC=CC=C2OCC1)C(=O)[O-]	REAL300017787542	0	38	-1.0	-50.17	329.83	3.41	-46.76
CO[C@@H](CNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCOC1)C(=O)[O-]	REAL300017787543	0	44	-1.0	-52.28	383.74	3.34	-48.94
CO[C@@H](CNS(=O)(=O)C1=CN(CC(F)F)N=C1)C(=O)[O-]	REAL300017787544	0	32	-1.0	-51.87	307.78	0.81	-51.06
COC1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CC=C1F	REAL300017787545	0	33	-1.0	-47.61	304.43	1.33	-46.28
COCCOC1=CC=C(F)C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787546	0	40	-1.0	-50.31	346.27	1.97	-48.34
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787547	0	43	-1.0	-48.89	371.27	2.97	-45.92
CO[C@@H](CNS(=O)(=O)C1=CC=CC=C1C(C)C)C(=O)[O-]	REAL300017787548	0	38	-1.0	-49.51	322.40	4.04	-45.47
CO[C@@H](CNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1)C(=O)[O-]	REAL300017787549	0	43	-1.0	-50.50	375.64	5.34	-45.16
CO[C@@H](CNS(=O)(=O)C1=CC(Cl)=C(Br)C=C1F)C(=O)[O-]	REAL300017787550	0	29	-1.0	-46.36	303.09	2.78	-43.58
CO[C@@H](C[N-]S(=O)(=O)C1=CC(Cl)=C(Br)C=C1F)C(=O)[O-]	REAL300017787550	1	28	-2.0	-109.35	308.09	2.71	-106.64
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CC=C2O1	REAL300017787551	0	44	-1.0	-49.98	392.19	4.62	-45.36
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787552	0	41	-1.0	-54.78	359.99	4.43	-50.35
CO[C@@H](CNS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C(=O)[O-]	REAL300017787553	0	29	-1.0	-50.28	292.36	2.54	-47.74
CO[C@@H](C[N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C(=O)[O-]	REAL300017787553	1	28	-2.0	-108.44	301.63	2.71	-105.73
CO[C@@H](CNS(=O)(=O)C1=CC(C)=C(Cl)S1)C(=O)[O-]	REAL300017787554	0	29	-1.0	-47.13	297.47	2.16	-44.97
COC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C(F)=C1	REAL300017787555	0	33	-1.0	-52.97	296.46	1.00	-51.97
CO[C@@H](CNS(=O)(=O)C1=C(C)C=CC(C)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787556	0	37	-1.0	-61.24	323.38	4.89	-56.35
CO[C@@H](CNS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1)C(=O)[O-]	REAL300017787557	0	35	-1.0	-49.78	329.68	3.74	-46.04
CO[C@@H](CNS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C([N+](=O)[O-])=C1C)C(=O)[O-]	REAL300017787558	0	39	-1.0	-45.98	354.50	4.90	-41.08
COC(=O)NC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787559	0	37	-1.0	-50.58	335.66	0.16	-50.42
CO[C@@H](CNS(=O)(=O)C1=CC=CC(N(C)C)=C1)C(=O)[O-]	REAL300017787560	0	37	-1.0	-49.83	320.24	2.35	-47.48
CO[C@@H](CNS(=O)(=O)C1=CC2=CC=CC=C2OC1)C(=O)[O-]	REAL300017787561	0	35	-1.0	-49.36	314.44	2.47	-46.89
CO[C@@H](CNS(=O)(=O)C1=CC=CC(C(F)F)=C1)C(=O)[O-]	REAL300017787563	0	32	-1.0	-48.92	300.67	2.81	-46.11
CO[C@@H](CNS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017787564	0	32	-1.0	-45.28	324.17	3.47	-41.81
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C(=O)[O-]	REAL300017787565	0	32	-1.0	-49.52	305.72	2.70	-46.82
CO[C@@H](CNS(=O)(=O)C1=CC(C)=CC(Br)=C1)C(=O)[O-]	REAL300017787566	0	32	-1.0	-48.59	311.41	3.23	-45.36
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787567	0	40	-1.0	-51.75	348.72	1.13	-50.62
CO[C@@H](CNS(=O)(=O)C1=CC=CC=C1SC)C(=O)[O-]	REAL300017787568	0	33	-1.0	-51.23	293.00	2.12	-49.11
CO[C@@H](CNS(=O)(=O)C1=CC=C(NC(C)=O)C(Br)=C1)C(=O)[O-]	REAL300017787569	0	36	-1.0	-53.10	342.98	1.61	-51.49
CO[C@@H](CNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C)C(=O)[O-]	REAL300017787570	0	40	-1.0	-64.51	346.60	1.96	-62.55
CO[C@@H](CNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C(=O)[O-]	REAL300017787571	0	41	-1.0	-49.94	323.26	1.08	-48.86
CO[C@@H](CNS(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1)C(=O)[O-]	REAL300017787572	0	35	-1.0	-49.55	349.17	0.08	-49.47
COC1=C(F)C=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017787573	0	35	-1.0	-46.61	332.19	2.78	-43.83
COC(=O)NC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017787574	0	39	-1.0	-50.94	358.42	1.20	-49.74
CO[C@@H](CNS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017787575	0	40	-1.0	-54.64	367.62	3.77	-50.87
COC(=O)C1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C(OC)=C1	REAL300017787576	0	39	-1.0	-50.99	343.93	2.44	-48.55
CO[C@@H](CNS(=O)(=O)C1=CC(Br)=C(F)C=C1C)C(=O)[O-]	REAL300017787577	0	32	-1.0	-47.30	311.28	3.41	-43.89
CO[C@@H](CNS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017787578	0	37	-1.0	-53.09	327.63	4.03	-49.06
CO[C@@H](CNS(=O)(=O)CC1=CC=CC2=CC=CN=C21)C(=O)[O-]	REAL300017787579	0	37	-1.0	-55.72	332.36	3.21	-52.51
CCS(=O)(=O)CCOC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787580	0	45	-1.0	-59.58	405.15	0.63	-58.95
CO[C@@H](CNS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)[O-]	REAL300017787581	0	35	-1.0	-55.46	312.44	-1.61	-57.07
CO[C@@H](CNS(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C)C(=O)[O-]	REAL300017787582	0	39	-1.0	-53.43	348.96	2.87	-50.56
CO[C@@H](CNS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)C(=O)[O-]	REAL300017787583	0	34	-1.0	-51.57	316.97	2.13	-49.44
COC1=CC(F)=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C(F)=C1	REAL300017787584	0	33	-1.0	-49.89	306.69	1.53	-48.36
COC1=CC(F)=C(S(=O)(=O)[N-]C[C@H](OC)C(=O)[O-])C(F)=C1	REAL300017787584	1	32	-2.0	-120.04	304.23	1.16	-118.88
CCOC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C(C)=C1	REAL300017787585	0	39	-1.0	-48.99	334.77	3.09	-45.90
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787586	0	37	-1.0	-57.23	345.11	-1.89	-59.12
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787587	0	38	-1.0	-53.10	340.60	3.66	-49.44
CO[C@@H](CNS(=O)(=O)C1=CC=CC=C1OC(F)F)C(=O)[O-]	REAL300017787588	0	33	-1.0	-48.86	298.99	2.05	-46.81
CO[C@@H](CNS(=O)(=O)C1=CC=C(SC)C=C1)C(=O)[O-]	REAL300017787589	0	33	-1.0	-48.11	308.90	2.98	-45.13
CCCOC(=O)C1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787590	0	41	-1.0	-48.11	366.83	4.34	-43.77
CO[C@@H](CNS(=O)(=O)C1=CC2=C(C=C1Br)OCCO2)C(=O)[O-]	REAL300017787591	0	35	-1.0	-49.53	329.40	1.86	-47.67
CCC(=O)NC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787592	0	39	-1.0	-52.76	345.14	1.65	-51.11
CO[C@@H](CNS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017787593	0	35	-1.0	-52.08	331.20	3.66	-48.42
CCN(CC1=CC=CC=C1)S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787594	0	40	-1.0	-48.91	337.54	3.77	-45.14
CO[C@@H](CNS(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017787595	0	28	-1.0	-50.79	282.39	0.56	-50.23
CO[C@@H](CNS(=O)(=O)C1=CC=CC2=C1OCCO2)C(=O)[O-]	REAL300017787596	0	35	-1.0	-50.66	303.22	1.52	-49.14
CO[C@@H](CNS(=O)(=O)C1=CC=CC2=NC=CC=C21)C(=O)[O-]	REAL300017787597	0	34	-1.0	-51.02	304.61	2.40	-48.62
CO[C@@H](CNS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1)C(=O)[O-]	REAL300017787598	0	41	-1.0	-51.70	362.43	3.94	-47.76
CO[C@@H](CNS(=O)(=O)C1=CC(Br)=CC=C1F)C(=O)[O-]	REAL300017787599	0	29	-1.0	-48.77	288.06	2.32	-46.45
CO[C@@H](CNS(=O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017787600	0	35	-1.0	-50.10	322.91	3.47	-46.63
CO[C@@H](CNS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300017787601	0	35	-1.0	-52.93	341.55	2.69	-50.24
CO[C@@H](CNS(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C)C(=O)[O-]	REAL300017787602	0	37	-1.0	-51.61	334.80	1.67	-49.94
CO[C@@H](CNS(=O)(=O)CC1=CC=C(Br)C=C1F)C(=O)[O-]	REAL300017787603	0	32	-1.0	-51.60	319.08	3.33	-48.27
CO[C@@H](CNS(=O)(=O)C1=CN=C2ON=C(C)C2=C1)C(=O)[O-]	REAL300017787604	0	33	-1.0	-48.74	308.24	-1.08	-49.82
CO[C@@H](CNS(=O)(=O)C1=CC=C(CCCCl)C=C1)C(=O)[O-]	REAL300017787605	0	38	-1.0	-49.99	350.24	4.80	-45.19
COCC1=CC=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787606	0	36	-1.0	-49.48	323.55	1.66	-47.82
CO[C@@H](CNS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017787607	0	31	-1.0	-49.22	313.18	3.36	-45.86
COC(=O)C1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C(C(=O)OC)S1	REAL300017787608	0	38	-1.0	-52.77	363.93	3.18	-49.59
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787609	0	35	-1.0	-51.62	318.93	3.51	-48.11
CO[C@@H](CNS(=O)(=O)CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017787610	0	32	-1.0	-50.01	306.05	3.11	-46.90
CO[C@@H](CNS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1)C(=O)[O-]	REAL300017787611	0	41	-1.0	-64.48	365.31	0.47	-64.01
CO[C@@H](CNS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL300017787612	0	36	-1.0	-49.19	338.25	2.46	-46.73
CO[C@@H](CNS(=O)(=O)C1=CC(Br)=CC=C1Cl)C(=O)[O-]	REAL300017787613	0	29	-1.0	-47.37	291.45	2.63	-44.74
COC1=CC(OC)=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1Br	REAL300017787614	0	37	-1.0	-48.12	338.87	1.75	-46.37
CO[C@@H](CNS(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C)C(=O)[O-]	REAL300017787615	0	37	-1.0	-51.13	337.84	-0.57	-51.70
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C)C(=O)[O-]	REAL300017787616	0	34	-2.0	-103.83	316.95	3.46	-100.37
CO[C@@H](CNS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787617	0	31	-2.0	-110.10	313.42	3.00	-107.10
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017787618	0	38	-2.0	-96.10	353.41	1.09	-95.01
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787619	0	39	-2.0	-99.45	349.03	3.62	-95.83
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787620	0	38	-2.0	-100.89	339.87	3.11	-97.78
COC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1CC(=O)[O-]	REAL300017787621	0	38	-2.0	-105.37	347.64	2.64	-102.73
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017787622	0	37	-2.0	-111.62	327.75	3.95	-107.67
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C)C(=O)[O-]	REAL300017787623	0	35	-2.0	-112.67	321.46	1.37	-111.30
COC1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017787624	0	39	-2.0	-114.71	355.27	2.31	-112.40
CO[C@@H](CNS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1)C(=O)[O-]	REAL300017787625	0	42	-2.0	-94.59	374.01	3.58	-91.01
CCOC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1C(=O)[O-]	REAL300017787626	0	38	-2.0	-106.17	346.31	3.49	-102.68
CO[C@@H](CNS(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787627	0	28	-2.0	-93.37	295.01	1.80	-91.57
CO[C@@H](CNS(=O)(=O)C1=CSC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787628	0	28	-2.0	-109.56	288.82	1.54	-108.02
CO[C@@H](CNS(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787629	0	31	-2.0	-106.81	301.91	1.61	-105.20
CO[C@@H](CNS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787630	0	37	-2.0	-105.48	339.35	2.29	-103.19
CO[C@@H](CNS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017787631	0	41	-2.0	-98.27	376.91	3.76	-94.51
CO[C@@H](CNS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017787632	0	35	-2.0	-97.19	344.27	3.34	-93.85
CO[C@@H](CNS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017787633	0	41	-2.0	-97.50	386.72	4.25	-93.25
CO[C@@H](CNS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017787634	0	38	-2.0	-98.64	348.10	3.49	-95.15
CO[C@@H](CNS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017787635	0	44	-2.0	-98.31	390.54	4.42	-93.89
CO[C@@H](CNS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787636	0	31	-2.0	-104.49	324.63	3.35	-101.14
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C(=O)[O-]	REAL300017787637	0	31	-2.0	-92.06	313.95	3.03	-89.03
CO[C@@H](CNS(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017787638	0	28	-2.0	-96.35	305.47	2.05	-94.30
CO[C@@H](CNS(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017787639	0	37	-2.0	-104.63	330.35	4.04	-100.59
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C)C(=O)[O-]	REAL300017787640	0	34	-2.0	-100.78	311.81	3.42	-97.36
CO[C@@H](CNS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787641	0	31	-2.0	-95.32	318.24	3.11	-92.21
CO[C@@H](CNS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787642	0	31	-2.0	-95.04	303.36	2.57	-92.47
CO[C@@H](CNS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017787643	0	34	-2.0	-95.62	327.64	3.87	-91.75
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017787644	0	31	-2.0	-97.87	298.74	2.56	-95.31
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017787645	0	31	-2.0	-102.02	301.71	2.55	-99.47
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C)C(=O)[O-]	REAL300017787646	0	34	-2.0	-104.83	325.65	3.84	-100.99
CO[C@@H](CNS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787647	0	31	-2.0	-106.89	317.66	3.03	-103.86
CO[C@@H](CNS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787648	0	31	-2.0	-103.87	315.31	2.94	-100.93
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F)C(=O)[O-]	REAL300017787649	0	34	-2.0	-96.82	315.62	2.89	-93.93
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Br)C(=O)[O-]	REAL300017787650	0	34	-2.0	-104.52	331.72	3.84	-100.68
CCOC(=O)C1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CC=C1F	REAL300017787651	0	38	-1.0	-50.97	349.92	3.56	-47.41
CO[C@@H](CNS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C(=O)[O-]	REAL300017787652	0	37	-1.0	-51.76	330.58	2.61	-49.15
CO[C@@H](CNS(=O)(=O)C1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017787653	0	29	-1.0	-47.63	276.56	2.07	-45.56
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787654	0	48	-1.0	-62.44	398.89	5.39	-57.05
CO[C@@H](CNS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017787655	0	32	-1.0	-50.80	319.52	3.56	-47.24
CO[C@@H](CNS(=O)(=O)C1=CC=C(C#N)C=C1Cl)C(=O)[O-]	REAL300017787656	0	30	-1.0	-49.85	291.08	2.39	-47.46
CO[C@@H](CNS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1F)C(=O)[O-]	REAL300017787657	0	36	-1.0	-56.30	337.72	1.25	-55.05
CO[C@@H](CNS(=O)(=O)C1=CC=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017787658	0	37	-1.0	-49.21	325.56	2.56	-46.65
COC1=CC(Cl)=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1Cl	REAL300017787659	0	33	-1.0	-47.38	315.86	1.86	-45.52
CCC1=CC=CC(CC)=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787660	0	41	-1.0	-47.83	325.81	5.15	-42.68
CO[C@@H](CNS(=O)(=O)C1=CC(C)=CC(S(C)(=O)=O)=C1C)C(=O)[O-]	REAL300017787661	0	41	-1.0	-52.95	356.19	0.94	-52.01
COC(=O)C1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CS1	REAL300017787662	0	32	-1.0	-48.87	315.76	1.61	-47.26
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787663	0	38	-1.0	-51.72	351.79	4.46	-47.26
CO[C@@H](CNS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300017787664	0	40	-1.0	-49.11	374.14	5.31	-43.80
CO[C@@H](CNS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300017787665	0	35	-1.0	-49.86	334.91	2.61	-47.25
CO[C@@H](CNS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300017787666	0	35	-1.0	-52.67	351.87	3.14	-49.53
COC(=O)C1=CC=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1C	REAL300017787667	0	38	-1.0	-50.46	333.25	3.29	-47.17
CO[C@@H](CNS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017787668	0	31	-1.0	-44.88	318.00	3.24	-41.64
COC1=C(F)C=C(Br)C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787669	0	33	-1.0	-46.08	324.37	2.58	-43.50
CO[C@@H](CNS(=O)(=O)C1=C(C)N(C(C)C)N=C1C)C(=O)[O-]	REAL300017787670	0	41	-1.0	-48.22	347.66	2.55	-45.67
CCOC(=O)N1CCC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])CC1	REAL300017787671	0	43	-1.0	-48.96	362.63	1.84	-47.12
CO[C@@H](CNS(=O)(=O)C1=CC=C(C2=COC(C)=N2)C=C1)C(=O)[O-]	REAL300017787672	0	38	-1.0	-51.89	345.09	1.01	-50.88
CO[C@@H](CNS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017787673	0	28	-1.0	-45.22	295.80	1.03	-44.19
CO[C@@H](CNS(=O)(=O)C1=CC=C2OCOC2=C1)C(=O)[O-]	REAL300017787674	0	32	-1.0	-48.46	294.53	0.60	-47.86
CO[C@@H](CNS(=O)(=O)C1=CC=C2OCCCC2=C1)C(=O)[O-]	REAL300017787675	0	37	-1.0	-49.19	322.18	2.57	-46.62
COC1=CC=C(Cl)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787676	0	33	-1.0	-50.44	299.64	1.30	-49.14
COC(=O)C1=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C2=CC=CC=C2S1	REAL300017787677	0	38	-1.0	-52.41	348.54	4.95	-47.46
COC(=O)CC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787678	0	38	-1.0	-53.37	345.65	3.40	-49.97
CO[C@@H](CNS(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1)C(=O)[O-]	REAL300017787679	0	39	-1.0	-50.13	350.46	3.73	-46.40
CO[C@@H](CNS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017787680	0	47	-1.0	-53.77	408.99	4.08	-49.69
CO[C@@H](CNS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017787681	0	47	-1.0	-58.03	402.37	3.76	-54.27
CO[C@@H](CNS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017787682	0	44	-1.0	-51.99	392.07	3.18	-48.81
CO[C@@H](CNS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1)C(=O)[O-]	REAL300017787683	0	31	-1.0	-46.33	306.62	2.28	-44.05
CO[C@@H](CNS(=O)(=O)C1=CC=C2CCN(C(C)=O)C2=C1)C(=O)[O-]	REAL300017787684	0	40	-1.0	-59.62	349.23	3.07	-56.55
CO[C@@H](CNS(=O)(=O)C1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017787685	0	29	-1.0	-47.58	299.77	3.13	-44.45
CO[C@@H](CNS(=O)(=O)C1=CC=C(Cl)C(Br)=C1)C(=O)[O-]	REAL300017787686	0	29	-1.0	-45.08	304.84	3.03	-42.05
COC1=CC(C)=CC(C)=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787687	0	39	-1.0	-52.02	332.28	3.71	-48.31
COC(=O)C1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1F	REAL300017787688	0	35	-1.0	-48.72	328.02	2.64	-46.08
COC1=CC=C(Cl)C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787689	0	33	-1.0	-48.03	305.96	2.30	-45.73
COC1=CC=C(C)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787690	0	36	-1.0	-51.82	312.88	2.16	-49.66
CO[C@@H](CNS(=O)(=O)C1=CC=C(C#N)C(Br)=C1)C(=O)[O-]	REAL300017787691	0	30	-1.0	-46.22	309.21	2.85	-43.37
COC1=CC(C)=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1Cl	REAL300017787692	0	36	-1.0	-50.38	328.90	2.71	-47.67
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])S1	REAL300017787693	0	35	-1.0	-46.20	342.63	2.60	-43.60
CO[C@@H](CNS(=O)(=O)C1=CC=C(NC(C)=O)C(F)=C1)C(=O)[O-]	REAL300017787694	0	36	-1.0	-53.11	329.88	0.98	-52.13
COC1=CC(Cl)=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1OC	REAL300017787695	0	37	-1.0	-49.82	329.05	1.21	-48.61
CO[C@@H](CNS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1)C(=O)[O-]	REAL300017787696	0	33	-1.0	-49.14	314.18	1.60	-47.54
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1)C(=O)[O-]	REAL300017787697	0	32	-1.0	-48.14	313.04	3.01	-45.13
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1C	REAL300017787698	0	40	-1.0	-53.99	360.35	-1.09	-55.08
CCOC(=O)C1=CC2=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CC=C2S1	REAL300017787699	0	41	-1.0	-49.03	383.34	5.00	-44.03
COC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C(Br)=C1	REAL300017787700	0	33	-1.0	-48.15	314.65	1.99	-46.16
CO[C@@H](CNS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1)C(=O)[O-]	REAL300017787701	0	34	-1.0	-59.00	325.50	-2.43	-61.43
CO[C@@H](CNS(=O)(=O)C1=CC2=C(C=C1C)OCO2)C(=O)[O-]	REAL300017787702	0	35	-1.0	-50.26	309.42	1.52	-48.74
CO[C@@H](CNS(=O)(=O)C1=CC2=CC(Br)=CC=C2OC1)C(=O)[O-]	REAL300017787703	0	35	-1.0	-47.82	335.74	3.09	-44.73
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787704	0	35	-1.0	-50.07	318.98	3.05	-47.02
CO[C@@H](CNS(=O)(=O)C1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017787705	0	29	-1.0	-48.18	287.10	2.51	-45.67
CO[C@@H](CNS(=O)(=O)C1=C(C)C=C(F)C=C1C)C(=O)[O-]	REAL300017787706	0	35	-1.0	-45.73	301.22	3.51	-42.22
CO[C@@H](CNS(=O)(=O)C1=CC(Cl)=CC=C1Br)C(=O)[O-]	REAL300017787707	0	29	-1.0	-46.95	301.69	3.22	-43.73
COC1=CC2=C(C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-])OCC(=O)N2	REAL300017787708	0	39	-1.0	-50.59	339.90	-0.99	-51.58
CO[C@@H](CNS(=O)(=O)C1=CC=CC2=NSN=C21)C(=O)[O-]	REAL300017787709	0	30	-1.0	-55.40	287.06	0.34	-55.06
CO[C@@H](CNS(=O)(=O)C1=CC=CC(Br)=C1F)C(=O)[O-]	REAL300017787710	0	29	-1.0	-53.39	287.41	2.31	-51.08
COC(=O)C1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1OC	REAL300017787711	0	39	-1.0	-50.36	350.78	2.67	-47.69
CO[C@@H](CNS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017787712	0	33	-1.0	-55.16	319.74	-0.77	-55.93
CCOC1=CC=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787713	0	36	-1.0	-49.00	319.84	2.17	-46.83
CO[C@@H](CNS(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2)C(=O)[O-]	REAL300017787714	0	40	-1.0	-53.17	332.20	2.98	-50.19
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1)C(=O)[O-]	REAL300017787715	0	33	-1.0	-50.62	325.38	3.14	-47.48
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017787716	0	31	-2.0	-92.76	311.22	2.94	-89.82
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787717	0	35	-2.0	-99.69	317.57	2.34	-97.35
CO[C@@H](CNS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787718	0	32	-2.0	-101.77	305.98	0.56	-101.21
CO[C@@H](CNS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017787719	0	35	-2.0	-100.83	328.62	3.81	-97.02
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017787720	0	31	-2.0	-103.28	313.35	3.27	-100.01
CO[C@@H](CNS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017787721	0	37	-2.0	-97.29	340.72	4.10	-93.19
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F)C(=O)[O-]	REAL300017787722	0	31	-2.0	-96.31	295.17	2.26	-94.05
CO[C@@H](CNS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017787723	0	34	-2.0	-98.39	319.33	3.30	-95.09
COC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1C(=O)[O-]	REAL300017787724	0	35	-2.0	-119.97	324.46	2.58	-117.39
CO[C@@H](CNS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017787725	0	35	-2.0	-98.29	328.24	2.80	-95.49
CO[C@@H](CNS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017787726	0	35	-2.0	-98.61	334.47	2.86	-95.75
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F)C(=O)[O-]	REAL300017787727	0	31	-2.0	-99.27	295.36	2.27	-97.00
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017787728	0	31	-2.0	-98.51	309.67	2.92	-95.59
CO[C@@H](CNS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017787729	0	34	-2.0	-121.18	314.75	2.89	-118.29
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017787730	0	39	-2.0	-98.41	360.91	3.92	-94.49
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017787731	0	31	-2.0	-92.59	301.69	2.32	-90.27
CO[C@@H](C[N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017787731	1	30	-3.0	-173.79	306.69	2.25	-171.54
CO[C@@H](CNS(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787732	0	37	-2.0	-102.65	334.67	3.71	-98.94
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017787733	0	33	-2.0	-92.46	325.14	3.17	-89.29
COC1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017787734	0	35	-2.0	-102.79	325.99	2.62	-100.17
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017787735	0	31	-2.0	-96.43	313.39	3.01	-93.42
CO[C@@H](CNS(=O)(=O)C1=CC(Br)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787736	0	34	-2.0	-108.11	334.80	3.66	-104.45
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=CC(Br)=C1C)C(=O)[O-]	REAL300017787737	0	34	-2.0	-105.11	329.67	3.93	-101.18
CO[C@@H](CNS(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787738	0	34	-2.0	-114.63	322.01	3.16	-111.47
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F)C(=O)[O-]	REAL300017787739	0	34	-2.0	-96.26	311.45	2.80	-93.46
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl)C(=O)[O-]	REAL300017787740	0	34	-2.0	-96.13	317.40	3.13	-93.00
CO[C@@H](CNS(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787741	0	34	-2.0	-111.81	328.39	3.48	-108.33
CO[C@@H](CNS(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017787742	0	34	-2.0	-95.48	323.08	3.77	-91.71
COC1=CC(Cl)=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1C(=O)[O-]	REAL300017787743	0	35	-2.0	-100.43	326.02	2.63	-97.80
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F)C(=O)[O-]	REAL300017787744	0	35	-2.0	-98.53	334.09	2.84	-95.69
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787745	0	33	-2.0	-93.41	314.31	4.00	-89.41
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017787746	0	28	-2.0	-101.39	289.44	1.64	-99.75
CO[C@@H](CNS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017787747	0	34	-2.0	-99.09	319.12	3.28	-95.81
CO[C@@H](CNS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787748	0	33	-2.0	-119.48	323.75	3.60	-115.88
CO[C@@H](CNS(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C)C(=O)[O-]	REAL300017787749	0	43	-2.0	-117.31	354.36	5.02	-112.29
CO[C@@H](CNS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787750	0	33	-2.0	-106.57	320.51	4.36	-102.21
CO[C@@H](CNS(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787751	0	40	-2.0	-110.01	347.08	4.26	-105.75
CO[C@@H](CNS(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787752	0	34	-2.0	-107.89	330.69	3.57	-104.32
CO[C@@H](CNS(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787753	0	34	-2.0	-106.73	321.89	3.18	-103.55
CO[C@@H](CNS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787754	0	37	-2.0	-105.41	337.98	4.62	-100.79
CO[C@@H](CNS(=O)(=O)C1=CC=CC(Cl)=C1C#N)C(=O)[O-]	REAL300017787755	0	30	-1.0	-60.61	289.66	2.11	-58.50
COC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1C(=O)N(C)C	REAL300017787756	0	43	-1.0	-52.64	370.55	1.71	-50.93
CO[C@@H](CNS(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017787757	0	37	-1.0	-47.61	342.49	3.07	-44.54
CO[C@@H](CNS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017787758	0	34	-1.0	-47.38	312.71	3.13	-44.25
CCOC(=O)C1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017787759	0	43	-1.0	-49.19	383.41	4.56	-44.63
CO[C@@H](CNS(=O)(=O)C1=CC(C)=CC=C1Br)C(=O)[O-]	REAL300017787760	0	32	-1.0	-48.60	306.59	3.37	-45.23
COC(=O)C1=COC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787761	0	32	-1.0	-51.14	308.60	0.69	-50.45
COC(=O)C1=COC(S(=O)(=O)[N-]C[C@H](OC)C(=O)[O-])=C1	REAL300017787761	1	31	-2.0	-114.05	306.14	0.31	-113.74
COC1=CC=CC=C1N1C=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=N1	REAL300017787762	0	40	-1.0	-56.12	356.23	2.70	-53.42
CO[C@@H](CNS(=O)(=O)C1=CN=C2C=CSC2=C1)C(=O)[O-]	REAL300017787763	0	31	-1.0	-49.35	300.71	1.44	-47.91
CO[C@@H](CNS(=O)(=O)C1=CC=C(N(C)C(C)=O)C=C1)C(=O)[O-]	REAL300017787764	0	39	-1.0	-55.59	346.73	2.60	-52.99
CO[C@@H](CNS(=O)(=O)C1=CC=C(C)C(NC(C)=O)=C1)C(=O)[O-]	REAL300017787765	0	39	-1.0	-60.81	343.59	1.75	-59.06
CO[C@@H](CNS(=O)(=O)CC1=NOC2=CC=CC=C21)C(=O)[O-]	REAL300017787766	0	34	-1.0	-53.00	315.82	2.02	-50.98
CO[C@@H](CNS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2)C(=O)[O-]	REAL300017787767	0	35	-1.0	-51.06	315.32	-0.49	-51.55
CO[C@@H](CNS(=O)(=O)C1=CC=C2CCCN(C)C2=C1)C(=O)[O-]	REAL300017787768	0	41	-1.0	-50.37	342.94	2.51	-47.86
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1)C(=O)[O-]	REAL300017787769	0	31	-1.0	-48.86	303.45	1.18	-47.68
CO[C@@H](CNS(=O)(=O)C1=CC(C)=CC=C1Cl)C(=O)[O-]	REAL300017787770	0	32	-1.0	-51.00	291.79	2.67	-48.33
COC1=CC=CC(OC)=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787771	0	37	-1.0	-54.93	322.69	2.47	-52.46
CO[C@@H](CNS(=O)(=O)C1=CN=C(Cl)C(C)=C1)C(=O)[O-]	REAL300017787772	0	31	-1.0	-46.00	299.14	1.16	-44.84
CO[C@@H](CNS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1)C(=O)[O-]	REAL300017787773	0	35	-1.0	-51.19	320.11	1.01	-50.18
CO[C@@H](CNS(=O)(=O)C1=CSC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017787774	0	28	-1.0	-51.70	289.88	1.71	-49.99
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017787775	0	38	-1.0	-49.14	341.48	3.59	-45.55
COC1=CC(OC)=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787776	0	37	-1.0	-51.34	327.69	0.56	-50.78
CO[C@@H](CNS(=O)(=O)C1=CC(C#N)=CC=C1Cl)C(=O)[O-]	REAL300017787777	0	30	-1.0	-49.19	291.16	2.39	-46.80
CO[C@@H](CNS(=O)(=O)C1=CC=C2C(=C1)N=CN2C)C(=O)[O-]	REAL300017787778	0	35	-1.0	-53.98	316.76	3.29	-50.69
CO[C@@H](CNS(=O)(=O)C1=C(C)C=CC2=CC=CN=C21)C(=O)[O-]	REAL300017787779	0	37	-1.0	-58.66	322.52	3.76	-54.90
CCC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1CC	REAL300017787780	0	41	-1.0	-48.74	345.77	4.52	-44.22
CO[C@@H](CNS(=O)(=O)C1=C(C)C=C([N+](=O)[O-])C=C1C)C(=O)[O-]	REAL300017787781	0	37	-1.0	-45.40	319.63	3.97	-41.43
CO[C@@H](CNS(=O)(=O)C1=CC=CC(C)=C1Cl)C(=O)[O-]	REAL300017787782	0	32	-1.0	-51.83	289.11	2.59	-49.24
COC(=O)C1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C(C)O1	REAL300017787783	0	35	-1.0	-51.87	328.34	1.47	-50.40
CO[C@@H](CNS(=O)(=O)C1=CC(Cl)=CN=C1N)C(=O)[O-]	REAL300017787784	0	30	-1.0	-47.67	290.89	-0.17	-47.84
CO[C@@H](CNS(=O)(=O)C1=CC=CC=C1C1=CC=NO1)C(=O)[O-]	REAL300017787785	0	35	-1.0	-51.59	299.72	3.17	-48.42
COC(=O)C1=NSC=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787786	0	31	-1.0	-50.96	301.11	0.81	-50.15
COC(=O)C1=C(S(=O)(=O)[N-]C[C@H](OC)C(=O)[O-])SC=N1	REAL300017787787	0	30	-2.0	-122.25	303.51	-0.02	-122.27
COC(=O)C1=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])SC=N1	REAL300017787787	1	31	-1.0	-51.60	298.53	0.07	-51.53
CO[C@@H](CNS(=O)(=O)C1=CC(C)=C(F)C(C)=C1)C(=O)[O-]	REAL300017787788	0	35	-1.0	-46.79	315.52	3.28	-43.51
CO[C@@H](CNS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1)C(=O)[O-]	REAL300017787789	0	37	-1.0	-55.06	328.29	0.41	-54.65
CO[C@@H](CNS(=O)(=O)N1CCC2(CC1)OCCO2)C(=O)[O-]	REAL300017787790	0	40	-1.0	-48.63	332.75	0.02	-48.61
COC(=O)C1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CN1C	REAL300017787791	0	36	-1.0	-51.11	329.65	2.04	-49.07
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(=O)C(C)C)C=C1)C(=O)[O-]	REAL300017787792	0	40	-1.0	-48.66	351.33	3.79	-44.87
CO[C@@H](CNS(=O)(=O)CC1=CC(Cl)=CC=C1F)C(=O)[O-]	REAL300017787793	0	32	-1.0	-51.21	314.50	3.21	-48.00
CO[C@@H](CNS(=O)(=O)CC1=CC=C(F)C(Cl)=C1)C(=O)[O-]	REAL300017787794	0	32	-1.0	-50.90	315.07	3.23	-47.67
CO[C@@H](CNS(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017787795	0	29	-1.0	-51.99	284.78	2.74	-49.25
CO[C@@H](C[N-]S(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017787795	1	28	-2.0	-121.90	282.54	2.38	-119.52
COC1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CN=C1Cl	REAL300017787796	0	32	-1.0	-46.11	309.56	-0.07	-46.18
CO[C@@H](CNS(=O)(=O)CC1=CC(C#N)=CC=C1F)C(=O)[O-]	REAL300017787797	0	33	-1.0	-53.23	318.61	3.09	-50.14
COC(=O)C1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=N1	REAL300017787798	0	34	-1.0	-49.85	319.45	0.78	-49.07
CO[C@@H](CNS(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017787799	0	28	-1.0	-50.29	286.36	1.33	-48.96
CO[C@@H](C[N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017787799	1	27	-2.0	-113.35	285.43	1.01	-112.34
COCC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787800	0	36	-1.0	-49.37	323.79	1.69	-47.68
COC1=CC(C#N)=CC=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787801	0	34	-1.0	-49.03	309.93	2.17	-46.86
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787802	0	35	-1.0	-47.91	340.00	3.11	-44.80
CO[C@@H](CNS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2)C(=O)[O-]	REAL300017787803	0	32	-1.0	-48.43	302.06	-0.50	-48.93
CCOC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=N1	REAL300017787804	0	35	-1.0	-47.44	317.75	-0.42	-47.86
CO[C@@H](CNS(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017787805	0	38	-1.0	-60.43	353.72	0.16	-60.27
CO[C@@H](CNS(=O)(=O)C1=CC=C(F)C(NC(C)=O)=C1)C(=O)[O-]	REAL300017787806	0	36	-1.0	-52.67	329.90	0.96	-51.71
CO[C@@H](CNS(=O)(=O)C1=CC=C2CCCN(C(C)=O)C2=C1)C(=O)[O-]	REAL300017787807	0	43	-1.0	-59.43	360.33	3.54	-55.89
CO[C@@H](CNS(=O)(=O)C1=CC=CC2=C1OCO2)C(=O)[O-]	REAL300017787808	0	32	-1.0	-51.92	289.05	0.50	-51.42
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C)C(=O)[O-]	REAL300017787809	0	35	-1.0	-46.88	323.36	3.76	-43.12
CCN(CC)S(=O)(=O)C1=CC=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787810	0	46	-1.0	-52.38	405.24	1.66	-50.72
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787811	0	39	-1.0	-56.50	349.92	-0.70	-57.20
CO[C@@H](CNS(=O)(=O)C1=CC=C2CCN(C(C)=O)CCC2=C1)C(=O)[O-]	REAL300017787812	0	46	-1.0	-54.57	381.03	3.87	-50.70
COC(=O)C1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1C(F)(F)F	REAL300017787813	0	38	-1.0	-48.04	353.43	3.41	-44.63
CO[C@@H](CNS(=O)(=O)C1=CC(C(C)C)=CC=C1Cl)C(=O)[O-]	REAL300017787814	0	38	-1.0	-50.08	330.60	3.92	-46.16
CO[C@@H](CNS(=O)(=O)C1=CSC2=CC=CC=C12)C(=O)[O-]	REAL300017787815	0	32	-1.0	-49.31	294.53	2.83	-46.48
CO[C@@H](CNS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017787816	0	32	-1.0	-47.40	310.38	4.04	-43.36
COCCNC(=O)C1=CC=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787817	0	43	-1.0	-54.50	380.03	0.14	-54.36
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787818	0	42	-1.0	-51.21	365.76	3.35	-47.86
CCOC(=O)C1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CC=C1C	REAL300017787819	0	41	-1.0	-50.98	361.41	4.06	-46.92
CCOC(=O)CC1=CC=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787820	0	41	-1.0	-53.42	367.53	4.32	-49.10
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1OC	REAL300017787821	0	40	-1.0	-52.32	364.20	1.74	-50.58
CCOC(=O)C1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C(F)C=C1C	REAL300017787822	0	41	-1.0	-49.42	359.62	3.81	-45.61
CO[C@@H](CNS(=O)(=O)CCC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300017787823	0	35	-1.0	-49.15	330.48	3.97	-45.18
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787824	0	38	-1.0	-51.47	343.58	3.27	-48.20
CO[C@@H](CNS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017787825	0	39	-1.0	-49.79	342.91	5.37	-44.42
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787826	0	43	-1.0	-52.67	387.84	-0.25	-52.92
CO[C@@H](CNS(=O)(=O)CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017787827	0	32	-1.0	-49.75	309.25	3.23	-46.52
CCOC(=O)C(=O)C1=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=CN1C	REAL300017787828	0	41	-1.0	-49.71	370.50	3.15	-46.56
CO[C@@H](CNS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017787829	0	33	-1.0	-51.36	316.45	2.83	-48.53
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(F)F)C=C1)C(=O)[O-]	REAL300017787830	0	32	-1.0	-48.67	302.86	2.89	-45.78
CO[C@@H](CNS(=O)(=O)C1=CC=C(Cl)N=C1C)C(=O)[O-]	REAL300017787831	0	31	-1.0	-46.83	295.31	1.46	-45.37
CO[C@@H](CNS(=O)(=O)C1=C(Br)N(C)C(C)=N1)C(=O)[O-]	REAL300017787832	0	32	-1.0	-52.45	309.32	1.39	-51.06
CO[C@@H](C[N-]S(=O)(=O)C1=C(Br)N(C)C(C)=N1)C(=O)[O-]	REAL300017787832	1	31	-2.0	-124.59	307.08	1.02	-123.57
CO[C@@H](CNS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017787833	0	30	-1.0	-46.13	292.10	0.81	-45.32
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787834	0	42	-1.0	-54.94	362.66	2.82	-52.12
COC(=O)C1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C(F)=C1	REAL300017787835	0	35	-1.0	-53.53	321.69	2.37	-51.16
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787836	0	40	-1.0	-52.92	359.36	1.32	-51.60
CO[C@@H](CNS(=O)(=O)C1=CC=C(C)C(C(=O)OC(C)C)=C1)C(=O)[O-]	REAL300017787837	0	44	-1.0	-51.20	381.65	4.78	-46.42
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787838	0	41	-1.0	-55.27	372.36	1.17	-54.10
COC(=O)C1(CS(=O)(=O)NC[C@H](OC)C(=O)[O-])CCCC1	REAL300017787839	0	41	-1.0	-52.82	342.47	3.11	-49.71
COCC1=CC(Cl)=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787840	0	36	-1.0	-48.76	340.29	2.17	-46.59
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(F)(F)F)C(C)=C1)C(=O)[O-]	REAL300017787841	0	35	-1.0	-46.38	322.92	3.46	-42.92
CO[C@@H](CNS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C(=O)[O-]	REAL300017787842	0	40	-1.0	-48.17	374.12	5.32	-42.85
COC(=O)CC1=CC=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787843	0	38	-1.0	-53.50	345.44	3.38	-50.12
CO[C@@H](CNS(=O)(=O)CCC1=CC=CC=C1Br)C(=O)[O-]	REAL300017787844	0	35	-1.0	-51.40	330.16	3.89	-47.51
COC(=O)C1(CS(=O)(=O)NC[C@H](OC)C(=O)[O-])CCC1	REAL300017787845	0	38	-1.0	-53.84	327.68	2.34	-51.50
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(F)(F)F)S1)C(=O)[O-]	REAL300017787846	0	29	-1.0	-47.42	301.28	2.15	-45.27
CO[C@@H](CNS(=O)(=O)C1=CC=C(C)C(I)=C1)C(=O)[O-]	REAL300017787847	0	32	-1.0	-49.14	314.05	3.59	-45.55
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787848	0	42	-1.0	-54.64	378.34	2.31	-52.33
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787849	0	45	-1.0	-54.67	400.42	3.25	-51.42
COC(=O)C1(CS(=O)(=O)NC[C@H](OC)C(=O)[O-])CCCCC1	REAL300017787850	0	44	-1.0	-52.20	354.90	3.44	-48.76
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787851	0	37	-1.0	-51.47	339.18	2.95	-48.52
CO[C@@H](C[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787852	0	30	-2.0	-128.33	293.53	0.56	-127.77
CO[C@@H](CNS(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017787852	1	31	-1.0	-55.62	295.80	0.95	-54.67
CO[C@@H](CNS(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1)C(=O)[O-]	REAL300017787853	0	42	-1.0	-54.61	368.54	5.79	-48.82
CO[C@@H](CNS(=O)(=O)CC1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017787854	0	32	-1.0	-52.37	324.02	3.67	-48.70
CO[C@@H](CNS(=O)(=O)CC1=CC=CC(F)=C1Br)C(=O)[O-]	REAL300017787855	0	32	-1.0	-53.28	314.90	3.25	-50.03
COC1=CC=C(Br)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1F	REAL300017787856	0	33	-1.0	-54.67	317.64	2.19	-52.48
COC1=CC=C(Br)C(S(=O)(=O)[N-]C[C@H](OC)C(=O)[O-])=C1F	REAL300017787856	1	32	-2.0	-122.66	315.18	1.81	-120.85
CO[C@@H](CNS(=O)(=O)CC1=C(C)C=C(C#N)C=C1C)C(=O)[O-]	REAL300017787857	0	39	-1.0	-49.80	343.29	4.26	-45.54
CO[C@@H](CNS(=O)(=O)C=CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017787858	0	33	-1.0	-49.11	314.86	3.56	-45.55
CO[C@@H](CNS(=O)(=O)CCCC1=CC=CC=C1)C(=O)[O-]	REAL300017787859	0	38	-1.0	-50.68	335.46	4.24	-46.44
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017787860	0	31	-2.0	-92.55	306.05	2.33	-90.22
CO[C@@H](C[N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017787860	1	30	-3.0	-169.54	310.85	2.27	-167.27
CO[C@@H](CNS(=O)(=O)C1=C(C)OC(C(N)=O)=C1)C(=O)[O-]	REAL300017787861	0	33	-1.0	-54.44	310.01	-2.48	-56.92
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1OC	REAL300017787862	0	42	-2.0	-100.02	367.02	3.07	-96.95
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787863	0	35	-2.0	-98.43	317.59	2.34	-96.09
CO[C@@H](CNS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017787864	0	31	-2.0	-121.31	293.40	2.23	-119.08
CCCC1=CC=CC=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787865	0	38	-1.0	-48.88	321.56	4.49	-44.39
CO[C@@H](CNS(=O)(=O)CC1=NOC2=C1CCCC2)C(=O)[O-]	REAL300017787866	0	38	-1.0	-51.79	330.85	2.67	-49.12
CO[C@@H](CNS(=O)(=O)C1=CSC=C1C(F)F)C(=O)[O-]	REAL300017787867	0	29	-1.0	-51.36	282.60	2.26	-49.10
CO[C@@H](CNS(=O)(=O)CCC1=CC=CC(F)=C1)C(=O)[O-]	REAL300017787868	0	35	-1.0	-49.78	320.38	3.53	-46.25
CO[C@@H](CNS(=O)(=O)C1=C(C)N(CC2=CC=CC=C2)N=C1C)C(=O)[O-]	REAL300017787869	0	45	-1.0	-48.60	383.03	4.71	-43.89
CO[C@@H](CNS(=O)(=O)C1=CC=CC2=CC=NC=C21)C(=O)[O-]	REAL300017787870	0	34	-1.0	-52.53	304.90	2.50	-50.03
CO[C@@H](CNS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCN2C(C)=O)C(=O)[O-]	REAL300017787871	0	49	-1.0	-55.97	394.17	4.37	-51.60
COC(=O)C1=CN(C)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787872	0	36	-1.0	-56.61	330.12	2.14	-54.47
CO[C@@H](CNS(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1)C(=O)[O-]	REAL300017787873	0	43	-1.0	-49.53	364.02	2.02	-47.51
CO[C@@H](CNS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1)C(=O)[O-]	REAL300017787874	0	44	-1.0	-58.97	379.17	4.60	-54.37
CCC(=O)N1CCC2=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C21	REAL300017787875	0	43	-1.0	-59.30	369.54	3.89	-55.41
CO[C@@H](CNS(=O)(=O)C1=CC=C(OC2=CC=C(SC)C=C2)C=C1)C(=O)[O-]	REAL300017787876	0	44	-1.0	-48.75	397.58	5.82	-42.93
CO[C@@H](CNS(=O)(=O)C1=CN(C2CCC2)N=C1)C(=O)[O-]	REAL300017787877	0	36	-1.0	-51.45	318.39	1.62	-49.83
CO[C@@H](CNS(=O)(=O)C1=CC=NN1C1CCC1)C(=O)[O-]	REAL300017787878	0	36	-1.0	-47.33	316.00	1.84	-45.49
CO[C@@H](CNS(=O)(=O)C1=CC=NN1CC1CCC1)C(=O)[O-]	REAL300017787879	0	39	-1.0	-47.49	337.90	2.56	-44.93
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787880	0	33	-3.0	-176.98	325.36	3.07	-173.91
CO[C@@H](CNS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1O)C(=O)[O-]	REAL300017787881	0	35	-2.0	-103.87	325.93	1.61	-102.26
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-])C(=O)[O-]	REAL300017787882	0	31	-3.0	-180.00	295.35	1.12	-178.88
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O)C(=O)[O-]	REAL300017787882	1	32	-2.0	-108.32	306.66	0.23	-108.09
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1)C(=O)[O-]	REAL300017787883	0	30	-2.0	-106.47	293.39	0.64	-105.83
CO[C@@H](CNS(=O)(=O)C1=C(C)NN=C1C(=O)[O-])C(=O)[O-]	REAL300017787884	0	31	-2.0	-106.76	290.10	0.42	-106.34
CO[C@@H](CNS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1C)C(=O)[O-]	REAL300017787885	0	34	-2.0	-111.79	316.31	3.46	-108.33
CO[C@@H](CNS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787886	0	28	-2.0	-93.88	288.47	1.11	-92.77
CO[C@@H](CNS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1)C(=O)[O-]	REAL300017787887	0	35	-1.0	-49.73	335.55	2.86	-46.87
CO[C@@H](CNS(=O)(=O)C1=CC=C2NC(=O)COC2=C1)C(=O)[O-]	REAL300017787888	0	35	-1.0	-49.94	319.43	-0.81	-50.75
CO[C@@H](C[N-]S(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017787889	0	25	-2.0	-113.96	270.57	0.16	-113.80
CO[C@@H](CNS(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017787889	1	26	-1.0	-48.34	271.63	0.52	-47.82
CO[C@@H](CNS(=O)(=O)C1=CN=C2CCCCN12)C(=O)[O-]	REAL300017787890	0	36	-1.0	-51.99	310.25	2.05	-49.94
COC1=C(F)C=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1F	REAL300017787891	0	33	-1.0	-47.03	314.58	1.50	-45.53
COC1=CC(F)=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1F	REAL300017787892	0	33	-1.0	-48.70	302.67	1.08	-47.62
CCCCCOC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1C(C)C	REAL300017787893	0	54	-1.0	-47.76	443.17	6.57	-41.19
COC1=CC(C(C)C)=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1C	REAL300017787894	0	45	-1.0	-50.07	372.19	4.09	-45.98
CO[C@@H](CNS(=O)(=O)C1=CC(F)=CC=C1OC(C)C)C(=O)[O-]	REAL300017787895	0	39	-1.0	-49.27	333.69	3.34	-45.93
CCOCCOC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1C(C)C	REAL300017787896	0	52	-1.0	-49.69	434.15	4.42	-45.27
CO[C@@H](CNS(=O)(=O)C1=CC=CC2=C1OC(C)C2)C(=O)[O-]	REAL300017787897	0	37	-1.0	-53.69	319.19	2.56	-51.13
CO[C@@H](CNS(=O)(=O)C1=CN=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017787898	0	37	-1.0	-47.57	337.16	1.61	-45.96
CO[C@@H](CNS(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1)C(=O)[O-]	REAL300017787899	0	37	-1.0	-50.27	336.95	4.16	-46.11
COC1=C(F)C=CC(F)=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787900	0	33	-1.0	-50.14	307.24	2.58	-47.56
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-]C[C@H](OC)C(=O)[O-]	REAL300017787900	1	32	-2.0	-119.02	306.23	2.26	-116.76
CO[C@@H](CNS(=O)(=O)C1=C(C)SC(C)=C1Br)C(=O)[O-]	REAL300017787901	0	32	-1.0	-49.16	312.96	3.33	-45.83
CO[C@@H](CNS(=O)(=O)C1=C(Cl)C=C(C)C=C1Br)C(=O)[O-]	REAL300017787902	0	32	-1.0	-49.27	315.95	4.01	-45.26
CO[C@@H](CNS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CCC2C)C(=O)[O-]	REAL300017787903	0	46	-1.0	-64.43	376.58	3.91	-60.52
CO[C@@H](CNS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2)C(=O)[O-]	REAL300017787904	0	35	-1.0	-52.30	320.98	2.52	-49.78
CO[C@@H](CNS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CC2C)C(=O)[O-]	REAL300017787905	0	43	-1.0	-58.65	368.27	3.59	-55.06
CO[C@@H](CNS(=O)(=O)C1=CC(Br)=NN1C)C(=O)[O-]	REAL300017787906	0	29	-1.0	-46.94	290.66	0.07	-46.87
CO[C@@H](CNS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017787907	0	31	-1.0	-46.12	302.38	1.10	-45.02
CO[C@@H](CNS(=O)(=O)C1=C2N=CC=CN2N=C1C)C(=O)[O-]	REAL300017787908	0	34	-1.0	-58.74	310.23	1.52	-57.22
CO[C@@H](CNS(=O)(=O)C1=CNC2=CC(Br)=CC=C21)C(=O)[O-]	REAL300017787909	0	33	-1.0	-53.43	316.44	2.19	-51.24
CO[C@@H](CNS(=O)(=O)C1=CC2=NON=C2C=C1)C(=O)[O-]	REAL300017787910	0	30	-1.0	-45.70	283.60	0.74	-44.96
CO[C@@H](CNS(=O)(=O)C1=CC2=CC=CC=C2S1)C(=O)[O-]	REAL300017787911	0	32	-1.0	-51.50	307.56	3.38	-48.12
CO[C@@H](CNS(=O)(=O)C1=CNC2=C(Br)C=CC=C12)C(=O)[O-]	REAL300017787912	0	33	-1.0	-51.06	316.62	2.18	-48.88
CO[C@@H](CNS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12)C(=O)[O-]	REAL300017787913	0	32	-1.0	-59.45	313.61	1.66	-57.79
CO[C@@H](CNS(=O)(=O)C1=CC(C2CC2)=NN1C)C(=O)[O-]	REAL300017787914	0	36	-1.0	-48.12	320.43	1.66	-46.46
CO[C@@H](CNS(=O)(=O)C1=C(C)C=C(C)C(F)=C1C)C(=O)[O-]	REAL300017787915	0	38	-1.0	-48.61	316.63	3.97	-44.64
COC1=CC=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1OC	REAL300017787916	0	37	-1.0	-51.08	325.91	1.74	-49.34
CO[C@@H](CNS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1)C(=O)[O-]	REAL300017787917	0	38	-1.0	-52.78	337.03	-0.82	-53.60
CO[C@@H](CNS(=O)(=O)C1=CC=C(Br)C(C#N)=C1)C(=O)[O-]	REAL300017787918	0	30	-1.0	-46.17	309.22	2.85	-43.32
COC1=CC=C(F)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1OC	REAL300017787919	0	37	-1.0	-53.01	330.23	2.23	-50.78
COC(=O)C1=C(Br)OC(S(=O)(=O)[N-]C[C@H](OC)C(=O)[O-])=C1	REAL300017787920	0	31	-2.0	-106.14	325.10	0.95	-105.19
COC(=O)C1=C(Br)OC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787920	1	32	-1.0	-49.05	327.13	1.32	-47.73
CO[C@@H](CNS(=O)(=O)C1=CC=C(I)S1)C(=O)[O-]	REAL300017787921	0	26	-1.0	-47.19	288.86	2.15	-45.04
CO[C@@H](CNS(=O)(=O)C1=CN(C)N=C1C1CCCC1)C(=O)[O-]	REAL300017787922	0	42	-1.0	-51.26	340.36	2.16	-49.10
CO[C@@H](CNS(=O)(=O)C1=C(C#N)SC2=CC=CC=C21)C(=O)[O-]	REAL300017787923	0	33	-1.0	-54.11	319.57	3.88	-50.23
CO[C@@H](CNS(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787924	0	35	-2.0	-110.95	340.96	3.06	-107.89
CO[C@@H](CNS(=O)(=O)C1=CN(C)N=C1C1CC1)C(=O)[O-]	REAL300017787925	0	36	-1.0	-50.96	324.06	1.85	-49.11
CO[C@@H](CNC(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017787926	0	31	-1.0	-50.54	301.58	5.64	-44.90
CO[C@@H](CNS(=O)(=O)C1=CC=C(OC(F)F)C=C1)C(=O)[O-]	REAL300017787927	0	33	-1.0	-51.42	307.96	1.53	-49.89
CO[C@@H](CNS(=O)(=O)C1=CNC2=CC=C(Br)C=C21)C(=O)[O-]	REAL300017787928	0	33	-1.0	-57.28	316.65	2.19	-55.09
CO[C@@H](CNS(=O)(=O)C1=C(F)C=CC2=C1OCO2)C(=O)[O-]	REAL300017787929	0	32	-1.0	-52.76	298.14	1.17	-51.59
CO[C@@H](C[N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2)C(=O)[O-]	REAL300017787929	1	31	-2.0	-124.18	295.90	0.79	-123.39
CO[C@@H](CNS(=O)(=O)C1=C2N=NN(C)C2=CC=C1)C(=O)[O-]	REAL300017787930	0	34	-1.0	-65.77	306.99	0.37	-65.40
CO[C@@H](CNS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-])C(=O)[O-]	REAL300017787931	0	29	-2.0	-102.71	299.96	1.62	-101.09
CO[C@@H](CNS(=O)(=O)C1=CC(Br)=C(C)C=C1C)C(=O)[O-]	REAL300017787932	0	35	-1.0	-49.24	322.91	4.05	-45.19
CO[C@@H](CNS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1)C(=O)[O-]	REAL300017787933	0	35	-1.0	-46.76	336.93	3.09	-43.67
CO[C@@H](CNS(=O)(=O)C1=C2C=COC2=C(F)C=C1)C(=O)[O-]	REAL300017787934	0	32	-1.0	-48.26	291.48	1.84	-46.42
CO[C@@H](CNS(=O)(=O)C1=CN(C)N=C1C1CCC1)C(=O)[O-]	REAL300017787935	0	39	-1.0	-50.61	340.53	2.33	-48.28
CO[C@@H](CNS(=O)(=O)C1=CC(C(C)C)=CC=C1C(C)C)C(=O)[O-]	REAL300017787936	0	47	-1.0	-49.59	382.67	5.96	-43.63
CO[C@@H](CNS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1)C(=O)[O-]	REAL300017787937	0	35	-1.0	-46.41	339.69	3.82	-42.59
CO[C@@H](CNS(=O)(=O)C1=CN(CC2CCC2)N=C1)C(=O)[O-]	REAL300017787938	0	39	-1.0	-49.06	342.46	2.58	-46.48
CO[C@@H](CNS(=O)(=O)C1=C(C2CC2)C=CS1)C(=O)[O-]	REAL300017787939	0	33	-1.0	-49.93	305.46	3.15	-46.78
CO[C@@H](CNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1)C(=O)[O-]	REAL300017787940	0	40	-1.0	-49.38	357.97	4.76	-44.62
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(C)(C)C(N)=O)C=C1)C(=O)[O-]	REAL300017787941	0	42	-1.0	-54.64	358.49	0.36	-54.28
COC1=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017787942	0	38	-1.0	-62.44	334.15	3.17	-59.27
CCCC1=CC=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787943	0	38	-1.0	-48.32	332.88	4.15	-44.17
COC(=O)C1=NN(C)C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787944	0	35	-1.0	-51.70	324.99	0.29	-51.41
CO[C@@H](CNS(=O)(=O)C1=CC(F)=CC=C1C#N)C(=O)[O-]	REAL300017787945	0	30	-1.0	-55.44	280.70	1.76	-53.68
CO[C@@H](CNS(=O)(=O)C1=C2CCCC2=NN1C)C(=O)[O-]	REAL300017787946	0	36	-1.0	-48.85	314.43	1.47	-47.38
CO[C@@H](CNS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017787947	0	33	-1.0	-46.69	324.93	3.29	-43.40
COC(=O)C1=CC2=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C2C=C1	REAL300017787948	0	41	-1.0	-51.89	369.39	4.86	-47.03
CO[C@@H](CNS(=O)(=O)C1=CC=CC(C(F)(F)CC(F)(F)F)=C1)C(=O)[O-]	REAL300017787949	0	38	-1.0	-49.60	357.51	4.54	-45.06
CO[C@@H](CNS(=O)(=O)C1=CC=NN1C(C)(C)C)C(=O)[O-]	REAL300017787950	0	38	-1.0	-46.92	310.68	1.54	-45.38
CO[C@@H](CNS(=O)(=O)C1=CN(C(C)(C)C)N=C1)C(=O)[O-]	REAL300017787951	0	38	-1.0	-48.84	332.99	1.65	-47.19
CO[C@@H](CNS(=O)(=O)C1=CNN=C1C1CCC1)C(=O)[O-]	REAL300017787952	0	36	-1.0	-49.68	300.00	0.34	-49.34
CO[C@@H](CNS(=O)(=O)C1=CN=C(C(F)(F)F)C(C)=C1)C(=O)[O-]	REAL300017787953	0	34	-1.0	-45.87	319.41	1.76	-44.11
CO[C@@H](CNS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017787954	0	32	-1.0	-45.65	313.84	3.02	-42.63
CO[C@@H](CNS(=O)(=O)C1=C(C(F)(F)F)SC=C1)C(=O)[O-]	REAL300017787955	0	29	-1.0	-47.27	289.65	2.47	-44.80
CO[C@@H](CNS(=O)(=O)C1=CSC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017787956	0	29	-1.0	-48.36	300.44	2.05	-46.31
CO[C@@H](CNS(=O)(=O)N1CCC(F)(F)CC1)C(=O)[O-]	REAL300017787957	0	34	-1.0	-46.65	296.06	1.15	-45.50
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1)C(=O)[O-]	REAL300017787958	0	32	-1.0	-47.45	320.62	3.38	-44.07
CO[C@@H](CNS(=O)(=O)C1=CC=CC=C1C(F)F)C(=O)[O-]	REAL300017787959	0	32	-1.0	-53.40	288.73	3.43	-49.97
CCCC(=O)C1=CC=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787960	0	40	-1.0	-53.00	353.29	3.99	-49.01
CO[C@@H](CNS(=O)(=O)C1=CC2=CC=CC=C2CCC1)C(=O)[O-]	REAL300017787961	0	40	-1.0	-49.59	338.12	4.98	-44.61
CO[C@@H](CNS(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C)C(=O)[O-]	REAL300017787962	0	39	-1.0	-51.39	348.72	3.63	-47.76
CO[C@@H](CNS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1)C(=O)[O-]	REAL300017787963	0	35	-1.0	-47.90	331.18	2.99	-44.91
CO[C@@H](CNS(=O)(=O)N1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017787964	0	35	-1.0	-48.47	311.16	2.40	-46.07
CO[C@@H](CNS(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F)C(=O)[O-]	REAL300017787965	0	34	-1.0	-46.38	319.75	2.46	-43.92
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(F)(F)C(F)(F)OC)C=C1)C(=O)[O-]	REAL300017787966	0	39	-1.0	-47.99	364.89	2.72	-45.27
CO[C@@H](CNS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1)C(=O)[O-]	REAL300017787967	0	38	-1.0	-60.04	342.86	1.91	-58.13
CO[C@@H](CNS(=O)(=O)C1=CSC=C1C(F)(F)F)C(=O)[O-]	REAL300017787968	0	29	-1.0	-47.59	287.81	2.33	-45.26
CO[C@@H](CNS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017787969	0	32	-1.0	-47.69	300.05	3.58	-44.11
COC(=O)C1=C(C)SC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787970	0	35	-1.0	-47.60	334.67	2.29	-45.31
CO[C@@H](CNS(=O)(=O)C1=CC=C(C2CC2)C=C1F)C(=O)[O-]	REAL300017787971	0	36	-1.0	-52.01	316.19	3.81	-48.20
CO[C@@H](CNS(=O)(=O)C1=CC2=C(Br)C=NC=C2S1)C(=O)[O-]	REAL300017787972	0	31	-1.0	-46.54	323.09	2.17	-44.37
CO[C@@H](CNS(=O)(=O)C1=CC=NN1C1CCCC1)C(=O)[O-]	REAL300017787973	0	39	-1.0	-47.70	328.64	2.24	-45.46
CCC(C)N1N=CC=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787974	0	38	-1.0	-47.41	328.44	1.83	-45.58
CNC(=O)NC1=CC=C(S(=O)(=O)NC[C@H](OC)C(=O)[O-])C=C1	REAL300017787975	0	38	-1.0	-53.58	339.70	-0.54	-54.12
CO[C@@H](CNS(=O)(=O)C1=CC(S(C)(=O)=O)=CS1)C(=O)[O-]	REAL300017787976	0	32	-1.0	-55.68	322.43	-1.56	-57.24
CO[C@@H](CNS(=O)(=O)N(C)C1CCCCCC1)C(=O)[O-]	REAL300017787977	0	43	-1.0	-48.05	334.00	2.74	-45.31
COC1=CC(F)=C(F)C=C1S(=O)(=O)NC[C@H](OC)C(=O)[O-]	REAL300017787978	0	33	-1.0	-45.59	301.91	1.90	-43.69
CO[C@@H](CNS(=O)(=O)C1=CN(C)N=C1C1CCOCC1)C(=O)[O-]	REAL300017787979	0	43	-1.0	-50.72	367.20	1.08	-49.64
CO[C@@H](CNS(=O)(=O)C1=CC=CC(C(C)(F)F)=C1)C(=O)[O-]	REAL300017787980	0	35	-1.0	-48.33	321.70	3.47	-44.86
CO[C@@H](CNS(=O)(=O)C1=CC=CC(OC(F)F)=C1)C(=O)[O-]	REAL300017787981	0	33	-1.0	-49.64	307.74	1.52	-48.12
CO[C@@H](CNS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300017787982	0	44	-1.0	-48.02	364.23	4.62	-43.40
CO[C@@H](CNS(=O)(=O)C1=C(C)C=C(C)C2=CC=CN=C21)C(=O)[O-]	REAL300017787983	0	40	-1.0	-58.33	339.90	4.23	-54.10
CO[C@@H](CNS(=O)(=O)N1CCC(C(F)(F)F)CC1)C(=O)[O-]	REAL300017787984	0	37	-1.0	-47.56	324.02	2.07	-45.49
CCOCC1=CC=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1	REAL300017787985	0	39	-1.0	-49.38	345.41	2.63	-46.75
CO[C@@H](CNS(=O)(=O)C1=CC2=C(Br)C=CC=C2S1)C(=O)[O-]	REAL300017787986	0	32	-1.0	-49.37	327.77	3.95	-45.42
CO[C@@H](CNS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017787987	0	31	-2.0	-121.65	298.03	2.26	-119.39
CO[C@@H](CNS(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017787988	0	31	-2.0	-106.43	307.77	2.59	-103.84
CO[C@@H](CNS(=O)(=O)C1=CC(C2=CC=CC=C2)=NN1C)C(=O)[O-]	REAL300017787989	0	39	-1.0	-49.18	350.37	3.03	-46.15
CO[C@@H](CNS(=O)(=O)C1=CN(C2CCCCC2)N=C1)C(=O)[O-]	REAL300017787990	0	42	-1.0	-48.05	355.10	2.89	-45.16
CO[C@@H](CNS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017787991	0	40	-1.0	-48.50	357.16	4.79	-43.71
CO[C@@H](CNS(=O)(=O)C1=CC(C)=C(Br)C(C)=C1)C(=O)[O-]	REAL300017787992	0	35	-1.0	-46.88	326.19	3.69	-43.19
CCN1N=CC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C1Cl	REAL300017787993	0	32	-1.0	-47.20	301.65	0.50	-46.70
CO[C@@H](CNS(=O)(=O)C=CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017787994	0	33	-1.0	-49.04	318.88	3.65	-45.39
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)NC[C@H](OC)C(=O)[O-])=C2	REAL300017787995	0	35	-1.0	-48.86	353.81	3.17	-45.69
CO[C@@H](C[N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F)C(=O)[O-]	REAL300017787996	0	28	-2.0	-114.97	296.05	2.48	-112.49
CO[C@@H](CNS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C(=O)[O-]	REAL300017787997	0	31	-1.0	-53.21	302.58	0.89	-52.32
CO[C@@H](C[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C(=O)[O-]	REAL300017787997	1	30	-2.0	-109.19	307.48	0.85	-108.34
CO[C@@H](CNS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21)C(=O)[O-]	REAL300017787998	0	34	-1.0	-54.76	324.95	3.12	-51.64
CO[C@@H](CNS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21)C(=O)[O-]	REAL300017787999	0	34	-1.0	-53.02	321.85	2.95	-50.07
CO[C@@H](CNS(=O)(=O)C1=CC=C(C)C2=CC=CC=C21)C(=O)[O-]	REAL300017788000	0	38	-1.0	-52.18	327.43	4.84	-47.34
C=CC[C@@H](NS(=O)(=O)CC1=CC=C(C)C(F)=C1)C(=O)[O-]	REAL300017790957	0	35	-1.0	-55.37	318.89	4.94	-50.43
C=CC[C@@H](NS(=O)(=O)C1=CC(Br)=C(C)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017790958	0	34	-1.0	-46.93	333.56	5.32	-41.61
C=CC[C@@H](NS(=O)(=O)C1=CC(F)=C(F)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017790959	0	35	-1.0	-48.21	334.21	4.26	-43.95
C=CC[C@@H](NS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2)C(=O)[O-]	REAL300017790960	0	41	-1.0	-54.60	352.63	4.97	-49.63
C=CC[C@@H](NS(=O)(=O)N1CCC2(CCCCC2)CC1)C(=O)[O-]	REAL300017790961	0	47	-1.0	-52.57	345.83	4.76	-47.81
C=CC[C@@H](NS(=O)(=O)C1=CC=CC2=CC=C(C)N=C21)C(=O)[O-]	REAL300017790962	0	37	-1.0	-62.25	330.11	4.92	-57.33
C=CC[C@@H](NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017790963	0	37	-1.0	-66.45	333.18	5.40	-61.05
C=CC[C@@H](NS(=O)(=O)C1=CN(C2CCOCC2)N=C1)C(=O)[O-]	REAL300017790964	0	40	-1.0	-54.37	346.77	2.06	-52.31
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCCCOC)C(=O)[O-]	REAL300017790965	0	43	-1.0	-45.78	391.59	4.69	-41.09
C=CC[C@@H](NS(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017790966	0	30	-1.0	-48.76	314.85	4.48	-44.28
C=CC[C@@H]([N-]S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017790966	1	29	-2.0	-120.22	306.05	4.88	-115.34
C=CC[C@@H](NS(=O)(=O)C1=CC=C(Cl)C(C)=C1)C(=O)[O-]	REAL300017790967	0	32	-1.0	-50.33	304.25	4.60	-45.73
C=CC[C@@H](NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1)C(=O)[O-]	REAL300017790968	0	35	-1.0	-64.58	316.63	4.50	-60.08
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C2=NC(C)=CS2)C=C1)C(=O)[O-]	REAL300017790969	0	38	-1.0	-53.86	354.76	4.99	-48.87
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017790970	0	35	-1.0	-45.66	342.64	4.74	-40.92
C=CC[C@@H]([N-]S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017790970	1	34	-2.0	-131.93	337.18	5.02	-126.91
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1F)C(=O)[O-]	REAL300017790971	0	38	-1.0	-58.63	349.53	4.86	-53.77
C=CC[C@@H](NS(=O)(=O)CC1=CC=CC(Br)=C1C)C(=O)[O-]	REAL300017790972	0	35	-1.0	-55.06	326.29	5.29	-49.77
C=CC[C@@H](NS(=O)(=O)CC1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017790973	0	32	-1.0	-55.23	312.28	4.74	-50.49
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1)C(=O)[O-]	REAL300017790974	0	29	-1.0	-48.31	306.64	4.65	-43.66
C=CC[C@@H](NS(=O)(=O)C1=CC(C)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017790975	0	36	-1.0	-59.25	324.71	0.95	-58.30
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OCCCCCCCC)C=C1)C(=O)[O-]	REAL300017790976	0	54	-1.0	-52.66	449.11	8.44	-44.22
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(C)(C)C(=O)OC)C=C1)C(=O)[O-]	REAL300017790977	0	44	-1.0	-54.73	378.64	5.85	-48.88
C=CC[C@@H](NS(=O)(=O)C1=CC(Br)=CC=C1OCCC)C(=O)[O-]	REAL300017790978	0	39	-1.0	-44.12	362.49	5.72	-38.40
C=CC[C@@H](NS(=O)(=O)CCC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017790979	0	35	-1.0	-54.80	320.07	5.09	-49.71
C=CC[C@@H](NS(=O)(=O)CCC1=CC=CC=C1F)C(=O)[O-]	REAL300017790980	0	35	-1.0	-58.64	319.47	5.03	-53.61
C=CC[C@@H](NS(=O)(=O)CCC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017790981	0	35	-1.0	-57.41	326.57	5.36	-52.05
C=CC[C@@H](NS(=O)(=O)C1=CC(Br)=C(F)C=C1OC)C(=O)[O-]	REAL300017790982	0	33	-1.0	-52.87	323.79	4.05	-48.82
C=CC[C@@H](NS(=O)(=O)C1=CC2=C(C=C1OC)CCCNC2=O)C(=O)[O-]	REAL300017790983	0	44	-1.0	-68.78	372.93	2.49	-66.29
C=CC[C@@H](NS(=O)(=O)C1=CC2=C(CCN(C(C)=O)C2)S1)C(=O)[O-]	REAL300017790984	0	40	-1.0	-58.84	359.88	4.01	-54.83
C=CC[C@@H](NS(=O)(=O)C1=C(C)C2=CC(C#N)=CC=C2S1)C(=O)[O-]	REAL300017790985	0	36	-1.0	-55.17	343.95	6.14	-49.03
C=CC[C@@H](NS(=O)(=O)C1=CC(C(N)=O)=C(Br)C=C1F)C(=O)[O-]	REAL300017790986	0	33	-1.0	-48.57	324.86	1.00	-47.57
C=CC[C@@H]([N-]S(=O)(=O)C1=CC(C(N)=O)=C(Br)C=C1F)C(=O)[O-]	REAL300017790986	1	32	-2.0	-121.07	316.35	1.39	-119.68
C=CC[C@@H](NS(=O)(=O)CC1=CC(F)=CC=C1Br)C(=O)[O-]	REAL300017790987	0	32	-1.0	-54.58	315.52	4.85	-49.73
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(OC(C)CC)=C1)C(=O)[O-]	REAL300017790988	0	42	-1.0	-53.17	358.59	5.18	-47.99
C=CC[C@@H](NS(=O)(=O)CC(C)CC(F)(F)F)C(=O)[O-]	REAL300017790989	0	34	-1.0	-57.50	303.85	3.70	-53.80
C=CC[C@@H](NS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1)C(=O)[O-]	REAL300017790990	0	36	-1.0	-55.04	329.26	5.02	-50.02
C=CC[C@@H](NS(=O)(=O)C1=CC(C2=NC(C)=CO2)=CC=C1C)C(=O)[O-]	REAL300017790991	0	41	-1.0	-59.34	358.87	3.43	-55.91
C=CC[C@@H](NS(=O)(=O)C1=CC=C(F)C=C1OC)C(=O)[O-]	REAL300017790992	0	33	-1.0	-53.02	303.35	3.50	-49.52
C=CC[C@@H](NS(=O)(=O)C1=CC(C)=C(C(=O)OC)O1)C(=O)[O-]	REAL300017790993	0	35	-1.0	-53.02	327.20	2.95	-50.07
C=CC[C@@H]([N-]S(=O)(=O)C1=CC(C)=C(C(=O)OC)O1)C(=O)[O-]	REAL300017790993	1	34	-2.0	-123.26	317.54	3.31	-119.95
C=CC[C@@H](NS(=O)(=O)C1=CN(CC2CC2)C(CC)=N1)C(=O)[O-]	REAL300017790994	0	42	-1.0	-62.62	368.70	5.50	-57.12
C=CC[C@@H](NS(=O)(=O)C1=CC=C2CN(C(C)=O)CC2=C1)C(=O)[O-]	REAL300017790995	0	40	-1.0	-62.59	352.32	4.03	-58.56
C=CC[C@@H](NS(=O)(=O)C1=CN=C(C2CC2)S1)C(=O)[O-]	REAL300017790996	0	32	-1.0	-51.05	309.17	3.06	-47.99
C=CC[C@@H](NS(=O)(=O)C1=CN=C2NC=C(Br)C=C12)C(=O)[O-]	REAL300017790997	0	32	-1.0	-63.87	319.23	3.38	-60.49
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OCCC)C(C(C)C)=C1)C(=O)[O-]	REAL300017790998	0	48	-1.0	-53.15	400.02	6.57	-46.58
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C)C([N+](=O)[O-])=C1C)C(=O)[O-]	REAL300017790999	0	37	-1.0	-49.98	329.34	5.88	-44.10
C=CC[C@@H](NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1)C(=O)[O-]	REAL300017791000	0	42	-1.0	-49.52	367.40	5.74	-43.78
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(C(F)F)=C1)C(=O)[O-]	REAL300017791245	0	32	-1.0	-52.42	300.75	4.39	-48.03
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017791246	0	32	-1.0	-49.04	324.56	5.04	-44.00
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C(=O)[O-]	REAL300017791247	0	32	-1.0	-48.80	312.98	4.61	-44.19
C=CC[C@@H](NS(=O)(=O)C1=CC(C)=CC(Br)=C1)C(=O)[O-]	REAL300017791248	0	32	-1.0	-50.23	311.23	4.80	-45.43
C=CC[C@@H](NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCC)C(=O)[O-]	REAL300017791249	0	40	-1.0	-58.24	330.99	1.40	-56.84
C=CC[C@@H](NS(=O)(=O)C1=CC=CC=C1SC)C(=O)[O-]	REAL300017791250	0	33	-1.0	-45.67	305.22	4.67	-41.00
C=CC[C@@H](NS(=O)(=O)C1=CC=C(NC(C)=O)C(Br)=C1)C(=O)[O-]	REAL300017791251	0	36	-1.0	-54.54	342.55	3.17	-51.37
C=CC[C@@H](NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C)C(=O)[O-]	REAL300017791252	0	40	-1.0	-66.40	340.73	3.54	-62.86
C=CC[C@@H](NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C(=O)[O-]	REAL300017791253	0	41	-1.0	-55.86	355.47	3.63	-52.23
C=CC[C@@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1)C(=O)[O-]	REAL300017791254	0	35	-1.0	-52.33	349.24	1.64	-50.69
C=CC[C@@H](NS(=O)(=O)C1=CC(F)=C(OC)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017791255	0	35	-1.0	-46.43	332.25	4.34	-42.09
C=CC[C@@H](NS(=O)(=O)C1=CC=C(NC(=O)OC)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017791256	0	39	-1.0	-49.10	359.48	2.84	-46.26
C=CC[C@@H](NS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017791257	0	40	-1.0	-63.94	367.69	5.34	-58.60
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C=C1OC)C(=O)[O-]	REAL300017791258	0	39	-1.0	-54.09	351.62	4.07	-50.02
C=CC[C@@H](NS(=O)(=O)C1=CC(Br)=C(F)C=C1C)C(=O)[O-]	REAL300017791259	0	32	-1.0	-51.01	307.22	4.84	-46.17
C=CC[C@@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017791260	0	37	-1.0	-60.13	325.29	5.51	-54.62
C=CC[C@@H](NS(=O)(=O)CC1=CC=CC2=CC=CN=C21)C(=O)[O-]	REAL300017791261	0	37	-1.0	-61.72	332.29	4.75	-56.97
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OCCS(=O)(=O)CC)C=C1)C(=O)[O-]	REAL300017791262	0	45	-1.0	-61.68	404.98	2.19	-59.49
C=CC[C@@H](NS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)[O-]	REAL300017791263	0	35	-1.0	-61.60	307.08	-0.24	-61.84
C=CC[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C)C(=O)[O-]	REAL300017791264	0	39	-1.0	-56.29	349.01	4.42	-51.87
C=CC[C@@H](NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)C(=O)[O-]	REAL300017791265	0	34	-1.0	-53.96	316.80	3.70	-50.26
C=CC[C@@H](NS(=O)(=O)C1=C(F)C=C(OC)C=C1F)C(=O)[O-]	REAL300017791266	0	33	-1.0	-55.69	305.28	3.05	-52.64
C=CC[C@@H]([N-]S(=O)(=O)C1=C(F)C=C(OC)C=C1F)C(=O)[O-]	REAL300017791266	1	32	-2.0	-136.06	298.08	3.49	-132.57
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OCC)C=C1C)C(=O)[O-]	REAL300017791267	0	39	-1.0	-53.50	332.27	4.56	-48.94
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(S(=O)(=O)NC)=C1)C(=O)[O-]	REAL300017791268	0	37	-1.0	-60.40	345.18	-0.31	-60.71
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(C)=C1C(=O)OC)C(=O)[O-]	REAL300017791269	0	38	-1.0	-56.70	334.58	5.07	-51.63
C=CC[C@@H](NS(=O)(=O)C1=CC=CC=C1OC(F)F)C(=O)[O-]	REAL300017791270	0	33	-1.0	-55.48	306.62	3.66	-51.82
C=CC[C@@H](NS(=O)(=O)C1=CC=C(SC)C=C1)C(=O)[O-]	REAL300017791271	0	33	-1.0	-51.87	308.71	4.54	-47.33
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)OCCC)C=C1)C(=O)[O-]	REAL300017791272	0	41	-1.0	-52.48	366.90	5.89	-46.59
C=CC[C@@H](NS(=O)(=O)C1=CC2=C(C=C1Br)OCCO2)C(=O)[O-]	REAL300017791273	0	35	-1.0	-53.73	327.34	3.33	-50.40
C=CC[C@@H](NS(=O)(=O)C1=CC=C(NC(=O)CC)C=C1)C(=O)[O-]	REAL300017791274	0	39	-1.0	-57.60	345.41	3.21	-54.39
C=CC[C@@H](NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017791275	0	35	-1.0	-58.15	330.89	5.22	-52.93
C=CC[C@@H](NS(=O)(=O)N(CC)CC1=CC=CC=C1)C(=O)[O-]	REAL300017791276	0	40	-1.0	-55.44	339.60	5.34	-50.10
C=CC[C@@H](NS(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017791277	0	28	-1.0	-47.22	292.23	2.59	-44.63
C=CC[C@@H](NS(=O)(=O)C1=CC=CC2=C1OCCO2)C(=O)[O-]	REAL300017791278	0	35	-1.0	-56.20	311.42	3.24	-52.96
C=CC[C@@H](NS(=O)(=O)C1=CC=CC2=NC=CC=C21)C(=O)[O-]	REAL300017791279	0	34	-1.0	-54.01	303.11	3.88	-50.13
C=CC[C@@H](NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1)C(=O)[O-]	REAL300017791280	0	41	-1.0	-55.97	362.79	5.51	-50.46
C=CC[C@@H](NS(=O)(=O)C1=CC(Br)=CC=C1F)C(=O)[O-]	REAL300017791281	0	29	-1.0	-52.60	295.88	4.25	-48.35
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017791282	0	35	-1.0	-50.25	323.23	5.04	-45.21
C=CC[C@@H](NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300017791283	0	35	-1.0	-57.53	342.59	4.30	-53.23
C=CC[C@@H](NS(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C)C(=O)[O-]	REAL300017791284	0	37	-1.0	-52.68	335.12	3.21	-49.47
C=CC[C@@H](NS(=O)(=O)CC1=CC=C(Br)C=C1F)C(=O)[O-]	REAL300017791285	0	32	-1.0	-53.82	319.01	4.86	-48.96
C=CC[C@@H](NS(=O)(=O)CC1CCCN1C(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017791286	0	50	-1.0	-65.52	417.62	7.58	-57.94
C=CC[C@@H](NS(=O)(=O)C1=CN=C2ON=C(C)C2=C1)C(=O)[O-]	REAL300017791287	0	33	-1.0	-52.56	308.36	0.48	-52.08
C=CC[C@@H](NS(=O)(=O)C1=CC=C(CCCCl)C=C1)C(=O)[O-]	REAL300017791288	0	38	-1.0	-55.74	350.31	6.36	-49.38
C=CC[C@@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017791289	0	31	-1.0	-54.23	310.85	4.83	-49.40
C=CC[C@@H](NS(=O)(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C1)C(=O)[O-]	REAL300017791290	0	38	-1.0	-59.17	361.42	4.65	-54.52
C=CC[C@@H](NS(=O)(=O)C1=CC(F)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017791291	0	35	-1.0	-58.82	315.43	4.98	-53.84
C=CC[C@@H](NS(=O)(=O)CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017791292	0	32	-1.0	-55.54	305.89	4.67	-50.87
C=CC[C@@H](NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1)C(=O)[O-]	REAL300017791293	0	41	-1.0	-69.40	365.33	2.03	-67.37
C=CC[C@@H](NS(=O)(=O)C1=CN=C2SC(C(=O)OCC)=C(C)C2=C1)C(=O)[O-]	REAL300017791294	0	43	-1.0	-50.21	393.00	5.12	-45.09
C=CC[C@@H](NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL300017791295	0	36	-1.0	-54.86	338.16	4.02	-50.84
C=CC[C@@H](NS(=O)(=O)C1=CC(Br)=CC=C1Cl)C(=O)[O-]	REAL300017791296	0	29	-1.0	-51.80	301.28	4.67	-47.13
C=CC[C@@H](NS(=O)(=O)C1=CC(Br)=C(OC)C=C1OC)C(=O)[O-]	REAL300017791297	0	37	-1.0	-57.16	346.54	3.39	-53.77
C=CC[C@@H](NS(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C)C(=O)[O-]	REAL300017791298	0	37	-1.0	-48.71	338.24	0.91	-47.80
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(COCC(F)(F)C(F)F)=C1)C(=O)[O-]	REAL300017791299	0	42	-1.0	-62.12	389.89	5.69	-56.43
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C)C(=O)[O-]	REAL300017791300	0	34	-2.0	-106.94	314.45	4.93	-102.01
C=CC[C@@H](NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791301	0	31	-2.0	-96.38	313.50	4.57	-91.81
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017791302	0	38	-2.0	-95.80	353.67	2.66	-93.14
C=CC[C@@H](NS(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017791303	0	39	-2.0	-112.03	356.50	5.29	-106.74
C=CC[C@@H](NS(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017791304	0	38	-2.0	-113.27	347.30	4.75	-108.52
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017791305	0	38	-2.0	-101.90	347.48	4.21	-97.69
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017791306	0	37	-2.0	-117.93	325.44	5.45	-112.48
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C)C(=O)[O-]	REAL300017791307	0	35	-2.0	-118.00	318.04	2.93	-115.07
C=CC[C@@H](NS(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791308	0	39	-2.0	-100.18	355.38	3.89	-96.29
C=CC[C@@H](NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1)C(=O)[O-]	REAL300017791309	0	42	-2.0	-93.57	373.86	5.15	-88.42
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OCC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791310	0	38	-2.0	-122.62	346.34	5.04	-117.58
C=CC[C@@H](NS(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791311	0	28	-2.0	-103.26	304.85	3.80	-99.46
C=CC[C@@H](NS(=O)(=O)C1=CSC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791312	0	28	-2.0	-98.06	288.91	3.13	-94.93
C=CC[C@@H](NS(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791313	0	31	-2.0	-107.13	299.47	3.11	-104.02
C=CC[C@@H](NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791314	0	37	-2.0	-117.66	339.14	3.85	-113.81
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017791315	0	41	-2.0	-101.38	376.76	5.33	-96.05
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017791316	0	35	-2.0	-98.09	344.11	4.90	-93.19
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017791317	0	41	-2.0	-100.27	386.56	5.81	-94.46
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017791318	0	38	-2.0	-97.25	348.15	5.07	-92.18
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017791319	0	44	-2.0	-99.11	390.58	6.00	-93.11
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791320	0	31	-2.0	-92.42	324.64	4.92	-87.50
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C(=O)[O-]	REAL300017791321	0	31	-2.0	-100.81	323.23	5.06	-95.75
C=CC[C@@H](NS(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017791322	0	28	-2.0	-94.57	299.25	3.31	-91.26
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017791323	0	37	-2.0	-101.18	328.20	5.50	-95.68
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C)C(=O)[O-]	REAL300017791324	0	34	-2.0	-98.63	309.21	4.90	-93.73
C=CC[C@@H](NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791325	0	31	-2.0	-107.34	318.50	4.68	-102.66
C=CC[C@@H](NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791326	0	31	-2.0	-106.13	303.61	4.13	-102.00
C=CC[C@@H](NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017791327	0	34	-2.0	-93.00	324.73	5.22	-87.78
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017791328	0	31	-2.0	-93.33	308.33	4.60	-88.73
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017791329	0	31	-2.0	-99.06	301.52	4.12	-94.94
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C)C(=O)[O-]	REAL300017791330	0	34	-2.0	-108.33	323.16	5.32	-103.01
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791331	0	31	-2.0	-94.21	317.92	4.59	-89.62
C=CC[C@@H](NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791332	0	31	-2.0	-91.89	315.57	4.51	-87.38
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F)C(=O)[O-]	REAL300017791333	0	34	-2.0	-108.05	322.95	4.79	-103.26
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Br)C(=O)[O-]	REAL300017791334	0	34	-2.0	-108.77	329.02	5.30	-103.47
C=CC[C@@H](NS(=O)(=O)C1=CC=C(F)C(C(=O)OCC)=C1)C(=O)[O-]	REAL300017791335	0	38	-1.0	-52.99	349.74	5.13	-47.86
C=CC[C@@H](NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C(=O)[O-]	REAL300017791336	0	37	-1.0	-56.08	327.79	4.20	-51.88
C=CC[C@@H](NS(=O)(=O)C1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017791337	0	29	-1.0	-52.45	286.37	4.11	-48.34
C=CC[C@@H](NS(=O)(=O)C1=CC=CC=C1C(=O)N(C)CCCC)C(=O)[O-]	REAL300017791338	0	48	-1.0	-64.64	393.43	6.97	-57.67
C=CC[C@@H](NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017791339	0	32	-1.0	-55.89	319.20	5.14	-50.75
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C#N)C=C1Cl)C(=O)[O-]	REAL300017791340	0	30	-1.0	-50.01	300.96	4.42	-45.59
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1F)C(=O)[O-]	REAL300017791341	0	36	-1.0	-54.22	344.02	3.13	-51.09
C=CC[C@@H](NS(=O)(=O)C1=CC=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017791342	0	37	-1.0	-52.90	325.71	4.11	-48.79
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1Cl)C(=O)[O-]	REAL300017791343	0	33	-1.0	-51.96	325.40	3.87	-48.09
C=CC[C@@H](NS(=O)(=O)C1=C(CC)C=CC=C1CC)C(=O)[O-]	REAL300017791344	0	41	-1.0	-53.17	321.75	6.58	-46.59
C=CC[C@@H](NS(=O)(=O)C1=CC(C)=CC(S(C)(=O)=O)=C1C)C(=O)[O-]	REAL300017791345	0	41	-1.0	-59.88	353.61	2.40	-57.48
C=CC[C@@H](NS(=O)(=O)C1=CSC(C(=O)OC)=C1)C(=O)[O-]	REAL300017791346	0	32	-1.0	-58.87	316.37	3.21	-55.66
C=CC[C@@H](NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017791347	0	38	-1.0	-58.57	348.39	5.94	-52.63
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300017791348	0	40	-1.0	-52.65	374.18	6.87	-45.78
C=CC[C@@H](NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300017791349	0	35	-1.0	-52.88	335.43	4.20	-48.68
C=CC[C@@H](NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300017791350	0	35	-1.0	-57.26	352.91	4.75	-52.51
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(C(=O)OC)=C1C)C(=O)[O-]	REAL300017791351	0	38	-1.0	-53.23	329.26	4.82	-48.41
C=CC[C@@H](NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017791352	0	31	-1.0	-51.00	318.27	4.80	-46.20
C=CC[C@@H](NS(=O)(=O)C1=CC(Br)=CC(F)=C1OC)C(=O)[O-]	REAL300017791353	0	33	-1.0	-48.42	323.61	4.27	-44.15
C=CC[C@@H](NS(=O)(=O)C1=C(C)N(C(C)C)N=C1C)C(=O)[O-]	REAL300017791354	0	41	-1.0	-54.54	344.60	4.07	-50.47
C=CC[C@@H](NS(=O)(=O)C1CCN(C(=O)OCC)CC1)C(=O)[O-]	REAL300017791355	0	43	-1.0	-41.49	361.59	3.51	-37.98
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C2=COC(C)=N2)C=C1)C(=O)[O-]	REAL300017791356	0	38	-1.0	-54.93	344.92	2.59	-52.34
C=CC[C@@H](NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017791357	0	28	-1.0	-45.99	295.70	2.60	-43.39
C=CC[C@@H](NS(=O)(=O)C1=CC=C2OCCCC2=C1)C(=O)[O-]	REAL300017791358	0	37	-1.0	-53.75	322.27	4.15	-49.60
C=CC[C@@H](NS(=O)(=O)C1=CC(OC)=CC=C1Cl)C(=O)[O-]	REAL300017791359	0	33	-1.0	-55.40	309.42	3.33	-52.07
C=CC[C@@H](NS(=O)(=O)C1=C(C(=O)OC)SC2=CC=CC=C21)C(=O)[O-]	REAL300017791360	0	38	-1.0	-56.05	354.12	5.91	-50.14
C=CC[C@@H](NS(=O)(=O)C1CCN(C(=O)OCC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300017791361	0	50	-1.0	-42.44	421.50	6.55	-35.89
C=CC[C@@H](NS(=O)(=O)C1CCCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017791362	0	50	-1.0	-54.59	420.46	6.52	-48.07
C=CC[C@@H](NS(=O)(=O)C1=CC=C(CC(=O)OC)C=C1)C(=O)[O-]	REAL300017791363	0	38	-1.0	-58.99	345.50	4.97	-54.02
C=CC[C@@H](NS(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1)C(=O)[O-]	REAL300017791364	0	39	-1.0	-51.54	351.28	5.33	-46.21
C=CC[C@@H](NS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017791365	0	47	-1.0	-57.10	404.17	5.46	-51.64
C=CC[C@@H](NS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017791366	0	47	-1.0	-59.95	403.76	5.51	-54.44
C=CC[C@@H](NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017791367	0	44	-1.0	-55.82	389.35	4.70	-51.12
C=CC[C@@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1)C(=O)[O-]	REAL300017791368	0	31	-1.0	-48.54	307.44	3.88	-44.66
C=CC[C@@H](NS(=O)(=O)C1=CC=C2CCN(C(C)=O)C2=C1)C(=O)[O-]	REAL300017791369	0	40	-1.0	-74.44	347.61	4.53	-69.91
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017791370	0	29	-1.0	-50.94	297.46	4.62	-46.32
C=CC[C@@H](NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1)C(=O)[O-]	REAL300017791371	0	29	-1.0	-50.27	304.69	4.59	-45.68
C=CC[C@@H](NS(=O)(=O)C1=C(C)C=C(C)C=C1OC)C(=O)[O-]	REAL300017791372	0	39	-1.0	-58.49	330.65	5.30	-53.19
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C(F)=C1)C(=O)[O-]	REAL300017791373	0	35	-1.0	-54.88	327.85	4.21	-50.67
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OC)C(=O)[O-]	REAL300017791374	0	33	-1.0	-56.69	313.39	3.93	-52.76
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C#N)C(Br)=C1)C(=O)[O-]	REAL300017791375	0	30	-1.0	-51.35	309.04	4.41	-46.94
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1C)C(=O)[O-]	REAL300017791376	0	36	-1.0	-55.12	325.72	4.02	-51.10
C=CC[C@@H](NS(=O)(=O)C1=C(C)C(Cl)=C(C(=O)OC)S1)C(=O)[O-]	REAL300017791377	0	35	-1.0	-50.54	336.41	3.87	-46.67
C=CC[C@@H](NS(=O)(=O)C1=CC=C(NC(C)=O)C(F)=C1)C(=O)[O-]	REAL300017791378	0	36	-1.0	-54.98	329.73	2.55	-52.43
C=CC[C@@H](NS(=O)(=O)C1=CC(OC)=C(OC)C=C1Cl)C(=O)[O-]	REAL300017791379	0	37	-1.0	-52.67	338.62	3.23	-49.44
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1)C(=O)[O-]	REAL300017791380	0	33	-1.0	-52.95	314.03	3.17	-49.78
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1)C(=O)[O-]	REAL300017791381	0	32	-1.0	-46.69	312.89	4.58	-42.11
C=CC[C@@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)NC)C(C)=C1)C(=O)[O-]	REAL300017791382	0	40	-1.0	-55.64	359.91	0.62	-55.02
C=CC[C@@H](NS(=O)(=O)C1=CC=C2SC(C(=O)OCC)=CC2=C1)C(=O)[O-]	REAL300017791383	0	41	-1.0	-51.82	383.21	6.57	-45.25
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OC)C=C1Br)C(=O)[O-]	REAL300017791384	0	33	-1.0	-51.79	312.33	3.47	-48.32
C=CC[C@@H](NS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1)C(=O)[O-]	REAL300017791385	0	34	-1.0	-59.27	325.35	-0.90	-60.17
C=CC[C@@H](NS(=O)(=O)C1=CC2=C(C=C1C)OCO2)C(=O)[O-]	REAL300017791386	0	35	-1.0	-55.10	307.00	3.02	-52.08
C=CC[C@@H](NS(=O)(=O)C1=CC2=CC(Br)=CC=C2OC1)C(=O)[O-]	REAL300017791387	0	35	-1.0	-51.33	335.79	4.65	-46.68
C=CC[C@@H](NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1OC)C(=O)[O-]	REAL300017791388	0	35	-1.0	-50.39	318.44	4.71	-45.68
C=CC[C@@H](NS(=O)(=O)C1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017791389	0	29	-1.0	-49.18	296.92	4.54	-44.64
C=CC[C@@H](NS(=O)(=O)C1=C(C)C=C(F)C=C1C)C(=O)[O-]	REAL300017791390	0	35	-1.0	-47.10	297.65	5.01	-42.09
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=CC=C1Br)C(=O)[O-]	REAL300017791391	0	29	-1.0	-51.63	299.37	4.69	-46.94
C=CC[C@@H](NS(=O)(=O)C1=CC2=C(C=C1OC)NC(=O)CO2)C(=O)[O-]	REAL300017791392	0	39	-1.0	-57.82	347.36	0.65	-57.17
C=CC[C@@H](NS(=O)(=O)C1=CC=CC2=NSN=C21)C(=O)[O-]	REAL300017791393	0	30	-1.0	-55.31	293.38	1.93	-53.38
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(Br)=C1F)C(=O)[O-]	REAL300017791394	0	29	-1.0	-51.65	294.84	4.20	-47.45
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C(OC)=C1)C(=O)[O-]	REAL300017791395	0	39	-1.0	-53.54	350.61	4.23	-49.31
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017791396	0	33	-1.0	-55.67	320.03	0.80	-54.87
C=CC[C@@H](NS(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2)C(=O)[O-]	REAL300017791397	0	40	-1.0	-58.91	346.55	4.80	-54.11
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1)C(=O)[O-]	REAL300017791398	0	33	-1.0	-47.73	325.22	4.71	-43.02
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017791399	0	31	-2.0	-103.73	320.83	4.98	-98.75
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017791400	0	35	-2.0	-116.67	325.26	4.00	-112.67
C=CC[C@@H](NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791401	0	32	-2.0	-100.77	305.81	2.13	-98.64
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017791402	0	35	-2.0	-98.19	328.44	5.38	-92.81
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017791403	0	31	-2.0	-107.58	311.00	4.75	-102.83
C=CC[C@@H](NS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017791404	0	37	-2.0	-98.07	340.56	5.67	-92.40
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F)C(=O)[O-]	REAL300017791405	0	31	-2.0	-107.55	302.68	4.16	-103.39
C=CC[C@@H](NS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017791406	0	34	-2.0	-100.21	319.16	4.87	-95.34
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791407	0	35	-2.0	-105.43	324.53	4.14	-101.29
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017791408	0	35	-2.0	-97.49	328.07	4.37	-93.12
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017791409	0	35	-2.0	-100.19	334.56	4.41	-95.78
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F)C(=O)[O-]	REAL300017791410	0	31	-2.0	-93.26	302.65	4.18	-89.08
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017791411	0	31	-2.0	-95.95	309.49	4.47	-91.48
C=CC[C@@H](NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017791412	0	34	-2.0	-102.34	322.48	4.78	-97.56
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017791413	0	39	-2.0	-98.20	360.72	5.49	-92.71
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017791414	0	31	-2.0	-99.10	309.08	4.20	-94.90
C=CC[C@@H]([N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017791414	1	30	-3.0	-195.39	300.30	4.60	-190.79
C=CC[C@@H](NS(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791415	0	37	-2.0	-101.17	330.69	5.16	-96.01
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017791416	0	33	-2.0	-100.17	325.50	4.74	-95.43
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1Br)C(=O)[O-]	REAL300017791417	0	31	-2.0	-105.49	315.42	4.77	-100.72
C=CC[C@@H](NS(=O)(=O)C1=CC(OC)=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017791418	0	35	-2.0	-97.55	335.58	4.64	-92.91
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017791419	0	31	-2.0	-95.18	313.24	4.57	-90.61
C=CC[C@@H](NS(=O)(=O)C1=CC(Br)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791420	0	34	-2.0	-96.20	334.87	5.23	-90.97
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Br)=C1C)C(=O)[O-]	REAL300017791421	0	34	-2.0	-108.63	327.18	5.42	-103.21
C=CC[C@@H](NS(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791422	0	34	-2.0	-114.92	321.81	4.73	-110.19
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F)C(=O)[O-]	REAL300017791423	0	34	-2.0	-107.70	317.07	4.63	-103.07
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl)C(=O)[O-]	REAL300017791424	0	34	-2.0	-108.80	326.87	5.18	-103.62
C=CC[C@@H](NS(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791425	0	34	-2.0	-112.67	328.20	5.05	-107.62
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017791426	0	34	-2.0	-92.87	320.18	5.11	-87.76
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(OC)C=C1Cl)C(=O)[O-]	REAL300017791427	0	35	-2.0	-114.21	335.57	4.65	-109.56
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F)C(=O)[O-]	REAL300017791428	0	35	-2.0	-93.45	341.65	4.50	-88.95
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017791429	0	33	-2.0	-91.12	311.72	5.62	-85.50
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017791430	0	28	-2.0	-100.41	290.00	3.22	-97.19
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017791431	0	34	-2.0	-102.42	319.20	4.86	-97.56
C=CC[C@@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791432	0	33	-2.0	-101.29	323.82	5.16	-96.13
C=CC[C@@H](NS(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C)C(=O)[O-]	REAL300017791433	0	43	-2.0	-112.31	358.00	6.78	-105.53
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-])C(=O)[O-]	REAL300017791434	0	33	-2.0	-103.99	314.65	5.49	-98.50
C=CC[C@@H](NS(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791435	0	40	-2.0	-107.25	340.54	5.79	-101.46
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791436	0	34	-2.0	-96.00	330.76	5.14	-90.86
C=CC[C@@H](NS(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791437	0	34	-2.0	-95.00	321.94	4.76	-90.24
C=CC[C@@H](NS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791438	0	37	-2.0	-123.27	338.17	6.19	-117.08
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(Cl)=C1C#N)C(=O)[O-]	REAL300017791439	0	30	-1.0	-54.11	300.39	4.09	-50.02
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OC)C(C(=O)N(C)C)=C1)C(=O)[O-]	REAL300017791440	0	43	-1.0	-57.11	371.24	2.99	-54.12
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017791441	0	37	-1.0	-50.13	342.57	4.65	-45.48
C=CC[C@@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017791442	0	34	-1.0	-48.35	312.79	4.71	-43.64
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)OCC)=C(C)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017791443	0	43	-1.0	-46.90	383.71	6.11	-40.79
C=CC[C@@H](NS(=O)(=O)C1=CC(C)=CC=C1Br)C(=O)[O-]	REAL300017791444	0	32	-1.0	-53.95	304.27	4.81	-49.14
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)OC)=CO1)C(=O)[O-]	REAL300017791445	0	32	-1.0	-53.30	309.64	2.32	-50.98
C=CC[C@@H]([N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1)C(=O)[O-]	REAL300017791445	1	31	-2.0	-130.41	301.91	2.60	-127.81
C=CC[C@@H](NS(=O)(=O)C1=CN(C2=CC=CC=C2OC)N=C1)C(=O)[O-]	REAL300017791446	0	40	-1.0	-58.07	357.34	4.28	-53.79
C=CC[C@@H](NS(=O)(=O)C1=CN=C2C=CSC2=C1)C(=O)[O-]	REAL300017791447	0	31	-1.0	-51.61	300.83	3.01	-48.60
C=CC[C@@H](NS(=O)(=O)C1=CC=C(N(C)C(C)=O)C=C1)C(=O)[O-]	REAL300017791448	0	39	-1.0	-63.37	336.38	3.76	-59.61
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C)C(NC(C)=O)=C1)C(=O)[O-]	REAL300017791449	0	39	-1.0	-61.89	343.45	3.32	-58.57
C=CC[C@@H](NS(=O)(=O)CC1=NOC2=CC=CC=C21)C(=O)[O-]	REAL300017791450	0	34	-1.0	-57.30	315.76	3.55	-53.75
C=CC[C@@H](NS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2)C(=O)[O-]	REAL300017791451	0	35	-1.0	-55.81	313.47	1.30	-54.51
C=CC[C@@H](NS(=O)(=O)C1=CC=C2CCCN(C)C2=C1)C(=O)[O-]	REAL300017791452	0	41	-1.0	-53.80	342.79	4.08	-49.72
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1)C(=O)[O-]	REAL300017791453	0	31	-1.0	-50.18	304.08	2.80	-47.38
C=CC[C@@H](NS(=O)(=O)C1=CC(C)=CC=C1Cl)C(=O)[O-]	REAL300017791454	0	32	-1.0	-54.13	301.61	4.69	-49.44
C=CC[C@@H](NS(=O)(=O)C1=C(OC)C=CC=C1OC)C(=O)[O-]	REAL300017791455	0	37	-1.0	-62.37	321.04	4.07	-58.30
C=CC[C@@H](NS(=O)(=O)C1=CN=C(Cl)C(C)=C1)C(=O)[O-]	REAL300017791456	0	31	-1.0	-47.78	299.51	2.73	-45.05
C=CC[C@@H](NS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1)C(=O)[O-]	REAL300017791457	0	35	-1.0	-54.65	319.87	2.57	-52.08
C=CC[C@@H](NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017791458	0	28	-1.0	-47.39	289.97	3.30	-44.09
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017791459	0	38	-1.0	-53.92	342.31	5.21	-48.71
C=CC[C@@H](NS(=O)(=O)C1=CC(OC)=CC(OC)=C1)C(=O)[O-]	REAL300017791460	0	37	-1.0	-55.71	327.79	2.12	-53.59
C=CC[C@@H](NS(=O)(=O)C1=CC(C#N)=CC=C1Cl)C(=O)[O-]	REAL300017791461	0	30	-1.0	-54.39	300.72	4.43	-49.96
C=CC[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)N=CN2C)C(=O)[O-]	REAL300017791462	0	35	-1.0	-57.48	316.77	4.86	-52.62
C=CC[C@@H](NS(=O)(=O)C1=C(C)C=CC2=CC=CN=C21)C(=O)[O-]	REAL300017791463	0	37	-1.0	-66.71	318.79	5.22	-61.49
C=CC[C@@H](NS(=O)(=O)C1=CC=C(CC)C(CC)=C1)C(=O)[O-]	REAL300017791464	0	41	-1.0	-54.25	345.69	6.09	-48.16
C=CC[C@@H](NS(=O)(=O)C1=C(C)C=C([N+](=O)[O-])C=C1C)C(=O)[O-]	REAL300017791465	0	37	-1.0	-47.07	324.27	5.75	-41.32
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(C)=C1Cl)C(=O)[O-]	REAL300017791466	0	32	-1.0	-54.04	298.49	4.61	-49.43
C=CC[C@@H](NS(=O)(=O)C1=C(C)OC(C(=O)OC)=C1)C(=O)[O-]	REAL300017791467	0	35	-1.0	-55.71	326.13	2.95	-52.76
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=CN=C1N)C(=O)[O-]	REAL300017791468	0	30	-1.0	-49.85	290.02	1.51	-48.34
C=CC[C@@H](NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1)C(=O)[O-]	REAL300017791469	0	35	-1.0	-60.42	313.63	4.92	-55.50
C=CC[C@@H](NS(=O)(=O)C1=CSN=C1C(=O)OC)C(=O)[O-]	REAL300017791470	0	31	-1.0	-54.14	298.30	2.30	-51.84
C=CC[C@@H]([N-]S(=O)(=O)C1=C(C(=O)OC)N=CS1)C(=O)[O-]	REAL300017791471	0	30	-2.0	-135.34	296.79	2.21	-133.13
C=CC[C@@H](NS(=O)(=O)C1=C(C(=O)OC)N=CS1)C(=O)[O-]	REAL300017791471	1	31	-1.0	-58.79	295.93	1.52	-57.27
C=CC[C@@H](NS(=O)(=O)C1=CC(C)=C(F)C(C)=C1)C(=O)[O-]	REAL300017791472	0	35	-1.0	-50.16	315.81	4.86	-45.30
C=CC[C@@H](NS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1)C(=O)[O-]	REAL300017791473	0	37	-1.0	-68.32	328.11	1.98	-66.34
C=CC[C@@H](NS(=O)(=O)N1CCC2(CC1)OCCO2)C(=O)[O-]	REAL300017791474	0	40	-1.0	-52.43	323.72	1.21	-51.22
C=CC[C@@H](NS(=O)(=O)C1=CN(C)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017791475	0	36	-1.0	-54.01	330.66	3.62	-50.39
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)C(C)C)C=C1)C(=O)[O-]	REAL300017791476	0	40	-1.0	-55.58	350.97	5.35	-50.23
C=CC[C@@H](NS(=O)(=O)CC1=CC(Cl)=CC=C1F)C(=O)[O-]	REAL300017791477	0	32	-1.0	-57.35	314.45	4.75	-52.60
C=CC[C@@H](NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1)C(=O)[O-]	REAL300017791478	0	32	-1.0	-56.82	315.00	4.77	-52.05
C=CC[C@@H](NS(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017791479	0	29	-1.0	-58.76	283.44	4.26	-54.50
C=CC[C@@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017791479	1	28	-2.0	-136.45	278.08	4.62	-131.83
C=CC[C@@H](NS(=O)(=O)C1=CN=C(Cl)C(OC)=C1)C(=O)[O-]	REAL300017791480	0	32	-1.0	-46.80	309.71	1.47	-45.33
C=CC[C@@H](NS(=O)(=O)CC1=CC(C#N)=CC=C1F)C(=O)[O-]	REAL300017791481	0	33	-1.0	-58.90	318.33	4.65	-54.25
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)OC)N=C1)C(=O)[O-]	REAL300017791482	0	34	-1.0	-49.41	319.56	2.34	-47.07
C=CC[C@@H](NS(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017791483	0	28	-1.0	-54.04	284.01	2.85	-51.19
C=CC[C@@H]([N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017791483	1	27	-2.0	-124.64	279.10	3.32	-121.32
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C#N)C=C1OC)C(=O)[O-]	REAL300017791484	0	34	-1.0	-53.98	317.67	3.83	-50.15
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1)C(=O)[O-]	REAL300017791485	0	35	-1.0	-54.97	340.36	4.67	-50.30
C=CC[C@@H](NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2)C(=O)[O-]	REAL300017791486	0	32	-1.0	-40.33	314.40	1.67	-38.66
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OCC)N=C1)C(=O)[O-]	REAL300017791487	0	35	-1.0	-51.09	317.89	1.12	-49.97
C=CC[C@@H](NS(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017791488	0	38	-1.0	-66.57	353.80	1.71	-64.86
C=CC[C@@H](NS(=O)(=O)C1=CC=C(F)C(NC(C)=O)=C1)C(=O)[O-]	REAL300017791489	0	36	-1.0	-62.67	330.59	2.52	-60.15
C=CC[C@@H](NS(=O)(=O)C1=CC=C2CCCN(C(C)=O)C2=C1)C(=O)[O-]	REAL300017791490	0	43	-1.0	-71.97	361.02	5.12	-66.85
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C)C(=O)[O-]	REAL300017791491	0	35	-1.0	-50.69	319.81	5.32	-45.37
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(S(=O)(=O)N(CC)CC)=C1)C(=O)[O-]	REAL300017791492	0	46	-1.0	-54.73	405.33	3.24	-51.49
C=CC[C@@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1OC)C(=O)[O-]	REAL300017791493	0	39	-1.0	-66.85	357.65	0.96	-65.89
C=CC[C@@H](NS(=O)(=O)C1=CC=C2CCN(C(C)=O)CCC2=C1)C(=O)[O-]	REAL300017791494	0	46	-1.0	-59.75	381.91	5.46	-54.29
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017791495	0	38	-1.0	-55.09	353.48	4.98	-50.11
C=CC[C@@H](NS(=O)(=O)C1=CC(C(C)C)=CC=C1Cl)C(=O)[O-]	REAL300017791496	0	38	-1.0	-53.64	340.17	5.95	-47.69
C=CC[C@@H](NS(=O)(=O)C1=CSC2=CC=CC=C21)C(=O)[O-]	REAL300017791497	0	32	-1.0	-52.59	304.04	4.85	-47.74
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017791498	0	32	-1.0	-54.23	303.86	4.79	-49.44
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(C(=O)NCCOC)=C1)C(=O)[O-]	REAL300017791499	0	43	-1.0	-58.63	380.10	1.72	-56.91
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)OCC)=CC=C1OC)C(=O)[O-]	REAL300017791500	0	42	-1.0	-63.39	373.20	5.01	-58.38
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C)C(C(=O)OCC)=C1)C(=O)[O-]	REAL300017791501	0	41	-1.0	-50.92	361.23	5.63	-45.29
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(CC(=O)OCC)=C1)C(=O)[O-]	REAL300017791502	0	41	-1.0	-59.45	367.60	5.88	-53.57
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(C(=O)NC)=C1OC)C(=O)[O-]	REAL300017791503	0	40	-1.0	-54.56	363.50	3.36	-51.20
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)OCC)=C(C)C=C1F)C(=O)[O-]	REAL300017791504	0	41	-1.0	-52.78	365.29	5.60	-47.18
C=CC[C@@H](NS(=O)(=O)CCC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300017791505	0	35	-1.0	-54.36	330.63	5.52	-48.84
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)OCC)=CC=C1F)C(=O)[O-]	REAL300017791506	0	38	-1.0	-58.98	351.13	5.17	-53.81
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017791507	0	39	-1.0	-58.03	342.98	6.93	-51.10
C=CC[C@@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)NCCC)C=C1)C(=O)[O-]	REAL300017791508	0	43	-1.0	-54.51	387.68	1.32	-53.19
C=CC[C@@H](NS(=O)(=O)CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017791509	0	32	-1.0	-55.22	309.12	4.78	-50.44
C=CC[C@@H](NS(=O)(=O)C1=CN(C)C(C(=O)C(=O)OCC)=C1)C(=O)[O-]	REAL300017791510	0	41	-1.0	-52.25	371.51	4.75	-47.50
C=CC[C@@H](NS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017791511	0	33	-1.0	-57.58	314.61	4.45	-53.13
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(F)F)C=C1)C(=O)[O-]	REAL300017791512	0	32	-1.0	-52.63	300.96	4.39	-48.24
C=CC[C@@H](NS(=O)(=O)C1=CC=C(Cl)N=C1C)C(=O)[O-]	REAL300017791513	0	31	-1.0	-48.06	292.90	2.97	-45.09
C=CC[C@@H](NS(=O)(=O)C1=C(Br)N(C)C(C)=N1)C(=O)[O-]	REAL300017791514	0	32	-1.0	-57.27	310.09	3.07	-54.20
C=CC[C@@H]([N-]S(=O)(=O)C1=C(Br)N(C)C(C)=N1)C(=O)[O-]	REAL300017791514	1	31	-2.0	-141.83	300.71	3.40	-138.43
C=CC[C@@H](NS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017791515	0	30	-1.0	-46.51	291.99	2.37	-44.14
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(C(=O)N(C)CC)=C1)C(=O)[O-]	REAL300017791516	0	42	-1.0	-58.55	362.51	4.38	-54.17
C=CC[C@@H]([N-]S(=O)(=O)C1=C(Br)C=C(C(=O)OC)S1)C(=O)[O-]	REAL300017791517	0	31	-2.0	-122.18	328.30	4.31	-117.87
C=CC[C@@H](NS(=O)(=O)C1=C(Br)C=C(C(=O)OC)S1)C(=O)[O-]	REAL300017791517	1	32	-1.0	-51.15	326.40	3.39	-47.76
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C=C1F)C(=O)[O-]	REAL300017791518	0	35	-1.0	-50.79	328.98	4.28	-46.51
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1OC)C(=O)[O-]	REAL300017791519	0	40	-1.0	-57.05	366.39	2.94	-54.11
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C)C(C(=O)OC(C)C)=C1)C(=O)[O-]	REAL300017791520	0	44	-1.0	-51.36	381.71	6.34	-45.02
C=CC[C@@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)CCC)C=C1)C(=O)[O-]	REAL300017791521	0	41	-1.0	-56.89	372.19	2.74	-54.15
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=C(OCCOC)C(Cl)=C1)C(=O)[O-]	REAL300017791522	0	40	-1.0	-49.26	389.77	4.23	-45.03
C=CC[C@@H](NS(=O)(=O)CC1(C(=O)OC)CCCC1)C(=O)[O-]	REAL300017791523	0	41	-1.0	-61.74	342.29	4.59	-57.15
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(COC)=C1)C(=O)[O-]	REAL300017791524	0	36	-1.0	-51.71	340.66	3.74	-47.97
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C)=C1)C(=O)[O-]	REAL300017791525	0	35	-1.0	-49.51	323.23	5.03	-44.48
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C(=O)[O-]	REAL300017791526	0	40	-1.0	-52.07	373.94	6.89	-45.18
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(CC(=O)OC)=C1)C(=O)[O-]	REAL300017791527	0	38	-1.0	-59.50	345.52	4.96	-54.54
C=CC[C@@H](NS(=O)(=O)CCC1=CC=CC=C1Br)C(=O)[O-]	REAL300017791528	0	35	-1.0	-57.13	330.10	5.43	-51.70
C=CC[C@@H](NS(=O)(=O)CC1(C(=O)OC)CCC1)C(=O)[O-]	REAL300017791529	0	38	-1.0	-60.79	331.04	3.89	-56.90
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)S1)C(=O)[O-]	REAL300017791530	0	29	-1.0	-50.48	301.83	3.75	-46.73
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C)C(I)=C1)C(=O)[O-]	REAL300017791531	0	32	-1.0	-50.62	313.91	5.16	-45.46
C=CC[C@@H](NS(=O)(=O)C1=CC(COC)=CC(C(=O)OC)=C1)C(=O)[O-]	REAL300017791532	0	42	-1.0	-54.67	378.70	3.88	-50.79
C=CC[C@@H](NS(=O)(=O)C1=CC(COC)=CC(C(=O)OCC)=C1)C(=O)[O-]	REAL300017791533	0	45	-1.0	-54.09	400.32	4.82	-49.27
C=CC[C@@H](NS(=O)(=O)CC1(C(=O)OC)CCCCC1)C(=O)[O-]	REAL300017791534	0	44	-1.0	-60.56	355.16	5.00	-55.56
C=CC[C@@H](NS(=O)(=O)C1=C(OC)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017791535	0	37	-1.0	-58.02	337.30	4.57	-53.45
C=CC[C@@H]([N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017791536	0	30	-2.0	-144.82	289.10	2.87	-141.95
C=CC[C@@H](NS(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017791536	1	31	-1.0	-60.82	296.85	2.55	-58.27
C=CC[C@@H](NS(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1)C(=O)[O-]	REAL300017791537	0	42	-1.0	-58.79	368.41	7.36	-51.43
C=CC[C@@H](NS(=O)(=O)CC1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017791538	0	32	-1.0	-54.29	324.05	5.21	-49.08
C=CC[C@@H](NS(=O)(=O)CC1=CC=CC(F)=C1Br)C(=O)[O-]	REAL300017791539	0	32	-1.0	-54.69	314.93	4.80	-49.89
C=CC[C@@H](NS(=O)(=O)C1=C(Br)C=CC(OC)=C1F)C(=O)[O-]	REAL300017791540	0	33	-1.0	-55.66	313.58	3.63	-52.03
C=CC[C@@H]([N-]S(=O)(=O)C1=C(Br)C=CC(OC)=C1F)C(=O)[O-]	REAL300017791540	1	32	-2.0	-134.19	309.07	4.11	-130.08
C=CC[C@@H](NS(=O)(=O)CC1=C(C)C=C(C#N)C=C1C)C(=O)[O-]	REAL300017791541	0	39	-1.0	-55.41	342.97	5.84	-49.57
C=CC[C@@H](NS(=O)(=O)C=CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017791542	0	33	-1.0	-53.59	315.91	5.18	-48.41
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017791543	0	31	-2.0	-97.70	313.60	4.22	-93.48
C=CC[C@@H]([N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017791543	1	30	-3.0	-189.91	304.72	4.62	-185.29
C=CC[C@@H](NS(=O)(=O)C1=C(C)OC(C(N)=O)=C1)C(=O)[O-]	REAL300017791544	0	33	-1.0	-59.73	307.80	-1.00	-60.73
C=CC[C@@H](NS(=O)(=O)C1=CC(CC(=O)[O-])=CC(OC)=C1OC)C(=O)[O-]	REAL300017791545	0	42	-2.0	-111.56	375.68	4.76	-106.80
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC)C(=O)[O-]	REAL300017791546	0	35	-2.0	-98.90	325.07	4.00	-94.90
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017791547	0	31	-2.0	-102.21	301.10	4.13	-98.08
C=CC[C@@H](NS(=O)(=O)CC1=NOC2=C1CCCC2)C(=O)[O-]	REAL300017791548	0	38	-1.0	-61.09	330.77	4.21	-56.88
C=CC[C@@H](NS(=O)(=O)C1=CSC=C1C(F)F)C(=O)[O-]	REAL300017791549	0	29	-1.0	-60.67	276.57	3.09	-57.58
C=CC[C@@H](NS(=O)(=O)CCC1=CC=CC(F)=C1)C(=O)[O-]	REAL300017791550	0	35	-1.0	-54.48	320.07	5.09	-49.39
C=CC[C@@H](NS(=O)(=O)C1=C(C)N(CC2=CC=CC=C2)N=C1C)C(=O)[O-]	REAL300017791551	0	45	-1.0	-54.89	379.76	6.23	-48.66
C=CC[C@@H](NS(=O)(=O)C1=CC=CC2=CC=NC=C21)C(=O)[O-]	REAL300017791552	0	34	-1.0	-56.52	303.23	3.89	-52.63
C=CC[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCN2C(C)=O)C(=O)[O-]	REAL300017791553	0	49	-1.0	-59.86	395.49	5.99	-53.87
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)OC)=CN1C)C(=O)[O-]	REAL300017791554	0	36	-1.0	-51.51	326.58	3.67	-47.84
C=CC[C@@H](NS(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1)C(=O)[O-]	REAL300017791555	0	43	-1.0	-53.81	364.12	3.60	-50.21
C=CC[C@@H](NS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1)C(=O)[O-]	REAL300017791556	0	44	-1.0	-64.62	379.20	6.17	-58.45
C=CC[C@@H](NS(=O)(=O)C1=CC=C2CCN(C(=O)CC)C2=C1)C(=O)[O-]	REAL300017791557	0	43	-1.0	-74.35	369.35	5.46	-68.89
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OC2=CC=C(SC)C=C2)C=C1)C(=O)[O-]	REAL300017791558	0	44	-1.0	-53.47	397.44	7.38	-46.09
C=CC[C@@H](NS(=O)(=O)C1=CC=NN1CC1CCC1)C(=O)[O-]	REAL300017791559	0	39	-1.0	-49.19	329.80	4.28	-44.91
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791560	0	33	-3.0	-174.18	325.41	4.64	-169.54
C=CC[C@@H](NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1O)C(=O)[O-]	REAL300017791561	0	35	-2.0	-100.37	325.38	3.28	-97.09
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-])C(=O)[O-]	REAL300017791562	0	31	-3.0	-182.93	303.22	2.77	-180.16
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O)C(=O)[O-]	REAL300017791562	1	32	-2.0	-112.78	306.35	1.93	-110.85
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1)C(=O)[O-]	REAL300017791563	0	30	-2.0	-108.24	293.43	2.18	-106.06
C=CC[C@@H](NS(=O)(=O)C1=C(C)NN=C1C(=O)[O-])C(=O)[O-]	REAL300017791564	0	31	-2.0	-111.01	288.03	1.90	-109.11
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1C)C(=O)[O-]	REAL300017791565	0	34	-2.0	-115.44	313.56	4.94	-110.50
C=CC[C@@H](NS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791566	0	28	-2.0	-101.54	294.97	3.07	-98.47
C=CC[C@@H](NS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1)C(=O)[O-]	REAL300017791567	0	35	-1.0	-52.38	336.28	4.46	-47.92
C=CC[C@@H](NS(=O)(=O)C1=CC=C2NC(=O)COC2=C1)C(=O)[O-]	REAL300017791568	0	35	-1.0	-52.65	319.51	0.74	-51.91
C=CC[C@@H]([N-]S(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017791569	0	25	-2.0	-129.94	266.14	2.46	-127.48
C=CC[C@@H](NS(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017791569	1	26	-1.0	-52.71	270.43	2.30	-50.41
C=CC[C@@H](NS(=O)(=O)C1=CC(F)=C(OC)C(F)=C1)C(=O)[O-]	REAL300017791570	0	33	-1.0	-48.22	314.67	3.06	-45.16
C=CC[C@@H](NS(=O)(=O)C1=CC(F)=C(OC)C=C1F)C(=O)[O-]	REAL300017791571	0	33	-1.0	-52.86	310.08	2.96	-49.90
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OCCCCC)C(C(C)C)=C1)C(=O)[O-]	REAL300017791572	0	54	-1.0	-53.14	443.01	8.14	-45.00
C=CC[C@@H](NS(=O)(=O)C1=CC(C)=C(OC)C=C1C(C)C)C(=O)[O-]	REAL300017791573	0	45	-1.0	-57.12	362.98	5.01	-52.11
C=CC[C@@H](NS(=O)(=O)C1=CC(F)=CC=C1OC(C)C)C(=O)[O-]	REAL300017791574	0	39	-1.0	-57.65	343.60	5.06	-52.59
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OCCOCC)C(C(C)C)=C1)C(=O)[O-]	REAL300017791575	0	52	-1.0	-55.47	434.00	5.99	-49.48
C=CC[C@@H](NS(=O)(=O)C1=CC=CC2=C1OC(C)C2)C(=O)[O-]	REAL300017791576	0	37	-1.0	-59.26	317.06	3.85	-55.41
C=CC[C@@H](NS(=O)(=O)C1=CN=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017791577	0	37	-1.0	-51.06	338.34	3.20	-47.86
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1)C(=O)[O-]	REAL300017791578	0	37	-1.0	-55.40	336.81	5.73	-49.67
C=CC[C@@H](NS(=O)(=O)C1=C(F)C=CC(F)=C1OC)C(=O)[O-]	REAL300017791579	0	33	-1.0	-54.86	303.60	4.14	-50.72
C=CC[C@@H]([N-]S(=O)(=O)C1=C(F)C=CC(F)=C1OC)C(=O)[O-]	REAL300017791579	1	32	-2.0	-134.87	300.06	4.58	-130.29
C=CC[C@@H](NS(=O)(=O)C1=C(C)SC(C)=C1Br)C(=O)[O-]	REAL300017791580	0	32	-1.0	-53.77	310.22	4.83	-48.94
C=CC[C@@H](NS(=O)(=O)C1=C(Cl)C=C(C)C=C1Br)C(=O)[O-]	REAL300017791581	0	32	-1.0	-53.77	313.03	5.50	-48.27
C=CC[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CCC2C)C(=O)[O-]	REAL300017791582	0	46	-1.0	-71.59	377.43	5.55	-66.04
C=CC[C@@H](NS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2)C(=O)[O-]	REAL300017791583	0	35	-1.0	-57.24	318.85	4.03	-53.21
C=CC[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CC2C)C(=O)[O-]	REAL300017791584	0	43	-1.0	-63.80	367.95	5.13	-58.67
C=CC[C@@H](NS(=O)(=O)C1=CC(Br)=NN1C)C(=O)[O-]	REAL300017791585	0	29	-1.0	-47.05	291.27	1.68	-45.37
C=CC[C@@H](NS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017791586	0	31	-1.0	-48.13	302.73	2.66	-45.47
C=CC[C@@H](NS(=O)(=O)C1=C2N=CC=CN2N=C1C)C(=O)[O-]	REAL300017791587	0	34	-1.0	-62.11	307.06	3.05	-59.06
C=CC[C@@H](NS(=O)(=O)C1=CNC2=CC(Br)=CC=C12)C(=O)[O-]	REAL300017791588	0	33	-1.0	-52.51	323.04	4.07	-48.44
C=CC[C@@H](NS(=O)(=O)C1=CC2=CC=CC=C2S1)C(=O)[O-]	REAL300017791589	0	32	-1.0	-55.15	307.98	4.99	-50.16
C=CC[C@@H](NS(=O)(=O)C1=CNC2=C(Br)C=CC=C12)C(=O)[O-]	REAL300017791590	0	33	-1.0	-52.57	323.20	4.05	-48.52
C=CC[C@@H](NS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12)C(=O)[O-]	REAL300017791591	0	32	-1.0	-64.49	314.67	3.27	-61.22
C=CC[C@@H](NS(=O)(=O)C1=C(C)C=C(C)C(F)=C1C)C(=O)[O-]	REAL300017791592	0	38	-1.0	-49.70	320.31	5.72	-43.98
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(OC)=C1OC)C(=O)[O-]	REAL300017791593	0	37	-1.0	-54.29	325.16	3.44	-50.85
C=CC[C@@H](NS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1)C(=O)[O-]	REAL300017791594	0	38	-1.0	-63.31	336.87	0.73	-62.58
C=CC[C@@H](NS(=O)(=O)C1=CC=C(Br)C(C#N)=C1)C(=O)[O-]	REAL300017791595	0	30	-1.0	-52.27	309.07	4.41	-47.86
C=CC[C@@H](NS(=O)(=O)C1=C(F)C=CC(OC)=C1OC)C(=O)[O-]	REAL300017791596	0	37	-1.0	-58.27	326.61	3.81	-54.46
C=CC[C@@H]([N-]S(=O)(=O)C1=CC(C(=O)OC)=C(Br)O1)C(=O)[O-]	REAL300017791597	0	31	-2.0	-118.72	318.74	3.32	-115.40
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)OC)=C(Br)O1)C(=O)[O-]	REAL300017791597	1	32	-1.0	-50.60	328.64	2.94	-47.66
C=CC[C@@H](NS(=O)(=O)C1=CC=C(I)S1)C(=O)[O-]	REAL300017791598	0	26	-1.0	-51.05	289.71	3.73	-47.32
C=CC[C@@H](NS(=O)(=O)C1=CN(C)N=C1C1CCCC1)C(=O)[O-]	REAL300017791599	0	42	-1.0	-52.92	352.02	4.24	-48.68
C=CC[C@@H](NS(=O)(=O)C1=C(C#N)SC2=CC=CC=C21)C(=O)[O-]	REAL300017791600	0	33	-1.0	-54.54	317.54	5.40	-49.14
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791601	0	35	-2.0	-97.24	341.03	4.63	-92.61
C=CC[C@@H](NC(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017791602	0	31	-1.0	-53.44	302.23	7.45	-45.99
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OC(F)F)C=C1)C(=O)[O-]	REAL300017791603	0	33	-1.0	-53.17	307.78	3.10	-50.07
C=CC[C@@H](NS(=O)(=O)C1=CNC2=CC=C(Br)C=C12)C(=O)[O-]	REAL300017791604	0	33	-1.0	-54.54	323.04	4.07	-50.47
C=CC[C@@H](NS(=O)(=O)C1=C(F)C=CC2=C1OCO2)C(=O)[O-]	REAL300017791605	0	32	-1.0	-58.23	296.56	2.69	-55.54
C=CC[C@@H]([N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2)C(=O)[O-]	REAL300017791605	1	31	-2.0	-142.02	291.47	2.93	-139.09
C=CC[C@@H](NS(=O)(=O)C1=C2N=NN(C)C2=CC=C1)C(=O)[O-]	REAL300017791606	0	34	-1.0	-55.20	314.10	2.00	-53.20
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-])C(=O)[O-]	REAL300017791607	0	29	-2.0	-105.51	308.50	3.25	-102.26
C=CC[C@@H](NS(=O)(=O)C1=CC(Br)=C(C)C=C1C)C(=O)[O-]	REAL300017791608	0	35	-1.0	-55.14	320.36	5.51	-49.63
C=CC[C@@H](NS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1)C(=O)[O-]	REAL300017791609	0	35	-1.0	-49.49	337.00	4.65	-44.84
C=CC[C@@H](NS(=O)(=O)C1=C2C=COC2=C(F)C=C1)C(=O)[O-]	REAL300017791610	0	32	-1.0	-52.37	301.20	3.87	-48.50
C=CC[C@@H](NS(=O)(=O)C1=CN(C)N=C1C1CCC1)C(=O)[O-]	REAL300017791611	0	39	-1.0	-52.95	337.98	3.76	-49.19
C=CC[C@@H](NS(=O)(=O)C1=CC(C(C)C)=CC=C1C(C)C)C(=O)[O-]	REAL300017791612	0	47	-1.0	-58.34	371.92	6.89	-51.45
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1)C(=O)[O-]	REAL300017791613	0	35	-1.0	-50.21	340.01	5.38	-44.83
C=CC[C@@H](NS(=O)(=O)C1=CN(CC2CCC2)N=C1)C(=O)[O-]	REAL300017791614	0	39	-1.0	-51.14	343.47	4.17	-46.97
C=CC[C@@H](NS(=O)(=O)C1=C(C2CC2)C=CS1)C(=O)[O-]	REAL300017791615	0	33	-1.0	-55.45	306.06	4.75	-50.70
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1)C(=O)[O-]	REAL300017791616	0	40	-1.0	-56.76	366.81	6.43	-50.33
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(C)(C)C(N)=O)C=C1)C(=O)[O-]	REAL300017791617	0	42	-1.0	-60.03	358.34	1.93	-58.10
C=CC[C@@H](NS(=O)(=O)C1=C(OC)C=CC2=CC=CN=C21)C(=O)[O-]	REAL300017791618	0	38	-1.0	-71.76	332.34	4.91	-66.85
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)OC)=NN1C)C(=O)[O-]	REAL300017791619	0	35	-1.0	-51.92	325.63	1.90	-50.02
C=CC[C@@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017791620	0	33	-1.0	-47.25	325.01	4.87	-42.38
C=CC[C@@H](NS(=O)(=O)C1=CC2=CC=C(C(=O)OC)C=C2C=C1)C(=O)[O-]	REAL300017791621	0	41	-1.0	-55.04	369.18	6.43	-48.61
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(C(F)(F)CC(F)(F)F)=C1)C(=O)[O-]	REAL300017791622	0	38	-1.0	-52.97	357.58	6.12	-46.85
C=CC[C@@H](NS(=O)(=O)C1=CC=NN1C(C)(C)C)C(=O)[O-]	REAL300017791623	0	38	-1.0	-49.61	311.16	3.35	-46.26
C=CC[C@@H](NS(=O)(=O)C1=CN(C(C)(C)C)N=C1)C(=O)[O-]	REAL300017791624	0	38	-1.0	-51.34	333.80	3.26	-48.08
C=CC[C@@H](NS(=O)(=O)C1=CN=C(C(F)(F)F)C(C)=C1)C(=O)[O-]	REAL300017791625	0	34	-1.0	-46.72	319.54	3.34	-43.38
C=CC[C@@H](NS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017791626	0	32	-1.0	-48.59	313.98	4.60	-43.99
C=CC[C@@H](NS(=O)(=O)C1=C(C(F)(F)F)SC=C1)C(=O)[O-]	REAL300017791627	0	29	-1.0	-51.80	285.52	3.89	-47.91
C=CC[C@@H](NS(=O)(=O)C1=CSC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017791628	0	29	-1.0	-51.63	300.61	3.64	-47.99
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1)C(=O)[O-]	REAL300017791629	0	32	-1.0	-46.67	320.46	4.94	-41.73
C=CC[C@@H](NS(=O)(=O)C1=CC=CC=C1C(F)F)C(=O)[O-]	REAL300017791630	0	32	-1.0	-53.05	284.97	4.71	-48.34
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(C(=O)CCC)=C1)C(=O)[O-]	REAL300017791631	0	40	-1.0	-58.12	353.14	5.56	-52.56
C=CC[C@@H](NS(=O)(=O)C1=CC2=CC=CC=C2CCC1)C(=O)[O-]	REAL300017791632	0	40	-1.0	-55.66	337.22	6.59	-49.07
C=CC[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C)C(=O)[O-]	REAL300017791633	0	39	-1.0	-64.17	349.00	5.19	-58.98
C=CC[C@@H](NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1)C(=O)[O-]	REAL300017791634	0	35	-1.0	-51.47	331.23	4.54	-46.93
C=CC[C@@H](NS(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F)C(=O)[O-]	REAL300017791635	0	34	-1.0	-42.22	326.16	4.08	-38.14
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)C(F)(F)OC)C=C1)C(=O)[O-]	REAL300017791636	0	39	-1.0	-50.49	364.73	4.29	-46.20
C=CC[C@@H](NS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1)C(=O)[O-]	REAL300017791637	0	38	-1.0	-59.49	342.72	3.48	-56.01
C=CC[C@@H](NS(=O)(=O)C1=CSC=C1C(F)(F)F)C(=O)[O-]	REAL300017791638	0	29	-1.0	-55.50	281.89	3.20	-52.30
C=CC[C@@H](NS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017791639	0	32	-1.0	-54.70	294.10	4.31	-50.39
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)OC)=C(C)S1)C(=O)[O-]	REAL300017791640	0	35	-1.0	-50.26	334.20	3.87	-46.39
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C2CC2)C=C1F)C(=O)[O-]	REAL300017791641	0	36	-1.0	-45.00	322.17	5.73	-39.27
C=CC[C@@H](NS(=O)(=O)C1=CC2=C(Br)C=NC=C2S1)C(=O)[O-]	REAL300017791642	0	31	-1.0	-48.86	323.47	3.78	-45.08
C=CC[C@@H](NS(=O)(=O)C1=CC=NN1C1CCCC1)C(=O)[O-]	REAL300017791643	0	39	-1.0	-49.37	330.30	3.96	-45.41
C=CC[C@@H](NS(=O)(=O)C1=CC=NN1C(C)CC)C(=O)[O-]	REAL300017791644	0	38	-1.0	-48.57	323.52	3.20	-45.37
C=CC[C@@H](NS(=O)(=O)C1=CC=C(NC(=O)NC)C=C1)C(=O)[O-]	REAL300017791645	0	38	-1.0	-58.12	339.72	1.04	-57.08
C=CC[C@@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=CS1)C(=O)[O-]	REAL300017791646	0	32	-1.0	-58.33	323.49	0.03	-58.30
C=CC[C@@H](NS(=O)(=O)N(C)C1CCCCCC1)C(=O)[O-]	REAL300017791647	0	43	-1.0	-54.36	331.51	4.17	-50.19
C=CC[C@@H](NS(=O)(=O)C1=CC(F)=C(F)C=C1OC)C(=O)[O-]	REAL300017791648	0	33	-1.0	-53.22	309.49	3.51	-49.71
C=CC[C@@H](NS(=O)(=O)C1=CN(C)N=C1C1CCOCC1)C(=O)[O-]	REAL300017791649	0	43	-1.0	-52.60	361.94	2.48	-50.12
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(C(C)(F)F)=C1)C(=O)[O-]	REAL300017791650	0	35	-1.0	-51.66	321.78	5.05	-46.61
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(OC(F)F)=C1)C(=O)[O-]	REAL300017791651	0	33	-1.0	-52.95	308.03	3.09	-49.86
C=CC[C@@H](NS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300017791652	0	44	-1.0	-53.87	364.20	6.16	-47.71
C=CC[C@@H](NS(=O)(=O)C1=C(C)C=C(C)C2=CC=CN=C21)C(=O)[O-]	REAL300017791653	0	40	-1.0	-61.27	335.37	5.62	-55.65
C=CC[C@@H](NS(=O)(=O)N1CCC(C(F)(F)F)CC1)C(=O)[O-]	REAL300017791654	0	37	-1.0	-53.42	324.22	3.61	-49.81
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(COCC)=C1)C(=O)[O-]	REAL300017791655	0	39	-1.0	-54.80	345.73	4.20	-50.60
C=CC[C@@H](NS(=O)(=O)C1=CC2=C(Br)C=CC=C2S1)C(=O)[O-]	REAL300017791656	0	32	-1.0	-53.31	328.62	5.54	-47.77
C=CC[C@@H](NS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017791657	0	31	-2.0	-101.16	305.49	4.14	-97.02
C=CC[C@@H](NS(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791658	0	31	-2.0	-93.68	307.79	4.17	-89.51
C=CC[C@@H](NS(=O)(=O)C1=CC(C2=CC=CC=C2)=NN1C)C(=O)[O-]	REAL300017791659	0	39	-1.0	-50.65	349.20	4.73	-45.92
C=CC[C@@H](NS(=O)(=O)C1=CN(C2CCCCC2)N=C1)C(=O)[O-]	REAL300017791660	0	42	-1.0	-53.52	356.00	4.47	-49.05
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017791661	0	40	-1.0	-51.74	357.19	6.38	-45.36
C=CC[C@@H](NS(=O)(=O)C1=CC(C)=C(Br)C(C)=C1)C(=O)[O-]	REAL300017791662	0	35	-1.0	-50.31	326.23	5.27	-45.04
C=CC[C@@H](NS(=O)(=O)C1=C(Cl)N(CC)N=C1)C(=O)[O-]	REAL300017791663	0	32	-1.0	-51.62	309.19	2.41	-49.21
C=CC[C@@H](NS(=O)(=O)C=CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017791664	0	33	-1.0	-53.42	319.93	5.26	-48.16
C=CC[C@@H](NS(=O)(=O)C1=CC2=C(SC(C(=O)OC)=C2)S1)C(=O)[O-]	REAL300017791665	0	35	-1.0	-51.70	354.43	4.76	-46.94
C=CC[C@@H]([N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F)C(=O)[O-]	REAL300017791666	0	28	-2.0	-131.83	291.84	4.74	-127.09
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C(=O)[O-]	REAL300017791667	0	31	-1.0	-47.43	310.31	2.81	-44.62
C=CC[C@@H]([N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C(=O)[O-]	REAL300017791667	1	30	-2.0	-121.62	303.04	3.12	-118.50
C=CC[C@@H](NS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21)C(=O)[O-]	REAL300017791668	0	34	-1.0	-61.21	326.46	4.74	-56.47
C=CC[C@@H](NS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21)C(=O)[O-]	REAL300017791669	0	34	-1.0	-56.96	319.99	4.44	-52.52
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C)C2=CC=CC=C21)C(=O)[O-]	REAL300017791670	0	38	-1.0	-57.39	325.68	6.30	-51.09
C=CC[C@@H](NS(=O)(=O)C1=C(OC)C=CC(Br)=C1F)C(=O)[O-]	REAL300017791671	0	33	-1.0	-56.08	318.65	4.57	-51.51
C=CC[C@@H]([N-]S(=O)(=O)C1=C(OC)C=CC(Br)=C1F)C(=O)[O-]	REAL300017791671	1	32	-2.0	-138.40	311.95	4.72	-133.68
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OCCF)C=C1)C(=O)[O-]	REAL300017791672	0	36	-1.0	-55.82	326.70	3.88	-51.94
C=CC[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)C(=O)N2C)C(=O)[O-]	REAL300017791673	0	43	-1.0	-52.49	372.92	5.00	-47.49
C=CC[C@@H](NS(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C(=O)[O-]	REAL300017791674	0	29	-1.0	-47.83	296.41	4.14	-43.69
C=CC[C@@H]([N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C(=O)[O-]	REAL300017791674	1	28	-2.0	-123.96	289.54	4.45	-119.51
C=CC[C@@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=C(C)O1)C(=O)[O-]	REAL300017791675	0	35	-1.0	-61.00	333.62	-0.14	-61.14
C=CC[C@@H](NS(=O)(=O)C1=CN(C)N=C1C1=CC=CC=C1)C(=O)[O-]	REAL300017791676	0	39	-1.0	-54.65	339.08	4.86	-49.79
C=CC[C@@H](NS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1)C(=O)[O-]	REAL300017791677	0	35	-1.0	-57.20	341.38	0.97	-56.23
C=CC[C@@H](NS(=O)(=O)C=CC1=CC=CC(Br)=C1)C(=O)[O-]	REAL300017791678	0	33	-1.0	-52.40	323.20	5.35	-47.05
C=CC[C@@H](NS(=O)(=O)C=CC1=CC=C(Br)C=C1)C(=O)[O-]	REAL300017791679	0	33	-1.0	-52.21	322.96	5.37	-46.84
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C2CC2)S1)C(=O)[O-]	REAL300017791680	0	33	-1.0	-54.13	313.13	4.88	-49.25
C=CC[C@@H](NS(=O)(=O)N1CCCCC1C(=O)OC)C(=O)[O-]	REAL300017791681	0	40	-1.0	-57.80	322.14	3.81	-53.99
C=CC[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C)C(=O)[O-]	REAL300017791682	0	51	-1.0	-55.01	398.48	7.69	-47.32
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017791683	0	32	-1.0	-48.82	314.24	4.33	-44.49
C=CC[C@@H](NS(=O)(=O)C(C)=CC1=CC=C(OC)C=C1)C(=O)[O-]	REAL300017791684	0	40	-1.0	-54.18	343.36	4.57	-49.61
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C=CC(=O)OC)C=C1)C(=O)[O-]	REAL300017791685	0	39	-1.0	-55.02	355.41	5.40	-49.62
C=CC[C@@H](NS(=O)(=O)C1=NNC(C(=O)OCC)=C1)C(=O)[O-]	REAL300017791686	0	35	-1.0	-53.47	327.97	1.43	-52.04
C=CC[C@@H](NS(=O)(=O)C1=CC(C(=O)OCC)=N[N-]1)C(=O)[O-]	REAL300017791686	1	34	-2.0	-100.47	326.44	1.21	-99.26
C=CC[C@@H](NS(=O)(=O)C1=N[N-]C(C(=O)OCC)=C1)C(=O)[O-]	REAL300017791686	1	34	-2.0	-100.42	326.54	1.22	-99.20
C=CC[C@@H](NS(=O)(=O)C1=C(OC)C(OC)=CS1)C(=O)[O-]	REAL300017791687	0	34	-1.0	-55.49	311.16	1.10	-54.39
C=CC[C@@H](NS(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C(=O)[O-]	REAL300017791688	0	41	-1.0	-52.97	328.14	3.96	-49.01
C=CC[C@@H](NS(=O)(=O)N(C)CCC1=CC=CC=C1)C(=O)[O-]	REAL300017791689	0	40	-1.0	-52.93	348.18	5.37	-47.56
C=CC[C@@H](NC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)[O-]	REAL300017791690	0	40	-1.0	-59.76	344.29	10.53	-49.23
C=CC[C@@H](NC(=O)N1CCC(CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300017791691	0	46	-1.0	-56.18	365.32	9.96	-46.22
C=CC[C@@H](NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-]	REAL300017791692	0	47	-1.0	-53.72	369.56	6.55	-47.17
C=CC[C@@H](NC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)OC(C)(C)C)C(=O)[O-]	REAL300017791693	0	48	-1.0	-58.62	383.62	7.07	-51.55
C=CC[C@@H](NS(=O)(=O)C1=C(F)C=CC(Br)=C1OC)C(=O)[O-]	REAL300017791694	0	33	-1.0	-54.39	317.79	4.72	-49.67
C=CC[C@@H]([N-]S(=O)(=O)C1=C(F)C=CC(Br)=C1OC)C(=O)[O-]	REAL300017791694	1	32	-2.0	-134.62	314.27	5.16	-129.46
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F)C(=O)[O-]	REAL300017791695	0	33	-1.0	-57.18	310.02	3.73	-53.45
C=CC[C@@H](NS(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1)C(=O)[O-]	REAL300017791696	0	33	-1.0	-56.09	313.99	3.17	-52.92
C=CC[C@@H](NS(=O)(=O)C1=C2C=CC=CC2=NN1C)C(=O)[O-]	REAL300017791697	0	35	-1.0	-51.81	312.71	3.46	-48.35
C=CC[C@@H](NS(=O)(=O)C1=CC=C2C(=C1)C=CN2C)C(=O)[O-]	REAL300017791698	0	36	-1.0	-56.65	322.53	5.27	-51.38
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F)C(=O)[O-]	REAL300017791699	0	32	-1.0	-52.92	294.64	4.93	-47.99
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1)C(=O)[O-]	REAL300017791700	0	38	-1.0	-51.16	347.43	4.01	-47.15
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=C(Cl)S1)C(=O)[O-]	REAL300017791701	0	26	-1.0	-47.02	294.63	3.64	-43.38
C=CC[C@@H]([N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1)C(=O)[O-]	REAL300017791701	1	25	-2.0	-120.06	287.10	3.96	-116.10
C=CC[C@@H](NS(=O)(=O)C1=C(C)N(C2=CC=CC=C2)N=C1C)C(=O)[O-]	REAL300017791702	0	42	-1.0	-51.80	357.12	5.79	-46.01
C=CC[C@@H](NS(=O)(=O)C1=CC(C)=C2C(=C1)C(C)(C)C(=O)N2C)C(=O)[O-]	REAL300017791703	0	46	-1.0	-52.69	387.18	5.42	-47.27
C=CC[C@@H](NS(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21)C(=O)[O-]	REAL300017791704	0	32	-1.0	-52.04	323.53	4.88	-47.16
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1)C(=O)[O-]	REAL300017791705	0	34	-1.0	-52.65	320.19	4.15	-48.50
C=CC[C@@H](NS(=O)(=O)N1CCC[C@H]1C(=O)OC)C(=O)[O-]	REAL300017791706	0	37	-1.0	-56.62	317.99	2.55	-54.07
C=CC[C@@H](NS(=O)(=O)C1=C(I)C=CS1)C(=O)[O-]	REAL300017791707	0	26	-1.0	-52.94	276.45	3.12	-49.82
C=CC[C@@H]([N-]S(=O)(=O)C1=C(I)C=CS1)C(=O)[O-]	REAL300017791707	1	25	-2.0	-127.15	278.60	3.98	-123.17
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017791708	0	40	-1.0	-57.23	358.93	6.44	-50.79
C=CC[C@@H](NS(=O)(=O)C1=CC=CC=C1C(C)(F)F)C(=O)[O-]	REAL300017791709	0	35	-1.0	-65.30	299.46	4.70	-60.60
C=CC[C@@H](NS(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1)C(=O)[O-]	REAL300017791710	0	34	-1.0	-51.54	323.42	2.11	-49.43
C=CC[C@@H](NS(=O)(=O)C1=CC=C(Cl)C2=NSN=C21)C(=O)[O-]	REAL300017791711	0	30	-1.0	-44.38	308.40	2.30	-42.08
C=CC[C@@H](NS(=O)(=O)C1=CN=C(Cl)C=C1C)C(=O)[O-]	REAL300017791712	0	31	-1.0	-51.73	293.29	2.93	-48.80
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(OCC(=C)C)=C1)C(=O)[O-]	REAL300017791713	0	40	-1.0	-53.49	351.87	5.13	-48.36
C=CC[C@@H](NS(=O)(=O)C1=CN(CC)N=C1C1CC1)C(=O)[O-]	REAL300017791714	0	39	-1.0	-53.31	345.88	4.16	-49.15
C=CC[C@@H](NS(=O)(=O)C1=C(C)C=CC2=NSN=C21)C(=O)[O-]	REAL300017791715	0	33	-1.0	-63.51	307.78	2.96	-60.55
C=CC[C@@H](NS(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1)C(=O)[O-]	REAL300017791716	0	35	-1.0	-52.34	331.14	6.30	-46.04
C=CC[C@@H](NS(=O)(=O)N1CCC(OC(C)=O)C1)C(=O)[O-]	REAL300017791717	0	37	-1.0	-54.33	327.28	2.64	-51.69
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017791718	0	39	-1.0	-51.90	359.46	7.45	-44.45
C=CC[C@@H](NS(=O)(=O)C1=CC=C(Br)C(CC)=C1)C(=O)[O-]	REAL300017791719	0	35	-1.0	-50.57	327.83	5.39	-45.18
C=CC[C@@H](NS(=O)(=O)C1=CC(C)=NN1C1CCCC1)C(=O)[O-]	REAL300017791720	0	42	-1.0	-49.27	352.10	4.55	-44.72
C=CC[C@@H](NS(=O)(=O)C1=CC(CCOC)=CC=C1OC)C(=O)[O-]	REAL300017791721	0	43	-1.0	-59.54	373.50	3.90	-55.64
C=CC[C@@H](NS(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl)C(=O)[O-]	REAL300017791722	0	35	-1.0	-54.40	325.90	6.30	-48.10
C=CC[C@@H](NS(=O)(=O)C1=C2COCCC2=NN1C)C(=O)[O-]	REAL300017791723	0	37	-1.0	-50.06	317.32	1.15	-48.91
C=CC[C@@H](NS(=O)(=O)C1=CC(Br)=C2OCCOC2=C1)C(=O)[O-]	REAL300017791724	0	35	-1.0	-52.30	333.39	3.35	-48.95
C=CC[C@@H](NS(=O)(=O)N1CCC(COC(C)=O)CC1)C(=O)[O-]	REAL300017791725	0	43	-1.0	-57.14	363.92	4.27	-52.87
C=CC[C@@H](NS(=O)(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)OC)C(=O)[O-]	REAL300017791726	0	43	-1.0	-64.36	375.79	4.15	-60.21
C=CC[C@@H](NS(=O)(=O)N1CCN(CC(F)F)CC1)C(=O)[O-]	REAL300017791727	0	39	-1.0	-53.76	325.02	1.08	-52.68
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OC)N=C1C)C(=O)[O-]	REAL300017791728	0	35	-1.0	-50.41	308.50	0.99	-49.42
C=CC[C@@H](NS(=O)(=O)C1=CC(C)=CN=C1OC)C(=O)[O-]	REAL300017791729	0	35	-1.0	-46.46	314.10	1.39	-45.07
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1)C(=O)[O-]	REAL300017791730	0	44	-1.0	-53.57	370.40	3.90	-49.67
C=CC[C@@H](NS(=O)(=O)C1=CC(Cl)=CN=C1OC)C(=O)[O-]	REAL300017791731	0	32	-1.0	-42.31	309.40	1.24	-41.07
C=CC[C@@H](NS(=O)(=O)C1=CN=C(OC)C(C)=C1)C(=O)[O-]	REAL300017791732	0	35	-1.0	-49.65	315.94	0.94	-48.71
C=CC[C@@H](NS(=O)(=O)C1=CN(CC(C)C)N=C1)C(=O)[O-]	REAL300017791733	0	38	-1.0	-54.76	332.33	3.67	-51.09
C=CC[C@@H](NS(=O)(=O)C1=CN(C(C)C)N=C1C)C(=O)[O-]	REAL300017791734	0	38	-1.0	-52.25	328.71	3.15	-49.10
C=CC[C@@H](NS(=O)(=O)C1=CSC(C(F)(F)F)=N1)C(=O)[O-]	REAL300017791735	0	28	-1.0	-48.83	296.42	1.51	-47.32
C=CC[C@@H](NS(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017791736	0	33	-1.0	-51.35	332.87	5.68	-45.67
C=CC[C@@H](NS(=O)(=O)C1=CN=C(C(=O)OC)C(C)=C1)C(=O)[O-]	REAL300017791737	0	37	-1.0	-48.65	335.38	2.90	-45.75
C=CC[C@@H](NS(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017791738	0	32	-1.0	-58.37	304.10	5.45	-52.92
C=CC[C@@H](NS(=O)(=O)C1=CC=NN1C1=CC=CC=C1)C(=O)[O-]	REAL300017791739	0	36	-1.0	-51.73	320.53	4.83	-46.90
C=CC[C@@H](NS(=O)(=O)C1=C(C)N(C(C)C)N=C1)C(=O)[O-]	REAL300017791740	0	38	-1.0	-56.63	328.37	3.24	-53.39
C=CC[C@@H](NS(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1)C(=O)[O-]	REAL300017791741	0	36	-1.0	-53.47	328.62	5.70	-47.77
C=CC[C@@H](NS(=O)(=O)C1=CN=CC(C(F)F)=C1)C(=O)[O-]	REAL300017791742	0	31	-1.0	-53.62	297.85	2.63	-50.99
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2C)C=C1)C(=O)[O-]	REAL300017791743	0	43	-1.0	-51.85	377.38	7.09	-44.76
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1)C(=O)[O-]	REAL300017791744	0	36	-1.0	-55.04	330.28	5.76	-49.28
C=CC[C@@H](NS(=O)(=O)C1=CNC2=CC(Cl)=CC=C12)C(=O)[O-]	REAL300017791745	0	33	-1.0	-52.50	318.47	3.96	-48.54
C=CC[C@@H](NC(=O)N1CC=C(Br)CC1)C(=O)[O-]	REAL300017791746	0	31	-1.0	-51.93	280.43	6.27	-45.66
C=CC[C@@H](NS(=O)(=O)C1=CC(C(F)F)=CC=C1F)C(=O)[O-]	REAL300017791747	0	32	-1.0	-54.65	306.41	4.47	-50.18
C=CC[C@@H](NS(=O)(=O)N(C)C1CCS(=O)(=O)C1)C(=O)[O-]	REAL300017791748	0	37	-1.0	-58.96	320.50	-0.81	-59.77
C=CC[C@@H](NS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1)C(=O)[O-]	REAL300017791749	0	38	-2.0	-99.67	342.47	5.97	-93.70
C=CC[C@@H](NS(=O)(=O)C1=CC=CC=C1C1CC1(F)F)C(=O)[O-]	REAL300017791750	0	36	-1.0	-60.36	322.16	5.75	-54.61
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C)C(Cl)=C1Cl)C(=O)[O-]	REAL300017791751	0	32	-1.0	-50.93	313.61	5.07	-45.86
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F)C(=O)[O-]	REAL300017791752	0	33	-1.0	-48.99	320.21	3.40	-45.59
C=CC[C@@H](NS(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017791753	0	36	-1.0	-54.72	331.19	4.37	-50.35
C=CC[C@@H]([N-]S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017791753	1	35	-2.0	-131.50	329.93	4.92	-126.58
C=CC[C@@H](NS(=O)(=O)C1=CC=C(OC)C=C1C(F)F)C(=O)[O-]	REAL300017791754	0	36	-1.0	-61.57	312.25	3.43	-58.14
C=CC[C@@H](NS(=O)(=O)C1=CC(C(F)(F)F)=CN=C1OC)C(=O)[O-]	REAL300017791755	0	35	-1.0	-42.49	334.75	1.74	-40.75
C=CC[C@@H](NS(=O)(=O)C1=CC=C(C)C2=CC=CN=C21)C(=O)[O-]	REAL300017791756	0	37	-1.0	-53.03	327.26	4.76	-48.27
C=CC[C@@H](NC(=O)N1CC(OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017791757	0	41	-1.0	-54.80	352.65	7.03	-47.77
C=CC[C@@H](NC(=O)N1CC(NC(=O)OC(C)(C)C)C1)C(=O)[O-]	REAL300017791758	0	44	-1.0	-58.48	363.47	3.83	-54.65
C=CC[C@@H](NS(=O)(=O)N1CC=C(Br)CC1)C(=O)[O-]	REAL300017791759	0	32	-1.0	-50.27	295.05	3.01	-47.26
C=CC[C@@H](NS(=O)(=O)C1=C(CC)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017791760	0	34	-2.0	-107.05	319.41	3.90	-103.15
C=CC[C@@H](NS(=O)(=O)C1=CC(C)=CC=C1OC(C)C)C(=O)[O-]	REAL300017791761	0	42	-1.0	-46.09	356.30	5.65	-40.44
C=CC[C@@H](NS(=O)(=O)C1=C(C)SC(Cl)=C1)C(=O)[O-]	REAL300017791762	0	29	-1.0	-52.68	292.22	3.89	-48.79
C=CC[C@@H](NS(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21)C(=O)[O-]	REAL300017791763	0	36	-1.0	-52.46	340.40	4.45	-48.01
CCN1C=C(S(=O)(=O)NC2CCC(C3=CC=C(C)C=C3)CC2)C=C1C(=O)[O-]	REAL300017791764	0	52	-1.0	-55.34	415.50	9.07	-46.27
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC=CC(C(=O)[O-])=C3)CC2)C=C1	REAL300017791765	0	48	-1.0	-53.57	392.28	8.65	-44.92
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC=C(C)C(C(=O)[O-])=C3)CC2)C=C1	REAL300017791766	0	51	-1.0	-55.34	403.47	9.42	-45.92
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300017791767	0	48	-1.0	-49.71	394.22	8.74	-40.97
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC=C(CC(=O)[O-])S3)CC2)C=C1	REAL300017791768	0	48	-1.0	-48.92	406.69	8.62	-40.30
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC=C3C)CC2)C=C1	REAL300017791769	0	51	-1.0	-58.28	411.15	9.68	-48.60
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)C=C1	REAL300017791770	0	45	-1.0	-50.46	385.32	7.70	-42.76
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CN(C)C(C(=O)[O-])=C3)CC2)C=C1	REAL300017791771	0	49	-1.0	-53.35	396.86	8.32	-45.03
CC1=C(C(=O)[O-])SC(S(=O)(=O)NC2CCC(C3=CC=C(C)C=C3)CC2)=C1	REAL300017791772	0	48	-1.0	-48.37	396.31	8.60	-39.77
CC1=C(C(=O)[O-])C(S(=O)(=O)NC2CCC(C3=CC=C(C)C=C3)CC2)=C(C)O1	REAL300017791773	0	51	-1.0	-57.94	399.72	9.30	-48.64
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC=CC(C(=O)[O-])=C3C)CC2)C=C1	REAL300017791774	0	51	-1.0	-49.89	402.16	9.40	-40.49
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC=C(C(=O)[O-])C(C)=C3)CC2)C=C1	REAL300017791775	0	51	-1.0	-49.36	408.28	9.19	-40.17
CC1=C(S(=O)(=O)NC2CCC(C3=CC=C(C)C=C3)CC2)C=C(C(=O)[O-])S1	REAL300017791776	0	48	-1.0	-56.76	405.33	8.72	-48.04
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CSC(C(=O)[O-])=C3)CC2)C=C1	REAL300017791777	0	45	-1.0	-52.26	381.36	8.01	-44.25
CC1=C(S(=O)(=O)NC2CCC(C3=CC=C(C)C=C3)CC2)C=C(C(=O)[O-])O1	REAL300017791778	0	48	-1.0	-53.13	391.49	8.00	-45.13
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC=C(C(=O)[O-])C=C3C)CC2)C=C1	REAL300017791779	0	51	-1.0	-51.08	411.14	9.68	-41.40
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC(F)=CC(C(=O)[O-])=C3)CC2)C=C1	REAL300017791780	0	48	-1.0	-49.71	393.85	8.95	-40.76
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC=C(C(=O)[O-])C(F)=C3)CC2)C=C1	REAL300017791781	0	48	-1.0	-51.70	391.93	8.93	-42.77
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC=C(O)C(C(=O)[O-])=C3)CC2)C=C1	REAL300017791782	0	49	-1.0	-56.82	401.07	6.70	-50.12
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)C=C1	REAL300017791783	0	52	-1.0	-51.38	425.70	10.03	-41.35
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC=C3F)CC2)C=C1	REAL300017791784	0	48	-1.0	-49.21	386.75	8.30	-40.91
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)C=C1	REAL300017791785	0	51	-1.0	-49.68	416.43	9.51	-40.17
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC=C(C(=O)[O-])C=C3F)CC2)C=C1	REAL300017791786	0	48	-1.0	-46.88	386.75	8.31	-38.57
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC=C(C(=O)[O-])S3)CC2)C=C1	REAL300017791787	0	45	-1.0	-49.22	384.28	7.80	-41.42
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2)C=C1	REAL300017791788	0	51	-1.0	-52.16	414.44	9.41	-42.75
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC=CC(C(=O)[O-])=C3F)CC2)C=C1	REAL300017791789	0	48	-1.0	-56.29	385.09	8.27	-48.02
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC=C3[O-])CC2)C=C1	REAL300017791790	0	48	-2.0	-106.96	386.44	7.30	-99.66
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC=C3O)CC2)C=C1	REAL300017791790	1	49	-1.0	-53.98	405.84	6.52	-47.46
CC1=CC=C(C2CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)C=C1	REAL300017791791	0	47	-1.0	-50.12	388.48	6.73	-43.39
CC1=C(S(=O)(=O)NC2CCC(C3=CC=C(C)C=C3)CC2)C(C(=O)[O-])=NN1	REAL300017791792	0	48	-1.0	-59.16	385.09	6.57	-52.59
CC1=CC=C(C2CCC(NS(=O)(=O)C3=C(Cl)OC(C(=O)[O-])=C3)CC2)C=C1	REAL300017791793	0	45	-1.0	-47.65	375.71	7.05	-40.60
CCC1=C(S(=O)(=O)NC2CCC(C3=CC=C(C)C=C3)CC2)C=C(C(=O)[O-])O1	REAL300017791794	0	51	-1.0	-55.07	417.69	8.61	-46.46
CCN1C=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1C(=O)[O-]	REAL300017791795	0	37	-1.0	-53.56	325.10	5.43	-48.13
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1CCC2C1C2(F)F	REAL300017791796	0	42	-1.0	-52.48	342.76	7.06	-45.42
O=C([O-])C1=CC2=C(CCCC2)C(S(=O)(=O)NC2CCC3C2C3(F)F)=C1	REAL300017791797	0	43	-1.0	-60.77	356.22	7.55	-53.22
O=C([O-])C1=CC2=C(CCC2)C(S(=O)(=O)NC2CCC3C2C3(F)F)=C1	REAL300017791798	0	40	-1.0	-61.40	344.63	6.79	-54.61
O=C([O-])C1=CC=C(Cl)C(S(=O)(=O)NC2CCC3C2C3(F)F)=C1	REAL300017791799	0	33	-1.0	-48.00	306.41	5.70	-42.30
O=C([O-])C1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=CC=C1Cl	REAL300017791800	0	33	-1.0	-54.03	312.85	5.26	-48.77
O=C([O-])C1=CC=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=C1	REAL300017791801	0	33	-1.0	-53.44	296.23	5.20	-48.24
CC1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1C(=O)[O-]	REAL300017791802	0	36	-1.0	-51.87	316.38	5.40	-46.47
O=C([O-])C1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1	REAL300017791803	0	33	-1.0	-53.47	296.79	5.29	-48.18
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=C1C	REAL300017791804	0	39	-1.0	-61.17	332.84	6.32	-54.85
O=C([O-])CC1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)S1	REAL300017791805	0	33	-1.0	-49.75	311.03	5.22	-44.53
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1CCC2C1C2(F)F	REAL300017791806	0	36	-1.0	-61.00	316.06	5.81	-55.19
O=C([O-])C1=CSC(S(=O)(=O)NC2CCC3C2C3(F)F)=C1	REAL300017791807	0	30	-1.0	-57.06	289.64	4.30	-52.76
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1CCC2C1C2(F)F	REAL300017791808	0	39	-1.0	-52.66	324.54	6.84	-45.82
CN1C=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1C(=O)[O-]	REAL300017791809	0	34	-1.0	-51.74	307.12	4.19	-47.55
CC1=C(C(=O)[O-])SC(S(=O)(=O)NC2CCC3C2C3(F)F)=C1	REAL300017791810	0	33	-1.0	-52.67	310.28	4.52	-48.15
CC1=C(C(=O)[O-])C(S(=O)(=O)NC2CCC3C2C3(F)F)=C(C)O1	REAL300017791811	0	36	-1.0	-53.91	312.75	5.26	-48.65
O=C([O-])C1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=C(Cl)C=C1F	REAL300017791812	0	33	-1.0	-52.26	318.85	5.51	-46.75
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NC1CCC2C1C2(F)F	REAL300017791813	0	36	-1.0	-47.99	309.96	5.63	-42.36
CCC1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1C(=O)[O-]	REAL300017791814	0	39	-1.0	-57.49	334.97	6.00	-51.49
CC1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=CC=C1C(=O)[O-]	REAL300017791815	0	36	-1.0	-48.83	316.38	5.41	-43.42
O=C([O-])C1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C(Br)=C1	REAL300017791816	0	33	-1.0	-45.80	317.66	5.65	-40.15
O=C([O-])C1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1C(F)(F)F	REAL300017791817	0	36	-1.0	-48.93	330.46	5.68	-43.25
CC1=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C(C(=O)[O-])S1	REAL300017791818	0	33	-1.0	-52.14	301.04	5.02	-47.12
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NC1CCC2C1C2(F)F	REAL300017791819	0	36	-1.0	-53.94	321.88	5.74	-48.20
O=C([O-])C1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=CC=C1Br	REAL300017791820	0	33	-1.0	-53.14	316.59	5.36	-47.78
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1	REAL300017791821	0	40	-1.0	-48.40	353.27	3.87	-44.53
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NC1CCC2C1C2(F)F	REAL300017791822	0	41	-1.0	-56.24	346.12	5.91	-50.33
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NC1CCC2C1C2(F)F	REAL300017791823	0	40	-1.0	-50.67	343.17	5.97	-44.70
COC1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1CC(=O)[O-]	REAL300017791824	0	40	-1.0	-57.99	346.70	5.33	-52.66
CC1=CC(C)=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1C(=O)[O-]	REAL300017791825	0	39	-1.0	-59.69	331.82	6.32	-53.37
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NC1CCC2C1C2(F)F	REAL300017791826	0	37	-1.0	-54.28	315.72	3.99	-50.29
COC1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=CC(C(=O)[O-])=C1OC	REAL300017791827	0	41	-1.0	-54.26	358.62	4.67	-49.59
CCOC1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1C(=O)[O-]	REAL300017791828	0	40	-1.0	-60.75	349.86	5.79	-54.96
O=C([O-])C1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=CS1	REAL300017791829	0	30	-1.0	-50.99	292.00	3.89	-47.10
CC1=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C(C(=O)[O-])O1	REAL300017791830	0	33	-1.0	-51.49	297.55	4.21	-47.28
O=C([O-])C1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=CC2=C1OCCO2	REAL300017791831	0	39	-1.0	-57.36	338.98	5.06	-52.30
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1F	REAL300017791832	0	43	-1.0	-53.24	380.09	6.12	-47.12
O=C([O-])COC1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1Cl	REAL300017791833	0	37	-1.0	-49.84	347.40	5.69	-44.15
CC1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=CC=C1OCC(=O)[O-]	REAL300017791834	0	40	-1.0	-49.99	351.50	5.86	-44.13
CC1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=CC=C1OCCCC(=O)[O-]	REAL300017791835	0	46	-1.0	-51.32	393.94	6.79	-44.53
O=C([O-])C1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=CC(Cl)=C1Cl	REAL300017791836	0	33	-1.0	-49.08	328.00	5.72	-43.36
O=C([O-])C1=CC(Cl)=C(Cl)C(S(=O)(=O)NC2CCC3C2C3(F)F)=C1	REAL300017791837	0	33	-1.0	-47.89	330.07	5.90	-41.99
CC1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C(C)=C1C(=O)[O-]	REAL300017791838	0	39	-1.0	-51.73	334.48	6.38	-45.35
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC1CCC2C1C2(F)F	REAL300017791839	0	36	-1.0	-51.81	316.72	5.70	-46.11
O=C([O-])C1=CC(Br)=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=C1	REAL300017791840	0	33	-1.0	-47.22	321.62	5.48	-41.74
O=C([O-])C1=CC(F)=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=C1	REAL300017791841	0	33	-1.0	-47.05	306.73	4.93	-42.12
O=C([O-])C1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C(Cl)=C1	REAL300017791842	0	33	-1.0	-45.75	314.32	5.48	-40.27
O=C([O-])C1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1F	REAL300017791843	0	33	-1.0	-52.19	300.74	5.24	-46.95
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NC1CCC2C1C2(F)F	REAL300017791844	0	36	-1.0	-54.68	330.75	6.12	-48.56
O=C([O-])C1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=CC(Cl)=C1F	REAL300017791845	0	33	-1.0	-51.96	321.03	5.40	-46.56
O=C([O-])C1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=CC(F)=C1Cl	REAL300017791846	0	33	-1.0	-48.90	318.68	5.31	-43.59
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=C1F	REAL300017791847	0	36	-1.0	-49.84	314.18	5.10	-44.74
O=C([O-])C1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=C(Cl)C=C1Cl	REAL300017791848	0	33	-1.0	-49.44	327.28	5.83	-43.61
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1CCC2C1C2(F)F	REAL300017791849	0	37	-1.0	-54.00	320.87	5.21	-48.79
O=C([O-])C1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=CC=C1O	REAL300017791850	0	34	-1.0	-59.56	309.52	2.86	-56.70
O=C([O-])C=CC1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1	REAL300017791851	0	37	-1.0	-53.21	328.26	6.58	-46.63
O=C([O-])C1=CC=C(Br)C(S(=O)(=O)NC2CCC3C2C3(F)F)=C1	REAL300017791852	0	33	-1.0	-47.75	308.60	5.84	-41.91
O=C([O-])CCC1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1	REAL300017791853	0	39	-1.0	-49.63	343.95	6.46	-43.17
O=C([O-])C1=CC=C(F)C(S(=O)(=O)NC2CCC3C2C3(F)F)=C1	REAL300017791854	0	33	-1.0	-48.78	298.35	5.25	-43.53
O=C([O-])CC1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1	REAL300017791855	0	36	-1.0	-50.39	322.55	5.65	-44.74
COC1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1C(=O)[O-]	REAL300017791856	0	37	-1.0	-61.73	327.63	4.92	-56.81
O=C([O-])COC1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1	REAL300017791857	0	37	-1.0	-49.71	331.42	5.15	-44.56
O=C([O-])COC1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1F	REAL300017791858	0	37	-1.0	-51.73	337.60	5.21	-46.52
O=C([O-])C1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C(F)=C1	REAL300017791859	0	33	-1.0	-46.90	293.68	4.46	-42.44
O=C([O-])C1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1Cl	REAL300017791860	0	33	-1.0	-48.68	308.71	5.60	-43.08
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NC2CCC3C2C3(F)F)=C1	REAL300017791861	0	36	-1.0	-55.86	313.35	5.10	-50.76
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1	REAL300017791862	0	41	-1.0	-51.43	360.54	6.70	-44.73
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)NC2CCC3C2C3(F)F)=C1	REAL300017791863	0	33	-1.0	-44.40	300.00	4.52	-39.88
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)[N-]C2CCC3C2C3(F)F)=C1	REAL300017791863	1	32	-2.0	-93.72	308.11	4.76	-88.96
CC1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=CC(C(=O)[O-])=C1C	REAL300017791864	0	39	-1.0	-54.10	337.78	6.06	-48.04
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=C1	REAL300017791865	0	35	-1.0	-45.96	325.00	5.95	-40.01
COC1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=C(Cl)C=C1C(=O)[O-]	REAL300017791866	0	37	-1.0	-54.19	342.00	5.52	-48.67
O=C([O-])C1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1Br	REAL300017791867	0	33	-1.0	-47.86	312.45	5.70	-42.16
CC1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=CC(C(=O)[O-])=C1F	REAL300017791868	0	36	-1.0	-64.53	321.64	5.94	-58.59
CC1=CC(F)=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1C(=O)[O-]	REAL300017791869	0	36	-1.0	-50.64	312.85	5.09	-45.55
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=C1Cl	REAL300017791870	0	36	-1.0	-52.89	333.63	6.02	-46.87
CC1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=CC(C(=O)[O-])=C1Cl	REAL300017791871	0	36	-1.0	-60.96	328.03	6.24	-54.72
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NC1CCC2C1C2(F)F	REAL300017791872	0	36	-1.0	-43.81	326.84	6.14	-37.67
COC1=CC(Cl)=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1C(=O)[O-]	REAL300017791873	0	37	-1.0	-57.60	341.94	5.51	-52.09
O=C([O-])C1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)C([N+](=O)[O-])=C1	REAL300017791874	0	35	-1.0	-43.36	318.75	6.37	-36.99
O=C([O-])C1=CC=C(S(=O)(=O)NC2CCC3C2C3(F)F)S1	REAL300017791875	0	30	-1.0	-50.33	288.71	4.40	-45.93
O=C([O-])CC1=CC=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=C1	REAL300017791876	0	36	-1.0	-54.26	318.41	5.97	-48.29
O=C([O-])C1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=CC=C1[N+](=O)[O-]	REAL300017791877	0	35	-1.0	-60.81	324.94	5.92	-54.89
CC1=CC(C)=C(S(=O)(=O)NC2CCC3C2C3(F)F)C(C)=C1CC(=O)[O-]	REAL300017791878	0	45	-1.0	-58.35	350.11	7.64	-50.71
O=C([O-])C1=CC=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=C1[N+](=O)[O-]	REAL300017791879	0	35	-1.0	-54.34	324.51	6.83	-47.51
CC(C)(C)C1=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C(C(=O)[O-])S1	REAL300017791880	0	42	-1.0	-53.96	342.81	6.77	-47.19
CC1=C(Cl)C=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1C(=O)[O-]	REAL300017791881	0	36	-1.0	-50.61	334.07	5.93	-44.68
CC1=C(F)C=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C1C(=O)[O-]	REAL300017791882	0	36	-1.0	-50.08	325.27	5.53	-44.55
O=C([O-])C1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=CC2=CC=CC=C21	REAL300017791883	0	39	-1.0	-61.45	341.40	7.00	-54.45
O=C([O-])C1=CC(S(=O)(=O)[N-]C2CCC3C2C3(F)F)=C(F)C(F)=C1F	REAL300017791884	0	32	-2.0	-90.98	312.79	4.78	-86.20
O=C([O-])C1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=C(F)C(F)=C1F	REAL300017791884	1	33	-1.0	-45.14	305.32	5.20	-39.94
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=C1OC	REAL300017791885	0	44	-1.0	-52.01	380.89	5.48	-46.53
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC1CCC2C1C2(F)F	REAL300017791886	0	37	-1.0	-49.20	315.42	5.08	-44.12
O=C([O-])C1=CC=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=C1F	REAL300017791887	0	33	-1.0	-55.91	291.95	4.43	-51.48
O=C([O-])C1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=CC(C(=O)[O-])=C1	REAL300017791888	0	35	-2.0	-108.90	324.62	5.75	-103.15
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NC2CCC3C2C3(F)F)=C1	REAL300017791889	0	37	-1.0	-50.42	330.25	4.00	-46.42
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)NC2CCC3C2C3(F)F)=C1	REAL300017791890	0	33	-2.0	-111.65	298.67	4.01	-107.64
O=C([O-])C1=CC=C(O)C(S(=O)(=O)NC2CCC3C2C3(F)F)=C1	REAL300017791890	1	34	-1.0	-52.21	301.75	3.17	-49.04
O=C([O-])C1=CC=NC(S(=O)(=O)NC2CCC3C2C3(F)F)=C1	REAL300017791891	0	32	-1.0	-52.62	296.90	2.92	-49.70
CC1=C(S(=O)(=O)NC2CCC3C2C3(F)F)C(C(=O)[O-])=NN1	REAL300017791892	0	33	-1.0	-63.34	291.09	2.59	-60.75
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NC1CCC2C1C2(F)F	REAL300017791893	0	36	-1.0	-53.86	311.47	5.98	-47.88
O=C([O-])C1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=C(Cl)O1	REAL300017791894	0	30	-1.0	-48.34	301.52	3.86	-44.48
O=C([O-])C1=CC(S(=O)(=O)[N-]C2CCC3C2C3(F)F)=C(Cl)O1	REAL300017791894	1	29	-2.0	-93.60	296.50	3.61	-89.99
O=C([O-])C1=C(F)C=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=C1F	REAL300017791895	0	33	-1.0	-57.45	296.48	4.46	-52.99
O=C([O-])C1=C(F)C=CC(S(=O)(=O)[N-]C2CCC3C2C3(F)F)=C1F	REAL300017791895	1	32	-2.0	-103.19	304.52	4.69	-98.50
O=C([O-])C1=CC(S(=O)(=O)NC2CCC3C2C3(F)F)=CC(F)=C1F	REAL300017791896	0	33	-1.0	-52.09	311.14	4.96	-47.13
O=C([O-])C1CC2=CC=C(S(=O)(=O)NC3CCC4C3C4(F)F)C=C2C1	REAL300017791897	0	40	-1.0	-49.56	345.42	6.76	-42.80
CCC1=C(S(=O)(=O)NC2CCC3C2C3(F)F)C=C(C(=O)[O-])O1	REAL300017791898	0	36	-1.0	-55.53	325.59	4.81	-50.72
CCN1C=C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017791899	0	46	-1.0	-55.51	374.71	2.54	-52.97
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1(CO)CC(C)(C)C1	REAL300017791900	0	51	-1.0	-56.23	399.08	4.39	-51.84
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCCC3)C1	REAL300017791901	0	52	-1.0	-59.58	400.32	4.89	-54.69
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCC3)C1	REAL300017791902	0	49	-1.0	-60.80	386.06	4.13	-56.67
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2Cl)C1	REAL300017791903	0	42	-1.0	-49.65	348.12	2.39	-47.26
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(Cl)C(C(=O)[O-])=C2)C1	REAL300017791904	0	42	-1.0	-53.41	358.98	2.72	-50.69
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300017791905	0	42	-1.0	-53.20	346.61	2.30	-50.90
CC1=CC=C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017791906	0	45	-1.0	-55.32	362.53	2.89	-52.43
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300017791907	0	42	-1.0	-50.35	345.10	2.35	-48.00
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC2(CO)CC(C)(C)C2)=C1C	REAL300017791908	0	48	-1.0	-61.17	369.99	3.60	-57.57
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(CC(=O)[O-])S2)C1	REAL300017791909	0	42	-1.0	-49.74	361.27	2.26	-47.48
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1(CO)CC(C)(C)C1	REAL300017791910	0	45	-1.0	-58.61	360.83	3.23	-55.38
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300017791911	0	39	-1.0	-50.29	339.89	1.34	-48.95
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1(CO)CC(C)(C)C1	REAL300017791912	0	48	-1.0	-58.70	379.95	3.77	-54.93
CN1C=C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017791913	0	43	-1.0	-52.91	353.10	1.68	-51.23
CC1=C(C(=O)[O-])SC(S(=O)(=O)NCC2(CO)CC(C)(C)C2)=C1	REAL300017791914	0	42	-1.0	-49.71	355.80	2.01	-47.70
CC1=C(C(=O)[O-])C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)=C(C)O1	REAL300017791915	0	45	-1.0	-59.80	360.69	2.71	-57.09
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(C(=O)[O-])=C(F)C=C2Cl)C1	REAL300017791916	0	42	-1.0	-49.94	352.70	2.42	-47.52
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NCC1(CO)CC(C)(C)C1	REAL300017791917	0	45	-1.0	-48.52	355.64	3.08	-45.44
CCC1=CC=C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017791918	0	48	-1.0	-55.06	380.75	3.53	-51.53
CC1=CC(S(=O)(=O)NCC2(CO)CC(C)(C)C2)=CC=C1C(=O)[O-]	REAL300017791919	0	45	-1.0	-49.46	362.12	2.86	-46.60
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(C(=O)[O-])C(C(F)(F)F)=C2)C1	REAL300017791920	0	45	-1.0	-48.81	376.73	3.12	-45.69
CC1=C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)C=C(C(=O)[O-])S1	REAL300017791921	0	42	-1.0	-57.35	352.68	2.12	-55.23
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NCC1(CO)CC(C)(C)C1	REAL300017791922	0	45	-1.0	-52.31	364.55	3.18	-49.13
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(C(=O)NCC(=O)[O-])C=C2)C1	REAL300017791923	0	49	-1.0	-46.87	401.59	0.93	-45.94
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NCC1(CO)CC(C)(C)C1	REAL300017791924	0	50	-1.0	-56.11	398.12	3.45	-52.66
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NCC1(CO)CC(C)(C)C1	REAL300017791925	0	49	-1.0	-52.54	388.95	2.94	-49.60
COC1=CC=C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)C=C1CC(=O)[O-]	REAL300017791926	0	49	-1.0	-57.80	396.93	2.46	-55.34
CC1=CC(C)=C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017791927	0	48	-1.0	-59.66	380.24	3.84	-55.82
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NCC1(CO)CC(C)(C)C1	REAL300017791928	0	46	-1.0	-60.88	360.21	1.15	-59.73
COC1=CC(S(=O)(=O)NCC2(CO)CC(C)(C)C2)=CC(C(=O)[O-])=C1OC	REAL300017791929	0	50	-1.0	-54.88	404.91	2.09	-52.79
CCOC1=CC=C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017791930	0	49	-1.0	-61.77	395.60	3.31	-58.46
CC1(C)CC(CO)(CNS(=O)(=O)C2=CSC(C(=O)[O-])=C2)C1	REAL300017791931	0	39	-1.0	-51.78	338.10	1.35	-50.43
CC1=C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)C=C(C(=O)[O-])O1	REAL300017791932	0	42	-1.0	-55.69	351.10	1.41	-54.28
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC3=C(OCCO3)C(C(=O)[O-])=C2)C1	REAL300017791933	0	48	-1.0	-59.24	388.87	2.09	-57.15
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(OCC(=O)[O-])C(Cl)=C2)C1	REAL300017791934	0	46	-1.0	-50.09	393.80	3.14	-46.95
CC1=CC(S(=O)(=O)NCC2(CO)CC(C)(C)C2)=CC=C1OCC(=O)[O-]	REAL300017791935	0	49	-1.0	-49.84	397.85	3.31	-46.53
CC1=CC(S(=O)(=O)NCC2(CO)CC(C)(C)C2)=CC=C1OCCCC(=O)[O-]	REAL300017791936	0	55	-1.0	-51.04	440.31	4.24	-46.80
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(Cl)=C(Cl)C(C(=O)[O-])=C2)C1	REAL300017791937	0	42	-1.0	-46.61	374.26	3.12	-43.49
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC(Cl)=C2Cl)C1	REAL300017791938	0	42	-1.0	-45.37	363.44	2.83	-42.54
CC1=CC=C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)C(C)=C1C(=O)[O-]	REAL300017791939	0	48	-1.0	-53.91	378.93	3.86	-50.05
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCC1(CO)CC(C)(C)C1	REAL300017791940	0	45	-1.0	-51.09	359.23	3.13	-47.96
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(F)=CC(C(=O)[O-])=C2)C1	REAL300017791941	0	42	-1.0	-49.51	352.99	2.35	-47.16
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300017791942	0	42	-1.0	-46.89	348.21	2.36	-44.53
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300017791943	0	42	-1.0	-51.61	351.23	2.36	-49.25
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NCC1(CO)CC(C)(C)C1	REAL300017791944	0	45	-1.0	-52.94	373.35	3.57	-49.37
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(Cl)=C(F)C(C(=O)[O-])=C2)C1	REAL300017791945	0	42	-1.0	-49.44	367.29	2.81	-46.63
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(F)=C(Cl)C(C(=O)[O-])=C2)C1	REAL300017791946	0	42	-1.0	-46.54	364.94	2.72	-43.82
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC2(CO)CC(C)(C)C2)=C1F	REAL300017791947	0	45	-1.0	-49.93	365.15	2.70	-47.23
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(C(=O)[O-])=C(Cl)C=C2Cl)C1	REAL300017791948	0	42	-1.0	-47.19	360.63	2.76	-44.43
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1(CO)CC(C)(C)C1	REAL300017791949	0	46	-1.0	-56.10	366.65	2.16	-53.94
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(O)C(C(=O)[O-])=C2)C1	REAL300017791950	0	43	-1.0	-56.75	355.27	0.38	-56.37
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300017791951	0	46	-1.0	-51.73	376.58	3.64	-48.09
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300017791952	0	48	-1.0	-49.19	388.68	3.93	-45.26
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2F)C1	REAL300017791953	0	42	-1.0	-49.53	344.48	2.09	-47.44
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300017791954	0	45	-1.0	-50.10	367.29	3.12	-46.98
COC1=CC=C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017791955	0	46	-1.0	-58.87	373.74	2.40	-56.47
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300017791956	0	46	-1.0	-49.67	376.20	2.62	-47.05
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(OCC(=O)[O-])C(F)=C2)C1	REAL300017791957	0	46	-1.0	-52.02	384.00	2.67	-49.35
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300017791958	0	42	-1.0	-47.05	344.85	2.07	-44.98
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(C(=O)[O-])C(Cl)=C2)C1	REAL300017791959	0	42	-1.0	-48.18	359.20	2.72	-45.46
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)=C1	REAL300017791960	0	45	-1.0	-57.14	364.45	2.69	-54.45
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(C(=O)CCC(=O)[O-])C=C2)C1	REAL300017791961	0	50	-1.0	-49.73	408.86	3.76	-45.97
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)C1	REAL300017791962	0	42	-1.0	-44.22	351.20	2.13	-42.09
CC1(C)CC(CO)(C[N-]S(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)C1	REAL300017791962	1	41	-2.0	-99.92	356.47	2.11	-97.81
CC1=CC(S(=O)(=O)NCC2(CO)CC(C)(C)C2)=CC(C(=O)[O-])=C1C	REAL300017791963	0	48	-1.0	-53.59	378.19	3.40	-50.19
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300017791964	0	44	-1.0	-45.10	374.77	2.95	-42.15
COC1=CC(S(=O)(=O)NCC2(CO)CC(C)(C)C2)=C(Cl)C=C1C(=O)[O-]	REAL300017791965	0	46	-1.0	-51.88	375.42	2.44	-49.44
CC1=CC(S(=O)(=O)NCC2(CO)CC(C)(C)C2)=CC(C(=O)[O-])=C1F	REAL300017791966	0	45	-1.0	-57.52	371.53	2.97	-54.55
CC1=CC(F)=C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017791967	0	45	-1.0	-50.98	363.10	2.70	-48.28
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC2(CO)CC(C)(C)C2)=C1Cl	REAL300017791968	0	45	-1.0	-50.41	366.93	2.95	-47.46
CC1=CC(S(=O)(=O)NCC2(CO)CC(C)(C)C2)=CC(C(=O)[O-])=C1Cl	REAL300017791969	0	45	-1.0	-54.26	377.93	3.28	-50.98
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NCC1(CO)CC(C)(C)C1	REAL300017791970	0	45	-1.0	-43.99	368.81	3.51	-40.48
COC1=CC(Cl)=C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017791971	0	46	-1.0	-55.15	375.41	2.46	-52.69
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2[N+](=O)[O-])C1	REAL300017791972	0	44	-1.0	-43.85	358.41	3.51	-40.34
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300017791973	0	39	-1.0	-49.31	338.96	1.45	-47.86
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300017791974	0	45	-1.0	-52.61	368.78	3.08	-49.53
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C([N+](=O)[O-])C(C(=O)[O-])=C2)C1	REAL300017791975	0	44	-1.0	-62.46	372.63	3.39	-59.07
CC1=CC(C)=C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)C(C)=C1CC(=O)[O-]	REAL300017791976	0	54	-1.0	-52.42	407.14	4.98	-47.44
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2[N+](=O)[O-])C1	REAL300017791977	0	44	-1.0	-57.02	368.29	4.11	-52.91
CC(C)(C)C1=C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)C=C(C(=O)[O-])S1	REAL300017791978	0	51	-1.0	-52.02	394.79	4.14	-47.88
CC1=C(Cl)C=C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017791979	0	45	-1.0	-48.88	379.87	3.38	-45.50
CC1=C(F)C=C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)C=C1C(=O)[O-]	REAL300017791980	0	45	-1.0	-48.45	371.48	3.00	-45.45
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC3=CC=CC=C3C(C(=O)[O-])=C2)C1	REAL300017791981	0	48	-1.0	-61.25	387.70	4.44	-56.81
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(C(=O)[O-])=C(F)C(F)=C2F)C1	REAL300017791982	0	42	-1.0	-45.07	355.53	2.14	-42.93
CC1(C)CC(CO)(C[N-]S(=O)(=O)C2=CC(C(=O)[O-])=C(F)C(F)=C2F)C1	REAL300017791982	1	41	-2.0	-96.77	360.90	2.13	-94.64
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCC1(CO)CC(C)(C)C1	REAL300017791983	0	46	-1.0	-49.79	367.08	2.15	-47.64
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2F)C1	REAL300017791984	0	42	-1.0	-57.04	343.07	2.03	-55.01
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC(C(=O)[O-])=C2)C1	REAL300017791985	0	44	-2.0	-110.15	372.39	3.14	-107.01
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)=C1	REAL300017791986	0	46	-1.0	-53.43	367.85	1.31	-52.12
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2[O-])C1	REAL300017791987	0	42	-2.0	-109.62	344.65	0.95	-108.67
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2O)C1	REAL300017791987	1	43	-1.0	-54.52	355.72	0.21	-54.31
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300017791988	0	41	-1.0	-51.65	343.69	0.38	-51.27
CC1=C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)C(C(=O)[O-])=NN1	REAL300017791989	0	42	-1.0	-63.27	337.64	0.13	-63.14
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NCC1(CO)CC(C)(C)C1	REAL300017791990	0	45	-1.0	-60.51	356.56	3.06	-57.45
CC1(C)CC(CO)(CNS(=O)(=O)C2=C(Cl)OC(C(=O)[O-])=C2)C1	REAL300017791991	0	39	-1.0	-47.52	336.66	0.96	-46.56
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C(F)C(C(=O)[O-])=C2F)C1	REAL300017791992	0	42	-1.0	-58.13	347.22	2.09	-56.04
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC(F)=C(F)C(C(=O)[O-])=C2)C1	REAL300017791993	0	42	-1.0	-49.57	357.40	2.37	-47.20
CC1(C)CC(CO)(CNS(=O)(=O)C2=CC=C3CC(C(=O)[O-])CC3=C2)C1	REAL300017791994	0	49	-1.0	-49.86	391.78	4.19	-45.67
CCC1=C(S(=O)(=O)NCC2(CO)CC(C)(C)C2)C=C(C(=O)[O-])O1	REAL300017791995	0	45	-1.0	-55.48	369.90	2.14	-53.34
CCN1C=C(S(=O)(=O)NC(CF)C2=CC=CC(Cl)=C2)C=C1C(=O)[O-]	REAL300017791996	0	39	-1.0	-55.37	353.41	6.23	-49.14
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC(CF)C1=CC=CC(Cl)=C1	REAL300017791997	0	44	-1.0	-59.82	379.47	8.18	-51.64
O=C([O-])C1=CC2=C(CCC2)C(S(=O)(=O)NC(CF)C2=CC=CC(Cl)=C2)=C1	REAL300017791998	0	42	-1.0	-62.40	372.20	8.15	-54.25
O=C([O-])C1=CC=C(Cl)C(S(=O)(=O)NC(CF)C2=CC=CC(Cl)=C2)=C1	REAL300017791999	0	35	-1.0	-52.21	345.12	7.11	-45.10
O=C([O-])C1=CC(S(=O)(=O)NC(CF)C2=CC=CC(Cl)=C2)=CC=C1Cl	REAL300017792000	0	35	-1.0	-53.45	342.70	6.92	-46.53
CC1=C(Br)C=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017805550	0	31	-1.0	-50.86	313.86	4.74	-46.12
COC(=O)C1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC(F)=C1F	REAL300017805551	0	32	-1.0	-48.74	314.69	3.67	-45.07
C[C@H](ONS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2)C(=O)[O-]	REAL300017805552	0	38	-1.0	-51.53	333.45	4.39	-47.14
C[C@H](ONS(=O)(=O)N1CCC2(CCCCC2)CC1)C(=O)[O-]	REAL300017805553	0	44	-1.0	-48.06	336.28	4.63	-43.43
CC1=NC2=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=CC=C2C=C1	REAL300017805554	0	34	-1.0	-56.87	300.73	4.29	-52.58
C[C@H](ONS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017805555	0	34	-1.0	-62.48	314.05	4.87	-57.61
C[C@H](ONS(=O)(=O)C1=CN(C2CCOCC2)N=C1)C(=O)[O-]	REAL300017805556	0	37	-1.0	-52.28	326.23	1.48	-50.80
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805557	0	40	-1.0	-52.23	361.05	4.31	-47.92
C[C@H](ONS(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017805558	0	27	-1.0	-47.75	291.76	3.85	-43.90
C[C@H](O[N-]S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017805558	1	26	-2.0	-109.96	292.06	4.31	-105.65
CC1=CSC(C2=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C2)=N1	REAL300017805559	0	35	-1.0	-52.15	335.31	4.40	-47.75
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-])=C1F	REAL300017805560	0	31	-2.0	-120.25	321.40	4.53	-115.72
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1F	REAL300017805560	1	32	-1.0	-58.04	321.16	4.07	-53.97
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805561	0	35	-1.0	-52.99	326.36	4.23	-48.76
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-])=C1	REAL300017805561	1	34	-2.0	-126.31	326.81	4.70	-121.61
CC1=C(Br)C=CC=C1CS(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805562	0	32	-1.0	-49.60	306.92	4.78	-44.82
C[C@H](ONS(=O)(=O)CC1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017805563	0	29	-1.0	-50.77	293.08	4.21	-46.56
C[C@H](ONS(=O)(=O)C1=CC(Cl)=CC(Br)=C1)C(=O)[O-]	REAL300017805564	0	26	-1.0	-46.30	287.10	4.06	-42.24
CC1=CC(C(N)=O)=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805565	0	33	-1.0	-63.04	305.17	0.37	-62.67
CCCCCCCCOC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1	REAL300017805566	0	51	-1.0	-48.84	429.58	7.87	-40.97
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1	REAL300017805567	0	41	-1.0	-52.77	358.94	5.27	-47.50
C[C@H](ONS(=O)(=O)C1=CC(Cl)=C(Cl)C=C1Br)C(=O)[O-]	REAL300017805568	0	26	-1.0	-43.24	290.47	4.46	-38.78
C[C@H](O[N-]S(=O)(=O)C1=CC(Cl)=C(Cl)C=C1Br)C(=O)[O-]	REAL300017805568	1	25	-2.0	-109.04	294.65	5.00	-104.04
CCCOC1=CC=C(Br)C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805569	0	36	-1.0	-46.96	331.62	5.33	-41.63
C[C@H](ONS(=O)(=O)CCC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017805570	0	32	-1.0	-53.05	307.39	4.86	-48.19
COC1=CC(F)=C(Br)C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805571	0	30	-1.0	-45.57	300.60	3.89	-41.68
COC1=CC2=C(C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-])C(=O)NCCC2	REAL300017805572	0	41	-1.0	-54.69	349.83	2.32	-52.37
CC(=O)N1CCC2=C(C=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])S2)C1	REAL300017805573	0	37	-1.0	-55.93	340.32	3.46	-52.47
CC1=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017805574	0	33	-1.0	-51.32	322.50	5.47	-45.85
C[C@H](O[N-]S(=O)(=O)C1=CC(C(N)=O)=C(Br)C=C1F)C(=O)[O-]	REAL300017805575	0	29	-2.0	-111.74	302.33	0.82	-110.92
C[C@H](ONS(=O)(=O)C1=CC(C(N)=O)=C(Br)C=C1F)C(=O)[O-]	REAL300017805575	1	30	-1.0	-52.13	302.05	0.36	-51.77
C[C@H](ONS(=O)(=O)CC1=CC(F)=CC=C1Br)C(=O)[O-]	REAL300017805576	0	29	-1.0	-50.23	296.30	4.33	-45.90
CCC(C)OC1=CC=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805577	0	39	-1.0	-49.49	339.29	4.59	-44.90
C[C@H](ONS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1)C(=O)[O-]	REAL300017805578	0	33	-1.0	-51.74	314.33	4.62	-47.12
CC1=COC(C2=CC=C(C)C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C2)=N1	REAL300017805579	0	38	-1.0	-48.74	335.03	2.71	-46.03
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-])O1	REAL300017805580	0	31	-2.0	-112.65	303.70	2.72	-109.93
COC(=O)C1=C(C)C=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])O1	REAL300017805580	1	32	-1.0	-53.21	306.51	2.31	-50.90
CCC1=NC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CN1CC1CC1	REAL300017805581	0	39	-1.0	-60.40	347.95	4.89	-55.51
CC(=O)N1CC2=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C2C1	REAL300017805582	0	37	-1.0	-60.03	332.86	3.44	-56.59
C[C@H](ONS(=O)(=O)C1=CN=C2NC=C(Br)C=C12)C(=O)[O-]	REAL300017805583	0	29	-1.0	-60.78	298.71	2.74	-58.04
C[C@H](O[N-]S(=O)(=O)C1=CN=C2NC=C(Br)C=C12)C(=O)[O-]	REAL300017805583	1	28	-2.0	-134.21	295.55	3.15	-131.06
CCCOC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1C(C)C	REAL300017805584	0	45	-1.0	-48.74	380.53	5.98	-42.76
CC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017805585	0	34	-1.0	-48.70	313.06	5.25	-43.45
C[C@H](ONS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1)C(=O)[O-]	REAL300017805586	0	39	-1.0	-48.52	350.68	5.19	-43.33
C[C@H](ONS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1)C(=O)[O-]	REAL300017805587	0	40	-1.0	-48.90	366.73	6.29	-42.61
COC(CS(=O)(=O)NO[C@@H](C)C(=O)[O-])C1=CC=C(F)C=C1	REAL300017805588	0	36	-1.0	-52.38	332.29	3.69	-48.69
C[C@H](ONS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2)C(=O)[O-]	REAL300017805589	0	38	-1.0	-52.87	333.31	4.39	-48.48
COC(=O)NC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1Cl	REAL300017805590	0	34	-1.0	-51.08	331.15	1.83	-49.25
COC(=O)C1=CC=CC2=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=CC=C12	REAL300017805591	0	38	-1.0	-48.74	334.40	5.61	-43.13
COC(=O)NC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1C	REAL300017805592	0	37	-1.0	-51.46	333.80	2.02	-49.44
C[C@H](ONS(=O)(=O)CC1(C(F)F)CCCC1)C(=O)[O-]	REAL300017805593	0	35	-1.0	-50.57	295.66	4.31	-46.26
CCOC1(CS(=O)(=O)NO[C@@H](C)C(=O)[O-])CCOCC1	REAL300017805594	0	40	-1.0	-50.91	327.04	1.71	-49.20
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-])=C1F	REAL300017805595	0	31	-2.0	-119.83	311.08	4.09	-115.74
COC(=O)C1=CC(F)=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1F	REAL300017805595	1	32	-1.0	-58.11	310.83	3.63	-54.48
CC(=O)N1CCC2=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C(Cl)C=C21	REAL300017805596	0	37	-1.0	-62.90	336.55	4.50	-58.40
C[C@H](ONS(=O)(=O)C1=CC(C(F)(F)F)=NN1C)C(=O)[O-]	REAL300017805597	0	29	-1.0	-47.20	290.05	1.45	-45.75
C[C@H](ONS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017805598	0	37	-1.0	-53.90	349.71	7.03	-46.87
CC1=CC(Br)=C(F)C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805599	0	29	-1.0	-49.18	291.83	4.33	-44.85
CC1=CC=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1Br	REAL300017805600	0	29	-1.0	-50.39	276.78	4.06	-46.33
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805601	0	32	-1.0	-52.05	306.85	4.06	-47.99
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-]	REAL300017805601	1	31	-2.0	-125.23	301.69	4.42	-120.81
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C(OC)=C1	REAL300017805602	0	44	-1.0	-53.73	389.91	1.66	-52.07
CCCS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C(OC)=C1	REAL300017805602	1	43	-2.0	-97.13	386.97	1.73	-95.40
C[C@H](ONS(=O)(=O)C1=CN(C2CCOC2)N=C1)C(=O)[O-]	REAL300017805603	0	34	-1.0	-48.88	307.29	0.68	-48.20
COC1=CC(Br)=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805604	0	30	-1.0	-48.99	299.87	2.85	-46.14
COC1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017805605	0	32	-1.0	-49.23	304.78	3.68	-45.55
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805606	0	32	-1.0	-44.47	295.98	4.60	-39.87
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805607	0	39	-1.0	-47.64	339.26	4.46	-43.18
C[C@H](ONS(=O)(=O)C1=CC=C(OCC(F)F)C=C1)C(=O)[O-]	REAL300017805608	0	33	-1.0	-52.18	313.60	3.49	-48.69
CCCCCCCCN1N=C(C)C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1C	REAL300017805609	0	53	-1.0	-47.65	436.61	7.49	-40.16
CC(C)S(=O)(=O)NC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1F	REAL300017805610	0	40	-1.0	-50.30	369.56	1.35	-48.95
C[C@H](ONS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1)C(=O)[O-]	REAL300017805611	0	34	-1.0	-53.69	322.93	5.15	-48.54
C[C@H](ONS(=O)(=O)C1=CC=C(F)C(Br)=C1)C(=O)[O-]	REAL300017805612	0	26	-1.0	-49.01	276.27	3.60	-45.41
C[C@H](ONS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1)C(=O)[O-]	REAL300017805613	0	33	-1.0	-59.77	313.72	0.81	-58.96
CCN1C(=O)OC2=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC=C21	REAL300017805614	0	35	-1.0	-57.33	325.17	3.89	-53.44
CC1=C(Br)C=CC=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805615	0	29	-1.0	-48.34	275.38	4.12	-44.22
COC1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC=C1Br	REAL300017805616	0	30	-1.0	-48.27	299.00	2.90	-45.37
C[C@H](ONS(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017805617	0	29	-1.0	-52.91	312.65	-0.03	-52.94
C[C@H](O[N-]S(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017805617	1	28	-2.0	-121.82	314.79	0.46	-121.36
C[C@H](ONS(=O)(=O)C1=CN(CC(F)(F)F)N=C1)C(=O)[O-]	REAL300017805618	0	29	-1.0	-56.20	293.20	2.01	-54.19
C[C@H](ONS(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1)C(=O)[O-]	REAL300017805619	0	37	-1.0	-49.87	326.69	4.19	-45.68
C[C@H](ONS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1)C(=O)[O-]	REAL300017805620	0	34	-1.0	-51.69	328.04	-0.29	-51.98
CCS(=O)(=O)NCCC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])S1	REAL300017805621	0	40	-1.0	-56.84	384.39	0.56	-56.28
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C(OC)=C1	REAL300017805622	0	41	-1.0	-53.90	368.59	0.87	-53.03
CCS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C(OC)=C1	REAL300017805622	1	40	-2.0	-96.98	365.30	0.94	-96.04
C[C@H](ONS(=O)(=O)C1=CC=C(CCNC(=O)C(C)(C)C)S1)C(=O)[O-]	REAL300017805623	0	45	-1.0	-57.31	403.92	3.91	-53.40
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1F	REAL300017805624	0	40	-1.0	-50.73	371.17	1.39	-49.34
C[C@H](ONS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCCC1)C(=O)[O-]	REAL300017805625	0	41	-1.0	-67.70	346.64	4.57	-63.13
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1F	REAL300017805626	0	37	-1.0	-50.78	349.67	0.60	-50.18
CCC(=O)NCC1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC=C1OC	REAL300017805627	0	43	-1.0	-52.43	380.15	2.09	-50.34
COC1=CC=C(Br)C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805628	0	30	-1.0	-48.87	288.12	2.80	-46.07
C[C@H](ONS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1)C(=O)[O-]	REAL300017805629	0	41	-1.0	-55.09	362.99	3.37	-51.72
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805630	0	35	-1.0	-55.04	331.24	1.35	-53.69
C[C@H](ONS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1)C(=O)[O-]	REAL300017805631	0	28	-1.0	-48.11	297.52	2.84	-45.27
CC(=O)C1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC=C1Br	REAL300017805632	0	31	-1.0	-47.77	306.82	3.97	-43.80
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805633	0	31	-1.0	-53.31	296.56	3.77	-49.54
C[C@H](ONS(=O)(=O)C1=CC(Br)=CC(C#N)=C1)C(=O)[O-]	REAL300017805634	0	27	-1.0	-48.66	291.37	3.94	-44.72
CCOC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1Br	REAL300017805635	0	33	-1.0	-47.35	320.85	3.83	-43.52
C[C@H](ONS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017805636	0	40	-1.0	-54.31	366.70	2.41	-51.90
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805637	0	39	-1.0	-51.09	360.06	4.53	-46.56
C[C@H](O[N-]S(=O)(=O)C1=C(Cl)C=C(F)C=C1Br)C(=O)[O-]	REAL300017805638	0	25	-2.0	-110.86	279.85	4.87	-105.99
C[C@H](ONS(=O)(=O)C1=C(Cl)C=C(F)C=C1Br)C(=O)[O-]	REAL300017805638	1	26	-1.0	-45.16	282.83	4.45	-40.71
COC1=C(C)C=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1C	REAL300017805639	0	36	-1.0	-50.10	322.83	3.82	-46.28
CC(C)CCOC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1	REAL300017805640	0	42	-1.0	-48.91	361.15	5.27	-43.64
C[C@H](ONS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1)C(=O)[O-]	REAL300017805641	0	40	-1.0	-48.96	343.72	5.15	-43.81
CC(C)COC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1	REAL300017805642	0	39	-1.0	-48.97	342.19	4.66	-44.31
CCCOC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1	REAL300017805643	0	36	-1.0	-49.02	322.09	3.97	-45.05
COC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1Cl	REAL300017805644	0	30	-1.0	-47.66	294.60	2.79	-44.87
C[C@H](ONS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1)C(=O)[O-]	REAL300017805645	0	30	-1.0	-49.68	304.36	3.06	-46.62
CC1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC=C1OC(C)C	REAL300017805646	0	39	-1.0	-49.30	338.42	4.52	-44.78
COCCOC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1	REAL300017805647	0	37	-1.0	-50.83	334.21	2.44	-48.39
COCCOC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1C	REAL300017805648	0	40	-1.0	-50.87	354.30	3.17	-47.70
C=CCNC(=O)C1=CC=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805649	0	37	-1.0	-53.56	340.00	2.60	-50.96
C[C@H](ONS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1)C(=O)[O-]	REAL300017805650	0	41	-1.0	-50.98	353.92	2.37	-48.61
C[C@H](ONS(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1)C(=O)[O-]	REAL300017805651	0	36	-1.0	-53.72	321.21	2.78	-50.94
CC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C(Br)=C1	REAL300017805652	0	29	-1.0	-49.82	279.99	4.16	-45.66
C[C@H](ONS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl)C(=O)[O-]	REAL300017805653	0	32	-1.0	-55.62	316.87	0.90	-54.72
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805654	0	32	-1.0	-52.36	309.81	4.78	-47.58
C[C@H](ONS(=O)(=O)C1=CC=C(C#N)C(Cl)=C1)C(=O)[O-]	REAL300017805655	0	27	-1.0	-46.04	285.47	3.74	-42.30
CC1=CC(Br)=CC=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805656	0	29	-1.0	-45.13	278.53	4.21	-40.92
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1C	REAL300017805657	0	34	-1.0	-52.01	298.35	5.67	-46.34
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805658	0	32	-1.0	-49.66	310.87	4.03	-45.63
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805659	0	35	-1.0	-53.48	317.94	1.12	-52.36
C[C@H](ONS(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F)C(=O)[O-]	REAL300017805660	0	30	-1.0	-47.03	292.62	4.52	-42.51
C[C@H](ONS(=O)(=O)C1=CC=C(Cl)C(C#N)=C1)C(=O)[O-]	REAL300017805661	0	27	-1.0	-51.54	285.49	3.74	-47.80
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1	REAL300017805662	0	42	-1.0	-51.17	361.47	4.70	-46.47
C[C@H](ONS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1)C(=O)[O-]	REAL300017805663	0	38	-1.0	-53.37	358.08	0.78	-52.59
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1	REAL300017805664	0	34	-1.0	-53.99	325.86	-0.89	-54.88
CC(=O)NCCC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])S1	REAL300017805665	0	36	-1.0	-58.09	345.36	1.86	-56.23
C[C@H](O[N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017805666	0	27	-2.0	-135.90	272.01	4.93	-130.97
C[C@H](ONS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1)C(=O)[O-]	REAL300017805667	0	29	-1.0	-49.33	306.68	4.72	-44.61
CCOC(=O)C1=C(C)C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C(C)N1	REAL300017805668	0	39	-1.0	-55.70	344.99	3.60	-52.10
C[C@H](O[N-]S(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017805669	0	25	-2.0	-124.83	265.74	4.30	-120.53
C[C@H](ONS(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017805669	1	26	-1.0	-53.76	268.90	3.88	-49.88
CC1=NC(C2=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])S2)=CS1	REAL300017805670	0	32	-1.0	-51.27	328.52	3.49	-47.78
C[C@H](ONS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1)C(=O)[O-]	REAL300017805671	0	46	-1.0	-48.88	383.82	6.56	-42.32
C[C@H](ONS(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1)C(=O)[O-]	REAL300017805672	0	36	-1.0	-52.13	346.50	2.51	-49.62
COC(=O)C1=CC=C(C)C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805673	0	35	-1.0	-47.99	311.95	4.26	-43.73
C[C@H](ONS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017805674	0	28	-1.0	-48.21	283.34	4.76	-43.45
C[C@H](O[N-]S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017805674	1	27	-2.0	-121.31	283.92	5.15	-116.16
COC1=CC(F)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1OC	REAL300017805675	0	34	-1.0	-52.55	310.02	2.16	-50.39
COC1=CC(C)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1OC	REAL300017805676	0	37	-1.0	-47.68	315.75	2.80	-44.88
C[C@H](O[N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017805677	0	27	-2.0	-122.24	296.97	5.99	-116.25
CC1=CC2=CC=CN=C2C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805678	0	34	-1.0	-57.84	306.65	4.57	-53.27
C[C@H](ONS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21)C(=O)[O-]	REAL300017805679	0	29	-1.0	-57.49	288.59	3.84	-53.65
CCOC(=O)C1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C(Br)=C1	REAL300017805680	0	35	-1.0	-50.19	335.14	5.08	-45.11
CCOC(=O)C1CCCN1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805681	0	37	-1.0	-54.65	324.65	3.68	-50.97
CNC(=O)C1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CN1C	REAL300017805682	0	34	-1.0	-52.33	313.44	0.58	-51.75
COC1=CC(C)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C(C)=C1	REAL300017805683	0	36	-1.0	-49.69	307.48	3.88	-45.81
C[C@H](ONS(=O)(=O)C1=CC2=C(C=C1Br)NC(=O)CO2)C(=O)[O-]	REAL300017805684	0	32	-1.0	-48.52	309.22	0.73	-47.79
C[C@H](ONS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2)C(=O)[O-]	REAL300017805685	0	34	-1.0	-51.37	315.92	2.56	-48.81
COC(=O)C1=CC=C(CS(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1	REAL300017805686	0	35	-1.0	-53.76	327.84	4.36	-49.40
COC(=O)C1CCN(S(=O)(=O)NO[C@@H](C)C(=O)[O-])CC1	REAL300017805687	0	37	-1.0	-52.11	322.27	2.76	-49.35
C[C@H](ONS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1)C(=O)[O-]	REAL300017805688	0	37	-1.0	-51.32	324.82	3.06	-48.26
COC(=O)C1=CC=CC(CS(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805689	0	35	-1.0	-58.91	328.02	4.36	-54.55
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-])O1	REAL300017805690	0	31	-2.0	-112.08	307.49	3.06	-109.02
CCOC(=O)C1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])O1	REAL300017805690	1	32	-1.0	-53.24	310.65	2.66	-50.58
COC(=O)CCOC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1	REAL300017805691	0	39	-1.0	-53.86	356.05	4.01	-49.85
COC1=CC(C)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1C	REAL300017805692	0	36	-1.0	-47.19	306.77	3.63	-43.56
C[C@H](ONS(=O)(=O)C1=CC=C2COC(=O)C2=C1)C(=O)[O-]	REAL300017805693	0	30	-1.0	-62.61	287.44	3.30	-59.31
C[C@H](O[N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017805694	0	28	-2.0	-124.53	284.69	5.33	-119.20
C[C@H](ONS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017805694	1	29	-1.0	-50.96	287.01	4.92	-46.04
C[C@H](ONS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017805695	0	28	-1.0	-47.97	287.91	4.87	-43.10
C[C@H](O[N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017805695	1	27	-2.0	-120.90	288.49	5.24	-115.66
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805696	0	31	-1.0	-52.61	281.50	5.14	-47.47
C[C@H](ONS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br)C(=O)[O-]	REAL300017805697	0	28	-1.0	-46.59	286.89	4.16	-42.43
C[C@H](O[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br)C(=O)[O-]	REAL300017805697	1	27	-2.0	-106.41	290.79	4.70	-101.71
C[C@H](O[N-]S(=O)(=O)C1=C(Br)C=CS1)C(=O)[O-]	REAL300017805698	0	22	-2.0	-117.51	258.39	2.89	-114.62
C[C@H](ONS(=O)(=O)C1=C(Br)C=CS1)C(=O)[O-]	REAL300017805698	1	23	-1.0	-48.72	261.55	2.48	-46.24
C[C@H](ONS(=O)(=O)C1=CC=CC2=C1COC2=O)C(=O)[O-]	REAL300017805699	0	30	-1.0	-51.67	280.74	3.21	-48.46
CC1=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C2=CC=CN=C2C=C1	REAL300017805700	0	34	-1.0	-51.82	299.13	4.31	-47.51
C[C@H](ONS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2)C(=O)[O-]	REAL300017805701	0	34	-1.0	-56.05	311.31	2.14	-53.91
C[C@H](O[N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl)C(=O)[O-]	REAL300017805702	0	24	-2.0	-110.49	275.70	2.64	-107.85
C[C@H](ONS(=O)(=O)C1=CC(Br)=CN=C1Cl)C(=O)[O-]	REAL300017805702	1	25	-1.0	-47.36	272.66	2.12	-45.24
C[C@H](ONS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F)C(=O)[O-]	REAL300017805703	0	28	-1.0	-51.45	279.73	3.63	-47.82
C[C@H](O[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F)C(=O)[O-]	REAL300017805703	1	27	-2.0	-110.00	279.98	4.08	-105.92
C[C@H](ONS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017805704	0	28	-1.0	-49.19	293.66	4.06	-45.13
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805705	0	35	-1.0	-56.55	329.10	1.46	-55.09
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-]	REAL300017805705	1	34	-2.0	-128.52	326.29	1.86	-126.66
CCN1C=C(S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017805706	0	30	-2.0	-123.13	296.41	4.16	-118.97
CCN1C=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017805706	1	31	-1.0	-64.21	292.96	3.81	-60.40
C[C@H](O[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017805707	0	27	-2.0	-126.83	279.65	4.74	-122.09
C[C@H](ONS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017805707	1	28	-1.0	-51.65	281.35	4.19	-47.46
C[C@H](ONS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017805708	0	28	-1.0	-45.31	283.69	3.67	-41.64
C[C@H](ONS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1)C(=O)[O-]	REAL300017805709	0	33	-1.0	-49.56	320.17	3.62	-45.94
C[C@H](O[N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017805710	0	27	-2.0	-125.28	286.09	5.24	-120.04
C[C@H](ONS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017805710	1	28	-1.0	-49.62	287.93	4.81	-44.81
C[C@H](ONS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017805711	0	40	-1.0	-50.36	360.51	6.21	-44.15
C[C@H](ONS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F)C(=O)[O-]	REAL300017805712	0	34	-1.0	-56.44	324.86	-0.34	-56.78
C[C@H](ONS(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F)C(=O)[O-]	REAL300017805712	1	33	-2.0	-106.33	321.57	-0.24	-106.57
CCC(=O)C1=CC=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805713	0	34	-1.0	-53.32	312.16	4.20	-49.12
CCOC(=O)N1CCN(S(=O)(=O)NO[C@@H](C)C(=O)[O-])CC1	REAL300017805714	0	39	-1.0	-49.31	337.51	1.80	-47.51
COC1=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C2=CC=C(Cl)N=C2C=C1	REAL300017805715	0	35	-1.0	-52.64	326.01	4.15	-48.49
C[C@H](ONS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017805716	0	36	-1.0	-54.85	335.06	4.51	-50.34
CC(C)CCN(CCC(C)C)S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805717	0	48	-1.0	-49.55	386.31	5.99	-43.56
COC(=O)C1=CC=C(Br)C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805718	0	32	-1.0	-48.64	313.34	4.15	-44.49
C[C@H](ONS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017805719	0	34	-1.0	-58.27	322.81	-0.35	-58.62
C[C@H](ONS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCCC2)=C1)C(=O)[O-]	REAL300017805720	0	41	-1.0	-60.68	371.01	2.06	-58.62
C[C@H](ONS(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017805721	0	32	-1.0	-53.42	314.15	0.47	-52.95
COC(=O)C1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC=C1Br	REAL300017805722	0	32	-1.0	-47.35	320.13	4.06	-43.29
CCOC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C2=CC=CC=C12	REAL300017805723	0	39	-1.0	-51.95	334.48	5.37	-46.58
CCOC1=CC=C(C)C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805724	0	36	-1.0	-49.71	310.30	4.57	-45.14
C[C@H](ONS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1)C(=O)[O-]	REAL300017805725	0	31	-1.0	-55.47	297.54	3.11	-52.36
C[C@H](ONS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017805726	0	33	-1.0	-53.91	309.64	4.06	-49.85
C[C@H](ONS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017805727	0	28	-1.0	-45.26	293.46	4.06	-41.20
CCOCCOC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1	REAL300017805728	0	40	-1.0	-50.87	356.07	3.40	-47.47
CCCCCOC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1	REAL300017805729	0	42	-1.0	-48.90	365.08	5.53	-43.37
C[C@H](O[N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017805730	0	27	-2.0	-131.28	279.87	5.48	-125.80
C[C@H](ONS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017805730	1	28	-1.0	-54.01	280.59	4.99	-49.02
COC(=O)C1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC=C1F	REAL300017805731	0	32	-1.0	-52.25	308.59	3.61	-48.64
COC(=O)C1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C(Cl)C=C1Cl	REAL300017805732	0	32	-1.0	-46.13	323.21	4.41	-41.72
COC(=O)C1=CC(S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-])=C(Cl)C=C1Cl	REAL300017805732	1	31	-2.0	-110.59	326.46	4.94	-105.65
COC(=O)C1=CC=C(OC)C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805733	0	36	-1.0	-51.51	328.27	3.89	-47.62
COC(=O)CC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])S1	REAL300017805734	0	32	-1.0	-55.02	318.62	3.54	-51.48
COC(=O)C1=CSC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805735	0	29	-1.0	-48.77	297.13	2.60	-46.17
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805736	0	38	-1.0	-47.88	328.76	4.79	-43.09
COC(=O)C1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC=C1Cl	REAL300017805737	0	32	-1.0	-47.51	316.39	3.97	-43.54
COC(=O)C1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC=C1C	REAL300017805738	0	35	-1.0	-52.57	320.08	4.11	-48.46
COC(=O)C1=CC=C(F)C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805739	0	32	-1.0	-52.89	306.07	3.60	-49.29
COC(=O)C1=CC=C(F)C(S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-])=C1	REAL300017805739	1	31	-2.0	-125.89	306.36	4.06	-121.83
C[C@H](ONS(=O)(=O)CC1=CC=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017805740	0	32	-1.0	-50.44	297.75	4.78	-45.66
C[C@H](ONS(=O)(=O)C1=CN=CC(Br)=C1)C(=O)[O-]	REAL300017805741	0	25	-1.0	-47.20	265.57	1.74	-45.46
C[C@H](ONS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1)C(=O)[O-]	REAL300017805742	0	30	-1.0	-49.19	305.63	4.41	-44.78
C[C@H](ONS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1)C(=O)[O-]	REAL300017805743	0	31	-1.0	-47.86	299.92	-1.60	-49.46
C[C@H](ONS(=O)(=O)C1=CC=C2N=C(C(C)(C)C)SC2=C1)C(=O)[O-]	REAL300017805744	0	40	-1.0	-50.81	362.24	4.89	-45.92
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805745	0	31	-1.0	-49.04	306.10	2.84	-46.20
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-]	REAL300017805745	1	30	-2.0	-122.65	304.07	3.27	-119.38
COC1=CC(C)=C(Br)C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805746	0	33	-1.0	-48.53	313.09	4.41	-44.12
CC(C)N1N=CC2=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC=C21	REAL300017805747	0	38	-1.0	-51.24	339.79	4.46	-46.78
CCCCCCN1C=C(S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-])C(=O)NC1=O	REAL300017805748	0	43	-2.0	-119.72	382.31	4.11	-115.61
CCCCCCN1C=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C(=O)NC1=O	REAL300017805748	1	44	-1.0	-64.81	383.59	4.05	-60.76
CC1=CN(C2=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C2F)N=C1	REAL300017805749	0	36	-1.0	-50.94	332.67	4.79	-46.15
COC(=O)C1=CC(OC)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])S1	REAL300017805750	0	33	-1.0	-51.58	326.83	1.98	-49.60
COC(=O)C1=CC(OC)=C(S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-])S1	REAL300017805750	1	32	-2.0	-120.65	324.11	2.42	-118.23
CCS(=O)(=O)NCCS(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805751	0	33	-1.0	-55.36	313.31	-2.27	-57.63
CC1=CC(Cl)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017805752	0	31	-1.0	-45.70	302.86	4.66	-41.04
C[C@H](O[N-]S(=O)(=O)C1=CC=C(Br)O1)C(=O)[O-]	REAL300017805753	0	22	-2.0	-111.88	250.47	2.07	-109.81
C[C@H](ONS(=O)(=O)C1=CC=C(Br)O1)C(=O)[O-]	REAL300017805753	1	23	-1.0	-51.40	253.45	1.66	-49.74
CC1=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])OC2=CC=C(F)C=C12	REAL300017805754	0	32	-1.0	-51.14	302.66	4.18	-46.96
CC1=C(S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-])OC2=CC=C(F)C=C12	REAL300017805754	1	31	-2.0	-117.71	299.67	4.59	-113.12
C[C@H](O[N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1)C(=O)[O-]	REAL300017805755	0	22	-2.0	-111.14	273.58	3.60	-107.54
C[C@H](ONS(=O)(=O)C1=C(Cl)SC(Br)=C1)C(=O)[O-]	REAL300017805755	1	23	-1.0	-44.29	271.46	3.11	-41.18
C[C@H](ONS(=O)(=O)C1=CC2=CC(F)=CC=C2S1)C(=O)[O-]	REAL300017805756	0	29	-1.0	-49.89	294.40	4.43	-45.46
C[C@H](ONS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1)C(=O)[O-]	REAL300017805757	0	29	-1.0	-49.89	304.88	4.88	-45.01
CC1=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C2=CC(Cl)=CC=C2S1	REAL300017805758	0	32	-1.0	-45.84	314.33	5.82	-40.02
C[C@H](ONS(=O)(=O)C1=CSC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017805759	0	29	-1.0	-52.17	297.63	4.71	-47.46
C[C@H](ONS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21)C(=O)[O-]	REAL300017805760	0	32	-1.0	-53.48	301.03	6.00	-47.48
C[C@H](ONS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017805761	0	32	-1.0	-54.68	298.86	5.54	-49.14
COC1=CC(Br)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1Cl	REAL300017805762	0	30	-1.0	-45.56	304.13	3.36	-42.20
C[C@H](ONS(=O)(=O)C1=CN(C)C(C(=O)NCC(F)(F)F)=C1)C(=O)[O-]	REAL300017805763	0	37	-1.0	-53.17	353.82	1.89	-51.28
CCOC(=O)C1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CN1C	REAL300017805764	0	36	-1.0	-50.15	332.29	3.97	-46.18
CCOC(=O)C1CC2=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC=C2O1	REAL300017805765	0	40	-1.0	-51.55	362.75	5.18	-46.37
C[C@H](ONS(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1)C(=O)[O-]	REAL300017805766	0	32	-1.0	-52.71	314.18	0.47	-52.24
C[C@H](ONS(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O)C(=O)[O-]	REAL300017805767	0	35	-1.0	-45.38	334.36	2.57	-42.81
C[C@H](ONS(=O)(=O)C1=CC=C(OCC2=NC=NN2C)C=C1)C(=O)[O-]	REAL300017805768	0	39	-1.0	-54.43	355.79	4.46	-49.97
CC1=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])SC2=CC=CC(F)=C12	REAL300017805769	0	32	-1.0	-51.67	309.00	4.94	-46.73
C[C@H](ONS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1)C(=O)[O-]	REAL300017805770	0	37	-1.0	-54.98	349.28	0.04	-54.94
C[C@H](O[N-]S(=O)(=O)C1=C(F)C=C(C#N)C=C1F)C(=O)[O-]	REAL300017805771	0	26	-2.0	-117.04	275.39	4.03	-113.01
CC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1N(C)C	REAL300017805772	0	37	-1.0	-48.78	323.98	3.59	-45.19
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805773	0	31	-1.0	-42.15	297.91	4.64	-37.51
CSC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1Cl	REAL300017805774	0	30	-1.0	-47.26	304.29	4.40	-42.86
C[C@H](ONS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N)C(=O)[O-]	REAL300017805775	0	29	-1.0	-70.06	283.63	3.49	-66.57
C[C@H](ONS(=O)(=O)CCC(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017805776	0	38	-1.0	-53.16	350.53	5.48	-47.68
C[C@H](ONS(=O)(=O)C1=CC(N(C)C)=CC=C1Br)C(=O)[O-]	REAL300017805777	0	34	-1.0	-50.24	311.05	3.92	-46.32
CC1=NN2C=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=NC2=C1Cl	REAL300017805778	0	31	-1.0	-49.65	310.06	2.89	-46.76
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805779	0	32	-1.0	-49.73	309.89	4.73	-45.00
CCC1=NN(C)C(CC)=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805780	0	38	-1.0	-48.24	325.39	3.52	-44.72
CCC1=NOC2=NC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C12	REAL300017805781	0	33	-1.0	-47.62	310.49	0.65	-46.97
CC1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC([N+](=O)[O-])=C1F	REAL300017805782	0	31	-1.0	-53.98	302.12	4.25	-49.73
C[C@H](ONS(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1)C(=O)[O-]	REAL300017805783	0	32	-1.0	-49.80	316.45	5.82	-43.98
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805784	0	32	-1.0	-49.67	299.73	4.29	-45.38
C[C@H](ONS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12)C(=O)[O-]	REAL300017805785	0	29	-1.0	-67.49	286.48	2.79	-64.70
C[C@H](O[N-]S(=O)(=O)C1=CN=C2NC=CC(Cl)=C12)C(=O)[O-]	REAL300017805785	1	28	-2.0	-141.55	283.32	3.21	-138.34
C[C@H](ONS(=O)(=O)CC1=CC=C(Cl)C=C1Br)C(=O)[O-]	REAL300017805786	0	29	-1.0	-50.87	306.48	4.77	-46.10
CCS(=O)(=O)[N-]C1=CC(OC)=CC=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805787	0	40	-2.0	-103.86	369.19	0.08	-103.78
CCS(=O)(=O)NC1=CC(OC)=CC=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805787	1	41	-1.0	-60.80	363.78	0.36	-60.44
CC(=O)NC1=CC(C)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1Br	REAL300017805788	0	36	-1.0	-51.68	331.47	3.24	-48.44
C[C@H](ONS(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O)C(=O)[O-]	REAL300017805789	0	34	-1.0	-60.32	321.12	1.72	-58.60
C[C@H](ONS(=O)(=O)C1=CN=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017805790	0	25	-1.0	-44.57	268.46	2.01	-42.56
C[C@H](O[N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017805790	1	24	-2.0	-108.02	271.52	2.53	-105.49
COC(=O)C1CCCCC1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805791	0	38	-1.0	-52.37	317.71	4.52	-47.85
COC(=O)C1(C2=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C2)CC1	REAL300017805792	0	39	-1.0	-50.82	347.42	5.56	-45.26
C[C@H](ONS(=O)(=O)CC1=CC=C(Cl)C=C1C#N)C(=O)[O-]	REAL300017805793	0	30	-1.0	-58.72	308.13	4.44	-54.28
C[C@H](ONS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1)C(=O)[O-]	REAL300017805794	0	32	-1.0	-47.64	317.68	1.02	-46.62
COC1=CC(Br)=C(F)C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805795	0	30	-1.0	-45.58	300.77	3.90	-41.68
COC1=CC(Br)=C(F)C=C1S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-]	REAL300017805795	1	29	-2.0	-117.26	301.51	3.80	-113.46
C[C@H](ONS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1)C(=O)[O-]	REAL300017805796	0	35	-1.0	-58.41	315.87	6.50	-51.91
CCC1=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C(C(=O)OC)O1	REAL300017805797	0	35	-1.0	-44.63	322.79	3.16	-41.47
C[C@H](ONS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1)C(=O)[O-]	REAL300017805798	0	43	-1.0	-60.91	360.66	4.71	-56.20
COC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C(C)=C1F	REAL300017805799	0	33	-1.0	-51.20	291.66	2.93	-48.27
C[C@H](ONS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1)C(=O)[O-]	REAL300017805800	0	46	-1.0	-52.47	372.93	4.71	-47.76
C[C@H](ONS(=O)(=O)C1CCCN(C(=O)C2=CC=CC(Cl)=C2)C1)C(=O)[O-]	REAL300017805801	0	43	-1.0	-56.48	381.83	5.35	-51.13
C[C@H](ONS(=O)(=O)C1CN(C(=O)C2CCCC2)C1)C(=O)[O-]	REAL300017805802	0	40	-1.0	-54.39	342.78	3.24	-51.15
C[C@H](ONS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1)C(=O)[O-]	REAL300017805803	0	37	-1.0	-56.28	348.10	3.77	-52.51
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805804	0	34	-1.0	-48.18	321.39	4.90	-43.28
C[C@H](ONS(=O)(=O)C1=CC(Br)=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017805805	0	26	-1.0	-44.20	292.27	4.45	-39.75
C[C@H](O[N-]S(=O)(=O)C1=CC(Br)=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017805805	1	25	-2.0	-109.96	295.33	4.97	-104.99
C[C@H](ONS(=O)(=O)C1=CC2=CC=CC=C2OCC1)C(=O)[O-]	REAL300017805806	0	35	-1.0	-51.58	310.36	4.41	-47.17
C[C@H](ONS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCCCO1)C(=O)[O-]	REAL300017805807	0	44	-1.0	-54.01	391.40	5.52	-48.49
C[C@H](ONS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCOC1)C(=O)[O-]	REAL300017805808	0	41	-1.0	-53.93	372.09	4.28	-49.65
COCCOC1=CC=C(F)C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805809	0	37	-1.0	-54.72	339.43	2.98	-51.74
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805810	0	40	-1.0	-57.19	358.58	4.51	-52.68
C[C@H](ONS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1)C(=O)[O-]	REAL300017805811	0	40	-1.0	-51.36	364.33	6.29	-45.07
C[C@H](O[N-]S(=O)(=O)C1=CC(Cl)=C(Br)C=C1F)C(=O)[O-]	REAL300017805812	0	25	-2.0	-112.35	287.88	4.49	-107.86
C[C@H](ONS(=O)(=O)C1=CC(Cl)=C(Br)C=C1F)C(=O)[O-]	REAL300017805812	1	26	-1.0	-47.60	287.44	4.03	-43.57
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC=C2O1	REAL300017805813	0	41	-1.0	-51.20	372.95	5.61	-45.59
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805814	0	38	-1.0	-47.71	333.64	5.19	-42.52
C[C@H](O[N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C(=O)[O-]	REAL300017805815	0	25	-2.0	-111.01	281.25	4.45	-106.56
C[C@H](ONS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C(=O)[O-]	REAL300017805815	1	26	-1.0	-50.10	277.97	3.92	-46.18
CC1=CC=C(C)C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1[N+](=O)[O-]	REAL300017805816	0	34	-1.0	-64.24	308.16	6.31	-57.93
C[C@H](ONS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1)C(=O)[O-]	REAL300017805817	0	32	-1.0	-51.02	310.24	4.73	-46.29
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017805818	0	36	-1.0	-47.24	335.85	5.74	-41.50
COC(=O)NC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1	REAL300017805819	0	34	-1.0	-51.10	316.42	1.16	-49.94
C[C@H](ONS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017805821	0	29	-1.0	-45.79	304.53	4.44	-41.35
C[C@H](ONS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C(=O)[O-]	REAL300017805822	0	29	-1.0	-51.13	290.08	3.95	-47.18
CC1=CC(Br)=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805823	0	29	-1.0	-50.16	291.77	4.21	-45.95
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805824	0	37	-1.0	-66.36	322.52	1.88	-64.48
CC(=O)NC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1Br	REAL300017805825	0	33	-1.0	-51.76	323.38	2.57	-49.19
C[C@H](ONS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C)C(=O)[O-]	REAL300017805826	0	37	-1.0	-65.83	331.01	3.13	-62.70
C[C@H](ONS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C(=O)[O-]	REAL300017805827	0	38	-1.0	-64.96	331.90	2.80	-62.16
C[C@H](ONS(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1)C(=O)[O-]	REAL300017805828	0	32	-1.0	-50.14	329.71	1.06	-49.08
C[C@H](O[N-]S(=O)(=O)C1=CC=C(Br)C(Cl)=C1Cl)C(=O)[O-]	REAL300017805829	0	25	-2.0	-111.23	293.96	4.93	-106.30
C[C@H](ONS(=O)(=O)C1=CC=C(Br)C(Cl)=C1Cl)C(=O)[O-]	REAL300017805829	1	26	-1.0	-48.77	290.69	4.40	-44.37
COC1=C(F)C=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017805830	0	32	-1.0	-46.26	312.72	3.76	-42.50
COC(=O)NC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017805831	0	36	-1.0	-53.13	339.78	2.28	-50.85
C[C@H](ONS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017805832	0	37	-1.0	-65.87	348.07	4.76	-61.11
COC(=O)C1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C(OC)=C1	REAL300017805833	0	36	-1.0	-51.71	328.31	3.90	-47.81
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805834	0	29	-1.0	-48.95	291.65	4.34	-44.61
CC1=CC(C)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017805835	0	34	-1.0	-56.11	308.93	4.85	-51.26
C[C@H](ONS(=O)(=O)CC1=CC=CC2=CC=CN=C21)C(=O)[O-]	REAL300017805836	0	34	-1.0	-56.05	313.09	4.23	-51.82
CCS(=O)(=O)CCOC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1	REAL300017805837	0	42	-1.0	-61.01	385.69	1.61	-59.40
C[C@H](ONS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)[O-]	REAL300017805838	0	32	-1.0	-59.45	288.52	-0.76	-60.21
C[C@H](ONS(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C)C(=O)[O-]	REAL300017805839	0	36	-1.0	-54.58	329.50	3.84	-50.74
C[C@H](ONS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)C(=O)[O-]	REAL300017805840	0	31	-1.0	-51.20	297.51	3.12	-48.08
COC1=CC(F)=C(S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-])C(F)=C1	REAL300017805841	0	29	-2.0	-123.55	284.24	2.95	-120.60
COC1=CC(F)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C(F)=C1	REAL300017805841	1	30	-1.0	-51.09	287.23	2.53	-48.56
CCOC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C(C)=C1	REAL300017805842	0	36	-1.0	-48.23	308.39	3.82	-44.41
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805843	0	34	-1.0	-59.68	325.86	-0.90	-60.58
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805844	0	35	-1.0	-53.61	320.13	4.62	-48.99
C[C@H](ONS(=O)(=O)C1=CC=CC=C1OC(F)F)C(=O)[O-]	REAL300017805845	0	30	-1.0	-48.56	283.55	3.50	-45.06
CCCOC(=O)C1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1	REAL300017805846	0	38	-1.0	-48.62	347.37	5.32	-43.30
C[C@H](ONS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCCCC2)=C1)C(=O)[O-]	REAL300017805847	0	44	-1.0	-59.79	386.37	2.92	-56.87
C[C@H](ONS(=O)(=O)C1=CC2=C(C=C1Br)OCCO2)C(=O)[O-]	REAL300017805848	0	32	-1.0	-49.31	303.02	2.66	-46.65
CCC(=O)NC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1	REAL300017805849	0	36	-1.0	-53.38	325.90	2.65	-50.73
C[C@H](ONS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017805850	0	32	-1.0	-53.24	311.94	4.70	-48.54
CCN(CC1=CC=CC=C1)S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805851	0	37	-1.0	-49.65	320.37	4.96	-44.69
C[C@H](ONS(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017805852	0	25	-1.0	-50.39	268.01	1.95	-48.44
C[C@H](O[N-]S(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017805852	1	24	-2.0	-110.22	271.23	2.47	-107.75
C[C@H](ONS(=O)(=O)C1=CC=CC2=C1OCCO2)C(=O)[O-]	REAL300017805853	0	32	-1.0	-51.39	288.43	2.92	-48.47
C[C@H](ONS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1)C(=O)[O-]	REAL300017805854	0	38	-1.0	-52.89	342.93	4.91	-47.98
C[C@H](ONS(=O)(=O)C1=CC(Br)=CC=C1F)C(=O)[O-]	REAL300017805855	0	26	-1.0	-50.25	272.80	3.58	-46.67
C[C@H](O[N-]S(=O)(=O)C1=CC(Br)=CC=C1F)C(=O)[O-]	REAL300017805855	1	25	-2.0	-119.65	273.06	4.04	-115.61
CC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1C(F)(F)F	REAL300017805856	0	32	-1.0	-52.19	303.68	4.46	-47.73
C[C@H](ONS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300017805857	0	32	-1.0	-55.62	321.91	3.70	-51.92
C[C@H](O[N-]S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300017805857	1	31	-2.0	-120.50	318.93	4.10	-116.40
CC1=NN(C)C2=NC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C12	REAL300017805858	0	34	-1.0	-52.59	315.40	2.65	-49.94
C[C@H](ONS(=O)(=O)CC1=CC=C(Br)C=C1F)C(=O)[O-]	REAL300017805859	0	29	-1.0	-53.23	299.82	4.35	-48.88
C[C@H](ONS(=O)(=O)CC1CCCN1C(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017805860	0	47	-1.0	-51.72	405.06	5.94	-45.78
CC1=NOC2=NC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C12	REAL300017805861	0	30	-1.0	-48.17	288.82	-0.09	-48.26
C[C@H](ONS(=O)(=O)C1=CC=C(CCCCl)C=C1)C(=O)[O-]	REAL300017805862	0	35	-1.0	-51.48	330.79	5.79	-45.69
C[C@H](ONS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017805863	0	28	-1.0	-44.73	286.88	4.16	-40.57
C[C@H](O[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017805863	1	27	-2.0	-114.95	290.81	4.70	-110.25
COC(=O)C1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C(C(=O)OC)S1	REAL300017805864	0	35	-1.0	-53.64	344.38	4.01	-49.63
COC(=O)C1=CC(S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-])=C(C(=O)OC)S1	REAL300017805864	1	34	-2.0	-127.30	342.15	4.43	-122.87
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805865	0	32	-1.0	-52.74	299.66	4.33	-48.41
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-]	REAL300017805865	1	31	-2.0	-128.46	297.89	4.74	-123.72
C[C@H](ONS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1)C(=O)[O-]	REAL300017805866	0	38	-1.0	-66.96	345.84	1.43	-65.53
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CN=C2S1	REAL300017805867	0	40	-1.0	-50.31	373.67	4.55	-45.76
C[C@H](ONS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL300017805868	0	33	-1.0	-49.76	319.21	3.50	-46.26
C[C@H](ONS(=O)(=O)C1=CC(Br)=CC=C1Cl)C(=O)[O-]	REAL300017805869	0	26	-1.0	-46.88	277.27	4.00	-42.88
C[C@H](O[N-]S(=O)(=O)C1=CC(Br)=CC=C1Cl)C(=O)[O-]	REAL300017805869	1	25	-2.0	-116.59	280.52	4.52	-112.07
COC1=CC(OC)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1Br	REAL300017805870	0	34	-1.0	-48.54	323.48	3.22	-45.32
C[C@H](ONS(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C)C(=O)[O-]	REAL300017805871	0	34	-1.0	-47.54	318.75	0.34	-47.20
C[C@H](ONS(=O)(=O)C1=CC=CC(COCC(F)(F)C(F)F)=C1)C(=O)[O-]	REAL300017805872	0	39	-1.0	-56.87	370.17	5.11	-51.76
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805873	0	31	-2.0	-91.61	290.72	4.20	-87.41
C[C@H](ONS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017805874	0	28	-2.0	-95.07	293.78	3.98	-91.09
C[C@H](ONS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017805875	0	35	-2.0	-96.86	334.17	2.09	-94.77
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805876	0	36	-2.0	-98.90	333.41	5.10	-93.80
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805877	0	35	-2.0	-99.41	324.43	4.56	-94.85
COC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1CC(=O)[O-]	REAL300017805878	0	35	-2.0	-103.19	328.17	3.62	-99.57
CC1=CC(C)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017805879	0	34	-2.0	-115.62	308.96	4.76	-110.86
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805880	0	32	-2.0	-116.72	301.83	2.28	-114.44
COC1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017805881	0	36	-2.0	-118.05	335.82	3.30	-114.75
C[C@H](ONS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1)C(=O)[O-]	REAL300017805882	0	39	-2.0	-94.56	354.37	4.54	-90.02
CCOC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017805883	0	35	-2.0	-124.95	326.84	4.47	-120.48
C[C@H](ONS(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017805884	0	25	-2.0	-91.89	281.21	3.18	-88.71
C[C@H](ONS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017805885	0	34	-2.0	-104.10	319.70	3.27	-100.83
C[C@H](ONS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017805886	0	38	-2.0	-97.84	357.28	4.74	-93.10
C[C@H](ONS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017805887	0	32	-2.0	-96.77	324.81	4.31	-92.46
C[C@H](ONS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017805888	0	38	-2.0	-97.17	367.09	5.22	-91.95
CC1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017805889	0	35	-2.0	-99.14	328.86	4.48	-94.66
CC1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017805890	0	41	-2.0	-98.88	371.14	5.41	-93.47
C[C@H](ONS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017805891	0	28	-2.0	-107.98	305.38	4.34	-103.64
C[C@H](ONS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C(=O)[O-]	REAL300017805892	0	28	-2.0	-90.73	299.72	4.39	-86.34
C[C@H](O[N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C(=O)[O-]	REAL300017805892	1	27	-3.0	-177.86	302.95	4.91	-172.95
C[C@H](ONS(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017805893	0	25	-2.0	-96.28	290.02	3.15	-93.13
C[C@H](O[N-]S(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017805893	1	24	-3.0	-172.20	287.13	3.57	-168.63
CC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017805894	0	34	-2.0	-119.89	306.77	4.73	-115.16
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805895	0	31	-2.0	-97.45	285.43	4.16	-93.29
C[C@H](ONS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017805896	0	28	-2.0	-93.98	298.82	4.10	-89.88
C[C@H](ONS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017805897	0	28	-2.0	-93.76	284.11	3.56	-90.20
CC1=C(C(=O)[O-])C=C(Br)C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805898	0	31	-2.0	-108.76	305.59	4.74	-104.02
C[C@H](ONS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017805899	0	28	-2.0	-97.32	284.52	3.93	-93.39
C[C@H](ONS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017805900	0	28	-2.0	-102.68	282.07	3.53	-99.15
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805901	0	31	-2.0	-91.95	299.64	4.60	-87.35
C[C@H](ONS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017805902	0	28	-2.0	-110.27	298.41	4.02	-106.25
C[C@H](ONS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017805903	0	28	-2.0	-107.25	296.06	3.93	-103.32
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1F	REAL300017805904	0	31	-2.0	-96.85	300.15	4.14	-92.71
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1Br	REAL300017805905	0	31	-2.0	-93.73	305.06	4.61	-89.12
CCOC(=O)C1=CC=C(Br)C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805906	0	35	-1.0	-48.25	335.15	5.08	-43.17
CCOC(=O)C1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC=C1F	REAL300017805907	0	35	-1.0	-52.35	330.46	4.54	-47.81
C[C@H](ONS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C(=O)[O-]	REAL300017805908	0	34	-1.0	-51.21	313.50	3.36	-47.85
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805909	0	45	-1.0	-62.93	378.37	6.40	-56.53
C[C@H](ONS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017805910	0	29	-1.0	-51.78	300.11	4.59	-47.19
C[C@H](ONS(=O)(=O)C1=CC=C(C#N)C=C1Cl)C(=O)[O-]	REAL300017805911	0	27	-1.0	-49.26	276.89	3.77	-45.49
CC(=O)NC1=CC(F)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1Cl	REAL300017805912	0	33	-1.0	-58.00	322.52	2.49	-55.51
CC(=O)NC1=CC(F)=C(S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-])C=C1Cl	REAL300017805912	1	32	-2.0	-123.53	322.64	2.94	-120.59
C[C@H](ONS(=O)(=O)C1=CC=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017805913	0	34	-1.0	-49.99	305.99	3.52	-46.47
COC1=CC(Cl)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1Cl	REAL300017805914	0	30	-1.0	-46.63	301.64	3.23	-43.40
CCC1=CC=CC(CC)=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805915	0	38	-1.0	-49.69	311.23	6.13	-43.56
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805916	0	38	-1.0	-51.18	329.00	1.68	-49.50
COC(=O)C1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CS1	REAL300017805917	0	29	-1.0	-48.74	296.35	2.61	-46.13
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805918	0	35	-1.0	-52.66	331.89	5.23	-47.43
C[C@H](ONS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300017805919	0	37	-1.0	-50.01	354.50	6.28	-43.73
C[C@H](ONS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300017805920	0	32	-1.0	-49.58	315.51	3.63	-45.95
C[C@H](O[N-]S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300017805920	1	31	-2.0	-125.89	312.70	4.04	-121.85
C[C@H](ONS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300017805921	0	32	-1.0	-55.40	332.23	4.15	-51.25
C[C@H](O[N-]S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300017805921	1	31	-2.0	-120.42	329.42	4.56	-115.86
COC(=O)C1=CC=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1C	REAL300017805922	0	35	-1.0	-56.45	306.89	4.11	-52.34
C[C@H](ONS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017805923	0	28	-1.0	-44.82	298.58	4.23	-40.59
COC1=C(F)C=C(Br)C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805924	0	30	-1.0	-46.53	305.20	3.52	-43.01
COC1=C(F)C=C(Br)C=C1S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-]	REAL300017805924	1	29	-2.0	-112.76	299.46	3.94	-108.82
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805925	0	38	-1.0	-53.13	328.27	3.54	-49.59
CCOC(=O)N1CCC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])CC1	REAL300017805926	0	40	-1.0	-57.05	339.93	2.80	-54.25
CC1=NC(C2=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C2)=CO1	REAL300017805927	0	35	-1.0	-52.21	325.65	2.00	-50.21
C[C@H](ONS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017805928	0	25	-1.0	-45.61	276.16	2.01	-43.60
C[C@H](O[N-]S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017805928	1	24	-2.0	-105.26	273.35	2.43	-102.83
C[C@H](ONS(=O)(=O)C1=CC=C2OCCCC2=C1)C(=O)[O-]	REAL300017805929	0	34	-1.0	-51.11	302.95	3.56	-47.55
COC1=CC=C(Cl)C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805930	0	30	-1.0	-49.93	285.62	2.68	-47.25
COC(=O)C1=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C2=CC=CC=C2S1	REAL300017805931	0	35	-1.0	-51.41	335.84	5.47	-45.94
COC(=O)C1=C(S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-])C2=CC=CC=C2S1	REAL300017805931	1	34	-2.0	-134.49	326.53	6.22	-128.27
C[C@H](ONS(=O)(=O)C1CCN(C(=O)OCC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300017805932	0	47	-1.0	-55.32	400.00	5.88	-49.44
C[C@H](ONS(=O)(=O)C1CCCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017805933	0	47	-1.0	-55.72	404.66	5.94	-49.78
C[C@H](ONS(=O)(=O)C1=CC2=C(C=C1Br)CCC(=O)N2)C(=O)[O-]	REAL300017805934	0	34	-1.0	-50.38	318.34	2.69	-47.69
COC(=O)CC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1	REAL300017805935	0	35	-1.0	-54.70	326.20	4.39	-50.31
CC1=CC=C(N2C=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=N2)C=C1	REAL300017805936	0	36	-1.0	-50.43	331.21	4.73	-45.70
C[C@H](ONS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017805937	0	44	-1.0	-53.22	389.26	5.13	-48.09
C[C@H](ONS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017805938	0	44	-1.0	-62.63	386.08	5.00	-57.63
C[C@H](ONS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017805939	0	41	-1.0	-52.12	373.14	4.23	-47.89
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])S1	REAL300017805940	0	28	-1.0	-46.19	287.38	3.26	-42.93
CC(=O)N1CCC2=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C21	REAL300017805941	0	37	-1.0	-70.40	328.25	3.98	-66.42
C[C@H](ONS(=O)(=O)C1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017805942	0	26	-1.0	-50.71	273.46	3.95	-46.76
C[C@H](O[N-]S(=O)(=O)C1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017805942	1	25	-2.0	-117.37	277.58	4.48	-112.89
C[C@H](ONS(=O)(=O)C1=CC=C(Cl)C(Br)=C1)C(=O)[O-]	REAL300017805943	0	26	-1.0	-48.77	285.39	4.01	-44.76
COC1=CC(C)=CC(C)=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805944	0	36	-1.0	-51.43	310.54	4.66	-46.77
COC(=O)C1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1F	REAL300017805945	0	32	-1.0	-54.43	308.40	3.62	-50.81
COC1=CC=C(Cl)C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805946	0	30	-1.0	-48.45	290.34	3.75	-44.70
C[C@H](ONS(=O)(=O)C1=CC=C(C#N)C(Br)=C1)C(=O)[O-]	REAL300017805947	0	27	-1.0	-45.84	289.74	3.83	-42.01
COC1=CC(C)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1Cl	REAL300017805948	0	33	-1.0	-52.29	310.15	3.52	-48.77
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])S1	REAL300017805949	0	32	-1.0	-47.17	326.99	3.69	-43.48
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)[N-]O[C@@H](C)C(=O)[O-])S1	REAL300017805949	1	31	-2.0	-110.20	324.45	4.13	-106.07
CC(=O)NC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1F	REAL300017805950	0	33	-1.0	-52.45	310.45	1.95	-50.50
COC1=CC(Cl)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1OC	REAL300017805951	0	34	-1.0	-49.31	314.65	2.58	-46.73
C[C@H](ONS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1)C(=O)[O-]	REAL300017805952	0	30	-1.0	-49.64	294.56	2.58	-47.06
C[C@H](ONS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1)C(=O)[O-]	REAL300017805953	0	29	-1.0	-49.48	293.40	3.99	-45.49
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1C	REAL300017805954	0	37	-1.0	-51.84	340.40	0.02	-51.82
CCOC(=O)C1=CC2=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC=C2S1	REAL300017805955	0	38	-1.0	-49.44	363.88	5.98	-43.46
COC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C(Br)=C1	REAL300017805956	0	30	-1.0	-49.94	288.13	2.80	-47.14
C[C@H](ONS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1)C(=O)[O-]	REAL300017805957	0	31	-1.0	-60.01	305.86	-1.45	-61.46
CC1=CC2=C(C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-])OCO2	REAL300017805958	0	32	-1.0	-46.24	283.06	2.26	-43.98
C[C@H](ONS(=O)(=O)C1=CC2=CC(Br)=CC=C2OC1)C(=O)[O-]	REAL300017805959	0	32	-1.0	-48.62	316.28	4.07	-44.55
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805960	0	32	-1.0	-57.58	295.65	4.41	-53.17
C[C@H](ONS(=O)(=O)C1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017805961	0	26	-1.0	-47.77	272.70	3.88	-43.89
C[C@H](ONS(=O)(=O)C1=CC(Cl)=CC=C1Br)C(=O)[O-]	REAL300017805962	0	26	-1.0	-45.93	275.40	4.01	-41.92
C[C@H](O[N-]S(=O)(=O)C1=CC(Cl)=CC=C1Br)C(=O)[O-]	REAL300017805962	1	25	-2.0	-115.86	279.31	4.55	-111.31
COC1=CC2=C(C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-])OCC(=O)N2	REAL300017805963	0	36	-1.0	-50.83	324.28	0.46	-50.37
C[C@H](ONS(=O)(=O)C1=CC=CC2=NSN=C21)C(=O)[O-]	REAL300017805964	0	27	-1.0	-57.13	271.84	1.37	-55.76
C[C@H](ONS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1Br)C(=O)[O-]	REAL300017805965	0	29	-1.0	-45.50	297.33	4.49	-41.01
C[C@H](ONS(=O)(=O)C1=CC=CC(Br)=C1F)C(=O)[O-]	REAL300017805966	0	26	-1.0	-55.45	271.99	3.56	-51.89
C[C@H](O[N-]S(=O)(=O)C1=CC=CC(Br)=C1F)C(=O)[O-]	REAL300017805966	1	25	-2.0	-121.00	272.36	4.02	-116.98
COC(=O)C1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1OC	REAL300017805967	0	36	-1.0	-52.56	331.16	3.64	-48.92
C[C@H](ONS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017805968	0	30	-1.0	-52.03	300.32	0.22	-51.81
C[C@H](ONS(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2)C(=O)[O-]	REAL300017805969	0	37	-1.0	-55.96	322.01	4.43	-51.53
C[C@H](ONS(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1)C(=O)[O-]	REAL300017805970	0	30	-1.0	-51.94	305.91	4.12	-47.82
C[C@H](ONS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017805971	0	28	-2.0	-91.17	297.00	4.32	-86.85
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805972	0	32	-2.0	-98.43	301.95	3.79	-94.64
C[C@H](ONS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017805973	0	29	-2.0	-99.50	286.52	1.54	-97.96
C[C@H](ONS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017805974	0	32	-2.0	-101.59	309.16	4.80	-96.79
C[C@H](ONS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017805975	0	28	-2.0	-92.93	286.96	4.07	-88.86
C[C@H](ONS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017805976	0	34	-2.0	-97.98	321.28	5.09	-92.89
C[C@H](ONS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F)C(=O)[O-]	REAL300017805977	0	28	-2.0	-96.27	279.91	3.51	-92.76
C[C@H](ONS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017805978	0	31	-2.0	-99.36	299.88	4.29	-95.07
COC1=CC=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017805979	0	32	-2.0	-124.38	305.00	3.56	-120.82
C[C@H](ONS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017805980	0	32	-2.0	-98.71	308.78	3.79	-94.92
C[C@H](ONS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017805981	0	32	-2.0	-98.04	314.84	3.84	-94.20
C[C@H](ONS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F)C(=O)[O-]	REAL300017805982	0	28	-2.0	-100.49	279.71	3.52	-96.97
C[C@H](ONS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017805983	0	28	-2.0	-99.07	290.04	3.89	-95.18
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1	REAL300017805984	0	31	-2.0	-124.49	299.52	4.14	-120.35
C[C@H](ONS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017805985	0	36	-2.0	-98.98	341.28	4.90	-94.08
C[C@H](ONS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017805986	0	28	-2.0	-92.97	286.21	3.57	-89.40
C[C@H](O[N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017805986	1	27	-3.0	-176.88	286.30	4.03	-172.85
CC1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017805987	0	34	-2.0	-98.90	310.41	4.56	-94.34
C[C@H](ONS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017805988	0	30	-2.0	-103.57	305.73	4.16	-99.41
C[C@H](ONS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1Br)C(=O)[O-]	REAL300017805989	0	28	-2.0	-92.13	291.52	4.08	-88.05
COC1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017805990	0	32	-2.0	-102.20	311.60	3.99	-98.21
C[C@H](ONS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017805991	0	28	-2.0	-98.23	293.78	3.99	-94.24
CC1=C(Br)C=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017805992	0	31	-2.0	-111.60	315.41	4.65	-106.95
CC1=C(Br)C=C(C(=O)[O-])C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805993	0	31	-2.0	-91.98	303.67	4.67	-87.31
CC1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017805994	0	31	-2.0	-118.76	302.54	4.14	-114.62
COC1=CC(Br)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017805995	0	32	-2.0	-97.77	314.22	4.12	-93.65
CC1=CC(F)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017805996	0	31	-2.0	-97.71	299.57	4.15	-93.56
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=C1Cl	REAL300017805997	0	31	-2.0	-94.63	303.01	4.50	-90.13
CC1=CC(S(=O)(=O)NO[C@@H](C)C(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017805998	0	31	-2.0	-115.92	308.93	4.46	-111.46
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NO[C@@H](C)C(=O)[O-]	REAL300017805999	0	31	-2.0	-108.71	301.02	4.64	-104.07
COC1=CC(Cl)=C(S(=O)(=O)NO[C@@H](C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017806000	0	32	-2.0	-98.76	311.79	4.00	-94.76
CC1=CC=C(CS(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1F	REAL300017814958	0	35	-1.0	-55.80	316.98	1.70	-54.10
CC1=C(Br)C=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017814959	0	34	-1.0	-50.23	331.25	2.10	-48.13
COC(=O)C1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC(F)=C1F	REAL300017814960	0	35	-1.0	-52.49	332.12	1.03	-51.46
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017814961	0	41	-1.0	-54.49	350.88	1.73	-52.76
O=C([O-])C[C@H](O)CNS(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017814962	0	47	-1.0	-50.29	353.59	1.97	-48.32
CC1=NC2=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=CC=C2C=C1	REAL300017814963	0	37	-1.0	-57.03	319.73	1.96	-55.07
O=C([O-])C[C@H](O)CNS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017814964	0	37	-1.0	-59.85	331.28	2.16	-57.69
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017814965	0	40	-1.0	-53.05	343.66	-1.17	-54.22
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017814966	0	43	-1.0	-55.39	380.78	1.43	-53.96
N#CC1=CC(F)=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1Br	REAL300017814967	0	30	-1.0	-49.82	305.25	0.93	-48.89
N#CC1=CC(F)=C(S(=O)(=O)[N-]C[C@@H](O)CC(=O)[O-])C=C1Br	REAL300017814967	1	29	-2.0	-98.71	310.47	0.83	-97.88
CC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C1Cl	REAL300017814968	0	32	-1.0	-49.87	301.97	1.39	-48.48
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017814969	0	35	-1.0	-57.68	314.62	1.27	-56.41
CC1=CSC(C2=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C2)=N1	REAL300017814970	0	38	-1.0	-52.73	352.75	1.76	-50.97
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1F	REAL300017814971	0	35	-1.0	-53.24	334.42	1.15	-52.09
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-]C[C@@H](O)CC(=O)[O-])=C1F	REAL300017814971	1	34	-2.0	-109.59	339.65	1.05	-108.54
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017814972	0	38	-1.0	-54.13	339.80	1.31	-52.82
CC1=C(Br)C=CC=C1CS(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017814973	0	35	-1.0	-54.44	324.16	2.08	-52.36
O=C([O-])C[C@H](O)CNS(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017814974	0	32	-1.0	-53.61	310.13	1.50	-52.11
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017814975	0	29	-1.0	-48.85	304.53	1.42	-47.43
CC1=CC(C(N)=O)=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017814976	0	36	-1.0	-58.91	322.43	-2.28	-61.19
CCCCCCCCOC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017814977	0	54	-1.0	-50.95	446.84	5.22	-45.73
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017814978	0	44	-1.0	-55.17	376.36	2.63	-52.54
CCCOC1=CC=C(Br)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017814979	0	39	-1.0	-51.64	351.67	2.46	-49.18
O=C([O-])C[C@H](O)CNS(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017814980	0	35	-1.0	-54.66	318.17	1.85	-52.81
O=C([O-])C[C@H](O)CNS(=O)(=O)CCC1=CC=CC=C1F	REAL300017814981	0	35	-1.0	-55.02	317.33	1.82	-53.20
O=C([O-])C[C@H](O)CNS(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017814982	0	35	-1.0	-54.03	324.43	2.14	-51.89
COC1=CC(F)=C(Br)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017814983	0	33	-1.0	-50.39	314.06	0.78	-49.61
COC1=CC2=C(C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(=O)NCCC2	REAL300017814984	0	44	-1.0	-59.89	363.14	-0.80	-60.69
CC(=O)N1CCC2=C(C=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])S2)C1	REAL300017814985	0	40	-1.0	-55.95	356.32	0.72	-55.23
CC1=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017814986	0	36	-1.0	-52.62	341.07	2.88	-49.74
NC(=O)C1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C(F)C=C1Br	REAL300017814987	0	33	-1.0	-52.09	315.54	-2.56	-54.65
NC(=O)C1=CC(S(=O)(=O)[N-]C[C@@H](O)CC(=O)[O-])=C(F)C=C1Br	REAL300017814987	1	32	-2.0	-101.67	320.75	-2.66	-104.33
O=C([O-])C[C@H](O)CNS(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017814988	0	32	-1.0	-53.20	313.35	1.62	-51.58
CCC(C)OC1=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017814989	0	42	-1.0	-52.81	356.53	1.95	-50.86
CC(CC(F)(F)F)CS(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017814990	0	34	-1.0	-55.76	301.73	0.50	-55.26
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017814991	0	36	-1.0	-56.16	332.78	2.10	-54.06
CC1=COC(C2=CC=C(C)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C2)=N1	REAL300017814992	0	41	-1.0	-54.51	359.17	0.28	-54.23
COC1=CC(F)=CC=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017814993	0	33	-1.0	-51.12	293.43	0.18	-50.94
COC(=O)C1=C(C)C=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])O1	REAL300017814994	0	35	-1.0	-51.81	323.94	-0.34	-52.15
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]C[C@@H](O)CC(=O)[O-])O1	REAL300017814994	1	34	-2.0	-103.42	321.94	-0.76	-104.18
CCC1=NC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CN1CC1CC1	REAL300017814995	0	42	-1.0	-55.44	363.19	2.37	-53.07
CC(=O)N1CC2=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C2C1	REAL300017814996	0	40	-1.0	-58.50	349.93	0.76	-57.74
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017814997	0	32	-1.0	-50.83	306.25	-0.21	-51.04
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017814998	0	32	-1.0	-59.41	315.97	0.09	-59.32
CCCOC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1C(C)C	REAL300017814999	0	48	-1.0	-50.91	397.96	3.34	-47.57
CC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017815000	0	37	-1.0	-52.81	329.64	2.75	-50.06
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017815254	0	32	-1.0	-52.74	298.69	1.16	-51.58
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017815255	0	32	-1.0	-49.12	321.97	1.80	-47.32
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017815256	0	32	-1.0	-50.10	303.52	1.04	-49.06
CC1=CC(Br)=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815257	0	32	-1.0	-50.29	309.21	1.57	-48.72
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815258	0	40	-1.0	-55.76	330.01	-1.55	-57.31
CSC1=CC=CC=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815259	0	33	-1.0	-53.19	290.77	0.45	-52.74
CC(=O)NC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1Br	REAL300017815260	0	36	-1.0	-54.27	340.79	-0.07	-54.34
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815261	0	40	-1.0	-62.38	346.98	0.18	-62.20
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017815262	0	41	-1.0	-56.05	339.11	-0.99	-57.04
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1	REAL300017815263	0	35	-1.0	-53.26	346.97	-1.59	-54.85
COC1=C(F)C=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017815264	0	35	-1.0	-51.72	329.98	1.12	-50.60
COC(=O)NC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017815265	0	39	-1.0	-53.15	357.21	-0.36	-53.51
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017815266	0	40	-1.0	-62.84	365.50	2.11	-60.73
COC(=O)C1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(OC)=C1	REAL300017815267	0	39	-1.0	-53.33	341.67	0.77	-52.56
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815268	0	32	-1.0	-49.26	308.19	1.85	-47.41
CC1=CC(C)=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017815269	0	37	-1.0	-53.89	325.43	2.35	-51.54
O=C([O-])C[C@H](O)CNS(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017815270	0	37	-1.0	-59.93	330.15	1.53	-58.40
CCS(=O)(=O)CCOC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815271	0	45	-1.0	-61.45	402.95	-1.04	-62.49
O=C([O-])C[C@H](O)CNS(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017815272	0	35	-1.0	-62.62	310.47	-3.27	-65.89
CN1C(=O)N(C)C2=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C21	REAL300017815273	0	39	-1.0	-55.98	346.75	1.20	-54.78
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017815274	0	34	-1.0	-57.60	314.75	0.46	-57.14
COC1=CC(F)=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(F)=C1	REAL300017815275	0	33	-1.0	-52.48	304.48	-0.14	-52.62
COC1=CC(F)=C(S(=O)(=O)[N-]C[C@@H](O)CC(=O)[O-])C(F)=C1	REAL300017815275	1	32	-2.0	-110.80	302.48	-0.54	-111.34
CCOC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(C)=C1	REAL300017815276	0	39	-1.0	-51.07	332.54	1.41	-49.66
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815277	0	37	-1.0	-56.86	343.12	-3.54	-60.40
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815278	0	38	-1.0	-55.94	338.43	1.99	-53.95
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017815279	0	33	-1.0	-52.78	296.80	0.38	-52.40
CSC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815280	0	33	-1.0	-51.29	306.70	1.31	-49.98
CCCOC(=O)C1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815281	0	41	-1.0	-52.17	364.63	2.67	-49.50
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC2=C(C=C1Br)OCCO2	REAL300017815282	0	35	-1.0	-52.08	327.42	0.19	-51.89
CCC(=O)NC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815283	0	39	-1.0	-57.57	343.16	-0.01	-57.58
O=C([O-])C[C@H](O)CNS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017815284	0	35	-1.0	-55.91	329.00	1.98	-53.93
CCN(CC1=CC=CC=C1)S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815285	0	40	-1.0	-52.23	335.31	2.10	-50.13
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017815286	0	28	-1.0	-50.57	280.24	-1.11	-51.68
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017815287	0	35	-1.0	-53.33	301.01	-0.15	-53.48
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017815288	0	34	-1.0	-52.98	302.62	0.74	-52.24
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017815289	0	41	-1.0	-54.02	360.22	2.27	-51.75
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017815290	0	29	-1.0	-50.67	286.07	0.66	-50.01
CC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1C(F)(F)F	REAL300017815291	0	35	-1.0	-51.39	320.94	1.81	-49.58
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017815292	0	35	-1.0	-53.48	339.33	1.02	-52.46
CC1=NN(C)C2=NC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C12	REAL300017815293	0	37	-1.0	-53.65	332.82	0.01	-53.64
O=C([O-])C[C@H](O)CNS(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017815294	0	32	-1.0	-54.62	316.88	1.65	-52.97
CC1=NOC2=NC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C12	REAL300017815295	0	33	-1.0	-54.76	306.25	-2.73	-57.49
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017815296	0	38	-1.0	-52.99	348.05	3.13	-49.86
COCC1=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815297	0	36	-1.0	-52.89	321.57	0.01	-52.88
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017815298	0	31	-1.0	-51.60	311.19	1.71	-49.89
COC(=O)C1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C(C(=O)OC)S1	REAL300017815299	0	38	-1.0	-55.54	361.74	1.50	-54.04
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815300	0	35	-1.0	-54.83	316.93	1.85	-52.98
O=C([O-])C[C@H](O)CNS(=O)(=O)CC1=CC=CC=C1Cl	REAL300017815301	0	32	-1.0	-54.76	303.83	1.43	-53.33
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017815302	0	41	-1.0	-64.40	363.10	-1.21	-65.61
O=C([O-])C[C@H](O)CNS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017815303	0	36	-1.0	-55.01	336.26	0.79	-54.22
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017815304	0	29	-1.0	-49.87	289.47	0.96	-48.91
COC1=CC(OC)=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1Br	REAL300017815305	0	37	-1.0	-53.05	336.94	0.10	-52.95
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CN=C21	REAL300017815306	0	37	-1.0	-53.37	336.18	-2.30	-55.67
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815307	0	34	-2.0	-98.24	314.74	1.78	-96.46
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017815308	0	31	-2.0	-101.06	311.21	1.33	-99.73
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815309	0	38	-2.0	-95.80	351.42	-0.57	-96.37
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815310	0	39	-2.0	-103.67	346.83	1.97	-101.70
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815311	0	38	-2.0	-103.54	337.67	1.45	-102.09
COC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1CC(=O)[O-]	REAL300017815312	0	38	-2.0	-106.28	345.43	0.98	-105.30
CC1=CC(C)=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017815313	0	37	-2.0	-104.87	325.53	2.27	-102.60
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815314	0	35	-2.0	-106.04	318.35	-0.20	-106.24
COC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017815315	0	39	-2.0	-105.57	353.28	0.66	-104.91
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017815316	0	42	-2.0	-94.71	371.80	1.90	-92.81
CCOC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017815317	0	38	-2.0	-110.54	344.10	1.82	-108.72
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1	REAL300017815318	0	28	-2.0	-95.52	293.03	0.14	-95.38
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017815319	0	28	-2.0	-101.98	286.62	-0.13	-102.11
CC1=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C(C(=O)[O-])O1	REAL300017815320	0	31	-2.0	-101.36	298.89	-0.04	-101.40
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017815321	0	37	-2.0	-107.83	337.13	0.62	-107.21
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1F	REAL300017815322	0	41	-2.0	-101.02	374.72	2.10	-98.92
O=C([O-])COC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1Cl	REAL300017815323	0	35	-2.0	-98.33	342.07	1.67	-96.66
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1Cl	REAL300017815324	0	41	-2.0	-99.89	384.52	2.58	-97.31
CC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017815325	0	38	-2.0	-98.29	346.12	1.84	-96.45
CC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017815326	0	44	-2.0	-99.22	388.57	2.77	-96.45
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017815327	0	31	-2.0	-97.00	322.65	1.70	-95.30
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017815328	0	31	-2.0	-93.09	311.75	1.36	-91.73
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1	REAL300017815329	0	28	-2.0	-93.94	303.27	0.39	-93.55
CC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017815330	0	37	-2.0	-105.12	328.38	2.37	-102.75
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815331	0	34	-2.0	-98.28	309.57	1.75	-96.53
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017815332	0	31	-2.0	-98.20	316.26	1.46	-96.74
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017815333	0	31	-2.0	-97.87	301.38	0.91	-96.96
CC1=C(C(=O)[O-])C=C(Br)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815334	0	34	-2.0	-95.93	326.13	2.14	-93.79
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017815335	0	31	-2.0	-94.59	296.54	0.89	-93.70
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017815336	0	31	-2.0	-99.96	299.50	0.89	-99.07
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815337	0	34	-2.0	-98.96	323.42	2.18	-96.78
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017815338	0	31	-2.0	-99.57	315.68	1.38	-98.19
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017815339	0	31	-2.0	-96.68	313.33	1.29	-95.39
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1F	REAL300017815340	0	34	-2.0	-98.21	313.41	1.22	-96.99
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1Br	REAL300017815341	0	34	-2.0	-99.22	329.52	2.16	-97.06
CCOC(=O)C1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C1F	REAL300017815342	0	38	-1.0	-53.22	347.72	1.89	-51.33
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017815343	0	37	-1.0	-55.88	328.34	0.94	-54.94
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017815344	0	29	-1.0	-50.31	274.57	0.40	-49.91
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815345	0	48	-1.0	-58.73	380.12	3.48	-55.25
O=C([O-])C[C@H](O)CNS(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017815346	0	32	-1.0	-53.83	317.30	1.88	-51.95
N#CC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(Cl)=C1	REAL300017815347	0	30	-1.0	-51.44	288.86	0.72	-50.72
CC(=O)NC1=CC(F)=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1Cl	REAL300017815348	0	36	-1.0	-54.87	334.95	-0.44	-55.31
CC1CC2=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C2O1	REAL300017815349	0	37	-1.0	-51.90	323.57	0.91	-50.99
COC1=CC(Cl)=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1Cl	REAL300017815350	0	33	-1.0	-49.99	313.72	0.19	-49.80
CCC1=CC=CC(CC)=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815351	0	41	-1.0	-49.66	323.64	3.48	-46.18
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815352	0	41	-1.0	-57.02	353.81	-0.76	-57.78
COC(=O)C1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CS1	REAL300017815353	0	32	-1.0	-54.84	313.78	-0.05	-54.89
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815354	0	38	-1.0	-54.69	349.57	2.79	-51.90
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017815355	0	40	-1.0	-52.24	371.91	3.64	-48.60
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017815356	0	35	-1.0	-52.53	330.26	1.14	-51.39
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017815357	0	35	-1.0	-53.19	349.65	1.47	-51.72
COC(=O)C1=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1C	REAL300017815358	0	38	-1.0	-53.82	330.50	1.67	-52.15
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017815359	0	31	-1.0	-50.32	316.02	1.58	-48.74
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CCOC(=O)N1CCC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])CC1	REAL300017815362	0	43	-1.0	-54.92	360.65	0.16	-54.76
CC1=NC(C2=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C2)=CO1	REAL300017815363	0	38	-1.0	-55.91	342.89	-0.65	-56.56
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O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017815365	0	32	-1.0	-52.70	292.56	-1.05	-53.75
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COC1=CC=C(Cl)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815367	0	33	-1.0	-52.28	297.64	-0.37	-52.65
COC(=O)C1=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C2=CC=CC=C2S1	REAL300017815368	0	38	-1.0	-55.03	346.33	3.27	-51.76
COC(=O)CC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815369	0	38	-1.0	-56.51	343.46	1.73	-54.78
CC1=CC=C(N2C=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=N2)C=C1	REAL300017815370	0	39	-1.0	-53.83	348.48	2.07	-51.76
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O=C([O-])C[C@H](O)CNS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017815373	0	44	-1.0	-57.14	389.87	1.50	-55.64
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])S1	REAL300017815374	0	31	-1.0	-52.04	304.64	0.62	-51.42
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C21	REAL300017815375	0	40	-1.0	-64.15	347.03	1.41	-62.74
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017815376	0	29	-1.0	-51.68	297.79	1.47	-50.21
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017815377	0	29	-1.0	-49.86	302.63	1.37	-48.49
COC1=CC(C)=CC(C)=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815378	0	39	-1.0	-53.07	330.08	2.04	-51.03
COC(=O)C1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1F	REAL300017815379	0	35	-1.0	-54.47	325.82	0.97	-53.50
COC1=CC=C(Cl)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815380	0	33	-1.0	-52.34	303.76	0.63	-51.71
COC1=CC=C(C)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815381	0	36	-1.0	-52.76	310.68	0.48	-52.28
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COC1=CC(C)=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1Cl	REAL300017815383	0	36	-1.0	-51.65	326.77	1.03	-50.62
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])S1	REAL300017815384	0	35	-1.0	-50.30	340.42	0.93	-49.37
CC(=O)NC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1F	REAL300017815385	0	36	-1.0	-54.61	327.69	-0.70	-55.31
COC1=CC(Cl)=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1OC	REAL300017815386	0	37	-1.0	-51.54	326.91	-0.46	-52.00
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017815387	0	33	-1.0	-52.84	311.97	-0.07	-52.91
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CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1C	REAL300017815389	0	40	-1.0	-56.28	358.36	-2.74	-59.02
CCOC(=O)C1=CC2=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C2S1	REAL300017815390	0	41	-1.0	-53.37	381.14	3.33	-50.04
COC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(Br)=C1	REAL300017815391	0	33	-1.0	-50.95	312.43	0.33	-50.62
CS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=N1	REAL300017815392	0	34	-1.0	-59.86	323.28	-4.10	-63.96
CC1=CC2=C(C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-])OCO2	REAL300017815393	0	35	-1.0	-51.97	307.28	-0.15	-52.12
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC2=CC(Br)=CC=C2OC1	REAL300017815394	0	35	-1.0	-51.20	333.53	1.42	-49.78
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815395	0	35	-1.0	-54.43	316.97	1.43	-53.00
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017815396	0	29	-1.0	-49.32	284.90	0.85	-48.47
CC1=CC(F)=CC(C)=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815397	0	35	-1.0	-48.43	295.56	1.72	-46.71
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017815398	0	29	-1.0	-49.88	299.70	1.56	-48.32
COC1=CC2=C(C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-])OCC(=O)N2	REAL300017815399	0	39	-1.0	-55.10	337.69	-2.65	-57.75
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017815400	0	30	-1.0	-54.71	284.85	-1.33	-56.04
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017815401	0	29	-1.0	-52.41	285.43	0.64	-51.77
COC(=O)C1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1OC	REAL300017815402	0	39	-1.0	-54.53	348.57	1.00	-53.53
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815403	0	33	-1.0	-55.95	317.76	-2.42	-58.37
CCOC1=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815404	0	36	-1.0	-52.96	317.85	0.51	-52.45
CC1(C)CC2=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C2O1	REAL300017815405	0	40	-1.0	-54.11	337.83	1.54	-52.57
N#CC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C1C(F)(F)F	REAL300017815406	0	33	-1.0	-53.07	323.17	1.47	-51.60
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017815407	0	31	-2.0	-95.01	309.14	1.28	-93.73
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815408	0	35	-2.0	-104.22	315.36	0.67	-103.55
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017815409	0	32	-2.0	-105.46	303.78	-1.11	-106.57
O=C([O-])C=CC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815410	0	35	-2.0	-100.10	326.42	2.14	-97.96
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017815411	0	31	-2.0	-98.36	311.36	1.61	-96.75
O=C([O-])CCC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815412	0	37	-2.0	-97.56	338.53	2.44	-95.12
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017815413	0	31	-2.0	-98.00	293.18	0.59	-97.41
O=C([O-])CC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815414	0	34	-2.0	-98.27	317.13	1.63	-96.64
COC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017815415	0	35	-2.0	-109.98	322.26	0.91	-109.07
O=C([O-])COC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815416	0	35	-2.0	-98.18	326.03	1.13	-97.05
O=C([O-])COC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1F	REAL300017815417	0	35	-2.0	-100.14	332.26	1.19	-98.95
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017815418	0	31	-2.0	-95.02	293.16	0.60	-94.42
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017815419	0	31	-2.0	-96.65	307.47	1.25	-95.40
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815420	0	34	-2.0	-106.83	312.78	1.22	-105.61
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815421	0	39	-2.0	-98.63	358.70	2.26	-96.37
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017815422	0	31	-2.0	-92.40	299.48	0.66	-91.74
O=C([O-])C[C@H](O)C[N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017815422	1	30	-3.0	-166.55	304.72	0.55	-166.00
CC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017815423	0	37	-2.0	-104.37	327.84	1.91	-102.46
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017815424	0	33	-2.0	-94.77	323.16	1.51	-93.26
COC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017815425	0	35	-2.0	-99.38	323.85	0.95	-98.43
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017815426	0	31	-2.0	-95.85	311.21	1.34	-94.51
CC1=C(Br)C=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017815427	0	34	-2.0	-99.40	332.81	2.01	-97.39
CC1=C(Br)C=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815428	0	34	-2.0	-99.13	327.55	2.26	-96.87
CC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017815429	0	34	-2.0	-105.62	319.80	1.50	-104.12
CC1=CC(F)=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017815430	0	34	-2.0	-97.78	309.26	1.13	-96.65
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1Cl	REAL300017815431	0	34	-2.0	-98.26	315.19	1.46	-96.80
CC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017815432	0	34	-2.0	-102.60	326.19	1.81	-100.79
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815433	0	34	-2.0	-95.91	321.56	2.03	-93.88
COC1=CC(Cl)=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017815434	0	35	-2.0	-102.96	323.87	0.96	-102.00
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017815435	0	35	-2.0	-94.91	331.89	1.18	-93.73
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017815436	0	33	-2.0	-94.09	312.27	2.35	-91.74
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017815437	0	28	-2.0	-97.48	287.23	-0.02	-97.50
O=C([O-])CC1=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815438	0	34	-2.0	-102.12	317.14	1.62	-100.50
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017815439	0	33	-2.0	-110.46	321.54	1.93	-108.53
CC1=CC(C)=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(C)=C1CC(=O)[O-]	REAL300017815440	0	43	-2.0	-102.30	355.68	3.48	-98.82
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017815441	0	33	-2.0	-110.19	318.59	2.69	-107.50
CC(C)(C)C1=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C(C(=O)[O-])S1	REAL300017815442	0	40	-2.0	-103.59	344.99	2.60	-100.99
CC1=C(Cl)C=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017815443	0	34	-2.0	-99.21	328.71	1.91	-97.30
CC1=C(F)C=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1C(=O)[O-]	REAL300017815444	0	34	-2.0	-98.49	319.91	1.52	-96.97
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017815445	0	37	-2.0	-110.18	336.01	2.97	-107.21
N#CC1=C(Cl)C=CC=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815446	0	30	-1.0	-55.96	287.56	0.44	-55.52
COC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1C(=O)N(C)C	REAL300017815447	0	43	-1.0	-57.01	368.80	-0.20	-57.21
CC1CC2=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC(Cl)=C2O1	REAL300017815448	0	37	-1.0	-51.75	340.28	1.40	-50.35
CC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017815449	0	34	-1.0	-51.21	310.72	1.47	-49.74
CCOC(=O)C1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017815450	0	43	-1.0	-51.08	381.42	2.90	-48.18
CC1=CC=C(Br)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815451	0	32	-1.0	-51.48	304.38	1.70	-49.78
COC(=O)C1=COC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815452	0	32	-1.0	-54.82	306.39	-0.98	-55.80
COC(=O)C1=COC(S(=O)(=O)[N-]C[C@@H](O)CC(=O)[O-])=C1	REAL300017815452	1	31	-2.0	-106.90	304.38	-1.39	-108.29
COC1=CC=CC=C1N1C=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=N1	REAL300017815453	0	40	-1.0	-57.04	354.25	1.04	-56.00
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017815454	0	31	-1.0	-52.26	298.50	-0.23	-52.49
CC(=O)N(C)C1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815455	0	39	-1.0	-58.15	333.87	0.50	-57.65
CC(=O)NC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C1C	REAL300017815456	0	39	-1.0	-59.82	340.40	0.02	-59.80
O=C([O-])C[C@H](O)CNS(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017815457	0	34	-1.0	-59.88	313.62	0.34	-59.54
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017815458	0	35	-1.0	-56.12	313.10	-2.15	-58.27
CN1CCCC2=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C21	REAL300017815459	0	41	-1.0	-52.55	340.72	0.84	-51.71
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017815460	0	31	-1.0	-51.18	301.24	-0.49	-51.67
CC1=CC=C(Cl)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815461	0	32	-1.0	-51.64	289.59	1.00	-50.64
COC1=CC=CC(OC)=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815462	0	37	-1.0	-56.70	320.48	0.80	-55.90
CC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CN=C1Cl	REAL300017815463	0	31	-1.0	-50.69	297.15	-0.50	-51.19
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017815464	0	35	-1.0	-55.58	317.88	-0.66	-56.24
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017815465	0	28	-1.0	-52.82	287.67	0.04	-52.78
CC(C)(C)C1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])S1	REAL300017815466	0	38	-1.0	-50.66	339.49	1.93	-48.73
COC1=CC(OC)=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815467	0	37	-1.0	-53.36	325.49	-1.11	-54.47
N#CC1=CC=C(Cl)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815468	0	30	-1.0	-52.45	288.95	0.73	-51.72
CN1C=NC2=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C21	REAL300017815469	0	35	-1.0	-58.10	314.78	1.63	-56.47
CC1=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C2=NC=CC=C2C=C1	REAL300017815470	0	37	-1.0	-57.99	320.31	2.10	-55.89
CCC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1CC	REAL300017815471	0	41	-1.0	-51.16	343.56	2.85	-48.31
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815472	0	37	-1.0	-49.20	317.42	2.30	-46.90
CC1=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1Cl	REAL300017815473	0	32	-1.0	-52.02	286.98	0.92	-51.10
COC(=O)C1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C(C)O1	REAL300017815474	0	35	-1.0	-53.00	326.05	-0.19	-53.19
NC1=NC=C(Cl)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815475	0	30	-1.0	-49.56	288.66	-1.83	-51.39
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017815476	0	35	-1.0	-56.39	295.95	1.41	-54.98
COC(=O)C1=NSC=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815477	0	31	-1.0	-55.64	298.89	-0.86	-56.50
COC(=O)C1=C(S(=O)(=O)[N-]C[C@@H](O)CC(=O)[O-])SC=N1	REAL300017815478	0	30	-2.0	-110.97	299.65	-1.79	-112.76
COC(=O)C1=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])SC=N1	REAL300017815478	1	31	-1.0	-57.65	296.33	-1.59	-59.24
CC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC(C)=C1F	REAL300017815479	0	35	-1.0	-50.01	313.53	1.63	-48.38
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017815480	0	37	-1.0	-60.46	326.09	-1.26	-61.72
O=C([O-])C[C@H](O)CNS(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017815481	0	40	-1.0	-51.88	330.55	-1.64	-53.52
COC(=O)C1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CN1C	REAL300017815482	0	36	-1.0	-57.13	327.67	0.38	-56.75
CC(C)C(=O)C1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815483	0	40	-1.0	-53.60	348.95	2.12	-51.48
O=C([O-])C[C@H](O)CNS(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017815484	0	32	-1.0	-54.55	312.30	1.53	-53.02
O=C([O-])C[C@H](O)CNS(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017815485	0	32	-1.0	-55.61	312.86	1.55	-54.06
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017815486	0	29	-1.0	-53.60	281.19	1.02	-52.58
O=C([O-])C[C@H](O)C[N-]S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017815486	1	28	-2.0	-112.11	280.59	0.68	-111.43
COC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CN=C1Cl	REAL300017815487	0	32	-1.0	-50.81	307.35	-1.75	-52.56
N#CC1=CC=C(F)C(CS(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815488	0	33	-1.0	-57.32	316.42	1.41	-55.91
COC(=O)C1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=N1	REAL300017815489	0	34	-1.0	-52.60	317.25	-0.89	-53.49
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017815490	0	28	-1.0	-51.60	284.16	-0.34	-51.94
O=C([O-])C[C@H](O)C[N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017815490	1	27	-2.0	-105.07	283.47	-0.69	-105.76
COCC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815491	0	36	-1.0	-52.27	321.57	0.02	-52.25
COC1=CC(C#N)=CC=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815492	0	34	-1.0	-52.82	307.76	0.51	-52.31
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815493	0	35	-1.0	-52.41	338.02	1.45	-50.96
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017815494	0	32	-1.0	-52.39	299.86	-2.16	-54.55
CCOC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=N1	REAL300017815495	0	35	-1.0	-50.99	315.54	-2.10	-53.09
CS(=O)(=O)CC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815496	0	38	-1.0	-63.38	351.53	-1.51	-64.89
CC(=O)NC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C1F	REAL300017815497	0	36	-1.0	-57.50	327.41	-0.70	-58.20
CC(=O)N1CCCC2=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C21	REAL300017815498	0	43	-1.0	-62.03	358.97	1.90	-60.13
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017815499	0	32	-1.0	-53.65	286.85	-1.16	-54.81
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815500	0	35	-1.0	-49.53	319.98	2.18	-47.35
CCN(CC)S(=O)(=O)C1=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815501	0	46	-1.0	-56.75	403.30	0.00	-56.75
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815502	0	39	-1.0	-60.71	347.73	-2.37	-63.08
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C2CC1	REAL300017815503	0	46	-1.0	-58.57	379.65	2.24	-56.33
COC(=O)C1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1C(F)(F)F	REAL300017815504	0	38	-1.0	-54.40	351.46	1.75	-52.65
CC(C)C1=CC=C(Cl)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815505	0	38	-1.0	-51.04	328.40	2.26	-48.78
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017815506	0	32	-1.0	-51.04	292.52	1.17	-49.87
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017815507	0	32	-1.0	-51.20	308.14	2.36	-48.84
COCCNC(=O)C1=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815508	0	43	-1.0	-60.01	378.04	-1.52	-61.53
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815509	0	42	-1.0	-56.72	363.55	1.68	-55.04
CCOC(=O)C1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C1C	REAL300017815510	0	41	-1.0	-52.26	359.19	2.40	-49.86
CCOC(=O)CC1=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815511	0	41	-1.0	-56.57	365.33	2.65	-53.92
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1OC	REAL300017815512	0	40	-1.0	-55.29	362.01	0.09	-55.20
CCOC(=O)C1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C(F)C=C1C	REAL300017815513	0	41	-1.0	-51.34	357.45	2.15	-49.19
O=C([O-])C[C@H](O)CNS(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017815514	0	35	-1.0	-54.24	328.48	2.29	-51.95
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815515	0	38	-1.0	-54.39	341.37	1.61	-52.78
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017815516	0	39	-1.0	-53.15	340.70	3.70	-49.45
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815517	0	43	-1.0	-55.61	385.65	-1.92	-57.53
O=C([O-])C[C@H](O)CNS(=O)(=O)CC1=CC=CC=C1Br	REAL300017815518	0	32	-1.0	-54.45	307.06	1.55	-52.90
CCOC(=O)C(=O)C1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CN1C	REAL300017815519	0	41	-1.0	-55.61	368.52	1.50	-54.11
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017815520	0	33	-1.0	-53.45	314.24	1.16	-52.29
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017815521	0	32	-1.0	-51.91	298.69	1.16	-50.75
CC1=NC(Cl)=CC=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815522	0	31	-1.0	-49.86	293.41	-0.19	-50.05
CC1=NC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C(Br)N1C	REAL300017815523	0	32	-1.0	-55.63	307.12	-0.28	-55.91
CC1=NC(S(=O)(=O)[N-]C[C@@H](O)CC(=O)[O-])=C(Br)N1C	REAL300017815523	1	31	-2.0	-117.23	306.21	-0.74	-117.97
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017815524	0	30	-1.0	-51.35	289.88	-0.86	-52.21
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815525	0	42	-1.0	-60.27	360.46	1.15	-59.12
COC(=O)C1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(F)=C1	REAL300017815526	0	35	-1.0	-51.64	319.49	0.70	-50.94
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815527	0	40	-1.0	-55.09	357.20	-0.37	-55.46
CC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1C(=O)OC(C)C	REAL300017815528	0	44	-1.0	-52.23	379.42	3.11	-49.12
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815529	0	41	-1.0	-57.56	370.17	-0.50	-58.06
COC(=O)C1(CS(=O)(=O)NC[C@@H](O)CC(=O)[O-])CCCC1	REAL300017815530	0	41	-1.0	-58.84	340.48	1.43	-57.41
COCC1=CC(Cl)=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815531	0	36	-1.0	-51.26	338.31	0.52	-50.74
CC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C1C(F)(F)F	REAL300017815532	0	35	-1.0	-49.92	320.94	1.80	-48.12
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017815533	0	40	-1.0	-51.11	371.91	3.65	-47.46
COC(=O)CC1=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815534	0	38	-1.0	-56.75	343.46	1.72	-55.03
O=C([O-])C[C@H](O)CNS(=O)(=O)CCC1=CC=CC=C1Br	REAL300017815535	0	35	-1.0	-53.83	327.95	2.22	-51.61
COC(=O)C1(CS(=O)(=O)NC[C@@H](O)CC(=O)[O-])CCC1	REAL300017815536	0	38	-1.0	-59.78	328.96	0.64	-59.14
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017815537	0	29	-1.0	-49.63	299.07	0.48	-49.15
CC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1I	REAL300017815538	0	32	-1.0	-50.68	311.85	1.93	-48.75
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815539	0	42	-1.0	-55.11	376.35	0.65	-54.46
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815540	0	45	-1.0	-54.83	398.22	1.58	-53.25
COC(=O)C1(CS(=O)(=O)NC[C@@H](O)CC(=O)[O-])CCCCC1	REAL300017815541	0	44	-1.0	-57.94	352.69	1.76	-56.18
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815542	0	37	-1.0	-54.84	336.99	1.28	-53.56
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C[C@@H](O)CC(=O)[O-])=N1	REAL300017815543	0	30	-2.0	-119.21	291.59	-1.14	-120.35
CN1C=C([N+](=O)[O-])C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=N1	REAL300017815543	1	31	-1.0	-58.36	291.09	-0.84	-59.20
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C2	REAL300017815544	0	42	-1.0	-54.95	366.33	4.12	-50.83
O=C([O-])C[C@H](O)CNS(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017815545	0	32	-1.0	-54.81	321.81	1.99	-52.82
O=C([O-])C[C@H](O)CNS(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017815546	0	32	-1.0	-55.52	312.69	1.58	-53.94
COC1=CC=C(Br)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1F	REAL300017815547	0	33	-1.0	-54.57	315.44	0.52	-54.05
COC1=CC=C(Br)C(S(=O)(=O)[N-]C[C@@H](O)CC(=O)[O-])=C1F	REAL300017815547	1	32	-2.0	-113.54	313.46	0.11	-113.43
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815548	0	39	-1.0	-55.27	341.05	2.59	-52.68
O=C([O-])C[C@H](O)CNS(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017815549	0	33	-1.0	-53.19	312.65	1.89	-51.30
O=C([O-])C[C@H](O)CNS(=O)(=O)CCCC1=CC=CC=C1	REAL300017815550	0	38	-1.0	-55.55	333.26	2.56	-52.99
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017815551	0	31	-2.0	-92.81	303.91	0.67	-92.14
O=C([O-])C[C@H](O)C[N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017815551	1	30	-3.0	-163.03	309.10	0.57	-162.46
CC1=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C(C(N)=O)O1	REAL300017815552	0	33	-1.0	-55.10	306.99	-4.13	-59.23
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1OC	REAL300017815553	0	42	-2.0	-102.31	374.49	1.41	-100.90
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815554	0	35	-2.0	-97.67	315.39	0.67	-97.00
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CCCC1=CC=CC=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815556	0	38	-1.0	-50.93	319.40	2.82	-48.11
O=C([O-])C[C@H](O)CNS(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017815557	0	38	-1.0	-57.46	328.65	0.99	-56.47
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CSC=C1C(F)F	REAL300017815558	0	29	-1.0	-54.71	280.38	0.59	-54.12
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O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017815561	0	34	-1.0	-55.91	302.68	0.83	-55.08
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C21	REAL300017815562	0	49	-1.0	-58.53	393.06	2.72	-55.81
COC(=O)C1=CN(C)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815563	0	36	-1.0	-56.08	327.92	0.48	-55.60
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C21	REAL300017815564	0	43	-1.0	-53.52	362.04	0.36	-53.16
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017815565	0	44	-1.0	-63.87	377.20	2.94	-60.93
CCC(=O)N1CCC2=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C21	REAL300017815566	0	43	-1.0	-63.98	367.34	2.22	-61.76
CSC1=CC=C(OC2=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C2)C=C1	REAL300017815567	0	44	-1.0	-51.90	395.37	4.16	-47.74
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O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017815571	0	33	-3.0	-168.83	323.37	1.41	-167.42
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815572	0	35	-2.0	-104.13	316.16	-0.16	-104.29
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017815573	0	31	-3.0	-167.07	293.37	-0.54	-167.61
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017815573	1	32	-2.0	-102.24	304.41	-1.42	-103.66
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017815574	0	30	-2.0	-99.42	291.19	-1.03	-100.45
CC1=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(C(=O)[O-])=NN1	REAL300017815575	0	31	-2.0	-112.74	287.89	-1.25	-113.99
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815576	0	34	-2.0	-105.38	314.10	1.78	-103.60
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017815577	0	28	-2.0	-94.62	286.51	-0.54	-95.16
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COC1=CC(F)=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1F	REAL300017815583	0	33	-1.0	-51.14	300.51	-0.59	-51.73
CCCCCOC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1C(C)C	REAL300017815584	0	54	-1.0	-50.83	440.97	4.90	-45.93
COC1=CC(C(C)C)=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1C	REAL300017815585	0	45	-1.0	-51.31	369.94	2.41	-48.90
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815586	0	39	-1.0	-52.19	328.06	1.51	-50.68
CCOCCOC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1C(C)C	REAL300017815587	0	52	-1.0	-53.16	431.94	2.76	-50.40
CC1CC2=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C2O1	REAL300017815588	0	37	-1.0	-54.09	312.51	0.75	-53.34
CC(C)(C)C1=NC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])S1	REAL300017815589	0	37	-1.0	-50.49	335.17	-0.05	-50.54
N#CC1(C2=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C2)CC1	REAL300017815590	0	37	-1.0	-55.80	334.74	2.50	-53.30
COC1=C(F)C=CC(F)=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815591	0	33	-1.0	-52.64	305.02	0.90	-51.74
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-]C[C@@H](O)CC(=O)[O-]	REAL300017815591	1	32	-2.0	-109.39	304.49	0.55	-108.84
CC1=C(Br)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C(C)S1	REAL300017815592	0	32	-1.0	-49.73	310.75	1.66	-48.07
CC1=CC(Cl)=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(Br)=C1	REAL300017815593	0	32	-1.0	-51.06	313.74	2.34	-48.72
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C21	REAL300017815594	0	46	-1.0	-62.26	375.17	2.33	-59.93
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017815595	0	35	-1.0	-53.88	318.78	0.85	-53.03
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C21	REAL300017815596	0	43	-1.0	-63.09	366.06	1.92	-61.17
CN1N=C(Br)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815597	0	29	-1.0	-49.39	287.43	-1.55	-50.94
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017815598	0	31	-1.0	-50.14	300.40	-0.56	-50.70
CC1=NN2C=CC=NC2=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815599	0	34	-1.0	-59.48	308.25	-0.13	-59.61
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017815600	0	33	-1.0	-53.56	314.49	0.52	-53.04
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC2=NON=C2C=C1	REAL300017815601	0	30	-1.0	-50.66	281.40	-0.93	-51.59
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017815602	0	32	-1.0	-52.18	305.36	1.71	-50.47
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017815603	0	33	-1.0	-52.57	314.38	0.51	-52.06
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CN1N=C(C2CC2)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815605	0	36	-1.0	-50.51	317.43	0.06	-50.45
CC1=CC(C)=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(C)=C1F	REAL300017815606	0	38	-1.0	-49.70	314.64	2.31	-47.39
COC1=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1OC	REAL300017815607	0	37	-1.0	-53.62	323.91	0.09	-53.53
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017815608	0	38	-1.0	-58.88	334.82	-2.49	-61.37
N#CC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C1Br	REAL300017815609	0	30	-1.0	-52.24	307.02	1.18	-51.06
COC1=CC=C(F)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1OC	REAL300017815610	0	37	-1.0	-54.67	328.02	0.56	-54.11
COC(=O)C1=C(Br)OC(S(=O)(=O)[N-]C[C@@H](O)CC(=O)[O-])=C1	REAL300017815611	0	31	-2.0	-99.72	323.14	-0.75	-100.47
COC(=O)C1=C(Br)OC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815611	1	32	-1.0	-50.70	325.14	-0.34	-51.04
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(I)S1	REAL300017815612	0	26	-1.0	-49.32	286.65	0.48	-48.84
CN1C=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(C2CCCC2)=N1	REAL300017815613	0	42	-1.0	-52.70	340.62	0.55	-52.15
N#CC1=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C2=CC=CC=C2S1	REAL300017815614	0	33	-1.0	-53.27	317.36	2.21	-51.06
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1	REAL300017815615	0	35	-2.0	-102.47	338.76	1.39	-101.08
CN1C=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(C2CC2)=N1	REAL300017815616	0	36	-1.0	-53.42	310.24	-0.33	-53.75
O=C([O-])C[C@H](O)CNC(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017815617	0	31	-1.0	-48.59	299.79	3.90	-44.69
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017815618	0	33	-1.0	-53.29	305.75	-0.13	-53.42
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017815619	0	33	-1.0	-55.50	314.55	0.54	-54.96
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017815620	0	32	-1.0	-55.07	295.95	-0.49	-55.56
O=C([O-])C[C@H](O)C[N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017815620	1	31	-2.0	-114.57	293.93	-0.90	-115.47
CN1N=NC2=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=CC=C21	REAL300017815621	0	34	-1.0	-60.89	304.84	-1.31	-62.20
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017815622	0	29	-2.0	-90.08	297.75	-0.05	-90.13
CC1=CC(C)=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1Br	REAL300017815623	0	35	-1.0	-50.53	320.70	2.37	-48.16
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017815624	0	35	-1.0	-51.23	334.72	1.42	-49.81
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017815625	0	32	-1.0	-52.20	289.49	0.16	-52.04
CN1C=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(C2CCC2)=N1	REAL300017815626	0	39	-1.0	-52.87	323.43	0.06	-52.81
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815627	0	47	-1.0	-50.95	380.68	4.31	-46.64
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017815628	0	35	-1.0	-51.59	337.71	2.16	-49.43
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017815629	0	39	-1.0	-53.56	340.48	0.92	-52.64
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017815630	0	33	-1.0	-51.56	303.25	1.48	-50.08
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017815631	0	40	-1.0	-52.38	357.28	3.14	-49.24
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815632	0	42	-1.0	-58.30	356.30	-1.31	-59.61
COC1=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C2=NC=CC=C2C=C1	REAL300017815633	0	38	-1.0	-61.58	331.94	1.50	-60.08
CCCC1=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815634	0	38	-1.0	-51.35	330.90	2.50	-48.85
COC(=O)C1=NN(C)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815635	0	35	-1.0	-52.54	321.77	-1.32	-53.86
N#CC1=CC=C(F)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815636	0	30	-1.0	-53.76	278.49	0.09	-53.67
CN1N=C2CCCC2=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815637	0	36	-1.0	-51.61	312.22	-0.20	-51.81
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017815638	0	33	-1.0	-50.76	322.95	1.63	-49.13
COC(=O)C1=CC2=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C2C=C1	REAL300017815639	0	41	-1.0	-54.21	367.19	3.19	-51.02
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC(C(F)(F)CC(F)(F)F)=C1	REAL300017815640	0	38	-1.0	-54.27	355.52	2.88	-51.39
CC(C)(C)N1N=CC=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815641	0	38	-1.0	-49.65	312.61	0.27	-49.38
CC(C)(C)N1C=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=N1	REAL300017815642	0	38	-1.0	-53.12	331.00	-0.01	-53.13
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CNN=C1C1CCC1	REAL300017815643	0	36	-1.0	-52.08	300.32	-1.25	-53.33
CC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CN=C1C(F)(F)F	REAL300017815644	0	34	-1.0	-50.97	317.42	0.10	-50.87
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017815645	0	32	-1.0	-49.40	311.64	1.36	-48.04
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017815646	0	29	-1.0	-51.49	287.43	0.80	-50.69
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017815647	0	29	-1.0	-50.24	298.23	0.38	-49.86
O=C([O-])C[C@H](O)CNS(=O)(=O)N1CCC(F)(F)CC1	REAL300017815648	0	34	-1.0	-51.07	294.08	-0.51	-51.58
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017815649	0	32	-1.0	-49.94	318.40	1.71	-48.23
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017815650	0	32	-1.0	-56.25	286.51	1.76	-54.49
CCCC(=O)C1=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815651	0	40	-1.0	-58.41	351.08	2.32	-56.09
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017815652	0	40	-1.0	-51.42	336.13	3.32	-48.10
CC1(C)OC(=O)C2=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C21	REAL300017815653	0	39	-1.0	-58.49	346.75	1.98	-56.51
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017815654	0	35	-1.0	-51.31	328.97	1.32	-49.99
O=C([O-])C[C@H](O)CNS(=O)(=O)N1CC2=CC=CC=C2C1	REAL300017815655	0	35	-1.0	-51.09	308.95	0.73	-50.36
N#CC1=CC=C(OC(F)F)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815656	0	34	-1.0	-52.99	317.53	0.80	-52.19
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815657	0	39	-1.0	-51.17	362.70	1.06	-50.11
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017815658	0	38	-1.0	-61.10	340.62	0.26	-60.84
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017815659	0	29	-1.0	-52.44	285.70	0.70	-51.74
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017815660	0	32	-1.0	-51.49	297.81	1.90	-49.59
COC(=O)C1=C(C)SC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815661	0	35	-1.0	-51.48	332.67	0.64	-50.84
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017815662	0	36	-1.0	-51.60	313.99	2.14	-49.46
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC2=C(Br)C=NC=C2S1	REAL300017815663	0	31	-1.0	-49.86	320.89	0.51	-49.35
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017815664	0	39	-1.0	-50.23	331.32	0.87	-49.36
CCC(C)N1N=CC=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815665	0	38	-1.0	-50.23	326.45	0.17	-50.06
CNC(=O)NC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815666	0	38	-1.0	-58.44	337.71	-2.20	-60.64
CS(=O)(=O)C1=CSC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815667	0	32	-1.0	-58.78	320.44	-3.22	-62.00
CN(C1CCCCCC1)S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815668	0	43	-1.0	-50.36	332.12	1.09	-49.27
COC1=CC(F)=C(F)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815669	0	33	-1.0	-50.80	299.76	0.24	-50.56
CN1C=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(C2CCOCC2)=N1	REAL300017815670	0	43	-1.0	-53.39	364.98	-0.60	-53.99
CC(F)(F)C1=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815671	0	35	-1.0	-52.46	319.72	1.82	-50.64
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017815672	0	33	-1.0	-53.21	305.75	-0.13	-53.34
O=C([O-])C[C@H](O)CNS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017815673	0	44	-1.0	-52.04	362.08	2.95	-49.09
CC1=CC(C)=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C2=NC=CC=C12	REAL300017815674	0	40	-1.0	-57.09	337.91	2.58	-54.51
O=C([O-])C[C@H](O)CNS(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017815675	0	37	-1.0	-51.99	320.11	0.28	-51.71
CCOCC1=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815676	0	39	-1.0	-52.93	343.43	0.97	-51.96
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC2=C(Br)C=CC=C2S1	REAL300017815677	0	32	-1.0	-51.83	325.79	2.29	-49.54
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017815678	0	31	-2.0	-107.73	295.93	0.59	-107.14
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1	REAL300017815679	0	31	-2.0	-99.51	305.80	0.94	-98.57
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815680	0	39	-1.0	-51.83	345.17	1.52	-50.31
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017815681	0	42	-1.0	-52.22	352.90	1.23	-50.99
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017815682	0	40	-1.0	-51.51	355.18	3.13	-48.38
CC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC(C)=C1Br	REAL300017815683	0	35	-1.0	-49.91	324.20	2.03	-47.88
CCN1N=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1Cl	REAL300017815684	0	32	-1.0	-50.40	299.65	-1.16	-51.56
O=C([O-])C[C@H](O)CNS(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017815685	0	33	-1.0	-53.15	316.67	1.98	-51.17
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C2	REAL300017815686	0	35	-1.0	-51.88	351.60	1.51	-50.37
O=C([O-])C[C@H](O)C[N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017815687	0	28	-2.0	-106.01	294.30	0.78	-105.23
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017815688	0	31	-1.0	-52.11	300.37	-0.78	-52.89
O=C([O-])C[C@H](O)C[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017815688	1	30	-2.0	-102.32	305.51	-0.85	-103.17
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017815689	0	34	-1.0	-57.90	322.96	1.46	-56.44
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017815690	0	34	-1.0	-56.92	319.64	1.29	-55.63
CC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C2=CC=CC=C12	REAL300017815691	0	38	-1.0	-53.65	325.20	3.17	-50.48
COC1=CC=C(Br)C(F)=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815692	0	33	-1.0	-54.79	318.33	1.30	-53.49
COC1=CC=C(Br)C(F)=C1S(=O)(=O)[N-]C[C@@H](O)CC(=O)[O-]	REAL300017815692	1	32	-2.0	-114.71	316.33	0.89	-113.82
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017815693	0	36	-1.0	-53.69	324.43	0.66	-53.03
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C21	REAL300017815694	0	43	-1.0	-53.41	371.09	1.80	-51.61
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017815695	0	29	-1.0	-50.69	286.86	0.58	-50.11
O=C([O-])C[C@H](O)C[N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017815695	1	28	-2.0	-102.69	292.06	0.48	-102.21
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])O1	REAL300017815696	0	35	-1.0	-61.04	330.13	-3.42	-64.46
CN1C=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300017815697	0	39	-1.0	-52.58	333.64	1.18	-51.40
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017815698	0	35	-1.0	-55.08	337.71	-2.31	-57.39
O=C([O-])C[C@H](O)CNS(=O)(=O)C=CC1=CC=C(F)C=C1	REAL300017815699	0	33	-1.0	-52.33	304.82	1.53	-50.80
O=C([O-])C[C@H](O)CNS(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017815700	0	33	-1.0	-52.02	319.69	2.08	-49.94
O=C([O-])C[C@H](O)CNS(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017815701	0	33	-1.0	-51.86	319.70	2.09	-49.77
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017815702	0	33	-1.0	-50.99	310.33	1.59	-49.40
COC(=O)C1CCCCN1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815703	0	40	-1.0	-55.15	333.20	0.81	-54.34
CC1(C)CCC(C)(C)C2=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C21	REAL300017815704	0	51	-1.0	-50.84	396.09	4.46	-46.38
N#CC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017815705	0	32	-1.0	-56.93	311.97	1.10	-55.83
COC1=CC=C(C=C(C)S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815706	0	40	-1.0	-52.99	340.47	1.27	-51.72
COC(=O)C=CC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815707	0	39	-1.0	-54.39	353.17	2.18	-52.21
CCOC(=O)C1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=NN1	REAL300017815708	0	35	-1.0	-52.74	324.73	-1.87	-54.61
CCOC(=O)C1=N[N-]C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815708	1	34	-2.0	-92.51	323.18	-2.06	-94.57
CCOC(=O)C1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=N[N-]1	REAL300017815708	1	34	-2.0	-92.47	323.28	-2.05	-94.52
COC1=CSC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1OC	REAL300017815709	0	34	-1.0	-52.96	320.39	-1.03	-53.99
O=C([O-])C[C@H](O)CNS(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL300017815710	0	41	-1.0	-50.50	326.57	0.76	-49.74
CN(CCC1=CC=CC=C1)S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815711	0	40	-1.0	-52.52	346.44	2.18	-50.34
O=C([O-])C[C@H](O)CNC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1	REAL300017815712	0	40	-1.0	-49.89	341.75	6.97	-42.92
O=C([O-])C[C@H](O)CNC(=O)N1CCC(CC2=CC=CC=C2)CC1	REAL300017815713	0	46	-1.0	-48.93	362.85	6.39	-42.54
CC(C)(C)OC(=O)N1CCN(C(=O)NC[C@@H](O)CC(=O)[O-])CC1	REAL300017815714	0	47	-1.0	-49.65	367.46	2.94	-46.71
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815715	0	48	-1.0	-52.15	381.57	3.46	-48.69
COC1=C(Br)C=CC(F)=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815716	0	33	-1.0	-51.73	317.14	1.45	-50.28
COC1=C(Br)C=CC(F)=C1S(=O)(=O)[N-]C[C@@H](O)CC(=O)[O-]	REAL300017815716	1	32	-2.0	-108.66	318.63	1.13	-107.53
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017815717	0	33	-1.0	-52.69	315.21	1.08	-51.61
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017815718	0	33	-1.0	-53.17	312.00	-0.07	-53.24
CN1N=C2C=CC=CC2=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815719	0	35	-1.0	-51.73	309.91	0.28	-51.45
CN1C=CC2=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C21	REAL300017815720	0	36	-1.0	-54.59	320.21	2.05	-52.54
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017815721	0	32	-1.0	-54.70	296.05	1.83	-52.87
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017815722	0	38	-1.0	-51.66	345.38	0.77	-50.89
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017815723	0	26	-1.0	-48.09	291.57	0.39	-47.70
O=C([O-])C[C@H](O)C[N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017815723	1	25	-2.0	-97.20	289.58	-0.02	-97.22
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815724	0	42	-1.0	-53.32	356.16	2.56	-50.76
CC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC2=C1N(C)C(=O)C2(C)C	REAL300017815725	0	46	-1.0	-53.29	384.92	2.19	-51.10
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017815726	0	32	-1.0	-50.92	322.75	1.70	-49.22
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017815727	0	34	-1.0	-53.97	317.96	0.92	-53.05
COC(=O)[C@@H]1CCCN1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815728	0	37	-1.0	-58.16	320.26	0.11	-58.05
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=C(I)C=CS1	REAL300017815729	0	26	-1.0	-50.56	280.85	0.16	-50.40
O=C([O-])C[C@H](O)C[N-]S(=O)(=O)C1=C(I)C=CS1	REAL300017815729	1	25	-2.0	-103.64	283.00	-0.09	-103.73
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017815730	0	40	-1.0	-53.07	355.19	3.14	-49.93
CC(F)(F)C1=CC=CC=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815731	0	35	-1.0	-56.69	303.25	2.27	-54.42
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017815732	0	34	-1.0	-55.38	321.37	-1.14	-56.52
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017815733	0	30	-1.0	-52.64	301.67	-0.86	-53.50
CC1=CC(Cl)=NC=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815734	0	31	-1.0	-50.04	293.61	-0.18	-50.22
C=C(C)COC1=CC=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815735	0	40	-1.0	-53.32	350.17	1.91	-51.41
CCN1C=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(C2CC2)=N1	REAL300017815736	0	39	-1.0	-53.23	331.77	0.53	-52.70
CC1=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C2=NSN=C2C=C1	REAL300017815737	0	33	-1.0	-55.66	304.52	-0.33	-55.99
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017815738	0	35	-1.0	-51.29	329.15	3.06	-48.23
CC(=O)OC1CCN(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C1	REAL300017815739	0	37	-1.0	-54.17	326.44	-0.55	-54.72
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017815740	0	39	-1.0	-50.95	357.43	4.22	-46.73
CCC1=CC(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=CC=C1Br	REAL300017815741	0	35	-1.0	-49.62	325.54	2.16	-47.46
CC1=NN(C2CCCC2)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815742	0	42	-1.0	-51.25	354.48	1.41	-49.84
COCCC1=CC=C(OC)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815743	0	43	-1.0	-53.94	363.60	0.61	-53.33
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017815744	0	35	-1.0	-52.47	313.82	2.58	-49.89
CN1N=C2CCOCC2=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815745	0	37	-1.0	-50.99	317.19	-2.05	-53.04
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(Br)=C2OCCOC2=C1	REAL300017815746	0	35	-1.0	-52.28	331.33	0.11	-52.17
CC(=O)OCC1CCN(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])CC1	REAL300017815747	0	43	-1.0	-55.46	361.73	1.07	-54.39
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815748	0	43	-1.0	-57.37	376.03	0.62	-56.75
O=C([O-])C[C@H](O)CNS(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017815749	0	39	-1.0	-52.62	328.74	-1.94	-54.56
COC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(C)=N1	REAL300017815750	0	35	-1.0	-50.46	308.69	-2.14	-52.60
COC1=NC=C(C)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815751	0	35	-1.0	-52.63	306.34	-1.86	-54.49
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017815752	0	44	-1.0	-52.37	368.39	0.67	-51.70
COC1=NC=C(Cl)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815753	0	32	-1.0	-50.23	301.64	-2.01	-52.24
COC1=NC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1C	REAL300017815754	0	35	-1.0	-51.13	313.82	-2.31	-53.44
CC(C)CN1C=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=N1	REAL300017815755	0	38	-1.0	-53.17	329.47	0.44	-52.73
CC1=NN(C(C)C)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815756	0	38	-1.0	-52.55	332.40	-0.06	-52.61
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017815757	0	28	-1.0	-53.60	293.84	-1.74	-55.34
O=C([O-])C[C@H](O)CNS(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017815758	0	33	-1.0	-51.81	329.37	2.40	-49.41
COC(=O)C1=NC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1C	REAL300017815759	0	37	-1.0	-52.05	333.28	-0.35	-52.40
N#CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815760	0	32	-1.0	-57.54	304.68	2.16	-55.38
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=NN1CC1CC1	REAL300017815761	0	36	-1.0	-50.10	315.24	0.43	-49.67
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017815762	0	36	-1.0	-55.94	319.44	1.19	-54.75
O=C([O-])C[C@H](O)CNS(=O)(=O)N1CCC2=CC=CN=C21	REAL300017815763	0	34	-1.0	-57.18	301.62	0.67	-56.51
CC1=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=NN1C(C)C	REAL300017815764	0	38	-1.0	-53.08	329.80	0.09	-52.99
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017815765	0	36	-1.0	-55.05	326.38	2.48	-52.57
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CN=CC(C(F)F)=C1	REAL300017815766	0	31	-1.0	-52.01	293.85	-0.69	-52.70
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C1	REAL300017815767	0	43	-1.0	-52.09	375.31	3.85	-48.24
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017815768	0	36	-1.0	-53.42	328.03	2.52	-50.90
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CNC2=CC(Cl)=CC=C21	REAL300017815769	0	33	-1.0	-53.58	309.90	0.42	-53.16
O=C([O-])C[C@H](O)CNC(=O)N1CC=C(Br)CC1	REAL300017815770	0	31	-1.0	-47.34	278.00	2.72	-44.62
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017815771	0	32	-1.0	-52.88	296.95	0.90	-51.98
CN(C1CCS(=O)(=O)C1)S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815772	0	37	-1.0	-59.19	324.17	-3.91	-63.10
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017815773	0	38	-2.0	-101.78	340.41	2.73	-99.05
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017815774	0	36	-1.0	-53.66	322.01	2.58	-51.08
CC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(Cl)=C1Cl	REAL300017815775	0	32	-1.0	-51.41	302.15	1.39	-50.02
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017815776	0	33	-1.0	-50.33	310.74	-0.17	-50.50
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017815777	0	36	-1.0	-52.19	330.47	1.16	-51.03
O=C([O-])C[C@H](O)C[N-]S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017815777	1	35	-2.0	-108.43	332.44	0.93	-107.50
COC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C(C(F)F)=C1	REAL300017815778	0	36	-1.0	-53.68	314.31	0.32	-53.36
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)NC[C@@H](O)CC(=O)[O-]	REAL300017815779	0	35	-1.0	-50.22	323.78	-1.55	-51.77
CC1=CC=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C2=NC=CC=C12	REAL300017815780	0	37	-1.0	-56.84	316.46	1.94	-54.90
O=C([O-])C[C@H](O)CNC(=O)N1CC(OCC2=CC=CC=C2)C1	REAL300017815781	0	41	-1.0	-50.33	350.37	3.49	-46.84
CC(C)(C)OC(=O)NC1CN(C(=O)NC[C@@H](O)CC(=O)[O-])C1	REAL300017815782	0	44	-1.0	-51.62	361.20	0.28	-51.34
CC(=O)OCC1CCN(C(=O)NC[C@@H](O)CC(=O)[O-])CC1	REAL300017815783	0	42	-1.0	-52.56	341.86	3.76	-48.80
O=C([O-])C[C@H](O)CNS(=O)(=O)N1CC=C(Br)CC1	REAL300017815784	0	32	-1.0	-50.95	297.96	0.01	-50.94
CCC1=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C(C(=O)[O-])O1	REAL300017815785	0	34	-2.0	-100.93	319.30	0.77	-100.16
CC1=CC=C(OC(C)C)C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])=C1	REAL300017815786	0	42	-1.0	-52.98	348.16	2.32	-50.66
CC1=C(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])C=C(Cl)S1	REAL300017815787	0	29	-1.0	-49.26	292.29	0.73	-48.53
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21	REAL300017815788	0	36	-1.0	-54.13	332.17	0.91	-53.22
O=C([O-])C[C@H](O)CNS(=O)(=O)C1=C2CCCCN2N=C1	REAL300017815789	0	36	-1.0	-52.96	310.64	-0.37	-53.33
CCN1C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(=O)[O-]	REAL300017815790	0	34	-2.0	-100.21	319.96	3.86	-96.35
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815791	0	39	-2.0	-103.01	346.12	5.76	-97.25
O=C([O-])C1=CC2=C(CCCC2)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017815792	0	40	-2.0	-103.29	347.92	6.34	-96.95
O=C([O-])C1=CC2=C(CCC2)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017815793	0	37	-2.0	-104.13	334.84	5.56	-98.57
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(F)=CC(Cl)=C1	REAL300017815794	0	28	-1.0	-44.63	287.00	3.69	-40.94
O=C([O-])C1=CC=C(Cl)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017815795	0	30	-2.0	-93.94	293.51	3.72	-90.22
O=C([O-])C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1Cl	REAL300017815796	0	30	-2.0	-101.22	304.43	4.04	-97.18
O=C([O-])C1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017815797	0	30	-2.0	-99.71	292.33	3.66	-96.05
CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(=O)[O-]	REAL300017815798	0	33	-2.0	-100.20	307.96	4.19	-96.01
O=C([O-])C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815799	0	30	-2.0	-96.33	292.31	3.67	-92.66
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1C	REAL300017815800	0	36	-2.0	-104.89	323.51	5.07	-99.82
O=C([O-])CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])S1	REAL300017815801	0	30	-2.0	-95.04	306.50	3.60	-91.44
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815802	0	33	-2.0	-102.61	306.98	4.57	-98.04
O=C([O-])C1=CSC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017815803	0	27	-2.0	-96.91	285.10	2.68	-94.23
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815804	0	36	-2.0	-103.49	324.00	5.44	-98.05
CN1C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(=O)[O-]	REAL300017815805	0	31	-2.0	-99.24	298.98	3.00	-96.24
CC1=C(C(=O)[O-])SC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017815806	0	30	-2.0	-96.30	301.44	3.34	-92.96
CC1=C(C(=O)[O-])C(S(=O)(=O)NCCC(F)C(=O)[O-])=C(C)O1	REAL300017815807	0	33	-2.0	-107.92	306.73	4.03	-103.89
O=C([O-])C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C(Cl)C=C1F	REAL300017815808	0	30	-2.0	-94.00	298.06	3.73	-90.27
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815809	0	33	-2.0	-97.81	302.24	4.34	-93.47
CCC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(=O)[O-]	REAL300017815810	0	36	-2.0	-100.17	326.20	4.84	-95.33
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1C(=O)[O-]	REAL300017815811	0	33	-2.0	-95.87	308.34	4.20	-91.67
O=C([O-])C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(Br)=C1	REAL300017815812	0	30	-2.0	-92.14	308.71	4.41	-87.73
O=C([O-])C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(F)(F)F	REAL300017815813	0	33	-2.0	-94.89	322.04	4.46	-90.43
O=C([O-])C(F)CCNC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21	REAL300017815814	0	42	-1.0	-46.62	362.86	9.46	-37.16
NS(=O)(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815815	0	33	-1.0	-53.11	317.64	-1.95	-55.06
N#CC1=CC=CC=C1CS(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815816	0	32	-1.0	-55.69	305.60	4.03	-51.66
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017815817	0	36	-1.0	-48.86	327.86	4.94	-43.92
CC1=CC([N+](=O)[O-])=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1C	REAL300017815818	0	36	-1.0	-50.37	323.33	5.19	-45.18
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2OCCOC2=C1	REAL300017815819	0	34	-1.0	-49.84	308.35	2.26	-47.58
CN1C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(=O)N(C)C1=O	REAL300017815820	0	34	-1.0	-54.69	310.44	2.12	-52.57
CN1C=C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])C(=O)N(C)C1=O	REAL300017815820	1	33	-2.0	-108.70	307.79	1.73	-106.97
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL300017815821	0	31	-1.0	-51.33	295.61	0.60	-50.73
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL300017815822	0	30	-1.0	-54.08	281.27	4.58	-49.50
CCOC1=CC=C(Br)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815823	0	35	-1.0	-47.23	326.81	4.45	-42.78
CCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815824	0	35	-1.0	-47.00	315.21	3.32	-43.68
CC1=CC(C)=C(C)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1C	REAL300017815825	0	40	-1.0	-46.13	324.02	5.67	-40.46
CC1=CC(C)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C)=C1	REAL300017815826	0	37	-1.0	-46.22	311.95	5.27	-40.95
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815827	0	43	-1.0	-46.64	354.79	6.32	-40.32
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(Cl)C(Cl)=C1	REAL300017815828	0	28	-1.0	-45.40	295.38	4.07	-41.33
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL300017815829	0	28	-1.0	-45.78	281.86	3.67	-42.11
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL300017815830	0	31	-1.0	-47.47	302.94	4.11	-43.36
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL300017815831	0	31	-1.0	-48.99	288.40	4.65	-44.34
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300017815832	0	31	-1.0	-46.01	315.37	4.50	-41.51
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1Cl	REAL300017815833	0	31	-1.0	-45.66	304.27	4.16	-41.50
CC(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815834	0	33	-1.0	-50.54	303.94	3.49	-47.05
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(OC(F)(F)F)=C1F	REAL300017815835	0	32	-1.0	-49.68	307.50	2.65	-47.03
CCOC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017815836	0	37	-1.0	-47.42	357.24	5.19	-42.23
N#CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1F	REAL300017815837	0	29	-1.0	-47.81	290.57	3.53	-44.28
O=C([O-])C(F)CCNS(=O)(=O)CCCCN1C(=O)C2=CC=CC=C2C1=O	REAL300017815838	0	44	-1.0	-55.93	396.56	4.97	-50.96
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2C(=O)CCCC2=C1	REAL300017815839	0	37	-1.0	-50.66	328.67	4.70	-45.96
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(Cl)C2=NON=C21	REAL300017815840	0	29	-1.0	-50.90	291.24	2.35	-48.55
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC=C(C(F)F)C=C1	REAL300017815841	0	34	-1.0	-50.73	319.38	4.68	-46.05
CN1C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C(F)(F)F)=N1	REAL300017815842	0	31	-1.0	-50.98	302.92	2.05	-48.93
CN1C=C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])C(C(F)(F)F)=N1	REAL300017815842	1	30	-2.0	-104.56	299.85	1.56	-103.00
CC1=CC=CC(C)=C1CS(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815843	0	37	-1.0	-48.44	317.17	5.03	-43.41
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC(Cl)=C(F)C=C1[N+](=O)[O-]	REAL300017815844	0	29	-2.0	-100.46	302.74	4.88	-95.58
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Cl)=C(F)C=C1[N+](=O)[O-]	REAL300017815844	1	30	-1.0	-46.09	303.95	5.15	-40.94
COC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C(F)C=C1C	REAL300017815845	0	37	-1.0	-48.23	332.48	4.04	-44.19
CC1=CC2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C2N=C1Cl	REAL300017815846	0	36	-1.0	-48.70	340.34	4.48	-44.22
COC(CS(=O)(=O)NCCC(F)C(=O)[O-])C1=CC=CC=C1	REAL300017815847	0	38	-1.0	-48.29	334.59	3.60	-44.69
O=C([O-])C(F)CCNS(=O)(=O)CC1CCCCC1(F)F	REAL300017815848	0	37	-1.0	-47.53	316.91	4.25	-43.28
O=C([O-])C(F)CCNS(=O)(=O)CCOCC1=CC=CC=C1	REAL300017815849	0	38	-1.0	-49.35	342.74	3.86	-45.49
CC(C)C1=CC(C(C)C)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C(C)C)=C1	REAL300017815850	0	55	-1.0	-45.79	421.72	8.95	-36.84
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC2=C(Cl)C=CN=C12	REAL300017815851	0	33	-1.0	-49.65	310.66	4.65	-45.00
CCOC(=O)C1=CC=C(CS(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815852	0	40	-1.0	-51.76	363.88	5.40	-46.36
COC1=CC(C(F)(F)F)=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017815853	0	35	-1.0	-46.66	331.68	3.39	-43.27
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(C2CC2)C=C1	REAL300017815854	0	35	-1.0	-47.38	313.09	5.20	-42.18
COC1=CC=C2C=C(S(=O)(=O)NCCC(F)C(=O)[O-])CCC2=C1	REAL300017815855	0	40	-1.0	-47.90	347.79	4.80	-43.10
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL300017815856	0	36	-1.0	-47.57	324.40	4.07	-43.50
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(F)C(Cl)=C1	REAL300017815857	0	28	-1.0	-45.66	286.06	3.66	-42.00
CC(=O)C1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017815858	0	33	-1.0	-54.02	303.96	3.48	-50.54
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(Cl)=C1Cl	REAL300017815859	0	28	-1.0	-49.01	280.31	3.62	-45.39
COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017815860	0	34	-1.0	-53.14	318.98	3.84	-49.30
CC(C)(C)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815861	0	40	-1.0	-46.36	340.07	5.42	-40.94
CC(C)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815862	0	37	-1.0	-46.68	323.69	5.02	-41.66
CCC(C)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815863	0	40	-1.0	-46.56	342.14	5.68	-40.88
CCN(CC)S(=O)(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815864	0	45	-1.0	-51.25	400.62	2.82	-48.43
CN(C)S(=O)(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815865	0	39	-1.0	-51.57	359.46	1.10	-50.47
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Cl)C=CC=C1Cl	REAL300017815866	0	28	-1.0	-48.61	286.00	4.35	-44.26
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(Cl)C=CC=C1Cl	REAL300017815866	1	27	-2.0	-106.03	284.84	4.02	-102.01
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(Cl)S1	REAL300017815867	0	25	-1.0	-45.95	272.83	2.72	-43.23
CCCC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815868	0	37	-1.0	-46.67	327.85	5.31	-41.36
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(Br)C=C1Cl	REAL300017815869	0	28	-1.0	-46.09	286.82	3.77	-42.32
COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1Br	REAL300017815870	0	32	-1.0	-47.59	313.37	3.06	-44.53
COC1=CC=C(NC(C)=O)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815871	0	39	-1.0	-52.63	340.44	1.82	-50.81
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1F	REAL300017815872	0	27	-2.0	-100.25	279.70	2.90	-97.35
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(F)C(F)=C1F	REAL300017815872	1	28	-1.0	-49.09	274.30	2.98	-46.11
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1	REAL300017815873	0	28	-1.0	-45.13	297.32	4.13	-41.00
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	REAL300017815874	0	34	-1.0	-45.70	341.25	5.11	-40.59
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(Br)=C1	REAL300017815875	0	28	-1.0	-47.00	284.77	3.71	-43.29
COC(=O)C1=CC=C(C(=O)OC)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017815876	0	40	-1.0	-53.70	362.34	5.25	-48.45
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(Cl)C=C1F	REAL300017815877	0	28	-1.0	-47.03	278.86	3.38	-43.65
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL300017815877	1	27	-2.0	-102.07	283.44	3.29	-98.78
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(Cl)C=C1C(F)(F)F	REAL300017815878	0	31	-1.0	-46.50	305.10	5.18	-41.32
COC(=O)C1=CC(Br)=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815879	0	34	-1.0	-49.07	329.18	5.22	-43.85
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1Br	REAL300017815880	0	31	-1.0	-45.46	303.37	4.28	-41.18
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC=C1Br	REAL300017815881	0	28	-1.0	-47.65	279.91	3.83	-43.82
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1	REAL300017815882	0	32	-1.0	-45.90	309.43	2.89	-43.01
CC1=C(C)C(C)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C)=C1C	REAL300017815883	0	43	-1.0	-47.14	337.32	6.12	-41.02
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2OCCCOC2=C1	REAL300017815884	0	37	-1.0	-48.16	326.70	3.04	-45.12
CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017815885	0	33	-1.0	-49.67	307.68	4.29	-45.38
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(Br)S1	REAL300017815886	0	25	-1.0	-46.00	277.47	2.82	-43.18
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC=C(Br)S1	REAL300017815886	1	24	-2.0	-97.73	275.22	2.44	-95.29
COC1=CC=C(Br)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815887	0	32	-1.0	-47.37	305.27	3.54	-43.83
CC1=CC(C(C)(C)C)=CC(C)=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815888	0	46	-1.0	-45.44	366.18	6.91	-38.53
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(C2CCCCC2)C=C1	REAL300017815889	0	44	-1.0	-46.12	365.71	6.91	-39.21
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1	REAL300017815890	0	31	-1.0	-46.42	302.61	4.09	-42.33
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2CCCCC2=C1	REAL300017815891	0	38	-1.0	-46.97	326.58	5.59	-41.38
COC1=CC=C(OC)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017815892	0	36	-1.0	-49.61	313.85	2.21	-47.40
COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1OC	REAL300017815893	0	36	-1.0	-48.89	322.60	2.30	-46.59
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(C(=O)NCC(F)(F)F)C=C1	REAL300017815894	0	38	-1.0	-49.63	360.69	2.68	-46.95
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2CCCC2=C1	REAL300017815895	0	35	-1.0	-47.21	309.42	5.01	-42.20
COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(OC)=C1	REAL300017815896	0	36	-1.0	-49.75	313.44	2.22	-47.53
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL300017815897	0	36	-1.0	-47.90	318.34	5.50	-42.40
CC1=CC(Cl)=C(C)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1Cl	REAL300017815898	0	34	-1.0	-45.63	319.47	5.44	-40.19
COC1=CC=C(C)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815899	0	35	-1.0	-48.80	305.39	3.58	-45.22
CC1=CC=C(Br)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815900	0	31	-1.0	-46.17	299.89	4.62	-41.55
COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1NC(C)=O	REAL300017815901	0	39	-1.0	-54.91	347.93	1.43	-53.48
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL300017815902	0	36	-1.0	-50.12	323.28	2.28	-47.84
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL300017815903	0	32	-1.0	-50.94	299.21	-0.09	-51.03
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2NC(=O)CC2=C1	REAL300017815904	0	33	-1.0	-50.18	305.97	1.56	-48.62
CCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1OCC	REAL300017815905	0	42	-1.0	-48.74	366.31	4.15	-44.59
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(Br)C=C1	REAL300017815906	0	28	-1.0	-45.65	284.74	3.72	-41.93
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL300017815907	0	30	-1.0	-47.41	291.68	3.76	-43.65
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL300017815908	0	34	-1.0	-48.95	309.41	5.37	-43.58
CC(=O)NC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815909	0	35	-1.0	-52.85	319.51	1.98	-50.87
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL300017815910	0	30	-1.0	-50.12	292.08	3.77	-46.35
CC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815911	0	33	-1.0	-49.87	306.41	4.66	-45.21
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=CC(F)=CC=C2O1	REAL300017815912	0	31	-1.0	-47.63	300.04	3.55	-44.08
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC2=CC(F)=CC=C2O1	REAL300017815912	1	30	-2.0	-101.45	297.79	3.19	-98.26
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Cl)C2=CC=CC=C2S1	REAL300017815913	0	31	-1.0	-48.27	314.76	5.15	-43.12
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(Cl)C2=CC=CC=C2S1	REAL300017815913	1	30	-2.0	-107.17	312.50	4.76	-102.41
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC=C(Br)C(F)=C1	REAL300017815914	0	31	-1.0	-51.52	314.23	4.47	-47.05
CS(=O)(=O)C1=CC=CC(CS(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017815915	0	37	-1.0	-61.44	348.31	1.33	-60.11
O=C([O-])C(F)CCNS(=O)(=O)C1=CN=C(Cl)C(Br)=C1	REAL300017815916	0	27	-1.0	-45.50	294.74	2.27	-43.23
O=C([O-])C(F)CCNS(=O)(=O)C1=C2OC=CC2=CC=C1	REAL300017815917	0	31	-1.0	-50.41	285.56	3.28	-47.13
CC1=CC2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C2C=C1	REAL300017815918	0	37	-1.0	-48.32	330.75	6.03	-42.29
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Cl)C=CS1	REAL300017815919	0	25	-1.0	-46.61	267.69	2.42	-44.19
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL300017815919	1	24	-2.0	-102.94	269.19	2.18	-100.76
COC(=O)C1=CC(Cl)=C(C)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017815920	0	37	-1.0	-48.82	347.17	5.08	-43.74
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OCC(=O)NC2CC2)C=C1	REAL300017815921	0	43	-1.0	-54.64	385.46	3.65	-50.99
CC(C)C(=O)NC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815922	0	41	-1.0	-51.82	360.31	3.46	-48.36
O=C([O-])C(F)CCNS(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL300017815923	0	31	-1.0	-50.13	306.10	4.28	-45.85
O=C([O-])C(F)CCNS(=O)(=O)C1=C(F)C2=CC=CC=C2C=C1	REAL300017815924	0	34	-1.0	-50.74	306.60	5.09	-45.65
CCC1=CC(CC)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(CC)=C1	REAL300017815925	0	46	-1.0	-45.67	363.42	7.82	-37.85
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2CCOC2=C1	REAL300017815926	0	33	-1.0	-49.57	299.26	2.93	-46.64
CC1=CC([N+](=O)[O-])=C(C)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017815927	0	36	-1.0	-48.05	322.13	5.17	-42.88
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL300017815928	0	35	-1.0	-53.17	319.45	2.85	-50.32
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2SC(Cl)=NC2=C1	REAL300017815929	0	30	-1.0	-48.72	311.61	3.01	-45.71
COC1=CC(OC)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1Cl	REAL300017815930	0	36	-1.0	-47.97	329.88	2.80	-45.17
COC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1Cl	REAL300017815931	0	32	-1.0	-46.38	309.41	2.96	-43.42
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)O2	REAL300017815932	0	31	-1.0	-49.59	293.81	0.36	-49.23
COC(=O)CC1=CC(OC)=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815933	0	41	-1.0	-51.95	359.57	4.51	-47.44
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC2=C1OC(F)(F)O2	REAL300017815934	0	31	-1.0	-51.56	297.86	2.09	-49.47
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C(F)C=C1Br	REAL300017815935	0	31	-1.0	-46.92	301.21	4.04	-42.88
CC1=CC(S(=O)(=O)[N-]CCC(F)C(=O)[O-])=C(F)C=C1Br	REAL300017815935	1	30	-2.0	-102.93	306.20	3.96	-98.97
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1[N+](=O)[O-]	REAL300017815936	0	33	-1.0	-49.46	320.13	5.58	-43.88
CC1=CC=CC(Cl)=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815937	0	31	-1.0	-47.53	287.09	4.46	-43.07
O=C([O-])C(F)CCNS(=O)(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL300017815938	0	35	-1.0	-47.97	314.56	5.22	-42.75
CC1=NN(C2=CC=CC=C2)C2=NC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C12	REAL300017815939	0	43	-1.0	-52.56	386.86	6.34	-46.22
O=C([O-])C(F)CCNS(=O)(=O)CCOCC1CCCC1	REAL300017815940	0	41	-1.0	-48.77	348.20	3.55	-45.22
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(F)=CC=C1OC(F)F	REAL300017815941	0	32	-1.0	-46.57	300.54	3.27	-43.30
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC2=C1OCC2	REAL300017815942	0	33	-1.0	-49.74	293.56	2.97	-46.77
COC(=O)CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1F	REAL300017815943	0	37	-1.0	-51.52	345.87	4.58	-46.94
CC1=C(S(=O)(=O)NCCC(F)C(=O)[O-])C2=CC=CC(C)=C2S1	REAL300017815944	0	37	-1.0	-48.08	334.52	6.09	-41.99
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Cl)=CC=C1OC(F)F	REAL300017815945	0	32	-1.0	-46.36	310.86	3.72	-42.64
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Br)C2=CC=CC=C2C=C1	REAL300017815946	0	34	-1.0	-49.00	323.16	6.04	-42.96
CC1=CC(F)=C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])C(F)=C1	REAL300017815947	0	30	-2.0	-111.44	291.54	3.68	-107.76
CC1=CC(F)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(F)=C1	REAL300017815947	1	31	-1.0	-48.95	293.78	4.04	-44.91
COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C1=CC=CC=C1	REAL300017815948	0	42	-1.0	-49.78	372.06	6.16	-43.62
CCCS(=O)(=O)NCC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815949	0	45	-1.0	-55.85	406.77	1.61	-54.24
N#CC1=CC=C(CS(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815950	0	32	-1.0	-51.13	308.07	4.20	-46.93
CN(C)C(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815951	0	38	-1.0	-51.35	333.33	2.91	-48.44
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC=CC(Cl)=C1	REAL300017815952	0	31	-1.0	-51.05	304.35	4.32	-46.73
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Cl)=CC=C1F	REAL300017815953	0	28	-1.0	-46.51	278.45	3.37	-43.14
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC(Cl)=CC=C1F	REAL300017815953	1	27	-2.0	-104.18	283.85	3.30	-100.88
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(C(=O)NC2CC2)=CC=C1	REAL300017815954	0	39	-1.0	-54.35	351.93	3.08	-51.27
COC1=CC=C(F)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815955	0	32	-1.0	-47.81	290.38	2.99	-44.82
CCC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017815956	0	36	-1.0	-50.62	326.28	4.92	-45.70
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL300017815957	0	33	-1.0	-50.64	300.18	3.65	-46.99
CC(=O)NC1=NC=C(S(=O)(=O)NCCC(F)C(=O)[O-])S1	REAL300017815958	0	31	-1.0	-54.94	308.81	0.59	-54.35
CC(=O)[N-]C1=NC=C(S(=O)(=O)NCCC(F)C(=O)[O-])S1	REAL300017815958	1	30	-2.0	-90.49	305.12	-0.54	-91.03
CC1=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C(C(=O)[O-])S1	REAL300017815959	0	30	-2.0	-101.11	301.22	3.62	-97.49
CC1C(=O)NC2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C21	REAL300017815960	0	36	-1.0	-49.60	326.41	2.14	-47.46
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2OCC(=O)NC2=C1	REAL300017815961	0	34	-1.0	-49.53	314.19	0.32	-49.21
CC(C)CCC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815962	0	43	-1.0	-46.40	367.31	6.61	-39.79
CC(=O)N1CCC2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C21	REAL300017815963	0	39	-1.0	-54.54	342.71	4.15	-50.39
CC1=CC=CC(OC2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C2)=C1	REAL300017815964	0	42	-1.0	-47.95	373.55	6.61	-41.34
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2OCCC2=C1	REAL300017815965	0	33	-1.0	-48.01	299.37	2.96	-45.05
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(N2CCCC2=O)C=C1	REAL300017815966	0	39	-1.0	-54.41	341.68	4.22	-50.19
N#CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(F)(F)F	REAL300017815967	0	32	-1.0	-48.18	320.52	4.28	-43.90
CN1C(=O)CC2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C21	REAL300017815968	0	36	-1.0	-50.24	327.16	3.56	-46.68
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2OC(=O)C=CC2=C1	REAL300017815969	0	33	-1.0	-51.17	311.15	4.59	-46.58
CN1C(=O)OC2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C21	REAL300017815970	0	34	-1.0	-52.47	317.99	3.06	-49.41
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=CC=C(Cl)N=C2C=C1	REAL300017815971	0	33	-1.0	-49.26	321.70	3.92	-45.34
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(OC(F)(F)F)=C1	REAL300017815972	0	32	-1.0	-46.70	309.45	2.89	-43.81
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(I)=C1	REAL300017815973	0	28	-1.0	-46.65	291.66	4.19	-42.46
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Cl	REAL300017815974	0	30	-1.0	-46.94	293.34	3.82	-43.12
CC(=O)NCC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])S1	REAL300017815975	0	35	-1.0	-51.98	338.17	1.26	-50.72
CC(=O)NC1=CC=C(C)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017815976	0	38	-1.0	-57.12	335.18	2.89	-54.23
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Cl)SC(Cl)=C1	REAL300017815977	0	25	-1.0	-43.60	275.95	2.82	-40.78
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(Cl)SC(Cl)=C1	REAL300017815977	1	24	-2.0	-96.56	284.46	2.88	-93.68
CC(C)(C)C(=O)NC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815978	0	44	-1.0	-51.77	378.58	4.02	-47.75
CC(=O)N1CCCC2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C21	REAL300017815979	0	42	-1.0	-54.57	355.42	4.66	-49.91
COC(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815980	0	34	-1.0	-48.11	318.62	3.76	-44.35
CNC(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815981	0	35	-1.0	-51.42	319.88	1.37	-50.05
NC(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815982	0	32	-1.0	-51.42	297.96	-0.13	-51.55
CC(=O)N1C2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C2CC1C	REAL300017815983	0	42	-1.0	-53.89	358.44	4.67	-49.22
COC(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])S1	REAL300017815984	0	31	-1.0	-48.03	311.31	2.85	-45.18
CCOC(=O)C1=CNN=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815985	0	34	-1.0	-57.11	315.84	1.65	-55.46
CCOC(=O)C1=CNN=C1S(=O)(=O)[N-]CCC(F)C(=O)[O-]	REAL300017815985	1	33	-2.0	-118.97	315.75	1.22	-117.75
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2NC(=O)C(=O)NC2=C1	REAL300017815986	0	34	-1.0	-54.39	320.42	0.09	-54.30
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Cl)C=C2NC(=O)COC2=C1	REAL300017815987	0	34	-1.0	-49.45	315.77	0.38	-49.07
CC1=CC2=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C2N=C1	REAL300017815988	0	36	-1.0	-52.74	317.43	4.86	-47.88
COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C([N+](=O)[O-])=C1	REAL300017815989	0	34	-1.0	-52.06	310.32	3.88	-48.18
COC1=CC(Cl)=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017815990	0	32	-1.0	-47.51	300.70	3.44	-44.07
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC=C1OC(F)(F)F	REAL300017815991	0	32	-1.0	-48.01	300.93	3.42	-44.59
NS(=O)(=O)C1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017815992	0	33	-1.0	-53.69	318.05	-1.94	-55.63
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(S(=O)(=O)NC2CC2)=C1	REAL300017815993	0	40	-1.0	-53.24	372.88	0.95	-52.29
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL300017815994	0	33	-1.0	-51.80	315.43	4.48	-47.32
CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(Cl)=C1	REAL300017815995	0	31	-1.0	-48.52	286.94	3.82	-44.70
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2NC(=O)NC(=O)C2=C1	REAL300017815996	0	34	-1.0	-54.22	319.37	-0.52	-54.74
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Cl)N=C2SC=CN21	REAL300017815997	0	28	-1.0	-51.00	295.92	3.19	-47.81
CS(=O)(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017815998	0	34	-1.0	-55.13	324.15	0.62	-54.51
CN1C(=O)C2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C2C1=O	REAL300017815999	0	35	-1.0	-50.64	329.49	2.36	-48.28
CN(CC1=C(F)C=CC=C1Cl)S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816000	0	36	-1.0	-49.38	331.66	4.66	-44.72
CC1=CC=C(CS(=O)(=O)NCCC(F)C(=O)[O-])C=C1F	REAL300017816156	0	34	-1.0	-51.31	313.94	4.52	-46.79
CC1=C(Br)C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017816157	0	33	-1.0	-46.68	328.20	4.90	-41.78
N#CCC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816158	0	32	-1.0	-52.65	306.11	4.27	-48.38
COC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC(F)=C1F	REAL300017816159	0	34	-1.0	-48.36	329.06	3.83	-44.53
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017816160	0	40	-1.0	-50.63	348.25	4.54	-46.09
O=C([O-])C(F)CCNS(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017816161	0	46	-1.0	-45.42	350.60	4.76	-40.66
CC1=NC2=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=CC=C2C=C1	REAL300017816162	0	36	-1.0	-53.48	316.68	4.77	-48.71
O=C([O-])C(F)CCNS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017816163	0	36	-1.0	-56.82	328.79	4.99	-51.83
O=C([O-])C(F)CCNS(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017816164	0	39	-1.0	-49.13	340.61	1.64	-47.49
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816165	0	42	-1.0	-50.50	377.81	4.23	-46.27
N#CC1=CC(F)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1Br	REAL300017816166	0	29	-1.0	-46.30	302.56	3.75	-42.55
N#CC1=CC(F)=C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])C=C1Br	REAL300017816166	1	28	-2.0	-95.78	307.19	3.67	-92.11
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1Cl	REAL300017816167	0	31	-1.0	-45.47	299.34	4.20	-41.27
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017816168	0	34	-1.0	-55.04	311.57	4.08	-50.96
CC1=CSC(C2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C2)=N1	REAL300017816169	0	37	-1.0	-49.34	349.69	4.56	-44.78
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1F	REAL300017816170	0	34	-1.0	-51.01	331.41	3.98	-47.03
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-]CCC(F)C(=O)[O-])=C1F	REAL300017816170	1	33	-2.0	-106.76	336.75	3.90	-102.86
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816171	0	37	-1.0	-50.60	336.75	4.13	-46.47
CC1=C(Br)C=CC=C1CS(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816172	0	34	-1.0	-48.45	320.06	4.98	-43.47
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017816173	0	31	-1.0	-48.13	307.50	4.32	-43.81
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017816174	0	28	-1.0	-44.58	301.48	4.23	-40.35
CC1=CC(C(N)=O)=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816175	0	35	-1.0	-55.18	319.39	0.53	-54.65
CCCCCCCCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816176	0	53	-1.0	-46.94	443.81	8.02	-38.92
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816177	0	43	-1.0	-50.14	373.72	5.44	-44.70
CCCOC1=CC=C(Br)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816178	0	38	-1.0	-47.08	348.31	5.25	-41.83
O=C([O-])C(F)CCNS(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017816179	0	34	-1.0	-49.35	315.13	4.67	-44.68
O=C([O-])C(F)CCNS(=O)(=O)CCC1=CC=CC=C1F	REAL300017816180	0	34	-1.0	-51.37	314.68	4.64	-46.73
O=C([O-])C(F)CCNS(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017816181	0	34	-1.0	-50.48	321.40	4.96	-45.52
COC1=CC(F)=C(Br)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816182	0	32	-1.0	-46.36	311.40	3.60	-42.76
COC1=CC2=C(C=C1S(=O)(=O)NCCC(F)C(=O)[O-])C(=O)NCCC2	REAL300017816183	0	43	-1.0	-54.30	360.09	2.01	-52.29
CC(=O)N1CCC2=C(C=C(S(=O)(=O)NCCC(F)C(=O)[O-])S2)C1	REAL300017816184	0	39	-1.0	-51.59	353.68	3.53	-48.06
CC1=C(S(=O)(=O)NCCC(F)C(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017816185	0	35	-1.0	-48.51	333.70	5.37	-43.14
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017816186	0	31	-1.0	-47.77	310.72	4.44	-43.33
CCC(C)OC1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816187	0	41	-1.0	-48.74	353.49	4.75	-43.99
CC(CC(F)(F)F)CS(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816188	0	33	-1.0	-49.68	298.71	3.32	-46.36
O=C([O-])C(F)CCNS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017816189	0	35	-1.0	-52.01	329.74	4.90	-47.11
CC1=COC(C2=CC=C(C)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C2)=N1	REAL300017816190	0	40	-1.0	-50.50	356.56	3.10	-47.40
COC1=CC(F)=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816191	0	32	-1.0	-47.38	290.79	2.99	-44.39
COC(=O)C1=C(C)C=C(S(=O)(=O)NCCC(F)C(=O)[O-])O1	REAL300017816192	0	34	-1.0	-48.60	320.89	2.46	-46.14
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])O1	REAL300017816192	1	33	-2.0	-99.65	319.06	2.09	-97.56
CCC1=NC(S(=O)(=O)NCCC(F)C(=O)[O-])=CN1CC1CC1	REAL300017816193	0	41	-1.0	-52.48	355.49	5.03	-47.45
CC(=O)N1CC2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C2C1	REAL300017816194	0	39	-1.0	-53.69	348.46	3.65	-50.04
O=C([O-])C(F)CCNS(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017816195	0	31	-1.0	-46.78	303.20	2.60	-44.18
O=C([O-])C(F)CCNS(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017816196	0	31	-1.0	-56.16	313.33	2.91	-53.25
CCCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(C)C	REAL300017816197	0	47	-1.0	-46.88	394.92	6.14	-40.74
CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017816198	0	36	-1.0	-49.16	326.59	5.56	-43.60
CN1N=CC(C2CC2)=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816199	0	35	-1.0	-46.09	310.43	2.98	-43.11
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017816200	0	41	-1.0	-47.17	364.42	5.42	-41.75
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017816201	0	42	-1.0	-49.39	380.94	6.45	-42.94
COC(CS(=O)(=O)NCCC(F)C(=O)[O-])C1=CC=C(F)C=C1	REAL300017816202	0	38	-1.0	-50.50	345.68	4.22	-46.28
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017816203	0	40	-1.0	-50.73	347.93	4.53	-46.20
COC(=O)NC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1Cl	REAL300017816204	0	36	-1.0	-48.69	345.36	1.99	-46.70
COC(=O)C1=CC=CC2=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=CC=C12	REAL300017816205	0	40	-1.0	-49.70	354.54	5.96	-43.74
COC(=O)NC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C	REAL300017816206	0	39	-1.0	-50.75	349.58	2.29	-48.46
O=C([O-])C(F)CCNS(=O)(=O)CC1(C(F)F)CCCC1	REAL300017816207	0	37	-1.0	-48.51	310.24	4.44	-44.07
CCOC1(CS(=O)(=O)NCCC(F)C(=O)[O-])CCOCC1	REAL300017816208	0	42	-1.0	-48.76	341.46	1.84	-46.92
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-]CCC(F)C(=O)[O-])=C1F	REAL300017816209	0	33	-2.0	-106.20	326.42	3.45	-102.75
COC(=O)C1=CC(F)=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1F	REAL300017816209	1	34	-1.0	-51.07	321.49	3.53	-47.54
CC(=O)N1CCC2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C(Cl)C=C21	REAL300017816210	0	39	-1.0	-57.82	344.77	4.21	-53.61
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816211	0	31	-1.0	-46.03	305.48	1.71	-44.32
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017816212	0	39	-1.0	-49.69	364.09	7.19	-42.50
CC1=CC(Br)=C(F)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816213	0	31	-1.0	-46.30	305.24	4.67	-41.63
CC1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1Br	REAL300017816214	0	31	-1.0	-48.33	298.12	4.41	-43.92
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816215	0	34	-1.0	-52.79	322.19	4.23	-48.56
O=C([O-])C(F)CCNS(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017816216	0	36	-1.0	-48.37	321.90	0.84	-47.53
COC1=CC(Br)=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816217	0	32	-1.0	-46.40	314.66	3.02	-43.38
COC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017816218	0	34	-1.0	-49.00	319.39	3.84	-45.16
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816219	0	34	-1.0	-46.90	317.26	5.00	-41.90
COCCN1C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=N1	REAL300017816220	0	35	-1.0	-48.81	323.62	0.70	-48.11
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816221	0	41	-1.0	-47.82	354.96	4.60	-43.22
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017816222	0	35	-1.0	-51.68	328.24	3.64	-48.04
CCCCCCCCN1N=C(C)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1C	REAL300017816223	0	55	-1.0	-48.97	450.95	7.66	-41.31
O=C([O-])C(F)CCNS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017816224	0	36	-1.0	-53.02	336.93	5.27	-47.75
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017816225	0	28	-1.0	-45.65	290.47	3.76	-41.89
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017816226	0	31	-1.0	-51.26	299.35	3.91	-47.35
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017816227	0	35	-1.0	-59.62	328.49	0.96	-58.66
CCN1C(=O)OC2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C21	REAL300017816228	0	37	-1.0	-52.58	339.39	4.05	-48.53
CC1=C(Br)C=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816229	0	31	-1.0	-46.60	296.90	4.39	-42.21
COCC1=CC=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816230	0	35	-1.0	-47.32	310.40	3.22	-44.10
COC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1Br	REAL300017816231	0	32	-1.0	-46.25	313.79	3.07	-43.18
CS(=O)(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C(Cl)S1	REAL300017816232	0	31	-1.0	-52.50	321.69	-0.22	-52.72
CS(=O)(=O)C1=CC(S(=O)(=O)[N-]CCC(F)C(=O)[O-])=C(Cl)S1	REAL300017816232	1	30	-2.0	-107.53	329.91	-0.17	-107.70
O=C([O-])C(F)CCNS(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017816233	0	31	-1.0	-52.15	307.82	2.16	-49.99
CC1(C)CC2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C2O1	REAL300017816234	0	39	-1.0	-47.98	341.33	4.35	-43.63
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1F	REAL300017816235	0	36	-1.0	-51.06	342.42	-0.13	-51.19
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(OC)=C1	REAL300017816236	0	43	-1.0	-54.27	378.77	0.55	-53.72
CC(C)(C)C(=O)NCCC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])S1	REAL300017816237	0	47	-1.0	-54.47	418.70	4.08	-50.39
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCCC1	REAL300017816238	0	43	-1.0	-58.65	369.99	4.20	-54.45
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1F	REAL300017816239	0	39	-1.0	-49.86	364.29	0.77	-49.09
CCC(=O)NCC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1OC	REAL300017816240	0	45	-1.0	-53.24	394.78	2.26	-50.98
CCC1=CC=C(CS(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816241	0	37	-1.0	-48.92	330.50	5.26	-43.66
COC1=CC=C(Br)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816242	0	32	-1.0	-48.07	309.40	3.13	-44.94
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017816243	0	43	-1.0	-50.55	377.22	3.53	-47.02
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816244	0	37	-1.0	-53.24	346.03	1.52	-51.72
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017816245	0	30	-1.0	-46.59	312.14	3.01	-43.58
CC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1Br	REAL300017816246	0	33	-1.0	-47.78	320.65	4.12	-43.66
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816247	0	33	-1.0	-52.83	306.31	3.56	-49.27
N#CC1=CC(Br)=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816248	0	29	-1.0	-46.33	305.98	4.11	-42.22
CCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1Br	REAL300017816249	0	35	-1.0	-47.35	335.22	3.99	-43.36
O=C([O-])C(F)CCNS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017816250	0	42	-1.0	-53.63	380.70	2.53	-51.10
O=C([O-])C(F)CCNS(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017816251	0	31	-1.0	-52.48	297.85	3.87	-48.61
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816252	0	41	-1.0	-48.35	374.42	4.68	-43.67
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Cl)C=C(F)C=C1Br	REAL300017816253	0	28	-1.0	-44.53	294.24	4.50	-40.03
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(Cl)C=C(F)C=C1Br	REAL300017816253	1	27	-2.0	-96.60	295.21	4.24	-92.36
COC1=C(C)C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C	REAL300017816254	0	38	-1.0	-47.66	337.44	3.98	-43.68
CC(C)CCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816255	0	44	-1.0	-47.02	375.38	5.42	-41.60
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017816256	0	42	-1.0	-46.48	358.51	5.32	-41.16
CC(C)COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816257	0	41	-1.0	-46.84	356.83	4.82	-42.02
CCCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816258	0	38	-1.0	-47.14	336.32	4.12	-43.02
COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1Cl	REAL300017816259	0	32	-1.0	-47.67	308.98	2.95	-44.72
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017816260	0	32	-1.0	-48.27	318.74	3.22	-45.05
COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C	REAL300017816261	0	35	-1.0	-47.76	313.03	3.14	-44.62
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1OC(C)C	REAL300017816262	0	41	-1.0	-47.31	352.82	4.69	-42.62
COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C)=C1	REAL300017816263	0	35	-1.0	-47.92	308.06	3.30	-44.62
COCCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816264	0	39	-1.0	-49.59	348.85	2.60	-46.99
COCCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C	REAL300017816265	0	42	-1.0	-49.75	368.51	3.33	-46.42
C=CCNC(=O)C1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816266	0	39	-1.0	-54.71	354.62	2.77	-51.94
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017816267	0	43	-1.0	-50.06	369.98	2.60	-47.46
CN(C)C(=O)C1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816268	0	38	-1.0	-55.33	335.28	2.95	-52.38
CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(Br)=C1	REAL300017816269	0	31	-1.0	-47.73	301.74	4.51	-43.22
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816270	0	34	-1.0	-53.82	326.23	0.68	-53.14
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816271	0	34	-1.0	-49.65	324.39	5.11	-44.54
N#CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1Cl	REAL300017816272	0	29	-1.0	-47.45	299.67	3.90	-43.55
CC1=CC(Br)=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816273	0	31	-1.0	-45.91	299.85	4.61	-41.30
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1C	REAL300017816274	0	36	-1.0	-52.10	315.05	5.84	-46.26
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816275	0	34	-1.0	-49.16	320.25	3.81	-45.35
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816276	0	37	-1.0	-55.79	338.89	1.51	-54.28
N#CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C(F)(F)F)=C1	REAL300017816277	0	32	-1.0	-48.85	309.06	5.06	-43.79
N#CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1Cl	REAL300017816278	0	29	-1.0	-48.14	300.10	3.90	-44.24
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816279	0	44	-1.0	-51.10	375.68	4.86	-46.24
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017816280	0	40	-1.0	-52.04	372.89	0.94	-51.10
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816281	0	36	-1.0	-52.06	340.47	-0.73	-52.79
CC(=O)NCCC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])S1	REAL300017816282	0	38	-1.0	-55.19	359.67	2.04	-53.15
COC(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])O1	REAL300017816283	0	31	-1.0	-49.29	303.00	1.88	-47.41
COC(=O)C1=CC=C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])O1	REAL300017816283	1	30	-2.0	-99.20	301.16	1.51	-97.69
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017816284	0	29	-2.0	-119.54	287.60	4.45	-115.09
O=C([O-])C(F)CCNS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017816284	1	30	-1.0	-54.79	285.28	4.47	-50.32
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017816285	0	31	-1.0	-48.01	321.10	4.82	-43.19
CCOC(=O)C1=C(C)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C(C)N1	REAL300017816286	0	41	-1.0	-49.22	359.87	3.77	-45.45
O=C([O-])C(F)CCNS(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017816287	0	28	-1.0	-49.63	280.31	3.92	-45.71
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017816287	1	27	-2.0	-108.71	280.85	3.65	-105.06
CC1=NC(C2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])S2)=CS1	REAL300017816288	0	34	-1.0	-48.89	343.31	3.66	-45.23
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017816289	0	48	-1.0	-46.74	398.03	6.71	-40.03
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(C(=O)NCC(F)(F)F)=CC=C1	REAL300017816290	0	38	-1.0	-53.09	360.72	2.67	-50.42
COC(=O)C1=CC=C(C)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816291	0	37	-1.0	-51.33	332.90	4.65	-46.68
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017816292	0	30	-1.0	-49.45	298.11	5.11	-44.34
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017816292	1	29	-2.0	-106.85	296.89	4.83	-102.02
COC1=CC(F)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1OC	REAL300017816293	0	36	-1.0	-49.18	320.40	2.06	-47.12
COC1=CC(C)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1OC	REAL300017816294	0	39	-1.0	-49.74	336.92	3.21	-46.53
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017816295	0	29	-2.0	-104.79	312.34	5.46	-99.33
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017816295	1	30	-1.0	-47.40	309.99	5.82	-41.58
CC1=CC2=CC=CN=C2C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816296	0	36	-1.0	-52.51	317.43	4.87	-47.64
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017816297	0	31	-1.0	-52.62	303.39	4.00	-48.62
CN1C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(N)=O	REAL300017816298	0	33	-1.0	-51.94	305.41	-0.75	-52.69
CC1=CC(Cl)=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816299	0	31	-1.0	-45.97	295.29	4.51	-41.46
CCOC(=O)C1CCCN1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816300	0	39	-1.0	-51.01	338.86	3.49	-47.52
CNC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CN1C	REAL300017816301	0	36	-1.0	-51.90	327.76	0.75	-51.15
COC1=CC(C)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C)=C1	REAL300017816302	0	38	-1.0	-47.11	319.02	3.89	-43.22
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Cl)C=C2CCC(=O)NC2=C1	REAL300017816303	0	36	-1.0	-51.28	325.32	2.34	-48.94
COC(=O)C1=CC=C(CS(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816304	0	37	-1.0	-51.99	342.02	4.47	-47.52
COC(=O)C1CCN(S(=O)(=O)NCCC(F)C(=O)[O-])CC1	REAL300017816305	0	39	-1.0	-50.82	334.31	2.80	-48.02
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017816306	0	39	-1.0	-50.35	338.97	3.23	-47.12
COC(=O)C1=CC=CC(CS(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816307	0	37	-1.0	-56.20	342.03	4.46	-51.74
CCOC(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])O1	REAL300017816308	0	34	-1.0	-49.11	324.86	2.81	-46.30
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])O1	REAL300017816308	1	33	-2.0	-99.41	323.03	2.43	-96.98
COC(=O)CCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816309	0	41	-1.0	-50.19	370.28	4.17	-46.02
COC1=CC(C)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C	REAL300017816310	0	38	-1.0	-48.08	328.57	3.91	-44.17
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017816311	0	32	-1.0	-53.88	302.22	3.47	-50.41
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017816312	0	31	-1.0	-49.64	301.57	5.24	-44.40
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017816312	1	30	-2.0	-107.78	300.08	4.86	-102.92
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017816313	0	30	-1.0	-49.49	302.27	5.21	-44.28
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017816313	1	29	-2.0	-106.62	301.46	4.94	-101.68
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816314	0	33	-1.0	-53.21	297.13	5.44	-47.77
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017816315	0	30	-1.0	-46.08	308.15	4.50	-41.58
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Br)C=CS1	REAL300017816316	0	25	-1.0	-46.35	271.61	2.51	-43.84
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(Br)C=CS1	REAL300017816316	1	24	-2.0	-101.88	273.93	2.29	-99.59
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017816317	0	32	-1.0	-49.88	301.69	3.46	-46.42
CC1=C(S(=O)(=O)NCCC(F)C(=O)[O-])C2=CC=CN=C2C=C1	REAL300017816318	0	36	-1.0	-48.56	309.40	4.28	-44.28
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017816319	0	30	-1.0	-50.58	299.33	2.45	-48.13
O=C([O-])C(F)CCNS(=O)(=O)C1=C(F)C=C2NC(=O)CCC2=C1	REAL300017816320	0	36	-1.0	-51.74	321.51	2.04	-49.70
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017816321	0	27	-1.0	-45.88	281.69	1.88	-44.00
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017816321	1	26	-2.0	-97.04	291.23	2.03	-95.01
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017816322	0	30	-1.0	-47.84	290.35	3.53	-44.31
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017816322	1	29	-2.0	-96.48	294.93	3.44	-93.04
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017816323	0	30	-1.0	-47.01	307.86	4.22	-42.79
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816324	0	37	-1.0	-51.95	342.28	1.55	-50.40
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)[N-]CCC(F)C(=O)[O-]	REAL300017816324	1	36	-2.0	-115.29	341.63	1.23	-114.06
CCN1C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017816325	0	33	-1.0	-54.09	313.88	3.98	-50.11
CCN1C=C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017816325	1	32	-2.0	-110.77	311.53	3.60	-107.17
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017816326	0	30	-1.0	-54.24	297.06	4.47	-49.77
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017816326	1	29	-2.0	-112.75	294.63	4.11	-108.64
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017816327	0	30	-1.0	-46.06	298.48	3.84	-42.22
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017816328	0	35	-1.0	-48.56	334.37	3.78	-44.78
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017816329	0	30	-1.0	-49.81	302.67	5.21	-44.60
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017816329	1	29	-2.0	-109.72	301.05	4.93	-104.79
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017816330	0	42	-1.0	-48.11	375.12	6.38	-41.73
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(F)=C1	REAL300017816331	0	36	-1.0	-57.31	335.25	-0.44	-57.75
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(F)=C1	REAL300017816331	1	35	-2.0	-94.21	332.41	-0.35	-94.56
CCC(=O)C1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816332	0	36	-1.0	-53.99	326.95	4.37	-49.62
CCOC(=O)N1CCN(S(=O)(=O)NCCC(F)C(=O)[O-])CC1	REAL300017816333	0	41	-1.0	-49.30	349.06	1.83	-47.47
COC1=C(S(=O)(=O)NCCC(F)C(=O)[O-])C2=CC=C(Cl)N=C2C=C1	REAL300017816334	0	37	-1.0	-49.80	342.52	4.33	-45.47
O=C([O-])C(F)CCNS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017816335	0	38	-1.0	-49.81	349.84	4.65	-45.16
O=C([O-])C(F)CCNS(=O)(=O)C1=CN=C2NC=CC=C12	REAL300017816336	0	31	-1.0	-60.74	291.65	2.29	-58.45
CC(C)CCN(CCC(C)C)S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816337	0	50	-1.0	-45.55	397.85	5.95	-39.60
COC(=O)C1=CC=C(Br)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816338	0	34	-1.0	-49.51	335.06	4.50	-45.01
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816339	0	36	-1.0	-53.76	340.94	-0.28	-54.04
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCCC2)=C1	REAL300017816340	0	43	-1.0	-54.20	385.79	2.23	-51.97
CS(=O)(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1F	REAL300017816341	0	34	-1.0	-53.13	328.96	0.64	-52.49
COC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1Br	REAL300017816342	0	34	-1.0	-47.99	334.52	4.22	-43.77
CCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C2=CC=CC=C12	REAL300017816343	0	41	-1.0	-49.35	355.04	5.73	-43.62
CCOC1=CC=C(C)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816344	0	38	-1.0	-48.80	326.95	4.50	-44.30
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017816345	0	33	-1.0	-57.64	312.15	3.28	-54.36
O=C([O-])C(F)CCNS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017816346	0	35	-1.0	-51.13	324.02	4.21	-46.92
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017816347	0	30	-1.0	-49.47	307.86	4.21	-45.26
N#CC1=C(F)C=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816348	0	29	-1.0	-55.38	274.95	2.88	-52.50
CCOCCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816349	0	42	-1.0	-48.86	370.69	3.56	-45.30
CCCCCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816350	0	44	-1.0	-46.78	379.72	5.69	-41.09
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017816351	0	29	-2.0	-116.00	294.92	4.94	-111.06
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017816351	1	30	-1.0	-53.22	293.63	5.00	-48.22
COC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1F	REAL300017816352	0	34	-1.0	-49.55	322.79	3.77	-45.78
COC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C(Cl)C=C1Cl	REAL300017816353	0	34	-1.0	-45.61	332.76	4.20	-41.41
COC(=O)C1=CC=C(OC)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816354	0	38	-1.0	-51.67	338.64	3.56	-48.11
COC(=O)CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])S1	REAL300017816355	0	34	-1.0	-52.34	333.22	3.71	-48.63
COC(=O)C1=CSC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816356	0	31	-1.0	-49.13	311.50	2.76	-46.37
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816357	0	40	-1.0	-52.22	349.79	5.16	-47.06
COC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1Cl	REAL300017816358	0	34	-1.0	-48.25	330.78	4.13	-44.12
COC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1C	REAL300017816359	0	37	-1.0	-48.47	334.70	4.28	-44.19
COC(=O)C1=CC=C(F)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816360	0	34	-1.0	-50.07	316.46	3.50	-46.57
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017816361	0	38	-1.0	-47.07	319.12	5.77	-41.30
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017816362	0	34	-1.0	-50.98	311.84	4.91	-46.07
O=C([O-])C(F)CCNS(=O)(=O)C1=CN=CC(Br)=C1	REAL300017816363	0	27	-1.0	-45.48	280.18	1.90	-43.58
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017816364	0	32	-1.0	-46.09	319.83	4.56	-41.53
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2COCC2=C1	REAL300017816365	0	33	-1.0	-48.18	299.42	2.39	-45.79
O=C([O-])C(F)CCNS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017816366	0	33	-1.0	-48.75	314.54	-1.43	-50.18
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C2S1	REAL300017816367	0	42	-1.0	-47.97	376.87	5.05	-42.92
COC(=O)CC1(CS(=O)(=O)NCCC(F)C(=O)[O-])CC1	REAL300017816368	0	37	-1.0	-49.35	328.61	3.62	-45.73
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816369	0	33	-1.0	-49.76	320.41	3.22	-46.54
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)[N-]CCC(F)C(=O)[O-]	REAL300017816369	1	32	-2.0	-105.44	325.49	2.22	-103.22
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C(F)C=C1F	REAL300017816370	0	31	-1.0	-46.14	288.43	3.55	-42.59
COC1=CC(C)=C(Br)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816371	0	35	-1.0	-48.33	323.84	4.11	-44.22
CC(C)N1N=CC2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C21	REAL300017816372	0	40	-1.0	-49.34	354.18	4.62	-44.72
CCCCCCN1C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(=O)NC1=O	REAL300017816373	0	46	-1.0	-54.89	394.86	3.71	-51.18
CCCCCCN1C=C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])C(=O)NC1=O	REAL300017816373	1	45	-2.0	-107.15	397.43	3.47	-103.68
CC1=CN(C2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C2F)N=C1	REAL300017816374	0	38	-1.0	-53.28	348.48	5.13	-48.15
COC(=O)C1=CC(OC)=C(S(=O)(=O)NCCC(F)C(=O)[O-])S1	REAL300017816375	0	35	-1.0	-49.25	336.98	2.02	-47.23
COC(=O)C1=CC(OC)=C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])S1	REAL300017816375	1	34	-2.0	-105.42	339.06	1.82	-103.60
CCS(=O)(=O)NCCS(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816376	0	35	-1.0	-56.05	327.30	-2.16	-58.21
CC1=CC(F)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1F	REAL300017816377	0	31	-1.0	-47.19	288.84	3.57	-43.62
CC1=CC(F)=C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])C=C1F	REAL300017816377	1	30	-2.0	-104.36	293.42	3.48	-100.88
CC1=CC(Cl)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017816378	0	33	-1.0	-47.39	309.80	4.34	-43.05
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC=C(Br)O1	REAL300017816379	0	24	-2.0	-98.81	265.59	1.43	-97.38
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(Br)O1	REAL300017816379	1	25	-1.0	-47.23	268.24	1.82	-45.41
CC1=C(S(=O)(=O)NCCC(F)C(=O)[O-])OC2=CC=C(F)C=C12	REAL300017816380	0	34	-1.0	-48.26	317.63	4.37	-43.89
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017816381	0	25	-1.0	-43.37	280.99	2.93	-40.44
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017816381	1	24	-2.0	-96.75	288.69	2.97	-93.78
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017816382	0	31	-1.0	-47.32	309.19	4.59	-42.73
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017816383	0	31	-1.0	-47.18	319.10	5.03	-42.15
CC1=C(S(=O)(=O)NCCC(F)C(=O)[O-])C2=CC(Cl)=CC=C2S1	REAL300017816384	0	34	-1.0	-46.99	327.30	5.84	-41.15
O=C([O-])C(F)CCNS(=O)(=O)C1=CSC2=CC=C(Cl)C=C21	REAL300017816385	0	31	-1.0	-47.85	306.62	4.51	-43.34
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017816386	0	34	-1.0	-49.68	310.10	5.92	-43.76
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017816387	0	34	-1.0	-50.88	321.56	5.96	-44.92
CN1C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(=O)NCC(F)(F)F	REAL300017816388	0	39	-1.0	-50.90	368.15	2.05	-48.85
CCOC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CN1C	REAL300017816389	0	38	-1.0	-52.34	346.50	4.12	-48.22
CCOC(=O)C1CC2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C2O1	REAL300017816390	0	42	-1.0	-51.74	377.35	5.34	-46.40
CS(=O)(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1F	REAL300017816391	0	34	-1.0	-51.95	328.97	0.64	-51.31
CS(=O)(=O)CC1=CC=C(Cl)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816392	0	37	-1.0	-55.27	353.23	3.03	-52.24
CN1N=CN=C1COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816393	0	41	-1.0	-53.08	371.28	4.67	-48.41
CC1=C(S(=O)(=O)NCCC(F)C(=O)[O-])SC2=CC=CC(F)=C12	REAL300017816394	0	34	-1.0	-49.00	319.47	4.97	-44.03
O=C([O-])C(F)CCNS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017816395	0	39	-1.0	-54.82	363.87	0.17	-54.65
N#CC1=CC(F)=C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])C(F)=C1	REAL300017816396	0	28	-2.0	-101.59	290.92	3.39	-98.20
N#CC1=CC(F)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(F)=C1	REAL300017816396	1	29	-1.0	-47.34	293.16	3.77	-43.57
CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1N(C)C	REAL300017816397	0	39	-1.0	-46.68	338.47	3.75	-42.93
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816398	0	33	-1.0	-49.40	319.33	5.06	-44.34
CSC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1Cl	REAL300017816399	0	32	-1.0	-46.94	319.08	4.57	-42.37
N#CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816400	0	31	-1.0	-60.84	293.60	3.25	-57.59
O=C([O-])C(F)CCNS(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017816401	0	40	-1.0	-50.97	364.94	5.59	-45.38
CN(C)C1=CC=C(Br)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816402	0	36	-1.0	-47.89	331.38	4.24	-43.65
CC1=NN2C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=NC2=C1Cl	REAL300017816403	0	33	-1.0	-49.70	323.31	2.96	-46.74
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816404	0	34	-1.0	-49.21	324.62	5.11	-44.10
CCC1=NN(C)C(CC)=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816405	0	40	-1.0	-48.34	337.29	3.57	-44.77
CCC1=NOC2=NC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C12	REAL300017816406	0	35	-1.0	-50.61	325.10	0.81	-49.80
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC([N+](=O)[O-])=C1F	REAL300017816407	0	33	-1.0	-48.50	316.52	4.41	-44.09
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1	REAL300017816408	0	34	-1.0	-47.02	330.65	5.97	-41.05
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816409	0	34	-1.0	-49.29	314.29	4.68	-44.61
O=C([O-])C(F)CCNS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017816410	0	31	-1.0	-60.82	301.10	2.95	-57.87
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017816410	1	30	-2.0	-125.77	298.88	2.58	-123.19
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017816411	0	31	-1.0	-49.21	320.66	4.87	-44.34
CCS(=O)(=O)[N-]C1=CC(OC)=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816412	0	42	-2.0	-99.57	371.01	0.28	-99.29
CCS(=O)(=O)NC1=CC(OC)=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816412	1	43	-1.0	-52.50	383.29	0.35	-52.15
NC(=O)COC1=CC=C(Cl)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816413	0	36	-1.0	-58.24	335.45	1.21	-57.03
O=C([O-])C(F)CCNS(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017816414	0	27	-1.0	-44.09	277.83	1.79	-42.30
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017816414	1	26	-2.0	-94.51	286.65	1.90	-92.61
COC(=O)C1CCCCC1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816415	0	40	-1.0	-51.41	335.71	4.74	-46.67
COC(=O)C1(C2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C2)CC1	REAL300017816416	0	41	-1.0	-49.99	362.19	5.73	-44.26
O=C([O-])C(F)CCNS(=O)(=O)C1=CN2CCCCC2=N1	REAL300017816417	0	35	-1.0	-53.40	309.64	3.13	-50.27
N#CC1=CC(Cl)=CC=C1CS(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816418	0	32	-1.0	-52.44	322.24	4.56	-47.88
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017816419	0	34	-1.0	-47.39	332.47	1.19	-46.20
COC1=CC(Br)=C(F)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816420	0	32	-1.0	-46.58	310.99	3.59	-42.99
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017816421	0	37	-1.0	-54.19	329.90	6.84	-47.35
CCC1=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C(C(=O)OC)O1	REAL300017816422	0	37	-1.0	-48.28	343.10	3.43	-44.85
O=C([O-])C(F)CCNS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017816423	0	45	-1.0	-56.65	380.70	5.01	-51.64
COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C)=C1F	REAL300017816424	0	35	-1.0	-48.50	312.62	3.34	-45.16
O=C([O-])C(F)CCNS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017816425	0	48	-1.0	-53.21	382.81	4.69	-48.52
O=C([O-])C(F)CCNS(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017816426	0	42	-1.0	-51.70	357.25	3.36	-48.34
O=C([O-])C(F)CCNS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017816427	0	39	-1.0	-53.25	362.86	3.88	-49.37
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816428	0	36	-1.0	-49.15	335.69	5.25	-43.90
N#CC1(CS(=O)(=O)NCCC(F)C(=O)[O-])CCCCC1	REAL300017816429	0	38	-1.0	-56.04	318.47	3.99	-52.05
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017816430	0	37	-1.0	-47.86	325.91	4.52	-43.34
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCOC1	REAL300017816431	0	43	-1.0	-49.97	378.43	4.49	-45.48
O=C([O-])C(F)CCNS(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017816432	0	31	-1.0	-50.47	302.52	1.94	-48.53
COC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1F	REAL300017816433	0	32	-1.0	-47.22	299.19	2.47	-44.75
COCCOC1=CC=C(F)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816434	0	39	-1.0	-51.20	354.23	3.19	-48.01
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816435	0	42	-1.0	-48.73	371.38	4.33	-44.40
CC(C)C1=CC=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816436	0	37	-1.0	-47.92	317.41	5.19	-42.73
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017816437	0	42	-1.0	-49.00	368.53	6.40	-42.60
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC(Cl)=C(Br)C=C1F	REAL300017816438	0	27	-2.0	-98.07	302.84	3.85	-94.22
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Cl)=C(Br)C=C1F	REAL300017816438	1	28	-1.0	-45.01	298.24	3.94	-41.07
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C2O1	REAL300017816439	0	43	-1.0	-48.70	387.57	5.77	-42.93
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816440	0	40	-1.0	-50.91	355.17	5.58	-45.33
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017816441	0	28	-1.0	-47.32	287.56	3.71	-43.61
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017816441	1	27	-2.0	-97.81	296.38	3.84	-93.97
CC1=C(Cl)SC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816442	0	28	-1.0	-45.32	292.43	3.31	-42.01
COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(F)=C1	REAL300017816443	0	32	-1.0	-49.65	291.60	2.15	-47.50
CC1=CC=C(C)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1[N+](=O)[O-]	REAL300017816444	0	36	-1.0	-53.42	319.63	6.07	-47.35
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017816445	0	34	-1.0	-48.43	324.47	4.89	-43.54
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017816446	0	38	-1.0	-45.68	349.10	6.07	-39.61
COC(=O)NC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816447	0	36	-1.0	-50.68	330.63	1.31	-49.37
CN(C)C1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816448	0	36	-1.0	-48.73	315.98	3.51	-45.22
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017816449	0	34	-1.0	-49.12	309.16	3.61	-45.51
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017816451	0	31	-1.0	-48.70	296.05	3.97	-44.73
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017816452	0	31	-1.0	-44.88	318.93	4.61	-40.27
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017816453	0	31	-1.0	-47.17	300.46	3.85	-43.32
CC1=CC(Br)=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816454	0	31	-1.0	-46.09	306.58	4.38	-41.71
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816455	0	39	-1.0	-52.41	329.41	1.08	-51.33
CSC1=CC=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816456	0	32	-1.0	-48.81	287.79	3.28	-45.53
CC(=O)NC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1Br	REAL300017816457	0	35	-1.0	-50.66	337.46	2.75	-47.91
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816458	0	39	-1.0	-59.88	343.84	3.11	-56.77
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017816459	0	40	-1.0	-54.26	336.48	1.93	-52.33
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1	REAL300017816460	0	34	-1.0	-48.76	344.32	1.22	-47.54
COC1=C(F)C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017816461	0	34	-1.0	-47.39	327.34	3.93	-43.46
COC(=O)NC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017816462	0	38	-1.0	-49.18	354.57	2.45	-46.73
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017816463	0	39	-1.0	-57.06	362.36	4.91	-52.15
COC(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(OC)=C1	REAL300017816464	0	38	-1.0	-49.84	339.07	3.58	-46.26
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816465	0	31	-1.0	-46.25	305.24	4.68	-41.57
CC1=CC(C)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017816466	0	36	-1.0	-51.37	322.17	5.18	-46.19
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017816467	0	36	-1.0	-55.49	327.50	4.36	-51.13
CCS(=O)(=O)CCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816468	0	44	-1.0	-57.16	400.31	1.77	-55.39
O=C([O-])C(F)CCNS(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017816469	0	34	-1.0	-56.14	307.81	-0.45	-56.59
CN1C(=O)N(C)C2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C21	REAL300017816470	0	38	-1.0	-52.52	344.11	4.01	-48.51
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017816471	0	33	-1.0	-54.21	312.13	3.28	-50.93
COC1=CC(F)=C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])C(F)=C1	REAL300017816472	0	31	-2.0	-107.67	299.61	2.30	-105.37
COC1=CC(F)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(F)=C1	REAL300017816472	1	32	-1.0	-47.76	301.86	2.67	-45.09
CCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C)=C1	REAL300017816473	0	38	-1.0	-47.62	329.92	4.22	-43.40
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816474	0	36	-1.0	-53.56	340.08	-0.75	-54.31
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816475	0	37	-1.0	-52.29	335.44	4.68	-47.61
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017816476	0	32	-1.0	-48.77	293.74	3.19	-45.58
CSC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816477	0	32	-1.0	-47.05	303.64	4.11	-42.94
CCCOC(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816478	0	40	-1.0	-47.59	361.98	5.48	-42.11
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=C(C=C1Br)OCCO2	REAL300017816479	0	34	-1.0	-47.94	324.77	3.00	-44.94
CCC(=O)NC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816480	0	38	-1.0	-52.46	340.50	2.80	-49.66
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017816481	0	34	-1.0	-51.96	326.68	4.83	-47.13
CCN(CC1=CC=CC=C1)S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816482	0	39	-1.0	-47.57	333.77	4.86	-42.71
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017816483	0	27	-1.0	-48.06	277.20	1.71	-46.35
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017816483	1	26	-2.0	-97.39	286.36	1.85	-95.54
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017816484	0	34	-1.0	-49.77	297.90	2.65	-47.12
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017816485	0	33	-1.0	-49.19	299.98	3.56	-45.63
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017816486	0	40	-1.0	-49.85	357.18	5.08	-44.77
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017816487	0	28	-1.0	-46.40	283.02	3.47	-42.93
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017816487	1	27	-2.0	-103.99	288.41	3.40	-100.59
CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(F)(F)F	REAL300017816488	0	34	-1.0	-47.53	317.88	4.62	-42.91
O=C([O-])C(F)CCNS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017816489	0	34	-1.0	-49.89	336.70	3.84	-46.05
CC1=NN(C)C2=NC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C12	REAL300017816490	0	36	-1.0	-49.55	330.18	2.82	-46.73
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017816491	0	31	-1.0	-50.98	313.83	4.47	-46.51
CC1=NOC2=NC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C12	REAL300017816492	0	32	-1.0	-50.41	303.61	0.08	-50.33
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017816493	0	37	-1.0	-48.39	345.01	5.94	-42.45
COCC1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816494	0	35	-1.0	-49.03	318.52	2.81	-46.22
O=C([O-])C(F)CCNS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017816495	0	30	-1.0	-47.49	308.15	4.51	-42.98
COC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C(C(=O)OC)S1	REAL300017816496	0	37	-1.0	-50.63	359.19	4.31	-46.32
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816497	0	34	-1.0	-49.67	314.47	4.66	-45.01
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC=CC=C1Cl	REAL300017816498	0	31	-1.0	-50.46	300.79	4.25	-46.21
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017816499	0	40	-1.0	-60.75	360.05	1.60	-59.15
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017816500	0	35	-1.0	-49.10	333.21	3.60	-45.50
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017816501	0	28	-1.0	-45.61	286.42	3.78	-41.83
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CN=C21	REAL300017816502	0	36	-1.0	-48.90	333.13	0.51	-48.39
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816503	0	33	-2.0	-97.12	311.68	4.60	-92.52
O=C([O-])C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1Br	REAL300017816504	0	30	-2.0	-100.47	308.17	4.14	-96.33
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816505	0	37	-2.0	-93.01	348.77	2.24	-90.77
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816506	0	38	-2.0	-99.09	344.19	4.78	-94.31
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816507	0	37	-2.0	-99.89	335.02	4.26	-95.63
COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1CC(=O)[O-]	REAL300017816508	0	37	-2.0	-104.23	342.80	3.79	-100.44
CC1=CC(C)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(=O)[O-]	REAL300017816509	0	36	-2.0	-104.08	322.84	5.10	-98.98
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816510	0	34	-2.0	-104.94	315.39	2.61	-102.33
COC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017816511	0	38	-2.0	-105.04	350.65	3.47	-101.57
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017816512	0	41	-2.0	-91.87	369.17	4.72	-87.15
CCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(=O)[O-]	REAL300017816513	0	37	-2.0	-106.74	341.06	4.63	-102.11
O=C([O-])C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C(Br)S1	REAL300017816514	0	27	-2.0	-92.09	290.33	2.96	-89.13
O=C([O-])C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CS1	REAL300017816515	0	27	-2.0	-98.89	283.58	2.67	-96.22
CC1=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017816516	0	30	-2.0	-100.22	296.66	2.75	-97.47
O=C([O-])C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC2=C1OCCO2	REAL300017816517	0	36	-2.0	-104.05	334.10	3.42	-100.63
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1F	REAL300017816518	0	40	-2.0	-97.51	371.67	4.90	-92.61
O=C([O-])COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1Cl	REAL300017816519	0	34	-2.0	-95.56	339.03	4.48	-91.08
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1Cl	REAL300017816520	0	40	-2.0	-96.47	381.47	5.39	-91.08
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017816521	0	37	-2.0	-95.49	343.48	4.65	-90.84
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017816522	0	43	-2.0	-95.89	385.52	5.57	-90.32
O=C([O-])C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC(Cl)=C1Cl	REAL300017816523	0	30	-2.0	-96.20	319.59	4.50	-91.70
O=C([O-])C1=CC(Cl)=C(Cl)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816524	0	30	-2.0	-89.92	308.67	4.17	-85.75
O=C([O-])C1=CC(Br)=C(S(=O)(=O)NCCC(F)C(=O)[O-])S1	REAL300017816525	0	27	-2.0	-92.54	300.17	3.18	-89.36
O=C([O-])C1=CC(Br)=C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])S1	REAL300017816525	1	26	-3.0	-160.57	302.25	2.99	-157.58
CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017816526	0	36	-2.0	-101.81	325.18	5.15	-96.66
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816527	0	33	-2.0	-96.26	306.52	4.57	-91.69
O=C([O-])C1=CC(Br)=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816528	0	30	-2.0	-95.10	313.20	4.26	-90.84
O=C([O-])C1=CC(F)=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816529	0	30	-2.0	-94.61	298.73	3.72	-90.89
CC1=C(C(=O)[O-])C=C(Br)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816530	0	33	-2.0	-92.77	322.73	5.04	-87.73
O=C([O-])C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(Cl)=C1	REAL300017816531	0	30	-2.0	-92.72	293.90	3.71	-89.01
O=C([O-])C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1F	REAL300017816532	0	30	-2.0	-98.00	296.44	3.69	-94.31
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816533	0	33	-2.0	-97.86	320.36	4.98	-92.88
O=C([O-])C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC(Cl)=C1F	REAL300017816534	0	30	-2.0	-98.58	313.03	4.19	-94.39
O=C([O-])C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC(F)=C1Cl	REAL300017816535	0	30	-2.0	-95.62	310.68	4.10	-91.52
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1F	REAL300017816536	0	33	-2.0	-94.75	310.42	4.04	-90.71
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1Br	REAL300017816537	0	33	-2.0	-97.76	326.47	4.97	-92.79
CCOC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1F	REAL300017816538	0	37	-1.0	-49.33	345.07	4.70	-44.63
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017816539	0	36	-1.0	-51.44	325.71	3.74	-47.70
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017816540	0	28	-1.0	-45.81	271.93	3.23	-42.58
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816541	0	47	-1.0	-55.75	357.57	5.56	-50.19
O=C([O-])C(F)CCNS(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017816542	0	31	-1.0	-49.92	314.53	4.71	-45.21
N#CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(Cl)=C1	REAL300017816543	0	29	-1.0	-48.31	286.28	3.55	-44.76
CC(=O)NC1=CC(F)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1Cl	REAL300017816544	0	35	-1.0	-52.33	331.83	2.37	-49.96
CC(=O)NC1=CC(F)=C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])C=C1Cl	REAL300017816544	1	34	-2.0	-109.93	336.87	2.29	-107.64
CC1CC2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C2O1	REAL300017816545	0	36	-1.0	-47.95	320.51	3.70	-44.25
COC1=CC(Cl)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1Cl	REAL300017816546	0	32	-1.0	-46.68	310.61	3.01	-43.67
CCC1=CC=CC(CC)=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816547	0	40	-1.0	-45.60	320.44	6.26	-39.34
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816548	0	40	-1.0	-53.01	351.79	2.10	-50.91
COC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CS1	REAL300017816549	0	31	-1.0	-49.71	311.15	2.76	-46.95
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816550	0	37	-1.0	-49.70	346.60	5.61	-44.09
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017816551	0	39	-1.0	-48.57	369.26	6.45	-42.12
O=C([O-])C(F)CCNS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017816552	0	34	-1.0	-49.89	330.29	3.77	-46.12
O=C([O-])C(F)CCNS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017816553	0	34	-1.0	-49.64	347.02	4.29	-45.35
COC(=O)C1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1C	REAL300017816554	0	37	-1.0	-50.12	327.96	4.41	-45.71
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017816555	0	30	-1.0	-45.65	313.37	4.40	-41.25
COC1=C(F)C=C(Br)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816556	0	32	-1.0	-45.21	319.57	3.72	-41.49
COC1=C(F)C=C(Br)C=C1S(=O)(=O)[N-]CCC(F)C(=O)[O-]	REAL300017816556	1	31	-2.0	-97.48	315.29	3.75	-93.73
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816557	0	40	-1.0	-48.57	342.63	3.70	-44.87
CCOC(=O)N1CCC(S(=O)(=O)NCCC(F)C(=O)[O-])CC1	REAL300017816558	0	42	-1.0	-51.42	357.68	2.99	-48.43
CC1=NC(C2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C2)=CO1	REAL300017816559	0	37	-1.0	-51.80	340.26	2.17	-49.63
O=C([O-])C(F)CCNS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017816560	0	27	-1.0	-45.59	290.52	2.17	-43.42
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017816561	0	31	-1.0	-50.57	293.22	3.48	-47.09
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017816561	1	30	-2.0	-107.16	290.97	3.11	-104.05
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017816562	0	31	-1.0	-48.22	289.91	1.76	-46.46
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017816563	0	36	-1.0	-47.77	317.57	3.73	-44.04
COC1=CC=C(Cl)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816564	0	32	-1.0	-48.20	294.59	2.45	-45.75
COC(=O)C1=C(S(=O)(=O)NCCC(F)C(=O)[O-])C2=CC=CC=C2S1	REAL300017816565	0	37	-1.0	-50.59	349.56	5.80	-44.79
COC(=O)CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816566	0	37	-1.0	-51.82	340.41	4.54	-47.28
O=C([O-])C(F)CCNS(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017816567	0	35	-1.0	-48.37	302.51	4.65	-43.72
CC1=CC=C(N2C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=N2)C=C1	REAL300017816568	0	38	-1.0	-50.13	345.42	4.88	-45.25
O=C([O-])C(F)CCNS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017816569	0	46	-1.0	-55.09	403.67	5.25	-49.84
O=C([O-])C(F)CCNS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017816570	0	46	-1.0	-56.30	395.81	4.82	-51.48
O=C([O-])C(F)CCNS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017816571	0	43	-1.0	-53.31	387.03	4.37	-48.94
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NCCC(F)C(=O)[O-])S1	REAL300017816572	0	30	-1.0	-47.38	302.74	3.47	-43.91
CC(=O)N1CCC2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C21	REAL300017816573	0	39	-1.0	-60.79	342.27	4.12	-56.67
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017816574	0	28	-1.0	-47.68	295.16	4.29	-43.39
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017816575	0	28	-1.0	-45.36	299.59	4.16	-41.20
COC1=CC(C)=CC(C)=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816576	0	38	-1.0	-49.66	322.84	4.66	-45.00
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1C#N	REAL300017816577	0	32	-1.0	-47.38	303.44	3.98	-43.40
COC(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1F	REAL300017816578	0	34	-1.0	-49.89	322.78	3.78	-46.11
COC1=CC=C(Cl)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816579	0	32	-1.0	-47.40	300.71	3.44	-43.96
COC1=CC=C(C)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816580	0	35	-1.0	-48.77	307.65	3.29	-45.48
N#CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1Br	REAL300017816581	0	29	-1.0	-47.30	303.96	3.99	-43.31
COC1=CC(C)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1Cl	REAL300017816582	0	35	-1.0	-48.60	324.14	3.86	-44.74
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)NCCC(F)C(=O)[O-])S1	REAL300017816583	0	34	-1.0	-46.57	337.78	3.73	-42.84
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])S1	REAL300017816583	1	33	-2.0	-96.19	339.41	3.54	-92.65
CC(=O)NC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1F	REAL300017816584	0	35	-1.0	-50.69	324.77	2.12	-48.57
COC1=CC(Cl)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1OC	REAL300017816585	0	36	-1.0	-48.40	323.80	2.36	-46.04
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017816586	0	32	-1.0	-48.69	308.94	2.74	-45.95
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017816587	0	31	-1.0	-46.64	307.79	4.15	-42.49
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C	REAL300017816588	0	39	-1.0	-52.50	355.33	0.05	-52.45
CCOC(=O)C1=CC2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C2S1	REAL300017816589	0	40	-1.0	-49.97	378.09	6.14	-43.83
N#CCC1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816590	0	32	-1.0	-53.94	306.11	4.26	-49.68
COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(Br)=C1	REAL300017816591	0	32	-1.0	-47.69	309.79	3.14	-44.55
CS(=O)(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=N1	REAL300017816592	0	33	-1.0	-56.87	320.23	-1.30	-58.17
CC1=CC2=C(C=C1S(=O)(=O)NCCC(F)C(=O)[O-])OCO2	REAL300017816593	0	34	-1.0	-48.03	304.24	2.68	-45.35
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=CC(Br)=CC=C2OC1	REAL300017816594	0	34	-1.0	-46.86	330.43	4.24	-42.62
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816595	0	34	-1.0	-51.44	305.58	4.20	-47.24
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017816596	0	28	-1.0	-46.18	282.26	3.67	-42.51
CC1=CC(F)=CC(C)=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816597	0	34	-1.0	-45.02	295.95	4.67	-40.35
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017816598	0	28	-1.0	-45.67	296.65	4.35	-41.32
COC1=CC2=C(C=C1S(=O)(=O)NCCC(F)C(=O)[O-])OCC(=O)N2	REAL300017816599	0	38	-1.0	-51.08	335.05	0.15	-50.93
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017816600	0	29	-1.0	-51.37	281.80	1.48	-49.89
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017816601	0	28	-1.0	-49.81	282.33	3.46	-46.35
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017816601	1	27	-2.0	-106.46	287.31	3.38	-103.08
COC(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1OC	REAL300017816602	0	38	-1.0	-50.32	345.95	3.81	-46.51
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816603	0	32	-1.0	-51.99	314.71	0.38	-51.61
CCOC1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816604	0	35	-1.0	-48.81	315.23	3.32	-45.49
CC1(C)CC2=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C2O1	REAL300017816605	0	39	-1.0	-50.13	335.10	4.36	-45.77
N#CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1C(F)(F)F	REAL300017816606	0	32	-1.0	-48.94	320.53	4.28	-44.66
O=C([O-])C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C(Cl)C=C1Cl	REAL300017816607	0	30	-2.0	-91.31	306.45	4.10	-87.21
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816608	0	34	-2.0	-99.77	312.31	3.48	-96.29
O=C([O-])C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1O	REAL300017816609	0	31	-2.0	-101.97	301.13	1.71	-100.26
O=C([O-])C=CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816610	0	34	-2.0	-97.36	323.77	4.95	-92.41
O=C([O-])C1=CC=C(Br)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816611	0	30	-2.0	-96.16	308.32	4.41	-91.75
O=C([O-])CCC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816612	0	36	-2.0	-94.39	335.88	5.25	-89.14
O=C([O-])C1=CC=C(F)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816613	0	30	-2.0	-94.26	290.13	3.41	-90.85
O=C([O-])CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816614	0	33	-2.0	-95.23	314.08	4.44	-90.79
COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(=O)[O-]	REAL300017816615	0	34	-2.0	-109.53	319.21	3.72	-105.81
O=C([O-])COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816616	0	34	-2.0	-95.41	323.42	3.94	-91.47
O=C([O-])COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1F	REAL300017816617	0	34	-2.0	-97.40	329.22	4.00	-93.40
O=C([O-])C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(F)=C1	REAL300017816618	0	30	-2.0	-93.33	290.10	3.42	-89.91
O=C([O-])C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1Cl	REAL300017816619	0	30	-2.0	-94.79	304.41	4.05	-90.74
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816620	0	33	-2.0	-107.48	310.12	4.04	-103.44
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816621	0	38	-2.0	-95.50	356.07	5.07	-90.43
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816622	0	30	-2.0	-89.47	296.41	3.47	-86.00
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])=C1	REAL300017816622	1	29	-3.0	-162.12	301.84	3.40	-158.72
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017816623	0	36	-2.0	-102.65	329.41	4.85	-97.80
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816624	0	32	-2.0	-93.57	320.51	4.33	-89.24
COC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017816625	0	34	-2.0	-97.60	321.15	3.77	-93.83
O=C([O-])C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1Br	REAL300017816626	0	30	-2.0	-93.99	308.15	4.15	-89.84
CC1=C(Br)C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(=O)[O-]	REAL300017816627	0	33	-2.0	-98.84	329.76	4.81	-94.03
CC1=C(Br)C=C(C(=O)[O-])C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816628	0	33	-2.0	-98.03	324.50	5.07	-92.96
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017816629	0	33	-2.0	-102.09	316.77	4.30	-97.79
CC1=CC(F)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(=O)[O-]	REAL300017816630	0	33	-2.0	-94.03	306.61	3.95	-90.08
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1Cl	REAL300017816631	0	33	-2.0	-94.66	312.21	4.29	-90.37
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017816632	0	33	-2.0	-99.10	323.16	4.61	-94.49
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816633	0	33	-2.0	-92.69	318.16	4.94	-87.75
COC1=CC(Cl)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(=O)[O-]	REAL300017816634	0	34	-2.0	-99.18	321.22	3.78	-95.40
O=C([O-])C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(OC(F)(F)F)=C1	REAL300017816635	0	34	-2.0	-93.20	329.22	3.99	-89.21
O=C([O-])C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C([N+](=O)[O-])=C1	REAL300017816636	0	32	-2.0	-92.08	309.35	5.16	-86.92
O=C([O-])C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])S1	REAL300017816637	0	27	-2.0	-95.69	284.17	2.78	-92.91
O=C([O-])CC1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816638	0	33	-2.0	-98.13	314.09	4.43	-93.70
O=C([O-])C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017816639	0	32	-2.0	-106.96	318.49	4.75	-102.21
CC1=CC(C)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C)=C1CC(=O)[O-]	REAL300017816640	0	42	-2.0	-103.48	349.32	6.17	-97.31
O=C([O-])C1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1[N+](=O)[O-]	REAL300017816641	0	32	-2.0	-107.67	315.78	5.45	-102.22
CC(C)(C)C1=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C(C(=O)[O-])S1	REAL300017816642	0	39	-2.0	-101.78	341.84	5.45	-96.33
CC1=C(Cl)C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(=O)[O-]	REAL300017816643	0	33	-2.0	-98.72	325.66	4.72	-94.00
CC1=C(F)C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(=O)[O-]	REAL300017816644	0	33	-2.0	-97.66	317.26	4.34	-93.32
O=C([O-])C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC2=CC=CC=C21	REAL300017816645	0	36	-2.0	-110.14	332.96	5.78	-104.36
N#CC1=C(Cl)C=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816646	0	29	-1.0	-54.27	284.42	3.25	-51.02
CC1=CC=C(C#N)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816647	0	32	-1.0	-49.00	298.95	4.38	-44.62
COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(=O)N(C)C	REAL300017816648	0	42	-1.0	-52.71	362.57	3.33	-49.38
CC1CC2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC(Cl)=C2O1	REAL300017816649	0	36	-1.0	-47.55	337.24	4.20	-43.35
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017816650	0	33	-1.0	-47.00	308.09	4.27	-42.73
CCOC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017816651	0	42	-1.0	-47.30	378.78	5.70	-41.60
CC1=CC=C(Br)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816652	0	31	-1.0	-47.25	301.34	4.49	-42.76
COC(=O)C1=COC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816653	0	31	-1.0	-51.19	303.34	1.83	-49.36
COC(=O)C1=COC(S(=O)(=O)[N-]CCC(F)C(=O)[O-])=C1	REAL300017816653	1	30	-2.0	-103.41	301.09	1.45	-101.96
COC1=CC=CC=C1N1C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=N1	REAL300017816654	0	39	-1.0	-53.57	351.60	3.85	-49.72
O=C([O-])C(F)CCNS(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017816655	0	30	-1.0	-49.08	295.86	2.58	-46.50
CC(=O)N(C)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816656	0	38	-1.0	-54.34	342.12	3.75	-50.59
CC(=O)NC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1C	REAL300017816657	0	38	-1.0	-56.28	338.46	2.90	-53.38
O=C([O-])C(F)CCNS(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017816658	0	33	-1.0	-55.11	310.97	3.16	-51.95
O=C([O-])C(F)CCNS(=O)(=O)C1=C2NC(=O)COC2=CC=C1	REAL300017816659	0	34	-1.0	-51.73	310.49	0.67	-51.06
CN1CCCC2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C21	REAL300017816660	0	40	-1.0	-48.83	337.67	3.65	-45.18
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017816661	0	30	-1.0	-47.85	298.60	2.33	-45.52
CC1=CC=C(Cl)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816662	0	31	-1.0	-47.84	286.53	3.82	-44.02
COC1=CC=CC(OC)=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816663	0	36	-1.0	-52.03	317.85	3.61	-48.42
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CN=C1Cl	REAL300017816664	0	30	-1.0	-46.85	294.11	2.31	-44.54
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017816665	0	34	-1.0	-51.09	315.25	2.15	-48.94
O=C([O-])C(F)CCNS(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017816666	0	27	-1.0	-48.28	284.64	2.84	-45.44
CC(C)(C)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])S1	REAL300017816667	0	37	-1.0	-46.67	336.45	4.74	-41.93
CC1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1C#N	REAL300017816668	0	32	-1.0	-54.36	288.15	3.35	-51.01
COC1=CC(OC)=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816669	0	36	-1.0	-49.92	322.44	1.70	-48.22
N#CC1=CC=C(Cl)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816670	0	29	-1.0	-47.92	285.90	3.54	-44.38
CN1C=NC2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C21	REAL300017816671	0	34	-1.0	-53.64	311.73	4.44	-49.20
CC1=C(S(=O)(=O)NCCC(F)C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017816672	0	36	-1.0	-54.43	311.87	4.62	-49.81
CCC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1CC	REAL300017816673	0	40	-1.0	-46.72	340.93	5.66	-41.06
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816674	0	36	-1.0	-45.48	314.38	5.11	-40.37
CC1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1Cl	REAL300017816675	0	31	-1.0	-49.11	283.86	3.75	-45.36
COC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C(C)O1	REAL300017816676	0	34	-1.0	-50.13	322.24	2.62	-47.51
NC1=NC=C(Cl)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816677	0	29	-1.0	-45.99	285.66	0.96	-45.03
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017816678	0	34	-1.0	-50.56	292.82	4.21	-46.35
COC(=O)C1=NSC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816679	0	30	-1.0	-51.12	296.26	1.95	-49.17
COC(=O)C1=NSC=C1S(=O)(=O)[N-]CCC(F)C(=O)[O-]	REAL300017816679	1	29	-2.0	-109.85	294.87	1.57	-108.28
COC(=O)C1=C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])SC=N1	REAL300017816680	0	29	-2.0	-108.87	301.39	0.46	-108.41
COC(=O)C1=C(S(=O)(=O)NCCC(F)C(=O)[O-])SC=N1	REAL300017816680	1	30	-1.0	-52.77	296.42	1.32	-51.45
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC(C)=C1F	REAL300017816681	0	34	-1.0	-46.29	310.89	4.44	-41.85
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017816682	0	36	-1.0	-56.03	323.46	1.55	-54.48
O=C([O-])C(F)CCNS(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017816683	0	39	-1.0	-48.01	327.91	1.16	-46.85
COC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CN1C	REAL300017816684	0	35	-1.0	-52.65	324.64	3.19	-49.46
CC(C)C(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816685	0	39	-1.0	-48.80	346.48	4.94	-43.86
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017816686	0	31	-1.0	-48.99	309.66	4.36	-44.63
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017816687	0	31	-1.0	-51.56	309.81	4.37	-47.19
O=C([O-])C(F)CCNS(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017816688	0	28	-1.0	-49.87	278.16	3.83	-46.04
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017816688	1	27	-2.0	-109.34	277.27	3.51	-105.83
COC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CN=C1Cl	REAL300017816689	0	31	-1.0	-46.86	304.70	1.06	-45.80
N#CC1=CC=C(F)C(CS(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816690	0	32	-1.0	-51.95	313.38	4.22	-47.73
COC(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=N1	REAL300017816691	0	33	-1.0	-49.16	314.60	1.92	-47.24
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017816692	0	26	-2.0	-102.14	280.19	2.15	-99.99
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017816692	1	27	-1.0	-47.47	281.49	2.48	-44.99
COCC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816693	0	35	-1.0	-47.67	318.93	2.83	-44.84
COC1=CC(C#N)=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816694	0	33	-1.0	-49.10	304.71	3.31	-45.79
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816695	0	34	-1.0	-48.11	335.37	4.26	-43.85
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017816696	0	31	-1.0	-48.78	296.80	0.65	-48.13
CCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=N1	REAL300017816697	0	34	-1.0	-47.31	312.90	0.72	-46.59
CS(=O)(=O)CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816698	0	37	-1.0	-58.73	348.49	1.30	-57.43
CC(=O)NC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1F	REAL300017816699	0	35	-1.0	-52.87	325.47	2.10	-50.77
CC(=O)N1CCCC2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C21	REAL300017816700	0	42	-1.0	-59.42	356.83	4.74	-54.68
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017816701	0	31	-1.0	-49.43	283.80	1.65	-47.78
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816702	0	34	-1.0	-46.06	317.30	4.99	-41.07
CCN(CC)S(=O)(=O)C1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816703	0	45	-1.0	-52.12	400.65	2.82	-49.30
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816704	0	38	-1.0	-55.34	345.08	0.45	-54.89
CC(=O)N1CCC2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C2CC1	REAL300017816705	0	45	-1.0	-55.57	376.62	5.07	-50.50
COC(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(F)(F)F	REAL300017816706	0	37	-1.0	-49.73	348.41	4.56	-45.17
CC(C)C1=CC=C(Cl)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816707	0	37	-1.0	-47.10	325.34	5.07	-42.03
O=C([O-])C(F)CCNS(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017816708	0	31	-1.0	-47.57	289.84	3.98	-43.59
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017816709	0	31	-1.0	-46.55	305.10	5.19	-41.36
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017816709	1	30	-2.0	-102.78	303.81	4.88	-97.90
COCCNC(=O)C1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816710	0	42	-1.0	-55.60	375.00	1.29	-54.31
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816711	0	41	-1.0	-51.32	360.50	4.49	-46.83
CCOC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1C	REAL300017816712	0	40	-1.0	-47.96	356.57	5.21	-42.75
CCOC(=O)CC1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816713	0	40	-1.0	-52.71	362.27	5.46	-47.25
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1OC	REAL300017816714	0	39	-1.0	-51.47	359.33	2.88	-48.59
CCOC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C(F)C=C1C	REAL300017816715	0	40	-1.0	-47.95	354.34	4.97	-42.98
O=C([O-])C(F)CCNS(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017816716	0	34	-1.0	-48.57	325.85	5.11	-43.46
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816717	0	37	-1.0	-49.54	338.72	4.43	-45.11
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017816718	0	38	-1.0	-49.04	337.66	6.51	-42.53
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816719	0	42	-1.0	-51.58	382.59	0.89	-50.69
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC=CC=C1Br	REAL300017816720	0	31	-1.0	-50.15	304.00	4.37	-45.78
CCOC(=O)C(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CN1C	REAL300017816721	0	40	-1.0	-51.17	365.48	4.29	-46.88
O=C([O-])C(F)CCNS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017816722	0	32	-1.0	-49.86	311.62	3.97	-45.89
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017816722	1	31	-2.0	-110.23	308.95	3.60	-106.63
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017816723	0	31	-1.0	-47.82	295.64	3.96	-43.86
CC1=NC(Cl)=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816724	0	30	-1.0	-46.60	291.14	2.49	-44.11
CC1=NC(S(=O)(=O)NCCC(F)C(=O)[O-])=C(Br)N1C	REAL300017816725	0	31	-1.0	-51.92	303.85	2.67	-49.25
CC1=NC(S(=O)(=O)[N-]CCC(F)C(=O)[O-])=C(Br)N1C	REAL300017816725	1	30	-2.0	-112.90	301.82	2.16	-110.74
O=C([O-])C(F)CCNS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017816726	0	29	-1.0	-46.99	286.84	1.95	-45.04
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816727	0	41	-1.0	-56.21	356.01	3.94	-52.27
COC(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(F)=C1	REAL300017816728	0	34	-1.0	-50.37	316.43	3.51	-46.86
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816729	0	39	-1.0	-51.80	354.12	2.44	-49.36
CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(=O)OC(C)C	REAL300017816730	0	43	-1.0	-48.46	376.80	5.92	-42.54
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816731	0	40	-1.0	-53.60	367.53	2.32	-51.28
COC(=O)C1(CS(=O)(=O)NCCC(F)C(=O)[O-])CCCC1	REAL300017816732	0	40	-1.0	-54.37	337.43	4.25	-50.12
COCC1=CC(Cl)=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816733	0	35	-1.0	-47.10	335.25	3.32	-43.78
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1C(F)(F)F	REAL300017816734	0	34	-1.0	-45.53	318.30	4.61	-40.92
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017816735	0	39	-1.0	-47.46	369.25	6.46	-41.00
COC(=O)CC1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816736	0	37	-1.0	-52.78	340.82	4.54	-48.24
O=C([O-])C(F)CCNS(=O)(=O)CCC1=CC=CC=C1Br	REAL300017816737	0	34	-1.0	-50.27	324.90	5.03	-45.24
COC(=O)C1(CS(=O)(=O)NCCC(F)C(=O)[O-])CCC1	REAL300017816738	0	37	-1.0	-52.27	322.83	3.49	-48.78
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017816739	0	28	-1.0	-46.38	296.02	3.29	-43.09
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816740	0	41	-1.0	-51.28	373.30	3.46	-47.82
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816741	0	44	-1.0	-50.80	395.57	4.39	-46.41
COC(=O)C1(CS(=O)(=O)NCCC(F)C(=O)[O-])CCCCC1	REAL300017816742	0	43	-1.0	-51.65	349.64	4.58	-47.07
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816743	0	36	-1.0	-50.77	334.34	4.10	-46.67
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])=N1	REAL300017816744	0	29	-2.0	-117.32	289.56	1.62	-115.70
CN1C=C([N+](=O)[O-])C(S(=O)(=O)NCCC(F)C(=O)[O-])=N1	REAL300017816744	1	30	-1.0	-54.05	290.96	2.10	-51.95
O=C([O-])C(F)CCNS(=O)(=O)C1=CNC2=CC=CC=C12	REAL300017816745	0	32	-1.0	-51.21	290.02	2.73	-48.48
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C2	REAL300017816746	0	41	-1.0	-51.67	363.68	6.93	-44.74
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017816747	0	31	-1.0	-49.88	318.75	4.82	-45.06
O=C([O-])C(F)CCNS(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017816748	0	31	-1.0	-50.64	309.63	4.41	-46.23
COC1=CC=C(Br)C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])=C1F	REAL300017816749	0	31	-2.0	-110.50	310.58	2.96	-107.54
COC1=CC=C(Br)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1F	REAL300017816749	1	32	-1.0	-51.69	312.41	3.32	-48.37
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816750	0	38	-1.0	-50.91	338.43	5.40	-45.51
O=C([O-])C(F)CCNS(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017816751	0	32	-1.0	-48.18	309.60	4.70	-43.48
O=C([O-])C(F)CCNS(=O)(=O)CCCC1=CC=CC=C1	REAL300017816752	0	37	-1.0	-51.23	330.61	5.38	-45.85
O=C([O-])C1=CC(S(=O)(=O)[N-]CCC(F)C(=O)[O-])=C(F)C(F)=C1F	REAL300017816753	0	29	-3.0	-158.91	306.22	3.42	-155.49
O=C([O-])C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C(F)C(F)=C1F	REAL300017816753	1	30	-2.0	-89.91	301.26	3.50	-86.41
CC1=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C(C(N)=O)O1	REAL300017816754	0	32	-1.0	-52.40	303.92	-1.34	-53.74
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1OC	REAL300017816755	0	41	-2.0	-97.75	371.86	4.25	-93.50
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816756	0	34	-2.0	-95.03	312.34	3.48	-91.55
O=C([O-])C1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1F	REAL300017816757	0	30	-2.0	-107.55	288.66	3.38	-104.17
CCCC1=CC=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816758	0	37	-1.0	-47.71	316.15	5.64	-42.07
O=C([O-])C(F)CCNS(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017816759	0	37	-1.0	-52.21	325.58	3.81	-48.40
O=C([O-])C(F)CCNS(=O)(=O)C1=CSC=C1C(F)F	REAL300017816760	0	28	-1.0	-47.06	277.83	3.29	-43.77
O=C([O-])C(F)CCNS(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017816761	0	34	-1.0	-49.15	315.53	4.67	-44.48
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816762	0	44	-1.0	-49.28	379.42	5.90	-43.38
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017816763	0	33	-1.0	-51.73	299.62	3.64	-48.09
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C21	REAL300017816764	0	48	-1.0	-54.87	390.42	5.56	-49.31
COC(=O)C1=CN(C)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816765	0	35	-1.0	-54.08	318.67	3.06	-51.02
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C21	REAL300017816766	0	42	-1.0	-49.11	359.01	3.17	-45.94
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017816767	0	43	-1.0	-59.80	374.14	5.75	-54.05
CCC(=O)N1CCC2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C21	REAL300017816768	0	42	-1.0	-60.84	364.68	5.03	-55.81
CSC1=CC=C(OC2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C2)C=C1	REAL300017816769	0	43	-1.0	-48.14	392.72	6.96	-41.18
O=C([O-])C(F)CCNS(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017816770	0	35	-1.0	-49.34	313.35	2.77	-46.57
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=NN1C1CCC1	REAL300017816771	0	35	-1.0	-47.06	306.24	2.69	-44.37
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017816772	0	38	-1.0	-46.43	323.34	3.44	-42.99
O=C([O-])C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017816773	0	32	-3.0	-167.70	320.74	4.22	-163.48
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816774	0	34	-2.0	-101.00	320.55	2.78	-98.22
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816775	0	30	-3.0	-166.84	290.31	2.27	-164.57
O=C([O-])C1=CC=C(O)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816775	1	31	-2.0	-100.16	301.67	1.40	-98.76
O=C([O-])C1=CC=NC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816776	0	29	-2.0	-94.65	285.37	1.98	-92.67
CC1=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C(=O)[O-])=NN1	REAL300017816777	0	30	-2.0	-111.19	283.31	1.48	-109.71
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816778	0	33	-2.0	-104.49	311.56	4.60	-99.89
O=C([O-])C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C(Cl)O1	REAL300017816779	0	27	-2.0	-91.71	283.39	2.25	-89.46
O=C([O-])C1=CC(S(=O)(=O)[N-]CCC(F)C(=O)[O-])=C(Cl)O1	REAL300017816779	1	26	-3.0	-160.45	290.23	2.26	-158.19
O=C([O-])C(F)CCNS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017816780	0	34	-1.0	-48.07	330.30	4.00	-44.07
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017816781	0	34	-1.0	-49.66	314.59	0.32	-49.34
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(Br)C=CO1	REAL300017816782	0	24	-2.0	-102.15	262.98	1.39	-100.76
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Br)C=CO1	REAL300017816782	1	25	-1.0	-48.15	263.36	1.75	-46.40
O=C([O-])C(F)CCNS(=O)(=O)C1=CN=C2CCCCN12	REAL300017816783	0	35	-1.0	-48.43	304.41	3.05	-45.38
COC1=C(F)C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1F	REAL300017816784	0	32	-1.0	-46.48	309.33	2.64	-43.84
COC1=CC(F)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1F	REAL300017816785	0	32	-1.0	-47.75	297.41	2.22	-45.53
COC1=CC(F)=C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])C=C1F	REAL300017816785	1	31	-2.0	-102.28	302.82	2.15	-100.13
CCCCCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(C)C	REAL300017816786	0	53	-1.0	-46.76	437.92	7.71	-39.05
COC1=CC(C(C)C)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C	REAL300017816787	0	44	-1.0	-47.16	367.36	5.22	-41.94
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816788	0	38	-1.0	-47.37	328.11	4.45	-42.92
CCOCCOC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C(C)C	REAL300017816789	0	51	-1.0	-49.30	429.31	5.57	-43.73
CC1CC2=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C2O1	REAL300017816790	0	36	-1.0	-50.97	308.76	3.52	-47.45
CC(C)(C)C1=NC=C(S(=O)(=O)NCCC(F)C(=O)[O-])S1	REAL300017816791	0	36	-1.0	-46.31	332.53	2.76	-43.55
N#CC1(C2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C2)CC1	REAL300017816792	0	36	-1.0	-51.50	331.70	5.30	-46.20
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-]CCC(F)C(=O)[O-]	REAL300017816793	0	31	-2.0	-107.55	298.05	3.39	-104.16
COC1=C(F)C=CC(F)=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816793	1	32	-1.0	-49.04	301.99	3.73	-45.31
CC1=C(Br)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C(C)S1	REAL300017816794	0	31	-1.0	-46.69	308.54	4.49	-42.20
CC1=CC(Cl)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(Br)=C1	REAL300017816795	0	31	-1.0	-46.57	309.57	5.09	-41.48
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C21	REAL300017816796	0	45	-1.0	-58.02	373.37	5.17	-52.85
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017816797	0	34	-1.0	-49.76	317.13	3.72	-46.04
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C21	REAL300017816798	0	42	-1.0	-59.92	363.44	4.73	-55.19
O=C([O-])C(F)CCNS(=O)(=O)C1=CSC=C1Cl	REAL300017816799	0	25	-1.0	-46.78	258.60	2.10	-44.68
CN1N=C(Br)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816800	0	28	-1.0	-45.86	285.83	1.22	-44.64
O=C([O-])C(F)CCNS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017816801	0	30	-1.0	-45.73	298.00	2.29	-43.44
CC1=NN2C=CC=NC2=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816802	0	33	-1.0	-55.82	304.14	2.70	-53.12
O=C([O-])C(F)CCNS(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017816803	0	32	-1.0	-49.94	311.84	3.35	-46.59
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=NON=C2C=C1	REAL300017816804	0	29	-1.0	-47.08	278.34	1.87	-45.21
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017816805	0	31	-1.0	-48.59	302.31	4.52	-44.07
O=C([O-])C(F)CCNS(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017816806	0	32	-1.0	-49.35	311.36	3.33	-46.02
O=C([O-])C(F)CCNS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017816807	0	31	-1.0	-56.57	308.76	2.80	-53.77
CN1N=C(C2CC2)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816808	0	35	-1.0	-46.86	314.79	2.87	-43.99
CC1=CC(C)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C)=C1F	REAL300017816809	0	37	-1.0	-46.51	311.59	5.11	-41.40
COC1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1OC	REAL300017816810	0	36	-1.0	-49.80	311.11	2.89	-46.91
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017816811	0	37	-1.0	-56.39	332.20	0.32	-56.07
N#CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1Br	REAL300017816812	0	29	-1.0	-48.16	303.98	3.99	-44.17
O=C([O-])C(F)CCNS(=O)(=O)C1=COC2=CC=CC=C12	REAL300017816813	0	31	-1.0	-48.82	286.81	3.05	-45.77
COC1=CC=C(F)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1OC	REAL300017816814	0	36	-1.0	-50.67	323.29	3.41	-47.26
COC1=CC=C(F)C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])=C1OC	REAL300017816814	1	35	-2.0	-112.92	321.05	3.06	-109.86
COC(=O)C1=C(Br)OC(S(=O)(=O)[N-]CCC(F)C(=O)[O-])=C1	REAL300017816815	0	30	-2.0	-95.96	320.26	2.10	-93.86
COC(=O)C1=C(Br)OC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816815	1	31	-1.0	-47.33	322.09	2.47	-44.86
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(I)S1	REAL300017816816	0	25	-1.0	-46.00	283.61	3.29	-42.71
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC=C(I)S1	REAL300017816816	1	24	-2.0	-98.30	281.77	2.91	-95.39
CN1C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C2CCCC2)=N1	REAL300017816817	0	41	-1.0	-49.59	336.57	3.32	-46.27
N#CC1=C(S(=O)(=O)NCCC(F)C(=O)[O-])C2=CC=CC=C2S1	REAL300017816818	0	32	-1.0	-49.17	314.72	5.02	-44.15
O=C([O-])C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1OC(F)(F)F	REAL300017816819	0	34	-2.0	-101.58	336.11	4.21	-97.37
CN1C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C2CC2)=N1	REAL300017816820	0	35	-1.0	-49.39	305.83	2.42	-46.97
O=C([O-])C(F)CCNC(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017816821	0	30	-1.0	-46.55	296.93	6.72	-39.83
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017816822	0	32	-1.0	-49.36	302.71	2.67	-46.69
O=C([O-])C(F)CCNS(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017816823	0	32	-1.0	-53.03	311.77	3.36	-49.67
O=C([O-])C(F)CCNS(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017816824	0	31	-1.0	-51.41	293.29	2.32	-49.09
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017816824	1	30	-2.0	-111.73	290.65	1.93	-109.80
CN1N=NC2=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=CC=C21	REAL300017816825	0	33	-1.0	-59.08	302.20	1.52	-57.56
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017816826	0	28	-2.0	-89.73	295.14	2.76	-86.97
CC1=CC(C)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1Br	REAL300017816827	0	34	-1.0	-47.47	318.09	5.18	-42.29
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017816828	0	34	-1.0	-46.81	331.67	4.23	-42.58
O=C([O-])C(F)CCNS(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017816829	0	31	-1.0	-48.29	286.44	2.99	-45.30
CN1C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C2CCC2)=N1	REAL300017816830	0	38	-1.0	-49.61	319.61	2.83	-46.78
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816831	0	46	-1.0	-47.67	377.61	7.10	-40.57
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017816832	0	34	-1.0	-47.29	335.08	4.98	-42.31
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Cl)SC=C1	REAL300017816833	0	25	-1.0	-46.78	259.22	2.22	-44.56
O=C([O-])C(F)CCNS(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017816834	0	38	-1.0	-49.61	337.43	3.73	-45.88
O=C([O-])C(F)CCNS(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017816835	0	32	-1.0	-47.41	295.44	4.08	-43.33
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017816836	0	39	-1.0	-47.60	353.54	5.91	-41.69
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816837	0	41	-1.0	-53.40	353.66	1.50	-51.90
COC1=C(S(=O)(=O)NCCC(F)C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017816838	0	37	-1.0	-58.39	329.29	4.31	-54.08
CCCC1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816839	0	37	-1.0	-47.47	328.25	5.31	-42.16
COC(=O)C1=NN(C)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816840	0	34	-1.0	-49.65	319.74	1.43	-48.22
N#CC1=CC=C(F)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816841	0	29	-1.0	-49.92	275.44	2.91	-47.01
CN1N=C2CCCC2=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816842	0	35	-1.0	-47.66	308.56	2.65	-45.01
O=C([O-])C(F)CCNS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017816843	0	32	-1.0	-47.32	319.91	4.44	-42.88
COC(=O)C1=CC2=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C2C=C1	REAL300017816844	0	40	-1.0	-49.95	364.54	6.01	-43.94
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(C(F)(F)CC(F)(F)F)=C1	REAL300017816845	0	37	-1.0	-50.21	352.48	5.69	-44.52
CC(C)(C)N1N=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816846	0	37	-1.0	-46.96	312.11	2.76	-44.20
CC(C)(C)N1C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=N1	REAL300017816847	0	37	-1.0	-49.13	327.95	2.80	-46.33
O=C([O-])C(F)CCNS(=O)(=O)C1=CNN=C1C1CCC1	REAL300017816848	0	35	-1.0	-48.67	313.32	2.15	-46.52
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CN=C1C(F)(F)F	REAL300017816849	0	33	-1.0	-46.94	314.78	2.91	-44.03
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017816850	0	31	-1.0	-45.14	308.60	4.16	-40.98
O=C([O-])C(F)CCNS(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017816851	0	28	-1.0	-47.31	284.78	3.62	-43.69
O=C([O-])C(F)CCNS(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017816852	0	28	-1.0	-45.84	295.21	3.19	-42.65
O=C([O-])C(F)CCNS(=O)(=O)N1CCC(F)(F)CC1	REAL300017816853	0	33	-1.0	-46.03	291.42	2.27	-43.76
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017816854	0	31	-1.0	-46.06	315.36	4.51	-41.55
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017816855	0	31	-1.0	-52.40	283.43	4.56	-47.84
CCCC(=O)C1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816856	0	39	-1.0	-53.71	348.45	5.13	-48.58
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017816857	0	39	-1.0	-47.49	332.14	6.16	-41.33
CC1(C)OC(=O)C2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C21	REAL300017816858	0	38	-1.0	-53.81	343.69	4.78	-49.03
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017816859	0	34	-1.0	-47.03	325.87	4.13	-42.90
O=C([O-])C(F)CCNS(=O)(=O)N1CC2=CC=CC=C2C1	REAL300017816860	0	34	-1.0	-46.91	305.90	3.53	-43.38
N#CC1=CC=C(OC(F)F)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816861	0	33	-1.0	-48.41	314.48	3.60	-44.81
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816862	0	38	-1.0	-46.82	360.06	3.87	-42.95
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017816863	0	37	-1.0	-57.37	337.98	3.07	-54.30
O=C([O-])C(F)CCNS(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017816864	0	28	-1.0	-47.50	283.14	3.49	-44.01
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(C2CC2)=C1	REAL300017816865	0	35	-1.0	-47.60	313.06	5.20	-42.40
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017816866	0	31	-1.0	-46.77	294.77	4.73	-42.04
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017816866	1	30	-2.0	-102.46	293.89	4.43	-98.03
COC(=O)C1=C(C)SC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816867	0	34	-1.0	-47.19	329.62	3.45	-43.74
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017816868	0	35	-1.0	-48.75	310.94	4.96	-43.79
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=C(Br)C=NC=C2S1	REAL300017816869	0	30	-1.0	-46.30	317.84	3.31	-42.99
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017816870	0	38	-1.0	-46.86	329.94	3.53	-43.33
CCC(C)N1N=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816871	0	37	-1.0	-46.77	323.81	2.99	-43.78
CNC(=O)NC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816872	0	37	-1.0	-53.38	335.06	0.61	-52.77
CS(=O)(=O)C1=CSC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816873	0	31	-1.0	-54.54	317.80	-0.40	-54.94
CN(C1CCCCCC1)S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816874	0	42	-1.0	-46.75	334.51	4.09	-42.66
COC1=CC(F)=C(F)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816875	0	32	-1.0	-46.67	297.09	3.05	-43.62
CN1C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C2CCOCC2)=N1	REAL300017816876	0	42	-1.0	-49.91	361.94	2.22	-47.69
CC(F)(F)C1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816877	0	34	-1.0	-48.38	317.08	4.63	-43.75
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017816878	0	32	-1.0	-49.40	302.71	2.67	-46.73
O=C([O-])C(F)CCNS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017816879	0	43	-1.0	-46.64	359.38	5.76	-40.88
CC1=CC(C)=C(S(=O)(=O)NCCC(F)C(=O)[O-])C2=NC=CC=C12	REAL300017816880	0	39	-1.0	-54.76	334.91	5.44	-49.32
O=C([O-])C(F)CCNS(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017816881	0	36	-1.0	-48.07	317.07	3.07	-45.00
CCOCC1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816882	0	38	-1.0	-48.87	340.78	3.79	-45.08
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=C(Br)C=CC=C2S1	REAL300017816883	0	31	-1.0	-47.54	323.14	5.10	-42.44
O=C([O-])C1=C(F)C=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1F	REAL300017816884	0	30	-2.0	-108.37	293.23	3.41	-104.96
O=C([O-])C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC(F)=C1F	REAL300017816885	0	30	-2.0	-98.47	303.14	3.75	-94.72
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816886	0	38	-1.0	-48.73	343.14	4.28	-44.45
O=C([O-])C(F)CCNS(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017816887	0	41	-1.0	-48.62	349.84	4.04	-44.58
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017816888	0	39	-1.0	-47.40	352.15	5.94	-41.46
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC(C)=C1Br	REAL300017816889	0	34	-1.0	-46.22	321.56	4.84	-41.38
CCN1N=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1Cl	REAL300017816890	0	31	-1.0	-46.18	296.93	1.66	-44.52
CCN1N=CC(S(=O)(=O)[N-]CCC(F)C(=O)[O-])=C1Cl	REAL300017816890	1	30	-2.0	-100.36	302.91	1.64	-98.72
O=C([O-])C(F)CCNS(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017816891	0	32	-1.0	-48.11	313.62	4.79	-43.32
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)NCCC(F)C(=O)[O-])=C2	REAL300017816892	0	34	-1.0	-47.78	348.55	4.31	-43.47
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017816893	0	27	-2.0	-102.87	291.43	3.63	-99.24
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017816894	0	30	-1.0	-49.77	297.32	2.04	-47.73
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017816894	1	29	-2.0	-98.61	302.63	1.99	-96.62
O=C([O-])C(F)CCNS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017816895	0	33	-1.0	-52.94	320.32	4.29	-48.65
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017816896	0	33	-1.0	-52.57	316.60	4.09	-48.48
CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C2=CC=CC=C12	REAL300017816897	0	37	-1.0	-50.21	322.19	5.98	-44.23
COC1=CC=C(Br)C(F)=C1S(=O)(=O)[N-]CCC(F)C(=O)[O-]	REAL300017816898	0	31	-2.0	-111.86	313.07	3.72	-108.14
COC1=CC=C(Br)C(F)=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816898	1	32	-1.0	-51.80	315.31	4.10	-47.70
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017816899	0	35	-1.0	-49.91	321.81	3.47	-46.44
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C21	REAL300017816900	0	42	-1.0	-49.78	368.45	4.61	-45.17
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017816901	0	28	-1.0	-48.18	283.76	3.40	-44.78
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017816901	1	27	-2.0	-99.79	289.16	3.33	-96.46
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)NCCC(F)C(=O)[O-])O1	REAL300017816902	0	34	-1.0	-57.70	327.11	-0.62	-58.32
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)[N-]CCC(F)C(=O)[O-])O1	REAL300017816902	1	33	-2.0	-115.63	324.83	-1.00	-116.63
CN1C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300017816903	0	38	-1.0	-49.58	331.19	4.01	-45.57
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017816904	0	34	-1.0	-50.73	332.54	0.70	-50.03
O=C([O-])C(F)CCNS(=O)(=O)C=CC1=CC=C(F)C=C1	REAL300017816905	0	32	-1.0	-47.53	302.17	4.35	-43.18
O=C([O-])C(F)CCNS(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017816906	0	32	-1.0	-46.87	317.06	4.89	-41.98
O=C([O-])C(F)CCNS(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017816907	0	32	-1.0	-47.27	316.65	4.90	-42.37
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017816908	0	32	-1.0	-46.95	307.27	4.41	-42.54
COC(=O)C1CCCCN1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816909	0	39	-1.0	-50.83	325.46	3.75	-47.08
CC1(C)CCC(C)(C)C2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C21	REAL300017816910	0	50	-1.0	-47.44	393.04	7.27	-40.17
N#CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017816911	0	31	-1.0	-51.68	309.32	3.91	-47.77
COC1=CC=C(C=C(C)S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816912	0	39	-1.0	-47.65	337.19	3.98	-43.67
COC(=O)C=CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816913	0	38	-1.0	-49.65	350.52	5.00	-44.65
CCOC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=NN1	REAL300017816914	0	34	-1.0	-49.33	321.68	0.95	-48.38
CCOC(=O)C1=N[N-]C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816914	1	33	-2.0	-90.40	318.21	0.81	-89.59
CCOC(=O)C1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=N[N-]1	REAL300017816914	1	33	-2.0	-90.43	318.26	0.81	-89.62
COC1=CSC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1OC	REAL300017816915	0	33	-1.0	-49.41	312.64	0.96	-48.45
CC1(C)[C@@H]2CC[C@@]1(C)CN(C(=O)NCCC(F)C(=O)[O-])C2	REAL300017816916	0	45	-1.0	-46.49	331.02	7.66	-38.83
O=C([O-])C(F)CCNS(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL300017816917	0	40	-1.0	-46.82	324.32	3.54	-43.28
CN(CCC1=CC=CC=C1)S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816918	0	39	-1.0	-48.38	343.73	4.98	-43.40
O=C([O-])C(F)CCNC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1	REAL300017816919	0	39	-1.0	-47.65	339.67	9.81	-37.84
O=C([O-])C(F)CCNC(=O)N1CCC(CC2=CC=CC=C2)CC1	REAL300017816920	0	45	-1.0	-46.97	359.96	9.20	-37.77
CC(C)(C)OC(=O)N1CCN(C(=O)NCCC(F)C(=O)[O-])CC1	REAL300017816921	0	46	-1.0	-47.82	364.56	5.76	-42.06
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)NCCC(F)C(=O)[O-]	REAL300017816922	0	47	-1.0	-49.82	378.08	6.26	-43.56
COC1=C(Br)C=CC(F)=C1S(=O)(=O)[N-]CCC(F)C(=O)[O-]	REAL300017816923	0	31	-2.0	-106.79	312.26	3.96	-102.83
COC1=C(Br)C=CC(F)=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816923	1	32	-1.0	-48.17	314.50	4.27	-43.90
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017816924	0	32	-1.0	-49.27	312.16	3.89	-45.38
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017816925	0	32	-1.0	-49.35	309.35	2.74	-46.61
CN1N=C2C=CC=CC2=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816926	0	34	-1.0	-48.70	308.28	3.04	-45.66
CN1C=CC2=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C21	REAL300017816927	0	35	-1.0	-51.22	317.58	4.86	-46.36
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017816928	0	31	-1.0	-50.18	293.03	4.64	-45.54
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017816928	1	30	-2.0	-106.37	292.32	4.38	-101.99
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017816929	0	37	-1.0	-48.06	342.73	3.58	-44.48
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017816930	0	24	-2.0	-93.87	286.29	2.82	-91.05
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017816930	1	25	-1.0	-43.86	288.52	3.19	-40.67
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816931	0	41	-1.0	-50.26	354.48	5.51	-44.75
CC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC2=C1N(C)C(=O)C2(C)C	REAL300017816932	0	45	-1.0	-49.70	381.88	4.99	-44.71
O=C([O-])C(F)CCNS(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017816933	0	31	-1.0	-48.27	320.13	4.52	-43.75
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017816934	0	33	-1.0	-49.72	314.90	3.73	-45.99
COC(=O)[C@@H]1CCCN1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816935	0	36	-1.0	-50.69	317.37	2.57	-48.12
O=C([O-])C(F)CCNS(=O)(=O)C1=C(I)C=CS1	REAL300017816936	0	25	-1.0	-45.45	278.21	2.97	-42.48
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(I)C=CS1	REAL300017816936	1	24	-2.0	-100.65	280.12	2.75	-97.90
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017816937	0	39	-1.0	-50.27	353.88	6.01	-44.26
CC(F)(F)C1=CC=CC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816938	0	34	-1.0	-52.57	300.73	5.11	-47.46
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017816939	0	33	-1.0	-52.33	318.74	1.68	-50.65
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017816940	0	29	-1.0	-49.84	299.03	1.96	-47.88
CC1=CC(Cl)=NC=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816941	0	30	-1.0	-46.36	290.57	2.61	-43.75
C=C(C)COC1=CC=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816942	0	39	-1.0	-49.17	347.54	4.72	-44.45
CCN1C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C2CC2)=N1	REAL300017816943	0	38	-1.0	-49.24	327.32	3.28	-45.96
CC1=C(S(=O)(=O)NCCC(F)C(=O)[O-])C2=NSN=C2C=C1	REAL300017816944	0	32	-1.0	-53.04	301.88	2.48	-50.56
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017816945	0	34	-1.0	-47.16	326.09	5.87	-41.29
CC(=O)OC1CCN(S(=O)(=O)NCCC(F)C(=O)[O-])C1	REAL300017816946	0	36	-1.0	-49.17	323.69	2.28	-46.89
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017816947	0	38	-1.0	-47.55	354.38	7.03	-40.52
CCC1=CC(S(=O)(=O)NCCC(F)C(=O)[O-])=CC=C1Br	REAL300017816948	0	34	-1.0	-45.53	322.50	4.96	-40.57
CC1=NN(C2CCCC2)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816949	0	41	-1.0	-47.00	350.22	4.28	-42.72
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Cl)=CS1	REAL300017816950	0	25	-1.0	-44.91	272.67	2.61	-42.30
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CC(Cl)=CS1	REAL300017816950	1	24	-2.0	-98.50	270.02	2.23	-96.27
COCCC1=CC=C(OC)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816951	0	42	-1.0	-49.14	360.55	3.42	-45.72
O=C([O-])C(F)CCNS(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017816952	0	34	-1.0	-48.92	310.81	5.40	-43.52
CN1N=C2CCOCC2=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816953	0	36	-1.0	-47.79	314.51	0.77	-47.02
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC=C1C1CC1	REAL300017816954	0	35	-1.0	-48.19	306.78	5.34	-42.85
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(Br)=C2OCCOC2=C1	REAL300017816955	0	34	-1.0	-48.70	328.70	2.93	-45.77
CC(=O)OCC1CCN(S(=O)(=O)NCCC(F)C(=O)[O-])CC1	REAL300017816956	0	42	-1.0	-50.22	358.68	3.87	-46.35
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816957	0	42	-1.0	-55.44	373.17	3.40	-52.04
O=C([O-])C(F)CCNS(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017816958	0	38	-1.0	-48.62	325.69	0.86	-47.76
COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C)=N1	REAL300017816959	0	34	-1.0	-47.15	306.84	0.56	-46.59
COC1=NC=C(C)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816960	0	34	-1.0	-49.35	303.66	0.93	-48.42
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017816961	0	43	-1.0	-47.38	365.75	3.48	-43.90
COC1=NC=C(Cl)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816962	0	31	-1.0	-46.70	298.95	0.78	-45.92
COC1=NC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C	REAL300017816963	0	34	-1.0	-47.49	310.77	0.51	-46.98
CC(C)CN1C=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=N1	REAL300017816964	0	37	-1.0	-49.39	326.42	3.24	-46.15
CC1=NN(C(C)C)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816965	0	37	-1.0	-48.66	327.49	2.80	-45.86
O=C([O-])C(F)CCNS(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017816966	0	27	-1.0	-48.71	291.20	1.07	-47.64
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017816966	1	26	-2.0	-101.42	288.95	0.71	-100.71
O=C([O-])C(F)CCNS(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017816967	0	32	-1.0	-46.44	326.73	5.22	-41.22
COC(=O)C1=NC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1C	REAL300017816968	0	36	-1.0	-48.29	330.64	2.46	-45.83
N#CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816969	0	31	-1.0	-52.92	302.12	4.97	-47.95
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=NN1CC1CC1	REAL300017816970	0	35	-1.0	-47.09	312.07	3.24	-43.85
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017816971	0	35	-1.0	-48.00	318.69	4.35	-43.65
O=C([O-])C(F)CCNS(=O)(=O)N1CCC2=CC=CN=C21	REAL300017816972	0	33	-1.0	-51.66	299.00	3.47	-48.19
CC1=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=NN1C(C)C	REAL300017816973	0	37	-1.0	-49.15	327.14	2.90	-46.25
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017816974	0	35	-1.0	-47.79	323.32	5.29	-42.50
O=C([O-])C(F)CCNS(=O)(=O)C1=CN=CC(C(F)F)=C1	REAL300017816975	0	30	-1.0	-48.23	290.79	2.12	-46.11
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C1	REAL300017816976	0	42	-1.0	-47.99	372.25	6.66	-41.33
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017816977	0	35	-1.0	-49.61	324.98	5.33	-44.28
O=C([O-])C(F)CCNC(=O)N1CCC(C(F)(F)F)CC1	REAL300017816978	0	35	-1.0	-47.18	298.77	5.90	-41.28
O=C([O-])C(F)CCNS(=O)(=O)C1=CNC2=CC(Cl)=CC=C21	REAL300017816979	0	32	-1.0	-49.86	307.26	3.24	-46.62
O=C([O-])C(F)CCNC(=O)N1CC=C(Br)CC1	REAL300017816980	0	30	-1.0	-45.65	274.71	5.54	-40.11
O=C([O-])C(F)CCNS(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017816981	0	31	-1.0	-48.62	294.30	3.73	-44.89
CN(C1CCS(=O)(=O)C1)S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816982	0	36	-1.0	-55.29	321.72	-1.11	-56.40
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017816983	0	37	-2.0	-100.33	337.76	5.55	-94.78
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017816984	0	35	-1.0	-51.57	319.00	5.47	-46.10
CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(Cl)=C1Cl	REAL300017816985	0	31	-1.0	-48.82	299.49	4.21	-44.61
O=C([O-])C(F)CCNS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017816986	0	32	-1.0	-46.33	307.69	2.64	-43.69
O=C([O-])C(F)CCNS(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017816987	0	35	-1.0	-49.20	327.83	3.98	-45.22
O=C([O-])C(F)CC[N-]S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017816987	1	34	-2.0	-105.03	329.56	3.78	-101.25
COC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C(C(F)F)=C1	REAL300017816988	0	35	-1.0	-47.73	315.07	3.74	-43.99
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)NCCC(F)C(=O)[O-]	REAL300017816989	0	34	-1.0	-46.59	320.68	1.24	-45.35
CC1=CC=C(S(=O)(=O)NCCC(F)C(=O)[O-])C2=NC=CC=C12	REAL300017816990	0	36	-1.0	-53.83	313.41	4.74	-49.09
O=C([O-])C(F)CCNC(=O)N1CC(OCC2=CC=CC=C2)C1	REAL300017816991	0	40	-1.0	-48.27	347.47	6.32	-41.95
CC(C)(C)OC(=O)NC1CN(C(=O)NCCC(F)C(=O)[O-])C1	REAL300017816992	0	43	-1.0	-49.25	358.38	3.02	-46.23
CC(=O)OCC1CCN(C(=O)NCCC(F)C(=O)[O-])CC1	REAL300017816993	0	41	-1.0	-50.43	338.95	6.60	-43.83
O=C([O-])C(F)CCNS(=O)(=O)N1CC=C(Br)CC1	REAL300017816994	0	31	-1.0	-45.89	294.91	2.81	-43.08
CCC1=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017816995	0	33	-2.0	-99.64	316.27	3.56	-96.08
CC1=CC=C(OC(C)C)C(S(=O)(=O)NCCC(F)C(=O)[O-])=C1	REAL300017816996	0	41	-1.0	-48.58	343.15	5.06	-43.52
CC1=C(S(=O)(=O)NCCC(F)C(=O)[O-])C=C(Cl)S1	REAL300017816997	0	28	-1.0	-45.13	289.58	3.54	-41.59
O=C([O-])C(F)CCNS(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C12	REAL300017816998	0	35	-1.0	-50.65	329.09	3.73	-46.92
O=C([O-])C(F)CCNS(=O)(=O)C1=C2CCCCN2N=C1	REAL300017816999	0	35	-1.0	-50.04	307.59	2.45	-47.59
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(CC)C(C(=O)[O-])=C1	REAL300017817000	0	40	-2.0	-104.92	345.95	6.38	-98.54
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=C(C)C(F)=C1	REAL300017817388	0	40	-1.0	-42.80	339.95	6.94	-35.86
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(CC#N)C=C1	REAL300017817389	0	38	-1.0	-48.25	333.14	6.68	-41.57
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(F)=C(F)C(C(=O)OC)=C1	REAL300017817390	0	40	-1.0	-41.50	355.10	6.34	-35.16
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017817391	0	46	-1.0	-45.76	375.25	6.96	-38.80
CCCC(C(=O)[O-])N(C)S(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017817392	0	52	-1.0	-50.09	368.36	7.19	-42.90
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC2=CC=C(C)N=C21	REAL300017817393	0	42	-1.0	-54.62	347.16	7.13	-47.49
CCCC(C(=O)[O-])N(C)S(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017817394	0	42	-1.0	-48.76	356.35	7.49	-41.27
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017817395	0	45	-1.0	-51.40	360.91	3.64	-47.76
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=CC=C1OCCCOC	REAL300017817396	0	48	-1.0	-47.60	408.67	6.76	-40.84
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(CCC)C=N1	REAL300017817397	0	40	-1.0	-57.47	329.88	7.04	-50.43
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017817398	0	35	-1.0	-40.48	330.85	6.30	-34.18
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C#N)SC=C1	REAL300017817399	0	32	-1.0	-44.26	295.73	4.84	-39.42
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1CCC(F)CC1	REAL300017817400	0	43	-1.0	-43.30	336.95	6.66	-36.64
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL300017817401	0	37	-1.0	-47.91	318.89	6.43	-41.48
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017817402	0	40	-1.0	-59.18	331.55	6.31	-52.87
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C2=NC(C)=CS2)C=C1	REAL300017817403	0	43	-1.0	-44.92	377.63	7.06	-37.86
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F	REAL300017817404	0	40	-1.0	-51.55	360.05	6.62	-44.93
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1F	REAL300017817405	0	43	-1.0	-47.72	365.33	6.77	-40.95
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=CC(Br)=C1C	REAL300017817406	0	40	-1.0	-55.23	339.69	7.26	-47.97
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017817407	0	37	-1.0	-53.75	327.13	6.61	-47.14
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017817408	0	34	-1.0	-40.45	327.55	6.63	-33.82
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=CC(C(N)=O)=C1	REAL300017817409	0	41	-1.0	-59.11	339.11	2.60	-56.51
CCCCCCCCOC1=CC=C(S(=O)(=O)N(C)C(CCC)C(=O)[O-])C=C1	REAL300017817410	0	59	-1.0	-44.10	471.72	10.52	-33.58
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(C)(C)C(=O)OC)C=C1	REAL300017817411	0	49	-1.0	-48.39	401.25	7.93	-40.46
CCCC(C(=O)[O-])N(C)S(=O)(=O)N1CCC(CC)CC1	REAL300017817412	0	45	-1.0	-42.12	346.57	6.06	-36.06
CCCC(C(=O)[O-])N(C)S(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017817413	0	40	-1.0	-53.25	334.85	6.90	-46.35
CCCC(C(=O)[O-])N(C)S(=O)(=O)CCC1=CC=CC=C1F	REAL300017817414	0	40	-1.0	-44.03	342.24	7.13	-36.90
CCCC(C(=O)[O-])N(C)S(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017817415	0	40	-1.0	-43.15	348.86	7.39	-35.76
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Br)=C(F)C=C1OC	REAL300017817416	0	38	-1.0	-39.36	338.77	6.03	-33.33
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=C(C=C1OC)CCCNC2=O	REAL300017817417	0	49	-1.0	-52.90	391.30	4.58	-48.32
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=C(CCN(C(C)=O)C2)S1	REAL300017817418	0	45	-1.0	-45.43	381.74	6.07	-39.36
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)C2=CC(C#N)=CC=C2S1	REAL300017817419	0	41	-1.0	-51.69	356.42	7.88	-43.81
CCCC(C(=O)[O-])N(C)S(=O)(=O)N1CCC(OC)CC1	REAL300017817420	0	43	-1.0	-47.58	340.50	3.69	-43.89
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017817421	0	37	-1.0	-53.25	330.35	6.71	-46.54
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(OC(C)CC)=C1	REAL300017817422	0	47	-1.0	-45.86	379.55	7.15	-38.71
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC(C)CC(F)(F)F	REAL300017817423	0	39	-1.0	-56.95	318.79	5.48	-51.47
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017817424	0	41	-1.0	-49.99	348.30	7.15	-42.84
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C2=NC(C)=CO2)=CC=C1C	REAL300017817425	0	46	-1.0	-44.89	372.08	4.95	-39.94
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(F)C=C1OC	REAL300017817426	0	38	-1.0	-44.34	321.13	5.47	-38.87
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=C(C(=O)OC)O1	REAL300017817427	0	40	-1.0	-46.83	346.91	4.98	-41.85
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(CC2CC2)C(CC)=N1	REAL300017817428	0	47	-1.0	-56.99	383.55	7.29	-49.70
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2CN(C(C)=O)CC2=C1	REAL300017817429	0	45	-1.0	-59.22	366.65	5.64	-53.58
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017817430	0	37	-1.0	-43.87	331.28	5.13	-38.74
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017817431	0	37	-1.0	-55.96	338.94	5.42	-50.54
CCCOC1=CC=C(S(=O)(=O)N(C)C(CCC)C(=O)[O-])C=C1C(C)C	REAL300017817432	0	53	-1.0	-50.18	411.74	8.26	-41.92
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C)C([N+](=O)[O-])=C1C	REAL300017817433	0	42	-1.0	-45.32	344.75	7.52	-37.80
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C2CC2)C=NN1C	REAL300017817434	0	41	-1.0	-44.24	334.04	5.37	-38.87
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017817435	0	47	-1.0	-43.28	390.39	7.75	-35.53
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017817436	0	48	-1.0	-50.42	400.39	8.60	-41.82
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC(OC)C1=CC=C(F)C=C1	REAL300017817437	0	44	-1.0	-53.67	365.50	6.53	-47.14
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017817438	0	46	-1.0	-47.17	373.54	7.06	-40.11
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(NC(=O)OC)C(Cl)=C1	REAL300017817439	0	42	-1.0	-49.78	363.90	4.09	-45.69
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC2=C(C(=O)OC)C=CC=C12	REAL300017817440	0	46	-1.0	-47.74	377.87	8.29	-39.45
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(NC(=O)OC)C(C)=C1	REAL300017817441	0	45	-1.0	-54.06	368.53	4.43	-49.63
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1(C(F)F)CCCC1	REAL300017817442	0	43	-1.0	-46.10	332.29	6.93	-39.17
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1(OCC)CCOCC1	REAL300017817443	0	48	-1.0	-43.10	367.07	4.26	-38.84
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC(OCC)C1CC1	REAL300017817444	0	44	-1.0	-54.94	347.26	5.64	-49.30
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F	REAL300017817445	0	40	-1.0	-51.95	349.75	6.08	-45.87
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=C(C=C1Cl)N(C(C)=O)CC2	REAL300017817446	0	45	-1.0	-59.94	371.58	6.79	-53.15
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(F)(F)F)=NN1C	REAL300017817447	0	37	-1.0	-44.51	321.50	3.71	-40.80
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017817448	0	45	-1.0	-47.73	390.10	9.70	-38.03
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(F)=C(Br)C=C1C	REAL300017817449	0	37	-1.0	-39.82	323.65	6.72	-33.10
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(C)=C1Br	REAL300017817450	0	37	-1.0	-44.48	316.80	6.58	-37.90
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(F)=C1C(=O)OC	REAL300017817451	0	40	-1.0	-55.58	337.35	6.41	-49.17
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017817452	0	42	-1.0	-49.61	341.49	2.93	-46.68
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Br)=CC(OC)=C1	REAL300017817453	0	38	-1.0	-43.86	340.27	5.53	-38.33
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C([N+](=O)[O-])C(OC)=C1	REAL300017817454	0	40	-1.0	-47.56	338.94	6.08	-41.48
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C	REAL300017817455	0	40	-1.0	-41.69	340.72	7.22	-34.47
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(CCOC)N=C1	REAL300017817456	0	41	-1.0	-50.83	343.46	2.83	-48.00
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)N(CC2CC2)N=C1C	REAL300017817457	0	47	-1.0	-47.94	381.52	7.11	-40.83
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017817458	0	41	-1.0	-49.10	355.74	6.13	-42.97
CCCC(C(=O)[O-])N(C)S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017817459	0	42	-1.0	-56.50	357.16	7.58	-48.92
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017817460	0	34	-1.0	-39.37	318.39	6.26	-33.11
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017817461	0	37	-1.0	-41.52	326.40	6.34	-35.18
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017817462	0	41	-1.0	-64.18	347.50	3.11	-61.07
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2C(=C1)OC(=O)N2CC	REAL300017817463	0	43	-1.0	-53.96	359.34	6.29	-47.67
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(Br)=C1C	REAL300017817464	0	37	-1.0	-42.79	315.11	6.51	-36.28
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC=C1COC	REAL300017817465	0	41	-1.0	-42.51	331.21	5.57	-36.94
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(Br)C(OC)=C1	REAL300017817466	0	38	-1.0	-47.60	333.08	5.28	-42.32
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1	REAL300017817467	0	37	-1.0	-49.21	349.08	2.39	-46.82
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017817468	0	37	-1.0	-54.60	327.65	4.16	-50.44
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1	REAL300017817469	0	45	-1.0	-45.62	368.85	6.84	-38.78
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1	REAL300017817470	0	42	-1.0	-43.57	369.83	2.28	-41.29
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(NS(=O)(=O)CC)C(F)=C1	REAL300017817471	0	45	-1.0	-42.77	391.80	3.26	-39.51
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OC)C(CNC(=O)CC)=C1	REAL300017817472	0	51	-1.0	-56.06	414.27	4.49	-51.57
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=C(CC)C=C1	REAL300017817473	0	43	-1.0	-55.50	350.19	7.42	-48.08
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(OC)=CC=C1Br	REAL300017817474	0	38	-1.0	-44.20	330.89	5.36	-38.84
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017817475	0	49	-1.0	-47.66	404.63	5.95	-41.71
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(S(=O)(=O)CC)=C1	REAL300017817476	0	43	-1.0	-59.39	364.61	3.64	-55.75
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017817477	0	36	-1.0	-42.55	337.79	5.40	-37.15
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(Br)C(C(C)=O)=C1	REAL300017817478	0	39	-1.0	-47.15	339.64	6.26	-40.89
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(C)=O)=CC=C1Cl	REAL300017817479	0	39	-1.0	-49.75	338.98	6.36	-43.39
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Br)=CC(C#N)=C1	REAL300017817480	0	35	-1.0	-40.21	331.61	6.50	-33.71
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCC)C(Br)=C1	REAL300017817481	0	41	-1.0	-42.57	362.64	6.40	-36.17
CCCC(C(=O)[O-])N(C)S(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017817482	0	48	-1.0	-58.76	400.79	4.70	-54.06
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017817483	0	37	-1.0	-56.90	318.07	6.19	-50.71
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)OCC)=CC(F)=C1OC	REAL300017817484	0	47	-1.0	-47.20	395.70	7.29	-39.91
CCCC(C(=O)[O-])N(C)S(=O)(=O)N1CCOC(C)(C)C1	REAL300017817485	0	43	-1.0	-50.27	327.61	3.64	-46.63
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=C(OC)C(C)=C1	REAL300017817486	0	44	-1.0	-45.97	360.74	6.29	-39.68
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCCC(C)C)C=C1	REAL300017817487	0	50	-1.0	-44.11	403.30	7.92	-36.19
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017817488	0	48	-1.0	-44.23	386.03	7.81	-36.42
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCC(C)C)C=C1	REAL300017817489	0	47	-1.0	-44.47	384.33	7.31	-37.16
CCCOC1=CC=C(S(=O)(=O)N(C)C(CCC)C(=O)[O-])C=C1	REAL300017817490	0	44	-1.0	-44.33	363.72	6.53	-37.80
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OC)C(Cl)=C1	REAL300017817491	0	38	-1.0	-49.32	328.44	5.11	-44.21
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017817492	0	38	-1.0	-44.33	346.66	5.72	-38.61
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL300017817493	0	41	-1.0	-50.38	332.42	5.28	-45.10
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OC(C)C)C(C)=C1	REAL300017817494	0	47	-1.0	-50.06	372.25	6.84	-43.22
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OC)C=C1C	REAL300017817495	0	41	-1.0	-44.20	328.43	5.45	-38.75
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCCOC)C=C1	REAL300017817496	0	45	-1.0	-46.60	376.35	5.09	-41.51
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCCOC)C(C)=C1	REAL300017817497	0	48	-1.0	-52.26	388.48	5.57	-46.69
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=CC=C1F	REAL300017817498	0	37	-1.0	-47.51	320.49	6.34	-41.17
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N(C)C(CCC)C(=O)[O-])=C1	REAL300017817499	0	45	-1.0	-49.80	380.23	5.27	-44.53
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017817500	0	49	-1.0	-46.01	397.50	5.09	-40.92
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL300017817501	0	44	-1.0	-51.32	363.19	5.51	-45.81
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C)C=C1Br	REAL300017817502	0	37	-1.0	-43.62	322.82	6.73	-36.89
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl	REAL300017817503	0	40	-1.0	-47.04	357.92	3.37	-43.67
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=CC=C1C(=O)OC	REAL300017817504	0	40	-1.0	-45.01	347.62	7.34	-37.67
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL300017817505	0	35	-1.0	-47.61	319.61	6.13	-41.48
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(Br)C=C1C	REAL300017817506	0	37	-1.0	-41.20	319.64	6.70	-34.50
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C([N+](=O)[O-])C=CC(C)=C1C	REAL300017817507	0	42	-1.0	-50.70	335.63	7.82	-42.88
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)OC)=CC=C1Cl	REAL300017817508	0	40	-1.0	-46.47	351.96	6.50	-39.97
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1C	REAL300017817509	0	43	-1.0	-47.69	359.04	3.63	-44.06
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F	REAL300017817510	0	38	-1.0	-41.23	327.96	7.13	-34.10
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(Cl)C(C#N)=C1	REAL300017817511	0	35	-1.0	-49.34	319.66	6.13	-43.21
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)N(CC)CC)C=C1	REAL300017817512	0	50	-1.0	-49.85	403.10	7.28	-42.57
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017817513	0	46	-1.0	-48.55	399.88	3.36	-45.19
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(S(=O)(=O)NC)C=C1	REAL300017817514	0	42	-1.0	-49.15	368.00	1.76	-47.39
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(CCNC(C)=O)S1	REAL300017817515	0	44	-1.0	-51.15	385.58	4.53	-46.62
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)OC)O1	REAL300017817516	0	37	-1.0	-48.00	323.22	4.11	-43.89
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)N=C(C)S1	REAL300017817517	0	36	-1.0	-51.20	310.39	3.87	-47.33
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017817518	0	36	-1.0	-56.14	311.38	6.87	-49.27
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017817519	0	37	-1.0	-40.12	346.66	7.30	-32.82
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)NC(C(=O)OCC)=C1C	REAL300017817520	0	47	-1.0	-49.41	384.81	6.33	-43.08
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017817521	0	34	-1.0	-46.30	306.12	6.43	-39.87
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C2=CSC(C)=N2)S1	REAL300017817522	0	40	-1.0	-50.44	361.45	5.83	-44.61
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017817523	0	54	-1.0	-44.41	425.45	9.13	-35.28
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017817524	0	44	-1.0	-47.65	386.77	5.07	-42.58
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)OC)=CC=C1C	REAL300017817525	0	43	-1.0	-47.25	353.71	6.79	-40.46
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017817526	0	36	-1.0	-42.09	323.19	7.75	-34.34
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(OC)=C(OC)C=C1F	REAL300017817527	0	42	-1.0	-47.62	349.04	4.60	-43.02
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(OC)=C(OC)C=C1C	REAL300017817528	0	45	-1.0	-45.81	355.35	5.28	-40.53
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017817529	0	36	-1.0	-42.44	332.11	7.69	-34.75
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=CC2=CC=CN=C21	REAL300017817530	0	42	-1.0	-60.53	340.81	7.07	-53.46
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017817531	0	37	-1.0	-54.31	319.83	5.89	-48.42
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL300017817532	0	39	-1.0	-52.93	325.90	1.44	-51.49
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(Cl)C=C1C	REAL300017817533	0	37	-1.0	-41.25	315.07	6.60	-34.65
CCCC(C(=O)[O-])N(C)S(=O)(=O)N1CCCC1C(=O)OCC	REAL300017817534	0	45	-1.0	-46.99	366.94	6.30	-40.69
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(C)C(C(=O)NC)=C1	REAL300017817535	0	42	-1.0	-52.76	347.37	2.91	-49.85
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)C=C(OC)C=C1C	REAL300017817536	0	44	-1.0	-51.10	334.19	5.96	-45.14
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017817537	0	42	-1.0	-46.31	357.08	5.06	-41.25
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=C(C(=O)OC)C=C1	REAL300017817538	0	43	-1.0	-43.95	370.00	6.98	-36.97
CCCC(C(=O)[O-])N(C)S(=O)(=O)N1CCC(C(=O)OC)CC1	REAL300017817539	0	45	-1.0	-48.53	361.63	5.38	-43.15
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017817540	0	45	-1.0	-52.76	358.91	5.45	-47.31
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=CC(C(=O)OC)=C1	REAL300017817541	0	43	-1.0	-49.81	368.05	6.89	-42.92
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)OCC)O1	REAL300017817542	0	40	-1.0	-47.72	345.08	5.04	-42.68
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCCC(=O)OC)C=C1	REAL300017817543	0	47	-1.0	-46.72	397.68	6.58	-40.14
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=C(OC)C=C1C	REAL300017817544	0	44	-1.0	-43.25	343.04	5.88	-37.37
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017817545	0	38	-1.0	-58.92	321.28	5.61	-53.31
CCCC(C(=O)[O-])N(C)S(=O)(=O)CCCC(=O)OCC	REAL300017817546	0	42	-1.0	-61.20	346.20	5.47	-55.73
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017817547	0	37	-1.0	-46.04	319.68	7.09	-38.95
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017817548	0	36	-1.0	-41.94	327.76	7.85	-34.09
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)C=CC=C1[N+](=O)[O-]	REAL300017817549	0	39	-1.0	-51.23	315.74	7.25	-43.98
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017817550	0	36	-1.0	-38.77	329.49	6.76	-32.01
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(Br)C=CS1	REAL300017817551	0	31	-1.0	-39.52	297.79	5.13	-34.39
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017817552	0	38	-1.0	-43.84	322.40	5.78	-38.06
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)C=CC2=NC=CC=C21	REAL300017817553	0	42	-1.0	-52.02	321.98	6.10	-45.92
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017817554	0	36	-1.0	-42.37	326.39	4.88	-37.49
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017817555	0	42	-1.0	-50.05	350.15	4.59	-45.46
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017817556	0	33	-1.0	-42.59	307.49	4.33	-38.26
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017817557	0	36	-1.0	-40.74	320.82	6.16	-34.58
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017817558	0	36	-1.0	-44.88	327.31	6.38	-38.50
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=NNC(C)=C1C(=O)OCC	REAL300017817559	0	43	-1.0	-59.35	363.17	4.28	-55.07
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(CC)N=C1[N+](=O)[O-]	REAL300017817560	0	39	-1.0	-51.32	337.95	6.27	-45.05
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017817561	0	36	-1.0	-43.97	318.98	6.96	-37.01
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017817562	0	36	-1.0	-47.66	317.81	5.90	-41.76
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017817563	0	41	-1.0	-45.23	361.80	6.20	-39.03
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017817564	0	36	-1.0	-47.21	328.26	7.92	-39.29
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017817565	0	48	-1.0	-45.84	402.14	8.79	-37.05
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F	REAL300017817566	0	42	-1.0	-46.44	366.02	2.27	-44.17
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F	REAL300017817566	1	41	-2.0	-105.37	362.87	2.28	-103.09
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(C(=O)CC)=C1	REAL300017817567	0	42	-1.0	-49.31	352.56	6.87	-42.44
CCCC(C(=O)[O-])N(C)S(=O)(=O)N1CCN(C(=O)OCC)CC1	REAL300017817568	0	47	-1.0	-45.30	377.79	4.35	-40.95
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(OC)C=CC2=NC(Cl)=CC=C21	REAL300017817569	0	43	-1.0	-53.05	361.19	6.44	-46.61
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017817570	0	44	-1.0	-53.22	369.67	6.66	-46.56
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=C2NC=CC=C12	REAL300017817571	0	37	-1.0	-63.72	317.70	4.70	-59.02
CCCC(C(=O)[O-])N(C)S(=O)(=O)N(CCC(C)C)CCC(C)C	REAL300017817572	0	56	-1.0	-51.52	415.02	8.40	-43.12
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1	REAL300017817573	0	42	-1.0	-48.76	364.95	2.30	-46.46
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=CC(F)=C1	REAL300017817574	0	37	-1.0	-44.23	319.64	6.30	-37.93
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1	REAL300017817575	0	40	-1.0	-59.01	347.23	2.66	-56.35
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCC)C2=CC=CC=C21	REAL300017817576	0	47	-1.0	-48.37	374.54	7.90	-40.47
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=CC=C1OCC	REAL300017817577	0	44	-1.0	-48.24	358.50	7.07	-41.17
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017817578	0	39	-1.0	-50.85	337.79	5.67	-45.18
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017817579	0	41	-1.0	-51.00	344.31	6.22	-44.78
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017817580	0	36	-1.0	-45.19	335.78	6.72	-38.47
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL300017817581	0	35	-1.0	-46.98	307.34	5.71	-41.27
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCCOCC)C=C1	REAL300017817582	0	48	-1.0	-46.67	397.70	5.97	-40.70
CCCCCOC1=CC=C(S(=O)(=O)N(C)C(CCC)C(=O)[O-])C=C1	REAL300017817583	0	50	-1.0	-44.13	406.71	8.09	-36.04
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017817584	0	36	-1.0	-54.81	316.74	7.31	-47.50
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(F)C(C(=O)OC)=C1	REAL300017817585	0	40	-1.0	-42.51	350.21	6.18	-36.33
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)OC)=C(Cl)C=C1Cl	REAL300017817586	0	40	-1.0	-41.15	364.53	6.92	-34.23
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)OC)=CC=C1OC	REAL300017817587	0	44	-1.0	-50.58	369.87	6.15	-44.43
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(CC(=O)OC)S1	REAL300017817588	0	40	-1.0	-48.23	360.23	6.11	-42.12
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)OC)=CS1	REAL300017817589	0	37	-1.0	-50.88	330.07	4.93	-45.95
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1C	REAL300017817590	0	46	-1.0	-43.85	365.02	7.01	-36.84
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(Cl)C(C(=O)OC)=C1	REAL300017817591	0	40	-1.0	-41.90	358.70	6.63	-35.27
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C)C(C(=O)OC)=C1	REAL300017817592	0	43	-1.0	-45.87	362.19	6.77	-39.10
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)OC)=CC=C1F	REAL300017817593	0	40	-1.0	-47.71	347.20	6.15	-41.56
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017817594	0	44	-1.0	-52.58	333.14	7.71	-44.87
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017817595	0	40	-1.0	-47.76	339.81	7.39	-40.37
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=CC(Br)=C1	REAL300017817596	0	33	-1.0	-46.13	299.77	4.06	-42.07
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017817597	0	38	-1.0	-40.68	347.76	7.05	-33.63
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2COCC2=C1	REAL300017817598	0	39	-1.0	-43.67	327.37	4.89	-38.78
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017817599	0	39	-1.0	-47.77	333.61	0.63	-47.14
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2N=C(C(C)(C)C)SC2=C1	REAL300017817600	0	48	-1.0	-46.48	402.51	7.44	-39.04
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1(CC(=O)OC)CC1	REAL300017817601	0	43	-1.0	-46.08	355.42	6.01	-40.07
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(Cl)N=C1C(=O)OC	REAL300017817602	0	39	-1.0	-43.18	345.46	5.73	-37.45
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL300017817603	0	37	-1.0	-44.86	317.04	6.20	-38.66
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Br)=C(C)C=C1OC	REAL300017817604	0	41	-1.0	-43.67	351.63	6.64	-37.03
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2C(=C1)C=NN2C(C)C	REAL300017817605	0	46	-1.0	-46.65	380.23	7.03	-39.62
CCCCCCN1C=C(S(=O)(=O)N(C)C(CCC)C(=O)[O-])C(=O)NC1=O	REAL300017817606	0	52	-1.0	-54.04	417.90	5.95	-48.09
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(N2C=C(C)C=N2)C(F)=C1	REAL300017817607	0	44	-1.0	-54.57	368.04	7.36	-47.21
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(OC)C=C(C(=O)OC)S1	REAL300017817608	0	41	-1.0	-49.03	358.90	5.30	-43.73
CCCC(C(=O)[O-])N(C)S(=O)(=O)CCNS(=O)(=O)CC	REAL300017817609	0	41	-1.0	-61.38	347.36	0.12	-61.26
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL300017817610	0	37	-1.0	-44.59	317.17	6.12	-38.47
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1Cl	REAL300017817611	0	39	-1.0	-40.12	335.26	6.78	-33.34
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(Br)O1	REAL300017817612	0	31	-1.0	-47.08	288.12	3.94	-43.14
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)C2=CC(F)=CC=C2O1	REAL300017817613	0	40	-1.0	-47.50	340.60	6.65	-40.85
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017817614	0	31	-1.0	-38.26	308.07	5.39	-32.87
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017817615	0	37	-1.0	-43.34	336.72	7.08	-36.26
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017817616	0	37	-1.0	-43.17	346.52	7.44	-35.73
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)SC2=CC=C(Cl)C=C21	REAL300017817617	0	40	-1.0	-43.77	353.90	8.30	-35.47
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CSC2=CC=C(Cl)C=C21	REAL300017817618	0	37	-1.0	-45.75	336.44	7.13	-38.62
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017817619	0	40	-1.0	-48.98	337.66	8.50	-40.48
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017817620	0	40	-1.0	-47.19	343.97	8.40	-38.79
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(C)C(C(=O)NCC(F)(F)F)=C1	REAL300017817621	0	45	-1.0	-52.75	388.17	4.21	-48.54
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(C)C(C(=O)OCC)=C1	REAL300017817622	0	44	-1.0	-55.88	366.44	6.28	-49.60
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2OC(C(=O)OCC)CC2=C1	REAL300017817623	0	48	-1.0	-53.29	396.66	7.51	-45.78
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1	REAL300017817624	0	40	-1.0	-54.18	348.46	2.86	-51.32
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O	REAL300017817625	0	43	-1.0	-57.24	377.26	5.34	-51.90
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCC2=NC=NN2C)C=C1	REAL300017817626	0	47	-1.0	-50.26	398.80	7.17	-43.09
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)C2=C(F)C=CC=C2S1	REAL300017817627	0	40	-1.0	-44.77	345.19	7.59	-37.18
CCCC(C(=O)[O-])N(C)S(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017817628	0	45	-1.0	-46.86	389.48	2.57	-44.29
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(F)C=C(C#N)C=C1F	REAL300017817629	0	35	-1.0	-51.84	310.63	5.78	-46.06
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL300017817630	0	45	-1.0	-50.19	357.81	5.91	-44.28
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=C(Cl)N1C	REAL300017817631	0	34	-1.0	-43.81	304.78	4.58	-39.23
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC([N+](=O)[O-])=C(Cl)C=C1C	REAL300017817632	0	39	-1.0	-36.97	334.92	6.99	-29.98
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(SC)C(Cl)=C1	REAL300017817633	0	38	-1.0	-48.97	338.62	6.80	-42.17
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(C)C(Cl)=N1	REAL300017817634	0	34	-1.0	-53.49	303.93	3.89	-49.60
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N	REAL300017817635	0	37	-1.0	-50.41	326.45	6.16	-44.25
CCCC(C(=O)[O-])N(C)S(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017817636	0	46	-1.0	-54.10	384.61	7.75	-46.35
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(N(C)C)=CC=C1Br	REAL300017817637	0	42	-1.0	-45.06	353.89	6.48	-38.58
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN2N=C(C)C(Cl)=C2N=C1	REAL300017817638	0	39	-1.0	-47.39	345.90	5.34	-42.05
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(Cl)C=C1C(=O)OC	REAL300017817639	0	40	-1.0	-45.20	349.92	7.72	-37.48
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(CC)N(C)N=C1CC	REAL300017817640	0	46	-1.0	-48.46	360.68	5.90	-42.56
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=C2ON=C(CC)C2=C1	REAL300017817641	0	41	-1.0	-42.80	352.62	3.30	-39.50
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=C(F)C([N+](=O)[O-])=C1	REAL300017817642	0	39	-1.0	-40.01	342.53	6.93	-33.08
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(F)C=C1C(=O)OC	REAL300017817643	0	40	-1.0	-44.81	339.59	7.28	-37.53
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017817644	0	37	-1.0	-66.95	314.81	4.93	-62.02
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017817645	0	37	-1.0	-40.61	348.63	7.39	-33.22
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O	REAL300017817646	0	42	-1.0	-55.57	366.74	3.82	-51.75
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017817647	0	33	-1.0	-39.53	308.77	4.53	-35.00
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1CCCCC1C(=O)OC	REAL300017817648	0	46	-1.0	-63.27	351.24	6.82	-56.45
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C2(C(=O)OC)CC2)C=C1	REAL300017817649	0	47	-1.0	-53.11	381.53	7.79	-45.32
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN2CCCCC2=N1	REAL300017817650	0	41	-1.0	-56.60	329.54	5.08	-51.52
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=C(Cl)C=C1C#N	REAL300017817651	0	38	-1.0	-48.46	349.71	7.00	-41.46
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017817652	0	40	-1.0	-42.05	359.49	3.60	-38.45
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(F)=C(Br)C=C1OC	REAL300017817653	0	38	-1.0	-39.43	338.77	6.03	-33.40
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017817654	0	43	-1.0	-52.25	353.95	9.27	-42.98
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(CC)OC(C(=O)OC)=C1	REAL300017817655	0	43	-1.0	-44.55	355.48	5.47	-39.08
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017817656	0	51	-1.0	-59.68	402.83	7.31	-52.37
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OC)C(F)=C1C	REAL300017817657	0	41	-1.0	-46.49	328.56	5.19	-41.30
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017817658	0	54	-1.0	-44.46	410.62	7.28	-37.18
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017817659	0	48	-1.0	-56.38	374.57	5.49	-50.89
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017817660	0	45	-1.0	-44.68	388.93	6.42	-38.26
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C(=O)OC	REAL300017817661	0	42	-1.0	-43.47	358.98	7.42	-36.05
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1(C#N)CCCCC1	REAL300017817662	0	44	-1.0	-60.45	338.20	6.24	-54.21
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1(C)CCCCC1	REAL300017817663	0	46	-1.0	-42.09	339.31	7.02	-35.07
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017817664	0	43	-1.0	-46.79	350.32	6.88	-39.91
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017817665	0	37	-1.0	-52.78	321.67	4.00	-48.78
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(F)C(OC)=C1	REAL300017817666	0	38	-1.0	-47.85	318.37	4.60	-43.25
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(F)=CC=C1OCCOC	REAL300017817667	0	45	-1.0	-50.15	374.87	5.80	-44.35
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=CC=C1OC(C)COC	REAL300017817668	0	48	-1.0	-47.07	404.23	6.92	-40.15
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC=C1C(C)C	REAL300017817669	0	43	-1.0	-44.22	333.14	7.15	-37.07
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017817670	0	48	-1.0	-46.20	401.47	9.00	-37.20
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2OC(C(=O)OCC)=C(C)C2=C1	REAL300017817671	0	49	-1.0	-49.36	407.11	8.00	-41.36
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)OCC)=CC=C1C	REAL300017817672	0	46	-1.0	-47.75	374.94	7.68	-40.07
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017817673	0	34	-1.0	-44.66	314.45	6.29	-38.37
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=C(Cl)S1	REAL300017817674	0	34	-1.0	-40.30	320.37	5.82	-34.48
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OC)C=C1F	REAL300017817675	0	38	-1.0	-45.94	322.09	4.80	-41.14
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)C=CC(C)=C1[N+](=O)[O-]	REAL300017817676	0	42	-1.0	-48.14	343.32	8.54	-39.60
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017817677	0	40	-1.0	-44.41	351.87	7.29	-37.12
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C([N+](=O)[O-])=C1C	REAL300017817678	0	44	-1.0	-38.33	369.97	8.14	-30.19
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(NC(=O)OC)C=C1	REAL300017817679	0	42	-1.0	-48.39	358.56	3.81	-44.58
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(N(C)C)=C1	REAL300017817680	0	42	-1.0	-46.17	340.60	6.00	-40.17
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017817681	0	40	-1.0	-46.87	337.12	6.10	-40.77
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017817683	0	37	-1.0	-45.37	321.69	6.36	-39.01
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017817684	0	37	-1.0	-46.90	338.61	6.78	-40.12
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017817685	0	37	-1.0	-41.42	331.70	6.57	-34.85
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=CC(Br)=C1	REAL300017817686	0	37	-1.0	-49.46	325.90	6.45	-43.01
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCC	REAL300017817687	0	45	-1.0	-49.06	363.49	4.22	-44.84
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC=C1SC	REAL300017817688	0	38	-1.0	-45.88	313.29	5.93	-39.95
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C	REAL300017817689	0	45	-1.0	-57.00	368.45	5.30	-51.70
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017817690	0	46	-1.0	-48.33	382.19	5.30	-43.03
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(F)=C(OC)C([N+](=O)[O-])=C1	REAL300017817691	0	40	-1.0	-47.07	346.63	6.10	-40.97
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(NC(=O)OC)C([N+](=O)[O-])=C1	REAL300017817692	0	44	-1.0	-49.72	374.11	4.68	-45.04
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)OC)C=C1OC	REAL300017817693	0	44	-1.0	-46.61	369.89	6.16	-40.45
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Br)=C(F)C=C1C	REAL300017817694	0	37	-1.0	-39.63	323.64	6.74	-32.89
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C	REAL300017817695	0	42	-1.0	-45.69	341.04	7.25	-38.44
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017817696	0	42	-1.0	-62.35	347.15	6.63	-55.72
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017817697	0	40	-1.0	-61.52	318.21	1.48	-60.04
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C	REAL300017817698	0	44	-1.0	-47.99	369.75	6.41	-41.58
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017817699	0	39	-1.0	-48.49	339.64	5.77	-42.72
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(F)C=C(OC)C=C1F	REAL300017817700	0	38	-1.0	-53.73	319.29	4.80	-48.93
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCC)C=C1C	REAL300017817701	0	44	-1.0	-44.56	349.67	6.33	-38.23
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(S(=O)(=O)NC)=C1	REAL300017817702	0	42	-1.0	-55.40	360.04	1.50	-53.90
CCCC(C(=O)[O-])N(C)S(=O)(=O)CCS(C)(=O)=O	REAL300017817703	0	36	-1.0	-60.59	311.02	0.52	-60.07
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(C)=C1C(=O)OC	REAL300017817704	0	43	-1.0	-48.08	356.47	7.00	-41.08
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017817705	0	38	-1.0	-44.46	321.53	5.62	-38.84
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(SC)C=C1	REAL300017817706	0	38	-1.0	-44.68	331.58	6.61	-38.07
CCCOC(=O)C1=CC=C(S(=O)(=O)N(C)C(CCC)C(=O)[O-])C=C1	REAL300017817707	0	46	-1.0	-44.11	389.00	7.89	-36.22
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(NC(=O)CC)C=C1	REAL300017817708	0	44	-1.0	-51.43	368.03	5.30	-46.13
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017817709	0	40	-1.0	-43.51	352.25	7.36	-36.15
CCCC(C(=O)[O-])N(C)S(=O)(=O)N(CC)CC1=CC=CC=C1	REAL300017817710	0	45	-1.0	-42.95	359.34	7.36	-35.59
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(CC)C(C)=N1	REAL300017817711	0	40	-1.0	-58.97	331.17	5.28	-53.69
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017817712	0	33	-1.0	-45.61	304.41	4.30	-41.31
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017817713	0	40	-1.0	-46.13	323.02	5.03	-41.10
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017817714	0	39	-1.0	-47.13	322.82	5.83	-41.30
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017817715	0	46	-1.0	-47.56	383.40	7.59	-39.97
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017817716	0	34	-1.0	-45.97	299.43	5.65	-40.32
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017817717	0	34	-1.0	-42.79	314.27	6.19	-36.60
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1	REAL300017817718	0	40	-1.0	-45.21	345.30	7.03	-38.18
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017817719	0	40	-1.0	-51.19	356.27	5.92	-45.27
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C	REAL300017817720	0	42	-1.0	-47.04	357.71	5.32	-41.72
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017817721	0	37	-1.0	-41.51	341.29	6.90	-34.61
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL300017817722	0	38	-1.0	-46.95	330.64	2.49	-44.46
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017817723	0	43	-1.0	-45.35	372.93	8.44	-36.91
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(COC)=C1	REAL300017817724	0	41	-1.0	-45.54	344.58	5.21	-40.33
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017817725	0	36	-1.0	-40.34	329.62	6.74	-33.60
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C1	REAL300017817726	0	43	-1.0	-53.14	384.80	6.64	-46.50
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(F)=CC=C1C(=O)OC	REAL300017817727	0	40	-1.0	-45.41	338.11	6.81	-38.60
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017817728	0	37	-1.0	-45.75	328.76	6.75	-39.00
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017817729	0	46	-1.0	-56.02	387.47	4.01	-52.01
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017817730	0	41	-1.0	-40.74	361.18	6.11	-34.63
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017817731	0	34	-1.0	-41.82	318.50	6.47	-35.35
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C	REAL300017817732	0	42	-1.0	-47.89	353.12	2.66	-45.23
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C	REAL300017817733	0	39	-2.0	-93.17	327.91	6.55	-86.62
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017817734	0	36	-2.0	-110.30	336.09	6.64	-103.66
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017817735	0	43	-2.0	-91.54	375.80	4.65	-86.89
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC	REAL300017817736	0	44	-2.0	-105.53	374.51	7.28	-98.25
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC	REAL300017817737	0	43	-2.0	-119.06	365.38	6.73	-112.33
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1	REAL300017817738	0	43	-2.0	-101.93	362.35	6.02	-95.91
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C	REAL300017817739	0	42	-2.0	-111.13	341.03	7.16	-103.97
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C	REAL300017817740	0	40	-2.0	-99.54	331.42	4.53	-95.01
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1	REAL300017817741	0	44	-2.0	-116.47	376.31	5.86	-110.61
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017817742	0	47	-2.0	-94.02	396.18	7.12	-86.90
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCC)C(C(=O)[O-])=C1	REAL300017817743	0	43	-2.0	-109.16	368.98	7.12	-102.04
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017817744	0	33	-2.0	-100.18	310.99	5.11	-95.07
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300017817745	0	36	-2.0	-106.98	317.27	5.16	-101.82
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017817746	0	42	-2.0	-109.63	360.11	5.93	-103.70
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017817747	0	46	-2.0	-95.95	391.63	7.14	-88.81
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017817748	0	40	-2.0	-94.94	366.44	6.89	-88.05
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1	REAL300017817749	0	43	-2.0	-93.99	363.05	6.88	-87.11
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1	REAL300017817750	0	49	-2.0	-96.00	405.50	7.81	-88.19
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017817751	0	36	-2.0	-91.87	339.29	6.67	-85.20
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017817752	0	36	-2.0	-92.50	335.88	6.76	-85.74
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C	REAL300017817753	0	42	-2.0	-112.54	343.26	7.17	-105.37
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300017817754	0	39	-2.0	-102.17	326.88	6.70	-95.47
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017817755	0	36	-2.0	-98.78	332.91	6.45	-92.33
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017817756	0	36	-2.0	-97.72	318.02	5.90	-91.82
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017817757	0	36	-2.0	-98.34	325.67	6.44	-91.90
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017817758	0	36	-2.0	-93.31	316.38	5.92	-87.39
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C	REAL300017817759	0	39	-2.0	-93.03	336.47	6.85	-86.18
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017817760	0	36	-2.0	-93.73	332.32	6.36	-87.37
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017817761	0	36	-2.0	-91.03	329.97	6.28	-84.75
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F	REAL300017817762	0	39	-2.0	-98.50	338.92	6.69	-91.81
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(F)C(C(=O)OCC)=C1	REAL300017817763	0	43	-1.0	-49.72	364.55	6.93	-42.79
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017817764	0	42	-1.0	-48.47	346.97	6.28	-42.19
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017817765	0	34	-1.0	-42.05	303.61	5.91	-36.14
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N(C)C(CCC)C(=O)[O-]	REAL300017817766	0	53	-1.0	-61.33	420.35	9.00	-52.33
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017817767	0	37	-1.0	-54.06	334.35	7.04	-47.02
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017817768	0	35	-1.0	-40.75	318.05	6.27	-34.48
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1F	REAL300017817769	0	41	-1.0	-54.43	360.31	4.93	-49.50
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL300017817770	0	42	-1.0	-50.78	340.21	5.87	-44.91
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=C(OC)C=C1Cl	REAL300017817771	0	38	-1.0	-41.84	337.90	5.60	-36.24
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(CC)C=CC=C1CC	REAL300017817772	0	46	-1.0	-43.49	341.98	8.25	-35.24
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=CC(S(C)(=O)=O)=C1C	REAL300017817773	0	46	-1.0	-54.03	366.74	3.91	-50.12
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CSC(C(=O)OC)=C1	REAL300017817774	0	37	-1.0	-43.70	338.66	5.27	-38.43
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C(=O)OC	REAL300017817775	0	43	-1.0	-44.23	370.88	7.65	-36.58
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017817776	0	45	-1.0	-45.92	396.80	8.94	-36.98
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017817777	0	40	-1.0	-54.57	351.70	6.08	-48.49
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017817778	0	40	-1.0	-50.87	366.59	6.38	-44.49
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(C(=O)OC)=C1C	REAL300017817779	0	43	-1.0	-47.44	346.09	6.49	-40.95
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017817780	0	36	-1.0	-47.31	332.67	6.56	-40.75
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Br)=CC(F)=C1OC	REAL300017817781	0	38	-1.0	-43.35	340.48	6.30	-37.05
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)N(C(C)C)N=C1C	REAL300017817782	0	46	-1.0	-48.87	366.62	6.08	-42.79
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1CCN(C(=O)OCC)CC1	REAL300017817783	0	48	-1.0	-45.77	379.78	5.44	-40.33
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C2=COC(C)=N2)C=C1	REAL300017817784	0	43	-1.0	-50.60	367.77	4.66	-45.94
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017817785	0	33	-1.0	-44.88	310.38	4.25	-40.63
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017817786	0	37	-1.0	-51.21	319.28	5.88	-45.33
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017817787	0	37	-1.0	-44.26	315.52	4.26	-40.00
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=C2CCCN12	REAL300017817788	0	38	-1.0	-48.27	317.49	4.94	-43.33
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017817789	0	42	-1.0	-46.29	343.21	6.12	-40.17
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(OC)=CC=C1Cl	REAL300017817790	0	38	-1.0	-45.76	326.69	5.14	-40.62
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C(=O)OC)SC2=CC=CC=C21	REAL300017817791	0	43	-1.0	-54.95	374.97	8.16	-46.79
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(CC(=O)OC)C=C1	REAL300017817792	0	43	-1.0	-48.45	368.34	7.04	-41.41
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017817793	0	41	-1.0	-60.08	327.61	7.50	-52.58
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1	REAL300017817794	0	44	-1.0	-51.59	365.62	6.99	-44.60
CCCC(C(=O)[O-])N(C)S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017817795	0	52	-1.0	-55.50	418.01	7.09	-48.41
CCCC(C(=O)[O-])N(C)S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017817796	0	52	-1.0	-54.58	426.19	7.51	-47.07
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017817797	0	49	-1.0	-44.14	415.11	6.87	-37.27
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1	REAL300017817798	0	36	-1.0	-50.42	322.98	5.60	-44.82
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2CCN(C(C)=O)C2=C1	REAL300017817799	0	45	-1.0	-66.88	361.81	6.28	-60.60
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017817800	0	34	-1.0	-43.19	315.54	6.42	-36.77
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017817801	0	34	-1.0	-39.51	327.51	6.67	-32.84
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)C=C(C)C=C1OC	REAL300017817802	0	44	-1.0	-48.89	347.84	7.05	-41.84
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C#N)C(C)=C1	REAL300017817803	0	38	-1.0	-48.62	322.80	6.13	-42.49
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)OC)C(F)=C1	REAL300017817804	0	40	-1.0	-42.78	350.19	6.19	-36.59
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=CC=C1OC	REAL300017817805	0	38	-1.0	-46.08	331.46	5.92	-40.16
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(OC)=CC=C1C	REAL300017817806	0	41	-1.0	-46.51	327.82	5.40	-41.11
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017817807	0	35	-1.0	-47.46	323.91	6.22	-41.24
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=C(OC)C=C1C	REAL300017817808	0	41	-1.0	-43.38	342.16	5.92	-37.46
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)C(Cl)=C(C(=O)OC)S1	REAL300017817809	0	40	-1.0	-37.85	365.79	6.41	-31.44
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(NC(C)=O)C(F)=C1	REAL300017817810	0	41	-1.0	-49.38	352.06	4.52	-44.86
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(OC)=C(OC)C=C1Cl	REAL300017817811	0	42	-1.0	-44.73	349.77	4.80	-39.93
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017817812	0	38	-1.0	-44.12	336.35	5.15	-38.97
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017817813	0	37	-1.0	-41.67	335.71	6.65	-35.02
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(S(=O)(=O)NC)C(C)=C1	REAL300017817814	0	45	-1.0	-50.31	383.24	2.56	-47.75
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2SC(C(=O)OCC)=CC2=C1	REAL300017817815	0	46	-1.0	-45.86	404.11	8.65	-37.21
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(CC#N)=C1	REAL300017817816	0	38	-1.0	-47.96	331.74	6.76	-41.20
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OC)C=C1Br	REAL300017817817	0	38	-1.0	-43.58	330.79	5.39	-38.19
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017817818	0	39	-1.0	-55.10	348.15	1.21	-53.89
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=C(C=C1C)OCO2	REAL300017817819	0	40	-1.0	-44.79	324.45	4.65	-40.14
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1OC	REAL300017817820	0	40	-1.0	-47.46	336.75	6.86	-40.60
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017817821	0	34	-1.0	-40.60	314.57	6.43	-34.17
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)C=C(F)C=C1C	REAL300017817822	0	40	-1.0	-48.38	311.03	6.63	-41.75
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017817823	0	34	-1.0	-40.47	318.14	6.58	-33.89
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=C(C=C1OC)NC(=O)CO2	REAL300017817824	0	44	-1.0	-44.84	362.15	2.59	-42.25
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C#N)S1	REAL300017817825	0	32	-1.0	-41.35	303.35	5.06	-36.29
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017817826	0	35	-1.0	-48.75	311.42	3.99	-44.76
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=CC(OC)=C1	REAL300017817827	0	37	-1.0	-48.90	307.52	2.64	-46.26
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017817828	0	34	-1.0	-44.78	313.74	6.20	-38.58
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)OC)C(OC)=C1	REAL300017817829	0	44	-1.0	-50.55	364.68	5.94	-44.61
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017817830	0	38	-1.0	-47.26	340.77	2.78	-44.48
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(OCC)=C1	REAL300017817831	0	41	-1.0	-45.71	340.88	5.72	-39.99
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL300017817832	0	45	-1.0	-50.38	364.79	6.94	-43.44
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017817833	0	38	-1.0	-42.56	348.02	6.77	-35.79
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017817834	0	36	-2.0	-101.29	336.97	6.82	-94.47
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1OC	REAL300017817835	0	40	-2.0	-110.89	343.54	6.05	-104.84
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017817836	0	37	-2.0	-100.70	320.16	3.85	-96.85
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017817837	0	40	-2.0	-96.57	350.79	7.36	-89.21
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017817838	0	36	-2.0	-101.57	329.83	6.64	-94.93
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017817839	0	42	-2.0	-95.30	362.91	7.66	-87.64
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017817840	0	36	-2.0	-102.77	321.37	6.12	-96.65
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017817841	0	39	-2.0	-97.25	341.51	6.85	-90.40
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OC)C(C(=O)[O-])=C1	REAL300017817842	0	40	-2.0	-111.63	339.17	5.96	-105.67
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017817843	0	40	-2.0	-96.47	350.41	6.35	-90.12
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017817844	0	40	-2.0	-96.34	357.14	6.50	-89.84
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017817845	0	36	-2.0	-98.74	321.51	6.17	-92.57
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017817846	0	36	-2.0	-90.77	324.36	6.28	-84.49
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F	REAL300017817847	0	39	-2.0	-125.54	338.31	6.69	-118.85
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017817848	0	44	-2.0	-94.00	383.09	7.48	-86.52
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017817849	0	36	-2.0	-93.49	324.99	6.11	-87.38
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1	REAL300017817850	0	42	-2.0	-120.22	354.77	7.22	-113.00
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017817851	0	38	-2.0	-93.61	346.13	6.83	-86.78
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(OC)=C(C(=O)[O-])C=C1Cl	REAL300017817852	0	40	-2.0	-103.58	346.68	6.22	-97.36
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017817853	0	36	-2.0	-90.15	328.10	6.38	-83.77
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1	REAL300017817854	0	39	-2.0	-103.88	342.78	6.81	-97.07
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F	REAL300017817855	0	39	-2.0	-97.56	334.82	6.60	-90.96
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl	REAL300017817856	0	39	-2.0	-97.11	339.41	6.87	-90.24
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1	REAL300017817857	0	39	-2.0	-101.70	349.17	7.12	-94.58
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C	REAL300017817858	0	39	-2.0	-102.45	336.70	7.03	-95.42
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)[O-])=C(OC)C=C1Cl	REAL300017817859	0	40	-2.0	-101.00	348.04	6.37	-94.63
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017817860	0	40	-2.0	-98.85	359.50	6.52	-92.33
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017817861	0	38	-2.0	-91.56	336.25	7.81	-83.75
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017817862	0	33	-2.0	-101.94	311.62	5.19	-96.75
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017817863	0	39	-2.0	-99.33	340.14	6.83	-92.50
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017817864	0	38	-2.0	-102.01	338.37	6.98	-95.03
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C	REAL300017817865	0	48	-2.0	-124.77	374.53	8.70	-116.07
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017817866	0	38	-2.0	-100.05	336.02	7.79	-92.26
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1	REAL300017817867	0	45	-2.0	-100.39	360.62	7.60	-92.79
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1	REAL300017817868	0	39	-2.0	-95.09	345.35	6.89	-88.20
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1	REAL300017817869	0	39	-2.0	-93.88	336.55	6.51	-87.37
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017817870	0	42	-2.0	-124.87	359.01	8.17	-116.70
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017817871	0	35	-1.0	-45.89	317.26	6.17	-39.72
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C#N)=CC=C1C	REAL300017817872	0	38	-1.0	-42.98	319.12	6.49	-36.49
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OC)C(C(=O)N(C)C)=C1	REAL300017817873	0	48	-1.0	-54.38	386.03	4.84	-49.54
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1	REAL300017817874	0	42	-1.0	-48.52	356.72	6.36	-42.16
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL300017817875	0	39	-1.0	-41.14	335.09	6.69	-34.45
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=CC=C1Br	REAL300017817876	0	37	-1.0	-44.24	322.09	6.65	-37.59
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL300017817877	0	37	-1.0	-51.38	326.07	4.26	-47.12
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(C2=CC=CC=C2OC)N=C1	REAL300017817878	0	45	-1.0	-54.27	371.68	6.01	-48.26
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017817879	0	36	-1.0	-45.58	323.38	5.07	-40.51
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(N(C)C(C)=O)C=C1	REAL300017817880	0	44	-1.0	-49.16	369.11	6.16	-43.00
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(OC)C=CS1	REAL300017817881	0	35	-1.0	-48.29	310.30	4.20	-44.09
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C)C(NC(C)=O)=C1	REAL300017817882	0	44	-1.0	-61.98	364.77	5.24	-56.74
CCCC(C(=O)[O-])N(C)S(=O)(=O)CCCC(F)(F)F	REAL300017817883	0	36	-1.0	-57.34	308.48	5.02	-52.32
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017817884	0	39	-1.0	-48.22	338.54	5.65	-42.57
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017817885	0	40	-1.0	-48.82	330.72	3.28	-45.54
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL300017817886	0	46	-1.0	-52.48	354.41	5.77	-46.71
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017817887	0	36	-1.0	-40.11	326.12	4.82	-35.29
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL300017817888	0	37	-1.0	-44.91	318.70	6.55	-38.36
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(OC)C=CC=C1OC	REAL300017817889	0	42	-1.0	-60.28	334.26	5.70	-54.58
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=C(Cl)C(C)=C1	REAL300017817890	0	36	-1.0	-41.44	320.16	4.71	-36.73
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017817891	0	40	-1.0	-53.78	334.61	4.23	-49.55
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017817892	0	33	-1.0	-39.50	312.55	5.36	-34.14
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL300017817893	0	43	-1.0	-51.52	355.36	6.92	-44.60
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(C)=C1C#N	REAL300017817894	0	38	-1.0	-53.61	312.36	5.96	-47.65
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(OC)=CC(OC)=C1	REAL300017817895	0	42	-1.0	-52.38	342.47	3.94	-48.44
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017817896	0	35	-1.0	-41.64	318.57	6.34	-35.30
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2C(=C1)N=CN2C	REAL300017817897	0	40	-1.0	-56.39	331.68	6.67	-49.72
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)C=CC2=CC=CN=C21	REAL300017817898	0	42	-1.0	-61.44	333.27	6.87	-54.57
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(CC)C(CC)=C1	REAL300017817899	0	46	-1.0	-51.02	360.41	7.89	-43.13
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)C=C([N+](=O)[O-])C=C1C	REAL300017817900	0	42	-1.0	-46.53	333.00	7.34	-39.19
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL300017817901	0	37	-1.0	-47.07	311.07	6.33	-40.74
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)OC(C(=O)OC)=C1	REAL300017817902	0	40	-1.0	-45.66	343.63	5.01	-40.65
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=C(C)S1	REAL300017817903	0	37	-1.0	-51.27	316.71	5.62	-45.65
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)C=CC=C1F	REAL300017817904	0	37	-1.0	-45.41	303.45	6.25	-39.16
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=CN=C1N	REAL300017817905	0	35	-1.0	-42.74	306.84	3.37	-39.37
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=C(CC)S1	REAL300017817906	0	36	-1.0	-43.03	321.54	4.20	-38.83
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017817907	0	40	-1.0	-45.38	326.97	7.05	-38.33
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CSN=C1C(=O)OC	REAL300017817908	0	36	-1.0	-47.89	319.38	4.07	-43.82
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C(=O)OC)N=CS1	REAL300017817909	0	36	-1.0	-57.56	311.96	3.33	-54.23
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL300017817910	0	40	-1.0	-42.27	336.51	6.94	-35.33
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017817911	0	42	-1.0	-51.06	350.46	3.96	-47.10
CCCC(C(=O)[O-])N(C)S(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017817912	0	45	-1.0	-44.55	355.39	3.66	-40.89
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(C)C(C(=O)OC)=C1	REAL300017817913	0	41	-1.0	-56.50	345.09	5.44	-51.06
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017817914	0	33	-1.0	-46.25	295.21	3.95	-42.30
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(C)=C1F	REAL300017817915	0	37	-1.0	-49.88	310.65	6.14	-43.74
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)C(C)C)C=C1	REAL300017817916	0	45	-1.0	-46.83	374.00	7.43	-39.40
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017817917	0	37	-1.0	-54.72	329.30	6.63	-48.09
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017817918	0	37	-1.0	-41.81	335.82	6.79	-35.02
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017817919	0	34	-1.0	-46.52	303.46	6.32	-40.20
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL300017817920	0	37	-1.0	-49.62	311.01	5.90	-43.72
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=C(Cl)C(OC)=C1	REAL300017817921	0	37	-1.0	-46.22	324.14	3.13	-43.09
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL300017817922	0	38	-1.0	-57.64	333.42	6.50	-51.14
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)OC)N=C1	REAL300017817923	0	39	-1.0	-42.62	341.62	4.33	-38.29
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017817924	0	33	-1.0	-43.52	304.77	4.78	-38.74
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(COC)C=C1	REAL300017817925	0	41	-1.0	-44.80	345.95	5.24	-39.56
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL300017817926	0	39	-1.0	-43.66	335.95	5.90	-37.76
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1	REAL300017817927	0	40	-1.0	-42.98	360.99	6.77	-36.21
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017817928	0	37	-1.0	-41.09	324.01	3.23	-37.86
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OCC)N=C1	REAL300017817929	0	40	-1.0	-43.90	340.43	3.21	-40.69
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300017817930	0	43	-1.0	-55.90	376.41	3.80	-52.10
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(F)C(NC(C)=O)=C1	REAL300017817931	0	41	-1.0	-58.10	344.57	4.25	-53.85
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2CCCN(C(C)=O)C2=C1	REAL300017817932	0	48	-1.0	-58.78	383.01	7.18	-51.60
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017817933	0	37	-1.0	-46.74	315.25	4.14	-42.60
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C	REAL300017817934	0	40	-1.0	-40.24	340.72	7.21	-33.03
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1OC	REAL300017817935	0	44	-1.0	-50.78	375.91	2.99	-47.79
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2CCN(C(C)=O)CCC2=C1	REAL300017817936	0	51	-1.0	-48.31	402.25	7.45	-40.86
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)OC)C(C(F)(F)F)=C1	REAL300017817937	0	43	-1.0	-49.28	368.28	6.78	-42.50
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(C)C)=CC=C1Cl	REAL300017817938	0	43	-1.0	-44.63	357.43	7.76	-36.87
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017817939	0	37	-1.0	-45.99	320.99	6.75	-39.24
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017817940	0	37	-1.0	-40.86	323.86	7.20	-33.66
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(C(=O)NCCOC)=C1	REAL300017817941	0	48	-1.0	-51.14	401.06	3.69	-47.45
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)OCC)=CC=C1OC	REAL300017817942	0	47	-1.0	-51.15	391.23	7.01	-44.14
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C)C(C(=O)OCC)=C1	REAL300017817943	0	46	-1.0	-50.01	376.11	7.44	-42.57
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(CC(=O)OCC)=C1	REAL300017817944	0	46	-1.0	-48.87	388.33	7.86	-41.01
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=CC(C(=O)NC)=C1OC	REAL300017817945	0	45	-1.0	-49.99	381.86	5.41	-44.58
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)OCC)=C(C)C=C1F	REAL300017817946	0	46	-1.0	-44.89	383.04	7.63	-37.26
CCCC(C(=O)[O-])N(C)S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017817947	0	40	-1.0	-54.55	345.49	7.39	-47.16
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)OCC)=CC=C1F	REAL300017817948	0	43	-1.0	-47.38	369.06	7.08	-40.30
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017817949	0	44	-1.0	-48.65	363.68	9.02	-39.63
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N(C)C(CCC)C(=O)[O-])C=C1	REAL300017817950	0	48	-1.0	-48.42	410.53	3.38	-45.04
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=CC=C1Br	REAL300017817951	0	37	-1.0	-45.51	331.97	6.88	-38.63
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN(C)C(C(=O)C(=O)OCC)=C1	REAL300017817952	0	46	-1.0	-54.37	385.94	6.55	-47.82
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017817953	0	38	-1.0	-46.79	337.23	6.47	-40.32
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017817954	0	37	-1.0	-46.04	325.05	6.44	-39.60
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(Cl)N=C1C	REAL300017817955	0	36	-1.0	-41.71	314.28	4.88	-36.83
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(Br)N(C)C(C)=N1	REAL300017817956	0	37	-1.0	-50.13	330.94	5.08	-45.05
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017817957	0	35	-1.0	-45.49	306.83	4.11	-41.38
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC(C)(C)C(=O)OC	REAL300017817958	0	42	-1.0	-51.54	332.45	5.18	-46.36
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(C(=O)N(C)CC)=C1	REAL300017817959	0	47	-1.0	-50.98	381.62	6.44	-44.54
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)OC)C=C1F	REAL300017817960	0	40	-1.0	-44.91	347.84	6.26	-38.65
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1OC	REAL300017817961	0	45	-1.0	-51.01	381.86	4.90	-46.11
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C)C(C(=O)OC(C)C)=C1	REAL300017817962	0	49	-1.0	-46.80	403.79	8.32	-38.48
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(S(=O)(=O)CCC)C=C1	REAL300017817963	0	46	-1.0	-51.58	395.05	4.81	-46.77
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1(C(=O)OC)CCCC1	REAL300017817964	0	46	-1.0	-44.86	363.93	6.58	-38.28
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(Cl)=CC(COC)=C1	REAL300017817965	0	41	-1.0	-50.45	355.01	5.40	-45.05
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(F)(F)F)C(C)=C1	REAL300017817966	0	40	-1.0	-41.17	345.30	7.02	-34.15
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017817967	0	45	-1.0	-42.59	396.29	8.86	-33.73
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(CC(=O)OC)=C1	REAL300017817968	0	43	-1.0	-48.61	366.42	7.04	-41.57
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC12CCC(CC1)C2	REAL300017817969	0	44	-1.0	-54.80	328.35	6.88	-47.92
CCCC(C(=O)[O-])N(C)S(=O)(=O)CCC1=CC=CC=C1Br	REAL300017817970	0	40	-1.0	-43.03	352.36	7.46	-35.57
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1(C(=O)OC)CCC1	REAL300017817971	0	43	-1.0	-44.72	348.29	6.03	-38.69
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017817972	0	34	-1.0	-47.34	315.03	5.54	-41.80
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(COC)=CC(C(=O)OC)=C1	REAL300017817973	0	47	-1.0	-54.21	393.04	5.53	-48.68
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(COC)=CC(C(=O)OCC)=C1	REAL300017817974	0	50	-1.0	-53.81	414.90	6.46	-47.35
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1(C(=O)OC)CCCCC1	REAL300017817975	0	49	-1.0	-59.18	369.68	6.84	-52.34
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(OC)C=CC=C1OC(F)(F)F	REAL300017817976	0	42	-1.0	-48.45	359.99	6.46	-41.99
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300017817977	0	36	-1.0	-59.14	309.02	4.12	-55.02
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CNC2=CC=CC=C12	REAL300017817978	0	38	-1.0	-49.39	320.46	5.39	-44.00
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1	REAL300017817979	0	47	-1.0	-52.77	389.33	9.33	-43.44
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017817980	0	37	-1.0	-54.16	338.83	6.98	-47.18
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017817981	0	37	-1.0	-54.82	329.67	6.69	-48.13
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(Br)C=CC(OC)=C1F	REAL300017817982	0	38	-1.0	-50.64	338.35	5.83	-44.81
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=C(C)C=C(C#N)C=C1C	REAL300017817983	0	44	-1.0	-55.19	358.12	7.57	-47.62
CCCC(C(=O)[O-])N(C)S(=O)(=O)CCC(C)(C)C1CC1	REAL300017817984	0	46	-1.0	-41.76	353.76	6.94	-34.82
CCCC(C(=O)[O-])N(C)S(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017817985	0	38	-1.0	-53.34	332.87	7.07	-46.27
CCCC(C(=O)[O-])N(C)S(=O)(=O)CCCC(C)(F)F	REAL300017817986	0	39	-1.0	-57.82	322.63	5.50	-52.32
CCCC(C(=O)[O-])N(C)S(=O)(=O)CCCC1=CC=CC=C1	REAL300017817987	0	43	-1.0	-56.47	350.29	7.55	-48.92
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017817988	0	36	-2.0	-95.14	330.53	6.12	-89.02
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)OC(C(N)=O)=C1	REAL300017817989	0	38	-1.0	-47.81	325.31	1.05	-46.76
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(CC(=O)[O-])=CC(OC)=C1OC	REAL300017817990	0	47	-2.0	-109.47	389.14	6.75	-102.72
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC	REAL300017817991	0	40	-2.0	-103.25	343.05	6.01	-97.24
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017817992	0	36	-2.0	-112.54	319.17	6.02	-106.52
CCCC1=CC=CC=C1S(=O)(=O)N(C)C(CCC)C(=O)[O-]	REAL300017817993	0	43	-1.0	-45.65	340.24	8.04	-37.61
CCCC(C(=O)[O-])N(C)S(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017817994	0	43	-1.0	-56.50	345.66	5.99	-50.51
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CSC=C1C(F)F	REAL300017817995	0	34	-1.0	-56.88	290.83	5.21	-51.67
CCCC(C(=O)[O-])N(C)S(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017817996	0	40	-1.0	-55.24	335.21	6.83	-48.41
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=C(C)N(CC2=CC=CC=C2)N=C1C	REAL300017817997	0	50	-1.0	-49.03	405.51	8.38	-40.65
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017817998	0	39	-1.0	-49.41	322.94	5.90	-43.51
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCN2C(C)=O	REAL300017817999	0	54	-1.0	-58.00	408.25	7.71	-50.29
CCCC(C(=O)[O-])N(C)S(=O)(=O)C1=CC(C(=O)OC)=CN1C	REAL300017818000	0	41	-1.0	-58.00	348.25	5.67	-52.33
CC1=CC=C(CS(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1F	REAL300017819046	0	35	-1.0	-62.46	312.40	5.45	-57.01
CC1=C(Br)C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017819047	0	34	-1.0	-41.88	315.56	5.60	-36.28
COC(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC(F)=C1F	REAL300017819048	0	35	-1.0	-52.07	322.09	5.43	-46.64
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017819049	0	41	-1.0	-51.80	334.88	5.26	-46.54
CC1(C(=O)[O-])CCN1S(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017819050	0	47	-1.0	-43.12	347.60	5.85	-37.27
CC1=NC2=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=CC=C2C=C1	REAL300017819051	0	37	-1.0	-60.48	315.13	5.66	-54.82
CC1(C(=O)[O-])CCN1S(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017819052	0	37	-1.0	-67.73	326.66	5.93	-61.80
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017819053	0	40	-1.0	-53.47	329.02	2.31	-51.16
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819054	0	43	-1.0	-43.60	369.09	5.57	-38.03
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017819055	0	30	-1.0	-44.23	299.93	4.87	-39.36
CC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1Cl	REAL300017819056	0	32	-1.0	-47.29	286.23	4.91	-42.38
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017819057	0	35	-1.0	-65.62	298.88	4.79	-60.83
CC1=CSC(C2=CC=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=C2)=N1	REAL300017819058	0	38	-1.0	-58.83	342.62	6.15	-52.68
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1F	REAL300017819059	0	35	-1.0	-47.82	329.08	5.09	-42.73
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819060	0	38	-1.0	-59.73	330.66	5.01	-54.72
CC1=C(Br)C=CC=C1CS(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819061	0	35	-1.0	-43.55	317.64	6.02	-37.53
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017819062	0	32	-1.0	-59.47	305.55	5.25	-54.22
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017819063	0	29	-1.0	-52.76	294.50	5.82	-46.94
CC1=CC(C(N)=O)=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819064	0	36	-1.0	-53.73	306.70	1.24	-52.49
CCCCCCCCOC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819065	0	54	-1.0	-56.29	436.72	9.61	-46.68
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819066	0	44	-1.0	-61.20	366.24	7.02	-54.18
CCCOC1=CC=C(Br)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819067	0	39	-1.0	-41.07	339.98	6.60	-34.47
CC1(C(=O)[O-])CCN1S(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017819068	0	35	-1.0	-59.62	313.58	5.58	-54.04
CC1(C(=O)[O-])CCN1S(=O)(=O)CCC1=CC=CC=C1F	REAL300017819069	0	35	-1.0	-44.85	310.77	5.72	-39.13
CC1(C(=O)[O-])CCN1S(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017819070	0	35	-1.0	-43.87	317.88	6.06	-37.81
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819071	0	33	-1.0	-50.65	308.80	4.45	-46.20
COC1=CC2=C(C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-])C(=O)NCCC2	REAL300017819072	0	44	-1.0	-53.62	364.66	2.95	-50.67
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])S2)C1	REAL300017819073	0	40	-1.0	-49.27	342.92	4.37	-44.90
CC1=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017819074	0	36	-1.0	-61.12	330.15	7.05	-54.07
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(C(N)=O)=C(Br)C=C1F	REAL300017819075	0	33	-1.0	-44.57	310.23	1.37	-43.20
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017819076	0	32	-1.0	-58.91	308.77	5.37	-53.54
CCC(C)OC1=CC=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819077	0	42	-1.0	-49.85	340.85	5.46	-44.39
CC(CC(F)(F)F)CS(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819078	0	34	-1.0	-40.52	295.26	4.42	-36.10
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017819079	0	36	-1.0	-59.06	315.16	6.15	-52.91
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N3CCC3(C)C(=O)[O-])=C2)=N1	REAL300017819080	0	41	-1.0	-49.53	348.60	3.73	-45.80
COC1=CC(F)=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819081	0	33	-1.0	-57.39	291.07	4.56	-52.83
COC(=O)C1=C(C)C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])O1	REAL300017819082	0	35	-1.0	-53.84	319.22	3.36	-50.48
CCC1=NC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CN1CC1CC1	REAL300017819083	0	42	-1.0	-60.25	359.68	6.01	-54.24
CC(=O)N1CC2=CC=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=C2C1	REAL300017819084	0	40	-1.0	-61.91	335.81	4.36	-57.55
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017819085	0	32	-1.0	-53.60	301.60	3.49	-50.11
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017819086	0	32	-1.0	-71.36	305.47	4.37	-66.99
CCCOC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C(C)C	REAL300017819087	0	48	-1.0	-58.25	387.93	7.74	-50.51
CC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017819088	0	37	-1.0	-45.50	319.30	6.17	-39.33
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017819089	0	42	-1.0	-52.69	363.39	6.27	-46.42
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017819090	0	43	-1.0	-55.60	368.28	7.15	-48.45
COC(CS(=O)(=O)N1CCC1(C)C(=O)[O-])C1=CC=C(F)C=C1	REAL300017819091	0	39	-1.0	-45.17	329.39	5.45	-39.72
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017819092	0	41	-1.0	-51.98	334.66	5.24	-46.74
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1Cl	REAL300017819093	0	37	-1.0	-51.64	332.66	2.70	-48.94
COC(=O)C1=CC=CC2=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=CC=C12	REAL300017819094	0	41	-1.0	-49.88	347.37	6.74	-43.14
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C	REAL300017819095	0	40	-1.0	-51.17	336.47	3.00	-48.17
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1(C(F)F)CCCC1	REAL300017819096	0	38	-1.0	-58.21	308.28	5.36	-52.85
CCOC1(CS(=O)(=O)N2CCC2(C)C(=O)[O-])CCOCC1	REAL300017819097	0	43	-1.0	-62.89	339.50	2.76	-60.13
COC(=O)C1=CC(F)=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1F	REAL300017819098	0	35	-1.0	-48.13	318.76	4.65	-43.48
CC(=O)N1CCC2=CC(S(=O)(=O)N3CCC3(C)C(=O)[O-])=C(Cl)C=C21	REAL300017819099	0	40	-1.0	-55.33	349.44	5.53	-49.80
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819100	0	32	-1.0	-44.17	302.55	2.81	-41.36
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017819101	0	40	-1.0	-55.84	351.43	7.88	-47.96
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819102	0	32	-1.0	-41.57	297.54	5.28	-36.29
CC1=CC=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1Br	REAL300017819103	0	32	-1.0	-44.82	290.87	5.18	-39.64
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819104	0	35	-1.0	-61.82	303.48	5.72	-56.10
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017819105	0	37	-1.0	-47.19	309.98	1.52	-45.67
COC1=CC(Br)=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819106	0	33	-1.0	-48.55	301.57	3.72	-44.83
COC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017819107	0	35	-1.0	-45.51	305.50	4.52	-40.99
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819108	0	35	-1.0	-61.36	304.59	6.14	-55.22
COCCN1C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=N1	REAL300017819109	0	36	-1.0	-54.81	316.23	2.32	-52.49
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819110	0	42	-1.0	-50.15	351.12	5.65	-44.50
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017819111	0	36	-1.0	-59.71	320.74	5.22	-54.49
CCCCCCCCN1N=C(C)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1C	REAL300017819112	0	56	-1.0	-59.73	443.78	9.07	-50.66
CC(C)S(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1F	REAL300017819113	0	43	-1.0	-52.04	361.88	1.75	-50.29
CC1(C(=O)[O-])CCN1S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017819114	0	37	-1.0	-62.28	335.39	6.19	-56.09
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017819115	0	29	-1.0	-47.53	277.82	4.45	-43.08
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017819116	0	32	-1.0	-42.00	295.48	5.03	-36.97
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017819117	0	36	-1.0	-59.88	315.44	1.68	-58.20
CCN1C(=O)OC2=CC(S(=O)(=O)N3CCC3(C)C(=O)[O-])=CC=C21	REAL300017819118	0	38	-1.0	-45.30	326.73	4.77	-40.53
CC1=C(Br)C=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819119	0	32	-1.0	-43.04	288.81	5.16	-37.88
COC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1Br	REAL300017819120	0	33	-1.0	-46.64	299.96	3.76	-42.88
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1	REAL300017819121	0	32	-1.0	-51.73	328.40	1.16	-50.57
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017819122	0	32	-1.0	-62.29	300.43	3.77	-58.52
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1	REAL300017819123	0	40	-1.0	-57.83	333.91	5.94	-51.89
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1	REAL300017819124	0	37	-1.0	-53.45	329.76	0.58	-52.87
CCS(=O)(=O)NCCC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])S1	REAL300017819125	0	43	-1.0	-53.95	387.23	1.51	-52.44
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(OC)=C1	REAL300017819126	0	44	-1.0	-52.54	383.37	1.51	-51.03
CC(C)(C)C(=O)NCCC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])S1	REAL300017819127	0	48	-1.0	-55.61	406.76	4.85	-50.76
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1F	REAL300017819128	0	43	-1.0	-52.08	372.72	2.26	-49.82
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCCC1	REAL300017819129	0	44	-1.0	-71.93	364.80	5.05	-66.88
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1F	REAL300017819130	0	40	-1.0	-52.38	351.22	1.47	-50.91
CCC(=O)NCC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1OC	REAL300017819131	0	46	-1.0	-55.63	381.76	2.95	-52.68
COC1=CC=C(Br)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819132	0	33	-1.0	-45.56	302.11	3.91	-41.65
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017819133	0	44	-1.0	-46.32	364.56	4.24	-42.08
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819134	0	38	-1.0	-56.84	332.95	2.21	-54.63
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017819135	0	31	-1.0	-47.25	299.03	3.70	-43.55
CC(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1Br	REAL300017819136	0	34	-1.0	-44.15	309.80	4.93	-39.22
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819137	0	34	-1.0	-50.52	310.96	4.92	-45.60
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Br)=CC(C#N)=C1	REAL300017819138	0	30	-1.0	-46.44	292.91	4.80	-41.64
CCOC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1Br	REAL300017819139	0	36	-1.0	-52.09	322.57	4.68	-47.41
CC1(C(=O)[O-])CCN1S(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017819140	0	43	-1.0	-44.23	377.25	3.62	-40.61
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017819141	0	32	-1.0	-50.38	294.38	4.99	-45.39
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819142	0	42	-1.0	-55.42	370.03	5.76	-49.66
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(Cl)C=C(F)C=C1Br	REAL300017819143	0	29	-1.0	-49.94	288.88	6.11	-43.83
COC1=C(C)C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C	REAL300017819144	0	39	-1.0	-54.69	335.37	4.86	-49.83
CC(C)CCOC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819145	0	45	-1.0	-56.20	368.29	7.01	-49.19
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017819146	0	43	-1.0	-57.29	350.43	6.87	-50.42
CC(C)COC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819147	0	42	-1.0	-56.44	349.33	6.40	-50.04
CCCOC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819148	0	39	-1.0	-56.45	329.22	5.70	-50.75
COC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1Cl	REAL300017819149	0	33	-1.0	-52.51	296.33	3.64	-48.87
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017819150	0	33	-1.0	-50.60	306.09	3.92	-46.68
CC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1OC(C)C	REAL300017819151	0	42	-1.0	-50.43	340.07	5.40	-45.03
COCCOC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819152	0	40	-1.0	-58.65	341.35	4.17	-54.48
COCCOC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C	REAL300017819153	0	43	-1.0	-51.19	355.78	4.04	-47.15
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819154	0	40	-1.0	-51.99	341.55	3.48	-48.51
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017819155	0	44	-1.0	-55.35	356.93	3.32	-52.03
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819156	0	39	-1.0	-53.04	322.96	3.67	-49.37
CC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(Br)=C1	REAL300017819157	0	32	-1.0	-44.34	294.02	5.27	-39.07
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl	REAL300017819158	0	35	-1.0	-54.55	331.29	2.04	-52.51
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819159	0	35	-1.0	-67.02	322.80	6.23	-60.79
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL300017819160	0	30	-1.0	-41.72	286.96	4.62	-37.10
CC1=CC(Br)=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819161	0	32	-1.0	-41.81	290.80	5.30	-36.51
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1C	REAL300017819162	0	37	-1.0	-62.25	303.18	6.33	-55.92
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819163	0	35	-1.0	-46.66	325.27	5.18	-41.48
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819164	0	38	-1.0	-48.25	331.40	2.24	-46.01
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F	REAL300017819165	0	33	-1.0	-61.34	308.23	5.77	-55.57
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(Cl)C(C#N)=C1	REAL300017819166	0	30	-1.0	-49.66	287.04	4.60	-45.06
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819167	0	45	-1.0	-56.80	367.60	6.40	-50.40
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017819168	0	41	-1.0	-58.94	365.39	2.53	-56.41
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819169	0	37	-1.0	-59.58	332.99	0.85	-58.73
CC(=O)NCCC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])S1	REAL300017819170	0	39	-1.0	-56.48	348.01	2.81	-53.67
COC(=O)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])O1	REAL300017819171	0	32	-1.0	-54.09	301.33	2.78	-51.31
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017819172	0	31	-1.0	-66.14	280.89	5.29	-60.85
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017819173	0	32	-1.0	-40.69	317.23	5.94	-34.75
CCOC(=O)C1=C(C)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C(C)N1	REAL300017819174	0	42	-1.0	-51.49	356.85	4.86	-46.63
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017819175	0	29	-1.0	-59.42	278.52	4.82	-54.60
CC1=NC(C2=CC=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])S2)=CS1	REAL300017819176	0	35	-1.0	-52.95	331.08	4.39	-48.56
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017819177	0	49	-1.0	-56.19	390.96	8.30	-47.89
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017819178	0	39	-1.0	-50.14	348.06	3.39	-46.75
COC(=O)C1=CC=C(C)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819179	0	38	-1.0	-69.04	320.54	5.80	-63.24
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017819180	0	31	-1.0	-56.65	292.88	6.27	-50.38
COC1=CC(F)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1OC	REAL300017819181	0	37	-1.0	-56.98	314.33	2.94	-54.04
COC1=CC(C)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1OC	REAL300017819182	0	40	-1.0	-47.60	329.23	3.83	-43.77
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017819183	0	31	-1.0	-55.41	300.97	6.20	-49.21
CC1=CC2=CC=CN=C2C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819184	0	37	-1.0	-60.14	314.87	5.39	-54.75
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017819185	0	32	-1.0	-58.50	296.77	4.75	-53.75
CN1C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C(N)=O	REAL300017819186	0	34	-1.0	-50.86	293.86	-0.06	-50.92
CC1=CC(Cl)=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819187	0	32	-1.0	-41.81	286.23	5.19	-36.62
CCOC(=O)C1CCCN1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819188	0	40	-1.0	-67.74	331.39	5.40	-62.34
CNC(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CN1C	REAL300017819189	0	37	-1.0	-58.70	320.36	2.36	-56.34
COC1=CC(C)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(C)=C1	REAL300017819190	0	39	-1.0	-45.59	314.64	4.90	-40.69
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017819191	0	37	-1.0	-46.05	330.23	3.71	-42.34
COC(=O)C1=CC=C(CS(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819192	0	38	-1.0	-43.76	338.51	5.59	-38.17
COC(=O)C1CCN(S(=O)(=O)N2CCC2(C)C(=O)[O-])CC1	REAL300017819193	0	40	-1.0	-59.36	326.15	4.36	-55.00
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017819194	0	40	-1.0	-49.80	326.27	3.94	-45.86
COC(=O)C1=CC=CC(CS(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819195	0	38	-1.0	-47.06	338.57	5.58	-41.48
CCOC(=O)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])O1	REAL300017819196	0	35	-1.0	-53.91	323.19	3.70	-50.21
COC(=O)CCOC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819197	0	42	-1.0	-61.14	363.19	5.75	-55.39
COC1=CC(C)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C	REAL300017819198	0	39	-1.0	-46.02	320.14	4.66	-41.36
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017819199	0	33	-1.0	-64.92	289.17	4.18	-60.74
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017819200	0	32	-1.0	-59.32	287.10	5.50	-53.82
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017819201	0	31	-1.0	-56.55	297.45	6.39	-50.16
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819202	0	34	-1.0	-62.19	286.70	5.82	-56.37
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017819203	0	31	-1.0	-49.53	295.81	5.79	-43.74
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(Br)C=CS1	REAL300017819204	0	26	-1.0	-57.17	272.43	3.56	-53.61
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017819205	0	33	-1.0	-56.17	289.79	4.82	-51.35
CC1=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C2=CC=CN=C2C=C1	REAL300017819206	0	37	-1.0	-50.42	297.52	4.68	-45.74
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017819207	0	31	-1.0	-62.69	297.38	3.37	-59.32
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017819208	0	37	-1.0	-59.45	315.43	2.92	-56.53
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017819209	0	28	-1.0	-41.45	287.11	3.25	-38.20
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017819210	0	31	-1.0	-50.49	290.25	5.41	-45.08
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017819211	0	31	-1.0	-46.23	295.14	4.91	-41.32
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819212	0	38	-1.0	-62.71	341.89	2.46	-60.25
CCN1C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017819213	0	34	-1.0	-56.55	308.23	4.61	-51.94
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017819214	0	31	-1.0	-48.60	285.63	5.27	-43.33
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017819215	0	31	-1.0	-49.40	285.41	4.54	-44.86
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017819216	0	36	-1.0	-56.99	327.30	5.37	-51.62
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017819217	0	31	-1.0	-66.94	302.93	6.39	-60.55
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017819218	0	43	-1.0	-57.64	367.64	7.96	-49.68
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F	REAL300017819219	0	37	-1.0	-63.17	339.26	1.37	-61.80
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F	REAL300017819219	1	36	-2.0	-100.13	325.92	0.53	-99.60
CCC(=O)C1=CC=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819220	0	37	-1.0	-52.23	313.84	5.07	-47.16
CCOC(=O)N1CCN(S(=O)(=O)N2CCC2(C)C(=O)[O-])CC1	REAL300017819221	0	42	-1.0	-56.41	340.56	3.37	-53.04
COC1=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C2=CC=C(Cl)N=C2C=C1	REAL300017819222	0	38	-1.0	-59.22	335.42	5.69	-53.53
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017819223	0	39	-1.0	-55.90	337.84	5.33	-50.57
CC(C)CCN(CCC(C)C)S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819224	0	51	-1.0	-42.77	400.27	7.19	-35.58
COC(=O)C1=CC=C(Br)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819225	0	35	-1.0	-46.40	327.33	5.27	-41.13
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1	REAL300017819226	0	37	-1.0	-64.71	329.95	1.39	-63.32
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCCC2)=C1	REAL300017819227	0	44	-1.0	-59.15	378.36	3.81	-55.34
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1	REAL300017819228	0	35	-1.0	-57.45	315.83	1.34	-56.11
COC(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1Br	REAL300017819229	0	35	-1.0	-49.72	321.87	4.94	-44.78
CCOC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C2=CC=CC=C12	REAL300017819230	0	42	-1.0	-49.64	348.78	6.53	-43.11
CCOC1=CC=C(C)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819231	0	39	-1.0	-60.57	331.25	5.44	-55.13
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017819232	0	34	-1.0	-74.16	304.77	4.85	-69.31
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017819233	0	36	-1.0	-55.71	312.43	4.88	-50.83
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017819234	0	31	-1.0	-59.59	300.87	5.82	-53.77
CCOCCOC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819235	0	43	-1.0	-58.63	363.21	5.14	-53.49
CCCCCOC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819236	0	45	-1.0	-56.27	372.22	7.26	-49.01
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017819237	0	31	-1.0	-63.78	284.97	5.71	-58.07
COC(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1F	REAL300017819238	0	35	-1.0	-50.80	310.14	4.49	-46.31
COC(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C(Cl)C=C1Cl	REAL300017819239	0	35	-1.0	-41.43	337.74	5.56	-35.87
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819240	0	39	-1.0	-44.40	334.30	5.08	-39.32
COC(=O)CC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])S1	REAL300017819241	0	35	-1.0	-53.69	321.28	4.48	-49.21
COC(=O)C1=CSC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819242	0	32	-1.0	-45.33	299.90	3.55	-41.78
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819243	0	41	-1.0	-49.59	343.64	5.83	-43.76
COC(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1Cl	REAL300017819244	0	35	-1.0	-49.94	318.13	4.86	-45.08
COC(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1C	REAL300017819245	0	38	-1.0	-47.46	321.60	5.00	-42.46
COC(=O)C1=CC=C(F)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819246	0	35	-1.0	-60.47	310.40	4.38	-56.09
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017819247	0	39	-1.0	-61.06	305.94	6.94	-54.12
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017819248	0	35	-1.0	-46.28	308.38	6.00	-40.28
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN=CC(Br)=C1	REAL300017819249	0	28	-1.0	-52.81	272.79	3.49	-49.32
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017819250	0	33	-1.0	-55.79	312.76	6.14	-49.65
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017819251	0	34	-1.0	-52.53	307.14	0.16	-52.37
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=C2S1	REAL300017819252	0	43	-1.0	-57.38	369.47	6.64	-50.74
COC(=O)CC1(CS(=O)(=O)N2CCC2(C)C(=O)[O-])CC1	REAL300017819253	0	38	-1.0	-57.76	322.50	5.23	-52.53
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819254	0	34	-1.0	-66.43	320.84	4.34	-62.09
CC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C(F)C=C1F	REAL300017819255	0	32	-1.0	-54.10	282.35	4.41	-49.69
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819256	0	36	-1.0	-55.36	321.30	4.97	-50.39
CC(C)N1N=CC2=CC(S(=O)(=O)N3CCC3(C)C(=O)[O-])=CC=C21	REAL300017819257	0	41	-1.0	-52.14	341.53	5.34	-46.80
CCCCCCN1C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(=O)NC1=O	REAL300017819258	0	47	-1.0	-62.13	388.11	4.61	-57.52
CC1=CN(C2=CC=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=C2F)N=C1	REAL300017819259	0	39	-1.0	-51.14	334.36	5.66	-45.48
COC(=O)C1=CC(OC)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])S1	REAL300017819260	0	36	-1.0	-52.87	331.96	3.12	-49.75
CCS(=O)(=O)NCCS(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819261	0	36	-1.0	-50.39	323.85	-1.06	-51.45
CC1=CC(F)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1F	REAL300017819262	0	32	-1.0	-55.76	282.37	4.43	-51.33
CC1=CC(Cl)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017819263	0	34	-1.0	-43.80	317.01	5.77	-38.03
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(Br)O1	REAL300017819264	0	26	-1.0	-53.12	266.17	2.71	-50.41
CC1=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])OC2=CC=C(F)C=C12	REAL300017819265	0	35	-1.0	-53.51	318.57	5.08	-48.43
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017819266	0	26	-1.0	-53.89	281.71	4.72	-49.17
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017819267	0	32	-1.0	-49.67	296.86	5.33	-44.34
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017819268	0	32	-1.0	-49.14	307.17	5.77	-43.37
CC1=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C2=CC(Cl)=CC=C2S1	REAL300017819269	0	35	-1.0	-56.96	325.89	6.77	-50.19
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CSC2=CC=C(Cl)C=C21	REAL300017819270	0	32	-1.0	-44.60	312.98	5.92	-38.68
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017819271	0	35	-1.0	-58.96	305.68	6.73	-52.23
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017819272	0	35	-1.0	-53.77	307.69	6.55	-47.22
COC1=CC(Br)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1Cl	REAL300017819273	0	33	-1.0	-42.51	318.07	4.47	-38.04
CN1C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C(=O)NCC(F)(F)F	REAL300017819274	0	40	-1.0	-57.25	361.16	3.67	-53.58
CCOC(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CN1C	REAL300017819275	0	39	-1.0	-62.92	334.87	4.88	-58.04
CCOC(=O)C1CC2=CC(S(=O)(=O)N3CCC3(C)C(=O)[O-])=CC=C2O1	REAL300017819276	0	43	-1.0	-54.29	364.33	6.05	-48.24
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1	REAL300017819277	0	35	-1.0	-56.63	315.84	1.35	-55.28
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O	REAL300017819278	0	38	-1.0	-52.89	347.12	3.77	-49.12
CN1N=CN=C1COC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819279	0	42	-1.0	-60.98	363.80	6.25	-54.73
CC1=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])SC2=CC=CC(F)=C12	REAL300017819280	0	35	-1.0	-61.05	313.27	6.69	-54.36
CC1(C(=O)[O-])CCN1S(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017819281	0	40	-1.0	-65.88	361.91	1.08	-64.80
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(F)C=C(C#N)C=C1F	REAL300017819282	0	30	-1.0	-42.88	290.25	4.86	-38.02
CC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1N(C)C	REAL300017819283	0	40	-1.0	-49.54	325.37	4.45	-45.09
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819284	0	34	-1.0	-43.16	311.27	5.66	-37.50
CSC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1Cl	REAL300017819285	0	33	-1.0	-52.24	306.01	5.27	-46.97
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N	REAL300017819286	0	32	-1.0	-49.30	301.36	4.70	-44.60
CC1(C(=O)[O-])CCN1S(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017819287	0	41	-1.0	-58.90	362.99	6.52	-52.38
CN(C)C1=CC=C(Br)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819288	0	37	-1.0	-46.11	324.10	5.02	-41.09
CC1=NN2C=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=NC2=C1Cl	REAL300017819289	0	34	-1.0	-54.55	317.06	4.50	-50.05
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819290	0	35	-1.0	-45.18	319.10	5.68	-39.50
CCC1=NN(C)C(CC)=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819291	0	41	-1.0	-46.45	339.64	4.74	-41.71
CCC1=NOC2=NC=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=C12	REAL300017819292	0	36	-1.0	-51.35	317.71	2.40	-48.95
CC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC([N+](=O)[O-])=C1F	REAL300017819293	0	34	-1.0	-54.02	303.83	5.13	-48.89
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1	REAL300017819294	0	35	-1.0	-50.11	317.88	6.68	-43.43
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819295	0	35	-1.0	-44.93	308.77	5.24	-39.69
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017819296	0	32	-1.0	-72.78	292.84	3.62	-69.16
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017819297	0	32	-1.0	-41.20	317.20	6.00	-35.20
CCS(=O)(=O)[N-]C1=CC(OC)=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819298	0	43	-2.0	-118.02	380.11	1.24	-116.78
CCS(=O)(=O)NC1=CC(OC)=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819298	1	44	-1.0	-57.83	371.81	1.95	-55.88
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O	REAL300017819299	0	37	-1.0	-49.30	326.97	2.49	-46.81
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017819300	0	28	-1.0	-40.01	283.15	3.13	-36.88
COC(=O)C1CCCCC1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819301	0	41	-1.0	-68.95	328.60	5.93	-63.02
COC(=O)C1(C2=CC=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=C2)CC1	REAL300017819302	0	42	-1.0	-47.59	359.29	6.82	-40.77
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=CC=C(Cl)C=C1C#N	REAL300017819303	0	33	-1.0	-43.38	318.88	5.67	-37.71
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017819304	0	35	-1.0	-47.09	319.38	1.82	-45.27
COC1=CC(Br)=C(F)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819305	0	33	-1.0	-51.63	308.80	4.45	-47.18
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017819306	0	38	-1.0	-68.11	324.12	7.76	-60.35
CCC1=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C(C(=O)OC)O1	REAL300017819307	0	38	-1.0	-56.09	323.98	3.79	-52.30
CC1(C(=O)[O-])CCN1S(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017819308	0	46	-1.0	-59.39	370.64	5.85	-53.54
COC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(C)=C1F	REAL300017819309	0	36	-1.0	-45.35	305.14	4.04	-41.31
CC1(C(=O)[O-])CCN1S(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017819310	0	49	-1.0	-68.53	380.61	5.69	-62.84
CC1(C(=O)[O-])CCN1S(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017819311	0	43	-1.0	-58.79	346.87	4.90	-53.89
CC1(C(=O)[O-])CCN1S(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017819312	0	40	-1.0	-64.00	361.28	4.81	-59.19
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819313	0	37	-1.0	-43.22	330.56	5.84	-37.38
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1(C#N)CCCCC1	REAL300017819314	0	39	-1.0	-71.23	316.93	4.93	-66.30
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017819315	0	38	-1.0	-44.75	316.27	5.42	-39.33
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCOC1	REAL300017819316	0	44	-1.0	-56.39	376.23	5.63	-50.76
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017819317	0	32	-1.0	-55.45	294.40	3.60	-51.85
COC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1F	REAL300017819318	0	33	-1.0	-47.27	285.76	3.15	-44.12
COCCOC1=CC=C(F)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819319	0	40	-1.0	-51.38	348.47	4.28	-47.10
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819320	0	43	-1.0	-60.83	378.93	5.23	-55.60
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017819321	0	43	-1.0	-59.31	373.05	7.37	-51.94
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Cl)=C(Br)C=C1F	REAL300017819322	0	29	-1.0	-45.24	295.64	5.04	-40.20
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N3CCC3(C)C(=O)[O-])=CC=C2O1	REAL300017819323	0	44	-1.0	-56.92	380.17	7.37	-49.55
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819324	0	41	-1.0	-68.75	342.40	6.72	-62.03
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017819325	0	29	-1.0	-42.76	284.75	4.86	-37.90
CC1=C(Cl)SC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819326	0	29	-1.0	-45.14	280.62	4.06	-41.08
COC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(F)=C1	REAL300017819327	0	33	-1.0	-56.41	291.51	4.04	-52.37
CC1=CC=C(C)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1[N+](=O)[O-]	REAL300017819328	0	37	-1.0	-69.91	315.18	7.11	-62.80
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017819329	0	35	-1.0	-59.81	317.37	6.46	-53.35
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017819330	0	39	-1.0	-39.95	341.75	6.73	-33.22
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819331	0	37	-1.0	-59.19	323.56	2.90	-56.29
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017819332	0	35	-1.0	-48.18	301.60	4.56	-43.62
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017819334	0	32	-1.0	-48.66	283.00	4.67	-43.99
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017819335	0	32	-1.0	-45.80	306.24	5.31	-40.49
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017819336	0	32	-1.0	-54.12	294.40	4.72	-49.40
CC1=CC(Br)=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819337	0	32	-1.0	-46.34	293.49	5.08	-41.26
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819338	0	40	-1.0	-69.65	336.93	2.87	-66.78
CSC1=CC=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819339	0	33	-1.0	-47.45	292.97	5.02	-42.43
CC(=O)NC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1Br	REAL300017819340	0	36	-1.0	-51.47	325.10	3.45	-48.02
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819341	0	40	-1.0	-56.29	326.02	3.63	-52.66
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017819342	0	41	-1.0	-65.18	354.85	3.83	-61.35
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1	REAL300017819343	0	35	-1.0	-56.30	336.85	2.80	-53.50
COC1=C(F)C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017819344	0	35	-1.0	-43.08	314.24	4.62	-38.46
COC(=O)NC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017819345	0	39	-1.0	-46.45	341.49	3.16	-43.29
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017819346	0	40	-1.0	-66.86	349.66	5.63	-61.23
COC(=O)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(OC)=C1	REAL300017819347	0	39	-1.0	-58.28	339.35	5.16	-53.12
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819348	0	32	-1.0	-41.22	297.53	5.29	-35.93
CC1=CC(C)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017819349	0	37	-1.0	-48.21	313.62	5.77	-42.44
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017819350	0	37	-1.0	-56.03	323.64	5.46	-50.57
CCS(=O)(=O)CCOC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819351	0	45	-1.0	-68.20	392.83	3.35	-64.85
CC1(C(=O)[O-])CCN1S(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017819352	0	35	-1.0	-44.39	301.37	0.52	-43.87
CN1C(=O)N(C)C2=CC(S(=O)(=O)N3CCC3(C)C(=O)[O-])=CC=C21	REAL300017819353	0	39	-1.0	-53.07	331.01	4.71	-48.36
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017819354	0	34	-1.0	-46.72	299.10	3.99	-42.73
COC1=CC(F)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(F)=C1	REAL300017819355	0	33	-1.0	-47.77	298.94	3.77	-44.00
CCOC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(C)=C1	REAL300017819356	0	39	-1.0	-44.99	322.35	4.93	-40.06
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819357	0	37	-1.0	-56.29	327.39	-0.03	-56.32
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819358	0	38	-1.0	-69.18	333.70	5.62	-63.56
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017819359	0	33	-1.0	-48.37	298.32	4.13	-44.24
CSC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819360	0	33	-1.0	-56.56	296.58	5.70	-50.86
CCCOC(=O)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819361	0	41	-1.0	-54.78	354.51	7.06	-47.72
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=C(C=C1Br)OCCO2	REAL300017819362	0	35	-1.0	-59.19	311.89	4.12	-55.07
CCC(=O)NC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819363	0	39	-1.0	-62.16	333.03	4.38	-57.78
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017819364	0	35	-1.0	-61.33	324.40	5.72	-55.61
CCN(CC1=CC=CC=C1)S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819365	0	40	-1.0	-42.01	332.28	5.81	-36.20
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017819366	0	28	-1.0	-43.65	274.71	2.89	-40.76
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017819367	0	35	-1.0	-50.15	302.74	3.72	-46.43
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017819368	0	34	-1.0	-54.12	286.08	4.16	-49.96
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017819369	0	41	-1.0	-58.23	353.42	5.91	-52.32
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017819370	0	29	-1.0	-56.04	276.96	4.35	-51.69
CC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C(F)(F)F	REAL300017819371	0	35	-1.0	-45.26	305.20	5.33	-39.93
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017819372	0	35	-1.0	-55.65	331.19	4.74	-50.91
CC1=NN(C)C2=NC=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=C12	REAL300017819373	0	37	-1.0	-47.89	317.17	3.52	-44.37
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017819374	0	32	-1.0	-42.04	310.37	5.59	-36.45
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1CCCN1C(=O)OCC1=CC=CC=C1	REAL300017819375	0	50	-1.0	-58.30	416.10	6.83	-51.47
CC1=NOC2=NC=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=C12	REAL300017819376	0	33	-1.0	-57.03	296.23	1.66	-55.37
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017819377	0	38	-1.0	-60.30	337.92	7.52	-52.78
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017819378	0	31	-1.0	-42.13	300.85	5.29	-36.84
COC(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C(C(=O)OC)S1	REAL300017819379	0	38	-1.0	-63.31	347.35	5.42	-57.89
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819380	0	35	-1.0	-67.17	312.47	5.79	-61.38
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=CC=CC=C1Cl	REAL300017819381	0	32	-1.0	-47.21	297.31	5.38	-41.83
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017819382	0	41	-1.0	-74.84	352.98	3.18	-71.66
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N3CCC3(C)C(=O)[O-])=CN=C2S1	REAL300017819383	0	43	-1.0	-54.64	380.89	6.31	-48.33
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017819384	0	36	-1.0	-41.95	329.71	4.71	-37.24
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017819385	0	29	-1.0	-41.85	291.89	5.14	-36.71
COC1=CC(OC)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1Br	REAL300017819386	0	37	-1.0	-47.67	338.46	3.84	-43.83
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N3CCC3(C)C(=O)[O-])=CN=C21	REAL300017819387	0	37	-1.0	-44.36	320.46	1.13	-43.23
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(COCC(F)(F)C(F)F)=C1	REAL300017819388	0	42	-1.0	-57.45	371.90	5.98	-51.47
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819389	0	34	-2.0	-106.93	304.37	5.23	-101.70
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017819390	0	31	-2.0	-120.11	301.18	5.74	-114.37
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017819391	0	38	-2.0	-100.96	341.31	3.82	-97.14
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819392	0	39	-2.0	-96.85	339.45	6.27	-90.58
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819393	0	38	-2.0	-104.11	330.32	5.74	-98.37
COC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1CC(=O)[O-]	REAL300017819394	0	38	-2.0	-106.63	329.66	4.49	-102.14
CC1=CC(C)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017819395	0	37	-2.0	-116.28	313.78	5.70	-110.58
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819396	0	35	-2.0	-113.52	307.79	3.24	-110.28
COC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017819397	0	39	-2.0	-103.65	336.60	4.15	-99.50
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017819398	0	42	-2.0	-95.49	367.08	5.62	-89.87
CCOC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017819399	0	38	-2.0	-111.02	334.07	6.22	-104.80
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1	REAL300017819400	0	28	-2.0	-112.21	291.35	4.73	-107.48
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017819401	0	28	-2.0	-126.67	271.38	3.41	-123.26
CC1=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017819402	0	31	-2.0	-123.83	285.07	3.60	-120.23
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017819403	0	37	-2.0	-110.83	321.41	4.15	-106.68
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017819404	0	41	-2.0	-97.62	358.97	5.61	-92.01
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017819405	0	35	-2.0	-103.50	326.38	5.18	-98.32
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(Cl)=C1	REAL300017819406	0	41	-2.0	-97.61	368.78	6.10	-91.51
CC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017819407	0	38	-2.0	-103.66	330.35	5.35	-98.31
CC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017819408	0	44	-2.0	-101.41	372.79	6.28	-95.13
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017819409	0	31	-2.0	-97.82	312.61	6.10	-91.72
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017819410	0	31	-2.0	-114.31	306.23	5.33	-108.98
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1	REAL300017819411	0	28	-2.0	-105.89	295.16	4.29	-101.60
CC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017819412	0	37	-2.0	-114.46	318.24	5.81	-108.65
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819413	0	34	-2.0	-105.33	299.35	5.28	-100.05
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017819414	0	31	-2.0	-123.19	300.54	4.98	-118.21
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017819415	0	31	-2.0	-121.41	285.65	4.44	-116.97
CC1=C(C(=O)[O-])C=C(Br)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819416	0	34	-2.0	-104.18	316.25	5.69	-98.49
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017819417	0	31	-2.0	-99.39	293.90	5.60	-93.79
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017819418	0	31	-2.0	-109.85	283.69	4.41	-105.44
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819419	0	34	-2.0	-107.92	313.13	5.62	-102.30
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017819420	0	31	-2.0	-99.33	305.64	5.78	-93.55
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017819421	0	31	-2.0	-97.19	303.29	5.69	-91.50
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1F	REAL300017819422	0	34	-2.0	-121.84	308.14	5.16	-116.68
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1Br	REAL300017819423	0	34	-2.0	-123.31	311.24	5.54	-117.77
CCOC(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1F	REAL300017819424	0	38	-1.0	-51.32	331.93	5.42	-45.90
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017819425	0	37	-1.0	-67.74	326.03	4.94	-62.80
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017819426	0	29	-1.0	-42.17	277.00	4.58	-37.59
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819427	0	48	-1.0	-70.27	384.02	7.97	-62.30
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017819428	0	32	-1.0	-47.30	310.81	5.82	-41.48
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017819429	0	30	-1.0	-52.89	286.27	5.43	-47.46
CC(=O)NC1=CC(F)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1Cl	REAL300017819430	0	36	-1.0	-52.58	329.66	3.49	-49.09
CC1CC2=CC(S(=O)(=O)N3CCC3(C)C(=O)[O-])=CC=C2O1	REAL300017819431	0	37	-1.0	-50.56	307.69	4.40	-46.16
COC1=CC(Cl)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1Cl	REAL300017819432	0	33	-1.0	-42.78	315.99	4.38	-38.40
CCC1=CC=CC(CC)=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819433	0	41	-1.0	-43.64	309.97	6.89	-36.75
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819434	0	41	-1.0	-55.30	342.53	2.75	-52.55
COC(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CS1	REAL300017819435	0	32	-1.0	-58.42	298.49	3.50	-54.92
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819436	0	38	-1.0	-46.21	341.39	6.18	-40.03
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017819437	0	40	-1.0	-51.98	356.25	7.16	-44.82
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017819438	0	35	-1.0	-56.52	324.78	4.68	-51.84
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017819439	0	35	-1.0	-55.26	341.51	5.20	-50.06
COC(=O)C1=CC=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1C	REAL300017819440	0	38	-1.0	-46.98	320.72	5.12	-41.86
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017819441	0	31	-1.0	-49.81	300.30	5.10	-44.71
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819442	0	33	-1.0	-52.57	314.84	4.78	-47.79
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819443	0	41	-1.0	-55.83	332.54	5.08	-50.75
CCOC(=O)N1CCC(S(=O)(=O)N2CCC2(C)C(=O)[O-])CC1	REAL300017819444	0	43	-1.0	-51.29	348.37	4.12	-47.17
CC1=NC(C2=CC=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=C2)=CO1	REAL300017819445	0	38	-1.0	-59.58	332.77	3.75	-55.83
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017819446	0	28	-1.0	-50.03	283.52	3.77	-46.26
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017819447	0	37	-1.0	-51.36	304.48	4.43	-46.93
COC1=CC=C(Cl)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819448	0	33	-1.0	-45.90	300.05	3.81	-42.09
COC(=O)C1=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C2=CC=CC=C2S1	REAL300017819449	0	38	-1.0	-54.15	326.51	6.47	-47.68
CC1(C(=O)[O-])CCN1S(=O)(=O)C1CCN(C(=O)OCC2=CC=CC=C2)CC1	REAL300017819450	0	50	-1.0	-51.73	408.28	7.17	-44.56
CC1(C(=O)[O-])CCN1S(=O)(=O)C1CCCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017819451	0	50	-1.0	-59.81	416.06	7.05	-52.76
COC(=O)CC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819452	0	38	-1.0	-64.22	333.34	6.13	-58.09
CC1=CC=C(N2C=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=N2)C=C1	REAL300017819453	0	39	-1.0	-50.65	333.89	5.57	-45.08
CC1(C(=O)[O-])CCN1S(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017819454	0	47	-1.0	-60.01	396.25	6.78	-53.23
CC1(C(=O)[O-])CCN1S(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017819455	0	47	-1.0	-62.88	402.00	6.17	-56.71
CC1(C(=O)[O-])CCN1S(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017819456	0	44	-1.0	-45.57	383.61	5.55	-40.02
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])S1	REAL300017819457	0	31	-1.0	-55.61	289.81	4.17	-51.44
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=C21	REAL300017819458	0	40	-1.0	-80.76	335.30	5.71	-75.05
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017819459	0	29	-1.0	-45.22	280.58	4.74	-40.48
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017819460	0	29	-1.0	-47.54	286.94	4.87	-42.67
COC1=CC(C)=CC(C)=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819461	0	39	-1.0	-60.34	320.85	5.65	-54.69
COC(=O)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1F	REAL300017819462	0	35	-1.0	-54.86	310.11	4.49	-50.37
COC1=CC=C(Cl)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819463	0	33	-1.0	-41.12	296.41	4.93	-36.19
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017819464	0	30	-1.0	-41.59	291.25	4.70	-36.89
COC1=CC(C)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1Cl	REAL300017819465	0	36	-1.0	-45.11	316.04	4.48	-40.63
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])S1	REAL300017819466	0	35	-1.0	-52.75	338.23	4.81	-47.94
CC(=O)NC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1F	REAL300017819467	0	36	-1.0	-52.97	311.70	2.83	-50.14
COC1=CC(Cl)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1OC	REAL300017819468	0	37	-1.0	-45.39	329.18	3.73	-41.66
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017819469	0	33	-1.0	-52.25	296.27	3.44	-48.81
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017819470	0	32	-1.0	-41.64	295.14	4.86	-36.78
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C	REAL300017819471	0	40	-1.0	-51.00	342.09	0.89	-50.11
CCOC(=O)C1=CC2=CC(S(=O)(=O)N3CCC3(C)C(=O)[O-])=CC=C2S1	REAL300017819472	0	41	-1.0	-47.78	365.39	6.86	-40.92
COC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(Br)=C1	REAL300017819473	0	33	-1.0	-55.28	297.05	4.42	-50.86
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017819474	0	34	-1.0	-60.80	307.57	-0.66	-61.46
CC1=CC2=C(C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-])OCO2	REAL300017819475	0	35	-1.0	-46.16	297.00	3.38	-42.78
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=CC(Br)=CC=C2OC1	REAL300017819476	0	35	-1.0	-43.87	322.89	5.19	-38.68
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819477	0	35	-1.0	-47.48	310.50	5.26	-42.22
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017819478	0	29	-1.0	-52.50	282.29	5.56	-46.94
CC1=CC(F)=CC(C)=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819479	0	35	-1.0	-41.50	291.64	5.69	-35.81
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017819480	0	29	-1.0	-41.56	289.37	5.14	-36.42
COC1=CC2=C(C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-])OCC(=O)N2	REAL300017819481	0	39	-1.0	-48.60	339.27	1.09	-47.51
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017819482	0	30	-1.0	-61.08	275.18	2.78	-58.30
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017819483	0	29	-1.0	-61.57	276.01	5.16	-56.41
COC(=O)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1OC	REAL300017819484	0	39	-1.0	-51.27	332.01	4.49	-46.78
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017819485	0	33	-1.0	-50.70	302.02	1.08	-49.62
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C2OC(C)(C)CC2=CC=C1	REAL300017819486	0	40	-1.0	-56.12	332.52	5.19	-50.93
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017819487	0	33	-1.0	-40.72	307.47	4.99	-35.73
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017819488	0	31	-2.0	-103.18	311.39	5.46	-97.72
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819489	0	35	-2.0	-100.79	307.98	4.97	-95.82
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017819490	0	32	-2.0	-133.24	288.03	2.42	-130.82
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017819491	0	35	-2.0	-106.09	316.30	6.53	-99.56
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017819492	0	31	-2.0	-106.12	301.02	5.18	-100.94
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017819493	0	37	-2.0	-103.86	328.41	6.83	-97.03
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017819494	0	31	-2.0	-102.55	284.07	4.29	-98.26
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017819495	0	34	-2.0	-107.44	307.01	6.02	-101.42
COC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017819496	0	35	-2.0	-107.37	306.49	4.44	-102.93
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017819497	0	35	-2.0	-103.28	315.92	5.52	-97.76
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017819498	0	35	-2.0	-106.63	316.56	4.70	-101.93
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017819499	0	31	-2.0	-99.21	290.46	5.31	-93.90
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017819500	0	31	-2.0	-105.43	291.67	4.76	-100.67
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819501	0	34	-2.0	-107.35	307.44	5.16	-102.19
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017819502	0	39	-2.0	-103.42	348.58	6.65	-96.77
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017819503	0	31	-2.0	-111.11	294.20	4.59	-106.52
CC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017819504	0	37	-2.0	-106.16	316.67	5.56	-100.60
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017819505	0	33	-2.0	-96.21	313.13	5.92	-90.29
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1Br	REAL300017819506	0	31	-2.0	-119.57	297.67	5.02	-114.55
COC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017819507	0	35	-2.0	-107.15	318.27	4.95	-102.20
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017819508	0	31	-2.0	-104.37	295.40	4.85	-99.52
CC1=C(Br)C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017819509	0	34	-2.0	-100.56	317.10	5.52	-95.04
CC1=C(Br)C=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819510	0	34	-2.0	-108.38	317.17	5.71	-102.67
CC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017819511	0	34	-2.0	-132.73	304.07	5.02	-127.71
CC1=CC(F)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017819512	0	34	-2.0	-104.19	303.89	4.93	-99.26
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1Cl	REAL300017819513	0	34	-2.0	-122.90	309.67	5.45	-117.45
CC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017819514	0	34	-2.0	-130.11	310.47	5.33	-124.78
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819515	0	34	-2.0	-103.88	311.68	5.59	-98.29
COC1=CC(Cl)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017819516	0	35	-2.0	-127.78	318.30	4.97	-122.81
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017819517	0	35	-2.0	-99.29	329.52	5.56	-93.73
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017819518	0	33	-2.0	-105.06	304.44	6.33	-98.73
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017819519	0	28	-2.0	-110.78	272.54	3.56	-107.22
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017819520	0	34	-2.0	-103.96	301.45	5.13	-98.83
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017819521	0	33	-2.0	-135.40	305.78	5.45	-129.95
CC1=CC(C)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(C)=C1CC(=O)[O-]	REAL300017819522	0	43	-2.0	-103.73	348.20	7.87	-95.86
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017819523	0	33	-2.0	-114.30	304.37	6.25	-108.05
CC(C)(C)C1=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C(C(=O)[O-])S1	REAL300017819524	0	40	-2.0	-102.54	342.38	6.59	-95.95
CC1=C(Cl)C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017819525	0	34	-2.0	-100.43	312.99	5.43	-95.00
CC1=C(F)C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017819526	0	34	-2.0	-100.39	304.18	5.04	-95.35
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017819527	0	37	-2.0	-142.57	320.14	6.51	-136.06
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017819528	0	30	-1.0	-45.44	283.79	4.64	-40.80
COC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C(=O)N(C)C	REAL300017819529	0	43	-1.0	-51.89	349.44	4.06	-47.83
CC1CC2=CC(S(=O)(=O)N3CCC3(C)C(=O)[O-])=CC(Cl)=C2O1	REAL300017819530	0	37	-1.0	-58.34	330.21	5.80	-52.54
CC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017819531	0	34	-1.0	-44.76	294.98	4.99	-39.77
CCOC(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017819532	0	43	-1.0	-43.26	365.72	6.42	-36.84
CC1=CC=C(Br)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819533	0	32	-1.0	-44.46	294.06	5.28	-39.18
COC(=O)C1=COC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819534	0	32	-1.0	-58.28	296.27	3.43	-54.85
COC1=CC=CC=C1N1C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=N1	REAL300017819535	0	40	-1.0	-60.26	339.59	4.53	-55.73
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017819536	0	31	-1.0	-50.43	282.87	3.31	-47.12
CC(=O)N(C)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819537	0	39	-1.0	-61.72	334.62	5.34	-56.38
CC(=O)NC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1C	REAL300017819538	0	39	-1.0	-59.02	325.70	3.59	-55.43
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017819539	0	34	-1.0	-67.93	303.29	4.79	-63.14
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017819540	0	35	-1.0	-50.18	297.17	1.67	-48.51
CN1CCCC2=CC=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=C21	REAL300017819541	0	41	-1.0	-58.97	330.69	5.23	-53.74
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017819542	0	31	-1.0	-49.02	286.31	3.04	-45.98
CC1=CC=C(Cl)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819543	0	32	-1.0	-44.81	292.01	5.18	-39.63
COC1=CC=CC(OC)=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819544	0	37	-1.0	-52.51	314.93	4.69	-47.82
CC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CN=C1Cl	REAL300017819545	0	31	-1.0	-51.79	287.08	3.91	-47.88
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017819546	0	35	-1.0	-48.73	302.18	2.86	-45.87
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017819547	0	28	-1.0	-53.93	272.41	3.58	-50.35
CC(C)(C)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])S1	REAL300017819548	0	38	-1.0	-55.81	334.84	5.62	-50.19
COC1=CC(OC)=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819549	0	37	-1.0	-54.71	309.80	2.40	-52.31
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017819550	0	30	-1.0	-42.10	291.35	4.92	-37.18
CN1C=NC2=CC(S(=O)(=O)N3CCC3(C)C(=O)[O-])=CC=C21	REAL300017819551	0	35	-1.0	-54.61	299.00	5.17	-49.44
CC1=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017819552	0	37	-1.0	-66.75	303.31	6.01	-60.74
CCC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1CC	REAL300017819553	0	41	-1.0	-51.38	327.77	6.37	-45.01
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819554	0	37	-1.0	-40.69	313.51	6.29	-34.40
CC1=CC=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1Cl	REAL300017819555	0	32	-1.0	-45.17	289.36	5.11	-40.06
COC(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C(C)O1	REAL300017819556	0	35	-1.0	-46.46	317.95	3.61	-42.85
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Cl)=CN=C1N	REAL300017819557	0	30	-1.0	-44.23	279.69	1.88	-42.35
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017819558	0	35	-1.0	-70.18	313.31	5.40	-64.78
COC(=O)C1=NSC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819559	0	31	-1.0	-47.23	287.48	2.49	-44.74
COC(=O)C1=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])SC=N1	REAL300017819560	0	31	-1.0	-56.50	299.33	1.67	-54.83
CC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC(C)=C1F	REAL300017819561	0	35	-1.0	-52.65	308.83	5.31	-47.34
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017819562	0	37	-1.0	-53.93	310.34	2.27	-51.66
CC1(C(=O)[O-])CCN1S(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017819563	0	40	-1.0	-57.98	320.23	2.74	-55.24
COC(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CN1C	REAL300017819564	0	36	-1.0	-48.21	313.08	3.87	-44.34
CC(C)C(=O)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819565	0	40	-1.0	-55.76	339.00	6.52	-49.24
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017819566	0	32	-1.0	-60.64	307.71	5.28	-55.36
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017819567	0	32	-1.0	-40.28	306.36	5.49	-34.79
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017819568	0	29	-1.0	-59.83	274.95	4.67	-55.16
COC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CN=C1Cl	REAL300017819569	0	32	-1.0	-50.75	297.28	2.65	-48.10
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL300017819570	0	33	-1.0	-63.44	311.82	5.16	-58.28
COC(=O)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=N1	REAL300017819571	0	34	-1.0	-46.49	301.57	2.64	-43.85
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017819572	0	28	-1.0	-55.61	275.08	3.93	-51.68
COC1=CC(C#N)=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819573	0	34	-1.0	-57.88	305.40	4.90	-52.98
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819574	0	35	-1.0	-53.87	322.30	4.97	-48.90
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017819575	0	32	-1.0	-42.36	302.17	2.02	-40.34
CCOC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=N1	REAL300017819576	0	35	-1.0	-50.12	299.81	1.35	-48.77
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300017819577	0	38	-1.0	-71.72	341.41	2.88	-68.84
CC(=O)NC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1F	REAL300017819578	0	36	-1.0	-60.23	312.82	2.83	-57.40
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=C21	REAL300017819579	0	43	-1.0	-70.03	342.41	5.41	-64.62
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819580	0	35	-1.0	-41.13	310.11	5.72	-35.41
CCN(CC)S(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819581	0	46	-1.0	-51.03	387.56	3.51	-47.52
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819582	0	39	-1.0	-49.05	340.38	1.93	-47.12
CC(=O)N1CCC2=CC=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=C2CC1	REAL300017819583	0	46	-1.0	-51.20	363.54	5.75	-45.45
COC(=O)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C(F)(F)F	REAL300017819584	0	38	-1.0	-53.99	335.65	5.27	-48.72
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819585	0	38	-1.0	-44.76	330.82	6.44	-38.32
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017819586	0	32	-1.0	-52.62	288.53	5.20	-47.42
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017819587	0	32	-1.0	-53.81	292.44	6.35	-47.46
COCCNC(=O)C1=CC=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819588	0	43	-1.0	-52.87	362.34	2.01	-50.86
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819589	0	42	-1.0	-44.16	356.16	6.00	-38.16
CCOC(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1C	REAL300017819590	0	41	-1.0	-47.25	343.46	5.91	-41.34
CCOC(=O)CC1=CC=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819591	0	41	-1.0	-55.50	349.64	6.15	-49.35
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1OC	REAL300017819592	0	40	-1.0	-60.64	354.87	4.05	-56.59
CCOC(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C(F)C=C1C	REAL300017819593	0	41	-1.0	-55.79	348.26	5.86	-49.93
CC1(C(=O)[O-])CCN1S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017819594	0	35	-1.0	-43.99	321.99	6.21	-37.78
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819595	0	38	-1.0	-59.98	332.26	5.31	-54.67
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017819596	0	39	-1.0	-56.41	324.97	7.22	-49.19
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819597	0	43	-1.0	-58.80	375.53	2.47	-56.33
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=CC=CC=C1Br	REAL300017819598	0	32	-1.0	-46.76	300.57	5.50	-41.26
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CN1C	REAL300017819599	0	41	-1.0	-55.98	358.49	5.93	-50.05
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017819600	0	33	-1.0	-59.60	305.99	4.90	-54.70
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017819601	0	32	-1.0	-56.87	288.57	5.55	-51.32
CC1=NC(Cl)=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819602	0	31	-1.0	-47.08	276.56	3.13	-43.95
CC1=NC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C(Br)N1C	REAL300017819603	0	32	-1.0	-60.42	302.55	3.45	-56.97
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017819604	0	30	-1.0	-50.02	279.85	3.54	-46.48
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819605	0	42	-1.0	-53.28	344.76	4.68	-48.60
COC(=O)C1=CC(Br)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])S1	REAL300017819606	0	32	-1.0	-47.20	322.31	4.37	-42.83
COC(=O)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(F)=C1	REAL300017819607	0	35	-1.0	-54.30	316.78	5.40	-48.90
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819608	0	40	-1.0	-56.84	351.93	3.31	-53.53
CC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C(=O)OC(C)C	REAL300017819609	0	44	-1.0	-47.60	363.73	6.63	-40.97
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819610	0	41	-1.0	-61.20	360.05	3.90	-57.30
COCCOC1=C(Cl)C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1Cl	REAL300017819611	0	40	-1.0	-51.68	382.81	4.71	-46.97
COC(=O)C1(CS(=O)(=O)N2CCC2(C)C(=O)[O-])CCCC1	REAL300017819612	0	41	-1.0	-56.13	331.18	5.22	-50.91
COCC1=CC(Cl)=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819613	0	36	-1.0	-49.58	322.59	4.03	-45.55
CC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1C(F)(F)F	REAL300017819614	0	35	-1.0	-46.44	305.19	5.32	-41.12
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017819615	0	40	-1.0	-48.56	356.25	7.17	-41.39
COC(=O)CC1=CC=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819616	0	38	-1.0	-55.89	327.77	5.23	-50.66
CC1(C(=O)[O-])CCN1S(=O)(=O)CCC1=CC=CC=C1Br	REAL300017819617	0	35	-1.0	-43.78	321.40	6.14	-37.64
COC(=O)C1(CS(=O)(=O)N2CCC2(C)C(=O)[O-])CCC1	REAL300017819618	0	38	-1.0	-67.98	324.17	4.39	-63.59
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017819619	0	29	-1.0	-45.76	284.46	4.07	-41.69
CC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1I	REAL300017819620	0	32	-1.0	-46.87	296.17	5.43	-41.44
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819621	0	42	-1.0	-51.87	360.63	4.17	-47.70
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819622	0	45	-1.0	-58.85	388.19	5.98	-52.87
COC(=O)C1(CS(=O)(=O)N2CCC2(C)C(=O)[O-])CCCCC1	REAL300017819623	0	44	-1.0	-67.26	337.59	6.56	-60.70
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819624	0	37	-1.0	-62.18	328.55	5.02	-57.16
CN1C=C([N+](=O)[O-])C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=N1	REAL300017819625	0	31	-1.0	-65.16	283.48	3.69	-61.47
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)N1CCC1(C)C(=O)[O-])=C2	REAL300017819626	0	42	-1.0	-54.03	350.58	7.64	-46.39
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017819627	0	32	-1.0	-46.36	315.40	5.95	-40.41
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017819628	0	32	-1.0	-47.22	306.28	5.54	-41.68
COC1=CC=C(Br)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1F	REAL300017819629	0	33	-1.0	-60.91	307.64	4.12	-56.79
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819630	0	39	-1.0	-42.28	334.58	6.52	-35.76
CC1(C(=O)[O-])CCN1S(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017819631	0	33	-1.0	-47.01	307.06	5.81	-41.20
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017819632	0	31	-2.0	-94.08	294.71	4.36	-89.72
CC1=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C(C(N)=O)O1	REAL300017819633	0	33	-1.0	-61.07	293.16	-0.49	-61.56
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1OC	REAL300017819634	0	42	-2.0	-106.88	366.54	5.22	-101.66
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819635	0	35	-2.0	-106.00	313.02	5.06	-100.94
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017819636	0	31	-2.0	-111.45	282.24	4.25	-107.20
CC1(C(=O)[O-])CCN1S(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017819637	0	38	-1.0	-47.15	322.12	4.94	-42.21
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CSC=C1C(F)F	REAL300017819638	0	29	-1.0	-65.97	280.24	4.10	-61.87
CC1(C(=O)[O-])CCN1S(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017819639	0	35	-1.0	-44.81	311.67	5.77	-39.04
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819640	0	45	-1.0	-57.10	371.59	6.78	-50.32
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017819641	0	34	-1.0	-49.59	293.88	4.45	-45.14
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N3CCC3(C)C(=O)[O-])=CC=C21	REAL300017819642	0	49	-1.0	-58.09	375.96	6.22	-51.87
COC(=O)C1=CN(C)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819643	0	36	-1.0	-65.51	316.95	4.96	-60.55
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1	REAL300017819644	0	43	-1.0	-58.23	352.03	4.77	-53.46
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017819645	0	44	-1.0	-60.47	361.42	6.45	-54.02
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=C21	REAL300017819646	0	43	-1.0	-73.88	351.58	5.76	-68.12
CSC1=CC=C(OC2=CC=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=C2)C=C1	REAL300017819647	0	44	-1.0	-49.24	379.71	7.67	-41.57
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017819648	0	39	-1.0	-50.75	325.81	4.43	-46.32
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017819649	0	33	-3.0	-198.70	307.67	4.93	-193.77
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819650	0	35	-2.0	-114.33	317.67	3.73	-110.60
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017819651	0	31	-3.0	-198.22	294.91	3.23	-194.99
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017819651	1	32	-2.0	-110.69	300.21	2.28	-108.41
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017819652	0	30	-2.0	-116.63	281.06	3.37	-113.26
CC1=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(C(=O)[O-])=NN1	REAL300017819653	0	31	-2.0	-116.67	277.35	2.27	-114.40
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819654	0	34	-2.0	-113.32	303.54	5.23	-108.09
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017819655	0	28	-2.0	-112.75	281.95	3.42	-109.33
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017819656	0	35	-1.0	-47.65	327.78	5.09	-42.56
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017819657	0	35	-1.0	-47.88	301.52	1.04	-46.84
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(Br)C=CO1	REAL300017819658	0	26	-1.0	-58.31	260.49	3.29	-55.02
COC1=C(F)C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1F	REAL300017819659	0	33	-1.0	-50.37	307.72	3.52	-46.85
COC1=CC(F)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1F	REAL300017819660	0	33	-1.0	-55.34	291.33	3.10	-52.24
CCCCCOC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C(C)C	REAL300017819661	0	54	-1.0	-49.49	425.22	8.42	-41.07
COC1=CC(C(C)C)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C	REAL300017819662	0	45	-1.0	-48.46	356.51	5.83	-42.63
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819663	0	39	-1.0	-42.20	325.39	5.85	-36.35
CCOCCOC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C(C)C	REAL300017819664	0	52	-1.0	-60.47	421.91	7.16	-53.31
CC1CC2=CC=CC(S(=O)(=O)N3CCC3(C)C(=O)[O-])=C2O1	REAL300017819665	0	37	-1.0	-50.50	317.54	4.65	-45.85
CC(C)(C)C1=NC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])S1	REAL300017819666	0	37	-1.0	-53.35	330.46	3.65	-49.70
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1	REAL300017819667	0	37	-1.0	-58.75	330.03	6.20	-52.55
COC1=C(F)C=CC(F)=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819668	0	33	-1.0	-56.79	295.34	4.55	-52.24
CC1=C(Br)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C(C)S1	REAL300017819669	0	32	-1.0	-55.89	304.17	5.43	-50.46
CC1=CC(Cl)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(Br)=C1	REAL300017819670	0	32	-1.0	-56.35	304.55	6.73	-49.62
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=C21	REAL300017819671	0	46	-1.0	-69.58	359.43	5.87	-63.71
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017819672	0	35	-1.0	-59.43	307.64	4.35	-55.08
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=C21	REAL300017819673	0	43	-1.0	-60.40	350.31	5.44	-54.96
CN1N=C(Br)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819674	0	29	-1.0	-48.87	282.72	2.16	-46.71
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017819675	0	31	-1.0	-45.20	284.73	2.89	-42.31
CC1=NN2C=CC=NC2=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819676	0	34	-1.0	-64.90	296.13	3.42	-61.48
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017819677	0	33	-1.0	-56.00	316.60	4.49	-51.51
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017819678	0	32	-1.0	-51.85	290.40	5.27	-46.58
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017819679	0	33	-1.0	-46.12	307.00	4.45	-41.67
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017819680	0	32	-1.0	-71.99	300.91	4.26	-67.73
CC1=CC(C)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(C)=C1F	REAL300017819681	0	38	-1.0	-52.55	307.47	6.00	-46.55
COC1=CC=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1OC	REAL300017819682	0	37	-1.0	-59.35	313.44	4.48	-54.87
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017819683	0	38	-1.0	-66.29	319.08	1.02	-65.27
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(Br)C(C#N)=C1	REAL300017819684	0	30	-1.0	-49.38	291.33	4.69	-44.69
COC1=CC=C(F)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1OC	REAL300017819685	0	37	-1.0	-59.86	318.26	4.22	-55.64
COC(=O)C1=C(Br)OC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819686	0	32	-1.0	-51.41	320.42	3.36	-48.05
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(I)S1	REAL300017819687	0	26	-1.0	-46.22	272.07	4.07	-42.15
CN1C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(C2CCCC2)=N1	REAL300017819688	0	42	-1.0	-51.79	339.41	4.68	-47.11
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(C#N)SC2=CC=CC=C21	REAL300017819689	0	33	-1.0	-67.81	310.33	5.95	-61.86
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1	REAL300017819690	0	35	-2.0	-99.96	322.99	4.91	-95.05
CC1(C(=O)[O-])CCN1C(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017819691	0	31	-1.0	-53.96	294.86	8.24	-45.72
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017819692	0	33	-1.0	-60.02	295.62	4.26	-55.76
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017819693	0	33	-1.0	-58.34	316.68	4.50	-53.84
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017819694	0	32	-1.0	-65.61	288.73	3.28	-62.33
CN1N=NC2=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=CC=C21	REAL300017819695	0	34	-1.0	-69.01	295.37	2.79	-66.22
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017819696	0	29	-2.0	-102.88	292.45	3.59	-99.29
CC1=CC(C)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1Br	REAL300017819697	0	35	-1.0	-43.90	310.55	5.89	-38.01
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017819698	0	35	-1.0	-43.40	324.14	5.19	-38.21
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017819699	0	32	-1.0	-46.86	293.96	4.44	-42.42
CN1C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(C2CCC2)=N1	REAL300017819700	0	39	-1.0	-51.75	322.98	4.21	-47.54
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819701	0	47	-1.0	-48.24	367.40	7.72	-40.52
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017819702	0	35	-1.0	-44.55	322.03	5.68	-38.87
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017819703	0	39	-1.0	-47.60	325.89	4.43	-43.17
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017819704	0	33	-1.0	-60.30	293.14	5.89	-54.41
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017819705	0	40	-1.0	-46.15	358.81	6.90	-39.25
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819706	0	42	-1.0	-65.30	346.18	3.08	-62.22
COC1=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017819707	0	38	-1.0	-77.34	321.57	5.74	-71.60
COC(=O)C1=NN(C)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819708	0	35	-1.0	-52.78	317.07	2.38	-50.40
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017819709	0	33	-1.0	-44.60	307.27	5.15	-39.45
COC(=O)C1=CC2=CC=C(S(=O)(=O)N3CCC3(C)C(=O)[O-])C=C2C=C1	REAL300017819710	0	41	-1.0	-53.52	351.36	6.71	-46.81
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(C(F)(F)CC(F)(F)F)=C1	REAL300017819711	0	38	-1.0	-47.86	339.84	6.40	-41.46
CC(C)(C)N1N=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819712	0	38	-1.0	-48.42	300.83	3.34	-45.08
CC(C)(C)N1C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=N1	REAL300017819713	0	38	-1.0	-48.59	316.43	3.50	-45.09
CC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CN=C1C(F)(F)F	REAL300017819714	0	34	-1.0	-50.71	307.35	4.51	-46.20
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017819715	0	32	-1.0	-45.42	295.93	4.86	-40.56
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017819716	0	29	-1.0	-41.33	273.49	4.20	-37.13
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017819717	0	29	-1.0	-49.41	282.97	3.91	-45.50
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017819718	0	32	-1.0	-41.97	302.72	5.22	-36.75
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017819719	0	32	-1.0	-60.63	279.71	5.40	-55.23
CCCC(=O)C1=CC=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819720	0	40	-1.0	-51.76	335.38	5.85	-45.91
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017819721	0	40	-1.0	-45.63	324.03	7.03	-38.60
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C	REAL300017819722	0	39	-1.0	-47.20	330.98	5.49	-41.71
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017819723	0	35	-1.0	-43.97	318.33	5.09	-38.88
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F	REAL300017819724	0	34	-1.0	-38.22	308.21	5.02	-33.20
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819725	0	39	-1.0	-54.99	352.58	5.45	-49.54
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017819726	0	38	-1.0	-59.68	324.94	3.76	-55.92
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017819727	0	29	-1.0	-41.72	273.82	4.04	-37.68
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017819728	0	32	-1.0	-54.65	282.09	5.90	-48.75
COC(=O)C1=C(C)SC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819729	0	35	-1.0	-50.91	316.62	4.15	-46.76
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017819730	0	36	-1.0	-57.70	304.86	5.83	-51.87
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=C(Br)C=NC=C2S1	REAL300017819731	0	31	-1.0	-48.01	305.90	4.05	-43.96
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017819732	0	39	-1.0	-51.05	319.10	4.69	-46.36
CCC(C)N1N=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819733	0	38	-1.0	-51.88	323.54	3.84	-48.04
CNC(=O)NC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819734	0	38	-1.0	-62.78	327.60	2.19	-60.59
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(S(C)(=O)=O)=CS1	REAL300017819735	0	32	-1.0	-62.26	310.34	1.19	-61.07
CN(C1CCCCCC1)S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819736	0	43	-1.0	-56.53	324.14	5.59	-50.94
COC1=CC(F)=C(F)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819737	0	33	-1.0	-51.49	294.50	3.91	-47.58
CN1C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(C2CCOCC2)=N1	REAL300017819738	0	43	-1.0	-55.71	358.26	3.01	-52.70
CC(F)(F)C1=CC=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819739	0	35	-1.0	-47.81	304.03	5.34	-42.47
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017819740	0	33	-1.0	-50.17	290.07	3.38	-46.79
CC1(C(=O)[O-])CCN1S(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017819741	0	44	-1.0	-48.46	345.78	6.40	-42.06
CC1=CC(C)=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C2=NC=CC=C12	REAL300017819742	0	40	-1.0	-56.45	329.66	6.31	-50.14
CC1(C(=O)[O-])CCN1S(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017819743	0	37	-1.0	-57.20	317.27	4.11	-53.09
CCOCC1=CC=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819744	0	39	-1.0	-51.13	327.74	4.49	-46.64
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=C(Br)C=CC=C2S1	REAL300017819745	0	32	-1.0	-55.53	321.07	5.99	-49.54
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017819746	0	31	-2.0	-104.75	290.62	4.53	-100.22
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1	REAL300017819747	0	31	-2.0	-98.79	295.76	5.34	-93.45
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819748	0	39	-1.0	-52.18	341.48	5.17	-47.01
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017819749	0	42	-1.0	-53.90	338.25	4.72	-49.18
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017819750	0	40	-1.0	-50.27	339.53	6.66	-43.61
CC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC(C)=C1Br	REAL300017819751	0	35	-1.0	-52.97	319.49	5.73	-47.24
CCN1N=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1Cl	REAL300017819752	0	32	-1.0	-50.38	295.02	2.76	-47.62
CC1(C(=O)[O-])CCN1S(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017819753	0	33	-1.0	-46.84	311.08	5.89	-40.95
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)N1CCC1(C)C(=O)[O-])=C2	REAL300017819754	0	35	-1.0	-53.81	346.88	5.21	-48.60
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017819755	0	29	-1.0	-43.60	290.76	5.09	-38.51
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017819756	0	31	-1.0	-54.02	291.25	2.93	-51.09
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017819757	0	34	-1.0	-63.87	317.84	5.17	-58.70
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017819758	0	34	-1.0	-52.64	303.18	4.70	-47.94
CC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C2=CC=CC=C12	REAL300017819759	0	38	-1.0	-57.44	308.71	6.57	-50.87
COC1=CC=C(Br)C(F)=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819760	0	33	-1.0	-59.73	308.30	5.48	-54.25
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017819761	0	36	-1.0	-58.77	314.31	5.05	-53.72
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)N3CCC3(C)C(=O)[O-])=CC=C21	REAL300017819762	0	43	-1.0	-48.38	354.92	5.28	-43.10
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017819763	0	29	-1.0	-42.96	281.56	4.51	-38.45
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])O1	REAL300017819764	0	35	-1.0	-62.79	325.41	0.28	-62.51
CN1C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300017819765	0	39	-1.0	-66.28	341.22	5.30	-60.98
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017819766	0	35	-1.0	-58.36	331.73	1.51	-56.85
CC1(C(=O)[O-])CCN1S(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017819767	0	33	-1.0	-55.61	314.99	5.77	-49.84
CC1(C(=O)[O-])CCN1S(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017819768	0	33	-1.0	-43.44	314.16	6.00	-37.44
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017819769	0	33	-1.0	-55.99	305.61	5.29	-50.70
COC(=O)C1CCCCN1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819770	0	40	-1.0	-61.19	319.61	4.68	-56.51
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C	REAL300017819771	0	51	-1.0	-52.05	378.82	7.94	-44.11
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1	REAL300017819772	0	32	-1.0	-54.56	296.21	4.62	-49.94
COC1=CC=C(C=C(C)S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819773	0	40	-1.0	-56.32	339.44	5.05	-51.27
COC(=O)C=CC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819774	0	39	-1.0	-59.06	343.05	6.58	-52.48
CCOC(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=NN1	REAL300017819775	0	35	-1.0	-55.20	321.32	1.80	-53.40
CCOC(=O)C1=N[N-]C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819775	1	34	-2.0	-98.43	317.72	1.66	-96.77
CCOC(=O)C1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=N[N-]1	REAL300017819775	1	34	-2.0	-98.48	317.90	1.66	-96.82
COC1=CSC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1OC	REAL300017819776	0	34	-1.0	-59.60	313.07	2.01	-57.59
CC1(C(=O)[O-])CCN1S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL300017819777	0	41	-1.0	-58.99	316.44	5.02	-53.97
CN(CCC1=CC=CC=C1)S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819778	0	40	-1.0	-42.76	338.91	6.00	-36.76
CC1(C(=O)[O-])CCN1C(=O)N(C1=CC=CC=C1)C1=CC=CC=C1	REAL300017819779	0	40	-1.0	-57.94	322.54	10.21	-47.73
CC1(C(=O)[O-])CCN1C(=O)N1CCC(CC2=CC=CC=C2)CC1	REAL300017819780	0	46	-1.0	-65.49	349.21	10.64	-54.85
CC(C)(C)OC(=O)N1CCN(C(=O)N2CCC2(C)C(=O)[O-])CC1	REAL300017819781	0	47	-1.0	-53.49	356.43	6.63	-46.86
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)N1CCC1(C)C(=O)[O-]	REAL300017819782	0	48	-1.0	-62.91	367.17	7.96	-54.95
COC1=C(Br)C=CC(F)=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819783	0	33	-1.0	-56.01	309.54	5.12	-50.89
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017819784	0	33	-1.0	-63.50	302.68	5.42	-58.08
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017819785	0	33	-1.0	-51.96	292.17	3.32	-48.64
CN1N=C2C=CC=CC2=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819786	0	35	-1.0	-53.11	302.30	3.89	-49.22
CN1C=CC2=CC(S(=O)(=O)N3CCC3(C)C(=O)[O-])=CC=C21	REAL300017819787	0	36	-1.0	-55.02	304.43	5.56	-49.46
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017819788	0	32	-1.0	-65.60	292.64	5.35	-60.25
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017819789	0	38	-1.0	-49.31	329.63	4.28	-45.03
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017819790	0	26	-1.0	-44.37	276.72	3.93	-40.44
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819791	0	42	-1.0	-60.75	349.64	6.39	-54.36
CC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC2=C1N(C)C(=O)C2(C)C	REAL300017819792	0	46	-1.0	-50.59	369.21	5.71	-44.88
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017819793	0	32	-1.0	-58.85	315.50	5.47	-53.38
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017819794	0	34	-1.0	-59.60	309.06	5.35	-54.25
COC(=O)[C@@H]1CCCN1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819795	0	37	-1.0	-66.98	313.71	3.99	-62.99
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(I)C=CS1	REAL300017819796	0	26	-1.0	-56.12	278.62	4.02	-52.10
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017819797	0	40	-1.0	-58.21	341.22	6.72	-51.49
CC(F)(F)C1=CC=CC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819798	0	35	-1.0	-62.08	296.45	5.90	-56.18
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017819799	0	34	-1.0	-44.12	305.68	2.37	-41.75
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017819800	0	30	-1.0	-57.25	291.93	3.28	-53.97
CC1=CC(Cl)=NC=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819801	0	31	-1.0	-51.68	277.16	3.10	-48.58
C=C(C)COC1=CC=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819802	0	40	-1.0	-49.73	334.41	5.43	-44.30
CCN1C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(C2CC2)=N1	REAL300017819803	0	39	-1.0	-55.88	336.05	4.53	-51.35
CC1=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C2=NSN=C2C=C1	REAL300017819804	0	33	-1.0	-63.47	295.93	3.19	-60.28
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017819805	0	35	-1.0	-50.48	313.33	6.58	-43.90
CC(=O)OC1CCN(S(=O)(=O)N2CCC2(C)C(=O)[O-])C1	REAL300017819806	0	37	-1.0	-45.27	320.71	3.37	-41.90
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017819807	0	39	-1.0	-50.34	341.70	7.73	-42.61
CCC1=CC(S(=O)(=O)N2CCC2(C)C(=O)[O-])=CC=C1Br	REAL300017819808	0	35	-1.0	-54.62	315.51	6.57	-48.05
CC1=NN(C2CCCC2)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819809	0	42	-1.0	-51.61	348.55	5.13	-46.48
COCCC1=CC=C(OC)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819810	0	43	-1.0	-44.51	356.27	4.91	-39.60
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017819811	0	35	-1.0	-47.28	316.13	6.79	-40.49
CN1N=C2CCOCC2=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819812	0	37	-1.0	-51.11	309.94	1.76	-49.35
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(Br)=C2OCCOC2=C1	REAL300017819813	0	35	-1.0	-57.48	321.30	4.52	-52.96
CC(=O)OCC1CCN(S(=O)(=O)N2CCC2(C)C(=O)[O-])CC1	REAL300017819814	0	43	-1.0	-61.36	351.61	5.44	-55.92
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819815	0	43	-1.0	-61.45	359.37	4.49	-56.96
CC1(C(=O)[O-])CCN1S(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017819816	0	39	-1.0	-61.47	319.13	2.36	-59.11
COC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(C)=N1	REAL300017819817	0	35	-1.0	-50.06	291.81	1.21	-48.85
COC1=NC=C(C)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819818	0	35	-1.0	-52.60	301.02	1.82	-50.78
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017819819	0	44	-1.0	-58.24	358.27	5.06	-53.18
COC1=NC=C(Cl)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819820	0	32	-1.0	-44.64	303.02	1.75	-42.89
COC1=NC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C	REAL300017819821	0	35	-1.0	-54.26	303.75	2.10	-52.16
CC(C)CN1C=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=N1	REAL300017819822	0	38	-1.0	-54.37	314.82	3.91	-50.46
CC1=NN(C(C)C)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819823	0	38	-1.0	-47.86	321.25	3.57	-44.29
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017819824	0	28	-1.0	-53.66	287.99	2.06	-51.60
CC1(C(=O)[O-])CCN1S(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017819825	0	33	-1.0	-43.20	323.79	6.32	-36.88
COC(=O)C1=NC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1C	REAL300017819826	0	37	-1.0	-53.00	323.21	4.06	-48.94
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL300017819827	0	32	-1.0	-69.09	302.44	6.17	-62.92
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017819828	0	36	-1.0	-53.09	314.99	5.15	-47.94
CC1=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=NN1C(C)C	REAL300017819829	0	38	-1.0	-58.72	325.14	3.74	-54.98
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017819830	0	36	-1.0	-51.04	310.60	6.00	-45.04
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CN=CC(C(F)F)=C1	REAL300017819831	0	31	-1.0	-55.22	283.82	3.71	-51.51
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C1	REAL300017819832	0	43	-1.0	-50.46	359.65	7.38	-43.08
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017819833	0	36	-1.0	-60.34	317.88	6.92	-53.42
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CNC2=CC(Cl)=CC=C21	REAL300017819834	0	33	-1.0	-56.09	312.03	4.38	-51.71
CC1(C(=O)[O-])CCN1C(=O)N1CC=C(Br)CC1	REAL300017819835	0	31	-1.0	-53.30	268.20	6.54	-46.76
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017819836	0	32	-1.0	-58.19	287.87	4.60	-53.59
CN(C1CCS(=O)(=O)C1)S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819837	0	37	-1.0	-49.28	318.25	-0.07	-49.35
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017819838	0	38	-2.0	-116.04	330.38	7.14	-108.90
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017819839	0	36	-1.0	-62.25	313.13	6.03	-56.22
CC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(Cl)=C1Cl	REAL300017819840	0	32	-1.0	-47.32	296.63	5.36	-41.96
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017819841	0	33	-1.0	-52.90	308.01	4.53	-48.37
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017819842	0	36	-1.0	-55.13	321.09	4.81	-50.32
COC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C(C(F)F)=C1	REAL300017819843	0	36	-1.0	-60.37	309.63	4.41	-55.96
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)N1CCC1(C)C(=O)[O-]	REAL300017819844	0	35	-1.0	-49.80	318.70	2.16	-47.64
CC1=CC=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C2=NC=CC=C12	REAL300017819845	0	37	-1.0	-61.07	311.79	5.61	-55.46
CC1(C(=O)[O-])CCN1C(=O)N1CC(OCC2=CC=CC=C2)C1	REAL300017819846	0	41	-1.0	-65.69	338.62	8.14	-57.55
CC(C)(C)OC(=O)NC1CN(C(=O)N2CCC2(C)C(=O)[O-])C1	REAL300017819847	0	44	-1.0	-64.42	348.49	4.96	-59.46
CC1(C(=O)[O-])CCN1S(=O)(=O)N1CC=C(Br)CC1	REAL300017819848	0	32	-1.0	-47.01	284.10	3.76	-43.25
CCC1=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017819849	0	34	-2.0	-124.34	297.59	3.93	-120.41
CC1=CC=C(OC(C)C)C(S(=O)(=O)N2CCC2(C)C(=O)[O-])=C1	REAL300017819850	0	42	-1.0	-60.32	351.67	6.02	-54.30
CC1=C(S(=O)(=O)N2CCC2(C)C(=O)[O-])C=C(Cl)S1	REAL300017819851	0	29	-1.0	-58.50	277.67	4.76	-53.74
CC1(C(=O)[O-])CCN1S(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21	REAL300017819852	0	36	-1.0	-56.18	333.93	4.88	-51.30
CN1C=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)C=N1	REAL300017819853	0	41	-1.0	-66.74	362.55	4.00	-62.74
CC1=CC=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)C=C1	REAL300017819854	0	44	-1.0	-59.40	379.94	6.95	-52.45
CS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819855	0	34	-1.0	-57.97	300.91	3.09	-54.88
CN(C)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819856	0	39	-1.0	-57.02	335.61	3.47	-53.55
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)C=CC3=CC=CC=C3)C2)=N1	REAL300017819857	0	45	-1.0	-60.89	390.41	7.45	-53.44
CC1=NN(C)C(C)=C1S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819858	0	47	-1.0	-65.96	393.73	5.31	-60.65
CC1=NNC(C)=C1S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819859	0	44	-1.0	-59.30	373.56	4.28	-55.02
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CC3=CC=CC=C3)C2)=N1	REAL300017819860	0	44	-1.0	-59.84	382.29	7.01	-52.83
COC1=CC=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)C=C1	REAL300017819861	0	45	-1.0	-59.63	387.98	5.56	-54.07
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)C3=CC=C(F)C=C3)C2)=N1	REAL300017819862	0	41	-1.0	-59.40	364.93	6.34	-53.06
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)C3=CC=CC(F)=C3)C2)=N1	REAL300017819863	0	41	-1.0	-64.60	364.46	6.37	-58.23
CC1=CC=CC(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)=C1	REAL300017819864	0	44	-1.0	-65.15	379.46	6.97	-58.18
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)C3=CC=CC=C3F)C2)=N1	REAL300017819865	0	41	-1.0	-58.75	361.90	6.44	-52.31
CC1=CC=C(C)C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)=C1	REAL300017819866	0	47	-1.0	-58.72	387.30	7.53	-51.19
CC1=CC=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)C=C1C	REAL300017819867	0	47	-1.0	-65.43	396.44	7.49	-57.94
C=CCCCS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819868	0	44	-1.0	-57.80	378.22	6.10	-51.70
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)C3=C(F)C=CS3)C2)=N1	REAL300017819869	0	38	-1.0	-67.26	354.67	5.42	-61.84
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CCC3CCOC3)C2)=N1	REAL300017819870	0	48	-1.0	-70.38	397.36	4.79	-65.59
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CC3CC(F)(F)C3)C2)=N1	REAL300017819871	0	44	-1.0	-58.51	383.83	6.23	-52.28
CC1=CC=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)C(C)=C1	REAL300017819872	0	47	-1.0	-58.62	387.25	7.52	-51.10
COC1=CC=CC=C1S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819873	0	45	-1.0	-59.89	383.99	6.32	-53.57
N#CC1=CC=CC(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)=C1	REAL300017819874	0	42	-1.0	-66.87	378.89	6.69	-60.18
N#CC1=CC=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)C=C1	REAL300017819875	0	42	-1.0	-61.01	379.31	6.67	-54.34
N#CC1=CC=CC=C1S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819876	0	42	-1.0	-60.27	368.86	6.49	-53.78
CC1=NOC(C)=C1S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819877	0	43	-1.0	-57.88	371.01	5.41	-52.47
CCC1=CC=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)C=C1	REAL300017819878	0	47	-1.0	-59.22	401.39	7.71	-51.51
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)C3=CC=CC=C3)C2)=N1	REAL300017819879	0	41	-1.0	-59.22	358.49	6.27	-52.95
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)C3=CC=CS3)C2)=N1	REAL300017819880	0	38	-1.0	-57.84	351.38	5.52	-52.32
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CCC3CCCC3)C2)=N1	REAL300017819881	0	50	-1.0	-57.53	408.51	7.40	-50.13
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)C3=CNN=C3Cl)C2)=N1	REAL300017819882	0	38	-1.0	-59.78	354.38	3.19	-56.59
CC1=CSC(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)=C1	REAL300017819883	0	41	-1.0	-57.51	373.02	6.18	-51.33
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CCOCC3CC3)C2)=N1	REAL300017819884	0	48	-1.0	-59.96	409.58	5.59	-54.37
COC1=CC=CC(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)=C1	REAL300017819885	0	45	-1.0	-66.11	387.55	5.60	-60.51
COC1=CC=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)C=N1	REAL300017819886	0	44	-1.0	-60.67	385.67	2.96	-57.71
CC1=CC=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)O1	REAL300017819887	0	41	-1.0	-58.82	364.04	5.33	-53.49
C=C(C)CS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819888	0	41	-1.0	-67.83	356.24	5.20	-62.63
CCCS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819889	0	40	-1.0	-57.40	343.88	4.76	-52.64
CC1=CC=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)S1	REAL300017819890	0	41	-1.0	-57.83	373.26	6.32	-51.51
CCCCS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819891	0	43	-1.0	-57.43	365.41	5.54	-51.89
CCN(CC)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819892	0	45	-1.0	-65.31	375.22	5.15	-60.16
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)N3CCCCCC3)C2)=N1	REAL300017819893	0	49	-1.0	-56.66	391.37	6.37	-50.29
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)N3CCOCC3)C2)=N1	REAL300017819894	0	44	-1.0	-58.30	369.21	3.27	-55.03
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CC3=CC=C(F)C=C3)C2)=N1	REAL300017819895	0	44	-1.0	-58.88	388.71	7.08	-51.80
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)N3CCCCC3)C2)=N1	REAL300017819896	0	46	-1.0	-57.05	378.12	5.69	-51.36
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)N3CCCC3)C2)=N1	REAL300017819897	0	43	-1.0	-57.34	361.92	4.62	-52.72
CC1=CC(F)=CC=C1S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819898	0	44	-1.0	-57.82	372.23	6.92	-50.90
CC1CCN(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)CC1	REAL300017819899	0	49	-1.0	-57.54	398.38	6.33	-51.21
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)N3CC4CCC3C4)C2)=N1	REAL300017819900	0	47	-1.0	-57.06	380.79	5.65	-51.41
CC(C)N1C=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)C=N1	REAL300017819901	0	47	-1.0	-64.91	403.25	5.37	-59.54
CC(C)N1C=NC(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)=C1	REAL300017819902	0	47	-1.0	-63.45	404.87	6.91	-56.54
CC(C)C1=NC(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)=CN1	REAL300017819903	0	47	-1.0	-66.30	401.96	4.71	-61.59
CC1(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)CC1	REAL300017819904	0	41	-1.0	-67.41	353.37	5.46	-61.95
CC1=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)C(N)=NO1	REAL300017819905	0	42	-1.0	-64.14	364.48	3.71	-60.43
CC1=CC=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)C=N1	REAL300017819906	0	43	-1.0	-59.61	375.10	5.10	-54.51
CC(C)(C)CS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819907	0	46	-1.0	-56.82	373.78	6.18	-50.64
CC1CC(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)CCO1	REAL300017819908	0	48	-1.0	-69.17	394.51	5.03	-64.14
CCOCC(C)CS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819909	0	50	-1.0	-57.88	414.40	5.58	-52.30
CC(CC#N)N(C)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819910	0	46	-1.0	-62.75	392.18	5.41	-57.34
CC(C#N)CN(C)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819911	0	46	-1.0	-62.68	394.63	5.44	-57.24
N#CCC1(CS(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)CC1	REAL300017819912	0	45	-1.0	-71.54	388.55	6.30	-65.24
CN1N=NC=C1S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819913	0	40	-1.0	-64.90	351.43	2.75	-62.15
CC(C(=O)N(C)C)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819914	0	47	-1.0	-80.01	393.76	4.26	-75.75
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CCC3CCC3)C2)=N1	REAL300017819915	0	47	-1.0	-57.67	392.08	6.85	-50.82
CC(C)(C)CCCS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819916	0	52	-1.0	-57.39	420.64	7.22	-50.17
COCC1(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)CC1	REAL300017819917	0	45	-1.0	-57.06	381.38	5.32	-51.74
CC1=CC=C(F)C=C1S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819918	0	44	-1.0	-59.47	372.29	6.94	-52.53
CC1=CC=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)C(F)=C1	REAL300017819919	0	44	-1.0	-65.33	381.90	6.89	-58.44
CC1=CC=CC=C1S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819920	0	44	-1.0	-58.71	365.89	6.87	-51.84
CC1=NC(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)=CN1C	REAL300017819921	0	44	-1.0	-63.45	382.96	5.41	-58.04
CC1=CC(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)=CC=C1F	REAL300017819922	0	44	-1.0	-63.62	384.73	6.98	-56.64
CC1=CC=C(F)C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)=C1	REAL300017819923	0	44	-1.0	-58.34	383.34	7.11	-51.23
CC1=CC=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)C=C1F	REAL300017819924	0	44	-1.0	-64.46	384.74	6.99	-57.47
CN1C=NC(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)=C1	REAL300017819925	0	41	-1.0	-64.89	363.45	5.61	-59.28
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)C3=CC=CN=C3)C2)=N1	REAL300017819926	0	40	-1.0	-62.90	353.48	4.49	-58.41
N#CCCCS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819927	0	41	-1.0	-62.04	364.76	5.27	-56.77
CC1CCCCN1S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819928	0	49	-1.0	-56.56	385.00	6.01	-50.55
CC(C)N(C)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819929	0	45	-1.0	-56.39	370.20	4.73	-51.66
CCCN(CCC)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819930	0	51	-1.0	-65.16	419.46	6.72	-58.44
CN(CCC#N)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819931	0	43	-1.0	-59.66	378.11	4.88	-54.78
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CCC3=CC=CC=C3)C2)=N1	REAL300017819932	0	47	-1.0	-59.24	403.79	7.78	-51.46
CCCCN(C)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819933	0	48	-1.0	-56.81	400.25	5.92	-50.89
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)C3CC3)C2)=N1	REAL300017819934	0	38	-1.0	-57.16	331.78	4.85	-52.31
CC1=C(F)C=CC=C1S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819935	0	44	-1.0	-57.96	371.15	6.89	-51.07
COCCC(C)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819936	0	47	-1.0	-69.71	390.06	4.71	-65.00
CCC(C)CS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819937	0	46	-1.0	-57.17	377.86	6.15	-51.02
CCN(CC1CC1)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819938	0	49	-1.0	-57.00	410.25	7.01	-49.99
CCCN1C=NC(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)=C1	REAL300017819939	0	47	-1.0	-67.10	405.49	7.02	-60.08
N#CC1=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)C=CS1	REAL300017819940	0	39	-1.0	-58.71	364.70	5.68	-53.03
CCC1(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)CC1	REAL300017819941	0	44	-1.0	-55.97	352.37	6.14	-49.83
CC1=NC=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)N1C	REAL300017819942	0	44	-1.0	-61.15	378.61	5.56	-55.59
CC(C)(C)CCS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819943	0	49	-1.0	-67.74	398.64	6.47	-61.27
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CC3CCOCC3)C2)=N1	REAL300017819944	0	48	-1.0	-68.48	391.92	5.01	-63.47
CC1CCN(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)C1	REAL300017819945	0	46	-1.0	-56.33	384.63	5.42	-50.91
COC(=O)C(C)CS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819946	0	46	-1.0	-62.64	393.35	5.54	-57.10
CCC1=CC=CC(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)=C1	REAL300017819947	0	47	-1.0	-64.97	400.91	7.72	-57.25
CC(C)CN(C)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819948	0	48	-1.0	-56.65	392.88	5.62	-51.03
CCN(C)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819949	0	42	-1.0	-56.95	357.23	4.37	-52.58
CN(C1CCCC1)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819950	0	49	-1.0	-56.52	395.59	6.12	-50.40
CCCN(C)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819951	0	45	-1.0	-56.83	378.75	5.14	-51.69
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CC3=CC=CC=C3F)C2)=N1	REAL300017819952	0	44	-1.0	-63.02	387.63	7.05	-55.97
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CC3CCCC3)C2)=N1	REAL300017819953	0	47	-1.0	-57.16	385.63	6.72	-50.44
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CC3CCCCC3)C2)=N1	REAL300017819954	0	50	-1.0	-57.13	401.27	7.40	-49.73
COC(=O)CCCS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819955	0	46	-1.0	-61.46	399.37	5.57	-55.89
CC1=NNC=C1S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819956	0	41	-1.0	-60.46	355.46	3.40	-57.06
CN(C1CC1)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819957	0	43	-1.0	-57.61	364.57	5.14	-52.47
CCOC(=O)CCS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819958	0	46	-1.0	-63.34	399.71	5.72	-57.62
CC1=CC=CC(CS(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)=C1	REAL300017819959	0	47	-1.0	-59.99	403.70	7.68	-52.31
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CC3=CC=CC(F)=C3)C2)=N1	REAL300017819960	0	44	-1.0	-59.17	388.70	7.09	-52.08
CC1=CC=CC=C1CS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819961	0	47	-1.0	-59.83	396.61	7.66	-52.17
COCCS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819962	0	41	-1.0	-59.57	356.06	3.05	-56.52
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)C3=CN=CC(F)=C3)C2)=N1	REAL300017819963	0	40	-1.0	-63.32	359.46	4.58	-58.74
CC(C(F)(F)F)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819964	0	40	-1.0	-68.73	357.22	5.17	-63.56
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CCC3CCCO3)C2)=N1	REAL300017819965	0	48	-1.0	-59.52	400.37	5.14	-54.38
N#CC1(CS(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)CC1	REAL300017819966	0	42	-1.0	-79.81	370.43	5.69	-74.12
CCC1=CC=CC=C1S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819967	0	47	-1.0	-59.16	392.92	8.39	-50.77
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)C3=CC=CO3)C2)=N1	REAL300017819968	0	38	-1.0	-65.64	340.69	4.27	-61.37
CCOCCS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819969	0	44	-1.0	-59.65	377.91	4.01	-55.64
CS(=O)(=O)CCS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819970	0	43	-1.0	-71.10	386.05	1.55	-69.55
CCN1C=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)N=C1C	REAL300017819971	0	47	-1.0	-62.81	405.04	6.31	-56.50
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CC3CCCO3)C2)=N1	REAL300017819972	0	45	-1.0	-71.83	378.05	4.48	-67.35
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CC3CCCCO3)C2)=N1	REAL300017819973	0	48	-1.0	-61.74	396.93	5.75	-55.99
CC(C)CS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819974	0	43	-1.0	-57.05	359.61	5.51	-51.54
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CC3CC3)C2)=N1	REAL300017819975	0	41	-1.0	-59.89	354.87	5.78	-54.11
N#CC1=CC=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)C=N1	REAL300017819976	0	41	-1.0	-66.41	373.95	4.81	-61.60
CCN1C=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)C=N1	REAL300017819977	0	44	-1.0	-66.58	384.08	4.85	-61.73
CC(C)CCS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819978	0	46	-1.0	-57.38	382.95	6.06	-51.32
CC(C1CC1)N(C)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819979	0	49	-1.0	-56.69	399.23	6.22	-50.47
CN1N=CC=C1S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819980	0	41	-1.0	-64.13	357.25	3.98	-60.15
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CC3CCOC3)C2)=N1	REAL300017819981	0	45	-1.0	-60.92	375.53	4.45	-56.47
CCCCCS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819982	0	46	-1.0	-57.42	386.88	6.32	-51.10
COCCN(C)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819983	0	46	-1.0	-58.49	387.79	3.60	-54.89
CN(CC1CC1)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819984	0	46	-1.0	-56.86	388.91	5.93	-50.93
CCC(CC)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819985	0	46	-1.0	-55.58	355.55	6.10	-49.48
CC1=CC(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)=C(C)O1	REAL300017819986	0	44	-1.0	-60.25	377.70	5.91	-54.34
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)C3=CN=C4CCCN34)C2)=N1	REAL300017819987	0	45	-1.0	-67.53	386.03	5.73	-61.80
CC1=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)SC=C1	REAL300017819988	0	41	-1.0	-57.49	364.75	6.23	-51.26
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)C3CCOC3)C2)=N1	REAL300017819989	0	42	-1.0	-58.50	351.82	3.23	-55.27
C=CCCS(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819990	0	41	-1.0	-57.56	356.70	5.32	-52.24
CC(C)CC(C)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819991	0	49	-1.0	-57.30	392.48	6.39	-50.91
N#CC1=CC=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)S1	REAL300017819992	0	39	-1.0	-58.92	371.95	6.07	-52.85
COC1=CN=CC(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)=C1	REAL300017819993	0	44	-1.0	-65.18	382.63	3.78	-61.40
COCC(C)S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819994	0	44	-1.0	-66.50	373.35	3.91	-62.59
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CCCF)C2)=N1	REAL300017819995	0	40	-1.0	-58.27	350.50	4.90	-53.37
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)CC3CCC3)C2)=N1	REAL300017819996	0	44	-1.0	-57.33	370.60	6.08	-51.25
O=C([O-])C1=CSC(CC2CCCN(S(=O)(=O)NC3CC3)C2)=N1	REAL300017819997	0	40	-1.0	-57.63	349.98	3.56	-54.07
CC1=CC=CC(F)=C1S(=O)(=O)N1CCCC(CC2=NC(C(=O)[O-])=CS2)C1	REAL300017819998	0	44	-1.0	-57.38	374.57	7.22	-50.16
CC1=NC=C(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)S1	REAL300017819999	0	40	-1.0	-58.54	367.97	4.35	-54.19
CC1=CC=CC(S(=O)(=O)N2CCCC(CC3=NC(C(=O)[O-])=CS3)C2)=C1F	REAL300017820000	0	44	-1.0	-58.68	382.25	7.10	-51.58
CC1=CC=C(CS(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1F	REAL300017825871	0	38	-1.0	-49.42	328.58	6.23	-43.19
N#CCC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1	REAL300017825872	0	36	-1.0	-52.10	320.33	5.97	-46.13
COC(=O)C1=CC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=CC(F)=C1F	REAL300017825873	0	38	-1.0	-47.61	343.70	5.53	-42.08
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CC3=C4C(=C2)CC(=O)N4CCC3)C1	REAL300017825874	0	44	-1.0	-49.73	363.07	6.32	-43.41
O=C([O-])C[C@H]1CCN(S(=O)(=O)N2CCC3(CCCCC3)CC2)C1	REAL300017825875	0	50	-1.0	-44.94	365.56	6.47	-38.47
CC1=NC2=C(S(=O)(=O)N3CC[C@H](CC(=O)[O-])C3)C=CC=C2C=C1	REAL300017825876	0	40	-1.0	-54.38	334.44	6.38	-48.00
O=C([O-])C[C@H]1CCN(S(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])C1	REAL300017825877	0	40	-1.0	-53.98	343.01	6.71	-47.27
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CN(C3CCOCC3)N=C2)C1	REAL300017825878	0	43	-1.0	-48.75	356.03	3.39	-45.36
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N1CC[C@H](CC(=O)[O-])C1	REAL300017825879	0	46	-1.0	-50.77	395.17	6.00	-44.77
CCCN1C=NC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C1	REAL300017825880	0	38	-1.0	-51.26	325.55	5.57	-45.69
N#CC1=CC(F)=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1Br	REAL300017825881	0	33	-1.0	-45.29	320.17	5.68	-39.61
N#CC1=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=CS1	REAL300017825882	0	30	-1.0	-49.49	281.64	4.00	-45.49
O=C([O-])C[C@H]1CCN(S(=O)(=O)CC2CCC(F)CC2)C1	REAL300017825883	0	41	-1.0	-49.19	326.77	6.05	-43.14
CC1=CC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=CC=C1Cl	REAL300017825884	0	35	-1.0	-45.03	313.51	5.90	-39.13
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CC=C3CCC(=O)C3=C2)C1	REAL300017825885	0	38	-1.0	-53.32	325.89	5.82	-47.50
CC1=CSC(C2=CC=C(S(=O)(=O)N3CC[C@H](CC(=O)[O-])C3)C=C2)=N1	REAL300017825886	0	41	-1.0	-47.90	364.33	6.25	-41.65
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C1F	REAL300017825887	0	38	-1.0	-49.09	348.91	5.86	-43.23
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C1	REAL300017825888	0	41	-1.0	-49.06	354.29	6.01	-43.05
CC1=C(Br)C=CC=C1CS(=O)(=O)N1CC[C@H](CC(=O)[O-])C1	REAL300017825889	0	38	-1.0	-47.25	336.42	6.65	-40.60
O=C([O-])C[C@H]1CCN(S(=O)(=O)CC2=CC(F)=CC=C2Cl)C1	REAL300017825890	0	35	-1.0	-48.58	321.11	6.06	-42.52
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CC(Cl)=CC(Br)=C2)C1	REAL300017825891	0	32	-1.0	-44.23	316.08	5.96	-38.27
CC1=CC(C(N)=O)=CC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C1	REAL300017825892	0	39	-1.0	-54.57	333.73	2.27	-52.30
CCCCCCCCOC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1	REAL300017825893	0	57	-1.0	-46.16	458.40	9.73	-36.43
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1	REAL300017825894	0	47	-1.0	-51.95	388.26	7.18	-44.77
CCC1CCN(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)CC1	REAL300017825895	0	43	-1.0	-46.85	334.97	5.30	-41.55
O=C([O-])C[C@H]1CCN(S(=O)(=O)CCC2=CC=C(F)C=C2)C1	REAL300017825896	0	38	-1.0	-49.46	329.37	6.41	-43.05
O=C([O-])C[C@H]1CCN(S(=O)(=O)CCC2=CC=CC=C2F)C1	REAL300017825897	0	38	-1.0	-49.98	328.42	6.37	-43.61
O=C([O-])C[C@H]1CCN(S(=O)(=O)CCC2=CC=CC=C2Cl)C1	REAL300017825898	0	38	-1.0	-49.11	336.71	6.76	-42.35
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N1CC[C@H](CC(=O)[O-])C1	REAL300017825899	0	36	-1.0	-45.97	328.90	5.39	-40.58
COC1=CC2=C(C=C1S(=O)(=O)N1CC[C@H](CC(=O)[O-])C1)C(=O)NCCC2	REAL300017825900	0	47	-1.0	-55.34	377.92	3.80	-51.54
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N3CC[C@H](CC(=O)[O-])C3)S2)C1	REAL300017825901	0	43	-1.0	-50.62	369.30	5.35	-45.27
CC1=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)SC2=CC=C(C#N)C=C12	REAL300017825902	0	39	-1.0	-47.95	350.89	7.36	-40.59
COC1CCN(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)CC1	REAL300017825903	0	41	-1.0	-48.29	328.36	3.05	-45.24
O=C([O-])C[C@H]1CCN(S(=O)(=O)CC2=CC(F)=CC=C2Br)C1	REAL300017825904	0	35	-1.0	-48.16	324.35	6.18	-41.98
CCC(C)OC1=CC=CC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C1	REAL300017825905	0	45	-1.0	-46.46	368.10	6.47	-39.99
CC(CC(F)(F)F)CS(=O)(=O)N1CC[C@H](CC(=O)[O-])C1	REAL300017825906	0	37	-1.0	-50.18	312.76	5.04	-45.14
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=C([N+](=O)[O-])C3=CC=CN=C3C=C2)C1	REAL300017825907	0	39	-1.0	-52.04	345.83	6.68	-45.36
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N3CC[C@H](CC(=O)[O-])C3)=C2)=N1	REAL300017825908	0	44	-1.0	-50.31	363.34	4.43	-45.88
COC1=CC(F)=CC=C1S(=O)(=O)N1CC[C@H](CC(=O)[O-])C1	REAL300017825909	0	36	-1.0	-46.38	307.93	4.75	-41.63
COC(=O)C1=C(C)C=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)O1	REAL300017825910	0	38	-1.0	-47.93	335.21	4.21	-43.72
CCC1=NC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=CN1CC1CC1	REAL300017825911	0	45	-1.0	-52.97	376.68	6.80	-46.17
CC(=O)N1CC2=CC=C(S(=O)(=O)N3CC[C@H](CC(=O)[O-])C3)C=C2C1	REAL300017825912	0	43	-1.0	-53.87	361.82	5.33	-48.54
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CN=C(C3CC3)S2)C1	REAL300017825913	0	35	-1.0	-47.41	317.84	4.35	-43.06
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CN=C3NC=C(Br)C=C23)C1	REAL300017825914	0	35	-1.0	-54.41	327.14	4.61	-49.80
CCCOC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1C(C)C	REAL300017825915	0	51	-1.0	-46.24	409.52	7.85	-38.39
CC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C(C)=C1[N+](=O)[O-]	REAL300017825916	0	40	-1.0	-48.48	334.00	6.87	-41.61
CN1N=CC(C2CC2)=C1S(=O)(=O)N1CC[C@H](CC(=O)[O-])C1	REAL300017825917	0	39	-1.0	-46.17	324.56	4.73	-41.44
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CC=NN2CCC2=CC=CC=C2)C1	REAL300017825918	0	45	-1.0	-46.50	378.40	7.12	-39.38
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C(F)=C2)C1	REAL300017825919	0	46	-1.0	-48.86	395.52	8.16	-40.70
COC(CS(=O)(=O)N1CC[C@H](CC(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300017825920	0	42	-1.0	-48.16	361.81	5.55	-42.61
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CC3=C4C(=C2)CCN4C(=O)CC3)C1	REAL300017825921	0	44	-1.0	-49.98	362.28	6.25	-43.73
COC(=O)NC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1Cl	REAL300017825922	0	40	-1.0	-47.26	359.04	3.64	-43.62
COC(=O)C1=CC=CC2=C(S(=O)(=O)N3CC[C@H](CC(=O)[O-])C3)C=CC=C12	REAL300017825923	0	44	-1.0	-48.60	361.83	7.29	-41.31
COC(=O)NC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1C	REAL300017825924	0	43	-1.0	-50.68	363.75	3.98	-46.70
O=C([O-])C[C@H]1CCN(S(=O)(=O)CC2(C(F)F)CCCC2)C1	REAL300017825925	0	41	-1.0	-46.90	325.29	6.18	-40.72
CCOC1(CS(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)CCOCC1	REAL300017825926	0	46	-1.0	-49.61	355.07	3.58	-46.03
CCOC(CS(=O)(=O)N1CC[C@H](CC(=O)[O-])C1)C1CC1	REAL300017825927	0	42	-1.0	-47.30	343.38	5.33	-41.97
COC(=O)C1=CC(F)=CC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C1F	REAL300017825928	0	38	-1.0	-49.15	338.58	5.41	-43.74
CC(=O)N1CCC2=CC(S(=O)(=O)N3CC[C@H](CC(=O)[O-])C3)=C(Cl)C=C21	REAL300017825929	0	43	-1.0	-56.75	363.78	6.18	-50.57
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N1CC[C@H](CC(=O)[O-])C1	REAL300017825930	0	35	-1.0	-45.46	321.00	3.38	-42.08
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CC=CC(SC3=CC=CC=C3)=C2)C1	REAL300017825931	0	43	-1.0	-48.28	378.66	8.90	-39.38
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N1CC[C@H](CC(=O)[O-])C1	REAL300017825932	0	35	-1.0	-44.09	312.52	5.98	-38.11
CC1=CC=CC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C1Br	REAL300017825933	0	35	-1.0	-48.08	304.89	5.82	-42.26
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N1CC[C@H](CC(=O)[O-])C1	REAL300017825934	0	38	-1.0	-52.35	337.72	5.97	-46.38
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CN(C3CCOC3)N=C2)C1	REAL300017825935	0	40	-1.0	-48.55	336.83	2.58	-45.97
COC1=CC(Br)=CC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C1	REAL300017825936	0	36	-1.0	-46.40	328.84	4.76	-41.64
COC1=CC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=CC=C1[N+](=O)[O-]	REAL300017825937	0	38	-1.0	-48.42	333.57	5.55	-42.87
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N1CC[C@H](CC(=O)[O-])C1	REAL300017825938	0	38	-1.0	-45.56	324.56	6.30	-39.26
COCCN1C=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=N1	REAL300017825939	0	39	-1.0	-48.67	338.62	2.46	-46.21
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N1CC[C@H](CC(=O)[O-])C1	REAL300017825940	0	45	-1.0	-48.34	368.90	6.34	-42.00
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CC=C(OCC(F)F)C=C2)C1	REAL300017825941	0	39	-1.0	-51.11	342.42	5.34	-45.77
CCCCCCCCN1N=C(C)C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C1C	REAL300017825942	0	59	-1.0	-48.29	465.25	9.37	-38.92
O=C([O-])C[C@H]1CCN(S(=O)(=O)CCC2=CC=C([N+](=O)[O-])C=C2)C1	REAL300017825943	0	40	-1.0	-53.13	351.18	7.01	-46.12
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CC=C(F)C(Br)=C2)C1	REAL300017825944	0	32	-1.0	-44.96	305.06	5.47	-39.49
O=C([O-])C[C@H]1CCN(S(=O)(=O)CC2=CC=C(F)C=C2F)C1	REAL300017825945	0	35	-1.0	-48.11	314.39	5.66	-42.45
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CC=C3CCS(=O)(=O)C3=C2)C1	REAL300017825946	0	39	-1.0	-61.31	342.40	2.71	-58.60
CCN1C(=O)OC2=CC(S(=O)(=O)N3CC[C@H](CC(=O)[O-])C3)=CC=C21	REAL300017825947	0	41	-1.0	-51.59	353.72	5.80	-45.79
CC1=C(Br)C=CC=C1S(=O)(=O)N1CC[C@H](CC(=O)[O-])C1	REAL300017825948	0	35	-1.0	-45.65	303.81	5.83	-39.82
COCC1=CC=CC=C1S(=O)(=O)N1CC[C@H](CC(=O)[O-])C1	REAL300017825949	0	39	-1.0	-46.21	326.81	5.05	-41.16
COC1=CC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=CC=C1Br	REAL300017825950	0	36	-1.0	-45.85	327.96	4.77	-41.08
CS(=O)(=O)C1=CC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C(Cl)S1	REAL300017825951	0	35	-1.0	-52.09	339.79	1.67	-50.42
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CN(CC(F)(F)F)N=C2)C1	REAL300017825952	0	35	-1.0	-52.16	321.76	3.91	-48.25
CC1(C)CC2=CC(S(=O)(=O)N3CC[C@H](CC(=O)[O-])C3)=CC=C2O1	REAL300017825953	0	43	-1.0	-47.59	355.20	6.07	-41.52
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1F	REAL300017825954	0	40	-1.0	-51.63	357.00	1.58	-50.05
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1F	REAL300017825955	0	43	-1.0	-50.76	378.46	2.47	-48.29
CCC(=O)NCC1=CC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=CC=C1OC	REAL300017825956	0	49	-1.0	-52.26	408.96	3.96	-48.30
CCC1=CC=C(CS(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1	REAL300017825957	0	41	-1.0	-47.79	345.55	7.00	-40.79
COC1=CC=C(Br)C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C1	REAL300017825958	0	36	-1.0	-48.10	316.54	4.54	-43.56
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CC=C(OCC3CCOC3)C(F)=C2)C1	REAL300017825959	0	47	-1.0	-49.88	391.80	5.24	-44.64
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C1	REAL300017825960	0	41	-1.0	-54.31	360.22	3.21	-51.10
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CC=C3N=C(Cl)SC3=C2)C1	REAL300017825961	0	34	-1.0	-46.32	326.07	4.74	-41.58
CC(=O)C1=CC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=CC=C1Br	REAL300017825962	0	37	-1.0	-47.34	334.83	5.82	-41.52
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C1	REAL300017825963	0	37	-1.0	-53.03	324.88	5.55	-47.48
N#CC1=CC(Br)=CC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C1	REAL300017825964	0	33	-1.0	-46.40	320.18	5.84	-40.56
CCOC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1Br	REAL300017825965	0	39	-1.0	-46.69	349.81	5.70	-40.99
O=C([O-])C[C@H]1CCN(S(=O)(=O)CCNC(=O)OCC2=CC=CC=C2)C1	REAL300017825966	0	46	-1.0	-53.76	394.96	4.26	-49.50
O=C([O-])C[C@H]1CCN(S(=O)(=O)CC2=C(F)C=CC=C2F)C1	REAL300017825967	0	35	-1.0	-52.74	312.40	5.63	-47.11
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C1	REAL300017825968	0	45	-1.0	-46.99	385.47	6.53	-40.46
CC1(C)CN(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)CCO1	REAL300017825969	0	41	-1.0	-45.20	322.29	2.91	-42.29
COC1=C(C)C=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1C	REAL300017825970	0	42	-1.0	-47.09	352.45	5.71	-41.38
CC(C)CCOC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1	REAL300017825971	0	48	-1.0	-46.35	389.97	7.13	-39.22
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CC=C(OC3CCCC3)C=C2)C1	REAL300017825972	0	46	-1.0	-46.31	372.11	6.98	-39.33
CC(C)COC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1	REAL300017825973	0	45	-1.0	-46.34	371.01	6.52	-39.82
CCCOC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1	REAL300017825974	0	42	-1.0	-46.37	350.91	5.82	-40.55
COC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1Cl	REAL300017825975	0	36	-1.0	-47.06	323.57	4.66	-42.40
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CC=C(OC(F)F)C(Cl)=C2)C1	REAL300017825976	0	36	-1.0	-47.57	333.32	4.93	-42.64
COC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1C	REAL300017825977	0	39	-1.0	-47.01	327.63	4.84	-42.17
CC1=CC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=CC=C1OC(C)C	REAL300017825978	0	45	-1.0	-46.50	367.39	6.39	-40.11
COC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C(C)=C1	REAL300017825979	0	39	-1.0	-46.51	315.12	4.62	-41.89
COCCOC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1	REAL300017825980	0	43	-1.0	-48.66	363.03	4.30	-44.36
COCCOC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1C	REAL300017825981	0	46	-1.0	-48.60	383.11	5.04	-43.56
O=C([O-])C[C@H]1CCN(S(=O)(=O)CC2=CC=CC=C2F)C1	REAL300017825982	0	35	-1.0	-49.54	307.97	5.59	-43.95
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C1	REAL300017825983	0	43	-1.0	-54.54	368.80	4.50	-50.04
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CC=C(C(=O)N3CCOCC3)C=C2)C1	REAL300017825984	0	47	-1.0	-50.73	384.17	4.31	-46.42
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C1	REAL300017825985	0	42	-1.0	-55.37	350.20	4.69	-50.68
CC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C(Br)=C1	REAL300017825986	0	35	-1.0	-47.50	308.04	5.90	-41.60
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C1	REAL300017825987	0	38	-1.0	-54.18	345.20	2.68	-51.50
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N1CC[C@H](CC(=O)[O-])C1	REAL300017825988	0	38	-1.0	-53.33	339.64	7.04	-46.29
N#CC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1Cl	REAL300017825989	0	33	-1.0	-46.69	314.26	5.61	-41.08
CC1=CC(Br)=CC=C1S(=O)(=O)N1CC[C@H](CC(=O)[O-])C1	REAL300017825990	0	35	-1.0	-44.27	306.96	5.93	-38.34
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C1C	REAL300017825991	0	40	-1.0	-53.15	319.17	7.30	-45.85
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=C1	REAL300017825992	0	38	-1.0	-49.57	339.20	5.81	-43.76
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N1CC[C@H](CC(=O)[O-])C1	REAL300017825993	0	41	-1.0	-54.58	346.37	2.84	-51.74
N#CC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C(C(F)(F)F)=C1	REAL300017825994	0	36	-1.0	-47.25	327.27	6.70	-40.55
N#CC1=CC(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)=CC=C1Cl	REAL300017825995	0	33	-1.0	-47.45	314.28	5.61	-41.84
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1	REAL300017825996	0	48	-1.0	-49.13	390.74	6.56	-42.57
O=C([O-])C[C@H]1CCN(S(=O)(=O)C2=CC=C(S(=O)(=O)NC3CC3)C=C2)C1	REAL300017825997	0	44	-1.0	-51.27	387.08	2.65	-48.62
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)C=C1	REAL300017825998	0	40	-1.0	-51.63	354.68	0.97	-50.66
CC(=O)NCCC1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)S1	REAL300017825999	0	42	-1.0	-53.41	374.17	3.74	-49.67
COC(=O)C1=CC=C(S(=O)(=O)N2CC[C@H](CC(=O)[O-])C2)O1	REAL300017826000	0	35	-1.0	-47.57	317.60	3.61	-43.96
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC(C(F)F)=C1)C(=O)[O-]	REAL300017834663	0	35	-1.0	-47.85	316.39	5.24	-42.61
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017834664	0	35	-1.0	-44.90	339.69	5.88	-39.02
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C(=O)[O-]	REAL300017834665	0	35	-1.0	-50.02	318.16	5.23	-44.79
CC1=CC(Br)=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834666	0	35	-1.0	-47.89	326.93	5.65	-42.24
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834667	0	43	-1.0	-74.13	329.59	3.05	-71.08
CSC1=CC=CC=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834668	0	36	-1.0	-50.65	308.46	4.55	-46.10
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C)C(=O)[O-]	REAL300017834669	0	43	-1.0	-65.54	359.23	4.49	-61.05
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C(=O)[O-]	REAL300017834670	0	44	-1.0	-73.22	340.73	4.16	-69.06
COC1=C(F)C=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1[N+](=O)[O-]	REAL300017834671	0	38	-1.0	-45.66	347.75	5.20	-40.46
COC(=O)NC1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1[N+](=O)[O-]	REAL300017834672	0	42	-1.0	-50.92	372.39	3.82	-47.10
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017834673	0	43	-1.0	-57.84	383.18	6.19	-51.65
COC(=O)C1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C(OC)=C1	REAL300017834674	0	42	-1.0	-50.57	359.48	4.85	-45.72
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834675	0	35	-1.0	-48.77	322.84	6.06	-42.71
CC1=CC(C)=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1[N+](=O)[O-]	REAL300017834676	0	40	-1.0	-54.36	340.02	6.56	-47.80
C[C@@H]1C[C@@]1(CNS(=O)(=O)CC1=CC=CC2=CC=CN=C21)C(=O)[O-]	REAL300017834677	0	40	-1.0	-55.38	348.91	5.39	-49.99
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)[O-]	REAL300017834678	0	38	-1.0	-65.35	325.13	0.93	-64.42
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C)C(=O)[O-]	REAL300017834679	0	42	-1.0	-51.23	364.52	5.04	-46.19
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)C(=O)[O-]	REAL300017834680	0	37	-1.0	-54.56	333.42	4.33	-50.23
COC1=CC(F)=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C(F)=C1	REAL300017834681	0	36	-1.0	-49.72	322.19	3.94	-45.78
COC1=CC(F)=C(S(=O)(=O)[N-]C[C@@]2(C(=O)[O-])C[C@H]2C)C(F)=C1	REAL300017834681	1	35	-2.0	-126.64	318.24	3.77	-122.87
CCOC1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C(C)=C1	REAL300017834682	0	42	-1.0	-54.03	349.67	5.35	-48.68
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834683	0	40	-1.0	-53.46	361.77	0.31	-53.15
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834684	0	41	-1.0	-60.72	353.07	6.28	-54.44
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC=C1OC(F)F)C(=O)[O-]	REAL300017834685	0	36	-1.0	-55.29	311.45	4.58	-50.71
CSC1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1	REAL300017834686	0	36	-1.0	-48.92	324.46	5.15	-43.77
CCCOC(=O)C1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1	REAL300017834687	0	44	-1.0	-49.31	383.29	6.53	-42.78
CCC(=O)NC1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1	REAL300017834688	0	42	-1.0	-56.37	360.19	3.88	-52.49
C[C@@H]1C[C@@]1(CNS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017834689	0	38	-1.0	-48.25	346.71	6.06	-42.19
CCN(CC1=CC=CC=C1)S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834690	0	43	-1.0	-48.41	360.89	6.22	-42.19
CCN1C=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)N=C1C	REAL300017834691	0	38	-1.0	-55.99	327.82	4.31	-51.68
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017834692	0	31	-1.0	-48.57	294.91	3.10	-45.47
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC2=C1OCCO2)C(=O)[O-]	REAL300017834693	0	38	-1.0	-57.19	313.70	3.98	-53.21
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC2=NC=CC=C12)C(=O)[O-]	REAL300017834694	0	37	-1.0	-54.23	317.30	4.95	-49.28
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1)C(=O)[O-]	REAL300017834695	0	44	-1.0	-54.92	374.86	6.47	-48.45
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017834696	0	32	-1.0	-53.73	285.73	4.29	-49.44
C[C@@H]1C[C@@]1(C[N-]S(=O)(=O)C1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017834696	1	31	-2.0	-125.15	292.33	4.33	-120.82
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(Br)=CC=C1F)C(=O)[O-]	REAL300017834697	0	32	-1.0	-47.72	304.76	4.56	-43.16
CC1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1C(F)(F)F	REAL300017834698	0	38	-1.0	-46.62	338.70	5.65	-40.97
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300017834699	0	38	-1.0	-51.12	354.39	5.29	-45.83
CC1=NN(C)C2=NC=C(S(=O)(=O)NC[C@@]3(C(=O)[O-])C[C@H]3C)C=C12	REAL300017834700	0	40	-1.0	-50.64	350.54	4.09	-46.55
C[C@@H]1C[C@@]1(CNS(=O)(=O)CC1=CC=C(Br)C=C1F)C(=O)[O-]	REAL300017834701	0	35	-1.0	-50.09	335.63	5.50	-44.59
CC1=NOC2=NC=C(S(=O)(=O)NC[C@@]3(C(=O)[O-])C[C@H]3C)C=C12	REAL300017834702	0	36	-1.0	-52.35	320.87	1.45	-50.90
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(CCCCl)C=C1)C(=O)[O-]	REAL300017834703	0	41	-1.0	-50.02	366.70	6.99	-43.03
COCC1=CC=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834704	0	39	-1.0	-49.28	339.28	4.09	-45.19
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017834705	0	34	-1.0	-54.63	328.87	5.62	-49.01
COC(=O)C1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C(C(=O)OC)S1	REAL300017834706	0	41	-1.0	-52.42	378.26	5.56	-46.86
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834707	0	38	-1.0	-60.36	333.97	5.80	-54.56
C[C@@H]1C[C@@]1(CNS(=O)(=O)CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017834708	0	35	-1.0	-49.25	322.50	5.29	-43.96
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1)C(=O)[O-]	REAL300017834709	0	44	-1.0	-60.45	381.74	2.65	-57.80
C[C@@H]1C[C@@]1(CNS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL300017834710	0	39	-1.0	-47.66	353.98	4.87	-42.79
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(Br)=CC=C1Cl)C(=O)[O-]	REAL300017834711	0	32	-1.0	-47.07	308.14	4.86	-42.21
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C)C(=O)[O-]	REAL300017834712	0	40	-1.0	-51.72	350.77	1.89	-49.83
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834713	0	37	-2.0	-95.17	333.74	5.65	-89.52
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017834714	0	34	-2.0	-107.96	328.95	5.42	-102.54
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017834715	0	41	-2.0	-94.97	370.09	3.30	-91.67
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834716	0	42	-2.0	-106.57	365.51	5.87	-100.70
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834717	0	41	-2.0	-105.92	356.35	5.34	-100.58
COC1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1CC(=O)[O-]	REAL300017834718	0	41	-2.0	-118.81	363.15	5.06	-113.75
CC1=CC(C)=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1C(=O)[O-]	REAL300017834719	0	40	-2.0	-106.11	340.24	6.48	-99.63
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834720	0	38	-2.0	-106.44	333.01	3.99	-102.45
COC1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=CC(C(=O)[O-])=C1OC	REAL300017834721	0	42	-2.0	-106.62	367.91	4.84	-101.78
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1)C(=O)[O-]	REAL300017834722	0	45	-2.0	-95.83	389.60	5.77	-90.06
CCOC1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1C(=O)[O-]	REAL300017834723	0	41	-2.0	-118.10	361.83	5.90	-112.20
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017834724	0	31	-2.0	-97.69	307.64	4.34	-93.35
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CSC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017834725	0	31	-2.0	-103.20	302.98	3.92	-99.28
CC1=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C(C(=O)[O-])O1	REAL300017834726	0	34	-2.0	-99.33	314.32	4.16	-95.17
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017834727	0	40	-2.0	-110.29	354.86	4.70	-105.59
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017834728	0	44	-2.0	-98.99	393.37	5.95	-93.04
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017834729	0	38	-2.0	-95.43	356.67	5.86	-89.57
CC1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=CC=C1OCC(=O)[O-]	REAL300017834730	0	41	-2.0	-99.50	363.88	5.67	-93.83
CC1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=CC=C1OCCCC(=O)[O-]	REAL300017834731	0	47	-2.0	-98.79	406.32	6.60	-92.19
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017834732	0	34	-2.0	-97.83	340.36	5.78	-92.05
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C(=O)[O-]	REAL300017834733	0	34	-2.0	-96.96	330.54	5.24	-91.72
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017834734	0	31	-2.0	-97.32	321.91	4.28	-93.04
CC1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C(C)=C1C(=O)[O-]	REAL300017834735	0	40	-2.0	-104.29	346.95	6.17	-98.12
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834736	0	37	-2.0	-97.18	326.69	5.68	-91.50
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017834737	0	34	-2.0	-95.82	330.86	5.65	-90.17
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017834738	0	34	-2.0	-94.93	315.97	5.10	-89.83
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017834739	0	34	-2.0	-92.60	311.19	5.09	-87.51
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017834740	0	34	-2.0	-103.10	318.16	4.75	-98.35
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834741	0	37	-2.0	-95.46	342.52	6.05	-89.41
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017834742	0	34	-2.0	-100.10	333.39	5.46	-94.64
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017834743	0	34	-2.0	-97.37	331.04	5.37	-92.00
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1F	REAL300017834744	0	37	-2.0	-101.89	331.15	5.31	-96.58
CCOC(=O)C1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=CC=C1F	REAL300017834745	0	41	-1.0	-50.73	366.37	5.74	-44.99
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C(=O)[O-]	REAL300017834746	0	40	-1.0	-57.83	349.29	4.86	-52.97
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017834747	0	32	-1.0	-47.45	293.25	4.29	-43.16
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834748	0	51	-1.0	-66.08	414.78	7.13	-58.95
C[C@@H]1C[C@@]1(CNS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017834749	0	35	-1.0	-49.61	334.85	5.95	-43.66
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C#N)C=C1Cl)C(=O)[O-]	REAL300017834750	0	33	-1.0	-51.20	303.60	4.92	-46.28
CC(=O)NC1=CC(F)=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1Cl	REAL300017834751	0	39	-1.0	-52.67	351.83	3.44	-49.23
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017834752	0	40	-1.0	-49.72	342.22	4.76	-44.96
COC1=CC(Cl)=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1Cl	REAL300017834753	0	36	-1.0	-47.14	332.54	4.07	-43.07
CCC1=CC=CC(CC)=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834754	0	44	-1.0	-52.28	338.29	7.65	-44.63
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834755	0	44	-1.0	-58.66	368.88	3.49	-55.17
COC(=O)C1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=CS1	REAL300017834756	0	35	-1.0	-49.30	330.14	4.01	-45.29
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834757	0	41	-1.0	-60.19	366.64	6.74	-53.45
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300017834758	0	43	-1.0	-48.60	391.15	7.53	-41.07
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300017834759	0	38	-1.0	-52.97	348.00	5.24	-47.73
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300017834760	0	38	-1.0	-50.77	364.72	5.75	-45.02
COC(=O)C1=CC=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1C	REAL300017834761	0	41	-1.0	-55.95	344.84	5.89	-50.06
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017834762	0	34	-1.0	-47.48	330.62	5.77	-41.71
COC1=C(F)C=C(Br)C=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834763	0	36	-1.0	-49.23	336.57	5.03	-44.20
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834764	0	44	-1.0	-51.95	360.93	4.87	-47.08
CCOC(=O)N1CCC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)CC1	REAL300017834765	0	46	-1.0	-63.27	379.89	4.15	-59.12
CC1=NC(C2=CC=C(S(=O)(=O)NC[C@@]3(C(=O)[O-])C[C@H]3C)C=C2)=CO1	REAL300017834766	0	41	-1.0	-54.67	361.55	3.21	-51.46
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017834767	0	31	-1.0	-46.76	308.19	3.55	-43.21
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC2=CC=CC=C2O1)C(=O)[O-]	REAL300017834768	0	35	-1.0	-52.82	310.89	4.86	-47.96
C[C@@H]1C[C@@]1(C[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C(=O)[O-]	REAL300017834768	1	34	-2.0	-128.86	314.02	4.33	-124.53
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C2OCOC2=C1)C(=O)[O-]	REAL300017834769	0	35	-1.0	-47.85	310.31	2.78	-45.07
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C2OCCCC2=C1)C(=O)[O-]	REAL300017834770	0	40	-1.0	-49.54	338.85	4.77	-44.77
COC1=CC=C(Cl)C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834771	0	36	-1.0	-50.25	316.32	3.54	-46.71
COC(=O)C1=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C2=CC=CC=C2S1	REAL300017834772	0	41	-1.0	-55.48	362.40	7.31	-48.17
COC(=O)CC1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1	REAL300017834773	0	41	-1.0	-53.25	362.11	5.59	-47.66
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017834774	0	39	-1.0	-56.20	320.19	6.02	-50.18
CC1=CC=C(N2C=C(S(=O)(=O)NC[C@@]3(C(=O)[O-])C[C@H]3C)C=N2)C=C1	REAL300017834775	0	42	-1.0	-51.44	366.19	6.16	-45.28
C[C@@H]1C[C@@]1(CNS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017834776	0	50	-1.0	-58.95	421.52	6.61	-52.34
C[C@@H]1C[C@@]1(CNS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017834777	0	50	-1.0	-59.83	416.66	6.05	-53.78
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017834778	0	47	-1.0	-57.75	402.78	5.70	-52.05
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)S1	REAL300017834779	0	34	-1.0	-50.18	323.26	4.50	-45.68
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC[C@@]3(C(=O)[O-])C[C@H]3C)C=C21	REAL300017834780	0	43	-1.0	-59.99	363.96	5.19	-54.80
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017834781	0	32	-1.0	-53.42	312.48	5.68	-47.74
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(Cl)C(Br)=C1)C(=O)[O-]	REAL300017834782	0	32	-1.0	-47.06	321.29	5.22	-41.84
COC1=CC(C)=CC(C)=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834783	0	42	-1.0	-50.61	346.42	6.13	-44.48
CC1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=CC=C1C#N	REAL300017834784	0	36	-1.0	-47.47	325.14	5.04	-42.43
COC(=O)C1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1F	REAL300017834785	0	38	-1.0	-52.08	344.49	4.84	-47.24
COC1=CC=C(Cl)C=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834786	0	36	-1.0	-50.92	322.43	4.53	-46.39
COC1=CC=C(C)C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834787	0	39	-1.0	-55.01	325.35	4.69	-50.32
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C#N)C(Br)=C1)C(=O)[O-]	REAL300017834788	0	33	-1.0	-45.90	325.66	5.05	-40.85
COC1=CC(C)=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1Cl	REAL300017834789	0	39	-1.0	-52.28	341.35	5.24	-47.04
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)S1	REAL300017834790	0	38	-1.0	-49.64	355.03	5.12	-44.52
CC(=O)NC1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1F	REAL300017834791	0	39	-1.0	-52.33	344.94	3.19	-49.14
COC1=CC(Cl)=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1OC	REAL300017834792	0	40	-1.0	-49.02	345.74	3.42	-45.60
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1)C(=O)[O-]	REAL300017834793	0	36	-1.0	-51.84	326.57	4.12	-47.72
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1)C(=O)[O-]	REAL300017834794	0	35	-1.0	-49.61	325.43	5.53	-44.08
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1C	REAL300017834795	0	43	-1.0	-51.37	375.36	1.19	-50.18
CCOC(=O)C1=CC2=CC(S(=O)(=O)NC[C@@]3(C(=O)[O-])C[C@H]3C)=CC=C2S1	REAL300017834796	0	44	-1.0	-49.25	399.78	7.18	-42.07
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC(CC#N)=C1)C(=O)[O-]	REAL300017834797	0	36	-1.0	-52.83	326.47	5.53	-47.30
COC1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C(Br)=C1	REAL300017834798	0	36	-1.0	-52.63	327.11	4.53	-48.10
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1)C(=O)[O-]	REAL300017834799	0	37	-1.0	-57.83	340.99	-0.02	-57.85
CC1=CC2=C(C=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C)OCO2	REAL300017834800	0	38	-1.0	-51.94	322.43	3.93	-48.01
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834801	0	38	-1.0	-52.03	327.89	5.26	-46.77
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017834802	0	32	-1.0	-49.75	299.56	5.04	-44.71
CC1=CC(F)=CC(C)=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834803	0	38	-1.0	-48.69	317.33	6.25	-42.44
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(Cl)=CC=C1Br)C(=O)[O-]	REAL300017834804	0	32	-1.0	-53.03	317.37	5.47	-47.56
COC1=CC2=C(C=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C)OCC(=O)N2	REAL300017834805	0	42	-1.0	-53.35	356.37	1.24	-52.11
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C#N)S1)C(=O)[O-]	REAL300017834806	0	30	-1.0	-46.18	297.65	3.72	-42.46
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC2=NSN=C21)C(=O)[O-]	REAL300017834807	0	33	-1.0	-52.92	303.49	2.56	-50.36
COC1=CN=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834808	0	35	-1.0	-49.35	309.74	1.61	-47.74
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC(Br)=C1F)C(=O)[O-]	REAL300017834809	0	32	-1.0	-52.91	300.03	4.84	-48.07
COC(=O)C1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1OC	REAL300017834810	0	42	-1.0	-50.69	367.25	4.86	-45.83
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017834811	0	36	-1.0	-56.07	332.35	1.76	-54.31
CCOC1=CC=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834812	0	39	-1.0	-49.49	335.56	4.59	-44.90
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2)C(=O)[O-]	REAL300017834813	0	43	-1.0	-59.03	351.62	5.71	-53.32
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1)C(=O)[O-]	REAL300017834814	0	36	-1.0	-51.70	337.75	5.65	-46.05
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017834815	0	34	-2.0	-97.96	323.67	5.47	-92.49
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834816	0	38	-2.0	-110.18	334.05	4.57	-105.61
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017834817	0	35	-2.0	-113.07	321.50	2.97	-110.10
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017834818	0	38	-2.0	-99.91	345.08	6.00	-93.91
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017834819	0	34	-2.0	-102.70	328.99	5.51	-97.19
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017834820	0	40	-2.0	-98.05	357.19	6.29	-91.76
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F)C(=O)[O-]	REAL300017834821	0	34	-2.0	-102.11	311.87	4.49	-97.62
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017834822	0	37	-2.0	-99.07	335.79	5.48	-93.59
COC1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1C(=O)[O-]	REAL300017834823	0	38	-2.0	-110.84	339.97	4.99	-105.85
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017834824	0	38	-2.0	-99.14	344.70	4.98	-94.16
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017834825	0	38	-2.0	-96.73	346.86	5.38	-91.35
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F)C(=O)[O-]	REAL300017834826	0	34	-2.0	-92.89	307.79	4.80	-88.09
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017834827	0	34	-2.0	-99.82	326.13	5.11	-94.71
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834828	0	37	-2.0	-112.57	330.45	5.30	-107.27
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017834829	0	42	-2.0	-97.67	377.37	6.12	-91.55
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017834830	0	34	-2.0	-95.81	318.39	4.54	-91.27
C[C@@H]1C[C@@]1(C[N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017834830	1	33	-3.0	-188.53	320.47	4.87	-183.66
CC1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=CC(C(=O)[O-])=C1C	REAL300017834831	0	40	-2.0	-108.29	349.19	6.10	-102.19
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017834832	0	36	-2.0	-93.46	337.76	5.70	-87.76
COC1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C(Cl)C=C1C(=O)[O-]	REAL300017834833	0	38	-2.0	-101.45	342.40	4.85	-96.60
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017834834	0	34	-2.0	-99.06	329.86	5.21	-93.85
CC1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=CC(C(=O)[O-])=C1F	REAL300017834835	0	37	-2.0	-112.63	337.52	5.58	-107.05
CC1=CC(F)=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1C(=O)[O-]	REAL300017834836	0	37	-2.0	-102.29	326.57	5.01	-97.28
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1Cl	REAL300017834837	0	37	-2.0	-102.01	332.91	5.56	-96.45
CC1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=CC(C(=O)[O-])=C1Cl	REAL300017834838	0	37	-2.0	-109.87	343.91	5.88	-103.99
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834839	0	37	-2.0	-94.64	337.59	6.06	-88.58
COC1=CC(Cl)=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1C(=O)[O-]	REAL300017834840	0	38	-2.0	-107.84	342.43	4.86	-102.98
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F)C(=O)[O-]	REAL300017834841	0	38	-2.0	-98.51	349.66	5.26	-93.25
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017834842	0	36	-2.0	-93.89	327.02	6.55	-87.34
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017834843	0	31	-2.0	-98.41	305.87	3.87	-94.54
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017834844	0	37	-2.0	-100.89	334.85	5.70	-95.19
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017834845	0	36	-2.0	-109.79	337.89	5.98	-103.81
CC1=CC(C)=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C(C)=C1CC(=O)[O-]	REAL300017834846	0	46	-2.0	-106.93	376.80	7.75	-99.18
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-])C(=O)[O-]	REAL300017834847	0	36	-2.0	-111.36	334.82	6.70	-104.66
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017834848	0	43	-2.0	-102.01	361.53	6.61	-95.40
CC1=C(Cl)C=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1C(=O)[O-]	REAL300017834849	0	37	-2.0	-96.61	343.30	6.10	-90.51
CC1=C(F)C=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1C(=O)[O-]	REAL300017834850	0	37	-2.0	-95.50	334.51	5.71	-89.79
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017834851	0	40	-2.0	-118.58	353.37	7.11	-111.47
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC(Cl)=C1C#N)C(=O)[O-]	REAL300017834852	0	33	-1.0	-51.66	305.20	4.52	-47.14
CC1=CC=C(C#N)C=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834853	0	36	-1.0	-54.22	316.63	5.77	-48.45
COC1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1C(=O)N(C)C	REAL300017834854	0	46	-1.0	-54.92	384.48	3.95	-50.97
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017834855	0	40	-1.0	-49.37	358.00	5.49	-43.88
CC1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=CC=C1[N+](=O)[O-]	REAL300017834856	0	37	-1.0	-46.91	328.34	5.31	-41.60
CC1=CC=C(Br)C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834857	0	35	-1.0	-55.18	321.98	5.60	-49.58
COC(=O)C1=COC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834858	0	35	-1.0	-52.00	324.14	2.86	-49.14
COC(=O)C1=COC(S(=O)(=O)[N-]C[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834858	1	34	-2.0	-122.80	320.42	2.95	-119.85
COC1=CC=CC=C1N1C=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=N1	REAL300017834859	0	43	-1.0	-54.76	372.90	4.91	-49.85
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CN=C2C=CSC2=C1)C(=O)[O-]	REAL300017834860	0	34	-1.0	-50.05	316.21	3.85	-46.20
CC(=O)N(C)C1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1	REAL300017834861	0	42	-1.0	-54.52	351.76	4.34	-50.18
COC1=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)SC=C1	REAL300017834862	0	33	-1.0	-59.69	299.12	2.63	-57.06
CC(=O)NC1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=CC=C1C	REAL300017834863	0	42	-1.0	-65.48	355.70	4.28	-61.20
C[C@@H]1C[C@@]1(CNS(=O)(=O)CCCC(F)(F)F)C(=O)[O-]	REAL300017834864	0	34	-1.0	-48.06	309.19	4.00	-44.06
C[C@@H]1C[C@@]1(CNS(=O)(=O)CC1=NOC2=CC=CC=C21)C(=O)[O-]	REAL300017834865	0	37	-1.0	-51.63	332.37	4.19	-47.44
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2)C(=O)[O-]	REAL300017834866	0	38	-1.0	-55.43	331.27	1.73	-53.70
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C2CCCN(C)C2=C1)C(=O)[O-]	REAL300017834867	0	44	-1.0	-52.13	359.61	4.69	-47.44
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1)C(=O)[O-]	REAL300017834868	0	34	-1.0	-46.72	318.94	3.60	-43.12
CC1=CC=C(Cl)C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834869	0	35	-1.0	-49.44	308.20	4.90	-44.54
COC1=CC=CC(OC)=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834870	0	40	-1.0	-56.00	339.25	4.68	-51.32
CC1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=CN=C1Cl	REAL300017834871	0	34	-1.0	-49.83	311.76	3.69	-46.14
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1)C(=O)[O-]	REAL300017834872	0	38	-1.0	-51.40	335.64	3.18	-48.22
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CSC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017834873	0	31	-1.0	-46.58	304.03	4.08	-42.50
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017834874	0	41	-1.0	-48.14	358.14	5.81	-42.33
CC1=CC=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1C#N	REAL300017834875	0	36	-1.0	-58.05	303.69	4.74	-53.31
COC1=CC(OC)=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834876	0	40	-1.0	-51.17	343.21	2.98	-48.19
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(C#N)=CC=C1Cl)C(=O)[O-]	REAL300017834877	0	33	-1.0	-48.75	307.62	4.63	-44.12
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C2C(=C1)N=CN2C)C(=O)[O-]	REAL300017834878	0	38	-1.0	-60.25	329.37	5.82	-54.43
CC1=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C2=NC=CC=C2C=C1	REAL300017834879	0	40	-1.0	-55.21	336.14	6.16	-49.05
CCC1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1CC	REAL300017834880	0	44	-1.0	-48.70	361.29	6.94	-41.76
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834881	0	40	-1.0	-47.27	339.15	6.85	-40.42
CC1=CC=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1Cl	REAL300017834882	0	35	-1.0	-54.51	301.52	5.13	-49.38
COC(=O)C1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C(C)O1	REAL300017834883	0	38	-1.0	-46.27	344.30	3.66	-42.61
CC1=C(C)SC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834884	0	35	-1.0	-48.74	318.79	4.58	-44.16
CC1=CC=CC(F)=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834885	0	35	-1.0	-50.51	291.81	5.03	-45.48
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(Cl)=CN=C1N)C(=O)[O-]	REAL300017834886	0	33	-1.0	-44.76	306.49	1.96	-42.80
CCC1=NC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)S1	REAL300017834887	0	34	-1.0	-47.97	314.24	2.95	-45.02
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC=C1C1=CC=NO1)C(=O)[O-]	REAL300017834888	0	38	-1.0	-46.26	323.94	6.16	-40.10
COC(=O)C1=NSC=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834889	0	34	-1.0	-58.97	313.62	3.34	-55.63
COC(=O)C1=C(S(=O)(=O)[N-]C[C@@]2(C(=O)[O-])C[C@H]2C)SC=N1	REAL300017834890	0	33	-2.0	-130.03	320.70	1.97	-128.06
COC(=O)C1=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)SC=N1	REAL300017834890	1	34	-1.0	-58.80	324.08	1.92	-56.88
CC1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=CC(C)=C1F	REAL300017834891	0	38	-1.0	-46.89	331.22	5.72	-41.17
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1)C(=O)[O-]	REAL300017834892	0	40	-1.0	-59.15	342.45	2.78	-56.37
C[C@@H]1C[C@@]1(CNS(=O)(=O)N1CCC2(CC1)OCCO2)C(=O)[O-]	REAL300017834893	0	43	-1.0	-55.63	348.20	2.22	-53.41
COC(=O)C1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=CN1C	REAL300017834894	0	39	-1.0	-55.51	345.38	4.46	-51.05
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CN=CC(Cl)=C1)C(=O)[O-]	REAL300017834895	0	31	-1.0	-46.43	296.93	2.83	-43.60
CC1=CC=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1F	REAL300017834896	0	35	-1.0	-55.49	299.70	4.88	-50.61
CC(C)C(=O)C1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1	REAL300017834897	0	43	-1.0	-51.63	367.62	5.98	-45.65
C[C@@H]1C[C@@]1(CNS(=O)(=O)CC1=CC(Cl)=CC=C1F)C(=O)[O-]	REAL300017834898	0	35	-1.0	-49.94	331.05	5.39	-44.55
C[C@@H]1C[C@@]1(CNS(=O)(=O)CC1=CC=C(F)C(Cl)=C1)C(=O)[O-]	REAL300017834899	0	35	-1.0	-48.07	330.56	5.64	-42.43
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017834900	0	32	-1.0	-56.57	297.16	5.27	-51.30
C[C@@H]1C[C@@]1(C[N-]S(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017834900	1	31	-2.0	-126.31	296.32	4.99	-121.32
CC1=CC(F)=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834901	0	35	-1.0	-48.39	312.04	5.10	-43.29
COC1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=CN=C1Cl	REAL300017834902	0	35	-1.0	-47.10	325.08	2.32	-44.78
C[C@@H]1C[C@@]1(CNS(=O)(=O)CC1=CC(C#N)=CC=C1F)C(=O)[O-]	REAL300017834903	0	36	-1.0	-51.85	335.19	5.26	-46.59
COC(=O)C1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=N1	REAL300017834904	0	37	-1.0	-48.79	334.94	3.19	-45.60
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017834905	0	31	-1.0	-49.37	302.41	3.53	-45.84
C[C@@H]1C[C@@]1(C[N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017834905	1	30	-2.0	-119.17	299.50	3.65	-115.52
COCC1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1	REAL300017834906	0	39	-1.0	-49.36	340.23	3.87	-45.49
COC1=CC(C#N)=CC=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834907	0	37	-1.0	-48.72	325.54	4.59	-44.13
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834908	0	38	-1.0	-47.89	355.75	5.53	-42.36
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2)C(=O)[O-]	REAL300017834909	0	35	-1.0	-52.81	314.44	2.03	-50.78
CCOC1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=N1	REAL300017834910	0	38	-1.0	-47.82	333.24	1.98	-45.84
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017834911	0	41	-1.0	-60.30	370.19	2.35	-57.95
CC(=O)NC1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=CC=C1F	REAL300017834912	0	39	-1.0	-56.38	344.93	3.18	-53.20
CC(=O)N1CCCC2=CC=C(S(=O)(=O)NC[C@@]3(C(=O)[O-])C[C@H]3C)C=C21	REAL300017834913	0	46	-1.0	-66.01	378.13	5.78	-60.23
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC2=C1OCO2)C(=O)[O-]	REAL300017834914	0	35	-1.0	-56.66	301.47	3.02	-53.64
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834915	0	38	-1.0	-51.53	337.11	6.11	-45.42
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834916	0	42	-1.0	-61.76	366.40	1.53	-60.23
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC[C@@]3(C(=O)[O-])C[C@H]3C)C=C2CC1	REAL300017834917	0	49	-1.0	-57.46	397.85	6.09	-51.37
COC(=O)C1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1C(F)(F)F	REAL300017834918	0	41	-1.0	-47.79	369.20	5.59	-42.20
CC(C)C1=CC=C(Cl)C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834919	0	41	-1.0	-48.92	347.08	6.15	-42.77
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CSC2=CC=CC=C12)C(=O)[O-]	REAL300017834920	0	35	-1.0	-49.96	311.56	5.04	-44.92
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017834921	0	35	-1.0	-53.53	322.88	6.57	-46.96
COCCNC(=O)C1=CC=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834922	0	46	-1.0	-54.69	395.76	2.56	-52.13
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834923	0	45	-1.0	-55.85	382.23	5.61	-50.24
CCOC(=O)C1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=CC=C1C	REAL300017834924	0	44	-1.0	-53.38	373.80	6.58	-46.80
CCOC(=O)CC1=CC=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834925	0	44	-1.0	-52.38	383.05	6.73	-45.65
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1OC	REAL300017834926	0	43	-1.0	-56.82	376.35	4.18	-52.64
CCOC(=O)C1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C(F)C=C1C	REAL300017834927	0	44	-1.0	-48.52	374.66	6.05	-42.47
C[C@@H]1C[C@@]1(CNS(=O)(=O)CCC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300017834928	0	38	-1.0	-48.38	347.34	6.16	-42.22
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834929	0	41	-1.0	-51.93	360.05	5.51	-46.42
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017834930	0	42	-1.0	-55.57	355.30	7.89	-47.68
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1	REAL300017834931	0	46	-1.0	-53.28	404.30	1.93	-51.35
C[C@@H]1C[C@@]1(CNS(=O)(=O)CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017834932	0	35	-1.0	-49.05	325.72	5.41	-43.64
CCOC(=O)C(=O)C1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=CN1C	REAL300017834933	0	44	-1.0	-53.56	386.23	5.58	-47.98
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017834934	0	36	-1.0	-56.97	328.85	5.36	-51.61
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C(F)F)C=C1)C(=O)[O-]	REAL300017834935	0	35	-1.0	-50.84	319.33	5.07	-45.77
CC1=NC(Cl)=CC=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834936	0	34	-1.0	-48.68	307.99	4.01	-44.67
CC1=NC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C(Br)N1C	REAL300017834937	0	35	-1.0	-53.92	324.63	3.94	-49.98
CC1=NC(S(=O)(=O)[N-]C[C@@]2(C(=O)[O-])C[C@H]2C)=C(Br)N1C	REAL300017834937	1	34	-2.0	-132.63	324.89	3.39	-129.24
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017834938	0	33	-1.0	-47.82	306.24	3.18	-44.64
COC(=O)C(C)(C)CS(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834939	0	40	-1.0	-49.52	333.13	4.28	-45.24
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834940	0	45	-1.0	-55.04	375.56	5.17	-49.87
COC(=O)C1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C(F)=C1	REAL300017834941	0	38	-1.0	-51.97	334.14	4.89	-47.08
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834942	0	43	-1.0	-54.89	374.07	3.52	-51.37
CC1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1C(=O)OC(C)C	REAL300017834943	0	47	-1.0	-53.56	394.04	7.30	-46.26
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1	REAL300017834944	0	44	-1.0	-55.91	388.82	3.36	-52.55
COC(=O)C1(CS(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)CCCC1	REAL300017834945	0	44	-1.0	-51.40	358.05	5.24	-46.16
COCC1=CC(Cl)=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834946	0	39	-1.0	-47.94	356.03	4.60	-43.34
CC1=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=CC=C1C(F)(F)F	REAL300017834947	0	38	-1.0	-46.24	338.69	5.64	-40.60
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C(=O)[O-]	REAL300017834948	0	43	-1.0	-47.92	391.15	7.53	-40.39
COC(=O)CC1=CC=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834949	0	41	-1.0	-52.65	361.17	5.80	-46.85
C[C@@H]1C[C@@]1(CNS(=O)(=O)CC12CCC(CC1)C2)C(=O)[O-]	REAL300017834950	0	42	-1.0	-47.18	332.82	5.76	-41.42
C[C@@H]1C[C@@]1(CNS(=O)(=O)CCC1=CC=CC=C1Br)C(=O)[O-]	REAL300017834951	0	38	-1.0	-49.40	346.71	6.33	-43.07
COC(=O)C1(CS(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)CCC1	REAL300017834952	0	41	-1.0	-53.61	346.63	4.52	-49.09
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C(C(F)(F)F)S1)C(=O)[O-]	REAL300017834953	0	32	-1.0	-45.03	317.71	4.37	-40.66
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834954	0	45	-1.0	-52.97	394.07	4.73	-48.24
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834955	0	48	-1.0	-52.70	415.93	5.66	-47.04
COC(=O)C1(CS(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)CCCCC1	REAL300017834956	0	47	-1.0	-62.96	367.31	5.95	-57.01
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834957	0	40	-1.0	-54.28	355.74	5.16	-49.12
C[C@@H]1C[C@@]1(C[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017834958	0	33	-2.0	-135.58	308.62	3.09	-132.49
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017834958	1	34	-1.0	-57.15	311.31	3.12	-54.03
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CNC2=CC=CC=C12)C(=O)[O-]	REAL300017834959	0	36	-1.0	-53.19	311.72	3.82	-49.37
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1)C(=O)[O-]	REAL300017834960	0	45	-1.0	-55.04	384.98	7.99	-47.05
C[C@@H]1C[C@@]1(CNS(=O)(=O)CC1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017834961	0	35	-1.0	-48.57	340.56	5.86	-42.71
C[C@@H]1C[C@@]1(CNS(=O)(=O)CC1=CC=CC(F)=C1Br)C(=O)[O-]	REAL300017834962	0	35	-1.0	-49.03	331.43	5.45	-43.58
COC1=CC=C(Br)C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1F	REAL300017834963	0	36	-1.0	-53.34	330.24	4.48	-48.86
COC1=CC=C(Br)C(S(=O)(=O)[N-]C[C@@]2(C(=O)[O-])C[C@H]2C)=C1F	REAL300017834963	1	35	-2.0	-130.31	329.20	4.43	-125.88
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834964	0	42	-1.0	-48.50	359.73	6.45	-42.05
C[C@@H]1C[C@@]1(CNS(=O)(=O)CCC(C)(C)C1CC1)C(=O)[O-]	REAL300017834965	0	44	-1.0	-46.76	348.50	5.79	-40.97
C[C@@H]1C[C@@]1(CNS(=O)(=O)C=CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017834966	0	36	-1.0	-49.11	330.36	5.98	-43.13
C[C@@H]1C[C@@]1(CNS(=O)(=O)CCCC1=CC=CC=C1)C(=O)[O-]	REAL300017834967	0	41	-1.0	-48.39	350.97	6.64	-41.75
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017834968	0	34	-2.0	-95.39	322.53	4.57	-90.82
C[C@@H]1C[C@@]1(C[N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017834968	1	33	-3.0	-184.56	325.14	4.90	-179.66
CC1=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C(C(N)=O)O1	REAL300017834969	0	36	-1.0	-47.87	325.98	-0.29	-48.16
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1OC	REAL300017834970	0	45	-2.0	-113.07	383.84	5.27	-107.80
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834971	0	38	-2.0	-101.78	333.16	4.76	-97.02
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017834972	0	34	-2.0	-108.60	309.99	4.45	-104.15
CCCC1=CC=CC=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834973	0	41	-1.0	-54.87	334.93	6.99	-47.88
C[C@@H]1C[C@@]1(CNS(=O)(=O)CC1=NOC2=C1CCCC2)C(=O)[O-]	REAL300017834974	0	41	-1.0	-53.34	347.40	4.85	-48.49
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CSC=C1C(F)F)C(=O)[O-]	REAL300017834975	0	32	-1.0	-59.69	297.30	4.54	-55.15
C[C@@H]1C[C@@]1(CNS(=O)(=O)CCC1=CC=CC(F)=C1)C(=O)[O-]	REAL300017834976	0	38	-1.0	-48.87	337.02	5.72	-43.15
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834977	0	48	-1.0	-52.24	398.75	7.14	-45.10
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=CC2=CC=NC=C21)C(=O)[O-]	REAL300017834978	0	37	-1.0	-59.29	317.39	5.03	-54.26
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)NC[C@@]3(C(=O)[O-])C[C@H]3C)=CC=C21	REAL300017834979	0	52	-1.0	-60.06	411.22	6.59	-53.47
COC(=O)C1=CN(C)C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834980	0	39	-1.0	-56.86	341.53	4.72	-52.14
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1)C(=O)[O-]	REAL300017834981	0	46	-1.0	-49.62	379.74	4.45	-45.17
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1)C(=O)[O-]	REAL300017834982	0	47	-1.0	-59.85	395.82	6.82	-53.03
CCC(=O)N1CCC2=CC=C(S(=O)(=O)NC[C@@]3(C(=O)[O-])C[C@H]3C)C=C21	REAL300017834983	0	46	-1.0	-66.41	385.96	6.10	-60.31
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CN(C2CCC2)N=C1)C(=O)[O-]	REAL300017834984	0	39	-1.0	-53.59	330.97	4.15	-49.44
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=NN1C1CCC1)C(=O)[O-]	REAL300017834985	0	39	-1.0	-48.47	332.80	4.03	-44.44
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=NN1CC1CCC1)C(=O)[O-]	REAL300017834986	0	42	-1.0	-50.23	343.46	5.29	-44.94
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017834987	0	36	-3.0	-180.01	341.08	5.49	-174.52
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300017834988	0	38	-2.0	-117.60	342.10	3.82	-113.78
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-])C(=O)[O-]	REAL300017834989	0	34	-3.0	-180.72	312.03	3.36	-177.36
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O)C(=O)[O-]	REAL300017834989	1	35	-2.0	-101.61	323.63	2.30	-99.31
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1)C(=O)[O-]	REAL300017834990	0	33	-2.0	-101.41	305.79	3.15	-98.26
CC1=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C(C(=O)[O-])=NN1	REAL300017834991	0	34	-2.0	-126.40	305.64	2.59	-123.81
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NC[C@@]1(C(=O)[O-])C[C@H]1C	REAL300017834992	0	37	-2.0	-104.44	328.76	5.98	-98.46
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017834993	0	31	-2.0	-98.48	305.45	3.34	-95.14
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1)C(=O)[O-]	REAL300017834994	0	38	-1.0	-52.05	347.95	5.38	-46.67
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CC=C2NC(=O)COC2=C1)C(=O)[O-]	REAL300017834995	0	38	-1.0	-52.02	335.89	1.39	-50.63
C[C@@H]1C[C@@]1(C[N-]S(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017834996	0	28	-2.0	-120.32	284.36	2.78	-117.54
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017834996	1	29	-1.0	-48.09	288.28	2.73	-45.36
C[C@@H]1C[C@@]1(CNS(=O)(=O)C1=CN=C2CCCCN12)C(=O)[O-]	REAL300017834997	0	39	-1.0	-52.50	327.66	4.24	-48.26
COC1=C(F)C=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1F	REAL300017834998	0	36	-1.0	-46.95	330.10	3.91	-43.04
COC1=CC(F)=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1F	REAL300017834999	0	36	-1.0	-47.97	319.43	3.31	-44.66
CCCCCOC1=CC=C(S(=O)(=O)NC[C@@]2(C(=O)[O-])C[C@H]2C)C=C1C(C)C	REAL300017835000	0	57	-1.0	-48.59	458.67	8.98	-39.61
CC1=CC=C(CS(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1F	REAL300017839148	0	36	-1.0	-55.32	325.13	5.59	-49.73
N#CCC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839149	0	34	-1.0	-57.06	316.54	5.36	-51.70
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC(F)=C1F	REAL300017839150	0	36	-1.0	-52.65	340.14	4.92	-47.73
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC3=C4C(=C1)CC(=O)N4CCC3)C2	REAL300017839151	0	42	-1.0	-55.36	358.64	5.62	-49.74
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)N1CCC3(CCCCC3)CC1)C2	REAL300017839152	0	48	-1.0	-49.71	361.38	5.87	-43.84
CC1=NC2=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=CC=C2C=C1	REAL300017839153	0	38	-1.0	-58.34	327.25	5.96	-52.38
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-])C2	REAL300017839154	0	38	-1.0	-57.31	339.14	6.06	-51.25
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN(C3CCOCC3)N=C1)C2	REAL300017839155	0	41	-1.0	-53.51	351.73	2.73	-50.78
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839156	0	44	-1.0	-55.50	396.78	5.25	-50.25
N#CC1=CC(F)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1Br	REAL300017839157	0	31	-1.0	-49.48	312.77	4.84	-44.64
N#CC1=CC(F)=C(S(=O)(=O)[N-][C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1Br	REAL300017839157	1	30	-2.0	-106.46	316.80	4.84	-101.62
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1CCC(F)CC1)C2	REAL300017839158	0	39	-1.0	-53.78	321.79	5.34	-48.44
CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1Cl	REAL300017839159	0	33	-1.0	-50.48	309.72	5.29	-45.19
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C3CCC(=O)C3=C1)C2	REAL300017839160	0	36	-1.0	-55.64	322.63	5.17	-50.47
CC1=CSC(C2=CC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C2)=N1	REAL300017839161	0	39	-1.0	-52.85	360.53	5.65	-47.20
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1F	REAL300017839162	0	36	-1.0	-52.03	341.72	5.07	-46.96
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-][C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1F	REAL300017839162	1	35	-2.0	-120.85	346.00	5.06	-115.79
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839163	0	39	-1.0	-53.92	347.03	5.21	-48.71
CC1=C(Br)C=CC=C1CS(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839164	0	36	-1.0	-53.16	330.82	6.05	-47.11
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=CC(F)=CC=C1Cl)C2	REAL300017839165	0	33	-1.0	-53.10	318.07	5.39	-47.71
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1)C2	REAL300017839166	0	30	-1.0	-48.68	312.55	5.31	-43.37
CC1=CC(C(N)=O)=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839167	0	37	-1.0	-56.87	330.44	1.61	-55.26
CCCCCCCCOC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839168	0	55	-1.0	-51.76	454.63	9.11	-42.65
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839169	0	45	-1.0	-55.63	384.45	6.53	-49.10
CCC1CCN(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)CC1	REAL300017839170	0	41	-1.0	-50.52	328.07	4.48	-46.04
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CCC1=CC=C(F)C=C1)C2	REAL300017839171	0	36	-1.0	-53.95	325.99	5.74	-48.21
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CCC1=CC=CC=C1F)C2	REAL300017839172	0	36	-1.0	-53.73	325.45	5.70	-48.03
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CCC1=CC=CC=C1Cl)C2	REAL300017839173	0	36	-1.0	-52.88	332.55	6.03	-46.85
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839174	0	34	-1.0	-51.49	321.54	4.71	-46.78
COC1=CC2=C(C=C1S(=O)(=O)N[C@@H]1C[C@@]3(C(=O)[O-])C[C@@H]13)C(=O)NCCC2	REAL300017839175	0	45	-1.0	-58.84	379.10	3.03	-55.81
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)S2)C1	REAL300017839176	0	41	-1.0	-54.61	364.41	4.62	-49.99
CC1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)SC2=CC=C(C#N)C=C12	REAL300017839177	0	37	-1.0	-52.39	344.75	6.31	-46.08
COC1CCN(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)CC1	REAL300017839178	0	39	-1.0	-51.50	325.09	2.39	-49.11
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=CC(F)=CC=C1Br)C2	REAL300017839179	0	33	-1.0	-52.67	321.32	5.51	-47.16
CCC(C)OC1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839180	0	43	-1.0	-52.03	364.63	5.84	-46.19
CC(CC(F)(F)F)CS(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839181	0	35	-1.0	-53.92	309.84	4.39	-49.53
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C([N+](=O)[O-])C3=CC=CN=C3C=C1)C2	REAL300017839182	0	37	-1.0	-59.38	339.43	5.96	-53.42
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=C2)=N1	REAL300017839183	0	42	-1.0	-53.22	368.05	4.07	-49.15
COC1=CC(F)=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839184	0	34	-1.0	-53.17	309.66	4.00	-49.17
COC(=O)C1=C(C)C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)O1	REAL300017839185	0	36	-1.0	-51.41	331.69	3.57	-47.84
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-][C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)O1	REAL300017839185	1	35	-2.0	-112.37	328.63	3.26	-109.11
CCC1=NC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CN1CC1CC1	REAL300017839186	0	43	-1.0	-55.49	372.94	6.13	-49.36
CC(=O)N1CC2=CC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C2C1	REAL300017839187	0	41	-1.0	-57.07	359.50	4.74	-52.33
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN=C(C3CC3)S1)C2	REAL300017839188	0	33	-1.0	-51.55	314.31	3.69	-47.86
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN=C3NC=C(Br)C=C13)C2	REAL300017839189	0	33	-1.0	-58.25	324.01	3.99	-54.26
CCCOC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C(C)C	REAL300017839190	0	49	-1.0	-51.74	405.74	7.23	-44.51
CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(C)=C1[N+](=O)[O-]	REAL300017839191	0	38	-1.0	-55.55	338.81	6.52	-49.03
CN1N=CC(C2CC2)=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839192	0	37	-1.0	-50.88	319.63	4.02	-46.86
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1)C2	REAL300017839193	0	43	-1.0	-52.15	376.87	6.44	-45.71
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(OCC3=CC=CC=C3)C(F)=C1)C2	REAL300017839194	0	44	-1.0	-53.13	391.74	7.54	-45.59
COC(CS(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12)C1=CC=C(F)C=C1	REAL300017839195	0	40	-1.0	-53.00	357.41	4.86	-48.14
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC3=C4C(=C1)CCC(=O)N4CC3)C2	REAL300017839196	0	42	-1.0	-55.67	358.48	5.62	-50.05
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1Cl	REAL300017839197	0	38	-1.0	-52.58	356.14	3.08	-49.50
COC(=O)C1=CC=CC2=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=CC=C12	REAL300017839198	0	42	-1.0	-53.15	365.70	7.05	-46.10
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C	REAL300017839199	0	41	-1.0	-54.11	358.97	3.27	-50.84
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1(C(F)F)CCCC1)C2	REAL300017839200	0	39	-1.0	-50.75	322.75	5.41	-45.34
CCOC1(CS(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)CCOCC1	REAL300017839201	0	44	-1.0	-53.62	352.21	2.92	-50.70
CCOC(CS(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12)C1CC1	REAL300017839202	0	40	-1.0	-53.79	339.60	4.48	-49.31
COC(=O)C1=CC(F)=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1F	REAL300017839203	0	36	-1.0	-52.22	331.39	4.63	-47.59
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-][C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1F	REAL300017839203	1	35	-2.0	-120.14	335.68	4.62	-115.52
CC(=O)N1CCC2=CC(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=C(Cl)C=C21	REAL300017839204	0	41	-1.0	-63.12	367.34	5.77	-57.35
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839205	0	33	-1.0	-50.21	316.16	2.80	-47.41
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC(SC3=CC=CC=C3)=C1)C2	REAL300017839206	0	41	-1.0	-52.21	375.14	8.28	-43.93
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839207	0	33	-1.0	-47.88	316.98	5.63	-42.25
CC1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1Br	REAL300017839208	0	33	-1.0	-53.42	309.33	5.49	-47.93
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839209	0	36	-1.0	-57.91	331.26	5.28	-52.63
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN(C3CCOC3)N=C1)C2	REAL300017839210	0	38	-1.0	-54.04	333.45	1.94	-52.10
COC1=CC(Br)=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839211	0	34	-1.0	-51.27	325.37	4.10	-47.17
COC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1[N+](=O)[O-]	REAL300017839212	0	36	-1.0	-54.00	329.79	4.93	-49.07
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839213	0	36	-1.0	-49.41	328.43	6.07	-43.34
COCCN1C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=N1	REAL300017839214	0	37	-1.0	-53.49	334.32	1.80	-51.69
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839215	0	43	-1.0	-51.98	362.94	5.66	-46.32
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1)C2	REAL300017839216	0	37	-1.0	-57.01	338.65	4.73	-52.28
CCCCCCCCN1N=C(C)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1C	REAL300017839217	0	57	-1.0	-54.76	459.89	8.69	-46.07
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1)C2	REAL300017839218	0	38	-1.0	-57.68	347.82	6.35	-51.33
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(F)C(Br)=C1)C2	REAL300017839219	0	30	-1.0	-51.21	301.51	4.84	-46.37
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=CC=C(F)C=C1F)C2	REAL300017839220	0	33	-1.0	-54.94	310.07	4.99	-49.95
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C3CCS(=O)(=O)C3=C1)C2	REAL300017839221	0	37	-1.0	-67.33	338.86	2.06	-65.27
CCN1C(=O)OC2=CC(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=CC=C21	REAL300017839222	0	39	-1.0	-58.57	350.22	5.14	-53.43
CC1=C(Br)C=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839223	0	33	-1.0	-51.14	307.47	5.57	-45.57
COCC1=CC=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839224	0	37	-1.0	-51.21	320.19	4.28	-46.93
COC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1Br	REAL300017839225	0	34	-1.0	-51.11	324.42	4.15	-46.96
CS(=O)(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C(Cl)S1	REAL300017839226	0	33	-1.0	-56.93	343.45	1.28	-55.65
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1)C2	REAL300017839227	0	33	-1.0	-55.36	318.53	3.25	-52.11
CC1(C)CC2=CC(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=CC=C2O1	REAL300017839228	0	41	-1.0	-52.40	351.91	5.42	-46.98
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1F	REAL300017839229	0	38	-1.0	-56.81	353.21	0.96	-55.85
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1F	REAL300017839230	0	41	-1.0	-55.98	374.67	1.85	-54.13
CCC(=O)NCC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1OC	REAL300017839231	0	47	-1.0	-55.83	405.19	3.35	-52.48
CCC1=CC=C(CS(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839232	0	39	-1.0	-53.65	340.99	6.33	-47.32
COC1=CC=C(Br)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839233	0	34	-1.0	-52.48	320.58	4.20	-48.28
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(OCC3CCOC3)C(F)=C1)C2	REAL300017839234	0	45	-1.0	-52.80	388.25	4.62	-48.18
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839235	0	39	-1.0	-62.00	356.41	2.60	-59.40
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C3N=C(Cl)SC3=C1)C2	REAL300017839236	0	32	-1.0	-51.31	322.84	4.09	-47.22
CC(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1Br	REAL300017839237	0	35	-1.0	-53.28	331.82	5.23	-48.05
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839238	0	35	-1.0	-56.92	328.25	5.14	-51.78
N#CC1=CC(Br)=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839239	0	31	-1.0	-51.14	316.63	5.18	-45.96
CCOC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1Br	REAL300017839240	0	37	-1.0	-53.01	346.27	5.07	-47.94
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1)C2	REAL300017839241	0	44	-1.0	-57.83	391.59	3.60	-54.23
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=C(F)C=CC=C1F)C2	REAL300017839242	0	33	-1.0	-55.56	308.70	4.95	-50.61
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839243	0	43	-1.0	-52.19	385.25	5.82	-46.37
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(Cl)C=C(F)C=C1Br)C2	REAL300017839244	0	30	-1.0	-47.84	302.81	5.54	-42.30
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=C(Cl)C=C(F)C=C1Br)C2	REAL300017839244	1	29	-2.0	-106.67	304.45	5.40	-101.27
CC1(C)CN(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)CCO1	REAL300017839245	0	39	-1.0	-50.94	321.18	2.41	-48.53
COC1=C(C)C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C	REAL300017839246	0	40	-1.0	-52.20	347.84	5.07	-47.13
CC(C)CCOC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839247	0	46	-1.0	-51.78	386.20	6.51	-45.27
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(OC3CCCC3)C=C1)C2	REAL300017839248	0	44	-1.0	-51.79	369.17	6.38	-45.41
CC(C)COC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839249	0	43	-1.0	-51.52	367.46	5.90	-45.62
CCCOC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839250	0	40	-1.0	-51.90	347.13	5.21	-46.69
COC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1Cl	REAL300017839251	0	34	-1.0	-51.50	319.78	4.04	-47.46
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1)C2	REAL300017839252	0	34	-1.0	-52.94	329.78	4.31	-48.63
COC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C	REAL300017839253	0	37	-1.0	-52.64	323.82	4.23	-48.41
CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1OC(C)C	REAL300017839254	0	43	-1.0	-52.26	363.59	5.78	-46.48
COC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(C)=C1	REAL300017839255	0	37	-1.0	-51.13	318.45	4.26	-46.87
COCCOC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839256	0	41	-1.0	-53.95	359.48	3.67	-50.28
COCCOC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C	REAL300017839257	0	44	-1.0	-54.22	379.32	4.42	-49.80
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839258	0	41	-1.0	-56.93	365.33	3.84	-53.09
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(C(=O)N3CCOCC3)C=C1)C2	REAL300017839259	0	45	-1.0	-55.97	380.40	3.69	-52.28
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839260	0	40	-1.0	-57.08	346.70	4.03	-53.05
CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(Br)=C1	REAL300017839261	0	33	-1.0	-52.26	312.41	5.59	-46.67
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839262	0	36	-1.0	-59.69	348.81	2.24	-57.45
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839263	0	36	-1.0	-55.39	335.51	6.20	-49.19
N#CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1Cl	REAL300017839264	0	31	-1.0	-51.20	310.48	4.99	-46.21
CC1=CC(Br)=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839265	0	33	-1.0	-48.52	310.29	5.58	-42.94
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1C	REAL300017839266	0	38	-1.0	-60.94	323.60	7.03	-53.91
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839267	0	36	-1.0	-55.45	342.86	5.38	-50.07
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839268	0	39	-1.0	-57.67	349.74	2.59	-55.08
N#CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(C(F)(F)F)=C1	REAL300017839269	0	34	-1.0	-55.27	316.99	6.03	-49.24
N#CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1Cl	REAL300017839270	0	31	-1.0	-53.73	310.74	4.98	-48.75
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839271	0	46	-1.0	-56.77	383.84	5.84	-50.93
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)NC3CC3)C=C1)C2	REAL300017839272	0	42	-1.0	-54.45	383.60	2.03	-52.42
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839273	0	38	-1.0	-57.39	350.90	0.35	-57.04
CC(=O)NCCC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)S1	REAL300017839274	0	40	-1.0	-58.05	370.65	3.11	-54.94
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)O1	REAL300017839275	0	33	-1.0	-51.50	313.80	2.98	-48.52
COC(=O)C1=CC=C(S(=O)(=O)[N-][C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)O1	REAL300017839275	1	32	-2.0	-111.24	310.39	2.66	-108.58
CC1=NC(C)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)S1	REAL300017839276	0	32	-1.0	-51.08	298.83	2.79	-48.29
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C2	REAL300017839277	0	31	-2.0	-128.04	296.88	5.61	-122.43
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C2	REAL300017839277	1	32	-1.0	-56.63	300.59	5.83	-50.80
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1)C2	REAL300017839278	0	33	-1.0	-52.49	331.55	5.90	-46.59
CCOC(=O)C1=C(C)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C(C)N1	REAL300017839279	0	43	-1.0	-56.09	365.89	4.69	-51.40
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(F)C=CC=C1Br)C2	REAL300017839280	0	30	-1.0	-53.50	289.17	4.95	-48.55
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1Br)C2	REAL300017839280	1	29	-2.0	-118.02	290.48	4.82	-113.20
CC1=NC(C2=CC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)S2)=CS1	REAL300017839281	0	36	-1.0	-52.96	354.00	4.73	-48.23
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(OCC3CCCCC3)C=C1)C2	REAL300017839282	0	50	-1.0	-52.01	409.15	7.79	-44.22
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(C(=O)NCC(F)(F)F)=CC=C1)C2	REAL300017839283	0	40	-1.0	-55.41	371.84	3.76	-51.65
COC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839284	0	39	-1.0	-52.46	343.74	5.72	-46.74
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-])C2	REAL300017839285	0	32	-1.0	-58.25	308.35	6.17	-52.08
COC1=CC(F)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1OC	REAL300017839286	0	38	-1.0	-52.34	331.03	3.14	-49.20
COC1=CC(C)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1OC	REAL300017839287	0	41	-1.0	-51.74	347.69	4.27	-47.47
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C2	REAL300017839288	0	31	-2.0	-118.48	320.60	6.56	-111.92
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C2	REAL300017839288	1	32	-1.0	-53.72	322.91	6.85	-46.87
CC1=CC2=CC=CN=C2C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839289	0	38	-1.0	-57.48	326.99	6.06	-51.42
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(Cl)N=C3C=CC=CN31)C2	REAL300017839290	0	33	-1.0	-54.45	312.24	5.05	-49.40
CN1C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C(N)=O	REAL300017839291	0	35	-1.0	-56.53	316.53	0.34	-56.19
CC1=CC(Cl)=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839292	0	33	-1.0	-48.62	305.72	5.47	-43.15
CCOC(=O)C1CCCN1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839293	0	41	-1.0	-56.31	349.33	4.92	-51.39
CNC(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CN1C	REAL300017839294	0	38	-1.0	-56.63	338.44	1.83	-54.80
COC1=CC(C)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(C)=C1	REAL300017839295	0	40	-1.0	-51.44	330.71	5.08	-46.36
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(Cl)C=C3CCC(=O)NC3=C1)C2	REAL300017839296	0	38	-1.0	-56.74	347.91	3.91	-52.83
COC(=O)C1=CC=C(CS(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839297	0	39	-1.0	-56.21	352.91	5.55	-50.66
COC(=O)C1CCN(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)CC1	REAL300017839298	0	41	-1.0	-57.66	343.67	3.85	-53.81
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C3NC(=O)CCCC3=C1)C2	REAL300017839299	0	41	-1.0	-54.44	350.04	4.32	-50.12
COC(=O)C1=CC=CC(CS(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839300	0	39	-1.0	-59.99	353.22	5.53	-54.46
CCOC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)O1	REAL300017839301	0	36	-1.0	-50.76	335.94	3.90	-46.86
CCOC(=O)C1=CC=C(S(=O)(=O)[N-][C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)O1	REAL300017839301	1	35	-2.0	-111.59	332.26	3.59	-108.00
COC(=O)CCOC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839302	0	43	-1.0	-54.32	381.32	5.25	-49.07
COC1=CC(C)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C	REAL300017839303	0	40	-1.0	-50.90	338.90	5.10	-45.80
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C3COC(=O)C3=C1)C2	REAL300017839304	0	34	-1.0	-56.48	312.87	4.56	-51.92
CCOC(=O)CCCS(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839305	0	38	-1.0	-57.69	337.02	4.38	-53.31
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C2	REAL300017839306	0	33	-1.0	-54.16	310.51	6.24	-47.92
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C2	REAL300017839306	1	32	-2.0	-117.17	309.28	6.01	-111.16
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C2	REAL300017839307	0	32	-1.0	-58.06	312.91	6.28	-51.78
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C2	REAL300017839307	1	31	-2.0	-113.96	313.25	6.11	-107.85
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839308	0	35	-1.0	-54.53	312.86	6.60	-47.93
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br)C2	REAL300017839309	0	32	-1.0	-50.91	319.22	5.59	-45.32
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(Br)C=CS1)C2	REAL300017839310	0	27	-1.0	-51.07	282.76	3.94	-47.13
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=C(Br)C=CS1)C2	REAL300017839310	1	26	-2.0	-112.30	280.62	3.56	-108.74
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC3=C1COC3=O)C2	REAL300017839311	0	34	-1.0	-55.34	312.49	4.53	-50.81
CC1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C2=CC=CN=C2C=C1	REAL300017839312	0	38	-1.0	-52.35	319.16	5.36	-46.99
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=CC=C(Cl)N=C1)C2	REAL300017839313	0	32	-1.0	-55.46	310.06	3.51	-51.95
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(F)C=C3NC(=O)CCC3=C1)C2	REAL300017839314	0	38	-1.0	-53.98	331.80	3.12	-50.86
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(Br)=CN=C1Cl)C2	REAL300017839315	0	29	-1.0	-50.81	304.58	3.48	-47.33
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl)C2	REAL300017839315	1	28	-2.0	-108.27	300.79	3.18	-105.09
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F)C2	REAL300017839316	0	32	-1.0	-49.76	300.56	4.61	-45.15
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1)C2	REAL300017839317	0	32	-1.0	-52.43	318.90	5.31	-47.12
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839318	0	39	-1.0	-59.11	354.58	2.69	-56.42
CCN1C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C([N+](=O)[O-])=N1	REAL300017839319	0	35	-1.0	-64.45	324.40	5.06	-59.39
CCN1C=C(S(=O)(=O)[N-][C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C([N+](=O)[O-])=N1	REAL300017839319	1	34	-2.0	-125.29	321.16	4.76	-120.53
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C2	REAL300017839320	0	32	-1.0	-63.86	306.60	5.53	-58.33
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C2	REAL300017839320	1	31	-2.0	-129.35	304.25	5.26	-124.09
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1)C2	REAL300017839321	0	32	-1.0	-49.47	309.13	4.92	-44.55
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1)C2	REAL300017839322	0	37	-1.0	-53.70	345.43	4.87	-48.83
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C2	REAL300017839323	0	32	-1.0	-56.86	313.33	6.28	-50.58
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C2	REAL300017839323	1	31	-2.0	-120.84	312.09	6.05	-114.79
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(OCC3=CC=CC=C3)C=C1)C2	REAL300017839324	0	44	-1.0	-53.53	385.55	7.47	-46.06
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(F)=C1	REAL300017839325	0	38	-1.0	-57.08	349.22	0.56	-56.52
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(F)=C1	REAL300017839325	1	37	-2.0	-98.00	342.61	0.74	-97.26
CCC(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839326	0	38	-1.0	-60.64	337.65	5.45	-55.19
CCOC(=O)N1CCN(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)CC1	REAL300017839327	0	43	-1.0	-53.31	358.13	2.87	-50.44
COC1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C2=CC=C(Cl)N=C2C=C1	REAL300017839328	0	39	-1.0	-54.55	353.57	5.42	-49.13
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN(CC3=CC=CC=C3)N=C1)C2	REAL300017839329	0	40	-1.0	-54.22	360.53	5.75	-48.47
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN=C3NC=CC=C13)C2	REAL300017839330	0	33	-1.0	-62.74	302.78	3.38	-59.36
CC(C)CCN(CCC(C)C)S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839331	0	52	-1.0	-52.55	415.05	7.20	-45.35
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839332	0	38	-1.0	-60.04	351.54	0.81	-59.23
CS(=O)(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1F	REAL300017839333	0	36	-1.0	-55.94	339.32	1.73	-54.21
CCOC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C2=CC=CC=C12	REAL300017839334	0	43	-1.0	-53.36	365.75	6.81	-46.55
CCOC1=CC=C(C)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839335	0	40	-1.0	-54.36	346.29	5.53	-48.83
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC(N3C=NN=N3)=C1)C2	REAL300017839336	0	35	-1.0	-64.79	322.83	4.36	-60.43
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN(C3=CC=CC=C3)N=C1)C2	REAL300017839337	0	37	-1.0	-54.73	335.13	5.31	-49.42
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1)C2	REAL300017839338	0	32	-1.0	-55.78	318.67	5.31	-50.47
N#CC1=C(F)C=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839339	0	31	-1.0	-62.71	298.66	4.51	-58.20
CCOCCOC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839340	0	44	-1.0	-54.39	381.12	4.64	-49.75
CCCCCOC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839341	0	46	-1.0	-51.98	390.13	6.77	-45.21
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C2	REAL300017839342	0	32	-1.0	-55.10	309.21	6.37	-48.73
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C2	REAL300017839342	1	31	-2.0	-123.17	305.48	6.12	-117.05
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1F	REAL300017839343	0	36	-1.0	-55.00	333.83	4.85	-50.15
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C(Cl)C=C1Cl	REAL300017839344	0	36	-1.0	-50.66	355.07	5.79	-44.87
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839345	0	40	-1.0	-55.63	357.65	4.61	-51.02
COC(=O)CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)S1	REAL300017839346	0	36	-1.0	-54.78	343.63	4.79	-49.99
COC(=O)C1=CSC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839347	0	33	-1.0	-55.30	322.61	3.86	-51.44
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839348	0	42	-1.0	-52.04	360.69	6.25	-45.79
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1Cl	REAL300017839349	0	36	-1.0	-53.59	341.82	5.22	-48.37
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1C	REAL300017839350	0	39	-1.0	-52.13	345.11	5.37	-46.76
COC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839351	0	36	-1.0	-54.72	327.05	4.58	-50.14
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC3=C1CCCC3)C2	REAL300017839352	0	40	-1.0	-51.38	329.71	6.83	-44.55
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=CC=CC=C1C(F)(F)F)C2	REAL300017839353	0	36	-1.0	-53.04	325.46	5.87	-47.17
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN=CC(Br)=C1)C2	REAL300017839354	0	29	-1.0	-50.23	290.88	2.99	-47.24
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1)C2	REAL300017839355	0	34	-1.0	-49.54	330.89	5.64	-43.90
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C3COCC3=C1)C2	REAL300017839356	0	35	-1.0	-52.73	310.50	3.47	-49.26
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN=C3NC(=O)NC(=O)C3=C1)C2	REAL300017839357	0	35	-1.0	-52.45	324.92	-0.35	-52.80
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C2S1	REAL300017839358	0	44	-1.0	-52.89	387.56	6.13	-46.76
COC(=O)CC1(CS(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)CC1	REAL300017839359	0	39	-1.0	-55.63	340.34	4.67	-50.96
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839360	0	35	-1.0	-57.20	331.21	4.30	-52.90
CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C(F)C=C1F	REAL300017839361	0	33	-1.0	-49.37	298.72	4.63	-44.74
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839362	0	37	-1.0	-53.40	334.04	5.23	-48.17
CC(C)N1N=CC2=CC(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=CC=C21	REAL300017839363	0	42	-1.0	-54.18	365.28	5.72	-48.46
CCCCCCN1C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(=O)NC1=O	REAL300017839364	0	48	-1.0	-55.92	404.74	4.78	-51.14
CCCCCCN1C=C(S(=O)(=O)[N-][C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(=O)NC1=O	REAL300017839364	1	47	-2.0	-123.27	407.07	4.63	-118.64
CC1=CN(C2=CC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C2F)N=C1	REAL300017839365	0	40	-1.0	-59.60	358.87	6.22	-53.38
COC(=O)C1=CC(OC)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)S1	REAL300017839366	0	37	-1.0	-52.58	345.57	2.99	-49.59
CCS(=O)(=O)NCCS(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839367	0	37	-1.0	-61.64	338.20	-1.08	-62.72
CC1=CC(F)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1F	REAL300017839368	0	33	-1.0	-50.58	299.05	4.64	-45.94
CC1=CC(Cl)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1[N+](=O)[O-]	REAL300017839369	0	35	-1.0	-52.61	334.95	6.02	-46.59
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(Br)O1)C2	REAL300017839370	0	27	-1.0	-48.95	278.92	2.91	-46.04
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=CC=C(Br)O1)C2	REAL300017839370	1	26	-2.0	-110.95	275.24	2.60	-108.35
CC1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)OC2=CC=C(F)C=C12	REAL300017839371	0	36	-1.0	-50.52	328.28	5.45	-45.07
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(Cl)SC(Br)=C1)C2	REAL300017839372	0	27	-1.0	-48.40	302.29	4.41	-43.99
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1)C2	REAL300017839372	1	26	-2.0	-106.86	298.44	4.12	-102.74
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC3=CC(F)=CC=C3S1)C2	REAL300017839373	0	33	-1.0	-50.85	319.89	5.68	-45.17
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC3=CC(Cl)=CC=C3S1)C2	REAL300017839374	0	33	-1.0	-50.43	330.20	6.12	-44.31
CC1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C2=CC(Cl)=CC=C2S1	REAL300017839375	0	36	-1.0	-49.93	339.93	7.02	-42.91
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CSC3=CC=C(Cl)C=C13)C2	REAL300017839376	0	33	-1.0	-53.81	328.10	6.03	-47.78
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(Cl)C=CC3=CC=CC=C31)C2	REAL300017839377	0	36	-1.0	-54.03	320.46	6.99	-47.04
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC3=CC=C(Cl)C=C31)C2	REAL300017839378	0	36	-1.0	-57.23	332.38	7.03	-50.20
CN1C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C(=O)NCC(F)(F)F	REAL300017839379	0	41	-1.0	-55.89	379.25	3.14	-52.75
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CN1C	REAL300017839380	0	40	-1.0	-59.40	357.59	5.21	-54.19
CCOC(=O)C1CC2=CC(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=CC=C2O1	REAL300017839381	0	44	-1.0	-55.12	388.07	6.43	-48.69
CS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1F	REAL300017839382	0	36	-1.0	-56.37	339.60	1.72	-54.65
CS(=O)(=O)CC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839383	0	39	-1.0	-54.50	364.25	4.05	-50.45
CN1N=CN=C1COC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839384	0	43	-1.0	-59.09	381.99	5.75	-53.34
CC1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)SC2=CC=CC(F)=C12	REAL300017839385	0	36	-1.0	-51.89	327.65	5.92	-45.97
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1)C2	REAL300017839386	0	41	-1.0	-60.13	374.32	1.24	-58.89
N#CC1=CC(F)=C(S(=O)(=O)[N-][C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(F)=C1	REAL300017839387	0	30	-2.0	-112.14	300.46	4.56	-107.58
N#CC1=CC(F)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(F)=C1	REAL300017839387	1	31	-1.0	-51.62	302.39	4.81	-46.81
CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1N(C)C	REAL300017839388	0	41	-1.0	-50.86	348.87	4.84	-46.02
CN1C(Cl)=NC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839389	0	30	-1.0	-50.21	290.53	3.10	-47.11
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839390	0	35	-1.0	-49.66	330.07	6.11	-43.55
CSC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1Cl	REAL300017839391	0	34	-1.0	-51.05	329.47	5.66	-45.39
CN1C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)N=C1Cl	REAL300017839392	0	30	-1.0	-53.82	294.75	3.01	-50.81
N#CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839393	0	33	-1.0	-69.31	317.41	4.89	-64.42
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CCC(=O)OCC1=CC=CC=C1)C2	REAL300017839394	0	42	-1.0	-56.08	375.43	6.67	-49.41
CN(C)C1=CC=C(Br)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839395	0	38	-1.0	-53.14	342.61	5.32	-47.82
CC1=NN2C=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=NC2=C1Cl	REAL300017839396	0	35	-1.0	-54.52	333.05	4.01	-50.51
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839397	0	36	-1.0	-55.24	335.05	6.19	-49.05
CCC1=NN(C)C(CC)=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839398	0	42	-1.0	-54.18	345.95	4.62	-49.56
CCC1=NOC2=NC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C12	REAL300017839399	0	37	-1.0	-56.44	335.49	1.90	-54.54
CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC([N+](=O)[O-])=C1F	REAL300017839400	0	35	-1.0	-51.06	327.56	5.50	-45.56
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC3=CC=C(Br)C=C3C=C1)C2	REAL300017839401	0	36	-1.0	-51.66	341.75	7.07	-44.59
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839402	0	36	-1.0	-55.32	324.72	5.74	-49.58
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN=C3NC=CC(Cl)=C13)C2	REAL300017839403	0	33	-1.0	-63.79	311.84	4.05	-59.74
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=CC=C(Cl)C=C1Br)C2	REAL300017839404	0	33	-1.0	-52.78	331.88	5.95	-46.83
NC(=O)COC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839405	0	38	-1.0	-65.94	358.33	2.46	-63.48
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN=C(Cl)C=C1Cl)C2	REAL300017839406	0	29	-1.0	-50.10	300.12	3.36	-46.74
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl)C2	REAL300017839406	1	28	-2.0	-103.50	296.56	3.08	-100.42
COC(=O)C1CCCCC1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839407	0	42	-1.0	-54.26	345.11	5.80	-48.46
COC(=O)C1(C2=CC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C2)CC1	REAL300017839408	0	43	-1.0	-55.54	372.92	6.81	-48.73
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN3CCCCC3=N1)C2	REAL300017839409	0	37	-1.0	-55.80	320.36	4.22	-51.58
N#CC1=CC(Cl)=CC=C1CS(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839410	0	34	-1.0	-53.58	333.18	5.63	-47.95
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1)C2	REAL300017839411	0	36	-1.0	-51.61	343.14	2.26	-49.35
COC1=CC(Br)=C(F)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839412	0	34	-1.0	-51.63	321.55	4.72	-46.91
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1)C2	REAL300017839413	0	39	-1.0	-55.76	340.94	7.94	-47.82
CCC1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C(C(=O)OC)O1	REAL300017839414	0	39	-1.0	-49.97	353.56	4.51	-45.46
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1CCCN(C(=O)C3=CC=CC=C3)C1)C2	REAL300017839415	0	47	-1.0	-64.19	388.14	5.96	-58.23
COC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(C)=C1F	REAL300017839416	0	37	-1.0	-53.74	323.48	4.41	-49.33
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1CCCN(C(=O)C3CCCC3)C1)C2	REAL300017839417	0	50	-1.0	-63.68	393.20	5.73	-57.95
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1CN(C(=O)C3CCCC3)C1)C2	REAL300017839418	0	44	-1.0	-56.61	366.60	4.39	-52.22
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1CN(C(=O)C3=CC=CC(Cl)=C3)C1)C2	REAL300017839419	0	41	-1.0	-59.11	373.51	4.91	-54.20
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839420	0	38	-1.0	-55.41	346.62	6.35	-49.06
N#CC1(CS(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)CCCCC1	REAL300017839421	0	40	-1.0	-60.49	329.65	5.06	-55.43
CC1(CS(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)CCCCC1	REAL300017839422	0	42	-1.0	-51.73	324.45	5.68	-46.05
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC3=CC=CC=C3OCC1)C2	REAL300017839423	0	39	-1.0	-51.79	336.30	5.62	-46.17
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN(CC(F)F)N=C1)C2	REAL300017839424	0	33	-1.0	-53.85	313.64	3.04	-50.81
COC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1F	REAL300017839425	0	34	-1.0	-51.97	310.22	3.55	-48.42
COCCOC1=CC=C(F)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839426	0	41	-1.0	-53.62	364.75	4.22	-49.40
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839427	0	44	-1.0	-56.54	392.46	5.49	-51.05
CC(C)C1=CC=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839428	0	39	-1.0	-51.26	324.09	6.11	-45.15
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1)C2	REAL300017839429	0	44	-1.0	-52.58	389.68	7.55	-45.03
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(Cl)=C(Br)C=C1F)C2	REAL300017839430	0	30	-1.0	-48.20	308.45	5.01	-43.19
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=CC(Cl)=C(Br)C=C1F)C2	REAL300017839430	1	29	-2.0	-109.34	312.44	5.02	-104.32
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=CC=C2O1	REAL300017839431	0	45	-1.0	-54.26	398.25	6.86	-47.40
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839432	0	42	-1.0	-52.68	366.67	6.55	-46.13
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C2	REAL300017839433	0	30	-1.0	-53.08	309.84	5.29	-47.79
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C2	REAL300017839433	1	29	-2.0	-109.53	306.02	5.00	-104.53
CC1=C(Cl)SC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839434	0	30	-1.0	-48.41	303.49	4.40	-44.01
COC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(F)=C1	REAL300017839435	0	34	-1.0	-51.06	301.81	3.24	-47.82
CC1=CC=C(C)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1[N+](=O)[O-]	REAL300017839436	0	38	-1.0	-62.11	330.41	7.12	-54.99
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1)C2	REAL300017839437	0	36	-1.0	-52.57	335.50	5.96	-46.61
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(C)=C1[N+](=O)[O-]	REAL300017839438	0	40	-1.0	-49.09	363.23	7.15	-41.94
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839439	0	38	-1.0	-56.19	341.68	2.39	-53.80
CN(C)C1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839440	0	38	-1.0	-52.61	327.07	4.60	-48.01
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC3=CC=CC=C3OC1)C2	REAL300017839441	0	36	-1.0	-53.77	320.28	4.69	-49.08
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC(C(F)F)=C1)C2	REAL300017839443	0	33	-1.0	-52.07	306.73	5.05	-47.02
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C2	REAL300017839444	0	33	-1.0	-49.38	329.98	5.69	-43.69
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C2	REAL300017839445	0	33	-1.0	-49.25	311.06	4.94	-44.31
CC1=CC(Br)=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839446	0	33	-1.0	-49.55	317.22	5.46	-44.09
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839447	0	41	-1.0	-56.39	339.90	2.47	-53.92
CSC1=CC=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839448	0	34	-1.0	-56.07	310.79	5.25	-50.82
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839449	0	41	-1.0	-63.08	352.68	4.21	-58.87
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C2	REAL300017839450	0	42	-1.0	-59.61	363.49	4.20	-55.41
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1)C2	REAL300017839451	0	36	-1.0	-53.15	354.98	2.30	-50.85
COC1=C(F)C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1[N+](=O)[O-]	REAL300017839452	0	36	-1.0	-50.88	338.03	5.01	-45.87
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1[N+](=O)[O-]	REAL300017839453	0	40	-1.0	-52.80	363.83	3.39	-49.41
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(N3CCOC3=O)C([N+](=O)[O-])=C1)C2	REAL300017839454	0	41	-1.0	-58.94	373.20	6.02	-52.92
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(OC)=C1	REAL300017839455	0	40	-1.0	-55.34	357.99	4.60	-50.74
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839456	0	33	-1.0	-47.78	316.96	5.64	-42.14
CC1=CC(C)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1[N+](=O)[O-]	REAL300017839457	0	38	-1.0	-50.30	335.83	6.38	-43.92
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=CC=CC3=CC=CN=C31)C2	REAL300017839458	0	38	-1.0	-58.05	338.00	5.43	-52.62
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1CCS(=O)(=O)CC1)C2	REAL300017839459	0	36	-1.0	-61.60	317.43	0.57	-61.03
CN1C(=O)N(C)C2=CC(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=CC=C21	REAL300017839460	0	40	-1.0	-55.83	353.92	5.10	-50.73
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(N3C=NN=N3)C=C1)C2	REAL300017839461	0	35	-1.0	-59.29	322.85	4.35	-54.94
COC1=CC(F)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(F)=C1	REAL300017839462	0	34	-1.0	-52.10	311.04	3.72	-48.38
COC1=CC(F)=C(S(=O)(=O)[N-][C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(F)=C1	REAL300017839462	1	33	-2.0	-118.47	309.15	3.45	-115.02
CCOC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(C)=C1	REAL300017839463	0	40	-1.0	-51.07	340.40	5.30	-45.77
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839464	0	38	-1.0	-60.28	350.88	0.35	-59.93
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839465	0	39	-1.0	-56.62	344.67	5.95	-50.67
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC=C1OC(F)F)C2	REAL300017839466	0	34	-1.0	-53.86	302.35	4.26	-49.60
CSC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839467	0	34	-1.0	-51.87	314.71	5.20	-46.67
CCCOC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839468	0	42	-1.0	-52.79	372.64	6.57	-46.22
CCC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839469	0	40	-1.0	-58.32	351.16	3.88	-54.44
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C2	REAL300017839470	0	36	-1.0	-54.17	337.14	5.87	-48.30
CCN(CC1=CC=CC=C1)S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839471	0	41	-1.0	-52.77	341.43	5.78	-46.99
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(Cl)N=C1Cl)C2	REAL300017839472	0	29	-1.0	-52.87	300.11	3.30	-49.57
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC3=C1OCCO3)C2	REAL300017839473	0	36	-1.0	-56.14	317.86	3.80	-52.34
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC3=NC=CC=C31)C2	REAL300017839474	0	35	-1.0	-53.28	310.69	4.63	-48.65
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC3=CC=C(OC(F)F)C=C3CC1)C2	REAL300017839475	0	42	-1.0	-54.06	367.96	6.17	-47.89
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC(F)=C1F)C2	REAL300017839476	0	30	-1.0	-52.59	278.63	3.99	-48.60
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=CC=CC(F)=C1F)C2	REAL300017839476	1	29	-2.0	-121.37	282.64	4.00	-117.37
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(Br)=CC=C1F)C2	REAL300017839477	0	30	-1.0	-50.43	293.67	4.57	-45.86
CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C(F)(F)F	REAL300017839478	0	36	-1.0	-50.45	328.70	5.71	-44.74
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CSC(C3=CC=C(F)C=C3)=N1)C2	REAL300017839479	0	36	-1.0	-51.52	347.41	4.93	-46.59
CC1=NN(C)C2=NC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C12	REAL300017839480	0	38	-1.0	-54.17	340.57	3.91	-50.26
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=CC=C(Br)C=C1F)C2	REAL300017839481	0	33	-1.0	-54.52	324.96	5.54	-48.98
CC1=NOC2=NC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C12	REAL300017839482	0	34	-1.0	-54.92	314.05	1.16	-53.76
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(CCCCl)C=C1)C2	REAL300017839483	0	39	-1.0	-52.65	356.05	7.02	-45.63
COCC1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839484	0	37	-1.0	-52.64	329.63	3.90	-48.74
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C2	REAL300017839485	0	32	-1.0	-50.55	319.36	5.58	-44.97
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C(C(=O)OC)S1	REAL300017839486	0	39	-1.0	-55.59	369.86	5.38	-50.21
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839487	0	36	-1.0	-55.54	325.18	5.75	-49.79
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=CC=CC=C1Cl)C2	REAL300017839488	0	33	-1.0	-52.91	311.55	5.33	-47.58
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(N3CCCS3(=O)=O)C=C1)C2	REAL300017839489	0	42	-1.0	-67.77	372.05	2.77	-65.00
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C2	REAL300017839490	0	37	-1.0	-53.83	344.11	4.68	-49.15
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(Br)=CC=C1Cl)C2	REAL300017839491	0	30	-1.0	-51.49	309.43	5.35	-46.14
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=CN=C21	REAL300017839492	0	38	-1.0	-52.35	343.95	1.60	-50.75
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839493	0	35	-2.0	-97.24	322.60	5.56	-91.68
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1Br	REAL300017839494	0	32	-2.0	-109.22	318.98	5.23	-103.99
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839495	0	39	-2.0	-97.19	359.44	3.33	-93.86
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839496	0	40	-2.0	-103.25	362.79	5.81	-97.44
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839497	0	39	-2.0	-102.65	353.64	5.28	-97.37
COC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1CC(=O)[O-]	REAL300017839498	0	39	-2.0	-118.75	353.21	4.87	-113.88
CC1=CC(C)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C(=O)[O-]	REAL300017839499	0	38	-2.0	-103.55	337.53	6.28	-97.27
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839500	0	36	-2.0	-102.95	326.17	3.67	-99.28
COC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC(C(=O)[O-])=C1OC	REAL300017839501	0	40	-2.0	-105.14	361.29	4.55	-100.59
O=C([O-])C1CC(=O)N(C2=CC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C2)C1	REAL300017839502	0	43	-2.0	-95.82	380.00	5.81	-90.01
CCOC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C(=O)[O-]	REAL300017839503	0	39	-2.0	-118.87	351.88	5.72	-113.15
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C(Br)S1	REAL300017839504	0	29	-2.0	-95.88	313.47	4.50	-91.38
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CS1	REAL300017839505	0	29	-2.0	-102.47	294.68	3.78	-98.69
CC1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C(C(=O)[O-])O1	REAL300017839506	0	32	-2.0	-106.68	291.28	3.35	-103.33
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC2=C1OCCO2	REAL300017839507	0	38	-2.0	-115.16	345.14	4.52	-110.64
O=C([O-])CCCOC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1F	REAL300017839508	0	42	-2.0	-102.24	382.47	5.99	-96.25
O=C([O-])COC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1Cl	REAL300017839509	0	36	-2.0	-101.38	350.07	5.56	-95.82
CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1OCC(=O)[O-]	REAL300017839510	0	39	-2.0	-101.39	353.88	5.73	-95.66
CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1OCCCC(=O)[O-]	REAL300017839511	0	45	-2.0	-101.49	396.33	6.66	-94.83
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC(Cl)=C1Cl	REAL300017839512	0	32	-2.0	-96.64	330.65	5.59	-91.05
O=C([O-])C1=CC(Cl)=C(Cl)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839513	0	32	-2.0	-93.19	331.64	5.75	-87.44
O=C([O-])C1=CC(Br)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)S1	REAL300017839514	0	29	-2.0	-98.09	306.24	4.23	-93.86
CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(C)=C1C(=O)[O-]	REAL300017839515	0	38	-2.0	-115.96	337.12	6.14	-109.82
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839516	0	35	-2.0	-101.94	317.37	5.52	-96.42
O=C([O-])C1=CC(Br)=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839517	0	32	-2.0	-97.99	324.26	5.35	-92.64
O=C([O-])C1=CC(F)=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839518	0	32	-2.0	-97.61	309.38	4.80	-92.81
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(Cl)=C1	REAL300017839519	0	32	-2.0	-95.40	316.47	5.29	-90.11
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1F	REAL300017839520	0	32	-2.0	-104.20	307.48	4.78	-99.42
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839521	0	35	-2.0	-97.52	331.72	5.96	-91.56
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC(Cl)=C1F	REAL300017839522	0	32	-2.0	-99.18	323.68	5.28	-93.90
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC(F)=C1Cl	REAL300017839523	0	32	-2.0	-96.46	321.33	5.18	-91.28
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1F	REAL300017839524	0	35	-2.0	-101.94	320.96	5.12	-96.82
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1F	REAL300017839525	0	39	-1.0	-54.85	355.70	5.79	-49.06
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC3=C(C=C1[N+](=O)[O-])OCCO3)C2	REAL300017839526	0	38	-1.0	-59.03	339.65	4.82	-54.21
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(F)=CC=C1Cl)C2	REAL300017839527	0	30	-1.0	-51.89	294.53	4.80	-47.09
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839528	0	49	-1.0	-64.13	403.89	7.45	-56.68
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C2	REAL300017839529	0	33	-1.0	-53.20	325.12	5.78	-47.42
N#CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(Cl)=C1	REAL300017839530	0	31	-1.0	-53.62	308.84	5.13	-48.49
CC(=O)NC1=CC(F)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1Cl	REAL300017839531	0	37	-1.0	-55.37	342.46	3.46	-51.91
CC1CC2=CC(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=CC=C2O1	REAL300017839532	0	38	-1.0	-52.25	331.57	4.80	-47.45
COC1=CC(Cl)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1Cl	REAL300017839533	0	34	-1.0	-50.61	333.30	4.61	-46.00
CCC1=CC=CC(CC)=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839534	0	42	-1.0	-49.15	331.12	7.47	-41.68
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839535	0	42	-1.0	-54.61	362.03	3.07	-51.54
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CS1	REAL300017839536	0	33	-1.0	-56.74	321.83	3.86	-52.88
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839537	0	39	-1.0	-55.08	357.75	6.68	-48.40
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(OC3=CC=CC(Cl)=C3)C=C1)C2	REAL300017839538	0	41	-1.0	-52.80	379.92	7.53	-45.27
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CSC(C3=CC=CC=C3)=N1)C2	REAL300017839539	0	36	-1.0	-52.64	341.01	4.86	-47.78
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CSC(C3=CC=C(Cl)C=C3)=N1)C2	REAL300017839540	0	36	-1.0	-51.19	357.73	5.38	-45.81
COC(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1C	REAL300017839541	0	39	-1.0	-56.31	338.23	5.58	-50.73
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)C2	REAL300017839542	0	32	-1.0	-49.04	324.02	5.47	-43.57
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839543	0	34	-1.0	-49.05	320.06	5.01	-44.04
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839544	0	42	-1.0	-54.37	351.87	4.72	-49.65
CCOC(=O)N1CCC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)CC1	REAL300017839545	0	44	-1.0	-59.08	369.92	4.14	-54.94
CC1=NC(C2=CC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C2)=CO1	REAL300017839546	0	39	-1.0	-57.55	350.67	3.25	-54.30
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C2	REAL300017839547	0	29	-1.0	-49.16	301.62	3.26	-45.90
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC3=CC=CC=C3O1)C2	REAL300017839548	0	33	-1.0	-53.10	304.02	4.57	-48.53
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=CC3=CC=CC=C3O1)C2	REAL300017839548	1	32	-2.0	-120.21	300.94	4.28	-115.93
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C3OCOC3=C1)C2	REAL300017839549	0	33	-1.0	-53.83	300.61	2.84	-50.99
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C3OCCCC3=C1)C2	REAL300017839550	0	38	-1.0	-53.12	328.26	4.81	-48.31
COC1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839551	0	34	-1.0	-53.94	317.61	4.03	-49.91
COC(=O)C1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C2=CC=CC=C2S1	REAL300017839552	0	39	-1.0	-57.71	359.51	6.55	-51.16
COC(=O)CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839553	0	39	-1.0	-56.10	351.24	5.63	-50.47
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1CC3=CC=CC=C3C1)C2	REAL300017839554	0	37	-1.0	-52.58	310.75	5.63	-46.95
CC1=CC=C(N2C=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=N2)C=C1	REAL300017839555	0	40	-1.0	-54.52	356.54	5.98	-48.54
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)[C@@H]1CCN(C(=O)OCC3=CC=CC=C3)C1)C2	REAL300017839556	0	48	-1.0	-61.49	414.45	6.32	-55.17
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)[C@H]1CCN(C(=O)OCC3=CC=CC=C3)C1)C2	REAL300017839557	0	48	-1.0	-57.24	404.68	5.82	-51.42
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1CN(C(=O)OCC3=CC=CC=C3)C1)C2	REAL300017839558	0	45	-1.0	-56.70	397.90	5.38	-51.32
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)S1	REAL300017839559	0	32	-1.0	-53.65	313.86	4.56	-49.09
CC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C21	REAL300017839560	0	41	-1.0	-61.16	354.76	5.31	-55.85
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC(Cl)=C1Br)C2	REAL300017839561	0	30	-1.0	-53.89	306.04	5.36	-48.53
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1)C2	REAL300017839562	0	30	-1.0	-50.76	310.63	5.26	-45.50
COC1=CC(C)=CC(C)=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839563	0	40	-1.0	-54.76	333.33	5.73	-49.03
CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1C#N	REAL300017839564	0	34	-1.0	-52.16	314.22	5.08	-47.08
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1F	REAL300017839565	0	36	-1.0	-56.00	333.82	4.87	-51.13
COC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839566	0	34	-1.0	-52.20	319.70	4.46	-47.74
COC1=CC=C(C)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839567	0	37	-1.0	-51.93	318.89	4.37	-47.56
N#CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1Br	REAL300017839568	0	31	-1.0	-51.02	314.76	5.08	-45.94
COC1=CC(C)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1Cl	REAL300017839569	0	37	-1.0	-49.75	334.51	4.93	-44.82
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)S1	REAL300017839570	0	36	-1.0	-48.85	346.14	4.70	-44.15
CC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1F	REAL300017839571	0	37	-1.0	-54.92	335.40	3.20	-51.72
COC1=CC(Cl)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1OC	REAL300017839572	0	38	-1.0	-52.69	346.48	3.96	-48.73
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1)C2	REAL300017839573	0	34	-1.0	-53.55	319.97	3.82	-49.73
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1)C2	REAL300017839574	0	33	-1.0	-49.93	318.59	5.24	-44.69
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C	REAL300017839575	0	41	-1.0	-55.27	365.59	1.28	-53.99
CCOC(=O)C1=CC2=CC(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=CC=C2S1	REAL300017839576	0	42	-1.0	-54.75	389.19	7.23	-47.52
N#CCC1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839577	0	34	-1.0	-56.77	316.80	5.34	-51.43
COC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(Br)=C1	REAL300017839578	0	34	-1.0	-51.38	320.47	4.22	-47.16
CS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=N1	REAL300017839579	0	35	-1.0	-60.25	331.31	-0.21	-60.46
CC1=CC2=C(C=C1S(=O)(=O)N[C@@H]1C[C@@]3(C(=O)[O-])C[C@@H]13)OCO2	REAL300017839580	0	36	-1.0	-50.74	314.99	3.74	-47.00
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839581	0	36	-1.0	-58.71	325.20	5.29	-53.42
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1Cl)C2	REAL300017839582	0	30	-1.0	-51.37	304.82	5.25	-46.12
CC1=CC(F)=CC(C)=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839583	0	36	-1.0	-49.05	307.67	5.86	-43.19
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1Br)C2	REAL300017839584	0	30	-1.0	-50.08	307.83	5.42	-44.66
COC1=CC2=C(C=C1S(=O)(=O)N[C@@H]1C[C@@]3(C(=O)[O-])C[C@@H]13)OCC(=O)N2	REAL300017839585	0	40	-1.0	-56.03	353.98	1.16	-54.87
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC3=NSN=C31)C2	REAL300017839586	0	31	-1.0	-54.09	292.12	2.66	-51.43
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC(Br)=C1F)C2	REAL300017839587	0	30	-1.0	-51.69	292.93	4.54	-47.15
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1OC	REAL300017839588	0	40	-1.0	-55.32	356.58	4.90	-50.42
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839589	0	34	-1.0	-54.39	325.77	1.47	-52.92
CCOC1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839590	0	37	-1.0	-54.38	325.92	4.40	-49.98
CC1(C)CC2=CC=CC(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=C2O1	REAL300017839591	0	41	-1.0	-54.12	344.87	5.49	-48.63
N#CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1C(F)(F)F	REAL300017839592	0	34	-1.0	-54.91	330.93	5.37	-49.54
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C(Cl)C=C1Cl	REAL300017839593	0	32	-2.0	-94.63	329.03	5.68	-88.95
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839594	0	36	-2.0	-103.23	331.64	4.48	-98.75
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1O	REAL300017839595	0	33	-2.0	-114.04	311.54	2.79	-111.25
O=C([O-])C=CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839596	0	36	-2.0	-101.61	334.43	6.04	-95.57
O=C([O-])C1=CC=C(Br)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839597	0	32	-2.0	-97.12	319.54	5.49	-91.63
O=C([O-])CCC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839598	0	38	-2.0	-99.47	346.55	6.33	-93.14
O=C([O-])C1=CC=C(F)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839599	0	32	-2.0	-101.78	300.82	4.50	-97.28
O=C([O-])CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839600	0	35	-2.0	-99.76	325.15	5.52	-94.24
COC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C(=O)[O-]	REAL300017839601	0	36	-2.0	-118.44	330.02	4.81	-113.63
O=C([O-])COC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839602	0	36	-2.0	-100.55	334.05	5.02	-95.53
O=C([O-])COC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1F	REAL300017839603	0	36	-2.0	-103.47	340.26	5.08	-98.39
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(F)=C1	REAL300017839604	0	32	-2.0	-97.44	300.72	4.51	-92.93
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1Cl	REAL300017839605	0	32	-2.0	-100.64	315.46	5.15	-95.49
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839606	0	35	-2.0	-108.93	320.37	5.14	-103.79
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839607	0	40	-2.0	-99.96	366.71	6.16	-93.80
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839608	0	32	-2.0	-95.43	307.02	4.56	-90.87
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)[N-][C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839608	1	31	-3.0	-174.70	311.07	4.56	-170.14
CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC(C(=O)[O-])=C1C	REAL300017839609	0	38	-2.0	-103.51	335.84	5.80	-97.71
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839610	0	34	-2.0	-100.31	331.18	5.40	-94.91
COC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C(Cl)C=C1C(=O)[O-]	REAL300017839611	0	36	-2.0	-103.84	343.44	5.38	-98.46
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1Br	REAL300017839612	0	32	-2.0	-99.74	319.19	5.24	-94.50
CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC(C(=O)[O-])=C1F	REAL300017839613	0	35	-2.0	-104.51	327.81	5.40	-99.11
CC1=CC(F)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C(=O)[O-]	REAL300017839614	0	35	-2.0	-103.20	320.58	5.13	-98.07
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1Cl	REAL300017839615	0	35	-2.0	-97.67	334.76	5.91	-91.76
CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC(C(=O)[O-])=C1Cl	REAL300017839616	0	35	-2.0	-101.64	334.20	5.69	-95.95
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839617	0	35	-2.0	-104.98	328.64	5.99	-98.99
COC1=CC(Cl)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C(=O)[O-]	REAL300017839618	0	36	-2.0	-102.84	343.77	5.37	-97.47
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(OC(F)(F)F)=C1	REAL300017839619	0	36	-2.0	-96.31	348.16	5.00	-91.31
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C([N+](=O)[O-])=C1	REAL300017839620	0	34	-2.0	-102.20	320.00	6.23	-95.97
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)S1	REAL300017839621	0	29	-2.0	-99.81	294.99	3.87	-95.94
O=C([O-])CC1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839622	0	35	-2.0	-106.13	325.19	5.51	-100.62
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1[N+](=O)[O-]	REAL300017839623	0	34	-2.0	-113.31	326.99	5.86	-107.45
CC1=CC(C)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(C)=C1CC(=O)[O-]	REAL300017839624	0	44	-2.0	-100.50	365.11	7.51	-92.99
O=C([O-])C1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1[N+](=O)[O-]	REAL300017839625	0	34	-2.0	-121.84	325.25	6.54	-115.30
CC(C)(C)C1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C(C(=O)[O-])S1	REAL300017839626	0	41	-2.0	-115.31	349.90	6.36	-108.95
CC1=C(Cl)C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C(=O)[O-]	REAL300017839627	0	35	-2.0	-97.37	332.82	5.70	-91.67
CC1=C(F)C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C(=O)[O-]	REAL300017839628	0	35	-2.0	-105.44	328.21	5.42	-100.02
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC2=CC=CC=C21	REAL300017839629	0	38	-2.0	-109.76	344.06	6.87	-102.89
N#CC1=C(Cl)C=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839630	0	31	-1.0	-61.31	308.16	4.88	-56.43
CC1=CC=C(C#N)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839631	0	34	-1.0	-50.92	309.78	5.46	-45.46
COC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C(=O)N(C)C	REAL300017839632	0	44	-1.0	-57.66	376.45	3.92	-53.74
CC1CC2=CC(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=CC(Cl)=C2O1	REAL300017839633	0	38	-1.0	-51.89	348.19	5.29	-46.60
CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1[N+](=O)[O-]	REAL300017839634	0	35	-1.0	-52.29	321.14	5.48	-46.81
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC([N+](=O)[O-])=C1C	REAL300017839635	0	44	-1.0	-50.05	389.42	6.79	-43.26
CC1=CC=C(Br)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839636	0	33	-1.0	-52.66	312.52	5.57	-47.09
COC(=O)C1=COC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839637	0	33	-1.0	-55.66	314.17	2.93	-52.73
COC(=O)C1=COC(S(=O)(=O)[N-][C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839637	1	32	-2.0	-113.23	311.02	2.61	-110.62
COC1=CC=CC=C1N1C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=N1	REAL300017839638	0	41	-1.0	-59.35	362.03	4.94	-54.41
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN=C3C=CSC3=C1)C2	REAL300017839639	0	32	-1.0	-53.27	306.52	3.66	-49.61
CC(=O)N(C)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839640	0	40	-1.0	-56.90	341.88	4.39	-52.51
COC1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)SC=C1	REAL300017839641	0	31	-1.0	-54.59	294.59	3.22	-51.37
CC(=O)NC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1C	REAL300017839642	0	40	-1.0	-64.04	347.88	3.94	-60.10
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CCCC(F)(F)F)C2	REAL300017839643	0	32	-1.0	-54.59	299.32	3.81	-50.78
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=NOC3=CC=CC=C31)C2	REAL300017839644	0	35	-1.0	-59.61	321.43	4.23	-55.38
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C3NC(=O)COC3=CC=C1)C2	REAL300017839645	0	36	-1.0	-58.42	321.29	1.74	-56.68
CN1CCCC2=CC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C21	REAL300017839646	0	42	-1.0	-53.57	348.72	4.73	-48.84
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1)C2	REAL300017839647	0	32	-1.0	-52.61	310.02	3.49	-49.12
CC1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839648	0	33	-1.0	-53.83	309.55	5.39	-48.44
COC1=CC=CC(OC)=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839649	0	38	-1.0	-56.91	326.74	4.73	-52.18
CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CN=C1Cl	REAL300017839650	0	32	-1.0	-51.94	305.16	3.39	-48.55
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C3NC(=O)C=CC3=C1)C2	REAL300017839651	0	36	-1.0	-56.49	325.95	3.24	-53.25
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1)C2	REAL300017839652	0	29	-1.0	-51.55	295.73	3.95	-47.60
CC(C)(C)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)S1	REAL300017839653	0	39	-1.0	-50.36	347.27	5.83	-44.53
CC1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1C#N	REAL300017839654	0	34	-1.0	-60.86	311.94	4.97	-55.89
COC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC(OC)=C1	REAL300017839655	0	38	-1.0	-53.80	333.24	2.79	-51.01
N#CC1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839656	0	31	-1.0	-52.72	308.57	5.14	-47.58
CN1C=NC2=CC(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=CC=C21	REAL300017839657	0	36	-1.0	-60.15	322.52	5.53	-54.62
CC1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C2=NC=CC=C2C=C1	REAL300017839658	0	38	-1.0	-56.77	326.66	6.06	-50.71
CCC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1CC	REAL300017839659	0	42	-1.0	-51.57	351.55	6.74	-44.83
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839660	0	38	-1.0	-50.09	329.09	6.42	-43.67
CC1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1Cl	REAL300017839661	0	33	-1.0	-54.27	306.83	5.31	-48.96
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C(C)O1	REAL300017839662	0	36	-1.0	-54.49	317.67	3.21	-51.28
CC1=C(C)SC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839663	0	33	-1.0	-50.60	308.17	4.59	-46.01
NC1=NC=C(Cl)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839664	0	31	-1.0	-49.60	296.86	2.05	-47.55
CCC1=NC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)S1	REAL300017839665	0	32	-1.0	-51.40	304.58	2.77	-48.63
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1)C2	REAL300017839666	0	36	-1.0	-60.39	322.52	5.60	-54.79
COC(=O)C1=NSC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839667	0	32	-1.0	-58.36	306.96	3.03	-55.33
COC(=O)C1=C(S(=O)(=O)[N-][C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)SC=N1	REAL300017839668	0	31	-2.0	-117.31	306.30	2.22	-115.09
COC(=O)C1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)SC=N1	REAL300017839668	1	32	-1.0	-55.78	305.43	2.27	-53.51
CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC(C)=C1F	REAL300017839669	0	36	-1.0	-50.64	321.30	5.52	-45.12
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C3CCNC(=O)C3=C1)C2	REAL300017839670	0	38	-1.0	-58.62	334.15	2.63	-55.99
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)N1CCC3(CC1)OCCO3)C2	REAL300017839671	0	41	-1.0	-51.69	338.10	2.26	-49.43
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CN1C	REAL300017839672	0	37	-1.0	-59.67	335.73	4.28	-55.39
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN=CC(Cl)=C1)C2	REAL300017839673	0	29	-1.0	-50.36	286.31	2.88	-47.48
CC(C)C(=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839674	0	41	-1.0	-54.90	356.96	6.02	-48.88
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=CC(Cl)=CC=C1F)C2	REAL300017839675	0	33	-1.0	-54.16	320.14	5.43	-48.73
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1)C2	REAL300017839676	0	33	-1.0	-53.85	321.00	5.44	-48.41
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(F)C=CC=C1Cl)C2	REAL300017839677	0	30	-1.0	-53.65	286.52	4.85	-48.80
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1Cl)C2	REAL300017839677	1	29	-2.0	-119.15	286.90	4.68	-114.47
COC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CN=C1Cl	REAL300017839678	0	33	-1.0	-50.53	315.38	2.14	-48.39
N#CC1=CC=C(F)C(CS(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839679	0	34	-1.0	-56.60	324.26	5.30	-51.30
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=N1	REAL300017839680	0	35	-1.0	-53.56	325.27	3.01	-50.55
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(Cl)C=CN=C1Cl)C2	REAL300017839681	0	29	-1.0	-51.82	289.67	3.50	-48.32
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl)C2	REAL300017839681	1	28	-2.0	-113.09	289.86	3.32	-109.77
COCC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839682	0	37	-1.0	-52.27	329.36	3.91	-48.36
COC1=CC(C#N)=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839683	0	35	-1.0	-54.81	324.04	4.34	-50.47
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839684	0	36	-1.0	-50.95	346.04	5.34	-45.61
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC3=C(C=C1Cl)NC(=O)O3)C2	REAL300017839685	0	33	-1.0	-51.95	319.09	2.27	-49.68
CCOC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=N1	REAL300017839686	0	36	-1.0	-51.92	323.56	1.80	-50.12
CS(=O)(=O)CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839687	0	39	-1.0	-62.75	359.54	2.37	-60.38
CC(=O)NC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1F	REAL300017839688	0	37	-1.0	-58.18	335.41	3.19	-54.99
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C21	REAL300017839689	0	44	-1.0	-60.67	367.23	5.83	-54.84
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC3=C1OCO3)C2	REAL300017839690	0	33	-1.0	-53.01	290.96	2.66	-50.35
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839691	0	36	-1.0	-48.78	328.19	5.99	-42.79
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839692	0	40	-1.0	-63.39	355.24	1.57	-61.82
CC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C2CC1	REAL300017839693	0	47	-1.0	-59.55	385.81	6.07	-53.48
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C(F)(F)F	REAL300017839694	0	39	-1.0	-56.57	359.19	5.66	-50.91
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839695	0	39	-1.0	-52.22	348.02	6.67	-45.55
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CSC3=CC=CC=C31)C2	REAL300017839696	0	33	-1.0	-52.18	310.87	5.55	-46.63
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F)C2	REAL300017839697	0	33	-1.0	-51.90	312.92	6.13	-45.77
COCCNC(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839698	0	44	-1.0	-57.38	386.12	2.38	-55.00
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839699	0	43	-1.0	-55.18	379.51	5.53	-49.65
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1C	REAL300017839700	0	42	-1.0	-54.11	366.96	6.29	-47.82
CCOC(=O)CC1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839701	0	42	-1.0	-56.22	373.37	6.53	-49.69
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1OC	REAL300017839702	0	41	-1.0	-54.66	361.46	4.03	-50.63
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C(F)C=C1C	REAL300017839703	0	42	-1.0	-51.31	364.96	6.04	-45.27
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CCC1=CC=CC(Cl)=C1)C2	REAL300017839704	0	36	-1.0	-53.93	336.33	6.18	-47.75
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839705	0	39	-1.0	-54.39	348.98	5.52	-48.87
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC(C3=CC=CC=C3)=C1)C2	REAL300017839706	0	40	-1.0	-54.36	348.45	7.60	-46.76
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839707	0	44	-1.0	-56.27	393.66	1.97	-54.30
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=CC=CC=C1Br)C2	REAL300017839708	0	33	-1.0	-52.63	314.78	5.45	-47.18
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CN1C	REAL300017839709	0	42	-1.0	-57.85	376.57	5.39	-52.46
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F)C2	REAL300017839710	0	34	-1.0	-53.15	321.18	5.03	-48.12
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(C(F)F)C=C1)C2	REAL300017839711	0	33	-1.0	-52.50	306.70	5.05	-47.45
CC1=NC(Cl)=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839712	0	32	-1.0	-50.83	301.19	3.58	-47.25
CC1=NC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C(Br)N1C	REAL300017839713	0	33	-1.0	-54.34	315.13	3.62	-50.72
CC1=NC(S(=O)(=O)[N-][C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C(Br)N1C	REAL300017839713	1	32	-2.0	-125.35	312.35	3.36	-121.99
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1)C2	REAL300017839714	0	31	-1.0	-52.51	297.91	3.04	-49.47
COC(=O)C(C)(C)CS(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839715	0	38	-1.0	-53.06	323.26	4.09	-48.97
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839716	0	43	-1.0	-58.71	366.72	5.01	-53.70
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(F)=C1	REAL300017839717	0	36	-1.0	-50.98	327.05	4.61	-46.37
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839718	0	41	-1.0	-57.18	373.11	3.41	-53.77
CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C(=O)OC(C)C	REAL300017839719	0	45	-1.0	-51.52	387.42	7.00	-44.52
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839720	0	42	-1.0	-58.58	378.18	3.39	-55.19
COC(=O)C1(CS(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)CCCC1	REAL300017839721	0	42	-1.0	-57.20	348.63	5.30	-51.90
COCC1=CC(Cl)=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839722	0	37	-1.0	-50.87	346.37	4.41	-46.46
CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1C(F)(F)F	REAL300017839723	0	36	-1.0	-50.43	328.71	5.70	-44.73
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(OC3=CC=C(Cl)C=C3)C=C1)C2	REAL300017839724	0	41	-1.0	-51.43	380.00	7.55	-43.88
COC(=O)CC1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839725	0	39	-1.0	-56.56	351.51	5.61	-50.95
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CCC1=CC=CC=C1Br)C2	REAL300017839726	0	36	-1.0	-52.68	336.07	6.10	-46.58
COC(=O)C1(CS(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)CCC1	REAL300017839727	0	39	-1.0	-56.38	333.61	4.60	-51.78
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)S1)C2	REAL300017839728	0	30	-1.0	-49.08	307.13	4.37	-44.71
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839729	0	43	-1.0	-54.80	384.42	4.54	-50.26
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839730	0	46	-1.0	-56.86	406.28	5.47	-51.39
COC(=O)C1(CS(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)CCCCC1	REAL300017839731	0	45	-1.0	-56.48	360.83	5.66	-50.82
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839732	0	38	-1.0	-55.78	343.24	5.21	-50.57
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-][C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=N1	REAL300017839733	0	31	-2.0	-126.22	298.27	2.87	-123.35
CN1C=C([N+](=O)[O-])C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=N1	REAL300017839733	1	32	-1.0	-59.48	301.80	3.11	-56.37
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CNC3=CC=CC=C31)C2	REAL300017839734	0	34	-1.0	-57.31	308.46	4.13	-53.18
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)N[C@@H]1C[C@@]3(C(=O)[O-])C[C@@H]13)=C2	REAL300017839735	0	43	-1.0	-57.00	374.36	8.01	-48.99
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=CC=CC(Cl)=C1Br)C2	REAL300017839736	0	33	-1.0	-55.20	329.56	5.90	-49.30
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=CC=CC(F)=C1Br)C2	REAL300017839737	0	33	-1.0	-56.06	320.44	5.50	-50.56
COC1=CC=C(Br)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1F	REAL300017839738	0	34	-1.0	-55.61	318.12	4.25	-51.36
COC1=CC=C(Br)C(S(=O)(=O)[N-][C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1F	REAL300017839738	1	33	-2.0	-123.76	319.82	4.12	-119.64
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839739	0	40	-1.0	-53.82	348.91	6.48	-47.34
CC(C)(CCS(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12)C1CC1	REAL300017839740	0	42	-1.0	-51.92	338.60	5.61	-46.31
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C=CC1=CC=CC=C1Cl)C2	REAL300017839741	0	34	-1.0	-53.19	320.41	5.80	-47.39
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CCCC1=CC=CC=C1)C2	REAL300017839742	0	39	-1.0	-54.07	341.09	6.45	-47.62
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C(F)C(F)=C1F	REAL300017839743	0	32	-2.0	-96.37	311.16	4.58	-91.79
O=C([O-])C1=CC(S(=O)(=O)[N-][C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C(F)C(F)=C1F	REAL300017839743	1	31	-3.0	-170.71	315.50	4.58	-166.13
CC1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C(C(N)=O)O1	REAL300017839744	0	34	-1.0	-56.84	299.34	-0.75	-57.59
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1OC	REAL300017839745	0	43	-2.0	-104.69	382.03	5.32	-99.37
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839746	0	36	-2.0	-98.36	331.67	4.50	-93.86
O=C([O-])C1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1F	REAL300017839747	0	32	-2.0	-108.75	298.93	4.45	-104.30
CCCC1=CC=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839748	0	39	-1.0	-50.26	327.31	6.71	-43.55
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CC1=NOC3=C1CCCC3)C2	REAL300017839749	0	39	-1.0	-55.22	336.79	4.87	-50.35
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CSC=C1C(F)F)C2	REAL300017839750	0	30	-1.0	-53.17	287.87	4.33	-48.84
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)CCC1=CC=CC(F)=C1)C2	REAL300017839751	0	36	-1.0	-54.80	326.01	5.74	-49.06
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839752	0	46	-1.0	-54.92	387.24	6.88	-48.04
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC3=CC=NC=C31)C2	REAL300017839753	0	35	-1.0	-58.96	310.88	4.70	-54.26
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=CC=C21	REAL300017839754	0	50	-1.0	-57.84	399.70	6.59	-51.25
COC(=O)C1=CN(C)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839755	0	37	-1.0	-54.60	335.70	4.37	-50.23
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C21	REAL300017839756	0	44	-1.0	-54.18	369.82	4.25	-49.93
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C3CCN(C(=O)C4CC4)C3=C1)C2	REAL300017839757	0	45	-1.0	-66.43	384.94	6.84	-59.59
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C21	REAL300017839758	0	44	-1.0	-66.31	375.07	6.12	-60.19
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN(C3CCC3)N=C1)C2	REAL300017839759	0	37	-1.0	-54.68	324.15	3.87	-50.81
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=NN1C1CCC1)C2	REAL300017839760	0	37	-1.0	-51.60	313.47	3.72	-47.88
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=NN1CC1CCC1)C2	REAL300017839761	0	40	-1.0	-50.85	332.59	4.39	-46.46
O=C([O-])C1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839762	0	34	-3.0	-176.58	331.14	5.31	-171.27
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839763	0	36	-2.0	-115.65	331.72	3.85	-111.80
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839764	0	32	-3.0	-175.80	309.36	3.27	-172.53
O=C([O-])C1=CC=C(O)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839764	1	33	-2.0	-101.55	312.57	2.46	-99.09
O=C([O-])C1=CC=NC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839765	0	31	-2.0	-105.27	298.96	2.87	-102.40
CC1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(C(=O)[O-])=NN1	REAL300017839766	0	32	-2.0	-122.60	294.64	2.60	-120.00
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839767	0	35	-2.0	-102.74	322.29	5.66	-97.08
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C(Cl)O1	REAL300017839768	0	29	-2.0	-98.47	292.09	3.29	-95.18
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN=C(C3=CC=CC=C3)S1)C2	REAL300017839769	0	36	-1.0	-52.64	341.41	5.09	-47.55
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C3NC(=O)COC3=C1)C2	REAL300017839770	0	36	-1.0	-55.86	324.99	1.41	-54.45
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=C(Br)C=CO1)C2	REAL300017839771	0	26	-2.0	-113.38	272.61	2.56	-110.82
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(Br)C=CO1)C2	REAL300017839771	1	27	-1.0	-51.08	278.14	2.77	-48.31
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN=C3CCCCN13)C2	REAL300017839772	0	37	-1.0	-54.42	312.87	4.10	-50.32
COC1=C(F)C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1F	REAL300017839773	0	34	-1.0	-51.29	320.45	3.73	-47.56
COC1=CC(F)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1F	REAL300017839774	0	34	-1.0	-51.21	308.03	3.31	-47.90
CCCCCOC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C(C)C	REAL300017839775	0	55	-1.0	-51.85	448.73	8.80	-43.05
COC1=CC(C(C)C)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C	REAL300017839776	0	46	-1.0	-51.09	375.20	6.18	-44.91
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839777	0	40	-1.0	-54.06	349.56	5.56	-48.50
CCOCCOC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C(C)C	REAL300017839778	0	53	-1.0	-54.09	439.72	6.65	-47.44
CC1=CSC(C)=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839779	0	33	-1.0	-49.92	294.62	4.77	-45.15
CC1CC2=CC=CC(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=C2O1	REAL300017839780	0	38	-1.0	-54.40	324.55	4.84	-49.56
CC(C)(C)C1=NC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)S1	REAL300017839781	0	38	-1.0	-51.30	343.23	3.85	-47.45
N#CC1(C2=CC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C2)CC1	REAL300017839782	0	38	-1.0	-56.74	342.81	6.39	-50.35
COC1=C(F)C=CC(F)=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839783	0	34	-1.0	-51.98	312.79	4.82	-47.16
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-][C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839783	1	33	-2.0	-117.56	310.83	4.55	-113.01
CC1=C(Br)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C(C)S1	REAL300017839784	0	33	-1.0	-51.57	313.75	5.45	-46.12
CC1=CC(Cl)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(Br)=C1	REAL300017839785	0	33	-1.0	-50.86	318.76	6.18	-44.68
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C21	REAL300017839786	0	47	-1.0	-60.26	384.23	6.29	-53.97
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(Cl)C=CC3=C1OCCO3)C2	REAL300017839787	0	36	-1.0	-53.99	324.14	4.68	-49.31
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C21	REAL300017839788	0	44	-1.0	-65.89	373.80	5.82	-60.07
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CSC=C1Cl)C2	REAL300017839789	0	27	-1.0	-52.12	280.09	3.61	-48.51
CN1N=C(Br)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839790	0	30	-1.0	-50.87	293.34	2.29	-48.58
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1)C2	REAL300017839791	0	32	-1.0	-49.72	308.67	3.36	-46.36
CC1=NN2C=CC=NC2=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839792	0	35	-1.0	-61.88	313.23	3.75	-58.13
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)N1C[C@@H]3CCC[C@@H]3C1)C2	REAL300017839793	0	39	-1.0	-50.48	319.81	4.12	-46.36
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CNC3=CC(Br)=CC=C13)C2	REAL300017839794	0	34	-1.0	-56.19	329.74	4.73	-51.46
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC3=NON=C3C=C1)C2	REAL300017839795	0	31	-1.0	-50.23	289.17	2.97	-47.26
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC3=CC=CC=C3S1)C2	REAL300017839796	0	33	-1.0	-52.13	313.40	5.62	-46.51
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CNC3=C(Br)C=CC=C13)C2	REAL300017839797	0	34	-1.0	-54.43	329.74	4.72	-49.71
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN=C3NC=C(Cl)C=C13)C2	REAL300017839798	0	33	-1.0	-58.76	319.44	3.89	-54.87
CN1N=C(C2CC2)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839799	0	37	-1.0	-51.75	323.32	3.89	-47.86
CC1=CC(C)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(C)=C1F	REAL300017839800	0	39	-1.0	-48.78	326.04	6.41	-42.37
COC1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1OC	REAL300017839801	0	38	-1.0	-56.27	332.12	3.97	-52.30
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C3OCCNC(=O)C3=C1)C2	REAL300017839802	0	39	-1.0	-58.13	342.59	1.41	-56.72
N#CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1Br	REAL300017839803	0	31	-1.0	-53.44	315.02	5.07	-48.37
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=COC3=CC=CC=C31)C2	REAL300017839804	0	33	-1.0	-54.33	304.07	4.46	-49.87
COC1=CC=C(F)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1OC	REAL300017839805	0	38	-1.0	-55.17	332.59	4.48	-50.69
COC(=O)C1=C(Br)OC(S(=O)(=O)[N-][C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839806	0	32	-2.0	-108.07	329.82	3.26	-104.81
COC(=O)C1=C(Br)OC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839806	1	33	-1.0	-49.82	333.17	3.56	-46.26
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(I)S1)C2	REAL300017839807	0	27	-1.0	-48.61	294.41	4.38	-44.23
CN1C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(C2CCCC2)=N1	REAL300017839808	0	43	-1.0	-54.50	362.27	5.03	-49.47
N#CC1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C2=CC=CC=C2S1	REAL300017839809	0	34	-1.0	-55.02	323.09	6.02	-49.00
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1OC(F)(F)F	REAL300017839810	0	36	-2.0	-110.20	346.52	5.29	-104.91
CN1C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(C2CC2)=N1	REAL300017839811	0	37	-1.0	-54.51	329.68	4.10	-50.41
O=C([O-])[C@]12C[C@H]1[C@H](NC(=O)CC1=C(Cl)C=CC=C1Cl)C2	REAL300017839812	0	32	-1.0	-49.66	306.62	7.88	-41.78
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(OC(F)F)C=C1)C2	REAL300017839813	0	34	-1.0	-53.00	313.76	3.76	-49.24
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CNC3=CC=C(Br)C=C13)C2	REAL300017839814	0	34	-1.0	-58.86	329.79	4.74	-54.12
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(F)C=CC3=C1OCO3)C2	REAL300017839815	0	33	-1.0	-54.26	303.96	3.39	-50.87
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=C(F)C=CC3=C1OCO3)C2	REAL300017839815	1	32	-2.0	-122.82	300.59	3.11	-119.71
CN1N=NC2=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=CC=C21	REAL300017839816	0	35	-1.0	-59.29	312.18	2.69	-56.60
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-])C2	REAL300017839817	0	30	-2.0	-91.42	304.94	3.88	-87.54
CC1=CC(C)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1Br	REAL300017839818	0	36	-1.0	-48.94	328.49	6.27	-42.67
CC1(C)CCCN(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C1	REAL300017839819	0	41	-1.0	-50.95	329.48	4.63	-46.32
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC3=CC(F)=CC(Cl)=C3OC1)C2	REAL300017839820	0	36	-1.0	-52.04	342.78	5.31	-46.73
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C3C=COC3=C(F)C=C1)C2	REAL300017839821	0	33	-1.0	-53.31	308.48	4.55	-48.76
CN1C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(C2CCC2)=N1	REAL300017839822	0	40	-1.0	-54.17	346.93	4.56	-49.61
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839823	0	48	-1.0	-50.53	385.14	8.07	-42.46
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1)C2	REAL300017839824	0	36	-1.0	-53.34	345.76	6.05	-47.29
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(Cl)SC=C1)C2	REAL300017839825	0	27	-1.0	-51.97	280.78	3.69	-48.28
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN(CC3CCC3)N=C1)C2	REAL300017839826	0	40	-1.0	-56.18	348.64	4.82	-51.36
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(C3CC3)C=CS1)C2	REAL300017839827	0	34	-1.0	-52.19	307.52	4.95	-47.24
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1)C2	REAL300017839828	0	41	-1.0	-52.98	373.29	6.96	-46.02
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839829	0	43	-1.0	-58.90	364.38	2.59	-56.31
COC1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C2=NC=CC=C2C=C1	REAL300017839830	0	39	-1.0	-63.75	338.31	5.41	-58.34
CCCC1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839831	0	39	-1.0	-51.91	338.95	6.39	-45.52
COC(=O)C1=NN(C)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839832	0	36	-1.0	-55.13	327.49	2.50	-52.63
N#CC1=CC=C(F)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839833	0	31	-1.0	-56.83	299.23	4.53	-52.30
CN1N=C2CCCC2=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839834	0	37	-1.0	-53.05	319.08	3.66	-49.39
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1)C2	REAL300017839835	0	34	-1.0	-51.17	330.71	5.53	-45.64
COC(=O)C1=CC2=CC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C2C=C1	REAL300017839836	0	42	-1.0	-54.39	375.23	7.09	-47.30
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC(C(F)(F)CC(F)(F)F)=C1)C2	REAL300017839837	0	39	-1.0	-56.18	363.57	6.77	-49.41
CC(C)(C)N1N=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839838	0	39	-1.0	-50.48	320.68	4.14	-46.34
CC(C)(C)N1C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=N1	REAL300017839839	0	39	-1.0	-55.08	339.09	3.89	-51.19
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CNN=C1C1CCC1)C2	REAL300017839840	0	37	-1.0	-53.64	323.58	3.24	-50.40
CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CN=C1C(F)(F)F	REAL300017839841	0	35	-1.0	-52.74	325.49	3.99	-48.75
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1)C2	REAL300017839842	0	33	-1.0	-49.55	319.65	5.25	-44.30
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(C(F)(F)F)SC=C1)C2	REAL300017839843	0	30	-1.0	-52.93	292.86	4.60	-48.33
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CSC(C(F)(F)F)=C1)C2	REAL300017839844	0	30	-1.0	-52.01	306.33	4.29	-47.72
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)N1CCC(F)(F)CC1)C2	REAL300017839845	0	35	-1.0	-50.58	300.13	3.33	-47.25
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1)C2	REAL300017839846	0	33	-1.0	-49.56	326.17	5.60	-43.96
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC=C1C(F)F)C2	REAL300017839847	0	33	-1.0	-53.87	293.21	5.44	-48.43
CCCC(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839848	0	41	-1.0	-60.28	359.15	6.21	-54.07
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC3=CC=CC=C3CCC1)C2	REAL300017839849	0	41	-1.0	-51.40	342.95	7.26	-44.14
CC1(C)OC(=O)C2=CC(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=CC=C21	REAL300017839850	0	40	-1.0	-61.16	354.76	5.87	-55.29
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC3=CC(Cl)=CC=C3OC1)C2	REAL300017839851	0	36	-1.0	-51.51	336.99	5.21	-46.30
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)N1CC3=CC=CC=C3C1)C2	REAL300017839852	0	36	-1.0	-51.56	317.01	4.63	-46.93
N#CC1=CC=C(OC(F)F)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839853	0	35	-1.0	-54.66	333.83	4.61	-50.05
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839854	0	40	-1.0	-51.28	370.71	4.95	-46.33
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(N3C(=O)CCC3=O)N=C1)C2	REAL300017839855	0	39	-1.0	-62.51	348.66	4.14	-58.37
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CSC=C1C(F)(F)F)C2	REAL300017839856	0	30	-1.0	-54.29	290.71	4.47	-49.82
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC(C3CC3)=C1)C2	REAL300017839857	0	37	-1.0	-51.56	323.80	6.28	-45.28
COC1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=CS1	REAL300017839858	0	31	-1.0	-52.45	289.43	2.73	-49.72
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F)C2	REAL300017839859	0	33	-1.0	-52.07	302.59	5.68	-46.39
COC(=O)C1=C(C)SC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839860	0	36	-1.0	-52.20	340.73	4.55	-47.65
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(C3CC3)C=C1F)C2	REAL300017839861	0	37	-1.0	-51.20	321.25	6.04	-45.16
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=NN1C1CCCC1)C2	REAL300017839862	0	40	-1.0	-50.02	336.47	4.67	-45.35
CCC(C)N1N=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839863	0	39	-1.0	-51.34	328.04	3.66	-47.68
CNC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839864	0	39	-1.0	-57.03	345.26	1.74	-55.29
CS(=O)(=O)C1=CSC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839865	0	33	-1.0	-60.66	328.20	0.68	-59.98
CN(C1CCCCCC1)S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839866	0	44	-1.0	-50.64	342.02	5.12	-45.52
COC1=CC(F)=C(F)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839867	0	34	-1.0	-51.89	307.24	4.17	-47.72
CN1C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(C2CCOCC2)=N1	REAL300017839868	0	44	-1.0	-54.40	371.76	3.26	-51.14
CC(F)(F)C1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839869	0	36	-1.0	-52.68	327.77	5.71	-46.97
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC(OC(F)F)=C1)C2	REAL300017839870	0	34	-1.0	-54.40	313.83	3.76	-50.64
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)N1CCC(C3=CC=CC=C3)CC1)C2	REAL300017839871	0	45	-1.0	-51.36	370.08	6.85	-44.51
COC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)S1	REAL300017839872	0	31	-1.0	-50.95	298.35	2.63	-48.32
CC1=CC(C)=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C2=NC=CC=C12	REAL300017839873	0	41	-1.0	-60.48	341.37	6.26	-54.22
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)N1CCC(C(F)(F)F)CC1)C2	REAL300017839874	0	38	-1.0	-53.36	326.08	4.12	-49.24
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN(CCF)N=C1)C2	REAL300017839875	0	33	-1.0	-53.22	307.23	2.89	-50.33
CCOCC1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839876	0	40	-1.0	-53.32	351.48	4.87	-48.45
O=C([O-])C1=C(F)C=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1F	REAL300017839877	0	32	-2.0	-109.56	303.42	4.49	-105.07
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC(F)=C1F	REAL300017839878	0	32	-2.0	-99.18	313.79	4.84	-94.34
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839879	0	40	-1.0	-52.64	346.52	5.01	-47.63
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN(C3CCCCC3)N=C1)C2	REAL300017839880	0	43	-1.0	-53.97	360.94	5.13	-48.84
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(OC3=CC=CC=C3)C=C1)C2	REAL300017839881	0	41	-1.0	-52.64	362.99	7.04	-45.60
CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC(C)=C1Br	REAL300017839882	0	36	-1.0	-50.49	331.96	5.93	-44.56
CCN1N=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1Cl	REAL300017839883	0	33	-1.0	-50.66	305.50	2.68	-47.98
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C=CC1=CC=CC=C1Br)C2	REAL300017839884	0	34	-1.0	-53.17	324.43	5.89	-47.28
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)N[C@@H]1C[C@@]3(C(=O)[O-])C[C@@H]13)=C2	REAL300017839885	0	36	-1.0	-52.06	359.65	5.41	-46.65
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F)C2	REAL300017839886	0	29	-2.0	-114.01	300.96	4.78	-109.23
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C2	REAL300017839887	0	32	-1.0	-51.57	306.83	3.05	-48.52
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C2	REAL300017839887	1	31	-2.0	-112.14	311.84	3.15	-108.99
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(F)C=CC3=CN=C(Cl)C=C31)C2	REAL300017839888	0	35	-1.0	-58.43	330.99	5.37	-53.06
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC3=CN=C(Cl)C=C31)C2	REAL300017839889	0	35	-1.0	-59.70	327.71	5.18	-54.52
CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C2=CC=CC=C12	REAL300017839890	0	39	-1.0	-54.27	333.28	7.06	-47.21
COC1=CC=C(Br)C(F)=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839891	0	34	-1.0	-53.21	325.00	5.17	-48.04
COC1=CC=C(Br)C(F)=C1S(=O)(=O)[N-][C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839891	1	33	-2.0	-120.50	322.67	4.88	-115.62
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(OCCF)C=C1)C2	REAL300017839892	0	37	-1.0	-54.15	332.44	4.55	-49.60
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=CC=C21	REAL300017839893	0	44	-1.0	-54.39	379.15	5.70	-48.69
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C2	REAL300017839894	0	30	-1.0	-50.07	294.37	4.48	-45.59
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C2	REAL300017839894	1	29	-2.0	-112.62	298.36	4.49	-108.13
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)O1	REAL300017839895	0	36	-1.0	-63.21	337.11	0.36	-62.85
CN1C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(C2=CC=CC=C2)=N1	REAL300017839896	0	40	-1.0	-57.73	347.46	5.59	-52.14
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1)C2	REAL300017839897	0	36	-1.0	-55.06	345.46	1.60	-53.46
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C=CC1=CC=C(F)C=C1)C2	REAL300017839898	0	34	-1.0	-52.02	312.57	5.44	-46.58
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C=CC1=CC=CC(Br)=C1)C2	REAL300017839899	0	34	-1.0	-52.44	327.46	6.00	-46.44
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C=CC1=CC=C(Br)C=C1)C2	REAL300017839900	0	34	-1.0	-51.50	327.46	6.00	-45.50
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(C3CC3)S1)C2	REAL300017839901	0	34	-1.0	-50.69	318.36	5.50	-45.19
COC(=O)C1CCCCN1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839902	0	41	-1.0	-53.67	338.86	5.01	-48.66
CC1(C)CCC(C)(C)C2=CC(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=CC=C21	REAL300017839903	0	52	-1.0	-51.79	403.92	8.36	-43.43
N#CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1[N+](=O)[O-]	REAL300017839904	0	33	-1.0	-59.29	319.73	4.99	-54.30
COC1=CC=C(C=C(C)S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839905	0	41	-1.0	-52.29	349.68	5.20	-47.09
COC(=O)C=CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839906	0	40	-1.0	-54.91	360.96	6.08	-48.83
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=NN1	REAL300017839907	0	36	-1.0	-52.61	334.73	1.99	-50.62
CCOC(=O)C1=N[N-]C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839907	1	35	-2.0	-97.76	331.23	1.84	-95.92
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=N[N-]1	REAL300017839907	1	35	-2.0	-97.70	331.33	1.85	-95.85
COC1=CSC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1OC	REAL300017839908	0	35	-1.0	-53.86	324.42	2.94	-50.92
CC1(C)[C@@H]2CC[C@@]1(C)CN(C(=O)N[C@@H]1C[C@@]3(C(=O)[O-])C[C@@H]13)C2	REAL300017839909	0	47	-1.0	-48.85	340.55	8.80	-40.05
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)N1C[C@@H]3CCCC[C@@H]3C1)C2	REAL300017839910	0	42	-1.0	-50.54	334.34	4.67	-45.87
CN(CCC1=CC=CC=C1)S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839911	0	41	-1.0	-52.32	354.72	6.08	-46.24
O=C([O-])[C@]12C[C@H]1[C@H](NC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1)C2	REAL300017839912	0	41	-1.0	-51.33	348.86	10.93	-40.40
O=C([O-])[C@]12C[C@H]1[C@H](NC(=O)N1CCC(CC3=CC=CC=C3)CC1)C2	REAL300017839913	0	47	-1.0	-49.49	369.55	10.38	-39.11
CC(C)(C)OC(=O)N1CCN(C(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)CC1	REAL300017839914	0	48	-1.0	-50.23	374.21	6.93	-43.30
CN(C(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12)C1CCS(=O)(=O)C1	REAL300017839915	0	37	-1.0	-56.48	310.81	2.85	-53.63
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839916	0	49	-1.0	-52.47	388.69	7.39	-45.08
COC1=C(Br)C=CC(F)=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839917	0	34	-1.0	-51.00	326.99	5.39	-45.61
COC1=C(Br)C=CC(F)=C1S(=O)(=O)[N-][C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839917	1	33	-2.0	-117.22	325.02	5.12	-112.10
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F)C2	REAL300017839918	0	34	-1.0	-53.99	321.29	4.75	-49.24
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1)C2	REAL300017839919	0	34	-1.0	-52.01	319.98	3.82	-48.19
CN1N=C2C=CC=CC2=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839920	0	36	-1.0	-53.21	318.70	4.13	-49.08
CN1C=CC2=CC(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)=CC=C21	REAL300017839921	0	37	-1.0	-55.10	328.27	5.95	-49.15
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F)C2	REAL300017839922	0	33	-1.0	-58.10	303.10	5.68	-52.42
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(Cl)=C3OCCCOC3=C1)C2	REAL300017839923	0	39	-1.0	-52.82	353.38	4.68	-48.14
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(Cl)=C(Cl)S1)C2	REAL300017839924	0	27	-1.0	-48.16	299.63	4.28	-43.88
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1)C2	REAL300017839924	1	26	-2.0	-104.11	296.23	3.99	-100.12
CN1N=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1Cl	REAL300017839925	0	30	-1.0	-52.60	294.72	2.21	-50.39
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839926	0	43	-1.0	-53.80	363.93	6.56	-47.24
CC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC2=C1N(C)C(=O)C2(C)C	REAL300017839927	0	47	-1.0	-53.65	392.69	6.09	-47.56
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(Cl)N=C3C=C(Cl)C=CN31)C2	REAL300017839928	0	33	-1.0	-50.30	329.32	5.55	-44.75
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1)C2	REAL300017839929	0	35	-1.0	-55.01	325.96	4.82	-50.19
COC(=O)[C@@H]1CCCN1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839930	0	38	-1.0	-56.95	322.82	3.49	-53.46
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(I)C=CS1)C2	REAL300017839931	0	27	-1.0	-50.24	288.26	4.43	-45.81
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=C(I)C=CS1)C2	REAL300017839931	1	26	-2.0	-111.29	286.19	4.05	-107.24
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC(OC3=CC=CC=C3)=C1)C2	REAL300017839932	0	41	-1.0	-52.70	363.24	7.02	-45.68
CC(F)(F)C1=CC=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839933	0	36	-1.0	-56.79	308.53	6.08	-50.71
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C3NC(=O)C(F)(F)C3=C1)C2	REAL300017839934	0	35	-1.0	-53.92	329.43	2.76	-51.16
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(Cl)C3=NSN=C31)C2	REAL300017839935	0	31	-1.0	-52.29	308.89	3.14	-49.15
COCN1N=CC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839936	0	34	-1.0	-53.00	300.99	0.03	-52.97
CC1=CC(Cl)=NC=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839937	0	32	-1.0	-48.10	301.66	3.68	-44.42
C=C(C)COC1=CC=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839938	0	41	-1.0	-54.83	358.23	5.80	-49.03
CCN1C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(C2CC2)=N1	REAL300017839939	0	40	-1.0	-55.00	353.09	4.92	-50.08
CC1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C2=NSN=C2C=C1	REAL300017839940	0	34	-1.0	-53.20	312.81	3.51	-49.69
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC3=CC=C(Cl)C=C3C=C1)C2	REAL300017839941	0	36	-1.0	-51.66	337.19	6.96	-44.70
CC(=O)OC1CCN(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C1	REAL300017839942	0	38	-1.0	-53.28	333.84	3.38	-49.90
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C3=CC=CC=C3)=C1)C2	REAL300017839943	0	40	-1.0	-50.94	365.43	8.11	-42.83
CCC1=CC(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=CC=C1Br	REAL300017839944	0	36	-1.0	-50.15	333.26	6.06	-44.09
CC1=NN(C2CCCC2)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839945	0	43	-1.0	-51.50	361.59	5.33	-46.17
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(Cl)=CS1)C2	REAL300017839946	0	27	-1.0	-49.91	283.37	3.69	-46.22
COCCC1=CC=C(OC)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839947	0	44	-1.0	-55.36	379.86	4.40	-50.96
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC3=CC=CC=C3C=C1Cl)C2	REAL300017839948	0	36	-1.0	-54.50	333.83	7.00	-47.50
CN1N=C2CCOCC2=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839949	0	38	-1.0	-51.43	322.66	1.79	-49.64
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC=C1C1CC1)C2	REAL300017839950	0	37	-1.0	-51.50	317.10	6.41	-45.09
CC1(C)CCN(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)CC1	REAL300017839951	0	41	-1.0	-50.24	323.02	4.11	-46.13
CC(=O)OCC1CCN(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)CC1	REAL300017839952	0	44	-1.0	-56.85	366.13	4.80	-52.05
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839953	0	44	-1.0	-55.94	384.10	4.86	-51.08
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)N1CCN(CC(F)F)CC1)C2	REAL300017839954	0	40	-1.0	-52.35	334.66	1.90	-50.45
COC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(C)=N1	REAL300017839955	0	36	-1.0	-51.00	316.47	1.75	-49.25
COC1=NC=C(C)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839956	0	36	-1.0	-53.35	313.79	2.08	-51.27
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(OC3CCOCC3)C=C1)C2	REAL300017839957	0	45	-1.0	-52.69	376.19	4.56	-48.13
COC1=NC=C(Cl)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839958	0	33	-1.0	-51.02	308.72	1.92	-49.10
COC1=NC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C	REAL300017839959	0	36	-1.0	-52.58	321.88	1.60	-50.98
CC(C)CN1C=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=N1	REAL300017839960	0	39	-1.0	-52.86	337.51	4.34	-48.52
CC1=NN(C(C)C)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839961	0	39	-1.0	-53.85	323.99	3.38	-50.47
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CSC(C(F)(F)F)=N1)C2	REAL300017839962	0	29	-1.0	-55.96	301.91	2.16	-53.80
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl)C2	REAL300017839963	0	34	-1.0	-51.76	337.43	6.31	-45.45
COC(=O)C1=NC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1C	REAL300017839964	0	38	-1.0	-53.09	341.28	3.55	-49.54
N#CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839965	0	33	-1.0	-59.43	312.79	6.06	-53.37
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=NN1CC1CC1)C2	REAL300017839966	0	37	-1.0	-50.92	322.84	4.35	-46.57
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=NN1C1=CC=CC=C1)C2	REAL300017839967	0	37	-1.0	-51.95	329.81	5.45	-46.50
COC1=NOC(CS(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839968	0	33	-1.0	-56.44	306.00	0.45	-55.99
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)N1CCC3=CC=CN=C31)C2	REAL300017839969	0	35	-1.0	-54.09	309.36	4.58	-49.51
CC1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=NN1C(C)C	REAL300017839970	0	39	-1.0	-54.93	322.88	3.46	-51.47
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC(C3CC3(F)F)=C1)C2	REAL300017839971	0	37	-1.0	-53.65	335.75	6.42	-47.23
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CN=CC(C(F)F)=C1)C2	REAL300017839972	0	32	-1.0	-52.72	301.88	3.21	-49.51
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C1	REAL300017839973	0	44	-1.0	-52.91	384.30	7.78	-45.13
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(C3CC3(F)F)C=C1)C2	REAL300017839974	0	37	-1.0	-53.93	334.44	6.38	-47.55
O=C([O-])[C@]12C[C@H]1[C@H](NC(=O)N1CCC(C(F)(F)F)CC1)C2	REAL300017839975	0	37	-1.0	-48.24	309.12	7.10	-41.14
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CNC3=CC(Cl)=CC=C13)C2	REAL300017839976	0	34	-1.0	-56.06	325.17	4.63	-51.43
O=C([O-])[C@]12C[C@H]1[C@H](NC(=O)N1CC=C(Br)CC1)C2	REAL300017839977	0	32	-1.0	-47.81	285.00	6.70	-41.11
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC(C(F)F)=CC=C1F)C2	REAL300017839978	0	33	-1.0	-53.26	304.48	4.80	-48.46
CN(C1CCS(=O)(=O)C1)S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839979	0	38	-1.0	-58.41	331.93	0.03	-58.38
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)N1CC3CCC(C1)O3)C2	REAL300017839980	0	37	-1.0	-50.84	305.71	2.31	-48.53
O=C([O-])C1CC2=CC=C(S(=O)(=O)N[C@@H]3C[C@@]4(C(=O)[O-])C[C@@H]34)C=C2C1	REAL300017839981	0	39	-2.0	-104.02	347.49	6.61	-97.41
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=CC=C1C1CC1(F)F)C2	REAL300017839982	0	37	-1.0	-54.02	327.99	6.53	-47.49
CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(Cl)=C1Cl	REAL300017839983	0	33	-1.0	-54.37	322.05	5.77	-48.60
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F)C2	REAL300017839984	0	34	-1.0	-49.32	318.31	3.74	-45.58
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C(F)N(C3=CC=CC=C3)N=C1)C2	REAL300017839985	0	37	-1.0	-52.75	337.73	5.08	-47.67
O=C([O-])[C@]12C[C@H]1[C@H]([N-]S(=O)(=O)C1=C(F)N(C3=CC=CC=C3)N=C1)C2	REAL300017839985	1	36	-2.0	-116.93	338.80	4.94	-111.99
COC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C(C(F)F)=C1	REAL300017839986	0	37	-1.0	-55.42	321.16	4.85	-50.57
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H]1C[C@@]2(C(=O)[O-])C[C@@H]12	REAL300017839987	0	36	-1.0	-51.01	331.22	2.39	-48.62
CC1=CC=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C2=NC=CC=C12	REAL300017839988	0	38	-1.0	-58.31	323.37	5.91	-52.40
O=C([O-])[C@]12C[C@H]1[C@H](NC(=O)N1CC(OCC3=CC=CC=C3)C1)C2	REAL300017839989	0	42	-1.0	-50.98	357.51	7.39	-43.59
CC(C)(C)OC(=O)NC1CN(C(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C1	REAL300017839990	0	45	-1.0	-54.16	367.91	4.27	-49.89
CC(=O)OCC1CCN(C(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)CC1	REAL300017839991	0	43	-1.0	-52.80	348.62	7.75	-45.05
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)N1CC=C(Br)CC1)C2	REAL300017839992	0	33	-1.0	-50.99	300.56	3.68	-47.31
CCC1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C(C(=O)[O-])O1	REAL300017839993	0	35	-2.0	-99.86	327.33	4.65	-95.21
CC1=CC=C(OC(C)C)C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)=C1	REAL300017839994	0	43	-1.0	-55.55	364.58	6.19	-49.36
CC1=C(S(=O)(=O)N[C@@H]2C[C@@]3(C(=O)[O-])C[C@@H]23)C=C(Cl)S1	REAL300017839995	0	30	-1.0	-48.08	300.38	4.61	-43.47
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=CNC3=CC(C(F)(F)F)=CC=C31)C2	REAL300017839996	0	37	-1.0	-56.58	347.43	5.12	-51.46
O=C([O-])[C@]12C[C@H]1[C@H](NS(=O)(=O)C1=C3CCCCN3N=C1)C2	REAL300017839997	0	37	-1.0	-51.12	318.51	3.53	-47.59
CN1C=C(S(=O)(=O)N2CCC(C3CCCC3C(=O)[O-])CC2)C=N1	REAL300017839998	0	45	-1.0	-55.66	359.57	5.72	-49.94
CCN1C=C(S(=O)(=O)N2CCC(C3CCCC3C(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017839999	0	51	-2.0	-127.22	411.41	8.78	-118.44
CC1=CC=C(S(=O)(=O)N2CCC(C3CCCC3C(=O)[O-])CC2)C=C1	REAL300017840000	0	48	-1.0	-53.21	373.15	8.61	-44.60
CC1=CC=C(CS(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1F	REAL300017859964	0	40	-1.0	-50.20	325.84	5.21	-44.99
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(CC#N)C=C1	REAL300017859965	0	38	-1.0	-53.20	317.66	4.84	-48.36
COC(=O)C1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC(F)=C1F	REAL300017859966	0	40	-1.0	-48.54	341.00	4.40	-44.14
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017859967	0	46	-1.0	-50.67	359.04	5.08	-45.59
CC(C)(CCC(=O)[O-])NS(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017859968	0	52	-1.0	-46.24	361.28	5.71	-40.53
CC1=NC2=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=CC=C2C=C1	REAL300017859969	0	42	-1.0	-54.68	337.83	4.95	-49.73
CC(C)(CCC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017859970	0	42	-1.0	-55.48	341.24	5.74	-49.74
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017859971	0	45	-1.0	-48.70	351.43	2.09	-46.61
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017859972	0	48	-1.0	-50.69	398.98	4.85	-45.84
CCCN1C=NC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017859973	0	40	-1.0	-51.96	323.68	4.98	-46.98
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017859974	0	35	-1.0	-46.44	323.13	4.76	-41.68
CC(C)(CCC(=O)[O-])[N-]S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F	REAL300017859974	1	34	-2.0	-95.77	325.18	4.90	-90.87
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=C(C#N)SC=C1	REAL300017859975	0	32	-1.0	-51.85	287.52	3.20	-48.65
CC(C)(CCC(=O)[O-])NS(=O)(=O)CC1CCC(F)CC1	REAL300017859976	0	43	-1.0	-51.12	322.84	5.01	-46.11
CC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC=C1Cl	REAL300017859977	0	37	-1.0	-45.90	310.88	4.76	-41.14
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017859978	0	40	-1.0	-52.74	323.64	4.65	-48.09
CC1=CSC(C2=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C2)=N1	REAL300017859979	0	43	-1.0	-48.72	361.63	5.13	-43.59
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1F	REAL300017859980	0	40	-1.0	-50.99	352.29	4.99	-46.00
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-]C(C)(C)CCC(=O)[O-])=C1F	REAL300017859980	1	39	-2.0	-106.72	354.33	5.12	-101.60
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017859981	0	43	-1.0	-50.46	357.69	5.16	-45.30
CC1=C(Br)C=CC=C1CS(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017859982	0	40	-1.0	-48.96	331.83	5.65	-43.31
CC(C)(CCC(=O)[O-])NS(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017859983	0	37	-1.0	-48.40	319.03	5.02	-43.38
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017859984	0	34	-1.0	-44.71	313.59	4.78	-39.93
CC1=CC(C(N)=O)=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017859985	0	41	-1.0	-54.12	331.32	1.10	-53.02
CCCCCCCCOC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1	REAL300017859986	0	59	-1.0	-47.19	454.99	8.60	-38.59
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1	REAL300017859987	0	49	-1.0	-52.05	385.28	6.01	-46.04
CCC1CCN(S(=O)(=O)NC(C)(C)CCC(=O)[O-])CC1	REAL300017859988	0	45	-1.0	-46.60	331.94	4.58	-42.02
CC(C)(CCC(=O)[O-])NS(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017859989	0	40	-1.0	-51.49	327.56	5.39	-46.10
CC(C)(CCC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1F	REAL300017859990	0	40	-1.0	-50.28	327.44	5.42	-44.86
CC(C)(CCC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017859991	0	40	-1.0	-49.32	334.55	5.75	-43.57
COC1=CC(F)=C(Br)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017859992	0	38	-1.0	-46.54	332.38	4.15	-42.39
COC1=CC2=C(C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(=O)NCCC2	REAL300017859993	0	49	-1.0	-54.99	381.50	2.57	-52.42
CC(=O)N1CCC2=C(C=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])S2)C1	REAL300017859994	0	45	-1.0	-52.95	363.95	4.21	-48.74
CC1=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017859995	0	41	-1.0	-49.06	349.62	6.18	-42.88
COC1CCN(S(=O)(=O)NC(C)(C)CCC(=O)[O-])CC1	REAL300017859996	0	43	-1.0	-47.92	320.14	1.94	-45.98
CC(C)(CCC(=O)[O-])NS(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017859997	0	37	-1.0	-48.12	322.34	5.13	-42.99
CCC(C)OC1=CC=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017859998	0	47	-1.0	-49.11	366.27	5.39	-43.72
CC(CC(F)(F)F)CS(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017859999	0	39	-1.0	-52.75	312.00	4.01	-48.74
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017860000	0	41	-1.0	-53.23	342.84	5.53	-47.70
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017860259	0	37	-1.0	-49.20	308.02	4.62	-44.58
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017860260	0	37	-1.0	-45.21	330.88	5.17	-40.04
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017860261	0	37	-1.0	-47.15	321.51	4.82	-42.33
CC1=CC(Br)=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860262	0	37	-1.0	-46.01	318.13	4.94	-41.07
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860263	0	45	-1.0	-52.22	332.85	1.08	-51.14
CSC1=CC=CC=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860264	0	38	-1.0	-49.80	312.18	4.84	-44.96
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860265	0	45	-1.0	-58.54	355.50	3.61	-54.93
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017860266	0	46	-1.0	-52.80	366.58	3.68	-49.12
COC1=C(F)C=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017860267	0	40	-1.0	-48.19	338.86	4.47	-43.72
COC(=O)NC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017860268	0	44	-1.0	-49.88	366.59	3.08	-46.80
COC(=O)C1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(OC)=C1	REAL300017860269	0	44	-1.0	-50.27	359.93	4.22	-46.05
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860270	0	37	-1.0	-44.92	318.13	5.17	-39.75
CC1=CC(C)=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017860271	0	42	-1.0	-49.01	335.71	5.72	-43.29
CC(C)(CCC(=O)[O-])NS(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017860272	0	42	-1.0	-55.14	339.01	5.04	-50.10
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017860273	0	40	-1.0	-56.47	319.41	0.30	-56.17
CN1C(=O)N(C)C2=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC=C21	REAL300017860274	0	44	-1.0	-51.78	355.64	4.58	-47.20
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017860275	0	39	-1.0	-53.95	323.02	3.81	-50.14
COC1=CC(F)=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(F)=C1	REAL300017860276	0	38	-1.0	-49.34	311.69	3.22	-46.12
COC1=CC(F)=C(S(=O)(=O)[N-]C(C)(C)CCC(=O)[O-])C(F)=C1	REAL300017860276	1	37	-2.0	-107.60	317.20	3.51	-104.09
CCOC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(C)=C1	REAL300017860277	0	44	-1.0	-47.34	343.55	4.83	-42.51
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860278	0	42	-1.0	-54.09	350.79	-0.18	-54.27
CC(C)(CCC(=O)[O-])NS(=O)(=O)CCS(C)(=O)=O	REAL300017860279	0	36	-1.0	-58.75	303.37	-0.92	-59.67
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860280	0	43	-1.0	-54.04	347.51	5.28	-48.76
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017860281	0	38	-1.0	-50.13	315.22	3.86	-46.27
CSC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1	REAL300017860282	0	38	-1.0	-47.56	314.84	4.70	-42.86
CCCOC(=O)C1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1	REAL300017860283	0	46	-1.0	-48.51	372.81	6.06	-42.45
CCC(=O)NC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1	REAL300017860284	0	44	-1.0	-53.35	350.90	3.36	-49.99
CC(C)(CCC(=O)[O-])NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017860285	0	40	-1.0	-52.55	338.71	5.56	-46.99
CCN(CC1=CC=CC=C1)S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860286	0	45	-1.0	-48.68	343.50	6.03	-42.65
CCN1C=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])N=C1C	REAL300017860287	0	40	-1.0	-52.86	322.23	3.95	-48.91
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017860288	0	33	-1.0	-47.82	301.50	2.92	-44.90
CC(C)(CCC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017860288	1	32	-2.0	-97.63	304.36	3.07	-94.56
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017860289	0	40	-1.0	-50.37	319.20	3.33	-47.04
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017860290	0	39	-1.0	-49.57	311.66	4.16	-45.41
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017860291	0	46	-1.0	-50.07	368.63	5.65	-44.42
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1F	REAL300017860292	0	34	-1.0	-51.12	288.92	3.87	-47.25
CC(C)(CCC(=O)[O-])[N-]S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017860292	1	33	-2.0	-107.39	291.00	4.05	-103.34
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017860293	0	34	-1.0	-46.97	304.07	4.44	-42.53
CC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1C(F)(F)F	REAL300017860294	0	40	-1.0	-47.94	328.60	5.16	-42.78
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017860295	0	40	-1.0	-59.42	349.83	5.05	-54.37
CC1=NN(C)C2=NC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C12	REAL300017860296	0	42	-1.0	-49.58	340.95	3.30	-46.28
CC(C)(CCC(=O)[O-])NS(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017860297	0	37	-1.0	-49.60	326.99	5.26	-44.34
CC1=NOC2=NC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C12	REAL300017860298	0	38	-1.0	-50.61	314.35	0.55	-50.06
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017860299	0	43	-1.0	-48.57	357.11	6.50	-42.07
COCC1=CC=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860300	0	41	-1.0	-48.89	330.90	3.48	-45.41
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017860301	0	36	-1.0	-47.05	320.70	5.16	-41.89
COC(=O)C1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C(C(=O)OC)S1	REAL300017860302	0	43	-1.0	-51.54	372.48	5.02	-46.52
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860303	0	40	-1.0	-50.91	326.44	5.30	-45.61
CC(C)(CCC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1Cl	REAL300017860304	0	37	-1.0	-49.79	312.71	4.94	-44.85
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017860305	0	46	-1.0	-59.52	372.11	2.16	-57.36
CC(C)(CCC(=O)[O-])NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017860306	0	41	-1.0	-48.98	345.11	4.29	-44.69
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017860307	0	34	-1.0	-46.13	310.43	4.95	-41.18
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CN=C21	REAL300017860308	0	42	-1.0	-49.50	344.84	1.04	-48.46
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860309	0	39	-2.0	-95.44	324.69	5.12	-90.32
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017860310	0	36	-2.0	-100.59	318.88	4.69	-95.90
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017860311	0	43	-2.0	-93.14	359.60	2.82	-90.32
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860312	0	44	-2.0	-100.94	365.41	5.30	-95.64
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860313	0	43	-2.0	-101.81	356.24	4.78	-97.03
COC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1CC(=O)[O-]	REAL300017860314	0	43	-2.0	-109.23	354.33	4.35	-104.88
CC1=CC(C)=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1C(=O)[O-]	REAL300017860315	0	42	-2.0	-100.93	335.87	5.63	-95.30
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860316	0	40	-2.0	-102.65	328.29	3.12	-99.53
COC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017860317	0	44	-2.0	-102.99	362.24	4.04	-98.95
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017860318	0	47	-2.0	-93.30	378.50	5.22	-88.08
CCOC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1C(=O)[O-]	REAL300017860319	0	43	-2.0	-107.56	351.78	5.18	-102.38
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017860320	0	33	-2.0	-101.50	294.24	3.30	-98.20
CC1=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C(C(=O)[O-])O1	REAL300017860321	0	36	-2.0	-98.83	307.71	3.43	-95.40
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017860322	0	42	-2.0	-108.19	345.98	4.00	-104.19
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017860323	0	46	-2.0	-97.81	382.83	5.48	-92.33
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017860324	0	40	-2.0	-95.95	349.73	5.03	-90.92
CC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017860325	0	43	-2.0	-96.15	354.25	5.22	-90.93
CC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017860326	0	49	-2.0	-96.49	396.70	6.15	-90.34
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017860327	0	36	-2.0	-94.34	331.74	5.08	-89.26
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017860328	0	36	-2.0	-91.29	332.68	5.34	-85.95
CC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017860329	0	42	-2.0	-106.03	338.90	5.74	-100.29
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860330	0	39	-2.0	-96.21	321.00	5.20	-91.01
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017860331	0	36	-2.0	-98.33	325.28	4.82	-93.51
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017860332	0	36	-2.0	-97.80	310.39	4.28	-93.52
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017860333	0	36	-2.0	-93.27	317.86	4.93	-88.34
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017860334	0	36	-2.0	-98.18	307.65	4.27	-93.91
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860335	0	39	-2.0	-96.10	333.74	5.47	-90.63
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017860336	0	36	-2.0	-96.91	324.77	4.76	-92.15
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017860337	0	36	-2.0	-94.10	322.42	4.67	-89.43
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1F	REAL300017860338	0	39	-2.0	-95.68	331.36	5.07	-90.61
CCOC(=O)C1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC=C1F	REAL300017860339	0	43	-1.0	-50.00	355.87	5.28	-44.72
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017860340	0	42	-1.0	-52.71	337.44	4.28	-48.43
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017860341	0	34	-1.0	-46.45	295.54	4.39	-42.06
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860342	0	53	-1.0	-57.08	407.66	6.66	-50.42
CC(C)(CCC(=O)[O-])NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017860343	0	37	-1.0	-50.80	326.83	5.42	-45.38
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C=C1Cl	REAL300017860344	0	35	-1.0	-48.41	310.24	4.77	-43.64
CC(=O)NC1=CC(F)=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1Cl	REAL300017860345	0	41	-1.0	-52.47	352.75	3.39	-49.08
CC1CC2=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC=C2O1	REAL300017860346	0	42	-1.0	-48.08	331.64	4.28	-43.80
COC1=CC(Cl)=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1Cl	REAL300017860347	0	38	-1.0	-46.69	334.98	4.23	-42.46
CCC1=CC=CC(CC)=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860348	0	46	-1.0	-45.90	333.72	6.97	-38.93
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860349	0	46	-1.0	-53.93	364.66	2.65	-51.28
COC(=O)C1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CS1	REAL300017860350	0	37	-1.0	-51.13	321.40	3.38	-47.75
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860351	0	43	-1.0	-50.72	358.69	6.23	-44.49
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017860352	0	45	-1.0	-48.96	381.57	7.06	-41.90
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017860353	0	40	-1.0	-50.15	343.54	4.80	-45.35
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017860354	0	40	-1.0	-59.09	360.15	5.50	-53.59
COC(=O)C1=CC=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1C	REAL300017860355	0	43	-1.0	-50.70	340.74	5.05	-45.65
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017860356	0	36	-1.0	-46.62	325.08	4.95	-41.67
COC1=C(F)C=C(Br)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860357	0	38	-1.0	-45.68	331.53	4.35	-41.33
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860358	0	46	-1.0	-48.85	353.63	4.11	-44.74
CCOC(=O)N1CCC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])CC1	REAL300017860359	0	48	-1.0	-52.01	369.96	3.80	-48.21
CC1=NC(C2=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C2)=CO1	REAL300017860360	0	43	-1.0	-52.34	351.19	2.71	-49.63
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017860361	0	33	-1.0	-45.29	303.01	2.80	-42.49
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017860362	0	37	-1.0	-48.96	306.01	4.35	-44.61
CC(C)(CCC(=O)[O-])[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017860362	1	36	-2.0	-108.10	308.97	4.33	-103.77
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017860363	0	37	-1.0	-48.40	300.68	2.33	-46.07
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CN=C2CCCN12	REAL300017860364	0	38	-1.0	-51.91	302.46	2.94	-48.97
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017860365	0	42	-1.0	-48.36	329.54	4.38	-43.98
COC1=CC=C(Cl)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860366	0	38	-1.0	-48.45	318.62	3.62	-44.83
COC(=O)C1=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C2=CC=CC=C2S1	REAL300017860367	0	43	-1.0	-51.56	354.30	6.59	-44.97
COC(=O)CC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1	REAL300017860368	0	43	-1.0	-51.93	352.52	5.11	-46.82
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017860369	0	41	-1.0	-47.93	321.97	5.65	-42.28
CC1=CC=C(N2C=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=N2)C=C1	REAL300017860370	0	44	-1.0	-50.29	356.34	5.41	-44.88
CC(C)(CCC(=O)[O-])NS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017860371	0	52	-1.0	-56.03	412.94	5.83	-50.20
CC(C)(CCC(=O)[O-])NS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017860372	0	52	-1.0	-55.13	414.29	5.89	-49.24
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017860373	0	49	-1.0	-51.44	399.69	5.12	-46.32
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])S1	REAL300017860374	0	36	-1.0	-48.41	313.37	3.98	-44.43
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C21	REAL300017860375	0	45	-1.0	-58.12	354.38	4.69	-53.43
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017860376	0	34	-1.0	-48.54	307.25	4.90	-43.64
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017860377	0	34	-1.0	-45.50	310.30	4.73	-40.77
COC1=CC(C)=CC(C)=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860378	0	44	-1.0	-49.91	337.75	5.60	-44.31
CC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC=C1C#N	REAL300017860379	0	38	-1.0	-47.73	314.64	4.56	-43.17
COC(=O)C1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1F	REAL300017860380	0	40	-1.0	-50.07	333.49	4.34	-45.73
COC1=CC=C(Cl)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860381	0	38	-1.0	-48.34	322.33	3.95	-44.39
COC1=CC=C(C)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860382	0	41	-1.0	-48.41	321.71	3.90	-44.51
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C(Br)=C1	REAL300017860383	0	35	-1.0	-47.54	315.17	4.57	-42.97
COC1=CC(C)=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1Cl	REAL300017860384	0	41	-1.0	-47.25	337.18	4.39	-42.86
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])S1	REAL300017860385	0	40	-1.0	-45.99	351.49	4.42	-41.57
CC(=O)NC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1F	REAL300017860386	0	41	-1.0	-50.87	334.84	2.67	-48.20
COC1=CC(Cl)=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1OC	REAL300017860387	0	42	-1.0	-48.29	348.16	3.58	-44.71
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017860388	0	38	-1.0	-48.81	319.65	3.29	-45.52
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017860389	0	37	-1.0	-46.16	319.83	4.72	-41.44
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1C	REAL300017860390	0	45	-1.0	-52.89	366.21	0.61	-52.28
CCOC(=O)C1=CC2=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC=C2S1	REAL300017860391	0	46	-1.0	-49.68	389.34	6.72	-42.96
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC(CC#N)=C1	REAL300017860392	0	38	-1.0	-53.36	318.07	4.92	-48.44
COC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(Br)=C1	REAL300017860393	0	38	-1.0	-48.32	322.43	3.84	-44.48
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL300017860394	0	39	-1.0	-57.01	332.34	-0.74	-57.75
CC1=CC2=C(C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-])OCO2	REAL300017860395	0	40	-1.0	-47.66	317.13	3.16	-44.50
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860396	0	40	-1.0	-52.11	327.37	4.99	-47.12
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017860397	0	34	-1.0	-46.19	306.30	4.88	-41.31
CC1=CC(F)=CC(C)=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860398	0	40	-1.0	-44.94	309.05	5.30	-39.64
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017860399	0	34	-1.0	-45.94	309.21	5.01	-40.93
COC1=CC2=C(C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-])OCC(=O)N2	REAL300017860400	0	44	-1.0	-51.29	355.93	0.75	-50.54
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)S1	REAL300017860401	0	32	-1.0	-47.16	286.62	3.15	-44.01
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017860402	0	35	-1.0	-52.97	301.82	2.11	-50.86
COC1=CN=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860403	0	37	-1.0	-47.98	298.99	1.14	-46.84
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017860404	0	34	-1.0	-49.91	303.22	4.41	-45.50
COC(=O)C1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1OC	REAL300017860405	0	44	-1.0	-50.86	356.78	4.39	-46.47
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1	REAL300017860406	0	38	-1.0	-52.27	325.90	0.96	-51.31
CCOC1=CC=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860407	0	41	-1.0	-49.22	327.19	3.97	-45.25
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL300017860408	0	45	-1.0	-51.79	354.85	5.03	-46.76
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1	REAL300017860409	0	38	-1.0	-48.54	332.06	4.84	-43.70
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017860410	0	36	-2.0	-92.81	330.04	5.24	-87.57
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860411	0	40	-2.0	-101.29	333.93	3.99	-97.30
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017860412	0	37	-2.0	-102.72	311.94	2.28	-100.44
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017860413	0	40	-2.0	-97.59	334.60	5.53	-92.06
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017860414	0	36	-2.0	-95.06	320.87	5.06	-90.00
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017860415	0	42	-2.0	-95.26	347.60	5.81	-89.45
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017860416	0	36	-2.0	-95.29	311.23	4.38	-90.91
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017860417	0	39	-2.0	-95.63	326.20	5.00	-90.63
COC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1C(=O)[O-]	REAL300017860418	0	40	-2.0	-109.51	330.43	4.30	-105.21
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017860419	0	40	-2.0	-95.93	334.19	4.52	-91.41
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017860420	0	40	-2.0	-97.67	339.93	4.55	-93.12
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017860421	0	36	-2.0	-93.73	311.06	4.44	-89.29
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017860422	0	36	-2.0	-94.89	315.62	4.63	-90.26
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860423	0	39	-2.0	-108.25	330.76	5.02	-103.23
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017860424	0	44	-2.0	-95.87	367.57	5.64	-90.23
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017860425	0	36	-2.0	-90.42	317.50	4.43	-85.99
CC(C)(CCC(=O)[O-])[N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017860425	1	35	-3.0	-164.28	319.43	4.63	-159.65
CC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017860426	0	42	-2.0	-103.40	340.56	5.42	-97.98
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017860427	0	38	-2.0	-94.23	332.18	4.89	-89.34
COC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017860428	0	40	-2.0	-98.76	344.46	4.92	-93.84
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017860429	0	36	-2.0	-94.18	319.36	4.73	-89.45
CC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017860430	0	39	-2.0	-102.85	327.96	4.88	-97.97
CC1=CC(F)=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1C(=O)[O-]	REAL300017860431	0	39	-2.0	-95.01	327.51	4.99	-90.02
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1Cl	REAL300017860432	0	39	-2.0	-95.95	336.59	5.50	-90.45
CC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017860433	0	39	-2.0	-99.82	334.34	5.19	-94.63
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860434	0	39	-2.0	-96.49	331.18	5.45	-91.04
COC1=CC(Cl)=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1C(=O)[O-]	REAL300017860435	0	40	-2.0	-100.67	345.17	5.00	-95.67
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017860436	0	40	-2.0	-94.61	350.15	4.60	-90.01
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017860437	0	38	-2.0	-94.20	321.67	5.70	-88.50
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017860438	0	33	-2.0	-95.86	294.77	3.29	-92.57
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017860439	0	39	-2.0	-99.78	326.46	5.09	-94.69
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017860440	0	38	-2.0	-107.67	329.98	5.31	-102.36
CC1=CC(C)=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(C)=C1CC(=O)[O-]	REAL300017860441	0	48	-2.0	-100.61	366.11	7.10	-93.51
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017860442	0	38	-2.0	-111.99	329.09	6.18	-105.81
CC(C)(C)C1=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C(C(=O)[O-])S1	REAL300017860443	0	45	-2.0	-107.02	354.98	6.12	-100.90
CC1=C(Cl)C=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1C(=O)[O-]	REAL300017860444	0	39	-2.0	-96.45	337.14	5.29	-91.16
CC1=C(F)C=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1C(=O)[O-]	REAL300017860445	0	39	-2.0	-95.89	328.42	4.90	-90.99
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017860446	0	42	-2.0	-106.51	344.61	6.35	-100.16
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC(Cl)=C1C#N	REAL300017860447	0	35	-1.0	-54.19	309.98	4.49	-49.70
CC1=CC=C(C#N)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860448	0	38	-1.0	-49.04	313.04	4.99	-44.05
COC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1C(=O)N(C)C	REAL300017860449	0	48	-1.0	-52.58	373.09	3.84	-48.74
CC1CC2=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC(Cl)=C2O1	REAL300017860450	0	42	-1.0	-47.30	349.30	4.77	-42.53
CC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017860451	0	39	-1.0	-47.36	318.71	4.86	-42.50
CC1=CC=C(Br)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860452	0	37	-1.0	-48.03	314.29	5.20	-42.83
COC(=O)C1=COC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860453	0	37	-1.0	-50.87	316.15	2.67	-48.20
COC(=O)C1=COC(S(=O)(=O)[N-]C(C)(C)CCC(=O)[O-])=C1	REAL300017860453	1	36	-2.0	-103.87	319.09	2.67	-101.20
COC1=CC=CC=C1N1C=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=N1	REAL300017860454	0	45	-1.0	-53.02	362.09	4.31	-48.71
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017860455	0	36	-1.0	-48.18	307.42	3.05	-45.13
CC(=O)N(C)C1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1	REAL300017860456	0	44	-1.0	-53.18	352.17	4.27	-48.91
COC1=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])SC=C1	REAL300017860457	0	35	-1.0	-50.45	294.49	2.46	-47.99
CC(=O)NC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC=C1C	REAL300017860458	0	44	-1.0	-57.38	348.72	3.45	-53.93
CC(C)(CCC(=O)[O-])NS(=O)(=O)CCCC(F)(F)F	REAL300017860459	0	36	-1.0	-50.79	300.68	3.44	-47.35
CC(C)(CCC(=O)[O-])NS(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017860460	0	39	-1.0	-55.95	323.00	3.87	-52.08
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017860461	0	40	-1.0	-53.65	321.74	1.39	-52.26
CN1CCCC2=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C21	REAL300017860462	0	46	-1.0	-48.32	349.84	4.22	-44.10
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017860463	0	36	-1.0	-47.58	309.15	2.90	-44.68
CC1=CC=C(Cl)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860464	0	37	-1.0	-48.26	310.91	5.04	-43.22
COC1=CC=CC(OC)=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860465	0	42	-1.0	-53.21	329.32	4.12	-49.09
CC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CN=C1Cl	REAL300017860466	0	36	-1.0	-47.15	306.59	2.94	-44.21
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017860467	0	40	-1.0	-51.61	326.05	2.68	-48.93
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017860468	0	33	-1.0	-49.39	295.34	3.48	-45.91
CC(C)(C)C1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])S1	REAL300017860469	0	43	-1.0	-47.35	347.96	5.35	-42.00
CC1=CC=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1C#N	REAL300017860470	0	38	-1.0	-54.15	313.64	4.58	-49.57
COC1=CC(OC)=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860471	0	42	-1.0	-49.29	334.53	2.27	-47.02
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(C#N)=CC=C1Cl	REAL300017860472	0	35	-1.0	-48.66	309.94	4.72	-43.94
CN1C=NC2=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC=C21	REAL300017860473	0	40	-1.0	-53.43	323.05	5.03	-48.40
CC1=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C2=NC=CC=C2C=C1	REAL300017860474	0	42	-1.0	-53.40	328.38	5.64	-47.76
CCC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1CC	REAL300017860475	0	46	-1.0	-47.28	351.22	6.21	-41.07
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860476	0	42	-1.0	-45.96	331.08	6.04	-39.92
CC1=CC=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1Cl	REAL300017860477	0	37	-1.0	-48.77	308.29	4.95	-43.82
COC(=O)C1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C(C)O1	REAL300017860478	0	40	-1.0	-48.37	334.02	3.28	-45.09
CC1=C(C)SC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860479	0	37	-1.0	-47.02	307.13	4.00	-43.02
CC1=CC=CC(F)=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860480	0	37	-1.0	-48.82	294.47	4.73	-44.09
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CN=C1N	REAL300017860481	0	35	-1.0	-45.79	298.10	1.52	-44.27
CCC1=NC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])S1	REAL300017860482	0	36	-1.0	-47.35	305.01	2.34	-45.01
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017860483	0	40	-1.0	-54.52	324.23	5.16	-49.36
COC(=O)C1=NSC=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860484	0	36	-1.0	-52.61	308.49	2.60	-50.01
COC(=O)C1=C(S(=O)(=O)[N-]C(C)(C)CCC(=O)[O-])SC=N1	REAL300017860485	0	35	-2.0	-109.39	319.39	1.69	-107.70
COC(=O)C1=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])SC=N1	REAL300017860485	1	36	-1.0	-52.79	310.47	2.12	-50.67
CC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC(C)=C1F	REAL300017860486	0	40	-1.0	-45.98	321.78	4.97	-41.01
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017860487	0	42	-1.0	-55.41	333.76	2.10	-53.31
CC(C)(CCC(=O)[O-])NS(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017860488	0	45	-1.0	-47.97	339.50	2.27	-45.70
COC(=O)C1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CN1C	REAL300017860489	0	41	-1.0	-52.21	335.45	3.76	-48.45
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017860490	0	33	-1.0	-45.83	286.16	2.36	-43.47
CC1=CC=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1F	REAL300017860491	0	37	-1.0	-50.07	302.98	4.52	-45.55
CC(C)C(=O)C1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1	REAL300017860492	0	45	-1.0	-50.16	358.00	5.51	-44.65
CC(C)(CCC(=O)[O-])NS(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017860493	0	37	-1.0	-49.27	321.16	5.04	-44.23
CC(C)(CCC(=O)[O-])NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017860494	0	37	-1.0	-49.17	321.71	5.06	-44.11
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017860495	0	34	-1.0	-49.80	293.01	4.52	-45.28
CC(C)(CCC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017860495	1	33	-2.0	-108.55	295.26	4.73	-103.82
CC1=CC(F)=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860496	0	37	-1.0	-46.40	303.24	4.40	-42.00
COC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CN=C1Cl	REAL300017860497	0	37	-1.0	-47.28	316.80	1.69	-45.59
CC(C)(CCC(=O)[O-])NS(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL300017860498	0	38	-1.0	-51.77	325.28	4.92	-46.85
COC(=O)C1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=N1	REAL300017860499	0	39	-1.0	-48.50	326.16	2.40	-46.10
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017860500	0	33	-1.0	-48.49	291.40	3.02	-45.47
CC(C)(CCC(=O)[O-])[N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017860500	1	32	-2.0	-101.84	298.19	3.37	-98.47
COCC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1	REAL300017860501	0	41	-1.0	-48.07	330.48	3.40	-44.67
COC1=CC(C#N)=CC=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860502	0	39	-1.0	-49.32	326.01	3.93	-45.39
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860503	0	40	-1.0	-48.60	346.89	4.82	-43.78
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017860504	0	37	-1.0	-48.91	321.17	1.88	-47.03
CCOC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=N1	REAL300017860505	0	40	-1.0	-46.95	323.59	1.18	-45.77
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300017860506	0	43	-1.0	-58.77	360.60	1.86	-56.91
CC(=O)NC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC=C1F	REAL300017860507	0	41	-1.0	-53.88	335.18	2.66	-51.22
CC(=O)N1CCCC2=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C21	REAL300017860508	0	48	-1.0	-59.07	364.00	5.05	-54.02
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017860509	0	37	-1.0	-50.64	303.61	2.40	-48.24
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860510	0	40	-1.0	-45.83	331.36	5.63	-40.20
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860511	0	44	-1.0	-56.29	366.29	0.95	-55.34
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C2CC1	REAL300017860512	0	51	-1.0	-54.36	388.98	5.73	-48.63
COC(=O)C1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1C(F)(F)F	REAL300017860513	0	43	-1.0	-49.94	359.61	5.14	-44.80
CC(C)C1=CC=C(Cl)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860514	0	43	-1.0	-47.53	349.36	6.25	-41.28
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017860515	0	37	-1.0	-47.84	312.82	5.13	-42.71
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017860516	0	37	-1.0	-47.69	317.81	5.84	-41.85
COCCNC(=O)C1=CC=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860517	0	48	-1.0	-56.70	387.40	1.95	-54.75
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860518	0	47	-1.0	-52.12	382.13	5.02	-47.10
CCOC(=O)C1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC=C1C	REAL300017860519	0	46	-1.0	-48.93	365.60	5.72	-43.21
CCOC(=O)CC1=CC=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860520	0	46	-1.0	-51.98	374.26	6.02	-45.96
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1OC	REAL300017860521	0	45	-1.0	-52.58	371.34	3.51	-49.07
CCOC(=O)C1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C(F)C=C1C	REAL300017860522	0	46	-1.0	-47.99	374.93	5.98	-42.01
CC(C)(CCC(=O)[O-])NS(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017860523	0	40	-1.0	-51.09	337.93	5.84	-45.25
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860524	0	43	-1.0	-50.25	359.40	5.39	-44.86
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017860525	0	44	-1.0	-49.42	350.05	7.16	-42.26
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1	REAL300017860526	0	48	-1.0	-51.99	394.55	1.46	-50.53
CC(C)(CCC(=O)[O-])NS(=O)(=O)CC1=CC=CC=C1Br	REAL300017860527	0	37	-1.0	-49.47	316.05	5.05	-44.42
CCOC(=O)C(=O)C1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CN1C	REAL300017860528	0	46	-1.0	-50.69	376.29	4.87	-45.82
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017860529	0	38	-1.0	-50.10	322.50	4.44	-45.66
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017860530	0	37	-1.0	-48.10	307.59	4.53	-43.57
CC1=NC(Cl)=CC=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860531	0	36	-1.0	-46.37	303.85	3.10	-43.27
CC1=NC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C(Br)N1C	REAL300017860532	0	37	-1.0	-51.25	318.61	3.55	-47.70
CC1=NC(S(=O)(=O)[N-]C(C)(C)CCC(=O)[O-])=C(Br)N1C	REAL300017860532	1	36	-2.0	-112.92	320.68	3.42	-109.50
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017860533	0	35	-1.0	-47.40	297.95	2.41	-44.99
COC(=O)C(C)(C)CS(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860534	0	42	-1.0	-49.42	324.73	3.74	-45.68
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860535	0	47	-1.0	-57.24	367.78	4.59	-52.65
COC(=O)C1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(F)=C1	REAL300017860536	0	40	-1.0	-50.42	337.42	4.54	-45.88
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860537	0	45	-1.0	-52.86	376.63	3.02	-49.84
CC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1C(=O)OC(C)C	REAL300017860538	0	49	-1.0	-49.20	387.46	6.47	-42.73
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1	REAL300017860539	0	46	-1.0	-54.22	379.23	2.88	-51.34
COC(=O)C1(CS(=O)(=O)NC(C)(C)CCC(=O)[O-])CCCC1	REAL300017860540	0	46	-1.0	-51.75	343.18	5.48	-46.27
COCC1=CC(Cl)=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860541	0	41	-1.0	-46.84	347.37	3.88	-42.96
CC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC=C1C(F)(F)F	REAL300017860542	0	40	-1.0	-46.12	328.61	5.15	-40.97
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017860543	0	45	-1.0	-47.17	381.77	7.07	-40.10
COC(=O)CC1=CC=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860544	0	43	-1.0	-52.43	352.78	5.19	-47.24
CC(C)(CCC(=O)[O-])NS(=O)(=O)CC12CCC(CC1)C2	REAL300017860545	0	44	-1.0	-50.23	320.43	5.30	-44.93
CC(C)(CCC(=O)[O-])NS(=O)(=O)CCC1=CC=CC=C1Br	REAL300017860546	0	40	-1.0	-49.23	338.08	5.83	-43.40
COC(=O)C1(CS(=O)(=O)NC(C)(C)CCC(=O)[O-])CCC1	REAL300017860547	0	43	-1.0	-52.16	335.03	4.22	-47.94
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017860548	0	34	-1.0	-46.12	307.54	3.90	-42.22
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860549	0	47	-1.0	-50.41	385.40	4.03	-46.38
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860550	0	50	-1.0	-50.16	407.26	4.95	-45.21
COC(=O)C1(CS(=O)(=O)NC(C)(C)CCC(=O)[O-])CCCCC1	REAL300017860551	0	49	-1.0	-48.51	357.21	5.91	-42.60
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860552	0	42	-1.0	-51.75	343.77	4.66	-47.09
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(C)(C)CCC(=O)[O-])=N1	REAL300017860553	0	35	-2.0	-116.92	307.55	2.80	-114.12
CN1C=C([N+](=O)[O-])C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=N1	REAL300017860553	1	36	-1.0	-62.33	305.22	2.95	-59.38
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CNC2=CC=CC=C12	REAL300017860554	0	38	-1.0	-51.64	311.06	3.66	-47.98
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C2	REAL300017860555	0	47	-1.0	-50.83	375.31	7.49	-43.34
CC(C)(CCC(=O)[O-])NS(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017860556	0	37	-1.0	-50.20	332.04	5.60	-44.60
CC(C)(CCC(=O)[O-])NS(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017860557	0	37	-1.0	-50.94	322.92	5.19	-45.75
COC1=CC=C(Br)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1F	REAL300017860558	0	38	-1.0	-50.39	325.49	3.92	-46.47
COC1=CC=C(Br)C(S(=O)(=O)[N-]C(C)(C)CCC(=O)[O-])=C1F	REAL300017860558	1	37	-2.0	-110.31	328.16	4.18	-106.13
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860559	0	44	-1.0	-49.68	351.31	6.12	-43.56
CC(C)(CCC(=O)[O-])NS(=O)(=O)CCC(C)(C)C1CC1	REAL300017860560	0	46	-1.0	-50.20	340.17	5.26	-44.94
CC(C)(CCC(=O)[O-])NS(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017860561	0	38	-1.0	-48.89	323.52	5.50	-43.39
CC(C)(CCC(=O)[O-])NS(=O)(=O)CCCC(C)(F)F	REAL300017860562	0	39	-1.0	-51.66	315.17	3.97	-47.69
CC(C)(CCC(=O)[O-])NS(=O)(=O)CCCC1=CC=CC=C1	REAL300017860563	0	43	-1.0	-52.37	342.64	6.11	-46.26
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017860564	0	36	-2.0	-90.92	321.89	4.46	-86.46
CC(C)(CCC(=O)[O-])[N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017860564	1	35	-3.0	-160.80	323.83	4.65	-156.15
CC1=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C(C(N)=O)O1	REAL300017860565	0	38	-1.0	-50.24	315.68	-0.68	-50.92
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1OC	REAL300017860566	0	47	-2.0	-100.39	383.39	4.96	-95.43
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860567	0	40	-2.0	-96.87	333.80	4.05	-92.82
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017860568	0	36	-2.0	-107.17	309.25	4.40	-102.77
CCCC1=CC=CC=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860569	0	43	-1.0	-46.51	328.69	6.25	-40.26
CC(C)(CCC(=O)[O-])NS(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017860570	0	43	-1.0	-51.35	337.45	4.50	-46.85
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CSC=C1C(F)F	REAL300017860571	0	34	-1.0	-47.79	291.03	3.99	-43.80
CC(C)(CCC(=O)[O-])NS(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017860572	0	40	-1.0	-51.68	327.61	5.39	-46.29
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860573	0	50	-1.0	-49.75	392.62	6.40	-43.35
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017860574	0	39	-1.0	-52.71	312.14	4.29	-48.42
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC=C21	REAL300017860575	0	54	-1.0	-54.62	401.21	6.04	-48.58
COC(=O)C1=CN(C)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860576	0	41	-1.0	-53.99	335.72	3.69	-50.30
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1	REAL300017860577	0	48	-1.0	-49.61	370.14	3.74	-45.87
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017860578	0	49	-1.0	-60.28	385.32	6.33	-53.95
CCC(=O)N1CCC2=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C21	REAL300017860579	0	48	-1.0	-60.19	375.45	5.61	-54.58
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017860580	0	41	-1.0	-48.72	324.26	3.23	-45.49
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=NN1C1CCC1	REAL300017860581	0	41	-1.0	-46.82	322.85	3.41	-43.41
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017860582	0	44	-1.0	-46.50	339.83	4.18	-42.32
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017860583	0	38	-3.0	-170.73	332.35	4.77	-165.96
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860584	0	40	-2.0	-105.12	334.69	3.34	-101.78
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017860585	0	36	-3.0	-169.49	311.91	2.74	-166.75
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017860585	1	37	-2.0	-99.96	315.46	1.89	-98.07
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017860586	0	35	-2.0	-95.27	300.26	2.93	-92.34
CC1=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(C(=O)[O-])=NN1	REAL300017860587	0	36	-2.0	-111.83	296.55	1.94	-109.89
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860588	0	39	-2.0	-101.99	324.08	5.11	-96.88
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017860589	0	33	-2.0	-93.15	305.95	3.30	-89.85
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017860590	0	40	-1.0	-48.80	341.48	4.70	-44.10
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017860591	0	40	-1.0	-49.79	326.15	0.89	-48.90
CC(C)(CCC(=O)[O-])[N-]S(=O)(=O)C1=C(Br)C=CO1	REAL300017860592	0	30	-2.0	-102.69	280.97	2.61	-100.08
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=C(Br)C=CO1	REAL300017860592	1	31	-1.0	-47.29	277.98	2.58	-44.71
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CN=C2CCCCN12	REAL300017860593	0	41	-1.0	-49.33	318.20	3.64	-45.69
COC1=C(F)C=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1F	REAL300017860594	0	38	-1.0	-46.05	321.29	3.21	-42.84
COC1=CC(F)=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1F	REAL300017860595	0	38	-1.0	-47.84	318.38	3.25	-44.59
CCCCCOC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1C(C)C	REAL300017860596	0	59	-1.0	-47.12	449.09	8.29	-38.83
COC1=CC(C(C)C)=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1C	REAL300017860597	0	50	-1.0	-47.25	378.44	5.82	-41.43
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860598	0	44	-1.0	-48.36	350.46	5.11	-43.25
CC1=CSC(C)=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860599	0	37	-1.0	-46.02	294.12	4.18	-41.84
CC1CC2=CC=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C2O1	REAL300017860600	0	42	-1.0	-51.33	333.31	4.31	-47.02
CC(C)(C)C1=NC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])S1	REAL300017860601	0	42	-1.0	-47.27	343.66	3.39	-43.88
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1	REAL300017860602	0	42	-1.0	-53.00	343.67	5.87	-47.13
COC1=C(F)C=CC(F)=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860603	0	38	-1.0	-49.04	311.84	4.24	-44.80
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-]C(C)(C)CCC(=O)[O-]	REAL300017860603	1	37	-2.0	-105.92	319.19	4.56	-101.36
CC1=C(Br)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C(C)S1	REAL300017860604	0	37	-1.0	-46.55	319.45	5.04	-41.51
CC1=CC(Cl)=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(Br)=C1	REAL300017860605	0	37	-1.0	-47.91	321.17	5.68	-42.23
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C21	REAL300017860606	0	51	-1.0	-58.90	382.92	5.70	-53.20
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017860607	0	40	-1.0	-50.13	329.95	4.37	-45.76
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C21	REAL300017860608	0	48	-1.0	-59.45	374.02	5.29	-54.16
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CSC=C1Cl	REAL300017860609	0	31	-1.0	-47.62	282.75	3.25	-44.37
CN1N=C(Br)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860610	0	34	-1.0	-46.00	296.57	1.73	-44.27
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017860611	0	36	-1.0	-45.85	308.57	2.86	-42.99
CC1=NN2C=CC=NC2=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860612	0	39	-1.0	-56.09	315.71	3.16	-52.93
CC(C)(CCC(=O)[O-])NS(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1	REAL300017860613	0	43	-1.0	-48.48	318.75	4.25	-44.23
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017860614	0	38	-1.0	-50.57	332.26	4.27	-46.30
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC2=NON=C2C=C1	REAL300017860615	0	35	-1.0	-46.18	289.84	2.44	-43.74
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017860616	0	37	-1.0	-49.32	313.25	5.21	-44.11
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017860617	0	38	-1.0	-49.38	332.30	4.26	-45.12
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017860618	0	37	-1.0	-55.69	320.90	3.37	-52.32
CN1N=C(C2CC2)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860619	0	41	-1.0	-47.10	325.92	3.44	-43.66
CC1=CC(C)=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(C)=C1F	REAL300017860620	0	43	-1.0	-46.86	328.44	6.04	-40.82
COC1=CC=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1OC	REAL300017860621	0	42	-1.0	-50.53	332.83	3.64	-46.89
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017860622	0	43	-1.0	-56.49	342.51	0.87	-55.62
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(Br)C(C#N)=C1	REAL300017860623	0	35	-1.0	-48.55	315.18	4.57	-43.98
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=COC2=CC=CC=C12	REAL300017860624	0	37	-1.0	-49.55	306.98	4.11	-45.44
COC1=CC=C(F)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1OC	REAL300017860625	0	42	-1.0	-51.22	332.54	3.89	-47.33
COC(=O)C1=C(Br)OC(S(=O)(=O)[N-]C(C)(C)CCC(=O)[O-])=C1	REAL300017860626	0	36	-2.0	-97.02	337.84	3.31	-93.71
COC(=O)C1=C(Br)OC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860626	1	37	-1.0	-55.55	335.88	3.36	-52.19
CN1C=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(C2CCCC2)=N1	REAL300017860627	0	47	-1.0	-49.62	365.29	4.55	-45.07
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=C(C#N)SC2=CC=CC=C21	REAL300017860628	0	38	-1.0	-49.88	325.12	5.60	-44.28
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1	REAL300017860629	0	40	-2.0	-101.75	346.93	4.78	-96.97
CN1C=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(C2CC2)=N1	REAL300017860630	0	41	-1.0	-50.25	333.84	3.57	-46.68
CC(C)(CCC(=O)[O-])NC(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017860631	0	36	-1.0	-45.93	316.53	7.63	-38.30
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017860632	0	38	-1.0	-49.15	314.66	3.24	-45.91
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017860633	0	38	-1.0	-52.69	332.28	4.31	-48.38
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017860634	0	37	-1.0	-51.49	302.84	2.69	-48.80
CC(C)(CCC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017860634	1	36	-2.0	-111.16	308.64	3.11	-108.05
CN1N=NC2=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=CC=C21	REAL300017860635	0	39	-1.0	-59.21	321.60	2.20	-57.01
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017860636	0	34	-2.0	-90.85	316.15	3.31	-87.54
CC1=CC(C)=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1Br	REAL300017860637	0	40	-1.0	-46.36	331.60	5.78	-40.58
CC(C)(CCC(=O)[O-])NS(=O)(=O)N1CCCC(C)(C)C1	REAL300017860638	0	45	-1.0	-46.60	328.70	4.43	-42.17
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017860639	0	40	-1.0	-53.45	343.80	4.79	-48.66
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017860640	0	37	-1.0	-49.06	310.17	4.11	-44.95
CN1C=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(C2CCC2)=N1	REAL300017860641	0	44	-1.0	-49.71	349.18	4.06	-45.65
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860642	0	52	-1.0	-46.78	389.56	7.68	-39.10
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017860643	0	40	-1.0	-47.99	347.04	5.62	-42.37
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=C(Cl)SC=C1	REAL300017860644	0	31	-1.0	-46.87	282.97	3.32	-43.55
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017860645	0	44	-1.0	-50.23	348.30	4.26	-45.97
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017860646	0	38	-1.0	-47.98	310.83	4.87	-43.11
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017860647	0	45	-1.0	-49.01	375.75	6.59	-42.42
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(C)(C)C(N)=O)C=C1	REAL300017860648	0	47	-1.0	-54.17	365.34	2.06	-52.11
COC1=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C2=NC=CC=C2C=C1	REAL300017860649	0	43	-1.0	-57.86	340.64	4.92	-52.94
CCCC1=CC=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860650	0	43	-1.0	-47.23	339.85	5.88	-41.35
COC(=O)C1=NN(C)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860651	0	40	-1.0	-49.38	331.02	1.96	-47.42
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC=C1C#N	REAL300017860652	0	35	-1.0	-50.81	300.58	4.10	-46.71
CN1N=C2CCCC2=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860653	0	41	-1.0	-48.17	319.34	3.05	-45.12
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017860654	0	38	-1.0	-46.64	331.89	5.01	-41.63
COC(=O)C1=CC2=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C2C=C1	REAL300017860655	0	46	-1.0	-50.09	375.81	6.54	-43.55
CC(C)(C)N1N=CC=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860656	0	43	-1.0	-46.85	322.28	3.36	-43.49
CC(C)(C)N1C=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=N1	REAL300017860657	0	43	-1.0	-49.71	338.89	3.33	-46.38
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CNN=C1C1CCC1	REAL300017860658	0	41	-1.0	-48.97	326.29	2.75	-46.22
CC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CN=C1C(F)(F)F	REAL300017860659	0	39	-1.0	-47.43	326.86	3.54	-43.89
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017860660	0	37	-1.0	-45.35	320.56	4.73	-40.62
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(CF)C=C1	REAL300017860661	0	37	-1.0	-48.08	303.55	4.48	-43.60
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017860662	0	34	-1.0	-48.05	296.94	4.22	-43.83
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017860663	0	34	-1.0	-46.67	305.92	3.83	-42.84
CC(C)(CCC(=O)[O-])NS(=O)(=O)N1CCC(F)(F)CC1	REAL300017860664	0	39	-1.0	-46.76	299.19	3.08	-43.68
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017860665	0	37	-1.0	-45.72	327.42	5.07	-40.65
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017860666	0	37	-1.0	-52.53	296.22	5.24	-47.29
CCCC(=O)C1=CC=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860667	0	45	-1.0	-54.81	360.44	5.79	-49.02
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017860668	0	45	-1.0	-47.57	343.38	6.71	-40.86
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C	REAL300017860669	0	44	-1.0	-53.61	354.88	5.36	-48.25
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017860670	0	40	-1.0	-55.04	338.17	4.69	-50.35
CC(C)(CCC(=O)[O-])NS(=O)(=O)N1CC2=CC=CC=C2C1	REAL300017860671	0	40	-1.0	-46.97	316.13	4.40	-42.57
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F	REAL300017860672	0	39	-1.0	-49.53	335.75	4.22	-45.31
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017860673	0	43	-1.0	-56.91	348.39	3.59	-53.32
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017860674	0	34	-1.0	-49.08	294.89	4.14	-44.94
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC(C2CC2)=C1	REAL300017860675	0	41	-1.0	-47.38	323.73	5.75	-41.63
COC1=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=CS1	REAL300017860676	0	35	-1.0	-48.87	299.52	2.20	-46.67
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017860677	0	37	-1.0	-47.84	307.46	5.40	-42.44
COC(=O)C1=C(C)SC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860678	0	40	-1.0	-47.78	340.22	3.95	-43.83
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017860679	0	41	-1.0	-48.76	331.89	5.99	-42.77
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017860680	0	44	-1.0	-46.73	340.37	4.12	-42.61
CCC(C)N1N=CC=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860681	0	43	-1.0	-46.66	334.55	3.44	-43.22
CNC(=O)NC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1	REAL300017860682	0	43	-1.0	-54.24	345.46	1.19	-53.05
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(S(C)(=O)=O)=CS1	REAL300017860683	0	37	-1.0	-55.84	328.50	0.25	-55.59
CN(C1CCCCCC1)S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860684	0	48	-1.0	-46.30	339.41	4.72	-41.58
COC1=CC(F)=C(F)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860685	0	38	-1.0	-46.87	318.07	3.60	-43.27
CN1C=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(C2CCOCC2)=N1	REAL300017860686	0	48	-1.0	-49.79	374.69	2.79	-47.00
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC(C(C)(F)F)=C1	REAL300017860687	0	40	-1.0	-49.00	329.04	5.28	-43.72
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017860688	0	38	-1.0	-49.31	314.68	3.24	-46.07
CC(C)(CCC(=O)[O-])NS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017860689	0	49	-1.0	-47.74	370.31	6.78	-40.96
COC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])S1	REAL300017860690	0	35	-1.0	-47.55	298.70	2.15	-45.40
CC1=CC(C)=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C2=NC=CC=C12	REAL300017860691	0	45	-1.0	-53.93	345.65	6.22	-47.71
CC(C)(CCC(=O)[O-])NS(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017860692	0	42	-1.0	-48.49	324.74	3.80	-44.69
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CN(CCF)N=C1	REAL300017860693	0	37	-1.0	-49.03	306.96	2.25	-46.78
CCOCC1=CC=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860694	0	44	-1.0	-48.87	352.75	4.45	-44.42
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017860695	0	36	-2.0	-108.78	313.72	4.38	-104.40
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1	REAL300017860696	0	36	-2.0	-96.97	314.81	4.31	-92.66
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860697	0	44	-1.0	-48.45	354.27	4.81	-43.64
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017860698	0	47	-1.0	-48.13	360.67	4.50	-43.63
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017860699	0	45	-1.0	-48.28	365.22	6.58	-41.70
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1CF	REAL300017860700	0	37	-1.0	-48.94	295.23	4.72	-44.22
CC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC(C)=C1Br	REAL300017860701	0	40	-1.0	-45.86	332.45	5.38	-40.48
CCN1N=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1Cl	REAL300017860702	0	37	-1.0	-46.92	319.22	2.60	-44.32
CC(C)(CCC(=O)[O-])NS(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017860703	0	38	-1.0	-48.85	327.53	5.59	-43.26
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C2	REAL300017860704	0	40	-1.0	-48.19	360.13	4.86	-43.33
CC(C)(CCC(=O)[O-])[N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017860705	0	33	-2.0	-103.03	309.02	4.84	-98.19
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017860706	0	36	-1.0	-49.67	318.13	3.09	-46.58
CC(C)(CCC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017860706	1	35	-2.0	-99.43	320.22	3.20	-96.23
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017860707	0	39	-1.0	-54.67	331.37	4.84	-49.83
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017860708	0	39	-1.0	-53.92	328.73	4.70	-49.22
CC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C2=CC=CC=C12	REAL300017860709	0	43	-1.0	-49.99	334.69	6.59	-43.40
COC1=CC=C(Br)C(F)=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860710	0	38	-1.0	-50.18	327.61	4.41	-45.77
COC1=CC=C(Br)C(F)=C1S(=O)(=O)[N-]C(C)(C)CCC(=O)[O-]	REAL300017860710	1	37	-2.0	-111.34	331.04	4.91	-106.43
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017860711	0	41	-1.0	-50.35	332.58	4.04	-46.31
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC=C21	REAL300017860712	0	48	-1.0	-49.74	379.20	5.18	-44.56
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017860713	0	34	-1.0	-48.29	304.63	4.36	-43.93
CC(C)(CCC(=O)[O-])[N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017860713	1	33	-2.0	-99.70	306.74	4.54	-95.16
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])O1	REAL300017860714	0	40	-1.0	-63.26	340.88	0.28	-62.98
CN1C=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300017860715	0	44	-1.0	-52.34	353.05	5.23	-47.11
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017860716	0	40	-1.0	-49.97	347.57	1.59	-48.38
CC(C)(CCC(=O)[O-])NS(=O)(=O)C=CC1=CC=C(F)C=C1	REAL300017860717	0	38	-1.0	-56.12	316.30	5.13	-50.99
CC(C)(CCC(=O)[O-])NS(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017860718	0	38	-1.0	-55.48	331.19	5.67	-49.81
CC(C)(CCC(=O)[O-])NS(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017860719	0	38	-1.0	-55.59	331.18	5.68	-49.91
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C2CC2)S1	REAL300017860720	0	38	-1.0	-47.58	318.84	5.05	-42.53
COC(=O)C1CCCCN1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860721	0	45	-1.0	-50.73	340.15	4.94	-45.79
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C	REAL300017860722	0	56	-1.0	-47.24	404.14	7.83	-39.41
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1	REAL300017860723	0	37	-1.0	-53.30	320.81	4.47	-48.83
COC1=CC=C(C=C(C)S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1	REAL300017860724	0	45	-1.0	-48.82	354.67	4.88	-43.94
COC(=O)C=CC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1	REAL300017860725	0	44	-1.0	-50.56	361.37	5.57	-44.99
CCOC(=O)C1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=NN1	REAL300017860726	0	40	-1.0	-48.71	336.21	1.73	-46.98
CCOC(=O)C1=N[N-]C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860726	1	39	-2.0	-91.17	332.60	1.58	-89.59
CCOC(=O)C1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=N[N-]1	REAL300017860726	1	39	-2.0	-91.17	332.78	1.59	-89.58
COC1=CSC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1OC	REAL300017860727	0	39	-1.0	-48.86	327.45	1.64	-47.22
CC(C)(CCC(=O)[O-])NC(=O)N1C[C@H]2CC[C@@](C)(C1)C2(C)C	REAL300017860728	0	51	-1.0	-45.38	350.20	8.42	-36.96
CC(C)(CCC(=O)[O-])NS(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL300017860729	0	46	-1.0	-46.33	330.63	4.42	-41.91
CN(CCC1=CC=CC=C1)S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860730	0	45	-1.0	-47.81	353.70	6.03	-41.78
CC(C)(CCC(=O)[O-])NC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1	REAL300017860731	0	45	-1.0	-47.05	359.64	10.63	-36.42
CC(C)(CCC(=O)[O-])NC(=O)N1CCC(CC2=CC=CC=C2)CC1	REAL300017860732	0	51	-1.0	-46.00	379.58	10.01	-35.99
CC(C)(C)OC(=O)N1CCN(C(=O)NC(C)(C)CCC(=O)[O-])CC1	REAL300017860733	0	52	-1.0	-47.09	384.18	6.56	-40.53
COC(=O)C1CCN(C(=O)NC(C)(C)CCC(=O)[O-])CC1	REAL300017860734	0	44	-1.0	-49.33	336.02	6.44	-42.89
CN(C(=O)NC(C)(C)CCC(=O)[O-])C1CCS(=O)(=O)C1	REAL300017860735	0	41	-1.0	-53.65	321.03	2.49	-51.16
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860736	0	53	-1.0	-49.28	398.08	7.10	-42.18
COC(=O)C1CN(C(=O)NC(C)(C)CCC(=O)[O-])CCO1	REAL300017860737	0	42	-1.0	-47.97	328.22	4.86	-43.11
COC1=C(Br)C=CC(F)=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860738	0	38	-1.0	-48.15	323.92	4.76	-43.39
COC1=C(Br)C=CC(F)=C1S(=O)(=O)[N-]C(C)(C)CCC(=O)[O-]	REAL300017860738	1	37	-2.0	-105.24	333.34	5.14	-100.10
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017860739	0	38	-1.0	-49.68	325.62	4.56	-45.12
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017860740	0	38	-1.0	-50.28	320.14	3.32	-46.96
CN1N=C2C=CC=CC2=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860741	0	40	-1.0	-48.49	317.93	3.45	-45.04
CC(=O)OC1CCN(C(=O)NC(C)(C)CCC(=O)[O-])CC1	REAL300017860742	0	44	-1.0	-48.23	337.17	6.69	-41.54
CN1C=CC2=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC=C21	REAL300017860743	0	41	-1.0	-50.43	329.15	5.43	-45.00
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017860744	0	37	-1.0	-51.72	305.93	5.31	-46.41
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017860745	0	43	-1.0	-48.50	354.43	4.15	-44.35
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017860746	0	31	-1.0	-44.09	299.24	3.72	-40.37
CC(C)(CCC(=O)[O-])[N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017860746	1	30	-2.0	-94.20	304.29	4.03	-90.17
CN1N=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1Cl	REAL300017860747	0	34	-1.0	-47.09	297.36	1.72	-45.37
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860748	0	47	-1.0	-49.44	367.91	5.98	-43.46
CC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC2=C1N(C)C(=O)C2(C)C	REAL300017860749	0	51	-1.0	-49.51	392.59	5.56	-43.95
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017860750	0	37	-1.0	-47.69	329.06	5.30	-42.39
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017860751	0	39	-1.0	-50.40	328.36	4.36	-46.04
COC(=O)[C@@H]1CCCN1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860752	0	42	-1.0	-52.66	328.45	3.71	-48.95
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017860753	0	45	-1.0	-50.18	364.67	6.56	-43.62
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1C(C)(F)F	REAL300017860754	0	40	-1.0	-53.16	313.48	5.79	-47.37
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017860755	0	39	-1.0	-52.06	329.49	2.25	-49.81
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017860756	0	35	-1.0	-50.80	318.55	2.60	-48.20
CC(=O)OC1CCCN(C(=O)NC(C)(C)CCC(=O)[O-])C1	REAL300017860757	0	44	-1.0	-52.11	337.16	6.66	-45.45
COCN1N=CC=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860758	0	38	-1.0	-49.04	308.68	-0.25	-49.29
CC1=CC(Cl)=NC=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860759	0	36	-1.0	-45.60	303.64	3.04	-42.56
C=C(C)COC1=CC=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860760	0	45	-1.0	-49.71	359.51	5.37	-44.34
CCN1C=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(C2CC2)=N1	REAL300017860761	0	44	-1.0	-50.04	355.37	4.43	-45.61
CC1=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C2=NSN=C2C=C1	REAL300017860762	0	38	-1.0	-51.93	313.26	3.13	-48.80
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017860763	0	40	-1.0	-47.26	337.78	6.41	-40.85
CC(=O)OC1CCN(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C1	REAL300017860764	0	42	-1.0	-49.58	333.93	3.15	-46.43
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017860765	0	44	-1.0	-47.06	366.32	7.59	-39.47
CCC1=CC(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=CC=C1Br	REAL300017860766	0	40	-1.0	-45.78	333.21	5.52	-40.26
CC1=NN(C2CCCC2)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860767	0	47	-1.0	-46.78	362.80	4.91	-41.87
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(Cl)=CS1	REAL300017860768	0	31	-1.0	-46.15	283.76	3.21	-42.94
COCCC1=CC=C(OC)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860769	0	48	-1.0	-50.01	382.17	3.94	-46.07
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017860770	0	40	-1.0	-49.09	335.19	6.65	-42.44
CN1N=C2CCOCC2=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860771	0	42	-1.0	-47.58	324.96	1.70	-45.88
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1C1CC1	REAL300017860772	0	41	-1.0	-48.26	319.57	6.03	-42.23
CC(C)(CCC(=O)[O-])NS(=O)(=O)N1CCC(C)(C)CC1	REAL300017860773	0	45	-1.0	-45.92	321.99	3.83	-42.09
CC(=O)OCC1CCN(S(=O)(=O)NC(C)(C)CCC(=O)[O-])CC1	REAL300017860774	0	48	-1.0	-51.18	370.02	4.89	-46.29
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860775	0	48	-1.0	-53.92	378.53	4.22	-49.70
CC(C)(CCC(=O)[O-])NS(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017860776	0	44	-1.0	-48.22	330.87	1.59	-46.63
COC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(C)=N1	REAL300017860777	0	40	-1.0	-46.69	319.16	1.16	-45.53
COC1=NC=C(C)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860778	0	40	-1.0	-49.78	324.50	1.53	-48.25
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017860779	0	49	-1.0	-48.31	377.94	4.11	-44.20
COC1=NC=C(Cl)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860780	0	37	-1.0	-47.12	319.81	1.39	-45.73
COC1=NC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1C	REAL300017860781	0	40	-1.0	-47.48	323.27	1.13	-46.35
CC(C)CN1C=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=N1	REAL300017860782	0	43	-1.0	-49.04	341.70	3.65	-45.39
CC1=NN(C(C)C)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860783	0	43	-1.0	-49.07	342.28	3.34	-45.73
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017860784	0	33	-1.0	-45.94	301.08	1.69	-44.25
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=C(C#N)C=CS1	REAL300017860785	0	32	-1.0	-50.09	284.01	2.92	-47.17
CC(C)(CCC(=O)[O-])NS(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017860786	0	38	-1.0	-47.57	340.23	6.01	-41.56
CC(C)N1N=CC=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860787	0	40	-1.0	-47.06	316.36	2.87	-44.19
COC(=O)C1=NC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1C	REAL300017860788	0	42	-1.0	-48.49	341.44	3.10	-45.39
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL300017860789	0	37	-1.0	-53.41	313.65	5.49	-47.92
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=NN1CC1CC1	REAL300017860790	0	41	-1.0	-46.48	322.21	3.85	-42.63
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017860791	0	41	-1.0	-50.23	326.70	4.84	-45.39
COC1=NOC(CS(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860792	0	37	-1.0	-53.93	307.63	0.11	-53.82
CC(C)(CCC(=O)[O-])NS(=O)(=O)N1CCC2=CC=CN=C21	REAL300017860793	0	39	-1.0	-52.73	309.64	4.22	-48.51
CC1=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=NN1C(C)C	REAL300017860794	0	43	-1.0	-48.50	338.70	3.37	-45.13
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017860795	0	41	-1.0	-48.11	336.08	5.91	-42.20
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CN=CC(C(F)F)=C1	REAL300017860796	0	36	-1.0	-48.18	301.76	2.69	-45.49
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C1	REAL300017860797	0	48	-1.0	-48.13	385.12	7.28	-40.85
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017860798	0	41	-1.0	-49.05	336.97	5.90	-43.15
CC(C)(CCC(=O)[O-])NC(=O)N1CCC(C(F)(F)F)CC1	REAL300017860799	0	41	-1.0	-46.18	318.77	6.72	-39.46
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CNC2=CC(Cl)=CC=C21	REAL300017860800	0	38	-1.0	-50.47	327.70	4.17	-46.30
CC(C)(CCC(=O)[O-])NC(=O)N1CC=C(Br)CC1	REAL300017860801	0	36	-1.0	-44.67	294.70	6.35	-38.32
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017860802	0	37	-1.0	-49.45	314.95	4.69	-44.76
CN(C1CCS(=O)(=O)C1)S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860803	0	42	-1.0	-55.56	326.73	-0.35	-55.91
CC(C)(CCC(=O)[O-])NS(=O)(=O)N1CC2CCC(C1)O2	REAL300017860804	0	41	-1.0	-46.88	305.96	2.31	-44.57
CC(C)(CCC(=O)[O-])NS(=O)(=O)N1CCC(C#N)CC1	REAL300017860805	0	40	-1.0	-51.62	313.09	3.60	-48.02
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017860806	0	43	-2.0	-105.50	349.46	6.11	-99.39
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017860807	0	41	-1.0	-49.89	330.47	6.04	-43.85
CC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(Cl)=C1Cl	REAL300017860808	0	37	-1.0	-48.56	322.74	5.34	-43.22
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017860809	0	38	-1.0	-46.38	328.64	3.66	-42.72
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017860810	0	41	-1.0	-49.43	345.17	4.73	-44.70
CC(C)(CCC(=O)[O-])[N-]S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017860810	1	40	-2.0	-105.66	347.15	4.99	-100.67
COC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C(C(F)F)=C1	REAL300017860811	0	41	-1.0	-48.67	325.81	4.27	-44.40
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)NC(C)(C)CCC(=O)[O-]	REAL300017860812	0	40	-1.0	-46.91	341.94	1.84	-45.07
CC1=CC=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C2=NC=CC=C12	REAL300017860813	0	42	-1.0	-54.23	334.87	4.90	-49.33
CC(C)(CCC(=O)[O-])NC(=O)N1CC(OCC2=CC=CC=C2)C1	REAL300017860814	0	46	-1.0	-47.45	367.08	7.14	-40.31
CC(C)(C)OC(=O)NC1CN(C(=O)NC(C)(C)CCC(=O)[O-])C1	REAL300017860815	0	49	-1.0	-49.42	377.85	3.92	-45.50
CC(=O)OCC1CCN(C(=O)NC(C)(C)CCC(=O)[O-])CC1	REAL300017860816	0	47	-1.0	-49.74	358.57	7.39	-42.35
COC(=O)C1CCCN(C(=O)NC(C)(C)CCC(=O)[O-])C1	REAL300017860817	0	44	-1.0	-46.75	336.15	6.44	-40.31
CC(C)(CCC(=O)[O-])NS(=O)(=O)N1CC=C(Br)CC1	REAL300017860818	0	37	-1.0	-46.66	306.90	3.90	-42.76
CCC1=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C(C(=O)[O-])O1	REAL300017860819	0	39	-2.0	-98.12	329.99	4.27	-93.85
CC(C)(CCC(=O)[O-])NS(=O)(=O)N1CCC(F)(F)C1	REAL300017860820	0	36	-1.0	-47.72	290.57	2.48	-45.24
CC1=CC=C(OC(C)C)C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])=C1	REAL300017860821	0	47	-1.0	-49.84	366.45	5.72	-44.12
CC1=C(S(=O)(=O)NC(C)(C)CCC(=O)[O-])C=C(Cl)S1	REAL300017860822	0	34	-1.0	-44.89	301.19	4.11	-40.78
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21	REAL300017860823	0	41	-1.0	-50.97	349.95	4.66	-46.31
CC(C)(CCC(=O)[O-])NS(=O)(=O)C1=C2CCCCN2N=C1	REAL300017860824	0	41	-1.0	-48.56	323.19	3.01	-45.55
CCN1C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017860825	0	35	-2.0	-121.24	315.60	4.02	-117.22
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017860826	0	40	-2.0	-112.01	339.44	6.29	-105.72
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCCC3)CC1	REAL300017860827	0	41	-2.0	-113.93	343.30	6.91	-107.02
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(=O)[O-])=CC3=C2CCC3)CC1	REAL300017860828	0	38	-2.0	-109.22	321.11	5.79	-103.43
O=C([O-])CC1(NS(=O)(=O)C2=CC(F)=CC(Cl)=C2)CC1	REAL300017860829	0	29	-1.0	-50.10	284.75	4.29	-45.81
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2Cl)CC1	REAL300017860830	0	31	-2.0	-109.42	282.73	4.38	-105.04
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(Cl)C(C(=O)[O-])=C2)CC1	REAL300017860831	0	31	-2.0	-116.93	299.56	4.27	-112.66
CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017860832	0	34	-2.0	-119.83	302.59	4.54	-115.29
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1C	REAL300017860833	0	37	-2.0	-113.72	319.92	5.63	-108.09
O=C([O-])CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)S1	REAL300017860834	0	31	-2.0	-101.47	299.18	4.12	-97.35
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017860835	0	34	-2.0	-111.52	301.34	5.01	-106.51
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300017860836	0	28	-2.0	-116.31	278.64	3.37	-112.94
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017860837	0	37	-2.0	-110.25	311.70	5.82	-104.43
CN1C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017860838	0	32	-2.0	-119.61	294.08	3.15	-116.46
CC1=C(C(=O)[O-])SC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017860839	0	31	-2.0	-106.68	295.39	3.61	-103.07
CC1=C(C(=O)[O-])C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C(C)O1	REAL300017860840	0	34	-2.0	-130.07	299.53	4.17	-125.90
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(=O)[O-])=C(F)C=C2Cl)CC1	REAL300017860841	0	31	-2.0	-108.61	287.10	4.39	-104.22
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017860842	0	34	-2.0	-99.11	297.36	4.79	-94.32
CCC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017860843	0	37	-2.0	-120.97	320.06	5.23	-115.74
CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1C(=O)[O-]	REAL300017860844	0	34	-2.0	-105.81	302.58	4.57	-101.24
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2Br)CC1	REAL300017860845	0	31	-2.0	-90.96	291.66	4.79	-86.17
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C(=O)[O-])C(C(F)(F)F)=C2)CC1	REAL300017860846	0	34	-2.0	-101.95	316.18	4.88	-97.07
O=C([O-])CC1(NC(=O)OCC2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300017860847	0	43	-1.0	-50.99	364.25	10.29	-40.70
NS(=O)(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017860848	0	34	-1.0	-50.76	312.80	-1.71	-52.47
CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC([N+](=O)[O-])=C1C	REAL300017860849	0	37	-1.0	-49.87	321.99	5.31	-44.56
CC1=CC([N+](=O)[O-])=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1C	REAL300017860850	0	37	-1.0	-57.16	319.87	5.75	-51.41
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3OCCOC3=C2)CC1	REAL300017860851	0	35	-1.0	-47.36	302.09	2.67	-44.69
CN1C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(=O)N(C)C1=O	REAL300017860852	0	35	-1.0	-63.03	299.61	2.81	-60.22
CN1C=C(S(=O)(=O)[N-]C2(CC(=O)[O-])CC2)C(=O)N(C)C1=O	REAL300017860852	1	34	-2.0	-117.79	307.66	2.33	-115.46
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3NC(=O)OC3=C2)CC1	REAL300017860853	0	32	-1.0	-42.82	290.34	0.84	-41.98
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC=C2[N+](=O)[O-])CC1	REAL300017860854	0	31	-1.0	-65.10	275.73	5.28	-59.82
CCOC1=CC=C(Br)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017860855	0	36	-1.0	-47.24	326.21	5.58	-41.66
CC1=CC(C)=C(C)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1C	REAL300017860856	0	41	-1.0	-46.44	312.46	5.61	-40.83
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017860857	0	44	-1.0	-56.05	349.11	6.76	-49.29
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(Cl)C(Cl)=C2)CC1	REAL300017860858	0	29	-1.0	-39.88	290.52	4.30	-35.58
O=C([O-])CC1(NS(=O)(=O)C2=CC(Cl)=CC=C2Cl)CC1	REAL300017860859	0	29	-1.0	-43.47	273.06	4.03	-39.44
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300017860860	0	32	-1.0	-40.98	297.62	4.35	-36.63
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)CC1	REAL300017860861	0	32	-1.0	-55.22	271.68	5.04	-50.18
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(Cl)C(C(F)(F)F)=C2)CC1	REAL300017860862	0	32	-1.0	-40.19	309.49	4.93	-35.26
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(F)(F)F)=CC=C2Cl)CC1	REAL300017860863	0	32	-1.0	-43.50	295.05	4.50	-39.00
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(OC(F)(F)F)=C2F)CC1	REAL300017860864	0	33	-1.0	-57.08	296.66	3.23	-53.85
CCOC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017860865	0	38	-1.0	-52.94	354.99	5.79	-47.15
O=C([O-])CC1(NS(=O)(=O)CCCCN2C(=O)C3=CC=CC=C3C2=O)CC1	REAL300017860866	0	45	-1.0	-52.03	390.21	5.31	-46.72
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3C(=O)CCCC3=C2)CC1	REAL300017860867	0	38	-1.0	-50.85	323.46	4.93	-45.92
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(Cl)C3=NON=C32)CC1	REAL300017860868	0	30	-1.0	-58.04	287.16	3.20	-54.84
O=C([O-])CC1(NS(=O)(=O)CC2=CC=C(C(F)F)C=C2)CC1	REAL300017860869	0	35	-1.0	-60.42	314.38	5.17	-55.25
CN1C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(C(F)(F)F)=N1	REAL300017860870	0	32	-1.0	-52.75	286.94	2.35	-50.40
CN1C=C(S(=O)(=O)[N-]C2(CC(=O)[O-])CC2)C(C(F)(F)F)=N1	REAL300017860870	1	31	-2.0	-115.74	296.14	2.29	-113.45
O=C([O-])CC1(NS(=O)(=O)C2=CC(Cl)=C(F)C=C2[N+](=O)[O-])CC1	REAL300017860871	0	31	-1.0	-52.84	297.41	5.66	-47.18
O=C([O-])CC1([N-]S(=O)(=O)C2=CC(Cl)=C(F)C=C2[N+](=O)[O-])CC1	REAL300017860871	1	30	-2.0	-118.91	301.72	5.30	-113.61
COC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C(F)C=C1C	REAL300017860872	0	38	-1.0	-45.40	320.16	4.67	-40.73
CC1=CC2=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=CC=C2N=C1Cl	REAL300017860873	0	37	-1.0	-48.45	335.07	4.73	-43.72
COC(CS(=O)(=O)NC1(CC(=O)[O-])CC1)C1=CC=CC=C1	REAL300017860874	0	39	-1.0	-65.56	323.30	4.82	-60.74
O=C([O-])CC1(NS(=O)(=O)CC2CCCCC2(F)F)CC1	REAL300017860875	0	38	-1.0	-44.68	306.95	4.65	-40.03
O=C([O-])CC1(NS(=O)(=O)CCOCC2=CC=CC=C2)CC1	REAL300017860876	0	39	-1.0	-46.52	336.39	4.20	-42.32
CC(C)C1=CC(C(C)C)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(C(C)C)=C1	REAL300017860877	0	56	-1.0	-46.50	403.24	8.82	-37.68
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC3=C(Cl)C=CN=C23)CC1	REAL300017860878	0	34	-1.0	-50.00	295.23	5.35	-44.65
CCOC(=O)C1=CC=C(CS(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017860879	0	41	-1.0	-60.99	358.87	5.90	-55.09
COC1=CC(C(F)(F)F)=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017860880	0	36	-1.0	-52.70	330.17	4.01	-48.69
COC1=CC=C2C=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)CCC2=C1	REAL300017860881	0	41	-1.0	-47.31	341.57	4.96	-42.35
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(OC3CC3)C=C2)CC1	REAL300017860882	0	37	-1.0	-56.10	318.85	4.82	-51.28
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(F)C(Cl)=C2)CC1	REAL300017860883	0	29	-1.0	-40.00	281.20	3.89	-36.11
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(Cl)=C2Cl)CC1	REAL300017860884	0	29	-1.0	-55.73	270.06	4.06	-51.67
COC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1[N+](=O)[O-]	REAL300017860885	0	35	-1.0	-50.91	314.12	4.08	-46.83
CC(C)(C)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017860886	0	41	-1.0	-56.64	335.84	6.31	-50.33
CCC(C)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017860887	0	41	-1.0	-44.45	337.28	5.92	-38.53
CCN(CC)S(=O)(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017860888	0	46	-1.0	-50.97	395.37	3.05	-47.92
CN(C)S(=O)(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017860889	0	40	-1.0	-50.59	354.18	1.33	-49.26
O=C([O-])CC1(NS(=O)(=O)C2=C(Cl)C=CC=C2Cl)CC1	REAL300017860890	0	29	-1.0	-43.08	281.02	4.64	-38.44
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(Br)C=C2Cl)CC1	REAL300017860891	0	29	-1.0	-42.13	277.59	4.12	-38.01
COC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1Br	REAL300017860892	0	33	-1.0	-43.17	308.46	3.29	-39.88
COC1=CC=C(NC(C)=O)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017860893	0	40	-1.0	-60.04	325.75	2.59	-57.45
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(F)C(F)=C2F)CC1	REAL300017860894	0	29	-1.0	-42.62	265.63	3.35	-39.27
O=C([O-])CC1([N-]S(=O)(=O)C2=CC=C(F)C(F)=C2F)CC1	REAL300017860894	1	28	-2.0	-117.69	278.72	3.64	-114.05
O=C([O-])CC1(NS(=O)(=O)C2=CC(Cl)=CC(Cl)=C2)CC1	REAL300017860895	0	29	-1.0	-50.12	295.07	4.73	-45.39
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)CC1	REAL300017860896	0	35	-1.0	-49.64	339.41	5.72	-43.92
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(Br)=C2)CC1	REAL300017860897	0	29	-1.0	-41.33	279.85	3.94	-37.39
COC(=O)C1=CC=C(C(=O)OC)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017860898	0	41	-1.0	-65.47	358.23	5.72	-59.75
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(Cl)C=C2F)CC1	REAL300017860899	0	29	-1.0	-42.66	269.71	3.75	-38.91
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(Cl)C=C2C(F)(F)F)CC1	REAL300017860900	0	32	-1.0	-50.90	302.24	5.45	-45.45
COC(=O)C1=CC(Br)=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017860901	0	35	-1.0	-57.06	325.24	5.69	-51.37
CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1Br	REAL300017860902	0	32	-1.0	-43.45	297.10	4.69	-38.76
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC=C2Br)CC1	REAL300017860903	0	29	-1.0	-55.70	277.59	4.46	-51.24
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(OC(F)(F)F)C=C2)CC1	REAL300017860904	0	33	-1.0	-53.58	305.64	3.79	-49.79
CC1=C(C)C(C)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(C)=C1C	REAL300017860905	0	44	-1.0	-52.80	326.59	6.19	-46.61
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3OCCCOC3=C2)CC1	REAL300017860906	0	38	-1.0	-48.51	321.44	3.29	-45.22
CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1[N+](=O)[O-]	REAL300017860907	0	34	-1.0	-51.55	302.16	4.71	-46.84
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(Br)S2)CC1	REAL300017860908	0	26	-1.0	-52.90	272.32	3.22	-49.68
COC1=CC=C(Br)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017860909	0	33	-1.0	-47.91	291.18	4.35	-43.56
CC1=CC(C(C)(C)C)=CC(C)=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017860910	0	47	-1.0	-54.12	352.88	7.32	-46.80
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C3CCCCC3)C=C2)CC1	REAL300017860911	0	45	-1.0	-44.69	360.46	7.14	-37.55
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300017860912	0	32	-1.0	-41.42	297.35	4.34	-37.08
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3CCCCC3=C2)CC1	REAL300017860913	0	39	-1.0	-46.30	320.81	5.77	-40.53
COC1=CC=C(OC)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017860914	0	37	-1.0	-51.69	299.23	3.01	-48.68
COC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1OC	REAL300017860915	0	37	-1.0	-46.84	317.33	2.53	-44.31
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C(=O)NCC(F)(F)F)C=C2)CC1	REAL300017860916	0	39	-1.0	-46.43	355.83	2.91	-43.52
COC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(OC)=C1	REAL300017860917	0	37	-1.0	-47.04	310.59	3.33	-43.71
O=C([O-])CC1(NS(=O)(=O)C2=CC3=CC=CC=C3CC2)CC1	REAL300017860918	0	37	-1.0	-46.26	312.15	5.66	-40.60
CC1=CC(Cl)=C(C)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1Cl	REAL300017860919	0	35	-1.0	-42.16	309.52	5.84	-36.32
CC1=CC=C(Br)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017860920	0	32	-1.0	-53.42	296.44	4.88	-48.54
COC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1NC(C)=O	REAL300017860921	0	40	-1.0	-51.54	341.53	1.86	-49.68
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3NC(=O)CCC3=C2)CC1	REAL300017860922	0	37	-1.0	-46.07	318.19	2.34	-43.73
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3NC(=O)NC3=C2)CC1	REAL300017860923	0	33	-1.0	-55.97	292.21	0.39	-55.58
COC1=CC(Br)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1OC	REAL300017860924	0	37	-1.0	-53.24	333.11	3.56	-49.68
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3NC(=O)CC3=C2)CC1	REAL300017860925	0	34	-1.0	-55.70	303.62	2.16	-53.54
CCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1OCC	REAL300017860926	0	43	-1.0	-47.00	360.05	4.56	-42.44
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(Br)C=C2)CC1	REAL300017860927	0	29	-1.0	-41.61	279.90	3.96	-37.65
O=C([O-])CC1(NS(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2)CC1	REAL300017860928	0	31	-1.0	-41.94	286.78	4.00	-37.94
O=C([O-])CC1(NS(=O)(=O)C2=CC3=CC=CC=C3C=C2)CC1	REAL300017860929	0	35	-1.0	-47.79	304.52	5.61	-42.18
CC(=O)NC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017860930	0	36	-1.0	-51.60	315.52	2.14	-49.46
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2)CC1	REAL300017860931	0	31	-1.0	-41.51	286.84	3.99	-37.52
CC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017860932	0	34	-1.0	-57.53	301.15	5.12	-52.41
O=C([O-])CC1(NS(=O)(=O)C2=CC3=CC(F)=CC=C3O2)CC1	REAL300017860933	0	32	-1.0	-45.03	294.17	4.32	-40.71
O=C([O-])CC1([N-]S(=O)(=O)C2=CC3=CC(F)=CC=C3O2)CC1	REAL300017860933	1	31	-2.0	-118.93	296.34	3.97	-114.96
O=C([O-])CC1(NS(=O)(=O)C2=C(Cl)C3=CC=CC=C3S2)CC1	REAL300017860934	0	32	-1.0	-47.00	309.76	5.32	-41.68
O=C([O-])CC1([N-]S(=O)(=O)C2=C(Cl)C3=CC=CC=C3S2)CC1	REAL300017860934	1	31	-2.0	-130.35	312.40	5.42	-124.93
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(F)=C1	REAL300017860935	0	43	-1.0	-61.97	370.24	1.90	-60.07
CCCS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(F)=C1	REAL300017860935	1	42	-2.0	-103.46	363.45	2.08	-101.38
O=C([O-])CC1(NS(=O)(=O)CC2=CC=C(Br)C(F)=C2)CC1	REAL300017860936	0	32	-1.0	-58.42	308.99	4.99	-53.43
CS(=O)(=O)C1=CC=CC(CS(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017860937	0	38	-1.0	-71.94	342.68	1.84	-70.10
O=C([O-])CC1(NS(=O)(=O)C2=CN=C(Cl)C(Br)=C2)CC1	REAL300017860938	0	28	-1.0	-47.71	291.14	2.76	-44.95
CC1=CC2=CC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C2C=C1	REAL300017860939	0	38	-1.0	-48.24	325.64	6.08	-42.16
COC(=O)C1=CC(Cl)=C(C)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017860940	0	38	-1.0	-50.25	331.35	5.36	-44.89
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(OCC(=O)NC3CC3)C=C2)CC1	REAL300017860941	0	44	-1.0	-53.90	380.21	3.89	-50.01
CC(C)C(=O)NC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017860942	0	42	-1.0	-51.06	356.04	3.62	-47.44
O=C([O-])CC1(NS(=O)(=O)CC2=C(F)C=CC=C2Cl)CC1	REAL300017860943	0	32	-1.0	-60.07	301.22	4.80	-55.27
O=C([O-])CC1(NS(=O)(=O)C2=C(F)C3=CC=CC=C3C=C2)CC1	REAL300017860944	0	35	-1.0	-49.16	294.62	5.71	-43.45
CCC1=CC(CC)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(CC)=C1	REAL300017860945	0	47	-1.0	-53.35	356.92	8.21	-45.14
CC1=NN(C2CCOCC2)C2=NC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C12	REAL300017860946	0	48	-1.0	-47.91	399.05	4.21	-43.70
CC1=CC([N+](=O)[O-])=C(C)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017860947	0	37	-1.0	-48.75	306.66	5.47	-43.28
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3OCCC(=O)C3=C2)CC1	REAL300017860948	0	36	-1.0	-47.06	314.60	3.07	-43.99
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3SC(Cl)=NC3=C2)CC1	REAL300017860949	0	31	-1.0	-53.51	304.63	3.47	-50.04
COC1=CC(OC)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1Cl	REAL300017860950	0	37	-1.0	-47.79	327.79	3.43	-44.36
COC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1Cl	REAL300017860951	0	33	-1.0	-43.95	303.13	3.37	-40.58
O=C([O-])CC1(NS(=O)(=O)C2=CC3=C(C=C2F)NC(=O)O3)CC1	REAL300017860952	0	32	-1.0	-57.07	286.58	0.89	-56.18
COC(=O)CC1=CC(OC)=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017860953	0	42	-1.0	-54.92	349.50	4.30	-50.62
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CC(=O)NCC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)S1	REAL300017860991	0	36	-1.0	-57.38	334.60	1.82	-55.56
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COC(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017860996	0	35	-1.0	-45.75	313.36	4.00	-41.75
CNC(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017860997	0	36	-1.0	-50.18	315.03	1.61	-48.57
CC(=O)N1C2=CC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C2CC1C	REAL300017860998	0	43	-1.0	-47.00	353.25	4.89	-42.11
COC(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)S1	REAL300017860999	0	32	-1.0	-44.38	304.96	3.56	-40.82
CCOC(=O)C1=CNN=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861000	0	35	-1.0	-53.30	310.41	2.50	-50.80
CCOC(=O)C1=CNN=C1S(=O)(=O)[N-]C1(CC(=O)[O-])CC1	REAL300017861000	1	34	-2.0	-134.81	314.77	1.95	-132.86
CC1=CC=C(CS(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1F	REAL300017861166	0	35	-1.0	-60.05	308.70	5.04	-55.01
CC1=C(Br)C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1[N+](=O)[O-]	REAL300017861167	0	34	-1.0	-49.11	321.16	5.25	-43.86
COC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC(F)=C1F	REAL300017861168	0	35	-1.0	-50.66	327.23	4.45	-46.21
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CC1=NC2=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=CC=C2C=C1	REAL300017861171	0	37	-1.0	-53.58	299.50	5.40	-48.18
O=C([O-])CC1(NS(=O)(=O)CCC2=CC=CC=C2[N+](=O)[O-])CC1	REAL300017861172	0	37	-1.0	-63.64	323.54	5.50	-58.14
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COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861174	0	43	-1.0	-48.43	376.87	5.36	-43.07
N#CC1=CC(F)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1Br	REAL300017861175	0	30	-1.0	-40.40	289.98	4.35	-36.05
N#CC1=CC(F)=C(S(=O)(=O)[N-]C2(CC(=O)[O-])CC2)C=C1Br	REAL300017861175	1	29	-2.0	-109.64	306.62	4.42	-105.22
CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1Cl	REAL300017861176	0	32	-1.0	-43.38	293.07	4.60	-38.78
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3CCC(=O)C3=C2)CC1	REAL300017861177	0	35	-1.0	-55.62	304.71	4.68	-50.94
CC1=CSC(C2=CC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C2)=N1	REAL300017861178	0	38	-1.0	-47.92	344.82	4.79	-43.13
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1F	REAL300017861179	0	35	-1.0	-45.10	322.67	4.37	-40.73
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-]C2(CC(=O)[O-])CC2)=C1F	REAL300017861179	1	34	-2.0	-118.63	335.55	4.66	-113.97
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861180	0	38	-1.0	-49.18	328.02	4.53	-44.65
CC1=C(Br)C=CC=C1CS(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861181	0	35	-1.0	-43.15	313.72	5.34	-37.81
O=C([O-])CC1(NS(=O)(=O)CC2=CC(F)=CC=C2Cl)CC1	REAL300017861182	0	32	-1.0	-57.17	302.27	4.83	-52.34
O=C([O-])CC1(NS(=O)(=O)C2=CC(Cl)=CC(Br)=C2)CC1	REAL300017861183	0	29	-1.0	-50.04	299.64	4.83	-45.21
CC1=CC(C(N)=O)=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861184	0	36	-1.0	-62.19	317.54	1.16	-61.03
CCCCCCCCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861185	0	54	-1.0	-44.99	438.94	8.26	-36.73
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861186	0	44	-1.0	-54.50	368.46	5.68	-48.82
CCCOC1=CC=C(Br)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861187	0	39	-1.0	-46.71	347.76	6.39	-40.32
O=C([O-])CC1(NS(=O)(=O)CCC2=CC=C(F)C=C2)CC1	REAL300017861188	0	35	-1.0	-42.88	308.78	5.01	-37.87
O=C([O-])CC1(NS(=O)(=O)CCC2=CC=CC=C2F)CC1	REAL300017861189	0	35	-1.0	-59.13	309.27	5.13	-54.00
O=C([O-])CC1(NS(=O)(=O)CCC2=CC=CC=C2Cl)CC1	REAL300017861190	0	35	-1.0	-58.05	316.32	5.47	-52.58
COC1=CC(F)=C(Br)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861191	0	33	-1.0	-45.54	296.66	4.39	-41.15
COC1=CC2=C(C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1)C(=O)NCCC2	REAL300017861192	0	44	-1.0	-55.51	345.69	2.80	-52.71
CC(=O)N1CCC2=C(C=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)S2)C1	REAL300017861193	0	40	-1.0	-58.77	349.95	4.11	-54.66
CC1=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)SC2=CC=C(C#N)C=C12	REAL300017861194	0	36	-1.0	-43.76	322.60	5.77	-37.99
NC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C(F)C=C1Br	REAL300017861195	0	33	-1.0	-43.54	300.27	0.88	-42.66
NC(=O)C1=CC(S(=O)(=O)[N-]C2(CC(=O)[O-])CC2)=C(F)C=C1Br	REAL300017861195	1	32	-2.0	-116.90	315.35	0.66	-116.24
O=C([O-])CC1(NS(=O)(=O)CC2=CC(F)=CC=C2Br)CC1	REAL300017861196	0	32	-1.0	-56.56	306.28	4.91	-51.65
CCC(C)OC1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861197	0	42	-1.0	-45.70	348.25	5.13	-40.57
CC(CC(F)(F)F)CS(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861198	0	34	-1.0	-39.59	293.06	3.69	-35.90
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CC1=COC(C2=CC=C(C)C(S(=O)(=O)NC3(CC(=O)[O-])CC3)=C2)=N1	REAL300017861200	0	41	-1.0	-58.38	352.89	3.50	-54.88
COC1=CC(F)=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861201	0	33	-1.0	-43.60	288.58	3.62	-39.98
COC(=O)C1=C(C)C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)O1	REAL300017861202	0	35	-1.0	-52.28	318.54	3.08	-49.20
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]C2(CC(=O)[O-])CC2)O1	REAL300017861202	1	34	-2.0	-117.57	317.60	2.88	-114.69
CCC1=NC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CN1CC1CC1	REAL300017861203	0	42	-1.0	-60.59	359.97	5.64	-54.95
CC(=O)N1CC2=CC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C2C1	REAL300017861204	0	40	-1.0	-52.18	343.59	3.89	-48.29
O=C([O-])CC1(NS(=O)(=O)C2=CN=C(C3CC3)S2)CC1	REAL300017861205	0	32	-1.0	-53.26	298.86	3.03	-50.23
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CCCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(C)C	REAL300017861207	0	48	-1.0	-45.69	389.05	6.57	-39.12
CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(C)=C1[N+](=O)[O-]	REAL300017861208	0	37	-1.0	-52.76	321.64	5.99	-46.77
O=C([O-])CC1(NS(=O)(=O)C2=CC=NN2CCC2=CC=CC=C2)CC1	REAL300017861209	0	42	-1.0	-46.11	352.97	5.73	-40.38
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COC(CS(=O)(=O)NC1(CC(=O)[O-])CC1)C1=CC=C(F)C=C1	REAL300017861211	0	39	-1.0	-44.57	338.93	4.55	-40.02
O=C([O-])CC1(NS(=O)(=O)C2=CC3=C4C(=C2)CCN4C(=O)CC3)CC1	REAL300017861212	0	41	-1.0	-46.98	342.78	4.75	-42.23
COC(=O)NC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1Cl	REAL300017861213	0	37	-1.0	-44.72	338.54	2.20	-42.52
COC(=O)C1=CC=CC2=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=CC=C12	REAL300017861214	0	41	-1.0	-54.59	352.05	6.44	-48.15
COC(=O)NC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C	REAL300017861215	0	40	-1.0	-53.78	343.12	2.31	-51.47
O=C([O-])CC1(NS(=O)(=O)CC2(C(F)F)CCCC2)CC1	REAL300017861216	0	38	-1.0	-45.37	305.71	4.76	-40.61
CCOC1(CS(=O)(=O)NC2(CC(=O)[O-])CC2)CCOCC1	REAL300017861217	0	43	-1.0	-61.74	333.54	2.38	-59.36
COC(=O)C1=CC(F)=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1F	REAL300017861218	0	35	-1.0	-45.02	312.36	3.93	-41.09
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-]C2(CC(=O)[O-])CC2)=C1F	REAL300017861218	1	34	-2.0	-118.14	325.23	4.22	-113.92
CC(=O)N1CCC2=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=C(Cl)C=C21	REAL300017861219	0	40	-1.0	-64.09	333.35	4.85	-59.24
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861220	0	32	-1.0	-47.38	294.88	2.34	-45.04
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(SC3=CC=CC=C3)=C2)CC1	REAL300017861221	0	40	-1.0	-49.26	358.77	7.31	-41.95
CC1=CC(Br)=C(F)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861222	0	32	-1.0	-51.11	299.89	5.09	-46.02
CC1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1Br	REAL300017861223	0	32	-1.0	-55.83	295.73	5.02	-50.81
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861224	0	35	-1.0	-59.12	317.59	4.68	-54.44
O=C([O-])CC1(NS(=O)(=O)C2=CN(C3CCOC3)N=C2)CC1	REAL300017861225	0	37	-1.0	-53.48	317.64	1.38	-52.10
COC1=CC(Br)=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861226	0	33	-1.0	-52.86	312.40	3.62	-49.24
COC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1[N+](=O)[O-]	REAL300017861227	0	35	-1.0	-45.38	313.12	4.25	-41.13
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861228	0	35	-1.0	-54.93	311.67	5.45	-49.48
COCCN1C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=N1	REAL300017861229	0	36	-1.0	-54.75	321.06	1.29	-53.46
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861230	0	42	-1.0	-45.84	348.07	4.68	-41.16
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(OCC(F)F)C=C2)CC1	REAL300017861231	0	36	-1.0	-49.67	322.96	3.88	-45.79
CCCCCCCCN1N=C(C)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1C	REAL300017861232	0	56	-1.0	-53.96	449.55	8.23	-45.73
CC(C)S(=O)(=O)NC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1F	REAL300017861233	0	43	-1.0	-47.83	378.33	1.75	-46.08
O=C([O-])CC1(NS(=O)(=O)CCC2=CC=C([N+](=O)[O-])C=C2)CC1	REAL300017861234	0	37	-1.0	-43.98	330.59	5.61	-38.37
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(F)C(Br)=C2)CC1	REAL300017861235	0	29	-1.0	-39.99	285.61	3.99	-36.00
O=C([O-])CC1(NS(=O)(=O)CC2=CC=C(F)C=C2F)CC1	REAL300017861236	0	32	-1.0	-60.44	290.98	4.69	-55.75
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3CCS(=O)(=O)C3=C2)CC1	REAL300017861237	0	36	-1.0	-56.63	322.18	1.37	-55.26
CCN1C(=O)OC2=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=CC=C21	REAL300017861238	0	38	-1.0	-56.36	332.39	4.53	-51.83
CC1=C(Br)C=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861239	0	32	-1.0	-51.33	293.12	4.77	-46.56
COC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1Br	REAL300017861240	0	33	-1.0	-43.99	307.51	3.48	-40.51
CS(=O)(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C(Cl)S1	REAL300017861241	0	32	-1.0	-53.52	309.23	0.47	-53.05
O=C([O-])CC1(NS(=O)(=O)C2=CN(CC(F)(F)F)N=C2)CC1	REAL300017861242	0	32	-1.0	-55.20	304.72	2.72	-52.48
CC1(C)CC2=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=CC=C2O1	REAL300017861243	0	40	-1.0	-54.05	339.03	4.96	-49.09
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1F	REAL300017861244	0	37	-1.0	-48.73	336.80	0.10	-48.63
CCS(=O)(=O)NCCC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)S1	REAL300017861245	0	43	-1.0	-62.15	391.44	1.24	-60.91
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(OC)=C1	REAL300017861246	0	44	-1.0	-47.37	375.92	1.66	-45.71
CC(C)(C)C(=O)NCCC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)S1	REAL300017861247	0	48	-1.0	-62.97	410.97	4.59	-58.38
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1F	REAL300017861248	0	43	-1.0	-47.76	379.77	1.79	-45.97
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC=C2S(=O)(=O)N2CCCC2)CC1	REAL300017861249	0	44	-1.0	-50.78	348.54	3.97	-46.81
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1F	REAL300017861250	0	40	-1.0	-47.99	358.28	0.99	-47.00
CCC(=O)NCC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1OC	REAL300017861251	0	46	-1.0	-49.26	388.51	2.67	-46.59
COC1=CC=C(Br)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861252	0	33	-1.0	-56.53	307.10	3.76	-52.77
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(OCC3CCOC3)C(F)=C2)CC1	REAL300017861253	0	44	-1.0	-49.10	372.35	3.77	-45.33
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861254	0	38	-1.0	-45.14	340.77	1.74	-43.40
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3N=C(Cl)SC3=C2)CC1	REAL300017861255	0	31	-1.0	-50.88	304.73	3.48	-47.40
CC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1Br	REAL300017861256	0	34	-1.0	-44.17	316.16	4.36	-39.81
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861257	0	34	-1.0	-51.76	296.81	3.89	-47.87
N#CC1=CC(Br)=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861258	0	30	-1.0	-51.55	303.74	4.71	-46.84
CCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1Br	REAL300017861259	0	36	-1.0	-43.52	329.31	4.40	-39.12
O=C([O-])CC1(NS(=O)(=O)CCNC(=O)OCC2=CC=CC=C2)CC1	REAL300017861260	0	43	-1.0	-43.35	374.36	2.86	-40.49
O=C([O-])CC1(NS(=O)(=O)CC2=C(F)C=CC=C2F)CC1	REAL300017861261	0	32	-1.0	-60.79	292.82	4.37	-56.42
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861262	0	42	-1.0	-55.46	368.62	5.49	-49.97
O=C([O-])CC1(NS(=O)(=O)C2=C(Cl)C=C(F)C=C2Br)CC1	REAL300017861263	0	29	-1.0	-49.23	292.76	5.08	-44.15
O=C([O-])CC1([N-]S(=O)(=O)C2=C(Cl)C=C(F)C=C2Br)CC1	REAL300017861263	1	28	-2.0	-109.51	293.88	5.00	-104.51
COC1=C(C)C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C	REAL300017861264	0	39	-1.0	-53.28	335.16	4.60	-48.68
CC(C)CCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861265	0	45	-1.0	-45.07	370.51	5.66	-39.41
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(OC3CCCC3)C=C2)CC1	REAL300017861266	0	43	-1.0	-45.98	352.90	5.66	-40.32
CC(C)COC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861267	0	42	-1.0	-45.17	351.55	5.05	-40.12
CCCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861268	0	39	-1.0	-45.16	331.45	4.36	-40.80
COC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1Cl	REAL300017861269	0	33	-1.0	-43.23	304.07	3.18	-40.05
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(OC(F)F)C(Cl)=C2)CC1	REAL300017861270	0	33	-1.0	-45.93	312.82	3.65	-42.28
CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1OC(C)C	REAL300017861271	0	42	-1.0	-45.92	347.40	5.05	-40.87
COCCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861272	0	40	-1.0	-47.17	343.57	2.83	-44.34
COCCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C	REAL300017861273	0	43	-1.0	-47.48	363.65	3.57	-43.91
C=CCNC(=O)C1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861274	0	40	-1.0	-47.84	349.30	2.99	-44.85
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C(=O)N3CCOCC3)C=C2)CC1	REAL300017861275	0	44	-1.0	-51.93	363.48	2.90	-49.03
CN(C)C(=O)C1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861276	0	39	-1.0	-45.12	332.46	3.21	-41.91
CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(Br)=C1	REAL300017861277	0	32	-1.0	-52.05	284.71	4.89	-47.16
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861278	0	35	-1.0	-56.03	316.99	1.02	-55.01
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861279	0	35	-1.0	-59.64	320.42	5.60	-54.04
N#CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1Cl	REAL300017861280	0	30	-1.0	-42.02	294.81	4.12	-37.90
CC1=CC(Br)=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861281	0	32	-1.0	-50.83	297.45	4.98	-45.85
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1C	REAL300017861282	0	37	-1.0	-59.00	295.44	6.07	-52.93
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861283	0	35	-1.0	-48.38	311.11	4.15	-44.23
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861284	0	38	-1.0	-62.88	333.64	1.97	-60.91
N#CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(C(F)(F)F)=C1	REAL300017861285	0	33	-1.0	-52.92	305.94	5.30	-47.62
N#CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1Cl	REAL300017861286	0	30	-1.0	-39.31	294.84	4.13	-35.18
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861287	0	45	-1.0	-52.90	374.05	4.98	-47.92
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(S(=O)(=O)NC3CC3)C=C2)CC1	REAL300017861288	0	41	-1.0	-50.26	367.61	1.18	-49.08
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861289	0	37	-1.0	-50.80	335.22	-0.50	-51.30
CC(=O)NCCC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)S1	REAL300017861290	0	39	-1.0	-63.68	352.23	2.55	-61.13
COC(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)O1	REAL300017861291	0	32	-1.0	-52.91	300.86	2.51	-50.40
COC(=O)C1=CC=C(S(=O)(=O)[N-]C2(CC(=O)[O-])CC2)O1	REAL300017861291	1	31	-2.0	-116.27	299.71	2.30	-113.97
O=C([O-])CC1([N-]S(=O)(=O)C2=C(F)C=CC=C2[N+](=O)[O-])CC1	REAL300017861292	0	30	-2.0	-137.59	283.88	5.46	-132.13
O=C([O-])CC1(NS(=O)(=O)C2=C(F)C=CC=C2[N+](=O)[O-])CC1	REAL300017861292	1	31	-1.0	-64.74	285.83	5.32	-59.42
O=C([O-])CC1(NS(=O)(=O)CC2=CC(Cl)=CC(Cl)=C2)CC1	REAL300017861293	0	32	-1.0	-58.82	312.85	5.59	-53.23
CCOC(=O)C1=C(C)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C(C)N1	REAL300017861294	0	42	-1.0	-56.30	357.71	4.35	-51.95
O=C([O-])CC1(NS(=O)(=O)C2=C(F)C=CC=C2Br)CC1	REAL300017861295	0	29	-1.0	-60.47	279.40	4.85	-55.62
O=C([O-])CC1([N-]S(=O)(=O)C2=C(F)C=CC=C2Br)CC1	REAL300017861295	1	28	-2.0	-125.26	278.43	4.14	-121.12
CC1=NC(C2=CC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)S2)=CS1	REAL300017861296	0	35	-1.0	-54.58	335.55	4.18	-50.40
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(OCC3CCCCC3)C=C2)CC1	REAL300017861297	0	49	-1.0	-44.40	393.11	6.94	-37.46
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(C(=O)NCC(F)(F)F)=C2)CC1	REAL300017861298	0	39	-1.0	-45.56	355.81	2.90	-42.66
COC(=O)C1=CC=C(C)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861299	0	38	-1.0	-60.72	327.67	5.10	-55.62
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(Cl)C=C2[N+](=O)[O-])CC1	REAL300017861300	0	31	-1.0	-55.75	293.70	5.55	-50.20
COC1=CC(F)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1OC	REAL300017861301	0	37	-1.0	-46.89	308.24	2.67	-44.22
COC1=CC(C)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1OC	REAL300017861302	0	40	-1.0	-55.68	331.58	3.64	-52.04
O=C([O-])CC1([N-]S(=O)(=O)C2=C(Cl)C=C(Cl)C=C2[N+](=O)[O-])CC1	REAL300017861303	0	30	-2.0	-114.40	311.08	6.08	-108.32
O=C([O-])CC1(NS(=O)(=O)C2=C(Cl)C=C(Cl)C=C2[N+](=O)[O-])CC1	REAL300017861303	1	31	-1.0	-53.96	309.00	6.34	-47.62
CC1=CC2=CC=CN=C2C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861304	0	37	-1.0	-50.49	320.56	4.69	-45.80
O=C([O-])CC1(NS(=O)(=O)C2=C(Cl)N=C3C=CC=CN32)CC1	REAL300017861305	0	32	-1.0	-49.69	297.71	4.16	-45.53
CN1C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(N)=O	REAL300017861306	0	34	-1.0	-48.63	300.93	-0.63	-49.26
CC1=CC(Cl)=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861307	0	32	-1.0	-51.01	292.90	4.87	-46.14
CCOC(=O)C1CCCN1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861308	0	40	-1.0	-63.78	337.84	4.12	-59.66
CNC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CN1C	REAL300017861309	0	37	-1.0	-49.59	323.02	0.89	-48.70
COC1=CC(C)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(C)=C1	REAL300017861310	0	39	-1.0	-51.83	310.11	4.09	-47.74
O=C([O-])CC1(NS(=O)(=O)C2=CC3=C(C=C2Cl)CCC(=O)N3)CC1	REAL300017861311	0	37	-1.0	-47.64	316.14	2.68	-44.96
COC(=O)C1=CC=C(CS(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861312	0	38	-1.0	-61.22	337.01	4.97	-56.25
COC(=O)C1CCN(S(=O)(=O)NC2(CC(=O)[O-])CC2)CC1	REAL300017861313	0	40	-1.0	-50.19	322.98	3.17	-47.02
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3NC(=O)CCCC3=C2)CC1	REAL300017861314	0	40	-1.0	-46.35	334.09	3.46	-42.89
COC(=O)C1=CC=CC(CS(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861315	0	38	-1.0	-64.67	336.79	4.98	-59.69
CCOC(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)O1	REAL300017861316	0	35	-1.0	-52.40	322.51	3.43	-48.97
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]C2(CC(=O)[O-])CC2)O1	REAL300017861316	1	34	-2.0	-116.74	321.57	3.23	-113.51
COC(=O)CCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861317	0	42	-1.0	-47.14	365.41	4.41	-42.73
COC1=CC(C)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C	REAL300017861318	0	39	-1.0	-55.06	322.44	4.47	-50.59
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3COC(=O)C3=C2)CC1	REAL300017861319	0	33	-1.0	-55.41	294.97	4.07	-51.34
O=C([O-])CC1(NS(=O)(=O)C2=C(Cl)C=CC=C2C(F)(F)F)CC1	REAL300017861320	0	32	-1.0	-58.29	296.23	5.75	-52.54
O=C([O-])CC1([N-]S(=O)(=O)C2=C(Cl)C=CC=C2C(F)(F)F)CC1	REAL300017861320	1	31	-2.0	-117.77	295.07	5.56	-112.21
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(Br)C=C2[N+](=O)[O-])CC1	REAL300017861321	0	31	-1.0	-55.38	298.25	5.66	-49.72
O=C([O-])CC1([N-]S(=O)(=O)C2=CC=C(Br)C=C2[N+](=O)[O-])CC1	REAL300017861321	1	30	-2.0	-117.54	300.07	5.53	-112.01
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861322	0	34	-1.0	-62.66	291.67	5.96	-56.70
O=C([O-])CC1(NS(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2Br)CC1	REAL300017861323	0	31	-1.0	-46.13	291.52	4.89	-41.24
O=C([O-])CC1(NS(=O)(=O)C2=C(Br)C=CS2)CC1	REAL300017861324	0	26	-1.0	-56.00	268.41	3.71	-52.29
O=C([O-])CC1([N-]S(=O)(=O)C2=C(Br)C=CS2)CC1	REAL300017861324	1	25	-2.0	-119.61	267.30	2.96	-116.65
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC3=C2COC3=O)CC1	REAL300017861325	0	33	-1.0	-53.41	295.91	4.06	-49.35
CC1=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C2=CC=CN=C2C=C1	REAL300017861326	0	37	-1.0	-48.98	306.32	4.54	-44.44
O=C([O-])CC1(NS(=O)(=O)CC2=CC=C(Cl)N=C2)CC1	REAL300017861327	0	31	-1.0	-41.34	292.58	2.80	-38.54
O=C([O-])CC1(NS(=O)(=O)C2=CC3=C(C=C2F)NC(=O)CC3)CC1	REAL300017861328	0	37	-1.0	-46.40	309.44	2.66	-43.74
O=C([O-])CC1(NS(=O)(=O)C2=CC(Br)=CN=C2Cl)CC1	REAL300017861329	0	28	-1.0	-51.36	271.39	2.46	-48.90
O=C([O-])CC1([N-]S(=O)(=O)C2=CC(Br)=CN=C2Cl)CC1	REAL300017861329	1	27	-2.0	-114.29	286.57	2.74	-111.55
O=C([O-])CC1(NS(=O)(=O)C2=CC=C([N+](=O)[O-])C=C2F)CC1	REAL300017861330	0	31	-1.0	-53.30	278.42	4.26	-49.04
O=C([O-])CC1(NS(=O)(=O)C2=CC=C([N+](=O)[O-])C(Br)=C2)CC1	REAL300017861331	0	31	-1.0	-40.98	302.00	4.64	-36.34
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861332	0	38	-1.0	-59.34	340.42	2.19	-57.15
CCN1C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C([N+](=O)[O-])=N1	REAL300017861333	0	34	-1.0	-56.70	303.04	4.41	-52.29
CCN1C=C(S(=O)(=O)[N-]C2(CC(=O)[O-])CC2)C([N+](=O)[O-])=N1	REAL300017861333	1	33	-2.0	-121.70	307.75	4.30	-117.40
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(F)=C2[N+](=O)[O-])CC1	REAL300017861334	0	31	-1.0	-60.85	293.82	4.97	-55.88
O=C([O-])CC1([N-]S(=O)(=O)C2=CC=CC(F)=C2[N+](=O)[O-])CC1	REAL300017861334	1	30	-2.0	-122.40	293.79	4.87	-117.53
O=C([O-])CC1(NS(=O)(=O)C2=CC(F)=CC([N+](=O)[O-])=C2)CC1	REAL300017861335	0	31	-1.0	-51.01	296.03	4.43	-46.58
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(OCC(F)(F)F)C=C2)CC1	REAL300017861336	0	36	-1.0	-43.25	329.46	4.01	-39.24
O=C([O-])CC1(NS(=O)(=O)C2=CC(Br)=CC=C2[N+](=O)[O-])CC1	REAL300017861337	0	31	-1.0	-58.88	296.07	5.71	-53.17
O=C([O-])CC1([N-]S(=O)(=O)C2=CC(Br)=CC=C2[N+](=O)[O-])CC1	REAL300017861337	1	30	-2.0	-120.15	303.13	5.60	-114.55
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(OCC3=CC=CC=C3)C=C2)CC1	REAL300017861338	0	43	-1.0	-46.77	369.85	6.62	-40.15
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(F)=C1	REAL300017861339	0	37	-1.0	-64.68	323.93	0.28	-64.40
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(F)=C1	REAL300017861339	1	36	-2.0	-102.42	320.49	0.40	-102.02
CCC(=O)C1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861340	0	37	-1.0	-46.98	321.64	4.60	-42.38
CCOC(=O)N1CCN(S(=O)(=O)NC2(CC(=O)[O-])CC2)CC1	REAL300017861341	0	42	-1.0	-47.87	337.56	2.21	-45.66
COC1=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C2=CC=C(Cl)N=C2C=C1	REAL300017861342	0	38	-1.0	-56.56	340.46	4.88	-51.68
O=C([O-])CC1(NS(=O)(=O)C2=CN(CC3=CC=CC=C3)N=C2)CC1	REAL300017861343	0	39	-1.0	-46.08	344.77	4.87	-41.21
CC(C)CCN(CCC(C)C)S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861344	0	51	-1.0	-47.16	386.05	6.32	-40.84
COC(=O)C1=CC=C(Br)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861345	0	35	-1.0	-59.12	332.35	5.12	-54.00
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861346	0	37	-1.0	-52.72	331.81	-0.13	-52.85
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(S(=O)(=O)N3CCCC3)=C2)CC1	REAL300017861347	0	44	-1.0	-58.91	381.84	2.73	-56.18
CS(=O)(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1F	REAL300017861348	0	35	-1.0	-56.69	323.64	0.86	-55.83
COC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1Br	REAL300017861349	0	35	-1.0	-42.93	329.66	4.46	-38.47
CCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C2=CC=CC=C12	REAL300017861350	0	42	-1.0	-56.36	350.89	6.26	-50.10
CCOC1=CC=C(C)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861351	0	39	-1.0	-48.51	326.32	5.63	-42.88
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(N3C=NN=N3)=C2)CC1	REAL300017861352	0	34	-1.0	-67.11	308.33	3.77	-63.34
O=C([O-])CC1(NS(=O)(=O)C2=CN(C3=CC=CC=C3)N=C2)CC1	REAL300017861353	0	36	-1.0	-48.94	319.55	4.37	-44.57
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(Br)C([N+](=O)[O-])=C2)CC1	REAL300017861354	0	31	-1.0	-45.72	303.00	4.45	-41.27
CCOCCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861355	0	43	-1.0	-47.24	365.43	3.79	-43.45
CCCCCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861356	0	45	-1.0	-45.02	374.44	5.92	-39.10
O=C([O-])CC1(NS(=O)(=O)C2=C(Cl)C=CC=C2[N+](=O)[O-])CC1	REAL300017861357	0	31	-1.0	-61.91	292.53	5.84	-56.07
O=C([O-])CC1([N-]S(=O)(=O)C2=C(Cl)C=CC=C2[N+](=O)[O-])CC1	REAL300017861357	1	30	-2.0	-125.13	294.34	5.58	-119.55
COC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1F	REAL300017861358	0	35	-1.0	-44.24	317.94	4.01	-40.23
COC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C(Cl)C=C1Cl	REAL300017861359	0	35	-1.0	-51.39	322.29	4.66	-46.73
COC(=O)C1=CC=C(OC)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861360	0	39	-1.0	-54.01	324.40	4.37	-49.64
COC(=O)CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)S1	REAL300017861361	0	35	-1.0	-59.96	329.53	4.27	-55.69
COC(=O)C1=CSC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861362	0	32	-1.0	-50.92	305.03	3.47	-47.45
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861363	0	41	-1.0	-55.02	334.28	5.49	-49.53
COC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1Cl	REAL300017861364	0	35	-1.0	-43.12	325.92	4.37	-38.75
COC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1C	REAL300017861365	0	38	-1.0	-48.00	328.95	4.63	-43.37
COC(=O)C1=CC=C(F)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861366	0	35	-1.0	-49.17	307.79	3.89	-45.28
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC3=C2CCCC3)CC1	REAL300017861367	0	39	-1.0	-56.12	314.93	6.36	-49.76
O=C([O-])CC1(NS(=O)(=O)CC2=CC=CC=C2C(F)(F)F)CC1	REAL300017861368	0	35	-1.0	-50.71	308.92	5.23	-45.48
O=C([O-])CC1(NS(=O)(=O)C2=CN=CC(Br)=C2)CC1	REAL300017861369	0	28	-1.0	-42.97	273.91	2.31	-40.66
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(SC(F)(F)F)C=C2)CC1	REAL300017861370	0	33	-1.0	-54.16	316.03	5.47	-48.69
O=C([O-])CC1(NS(=O)(=O)C2=CN=C3NC(=O)NC(=O)C3=C2)CC1	REAL300017861371	0	34	-1.0	-44.20	309.29	-1.30	-45.50
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C2S1	REAL300017861372	0	43	-1.0	-53.32	369.46	5.52	-47.80
COC(=O)CC1(CS(=O)(=O)NC2(CC(=O)[O-])CC2)CC1	REAL300017861373	0	38	-1.0	-57.78	321.14	4.17	-53.61
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861374	0	34	-1.0	-54.42	316.11	3.61	-50.81
CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C(F)C=C1F	REAL300017861375	0	32	-1.0	-54.79	277.56	4.13	-50.66
COC1=CC(C)=C(Br)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861376	0	36	-1.0	-46.27	321.65	4.75	-41.52
CC(C)N1N=CC2=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=CC=C21	REAL300017861377	0	41	-1.0	-55.05	347.18	5.10	-49.95
CCCCCCN1C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(=O)NC1=O	REAL300017861378	0	47	-1.0	-43.63	394.11	4.65	-38.98
CCCCCCN1C=C(S(=O)(=O)[N-]C2(CC(=O)[O-])CC2)C(=O)NC1=O	REAL300017861378	1	46	-2.0	-127.75	396.88	4.21	-123.54
CC1=CN(C2=CC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C2F)N=C1	REAL300017861379	0	39	-1.0	-54.74	342.16	5.54	-49.20
COC(=O)C1=CC(OC)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)S1	REAL300017861380	0	36	-1.0	-55.81	337.49	3.45	-52.36
CCS(=O)(=O)NCCS(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861381	0	36	-1.0	-49.76	320.96	-1.81	-51.57
CC1=CC(F)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1F	REAL300017861382	0	32	-1.0	-44.41	276.26	4.18	-40.23
CC1=CC(Cl)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1[N+](=O)[O-]	REAL300017861383	0	34	-1.0	-44.53	301.03	5.11	-39.42
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(Br)O2)CC1	REAL300017861384	0	26	-1.0	-52.05	265.70	2.45	-49.60
O=C([O-])CC1([N-]S(=O)(=O)C2=CC=C(Br)O2)CC1	REAL300017861384	1	25	-2.0	-116.12	264.54	2.23	-113.89
CC1=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)OC2=CC=C(F)C=C12	REAL300017861385	0	35	-1.0	-47.36	308.14	5.06	-42.30
O=C([O-])CC1(NS(=O)(=O)C2=C(Cl)SC(Br)=C2)CC1	REAL300017861386	0	26	-1.0	-40.67	268.06	3.61	-37.06
O=C([O-])CC1([N-]S(=O)(=O)C2=C(Cl)SC(Br)=C2)CC1	REAL300017861386	1	25	-2.0	-109.81	287.91	3.73	-106.08
O=C([O-])CC1(NS(=O)(=O)C2=CC3=CC(F)=CC=C3S2)CC1	REAL300017861387	0	32	-1.0	-44.26	303.18	4.85	-39.41
O=C([O-])CC1(NS(=O)(=O)C2=CC3=CC(Cl)=CC=C3S2)CC1	REAL300017861388	0	32	-1.0	-43.99	313.49	5.30	-38.69
CC1=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C2=CC(Cl)=CC=C2S1	REAL300017861389	0	35	-1.0	-54.49	328.07	6.38	-48.11
O=C([O-])CC1(NS(=O)(=O)C2=CSC3=CC=C(Cl)C=C23)CC1	REAL300017861390	0	32	-1.0	-44.21	295.46	5.18	-39.03
O=C([O-])CC1(NS(=O)(=O)C2=C(Cl)C=CC3=CC=CC=C32)CC1	REAL300017861391	0	35	-1.0	-49.54	301.30	6.14	-43.40
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC3=CC=C(Cl)C=C32)CC1	REAL300017861392	0	35	-1.0	-59.35	317.49	6.50	-52.85
COC1=CC(Br)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1Cl	REAL300017861393	0	33	-1.0	-52.91	323.07	4.32	-48.59
CN1C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(=O)NCC(F)(F)F	REAL300017861394	0	40	-1.0	-47.83	363.82	2.20	-45.63
CCOC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CN1C	REAL300017861395	0	39	-1.0	-46.67	341.99	4.36	-42.31
CCOC(=O)C1CC2=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=CC=C2O1	REAL300017861396	0	43	-1.0	-48.47	371.11	5.75	-42.72
CS(=O)(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1F	REAL300017861397	0	35	-1.0	-52.45	322.70	1.05	-51.40
CS(=O)(=O)CC1=CC=C(Cl)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861398	0	38	-1.0	-54.37	334.65	3.19	-51.18
CN1N=CN=C1COC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861399	0	42	-1.0	-51.16	365.14	4.87	-46.29
CC1=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)SC2=CC=CC(F)=C12	REAL300017861400	0	35	-1.0	-54.76	319.11	5.86	-48.90
O=C([O-])CC1(NS(=O)(=O)CCNS(=O)(=O)C2=CC=CC=C2)CC1	REAL300017861401	0	40	-1.0	-47.88	357.11	0.50	-47.38
N#CC1=CC(F)=C(S(=O)(=O)[N-]C2(CC(=O)[O-])CC2)C(F)=C1	REAL300017861402	0	29	-2.0	-118.85	287.57	3.94	-114.91
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COC(=O)C1=CC(F)=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861415	0	35	-1.0	-57.26	310.35	5.15	-52.11
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NC(=O)COC1=CC=C(Cl)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861419	0	37	-1.0	-53.24	343.14	2.54	-50.70
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COC(=O)C1CCCCC1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861421	0	41	-1.0	-49.72	320.69	4.90	-44.82
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COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861433	0	37	-1.0	-56.07	330.50	6.02	-50.05
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COC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1F	REAL300017861438	0	33	-1.0	-44.28	293.32	2.88	-41.40
COCCOC1=CC=C(F)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861439	0	40	-1.0	-49.45	326.75	4.35	-45.10
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861440	0	43	-1.0	-61.49	374.80	4.93	-56.56
O=C([O-])CC1(NS(=O)(=O)C2=CC(Cl)=CC=C2OCC2CCC2)CC1	REAL300017861441	0	43	-1.0	-56.98	375.45	6.76	-50.22
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CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=CC=C2O1	REAL300017861443	0	44	-1.0	-46.85	382.29	6.01	-40.84
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861444	0	41	-1.0	-59.51	351.49	5.81	-53.70
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CC1=C(Cl)SC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861446	0	29	-1.0	-51.65	290.57	3.94	-47.71
COC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(F)=C1	REAL300017861447	0	33	-1.0	-58.05	279.69	2.89	-55.16
CC1=CC=C(C)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1[N+](=O)[O-]	REAL300017861448	0	37	-1.0	-55.81	312.83	6.31	-49.50
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CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(C)=C1[N+](=O)[O-]	REAL300017861450	0	39	-1.0	-47.89	346.19	6.49	-41.40
COC(=O)NC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861451	0	37	-1.0	-49.33	326.23	1.48	-47.85
O=C([O-])CC1(NS(=O)(=O)C2=CC3=CC=CC=C3OC2)CC1	REAL300017861452	0	35	-1.0	-48.39	303.38	3.75	-44.64
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CC(=O)NC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1Br	REAL300017861460	0	36	-1.0	-47.84	331.82	3.02	-44.82
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O=C([O-])CC1(NS(=O)(=O)C2=CC=CC=C2S(=O)(=O)NC2CC2)CC1	REAL300017861462	0	41	-1.0	-58.59	349.31	3.85	-54.74
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(S(=O)(=O)C(F)(F)F)C=C2)CC1	REAL300017861463	0	35	-1.0	-44.07	339.08	1.46	-42.61
COC1=C(F)C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1[N+](=O)[O-]	REAL300017861464	0	35	-1.0	-45.02	322.17	4.16	-40.86
COC(=O)NC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1[N+](=O)[O-]	REAL300017861465	0	39	-1.0	-49.13	348.45	2.77	-46.36
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(N3CCOC3=O)C([N+](=O)[O-])=C2)CC1	REAL300017861466	0	40	-1.0	-56.38	356.45	5.32	-51.06
COC(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(OC)=C1	REAL300017861467	0	39	-1.0	-46.33	336.77	4.26	-42.07
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861468	0	32	-1.0	-51.12	299.89	5.10	-46.02
CC1=CC(C)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1[N+](=O)[O-]	REAL300017861469	0	37	-1.0	-54.69	311.70	5.61	-49.08
O=C([O-])CC1(NS(=O)(=O)CC2=CC=CC3=CC=CN=C32)CC1	REAL300017861470	0	37	-1.0	-64.87	321.75	4.89	-59.98
CCS(=O)(=O)CCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861471	0	45	-1.0	-54.38	395.05	2.00	-52.38
O=C([O-])CC1(NS(=O)(=O)C2CCS(=O)(=O)CC2)CC1	REAL300017861472	0	35	-1.0	-65.66	299.79	-0.04	-65.70
CN1C(=O)N(C)C2=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=CC=C21	REAL300017861473	0	39	-1.0	-56.50	336.26	4.49	-52.01
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(N3C=NN=N3)C=C2)CC1	REAL300017861474	0	34	-1.0	-57.65	309.87	3.88	-53.77
COC1=CC(F)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(F)=C1	REAL300017861475	0	33	-1.0	-44.83	296.29	2.96	-41.87
COC1=CC(F)=C(S(=O)(=O)[N-]C2(CC(=O)[O-])CC2)C(F)=C1	REAL300017861475	1	32	-2.0	-126.56	296.26	2.85	-123.71
CCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(C)=C1	REAL300017861476	0	39	-1.0	-53.09	326.72	4.65	-48.44
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861477	0	37	-1.0	-55.75	334.21	-0.32	-56.07
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861478	0	38	-1.0	-57.77	330.39	5.17	-52.60
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC=C2OC(F)F)CC1	REAL300017861479	0	33	-1.0	-47.18	296.13	3.98	-43.20
CSC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861480	0	33	-1.0	-55.94	299.85	5.03	-50.91
CCCOC(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861481	0	41	-1.0	-45.41	356.72	5.71	-39.70
O=C([O-])CC1(NS(=O)(=O)C2=CC3=C(C=C2Br)OCCO3)CC1	REAL300017861482	0	35	-1.0	-54.40	318.89	3.52	-50.88
CCC(=O)NC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861483	0	39	-1.0	-51.49	336.09	2.96	-48.53
O=C([O-])CC1(NS(=O)(=O)CC2=CC=CC(C(F)(F)F)=C2)CC1	REAL300017861484	0	35	-1.0	-60.01	320.71	5.32	-54.69
CCN(CC1=CC=CC=C1)S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861485	0	40	-1.0	-52.37	321.75	5.40	-46.97
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(Cl)N=C2Cl)CC1	REAL300017861486	0	28	-1.0	-50.55	269.90	2.10	-48.45
O=C([O-])CC1([N-]S(=O)(=O)C2=CC=C(Cl)N=C2Cl)CC1	REAL300017861486	1	27	-2.0	-114.79	282.10	2.57	-112.22
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC3=C2OCCO3)CC1	REAL300017861487	0	35	-1.0	-50.18	280.83	3.15	-47.03
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC3=NC=CC=C23)CC1	REAL300017861488	0	34	-1.0	-55.59	297.34	4.20	-51.39
O=C([O-])CC1(NS(=O)(=O)C2=CC3=CC=C(OC(F)F)C=C3CC2)CC1	REAL300017861489	0	41	-1.0	-47.82	351.40	5.24	-42.58
O=C([O-])CC1(NS(=O)(=O)C2=CC(Br)=CC=C2F)CC1	REAL300017861490	0	29	-1.0	-44.10	274.36	3.86	-40.24
CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(F)(F)F	REAL300017861491	0	35	-1.0	-46.77	312.03	5.02	-41.75
O=C([O-])CC1(NS(=O)(=O)C2=CSC(C3=CC=C(F)C=C3)=N2)CC1	REAL300017861492	0	35	-1.0	-54.84	333.26	4.40	-50.44
CC1=NN(C)C2=NC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C12	REAL300017861493	0	37	-1.0	-47.38	323.86	3.17	-44.21
O=C([O-])CC1(NS(=O)(=O)CC2=CC=C(Br)C=C2F)CC1	REAL300017861494	0	32	-1.0	-60.12	305.87	5.24	-54.88
O=C([O-])CC1(NS(=O)(=O)CC2CCCN2C(=O)OCC2=CC=CC=C2)CC1	REAL300017861495	0	50	-1.0	-49.87	404.87	7.70	-42.17
CC1=NOC2=NC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C12	REAL300017861496	0	33	-1.0	-52.99	301.37	0.68	-52.31
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(CCCCl)C=C2)CC1	REAL300017861497	0	38	-1.0	-44.28	340.15	6.18	-38.10
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COC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C(C(=O)OC)S1	REAL300017861499	0	38	-1.0	-60.64	352.55	4.86	-55.78
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861500	0	35	-1.0	-60.08	310.08	5.14	-54.94
O=C([O-])CC1(NS(=O)(=O)CC2=CC=CC=C2Cl)CC1	REAL300017861501	0	32	-1.0	-47.07	294.34	4.61	-42.46
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(N3CCCS3(=O)=O)C=C2)CC1	REAL300017861502	0	41	-1.0	-66.36	355.20	1.84	-64.52
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=CN=C2S1	REAL300017861503	0	43	-1.0	-51.28	386.02	5.32	-45.96
O=C([O-])CC1(NS(=O)(=O)CC2=CC=C(OC(F)(F)F)C=C2)CC1	REAL300017861504	0	36	-1.0	-58.00	328.20	4.10	-53.90
O=C([O-])CC1(NS(=O)(=O)C2=CC(Br)=CC=C2Cl)CC1	REAL300017861505	0	29	-1.0	-43.38	277.63	4.13	-39.25
COC1=CC(OC)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1Br	REAL300017861506	0	37	-1.0	-48.40	333.44	3.56	-44.84
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=CN=C21	REAL300017861507	0	37	-1.0	-42.50	327.98	0.80	-41.70
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(COCC(F)(F)C(F)F)=C2)CC1	REAL300017861508	0	42	-1.0	-48.43	379.63	5.51	-42.92
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861509	0	34	-2.0	-102.05	309.12	5.03	-97.02
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(Br)C(C(=O)[O-])=C2)CC1	REAL300017861510	0	31	-2.0	-116.12	303.30	4.38	-111.74
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861511	0	38	-2.0	-96.31	343.52	2.48	-93.83
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861512	0	39	-2.0	-109.30	329.55	5.56	-103.74
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861513	0	38	-2.0	-109.70	332.88	4.89	-104.81
COC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1CC(=O)[O-]	REAL300017861514	0	38	-2.0	-105.74	337.53	4.01	-101.73
CC1=CC(C)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017861515	0	37	-2.0	-111.92	319.83	5.55	-106.37
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861516	0	35	-2.0	-112.15	310.11	3.05	-109.10
COC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC(C(=O)[O-])=C1OC	REAL300017861517	0	39	-2.0	-103.64	348.61	4.08	-99.56
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(N3CC(C(=O)[O-])CC3=O)C=C2)CC1	REAL300017861518	0	42	-2.0	-99.83	363.61	4.82	-95.01
CCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017861519	0	38	-2.0	-114.95	336.20	4.86	-110.09
O=C([O-])CC1(NS(=O)(=O)C2=C(Br)SC(C(=O)[O-])=C2)CC1	REAL300017861520	0	28	-2.0	-107.36	278.17	3.65	-103.71
O=C([O-])CC1(NS(=O)(=O)C2=CSC(C(=O)[O-])=C2)CC1	REAL300017861521	0	28	-2.0	-104.77	278.48	2.74	-102.03
CC1=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C(C(=O)[O-])O1	REAL300017861522	0	31	-2.0	-113.39	269.44	2.87	-110.52
O=C([O-])CC1(NS(=O)(=O)C2=CC3=C(OCCO3)C(C(=O)[O-])=C2)CC1	REAL300017861523	0	37	-2.0	-113.06	331.42	4.02	-109.04
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1F	REAL300017861524	0	41	-2.0	-101.37	366.81	5.14	-96.23
O=C([O-])COC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1Cl	REAL300017861525	0	35	-2.0	-98.98	333.11	4.90	-94.08
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1Cl	REAL300017861526	0	41	-2.0	-99.52	376.62	5.63	-93.89
CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1OCC(=O)[O-]	REAL300017861527	0	38	-2.0	-102.60	338.21	4.88	-97.72
CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1OCCCC(=O)[O-]	REAL300017861528	0	44	-2.0	-98.87	379.66	5.99	-92.88
O=C([O-])CC1(NS(=O)(=O)C2=CC(Cl)=C(Cl)C(C(=O)[O-])=C2)CC1	REAL300017861529	0	31	-2.0	-111.22	314.78	4.73	-106.49
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(=O)[O-])=CC(Cl)=C2Cl)CC1	REAL300017861530	0	31	-2.0	-101.45	300.07	4.49	-96.96
O=C([O-])CC1(NS(=O)(=O)C2=C(Br)C=C(C(=O)[O-])S2)CC1	REAL300017861531	0	28	-2.0	-103.43	295.79	3.72	-99.71
CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(C)=C1C(=O)[O-]	REAL300017861532	0	37	-2.0	-104.63	320.05	5.61	-99.02
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861533	0	34	-2.0	-97.37	304.54	4.92	-92.45
O=C([O-])CC1(NS(=O)(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300017861534	0	31	-2.0	-102.89	311.37	4.87	-98.02
O=C([O-])CC1(NS(=O)(=O)C2=CC(F)=CC(C(=O)[O-])=C2)CC1	REAL300017861535	0	31	-2.0	-101.82	296.49	4.32	-97.50
CC1=C(C(=O)[O-])C=C(Br)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861536	0	34	-2.0	-93.16	306.66	5.34	-87.82
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300017861537	0	31	-2.0	-96.42	282.78	4.38	-92.04
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300017861538	0	31	-2.0	-105.24	290.52	4.10	-101.14
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861539	0	34	-2.0	-103.24	317.90	5.41	-97.83
O=C([O-])CC1(NS(=O)(=O)C2=CC(Cl)=C(F)C(C(=O)[O-])=C2)CC1	REAL300017861540	0	31	-2.0	-113.74	307.81	4.41	-109.33
O=C([O-])CC1(NS(=O)(=O)C2=CC(F)=C(Cl)C(C(=O)[O-])=C2)CC1	REAL300017861541	0	31	-2.0	-110.47	305.46	4.33	-106.14
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1F	REAL300017861542	0	34	-2.0	-106.41	298.93	4.78	-101.63
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1Br	REAL300017861543	0	34	-2.0	-99.70	309.85	5.35	-94.35
CCOC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1F	REAL300017861544	0	38	-1.0	-44.20	339.79	4.94	-39.26
O=C([O-])CC1(NS(=O)(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3)CC1	REAL300017861545	0	37	-1.0	-57.99	322.25	4.19	-53.80
O=C([O-])CC1(NS(=O)(=O)C2=CC(F)=CC=C2Cl)CC1	REAL300017861546	0	29	-1.0	-43.89	262.73	3.56	-40.33
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861547	0	48	-1.0	-63.77	378.84	6.49	-57.28
O=C([O-])CC1(NS(=O)(=O)CC2=C(Cl)C=CC=C2Cl)CC1	REAL300017861548	0	32	-1.0	-47.45	308.40	5.16	-42.29
N#CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(Cl)=C1	REAL300017861549	0	30	-1.0	-54.39	275.18	4.21	-50.18
CC(=O)NC1=CC(F)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1Cl	REAL300017861550	0	36	-1.0	-50.50	319.80	2.95	-47.55
CC1CC2=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=CC=C2O1	REAL300017861551	0	37	-1.0	-46.51	315.56	3.94	-42.57
COC1=CC(Cl)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1Cl	REAL300017861552	0	33	-1.0	-44.45	301.83	3.35	-41.10
CCC1=CC=CC(CC)=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861553	0	41	-1.0	-53.74	316.14	6.93	-46.81
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861554	0	41	-1.0	-57.32	347.19	2.53	-54.79
COC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CS1	REAL300017861555	0	32	-1.0	-47.88	306.01	3.07	-44.81
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861556	0	38	-1.0	-61.07	339.92	6.13	-54.94
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(OC3=CC=CC(Cl)=C3)C=C2)CC1	REAL300017861557	0	40	-1.0	-46.62	364.21	6.73	-39.89
O=C([O-])CC1(NS(=O)(=O)C2=CSC(C3=CC=CC=C3)=N2)CC1	REAL300017861558	0	35	-1.0	-57.04	327.41	4.36	-52.68
O=C([O-])CC1(NS(=O)(=O)C2=CSC(C3=CC=C(Cl)C=C3)=N2)CC1	REAL300017861559	0	35	-1.0	-54.50	343.58	4.85	-49.65
COC(=O)C1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1C	REAL300017861560	0	38	-1.0	-55.09	324.95	4.88	-50.21
O=C([O-])CC1(NS(=O)(=O)C2=CC(Br)=CC([N+](=O)[O-])=C2)CC1	REAL300017861561	0	31	-1.0	-50.76	310.92	4.98	-45.78
COC1=C(F)C=C(Br)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861562	0	33	-1.0	-51.04	313.39	4.52	-46.52
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861563	0	41	-1.0	-54.42	341.16	4.27	-50.15
CCOC(=O)N1CCC(S(=O)(=O)NC2(CC(=O)[O-])CC2)CC1	REAL300017861564	0	43	-1.0	-49.86	339.31	3.00	-46.86
CC1=NC(C2=CC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C2)=CO1	REAL300017861565	0	38	-1.0	-48.79	334.98	2.40	-46.39
O=C([O-])CC1(NS(=O)(=O)C2=CN=C(Cl)C(Cl)=C2)CC1	REAL300017861566	0	28	-1.0	-47.72	286.92	2.65	-45.07
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3OCCCC3=C2)CC1	REAL300017861567	0	37	-1.0	-46.33	311.81	3.91	-42.42
COC1=CC=C(Cl)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861568	0	33	-1.0	-46.88	285.82	2.81	-44.07
COC(=O)C1=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C2=CC=CC=C2S1	REAL300017861569	0	38	-1.0	-58.41	342.21	6.52	-51.89
O=C([O-])CC1(NS(=O)(=O)C2CCN(C(=O)OCC3=CC=CC=C3)CC2)CC1	REAL300017861570	0	50	-1.0	-50.26	399.22	6.05	-44.21
O=C([O-])CC1(NS(=O)(=O)C2CCCN(C(=O)OCC3=CC=CC=C3)C2)CC1	REAL300017861571	0	50	-1.0	-53.60	401.35	6.31	-47.29
COC(=O)CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861572	0	38	-1.0	-47.17	335.56	4.78	-42.39
CC1=CC=C(N2C=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=N2)C=C1	REAL300017861573	0	39	-1.0	-48.77	340.95	5.05	-43.72
O=C([O-])CC1(NS(=O)(=O)[C@@H]2CCN(C(=O)OCC3=CC=CC=C3)C2)CC1	REAL300017861574	0	47	-1.0	-54.41	397.86	5.58	-48.83
O=C([O-])CC1(NS(=O)(=O)[C@H]2CCN(C(=O)OCC3=CC=CC=C3)C2)CC1	REAL300017861575	0	47	-1.0	-58.38	385.47	5.63	-52.75
O=C([O-])CC1(NS(=O)(=O)C2CN(C(=O)OCC3=CC=CC=C3)C2)CC1	REAL300017861576	0	44	-1.0	-59.28	379.84	4.88	-54.40
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)S1	REAL300017861577	0	31	-1.0	-52.14	299.73	4.04	-48.10
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C21	REAL300017861578	0	40	-1.0	-69.47	335.29	4.60	-64.87
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(Cl)=C2Br)CC1	REAL300017861579	0	29	-1.0	-52.30	280.46	4.70	-47.60
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(Cl)C(Br)=C2)CC1	REAL300017861580	0	29	-1.0	-39.85	294.74	4.40	-35.45
COC1=CC(C)=CC(C)=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861581	0	39	-1.0	-45.39	314.72	4.56	-40.83
COC(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1F	REAL300017861582	0	35	-1.0	-44.14	317.91	4.01	-40.13
COC1=CC=C(Cl)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861583	0	33	-1.0	-48.00	286.63	4.24	-43.76
N#CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1Br	REAL300017861584	0	30	-1.0	-41.96	299.09	4.21	-37.75
COC1=CC(C)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1Cl	REAL300017861585	0	36	-1.0	-54.84	318.39	4.28	-50.56
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)S1	REAL300017861586	0	35	-1.0	-49.69	337.32	4.62	-45.07
CC(=O)NC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1F	REAL300017861587	0	36	-1.0	-47.63	318.71	2.40	-45.23
COC1=CC(Cl)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1OC	REAL300017861588	0	37	-1.0	-46.54	312.85	3.02	-43.52
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(OC(F)F)C(F)=C2)CC1	REAL300017861589	0	33	-1.0	-45.87	303.02	3.15	-42.72
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C(F)(F)F)C(F)=C2)CC1	REAL300017861590	0	32	-1.0	-44.29	301.93	4.57	-39.72
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C	REAL300017861591	0	40	-1.0	-46.93	350.37	0.23	-46.70
CCOC(=O)C1=CC2=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=CC=C2S1	REAL300017861592	0	41	-1.0	-54.58	371.09	6.60	-47.98
COC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(Br)=C1	REAL300017861593	0	33	-1.0	-50.59	292.76	3.53	-47.06
CS(=O)(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=N1	REAL300017861594	0	34	-1.0	-58.21	315.36	-1.06	-59.27
CC1=CC2=C(C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1)OCO2	REAL300017861595	0	35	-1.0	-54.90	300.92	3.07	-51.83
O=C([O-])CC1(NS(=O)(=O)C2=CC3=CC(Br)=CC=C3OC2)CC1	REAL300017861596	0	35	-1.0	-54.57	325.19	5.00	-49.57
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861597	0	35	-1.0	-53.20	311.18	4.70	-48.50
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(Cl)C=C2Cl)CC1	REAL300017861598	0	29	-1.0	-42.18	273.02	4.00	-38.18
CC1=CC(F)=CC(C)=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861599	0	35	-1.0	-48.99	287.13	4.89	-44.10
O=C([O-])CC1(NS(=O)(=O)C2=CC(Cl)=CC=C2Br)CC1	REAL300017861600	0	29	-1.0	-53.34	294.35	4.99	-48.35
COC1=CC2=C(C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1)OCC(=O)N2	REAL300017861601	0	39	-1.0	-50.78	320.41	0.95	-49.83
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC3=NSN=C32)CC1	REAL300017861602	0	30	-1.0	-48.08	273.05	1.88	-46.20
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(Br)=C2F)CC1	REAL300017861603	0	29	-1.0	-58.11	271.45	4.04	-54.07
COC(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1OC	REAL300017861604	0	39	-1.0	-47.29	339.68	4.22	-43.07
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861605	0	33	-1.0	-59.22	311.23	0.95	-58.27
CC1(C)CC2=CC=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=C2O1	REAL300017861606	0	40	-1.0	-62.33	325.20	5.17	-57.16
N#CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1C(F)(F)F	REAL300017861607	0	33	-1.0	-45.40	314.21	4.69	-40.71
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(=O)[O-])=C(Cl)C=C2Cl)CC1	REAL300017861608	0	31	-2.0	-102.68	297.45	4.42	-98.26
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861609	0	35	-2.0	-117.15	298.08	4.28	-112.87
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(O)C(C(=O)[O-])=C2)CC1	REAL300017861610	0	32	-2.0	-121.79	294.87	2.11	-119.68
O=C([O-])C=CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861611	0	35	-2.0	-101.75	318.51	5.18	-96.57
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2Br)CC1	REAL300017861612	0	31	-2.0	-103.39	302.95	4.92	-98.47
O=C([O-])CCC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861613	0	37	-2.0	-99.84	330.64	5.48	-94.36
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2F)CC1	REAL300017861614	0	31	-2.0	-107.24	278.06	4.05	-103.19
O=C([O-])CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861615	0	34	-2.0	-101.61	309.24	4.68	-96.93
COC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017861616	0	35	-2.0	-126.79	314.33	3.95	-122.84
O=C([O-])COC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861617	0	35	-2.0	-102.28	318.14	4.18	-98.10
O=C([O-])COC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1F	REAL300017861618	0	35	-2.0	-100.34	323.30	4.41	-95.93
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300017861619	0	31	-2.0	-98.40	278.61	4.16	-94.24
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C(=O)[O-])C(Cl)=C2)CC1	REAL300017861620	0	31	-2.0	-102.61	298.48	4.47	-98.14
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861621	0	34	-2.0	-113.20	298.20	4.78	-108.42
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861622	0	39	-2.0	-98.07	350.79	5.29	-92.78
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)CC1	REAL300017861623	0	31	-2.0	-99.19	287.73	3.86	-95.33
O=C([O-])CC1([N-]S(=O)(=O)C2=CC(C(=O)[O-])=CC(F)=C2F)CC1	REAL300017861623	1	30	-3.0	-185.30	300.62	4.16	-181.14
CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC(C(=O)[O-])=C1C	REAL300017861624	0	37	-2.0	-123.45	323.68	5.24	-118.21
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300017861625	0	33	-2.0	-96.69	318.27	4.93	-91.76
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(=O)[O-])=C(F)C=C2Br)CC1	REAL300017861626	0	31	-2.0	-101.73	307.35	4.93	-96.80
COC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C(Cl)C=C1C(=O)[O-]	REAL300017861627	0	35	-2.0	-107.99	309.83	4.44	-103.55
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C(=O)[O-])C(Br)=C2)CC1	REAL300017861628	0	31	-2.0	-102.08	302.23	4.57	-97.51
CC1=C(Br)C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017861629	0	34	-2.0	-97.06	322.39	5.18	-91.88
CC1=C(Br)C=C(C(=O)[O-])C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861630	0	34	-2.0	-103.48	321.94	5.50	-97.98
CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC(C(=O)[O-])=C1F	REAL300017861631	0	34	-2.0	-103.64	314.83	4.93	-98.71
CC1=CC(F)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017861632	0	34	-2.0	-109.51	298.10	4.66	-104.85
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1Cl	REAL300017861633	0	34	-2.0	-104.77	301.54	4.95	-99.82
CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC(C(=O)[O-])=C1Cl	REAL300017861634	0	34	-2.0	-101.38	321.40	5.23	-96.15
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861635	0	34	-2.0	-93.02	302.09	5.23	-87.79
COC1=CC(Cl)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017861636	0	35	-2.0	-115.78	309.83	4.44	-111.34
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2OC(F)(F)F)CC1	REAL300017861637	0	35	-2.0	-104.77	326.29	5.08	-99.69
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2[N+](=O)[O-])CC1	REAL300017861638	0	33	-2.0	-94.44	304.24	5.90	-88.54
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300017861639	0	28	-2.0	-106.22	278.48	3.04	-103.18
O=C([O-])CC1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861640	0	34	-2.0	-112.40	309.20	4.67	-107.73
O=C([O-])CC1(NS(=O)(=O)C2=CC=C([N+](=O)[O-])C(C(=O)[O-])=C2)CC1	REAL300017861641	0	33	-2.0	-116.57	310.60	5.07	-111.50
CC1=CC(C)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(C)=C1CC(=O)[O-]	REAL300017861642	0	43	-2.0	-104.45	340.61	6.75	-97.70
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2[N+](=O)[O-])CC1	REAL300017861643	0	33	-2.0	-108.60	312.99	5.94	-102.66
CC(C)(C)C1=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C(C(=O)[O-])S1	REAL300017861644	0	40	-2.0	-120.85	323.00	5.79	-115.06
CC1=C(Cl)C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017861645	0	34	-2.0	-96.88	318.37	5.09	-91.79
CC1=C(F)C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(=O)[O-]	REAL300017861646	0	34	-2.0	-95.83	309.69	4.70	-91.13
O=C([O-])CC1(NS(=O)(=O)C2=CC3=CC=CC=C3C(C(=O)[O-])=C2)CC1	REAL300017861647	0	37	-2.0	-115.22	328.91	6.30	-108.92
N#CC1=C(Cl)C=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861648	0	30	-1.0	-52.99	290.26	4.48	-48.51
COC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(=O)N(C)C	REAL300017861649	0	43	-1.0	-51.40	361.61	2.83	-48.57
CC1CC2=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=CC(Cl)=C2O1	REAL300017861650	0	37	-1.0	-43.90	332.34	4.43	-39.47
CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1[N+](=O)[O-]	REAL300017861651	0	34	-1.0	-43.92	302.17	4.70	-39.22
CCOC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC([N+](=O)[O-])=C1C	REAL300017861652	0	43	-1.0	-45.40	373.21	6.01	-39.39
CC1=CC=C(Br)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861653	0	32	-1.0	-55.41	299.04	5.13	-50.28
COC(=O)C1=COC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861654	0	32	-1.0	-55.36	300.99	2.45	-52.91
COC(=O)C1=COC(S(=O)(=O)[N-]C2(CC(=O)[O-])CC2)=C1	REAL300017861654	1	31	-2.0	-119.99	299.81	1.89	-118.10
COC1=CC=CC=C1N1C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=N1	REAL300017861655	0	40	-1.0	-56.84	347.76	4.34	-52.50
O=C([O-])CC1(NS(=O)(=O)C2=CN=C3C=CSC3=C2)CC1	REAL300017861656	0	31	-1.0	-53.04	293.61	3.19	-49.85
CC(=O)N(C)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861657	0	39	-1.0	-51.02	331.97	3.76	-47.26
CC(=O)NC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1C	REAL300017861658	0	39	-1.0	-62.22	331.18	3.28	-58.94
O=C([O-])CC1(NS(=O)(=O)CC2=NOC3=CC=CC=C32)CC1	REAL300017861659	0	34	-1.0	-49.99	304.22	3.50	-46.49
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC3=C2NC(=O)CO3)CC1	REAL300017861660	0	35	-1.0	-58.69	307.29	1.40	-57.29
CN1CCCC2=CC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C21	REAL300017861661	0	41	-1.0	-50.29	331.95	4.06	-46.23
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C(F)(F)F)N=C2)CC1	REAL300017861662	0	31	-1.0	-45.44	293.08	2.82	-42.62
CC1=CC=C(Cl)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861663	0	32	-1.0	-45.42	277.74	4.17	-41.25
COC1=CC=CC(OC)=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861664	0	37	-1.0	-50.38	312.35	3.86	-46.52
CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CN=C1Cl	REAL300017861665	0	31	-1.0	-42.27	289.28	2.46	-39.81
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3NC(=O)C=CC3=C2)CC1	REAL300017861666	0	35	-1.0	-47.07	309.76	2.21	-44.86
O=C([O-])CC1(NS(=O)(=O)C2=CSC([N+](=O)[O-])=C2)CC1	REAL300017861667	0	28	-1.0	-39.58	279.48	2.91	-36.67
CC(C)(C)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)S1	REAL300017861668	0	38	-1.0	-55.69	331.55	5.15	-50.54
COC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC(OC)=C1	REAL300017861669	0	37	-1.0	-56.35	320.60	2.31	-54.04
N#CC1=CC=C(Cl)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861670	0	30	-1.0	-44.50	277.17	3.89	-40.61
CN1C=NC2=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=CC=C21	REAL300017861671	0	35	-1.0	-61.04	304.73	4.91	-56.13
CC1=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C2=NC=CC=C2C=C1	REAL300017861672	0	37	-1.0	-50.15	311.73	5.21	-44.94
CCC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1CC	REAL300017861673	0	41	-1.0	-46.76	334.66	6.07	-40.69
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861674	0	37	-1.0	-47.78	308.91	5.47	-42.31
CC1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1Cl	REAL300017861675	0	32	-1.0	-45.73	274.90	4.08	-41.65
COC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C(C)O1	REAL300017861676	0	35	-1.0	-50.60	295.83	2.73	-47.87
NC1=NC=C(Cl)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861677	0	30	-1.0	-49.75	282.28	1.20	-48.55
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC=C2C2=CC=NO2)CC1	REAL300017861678	0	35	-1.0	-62.32	310.36	5.59	-56.73
COC(=O)C1=NSC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861679	0	31	-1.0	-56.06	279.81	2.33	-53.73
COC(=O)C1=C(S(=O)(=O)[N-]C2(CC(=O)[O-])CC2)SC=N1	REAL300017861680	0	30	-2.0	-121.02	294.35	1.86	-119.16
COC(=O)C1=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)SC=N1	REAL300017861680	1	31	-1.0	-56.46	282.78	1.60	-54.86
CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC(C)=C1F	REAL300017861681	0	35	-1.0	-51.44	308.55	5.03	-46.41
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3CCNC(=O)C3=C2)CC1	REAL300017861682	0	37	-1.0	-66.08	321.20	2.15	-63.93
O=C([O-])CC1(NS(=O)(=O)N2CCC3(CC2)OCCO3)CC1	REAL300017861683	0	40	-1.0	-46.17	321.78	1.80	-44.37
COC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CN1C	REAL300017861684	0	36	-1.0	-46.53	320.15	3.44	-43.09
CC(C)C(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861685	0	40	-1.0	-47.84	341.20	5.16	-42.68
O=C([O-])CC1(NS(=O)(=O)CC2=CC(Cl)=CC=C2F)CC1	REAL300017861686	0	32	-1.0	-58.81	303.90	4.87	-53.94
O=C([O-])CC1(NS(=O)(=O)CC2=CC=C(F)C(Cl)=C2)CC1	REAL300017861687	0	32	-1.0	-58.52	304.57	4.89	-53.63
O=C([O-])CC1(NS(=O)(=O)C2=C(F)C=CC=C2Cl)CC1	REAL300017861688	0	29	-1.0	-61.56	275.60	4.73	-56.83
O=C([O-])CC1([N-]S(=O)(=O)C2=C(F)C=CC=C2Cl)CC1	REAL300017861688	1	28	-2.0	-126.87	274.84	4.01	-122.86
COC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CN=C1Cl	REAL300017861689	0	32	-1.0	-43.21	298.42	1.40	-41.81
N#CC1=CC=C(F)C(CS(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861690	0	33	-1.0	-61.07	308.02	4.75	-56.32
COC(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=N1	REAL300017861691	0	34	-1.0	-51.48	312.35	2.53	-48.95
O=C([O-])CC1(NS(=O)(=O)C2=C(Cl)C=CN=C2Cl)CC1	REAL300017861692	0	28	-1.0	-54.06	276.39	3.08	-50.98
O=C([O-])CC1([N-]S(=O)(=O)C2=C(Cl)C=CN=C2Cl)CC1	REAL300017861692	1	27	-2.0	-115.63	279.38	2.92	-112.71
COC1=CC(C#N)=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861693	0	34	-1.0	-42.10	301.89	4.42	-37.68
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861694	0	35	-1.0	-53.42	333.12	4.87	-48.55
O=C([O-])CC1(NS(=O)(=O)C2=CC3=C(C=C2Cl)NC(=O)O3)CC1	REAL300017861695	0	32	-1.0	-53.13	288.63	0.99	-52.14
CCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=N1	REAL300017861696	0	35	-1.0	-51.35	310.65	1.31	-50.04
CS(=O)(=O)CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861697	0	38	-1.0	-54.67	343.63	1.54	-53.13
CC(=O)NC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1F	REAL300017861698	0	36	-1.0	-47.22	319.13	2.40	-44.82
CC(=O)N1CCCC2=CC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C21	REAL300017861699	0	43	-1.0	-56.14	349.88	4.72	-51.42
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861700	0	35	-1.0	-50.53	315.22	5.37	-45.16
CCN(CC)S(=O)(=O)C1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861701	0	46	-1.0	-61.67	386.41	2.92	-58.75
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861702	0	39	-1.0	-60.62	335.48	1.02	-59.60
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C2CC1	REAL300017861703	0	46	-1.0	-48.96	371.52	5.22	-43.74
COC(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(F)(F)F	REAL300017861704	0	38	-1.0	-43.44	342.55	4.97	-38.47
CC(C)C1=CC=C(Cl)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861705	0	38	-1.0	-45.40	316.55	5.42	-39.98
O=C([O-])CC1(NS(=O)(=O)C2=CSC3=CC=CC=C23)CC1	REAL300017861706	0	32	-1.0	-42.83	288.49	4.85	-37.98
O=C([O-])CC1(NS(=O)(=O)C2=CC(Cl)=CC=C2C(F)(F)F)CC1	REAL300017861707	0	32	-1.0	-52.30	302.33	5.46	-46.84
COCCNC(=O)C1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861708	0	43	-1.0	-48.38	370.09	1.52	-46.86
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861709	0	42	-1.0	-53.86	346.26	5.29	-48.57
CCOC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1C	REAL300017861710	0	41	-1.0	-48.30	350.81	5.55	-42.75
CCOC(=O)CC1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861711	0	41	-1.0	-51.96	357.37	5.69	-46.27
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1OC	REAL300017861712	0	40	-1.0	-58.25	353.37	3.69	-54.56
CCOC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C(F)C=C1C	REAL300017861713	0	41	-1.0	-45.50	342.02	5.59	-39.91
O=C([O-])CC1(NS(=O)(=O)CCC2=CC=CC(Cl)=C2)CC1	REAL300017861714	0	35	-1.0	-56.87	320.43	5.61	-51.26
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861715	0	38	-1.0	-48.95	329.66	4.81	-44.14
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(C3=CC=CC=C3)=C2)CC1	REAL300017861716	0	39	-1.0	-46.40	332.75	6.74	-39.66
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861717	0	43	-1.0	-50.16	377.76	1.13	-49.03
O=C([O-])CC1(NS(=O)(=O)CC2=CC=CC=C2Br)CC1	REAL300017861718	0	32	-1.0	-46.67	297.57	4.71	-41.96
CCOC(=O)C(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CN1C	REAL300017861719	0	41	-1.0	-45.42	360.99	4.56	-40.86
O=C([O-])CC1(NS(=O)(=O)C2=C(F)C=CC=C2OC(F)(F)F)CC1	REAL300017861720	0	33	-1.0	-44.37	306.04	4.30	-40.07
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C(F)F)C=C2)CC1	REAL300017861721	0	32	-1.0	-45.77	290.81	4.20	-41.57
CC1=NC(Cl)=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861722	0	31	-1.0	-47.34	277.75	2.69	-44.65
CC1=NC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C(Br)N1C	REAL300017861723	0	32	-1.0	-60.32	302.67	3.09	-57.23
CC1=NC(S(=O)(=O)[N-]C2(CC(=O)[O-])CC2)=C(Br)N1C	REAL300017861723	1	31	-2.0	-131.41	302.38	2.84	-128.57
O=C([O-])CC1(NS(=O)(=O)C2=CN=CC([N+](=O)[O-])=C2)CC1	REAL300017861724	0	30	-1.0	-41.15	280.96	2.36	-38.79
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861725	0	42	-1.0	-45.20	353.94	4.25	-40.95
COC(=O)C1=CC(Br)=C(S(=O)(=O)[N-]C2(CC(=O)[O-])CC2)S1	REAL300017861726	0	31	-2.0	-109.92	324.74	4.00	-105.92
COC(=O)C1=CC(Br)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)S1	REAL300017861726	1	32	-1.0	-42.79	322.99	3.80	-38.99
COC(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(F)=C1	REAL300017861727	0	35	-1.0	-44.83	307.69	3.90	-40.93
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861728	0	40	-1.0	-53.62	339.69	3.23	-50.39
CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(=O)OC(C)C	REAL300017861729	0	44	-1.0	-48.92	371.05	6.26	-42.66
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861730	0	41	-1.0	-54.03	362.28	2.55	-51.48
COCCOC1=C(Cl)C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1Cl	REAL300017861731	0	40	-1.0	-50.62	377.43	4.30	-46.32
COC(=O)C1(CS(=O)(=O)NC2(CC(=O)[O-])CC2)CCCC1	REAL300017861732	0	41	-1.0	-65.93	332.41	4.68	-61.25
COCC1=CC(Cl)=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861733	0	36	-1.0	-53.84	333.41	3.93	-49.91
CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1C(F)(F)F	REAL300017861734	0	35	-1.0	-43.00	312.03	5.01	-37.99
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(OC3=CC=C(Cl)C=C3)C=C2)CC1	REAL300017861735	0	40	-1.0	-44.42	365.12	6.75	-37.67
COC(=O)CC1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861736	0	38	-1.0	-52.09	335.51	4.77	-47.32
O=C([O-])CC1(NS(=O)(=O)CCC2=CC=CC=C2Br)CC1	REAL300017861737	0	35	-1.0	-57.80	319.84	5.54	-52.26
COC(=O)C1(CS(=O)(=O)NC2(CC(=O)[O-])CC2)CCC1	REAL300017861738	0	38	-1.0	-61.35	314.63	4.80	-56.55
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C(F)(F)F)S2)CC1	REAL300017861739	0	29	-1.0	-51.01	288.67	3.80	-47.21
CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1I	REAL300017861740	0	32	-1.0	-45.47	302.95	5.14	-40.33
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861741	0	42	-1.0	-57.77	371.46	4.08	-53.69
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861742	0	45	-1.0	-57.32	393.33	5.00	-52.32
COC(=O)C1(CS(=O)(=O)NC2(CC(=O)[O-])CC2)CCCCC1	REAL300017861743	0	44	-1.0	-64.20	341.90	5.68	-58.52
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861744	0	37	-1.0	-46.00	328.85	4.34	-41.66
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C2(CC(=O)[O-])CC2)=N1	REAL300017861745	0	30	-2.0	-133.14	287.50	2.46	-130.68
CN1C=C([N+](=O)[O-])C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=N1	REAL300017861745	1	31	-1.0	-63.02	273.98	1.94	-61.08
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)NC1(CC(=O)[O-])CC1)=C2	REAL300017861746	0	42	-1.0	-57.97	356.26	7.41	-50.56
O=C([O-])CC1(NS(=O)(=O)CC2=CC=CC(Cl)=C2Br)CC1	REAL300017861747	0	32	-1.0	-58.73	314.71	5.29	-53.44
O=C([O-])CC1(NS(=O)(=O)CC2=CC=CC(F)=C2Br)CC1	REAL300017861748	0	32	-1.0	-59.46	305.59	4.88	-54.58
COC1=CC=C(Br)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1F	REAL300017861749	0	33	-1.0	-50.16	305.45	3.59	-46.57
COC1=CC=C(Br)C(S(=O)(=O)[N-]C2(CC(=O)[O-])CC2)=C1F	REAL300017861749	1	32	-2.0	-122.68	309.58	3.71	-118.97
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861750	0	39	-1.0	-43.38	333.23	5.76	-37.62
O=C([O-])CC1(NS(=O)(=O)C=CC2=CC=CC=C2Cl)CC1	REAL300017861751	0	33	-1.0	-56.10	306.92	5.30	-50.80
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(=O)[O-])=C(F)C(F)=C2F)CC1	REAL300017861752	0	31	-2.0	-96.90	289.15	4.22	-92.68
O=C([O-])CC1([N-]S(=O)(=O)C2=CC(C(=O)[O-])=C(F)C(F)=C2F)CC1	REAL300017861752	1	30	-3.0	-178.06	303.42	3.89	-174.17
CC1=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C(C(N)=O)O1	REAL300017861753	0	33	-1.0	-53.30	277.52	-1.22	-54.52
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1OC	REAL300017861754	0	42	-2.0	-108.54	365.71	5.02	-103.52
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861755	0	35	-2.0	-107.47	309.51	4.60	-102.87
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(C(=O)[O-])=C2F)CC1	REAL300017861756	0	31	-2.0	-107.53	279.64	3.77	-103.76
O=C([O-])CC1(NS(=O)(=O)CC2=NOC3=C2CCCC3)CC1	REAL300017861757	0	38	-1.0	-62.71	320.36	4.32	-58.39
O=C([O-])CC1(NS(=O)(=O)C2=CSC=C2C(F)F)CC1	REAL300017861758	0	29	-1.0	-57.60	264.17	3.62	-53.98
O=C([O-])CC1(NS(=O)(=O)CCC2=CC=CC(F)=C2)CC1	REAL300017861759	0	35	-1.0	-57.31	310.11	5.16	-52.15
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861760	0	45	-1.0	-51.74	372.52	6.50	-45.24
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC3=CC=NC=C32)CC1	REAL300017861761	0	34	-1.0	-59.50	294.22	4.15	-55.35
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=CC=C21	REAL300017861762	0	49	-1.0	-54.30	382.72	5.70	-48.60
COC(=O)C1=CN(C)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861763	0	36	-1.0	-55.71	318.13	4.23	-51.48
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C21	REAL300017861764	0	43	-1.0	-47.27	353.10	3.59	-43.68
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3CCN(C(=O)C4CC4)C3=C2)CC1	REAL300017861765	0	44	-1.0	-70.01	367.15	6.23	-63.78
CCC(=O)N1CCC2=CC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C21	REAL300017861766	0	43	-1.0	-69.53	357.29	5.51	-64.02
CSC1=CC=C(OC2=CC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C2)C=C1	REAL300017861767	0	44	-1.0	-46.49	388.69	7.22	-39.27
O=C([O-])CC1(NS(=O)(=O)C2=CC=NN2CC2CCC2)CC1	REAL300017861768	0	39	-1.0	-47.06	307.91	4.21	-42.85
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(=O)[O-])=CC(C(=O)[O-])=C2)CC1	REAL300017861769	0	33	-3.0	-171.81	318.49	4.81	-167.00
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861770	0	35	-2.0	-103.70	304.15	3.15	-100.55
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2[O-])CC1	REAL300017861771	0	31	-3.0	-190.11	278.28	3.23	-186.88
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=C2O)CC1	REAL300017861771	1	32	-2.0	-114.35	279.22	2.87	-111.48
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300017861772	0	30	-2.0	-101.25	285.91	2.36	-98.89
CC1=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(C(=O)[O-])=NN1	REAL300017861773	0	31	-2.0	-121.07	278.69	1.80	-119.27
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861774	0	34	-2.0	-110.60	305.85	5.03	-105.57
O=C([O-])CC1(NS(=O)(=O)C2=C(Cl)OC(C(=O)[O-])=C2)CC1	REAL300017861775	0	28	-2.0	-97.06	271.60	2.91	-94.15
O=C([O-])CC1(NS(=O)(=O)C2=CN=C(C3=CC=CC=C3)S2)CC1	REAL300017861776	0	35	-1.0	-54.56	325.73	4.42	-50.14
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3NC(=O)COC3=C2)CC1	REAL300017861777	0	35	-1.0	-49.08	308.26	0.73	-48.35
O=C([O-])CC1([N-]S(=O)(=O)C2=C(Br)C=CO2)CC1	REAL300017861778	0	25	-2.0	-117.22	262.41	2.14	-115.08
O=C([O-])CC1(NS(=O)(=O)C2=C(Br)C=CO2)CC1	REAL300017861778	1	26	-1.0	-43.02	260.22	2.30	-40.72
COC1=C(F)C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1F	REAL300017861779	0	33	-1.0	-49.14	302.34	3.12	-46.02
COC1=CC(F)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1F	REAL300017861780	0	33	-1.0	-45.26	288.68	2.60	-42.66
CCCCCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(C)C	REAL300017861781	0	54	-1.0	-46.01	433.06	7.94	-38.07
COC1=CC(C(C)C)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C	REAL300017861782	0	45	-1.0	-56.02	360.62	5.76	-50.26
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861783	0	39	-1.0	-48.41	330.18	5.03	-43.38
CCOCCOC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C(C)C	REAL300017861784	0	52	-1.0	-49.10	423.03	5.99	-43.11
CC1CC2=CC=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=C2O1	REAL300017861785	0	37	-1.0	-46.94	312.19	4.39	-42.55
CC(C)(C)C1=NC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)S1	REAL300017861786	0	37	-1.0	-54.45	326.33	3.50	-50.95
N#CC1(C2=CC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C2)CC1	REAL300017861787	0	37	-1.0	-58.65	329.85	5.91	-52.74
COC1=C(F)C=CC(F)=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861788	0	33	-1.0	-57.86	302.25	4.18	-53.68
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-]C1(CC(=O)[O-])CC1	REAL300017861788	1	32	-2.0	-121.31	300.63	4.11	-117.20
CC1=C(Br)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C(C)S1	REAL300017861789	0	32	-1.0	-50.28	303.94	4.75	-45.53
CC1=CC(Cl)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(Br)=C1	REAL300017861790	0	32	-1.0	-53.55	310.42	5.71	-47.84
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C21	REAL300017861791	0	46	-1.0	-64.25	366.98	5.33	-58.92
O=C([O-])CC1(NS(=O)(=O)C2=C(Cl)C=CC3=C2OCCO3)CC1	REAL300017861792	0	35	-1.0	-48.28	310.55	3.92	-44.36
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C21	REAL300017861793	0	43	-1.0	-68.51	356.22	5.19	-63.32
CN1N=C(Br)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861794	0	29	-1.0	-48.04	275.43	1.86	-46.18
O=C([O-])CC1(NS(=O)(=O)C2=CN=CC(C(F)(F)F)=C2)CC1	REAL300017861795	0	31	-1.0	-42.20	291.73	2.70	-39.50
CC1=NN2C=CC=NC2=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861796	0	34	-1.0	-56.44	297.29	2.80	-53.64
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CC1=CC(C)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(C)=C1F	REAL300017861801	0	38	-1.0	-53.03	302.88	5.68	-47.35
COC1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1OC	REAL300017861802	0	37	-1.0	-56.86	305.01	3.41	-53.45
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3OCCNC(=O)C3=C2)CC1	REAL300017861803	0	38	-1.0	-52.87	326.91	0.54	-52.33
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COC1=CC=C(F)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1OC	REAL300017861805	0	37	-1.0	-60.69	325.18	3.84	-56.85
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CN1C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(C2CCCC2)=N1	REAL300017861808	0	42	-1.0	-52.33	339.70	4.16	-48.17
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CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861821	0	47	-1.0	-57.01	371.42	7.64	-49.37
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(C(F)(F)C(F)(F)F)=C2)CC1	REAL300017861822	0	35	-1.0	-40.26	328.40	5.15	-35.11
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CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861826	0	42	-1.0	-59.39	348.41	1.74	-57.65
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COC(=O)C1=NN(C)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861828	0	35	-1.0	-50.88	309.33	2.08	-48.80
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COC(=O)C1=CC2=CC=C(S(=O)(=O)NC3(CC(=O)[O-])CC3)C=C2C=C1	REAL300017861830	0	41	-1.0	-47.00	359.02	6.05	-40.95
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(C(F)(F)CC(F)(F)F)=C2)CC1	REAL300017861831	0	38	-1.0	-39.59	347.63	5.91	-33.68
CC(C)(C)N1N=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861832	0	38	-1.0	-54.44	301.93	4.38	-50.06
CC(C)(C)N1C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=N1	REAL300017861833	0	38	-1.0	-54.91	325.82	3.40	-51.51
CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CN=C1C(F)(F)F	REAL300017861834	0	34	-1.0	-50.36	311.54	3.44	-46.92
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CCCC(=O)C1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861840	0	40	-1.0	-46.71	343.14	5.37	-41.34
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CC1(C)OC(=O)C2=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=CC=C21	REAL300017861842	0	39	-1.0	-60.74	336.70	5.27	-55.47
O=C([O-])CC1(NS(=O)(=O)C2=CC3=CC(Cl)=CC=C3OC2)CC1	REAL300017861843	0	35	-1.0	-54.75	320.64	4.89	-49.86
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COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861845	0	39	-1.0	-43.30	354.81	4.10	-39.20
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COC(=O)C1=C(C)SC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861849	0	35	-1.0	-45.42	322.78	3.67	-41.75
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CCC(C)N1N=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861853	0	38	-1.0	-43.14	312.67	3.30	-39.84
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CS(=O)(=O)C1=CSC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861855	0	32	-1.0	-63.26	312.51	-0.01	-63.27
CN(C1CCCCCC1)S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861856	0	43	-1.0	-44.18	324.05	4.44	-39.74
COC1=CC(F)=C(F)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861857	0	33	-1.0	-45.83	282.35	3.84	-41.99
CN1C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(C2CCOCC2)=N1	REAL300017861858	0	43	-1.0	-51.77	346.52	2.57	-49.20
CC(F)(F)C1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861859	0	35	-1.0	-41.08	311.83	4.85	-36.23
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CC1=CC(C)=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C2=NC=CC=C12	REAL300017861862	0	40	-1.0	-64.02	332.82	6.04	-57.98
O=C([O-])CC1(NS(=O)(=O)N2CCC(C(F)(F)F)CC2)CC1	REAL300017861863	0	37	-1.0	-42.39	313.50	3.80	-38.59
CCOCC1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861864	0	39	-1.0	-44.49	335.47	4.01	-40.48
O=C([O-])CC1(NS(=O)(=O)C2=CC3=C(Br)C=CC=C3S2)CC1	REAL300017861865	0	32	-1.0	-47.31	317.08	5.35	-41.96
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(F)C(C(=O)[O-])=C2F)CC1	REAL300017861866	0	31	-2.0	-108.79	280.66	4.03	-104.76
O=C([O-])CC1(NS(=O)(=O)C2=CC(F)=C(F)C(C(=O)[O-])=C2)CC1	REAL300017861867	0	31	-2.0	-113.16	297.92	3.99	-109.17
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861868	0	39	-1.0	-47.15	330.36	4.36	-42.79
O=C([O-])CC1(NS(=O)(=O)C2=CN(C3CCCCC3)N=C2)CC1	REAL300017861869	0	42	-1.0	-53.73	347.68	4.63	-49.10
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(OC3=CC=CC=C3)C=C2)CC1	REAL300017861870	0	40	-1.0	-47.17	347.58	6.05	-41.12
CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC(C)=C1Br	REAL300017861871	0	35	-1.0	-51.77	319.47	5.46	-46.31
CCN1N=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1Cl	REAL300017861872	0	32	-1.0	-46.31	286.18	1.94	-44.37
O=C([O-])CC1(NS(=O)(=O)C=CC2=CC=CC=C2Br)CC1	REAL300017861873	0	33	-1.0	-55.97	310.94	5.39	-50.58
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)NC1(CC(=O)[O-])CC1)=C2	REAL300017861874	0	35	-1.0	-44.73	342.90	4.56	-40.17
O=C([O-])CC1([N-]S(=O)(=O)C2=C(F)C=C(Br)C=C2F)CC1	REAL300017861875	0	28	-2.0	-121.06	288.09	4.18	-116.88
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C(F)(F)F)N=C2F)CC1	REAL300017861876	0	31	-1.0	-54.68	290.57	2.58	-52.10
O=C([O-])CC1([N-]S(=O)(=O)C2=CC=C(C(F)(F)F)N=C2F)CC1	REAL300017861876	1	30	-2.0	-116.26	301.65	2.75	-113.51
O=C([O-])CC1(NS(=O)(=O)C2=C(F)C=CC3=CN=C(Cl)C=C32)CC1	REAL300017861877	0	34	-1.0	-63.04	317.98	4.87	-58.17
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC3=CN=C(Cl)C=C32)CC1	REAL300017861878	0	34	-1.0	-60.72	311.28	4.60	-56.12
CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C2=CC=CC=C12	REAL300017861879	0	38	-1.0	-46.72	311.56	6.40	-40.32
COC1=CC=C(Br)C(F)=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861880	0	33	-1.0	-49.08	310.10	4.42	-44.66
COC1=CC=C(Br)C(F)=C1S(=O)(=O)[N-]C1(CC(=O)[O-])CC1	REAL300017861880	1	32	-2.0	-124.53	312.48	4.47	-120.06
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(OCCF)C=C2)CC1	REAL300017861881	0	36	-1.0	-46.75	316.53	3.70	-43.05
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=CC=C21	REAL300017861882	0	43	-1.0	-54.89	360.59	5.06	-49.83
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(F)C(Cl)=C2F)CC1	REAL300017861883	0	29	-1.0	-42.13	275.08	3.79	-38.34
O=C([O-])CC1([N-]S(=O)(=O)C2=CC=C(F)C(Cl)=C2F)CC1	REAL300017861883	1	28	-2.0	-116.52	288.18	4.08	-112.44
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)O1	REAL300017861884	0	35	-1.0	-61.55	324.73	0.00	-61.55
CN1C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(C2=CC=CC=C2)=N1	REAL300017861885	0	39	-1.0	-58.67	336.37	5.47	-53.20
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(NC(=O)C(F)(F)F)C=N2)CC1	REAL300017861886	0	35	-1.0	-45.02	330.76	1.22	-43.80
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O=C([O-])CC1(NS(=O)(=O)C=CC2=CC=C(Br)C=C2)CC1	REAL300017861888	0	33	-1.0	-53.85	313.97	5.50	-48.35
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C3CC3)S2)CC1	REAL300017861889	0	33	-1.0	-44.58	300.44	4.60	-39.98
COC(=O)C1CCCCN1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861890	0	40	-1.0	-60.84	313.26	4.12	-56.72
CC1(C)CCC(C)(C)C2=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=CC=C21	REAL300017861891	0	51	-1.0	-47.65	388.31	7.52	-40.13
N#CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1[N+](=O)[O-]	REAL300017861892	0	32	-1.0	-49.35	302.99	4.32	-45.03
COC1=CC=C(C=C(C)S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861893	0	40	-1.0	-46.29	334.97	4.62	-41.67
COC(=O)C=CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861894	0	39	-1.0	-46.03	345.26	5.22	-40.81
CCOC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=NN1	REAL300017861895	0	35	-1.0	-53.88	321.31	1.45	-52.43
CCOC(=O)C1=N[N-]C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861895	1	34	-2.0	-98.00	317.81	1.33	-96.67
CCOC(=O)C1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=N[N-]1	REAL300017861895	1	34	-2.0	-98.05	317.83	1.34	-96.71
COC1=CSC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1OC	REAL300017861896	0	34	-1.0	-56.94	307.51	2.63	-54.31
O=C([O-])CC1(NS(=O)(=O)N2C[C@@H]3CCCC[C@@H]3C2)CC1	REAL300017861897	0	41	-1.0	-45.68	312.80	4.03	-41.65
CN(CCC1=CC=CC=C1)S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861898	0	40	-1.0	-43.99	337.93	5.52	-38.47
O=C([O-])CC1(NC(=O)N(C2=CC=CC=C2)C2=CC=CC=C2)CC1	REAL300017861899	0	40	-1.0	-52.67	330.95	10.17	-42.50
O=C([O-])CC1(NC(=O)N2CCC(CC3=CC=CC=C3)CC2)CC1	REAL300017861900	0	46	-1.0	-52.76	357.40	9.49	-43.27
CC(C)(C)OC(=O)N1CCN(C(=O)NC2(CC(=O)[O-])CC2)CC1	REAL300017861901	0	47	-1.0	-47.95	366.18	6.49	-41.46
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)NC1(CC(=O)[O-])CC1	REAL300017861902	0	48	-1.0	-50.17	379.87	6.94	-43.23
COC1=C(Br)C=CC(F)=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861903	0	33	-1.0	-57.02	314.56	4.74	-52.28
COC1=C(Br)C=CC(F)=C1S(=O)(=O)[N-]C1(CC(=O)[O-])CC1	REAL300017861903	1	32	-2.0	-121.22	314.82	4.68	-116.54
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(Cl)=C2OC(F)F)CC1	REAL300017861904	0	33	-1.0	-54.89	306.85	4.45	-50.44
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(F)C(OC(F)F)=C2)CC1	REAL300017861905	0	33	-1.0	-45.21	303.52	2.95	-42.26
CN1N=C2C=CC=CC2=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861906	0	35	-1.0	-49.42	301.88	3.26	-46.16
CN1C=CC2=CC(S(=O)(=O)NC3(CC(=O)[O-])CC3)=CC=C21	REAL300017861907	0	36	-1.0	-58.26	310.17	5.33	-52.93
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(F)=C2C(F)(F)F)CC1	REAL300017861908	0	32	-1.0	-57.55	287.67	5.13	-52.42
O=C([O-])CC1(NS(=O)(=O)C2=CC(Cl)=C3OCCCOC3=C2)CC1	REAL300017861909	0	38	-1.0	-48.03	337.52	3.83	-44.20
O=C([O-])CC1(NS(=O)(=O)C2=CC(Cl)=C(Cl)S2)CC1	REAL300017861910	0	26	-1.0	-48.36	285.15	3.76	-44.60
O=C([O-])CC1([N-]S(=O)(=O)C2=CC(Cl)=C(Cl)S2)CC1	REAL300017861910	1	25	-2.0	-113.45	283.19	3.49	-109.96
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861911	0	42	-1.0	-53.34	355.41	6.15	-47.19
CC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC2=C1N(C)C(=O)C2(C)C	REAL300017861912	0	46	-1.0	-54.27	377.55	5.52	-48.75
O=C([O-])CC1(NS(=O)(=O)C2=C(Cl)N=C3C=C(Cl)C=CN32)CC1	REAL300017861913	0	32	-1.0	-53.24	315.06	5.29	-47.95
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C(=O)C(F)F)C=C2)CC1	REAL300017861914	0	34	-1.0	-47.13	310.58	4.09	-43.04
COC(=O)[C@@H]1CCCN1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861915	0	37	-1.0	-47.38	311.76	3.42	-43.96
O=C([O-])CC1(NS(=O)(=O)C2=C(I)C=CS2)CC1	REAL300017861916	0	26	-1.0	-54.97	273.89	4.16	-50.81
O=C([O-])CC1([N-]S(=O)(=O)C2=C(I)C=CS2)CC1	REAL300017861916	1	25	-2.0	-118.22	272.80	3.44	-114.78
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(OC3=CC=CC=C3)=C2)CC1	REAL300017861917	0	40	-1.0	-51.18	347.59	6.06	-45.12
CC(F)(F)C1=CC=CC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861918	0	35	-1.0	-62.49	297.24	5.50	-56.99
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3NC(=O)C(F)(F)C3=C2)CC1	REAL300017861919	0	34	-1.0	-56.71	311.34	2.15	-54.56
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(Cl)C3=NSN=C32)CC1	REAL300017861920	0	30	-1.0	-46.18	289.78	2.35	-43.83
CC1=CC(Cl)=NC=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861921	0	31	-1.0	-48.71	277.68	2.68	-46.03
C=C(C)COC1=CC=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861922	0	40	-1.0	-45.14	342.19	4.94	-40.20
CCN1C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(C2CC2)=N1	REAL300017861923	0	39	-1.0	-53.72	338.90	4.22	-49.50
CC1=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C2=NSN=C2C=C1	REAL300017861924	0	33	-1.0	-63.15	296.95	3.31	-59.84
O=C([O-])CC1(NS(=O)(=O)C2=CC3=CC=C(Cl)C=C3C=C2)CC1	REAL300017861925	0	35	-1.0	-44.66	320.98	5.92	-38.74
CC(=O)OC1CCN(S(=O)(=O)NC2(CC(=O)[O-])CC2)C1	REAL300017861926	0	37	-1.0	-46.36	313.79	2.82	-43.54
O=C([O-])CC1(NS(=O)(=O)C2=CC(Cl)=CC(C3=CC=CC=C3)=C2)CC1	REAL300017861927	0	39	-1.0	-52.99	352.55	7.65	-45.34
CCC1=CC(S(=O)(=O)NC2(CC(=O)[O-])CC2)=CC=C1Br	REAL300017861928	0	35	-1.0	-43.54	316.64	5.38	-38.16
CC1=NN(C2CCCC2)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861929	0	42	-1.0	-50.78	348.89	4.81	-45.97
COCCC1=CC=C(OC)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861930	0	43	-1.0	-47.39	358.81	4.06	-43.33
O=C([O-])CC1(NS(=O)(=O)C2=CC3=CC=CC=C3C=C2Cl)CC1	REAL300017861931	0	35	-1.0	-47.65	300.10	6.10	-41.55
CN1N=C2CCOCC2=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861932	0	37	-1.0	-48.03	309.13	0.97	-47.06
O=C([O-])CC1(NS(=O)(=O)C2=CC(Br)=C3OCCOC3=C2)CC1	REAL300017861933	0	35	-1.0	-47.18	322.38	3.33	-43.85
CC(=O)OCC1CCN(S(=O)(=O)NC2(CC(=O)[O-])CC2)CC1	REAL300017861934	0	43	-1.0	-47.00	353.24	4.47	-42.53
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861935	0	43	-1.0	-59.52	351.50	3.84	-55.68
O=C([O-])CC1(NS(=O)(=O)N2CCN(CC(F)F)CC2)CC1	REAL300017861936	0	39	-1.0	-47.02	312.98	1.00	-46.02
COC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(C)=N1	REAL300017861937	0	35	-1.0	-48.79	293.04	0.74	-48.05
COC1=NC=C(C)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861938	0	35	-1.0	-47.08	299.67	1.88	-45.20
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(OC3CCOCC3)C=C2)CC1	REAL300017861939	0	44	-1.0	-45.95	359.99	3.88	-42.07
COC1=NC=C(Cl)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861940	0	32	-1.0	-43.72	302.29	0.87	-42.85
COC1=NC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C	REAL300017861941	0	35	-1.0	-46.23	305.94	0.74	-45.49
CC(C)CN1C=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=N1	REAL300017861942	0	38	-1.0	-53.53	329.03	3.80	-49.73
CC1=NN(C(C)C)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861943	0	38	-1.0	-47.75	316.12	3.24	-44.51
O=C([O-])CC1(NS(=O)(=O)C2=CSC(C(F)(F)F)=N2)CC1	REAL300017861944	0	28	-1.0	-41.10	286.87	1.77	-39.33
O=C([O-])CC1(NS(=O)(=O)C=CC2=CC=C(Cl)C=C2Cl)CC1	REAL300017861945	0	33	-1.0	-41.69	322.97	5.46	-36.23
COC(=O)C1=NC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1C	REAL300017861946	0	37	-1.0	-44.55	325.15	2.42	-42.13
N#CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861947	0	32	-1.0	-61.96	295.52	5.47	-56.49
O=C([O-])CC1(NS(=O)(=O)C2=CC=NN2C2=CC=CC=C2)CC1	REAL300017861948	0	36	-1.0	-51.09	304.55	4.25	-46.84
CC1=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=NN1C(C)C	REAL300017861949	0	38	-1.0	-56.12	324.72	3.36	-52.76
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC(C3CC3(F)F)=C2)CC1	REAL300017861950	0	36	-1.0	-44.18	318.02	5.40	-38.78
O=C([O-])CC1(NS(=O)(=O)C2=CN=CC(C(F)F)=C2)CC1	REAL300017861951	0	31	-1.0	-44.41	284.92	2.53	-41.88
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C1	REAL300017861952	0	43	-1.0	-47.19	367.63	6.94	-40.25
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(C3CC3(F)F)C=C2)CC1	REAL300017861953	0	36	-1.0	-49.18	320.11	5.57	-43.61
O=C([O-])CC1(NS(=O)(=O)C2=CNC3=CC(Cl)=CC=C23)CC1	REAL300017861954	0	33	-1.0	-45.50	303.45	3.95	-41.55
O=C([O-])CC1(NC(=O)N2CC=C(Br)CC2)CC1	REAL300017861955	0	31	-1.0	-47.06	275.81	5.81	-41.25
O=C([O-])CC1(NS(=O)(=O)C2=CC(C(F)F)=CC=C2F)CC1	REAL300017861956	0	32	-1.0	-50.05	283.82	4.41	-45.64
CN(C1CCS(=O)(=O)C1)S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861957	0	37	-1.0	-51.13	309.26	-0.81	-51.94
O=C([O-])CC1(NS(=O)(=O)C2=CC=C3CC(C(=O)[O-])CC3=C2)CC1	REAL300017861958	0	38	-2.0	-101.01	335.51	6.15	-94.86
O=C([O-])CC1(NS(=O)(=O)C2=CC=CC=C2C2CC2(F)F)CC1	REAL300017861959	0	36	-1.0	-56.26	315.34	5.84	-50.42
CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(Cl)=C1Cl	REAL300017861960	0	32	-1.0	-44.52	290.22	4.55	-39.97
O=C([O-])CC1(NS(=O)(=O)C2=CC=C(OC(F)(F)F)C=C2F)CC1	REAL300017861961	0	33	-1.0	-42.52	298.95	3.02	-39.50
O=C([O-])CC1(NS(=O)(=O)C2=C(F)N(C3=CC=CC=C3)N=C2)CC1	REAL300017861962	0	36	-1.0	-56.25	316.27	4.69	-51.56
O=C([O-])CC1([N-]S(=O)(=O)C2=C(F)N(C3=CC=CC=C3)N=C2)CC1	REAL300017861962	1	35	-2.0	-119.10	328.33	4.53	-114.57
COC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C(C(F)F)=C1	REAL300017861963	0	36	-1.0	-57.08	308.83	4.00	-53.08
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)NC1(CC(=O)[O-])CC1	REAL300017861964	0	35	-1.0	-41.22	317.35	2.21	-39.01
CC1=CC=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C2=NC=CC=C12	REAL300017861965	0	37	-1.0	-54.10	298.60	5.44	-48.66
O=C([O-])CC1(NC(=O)N2CC(OCC3=CC=CC=C3)C2)CC1	REAL300017861966	0	41	-1.0	-47.63	349.22	7.00	-40.63
CC(C)(C)OC(=O)NC1CN(C(=O)NC2(CC(=O)[O-])CC2)C1	REAL300017861967	0	44	-1.0	-52.26	360.02	3.79	-48.47
O=C([O-])CC1(NS(=O)(=O)N2CC=C(Br)CC2)CC1	REAL300017861968	0	32	-1.0	-53.74	293.09	3.44	-50.30
CCC1=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C(C(=O)[O-])O1	REAL300017861969	0	34	-2.0	-102.55	305.18	3.94	-98.61
CC1=CC=C(OC(C)C)C(S(=O)(=O)NC2(CC(=O)[O-])CC2)=C1	REAL300017861970	0	42	-1.0	-48.86	345.17	5.63	-43.23
CC1=C(S(=O)(=O)NC2(CC(=O)[O-])CC2)C=C(Cl)S1	REAL300017861971	0	29	-1.0	-51.75	283.26	4.02	-47.73
O=C([O-])CC1(NS(=O)(=O)C2=CNC3=CC(C(F)(F)F)=CC=C23)CC1	REAL300017861972	0	36	-1.0	-45.26	325.35	4.44	-40.82
CCN1C=C(S(=O)(=O)NC(CCC#N)C(=O)OC(C)(C)C)C=C1C(=O)[O-]	REAL300017861973	0	48	-1.0	-59.23	410.63	6.43	-52.80
CC(C)(C)OC(=O)C(CCC#N)NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300017861974	0	44	-1.0	-59.61	381.61	6.22	-53.39
CC1=CC=C(S(=O)(=O)NC(CCC#N)C(=O)OC(C)(C)C)C=C1C(=O)[O-]	REAL300017861975	0	47	-1.0	-59.22	400.68	6.73	-52.49
CC(C)(C)OC(=O)C(CCC#N)NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300017861976	0	44	-1.0	-54.78	385.76	6.20	-48.58
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC(CCC#N)C(=O)OC(C)(C)C)=C1C	REAL300017861977	0	50	-1.0	-55.72	418.33	7.69	-48.03
CC(C)(C)OC(=O)C(CCC#N)NS(=O)(=O)C1=CC=C(CC(=O)[O-])S1	REAL300017861978	0	44	-1.0	-54.74	400.98	6.17	-48.57
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC(CCC#N)C(=O)OC(C)(C)C	REAL300017861979	0	47	-1.0	-54.20	397.15	7.06	-47.14
CC(C)(C)OC(=O)C(CCC#N)NS(=O)(=O)C1=CC(C(=O)[O-])=CS1	REAL300017861980	0	41	-1.0	-54.30	379.90	5.25	-49.05
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC(CCC#N)C(=O)OC(C)(C)C	REAL300017861981	0	50	-1.0	-51.76	401.06	8.00	-43.76
CN1C=C(S(=O)(=O)NC(CCC#N)C(=O)OC(C)(C)C)C=C1C(=O)[O-]	REAL300017861982	0	45	-1.0	-58.50	389.32	5.56	-52.94
CC1=C(C(=O)[O-])SC(S(=O)(=O)NC(CCC#N)C(=O)OC(C)(C)C)=C1	REAL300017861983	0	44	-1.0	-52.08	395.52	5.96	-46.12
CC1=C(C(=O)[O-])C(S(=O)(=O)NC(CCC#N)C(=O)OC(C)(C)C)=C(C)O1	REAL300017861984	0	47	-1.0	-49.18	398.17	6.57	-42.61
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NC(CCC#N)C(=O)OC(C)(C)C	REAL300017861985	0	47	-1.0	-58.79	394.36	7.05	-51.74
CCC1=CC=C(S(=O)(=O)NC(CCC#N)C(=O)OC(C)(C)C)C=C1C(=O)[O-]	REAL300017861986	0	50	-1.0	-55.55	419.13	7.35	-48.20
CC1=CC(S(=O)(=O)NC(CCC#N)C(=O)OC(C)(C)C)=CC=C1C(=O)[O-]	REAL300017861987	0	47	-1.0	-54.27	400.80	6.71	-47.56
CC1=C(S(=O)(=O)NC(CCC#N)C(=O)OC(C)(C)C)C=C(C(=O)[O-])S1	REAL300017861988	0	44	-1.0	-53.33	390.81	6.34	-46.99
CC1=CC(C)=C(S(=O)(=O)NC(CCC#N)C(=O)OC(C)(C)C)C=C1C(=O)[O-]	REAL300017861989	0	50	-1.0	-53.27	413.17	7.56	-45.71
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NC(CCC#N)C(=O)OC(C)(C)C	REAL300017861990	0	48	-1.0	-55.74	407.55	5.28	-50.46
CC(C)(C)OC(=O)C(CCC#N)NS(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017861991	0	41	-1.0	-57.39	373.74	5.25	-52.14
CC1=C(S(=O)(=O)NC(CCC#N)C(=O)OC(C)(C)C)C=C(C(=O)[O-])O1	REAL300017861992	0	44	-1.0	-59.53	374.20	5.22	-54.31
CC1=CC=C(S(=O)(=O)NC(CCC#N)C(=O)OC(C)(C)C)C(C)=C1C(=O)[O-]	REAL300017861993	0	50	-1.0	-62.81	419.95	7.77	-55.04
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC(CCC#N)C(=O)OC(C)(C)C	REAL300017861994	0	47	-1.0	-54.92	396.84	7.00	-47.92
CC(C)(C)OC(=O)C(CCC#N)NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017861995	0	44	-1.0	-53.45	388.32	6.27	-47.18
CC(C)(C)OC(=O)C(CCC#N)NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017861996	0	44	-1.0	-57.23	390.91	6.26	-50.97
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC(CCC#N)C(=O)OC(C)(C)C	REAL300017861997	0	48	-1.0	-53.96	413.42	6.11	-47.85
CC(C)(C)OC(=O)C(CCC#N)NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017861998	0	45	-1.0	-59.36	395.20	4.27	-55.09
CC(C)(C)OC(=O)C(CCC#N)NS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017861999	0	48	-1.0	-59.17	417.82	7.52	-51.65
CC(C)(C)OC(=O)C(CCC#N)NS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017862000	0	50	-1.0	-56.39	429.97	7.80	-48.59
CC1CC1C(NS(=O)(=O)C1=CC=CC(C(F)F)=C1)C(=O)[O-]	REAL300017866838	0	35	-1.0	-45.66	314.29	5.18	-40.48
CC1CC1C(NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017866839	0	35	-1.0	-38.37	334.99	5.73	-32.64
CC1CC1C(NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C(=O)[O-]	REAL300017866840	0	35	-1.0	-42.91	331.82	5.44	-37.47
CC1=CC(Br)=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2C)=C1	REAL300017866841	0	35	-1.0	-44.78	327.78	5.65	-39.13
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866842	0	43	-1.0	-61.62	344.55	2.54	-59.08
CSC1=CC=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866843	0	36	-1.0	-60.41	321.58	5.41	-55.00
CC1CC1C(NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C)C(=O)[O-]	REAL300017866844	0	43	-1.0	-68.52	368.48	4.37	-64.15
CC1CC1C(NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C(=O)[O-]	REAL300017866845	0	44	-1.0	-56.86	376.98	4.29	-52.57
COC1=C(F)C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1[N+](=O)[O-]	REAL300017866846	0	38	-1.0	-47.93	350.13	5.15	-42.78
COC(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1[N+](=O)[O-]	REAL300017866847	0	42	-1.0	-54.22	374.35	3.52	-50.70
CC1CC1C(NS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017866848	0	43	-1.0	-59.12	385.53	6.12	-53.00
COC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C(OC)=C1	REAL300017866849	0	42	-1.0	-46.17	365.80	4.80	-41.37
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866850	0	35	-1.0	-53.05	329.53	5.94	-47.11
CC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1[N+](=O)[O-]	REAL300017866851	0	40	-1.0	-60.40	345.54	6.28	-54.12
CC1CC1C(NS(=O)(=O)CC1=CC=CC2=CC=CN=C21)C(=O)[O-]	REAL300017866852	0	40	-1.0	-54.24	340.68	5.43	-48.81
CC1CC1C(NS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)[O-]	REAL300017866853	0	38	-1.0	-63.80	326.27	0.70	-63.10
CC1CC1C(NS(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C)C(=O)[O-]	REAL300017866854	0	42	-1.0	-56.96	364.90	5.19	-51.77
CC1CC1C(NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)C(=O)[O-]	REAL300017866855	0	37	-1.0	-45.90	327.80	4.40	-41.50
COC1=CC(F)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C(F)=C1	REAL300017866856	0	36	-1.0	-44.64	317.08	3.79	-40.85
COC1=CC(F)=C(S(=O)(=O)[N-]C(C(=O)[O-])C2CC2C)C(F)=C1	REAL300017866856	1	35	-2.0	-134.26	318.89	3.58	-130.68
CCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C(C)=C1	REAL300017866857	0	42	-1.0	-44.77	346.61	5.35	-39.42
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2C)=C1	REAL300017866858	0	40	-1.0	-61.58	361.26	0.45	-61.13
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866859	0	41	-1.0	-60.81	357.97	6.11	-54.70
CC1CC1C(NS(=O)(=O)C1=CC=CC=C1OC(F)F)C(=O)[O-]	REAL300017866860	0	36	-1.0	-44.49	302.04	4.46	-40.03
CSC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1	REAL300017866861	0	36	-1.0	-43.22	319.71	5.24	-37.98
CCCOC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1	REAL300017866862	0	44	-1.0	-42.52	377.65	6.61	-35.91
CCC(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1	REAL300017866863	0	42	-1.0	-47.98	356.18	3.93	-44.05
CC1CC1C(NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017866864	0	38	-1.0	-44.60	346.46	6.06	-38.54
CCN(CC1=CC=CC=C1)S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866865	0	43	-1.0	-56.17	350.68	5.93	-50.24
CCN1C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)N=C1C	REAL300017866866	0	38	-1.0	-59.17	332.96	4.12	-55.05
CC1CC1C(NS(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017866867	0	31	-1.0	-48.80	312.96	3.52	-45.28
CC1CC1C(NS(=O)(=O)C1=CC=CC2=C1OCCO2)C(=O)[O-]	REAL300017866868	0	38	-1.0	-49.00	325.97	3.96	-45.04
CC1CC1C(NS(=O)(=O)C1=CC=CC2=NC=CC=C21)C(=O)[O-]	REAL300017866869	0	37	-1.0	-55.38	322.03	4.79	-50.59
CC1CC1C(NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1)C(=O)[O-]	REAL300017866870	0	44	-1.0	-57.71	381.61	6.35	-51.36
CC1CC1C(NS(=O)(=O)C1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017866871	0	32	-1.0	-48.10	299.38	4.51	-43.59
CC1CC1C([N-]S(=O)(=O)C1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017866871	1	31	-2.0	-136.32	288.06	4.78	-131.54
CC1CC1C(NS(=O)(=O)C1=CC(Br)=CC=C1F)C(=O)[O-]	REAL300017866872	0	32	-1.0	-42.12	309.87	4.96	-37.16
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1C(F)(F)F	REAL300017866873	0	38	-1.0	-55.54	339.08	5.79	-49.75
CC1CC1C(NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300017866874	0	38	-1.0	-58.77	358.73	5.06	-53.71
CC1=NN(C)C2=NC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3C)C=C12	REAL300017866875	0	40	-1.0	-47.85	351.39	4.11	-43.74
CC1CC1C(NS(=O)(=O)CC1=CC=C(Br)C=C1F)C(=O)[O-]	REAL300017866876	0	35	-1.0	-44.99	334.02	5.69	-39.30
CC1=NOC2=NC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3C)C=C12	REAL300017866877	0	36	-1.0	-46.04	324.83	1.35	-44.69
CC1CC1C(NS(=O)(=O)C1=CC=C(CCCCl)C=C1)C(=O)[O-]	REAL300017866878	0	41	-1.0	-46.15	366.61	7.22	-38.93
COCC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2C)=C1	REAL300017866879	0	39	-1.0	-46.23	340.14	4.09	-42.14
CC1CC1C(NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017866880	0	34	-1.0	-56.44	332.57	5.78	-50.66
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2C)=C(C(=O)OC)S1	REAL300017866881	0	41	-1.0	-46.39	374.20	5.44	-40.95
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866882	0	38	-1.0	-60.32	336.32	5.89	-54.43
CC1CC1C(NS(=O)(=O)CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017866883	0	35	-1.0	-44.74	314.36	5.34	-39.40
CC1CC1C(NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1)C(=O)[O-]	REAL300017866884	0	44	-1.0	-59.62	376.12	2.73	-56.89
CC1CC1C(NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL300017866885	0	39	-1.0	-40.66	349.64	4.75	-35.91
CC1CC1C(NS(=O)(=O)C1=CC(Br)=CC=C1Cl)C(=O)[O-]	REAL300017866886	0	32	-1.0	-41.39	321.25	5.59	-35.80
CC1CC1C(NS(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C)C(=O)[O-]	REAL300017866887	0	40	-1.0	-50.36	356.37	1.71	-48.65
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866888	0	37	-2.0	-106.14	330.23	5.79	-100.35
CC1CC1C(NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017866889	0	34	-2.0	-114.92	331.34	5.36	-109.56
CC1CC1C(NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017866890	0	41	-2.0	-95.32	364.45	3.38	-91.94
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866891	0	42	-2.0	-104.41	370.88	6.02	-98.39
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866892	0	41	-2.0	-119.10	361.72	5.46	-113.64
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1CC(=O)[O-]	REAL300017866893	0	41	-2.0	-116.69	363.57	4.97	-111.72
CC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1C(=O)[O-]	REAL300017866894	0	40	-2.0	-119.45	345.76	6.21	-113.24
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866895	0	38	-2.0	-119.63	337.69	3.82	-115.81
COC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2C)=CC(C(=O)[O-])=C1OC	REAL300017866896	0	42	-2.0	-117.52	371.40	4.64	-112.88
CC1CC1C(NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1)C(=O)[O-]	REAL300017866897	0	45	-2.0	-96.47	384.83	5.84	-90.63
CCOC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1C(=O)[O-]	REAL300017866898	0	41	-2.0	-107.98	364.23	5.85	-102.13
CC1CC1C(NS(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017866899	0	31	-2.0	-102.56	320.36	4.58	-97.98
CC1CC1C(NS(=O)(=O)C1=CSC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017866900	0	31	-2.0	-99.78	305.06	3.88	-95.90
CC1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C(C(=O)[O-])O1	REAL300017866901	0	34	-2.0	-110.47	321.02	4.02	-106.45
CC1CC1C(NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017866902	0	40	-2.0	-106.92	355.28	4.61	-102.31
CC1CC1C(NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017866903	0	44	-2.0	-99.67	394.86	6.12	-93.55
CC1CC1C(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017866904	0	38	-2.0	-97.60	362.20	5.70	-91.90
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2C)=CC=C1OCC(=O)[O-]	REAL300017866905	0	41	-2.0	-98.73	364.27	5.83	-92.90
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2C)=CC=C1OCCCC(=O)[O-]	REAL300017866906	0	47	-2.0	-101.24	408.70	6.79	-94.45
CC1CC1C(NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017866907	0	34	-2.0	-110.95	341.21	5.79	-105.16
CC1CC1C(NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C(=O)[O-]	REAL300017866908	0	34	-2.0	-103.28	339.37	5.86	-97.42
CC1CC1C(NS(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017866909	0	31	-2.0	-96.66	321.92	4.32	-92.34
CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C(C)=C1C(=O)[O-]	REAL300017866910	0	40	-2.0	-103.42	349.51	6.42	-97.00
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866911	0	37	-2.0	-101.35	330.91	5.83	-95.52
CC1CC1C(NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017866912	0	34	-2.0	-105.39	334.82	5.55	-99.84
CC1CC1C(NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017866913	0	34	-2.0	-104.86	319.94	5.01	-99.85
CC1CC1C(NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017866914	0	34	-2.0	-101.26	317.78	5.26	-96.00
CC1CC1C(NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017866915	0	34	-2.0	-97.96	317.63	4.86	-93.10
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866916	0	37	-2.0	-106.35	338.80	6.19	-100.16
CC1CC1C(NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017866917	0	34	-2.0	-113.09	334.24	5.47	-107.62
CC1CC1C(NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017866918	0	34	-2.0	-106.91	326.35	5.23	-101.68
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2C)=C1F	REAL300017866919	0	37	-2.0	-106.36	337.80	5.54	-100.82
CCOC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2C)=CC=C1F	REAL300017866920	0	41	-1.0	-51.41	367.82	5.92	-45.49
CC1CC1C(NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C(=O)[O-]	REAL300017866921	0	40	-1.0	-57.72	349.55	4.98	-52.74
CC1CC1C(NS(=O)(=O)C1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017866922	0	32	-1.0	-40.31	301.06	4.88	-35.43
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866923	0	51	-1.0	-54.91	410.55	8.15	-46.76
CC1CC1C(NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017866924	0	35	-1.0	-58.11	337.35	5.92	-52.19
CC1CC1C(NS(=O)(=O)C1=CC=C(C#N)C=C1Cl)C(=O)[O-]	REAL300017866925	0	33	-1.0	-38.73	310.07	5.10	-33.63
CC(=O)NC1=CC(F)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1Cl	REAL300017866926	0	39	-1.0	-51.44	357.88	3.83	-47.61
CC1CC1C(NS(=O)(=O)C1=CC=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017866927	0	40	-1.0	-46.82	342.14	4.99	-41.83
COC1=CC(Cl)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1Cl	REAL300017866928	0	36	-1.0	-53.72	346.44	4.80	-48.92
CCC1=CC=CC(CC)=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866929	0	44	-1.0	-54.65	342.68	7.56	-47.09
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)=C1	REAL300017866930	0	44	-1.0	-61.21	373.14	3.28	-57.93
COC(=O)C1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2C)=CS1	REAL300017866931	0	35	-1.0	-44.31	329.37	3.98	-40.33
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866932	0	41	-1.0	-46.35	367.07	6.84	-39.51
CC1CC1C(NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300017866933	0	43	-1.0	-45.30	387.52	7.66	-37.64
CC1CC1C(NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300017866934	0	38	-1.0	-55.04	353.32	5.01	-50.03
CC1CC1C(NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300017866935	0	38	-1.0	-58.53	369.05	5.51	-53.02
COC(=O)C1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2C)=C1C	REAL300017866936	0	41	-1.0	-55.56	351.56	5.77	-49.79
CC1CC1C(NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017866937	0	34	-1.0	-38.13	329.04	5.52	-32.61
COC1=C(F)C=C(Br)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866938	0	36	-1.0	-51.41	343.19	4.90	-46.51
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866939	0	44	-1.0	-46.58	354.66	4.70	-41.88
CCOC(=O)N1CCC(S(=O)(=O)NC(C(=O)[O-])C2CC2C)CC1	REAL300017866940	0	46	-1.0	-42.81	378.79	4.24	-38.57
CC1=NC(C2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3C)C=C2)=CO1	REAL300017866941	0	41	-1.0	-48.07	355.92	3.29	-44.78
CC1CC1C(NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017866942	0	31	-1.0	-38.88	306.61	3.31	-35.57
CC1CC1C(NS(=O)(=O)C1=CC2=CC=CC=C2O1)C(=O)[O-]	REAL300017866943	0	35	-1.0	-58.59	317.65	4.74	-53.85
CC1CC1C([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C(=O)[O-]	REAL300017866943	1	34	-2.0	-134.49	310.67	4.39	-130.10
CC1CC1C(NS(=O)(=O)C1=CC=C2OCOC2=C1)C(=O)[O-]	REAL300017866944	0	35	-1.0	-52.04	310.70	2.94	-49.10
CC1CC1C(NS(=O)(=O)C1=CC=C2OCCCC2=C1)C(=O)[O-]	REAL300017866945	0	40	-1.0	-55.16	340.39	4.95	-50.21
COC1=CC=C(Cl)C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)=C1	REAL300017866946	0	36	-1.0	-45.51	329.42	4.25	-41.26
COC(=O)C1=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C2=CC=CC=C2S1	REAL300017866947	0	41	-1.0	-52.21	363.04	6.87	-45.34
COC(=O)CC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1	REAL300017866948	0	41	-1.0	-49.16	362.02	5.82	-43.34
CC1CC1C(NS(=O)(=O)C1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017866949	0	39	-1.0	-55.91	326.22	6.09	-49.82
CC1=CC=C(N2C=C(S(=O)(=O)NC(C(=O)[O-])C3CC3C)C=N2)C=C1	REAL300017866950	0	42	-1.0	-52.78	367.40	6.08	-46.70
CC1CC1C(NS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017866951	0	50	-1.0	-57.68	426.67	6.45	-51.23
CC1CC1C(NS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017866952	0	50	-1.0	-53.84	410.99	5.95	-47.89
CC1CC1C(NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017866953	0	47	-1.0	-57.03	404.99	5.42	-51.61
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)S1	REAL300017866954	0	34	-1.0	-42.10	324.36	4.75	-37.35
CC(=O)N1CCC2=CC=C(S(=O)(=O)NC(C(=O)[O-])C3CC3C)C=C21	REAL300017866955	0	43	-1.0	-61.12	358.35	5.26	-55.86
CC1CC1C(NS(=O)(=O)C1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017866956	0	32	-1.0	-52.92	319.18	5.56	-47.36
CC1CC1C(NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1)C(=O)[O-]	REAL300017866957	0	32	-1.0	-49.25	322.77	5.39	-43.86
COC1=CC(C)=CC(C)=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866958	0	42	-1.0	-47.42	337.92	5.76	-41.66
CC1=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2C)=CC=C1C#N	REAL300017866959	0	36	-1.0	-52.23	326.60	5.20	-47.03
COC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1F	REAL300017866960	0	38	-1.0	-51.79	345.94	5.00	-46.79
COC1=CC=C(Cl)C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866961	0	36	-1.0	-45.36	332.55	4.67	-40.69
COC1=CC=C(C)C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)=C1	REAL300017866962	0	39	-1.0	-44.33	320.36	4.33	-40.00
CC1CC1C(NS(=O)(=O)C1=CC=C(C#N)C(Br)=C1)C(=O)[O-]	REAL300017866963	0	33	-1.0	-49.60	327.14	5.22	-44.38
COC1=CC(C)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1Cl	REAL300017866964	0	39	-1.0	-57.25	348.02	5.12	-52.13
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)S1	REAL300017866965	0	38	-1.0	-50.12	346.56	5.32	-44.80
CC(=O)NC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1F	REAL300017866966	0	39	-1.0	-56.89	347.83	3.33	-53.56
COC1=CC(Cl)=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1OC	REAL300017866967	0	40	-1.0	-54.42	359.63	4.15	-50.27
CC1CC1C(NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1)C(=O)[O-]	REAL300017866968	0	36	-1.0	-53.20	332.11	3.96	-49.24
CC1CC1C(NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1)C(=O)[O-]	REAL300017866969	0	35	-1.0	-52.00	330.97	5.37	-46.63
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1C	REAL300017866970	0	43	-1.0	-58.10	378.50	1.28	-56.82
CCOC(=O)C1=CC2=CC(S(=O)(=O)NC(C(=O)[O-])C3CC3C)=CC=C2S1	REAL300017866971	0	44	-1.0	-55.54	399.21	7.32	-48.22
CC1CC1C(NS(=O)(=O)C1=CC=CC(CC#N)=C1)C(=O)[O-]	REAL300017866972	0	36	-1.0	-63.02	328.93	5.47	-57.55
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C(Br)=C1	REAL300017866973	0	36	-1.0	-53.58	333.81	4.40	-49.18
CC1CC1C(NS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1)C(=O)[O-]	REAL300017866974	0	37	-1.0	-61.01	343.53	-0.10	-61.11
CC1=CC2=C(C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C)OCO2	REAL300017866975	0	38	-1.0	-55.56	309.64	4.11	-51.45
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866976	0	38	-1.0	-51.94	321.24	5.74	-46.20
CC1CC1C(NS(=O)(=O)C1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017866977	0	32	-1.0	-39.81	311.39	5.32	-34.49
CC1=CC(F)=CC(C)=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866978	0	38	-1.0	-40.44	311.39	5.76	-34.68
CC1CC1C(NS(=O)(=O)C1=CC(Cl)=CC=C1Br)C(=O)[O-]	REAL300017866979	0	32	-1.0	-53.74	321.08	5.63	-48.11
COC1=CC2=C(C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C)OCC(=O)N2	REAL300017866980	0	42	-1.0	-46.48	361.78	1.36	-45.12
CC1CC1C(NS(=O)(=O)C1=CC=C(C#N)S1)C(=O)[O-]	REAL300017866981	0	30	-1.0	-52.39	297.67	3.85	-48.54
CC1CC1C(NS(=O)(=O)C1=CC=CC2=NSN=C21)C(=O)[O-]	REAL300017866982	0	33	-1.0	-48.65	294.67	2.77	-45.88
COC1=CN=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2C)=C1	REAL300017866983	0	35	-1.0	-47.08	309.65	1.85	-45.23
CC1CC1C(NS(=O)(=O)C1=CC=CC(Br)=C1F)C(=O)[O-]	REAL300017866984	0	32	-1.0	-46.37	313.69	5.05	-41.32
COC(=O)C1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1OC	REAL300017866985	0	42	-1.0	-53.88	368.70	5.02	-48.86
CC1CC1C(NS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017866986	0	36	-1.0	-56.97	335.93	1.55	-55.42
CCOC1=CC=CC(S(=O)(=O)NC(C(=O)[O-])C2CC2C)=C1	REAL300017866987	0	39	-1.0	-46.04	333.45	4.53	-41.51
CC1CC1C(NS(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2)C(=O)[O-]	REAL300017866988	0	43	-1.0	-50.67	357.65	5.77	-44.90
CC1CC1C(NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1)C(=O)[O-]	REAL300017866989	0	36	-1.0	-53.22	341.30	5.45	-47.77
CC1CC1C(NS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017866990	0	34	-2.0	-102.57	341.11	5.92	-96.65
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC(C(=O)[O-])C1CC1C	REAL300017866991	0	38	-2.0	-111.51	339.41	4.71	-106.80
CC1CC1C(NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017866992	0	35	-2.0	-120.01	323.88	2.92	-117.09
CC1CC1C(NS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017866993	0	38	-2.0	-100.96	339.44	6.10	-94.86
CC1CC1C(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017866994	0	34	-2.0	-111.19	332.75	5.67	-105.52
CC1CC1C(NS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017866995	0	40	-2.0	-97.85	351.56	6.37	-91.48
CC1CC1C(NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F)C(=O)[O-]	REAL300017866996	0	34	-2.0	-105.85	321.53	5.01	-100.84
CC1CC1C(NS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017866997	0	37	-2.0	-102.30	335.70	5.72	-96.58
COC1=CC=C(S(=O)(=O)NC(C(=O)[O-])C2CC2C)C=C1C(=O)[O-]	REAL300017866998	0	38	-2.0	-124.20	340.39	4.90	-119.30
CC1CC1C(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017866999	0	38	-2.0	-99.82	339.06	5.07	-94.75
CC1CC1C(NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017867000	0	38	-2.0	-97.99	350.40	5.18	-92.81
CC1=C(Br)C=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017933278	0	31	-1.0	-49.18	313.38	4.64	-44.54
COC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC(F)=C1F	REAL300017933279	0	32	-1.0	-51.71	314.26	3.57	-48.14
O=C([O-])C=CCNS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017933280	0	38	-1.0	-53.52	333.02	4.27	-49.25
O=C([O-])C=CCNS(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017933281	0	44	-1.0	-48.69	335.77	4.51	-44.18
CC1=NC2=C(S(=O)(=O)NCC=CC(=O)[O-])C=CC=C2C=C1	REAL300017933282	0	34	-1.0	-55.81	301.86	4.51	-51.30
O=C([O-])C=CCNS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017933283	0	34	-1.0	-57.94	313.55	4.72	-53.22
O=C([O-])C=CCNS(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017933284	0	37	-1.0	-51.85	325.79	1.36	-50.49
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933285	0	40	-1.0	-53.46	362.90	3.96	-49.50
N#CC1=CC(F)=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1Br	REAL300017933286	0	27	-1.0	-48.63	287.33	3.48	-45.15
N#CC1=CC(F)=C(S(=O)(=O)[N-]CC=CC(=O)[O-])C=C1Br	REAL300017933286	1	26	-2.0	-98.12	292.37	3.39	-94.73
CC1=CSC(C2=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C2)=N1	REAL300017933287	0	35	-1.0	-51.69	334.87	4.30	-47.39
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1F	REAL300017933288	0	32	-1.0	-52.10	316.52	3.70	-48.40
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-]CC=CC(=O)[O-])=C1F	REAL300017933288	1	31	-2.0	-109.52	321.52	3.61	-105.91
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933289	0	35	-1.0	-52.51	321.92	3.86	-48.65
CC1=C(Br)C=CC=C1CS(=O)(=O)NCC=CC(=O)[O-]	REAL300017933290	0	32	-1.0	-52.70	304.82	4.70	-48.00
O=C([O-])C=CCNS(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017933291	0	29	-1.0	-51.85	292.27	4.05	-47.80
O=C([O-])C=CCNS(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017933292	0	26	-1.0	-47.71	286.66	3.96	-43.75
CCCCCCCCOC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933293	0	51	-1.0	-49.80	428.99	7.76	-42.04
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933294	0	41	-1.0	-54.46	358.50	5.17	-49.29
O=C([O-])C=CCNS(=O)(=O)C1=CC(Cl)=C(Cl)C=C1Br	REAL300017933295	0	26	-1.0	-46.71	297.00	4.54	-42.17
O=C([O-])C=CC[N-]S(=O)(=O)C1=CC(Cl)=C(Cl)C=C1Br	REAL300017933295	1	25	-2.0	-97.19	294.78	4.14	-93.05
CCCOC1=CC=C(Br)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933296	0	36	-1.0	-50.05	333.79	5.00	-45.05
O=C([O-])C=CCNS(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017933297	0	32	-1.0	-52.35	306.57	4.69	-47.66
COC1=CC(F)=C(Br)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933298	0	30	-1.0	-48.95	296.14	3.32	-45.63
COC1=CC2=C(C=C1S(=O)(=O)NCC=CC(=O)[O-])C(=O)NCCC2	REAL300017933299	0	41	-1.0	-57.85	345.26	1.74	-56.11
CC(=O)N1CCC2=C(C=C(S(=O)(=O)NCC=CC(=O)[O-])S2)C1	REAL300017933300	0	37	-1.0	-54.37	339.89	3.34	-51.03
CC1=C(S(=O)(=O)NCC=CC(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017933301	0	33	-1.0	-51.16	318.87	5.12	-46.04
NC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=C(F)C=C1Br	REAL300017933302	0	30	-1.0	-51.03	297.61	-0.01	-51.04
NC(=O)C1=CC(S(=O)(=O)[N-]CC=CC(=O)[O-])=C(F)C=C1Br	REAL300017933302	1	29	-2.0	-101.18	302.64	-0.10	-101.28
O=C([O-])C=CCNS(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017933303	0	29	-1.0	-51.49	295.49	4.17	-47.32
CCC(C)OC1=CC=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933304	0	39	-1.0	-51.67	338.67	4.49	-47.18
O=C([O-])C=CCNS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017933305	0	33	-1.0	-55.61	314.87	4.64	-50.97
CC1=COC(C2=CC=C(C)C(S(=O)(=O)NCC=CC(=O)[O-])=C2)=N1	REAL300017933306	0	38	-1.0	-53.10	341.33	2.83	-50.27
COC(=O)C1=C(C)C=C(S(=O)(=O)NCC=CC(=O)[O-])O1	REAL300017933307	0	32	-1.0	-50.85	306.07	2.20	-48.65
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]CC=CC(=O)[O-])O1	REAL300017933307	1	31	-2.0	-102.66	303.83	1.81	-100.85
CCC1=NC(S(=O)(=O)NCC=CC(=O)[O-])=CN1CC1CC1	REAL300017933308	0	39	-1.0	-55.95	342.74	4.60	-51.35
CC(=O)N1CC2=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C2C1	REAL300017933309	0	37	-1.0	-57.37	332.08	3.29	-54.08
O=C([O-])C=CCNS(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017933310	0	29	-1.0	-57.85	298.10	2.63	-55.22
CCCOC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C(C)C	REAL300017933311	0	45	-1.0	-49.67	380.09	5.88	-43.79
CC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017933312	0	34	-1.0	-52.54	311.77	5.30	-47.24
O=C([O-])C=CCNS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017933313	0	39	-1.0	-50.19	349.60	5.15	-45.04
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017933314	0	40	-1.0	-53.15	366.11	6.18	-46.97
COC(CS(=O)(=O)NCC=CC(=O)[O-])C1=CC=C(F)C=C1	REAL300017933315	0	36	-1.0	-53.42	330.45	3.94	-49.48
O=C([O-])C=CCNS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017933316	0	38	-1.0	-54.05	332.69	4.26	-49.79
COC(=O)NC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1Cl	REAL300017933317	0	34	-1.0	-51.55	330.54	1.73	-49.82
COC(=O)C1=CC=CC2=C(S(=O)(=O)NCC=CC(=O)[O-])C=CC=C12	REAL300017933318	0	38	-1.0	-52.08	339.71	5.69	-46.39
COC(=O)NC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C	REAL300017933319	0	37	-1.0	-53.54	334.35	2.02	-51.52
CCOC1(CS(=O)(=O)NCC=CC(=O)[O-])CCOCC1	REAL300017933320	0	40	-1.0	-52.83	326.23	1.58	-51.25
COC(=O)C1=CC(F)=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1F	REAL300017933321	0	32	-1.0	-52.24	306.20	3.26	-48.98
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-]CC=CC(=O)[O-])=C1F	REAL300017933321	1	31	-2.0	-108.93	311.20	3.17	-105.76
CC(=O)N1CCC2=CC(S(=O)(=O)NCC=CC(=O)[O-])=C(Cl)C=C21	REAL300017933322	0	37	-1.0	-58.83	329.19	3.91	-54.92
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933323	0	29	-1.0	-49.01	290.25	1.44	-47.57
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017933324	0	37	-1.0	-51.47	349.26	6.93	-44.54
CC1=CC(Br)=C(F)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933325	0	29	-1.0	-47.93	290.33	4.38	-43.55
CC1=CC=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1Br	REAL300017933326	0	29	-1.0	-51.03	283.30	4.14	-46.89
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933327	0	32	-1.0	-55.64	307.52	4.01	-51.63
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C(OC)=C1	REAL300017933328	0	44	-1.0	-56.66	385.45	1.07	-55.59
CCCS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C(OC)=C1	REAL300017933328	1	43	-2.0	-96.53	382.38	1.14	-95.39
O=C([O-])C=CCNS(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017933329	0	34	-1.0	-52.05	306.67	0.57	-51.48
COC1=CC(Br)=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933330	0	30	-1.0	-49.60	299.43	2.75	-46.85
COC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017933331	0	32	-1.0	-52.65	304.16	3.57	-49.08
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933332	0	32	-1.0	-49.12	303.26	4.63	-44.49
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933333	0	39	-1.0	-51.42	339.74	4.33	-47.09
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017933334	0	33	-1.0	-54.63	313.01	3.37	-51.26
CCCCCCCCN1N=C(C)C(S(=O)(=O)NCC=CC(=O)[O-])=C1C	REAL300017933335	0	53	-1.0	-50.74	435.96	7.44	-43.30
CC(C)S(=O)(=O)NC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1F	REAL300017933336	0	40	-1.0	-52.95	359.70	0.76	-52.19
O=C([O-])C=CCNS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017933337	0	34	-1.0	-57.14	322.11	5.00	-52.14
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017933338	0	26	-1.0	-49.33	275.64	3.49	-45.84
O=C([O-])C=CCNS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017933339	0	33	-1.0	-63.86	313.26	0.69	-63.17
CCN1C(=O)OC2=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C21	REAL300017933340	0	35	-1.0	-55.00	324.56	3.79	-51.21
CC1=C(Br)C=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933341	0	29	-1.0	-49.00	282.08	4.12	-44.88
COC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1Br	REAL300017933342	0	30	-1.0	-49.57	298.56	2.80	-46.77
CS(=O)(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=C(Cl)S1	REAL300017933343	0	29	-1.0	-55.44	306.86	-0.49	-55.93
O=C([O-])C=CCNS(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017933344	0	29	-1.0	-56.25	292.59	1.88	-54.37
CC1(C)CC2=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C2O1	REAL300017933345	0	37	-1.0	-50.67	326.09	4.08	-46.59
COC(=O)C1=CC(F)=C(Br)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933346	0	32	-1.0	-50.42	325.51	4.27	-46.15
COC(=O)C1=CC(F)=C(Br)C(S(=O)(=O)[N-]CC=CC(=O)[O-])=C1	REAL300017933346	1	31	-2.0	-103.61	323.29	3.88	-99.73
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1F	REAL300017933347	0	34	-1.0	-54.63	327.59	-0.40	-55.03
CCS(=O)(=O)NCCC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])S1	REAL300017933348	0	40	-1.0	-57.56	383.94	0.46	-57.10
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C(OC)=C1	REAL300017933349	0	41	-1.0	-56.89	363.95	0.28	-56.61
CC(C)(C)C(=O)NCCC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])S1	REAL300017933350	0	45	-1.0	-56.37	403.47	3.81	-52.56
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1F	REAL300017933351	0	40	-1.0	-53.42	370.56	1.28	-52.14
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCCC1	REAL300017933352	0	41	-1.0	-61.58	354.75	3.92	-57.66
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1F	REAL300017933353	0	37	-1.0	-53.68	349.06	0.50	-53.18
CCC(=O)NCC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1OC	REAL300017933354	0	43	-1.0	-56.08	379.55	1.99	-54.09
COC1=CC=C(Br)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933355	0	30	-1.0	-50.97	294.57	2.88	-48.09
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017933356	0	41	-1.0	-53.04	362.39	3.27	-49.77
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933357	0	35	-1.0	-56.63	330.80	1.25	-55.38
O=C([O-])C=CCNS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017933358	0	28	-1.0	-50.03	296.91	2.74	-47.29
CC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1Br	REAL300017933359	0	31	-1.0	-51.60	307.70	3.94	-47.66
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933360	0	31	-1.0	-55.88	291.48	3.29	-52.59
N#CC1=CC(Br)=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933361	0	27	-1.0	-50.13	290.75	3.83	-46.30
CCOC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1Br	REAL300017933362	0	33	-1.0	-50.90	320.40	3.72	-47.18
O=C([O-])C=CCNS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017933363	0	40	-1.0	-57.72	365.88	2.26	-55.46
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933364	0	39	-1.0	-50.62	359.57	4.45	-46.17
O=C([O-])C=CCNS(=O)(=O)C1=C(Cl)C=C(F)C=C1Br	REAL300017933365	0	26	-1.0	-46.68	280.84	4.29	-42.39
O=C([O-])C=CC[N-]S(=O)(=O)C1=C(Cl)C=C(F)C=C1Br	REAL300017933365	1	25	-2.0	-99.05	279.98	3.95	-95.10
CC(C)CCOC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933366	0	42	-1.0	-49.97	360.56	5.16	-44.81
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017933367	0	40	-1.0	-49.93	343.28	5.05	-44.88
CC(C)COC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933368	0	39	-1.0	-49.98	341.60	4.55	-45.43
COC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1Cl	REAL300017933369	0	30	-1.0	-51.28	294.15	2.69	-48.59
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017933370	0	30	-1.0	-51.48	303.91	2.96	-48.52
CC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1OC(C)C	REAL300017933371	0	39	-1.0	-50.22	337.98	4.42	-45.80
COCCOC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933372	0	37	-1.0	-52.69	333.62	2.32	-50.37
COCCOC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C	REAL300017933373	0	40	-1.0	-52.54	353.68	3.06	-49.48
C=CCNC(=O)C1=CC=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933374	0	37	-1.0	-58.30	339.39	2.49	-55.81
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017933375	0	41	-1.0	-54.05	354.74	2.33	-51.72
CN(C)C(=O)C1=CC=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933376	0	36	-1.0	-59.04	320.45	2.68	-56.36
CC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C(Br)=C1	REAL300017933377	0	29	-1.0	-50.42	286.51	4.23	-46.19
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933378	0	32	-1.0	-56.51	311.00	0.41	-56.10
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933379	0	32	-1.0	-52.93	309.57	4.85	-48.08
N#CC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1Cl	REAL300017933380	0	27	-1.0	-51.42	284.85	3.63	-47.79
CC1=CC(Br)=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933381	0	29	-1.0	-48.10	284.62	4.34	-43.76
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NCC=CC(=O)[O-])=C1C	REAL300017933382	0	34	-1.0	-56.39	299.81	5.57	-50.82
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933383	0	32	-1.0	-52.41	305.02	3.54	-48.87
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933384	0	35	-1.0	-57.90	324.07	1.26	-56.64
N#CC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C(C(F)(F)F)=C1	REAL300017933385	0	30	-1.0	-52.51	294.24	4.81	-47.70
N#CC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1Cl	REAL300017933386	0	27	-1.0	-51.29	284.87	3.63	-47.66
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933387	0	42	-1.0	-54.69	360.85	4.60	-50.09
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017933388	0	38	-1.0	-54.94	357.64	0.68	-54.26
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933389	0	34	-1.0	-55.39	325.24	-1.00	-56.39
CC(=O)NCCC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])S1	REAL300017933390	0	36	-1.0	-57.09	344.44	1.77	-55.32
O=C([O-])C=CC[N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017933391	0	27	-2.0	-121.88	272.38	4.18	-117.70
O=C([O-])C=CCNS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017933391	1	28	-1.0	-57.24	270.46	4.20	-53.04
O=C([O-])C=CCNS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017933392	0	29	-1.0	-52.28	305.86	4.54	-47.74
CCOC(=O)C1=C(C)C(S(=O)(=O)NCC=CC(=O)[O-])=C(C)N1	REAL300017933393	0	39	-1.0	-53.01	344.64	3.50	-49.51
O=C([O-])C=CCNS(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017933394	0	26	-1.0	-51.73	265.48	3.65	-48.08
O=C([O-])C=CC[N-]S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017933394	1	25	-2.0	-110.80	266.03	3.38	-107.42
CC1=NC(C2=CC=C(S(=O)(=O)NCC=CC(=O)[O-])S2)=CS1	REAL300017933395	0	32	-1.0	-51.30	328.08	3.39	-47.91
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017933396	0	46	-1.0	-49.99	383.20	6.45	-43.54
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1	REAL300017933397	0	36	-1.0	-56.35	345.89	2.40	-53.95
COC(=O)C1=CC=C(C)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933398	0	35	-1.0	-53.09	318.92	4.28	-48.81
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017933399	0	28	-1.0	-53.88	282.88	4.84	-49.04
COC1=CC(F)=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1OC	REAL300017933400	0	34	-1.0	-50.90	305.58	1.78	-49.12
COC1=CC(C)=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1OC	REAL300017933401	0	37	-1.0	-51.36	322.01	2.93	-48.43
O=C([O-])C=CC[N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017933402	0	27	-2.0	-108.55	293.19	5.20	-103.35
O=C([O-])C=CCNS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017933402	1	28	-1.0	-51.14	297.15	5.56	-45.58
CC1=CC2=CC=CN=C2C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933403	0	34	-1.0	-55.21	302.20	4.61	-50.60
O=C([O-])C=CCNS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017933404	0	29	-1.0	-54.02	288.15	3.73	-50.29
CCOC(=O)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C(Br)=C1	REAL300017933405	0	35	-1.0	-51.28	341.66	5.16	-46.12
CCOC(=O)C1CCCN1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933406	0	37	-1.0	-54.10	324.03	3.22	-50.88
CNC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CN1C	REAL300017933407	0	34	-1.0	-54.82	312.52	0.46	-54.36
O=C([O-])C=CCNS(=O)(=O)C1=CC2=C(C=C1Br)NC(=O)CO2	REAL300017933408	0	32	-1.0	-51.56	315.75	0.79	-50.77
O=C([O-])C=CCNS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2	REAL300017933409	0	34	-1.0	-53.24	310.08	2.07	-51.17
COC(=O)C1=CC=C(CS(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933410	0	35	-1.0	-56.13	327.20	4.21	-51.92
COC(=O)C1CCN(S(=O)(=O)NCC=CC(=O)[O-])CC1	REAL300017933411	0	37	-1.0	-54.24	319.48	2.54	-51.70
O=C([O-])C=CCNS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017933412	0	37	-1.0	-53.29	324.14	2.96	-50.33
COC(=O)C1=CC=CC(CS(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933413	0	35	-1.0	-57.79	327.21	4.20	-53.59
CCOC(=O)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])O1	REAL300017933414	0	32	-1.0	-50.83	310.03	2.54	-48.29
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]CC=CC(=O)[O-])O1	REAL300017933414	1	31	-2.0	-102.04	307.80	2.14	-99.90
COC(=O)CCOC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933415	0	39	-1.0	-53.50	355.45	3.90	-49.60
O=C([O-])C=CCNS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017933416	0	29	-1.0	-52.14	286.34	4.97	-47.17
O=C([O-])C=CC[N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017933416	1	28	-2.0	-110.32	284.85	4.59	-105.73
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017933417	0	28	-1.0	-53.63	287.45	4.93	-48.70
O=C([O-])C=CC[N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017933417	1	27	-2.0	-110.10	286.24	4.65	-105.45
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933418	0	31	-1.0	-57.48	282.30	5.18	-52.30
O=C([O-])C=CCNS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017933419	0	28	-1.0	-49.44	293.32	4.24	-45.20
O=C([O-])C=CCNS(=O)(=O)C1=C(Br)C=CS1	REAL300017933420	0	23	-1.0	-49.15	256.78	2.24	-46.91
O=C([O-])C=CC[N-]S(=O)(=O)C1=C(Br)C=CS1	REAL300017933420	1	22	-2.0	-103.88	258.70	2.01	-101.87
CC1=C(S(=O)(=O)NCC=CC(=O)[O-])C2=CC=CN=C2C=C1	REAL300017933421	0	34	-1.0	-50.90	294.57	4.01	-46.89
O=C([O-])C=CCNS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300017933422	0	34	-1.0	-53.39	306.68	1.77	-51.62
O=C([O-])C=CCNS(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017933423	0	25	-1.0	-47.68	266.86	1.61	-46.07
O=C([O-])C=CC[N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017933423	1	24	-2.0	-99.65	276.01	1.76	-97.89
O=C([O-])C=CCNS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017933424	0	28	-1.0	-49.69	275.11	3.25	-46.44
O=C([O-])C=CCNS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017933425	0	28	-1.0	-50.86	293.03	3.96	-46.90
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933426	0	35	-1.0	-54.75	328.49	1.33	-53.42
CCN1C=C(S(=O)(=O)NCC=CC(=O)[O-])C([N+](=O)[O-])=N1	REAL300017933427	0	31	-1.0	-58.80	298.64	3.72	-55.08
CCN1C=C(S(=O)(=O)[N-]CC=CC(=O)[O-])C([N+](=O)[O-])=N1	REAL300017933427	1	30	-2.0	-113.84	296.71	3.32	-110.52
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017933428	0	28	-1.0	-58.91	281.76	4.17	-54.74
O=C([O-])C=CC[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017933428	1	27	-2.0	-116.53	279.80	3.84	-112.69
O=C([O-])C=CCNS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017933429	0	28	-1.0	-50.09	283.25	3.57	-46.52
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017933430	0	33	-1.0	-52.11	319.55	3.52	-48.59
O=C([O-])C=CCNS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017933431	0	28	-1.0	-53.34	287.44	4.93	-48.41
O=C([O-])C=CC[N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017933431	1	27	-2.0	-112.07	286.23	4.65	-107.42
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017933432	0	40	-1.0	-51.57	359.89	6.11	-45.46
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C(F)=C1	REAL300017933433	0	34	-1.0	-58.66	320.42	-0.71	-59.37
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C(F)=C1	REAL300017933433	1	33	-2.0	-95.14	317.17	-0.62	-95.76
CCOC(=O)N1CCN(S(=O)(=O)NCC=CC(=O)[O-])CC1	REAL300017933434	0	39	-1.0	-52.87	334.23	1.57	-51.30
COC1=C(S(=O)(=O)NCC=CC(=O)[O-])C2=CC=C(Cl)N=C2C=C1	REAL300017933435	0	35	-1.0	-52.71	327.70	4.06	-48.65
O=C([O-])C=CCNS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017933436	0	36	-1.0	-53.70	334.60	4.38	-49.32
CC(C)CCN(CCC(C)C)S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933437	0	48	-1.0	-48.70	382.81	5.65	-43.05
COC(=O)C1=CC=C(Br)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933438	0	32	-1.0	-52.43	319.82	4.23	-48.20
CS(=O)(=O)NC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933439	0	34	-1.0	-57.79	325.71	-0.55	-58.34
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCCC2)=C1	REAL300017933440	0	41	-1.0	-55.81	370.56	1.96	-53.85
CS(=O)(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1F	REAL300017933441	0	32	-1.0	-56.28	313.73	0.37	-55.91
COC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1Br	REAL300017933442	0	32	-1.0	-51.54	319.69	3.96	-47.58
CCOC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C2=CC=CC=C12	REAL300017933443	0	39	-1.0	-51.90	339.81	5.46	-46.44
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017933444	0	31	-1.0	-61.35	296.91	3.01	-58.34
O=C([O-])C=CCNS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017933445	0	33	-1.0	-53.47	309.19	3.95	-49.52
CS(=O)(=O)C1=CC=C(Br)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933446	0	32	-1.0	-57.64	325.81	1.09	-56.55
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017933447	0	28	-1.0	-51.74	293.04	3.95	-47.79
CCOCCOC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933448	0	40	-1.0	-52.71	355.47	3.29	-49.42
CCCCCOC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933449	0	42	-1.0	-50.01	364.49	5.41	-44.60
O=C([O-])C=CCNS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017933450	0	28	-1.0	-55.79	278.39	4.72	-51.07
O=C([O-])C=CC[N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017933450	1	27	-2.0	-118.45	280.08	4.68	-113.77
COC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1F	REAL300017933451	0	32	-1.0	-53.23	307.97	3.50	-49.73
COC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=C(Cl)C=C1Cl	REAL300017933452	0	32	-1.0	-48.60	317.53	3.92	-44.68
COC(=O)C1=CC=C(OC)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933453	0	36	-1.0	-55.28	323.81	3.29	-51.99
COC(=O)CC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])S1	REAL300017933454	0	32	-1.0	-54.21	317.99	3.44	-50.77
COC(=O)C1=CSC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933455	0	29	-1.0	-52.96	296.68	2.50	-50.46
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933456	0	38	-1.0	-53.05	334.96	4.91	-48.14
COC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1Cl	REAL300017933457	0	32	-1.0	-51.86	315.95	3.87	-47.99
COC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1C	REAL300017933458	0	35	-1.0	-51.31	319.46	4.01	-47.30
COC(=O)C1=CC=C(F)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933459	0	32	-1.0	-53.14	301.63	3.23	-49.91
O=C([O-])C=CCNS(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017933460	0	32	-1.0	-53.97	297.01	4.64	-49.33
O=C([O-])C=CCNS(=O)(=O)C1=CN=CC(Br)=C1	REAL300017933461	0	25	-1.0	-48.79	264.95	1.63	-47.16
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017933462	0	30	-1.0	-48.92	305.01	4.29	-44.63
O=C([O-])C=CCNS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017933463	0	31	-1.0	-52.69	299.31	-1.71	-54.40
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C2S1	REAL300017933464	0	40	-1.0	-51.12	361.63	4.78	-46.34
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933465	0	31	-1.0	-53.45	305.59	2.96	-50.49
COC1=CC(C)=C(Br)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933466	0	33	-1.0	-50.75	308.61	3.83	-46.92
CC(C)N1N=CC2=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C21	REAL300017933467	0	38	-1.0	-52.53	339.35	4.36	-48.17
CCCCCCN1C=C(S(=O)(=O)NCC=CC(=O)[O-])C(=O)NC1=O	REAL300017933468	0	44	-1.0	-56.50	379.62	3.43	-53.07
CCCCCCN1C=C(S(=O)(=O)[N-]CC=CC(=O)[O-])C(=O)NC1=O	REAL300017933468	1	43	-2.0	-110.84	382.62	3.19	-107.65
CC1=CN(C2=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C2F)N=C1	REAL300017933469	0	36	-1.0	-55.76	333.25	4.86	-50.90
COC(=O)C1=CC(OC)=C(S(=O)(=O)NCC=CC(=O)[O-])S1	REAL300017933470	0	33	-1.0	-52.00	322.16	1.76	-50.24
CCS(=O)(=O)NCCS(=O)(=O)NCC=CC(=O)[O-]	REAL300017933471	0	33	-1.0	-60.40	312.47	-2.42	-62.82
CC1=CC(Cl)=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017933472	0	31	-1.0	-49.87	294.57	4.07	-45.80
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(Br)O1	REAL300017933473	0	23	-1.0	-48.99	253.01	1.55	-47.44
O=C([O-])C=CC[N-]S(=O)(=O)C1=CC=C(Br)O1	REAL300017933473	1	22	-2.0	-101.26	250.77	1.15	-100.11
CC1=C(S(=O)(=O)NCC=CC(=O)[O-])OC2=CC=C(F)C=C12	REAL300017933474	0	32	-1.0	-50.16	302.40	4.09	-46.07
O=C([O-])C=CCNS(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017933475	0	23	-1.0	-46.23	265.76	2.65	-43.58
O=C([O-])C=CC[N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017933475	1	22	-2.0	-98.91	273.87	2.69	-96.22
O=C([O-])C=CCNS(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017933476	0	29	-1.0	-49.56	293.96	4.32	-45.24
O=C([O-])C=CCNS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017933477	0	29	-1.0	-49.30	304.27	4.76	-44.54
CC1=C(S(=O)(=O)NCC=CC(=O)[O-])C2=CC(Cl)=CC=C2S1	REAL300017933478	0	32	-1.0	-50.17	312.47	5.57	-44.60
O=C([O-])C=CCNS(=O)(=O)C1=CSC2=CC=C(Cl)C=C21	REAL300017933479	0	29	-1.0	-50.11	291.39	4.23	-45.88
O=C([O-])C=CCNS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017933480	0	32	-1.0	-51.86	295.24	5.63	-46.23
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017933481	0	32	-1.0	-53.99	306.32	5.69	-48.30
COC1=CC(Br)=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1Cl	REAL300017933482	0	30	-1.0	-48.98	310.59	3.43	-45.55
CN1C=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C(=O)NCC(F)(F)F	REAL300017933483	0	37	-1.0	-53.86	353.33	1.77	-52.09
CCOC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CN1C	REAL300017933484	0	36	-1.0	-55.98	331.67	3.85	-52.13
CCOC(=O)C1CC2=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C2O1	REAL300017933485	0	40	-1.0	-54.99	362.12	5.07	-49.92
CS(=O)(=O)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1F	REAL300017933486	0	32	-1.0	-55.60	313.74	0.37	-55.23
CS(=O)(=O)CC1=CC=C(Cl)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933487	0	35	-1.0	-55.91	337.76	2.76	-53.15
CN1N=CN=C1COC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933488	0	39	-1.0	-56.81	356.05	4.40	-52.41
CC1=C(S(=O)(=O)NCC=CC(=O)[O-])SC2=CC=CC(F)=C12	REAL300017933489	0	32	-1.0	-50.87	304.24	4.71	-46.16
O=C([O-])C=CCNS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017933490	0	37	-1.0	-59.30	348.64	-0.11	-59.41
N#CC1=CC(F)=C(S(=O)(=O)[N-]CC=CC(=O)[O-])C(F)=C1	REAL300017933491	0	26	-2.0	-103.81	275.69	3.11	-100.70
N#CC1=CC(F)=C(S(=O)(=O)NCC=CC(=O)[O-])C(F)=C1	REAL300017933491	1	27	-1.0	-50.84	277.93	3.50	-47.34
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933492	0	31	-1.0	-50.46	304.01	4.78	-45.68
CSC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1Cl	REAL300017933493	0	30	-1.0	-50.75	303.84	4.30	-46.45
N#CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933494	0	29	-1.0	-60.54	278.78	2.98	-57.56
O=C([O-])C=CCNS(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017933495	0	38	-1.0	-54.75	349.71	5.32	-49.43
CN(C)C1=CC=C(Br)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933496	0	34	-1.0	-50.76	316.18	3.97	-46.79
CC1=NN2C=C(S(=O)(=O)NCC=CC(=O)[O-])C=NC2=C1Cl	REAL300017933497	0	31	-1.0	-52.96	308.08	2.68	-50.28
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933498	0	32	-1.0	-52.39	309.38	4.84	-47.55
CCC1=NN(C)C(CC)=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933499	0	38	-1.0	-51.35	322.46	3.30	-48.05
CCC1=NOC2=NC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C12	REAL300017933500	0	33	-1.0	-53.49	309.86	0.54	-52.95
CC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC([N+](=O)[O-])=C1F	REAL300017933501	0	31	-1.0	-52.66	301.69	4.14	-48.52
O=C([O-])C=CCNS(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1	REAL300017933502	0	32	-1.0	-50.06	315.83	5.71	-44.35
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933503	0	32	-1.0	-52.56	299.06	4.41	-48.15
O=C([O-])C=CCNS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017933504	0	29	-1.0	-63.16	285.86	2.68	-60.48
O=C([O-])C=CCNS(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017933505	0	29	-1.0	-51.05	305.84	4.61	-46.44
CCS(=O)(=O)[N-]C1=CC(OC)=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933506	0	40	-2.0	-101.62	360.13	0.15	-101.47
CCS(=O)(=O)NC1=CC(OC)=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933506	1	41	-1.0	-55.16	368.47	0.09	-55.07
CC(=O)NC1=CC(C)=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1Br	REAL300017933507	0	36	-1.0	-52.78	338.62	3.37	-49.41
NC(=O)COC1=CC=C(Cl)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933508	0	34	-1.0	-61.93	320.79	0.95	-60.98
O=C([O-])C=CCNS(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017933509	0	25	-1.0	-47.02	262.60	1.52	-45.50
O=C([O-])C=CC[N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017933509	1	24	-2.0	-96.71	271.83	1.63	-95.08
COC(=O)C1CCCCC1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933510	0	38	-1.0	-54.88	314.50	4.24	-50.64
COC(=O)C1(C2=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C2)CC1	REAL300017933511	0	39	-1.0	-53.07	346.96	5.46	-47.61
N#CC1=CC(Cl)=CC=C1CS(=O)(=O)NCC=CC(=O)[O-]	REAL300017933512	0	30	-1.0	-55.99	307.42	4.29	-51.70
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017933513	0	32	-1.0	-50.28	317.23	0.91	-49.37
COC1=CC(Br)=C(F)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933514	0	30	-1.0	-49.07	296.14	3.32	-45.75
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017933515	0	35	-1.0	-56.80	315.22	6.59	-50.21
CCC1=C(S(=O)(=O)NCC=CC(=O)[O-])C=C(C(=O)OC)O1	REAL300017933516	0	35	-1.0	-50.68	327.86	3.16	-47.52
O=C([O-])C=CCNS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017933517	0	43	-1.0	-58.03	363.81	4.73	-53.30
COC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C(C)=C1F	REAL300017933518	0	33	-1.0	-51.42	297.83	3.07	-48.35
O=C([O-])C=CCNS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017933519	0	46	-1.0	-57.10	372.74	4.57	-52.53
O=C([O-])C=CCNS(=O)(=O)C1CCCN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017933520	0	43	-1.0	-58.65	378.67	5.14	-53.51
O=C([O-])C=CCNS(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017933521	0	40	-1.0	-55.34	342.02	3.08	-52.26
O=C([O-])C=CCNS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017933522	0	37	-1.0	-57.49	346.93	3.56	-53.93
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933523	0	34	-1.0	-52.58	320.86	5.00	-47.58
O=C([O-])C=CCNS(=O)(=O)C1=CC(Br)=C(Cl)C=C1Cl	REAL300017933524	0	26	-1.0	-46.35	286.41	3.95	-42.40
O=C([O-])C=CC[N-]S(=O)(=O)C1=CC(Br)=C(Cl)C=C1Cl	REAL300017933524	1	25	-2.0	-98.04	295.64	4.08	-93.96
O=C([O-])C=CCNS(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017933525	0	35	-1.0	-50.96	310.68	4.25	-46.71
O=C([O-])C=CCNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCCCO1	REAL300017933526	0	44	-1.0	-52.35	382.93	5.41	-46.94
O=C([O-])C=CCNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCOC1	REAL300017933527	0	41	-1.0	-53.15	363.98	4.24	-48.91
COCCOC1=CC=C(F)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933528	0	37	-1.0	-52.90	327.99	2.99	-49.91
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933529	0	40	-1.0	-51.83	355.55	3.95	-47.88
O=C([O-])C=CCNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017933530	0	40	-1.0	-50.62	355.52	6.20	-44.42
O=C([O-])C=CCNS(=O)(=O)C1=CC(Cl)=C(Br)C=C1F	REAL300017933531	0	26	-1.0	-47.13	283.01	3.66	-43.47
O=C([O-])C=CC[N-]S(=O)(=O)C1=CC(Cl)=C(Br)C=C1F	REAL300017933531	1	25	-2.0	-100.34	288.02	3.57	-96.77
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C2O1	REAL300017933532	0	41	-1.0	-52.22	372.34	5.50	-46.72
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933533	0	38	-1.0	-53.20	339.94	5.31	-47.89
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017933534	0	26	-1.0	-48.90	272.33	3.43	-45.47
O=C([O-])C=CC[N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017933534	1	25	-2.0	-100.56	281.56	3.56	-97.00
CC1=CC=C(C)C(S(=O)(=O)NCC=CC(=O)[O-])=C1[N+](=O)[O-]	REAL300017933535	0	34	-1.0	-57.54	304.80	5.80	-51.74
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017933536	0	32	-1.0	-51.59	309.65	4.62	-46.97
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NCC=CC(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017933537	0	36	-1.0	-48.47	334.28	5.81	-42.66
COC(=O)NC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933538	0	34	-1.0	-54.32	315.80	1.05	-53.27
O=C([O-])C=CCNS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017933540	0	29	-1.0	-48.15	304.10	4.34	-43.81
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017933541	0	29	-1.0	-48.86	285.63	3.58	-45.28
CC1=CC(Br)=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933542	0	29	-1.0	-49.04	291.35	4.11	-44.93
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933543	0	37	-1.0	-54.39	314.58	0.83	-53.56
CC(=O)NC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1Br	REAL300017933544	0	33	-1.0	-53.36	322.64	2.49	-50.87
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933545	0	37	-1.0	-60.81	328.70	2.82	-57.99
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017933546	0	38	-1.0	-54.54	318.06	1.58	-52.96
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1	REAL300017933547	0	32	-1.0	-52.25	329.09	0.95	-51.30
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(Br)C(Cl)=C1Cl	REAL300017933548	0	26	-1.0	-48.24	284.87	3.92	-44.32
O=C([O-])C=CC[N-]S(=O)(=O)C1=CC=C(Br)C(Cl)=C1Cl	REAL300017933548	1	25	-2.0	-100.37	294.10	4.04	-96.33
COC1=C(F)C=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017933549	0	32	-1.0	-51.30	312.11	3.66	-47.64
COC(=O)NC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017933550	0	36	-1.0	-52.13	339.33	2.18	-49.95
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017933551	0	37	-1.0	-61.54	347.54	4.65	-56.89
COC(=O)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C(OC)=C1	REAL300017933552	0	36	-1.0	-52.07	323.84	3.31	-48.76
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933553	0	29	-1.0	-47.83	290.33	4.39	-43.44
CC1=CC(C)=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017933554	0	34	-1.0	-52.10	307.34	4.91	-47.19
O=C([O-])C=CCNS(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017933555	0	34	-1.0	-58.32	312.28	4.09	-54.23
CCS(=O)(=O)CCOC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933556	0	42	-1.0	-60.12	385.08	1.50	-58.62
CN1C(=O)N(C)C2=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C21	REAL300017933557	0	36	-1.0	-55.00	328.88	3.74	-51.26
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017933558	0	31	-1.0	-56.32	296.90	3.01	-53.31
COC1=CC(F)=C(S(=O)(=O)NCC=CC(=O)[O-])C(F)=C1	REAL300017933559	0	30	-1.0	-50.98	286.62	2.39	-48.59
COC1=CC(F)=C(S(=O)(=O)[N-]CC=CC(=O)[O-])C(F)=C1	REAL300017933559	1	29	-2.0	-109.62	284.39	2.02	-107.60
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933560	0	34	-1.0	-55.80	325.26	-1.01	-56.81
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933561	0	35	-1.0	-55.98	320.37	4.41	-51.57
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017933562	0	30	-1.0	-51.61	278.95	2.92	-48.69
CCCOC(=O)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933563	0	38	-1.0	-51.25	346.74	5.21	-46.04
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCCCC2)=C1	REAL300017933564	0	44	-1.0	-55.00	385.75	2.81	-52.19
O=C([O-])C=CCNS(=O)(=O)C1=CC2=C(C=C1Br)OCCO2	REAL300017933565	0	32	-1.0	-51.11	309.54	2.74	-48.37
CCC(=O)NC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933566	0	36	-1.0	-56.34	325.27	2.53	-53.81
O=C([O-])C=CCNS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017933567	0	32	-1.0	-53.97	311.45	4.56	-49.41
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017933568	0	25	-1.0	-49.59	262.37	1.44	-48.15
O=C([O-])C=CCNS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017933569	0	38	-1.0	-52.80	342.36	4.81	-47.99
O=C([O-])C=CCNS(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017933570	0	26	-1.0	-49.14	268.19	3.21	-45.93
CC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C(F)(F)F	REAL300017933571	0	32	-1.0	-49.98	303.07	4.35	-45.63
O=C([O-])C=CCNS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017933572	0	32	-1.0	-51.26	321.46	3.56	-47.70
CC1=NN(C)C2=NC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C12	REAL300017933573	0	34	-1.0	-53.17	314.94	2.55	-50.62
O=C([O-])C=CCNS(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017933574	0	29	-1.0	-52.56	299.00	4.20	-48.36
O=C([O-])C=CCNS(=O)(=O)CC1CCCN1C(=O)OCC1=CC=CC=C1	REAL300017933575	0	47	-1.0	-55.16	404.51	5.79	-49.37
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017933576	0	35	-1.0	-51.50	330.18	5.67	-45.83
O=C([O-])C=CCNS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017933577	0	28	-1.0	-50.18	293.32	4.23	-45.95
COC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=C(C(=O)OC)S1	REAL300017933578	0	35	-1.0	-53.91	343.96	4.05	-49.86
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933579	0	32	-1.0	-53.16	299.24	4.40	-48.76
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017933580	0	38	-1.0	-62.93	345.23	1.33	-61.60
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)NCC=CC(=O)[O-])=CN=C2S1	REAL300017933581	0	40	-1.0	-51.75	373.04	4.45	-47.30
O=C([O-])C=CCNS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017933582	0	33	-1.0	-53.24	318.38	3.34	-49.90
O=C([O-])C=CCNS(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017933583	0	26	-1.0	-48.43	271.59	3.51	-44.92
COC1=CC(OC)=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1Br	REAL300017933584	0	34	-1.0	-51.59	319.09	2.65	-48.94
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)NCC=CC(=O)[O-])=CN=C21	REAL300017933585	0	34	-1.0	-52.65	318.31	0.24	-52.41
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC(COCC(F)(F)C(F)F)=C1	REAL300017933586	0	39	-1.0	-53.89	370.93	4.86	-49.03
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933587	0	31	-2.0	-96.91	296.86	4.33	-92.58
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1	REAL300017933588	0	28	-2.0	-100.21	293.35	3.87	-96.34
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1	REAL300017933589	0	35	-2.0	-95.52	333.54	1.97	-93.55
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933590	0	36	-2.0	-102.66	328.95	4.51	-98.15
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933591	0	35	-2.0	-103.46	319.79	3.98	-99.48
COC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1CC(=O)[O-]	REAL300017933592	0	35	-2.0	-108.01	327.57	3.52	-104.49
CC1=CC(C)=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C(=O)[O-]	REAL300017933593	0	34	-2.0	-102.68	307.61	4.84	-97.84
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933594	0	32	-2.0	-103.88	300.49	2.34	-101.54
COC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017933595	0	36	-2.0	-104.92	335.42	3.20	-101.72
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1	REAL300017933596	0	39	-2.0	-94.77	353.94	4.44	-90.33
CCOC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C(=O)[O-]	REAL300017933597	0	35	-2.0	-110.69	326.24	4.36	-106.33
O=C([O-])C=CCNS(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1	REAL300017933598	0	25	-2.0	-94.81	275.09	2.68	-92.13
O=C([O-])C=CCNS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1	REAL300017933599	0	34	-2.0	-108.30	319.27	3.16	-105.14
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1	REAL300017933600	0	38	-2.0	-100.87	356.84	4.64	-96.23
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1	REAL300017933601	0	32	-2.0	-98.44	324.20	4.21	-94.23
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(Cl)=C1	REAL300017933602	0	38	-2.0	-99.65	366.65	5.12	-94.53
CC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017933603	0	35	-2.0	-98.25	328.25	4.38	-93.87
CC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017933604	0	41	-2.0	-98.69	370.69	5.31	-93.38
O=C([O-])C=CCNS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1	REAL300017933605	0	28	-2.0	-96.30	304.76	4.24	-92.06
O=C([O-])C=CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl	REAL300017933606	0	28	-2.0	-92.48	293.84	3.91	-88.57
O=C([O-])C=CCNS(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1	REAL300017933607	0	25	-2.0	-94.10	285.35	2.91	-91.19
CC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017933608	0	34	-2.0	-106.34	310.35	4.89	-101.45
O=C([O-])C=CCNS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300017933609	0	28	-2.0	-98.51	298.38	4.00	-94.51
O=C([O-])C=CCNS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1	REAL300017933610	0	28	-2.0	-98.20	283.49	3.45	-94.75
CC1=C(C(=O)[O-])C=C(Br)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933611	0	31	-2.0	-96.84	307.49	4.78	-92.06
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300017933612	0	28	-2.0	-94.59	278.66	3.44	-91.15
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1	REAL300017933613	0	28	-2.0	-100.65	281.62	3.43	-97.22
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933614	0	31	-2.0	-97.55	305.53	4.72	-92.83
O=C([O-])C=CCNS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1	REAL300017933615	0	28	-2.0	-98.97	297.79	3.92	-95.05
O=C([O-])C=CCNS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1	REAL300017933616	0	28	-2.0	-96.10	295.45	3.83	-92.27
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1F	REAL300017933617	0	31	-2.0	-97.32	295.59	3.77	-93.55
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1Br	REAL300017933618	0	31	-2.0	-97.49	311.65	4.70	-92.79
CCOC(=O)C1=CC=C(Br)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933619	0	35	-1.0	-52.07	341.69	5.16	-46.91
COC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=C(Br)C=C1F	REAL300017933620	0	32	-1.0	-49.80	324.35	4.26	-45.54
CCOC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1F	REAL300017933621	0	35	-1.0	-52.41	329.84	4.43	-47.98
O=C([O-])C=CCNS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017933622	0	34	-1.0	-55.10	310.46	3.48	-51.62
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933623	0	45	-1.0	-57.47	351.16	5.90	-51.57
O=C([O-])C=CCNS(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017933624	0	29	-1.0	-52.18	299.30	4.43	-47.75
N#CC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C(Cl)=C1	REAL300017933625	0	27	-1.0	-50.22	271.04	3.27	-46.95
CC(=O)NC1=CC(F)=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1Cl	REAL300017933626	0	33	-1.0	-53.98	317.01	2.11	-51.87
COC1=CC(Cl)=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1Cl	REAL300017933627	0	30	-1.0	-48.73	295.78	2.74	-45.99
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933628	0	38	-1.0	-54.69	336.56	1.83	-52.86
COC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CS1	REAL300017933629	0	29	-1.0	-53.92	295.91	2.49	-51.43
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933630	0	35	-1.0	-53.08	331.36	5.34	-47.74
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017933631	0	37	-1.0	-51.53	354.03	6.18	-45.35
O=C([O-])C=CCNS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017933632	0	32	-1.0	-53.61	315.05	3.49	-50.12
O=C([O-])C=CCNS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017933633	0	32	-1.0	-50.97	331.78	4.02	-46.95
O=C([O-])C=CCNS(=O)(=O)CC1CCN(C(=O)OCC2=CC=CC=C2)CC1	REAL300017933634	0	50	-1.0	-57.27	420.93	6.59	-50.68
COC(=O)C1=CC=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1C	REAL300017933635	0	35	-1.0	-53.26	313.14	4.14	-49.12
O=C([O-])C=CCNS(=O)(=O)CC1CCCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017933636	0	50	-1.0	-61.68	421.35	6.57	-55.11
O=C([O-])C=CCNS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017933637	0	28	-1.0	-49.59	298.14	4.12	-45.47
COC1=C(F)C=C(Br)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933638	0	30	-1.0	-48.12	304.35	3.45	-44.67
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933639	0	38	-1.0	-51.78	327.80	3.43	-48.35
CCOC(=O)N1CCC(S(=O)(=O)NCC=CC(=O)[O-])CC1	REAL300017933640	0	40	-1.0	-56.57	342.85	2.73	-53.84
CC1=NC(C2=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C2)=CO1	REAL300017933641	0	35	-1.0	-54.96	325.03	1.90	-53.06
O=C([O-])C=CCNS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017933642	0	25	-1.0	-48.46	275.70	1.91	-46.55
COC1=CC=C(Cl)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933643	0	30	-1.0	-50.84	279.77	2.18	-48.66
COC(=O)C1=C(S(=O)(=O)NCC=CC(=O)[O-])C2=CC=CC=C2S1	REAL300017933644	0	35	-1.0	-52.21	334.73	5.54	-46.67
O=C([O-])C=CCNS(=O)(=O)C1CCN(C(=O)OCC2=CC=CC=C2)CC1	REAL300017933645	0	47	-1.0	-56.94	402.76	5.77	-51.17
O=C([O-])C=CCNS(=O)(=O)C1CCCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017933646	0	47	-1.0	-57.41	404.01	5.81	-51.60
O=C([O-])C=CCNS(=O)(=O)C1=CC2=C(C=C1Br)CCC(=O)N2	REAL300017933647	0	34	-1.0	-53.56	324.89	2.75	-50.81
COC(=O)CC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933648	0	35	-1.0	-54.92	325.58	4.27	-50.65
CC1=CC=C(N2C=C(S(=O)(=O)NCC=CC(=O)[O-])C=N2)C=C1	REAL300017933649	0	36	-1.0	-53.35	330.60	4.61	-48.74
O=C([O-])C=CCNS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017933650	0	44	-1.0	-58.89	388.62	4.95	-53.94
O=C([O-])C=CCNS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017933651	0	44	-1.0	-57.64	381.48	4.59	-53.05
O=C([O-])C=CCNS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017933652	0	41	-1.0	-55.78	372.20	4.11	-51.67
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NCC=CC(=O)[O-])S1	REAL300017933653	0	28	-1.0	-51.06	287.93	3.21	-47.85
CC(=O)N1CCC2=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C21	REAL300017933654	0	37	-1.0	-61.44	329.14	3.95	-57.49
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017933655	0	26	-1.0	-51.01	279.93	4.02	-46.99
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017933656	0	26	-1.0	-48.96	284.77	3.91	-45.05
COC(=O)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1F	REAL300017933657	0	32	-1.0	-53.77	307.95	3.51	-50.26
COC1=CC=C(Cl)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933658	0	30	-1.0	-50.73	285.88	3.17	-47.56
N#CC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1Br	REAL300017933659	0	27	-1.0	-51.26	289.13	3.72	-47.54
COC1=CC(C)=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1Cl	REAL300017933660	0	33	-1.0	-49.83	309.70	3.46	-46.37
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)NCC=CC(=O)[O-])S1	REAL300017933661	0	32	-1.0	-48.60	322.58	3.47	-45.13
CC(=O)NC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1F	REAL300017933662	0	33	-1.0	-53.71	309.53	1.85	-51.86
COC1=CC(Cl)=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1OC	REAL300017933663	0	34	-1.0	-50.26	308.97	2.09	-48.17
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017933664	0	30	-1.0	-51.98	294.11	2.47	-49.51
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017933665	0	29	-1.0	-49.46	292.96	3.89	-45.57
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C	REAL300017933666	0	37	-1.0	-55.45	340.50	-0.21	-55.66
CCOC(=O)C1=CC2=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C2S1	REAL300017933667	0	38	-1.0	-52.24	363.26	5.87	-46.37
COC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C(Br)=C1	REAL300017933668	0	30	-1.0	-50.72	294.56	2.87	-47.85
CS(=O)(=O)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=N1	REAL300017933669	0	31	-1.0	-59.34	305.40	-1.56	-60.90
O=C([O-])C=CCNS(=O)(=O)C1=CC2=CC(Br)=CC=C2OC1	REAL300017933670	0	32	-1.0	-50.03	315.61	3.97	-46.06
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933671	0	32	-1.0	-53.35	290.75	3.93	-49.42
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017933672	0	26	-1.0	-47.98	267.03	3.39	-44.59
O=C([O-])C=CCNS(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017933673	0	26	-1.0	-48.71	281.83	4.10	-44.61
COC1=CC2=C(C=C1S(=O)(=O)NCC=CC(=O)[O-])OCC(=O)N2	REAL300017933674	0	36	-1.0	-53.71	319.82	-0.12	-53.83
O=C([O-])C=CCNS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1Br	REAL300017933675	0	29	-1.0	-48.96	303.85	4.57	-44.39
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017933676	0	26	-1.0	-51.07	267.50	3.19	-47.88
COC(=O)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1OC	REAL300017933677	0	36	-1.0	-53.36	330.72	3.54	-49.82
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933678	0	30	-1.0	-54.48	299.89	0.12	-54.36
CC1(C)CC2=CC=CC(S(=O)(=O)NCC=CC(=O)[O-])=C2O1	REAL300017933679	0	37	-1.0	-52.65	319.87	4.09	-48.56
N#CC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1C(F)(F)F	REAL300017933680	0	30	-1.0	-52.05	305.30	4.01	-48.04
O=C([O-])C=CCNS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl	REAL300017933681	0	28	-2.0	-94.41	291.23	3.82	-90.59
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933682	0	32	-2.0	-103.24	297.48	3.21	-100.03
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017933683	0	29	-2.0	-105.89	285.90	1.43	-104.46
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300017933684	0	32	-2.0	-99.75	308.53	4.68	-95.07
O=C([O-])C=CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br	REAL300017933685	0	28	-2.0	-96.72	293.49	4.13	-92.59
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300017933686	0	34	-2.0	-97.15	320.66	4.98	-92.17
O=C([O-])C=CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F	REAL300017933687	0	28	-2.0	-97.15	275.31	3.14	-94.01
COC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C(=O)[O-]	REAL300017933688	0	32	-2.0	-109.08	304.38	3.45	-105.63
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300017933689	0	32	-2.0	-98.15	308.18	3.67	-94.48
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1	REAL300017933690	0	32	-2.0	-100.32	314.40	3.73	-96.59
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300017933691	0	28	-2.0	-95.12	275.27	3.15	-91.97
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300017933692	0	28	-2.0	-97.22	289.59	3.79	-93.43
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933693	0	31	-2.0	-107.02	294.88	3.77	-103.25
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1	REAL300017933694	0	36	-2.0	-98.25	340.84	4.80	-93.45
O=C([O-])C=CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017933695	0	28	-2.0	-91.90	281.58	3.21	-88.69
O=C([O-])C=CC[N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F	REAL300017933695	1	27	-3.0	-164.52	286.61	3.11	-161.41
CC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017933696	0	34	-2.0	-106.35	314.59	4.59	-101.76
O=C([O-])C=CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017933697	0	30	-2.0	-94.37	305.28	4.06	-90.31
O=C([O-])C=CCNS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1Br	REAL300017933698	0	28	-2.0	-96.76	298.01	4.16	-92.60
COC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017933699	0	32	-2.0	-99.39	305.91	3.50	-95.89
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1	REAL300017933700	0	28	-2.0	-96.36	293.32	3.88	-92.48
CC1=C(Br)C=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C(=O)[O-]	REAL300017933701	0	31	-2.0	-98.73	314.94	4.55	-94.18
CC1=C(Br)C=C(C(=O)[O-])C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933702	0	31	-2.0	-97.65	309.59	4.81	-92.84
CC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017933703	0	31	-2.0	-106.01	301.94	4.04	-101.97
COC1=CC(Br)=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C(=O)[O-]	REAL300017933704	0	32	-2.0	-102.14	320.73	4.20	-97.94
CC1=CC(F)=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C(=O)[O-]	REAL300017933705	0	31	-2.0	-96.85	291.38	3.68	-93.17
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1Cl	REAL300017933706	0	31	-2.0	-97.35	297.39	4.03	-93.32
CC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017933707	0	31	-2.0	-102.92	308.33	4.34	-98.58
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933708	0	31	-2.0	-96.79	302.92	4.67	-92.12
O=C([O-])C=CCNS(=O)(=O)C1=CC(Br)=C(Cl)C(C(=O)[O-])=C1	REAL300017933709	0	28	-2.0	-96.28	308.98	4.34	-91.94
COC1=CC(Cl)=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C(=O)[O-]	REAL300017933710	0	32	-2.0	-102.18	305.99	3.51	-98.67
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F	REAL300017933711	0	32	-2.0	-95.07	313.99	3.71	-91.36
CC1=C(Br)C=C(S(=O)(=O)NCC=CC(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017933712	0	34	-2.0	-100.85	329.14	5.32	-95.53
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017933713	0	30	-2.0	-94.96	294.52	4.89	-90.07
O=C([O-])C=CCNS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1	REAL300017933714	0	30	-2.0	-111.31	303.67	4.48	-106.83
CC1=CC(C)=C(S(=O)(=O)NCC=CC(=O)[O-])C(C)=C1CC(=O)[O-]	REAL300017933715	0	40	-2.0	-104.90	334.49	5.90	-99.00
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-]	REAL300017933716	0	30	-2.0	-112.09	300.65	5.20	-106.89
CC(C)(C)C1=C(S(=O)(=O)NCC=CC(=O)[O-])C=C(C(=O)[O-])S1	REAL300017933717	0	37	-2.0	-105.71	326.60	5.18	-100.53
CC1=C(Cl)C=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C(=O)[O-]	REAL300017933718	0	31	-2.0	-98.55	310.83	4.45	-94.10
CC1=C(F)C=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C(=O)[O-]	REAL300017933719	0	31	-2.0	-97.87	302.03	4.06	-93.81
O=C([O-])C=CCNS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300017933720	0	34	-2.0	-109.21	318.13	5.52	-103.69
N#CC1=C(Cl)C=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933721	0	27	-1.0	-54.45	269.60	2.99	-51.46
COC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C(=O)N(C)C	REAL300017933722	0	40	-1.0	-55.99	351.27	2.41	-53.58
CC1CC2=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC(Cl)=C2O1	REAL300017933723	0	34	-1.0	-51.03	322.41	3.94	-47.09
CC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017933724	0	31	-1.0	-50.43	292.86	4.00	-46.43
CCOC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017933725	0	40	-1.0	-50.15	363.54	5.43	-44.72
CC1=CC=C(Br)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933726	0	29	-1.0	-50.38	286.52	4.24	-46.14
COC1=CC=CC=C1N1C=C(S(=O)(=O)NCC=CC(=O)[O-])C=N1	REAL300017933727	0	37	-1.0	-56.22	336.37	3.58	-52.64
COC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=C(F)C=C1Br	REAL300017933728	0	32	-1.0	-49.07	317.89	3.72	-45.35
COC(=O)C1=CC(S(=O)(=O)[N-]CC=CC(=O)[O-])=C(F)C=C1Br	REAL300017933728	1	31	-2.0	-101.41	322.92	3.63	-97.78
CC(=O)N(C)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933729	0	36	-1.0	-57.27	316.02	3.04	-54.23
CC(=O)NC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1C	REAL300017933730	0	36	-1.0	-58.99	323.51	2.62	-56.37
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2	REAL300017933731	0	32	-1.0	-55.22	295.27	0.38	-54.84
CN1CCCC2=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C21	REAL300017933732	0	38	-1.0	-51.43	322.85	3.38	-48.05
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017933733	0	28	-1.0	-50.37	283.34	2.06	-48.31
COC1=CC=CC(OC)=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933734	0	34	-1.0	-55.06	302.62	3.34	-51.72
O=C([O-])C=CCNS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017933735	0	32	-1.0	-54.60	300.02	1.88	-52.72
CC(C)(C)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])S1	REAL300017933736	0	35	-1.0	-49.19	321.62	4.47	-44.72
COC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC(OC)=C1	REAL300017933737	0	34	-1.0	-52.18	307.61	1.43	-50.75
N#CC1=CC=C(Cl)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933738	0	27	-1.0	-51.05	271.08	3.27	-47.78
CC1=C(S(=O)(=O)NCC=CC(=O)[O-])C2=NC=CC=C2C=C1	REAL300017933739	0	34	-1.0	-57.33	297.04	4.35	-52.98
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933740	0	34	-1.0	-48.43	299.55	4.84	-43.59
COC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=C(C)O1	REAL300017933741	0	32	-1.0	-51.41	307.42	2.37	-49.04
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017933742	0	32	-1.0	-53.95	280.17	4.09	-49.86
COC(=O)C1=NSC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933743	0	28	-1.0	-54.80	281.03	1.68	-53.12
COC(=O)C1=C(S(=O)(=O)[N-]CC=CC(=O)[O-])SC=N1	REAL300017933744	0	27	-2.0	-111.13	286.58	0.18	-110.95
COC(=O)C1=C(S(=O)(=O)NCC=CC(=O)[O-])SC=N1	REAL300017933744	1	28	-1.0	-55.88	281.60	1.06	-54.82
O=C([O-])C=CCNS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017933745	0	34	-1.0	-59.54	308.22	1.28	-58.26
O=C([O-])C=CCNS(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017933746	0	37	-1.0	-50.46	312.67	0.90	-49.56
COC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CN1C	REAL300017933747	0	33	-1.0	-56.26	309.81	2.92	-53.34
CC(C)C(=O)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933748	0	37	-1.0	-52.72	331.25	4.67	-48.05
O=C([O-])C=CCNS(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017933749	0	29	-1.0	-52.73	294.43	4.08	-48.65
O=C([O-])C=CCNS(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017933750	0	29	-1.0	-53.75	294.98	4.10	-49.65
COC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CN=C1Cl	REAL300017933751	0	29	-1.0	-50.22	289.46	0.79	-49.43
COC(=O)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=N1	REAL300017933752	0	31	-1.0	-51.84	299.36	1.65	-50.19
O=C([O-])C=CCNS(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017933753	0	25	-1.0	-50.05	266.32	2.20	-47.85
O=C([O-])C=CC[N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017933753	1	24	-2.0	-104.43	265.37	1.88	-102.55
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933754	0	32	-1.0	-50.88	320.14	3.99	-46.89
O=C([O-])C=CCNS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017933755	0	29	-1.0	-51.16	281.98	0.38	-50.78
CS(=O)(=O)CC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933756	0	35	-1.0	-61.76	333.66	1.03	-60.73
CC(=O)NC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1F	REAL300017933757	0	33	-1.0	-55.30	310.66	1.83	-53.47
CC(=O)N1CCCC2=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C21	REAL300017933758	0	40	-1.0	-60.16	340.25	4.41	-55.75
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933759	0	32	-1.0	-48.31	302.07	4.72	-43.59
CCN(CC)S(=O)(=O)C1=CC=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933760	0	43	-1.0	-56.01	385.42	2.55	-53.46
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933761	0	36	-1.0	-58.67	329.84	0.17	-58.50
CS(=O)(=O)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C(Br)=C1	REAL300017933762	0	32	-1.0	-57.78	325.82	1.09	-56.69
CC(=O)N1CCC2=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C2CC1	REAL300017933763	0	43	-1.0	-55.57	360.42	4.75	-50.82
COC(=O)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C(F)(F)F	REAL300017933764	0	35	-1.0	-53.80	333.58	4.29	-49.51
CC(C)C1=CC=C(Cl)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933765	0	35	-1.0	-49.55	310.52	4.80	-44.75
O=C([O-])C=CCNS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017933766	0	29	-1.0	-50.04	290.24	4.94	-45.10
COCCNC(=O)C1=CC=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933767	0	40	-1.0	-59.05	360.18	1.02	-58.03
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933768	0	39	-1.0	-54.95	345.67	4.22	-50.73
CCOC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1C	REAL300017933769	0	38	-1.0	-51.71	341.33	4.94	-46.77
CCOC(=O)CC1=CC=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933770	0	38	-1.0	-54.90	347.45	5.19	-49.71
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1OC	REAL300017933771	0	37	-1.0	-54.89	344.10	2.61	-52.28
CCOC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=C(F)C=C1C	REAL300017933772	0	38	-1.0	-49.82	339.51	4.70	-45.12
O=C([O-])C=CCNS(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017933773	0	32	-1.0	-52.81	310.62	4.84	-47.97
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933774	0	35	-1.0	-52.78	323.49	4.16	-48.62
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017933775	0	36	-1.0	-51.54	322.84	6.24	-45.30
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933776	0	40	-1.0	-54.77	367.77	0.62	-54.15
O=C([O-])C=CCNS(=O)(=O)CC1=CC=CC=C1Br	REAL300017933777	0	29	-1.0	-52.90	289.17	4.11	-48.79
CCOC(=O)C(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CN1C	REAL300017933778	0	38	-1.0	-54.81	350.65	4.02	-50.79
O=C([O-])C=CCNS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017933779	0	30	-1.0	-51.91	296.39	3.70	-48.21
CC1=NC(S(=O)(=O)NCC=CC(=O)[O-])=C(Br)N1C	REAL300017933780	0	29	-1.0	-53.53	289.02	2.40	-51.13
CC1=NC(S(=O)(=O)[N-]CC=CC(=O)[O-])=C(Br)N1C	REAL300017933780	1	28	-2.0	-114.62	287.01	1.89	-112.73
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933781	0	39	-1.0	-59.73	340.78	3.67	-56.06
COC(=O)C1=CC(Br)=C(S(=O)(=O)[N-]CC=CC(=O)[O-])S1	REAL300017933782	0	28	-2.0	-98.36	314.59	2.79	-95.57
COC(=O)C1=CC(Br)=C(S(=O)(=O)NCC=CC(=O)[O-])S1	REAL300017933782	1	29	-1.0	-48.27	312.50	3.00	-45.27
COC(=O)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C(F)=C1	REAL300017933783	0	32	-1.0	-51.81	301.61	3.25	-48.56
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933784	0	37	-1.0	-53.69	340.16	2.19	-51.50
CC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C(=O)OC(C)C	REAL300017933785	0	41	-1.0	-51.22	361.57	5.65	-45.57
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933786	0	38	-1.0	-56.89	352.29	2.04	-54.85
COCCOC1=C(Cl)C=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1Cl	REAL300017933787	0	37	-1.0	-50.52	369.59	3.56	-46.96
COC(=O)C1(CS(=O)(=O)NCC=CC(=O)[O-])CCCC1	REAL300017933788	0	38	-1.0	-56.19	323.09	3.89	-52.30
COCC1=CC(Cl)=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933789	0	33	-1.0	-49.86	320.43	3.06	-46.80
COC(=O)CC1=CC(Br)=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933790	0	35	-1.0	-52.17	336.97	5.30	-46.87
CC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1C(F)(F)F	REAL300017933791	0	32	-1.0	-48.95	303.07	4.34	-44.61
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017933792	0	37	-1.0	-49.96	354.04	6.19	-43.77
COC(=O)CC1=CC=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933793	0	35	-1.0	-55.05	325.58	4.26	-50.79
O=C([O-])C=CCNS(=O)(=O)CCC1=CC=CC=C1Br	REAL300017933794	0	32	-1.0	-52.12	310.08	4.77	-47.35
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017933795	0	26	-1.0	-48.33	281.20	3.02	-45.31
CC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1I	REAL300017933796	0	29	-1.0	-49.37	293.98	4.47	-44.90
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933797	0	39	-1.0	-53.59	358.48	3.19	-50.40
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933798	0	42	-1.0	-53.31	380.34	4.12	-49.19
COC(=O)C1(CS(=O)(=O)NCC=CC(=O)[O-])CCCCC1	REAL300017933799	0	41	-1.0	-55.58	334.81	4.32	-51.26
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933800	0	34	-1.0	-53.05	319.11	3.82	-49.23
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)NCC=CC(=O)[O-])=C2	REAL300017933801	0	39	-1.0	-53.78	348.45	6.66	-47.12
O=C([O-])C=CCNS(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017933802	0	29	-1.0	-52.96	303.93	4.54	-48.42
O=C([O-])C=CCNS(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017933803	0	29	-1.0	-53.70	294.81	4.15	-49.55
COC1=CC=C(Br)C(S(=O)(=O)NCC=CC(=O)[O-])=C1F	REAL300017933804	0	30	-1.0	-52.90	297.59	3.05	-49.85
COC1=CC=C(Br)C(S(=O)(=O)[N-]CC=CC(=O)[O-])=C1F	REAL300017933804	1	29	-2.0	-113.22	295.35	2.67	-110.55
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)NCC=CC(=O)[O-]	REAL300017933805	0	36	-1.0	-53.38	323.20	5.13	-48.25
O=C([O-])C=CCNS(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017933806	0	30	-1.0	-51.75	294.78	4.44	-47.31
O=C([O-])C=CCNS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017933807	0	28	-2.0	-92.51	286.03	3.22	-89.29
O=C([O-])C=CC[N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F	REAL300017933807	1	27	-3.0	-161.07	291.02	3.13	-157.94
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1OC	REAL300017933808	0	39	-2.0	-102.06	346.77	3.93	-98.13
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933809	0	32	-2.0	-97.60	297.52	3.21	-94.39
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F	REAL300017933810	0	28	-2.0	-107.05	273.44	3.10	-103.95
O=C([O-])C=CCNS(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017933811	0	35	-1.0	-55.28	310.75	3.54	-51.74
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933812	0	42	-1.0	-52.55	363.17	5.59	-46.96
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C21	REAL300017933813	0	46	-1.0	-57.78	375.66	5.30	-52.48
COC(=O)C1=CN(C)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933814	0	33	-1.0	-56.33	303.85	2.81	-53.52
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C21	REAL300017933815	0	40	-1.0	-52.33	344.19	2.91	-49.42
O=C([O-])C=CCNS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017933816	0	41	-1.0	-61.13	359.32	5.48	-55.65
CCC(=O)N1CCC2=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C21	REAL300017933817	0	40	-1.0	-61.25	349.45	4.76	-56.49
CSC1=CC=C(OC2=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C2)C=C1	REAL300017933818	0	41	-1.0	-50.88	377.53	6.69	-44.19
O=C([O-])C=CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1	REAL300017933819	0	30	-3.0	-169.67	305.50	3.95	-165.72
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933820	0	32	-2.0	-104.84	298.26	2.38	-102.46
O=C([O-])C=CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017933821	0	28	-3.0	-167.02	275.49	2.00	-165.02
O=C([O-])C=CCNS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017933821	1	29	-2.0	-100.84	286.45	1.12	-99.72
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933822	0	31	-2.0	-103.49	296.24	4.33	-99.16
O=C([O-])C=CCNS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1	REAL300017933823	0	25	-2.0	-94.34	268.57	2.00	-92.34
O=C([O-])C=CCNS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017933824	0	32	-1.0	-50.81	315.48	3.73	-47.08
O=C([O-])C=CCNS(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017933825	0	32	-1.0	-52.88	299.36	0.05	-52.83
O=C([O-])C=CC[N-]S(=O)(=O)C1=C(Br)C=CO1	REAL300017933826	0	22	-2.0	-104.38	248.16	1.11	-103.27
O=C([O-])C=CCNS(=O)(=O)C1=C(Br)C=CO1	REAL300017933826	1	23	-1.0	-50.06	248.53	1.49	-48.57
COC1=C(F)C=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1F	REAL300017933827	0	30	-1.0	-49.66	294.50	2.37	-47.29
COC1=CC(F)=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1F	REAL300017933828	0	30	-1.0	-49.75	282.58	1.96	-47.79
CCCCCOC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C(C)C	REAL300017933829	0	51	-1.0	-49.55	423.09	7.44	-42.11
COC1=CC(C(C)C)=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C	REAL300017933830	0	42	-1.0	-49.92	352.12	4.95	-44.97
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933831	0	36	-1.0	-50.52	313.45	4.18	-46.34
CCOCCOC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C(C)C	REAL300017933832	0	49	-1.0	-52.20	414.08	5.30	-46.90
CC(C)(C)C1=NC=C(S(=O)(=O)NCC=CC(=O)[O-])S1	REAL300017933833	0	34	-1.0	-49.42	317.30	2.49	-46.93
N#CC1(C2=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C2)CC1	REAL300017933834	0	34	-1.0	-55.26	316.88	5.04	-50.22
COC1=C(F)C=CC(F)=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933835	0	30	-1.0	-51.27	287.17	3.47	-47.80
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-]CC=CC(=O)[O-]	REAL300017933835	1	29	-2.0	-109.90	282.82	3.11	-106.79
CC1=C(Br)C(S(=O)(=O)NCC=CC(=O)[O-])=C(C)S1	REAL300017933836	0	29	-1.0	-48.18	293.30	4.21	-43.97
CC1=CC(Cl)=C(S(=O)(=O)NCC=CC(=O)[O-])C(Br)=C1	REAL300017933837	0	29	-1.0	-49.55	295.75	4.88	-44.67
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C21	REAL300017933838	0	43	-1.0	-61.22	357.29	4.87	-56.35
O=C([O-])C=CCNS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017933839	0	32	-1.0	-52.05	302.30	3.46	-48.59
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C21	REAL300017933840	0	40	-1.0	-53.71	345.76	4.31	-49.40
CN1N=C(Br)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933841	0	26	-1.0	-48.79	270.59	0.94	-47.85
O=C([O-])C=CCNS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017933842	0	28	-1.0	-49.23	282.77	2.02	-47.21
O=C([O-])C=CCNS(=O)(=O)C1=CNC2=CC(Br)=CC=C21	REAL300017933843	0	30	-1.0	-52.45	296.61	3.07	-49.38
O=C([O-])C=CCNS(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017933844	0	30	-1.0	-51.42	296.54	3.06	-48.36
O=C([O-])C=CCNS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017933845	0	29	-1.0	-58.28	293.54	2.53	-55.75
CC1=CC(C)=C(S(=O)(=O)NCC=CC(=O)[O-])C(C)=C1F	REAL300017933846	0	35	-1.0	-48.51	296.76	4.85	-43.66
COC1=CC=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1OC	REAL300017933847	0	34	-1.0	-51.73	296.29	2.62	-49.11
O=C([O-])C=CCNS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017933848	0	35	-1.0	-57.83	316.97	0.05	-57.78
N#CC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1Br	REAL300017933849	0	27	-1.0	-51.08	289.15	3.73	-47.35
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(CCCNC(=O)C(F)(F)F)C=C1	REAL300017933850	0	42	-1.0	-54.43	392.99	3.80	-50.63
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(CCC[N-]C(=O)C(F)(F)F)C=C1	REAL300017933850	1	41	-2.0	-88.24	390.02	2.21	-86.03
COC1=CC=C(F)C(S(=O)(=O)NCC=CC(=O)[O-])=C1OC	REAL300017933851	0	34	-1.0	-52.73	308.06	3.14	-49.59
COC(=O)C1=C(Br)OC(S(=O)(=O)[N-]CC=CC(=O)[O-])=C1	REAL300017933852	0	28	-2.0	-98.86	305.03	1.81	-97.05
COC(=O)C1=C(Br)OC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933852	1	29	-1.0	-49.86	307.27	2.20	-47.66
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(I)S1	REAL300017933853	0	23	-1.0	-47.88	268.78	3.02	-44.86
CN1C=C(S(=O)(=O)NCC=CC(=O)[O-])C(C2CCCC2)=N1	REAL300017933854	0	39	-1.0	-51.65	322.97	3.10	-48.55
N#CC1=C(S(=O)(=O)NCC=CC(=O)[O-])C2=CC=CC=C2S1	REAL300017933855	0	30	-1.0	-51.42	299.48	4.75	-46.67
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1	REAL300017933856	0	32	-2.0	-101.74	320.88	3.94	-97.80
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017933857	0	30	-1.0	-52.10	287.88	2.41	-49.69
O=C([O-])C=CCNS(=O)(=O)C1=CNC2=CC=C(Br)C=C21	REAL300017933858	0	30	-1.0	-54.27	296.54	3.09	-51.18
O=C([O-])C=CCNS(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017933859	0	29	-1.0	-53.29	278.06	2.05	-51.24
O=C([O-])C=CC[N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017933859	1	28	-2.0	-113.49	275.83	1.65	-111.84
O=C([O-])C=CCNS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017933860	0	26	-2.0	-89.39	279.85	2.47	-86.92
CC1=CC(C)=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1Br	REAL300017933861	0	32	-1.0	-48.98	302.85	4.92	-44.06
O=C([O-])C=CCNS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017933862	0	32	-1.0	-50.33	316.84	3.96	-46.37
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933863	0	44	-1.0	-49.32	362.78	6.84	-42.48
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017933864	0	32	-1.0	-50.59	319.85	4.70	-45.89
O=C([O-])C=CCNS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017933865	0	37	-1.0	-50.62	339.40	5.68	-44.94
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933866	0	39	-1.0	-56.88	338.43	1.23	-55.65
COC1=C(S(=O)(=O)NCC=CC(=O)[O-])C2=NC=CC=C2C=C1	REAL300017933867	0	35	-1.0	-59.81	314.06	4.04	-55.77
COC(=O)C1=NN(C)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933868	0	32	-1.0	-51.94	304.92	1.17	-50.77
O=C([O-])C=CCNS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017933869	0	30	-1.0	-50.15	305.07	4.17	-45.98
COC(=O)C1=CC2=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C2C=C1	REAL300017933870	0	38	-1.0	-53.10	349.31	5.73	-47.37
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC(C(F)(F)CC(F)(F)F)=C1	REAL300017933871	0	35	-1.0	-53.40	337.65	5.42	-47.98
CC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CN=C1C(F)(F)F	REAL300017933872	0	31	-1.0	-50.40	299.55	2.64	-47.76
O=C([O-])C=CCNS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017933873	0	29	-1.0	-48.40	293.78	3.90	-44.50
O=C([O-])C=CCNS(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017933874	0	26	-1.0	-50.54	269.45	3.36	-47.18
O=C([O-])C=CCNS(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017933875	0	26	-1.0	-49.61	280.38	2.92	-46.69
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017933876	0	29	-1.0	-48.95	300.54	4.25	-44.70
CCCC(=O)C1=CC=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933877	0	37	-1.0	-57.19	333.22	4.86	-52.33
O=C([O-])C=CCNS(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017933878	0	37	-1.0	-50.09	318.26	5.86	-44.23
CC1(C)OC(=O)C2=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C21	REAL300017933879	0	36	-1.0	-57.73	328.87	4.51	-53.22
O=C([O-])C=CCNS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017933880	0	32	-1.0	-50.12	311.05	3.86	-46.26
N#CC1=CC=C(OC(F)F)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933881	0	31	-1.0	-51.88	299.66	3.33	-48.55
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933882	0	36	-1.0	-50.15	344.82	3.60	-46.55
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017933883	0	35	-1.0	-60.41	322.75	2.80	-57.61
O=C([O-])C=CCNS(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017933884	0	26	-1.0	-51.44	267.89	3.25	-48.19
O=C([O-])C=CCNS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017933885	0	29	-1.0	-50.29	279.91	4.49	-45.80
COC(=O)C1=C(C)SC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933886	0	32	-1.0	-50.40	314.81	3.17	-47.23
O=C([O-])C=CCNS(=O)(=O)C1=CC2=C(Br)C=NC=C2S1	REAL300017933887	0	28	-1.0	-48.85	303.00	3.05	-45.80
CNC(=O)NC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933888	0	35	-1.0	-57.27	319.83	0.34	-56.93
CS(=O)(=O)C1=CSC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933889	0	29	-1.0	-58.01	302.57	-0.67	-58.68
COC1=CC(F)=C(F)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933890	0	30	-1.0	-49.37	281.83	2.77	-46.60
CN1C=C(S(=O)(=O)NCC=CC(=O)[O-])C(C2CCOCC2)=N1	REAL300017933891	0	40	-1.0	-52.60	347.16	1.95	-50.65
CC(F)(F)C1=CC=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933892	0	32	-1.0	-51.55	301.85	4.36	-47.19
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL300017933893	0	30	-1.0	-52.19	287.89	2.40	-49.79
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C(Cl)=C1	REAL300017933894	0	33	-1.0	-50.07	337.97	2.75	-47.32
O=C([O-])C=CCNS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1	REAL300017933895	0	41	-1.0	-50.26	344.14	5.49	-44.77
CC1=CC(C)=C(S(=O)(=O)NCC=CC(=O)[O-])C2=NC=CC=C12	REAL300017933896	0	37	-1.0	-55.95	320.08	5.17	-50.78
O=C([O-])C=CCNS(=O)(=O)N1CCC(C(F)(F)F)CC1	REAL300017933897	0	34	-1.0	-51.22	302.25	2.82	-48.40
O=C([O-])C=CCNS(=O)(=O)C1=CC2=C(Br)C=CC=C2S1	REAL300017933898	0	29	-1.0	-50.72	307.91	4.83	-45.89
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F	REAL300017933899	0	28	-2.0	-107.97	278.00	3.14	-104.83
O=C([O-])C=CCNS(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1	REAL300017933900	0	28	-2.0	-98.95	287.91	3.48	-95.47
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933901	0	36	-1.0	-51.40	328.32	4.01	-47.39
O=C([O-])C=CCNS(=O)(=O)C1=CN(C2CCCCC2)N=C1	REAL300017933902	0	39	-1.0	-51.26	335.02	3.78	-47.48
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300017933903	0	37	-1.0	-50.41	337.32	5.67	-44.74
CC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC(C)=C1Br	REAL300017933904	0	32	-1.0	-48.81	306.32	4.57	-44.24
O=C([O-])C=CCNS(=O)(=O)C=CC1=CC=CC=C1Br	REAL300017933905	0	30	-1.0	-51.69	298.79	4.52	-47.17
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)NCC=CC(=O)[O-])=C2	REAL300017933906	0	32	-1.0	-50.73	333.72	4.05	-46.68
O=C([O-])C=CC[N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F	REAL300017933907	0	25	-2.0	-105.06	276.20	3.34	-101.72
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017933908	0	28	-1.0	-51.29	282.50	1.77	-49.52
O=C([O-])C=CC[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F	REAL300017933908	1	27	-2.0	-102.17	287.40	1.71	-100.46
O=C([O-])C=CCNS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21	REAL300017933909	0	31	-1.0	-56.45	305.09	4.01	-52.44
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21	REAL300017933910	0	31	-1.0	-56.45	301.78	3.82	-52.63
CC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C2=CC=CC=C12	REAL300017933911	0	35	-1.0	-52.54	307.29	5.73	-46.81
COC1=CC=C(Br)C(F)=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933912	0	30	-1.0	-52.95	300.49	3.83	-49.12
COC1=CC=C(Br)C(F)=C1S(=O)(=O)[N-]CC=CC(=O)[O-]	REAL300017933912	1	29	-2.0	-114.20	298.25	3.44	-110.76
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OCCF)C=C1	REAL300017933913	0	33	-1.0	-52.95	306.58	3.20	-49.75
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C21	REAL300017933914	0	40	-1.0	-52.38	353.22	4.34	-48.04
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017933915	0	26	-1.0	-49.56	268.93	3.13	-46.43
O=C([O-])C=CC[N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F	REAL300017933915	1	25	-2.0	-102.56	273.93	3.03	-99.53
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)NCC=CC(=O)[O-])O1	REAL300017933916	0	32	-1.0	-60.41	312.28	-0.88	-61.29
CN1C=C(S(=O)(=O)NCC=CC(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300017933917	0	36	-1.0	-52.03	315.88	3.73	-48.30
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1	REAL300017933918	0	32	-1.0	-52.72	317.31	0.42	-52.30
O=C([O-])C=CCNS(=O)(=O)C=CC1=CC=CC(Br)=C1	REAL300017933919	0	30	-1.0	-50.66	301.83	4.62	-46.04
O=C([O-])C=CCNS(=O)(=O)C=CC1=CC=C(Br)C=C1	REAL300017933920	0	30	-1.0	-50.56	301.82	4.63	-45.93
COC(=O)C1CCCCN1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933921	0	37	-1.0	-52.96	313.21	3.67	-49.29
CC1(C)CCC(C)(C)C2=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C21	REAL300017933922	0	48	-1.0	-49.58	378.21	7.00	-42.58
N#CC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300017933923	0	29	-1.0	-56.60	294.09	3.64	-52.96
COC1=CC=C(C=C(C)S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933924	0	37	-1.0	-50.97	321.96	3.70	-47.27
COC(=O)C=CC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933925	0	36	-1.0	-53.16	335.29	4.72	-48.44
CCOC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=NN1	REAL300017933926	0	32	-1.0	-52.19	308.83	0.63	-51.56
CCOC(=O)C1=N[N-]C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933926	1	31	-2.0	-92.04	303.39	0.54	-91.50
CCOC(=O)C1=CC(S(=O)(=O)NCC=CC(=O)[O-])=N[N-]1	REAL300017933926	1	31	-2.0	-92.00	303.44	0.54	-91.46
COC1=CSC(S(=O)(=O)NCC=CC(=O)[O-])=C1OC	REAL300017933927	0	31	-1.0	-51.43	297.41	0.68	-50.75
O=C([O-])C=CCNC(=O)N1CCC(CC2=CC=CC=C2)CC1	REAL300017933928	0	43	-1.0	-48.40	344.73	8.94	-39.46
CC(C)(C)OC(=O)N1CCN(C(=O)NCC=CC(=O)[O-])CC1	REAL300017933929	0	44	-1.0	-49.19	349.33	5.50	-43.69
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)NCC=CC(=O)[O-]	REAL300017933930	0	45	-1.0	-51.19	363.46	6.02	-45.17
COC1=C(Br)C=CC(F)=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933931	0	30	-1.0	-50.39	299.26	4.00	-46.39
COC1=C(Br)C=CC(F)=C1S(=O)(=O)[N-]CC=CC(=O)[O-]	REAL300017933931	1	29	-2.0	-109.00	297.03	3.67	-105.33
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL300017933932	0	30	-1.0	-51.95	297.34	3.62	-48.33
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1	REAL300017933933	0	30	-1.0	-51.94	294.12	2.47	-49.47
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F	REAL300017933934	0	29	-1.0	-54.02	278.20	4.38	-49.64
O=C([O-])C=CCNS(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1	REAL300017933935	0	35	-1.0	-50.40	327.50	3.31	-47.09
O=C([O-])C=CCNS(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017933936	0	23	-1.0	-46.90	273.70	2.93	-43.97
O=C([O-])C=CC[N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL300017933936	1	22	-2.0	-96.07	271.47	2.54	-93.53
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933937	0	39	-1.0	-52.50	339.66	5.24	-47.26
CC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC2=C1N(C)C(=O)C2(C)C	REAL300017933938	0	43	-1.0	-52.23	367.06	4.73	-47.50
O=C([O-])C=CCNS(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21	REAL300017933939	0	29	-1.0	-49.97	304.89	4.24	-45.73
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1	REAL300017933940	0	31	-1.0	-53.20	300.09	3.46	-49.74
O=C([O-])C=CCNS(=O)(=O)C1=C(I)C=CS1	REAL300017933941	0	23	-1.0	-48.42	262.98	2.70	-45.72
O=C([O-])C=CC[N-]S(=O)(=O)C1=C(I)C=CS1	REAL300017933941	1	22	-2.0	-102.71	264.89	2.47	-100.24
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300017933942	0	37	-1.0	-51.96	339.05	5.74	-46.22
CC(F)(F)C1=CC=CC=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933943	0	32	-1.0	-55.18	285.50	4.84	-50.34
O=C([O-])C=CCNS(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1	REAL300017933944	0	31	-1.0	-53.98	303.51	1.41	-52.57
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(Cl)C2=NSN=C21	REAL300017933945	0	27	-1.0	-51.62	283.79	1.69	-49.93
C=C(C)COC1=CC=CC(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933946	0	37	-1.0	-52.20	332.30	4.45	-47.75
CC1=C(S(=O)(=O)NCC=CC(=O)[O-])C2=NSN=C2C=C1	REAL300017933947	0	30	-1.0	-53.87	286.65	2.20	-51.67
O=C([O-])C=CCNS(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1	REAL300017933948	0	32	-1.0	-50.14	311.27	5.60	-44.54
O=C([O-])C=CCNS(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1	REAL300017933949	0	36	-1.0	-49.86	339.56	6.76	-43.10
CCC1=CC(S(=O)(=O)NCC=CC(=O)[O-])=CC=C1Br	REAL300017933950	0	32	-1.0	-48.54	307.68	4.69	-43.85
CC1=NN(C2CCCC2)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933951	0	39	-1.0	-49.48	335.40	4.01	-45.47
COCCC1=CC=C(OC)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933952	0	40	-1.0	-52.26	345.72	3.15	-49.11
O=C([O-])C=CCNS(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl	REAL300017933953	0	32	-1.0	-51.19	295.98	5.13	-46.06
CN1N=C2CCOCC2=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933954	0	34	-1.0	-50.39	299.28	0.51	-49.88
O=C([O-])C=CCNS(=O)(=O)C1=CC(Br)=C2OCCOC2=C1	REAL300017933955	0	32	-1.0	-51.35	313.47	2.66	-48.69
CC(=O)OCC1CCN(S(=O)(=O)NCC=CC(=O)[O-])CC1	REAL300017933956	0	40	-1.0	-53.64	343.85	3.61	-50.03
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933957	0	40	-1.0	-56.64	358.18	3.16	-53.48
O=C([O-])C=CCNS(=O)(=O)N1CCN(CC(F)F)CC1	REAL300017933958	0	36	-1.0	-50.94	310.86	0.60	-50.34
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL300017933959	0	41	-1.0	-50.90	350.52	3.21	-47.69
COC1=NC=C(Cl)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933960	0	29	-1.0	-49.02	283.72	0.52	-48.50
O=C([O-])C=CCNS(=O)(=O)C1=CSC(C(F)(F)F)=N1	REAL300017933961	0	25	-1.0	-52.67	275.97	0.80	-51.87
O=C([O-])C=CCNS(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl	REAL300017933962	0	30	-1.0	-50.43	311.50	4.95	-45.48
COC(=O)C1=NC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1C	REAL300017933963	0	34	-1.0	-51.56	315.41	2.19	-49.37
N#CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933964	0	29	-1.0	-56.43	286.89	4.71	-51.72
O=C([O-])C=CCNS(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL300017933965	0	33	-1.0	-50.41	303.87	4.09	-46.32
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300017933966	0	33	-1.0	-50.95	308.49	5.02	-45.93
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C1	REAL300017933967	0	40	-1.0	-51.10	357.43	6.39	-44.71
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300017933968	0	33	-1.0	-51.96	310.15	5.06	-46.90
O=C([O-])C=CCNS(=O)(=O)C1=CNC2=CC(Cl)=CC=C21	REAL300017933969	0	30	-1.0	-52.44	292.03	2.97	-49.47
O=C([O-])C=CCNS(=O)(=O)C1=CC(C(F)F)=CC=C1F	REAL300017933970	0	29	-1.0	-51.60	279.07	3.45	-48.15
CN(C1CCS(=O)(=O)C1)S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933971	0	34	-1.0	-59.12	306.89	-1.37	-60.49
O=C([O-])C=CCNS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1	REAL300017933972	0	35	-2.0	-104.96	322.53	5.27	-99.69
O=C([O-])C=CCNS(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL300017933973	0	33	-1.0	-53.27	304.18	5.21	-48.06
COC1=CC=C(I)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933974	0	30	-1.0	-50.33	299.44	3.40	-46.93
CC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C(Cl)=C1Cl	REAL300017933975	0	29	-1.0	-50.19	284.25	3.94	-46.25
O=C([O-])C=CCNS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F	REAL300017933976	0	30	-1.0	-48.06	292.87	2.38	-45.68
O=C([O-])C=CCNS(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017933977	0	33	-1.0	-51.30	312.60	3.71	-47.59
O=C([O-])C=CC[N-]S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL300017933977	1	32	-2.0	-107.58	314.34	3.49	-104.09
CC(C)C1=CC=C(COC2=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C=C2)C=C1	REAL300017933978	0	49	-1.0	-51.21	420.12	8.04	-43.17
COC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C(C(F)F)=C1	REAL300017933979	0	33	-1.0	-51.12	300.25	3.47	-47.65
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)NCC=CC(=O)[O-]	REAL300017933980	0	32	-1.0	-48.96	305.86	0.98	-47.98
CC1=CC=C(S(=O)(=O)NCC=CC(=O)[O-])C2=NC=CC=C12	REAL300017933981	0	34	-1.0	-55.58	298.58	4.48	-51.10
O=C([O-])C=CCNS(=O)(=O)N1CC=C(Br)CC1	REAL300017933982	0	29	-1.0	-49.46	280.08	2.54	-46.92
CCC1=C(S(=O)(=O)NCC=CC(=O)[O-])C=C(C(=O)[O-])O1	REAL300017933983	0	31	-2.0	-99.85	301.43	3.31	-96.54
CC1=CC=C(OC(C)C)C(S(=O)(=O)NCC=CC(=O)[O-])=C1	REAL300017933984	0	39	-1.0	-51.48	330.28	4.86	-46.62
O=C([O-])C=CCNS(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21	REAL300017933985	0	33	-1.0	-52.96	314.27	3.46	-49.50
C#CCC[C@H](NS(=O)(=O)C1=CN(CC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017933986	0	36	-2.0	-118.16	339.99	5.14	-113.02
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1C(C)C)C(=O)[O-]	REAL300017933987	0	41	-2.0	-113.09	361.40	6.89	-106.20
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCCC2)C(=O)[O-]	REAL300017933988	0	42	-2.0	-112.83	362.02	7.44	-105.39
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC2=C1CCC2)C(=O)[O-]	REAL300017933989	0	39	-2.0	-113.16	351.26	6.76	-106.40
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=CC(Cl)=C1)C(=O)[O-]	REAL300017933990	0	30	-1.0	-39.52	304.46	4.90	-34.62
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Cl)C(=O)[O-]	REAL300017933991	0	32	-2.0	-100.56	325.37	5.50	-95.06
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017933992	0	32	-2.0	-113.67	324.56	5.32	-108.35
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017933993	0	32	-2.0	-108.84	312.04	4.92	-103.92
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017933994	0	35	-2.0	-117.39	328.06	5.45	-111.94
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C(=O)[O-]	REAL300017933995	0	32	-2.0	-105.63	312.03	4.92	-100.71
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1C)C(=O)[O-]	REAL300017933996	0	38	-2.0	-111.12	341.77	6.32	-104.80
C#CCC[C@H](NS(=O)(=O)C1=CC=C(CC(=O)[O-])S1)C(=O)[O-]	REAL300017933997	0	32	-2.0	-99.27	324.37	4.83	-94.44
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1C)C(=O)[O-]	REAL300017933998	0	35	-2.0	-108.27	320.95	5.66	-102.61
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CS1)C(=O)[O-]	REAL300017933999	0	29	-2.0	-105.58	305.23	3.95	-101.63
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1CC)C(=O)[O-]	REAL300017934000	0	38	-2.0	-108.71	340.47	6.60	-102.11
C#CCC[C@H](NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)C(F)F)C(=O)[O-]	REAL300017934268	0	36	-1.0	-48.90	323.67	3.62	-45.28
C#CCC[C@H](NS(=O)(=O)CCC1=CC=CS1)C(=O)[O-]	REAL300017934269	0	33	-1.0	-42.25	314.30	4.86	-37.39
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)CC)=CC=C1Cl)C(=O)[O-]	REAL300017934270	0	38	-1.0	-48.94	359.98	6.20	-42.74
C#CCC[C@H](NS(=O)(=O)CC1=CC=C(C)C(C)=C1)C(=O)[O-]	REAL300017934271	0	39	-1.0	-44.19	341.00	6.19	-38.00
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Cl)C(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017934272	0	36	-1.0	-45.17	354.11	2.29	-42.88
C#CCC[C@H](NS(=O)(=O)C1=CC=C2OC(F)(F)OC2=C1)C(=O)[O-]	REAL300017934273	0	33	-1.0	-40.44	323.18	3.46	-36.98
C#CCC[C@H](NS(=O)(=O)C1=COC(C(=O)N(C)C)=C1C)C(=O)[O-]	REAL300017934274	0	40	-1.0	-47.84	352.46	3.23	-44.61
C#CCC[C@H](NS(=O)(=O)C1=CC(Br)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017934275	0	34	-1.0	-47.56	337.14	1.71	-45.85
C#CCC[C@H](NS(=O)(=O)CCC1=CC=C2OCCC2=C1)C(=O)[O-]	REAL300017934276	0	41	-1.0	-44.58	362.16	5.67	-38.91
C#CCC[C@H](NS(=O)(=O)CC1=CC(Cl)=CC=C1Br)C(=O)[O-]	REAL300017934277	0	33	-1.0	-41.87	336.19	6.07	-35.80
C#CCC[C@H](NS(=O)(=O)C1=CN=C2ON=C(C3CC3)C2=C1)C(=O)[O-]	REAL300017934278	0	38	-1.0	-45.08	352.47	2.89	-42.19
C#CCC[C@H](NS(=O)(=O)C1=CN=C2ON=C(C3=CC=CC=C3)C2=C1)C(=O)[O-]	REAL300017934279	0	41	-1.0	-47.56	380.08	4.19	-43.37
C#CCC[C@H](NS(=O)(=O)C1=CC2=C(C=C1Cl)CCC2=O)C(=O)[O-]	REAL300017934280	0	36	-1.0	-62.19	341.86	5.78	-56.41
C#CCC[C@H](NS(=O)(=O)CC1=CC=C(Br)C=C1Cl)C(=O)[O-]	REAL300017934281	0	33	-1.0	-40.54	337.29	6.05	-34.49
C#CCC[C@H](NS(=O)(=O)CC1=CC=C(C)C=C1F)C(=O)[O-]	REAL300017934282	0	36	-1.0	-47.57	332.64	5.74	-41.83
C#CCC[C@H](NS(=O)(=O)CCC1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017934283	0	43	-1.0	-44.13	370.99	7.63	-36.50
C#CCC[C@H](NS(=O)(=O)CC1=NOC(C(C)(C)C)=C1)C(=O)[O-]	REAL300017934284	0	41	-1.0	-44.47	360.70	5.00	-39.47
C#CCC[C@H](NS(=O)(=O)C1=CC=C2C(Br)=CN(C)C2=C1)C(=O)[O-]	REAL300017934285	0	37	-1.0	-49.10	359.01	6.75	-42.35
C#CCC[C@H](NS(=O)(=O)CC1CCCS(=O)(=O)C1)C(=O)[O-]	REAL300017934286	0	39	-1.0	-48.29	342.15	1.49	-46.80
C#CCC[C@H](NS(=O)(=O)C1=CC(CCC)=CC=C1Cl)C(=O)[O-]	REAL300017934287	0	39	-1.0	-43.48	359.97	7.15	-36.33
C#CCC[C@H](NS(=O)(=O)CCC1=C(C)N=CS1)C(=O)[O-]	REAL300017934288	0	35	-1.0	-44.10	330.93	3.54	-40.56
C#CCC[C@H](NS(=O)(=O)C1=CC=C(I)C=C1)C(=O)[O-]	REAL300017934289	0	30	-1.0	-40.71	311.01	5.49	-35.22
C#CCC[C@H](NS(=O)(=O)C1=CC=CC2=CC=CC=C21)C(=O)[O-]	REAL300017934290	0	36	-1.0	-48.12	324.22	6.71	-41.41
C#CCC[C@H](NS(=O)(=O)CC1=CC=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934291	0	35	-1.0	-52.34	322.85	6.12	-46.22
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017934292	0	40	-1.0	-46.85	357.76	7.78	-39.07
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1Cl)C(=O)[O-]	REAL300017934293	0	33	-1.0	-49.07	333.21	5.79	-43.28
C#CCC[C@H](NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017934294	0	30	-1.0	-39.81	320.42	6.08	-33.73
C#CCC[C@H]([N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017934294	1	29	-2.0	-123.75	316.39	6.41	-117.34
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(C)(C)CC)C=C1)C(=O)[O-]	REAL300017934295	0	45	-1.0	-45.31	374.03	7.14	-38.17
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C)C(Cl)=C1)C(=O)[O-]	REAL300017934296	0	33	-1.0	-41.93	316.79	5.42	-36.51
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC(C)C)C=C1)C(=O)[O-]	REAL300017934297	0	40	-1.0	-45.08	352.84	5.21	-39.87
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Br)C=C1F)C(=O)[O-]	REAL300017934298	0	30	-1.0	-43.16	296.38	4.62	-38.54
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=C(F)C(F)=C1)C(=O)[O-]	REAL300017934299	0	30	-1.0	-39.15	302.57	4.53	-34.62
C#CCC[C@H]([N-]S(=O)(=O)C1=CC(F)=C(Br)C=C1F)C(=O)[O-]	REAL300017934300	0	29	-2.0	-125.01	308.53	5.37	-119.64
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=C(Br)C=C1F)C(=O)[O-]	REAL300017934300	1	30	-1.0	-39.83	303.60	4.69	-35.14
C#CCC[C@H](NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1F)C(=O)[O-]	REAL300017934301	0	33	-1.0	-41.33	314.13	5.00	-36.33
C#CCC[C@H](NS(=O)(=O)C1=CC(Br)=C(F)C=C1F)C(=O)[O-]	REAL300017934302	0	30	-1.0	-39.76	303.51	4.68	-35.08
C#CCC[C@H]([N-]S(=O)(=O)C1=CC(Br)=C(F)C=C1F)C(=O)[O-]	REAL300017934302	1	29	-2.0	-123.39	306.58	5.42	-117.97
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=C(F)C=C1F)C(=O)[O-]	REAL300017934303	0	30	-1.0	-39.43	289.20	4.13	-35.30
C#CCC[C@H]([N-]S(=O)(=O)C1=CC(F)=C(F)C=C1F)C(=O)[O-]	REAL300017934303	1	29	-2.0	-122.27	292.28	4.88	-117.39
C#CCC[C@H](NS(=O)(=O)C1=CC=CC2=NON=C21)C(=O)[O-]	REAL300017934304	0	31	-1.0	-50.97	287.16	3.02	-47.95
C#CCC[C@H](NS(=O)(=O)C1=CC=C(F)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017934305	0	33	-1.0	-39.74	327.91	5.42	-34.32
C#CCC[C@H](NS(=O)(=O)C1=CC=CC2=CC=CN=C21)C(=O)[O-]	REAL300017934306	0	35	-1.0	-50.29	306.64	5.36	-44.93
C#CCC[C@H](NS(=O)(=O)C1=CC=C(F)C=C1C(F)(F)F)C(=O)[O-]	REAL300017934307	0	33	-1.0	-39.85	307.21	5.73	-34.12
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC2=CC=CC=C2Cl)C=C1)C(=O)[O-]	REAL300017934308	0	41	-1.0	-47.90	386.82	7.70	-40.20
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(Cl)=C1F)C(=O)[O-]	REAL300017934309	0	30	-1.0	-47.31	292.79	4.53	-42.78
C#CCC[C@H](NS(=O)(=O)C1=CC=C(F)C=C1Br)C(=O)[O-]	REAL300017934310	0	30	-1.0	-41.16	306.73	5.14	-36.02
C#CCC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1OC)C(=O)[O-]	REAL300017934311	0	36	-1.0	-40.54	323.63	4.81	-35.73
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC)C(F)=C1)C(=O)[O-]	REAL300017934312	0	34	-1.0	-46.50	319.31	3.74	-42.76
C#CCC[C@H]([N-]S(=O)(=O)C1=C(F)C=C(F)C=C1F)C(=O)[O-]	REAL300017934313	0	29	-2.0	-125.70	295.82	4.41	-121.29
C#CCC[C@H](NS(=O)(=O)C1=C(F)C=C(F)C=C1F)C(=O)[O-]	REAL300017934313	1	30	-1.0	-41.66	298.08	4.69	-36.97
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Br)C(F)=C1)C(=O)[O-]	REAL300017934314	0	30	-1.0	-41.86	310.59	5.03	-36.83
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC2=CC=C(OC)C=C2)C=C1)C(=O)[O-]	REAL300017934315	0	45	-1.0	-44.50	399.49	6.45	-38.05
C#CCC[C@H](NS(=O)(=O)C1=CC=C(NC(C)=O)C(Cl)=C1)C(=O)[O-]	REAL300017934316	0	37	-1.0	-46.56	353.46	3.88	-42.68
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC(C)C)C2=CC=CC=C21)C(=O)[O-]	REAL300017934317	0	46	-1.0	-47.54	388.93	7.51	-40.03
C#CCC[C@H](NS(=O)(=O)C1=C(Cl)C=CC(C)=C1Cl)C(=O)[O-]	REAL300017934319	0	33	-1.0	-44.73	322.43	6.16	-38.57
C#CCC[C@H](NS(=O)(=O)CC1=CC=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017934320	0	33	-1.0	-40.68	337.73	6.00	-34.68
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC)C2=CC=CC=C21)C(=O)[O-]	REAL300017934321	0	40	-1.0	-47.85	351.67	6.07	-41.78
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1)C(=O)[O-]	REAL300017934322	0	37	-1.0	-43.55	331.93	1.76	-41.79
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC)C(C(N)=O)=C1)C(=O)[O-]	REAL300017934323	0	38	-1.0	-48.19	345.41	1.73	-46.46
C#CCC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C)C(=O)[O-]	REAL300017934324	0	35	-1.0	-39.23	320.80	5.77	-33.46
C#CCC[C@H](NS(=O)(=O)C1=CC=C(NC(C)=O)C=C1F)C(=O)[O-]	REAL300017934325	0	37	-1.0	-61.76	332.86	2.90	-58.86
C#CCC[C@H](NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C)C(=O)[O-]	REAL300017934326	0	35	-1.0	-43.42	315.40	5.61	-37.81
C#CCC[C@H](NS(=O)(=O)N1CCC(C(=O)OCC)CC1)C(=O)[O-]	REAL300017934327	0	44	-1.0	-42.14	378.29	5.14	-37.00
C#CCC[C@H](NS(=O)(=O)C1=C(Cl)N(C)C=N1)C(=O)[O-]	REAL300017934328	0	30	-1.0	-49.35	300.44	3.90	-45.45
C#CCC[C@H]([N-]S(=O)(=O)C1=C(Cl)N(C)C=N1)C(=O)[O-]	REAL300017934328	1	29	-2.0	-133.78	298.24	3.63	-130.15
C#CCC[C@H](NS(=O)(=O)C1=CC=C(CCNC(C)=O)C=C1)C(=O)[O-]	REAL300017934329	0	43	-1.0	-49.60	385.03	4.10	-45.50
C#CCC[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1CC)C(=O)[O-]	REAL300017934330	0	38	-1.0	-41.33	339.79	6.68	-34.65
C#CCC[C@H](NS(=O)(=O)C1=CC=C(CC(C)C)C=C1)C(=O)[O-]	REAL300017934331	0	42	-1.0	-43.14	362.48	7.00	-36.14
C#CCC[C@H](NS(=O)(=O)C1=CC=C(CCOC)C=C1)C(=O)[O-]	REAL300017934332	0	40	-1.0	-43.52	357.89	4.82	-38.70
C#CCC[C@H](NS(=O)(=O)N(CCOC)CCOC)C(=O)[O-]	REAL300017934333	0	42	-1.0	-42.47	355.54	1.60	-40.87
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1C)C(=O)[O-]	REAL300017934334	0	33	-1.0	-41.01	311.88	5.70	-35.31
C#CCC[C@H]([N-]S(=O)(=O)C1=C(F)C=C(NC(C)=O)C(Cl)=C1F)C(=O)[O-]	REAL300017934335	0	36	-2.0	-132.80	357.65	3.85	-128.95
C#CCC[C@H](NS(=O)(=O)C1=CN(C2=CC=CC=C2F)N=C1)C(=O)[O-]	REAL300017934336	0	37	-1.0	-54.55	348.54	5.64	-48.91
C#CCC[C@H](NS(=O)(=O)C1=CC=C(F)C(C(=O)OC)=C1F)C(=O)[O-]	REAL300017934337	0	36	-1.0	-48.88	338.85	4.74	-44.14
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC)C(Cl)=C1Cl)C(=O)[O-]	REAL300017934338	0	34	-1.0	-51.58	337.49	4.63	-46.95
C#CCC[C@H](NS(=O)(=O)C1=C(Br)C=C(C)S1)C(=O)[O-]	REAL300017934339	0	30	-1.0	-38.29	305.00	4.36	-33.93
C#CCC[C@H](NS(=O)(=O)C1=C(C)N(C2=CC=C(Cl)C=C2)N=C1)C(=O)[O-]	REAL300017934340	0	40	-1.0	-43.31	369.64	6.23	-37.08
C#CCC[C@H](NS(=O)(=O)C1=C(Br)OC(C(=O)OC)=C1)C(=O)[O-]	REAL300017934341	0	33	-1.0	-39.97	324.06	3.17	-36.80
C#CCC[C@H]([N-]S(=O)(=O)C1=C(Br)OC(C(=O)OC)=C1)C(=O)[O-]	REAL300017934341	1	32	-2.0	-119.08	335.33	4.04	-115.04
C#CCC[C@H](NS(=O)(=O)C1=CC2=NC=C(Cl)N=C2C=C1)C(=O)[O-]	REAL300017934342	0	34	-1.0	-43.85	334.10	3.19	-40.66
C#CCC[C@H](NS(=O)(=O)C1=CC=CC2=C(C(=O)OC)N=CC=C12)C(=O)[O-]	REAL300017934343	0	41	-1.0	-46.70	370.30	5.37	-41.33
C#CCC[C@H](NS(=O)(=O)C1=CC2=CC=C(Cl)N=C2C=C1F)C(=O)[O-]	REAL300017934344	0	35	-1.0	-50.40	332.76	4.81	-45.59
C#CCC[C@H](NS(=O)(=O)C1=C(C)SC(Br)=C1)C(=O)[O-]	REAL300017934345	0	30	-1.0	-39.55	311.86	4.91	-34.64
C#CCC[C@H](NS(=O)(=O)C1=CNC(C(=O)OC)=C1)C(=O)[O-]	REAL300017934346	0	34	-1.0	-46.47	326.98	2.71	-43.76
C#CCC[C@H](NS(=O)(=O)C1=CC=C(F)C=C1C#N)C(=O)[O-]	REAL300017934347	0	31	-1.0	-41.46	303.13	4.53	-36.93
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1C#N)C(=O)[O-]	REAL300017934348	0	31	-1.0	-41.49	313.39	4.98	-36.51
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C)C(Br)=C1)C(=O)[O-]	REAL300017934349	0	33	-1.0	-41.95	320.83	5.51	-36.44
C#CCC[C@H](NS(=O)(=O)C1=CN(CC(=O)OC)N=C1)C(=O)[O-]	REAL300017934350	0	36	-1.0	-51.08	340.70	3.10	-47.98
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Cl)C2=CC=CC=C21)C(=O)[O-]	REAL300017934351	0	36	-1.0	-44.20	337.69	7.14	-37.06
C#CCC[C@H](NS(=O)(=O)C1=CC=C(NC(C)=O)C2=CC=CC=C21)C(=O)[O-]	REAL300017934352	0	43	-1.0	-55.22	370.89	5.54	-49.68
C#CCC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C(F)(F)F)C(=O)[O-]	REAL300017934353	0	35	-1.0	-40.02	332.11	6.43	-33.59
C#CCC[C@H](NS(=O)(=O)C1=CC=C2OC(CC)=NC2=C1)C(=O)[O-]	REAL300017934354	0	38	-1.0	-47.88	348.72	2.77	-45.11
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)N2CCCC2)C(F)=C1)C(=O)[O-]	REAL300017934355	0	44	-1.0	-49.92	387.21	5.51	-44.41
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1)C(=O)[O-]	REAL300017934356	0	36	-1.0	-42.92	342.52	5.03	-37.89
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=CC(C(=O)OCC)=C1)C(=O)[O-]	REAL300017934357	0	39	-1.0	-43.69	364.38	5.96	-37.73
C#CCC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C2=CC=CN=C21)C(=O)[O-]	REAL300017934358	0	37	-1.0	-44.42	331.78	5.92	-38.50
C#CCC[C@H](NS(=O)(=O)C1=C(C)N(CC(C)C)N=C1C)C(=O)[O-]	REAL300017934359	0	45	-1.0	-45.37	375.66	5.63	-39.74
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=C(Br)S1)C(=O)[O-]	REAL300017934360	0	30	-1.0	-40.99	314.52	4.65	-36.34
C#CCC[C@H](NS(=O)(=O)CC1=CC=C(C)C(F)=C1)C(=O)[O-]	REAL300017934362	0	36	-1.0	-42.18	329.31	5.70	-36.48
C#CCC[C@H](NS(=O)(=O)C1=CC=C(CC#N)C=C1)C(=O)[O-]	REAL300017934363	0	34	-1.0	-46.65	325.83	5.53	-41.12
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=C(F)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017934364	0	36	-1.0	-41.92	346.93	5.06	-36.86
C#CCC[C@H](NS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2)C(=O)[O-]	REAL300017934365	0	42	-1.0	-46.84	367.78	5.83	-41.01
C#CCC[C@H](NS(=O)(=O)N1CCC2(CCCCC2)CC1)C(=O)[O-]	REAL300017934366	0	48	-1.0	-42.59	370.42	6.07	-36.52
C#CCC[C@H](NS(=O)(=O)C1=CC=CC2=CC=C(C)N=C21)C(=O)[O-]	REAL300017934367	0	38	-1.0	-50.73	325.98	5.84	-44.89
C#CCC[C@H](NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934368	0	38	-1.0	-53.11	346.93	6.20	-46.91
C#CCC[C@H](NS(=O)(=O)C1=CN(C2CCOCC2)N=C1)C(=O)[O-]	REAL300017934369	0	41	-1.0	-46.96	360.74	2.91	-44.05
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCCCOC)C(=O)[O-]	REAL300017934370	0	44	-1.0	-43.11	387.47	5.40	-37.71
C#CCC[C@H](NS(=O)(=O)CC1CCC(F)CC1)C(=O)[O-]	REAL300017934372	0	39	-1.0	-43.91	329.62	5.48	-38.43
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Cl)C(C)=C1)C(=O)[O-]	REAL300017934373	0	33	-1.0	-42.17	319.06	5.45	-36.72
C#CCC[C@H](NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1)C(=O)[O-]	REAL300017934374	0	36	-1.0	-53.20	331.70	5.35	-47.85
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C2=NC(C)=CS2)C=C1)C(=O)[O-]	REAL300017934375	0	39	-1.0	-45.11	367.56	5.78	-39.33
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017934376	0	36	-1.0	-49.68	346.78	5.19	-44.49
C#CCC[C@H]([N-]S(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017934376	1	35	-2.0	-132.32	355.93	5.23	-127.09
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1F)C(=O)[O-]	REAL300017934377	0	39	-1.0	-46.46	351.46	5.30	-41.16
C#CCC[C@H](NS(=O)(=O)CC1=CC=CC(Br)=C1C)C(=O)[O-]	REAL300017934378	0	36	-1.0	-42.45	338.27	6.22	-36.23
C#CCC[C@H](NS(=O)(=O)CC1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017934379	0	33	-1.0	-42.36	322.63	5.50	-36.86
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1)C(=O)[O-]	REAL300017934380	0	30	-1.0	-40.16	321.60	5.49	-34.67
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017934381	0	37	-1.0	-50.18	337.24	1.75	-48.43
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCCCCCCCC)C=C1)C(=O)[O-]	REAL300017934382	0	55	-1.0	-43.59	463.56	9.32	-34.27
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(C)(C)C(=O)OC)C=C1)C(=O)[O-]	REAL300017934383	0	45	-1.0	-54.26	393.45	6.70	-47.56
C#CCC[C@H](NS(=O)(=O)N1CCC(CC)CC1)C(=O)[O-]	REAL300017934384	0	41	-1.0	-39.55	326.12	4.41	-35.14
C#CCC[C@H](NS(=O)(=O)CCC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017934385	0	36	-1.0	-41.59	330.49	5.84	-35.75
C#CCC[C@H](NS(=O)(=O)CCC1=CC=CC=C1F)C(=O)[O-]	REAL300017934386	0	36	-1.0	-46.02	331.83	5.85	-40.17
C#CCC[C@H](NS(=O)(=O)CCC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017934387	0	36	-1.0	-45.23	340.09	6.19	-39.04
C#CCC[C@H](NS(=O)(=O)C1=CC(Br)=C(F)C=C1OC)C(=O)[O-]	REAL300017934388	0	34	-1.0	-38.52	320.83	5.13	-33.39
C#CCC[C@H](NS(=O)(=O)C1=CC2=C(C=C1OC)CCCNC2=O)C(=O)[O-]	REAL300017934389	0	45	-1.0	-47.17	369.72	3.52	-43.65
C#CCC[C@H](NS(=O)(=O)C1=CC2=C(CCN(C(C)=O)C2)S1)C(=O)[O-]	REAL300017934390	0	41	-1.0	-47.24	374.81	4.87	-42.37
C#CCC[C@H](NS(=O)(=O)C1=C(C)C2=CC(C#N)=CC=C2S1)C(=O)[O-]	REAL300017934391	0	37	-1.0	-45.06	358.16	6.97	-38.09
C#CCC[C@H](NS(=O)(=O)N1CCC(OC)CC1)C(=O)[O-]	REAL300017934392	0	39	-1.0	-40.86	333.87	2.60	-38.26
C#CCC[C@H](NS(=O)(=O)CC1=CC(F)=CC=C1Br)C(=O)[O-]	REAL300017934393	0	33	-1.0	-42.05	325.85	5.63	-36.42
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(OC(C)CC)=C1)C(=O)[O-]	REAL300017934394	0	43	-1.0	-44.10	371.36	5.99	-38.11
C#CCC[C@H](NS(=O)(=O)CC(C)CC(F)(F)F)C(=O)[O-]	REAL300017934395	0	35	-1.0	-38.55	314.02	4.48	-34.07
C#CCC[C@H](NS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1)C(=O)[O-]	REAL300017934396	0	37	-1.0	-51.65	347.43	6.49	-45.16
C#CCC[C@H](NS(=O)(=O)C1=CC(C2=NC(C)=CO2)=CC=C1C)C(=O)[O-]	REAL300017934397	0	42	-1.0	-47.22	373.51	4.15	-43.07
C#CCC[C@H](NS(=O)(=O)C1=CC=C(F)C=C1OC)C(=O)[O-]	REAL300017934398	0	34	-1.0	-41.27	300.09	4.52	-36.75
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=C(C(=O)OC)O1)C(=O)[O-]	REAL300017934399	0	36	-1.0	-46.17	338.76	3.72	-42.45
C#CCC[C@H]([N-]S(=O)(=O)C1=CC(C)=C(C(=O)OC)O1)C(=O)[O-]	REAL300017934399	1	35	-2.0	-126.84	331.55	4.08	-122.76
C#CCC[C@H](NS(=O)(=O)C1=CN(CC2CC2)C(CC)=N1)C(=O)[O-]	REAL300017934400	0	43	-1.0	-54.89	373.31	7.05	-47.84
C#CCC[C@H](NS(=O)(=O)C1=CC=C2CN(C(C)=O)CC2=C1)C(=O)[O-]	REAL300017934401	0	41	-1.0	-52.05	368.57	4.93	-47.12
C#CCC[C@H](NS(=O)(=O)C1=CN=C(C2CC2)S1)C(=O)[O-]	REAL300017934402	0	33	-1.0	-44.59	323.32	3.87	-40.72
C#CCC[C@H](NS(=O)(=O)C1=CN=C2NC=C(Br)C=C12)C(=O)[O-]	REAL300017934403	0	33	-1.0	-54.25	332.53	4.20	-50.05
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCCC)C(C(C)C)=C1)C(=O)[O-]	REAL300017934404	0	49	-1.0	-45.57	415.05	7.41	-38.16
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C)C([N+](=O)[O-])=C1C)C(=O)[O-]	REAL300017934405	0	38	-1.0	-45.55	343.34	6.73	-38.82
C#CCC[C@H](NS(=O)(=O)C1=C(C2CC2)C=NN1C)C(=O)[O-]	REAL300017934406	0	37	-1.0	-43.95	325.94	4.11	-39.84
C#CCC[C@H](NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1)C(=O)[O-]	REAL300017934407	0	43	-1.0	-44.72	384.21	6.72	-38.00
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1)C(=O)[O-]	REAL300017934408	0	44	-1.0	-46.37	398.81	7.67	-38.70
C#CCC[C@H](NS(=O)(=O)CC(OC)C1=CC=C(F)C=C1)C(=O)[O-]	REAL300017934409	0	40	-1.0	-42.55	361.92	4.99	-37.56
C#CCC[C@H](NS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2)C(=O)[O-]	REAL300017934410	0	42	-1.0	-46.47	365.39	5.77	-40.70
C#CCC[C@H](NS(=O)(=O)C1=CC=C(NC(=O)OC)C(Cl)=C1)C(=O)[O-]	REAL300017934411	0	38	-1.0	-46.01	363.23	3.21	-42.80
C#CCC[C@H](NS(=O)(=O)C1=CC=CC2=C(C(=O)OC)C=CC=C12)C(=O)[O-]	REAL300017934412	0	42	-1.0	-46.84	373.39	7.22	-39.62
C#CCC[C@H](NS(=O)(=O)C1=CC=C(NC(=O)OC)C(C)=C1)C(=O)[O-]	REAL300017934413	0	41	-1.0	-47.63	366.02	3.40	-44.23
C#CCC[C@H](NS(=O)(=O)CC1(C(F)F)CCCC1)C(=O)[O-]	REAL300017934414	0	39	-1.0	-46.22	321.92	5.57	-40.65
C#CCC[C@H](NS(=O)(=O)CC1(OCC)CCOCC1)C(=O)[O-]	REAL300017934415	0	44	-1.0	-41.40	356.40	3.04	-38.36
C#CCC[C@H](NS(=O)(=O)CC(OCC)C1CC1)C(=O)[O-]	REAL300017934416	0	40	-1.0	-43.97	346.20	4.64	-39.33
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017934417	0	36	-1.0	-49.24	335.83	4.69	-44.55
C#CCC[C@H]([N-]S(=O)(=O)C1=CC(F)=CC(C(=O)OC)=C1F)C(=O)[O-]	REAL300017934417	1	35	-2.0	-135.87	340.89	5.38	-130.49
C#CCC[C@H](NS(=O)(=O)C1=CC2=C(C=C1Cl)N(C(C)=O)CC2)C(=O)[O-]	REAL300017934418	0	41	-1.0	-59.57	373.94	5.93	-53.64
C#CCC[C@H](NS(=O)(=O)C1=CC(C(F)(F)F)=NN1C)C(=O)[O-]	REAL300017934419	0	33	-1.0	-43.04	324.18	3.02	-40.02
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017934420	0	41	-1.0	-46.10	381.96	8.41	-37.69
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=C(Br)C=C1C)C(=O)[O-]	REAL300017934421	0	33	-1.0	-39.43	323.11	5.86	-33.57
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(C)=C1Br)C(=O)[O-]	REAL300017934422	0	33	-1.0	-44.11	317.24	5.66	-38.45
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(F)=C1C(=O)OC)C(=O)[O-]	REAL300017934423	0	36	-1.0	-47.00	337.34	6.01	-40.99
C#CCC[C@H](NS(=O)(=O)C1=CN(C2CCOC2)N=C1)C(=O)[O-]	REAL300017934424	0	38	-1.0	-44.48	341.63	2.12	-42.36
C#CCC[C@H](NS(=O)(=O)C1=CC(Br)=CC(OC)=C1)C(=O)[O-]	REAL300017934425	0	34	-1.0	-43.04	332.12	4.24	-38.80
C#CCC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(OC)=C1)C(=O)[O-]	REAL300017934426	0	36	-1.0	-42.52	336.86	5.06	-37.46
C#CCC[C@H](NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C)C(=O)[O-]	REAL300017934427	0	36	-1.0	-40.16	331.17	6.11	-34.05
C#CCC[C@H](NS(=O)(=O)C1=CN(CCOC)N=C1)C(=O)[O-]	REAL300017934428	0	37	-1.0	-47.00	343.33	1.98	-45.02
C#CCC[C@H](NS(=O)(=O)C1=C(C)N(CC2CC2)N=C1C)C(=O)[O-]	REAL300017934429	0	43	-1.0	-47.30	371.40	5.78	-41.52
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1)C(=O)[O-]	REAL300017934430	0	37	-1.0	-47.53	347.93	4.90	-42.63
C#CCC[C@H](NS(=O)(=O)C1=C(C)N(CCCCCCCC)N=C1C)C(=O)[O-]	REAL300017934431	0	57	-1.0	-45.79	467.07	8.79	-37.00
C#CCC[C@H](NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1)C(=O)[O-]	REAL300017934432	0	38	-1.0	-44.01	355.63	6.49	-37.52
C#CCC[C@H](NS(=O)(=O)C1=CC=C(F)C(Br)=C1)C(=O)[O-]	REAL300017934433	0	30	-1.0	-40.13	308.33	4.98	-35.15
C#CCC[C@H](NS(=O)(=O)CC1=CC=C(F)C=C1F)C(=O)[O-]	REAL300017934434	0	33	-1.0	-43.66	317.64	5.13	-38.53
C#CCC[C@H](NS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1)C(=O)[O-]	REAL300017934435	0	37	-1.0	-57.96	345.93	2.18	-55.78
C#CCC[C@H](NS(=O)(=O)C1=CC=C2C(=C1)OC(=O)N2CC)C(=O)[O-]	REAL300017934436	0	39	-1.0	-46.82	357.26	5.27	-41.55
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(Br)=C1C)C(=O)[O-]	REAL300017934437	0	33	-1.0	-41.89	314.23	5.73	-36.16
C#CCC[C@H](NS(=O)(=O)C1=CC=CC=C1COC)C(=O)[O-]	REAL300017934438	0	37	-1.0	-43.76	324.54	4.31	-39.45
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Br)C(OC)=C1)C(=O)[O-]	REAL300017934439	0	34	-1.0	-42.15	331.24	4.28	-37.87
C#CCC[C@H](NS(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017934440	0	33	-1.0	-58.80	349.73	1.35	-57.45
C#CCC[C@H](NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1)C(=O)[O-]	REAL300017934441	0	33	-1.0	-47.67	325.28	3.38	-44.29
C#CCC[C@H](NS(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1)C(=O)[O-]	REAL300017934442	0	41	-1.0	-45.86	358.76	5.57	-40.29
C#CCC[C@H](NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1)C(=O)[O-]	REAL300017934443	0	38	-1.0	-47.39	360.28	1.09	-46.30
C#CCC[C@H](NS(=O)(=O)C1=CC=C(NS(=O)(=O)CC)C(F)=C1)C(=O)[O-]	REAL300017934444	0	41	-1.0	-46.51	381.75	1.98	-44.53
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC)C(CNC(=O)CC)=C1)C(=O)[O-]	REAL300017934445	0	47	-1.0	-49.79	412.24	3.47	-46.32
C#CCC[C@H](NS(=O)(=O)CC1=CC=C(CC)C=C1)C(=O)[O-]	REAL300017934446	0	39	-1.0	-44.16	348.80	6.48	-37.68
C#CCC[C@H](NS(=O)(=O)C1=CC(OC)=CC=C1Br)C(=O)[O-]	REAL300017934447	0	34	-1.0	-44.80	329.81	4.38	-40.42
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1)C(=O)[O-]	REAL300017934448	0	45	-1.0	-47.21	397.34	4.80	-42.41
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(S(=O)(=O)CC)=C1)C(=O)[O-]	REAL300017934449	0	39	-1.0	-53.85	365.74	2.77	-51.08
C#CCC[C@H](NS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1)C(=O)[O-]	REAL300017934450	0	32	-1.0	-41.86	329.60	4.22	-37.64
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Br)C(C(C)=O)=C1)C(=O)[O-]	REAL300017934451	0	35	-1.0	-42.34	341.14	5.40	-36.94
C#CCC[C@H](NS(=O)(=O)C1=CC(C(C)=O)=CC=C1Cl)C(=O)[O-]	REAL300017934452	0	35	-1.0	-48.86	337.39	5.33	-43.53
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCC)C(Br)=C1)C(=O)[O-]	REAL300017934454	0	37	-1.0	-45.06	355.35	5.25	-39.81
C#CCC[C@H](NS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017934455	0	44	-1.0	-42.53	396.07	3.69	-38.84
C#CCC[C@H](NS(=O)(=O)CC1=C(F)C=CC=C1F)C(=O)[O-]	REAL300017934456	0	33	-1.0	-49.68	316.53	5.09	-44.59
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)OCC)=CC(F)=C1OC)C(=O)[O-]	REAL300017934457	0	43	-1.0	-45.75	393.20	5.97	-39.78
C#CCC[C@H](NS(=O)(=O)C1=C(Cl)C=C(F)C=C1Br)C(=O)[O-]	REAL300017934458	0	30	-1.0	-39.31	313.72	5.78	-33.53
C#CCC[C@H]([N-]S(=O)(=O)C1=C(Cl)C=C(F)C=C1Br)C(=O)[O-]	REAL300017934458	1	29	-2.0	-121.72	309.61	6.12	-115.60
C#CCC[C@H](NS(=O)(=O)N1CCOC(C)(C)C1)C(=O)[O-]	REAL300017934459	0	39	-1.0	-42.69	329.01	2.62	-40.07
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=C(OC)C(C)=C1)C(=O)[O-]	REAL300017934460	0	40	-1.0	-45.35	354.90	5.20	-40.15
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCCC(C)C)C=C1)C(=O)[O-]	REAL300017934461	0	46	-1.0	-43.53	395.14	6.71	-36.82
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1)C(=O)[O-]	REAL300017934462	0	44	-1.0	-45.06	377.28	6.58	-38.48
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCC(C)C)C=C1)C(=O)[O-]	REAL300017934463	0	43	-1.0	-44.36	376.52	6.08	-38.28
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCCC)C=C1)C(=O)[O-]	REAL300017934464	0	40	-1.0	-44.39	356.42	5.38	-39.01
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC)C(Cl)=C1)C(=O)[O-]	REAL300017934465	0	34	-1.0	-45.31	329.11	4.21	-41.10
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1)C(=O)[O-]	REAL300017934466	0	34	-1.0	-44.38	336.60	4.44	-39.94
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC)C(C)=C1)C(=O)[O-]	REAL300017934467	0	37	-1.0	-44.18	330.90	4.35	-39.83
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC(C)C)C(C)=C1)C(=O)[O-]	REAL300017934468	0	43	-1.0	-44.76	370.67	5.90	-38.86
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC)C=C1C)C(=O)[O-]	REAL300017934469	0	37	-1.0	-43.34	321.51	4.39	-38.95
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCCOC)C=C1)C(=O)[O-]	REAL300017934470	0	41	-1.0	-45.41	368.20	3.88	-41.53
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCCOC)C(C)=C1)C(=O)[O-]	REAL300017934471	0	44	-1.0	-47.67	386.37	4.55	-43.12
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(C(=O)NCC=C)=C1)C(=O)[O-]	REAL300017934472	0	41	-1.0	-49.51	372.07	3.98	-45.53
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1)C(=O)[O-]	REAL300017934473	0	45	-1.0	-46.80	386.00	3.76	-43.04
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1)C(=O)[O-]	REAL300017934474	0	40	-1.0	-53.14	355.72	4.22	-48.92
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C)C=C1Br)C(=O)[O-]	REAL300017934475	0	33	-1.0	-42.63	315.44	5.61	-37.02
C#CCC[C@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl)C(=O)[O-]	REAL300017934476	0	36	-1.0	-53.51	357.68	2.45	-51.06
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017934477	0	36	-1.0	-45.88	343.65	6.37	-39.51
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C#N)C(Cl)=C1)C(=O)[O-]	REAL300017934478	0	31	-1.0	-40.87	319.78	5.16	-35.71
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Br)C=C1C)C(=O)[O-]	REAL300017934479	0	33	-1.0	-40.43	316.93	5.82	-34.61
C#CCC[C@H](NS(=O)(=O)C1=C([N+](=O)[O-])C=CC(C)=C1C)C(=O)[O-]	REAL300017934480	0	38	-1.0	-49.24	328.98	7.11	-42.13
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1Cl)C(=O)[O-]	REAL300017934481	0	36	-1.0	-44.35	350.31	5.60	-38.75
C#CCC[C@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1C)C(=O)[O-]	REAL300017934482	0	39	-1.0	-53.72	356.76	2.74	-50.98
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F)C(=O)[O-]	REAL300017934483	0	34	-1.0	-39.74	321.49	6.05	-33.69
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Cl)C(C#N)=C1)C(=O)[O-]	REAL300017934484	0	31	-1.0	-40.51	317.63	5.11	-35.40
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)N(CC)CC)C=C1)C(=O)[O-]	REAL300017934485	0	46	-1.0	-49.00	395.81	6.13	-42.87
C#CCC[C@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1)C(=O)[O-]	REAL300017934486	0	42	-1.0	-48.31	390.33	2.16	-46.15
C#CCC[C@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)NC)C=C1)C(=O)[O-]	REAL300017934487	0	38	-1.0	-49.93	360.20	0.53	-49.40
C#CCC[C@H](NS(=O)(=O)C1=CC=C(CCNC(C)=O)S1)C(=O)[O-]	REAL300017934488	0	40	-1.0	-49.03	377.42	3.26	-45.77
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)OC)O1)C(=O)[O-]	REAL300017934489	0	33	-1.0	-46.79	323.12	3.15	-43.64
C#CCC[C@H]([N-]S(=O)(=O)C1=CC=C(C(=O)OC)O1)C(=O)[O-]	REAL300017934489	1	32	-2.0	-126.84	315.58	3.44	-123.40
C#CCC[C@H](NS(=O)(=O)C1=C(C)N=C(C)S1)C(=O)[O-]	REAL300017934490	0	32	-1.0	-44.27	308.81	2.93	-41.34
C#CCC[C@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934491	0	31	-2.0	-144.09	303.63	5.68	-138.41
C#CCC[C@H](NS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934491	1	32	-1.0	-50.29	310.57	6.04	-44.25
C#CCC[C@H](NS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1)C(=O)[O-]	REAL300017934492	0	33	-1.0	-39.42	338.23	6.04	-33.38
C#CCC[C@H](NS(=O)(=O)C1=C(C)NC(C(=O)OCC)=C1C)C(=O)[O-]	REAL300017934493	0	43	-1.0	-47.63	377.24	5.00	-42.63
C#CCC[C@H](NS(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017934494	0	30	-1.0	-45.24	298.84	5.16	-40.08
C#CCC[C@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017934494	1	29	-2.0	-139.15	295.67	5.56	-133.59
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C2=CSC(C)=N2)S1)C(=O)[O-]	REAL300017934495	0	36	-1.0	-47.10	363.03	4.92	-42.18
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1)C(=O)[O-]	REAL300017934496	0	50	-1.0	-43.92	417.81	8.00	-35.92
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1)C(=O)[O-]	REAL300017934497	0	40	-1.0	-46.68	378.58	3.89	-42.79
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1C)C(=O)[O-]	REAL300017934498	0	39	-1.0	-44.90	347.15	5.75	-39.15
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934499	0	32	-1.0	-45.74	317.74	6.36	-39.38
C#CCC[C@H](NS(=O)(=O)C1=CC(OC)=C(OC)C=C1F)C(=O)[O-]	REAL300017934500	0	38	-1.0	-46.13	333.76	3.21	-42.92
C#CCC[C@H](NS(=O)(=O)C1=CC(OC)=C(OC)C=C1C)C(=O)[O-]	REAL300017934501	0	41	-1.0	-45.57	353.79	4.38	-41.19
C#CCC[C@H]([N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934502	0	31	-2.0	-125.63	328.97	6.70	-118.93
C#CCC[C@H](NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934502	1	32	-1.0	-42.43	332.79	7.05	-35.38
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=CC2=CC=CN=C21)C(=O)[O-]	REAL300017934503	0	38	-1.0	-50.70	328.82	6.09	-44.61
C#CCC[C@H](NS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21)C(=O)[O-]	REAL300017934504	0	33	-1.0	-53.82	322.40	5.25	-48.57
C#CCC[C@H](NS(=O)(=O)C1=CN(C)C(C(N)=O)=C1)C(=O)[O-]	REAL300017934505	0	35	-1.0	-47.43	325.83	0.51	-46.92
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1C)C(=O)[O-]	REAL300017934506	0	33	-1.0	-40.44	312.35	5.72	-34.72
C#CCC[C@H](NS(=O)(=O)N1CCCC1C(=O)OCC)C(=O)[O-]	REAL300017934507	0	41	-1.0	-44.34	357.96	5.13	-39.21
C#CCC[C@H](NS(=O)(=O)C1=CN(C)C(C(=O)NC)=C1)C(=O)[O-]	REAL300017934508	0	38	-1.0	-47.06	345.51	1.96	-45.10
C#CCC[C@H](NS(=O)(=O)C1=C(C)C=C(OC)C=C1C)C(=O)[O-]	REAL300017934509	0	40	-1.0	-44.00	337.71	5.17	-38.83
C#CCC[C@H](NS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2)C(=O)[O-]	REAL300017934510	0	38	-1.0	-57.45	353.60	4.00	-53.45
C#CCC[C@H](NS(=O)(=O)CC1=CC=C(C(=O)OC)C=C1)C(=O)[O-]	REAL300017934511	0	39	-1.0	-42.73	357.39	5.65	-37.08
C#CCC[C@H](NS(=O)(=O)N1CCC(C(=O)OC)CC1)C(=O)[O-]	REAL300017934512	0	41	-1.0	-42.49	356.32	4.20	-38.29
C#CCC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1)C(=O)[O-]	REAL300017934513	0	41	-1.0	-45.17	359.05	4.49	-40.68
C#CCC[C@H](NS(=O)(=O)CC1=CC=CC(C(=O)OC)=C1)C(=O)[O-]	REAL300017934514	0	39	-1.0	-47.72	357.23	5.64	-42.08
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)OCC)O1)C(=O)[O-]	REAL300017934515	0	36	-1.0	-45.59	342.73	4.06	-41.53
C#CCC[C@H]([N-]S(=O)(=O)C1=CC=C(C(=O)OCC)O1)C(=O)[O-]	REAL300017934515	1	35	-2.0	-127.19	337.43	4.37	-122.82
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCCC(=O)OC)C=C1)C(=O)[O-]	REAL300017934516	0	43	-1.0	-47.35	390.03	5.46	-41.89
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=C(OC)C=C1C)C(=O)[O-]	REAL300017934517	0	40	-1.0	-44.22	344.69	5.22	-39.00
C#CCC[C@H](NS(=O)(=O)C1=CC=C2COC(=O)C2=C1)C(=O)[O-]	REAL300017934518	0	34	-1.0	-47.42	319.69	4.69	-42.73
C#CCC[C@H](NS(=O)(=O)CCCC(=O)OCC)C(=O)[O-]	REAL300017934519	0	38	-1.0	-42.04	341.49	4.47	-37.57
C#CCC[C@H](NS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017934520	0	33	-1.0	-44.48	320.01	6.46	-38.02
C#CCC[C@H]([N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017934520	1	32	-2.0	-136.17	311.78	6.62	-129.55
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934521	0	32	-1.0	-45.69	322.30	6.47	-39.22
C#CCC[C@H]([N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934521	1	31	-2.0	-132.50	315.87	6.82	-125.68
C#CCC[C@H](NS(=O)(=O)C1=C(C)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934522	0	35	-1.0	-50.06	315.38	6.68	-43.38
C#CCC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br)C(=O)[O-]	REAL300017934523	0	32	-1.0	-40.59	328.56	5.74	-34.85
C#CCC[C@H](NS(=O)(=O)C1=C(Br)C=CS1)C(=O)[O-]	REAL300017934524	0	27	-1.0	-41.17	289.15	3.85	-37.32
C#CCC[C@H]([N-]S(=O)(=O)C1=C(Br)C=CS1)C(=O)[O-]	REAL300017934524	1	26	-2.0	-124.66	293.14	3.62	-121.04
C#CCC[C@H](NS(=O)(=O)C1=CC=CC2=C1COC2=O)C(=O)[O-]	REAL300017934525	0	34	-1.0	-43.44	317.78	4.66	-38.78
C#CCC[C@H](NS(=O)(=O)C1=C(C)C=CC2=NC=CC=C21)C(=O)[O-]	REAL300017934526	0	38	-1.0	-48.16	329.03	5.54	-42.62
C#CCC[C@H](NS(=O)(=O)CC1=CC=C(Cl)N=C1)C(=O)[O-]	REAL300017934527	0	32	-1.0	-40.48	316.48	3.68	-36.80
C#CCC[C@H](NS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2)C(=O)[O-]	REAL300017934528	0	38	-1.0	-48.25	336.32	3.21	-45.04
C#CCC[C@H](NS(=O)(=O)C1=CC(Br)=CN=C1Cl)C(=O)[O-]	REAL300017934529	0	29	-1.0	-42.15	313.46	3.67	-38.48
C#CCC[C@H]([N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl)C(=O)[O-]	REAL300017934529	1	28	-2.0	-122.04	305.65	3.94	-118.10
C#CCC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F)C(=O)[O-]	REAL300017934530	0	32	-1.0	-43.30	304.75	4.69	-38.61
C#CCC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017934531	0	32	-1.0	-38.89	325.74	5.44	-33.45
C#CCC[C@H](NS(=O)(=O)C1=NNC(C)=C1C(=O)OCC)C(=O)[O-]	REAL300017934532	0	39	-1.0	-51.86	363.60	2.87	-48.99
C#CCC[C@H](NS(=O)(=O)C1=CN(CC)N=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934533	0	35	-1.0	-55.49	333.95	5.23	-50.26
C#CCC[C@H]([N-]S(=O)(=O)C1=CN(CC)N=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934533	1	34	-2.0	-135.73	331.10	4.93	-130.80
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934534	0	32	-1.0	-52.92	314.23	6.07	-46.85
C#CCC[C@H]([N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934534	1	31	-2.0	-141.53	314.35	5.45	-136.08
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017934535	0	32	-1.0	-39.85	315.94	5.05	-34.80
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1)C(=O)[O-]	REAL300017934536	0	37	-1.0	-43.52	354.49	5.04	-38.48
C#CCC[C@H](NS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934537	0	32	-1.0	-45.00	322.29	6.47	-38.53
C#CCC[C@H]([N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934537	1	31	-2.0	-132.40	319.28	6.41	-125.99
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017934538	0	44	-1.0	-45.79	394.84	7.65	-38.14
C#CCC[C@H](NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F)C(=O)[O-]	REAL300017934539	0	38	-1.0	-47.73	352.29	0.62	-47.11
C#CCC[C@H](NS(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F)C(=O)[O-]	REAL300017934539	1	37	-2.0	-104.44	345.35	0.80	-103.64
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(C(=O)CC)=C1)C(=O)[O-]	REAL300017934540	0	38	-1.0	-49.63	346.67	5.62	-44.01
C#CCC[C@H](NS(=O)(=O)N1CCN(C(=O)OCC)CC1)C(=O)[O-]	REAL300017934541	0	43	-1.0	-45.46	371.60	3.23	-42.23
C#CCC[C@H](NS(=O)(=O)C1=C(OC)C=CC2=NC(Cl)=CC=C21)C(=O)[O-]	REAL300017934542	0	39	-1.0	-48.12	362.62	5.60	-42.52
C#CCC[C@H](NS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017934543	0	40	-1.0	-48.64	369.56	5.93	-42.71
C#CCC[C@H](NS(=O)(=O)C1=CN=C2NC=CC=C12)C(=O)[O-]	REAL300017934544	0	33	-1.0	-59.85	308.21	3.45	-56.40
C#CCC[C@H](NS(=O)(=O)N(CCC(C)C)CCC(C)C)C(=O)[O-]	REAL300017934545	0	52	-1.0	-43.16	415.88	7.19	-35.97
C#CCC[C@H](NS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017934546	0	38	-1.0	-51.08	357.14	1.07	-50.01
C#CCC[C@H](NS(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017934547	0	36	-1.0	-44.53	346.43	1.86	-42.67
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCC)C2=CC=CC=C21)C(=O)[O-]	REAL300017934548	0	43	-1.0	-49.02	375.03	6.98	-42.04
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=CC=C1OCC)C(=O)[O-]	REAL300017934549	0	40	-1.0	-45.04	337.00	5.66	-39.38
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1)C(=O)[O-]	REAL300017934550	0	35	-1.0	-52.37	329.65	4.48	-47.89
C#CCC[C@H](NS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017934551	0	37	-1.0	-47.92	341.74	5.43	-42.49
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017934552	0	32	-1.0	-44.25	327.98	5.48	-38.77
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(F)=C1C#N)C(=O)[O-]	REAL300017934553	0	31	-1.0	-50.82	307.88	4.69	-46.13
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCCOCC)C=C1)C(=O)[O-]	REAL300017934554	0	44	-1.0	-45.95	390.40	4.81	-41.14
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCCCCC)C=C1)C(=O)[O-]	REAL300017934555	0	46	-1.0	-43.58	399.07	6.97	-36.61
C#CCC[C@H](NS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934556	0	32	-1.0	-47.22	315.93	6.50	-40.72
C#CCC[C@H]([N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934556	1	31	-2.0	-137.26	312.24	6.21	-131.05
C#CCC[C@H](NS(=O)(=O)C1=CC=C(F)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017934557	0	36	-1.0	-45.22	342.92	5.04	-40.18
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017934558	0	36	-1.0	-49.79	360.83	5.83	-43.96
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1OC)C(=O)[O-]	REAL300017934559	0	40	-1.0	-44.64	348.33	5.11	-39.53
C#CCC[C@H](NS(=O)(=O)C1=CC=C(CC(=O)OC)S1)C(=O)[O-]	REAL300017934560	0	36	-1.0	-46.93	352.94	4.97	-41.96
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=CS1)C(=O)[O-]	REAL300017934561	0	33	-1.0	-43.45	329.37	4.02	-39.43
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=CC(C)=C1C)C(=O)[O-]	REAL300017934562	0	42	-1.0	-46.38	367.93	6.39	-39.99
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Cl)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017934563	0	36	-1.0	-44.31	350.90	5.39	-38.92
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017934564	0	39	-1.0	-43.52	352.16	5.50	-38.02
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=CC=C1F)C(=O)[O-]	REAL300017934565	0	36	-1.0	-45.70	331.26	4.67	-41.03
C#CCC[C@H](NS(=O)(=O)C1=CC=CC2=C1CCCC2)C(=O)[O-]	REAL300017934566	0	40	-1.0	-43.62	331.14	6.78	-36.84
C#CCC[C@H](NS(=O)(=O)CC1=CC=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017934567	0	36	-1.0	-46.84	327.21	6.10	-40.74
C#CCC[C@H](NS(=O)(=O)C1=CN=CC(Br)=C1)C(=O)[O-]	REAL300017934568	0	29	-1.0	-41.96	299.89	3.16	-38.80
C#CCC[C@H](NS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1)C(=O)[O-]	REAL300017934569	0	34	-1.0	-42.18	339.96	5.82	-36.36
C#CCC[C@H](NS(=O)(=O)C1=CC=C2COCC2=C1)C(=O)[O-]	REAL300017934570	0	35	-1.0	-42.82	317.31	3.61	-39.21
C#CCC[C@H](NS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1)C(=O)[O-]	REAL300017934571	0	35	-1.0	-41.62	331.99	-0.21	-41.83
C#CCC[C@H](NS(=O)(=O)C1=CC=C2N=C(C(C)(C)C)SC2=C1)C(=O)[O-]	REAL300017934572	0	44	-1.0	-46.28	394.32	6.27	-40.01
C#CCC[C@H](NS(=O)(=O)CC1(CC(=O)OC)CC1)C(=O)[O-]	REAL300017934573	0	39	-1.0	-48.92	347.53	4.80	-44.12
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Cl)N=C1C(=O)OC)C(=O)[O-]	REAL300017934574	0	35	-1.0	-46.47	334.30	4.28	-42.19
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=C(F)C=C1F)C(=O)[O-]	REAL300017934575	0	33	-1.0	-44.06	303.21	4.71	-39.35
C#CCC[C@H](NS(=O)(=O)C1=CC(Br)=C(C)C=C1OC)C(=O)[O-]	REAL300017934576	0	37	-1.0	-42.23	334.82	5.33	-36.90
C#CCC[C@H](NS(=O)(=O)C1=CC=C2C(=C1)C=NN2C(C)C)C(=O)[O-]	REAL300017934577	0	42	-1.0	-46.23	372.06	5.85	-40.38
C#CCC[C@H](NS(=O)(=O)C1=CN(CCCCCC)C(=O)NC1=O)C(=O)[O-]	REAL300017934578	0	48	-1.0	-52.72	407.99	4.81	-47.91
C#CCC[C@H]([N-]S(=O)(=O)C1=CN(CCCCCC)C(=O)NC1=O)C(=O)[O-]	REAL300017934578	1	47	-2.0	-137.24	412.26	5.26	-131.98
C#CCC[C@H](NS(=O)(=O)C1=CC=C(N2C=C(C)C=N2)C(F)=C1)C(=O)[O-]	REAL300017934579	0	40	-1.0	-46.25	367.18	6.22	-40.03
C#CCC[C@H](NS(=O)(=O)C1=C(OC)C=C(C(=O)OC)S1)C(=O)[O-]	REAL300017934580	0	37	-1.0	-41.54	348.77	3.08	-38.46
C#CCC[C@H](NS(=O)(=O)CCNS(=O)(=O)CC)C(=O)[O-]	REAL300017934581	0	37	-1.0	-47.29	342.67	-0.99	-48.28
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=C(C)C=C1F)C(=O)[O-]	REAL300017934582	0	33	-1.0	-43.05	303.96	4.80	-38.25
C#CCC[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1Cl)C(=O)[O-]	REAL300017934583	0	35	-1.0	-55.29	338.45	5.99	-49.30
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Br)O1)C(=O)[O-]	REAL300017934584	0	27	-1.0	-44.40	287.96	3.09	-41.31
C#CCC[C@H]([N-]S(=O)(=O)C1=CC=C(Br)O1)C(=O)[O-]	REAL300017934584	1	26	-2.0	-122.28	285.23	2.76	-119.52
C#CCC[C@H](NS(=O)(=O)C1=C(C)C2=CC(F)=CC=C2O1)C(=O)[O-]	REAL300017934585	0	36	-1.0	-48.54	334.01	5.95	-42.59
C#CCC[C@H](NS(=O)(=O)C1=C(Cl)SC(Br)=C1)C(=O)[O-]	REAL300017934586	0	27	-1.0	-49.20	308.55	4.50	-44.70
C#CCC[C@H]([N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1)C(=O)[O-]	REAL300017934586	1	26	-2.0	-122.68	303.50	4.89	-117.79
C#CCC[C@H](NS(=O)(=O)C1=CC2=CC(F)=CC=C2S1)C(=O)[O-]	REAL300017934587	0	33	-1.0	-42.88	326.65	5.84	-37.04
C#CCC[C@H](NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1)C(=O)[O-]	REAL300017934588	0	33	-1.0	-43.93	339.22	6.31	-37.62
C#CCC[C@H](NS(=O)(=O)C1=C(C)SC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017934589	0	36	-1.0	-45.05	351.19	7.25	-37.80
C#CCC[C@H](NS(=O)(=O)C1=CSC2=CC=C(Cl)C=C12)C(=O)[O-]	REAL300017934590	0	33	-1.0	-42.70	331.83	6.07	-36.63
C#CCC[C@H](NS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21)C(=O)[O-]	REAL300017934591	0	36	-1.0	-47.71	329.81	7.18	-40.53
C#CCC[C@H](NS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017934592	0	36	-1.0	-46.12	335.82	7.02	-39.10
C#CCC[C@H](NS(=O)(=O)C1=CN(C)C(C(=O)NCC(F)(F)F)=C1)C(=O)[O-]	REAL300017934593	0	41	-1.0	-45.75	388.58	3.30	-42.45
C#CCC[C@H](NS(=O)(=O)C1=CN(C)C(C(=O)OCC)=C1)C(=O)[O-]	REAL300017934594	0	40	-1.0	-51.81	366.62	5.40	-46.41
C#CCC[C@H](NS(=O)(=O)C1=CC=C2OC(C(=O)OCC)CC2=C1)C(=O)[O-]	REAL300017934595	0	44	-1.0	-49.08	394.81	6.55	-42.53
C#CCC[C@H](NS(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1)C(=O)[O-]	REAL300017934596	0	36	-1.0	-51.50	346.43	1.86	-49.64
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O)C(=O)[O-]	REAL300017934597	0	39	-1.0	-47.17	368.58	4.19	-42.98
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCC2=NC=NN2C)C=C1)C(=O)[O-]	REAL300017934598	0	43	-1.0	-48.41	387.87	5.84	-42.57
C#CCC[C@H](NS(=O)(=O)C1=C(C)C2=C(F)C=CC=C2S1)C(=O)[O-]	REAL300017934599	0	36	-1.0	-46.63	338.82	6.54	-40.09
C#CCC[C@H](NS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1)C(=O)[O-]	REAL300017934600	0	41	-1.0	-46.80	382.15	1.38	-45.42
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C)C(N(C)C)=C1)C(=O)[O-]	REAL300017934602	0	41	-1.0	-44.91	358.19	5.02	-39.89
C#CCC[C@H](NS(=O)(=O)C1=CN=C(Cl)N1C)C(=O)[O-]	REAL300017934603	0	30	-1.0	-44.67	299.61	3.29	-41.38
C#CCC[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=C(Cl)C=C1C)C(=O)[O-]	REAL300017934604	0	35	-1.0	-40.14	336.79	6.24	-33.90
C#CCC[C@H](NS(=O)(=O)C1=CC=C(SC)C(Cl)=C1)C(=O)[O-]	REAL300017934605	0	34	-1.0	-45.16	338.80	5.83	-39.33
C#CCC[C@H](NS(=O)(=O)C1=CN(C)C(Cl)=N1)C(=O)[O-]	REAL300017934606	0	30	-1.0	-52.63	294.82	3.91	-48.72
C#CCC[C@H](NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N)C(=O)[O-]	REAL300017934607	0	33	-1.0	-55.05	326.38	5.09	-49.96
C#CCC[C@H](NS(=O)(=O)CCC(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017934608	0	42	-1.0	-49.34	383.23	6.81	-42.53
C#CCC[C@H](NS(=O)(=O)C1=CC(N(C)C)=CC=C1Br)C(=O)[O-]	REAL300017934609	0	38	-1.0	-45.86	351.80	5.50	-40.36
C#CCC[C@H](NS(=O)(=O)C1=CN2N=C(C)C(Cl)=C2N=C1)C(=O)[O-]	REAL300017934610	0	35	-1.0	-45.28	337.10	4.01	-41.27
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1C(=O)OC)C(=O)[O-]	REAL300017934611	0	36	-1.0	-45.56	343.69	6.35	-39.21
C#CCC[C@H](NS(=O)(=O)C1=C(CC)N(C)N=C1CC)C(=O)[O-]	REAL300017934612	0	42	-1.0	-47.53	359.71	4.82	-42.71
C#CCC[C@H](NS(=O)(=O)C1=CN=C2ON=C(CC)C2=C1)C(=O)[O-]	REAL300017934613	0	37	-1.0	-46.12	342.56	2.04	-44.08
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=C(F)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017934614	0	35	-1.0	-44.48	336.62	5.69	-38.79
C#CCC[C@H](NS(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1)C(=O)[O-]	REAL300017934615	0	36	-1.0	-43.18	348.52	7.20	-35.98
C#CCC[C@H](NS(=O)(=O)C1=CC=C(F)C=C1C(=O)OC)C(=O)[O-]	REAL300017934616	0	36	-1.0	-45.44	333.36	5.91	-39.53
C#CCC[C@H](NS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12)C(=O)[O-]	REAL300017934617	0	33	-1.0	-60.00	320.30	4.25	-55.75
C#CCC[C@H](NS(=O)(=O)CC1=CC=C(Cl)C=C1Br)C(=O)[O-]	REAL300017934618	0	33	-1.0	-41.26	339.27	6.11	-35.15
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O)C(=O)[O-]	REAL300017934619	0	38	-1.0	-49.43	347.07	2.37	-47.06
C#CCC[C@H](NS(=O)(=O)C1=CN=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017934620	0	29	-1.0	-48.32	306.68	3.41	-44.91
C#CCC[C@H]([N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017934620	1	28	-2.0	-118.46	301.47	3.81	-114.65
C#CCC[C@H](NS(=O)(=O)C1CCCCC1C(=O)OC)C(=O)[O-]	REAL300017934621	0	42	-1.0	-64.54	347.63	5.77	-58.77
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C2(C(=O)OC)CC2)C=C1)C(=O)[O-]	REAL300017934622	0	43	-1.0	-46.51	379.66	6.94	-39.57
C#CCC[C@H](NS(=O)(=O)C1=CN2CCCCC2=N1)C(=O)[O-]	REAL300017934623	0	37	-1.0	-57.41	323.83	4.90	-52.51
C#CCC[C@H](NS(=O)(=O)CC1=CC=C(Cl)C=C1C#N)C(=O)[O-]	REAL300017934624	0	34	-1.0	-45.65	337.75	5.73	-39.92
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1)C(=O)[O-]	REAL300017934625	0	36	-1.0	-42.33	352.19	2.45	-39.88
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=C(Br)C=C1OC)C(=O)[O-]	REAL300017934626	0	34	-1.0	-38.91	323.06	5.03	-33.88
C#CCC[C@H](NS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1)C(=O)[O-]	REAL300017934627	0	39	-1.0	-45.68	346.51	8.10	-37.58
C#CCC[C@H](NS(=O)(=O)C1=C(CC)OC(C(=O)OC)=C1)C(=O)[O-]	REAL300017934628	0	39	-1.0	-43.60	359.52	4.63	-38.97
C#CCC[C@H](NS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1)C(=O)[O-]	REAL300017934629	0	47	-1.0	-60.40	391.47	5.96	-54.44
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC)C(F)=C1C)C(=O)[O-]	REAL300017934630	0	37	-1.0	-45.08	329.74	4.54	-40.54
C#CCC[C@H](NS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1)C(=O)[O-]	REAL300017934631	0	50	-1.0	-45.01	399.91	5.92	-39.09
C#CCC[C@H](NS(=O)(=O)C1CN(C(=O)C2CCCC2)C1)C(=O)[O-]	REAL300017934632	0	44	-1.0	-40.45	368.92	4.35	-36.10
C#CCC[C@H](NS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1)C(=O)[O-]	REAL300017934633	0	41	-1.0	-43.25	380.18	5.16	-38.09
C#CCC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C(=O)OC)C(=O)[O-]	REAL300017934634	0	38	-1.0	-42.94	349.70	6.39	-36.55
C#CCC[C@H](NS(=O)(=O)CC1(C#N)CCCCC1)C(=O)[O-]	REAL300017934635	0	40	-1.0	-43.96	337.30	5.24	-38.72
C#CCC[C@H](NS(=O)(=O)CC1(C)CCCCC1)C(=O)[O-]	REAL300017934636	0	42	-1.0	-42.23	331.98	5.82	-36.41
C#CCC[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2OCC1)C(=O)[O-]	REAL300017934637	0	39	-1.0	-48.62	344.17	5.80	-42.82
C#CCC[C@H](NS(=O)(=O)C1=CN(CC(F)F)N=C1)C(=O)[O-]	REAL300017934638	0	33	-1.0	-48.52	321.51	3.26	-45.26
C#CCC[C@H](NS(=O)(=O)C1=CC=C(F)C(OC)=C1)C(=O)[O-]	REAL300017934639	0	34	-1.0	-42.67	317.06	3.69	-38.98
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=CC=C1OCCOC)C(=O)[O-]	REAL300017934640	0	41	-1.0	-43.68	346.01	5.29	-38.39
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OC(C)COC)C(=O)[O-]	REAL300017934641	0	44	-1.0	-45.12	398.22	5.62	-39.50
C#CCC[C@H](NS(=O)(=O)C1=CC=CC=C1C(C)C)C(=O)[O-]	REAL300017934642	0	39	-1.0	-43.34	332.34	6.33	-37.01
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1)C(=O)[O-]	REAL300017934643	0	44	-1.0	-42.03	380.48	7.62	-34.41
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=C(Br)C=C1F)C(=O)[O-]	REAL300017934644	0	30	-1.0	-40.09	313.37	5.17	-34.92
C#CCC[C@H]([N-]S(=O)(=O)C1=CC(Cl)=C(Br)C=C1F)C(=O)[O-]	REAL300017934644	1	29	-2.0	-121.06	322.49	5.19	-115.87
C#CCC[C@H](NS(=O)(=O)C1=CC=C2OC(C(=O)OCC)=C(C)C2=C1)C(=O)[O-]	REAL300017934645	0	45	-1.0	-44.65	405.02	6.99	-37.66
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)OCC)=CC=C1C)C(=O)[O-]	REAL300017934646	0	42	-1.0	-45.70	371.75	6.76	-38.94
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C(=O)[O-]	REAL300017934647	0	30	-1.0	-48.10	315.59	5.36	-42.74
C#CCC[C@H]([N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl)C(=O)[O-]	REAL300017934647	1	29	-2.0	-122.99	311.21	5.74	-117.25
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=C(Cl)S1)C(=O)[O-]	REAL300017934648	0	30	-1.0	-40.74	310.30	4.55	-36.19
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC)C=C1F)C(=O)[O-]	REAL300017934649	0	34	-1.0	-47.77	304.56	3.29	-44.48
C#CCC[C@H](NS(=O)(=O)C1=C(C)C=CC(C)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934650	0	38	-1.0	-50.22	342.03	7.71	-42.51
C#CCC[C@H](NS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1)C(=O)[O-]	REAL300017934651	0	36	-1.0	-42.51	342.34	6.11	-36.40
C#CCC[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C([N+](=O)[O-])=C1C)C(=O)[O-]	REAL300017934652	0	40	-1.0	-39.72	366.89	7.13	-32.59
C#CCC[C@H](NS(=O)(=O)C1=CC=C(NC(=O)OC)C=C1)C(=O)[O-]	REAL300017934653	0	38	-1.0	-46.12	350.75	2.58	-43.54
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(N(C)C)=C1)C(=O)[O-]	REAL300017934654	0	38	-1.0	-45.68	332.82	4.71	-40.97
C#CCC[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2OC1)C(=O)[O-]	REAL300017934655	0	36	-1.0	-45.76	325.89	4.79	-40.97
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(C(F)F)=C1)C(=O)[O-]	REAL300017934657	0	33	-1.0	-44.60	313.50	5.18	-39.42
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017934658	0	33	-1.0	-40.15	339.37	5.90	-34.25
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C(=O)[O-]	REAL300017934659	0	33	-1.0	-42.69	313.81	4.99	-37.70
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=CC(Br)=C1)C(=O)[O-]	REAL300017934660	0	33	-1.0	-41.56	324.02	5.59	-35.97
C#CCC[C@H](NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NCC)C(=O)[O-]	REAL300017934661	0	41	-1.0	-42.24	333.66	2.38	-39.86
C#CCC[C@H](NS(=O)(=O)C1=CC=CC=C1SC)C(=O)[O-]	REAL300017934662	0	34	-1.0	-46.08	318.68	5.42	-40.66
C#CCC[C@H](NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N(C)C)C(=O)[O-]	REAL300017934663	0	41	-1.0	-51.16	357.05	4.65	-46.51
C#CCC[C@H](NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C(=O)[O-]	REAL300017934664	0	42	-1.0	-48.44	367.09	4.62	-43.82
C#CCC[C@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1)C(=O)[O-]	REAL300017934665	0	36	-1.0	-43.21	363.70	2.51	-40.70
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=C(OC)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017934666	0	36	-1.0	-42.01	347.05	5.18	-36.83
C#CCC[C@H](NS(=O)(=O)C1=CC=C(NC(=O)OC)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017934667	0	40	-1.0	-44.39	372.05	3.67	-40.72
C#CCC[C@H](NS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017934668	0	41	-1.0	-47.39	382.56	6.19	-41.20
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C=C1OC)C(=O)[O-]	REAL300017934669	0	40	-1.0	-45.34	350.04	4.80	-40.54
C#CCC[C@H](NS(=O)(=O)C1=CC(Br)=C(F)C=C1C)C(=O)[O-]	REAL300017934670	0	33	-1.0	-39.17	322.14	5.85	-33.32
C#CCC[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017934671	0	38	-1.0	-43.20	340.12	6.37	-36.83
C#CCC[C@H](NS(=O)(=O)CC1=CC=CC2=CC=CN=C21)C(=O)[O-]	REAL300017934672	0	38	-1.0	-53.48	342.47	5.52	-47.96
C#CCC[C@H](NS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)[O-]	REAL300017934673	0	36	-1.0	-45.96	324.18	0.64	-45.32
C#CCC[C@H](NS(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C)C(=O)[O-]	REAL300017934674	0	40	-1.0	-47.55	363.83	5.28	-42.27
C#CCC[C@H](NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)C(=O)[O-]	REAL300017934675	0	35	-1.0	-44.53	331.49	4.57	-39.96
C#CCC[C@H](NS(=O)(=O)C1=C(F)C=C(OC)C=C1F)C(=O)[O-]	REAL300017934676	0	34	-1.0	-45.42	321.13	3.93	-41.49
C#CCC[C@H]([N-]S(=O)(=O)C1=C(F)C=C(OC)C=C1F)C(=O)[O-]	REAL300017934676	1	33	-2.0	-137.68	314.02	4.19	-133.49
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCC)C=C1C)C(=O)[O-]	REAL300017934677	0	40	-1.0	-43.30	343.37	5.31	-37.99
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(S(=O)(=O)NC)=C1)C(=O)[O-]	REAL300017934678	0	38	-1.0	-51.13	357.93	0.48	-50.65
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(C)=C1C(=O)OC)C(=O)[O-]	REAL300017934679	0	39	-1.0	-50.02	349.21	6.30	-43.72
C#CCC[C@H](NS(=O)(=O)C1=CC=CC=C1OC(F)F)C(=O)[O-]	REAL300017934680	0	34	-1.0	-44.01	302.38	4.34	-39.67
C#CCC[C@H](NS(=O)(=O)C1=CC=C(SC)C=C1)C(=O)[O-]	REAL300017934681	0	34	-1.0	-44.27	323.77	5.38	-38.89
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)OCCC)C=C1)C(=O)[O-]	REAL300017934682	0	42	-1.0	-43.11	381.36	6.78	-36.33
C#CCC[C@H](NS(=O)(=O)C1=CC=C(NC(=O)CC)C=C1)C(=O)[O-]	REAL300017934683	0	40	-1.0	-48.48	359.88	4.09	-44.39
C#CCC[C@H](NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017934684	0	36	-1.0	-42.26	341.14	5.98	-36.28
C#CCC[C@H](NS(=O)(=O)N(CC)CC1=CC=CC=C1)C(=O)[O-]	REAL300017934685	0	41	-1.0	-41.98	352.13	6.15	-35.83
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017934686	0	29	-1.0	-44.29	308.98	3.49	-40.80
C#CCC[C@H](NS(=O)(=O)C1=CC=CC2=C1OCCO2)C(=O)[O-]	REAL300017934687	0	36	-1.0	-48.14	325.59	3.98	-44.16
C#CCC[C@H](NS(=O)(=O)C1=CC=CC2=NC=CC=C21)C(=O)[O-]	REAL300017934688	0	35	-1.0	-48.03	319.98	4.80	-43.23
C#CCC[C@H](NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1)C(=O)[O-]	REAL300017934689	0	42	-1.0	-46.49	371.27	6.20	-40.29
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017934690	0	30	-1.0	-50.02	282.90	4.08	-45.94
C#CCC[C@H]([N-]S(=O)(=O)C1=CC=CC(F)=C1F)C(=O)[O-]	REAL300017934690	1	29	-2.0	-138.15	287.83	4.76	-133.39
C#CCC[C@H](NS(=O)(=O)C1=CC(Br)=CC=C1F)C(=O)[O-]	REAL300017934691	0	30	-1.0	-42.19	296.36	4.62	-37.57
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017934692	0	36	-1.0	-42.47	338.02	5.89	-36.58
C#CCC[C@H](NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300017934693	0	36	-1.0	-48.96	346.48	5.26	-43.70
C#CCC[C@H](NS(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C)C(=O)[O-]	REAL300017934694	0	38	-1.0	-48.43	349.90	4.09	-44.34
C#CCC[C@H](NS(=O)(=O)CC1=CC=C(Br)C=C1F)C(=O)[O-]	REAL300017934695	0	33	-1.0	-43.65	332.52	5.68	-37.97
C#CCC[C@H](NS(=O)(=O)C1=CN=C2ON=C(C)C2=C1)C(=O)[O-]	REAL300017934696	0	34	-1.0	-48.14	323.33	1.33	-46.81
C#CCC[C@H](NS(=O)(=O)C1=CC=C(CCCCl)C=C1)C(=O)[O-]	REAL300017934697	0	39	-1.0	-43.85	362.87	7.16	-36.69
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(COC)=C1)C(=O)[O-]	REAL300017934698	0	37	-1.0	-45.12	338.64	4.08	-41.04
C#CCC[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017934699	0	32	-1.0	-39.52	326.30	5.76	-33.76
C#CCC[C@H](NS(=O)(=O)C1=C(C(=O)OC)SC(C(=O)OC)=C1)C(=O)[O-]	REAL300017934700	0	39	-1.0	-46.70	378.69	5.58	-41.12
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017934701	0	36	-1.0	-44.55	327.89	5.78	-38.77
C#CCC[C@H](NS(=O)(=O)CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017934702	0	33	-1.0	-44.57	315.97	5.43	-39.14
C#CCC[C@H](NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1)C(=O)[O-]	REAL300017934703	0	42	-1.0	-59.93	379.82	2.89	-57.04
C#CCC[C@H](NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL300017934704	0	37	-1.0	-39.88	348.57	4.78	-35.10
C#CCC[C@H](NS(=O)(=O)C1=CC(Br)=CC=C1Cl)C(=O)[O-]	REAL300017934705	0	30	-1.0	-41.69	318.27	5.56	-36.13
C#CCC[C@H](NS(=O)(=O)C1=CN=C2C(=C1)C(=O)NC(=O)N2C)C(=O)[O-]	REAL300017934706	0	38	-1.0	-42.88	353.26	1.77	-41.11
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1C)C(=O)[O-]	REAL300017934707	0	35	-2.0	-103.79	328.52	5.77	-98.02
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934708	0	32	-2.0	-112.99	328.30	5.40	-107.59
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017934709	0	39	-2.0	-95.26	368.15	3.54	-91.72
C#CCC[C@H](NS(=O)(=O)C1=CC(C=CC(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017934710	0	40	-2.0	-98.93	353.47	6.30	-92.63
C#CCC[C@H](NS(=O)(=O)C1=CC(CC(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017934711	0	39	-2.0	-109.89	346.04	5.47	-104.42
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC)C(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017934712	0	39	-2.0	-110.69	362.52	5.04	-105.65
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1C)C(=O)[O-]	REAL300017934713	0	38	-2.0	-108.92	336.92	6.19	-102.73
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(O)C=C1C)C(=O)[O-]	REAL300017934714	0	36	-2.0	-111.83	332.54	3.81	-108.02
C#CCC[C@H](NS(=O)(=O)C1=CC(OC)=C(OC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934715	0	40	-2.0	-110.99	368.10	4.69	-106.30
C#CCC[C@H](NS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1)C(=O)[O-]	REAL300017934716	0	43	-2.0	-96.98	388.88	5.98	-91.00
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934717	0	39	-2.0	-122.07	358.93	5.85	-116.22
C#CCC[C@H](NS(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934718	0	29	-2.0	-104.47	318.98	4.57	-99.90
C#CCC[C@H](NS(=O)(=O)C1=CSC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934719	0	29	-2.0	-106.84	301.44	3.91	-102.93
C#CCC[C@H](NS(=O)(=O)C1=C(C)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934720	0	32	-2.0	-108.49	314.38	4.02	-104.47
C#CCC[C@H](NS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934721	0	38	-2.0	-122.95	354.22	4.71	-118.24
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017934722	0	42	-2.0	-99.49	391.79	6.17	-93.32
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017934723	0	36	-2.0	-100.19	359.15	5.74	-94.45
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017934724	0	39	-2.0	-100.69	363.20	5.91	-94.78
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017934725	0	45	-2.0	-96.90	403.39	6.79	-90.11
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934726	0	32	-2.0	-101.98	339.73	5.77	-96.21
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C(=O)[O-]	REAL300017934727	0	32	-2.0	-102.23	337.33	5.82	-96.41
C#CCC[C@H](NS(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017934728	0	29	-2.0	-103.65	312.05	4.24	-99.41
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C)C(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017934729	0	38	-2.0	-117.44	342.54	6.36	-111.08
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1C)C(=O)[O-]	REAL300017934730	0	35	-2.0	-104.74	320.93	5.67	-99.07
C#CCC[C@H](NS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934731	0	32	-2.0	-108.30	331.07	5.48	-102.82
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934732	0	32	-2.0	-108.97	318.44	4.98	-103.99
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017934733	0	32	-2.0	-99.00	323.97	5.51	-93.49
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017934734	0	32	-2.0	-105.28	314.32	4.91	-100.37
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1C)C(=O)[O-]	REAL300017934735	0	35	-2.0	-103.38	334.74	6.09	-97.29
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934736	0	32	-2.0	-103.61	330.50	5.40	-98.21
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934737	0	32	-2.0	-101.08	328.15	5.31	-95.77
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1F)C(=O)[O-]	REAL300017934738	0	35	-2.0	-101.54	325.22	5.21	-96.33
C#CCC[C@H](NS(=O)(=O)C1=CC=C(F)C(C(=O)OCC)=C1)C(=O)[O-]	REAL300017934739	0	39	-1.0	-45.40	364.79	5.97	-39.43
C#CCC[C@H](NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C(=O)[O-]	REAL300017934740	0	38	-1.0	-48.46	339.65	4.88	-43.58
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017934741	0	30	-1.0	-40.76	301.96	5.01	-35.75
C#CCC[C@H](NS(=O)(=O)C1=CC=CC=C1C(=O)N(C)CCCC)C(=O)[O-]	REAL300017934742	0	49	-1.0	-54.17	409.11	8.22	-45.95
C#CCC[C@H](NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017934743	0	33	-1.0	-46.94	332.94	5.92	-41.02
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1F)C(=O)[O-]	REAL300017934745	0	37	-1.0	-54.48	346.78	3.54	-50.94
C#CCC[C@H](NS(=O)(=O)C1=CC=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017934746	0	38	-1.0	-44.92	338.24	4.90	-40.02
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1Cl)C(=O)[O-]	REAL300017934747	0	34	-1.0	-52.24	339.26	4.65	-47.59
C#CCC[C@H](NS(=O)(=O)C1=C(CC)C=CC=C1CC)C(=O)[O-]	REAL300017934748	0	42	-1.0	-41.87	333.74	7.29	-34.58
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=CC(S(C)(=O)=O)=C1C)C(=O)[O-]	REAL300017934749	0	42	-1.0	-43.30	368.35	3.28	-40.02
C#CCC[C@H](NS(=O)(=O)C1=CSC(C(=O)OC)=C1)C(=O)[O-]	REAL300017934750	0	33	-1.0	-45.89	328.60	4.00	-41.89
C#CCC[C@H](NS(=O)(=O)C1=CC(C(F)(F)F)=CC=C1C(=O)OC)C(=O)[O-]	REAL300017934751	0	39	-1.0	-43.95	360.54	6.73	-37.22
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300017934752	0	41	-1.0	-44.33	386.73	7.67	-36.66
C#CCC[C@H](NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300017934753	0	36	-1.0	-48.90	350.00	5.03	-43.87
C#CCC[C@H](NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300017934754	0	36	-1.0	-48.62	356.81	5.72	-42.90
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(C(=O)OC)=C1C)C(=O)[O-]	REAL300017934755	0	39	-1.0	-46.24	341.23	5.48	-40.76
C#CCC[C@H](NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017934756	0	32	-1.0	-39.98	330.83	5.61	-34.37
C#CCC[C@H](NS(=O)(=O)C1=CC(Br)=CC(F)=C1OC)C(=O)[O-]	REAL300017934757	0	34	-1.0	-42.97	337.93	5.00	-37.97
C#CCC[C@H](NS(=O)(=O)C1=C(C)N(C(C)C)N=C1C)C(=O)[O-]	REAL300017934758	0	42	-1.0	-49.25	361.55	5.01	-44.24
C#CCC[C@H](NS(=O)(=O)C1CCN(C(=O)OCC)CC1)C(=O)[O-]	REAL300017934759	0	44	-1.0	-59.84	372.54	4.03	-55.81
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C2=COC(C)=N2)C=C1)C(=O)[O-]	REAL300017934760	0	39	-1.0	-51.10	359.98	3.42	-47.68
C#CCC[C@H](NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017934761	0	29	-1.0	-39.13	308.40	3.40	-35.73
C#CCC[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2O1)C(=O)[O-]	REAL300017934762	0	33	-1.0	-49.79	311.08	4.72	-45.07
C#CCC[C@H]([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C(=O)[O-]	REAL300017934762	1	32	-2.0	-132.39	310.60	4.43	-127.96
C#CCC[C@H](NS(=O)(=O)C1=CC=C2OCOC2=C1)C(=O)[O-]	REAL300017934763	0	33	-1.0	-44.56	307.37	2.97	-41.59
C#CCC[C@H](NS(=O)(=O)C1=CC=C2OCCCC2=C1)C(=O)[O-]	REAL300017934764	0	38	-1.0	-46.46	337.28	4.98	-41.48
C#CCC[C@H](NS(=O)(=O)C1=CC(OC)=CC=C1Cl)C(=O)[O-]	REAL300017934765	0	34	-1.0	-45.33	326.45	4.24	-41.09
C#CCC[C@H](NS(=O)(=O)C1=C(C(=O)OC)SC2=CC=CC=C21)C(=O)[O-]	REAL300017934766	0	39	-1.0	-50.33	366.55	6.71	-43.62
C#CCC[C@H](NS(=O)(=O)C1=CC=C(CC(=O)OC)C=C1)C(=O)[O-]	REAL300017934767	0	39	-1.0	-47.34	360.18	5.83	-41.51
C#CCC[C@H](NS(=O)(=O)C1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017934768	0	37	-1.0	-55.75	324.35	6.01	-49.74
C#CCC[C@H](NS(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1)C(=O)[O-]	REAL300017934769	0	40	-1.0	-47.80	363.29	6.11	-41.69
C#CCC[C@H](NS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017934770	0	48	-1.0	-50.88	417.81	6.31	-44.57
C#CCC[C@H](NS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017934771	0	48	-1.0	-41.63	417.82	6.37	-35.26
C#CCC[C@H](NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017934772	0	45	-1.0	-44.80	400.26	5.43	-39.37
C#CCC[C@H](NS(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1)C(=O)[O-]	REAL300017934773	0	32	-1.0	-40.71	319.45	4.66	-36.05
C#CCC[C@H](NS(=O)(=O)C1=CC=C2CCN(C(C)=O)C2=C1)C(=O)[O-]	REAL300017934774	0	41	-1.0	-61.93	362.40	5.39	-56.54
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017934775	0	30	-1.0	-44.31	315.16	5.54	-38.77
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1)C(=O)[O-]	REAL300017934776	0	30	-1.0	-40.06	317.46	5.40	-34.66
C#CCC[C@H](NS(=O)(=O)C1=C(C)C=C(C)C=C1OC)C(=O)[O-]	REAL300017934777	0	40	-1.0	-48.53	342.27	5.91	-42.62
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C#N)C(C)=C1)C(=O)[O-]	REAL300017934778	0	34	-1.0	-40.22	321.29	5.20	-35.02
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C(F)=C1)C(=O)[O-]	REAL300017934779	0	36	-1.0	-45.44	340.65	5.00	-40.44
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1OC)C(=O)[O-]	REAL300017934780	0	34	-1.0	-40.99	310.41	4.97	-36.02
C#CCC[C@H](NS(=O)(=O)C1=CC(OC)=CC=C1C)C(=O)[O-]	REAL300017934781	0	37	-1.0	-44.10	321.90	4.41	-39.69
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C#N)C(Br)=C1)C(=O)[O-]	REAL300017934782	0	31	-1.0	-40.79	324.07	5.25	-35.54
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=C(OC)C=C1C)C(=O)[O-]	REAL300017934783	0	37	-1.0	-42.87	341.00	4.89	-37.98
C#CCC[C@H](NS(=O)(=O)C1=C(C)C(Cl)=C(C(=O)OC)S1)C(=O)[O-]	REAL300017934784	0	36	-1.0	-37.40	349.14	4.79	-32.61
C#CCC[C@H](NS(=O)(=O)C1=CC=C(NC(C)=O)C(F)=C1)C(=O)[O-]	REAL300017934785	0	37	-1.0	-45.91	342.22	3.33	-42.58
C#CCC[C@H](NS(=O)(=O)C1=CC(OC)=C(OC)C=C1Cl)C(=O)[O-]	REAL300017934786	0	38	-1.0	-43.63	349.81	3.99	-39.64
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1)C(=O)[O-]	REAL300017934787	0	34	-1.0	-46.17	329.06	4.01	-42.16
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1)C(=O)[O-]	REAL300017934788	0	33	-1.0	-39.06	325.65	5.37	-33.69
C#CCC[C@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)NC)C(C)=C1)C(=O)[O-]	REAL300017934789	0	41	-1.0	-44.18	373.18	1.29	-42.89
C#CCC[C@H](NS(=O)(=O)C1=CC=C2SC(C(=O)OCC)=CC2=C1)C(=O)[O-]	REAL300017934790	0	42	-1.0	-44.62	398.20	7.43	-37.19
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(CC#N)=C1)C(=O)[O-]	REAL300017934791	0	34	-1.0	-45.26	323.58	5.47	-39.79
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC)C=C1Br)C(=O)[O-]	REAL300017934792	0	34	-1.0	-44.91	329.80	4.38	-40.53
C#CCC[C@H](NS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1)C(=O)[O-]	REAL300017934793	0	35	-1.0	-55.36	338.11	-0.06	-55.42
C#CCC[C@H](NS(=O)(=O)C1=CC2=C(C=C1C)OCO2)C(=O)[O-]	REAL300017934794	0	36	-1.0	-43.25	322.09	3.86	-39.39
C#CCC[C@H](NS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1OC)C(=O)[O-]	REAL300017934795	0	36	-1.0	-48.28	332.96	5.47	-42.81
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017934796	0	30	-1.0	-41.83	313.70	5.44	-36.39
C#CCC[C@H](NS(=O)(=O)C1=C(C)C=C(F)C=C1C)C(=O)[O-]	REAL300017934797	0	36	-1.0	-41.66	317.05	6.01	-35.65
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1Br)C(=O)[O-]	REAL300017934798	0	30	-1.0	-40.16	314.79	5.61	-34.55
C#CCC[C@H](NS(=O)(=O)C1=CC2=C(C=C1OC)NC(=O)CO2)C(=O)[O-]	REAL300017934799	0	40	-1.0	-43.53	344.32	1.68	-41.85
C#CCC[C@H](NS(=O)(=O)C1=CC=CC2=NSN=C21)C(=O)[O-]	REAL300017934800	0	31	-1.0	-47.61	294.78	2.72	-44.89
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(Br)=C1F)C(=O)[O-]	REAL300017934801	0	30	-1.0	-46.66	297.21	4.63	-42.03
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C(OC)=C1)C(=O)[O-]	REAL300017934802	0	40	-1.0	-47.40	365.67	5.08	-42.32
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017934803	0	34	-1.0	-46.24	332.58	1.60	-44.64
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(OCC)=C1)C(=O)[O-]	REAL300017934804	0	37	-1.0	-45.07	332.67	4.54	-40.53
C#CCC[C@H](NS(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2)C(=O)[O-]	REAL300017934805	0	41	-1.0	-50.17	360.45	5.56	-44.61
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017934807	0	32	-2.0	-104.48	334.23	5.76	-98.72
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1OC)C(=O)[O-]	REAL300017934808	0	36	-2.0	-103.73	322.00	5.01	-98.72
C#CCC[C@H](NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934809	0	33	-2.0	-118.85	320.86	2.97	-115.88
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017934810	0	36	-2.0	-101.55	343.49	6.22	-95.33
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017934811	0	32	-2.0	-100.32	328.73	5.65	-94.67
C#CCC[C@H](NS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017934812	0	38	-2.0	-97.80	355.26	6.54	-91.26
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F)C(=O)[O-]	REAL300017934813	0	32	-2.0	-100.29	303.48	4.56	-95.73
C#CCC[C@H](NS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017934814	0	35	-2.0	-100.13	333.86	5.73	-94.40
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934815	0	36	-2.0	-115.03	339.33	4.99	-110.04
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017934816	0	36	-2.0	-99.80	342.76	5.23	-94.57
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017934817	0	36	-2.0	-102.40	349.35	5.27	-97.13
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F)C(=O)[O-]	REAL300017934818	0	32	-2.0	-104.67	303.47	4.57	-100.10
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017934819	0	32	-2.0	-102.42	322.29	5.27	-97.15
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017934820	0	35	-2.0	-127.54	324.51	5.21	-122.33
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017934821	0	40	-2.0	-96.83	375.42	6.37	-90.46
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017934822	0	32	-2.0	-97.38	311.94	4.70	-92.68
C#CCC[C@H]([N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017934822	1	31	-3.0	-193.78	316.26	5.32	-188.46
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934823	0	38	-2.0	-110.77	343.24	5.95	-104.82
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017934824	0	34	-2.0	-98.86	337.97	5.54	-93.32
C#CCC[C@H](NS(=O)(=O)C1=CC(OC)=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017934825	0	36	-2.0	-99.40	349.41	5.40	-94.00
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017934826	0	32	-2.0	-101.79	326.02	5.37	-96.42
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934827	0	35	-2.0	-118.24	336.88	5.57	-112.67
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(C)C=C1F)C(=O)[O-]	REAL300017934828	0	35	-2.0	-100.90	321.72	5.19	-95.71
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C)=C1Cl)C(=O)[O-]	REAL300017934829	0	35	-2.0	-109.70	340.68	5.93	-103.77
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934830	0	35	-2.0	-115.60	343.26	5.88	-109.72
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C(=O)[O-])=C1C)C(=O)[O-]	REAL300017934831	0	35	-2.0	-106.00	335.55	6.13	-99.87
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(OC)C=C1Cl)C(=O)[O-]	REAL300017934832	0	36	-2.0	-114.67	349.42	5.42	-109.25
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F)C(=O)[O-]	REAL300017934833	0	36	-2.0	-101.83	335.69	5.39	-96.44
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934834	0	34	-2.0	-102.13	329.39	6.40	-95.73
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017934835	0	29	-2.0	-106.64	304.30	4.05	-102.59
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017934836	0	35	-2.0	-101.99	331.95	5.65	-96.34
C#CCC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934837	0	34	-2.0	-118.67	336.36	5.97	-112.70
C#CCC[C@H](NS(=O)(=O)C1=C(C)C=C(C)C(CC(=O)[O-])=C1C)C(=O)[O-]	REAL300017934838	0	44	-2.0	-122.22	372.45	7.59	-114.63
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934839	0	34	-2.0	-116.44	329.63	6.94	-109.50
C#CCC[C@H](NS(=O)(=O)C1=C(C(C)(C)C)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934840	0	41	-2.0	-125.97	357.11	6.64	-119.33
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934841	0	35	-2.0	-103.99	341.90	5.90	-98.09
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=C(C)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934842	0	35	-2.0	-102.89	330.94	5.45	-97.44
C#CCC[C@H](NS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934843	0	38	-2.0	-123.83	350.82	7.01	-116.82
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(Cl)=C1C#N)C(=O)[O-]	REAL300017934844	0	31	-1.0	-48.55	317.01	5.10	-43.45
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC)C(C(=O)N(C)C)=C1)C(=O)[O-]	REAL300017934846	0	44	-1.0	-52.49	383.24	4.11	-48.38
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1)C(=O)[O-]	REAL300017934847	0	38	-1.0	-45.05	357.36	5.49	-39.56
C#CCC[C@H](NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1)C(=O)[O-]	REAL300017934848	0	35	-1.0	-41.15	327.79	5.55	-35.60
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)OCC)=C(C)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017934849	0	44	-1.0	-40.88	396.21	6.93	-33.95
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=CC=C1Br)C(=O)[O-]	REAL300017934850	0	33	-1.0	-44.59	321.75	5.75	-38.84
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=CO1)C(=O)[O-]	REAL300017934851	0	33	-1.0	-46.62	323.11	3.13	-43.49
C#CCC[C@H]([N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1)C(=O)[O-]	REAL300017934851	1	32	-2.0	-129.81	315.92	3.39	-126.42
C#CCC[C@H](NS(=O)(=O)C1=CN(C2=CC=CC=C2OC)N=C1)C(=O)[O-]	REAL300017934852	0	41	-1.0	-54.60	371.32	5.13	-49.47
C#CCC[C@H](NS(=O)(=O)C1=CN=C2C=CSC2=C1)C(=O)[O-]	REAL300017934853	0	32	-1.0	-45.89	313.33	3.81	-42.08
C#CCC[C@H](NS(=O)(=O)C1=CC=C(N(C)C(C)=O)C=C1)C(=O)[O-]	REAL300017934854	0	40	-1.0	-55.77	361.47	5.05	-50.72
C#CCC[C@H](NS(=O)(=O)C1=C(OC)C=CS1)C(=O)[O-]	REAL300017934855	0	31	-1.0	-47.73	298.89	2.55	-45.18
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C)C(NC(C)=O)=C1)C(=O)[O-]	REAL300017934856	0	40	-1.0	-57.95	358.49	4.15	-53.80
C#CCC[C@H](NS(=O)(=O)CCCC(F)(F)F)C(=O)[O-]	REAL300017934857	0	32	-1.0	-39.02	303.80	3.91	-35.11
C#CCC[C@H](NS(=O)(=O)CC1=NOC2=CC=CC=C21)C(=O)[O-]	REAL300017934858	0	35	-1.0	-46.11	325.93	4.32	-41.79
C#CCC[C@H](NS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2)C(=O)[O-]	REAL300017934859	0	36	-1.0	-47.59	330.48	1.94	-45.65
C#CCC[C@H](NS(=O)(=O)C1=CC=C2CCCN(C)C2=C1)C(=O)[O-]	REAL300017934860	0	42	-1.0	-47.11	357.80	4.91	-42.20
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1)C(=O)[O-]	REAL300017934861	0	32	-1.0	-43.03	319.08	3.68	-39.35
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=CC=C1Cl)C(=O)[O-]	REAL300017934862	0	33	-1.0	-45.24	318.39	5.59	-39.65
C#CCC[C@H](NS(=O)(=O)C1=C(OC)C=CC=C1OC)C(=O)[O-]	REAL300017934863	0	38	-1.0	-51.46	336.78	4.89	-46.57
C#CCC[C@H](NS(=O)(=O)C1=CN=C(Cl)C(C)=C1)C(=O)[O-]	REAL300017934864	0	32	-1.0	-42.26	314.25	3.58	-38.68
C#CCC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1)C(=O)[O-]	REAL300017934865	0	36	-1.0	-44.11	332.71	3.38	-40.73
C#CCC[C@H](NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017934866	0	29	-1.0	-40.29	304.76	4.12	-36.17
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017934867	0	39	-1.0	-44.68	356.22	6.03	-38.65
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(C)=C1C#N)C(=O)[O-]	REAL300017934868	0	34	-1.0	-50.40	321.06	5.17	-45.23
C#CCC[C@H](NS(=O)(=O)C1=CC(OC)=CC(OC)=C1)C(=O)[O-]	REAL300017934869	0	38	-1.0	-48.68	342.57	2.96	-45.72
C#CCC[C@H](NS(=O)(=O)C1=CC(C#N)=CC=C1Cl)C(=O)[O-]	REAL300017934870	0	31	-1.0	-40.98	316.39	5.33	-35.65
C#CCC[C@H](NS(=O)(=O)C1=CC=C2C(=C1)N=CN2C)C(=O)[O-]	REAL300017934871	0	36	-1.0	-52.78	331.85	5.71	-47.07
C#CCC[C@H](NS(=O)(=O)C1=C(C)C=CC2=CC=CN=C21)C(=O)[O-]	REAL300017934872	0	38	-1.0	-53.12	336.02	6.22	-46.90
C#CCC[C@H](NS(=O)(=O)C1=CC=C(CC)C(CC)=C1)C(=O)[O-]	REAL300017934873	0	42	-1.0	-44.85	358.48	6.88	-37.97
C#CCC[C@H](NS(=O)(=O)C1=C(C)C=C([N+](=O)[O-])C=C1C)C(=O)[O-]	REAL300017934874	0	38	-1.0	-41.02	338.65	6.61	-34.41
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(C)=C1Cl)C(=O)[O-]	REAL300017934875	0	33	-1.0	-44.54	314.97	5.50	-39.04
C#CCC[C@H](NS(=O)(=O)C1=C(C)OC(C(=O)OC)=C1)C(=O)[O-]	REAL300017934876	0	36	-1.0	-43.53	337.48	3.74	-39.79
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=C(C)S1)C(=O)[O-]	REAL300017934877	0	33	-1.0	-45.11	317.23	4.77	-40.34
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=CN=C1N)C(=O)[O-]	REAL300017934878	0	31	-1.0	-42.10	306.05	2.23	-39.87
C#CCC[C@H](NS(=O)(=O)C1=CN=C(CC)S1)C(=O)[O-]	REAL300017934879	0	32	-1.0	-43.44	313.59	2.95	-40.49
C#CCC[C@H](NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1)C(=O)[O-]	REAL300017934880	0	36	-1.0	-49.44	328.89	6.21	-43.23
C#CCC[C@H](NS(=O)(=O)C1=CSN=C1C(=O)OC)C(=O)[O-]	REAL300017934881	0	32	-1.0	-47.08	310.49	3.01	-44.07
C#CCC[C@H]([N-]S(=O)(=O)C1=C(C(=O)OC)N=CS1)C(=O)[O-]	REAL300017934882	0	31	-2.0	-132.17	315.61	2.39	-129.78
C#CCC[C@H](NS(=O)(=O)C1=C(C(=O)OC)N=CS1)C(=O)[O-]	REAL300017934882	1	32	-1.0	-48.29	323.40	2.16	-46.13
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=C(F)C(C)=C1)C(=O)[O-]	REAL300017934883	0	36	-1.0	-42.78	330.62	5.69	-37.09
C#CCC[C@H](NS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1)C(=O)[O-]	REAL300017934884	0	38	-1.0	-56.06	340.91	2.77	-53.29
C#CCC[C@H](NS(=O)(=O)N1CCC2(CC1)OCCO2)C(=O)[O-]	REAL300017934885	0	41	-1.0	-44.86	347.18	2.47	-42.39
C#CCC[C@H](NS(=O)(=O)C1=CN(C)C(C(=O)OC)=C1)C(=O)[O-]	REAL300017934886	0	37	-1.0	-48.08	344.75	4.45	-43.63
C#CCC[C@H](NS(=O)(=O)C1=CN=CC(Cl)=C1)C(=O)[O-]	REAL300017934887	0	29	-1.0	-42.01	295.32	3.06	-38.95
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)C(C)C)C=C1)C(=O)[O-]	REAL300017934888	0	41	-1.0	-44.46	366.19	6.20	-38.26
C#CCC[C@H](NS(=O)(=O)CC1=CC(Cl)=CC=C1F)C(=O)[O-]	REAL300017934889	0	33	-1.0	-44.61	328.05	5.59	-39.02
C#CCC[C@H](NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1)C(=O)[O-]	REAL300017934890	0	33	-1.0	-40.77	328.41	5.59	-35.18
C#CCC[C@H](NS(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017934891	0	30	-1.0	-45.48	296.21	5.06	-40.42
C#CCC[C@H]([N-]S(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017934891	1	29	-2.0	-140.01	292.08	5.42	-134.59
C#CCC[C@H](NS(=O)(=O)C1=CN=C(Cl)C(OC)=C1)C(=O)[O-]	REAL300017934892	0	33	-1.0	-42.65	324.45	2.33	-40.32
C#CCC[C@H](NS(=O)(=O)CC1=CC(C#N)=CC=C1F)C(=O)[O-]	REAL300017934893	0	34	-1.0	-44.50	328.90	5.41	-39.09
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)OC)N=C1)C(=O)[O-]	REAL300017934894	0	35	-1.0	-43.20	332.06	3.16	-40.04
C#CCC[C@H](NS(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017934895	0	29	-1.0	-44.15	298.81	3.71	-40.44
C#CCC[C@H]([N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017934895	1	28	-2.0	-126.59	300.13	3.49	-123.10
C#CCC[C@H](NS(=O)(=O)C1=CC=C(COC)C=C1)C(=O)[O-]	REAL300017934896	0	37	-1.0	-44.19	338.30	4.12	-40.07
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C#N)C=C1OC)C(=O)[O-]	REAL300017934897	0	35	-1.0	-40.86	316.11	4.54	-36.32
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C(=O)OC)=C1)C(=O)[O-]	REAL300017934898	0	36	-1.0	-42.71	352.84	5.48	-37.23
C#CCC[C@H](NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2)C(=O)[O-]	REAL300017934899	0	33	-1.0	-41.89	328.65	2.42	-39.47
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCC)N=C1)C(=O)[O-]	REAL300017934900	0	36	-1.0	-44.86	332.61	1.99	-42.87
C#CCC[C@H](NS(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017934901	0	39	-1.0	-54.42	366.36	2.52	-51.90
C#CCC[C@H](NS(=O)(=O)C1=CC=C(F)C(NC(C)=O)=C1)C(=O)[O-]	REAL300017934902	0	37	-1.0	-49.84	345.60	3.36	-46.48
C#CCC[C@H](NS(=O)(=O)C1=CC=C2CCCN(C(C)=O)C2=C1)C(=O)[O-]	REAL300017934903	0	44	-1.0	-59.84	376.53	5.99	-53.85
C#CCC[C@H](NS(=O)(=O)C1=CC=CC2=C1OCO2)C(=O)[O-]	REAL300017934904	0	33	-1.0	-44.65	292.65	2.94	-41.71
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C)C(=O)[O-]	REAL300017934905	0	36	-1.0	-39.28	331.31	6.10	-33.18
C#CCC[C@H](NS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1OC)C(=O)[O-]	REAL300017934906	0	40	-1.0	-47.53	354.39	1.96	-45.57
C#CCC[C@H](NS(=O)(=O)C1=CC=C2CCN(C(C)=O)CCC2=C1)C(=O)[O-]	REAL300017934907	0	47	-1.0	-47.68	393.10	6.23	-41.45
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C(C(F)(F)F)=C1)C(=O)[O-]	REAL300017934908	0	39	-1.0	-45.98	368.52	5.82	-40.16
C#CCC[C@H](NS(=O)(=O)C1=CC(C(C)C)=CC=C1Cl)C(=O)[O-]	REAL300017934909	0	39	-1.0	-43.66	355.80	6.86	-36.80
C#CCC[C@H](NS(=O)(=O)C1=CSC2=CC=CC=C21)C(=O)[O-]	REAL300017934910	0	33	-1.0	-46.40	320.46	5.71	-40.69
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017934911	0	33	-1.0	-40.26	317.54	6.18	-34.08
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(C(=O)NCCOC)=C1)C(=O)[O-]	REAL300017934912	0	44	-1.0	-51.01	392.87	2.51	-48.50
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)OCC)=CC=C1OC)C(=O)[O-]	REAL300017934913	0	43	-1.0	-44.70	371.89	5.72	-38.98
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C)C(C(=O)OCC)=C1)C(=O)[O-]	REAL300017934914	0	42	-1.0	-44.50	376.28	6.46	-38.04
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(CC(=O)OCC)=C1)C(=O)[O-]	REAL300017934915	0	42	-1.0	-47.84	382.40	6.72	-41.12
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=CC(C(=O)NC)=C1OC)C(=O)[O-]	REAL300017934916	0	41	-1.0	-50.47	377.88	4.15	-46.32
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)OCC)=C(C)C=C1F)C(=O)[O-]	REAL300017934917	0	42	-1.0	-43.63	367.69	6.11	-37.52
C#CCC[C@H](NS(=O)(=O)CCC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300017934918	0	36	-1.0	-42.73	344.14	6.33	-36.40
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)OCC)=CC=C1F)C(=O)[O-]	REAL300017934919	0	39	-1.0	-44.86	351.67	5.57	-39.29
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017934920	0	40	-1.0	-46.04	355.52	7.73	-38.31
C#CCC[C@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)NCCC)C=C1)C(=O)[O-]	REAL300017934921	0	44	-1.0	-48.22	400.47	2.11	-46.11
C#CCC[C@H](NS(=O)(=O)CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017934922	0	33	-1.0	-44.36	319.18	5.56	-38.80
C#CCC[C@H](NS(=O)(=O)C1=CN(C)C(C(=O)C(=O)OCC)=C1)C(=O)[O-]	REAL300017934923	0	42	-1.0	-45.79	383.34	5.53	-40.26
C#CCC[C@H](NS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017934924	0	34	-1.0	-44.43	328.18	5.19	-39.24
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(F)F)C=C1)C(=O)[O-]	REAL300017934925	0	33	-1.0	-45.38	315.77	5.23	-40.15
C#CCC[C@H](NS(=O)(=O)C1=CC=C(Cl)N=C1C)C(=O)[O-]	REAL300017934926	0	32	-1.0	-42.21	306.81	3.76	-38.45
C#CCC[C@H](NS(=O)(=O)C1=C(Br)N(C)C(C)=N1)C(=O)[O-]	REAL300017934927	0	33	-1.0	-51.16	316.16	4.49	-46.67
C#CCC[C@H]([N-]S(=O)(=O)C1=C(Br)N(C)C(C)=N1)C(=O)[O-]	REAL300017934927	1	32	-2.0	-144.41	317.74	4.05	-140.36
C#CCC[C@H](NS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017934928	0	31	-1.0	-40.80	306.95	3.22	-37.58
C#CCC[C@H](NS(=O)(=O)CC(C)(C)C(=O)OC)C(=O)[O-]	REAL300017934929	0	38	-1.0	-46.92	327.73	4.20	-42.72
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(C(=O)N(C)CC)=C1)C(=O)[O-]	REAL300017934930	0	43	-1.0	-42.78	375.27	5.18	-37.60
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)OC)C=C1F)C(=O)[O-]	REAL300017934931	0	36	-1.0	-47.75	329.80	4.66	-43.09
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=C(NC(C)=O)C=C1OC)C(=O)[O-]	REAL300017934932	0	41	-1.0	-51.49	366.16	3.89	-47.60
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C)C(C(=O)OC(C)C)=C1)C(=O)[O-]	REAL300017934933	0	45	-1.0	-44.05	394.26	7.14	-36.91
C#CCC[C@H](NS(=O)(=O)C1=CC=C(S(=O)(=O)CCC)C=C1)C(=O)[O-]	REAL300017934934	0	42	-1.0	-53.09	387.24	3.57	-49.52
C#CCC[C@H](NS(=O)(=O)CC1(C(=O)OC)CCCC1)C(=O)[O-]	REAL300017934935	0	42	-1.0	-42.84	352.68	5.35	-37.49
C#CCC[C@H](NS(=O)(=O)C1=CC(Cl)=CC(COC)=C1)C(=O)[O-]	REAL300017934936	0	37	-1.0	-42.50	355.38	4.59	-37.91
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)C(C)=C1)C(=O)[O-]	REAL300017934937	0	36	-1.0	-40.49	335.76	5.82	-34.67
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C(=O)[O-]	REAL300017934938	0	41	-1.0	-44.01	388.99	7.73	-36.28
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(CC(=O)OC)=C1)C(=O)[O-]	REAL300017934939	0	39	-1.0	-46.89	358.27	5.75	-41.14
C#CCC[C@H](NS(=O)(=O)CCC1=CC=CC=C1Br)C(=O)[O-]	REAL300017934940	0	36	-1.0	-44.93	343.59	6.26	-38.67
C#CCC[C@H](NS(=O)(=O)CC1(C(=O)OC)CCC1)C(=O)[O-]	REAL300017934941	0	39	-1.0	-43.41	343.25	4.71	-38.70
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(F)(F)F)S1)C(=O)[O-]	REAL300017934942	0	30	-1.0	-39.64	313.90	4.52	-35.12
C#CCC[C@H](NS(=O)(=O)C1=CC(COC)=CC(C(=O)OC)=C1)C(=O)[O-]	REAL300017934943	0	43	-1.0	-45.71	391.17	4.68	-41.03
C#CCC[C@H](NS(=O)(=O)C1=CC(COC)=CC(C(=O)OCC)=C1)C(=O)[O-]	REAL300017934944	0	46	-1.0	-46.43	415.29	5.65	-40.78
C#CCC[C@H](NS(=O)(=O)CC1(C(=O)OC)CCCCC1)C(=O)[O-]	REAL300017934945	0	45	-1.0	-43.94	369.12	5.82	-38.12
C#CCC[C@H](NS(=O)(=O)C1=C(OC)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017934946	0	38	-1.0	-48.65	353.17	5.36	-43.29
C#CCC[C@H]([N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934947	0	31	-2.0	-149.47	304.39	3.56	-145.91
C#CCC[C@H](NS(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017934947	1	32	-1.0	-50.80	304.54	3.10	-47.70
C#CCC[C@H](NS(=O)(=O)C1=CNC2=CC=CC=C21)C(=O)[O-]	REAL300017934948	0	34	-1.0	-48.85	302.30	3.81	-45.04
C#CCC[C@H](NS(=O)(=O)C1=CC2=C(C=C1)N(C)C1=C2C=CC=C1)C(=O)[O-]	REAL300017934949	0	43	-1.0	-52.88	383.44	8.20	-44.68
C#CCC[C@H](NS(=O)(=O)CC1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017934950	0	33	-1.0	-44.11	337.45	6.03	-38.08
C#CCC[C@H](NS(=O)(=O)CC1=CC=CC(F)=C1Br)C(=O)[O-]	REAL300017934951	0	33	-1.0	-44.61	328.32	5.64	-38.97
C#CCC[C@H](NS(=O)(=O)C1=C(Br)C=CC(OC)=C1F)C(=O)[O-]	REAL300017934952	0	34	-1.0	-47.82	329.79	4.54	-43.28
C#CCC[C@H]([N-]S(=O)(=O)C1=C(Br)C=CC(OC)=C1F)C(=O)[O-]	REAL300017934952	1	33	-2.0	-139.58	330.09	4.27	-135.31
C#CCC[C@H](NS(=O)(=O)CC1=C(C)C=C(C#N)C=C1C)C(=O)[O-]	REAL300017934953	0	40	-1.0	-41.56	356.71	6.63	-34.93
C#CCC[C@H](NS(=O)(=O)CCC(C)(C)C1CC1)C(=O)[O-]	REAL300017934954	0	42	-1.0	-40.91	343.10	5.72	-35.19
C#CCC[C@H](NS(=O)(=O)C=CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017934955	0	34	-1.0	-45.82	329.73	5.98	-39.84
C#CCC[C@H](NS(=O)(=O)CCCC1=CC=CC=C1)C(=O)[O-]	REAL300017934956	0	39	-1.0	-42.59	348.90	6.60	-35.99
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017934957	0	32	-2.0	-96.95	315.59	4.66	-92.29
C#CCC[C@H]([N-]S(=O)(=O)C1=CC(C(=O)[O-])=C(F)C(F)=C1F)C(=O)[O-]	REAL300017934957	1	31	-3.0	-188.38	320.69	5.34	-183.04
C#CCC[C@H](NS(=O)(=O)C1=C(C)OC(C(N)=O)=C1)C(=O)[O-]	REAL300017934958	0	34	-1.0	-45.52	322.51	-0.07	-45.59
C#CCC[C@H](NS(=O)(=O)C1=CC(CC(=O)[O-])=CC(OC)=C1OC)C(=O)[O-]	REAL300017934959	0	43	-2.0	-119.77	390.07	5.50	-114.27
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC)C(=O)[O-]	REAL300017934960	0	36	-2.0	-104.40	322.02	5.01	-99.39
C#CCC[C@H](NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017934961	0	32	-2.0	-125.86	301.66	4.51	-121.35
C#CCC[C@H](NS(=O)(=O)C1=CC=CC=C1CCC)C(=O)[O-]	REAL300017934962	0	39	-1.0	-43.11	334.46	6.87	-36.24
C#CCC[C@H](NS(=O)(=O)CC1=NOC2=C1CCCC2)C(=O)[O-]	REAL300017934963	0	39	-1.0	-47.19	340.94	4.99	-42.20
C#CCC[C@H](NS(=O)(=O)C1=CSC=C1C(F)F)C(=O)[O-]	REAL300017934964	0	30	-1.0	-43.19	291.27	4.48	-38.71
C#CCC[C@H](NS(=O)(=O)CCC1=CC=CC(F)=C1)C(=O)[O-]	REAL300017934965	0	36	-1.0	-42.26	330.49	5.84	-36.42
C#CCC[C@H](NS(=O)(=O)C1=C(C)N(CC2=CC=CC=C2)N=C1C)C(=O)[O-]	REAL300017934966	0	46	-1.0	-47.85	394.71	7.11	-40.74
C#CCC[C@H](NS(=O)(=O)C1=CC=CC2=CC=NC=C21)C(=O)[O-]	REAL300017934967	0	35	-1.0	-49.33	319.54	4.89	-44.44
C#CCC[C@H](NS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCN2C(C)=O)C(=O)[O-]	REAL300017934968	0	50	-1.0	-56.81	407.87	6.75	-50.06
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)OC)=CN1C)C(=O)[O-]	REAL300017934969	0	37	-1.0	-50.62	344.64	4.58	-46.04
C#CCC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1)C(=O)[O-]	REAL300017934970	0	44	-1.0	-44.09	379.15	4.45	-39.64
C#CCC[C@H](NS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1)C(=O)[O-]	REAL300017934971	0	45	-1.0	-57.87	392.01	6.97	-50.90
C#CCC[C@H](NS(=O)(=O)C1=CC=C2CCN(C(=O)CC)C2=C1)C(=O)[O-]	REAL300017934972	0	44	-1.0	-60.28	382.15	6.26	-54.02
C#CCC[C@H](NS(=O)(=O)C1=CN(C2CCC2)N=C1)C(=O)[O-]	REAL300017934973	0	37	-1.0	-48.56	333.48	4.05	-44.51
C#CCC[C@H](NS(=O)(=O)C1=CC=NN1C1CCC1)C(=O)[O-]	REAL300017934974	0	37	-1.0	-44.77	325.66	4.07	-40.70
C#CCC[C@H](NS(=O)(=O)C1=CC=NN1CC1CCC1)C(=O)[O-]	REAL300017934975	0	40	-1.0	-44.50	345.73	5.13	-39.37
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934976	0	34	-3.0	-195.08	340.44	5.49	-189.59
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=CC(C(=O)[O-])=C1O)C(=O)[O-]	REAL300017934977	0	36	-2.0	-124.47	327.72	4.22	-120.25
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-])C(=O)[O-]	REAL300017934978	0	32	-3.0	-198.60	304.93	4.25	-194.35
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O)C(=O)[O-]	REAL300017934978	1	33	-2.0	-109.61	320.69	2.62	-106.99
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1)C(=O)[O-]	REAL300017934979	0	31	-2.0	-109.96	306.00	2.97	-106.99
C#CCC[C@H](NS(=O)(=O)C1=C(C)NN=C1C(=O)[O-])C(=O)[O-]	REAL300017934980	0	32	-2.0	-118.50	302.72	2.78	-115.72
C#CCC[C@H](NS(=O)(=O)C1=CC(C(=O)[O-])=C(F)C=C1C)C(=O)[O-]	REAL300017934981	0	35	-2.0	-109.28	329.01	5.81	-103.47
C#CCC[C@H](NS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017934982	0	29	-2.0	-100.74	296.96	3.45	-97.29
C#CCC[C@H](NS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1)C(=O)[O-]	REAL300017934983	0	36	-1.0	-47.41	350.41	5.27	-42.14
C#CCC[C@H](NS(=O)(=O)C1=CC=C2NC(=O)COC2=C1)C(=O)[O-]	REAL300017934984	0	36	-1.0	-45.04	334.30	1.59	-43.45
C#CCC[C@H]([N-]S(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017934985	0	26	-2.0	-130.41	280.13	3.24	-127.17
C#CCC[C@H](NS(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017934985	1	27	-1.0	-43.29	281.98	3.06	-40.23
C#CCC[C@H](NS(=O)(=O)C1=CN=C2CCCCN12)C(=O)[O-]	REAL300017934986	0	37	-1.0	-54.97	322.13	4.09	-50.88
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=C(OC)C(F)=C1)C(=O)[O-]	REAL300017934987	0	34	-1.0	-42.79	329.45	3.89	-38.90
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=C(OC)C=C1F)C(=O)[O-]	REAL300017934988	0	34	-1.0	-42.92	312.29	3.39	-39.53
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCCCCC)C(C(C)C)=C1)C(=O)[O-]	REAL300017934989	0	55	-1.0	-44.46	455.79	8.92	-35.54
C#CCC[C@H](NS(=O)(=O)C1=CC(C)=C(OC)C=C1C(C)C)C(=O)[O-]	REAL300017934990	0	46	-1.0	-45.23	382.48	6.36	-38.87
C#CCC[C@H](NS(=O)(=O)C1=CC(F)=CC=C1OC(C)C)C(=O)[O-]	REAL300017934991	0	40	-1.0	-43.15	344.48	5.85	-37.30
C#CCC[C@H](NS(=O)(=O)C1=CC=C(OCCOCC)C(C(C)C)=C1)C(=O)[O-]	REAL300017934992	0	53	-1.0	-49.32	449.03	6.84	-42.48
C#CCC[C@H](NS(=O)(=O)C1=C(C)SC=C1C)C(=O)[O-]	REAL300017934993	0	33	-1.0	-42.27	304.31	4.93	-37.34
C#CCC[C@H](NS(=O)(=O)C1=CC=CC2=C1OC(C)C2)C(=O)[O-]	REAL300017934994	0	38	-1.0	-49.49	339.90	4.93	-44.56
C#CCC[C@H](NS(=O)(=O)C1=CN=C(C(C)(C)C)S1)C(=O)[O-]	REAL300017934995	0	38	-1.0	-44.75	352.25	4.03	-40.72
C#CCC[C@H](NS(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1)C(=O)[O-]	REAL300017934996	0	38	-1.0	-43.79	349.55	6.53	-37.26
C#CCC[C@H](NS(=O)(=O)C1=C(F)C=CC(F)=C1OC)C(=O)[O-]	REAL300017934997	0	34	-1.0	-46.15	319.63	5.00	-41.15
C#CCC[C@H]([N-]S(=O)(=O)C1=C(F)C=CC(F)=C1OC)C(=O)[O-]	REAL300017934997	1	33	-2.0	-131.74	317.32	4.73	-127.01
C#CCC[C@H](NS(=O)(=O)C1=C(C)SC(C)=C1Br)C(=O)[O-]	REAL300017934998	0	33	-1.0	-42.75	324.92	5.71	-37.04
C#CCC[C@H](NS(=O)(=O)C1=C(Cl)C=C(C)C=C1Br)C(=O)[O-]	REAL300017934999	0	33	-1.0	-44.00	328.70	6.38	-37.62
C#CCC[C@H](NS(=O)(=O)C1=CC=C2C(=C1)N(C(C)=O)CCC2C)C(=O)[O-]	REAL300017935000	0	47	-1.0	-59.36	392.23	6.41	-52.95
CC1=CC=C(CS(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1F	REAL300017941733	0	35	-1.0	-48.94	315.16	5.12	-43.82
CC1=C(Br)C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017941734	0	34	-1.0	-51.61	329.23	5.47	-46.14
COC(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC(F)=C1F	REAL300017941735	0	35	-1.0	-48.51	330.09	4.40	-44.11
CC(C)(ONS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2)C(=O)[O-]	REAL300017941736	0	41	-1.0	-51.45	348.85	5.11	-46.34
CC(C)(ONS(=O)(=O)N1CCC2(CCCCC2)CC1)C(=O)[O-]	REAL300017941737	0	47	-1.0	-47.55	351.51	5.36	-42.19
CC1=NC2=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=CC=C2C=C1	REAL300017941738	0	37	-1.0	-56.38	325.98	4.87	-51.51
CC(C)(ONS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017941739	0	37	-1.0	-61.88	329.60	5.59	-56.29
CC(C)(ONS(=O)(=O)C1=CN(C2CCOCC2)N=C1)C(=O)[O-]	REAL300017941740	0	40	-1.0	-52.45	341.63	2.21	-50.24
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941741	0	43	-1.0	-52.69	386.48	4.76	-47.93
CC(C)(ONS(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017941742	0	30	-1.0	-47.16	307.21	4.59	-42.57
CC(C)(O[N-]S(=O)(=O)C1=CC(Br)=C(C#N)C=C1F)C(=O)[O-]	REAL300017941742	1	29	-2.0	-109.49	309.86	4.96	-104.53
CC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C1Cl	REAL300017941743	0	32	-1.0	-47.59	299.95	4.76	-42.83
CC(C)(ONS(=O)(=O)C1=CC=C2CCC(=O)C2=C1)C(=O)[O-]	REAL300017941744	0	35	-1.0	-62.00	312.59	4.65	-57.35
CC1=CSC(C2=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C2)=N1	REAL300017941745	0	38	-1.0	-52.42	350.72	5.13	-47.29
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])=C1F	REAL300017941746	0	34	-2.0	-120.08	339.01	5.18	-114.90
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1F	REAL300017941746	1	35	-1.0	-58.82	336.36	4.80	-54.02
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941747	0	38	-1.0	-52.32	341.81	4.96	-47.36
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])=C1	REAL300017941747	1	37	-2.0	-125.43	344.43	5.35	-120.08
CC1=C(Br)C=CC=C1CS(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941748	0	35	-1.0	-48.46	320.87	5.58	-42.88
CC(C)(ONS(=O)(=O)CC1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017941749	0	32	-1.0	-48.96	308.30	4.93	-44.03
CC(C)(ONS(=O)(=O)C1=CC(Cl)=CC(Br)=C1)C(=O)[O-]	REAL300017941750	0	29	-1.0	-46.16	302.50	4.80	-41.36
CC1=CC(C(N)=O)=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941751	0	36	-1.0	-63.01	320.41	1.10	-61.91
CCCCCCCCOC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017941752	0	54	-1.0	-49.87	444.83	8.59	-41.28
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017941753	0	44	-1.0	-53.33	374.34	6.01	-47.32
CCCOC1=CC=C(Br)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941754	0	39	-1.0	-50.68	357.46	5.77	-44.91
CC(C)(ONS(=O)(=O)CCC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017941755	0	35	-1.0	-49.80	316.35	5.26	-44.54
CC(C)(ONS(=O)(=O)CCC1=CC=CC=C1F)C(=O)[O-]	REAL300017941756	0	35	-1.0	-53.75	315.50	5.23	-48.52
CC(C)(ONS(=O)(=O)CCC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017941757	0	35	-1.0	-52.39	322.62	5.57	-46.82
COC1=CC(F)=C(Br)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941758	0	33	-1.0	-43.72	316.04	4.64	-39.08
COC1=CC2=C(C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-])C(=O)NCCC2	REAL300017941759	0	44	-1.0	-52.11	365.11	3.05	-49.06
CC(=O)N1CCC2=C(C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])S2)C1	REAL300017941760	0	40	-1.0	-55.61	354.30	4.10	-51.51
CC1=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017941761	0	36	-1.0	-52.12	338.20	6.26	-45.86
CC(C)(O[N-]S(=O)(=O)C1=CC(C(N)=O)=C(Br)C=C1F)C(=O)[O-]	REAL300017941762	0	32	-2.0	-111.43	320.13	1.47	-109.96
CC(C)(ONS(=O)(=O)C1=CC(C(N)=O)=C(Br)C=C1F)C(=O)[O-]	REAL300017941762	1	33	-1.0	-52.24	317.46	1.09	-51.15
CC(C)(ONS(=O)(=O)CC1=CC(F)=CC=C1Br)C(=O)[O-]	REAL300017941763	0	32	-1.0	-48.72	311.55	5.05	-43.67
CCC(C)OC1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941764	0	42	-1.0	-49.26	354.50	5.32	-43.94
CC(C)(ONS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1)C(=O)[O-]	REAL300017941765	0	36	-1.0	-51.56	329.76	5.39	-46.17
CC1=COC(C2=CC=C(C)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C2)=N1	REAL300017941766	0	41	-1.0	-47.68	348.47	3.36	-44.32
COC1=CC(F)=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941767	0	33	-1.0	-46.86	295.42	4.03	-42.83
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])O1	REAL300017941768	0	34	-2.0	-112.45	321.33	3.38	-109.07
COC(=O)C1=C(C)C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])O1	REAL300017941768	1	35	-1.0	-53.88	321.91	3.04	-50.84
CCC1=NC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CN1CC1CC1	REAL300017941769	0	42	-1.0	-61.45	358.53	5.46	-55.99
CC(=O)N1CC2=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C2C1	REAL300017941770	0	40	-1.0	-53.36	349.48	4.23	-49.13
CC(C)(ONS(=O)(=O)C1=CN=C(C2CC2)S1)C(=O)[O-]	REAL300017941771	0	32	-1.0	-48.83	304.22	3.16	-45.67
CC(C)(O[N-]S(=O)(=O)C1=CN=C(C2CC2)S1)C(=O)[O-]	REAL300017941771	1	31	-2.0	-115.38	303.63	3.50	-111.88
CC(C)(ONS(=O)(=O)C1=CN=C2NC=C(Br)C=C12)C(=O)[O-]	REAL300017941772	0	32	-1.0	-60.92	313.94	3.47	-57.45
CC(C)(O[N-]S(=O)(=O)C1=CN=C2NC=C(Br)C=C12)C(=O)[O-]	REAL300017941772	1	31	-2.0	-133.23	313.35	3.80	-129.43
CCCOC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C(C)C	REAL300017941773	0	48	-1.0	-50.46	395.94	6.71	-43.75
CC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017941774	0	37	-1.0	-54.27	319.16	5.81	-48.46
CN1N=CC(C2CC2)=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941775	0	36	-1.0	-48.23	311.03	3.56	-44.67
CC(C)(ONS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1)C(=O)[O-]	REAL300017941776	0	42	-1.0	-46.71	354.74	5.64	-41.07
CC(C)(ONS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1)C(=O)[O-]	REAL300017941777	0	43	-1.0	-48.76	381.95	7.01	-41.75
COC(CS(=O)(=O)NOC(C)(C)C(=O)[O-])C1=CC=C(F)C=C1	REAL300017941778	0	39	-1.0	-48.60	346.49	4.81	-43.79
CC(C)(ONS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2)C(=O)[O-]	REAL300017941779	0	41	-1.0	-52.90	348.54	5.12	-47.78
COC(=O)NC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1Cl	REAL300017941780	0	37	-1.0	-51.74	346.38	2.56	-49.18
COC(=O)C1=CC=CC2=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=CC=C12	REAL300017941781	0	41	-1.0	-47.75	349.64	6.35	-41.40
COC(=O)NC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C	REAL300017941782	0	40	-1.0	-55.53	349.18	2.75	-52.78
CC(C)(ONS(=O)(=O)CC1(C(F)F)CCCC1)C(=O)[O-]	REAL300017941783	0	38	-1.0	-48.96	313.90	4.88	-44.08
CCOC1(CS(=O)(=O)NOC(C)(C)C(=O)[O-])CCOCC1	REAL300017941784	0	43	-1.0	-49.37	342.27	2.43	-46.94
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])=C1F	REAL300017941785	0	34	-2.0	-119.64	328.69	4.74	-114.90
COC(=O)C1=CC(F)=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1F	REAL300017941785	1	35	-1.0	-58.71	326.04	4.36	-54.35
CC(=O)N1CCC2=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C(Cl)C=C21	REAL300017941786	0	40	-1.0	-63.21	351.43	5.22	-57.99
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941787	0	32	-1.0	-48.49	305.07	2.34	-46.15
CC(C)(ONS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017941788	0	40	-1.0	-48.85	365.06	7.76	-41.09
CC1=CC(Br)=C(F)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941789	0	32	-1.0	-41.56	297.57	4.92	-36.64
CC1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1Br	REAL300017941790	0	32	-1.0	-49.18	289.58	4.69	-44.49
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941791	0	35	-1.0	-51.48	321.71	4.85	-46.63
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)[N-]OC(C)(C)C(=O)[O-]	REAL300017941791	1	34	-2.0	-125.05	322.27	5.10	-119.95
CC(C)(ONS(=O)(=O)C1=CN(C2CCOC2)N=C1)C(=O)[O-]	REAL300017941792	0	37	-1.0	-48.74	322.52	1.41	-47.33
COC1=CC(Br)=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941793	0	33	-1.0	-49.01	315.27	3.58	-45.43
COC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017941794	0	35	-1.0	-49.42	320.00	4.40	-45.02
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941795	0	35	-1.0	-43.13	309.57	5.27	-37.86
COCCN1C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=N1	REAL300017941796	0	36	-1.0	-53.20	324.23	1.29	-51.91
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941797	0	42	-1.0	-47.73	355.58	5.16	-42.57
CC(C)(ONS(=O)(=O)C1=CC=C(OCC(F)F)C=C1)C(=O)[O-]	REAL300017941798	0	36	-1.0	-55.54	328.85	4.20	-51.34
CCCCCCCCN1N=C(C)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1C	REAL300017941799	0	56	-1.0	-52.72	451.80	8.28	-44.44
CC(C)S(=O)(=O)NC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1F	REAL300017941800	0	43	-1.0	-49.67	375.54	1.59	-48.08
CC(C)(ONS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1)C(=O)[O-]	REAL300017941801	0	37	-1.0	-52.61	338.15	5.87	-46.74
CC(C)(ONS(=O)(=O)C1=CC=C(F)C(Br)=C1)C(=O)[O-]	REAL300017941802	0	29	-1.0	-44.91	291.48	4.32	-40.59
CC(C)(ONS(=O)(=O)CC1=CC=C(F)C=C1F)C(=O)[O-]	REAL300017941803	0	32	-1.0	-52.46	300.16	4.52	-47.94
CC(C)(ONS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1)C(=O)[O-]	REAL300017941804	0	36	-1.0	-59.12	329.10	1.53	-57.59
CCN1C(=O)OC2=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C21	REAL300017941805	0	38	-1.0	-57.67	340.41	4.62	-53.05
CC1=C(Br)C=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941806	0	32	-1.0	-47.67	288.62	4.76	-42.91
COCC1=CC=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941807	0	36	-1.0	-49.67	310.59	3.57	-46.10
COC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C1Br	REAL300017941808	0	33	-1.0	-47.79	314.39	3.63	-44.16
CC(C)(ONS(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017941809	0	32	-1.0	-52.10	327.88	0.69	-51.41
CC(C)(O[N-]S(=O)(=O)C1=C(Cl)SC(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017941809	1	31	-2.0	-120.53	332.58	1.11	-119.42
CC(C)(ONS(=O)(=O)C1=CN(CC(F)(F)F)N=C1)C(=O)[O-]	REAL300017941810	0	32	-1.0	-50.99	308.43	2.73	-48.26
CC(C)(ONS(=O)(=O)C1=CC=C2OC(C)(C)CC2=C1)C(=O)[O-]	REAL300017941811	0	40	-1.0	-49.91	341.92	4.92	-44.99
CC(C)(ONS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C(F)=C1)C(=O)[O-]	REAL300017941812	0	37	-1.0	-50.83	343.43	0.43	-50.40
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(OC)=C1	REAL300017941813	0	44	-1.0	-51.96	383.81	1.60	-50.36
CCS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(OC)=C1	REAL300017941813	1	43	-2.0	-97.80	380.74	1.67	-96.13
CC(C)(C)C(=O)NCCC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])S1	REAL300017941814	0	48	-1.0	-56.62	419.32	4.64	-51.98
CCCS(=O)(=O)NC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1F	REAL300017941815	0	43	-1.0	-50.00	386.39	2.11	-47.89
CC(C)(ONS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N1CCCC1)C(=O)[O-]	REAL300017941816	0	44	-1.0	-67.08	365.95	5.32	-61.76
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1F	REAL300017941817	0	40	-1.0	-49.97	364.89	1.33	-48.64
CCC(=O)NCC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C1OC	REAL300017941818	0	46	-1.0	-58.23	395.39	2.82	-55.41
CCC1=CC=C(CS(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017941819	0	38	-1.0	-50.13	331.32	5.86	-44.27
COC1=CC=C(Br)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941820	0	33	-1.0	-47.72	300.84	3.43	-44.29
CC(C)(ONS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1)C(=O)[O-]	REAL300017941821	0	44	-1.0	-55.31	378.22	4.10	-51.21
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941822	0	38	-1.0	-55.11	346.64	2.08	-53.03
CC(C)(ONS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1)C(=O)[O-]	REAL300017941823	0	31	-1.0	-48.26	312.75	3.57	-44.69
CC(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C1Br	REAL300017941824	0	34	-1.0	-49.24	321.25	4.68	-44.56
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941825	0	34	-1.0	-51.88	312.01	4.50	-47.38
CC(C)(ONS(=O)(=O)C1=CC(Br)=CC(C#N)=C1)C(=O)[O-]	REAL300017941826	0	30	-1.0	-46.79	306.58	4.67	-42.12
CCOC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1Br	REAL300017941827	0	36	-1.0	-47.10	336.24	4.56	-42.54
CC(C)(ONS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017941828	0	43	-1.0	-52.88	381.93	3.13	-49.75
CC(C)(ONS(=O)(=O)CC1=C(F)C=CC=C1F)C(=O)[O-]	REAL300017941829	0	32	-1.0	-53.65	299.07	4.47	-49.18
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941830	0	42	-1.0	-51.16	375.37	5.26	-45.90
CC(C)(O[N-]S(=O)(=O)C1=C(Cl)C=C(F)C=C1Br)C(=O)[O-]	REAL300017941831	0	28	-2.0	-110.01	297.47	5.52	-104.49
CC(C)(ONS(=O)(=O)C1=C(Cl)C=C(F)C=C1Br)C(=O)[O-]	REAL300017941831	1	29	-1.0	-45.44	298.06	5.18	-40.26
COC1=C(C)C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C	REAL300017941832	0	39	-1.0	-50.36	338.06	4.55	-45.81
CC(C)CCOC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017941833	0	45	-1.0	-49.81	376.40	5.99	-43.82
CC(C)(ONS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1)C(=O)[O-]	REAL300017941834	0	43	-1.0	-48.81	359.12	5.88	-42.93
CC(C)COC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017941835	0	42	-1.0	-50.07	357.44	5.38	-44.69
CCCOC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017941836	0	39	-1.0	-50.00	337.34	4.69	-45.31
COC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1Cl	REAL300017941837	0	33	-1.0	-47.45	309.99	3.52	-43.93
CC(C)(ONS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1)C(=O)[O-]	REAL300017941838	0	33	-1.0	-49.86	319.75	3.79	-46.07
COC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C	REAL300017941839	0	36	-1.0	-49.58	314.04	3.70	-45.88
CC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C1OC(C)C	REAL300017941840	0	42	-1.0	-49.49	353.82	5.25	-44.24
COC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(C)=C1	REAL300017941841	0	36	-1.0	-47.85	299.96	3.55	-44.30
COCCOC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017941842	0	40	-1.0	-53.28	349.46	3.16	-50.12
COCCOC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C	REAL300017941843	0	43	-1.0	-53.37	369.53	3.90	-49.47
C=CCNC(=O)C1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941844	0	40	-1.0	-52.83	355.22	3.33	-49.50
CC(C)(ONS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1)C(=O)[O-]	REAL300017941845	0	44	-1.0	-51.09	369.15	3.10	-47.99
CN(C)C(=O)C1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941846	0	39	-1.0	-53.78	336.28	3.51	-50.27
CC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(Br)=C1	REAL300017941847	0	32	-1.0	-48.71	292.78	4.78	-43.93
CC(C)(ONS(=O)(=O)C1=CC(S(C)(=O)=O)=CC=C1Cl)C(=O)[O-]	REAL300017941848	0	35	-1.0	-54.53	331.55	1.62	-52.91
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941849	0	35	-1.0	-51.03	325.33	5.42	-45.61
CC(C)(ONS(=O)(=O)C1=CC=C(C#N)C(Cl)=C1)C(=O)[O-]	REAL300017941850	0	30	-1.0	-45.69	300.68	4.46	-41.23
CC1=CC(Br)=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941851	0	32	-1.0	-44.37	291.80	4.86	-39.51
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1C	REAL300017941852	0	37	-1.0	-49.90	318.09	6.51	-43.39
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941853	0	35	-1.0	-48.22	325.53	4.74	-43.48
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941854	0	38	-1.0	-52.23	331.22	1.77	-50.46
CC(C)(ONS(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F)C(=O)[O-]	REAL300017941855	0	33	-1.0	-46.38	306.66	5.20	-41.18
CC(C)(ONS(=O)(=O)C1=CC=C(Cl)C(C#N)=C1)C(=O)[O-]	REAL300017941856	0	30	-1.0	-45.56	300.70	4.46	-41.10
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017941857	0	45	-1.0	-51.44	376.70	5.43	-46.01
CC(C)(ONS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1)C(=O)[O-]	REAL300017941858	0	41	-1.0	-53.70	373.50	1.51	-52.19
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017941859	0	37	-1.0	-54.40	341.08	-0.17	-54.57
CC(=O)NCCC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])S1	REAL300017941860	0	39	-1.0	-57.41	360.57	2.59	-54.82
COC(=O)C1=CC=C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])O1	REAL300017941861	0	31	-2.0	-111.80	303.43	2.80	-109.00
COC(=O)C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])O1	REAL300017941861	1	32	-1.0	-53.56	304.02	2.46	-51.10
CC(C)(O[N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017941862	0	30	-2.0	-135.05	289.87	5.60	-129.45
CC(C)(ONS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1)C(=O)[O-]	REAL300017941863	0	32	-1.0	-47.93	321.90	5.43	-42.50
CCOC(=O)C1=C(C)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C(C)N1	REAL300017941864	0	42	-1.0	-47.31	360.48	4.34	-42.97
CC(C)(O[N-]S(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017941865	0	28	-2.0	-123.51	283.52	4.94	-118.57
CC(C)(ONS(=O)(=O)C1=C(F)C=CC=C1Br)C(=O)[O-]	REAL300017941865	1	29	-1.0	-49.79	284.11	4.60	-45.19
CC1=NC(C2=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])S2)=CS1	REAL300017941866	0	35	-1.0	-51.37	343.92	4.22	-47.15
CC(C)(ONS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1)C(=O)[O-]	REAL300017941867	0	49	-1.0	-48.78	399.05	7.28	-41.50
CC(C)(ONS(=O)(=O)C1=CC=CC(C(=O)NCC(F)(F)F)=C1)C(=O)[O-]	REAL300017941868	0	39	-1.0	-51.37	361.73	3.24	-48.13
COC(=O)C1=CC=C(C)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941869	0	38	-1.0	-46.37	325.21	4.91	-41.46
CC(C)(ONS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017941870	0	31	-1.0	-47.66	298.58	5.47	-42.19
CC(C)(O[N-]S(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017941870	1	30	-2.0	-121.33	299.13	5.75	-115.58
COC1=CC(F)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1OC	REAL300017941871	0	37	-1.0	-52.39	325.46	2.90	-49.49
COC1=CC(C)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1OC	REAL300017941872	0	40	-1.0	-46.78	329.25	3.45	-43.33
CC(C)(O[N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017941873	0	30	-2.0	-119.79	310.69	6.50	-113.29
CC1=CC2=CC=CN=C2C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941874	0	37	-1.0	-55.85	322.05	5.30	-50.55
CC(C)(ONS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21)C(=O)[O-]	REAL300017941875	0	32	-1.0	-58.41	303.98	4.57	-53.84
CN1C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C(N)=O	REAL300017941876	0	34	-1.0	-52.49	306.48	-0.16	-52.65
CC1=CC(Cl)=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941877	0	32	-1.0	-44.44	287.24	4.76	-39.68
CCOC(=O)C1CCCN1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941878	0	40	-1.0	-52.53	337.63	3.71	-48.82
CNC(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CN1C	REAL300017941879	0	37	-1.0	-52.87	328.42	1.33	-51.54
COC1=CC(C)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(C)=C1	REAL300017941880	0	39	-1.0	-49.88	322.70	4.62	-45.26
CC(C)(ONS(=O)(=O)C1=CC2=C(C=C1Cl)CCC(=O)N2)C(=O)[O-]	REAL300017941881	0	37	-1.0	-50.00	330.62	3.27	-46.73
COC(=O)C1=CC=C(CS(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017941882	0	38	-1.0	-51.03	343.25	5.08	-45.95
COC(=O)C1CCN(S(=O)(=O)NOC(C)(C)C(=O)[O-])CC1	REAL300017941883	0	40	-1.0	-52.44	337.67	3.49	-48.95
CC(C)(ONS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1)C(=O)[O-]	REAL300017941884	0	40	-1.0	-50.80	339.95	3.79	-47.01
COC(=O)C1=CC=CC(CS(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941885	0	38	-1.0	-57.76	343.25	5.07	-52.69
CCOC(=O)C1=CC=C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])O1	REAL300017941886	0	34	-2.0	-111.99	325.29	3.71	-108.28
CCOC(=O)C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])O1	REAL300017941886	1	35	-1.0	-53.72	325.88	3.39	-50.33
COC(=O)CCOC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017941887	0	42	-1.0	-51.92	371.30	4.73	-47.19
COC1=CC(C)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C	REAL300017941888	0	39	-1.0	-46.35	320.11	4.29	-42.06
CC(C)(ONS(=O)(=O)C1=CC=C2COC(=O)C2=C1)C(=O)[O-]	REAL300017941889	0	33	-1.0	-62.87	302.85	4.03	-58.84
CC(C)(O[N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017941890	0	31	-2.0	-122.71	302.35	5.99	-116.72
CC(C)(ONS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017941890	1	32	-1.0	-49.94	302.25	5.64	-44.30
CC(C)(ONS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017941891	0	31	-1.0	-47.54	303.14	5.58	-41.96
CC(C)(O[N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017941891	1	30	-2.0	-121.09	303.69	5.86	-115.23
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941892	0	34	-1.0	-50.77	300.48	5.99	-44.78
CC(C)(ONS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br)C(=O)[O-]	REAL300017941893	0	31	-1.0	-46.11	299.48	4.79	-41.32
CC(C)(O[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br)C(=O)[O-]	REAL300017941893	1	30	-2.0	-105.85	308.59	5.35	-100.50
CC(C)(O[N-]S(=O)(=O)C1=C(Br)C=CS1)C(=O)[O-]	REAL300017941894	0	25	-2.0	-117.43	276.19	3.55	-113.88
CC(C)(ONS(=O)(=O)C1=C(Br)C=CS1)C(=O)[O-]	REAL300017941894	1	26	-1.0	-47.51	276.78	3.21	-44.30
CC(C)(ONS(=O)(=O)C1=CC=CC2=C1COC2=O)C(=O)[O-]	REAL300017941895	0	33	-1.0	-51.94	294.09	3.87	-48.07
CC1=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C2=CC=CN=C2C=C1	REAL300017941896	0	37	-1.0	-52.13	314.44	5.05	-47.08
CC(C)(ONS(=O)(=O)CC1=CC=C(Cl)N=C1)C(=O)[O-]	REAL300017941897	0	31	-1.0	-49.06	300.15	3.05	-46.01
CC(C)(ONS(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2)C(=O)[O-]	REAL300017941898	0	37	-1.0	-55.94	326.51	2.87	-53.07
CC(C)(O[N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl)C(=O)[O-]	REAL300017941899	0	27	-2.0	-110.14	293.50	3.30	-106.84
CC(C)(ONS(=O)(=O)C1=CC(Br)=CN=C1Cl)C(=O)[O-]	REAL300017941899	1	28	-1.0	-47.00	287.42	2.84	-44.16
CC(C)(ONS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F)C(=O)[O-]	REAL300017941900	0	31	-1.0	-51.78	294.93	4.35	-47.43
CC(C)(O[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F)C(=O)[O-]	REAL300017941900	1	30	-2.0	-109.56	297.60	4.73	-104.83
CC(C)(ONS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017941901	0	31	-1.0	-45.49	308.88	4.79	-40.70
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941902	0	38	-1.0	-55.64	344.69	2.12	-53.52
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)[N-]OC(C)(C)C(=O)[O-]	REAL300017941902	1	37	-2.0	-129.01	344.82	2.46	-126.55
CCN1C=C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017941903	0	33	-2.0	-123.10	314.21	4.82	-118.28
CCN1C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017941903	1	34	-1.0	-64.90	307.62	4.52	-60.38
CC(C)(O[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017941904	0	30	-2.0	-126.81	296.73	5.38	-121.43
CC(C)(ONS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-])C(=O)[O-]	REAL300017941904	1	31	-1.0	-50.85	296.72	4.96	-45.89
CC(C)(ONS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017941905	0	31	-1.0	-45.26	299.10	4.40	-40.86
CC(C)(ONS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1)C(=O)[O-]	REAL300017941906	0	36	-1.0	-49.09	335.40	4.35	-44.74
CC(C)(O[N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017941907	0	30	-2.0	-124.28	303.72	5.89	-118.39
CC(C)(ONS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017941907	1	31	-1.0	-49.36	303.09	5.59	-43.77
CC(C)(ONS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017941908	0	43	-1.0	-50.20	375.73	6.94	-43.26
CC(C)(ONS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1F)C(=O)[O-]	REAL300017941909	0	37	-1.0	-64.08	340.26	0.39	-63.69
CC(C)(ONS(=O)(=O)C1=CC=C([N-]S(C)(=O)=O)C=C1F)C(=O)[O-]	REAL300017941909	1	36	-2.0	-110.42	337.02	0.48	-109.94
CCC(=O)C1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941910	0	37	-1.0	-52.50	327.56	4.93	-47.57
CCOC(=O)N1CCN(S(=O)(=O)NOC(C)(C)C(=O)[O-])CC1	REAL300017941911	0	42	-1.0	-48.78	352.73	2.53	-46.25
COC1=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C2=CC=C(Cl)N=C2C=C1	REAL300017941912	0	38	-1.0	-51.87	343.53	4.90	-46.97
CC(C)(ONS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017941913	0	39	-1.0	-49.72	350.46	5.23	-44.49
CC(C)CCN(CCC(C)C)S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941914	0	51	-1.0	-47.98	400.91	6.68	-41.30
COC(=O)C1=CC=C(Br)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941915	0	35	-1.0	-47.12	326.08	4.78	-42.34
CC(C)(ONS(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017941916	0	37	-1.0	-53.40	341.55	0.28	-53.12
CC(C)(ONS(=O)(=O)C1=CC=CC(S(=O)(=O)N2CCCC2)=C1)C(=O)[O-]	REAL300017941917	0	44	-1.0	-61.53	386.41	2.79	-58.74
CC(C)(ONS(=O)(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1)C(=O)[O-]	REAL300017941918	0	35	-1.0	-56.60	329.56	1.20	-55.40
COC(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C1Br	REAL300017941919	0	35	-1.0	-47.34	335.53	4.79	-42.55
CCOC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C2=CC=CC=C12	REAL300017941920	0	42	-1.0	-50.92	349.71	6.11	-44.81
CCOC1=CC=C(C)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941921	0	39	-1.0	-52.19	335.99	5.05	-47.14
CC(C)(ONS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1)C(=O)[O-]	REAL300017941922	0	34	-1.0	-54.42	312.75	3.84	-50.58
CC(C)(ONS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017941923	0	36	-1.0	-54.61	325.04	4.79	-49.82
CC(C)(ONS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017941924	0	31	-1.0	-55.15	308.87	4.79	-50.36
CC(C)(ONS(=O)(=O)C1=CC=CC(F)=C1C#N)C(=O)[O-]	REAL300017941925	0	30	-1.0	-61.95	278.72	3.86	-58.09
CCOCCOC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017941926	0	43	-1.0	-53.35	371.32	4.12	-49.23
CCCCCOC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017941927	0	45	-1.0	-49.98	380.33	6.25	-43.73
CC(C)(O[N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017941928	0	30	-2.0	-130.75	297.57	6.12	-124.63
CC(C)(ONS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017941928	1	31	-1.0	-59.49	294.88	5.96	-53.53
COC(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C1F	REAL300017941929	0	35	-1.0	-48.44	323.80	4.33	-44.11
COC(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C(Cl)C=C1Cl	REAL300017941930	0	35	-1.0	-45.35	338.04	5.13	-40.22
COC(=O)C1=CC(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])=C(Cl)C=C1Cl	REAL300017941930	1	34	-2.0	-109.97	344.26	5.59	-104.38
COC(=O)C1=CC=C(OC)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941931	0	39	-1.0	-49.08	343.67	4.61	-44.47
COC(=O)CC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])S1	REAL300017941932	0	35	-1.0	-54.34	333.85	4.27	-50.07
COC(=O)C1=CSC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941933	0	32	-1.0	-48.25	312.52	3.33	-44.92
COC(=O)C1=CSC(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])=C1	REAL300017941933	1	31	-2.0	-117.83	311.94	3.66	-114.17
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941934	0	41	-1.0	-46.38	342.19	5.44	-40.94
COC(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C1Cl	REAL300017941935	0	35	-1.0	-47.57	331.79	4.70	-42.87
COC(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C1C	REAL300017941936	0	38	-1.0	-52.55	335.29	4.84	-47.71
COC(=O)C1=CC=C(F)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941937	0	35	-1.0	-51.94	321.47	4.33	-47.61
COC(=O)C1=CC=C(F)C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])=C1	REAL300017941937	1	34	-2.0	-124.96	324.15	4.71	-120.25
CC(C)(ONS(=O)(=O)C1=CC=CC2=C1CCCC2)C(=O)[O-]	REAL300017941938	0	39	-1.0	-50.83	320.16	6.23	-44.60
CC(C)(ONS(=O)(=O)CC1=CC=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017941939	0	35	-1.0	-49.63	313.06	5.50	-44.13
CC(C)(ONS(=O)(=O)C1=CN=CC(Br)=C1)C(=O)[O-]	REAL300017941940	0	28	-1.0	-47.36	280.79	2.47	-44.89
CC(C)(ONS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1)C(=O)[O-]	REAL300017941941	0	33	-1.0	-49.21	320.86	5.12	-44.09
CC(C)(ONS(=O)(=O)C1=CC=C2COCC2=C1)C(=O)[O-]	REAL300017941942	0	34	-1.0	-50.50	300.46	2.96	-47.54
CC(C)(ONS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1)C(=O)[O-]	REAL300017941943	0	34	-1.0	-47.79	315.15	-0.87	-48.66
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C2S1	REAL300017941944	0	43	-1.0	-51.23	377.48	5.61	-45.62
COC(=O)CC1(CS(=O)(=O)NOC(C)(C)C(=O)[O-])CC1	REAL300017941945	0	38	-1.0	-51.83	330.10	4.20	-47.63
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941946	0	34	-1.0	-48.95	321.29	3.56	-45.39
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)[N-]OC(C)(C)C(=O)[O-]	REAL300017941946	1	33	-2.0	-117.34	325.98	3.28	-114.06
CC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C(F)C=C1F	REAL300017941947	0	32	-1.0	-50.97	293.44	4.38	-46.59
CC1=CC(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])=C(F)C=C1F	REAL300017941947	1	31	-2.0	-115.39	296.10	4.76	-110.63
COC1=CC(C)=C(Br)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941948	0	36	-1.0	-46.48	328.48	5.14	-41.34
CC(C)N1N=CC2=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C21	REAL300017941949	0	41	-1.0	-51.34	355.20	5.19	-46.15
CCCCCCN1C=C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])C(=O)NC1=O	REAL300017941950	0	46	-2.0	-120.30	400.11	4.76	-115.54
CCCCCCN1C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(=O)NC1=O	REAL300017941950	1	47	-1.0	-65.36	398.82	4.79	-60.57
CC1=CN(C2=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C2F)N=C1	REAL300017941951	0	39	-1.0	-59.28	349.09	5.69	-53.59
COC(=O)C1=CC(OC)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])S1	REAL300017941952	0	36	-1.0	-50.67	342.06	2.71	-47.96
COC(=O)C1=CC(OC)=C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])S1	REAL300017941952	1	35	-2.0	-120.45	341.74	3.06	-117.39
CCS(=O)(=O)NCCS(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941953	0	36	-1.0	-54.27	328.54	-1.56	-55.83
CC1=CC(F)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1F	REAL300017941954	0	32	-1.0	-49.71	293.49	4.39	-45.32
CC1=CC(F)=C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])C=C1F	REAL300017941954	1	31	-2.0	-118.74	296.10	4.77	-113.97
CC1=CC(Cl)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017941955	0	34	-1.0	-44.32	315.19	5.28	-39.04
CC(C)(O[N-]S(=O)(=O)C1=CC=C(Br)O1)C(=O)[O-]	REAL300017941956	0	25	-2.0	-111.97	268.27	2.72	-109.25
CC(C)(ONS(=O)(=O)C1=CC=C(Br)O1)C(=O)[O-]	REAL300017941956	1	26	-1.0	-51.61	268.86	2.39	-49.22
CC1=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])OC2=CC=C(F)C=C12	REAL300017941957	0	35	-1.0	-53.39	318.23	4.94	-48.45
CC1=C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])OC2=CC=C(F)C=C12	REAL300017941957	1	34	-2.0	-116.15	317.63	5.28	-110.87
CC(C)(O[N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1)C(=O)[O-]	REAL300017941958	0	25	-2.0	-110.64	291.36	4.25	-106.39
CC(C)(ONS(=O)(=O)C1=C(Cl)SC(Br)=C1)C(=O)[O-]	REAL300017941958	1	26	-1.0	-43.33	286.74	3.84	-39.49
CC(C)(ONS(=O)(=O)C1=CC2=CC(F)=CC=C2S1)C(=O)[O-]	REAL300017941959	0	32	-1.0	-49.81	309.81	5.17	-44.64
CC(C)(ONS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1)C(=O)[O-]	REAL300017941960	0	32	-1.0	-49.83	320.12	5.61	-44.22
CC1=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C2=CC(Cl)=CC=C2S1	REAL300017941961	0	35	-1.0	-46.07	331.17	6.56	-39.51
CC(C)(ONS(=O)(=O)C1=CSC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017941962	0	32	-1.0	-50.11	312.84	5.43	-44.68
CC(C)(ONS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21)C(=O)[O-]	REAL300017941963	0	35	-1.0	-53.16	316.26	6.72	-46.44
CC(C)(ONS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21)C(=O)[O-]	REAL300017941964	0	35	-1.0	-52.62	311.05	6.16	-46.46
CN1C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C(=O)NCC(F)(F)F	REAL300017941965	0	40	-1.0	-53.05	369.22	2.63	-50.42
CCOC(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CN1C	REAL300017941966	0	39	-1.0	-59.96	347.49	4.70	-55.26
CCOC(=O)C1CC2=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C2O1	REAL300017941967	0	43	-1.0	-54.80	377.97	5.90	-48.90
CC(C)(ONS(=O)(=O)C1=CC=C(S(C)(=O)=O)C(F)=C1)C(=O)[O-]	REAL300017941968	0	35	-1.0	-52.15	329.58	1.20	-50.95
CC(C)(ONS(=O)(=O)C1=CC(Cl)=CC=C1CS(C)(=O)=O)C(=O)[O-]	REAL300017941969	0	38	-1.0	-61.10	353.76	3.17	-57.93
CN1N=CN=C1COC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017941970	0	42	-1.0	-54.09	371.90	5.23	-48.86
CC1=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])SC2=CC=CC(F)=C12	REAL300017941971	0	35	-1.0	-51.26	324.23	5.68	-45.58
CC(C)(ONS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1)C(=O)[O-]	REAL300017941972	0	40	-1.0	-53.85	364.69	0.76	-53.09
CC(C)(O[N-]S(=O)(=O)C1=C(F)C=C(C#N)C=C1F)C(=O)[O-]	REAL300017941973	0	29	-2.0	-116.33	293.18	4.68	-111.65
CC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1N(C)C	REAL300017941974	0	40	-1.0	-48.56	339.38	4.33	-44.23
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941975	0	34	-1.0	-40.78	311.25	5.30	-35.48
CSC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1Cl	REAL300017941976	0	33	-1.0	-47.09	319.68	5.13	-41.96
CC(C)(ONS(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1C#N)C(=O)[O-]	REAL300017941977	0	32	-1.0	-70.14	297.46	4.24	-65.90
CC(C)(ONS(=O)(=O)CCC(=O)OCC1=CC=CC=C1)C(=O)[O-]	REAL300017941978	0	41	-1.0	-53.00	365.76	6.18	-46.82
CN(C)C1=CC=C(Br)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017941979	0	37	-1.0	-49.12	322.83	4.53	-44.59
CC1=NN2C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=NC2=C1Cl	REAL300017941980	0	34	-1.0	-50.44	325.47	3.62	-46.82
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941981	0	35	-1.0	-49.13	325.20	5.45	-43.68
CCC1=NN(C)C(CC)=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941982	0	41	-1.0	-48.20	340.62	4.24	-43.96
CCC1=NOC2=NC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C12	REAL300017941983	0	36	-1.0	-53.76	325.71	1.37	-52.39
CC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC([N+](=O)[O-])=C1F	REAL300017941984	0	34	-1.0	-45.06	317.54	4.99	-40.07
CC(C)(ONS(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1)C(=O)[O-]	REAL300017941985	0	35	-1.0	-49.82	331.67	6.55	-43.27
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941986	0	35	-1.0	-49.03	314.87	5.00	-44.03
CC(C)(ONS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12)C(=O)[O-]	REAL300017941987	0	32	-1.0	-67.36	301.71	3.52	-63.84
CC(C)(O[N-]S(=O)(=O)C1=CN=C2NC=CC(Cl)=C12)C(=O)[O-]	REAL300017941987	1	31	-2.0	-140.47	301.18	3.86	-136.61
CC(C)(ONS(=O)(=O)CC1=CC=C(Cl)C=C1Br)C(=O)[O-]	REAL300017941988	0	32	-1.0	-49.85	321.89	5.49	-44.36
CCS(=O)(=O)[N-]C1=CC(OC)=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941989	0	43	-2.0	-106.33	384.35	0.80	-105.53
CCS(=O)(=O)NC1=CC(OC)=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941989	1	44	-1.0	-61.53	379.05	1.13	-60.40
CC(C)(ONS(=O)(=O)C1=CC(Cl)=CC=C1OCC(N)=O)C(=O)[O-]	REAL300017941990	0	37	-1.0	-56.47	335.88	2.35	-54.12
CC(C)(ONS(=O)(=O)C1=CN=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017941991	0	28	-1.0	-43.69	283.24	2.72	-40.97
CC(C)(O[N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017941991	1	27	-2.0	-107.58	289.32	3.18	-104.40
COC(=O)C1CCCCC1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941992	0	41	-1.0	-50.64	332.93	5.24	-45.40
COC(=O)C1(C2=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C2)CC1	REAL300017941993	0	42	-1.0	-53.52	362.81	6.29	-47.23
CC(C)(ONS(=O)(=O)C1=CN2CCCCC2=N1)C(=O)[O-]	REAL300017941994	0	36	-1.0	-61.60	310.26	3.71	-57.89
CC(C)(ONS(=O)(=O)CC1=CC=C(Cl)C=C1C#N)C(=O)[O-]	REAL300017941995	0	33	-1.0	-48.32	323.47	5.16	-43.16
CC(C)(ONS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1)C(=O)[O-]	REAL300017941996	0	35	-1.0	-47.61	333.09	1.75	-45.86
COC1=CC(Br)=C(F)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017941997	0	33	-1.0	-43.90	316.04	4.64	-39.26
COC1=CC(Br)=C(F)C=C1S(=O)(=O)[N-]OC(C)(C)C(=O)[O-]	REAL300017941997	1	32	-2.0	-116.28	319.14	4.45	-111.83
CC(C)(ONS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1)C(=O)[O-]	REAL300017941998	0	38	-1.0	-57.72	330.41	7.32	-50.40
CCC1=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C(C(=O)OC)O1	REAL300017941999	0	38	-1.0	-53.45	343.73	3.93	-49.52
CC(C)(ONS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1)C(=O)[O-]	REAL300017942000	0	46	-1.0	-63.33	375.89	5.43	-57.90
CC(C)(ONS(=O)(=O)C1=CC=CC(C(F)F)=C1)C(=O)[O-]	REAL300017942028	0	32	-1.0	-49.39	296.66	4.53	-44.86
CC(C)(ONS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017942029	0	32	-1.0	-45.68	319.95	5.17	-40.51
CC(C)(ONS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F)C(=O)[O-]	REAL300017942030	0	32	-1.0	-51.10	305.47	4.69	-46.41
CC1=CC(Br)=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942031	0	32	-1.0	-50.18	307.19	4.94	-45.24
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942032	0	40	-1.0	-65.57	338.18	2.50	-63.07
CSC1=CC=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942033	0	33	-1.0	-48.49	292.84	4.54	-43.95
CC(=O)NC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1Br	REAL300017942034	0	36	-1.0	-54.95	338.74	3.31	-51.64
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942035	0	40	-1.0	-67.27	337.83	4.04	-63.23
CC(C)(ONS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1)C(=O)[O-]	REAL300017942036	0	41	-1.0	-64.95	347.99	3.50	-61.45
CC(C)(ONS(=O)(=O)C1=CC=C(S(=O)(=O)C(F)(F)F)C=C1)C(=O)[O-]	REAL300017942037	0	35	-1.0	-50.08	344.94	1.79	-48.29
COC1=C(F)C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017942038	0	35	-1.0	-46.61	327.95	4.49	-42.12
COC(=O)NC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017942039	0	39	-1.0	-52.92	354.18	2.90	-50.02
CC(C)(ONS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017942040	0	40	-1.0	-52.81	363.39	5.48	-47.33
COC(=O)C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(OC)=C1	REAL300017942041	0	39	-1.0	-50.48	343.71	4.62	-45.86
CC1=CC(F)=C(Br)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942042	0	32	-1.0	-41.45	297.58	4.93	-36.52
CC1=CC(C)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017942043	0	37	-1.0	-55.51	324.15	5.59	-49.92
CC(C)(ONS(=O)(=O)CC1=CC=CC2=CC=CN=C21)C(=O)[O-]	REAL300017942044	0	37	-1.0	-55.28	328.33	4.95	-50.33
CCS(=O)(=O)CCOC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017942045	0	45	-1.0	-61.10	400.93	2.33	-58.77
CC(C)(ONS(=O)(=O)C1CCS(=O)(=O)CC1)C(=O)[O-]	REAL300017942046	0	35	-1.0	-57.90	303.91	-0.04	-57.94
CN1C(=O)N(C)C2=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C21	REAL300017942047	0	39	-1.0	-54.73	344.72	4.57	-50.16
CC(C)(ONS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)C(=O)[O-]	REAL300017942048	0	34	-1.0	-56.99	312.75	3.84	-53.15
COC1=CC(F)=C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])C(F)=C1	REAL300017942049	0	32	-2.0	-122.63	301.88	3.58	-119.05
COC1=CC(F)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(F)=C1	REAL300017942049	1	33	-1.0	-50.50	302.47	3.25	-47.25
CCOC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(C)=C1	REAL300017942050	0	39	-1.0	-47.66	321.82	4.47	-43.19
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942051	0	37	-1.0	-60.38	341.09	-0.17	-60.55
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942052	0	38	-1.0	-52.97	334.26	5.39	-47.58
CC(C)(ONS(=O)(=O)C1=CC=CC=C1OC(F)F)C(=O)[O-]	REAL300017942053	0	33	-1.0	-47.47	298.78	4.23	-43.24
CSC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017942054	0	33	-1.0	-48.88	304.67	4.68	-44.20
CCCOC(=O)C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017942055	0	41	-1.0	-48.56	362.60	6.04	-42.52
CC(C)(ONS(=O)(=O)C1=CC2=C(C=C1Br)OCCO2)C(=O)[O-]	REAL300017942056	0	35	-1.0	-48.48	315.93	3.30	-45.18
CCC(=O)NC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017942057	0	39	-1.0	-52.79	341.13	3.37	-49.42
CC(C)(ONS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017942058	0	35	-1.0	-52.00	327.50	5.43	-46.57
CCN(CC1=CC=CC=C1)S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942059	0	40	-1.0	-48.71	334.34	5.44	-43.27
CC(C)(ONS(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017942060	0	28	-1.0	-50.34	282.96	2.67	-47.67
CC(C)(O[N-]S(=O)(=O)C1=CC=C(Cl)N=C1Cl)C(=O)[O-]	REAL300017942060	1	27	-2.0	-110.04	289.03	3.13	-106.91
CC(C)(ONS(=O)(=O)C1=CC=CC2=C1OCCO2)C(=O)[O-]	REAL300017942061	0	35	-1.0	-49.51	302.34	3.60	-45.91
CC(C)(ONS(=O)(=O)C1=CC=CC2=NC=CC=C21)C(=O)[O-]	REAL300017942062	0	34	-1.0	-49.23	294.59	3.96	-45.27
CC(C)(ONS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1)C(=O)[O-]	REAL300017942063	0	41	-1.0	-52.84	358.16	5.64	-47.20
CC(C)(ONS(=O)(=O)C1=CC(Br)=CC=C1F)C(=O)[O-]	REAL300017942064	0	29	-1.0	-49.68	288.04	4.31	-45.37
CC(C)(O[N-]S(=O)(=O)C1=CC(Br)=CC=C1F)C(=O)[O-]	REAL300017942064	1	28	-2.0	-118.99	290.68	4.68	-114.31
CC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C(F)(F)F	REAL300017942065	0	35	-1.0	-52.29	318.90	5.18	-47.11
CC(C)(ONS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300017942066	0	35	-1.0	-55.72	337.31	4.43	-51.29
CC(C)(O[N-]S(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1)C(=O)[O-]	REAL300017942066	1	34	-2.0	-120.29	336.72	4.75	-115.54
CC1=NN(C)C2=NC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C12	REAL300017942067	0	37	-1.0	-49.95	330.80	3.40	-46.55
CC(C)(ONS(=O)(=O)CC1=CC=C(Br)C=C1F)C(=O)[O-]	REAL300017942068	0	32	-1.0	-52.18	315.05	5.07	-47.11
CC1=NOC2=NC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C12	REAL300017942069	0	33	-1.0	-48.36	304.23	0.64	-47.72
CC(C)(ONS(=O)(=O)C1=CC=C(CCCCl)C=C1)C(=O)[O-]	REAL300017942070	0	38	-1.0	-50.86	346.02	6.51	-44.35
COCC1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942071	0	36	-1.0	-50.14	319.54	3.38	-46.76
CC(C)(ONS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017942072	0	31	-1.0	-43.17	299.59	4.79	-38.38
CC(C)(O[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017942072	1	30	-2.0	-113.59	308.59	5.35	-108.24
COC(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C(C(=O)OC)S1	REAL300017942073	0	38	-1.0	-52.97	359.70	4.76	-48.21
COC(=O)C1=CC(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])=C(C(=O)OC)S1	REAL300017942073	1	37	-2.0	-126.53	359.95	5.09	-121.44
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942074	0	35	-1.0	-51.42	315.01	4.97	-46.45
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)[N-]OC(C)(C)C(=O)[O-]	REAL300017942074	1	34	-2.0	-127.58	315.51	5.39	-122.19
CC(C)(ONS(=O)(=O)CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017942075	0	32	-1.0	-49.33	302.01	4.86	-44.47
CC(C)(ONS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1)C(=O)[O-]	REAL300017942076	0	41	-1.0	-67.34	361.07	2.16	-65.18
CC(C)(ONS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1)C(=O)[O-]	REAL300017942077	0	36	-1.0	-48.32	334.43	4.21	-44.11
CC(C)(ONS(=O)(=O)C1=CC(Br)=CC=C1Cl)C(=O)[O-]	REAL300017942078	0	29	-1.0	-45.72	292.13	4.72	-41.00
CC(C)(O[N-]S(=O)(=O)C1=CC(Br)=CC=C1Cl)C(=O)[O-]	REAL300017942078	1	28	-2.0	-115.80	298.31	5.17	-110.63
COC1=CC(OC)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1Br	REAL300017942079	0	37	-1.0	-46.46	338.91	3.96	-42.50
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CN=C21	REAL300017942080	0	37	-1.0	-47.56	333.82	1.13	-46.43
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942081	0	34	-2.0	-92.42	304.24	4.85	-87.57
CC(C)(ONS(=O)(=O)C1=CC=C(Br)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017942082	0	31	-2.0	-117.57	309.18	4.71	-112.86
CC(C)(ONS(=O)(=O)C1=CC=C(C(=O)NCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017942083	0	38	-2.0	-98.63	349.39	2.81	-95.82
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942084	0	39	-2.0	-97.70	348.82	5.81	-91.89
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942085	0	38	-2.0	-99.46	339.65	5.30	-94.16
COC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1CC(=O)[O-]	REAL300017942086	0	38	-2.0	-115.18	343.40	4.35	-110.83
CC1=CC(C)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017942087	0	37	-2.0	-117.13	324.36	5.51	-111.62
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942088	0	35	-2.0	-97.08	307.73	2.86	-94.22
COC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017942089	0	39	-2.0	-121.72	351.24	4.03	-117.69
CC(C)(ONS(=O)(=O)C1=CC=C(N2CC(C(=O)[O-])CC2=O)C=C1)C(=O)[O-]	REAL300017942090	0	42	-2.0	-96.48	369.78	5.28	-91.20
CCOC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017942091	0	38	-2.0	-105.32	342.08	5.19	-100.13
CC(C)(ONS(=O)(=O)C1=C(Br)SC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017942092	0	28	-2.0	-92.33	294.74	3.84	-88.49
CC(C)(ONS(=O)(=O)C1=CSC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017942093	0	28	-2.0	-98.94	284.59	3.26	-95.68
CC1=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017942094	0	31	-2.0	-95.76	291.61	3.29	-92.47
CC(C)(ONS(=O)(=O)C1=CC2=C(OCCO2)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017942095	0	37	-2.0	-106.02	335.12	3.99	-102.03
CC(C)(ONS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017942096	0	41	-2.0	-98.86	372.68	5.47	-93.39
CC(C)(ONS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017942097	0	35	-2.0	-98.52	340.04	5.04	-93.48
CC(C)(ONS(=O)(=O)C1=CC=C(OCCCC(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017942098	0	41	-2.0	-98.25	382.48	5.95	-92.30
CC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017942099	0	38	-2.0	-100.13	344.09	5.21	-94.92
CC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017942100	0	44	-2.0	-100.20	386.53	6.14	-94.06
CC(C)(ONS(=O)(=O)C1=CC(Cl)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017942101	0	31	-2.0	-111.27	320.61	5.07	-106.20
CC(C)(ONS(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C(=O)[O-]	REAL300017942102	0	31	-2.0	-91.30	314.37	5.10	-86.20
CC(C)(O[N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(Cl)=C1Cl)C(=O)[O-]	REAL300017942102	1	30	-3.0	-176.01	320.57	5.56	-170.45
CC(C)(ONS(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017942103	0	28	-2.0	-99.23	305.25	3.88	-95.35
CC(C)(O[N-]S(=O)(=O)C1=C(Br)C=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017942103	1	27	-3.0	-171.51	304.93	4.22	-167.29
CC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017942104	0	37	-2.0	-123.80	317.74	5.43	-118.37
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942105	0	34	-2.0	-99.64	298.85	4.81	-94.83
CC(C)(ONS(=O)(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017942106	0	31	-2.0	-95.67	314.23	4.83	-90.84
CC(C)(ONS(=O)(=O)C1=CC(F)=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017942107	0	31	-2.0	-95.52	299.34	4.29	-91.23
CC1=C(C(=O)[O-])C=C(Br)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942108	0	34	-2.0	-113.60	319.03	5.40	-108.20
CC(C)(ONS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(=O)[O-]	REAL300017942109	0	31	-2.0	-99.41	299.05	4.64	-94.77
CC(C)(ONS(=O)(=O)C1=CC=C(C(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017942110	0	31	-2.0	-102.20	297.46	4.26	-97.94
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942111	0	34	-2.0	-92.44	312.96	5.25	-87.19
CC(C)(ONS(=O)(=O)C1=CC(Cl)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017942112	0	31	-2.0	-113.66	313.64	4.75	-108.91
CC(C)(ONS(=O)(=O)C1=CC(F)=C(Cl)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017942113	0	31	-2.0	-110.53	311.29	4.66	-105.87
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1F	REAL300017942114	0	34	-2.0	-97.39	315.43	4.87	-92.52
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1Br	REAL300017942115	0	34	-2.0	-93.71	317.90	5.25	-88.46
CCOC(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C1F	REAL300017942116	0	38	-1.0	-48.10	345.67	5.26	-42.84
CC(C)(ONS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C(=O)[O-]	REAL300017942117	0	37	-1.0	-50.97	328.00	4.06	-46.91
CC(C)(ONS(=O)(=O)C1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017942118	0	29	-1.0	-45.80	277.24	4.16	-41.64
CC(C)(O[N-]S(=O)(=O)C1=CC(F)=CC=C1Cl)C(=O)[O-]	REAL300017942118	1	28	-2.0	-115.84	283.42	4.61	-111.23
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942119	0	48	-1.0	-59.43	386.40	7.95	-51.48
CC(C)(ONS(=O)(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017942120	0	32	-1.0	-51.06	315.35	5.31	-45.75
CC(C)(ONS(=O)(=O)C1=CC=C(C#N)C=C1Cl)C(=O)[O-]	REAL300017942121	0	30	-1.0	-48.39	291.58	4.48	-43.91
CC(=O)NC1=CC(F)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1Cl	REAL300017942122	0	36	-1.0	-58.77	336.58	3.21	-55.56
CC(=O)NC1=CC(F)=C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])C=C1Cl	REAL300017942122	1	35	-2.0	-123.04	339.54	3.58	-119.46
CC1CC2=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C2O1	REAL300017942123	0	37	-1.0	-50.75	321.53	4.28	-46.47
COC1=CC(Cl)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1Cl	REAL300017942124	0	33	-1.0	-45.59	316.32	3.95	-41.64
CCC1=CC=CC(CC)=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942125	0	41	-1.0	-48.30	323.72	6.92	-41.38
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942126	0	41	-1.0	-48.79	342.42	2.34	-46.45
COC(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CS1	REAL300017942127	0	32	-1.0	-48.07	311.75	3.34	-44.73
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942128	0	38	-1.0	-52.00	347.11	5.96	-46.04
CC(C)(ONS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300017942129	0	40	-1.0	-52.17	369.88	7.01	-45.16
CC(C)(ONS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300017942130	0	35	-1.0	-49.47	330.91	4.36	-45.11
CC(C)(O[N-]S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1)C(=O)[O-]	REAL300017942130	1	34	-2.0	-124.07	330.32	4.68	-119.39
CC(C)(ONS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300017942131	0	35	-1.0	-55.48	347.63	4.88	-50.60
CC(C)(O[N-]S(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1)C(=O)[O-]	REAL300017942131	1	34	-2.0	-120.15	347.04	5.21	-114.94
COC(=O)C1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1C	REAL300017942132	0	38	-1.0	-56.62	320.13	4.77	-51.85
CC(C)(ONS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017942133	0	31	-1.0	-44.66	313.99	4.96	-39.70
COC1=C(F)C=C(Br)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942134	0	33	-1.0	-46.76	320.10	4.30	-42.46
COC1=C(F)C=C(Br)C=C1S(=O)(=O)[N-]OC(C)(C)C(=O)[O-]	REAL300017942134	1	32	-2.0	-112.19	312.98	4.44	-107.75
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942135	0	41	-1.0	-48.42	343.66	4.27	-44.15
CCOC(=O)N1CCC(S(=O)(=O)NOC(C)(C)C(=O)[O-])CC1	REAL300017942136	0	43	-1.0	-55.88	355.33	3.53	-52.35
CC1=NC(C2=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C2)=CO1	REAL300017942137	0	38	-1.0	-52.05	340.87	2.73	-49.32
CC(C)(ONS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017942138	0	28	-1.0	-45.79	291.56	2.74	-43.05
CC(C)(O[N-]S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C(=O)[O-]	REAL300017942138	1	27	-2.0	-104.82	290.97	3.08	-101.74
CC(C)(ONS(=O)(=O)C1=CC=C2OCOC2=C1)C(=O)[O-]	REAL300017942139	0	32	-1.0	-48.79	290.53	2.32	-46.47
CC(C)(ONS(=O)(=O)C1=CC=C2OCCCC2=C1)C(=O)[O-]	REAL300017942140	0	37	-1.0	-50.57	318.17	4.29	-46.28
COC1=CC=C(Cl)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942141	0	33	-1.0	-48.92	300.30	3.39	-45.53
COC(=O)C1=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C2=CC=CC=C2S1	REAL300017942142	0	38	-1.0	-59.33	350.77	6.36	-52.97
COC(=O)C1=C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])C2=CC=CC=C2S1	REAL300017942142	1	37	-2.0	-128.01	350.37	6.66	-121.35
COC(=O)CC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017942143	0	38	-1.0	-54.12	341.42	5.11	-49.01
CC1=CC=C(N2C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=N2)C=C1	REAL300017942144	0	39	-1.0	-50.73	346.45	5.46	-45.27
CC(C)(ONS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017942145	0	47	-1.0	-53.51	404.95	5.82	-47.69
CC(C)(ONS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017942146	0	47	-1.0	-60.36	402.72	5.74	-54.62
CC(C)(ONS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017942147	0	44	-1.0	-53.02	388.36	4.98	-48.04
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])S1	REAL300017942148	0	31	-1.0	-45.78	303.77	4.04	-41.74
CC(=O)N1CCC2=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C21	REAL300017942149	0	40	-1.0	-70.35	343.65	4.71	-65.64
CC(C)(ONS(=O)(=O)C1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017942150	0	29	-1.0	-49.87	286.16	4.57	-45.30
CC(C)(O[N-]S(=O)(=O)C1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017942150	1	28	-2.0	-116.71	295.20	5.12	-111.59
CC(C)(ONS(=O)(=O)C1=CC=C(Cl)C(Br)=C1)C(=O)[O-]	REAL300017942151	0	29	-1.0	-44.91	300.60	4.74	-40.17
COC1=CC(C)=CC(C)=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942152	0	39	-1.0	-50.96	325.94	5.40	-45.56
COC(=O)C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1F	REAL300017942153	0	35	-1.0	-48.19	323.79	4.34	-43.85
COC1=CC=C(Cl)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942154	0	33	-1.0	-46.32	305.75	4.48	-41.84
COC1=CC=C(C)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942155	0	36	-1.0	-46.70	299.97	3.55	-43.15
CC(C)(ONS(=O)(=O)C1=CC=C(C#N)C(Br)=C1)C(=O)[O-]	REAL300017942156	0	30	-1.0	-45.52	304.97	4.56	-40.96
COC1=CC(C)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1Cl	REAL300017942157	0	36	-1.0	-52.15	325.55	4.26	-47.89
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])S1	REAL300017942158	0	35	-1.0	-46.57	342.43	4.42	-42.15
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])S1	REAL300017942158	1	34	-2.0	-110.07	342.08	4.77	-105.30
CC(=O)NC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1F	REAL300017942159	0	36	-1.0	-54.80	325.66	2.67	-52.13
COC1=CC(Cl)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1OC	REAL300017942160	0	37	-1.0	-48.48	329.64	3.31	-45.17
CC(C)(ONS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1)C(=O)[O-]	REAL300017942161	0	33	-1.0	-49.77	309.94	3.30	-46.47
CC(C)(ONS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1)C(=O)[O-]	REAL300017942162	0	32	-1.0	-49.79	308.80	4.72	-45.07
CNS(=O)(=O)C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C	REAL300017942163	0	40	-1.0	-55.70	356.33	0.63	-55.07
CCOC(=O)C1=CC2=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C2S1	REAL300017942164	0	41	-1.0	-52.99	379.11	6.71	-46.28
COC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(Br)=C1	REAL300017942165	0	33	-1.0	-49.26	300.83	3.42	-45.84
CC(C)(ONS(=O)(=O)C1=CC=C(S(C)(=O)=O)N=C1)C(=O)[O-]	REAL300017942166	0	34	-1.0	-56.81	321.25	-0.73	-57.54
CC1=CC2=C(C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-])OCO2	REAL300017942167	0	35	-1.0	-45.48	296.50	2.91	-42.57
CC(C)(ONS(=O)(=O)C1=CC2=CC(Br)=CC=C2OC1)C(=O)[O-]	REAL300017942168	0	35	-1.0	-48.46	331.46	4.81	-43.65
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942169	0	35	-1.0	-58.73	310.88	5.14	-53.59
CC(C)(ONS(=O)(=O)C1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017942170	0	29	-1.0	-46.94	287.58	4.60	-42.34
CC1=CC(F)=CC(C)=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942171	0	35	-1.0	-46.36	299.65	5.40	-40.96
CC(C)(ONS(=O)(=O)C1=CC(Cl)=CC=C1Br)C(=O)[O-]	REAL300017942172	0	29	-1.0	-44.65	288.10	4.64	-40.01
CC(C)(O[N-]S(=O)(=O)C1=CC(Cl)=CC=C1Br)C(=O)[O-]	REAL300017942172	1	28	-2.0	-115.04	297.10	5.20	-109.84
COC1=CC2=C(C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-])OCC(=O)N2	REAL300017942173	0	39	-1.0	-48.90	339.68	1.20	-47.70
CC(C)(ONS(=O)(=O)C1=CC=CC2=NSN=C21)C(=O)[O-]	REAL300017942174	0	30	-1.0	-55.57	287.24	2.10	-53.47
CC(C)(ONS(=O)(=O)C1=CC=CC(Br)=C1F)C(=O)[O-]	REAL300017942175	0	29	-1.0	-55.45	287.32	4.28	-51.17
CC(C)(O[N-]S(=O)(=O)C1=CC=CC(Br)=C1F)C(=O)[O-]	REAL300017942175	1	28	-2.0	-120.60	289.98	4.67	-115.93
COC(=O)C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1OC	REAL300017942176	0	39	-1.0	-50.64	346.55	4.37	-46.27
CC(C)(ONS(=O)(=O)C1=CC(Cl)=CC(C(N)=O)=C1)C(=O)[O-]	REAL300017942177	0	33	-1.0	-51.66	315.73	0.95	-50.71
CCOC1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942178	0	36	-1.0	-49.38	315.82	3.88	-45.50
CC(C)(ONS(=O)(=O)C1=C2OC(C)(C)CC2=CC=C1)C(=O)[O-]	REAL300017942179	0	40	-1.0	-54.69	340.13	5.30	-49.39
CC(C)(ONS(=O)(=O)C1=CC=C(C(F)(F)F)C(C#N)=C1)C(=O)[O-]	REAL300017942180	0	33	-1.0	-52.14	321.14	4.84	-47.30
CC(C)(ONS(=O)(=O)C1=CC(C(=O)[O-])=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017942181	0	31	-2.0	-91.48	311.70	5.03	-86.45
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942182	0	35	-2.0	-97.52	317.35	4.52	-93.00
CC(C)(ONS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017942183	0	32	-2.0	-122.76	301.74	2.26	-120.50
CC(C)(ONS(=O)(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017942184	0	35	-2.0	-103.48	324.39	5.51	-97.97
CC(C)(ONS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1Br)C(=O)[O-]	REAL300017942185	0	31	-2.0	-92.96	299.73	4.70	-88.26
CC(C)(ONS(=O)(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017942186	0	37	-2.0	-99.34	336.51	5.81	-93.53
CC(C)(ONS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1F)C(=O)[O-]	REAL300017942187	0	31	-2.0	-96.88	295.15	4.24	-92.64
CC(C)(ONS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1)C(=O)[O-]	REAL300017942188	0	34	-2.0	-100.70	315.10	5.00	-95.70
COC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017942189	0	35	-2.0	-127.89	320.22	4.28	-123.61
CC(C)(ONS(=O)(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017942190	0	35	-2.0	-100.32	324.03	4.50	-95.82
CC(C)(ONS(=O)(=O)C1=CC=C(OCC(=O)[O-])C(F)=C1)C(=O)[O-]	REAL300017942191	0	35	-2.0	-99.85	330.23	4.56	-95.29
CC(C)(ONS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1F)C(=O)[O-]	REAL300017942192	0	31	-2.0	-103.49	295.07	4.25	-99.24
CC(C)(ONS(=O)(=O)C1=CC=C(C(=O)[O-])C(Cl)=C1)C(=O)[O-]	REAL300017942193	0	31	-2.0	-99.58	305.43	4.62	-94.96
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942194	0	34	-2.0	-129.71	314.77	4.87	-124.84
CC(C)(ONS(=O)(=O)C1=CC=C(C(=O)CCC(=O)[O-])C=C1)C(=O)[O-]	REAL300017942195	0	39	-2.0	-100.51	356.68	5.63	-94.88
CC(C)(ONS(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017942196	0	31	-2.0	-94.29	301.42	4.30	-89.99
CC(C)(O[N-]S(=O)(=O)C1=CC(C(=O)[O-])=CC(F)=C1F)C(=O)[O-]	REAL300017942196	1	30	-3.0	-175.29	304.10	4.68	-170.61
CC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017942197	0	37	-2.0	-102.28	330.44	5.42	-96.86
CC(C)(ONS(=O)(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017942198	0	33	-2.0	-93.64	321.12	4.89	-88.75
COC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017942199	0	35	-2.0	-104.50	326.54	4.72	-99.78
CC(C)(ONS(=O)(=O)C1=CC=C(C(=O)[O-])C(Br)=C1)C(=O)[O-]	REAL300017942200	0	31	-2.0	-98.92	309.17	4.72	-94.20
CC1=C(Br)C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017942201	0	34	-2.0	-115.39	330.78	5.38	-110.01
CC1=C(Br)C=C(C(=O)[O-])C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942202	0	34	-2.0	-92.42	317.01	5.33	-87.09
CC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017942203	0	34	-2.0	-100.31	317.79	4.87	-95.44
CC1=CC(F)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017942204	0	34	-2.0	-96.75	311.21	4.78	-91.97
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1Cl	REAL300017942205	0	34	-2.0	-94.73	317.91	5.22	-89.51
CC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017942206	0	34	-2.0	-97.94	324.18	5.18	-92.76
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942207	0	34	-2.0	-113.52	314.47	5.30	-108.22
COC1=CC(Cl)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017942208	0	35	-2.0	-98.88	326.44	4.71	-94.17
CC(C)(ONS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1OC(F)(F)F)C(=O)[O-]	REAL300017942209	0	35	-2.0	-100.31	331.11	4.92	-95.39
CC(C)(ONS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1[N+](=O)[O-])C(=O)[O-]	REAL300017942210	0	33	-2.0	-94.26	310.23	5.53	-88.73
CC(C)(ONS(=O)(=O)C1=CC=C(C(=O)[O-])S1)C(=O)[O-]	REAL300017942211	0	28	-2.0	-105.73	285.21	3.35	-102.38
CC(C)(ONS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1)C(=O)[O-]	REAL300017942212	0	34	-2.0	-99.16	315.10	4.99	-94.17
CC(C)(ONS(=O)(=O)C1=CC=C([N+](=O)[O-])C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017942213	0	33	-2.0	-127.01	319.50	5.31	-121.70
CC1=CC(C)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(C)=C1CC(=O)[O-]	REAL300017942214	0	43	-2.0	-124.86	354.16	6.99	-117.87
CC(C)(ONS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1[N+](=O)[O-])C(=O)[O-]	REAL300017942215	0	33	-2.0	-104.99	315.81	6.04	-98.95
CC(C)(C)C1=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C(C(=O)[O-])S1	REAL300017942216	0	40	-2.0	-115.18	346.24	5.97	-109.21
CC1=C(Cl)C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017942217	0	34	-2.0	-115.24	326.68	5.29	-109.95
CC1=C(F)C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C(=O)[O-]	REAL300017942218	0	34	-2.0	-114.00	317.88	4.90	-109.10
CC(C)(ONS(=O)(=O)C1=CC2=CC=CC=C2C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017942219	0	37	-2.0	-129.98	333.98	6.35	-123.63
CC(C)(ONS(=O)(=O)C1=CC=CC(Cl)=C1C#N)C(=O)[O-]	REAL300017942220	0	30	-1.0	-59.96	288.21	4.22	-55.74
COC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C(=O)N(C)C	REAL300017942221	0	43	-1.0	-52.96	366.65	3.42	-49.54
CC1CC2=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC(Cl)=C2O1	REAL300017942222	0	37	-1.0	-52.12	338.26	4.78	-47.34
CC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017942223	0	34	-1.0	-48.36	308.69	4.84	-43.52
CCOC(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC([N+](=O)[O-])=C1C	REAL300017942224	0	43	-1.0	-51.39	379.39	6.28	-45.11
CC1=CC=C(Br)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942225	0	32	-1.0	-48.44	292.79	4.78	-43.66
COC(=O)C1=COC(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])=C1	REAL300017942226	0	31	-2.0	-116.34	303.77	2.74	-113.60
COC(=O)C1=COC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942226	1	32	-1.0	-51.80	304.36	2.41	-49.39
COC1=CC=CC=C1N1C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=N1	REAL300017942227	0	40	-1.0	-58.37	352.22	4.43	-53.94
CC(C)(ONS(=O)(=O)C1=CN=C2C=CSC2=C1)C(=O)[O-]	REAL300017942228	0	31	-1.0	-52.34	296.48	3.15	-49.19
CC(=O)N(C)C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017942229	0	39	-1.0	-56.73	342.74	4.32	-52.41
CC(=O)NC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C1C	REAL300017942230	0	39	-1.0	-67.03	338.08	3.41	-63.62
CC(C)(ONS(=O)(=O)CC1=NOC2=CC=CC=C21)C(=O)[O-]	REAL300017942231	0	34	-1.0	-51.09	311.79	3.75	-47.34
CC(C)(ONS(=O)(=O)C1=CC=CC2=C1NC(=O)CO2)C(=O)[O-]	REAL300017942232	0	35	-1.0	-50.10	311.09	1.23	-48.87
CN1CCCC2=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C21	REAL300017942233	0	41	-1.0	-50.96	338.69	4.21	-46.75
CC(C)(ONS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1)C(=O)[O-]	REAL300017942234	0	31	-1.0	-50.46	299.21	2.90	-47.56
CC1=CC=C(Cl)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942235	0	32	-1.0	-49.62	292.26	4.76	-44.86
COC1=CC=CC(OC)=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942236	0	37	-1.0	-55.37	318.46	4.18	-51.19
CC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CN=C1Cl	REAL300017942237	0	31	-1.0	-46.31	295.13	2.88	-43.43
CC(C)(ONS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1)C(=O)[O-]	REAL300017942238	0	35	-1.0	-51.35	315.87	2.72	-48.63
CC(C)(ONS(=O)(=O)C1=CSC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017942239	0	28	-1.0	-45.07	285.64	3.42	-41.65
CC(C)(C)C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])S1	REAL300017942240	0	38	-1.0	-50.78	337.47	5.31	-45.47
COC1=CC(OC)=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942241	0	37	-1.0	-52.97	323.46	2.27	-50.70
CC(C)(ONS(=O)(=O)C1=CC(C#N)=CC=C1Cl)C(=O)[O-]	REAL300017942242	0	30	-1.0	-46.81	291.59	4.48	-42.33
CN1C=NC2=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C21	REAL300017942243	0	35	-1.0	-54.39	312.75	5.00	-49.39
CC1=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017942244	0	37	-1.0	-54.36	314.39	5.38	-48.98
CCC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1CC	REAL300017942245	0	41	-1.0	-50.77	341.54	6.23	-44.54
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942246	0	37	-1.0	-45.86	319.28	5.93	-39.93
CC1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1Cl	REAL300017942247	0	32	-1.0	-50.41	289.57	4.68	-45.73
COC(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C(C)O1	REAL300017942248	0	35	-1.0	-43.59	318.11	3.16	-40.43
CC(C)(ONS(=O)(=O)C1=CC(Cl)=CN=C1N)C(=O)[O-]	REAL300017942249	0	30	-1.0	-43.09	281.57	1.68	-41.41
CC(C)(ONS(=O)(=O)C1=CC=CC=C1C1=CC=NO1)C(=O)[O-]	REAL300017942250	0	35	-1.0	-53.83	311.28	4.84	-48.99
COC(=O)C1=NSC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942251	0	31	-1.0	-49.83	296.91	2.37	-47.46
COC(=O)C1=NSC=C1S(=O)(=O)[N-]OC(C)(C)C(=O)[O-]	REAL300017942251	1	30	-2.0	-123.46	297.13	2.70	-120.76
COC(=O)C1=C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])SC=N1	REAL300017942252	0	30	-2.0	-125.81	300.93	2.35	-123.46
CC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC(C)=C1F	REAL300017942253	0	35	-1.0	-47.90	311.50	5.00	-42.90
CC(C)(ONS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1)C(=O)[O-]	REAL300017942254	0	37	-1.0	-54.07	324.06	2.11	-51.96
CC(C)(ONS(=O)(=O)N1CCC2(CC1)OCCO2)C(=O)[O-]	REAL300017942255	0	40	-1.0	-49.21	328.48	1.75	-47.46
COC(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CN1C	REAL300017942256	0	36	-1.0	-60.22	325.63	3.78	-56.44
CC(C)C(=O)C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017942257	0	40	-1.0	-48.44	347.10	5.50	-42.94
CC(C)(ONS(=O)(=O)CC1=CC(Cl)=CC=C1F)C(=O)[O-]	REAL300017942258	0	32	-1.0	-51.51	310.48	4.96	-46.55
CC(C)(ONS(=O)(=O)CC1=CC=C(F)C(Cl)=C1)C(=O)[O-]	REAL300017942259	0	32	-1.0	-50.24	311.03	4.97	-45.27
CC(C)(O[N-]S(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017942260	0	28	-2.0	-124.30	279.94	4.79	-119.51
CC(C)(ONS(=O)(=O)C1=C(F)C=CC=C1Cl)C(=O)[O-]	REAL300017942260	1	29	-1.0	-50.57	280.53	4.45	-46.12
COC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CN=C1Cl	REAL300017942261	0	32	-1.0	-46.31	305.32	1.62	-44.69
CC(C)(ONS(=O)(=O)CC1=CC(C#N)=CC=C1F)C(=O)[O-]	REAL300017942262	0	33	-1.0	-51.87	314.62	4.83	-47.04
COC(=O)C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=N1	REAL300017942263	0	34	-1.0	-51.23	315.22	2.50	-48.73
CC(C)(O[N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017942264	0	27	-2.0	-115.51	282.86	3.44	-112.07
CC(C)(ONS(=O)(=O)C1=C(Cl)C=CN=C1Cl)C(=O)[O-]	REAL300017942264	1	28	-1.0	-50.97	283.45	3.10	-47.87
COCC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017942265	0	36	-1.0	-50.37	319.55	3.39	-46.98
COC1=CC(C#N)=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942266	0	34	-1.0	-47.80	309.75	4.36	-43.44
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942267	0	35	-1.0	-53.10	335.99	4.82	-48.28
CC(C)(ONS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2)C(=O)[O-]	REAL300017942268	0	32	-1.0	-46.11	302.50	1.59	-44.52
CCOC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=N1	REAL300017942269	0	35	-1.0	-47.93	313.51	1.28	-46.65
CC(C)(ONS(=O)(=O)C1=CC=C(CS(C)(=O)=O)C=C1)C(=O)[O-]	REAL300017942270	0	38	-1.0	-61.35	349.50	1.88	-59.47
CC(=O)NC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C1F	REAL300017942271	0	36	-1.0	-58.18	326.21	2.67	-55.51
CC(=O)N1CCCC2=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C21	REAL300017942272	0	43	-1.0	-59.38	356.94	5.27	-54.11
CC(C)(ONS(=O)(=O)C1=CC=CC2=C1OCO2)C(=O)[O-]	REAL300017942273	0	32	-1.0	-52.19	289.24	2.51	-49.68
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942274	0	35	-1.0	-47.94	319.13	5.43	-42.51
CCN(CC)S(=O)(=O)C1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942275	0	46	-1.0	-52.38	401.23	3.38	-49.00
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942276	0	39	-1.0	-54.72	349.71	1.49	-53.23
CC(=O)N1CCC2=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C2CC1	REAL300017942277	0	46	-1.0	-52.22	377.22	5.61	-46.61
COC(=O)C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C(F)(F)F	REAL300017942278	0	38	-1.0	-47.31	349.43	5.13	-42.18
CC(C)C1=CC=C(Cl)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942279	0	38	-1.0	-48.67	331.07	6.01	-42.66
CC(C)(ONS(=O)(=O)C1=CSC2=CC=CC=C12)C(=O)[O-]	REAL300017942280	0	32	-1.0	-49.69	296.23	4.91	-44.78
CC(C)(ONS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017942281	0	32	-1.0	-47.06	302.89	5.31	-41.75
CC(C)(O[N-]S(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017942281	1	31	-2.0	-117.19	302.87	5.63	-111.56
COCCNC(=O)C1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942282	0	43	-1.0	-53.73	376.01	1.86	-51.87
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942283	0	42	-1.0	-48.73	365.54	5.53	-43.20
CCOC(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C1C	REAL300017942284	0	41	-1.0	-48.08	357.18	5.77	-42.31
CCOC(=O)CC1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942285	0	41	-1.0	-54.08	363.29	6.02	-48.06
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1OC	REAL300017942286	0	40	-1.0	-52.46	360.07	3.45	-49.01
CCOC(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C(F)C=C1C	REAL300017942287	0	41	-1.0	-50.18	359.35	5.80	-44.38
CC(C)(ONS(=O)(=O)CCC1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300017942288	0	35	-1.0	-48.63	326.67	5.71	-42.92
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942289	0	38	-1.0	-51.54	343.33	5.26	-46.28
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])=C1	REAL300017942289	1	37	-2.0	-124.40	346.01	5.63	-118.77
CC(C)(ONS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017942290	0	39	-1.0	-50.28	338.67	7.07	-43.21
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017942291	0	43	-1.0	-53.70	383.62	1.45	-52.25
CC(C)(ONS(=O)(=O)CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017942292	0	32	-1.0	-49.18	305.22	4.98	-44.20
CCOC(=O)C(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CN1C	REAL300017942293	0	41	-1.0	-57.69	366.48	4.88	-52.81
CC(C)(ONS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017942294	0	33	-1.0	-51.80	312.23	4.56	-47.24
CC(C)(O[N-]S(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F)C(=O)[O-]	REAL300017942294	1	32	-2.0	-125.26	311.65	4.88	-120.38
CC(C)(ONS(=O)(=O)C1=CC=C(C(F)F)C=C1)C(=O)[O-]	REAL300017942295	0	32	-1.0	-50.30	296.66	4.53	-45.77
CC1=NC(Cl)=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942296	0	31	-1.0	-47.87	292.17	3.04	-44.83
CC1=NC(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])=C(Br)N1C	REAL300017942297	0	31	-2.0	-126.37	305.35	3.47	-122.90
CC1=NC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C(Br)N1C	REAL300017942297	1	32	-1.0	-51.70	305.94	3.14	-48.56
CC(C)(ONS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017942298	0	30	-1.0	-45.84	287.85	2.52	-43.32
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942299	0	42	-1.0	-54.17	358.43	4.52	-49.65
COC(=O)C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(F)=C1	REAL300017942300	0	35	-1.0	-55.81	321.44	4.35	-51.46
COC(=O)C1=CC=C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])C(F)=C1	REAL300017942300	1	34	-2.0	-117.51	324.14	4.72	-112.79
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942301	0	40	-1.0	-53.68	359.18	3.48	-50.20
CC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C(=O)OC(C)C	REAL300017942302	0	44	-1.0	-53.19	377.39	6.48	-46.71
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017942303	0	41	-1.0	-56.62	368.14	2.88	-53.74
COC(=O)C1(CS(=O)(=O)NOC(C)(C)C(=O)[O-])CCCC1	REAL300017942304	0	41	-1.0	-52.25	339.13	4.75	-47.50
COCC1=CC(Cl)=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942305	0	36	-1.0	-50.10	336.27	3.89	-46.21
CC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C1C(F)(F)F	REAL300017942306	0	35	-1.0	-47.43	318.90	5.17	-42.26
CC(C)(ONS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C(=O)[O-]	REAL300017942307	0	40	-1.0	-49.28	369.89	7.03	-42.25
COC(=O)CC1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942308	0	38	-1.0	-54.32	341.43	5.10	-49.22
CC(C)(ONS(=O)(=O)CCC1=CC=CC=C1Br)C(=O)[O-]	REAL300017942309	0	35	-1.0	-52.12	326.13	5.64	-46.48
COC(=O)C1(CS(=O)(=O)NOC(C)(C)C(=O)[O-])CCC1	REAL300017942310	0	38	-1.0	-53.14	323.54	4.09	-49.05
CC(C)(ONS(=O)(=O)C1=CC=C(C(F)(F)F)S1)C(=O)[O-]	REAL300017942311	0	29	-1.0	-48.68	297.05	3.85	-44.83
CC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1I	REAL300017942312	0	32	-1.0	-50.74	309.82	5.30	-45.44
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942313	0	42	-1.0	-57.41	374.32	4.03	-53.38
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942314	0	45	-1.0	-57.24	396.19	4.95	-52.29
COC(=O)C1(CS(=O)(=O)NOC(C)(C)C(=O)[O-])CCCCC1	REAL300017942315	0	44	-1.0	-50.70	350.86	5.19	-45.51
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942316	0	37	-1.0	-55.17	334.96	4.66	-50.51
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])=N1	REAL300017942317	0	30	-2.0	-132.85	292.23	2.91	-129.94
CN1C=C([N+](=O)[O-])C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=N1	REAL300017942317	1	31	-1.0	-56.07	291.58	2.67	-53.40
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C2	REAL300017942318	0	42	-1.0	-57.29	364.30	7.50	-49.79
CC(C)(ONS(=O)(=O)CC1=CC=CC(Cl)=C1Br)C(=O)[O-]	REAL300017942319	0	32	-1.0	-52.93	319.98	5.42	-47.51
CC(C)(ONS(=O)(=O)CC1=CC=CC(F)=C1Br)C(=O)[O-]	REAL300017942320	0	32	-1.0	-54.01	310.85	5.02	-48.99
COC1=CC=C(Br)C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])=C1F	REAL300017942321	0	32	-2.0	-125.12	312.81	4.24	-120.88
COC1=CC=C(Br)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1F	REAL300017942321	1	33	-1.0	-56.92	313.43	3.90	-53.02
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942322	0	39	-1.0	-48.93	340.41	5.93	-43.00
CC(C)(ONS(=O)(=O)C=CC1=CC=CC=C1Cl)C(=O)[O-]	REAL300017942323	0	33	-1.0	-49.45	310.62	5.28	-44.17
CC(C)(ONS(=O)(=O)CCCC1=CC=CC=C1)C(=O)[O-]	REAL300017942324	0	38	-1.0	-50.02	331.43	5.97	-44.05
CC1=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C(C(N)=O)O1	REAL300017942325	0	33	-1.0	-44.84	299.73	-0.80	-45.64
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1OC	REAL300017942326	0	42	-2.0	-103.23	366.89	5.19	-98.04
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942327	0	35	-2.0	-99.69	317.39	4.54	-95.15
CC(C)(ONS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017942328	0	31	-2.0	-129.70	293.36	4.20	-125.50
CCCC1=CC=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942329	0	38	-1.0	-50.47	317.51	6.02	-44.45
CC(C)(ONS(=O)(=O)CC1=NOC2=C1CCCC2)C(=O)[O-]	REAL300017942330	0	38	-1.0	-55.20	326.80	4.41	-50.79
CC(C)(ONS(=O)(=O)C1=CSC=C1C(F)F)C(=O)[O-]	REAL300017942331	0	29	-1.0	-50.97	275.77	3.60	-47.37
CC(C)(ONS(=O)(=O)CCC1=CC=CC(F)=C1)C(=O)[O-]	REAL300017942332	0	35	-1.0	-49.08	316.35	5.26	-43.82
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942333	0	45	-1.0	-48.69	382.55	6.56	-42.13
CC(C)(ONS(=O)(=O)C1=CC=CC2=CC=NC=C21)C(=O)[O-]	REAL300017942334	0	34	-1.0	-58.53	294.70	3.99	-54.54
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C21	REAL300017942335	0	49	-1.0	-57.20	389.93	6.07	-51.13
COC(=O)C1=CN(C)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942336	0	36	-1.0	-55.64	327.25	3.78	-51.86
CC(C)(ONS(=O)(=O)C1=CC=C2NC(=O)CC(C)(C)C2=C1)C(=O)[O-]	REAL300017942337	0	43	-1.0	-50.29	360.03	3.74	-46.55
CC(C)(ONS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1)C(=O)[O-]	REAL300017942338	0	44	-1.0	-71.39	375.16	6.31	-65.08
CCC(=O)N1CCC2=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C21	REAL300017942339	0	43	-1.0	-70.56	365.30	5.60	-64.96
CSC1=CC=C(OC2=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C2)C=C1	REAL300017942340	0	44	-1.0	-49.75	393.37	7.52	-42.23
CC(C)(ONS(=O)(=O)C1=CN(C2CCC2)N=C1)C(=O)[O-]	REAL300017942341	0	36	-1.0	-53.44	314.37	3.35	-50.09
CC(C)(ONS(=O)(=O)C1=CC=NN1C1CCC1)C(=O)[O-]	REAL300017942342	0	36	-1.0	-47.75	310.95	3.47	-44.28
CC(C)(ONS(=O)(=O)C1=CC=NN1CC1CCC1)C(=O)[O-]	REAL300017942343	0	39	-1.0	-48.33	326.82	4.41	-43.92
CC(C)(ONS(=O)(=O)C1=CC(C(=O)[O-])=CC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017942344	0	33	-3.0	-183.37	321.35	4.78	-178.59
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942345	0	35	-2.0	-123.72	318.13	3.61	-120.11
CC(C)(ONS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-])C(=O)[O-]	REAL300017942346	0	31	-3.0	-186.57	295.36	3.56	-183.01
CC(C)(ONS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O)C(=O)[O-]	REAL300017942346	1	32	-2.0	-94.58	295.86	2.81	-91.77
CC(C)(ONS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1)C(=O)[O-]	REAL300017942347	0	30	-2.0	-99.53	289.16	2.35	-97.18
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942348	0	34	-2.0	-95.49	303.46	4.86	-90.63
CC(C)(ONS(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017942349	0	28	-2.0	-94.31	289.32	3.14	-91.17
CC(C)(O[N-]S(=O)(=O)C1=C(Cl)OC(C(=O)[O-])=C1)C(=O)[O-]	REAL300017942349	1	27	-3.0	-171.68	292.49	3.54	-168.14
CC(C)(ONS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1)C(=O)[O-]	REAL300017942350	0	35	-1.0	-50.89	331.32	4.58	-46.31
CC(C)(O[N-]S(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1)C(=O)[O-]	REAL300017942350	1	34	-2.0	-117.60	330.73	4.90	-112.70
CC(C)(ONS(=O)(=O)C1=CC=C2NC(=O)COC2=C1)C(=O)[O-]	REAL300017942351	0	35	-1.0	-52.71	315.20	0.89	-51.82
CC(C)(O[N-]S(=O)(=O)C1=C(Br)C=CO1)C(=O)[O-]	REAL300017942352	0	25	-2.0	-116.01	265.65	2.68	-113.33
CC(C)(ONS(=O)(=O)C1=CN=C2CCCCN21)C(=O)[O-]	REAL300017942353	0	36	-1.0	-54.06	307.04	3.66	-50.40
COC1=C(F)C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1F	REAL300017942354	0	33	-1.0	-47.16	310.36	3.21	-43.95
COC1=CC(F)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1F	REAL300017942355	0	33	-1.0	-49.45	302.42	3.06	-46.39
COC1=CC(F)=C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])C=C1F	REAL300017942355	1	32	-2.0	-116.48	305.09	3.43	-113.05
CCCCCOC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C(C)C	REAL300017942356	0	54	-1.0	-48.62	438.93	8.27	-40.35
COC1=CC(C(C)C)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C	REAL300017942357	0	45	-1.0	-51.41	366.62	5.56	-45.85
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942358	0	39	-1.0	-51.75	339.02	5.04	-46.71
CCOCCOC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C(C)C	REAL300017942359	0	52	-1.0	-50.32	429.91	6.13	-44.19
CC1CC2=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C2O1	REAL300017942360	0	37	-1.0	-53.30	321.62	4.24	-49.06
CC(C)(C)C1=NC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])S1	REAL300017942361	0	37	-1.0	-48.63	333.15	3.32	-45.31
CC(C)(C)C1=NC=C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])S1	REAL300017942361	1	36	-2.0	-115.50	332.56	3.66	-111.84
CC(C)(ONS(=O)(=O)C1=CC=C(C2(C#N)CC2)C=C1)C(=O)[O-]	REAL300017942362	0	37	-1.0	-51.17	332.70	5.87	-45.30
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-]OC(C)(C)C(=O)[O-]	REAL300017942363	0	32	-2.0	-121.80	303.86	4.60	-117.20
COC1=C(F)C=CC(F)=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942363	1	33	-1.0	-50.69	302.51	4.28	-46.41
CC1=C(Br)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C(C)S1	REAL300017942364	0	32	-1.0	-49.85	309.92	5.08	-44.77
CC1=CC(Cl)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(Br)=C1	REAL300017942365	0	32	-1.0	-49.40	313.09	5.77	-43.63
CC1=CC(Cl)=C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])C(Br)=C1	REAL300017942365	1	31	-2.0	-118.87	312.50	6.11	-112.76
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C21	REAL300017942366	0	46	-1.0	-59.52	374.48	5.77	-53.75
CC(C)(ONS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2)C(=O)[O-]	REAL300017942367	0	35	-1.0	-51.77	318.15	4.30	-47.47
CC(C)(O[N-]S(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2)C(=O)[O-]	REAL300017942367	1	34	-2.0	-125.14	317.56	4.64	-120.50
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C21	REAL300017942368	0	43	-1.0	-53.41	361.63	5.14	-48.27
CN1N=C(Br)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942369	0	29	-1.0	-48.36	286.43	1.79	-46.57
CC(C)(ONS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017942370	0	31	-1.0	-46.80	298.37	2.82	-43.98
CC1=NN2C=CC=NC2=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942371	0	34	-1.0	-60.14	305.17	3.28	-56.86
CC1=NN2C=CC=NC2=C1S(=O)(=O)[N-]OC(C)(C)C(=O)[O-]	REAL300017942371	1	33	-2.0	-133.70	305.63	3.59	-130.11
CC(C)(ONS(=O)(=O)C1=CNC2=CC(Br)=CC=C21)C(=O)[O-]	REAL300017942372	0	33	-1.0	-55.10	317.62	4.21	-50.89
CC(C)(ONS(=O)(=O)C1=CC2=NON=C2C=C1)C(=O)[O-]	REAL300017942373	0	30	-1.0	-49.44	279.36	2.45	-46.99
CC(C)(ONS(=O)(=O)C1=CC2=CC=CC=C2S1)C(=O)[O-]	REAL300017942374	0	32	-1.0	-53.40	303.33	5.09	-48.31
CC(C)(ONS(=O)(=O)C1=CNC2=C(Br)C=CC=C12)C(=O)[O-]	REAL300017942375	0	33	-1.0	-52.06	317.54	4.20	-47.86
CC(C)(ONS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12)C(=O)[O-]	REAL300017942376	0	32	-1.0	-61.39	309.38	3.36	-58.03
CC(C)(O[N-]S(=O)(=O)C1=CN=C2NC=C(Cl)C=C12)C(=O)[O-]	REAL300017942376	1	31	-2.0	-133.99	308.79	3.70	-130.29
CN1N=C(C2CC2)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942377	0	36	-1.0	-48.46	314.39	3.36	-45.10
CC1=CC(C)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(C)=C1F	REAL300017942378	0	38	-1.0	-50.52	316.49	5.94	-44.58
COC1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1OC	REAL300017942379	0	37	-1.0	-51.87	321.79	3.49	-48.38
CC(C)(ONS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1)C(=O)[O-]	REAL300017942380	0	38	-1.0	-64.82	332.80	0.88	-63.94
CC(C)(ONS(=O)(=O)C1=CC=C(Br)C(C#N)=C1)C(=O)[O-]	REAL300017942381	0	30	-1.0	-45.38	304.99	4.56	-40.82
COC1=CC=C(F)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1OC	REAL300017942382	0	37	-1.0	-54.08	325.51	3.94	-50.14
COC1=CC=C(F)C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])=C1OC	REAL300017942382	1	36	-2.0	-127.46	326.86	4.25	-123.21
COC(=O)C1=C(Br)OC(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])=C1	REAL300017942383	0	31	-2.0	-108.34	322.52	3.38	-104.96
CC(C)(ONS(=O)(=O)C1=CC=C(I)S1)C(=O)[O-]	REAL300017942384	0	26	-1.0	-48.34	284.62	3.85	-44.49
CC(C)(O[N-]S(=O)(=O)C1=CC=C(I)S1)C(=O)[O-]	REAL300017942384	1	25	-2.0	-112.37	284.05	4.19	-108.18
CN1C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(C2CCCC2)=N1	REAL300017942385	0	42	-1.0	-51.40	353.25	4.54	-46.86
CC(C)(ONS(=O)(=O)C1=C(C#N)SC2=CC=CC=C21)C(=O)[O-]	REAL300017942386	0	33	-1.0	-55.95	315.34	5.60	-50.35
CC(C)(ONS(=O)(=O)C1=CC=C(OC(F)(F)F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017942387	0	35	-2.0	-118.18	336.71	4.77	-113.41
CN1C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(C2CC2)=N1	REAL300017942388	0	36	-1.0	-51.93	321.61	3.55	-48.38
CC(C)(ONC(=O)CC1=C(Cl)C=CC=C1Cl)C(=O)[O-]	REAL300017942389	0	31	-1.0	-55.94	297.05	8.24	-47.70
CC(C)(ONS(=O)(=O)C1=CC=C(OC(F)F)C=C1)C(=O)[O-]	REAL300017942390	0	33	-1.0	-52.98	303.73	3.24	-49.74
CC(C)(ONS(=O)(=O)C1=CNC2=CC=C(Br)C=C21)C(=O)[O-]	REAL300017942391	0	33	-1.0	-57.32	317.72	4.21	-53.11
CC(C)(ONS(=O)(=O)C1=C(F)C=CC2=C1OCO2)C(=O)[O-]	REAL300017942392	0	32	-1.0	-53.36	293.91	2.87	-50.49
CC(C)(O[N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2)C(=O)[O-]	REAL300017942392	1	31	-2.0	-126.88	293.31	3.21	-123.67
CN1N=NC2=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=CC=C21	REAL300017942393	0	34	-1.0	-67.34	307.28	2.16	-65.18
CC(C)(ONS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-])C(=O)[O-]	REAL300017942394	0	29	-2.0	-108.58	299.72	4.02	-104.56
CC1=CC(C)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1Br	REAL300017942395	0	35	-1.0	-43.83	310.00	5.44	-38.39
CC(C)(ONS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1)C(=O)[O-]	REAL300017942396	0	35	-1.0	-46.72	332.69	4.80	-41.92
CC(C)(ONS(=O)(=O)C1=C2C=COC2=C(F)C=C1)C(=O)[O-]	REAL300017942397	0	32	-1.0	-47.76	293.69	3.95	-43.81
CN1C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(C2CCC2)=N1	REAL300017942398	0	39	-1.0	-51.54	336.76	4.04	-47.50
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942399	0	47	-1.0	-51.52	376.67	7.51	-44.01
CC(C)(ONS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1)C(=O)[O-]	REAL300017942400	0	35	-1.0	-46.17	335.68	5.54	-40.63
CC(C)(ONS(=O)(=O)C1=CN(CC2CCC2)N=C1)C(=O)[O-]	REAL300017942401	0	39	-1.0	-49.18	338.47	4.31	-44.87
CC(C)(ONS(=O)(=O)C1=C(C2CC2)C=CS1)C(=O)[O-]	REAL300017942402	0	33	-1.0	-50.41	300.51	4.84	-45.57
CC(C)(ONS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1)C(=O)[O-]	REAL300017942403	0	40	-1.0	-50.97	363.13	6.42	-44.55
CC(C)(ONS(=O)(=O)C1=CC=C(C(C)(C)C(N)=O)C=C1)C(=O)[O-]	REAL300017942404	0	42	-1.0	-55.07	354.27	2.06	-53.01
COC1=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017942405	0	38	-1.0	-63.77	329.91	4.88	-58.89
CCCC1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942406	0	38	-1.0	-49.23	328.87	5.87	-43.36
COC(=O)C1=NN(C)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942407	0	35	-1.0	-54.28	320.75	2.02	-52.26
CC(C)(ONS(=O)(=O)C1=CC(F)=CC=C1C#N)C(=O)[O-]	REAL300017942408	0	30	-1.0	-53.83	279.03	3.88	-49.95
CN1N=C2CCCC2=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942409	0	36	-1.0	-50.31	309.17	3.25	-47.06
CC(C)(ONS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017942410	0	33	-1.0	-47.66	320.93	5.00	-42.66
COC(=O)C1=CC2=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C2C=C1	REAL300017942411	0	41	-1.0	-53.39	365.16	6.58	-46.81
CC(C)(ONS(=O)(=O)C1=CC=CC(C(F)(F)CC(F)(F)F)=C1)C(=O)[O-]	REAL300017942412	0	38	-1.0	-49.66	353.49	6.26	-43.40
CC(C)(C)N1N=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942413	0	38	-1.0	-49.30	310.63	3.51	-45.79
CC(C)(C)N1C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=N1	REAL300017942414	0	38	-1.0	-49.15	329.00	3.38	-45.77
CC(C)(ONS(=O)(=O)C1=CNN=C1C1CCC1)C(=O)[O-]	REAL300017942415	0	36	-1.0	-50.07	313.41	2.73	-47.34
CC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CN=C1C(F)(F)F	REAL300017942416	0	34	-1.0	-45.94	315.40	3.48	-42.46
CC(C)(ONS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017942417	0	32	-1.0	-46.28	309.62	4.73	-41.55
CC(C)(ONS(=O)(=O)C1=C(C(F)(F)F)SC=C1)C(=O)[O-]	REAL300017942418	0	29	-1.0	-51.12	271.88	3.65	-47.47
CC(C)(O[N-]S(=O)(=O)C1=C(C(F)(F)F)SC=C1)C(=O)[O-]	REAL300017942418	1	28	-2.0	-117.43	282.99	4.17	-113.26
CC(C)(ONS(=O)(=O)C1=CSC(C(F)(F)F)=C1)C(=O)[O-]	REAL300017942419	0	29	-1.0	-44.59	296.23	3.76	-40.83
CC(C)(ONS(=O)(=O)N1CCC(F)(F)CC1)C(=O)[O-]	REAL300017942420	0	34	-1.0	-46.89	294.37	2.96	-43.93
CC(C)(ONS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1)C(=O)[O-]	REAL300017942421	0	32	-1.0	-48.86	316.37	5.08	-43.78
CC(C)(ONS(=O)(=O)C1=CC=CC=C1C(F)F)C(=O)[O-]	REAL300017942422	0	32	-1.0	-52.35	282.97	4.43	-47.92
CCCC(=O)C1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942423	0	40	-1.0	-52.18	349.05	5.69	-46.49
CC(C)(ONS(=O)(=O)C1=CC2=CC=CC=C2CCC1)C(=O)[O-]	REAL300017942424	0	40	-1.0	-51.43	334.11	6.71	-44.72
CC(C)(ONS(=O)(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C)C(=O)[O-]	REAL300017942425	0	39	-1.0	-50.04	344.72	5.35	-44.69
CC(C)(ONS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1)C(=O)[O-]	REAL300017942426	0	35	-1.0	-48.60	326.89	4.70	-43.90
CC(C)(ONS(=O)(=O)N1CC2=CC=CC=C2C1)C(=O)[O-]	REAL300017942427	0	35	-1.0	-49.69	306.88	4.12	-45.57
CC(C)(ONS(=O)(=O)C1=CC(C#N)=CC=C1OC(F)F)C(=O)[O-]	REAL300017942428	0	34	-1.0	-43.72	319.51	4.64	-39.08
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017942429	0	39	-1.0	-48.87	360.67	4.43	-44.44
CC(C)(ONS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1)C(=O)[O-]	REAL300017942430	0	38	-1.0	-58.94	338.62	3.63	-55.31
CC(C)(ONS(=O)(=O)C1=CSC=C1C(F)(F)F)C(=O)[O-]	REAL300017942431	0	29	-1.0	-46.90	280.80	3.71	-43.19
CC(C)(O[N-]S(=O)(=O)C1=CSC=C1C(F)(F)F)C(=O)[O-]	REAL300017942431	1	28	-2.0	-118.66	281.19	4.04	-114.62
CC(C)(ONS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017942432	0	32	-1.0	-47.45	292.55	4.86	-42.59
CC(C)(O[N-]S(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F)C(=O)[O-]	REAL300017942432	1	31	-2.0	-117.13	292.55	5.18	-111.95
COC(=O)C1=C(C)SC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942433	0	35	-1.0	-48.02	330.64	4.01	-44.01
CC(C)(ONS(=O)(=O)C1=CC=C(C2CC2)C=C1F)C(=O)[O-]	REAL300017942434	0	36	-1.0	-53.97	315.96	5.79	-48.18
CC(C)(ONS(=O)(=O)C1=CC2=C(Br)C=NC=C2S1)C(=O)[O-]	REAL300017942435	0	31	-1.0	-47.05	318.86	3.89	-43.16
CC(C)(ONS(=O)(=O)C1=CC=NN1C1CCCC1)C(=O)[O-]	REAL300017942436	0	39	-1.0	-47.63	328.47	4.18	-43.45
CCC(C)N1N=CC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942437	0	38	-1.0	-48.49	324.43	3.57	-44.92
CNC(=O)NC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017942438	0	38	-1.0	-53.46	335.68	1.18	-52.28
CC(C)(ONS(=O)(=O)C1=CC(S(C)(=O)=O)=CS1)C(=O)[O-]	REAL300017942439	0	32	-1.0	-56.39	318.41	0.16	-56.23
CC(C)(O[N-]S(=O)(=O)C1=CC(S(C)(=O)=O)=CS1)C(=O)[O-]	REAL300017942439	1	31	-2.0	-124.85	317.82	0.49	-124.36
CN(C1CCCCCC1)S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942440	0	43	-1.0	-47.00	335.08	4.67	-42.33
COC1=CC(F)=C(F)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942441	0	33	-1.0	-43.91	301.74	4.09	-39.82
COC1=CC(F)=C(F)C=C1S(=O)(=O)[N-]OC(C)(C)C(=O)[O-]	REAL300017942441	1	32	-2.0	-115.18	304.83	3.92	-111.26
CN1C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(C2CCOCC2)=N1	REAL300017942442	0	43	-1.0	-51.61	362.97	2.79	-48.82
CC(C)(ONS(=O)(=O)C1=CC=CC(C(C)(F)F)=C1)C(=O)[O-]	REAL300017942443	0	35	-1.0	-48.57	317.69	5.19	-43.38
CC(C)(ONS(=O)(=O)C1=CC=CC(OC(F)F)=C1)C(=O)[O-]	REAL300017942444	0	33	-1.0	-50.33	303.72	3.24	-47.09
CC(C)(ONS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300017942445	0	44	-1.0	-48.05	359.95	6.34	-41.71
CC1=CC(C)=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C2=NC=CC=C12	REAL300017942446	0	40	-1.0	-61.02	335.91	5.98	-55.04
CC(C)(ONS(=O)(=O)N1CCC(C(F)(F)F)CC1)C(=O)[O-]	REAL300017942447	0	37	-1.0	-47.26	319.96	3.79	-43.47
CCOCC1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942448	0	39	-1.0	-50.09	341.39	4.35	-45.74
CC(C)(ONS(=O)(=O)C1=CC2=C(Br)C=CC=C2S1)C(=O)[O-]	REAL300017942449	0	32	-1.0	-50.49	323.76	5.67	-44.82
CC(C)(ONS(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017942450	0	31	-2.0	-130.01	297.88	4.24	-125.77
CC(C)(O[N-]S(=O)(=O)C1=CC=C(F)C(C(=O)[O-])=C1F)C(=O)[O-]	REAL300017942450	1	30	-3.0	-188.86	300.51	4.61	-184.25
CC(C)(ONS(=O)(=O)C1=CC(F)=C(F)C(C(=O)[O-])=C1)C(=O)[O-]	REAL300017942451	0	31	-2.0	-113.08	303.75	4.31	-108.77
CN1N=C(C2=CC=CC=C2)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942452	0	39	-1.0	-51.63	343.14	4.92	-46.71
CC(C)(ONS(=O)(=O)C1=CN(C2CCCCC2)N=C1)C(=O)[O-]	REAL300017942453	0	42	-1.0	-52.62	350.86	4.62	-48.00
CC(C)(ONS(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300017942454	0	40	-1.0	-49.95	353.17	6.50	-43.45
CC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC(C)=C1Br	REAL300017942455	0	35	-1.0	-48.12	322.17	5.41	-42.71
CCN1N=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1Cl	REAL300017942456	0	32	-1.0	-46.08	302.44	2.54	-43.54
CCN1N=CC(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])=C1Cl	REAL300017942456	1	31	-2.0	-113.43	305.58	2.93	-110.50
CC(C)(ONS(=O)(=O)C=CC1=CC=CC=C1Br)C(=O)[O-]	REAL300017942457	0	33	-1.0	-49.31	314.64	5.36	-43.95
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C2	REAL300017942458	0	35	-1.0	-49.71	349.57	4.89	-44.82
COC(=O)C1=CC2=C(S1)SC(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])=C2	REAL300017942458	1	34	-2.0	-113.67	348.98	5.22	-108.45
CC(C)(O[N-]S(=O)(=O)C1=C(F)C=C(Br)C=C1F)C(=O)[O-]	REAL300017942459	0	28	-2.0	-117.60	293.69	4.91	-112.69
CC(C)(ONS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C(=O)[O-]	REAL300017942460	0	31	-1.0	-55.84	302.31	2.90	-52.94
CC(C)(O[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)N=C1F)C(=O)[O-]	REAL300017942460	1	30	-2.0	-111.49	304.89	3.28	-108.21
CC(C)(ONS(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21)C(=O)[O-]	REAL300017942461	0	34	-1.0	-55.22	320.93	4.85	-50.37
CC(C)(O[N-]S(=O)(=O)C1=C(F)C=CC2=CN=C(Cl)C=C21)C(=O)[O-]	REAL300017942461	1	33	-2.0	-131.54	320.34	5.18	-126.36
CC(C)(ONS(=O)(=O)C1=CC=CC2=CN=C(Cl)C=C21)C(=O)[O-]	REAL300017942462	0	34	-1.0	-56.36	307.04	4.34	-52.02
CC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C2=CC=CC=C12	REAL300017942463	0	38	-1.0	-52.28	317.25	6.37	-45.91
COC1=CC=C(Br)C(F)=C1S(=O)(=O)[N-]OC(C)(C)C(=O)[O-]	REAL300017942464	0	32	-2.0	-126.93	315.71	5.02	-121.91
COC1=CC=C(Br)C(F)=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942464	1	33	-1.0	-56.59	316.31	4.68	-51.91
CC(C)(ONS(=O)(=O)C1=CC=C(OCCF)C=C1)C(=O)[O-]	REAL300017942465	0	36	-1.0	-53.50	322.42	4.03	-49.47
CN1C(=O)C(C)(C)C2=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C21	REAL300017942466	0	43	-1.0	-51.41	369.06	5.18	-46.23
CC(C)(O[N-]S(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C(=O)[O-]	REAL300017942467	0	28	-2.0	-113.11	291.40	4.61	-108.50
CC(C)(ONS(=O)(=O)C1=CC=C(F)C(Cl)=C1F)C(=O)[O-]	REAL300017942467	1	29	-1.0	-53.58	288.82	4.23	-49.35
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])O1	REAL300017942468	0	35	-1.0	-60.86	328.10	-0.04	-60.90
CC1=C(S(C)(=O)=O)C=C(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])O1	REAL300017942468	1	34	-2.0	-128.15	327.54	0.29	-127.86
CN1C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300017942469	0	39	-1.0	-49.00	333.48	4.78	-44.22
CC(C)(ONS(=O)(=O)C1=CC=C(NC(=O)C(F)(F)F)C=N1)C(=O)[O-]	REAL300017942470	0	35	-1.0	-53.47	335.91	1.07	-52.40
CC(C)(ONS(=O)(=O)C=CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300017942471	0	33	-1.0	-50.47	302.79	4.92	-45.55
CC(C)(ONS(=O)(=O)C=CC1=CC=CC(Br)=C1)C(=O)[O-]	REAL300017942472	0	33	-1.0	-48.79	317.67	5.46	-43.33
CC(C)(ONS(=O)(=O)C=CC1=CC=C(Br)C=C1)C(=O)[O-]	REAL300017942473	0	33	-1.0	-49.92	317.67	5.47	-44.45
CC(C)(ONS(=O)(=O)C1=CC=C(C2CC2)S1)C(=O)[O-]	REAL300017942474	0	33	-1.0	-51.07	308.30	4.98	-46.09
COC(=O)C1CCCCN1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942475	0	40	-1.0	-55.70	325.30	4.43	-51.27
CC(C)(ONS(=O)(=O)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C)C(=O)[O-]	REAL300017942476	0	51	-1.0	-51.49	394.06	7.83	-43.66
CC(C)(ONS(=O)(=O)C1=CC=C(C#N)C([N+](=O)[O-])=C1)C(=O)[O-]	REAL300017942477	0	32	-1.0	-57.10	309.93	4.47	-52.63
COC1=CC=C(C=C(C)S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017942478	0	40	-1.0	-50.41	340.66	4.69	-45.72
COC(=O)C=CC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017942479	0	39	-1.0	-51.32	351.14	5.56	-45.76
CCOC(=O)C1=N[N-]C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942480	0	34	-2.0	-103.02	321.31	1.32	-101.70
CCOC(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=NN1	REAL300017942480	1	35	-1.0	-50.84	324.84	1.46	-49.38
CCOC(=O)C1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=N[N-]1	REAL300017942480	1	34	-2.0	-102.93	321.42	1.32	-101.61
COC1=CSC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1OC	REAL300017942481	0	34	-1.0	-50.79	317.44	1.67	-49.12
COC1=CSC(S(=O)(=O)[N-]OC(C)(C)C(=O)[O-])=C1OC	REAL300017942481	1	33	-2.0	-120.54	316.89	2.00	-118.54
CC(C)(ONS(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C(=O)[O-]	REAL300017942482	0	41	-1.0	-49.04	324.49	4.15	-44.89
CN(CCC1=CC=CC=C1)S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942483	0	40	-1.0	-48.03	344.71	5.58	-42.45
CC(C)(ONC(=O)N(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)[O-]	REAL300017942484	0	40	-1.0	-56.83	338.99	11.26	-45.57
CC(C)(ONC(=O)N1CCC(CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300017942485	0	46	-1.0	-57.38	360.08	10.72	-46.66
CC(C)(C)OC(=O)N1CCN(C(=O)NOC(C)(C)C(=O)[O-])CC1	REAL300017942486	0	47	-1.0	-57.20	364.68	7.28	-49.92
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)NOC(C)(C)C(=O)[O-]	REAL300017942487	0	48	-1.0	-58.06	378.67	7.84	-50.22
COC1=C(Br)C=CC(F)=C1S(=O)(=O)[N-]OC(C)(C)C(=O)[O-]	REAL300017942488	0	32	-2.0	-120.92	318.01	5.18	-115.74
COC1=C(Br)C=CC(F)=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942488	1	33	-1.0	-50.43	314.83	4.81	-45.62
CC(C)(ONS(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F)C(=O)[O-]	REAL300017942489	0	33	-1.0	-49.83	312.62	4.24	-45.59
CC(C)(ONS(=O)(=O)C1=CC=C(F)C(OC(F)F)=C1)C(=O)[O-]	REAL300017942490	0	33	-1.0	-54.33	309.97	3.31	-51.02
CN1N=C2C=CC=CC2=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942491	0	35	-1.0	-52.08	308.90	3.61	-48.47
CN1C=CC2=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C21	REAL300017942492	0	36	-1.0	-55.57	318.19	5.43	-50.14
CC(C)(ONS(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F)C(=O)[O-]	REAL300017942493	0	32	-1.0	-47.59	292.62	4.85	-42.74
CC(C)(O[N-]S(=O)(=O)C1=CC=CC(F)=C1C(F)(F)F)C(=O)[O-]	REAL300017942493	1	31	-2.0	-120.15	292.93	5.18	-114.97
CC(C)(ONS(=O)(=O)C1=CC(Cl)=C2OCCCOC2=C1)C(=O)[O-]	REAL300017942494	0	38	-1.0	-49.49	343.35	4.14	-45.35
CC(C)(O[N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1)C(=O)[O-]	REAL300017942495	0	25	-2.0	-107.27	288.95	4.10	-103.17
CC(C)(ONS(=O)(=O)C1=CC(Cl)=C(Cl)S1)C(=O)[O-]	REAL300017942495	1	26	-1.0	-44.99	289.55	3.76	-41.23
CC1=NN(C2=CC=CC=C2)C(C)=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942496	0	42	-1.0	-54.47	355.51	6.08	-48.39
CC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC2=C1N(C)C(=O)C2(C)C	REAL300017942497	0	46	-1.0	-51.38	382.89	5.57	-45.81
CC(C)(ONS(=O)(=O)C1=C(Cl)N=C2C=C(Cl)C=CN21)C(=O)[O-]	REAL300017942498	0	32	-1.0	-53.05	320.73	5.08	-47.97
CC(C)(ONS(=O)(=O)C1=CC=C(C(=O)C(F)F)C=C1)C(=O)[O-]	REAL300017942499	0	34	-1.0	-48.91	317.11	4.33	-44.58
COC(=O)[C@@H]1CCCN1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942500	0	37	-1.0	-52.63	315.83	2.77	-49.86
CC(C)(O[N-]S(=O)(=O)C1=C(I)C=CS1)C(=O)[O-]	REAL300017942501	0	25	-2.0	-115.79	282.38	4.01	-111.78
CC(C)(ONS(=O)(=O)C1=C(I)C=CS1)C(=O)[O-]	REAL300017942501	1	26	-1.0	-46.86	282.98	3.67	-43.19
CC(C)(ONS(=O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017942502	0	40	-1.0	-49.33	353.16	6.49	-42.84
CC(C)(ONS(=O)(=O)C1=CC=CC=C1C(C)(F)F)C(=O)[O-]	REAL300017942503	0	35	-1.0	-53.51	298.07	5.21	-48.30
CC(C)(ONS(=O)(=O)C1=CC=C2NC(=O)C(F)(F)C2=C1)C(=O)[O-]	REAL300017942504	0	34	-1.0	-56.59	319.36	2.25	-54.34
CC(C)(ONS(=O)(=O)C1=CC=C(Cl)C2=NSN=C21)C(=O)[O-]	REAL300017942505	0	30	-1.0	-52.30	303.98	2.59	-49.71
CC1=CC(Cl)=NC=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942506	0	31	-1.0	-42.26	282.90	2.87	-39.39
C=C(C)COC1=CC=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942507	0	40	-1.0	-49.52	348.11	5.29	-44.23
CCN1C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(C2CC2)=N1	REAL300017942508	0	39	-1.0	-52.01	343.15	4.40	-47.61
CC1=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C2=NSN=C2C=C1	REAL300017942509	0	33	-1.0	-59.25	302.49	3.01	-56.24
CC(C)(ONS(=O)(=O)C1=CC2=CC=C(Cl)C=C2C=C1)C(=O)[O-]	REAL300017942510	0	35	-1.0	-50.04	327.12	6.45	-43.59
CC(=O)OC1CCN(S(=O)(=O)NOC(C)(C)C(=O)[O-])C1	REAL300017942511	0	37	-1.0	-50.70	324.26	2.85	-47.85
CC(C)(ONS(=O)(=O)C1=CC(Cl)=CC(C2=CC=CC=C2)=C1)C(=O)[O-]	REAL300017942512	0	39	-1.0	-49.91	355.40	7.59	-42.32
CCC1=CC(S(=O)(=O)NOC(C)(C)C(=O)[O-])=CC=C1Br	REAL300017942513	0	35	-1.0	-48.05	323.51	5.53	-42.52
CC1=NN(C2CCCC2)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942514	0	42	-1.0	-49.16	351.24	4.86	-44.30
COCCC1=CC=C(OC)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942515	0	43	-1.0	-49.30	365.59	4.47	-44.83
CC(C)(ONS(=O)(=O)C1=CC2=CC=CC=C2C=C1Cl)C(=O)[O-]	REAL300017942516	0	35	-1.0	-51.61	316.42	6.36	-45.25
CN1N=C2CCOCC2=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942517	0	37	-1.0	-51.50	315.74	1.47	-50.03
CC(C)(ONS(=O)(=O)C1=CC(Br)=C2OCCOC2=C1)C(=O)[O-]	REAL300017942518	0	35	-1.0	-51.33	329.32	3.49	-47.84
CC(=O)OCC1CCN(S(=O)(=O)NOC(C)(C)C(=O)[O-])CC1	REAL300017942519	0	43	-1.0	-51.24	359.66	4.46	-46.78
COC(=O)[C@@H]1C[C@@H](OC(C)=O)CN1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942520	0	43	-1.0	-54.87	373.01	4.35	-50.52
CC(C)(ONS(=O)(=O)N1CCN(CC(F)F)CC1)C(=O)[O-]	REAL300017942521	0	39	-1.0	-48.02	328.47	1.53	-46.49
COC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(C)=N1	REAL300017942522	0	35	-1.0	-49.51	307.46	1.08	-48.43
COC1=NC=C(C)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942523	0	35	-1.0	-51.18	308.24	2.00	-49.18
CC(C)(ONS(=O)(=O)C1=CC=C(OC2CCOCC2)C=C1)C(=O)[O-]	REAL300017942524	0	44	-1.0	-49.15	366.36	4.04	-45.11
COC1=NC=C(Cl)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942525	0	32	-1.0	-46.77	303.56	1.85	-44.92
COC1=NC=C(Cl)C=C1S(=O)(=O)[N-]OC(C)(C)C(=O)[O-]	REAL300017942525	1	31	-2.0	-116.82	306.59	1.69	-115.13
COC1=NC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C	REAL300017942526	0	35	-1.0	-48.29	311.79	1.08	-47.21
CC(C)CN1C=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=N1	REAL300017942527	0	38	-1.0	-53.49	327.44	3.81	-49.68
CC1=NN(C(C)C)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942528	0	38	-1.0	-51.18	323.47	3.22	-47.96
CC(C)(ONS(=O)(=O)C1=CSC(C(F)(F)F)=N1)C(=O)[O-]	REAL300017942529	0	28	-1.0	-45.01	291.81	1.65	-43.36
CC(C)(O[N-]S(=O)(=O)C1=CSC(C(F)(F)F)=N1)C(=O)[O-]	REAL300017942529	1	27	-2.0	-114.91	291.23	1.98	-112.93
CC(C)(ONS(=O)(=O)C=CC1=CC=C(Cl)C=C1Cl)C(=O)[O-]	REAL300017942530	0	33	-1.0	-47.04	327.34	5.79	-41.25
COC(=O)C1=NC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1C	REAL300017942531	0	37	-1.0	-48.25	331.26	3.03	-45.22
CC(C)(ONS(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017942532	0	32	-1.0	-51.72	302.56	5.35	-46.37
CC(C)(O[N-]S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-])C(=O)[O-]	REAL300017942532	1	31	-2.0	-124.68	303.17	5.64	-119.04
CC(C)(ONS(=O)(=O)C1=CC=NN1CC1CC1)C(=O)[O-]	REAL300017942533	0	36	-1.0	-47.42	316.18	3.70	-43.72
CC(C)(ONS(=O)(=O)C1=CC=NN1C1=CC=CC=C1)C(=O)[O-]	REAL300017942534	0	36	-1.0	-52.39	313.90	4.68	-47.71
CC1=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=NN1C(C)C	REAL300017942535	0	38	-1.0	-45.30	322.76	3.29	-42.01
CC(C)(ONS(=O)(=O)C1=CC=CC(C2CC2(F)F)=C1)C(=O)[O-]	REAL300017942536	0	36	-1.0	-49.58	324.33	5.85	-43.73
CC(C)(ONS(=O)(=O)C1=CN=CC(C(F)F)=C1)C(=O)[O-]	REAL300017942537	0	31	-1.0	-50.50	291.81	2.69	-47.81
CC1=CC=CC=C1OC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C1	REAL300017942538	0	43	-1.0	-50.32	373.28	7.23	-43.09
CC(C)(ONS(=O)(=O)C1=CC=C(C2CC2(F)F)C=C1)C(=O)[O-]	REAL300017942539	0	36	-1.0	-50.87	326.00	5.90	-44.97
CC(C)(ONS(=O)(=O)C1=CNC2=CC(Cl)=CC=C21)C(=O)[O-]	REAL300017942540	0	33	-1.0	-55.01	313.07	4.10	-50.91
CC(C)(ONC(=O)N1CC=C(Br)CC1)C(=O)[O-]	REAL300017942541	0	31	-1.0	-55.20	275.24	7.07	-48.13
CC(C)(ONS(=O)(=O)C1=CC(C(F)F)=CC=C1F)C(=O)[O-]	REAL300017942542	0	32	-1.0	-52.63	298.91	4.55	-48.08
CC(C)(ONS(=O)(=O)C1=CC=C2CC(C(=O)[O-])CC2=C1)C(=O)[O-]	REAL300017942543	0	38	-2.0	-106.70	338.38	6.11	-100.59
CC(C)(ONS(=O)(=O)C1=CC=CC=C1C1CC1(F)F)C(=O)[O-]	REAL300017942544	0	36	-1.0	-52.03	319.25	5.86	-46.17
CC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(Cl)=C1Cl	REAL300017942545	0	32	-1.0	-51.28	304.89	5.13	-46.15
CC(C)(ONS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1F)C(=O)[O-]	REAL300017942546	0	33	-1.0	-49.56	312.71	3.48	-46.08
CC(C)(O[N-]S(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017942547	0	35	-2.0	-117.97	331.83	5.05	-112.92
CC(C)(ONS(=O)(=O)C1=C(F)N(C2=CC=CC=C2)N=C1)C(=O)[O-]	REAL300017942547	1	36	-1.0	-53.47	331.87	4.71	-48.76
COC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C(C(F)F)=C1	REAL300017942548	0	36	-1.0	-51.92	310.83	3.99	-47.93
COC1=NC=C(C(F)(F)F)C=C1S(=O)(=O)NOC(C)(C)C(=O)[O-]	REAL300017942549	0	35	-1.0	-45.87	325.93	2.35	-43.52
CC1=CC=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C2=NC=CC=C12	REAL300017942550	0	37	-1.0	-56.41	318.48	5.19	-51.22
CC(C)(ONC(=O)N1CC(OCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300017942551	0	41	-1.0	-57.79	347.70	7.82	-49.97
CC(C)(C)OC(=O)NC1CN(C(=O)NOC(C)(C)C(=O)[O-])C1	REAL300017942552	0	44	-1.0	-59.23	358.38	4.68	-54.55
CC(=O)OCC1CCN(C(=O)NOC(C)(C)C(=O)[O-])CC1	REAL300017942553	0	42	-1.0	-60.84	339.06	8.09	-52.75
CCC1=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017942554	0	34	-2.0	-111.44	317.28	4.06	-107.38
CC1=CC=C(OC(C)C)C(S(=O)(=O)NOC(C)(C)C(=O)[O-])=C1	REAL300017942555	0	42	-1.0	-52.16	353.91	5.66	-46.50
CC1=C(S(=O)(=O)NOC(C)(C)C(=O)[O-])C=C(Cl)S1	REAL300017942556	0	29	-1.0	-41.61	282.40	3.95	-37.66
CC(C)(ONS(=O)(=O)C1=CNC2=CC(C(F)(F)F)=CC=C21)C(=O)[O-]	REAL300017942557	0	36	-1.0	-55.29	335.30	4.60	-50.69
CC(C)(ONS(=O)(=O)C1=C2CCCCN2N=C1)C(=O)[O-]	REAL300017942558	0	36	-1.0	-45.87	303.01	2.86	-43.01
CCN1C=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1C(=O)[O-]	REAL300017942559	0	46	-1.0	-54.22	367.32	2.83	-51.39
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1CCCCC(O)C1	REAL300017942560	0	51	-1.0	-56.49	393.47	4.70	-51.79
O=C([O-])C1=CC2=C(CCCC2)C(S(=O)(=O)NCC2CCCCC(O)C2)=C1	REAL300017942561	0	52	-1.0	-58.18	395.14	5.28	-52.90
O=C([O-])C1=CC2=C(CCC2)C(S(=O)(=O)NCC2CCCCC(O)C2)=C1	REAL300017942562	0	49	-1.0	-59.41	382.72	4.37	-55.04
O=C([O-])C1=CC=C(Cl)C(S(=O)(=O)NCC2CCCCC(O)C2)=C1	REAL300017942563	0	42	-1.0	-49.56	341.10	2.65	-46.91
O=C([O-])C1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=CC=C1Cl	REAL300017942564	0	42	-1.0	-51.90	351.79	3.00	-48.90
O=C([O-])C1=CC=CC(S(=O)(=O)NCC2CCCCC(O)C2)=C1	REAL300017942565	0	42	-1.0	-53.94	339.31	2.61	-51.33
CC1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1C(=O)[O-]	REAL300017942566	0	45	-1.0	-53.45	355.34	3.14	-50.31
O=C([O-])C1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1	REAL300017942567	0	42	-1.0	-50.38	338.93	2.53	-47.85
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC2CCCCC(O)C2)=C1C	REAL300017942568	0	48	-1.0	-58.21	371.69	4.04	-54.17
O=C([O-])CC1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)S1	REAL300017942569	0	42	-1.0	-49.08	354.08	2.54	-46.54
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1CCCCC(O)C1	REAL300017942570	0	45	-1.0	-57.10	354.15	3.49	-53.61
O=C([O-])C1=CSC(S(=O)(=O)NCC2CCCCC(O)C2)=C1	REAL300017942571	0	39	-1.0	-50.66	332.69	1.62	-49.04
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1CCCCC(O)C1	REAL300017942572	0	48	-1.0	-56.70	371.23	4.37	-52.33
CN1C=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1C(=O)[O-]	REAL300017942573	0	43	-1.0	-53.50	345.94	1.95	-51.55
CC1=C(C(=O)[O-])SC(S(=O)(=O)NCC2CCCCC(O)C2)=C1	REAL300017942574	0	42	-1.0	-49.29	348.41	2.29	-47.00
CC1=C(C(=O)[O-])C(S(=O)(=O)NCC2CCCCC(O)C2)=C(C)O1	REAL300017942575	0	45	-1.0	-56.83	353.91	2.96	-53.87
O=C([O-])C1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=C(Cl)C=C1F	REAL300017942576	0	42	-1.0	-50.00	345.65	2.66	-47.34
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NCC1CCCCC(O)C1	REAL300017942577	0	45	-1.0	-50.29	348.71	3.35	-46.94
CCC1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1C(=O)[O-]	REAL300017942578	0	48	-1.0	-53.65	373.63	3.80	-49.85
CC1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=CC=C1C(=O)[O-]	REAL300017942579	0	45	-1.0	-49.30	354.43	3.11	-46.19
O=C([O-])C1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1C(F)(F)F	REAL300017942580	0	45	-1.0	-48.72	368.53	3.38	-45.34
CC1=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C(C(=O)[O-])S1	REAL300017942581	0	42	-1.0	-55.77	348.49	2.54	-53.23
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NCC1CCCCC(O)C1	REAL300017942582	0	45	-1.0	-51.00	359.07	3.55	-47.45
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1	REAL300017942583	0	49	-1.0	-47.35	395.41	1.11	-46.24
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NCC1CCCCC(O)C1	REAL300017942584	0	50	-1.0	-55.79	391.36	3.71	-52.08
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NCC1CCCCC(O)C1	REAL300017942585	0	49	-1.0	-52.40	382.20	3.19	-49.21
COC1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1CC(=O)[O-]	REAL300017942586	0	49	-1.0	-54.02	389.78	2.74	-51.28
CC1=CC(C)=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1C(=O)[O-]	REAL300017942587	0	48	-1.0	-56.71	370.12	4.05	-52.66
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NCC1CCCCC(O)C1	REAL300017942588	0	46	-1.0	-58.67	363.74	1.44	-57.23
COC1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=CC(C(=O)[O-])=C1OC	REAL300017942589	0	50	-1.0	-55.91	397.64	2.42	-53.49
CCOC1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1C(=O)[O-]	REAL300017942590	0	49	-1.0	-60.44	388.42	3.58	-56.86
O=C([O-])C1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=CS1	REAL300017942591	0	39	-1.0	-52.65	330.94	1.63	-51.02
CC1=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C(C(=O)[O-])O1	REAL300017942592	0	42	-1.0	-54.55	344.05	1.71	-52.84
O=C([O-])C1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=CC2=C1OCCO2	REAL300017942593	0	48	-1.0	-58.04	381.48	2.38	-55.66
O=C([O-])COC1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1Cl	REAL300017942594	0	46	-1.0	-50.01	385.52	3.39	-46.62
CC1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=CC=C1OCC(=O)[O-]	REAL300017942595	0	49	-1.0	-50.03	390.46	3.60	-46.43
CC1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=CC=C1OCCCC(=O)[O-]	REAL300017942596	0	55	-1.0	-50.98	432.91	4.53	-46.45
O=C([O-])C1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=CC(Cl)=C1Cl	REAL300017942597	0	42	-1.0	-47.68	366.99	3.46	-44.22
O=C([O-])C1=CC(Cl)=C(Cl)C(S(=O)(=O)NCC2CCCCC(O)C2)=C1	REAL300017942598	0	42	-1.0	-45.26	356.34	3.10	-42.16
CC1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C(C)=C1C(=O)[O-]	REAL300017942599	0	48	-1.0	-53.74	373.15	4.09	-49.65
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCC1CCCCC(O)C1	REAL300017942600	0	45	-1.0	-51.15	354.08	3.50	-47.65
O=C([O-])C1=CC(F)=CC(S(=O)(=O)NCC2CCCCC(O)C2)=C1	REAL300017942601	0	42	-1.0	-48.61	345.72	2.67	-45.94
O=C([O-])C1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C(Cl)=C1	REAL300017942602	0	42	-1.0	-46.78	341.08	2.63	-44.15
O=C([O-])C1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1F	REAL300017942603	0	42	-1.0	-52.23	343.83	2.65	-49.58
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NCC1CCCCC(O)C1	REAL300017942604	0	45	-1.0	-51.64	367.79	3.93	-47.71
O=C([O-])C1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=CC(Cl)=C1F	REAL300017942605	0	42	-1.0	-50.54	360.02	3.14	-47.40
O=C([O-])C1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=CC(F)=C1Cl	REAL300017942606	0	42	-1.0	-47.56	357.67	3.05	-44.51
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC2CCCCC(O)C2)=C1F	REAL300017942607	0	45	-1.0	-49.68	357.84	3.00	-46.68
O=C([O-])C1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=C(Cl)C=C1Cl	REAL300017942608	0	42	-1.0	-47.23	353.58	3.02	-44.21
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1CCCCC(O)C1	REAL300017942609	0	46	-1.0	-55.86	359.89	2.41	-53.45
O=C([O-])C1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=CC=C1O	REAL300017942610	0	43	-1.0	-55.11	348.11	0.65	-54.46
O=C([O-])C=CC1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1	REAL300017942611	0	46	-1.0	-52.01	370.41	3.81	-48.20
O=C([O-])CCC1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1	REAL300017942612	0	48	-1.0	-49.38	383.08	4.18	-45.20
O=C([O-])C1=CC=C(F)C(S(=O)(=O)NCC2CCCCC(O)C2)=C1	REAL300017942613	0	42	-1.0	-49.23	337.71	2.34	-46.89
O=C([O-])CC1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1	REAL300017942614	0	45	-1.0	-50.13	361.12	3.30	-46.83
COC1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1C(=O)[O-]	REAL300017942615	0	46	-1.0	-59.94	366.59	2.67	-57.27
O=C([O-])COC1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1	REAL300017942616	0	46	-1.0	-49.81	370.02	2.80	-47.01
O=C([O-])COC1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1F	REAL300017942617	0	46	-1.0	-51.94	375.71	2.91	-49.03
O=C([O-])C1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C(F)=C1	REAL300017942618	0	42	-1.0	-46.83	337.69	2.35	-44.48
O=C([O-])C1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1Cl	REAL300017942619	0	42	-1.0	-48.66	351.80	3.01	-45.65
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NCC2CCCCC(O)C2)=C1	REAL300017942620	0	45	-1.0	-55.57	357.12	2.98	-52.59
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1	REAL300017942621	0	50	-1.0	-50.28	402.69	3.93	-46.35
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)NCC2CCCCC(O)C2)=C1	REAL300017942622	0	42	-1.0	-44.09	344.07	2.40	-41.69
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)[N-]CC2CCCCC(O)C2)=C1	REAL300017942622	1	41	-2.0	-97.24	349.49	2.29	-94.95
CC1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=CC(C(=O)[O-])=C1C	REAL300017942623	0	48	-1.0	-54.06	372.18	3.68	-50.38
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)NCC2CCCCC(O)C2)=C1	REAL300017942624	0	44	-1.0	-45.70	368.03	3.13	-42.57
COC1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=C(Cl)C=C1C(=O)[O-]	REAL300017942625	0	46	-1.0	-51.76	368.33	2.69	-49.07
CC1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=CC(C(=O)[O-])=C1F	REAL300017942626	0	45	-1.0	-56.34	364.14	3.26	-53.08
CC1=CC(F)=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1C(=O)[O-]	REAL300017942627	0	45	-1.0	-48.93	353.77	2.87	-46.06
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC2CCCCC(O)C2)=C1Cl	REAL300017942628	0	45	-1.0	-50.22	359.64	3.24	-46.98
CC1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=CC(C(=O)[O-])=C1Cl	REAL300017942629	0	45	-1.0	-53.06	370.53	3.57	-49.49
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NCC1CCCCC(O)C1	REAL300017942630	0	45	-1.0	-45.79	366.06	3.80	-41.99
COC1=CC(Cl)=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1C(=O)[O-]	REAL300017942631	0	46	-1.0	-55.01	368.38	2.71	-52.30
O=C([O-])C1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)C([N+](=O)[O-])=C1	REAL300017942632	0	44	-1.0	-44.85	356.73	4.10	-40.75
O=C([O-])C1=CC=C(S(=O)(=O)NCC2CCCCC(O)C2)S1	REAL300017942633	0	39	-1.0	-49.03	331.76	1.72	-47.31
O=C([O-])CC1=CC=CC(S(=O)(=O)NCC2CCCCC(O)C2)=C1	REAL300017942634	0	45	-1.0	-52.72	361.47	3.38	-49.34
O=C([O-])C1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=CC=C1[N+](=O)[O-]	REAL300017942635	0	44	-1.0	-61.70	365.84	3.70	-58.00
CC1=CC(C)=C(S(=O)(=O)NCC2CCCCC(O)C2)C(C)=C1CC(=O)[O-]	REAL300017942636	0	54	-1.0	-51.12	396.71	5.11	-46.01
O=C([O-])C1=CC=CC(S(=O)(=O)NCC2CCCCC(O)C2)=C1[N+](=O)[O-]	REAL300017942637	0	44	-1.0	-57.23	363.06	4.41	-52.82
CC(C)(C)C1=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C(C(=O)[O-])S1	REAL300017942638	0	51	-1.0	-51.10	389.59	4.32	-46.78
CC1=C(Cl)C=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1C(=O)[O-]	REAL300017942639	0	45	-1.0	-47.71	369.17	3.57	-44.14
CC1=C(F)C=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C1C(=O)[O-]	REAL300017942640	0	45	-1.0	-47.27	360.47	3.18	-44.09
O=C([O-])C1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=CC2=CC=CC=C21	REAL300017942641	0	48	-1.0	-59.87	380.54	4.72	-55.15
O=C([O-])C1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=C(F)C(F)=C1F	REAL300017942642	0	42	-1.0	-45.14	348.38	2.41	-42.73
O=C([O-])C1=CC(S(=O)(=O)[N-]CC2CCCCC(O)C2)=C(F)C(F)=C1F	REAL300017942642	1	41	-2.0	-94.06	353.45	2.37	-91.69
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCC1CCCCC(O)C1	REAL300017942643	0	46	-1.0	-49.84	359.93	2.42	-47.42
O=C([O-])C1=CC=CC(S(=O)(=O)NCC2CCCCC(O)C2)=C1F	REAL300017942644	0	42	-1.0	-55.60	335.90	2.30	-53.30
O=C([O-])C1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=CC(C(=O)[O-])=C1	REAL300017942645	0	44	-2.0	-110.77	368.24	3.03	-107.74
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NCC2CCCCC(O)C2)=C1	REAL300017942646	0	46	-1.0	-51.78	368.36	1.67	-50.11
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)NCC2CCCCC(O)C2)=C1	REAL300017942647	0	42	-2.0	-107.35	337.90	1.21	-106.14
O=C([O-])C1=CC=C(O)C(S(=O)(=O)NCC2CCCCC(O)C2)=C1	REAL300017942647	1	43	-1.0	-53.16	348.92	0.33	-52.83
O=C([O-])C1=CC=NC(S(=O)(=O)NCC2CCCCC(O)C2)=C1	REAL300017942648	0	41	-1.0	-49.55	336.05	0.59	-48.96
CC1=C(S(=O)(=O)NCC2CCCCC(O)C2)C(C(=O)[O-])=NN1	REAL300017942649	0	42	-1.0	-60.40	330.49	0.40	-60.00
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NCC1CCCCC(O)C1	REAL300017942650	0	45	-1.0	-58.25	358.64	3.52	-54.73
O=C([O-])C1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=C(Cl)O1	REAL300017942651	0	39	-1.0	-47.37	331.42	1.18	-46.19
O=C([O-])C1=C(F)C=CC(S(=O)(=O)NCC2CCCCC(O)C2)=C1F	REAL300017942652	0	42	-1.0	-56.91	340.43	2.33	-54.58
O=C([O-])C1=CC(S(=O)(=O)NCC2CCCCC(O)C2)=CC(F)=C1F	REAL300017942653	0	42	-1.0	-50.68	350.13	2.70	-47.98
O=C([O-])C1CC2=CC=C(S(=O)(=O)NCC3CCCCC(O)C3)C=C2C1	REAL300017942654	0	49	-1.0	-53.61	384.95	4.49	-49.12
CCC1=C(S(=O)(=O)NCC2CCCCC(O)C2)C=C(C(=O)[O-])O1	REAL300017942655	0	45	-1.0	-54.09	363.68	2.51	-51.58
CCN1C=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1C(=O)[O-]	REAL300017942656	0	43	-1.0	-53.58	355.26	2.43	-51.15
CC(C)C1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1(O)CCCC1	REAL300017942657	0	48	-1.0	-55.50	381.41	4.39	-51.11
O=C([O-])C1=CC2=C(CCCC2)C(S(=O)(=O)NCCC2(O)CCCC2)=C1	REAL300017942658	0	49	-1.0	-57.23	382.82	4.91	-52.32
O=C([O-])C1=CC2=C(CCC2)C(S(=O)(=O)NCCC2(O)CCCC2)=C1	REAL300017942659	0	46	-1.0	-57.60	370.16	4.13	-53.47
O=C([O-])C1=CC=C(Cl)C(S(=O)(=O)NCCC2(O)CCCC2)=C1	REAL300017942660	0	39	-1.0	-48.99	328.85	2.29	-46.70
O=C([O-])C1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CC=C1Cl	REAL300017942661	0	39	-1.0	-51.50	339.76	2.61	-48.89
O=C([O-])C1=CC=CC(S(=O)(=O)NCCC2(O)CCCC2)=C1	REAL300017942662	0	39	-1.0	-53.50	327.27	2.22	-51.28
CC1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1C(=O)[O-]	REAL300017942663	0	42	-1.0	-52.90	343.29	2.76	-50.14
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1	REAL300017942664	0	39	-1.0	-49.45	327.24	2.23	-47.22
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCCC2(O)CCCC2)=C1C	REAL300017942665	0	45	-1.0	-57.15	358.87	3.64	-53.51
O=C([O-])CC1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)S1	REAL300017942666	0	39	-1.0	-48.45	341.83	2.17	-46.28
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1(O)CCCC1	REAL300017942667	0	42	-1.0	-56.01	341.88	3.13	-52.88
O=C([O-])C1=CSC(S(=O)(=O)NCCC2(O)CCCC2)=C1	REAL300017942668	0	36	-1.0	-50.04	320.43	1.25	-48.79
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1(O)CCCC1	REAL300017942669	0	45	-1.0	-55.76	358.75	4.08	-51.68
CN1C=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1C(=O)[O-]	REAL300017942670	0	40	-1.0	-52.06	333.91	1.58	-50.48
CC1=C(C(=O)[O-])SC(S(=O)(=O)NCCC2(O)CCCC2)=C1	REAL300017942671	0	39	-1.0	-48.06	336.39	1.91	-46.15
CC1=C(C(=O)[O-])C(S(=O)(=O)NCCC2(O)CCCC2)=C(C)O1	REAL300017942672	0	42	-1.0	-53.66	341.66	2.60	-51.06
O=C([O-])C1=CC(S(=O)(=O)NCCC2(O)CCCC2)=C(Cl)C=C1F	REAL300017942673	0	39	-1.0	-49.53	333.37	2.30	-47.23
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NCCC1(O)CCCC1	REAL300017942674	0	42	-1.0	-49.12	336.37	2.99	-46.13
CCC1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1C(=O)[O-]	REAL300017942675	0	45	-1.0	-52.90	361.19	3.41	-49.49
CC1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CC=C1C(=O)[O-]	REAL300017942676	0	42	-1.0	-48.81	343.26	2.76	-46.05
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C(Br)=C1	REAL300017942677	0	39	-1.0	-45.41	343.64	2.97	-42.44
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1C(F)(F)F	REAL300017942678	0	42	-1.0	-48.14	357.37	3.02	-45.12
CC1=C(S(=O)(=O)NCCC2(O)CCCC2)C=C(C(=O)[O-])S1	REAL300017942679	0	39	-1.0	-54.69	336.21	2.18	-52.51
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1(O)CCCC1	REAL300017942680	0	42	-1.0	-50.05	347.02	3.16	-46.89
O=C([O-])C1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CC=C1Br	REAL300017942681	0	39	-1.0	-50.71	343.49	2.71	-48.00
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1	REAL300017942682	0	46	-1.0	-46.96	383.71	0.81	-46.15
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NCCC1(O)CCCC1	REAL300017942683	0	47	-1.0	-56.06	379.11	3.37	-52.69
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NCCC1(O)CCCC1	REAL300017942684	0	46	-1.0	-51.81	369.95	2.85	-48.96
COC1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1CC(=O)[O-]	REAL300017942685	0	46	-1.0	-52.83	377.71	2.35	-50.48
CC1=CC(C)=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1C(=O)[O-]	REAL300017942686	0	45	-1.0	-55.71	358.18	3.66	-52.05
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1(O)CCCC1	REAL300017942687	0	43	-1.0	-57.61	351.54	1.07	-56.54
COC1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CC(C(=O)[O-])=C1OC	REAL300017942688	0	47	-1.0	-54.72	385.54	2.03	-52.69
O=C([O-])C1CC(=O)N(C2=CC=C(S(=O)(=O)NCCC3(O)CCCC3)C=C2)C1	REAL300017942689	0	50	-1.0	-45.10	404.08	3.28	-41.82
CCOC1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1C(=O)[O-]	REAL300017942690	0	46	-1.0	-58.67	376.38	3.20	-55.47
O=C([O-])C1=CC(S(=O)(=O)NCCC2(O)CCCC2)=C(Br)S1	REAL300017942691	0	36	-1.0	-47.19	325.25	1.52	-45.67
O=C([O-])C1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CS1	REAL300017942692	0	36	-1.0	-51.02	319.93	1.28	-49.74
CC1=C(S(=O)(=O)NCCC2(O)CCCC2)C=C(C(=O)[O-])O1	REAL300017942693	0	39	-1.0	-53.55	331.99	1.33	-52.22
O=C([O-])C1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CC2=C1OCCO2	REAL300017942694	0	45	-1.0	-57.00	369.42	1.99	-55.01
O=C([O-])CCCOC1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1F	REAL300017942695	0	49	-1.0	-53.30	407.00	3.47	-49.83
O=C([O-])COC1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1Cl	REAL300017942696	0	43	-1.0	-49.95	374.35	3.04	-46.91
CC1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CC=C1OCC(=O)[O-]	REAL300017942697	0	46	-1.0	-49.58	378.40	3.21	-46.37
CC1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CC=C1OCCCC(=O)[O-]	REAL300017942698	0	52	-1.0	-50.91	420.85	4.14	-46.77
O=C([O-])C1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CC(Cl)=C1Cl	REAL300017942699	0	39	-1.0	-46.23	354.93	3.07	-43.16
O=C([O-])C1=CC(Cl)=C(Cl)C(S(=O)(=O)NCCC2(O)CCCC2)=C1	REAL300017942700	0	39	-1.0	-44.57	344.03	2.74	-41.83
O=C([O-])C1=CC(Br)=C(S(=O)(=O)NCCC2(O)CCCC2)S1	REAL300017942701	0	36	-1.0	-44.46	335.55	1.76	-42.70
CC1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C(C)=C1C(=O)[O-]	REAL300017942702	0	45	-1.0	-52.72	361.19	3.63	-49.09
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCCC1(O)CCCC1	REAL300017942703	0	42	-1.0	-50.58	342.89	3.18	-47.40
O=C([O-])C1=CC(Br)=CC(S(=O)(=O)NCCC2(O)CCCC2)=C1	REAL300017942704	0	39	-1.0	-48.01	348.55	2.83	-45.18
O=C([O-])C1=CC(F)=CC(S(=O)(=O)NCCC2(O)CCCC2)=C1	REAL300017942705	0	39	-1.0	-47.84	333.66	2.29	-45.55
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C(Cl)=C1	REAL300017942706	0	39	-1.0	-45.45	328.82	2.27	-43.18
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1F	REAL300017942707	0	39	-1.0	-51.36	331.78	2.26	-49.10
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1(O)CCCC1	REAL300017942708	0	42	-1.0	-50.51	355.70	3.55	-46.96
O=C([O-])C1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CC(Cl)=C1F	REAL300017942709	0	39	-1.0	-49.17	347.97	2.75	-46.42
O=C([O-])C1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CC(F)=C1Cl	REAL300017942710	0	39	-1.0	-46.21	345.61	2.66	-43.55
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCCC2(O)CCCC2)=C1F	REAL300017942711	0	42	-1.0	-49.21	345.70	2.63	-46.58
O=C([O-])C1=CC(S(=O)(=O)NCCC2(O)CCCC2)=C(Cl)C=C1Cl	REAL300017942712	0	39	-1.0	-46.61	341.35	2.66	-43.95
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1(O)CCCC1	REAL300017942713	0	43	-1.0	-55.92	347.65	2.08	-53.84
O=C([O-])C1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CC=C1O	REAL300017942714	0	40	-1.0	-54.64	336.05	0.27	-54.37
O=C([O-])C=CC1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1	REAL300017942715	0	43	-1.0	-51.53	358.70	3.52	-48.01
O=C([O-])C1=CC=C(Br)C(S(=O)(=O)NCCC2(O)CCCC2)=C1	REAL300017942716	0	39	-1.0	-48.54	343.65	2.97	-45.57
O=C([O-])CCC1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1	REAL300017942717	0	45	-1.0	-49.07	370.82	3.81	-45.26
O=C([O-])C1=CC=C(F)C(S(=O)(=O)NCCC2(O)CCCC2)=C1	REAL300017942718	0	39	-1.0	-48.85	325.46	2.00	-46.85
O=C([O-])CC1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1	REAL300017942719	0	42	-1.0	-49.71	349.42	3.01	-46.70
COC1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1C(=O)[O-]	REAL300017942720	0	43	-1.0	-58.23	354.54	2.29	-55.94
O=C([O-])COC1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1	REAL300017942721	0	43	-1.0	-49.37	358.32	2.51	-46.86
O=C([O-])COC1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1F	REAL300017942722	0	43	-1.0	-51.94	364.54	2.57	-49.37
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C(F)=C1	REAL300017942723	0	39	-1.0	-45.49	325.44	2.01	-43.48
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1Cl	REAL300017942724	0	39	-1.0	-47.77	339.75	2.62	-45.15
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NCCC2(O)CCCC2)=C1	REAL300017942725	0	42	-1.0	-52.85	345.08	2.63	-50.22
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1	REAL300017942726	0	47	-1.0	-50.03	391.00	3.63	-46.40
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)NCCC2(O)CCCC2)=C1	REAL300017942727	0	39	-1.0	-43.43	331.76	2.06	-41.37
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)[N-]CCC2(O)CCCC2)=C1	REAL300017942727	1	38	-2.0	-94.05	336.76	1.97	-92.08
CC1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CC(C(=O)[O-])=C1C	REAL300017942728	0	45	-1.0	-55.29	364.75	3.42	-51.87
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)NCCC2(O)CCCC2)=C1	REAL300017942729	0	41	-1.0	-46.13	356.47	2.93	-43.20
COC1=CC(S(=O)(=O)NCCC2(O)CCCC2)=C(Cl)C=C1C(=O)[O-]	REAL300017942730	0	43	-1.0	-50.38	356.08	2.33	-48.05
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1Br	REAL300017942731	0	39	-1.0	-46.88	343.49	2.72	-44.16
CC1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CC(C(=O)[O-])=C1F	REAL300017942732	0	42	-1.0	-54.81	352.09	2.87	-51.94
CC1=CC(F)=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1C(=O)[O-]	REAL300017942733	0	42	-1.0	-50.09	345.30	2.63	-47.46
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCCC2(O)CCCC2)=C1Cl	REAL300017942734	0	42	-1.0	-49.64	347.48	2.85	-46.79
CC1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CC(C(=O)[O-])=C1Cl	REAL300017942735	0	42	-1.0	-51.44	358.47	3.19	-48.25
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)NCCC1(O)CCCC1	REAL300017942736	0	42	-1.0	-44.61	353.20	3.50	-41.11
COC1=CC(Cl)=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1C(=O)[O-]	REAL300017942737	0	43	-1.0	-54.52	356.09	2.34	-52.18
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C(OC(F)(F)F)=C1	REAL300017942738	0	43	-1.0	-45.95	363.99	2.57	-43.38
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)C([N+](=O)[O-])=C1	REAL300017942739	0	41	-1.0	-43.72	344.58	3.71	-40.01
O=C([O-])C1=CC=C(S(=O)(=O)NCCC2(O)CCCC2)S1	REAL300017942740	0	36	-1.0	-47.83	319.52	1.35	-46.48
O=C([O-])CC1=CC=CC(S(=O)(=O)NCCC2(O)CCCC2)=C1	REAL300017942741	0	42	-1.0	-52.68	349.42	3.00	-49.68
O=C([O-])C1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CC=C1[N+](=O)[O-]	REAL300017942742	0	41	-1.0	-60.30	353.82	3.31	-56.99
CC1=CC(C)=C(S(=O)(=O)NCCC2(O)CCCC2)C(C)=C1CC(=O)[O-]	REAL300017942743	0	51	-1.0	-53.58	387.96	4.88	-48.70
O=C([O-])C1=CC=CC(S(=O)(=O)NCCC2(O)CCCC2)=C1[N+](=O)[O-]	REAL300017942744	0	41	-1.0	-56.22	350.70	4.01	-52.21
CC(C)(C)C1=C(S(=O)(=O)NCCC2(O)CCCC2)C=C(C(=O)[O-])S1	REAL300017942745	0	48	-1.0	-48.67	376.96	3.94	-44.73
CC1=C(Cl)C=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1C(=O)[O-]	REAL300017942746	0	42	-1.0	-47.86	361.03	3.29	-44.57
CC1=C(F)C=C(S(=O)(=O)NCCC2(O)CCCC2)C=C1C(=O)[O-]	REAL300017942747	0	42	-1.0	-47.37	352.21	2.90	-44.47
O=C([O-])C1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CC2=CC=CC=C21	REAL300017942748	0	45	-1.0	-57.94	368.29	4.35	-53.59
O=C([O-])C1=CC(S(=O)(=O)NCCC2(O)CCCC2)=C(F)C(F)=C1F	REAL300017942749	0	39	-1.0	-44.54	336.14	2.08	-42.46
O=C([O-])C1=CC(S(=O)(=O)[N-]CCC2(O)CCCC2)=C(F)C(F)=C1F	REAL300017942749	1	38	-2.0	-91.29	341.15	1.99	-89.30
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NCCC2(O)CCCC2)=C1OC	REAL300017942750	0	50	-1.0	-48.55	396.91	2.80	-45.75
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCCC1(O)CCCC1	REAL300017942751	0	43	-1.0	-48.86	347.67	2.08	-46.78
O=C([O-])C1=CC=CC(S(=O)(=O)NCCC2(O)CCCC2)=C1F	REAL300017942752	0	39	-1.0	-52.91	323.60	1.96	-50.95
O=C([O-])C1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CC(C(=O)[O-])=C1	REAL300017942753	0	41	-2.0	-109.08	356.68	2.83	-106.25
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NCCC2(O)CCCC2)=C1	REAL300017942754	0	43	-1.0	-49.72	348.42	1.24	-48.48
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)NCCC2(O)CCCC2)=C1	REAL300017942755	0	39	-2.0	-103.19	325.65	0.87	-102.32
O=C([O-])C1=CC=C(O)C(S(=O)(=O)NCCC2(O)CCCC2)=C1	REAL300017942755	1	40	-1.0	-52.03	336.73	-0.07	-52.10
O=C([O-])C1=CC=NC(S(=O)(=O)NCCC2(O)CCCC2)=C1	REAL300017942756	0	38	-1.0	-47.71	323.47	0.34	-47.37
CC1=C(S(=O)(=O)NCCC2(O)CCCC2)C(C(=O)[O-])=NN1	REAL300017942757	0	39	-1.0	-59.12	320.19	0.13	-58.99
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NCCC1(O)CCCC1	REAL300017942758	0	42	-1.0	-57.29	346.40	3.16	-54.13
O=C([O-])C1=CC(S(=O)(=O)NCCC2(O)CCCC2)=C(Cl)O1	REAL300017942759	0	36	-1.0	-46.46	318.78	0.85	-45.61
O=C([O-])C1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CC=C1OC(F)(F)F	REAL300017942760	0	43	-1.0	-51.40	371.04	2.77	-48.63
O=C([O-])C1=C(F)C=CC(S(=O)(=O)NCCC2(O)CCCC2)=C1F	REAL300017942761	0	39	-1.0	-54.32	328.16	1.99	-52.33
O=C([O-])C1=CC(S(=O)(=O)NCCC2(O)CCCC2)=CC(F)=C1F	REAL300017942762	0	39	-1.0	-49.39	338.08	2.31	-47.08
O=C([O-])C1CC2=CC=C(S(=O)(=O)NCCC3(O)CCCC3)C=C2C1	REAL300017942763	0	46	-1.0	-53.20	372.70	4.11	-49.09
CCC1=C(S(=O)(=O)NCCC2(O)CCCC2)C=C(C(=O)[O-])O1	REAL300017942764	0	42	-1.0	-53.14	351.37	2.22	-50.92
CCN1C=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C=C1C(=O)[O-]	REAL300017942765	0	42	-1.0	-57.05	379.33	3.96	-53.09
O=C([O-])C1=CC2=C(CCC2)C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C1	REAL300017942766	0	45	-1.0	-59.28	394.23	5.66	-53.62
O=C([O-])C1=CC=C(Cl)C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C1	REAL300017942767	0	38	-1.0	-51.59	352.92	3.81	-47.78
O=C([O-])C1=CC(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=CC=C1Cl	REAL300017942768	0	38	-1.0	-52.92	363.82	4.14	-48.78
O=C([O-])C1=CC=CC(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C1	REAL300017942769	0	38	-1.0	-57.10	351.32	3.75	-53.35
CC1=CC=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C=C1C(=O)[O-]	REAL300017942770	0	41	-1.0	-54.09	367.34	4.28	-49.81
O=C([O-])C1=CC=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C=C1	REAL300017942771	0	38	-1.0	-52.62	351.28	3.76	-48.86
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C1C	REAL300017942772	0	44	-1.0	-58.87	382.91	5.19	-53.68
O=C([O-])CC1=CC=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)S1	REAL300017942773	0	38	-1.0	-50.98	365.90	3.70	-47.28
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1=CN=C(C2=CC=CC=C2)O1	REAL300017942774	0	41	-1.0	-57.96	365.95	4.66	-53.30
O=C([O-])C1=CSC(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C1	REAL300017942775	0	35	-1.0	-53.19	344.50	2.77	-50.42
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1=CN=C(C2=CC=CC=C2)O1	REAL300017942776	0	44	-1.0	-57.68	383.06	5.55	-52.13
CN1C=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C=C1C(=O)[O-]	REAL300017942777	0	39	-1.0	-56.28	357.96	3.09	-53.19
CC1=C(C(=O)[O-])SC(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C1	REAL300017942778	0	38	-1.0	-50.46	360.46	3.44	-47.02
CC1=C(C(=O)[O-])C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C(C)O1	REAL300017942779	0	41	-1.0	-55.91	365.73	4.12	-51.79
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NCC1=CN=C(C2=CC=CC=C2)O1	REAL300017942780	0	41	-1.0	-52.25	360.54	4.52	-47.73
CCC1=CC=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C=C1C(=O)[O-]	REAL300017942781	0	44	-1.0	-53.99	385.56	4.94	-49.05
CC1=CC(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=CC=C1C(=O)[O-]	REAL300017942782	0	41	-1.0	-51.78	367.32	4.29	-47.49
CC1=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C=C(C(=O)[O-])S1	REAL300017942783	0	38	-1.0	-56.68	360.21	3.71	-52.97
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NCC1=CN=C(C2=CC=CC=C2)O1	REAL300017942784	0	41	-1.0	-52.04	371.08	4.69	-47.35
CC1=CC(C)=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C=C1C(=O)[O-]	REAL300017942785	0	44	-1.0	-57.72	382.24	5.20	-52.52
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NCC1=CN=C(C2=CC=CC=C2)O1	REAL300017942786	0	42	-1.0	-59.35	375.61	2.59	-56.76
O=C([O-])C1=CC(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=CS1	REAL300017942787	0	35	-1.0	-55.46	342.97	2.77	-52.69
CC1=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C=C(C(=O)[O-])O1	REAL300017942788	0	38	-1.0	-55.51	356.06	2.86	-52.65
CC1=CC=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C(C)=C1C(=O)[O-]	REAL300017942789	0	44	-1.0	-56.06	385.12	5.15	-50.91
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCC1=CN=C(C2=CC=CC=C2)O1	REAL300017942790	0	41	-1.0	-52.78	365.93	4.66	-48.12
O=C([O-])C1=CC(F)=CC(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C1	REAL300017942791	0	38	-1.0	-51.38	357.73	3.82	-47.56
O=C([O-])C1=CC=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C(Cl)=C1	REAL300017942792	0	38	-1.0	-47.79	352.89	3.80	-43.99
O=C([O-])C1=CC=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C=C1F	REAL300017942793	0	38	-1.0	-54.90	355.83	3.79	-51.11
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C1F	REAL300017942794	0	41	-1.0	-51.95	369.77	4.14	-47.81
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1=CN=C(C2=CC=CC=C2)O1	REAL300017942795	0	42	-1.0	-58.25	371.70	3.57	-54.68
O=C([O-])C1=CC(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=CC=C1O	REAL300017942796	0	39	-1.0	-55.90	360.11	1.80	-54.10
O=C([O-])C=CC1=CC=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C=C1	REAL300017942797	0	42	-1.0	-54.89	382.75	5.04	-49.85
O=C([O-])CCC1=CC=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C=C1	REAL300017942798	0	44	-1.0	-52.26	394.87	5.34	-46.92
O=C([O-])C1=CC=C(F)C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C1	REAL300017942799	0	38	-1.0	-51.74	349.53	3.51	-48.23
O=C([O-])CC1=CC=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C=C1	REAL300017942800	0	41	-1.0	-52.64	373.47	4.53	-48.11
COC1=CC=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C=C1C(=O)[O-]	REAL300017942801	0	42	-1.0	-60.26	378.61	3.82	-56.44
O=C([O-])COC1=CC=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C=C1	REAL300017942802	0	42	-1.0	-52.60	382.37	4.03	-48.57
O=C([O-])C1=CC=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C(F)=C1	REAL300017942803	0	38	-1.0	-48.08	349.51	3.51	-44.57
O=C([O-])C1=CC=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C=C1Cl	REAL300017942804	0	38	-1.0	-51.11	363.80	4.15	-46.96
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C1	REAL300017942805	0	41	-1.0	-54.42	369.16	4.14	-50.28
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C1	REAL300017942806	0	38	-1.0	-46.14	355.81	3.57	-42.57
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)[N-]CC2=CN=C(C3=CC=CC=C3)O2)=C1	REAL300017942806	1	37	-2.0	-97.56	360.84	3.48	-94.08
CC1=CC(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=CC(C(=O)[O-])=C1C	REAL300017942807	0	44	-1.0	-56.86	384.19	4.82	-52.04
CC1=CC(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=CC(C(=O)[O-])=C1F	REAL300017942808	0	41	-1.0	-56.74	376.15	4.40	-52.34
CC1=CC(F)=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C=C1C(=O)[O-]	REAL300017942809	0	41	-1.0	-51.23	365.61	4.04	-47.19
O=C([O-])C1=CC=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)S1	REAL300017942810	0	35	-1.0	-50.40	343.58	2.88	-47.52
O=C([O-])CC1=CC=CC(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C1	REAL300017942811	0	41	-1.0	-55.80	373.49	4.52	-51.28
CC1=C(F)C=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C=C1C(=O)[O-]	REAL300017942812	0	41	-1.0	-49.52	376.28	4.43	-45.09
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCC1=CN=C(C2=CC=CC=C2)O1	REAL300017942813	0	42	-1.0	-51.23	371.74	3.57	-47.66
O=C([O-])C1=CC=CC(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C1F	REAL300017942814	0	38	-1.0	-54.61	347.67	3.47	-51.14
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C1	REAL300017942815	0	42	-1.0	-54.38	380.03	2.87	-51.51
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C1	REAL300017942816	0	38	-2.0	-105.52	349.72	2.36	-103.16
O=C([O-])C1=CC=C(O)C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C1	REAL300017942816	1	39	-1.0	-54.34	360.70	1.49	-52.85
O=C([O-])C1=CC=NC(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C1	REAL300017942817	0	37	-1.0	-49.89	347.53	1.87	-48.02
CC1=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C(C(=O)[O-])=NN1	REAL300017942818	0	38	-1.0	-62.34	344.24	1.65	-60.69
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NCC1=CN=C(C2=CC=CC=C2)O1	REAL300017942819	0	41	-1.0	-59.22	370.46	4.69	-54.53
O=C([O-])C1=CC(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C(Cl)O1	REAL300017942820	0	35	-1.0	-48.56	342.83	2.36	-46.20
O=C([O-])C1=C(F)C=CC(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=C1F	REAL300017942821	0	38	-1.0	-55.92	352.23	3.50	-52.42
O=C([O-])C1=CC(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)=CC(F)=C1F	REAL300017942822	0	38	-1.0	-51.74	362.15	3.84	-47.90
O=C([O-])C1CC2=CC=C(S(=O)(=O)NCC3=CN=C(C4=CC=CC=C4)O3)C=C2C1	REAL300017942823	0	45	-1.0	-55.94	396.76	5.65	-50.29
CCC1=C(S(=O)(=O)NCC2=CN=C(C3=CC=CC=C3)O2)C=C(C(=O)[O-])O1	REAL300017942824	0	41	-1.0	-54.95	375.66	3.67	-51.28
CCN1C=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C=C1C(=O)[O-]	REAL300017942825	0	41	-1.0	-61.24	369.32	3.37	-57.87
O=C([O-])C1=CC2=C(CCC2)C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C1	REAL300017942826	0	44	-1.0	-68.56	384.23	5.07	-63.49
O=C([O-])C1=CC=C(Cl)C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C1	REAL300017942827	0	37	-1.0	-57.97	342.91	3.22	-54.75
O=C([O-])C1=CC(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=CC=C1Cl	REAL300017942828	0	37	-1.0	-59.30	353.82	3.55	-55.75
O=C([O-])C1=CC=CC(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C1	REAL300017942829	0	37	-1.0	-61.32	341.31	3.16	-58.16
CC1=CC=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C=C1C(=O)[O-]	REAL300017942830	0	40	-1.0	-60.65	357.35	3.70	-56.95
O=C([O-])C1=CC=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C=C1	REAL300017942831	0	37	-1.0	-57.68	341.29	3.17	-54.51
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C1C	REAL300017942832	0	43	-1.0	-67.67	372.90	4.60	-63.07
O=C([O-])CC1=CC=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)S1	REAL300017942833	0	37	-1.0	-58.29	355.89	3.11	-55.18
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1=CC=C2C=CC(=O)NC2=N1	REAL300017942834	0	40	-1.0	-66.74	355.95	4.07	-62.67
O=C([O-])C1=CSC(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C1	REAL300017942835	0	34	-1.0	-57.95	334.50	2.19	-55.76
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1=CC=C2C=CC(=O)NC2=N1	REAL300017942836	0	43	-1.0	-66.64	373.04	4.96	-61.68
CN1C=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C=C1C(=O)[O-]	REAL300017942837	0	38	-1.0	-60.56	347.95	2.51	-58.05
CC1=C(C(=O)[O-])SC(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C1	REAL300017942838	0	37	-1.0	-56.49	350.45	2.85	-53.64
CC1=C(C(=O)[O-])C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C(C)O1	REAL300017942839	0	40	-1.0	-65.25	355.72	3.53	-61.72
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)NCC1=CC=C2C=CC(=O)NC2=N1	REAL300017942840	0	40	-1.0	-55.44	350.53	3.93	-51.51
CCC1=CC=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C=C1C(=O)[O-]	REAL300017942841	0	43	-1.0	-60.68	375.25	4.35	-56.33
CC1=CC(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=CC=C1C(=O)[O-]	REAL300017942842	0	40	-1.0	-56.98	357.31	3.71	-53.27
CC1=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C=C(C(=O)[O-])S1	REAL300017942843	0	37	-1.0	-64.92	350.21	3.12	-61.80
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)NCC1=CC=C2C=CC(=O)NC2=N1	REAL300017942844	0	40	-1.0	-59.90	361.08	4.11	-55.79
CC1=CC(C)=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C=C1C(=O)[O-]	REAL300017942845	0	43	-1.0	-66.80	372.23	4.61	-62.19
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)NCC1=CC=C2C=CC(=O)NC2=N1	REAL300017942846	0	41	-1.0	-67.54	364.70	2.13	-65.41
O=C([O-])C1=CC(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=CS1	REAL300017942847	0	34	-1.0	-59.96	332.96	2.18	-57.78
CC1=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C=C(C(=O)[O-])O1	REAL300017942848	0	37	-1.0	-63.06	346.00	2.28	-60.78
CC1=CC=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C(C)=C1C(=O)[O-]	REAL300017942849	0	43	-1.0	-59.02	375.25	4.57	-54.45
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCC1=CC=C2C=CC(=O)NC2=N1	REAL300017942850	0	40	-1.0	-58.59	355.92	4.07	-54.52
O=C([O-])C1=CC(F)=CC(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C1	REAL300017942851	0	37	-1.0	-55.70	347.72	3.23	-52.47
O=C([O-])C1=CC=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C(Cl)=C1	REAL300017942852	0	37	-1.0	-53.57	342.88	3.21	-50.36
O=C([O-])C1=CC=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C=C1F	REAL300017942853	0	37	-1.0	-59.56	345.82	3.20	-56.36
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C1F	REAL300017942854	0	40	-1.0	-58.23	359.76	3.54	-54.69
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NCC1=CC=C2C=CC(=O)NC2=N1	REAL300017942855	0	41	-1.0	-64.55	361.71	2.98	-61.57
O=C([O-])C1=CC(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=CC=C1O	REAL300017942856	0	38	-1.0	-62.19	350.11	1.21	-60.98
O=C([O-])C=CC1=CC=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C=C1	REAL300017942857	0	41	-1.0	-60.61	372.76	4.46	-56.15
O=C([O-])CCC1=CC=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C=C1	REAL300017942858	0	43	-1.0	-58.29	384.88	4.75	-53.54
O=C([O-])C1=CC=C(F)C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C1	REAL300017942859	0	37	-1.0	-58.05	339.53	2.91	-55.14
O=C([O-])CC1=CC=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C=C1	REAL300017942860	0	40	-1.0	-59.10	363.48	3.95	-55.15
COC1=CC=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C=C1C(=O)[O-]	REAL300017942861	0	41	-1.0	-67.26	368.60	3.23	-64.03
O=C([O-])COC1=CC=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C=C1	REAL300017942862	0	41	-1.0	-58.16	372.38	3.45	-54.71
O=C([O-])C1=CC=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C(F)=C1	REAL300017942863	0	37	-1.0	-53.72	339.50	2.92	-50.80
O=C([O-])C1=CC=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C=C1Cl	REAL300017942864	0	37	-1.0	-56.01	353.80	3.56	-52.45
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C1	REAL300017942865	0	40	-1.0	-60.17	359.16	3.56	-56.61
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C1	REAL300017942866	0	37	-1.0	-52.19	345.81	2.97	-49.22
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)[N-]CC2=CC=C3C=CC(=O)NC3=N2)=C1	REAL300017942866	1	36	-2.0	-104.31	350.84	2.90	-101.41
CC1=CC(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=CC(C(=O)[O-])=C1C	REAL300017942867	0	43	-1.0	-61.11	374.19	4.23	-56.88
CC1=CC(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=CC(C(=O)[O-])=C1F	REAL300017942868	0	40	-1.0	-63.56	366.15	3.81	-59.75
CC1=CC(F)=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C=C1C(=O)[O-]	REAL300017942869	0	40	-1.0	-57.60	355.60	3.45	-54.15
O=C([O-])C1=CC=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)S1	REAL300017942870	0	34	-1.0	-56.28	333.58	2.29	-53.99
O=C([O-])CC1=CC=CC(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C1	REAL300017942871	0	40	-1.0	-61.89	363.48	3.94	-57.95
CC1=C(F)C=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C=C1C(=O)[O-]	REAL300017942872	0	40	-1.0	-56.00	366.25	3.84	-52.16
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NCC1=CC=C2C=CC(=O)NC2=N1	REAL300017942873	0	41	-1.0	-56.94	361.73	2.99	-53.95
O=C([O-])C1=CC=CC(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C1F	REAL300017942874	0	37	-1.0	-60.40	337.76	2.88	-57.52
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C1	REAL300017942875	0	41	-1.0	-56.78	370.02	2.28	-54.50
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C1	REAL300017942876	0	37	-2.0	-111.88	339.71	1.78	-110.10
O=C([O-])C1=CC=C(O)C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C1	REAL300017942876	1	38	-1.0	-61.98	350.70	0.89	-61.09
O=C([O-])C1=CC=NC(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C1	REAL300017942877	0	36	-1.0	-56.47	337.52	1.29	-55.18
CC1=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C(C(=O)[O-])=NN1	REAL300017942878	0	37	-1.0	-66.48	334.24	1.07	-65.41
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)NCC1=CC=C2C=CC(=O)NC2=N1	REAL300017942879	0	40	-1.0	-67.79	360.45	4.12	-63.67
O=C([O-])C1=CC(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C(Cl)O1	REAL300017942880	0	34	-1.0	-54.40	332.82	1.77	-52.63
O=C([O-])C1=C(F)C=CC(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=C1F	REAL300017942881	0	37	-1.0	-61.52	342.27	2.91	-58.61
O=C([O-])C1=CC(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)=CC(F)=C1F	REAL300017942882	0	37	-1.0	-58.04	352.13	3.25	-54.79
O=C([O-])C1CC2=CC=C(S(=O)(=O)NCC3=CC=C4C=CC(=O)NC4=N3)C=C2C1	REAL300017942883	0	44	-1.0	-63.50	386.76	5.05	-58.45
CCC1=C(S(=O)(=O)NCC2=CC=C3C=CC(=O)NC3=N2)C=C(C(=O)[O-])O1	REAL300017942884	0	40	-1.0	-62.52	365.52	3.07	-59.45
CCN1C=C(S(=O)(=O)N[C@@H]2[C@H]3C[C@@H]2N(C(=O)OC(C)(C)C)C3)C=C1C(=O)[O-]	REAL300017942885	0	51	-1.0	-55.81	418.43	5.77	-50.04
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2NS(=O)(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300017942886	0	47	-1.0	-59.62	391.34	5.20	-54.42
CC1=CC=C(S(=O)(=O)N[C@@H]2[C@H]3C[C@@H]2N(C(=O)OC(C)(C)C)C3)C=C1C(=O)[O-]	REAL300017942887	0	50	-1.0	-59.03	406.14	6.07	-52.96
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2NS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300017942888	0	47	-1.0	-53.76	389.99	5.55	-48.21
CC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H]1[C@H]2C[C@@H]1N(C(=O)OC(C)(C)C)C2	REAL300017942889	0	50	-1.0	-61.86	405.12	6.41	-55.45
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2NS(=O)(=O)C1=CC(C(=O)[O-])=CS1	REAL300017942890	0	44	-1.0	-55.70	383.65	4.53	-51.17
CN1C=C(S(=O)(=O)N[C@@H]2[C@H]3C[C@@H]2N(C(=O)OC(C)(C)C)C3)C=C1C(=O)[O-]	REAL300017942891	0	48	-1.0	-58.38	397.06	4.90	-53.48
CC1=C(C(=O)[O-])C=CC=C1S(=O)(=O)N[C@@H]1[C@H]2C[C@@H]1N(C(=O)OC(C)(C)C)C2	REAL300017942892	0	50	-1.0	-52.86	400.38	6.24	-46.62
CC1=CC(S(=O)(=O)N[C@@H]2[C@H]3C[C@@H]2N(C(=O)OC(C)(C)C)C3)=CC=C1C(=O)[O-]	REAL300017942893	0	50	-1.0	-54.60	411.08	5.83	-48.77
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2NS(=O)(=O)C1=CSC(C(=O)[O-])=C1	REAL300017942894	0	44	-1.0	-57.53	383.28	4.23	-53.30
CC1=C(S(=O)(=O)N[C@@H]2[C@H]3C[C@@H]2N(C(=O)OC(C)(C)C)C3)C=C(C(=O)[O-])O1	REAL300017942895	0	47	-1.0	-57.03	395.11	4.68	-52.35
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N[C@@H]1[C@H]2C[C@@H]1N(C(=O)OC(C)(C)C)C2	REAL300017942896	0	50	-1.0	-54.43	405.02	6.42	-48.01
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2NS(=O)(=O)C1=CC=C(O)C(C(=O)[O-])=C1	REAL300017942897	0	48	-1.0	-60.58	398.69	3.57	-57.01
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2NS(=O)(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300017942898	0	50	-1.0	-55.48	412.20	6.32	-49.16
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2NS(=O)(=O)C1=CC=C(C(=O)[O-])S1	REAL300017942899	0	44	-1.0	-51.71	382.69	4.67	-47.04
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2NS(=O)(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300017942900	0	50	-1.0	-59.51	413.51	5.98	-53.53
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1[O-]	REAL300017942901	0	47	-2.0	-108.85	396.64	4.14	-104.71
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2NS(=O)(=O)C1=CC(C(=O)[O-])=CC=C1O	REAL300017942901	1	48	-1.0	-57.44	399.87	3.24	-54.20
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2NS(=O)(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300017942902	0	46	-1.0	-53.83	386.71	3.62	-50.21
CC1=C(S(=O)(=O)N[C@@H]2[C@H]3C[C@@H]2N(C(=O)OC(C)(C)C)C3)C(C(=O)[O-])=NN1	REAL300017942903	0	47	-1.0	-63.69	380.92	3.26	-60.43
CCN1C=C(S(=O)(=O)NC23CCC(OC)(CC2)C3)C=C1C(=O)[O-]	REAL300017942904	0	44	-1.0	-52.61	350.73	3.55	-49.06
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC=C3C(C)C)(CC1)C2	REAL300017942905	0	49	-1.0	-54.66	378.31	5.63	-49.03
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC4=C3CCCC4)(CC1)C2	REAL300017942906	0	50	-1.0	-56.17	381.12	6.17	-50.00
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC4=C3CCC4)(CC1)C2	REAL300017942907	0	47	-1.0	-56.61	368.40	5.45	-51.16
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC=C3Cl)(CC1)C2	REAL300017942908	0	40	-1.0	-47.66	339.66	4.21	-43.45
COC12CCC(NS(=O)(=O)C3=CC=C(Cl)C(C(=O)[O-])=C3)(CC1)C2	REAL300017942909	0	40	-1.0	-49.76	334.92	3.85	-45.91
COC12CCC(NS(=O)(=O)C3=CC=CC(C(=O)[O-])=C3)(CC1)C2	REAL300017942910	0	40	-1.0	-52.88	322.07	3.42	-49.46
COC12CCC(NS(=O)(=O)C3=CC=C(C)C(C(=O)[O-])=C3)(CC1)C2	REAL300017942911	0	43	-1.0	-51.01	338.08	3.96	-47.05
COC12CCC(NS(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)(CC1)C2	REAL300017942912	0	40	-1.0	-47.97	322.05	3.43	-44.54
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC(C)=C3C)(CC1)C2	REAL300017942913	0	46	-1.0	-56.81	360.16	5.03	-51.78
COC12CCC(NS(=O)(=O)C3=CC=C(CC(=O)[O-])S3)(CC1)C2	REAL300017942914	0	40	-1.0	-47.14	336.60	3.30	-43.84
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC=C3C)(CC1)C2	REAL300017942915	0	43	-1.0	-55.57	342.33	4.44	-51.13
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CS3)(CC1)C2	REAL300017942916	0	37	-1.0	-49.65	315.08	2.38	-47.27
CCC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC12CCC(OC)(CC1)C2	REAL300017942917	0	46	-1.0	-54.76	357.81	5.35	-49.41
COC12CCC(NS(=O)(=O)C3=CN(C)C(C(=O)[O-])=C3)(CC1)C2	REAL300017942918	0	41	-1.0	-51.83	329.23	2.68	-49.15
COC12CCC(NS(=O)(=O)C3=CC(C)=C(C(=O)[O-])S3)(CC1)C2	REAL300017942919	0	40	-1.0	-47.19	331.01	3.03	-44.16
COC12CCC(NS(=O)(=O)C3=C(C)OC(C)=C3C(=O)[O-])(CC1)C2	REAL300017942920	0	43	-1.0	-52.52	332.94	3.65	-48.87
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=C(F)C=C3Cl)(CC1)C2	REAL300017942921	0	40	-1.0	-48.19	344.07	4.23	-43.96
COC12CCC(NS(=O)(=O)C3=CC=CC(C(=O)[O-])=C3C)(CC1)C2	REAL300017942922	0	43	-1.0	-49.19	334.77	4.28	-44.91
CCC1=CC=C(S(=O)(=O)NC23CCC(OC)(CC2)C3)C=C1C(=O)[O-]	REAL300017942923	0	46	-1.0	-52.36	356.65	4.64	-47.72
COC12CCC(NS(=O)(=O)C3=CC=C(C(=O)[O-])C(C)=C3)(CC1)C2	REAL300017942924	0	43	-1.0	-47.19	338.42	4.00	-43.19
COC12CCC(NS(=O)(=O)C3=CC=C(C(=O)[O-])C(C(F)(F)F)=C3)(CC1)C2	REAL300017942925	0	43	-1.0	-46.62	352.52	4.27	-42.35
COC12CCC(NS(=O)(=O)C3=C(C)SC(C(=O)[O-])=C3)(CC1)C2	REAL300017942926	0	40	-1.0	-53.94	336.60	3.51	-50.43
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC(F)=C3C)(CC1)C2	REAL300017942927	0	43	-1.0	-49.47	347.67	4.47	-45.00
COC12CCC(NS(=O)(=O)C3=CC=C(C(=O)NCC(=O)[O-])C=C3)(CC1)C2	REAL300017942928	0	47	-1.0	-44.81	378.87	2.04	-42.77
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)NC12CCC(OC)(CC1)C2	REAL300017942929	0	48	-1.0	-53.61	386.04	4.71	-48.90
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)NC12CCC(OC)(CC1)C2	REAL300017942930	0	47	-1.0	-50.03	376.90	4.17	-45.86
COC1=CC=C(S(=O)(=O)NC23CCC(OC)(CC2)C3)C=C1CC(=O)[O-]	REAL300017942931	0	47	-1.0	-54.25	372.54	3.56	-50.69
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=C(C)C=C3C)(CC1)C2	REAL300017942932	0	46	-1.0	-54.66	355.95	4.93	-49.73
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=C(O)C=C3C)(CC1)C2	REAL300017942933	0	44	-1.0	-56.58	349.82	2.56	-54.02
COC1=CC(S(=O)(=O)NC23CCC(OC)(CC2)C3)=CC(C(=O)[O-])=C1OC	REAL300017942934	0	48	-1.0	-53.44	380.43	3.25	-50.19
CCOC1=CC=C(S(=O)(=O)NC23CCC(OC)(CC2)C3)C=C1C(=O)[O-]	REAL300017942935	0	47	-1.0	-59.01	371.54	4.43	-54.58
COC12CCC(NS(=O)(=O)C3=CSC(C(=O)[O-])=C3)(CC1)C2	REAL300017942936	0	37	-1.0	-50.12	314.27	2.48	-47.64
COC12CCC(NS(=O)(=O)C3=C(C)OC(C(=O)[O-])=C3)(CC1)C2	REAL300017942937	0	40	-1.0	-52.44	330.02	2.76	-49.68
COC12CCC(NS(=O)(=O)C3=CC4=C(OCCO4)C(C(=O)[O-])=C3)(CC1)C2	REAL300017942938	0	46	-1.0	-56.45	364.57	3.23	-53.22
COC12CCC(NS(=O)(=O)C3=CC=C(OCC(=O)[O-])C(Cl)=C3)(CC1)C2	REAL300017942939	0	44	-1.0	-48.07	369.22	4.25	-43.82
COC12CCC(NS(=O)(=O)C3=CC=C(OCC(=O)[O-])C(C)=C3)(CC1)C2	REAL300017942940	0	47	-1.0	-47.92	373.18	4.41	-43.51
COC12CCC(NS(=O)(=O)C3=CC=C(OCCCC(=O)[O-])C(C)=C3)(CC1)C2	REAL300017942941	0	53	-1.0	-49.12	415.62	5.34	-43.78
COC12CCC(NS(=O)(=O)C3=CC(Cl)=C(Cl)C(C(=O)[O-])=C3)(CC1)C2	REAL300017942942	0	40	-1.0	-45.19	349.79	4.28	-40.91
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC(Cl)=C3Cl)(CC1)C2	REAL300017942943	0	40	-1.0	-43.34	354.66	4.64	-38.70
COC12CCC(NS(=O)(=O)C3=CC=C(C)C(C(=O)[O-])=C3C)(CC1)C2	REAL300017942944	0	46	-1.0	-52.74	358.42	5.00	-47.74
COC12CCC(NS(=O)(=O)C3=CC=C(C(=O)[O-])C=C3C)(CC1)C2	REAL300017942945	0	43	-1.0	-48.80	341.19	4.51	-44.29
COC12CCC(NS(=O)(=O)C3=CC(F)=CC(C(=O)[O-])=C3)(CC1)C2	REAL300017942946	0	40	-1.0	-46.82	328.52	3.49	-43.33
COC12CCC(NS(=O)(=O)C3=CC=C(C(=O)[O-])C=C3Cl)(CC1)C2	REAL300017942947	0	40	-1.0	-44.36	339.50	4.19	-40.17
COC12CCC(NS(=O)(=O)C3=CC=C(C(=O)[O-])C(F)=C3)(CC1)C2	REAL300017942948	0	40	-1.0	-49.84	326.62	3.46	-46.38
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC(Cl)=C3C)(CC1)C2	REAL300017942949	0	43	-1.0	-50.10	356.43	4.86	-45.24
COC12CCC(NS(=O)(=O)C3=CC(Cl)=C(F)C(C(=O)[O-])=C3)(CC1)C2	REAL300017942950	0	40	-1.0	-48.11	342.83	3.96	-44.15
COC12CCC(NS(=O)(=O)C3=CC(F)=C(Cl)C(C(=O)[O-])=C3)(CC1)C2	REAL300017942951	0	40	-1.0	-45.10	340.48	3.87	-41.23
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC(C)=C3F)(CC1)C2	REAL300017942952	0	43	-1.0	-47.69	352.30	4.33	-43.36
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=C(Cl)C=C3Cl)(CC1)C2	REAL300017942953	0	40	-1.0	-45.30	352.05	4.58	-40.72
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)NC12CCC(OC)(CC1)C2	REAL300017942954	0	44	-1.0	-53.87	354.57	3.40	-50.47
COC12CCC(NS(=O)(=O)C3=CC=C(O)C(C(=O)[O-])=C3)(CC1)C2	REAL300017942955	0	41	-1.0	-52.94	330.87	1.47	-51.47
COC12CCC(NS(=O)(=O)C3=CC=C(C=CC(=O)[O-])C=C3)(CC1)C2	REAL300017942956	0	44	-1.0	-49.65	353.86	4.75	-44.90
COC12CCC(NS(=O)(=O)C3=CC=C(CCC(=O)[O-])C=C3)(CC1)C2	REAL300017942957	0	46	-1.0	-47.37	365.63	5.02	-42.35
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC=C3F)(CC1)C2	REAL300017942958	0	40	-1.0	-47.23	331.98	3.69	-43.54
COC12CCC(NS(=O)(=O)C3=CC=C(CC(=O)[O-])C=C3)(CC1)C2	REAL300017942959	0	43	-1.0	-47.91	344.23	4.21	-43.70
COC1=CC=C(S(=O)(=O)NC23CCC(OC)(CC2)C3)C=C1C(=O)[O-]	REAL300017942960	0	44	-1.0	-58.64	349.34	3.49	-55.15
COC12CCC(NS(=O)(=O)C3=CC=C(OCC(=O)[O-])C=C3)(CC1)C2	REAL300017942961	0	44	-1.0	-47.56	353.15	3.71	-43.85
COC12CCC(NS(=O)(=O)C3=CC=C(OCC(=O)[O-])C(F)=C3)(CC1)C2	REAL300017942962	0	44	-1.0	-50.00	359.41	3.77	-46.23
COC12CCC(NS(=O)(=O)C3=CC=C(C(=O)[O-])C=C3F)(CC1)C2	REAL300017942963	0	40	-1.0	-44.68	332.04	3.70	-40.98
COC12CCC(NS(=O)(=O)C3=CC=C(C(=O)[O-])C(Cl)=C3)(CC1)C2	REAL300017942964	0	40	-1.0	-46.28	334.59	3.83	-42.45
COC12CCC(NS(=O)(=O)C3=CC(C)=CC(C(=O)[O-])=C3F)(CC1)C2	REAL300017942965	0	43	-1.0	-54.19	351.54	4.31	-49.88
COC12CCC(NS(=O)(=O)C3=CC=C(C(=O)CCC(=O)[O-])C=C3)(CC1)C2	REAL300017942966	0	48	-1.0	-47.91	386.14	4.86	-43.05
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC(F)=C3F)(CC1)C2	REAL300017942967	0	40	-1.0	-41.96	338.34	3.75	-38.21
COC12CCC([N-]S(=O)(=O)C3=CC(C(=O)[O-])=CC(F)=C3F)(CC1)C2	REAL300017942967	1	39	-2.0	-94.94	340.75	3.74	-91.20
COC12CCC(NS(=O)(=O)C3=CC(C)=C(C)C(C(=O)[O-])=C3)(CC1)C2	REAL300017942968	0	46	-1.0	-53.30	354.98	4.49	-48.81
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)(CC1)C2	REAL300017942969	0	42	-1.0	-43.59	350.31	4.10	-39.49
COC1=CC(S(=O)(=O)NC23CCC(OC)(CC2)C3)=C(Cl)C=C1C(=O)[O-]	REAL300017942970	0	44	-1.0	-49.48	366.74	4.26	-45.22
COC12CCC(NS(=O)(=O)C3=CC(C)=C(F)C(C(=O)[O-])=C3)(CC1)C2	REAL300017942971	0	43	-1.0	-53.86	346.90	4.08	-49.78
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=C(C)C=C3F)(CC1)C2	REAL300017942972	0	43	-1.0	-46.74	347.77	4.22	-42.52
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC(C)=C3Cl)(CC1)C2	REAL300017942973	0	43	-1.0	-48.35	358.23	4.77	-43.58
COC12CCC(NS(=O)(=O)C3=CC(C)=C(Cl)C(C(=O)[O-])=C3)(CC1)C2	REAL300017942974	0	43	-1.0	-50.44	353.28	4.39	-46.05
COC12CCC(NS(=O)(=O)C3=CC(Cl)=CC(C(=O)[O-])=C3C)(CC1)C2	REAL300017942975	0	43	-1.0	-44.45	353.53	4.80	-39.65
COC1=CC(Cl)=C(S(=O)(=O)NC23CCC(OC)(CC2)C3)C=C1C(=O)[O-]	REAL300017942976	0	44	-1.0	-53.20	366.80	4.27	-48.93
COC12CCC(NS(=O)(=O)C3=CC=C(C(=O)[O-])C=C3[N+](=O)[O-])(CC1)C2	REAL300017942977	0	42	-1.0	-43.49	346.43	5.10	-38.39
COC12CCC(NS(=O)(=O)C3=CC=C(C(=O)[O-])S3)(CC1)C2	REAL300017942978	0	37	-1.0	-47.00	314.16	2.48	-44.52
COC12CCC(NS(=O)(=O)C3=CC=CC(CC(=O)[O-])=C3)(CC1)C2	REAL300017942979	0	43	-1.0	-50.39	344.19	4.20	-46.19
COC12CCC(NS(=O)(=O)C3=CC=C([N+](=O)[O-])C(C(=O)[O-])=C3)(CC1)C2	REAL300017942980	0	42	-1.0	-54.00	346.63	4.56	-49.44
COC12CCC(NS(=O)(=O)C3=C(C)C=C(C)C(CC(=O)[O-])=C3C)(CC1)C2	REAL300017942981	0	52	-1.0	-48.09	380.36	6.01	-42.08
COC12CCC(NS(=O)(=O)C3=CC=CC(C(=O)[O-])=C3[N+](=O)[O-])(CC1)C2	REAL300017942982	0	42	-1.0	-57.27	349.63	5.41	-51.86
COC12CCC(NS(=O)(=O)C3=C(C(C)(C)C)SC(C(=O)[O-])=C3)(CC1)C2	REAL300017942983	0	49	-1.0	-49.87	375.97	5.33	-44.54
COC12CCC(NS(=O)(=O)C3=CC(Cl)=C(C)C(C(=O)[O-])=C3)(CC1)C2	REAL300017942984	0	43	-1.0	-45.58	351.94	4.39	-41.19
COC12CCC(NS(=O)(=O)C3=CC(F)=C(C)C(C(=O)[O-])=C3)(CC1)C2	REAL300017942985	0	43	-1.0	-46.13	347.10	4.10	-42.03
COC12CCC(NS(=O)(=O)C3=CC4=CC=CC=C4C(C(=O)[O-])=C3)(CC1)C2	REAL300017942986	0	46	-1.0	-57.04	363.04	5.55	-51.49
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=C(F)C(F)=C3F)(CC1)C2	REAL300017942987	0	40	-1.0	-42.94	342.73	3.77	-39.17
COC12CCC([N-]S(=O)(=O)C3=CC(C(=O)[O-])=C(F)C(F)=C3F)(CC1)C2	REAL300017942987	1	39	-2.0	-92.08	345.17	3.77	-88.31
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)NC23CCC(OC)(CC2)C3)=C1OC	REAL300017942988	0	51	-1.0	-47.72	406.25	4.23	-43.49
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)NC12CCC(OC)(CC1)C2	REAL300017942989	0	44	-1.0	-47.85	354.28	3.36	-44.49
COC12CCC(NS(=O)(=O)C3=CC=CC(C(=O)[O-])=C3F)(CC1)C2	REAL300017942990	0	40	-1.0	-54.18	330.21	3.65	-50.53
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC(C(=O)[O-])=C3)(CC1)C2	REAL300017942991	0	42	-2.0	-109.43	350.51	3.98	-105.45
COC12CCC(NS(=O)(=O)C3=CC(C)=CC(C(=O)[O-])=C3O)(CC1)C2	REAL300017942992	0	44	-1.0	-51.35	355.42	2.73	-48.62
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC=C3[O-])(CC1)C2	REAL300017942993	0	40	-2.0	-106.02	332.67	2.25	-103.77
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC=C3O)(CC1)C2	REAL300017942993	1	41	-1.0	-54.17	336.12	1.32	-52.85
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=CC=N3)(CC1)C2	REAL300017942994	0	39	-1.0	-49.24	321.38	2.11	-47.13
COC12CCC(NS(=O)(=O)C3=C(C)NN=C3C(=O)[O-])(CC1)C2	REAL300017942995	0	40	-1.0	-57.15	311.27	0.94	-56.21
COC12CCC(NS(=O)(=O)C3=CC(C(=O)[O-])=C(F)C=C3C)(CC1)C2	REAL300017942996	0	43	-1.0	-56.38	345.58	4.53	-51.85
COC12CCC(NS(=O)(=O)C3=C(Cl)OC(C(=O)[O-])=C3)(CC1)C2	REAL300017942997	0	37	-1.0	-45.22	326.77	2.60	-42.62
COC12CCC(NS(=O)(=O)C3=CC=C(F)C(C(=O)[O-])=C3F)(CC1)C2	REAL300017942998	0	40	-1.0	-55.45	334.74	3.68	-51.77
COC12CCC(NS(=O)(=O)C3=CC(F)=C(F)C(C(=O)[O-])=C3)(CC1)C2	REAL300017942999	0	40	-1.0	-48.23	332.94	3.52	-44.71
COC12CCC(NS(=O)(=O)C3=CC=C4CC(C(=O)[O-])CC4=C3)(CC1)C2	REAL300017943000	0	47	-1.0	-51.20	367.50	5.32	-45.88
CC1=CC=C(CS(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1F	REAL300017950237	0	38	-1.0	-61.25	328.38	5.36	-55.89
N#CCC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950238	0	36	-1.0	-62.32	320.15	5.20	-57.12
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC(F)=C1F	REAL300017950239	0	38	-1.0	-53.11	344.76	4.76	-48.35
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC2=C3C(=C1)CC(=O)N3CCC2	REAL300017950240	0	44	-1.0	-57.88	363.59	5.45	-52.43
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)N1CCC2(CCCCC2)CC1	REAL300017950241	0	50	-1.0	-54.56	365.77	5.75	-48.81
CC1=NC2=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=CC=C2C=C1	REAL300017950242	0	40	-1.0	-66.55	324.87	5.58	-60.97
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300017950243	0	40	-1.0	-70.06	342.84	5.85	-64.21
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN(C2CCOCC2)N=C1	REAL300017950244	0	43	-1.0	-57.11	356.57	2.56	-54.55
COCCCOC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950245	0	46	-1.0	-64.00	381.52	4.87	-59.13
CCCN1C=NC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950246	0	38	-1.0	-64.73	325.12	4.76	-59.97
N#CC1=CC(F)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1Br	REAL300017950247	0	33	-1.0	-53.24	311.84	4.48	-48.76
N#CC1=CC(F)=C(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(=O)[O-])C=C1Br	REAL300017950247	1	32	-2.0	-112.53	319.86	4.75	-107.78
N#CC1=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=CS1	REAL300017950248	0	30	-1.0	-45.95	288.05	3.29	-42.66
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1CCC(F)CC1	REAL300017950249	0	41	-1.0	-61.54	325.47	5.16	-56.38
CC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1Cl	REAL300017950250	0	35	-1.0	-53.92	314.56	5.12	-48.80
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C2CCC(=O)C2=C1	REAL300017950251	0	38	-1.0	-66.75	327.26	5.00	-61.75
CC1=CSC(C2=CC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C2)=N1	REAL300017950252	0	41	-1.0	-56.37	364.14	5.50	-50.87
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1F	REAL300017950253	0	38	-1.0	-60.19	341.33	4.73	-55.46
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(=O)[O-])=C1F	REAL300017950253	1	37	-2.0	-122.99	349.06	4.98	-118.01
COC(=O)C1=CC(C)=C(F)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950254	0	41	-1.0	-59.95	345.76	4.83	-55.12
CC1=C(Br)C=CC=C1CS(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950255	0	38	-1.0	-59.45	335.77	5.83	-53.62
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL300017950256	0	35	-1.0	-57.62	320.56	5.23	-52.39
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC(Cl)=CC(Br)=C1	REAL300017950257	0	32	-1.0	-51.16	315.45	5.08	-46.08
CC1=CC(C(N)=O)=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950258	0	39	-1.0	-62.60	333.41	1.44	-61.16
CCCCCCCCOC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950259	0	57	-1.0	-55.71	459.94	8.96	-46.75
COC(=O)C(C)(C)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950260	0	47	-1.0	-57.76	387.77	6.37	-51.39
CCC1CCN(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])CC1	REAL300017950261	0	43	-1.0	-56.26	332.82	4.35	-51.91
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CCC1=CC=C(F)C=C1	REAL300017950262	0	38	-1.0	-59.02	328.14	5.46	-53.56
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CCC1=CC=CC=C1F	REAL300017950263	0	38	-1.0	-60.55	328.63	5.48	-55.07
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CCC1=CC=CC=C1Cl	REAL300017950264	0	38	-1.0	-59.75	336.93	5.86	-53.89
COC1=CC(F)=C(Br)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950265	0	36	-1.0	-54.50	318.59	4.39	-50.11
COC1=CC2=C(C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-])C(=O)NCCC2	REAL300017950266	0	47	-1.0	-68.28	368.34	2.83	-65.45
CC(=O)N1CCC2=C(C=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])S2)C1	REAL300017950267	0	43	-1.0	-62.12	369.24	4.49	-57.63
CC1=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])SC2=CC=C(C#N)C=C12	REAL300017950268	0	39	-1.0	-46.30	352.47	6.40	-39.90
COC1CCN(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])CC1	REAL300017950269	0	41	-1.0	-57.70	326.20	2.09	-55.61
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=CC(F)=CC=C1Br	REAL300017950270	0	35	-1.0	-56.90	323.78	5.36	-51.54
CCC(C)OC1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950271	0	45	-1.0	-57.95	369.66	5.70	-52.25
CC(CC(F)(F)F)CS(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950272	0	37	-1.0	-63.04	313.99	4.21	-58.83
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C([N+](=O)[O-])C2=CC=CN=C2C=C1	REAL300017950273	0	39	-1.0	-59.64	345.04	5.79	-53.85
CC1=COC(C2=CC=C(C)C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])=C2)=N1	REAL300017950274	0	44	-1.0	-63.18	372.32	3.99	-59.19
COC1=CC(F)=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950275	0	36	-1.0	-56.26	297.91	3.82	-52.44
COC(=O)C1=C(C)C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])O1	REAL300017950276	0	38	-1.0	-55.04	336.22	3.38	-51.66
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(=O)[O-])O1	REAL300017950276	1	37	-2.0	-116.46	331.33	3.16	-113.30
CCC1=NC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CN1CC1CC1	REAL300017950277	0	45	-1.0	-61.02	373.58	5.81	-55.21
CC(=O)N1CC2=CC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C2C1	REAL300017950278	0	43	-1.0	-65.38	364.13	4.59	-60.79
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN=C(C2CC2)S1	REAL300017950279	0	35	-1.0	-55.05	318.67	3.51	-51.54
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN=C2NC=C(Br)C=C12	REAL300017950280	0	35	-1.0	-65.81	328.74	3.84	-61.97
CCCOC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C(C)C	REAL300017950281	0	51	-1.0	-56.36	410.59	7.07	-49.29
CC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017950282	0	40	-1.0	-54.99	343.82	6.38	-48.61
CN1N=CC(C2CC2)=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950283	0	39	-1.0	-53.37	324.94	3.87	-49.50
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300017950284	0	45	-1.0	-45.52	381.23	6.20	-39.32
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C(F)=C1	REAL300017950285	0	46	-1.0	-58.72	395.41	7.38	-51.34
COC(CS(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-])C1=CC=C(F)C=C1	REAL300017950286	0	42	-1.0	-58.97	358.21	5.06	-53.91
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC2=C3C(=C1)CCN3C(=O)CC2	REAL300017950287	0	44	-1.0	-58.54	363.33	5.42	-53.12
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1Cl	REAL300017950288	0	40	-1.0	-55.98	361.51	2.93	-53.05
COC(=O)C1=CC=CC2=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=CC=C12	REAL300017950289	0	44	-1.0	-58.19	368.94	6.87	-51.32
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C	REAL300017950290	0	43	-1.0	-57.83	364.79	3.21	-54.62
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1(C(F)F)CCCC1	REAL300017950291	0	41	-1.0	-58.19	323.80	5.34	-52.85
CCOC1(CS(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])CCOCC1	REAL300017950292	0	46	-1.0	-62.69	356.34	2.73	-59.96
CCOC(CS(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-])C1CC1	REAL300017950293	0	42	-1.0	-60.86	343.06	4.25	-56.61
COC(=O)C1=CC(F)=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1F	REAL300017950294	0	38	-1.0	-60.23	331.00	4.27	-55.96
COC(=O)C1=CC(F)=CC(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(=O)[O-])=C1F	REAL300017950294	1	37	-2.0	-122.50	338.73	4.53	-117.97
CC(=O)N1CCC2=CC(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])=C(Cl)C=C21	REAL300017950295	0	43	-1.0	-59.23	369.55	5.54	-53.69
CN1N=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950296	0	35	-1.0	-51.06	320.71	2.63	-48.43
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC(SC2=CC=CC=C2)=C1	REAL300017950297	0	43	-1.0	-58.43	378.51	8.12	-50.31
CC1=CC(Br)=C(F)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950298	0	35	-1.0	-56.53	321.26	5.59	-50.94
CC1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1Br	REAL300017950299	0	35	-1.0	-57.11	313.54	5.31	-51.80
COC(=O)C1=C(F)C=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950300	0	38	-1.0	-60.74	335.79	5.17	-55.57
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL300017950301	0	40	-1.0	-55.94	337.14	1.77	-54.17
COC1=CC(Br)=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950302	0	36	-1.0	-54.17	328.22	3.88	-50.29
COC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017950303	0	38	-1.0	-54.18	335.14	4.78	-49.40
CC1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950304	0	38	-1.0	-59.89	334.13	5.84	-54.05
COCCN1C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=N1	REAL300017950305	0	39	-1.0	-55.38	339.18	1.64	-53.74
CC1=NN(CC2CC2)C(C)=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950306	0	45	-1.0	-56.97	368.96	5.51	-51.46
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(OCC(F)F)C=C1	REAL300017950307	0	39	-1.0	-57.23	342.26	4.57	-52.66
CCCCCCCCN1N=C(C)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1C	REAL300017950308	0	59	-1.0	-56.67	466.43	8.57	-48.10
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL300017950309	0	40	-1.0	-61.85	349.95	6.06	-55.79
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(F)C(Br)=C1	REAL300017950310	0	32	-1.0	-53.47	304.94	4.69	-48.78
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=CC=C(F)C=C1F	REAL300017950311	0	35	-1.0	-61.04	312.44	4.82	-56.22
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C2CCS(=O)(=O)C2=C1	REAL300017950312	0	39	-1.0	-69.25	343.78	1.87	-67.38
CCN1C(=O)OC2=CC(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])=CC=C21	REAL300017950313	0	41	-1.0	-57.21	355.10	4.97	-52.24
CC1=C(Br)C=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950314	0	35	-1.0	-54.62	312.04	5.28	-49.34
COCC1=CC=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950315	0	39	-1.0	-56.92	325.99	4.16	-52.76
COC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1Br	REAL300017950316	0	36	-1.0	-54.20	329.50	4.01	-50.19
CS(=O)(=O)C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C(Cl)S1	REAL300017950317	0	35	-1.0	-50.71	346.20	1.05	-49.66
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN(CC(F)(F)F)N=C1	REAL300017950318	0	35	-1.0	-56.67	323.30	3.09	-53.58
CC1(C)CC2=CC(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])=CC=C2O1	REAL300017950319	0	43	-1.0	-56.32	356.67	5.28	-51.04
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1F	REAL300017950320	0	40	-1.0	-58.63	356.88	0.80	-57.83
CCS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1F	REAL300017950321	0	43	-1.0	-57.53	378.35	1.69	-55.84
CCC(=O)NCC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1OC	REAL300017950322	0	49	-1.0	-62.54	409.99	3.18	-59.36
CCC1=CC=C(CS(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950323	0	41	-1.0	-61.54	345.39	6.15	-55.39
COC1=CC=C(Br)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950324	0	36	-1.0	-59.79	325.09	4.04	-55.75
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(OCC2CCOC2)C(F)=C1	REAL300017950325	0	47	-1.0	-53.73	391.68	4.46	-49.27
CCS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950326	0	41	-1.0	-65.27	360.98	2.49	-62.78
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C2N=C(Cl)SC2=C1	REAL300017950327	0	34	-1.0	-53.18	327.44	3.93	-49.25
CC(=O)C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1Br	REAL300017950328	0	37	-1.0	-51.80	335.47	5.07	-46.73
CC(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950329	0	37	-1.0	-49.54	336.02	5.07	-44.47
N#CC1=CC(Br)=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950330	0	33	-1.0	-53.34	319.54	4.95	-48.39
CCOC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1Br	REAL300017950331	0	39	-1.0	-57.63	351.35	4.93	-52.70
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CCNC(=O)OCC1=CC=CC=C1	REAL300017950332	0	46	-1.0	-65.18	395.28	3.41	-61.77
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=C(F)C=CC=C1F	REAL300017950333	0	35	-1.0	-63.68	313.15	4.76	-58.92
CCOC(=O)C1=CC(F)=C(OC)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950334	0	45	-1.0	-56.63	390.57	5.64	-50.99
CC1(C)CN(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])CCO1	REAL300017950335	0	41	-1.0	-55.20	321.79	2.15	-53.05
COC1=C(C)C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C	REAL300017950336	0	42	-1.0	-56.19	350.90	4.83	-51.36
CC(C)CCOC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950337	0	48	-1.0	-53.67	389.82	6.36	-47.31
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300017950338	0	46	-1.0	-54.72	371.96	6.22	-48.50
CC(C)COC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950339	0	45	-1.0	-53.78	370.85	5.75	-48.03
CCCOC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950340	0	42	-1.0	-53.86	350.75	5.05	-48.81
COC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1Cl	REAL300017950341	0	36	-1.0	-56.77	323.45	3.88	-52.89
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL300017950342	0	36	-1.0	-56.89	334.87	4.16	-52.73
COC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C	REAL300017950343	0	39	-1.0	-56.93	328.65	4.06	-52.87
CC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1OC(C)C	REAL300017950344	0	45	-1.0	-56.57	368.46	5.61	-50.96
COC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(C)=C1	REAL300017950345	0	39	-1.0	-58.10	324.54	4.12	-53.98
COCCOC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950346	0	43	-1.0	-55.95	362.88	3.53	-52.42
COCCOC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C	REAL300017950347	0	46	-1.0	-58.06	384.18	4.25	-53.81
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=CC=CC=C1F	REAL300017950348	0	35	-1.0	-58.16	306.02	4.75	-53.41
C=CCNC(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950349	0	43	-1.0	-69.53	369.55	3.74	-65.79
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300017950350	0	47	-1.0	-58.61	384.01	3.54	-55.07
CN(C)C(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950351	0	42	-1.0	-63.11	351.69	3.85	-59.26
CC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(Br)=C1	REAL300017950352	0	35	-1.0	-56.16	315.73	5.42	-50.74
CS(=O)(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950353	0	38	-1.0	-48.40	353.96	2.08	-46.32
COC(=O)C1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950354	0	38	-1.0	-60.62	339.63	6.01	-54.61
N#CC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1Cl	REAL300017950355	0	33	-1.0	-54.90	314.14	4.83	-50.07
CC1=CC(Br)=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950356	0	35	-1.0	-55.50	315.68	5.52	-49.98
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1C	REAL300017950357	0	40	-1.0	-61.63	329.95	6.86	-54.77
COC(=O)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950358	0	38	-1.0	-44.24	345.05	5.14	-39.10
CC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950359	0	41	-1.0	-68.00	355.00	2.44	-65.56
N#CC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(C(F)(F)F)=C1	REAL300017950360	0	36	-1.0	-54.84	322.45	5.86	-48.98
N#CC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1Cl	REAL300017950361	0	33	-1.0	-56.28	314.16	4.83	-51.45
CCN(CC)C(=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950362	0	48	-1.0	-60.62	390.53	5.77	-54.85
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(S(=O)(=O)NC2CC2)C=C1	REAL300017950363	0	44	-1.0	-57.19	386.91	1.88	-55.31
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950364	0	40	-1.0	-57.78	354.52	0.20	-57.58
CC(=O)NCCC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])S1	REAL300017950365	0	42	-1.0	-66.12	374.66	2.94	-63.18
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])O1	REAL300017950366	0	35	-1.0	-56.67	319.17	2.83	-53.84
COC(=O)C1=CC=C(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(=O)[O-])O1	REAL300017950366	1	34	-2.0	-115.36	313.43	2.59	-112.77
CC1=NC(C)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])S1	REAL300017950367	0	34	-1.0	-61.80	304.36	2.41	-59.39
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017950368	0	33	-2.0	-142.49	300.87	5.47	-137.02
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(F)C=CC=C1[N+](=O)[O-]	REAL300017950368	1	34	-1.0	-66.06	304.28	5.78	-60.28
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300017950369	0	35	-1.0	-60.27	335.76	5.69	-54.58
CCOC(=O)C1=C(C)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C(C)N1	REAL300017950370	0	45	-1.0	-60.37	375.09	4.69	-55.68
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017950371	0	32	-1.0	-60.54	296.97	4.89	-55.65
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=C(F)C=CC=C1Br	REAL300017950371	1	31	-2.0	-123.95	292.99	4.68	-119.27
CC1=NC(C2=CC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])S2)=CS1	REAL300017950372	0	38	-1.0	-56.90	358.25	4.63	-52.27
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(OCC2CCCCC2)C=C1	REAL300017950373	0	52	-1.0	-53.62	412.48	7.65	-45.97
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC(C(=O)NCC(F)(F)F)=CC=C1	REAL300017950374	0	42	-1.0	-66.33	376.06	3.65	-62.68
COC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950375	0	41	-1.0	-66.46	349.81	5.48	-60.98
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300017950376	0	34	-1.0	-56.38	313.83	6.01	-50.37
COC1=CC(F)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1OC	REAL300017950377	0	40	-1.0	-58.64	330.45	2.80	-55.84
COC1=CC(C)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1OC	REAL300017950378	0	43	-1.0	-58.78	352.90	4.12	-54.66
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017950379	0	33	-2.0	-120.12	318.84	6.44	-113.68
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(Cl)C=C(Cl)C=C1[N+](=O)[O-]	REAL300017950379	1	34	-1.0	-54.65	326.70	6.71	-47.94
CC1=CC2=CC=CN=C2C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950380	0	40	-1.0	-64.70	324.83	5.73	-58.97
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300017950381	0	35	-1.0	-60.57	317.78	4.88	-55.69
CN1C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C(N)=O	REAL300017950382	0	37	-1.0	-58.35	321.60	0.18	-58.17
CC1=CC(Cl)=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950383	0	35	-1.0	-55.64	311.11	5.43	-50.21
CCOC(=O)C1CCCN1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950384	0	43	-1.0	-67.17	352.55	4.67	-62.50
CNC(=O)C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CN1C	REAL300017950385	0	40	-1.0	-58.45	343.25	1.66	-56.79
COC1=CC(C)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(C)=C1	REAL300017950386	0	42	-1.0	-52.67	333.25	4.87	-47.80
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(Cl)C=C2CCC(=O)NC2=C1	REAL300017950387	0	40	-1.0	-61.80	352.56	3.79	-58.01
COC(=O)C1=CC=C(CS(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950388	0	41	-1.0	-64.08	357.32	5.38	-58.70
COC(=O)C1CCN(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])CC1	REAL300017950389	0	43	-1.0	-50.84	341.06	3.40	-47.44
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL300017950390	0	43	-1.0	-59.17	354.61	4.13	-55.04
COC(=O)C1=CC=CC(CS(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950391	0	41	-1.0	-68.72	356.55	5.32	-63.40
CCOC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])O1	REAL300017950392	0	38	-1.0	-56.63	341.04	3.75	-52.88
CCOC(=O)C1=CC=C(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(=O)[O-])O1	REAL300017950392	1	37	-2.0	-115.46	335.29	3.51	-111.95
COC(=O)CCOC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950393	0	45	-1.0	-58.62	384.71	5.10	-53.52
COC1=CC(C)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C	REAL300017950394	0	42	-1.0	-59.24	343.96	4.95	-54.29
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C2COC(=O)C2=C1	REAL300017950395	0	36	-1.0	-60.72	317.18	4.39	-56.33
CCOC(=O)CCCS(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950396	0	40	-1.0	-67.41	340.70	4.20	-63.21
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017950397	0	35	-1.0	-59.34	316.04	6.13	-53.21
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=C(Cl)C=CC=C1C(F)(F)F	REAL300017950397	1	34	-2.0	-127.41	312.34	5.92	-121.49
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017950398	0	34	-1.0	-56.01	318.40	6.12	-49.89
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=CC=C(Br)C=C1[N+](=O)[O-]	REAL300017950398	1	33	-2.0	-121.34	315.15	5.96	-115.38
CC1=CC=CC([N+](=O)[O-])=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950399	0	37	-1.0	-70.76	316.61	6.44	-64.32
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1Br	REAL300017950400	0	34	-1.0	-50.39	322.54	5.43	-44.96
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(Br)C=CS1	REAL300017950401	0	29	-1.0	-55.64	285.88	3.76	-51.88
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=C(Br)C=CS1	REAL300017950401	1	28	-2.0	-119.82	286.19	3.38	-116.44
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC2=C1COC2=O	REAL300017950402	0	36	-1.0	-55.71	317.57	4.39	-51.32
CC1=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C2=CC=CN=C2C=C1	REAL300017950403	0	40	-1.0	-57.02	323.42	5.11	-51.91
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=CC=C(Cl)N=C1	REAL300017950404	0	34	-1.0	-62.45	313.16	3.34	-59.11
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(F)C=C2NC(=O)CCC2=C1	REAL300017950405	0	40	-1.0	-61.94	332.26	2.79	-59.15
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017950406	0	31	-1.0	-45.23	309.82	3.33	-41.90
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=CC(Br)=CN=C1Cl	REAL300017950406	1	30	-2.0	-112.18	303.12	3.09	-109.09
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL300017950407	0	34	-1.0	-54.99	298.57	4.26	-50.73
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C([N+](=O)[O-])C(Br)=C1	REAL300017950408	0	34	-1.0	-52.94	322.33	5.15	-47.79
CCOC(=O)C1=C(C)NN=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950409	0	41	-1.0	-64.29	353.67	2.72	-61.57
CCN1C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017950410	0	37	-1.0	-58.01	329.64	4.90	-53.11
CCN1C=C(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(=O)[O-])C([N+](=O)[O-])=N1	REAL300017950410	1	36	-2.0	-124.07	324.20	4.64	-119.43
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017950411	0	34	-1.0	-60.99	312.25	5.47	-55.52
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=CC=CC(F)=C1[N+](=O)[O-]	REAL300017950411	1	33	-2.0	-127.58	307.59	5.17	-122.41
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL300017950412	0	34	-1.0	-51.42	313.76	4.76	-46.66
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL300017950413	0	39	-1.0	-54.85	348.82	4.72	-50.13
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017950414	0	34	-1.0	-58.87	318.37	6.13	-52.74
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=CC(Br)=CC=C1[N+](=O)[O-]	REAL300017950414	1	33	-2.0	-124.62	315.20	5.96	-118.66
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300017950415	0	46	-1.0	-55.13	389.16	7.32	-47.81
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(F)=C1	REAL300017950416	0	40	-1.0	-63.12	347.57	0.22	-62.90
CS(=O)(=O)[N-]C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(F)=C1	REAL300017950416	1	39	-2.0	-98.38	340.63	0.39	-97.99
CCC(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950417	0	40	-1.0	-69.06	341.89	5.34	-63.72
CCOC(=O)N1CCN(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])CC1	REAL300017950418	0	45	-1.0	-46.63	355.22	2.45	-44.18
COC1=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C2=CC=C(Cl)N=C2C=C1	REAL300017950419	0	41	-1.0	-58.69	358.68	5.28	-53.41
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300017950420	0	42	-1.0	-56.16	365.40	5.59	-50.57
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN=C2NC=CC=C12	REAL300017950421	0	35	-1.0	-71.77	306.98	3.21	-68.56
CC(C)CCN(CCC(C)C)S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950422	0	54	-1.0	-60.16	411.56	6.75	-53.41
CS(=O)(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950423	0	40	-1.0	-62.85	351.47	0.74	-62.11
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=CC=CC(F)=C1	REAL300017950424	0	35	-1.0	-63.08	308.14	4.74	-58.34
CS(=O)(=O)C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1F	REAL300017950425	0	38	-1.0	-66.13	343.89	1.61	-64.52
CCOC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C2=CC=CC=C12	REAL300017950426	0	45	-1.0	-59.10	370.75	6.65	-52.45
CCOC1=CC=C(C)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950427	0	42	-1.0	-61.04	331.04	5.14	-55.90
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL300017950428	0	37	-1.0	-71.97	326.24	4.20	-67.77
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300017950429	0	39	-1.0	-57.51	339.97	5.14	-52.37
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(Br)C([N+](=O)[O-])=C1	REAL300017950430	0	34	-1.0	-58.57	323.20	5.20	-53.37
N#CC1=C(F)C=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950431	0	33	-1.0	-52.74	304.28	4.34	-48.40
CCOCCOC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950432	0	46	-1.0	-55.89	384.73	4.49	-51.40
CCCCCOC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950433	0	48	-1.0	-53.69	393.74	6.62	-47.07
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017950434	0	34	-1.0	-62.56	312.32	6.27	-56.29
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL300017950434	1	33	-2.0	-138.93	308.58	5.98	-132.95
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1F	REAL300017950435	0	38	-1.0	-56.24	337.26	4.70	-51.54
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C(Cl)C=C1Cl	REAL300017950436	0	38	-1.0	-44.14	360.31	5.61	-38.53
COC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950437	0	42	-1.0	-63.81	346.50	4.38	-59.43
COC(=O)CC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])S1	REAL300017950438	0	38	-1.0	-63.07	348.17	4.60	-58.47
COC(=O)C1=CSC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950439	0	35	-1.0	-56.78	326.86	3.67	-53.11
COC(=O)C1=CC(C)=C(C)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950440	0	44	-1.0	-66.21	365.95	6.08	-60.13
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1Cl	REAL300017950441	0	38	-1.0	-55.21	345.25	5.06	-50.15
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1C	REAL300017950442	0	41	-1.0	-53.43	348.76	5.20	-48.23
COC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950443	0	38	-1.0	-60.60	325.40	4.19	-56.41
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC2=C1CCCC2	REAL300017950444	0	42	-1.0	-57.32	333.03	6.63	-50.69
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL300017950445	0	38	-1.0	-56.94	325.41	5.81	-51.13
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN=CC(Br)=C1	REAL300017950446	0	31	-1.0	-53.18	295.93	2.82	-50.36
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL300017950447	0	36	-1.0	-53.89	334.29	5.49	-48.40
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C2COCC2=C1	REAL300017950448	0	37	-1.0	-55.89	315.14	3.31	-52.58
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN=C2NC(=O)NC(=O)C2=C1	REAL300017950449	0	37	-1.0	-56.61	328.18	-0.53	-57.14
CC(C)(C)C1=NC2=CC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C2S1	REAL300017950450	0	46	-1.0	-54.75	391.81	5.97	-48.78
COC(=O)CC1(CS(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])CC1	REAL300017950451	0	41	-1.0	-58.84	341.63	4.36	-54.48
COC(=O)C1=NC(Cl)=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950452	0	37	-1.0	-55.92	336.57	4.14	-51.78
CC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C(F)C=C1F	REAL300017950453	0	35	-1.0	-56.63	299.20	4.30	-52.33
COC1=CC(C)=C(Br)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950454	0	39	-1.0	-58.30	331.07	4.91	-53.39
CC(C)N1N=CC2=CC(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])=CC=C21	REAL300017950455	0	44	-1.0	-57.35	369.92	5.56	-51.79
CCCCCCN1C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(=O)NC1=O	REAL300017950456	0	50	-1.0	-65.86	404.66	4.44	-61.42
CCCCCCN1C=C(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(=O)[O-])C(=O)NC1=O	REAL300017950456	1	49	-2.0	-121.89	410.11	4.53	-117.36
CC1=CN(C2=CC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C2F)N=C1	REAL300017950457	0	42	-1.0	-55.44	363.18	5.89	-49.55
COC(=O)C1=CC(OC)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])S1	REAL300017950458	0	39	-1.0	-56.72	354.39	3.86	-52.86
CCS(=O)(=O)NCCS(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950459	0	39	-1.0	-64.23	340.24	-1.30	-65.53
CC1=CC(F)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1F	REAL300017950460	0	35	-1.0	-57.18	298.47	4.30	-52.88
CC1=CC(Cl)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017950461	0	37	-1.0	-59.07	339.54	5.89	-53.18
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(Br)O1	REAL300017950462	0	29	-1.0	-55.74	284.01	2.75	-52.99
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=CC=C(Br)O1	REAL300017950462	1	28	-2.0	-115.38	278.27	2.53	-112.85
CC1=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])OC2=CC=C(F)C=C12	REAL300017950463	0	38	-1.0	-56.30	327.53	5.18	-51.12
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017950464	0	29	-1.0	-52.36	305.45	4.26	-48.10
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=C(Cl)SC(Br)=C1	REAL300017950464	1	28	-2.0	-114.37	301.39	4.04	-110.33
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC2=CC(F)=CC=C2S1	REAL300017950465	0	35	-1.0	-55.64	324.13	5.50	-50.14
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300017950466	0	35	-1.0	-55.50	334.44	5.94	-49.56
CC1=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C2=CC(Cl)=CC=C2S1	REAL300017950467	0	38	-1.0	-58.70	343.91	6.90	-51.80
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CSC2=CC=C(Cl)C=C12	REAL300017950468	0	35	-1.0	-55.25	332.34	5.88	-49.37
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(Cl)C=CC2=CC=CC=C21	REAL300017950469	0	38	-1.0	-60.58	323.25	6.71	-53.87
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC2=CC=C(Cl)C=C21	REAL300017950470	0	38	-1.0	-60.28	336.57	6.86	-53.42
CN1C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C(=O)NCC(F)(F)F	REAL300017950471	0	43	-1.0	-59.02	384.26	2.98	-56.04
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CN1C	REAL300017950472	0	42	-1.0	-58.33	362.40	5.04	-53.29
CCOC(=O)C1CC2=CC(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])=CC=C2O1	REAL300017950473	0	46	-1.0	-60.00	392.63	6.27	-53.73
CS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1F	REAL300017950474	0	38	-1.0	-59.61	343.03	1.57	-58.04
CS(=O)(=O)CC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950475	0	41	-1.0	-64.84	362.59	3.38	-61.46
CN1N=CN=C1COC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950476	0	45	-1.0	-59.10	385.33	5.61	-53.49
CC1=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])SC2=CC=CC(F)=C12	REAL300017950477	0	38	-1.0	-61.53	331.44	6.18	-55.35
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CCNS(=O)(=O)C1=CC=CC=C1	REAL300017950478	0	43	-1.0	-64.24	376.39	1.01	-63.23
N#CC1=CC(F)=C(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(=O)[O-])C(F)=C1	REAL300017950479	0	32	-2.0	-120.13	304.41	4.43	-115.70
N#CC1=CC(F)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(F)=C1	REAL300017950479	1	33	-1.0	-55.98	306.71	4.70	-51.28
CC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1N(C)C	REAL300017950480	0	43	-1.0	-56.16	353.72	4.66	-51.50
CN1C(Cl)=NC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950481	0	32	-1.0	-50.21	294.46	2.97	-47.24
CC1=CC(Cl)=C([N+](=O)[O-])C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950482	0	37	-1.0	-60.80	334.94	5.97	-54.83
CSC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1Cl	REAL300017950483	0	36	-1.0	-56.34	333.14	5.50	-50.84
CN1C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])N=C1Cl	REAL300017950484	0	32	-1.0	-57.47	299.60	2.84	-54.63
N#CC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950485	0	35	-1.0	-61.56	322.40	4.74	-56.82
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL300017950486	0	44	-1.0	-59.53	379.11	6.48	-53.05
CN(C)C1=CC=C(Br)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950487	0	40	-1.0	-58.70	347.08	5.14	-53.56
CC1=NN2C=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=NC2=C1Cl	REAL300017950488	0	37	-1.0	-52.74	334.13	3.63	-49.11
COC(=O)C1=CC(Cl)=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950489	0	38	-1.0	-57.73	338.60	6.02	-51.71
CCC1=NN(C)C(CC)=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950490	0	44	-1.0	-55.03	356.10	4.51	-50.52
CCC1=NOC2=NC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C12	REAL300017950491	0	39	-1.0	-52.38	340.39	1.72	-50.66
CC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC([N+](=O)[O-])=C1F	REAL300017950492	0	37	-1.0	-56.63	332.18	5.34	-51.29
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC2=CC=C(Br)C=C2C=C1	REAL300017950493	0	38	-1.0	-55.63	346.78	6.92	-48.71
COC(=O)C1=CC(F)=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950494	0	38	-1.0	-57.64	328.27	5.57	-52.07
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN=C2NC=CC(Cl)=C12	REAL300017950495	0	35	-1.0	-74.02	316.83	3.88	-70.14
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=CC=C(Cl)C=C1Br	REAL300017950496	0	35	-1.0	-57.68	334.15	5.79	-51.89
NC(=O)COC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950497	0	40	-1.0	-76.72	342.25	1.87	-74.85
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017950498	0	31	-1.0	-42.50	305.45	3.18	-39.32
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=CN=C(Cl)C=C1Cl	REAL300017950498	1	30	-2.0	-111.31	299.31	2.99	-108.32
COC(=O)C1CCCCC1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950499	0	44	-1.0	-65.53	340.48	5.33	-60.20
COC(=O)C1(C2=CC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300017950500	0	45	-1.0	-59.04	377.96	6.66	-52.38
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN2CCCCC2=N1	REAL300017950501	0	39	-1.0	-60.27	324.85	4.05	-56.22
N#CC1=CC(Cl)=CC=C1CS(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950502	0	36	-1.0	-67.21	337.39	5.43	-61.78
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL300017950503	0	38	-1.0	-52.72	347.44	2.10	-50.62
COC1=CC(Br)=C(F)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950504	0	36	-1.0	-54.56	318.59	4.39	-50.17
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC=C1CN1C=NC=N1	REAL300017950505	0	41	-1.0	-69.19	345.55	7.85	-61.34
CCC1=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C(C(=O)OC)O1	REAL300017950506	0	41	-1.0	-59.70	358.99	4.35	-55.35
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1CCCN(C(=O)C2=CC=CC=C2)C1	REAL300017950507	0	49	-1.0	-61.48	390.23	5.69	-55.79
COC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(C)=C1F	REAL300017950508	0	39	-1.0	-55.79	329.66	4.18	-51.61
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1CCCN(C(=O)C2CCCC2)C1	REAL300017950509	0	52	-1.0	-48.29	398.73	5.56	-42.73
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1CN(C(=O)C2CCCC2)C1	REAL300017950510	0	46	-1.0	-61.34	365.90	4.02	-57.32
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1CN(C(=O)C2=CC=CC(Cl)=C2)C1	REAL300017950511	0	43	-1.0	-60.14	371.71	4.63	-55.51
COC(=O)C1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950512	0	40	-1.0	-55.00	350.07	6.18	-48.82
N#CC1(CS(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])CCCCC1	REAL300017950513	0	42	-1.0	-72.91	333.56	4.87	-68.04
CC1(CS(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])CCCCC1	REAL300017950514	0	44	-1.0	-59.59	326.22	5.47	-54.12
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC2=CC=CC=C2OCC1	REAL300017950515	0	41	-1.0	-56.24	337.48	5.43	-50.81
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN(CC(F)F)N=C1	REAL300017950516	0	35	-1.0	-57.16	317.35	2.92	-54.24
COC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1F	REAL300017950517	0	36	-1.0	-54.76	315.30	3.40	-51.36
COCCOC1=CC=C(F)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950518	0	43	-1.0	-65.53	369.25	4.13	-61.40
COCC(C)OC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950519	0	46	-1.0	-62.67	384.38	5.30	-57.37
CC(C)C1=CC=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950520	0	41	-1.0	-60.71	330.03	5.99	-54.72
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CCC1	REAL300017950521	0	46	-1.0	-60.33	394.68	7.38	-52.95
CCOC(=O)C1=C(C)C2=CC(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])=CC=C2O1	REAL300017950522	0	47	-1.0	-55.10	402.82	6.69	-48.41
CCOC(=O)C1=CC=C(C)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950523	0	44	-1.0	-66.22	371.66	6.40	-59.82
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017950524	0	32	-1.0	-46.59	315.15	5.13	-41.46
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=CC=C(Cl)C(F)=C1Cl	REAL300017950524	1	31	-2.0	-113.07	309.05	4.93	-108.14
CC1=C(Cl)SC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950525	0	32	-1.0	-54.24	307.84	4.23	-50.01
COC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(F)=C1	REAL300017950526	0	36	-1.0	-59.56	299.82	2.89	-56.67
CC1=CC=C(C)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1[N+](=O)[O-]	REAL300017950527	0	40	-1.0	-62.46	335.19	6.99	-55.47
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(CC(F)(F)F)C=C1	REAL300017950528	0	38	-1.0	-56.90	338.90	5.81	-51.09
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(C)=C1[N+](=O)[O-]	REAL300017950529	0	42	-1.0	-51.37	367.64	6.93	-44.44
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950530	0	40	-1.0	-56.63	345.08	2.25	-54.38
CN(C)C1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950531	0	40	-1.0	-56.37	329.01	4.42	-51.95
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC2=CC=CC=C2OC1	REAL300017950532	0	38	-1.0	-56.46	323.54	4.52	-51.94
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC(C(F)F)=C1	REAL300017950534	0	35	-1.0	-56.01	310.99	4.94	-51.07
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300017950535	0	35	-1.0	-52.35	333.28	5.53	-46.82
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(C(F)(F)F)C=C1F	REAL300017950536	0	35	-1.0	-55.82	309.09	4.59	-51.23
CC1=CC(Br)=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950537	0	35	-1.0	-53.73	320.19	5.28	-48.45
CCNS(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950538	0	43	-1.0	-69.35	345.45	2.35	-67.00
CSC1=CC=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950539	0	36	-1.0	-48.29	316.12	5.09	-43.20
CN(C)S(=O)(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950540	0	43	-1.0	-70.97	360.41	4.09	-66.88
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NC1CC1	REAL300017950541	0	44	-1.0	-59.36	369.78	4.02	-55.34
COC1=C(F)C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017950542	0	38	-1.0	-53.65	342.71	4.84	-48.81
COC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017950543	0	42	-1.0	-57.27	368.52	3.31	-53.96
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(N2CCOC2=O)C([N+](=O)[O-])=C1	REAL300017950544	0	43	-1.0	-69.33	377.67	5.89	-63.44
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(OC)=C1	REAL300017950545	0	42	-1.0	-58.13	346.20	4.42	-53.71
CC1=CC(F)=C(Br)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950546	0	35	-1.0	-56.33	321.26	5.60	-50.73
CC1=CC(C)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300017950547	0	40	-1.0	-62.33	340.62	6.04	-56.29
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=CC=CC2=CC=CN=C21	REAL300017950548	0	40	-1.0	-65.31	341.78	5.29	-60.02
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1CCS(=O)(=O)CC1	REAL300017950549	0	38	-1.0	-68.05	319.73	0.35	-67.70
CN1C(=O)N(C)C2=CC(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])=CC=C21	REAL300017950550	0	42	-1.0	-59.43	359.42	4.93	-54.50
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL300017950551	0	37	-1.0	-62.25	327.87	4.21	-58.04
COC1=CC(F)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(F)=C1	REAL300017950552	0	36	-1.0	-57.02	315.43	3.59	-53.43
COC1=CC(F)=C(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(=O)[O-])C(F)=C1	REAL300017950552	1	35	-2.0	-126.27	312.33	3.31	-122.96
CCOC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(C)=C1	REAL300017950553	0	42	-1.0	-57.68	345.70	5.13	-52.55
CNS(=O)(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950554	0	40	-1.0	-60.44	355.79	0.19	-60.25
COC(=O)C1=C(C)C=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950555	0	41	-1.0	-63.73	350.93	5.81	-57.92
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC=C1OC(F)F	REAL300017950556	0	36	-1.0	-56.95	299.99	3.94	-53.01
CSC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950557	0	36	-1.0	-53.82	318.10	5.05	-48.77
CCCOC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950558	0	44	-1.0	-53.07	376.03	6.41	-46.66
CCC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950559	0	42	-1.0	-59.10	354.56	3.74	-55.36
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL300017950560	0	38	-1.0	-61.10	340.73	5.68	-55.42
CCN(CC1=CC=CC=C1)S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950561	0	43	-1.0	-59.07	344.14	5.63	-53.44
CCN1C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])N=C1C	REAL300017950562	0	38	-1.0	-65.76	324.40	3.87	-61.89
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(Cl)N=C1Cl	REAL300017950563	0	31	-1.0	-45.74	302.90	3.06	-42.68
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC2=C1OCCO2	REAL300017950564	0	38	-1.0	-59.68	322.83	3.66	-56.02
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL300017950565	0	37	-1.0	-58.14	315.84	4.46	-53.68
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC2=CC=C(OC(F)F)C=C2CC1	REAL300017950566	0	44	-1.0	-59.04	371.56	6.00	-53.04
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC(F)=C1F	REAL300017950567	0	32	-1.0	-61.50	278.36	3.67	-57.83
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=CC=CC(F)=C1F	REAL300017950567	1	31	-2.0	-124.04	285.97	3.90	-120.14
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC(Br)=CC=C1F	REAL300017950568	0	32	-1.0	-56.28	291.96	4.17	-52.11
CC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C(F)(F)F	REAL300017950569	0	38	-1.0	-57.82	333.23	5.59	-52.23
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CSC(C2=CC=C(F)C=C2)=N1	REAL300017950570	0	38	-1.0	-60.00	352.46	4.77	-55.23
CC1=NN(C)C2=NC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C12	REAL300017950571	0	40	-1.0	-54.33	345.46	3.73	-50.60
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=CC=C(Br)C=C1F	REAL300017950572	0	35	-1.0	-60.66	327.33	5.38	-55.28
CC1=NOC2=NC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C12	REAL300017950573	0	36	-1.0	-56.04	318.91	0.99	-55.05
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(CCCCl)C=C1	REAL300017950574	0	41	-1.0	-57.11	359.45	6.88	-50.23
COCC1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950575	0	39	-1.0	-58.11	333.87	3.79	-54.32
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC([N+](=O)[O-])=CC=C1Br	REAL300017950576	0	34	-1.0	-59.19	324.41	5.41	-53.78
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C(C(=O)OC)S1	REAL300017950577	0	41	-1.0	-61.92	373.08	5.23	-56.69
COC(=O)C1=CC=C(F)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950578	0	38	-1.0	-61.04	329.30	5.55	-55.49
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=CC=CC=C1Cl	REAL300017950579	0	35	-1.0	-57.10	314.30	5.16	-51.94
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(N2CCCS2(=O)=O)C=C1	REAL300017950580	0	44	-1.0	-64.46	375.38	2.63	-61.83
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL300017950581	0	39	-1.0	-60.46	348.52	4.51	-55.95
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC(Br)=CC=C1Cl	REAL300017950582	0	32	-1.0	-41.03	311.62	5.11	-35.92
CN1C(=O)NC(=O)C2=CC(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])=CN=C21	REAL300017950583	0	40	-1.0	-56.82	346.85	1.49	-55.33
CC1=C(F)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950584	0	37	-2.0	-110.50	327.82	5.53	-104.97
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1Br	REAL300017950585	0	34	-2.0	-114.26	323.51	5.12	-109.14
O=C([O-])CNC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950586	0	41	-2.0	-99.20	362.83	3.18	-96.02
COC1=CC=C(C=CC(=O)[O-])C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950587	0	42	-2.0	-107.58	351.01	5.64	-101.94
COC1=CC=C(CC(=O)[O-])C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950588	0	41	-2.0	-111.03	342.26	5.06	-105.97
COC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1CC(=O)[O-]	REAL300017950589	0	41	-2.0	-117.92	357.73	4.76	-113.16
CC1=CC(C)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017950590	0	40	-2.0	-120.59	341.62	5.96	-114.63
CC1=CC(O)=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950591	0	38	-2.0	-118.33	330.82	3.37	-114.96
COC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC(C(=O)[O-])=C1OC	REAL300017950592	0	42	-2.0	-104.30	365.86	4.38	-99.92
O=C([O-])C1CC(=O)N(C2=CC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C2)C1	REAL300017950593	0	45	-2.0	-99.09	383.25	5.67	-93.42
CCOC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017950594	0	41	-2.0	-125.04	356.40	5.60	-119.44
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C(Br)S1	REAL300017950595	0	31	-2.0	-101.31	315.74	4.28	-97.03
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CS1	REAL300017950596	0	31	-2.0	-102.02	299.38	3.61	-98.41
CC1=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C(C(=O)[O-])O1	REAL300017950597	0	34	-2.0	-111.26	312.81	3.70	-107.56
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC2=C1OCCO2	REAL300017950598	0	40	-2.0	-118.46	349.85	4.34	-114.12
O=C([O-])CCCOC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1F	REAL300017950599	0	44	-2.0	-104.84	387.80	5.84	-99.00
O=C([O-])COC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1Cl	REAL300017950600	0	38	-2.0	-101.54	355.15	5.41	-96.13
CC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1OCC(=O)[O-]	REAL300017950601	0	41	-2.0	-100.77	358.74	5.56	-95.21
CC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1OCCCC(=O)[O-]	REAL300017950602	0	47	-2.0	-102.28	401.19	6.49	-95.79
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC(Cl)=C1Cl	REAL300017950603	0	34	-2.0	-96.25	335.28	5.42	-90.83
O=C([O-])C1=CC(Cl)=C(Cl)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950604	0	34	-2.0	-101.54	336.72	5.60	-95.94
O=C([O-])C1=CC(Br)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])S1	REAL300017950605	0	31	-2.0	-106.11	317.77	4.19	-101.92
CC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(C)=C1C(=O)[O-]	REAL300017950606	0	40	-2.0	-105.06	342.16	5.98	-99.08
CC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950607	0	37	-2.0	-102.90	323.46	5.38	-97.52
O=C([O-])C1=CC(Br)=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950608	0	34	-2.0	-98.41	328.90	5.18	-93.23
O=C([O-])C1=CC(F)=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950609	0	34	-2.0	-97.70	314.01	4.65	-93.05
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(Cl)=C1	REAL300017950610	0	34	-2.0	-96.45	319.35	5.17	-91.28
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1F	REAL300017950611	0	34	-2.0	-103.36	310.91	4.62	-98.74
CC1=C(Cl)C=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950612	0	37	-2.0	-111.77	336.53	5.92	-105.85
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC(Cl)=C1F	REAL300017950613	0	34	-2.0	-98.11	328.31	5.10	-93.01
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC(F)=C1Cl	REAL300017950614	0	34	-2.0	-95.68	325.95	5.02	-90.66
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1F	REAL300017950615	0	37	-2.0	-103.20	319.13	4.78	-98.42
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1F	REAL300017950616	0	41	-1.0	-57.04	360.78	5.63	-51.41
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300017950617	0	40	-1.0	-58.67	339.79	4.66	-54.01
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC(F)=CC=C1Cl	REAL300017950618	0	32	-1.0	-41.15	296.73	4.56	-36.59
CCCCN(C)C(=O)C1=CC=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950619	0	51	-1.0	-66.01	408.79	6.87	-59.14
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017950620	0	35	-1.0	-60.38	329.47	5.61	-54.77
N#CC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(Cl)=C1	REAL300017950621	0	33	-1.0	-53.82	311.72	5.00	-48.82
CC(=O)NC1=CC(F)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1Cl	REAL300017950622	0	39	-1.0	-59.53	341.55	3.10	-56.43
CC1CC2=CC(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])=CC=C2O1	REAL300017950623	0	40	-1.0	-55.12	335.89	4.64	-50.48
COC1=CC(Cl)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1Cl	REAL300017950624	0	36	-1.0	-44.33	338.53	4.43	-39.90
CCC1=CC=CC(CC)=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950625	0	44	-1.0	-56.50	337.00	7.27	-49.23
CC1=CC(S(C)(=O)=O)=C(C)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950626	0	44	-1.0	-65.60	367.07	2.93	-62.67
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CS1	REAL300017950627	0	35	-1.0	-61.26	326.60	3.68	-57.58
COC(=O)C1=CC=C(C(F)(F)F)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950628	0	41	-1.0	-61.03	361.56	6.50	-54.53
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300017950629	0	43	-1.0	-54.94	385.04	7.46	-47.48
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300017950630	0	38	-1.0	-62.09	345.23	4.75	-57.34
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300017950631	0	38	-1.0	-59.76	362.78	5.22	-54.54
COC(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1C	REAL300017950632	0	41	-1.0	-57.27	342.94	5.28	-51.99
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300017950633	0	34	-1.0	-51.00	328.66	5.31	-45.69
COC1=C(F)C=C(Br)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950634	0	36	-1.0	-51.86	335.30	4.68	-47.18
CC1=NN(C(C)C)C(C)=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950635	0	44	-1.0	-54.65	357.88	4.60	-50.05
CCOC(=O)N1CCC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])CC1	REAL300017950636	0	46	-1.0	-43.52	373.46	3.88	-39.64
CC1=NC(C2=CC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C2)=CO1	REAL300017950637	0	41	-1.0	-56.91	354.30	3.10	-53.81
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL300017950638	0	31	-1.0	-50.24	306.21	3.09	-47.15
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017950639	0	35	-1.0	-59.17	309.40	4.41	-54.76
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL300017950639	1	34	-2.0	-125.34	303.65	4.18	-121.16
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C2OCOC2=C1	REAL300017950640	0	35	-1.0	-56.05	304.86	2.68	-53.37
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C2OCCCC2=C1	REAL300017950641	0	40	-1.0	-56.55	332.88	4.64	-51.91
COC1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950642	0	36	-1.0	-44.65	319.79	3.79	-40.86
COC(=O)C1=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C2=CC=CC=C2S1	REAL300017950643	0	41	-1.0	-59.26	365.70	6.45	-52.81
COC(=O)CC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950644	0	41	-1.0	-60.72	354.86	5.48	-55.24
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1CC2=CC=CC=C2C1	REAL300017950645	0	39	-1.0	-44.56	318.24	5.70	-38.86
CC1=CC=C(N2C=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=N2)C=C1	REAL300017950646	0	42	-1.0	-55.44	361.31	5.81	-49.63
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)[C@@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017950647	0	50	-1.0	-62.83	416.82	6.08	-56.75
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)[C@H]1CCN(C(=O)OCC2=CC=CC=C2)C1	REAL300017950648	0	50	-1.0	-54.08	418.75	6.09	-47.99
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1CN(C(=O)OCC2=CC=CC=C2)C1	REAL300017950649	0	47	-1.0	-60.91	396.39	5.14	-55.77
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])S1	REAL300017950650	0	34	-1.0	-52.93	315.51	4.33	-48.60
CC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C21	REAL300017950651	0	43	-1.0	-75.66	359.63	5.14	-70.52
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC(Cl)=C1Br	REAL300017950652	0	32	-1.0	-46.76	311.45	5.19	-41.57
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(Cl)C(Br)=C1	REAL300017950653	0	32	-1.0	-53.23	314.06	5.10	-48.13
COC1=CC(C)=CC(C)=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950654	0	42	-1.0	-60.04	340.47	5.71	-54.33
CC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1C#N	REAL300017950655	0	36	-1.0	-54.90	319.09	4.91	-49.99
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1F	REAL300017950656	0	38	-1.0	-58.52	337.24	4.71	-53.81
COC1=CC=C(Cl)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950657	0	36	-1.0	-57.89	307.95	4.30	-53.59
COC1=CC=C(C)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950658	0	39	-1.0	-62.32	324.54	4.12	-58.20
N#CC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1Br	REAL300017950659	0	33	-1.0	-54.71	318.43	4.92	-49.79
COC1=CC(C)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1Cl	REAL300017950660	0	39	-1.0	-60.38	339.75	4.79	-55.59
COC(=O)C1=C(Cl)C(C)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])S1	REAL300017950661	0	38	-1.0	-39.95	347.24	4.41	-35.54
CC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1F	REAL300017950662	0	39	-1.0	-57.44	339.12	3.04	-54.40
COC1=CC(Cl)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1OC	REAL300017950663	0	40	-1.0	-47.87	351.79	3.79	-44.08
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300017950664	0	36	-1.0	-57.17	325.06	3.67	-53.50
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL300017950665	0	35	-1.0	-51.94	323.94	5.10	-46.84
CNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C	REAL300017950666	0	43	-1.0	-59.14	370.48	1.11	-58.03
CCOC(=O)C1=CC2=CC(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])=CC=C2S1	REAL300017950667	0	44	-1.0	-55.96	393.74	7.05	-48.91
N#CCC1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950668	0	36	-1.0	-63.96	321.05	5.23	-58.73
COC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(Br)=C1	REAL300017950669	0	36	-1.0	-54.94	323.78	4.06	-50.88
CS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=N1	REAL300017950670	0	37	-1.0	-59.57	335.61	-0.38	-59.95
CC1=CC2=C(C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-])OCO2	REAL300017950671	0	38	-1.0	-61.32	320.62	3.60	-57.72
COC1=C([N+](=O)[O-])C=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950672	0	38	-1.0	-54.86	330.18	5.16	-49.70
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(Cl)C=C1Cl	REAL300017950673	0	32	-1.0	-52.46	307.70	5.10	-47.36
CC1=CC(F)=CC(C)=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950674	0	38	-1.0	-50.87	311.05	5.69	-45.18
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC(Cl)=CC=C1Br	REAL300017950675	0	32	-1.0	-56.22	312.34	5.26	-50.96
COC1=CC2=C(C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-])OCC(=O)N2	REAL300017950676	0	42	-1.0	-59.64	341.98	1.02	-58.62
N#CC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])S1	REAL300017950677	0	30	-1.0	-55.36	291.25	3.56	-51.80
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC2=NSN=C21	REAL300017950678	0	33	-1.0	-62.85	290.91	2.31	-60.54
COC1=CN=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950679	0	35	-1.0	-55.97	304.19	1.51	-54.46
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC(Br)=C1F	REAL300017950680	0	32	-1.0	-60.01	292.66	4.21	-55.80
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1OC	REAL300017950681	0	42	-1.0	-56.38	360.00	4.74	-51.64
NC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950682	0	36	-1.0	-62.95	330.38	1.31	-61.64
CCOC1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950683	0	39	-1.0	-57.99	330.97	4.26	-53.73
CC1(C)CC2=CC=CC(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])=C2O1	REAL300017950684	0	43	-1.0	-63.62	341.75	5.23	-58.39
N#CC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1C(F)(F)F	REAL300017950685	0	36	-1.0	-56.53	334.60	5.21	-51.32
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C(Cl)C=C1Cl	REAL300017950686	0	34	-2.0	-102.42	334.16	5.53	-96.89
COC1=CC=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950687	0	38	-2.0	-109.63	320.18	4.29	-105.34
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1O	REAL300017950688	0	35	-2.0	-119.00	316.06	2.68	-116.32
O=C([O-])C=CC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950689	0	38	-2.0	-103.79	337.82	5.88	-97.91
O=C([O-])C1=CC=C(Br)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950690	0	34	-2.0	-112.00	324.59	5.32	-106.68
O=C([O-])CCC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950691	0	40	-2.0	-100.89	349.94	6.18	-94.71
O=C([O-])C1=CC=C(F)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950692	0	34	-2.0	-103.83	300.32	4.14	-99.69
O=C([O-])CC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950693	0	37	-2.0	-102.96	328.54	5.37	-97.59
COC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017950694	0	38	-2.0	-124.45	334.55	4.70	-119.75
O=C([O-])COC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950695	0	38	-2.0	-100.80	337.44	4.87	-95.93
O=C([O-])COC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1F	REAL300017950696	0	38	-2.0	-103.23	345.35	4.94	-98.29
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(F)=C1	REAL300017950697	0	34	-2.0	-99.74	298.74	4.16	-95.58
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1Cl	REAL300017950698	0	34	-2.0	-99.92	318.88	4.98	-94.94
CC1=CC(C(=O)[O-])=C(F)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950699	0	37	-2.0	-116.36	319.75	4.79	-111.57
O=C([O-])CCC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950700	0	42	-2.0	-101.59	370.10	6.00	-95.59
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950701	0	34	-2.0	-97.16	306.50	4.23	-92.93
O=C([O-])C1=CC(F)=C(F)C(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950701	1	33	-3.0	-185.54	314.06	4.41	-181.13
CC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC(C(=O)[O-])=C1C	REAL300017950702	0	40	-2.0	-116.80	340.48	5.65	-111.15
O=C([O-])C1=CC([N+](=O)[O-])=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950703	0	36	-2.0	-93.99	335.79	5.25	-88.74
COC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C(Cl)C=C1C(=O)[O-]	REAL300017950704	0	38	-2.0	-111.22	346.31	5.12	-106.10
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1Br	REAL300017950705	0	34	-2.0	-99.16	322.62	5.08	-94.08
CC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC(C(=O)[O-])=C1F	REAL300017950706	0	37	-2.0	-115.68	332.42	5.23	-110.45
CC1=CC(F)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017950707	0	37	-2.0	-102.79	314.86	4.69	-98.10
CC1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1Cl	REAL300017950708	0	37	-2.0	-112.04	338.06	5.74	-106.30
CC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC(C(=O)[O-])=C1Cl	REAL300017950709	0	37	-2.0	-113.33	338.81	5.55	-107.78
CC1=C(C(=O)[O-])C=C(Cl)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950710	0	37	-2.0	-96.35	334.01	5.82	-90.53
COC1=CC(Cl)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017950711	0	38	-2.0	-117.82	348.46	5.22	-112.60
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(OC(F)(F)F)=C1	REAL300017950712	0	38	-2.0	-99.00	335.62	4.73	-94.27
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C([N+](=O)[O-])=C1	REAL300017950713	0	36	-2.0	-92.75	325.17	6.06	-86.69
O=C([O-])C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])S1	REAL300017950714	0	31	-2.0	-102.16	299.51	3.69	-98.47
O=C([O-])CC1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950715	0	37	-2.0	-115.10	329.43	5.40	-109.70
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017950716	0	36	-2.0	-116.21	331.48	5.73	-110.48
CC1=CC(C)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(C)=C1CC(=O)[O-]	REAL300017950717	0	46	-2.0	-113.27	369.35	7.33	-105.94
O=C([O-])C1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1[N+](=O)[O-]	REAL300017950718	0	36	-2.0	-107.96	329.10	6.35	-101.61
CC(C)(C)C1=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C(C(=O)[O-])S1	REAL300017950719	0	43	-2.0	-108.37	357.97	6.36	-102.01
CC1=C(Cl)C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017950720	0	37	-2.0	-98.17	337.51	5.54	-92.63
CC1=C(F)C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C(=O)[O-]	REAL300017950721	0	37	-2.0	-97.33	328.81	5.15	-92.18
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC2=CC=CC=C21	REAL300017950722	0	40	-2.0	-122.72	348.57	6.71	-116.01
N#CC1=C(Cl)C=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950723	0	33	-1.0	-58.84	313.14	4.73	-54.11
CC1=CC=C(C#N)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950724	0	36	-1.0	-62.04	315.85	5.20	-56.84
COC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C(=O)N(C)C	REAL300017950725	0	46	-1.0	-60.35	382.26	3.60	-56.75
CC1CC2=CC(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])=CC(Cl)=C2O1	REAL300017950726	0	40	-1.0	-54.91	353.33	5.16	-49.75
CC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1[N+](=O)[O-]	REAL300017950727	0	37	-1.0	-52.51	323.02	5.25	-47.26
CC1=CC=C(Br)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950728	0	35	-1.0	-57.99	317.01	5.41	-52.58
COC(=O)C1=COC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950729	0	35	-1.0	-57.52	317.67	2.75	-54.77
COC(=O)C1=COC(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950729	1	34	-2.0	-122.25	313.77	2.54	-119.71
COC1=CC=CC=C1N1C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=N1	REAL300017950730	0	43	-1.0	-60.73	367.15	4.78	-55.95
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN=C2C=CSC2=C1	REAL300017950731	0	34	-1.0	-54.22	310.83	3.50	-50.72
CC(=O)N(C)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950732	0	42	-1.0	-65.26	345.53	4.27	-60.99
COC1=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])SC=C1	REAL300017950733	0	33	-1.0	-62.13	299.15	3.03	-59.10
CC(=O)NC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1C	REAL300017950734	0	42	-1.0	-62.37	352.82	3.81	-58.56
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CCCC(F)(F)F	REAL300017950735	0	34	-1.0	-63.07	303.01	3.62	-59.45
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=NOC2=CC=CC=C21	REAL300017950736	0	37	-1.0	-63.49	325.63	4.03	-59.46
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C2NC(=O)COC2=CC=C1	REAL300017950737	0	38	-1.0	-60.14	325.76	1.58	-58.56
CN1CCCC2=CC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C21	REAL300017950738	0	44	-1.0	-57.60	353.61	4.57	-53.03
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(C(F)(F)F)N=C1	REAL300017950739	0	34	-1.0	-52.73	313.55	3.24	-49.49
CC1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950740	0	35	-1.0	-44.78	311.97	5.15	-39.63
COC1=CC=CC(OC)=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950741	0	40	-1.0	-64.44	332.02	4.61	-59.83
CC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CN=C1Cl	REAL300017950742	0	34	-1.0	-53.88	309.59	3.22	-50.66
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C2NC(=O)C=CC2=C1	REAL300017950743	0	38	-1.0	-59.31	330.98	3.08	-56.23
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL300017950744	0	31	-1.0	-52.92	300.44	3.78	-49.14
CC(C)(C)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])S1	REAL300017950745	0	41	-1.0	-56.38	351.50	5.66	-50.72
CC1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1C#N	REAL300017950746	0	36	-1.0	-61.81	316.89	4.83	-56.98
COC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC(OC)=C1	REAL300017950747	0	40	-1.0	-59.44	338.58	2.65	-56.79
N#CC1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950748	0	33	-1.0	-40.90	311.09	4.88	-36.02
CN1C=NC2=CC(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])=CC=C21	REAL300017950749	0	38	-1.0	-64.85	327.39	5.36	-59.49
CC1=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017950750	0	40	-1.0	-67.62	331.65	5.90	-61.72
CCC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1CC	REAL300017950751	0	44	-1.0	-57.25	355.85	6.64	-50.61
CC1=CC([N+](=O)[O-])=CC(C)=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950752	0	40	-1.0	-49.64	332.05	6.24	-43.40
CC1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1Cl	REAL300017950753	0	35	-1.0	-44.35	307.37	5.00	-39.35
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C(C)O1	REAL300017950754	0	38	-1.0	-60.35	339.01	3.57	-56.78
CC1=C(C)SC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950755	0	35	-1.0	-57.58	312.48	4.41	-53.17
CC1=CC=CC(F)=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950756	0	35	-1.0	-61.25	298.04	5.00	-56.25
NC1=NC=C(Cl)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950757	0	33	-1.0	-54.41	301.92	1.88	-52.53
CCC1=NC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])S1	REAL300017950758	0	34	-1.0	-54.02	308.59	2.60	-51.42
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC=C1C1=CC=NO1	REAL300017950759	0	38	-1.0	-63.27	327.15	5.43	-57.84
COC(=O)C1=NSC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950760	0	34	-1.0	-57.53	311.24	2.85	-54.68
COC(=O)C1=C(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(=O)[O-])SC=N1	REAL300017950761	0	33	-2.0	-131.93	309.01	2.13	-129.80
COC(=O)C1=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])SC=N1	REAL300017950761	1	34	-1.0	-58.32	313.68	2.41	-55.91
CC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC(C)=C1F	REAL300017950762	0	38	-1.0	-54.29	326.60	5.37	-48.92
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL300017950763	0	40	-1.0	-64.98	338.41	2.45	-62.53
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)N1CCC2(CC1)OCCO2	REAL300017950764	0	43	-1.0	-56.99	339.65	2.01	-54.98
COC(=O)C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CN1C	REAL300017950765	0	39	-1.0	-63.78	340.53	4.12	-59.66
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN=CC(Cl)=C1	REAL300017950766	0	31	-1.0	-53.35	291.36	2.72	-50.63
CC1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1F	REAL300017950767	0	35	-1.0	-60.98	292.12	4.22	-56.76
CC(C)C(=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950768	0	43	-1.0	-53.72	360.36	5.86	-47.86
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=CC(Cl)=CC=C1F	REAL300017950769	0	35	-1.0	-59.66	322.73	5.27	-54.39
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=CC=C(F)C(Cl)=C1	REAL300017950770	0	35	-1.0	-62.13	324.27	5.22	-56.91
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017950771	0	32	-1.0	-60.76	293.38	4.74	-56.02
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=C(F)C=CC=C1Cl	REAL300017950771	1	31	-2.0	-125.24	289.41	4.54	-120.70
CC1=CC(F)=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950772	0	35	-1.0	-53.85	305.30	4.74	-49.11
COC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CN=C1Cl	REAL300017950773	0	35	-1.0	-52.77	320.01	1.97	-50.80
N#CC1=CC=C(F)C(CS(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950774	0	36	-1.0	-61.56	326.85	5.14	-56.42
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=N1	REAL300017950775	0	37	-1.0	-52.81	329.57	2.84	-49.97
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017950776	0	31	-1.0	-56.37	294.59	3.34	-53.03
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=C(Cl)C=CN=C1Cl	REAL300017950776	1	30	-2.0	-118.85	293.16	3.22	-115.63
COCC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950777	0	39	-1.0	-55.94	332.97	3.76	-52.18
COC1=CC(C#N)=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950778	0	37	-1.0	-58.66	313.53	4.14	-54.52
COC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950779	0	38	-1.0	-57.78	350.66	5.17	-52.61
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(=O)O2	REAL300017950780	0	35	-1.0	-57.23	322.65	2.11	-55.12
CCOC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=N1	REAL300017950781	0	38	-1.0	-52.78	327.87	1.63	-51.15
CS(=O)(=O)CC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950782	0	41	-1.0	-67.89	362.93	2.24	-65.65
CC(=O)NC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1F	REAL300017950783	0	39	-1.0	-62.13	340.81	3.04	-59.09
CC(=O)N1CCCC2=CC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C21	REAL300017950784	0	46	-1.0	-68.07	370.80	5.60	-62.47
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC2=C1OCO2	REAL300017950785	0	35	-1.0	-59.99	293.30	2.51	-57.48
CC1=CC(C(F)(F)F)=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950786	0	38	-1.0	-55.29	334.14	5.83	-49.46
COC1=CC=C(S(C)(=O)=O)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950787	0	42	-1.0	-66.16	352.31	1.24	-64.92
CC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C2CC1	REAL300017950788	0	49	-1.0	-62.11	390.59	5.99	-56.12
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C(F)(F)F	REAL300017950789	0	41	-1.0	-58.33	364.03	5.47	-52.86
CC(C)C1=CC=C(Cl)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950790	0	41	-1.0	-57.90	352.99	6.52	-51.38
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CSC2=CC=CC=C12	REAL300017950791	0	35	-1.0	-55.88	315.58	5.36	-50.52
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC(Cl)=CC=C1C(F)(F)F	REAL300017950792	0	35	-1.0	-56.75	318.73	6.00	-50.75
COCCNC(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950793	0	46	-1.0	-69.98	390.34	2.27	-67.71
CCOC(=O)C1=CC=C(OC)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950794	0	45	-1.0	-61.88	367.74	5.36	-56.52
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1C	REAL300017950795	0	44	-1.0	-55.99	372.32	6.15	-49.84
CCOC(=O)CC1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950796	0	44	-1.0	-62.72	377.62	6.42	-56.30
CNC(=O)C1=CC(Cl)=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1OC	REAL300017950797	0	43	-1.0	-58.38	375.10	3.83	-54.55
CCOC(=O)C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C(F)C=C1C	REAL300017950798	0	44	-1.0	-57.32	364.38	5.70	-51.62
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL300017950799	0	38	-1.0	-60.52	340.74	6.00	-54.52
CCOC(=O)C1=CC=C(F)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950800	0	41	-1.0	-59.99	347.27	5.12	-54.87
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC(C2=CC=CC=C2)=C1	REAL300017950801	0	42	-1.0	-60.27	353.00	7.48	-52.79
CCCNS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950802	0	46	-1.0	-57.08	397.05	1.82	-55.26
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=CC=CC=C1Br	REAL300017950803	0	35	-1.0	-56.83	317.50	5.29	-51.54
CCOC(=O)C(=O)C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CN1C	REAL300017950804	0	44	-1.0	-61.56	381.42	5.23	-56.33
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(F)C=CC=C1OC(F)(F)F	REAL300017950805	0	36	-1.0	-61.27	326.75	4.90	-56.37
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(C(F)F)C=C1	REAL300017950806	0	35	-1.0	-54.12	312.08	4.96	-49.16
CC1=NC(Cl)=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950807	0	34	-1.0	-52.01	305.64	3.37	-48.64
CC1=NC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C(Br)N1C	REAL300017950808	0	35	-1.0	-63.67	319.42	3.52	-60.15
CC1=NC(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(=O)[O-])=C(Br)N1C	REAL300017950808	1	34	-2.0	-128.71	312.56	3.29	-125.42
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN=CC([N+](=O)[O-])=C1	REAL300017950809	0	33	-1.0	-54.87	301.28	2.88	-51.99
COC(=O)C(C)(C)CS(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950810	0	40	-1.0	-57.26	327.44	3.91	-53.35
CCN(C)C(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950811	0	45	-1.0	-65.22	371.26	4.86	-60.36
COC(=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(F)=C1	REAL300017950812	0	38	-1.0	-59.03	325.07	4.25	-54.78
COC1=CC(NC(C)=O)=C(Cl)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950813	0	43	-1.0	-59.41	361.71	3.25	-56.16
CC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C(=O)OC(C)C	REAL300017950814	0	47	-1.0	-56.21	392.55	6.86	-49.35
CCCS(=O)(=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950815	0	44	-1.0	-59.31	381.57	3.25	-56.06
COC(=O)C1(CS(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])CCCC1	REAL300017950816	0	44	-1.0	-67.41	354.19	5.01	-62.40
COCC1=CC(Cl)=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950817	0	39	-1.0	-54.65	349.23	4.19	-50.46
CC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1C(F)(F)F	REAL300017950818	0	38	-1.0	-53.19	333.23	5.58	-47.61
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1	REAL300017950819	0	43	-1.0	-53.15	383.31	7.40	-45.75
COC(=O)CC1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950820	0	41	-1.0	-63.27	356.08	5.46	-57.81
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC12CCC(CC1)C2	REAL300017950821	0	42	-1.0	-60.95	326.69	5.44	-55.51
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CCC1=CC=CC=C1Br	REAL300017950822	0	38	-1.0	-59.55	340.39	5.91	-53.64
COC(=O)C1(CS(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])CCC1	REAL300017950823	0	41	-1.0	-66.17	339.19	4.35	-61.82
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(C(F)(F)F)S1	REAL300017950824	0	32	-1.0	-53.26	311.14	4.20	-49.06
COCC1=CC(C(=O)OC)=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950825	0	45	-1.0	-58.25	387.27	4.32	-53.93
CCOC(=O)C1=CC(COC)=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950826	0	48	-1.0	-58.75	410.85	5.31	-53.44
COC(=O)C1(CS(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])CCCCC1	REAL300017950827	0	47	-1.0	-67.92	365.42	5.81	-62.11
COC1=CC=CC(OC(F)(F)F)=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950828	0	40	-1.0	-62.26	348.98	5.06	-57.20
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(=O)[O-])=N1	REAL300017950829	0	33	-2.0	-133.47	300.98	2.75	-130.72
CN1C=C([N+](=O)[O-])C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=N1	REAL300017950829	1	34	-1.0	-65.47	306.69	3.03	-62.44
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CNC2=CC=CC=C12	REAL300017950830	0	36	-1.0	-62.65	299.38	3.40	-59.25
CN1C2=C(C=CC=C2)C2=C1C=CC(S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-])=C2	REAL300017950831	0	45	-1.0	-59.11	378.90	7.86	-51.25
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=CC=CC(Cl)=C1Br	REAL300017950832	0	35	-1.0	-62.08	333.43	5.75	-56.33
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=CC=CC(F)=C1Br	REAL300017950833	0	35	-1.0	-63.11	324.31	5.35	-57.76
COC1=CC=C(Br)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1F	REAL300017950834	0	36	-1.0	-63.78	327.92	4.25	-59.53
COC1=CC=C(Br)C(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(=O)[O-])=C1F	REAL300017950834	1	35	-2.0	-131.95	323.80	3.99	-127.96
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950835	0	42	-1.0	-61.21	353.08	6.31	-54.90
CC(C)(CCS(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-])C1CC1	REAL300017950836	0	44	-1.0	-60.52	342.19	5.39	-55.13
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C=CC1=CC=CC=C1Cl	REAL300017950837	0	36	-1.0	-58.72	325.72	5.63	-53.09
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CCCC1=CC=CC=C1	REAL300017950838	0	41	-1.0	-61.72	344.42	6.26	-55.46
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C(F)C(F)=C1F	REAL300017950839	0	34	-2.0	-95.05	310.49	4.22	-90.83
O=C([O-])C1=CC(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(=O)[O-])=C(F)C(F)=C1F	REAL300017950839	1	33	-3.0	-181.12	318.45	4.43	-176.69
CC1=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C(C(N)=O)O1	REAL300017950840	0	36	-1.0	-63.98	320.69	-0.39	-64.37
COC1=CC(CC(=O)[O-])=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1OC	REAL300017950841	0	45	-2.0	-104.76	371.33	5.08	-99.68
COC1=CC(C(=O)[O-])=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950842	0	38	-2.0	-101.12	321.09	4.29	-96.83
O=C([O-])C1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1F	REAL300017950843	0	34	-2.0	-117.23	298.73	4.13	-113.10
CCCC1=CC=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950844	0	41	-1.0	-57.64	331.83	6.53	-51.11
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CC1=NOC2=C1CCCC2	REAL300017950845	0	41	-1.0	-58.87	339.08	4.72	-54.15
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CSC=C1C(F)F	REAL300017950846	0	32	-1.0	-60.68	289.97	4.24	-56.44
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)CCC1=CC=CC(F)=C1	REAL300017950847	0	38	-1.0	-61.11	330.42	5.56	-55.55
CC1=NN(CC2=CC=CC=C2)C(C)=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950848	0	48	-1.0	-57.72	392.49	6.79	-50.93
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC2=CC=NC=C21	REAL300017950849	0	37	-1.0	-60.05	315.82	4.57	-55.48
CC(=O)N1CCC(C)(C)C2=CC(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])=CC=C21	REAL300017950850	0	52	-1.0	-63.22	405.70	6.46	-56.76
COC(=O)C1=CN(C)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950851	0	39	-1.0	-56.49	338.47	4.23	-52.26
CC1(C)CC(=O)NC2=CC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C21	REAL300017950852	0	46	-1.0	-57.51	374.36	4.15	-53.36
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C2CCN(C(=O)C3CC3)C2=C1	REAL300017950853	0	47	-1.0	-68.09	388.10	6.61	-61.48
CCC(=O)N1CCC2=CC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C21	REAL300017950854	0	46	-1.0	-75.76	379.94	5.96	-69.80
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN(C2CCC2)N=C1	REAL300017950855	0	39	-1.0	-57.19	329.31	3.69	-53.50
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=NN1C1CCC1	REAL300017950856	0	39	-1.0	-53.24	327.05	3.89	-49.35
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=NN1CC1CCC1	REAL300017950857	0	42	-1.0	-45.74	347.66	4.46	-41.28
O=C([O-])C1=CC(C(=O)[O-])=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950858	0	36	-3.0	-175.46	336.09	5.14	-170.32
CC1=CC(C(=O)[O-])=C(O)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950859	0	38	-2.0	-109.15	323.05	3.52	-105.63
O=C([O-])C1=CC=C([O-])C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950860	0	34	-3.0	-183.25	300.45	3.14	-180.11
O=C([O-])C1=CC=C(O)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950860	1	35	-2.0	-104.51	303.75	2.32	-102.19
O=C([O-])C1=CC=NC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950861	0	33	-2.0	-107.25	303.47	2.69	-104.56
CC1=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(C(=O)[O-])=NN1	REAL300017950862	0	34	-2.0	-133.90	298.63	2.34	-131.56
CC1=CC(F)=C(C(=O)[O-])C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950863	0	37	-2.0	-116.90	326.60	5.34	-111.56
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C(Cl)O1	REAL300017950864	0	31	-2.0	-96.79	292.75	2.99	-93.80
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300017950865	0	38	-1.0	-55.18	345.47	4.92	-50.26
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C2NC(=O)COC2=C1	REAL300017950866	0	38	-1.0	-54.86	328.65	1.26	-53.60
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=C(Br)C=CO1	REAL300017950867	0	28	-2.0	-119.72	275.77	2.47	-117.25
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(Br)C=CO1	REAL300017950867	1	29	-1.0	-57.83	277.80	2.59	-55.24
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN=C2CCCCN12	REAL300017950868	0	39	-1.0	-56.96	319.18	4.11	-52.85
COC1=C(F)C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1F	REAL300017950869	0	36	-1.0	-53.07	325.44	3.59	-49.48
COC1=CC(F)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1F	REAL300017950870	0	36	-1.0	-56.82	307.44	2.97	-53.85
CCCCCOC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C(C)C	REAL300017950871	0	57	-1.0	-56.30	453.59	8.63	-47.67
COC1=CC(C(C)C)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C	REAL300017950872	0	48	-1.0	-60.02	379.57	6.05	-53.97
CC(C)OC1=CC=C(F)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950873	0	42	-1.0	-59.04	353.39	5.37	-53.67
CCOCCOC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1C(C)C	REAL300017950874	0	55	-1.0	-58.45	444.57	6.49	-51.96
CC1=CSC(C)=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950875	0	35	-1.0	-53.32	300.15	4.65	-48.67
CC1CC2=CC=CC(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])=C2O1	REAL300017950876	0	40	-1.0	-61.75	336.78	4.61	-57.14
CC(C)(C)C1=NC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])S1	REAL300017950877	0	40	-1.0	-53.99	347.29	3.67	-50.32
N#CC1(C2=CC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300017950878	0	40	-1.0	-60.35	347.86	6.24	-54.11
COC1=C(F)C=CC(F)=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950879	0	36	-1.0	-58.71	315.38	4.67	-54.04
COC1=C(F)C=CC(F)=C1S(=O)(=O)[N-][C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950879	1	35	-2.0	-127.02	311.36	4.42	-122.60
CC1=C(Br)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C(C)S1	REAL300017950880	0	35	-1.0	-56.62	320.41	5.29	-51.33
CC1=CC(Cl)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(Br)=C1	REAL300017950881	0	35	-1.0	-56.17	321.79	5.90	-50.27
CC(=O)N1CCC(C)C2=CC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C21	REAL300017950882	0	49	-1.0	-64.40	387.86	6.12	-58.28
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(Cl)C=CC2=C1OCCO2	REAL300017950883	0	38	-1.0	-60.31	332.11	4.67	-55.64
CC(=O)N1CC(C)C2=CC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C21	REAL300017950884	0	46	-1.0	-73.02	378.36	5.65	-67.37
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CSC=C1Cl	REAL300017950885	0	29	-1.0	-45.22	285.48	3.44	-41.78
CN1N=C(Br)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950886	0	32	-1.0	-47.90	299.27	2.17	-45.73
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300017950887	0	34	-1.0	-51.83	313.02	3.15	-48.68
CC1=NN2C=CC=NC2=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950888	0	37	-1.0	-66.43	320.09	3.60	-62.83
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)N1C[C@@H]2CCC[C@@H]2C1	REAL300017950889	0	41	-1.0	-58.75	325.00	4.00	-54.75
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CNC2=CC(Br)=CC=C12	REAL300017950890	0	36	-1.0	-60.10	320.50	4.00	-56.10
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC2=NON=C2C=C1	REAL300017950891	0	33	-1.0	-50.42	293.67	2.79	-47.63
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC2=CC=CC=C2S1	REAL300017950892	0	35	-1.0	-58.44	317.64	5.51	-52.93
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CNC2=C(Br)C=CC=C12	REAL300017950893	0	36	-1.0	-58.25	320.67	4.01	-54.24
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN=C2NC=C(Cl)C=C12	REAL300017950894	0	35	-1.0	-66.32	324.18	3.73	-62.59
CN1N=C(C2CC2)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950895	0	39	-1.0	-51.49	330.00	3.76	-47.73
CC1=CC(C)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(C)=C1F	REAL300017950896	0	41	-1.0	-52.94	332.12	6.28	-46.66
COC1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1OC	REAL300017950897	0	40	-1.0	-59.56	337.38	3.85	-55.71
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL300017950898	0	41	-1.0	-64.92	347.55	1.23	-63.69
N#CC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1Br	REAL300017950899	0	33	-1.0	-55.94	318.45	4.92	-51.02
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=COC2=CC=CC=C12	REAL300017950900	0	35	-1.0	-58.22	294.02	3.72	-54.50
COC1=CC=C(F)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1OC	REAL300017950901	0	40	-1.0	-61.73	338.31	4.34	-57.39
COC(=O)C1=C(Br)OC(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950902	0	34	-2.0	-111.44	330.57	3.21	-108.23
COC(=O)C1=C(Br)OC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950902	1	35	-1.0	-54.19	338.26	3.41	-50.78
CN1C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(C2CCCC2)=N1	REAL300017950903	0	45	-1.0	-57.12	368.37	4.92	-52.20
N#CC1=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C2=CC=CC=C2S1	REAL300017950904	0	36	-1.0	-63.06	328.81	5.86	-57.20
O=C([O-])C1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CC=C1OC(F)(F)F	REAL300017950905	0	38	-2.0	-114.62	351.04	5.18	-109.44
CN1C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(C2CC2)=N1	REAL300017950906	0	39	-1.0	-50.96	333.93	3.87	-47.09
O=C([O-])[C@@H]1CCC[C@H]1NC(=O)CC1=C(Cl)C=CC=C1Cl	REAL300017950907	0	34	-1.0	-53.10	312.20	7.74	-45.36
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(OC(F)F)C=C1	REAL300017950908	0	36	-1.0	-57.35	317.15	3.61	-53.74
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CNC2=CC=C(Br)C=C12	REAL300017950909	0	36	-1.0	-63.81	320.61	4.01	-59.80
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017950910	0	35	-1.0	-61.90	308.21	3.22	-58.68
O=C([O-])[C@@H]1CCC[C@H]1[N-]S(=O)(=O)C1=C(F)C=CC2=C1OCO2	REAL300017950910	1	34	-2.0	-130.93	303.33	2.99	-127.94
CN1N=NC2=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=CC=C21	REAL300017950911	0	37	-1.0	-71.17	309.85	2.38	-68.79
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC(Cl)=CC(Cl)=C1[O-]	REAL300017950912	0	32	-2.0	-104.08	304.65	3.68	-100.40
CC1=CC(C)=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1Br	REAL300017950913	0	38	-1.0	-59.08	333.89	6.10	-52.98
CC1(C)CCCN(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C1	REAL300017950914	0	43	-1.0	-58.26	334.03	4.45	-53.81
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC2=CC(F)=CC(Cl)=C2OC1	REAL300017950915	0	38	-1.0	-53.95	347.86	5.17	-48.78
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C2C=COC2=C(F)C=C1	REAL300017950916	0	35	-1.0	-55.98	313.38	4.41	-51.57
CN1C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(C2CCC2)=N1	REAL300017950917	0	42	-1.0	-57.64	352.17	4.39	-53.25
CC(C)C1=CC=C(C(C)C)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950918	0	50	-1.0	-59.37	389.41	7.90	-51.47
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300017950919	0	38	-1.0	-53.97	350.00	5.95	-48.02
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(Cl)SC=C1	REAL300017950920	0	29	-1.0	-44.37	285.76	3.53	-40.84
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL300017950921	0	42	-1.0	-55.38	353.61	4.64	-50.74
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(C2CC2)C=CS1	REAL300017950922	0	36	-1.0	-58.07	315.31	5.20	-52.87
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC(Cl)=CC=C1OCC1CC1	REAL300017950923	0	43	-1.0	-60.67	360.08	6.66	-54.01
CC(C)(C(N)=O)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950924	0	45	-1.0	-61.46	367.70	2.43	-59.03
COC1=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C2=NC=CC=C2C=C1	REAL300017950925	0	41	-1.0	-71.01	343.69	5.22	-65.79
CCCC1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950926	0	41	-1.0	-57.70	343.19	6.28	-51.42
COC(=O)C1=NN(C)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950927	0	38	-1.0	-50.16	333.33	2.37	-47.79
N#CC1=CC=C(F)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950928	0	33	-1.0	-43.82	302.68	4.25	-39.57
CN1N=C2CCCC2=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950929	0	39	-1.0	-53.66	324.78	3.54	-50.12
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1	REAL300017950930	0	36	-1.0	-51.51	335.67	5.37	-46.14
COC(=O)C1=CC2=CC=C(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])C=C2C=C1	REAL300017950931	0	44	-1.0	-57.66	380.26	6.95	-50.71
CC(C)(C)N1N=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950932	0	41	-1.0	-52.13	323.13	3.71	-48.42
CC(C)(C)N1C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=N1	REAL300017950933	0	41	-1.0	-56.81	343.62	3.74	-53.07
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CNN=C1C1CCC1	REAL300017950934	0	39	-1.0	-56.29	329.11	3.06	-53.23
CC1=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=CN=C1C(F)(F)F	REAL300017950935	0	37	-1.0	-53.48	329.77	3.78	-49.70
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL300017950936	0	35	-1.0	-52.32	322.96	5.08	-47.24
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(CF)C=C1	REAL300017950937	0	35	-1.0	-56.03	305.89	4.85	-51.18
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=C(C(F)(F)F)SC=C1	REAL300017950938	0	32	-1.0	-54.79	297.94	4.44	-50.35
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CSC(C(F)(F)F)=C1	REAL300017950939	0	32	-1.0	-52.77	311.33	4.13	-48.64
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)N1CCC(F)(F)CC1	REAL300017950940	0	37	-1.0	-55.32	308.87	3.33	-51.99
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(C(F)(F)F)C(Cl)=C1	REAL300017950941	0	35	-1.0	-51.81	331.51	5.45	-46.36
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC=C1C(F)F	REAL300017950942	0	35	-1.0	-65.04	297.83	5.40	-59.64
CCCC(=O)C1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950943	0	43	-1.0	-68.81	363.38	6.10	-62.71
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC2=CC=CC=C2CCC1	REAL300017950944	0	43	-1.0	-58.37	349.27	7.07	-51.30
CC1(C)OC(=O)C2=CC(S(=O)(=O)N[C@@H]3CCC[C@H]3C(=O)[O-])=CC=C21	REAL300017950945	0	42	-1.0	-65.87	359.36	5.70	-60.17
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300017950946	0	38	-1.0	-55.40	342.06	5.07	-50.33
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)N1CC2=CC=CC=C2C1	REAL300017950947	0	38	-1.0	-56.40	320.00	4.40	-52.00
N#CC1=CC=C(OC(F)F)C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950948	0	37	-1.0	-54.52	319.78	4.31	-50.21
COC(F)(F)C(F)(F)C1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950949	0	42	-1.0	-53.26	374.10	4.80	-48.46
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(N2C(=O)CCC2=O)N=C1	REAL300017950950	0	41	-1.0	-62.60	352.95	3.98	-58.62
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CSC=C1C(F)(F)F	REAL300017950951	0	32	-1.0	-55.65	295.15	4.30	-51.35
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=CC(C2CC2)=C1	REAL300017950952	0	39	-1.0	-57.84	328.35	6.11	-51.73
COC1=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=CS1	REAL300017950953	0	33	-1.0	-59.58	287.49	2.50	-57.08
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC(F)=CC=C1C(F)(F)F	REAL300017950954	0	35	-1.0	-57.30	308.38	5.54	-51.76
COC(=O)C1=C(C)SC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950955	0	38	-1.0	-54.69	343.85	4.32	-50.37
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=C(C2CC2)C=C1F	REAL300017950956	0	39	-1.0	-59.20	319.58	5.70	-53.50
O=C([O-])[C@@H]1CCC[C@H]1NS(=O)(=O)C1=CC=NN1C1CCCC1	REAL300017950957	0	42	-1.0	-52.18	338.37	4.47	-47.71
CCC(C)N1N=CC=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950958	0	41	-1.0	-51.90	330.56	3.66	-48.24
CNC(=O)NC1=CC=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C=C1	REAL300017950959	0	41	-1.0	-59.83	349.12	1.55	-58.28
CS(=O)(=O)C1=CSC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950960	0	35	-1.0	-64.91	332.73	0.50	-64.41
CN(C1CCCCCC1)S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950961	0	46	-1.0	-55.89	341.04	4.75	-51.14
COC1=CC(F)=C(F)C=C1S(=O)(=O)N[C@@H]1CCC[C@H]1C(=O)[O-]	REAL300017950962	0	36	-1.0	-54.69	304.28	3.84	-50.85
CN1C=C(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])C(C2CCOCC2)=N1	REAL300017950963	0	46	-1.0	-58.64	376.65	3.10	-55.54
CC(F)(F)C1=CC=CC(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])=C1	REAL300017950964	0	38	-1.0	-55.80	332.35	5.54	-50.26
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CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CC=C1F	REAL300017975879	0	36	0.0	-32.98	318.84	10.16	-22.82
O=C([O-])C([NH2+]CC1=C2NC=CC2=CC=C1)C1=CC=C(Cl)C=C1	REAL300017975880	0	37	0.0	-29.80	323.50	9.47	-20.33
O=C([O-])C(NCC1=CSC([N+](=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300017975881	0	31	-1.0	-44.30	311.79	8.15	-36.15
O=C([O-])C([NH2+]CC1=CSC([N+](=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300017975881	1	32	0.0	-42.52	312.17	9.26	-33.26
CC(C)CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300017975882	0	45	0.0	-29.99	371.97	12.12	-17.87
CC1=CC=C(C2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)=C2)C=C1	REAL300017975883	0	46	0.0	-32.94	387.73	13.54	-19.40
CC1=CC(C)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300017975884	0	39	0.0	-30.29	334.92	10.78	-19.51
COC1=CC=C(Br)C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300017975885	0	37	0.0	-26.33	335.71	9.30	-17.03
COC1=CC=C(Br)C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300017975885	1	36	-1.0	-48.65	337.98	8.34	-40.31
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1[N+](=O)[O-]	REAL300017975886	0	39	0.0	-46.76	347.64	10.20	-36.56
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1[N+](=O)[O-]	REAL300017975886	1	38	-1.0	-50.59	347.27	9.09	-41.50
O=C([O-])C([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1=CC=C(Cl)C=C1	REAL300017975887	0	33	0.0	-32.31	325.57	10.47	-21.84
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300017975888	0	46	0.0	-30.53	386.25	13.48	-17.05
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)F)=C1)C1=CC=C(Cl)C=C1	REAL300017975889	0	37	0.0	-32.75	329.46	8.98	-23.77
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1OCC	REAL300017975890	0	47	0.0	-33.50	392.65	10.44	-23.06
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300017975891	0	45	0.0	-27.96	340.34	10.75	-17.21
O=C([O-])C([NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1)C1=CC=C(Cl)C=C1	REAL300017975892	0	36	0.0	-33.70	344.01	10.87	-22.83
O=C([O-])C([NH2+]CC1=CC=C(F)C=C1Br)C1=CC=C(Cl)C=C1	REAL300017975893	0	33	0.0	-31.98	312.19	10.02	-21.96
O=C([O-])C(NCC1=CC=C(F)C=C1Br)C1=CC=C(Cl)C=C1	REAL300017975893	1	32	-1.0	-42.72	316.03	9.04	-33.68
O=C([O-])C([NH2+]CC1=CC=C2OC(F)(F)OC2=C1)C1=CC=C(Cl)C=C1	REAL300017975894	0	36	0.0	-38.33	329.79	8.50	-29.83
O=C([O-])C([NH2+]CC1=CC=NC2=CC=CC=C12)C1=CC=C(Cl)C=C1	REAL300017975895	0	38	0.0	-33.26	323.36	9.57	-23.69
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=C(Cl)C=C1	REAL300017975896	0	37	0.0	-31.49	338.12	9.26	-22.23
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300017975897	0	39	0.0	-40.01	352.83	6.99	-33.02
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300017975898	0	47	0.0	-33.01	399.04	12.49	-20.52
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300017975899	0	46	0.0	-32.85	378.85	10.79	-22.06
O=C([O-])C([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=CC=C(Cl)C=C1	REAL300017975900	0	40	0.0	-34.51	351.99	11.76	-22.75
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1)C1=CC=C(Cl)C=C1	REAL300017975901	0	43	0.0	-32.82	381.76	13.37	-19.45
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1)C1=CC=C(Cl)C=C1	REAL300017975902	0	43	0.0	-32.90	383.06	13.39	-19.51
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)S1	REAL300017975903	0	35	-1.0	-42.23	325.21	9.06	-33.17
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)S1	REAL300017975903	1	36	0.0	-27.86	324.41	10.11	-17.75
CN1C2=CC=CC=C2N=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300017975904	0	38	-1.0	-50.96	338.03	8.73	-42.23
O=C([O-])C([NH2+]CC1=CC=C2OCCC2=C1)C1=CC=C(Cl)C=C1	REAL300017975905	0	38	0.0	-32.97	328.01	9.29	-23.68
O=C([O-])C([NH2+]CC1=CSC(Br)=C1)C1=CC=C(Cl)C=C1	REAL300017975906	0	30	0.0	-30.50	303.77	9.14	-21.36
O=C([O-])C(NCC1=CSC(Br)=C1)C1=CC=C(Cl)C=C1	REAL300017975906	1	29	-1.0	-39.21	302.33	8.03	-31.18
O=C([O-])C([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1=CC=C(Cl)C=C1	REAL300017975907	0	44	0.0	-34.35	366.04	9.37	-24.98
CS(=O)(=O)NC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300017975908	0	41	0.0	-40.18	365.70	6.17	-34.01
O=C([O-])C([NH2+]CC1=C2C=CNC2=CC=C1)C1=CC=C(Cl)C=C1	REAL300017975909	0	37	0.0	-30.66	320.93	9.42	-21.24
O=C([O-])C([NH2+]CC1=CC=C2C=CNC2=C1)C1=CC=C(Cl)C=C1	REAL300017975910	0	37	0.0	-31.92	321.56	9.43	-22.49
CC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300017975911	0	36	0.0	-26.54	312.26	9.82	-16.72
O=C([O-])C([NH2+]CC1=CC=CC2=C1OC(F)(F)O2)C1=CC=C(Cl)C=C1	REAL300017975912	0	36	0.0	-39.29	330.39	8.52	-30.77
O=C([O-])C(NCC1=CC=CC2=C1OC(F)(F)O2)C1=CC=C(Cl)C=C1	REAL300017975912	1	35	-1.0	-55.39	332.76	7.49	-47.90
CC1(C)CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)=CC=C2O1	REAL300017975913	0	47	0.0	-31.15	380.83	11.23	-19.92
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300017975914	0	48	0.0	-29.20	367.05	12.29	-16.91
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1=CC=C(Cl)C=C1	REAL300017975915	0	42	0.0	-32.77	359.41	11.04	-21.73
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1=CC=C(Cl)C=C1	REAL300017975916	0	42	0.0	-34.65	359.61	11.06	-23.59
C[NH+]1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C=C2)CC1	REAL300017975917	0	51	1.0	-67.89	402.91	10.52	-57.37
CN1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C=C2)CC1	REAL300017975917	1	50	0.0	-31.80	401.33	8.17	-23.63
O=C([O-])C([NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1)C1=CC=C(Cl)C=C1	REAL300017975918	0	42	0.0	-36.08	373.55	7.97	-28.11
O=C([O-])C([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1=CC=C(Cl)C=C1	REAL300017975919	0	43	0.0	-35.65	350.00	7.21	-28.44
O=C([O-])C([NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1)C1=CC=C(Cl)C=C1	REAL300017975920	0	48	0.0	-31.45	400.12	10.51	-20.94
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=C2Cl)CC1)C1=CC=C(Cl)C=C1	REAL300017975921	0	48	0.0	-30.61	400.41	10.61	-20.00
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=N2)CC1)C1=CC=C(Cl)C=C1	REAL300017975922	0	47	0.0	-31.67	377.68	8.11	-23.56
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC=C(Cl)C=C1	REAL300017975923	0	40	0.0	-33.83	355.44	10.68	-23.15
O=C([O-])C(NCC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC=C(Cl)C=C1	REAL300017975923	1	39	-1.0	-41.81	355.92	9.63	-32.18
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=CC=C(Cl)C=C1	REAL300017975924	0	40	0.0	-33.42	365.75	11.13	-22.29
O=C([O-])C(NCC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=CC=C(Cl)C=C1	REAL300017975924	1	39	-1.0	-42.30	367.31	10.08	-32.22
CC(C)(C)N1C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=N1	REAL300017975925	0	42	0.0	-31.47	354.87	9.28	-22.19
CC(C)(C)N1C=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)C=N1	REAL300017975925	1	41	-1.0	-43.35	353.44	8.16	-35.19
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)C1=CC=C(Cl)C=C1	REAL300017975926	0	40	0.0	-35.47	361.75	10.12	-25.35
O=C([O-])C([NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1)C1=CC=C(Cl)C=C1	REAL300017975927	0	53	1.0	-66.89	422.61	12.40	-54.49
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1)C1=CC=C(Cl)C=C1	REAL300017975928	0	40	0.0	-34.97	376.69	12.75	-22.22
O=C([O-])C([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1=CC=C(Cl)C=C1	REAL300017975929	0	43	0.0	-35.25	359.82	9.31	-25.94
O=C([O-])C(NCC1=CN=C(N2CCCC2)N=C1)C1=CC=C(Cl)C=C1	REAL300017975929	1	42	-1.0	-46.70	362.22	8.29	-38.41
O=C([O-])C([NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1)C1=CC=C(Cl)C=C1	REAL300017975930	0	46	0.0	-36.41	398.28	10.97	-25.44
O=C([O-])C([NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1)C1=CC=C(Cl)C=C1	REAL300017975931	0	46	0.0	-33.17	396.15	11.05	-22.12
C[NH+](C)CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300017975932	0	49	1.0	-67.57	400.38	11.14	-56.43
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300017975933	0	44	0.0	-31.91	377.10	8.96	-22.95
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1Cl	REAL300017975934	0	37	0.0	-31.84	335.72	9.25	-22.59
O=C([O-])C([NH2+]CC1=CC2=CC(Cl)=CC(Cl)=C2OC1)C1=CC=C(Cl)C=C1	REAL300017975935	0	39	0.0	-33.17	369.71	10.98	-22.19
O=C([O-])C(NCC1=CSC(C2=CC=CC=N2)=N1)C1=CC=C(Cl)C=C1	REAL300017975936	0	37	-1.0	-50.05	352.03	7.26	-42.79
COC1=NC=C(Br)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300017975937	0	36	0.0	-32.12	339.19	6.84	-25.28
COC1=NC=C(Br)C=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300017975937	1	35	-1.0	-41.52	338.03	5.68	-35.84
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300017975938	0	36	0.0	-34.31	317.86	6.23	-28.08
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300017975938	1	35	-1.0	-52.22	319.22	5.16	-47.06
O=C([O-])C([NH2+]CC1=CC=C(Br)C=N1)C1=CC=C(Cl)C=C1	REAL300017975939	0	32	0.0	-27.85	308.43	8.23	-19.62
O=C([O-])C(NCC1=CC=C(Br)C=N1)C1=CC=C(Cl)C=C1	REAL300017975939	1	31	-1.0	-40.45	307.91	7.15	-33.30
O=C([O-])C(NCC1=CN=C(N2CCOCC2)S1)C1=CC=C(Cl)C=C1	REAL300017975940	0	41	-1.0	-43.24	365.43	5.66	-37.58
O=C([O-])C([NH2+]CC1=CC=CC2=NC=CC=C12)C1=CC=C(Cl)C=C1	REAL300017975941	0	38	0.0	-33.19	324.85	9.63	-23.56
O=C([O-])C([NH2+]CC1=CC=CC(OCC(F)(F)F)=C1)C1=CC=C(Cl)C=C1	REAL300017975942	0	40	0.0	-32.54	363.05	10.15	-22.39
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCO2)C1=CC=C(Cl)C=C1	REAL300017975943	0	39	0.0	-33.08	335.07	8.67	-24.41
O=C([O-])C(NCC1=CC=CC2=C1OCCO2)C1=CC=C(Cl)C=C1	REAL300017975943	1	38	-1.0	-51.46	336.32	7.64	-43.82
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCCO2)C1=CC=C(Cl)C=C1	REAL300017975944	0	42	0.0	-27.60	352.40	9.42	-18.18
O=C([O-])C(NCC1=CC=CC2=C1OCCCO2)C1=CC=C(Cl)C=C1	REAL300017975944	1	41	-1.0	-45.28	353.56	8.32	-36.96
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)C1=CC=C(Cl)C=C1	REAL300017975945	0	40	0.0	-32.10	351.56	11.69	-20.41
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Br)=C2)C1)C1=CC=C(Cl)C=C1	REAL300017975946	0	40	0.0	-31.94	356.12	11.80	-20.14
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C1=CC=C(Cl)C=C1	REAL300017975947	0	40	0.0	-32.16	349.80	11.60	-20.56
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=C(Cl)C=C1	REAL300017975948	0	41	0.0	-35.76	359.98	10.71	-25.05
O=C([O-])C(NCC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=C(Cl)C=C1	REAL300017975948	1	40	-1.0	-47.26	362.32	9.70	-37.56
O=C([O-])C([NH2+]CC1=CN=C(N2CCOCC2)N=C1)C1=CC=C(Cl)C=C1	REAL300017975949	0	44	0.0	-35.73	368.35	7.78	-27.95
O=C([O-])C(NCC1=CN=C(N2CCOCC2)N=C1)C1=CC=C(Cl)C=C1	REAL300017975949	1	43	-1.0	-46.32	371.31	6.80	-39.52
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300017975950	0	43	0.0	-30.00	364.97	10.49	-19.51
C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300017975951	0	42	0.0	-32.72	369.46	10.98	-21.74
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=CS1)C1=CC=C(Cl)C=C1	REAL300017975952	0	39	-1.0	-43.37	356.72	10.92	-32.45
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=CS1)C1=CC=C(Cl)C=C1	REAL300017975952	1	40	0.0	-30.19	356.86	12.01	-18.18
O=C([O-])C([NH2+]CC1=CC=C(F)C(C2=CC=CS2)=C1)C1=CC=C(Cl)C=C1	REAL300017975953	0	40	0.0	-32.20	366.90	12.18	-20.02
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C=NC2=NN1	REAL300017975954	0	38	0.0	-44.84	335.18	7.97	-36.87
O=C([O-])C([NH2+]CC1=CC=CC(OC2CCCC2)=C1)C1=CC=C(Cl)C=C1	REAL300017975955	0	47	0.0	-29.36	384.92	11.62	-17.74
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)S1	REAL300017975956	0	34	-1.0	-46.54	321.38	7.12	-39.42
O=C([O-])C([NH2+]CC1=CN=C2C=CC=CN12)C1=CC=C(Cl)C=C1	REAL300017975957	0	36	0.0	-36.32	318.98	9.89	-26.43
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)S1	REAL300017975958	0	36	-1.0	-45.24	333.37	7.27	-37.97
CC(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300017975959	0	43	0.0	-30.10	361.40	10.31	-19.79
CC1=CC=C(C2=NC(CNC(C(=O)[O-])C3=CC=C(Cl)C=C3)=CS2)C=C1	REAL300017975960	0	41	-1.0	-45.17	378.01	9.81	-35.36
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COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CC=C1SC	REAL300017975988	0	41	0.0	-33.84	361.03	9.81	-24.03
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CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300017975995	0	45	0.0	-33.24	365.27	12.13	-21.11
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C=CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1Cl	REAL300017975999	0	41	0.0	-32.30	372.40	10.82	-21.48
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CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC(Cl)=CC=C2[N+](=O)[O-])C=C1	REAL300017999863	0	40	-1.0	-53.53	345.08	10.48	-43.05
CC(C)(C(=O)[O-])C1=CC=C(NC2CC(C)(C)CC(C)(C)C2)C=C1	REAL300017999864	0	53	-1.0	-47.27	380.62	10.83	-36.44
CC(C)(C(=O)[O-])C1=CC=C(NC2CCC3=CC(Br)=CC=C3C2)C=C1	REAL300017999865	0	45	-1.0	-48.19	368.57	11.65	-36.54
CC(CCC1=CNC2=CC=CC=C12)NC1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300017999866	0	51	-1.0	-51.29	399.83	11.73	-39.56
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CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=C(C3=CC=CS3)C=C2)C=C1	REAL300017999868	0	45	-1.0	-49.28	375.75	11.96	-37.32
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC3=CC=CC=C3S2)C=C1	REAL300017999869	0	41	-1.0	-50.12	345.77	10.87	-39.25
CC(C)OC1=CC=C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)C=C1	REAL300017999870	0	48	-1.0	-49.17	377.66	10.19	-38.98
CCCCCCCOC1=CC=C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)C=C1	REAL300017999871	0	60	-1.0	-48.28	465.48	13.45	-34.83
CC(CNC1=CC=C(C(C)(C)C(=O)[O-])C=C1)CC1=CC=C(C(C)(C)C)C=C1	REAL300017999872	0	59	-1.0	-47.98	440.64	13.71	-34.27
CC1=CC(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)=CC=C1F	REAL300017999873	0	41	-1.0	-48.38	335.10	10.04	-38.34
CC(C)(C(=O)[O-])C1=CC=C(NCC2=C3NC=CC3=CC=C2)C=C1	REAL300017999874	0	42	-1.0	-49.48	337.99	9.30	-40.18
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CSC([N+](=O)[O-])=C2)C=C1	REAL300017999875	0	37	-1.0	-51.66	328.43	9.13	-42.53
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=CC=C2N2CCOCC2)C=C1	REAL300017999876	0	51	-1.0	-48.60	393.28	8.70	-39.90
CC(C)CC1=CC=C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)C=C1	REAL300017999877	0	50	-1.0	-47.89	389.59	12.02	-35.87
CC1=CC=C(C2=CC=CC(CNC3=CC=C(C(C)(C)C(=O)[O-])C=C3)=C2)C=C1	REAL300017999878	0	51	-1.0	-50.32	404.00	13.43	-36.89
COC1=CC=C(Br)C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)=C1	REAL300017999879	0	42	-1.0	-49.91	356.11	9.20	-40.71
COC1=CC=C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)C=C1[N+](=O)[O-]	REAL300017999880	0	44	-1.0	-56.95	362.16	10.04	-46.91
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC(Cl)=CC(Cl)=C2)C=C1	REAL300017999881	0	38	-1.0	-47.29	340.10	10.31	-36.98
CC1=CC=CC=C1C1=CC=CC(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)=C1	REAL300017999882	0	51	-1.0	-50.05	404.45	13.43	-36.62
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=CC(OC(F)F)=C2)C=C1	REAL300017999883	0	42	-1.0	-50.59	345.89	8.88	-41.71
CCOC1=CC=C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)C=C1OCC	REAL300017999884	0	52	-1.0	-51.04	410.84	10.37	-40.67
CC(C)C1CCC(NC2=CC=C(C(C)(C)C(=O)[O-])C=C2)CC1	REAL300017999885	0	50	-1.0	-47.58	365.08	10.65	-36.93
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=C(Cl)C(C(F)(F)F)=C2)C=C1	REAL300017999886	0	41	-1.0	-48.87	358.53	10.71	-38.16
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=C(F)C=C2Br)C=C1	REAL300017999887	0	38	-1.0	-49.47	333.03	9.97	-39.50
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=C3OC(F)(F)OC3=C2)C=C1	REAL300017999888	0	41	-1.0	-50.07	347.99	8.44	-41.63
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=NC3=CC=CC=C23)C=C1	REAL300017999889	0	43	-1.0	-50.29	344.80	9.53	-40.76
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=CC(OC(F)(F)F)=C2)C=C1	REAL300017999890	0	42	-1.0	-48.24	352.63	9.09	-39.15
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=C(S(C)(=O)=O)C=C2)C=C1	REAL300017999891	0	44	-1.0	-56.70	367.33	6.82	-49.88
COC1=CC=CC=C1C1=CC=C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)C=C1	REAL300017999892	0	52	-1.0	-51.09	416.60	12.40	-38.69
CC(CCOCC1=CC=CC=C1)NC1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300017999893	0	51	-1.0	-49.90	403.70	10.99	-38.91
CC(C)(C(=O)[O-])C1=CC=C(NC2CC(C3=CC=C(Cl)C=C3)C2)C=C1	REAL300017999894	0	45	-1.0	-49.27	368.30	11.74	-37.53
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)C=C1	REAL300017999895	0	48	-1.0	-49.11	399.33	13.27	-35.84
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)C=C1	REAL300017999896	0	48	-1.0	-49.75	399.32	13.27	-36.48
COC1=CC=C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)C2=CC=CC=C12	REAL300017999897	0	48	-1.0	-50.41	379.58	10.80	-39.61
CCC1=CC=C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)S1	REAL300017999898	0	41	-1.0	-47.86	340.23	9.96	-37.90
CN1C2=CC=CC=C2N=C1CNC1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300017999899	0	44	-1.0	-52.83	354.80	9.66	-43.17
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=C3OCCC3=C2)C=C1	REAL300017999900	0	43	-1.0	-50.16	344.28	9.18	-40.98
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CSC(Br)=C2)C=C1	REAL300017999901	0	35	-1.0	-47.23	318.29	8.97	-38.26
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=CC=C2OCC2=CC=NC=C2)C=C1	REAL300017999902	0	51	-1.0	-52.29	411.71	10.84	-41.45
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=CC=C2OCC2=CC=CN=C2)C=C1	REAL300017999903	0	51	-1.0	-51.82	411.67	10.83	-40.99
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=C(N3CCCC3)N=C2)C=C1	REAL300017999904	0	49	-1.0	-50.26	380.56	9.21	-41.05
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=C(N3CCCC3)[NH+]=C2)C=C1	REAL300017999904	1	50	0.0	-66.45	383.06	9.35	-57.10
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=CC(NS(C)(=O)=O)=C2)C=C1	REAL300017999905	0	46	-1.0	-54.12	380.22	6.01	-48.11
CC(C)(C(=O)[O-])C1=CC=C(NCC2=C3C=CNC3=CC=C2)C=C1	REAL300017999906	0	42	-1.0	-50.87	337.81	9.32	-41.55
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=C3C=CNC3=C2)C=C1	REAL300017999907	0	42	-1.0	-50.95	338.00	9.32	-41.63
CC(CC1=CC=CS1)NC1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300017999908	0	41	-1.0	-49.37	338.88	9.96	-39.41
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=CC3=C2OC(F)(F)O3)C=C1	REAL300017999909	0	41	-1.0	-51.63	347.98	8.43	-43.20
CC1=CC(F)=CC=C1CNC1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300017999910	0	41	-1.0	-47.81	330.17	10.08	-37.73
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=C3OC(C)(C)CCC3=C2)C=C1	REAL300017999911	0	52	-1.0	-49.74	399.02	11.16	-38.58
CC(CC(C)(C)C1=CC=CC=C1)NC1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300017999912	0	53	-1.0	-49.39	391.10	12.83	-36.56
CN(C)C1=CC=CC=C1CNC1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300017999913	0	46	-1.0	-48.45	361.86	9.17	-39.28
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=CC(C3=CC=CN=C3)=C2)C=C1	REAL300017999914	0	47	-1.0	-51.58	375.86	10.94	-40.64
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=CC(C3=CC=NC=C3)=C2)C=C1	REAL300017999915	0	47	-1.0	-51.33	377.80	11.00	-40.33
C[NH+]1CCN(C2=CC=C(CNC3=CC=C(C(C)(C)C(=O)[O-])C=C3)C=C2)CC1	REAL300017999916	0	56	0.0	-76.40	420.51	10.43	-65.97
CN1CCN(C2=CC=C(CNC3=CC=C(C(C)(C)C(=O)[O-])C=C3)C=C2)CC1	REAL300017999916	1	55	-1.0	-48.59	415.85	8.01	-40.58
CC1=NN(C)C(N2CCOCC2)=C1CNC1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300017999917	0	54	-1.0	-50.21	409.84	7.17	-43.04
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=C(OC3=CN=CC=N3)C=C2)C=C1	REAL300017999918	0	47	-1.0	-51.48	387.97	7.78	-43.70
CC(C)(C(=O)[O-])C1=CC=C(NC2CCN(C3=CN=CC=N3)CC2)C=C1	REAL300017999919	0	48	-1.0	-51.08	370.23	7.36	-43.72
CC(C)(C(=O)[O-])C1=CC=C(NC2CC[NH+](CC3=CC=C(Cl)C=C3)CC2)C=C1	REAL300017999920	0	54	0.0	-81.98	421.61	12.86	-69.12
CC(C)(C(=O)[O-])C1=CC=C(NC2CCN(CC3=CC=C(Cl)C=C3)CC2)C=C1	REAL300017999920	1	53	-1.0	-48.78	419.04	10.60	-38.18
CC(C)(C(=O)[O-])C1=CC=C(NC2CC[NH+](CC3=CC=CC=C3Cl)CC2)C=C1	REAL300017999921	0	54	0.0	-74.86	418.18	12.78	-62.08
CC(C)(C(=O)[O-])C1=CC=C(NC2CCN(CC3=CC=CC=C3Cl)CC2)C=C1	REAL300017999921	1	53	-1.0	-49.45	417.76	10.55	-38.90
CC(C)(C(=O)[O-])C1=CC=C(NC2CC[NH+](CC3=CC=CC=N3)CC2)C=C1	REAL300017999922	0	53	0.0	-76.33	400.42	10.51	-65.82
CC(C)(C(=O)[O-])C1=CC=C(NC2CCN(CC3=CC=CC=N3)CC2)C=C1	REAL300017999922	1	52	-1.0	-50.97	395.14	8.42	-42.55
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CN(C3=CC=C(F)C=C3)N=C2)C=C1	REAL300017999923	0	45	-1.0	-51.06	371.88	10.57	-40.49
CC1=NN(C2=CC=C(Cl)C=C2)C(C)=C1CNC1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300017999924	0	51	-1.0	-51.22	420.46	11.92	-39.30
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CN(C3=CC=C(Cl)C=C3)N=C2)C=C1	REAL300017999925	0	45	-1.0	-50.72	382.20	11.02	-39.70
CC1=NN(C2=CC=C(F)C=C2F)C(C)=C1CNC1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300017999926	0	51	-1.0	-52.28	417.62	11.65	-40.63
CC(C)(C)N1C=C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)C=N1	REAL300017999927	0	47	-1.0	-50.61	371.15	9.15	-41.46
CN(C1=CC=CC=C1CNC1=CC=C(C(C)(C)C(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300017999928	0	62	0.0	-73.04	457.59	12.05	-60.99
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=C(OCC(F)(F)F)C=C2)C=C1	REAL300017999929	0	45	-1.0	-50.04	377.56	9.99	-40.05
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=C1	REAL300017999930	0	58	0.0	-73.84	438.42	12.27	-61.57
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC(Cl)=CC=C2OC(F)F)C=C1	REAL300017999931	0	42	-1.0	-49.26	363.30	9.47	-39.79
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=C(C3=CC=CC(Cl)=C3)S2)C=C1	REAL300017999932	0	45	-1.0	-50.29	391.21	12.58	-37.71
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CNN=C2C2=CC=C3OCOC3=C2)C=C1	REAL300017999933	0	48	-1.0	-53.49	386.27	8.47	-45.02
COC1=CC=CC(C2=NNC=C2CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)=C1	REAL300017999934	0	49	-1.0	-53.29	391.45	9.14	-44.15
COC1=CC(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)=CC=C1OCC(F)(F)F	REAL300017999935	0	49	-1.0	-52.26	406.81	9.88	-42.38
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CN=C(N3CCCC3)N=C2)C=C1	REAL300017999936	0	48	-1.0	-51.75	377.41	9.22	-42.53
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=C(OCC3=CC=NC=C3)C=C2)C=C1	REAL300017999937	0	51	-1.0	-51.40	414.53	10.87	-40.53
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=CC(OCC3=CC=CC=N3)=C2)C=C1	REAL300017999938	0	51	-1.0	-51.15	410.67	10.89	-40.26
C[NH+](C)CCOC1=CC=C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)C=C1	REAL300017999939	0	54	0.0	-74.65	416.63	11.02	-63.63
CC(C)C1=NN(C)C=C1CNC1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300017999940	0	47	-1.0	-50.65	371.84	8.93	-41.72
COCCOC1=CC=CC(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)=C1	REAL300017999941	0	49	-1.0	-52.47	391.62	8.80	-43.67
COC1=CC=C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)C=C1Cl	REAL300017999942	0	42	-1.0	-49.89	353.92	9.19	-40.70
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC3=CC(Cl)=CC(Cl)=C3OC2)C=C1	REAL300017999943	0	44	-1.0	-49.68	387.28	10.88	-38.80
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CSC(C3=CC=CC=N3)=N2)C=C1	REAL300017999944	0	43	-1.0	-57.14	366.90	8.22	-48.92
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC3=C(C=C2[N+](=O)[O-])OCCO3)C=C1	REAL300017999945	0	46	-1.0	-54.01	374.58	9.15	-44.86
CC(C)N1C2=CC=CC=C2N=C1CNC1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300017999946	0	50	-1.0	-53.84	389.77	10.88	-42.96
COC1=NC=C(Br)C=C1CNC1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300017999947	0	41	-1.0	-48.77	354.00	6.65	-42.12
COC1=NC=CC=C1CNC1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300017999948	0	41	-1.0	-50.70	334.40	6.10	-44.60
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=C(Br)C=N2)C=C1	REAL300017999949	0	37	-1.0	-50.18	324.68	8.10	-42.08
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CN=C(N3CCOCC3)S2)C=C1	REAL300017999950	0	47	-1.0	-49.56	380.32	6.62	-42.94
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=CC3=NC=CC=C23)C=C1	REAL300017999951	0	43	-1.0	-50.26	346.31	9.57	-40.69
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=CC(OCC(F)(F)F)=C2)C=C1	REAL300017999952	0	45	-1.0	-51.97	377.56	9.99	-41.98
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=CC3=C2OCCO3)C=C1	REAL300017999953	0	44	-1.0	-50.71	349.98	8.49	-42.22
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=CC3=C2OCCCO3)C=C1	REAL300017999954	0	47	-1.0	-50.61	370.20	9.30	-41.31
CC(C)(C(=O)[O-])C1=CC=C(NC2CC(C3=CC=CC(Cl)=C3)C2)C=C1	REAL300017999955	0	45	-1.0	-50.35	368.30	11.73	-38.62
CC(C)(C(=O)[O-])C1=CC=C(NC2CC(C3=CC=CC(Br)=C3)C2)C=C1	REAL300017999956	0	45	-1.0	-50.30	372.86	11.84	-38.46
CC(C)(C(=O)[O-])C1=CC=C(NC2CC(C3=CC=CC=C3Cl)C2)C=C1	REAL300017999957	0	45	-1.0	-49.91	365.17	11.66	-38.25
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CN=C(C3=CC=CC=C3)N=C2)C=C1	REAL300017999958	0	46	-1.0	-51.82	375.80	10.59	-41.23
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CN=C(N3CCOCC3)N=C2)C=C1	REAL300017999959	0	49	-1.0	-51.93	386.54	7.72	-44.21
CCCN1C2=CC=CC=C2N=C1CNC1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300017999960	0	50	-1.0	-52.03	398.11	11.32	-40.71
CCCOC1=CC=CC(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)=C1	REAL300017999961	0	48	-1.0	-48.94	379.49	10.33	-38.61
C#CCCOC1=CC=C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)C=C1	REAL300017999962	0	47	-1.0	-49.77	387.02	10.90	-38.87
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC(C3=CC=CC=C3)=CS2)C=C1	REAL300017999963	0	45	-1.0	-49.19	374.44	11.92	-37.27
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=C(F)C(C3=CC=CS3)=C2)C=C1	REAL300017999964	0	45	-1.0	-49.44	383.34	12.08	-37.36
CC1=C2C=C(CNC3=CC=C(C(C)(C)C(=O)[O-])C=C3)C=NC2=NN1	REAL300017999965	0	43	-1.0	-58.84	351.45	7.86	-50.98
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=CC(OC3CCCC3)=C2)C=C1	REAL300017999966	0	52	-1.0	-50.32	402.48	11.53	-38.79
CCC1=NC=C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)S1	REAL300017999967	0	40	-1.0	-49.12	336.58	8.05	-41.07
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=CC=C2N2C=NC=N2)C=C1	REAL300017999968	0	44	-1.0	-54.53	354.75	12.38	-42.15
CN1C=C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)C(C2=CC=CN=C2)=N1	REAL300017999969	0	47	-1.0	-54.86	379.91	9.32	-45.54
CN1C=C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)C(C2=CC=NC=C2)=N1	REAL300017999970	0	47	-1.0	-52.93	380.11	9.37	-43.56
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CN=C3C=CC=CN23)C=C1	REAL300017999971	0	41	-1.0	-52.73	335.23	9.77	-42.96
CN(C)C1=NC=C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)S1	REAL300017999972	0	42	-1.0	-50.86	349.72	8.34	-42.52
CC(C)OC1=CC=CC(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)=C1	REAL300017999973	0	48	-1.0	-50.44	377.66	10.19	-40.25
CN1C=C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)C(C2=CC3=CC=CC=C3O2)=N1	REAL300017999974	0	51	-1.0	-57.22	418.64	11.14	-46.08
CC1=CC=C(C2=NC(CNC3=CC=C(C(C)(C)C(=O)[O-])C=C3)=CS2)C=C1	REAL300017999975	0	47	-1.0	-52.12	394.64	10.79	-41.33
CC(C)C1=NC(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)=CS1	REAL300017999976	0	43	-1.0	-50.69	356.15	8.36	-42.33
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CSC(C3CC3)=N2)C=C1	REAL300017999977	0	41	-1.0	-50.78	343.09	8.51	-42.27
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=CC(OCC3=CC=CC=C3F)=C2)C=C1	REAL300017999978	0	52	-1.0	-50.67	423.37	12.79	-37.88
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CSC(COC3=CC=CC=C3)=N2)C=C1	REAL300017999979	0	48	-1.0	-54.06	404.82	9.63	-44.43
CCC1=NC(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)=CS1	REAL300017999980	0	40	-1.0	-50.71	336.43	7.79	-42.92
CC(CCC1=CC=CC(F)=C1)NC1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300017999981	0	47	-1.0	-50.29	374.33	11.74	-38.55
CC1=CC=CC(CCC(C)NC2=CC=C(C(C)(C)C(=O)[O-])C=C2)=C1	REAL300017999982	0	50	-1.0	-49.27	391.08	12.37	-36.90
CC(CCC1=CC=CC(C(F)(F)F)=C1)NC1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300017999983	0	50	-1.0	-50.90	408.40	12.70	-38.20
CC1=CC=C(CCC(C)NC2=CC=C(C(C)(C)C(=O)[O-])C=C2)C=C1	REAL300017999984	0	50	-1.0	-48.91	389.41	12.35	-36.56
CC(C1=CC=CC=C1)[N@@H+]1CCC(NC2=CC=C(C(C)(C)C(=O)[O-])C=C2)C1	REAL300017999985	0	54	0.0	-73.37	403.57	12.37	-61.00
CC(C1=CC=CC=C1)[N@H+]1CCC(NC2=CC=C(C(C)(C)C(=O)[O-])C=C2)C1	REAL300017999985	1	54	0.0	-70.52	404.42	12.29	-58.23
CN1C=C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)C(C2=CC=C([N+](=O)[O-])C=C2)=N1	REAL300017999986	0	50	-1.0	-54.11	413.15	11.81	-42.30
CC(C)(C(=O)[O-])C1=CC=C(NC2CC[NH+](CC3CC3)CC2)C=C1	REAL300017999987	0	51	0.0	-75.09	377.33	10.97	-64.12
CC1=CC=C(OCC2=NC(CNC3=CC=C(C(C)(C)C(=O)[O-])C=C3)=CS2)C=C1	REAL300017999988	0	51	-1.0	-53.55	424.47	10.27	-43.28
CC(C)=CCOC1=CC=C(CCC(C)NC2=CC=C(C(C)(C)C(=O)[O-])C=C2)C=C1	REAL300017999989	0	61	-1.0	-50.14	473.17	13.95	-36.19
CC(C)(C)C1=NC(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)=CS1	REAL300017999990	0	46	-1.0	-50.28	373.34	8.83	-41.45
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CSC(C3=CSC=C3)=N2)C=C1	REAL300017999991	0	41	-1.0	-51.05	362.52	9.01	-42.04
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=C(C3=CC=CC(F)=C3)S2)C=C1	REAL300017999992	0	45	-1.0	-51.16	380.89	12.13	-39.03
CC(C)(C(=O)[O-])C1=CC=C(NC2CCN(C3=CC=C(F)C=C3F)CC2)C=C1	REAL300017999993	0	50	-1.0	-49.30	394.72	10.22	-39.08
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC3=NC=CN=C3C=C2)C=C1	REAL300017999994	0	42	-1.0	-53.91	344.43	7.75	-46.16
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CC=CC=C2OC2CCCC2)C=C1	REAL300017999995	0	52	-1.0	-49.66	402.38	11.58	-38.08
CC(C)(C(=O)[O-])C1=CC=C(NCC2=CN3C=C(Cl)C=CC3=N2)C=C1	REAL300017999996	0	41	-1.0	-53.54	352.09	10.35	-43.19
CC(C)(C)C1=NC=C(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)S1	REAL300017999997	0	46	-1.0	-49.03	375.23	9.13	-39.90
CC(C)C[NH+]1CCC(NC2=CC=C(C(C)(C)C(=O)[O-])C=C2)CC1	REAL300017999998	0	53	0.0	-74.28	385.08	10.87	-63.41
CC1=CC(CNC2=CC=C(C(C)(C)C(=O)[O-])C=C2)=C(C)S1	REAL300017999999	0	41	-1.0	-47.46	338.99	9.79	-37.67
CC1=CC=C(C2=CC=C(CNC3=CC=C(C(C)(C)C(=O)[O-])C=C3)S2)C=C1	REAL300018000000	0	48	-1.0	-49.49	395.88	12.74	-36.75
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1F	REAL300018001634	0	42	0.0	-31.42	346.74	11.87	-19.55
CC(C)=CCCC(C)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001636	0	48	0.0	-31.64	369.17	12.24	-19.40
CC1(C)CC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC(C)(C)C1	REAL300018001637	0	54	0.0	-32.34	390.44	12.46	-19.88
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001638	0	52	0.0	-36.51	408.82	13.32	-23.19
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C(Cl)=C1OC	REAL300018001639	0	47	0.0	-37.06	395.07	10.95	-26.11
COC1=CC=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C(Cl)=C1OC	REAL300018001639	1	46	-1.0	-52.66	394.62	9.85	-42.81
O=C([O-])C(NCC1=CC=C(C2=CC=CS2)C=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001640	0	45	-1.0	-49.01	387.26	12.70	-36.31
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CS2)C=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001640	1	46	0.0	-32.28	386.80	13.75	-18.53
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2S1)C1=CC2=CC=CC=C2C=C1	REAL300018001641	0	42	0.0	-33.95	357.43	12.69	-21.26
O=C([O-])C(NCC1=CC2=CC=CC=C2S1)C1=CC2=CC=CC=C2C=C1	REAL300018001641	1	41	-1.0	-54.40	358.50	11.74	-42.66
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1	REAL300018001642	0	49	0.0	-33.03	389.31	12.01	-21.02
CC(C[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018001643	0	60	0.0	-32.56	454.32	15.54	-17.02
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CC=C1F	REAL300018001644	0	42	0.0	-33.68	348.10	11.89	-21.79
O=C([O-])C([NH2+]CC1=C2NC=CC2=CC=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001645	0	43	0.0	-30.30	350.81	11.17	-19.13
O=C([O-])C(NCC1=CSC([N+](=O)[O-])=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001646	0	37	-1.0	-44.50	340.88	9.91	-34.59
CC1CC(C)CC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C1	REAL300018001647	0	48	0.0	-32.00	360.50	11.74	-20.26
CC(C)CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1	REAL300018001648	0	51	0.0	-31.26	402.49	13.88	-17.38
CC1=CC=C(C2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)=C2)C=C1	REAL300018001649	0	52	0.0	-33.49	415.66	15.24	-18.25
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CC(C)=C1	REAL300018001650	0	45	0.0	-30.90	362.87	12.48	-18.42
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1[N+](=O)[O-]	REAL300018001651	0	45	0.0	-47.14	376.90	11.93	-35.21
O=C([O-])C([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001652	0	39	0.0	-32.59	353.51	12.17	-20.42
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001653	0	52	0.0	-33.72	416.11	15.24	-18.48
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)F)=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001654	0	43	0.0	-33.73	359.31	10.74	-22.99
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1OCC	REAL300018001655	0	53	0.0	-34.75	423.82	12.23	-22.52
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC1	REAL300018001656	0	51	0.0	-28.92	368.94	12.49	-16.43
O=C([O-])C([NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001657	0	42	0.0	-38.43	373.27	12.60	-25.83
O=C([O-])C([NH2+]CC1=CC=C(F)C=C1Br)C1=CC2=CC=CC=C2C=C1	REAL300018001658	0	39	0.0	-26.76	342.11	11.74	-15.02
O=C([O-])C(NCC1=CC=C(F)C=C1Br)C1=CC2=CC=CC=C2C=C1	REAL300018001658	1	38	-1.0	-48.62	344.30	10.70	-37.92
O=C([O-])C([NH2+]CC1=CC=C2OC(F)(F)OC2=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001659	0	42	0.0	-35.06	359.63	10.26	-24.80
O=C([O-])C([NH2+]CC1=CC=NC2=CC=CC=C12)C1=CC2=CC=CC=C2C=C1	REAL300018001660	0	44	0.0	-33.94	352.60	11.30	-22.64
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)(F)F)=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001661	0	43	0.0	-32.20	367.37	10.99	-21.21
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1	REAL300018001662	0	45	0.0	-40.43	380.72	8.68	-31.75
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1	REAL300018001663	0	53	0.0	-34.16	427.65	14.20	-19.96
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001664	0	52	0.0	-33.08	412.23	12.58	-20.50
O=C([O-])C([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=CC2=CC=CC=C2C=C1	REAL300018001665	0	46	0.0	-34.98	377.23	13.33	-21.65
CC(C)CCCC(C)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001666	0	50	0.0	-32.05	378.86	12.35	-19.70
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)S1	REAL300018001667	0	42	0.0	-32.08	354.95	11.88	-20.20
CCC1=CC=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)S1	REAL300018001667	1	41	-1.0	-51.94	356.02	10.85	-41.09
CN1C2=CC=CC=C2N=C1CNC(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001668	0	44	-1.0	-56.70	367.39	10.43	-46.27
O=C([O-])C([NH2+]CC1=CC=C2OCCC2=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001669	0	44	0.0	-34.02	355.94	11.00	-23.02
O=C([O-])C([NH2+]CC1=CSC(Br)=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001670	0	36	0.0	-33.51	331.70	10.84	-22.67
O=C([O-])C([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001671	0	50	0.0	-33.04	395.30	11.10	-21.94
CS(=O)(=O)NC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001672	0	47	0.0	-40.78	394.96	7.90	-32.88
O=C([O-])C([NH2+]CC1=C2C=CNC2=CC=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001673	0	43	0.0	-31.90	350.15	11.14	-20.76
O=C([O-])C([NH2+]CC1=CC=C2C=CNC2=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001674	0	43	0.0	-33.16	351.40	11.19	-21.97
CC1=NN(C)C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001675	0	41	-1.0	-47.40	343.54	8.22	-39.18
CC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001676	0	42	0.0	-32.29	346.34	11.63	-20.66
O=C([O-])C([NH2+]CC1=CC=CC2=C1OC(F)(F)O2)C1=CC2=CC=CC=C2C=C1	REAL300018001677	0	42	0.0	-29.95	360.90	10.28	-19.67
O=C([O-])C(NCC1=CC=CC2=C1OC(F)(F)O2)C1=CC2=CC=CC=C2C=C1	REAL300018001677	1	41	-1.0	-61.21	362.02	9.25	-51.96
CC1(C)CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)=CC=C2O1	REAL300018001678	0	53	0.0	-33.43	410.66	12.98	-20.45
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001679	0	54	0.0	-30.36	396.17	14.01	-16.35
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001680	0	48	0.0	-36.52	389.28	12.80	-23.72
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001681	0	48	0.0	-35.14	390.79	12.85	-22.29
C[NH+]1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)C=C2)CC1	REAL300018001682	0	57	1.0	-70.25	433.46	12.28	-57.97
CN1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)C=C2)CC1	REAL300018001682	1	56	0.0	-32.19	428.65	9.84	-22.35
O=C([O-])C([NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001683	0	48	0.0	-36.47	402.71	9.68	-26.79
O=C([O-])C([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1=CC2=CC=CC=C2C=C1	REAL300018001684	0	49	0.0	-35.17	380.95	8.98	-26.19
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=N2)CC1)C1=CC2=CC=CC=C2C=C1	REAL300018001685	0	53	0.0	-35.72	408.86	10.29	-25.43
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001686	0	46	0.0	-37.94	385.29	12.44	-25.50
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001687	0	46	0.0	-37.74	396.93	12.92	-24.82
CC(C)(C)N1C=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=N1	REAL300018001688	0	48	0.0	-32.41	384.13	11.01	-21.40
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001689	0	46	0.0	-36.61	392.27	11.88	-24.73
O=C([O-])C([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001690	0	49	0.0	-35.82	390.39	11.07	-24.75
O=C([O-])C([NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001691	0	52	0.0	-37.19	427.49	12.71	-24.48
O=C([O-])C([NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001692	0	52	0.0	-35.68	424.08	12.75	-22.93
C[NH+](C)CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1	REAL300018001693	0	55	1.0	-68.30	429.58	12.87	-55.43
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001694	0	50	0.0	-36.82	406.36	10.69	-26.13
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1Cl	REAL300018001695	0	43	0.0	-36.41	365.56	11.01	-25.40
O=C([O-])C(NCC1=CSC(C2=CC=CC=N2)=N1)C1=CC2=CC=CC=C2C=C1	REAL300018001696	0	43	-1.0	-63.22	381.23	8.99	-54.23
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001697	0	42	0.0	-28.44	345.21	7.91	-20.53
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001697	1	41	-1.0	-51.30	346.99	6.83	-44.47
O=C([O-])C([NH2+]CC1=CC=C(Br)C=N1)C1=CC2=CC=CC=C2C=C1	REAL300018001698	0	38	0.0	-28.51	336.33	9.93	-18.58
O=C([O-])C(NCC1=CC=C(Br)C=N1)C1=CC2=CC=CC=C2C=C1	REAL300018001698	1	37	-1.0	-46.86	337.28	8.85	-38.01
O=C([O-])C(NCC1=CN=C(N2CCOCC2)S1)C1=CC2=CC=CC=C2C=C1	REAL300018001699	0	47	-1.0	-49.48	394.65	7.38	-42.10
O=C([O-])C([NH2+]CC1=CC=CC2=NC=CC=C12)C1=CC2=CC=CC=C2C=C1	REAL300018001700	0	44	0.0	-33.19	355.53	11.38	-21.81
O=C([O-])C([NH2+]CC1=CC=CC(OCC(F)(F)F)=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001701	0	46	0.0	-33.44	392.30	11.88	-21.56
CC1=NC=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)S1	REAL300018001702	0	37	-1.0	-48.22	327.54	8.06	-40.16
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)S1	REAL300018001702	1	38	0.0	-31.95	326.75	9.11	-22.84
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCO2)C1=CC2=CC=CC=C2C=C1	REAL300018001703	0	45	0.0	-34.23	364.27	10.41	-23.82
O=C([O-])C(NCC1=CC=CC2=C1OCCO2)C1=CC2=CC=CC=C2C=C1	REAL300018001703	1	44	-1.0	-54.51	363.94	9.30	-45.21
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCCO2)C1=CC2=CC=CC=C2C=C1	REAL300018001704	0	48	0.0	-29.13	382.97	11.17	-17.96
O=C([O-])C(NCC1=CC=CC2=C1OCCCO2)C1=CC2=CC=CC=C2C=C1	REAL300018001704	1	47	-1.0	-54.88	380.83	10.10	-44.78
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)C1=CC2=CC=CC=C2C=C1	REAL300018001705	0	46	0.0	-35.43	379.69	13.43	-22.00
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C1=CC2=CC=CC=C2C=C1	REAL300018001706	0	46	0.0	-31.72	374.13	13.23	-18.49
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001707	0	47	0.0	-36.74	390.53	12.47	-24.27
O=C([O-])C(NCC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001707	1	46	-1.0	-52.71	391.61	11.44	-41.27
O=C([O-])C([NH2+]CC1=CN=C(N2CCOCC2)N=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001708	0	50	0.0	-36.99	399.52	9.57	-27.42
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001709	0	49	0.0	-33.96	392.91	12.19	-21.77
CC(CN1C=NC=N1)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001710	0	41	0.0	-39.27	330.54	11.56	-27.71
C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1	REAL300018001711	0	48	0.0	-33.93	399.98	12.74	-21.19
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=CS1)C1=CC2=CC=CC=C2C=C1	REAL300018001712	0	45	-1.0	-52.67	388.26	12.80	-39.87
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=CS1)C1=CC2=CC=CC=C2C=C1	REAL300018001712	1	46	0.0	-31.22	386.07	13.74	-17.48
O=C([O-])C([NH2+]CC1=CC=C(F)C(C2=CC=CS2)=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001713	0	46	0.0	-33.02	396.76	13.94	-19.08
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)C=NC2=NN1	REAL300018001714	0	44	0.0	-39.90	363.09	9.68	-30.22
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=N1	REAL300018001715	0	40	0.0	-34.95	331.53	9.14	-25.81
CC1=NC=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=N1	REAL300018001715	1	39	-1.0	-46.95	332.31	8.08	-38.87
O=C([O-])C([NH2+]CC1=CC=CC(OC2CCCC2)=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001716	0	53	0.0	-30.88	415.46	13.39	-17.49
CCC1=NC=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)S1	REAL300018001717	0	40	-1.0	-48.68	349.01	8.81	-39.87
O=C([O-])C(NCC1=CN=C2C=CC=CN12)C1=CC2=CC=CC=C2C=C1	REAL300018001718	0	41	-1.0	-57.17	349.26	10.62	-46.55
O=C([O-])C([NH2+]CC1=CN=C2C=CC=CN12)C1=CC2=CC=CC=C2C=C1	REAL300018001718	1	42	0.0	-32.81	346.28	11.56	-21.25
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)S1	REAL300018001719	0	42	-1.0	-50.86	361.70	9.14	-41.72
CN(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)S1	REAL300018001719	1	43	0.0	-32.24	362.28	10.17	-22.07
CC(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001720	0	49	0.0	-31.73	389.32	12.01	-19.72
CC1=CC=C(C2=NC(CNC(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)=CS2)C=C1	REAL300018001721	0	47	-1.0	-51.66	407.23	11.53	-40.13
CC(C)C1=NC(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CS1	REAL300018001722	0	43	-1.0	-52.98	370.23	9.20	-43.78
O=C([O-])C(NCC1=CSC(C2CC2)=N1)C1=CC2=CC=CC=C2C=C1	REAL300018001723	0	41	-1.0	-54.63	356.36	9.31	-45.32
CCC1=NC(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CS1	REAL300018001724	0	40	-1.0	-57.88	350.24	8.70	-49.18
CC(CCC1=CC=CC(F)=C1)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001725	0	48	0.0	-35.53	379.51	13.25	-22.28
CC1=CC=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001726	0	51	0.0	-33.33	395.49	13.91	-19.42
CC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1	REAL300018001727	0	51	0.0	-33.15	399.59	13.97	-19.18
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CC(C1=CC=CC=C1)N1CCC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C1	REAL300018001729	0	54	0.0	-32.91	415.89	11.72	-21.19
O=C([O-])C([NH2+]C1CC[NH+](CC2CC2)CC1)C1=CC2=CC=CC=C2C=C1	REAL300018001730	0	52	1.0	-76.55	388.45	12.64	-63.91
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O=C([O-])C([NH2+]C1CCN(CC2CC2)CC1)C1=CC2=CC=CC=C2C=C1	REAL300018001730	1	51	0.0	-32.15	383.93	10.10	-22.05
CC(C)(C)C1=NC(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CS1	REAL300018001731	0	46	-1.0	-53.29	389.15	9.71	-43.58
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O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC(F)=C2)S1)C1=CC2=CC=CC=C2C=C1	REAL300018001733	1	46	0.0	-36.71	395.62	14.04	-22.67
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O=C([O-])C([NH2+]CC1=CC2=NC=CN=C2C=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001735	0	43	0.0	-35.90	357.41	9.60	-26.30
O=C([O-])C([NH2+]CC1=CN2C=C(Cl)C=CC2=N1)C1=CC2=CC=CC=C2C=C1	REAL300018001736	0	42	0.0	-37.98	365.07	12.20	-25.78
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CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)S1	REAL300018001737	0	46	-1.0	-48.46	387.68	9.88	-38.58
CC(C)C[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC1	REAL300018001738	0	54	1.0	-75.18	394.29	12.46	-62.72
CC(C)C[NH+]1CCC(NC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC1	REAL300018001738	1	53	0.0	-53.00	391.64	11.41	-41.59
CC(C)CN1CCC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC1	REAL300018001738	1	53	0.0	-31.71	393.28	10.46	-21.25
CC1=CC(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C(C)S1	REAL300018001739	0	41	-1.0	-47.67	347.64	10.54	-37.13
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C(C)S1	REAL300018001739	1	42	0.0	-29.27	351.36	11.72	-17.55
CC1=CC=C(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)S2)C=C1	REAL300018001740	0	49	0.0	-30.41	409.29	14.61	-15.80
CC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)S2)C=C1	REAL300018001740	1	48	-1.0	-54.34	410.36	13.65	-40.69
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001741	0	43	0.0	-31.28	383.72	11.64	-19.64
COC1=C(Cl)C=C(Cl)C=C1CNC(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001741	1	42	-1.0	-50.21	384.80	10.62	-39.59
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1	REAL300018001742	0	45	0.0	-35.45	377.17	11.94	-23.51
CCOC1=C(OC)C=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1OC	REAL300018001743	0	54	0.0	-36.80	435.11	11.25	-25.55
O=C([O-])C([NH2+]C1CCN(CC2=CC=NC=C2)CC1)C1=CC2=CC=CC=C2C=C1	REAL300018001744	0	53	0.0	-34.64	408.29	9.99	-24.65
CC(C)(C)[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC1	REAL300018001745	0	54	1.0	-72.72	385.96	11.82	-60.90
CC(C)(C)[NH+]1CCC(NC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC1	REAL300018001745	1	53	0.0	-54.26	387.46	10.86	-43.40
CC(C)(C)N1CCC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC1	REAL300018001745	1	53	0.0	-31.54	383.67	9.68	-21.86
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CC=C1SC	REAL300018001746	0	47	0.0	-35.66	390.26	11.54	-24.12
CCC(C)OC1=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CC=C1OC	REAL300018001747	0	56	0.0	-34.09	439.33	12.69	-21.40
C=C(C)COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CC=C1OC	REAL300018001748	0	54	0.0	-35.61	432.94	12.63	-22.98
O=C([O-])C([NH2+]C1CCN(CCN2CCOCC2)CC1)C1=CC2=CC=CC=C2C=C1	REAL300018001749	0	60	0.0	-33.54	442.01	7.26	-26.28
CCOCC1=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CC=C1OC	REAL300018001750	0	53	0.0	-30.97	424.97	11.40	-19.57
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NN1)C1=CC2=CC=CC=C2C=C1	REAL300018001751	0	45	-1.0	-52.27	381.82	10.11	-42.16
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=NN1)C1=CC2=CC=CC=C2C=C1	REAL300018001751	1	46	0.0	-36.07	380.76	11.11	-24.96
CCN1C=CN=C1CNC(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001752	0	41	-1.0	-49.61	342.71	9.32	-40.29
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001753	0	51	0.0	-34.53	391.26	13.67	-20.86
O=C([O-])C(NCC1=CN(C2=CC=CC=C2)N=N1)C1=CC2=CC=CC=C2C=C1	REAL300018001754	0	44	-1.0	-52.04	373.88	9.90	-42.14
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CS1)C1=CC2=CC=CC=C2C=C1	REAL300018001755	0	44	-1.0	-60.00	385.53	10.94	-49.06
C=CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1Cl	REAL300018001756	0	47	0.0	-36.41	400.31	12.52	-23.89
O=C([O-])C(NCC1=CN=C(C2=CC=CC=C2)S1)C1=CC2=CC=CC=C2C=C1	REAL300018001757	0	44	-1.0	-50.32	386.00	11.09	-39.23
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CC=C2)S1)C1=CC2=CC=CC=C2C=C1	REAL300018001757	1	45	0.0	-32.32	385.08	12.18	-20.14
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C2OC(C)CC2=C1	REAL300018001758	0	51	0.0	-34.19	407.77	11.07	-23.12
COC1=CC(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C2OC(C)CC2=C1	REAL300018001758	1	50	-1.0	-53.80	407.43	9.95	-43.85
CN1N=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C2=CC=CC=C21	REAL300018001759	0	44	-1.0	-53.97	370.92	9.99	-43.98
O=C([O-])C(NCC1=NNC2=CC=CC=C21)C1=CC2=CC=CC=C2C=C1	REAL300018001760	0	41	-1.0	-53.51	347.92	8.73	-44.78
O=C([O-])C(NCC1=C2C=CC=CC2=NN1)C1=CC2=CC=CC=C2C=C1	REAL300018001760	1	41	-1.0	-50.54	348.01	8.82	-41.72
CN(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1F	REAL300018001761	0	47	0.0	-36.27	380.96	10.71	-25.56
O=C([O-])C(NCC1=NC=CN1CC(F)(F)F)C1=CC2=CC=CC=C2C=C1	REAL300018001762	0	41	-1.0	-55.93	355.66	10.61	-45.32
CC1CCCCC1[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC1	REAL300018001763	0	61	1.0	-75.34	425.49	13.91	-61.43
CC1CCCCC1[NH+]1CCC(NC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC1	REAL300018001763	1	60	0.0	-58.02	428.51	13.07	-44.95
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001764	0	54	0.0	-29.10	410.36	14.31	-14.79
CC1(C)CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)=CC=C2O1	REAL300018001765	0	50	0.0	-34.29	398.79	12.44	-21.85
CC1=NSC(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001766	0	37	-1.0	-46.25	327.52	8.48	-37.77
O=C([O-])C(NCC1=COC(C2=CC=CC=C2)=N1)C1=CC2=CC=CC=C2C=C1	REAL300018001767	0	44	-1.0	-53.17	378.84	8.65	-44.52
O=C([O-])C(NCC1=CSC(C2=CC=CS2)=N1)C1=CC2=CC=CC=C2C=C1	REAL300018001768	0	41	-1.0	-53.64	378.68	10.04	-43.60
CC(CC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001769	0	42	0.0	-34.59	346.25	11.47	-23.12
CC1=CSC(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=N1	REAL300018001770	0	37	-1.0	-56.13	328.78	7.95	-48.18
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CC(C(F)(F)F)=C1	REAL300018001771	0	46	0.0	-34.39	388.25	11.45	-22.94
CC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001772	0	41	0.0	-31.51	331.26	9.99	-21.52
CC(CSC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001773	0	48	0.0	-32.23	375.82	11.90	-20.33
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)N1C	REAL300018001774	0	46	-1.0	-51.16	373.99	9.46	-41.70
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CN1)C1=CC2=CC=CC=C2C=C1	REAL300018001775	0	45	-1.0	-52.72	381.13	10.53	-42.19
CC(C)OCC(C)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001776	0	45	0.0	-27.63	351.04	9.58	-18.05
CC(C)COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1	REAL300018001777	0	52	0.0	-33.13	414.30	12.91	-20.22
COCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1	REAL300018001778	0	50	0.0	-35.59	405.01	10.66	-24.93
COCC(CC(C)C)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001779	0	48	0.0	-27.79	367.00	9.89	-17.90
CC1(C)CCCC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C1	REAL300018001780	0	51	0.0	-32.79	376.34	12.41	-20.38
O=C([O-])C([NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001781	0	43	0.0	-35.93	375.31	11.28	-24.65
CC1=CC(N(C)C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001782	0	50	0.0	-30.73	388.66	12.21	-18.52
O=C([O-])C([NH2+]CC1=CC=C2CCCC2=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001783	0	46	0.0	-31.85	366.88	13.10	-18.75
CC1=CC=CC=C1CC(C)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001784	0	48	0.0	-34.39	370.72	12.90	-21.49
CC1=CC=CC(CC(C)[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001785	0	48	0.0	-34.49	376.17	13.14	-21.35
COC1=CC2=C(C=C1C[NH2+]C(C(=O)[O-])C1=CC3=CC=CC=C3C=C1)OCO2	REAL300018001786	0	46	0.0	-32.14	375.52	9.20	-22.94
COC1=CC2=C(C=C1CNC(C(=O)[O-])C1=CC3=CC=CC=C3C=C1)OCO2	REAL300018001786	1	45	-1.0	-51.76	374.38	8.07	-43.69
COC1=CC(Cl)=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1OC	REAL300018001787	0	47	0.0	-29.05	390.57	10.84	-18.21
COC1=CC(Cl)=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1OC	REAL300018001787	1	46	-1.0	-49.43	394.08	9.72	-39.71
COC1=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)SC=C1	REAL300018001788	0	39	-1.0	-58.50	342.54	8.57	-49.93
COC1=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)SC=C1	REAL300018001788	1	40	0.0	-31.13	340.15	9.57	-21.56
CC(C)COC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001789	0	52	0.0	-34.04	414.33	12.91	-21.13
O=C([O-])C([NH2+]CC1=CC=C(F)C2=CC=CC=C12)C1=CC2=CC=CC=C2C=C1	REAL300018001790	0	45	0.0	-32.51	362.49	13.21	-19.30
O=C([O-])C([NH2+]CCC1CCOCC1)C1=CC2=CC=CC=C2C=C1	REAL300018001791	0	46	0.0	-35.17	353.46	9.71	-25.46
O=C([O-])C([NH2+]CC1CCSCC1)C1=CC2=CC=CC=C2C=C1	REAL300018001792	0	43	0.0	-34.08	341.96	11.24	-22.84
O=C([O-])C([NH2+]CC1CCCCCC1)C1=CC2=CC=CC=C2C=C1	REAL300018001793	0	48	0.0	-32.16	353.76	11.94	-20.22
CC1(C)CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)=C2O1	REAL300018001794	0	50	0.0	-27.71	397.35	12.37	-15.34
O=C([O-])C(NCC1=NC2=C(CCCC2)S1)C1=CC2=CC=CC=C2C=C1	REAL300018001795	0	44	-1.0	-57.56	370.70	9.98	-47.58
O=C([O-])C([NH2+]CC1=CC=NC=C1Br)C1=CC2=CC=CC=C2C=C1	REAL300018001796	0	38	0.0	-32.86	329.82	9.95	-22.91
O=C([O-])C(NCC1=CC=NC=C1Br)C1=CC2=CC=CC=C2C=C1	REAL300018001796	1	37	-1.0	-46.85	327.48	8.79	-38.06
O=C([O-])C([NH2+]CC1=CC=NC=C1Cl)C1=CC2=CC=CC=C2C=C1	REAL300018001797	0	38	0.0	-33.60	327.90	9.89	-23.71
O=C([O-])C(NCC1=CC=NC=C1Cl)C1=CC2=CC=CC=C2C=C1	REAL300018001797	1	37	-1.0	-47.78	325.61	8.74	-39.04
O=C([O-])C([NH2+]CC1=CC(F)=CC(Br)=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001798	0	39	0.0	-33.17	347.73	11.84	-21.33
CC1=CC(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=NN1C	REAL300018001799	0	41	-1.0	-56.83	344.56	8.39	-48.44
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001800	0	45	0.0	-38.59	375.54	12.94	-25.65
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=N1	REAL300018001801	0	43	0.0	-35.19	354.32	9.78	-25.41
CCC1=NC=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=N1	REAL300018001801	1	42	-1.0	-50.56	355.40	8.74	-41.82
O=C([O-])C([NH2+]CC1=CC=CC(N2C=CC=N2)=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001802	0	46	0.0	-40.56	379.73	12.39	-28.17
CCN1C=NC=C1CNC(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001803	0	41	-1.0	-48.55	337.26	10.19	-38.36
CC1=NC=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)N1C	REAL300018001804	0	41	-1.0	-52.19	342.53	9.05	-43.14
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2C=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001805	0	44	0.0	-35.50	362.37	11.66	-23.84
CC1=C(Br)SC(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001806	0	38	-1.0	-47.41	352.47	10.50	-36.91
CC1=C(Br)SC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001806	1	39	0.0	-33.73	352.85	11.63	-22.10
O=C([O-])C(NCC1=CN=C2CCCN12)C1=CC2=CC=CC=C2C=C1	REAL300018001807	0	42	-1.0	-58.19	348.44	9.77	-48.42
CS(=O)(=O)N1CCC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC1	REAL300018001808	0	47	0.0	-45.20	374.33	6.99	-38.21
O=C([O-])C(NCC1=CC=C(F)C=N1)C1=CC2=CC=CC=C2C=C1	REAL300018001809	0	37	-1.0	-46.87	322.37	8.32	-38.55
CC1=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)SC=N1	REAL300018001810	0	37	-1.0	-48.20	325.27	7.82	-40.38
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)SC=N1	REAL300018001810	1	38	0.0	-32.25	325.27	8.95	-23.30
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001811	0	43	0.0	-33.49	355.97	10.53	-22.96
CC(CC1=CN=CC=N1)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001812	0	43	0.0	-34.76	342.45	9.51	-25.25
CC(C)(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=N1	REAL300018001813	0	49	0.0	-34.89	393.00	11.15	-23.74
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=N1	REAL300018001813	1	48	-1.0	-47.19	392.44	10.07	-37.12
COC1=CC=CC=C1N1CCC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC1	REAL300018001814	0	55	0.0	-33.22	421.47	11.09	-22.13
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C(Cl)=C1	REAL300018001815	0	42	0.0	-31.33	351.90	12.20	-19.13
CC1=CC=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C(Cl)=C1	REAL300018001815	1	41	-1.0	-52.52	356.50	11.32	-41.20
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001816	0	41	0.0	-39.10	360.72	12.20	-26.90
O=C([O-])C([NH2+]CCC1=CC=CC(Cl)=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001817	0	42	0.0	-38.47	359.59	12.48	-25.99
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CC=C1OC1=CC=CN=C1	REAL300018001818	0	52	0.0	-36.36	424.52	12.90	-23.46
CC1=CC=C(C2=NC=C(CNC(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)S2)C=C1	REAL300018001819	0	47	-1.0	-49.89	407.25	11.80	-38.09
CC1=CC=C(C2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)S2)C=C1	REAL300018001819	1	48	0.0	-32.19	406.48	12.86	-19.33
O=C([O-])C([NH2+]CC1=CC(Cl)=CC2=CC=CN=C21)C1=CC2=CC=CC=C2C=C1	REAL300018001820	0	44	0.0	-28.90	376.51	12.19	-16.71
O=C([O-])C([NH2+]CC1=C(Cl)C=CC2=CC=CN=C21)C1=CC2=CC=CC=C2C=C1	REAL300018001821	0	44	0.0	-28.57	371.13	11.99	-16.58
CS(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1	REAL300018001822	0	44	0.0	-46.55	373.56	9.79	-36.76
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC2=CC=CC=C2C=C1	REAL300018001823	0	41	0.0	-38.55	360.17	12.32	-26.23
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC2=CC=CC=C2C=C1	REAL300018001823	1	40	-1.0	-46.75	362.39	11.36	-35.39
O=C([O-])C(NCC1=CC=C(C2=C(F)C=CC=C2F)O1)C1=CC2=CC=CC=C2C=C1	REAL300018001824	0	45	-1.0	-57.55	395.69	12.12	-45.43
CC1=CC(F)=CC=C1C1=CC=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)O1	REAL300018001825	0	48	-1.0	-50.76	409.66	12.80	-37.96
CCC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)O2)C=C1	REAL300018001826	0	51	-1.0	-52.77	425.58	13.49	-39.28
CCC1CC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CCO1	REAL300018001827	0	46	0.0	-32.11	351.92	9.72	-22.39
CC(C)C1CC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CCO1	REAL300018001828	0	49	0.0	-31.10	369.94	10.28	-20.82
O=C([O-])C([NH2+]CC1=CC=C2CCCCC2=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001829	0	49	0.0	-31.19	384.07	13.68	-17.51
O=C([O-])C([NH2+]C1CCC(C2CCCCC2)CC1)C1=CC2=CC=CC=C2C=C1	REAL300018001830	0	58	0.0	-32.51	416.37	14.13	-18.38
CC(C)CC(C)CC(C)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001831	0	53	0.0	-31.00	388.00	12.57	-18.43
CC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1	REAL300018001832	0	48	0.0	-34.25	378.78	13.16	-21.09
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1C(C)(C)C	REAL300018001833	0	55	0.0	-32.30	420.72	13.14	-19.16
COCC1=CC=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)O1	REAL300018001834	0	42	-1.0	-56.61	358.76	8.18	-48.43
CC(C)(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001835	0	52	0.0	-30.82	401.77	12.32	-18.50
CC(C[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1)C1CCCCC1	REAL300018001836	0	51	0.0	-31.35	375.91	12.58	-18.77
NS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1	REAL300018001837	0	44	0.0	-40.48	375.58	6.15	-34.33
O=C([O-])C([NH2+]C1CCC2=CC=CC(Cl)=C2C1)C1=CC2=CC=CC=C2C=C1	REAL300018001838	0	46	0.0	-35.05	372.61	13.15	-21.90
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C(C)=C1	REAL300018001839	0	49	0.0	-31.28	387.52	12.03	-19.25
COC1=CC(C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001840	0	46	0.0	-28.33	370.91	11.21	-17.12
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001841	0	41	0.0	-28.92	358.12	10.36	-18.56
O=C([O-])C([NH2+]C1CCC(C2=CC=C(F)C=C2)C1)C1=CC2=CC=CC=C2C=C1	REAL300018001842	0	49	0.0	-35.51	387.48	13.52	-21.99
CC1=NC(C)=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)O1	REAL300018001843	0	40	-1.0	-50.65	337.94	6.23	-44.42
COCC1=CSC(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001844	0	42	-1.0	-49.98	366.51	8.90	-41.08
COCC1=CSC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001844	1	43	0.0	-31.61	366.87	10.02	-21.59
CCCC1=CC=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)S1	REAL300018001845	0	44	-1.0	-51.83	377.52	11.64	-40.19
CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)S1	REAL300018001845	1	45	0.0	-31.40	374.53	12.60	-18.80
CC1=CC=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)N=C1	REAL300018001846	0	40	-1.0	-54.85	337.25	8.94	-45.91
CC(C)N1C=CN=C1CNC(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001847	0	44	-1.0	-55.05	361.83	9.89	-45.16
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=CC=C1[N+](=O)[O-]	REAL300018001848	0	44	0.0	-34.52	357.89	12.19	-22.33
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CC=C1Br	REAL300018001849	0	42	0.0	-32.50	359.55	12.35	-20.15
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CC=C1Cl	REAL300018001850	0	43	0.0	-34.55	365.56	11.01	-23.54
CC1=CC(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CS1	REAL300018001851	0	38	-1.0	-48.92	332.85	9.82	-39.10
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CS1	REAL300018001851	1	39	0.0	-31.26	331.91	10.91	-20.35
O=C([O-])C(NCC1=C2OC=CC2=CC=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001852	0	41	-1.0	-59.90	349.55	10.54	-49.36
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001852	1	42	0.0	-35.15	347.40	11.48	-23.67
O=C([O-])C(NCC1=NN(C2=CC=CC=C2)C=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001853	0	45	-1.0	-63.32	381.30	11.31	-52.01
O=C([O-])C(NCC1=CN=C(C(F)(F)F)S1)C1=CC2=CC=CC=C2C=C1	REAL300018001854	0	37	-1.0	-43.76	346.91	8.51	-35.25
CC1CSCC1[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001855	0	40	0.0	-31.62	322.12	10.29	-21.33
CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001856	0	45	0.0	-32.55	365.27	10.31	-22.24
O=C([O-])C(NCC1=NN2CCCCC2=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001857	0	45	-1.0	-57.37	364.50	9.42	-47.95
CCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001858	0	45	0.0	-31.20	362.91	12.59	-18.61
COC1=NC=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)S1	REAL300018001859	0	38	-1.0	-47.50	338.50	5.67	-41.83
O=C([O-])C([NH2+]C1CC2=CC=C(Cl)C=C2C1)C1=CC2=CC=CC=C2C=C1	REAL300018001860	0	43	0.0	-34.74	359.91	12.76	-21.98
CC1=NC=CN=C1CNC(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001861	0	39	-1.0	-56.57	329.39	6.98	-49.59
O=C([O-])C([NH2+]C1CCC2(CC2)CC1)C1=CC2=CC=CC=C2C=C1	REAL300018001862	0	46	0.0	-32.13	350.91	11.86	-20.27
O=C([O-])C(NCC1=CC2=C(C=N1)OCCO2)C1=CC2=CC=CC=C2C=C1	REAL300018001863	0	43	-1.0	-58.08	361.62	7.58	-50.50
O=C([O-])C([NH2+]CC1=CN=C2C=CC(Cl)=CN12)C1=CC2=CC=CC=C2C=C1	REAL300018001864	0	42	0.0	-33.88	364.92	12.13	-21.75
O=C([O-])C([NH2+]C1CC2CCC(C2)C1)C1=CC2=CC=CC=C2C=C1	REAL300018001865	0	46	0.0	-29.75	337.43	11.34	-18.41
CC1=CC=CN2C(CNC(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)=CN=C12	REAL300018001866	0	44	-1.0	-53.43	369.41	11.23	-42.20
CC1=CC=CN2C(C[NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)=CN=C12	REAL300018001866	1	45	0.0	-36.35	368.32	12.19	-24.16
CCN1N=CN=C1CNC(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001867	0	40	-1.0	-44.54	334.25	9.28	-35.26
CN1C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CN=C1Cl	REAL300018001868	0	39	0.0	-32.35	335.76	10.00	-22.35
CN1C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CN=C1Cl	REAL300018001868	1	38	-1.0	-45.00	337.32	8.93	-36.07
CN1C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CN=C1Br	REAL300018001869	0	39	0.0	-32.23	340.05	10.02	-22.21
CN1C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CN=C1Br	REAL300018001869	1	38	-1.0	-45.13	341.61	8.96	-36.17
O=C([O-])C(NCC1=CN(C2=CC=C(F)C=C2)N=N1)C1=CC2=CC=CC=C2C=C1	REAL300018001870	0	44	-1.0	-49.39	380.29	9.97	-39.42
O=C([O-])C([NH2+]CC1=CC(C(F)(F)F)=NN1)C1=CC2=CC=CC=C2C=C1	REAL300018001871	0	39	0.0	-35.36	340.71	8.49	-26.87
O=C([O-])C(NCC1=CC(C(F)(F)F)=NN1)C1=CC2=CC=CC=C2C=C1	REAL300018001871	1	38	-1.0	-47.46	342.37	7.56	-39.90
CC1=CN=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)N1C	REAL300018001872	0	41	-1.0	-49.79	341.42	8.93	-40.86
O=C([O-])C([NH2+]CC1=CC2=C(F)C=CC=C2N1)C1=CC2=CC=CC=C2C=C1	REAL300018001873	0	43	0.0	-37.13	359.75	11.21	-25.92
O=C([O-])C([NH2+]CC1=CC2=CC=C(F)C=C2N1)C1=CC2=CC=CC=C2C=C1	REAL300018001874	0	43	0.0	-34.41	357.74	11.14	-23.27
CCOC1=CC=CC(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=N1	REAL300018001875	0	44	-1.0	-54.31	369.85	7.69	-46.62
CC1=C(Cl)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001876	0	42	0.0	-29.67	348.91	12.21	-17.46
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2S1)C1=CC2=CC=CC=C2C=C1	REAL300018001877	0	41	0.0	-32.38	352.18	10.90	-21.48
O=C([O-])C(NCC1=CC2=CC=NC=C2S1)C1=CC2=CC=CC=C2C=C1	REAL300018001877	1	40	-1.0	-48.67	352.03	9.85	-38.82
CC1=CC=CC2=NC=C(CNC(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)N21	REAL300018001878	0	44	-1.0	-57.28	359.95	11.06	-46.22
CC1=CC=CC2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)N21	REAL300018001878	1	45	0.0	-34.75	359.21	12.06	-22.69
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001879	0	51	0.0	-36.44	400.97	11.85	-24.59
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001880	0	51	0.0	-32.01	394.31	13.14	-18.87
C=CCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001881	0	48	0.0	-32.66	374.11	12.40	-20.26
CC1=CC(Cl)=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001882	0	42	0.0	-30.68	358.17	12.33	-18.35
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1	REAL300018001883	0	46	0.0	-33.42	376.41	10.92	-22.50
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001884	0	51	0.0	-27.95	375.85	10.09	-17.86
O=C([O-])C([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001885	0	44	0.0	-42.29	368.77	11.63	-30.66
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CC2=CC=CN=C12	REAL300018001886	0	47	0.0	-36.91	382.61	12.38	-24.53
CC(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C1	REAL300018001887	0	51	0.0	-28.36	368.28	12.45	-15.91
CC1=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)SN=N1	REAL300018001888	0	36	-1.0	-47.45	321.34	7.38	-40.07
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1C	REAL300018001889	0	52	0.0	-32.06	412.98	12.93	-19.13
COC1=C(C)C=NC(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1C	REAL300018001890	0	47	-1.0	-53.97	384.95	8.98	-44.99
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001891	0	49	0.0	-33.96	395.27	12.81	-21.15
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C1	REAL300018001892	0	48	0.0	-28.76	351.99	12.03	-16.73
CS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)S1	REAL300018001893	0	41	-1.0	-59.29	374.18	6.88	-52.41
NC1=C(F)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001894	0	41	0.0	-31.33	334.56	9.40	-21.93
CC1CC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CCN1CC1=CC=CC=C1	REAL300018001895	0	57	0.0	-32.43	430.41	12.37	-20.06
CC1CC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300018001895	1	58	1.0	-74.83	431.73	14.45	-60.38
CC1CC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300018001895	1	58	1.0	-80.70	425.23	14.11	-66.59
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)C=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001896	0	42	0.0	-33.76	355.52	12.12	-21.64
O=C([O-])C(NCC1=CC2=CC(Cl)=CN=C2O1)C1=CC2=CC=CC=C2C=C1	REAL300018001897	0	40	-1.0	-56.56	361.83	8.15	-48.41
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCC2)C1=CC2=CC=CC=C2C=C1	REAL300018001898	0	46	0.0	-30.49	365.58	13.03	-17.46
O=C([O-])C(NCC1=NC(Cl)=CS1)C1=CC2=CC=CC=C2C=C1	REAL300018001899	0	34	-1.0	-55.06	323.96	7.78	-47.28
COC1=NSC(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001900	0	38	-1.0	-46.11	338.30	5.99	-40.12
O=C([O-])C(NCC1=NC=CC2=CC=CC=C21)C1=CC2=CC=CC=C2C=C1	REAL300018001901	0	43	-1.0	-59.94	359.93	10.51	-49.43
O=C([O-])C([NH2+]CC1=NC=CC2=CC=CC=C21)C1=CC2=CC=CC=C2C=C1	REAL300018001901	1	44	0.0	-27.64	353.85	11.32	-16.32
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=NN1C	REAL300018001902	0	42	0.0	-35.19	339.04	9.39	-25.80
CCN(CC)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1F	REAL300018001903	0	53	0.0	-35.95	420.52	12.33	-23.62
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C(SC)C=C1OC	REAL300018001904	0	51	0.0	-33.52	414.11	11.30	-22.22
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001905	0	50	0.0	-35.72	392.56	13.66	-22.06
O=C([O-])C([NH2+]C1CC2CCC(C2)C1)C1=CC2=CC=CC=C2C=C1	REAL300018001906	0	46	0.0	-29.75	337.43	11.34	-18.41
CC1CC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC(C2=CC=CC=C2)C1	REAL300018001907	0	55	0.0	-33.85	409.88	14.35	-19.50
O=C([O-])C(NCC1=CN=C(C2CC2)O1)C1=CC2=CC=CC=C2C=C1	REAL300018001908	0	41	-1.0	-51.82	351.17	7.46	-44.36
CC(C)(C)C1CC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C1	REAL300018001909	0	48	0.0	-31.89	360.94	11.64	-20.25
O=C([O-])C(NCC1=NC2=CC=C(F)C=C2S1)C1=CC2=CC=CC=C2C=C1	REAL300018001910	0	40	-1.0	-54.46	360.49	9.70	-44.76
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CC2=CC=CC=C21	REAL300018001911	0	49	0.0	-34.36	395.85	12.79	-21.57
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001912	0	45	0.0	-34.21	366.31	9.56	-24.65
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001913	0	46	0.0	-33.44	379.12	11.48	-21.96
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1	REAL300018001914	0	49	0.0	-36.24	385.54	11.73	-24.51
CN1N=C(C2CC2)C=C1CNC(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001915	0	45	-1.0	-50.19	374.74	9.83	-40.36
O=C([O-])C([NH2+]C1CC[N@@H+]2CCCC2C1)C1=CC2=CC=CC=C2C=C1	REAL300018001916	0	49	1.0	-73.90	362.15	11.53	-62.37
O=C([O-])C([NH2+]C1CC[N@H+]2CCCC2C1)C1=CC2=CC=CC=C2C=C1	REAL300018001916	1	49	1.0	-75.93	355.91	11.67	-64.26
O=C([O-])C(NC1CC[N@@H+]2CCCC2C1)C1=CC2=CC=CC=C2C=C1	REAL300018001916	1	48	0.0	-50.07	358.67	10.92	-39.15
O=C([O-])C(NC1CC[N@H+]2CCCC2C1)C1=CC2=CC=CC=C2C=C1	REAL300018001916	1	48	0.0	-51.64	360.06	10.46	-41.18
O=C([O-])C([NH2+]C1CCC2(CCCCC2)CC1)C1=CC2=CC=CC=C2C=C1	REAL300018001917	0	55	0.0	-32.68	388.69	13.04	-19.64
CC([NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1)C(C)C1=CC=CC=C1	REAL300018001918	0	48	0.0	-33.21	359.93	12.61	-20.60
O=C([O-])C([NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)C1=CC2=CC=CC=C2C=C1	REAL300018001919	0	47	0.0	-35.97	374.52	12.24	-23.73
COC1=CC=CC2=C(C[NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)C=CC=C12	REAL300018001920	0	49	0.0	-31.13	388.77	12.62	-18.51
O=C([O-])C(NCC1=CC=NN1CC1CC1)C1=CC2=CC=CC=C2C=C1	REAL300018001921	0	45	-1.0	-47.42	375.55	10.11	-37.31
CC(CCC1=CC=CN=C1)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001922	0	47	0.0	-34.83	373.06	11.50	-23.33
CC(C)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001923	0	48	0.0	-30.92	381.59	13.11	-17.81
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)O1	REAL300018001924	0	40	-1.0	-52.58	358.19	3.24	-49.34
O=C([O-])C([NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1)C1=CC2=CC=CC=C2C=C1	REAL300018001925	0	50	0.0	-35.67	398.90	14.19	-21.48
O=C([O-])C([NH2+]C1CCC2(CCOCC2)CC1)C1=CC2=CC=CC=C2C=C1	REAL300018001926	0	53	0.0	-33.85	378.34	10.63	-23.22
COC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1C	REAL300018001927	0	45	0.0	-33.25	360.60	9.29	-23.96
CCC1=CNC(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=N1	REAL300018001928	0	41	-1.0	-49.48	343.75	8.15	-41.33
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1Cl)C1=CC2=CC=CC=C2C=C1	REAL300018001929	0	42	0.0	-34.03	361.70	12.41	-21.62
O=C([O-])C(NCC1=CC2=CN=CC=C2O1)C1=CC2=CC=CC=C2C=C1	REAL300018001930	0	40	-1.0	-47.67	343.44	8.90	-38.77
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)F)S1)C1=CC2=CC=CC=C2C=C1	REAL300018001931	0	39	0.0	-31.33	350.89	11.47	-19.86
CC1=C2C=C(CNC(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)NC2=CC=C1	REAL300018001932	0	45	-1.0	-51.51	375.26	10.76	-40.75
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)NC2=CC=C1	REAL300018001932	1	46	0.0	-33.20	372.27	11.72	-21.48
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC1	REAL300018001933	0	49	0.0	-29.94	372.35	10.67	-19.27
O=C([O-])C([NH2+]CC1=CSC(C(F)(F)F)=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001934	0	39	0.0	-35.98	351.98	11.33	-24.65
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C(C)=C1	REAL300018001935	0	52	0.0	-30.89	403.98	12.68	-18.21
CC1=C(C)NC(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=N1	REAL300018001936	0	41	-1.0	-50.17	342.07	7.94	-42.23
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1OC1CC1	REAL300018001937	0	51	0.0	-35.89	409.83	12.03	-23.86
O=C([O-])C([NH2+]C1CCC2(CCCC2)CC1)C1=CC2=CC=CC=C2C=C1	REAL300018001938	0	52	0.0	-32.00	376.16	12.66	-19.34
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)N=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001939	0	41	0.0	-35.73	349.47	10.24	-25.49
O=C([O-])C([NH2+]C1CCC2=CC=CC=C2CC1)C1=CC2=CC=CC=C2C=C1	REAL300018001940	0	49	0.0	-31.89	371.98	13.15	-18.74
O=C([O-])C(NCC1=NC=C(Br)S1)C1=CC2=CC=CC=C2C=C1	REAL300018001941	0	34	-1.0	-52.17	328.92	8.03	-44.14
CCC1(C)CCC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC1	REAL300018001942	0	51	0.0	-32.09	367.68	11.90	-20.19
O=C([O-])C([NH2+]C1CCCC2=CC=CC=C2C1)C1=CC2=CC=CC=C2C=C1	REAL300018001943	0	49	0.0	-35.87	371.00	13.13	-22.74
CN1C=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C(C(F)F)=N1	REAL300018001944	0	42	0.0	-36.52	345.31	9.67	-26.85
CC([NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1)C1CCCCCC1	REAL300018001945	0	51	0.0	-31.25	364.03	12.20	-19.05
CC(NC(C(=O)[O-])C1=CC2=CC=CC=C2C=C1)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018001946	0	50	-1.0	-56.63	405.71	12.58	-44.05
CCC1(CC)CCC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC1	REAL300018001947	0	54	0.0	-32.18	382.11	12.44	-19.74
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCOC2)C1=CC2=CC=CC=C2C=C1	REAL300018001948	0	47	0.0	-30.26	364.31	11.05	-19.21
O=C([O-])C([NH2+]CC1CC1C1=CC=C(F)C=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001949	0	46	0.0	-36.41	376.93	13.37	-23.04
CC(CC1=COC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001950	0	48	0.0	-40.36	384.87	12.87	-27.49
NS(=O)(=O)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001951	0	44	0.0	-38.10	375.55	6.14	-31.96
NS(=O)(=O)C1=CC=CC(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001951	1	43	-1.0	-54.02	375.01	5.06	-48.96
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001952	0	44	-1.0	-45.96	360.07	9.39	-36.57
CC1=CC=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)NC2=C1	REAL300018001953	0	46	0.0	-32.44	372.70	11.73	-20.71
O=C([O-])C([NH2+]CC1=C2CCCN2N=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001954	0	43	0.0	-33.26	347.85	9.79	-23.47
O=C([O-])C(NCC1=NN2CCCC2=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001955	0	42	-1.0	-58.91	346.44	8.60	-50.31
O=C([O-])C(NCC1=NC=C(C(F)(F)F)S1)C1=CC2=CC=CC=C2C=C1	REAL300018001956	0	37	-1.0	-50.81	347.83	8.54	-42.27
O=C([O-])C([NH2+]C1CCCCC(C2=CC=CC=C2)C1)C1=CC2=CC=CC=C2C=C1	REAL300018001957	0	55	0.0	-34.62	408.88	14.47	-20.15
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C1	REAL300018001958	0	48	0.0	-31.47	361.89	11.89	-19.58
O=C([O-])C(NCC1=CC2=CC=CN=C2O1)C1=CC2=CC=CC=C2C=C1	REAL300018001959	0	40	-1.0	-61.20	343.77	7.67	-53.53
CC1=CC(C)=CC(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)C=C2)=C1	REAL300018001960	0	55	0.0	-33.59	438.37	15.93	-17.66
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CC=C1N1C=NC=N1	REAL300018001961	0	48	0.0	-37.98	395.76	14.73	-23.25
CC1CCCC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC1	REAL300018001962	0	48	0.0	-29.99	351.82	11.56	-18.43
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC1	REAL300018001963	0	51	0.0	-33.37	369.02	12.20	-21.17
CC1(C)CCCC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC1	REAL300018001964	0	51	0.0	-32.36	359.32	11.69	-20.67
CC(C)(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC1	REAL300018001965	0	57	0.0	-33.21	399.35	12.98	-20.23
CC1CC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CCN1C	REAL300018001966	0	47	0.0	-31.76	352.57	8.58	-23.18
CC1CC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC[N@@H+]1C	REAL300018001966	1	48	1.0	-74.31	356.05	10.92	-63.39
CC1CC([NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)CC[N@H+]1C	REAL300018001966	1	48	1.0	-75.13	346.92	10.51	-64.62
O=C([O-])C(NCC1=CC2=CC(F)=CC=C2O1)C1=CC2=CC=CC=C2C=C1	REAL300018001967	0	41	-1.0	-53.22	356.71	10.78	-42.44
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)F)C=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001968	0	46	0.0	-38.57	384.40	11.70	-26.87
COCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=C1	REAL300018001969	0	46	0.0	-33.92	376.43	10.91	-23.01
CN(C)CC1=NC(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CS1	REAL300018001970	0	45	-1.0	-58.95	383.40	6.72	-52.23
O=C([O-])C([NH2+]CC1=CC=C(SC2=CC=CC=C2)C=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001971	0	50	0.0	-34.28	421.96	15.29	-18.99
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001972	0	56	0.0	-41.46	432.99	12.36	-29.10
CC1=CC=C(CC[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1	REAL300018001973	0	45	0.0	-35.87	364.27	12.64	-23.23
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1OC	REAL300018001974	0	50	0.0	-33.06	391.51	10.90	-22.16
O=C([O-])C([NH2+]CC1=CC=CC=C1C1CC1)C1=CC2=CC=CC=C2C=C1	REAL300018001975	0	46	0.0	-30.00	360.56	13.08	-16.92
CC1=C(Br)C=C(CNC(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)S1	REAL300018001976	0	38	-1.0	-47.01	353.55	10.57	-36.44
CC1=C(Br)C=C(C[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)S1	REAL300018001976	1	39	0.0	-30.69	352.01	11.63	-19.06
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1F)C1=CC2=CC=CC=C2C=C1	REAL300018001977	0	42	0.0	-41.12	354.74	12.07	-29.05
CC1=CC(CC[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)=CC(C)=C1	REAL300018001978	0	48	0.0	-35.46	384.35	13.26	-22.20
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C(C)=C1OC	REAL300018001979	0	56	0.0	-40.54	430.98	12.23	-28.31
COC1=CC=C(N2C=C(C[NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)C=N2)C=C1	REAL300018001980	0	50	0.0	-35.54	409.69	11.69	-23.85
CC(CCC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001981	0	45	0.0	-32.45	366.88	12.20	-20.25
COCCC1=CC=C(OCC(C)[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=C1	REAL300018001982	0	56	0.0	-30.29	442.12	11.92	-18.37
O=C([O-])C([NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1)C1=CC2=CC=CC=C2C=C1	REAL300018001983	0	52	0.0	-32.12	406.37	14.70	-17.42
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CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001985	0	45	0.0	-33.23	354.95	10.16	-23.07
CN1N=CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)=CN=C21	REAL300018001986	0	44	0.0	-37.76	365.68	10.32	-27.44
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001987	0	48	0.0	-33.84	390.10	13.39	-20.45
COCC(CC1CCOCC1)[NH2+]C(C(=O)[O-])C1=CC2=CC=CC=C2C=C1	REAL300018001988	0	53	0.0	-29.39	398.25	9.32	-20.07
CN1C=C(CCC[NH2+]C(C(=O)[O-])C2=CC3=CC=CC=C3C=C2)C=N1	REAL300018001989	0	45	0.0	-38.49	365.86	10.50	-27.99
CN1CCN(C2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)C=N2)CC1	REAL300018001990	0	54	0.0	-35.75	423.41	9.44	-26.31
C[NH+]1CCN(C2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)C=N2)CC1	REAL300018001990	1	55	1.0	-70.87	426.31	11.81	-59.06
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O=C([O-])C([NH2+]CC1=CC=C(F)N=C1)C1=CC2=CC=CC=C2C=C1	REAL300018001995	0	38	0.0	-35.26	321.31	9.32	-25.94
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CC1(C)CC2(CC([NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)C2)CO1	REAL300018001997	0	50	0.0	-35.92	384.41	10.70	-25.22
CC1CC2(CC([NH2+]C(C(=O)[O-])C3=CC4=CC=CC=C4C=C3)C2)CO1	REAL300018001998	0	47	0.0	-36.93	357.51	9.79	-27.14
O=C([O-])C([NH2+]C1CCOC2=CC=CC=C2C1)C1=CC2=CC=CC=C2C=C1	REAL300018001999	0	47	0.0	-34.15	364.77	11.41	-22.74
O=C([O-])C([NH2+]C1CCCC2=C(C=CS2)C1)C1=CC2=CC=CC=C2C=C1	REAL300018002000	0	46	0.0	-36.82	365.32	12.39	-24.43
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=C1F	REAL300018009597	0	41	0.0	-35.57	336.71	9.46	-26.11
CC(C)=CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009599	0	47	0.0	-32.03	359.11	9.84	-22.19
CC1(C)CC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)CC(C)(C)C1	REAL300018009600	0	53	0.0	-33.21	380.28	10.06	-23.15
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009601	0	51	0.0	-37.03	400.06	10.95	-26.08
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C(Cl)=C1OC	REAL300018009602	0	46	0.0	-37.78	382.30	8.46	-29.32
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)C(Cl)=C1OC	REAL300018009602	1	45	-1.0	-51.22	384.45	7.44	-43.78
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O=C([O-])C([NH2+]CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=C2OCCC2=C1	REAL300018009626	0	42	0.0	-33.32	357.31	8.58	-24.74
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=C1	REAL300018009628	0	52	0.0	-35.23	417.60	11.79	-23.44
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009629	0	51	0.0	-34.63	398.26	10.13	-24.50
O=C([O-])C([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=CC=C2OCCC2=C1	REAL300018009630	0	45	0.0	-35.39	370.18	11.00	-24.39
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CC(C)CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009633	0	49	0.0	-32.89	368.80	9.94	-22.95
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)S1	REAL300018009634	0	40	-1.0	-49.90	345.70	8.47	-41.43
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)S1	REAL300018009634	1	41	0.0	-32.56	344.91	9.47	-23.09
CN1C2=CC=CC=C2N=C1CNC(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009635	0	43	-1.0	-47.97	357.21	8.06	-39.91
O=C([O-])C([NH2+]CC1=CC=C2OCCC2=C1)C1=CC=C2OCCC2=C1	REAL300018009636	0	43	0.0	-34.93	347.20	8.63	-26.30
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CS(=O)(=O)NC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=C1	REAL300018009639	0	46	0.0	-41.46	384.90	5.50	-35.96
O=C([O-])C([NH2+]CC1=C2C=CNC2=CC=C1)C1=CC=C2OCCC2=C1	REAL300018009640	0	42	0.0	-32.82	340.09	8.74	-24.08
O=C([O-])C([NH2+]CC1=CC=C2C=CNC2=C1)C1=CC=C2OCCC2=C1	REAL300018009641	0	42	0.0	-34.90	342.68	8.80	-26.10
CC1=NN(C)C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)=C1	REAL300018009642	0	40	-1.0	-50.84	334.91	5.88	-44.96
CC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009643	0	41	0.0	-32.54	335.01	9.19	-23.35
O=C([O-])C([NH2+]CC1=CC=CC2=C1OC(F)(F)O2)C1=CC=C2OCCC2=C1	REAL300018009644	0	41	0.0	-41.29	350.87	7.88	-33.41
O=C([O-])C(NCC1=CC=CC2=C1OC(F)(F)O2)C1=CC=C2OCCC2=C1	REAL300018009644	1	40	-1.0	-59.34	351.70	6.87	-52.47
CC1(C)CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)=CC=C2O1	REAL300018009645	0	52	0.0	-34.36	401.93	10.61	-23.75
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009646	0	53	0.0	-32.18	384.50	11.56	-20.62
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1=CC=C2OCCC2=C1	REAL300018009647	0	47	0.0	-37.42	380.54	10.44	-26.98
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1=CC=C2OCCC2=C1	REAL300018009648	0	47	0.0	-37.27	380.73	10.44	-26.83
C[NH+]1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)C=C2)CC1	REAL300018009649	0	56	1.0	-70.42	423.43	9.87	-60.55
CN1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)C=C2)CC1	REAL300018009649	1	55	0.0	-33.76	420.53	7.49	-26.27
O=C([O-])C([NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1)C1=CC=C2OCCC2=C1	REAL300018009650	0	47	0.0	-37.09	391.32	7.24	-29.85
O=C([O-])C([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1=CC=C2OCCC2=C1	REAL300018009651	0	48	0.0	-37.73	370.41	6.59	-31.14
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=N2)CC1)C1=CC=C2OCCC2=C1	REAL300018009652	0	52	0.0	-33.52	397.62	7.67	-25.85
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC=C2OCCC2=C1	REAL300018009653	0	45	0.0	-39.27	375.23	10.03	-29.24
O=C([O-])C(NCC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC=C2OCCC2=C1	REAL300018009653	1	44	-1.0	-52.51	377.60	9.00	-43.51
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=CC=C2OCCC2=C1	REAL300018009654	0	45	0.0	-38.64	385.55	10.49	-28.15
O=C([O-])C(NCC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=CC=C2OCCC2=C1	REAL300018009654	1	44	-1.0	-51.82	387.67	9.52	-42.30
CC(C)(C)N1C=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=N1	REAL300018009655	0	47	0.0	-36.37	372.74	8.57	-27.80
CC(C)(C)N1C=C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)C=N1	REAL300018009655	1	46	-1.0	-54.01	374.87	7.61	-46.40
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)C1=CC=C2OCCC2=C1	REAL300018009656	0	45	0.0	-37.24	382.24	9.48	-27.76
O=C([O-])C([NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1)C1=CC=C2OCCC2=C1	REAL300018009657	0	58	1.0	-68.77	441.77	11.72	-57.05
O=C([O-])C(NCC1=CC=C(C2=CC=CC(Cl)=C2)S1)C1=CC=C2OCCC2=C1	REAL300018009658	0	44	-1.0	-50.24	394.45	10.95	-39.29
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1)C1=CC=C2OCCC2=C1	REAL300018009658	1	45	0.0	-36.26	393.97	12.03	-24.23
O=C([O-])C([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1=CC=C2OCCC2=C1	REAL300018009659	0	48	0.0	-36.21	379.01	8.63	-27.58
O=C([O-])C(NCC1=CN=C(N2CCCC2)N=C1)C1=CC=C2OCCC2=C1	REAL300018009659	1	47	-1.0	-49.82	381.14	7.67	-42.15
O=C([O-])C([NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1)C1=CC=C2OCCC2=C1	REAL300018009660	0	51	0.0	-37.42	416.14	10.28	-27.14
O=C([O-])C([NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1)C1=CC=C2OCCC2=C1	REAL300018009661	0	51	0.0	-36.24	414.02	10.34	-25.90
C[NH+](C)CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=C1	REAL300018009662	0	54	1.0	-69.10	418.23	10.43	-58.67
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=C1	REAL300018009663	0	49	0.0	-33.35	394.37	8.22	-25.13
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=C1Cl	REAL300018009664	0	42	0.0	-33.74	356.84	8.64	-25.10
O=C([O-])C(NCC1=CSC(C2=CC=CC=N2)=N1)C1=CC=C2OCCC2=C1	REAL300018009665	0	42	-1.0	-54.73	371.20	6.59	-48.14
COC1=NC=C(Br)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009666	0	41	0.0	-33.19	357.04	6.13	-27.06
COC1=NC=C(Br)C=C1CNC(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009666	1	40	-1.0	-45.87	358.16	5.05	-40.82
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009667	0	41	0.0	-35.97	335.77	5.53	-30.44
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009667	1	40	-1.0	-48.82	336.81	4.46	-44.36
O=C([O-])C([NH2+]CC1=CC=C(Br)C=N1)C1=CC=C2OCCC2=C1	REAL300018009668	0	37	0.0	-29.34	326.28	7.52	-21.82
O=C([O-])C(NCC1=CC=C(Br)C=N1)C1=CC=C2OCCC2=C1	REAL300018009668	1	36	-1.0	-53.98	328.67	6.50	-47.48
O=C([O-])C(NCC1=CN=C(N2CCOCC2)S1)C1=CC=C2OCCC2=C1	REAL300018009669	0	46	-1.0	-49.99	385.80	5.10	-44.89
O=C([O-])C([NH2+]CC1=CC=CC2=NC=CC=C12)C1=CC=C2OCCC2=C1	REAL300018009670	0	43	0.0	-34.33	347.42	9.05	-25.28
O=C([O-])C([NH2+]CC1=CC=CC(OCC(F)(F)F)=C1)C1=CC=C2OCCC2=C1	REAL300018009671	0	45	0.0	-33.86	382.24	9.48	-24.38
CC1=NC=C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)S1	REAL300018009672	0	36	-1.0	-51.18	319.05	5.69	-45.49
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCO2)C1=CC=C2OCCC2=C1	REAL300018009673	0	44	0.0	-30.62	354.21	8.00	-22.62
O=C([O-])C(NCC1=CC=CC2=C1OCCO2)C1=CC=C2OCCC2=C1	REAL300018009673	1	43	-1.0	-53.13	354.03	6.87	-46.26
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCCO2)C1=CC=C2OCCC2=C1	REAL300018009674	0	47	0.0	-34.16	371.58	8.73	-25.43
O=C([O-])C(NCC1=CC=CC2=C1OCCCO2)C1=CC=C2OCCC2=C1	REAL300018009674	1	46	-1.0	-54.46	372.57	7.67	-46.79
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)C1=CC=C2OCCC2=C1	REAL300018009675	0	45	0.0	-33.71	372.03	11.08	-22.63
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C1=CC=C2OCCC2=C1	REAL300018009676	0	45	0.0	-34.04	368.14	10.96	-23.08
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=C2OCCC2=C1	REAL300018009677	0	46	0.0	-37.17	379.15	10.04	-27.13
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CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009774	0	44	0.0	-39.61	365.49	10.53	-29.08
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O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2C=C1)C1=CC=C2OCCC2=C1	REAL300018009779	0	43	0.0	-35.82	350.99	9.23	-26.59
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CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)SC=N1	REAL300018009784	1	37	0.0	-32.39	314.40	6.54	-25.85
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CC(CC1=CN=CC=N1)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009786	0	42	0.0	-35.95	333.71	7.13	-28.82
CC(C)(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=N1	REAL300018009787	0	48	0.0	-36.06	382.93	8.74	-27.32
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)C=N1	REAL300018009787	1	47	-1.0	-46.17	382.56	7.62	-38.55
COC1=CC=CC=C1N1CCC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)CC1	REAL300018009788	0	54	0.0	-33.50	411.42	8.68	-24.82
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C(Cl)=C1	REAL300018009789	0	41	0.0	-26.66	344.10	9.86	-16.80
CC1=CC=C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)C(Cl)=C1	REAL300018009789	1	40	-1.0	-51.60	346.89	8.84	-42.76
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=C2OCCC2=C1	REAL300018009790	0	40	0.0	-39.93	350.66	9.79	-30.14
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CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=CC=C1OC1=CC=CN=C1	REAL300018009792	0	51	0.0	-35.64	415.29	10.63	-25.01
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CC1=CC(F)=CC=C1C1=CC=C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)O1	REAL300018009799	0	47	-1.0	-48.80	399.46	10.37	-38.43
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CCC1CC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)CCO1	REAL300018009801	0	45	0.0	-33.29	343.17	7.36	-25.93
CC(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)CCO1	REAL300018009802	0	48	0.0	-32.59	360.19	7.89	-24.70
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CC(C)CC(C)CC(C)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009805	0	52	0.0	-32.96	380.99	10.07	-22.89
CC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=C1	REAL300018009806	0	47	0.0	-35.26	368.74	10.75	-24.51
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=C1C(C)(C)C	REAL300018009807	0	54	0.0	-32.14	410.66	10.74	-21.40
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)O1	REAL300018009808	0	41	-1.0	-50.85	347.26	5.68	-45.17
CC(C)(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=C1	REAL300018009809	0	51	0.0	-30.97	390.39	9.89	-21.08
CC(C[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1)C1CCCCC1	REAL300018009810	0	50	0.0	-32.99	365.24	10.17	-22.82
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O=C([O-])C([NH2+]C1CCC2=CC=CC(Cl)=C2C1)C1=CC=C2OCCC2=C1	REAL300018009812	0	45	0.0	-35.71	362.56	10.73	-24.98
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C(C)=C1	REAL300018009813	0	48	0.0	-31.75	375.56	9.57	-22.18
COC1=CC(C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009814	0	45	0.0	-28.62	360.86	8.81	-19.81
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009815	0	40	0.0	-30.47	350.08	7.97	-22.50
NC1=C(Cl)C=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009815	1	39	-1.0	-40.64	350.12	6.84	-33.80
O=C([O-])C([NH2+]C1CCC(C2=CC=C(F)C=C2)C1)C1=CC=C2OCCC2=C1	REAL300018009816	0	48	0.0	-35.40	377.25	11.13	-24.27
CC1=NC(C)=C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)O1	REAL300018009817	0	39	-1.0	-49.58	330.17	3.93	-45.65
COCC1=CSC(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)=C1	REAL300018009818	0	41	-1.0	-51.35	357.88	6.56	-44.79
COCC1=CSC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=C1	REAL300018009818	1	42	0.0	-32.00	356.83	7.62	-24.38
CCCC1=CC=C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)S1	REAL300018009819	0	43	-1.0	-46.52	366.03	9.13	-37.39
CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)S1	REAL300018009819	1	44	0.0	-33.09	366.40	10.25	-22.84
CC(C)N1C=CN=C1CNC(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009820	0	43	-1.0	-49.41	352.97	7.61	-41.80
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=CC=C1[N+](=O)[O-]	REAL300018009821	0	43	0.0	-35.71	347.84	9.78	-25.93
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=CC=C1Br	REAL300018009822	0	41	0.0	-33.49	348.89	9.91	-23.58
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=CC=C1Cl	REAL300018009823	0	42	0.0	-35.27	356.85	8.64	-26.63
CC1=CC(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)=CS1	REAL300018009824	0	37	-1.0	-46.96	322.81	7.42	-39.54
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=CS1	REAL300018009824	1	38	0.0	-32.04	323.18	8.54	-23.50
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC=C1)C1=CC=C2OCCC2=C1	REAL300018009825	0	41	0.0	-35.60	337.33	9.09	-26.51
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O=C([O-])C([NH2+]CC1=CN=C(C(F)(F)F)S1)C1=CC=C2OCCC2=C1	REAL300018009827	0	37	0.0	-35.31	337.38	7.19	-28.12
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CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009828	0	44	0.0	-36.17	355.21	7.90	-28.27
O=C([O-])C(NCC1=NN2CCCCC2=C1)C1=CC=C2OCCC2=C1	REAL300018009829	0	44	-1.0	-54.96	356.71	7.13	-47.83
CCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=C1	REAL300018009830	0	44	0.0	-31.54	354.20	10.22	-21.32
COC1=NC=C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)S1	REAL300018009831	0	37	-1.0	-48.82	329.62	3.40	-45.42
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O=C([O-])C([NH2+]CC1=CN=C2C=CC(Cl)=CN12)C1=CC=C2OCCC2=C1	REAL300018009835	0	41	0.0	-34.07	353.56	9.68	-24.39
O=C([O-])C([NH2+]C1C[C@@H]2CC[C@@H](C2)C1)C1=CC=C2OCCC2=C1	REAL300018009836	0	45	0.0	-28.12	312.77	9.61	-18.51
CC1=CC=CN2C(C[NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)=CN=C12	REAL300018009837	0	44	0.0	-33.91	358.29	9.77	-24.14
CCN1N=CN=C1CNC(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009838	0	39	-1.0	-43.90	328.90	6.81	-37.09
CN1C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=CN=C1Cl	REAL300018009839	0	38	0.0	-37.11	327.65	7.66	-29.45
CN1C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)=CN=C1Cl	REAL300018009839	1	37	-1.0	-50.12	328.69	6.60	-43.52
CN1C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=CN=C1Br	REAL300018009840	0	38	0.0	-37.14	331.94	7.68	-29.46
CN1C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)=CN=C1Br	REAL300018009840	1	37	-1.0	-50.44	332.99	6.62	-43.82
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O=C([O-])C([NH2+]CC1=CC2=C(F)C=CC=C2N1)C1=CC=C2OCCC2=C1	REAL300018009844	0	42	0.0	-37.78	349.70	8.80	-28.98
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CCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)=N1	REAL300018009846	0	43	-1.0	-47.75	359.81	5.29	-42.46
CC1=C(Cl)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009847	0	41	0.0	-32.22	335.15	9.68	-22.54
O=C([O-])C(NCC1=CC2=CC=NC=C2S1)C1=CC=C2OCCC2=C1	REAL300018009848	0	39	-1.0	-47.14	342.92	7.46	-39.68
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2S1)C1=CC=C2OCCC2=C1	REAL300018009848	1	40	0.0	-37.38	342.12	8.49	-28.89
CC1=CC=CC2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)N21	REAL300018009849	0	44	0.0	-35.36	347.32	9.56	-25.80
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009850	0	50	0.0	-38.42	390.94	9.43	-28.99
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009851	0	50	0.0	-33.55	385.54	10.77	-22.78
C=CCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009852	0	47	0.0	-32.55	362.75	9.95	-22.60
CC1=CC(Cl)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=C1	REAL300018009853	0	41	0.0	-34.32	349.45	9.95	-24.37
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=C1	REAL300018009854	0	45	0.0	-34.14	365.05	8.49	-25.65
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009855	0	50	0.0	-26.19	363.91	8.05	-18.14
O=C([O-])C([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C1=CC=C2OCCC2=C1	REAL300018009856	0	43	0.0	-43.34	357.40	9.19	-34.15
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=CC2=CC=CN=C12	REAL300018009857	0	46	0.0	-35.15	371.23	9.95	-25.20
CC(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C1	REAL300018009858	0	50	0.0	-28.65	358.25	10.04	-18.61
CC1=C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)SN=N1	REAL300018009859	0	35	-1.0	-43.47	310.11	4.82	-38.65
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=C1C	REAL300018009860	0	51	0.0	-32.91	404.24	10.56	-22.35
COC1=C(C)C=NC(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)=C1C	REAL300018009861	0	46	-1.0	-49.60	373.42	6.47	-43.13
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009862	0	48	0.0	-29.67	383.30	10.35	-19.32
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C1	REAL300018009863	0	47	0.0	-28.98	342.07	9.60	-19.38
CS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)S1	REAL300018009864	0	40	-1.0	-57.87	365.20	4.48	-53.39
NC1=C(F)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009865	0	40	0.0	-31.55	322.35	6.96	-24.59
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)CCN1CC1=CC=CC=C1	REAL300018009866	0	56	0.0	-32.00	420.14	9.88	-22.12
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300018009866	1	57	1.0	-75.98	422.49	12.07	-63.91
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300018009866	1	57	1.0	-78.43	415.52	11.72	-66.71
CC1CC(NC(C(=O)[O-])C2=CC=C3OCCC3=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300018009866	1	56	0.0	-56.94	411.51	10.66	-46.28
CC1CC(NC(C(=O)[O-])C2=CC=C3OCCC3=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300018009866	1	56	0.0	-60.78	418.47	10.86	-49.92
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)C=C1)C1=CC=C2OCCC2=C1	REAL300018009867	0	41	0.0	-37.25	344.15	9.69	-27.56
O=C([O-])C(NCC1=CC2=CC(Cl)=CN=C2O1)C1=CC=C2OCCC2=C1	REAL300018009868	0	39	-1.0	-45.50	350.35	5.64	-39.86
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCC2)C1=CC=C2OCCC2=C1	REAL300018009869	0	45	0.0	-31.42	355.52	10.61	-20.81
O=C([O-])C(NCC1=NC(Cl)=CS1)C1=CC=C2OCCC2=C1	REAL300018009870	0	33	-1.0	-53.89	313.88	5.35	-48.54
COC1=NSC(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)=C1	REAL300018009871	0	37	-1.0	-48.11	329.42	3.71	-44.40
O=C([O-])C(NCC1=NC=CC2=CC=CC=C21)C1=CC=C2OCCC2=C1	REAL300018009872	0	42	-1.0	-58.12	350.06	8.03	-50.09
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=NN1C	REAL300018009873	0	41	0.0	-36.30	330.91	7.04	-29.26
CCN(CC)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=C1F	REAL300018009874	0	52	0.0	-32.88	410.46	9.93	-22.95
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=C(SC)C=C1OC	REAL300018009875	0	50	0.0	-33.89	404.07	8.90	-24.99
CN(C)C1=CC=C(N2CCC([NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)CC2)C=C1	REAL300018009876	0	58	0.0	-34.97	429.73	9.45	-25.52
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009877	0	49	0.0	-36.46	387.49	11.25	-25.21
O=C([O-])C([NH2+]C1CC2CCC(C2)C1)C1=CC=C2OCCC2=C1	REAL300018009878	0	45	0.0	-27.84	312.31	9.55	-18.29
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)CC(C2=CC=CC=C2)C1	REAL300018009879	0	54	0.0	-32.45	407.94	12.20	-20.25
O=C([O-])C(NCC1=CN=C(C2CC2)O1)C1=CC=C2OCCC2=C1	REAL300018009880	0	40	-1.0	-49.06	339.66	4.97	-44.09
CC(C)(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C1	REAL300018009881	0	47	0.0	-32.18	350.89	9.22	-22.96
O=C([O-])C(NCC1=NC2=CC=C(F)C=C2S1)C1=CC=C2OCCC2=C1	REAL300018009882	0	39	-1.0	-52.36	350.18	7.32	-45.04
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=CC2=CC=CC=C21	REAL300018009883	0	48	0.0	-34.93	385.79	10.38	-24.55
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=C1	REAL300018009884	0	44	0.0	-35.73	357.59	7.19	-28.54
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=C1	REAL300018009885	0	45	0.0	-33.65	367.76	9.05	-24.60
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=C1	REAL300018009886	0	48	0.0	-36.74	375.48	9.33	-27.41
CN1N=C(C2CC2)C=C1CNC(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009887	0	44	-1.0	-46.14	363.28	7.32	-38.82
O=C([O-])C([NH2+]C1CC[N@@H+]2CCCC2C1)C1=CC=C2OCCC2=C1	REAL300018009888	0	48	1.0	-78.16	351.83	9.10	-69.06
O=C([O-])C([NH2+]C1CC[N@H+]2CCCC2C1)C1=CC=C2OCCC2=C1	REAL300018009888	1	48	1.0	-77.92	345.39	9.26	-68.66
O=C([O-])C(NC1CC[N@@H+]2CCCC2C1)C1=CC=C2OCCC2=C1	REAL300018009888	1	47	0.0	-46.95	345.18	8.38	-38.57
O=C([O-])C(NC1CC[N@H+]2CCCC2C1)C1=CC=C2OCCC2=C1	REAL300018009888	1	47	0.0	-47.28	344.17	8.31	-38.97
O=C([O-])C([NH2+]C1CCC2(CCCCC2)CC1)C1=CC=C2OCCC2=C1	REAL300018009889	0	54	0.0	-32.87	378.65	10.63	-22.24
CC([NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1)C(C)C1=CC=CC=C1	REAL300018009890	0	47	0.0	-32.59	357.37	10.34	-22.25
O=C([O-])C([NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)C1=CC=C2OCCC2=C1	REAL300018009891	0	46	0.0	-35.59	364.22	9.81	-25.78
COC1=CC=CC2=C(C[NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)C=CC=C12	REAL300018009892	0	48	0.0	-32.22	378.73	10.22	-22.00
O=C([O-])C(NCC1=CC=NN1CC1CC1)C1=CC=C2OCCC2=C1	REAL300018009893	0	44	-1.0	-46.04	365.59	7.71	-38.33
CC(CCC1=CC=CN=C1)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009894	0	46	0.0	-36.63	361.09	9.05	-27.58
CC(C)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=C1	REAL300018009895	0	47	0.0	-31.12	370.21	10.67	-20.45
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)O1	REAL300018009896	0	39	-1.0	-51.53	348.30	0.80	-50.73
O=C([O-])C([NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1)C1=CC=C2OCCC2=C1	REAL300018009897	0	49	0.0	-36.40	388.71	11.75	-24.65
O=C([O-])C([NH2+]C1CCC2(CCOCC2)CC1)C1=CC=C2OCCC2=C1	REAL300018009898	0	52	0.0	-35.36	370.19	8.27	-27.09
COC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=C1C	REAL300018009899	0	44	0.0	-33.93	348.68	6.83	-27.10
CCC1=CNC(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)=N1	REAL300018009900	0	40	-1.0	-47.92	333.71	5.74	-42.18
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1Cl)C1=CC=C2OCCC2=C1	REAL300018009901	0	41	0.0	-34.29	351.65	10.00	-24.29
O=C([O-])C(NCC1=CC2=CN=CC=C2O1)C1=CC=C2OCCC2=C1	REAL300018009902	0	39	-1.0	-49.48	332.48	6.46	-43.02
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)F)S1)C1=CC=C2OCCC2=C1	REAL300018009903	0	38	0.0	-32.22	342.17	9.09	-23.13
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)NC2=CC=C1	REAL300018009904	0	45	0.0	-34.28	364.15	9.37	-24.91
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)CC1	REAL300018009905	0	48	0.0	-30.49	361.67	8.26	-22.23
O=C([O-])C([NH2+]CC1=CSC(C(F)(F)F)=C1)C1=CC=C2OCCC2=C1	REAL300018009906	0	38	0.0	-36.31	340.60	8.90	-27.41
O=C([O-])C(NCC1=CSC(C(F)(F)F)=C1)C1=CC=C2OCCC2=C1	REAL300018009906	1	37	-1.0	-45.37	341.55	7.81	-37.56
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C(C)=C1	REAL300018009907	0	51	0.0	-32.32	395.59	10.32	-22.00
CC1=C(C)NC(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)=N1	REAL300018009908	0	40	-1.0	-48.29	332.03	5.54	-42.75
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=C1OC1CC1	REAL300018009909	0	50	0.0	-35.97	399.77	9.63	-26.34
O=C([O-])C([NH2+]C1CCC2(CCCC2)CC1)C1=CC=C2OCCC2=C1	REAL300018009910	0	51	0.0	-32.61	366.71	10.26	-22.35
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)N=C1)C1=CC=C2OCCC2=C1	REAL300018009911	0	40	0.0	-36.41	339.41	7.83	-28.58
O=C([O-])C([NH2+]C1CCC2=CC=CC=C2CC1)C1=CC=C2OCCC2=C1	REAL300018009912	0	48	0.0	-32.45	361.52	10.74	-21.71
O=C([O-])C(NCC1=NC=C(Br)S1)C1=CC=C2OCCC2=C1	REAL300018009913	0	33	-1.0	-50.90	318.84	5.59	-45.31
CCC1(C)CCC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)CC1	REAL300018009914	0	50	0.0	-32.20	356.98	9.46	-22.74
O=C([O-])C([NH2+]C1CCCC2=CC=CC=C2C1)C1=CC=C2OCCC2=C1	REAL300018009915	0	48	0.0	-37.40	362.69	10.77	-26.63
CN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C(C(F)F)=N1	REAL300018009916	0	41	0.0	-30.83	340.22	7.41	-23.42
CN1C=C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)C(C(F)F)=N1	REAL300018009916	1	40	-1.0	-58.35	346.63	6.34	-52.01
CC([NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1)C1CCCCCC1	REAL300018009917	0	50	0.0	-30.59	352.97	9.83	-20.76
CC(NC(C(=O)[O-])C1=CC=C2OCCC2=C1)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018009918	0	49	-1.0	-53.82	393.48	10.11	-43.71
CCC1(CC)CCC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)CC1	REAL300018009919	0	53	0.0	-32.23	371.11	9.98	-22.25
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCOC2)C1=CC=C2OCCC2=C1	REAL300018009920	0	46	0.0	-30.75	354.21	8.64	-22.11
O=C([O-])C([NH2+]CC1CC1C1=CC=C(F)C=C1)C1=CC=C2OCCC2=C1	REAL300018009921	0	45	0.0	-38.40	359.61	10.66	-27.74
CC(CC1=COC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009922	0	47	0.0	-39.97	373.54	10.43	-29.54
NS(=O)(=O)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=C1	REAL300018009923	0	43	0.0	-38.22	364.23	3.70	-34.52
NS(=O)(=O)C1=CC=CC(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)=C1	REAL300018009923	1	42	-1.0	-52.09	364.97	2.65	-49.44
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009924	0	43	-1.0	-50.15	351.58	7.00	-43.15
CC1=CC=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)NC2=C1	REAL300018009925	0	45	0.0	-33.87	363.24	9.35	-24.52
O=C([O-])C([NH2+]CC1=C2CCCN2N=C1)C1=CC=C2OCCC2=C1	REAL300018009926	0	42	0.0	-33.87	336.46	7.35	-26.52
O=C([O-])C(NCC1=NN2CCCC2=C1)C1=CC=C2OCCC2=C1	REAL300018009927	0	41	-1.0	-56.04	338.63	6.32	-49.72
O=C([O-])C(NCC1=NC=C(C(F)(F)F)S1)C1=CC=C2OCCC2=C1	REAL300018009928	0	36	-1.0	-42.55	336.59	5.98	-36.57
O=C([O-])C([NH2+]C1CCCCC(C2=CC=CC=C2)C1)C1=CC=C2OCCC2=C1	REAL300018009929	0	54	0.0	-35.26	398.81	12.00	-23.26
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C1	REAL300018009930	0	47	0.0	-32.74	353.13	9.52	-23.22
O=C([O-])C(NCC1=CC2=CC=CN=C2O1)C1=CC=C2OCCC2=C1	REAL300018009931	0	39	-1.0	-49.76	333.43	5.18	-44.58
CC1=CC(C)=CC(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)C=C2)=C1	REAL300018009932	0	54	0.0	-34.71	428.33	13.52	-21.19
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=CC=C1N1C=NC=N1	REAL300018009933	0	47	0.0	-41.40	385.70	12.32	-29.08
CC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)CC1	REAL300018009934	0	47	0.0	-34.31	341.01	9.16	-25.15
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)CC1	REAL300018009935	0	50	0.0	-34.23	358.95	9.79	-24.44
CC1(C)CCCC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)CC1	REAL300018009936	0	50	0.0	-33.25	350.15	9.36	-23.89
CC(C)(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)CC1	REAL300018009937	0	56	0.0	-33.18	390.35	10.60	-22.58
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)CCN1C	REAL300018009938	0	46	0.0	-32.45	341.90	6.15	-26.30
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)CC[N@@H+]1C	REAL300018009938	1	47	1.0	-78.04	339.49	8.63	-69.41
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)CC[N@H+]1C	REAL300018009938	1	47	1.0	-76.78	336.87	8.10	-68.68
CC1CC(NC(C(=O)[O-])C2=CC=C3OCCC3=C2)CC[N@@H+]1C	REAL300018009938	1	46	0.0	-56.58	337.73	7.12	-49.46
CC1CC(NC(C(=O)[O-])C2=CC=C3OCCC3=C2)CC[N@H+]1C	REAL300018009938	1	46	0.0	-56.88	345.09	8.01	-48.87
O=C([O-])C(NCC1=CC2=CC(F)=CC=C2O1)C1=CC=C2OCCC2=C1	REAL300018009939	0	40	-1.0	-45.37	345.08	8.30	-37.07
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)F)C=C1)C1=CC=C2OCCC2=C1	REAL300018009940	0	45	0.0	-39.79	374.35	9.30	-30.49
O=C([O-])C([NH2+]CC1=CC2=C(C=C1OC(F)F)OCO2)C1=CC=C2OCCC2=C1	REAL300018009941	0	45	0.0	-35.77	375.16	7.09	-28.68
O=C([O-])C(NCC1=CC2=C(C=C1OC(F)F)OCO2)C1=CC=C2OCCC2=C1	REAL300018009941	1	44	-1.0	-53.02	376.16	6.08	-46.94
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C(Br)=C1	REAL300018009942	0	42	0.0	-27.61	357.07	8.62	-18.99
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)C(Br)=C1	REAL300018009942	1	41	-1.0	-50.61	357.24	7.50	-43.11
COCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=C1	REAL300018009943	0	45	0.0	-32.60	365.06	8.48	-24.12
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009944	0	48	0.0	-36.91	404.44	11.05	-25.86
CC1=NN(C2=CC=C(Cl)C=C2)C=C1CNC(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009944	1	47	-1.0	-50.86	408.19	10.06	-40.80
CN(C)CC1=NC(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)=CS1	REAL300018009945	0	44	-1.0	-50.09	374.65	4.48	-45.61
O=C([O-])C([NH2+]CC1=CC=C(SC2=CC=CC=C2)C=C1)C1=CC=C2OCCC2=C1	REAL300018009946	0	49	0.0	-34.70	410.59	12.86	-21.84
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009947	0	55	0.0	-41.77	421.69	9.88	-31.89
CC1=CC=C(CC[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=C1	REAL300018009948	0	44	0.0	-35.93	352.91	10.21	-25.72
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=C1OC	REAL300018009949	0	49	0.0	-33.55	381.44	8.48	-25.07
O=C([O-])C([NH2+]CC1=CC=CC=C1C1CC1)C1=CC=C2OCCC2=C1	REAL300018009950	0	45	0.0	-30.99	350.47	10.67	-20.32
CC1=C(Br)C=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)S1	REAL300018009951	0	38	0.0	-31.26	342.57	9.25	-22.01
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1F)C1=CC=C2OCCC2=C1	REAL300018009952	0	41	0.0	-34.80	343.36	9.62	-25.18
CC1=CC(CC[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=CC(C)=C1	REAL300018009953	0	47	0.0	-36.50	374.31	10.85	-25.65
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C(C)=C1OC	REAL300018009954	0	55	0.0	-40.05	419.65	9.76	-30.29
COC1=CC=C(N2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)C=N2)C=C1	REAL300018009955	0	49	0.0	-39.76	398.30	9.27	-30.49
COC1=CC=C(N2C=C(CNC(C(=O)[O-])C3=CC=C4OCCC4=C3)C=N2)C=C1	REAL300018009955	1	48	-1.0	-54.70	400.68	8.23	-46.47
CC(CCC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009956	0	44	0.0	-34.52	353.37	9.73	-24.79
COCCC1=CC=C(OCC(C)[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=C1	REAL300018009957	0	55	0.0	-31.09	432.92	9.51	-21.58
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009958	0	48	0.0	-38.64	399.88	11.21	-27.43
CC1=NN(C2=CC=CC=C2Cl)C=C1CNC(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009958	1	47	-1.0	-54.86	403.59	10.23	-44.63
O=C([O-])C([NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1)C1=CC=C2OCCC2=C1	REAL300018009959	0	51	0.0	-33.16	396.96	12.33	-20.83
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=N2)=NN1)C1=CC=C2OCCC2=C1	REAL300018009960	0	44	0.0	-38.82	366.19	6.98	-31.84
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009961	0	44	0.0	-33.92	344.92	7.75	-26.17
CN1N=CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)=CN=C21	REAL300018009962	0	43	0.0	-38.08	354.30	7.88	-30.20
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009963	0	47	0.0	-36.86	375.52	10.93	-25.93
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009964	0	50	0.0	-38.03	398.44	11.52	-26.51
COCC(CC1CCOCC1)[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009965	0	52	0.0	-30.93	383.80	7.84	-23.09
CN1C=C(CCC[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=N1	REAL300018009966	0	44	0.0	-39.99	357.13	8.13	-31.86
CN1CCN(C2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)C=N2)CC1	REAL300018009967	0	53	0.0	-36.78	412.76	7.01	-29.77
C[NH+]1CCN(C2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)C=N2)CC1	REAL300018009967	1	54	1.0	-71.65	417.58	9.44	-62.21
O=C([O-])C([NH2+]C1CC=C(C2=CC=C(Cl)C=C2)CC1)C1=CC=C2OCCC2=C1	REAL300018009968	0	49	0.0	-35.71	399.03	12.20	-23.51
O=C([O-])C(NCC1=C(C2CC2)N(C2=CC=CC=C2)N=N1)C1=CC=C2OCCC2=C1	REAL300018009969	0	50	-1.0	-63.16	411.17	9.26	-53.90
CC1CCC2=C(C1)SC(CNC(C(=O)[O-])C1=CC=C3OCCC3=C1)=N2	REAL300018009970	0	46	-1.0	-51.34	380.28	8.02	-43.32
CCC1=CN=C(CNC(C(=O)[O-])C2=CC=C3OCCC3=C2)S1	REAL300018009971	0	39	-1.0	-54.25	340.30	6.51	-47.74
O=C([O-])C([NH2+]CC1=CC=C(F)N=C1)C1=CC=C2OCCC2=C1	REAL300018009972	0	37	0.0	-39.74	312.57	6.94	-32.80
O=C([O-])C([NH2+]C1CCC2COCCC2C1)C1=CC=C2OCCC2=C1	REAL300018009973	0	49	0.0	-31.44	355.07	8.27	-23.17
CC1(C)CC2(CC([NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)C2)CO1	REAL300018009974	0	49	0.0	-33.55	375.28	8.30	-25.25
CC1CC2(CC([NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)C2)CO1	REAL300018009975	0	46	0.0	-35.20	350.34	7.48	-27.72
O=C([O-])C([NH2+]C1CCOC2=CC=CC=C2C1)C1=CC=C2OCCC2=C1	REAL300018009976	0	46	0.0	-35.08	355.30	9.00	-26.08
O=C([O-])C([NH2+]C1CCCC2=C(C=CS2)C1)C1=CC=C2OCCC2=C1	REAL300018009977	0	45	0.0	-37.72	355.30	9.97	-27.75
CN1C=NC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)=C21	REAL300018009978	0	44	0.0	-34.95	349.71	10.03	-24.92
COC1=CC=C(C)C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=C1	REAL300018009979	0	45	0.0	-33.99	355.63	8.69	-25.30
O=C([O-])C(NCC1=NOC(C2CCC2)=C1)C1=CC=C2OCCC2=C1	REAL300018009980	0	43	-1.0	-49.62	357.26	8.04	-41.58
CC1(C2=CC(CNC(C(=O)[O-])C3=CC=C4OCCC4=C3)=NO2)CC1	REAL300018009981	0	43	-1.0	-52.17	357.46	7.81	-44.36
CCC1=CC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009982	0	44	0.0	-29.93	342.95	10.00	-19.93
CC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=C1	REAL300018009983	0	41	0.0	-35.24	339.13	9.52	-25.72
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C(C)=C1C	REAL300018009984	0	47	0.0	-29.96	357.51	10.40	-19.56
O=C([O-])C(NCC1=CN=C2CCCCCN12)C1=CC=C2OCCC2=C1	REAL300018009985	0	47	-1.0	-54.31	368.41	8.13	-46.18
COC1=CC=C2SC(CNC(C(=O)[O-])C3=CC=C4OCCC4=C3)=CC2=C1	REAL300018009986	0	44	-1.0	-49.38	377.88	8.49	-40.89
COC1=CC=C2SC(C[NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)=CC2=C1	REAL300018009986	1	45	0.0	-32.96	376.92	9.57	-23.39
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NO1)C1=CC=C2OCCC2=C1	REAL300018009987	0	43	-1.0	-48.77	367.32	8.89	-39.88
CCN1CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)=CC=C21	REAL300018009988	0	50	0.0	-33.02	381.84	8.87	-24.15
CC1(C)CC2(CO1)CCC([NH2+]C(C(=O)[O-])C1=CC=C3OCCC3=C1)CC2	REAL300018009989	0	55	0.0	-34.26	398.59	9.11	-25.15
CSC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=C1Cl	REAL300018009990	0	42	0.0	-33.43	366.54	10.25	-23.18
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=CC=C1C1CC1	REAL300018009991	0	48	0.0	-32.44	378.33	11.40	-21.04
COC1=CC=CC2=C1CCCC([NH2+]C(C(=O)[O-])C1=CC=C3OCCC3=C1)C2	REAL300018009992	0	52	0.0	-37.74	390.54	10.17	-27.57
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)=CC=N1	REAL300018009993	0	44	0.0	-37.21	360.26	6.43	-30.78
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C3OCCC3=C2)C=C1C1CC1	REAL300018009994	0	48	0.0	-32.63	378.35	11.41	-21.22
CC1=NN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)C(C)=C2)C=C1	REAL300018009995	0	51	0.0	-38.79	403.08	11.07	-27.72
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C2OCCC2=C1	REAL300018009996	0	48	0.0	-37.22	398.28	10.99	-26.23
CC1=NN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C4OCCC4=C3)C=C2)C=C1Cl	REAL300018009997	0	48	0.0	-36.26	406.31	11.02	-25.24
O=C([O-])C([NH2+]C1CC(C2CCC2)C1)C1=CC=C2OCCC2=C1	REAL300018009998	0	45	0.0	-32.52	347.14	9.77	-22.75
O=C([O-])C(NCC1=CN=C(C2CCOCC2)O1)C1=CC=C2OCCC2=C1	REAL300018009999	0	47	-1.0	-50.61	384.63	4.18	-46.43
O=C([O-])C(NCC1=NOC(C2CC2)=C1)C1=CC=C2OCCC2=C1	REAL300018010000	0	40	-1.0	-52.25	339.52	7.39	-44.86
CC1=CC(C([NH2+]CC2=CC=C(C)C(F)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010670	0	42	0.0	-33.88	344.93	10.97	-22.91
CC1=CC(C([NH2+]C2CC(C)(C)CC(C)(C)C2)C(=O)[O-])=CC(C)=C1	REAL300018010672	0	54	0.0	-28.19	387.66	11.51	-16.68
CC1=CC(C([NH2+]C2CCC3=CC(Br)=CC=C3C2)C(=O)[O-])=CC(C)=C1	REAL300018010673	0	46	0.0	-34.36	376.69	12.40	-21.96
CC1=CC(C)=CC(C([NH2+]C(C)CCC2=CNC3=CC=CC=C23)C(=O)[O-])=C1	REAL300018010674	0	52	0.0	-35.50	406.96	12.43	-23.07
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C(Cl)=C1OC	REAL300018010675	0	47	0.0	-27.59	390.88	9.98	-17.61
COC1=CC=C(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)C(Cl)=C1OC	REAL300018010675	1	46	-1.0	-48.57	393.13	8.89	-39.68
CC1=CC(C)=CC(C(NCC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])=C1	REAL300018010676	0	45	-1.0	-48.40	384.14	11.76	-36.64
CC1=CC(C)=CC(C([NH2+]CC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])=C1	REAL300018010676	1	46	0.0	-31.47	385.57	12.88	-18.59
CC1=CC(C([NH2+]CC2=CC3=CC=CC=C3S2)C(=O)[O-])=CC(C)=C1	REAL300018010677	0	42	0.0	-28.67	354.30	11.77	-16.90
CC1=CC(C(NCC2=CC3=CC=CC=C3S2)C(=O)[O-])=CC(C)=C1	REAL300018010677	1	41	-1.0	-52.89	356.68	10.75	-42.14
CC1=CC(C)=CC(C([NH2+]CC2=CC=C(OC(C)C)C=C2)C(=O)[O-])=C1	REAL300018010678	0	49	0.0	-31.21	387.48	11.11	-20.10
CCCCCCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1	REAL300018010679	0	61	0.0	-31.02	477.05	14.41	-16.61
CC1=CC(C([NH2+]CC(C)CC2=CC=C(C(C)(C)C)C=C2)C(=O)[O-])=CC(C)=C1	REAL300018010680	0	60	0.0	-31.39	449.83	14.59	-16.80
CC1=CC(C)=CC(C([NH2+]CC2=CC=C(F)C(C)=C2)C(=O)[O-])=C1	REAL300018010681	0	42	0.0	-32.22	344.94	10.96	-21.26
CC1=CC(C)=CC(C([NH2+]CC2=C3NC=CC3=CC=C2)C(=O)[O-])=C1	REAL300018010682	0	43	0.0	-28.84	347.68	10.25	-18.59
CC1=CC(C(NCC2=CSC([N+](=O)[O-])=C2)C(=O)[O-])=CC(C)=C1	REAL300018010683	0	37	-1.0	-44.23	337.91	8.95	-35.28
CC1=CC(C([NH2+]CC2=CC=C(CC(C)C)C=C2)C(=O)[O-])=CC(C)=C1	REAL300018010684	0	51	0.0	-29.18	397.42	12.89	-16.29
CC1=CC=C(C2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC(C)=CC(C)=C3)=C2)C=C1	REAL300018010685	0	52	0.0	-31.12	413.85	14.35	-16.77
COC1=CC=C(Br)C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C1	REAL300018010686	0	43	0.0	-28.17	357.44	9.98	-18.19
COC1=CC=C(Br)C(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C1	REAL300018010686	1	42	-1.0	-50.00	361.43	8.98	-41.02
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1[N+](=O)[O-]	REAL300018010687	0	45	0.0	-36.82	372.41	10.97	-25.85
CC1=CC(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010688	0	39	0.0	-31.44	351.67	11.27	-20.17
CC1=CC(C)=CC(C([NH2+]CC2=CC=CC(C3=CC=CC=C3C)=C2)C(=O)[O-])=C1	REAL300018010689	0	52	0.0	-30.56	414.29	14.35	-16.21
CC1=CC(C([NH2+]CC2=CC=CC(OC(F)F)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010690	0	43	0.0	-32.57	357.46	9.85	-22.72
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1OCC	REAL300018010691	0	53	0.0	-33.28	420.68	11.30	-21.98
CC1=CC(C([NH2+]C2CCC(C(C)C)CC2)C(=O)[O-])=CC(C)=C1	REAL300018010692	0	51	0.0	-31.11	372.22	11.34	-19.77
CC1=CC(C([NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010693	0	42	0.0	-36.54	368.80	11.64	-24.90
CC1=CC(C([NH2+]CC2=CC=C(F)C=C2Br)C(=O)[O-])=CC(C)=C1	REAL300018010694	0	39	0.0	-25.22	338.99	10.82	-14.40
CC1=CC(C(NCC2=CC=C(F)C=C2Br)C(=O)[O-])=CC(C)=C1	REAL300018010694	1	38	-1.0	-48.06	341.13	9.75	-38.31
CC1=CC(C([NH2+]CC2=CC=C3OC(F)(F)OC3=C2)C(=O)[O-])=CC(C)=C1	REAL300018010695	0	42	0.0	-37.49	356.49	9.33	-28.16
CC1=CC(C)=CC(C([NH2+]CC2=CC=NC3=CC=CC=C23)C(=O)[O-])=C1	REAL300018010696	0	44	0.0	-31.36	352.72	10.46	-20.90
CC1=CC(C([NH2+]CC2=CC=CC(OC(F)(F)F)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010697	0	43	0.0	-33.67	364.23	10.06	-23.61
CC1=CC(C([NH2+]CC2=CC=C(S(C)(=O)=O)C=C2)C(=O)[O-])=CC(C)=C1	REAL300018010698	0	45	0.0	-39.29	378.90	7.79	-31.50
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1	REAL300018010699	0	53	0.0	-33.37	426.42	13.33	-20.04
CC1=CC(C([NH2+]C(C)CCOCC2=CC=CC=C2)C(=O)[O-])=CC(C)=C1	REAL300018010700	0	52	0.0	-32.36	404.79	11.58	-20.78
CC1=CC(C)=CC(C([NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)C(=O)[O-])=C1	REAL300018010701	0	46	0.0	-33.39	377.09	12.48	-20.91
CC1=CC(C)=CC(C([NH2+]CC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)C(=O)[O-])=C1	REAL300018010702	0	49	0.0	-32.67	409.14	14.20	-18.47
CC1=CC(C([NH2+]CC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010703	0	49	0.0	-32.65	409.17	14.19	-18.46
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)S1	REAL300018010704	0	42	0.0	-30.73	351.80	10.95	-19.78
CCC1=CC=C(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)S1	REAL300018010704	1	41	-1.0	-52.10	351.53	9.91	-42.19
CC1=CC(C(NCC2=NC3=CC=CC=C3N2C)C(=O)[O-])=CC(C)=C1	REAL300018010705	0	44	-1.0	-50.66	364.36	9.58	-41.08
CC1=CC(C([NH2+]CC2=CC=C3OCCC3=C2)C(=O)[O-])=CC(C)=C1	REAL300018010706	0	44	0.0	-32.90	354.10	10.11	-22.79
CC1=CC(C([NH2+]CC2=CSC(Br)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010707	0	36	0.0	-32.06	328.56	9.92	-22.14
CC1=CC(C([NH2+]CC2=CC=C(N3CCCC3)N=C2)C(=O)[O-])=CC(C)=C1	REAL300018010708	0	50	0.0	-33.70	392.14	10.17	-23.53
CC1=CC(C([NH2+]CC2=CC=CC(NS(C)(=O)=O)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010709	0	47	0.0	-38.77	391.81	6.98	-31.79
CC1=CC(C)=CC(C([NH2+]CC2=C3C=CNC3=CC=C2)C(=O)[O-])=C1	REAL300018010710	0	43	0.0	-31.05	349.27	10.28	-20.77
CC1=CC(C)=CC(C([NH2+]CC2=CC=C3C=CNC3=C2)C(=O)[O-])=C1	REAL300018010711	0	43	0.0	-31.64	348.27	10.26	-21.38
CC1=CC(C([NH2+]C(C)CC2=CC=CS2)C(=O)[O-])=CC(C)=C1	REAL300018010712	0	42	0.0	-28.32	339.56	10.62	-17.70
CC1=CC(C([NH2+]CC2=CC=CC3=C2OC(F)(F)O3)C(=O)[O-])=CC(C)=C1	REAL300018010713	0	42	0.0	-27.70	355.84	9.30	-18.40
CC1=CC(C(NCC2=CC=CC3=C2OC(F)(F)O3)C(=O)[O-])=CC(C)=C1	REAL300018010713	1	41	-1.0	-48.43	356.33	8.23	-40.20
CC1=CC(C([NH2+]CC2=CC=C3OC(C)(C)CCC3=C2)C(=O)[O-])=CC(C)=C1	REAL300018010714	0	53	0.0	-31.90	407.53	12.06	-19.84
CC1=CC(C)=CC(C([NH2+]C(C)CC(C)(C)C2=CC=CC=C2)C(=O)[O-])=C1	REAL300018010715	0	54	0.0	-30.20	391.79	13.16	-17.04
CC1=CC(C)=CC(C([NH2+]CC2=CC=CC(C3=CC=CN=C3)=C2)C(=O)[O-])=C1	REAL300018010716	0	48	0.0	-35.14	386.14	11.87	-23.27
CC1=CC(C)=CC(C([NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)C(=O)[O-])=C1	REAL300018010717	0	48	0.0	-33.76	387.65	11.92	-21.84
CC1=CC(C)=CC(C([NH2+]CC2=CC=C(N3CC[NH+](C)CC3)C=C2)C(=O)[O-])=C1	REAL300018010718	0	57	1.0	-67.75	430.33	11.35	-56.40
CC1=CC(C)=CC(C([NH2+]CC2=CC=C(N3CCN(C)CC3)C=C2)C(=O)[O-])=C1	REAL300018010718	1	56	0.0	-30.65	425.50	8.91	-21.74
CC1=CC(C)=CC(C([NH2+]CC2=CC=C(OC3=CN=CC=N3)C=C2)C(=O)[O-])=C1	REAL300018010719	0	48	0.0	-34.27	397.61	8.70	-25.57
CC1=CC(C([NH2+]C2CCN(C3=CN=CC=N3)CC2)C(=O)[O-])=CC(C)=C1	REAL300018010720	0	49	0.0	-36.01	377.33	8.06	-27.95
CC1=CC(C)=CC(C([NH2+]C2CCN(CC3=CC=C(Cl)C=C3)CC2)C(=O)[O-])=C1	REAL300018010721	0	54	0.0	-31.39	425.57	11.28	-20.11
CC1=CC(C([NH2+]C2CCN(CC3=CC=CC=C3Cl)CC2)C(=O)[O-])=CC(C)=C1	REAL300018010722	0	54	0.0	-30.07	424.78	11.24	-18.83
CC1=CC(C([NH2+]C2CCN(CC3=CC=CC=N3)CC2)C(=O)[O-])=CC(C)=C1	REAL300018010723	0	53	0.0	-34.81	404.76	9.18	-25.63
CC1=CC(C)=CC(C([NH2+]CC2=CN(C3=CC=C(F)C=C3)N=C2)C(=O)[O-])=C1	REAL300018010724	0	46	0.0	-36.42	382.14	11.51	-24.91
CC1=CC(C)=CC(C([NH2+]CC2=CN(C3=CC=C(Cl)C=C3)N=C2)C(=O)[O-])=C1	REAL300018010725	0	46	0.0	-35.86	392.46	11.96	-23.90
CC1=CC(C([NH2+]CC2=CN(C(C)(C)C)N=C2)C(=O)[O-])=CC(C)=C1	REAL300018010726	0	48	0.0	-34.14	380.98	10.08	-24.06
CC1=CC(C)=CC(C([NH2+]CC2=CC=C(OCC(F)(F)F)C=C2)C(=O)[O-])=C1	REAL300018010727	0	46	0.0	-33.40	389.13	10.95	-22.45
CC1=CC(C([NH2+]CC2=CC=C(OCC[NH+]3CCCC3)C=C2)C(=O)[O-])=CC(C)=C1	REAL300018010728	0	59	1.0	-65.13	449.99	13.23	-51.90
CC1=CC(C([NH2+]CC2=CC=C(C3=CC=CC(Cl)=C3)S2)C(=O)[O-])=CC(C)=C1	REAL300018010729	0	46	0.0	-29.71	402.81	13.55	-16.16
CC1=CC(C(NCC2=CC=C(C3=CC=CC(Cl)=C3)S2)C(=O)[O-])=CC(C)=C1	REAL300018010729	1	45	-1.0	-51.81	403.87	12.50	-39.31
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=CC=C1OCC(F)(F)F	REAL300018010730	0	50	0.0	-35.63	418.38	10.84	-24.79
CC1=CC(C)=CC(C([NH2+]CC2=CN=C(N3CCCC3)N=C2)C(=O)[O-])=C1	REAL300018010731	0	49	0.0	-34.30	387.23	10.14	-24.16
CC1=CC(C)=CC(C([NH2+]CC2=CC=C(OCC3=CC=NC=C3)C=C2)C(=O)[O-])=C1	REAL300018010732	0	52	0.0	-34.41	424.35	11.78	-22.63
CC1=CC(C)=CC(C([NH2+]CC2=CC=CC(OCC3=CC=CC=N3)=C2)C(=O)[O-])=C1	REAL300018010733	0	52	0.0	-34.71	422.26	11.85	-22.86
CC1=CC(C)=CC(C([NH2+]CC2=CC=C(OCC[NH+](C)C)C=C2)C(=O)[O-])=C1	REAL300018010734	0	55	1.0	-65.37	426.44	11.95	-53.42
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C1	REAL300018010735	0	50	0.0	-35.53	403.22	9.76	-25.77
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1Cl	REAL300018010736	0	43	0.0	-31.25	362.42	10.08	-21.17
CC1=CC(C([NH2+]CC2=CC3=CC(Cl)=CC(Cl)=C3OC2)C(=O)[O-])=CC(C)=C1	REAL300018010737	0	45	0.0	-33.88	397.10	11.82	-22.06
CC1=CC(C)=CC(C(NCC2=CSC(C3=CC=CC=N3)=N2)C(=O)[O-])=C1	REAL300018010738	0	43	-1.0	-57.62	379.31	8.18	-49.44
COC1=NC=C(Br)C=C1C[NH2+]C(C(=O)[O-])C1=CC(C)=CC(C)=C1	REAL300018010739	0	42	0.0	-31.70	365.33	7.63	-24.07
COC1=NC=C(Br)C=C1CNC(C(=O)[O-])C1=CC(C)=CC(C)=C1	REAL300018010739	1	41	-1.0	-50.79	366.54	6.59	-44.20
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC(C)=CC(C)=C1	REAL300018010740	0	42	0.0	-33.49	342.69	7.00	-26.49
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC(C)=CC(C)=C1	REAL300018010740	1	41	-1.0	-54.39	343.82	5.90	-48.49
CC1=CC(C([NH2+]CC2=CC=C(Br)C=N2)C(=O)[O-])=CC(C)=C1	REAL300018010741	0	38	0.0	-34.16	332.57	8.97	-25.19
CC1=CC(C(NCC2=CC=C(Br)C=N2)C(=O)[O-])=CC(C)=C1	REAL300018010741	1	37	-1.0	-48.80	335.58	7.99	-40.81
CC1=CC(C(NCC2=CN=C(N3CCOCC3)S2)C(=O)[O-])=CC(C)=C1	REAL300018010742	0	47	-1.0	-47.89	390.46	6.46	-41.43
CC1=CC(C([NH2+]CC2=CN=C(N3CCOCC3)S2)C(=O)[O-])=CC(C)=C1	REAL300018010742	1	48	0.0	-31.58	390.60	7.54	-24.04
CC1=CC(C([NH2+]CC2=CC=CC3=NC=CC=C23)C(=O)[O-])=CC(C)=C1	REAL300018010743	0	44	0.0	-32.57	350.96	10.42	-22.15
CC1=CC(C([NH2+]CC2=CC=CC(OCC(F)(F)F)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010744	0	46	0.0	-35.57	387.84	10.92	-24.65
CC1=CC(C([NH2+]CC2=CC=CC3=C2OCCO3)C(=O)[O-])=CC(C)=C1	REAL300018010745	0	45	0.0	-27.84	359.18	9.42	-18.42
CC1=CC(C(NCC2=CC=CC3=C2OCCO3)C(=O)[O-])=CC(C)=C1	REAL300018010745	1	44	-1.0	-54.83	360.95	8.35	-46.48
CC1=CC(C([NH2+]CC2=CC=CC3=C2OCCCO3)C(=O)[O-])=CC(C)=C1	REAL300018010746	0	48	0.0	-29.48	378.02	10.28	-19.20
CC1=CC(C(NCC2=CC=CC3=C2OCCCO3)C(=O)[O-])=CC(C)=C1	REAL300018010746	1	47	-1.0	-54.17	377.93	9.24	-44.93
CC1=CC(C([NH2+]C2CC(C3=CC=CC(Cl)=C3)C2)C(=O)[O-])=CC(C)=C1	REAL300018010747	0	46	0.0	-31.31	377.05	12.48	-18.83
CC1=CC(C([NH2+]C2CC(C3=CC=CC(Br)=C3)C2)C(=O)[O-])=CC(C)=C1	REAL300018010748	0	46	0.0	-31.18	381.61	12.57	-18.61
CC1=CC(C([NH2+]C2CC(C3=CC=CC=C3Cl)C2)C(=O)[O-])=CC(C)=C1	REAL300018010749	0	46	0.0	-29.78	373.55	12.38	-17.40
CC1=CC(C)=CC(C([NH2+]CC2=CN=C(C3=CC=CC=C3)N=C2)C(=O)[O-])=C1	REAL300018010750	0	47	0.0	-34.87	386.07	11.52	-23.35
CC1=CC(C)=CC(C(NCC2=CN=C(C3=CC=CC=C3)N=C2)C(=O)[O-])=C1	REAL300018010750	1	46	-1.0	-48.78	387.02	10.43	-38.35
CC1=CC(C)=CC(C([NH2+]CC2=CN=C(N3CCOCC3)N=C2)C(=O)[O-])=C1	REAL300018010751	0	50	0.0	-35.45	396.38	8.64	-26.81
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C1	REAL300018010752	0	49	0.0	-32.89	391.09	11.29	-21.60
C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1	REAL300018010753	0	48	0.0	-32.46	396.84	11.81	-20.65
CC1=CC(C)=CC(C(NCC2=CC(C3=CC=CC=C3)=CS2)C(=O)[O-])=C1	REAL300018010754	0	45	-1.0	-53.85	385.33	11.79	-42.06
CC1=CC(C)=CC(C([NH2+]CC2=CC(C3=CC=CC=C3)=CS2)C(=O)[O-])=C1	REAL300018010754	1	46	0.0	-31.01	382.33	12.79	-18.22
CC1=CC(C([NH2+]CC2=CC=C(F)C(C3=CC=CS3)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010755	0	46	0.0	-35.02	394.93	13.04	-21.98
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC(C)=CC(C)=C3)C=NC2=NN1	REAL300018010756	0	44	0.0	-38.65	361.29	8.78	-29.87
CC1=CC(C([NH2+]CC2=CC=CC(OC3CCCC3)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010757	0	53	0.0	-32.59	411.00	12.43	-20.16
CCC1=NC=C(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)S1	REAL300018010758	0	40	-1.0	-50.94	347.43	7.92	-43.02
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)S1	REAL300018010758	1	41	0.0	-31.18	346.39	8.97	-22.21
CC1=CC(C)=CC(C(NCC2=CN=C3C=CC=CN23)C(=O)[O-])=C1	REAL300018010759	0	41	-1.0	-56.93	346.13	9.65	-47.28
CC1=CC(C)=CC(C([NH2+]CC2=CN=C3C=CC=CN23)C(=O)[O-])=C1	REAL300018010759	1	42	0.0	-35.56	345.07	10.70	-24.86
CC1=CC(C)=CC(C(NCC2=CN=C(N(C)C)S2)C(=O)[O-])=C1	REAL300018010760	0	42	-1.0	-53.84	360.86	8.14	-45.70
CC1=CC(C)=CC(C([NH2+]CC2=CN=C(N(C)C)S2)C(=O)[O-])=C1	REAL300018010760	1	43	0.0	-31.87	359.08	9.30	-22.57
CC1=CC(C([NH2+]CC2=CC=CC(OC(C)C)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010761	0	49	0.0	-32.73	386.20	11.08	-21.65
CC1=CC=C(C2=NC(CNC(C(=O)[O-])C3=CC(C)=CC(C)=C3)=CS2)C=C1	REAL300018010762	0	47	-1.0	-53.02	405.29	10.73	-42.29
CC1=CC(C)=CC(C(NCC2=CSC(C(C)C)=N2)C(=O)[O-])=C1	REAL300018010763	0	43	-1.0	-52.42	367.06	8.24	-44.18
CC1=CC(C(NCC2=CSC(C3CC3)=N2)C(=O)[O-])=CC(C)=C1	REAL300018010764	0	41	-1.0	-58.75	355.70	8.44	-50.31
CC1=CC(C)=CC(C([NH2+]CC2=CC=CC(OCC3=CC=CC=C3F)=C2)C(=O)[O-])=C1	REAL300018010765	0	53	0.0	-33.49	433.22	13.71	-19.78
CC1=CC(C(NCC2=CSC(COC3=CC=CC=C3)=N2)C(=O)[O-])=CC(C)=C1	REAL300018010766	0	48	-1.0	-53.74	415.48	9.58	-44.16
CCC1=NC(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)=CS1	REAL300018010767	0	40	-1.0	-52.05	347.09	7.73	-44.32
CC1=CC(C([NH2+]C(C)CCC2=CC=CC(F)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010768	0	48	0.0	-34.16	377.33	12.38	-21.78
CC1=CC=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C1	REAL300018010769	0	51	0.0	-31.83	396.47	13.04	-18.79
CC1=CC(C)=CC(C([NH2+]C(C)CCC2=CC=CC(C(F)(F)F)=C2)C(=O)[O-])=C1	REAL300018010770	0	51	0.0	-32.31	413.79	13.36	-18.95
CC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1	REAL300018010771	0	51	0.0	-32.01	392.23	12.97	-19.04
CC1=CC(C([NH2+]C2CCN(C(C)C3=CC=CC=C3)C2)C(=O)[O-])=CC(C)=C1	REAL300018010772	0	54	0.0	-29.01	413.31	10.90	-18.11
CC1=CC(C)=CC(C([NH2+]C2CC[NH+](CC3CC3)CC2)C(=O)[O-])=C1	REAL300018010773	0	52	1.0	-74.07	383.90	11.64	-62.43
CC1=CC(C)=CC(C(NC2CC[NH+](CC3CC3)CC2)C(=O)[O-])=C1	REAL300018010773	1	51	0.0	-53.99	382.90	10.63	-43.36
CC1=CC(C)=CC(C([NH2+]C2CCN(CC3CC3)CC2)C(=O)[O-])=C1	REAL300018010773	1	51	0.0	-30.33	379.47	9.12	-21.21
CC1=CC=C(OCC2=NC(CNC(C(=O)[O-])C3=CC(C)=CC(C)=C3)=CS2)C=C1	REAL300018010774	0	51	-1.0	-53.70	436.88	10.25	-43.45
CC(C)=CCOC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1	REAL300018010775	0	62	0.0	-32.97	477.45	14.60	-18.37
CC1=CC(C)=CC(C(NCC2=CSC(C(C)(C)C)=N2)C(=O)[O-])=C1	REAL300018010776	0	46	-1.0	-52.39	385.75	8.81	-43.58
CC1=CC(C(NCC2=CSC(C3=CSC=C3)=N2)C(=O)[O-])=CC(C)=C1	REAL300018010777	0	41	-1.0	-52.39	375.17	8.94	-43.45
CC1=CC(C([NH2+]CC2=CC=C(C3=CC=CC(F)=C3)S2)C(=O)[O-])=CC(C)=C1	REAL300018010778	0	46	0.0	-30.32	392.49	13.11	-17.21
CC1=CC(C(NCC2=CC=C(C3=CC=CC(F)=C3)S2)C(=O)[O-])=CC(C)=C1	REAL300018010778	1	45	-1.0	-51.87	393.30	12.11	-39.76
CC1=CC(C([NH2+]C2CCN(C3=CC=C(F)C=C3F)CC2)C(=O)[O-])=CC(C)=C1	REAL300018010779	0	51	0.0	-31.05	401.74	10.92	-20.13
CC1=CC(C([NH2+]CC2=CC3=NC=CN=C3C=C2)C(=O)[O-])=CC(C)=C1	REAL300018010780	0	43	0.0	-34.05	352.95	8.65	-25.40
CC1=CC(C([NH2+]CC2=CN3C=C(Cl)C=CC3=N2)C(=O)[O-])=CC(C)=C1	REAL300018010781	0	42	0.0	-28.53	361.93	11.27	-17.26
CC1=CC(C(NCC2=CN3C=C(Cl)C=CC3=N2)C(=O)[O-])=CC(C)=C1	REAL300018010781	1	41	-1.0	-53.06	362.74	10.27	-42.79
CC1=CC(C)=CC(C(NCC2=CN=C(C(C)(C)C)S2)C(=O)[O-])=C1	REAL300018010782	0	46	-1.0	-48.48	384.56	8.96	-39.52
CC1=CC(C([NH2+]C2CC[NH+](CC(C)C)CC2)C(=O)[O-])=CC(C)=C1	REAL300018010783	0	54	1.0	-73.47	391.17	11.52	-61.95
CC1=CC(C(NC2CC[NH+](CC(C)C)CC2)C(=O)[O-])=CC(C)=C1	REAL300018010783	1	53	0.0	-57.46	391.76	10.58	-46.88
CC1=CC(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C(C)S1	REAL300018010784	0	41	-1.0	-50.45	349.87	9.71	-40.74
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C(C)S1	REAL300018010784	1	42	0.0	-29.32	347.31	10.78	-18.54
CC1=CC=C(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC(C)=CC(C)=C3)S2)C=C1	REAL300018010785	0	49	0.0	-28.95	406.16	13.69	-15.26
CC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC(C)=CC(C)=C3)S2)C=C1	REAL300018010785	1	48	-1.0	-50.56	406.02	12.60	-37.96
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC(C)=CC(C)=C1	REAL300018010786	0	43	0.0	-26.66	378.62	10.64	-16.02
COC1=C(Cl)C=C(Cl)C=C1CNC(C(=O)[O-])C1=CC(C)=CC(C)=C1	REAL300018010786	1	42	-1.0	-46.48	380.41	9.56	-36.92
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1	REAL300018010787	0	45	0.0	-33.15	375.35	11.04	-22.11
CC1=CC(C([NH2+]CC2=CC=C(OC3=CC(F)=CC(F)=C3)C=C2)C(=O)[O-])=CC(C)=C1	REAL300018010788	0	50	0.0	-32.72	419.73	13.26	-19.46
CCOC1=C(OC)C=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1OC	REAL300018010789	0	54	0.0	-35.64	431.97	10.32	-25.32
CC1=CC(C([NH2+]C2CCN(CC3=CC=NC=C3)CC2)C(=O)[O-])=CC(C)=C1	REAL300018010790	0	53	0.0	-32.82	403.82	9.00	-23.82
CC1=CC(C([NH2+]C2CC[NH+](C(C)(C)C)CC2)C(=O)[O-])=CC(C)=C1	REAL300018010791	0	54	1.0	-74.20	382.53	10.86	-63.34
CC1=CC(C(NC2CC[NH+](C(C)(C)C)CC2)C(=O)[O-])=CC(C)=C1	REAL300018010791	1	53	0.0	-57.45	385.80	10.01	-47.44
CC1=CC(C([NH2+]C2CCN(C(C)(C)C)CC2)C(=O)[O-])=CC(C)=C1	REAL300018010791	1	53	0.0	-30.13	380.54	8.74	-21.39
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=CC=C1SC	REAL300018010792	0	47	0.0	-32.79	385.80	10.58	-22.21
CCC(C)OC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=CC=C1OC	REAL300018010793	0	56	0.0	-32.98	437.49	11.80	-21.18
C=C(C)COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=CC=C1OC	REAL300018010794	0	54	0.0	-33.50	429.77	11.71	-21.79
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1OCCC(C)C	REAL300018010795	0	59	0.0	-32.66	458.05	12.45	-20.21
CC1=CC(C)=CC(C([NH2+]C2CCN(CCN3CCOCC3)CC2)C(=O)[O-])=C1	REAL300018010796	0	60	0.0	-32.15	438.87	6.34	-25.81
CCOCC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=CC=C1OC	REAL300018010797	0	53	0.0	-29.14	420.48	10.44	-18.70
CC1=CC(C(NCC2=CC(C3=CC=CC=C3)=NN2)C(=O)[O-])=CC(C)=C1	REAL300018010798	0	45	-1.0	-48.21	377.23	9.08	-39.13
CC1=CC(C([NH2+]CC2=CC(C3=CC=CC=C3)=NN2)C(=O)[O-])=CC(C)=C1	REAL300018010798	1	46	0.0	-34.19	376.31	10.16	-24.03
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC(C)=CC(C)=C1	REAL300018010799	0	51	0.0	-33.58	388.10	12.74	-20.84
CC1=CC(C(NCC2=CN(C3=CC=CC=C3)N=N2)C(=O)[O-])=CC(C)=C1	REAL300018010800	0	44	-1.0	-63.06	372.15	9.04	-54.02
CC1=CC(C(NCC2=NC(C3=CC=CC=C3)=CS2)C(=O)[O-])=CC(C)=C1	REAL300018010801	0	44	-1.0	-52.02	382.34	9.99	-42.03
CC1=CC(C([NH2+]C(C)CCC2=CC=C(C(F)(F)F)C=C2)C(=O)[O-])=CC(C)=C1	REAL300018010802	0	51	0.0	-35.81	409.30	13.30	-22.51
C=CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1Cl	REAL300018010803	0	47	0.0	-31.15	397.17	11.59	-19.56
CC1=CC(C(NCC2=CN=C(C3=CC=CC=C3)S2)C(=O)[O-])=CC(C)=C1	REAL300018010804	0	44	-1.0	-53.10	384.28	10.23	-42.87
CC1=CC(C([NH2+]CC2=CN=C(C3=CC=CC=C3)S2)C(=O)[O-])=CC(C)=C1	REAL300018010804	1	45	0.0	-32.45	383.24	11.29	-21.16
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C2OC(C)CC2=C1	REAL300018010805	0	51	0.0	-26.64	402.71	10.07	-16.57
COC1=CC(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C2OC(C)CC2=C1	REAL300018010805	1	50	-1.0	-52.79	403.21	9.02	-43.77
CC1=CC(C(NCC2=NN(C)C3=CC=CC=C32)C(=O)[O-])=CC(C)=C1	REAL300018010806	0	44	-1.0	-59.18	368.99	9.18	-50.00
CC1=CC(C(NCC2=NNC3=CC=CC=C32)C(=O)[O-])=CC(C)=C1	REAL300018010807	0	41	-1.0	-53.28	346.13	7.89	-45.39
CC1=CC(C(NCC2=C3C=CC=CC3=NN2)C(=O)[O-])=CC(C)=C1	REAL300018010807	1	41	-1.0	-50.72	345.94	7.89	-42.83
CC1=CC(C([NH2+]CC2=CC=C(N(C)C)C(F)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010808	0	47	0.0	-34.89	377.98	9.78	-25.11
CC1=CC(C(NCC2=NC=CN2CC(F)(F)F)C(=O)[O-])=CC(C)=C1	REAL300018010809	0	41	-1.0	-50.57	348.67	9.56	-41.01
CC1=CC(C([NH2+]C2CC[NH+](C3CCCCC3C)CC2)C(=O)[O-])=CC(C)=C1	REAL300018010810	0	61	1.0	-72.74	420.44	12.91	-59.83
CC1=CC(C(NC2CC[NH+](C3CCCCC3C)CC2)C(=O)[O-])=CC(C)=C1	REAL300018010810	1	60	0.0	-54.95	421.49	12.00	-42.95
CC1=CC(C([NH2+]C(CC2=CC=CC(Cl)=C2)CC(C)C)C(=O)[O-])=CC(C)=C1	REAL300018010811	0	54	0.0	-33.11	426.43	14.02	-19.09
CC1=CC(C(NCC2=CSC(C3=CC=C4OCOC4=C3)=N2)C(=O)[O-])=CC(C)=C1	REAL300018010812	0	47	-1.0	-52.61	410.18	8.67	-43.94
CC1=CC(C([NH2+]CC2=CC=C3OC(C)(C)CC3=C2)C(=O)[O-])=CC(C)=C1	REAL300018010813	0	50	0.0	-32.58	394.33	11.48	-21.10
CC1=CC(C(NCC2=COC(C3=CC=CC=C3)=N2)C(=O)[O-])=CC(C)=C1	REAL300018010814	0	44	-1.0	-60.87	374.60	7.66	-53.21
CC1=CC(C(NCC2=CSC(C3=CC=CS3)=N2)C(=O)[O-])=CC(C)=C1	REAL300018010815	0	41	-1.0	-53.03	375.52	9.08	-43.95
CC1=CC(C([NH2+]C(C)CC2=CSC=C2)C(=O)[O-])=CC(C)=C1	REAL300018010816	0	42	0.0	-33.68	343.08	10.50	-23.18
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=CC(C(F)(F)F)=C1	REAL300018010817	0	46	0.0	-31.83	385.12	10.52	-21.31
CC1=CC(C([NH2+]CC2=CC=C(Br)C=C2Cl)C(=O)[O-])=CC(C)=C1	REAL300018010818	0	39	0.0	-26.03	352.21	11.32	-14.71
CC1=CC(C(NCC2=CC=C(Br)C=C2Cl)C(=O)[O-])=CC(C)=C1	REAL300018010818	1	38	-1.0	-50.03	354.99	10.25	-39.78
CC1=CC(C)=CC(C([NH2+]C(C)CSC(C)(C)C)C(=O)[O-])=C1	REAL300018010819	0	48	0.0	-33.70	370.79	10.61	-23.09
CC1=CC(C(NCC2=CN=C(N(C)C)N2C)C(=O)[O-])=CC(C)=C1	REAL300018010820	0	46	-1.0	-49.60	370.48	8.61	-40.99
CC1=CC(C(NCC2=NC(C3=CC=CC=C3)=CN2)C(=O)[O-])=CC(C)=C1	REAL300018010821	0	45	-1.0	-51.99	377.96	9.57	-42.42
CC1=CC(C)=CC(C([NH2+]CC2=CC=C(OCC(C)C)C=C2)C(=O)[O-])=C1	REAL300018010822	0	52	0.0	-31.01	411.16	11.99	-19.02
COCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1	REAL300018010823	0	50	0.0	-32.65	401.26	9.70	-22.95
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC(C)=CC(C)=C1	REAL300018010824	0	48	0.0	-31.09	380.72	12.37	-18.72
CC1=CC(C([NH2+]CC2CCCC(C)(C)C2)C(=O)[O-])=CC(C)=C1	REAL300018010825	0	51	0.0	-30.34	373.19	11.48	-18.86
CC1=CC(C([NH2+]CC2=CC=C(OC(F)F)C(Cl)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010826	0	43	0.0	-33.21	372.17	10.35	-22.86
CC1=CC(C(NCC2=CSC(C3=CC=CC([N+](=O)[O-])=C3)=N2)C(=O)[O-])=CC(C)=C1	REAL300018010827	0	46	-1.0	-52.95	412.33	10.67	-42.28
CC1=CC(C([NH2+]CC2=CC=C(N(C)C)C=C2C)C(=O)[O-])=CC(C)=C1	REAL300018010828	0	50	0.0	-28.79	382.55	11.20	-17.59
CC1=CC(C([NH2+]CC2=CC=C3CCCC3=C2)C(=O)[O-])=CC(C)=C1	REAL300018010829	0	46	0.0	-29.51	362.45	12.14	-17.37
CC1=CC(C)=CC(C([NH2+]C(C)CC2=CC=CC=C2C)C(=O)[O-])=C1	REAL300018010830	0	48	0.0	-33.13	367.60	11.98	-21.15
CC1=CC=CC(CC(C)[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C1	REAL300018010831	0	48	0.0	-28.28	370.32	12.18	-16.10
COC1=CC2=C(C=C1C[NH2+]C(C(=O)[O-])C1=CC(C)=CC(C)=C1)OCO2	REAL300018010832	0	46	0.0	-32.95	372.39	8.28	-24.67
COC1=CC2=C(C=C1CNC(C(=O)[O-])C1=CC(C)=CC(C)=C1)OCO2	REAL300018010832	1	45	-1.0	-51.26	372.06	7.17	-44.09
COC1=CC(Cl)=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1OC	REAL300018010833	0	47	0.0	-31.79	384.54	9.81	-21.98
COC1=CC(Cl)=C(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1OC	REAL300018010833	1	46	-1.0	-52.48	389.95	8.89	-43.59
COC1=C(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)SC=C1	REAL300018010834	0	39	-1.0	-53.93	337.83	7.59	-46.34
COC1=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)SC=C1	REAL300018010834	1	40	0.0	-27.42	336.40	8.62	-18.80
CC1=CC(C([NH2+]CC2=CC=CC(OCC(C)C)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010835	0	52	0.0	-32.72	411.19	11.99	-20.73
CC1=CC(C([NH2+]CC2=CC=C(OCCN3CCOCC3)C=C2)C(=O)[O-])=CC(C)=C1	REAL300018010836	0	59	0.0	-32.94	458.23	9.13	-23.81
CC1=CC(C)=CC(C([NH2+]CC2=CC=C(F)C3=CC=CC=C23)C(=O)[O-])=C1	REAL300018010837	0	45	0.0	-31.00	359.36	12.29	-18.71
C=CCOC1=C(Cl)C=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1OC	REAL300018010838	0	51	0.0	-32.52	430.37	11.60	-20.92
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1CN1C=CC=N1	REAL300018010839	0	53	0.0	-36.52	429.12	11.21	-25.31
CC1=CC(C([NH2+]CC2=CC=CC3=C2OC(C)(C)C3)C(=O)[O-])=CC(C)=C1	REAL300018010840	0	50	0.0	-32.27	394.14	11.45	-20.82
CC1=CC(C)=CC(C(NCC2=NC3=C(CCCC3)S2)C(=O)[O-])=C1	REAL300018010841	0	44	-1.0	-51.36	366.46	8.97	-42.39
CC1=CC(C([NH2+]CC2=CC=NC=C2Br)C(=O)[O-])=CC(C)=C1	REAL300018010842	0	38	0.0	-26.38	329.05	9.07	-17.31
CC1=CC(C(NCC2=CC=NC=C2Br)C(=O)[O-])=CC(C)=C1	REAL300018010842	1	37	-1.0	-48.88	330.00	8.07	-40.81
CC1=CC(C([NH2+]CC2=CC=NC=C2Cl)C(=O)[O-])=CC(C)=C1	REAL300018010843	0	38	0.0	-26.46	324.12	8.94	-17.52
CC1=CC(C(NCC2=CC=NC=C2Cl)C(=O)[O-])=CC(C)=C1	REAL300018010843	1	37	-1.0	-49.36	326.63	7.91	-41.45
CC1=CC(C([NH2+]CC2=CC(F)=CC(Br)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010844	0	39	0.0	-31.94	345.92	10.95	-20.99
CC1=CC(C([NH2+]C(C)CC2=CC=C(F)C=C2Cl)C(=O)[O-])=CC(C)=C1	REAL300018010845	0	45	0.0	-37.29	372.42	12.01	-25.28
CC1=CC(C([NH2+]CC2=CC=CC(N3C=CC=N3)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010846	0	46	0.0	-39.30	376.59	11.46	-27.84
CC1=CC(C)=CC(C([NH2+]CC2=CC3=CC=NC=C3C=C2)C(=O)[O-])=C1	REAL300018010847	0	44	0.0	-33.63	357.89	10.71	-22.92
CC1=C(Br)SC(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C1	REAL300018010848	0	38	-1.0	-48.25	350.80	9.64	-38.61
CC1=C(Br)SC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C1	REAL300018010848	1	39	0.0	-28.20	348.42	10.67	-17.53
CC1=CC(C)=CC(C(NCC2=CC3=CC(Br)=CC=C3O2)C(=O)[O-])=C1	REAL300018010849	0	41	-1.0	-49.43	368.46	10.34	-39.09
CC1=CC(C)=CC(C([NH2+]C2CCN(S(C)(=O)=O)CC2)C(=O)[O-])=C1	REAL300018010850	0	47	0.0	-43.97	371.82	6.08	-37.89
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C1	REAL300018010851	0	43	0.0	-32.30	354.15	9.63	-22.67
CC1=CC(C([NH2+]CC2=CN=C(C(C)(C)C)N=C2)C(=O)[O-])=CC(C)=C1	REAL300018010852	0	49	0.0	-32.93	388.54	10.19	-22.74
CC1=CC(C(NCC2=CN=C(C(C)(C)C)N=C2)C(=O)[O-])=CC(C)=C1	REAL300018010852	1	48	-1.0	-46.85	389.49	9.10	-37.75
COC1=CC=CC=C1N1CCC([NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)CC1	REAL300018010853	0	55	0.0	-31.77	418.34	10.16	-21.61
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C(Cl)=C1	REAL300018010854	0	42	0.0	-25.54	352.33	11.37	-14.17
CC1=CC=C(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)C(Cl)=C1	REAL300018010854	1	41	-1.0	-53.56	355.10	10.30	-43.26
CC1=CC(C([NH2+]CC2=CC=C([N+](=O)[O-])C(Cl)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010855	0	41	0.0	-37.78	358.88	11.30	-26.48
CC1=CC(C)=CC(C([NH2+]CCC2=CC=CC(Cl)=C2)C(=O)[O-])=C1	REAL300018010856	0	42	0.0	-37.00	356.45	11.55	-25.45
CC1=CC(C)=CC(C([NH2+]CC2=CC=C(OC3=CC=CN=C3)C(C)=C2)C(=O)[O-])=C1	REAL300018010857	0	52	0.0	-33.98	423.51	12.14	-21.84
CC1=CC(C([NH2+]C(C)CC2=CC=C(F)C=C2Br)C(=O)[O-])=CC(C)=C1	REAL300018010858	0	45	0.0	-36.98	375.91	12.07	-24.91
CC1=CC=C(C2=NC=C(CNC(C(=O)[O-])C3=CC(C)=CC(C)=C3)S2)C=C1	REAL300018010859	0	47	-1.0	-49.32	404.14	10.88	-38.44
CC1=CC=C(C2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC(C)=CC(C)=C3)S2)C=C1	REAL300018010859	1	48	0.0	-31.71	402.71	11.91	-19.80
CC1=CC(C)=CC(C([NH2+]CC2=CC(Cl)=CC3=CC=CN=C32)C(=O)[O-])=C1	REAL300018010860	0	44	0.0	-31.87	374.75	11.29	-20.58
CC1=CC(C([NH2+]CC2=C(Cl)C=CC3=CC=CN=C32)C(=O)[O-])=CC(C)=C1	REAL300018010861	0	44	0.0	-29.20	370.04	11.13	-18.07
CC1=CC(C([NH2+]CC2=CC=C(S(C)=O)C=C2)C(=O)[O-])=CC(C)=C1	REAL300018010862	0	44	0.0	-38.23	370.41	8.86	-29.37
CC1=CC(C)=CC(C([NH2+]CC2=CC=C([N+](=O)[O-])C=C2Cl)C(=O)[O-])=C1	REAL300018010863	0	41	0.0	-36.42	354.10	11.28	-25.14
CC1=CC(C)=CC(C(NCC2=CC=C([N+](=O)[O-])C=C2Cl)C(=O)[O-])=C1	REAL300018010863	1	40	-1.0	-49.28	361.92	10.29	-38.99
CC1=CC(C)=CC(C(NCC2=CC=C(C3=C(F)C=CC=C3F)O2)C(=O)[O-])=C1	REAL300018010864	0	45	-1.0	-56.29	393.78	11.31	-44.98
CC1=CC(C(NCC2=CC=C(C3=CC=C(F)C=C3C)O2)C(=O)[O-])=CC(C)=C1	REAL300018010865	0	48	-1.0	-49.82	406.24	11.90	-37.92
CCC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC(C)=CC(C)=C3)O2)C=C1	REAL300018010866	0	51	-1.0	-52.20	422.42	12.54	-39.66
CC1=CC(C([NH2+]C2CCOC(C(C)C)C2)C(=O)[O-])=CC(C)=C1	REAL300018010867	0	49	0.0	-30.19	365.17	9.30	-20.89
CC1=CC(C)=CC(C([NH2+]CC2=CC=C3CCCCC3=C2)C(=O)[O-])=C1	REAL300018010868	0	49	0.0	-29.52	379.61	12.72	-16.80
CC1=CC(C)=CC(C([NH2+]C2CCC(C3CCCCC3)CC2)C(=O)[O-])=C1	REAL300018010869	0	58	0.0	-27.89	407.41	13.44	-14.45
CC1=CC(C([NH2+]C(C)CC(C)CC(C)C)C(=O)[O-])=CC(C)=C1	REAL300018010870	0	53	0.0	-28.63	385.63	11.74	-16.89
CC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1	REAL300018010871	0	48	0.0	-32.59	374.33	12.19	-20.40
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1C(C)(C)C	REAL300018010872	0	55	0.0	-31.29	418.90	12.25	-19.04
COCC1=CC=C(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)O1	REAL300018010873	0	42	-1.0	-52.32	355.61	7.22	-45.10
CC1=CC(C([NH2+]CC2=CC=CC(OC(C)(C)C)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010874	0	52	0.0	-32.80	397.31	11.37	-21.43
CC1=CC(C([NH2+]CC(C)C2CCCCC2)C(=O)[O-])=CC(C)=C1	REAL300018010875	0	51	0.0	-31.19	374.08	11.69	-19.50
CC1=CC(C([NH2+]CC2=CC=C(S(N)(=O)=O)C=C2)C(=O)[O-])=CC(C)=C1	REAL300018010876	0	44	0.0	-38.61	370.46	5.17	-33.44
CC1=CC(C([NH2+]C2CCC3=CC=CC(Cl)=C3C2)C(=O)[O-])=CC(C)=C1	REAL300018010877	0	46	0.0	-32.14	369.28	12.19	-19.95
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C(C)=C1	REAL300018010878	0	49	0.0	-29.86	384.38	11.10	-18.76
COC1=CC(C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC(C)=CC(C)=C1	REAL300018010879	0	46	0.0	-26.47	365.85	10.23	-16.24
CC1=CC(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2N)C(=O)[O-])=CC(C)=C1	REAL300018010880	0	41	0.0	-29.63	357.95	9.30	-20.33
CC1=CC(C)=CC(C([NH2+]C2CCC(C3=CC=C(F)C=C3)C2)C(=O)[O-])=C1	REAL300018010881	0	49	0.0	-33.30	380.93	12.55	-20.75
COCC1=CSC(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C1	REAL300018010882	0	42	-1.0	-49.51	363.36	7.98	-41.53
COCC1=CSC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C1	REAL300018010882	1	43	0.0	-30.96	361.81	9.04	-21.92
CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)S1	REAL300018010883	0	45	0.0	-29.97	371.37	11.67	-18.30
CCCC1=CC=C(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)S1	REAL300018010883	1	44	-1.0	-52.05	373.03	10.69	-41.36
CC1=CC(C(NCC2=NC=CN2C(C)C)C(=O)[O-])=CC(C)=C1	REAL300018010884	0	44	-1.0	-50.21	358.77	9.04	-41.17
CC1=CC(C([NH2+]CC2=CC=CC([N+](=O)[O-])=C2C)C(=O)[O-])=CC(C)=C1	REAL300018010885	0	44	0.0	-32.73	354.73	11.26	-21.47
CC1=CC(C)=CC(C([NH2+]CC2=CC=C(Br)C(C)=C2)C(=O)[O-])=C1	REAL300018010886	0	42	0.0	-31.10	356.41	11.42	-19.68
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=CC=C1Cl	REAL300018010887	0	43	0.0	-32.79	362.42	10.08	-22.71
CC1=CC(C)=CC(C(NCC2=C3OC=CC3=CC=C2)C(=O)[O-])=C1	REAL300018010888	0	41	-1.0	-52.36	344.12	9.46	-42.90
CC1=CC(C)=CC(C([NH2+]CC2=C3OC=CC3=CC=C2)C(=O)[O-])=C1	REAL300018010888	1	42	0.0	-27.68	343.63	10.53	-17.15
CC1=CC(C)=CC(C(NCC2=NN(C3=CC=CC=C3)C=C2)C(=O)[O-])=C1	REAL300018010889	0	45	-1.0	-56.07	378.18	10.34	-45.73
CC1=CC(C)=CC(C(NCC2=CN=C(C(F)(F)F)S2)C(=O)[O-])=C1	REAL300018010890	0	37	-1.0	-43.61	343.93	7.55	-36.06
CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC(C)=CC(C)=C1	REAL300018010891	0	45	0.0	-30.45	360.19	9.34	-21.11
CC1=CC(C(NCC2=NN3CCCCC3=C2)C(=O)[O-])=CC(C)=C1	REAL300018010892	0	45	-1.0	-56.76	363.88	8.55	-48.21
COC1=NC=C(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)S1	REAL300018010893	0	38	-1.0	-49.61	335.45	4.85	-44.76
CC1=CC(C([NH2+]C2CC3=CC=C(Cl)C=C3C2)C(=O)[O-])=CC(C)=C1	REAL300018010894	0	43	0.0	-32.34	356.68	11.81	-20.53
CC1=CC(C(NCC2=CC3=C(C=N2)OCCO3)C(=O)[O-])=CC(C)=C1	REAL300018010895	0	43	-1.0	-54.71	358.72	6.55	-48.16
CC1=CC(C([NH2+]CC2=CN=C3C=CC(Cl)=CN23)C(=O)[O-])=CC(C)=C1	REAL300018010896	0	42	0.0	-32.09	360.47	11.17	-20.92
CC1=CC(C)=CC(C(NCC2=CN=C3C(C)=CC=CN23)C(=O)[O-])=C1	REAL300018010897	0	44	-1.0	-56.97	367.58	10.24	-46.73
CC1=CC(C)=CC(C([NH2+]CC2=CN=C3C(C)=CC=CN23)C(=O)[O-])=C1	REAL300018010897	1	45	0.0	-35.28	366.52	11.29	-23.99
CC1=CC(C([NH2+]CC2=CN=C(Cl)N2C)C(=O)[O-])=CC(C)=C1	REAL300018010898	0	39	0.0	-30.72	332.62	9.07	-21.65
CC1=CC(C(NCC2=CN=C(Cl)N2C)C(=O)[O-])=CC(C)=C1	REAL300018010898	1	38	-1.0	-47.11	335.58	8.08	-39.03
CC1=CC(C([NH2+]CC2=CN=C(Br)N2C)C(=O)[O-])=CC(C)=C1	REAL300018010899	0	39	0.0	-31.17	338.84	9.16	-22.01
CC1=CC(C(NCC2=CN=C(Br)N2C)C(=O)[O-])=CC(C)=C1	REAL300018010899	1	38	-1.0	-47.22	339.87	8.10	-39.12
CC1=CC(C(NCC2=CN(C3=CC=C(F)C=C3)N=N2)C(=O)[O-])=CC(C)=C1	REAL300018010900	0	44	-1.0	-60.44	377.26	9.13	-51.31
CC1=CC(C)=CC(C([NH2+]CC2=CC(C(F)(F)F)=NN2)C(=O)[O-])=C1	REAL300018010901	0	39	0.0	-34.93	338.17	7.59	-27.34
CC1=CC(C)=CC(C(NCC2=CC(C(F)(F)F)=NN2)C(=O)[O-])=C1	REAL300018010901	1	38	-1.0	-43.18	338.04	6.50	-36.68
CC1=CC(C)=CC(C([NH2+]CC2=CC3=C(F)C=CC=C3N2)C(=O)[O-])=C1	REAL300018010902	0	43	0.0	-35.72	356.60	10.28	-25.44
CC1=CC(C)=CC(C([NH2+]CC2=CC3=CC=C(F)C=C3N2)C(=O)[O-])=C1	REAL300018010903	0	43	0.0	-33.51	356.50	10.28	-23.23
CCOC1=CC=CC(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)=N1	REAL300018010904	0	44	-1.0	-58.51	368.27	6.82	-51.69
CC1=CC(C)=CC(C([NH2+]CC2=CC=CC(Cl)=C2C)C(=O)[O-])=C1	REAL300018010905	0	42	0.0	-29.01	347.71	11.26	-17.75
CC1=CC(C([NH2+]CC2=CC3=CC=NC=C3S2)C(=O)[O-])=CC(C)=C1	REAL300018010906	0	41	0.0	-30.85	349.03	9.98	-20.87
CC1=CC(C(NCC2=CC3=CC=NC=C3S2)C(=O)[O-])=CC(C)=C1	REAL300018010906	1	40	-1.0	-50.39	351.41	8.97	-41.42
CC1=CC(C)=CC(C(NCC2=CN=C3C=CC=C(C)N23)C(=O)[O-])=C1	REAL300018010907	0	44	-1.0	-48.31	350.06	9.80	-38.51
CC1=CC(C)=CC(C([NH2+]CC2=CN=C3C=CC=C(C)N23)C(=O)[O-])=C1	REAL300018010907	1	45	0.0	-33.59	355.65	11.09	-22.50
CC1=CC(C([NH2+]C(C)CCC2=NNC3=CC=CC=C32)C(=O)[O-])=CC(C)=C1	REAL300018010908	0	51	0.0	-36.46	402.16	10.98	-25.48
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC(C)=CC(C)=C1	REAL300018010909	0	51	0.0	-29.93	388.56	12.20	-17.73
CC1=CC(C([NH2+]CC2=CC(C)=CC(Cl)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010910	0	42	0.0	-31.79	355.02	11.40	-20.39
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1	REAL300018010911	0	46	0.0	-31.29	371.34	9.94	-21.35
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC(C)=CC(C)=C1	REAL300018010912	0	51	0.0	-26.43	372.18	9.14	-17.29
CC1=CC(C([NH2+]CC2=CC3=CC=CC(F)=C3N=C2)C(=O)[O-])=CC(C)=C1	REAL300018010913	0	44	0.0	-40.40	364.32	10.67	-29.73
CC1=CC(C)=CC(C([NH2+]CC2=CC3=CC=CN=C3C(C)=C2)C(=O)[O-])=C1	REAL300018010914	0	47	0.0	-33.04	378.15	11.43	-21.61
CC1=CC(C([NH2+]C2CCCC(C(C)C)C2)C(=O)[O-])=CC(C)=C1	REAL300018010915	0	51	0.0	-30.91	371.59	11.30	-19.61
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1C	REAL300018010916	0	52	0.0	-31.21	409.83	12.00	-19.21
COC1=C(C)C=NC(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C1C	REAL300018010917	0	47	-1.0	-50.01	380.24	7.98	-42.03
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(C(=O)[O-])C1=CC(C)=CC(C)=C1	REAL300018010918	0	49	0.0	-32.15	390.82	11.85	-20.30
CC1=CC(C(NCC2=CC=C(S(C)(=O)=O)S2)C(=O)[O-])=CC(C)=C1	REAL300018010919	0	41	-1.0	-56.03	370.93	5.84	-50.19
CC1=CC(C([NH2+]CC2=C3N=CC(Br)=CN3N=C2)C(=O)[O-])=CC(C)=C1	REAL300018010920	0	41	0.0	-28.41	360.19	9.74	-18.67
CC1=CC(C)=CC(C(NCC2=CC=C(C3=CC=C(C(C)(C)C)C=C3)O2)C(=O)[O-])=C1	REAL300018010921	0	57	-1.0	-51.89	455.65	13.42	-38.47
CC1=CC(C)=CC(C([NH2+]CC2=CC=CC(F)=C2N)C(=O)[O-])=C1	REAL300018010922	0	41	0.0	-28.59	332.32	8.32	-20.27
CC1=CC(C([NH2+]C2CCN(CC3=CC=CC=C3)C(C)C2)C(=O)[O-])=CC(C)=C1	REAL300018010923	0	57	0.0	-31.28	419.39	10.91	-20.37
CC1=CC(C([NH2+]C2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])=CC(C)=C1	REAL300018010923	1	58	1.0	-73.20	429.36	13.55	-59.65
CC1=CC(C([NH2+]C2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])=CC(C)=C1	REAL300018010923	1	58	1.0	-75.47	422.55	13.23	-62.24
CC1=CC(C)=CC(C([NH2+]CC2=CC=C(C(F)F)C=C2)C(=O)[O-])=C1	REAL300018010924	0	42	0.0	-32.26	352.37	11.20	-21.06
CC1=CC(C(NCC2=CC3=CC(Cl)=CN=C3O2)C(=O)[O-])=CC(C)=C1	REAL300018010925	0	40	-1.0	-48.92	358.71	7.18	-41.74
CC1=CC(C([NH2+]CC2=CC=CC3=C2CCC3)C(=O)[O-])=CC(C)=C1	REAL300018010926	0	46	0.0	-28.42	360.49	12.03	-16.39
CC1=CC(C)=CC(C(NCC2=NC(Cl)=CS2)C(=O)[O-])=C1	REAL300018010927	0	34	-1.0	-47.43	321.01	6.78	-40.65
COC1=NSC(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C1	REAL300018010928	0	38	-1.0	-48.15	335.25	5.15	-43.00
CC1=CC(C([NH2+]CC2=CN=C3C=CC(Br)=CN23)C(=O)[O-])=CC(C)=C1	REAL300018010929	0	42	0.0	-32.00	365.04	11.27	-20.73
CC1=CC(C)=CC(C(NCC2=NC=CC3=CC=CC=C32)C(=O)[O-])=C1	REAL300018010930	0	43	-1.0	-60.14	356.98	9.52	-50.62
CC1=CC(C)=CC(C([NH2+]CC2=NC=CC3=CC=CC=C32)C(=O)[O-])=C1	REAL300018010930	1	44	0.0	-27.00	353.72	10.48	-16.52
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1	REAL300018010931	0	57	0.0	-32.10	453.02	15.03	-17.07
CCN(CC)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1F	REAL300018010932	0	53	0.0	-34.92	418.70	11.44	-23.48
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C(SC)C=C1OC	REAL300018010933	0	51	0.0	-28.55	410.64	10.33	-18.22
CC1=CC(C)=CC(C([NH2+]C2CCN(C3=CC=C(N(C)C)C=C3)CC2)C(=O)[O-])=C1	REAL300018010934	0	59	0.0	-32.95	435.91	10.91	-22.04
CC1=CC(C([NH2+]C(C)CCC2=CC=CC=C2[N+](=O)[O-])C(=O)[O-])=CC(C)=C1	REAL300018010935	0	50	0.0	-40.54	393.43	12.71	-27.83
CC1=CC(C([NH2+]C2CC(C)CC(C3=CC=CC=C3)C2)C(=O)[O-])=CC(C)=C1	REAL300018010936	0	55	0.0	-29.06	407.99	13.89	-15.17
CC1=CC(C(NCC2=CN=C(C3CC3)O2)C(=O)[O-])=CC(C)=C1	REAL300018010937	0	41	-1.0	-51.31	348.01	6.51	-44.80
CC1=CC(C(NCC2=NC3=CC=C(F)C=C3S2)C(=O)[O-])=CC(C)=C1	REAL300018010938	0	40	-1.0	-48.91	356.02	8.75	-40.16
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=CC2=CC=CC=C21	REAL300018010939	0	49	0.0	-32.98	392.68	11.86	-21.12
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C1	REAL300018010940	0	45	0.0	-33.11	364.52	8.67	-24.44
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C1	REAL300018010941	0	46	0.0	-31.53	374.66	10.53	-21.00
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1	REAL300018010942	0	49	0.0	-34.68	382.38	10.81	-23.87
CC1=CC(C)=CC(C(NCC2=CC(C3CC3)=NN2C)C(=O)[O-])=C1	REAL300018010943	0	45	-1.0	-52.05	371.63	8.86	-43.19
CC1=CC(C)=CC(C([NH2+]C2CC[N@@H+]3CCCC3C2)C(=O)[O-])=C1	REAL300018010944	0	49	1.0	-74.92	358.70	10.59	-64.33
CC1=CC(C)=CC(C([NH2+]C2CC[N@H+]3CCCC3C2)C(=O)[O-])=C1	REAL300018010944	1	49	1.0	-74.11	351.55	10.68	-63.43
CC1=CC(C)=CC(C(NC2CC[N@@H+]3CCCC3C2)C(=O)[O-])=C1	REAL300018010944	1	48	0.0	-55.21	360.31	9.70	-45.51
CC1=CC(C)=CC(C(NC2CC[N@H+]3CCCC3C2)C(=O)[O-])=C1	REAL300018010944	1	48	0.0	-55.34	360.36	9.66	-45.68
CC1=CC(C)=CC(C([NH2+]C2CCC3(CCCCC3)CC2)C(=O)[O-])=C1	REAL300018010945	0	55	0.0	-30.96	384.89	12.09	-18.87
CC1=CC(C)=CC(C([NH2+]C(C)C(C)C2=CC=CC=C2)C(=O)[O-])=C1	REAL300018010946	0	48	0.0	-31.00	363.24	11.78	-19.22
CC1=CC(C([NH2+]C2CC3=C(C2)C2=CC=CC=C2N3)C(=O)[O-])=CC(C)=C1	REAL300018010947	0	47	0.0	-34.33	370.06	11.26	-23.07
COC1=CC=CC2=C(C[NH2+]C(C(=O)[O-])C3=CC(C)=CC(C)=C3)C=CC=C12	REAL300018010948	0	49	0.0	-29.60	385.63	11.70	-17.90
CC1=CC(C)=CC(C(NCC2=CC=NN2CC2CC2)C(=O)[O-])=C1	REAL300018010949	0	45	-1.0	-46.94	372.31	9.18	-37.76
CC1=CC(C)=CC(C([NH2+]C(C)CCC2=CC=CN=C2)C(=O)[O-])=C1	REAL300018010950	0	47	0.0	-33.34	369.90	10.59	-22.75
CC1=CC(C([NH2+]CC2=CC=CC(C(C)C)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010951	0	48	0.0	-29.57	378.43	12.18	-17.39
CC1=CC(C(NCC2=CC=C(S(N)(=O)=O)O2)C(=O)[O-])=CC(C)=C1	REAL300018010952	0	40	-1.0	-54.83	356.70	2.33	-52.50
CC1=CC(C([NH2+]C2CC=C(C3=CC=C(F)C=C3)CC2)C(=O)[O-])=CC(C)=C1	REAL300018010953	0	50	0.0	-34.29	395.53	13.22	-21.07
CC1=CC(C)=CC(C([NH2+]C2CCC3(CCOCC3)CC2)C(=O)[O-])=C1	REAL300018010954	0	53	0.0	-31.25	376.85	9.75	-21.50
COC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C1C	REAL300018010955	0	45	0.0	-30.64	353.46	8.25	-22.39
CC1=CC(C([NH2+]CCC2=CC=C(F)C=C2Cl)C(=O)[O-])=CC(C)=C1	REAL300018010956	0	42	0.0	-37.99	359.87	11.52	-26.47
CC1=CC(C(NCC2=CC3=CN=CC=C3O2)C(=O)[O-])=CC(C)=C1	REAL300018010957	0	40	-1.0	-49.82	341.65	8.05	-41.77
CC1=CC(C([NH2+]CC2=CC3=CN=CC=C3O2)C(=O)[O-])=CC(C)=C1	REAL300018010957	1	41	0.0	-31.18	340.84	9.06	-22.12
CC1=CC(C([NH2+]CC2=CC=C(C(F)(F)F)S2)C(=O)[O-])=CC(C)=C1	REAL300018010958	0	39	0.0	-29.73	347.77	10.54	-19.19
CC1=CC(C)=CC(C(NCC2=CC3=C(C)C=CC=C3N2)C(=O)[O-])=C1	REAL300018010959	0	45	-1.0	-53.20	372.08	9.80	-43.40
CC1=CC(C)=CC(C([NH2+]CC2=CC3=C(C)C=CC=C3N2)C(=O)[O-])=C1	REAL300018010959	1	46	0.0	-32.25	371.04	10.85	-21.40
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)CC1	REAL300018010960	0	49	0.0	-34.52	371.27	9.59	-24.93
CC1=CC(C([NH2+]CC2=CSC(C(F)(F)F)=C2)C(=O)[O-])=CC(C)=C1	REAL300018010961	0	39	0.0	-31.19	348.86	10.41	-20.78
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C(C)=C1	REAL300018010962	0	52	0.0	-28.94	403.91	11.84	-17.10
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1OC1CC1	REAL300018010963	0	51	0.0	-34.89	408.01	11.13	-23.76
CC1=CC(C)=CC(C([NH2+]C2CCC3(CCCC3)CC2)C(=O)[O-])=C1	REAL300018010964	0	52	0.0	-30.55	373.00	11.73	-18.82
CC1=CC(C([NH2+]CC2=CC=C(C(F)F)N=C2)C(=O)[O-])=CC(C)=C1	REAL300018010965	0	41	0.0	-33.92	347.65	9.35	-24.57
CC1=CC(C)=CC(C([NH2+]C2CCC3=CC=CC=C3CC2)C(=O)[O-])=C1	REAL300018010966	0	49	0.0	-29.84	367.36	12.17	-17.67
CC1=CC(C)=CC(C(NCC2=NC=C(Br)S2)C(=O)[O-])=C1	REAL300018010967	0	34	-1.0	-46.90	325.73	7.09	-39.81
CCC1(C)CCC([NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)CC1	REAL300018010968	0	51	0.0	-31.03	365.20	10.98	-20.05
CC1=CC(C)=CC(C([NH2+]C2CCCC3=CC=CC=C3C2)C(=O)[O-])=C1	REAL300018010969	0	49	0.0	-34.70	368.44	12.22	-22.48
CC1=CC(C([NH2+]CC2=CN(C)N=C2C(F)F)C(=O)[O-])=CC(C)=C1	REAL300018010970	0	42	0.0	-28.84	346.51	8.86	-19.98
CC1=CC(C([NH2+]C(C)C2CCCCCC2)C(=O)[O-])=CC(C)=C1	REAL300018010971	0	51	0.0	-28.99	359.89	11.31	-17.68
CC1=CC(C(NC(C)C2=CC=C(C3=CC=CC=C3)C=N2)C(=O)[O-])=CC(C)=C1	REAL300018010972	0	50	-1.0	-53.77	405.04	11.66	-42.11
CCC1(CC)CCC([NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)CC1	REAL300018010973	0	54	0.0	-30.74	378.34	11.47	-19.27
CC1=CC(C([NH2+]CC2=CC=CC3=C2CCOC3)C(=O)[O-])=CC(C)=C1	REAL300018010974	0	47	0.0	-29.20	363.12	10.16	-19.04
CC1=CC(C)=CC(C([NH2+]CC2CC2C2=CC=C(F)C=C2)C(=O)[O-])=C1	REAL300018010975	0	46	0.0	-35.92	366.51	12.14	-23.78
CC1=CC(C)=CC(C([NH2+]C(C)CC2=COC3=CC=CC=C23)C(=O)[O-])=C1	REAL300018010976	0	48	0.0	-31.76	377.57	11.90	-19.86
CC1=CC(C)=CC(C([NH2+]CC2=CC=CC(S(N)(=O)=O)=C2)C(=O)[O-])=C1	REAL300018010977	0	44	0.0	-36.52	372.44	5.21	-31.31
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CC(C)=CC(C)=C1	REAL300018010978	0	44	-1.0	-46.80	361.63	8.47	-38.33
CC1=CC=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC(C)=CC(C)=C3)NC2=C1	REAL300018010979	0	46	0.0	-31.52	371.47	10.86	-20.66
CC1=CC(C)=CC(C(NCC2=NC=C(C(F)(F)F)S2)C(=O)[O-])=C1	REAL300018010980	0	37	-1.0	-45.21	343.58	7.54	-37.67
CC1=CC(C)=CC(C([NH2+]C2CCCCC(C3=CC=CC=C3)C2)C(=O)[O-])=C1	REAL300018010981	0	55	0.0	-30.02	406.33	13.50	-16.52
CC1=CC(C(NCC2=CC3=CC=CN=C3O2)C(=O)[O-])=CC(C)=C1	REAL300018010982	0	40	-1.0	-53.18	341.70	6.74	-46.44
CC1=CC(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC(C)=CC(C)=C3)C=C2)=CC(C)=C1	REAL300018010983	0	55	0.0	-31.49	433.30	14.94	-16.55
CC1=CC(C)=CC(C([NH2+]CC2=CC=C(N3C=NC=N3)C(C)=C2)C(=O)[O-])=C1	REAL300018010984	0	48	0.0	-38.74	385.82	13.68	-25.06
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)CC1	REAL300018010985	0	51	0.0	-31.96	365.87	11.28	-20.68
CC1=CC(C([NH2+]C2CCCC(C)(C)CC2)C(=O)[O-])=CC(C)=C1	REAL300018010986	0	51	0.0	-30.29	355.01	10.72	-19.57
CC1=CC(C([NH2+]C2CCCC(C(C)(C)C)CC2)C(=O)[O-])=CC(C)=C1	REAL300018010987	0	57	0.0	-32.22	398.42	12.13	-20.09
CC1=CC(C)=CC(C(NCC2=CC3=CC(F)=CC=C3O2)C(=O)[O-])=C1	REAL300018010988	0	41	-1.0	-49.39	353.34	9.85	-39.54
CC1=CC(C)=CC(C([NH2+]CC2=CC=C(OCC(F)F)C=C2)C(=O)[O-])=C1	REAL300018010989	0	46	0.0	-35.01	382.57	10.81	-24.20
CC1=CC(C([NH2+]CC2=CC3=C(C=C2OC(F)F)OCO3)C(=O)[O-])=CC(C)=C1	REAL300018010990	0	46	0.0	-33.29	380.77	8.54	-24.75
CC1=CC(C(NCC2=CC3=C(C=C2OC(F)F)OCO3)C(=O)[O-])=CC(C)=C1	REAL300018010990	1	45	-1.0	-49.01	381.75	7.46	-41.55
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C(Br)=C1	REAL300018010991	0	43	0.0	-26.04	363.97	10.08	-15.96
COC1=CC=C(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)C(Br)=C1	REAL300018010991	1	42	-1.0	-51.36	364.18	8.97	-42.39
COCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)=C1	REAL300018010992	0	46	0.0	-30.76	371.95	9.95	-20.81
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]C(C(=O)[O-])C1=CC(C)=CC(C)=C1	REAL300018010993	0	49	0.0	-32.41	414.17	12.52	-19.89
CC1=CC(C)=CC(C(NCC2=CSC(CN(C)C)=N2)C(=O)[O-])=C1	REAL300018010994	0	45	-1.0	-52.80	380.33	5.69	-47.11
CC1=CC(C([NH2+]CC2=CC=C(SC3=CC=CC=C3)C=C2)C(=O)[O-])=CC(C)=C1	REAL300018010995	0	50	0.0	-33.30	418.80	14.37	-18.93
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(C(=O)[O-])C1=CC(C)=CC(C)=C1	REAL300018010996	0	56	0.0	-40.40	424.57	11.17	-29.23
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)C=C1OC	REAL300018010997	0	50	0.0	-32.41	389.81	10.00	-22.41
CC1=CC(C([NH2+]CC2=CC=CC=C2C2CC2)C(=O)[O-])=CC(C)=C1	REAL300018010998	0	46	0.0	-28.16	355.74	12.09	-16.07
CC1=C(Br)C=C(CNC(C(=O)[O-])C2=CC(C)=CC(C)=C2)S1	REAL300018010999	0	38	-1.0	-50.82	351.88	9.70	-41.12
CC1=C(Br)C=C(C[NH2+]C(C(=O)[O-])C2=CC(C)=CC(C)=C2)S1	REAL300018010999	1	39	0.0	-29.68	350.82	10.77	-18.91
CC1=CC(C([NH2+]CCC2=CC=C(F)C=C2F)C(=O)[O-])=CC(C)=C1	REAL300018011000	0	42	0.0	-39.67	351.58	11.13	-28.54
CC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1F	REAL300018011848	0	42	0.0	-40.74	332.34	10.61	-30.13
CC(C[NH2+]CC1=CC(Cl)=CC=C1[N+](=O)[O-])(C(=O)[O-])C1=CC=CC=C1	REAL300018011850	0	41	0.0	-50.93	347.26	11.02	-39.91
CC(C[NH2+]C1CC(C)(C)CC(C)(C)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011851	0	54	0.0	-35.61	374.85	11.24	-24.37
CC(C[NH2+]C1CCC2=CC(Br)=CC=C2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011852	0	46	0.0	-43.35	369.38	12.09	-31.26
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018011853	0	52	0.0	-39.63	394.49	12.09	-27.54
COC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C(Cl)=C1OC	REAL300018011854	0	47	0.0	-50.23	385.38	9.71	-40.52
CC(C[NH2+]CC1=CC=C(C2=CC=CS2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011855	0	46	0.0	-42.86	371.98	12.54	-30.32
CC(C[NH2+]CC1=CC2=CC=CC=C2S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011856	0	42	0.0	-39.41	343.01	11.45	-27.96
CC(C)OC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018011857	0	49	0.0	-41.34	373.74	10.77	-30.57
CCCCCCCOC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018011858	0	61	0.0	-41.27	463.47	14.07	-27.20
CC(C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018011859	0	60	0.0	-39.43	438.58	14.28	-25.15
CC1=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CC=C1F	REAL300018011860	0	42	0.0	-47.17	337.51	10.63	-36.54
CC(C[NH2+]CC1=C2NC=CC2=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011861	0	43	0.0	-40.81	336.98	9.91	-30.90
CC(C[NH2+]CC1=CSC([N+](=O)[O-])=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011862	0	38	0.0	-57.79	330.82	9.73	-48.06
CC(C[NH2+]CC1=CC=CC=C1N1CCOCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011863	0	52	0.0	-37.84	389.57	9.42	-28.42
CC(C)CC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018011864	0	51	0.0	-39.12	385.77	12.61	-26.51
CC1=CC=C(C2=CC=CC(C[NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)=C2)C=C1	REAL300018011865	0	52	0.0	-45.75	406.40	14.01	-31.74
COC1=CC=C(Br)C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018011866	0	43	0.0	-35.41	350.52	9.79	-25.62
COC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1[N+](=O)[O-]	REAL300018011867	0	45	0.0	-50.06	361.14	10.65	-39.41
CC(C[NH2+]CC1=CC(Cl)=CC(Cl)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011868	0	39	0.0	-46.90	344.24	10.94	-35.96
CC1=CC=CC=C1C1=CC=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018011869	0	52	0.0	-45.38	406.84	14.01	-31.37
CC(C[NH2+]CC1=CC=CC(OC(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011870	0	43	0.0	-48.52	350.04	9.51	-39.01
CCOC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1OCC	REAL300018011871	0	53	0.0	-48.16	413.24	10.97	-37.19
CC(C)C1CCC([NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)CC1	REAL300018011872	0	51	0.0	-35.60	355.04	11.25	-24.35
CC(C[NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011873	0	42	0.0	-48.83	357.52	11.32	-37.51
CC(C[NH2+]CC1=CC=C(F)C=C1Br)(C(=O)[O-])C1=CC=CC=C1	REAL300018011874	0	39	0.0	-42.81	328.31	10.53	-32.28
CC(C[NH2+]CC1=CC=C2OC(F)(F)OC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011875	0	42	0.0	-50.92	350.39	9.03	-41.89
CC(C[NH2+]CC1=CC=NC2=CC=CC=C12)(C(=O)[O-])C1=CC=CC=C1	REAL300018011876	0	44	0.0	-45.84	342.06	10.17	-35.67
CC(C[NH2+]CC1=CC=CC(OC(F)(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011877	0	43	0.0	-44.43	351.62	9.69	-34.74
CC(C[NH2+]CC1=CC=C(S(C)(=O)=O)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011878	0	45	0.0	-51.95	365.31	7.44	-44.51
COC1=CC=CC=C1C1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018011879	0	53	0.0	-46.48	419.00	12.99	-33.49
CC(CCOCC1=CC=CC=C1)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018011880	0	52	0.0	-38.45	397.46	11.38	-27.07
CC(C[NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011881	0	46	0.0	-41.49	365.00	12.20	-29.29
CC(C[NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011882	0	49	0.0	-46.18	401.72	13.87	-32.31
CC(C[NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011883	0	49	0.0	-46.32	401.73	13.86	-32.46
COC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C2=CC=CC=C12	REAL300018011884	0	49	0.0	-43.04	374.94	11.40	-31.64
CCC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018011885	0	42	0.0	-40.84	344.37	10.61	-30.23
CN1C2=CC=CC=C2N=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018011886	0	45	0.0	-50.01	352.03	10.25	-39.76
CC(C[NH2+]CC1=CC=C2OCCC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011887	0	44	0.0	-43.47	341.51	9.74	-33.73
CC(C[NH2+]CC1=CSC(Br)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011888	0	36	0.0	-41.45	318.13	9.66	-31.79
CC(C[NH2+]CC1=CC=CC=C1OCC1=CC=NC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011889	0	52	0.0	-45.50	415.52	11.51	-33.99
CC(C[NH2+]CC1=CC=CC=C1OCC1=CC=CN=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011890	0	52	0.0	-43.34	415.57	11.49	-31.85
CC(C[NH2+]CC1=CC=C(N2CCCC2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011891	0	50	0.0	-42.83	379.54	9.82	-33.01
CC(C[NH2+]CC1=CC=CC(NS(C)(=O)=O)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011892	0	47	0.0	-54.63	384.37	6.64	-47.99
CC(C[NH2+]CC1=C2C=CNC2=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011893	0	43	0.0	-43.66	341.96	9.95	-33.71
CC(C[NH2+]CC1=CC=C2C=CNC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011894	0	43	0.0	-45.77	342.15	9.96	-35.81
CC(CC1=CC=CS1)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018011895	0	42	0.0	-38.57	335.90	10.39	-28.18
CC(C[NH2+]CC1=CC=CC2=C1OC(F)(F)O2)(C(=O)[O-])C1=CC=CC=C1	REAL300018011896	0	42	0.0	-53.49	350.34	9.02	-44.47
CC1=CC(F)=CC=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018011897	0	42	0.0	-46.04	331.99	10.62	-35.42
CC(C[NH2+]CC1=CC=C2OC(C)(C)CCC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011898	0	53	0.0	-42.59	396.24	11.73	-30.86
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018011899	0	54	0.0	-39.89	390.05	12.85	-27.04
CN(C)C1=CC=CC=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018011900	0	47	0.0	-40.69	362.04	9.93	-30.76
CC(C[NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011901	0	48	0.0	-44.79	374.85	11.55	-33.24
CC(C[NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011902	0	48	0.0	-48.09	380.20	11.58	-36.51
C[NH+]1CCN(C2=CC=C(C[NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)C=C2)CC1	REAL300018011903	0	57	1.0	-76.18	422.91	11.02	-65.16
CN1CCN(C2=CC=C(C[NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)C=C2)CC1	REAL300018011903	1	56	0.0	-41.02	413.84	8.63	-32.39
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018011904	0	55	0.0	-43.32	414.98	7.47	-35.85
CC(C[NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011905	0	48	0.0	-49.97	392.12	8.42	-41.55
CC(C[NH2+]C1CCN(C2=CN=CC=N2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011906	0	49	0.0	-43.27	368.59	7.75	-35.52
CC(C[NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011907	0	54	0.0	-42.91	418.08	11.01	-31.90
CC(C[NH2+]C1CCN(CC2=CC=CC=C2Cl)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011908	0	54	0.0	-43.32	418.27	10.97	-32.35
CC(C[NH2+]C1CCN(CC2=CC=CC=N2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011909	0	53	0.0	-45.92	397.49	8.46	-37.46
CC(C[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011910	0	46	0.0	-51.84	376.03	11.21	-40.63
CC1=NN(C2=CC=C(Cl)C=C2)C(C)=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018011911	0	52	0.0	-43.27	419.74	12.54	-30.73
CC(C[NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011912	0	46	0.0	-47.42	381.18	11.64	-35.78
CC1=NN(C2=CC=C(F)C=C2F)C(C)=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018011913	0	52	0.0	-52.04	421.76	12.28	-39.76
CC(C)(C)N1C=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=N1	REAL300018011914	0	48	0.0	-44.70	373.53	9.75	-34.95
CN(C1=CC=CC=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1)C1CC[NH+](C)CC1	REAL300018011915	0	63	1.0	-81.41	453.80	12.88	-68.53
CC(C[NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011916	0	46	0.0	-47.15	381.71	10.62	-36.53
CC(C[NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011917	0	59	1.0	-76.12	442.57	12.90	-63.22
CC(C[NH2+]CC1=CC(Cl)=CC=C1OC(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018011918	0	43	0.0	-45.37	365.41	10.08	-35.29
CC(C[NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011919	0	46	0.0	-43.47	395.36	13.22	-30.25
CC(C[NH2+]CC1=CNN=C1C1=CC=C2OCOC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011920	0	49	0.0	-47.77	388.11	8.43	-39.34
COC1=CC=CC(C2=NNC=C2C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018011921	0	50	0.0	-50.83	391.16	9.07	-41.76
COC1=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CC=C1OCC(F)(F)F	REAL300018011922	0	50	0.0	-46.37	405.80	10.49	-35.88
CC(C[NH2+]CC1=CN=C(N2CCCC2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011923	0	49	0.0	-51.20	379.80	9.81	-41.39
CC(C[NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011924	0	52	0.0	-48.07	416.93	11.44	-36.63
CC(C[NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011925	0	52	0.0	-44.30	409.65	11.50	-32.80
C[NH+](C)CCOC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018011926	0	55	1.0	-76.74	419.03	11.61	-65.13
CC(C)C1=NN(C)C=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018011927	0	48	0.0	-43.83	370.83	9.55	-34.28
COCCOC1=CC=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018011928	0	50	0.0	-43.87	390.60	9.41	-34.46
COC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1Cl	REAL300018011929	0	43	0.0	-45.89	351.15	9.76	-36.13
CC(C[NH2+]CC1=CC2=CC(Cl)=CC(Cl)=C2OC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011930	0	45	0.0	-46.58	383.51	11.47	-35.11
CC(C[NH2+]CC1=CSC(C2=CC=CC=N2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011931	0	44	0.0	-39.88	365.88	8.83	-31.05
CC(C[NH2+]CC1=CC2=C(C=C1[N+](=O)[O-])OCCO2)(C(=O)[O-])C1=CC=CC=C1	REAL300018011932	0	47	0.0	-50.33	369.16	9.64	-40.69
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018011933	0	51	0.0	-44.49	392.17	11.50	-32.99
COC1=NC=C(Br)C=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018011934	0	42	0.0	-41.99	352.72	7.26	-34.73
COC1=NC=CC=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018011935	0	42	0.0	-43.34	331.39	6.68	-36.66
CC(C[NH2+]CC1=CC=C(Br)C=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011936	0	38	0.0	-38.42	321.91	8.69	-29.73
CC(C[NH2+]CC1=CN=C(N2CCOCC2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011937	0	48	0.0	-47.02	384.47	7.24	-39.78
CC(C[NH2+]CC1=CC=CC2=NC=CC=C12)(C(=O)[O-])C1=CC=CC=C1	REAL300018011938	0	44	0.0	-49.50	346.88	10.18	-39.32
CC(C[NH2+]CC1=CC=CC(OCC(F)(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011939	0	46	0.0	-48.39	381.71	10.62	-37.77
CC(C[NH2+]CC1=CC=CC2=C1OCCO2)(C(=O)[O-])C1=CC=CC=C1	REAL300018011940	0	45	0.0	-41.99	348.54	9.12	-32.87
CC(C[NH2+]CC1=CC=CC2=C1OCCCO2)(C(=O)[O-])C1=CC=CC=C1	REAL300018011941	0	48	0.0	-40.29	365.44	9.92	-30.37
CC(C[NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011942	0	46	0.0	-39.34	365.13	12.21	-27.13
CC(C[NH2+]C1CC(C2=CC=CC(Br)=C2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011943	0	46	0.0	-39.22	369.70	12.31	-26.91
CC(C[NH2+]C1CC(C2=CC=CC=C2Cl)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011944	0	46	0.0	-41.66	368.30	12.11	-29.55
CC(C[NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011945	0	47	0.0	-48.27	373.78	11.20	-37.07
CC(C[NH2+]CC1=CN=C(N2CCOCC2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011946	0	50	0.0	-51.85	388.93	8.31	-43.54
CCCN1C2=CC=CC=C2N=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018011947	0	51	0.0	-40.03	389.60	11.89	-28.14
CCCOC1=CC=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018011948	0	49	0.0	-45.75	383.64	10.96	-34.79
C#CCCOC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018011949	0	48	0.0	-42.67	383.25	11.47	-31.20
CC(C[NH2+]CC1=CC(C2=CC=CC=C2)=CS1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011950	0	46	0.0	-43.75	376.83	12.51	-31.24
CC(C[NH2+]CC1=CC=C(F)C(C2=CC=CS2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011951	0	46	0.0	-45.93	382.33	12.68	-33.25
CC1=C2C=C(C[NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)C=NC2=NN1	REAL300018011952	0	44	0.0	-51.29	348.68	8.43	-42.86
CC(C[NH2+]CC1=CC=CC(OC2CCCC2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011953	0	53	0.0	-41.82	399.71	12.11	-29.71
CCC1=NC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018011954	0	41	0.0	-45.07	338.97	8.65	-36.42
CC(C[NH2+]CC1=CC=CC=C1N1C=NC=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011955	0	45	0.0	-43.61	355.09	13.04	-30.57
CN1C=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C(C2=CC=CN=C2)=N1	REAL300018011956	0	48	0.0	-51.31	379.88	9.32	-41.99
CN1C=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C(C2=CC=NC=C2)=N1	REAL300018011957	0	48	0.0	-48.52	385.12	9.35	-39.17
CC(C[NH2+]CC1=CN=C2C=CC=CN12)(C(=O)[O-])C1=CC=CC=C1	REAL300018011958	0	42	0.0	-52.30	337.63	10.37	-41.93
CN(C)C1=NC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018011959	0	43	0.0	-45.25	352.40	8.85	-36.40
CC(C)OC1=CC=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018011960	0	49	0.0	-45.61	380.07	10.78	-34.83
CN1C=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C(C2=CC3=CC=CC=C3O2)=N1	REAL300018011961	0	52	0.0	-51.26	419.22	11.92	-39.34
CC1=CC=C(C2=NC(C[NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)=CS2)C=C1	REAL300018011962	0	48	0.0	-37.70	391.87	11.37	-26.33
CC(C)C1=NC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CS1	REAL300018011963	0	44	0.0	-36.22	353.38	8.95	-27.27
CC(C[NH2+]CC1=CSC(C2CC2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011964	0	42	0.0	-36.56	342.07	9.14	-27.42
CC(C[NH2+]CC1=CC=CC(OCC2=CC=CC=C2F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011965	0	53	0.0	-46.90	425.77	13.38	-33.52
CC(C[NH2+]CC1=CSC(COC2=CC=CC=C2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011966	0	49	0.0	-43.88	407.22	10.25	-33.63
CCC1=NC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CS1	REAL300018011967	0	41	0.0	-45.45	338.84	8.40	-37.05
CC(CCC1=CC=CC(F)=C1)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018011968	0	48	0.0	-43.22	369.85	12.16	-31.06
CC1=CC=CC(CCC(C)[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018011969	0	51	0.0	-39.05	383.99	12.70	-26.35
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018011970	0	51	0.0	-44.09	406.80	13.08	-31.01
CC1=CC=C(CCC(C)[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018011971	0	51	0.0	-40.71	389.16	12.73	-27.98
CC(C1=CC=CC=C1)N1CCC([NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C1	REAL300018011972	0	54	0.0	-40.37	405.43	10.48	-29.89
CN1C=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C(C2=CC=C([N+](=O)[O-])C=C2)=N1	REAL300018011973	0	51	0.0	-55.04	412.84	11.74	-43.30
CC(C[NH2+]C1CC[NH+](CC2CC2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011974	0	52	1.0	-87.82	371.91	11.36	-76.46
CC(C[NH2+]C1CCN(CC2CC2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011974	1	51	0.0	-38.03	373.47	8.86	-29.17
CC1=CC=C(OCC2=NC(C[NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)=CS2)C=C1	REAL300018011975	0	52	0.0	-43.90	428.62	10.92	-32.98
CC(C)=CCOC1=CC=C(CCC(C)[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018011976	0	62	0.0	-39.27	466.00	14.28	-24.99
CC(C)(C)C1=NC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CS1	REAL300018011977	0	47	0.0	-39.94	377.49	9.48	-30.46
CC(C[NH2+]CC1=CSC(C2=CSC=C2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011978	0	42	0.0	-37.45	361.50	9.64	-27.81
CC(C[NH2+]CC1=CC=C(C2=CC=CC(F)=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011979	0	46	0.0	-44.11	385.04	12.78	-31.33
CC(C[NH2+]C1CCN(C2=CC=C(F)C=C2F)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011980	0	51	0.0	-43.94	389.92	10.62	-33.32
CC(C[NH2+]CC1=CC2=NC=CN=C2C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011981	0	43	0.0	-50.21	346.83	8.35	-41.86
CC(C[NH2+]CC1=CC=CC=C1OC1CCCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011982	0	53	0.0	-41.92	404.50	12.19	-29.73
CC(C[NH2+]CC1=CN2C=C(Cl)C=CC2=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011983	0	42	0.0	-43.12	354.48	10.95	-32.17
CC(C)(C)C1=NC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018011984	0	47	0.0	-40.82	372.46	9.70	-31.12
CC(C)C[NH+]1CCC([NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)CC1	REAL300018011985	0	54	1.0	-88.87	378.87	11.26	-77.61
CC1=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C(C)S1	REAL300018011986	0	42	0.0	-38.01	334.74	10.44	-27.57
CC1=CC=C(C2=CC=C(C[NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)S2)C=C1	REAL300018011987	0	49	0.0	-39.35	394.87	13.36	-25.99
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CC(C[NH2+]CC1=CC=C(OC2=CC(F)=CC(F)=C2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018011991	0	50	0.0	-46.51	414.02	12.99	-33.52
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CC(C)(C)[NH+]1CCC([NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)CC1	REAL300018011994	0	54	1.0	-85.86	375.51	10.57	-75.29
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CC(C)(C)C1=CN=CC(CNC2=CC3=CC=CC=C3C(C(=O)[O-])=C2)=C1	REAL300018043971	0	46	-1.0	-52.00	366.10	10.28	-41.72
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CN1C(CNC2=CC3=CC=CC=C3C(C(=O)[O-])=C2)=NC2=C1CCCC2	REAL300018043973	0	45	-1.0	-55.87	357.42	10.41	-45.46
CN1C=C(CNC2=CC3=CC=CC=C3C(C(=O)[O-])=C2)C(C(F)(F)F)=N1	REAL300018043974	0	38	-1.0	-56.56	334.50	8.68	-47.88
O=C([O-])C1=CC(NCC2=CC3=CC=CC=C3C=N2)=CC2=CC=CC=C21	REAL300018043975	0	40	-1.0	-56.27	335.85	10.20	-46.07
COC1=NC(CNC2=CC3=CC=CC=C3C(C(=O)[O-])=C2)=CC=C1C	REAL300018043976	0	41	-1.0	-54.34	342.00	7.15	-47.19
O=C([O-])C1=CC(NCC2=CC=CC(C(F)F)=C2F)=CC2=CC=CC=C21	REAL300018043977	0	38	-1.0	-59.74	333.31	10.71	-49.03
O=C([O-])C1=CC(NCC2=CC=CC3=C2COCC3)=CC2=CC=CC=C21	REAL300018043978	0	43	-1.0	-54.16	344.53	9.72	-44.44
CCOC1=CC=C(Cl)C=C1CNC1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300018043979	0	42	-1.0	-54.21	361.72	10.56	-43.65
O=C([O-])C1=CC(NCC2=CNN=C2C2=CC=CC(F)=C2)=CC2=CC=CC=C21	REAL300018043980	0	42	-1.0	-57.12	354.77	10.34	-46.78
O=C([O-])C1=CC(NCC2=CC3=C(CCCC3)O2)=CC2=CC=CC=C21	REAL300018043981	0	42	-1.0	-53.07	338.98	10.60	-42.47
CCC(C)N1N=CC=C1CNC1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300018043982	0	44	-1.0	-51.07	356.02	9.53	-41.54
O=C([O-])C1=CC(NCC2=CN(C3CCCCC3)N=C2)=CC2=CC=CC=C21	REAL300018043983	0	48	-1.0	-53.25	379.37	10.82	-42.43
O=C([O-])C1=CC(NC2CC3CCCCC3C2)=CC2=CC=CC=C21	REAL300018043984	0	45	-1.0	-53.32	340.06	11.19	-42.13
COC1=C(CNC2=CC3=CC=CC=C3C(C(=O)[O-])=C2)C=CC=C1C(C)(C)C	REAL300018043985	0	51	-1.0	-52.96	388.54	11.50	-41.46
CN1C=C(Br)N=C1CNC1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300018043986	0	35	-1.0	-54.45	316.06	8.59	-45.86
COC1=CC(C)=C(CNC2=CC3=CC=CC=C3C(C(=O)[O-])=C2)C=N1	REAL300018043987	0	41	-1.0	-52.14	339.31	7.17	-44.97
O=C([O-])C1=CC(NCC2=NC3=CC=CC=C3S2)=CC2=CC=CC=C21	REAL300018043988	0	37	-1.0	-55.07	326.36	9.22	-45.85
COC1=CC=CC(C2CC(NC3=CC4=CC=CC=C4C(C(=O)[O-])=C3)C2)=C1	REAL300018043989	0	46	-1.0	-54.22	367.28	10.98	-43.24
CC1=NOC(C2CC(NC3=CC4=CC=CC=C4C(C(=O)[O-])=C3)C2)=N1	REAL300018043990	0	40	-1.0	-55.34	333.14	7.41	-47.93
O=C([O-])C1=CC(NC2CC(C3CCOCC3)C2)=CC2=CC=CC=C21	REAL300018043991	0	46	-1.0	-53.99	355.51	9.62	-44.37
CCCN1C=NC=C1CNC1=CC2=CC=CC=C2C(C(=O)[O-])=C1	REAL300018043992	0	41	-1.0	-53.38	336.78	10.68	-42.70
CC1=CC(C)=C(CNC2=CC3=CC=CC=C3C(C(=O)[O-])=C2)C(C)=C1Br	REAL300018043993	0	44	-1.0	-51.53	365.61	11.89	-39.64
O=C([O-])C1=CC(NCC=CC2=CC=C3OCOC3=C2)=CC2=CC=CC=C21	REAL300018043994	0	42	-1.0	-55.76	351.80	9.73	-46.03
O=C([O-])C1=CC(NCC2=CC=C(CC3CCC3)C=C2)=CC2=CC=CC=C21	REAL300018043995	0	48	-1.0	-52.25	385.81	13.30	-38.95
COC1=CC=C(CC(C)NC2=CC3=CC=CC=C3C(C(=O)[O-])=C2)C(C)=C1	REAL300018043996	0	48	-1.0	-57.42	380.36	11.07	-46.35
CCC1=C(CNC2=CC3=CC=CC=C3C(C(=O)[O-])=C2)C=NN1CC	REAL300018043997	0	44	-1.0	-54.10	357.45	9.68	-44.42
CC1=C(CNC2=CC3=CC=CC=C3C(C(=O)[O-])=C2)C(C(F)(F)F)=CO1	REAL300018043998	0	38	-1.0	-54.80	335.40	9.53	-45.27
CC(F)(F)C1=CC=CC(CNC2=CC3=CC=CC=C3C(C(=O)[O-])=C2)=C1	REAL300018043999	0	41	-1.0	-52.58	347.90	11.31	-41.27
O=C([O-])C1=CC(NCC2=CC=C(C3=CSC=C3)N=C2)=CC2=CC=CC=C21	REAL300018044000	0	41	-1.0	-53.54	357.63	10.56	-42.98
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1F	REAL300018048556	0	39	0.0	-35.66	340.84	10.64	-25.02
CC(C)=CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048558	0	45	0.0	-31.99	361.33	10.95	-21.04
CC1(C)CC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC(C)(C)C1	REAL300018048559	0	51	0.0	-33.06	382.99	11.19	-21.87
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048560	0	49	0.0	-37.26	398.78	12.03	-25.23
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CS2)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048561	0	43	0.0	-34.40	381.48	12.55	-21.85
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2S1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048562	0	39	0.0	-34.56	351.86	11.50	-23.06
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1	REAL300018048563	0	46	0.0	-33.11	383.40	10.78	-22.33
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CC=C1F	REAL300018048564	0	39	0.0	-34.08	339.52	10.60	-23.48
O=C([O-])C([NH2+]CC1=C2NC=CC2=CC=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048565	0	40	0.0	-32.09	344.16	9.91	-22.18
O=C([O-])C(NCC1=CSC([N+](=O)[O-])=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048566	0	34	-1.0	-40.12	333.67	8.66	-31.46
O=C([O-])C([NH2+]CC1=CSC([N+](=O)[O-])=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048566	1	35	0.0	-38.26	334.49	9.76	-28.50
CC1CC(C)CC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C1	REAL300018048567	0	45	0.0	-32.63	345.63	10.19	-22.44
CC(C)CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1	REAL300018048568	0	48	0.0	-31.67	395.32	12.62	-19.05
CC1=CC=C(C2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)=C2)C=C1	REAL300018048569	0	49	0.0	-33.02	409.76	14.02	-19.00
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CC(C)=C1	REAL300018048570	0	42	0.0	-31.30	355.96	11.25	-20.05
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1[N+](=O)[O-]	REAL300018048571	0	42	0.0	-40.05	369.64	10.67	-29.38
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1[N+](=O)[O-]	REAL300018048571	1	41	-1.0	-46.93	370.73	9.62	-37.31
O=C([O-])C([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048572	0	36	0.0	-33.63	347.91	10.97	-22.66
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048573	0	49	0.0	-34.34	410.19	14.02	-20.32
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)F)=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048574	0	40	0.0	-34.57	353.39	9.52	-25.05
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1OCC	REAL300018048575	0	50	0.0	-35.09	415.25	10.94	-24.15
O=C([O-])C(NCC1=NC=CS1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048576	0	31	-1.0	-50.75	299.73	6.08	-44.67
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300018048577	0	48	0.0	-33.55	368.78	11.02	-22.53
O=C([O-])C([NH2+]CC1=CN=CN=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048578	0	34	0.0	-35.98	303.75	7.94	-28.04
O=C([O-])C(NCC1=CN=CN=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048578	1	33	-1.0	-45.08	304.59	6.94	-38.14
O=C([O-])C([NH2+]CC1=CC=C2OC(F)(F)OC2=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048579	0	39	0.0	-39.79	352.75	9.03	-30.76
O=C([O-])C([NH2+]CC1=CC=NC2=CC=CC=C12)C1=CC=CC(C(F)(F)F)=C1	REAL300018048580	0	41	0.0	-33.54	348.64	10.13	-23.41
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048581	0	40	0.0	-32.69	358.82	9.70	-22.99
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1	REAL300018048582	0	42	0.0	-41.15	374.81	7.46	-33.69
CC1CCCC1[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048583	0	39	0.0	-29.28	311.14	9.74	-19.54
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048584	0	49	0.0	-34.40	401.03	11.26	-23.14
O=C([O-])C([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048585	0	43	0.0	-36.00	369.74	12.01	-23.99
O=C([O-])C([NH2+]C1CCOCC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048586	0	37	0.0	-33.16	303.34	6.89	-26.27
CC(C)CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048587	0	47	0.0	-31.63	367.52	11.03	-20.60
CCCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048588	0	44	0.0	-32.65	339.28	10.20	-22.45
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)S1	REAL300018048589	0	39	0.0	-29.64	347.73	10.62	-19.02
O=C([O-])C([NH2+]CC1=CCCOC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048590	0	38	0.0	-31.91	319.81	7.73	-24.18
CN1C2=CC=CC=C2N=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048591	0	41	-1.0	-56.19	361.60	9.24	-46.95
O=C([O-])C([NH2+]CC1=CC=C2OCCC2=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048592	0	41	0.0	-34.34	349.02	9.77	-24.57
O=C([O-])C([NH2+]CC1=CSC(Br)=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048593	0	33	0.0	-34.11	324.78	9.60	-24.51
O=C([O-])C(NCC1=CSC(Br)=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048593	1	32	-1.0	-40.20	324.34	8.49	-31.71
O=C([O-])C([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048594	0	47	0.0	-35.36	388.39	9.87	-25.49
O=C([O-])C([NH2+]CC1=CN=CS1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048595	0	32	0.0	-32.93	297.88	7.17	-25.76
O=C([O-])C(NCC1=CN=CS1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048595	1	31	-1.0	-42.91	298.85	6.08	-36.83
O=C([O-])C([NH2+]CC1=C2C=CNC2=CC=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048596	0	40	0.0	-31.00	343.98	9.92	-21.08
CN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048597	0	36	0.0	-32.20	312.35	9.01	-23.19
CN1C=NC=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048597	1	35	-1.0	-43.52	314.25	7.98	-35.54
O=C([O-])C([NH2+]CC1=CC=C2C=CNC2=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048598	0	40	0.0	-33.80	345.82	9.98	-23.82
CC1=NN(C)C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048599	0	39	0.0	-34.72	335.38	8.05	-26.67
CC1=NN(C)C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048599	1	38	-1.0	-41.95	336.18	7.01	-34.94
CC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048600	0	39	0.0	-30.38	335.15	10.27	-20.11
O=C([O-])C([NH2+]CC1=CC=CC2=C1OC(F)(F)O2)C1=CC=CC(C(F)(F)F)=C1	REAL300018048601	0	39	0.0	-40.07	352.38	8.99	-31.08
O=C([O-])C(NCC1=CC=CC2=C1OC(F)(F)O2)C1=CC=CC(C(F)(F)F)=C1	REAL300018048601	1	38	-1.0	-46.38	354.85	8.05	-38.33
CC1(C)CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)=CC=C2O1	REAL300018048602	0	50	0.0	-33.78	403.45	11.73	-22.05
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048603	0	51	0.0	-31.87	387.26	12.81	-19.06
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048604	0	45	0.0	-34.32	381.43	11.52	-22.80
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048605	0	45	0.0	-36.60	383.54	11.59	-25.01
O=C([O-])C(NCC1=CSC=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048606	0	31	-1.0	-47.55	299.81	5.89	-41.66
O=C([O-])C([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048607	0	46	0.0	-37.84	373.90	7.75	-30.09
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=N2)CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048608	0	50	0.0	-33.69	399.93	8.42	-25.27
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048609	0	43	0.0	-38.81	379.69	11.24	-27.57
O=C([O-])C(NCC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048609	1	42	-1.0	-45.14	379.32	10.13	-35.01
CC(C)(C)N1C=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=N1	REAL300018048610	0	45	0.0	-35.78	377.21	9.78	-26.00
CC(C)(C)N1C=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=N1	REAL300018048610	1	44	-1.0	-46.92	376.84	8.67	-38.25
CN1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048611	0	36	0.0	-34.62	313.75	7.51	-27.11
CN1N=CC=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048611	1	35	-1.0	-41.51	314.23	6.43	-35.08
O=C([O-])C([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048612	0	46	0.0	-36.36	383.49	9.84	-26.52
O=C([O-])C(NCC1=CN=C(N2CCCC2)N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048612	1	45	-1.0	-47.11	384.55	8.79	-38.32
C[NH+](C)CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1	REAL300018048613	0	52	1.0	-69.01	421.03	11.59	-57.42
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048614	0	47	0.0	-37.05	399.13	9.43	-27.62
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1Cl	REAL300018048615	0	40	0.0	-33.83	359.65	9.78	-24.05
O=C([O-])C(NCC1=CSC(C2=CC=CC=N2)=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048616	0	40	-1.0	-62.14	375.79	7.82	-54.32
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048617	0	39	0.0	-29.10	338.53	6.67	-22.43
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048617	1	38	-1.0	-45.61	339.98	5.62	-39.99
O=C([O-])C([NH2+]CC1=CC=C(Br)C=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048618	0	35	0.0	-36.36	330.43	8.70	-27.66
O=C([O-])C(NCC1=CC=C(Br)C=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048618	1	34	-1.0	-45.95	329.89	7.63	-38.32
O=C([O-])C([NH2+]CC1=CC=CC2=NC=CC=C12)C1=CC=CC(C(F)(F)F)=C1	REAL300018048619	0	41	0.0	-33.96	344.82	10.04	-23.92
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)S1	REAL300018048620	0	35	0.0	-32.57	319.83	7.88	-24.69
CC1=NC=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)S1	REAL300018048620	1	34	-1.0	-43.60	320.47	6.77	-36.83
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCO2)C1=CC=CC(C(F)(F)F)=C1	REAL300018048621	0	42	0.0	-33.89	355.69	9.12	-24.77
O=C([O-])C(NCC1=CC=CC2=C1OCCO2)C1=CC=CC(C(F)(F)F)=C1	REAL300018048621	1	41	-1.0	-52.50	358.31	8.12	-44.38
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCCO2)C1=CC=CC(C(F)(F)F)=C1	REAL300018048622	0	45	0.0	-29.27	375.74	9.92	-19.35
O=C([O-])C(NCC1=CC=CC2=C1OCCCO2)C1=CC=CC(C(F)(F)F)=C1	REAL300018048622	1	44	-1.0	-51.06	375.55	8.79	-42.27
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048623	0	43	0.0	-36.64	372.70	12.16	-24.48
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048624	0	43	0.0	-32.54	367.07	11.98	-20.56
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048625	0	44	0.0	-37.02	381.98	11.19	-25.83
O=C([O-])C(NCC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048625	1	43	-1.0	-47.38	383.02	10.18	-37.20
O=C([O-])C([NH2+]CC1=CN=C(N2CCOCC2)N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048626	0	47	0.0	-37.39	391.30	8.31	-29.08
O=C([O-])C(NCC1=CN=C(N2CCOCC2)N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048626	1	46	-1.0	-46.88	393.43	7.34	-39.54
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048627	0	46	0.0	-34.18	385.68	10.93	-23.25
CC(CN1C=NC=N1)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048628	0	38	0.0	-32.64	318.98	10.25	-22.39
C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1	REAL300018048629	0	45	0.0	-34.37	392.76	11.48	-22.89
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=CS1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048630	0	43	0.0	-31.63	378.86	12.48	-19.15
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)C=NC2=NN1	REAL300018048631	0	41	0.0	-45.44	356.21	8.45	-36.99
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=N1	REAL300018048632	0	37	0.0	-35.44	323.67	7.85	-27.59
CC1=NC=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=N1	REAL300018048632	1	36	-1.0	-41.97	324.16	6.80	-35.17
O=C([O-])C([NH2+]CC1=CC=CC(OC2CCCC2)=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048633	0	50	0.0	-34.42	408.21	12.13	-22.29
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)S1	REAL300018048634	0	38	0.0	-32.37	341.31	8.64	-23.73
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)S1	REAL300018048634	1	37	-1.0	-43.37	341.96	7.52	-35.85
O=C([O-])C([NH2+]CC1=CN=C2C=CC=CN12)C1=CC=CC(C(F)(F)F)=C1	REAL300018048635	0	39	0.0	-33.81	340.98	10.37	-23.44
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)S1	REAL300018048636	0	39	-1.0	-49.57	357.18	7.94	-41.63
CC(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048637	0	46	0.0	-32.39	382.09	10.75	-21.64
CC(C)C1=NC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CS1	REAL300018048638	0	40	-1.0	-53.21	363.29	7.94	-45.27
O=C([O-])C(NCC1=CSC(C2CC2)=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048639	0	38	-1.0	-47.76	351.40	8.16	-39.60
CCC1=NC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CS1	REAL300018048640	0	37	-1.0	-52.97	343.57	7.37	-45.60
CC(CCC1=CC=CC(F)=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048641	0	45	0.0	-37.38	373.29	12.04	-25.34
CC1=CC=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048642	0	48	0.0	-34.24	388.28	12.64	-21.60
CC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1	REAL300018048643	0	48	0.0	-33.92	392.36	12.72	-21.20
O=C([O-])C([NH2+]C1CCC(F)(F)CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048644	0	39	0.0	-33.87	322.72	9.38	-24.49
CC(C1=CC=CC=C1)N1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C1	REAL300018048645	0	51	0.0	-34.04	409.61	10.48	-23.56
O=C([O-])C(NC1CC[NH+](CC2CC2)CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048646	0	48	0.0	-55.97	380.23	10.37	-45.60
O=C([O-])C([NH2+]C1CC[NH+](CC2CC2)CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048646	1	49	1.0	-77.57	379.18	11.29	-66.28
CC(C)(C)C1=NC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CS1	REAL300018048647	0	43	-1.0	-45.14	380.63	8.43	-36.71
O=C([O-])C(NCC1=CSC(C2=CSC=C2)=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048648	0	38	-1.0	-44.77	369.81	8.61	-36.16
O=C([O-])C([NH2+]CC1=CC2=NC=CN=C2C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048649	0	40	0.0	-39.16	348.84	8.32	-30.84
O=C([O-])C(NCC1=CN2C=C(Cl)C=CC2=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048650	0	38	-1.0	-55.61	358.98	9.97	-45.64
O=C([O-])C([NH2+]CC1=CN2C=C(Cl)C=CC2=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048650	1	39	0.0	-37.92	358.17	10.97	-26.95
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)S1	REAL300018048651	0	43	-1.0	-43.71	380.62	8.59	-35.12
CC(C)C[NH+]1CCC(NC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300018048652	0	50	0.0	-56.43	390.97	10.41	-46.02
CC(C)C[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300018048652	1	51	1.0	-76.91	388.69	11.25	-65.66
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C(C)S1	REAL300018048653	0	39	0.0	-29.30	339.36	10.35	-18.95
CC([NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1)C1CCCC1	REAL300018048654	0	42	0.0	-33.93	325.00	9.61	-24.32
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1	REAL300018048655	0	42	0.0	-36.22	371.26	10.71	-25.51
O=C([O-])C([NH2+]C1CCN(CC2=CC=NC=C2)CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048656	0	50	0.0	-34.69	400.24	8.71	-25.98
CC(C)(C)[NH+]1CCC(NC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300018048657	0	50	0.0	-50.84	380.07	9.65	-41.19
CC(C)(C)[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300018048657	1	51	1.0	-74.09	377.41	10.50	-63.59
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CC=C1SC	REAL300018048658	0	44	0.0	-35.15	383.03	10.28	-24.87
CCOCC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CC=C1OC	REAL300018048659	0	50	0.0	-31.42	417.71	10.14	-21.28
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=NN1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048660	0	43	0.0	-35.96	373.54	9.86	-26.10
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NN1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048660	1	42	-1.0	-43.81	373.15	8.76	-35.05
C=CCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048661	0	42	0.0	-33.36	330.86	10.01	-23.35
CCN1C=CN=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048662	0	38	-1.0	-54.85	331.94	8.28	-46.57
CCOCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048663	0	39	0.0	-28.25	323.92	7.63	-20.62
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048664	0	48	0.0	-35.56	384.12	12.40	-23.16
O=C([O-])C(NCC1=CN(C2=CC=CC=C2)N=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048665	0	41	-1.0	-53.44	366.66	8.65	-44.79
O=C([O-])C([NH2+]CC1=CN(C2=CC=CC=C2)N=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048665	1	42	0.0	-32.42	367.05	9.76	-22.66
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CS1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048666	0	41	-1.0	-54.76	378.27	9.65	-45.11
C=CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1Cl	REAL300018048667	0	44	0.0	-33.51	393.09	11.26	-22.25
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CC=C2)S1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048668	0	42	0.0	-34.31	379.15	10.96	-23.35
C=CCC(C)C(C)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048669	0	42	0.0	-31.30	335.80	9.88	-21.42
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C2OC(C)CC2=C1	REAL300018048670	0	48	0.0	-33.77	399.24	9.78	-23.99
COC1=CC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C2OC(C)CC2=C1	REAL300018048670	1	47	-1.0	-54.35	401.39	8.81	-45.54
CN1N=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C2=CC=CC=C21	REAL300018048671	0	42	0.0	-35.11	364.42	9.88	-25.23
CN1N=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C2=CC=CC=C21	REAL300018048671	1	41	-1.0	-50.85	365.19	8.89	-41.96
CN1C=CC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=N1	REAL300018048672	0	35	-1.0	-51.48	316.47	6.57	-44.91
CN1C=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=N1	REAL300018048672	1	36	0.0	-35.78	317.01	7.64	-28.14
O=C([O-])C([NH2+]CC1=C2C=CC=CC2=NN1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048673	0	39	0.0	-35.41	339.71	8.52	-26.89
CN(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1F	REAL300018048674	0	44	0.0	-37.05	375.06	9.48	-27.57
O=C([O-])C(NCC1=NC=CN1CC(F)(F)F)C1=CC=CC(C(F)(F)F)=C1	REAL300018048675	0	38	-1.0	-56.09	352.74	8.38	-47.71
O=C([O-])C([NH2+]CC1=NC=CN1CC(F)(F)F)C1=CC=CC(C(F)(F)F)=C1	REAL300018048675	1	39	0.0	-32.35	349.70	9.35	-23.00
CC1CCCCC1[NH+]1CCC(NC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300018048676	0	57	0.0	-51.24	420.25	11.77	-39.47
CC1CCCCC1[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300018048676	1	58	1.0	-81.92	418.24	12.64	-69.28
CC1(C)CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)=CC=C2O1	REAL300018048677	0	47	0.0	-34.07	390.57	11.18	-22.89
CC1=NSC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048678	0	35	0.0	-36.12	319.35	8.32	-27.80
CC1=NSC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048678	1	34	-1.0	-43.63	320.18	7.27	-36.36
O=C([O-])C(NCC1=COC(C2=CC=CC=C2)=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048679	0	41	-1.0	-48.38	371.83	7.31	-41.07
O=C([O-])C(NCC1=CSC(C2=CC=CS2)=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048680	0	38	-1.0	-48.31	371.72	8.80	-39.51
CC(CC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048681	0	39	0.0	-30.46	333.86	10.10	-20.36
CC1=CSC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=N1	REAL300018048682	0	34	-1.0	-43.75	320.34	6.55	-37.20
CC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048683	0	38	0.0	-33.34	321.08	8.66	-24.68
CC(CSC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048684	0	45	0.0	-27.77	365.54	10.59	-17.18
CN(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)N1C	REAL300018048685	0	44	0.0	-35.13	372.78	9.01	-26.12
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)N1C	REAL300018048685	1	43	-1.0	-42.49	372.26	7.92	-34.57
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CN1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048686	0	42	-1.0	-45.90	372.85	9.21	-36.69
CC(C)OCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048687	0	42	0.0	-27.89	343.19	8.31	-19.58
CC(C)COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1	REAL300018048688	0	49	0.0	-33.30	405.76	11.62	-21.68
COCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1	REAL300018048689	0	47	0.0	-36.35	399.10	9.43	-26.92
COCC(CC(C)C)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048690	0	45	0.0	-27.39	358.13	8.72	-18.67
O=C([O-])C([NH2+]C1CCCOC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048691	0	37	0.0	-36.13	302.66	6.90	-29.23
CC1(C)CCCC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C1	REAL300018048692	0	48	0.0	-33.31	367.81	11.12	-22.19
CC1=CC(N(C)C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048693	0	47	0.0	-30.26	375.33	10.79	-19.47
O=C([O-])C([NH2+]CC1=CC=C2CCCC2=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048694	0	43	0.0	-31.97	358.66	11.84	-20.13
CC1=CC=CC=C1CC(C)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048695	0	45	0.0	-30.10	359.62	11.58	-18.52
CC1=CC=CC(CC(C)[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048696	0	45	0.0	-35.58	370.24	11.91	-23.67
COC1=CC2=C(C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1)OCO2	REAL300018048697	0	43	0.0	-32.32	367.30	7.94	-24.38
COC1=CC2=C(C=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1)OCO2	REAL300018048697	1	42	-1.0	-50.71	369.87	6.91	-43.80
COC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)SC=C1	REAL300018048698	0	37	0.0	-31.61	334.25	8.33	-23.28
COC1=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)SC=C1	REAL300018048698	1	36	-1.0	-52.77	335.08	7.34	-45.43
CC(C)COC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048699	0	49	0.0	-33.92	405.79	11.63	-22.29
O=C([O-])C([NH2+]CC1=CC=C(F)C2=CC=CC=C12)C1=CC=CC(C(F)(F)F)=C1	REAL300018048700	0	42	0.0	-33.17	357.21	12.02	-21.15
O=C([O-])C([NH2+]CCC1CCOCC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048701	0	43	0.0	-35.96	346.25	8.45	-27.51
O=C([O-])C([NH2+]CC1CCSCC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048702	0	40	0.0	-35.13	334.73	9.98	-25.15
O=C([O-])C([NH2+]CC1CCCCCC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048703	0	45	0.0	-31.58	344.59	10.62	-20.96
CC1(C)CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)=C2O1	REAL300018048704	0	47	0.0	-33.95	390.10	11.12	-22.83
CC1(C)CC2=CC=CC(CNC(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)=C2O1	REAL300018048704	1	46	-1.0	-48.93	391.27	10.09	-38.84
O=C([O-])C(NCC1=NC2=C(CCCC2)S1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048705	0	41	-1.0	-52.48	363.72	8.63	-43.85
O=C([O-])C(NCC1=CC=NC=C1Br)C1=CC=CC(C(F)(F)F)=C1	REAL300018048706	0	34	-1.0	-41.53	327.40	7.60	-33.93
O=C([O-])C([NH2+]CC1=CC=NC=C1Br)C1=CC=CC(C(F)(F)F)=C1	REAL300018048706	1	35	0.0	-32.61	320.62	8.65	-23.96
O=C([O-])C([NH2+]CC1=CC=NC=C1Cl)C1=CC=CC(C(F)(F)F)=C1	REAL300018048707	0	35	0.0	-33.77	321.08	8.65	-25.12
O=C([O-])C(NCC1=CC=NC=C1Cl)C1=CC=CC(C(F)(F)F)=C1	REAL300018048707	1	34	-1.0	-41.70	323.51	7.47	-34.23
CC1=CC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=NN1C	REAL300018048708	0	38	-1.0	-51.80	337.85	7.09	-44.71
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=NN1C	REAL300018048708	1	39	0.0	-35.01	335.51	8.10	-26.91
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048709	0	42	0.0	-30.59	362.81	12.08	-18.51
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=N1	REAL300018048710	0	40	0.0	-35.83	347.08	8.52	-27.31
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=N1	REAL300018048710	1	39	-1.0	-45.94	348.12	7.48	-38.46
O=C([O-])C([NH2+]CC1=CC=CC(N2C=CC=N2)=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048711	0	43	0.0	-40.55	372.51	11.13	-29.42
CC1=CC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=NO1	REAL300018048712	0	34	-1.0	-47.35	312.41	7.06	-40.29
CCN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048713	0	39	0.0	-30.51	328.97	10.01	-20.50
CCN1C=NC=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048713	1	38	-1.0	-50.94	331.75	9.08	-41.86
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)N1C	REAL300018048714	0	39	0.0	-32.20	332.60	8.84	-23.36
CC1=NC=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)N1C	REAL300018048714	1	38	-1.0	-51.34	336.16	7.92	-43.42
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048715	0	41	0.0	-36.87	355.45	10.43	-26.44
O=C([O-])C([NH2+]CC1=CN=C2CCCN12)C1=CC=CC(C(F)(F)F)=C1	REAL300018048716	0	40	0.0	-33.60	339.16	9.51	-24.09
O=C([O-])C(NCC1=CN=C2CCCN12)C1=CC=CC(C(F)(F)F)=C1	REAL300018048716	1	39	-1.0	-52.91	341.25	8.57	-44.34
CS(=O)(=O)N1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300018048717	0	44	0.0	-46.28	367.10	5.74	-40.54
O=C([O-])C([NH2+]CC1=CC=C(F)C=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048718	0	35	0.0	-36.82	314.20	8.15	-28.67
O=C([O-])C(NCC1=CC=C(F)C=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048718	1	34	-1.0	-46.10	314.98	7.10	-39.00
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)SC=N1	REAL300018048719	0	35	0.0	-31.41	315.09	7.64	-23.77
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048720	0	40	0.0	-34.10	350.37	9.33	-24.77
CC(CC1=CN=CC=N1)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048721	0	40	0.0	-34.69	335.22	8.24	-26.45
CC(C)(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=N1	REAL300018048722	0	46	0.0	-35.12	384.45	9.85	-25.27
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=N1	REAL300018048722	1	45	-1.0	-46.12	387.11	8.86	-37.26
CC1=NOC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048723	0	34	-1.0	-43.94	312.41	7.11	-36.83
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=CO1	REAL300018048724	0	36	0.0	-30.31	312.16	8.69	-21.62
CC1=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=CO1	REAL300018048724	1	35	-1.0	-45.47	315.94	7.60	-37.87
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C(Cl)=C1	REAL300018048725	0	39	0.0	-31.84	347.64	11.06	-20.78
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C(Cl)=C1	REAL300018048725	1	38	-1.0	-44.36	349.91	9.93	-34.43
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048726	0	38	0.0	-40.36	353.47	10.94	-29.42
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048726	1	37	-1.0	-39.80	354.44	9.86	-29.94
O=C([O-])C([NH2+]CCC1=CC=CC(Cl)=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048727	0	39	0.0	-39.46	352.36	11.22	-28.24
O=C([O-])C(NCC1=NOC=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048728	0	31	-1.0	-47.71	290.18	6.20	-41.51
O=C([O-])C([NH2+]CC1=CC(Cl)=CC2=CC=CN=C21)C1=CC=CC(C(F)(F)F)=C1	REAL300018048729	0	41	0.0	-32.57	369.59	10.96	-21.61
O=C([O-])C([NH2+]CC1=C(Cl)C=CC2=CC=CN=C21)C1=CC=CC(C(F)(F)F)=C1	REAL300018048730	0	41	0.0	-28.48	363.90	10.73	-17.75
O=C([O-])C(NCC1=C(Cl)C=CC2=CC=CN=C21)C1=CC=CC(C(F)(F)F)=C1	REAL300018048730	1	40	-1.0	-52.88	367.51	9.74	-43.14
CS(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1	REAL300018048731	0	41	0.0	-40.02	364.41	8.47	-31.55
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=CC(C(F)(F)F)=C1	REAL300018048732	0	37	-1.0	-39.62	356.72	9.93	-29.69
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=CC(C(F)(F)F)=C1	REAL300018048732	1	38	0.0	-39.16	351.81	10.98	-28.18
CCC1CC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CCO1	REAL300018048733	0	43	0.0	-33.13	346.11	8.52	-24.61
CC(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CCO1	REAL300018048734	0	46	0.0	-32.87	361.69	8.99	-23.88
O=C([O-])C([NH2+]CC1=CC=C2CCCCC2=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048735	0	46	0.0	-31.19	374.89	12.37	-18.82
O=C([O-])C([NH2+]C1CCC(C2CCCCC2)CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048736	0	55	0.0	-29.88	403.33	13.12	-16.76
CC(C)CC(C)CC(C)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048737	0	50	0.0	-32.62	373.85	11.61	-21.01
CCC1CCC1[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048738	0	39	0.0	-33.24	323.73	9.57	-23.67
CC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1	REAL300018048739	0	45	0.0	-35.23	371.54	11.90	-23.33
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1C(C)(C)C	REAL300018048740	0	52	0.0	-32.75	413.48	11.88	-20.87
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)O1	REAL300018048741	0	39	-1.0	-44.98	350.10	6.83	-38.15
CC(C)(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048742	0	49	0.0	-31.07	393.22	11.04	-20.03
CC(C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1)C1CCCCC1	REAL300018048743	0	48	0.0	-33.06	368.65	11.34	-21.72
NS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1	REAL300018048744	0	41	0.0	-40.67	366.43	4.83	-35.84
CC1=CN=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)O1	REAL300018048745	0	34	-1.0	-45.70	311.18	4.37	-41.33
O=C([O-])C([NH2+]C1CCC2=CC=CC(Cl)=C2C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048746	0	43	0.0	-33.73	364.25	11.84	-21.89
CC1=CNC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=N1	REAL300018048747	0	35	-1.0	-49.70	315.30	6.22	-43.48
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C(C)=C1	REAL300018048748	0	46	0.0	-31.64	380.29	10.77	-20.87
COC1=CC(C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048749	0	43	0.0	-31.92	362.67	9.95	-21.97
COC1=CC(C)=CC=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048749	1	42	-1.0	-47.50	363.79	8.88	-38.62
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048750	0	38	0.0	-29.57	351.13	9.12	-20.45
NC1=C(Cl)C=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048750	1	37	-1.0	-40.39	356.97	7.87	-32.52
O=C([O-])C([NH2+]C1CCC(C2=CC=C(F)C=C2)C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048751	0	46	0.0	-36.44	378.70	12.26	-24.18
CC1=NC(C)=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)O1	REAL300018048752	0	37	-1.0	-43.86	332.13	4.99	-38.87
COCC1=CSC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048753	0	40	0.0	-32.10	359.66	8.77	-23.33
CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)S1	REAL300018048754	0	42	0.0	-29.58	369.23	11.40	-18.18
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)N=C1	REAL300018048755	0	38	0.0	-34.95	329.23	8.72	-26.23
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)N=C1	REAL300018048755	1	37	-1.0	-49.67	330.16	7.65	-42.02
O=C([O-])C([NH2+]CC1=CC=NS1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048756	0	32	0.0	-36.02	296.99	7.70	-28.32
O=C([O-])C(NCC1=CC=NS1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048756	1	31	-1.0	-43.57	298.56	6.64	-36.93
CC(C)N1C=CN=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048757	0	41	-1.0	-46.77	356.05	8.70	-38.07
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=CC=C1[N+](=O)[O-]	REAL300018048758	0	41	0.0	-40.47	346.58	10.88	-29.59
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CC=C1Cl	REAL300018048759	0	40	0.0	-35.43	359.65	9.78	-25.65
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CS1	REAL300018048760	0	36	0.0	-31.38	325.98	9.68	-21.70
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048761	0	39	0.0	-35.13	340.47	10.25	-24.88
O=C([O-])C(NCC1=NN(C2=CC=CC=C2)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048762	0	42	-1.0	-53.56	372.64	9.95	-43.61
O=C([O-])C([NH2+]CC1=NN(C2=CC=CC=C2)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048762	1	43	0.0	-37.21	371.71	11.03	-26.18
O=C([O-])C([NH2+]CC1=CN=C(C(F)(F)F)S1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048763	0	35	0.0	-35.44	340.52	8.37	-27.07
O=C([O-])C(NCC1=CN=C(C(F)(F)F)S1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048763	1	34	-1.0	-39.30	339.69	7.26	-32.04
CC1CSCC1[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048764	0	37	0.0	-34.24	308.94	9.44	-24.80
CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048765	0	42	0.0	-34.85	356.07	9.00	-25.85
CCC1=NN(C)C=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048765	1	41	-1.0	-44.59	359.23	7.96	-36.63
O=C([O-])C(NCC1=NN2CCCCC2=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048766	0	42	-1.0	-52.13	358.70	8.18	-43.95
O=C([O-])C([NH2+]CC1=NN2CCCCC2=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048766	1	43	0.0	-34.73	357.75	9.27	-25.46
CCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048767	0	42	0.0	-31.29	355.70	11.33	-19.96
COC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)S1	REAL300018048768	0	36	0.0	-34.66	331.63	5.54	-29.12
COC1=NC=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)S1	REAL300018048768	1	35	-1.0	-42.71	331.28	4.42	-38.29
O=C([O-])C([NH2+]C1CC2=CC=C(Cl)C=C2C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048769	0	40	0.0	-35.89	353.01	11.53	-24.36
CC1=NC=CN=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048770	0	37	0.0	-29.44	317.99	6.64	-22.80
CC1=NC=CN=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048770	1	36	-1.0	-44.27	320.72	5.63	-38.64
O=C([O-])C([NH2+]C1CCC2(CC2)CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048771	0	43	0.0	-32.96	343.68	10.59	-22.37
O=C([O-])C([NH2+]CC1=CC2=C(C=N1)OCCO2)C1=CC=CC(C(F)(F)F)=C1	REAL300018048772	0	41	0.0	-36.15	353.90	7.31	-28.84
O=C([O-])C(NCC1=CC2=C(C=N1)OCCO2)C1=CC=CC(C(F)(F)F)=C1	REAL300018048772	1	40	-1.0	-49.70	354.67	6.33	-43.37
O=C([O-])C([NH2+]CC1=CN=C2C=CC(Cl)=CN12)C1=CC=CC(C(F)(F)F)=C1	REAL300018048773	0	39	0.0	-33.71	357.68	10.87	-22.84
O=C([O-])C([NH2+]C1C[C@@H]2CC[C@@H](C2)C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048774	0	43	0.0	-30.69	329.99	10.05	-20.64
CC1=CC=CN2C(C[NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)=CN=C12	REAL300018048775	0	42	0.0	-33.59	362.43	10.96	-22.63
CCN1N=CN=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048776	0	37	-1.0	-49.90	328.47	8.11	-41.79
CN1C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CN=C1Cl	REAL300018048777	0	36	0.0	-36.08	329.16	8.77	-27.31
CN1C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CN=C1Cl	REAL300018048777	1	35	-1.0	-40.33	330.11	7.68	-32.65
CN1C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CN=C1Br	REAL300018048778	0	36	0.0	-36.33	334.77	8.83	-27.50
CN1C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CN=C1Br	REAL300018048778	1	35	-1.0	-39.98	334.25	7.75	-32.23
O=C([O-])C(NCC1=CN(C2=CC=C(F)C=C2)N=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048779	0	41	-1.0	-45.90	374.26	8.84	-37.06
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048779	1	42	0.0	-42.58	371.52	9.76	-32.82
O=C([O-])C([NH2+]CC1=CC(C(F)(F)F)=NN1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048780	0	36	0.0	-37.81	335.20	7.27	-30.54
O=C([O-])C(NCC1=CC(C(F)(F)F)=NN1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048780	1	35	-1.0	-39.73	334.69	6.19	-33.54
CC1=CN=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)N1C	REAL300018048781	0	38	-1.0	-45.89	335.24	7.79	-38.10
O=C([O-])C([NH2+]CC1=CC2=C(F)C=CC=C2N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048782	0	40	0.0	-34.06	352.53	9.95	-24.11
O=C([O-])C([NH2+]CC1=CC2=CC=C(F)C=C2N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048783	0	40	0.0	-35.15	350.49	9.89	-25.26
CCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=N1	REAL300018048784	0	42	0.0	-36.49	363.50	7.55	-28.94
CCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=N1	REAL300018048784	1	41	-1.0	-53.64	364.55	6.49	-47.15
CC1=C(Cl)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048785	0	39	0.0	-32.03	338.00	10.83	-21.20
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2S1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048786	0	38	0.0	-36.71	345.27	9.67	-27.04
CC1=CC=CC2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)N21	REAL300018048787	0	42	0.0	-34.27	351.12	10.79	-23.48
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048788	0	48	0.0	-33.79	396.75	10.61	-23.18
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048789	0	48	0.0	-32.17	384.40	11.86	-20.31
C=CCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048790	0	45	0.0	-32.19	362.90	11.08	-21.11
CC1=CC(Cl)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048791	0	39	0.0	-31.67	352.59	11.13	-20.54
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1	REAL300018048792	0	43	0.0	-33.43	367.26	9.61	-23.82
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048793	0	48	0.0	-28.21	371.48	8.87	-19.34
O=C([O-])C([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048794	0	41	0.0	-42.70	361.55	10.37	-32.33
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CC2=CC=CN=C12	REAL300018048795	0	44	0.0	-37.12	374.39	11.13	-25.99
CC(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C1	REAL300018048796	0	48	0.0	-29.01	361.37	11.21	-17.80
CC1=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)SN=N1	REAL300018048797	0	33	-1.0	-40.45	312.92	5.97	-34.48
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1C	REAL300018048798	0	49	0.0	-32.58	405.73	11.67	-20.91
COC1=C(C)C=NC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1C	REAL300018048799	0	45	0.0	-28.26	376.68	8.76	-19.50
COC1=C(C)C=NC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1C	REAL300018048799	1	44	-1.0	-48.37	375.21	7.62	-40.75
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048800	0	46	0.0	-33.65	386.63	11.54	-22.11
COC1=CC2=CC=CC=C2C=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048800	1	45	-1.0	-49.46	387.88	10.43	-39.03
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C1	REAL300018048801	0	45	0.0	-29.49	345.07	10.79	-18.70
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)S1	REAL300018048802	0	39	0.0	-41.55	365.28	6.56	-34.99
CS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)S1	REAL300018048802	1	38	-1.0	-52.21	368.04	5.61	-46.60
NC1=C(F)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048803	0	38	0.0	-30.93	328.77	8.03	-22.90
NC1=C(F)C=CC=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048803	1	37	-1.0	-44.43	332.21	6.91	-37.52
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048804	0	39	0.0	-33.96	346.37	10.81	-23.15
O=C([O-])C([NH2+]CC1=CC2=CC(Cl)=CN=C2O1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048805	0	38	0.0	-32.88	352.24	7.88	-25.00
O=C([O-])C(NCC1=CC2=CC(Cl)=CN=C2O1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048805	1	37	-1.0	-44.76	354.90	6.88	-37.88
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCC2)C1=CC=CC(C(F)(F)F)=C1	REAL300018048806	0	43	0.0	-30.35	356.42	11.70	-18.65
O=C([O-])C(NCC1=NC(Cl)=CS1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048807	0	31	-1.0	-50.63	316.94	6.44	-44.19
COC1=NSC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048808	0	36	0.0	-35.18	331.43	5.84	-29.34
COC1=NSC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048808	1	35	-1.0	-41.22	330.94	4.78	-36.44
O=C([O-])C([NH2+]CC1=NC=CC2=CC=CC=C21)C1=CC=CC(C(F)(F)F)=C1	REAL300018048809	0	41	0.0	-28.16	347.61	10.13	-18.03
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=NN1C	REAL300018048810	0	39	0.0	-32.27	331.49	8.13	-24.14
CC1=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=NN1C	REAL300018048810	1	38	-1.0	-47.05	335.45	7.11	-39.94
CCN(CC)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1F	REAL300018048811	0	50	0.0	-36.44	413.29	11.07	-25.37
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048812	0	47	0.0	-36.78	390.10	12.37	-24.41
O=C([O-])C([NH2+]C1CC2CCC(C2)C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048813	0	43	0.0	-33.85	329.20	10.03	-23.82
CC1CC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC(C2=CC=CC=C2)C1	REAL300018048814	0	52	0.0	-29.34	388.73	13.28	-16.06
O=C([O-])C(NCC1=CN=C(C2CC2)O1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048815	0	38	-1.0	-46.95	344.20	6.22	-40.73
CC(C)(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C1	REAL300018048816	0	45	0.0	-33.01	354.99	10.42	-22.59
O=C([O-])C(NCC1=NC2=CC=C(F)C=C2S1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048817	0	37	-1.0	-49.37	353.03	8.45	-40.92
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CC2=CC=CC=C21	REAL300018048818	0	46	0.0	-34.58	387.62	11.54	-23.04
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048819	0	42	0.0	-33.99	359.11	8.31	-25.68
CCOC1=CN=CC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048819	1	41	-1.0	-48.50	361.48	7.28	-41.22
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048820	0	43	0.0	-33.89	372.22	10.25	-23.64
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1	REAL300018048821	0	46	0.0	-36.72	378.29	10.48	-26.24
CN1N=C(C2CC2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048822	0	43	0.0	-35.01	366.47	9.59	-25.42
CN1N=C(C2CC2)C=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048822	1	42	-1.0	-42.50	366.08	8.48	-34.02
O=C([O-])C(NC1CC[N@@H+]2CCCC2C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048823	0	45	0.0	-43.97	343.57	9.32	-34.65
O=C([O-])C(NC1CC[N@H+]2CCCC2C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048823	1	45	0.0	-48.25	351.58	9.65	-38.60
O=C([O-])C([NH2+]C1CC[N@@H+]2CCCC2C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048823	1	46	1.0	-75.59	354.92	10.27	-65.32
O=C([O-])C([NH2+]C1CC[N@H+]2CCCC2C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048823	1	46	1.0	-78.53	348.22	10.38	-68.15
O=C([O-])C([NH2+]C1CCC2(CCCCC2)CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048824	0	52	0.0	-33.33	380.82	11.77	-21.56
CC([NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1)C(C)C1=CC=CC=C1	REAL300018048825	0	45	0.0	-33.36	359.17	11.44	-21.92
O=C([O-])C([NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)C1=CC=CC(C(F)(F)F)=C1	REAL300018048826	0	44	0.0	-36.29	367.39	10.98	-25.31
COC1=CC=CC2=C(C[NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)C=CC=C12	REAL300018048827	0	46	0.0	-31.95	383.47	11.42	-20.53
O=C([O-])C([NH2+]CC1=CC=NN1CC1CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048828	0	43	0.0	-33.58	367.72	9.94	-23.64
O=C([O-])C(NCC1=CC=NN1CC1CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048828	1	42	-1.0	-46.24	369.61	8.98	-37.26
CC(CCC1=CC=CN=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048829	0	44	0.0	-35.15	364.49	10.22	-24.93
CC(C)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048830	0	45	0.0	-31.78	374.36	11.85	-19.93
CN1N=CN=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048831	0	34	-1.0	-49.83	309.13	7.15	-42.68
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)O1	REAL300018048832	0	37	-1.0	-51.72	351.31	2.01	-49.71
O=C([O-])C([NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048833	0	47	0.0	-36.83	391.72	12.93	-23.90
O=C([O-])C([NH2+]C1CCC2(CCOCC2)CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048834	0	50	0.0	-35.08	372.35	9.41	-25.67
COC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1C	REAL300018048835	0	42	0.0	-33.17	352.62	8.09	-25.08
COC1=CN=CC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1C	REAL300018048835	1	41	-1.0	-43.28	352.60	6.91	-36.37
CCC1=CNC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=N1	REAL300018048836	0	38	-1.0	-46.51	338.26	7.00	-39.51
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1Cl)C1=CC=CC(C(F)(F)F)=C1	REAL300018048837	0	39	0.0	-39.50	353.87	11.13	-28.37
O=C([O-])C(NCC1=CC2=CN=CC=C2O1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048838	0	37	-1.0	-49.81	336.46	7.70	-42.11
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)F)S1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048839	0	36	0.0	-32.44	345.01	10.24	-22.20
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)NC2=CC=C1	REAL300018048840	0	43	0.0	-33.38	365.66	10.49	-22.89
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300018048841	0	46	0.0	-30.49	365.14	9.40	-21.09
O=C([O-])C([NH2+]CC1=CSC(C(F)(F)F)=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048842	0	36	0.0	-33.20	343.42	10.04	-23.16
O=C([O-])C(NCC1=CSC(C(F)(F)F)=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048842	1	35	-1.0	-42.35	344.38	8.96	-33.39
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C(C)=C1	REAL300018048843	0	49	0.0	-31.34	397.09	11.45	-19.89
CC1=C(C)NC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=N1	REAL300018048844	0	38	-1.0	-47.04	336.29	6.74	-40.30
CC1=CCC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300018048845	0	40	0.0	-33.34	325.20	9.87	-23.47
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1OC1CC1	REAL300018048846	0	48	0.0	-36.11	403.91	10.80	-25.31
O=C([O-])C([NH2+]C1CCC2(CCCC2)CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048847	0	49	0.0	-33.48	371.16	11.48	-22.00
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048848	0	38	0.0	-35.79	342.55	9.01	-26.78
O=C([O-])C(NCC1=CC=C(C(F)F)N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048848	1	37	-1.0	-41.50	343.34	7.96	-33.54
O=C([O-])C([NH2+]C1CCC2=CC=CC=C2CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048849	0	46	0.0	-32.40	363.81	11.87	-20.53
O=C([O-])C(NCC1=NC=C(Br)S1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048850	0	31	-1.0	-47.22	321.41	6.81	-40.41
CCC1(C)CCC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300018048851	0	48	0.0	-32.99	360.31	10.65	-22.34
O=C([O-])C([NH2+]C1CCCC2=CC=CC=C2C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048852	0	46	0.0	-37.51	365.53	11.93	-25.58
CN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C(C(F)F)=N1	REAL300018048853	0	39	0.0	-37.73	346.25	8.62	-29.11
CN1C=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C(C(F)F)=N1	REAL300018048853	1	38	-1.0	-46.60	350.00	7.45	-39.15
CC([NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1)C1CCCCCC1	REAL300018048854	0	48	0.0	-30.77	354.41	10.99	-19.78
CCC1(CC)CCC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300018048855	0	51	0.0	-32.90	375.02	11.14	-21.76
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCOC2)C1=CC=CC(C(F)(F)F)=C1	REAL300018048856	0	44	0.0	-31.58	361.25	9.92	-21.66
O=C([O-])C([NH2+]CC1CC1C1=CC=C(F)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048857	0	43	0.0	-37.13	369.73	12.11	-25.02
CC(CC1=COC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048858	0	45	0.0	-31.82	370.90	11.52	-20.30
NS(=O)(=O)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048859	0	41	0.0	-43.03	368.32	4.89	-38.14
NS(=O)(=O)C1=CC=CC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048859	1	40	-1.0	-56.91	369.37	3.83	-53.08
CCCN1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048860	0	42	0.0	-32.13	353.33	9.20	-22.93
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048860	1	41	-1.0	-41.02	353.18	8.16	-32.86
CC1=CC=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)NC2=C1	REAL300018048861	0	43	0.0	-34.15	367.70	10.56	-23.59
O=C([O-])C([NH2+]CC1=C2CCCN2N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048862	0	40	0.0	-33.81	340.60	8.54	-25.27
O=C([O-])C(NCC1=C2CCCN2N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048862	1	39	-1.0	-48.87	340.23	7.43	-41.44
O=C([O-])C(NCC1=NN2CCCC2=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048863	0	39	-1.0	-57.62	341.69	7.41	-50.21
O=C([O-])C([NH2+]CC1=NN2CCCC2=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048863	1	40	0.0	-36.09	341.00	8.47	-27.62
O=C([O-])C(NCC1=NC=C(C(F)(F)F)S1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048864	0	34	-1.0	-46.55	340.82	7.19	-39.36
O=C([O-])C([NH2+]C1CCCCC(C2=CC=CC=C2)C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048865	0	52	0.0	-35.75	401.60	13.21	-22.54
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C1	REAL300018048866	0	45	0.0	-32.27	354.65	10.62	-21.65
O=C([O-])C(NCC1=CC2=CC=CN=C2O1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048867	0	37	-1.0	-56.56	337.81	6.36	-50.20
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CC=C1N1C=NC=N1	REAL300018048868	0	45	0.0	-40.93	381.73	13.35	-27.58
CC1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300018048869	0	45	0.0	-33.20	344.02	10.31	-22.89
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300018048870	0	48	0.0	-33.86	361.94	10.92	-22.94
CC1(C)CCCC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300018048871	0	48	0.0	-33.01	352.78	10.48	-22.53
CC(C)(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300018048872	0	54	0.0	-34.48	393.40	11.74	-22.74
CC1CC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CCN1C	REAL300018048873	0	44	0.0	-30.90	345.70	7.34	-23.56
CC1CC(NC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC[N@@H+]1C	REAL300018048873	1	44	0.0	-54.73	342.45	8.32	-46.41
CC1CC(NC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC[N@H+]1C	REAL300018048873	1	44	0.0	-54.44	347.76	9.22	-45.22
CC1CC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC[N@@H+]1C	REAL300018048873	1	45	1.0	-78.76	341.00	9.74	-69.02
CC1CC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC[N@H+]1C	REAL300018048873	1	45	1.0	-77.64	340.94	9.31	-68.33
O=C([O-])C(NCC1=CC2=CC(F)=CC=C2O1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048874	0	38	-1.0	-45.15	349.25	9.52	-35.63
CC([NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1)C1CCCO1	REAL300018048875	0	40	0.0	-27.88	322.27	7.66	-20.22
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)F)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048876	0	43	0.0	-38.95	377.17	10.45	-28.50
COCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048877	0	43	0.0	-34.14	367.89	9.62	-24.52
CN(C)CC1=NC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CS1	REAL300018048878	0	42	-1.0	-52.44	377.84	5.64	-46.80
CC1=CC=C(CC[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1	REAL300018048879	0	42	0.0	-36.84	357.03	11.39	-25.45
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1OC	REAL300018048880	0	47	0.0	-33.48	384.27	9.64	-23.84
O=C([O-])C([NH2+]CC1=CC=CC=C1C1CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048881	0	43	0.0	-29.93	351.64	11.76	-18.17
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1F)C1=CC=CC(C(F)(F)F)=C1	REAL300018048882	0	39	0.0	-41.39	345.57	10.75	-30.64
CC1=CC(CC[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CC(C)=C1	REAL300018048883	0	45	0.0	-36.79	378.45	12.03	-24.76
CC(CCC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048884	0	42	0.0	-34.52	356.86	10.91	-23.61
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=N2)=NN1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048885	0	42	0.0	-35.50	370.32	8.17	-27.33
O=C([O-])C(NCC1=CC(C2=CC=CC=N2)=NN1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048885	1	41	-1.0	-47.67	370.14	7.11	-40.56
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048886	0	42	0.0	-35.78	346.94	8.86	-26.92
CN1N=CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)=CN=C21	REAL300018048887	0	41	0.0	-38.51	358.78	9.09	-29.42
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048888	0	45	0.0	-37.97	378.52	12.08	-25.89
COCC(CC1CCOCC1)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048889	0	50	0.0	-30.45	385.12	8.99	-21.46
CN1C=C(CCC[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=N1	REAL300018048890	0	42	0.0	-39.25	358.62	9.24	-30.01
CC1CCC2=C(C1)SC(CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1)=N2	REAL300018048891	0	44	-1.0	-44.54	383.09	9.18	-35.36
CCC1=CN=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)S1	REAL300018048892	0	37	-1.0	-50.99	343.36	7.60	-43.39
O=C([O-])C([NH2+]CC1=CC=C(F)N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048893	0	35	0.0	-36.18	314.39	8.09	-28.09
O=C([O-])C(NCC1=CC=C(F)N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048893	1	34	-1.0	-47.09	316.78	7.07	-40.02
O=C([O-])C([NH2+]C1CCC2COCCC2C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048894	0	47	0.0	-31.66	359.18	9.45	-22.21
CC1(C)CC2(CC([NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)C2)CO1	REAL300018048895	0	47	0.0	-35.09	373.47	9.29	-25.80
CC1CC2(CC([NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)C2)CO1	REAL300018048896	0	44	0.0	-36.64	356.22	8.74	-27.90
O=C([O-])C([NH2+]C1CCOC2=CC=CC=C2C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048897	0	44	0.0	-35.37	358.44	10.19	-25.18
O=C([O-])C([NH2+]C1CCCC2=C(C=CS2)C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048898	0	43	0.0	-37.50	356.90	11.09	-26.41
CN1C=NC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)=C21	REAL300018048899	0	42	0.0	-34.29	351.21	11.16	-23.13
COC1=CC=C(C)C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048900	0	43	0.0	-30.10	355.11	9.74	-20.36
O=C([O-])C(NCC1=NOC(C2CCC2)=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048901	0	41	-1.0	-48.55	358.90	9.07	-39.48
CC1(C2=CC(CNC(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)=NO2)CC1	REAL300018048902	0	41	-1.0	-44.14	361.51	9.03	-35.11
CCC1=CC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048903	0	42	0.0	-29.29	343.06	11.09	-18.20
CC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048904	0	39	0.0	-32.02	340.95	10.66	-21.36
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C(C)=C1C	REAL300018048905	0	45	0.0	-30.48	363.67	11.65	-18.83
O=C([O-])C([NH2+]CC1=CN=C2CCCCCN12)C1=CC=CC(C(F)(F)F)=C1	REAL300018048906	0	46	0.0	-31.60	370.20	10.34	-21.26
O=C([O-])C(NCC1=CN=C2CCCCCN12)C1=CC=CC(C(F)(F)F)=C1	REAL300018048906	1	45	-1.0	-43.77	368.76	9.20	-34.57
COC1=CC=C2SC(C[NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)=CC2=C1	REAL300018048907	0	43	0.0	-34.72	380.09	10.75	-23.97
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NO1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048908	0	41	-1.0	-45.36	370.45	10.08	-35.28
CCN1CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)=CC=C21	REAL300018048909	0	48	0.0	-32.65	392.43	10.55	-22.10
CC1(C)CC2(CO1)CCC([NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1)CC2	REAL300018048910	0	53	0.0	-34.22	401.21	10.21	-24.01
CSC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1Cl	REAL300018048911	0	40	0.0	-33.35	368.02	11.37	-21.98
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CC=C1C1CC1	REAL300018048912	0	46	0.0	-31.63	379.82	12.52	-19.11
COC1=CC=CC2=C1CCCC([NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1)C2	REAL300018048913	0	50	0.0	-38.81	392.77	11.31	-27.50
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CC=N1	REAL300018048914	0	42	0.0	-36.70	361.74	7.54	-29.16
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1C1CC1	REAL300018048915	0	46	0.0	-31.97	381.15	12.55	-19.42
O=C([O-])C([NH2+]C1CC(C2CCC2)C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048916	0	43	0.0	-33.26	349.69	10.86	-22.40
O=C([O-])C(NCC1=CN=C(C2CCOCC2)O1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048917	0	45	-1.0	-47.10	387.45	5.34	-41.76
O=C([O-])C(NCC1=NOC(C2CC2)=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048918	0	38	-1.0	-44.38	342.65	8.58	-35.80
CC1OC2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)C=C2C1C	REAL300018048919	0	47	0.0	-34.04	386.54	11.03	-23.01
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1OC(F)F	REAL300018048920	0	43	0.0	-36.35	373.45	10.26	-26.09
CC(C)C1=CC=C(O)C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048921	0	46	0.0	-32.24	382.03	9.24	-23.00
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)NN=C1C(F)(F)F	REAL300018048922	0	39	0.0	-35.67	349.65	7.82	-27.85
CC1=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)NN=C1C(F)(F)F	REAL300018048922	1	38	-1.0	-38.98	353.30	6.78	-32.20
O=C([O-])C([NH2+]C1CCC2(CCC2)CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048923	0	46	0.0	-32.77	354.84	10.88	-21.89
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1O	REAL300018048924	0	40	0.0	-34.17	343.89	7.80	-26.37
O=C([O-])C(NCC1=NC(C2CC2)=CS1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048925	0	38	-1.0	-52.03	351.12	8.13	-43.90
O=C([O-])C(NCC1=CN(CC2CC2)N=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048926	0	41	-1.0	-47.84	364.73	7.78	-40.06
O=C([O-])C([NH2+]CC1=CN(CC2CC2)N=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048926	1	42	0.0	-32.48	363.68	8.83	-23.65
O=C([O-])C([NH2+]CC1=CC=C2CCOC2=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048927	0	41	0.0	-36.05	350.31	9.80	-26.25
O=C([O-])C(NCC1=NC2=C(CCCC2)N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048928	0	42	-1.0	-46.84	357.91	8.01	-38.83
O=C([O-])C([NH2+]CC1=CC=C2COCCC2=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048929	0	44	0.0	-33.68	367.85	10.02	-23.66
O=C([O-])C([NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048930	0	44	0.0	-37.22	377.10	9.75	-27.47
O=C([O-])C([NH2+]C1CC(COCC2=CC=CC=C2)C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048931	0	50	0.0	-37.37	416.19	11.86	-25.51
CSC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048932	0	40	0.0	-31.52	354.36	10.95	-20.57
O=C([O-])C([NH2+]C1CCC2=CC(Cl)=CC=C2C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048933	0	43	0.0	-36.72	367.07	11.95	-24.77
CC1(C)C2CC([NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)CC21	REAL300018048934	0	43	0.0	-29.84	337.49	10.38	-19.46
CCN1C=CC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=N1	REAL300018048935	0	38	-1.0	-51.74	338.00	7.44	-44.30
CCN1C=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=N1	REAL300018048935	1	39	0.0	-30.65	337.23	8.47	-22.18
O=C([O-])C([NH2+]CC1=CC=C(CC2CC2)S1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048936	0	43	0.0	-32.44	379.34	12.18	-20.26
O=C([O-])C([NH2+]CC1=CC=C(OC2CC2)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048937	0	44	0.0	-33.37	373.34	10.87	-22.50
O=C([O-])C([NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048938	0	50	0.0	-31.86	407.77	13.93	-17.93
C[NH+](C)CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1	REAL300018048939	0	51	1.0	-69.18	413.04	12.62	-56.56
CC1=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)OC2=CC=C(F)C=C12	REAL300018048940	0	41	-1.0	-44.82	368.32	10.08	-34.74
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048941	0	42	0.0	-30.43	366.81	11.99	-18.44
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048942	0	46	0.0	-34.56	392.87	11.02	-23.54
CN1N=C(C2=CC=CC=C2)C=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048942	1	45	-1.0	-43.21	393.70	9.99	-33.22
CCCN1C=CC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=N1	REAL300018048943	0	41	-1.0	-51.57	359.50	8.20	-43.37
CCCN1C=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=N1	REAL300018048943	1	42	0.0	-35.52	360.05	9.26	-26.26
CC(C)N1C=CC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=N1	REAL300018048944	0	41	-1.0	-51.30	356.68	7.95	-43.35
CC(C)N1C=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=N1	REAL300018048944	1	42	0.0	-30.14	357.24	9.03	-21.11
CC(C)(C)C1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048945	0	47	0.0	-34.08	384.22	10.40	-23.68
O=C([O-])C(NCC1=NN(CC(F)(F)F)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048946	0	38	-1.0	-54.38	356.03	7.90	-46.48
O=C([O-])C([NH2+]CC1=NN(CC(F)(F)F)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048946	1	39	0.0	-34.59	356.43	9.00	-25.59
CN1C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=NC2=C1CCCC2	REAL300018048947	0	45	-1.0	-56.79	377.91	9.56	-47.23
CC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=N1	REAL300018048948	0	38	0.0	-35.52	331.04	8.75	-26.77
CC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=N1	REAL300018048948	1	37	-1.0	-49.87	329.25	7.61	-42.26
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2C=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048949	0	41	0.0	-35.41	355.63	10.39	-25.02
O=C([O-])C(NCC1=CC2=CC=CC=C2C=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048949	1	40	-1.0	-48.88	355.23	9.28	-39.60
COC1=NC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CC=C1C	REAL300018048950	0	42	0.0	-36.44	361.78	7.35	-29.09
COC1=NC(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=CC=C1C	REAL300018048950	1	41	-1.0	-53.56	362.84	6.28	-47.28
O=C([O-])C([NH2+]CC1=CC=CC(C(F)F)=C1F)C1=CC=CC(C(F)(F)F)=C1	REAL300018048951	0	39	0.0	-32.03	352.71	10.86	-21.17
O=C([O-])C(NCC1=CC=CC(C(F)F)=C1F)C1=CC=CC(C(F)(F)F)=C1	REAL300018048951	1	38	-1.0	-56.17	352.21	9.79	-46.38
O=C([O-])C([NH2+]CC1=CC=CC2=C1COCC2)C1=CC=CC(C(F)(F)F)=C1	REAL300018048952	0	44	0.0	-31.96	361.20	9.96	-22.00
CCOC1=CC=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048953	0	43	0.0	-31.49	379.55	10.70	-20.79
CCOC1=CC=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048953	1	42	-1.0	-50.17	382.21	9.65	-40.52
O=C([O-])C(NCC1=CC2=C(CCCC2)O1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048954	0	42	-1.0	-47.98	359.24	9.75	-38.23
CCC(C)N1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048955	0	45	0.0	-31.66	374.93	9.70	-21.96
CCC(C)N1N=CC=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048955	1	44	-1.0	-41.63	375.27	8.65	-32.98
O=C([O-])C([NH2+]CC1=CN(C2CCCCC2)N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048956	0	49	0.0	-35.25	397.80	10.98	-24.27
O=C([O-])C(NCC1=CN(C2CCCCC2)N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048956	1	48	-1.0	-49.75	400.16	9.96	-39.79
O=C([O-])C([NH2+]C1CC2CCCCC2C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048957	0	46	0.0	-32.51	358.17	11.16	-21.35
COC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=CC=C1C(C)(C)C	REAL300018048958	0	52	0.0	-27.50	406.48	11.64	-15.86
COC1=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=CC=C1C(C)(C)C	REAL300018048958	1	51	-1.0	-49.45	409.03	10.61	-38.84
CN1C=C(Br)N=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048959	0	35	-1.0	-54.21	336.53	7.74	-46.47
CN1C=C(Br)N=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048959	1	36	0.0	-30.22	335.83	8.82	-21.40
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=N1	REAL300018048960	0	42	0.0	-32.74	353.58	7.19	-25.55
O=C([O-])C(NCC1=NC2=CC=CC=C2S1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048961	0	37	-1.0	-53.87	346.85	8.33	-45.54
COC1=CC=CC(C2CC([NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)C2)=C1	REAL300018048962	0	47	0.0	-35.46	386.77	11.01	-24.45
CC1=NOC(C2CC([NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)C2)=N1	REAL300018048963	0	41	0.0	-37.48	353.44	7.40	-30.08
O=C([O-])C([NH2+]C1CC(C2CCOCC2)C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048964	0	47	0.0	-36.16	374.44	9.61	-26.55
CCCN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048965	0	42	0.0	-30.30	350.47	10.76	-19.54
CCCN1C=NC=C1CNC(C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300018048965	1	41	-1.0	-43.00	351.12	9.70	-33.30
O=C([O-])C([NH2+]CC=CC1=CC=C2OCOC2=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048966	0	43	0.0	-40.80	371.23	9.88	-30.92
O=C([O-])C([NH2+]CC1=CC=C(CC2CCC2)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048967	0	49	0.0	-31.78	405.23	13.45	-18.33
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C(C)=C1	REAL300018048968	0	49	0.0	-38.31	393.06	10.92	-27.39
CCC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=NN1CC	REAL300018048969	0	45	0.0	-30.57	372.13	9.84	-20.73
CCC1=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=NN1CC	REAL300018048969	1	44	-1.0	-46.66	377.64	8.79	-37.87
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C(C(F)(F)F)=CO1	REAL300018048970	0	39	0.0	-27.38	351.52	9.68	-17.70
CC1=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C(C(F)(F)F)=CO1	REAL300018048970	1	38	-1.0	-48.59	353.66	8.62	-39.97
CC(F)(F)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048971	0	42	0.0	-34.89	366.03	11.42	-23.47
O=C([O-])C([NH2+]CC1=CC=C(C2=CSC=C2)N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048972	0	42	0.0	-34.65	377.05	10.71	-23.94
COC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C(C)=C1	REAL300018048973	0	52	0.0	-35.73	414.48	11.78	-23.95
O=C([O-])C([NH2+]C1CC2CCCCCC2C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048974	0	49	0.0	-32.25	366.18	11.50	-20.75
CC1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)CC2=CC=CC=C21	REAL300018048975	0	49	0.0	-37.01	381.01	12.35	-24.66
O=C([O-])C([NH2+]CC1=CC=C(C2=CSC=C2)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048976	0	43	0.0	-33.09	377.76	12.30	-20.79
O=C([O-])C([NH2+]CC1=CC=CC2=CC(Cl)=CC=C21)C1=CC=CC(C(F)(F)F)=C1	REAL300018048977	0	42	0.0	-33.14	368.37	12.49	-20.65
O=C([O-])C([NH2+]CC1=CC=C2CCOCC2=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048978	0	44	0.0	-33.22	365.90	9.96	-23.26
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)SC2=CC(F)=CC=C12	REAL300018048979	0	42	0.0	-34.53	372.74	12.00	-22.53
O=C([O-])C([NH2+]CC1=CC(C2=CC=NC=C2)=NN1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048980	0	42	0.0	-37.83	368.74	8.10	-29.73
O=C([O-])C(NCC1=CC(C2=CC=NC=C2)=NN1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048980	1	41	-1.0	-43.01	368.40	6.98	-36.03
O=C([O-])C([NH2+]CC=CC1=CC=NC=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048981	0	39	0.0	-38.21	338.88	9.44	-28.77
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)N=C1	REAL300018048982	0	41	0.0	-28.62	350.72	9.48	-19.14
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)N=C1	REAL300018048982	1	40	-1.0	-52.99	351.75	8.48	-44.51
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1OCCO	REAL300018048983	0	48	0.0	-37.80	404.77	6.94	-30.86
O=C([O-])C([NH2+]CC1=CC2=CN=CC=C2C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048984	0	41	0.0	-36.58	355.15	10.41	-26.17
CC1=CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC(C(F)(F)F)=C3)=C2O1	REAL300018048985	0	42	0.0	-35.71	363.68	11.11	-24.60
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)F)C=C1F)C1=CC=CC(C(F)(F)F)=C1	REAL300018048986	0	39	0.0	-37.31	357.42	10.96	-26.35
O=C([O-])C(NCC1=CC=C(C(F)(F)F)C=C1F)C1=CC=CC(C(F)(F)F)=C1	REAL300018048986	1	38	-1.0	-40.75	358.25	9.91	-30.84
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)C=C1F	REAL300018048987	0	46	0.0	-34.84	389.64	10.86	-23.98
CC1=NN(C2CCCC2)C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048988	0	49	0.0	-31.68	401.77	11.01	-20.67
CC1=NN(C2CCCC2)C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=C1	REAL300018048988	1	48	-1.0	-46.89	403.05	10.01	-36.88
O=C([O-])C([NH2+]CC1=CC=NN1CC(F)F)C1=CC=CC(C(F)(F)F)=C1	REAL300018048989	0	39	0.0	-37.73	349.31	8.64	-29.09
O=C([O-])C(NCC1=CC=NN1CC(F)F)C1=CC=CC(C(F)(F)F)=C1	REAL300018048989	1	38	-1.0	-41.04	345.00	7.65	-33.39
O=C([O-])C([NH2+]CC1=CC2=C[NH+]=CC=C2N1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048990	0	40	1.0	-69.94	344.50	8.62	-61.32
O=C([O-])C([NH2+]CC1=CN(C2=CC=CC(F)=C2)N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048991	0	43	0.0	-36.58	379.71	11.24	-25.34
O=C([O-])C(NCC1=CN(C2=CC=CC(F)=C2)N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048991	1	42	-1.0	-48.43	380.52	10.24	-38.19
O=C([O-])C(NCC1=NN(C2CCC2)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048992	0	42	-1.0	-51.42	362.18	8.56	-42.86
O=C([O-])C([NH2+]CC1=NN(C2CCC2)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048992	1	43	0.0	-34.98	362.36	9.61	-25.37
O=C([O-])C(NCC1=NN(CC(F)F)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048993	0	38	-1.0	-54.36	349.85	7.76	-46.60
O=C([O-])C([NH2+]CC1=NN(CC(F)F)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048993	1	39	0.0	-37.30	351.54	8.79	-28.51
O=C([O-])C(NCC1=NN(C2CC2(F)F)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048994	0	39	-1.0	-55.89	359.66	8.27	-47.62
O=C([O-])C([NH2+]CC1=NN(C2CC2(F)F)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048994	1	40	0.0	-33.30	360.07	9.37	-23.93
CC1=CN(C)C(CNC(C(=O)[O-])C2=CC=CC(C(F)(F)F)=C2)=N1	REAL300018048995	0	38	-1.0	-55.58	336.75	7.85	-47.73
O=C([O-])C([NH2+]C1CC2CCCC(C2)C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048996	0	46	0.0	-33.87	347.29	10.71	-23.16
O=C([O-])C(NCC1=NN(C2CCCC2)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048997	0	45	-1.0	-50.09	381.27	9.26	-40.83
O=C([O-])C([NH2+]CC1=NN(C2CCCC2)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048997	1	46	0.0	-29.29	378.59	10.26	-19.03
O=C([O-])C([NH2+]CC1=C2OC=CC2=C(F)C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048998	0	39	0.0	-31.84	348.24	10.35	-21.49
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC(Cl)=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300018048999	0	39	0.0	-33.67	356.88	10.74	-22.93
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CCC(NC1=CC(I)=CC(C(=O)[O-])=C1)C1CCCC1	REAL300018050810	0	38	-1.0	-47.27	315.25	9.39	-37.88
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CC(CC1=CN=CC=N1)NC1=CC(I)=CC(C(=O)[O-])=C1	REAL300018050821	0	33	-1.0	-52.23	308.53	7.18	-45.05
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CCC1CC(NC2=CC(I)=CC(C(=O)[O-])=C2)CCO1	REAL300018050825	0	36	-1.0	-46.48	315.22	7.51	-38.97
CC(C)C1CC(NC2=CC(I)=CC(C(=O)[O-])=C2)CCO1	REAL300018050826	0	39	-1.0	-46.55	327.16	8.37	-38.18
CC(C)CC(C)CC(C)NC1=CC(I)=CC(C(=O)[O-])=C1	REAL300018050827	0	43	-1.0	-46.88	357.07	10.58	-36.30
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CC(CNC1=CC(I)=CC(C(=O)[O-])=C1)C1CCCCC1	REAL300018050831	0	41	-1.0	-45.88	338.23	10.22	-35.66
CCC(CC)(CC)CNC1=CC(I)=CC(C(=O)[O-])=C1	REAL300018050832	0	40	-1.0	-46.25	321.44	9.33	-36.92
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CC(C)N1C=CN=C1CNC1=CC(I)=CC(C(=O)[O-])=C1	REAL300018050839	0	35	-1.0	-49.95	322.15	8.51	-41.44
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COC1=CC=CC(C)=C1CNC1=CC(I)=CC(C(=O)[O-])=C1	REAL300018050841	0	36	-1.0	-48.69	327.09	8.62	-40.07
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CC1CSCC1NC1=CC(I)=CC(C(=O)[O-])=C1	REAL300018050843	0	30	-1.0	-46.90	285.37	8.10	-38.80
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CCC1=CC=CC(CNC2=CC(I)=CC(C(=O)[O-])=C2)=C1	REAL300018050846	0	35	-1.0	-46.81	324.18	10.16	-36.65
COC1=NC=C(CNC2=CC(I)=CC(C(=O)[O-])=C2)S1	REAL300018050847	0	29	-1.0	-48.54	298.80	4.35	-44.19
CC1=NC=CN=C1CNC1=CC(I)=CC(C(=O)[O-])=C1	REAL300018050848	0	30	-1.0	-49.74	288.26	5.52	-44.22
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CCN1N=CN=C1CNC1=CC(I)=CC(C(=O)[O-])=C1	REAL300018050851	0	31	-1.0	-50.10	298.38	7.82	-42.28
CN1C(CNC2=CC(I)=CC(C(=O)[O-])=C2)=CN=C1Cl	REAL300018050852	0	29	-1.0	-49.36	297.63	7.59	-41.77
CC1=CN=C(CNC2=CC(I)=CC(C(=O)[O-])=C2)N1C	REAL300018050853	0	32	-1.0	-50.86	301.61	7.54	-43.32
CCOC1=CC=CC(CNC2=CC(I)=CC(C(=O)[O-])=C2)=N1	REAL300018050854	0	35	-1.0	-49.73	330.32	6.31	-43.42
CCC(NC1=CC(I)=CC(C(=O)[O-])=C1)C1CC1(C)C	REAL300018050855	0	38	-1.0	-47.01	320.24	9.95	-37.06
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CC(C)C1CCCC(NC2=CC(I)=CC(C(=O)[O-])=C2)C1	REAL300018050860	0	41	-1.0	-46.05	337.97	10.03	-36.02
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CCC(NC1=CC(I)=CC(C(=O)[O-])=C1)C1CCC1	REAL300018050869	0	35	-1.0	-46.92	303.64	9.07	-37.85
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CC(C)(C)C1CC(NC2=CC(I)=CC(C(=O)[O-])=C2)C1	REAL300018050873	0	38	-1.0	-46.21	321.44	9.37	-36.84
CCOC1=CN=CC(CNC2=CC(I)=CC(C(=O)[O-])=C2)=C1	REAL300018050874	0	35	-1.0	-49.24	327.58	7.13	-42.11
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CC(NC1=CC(I)=CC(C(=O)[O-])=C1)C(C)C1=CC=CC=C1	REAL300018050877	0	38	-1.0	-46.60	335.86	10.70	-35.90
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CC(CCC1=CC=CN=C1)NC1=CC(I)=CC(C(=O)[O-])=C1	REAL300018050879	0	37	-1.0	-50.42	337.39	9.32	-41.10
CC(C)C1=CC=CC(CNC2=CC(I)=CC(C(=O)[O-])=C2)=C1	REAL300018050880	0	38	-1.0	-46.77	341.51	10.65	-36.12
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CCC1=CNC(CNC2=CC(I)=CC(C(=O)[O-])=C2)=N1	REAL300018050883	0	32	-1.0	-51.13	304.08	6.77	-44.36
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CCOC1CCC(NC2=CC(I)=CC(C(=O)[O-])=C2)CC1	REAL300018050885	0	39	-1.0	-49.53	331.96	8.58	-40.95
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CC1=CCC(NC2=CC(I)=CC(C(=O)[O-])=C2)CC1	REAL300018050887	0	33	-1.0	-46.04	295.40	8.90	-37.14
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CCC1(C)CCC(NC2=CC(I)=CC(C(=O)[O-])=C2)CC1	REAL300018050889	0	41	-1.0	-47.09	325.91	9.99	-37.10
CC(NC1=CC(I)=CC(C(=O)[O-])=C1)C1CCCCCC1	REAL300018050890	0	41	-1.0	-46.37	330.53	10.24	-36.13
CC1CC(NC2=CC(I)=CC(C(=O)[O-])=C2)C1	REAL300018050891	0	29	-1.0	-46.36	268.56	7.77	-38.59
CCCN1N=CC=C1CNC1=CC(I)=CC(C(=O)[O-])=C1	REAL300018050892	0	35	-1.0	-48.47	324.43	7.96	-40.51
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CC(C)C1CCC(NC2=CC(I)=CC(C(=O)[O-])=C2)C1	REAL300018050895	0	38	-1.0	-46.13	324.49	9.67	-36.46
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CC1CCCC(NC2=CC(I)=CC(C(=O)[O-])=C2)CC1	REAL300018050897	0	38	-1.0	-46.13	313.19	9.33	-36.80
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CC1(C)CCCC(NC2=CC(I)=CC(C(=O)[O-])=C2)CC1	REAL300018050899	0	41	-1.0	-46.04	330.19	9.69	-36.35
CC1CC(NC2=CC(I)=CC(C(=O)[O-])=C2)CC[N@@H+]1C	REAL300018050900	0	38	0.0	-72.56	317.70	8.67	-63.89
CC1CC(NC2=CC(I)=CC(C(=O)[O-])=C2)CC[N@H+]1C	REAL300018050900	1	38	0.0	-72.53	317.84	8.66	-63.87
CC(NC1=CC(I)=CC(C(=O)[O-])=C1)C1CCCO1	REAL300018050901	0	33	-1.0	-47.63	294.54	7.08	-40.55
COCC1=CC=CC(CNC2=CC(I)=CC(C(=O)[O-])=C2)=C1	REAL300018050902	0	36	-1.0	-48.06	336.36	8.45	-39.61
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CC(C)CC1CCCC1NC1=CC(I)=CC(C(=O)[O-])=C1	REAL300018050921	0	41	-1.0	-46.41	343.85	10.39	-36.02
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CCCN1C=CC(CNC2=CC(I)=CC(C(=O)[O-])=C2)=N1	REAL300018050935	0	35	-1.0	-51.10	327.20	8.05	-43.05
CC(C)N1C=CC(CNC2=CC(I)=CC(C(=O)[O-])=C2)=N1	REAL300018050936	0	35	-1.0	-50.90	324.39	7.82	-43.08
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CC1=CC=CC(CNC2=CC(I)=CC(C(=O)[O-])=C2)=N1	REAL300018050938	0	31	-1.0	-49.72	297.86	7.51	-42.21
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CCCN1C=NC=C1CNC1=CC(I)=CC(C(=O)[O-])=C1	REAL300018050945	0	35	-1.0	-49.94	323.24	9.66	-40.28
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CC(CC1=CN(C)N=C1)NC1=CC(I)=CC(C(=O)[O-])=C1	REAL300018050959	0	35	-1.0	-51.11	324.23	8.06	-43.05
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CCCN1N=CC(CNC2=CC(I)=CC(C(=O)[O-])=C2)=C1C	REAL300018050963	0	38	-1.0	-49.84	345.11	8.55	-41.29
CCCN1N=C(C)C=C1CNC1=CC(I)=CC(C(=O)[O-])=C1	REAL300018050964	0	38	-1.0	-48.73	346.37	8.53	-40.20
CC1=CC=C(C(NCC2=CN(C3=CC=C(F)C(Cl)=C3)N=N2)C(=O)[O-])C=C1	REAL300018050965	0	41	-1.0	-49.08	373.37	8.96	-40.12
CSC1=CC=CC=C1CC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C)C=C1	REAL300018050966	0	46	0.0	-33.64	367.44	11.76	-21.88
CC1=CC=C(C([NH2+]CC2=CC(Cl)=CC3=C2OCC3)C(=O)[O-])C=C1	REAL300018050967	0	41	0.0	-27.71	347.36	9.90	-17.81
CC1=CC=C(C(NCC2=CC(Cl)=CC3=C2OCC3)C(=O)[O-])C=C1	REAL300018050967	1	40	-1.0	-50.19	347.85	8.85	-41.34
COC1=CC=C(OC2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C)C=C3)C=C2)C=C1	REAL300018050968	0	51	0.0	-34.32	414.98	11.76	-22.56
CC1=CC=C(C(NCC2=CN(CC3=CC=CN=C3)N=N2)C(=O)[O-])C=C1	REAL300018050969	0	43	-1.0	-53.17	370.63	7.20	-45.97
CC1=CC=C(C(NCC2=CN(C3=CC=C(Cl)C(Cl)=C3)N=N2)C(=O)[O-])C=C1	REAL300018050970	0	41	-1.0	-48.37	382.44	9.42	-38.95
CC1=CC=C(C(NCC2=NC=C(C(C)C)S2)C(=O)[O-])C=C1	REAL300018050971	0	40	-1.0	-54.40	346.20	7.97	-46.43
CC1=CC=C(C([NH2+]CC2=CC=C(OCC(F)(F)F)C(F)=C2)C(=O)[O-])C=C1	REAL300018050972	0	43	0.0	-40.41	372.64	10.35	-30.06
CC1=CC=C(C([NH2+]CC=CC2=CC=C(F)C=C2F)C(=O)[O-])C=C1	REAL300018050973	0	40	0.0	-38.17	339.78	11.01	-27.16
CCCCCC(CCCCC)[NH2+]C(C(=O)[O-])C1=CC=C(C)C=C1	REAL300018050974	0	56	0.0	-30.29	405.13	12.89	-17.40
COC1=CC=C2CCC([NH2+]C(C(=O)[O-])C3=CC=C(C)C=C3)CC2=C1	REAL300018050975	0	47	0.0	-33.31	363.41	10.41	-22.90
CCC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1=CC=C(C)C=C1	REAL300018050976	0	42	0.0	-28.26	323.01	10.18	-18.08
CCC(CC1=CC=C(C)C=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C)C=C1	REAL300018050977	0	48	0.0	-33.86	366.70	12.00	-21.86
CCCC(CCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C)C=C1	REAL300018050978	0	51	0.0	-32.24	376.42	12.67	-19.57
CC1=CC=C(C(NCC2=C(Br)C=CS2)C(=O)[O-])C=C1	REAL300018050979	0	32	-1.0	-45.68	305.04	8.13	-37.55
CC1=CC=C(C([NH2+]CC2=CC(Br)=CC3=C2OCC3)C(=O)[O-])C=C1	REAL300018050980	0	41	0.0	-27.69	351.92	10.01	-17.68
CC1=CC=C(C(NCC2=CC(Br)=CC3=C2OCC3)C(=O)[O-])C=C1	REAL300018050980	1	40	-1.0	-50.13	352.42	8.95	-41.18
CC1=CC=C(C([NH2+]C(C)CCC2=CC=C3OCOC3=C2)C(=O)[O-])C=C1	REAL300018050981	0	48	0.0	-36.18	379.75	10.38	-25.80
CC1=CC=C(C([NH2+]C(C)CCC2=CC=C(O)C=C2)C(=O)[O-])C=C1	REAL300018050982	0	46	0.0	-35.15	360.36	8.80	-26.35
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C)C=C2)C=C1OC	REAL300018050983	0	50	0.0	-34.66	390.23	10.12	-24.54
CC1=CC=C(C([NH2+]C(C)CCC2=CC=C(OC(F)F)C=C2)C(=O)[O-])C=C1	REAL300018050984	0	49	0.0	-36.27	388.60	11.23	-25.04
COC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C)C=C2)C=C1	REAL300018050985	0	49	0.0	-34.56	378.85	10.95	-23.61
CC1=CC=C(C([NH2+]C(C)CC2=CC=C(F)C=C2)C(=O)[O-])C=C1	REAL300018050986	0	42	0.0	-36.77	337.93	10.99	-25.78
CC1=CC=C(C([NH2+]C(C)CC2=CC=C(Cl)C=C2)C(=O)[O-])C=C1	REAL300018050987	0	42	0.0	-35.69	348.25	11.44	-24.25
CC1=CC=C(C([NH2+]C(C)CCC2=CC=C(F)C=C2)C(=O)[O-])C=C1	REAL300018050988	0	45	0.0	-35.33	355.75	11.72	-23.61
CC=CCOC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C)C=C2)C=C1	REAL300018050989	0	56	0.0	-34.66	435.31	13.32	-21.34
CC1=CC=C(C([NH2+]C(C)CCC2CCCCC2)C(=O)[O-])C=C1	REAL300018050990	0	51	0.0	-29.93	370.18	11.82	-18.11
CC1=CC=C(C([NH2+]C(C)CCC2=CC=CC=C2F)C(=O)[O-])C=C1	REAL300018050991	0	45	0.0	-30.54	359.17	11.74	-18.80
CC1=CC=C(C([NH2+]C(C)CC2=CC=C(C(F)(F)F)C=C2)C(=O)[O-])C=C1	REAL300018050992	0	45	0.0	-37.13	370.26	11.94	-25.19
CC1=CC=C(C([NH2+]CCC2=CC=C(C(C)C)C=C2)C(=O)[O-])C=C1	REAL300018050993	0	48	0.0	-34.25	378.54	12.33	-21.92
CC1=CC=C(C([NH2+]C2CCC(C(F)(F)F)CC2)C(=O)[O-])C=C1	REAL300018050994	0	42	0.0	-29.49	325.23	10.08	-19.41
CC1=CC=C(C([NH2+]C2CC(C)CN(CC3=CC=CC=C3)C2)C(=O)[O-])C=C1	REAL300018050995	0	54	0.0	-30.39	405.35	10.36	-20.03
CC1=CC=C(C(NCC2=CN3C=C(C)C=CC3=N2)C(=O)[O-])C=C1	REAL300018050996	0	41	-1.0	-63.49	344.89	9.75	-53.74
CC1=CC=C(C(NCC2=CN=C(C3=CC=C(Cl)C=C3)S2)C(=O)[O-])C=C1	REAL300018050997	0	41	-1.0	-46.29	378.17	10.05	-36.24
CC1=CC=C(C([NH2+]CC2=CN=C(C3=CC=C(Cl)C=C3)S2)C(=O)[O-])C=C1	REAL300018050997	1	42	0.0	-32.41	378.54	11.16	-21.25
CC1=CC=C(C([NH2+]CC2=CC=C3C(=C2)CCN3CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018050998	0	55	0.0	-32.12	432.63	12.97	-19.15
CC1=CC=C(C(NCC2=NC=C(CN(C)C)S2)C(=O)[O-])C=C1	REAL300018050999	0	42	-1.0	-54.11	359.49	5.31	-48.80
CC1=CC=C(C(NCC2=NC=C(C[NH+](C)C)S2)C(=O)[O-])C=C1	REAL300018050999	1	43	0.0	-75.99	361.59	7.87	-68.12
CC1=CC=C(C([NH2+]CCC2=CC=C(Cl)C=C2)C(=O)[O-])C=C1	REAL300018051000	0	39	0.0	-36.33	335.04	10.92	-25.41
COC1=CC=C(C([NH2+]CC2=CC=C(C)C(F)=C2)C(=O)[O-])C=C1	REAL300018053923	0	40	0.0	-35.00	329.67	8.89	-26.11
COC1=CC=C(C([NH2+]C2CC(C)(C)CC(C)(C)C2)C(=O)[O-])C=C1	REAL300018053925	0	52	0.0	-32.58	373.85	9.51	-23.07
COC1=CC=C(C([NH2+]C2CCC3=CC(Br)=CC=C3C2)C(=O)[O-])C=C1	REAL300018053926	0	44	0.0	-36.27	363.02	10.37	-25.90
COC1=CC=C(C([NH2+]C(C)CCC2=CNC3=CC=CC=C23)C(=O)[O-])C=C1	REAL300018053927	0	50	0.0	-35.63	389.31	10.33	-25.30
COC1=CC=C(C([NH2+]CC2=CC=C(OC)C(OC)=C2Cl)C(=O)[O-])C=C1	REAL300018053928	0	45	0.0	-36.75	375.98	7.92	-28.83
COC1=CC=C(C(NCC2=CC=C(OC)C(OC)=C2Cl)C(=O)[O-])C=C1	REAL300018053928	1	44	-1.0	-47.05	380.88	6.88	-40.17
COC1=CC=C(C(NCC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])C=C1	REAL300018053929	0	43	-1.0	-47.58	371.75	9.77	-37.81
COC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])C=C1	REAL300018053929	1	44	0.0	-33.87	370.95	10.83	-23.04
COC1=CC=C(C(NCC2=CC3=CC=CC=C3S2)C(=O)[O-])C=C1	REAL300018053930	0	39	-1.0	-47.51	341.92	8.65	-38.86
COC1=CC=C(C([NH2+]CC2=CC3=CC=CC=C3S2)C(=O)[O-])C=C1	REAL300018053930	1	40	0.0	-30.58	342.29	9.77	-20.81
COC1=CC=C(C([NH2+]CC2=CC=C(OC(C)C)C=C2)C(=O)[O-])C=C1	REAL300018053931	0	47	0.0	-32.47	372.87	9.06	-23.41
CCCCCCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C=C2)C=C1	REAL300018053932	0	59	0.0	-33.06	462.43	12.36	-20.70
COC1=CC=C(C([NH2+]CC(C)CC2=CC=C(C(C)(C)C)C=C2)C(=O)[O-])C=C1	REAL300018053933	0	58	0.0	-33.48	437.85	12.60	-20.88
COC1=CC=C(C([NH2+]CC2=CC=C(F)C(C)=C2)C(=O)[O-])C=C1	REAL300018053934	0	40	0.0	-33.41	329.68	8.88	-24.53
COC1=CC=C(C([NH2+]CC2=C3NC=CC3=CC=C2)C(=O)[O-])C=C1	REAL300018053935	0	41	0.0	-32.22	336.24	8.24	-23.98
COC1=CC=C(C([NH2+]CC2=CSC([N+](=O)[O-])=C2)C(=O)[O-])C=C1	REAL300018053936	0	36	0.0	-43.38	324.94	8.04	-35.34
COC1=CC=C(C(NCC2=CSC([N+](=O)[O-])=C2)C(=O)[O-])C=C1	REAL300018053936	1	35	-1.0	-42.53	324.41	6.97	-35.56
COC1=CC=C(C([NH2+]CC2=CC=C(CC(C)C)C=C2)C(=O)[O-])C=C1	REAL300018053937	0	49	0.0	-31.41	386.05	10.93	-20.48
COC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=C(C)C=C3)=C2)C(=O)[O-])C=C1	REAL300018053938	0	50	0.0	-34.07	400.49	12.32	-21.75
COC1=CC=C(C([NH2+]CC2=CC(OC)=CC=C2Br)C(=O)[O-])C=C1	REAL300018053939	0	41	0.0	-30.11	346.80	8.05	-22.06
COC1=CC=C(C(NCC2=CC(OC)=CC=C2Br)C(=O)[O-])C=C1	REAL300018053939	1	40	-1.0	-46.73	344.48	6.88	-39.85
COC1=CC=C(C([NH2+]CC2=CC=C(OC)C([N+](=O)[O-])=C2)C(=O)[O-])C=C1	REAL300018053940	0	43	0.0	-46.89	358.48	8.92	-37.97
COC1=CC=C(C(NCC2=CC=C(OC)C([N+](=O)[O-])=C2)C(=O)[O-])C=C1	REAL300018053940	1	42	-1.0	-53.38	358.97	7.86	-45.52
COC1=CC=C(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2)C(=O)[O-])C=C1	REAL300018053941	0	37	0.0	-32.71	336.42	9.18	-23.53
COC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=CC=C3C)=C2)C(=O)[O-])C=C1	REAL300018053942	0	50	0.0	-31.66	399.01	12.25	-19.41
COC1=CC=C(C([NH2+]CC2=CC=CC(OC(F)F)=C2)C(=O)[O-])C=C1	REAL300018053943	0	41	0.0	-33.80	342.21	7.76	-26.04
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C=C2)C=C1OCC	REAL300018053944	0	51	0.0	-36.10	407.33	9.27	-26.83
COC1=CC=C(C([NH2+]C2CCC(C(C)C)CC2)C(=O)[O-])C=C1	REAL300018053945	0	49	0.0	-29.04	352.48	9.52	-19.52
COC1=CC=C(C([NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018053946	0	40	0.0	-33.99	354.85	9.59	-24.40
COC1=CC=C(C([NH2+]CC2=CC=C(F)C=C2Br)C(=O)[O-])C=C1	REAL300018053947	0	37	0.0	-26.88	325.64	8.79	-18.09
COC1=CC=C(C(NCC2=CC=C(F)C=C2Br)C(=O)[O-])C=C1	REAL300018053947	1	36	-1.0	-45.40	327.49	7.82	-37.58
COC1=CC=C(C([NH2+]CC2=CC=C3OC(F)(F)OC3=C2)C(=O)[O-])C=C1	REAL300018053948	0	40	0.0	-39.80	344.48	7.33	-32.47
COC1=CC=C(C([NH2+]CC2=CC=NC3=CC=CC=C23)C(=O)[O-])C=C1	REAL300018053949	0	42	0.0	-34.60	338.23	8.41	-26.19
COC1=CC=C(C([NH2+]CC2=CC=CC(OC(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018053950	0	41	0.0	-32.53	350.88	8.03	-24.50
COC1=CC=C(C([NH2+]CC2=CC=C(S(C)(=O)=O)C=C2)C(=O)[O-])C=C1	REAL300018053951	0	43	0.0	-40.94	365.60	5.76	-35.18
COC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CC=C3OC)C=C2)C(=O)[O-])C=C1	REAL300018053952	0	51	0.0	-34.47	413.12	11.31	-23.16
COC1=CC=C(C([NH2+]C(C)CCOCC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018053953	0	50	0.0	-33.93	390.95	9.53	-24.40
COC1=CC=C(C([NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)C(=O)[O-])C=C1	REAL300018053954	0	44	0.0	-35.43	363.46	10.50	-24.93
COC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)C(=O)[O-])C=C1	REAL300018053955	0	47	0.0	-33.98	394.52	12.15	-21.83
COC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)C(=O)[O-])C=C1	REAL300018053956	0	47	0.0	-33.95	395.82	12.17	-21.78
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(OC)C=C2)S1	REAL300018053957	0	39	-1.0	-46.07	338.12	7.79	-38.28
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C=C2)S1	REAL300018053957	1	40	0.0	-31.67	336.55	8.87	-22.80
COC1=CC=C(C(NCC2=NC3=CC=CC=C3N2C)C(=O)[O-])C=C1	REAL300018053958	0	42	-1.0	-54.37	350.80	7.50	-46.87
COC1=CC=C(C([NH2+]CC2=CC=C3OCCC3=C2)C(=O)[O-])C=C1	REAL300018053959	0	42	0.0	-33.50	338.84	8.01	-25.49
COC1=CC=C(C([NH2+]CC2=CSC(Br)=C2)C(=O)[O-])C=C1	REAL300018053960	0	34	0.0	-31.55	316.53	7.92	-23.63
COC1=CC=C(C([NH2+]CC2=CC=C(N3CCCC3)N=C2)C(=O)[O-])C=C1	REAL300018053961	0	48	0.0	-34.75	376.88	8.09	-26.66
COC1=CC=C(C([NH2+]CC2=CC=CC(NS(C)(=O)=O)=C2)C(=O)[O-])C=C1	REAL300018053962	0	45	0.0	-41.13	378.46	4.95	-36.18
COC1=CC=C(C([NH2+]CC2=C3C=CNC3=CC=C2)C(=O)[O-])C=C1	REAL300018053963	0	41	0.0	-31.25	336.05	8.26	-22.99
COC1=CC=C(C([NH2+]CC2=CC=C3C=CNC3=C2)C(=O)[O-])C=C1	REAL300018053964	0	41	0.0	-33.61	336.24	8.26	-25.35
COC1=CC=C(C([NH2+]C(C)CC2=CC=CS2)C(=O)[O-])C=C1	REAL300018053965	0	40	0.0	-28.02	325.02	8.60	-19.42
COC1=CC=C(C([NH2+]CC2=CC=CC3=C2OC(F)(F)O3)C(=O)[O-])C=C1	REAL300018053966	0	40	0.0	-29.45	342.53	7.27	-22.18
COC1=CC=C(C(NCC2=CC=CC3=C2OC(F)(F)O3)C(=O)[O-])C=C1	REAL300018053966	1	39	-1.0	-47.08	344.07	6.22	-40.86
COC1=CC=C(C([NH2+]CC2=CC=C3OC(C)(C)CCC3=C2)C(=O)[O-])C=C1	REAL300018053967	0	51	0.0	-32.86	395.51	10.06	-22.80
COC1=CC=C(C([NH2+]C(C)CC(C)(C)C2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018053968	0	52	0.0	-30.42	379.81	11.07	-19.35
COC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=CN=C3)=C2)C(=O)[O-])C=C1	REAL300018053969	0	46	0.0	-34.48	374.10	9.88	-24.60
COC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)C(=O)[O-])C=C1	REAL300018053970	0	46	0.0	-35.71	372.37	9.84	-25.87
COC1=CC=C(C([NH2+]CC2=CC=C(N3CC[NH+](C)CC3)C=C2)C(=O)[O-])C=C1	REAL300018053971	0	55	1.0	-69.32	415.67	9.30	-60.02
COC1=CC=C(C([NH2+]CC2=CC=C(N3CCN(C)CC3)C=C2)C(=O)[O-])C=C1	REAL300018053971	1	54	0.0	-32.97	414.09	6.95	-26.02
COC1=CC=C(C([NH2+]CC2=CC=C(OC3=CN=CC=N3)C=C2)C(=O)[O-])C=C1	REAL300018053972	0	46	0.0	-37.05	386.31	6.74	-30.31
COC1=CC=C(C([NH2+]C2CCN(C3=CN=CC=N3)CC2)C(=O)[O-])C=C1	REAL300018053973	0	47	0.0	-37.31	364.66	6.06	-31.25
COC1=CC=C(C([NH2+]C2CCN(CC3=CC=C(Cl)C=C3)CC2)C(=O)[O-])C=C1	REAL300018053974	0	52	0.0	-32.66	412.88	9.29	-23.37
COC1=CC=C(C([NH2+]C2CCN(CC3=CC=CC=C3Cl)CC2)C(=O)[O-])C=C1	REAL300018053975	0	52	0.0	-31.47	411.27	9.33	-22.14
COC1=CC=C(C([NH2+]C2CCN(CC3=CC=CC=N3)CC2)C(=O)[O-])C=C1	REAL300018053976	0	51	0.0	-33.54	392.34	6.95	-26.59
COC1=CC=C(C([NH2+]CC2=CN(C3=CC=C(F)C=C3)N=C2)C(=O)[O-])C=C1	REAL300018053977	0	44	0.0	-34.82	368.20	9.46	-25.36
COC1=CC=C(C(NCC2=CN(C3=CC=C(F)C=C3)N=C2)C(=O)[O-])C=C1	REAL300018053977	1	43	-1.0	-45.14	368.68	8.40	-36.74
COC1=CC=C(C([NH2+]CC2=CN(C3=CC=C(Cl)C=C3)N=C2)C(=O)[O-])C=C1	REAL300018053978	0	44	0.0	-34.42	378.51	9.90	-24.52
COC1=CC=C(C(NCC2=CN(C3=CC=C(Cl)C=C3)N=C2)C(=O)[O-])C=C1	REAL300018053978	1	43	-1.0	-45.65	380.07	8.85	-36.80
COC1=CC=C(C([NH2+]CC2=CN(C(C)(C)C)N=C2)C(=O)[O-])C=C1	REAL300018053979	0	46	0.0	-35.35	366.33	8.03	-27.32
COC1=CC=C(C(NCC2=CN(C(C)(C)C)N=C2)C(=O)[O-])C=C1	REAL300018053979	1	45	-1.0	-47.38	367.26	6.95	-40.43
COC1=CC=C(C([NH2+]CC2=CC=C(OCC(F)(F)F)C=C2)C(=O)[O-])C=C1	REAL300018053980	0	44	0.0	-36.90	375.83	8.93	-27.97
COC1=CC=C(C([NH2+]CC2=CC=C(OCC[NH+]3CCCC3)C=C2)C(=O)[O-])C=C1	REAL300018053981	0	57	1.0	-68.13	435.37	11.18	-56.95
COC1=CC=C(C(NCC2=CC=C(C3=CC=CC(Cl)=C3)S2)C(=O)[O-])C=C1	REAL300018053982	0	43	-1.0	-49.29	390.30	10.52	-38.77
COC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CC(Cl)=C3)S2)C(=O)[O-])C=C1	REAL300018053982	1	44	0.0	-30.97	388.16	11.50	-19.47
COC1=CC=C(C([NH2+]CC2=CC=C(OCC(F)(F)F)C(OC)=C2)C(=O)[O-])C=C1	REAL300018053983	0	48	0.0	-36.96	403.13	8.76	-28.20
COC1=CC=C(C([NH2+]CC2=CN=C(N3CCCC3)N=C2)C(=O)[O-])C=C1	REAL300018053984	0	47	0.0	-36.45	373.91	8.12	-28.33
COC1=CC=C(C(NCC2=CN=C(N3CCCC3)N=C2)C(=O)[O-])C=C1	REAL300018053984	1	46	-1.0	-45.72	372.46	6.99	-38.73
COC1=CC=C(C([NH2+]CC2=CC=C(OCC3=CC=NC=C3)C=C2)C(=O)[O-])C=C1	REAL300018053985	0	50	0.0	-37.40	411.05	9.76	-27.64
COC1=CC=C(C([NH2+]CC2=CC=CC(OCC3=CC=CC=N3)=C2)C(=O)[O-])C=C1	REAL300018053986	0	50	0.0	-33.77	406.99	9.77	-24.00
COC1=CC=C(C([NH2+]CC2=CC=C(OCC[NH+](C)C)C=C2)C(=O)[O-])C=C1	REAL300018053987	0	53	1.0	-68.38	411.82	9.90	-58.48
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C=C2)=C1	REAL300018053988	0	48	0.0	-33.13	389.86	7.74	-25.39
COC1=CC=C(C([NH2+]CC2=CC=C(OC)C(Cl)=C2)C(=O)[O-])C=C1	REAL300018053989	0	41	0.0	-33.46	350.41	8.09	-25.37
COC1=CC=C(C([NH2+]CC2=CC3=CC(Cl)=CC(Cl)=C3OC2)C(=O)[O-])C=C1	REAL300018053990	0	43	0.0	-34.48	383.80	9.80	-24.68
COC1=CC=C(C(NCC2=CSC(C3=CC=CC=N3)=N2)C(=O)[O-])C=C1	REAL300018053991	0	41	-1.0	-64.98	366.18	6.13	-58.85
COC1=CC=C(C([NH2+]CC2=CC(Br)=CN=C2OC)C(=O)[O-])C=C1	REAL300018053992	0	40	0.0	-32.77	350.64	5.57	-27.20
COC1=CC=C(C(NCC2=CC(Br)=CN=C2OC)C(=O)[O-])C=C1	REAL300018053992	1	39	-1.0	-50.79	353.31	4.54	-46.25
COC1=CC=C(C([NH2+]CC2=CC=CN=C2OC)C(=O)[O-])C=C1	REAL300018053993	0	40	0.0	-29.18	330.61	5.01	-24.17
COC1=CC=C(C(NCC2=CC=CN=C2OC)C(=O)[O-])C=C1	REAL300018053993	1	39	-1.0	-54.90	331.74	3.98	-50.92
COC1=CC=C(C([NH2+]CC2=CC=C(Br)C=N2)C(=O)[O-])C=C1	REAL300018053994	0	36	0.0	-29.00	321.20	7.00	-22.00
COC1=CC=C(C(NCC2=CC=C(Br)C=N2)C(=O)[O-])C=C1	REAL300018053994	1	35	-1.0	-48.76	320.80	5.91	-42.85
COC1=CC=C(C(NCC2=CN=C(N3CCOCC3)S2)C(=O)[O-])C=C1	REAL300018053995	0	45	-1.0	-50.09	379.40	4.55	-45.54
COC1=CC=C(C([NH2+]CC2=CC=CC3=NC=CC=C23)C(=O)[O-])C=C1	REAL300018053996	0	42	0.0	-34.03	340.97	8.49	-25.54
COC1=CC=C(C([NH2+]CC2=CC=CC(OCC(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018053997	0	44	0.0	-33.74	375.81	8.93	-24.81
COC1=CC=C(C([NH2+]CC2=CC=CC3=C2OCCO3)C(=O)[O-])C=C1	REAL300018053998	0	43	0.0	-33.78	346.51	7.41	-26.37
COC1=CC=C(C(NCC2=CC=CC3=C2OCCO3)C(=O)[O-])C=C1	REAL300018053998	1	42	-1.0	-50.21	347.87	6.31	-43.90
COC1=CC=C(C([NH2+]CC2=CC=CC3=C2OCCCO3)C(=O)[O-])C=C1	REAL300018053999	0	46	0.0	-37.02	364.72	8.26	-28.76
COC1=CC=C(C(NCC2=CC=CC3=C2OCCCO3)C(=O)[O-])C=C1	REAL300018053999	1	45	-1.0	-48.35	365.26	7.09	-41.26
COC1=CC=C(C([NH2+]C2CC(C3=CC=CC(Cl)=C3)C2)C(=O)[O-])C=C1	REAL300018054000	0	44	0.0	-33.57	365.62	10.52	-23.05
CC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2Br)C=C1F	REAL300018054991	0	36	0.0	-77.45	324.19	10.06	-67.39
CC1=CC=C(CNCC2=CC=C(C(=O)[O-])C=C2Br)C=C1F	REAL300018054991	1	35	-1.0	-48.27	323.24	8.65	-39.62
CC1(C)CCCCC1[NH2+]CC1=CC=C(C(=O)[O-])C=C1Br	REAL300018054992	0	42	0.0	-64.30	323.64	9.79	-54.51
O=C([O-])C1=CC=C(CNCC2=CC(Cl)=CC=C2[N+](=O)[O-])C(Br)=C1	REAL300018054994	0	34	-1.0	-49.38	333.32	9.02	-40.36
CC(C)=CCCC(C)[NH2+]CC1=CC=C(C(=O)[O-])C=C1Br	REAL300018054995	0	42	0.0	-66.56	345.80	10.50	-56.06
CC(C)(C)C[NH2+]CC1=CC=C(C(=O)[O-])C=C1Br	REAL300018054996	0	35	0.0	-67.06	292.43	8.48	-58.58
CC1(C)CC([NH2+]CC2=CC=C(C(=O)[O-])C=C2Br)CC(C)(C)C1	REAL300018054997	0	48	0.0	-67.81	366.27	10.68	-57.13
O=C([O-])C1=CC=C(C[NH2+]CC2=CC3=CC=CC=C3S2)C(Br)=C1	REAL300018054998	0	36	0.0	-75.30	334.86	10.89	-64.41
O=C([O-])C1=CC=C(CNCC2=CC3=CC=CC=C3S2)C(Br)=C1	REAL300018054998	1	35	-1.0	-50.15	333.91	9.47	-40.68
CC(C)OC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2Br)C=C1	REAL300018054999	0	43	0.0	-75.22	366.75	10.20	-65.02
CC(C)OC1=CC=C(CNCC2=CC=C(C(=O)[O-])C=C2Br)C=C1	REAL300018054999	1	42	-1.0	-49.23	365.81	8.79	-40.44
CC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2Br)=CC=C1F	REAL300018055000	0	36	0.0	-78.54	324.19	10.05	-68.49
CC1=CC(CNCC2=CC=C(C(=O)[O-])C=C2Br)=CC=C1F	REAL300018055000	1	35	-1.0	-48.51	323.24	8.64	-39.87
COC1=CC(C[NH2+]CC2=CC=C(C)C(F)=C2)=CC=C1C(=O)[O-]	REAL300018065549	0	40	0.0	-93.01	335.30	9.58	-83.43
COC1=CC(CNCC2=CC(Cl)=CC=C2[N+](=O)[O-])=CC=C1C(=O)[O-]	REAL300018065551	0	38	-1.0	-58.73	342.11	8.59	-50.14
COC1=CC(C[NH2+]CC2=CC(Cl)=CC=C2[N+](=O)[O-])=CC=C1C(=O)[O-]	REAL300018065551	1	39	0.0	-90.28	345.16	9.95	-80.33
COC1=CC(C[NH2+]C2CC(C)(C)CC(C)(C)C2)=CC=C1C(=O)[O-]	REAL300018065552	0	52	0.0	-83.96	378.51	10.18	-73.78
COC1=CC(C[NH2+]C2CCC3=CC(Br)=CC=C3C2)=CC=C1C(=O)[O-]	REAL300018065553	0	44	0.0	-91.82	367.19	11.04	-80.78
COC1=CC(C[NH2+]C(C)CCC2=CNC3=CC=CC=C23)=CC=C1C(=O)[O-]	REAL300018065554	0	50	0.0	-88.07	397.45	11.06	-77.01
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C(Cl)=C1OC	REAL300018065555	0	45	0.0	-91.18	383.17	8.66	-82.52
COC1=CC=C(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)C(Cl)=C1OC	REAL300018065555	1	44	-1.0	-60.79	381.80	7.26	-53.53
COC1=CC(C[NH2+]CC2=CC=C(C3=CC=CS3)C=C2)=CC=C1C(=O)[O-]	REAL300018065556	0	44	0.0	-92.65	375.94	11.49	-81.16
COC1=CC(C[NH2+]CC2=CC3=CC=CC=C3S2)=CC=C1C(=O)[O-]	REAL300018065557	0	40	0.0	-90.38	345.96	10.41	-79.97
COC1=CC(C[NH2+]CC2=CC=C(OC(C)C)C=C2)=CC=C1C(=O)[O-]	REAL300018065558	0	47	0.0	-91.45	377.86	9.72	-81.73
CCCCCCCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1	REAL300018065559	0	59	0.0	-91.22	467.43	13.02	-78.20
COC1=CC(C[NH2+]CC(C)CC2=CC=C(C(C)(C)C)C=C2)=CC=C1C(=O)[O-]	REAL300018065560	0	58	0.0	-88.32	441.50	13.25	-75.07
COC1=CC(C[NH2+]CC2=CC=C(F)C(C)=C2)=CC=C1C(=O)[O-]	REAL300018065561	0	40	0.0	-95.05	335.30	9.57	-85.48
COC1=CC(C[NH2+]CC2=C3NC=CC3=CC=C2)=CC=C1C(=O)[O-]	REAL300018065562	0	41	0.0	-91.80	339.93	8.87	-82.93
COC1=CC(CNCC2=CSC([N+](=O)[O-])=C2)=CC=C1C(=O)[O-]	REAL300018065563	0	35	-1.0	-61.36	325.47	7.31	-54.05
COC1=CC(C[NH2+]CC2=CSC([N+](=O)[O-])=C2)=CC=C1C(=O)[O-]	REAL300018065563	1	36	0.0	-105.66	328.63	8.67	-96.99
COC1=CC(C[NH2+]CC2=CC=CC=C2N2CCOCC2)=CC=C1C(=O)[O-]	REAL300018065564	0	50	0.0	-86.66	393.15	8.44	-78.22
COC1=CC(C[NH2+]CC2=CC=C(CC(C)C)C=C2)=CC=C1C(=O)[O-]	REAL300018065565	0	49	0.0	-88.04	389.72	11.55	-76.49
COC1=CC(C[NH2+]CC2=CC=CC(C3=CC=C(C)C=C3)=C2)=CC=C1C(=O)[O-]	REAL300018065566	0	50	0.0	-92.34	404.19	12.95	-79.39
COC1=CC=C(Br)C(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)=C1	REAL300018065567	0	40	-1.0	-56.90	350.46	7.37	-49.53
COC1=CC=C(Br)C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=C1	REAL300018065567	1	41	0.0	-83.81	353.47	8.75	-75.06
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1[N+](=O)[O-]	REAL300018065568	0	43	0.0	-108.17	364.10	9.61	-98.56
COC1=CC=C(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1[N+](=O)[O-]	REAL300018065568	1	42	-1.0	-65.98	360.95	8.25	-57.73
COC1=CC(C[NH2+]CC2=CC(Cl)=CC(Cl)=C2)=CC=C1C(=O)[O-]	REAL300018065569	0	37	0.0	-95.13	342.04	9.88	-85.25
COC1=CC(C[NH2+]CC2=CC=CC(C3=CC=CC=C3C)=C2)=CC=C1C(=O)[O-]	REAL300018065570	0	50	0.0	-90.87	404.65	12.95	-77.92
COC1=CC(C[NH2+]CC2=CC=CC(OC(F)F)=C2)=CC=C1C(=O)[O-]	REAL300018065571	0	41	0.0	-94.48	347.84	8.45	-86.03
CCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1OCC	REAL300018065572	0	51	0.0	-95.86	411.03	9.91	-85.95
COC1=CC(C[NH2+]C2CCC(C(C)C)CC2)=CC=C1C(=O)[O-]	REAL300018065573	0	49	0.0	-83.49	363.36	10.00	-73.49
COC1=CC(C[NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)=CC=C1C(=O)[O-]	REAL300018065574	0	40	0.0	-100.77	360.47	10.28	-90.49
COC1=CC(CNCC2=CC=C(F)C=C2Br)=CC=C1C(=O)[O-]	REAL300018065575	0	36	-1.0	-57.51	330.28	8.08	-49.43
COC1=CC(C[NH2+]CC2=CC=C(F)C=C2Br)=CC=C1C(=O)[O-]	REAL300018065575	1	37	0.0	-89.41	331.27	9.49	-79.92
COC1=CC(C[NH2+]CC2=CC=C3OC(F)(F)OC3=C2)=CC=C1C(=O)[O-]	REAL300018065576	0	40	0.0	-102.34	348.18	7.97	-94.37
COC1=CC(C[NH2+]CC2=CC=NC3=CC=CC=C23)=CC=C1C(=O)[O-]	REAL300018065577	0	42	0.0	-99.04	345.00	9.13	-89.91
COC1=CC(C[NH2+]CC2=CC=CC(OC(F)(F)F)=C2)=CC=C1C(=O)[O-]	REAL300018065578	0	41	0.0	-94.60	354.58	8.66	-85.94
COC1=CC(C[NH2+]CC2=CC=C(S(C)(=O)=O)C=C2)=CC=C1C(=O)[O-]	REAL300018065579	0	43	0.0	-102.78	369.26	6.39	-96.39
COC1=CC(CNCC2=CC=C(S(C)(=O)=O)C=C2)=CC=C1C(=O)[O-]	REAL300018065579	1	42	-1.0	-66.14	366.12	5.04	-61.10
COC1=CC=CC=C1C1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1	REAL300018065580	0	51	0.0	-91.86	416.79	11.93	-79.93
COC1=CC(C[NH2+]C(C)CCOCC2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300018065581	0	50	0.0	-86.29	399.56	10.29	-76.00
COC1=CC(C[NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)=CC=C1C(=O)[O-]	REAL300018065582	0	44	0.0	-90.68	368.13	11.19	-79.49
COC1=CC(C[NH2+]CC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)=CC=C1C(=O)[O-]	REAL300018065583	0	47	0.0	-93.09	399.52	12.81	-80.28
COC1=CC(C[NH2+]CC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)=CC=C1C(=O)[O-]	REAL300018065584	0	47	0.0	-94.10	399.52	12.80	-81.30
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C2=CC=CC=C12	REAL300018065585	0	47	0.0	-94.08	377.90	10.36	-83.72
CCC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)S1	REAL300018065586	0	40	0.0	-86.57	342.17	9.55	-77.02
COC1=CC(CNCC2=NC3=CC=CC=C3N2C)=CC=C1C(=O)[O-]	REAL300018065587	0	42	-1.0	-63.90	351.84	7.87	-56.03
COC1=CC(C[NH2+]CC2=NC3=CC=CC=C3N2C)=CC=C1C(=O)[O-]	REAL300018065587	1	43	0.0	-96.30	354.99	9.21	-87.09
COC1=CC(C[NH2+]CC2=CC=C3OCCC3=C2)=CC=C1C(=O)[O-]	REAL300018065588	0	42	0.0	-93.83	344.47	8.70	-85.13
COC1=CC(C[NH2+]CC2=CSC(Br)=C2)=CC=C1C(=O)[O-]	REAL300018065589	0	34	0.0	-92.48	320.24	8.54	-83.94
COC1=CC(CNCC2=CSC(Br)=C2)=CC=C1C(=O)[O-]	REAL300018065589	1	33	-1.0	-55.95	317.08	7.18	-48.77
COC1=CC(C[NH2+]CC2=CC=CC=C2OCC2=CC=NC=C2)=CC=C1C(=O)[O-]	REAL300018065590	0	50	0.0	-85.20	413.31	10.45	-74.75
COC1=CC(CNCC2=CC=CC=C2OCC2=CC=NC=C2)=CC=C1C(=O)[O-]	REAL300018065590	1	49	-1.0	-59.38	410.50	9.07	-50.31
COC1=CC(C[NH2+]CC2=CC=CC=C2OCC2=CC=CN=C2)=CC=C1C(=O)[O-]	REAL300018065591	0	50	0.0	-84.70	413.32	10.44	-74.26
COC1=CC(CNCC2=CC=CC=C2OCC2=CC=CN=C2)=CC=C1C(=O)[O-]	REAL300018065591	1	49	-1.0	-58.35	410.46	9.05	-49.30
COC1=CC(C[NH2+]CC2=CC=C(N3CCCC3)N=C2)=CC=C1C(=O)[O-]	REAL300018065592	0	48	0.0	-94.24	382.50	8.78	-85.46
COC1=CC(C[NH2+]CC2=CC=CC(NS(C)(=O)=O)=C2)=CC=C1C(=O)[O-]	REAL300018065593	0	45	0.0	-103.35	382.16	5.58	-97.77
COC1=CC(C[NH2+]CC2=C3C=CNC3=CC=C2)=CC=C1C(=O)[O-]	REAL300018065594	0	41	0.0	-87.70	339.76	8.89	-78.81
COC1=CC(C[NH2+]CC2=CC=C3C=CNC3=C2)=CC=C1C(=O)[O-]	REAL300018065595	0	41	0.0	-92.08	339.94	8.90	-83.18
COC1=CC(C[NH2+]C(C)CC2=CC=CS2)=CC=C1C(=O)[O-]	REAL300018065596	0	40	0.0	-81.16	334.00	9.31	-71.85
COC1=CC(C[NH2+]CC2=CC=CC3=C2OC(F)(F)O3)=CC=C1C(=O)[O-]	REAL300018065597	0	40	0.0	-92.97	348.14	7.96	-85.01
COC1=CC(CNCC2=CC=CC3=C2OC(F)(F)O3)=CC=C1C(=O)[O-]	REAL300018065597	1	39	-1.0	-61.87	345.00	6.60	-55.27
COC1=CC(C[NH2+]CC2=CC=C(F)C=C2C)=CC=C1C(=O)[O-]	REAL300018065598	0	40	0.0	-93.70	329.81	9.57	-84.13
COC1=CC(C[NH2+]CC2=CC=C3OC(C)(C)CCC3=C2)=CC=C1C(=O)[O-]	REAL300018065599	0	51	0.0	-91.84	399.18	10.69	-81.15
COC1=CC(C[NH2+]C(C)CC(C)(C)C2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300018065600	0	52	0.0	-83.97	387.70	11.83	-72.14
COC1=CC(C[NH2+]CC2=CC=CC=C2N(C)C)=CC=C1C(=O)[O-]	REAL300018065601	0	45	0.0	-82.82	359.66	8.91	-73.91
COC1=CC(C[NH2+]CC2=CC=CC(C3=CC=CN=C3)=C2)=CC=C1C(=O)[O-]	REAL300018065602	0	46	0.0	-93.90	377.80	10.51	-83.39
COC1=CC(C[NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)=CC=C1C(=O)[O-]	REAL300018065603	0	46	0.0	-96.12	378.00	10.52	-85.60
COC1=CC(C[NH2+]CC2=CC=C(N3CC[NH+](C)CC3)C=C2)=CC=C1C(=O)[O-]	REAL300018065604	0	55	1.0	-125.60	420.70	9.96	-115.64
COC1=CC(C[NH2+]CC2=CC=C(N3CCN(C)CC3)C=C2)=CC=C1C(=O)[O-]	REAL300018065604	1	54	0.0	-90.20	417.80	7.58	-82.62
COC1=CC(C[NH2+]CC2=C(N3CCOCC3)N(C)N=C2C)=CC=C1C(=O)[O-]	REAL300018065605	0	53	0.0	-89.34	412.78	6.41	-82.93
COC1=CC(CNCC2=C(N3CCOCC3)N(C)N=C2C)=CC=C1C(=O)[O-]	REAL300018065605	1	52	-1.0	-58.85	409.63	5.05	-53.80
COC1=CC(C[NH2+]CC2=CC=C(OC3=CN=CC=N3)C=C2)=CC=C1C(=O)[O-]	REAL300018065606	0	46	0.0	-97.37	389.91	7.36	-90.01
COC1=CC(C[NH2+]C2CCN(C3=CN=CC=N3)CC2)=CC=C1C(=O)[O-]	REAL300018065607	0	47	0.0	-91.59	368.48	6.72	-84.87
COC1=CC(C[NH2+]C2CCN(CC3=CC=C(Cl)C=C3)CC2)=CC=C1C(=O)[O-]	REAL300018065608	0	52	0.0	-86.90	417.36	9.96	-76.94
COC1=CC(C[NH2+]C2CCN(CC3=CC=CC=C3Cl)CC2)=CC=C1C(=O)[O-]	REAL300018065609	0	52	0.0	-85.72	417.01	10.04	-75.68
COC1=CC(C[NH2+]C2CCN(CC3=CC=CC=N3)CC2)=CC=C1C(=O)[O-]	REAL300018065610	0	51	0.0	-87.96	396.20	7.62	-80.34
COC1=CC(C[NH2+]CC2=CN(C3=CC=C(F)C=C3)N=C2)=CC=C1C(=O)[O-]	REAL300018065611	0	44	0.0	-97.89	373.82	10.15	-87.74
COC1=CC(CNCC2=CN(C3=CC=C(F)C=C3)N=C2)=CC=C1C(=O)[O-]	REAL300018065611	1	43	-1.0	-60.26	370.66	8.79	-51.47
COC1=CC(C[NH2+]CC2=C(C)N(C3=CC=C(Cl)C=C3)N=C2C)=CC=C1C(=O)[O-]	REAL300018065612	0	50	0.0	-95.98	422.70	11.50	-84.48
COC1=CC(CNCC2=C(C)N(C3=CC=C(Cl)C=C3)N=C2C)=CC=C1C(=O)[O-]	REAL300018065612	1	49	-1.0	-60.74	418.47	10.12	-50.62
COC1=CC(C[NH2+]CC2=CN(C3=CC=C(Cl)C=C3)N=C2)=CC=C1C(=O)[O-]	REAL300018065613	0	44	0.0	-97.24	384.14	10.60	-86.64
COC1=CC(CNCC2=CN(C3=CC=C(Cl)C=C3)N=C2)=CC=C1C(=O)[O-]	REAL300018065613	1	43	-1.0	-59.90	380.98	9.24	-50.66
COC1=CC(C[NH2+]CC2=CN(C(C)(C)C)N=C2)=CC=C1C(=O)[O-]	REAL300018065614	0	46	0.0	-91.00	371.34	8.69	-82.31
COC1=CC(CNCC2=CN(C(C)(C)C)N=C2)=CC=C1C(=O)[O-]	REAL300018065614	1	45	-1.0	-59.21	368.19	7.33	-51.88
COC1=CC(C[NH2+]CC2=CC=CC=C2N(C)C2CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300018065615	0	61	1.0	-133.18	457.57	11.78	-121.40
COC1=CC(C[NH2+]CC2=CC=C(OCC(F)(F)F)C=C2)=CC=C1C(=O)[O-]	REAL300018065616	0	44	0.0	-95.35	379.51	9.56	-85.79
COC1=CC(C[NH2+]CC2=CC=C(OCC[NH+]3CCCC3)C=C2)=CC=C1C(=O)[O-]	REAL300018065617	0	57	1.0	-125.85	440.37	11.84	-114.01
COC1=CC(C[NH2+]CC2=CC(Cl)=CC=C2OC(F)F)=CC=C1C(=O)[O-]	REAL300018065618	0	41	0.0	-91.67	363.20	9.03	-82.64
COC1=CC(CNCC2=CC(Cl)=CC=C2OC(F)F)=CC=C1C(=O)[O-]	REAL300018065618	1	40	-1.0	-58.03	360.23	7.64	-50.39
COC1=CC(C[NH2+]CC2=CC=C(C3=CC=CC(Cl)=C3)S2)=CC=C1C(=O)[O-]	REAL300018065619	0	44	0.0	-91.03	393.15	12.16	-78.87
COC1=CC(C[NH2+]CC2=CNN=C2C2=CC=C3OCOC3=C2)=CC=C1C(=O)[O-]	REAL300018065620	0	47	0.0	-99.39	391.07	7.39	-92.00
COC1=CC=CC(C2=NNC=C2C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=C1	REAL300018065621	0	48	0.0	-96.33	394.02	8.03	-88.30
COC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=CC=C1OCC(F)(F)F	REAL300018065622	0	48	0.0	-99.62	408.75	9.45	-90.17
COC1=CC(C[NH2+]CC2=CN=C(N3CCCC3)N=C2)=CC=C1C(=O)[O-]	REAL300018065623	0	47	0.0	-98.78	377.60	8.75	-90.03
COC1=CC(CNCC2=CN=C(N3CCCC3)N=C2)=CC=C1C(=O)[O-]	REAL300018065623	1	46	-1.0	-61.59	374.44	7.39	-54.20
COC1=CC(C[NH2+]CC2=CC=C(OCC3=CC=NC=C3)C=C2)=CC=C1C(=O)[O-]	REAL300018065624	0	50	0.0	-95.36	414.72	10.38	-84.98
COC1=CC(C[NH2+]CC2=CC=CC(OCC3=CC=CC=N3)=C2)=CC=C1C(=O)[O-]	REAL300018065625	0	50	0.0	-93.43	412.61	10.46	-82.97
COC1=CC(C[NH2+]CC2=CC=C(OCC[NH+](C)C)C=C2)=CC=C1C(=O)[O-]	REAL300018065626	0	53	1.0	-126.66	416.81	10.56	-116.10
COC1=CC(C[NH2+]CC2=CN(C)N=C2C(C)C)=CC=C1C(=O)[O-]	REAL300018065627	0	46	0.0	-92.89	373.79	8.51	-84.38
COC1=CC(CNCC2=CN(C)N=C2C(C)C)=CC=C1C(=O)[O-]	REAL300018065627	1	45	-1.0	-60.25	370.63	7.14	-53.11
COCCOC1=CC=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=C1	REAL300018065628	0	48	0.0	-91.37	393.56	8.37	-83.00
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1Cl	REAL300018065629	0	41	0.0	-95.45	354.11	8.72	-86.73
COC1=CC(C[NH2+]CC2=CC3=CC(Cl)=CC(Cl)=C3OC2)=CC=C1C(=O)[O-]	REAL300018065630	0	43	0.0	-97.74	387.47	10.42	-87.32
COC1=CC(CNCC2=CSC(C3=CC=CC=N3)=N2)=CC=C1C(=O)[O-]	REAL300018065631	0	41	-1.0	-64.39	365.68	6.43	-57.96
COC1=CC(C[NH2+]CC2=CSC(C3=CC=CC=N3)=N2)=CC=C1C(=O)[O-]	REAL300018065631	1	42	0.0	-90.15	368.84	7.79	-82.36
COC1=CC(CNCC2=CC3=C(C=C2[N+](=O)[O-])OCCO3)=CC=C1C(=O)[O-]	REAL300018065632	0	44	-1.0	-63.77	371.61	7.41	-56.36
COC1=CC(C[NH2+]CC2=CC3=C(C=C2[N+](=O)[O-])OCCO3)=CC=C1C(=O)[O-]	REAL300018065632	1	45	0.0	-92.93	372.84	8.60	-84.33
COC1=CC(CNCC2=NC3=CC=CC=C3N2C(C)C)=CC=C1C(=O)[O-]	REAL300018065633	0	48	-1.0	-62.91	386.81	9.10	-53.81
COC1=CC(C[NH2+]CC2=NC3=CC=CC=C3N2C(C)C)=CC=C1C(=O)[O-]	REAL300018065633	1	49	0.0	-94.72	389.97	10.44	-84.28
COC1=CC(CNCC2=CC(Br)=CN=C2OC)=CC=C1C(=O)[O-]	REAL300018065634	0	39	-1.0	-57.69	352.78	4.86	-52.83
COC1=CC(C[NH2+]CC2=CC(Br)=CN=C2OC)=CC=C1C(=O)[O-]	REAL300018065634	1	40	0.0	-88.93	355.64	6.25	-82.68
COC1=CC(C[NH2+]CC2=CC=CN=C2OC)=CC=C1C(=O)[O-]	REAL300018065635	0	40	0.0	-87.50	334.32	5.65	-81.85
COC1=CC(CNCC2=CC=CN=C2OC)=CC=C1C(=O)[O-]	REAL300018065635	1	39	-1.0	-59.61	331.44	4.27	-55.34
COC1=CC(C[NH2+]CC2=CC=C(Br)C=N2)=CC=C1C(=O)[O-]	REAL300018065636	0	36	0.0	-91.43	324.87	7.65	-83.78
COC1=CC(CNCC2=CC=C(Br)C=N2)=CC=C1C(=O)[O-]	REAL300018065636	1	35	-1.0	-57.94	321.71	6.28	-51.66
COC1=CC(C[NH2+]CC2=CN=C(N3CCOCC3)S2)=CC=C1C(=O)[O-]	REAL300018065637	0	46	0.0	-93.10	382.27	6.18	-86.92
COC1=CC(CNCC2=CN=C(N3CCOCC3)S2)=CC=C1C(=O)[O-]	REAL300018065637	1	45	-1.0	-59.21	379.11	4.82	-54.39
COC1=CC(C[NH2+]CC2=CC=CC3=NC=CC=C23)=CC=C1C(=O)[O-]	REAL300018065638	0	42	0.0	-98.61	344.67	9.12	-89.49
COC1=CC(C[NH2+]CC2=CC=CC(OCC(F)(F)F)=C2)=CC=C1C(=O)[O-]	REAL300018065639	0	44	0.0	-92.48	379.51	9.56	-82.92
COC1=CC(C[NH2+]CC2=CC=CC3=C2OCCO3)=CC=C1C(=O)[O-]	REAL300018065640	0	43	0.0	-87.61	351.45	8.09	-79.52
COC1=CC(CNCC2=CC=CC3=C2OCCO3)=CC=C1C(=O)[O-]	REAL300018065640	1	42	-1.0	-59.43	348.77	6.70	-52.73
COC1=CC(C[NH2+]CC2=CC=CC3=C2OCCCO3)=CC=C1C(=O)[O-]	REAL300018065641	0	46	0.0	-89.87	370.21	8.85	-81.02
COC1=CC(CNCC2=CC=CC3=C2OCCCO3)=CC=C1C(=O)[O-]	REAL300018065641	1	45	-1.0	-58.29	367.24	7.48	-50.81
COC1=CC(C[NH2+]C2CC(C3=CC=CC(Cl)=C3)C2)=CC=C1C(=O)[O-]	REAL300018065642	0	44	0.0	-89.10	369.10	11.18	-77.92
COC1=CC(C[NH2+]C2CC(C3=CC=CC(Br)=C3)C2)=CC=C1C(=O)[O-]	REAL300018065643	0	44	0.0	-88.96	373.67	11.28	-77.68
COC1=CC(C[NH2+]C2CC(C3=CC=CC=C3Cl)C2)=CC=C1C(=O)[O-]	REAL300018065644	0	44	0.0	-88.51	365.06	11.07	-77.44
COC1=CC(C[NH2+]CC2=CN=C(C3=CC=CC=C3)N=C2)=CC=C1C(=O)[O-]	REAL300018065645	0	45	0.0	-99.83	377.74	10.15	-89.68
COC1=CC(CNCC2=CN=C(C3=CC=CC=C3)N=C2)=CC=C1C(=O)[O-]	REAL300018065645	1	44	-1.0	-61.87	374.59	8.80	-53.07
COC1=CC(C[NH2+]CC2=CN=C(N3CCOCC3)N=C2)=CC=C1C(=O)[O-]	REAL300018065646	0	48	0.0	-99.71	386.73	7.25	-92.46
COC1=CC(CNCC2=CN=C(N3CCOCC3)N=C2)=CC=C1C(=O)[O-]	REAL300018065646	1	47	-1.0	-61.33	383.57	5.89	-55.44
CCCN1C2=CC=CC=C2N=C1CNCC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065647	0	48	-1.0	-63.03	391.28	9.59	-53.44
CCCN1C2=CC=CC=C2N=C1C[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065647	1	49	0.0	-93.68	394.35	10.94	-82.74
CCCOC1=CC=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=C1	REAL300018065648	0	47	0.0	-89.63	381.43	9.90	-79.73
C#CCCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1	REAL300018065649	0	46	0.0	-92.50	387.21	10.42	-82.08
COC1=CC(C[NH2+]CC2=CC(C3=CC=CC=C3)=CS2)=CC=C1C(=O)[O-]	REAL300018065650	0	44	0.0	-90.76	374.63	11.45	-79.31
COC1=CC(C[NH2+]CC2=CC=C(F)C(C3=CC=CS3)=C2)=CC=C1C(=O)[O-]	REAL300018065651	0	44	0.0	-96.82	385.29	11.64	-85.18
COC1=CC(C[NH2+]CC2=CC3=C(C)NN=C3N=C2)=CC=C1C(=O)[O-]	REAL300018065652	0	42	0.0	-106.56	351.64	7.39	-99.17
COC1=CC(C[NH2+]CC2=CC=CC(OC3CCCC3)=C2)=CC=C1C(=O)[O-]	REAL300018065653	0	51	0.0	-89.27	402.67	11.07	-78.20
CCC1=NC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)S1	REAL300018065654	0	39	0.0	-90.60	336.76	7.59	-83.01
CCC1=NC=C(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)S1	REAL300018065654	1	38	-1.0	-57.65	333.61	6.22	-51.43
COC1=CC(C[NH2+]CC2=CC=CC=C2N2C=NC=N2)=CC=C1C(=O)[O-]	REAL300018065655	0	43	0.0	-80.87	352.90	11.97	-68.90
COC1=CC(C[NH2+]CC2=CN(C)N=C2C2=CC=CN=C2)=CC=C1C(=O)[O-]	REAL300018065656	0	46	0.0	-97.69	382.46	8.29	-89.40
COC1=CC(C[NH2+]CC2=CN(C)N=C2C2=CC=NC=C2)=CC=C1C(=O)[O-]	REAL300018065657	0	46	0.0	-96.04	382.59	8.29	-87.75
COC1=CC(C[NH2+]CC2=CN=C3C=CC=CN23)=CC=C1C(=O)[O-]	REAL300018065658	0	40	0.0	-97.58	335.42	9.31	-88.27
COC1=CC(CNCC2=CN=C3C=CC=CN23)=CC=C1C(=O)[O-]	REAL300018065658	1	39	-1.0	-62.24	332.27	7.94	-54.30
COC1=CC(C[NH2+]CC2=CN=C(N(C)C)S2)=CC=C1C(=O)[O-]	REAL300018065659	0	41	0.0	-89.68	350.80	7.88	-81.80
COC1=CC(CNCC2=CN=C(N(C)C)S2)=CC=C1C(=O)[O-]	REAL300018065659	1	40	-1.0	-59.36	347.04	6.43	-52.93
COC1=CC(C[NH2+]CC2=CC=CC(OC(C)C)=C2)=CC=C1C(=O)[O-]	REAL300018065660	0	47	0.0	-89.47	377.86	9.72	-79.75
COC1=CC(C[NH2+]CC2=CN(C)N=C2C2=CC3=CC=CC=C3O2)=CC=C1C(=O)[O-]	REAL300018065661	0	50	0.0	-89.30	417.45	10.89	-78.41
COC1=CC(CNCC2=CSC(C3=CC=C(C)C=C3)=N2)=CC=C1C(=O)[O-]	REAL300018065662	0	45	-1.0	-58.83	391.68	8.98	-49.85
COC1=CC(C[NH2+]CC2=CSC(C3=CC=C(C)C=C3)=N2)=CC=C1C(=O)[O-]	REAL300018065662	1	46	0.0	-88.21	394.83	10.33	-77.88
COC1=CC(CNCC2=CSC(C(C)C)=N2)=CC=C1C(=O)[O-]	REAL300018065663	0	41	-1.0	-57.93	353.19	6.54	-51.39
COC1=CC(C[NH2+]CC2=CSC(C(C)C)=N2)=CC=C1C(=O)[O-]	REAL300018065663	1	42	0.0	-85.72	356.34	7.91	-77.81
COC1=CC(CNCC2=CSC(C3CC3)=N2)=CC=C1C(=O)[O-]	REAL300018065664	0	39	-1.0	-58.40	341.87	6.73	-51.67
COC1=CC(C[NH2+]CC2=CSC(C3CC3)=N2)=CC=C1C(=O)[O-]	REAL300018065664	1	40	0.0	-86.57	345.03	8.10	-78.47
COC1=CC(C[NH2+]CC2=CC=CC(OCC3=CC=CC=C3F)=C2)=CC=C1C(=O)[O-]	REAL300018065665	0	51	0.0	-92.58	423.56	12.32	-80.26
COC1=CC(CNCC2=CSC(COC3=CC=CC=C3)=N2)=CC=C1C(=O)[O-]	REAL300018065666	0	46	-1.0	-61.08	401.86	7.82	-53.26
CCC1=NC(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)=CS1	REAL300018065667	0	38	-1.0	-57.24	333.47	5.97	-51.27
CCC1=NC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=CS1	REAL300018065667	1	39	0.0	-85.76	336.63	7.34	-78.42
COC1=CC(C[NH2+]C(C)CCC2=CC=CC(F)=C2)=CC=C1C(=O)[O-]	REAL300018065668	0	46	0.0	-89.25	371.95	11.07	-78.18
COC1=CC(C[NH2+]C(C)CCC2=CC=CC(C)=C2)=CC=C1C(=O)[O-]	REAL300018065669	0	49	0.0	-86.32	386.95	11.67	-74.65
COC1=CC(C[NH2+]C(C)CCC2=CC=CC(C(F)(F)F)=C2)=CC=C1C(=O)[O-]	REAL300018065670	0	49	0.0	-89.82	404.28	12.00	-77.82
COC1=CC(C[NH2+]C(C)CCC2=CC=C(C)C=C2)=CC=C1C(=O)[O-]	REAL300018065671	0	49	0.0	-86.13	386.94	11.68	-74.45
COC1=CC(C[NH2+]C2CCN(C(C)C3=CC=CC=C3)C2)=CC=C1C(=O)[O-]	REAL300018065672	0	52	0.0	-85.51	404.71	9.60	-75.91
COC1=CC(C[NH2+]CC2=CN(C)N=C2C2=CC=C([N+](=O)[O-])C=C2)=CC=C1C(=O)[O-]	REAL300018065673	0	49	0.0	-102.57	416.20	10.70	-91.87
COC1=CC(CNC2CC[NH+](CC3CC3)CC2)=CC=C1C(=O)[O-]	REAL300018065674	0	49	0.0	-81.38	374.27	9.12	-72.26
COC1=CC(C[NH2+]C2CC[NH+](CC3CC3)CC2)=CC=C1C(=O)[O-]	REAL300018065674	1	50	1.0	-149.02	375.66	10.32	-138.70
COC1=CC(CNCC2=CSC(COC3=CC=C(C)C=C3)=N2)=CC=C1C(=O)[O-]	REAL300018065675	0	49	-1.0	-61.97	423.26	8.49	-53.48
COC1=CC(C[NH2+]C(C)CCC2=CC=C(OCC=C(C)C)C=C2)=CC=C1C(=O)[O-]	REAL300018065676	0	60	0.0	-88.85	469.23	13.26	-75.59
COC1=CC(CNCC2=CSC(C(C)(C)C)=N2)=CC=C1C(=O)[O-]	REAL300018065677	0	44	-1.0	-57.05	372.13	7.05	-50.00
COC1=CC(C[NH2+]CC2=CSC(C(C)(C)C)=N2)=CC=C1C(=O)[O-]	REAL300018065677	1	45	0.0	-85.43	375.28	8.42	-77.01
COC1=CC(CNCC2=CSC(C3=CSC=C3)=N2)=CC=C1C(=O)[O-]	REAL300018065678	0	39	-1.0	-58.86	361.30	7.24	-51.62
COC1=CC(C[NH2+]CC2=CSC(C3=CSC=C3)=N2)=CC=C1C(=O)[O-]	REAL300018065678	1	40	0.0	-88.06	364.46	8.60	-79.46
COC1=CC(C[NH2+]CC2=CC=C(C3=CC=CC(F)=C3)S2)=CC=C1C(=O)[O-]	REAL300018065679	0	44	0.0	-91.96	382.83	11.72	-80.24
COC1=CC(C[NH2+]C2CCN(C3=CC=C(F)C=C3F)CC2)=CC=C1C(=O)[O-]	REAL300018065680	0	49	0.0	-88.40	385.65	9.25	-79.15
COC1=CC(C[NH2+]CC2=CC3=NC=CN=C3C=C2)=CC=C1C(=O)[O-]	REAL300018065681	0	41	0.0	-99.06	344.62	7.29	-91.77
COC1=CC(C[NH2+]CC2=CC=CC=C2OC2CCCC2)=CC=C1C(=O)[O-]	REAL300018065682	0	51	0.0	-83.05	401.24	11.14	-71.91
COC1=CC(CNCC2=CC=CC=C2OC2CCCC2)=CC=C1C(=O)[O-]	REAL300018065682	1	50	-1.0	-56.86	399.41	9.76	-47.10
COC1=CC(CNCC2=CN3C=C(Cl)C=CC3=N2)=CC=C1C(=O)[O-]	REAL300018065683	0	39	-1.0	-60.28	349.12	8.52	-51.76
COC1=CC(C[NH2+]CC2=CN3C=C(Cl)C=CC3=N2)=CC=C1C(=O)[O-]	REAL300018065683	1	40	0.0	-90.67	352.28	9.89	-80.78
COC1=CC(C[NH2+]CC2=CN=C(C(C)(C)C)S2)=CC=C1C(=O)[O-]	REAL300018065684	0	45	0.0	-90.04	375.42	8.66	-81.38
COC1=CC(CNCC2=CN=C(C(C)(C)C)S2)=CC=C1C(=O)[O-]	REAL300018065684	1	44	-1.0	-57.58	372.26	7.29	-50.29
COC1=CC(CNC2CC[NH+](CC(C)C)CC2)=CC=C1C(=O)[O-]	REAL300018065685	0	51	0.0	-80.92	381.93	9.02	-71.90
COC1=CC(C[NH2+]C2CC[NH+](CC(C)C)CC2)=CC=C1C(=O)[O-]	REAL300018065685	1	52	1.0	-148.59	382.94	10.20	-138.39
COC1=CC(C[NH2+]CC2=C(C)SC(C)=C2)=CC=C1C(=O)[O-]	REAL300018065686	0	40	0.0	-88.16	337.68	9.40	-78.76
COC1=CC(C[NH2+]CC2=CC=C(C3=CC=C(C)C=C3)S2)=CC=C1C(=O)[O-]	REAL300018065687	0	47	0.0	-90.01	397.82	12.33	-77.68
COC1=CC(CNCC2=CC([N+](=O)[O-])=CC=C2OC(F)F)=CC=C1C(=O)[O-]	REAL300018065688	0	42	-1.0	-61.05	371.71	7.79	-53.26
COC1=CC(C[NH2+]CC2=CC([N+](=O)[O-])=CC=C2OC(F)F)=CC=C1C(=O)[O-]	REAL300018065688	1	43	0.0	-100.58	374.68	9.18	-91.40
COC1=CC(C[NH2+]CC2=CC(Cl)=CC(Cl)=C2OC)=CC=C1C(=O)[O-]	REAL300018065689	0	41	0.0	-91.83	370.89	9.31	-82.52
COC1=CC(CNCC2=CC(Cl)=CC(Cl)=C2OC)=CC=C1C(=O)[O-]	REAL300018065689	1	40	-1.0	-57.89	368.04	7.92	-49.97
C#CCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1	REAL300018065690	0	43	0.0	-94.32	365.72	9.65	-84.67
COC1=CC(C[NH2+]CC2=CC=C(OC3=CC(F)=CC(F)=C3)C=C2)=CC=C1C(=O)[O-]	REAL300018065691	0	48	0.0	-93.29	411.82	11.93	-81.36
CCOC1=C(OC)C=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1OC	REAL300018065692	0	52	0.0	-100.62	422.34	8.93	-91.69
COC1=CC(C[NH2+]C2CCN(CC3=CC=NC=C3)CC2)=CC=C1C(=O)[O-]	REAL300018065693	0	51	0.0	-88.60	395.62	7.68	-80.92
COC1=CC(CNC2CC[NH+](C(C)(C)C)CC2)=CC=C1C(=O)[O-]	REAL300018065694	0	51	0.0	-78.38	371.95	8.32	-70.06
COC1=CC(C[NH2+]C2CC[NH+](C(C)(C)C)CC2)=CC=C1C(=O)[O-]	REAL300018065694	1	52	1.0	-144.91	373.29	9.51	-135.40
COCCCOC1=CC=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=C1	REAL300018065695	0	51	0.0	-91.51	415.10	8.97	-82.54
COC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=CC=C1SC	REAL300018065696	0	45	0.0	-96.06	377.49	9.22	-86.84
CCC(C)OC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=CC=C1OC	REAL300018065697	0	54	0.0	-95.74	427.86	10.40	-85.34
C=C(C)COC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=CC=C1OC	REAL300018065698	0	52	0.0	-96.80	421.50	10.34	-86.46
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1OCCC(C)C	REAL300018065699	0	57	0.0	-95.88	449.75	11.09	-84.79
COC1=CC(C[NH2+]C2CCN(CCN3CCOCC3)CC2)=CC=C1C(=O)[O-]	REAL300018065700	0	58	0.0	-86.34	428.93	4.82	-81.52
CCOCC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=CC=C1OC	REAL300018065701	0	51	0.0	-89.90	412.17	9.08	-80.82
COC1=CC(C[NH2+]CC2=CC(C3=CC=CC=C3)=NN2)=CC=C1C(=O)[O-]	REAL300018065702	0	44	0.0	-99.50	367.98	8.80	-90.70
COC1=CC(CNCC2=CC(C3=CC=CC=C3)=NN2)=CC=C1C(=O)[O-]	REAL300018065702	1	43	-1.0	-61.55	364.83	7.43	-54.12
CCOC1=CC=C([N+](=O)[O-])C=C1CNCC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065703	0	45	-1.0	-59.64	383.81	8.45	-51.19
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065703	1	46	0.0	-94.49	386.78	9.83	-84.66
COC1=CC(CNCC2=C(OCC(F)(F)F)N(C)N=C2C)=CC=C1C(=O)[O-]	REAL300018065704	0	46	-1.0	-61.82	402.83	6.03	-55.79
COC1=CC(C[NH2+]CC2=C(OCC(F)(F)F)N(C)N=C2C)=CC=C1C(=O)[O-]	REAL300018065704	1	47	0.0	-91.42	405.99	7.39	-84.03
CCCC(CC1=CC=CC=C1)[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065705	0	49	0.0	-81.39	374.22	11.39	-70.00
COC1=CC(CNCC2=CN(C3=CC=CC=C3)N=N2)=CC=C1C(=O)[O-]	REAL300018065706	0	42	-1.0	-65.13	358.33	7.33	-57.80
COC1=CC(CNCC2=NC(C3=CC=CC=C3)=CS2)=CC=C1C(=O)[O-]	REAL300018065707	0	42	-1.0	-59.63	368.52	8.28	-51.35
COC1=CC(C[NH2+]CC2=NC(C3=CC=CC=C3)=CS2)=CC=C1C(=O)[O-]	REAL300018065707	1	43	0.0	-90.82	371.73	9.64	-81.18
CCN1N=C(C)C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=C1C	REAL300018065708	0	46	0.0	-92.06	371.25	8.47	-83.59
CCN1N=C(C)C(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)=C1C	REAL300018065708	1	45	-1.0	-59.99	368.10	7.12	-52.87
COC1=CC(C[NH2+]C(C)CCC2=CC=C(C(F)(F)F)C=C2)=CC=C1C(=O)[O-]	REAL300018065709	0	49	0.0	-91.40	404.27	12.01	-79.39
C=CCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1Cl	REAL300018065710	0	45	0.0	-95.68	388.87	10.23	-85.45
COC1=CC(C[NH2+]CC2=CN=C(C3=CC=CC=C3)S2)=CC=C1C(=O)[O-]	REAL300018065711	0	43	0.0	-92.54	373.61	9.89	-82.65
COC1=CC(CNCC2=CN=C(C3=CC=CC=C3)S2)=CC=C1C(=O)[O-]	REAL300018065711	1	42	-1.0	-59.47	370.45	8.53	-50.94
COCCC(CC1=CC=CC(F)=C1)[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065712	0	50	0.0	-88.22	401.30	9.96	-78.26
COC1=CC(C[NH2+]C2CCCC2CCC(C)C)=CC=C1C(=O)[O-]	REAL300018065713	0	52	0.0	-83.31	390.42	11.09	-72.22
CCCCC1CCCC1[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065714	0	49	0.0	-83.07	372.85	10.57	-72.50
COC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=C2OC(C)CC2=C1	REAL300018065715	0	49	0.0	-87.02	395.00	8.74	-78.28
COC1=CC(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)=C2OC(C)CC2=C1	REAL300018065715	1	48	-1.0	-59.46	391.86	7.38	-52.08
COC1=CC(C[NH2+]CC2=NN(C)C3=CC=CC=C32)=CC=C1C(=O)[O-]	REAL300018065716	0	43	0.0	-91.38	358.52	8.79	-82.59
COC1=CC(CNCC2=NN(C)C3=CC=CC=C32)=CC=C1C(=O)[O-]	REAL300018065716	1	42	-1.0	-60.82	355.37	7.43	-53.39
COC1=CC(C[NH2+]CC2=C3C=CC=CC3=NN2)=CC=C1C(=O)[O-]	REAL300018065717	0	40	0.0	-102.67	335.46	7.49	-95.18
COC1=CC(C[NH2+]CC2=CC=C(N(C)C)C(F)=C2)=CC=C1C(=O)[O-]	REAL300018065718	0	45	0.0	-95.70	369.49	8.42	-87.28
COC1=CC(CNCC2=NC=CN2CC(F)(F)F)=CC=C1C(=O)[O-]	REAL300018065719	0	39	-1.0	-61.80	342.97	7.00	-54.80
COC1=CC(C[NH2+]CC2=NC=CN2CC(F)(F)F)=CC=C1C(=O)[O-]	REAL300018065719	1	40	0.0	-92.61	346.10	8.35	-84.26
COC1=CC(CNC2CC[NH+](C3CCCCC3C)CC2)=CC=C1C(=O)[O-]	REAL300018065720	0	58	0.0	-79.83	411.45	10.41	-69.42
COC1=CC(C[NH2+]C2CC[NH+](C3CCCCC3C)CC2)=CC=C1C(=O)[O-]	REAL300018065720	1	59	1.0	-150.63	412.84	11.61	-139.02
COC1=CC(C[NH2+]C(CC2=CC=CC(Cl)=C2)CC(C)C)=CC=C1C(=O)[O-]	REAL300018065721	0	52	0.0	-81.40	404.34	12.70	-68.70
COC1=CC(CNCC2=CSC(C3=CC=C4OCOC4=C3)=N2)=CC=C1C(=O)[O-]	REAL300018065722	0	45	-1.0	-60.65	396.31	6.97	-53.68
COC1=CC(C[NH2+]CC2=CSC(C3=CC=C4OCOC4=C3)=N2)=CC=C1C(=O)[O-]	REAL300018065722	1	46	0.0	-93.19	399.47	8.33	-84.86
COC1=CC(C[NH2+]CC2=CC=C3OC(C)(C)CC3=C2)=CC=C1C(=O)[O-]	REAL300018065723	0	48	0.0	-93.56	386.00	10.12	-83.44
COC1=CC(CNCC2=COC(C3=CC=CC=C3)=N2)=CC=C1C(=O)[O-]	REAL300018065724	0	42	-1.0	-61.82	362.08	5.94	-55.88
COC1=CC(C[NH2+]CC2=COC(C3=CC=CC=C3)=N2)=CC=C1C(=O)[O-]	REAL300018065724	1	43	0.0	-91.05	365.24	7.31	-83.74
COC1=CC(CNCC2=CSC(C3=CC=CS3)=N2)=CC=C1C(=O)[O-]	REAL300018065725	0	39	-1.0	-59.96	361.90	7.33	-52.63
COC1=CC(C[NH2+]CC2=CSC(C3=CC=CS3)=N2)=CC=C1C(=O)[O-]	REAL300018065725	1	40	0.0	-88.27	365.05	8.69	-79.58
COC1=CC(C[NH2+]C(C)CC2=CSC=C2)=CC=C1C(=O)[O-]	REAL300018065726	0	40	0.0	-81.51	333.58	9.14	-72.37
COC1=CC(C[NH2+]CC2CCCCCCC2)=CC=C1C(=O)[O-]	REAL300018065727	0	49	0.0	-86.93	351.25	10.06	-76.87
COC1=CC(C[NH2+]CC2=CNN=C2C2=CC=CC(C)=C2)=CC=C1C(=O)[O-]	REAL300018065728	0	47	0.0	-92.39	386.42	9.40	-82.99
COC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=CC(C(F)(F)F)=C1	REAL300018065729	0	44	0.0	-95.66	376.81	9.16	-86.50
COC1=CC(C[NH2+]CC2=CC=C(Br)C=C2Cl)=CC=C1C(=O)[O-]	REAL300018065730	0	37	0.0	-89.38	342.57	9.93	-79.45
COC1=CC(CNCC2=CC=C(Br)C=C2Cl)=CC=C1C(=O)[O-]	REAL300018065730	1	36	-1.0	-57.01	341.11	8.54	-48.47
COC1=CC(C[NH2+]C(C)CSC(C)(C)C)=CC=C1C(=O)[O-]	REAL300018065731	0	46	0.0	-80.38	364.86	9.65	-70.73
COC1=CC(C[NH2+]CC2=CN=C(N(C)C)N2C)=CC=C1C(=O)[O-]	REAL300018065732	0	45	0.0	-95.23	367.22	7.94	-87.29
COC1=CC(CNCC2=CN=C(N(C)C)N2C)=CC=C1C(=O)[O-]	REAL300018065732	1	44	-1.0	-60.83	364.06	6.58	-54.25
COC1=CC(CNCC2=NC(C3=CC=CC=C3)=CN2)=CC=C1C(=O)[O-]	REAL300018065733	0	43	-1.0	-62.94	364.35	7.83	-55.11
COC1=CC(C[NH2+]CC2=NC(C3=CC=CC=C3)=CN2)=CC=C1C(=O)[O-]	REAL300018065733	1	44	0.0	-94.93	367.50	9.18	-85.75
COC1=CC(C[NH2+]CC2=CC=C(OCC(C)C)C=C2)=CC=C1C(=O)[O-]	REAL300018065734	0	50	0.0	-91.26	401.54	10.59	-80.67
COCCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1	REAL300018065735	0	48	0.0	-93.59	393.56	8.37	-85.22
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065736	0	46	0.0	-84.07	384.72	11.58	-72.49
COC1=CC(C[NH2+]CC2CCCC(C)(C)C2)=CC=C1C(=O)[O-]	REAL300018065737	0	49	0.0	-86.95	363.56	10.10	-76.85
COC1=CC(C[NH2+]CC2=CC=C(OC(F)F)C(Cl)=C2)=CC=C1C(=O)[O-]	REAL300018065738	0	41	0.0	-96.88	363.86	8.99	-87.89
COC1=CC(CNCC2=CSC(C3=CC=CC([N+](=O)[O-])=C3)=N2)=CC=C1C(=O)[O-]	REAL300018065739	0	44	-1.0	-60.62	398.47	8.97	-51.65
COC1=CC(C[NH2+]CC2=CSC(C3=CC=CC([N+](=O)[O-])=C3)=N2)=CC=C1C(=O)[O-]	REAL300018065739	1	45	0.0	-96.85	401.62	10.33	-86.52
COC1=CC(C[NH2+]CC2=CC=C(N(C)C)C=C2C)=CC=C1C(=O)[O-]	REAL300018065740	0	48	0.0	-87.81	375.10	9.79	-78.02
COC1=CC(C[NH2+]CC2=CC=C3CCCC3=C2)=CC=C1C(=O)[O-]	REAL300018065741	0	44	0.0	-88.94	354.11	10.78	-78.16
COC1=CC(C[NH2+]C(C)CC2=CC=CC=C2C)=CC=C1C(=O)[O-]	REAL300018065742	0	46	0.0	-82.52	359.39	10.66	-71.86
COC1=CC(C[NH2+]C(C)CC2=CC=CC(C)=C2)=CC=C1C(=O)[O-]	REAL300018065743	0	46	0.0	-81.06	364.78	10.89	-70.17
COC1=CC2=C(C=C1C[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1)OCO2	REAL300018065744	0	44	0.0	-90.35	362.73	6.89	-83.46
COC1=CC2=C(C=C1CNCC1=CC=C(C(=O)[O-])C(OC)=C1)OCO2	REAL300018065744	1	43	-1.0	-59.82	359.90	5.50	-54.32
COC1=CC(Cl)=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1OC	REAL300018065745	0	45	0.0	-89.55	379.15	8.55	-81.00
COC1=CC(Cl)=C(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1OC	REAL300018065745	1	44	-1.0	-58.86	376.09	7.18	-51.68
COC1=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)SC=C1	REAL300018065746	0	38	0.0	-81.44	328.69	7.28	-74.16
COC1=C(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)SC=C1	REAL300018065746	1	37	-1.0	-56.55	325.54	5.92	-50.63
COC1=CC(C[NH2+]CC2=CC=CC(OCC(C)C)=C2)=CC=C1C(=O)[O-]	REAL300018065747	0	50	0.0	-89.40	401.54	10.59	-78.81
COC1=CC(C[NH2+]CC2=CC=C(F)C3=CC=CC=C23)=CC=C1C(=O)[O-]	REAL300018065748	0	43	0.0	-97.95	355.11	11.04	-86.91
C=CCOC1=C(Cl)C=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1OC	REAL300018065749	0	49	0.0	-99.70	422.04	10.23	-89.47
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1CN1C=CC=N1	REAL300018065750	0	51	0.0	-97.48	420.67	9.87	-87.61
COC1=CC(C[NH2+]CC2=CC=CC=C2OCC(C)C)=CC=C1C(=O)[O-]	REAL300018065751	0	50	0.0	-83.26	400.14	10.66	-72.60
COC1=CC(CNCC2=CC=CC=C2OCC(C)C)=CC=C1C(=O)[O-]	REAL300018065751	1	49	-1.0	-56.91	397.32	9.27	-47.64
COC1=CC(C[NH2+]CC2=CC=CC3=C2OC(C)(C)C3)=CC=C1C(=O)[O-]	REAL300018065752	0	48	0.0	-83.27	385.88	10.09	-73.18
COC1=CC(CNCC2=CC=CC3=C2OC(C)(C)C3)=CC=C1C(=O)[O-]	REAL300018065752	1	47	-1.0	-58.71	382.64	8.72	-49.99
COC1=CC(CNCC2=C(Cl)C=NC=C2Cl)=CC=C1C(=O)[O-]	REAL300018065753	0	35	-1.0	-55.59	328.88	6.56	-49.03
COC1=CC(C[NH2+]CC2=C(Cl)C=NC=C2Cl)=CC=C1C(=O)[O-]	REAL300018065753	1	36	0.0	-83.72	332.04	7.91	-75.81
COC1=CC(CNCC2=NC3=C(CCCC3)S2)=CC=C1C(=O)[O-]	REAL300018065754	0	42	-1.0	-57.97	353.95	7.26	-50.71
COC1=CC(C[NH2+]CC2=NC3=C(CCCC3)S2)=CC=C1C(=O)[O-]	REAL300018065754	1	43	0.0	-86.94	357.10	8.62	-78.32
COC1=CC(CNCC2=CC=NC=C2Br)=CC=C1C(=O)[O-]	REAL300018065755	0	35	-1.0	-58.22	319.06	6.24	-51.98
COC1=CC(C[NH2+]CC2=CC=NC=C2Br)=CC=C1C(=O)[O-]	REAL300018065755	1	36	0.0	-89.44	319.43	7.67	-81.77
COC1=CC(CNCC2=CC=NC=C2Cl)=CC=C1C(=O)[O-]	REAL300018065756	0	35	-1.0	-57.19	312.80	6.20	-50.99
COC1=CC(C[NH2+]CC2=CC=NC=C2Cl)=CC=C1C(=O)[O-]	REAL300018065756	1	36	0.0	-90.16	315.82	7.57	-82.59
COC1=CC(C[NH2+]CC(C)(C)N2CCOCC2)=CC=C1C(=O)[O-]	REAL300018065757	0	49	0.0	-86.63	361.79	5.89	-80.74
COC1=CC(C[NH2+]CC2=CC(F)=CC(Br)=C2)=CC=C1C(=O)[O-]	REAL300018065758	0	37	0.0	-96.28	336.29	9.55	-86.73
COC1=CC(CNCC2=CC(F)=CC(Br)=C2)=CC=C1C(=O)[O-]	REAL300018065758	1	36	-1.0	-56.56	333.13	8.20	-48.36
COC1=CC(C[NH2+]C(C)CC2=CC=C(F)C=C2Cl)=CC=C1C(=O)[O-]	REAL300018065759	0	43	0.0	-81.80	357.74	11.09	-70.71
COC1=CC(C[NH2+]CC2=CN(C)N=C2C2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300018065760	0	47	0.0	-92.55	387.87	10.03	-82.52
CCC1=NC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=N1	REAL300018065761	0	41	0.0	-97.33	341.53	7.46	-89.87
CCC1=NC=C(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)C=N1	REAL300018065761	1	40	-1.0	-59.53	338.38	6.10	-53.43
COC1=CC(C[NH2+]CC2=CC=CC(N3C=CC=N3)=C2)=CC=C1C(=O)[O-]	REAL300018065762	0	44	0.0	-92.29	366.93	10.07	-82.22
COC1=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C=C2[N+](=O)[O-])=CC=C1C(=O)[O-]	REAL300018065763	0	42	0.0	-98.60	367.51	10.46	-88.14
COC1=CC(CNCC2=CC=C(C(F)(F)F)C=C2[N+](=O)[O-])=CC=C1C(=O)[O-]	REAL300018065763	1	41	-1.0	-63.53	366.24	9.27	-54.26
COC1=CC(C[NH2+]CC2=CC3=CC=NC=C3C=C2)=CC=C1C(=O)[O-]	REAL300018065764	0	42	0.0	-97.64	349.58	9.35	-88.29
COC1=CC(C[NH2+]CC2=CC(C)=C(Br)S2)=CC=C1C(=O)[O-]	REAL300018065765	0	37	0.0	-91.59	340.07	9.31	-82.28
COC1=CC(C[NH2+]CC2=CC=CC3=NNC=C32)=CC=C1C(=O)[O-]	REAL300018065766	0	40	0.0	-101.47	334.70	7.57	-93.90
COC1=CC(C[NH2+]CC2=CC=CC3=CNN=C32)=CC=C1C(=O)[O-]	REAL300018065767	0	40	0.0	-84.91	334.85	7.56	-77.35
COC1=CC(C[NH2+]CC2=CC3=CC(Br)=CC=C3O2)=CC=C1C(=O)[O-]	REAL300018065768	0	40	0.0	-94.73	357.75	10.01	-84.72
COC1=CC(CNCC2=CC3=CC(Br)=CC=C3O2)=CC=C1C(=O)[O-]	REAL300018065768	1	39	-1.0	-59.20	354.60	8.65	-50.55
COC1=CC(C[NH2+]CC2=CN=C3CCCN23)=CC=C1C(=O)[O-]	REAL300018065769	0	41	0.0	-93.91	334.58	8.45	-85.46
COC1=CC(CNCC2=CN=C3CCCN23)=CC=C1C(=O)[O-]	REAL300018065769	1	40	-1.0	-62.26	331.43	7.09	-55.17
COC1=CC(C[NH2+]C2CCN(S(C)(=O)=O)CC2)=CC=C1C(=O)[O-]	REAL300018065770	0	45	0.0	-98.81	362.31	4.70	-94.11
COC1=CC(F)=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=C1	REAL300018065771	0	41	0.0	-94.21	344.49	8.24	-85.97
COC1=CC(F)=CC(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)=C1	REAL300018065771	1	40	-1.0	-57.94	341.34	6.88	-51.06
COC1=CC(C[NH2+]C(C)CC2=CN=CC=N2)=CC=C1C(=O)[O-]	REAL300018065772	0	41	0.0	-80.56	331.10	7.25	-73.31
COC1=CC(C[NH2+]CC2=CN=C(C(C)(C)C)N=C2)=CC=C1C(=O)[O-]	REAL300018065773	0	47	0.0	-96.82	380.21	8.82	-88.00
COC1=CC(CNCC2=CN=C(C(C)(C)C)N=C2)=CC=C1C(=O)[O-]	REAL300018065773	1	46	-1.0	-59.42	377.05	7.47	-51.95
COC1=CC=CC=C1N1CCC([NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)CC1	REAL300018065774	0	53	0.0	-88.15	404.53	8.76	-79.39
COC1=CC(C[NH2+]CC2=CC=C(C)C=C2Cl)=CC=C1C(=O)[O-]	REAL300018065775	0	40	0.0	-84.59	342.69	9.98	-74.61
COC1=CC(CNCC2=CC=C(C)C=C2Cl)=CC=C1C(=O)[O-]	REAL300018065775	1	39	-1.0	-56.97	341.23	8.59	-48.38
COC1=CC=C(OC(F)F)C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=C1	REAL300018065776	0	45	0.0	-90.31	375.94	7.79	-82.52
COC1=CC=C(OC(F)F)C(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)=C1	REAL300018065776	1	44	-1.0	-59.55	372.97	6.40	-53.15
COC1=CC(CNCC2=C(Cl)C=CC=C2OC(F)F)=CC=C1C(=O)[O-]	REAL300018065777	0	40	-1.0	-58.08	357.38	7.55	-50.53
COC1=CC(C[NH2+]CC2=C(Cl)C=CC=C2OC(F)F)=CC=C1C(=O)[O-]	REAL300018065777	1	41	0.0	-83.36	360.54	8.91	-74.45
COC1=CC(C[NH2+]CC2=CC=C([N+](=O)[O-])C(Cl)=C2)=CC=C1C(=O)[O-]	REAL300018065778	0	39	0.0	-110.30	349.25	9.91	-100.39
COC1=CC(CNCC2=CC=C([N+](=O)[O-])C(Cl)=C2)=CC=C1C(=O)[O-]	REAL300018065778	1	38	-1.0	-61.70	346.10	8.55	-53.15
COC1=CC(C[NH2+]CCC2=CC=CC(Cl)=C2)=CC=C1C(=O)[O-]	REAL300018065779	0	40	0.0	-90.99	346.82	10.17	-80.82
COC1=CC(C[NH2+]C2CCCC2C2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300018065780	0	47	0.0	-80.73	359.05	11.56	-69.17
COC1=CC(C[NH2+]CC2=CC=C(OC3=CC=CN=C3)C(C)=C2)=CC=C1C(=O)[O-]	REAL300018065781	0	50	0.0	-94.28	413.88	10.74	-83.54
COC1=CC(C[NH2+]C(C)CC2=CC=C(F)C=C2Br)=CC=C1C(=O)[O-]	REAL300018065782	0	43	0.0	-80.96	360.58	11.22	-69.74
COC1=CC(C[NH2+]CC2=CN=C(C3=CC=C(C)C=C3)S2)=CC=C1C(=O)[O-]	REAL300018065783	0	46	0.0	-92.48	395.00	10.57	-81.91
COC1=CC(CNCC2=CN=C(C3=CC=C(C)C=C3)S2)=CC=C1C(=O)[O-]	REAL300018065783	1	45	-1.0	-59.35	391.85	9.21	-50.14
COC1=CC(C[NH2+]CC2=CC(Cl)=CC3=CC=CN=C32)=CC=C1C(=O)[O-]	REAL300018065784	0	42	0.0	-84.81	365.05	9.91	-74.90
COC1=CC(C[NH2+]CC2=C(Cl)C=CC3=CC=CN=C32)=CC=C1C(=O)[O-]	REAL300018065785	0	42	0.0	-77.95	362.32	9.80	-68.15
COC1=CC(CNCC2=C(Cl)C=CC3=CC=CN=C32)=CC=C1C(=O)[O-]	REAL300018065785	1	41	-1.0	-59.45	359.18	8.43	-51.02
COC1=CC(C[NH2+]CC2=CC=C(F)C3=CC=CN=C23)=CC=C1C(=O)[O-]	REAL300018065786	0	42	0.0	-88.70	353.95	9.45	-79.25
COC1=CC(C[NH2+]CC2=CC(F)=CC3=CC=CN=C32)=CC=C1C(=O)[O-]	REAL300018065787	0	42	0.0	-86.06	354.76	9.48	-76.58
COC1=CC(C[NH2+]CC2=CC=C(Cl)C3=CC=CN=C23)=CC=C1C(=O)[O-]	REAL300018065788	0	42	0.0	-87.85	362.81	9.83	-78.02
COC1=CC(C[NH2+]CC2=CC=C(S(C)=O)C=C2)=CC=C1C(=O)[O-]	REAL300018065789	0	42	0.0	-102.66	360.79	7.46	-95.20
COC1=CC(CNCC2=CC=C([N+](=O)[O-])C=C2Cl)=CC=C1C(=O)[O-]	REAL300018065790	0	38	-1.0	-61.10	348.04	8.60	-52.50
COC1=CC(C[NH2+]CC2=CC=C([N+](=O)[O-])C=C2Cl)=CC=C1C(=O)[O-]	REAL300018065790	1	39	0.0	-100.90	349.50	9.98	-90.92
COC1=CC(C[NH2+]CC2=CC=CN2CCC(C)C)=CC=C1C(=O)[O-]	REAL300018065791	0	50	0.0	-88.93	395.59	11.26	-77.67
COC1=CC(C[NH2+]CC2=CC=C(C3=C(F)C=CC=C3F)O2)=CC=C1C(=O)[O-]	REAL300018065792	0	44	0.0	-92.09	383.31	10.93	-81.16
COC1=CC(CNCC2=CC=C(C3=C(F)C=CC=C3F)O2)=CC=C1C(=O)[O-]	REAL300018065792	1	43	-1.0	-62.71	380.16	9.56	-53.15
COC1=CC(C[NH2+]CC2=CC=C(C3=CC=C(F)C=C3C)O2)=CC=C1C(=O)[O-]	REAL300018065793	0	47	0.0	-92.87	395.77	11.51	-81.36
COC1=CC(CNCC2=CC=C(C3=CC=C(F)C=C3C)O2)=CC=C1C(=O)[O-]	REAL300018065793	1	46	-1.0	-58.55	392.62	10.15	-48.40
CCC1=CC=C(C2=CC=C(C[NH2+]CC3=CC=C(C(=O)[O-])C(OC)=C3)O2)C=C1	REAL300018065794	0	50	0.0	-90.99	411.71	12.20	-78.79
CCC1=CC=C(C2=CC=C(CNCC3=CC=C(C(=O)[O-])C(OC)=C3)O2)C=C1	REAL300018065794	1	49	-1.0	-59.68	408.55	10.84	-48.84
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C(OC(F)F)=C1	REAL300018065795	0	45	0.0	-93.59	375.94	7.80	-85.79
COC1=CC=C(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)C(OC(F)F)=C1	REAL300018065795	1	44	-1.0	-61.88	373.08	6.42	-55.46
COC1=CC(C[NH2+]C2CCOC(C(C)C)C2)=CC=C1C(=O)[O-]	REAL300018065796	0	47	0.0	-86.38	357.57	8.00	-78.38
CCN1C=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C(C2=CC=CC=C2)=N1	REAL300018065797	0	50	0.0	-91.88	409.31	10.93	-80.95
COC1=CC(C[NH2+]CC2=CC=C3CCCCC3=C2)=CC=C1C(=O)[O-]	REAL300018065798	0	47	0.0	-88.43	371.27	11.36	-77.07
COC1=CC(C[NH2+]C2CCC(C3CCCCC3)CC2)=CC=C1C(=O)[O-]	REAL300018065799	0	56	0.0	-82.96	398.54	12.08	-70.88
COC1=CC(C[NH2+]C(C)CC(C)CC(C)C)=CC=C1C(=O)[O-]	REAL300018065800	0	51	0.0	-83.35	379.57	10.25	-73.10
COC1=CC(C[NH2+]CC(C)C2=CC=C(C)C=C2)=CC=C1C(=O)[O-]	REAL300018065801	0	46	0.0	-87.57	366.00	10.86	-76.71
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1C(C)(C)C	REAL300018065802	0	53	0.0	-90.74	409.25	10.85	-79.89
COCC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)O1	REAL300018065803	0	41	0.0	-90.93	344.90	6.89	-84.04
COCC1=CC=C(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)O1	REAL300018065803	1	40	-1.0	-58.83	341.74	5.52	-53.31
COC1=CC(C[NH2+]CC2=CC=CC(OC(C)(C)C)=C2)=CC=C1C(=O)[O-]	REAL300018065804	0	50	0.0	-88.95	388.98	10.01	-78.94
COC1=CC(C[NH2+]CC(C)C2CCCCC2)=CC=C1C(=O)[O-]	REAL300018065805	0	49	0.0	-85.86	364.43	10.32	-75.54
COC1=CC(C[NH2+]CC2=CC=C(S(N)(=O)=O)C=C2)=CC=C1C(=O)[O-]	REAL300018065806	0	42	0.0	-104.04	362.76	3.83	-100.21
COC1=CC(C[NH2+]C2CCC3=CC=CC(Cl)=C3C2)=CC=C1C(=O)[O-]	REAL300018065807	0	44	0.0	-86.55	359.98	10.84	-75.71
CCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C(C)=C1	REAL300018065808	0	47	0.0	-90.89	374.75	9.73	-81.16
COC1=CC(C)=CC=C1C[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065809	0	44	0.0	-83.65	358.13	8.90	-74.75
COC1=CC(C)=CC=C1CNCC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065809	1	43	-1.0	-57.46	355.26	7.52	-49.94
COC1=CC(C[NH2+]CC2CCC3=CC=CC=C3C2)=CC=C1C(=O)[O-]	REAL300018065810	0	47	0.0	-91.93	368.10	11.32	-80.61
COC1=CC(C[NH2+]CC2=CC(Cl)=CC(Cl)=C2N)=CC=C1C(=O)[O-]	REAL300018065811	0	39	0.0	-94.05	350.17	7.98	-86.07
COC1=CC(CNCC2=CC(Cl)=CC(Cl)=C2N)=CC=C1C(=O)[O-]	REAL300018065811	1	38	-1.0	-56.66	348.44	6.51	-50.15
COC1=CC(C[NH2+]C2CCC(C3=CC=C(F)C=C3)C2)=CC=C1C(=O)[O-]	REAL300018065812	0	47	0.0	-91.06	375.09	11.30	-79.76
COCC1=CSC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=C1	REAL300018065813	0	41	0.0	-88.77	354.10	7.70	-81.07
CCCC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)S1	REAL300018065814	0	43	0.0	-86.54	363.67	10.33	-76.21
COC1=CC(CNCC2=NC=CN2C(C)C)=CC=C1C(=O)[O-]	REAL300018065815	0	42	-1.0	-59.80	346.28	7.33	-52.47
COC1=CC(C[NH2+]CC2=NC=CN2C(C)C)=CC=C1C(=O)[O-]	REAL300018065815	1	43	0.0	-90.83	349.43	8.68	-82.15
COC1=CC(C[NH2+]CC2=CC=CC([N+](=O)[O-])=C2C)=CC=C1C(=O)[O-]	REAL300018065816	0	42	0.0	-103.36	348.88	10.13	-93.23
COC1=CC(CNCC2=CC=CC([N+](=O)[O-])=C2C)=CC=C1C(=O)[O-]	REAL300018065816	1	41	-1.0	-61.35	343.22	8.63	-52.72
COC1=CC(C[NH2+]CC2=CC=C(Br)C(C)=C2)=CC=C1C(=O)[O-]	REAL300018065817	0	40	0.0	-93.66	348.07	10.06	-83.60
COC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=CC=C1Cl	REAL300018065818	0	41	0.0	-97.28	354.11	8.72	-88.56
COC1=CC=CC(C)=C1C[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065819	0	44	0.0	-82.97	353.74	8.75	-74.22
COC1=CC=CC(C)=C1CNCC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065819	1	43	-1.0	-56.71	350.59	7.38	-49.33
COC1=CC(C[NH2+]CC2=C3OC=CC3=CC=C2)=CC=C1C(=O)[O-]	REAL300018065820	0	40	0.0	-88.26	335.91	9.19	-79.07
COC1=CC(CNCC2=NN(C3=CC=CC=C3)C=C2)=CC=C1C(=O)[O-]	REAL300018065821	0	43	-1.0	-63.02	364.32	8.63	-54.39
COC1=CC(C[NH2+]CC2=NN(C3=CC=CC=C3)C=C2)=CC=C1C(=O)[O-]	REAL300018065821	1	44	0.0	-89.88	367.47	9.99	-79.89
COC1=CC(CNCC2=CN=C(C(F)(F)F)S2)=CC=C1C(=O)[O-]	REAL300018065822	0	35	-1.0	-58.87	331.49	5.92	-52.95
COC1=CC(C[NH2+]CC2=CN=C(C(F)(F)F)S2)=CC=C1C(=O)[O-]	REAL300018065822	1	36	0.0	-99.73	334.65	7.29	-92.44
CCC1=NN(C)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065823	0	43	0.0	-93.09	352.52	8.00	-85.09
CCC1=NN(C)C=C1CNCC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065823	1	42	-1.0	-60.51	351.04	6.62	-53.89
COC1=CC(CNCC2=NN3CCCCC3=C2)=CC=C1C(=O)[O-]	REAL300018065824	0	43	-1.0	-60.64	350.02	6.84	-53.80
COC1=CC(C[NH2+]CC2=NN3CCCCC3=C2)=CC=C1C(=O)[O-]	REAL300018065824	1	44	0.0	-86.24	353.17	8.20	-78.04
COC1=NC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)S1	REAL300018065825	0	37	0.0	-93.18	326.09	4.47	-88.71
COC1=NC=C(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)S1	REAL300018065825	1	36	-1.0	-58.27	322.94	3.11	-55.16
COC1=CC(C[NH2+]C2CC3=CC=C(Cl)C=C3C2)=CC=C1C(=O)[O-]	REAL300018065826	0	41	0.0	-93.32	347.09	10.46	-82.86
COC1=CC(CNCC2=CC3=C(C=N2)OCCO3)=CC=C1C(=O)[O-]	REAL300018065827	0	41	-1.0	-60.00	344.86	4.86	-55.14
COC1=CC(C[NH2+]CC2=CC3=C(C=N2)OCCO3)=CC=C1C(=O)[O-]	REAL300018065827	1	42	0.0	-90.40	348.01	6.23	-84.17
COC1=CC(C[NH2+]CC2=CN=C3C=CC(Cl)=CN23)=CC=C1C(=O)[O-]	REAL300018065828	0	40	0.0	-96.69	352.14	9.82	-86.87
COC1=CC(CNCC2=CN=C3C=CC(Cl)=CN23)=CC=C1C(=O)[O-]	REAL300018065828	1	39	-1.0	-60.29	348.99	8.45	-51.84
COC1=CC(C[NH2+]CC2=CN=C3C(C)=CC=CN23)=CC=C1C(=O)[O-]	REAL300018065829	0	43	0.0	-97.64	356.86	9.91	-87.73
COC1=CC(C[NH2+]CC2=CN=C(Cl)N2C)=CC=C1C(=O)[O-]	REAL300018065830	0	37	0.0	-98.66	324.92	7.73	-90.93
COC1=CC(CNCC2=CN=C(Cl)N2C)=CC=C1C(=O)[O-]	REAL300018065830	1	36	-1.0	-60.89	321.76	6.38	-54.51
COC1=CC(C[NH2+]CC2=CN=C(Br)N2C)=CC=C1C(=O)[O-]	REAL300018065831	0	37	0.0	-98.49	329.21	7.76	-90.73
COC1=CC(CNCC2=CN=C(Br)N2C)=CC=C1C(=O)[O-]	REAL300018065831	1	36	-1.0	-60.92	326.05	6.40	-54.52
COC1=CC(CNCC2=CN(C3=CC=C(F)C=C3)N=N2)=CC=C1C(=O)[O-]	REAL300018065832	0	42	-1.0	-63.14	364.74	7.40	-55.74
COC1=CC(C[NH2+]CC2=CC(C(F)(F)F)=NN2)=CC=C1C(=O)[O-]	REAL300018065833	0	37	0.0	-102.83	329.64	6.21	-96.62
COC1=CC(CNCC2=CC(C(F)(F)F)=NN2)=CC=C1C(=O)[O-]	REAL300018065833	1	36	-1.0	-60.16	326.49	4.84	-55.32
COC1=CC(C[NH2+]CC2=CC3=C(F)C=CC=C3N2)=CC=C1C(=O)[O-]	REAL300018065834	0	41	0.0	-97.10	346.96	8.89	-88.21
COC1=CC(C[NH2+]CC2=CC3=CC=C(F)C=C3N2)=CC=C1C(=O)[O-]	REAL300018065835	0	41	0.0	-98.04	346.87	8.88	-89.16
CCOC1=CC=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=N1	REAL300018065836	0	43	0.0	-90.13	357.60	6.47	-83.66
CCOC1=CC=CC(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)=N1	REAL300018065836	1	42	-1.0	-58.45	354.44	5.10	-53.35
COC1=CC(C[NH2+]CC2=CC=CC(Cl)=C2C)=CC=C1C(=O)[O-]	REAL300018065837	0	40	0.0	-91.42	337.44	9.94	-81.48
COC1=CC(C[NH2+]CC2=CC3=CC=NC=C3S2)=CC=C1C(=O)[O-]	REAL300018065838	0	39	0.0	-95.70	340.70	8.62	-87.08
COC1=CC(C[NH2+]CC2=CN=C3C=CC=C(C)N23)=CC=C1C(=O)[O-]	REAL300018065839	0	43	0.0	-96.09	345.99	9.71	-86.38
COC1=CC(CNCC2=CN=C3C=CC=C(C)N23)=CC=C1C(=O)[O-]	REAL300018065839	1	42	-1.0	-62.73	345.35	8.52	-54.21
COC1=CC(C[NH2+]C(C)CCC2=NNC3=CC=CC=C32)=CC=C1C(=O)[O-]	REAL300018065840	0	49	0.0	-91.56	392.63	9.61	-81.95
C=CCCCCCC(C)[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065841	0	49	0.0	-82.43	382.93	10.89	-71.54
COC1=CC(C[NH2+]CC2=CC(C)=CC(Cl)=C2)=CC=C1C(=O)[O-]	REAL300018065842	0	40	0.0	-91.96	346.72	10.04	-81.92
COCC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1	REAL300018065843	0	44	0.0	-91.10	363.64	8.60	-82.50
COCC(CC(C)(C)C)[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065844	0	49	0.0	-78.22	367.51	8.38	-69.84
COC1=CC(C[NH2+]CC2=CC3=CC=CC(F)=C3N=C2)=CC=C1C(=O)[O-]	REAL300018065845	0	42	0.0	-103.90	356.00	9.31	-94.59
COC1=CC(C[NH2+]CC2=CC3=CC=CN=C3C(C)=C2)=CC=C1C(=O)[O-]	REAL300018065846	0	45	0.0	-97.44	369.82	10.07	-87.37
COC1=CC(C[NH2+]C2CCCC(C(C)C)C2)=CC=C1C(=O)[O-]	REAL300018065847	0	49	0.0	-82.65	356.92	10.19	-72.46
CCCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1C	REAL300018065848	0	50	0.0	-91.30	401.51	10.64	-80.66
COC1=CC(C[NH2+]CC2=NC=C(C)C(OC)=C2C)=CC=C1C(=O)[O-]	REAL300018065849	0	46	0.0	-87.65	371.10	7.67	-79.98
COC1=CC(CNCC2=NC=C(C)C(OC)=C2C)=CC=C1C(=O)[O-]	REAL300018065849	1	45	-1.0	-58.83	367.88	6.31	-52.52
COC1=CC2=CC=CC=C2C=C1C[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065850	0	47	0.0	-87.71	382.41	10.51	-77.20
COC1=CC2=CC=CC=C2C=C1CNCC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065850	1	46	-1.0	-58.19	379.44	9.13	-49.06
COC1=CC(C[NH2+]C2CCCCC23CCCC3)=CC=C1C(=O)[O-]	REAL300018065851	0	50	0.0	-80.22	355.46	10.79	-69.43
COC1=CC(C[NH2+]CC2=CC=C(S(C)(=O)=O)S2)=CC=C1C(=O)[O-]	REAL300018065852	0	40	0.0	-101.14	361.67	5.56	-95.58
COC1=CC(CNCC2=CC=C(S(C)(=O)=O)S2)=CC=C1C(=O)[O-]	REAL300018065852	1	39	-1.0	-65.95	358.51	4.20	-61.75
COC1=CC(C[NH2+]CC2=C3N=CC(Br)=CN3N=C2)=CC=C1C(=O)[O-]	REAL300018065853	0	39	0.0	-88.48	352.48	8.41	-80.07
COC1=CC(CNCC2=C3N=CC(Br)=CN3N=C2)=CC=C1C(=O)[O-]	REAL300018065853	1	38	-1.0	-60.71	349.33	7.05	-53.66
COC1=CC(C[NH2+]CC2=CC=C(C3=CC=C(C(C)(C)C)C=C3)O2)=CC=C1C(=O)[O-]	REAL300018065854	0	56	0.0	-90.72	444.93	13.08	-77.64
COC1=CC(CNCC2=CC=C(C3=CC=C(C(C)(C)C)C=C3)O2)=CC=C1C(=O)[O-]	REAL300018065854	1	55	-1.0	-59.37	441.78	11.72	-47.65
COC1=CC(C[NH2+]CC2=CC=CC(F)=C2N)=CC=C1C(=O)[O-]	REAL300018065855	0	39	0.0	-92.47	324.54	7.00	-85.47
COC1=CC(CNCC2=CC=CC(F)=C2N)=CC=C1C(=O)[O-]	REAL300018065855	1	38	-1.0	-57.86	322.79	5.53	-52.33
COC1=CC(C[NH2+]C2CCN(CC3=CC=CC=C3)C(C)C2)=CC=C1C(=O)[O-]	REAL300018065856	0	55	0.0	-85.37	417.76	10.07	-75.30
COC1=CC(C[NH2+]C2CC[N@H+](CC3=CC=CC=C3)C(C)C2)=CC=C1C(=O)[O-]	REAL300018065856	1	56	1.0	-153.94	408.87	11.62	-142.32
COC1=CC(C[NH2+]C2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)=CC=C1C(=O)[O-]	REAL300018065856	1	56	1.0	-150.90	413.24	12.34	-138.56
CCC(C)CN(C)C1=CC=C(F)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065857	0	57	0.0	-82.67	435.11	12.16	-70.51
CCC(C)CN(C)C1=CC=C(F)C=C1CNCC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065857	1	56	-1.0	-56.03	433.33	11.45	-44.58
CCCCCN(C)C1=CC=C(F)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065858	0	57	0.0	-86.66	451.01	12.00	-74.66
CCCCCN(C)C1=CC=C(F)C=C1CNCC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065858	1	56	-1.0	-55.88	448.36	10.47	-45.41
COC1=CC(C[NH2+]CC2=CC=C(C(F)F)C=C2)=CC=C1C(=O)[O-]	REAL300018065859	0	40	0.0	-94.04	340.76	9.74	-84.30
COC1=CC(C[NH2+]CC2=CC3=CC(Cl)=CN=C3O2)=CC=C1C(=O)[O-]	REAL300018065860	0	39	0.0	-98.19	347.99	6.84	-91.35
COC1=CC(CNCC2=CC3=CC(Cl)=CN=C3O2)=CC=C1C(=O)[O-]	REAL300018065860	1	38	-1.0	-61.56	344.84	5.48	-56.08
COC1=CC(C[NH2+]CC2=CC=CC3=C2CCC3)=CC=C1C(=O)[O-]	REAL300018065861	0	44	0.0	-88.62	352.79	10.69	-77.93
COC1=CC(CNCC2=CN(C)N=C2[N+](=O)[O-])=CC=C1C(=O)[O-]	REAL300018065862	0	38	-1.0	-69.16	335.27	6.87	-62.29
COC1=CC(C[NH2+]CC2=CN(C)N=C2[N+](=O)[O-])=CC=C1C(=O)[O-]	REAL300018065862	1	39	0.0	-100.39	336.76	8.25	-92.14
COC1=CC(CNCC2=NC(Cl)=CS2)=CC=C1C(=O)[O-]	REAL300018065863	0	32	-1.0	-58.86	307.19	5.07	-53.79
COC1=CC(C[NH2+]CC2=NC(Cl)=CS2)=CC=C1C(=O)[O-]	REAL300018065863	1	33	0.0	-92.24	310.34	6.43	-85.81
COC1=NSC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=C1	REAL300018065864	0	37	0.0	-96.21	325.89	4.79	-91.42
COC1=NSC(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)=C1	REAL300018065864	1	36	-1.0	-58.97	322.73	3.43	-55.54
COC1=CC(C[NH2+]CC2=CN=C3C=CC(Br)=CN23)=CC=C1C(=O)[O-]	REAL300018065865	0	40	0.0	-96.70	356.70	9.92	-86.78
COC1=CC(CNCC2=CN=C3C=CC(Br)=CN23)=CC=C1C(=O)[O-]	REAL300018065865	1	39	-1.0	-60.16	353.55	8.55	-51.61
COC1=CC(C[NH2+]CC2=NC=CC3=CC=CC=C32)=CC=C1C(=O)[O-]	REAL300018065866	0	42	0.0	-89.78	346.31	9.16	-80.62
COC1=CC(CNCC2=NC=CC3=CC=CC=C32)=CC=C1C(=O)[O-]	REAL300018065866	1	41	-1.0	-60.42	343.15	7.80	-52.62
COC1=CC=CC(Cl)=C1CNCC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065867	0	40	-1.0	-56.69	347.63	7.27	-49.42
COC1=CC=CC(Cl)=C1C[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065867	1	41	0.0	-78.52	350.79	8.64	-69.88
COC1=CC(C[NH2+]CC2=CN=C(C)N2C2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300018065868	0	47	0.0	-87.95	387.62	11.15	-76.80
COC1=CC(CNCC2=CN=C(C)N2C2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300018065868	1	46	-1.0	-59.83	384.45	9.78	-50.05
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1	REAL300018065869	0	55	0.0	-93.03	443.39	13.64	-79.39
CCCN1N=C(C)C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=C1C	REAL300018065870	0	49	0.0	-91.95	393.78	9.26	-82.69
CCCN1N=C(C)C(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)=C1C	REAL300018065870	1	48	-1.0	-60.00	390.62	7.90	-52.10
CCN(CC)C1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1F	REAL300018065871	0	51	0.0	-95.13	409.04	10.04	-85.09
CCOC1CC([NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C12CCCC2	REAL300018065872	0	51	0.0	-85.06	389.80	9.94	-75.12
COC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=C(SC)C=C1OC	REAL300018065873	0	49	0.0	-88.76	402.88	9.01	-79.75
COC1=CC(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)=C(SC)C=C1OC	REAL300018065873	1	48	-1.0	-60.38	401.75	7.61	-52.77
COC1=CC(C[NH2+]C2CCN(C3=CC=C(N(C)C)C=C3)CC2)=CC=C1C(=O)[O-]	REAL300018065874	0	57	0.0	-88.05	428.54	9.60	-78.45
COC1=CC(C[NH2+]C(C)CCC2=CC=CC=C2[N+](=O)[O-])=CC=C1C(=O)[O-]	REAL300018065875	0	48	0.0	-90.33	385.20	11.38	-78.95
COC1=CC(C[NH2+]C2CCCC23CCCC3)=CC=C1C(=O)[O-]	REAL300018065876	0	47	0.0	-81.59	346.20	10.32	-71.27
CCCC(C[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1)C1=CC=CC=C1	REAL300018065877	0	49	0.0	-89.14	385.62	11.59	-77.55
COC1=CC(C[NH2+]C2CC(C)CC(C3=CC=CC=C3)C2)=CC=C1C(=O)[O-]	REAL300018065878	0	53	0.0	-86.64	399.11	12.52	-74.12
COC1=CC(CNCC2=CN=C(C3CC3)O2)=CC=C1C(=O)[O-]	REAL300018065879	0	39	-1.0	-59.61	334.14	4.81	-54.80
COC1=CC(C[NH2+]CC2=CN=C(C3CC3)O2)=CC=C1C(=O)[O-]	REAL300018065879	1	40	0.0	-92.70	337.30	6.18	-86.52
COC1=CC(C[NH2+]CC2=CC(F)=CC=C2OC(C)C)=CC=C1C(=O)[O-]	REAL300018065880	0	47	0.0	-86.04	382.91	9.85	-76.19
COC1=CC(CNCC2=CC(F)=CC=C2OC(C)C)=CC=C1C(=O)[O-]	REAL300018065880	1	46	-1.0	-56.52	379.92	8.48	-48.04
COC1=CC(CNCC2=NC3=CC=C(F)C=C3S2)=CC=C1C(=O)[O-]	REAL300018065881	0	38	-1.0	-58.94	343.51	7.02	-51.92
COC1=CC(C[NH2+]CC2=NC3=CC=C(F)C=C3S2)=CC=C1C(=O)[O-]	REAL300018065881	1	39	0.0	-92.47	346.66	8.39	-84.08
COC1=CC(C[NH2+]CC2=CC(F)=CC=C2OC(F)F)=CC=C1C(=O)[O-]	REAL300018065882	0	41	0.0	-92.73	352.87	8.58	-84.15
COC1=CC(CNCC2=CC(F)=CC=C2OC(F)F)=CC=C1C(=O)[O-]	REAL300018065882	1	40	-1.0	-58.45	349.91	7.20	-51.25
COC1=CC(C[NH2+]CC2=CC3=CC=CC=C3C(OC)=C2)=CC=C1C(=O)[O-]	REAL300018065883	0	47	0.0	-94.75	383.05	10.48	-84.27
CCOC1=CN=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=C1	REAL300018065884	0	43	0.0	-94.38	354.87	7.27	-87.11
CCOC1=CN=CC(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)=C1	REAL300018065884	1	42	-1.0	-59.03	351.71	5.92	-53.11
CCOC1=CC(F)=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=C1	REAL300018065885	0	44	0.0	-93.90	366.35	9.16	-84.74
CCOC1=CC(F)=CC(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)=C1	REAL300018065885	1	43	-1.0	-57.68	363.19	7.81	-49.87
COC1=CC=C(C(C)C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1	REAL300018065886	0	47	0.0	-90.78	374.07	9.47	-81.31
COC1=CC(C[NH2+]CC2=CC(C3CC3)=NN2C)=CC=C1C(=O)[O-]	REAL300018065887	0	44	0.0	-97.35	360.90	8.52	-88.83
COC1=CC(CNCC2=CC(C3CC3)=NN2C)=CC=C1C(=O)[O-]	REAL300018065887	1	43	-1.0	-60.55	357.75	7.17	-53.38
COC1=CC(CNC2CC[N@@H+]3CCCC3C2)=CC=C1C(=O)[O-]	REAL300018065888	0	46	0.0	-78.59	348.29	8.01	-70.58
COC1=CC(CNC2CC[N@H+]3CCCC3C2)=CC=C1C(=O)[O-]	REAL300018065888	1	46	0.0	-76.17	346.07	8.42	-67.75
COC1=CC(C[NH2+]C2CC[N@@H+]3CCCC3C2)=CC=C1C(=O)[O-]	REAL300018065888	1	47	1.0	-146.15	343.35	9.37	-136.78
COC1=CC(C[NH2+]C2CC[N@H+]3CCCC3C2)=CC=C1C(=O)[O-]	REAL300018065888	1	47	1.0	-146.08	349.62	9.18	-136.90
COC1=CC(C[NH2+]C2CCC3(CCCCC3)CC2)=CC=C1C(=O)[O-]	REAL300018065889	0	53	0.0	-84.71	376.04	10.75	-73.96
COC1=CC(C[NH2+]C(C)C(C)C2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300018065890	0	46	0.0	-84.43	359.10	10.55	-73.88
COC1=CC(C[NH2+]C2CC3=C(C2)C2=CC=CC=C2N3)=CC=C1C(=O)[O-]	REAL300018065891	0	45	0.0	-94.91	361.73	9.94	-84.97
COC1=CC(C[NH2+]C2CN(CC3=CC=CC=C3)CC2C)=CC=C1C(=O)[O-]	REAL300018065892	0	52	0.0	-81.09	392.40	8.95	-72.14
COC1=CC(C[NH2+]CC2=CC=CC3=C(OC)C=CC=C23)=CC=C1C(=O)[O-]	REAL300018065893	0	47	0.0	-94.11	377.93	10.36	-83.75
COC1=CC(C[NH2+]CC2=CC=NN2CC2CC2)=CC=C1C(=O)[O-]	REAL300018065894	0	44	0.0	-93.73	358.02	8.93	-84.80
COC1=CC(CNCC2=CC=NN2CC2CC2)=CC=C1C(=O)[O-]	REAL300018065894	1	43	-1.0	-59.95	359.52	7.52	-52.43
COC1=CC(C[NH2+]C(C)CCC2=CC=CN=C2)=CC=C1C(=O)[O-]	REAL300018065895	0	45	0.0	-89.95	360.37	9.22	-80.73
COC1=CC(C[NH2+]CC2=CC=CC(C(C)C)=C2)=CC=C1C(=O)[O-]	REAL300018065896	0	46	0.0	-88.47	368.80	10.79	-77.68
COC1=CC(CNCC2=CC=C(S(N)(=O)=O)O2)=CC=C1C(=O)[O-]	REAL300018065897	0	38	-1.0	-66.03	342.84	0.63	-65.40
COC1=CC(C[NH2+]CC2=CC=C(S(N)(=O)=O)O2)=CC=C1C(=O)[O-]	REAL300018065897	1	39	0.0	-102.44	345.94	2.01	-100.43
COC1=CC(C[NH2+]C2CC=C(C3=CC=C(F)C=C3)CC2)=CC=C1C(=O)[O-]	REAL300018065898	0	48	0.0	-90.57	387.13	11.90	-78.67
COC1=CC(C[NH2+]C2CCC3(CCOCC3)CC2)=CC=C1C(=O)[O-]	REAL300018065899	0	51	0.0	-87.91	367.58	8.39	-79.52
COC1=CC(C[NH2+]CC2=CN=CC(OC)=C2C)=CC=C1C(=O)[O-]	REAL300018065900	0	43	0.0	-93.73	347.11	7.03	-86.70
COC1=CC(CNCC2=CN=CC(OC)=C2C)=CC=C1C(=O)[O-]	REAL300018065900	1	42	-1.0	-59.17	346.26	5.81	-53.36
COC1=CC(C[NH2+]CC2=CC=CC(Cl)=C2N)=CC=C1C(=O)[O-]	REAL300018065901	0	39	0.0	-91.25	333.46	7.48	-83.77
COC1=CC(CNCC2=CC=CC(Cl)=C2N)=CC=C1C(=O)[O-]	REAL300018065901	1	38	-1.0	-56.93	331.70	6.00	-50.93
COC1=CC(C[NH2+]CCC2=CC=C(F)C=C2Cl)=CC=C1C(=O)[O-]	REAL300018065902	0	40	0.0	-90.68	350.24	10.13	-80.55
COC1=CC(C[NH2+]CC2=CC3=CN=CC=C3O2)=CC=C1C(=O)[O-]	REAL300018065903	0	39	0.0	-96.62	331.18	7.66	-88.96
COC1=CC(CNCC2=CC3=CN=CC=C3O2)=CC=C1C(=O)[O-]	REAL300018065903	1	38	-1.0	-60.55	328.03	6.30	-54.25
COC1=CC(C[NH2+]CC2=CC=C(C(F)(F)F)S2)=CC=C1C(=O)[O-]	REAL300018065904	0	37	0.0	-95.13	339.43	9.18	-85.95
COC1=CC(CNCC2=CC=C(C(F)(F)F)S2)=CC=C1C(=O)[O-]	REAL300018065904	1	36	-1.0	-57.08	336.28	7.82	-49.26
COC1=CC(C[NH2+]CC2=CC3=C(C)C=CC=C3N2)=CC=C1C(=O)[O-]	REAL300018065905	0	44	0.0	-94.89	361.42	9.46	-85.43
CCOC1CCC([NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)CC1	REAL300018065906	0	47	0.0	-83.17	359.70	8.38	-74.79
COC1=CC(C[NH2+]CC2=CSC(C(F)(F)F)=C2)=CC=C1C(=O)[O-]	REAL300018065907	0	37	0.0	-96.00	339.18	9.01	-86.99
COC1=CC(CNCC2=CSC(C(F)(F)F)=C2)=CC=C1C(=O)[O-]	REAL300018065907	1	36	-1.0	-57.05	336.05	7.66	-49.39
CCCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C(C)=C1	REAL300018065908	0	50	0.0	-90.75	396.24	10.53	-80.22
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1OC1CC1	REAL300018065909	0	49	0.0	-97.70	398.36	9.74	-87.96
COC1=CC(C[NH2+]C2CCC3(CCCC3)CC2)=CC=C1C(=O)[O-]	REAL300018065910	0	50	0.0	-84.42	365.40	10.42	-74.00
COC1=CC(C[NH2+]CC2=CC=C(C(F)F)N=C2)=CC=C1C(=O)[O-]	REAL300018065911	0	39	0.0	-99.50	336.59	7.99	-91.51
COC1=CC(CNCC2=CC=C(C(F)F)N=C2)=CC=C1C(=O)[O-]	REAL300018065911	1	38	-1.0	-60.63	333.43	6.63	-54.00
COC1=CC(C[NH2+]C2CCC3=CC=CC=C3CC2)=CC=C1C(=O)[O-]	REAL300018065912	0	47	0.0	-87.99	359.67	10.87	-77.12
COC1=CC(CNCC2=NC=C(Br)S2)=CC=C1C(=O)[O-]	REAL300018065913	0	32	-1.0	-57.26	311.91	5.38	-51.88
CCC1(C)CCC([NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)CC1	REAL300018065914	0	49	0.0	-83.87	355.67	9.64	-74.23
COC1=CC(C[NH2+]C2CCCC3=CC=CC=C3C2)=CC=C1C(=O)[O-]	REAL300018065915	0	47	0.0	-86.25	359.85	10.88	-75.37
COC1=CC(C[NH2+]CC2=CN(C)N=C2C(F)F)=CC=C1C(=O)[O-]	REAL300018065916	0	40	0.0	-91.16	338.81	7.53	-83.63
COC1=CC(CNCC2=CN(C)N=C2C(F)F)=CC=C1C(=O)[O-]	REAL300018065916	1	39	-1.0	-63.98	338.68	6.42	-57.56
COC1=CC(C[NH2+]C(C)C2CCCCCC2)=CC=C1C(=O)[O-]	REAL300018065917	0	49	0.0	-82.90	352.74	10.12	-72.78
COC1=CC(C[NH2+]C(C)C2=CC=C(C3=CC=CC=C3)C=N2)=CC=C1C(=O)[O-]	REAL300018065918	0	49	0.0	-85.13	394.02	11.24	-73.89
COC1=CC(CNC(C)C2=CC=C(C3=CC=CC=C3)C=N2)=CC=C1C(=O)[O-]	REAL300018065918	1	48	-1.0	-60.89	393.27	10.03	-50.86
CCC1(CC)CCC([NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)CC1	REAL300018065919	0	52	0.0	-84.34	370.22	10.13	-74.21
COC1=CC(C[NH2+]CC2=CC=CC3=C2CCOC3)=CC=C1C(=O)[O-]	REAL300018065920	0	45	0.0	-91.74	355.41	8.84	-82.90
COC1=CC(C[NH2+]CC2CC2C2=CC=C(F)C=C2)=CC=C1C(=O)[O-]	REAL300018065921	0	44	0.0	-88.95	358.81	10.81	-78.14
COC1=CC(C[NH2+]C(C)CC2=COC3=CC=CC=C23)=CC=C1C(=O)[O-]	REAL300018065922	0	46	0.0	-82.72	369.91	10.57	-72.15
COC1=CC(C[NH2+]CC2=CC=CC(S(N)(=O)=O)=C2)=CC=C1C(=O)[O-]	REAL300018065923	0	42	0.0	-101.28	362.76	3.82	-97.46
COC1=CC(CNCC2=CC=CC(S(N)(=O)=O)=C2)=CC=C1C(=O)[O-]	REAL300018065923	1	41	-1.0	-64.31	359.65	2.46	-61.85
CCCN1N=CC=C1C[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065924	0	43	0.0	-94.68	347.79	8.15	-86.53
CCCN1N=CC=C1CNCC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065924	1	42	-1.0	-59.48	349.11	6.75	-52.73
COC1=CC(C[NH2+]CC2=CC3=CC=C(C)C=C3N2)=CC=C1C(=O)[O-]	REAL300018065925	0	44	0.0	-94.44	361.83	9.47	-84.97
COC1=CC(C[NH2+]CC2=C3CCCN3N=C2)=CC=C1C(=O)[O-]	REAL300018065926	0	41	0.0	-92.18	335.05	7.47	-84.71
COC1=CC(CNCC2=C3CCCN3N=C2)=CC=C1C(=O)[O-]	REAL300018065926	1	40	-1.0	-60.73	331.90	6.11	-54.62
COC1=CC(CNCC2=NN3CCCC3=C2)=CC=C1C(=O)[O-]	REAL300018065927	0	40	-1.0	-62.09	331.97	6.02	-56.07
COC1=CC(C[NH2+]CC2=NN3CCCC3=C2)=CC=C1C(=O)[O-]	REAL300018065927	1	41	0.0	-87.38	335.11	7.39	-79.99
COC1=CC(CNCC2=NC=C(C(F)(F)F)S2)=CC=C1C(=O)[O-]	REAL300018065928	0	35	-1.0	-57.38	331.06	5.82	-51.56
COC1=CC(C[NH2+]CC2=CC=CC(F)=C2OC(F)F)=CC=C1C(=O)[O-]	REAL300018065929	0	41	0.0	-91.36	352.80	8.60	-82.76
COC1=CC(CNCC2=CC=CC(F)=C2OC(F)F)=CC=C1C(=O)[O-]	REAL300018065929	1	40	-1.0	-60.10	349.81	7.22	-52.88
COC1=CC(C[NH2+]CC2=C(C)C=CC([N+](=O)[O-])=C2C)=CC=C1C(=O)[O-]	REAL300018065930	0	45	0.0	-102.06	367.80	10.52	-91.54
COC1=CC(C[NH2+]C2CCCCC(C3=CC=CC=C3)C2)=CC=C1C(=O)[O-]	REAL300018065931	0	53	0.0	-86.82	397.24	12.18	-74.64
COC1=CC(C[NH2+]CC2=CC3=CC=CN=C3O2)=CC=C1C(=O)[O-]	REAL300018065932	0	39	0.0	-97.08	331.23	6.35	-90.73
COC1=CC(CNCC2=CC3=CC=CN=C3O2)=CC=C1C(=O)[O-]	REAL300018065932	1	38	-1.0	-64.14	328.07	4.99	-59.15
COC1=CC(C[NH2+]CC2=CC=C(C3=CC(C)=CC(C)=C3)C=C2)=CC=C1C(=O)[O-]	REAL300018065933	0	53	0.0	-92.20	425.60	13.61	-78.59
COC1=CC(C[NH2+]C2CCCC2C2=CC=C(Cl)C=C2)=CC=C1C(=O)[O-]	REAL300018065934	0	47	0.0	-86.09	377.83	12.07	-74.02
COC1=CC(C[NH2+]CC2=CC=C(N3C=NC=N3)C(C)=C2)=CC=C1C(=O)[O-]	REAL300018065935	0	46	0.0	-101.00	382.88	12.40	-88.60
CCC1CCCC([NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)CC1	REAL300018065936	0	49	0.0	-83.46	357.20	9.94	-73.52
COC1=CC(C[NH2+]C2CCCC(C)(C)CC2)=CC=C1C(=O)[O-]	REAL300018065937	0	49	0.0	-83.76	346.93	9.44	-74.32
COC1=CC(C[NH2+]C2CCCC(C(C)(C)C)CC2)=CC=C1C(=O)[O-]	REAL300018065938	0	55	0.0	-83.83	389.12	10.77	-73.06
COC1=CC(C[NH2+]CC2=CC3=CC(F)=CC=C3O2)=CC=C1C(=O)[O-]	REAL300018065939	0	40	0.0	-95.64	342.87	9.46	-86.18
COC1=CC(CNCC2=CC3=CC(F)=CC=C3O2)=CC=C1C(=O)[O-]	REAL300018065939	1	39	-1.0	-59.57	339.72	8.10	-51.47
COC1=CC(C[NH2+]CC2=CC=C(OCC(F)F)C=C2)=CC=C1C(=O)[O-]	REAL300018065940	0	44	0.0	-96.72	372.95	9.41	-87.31
COC1=CC(C[NH2+]CC2=CC3=C(C=C2OC(F)F)OCO3)=CC=C1C(=O)[O-]	REAL300018065941	0	44	0.0	-96.84	372.50	7.17	-89.67
COC1=CC(CNCC2=CC3=C(C=C2OC(F)F)OCO3)=CC=C1C(=O)[O-]	REAL300018065941	1	43	-1.0	-62.37	369.66	5.79	-56.58
COC1=CC=C(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)C(Br)=C1	REAL300018065942	0	40	-1.0	-58.63	353.37	7.30	-51.33
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C(Br)=C1	REAL300018065942	1	41	0.0	-87.31	354.34	8.71	-78.60
COCC1=CC=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=C1	REAL300018065943	0	44	0.0	-90.43	363.64	8.59	-81.84
COC1=CC(C[NH2+]CC2=CN(C3=CC=C(Cl)C=C3)N=C2C)=CC=C1C(=O)[O-]	REAL300018065944	0	47	0.0	-97.58	403.72	11.19	-86.39
COC1=CC(CNCC2=CN(C3=CC=C(Cl)C=C3)N=C2C)=CC=C1C(=O)[O-]	REAL300018065944	1	46	-1.0	-60.88	402.30	9.81	-51.07
COC1=CC(CNCC2=CSC(CN(C)C)=N2)=CC=C1C(=O)[O-]	REAL300018065945	0	43	-1.0	-58.04	366.64	3.99	-54.05
COC1=CC(C[NH2+]CC2=CC=C(SC3=CC=CC=C3)C=C2)=CC=C1C(=O)[O-]	REAL300018065946	0	48	0.0	-95.28	409.17	12.97	-82.31
COC1=CC(C[NH2+]CC2=CC(C)=C(C)C=C2OC(F)F)=CC=C1C(=O)[O-]	REAL300018065947	0	47	0.0	-89.39	385.57	9.74	-79.65
COC1=CC(CNCC2=CC(C)=C(C)C=C2OC(F)F)=CC=C1C(=O)[O-]	REAL300018065947	1	46	-1.0	-59.49	382.69	8.35	-51.14
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065948	0	54	0.0	-88.47	420.31	10.02	-78.45
COC1=CC(C)=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1OC	REAL300018065949	0	48	0.0	-94.58	382.07	8.70	-85.88
COC1=CC(C[NH2+]CC2=CC=CC=C2C2CC2)=CC=C1C(=O)[O-]	REAL300018065950	0	44	0.0	-87.73	351.60	10.88	-76.85
COC1=CC(CNCC2=CC(Cl)=CC(Cl)=C2[N+](=O)[O-])=CC=C1C(=O)[O-]	REAL300018065951	0	38	-1.0	-61.09	367.50	9.36	-51.73
COC1=CC(C[NH2+]CC2=CC(Cl)=CC(Cl)=C2[N+](=O)[O-])=CC=C1C(=O)[O-]	REAL300018065951	1	39	0.0	-91.97	367.51	10.79	-81.18
COC1=CC(C[NH2+]CC2=CC(Br)=C(C)S2)=CC=C1C(=O)[O-]	REAL300018065952	0	37	0.0	-89.71	341.16	9.37	-80.34
COC1=CC(C[NH2+]CCC2=CC=C(F)C=C2F)=CC=C1C(=O)[O-]	REAL300018065953	0	40	0.0	-91.34	341.95	9.75	-81.59
COC1=CC(C[NH2+]CCC2=CC(C)=CC(C)=C2)=CC=C1C(=O)[O-]	REAL300018065954	0	46	0.0	-88.53	372.90	10.98	-77.55
COC1=CC(C[NH2+]CC2=CNN=C2C2=CC=CC(Cl)=C2)=CC=C1C(=O)[O-]	REAL300018065955	0	44	0.0	-97.41	381.27	9.26	-88.15
COC1=CC(C[NH2+]C2CCCCC2C2=CC=CC=C2Cl)=CC=C1C(=O)[O-]	REAL300018065956	0	50	0.0	-81.73	396.42	12.10	-69.63
COC1=CC=C(CC(C)[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C(C)=C1OC	REAL300018065957	0	54	0.0	-87.61	419.69	9.99	-77.62
COC1=CC=C(N2C=C(C[NH2+]CC3=CC=C(C(=O)[O-])C(OC)=C3)C=N2)C=C1	REAL300018065958	0	48	0.0	-97.60	396.90	9.37	-88.23
COC1=CC=C(N2C=C(CNCC3=CC=C(C(=O)[O-])C(OC)=C3)C=N2)C=C1	REAL300018065958	1	47	-1.0	-61.86	393.74	8.01	-53.85
COC1=CC(C[NH2+]C(C)CCC2=CSC=C2)=CC=C1C(=O)[O-]	REAL300018065959	0	43	0.0	-86.55	355.52	9.94	-76.61
COCCC1=CC=C(OCC(C)[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)C=C1	REAL300018065960	0	54	0.0	-87.68	430.31	9.63	-78.05
CCC(CC1=CC=C(Br)C=C1)[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065961	0	46	0.0	-84.87	374.09	11.26	-73.61
COC1=CC(C[NH2+]CC2=CN(C3=CC=CC=C3Cl)N=C2C)=CC=C1C(=O)[O-]	REAL300018065962	0	47	0.0	-97.62	399.17	11.37	-86.25
COC1=CC(CNCC2=CN(C3=CC=CC=C3Cl)N=C2C)=CC=C1C(=O)[O-]	REAL300018065962	1	46	-1.0	-63.12	396.26	10.00	-53.12
COC1=CC(C[NH2+]CC2=CC=C(N(C)CC3=CC=CS3)C=C2)=CC=C1C(=O)[O-]	REAL300018065963	0	52	0.0	-88.89	428.59	12.23	-76.66
COC1=CC(CNCC2=C(F)C=NC=C2Br)=CC=C1C(=O)[O-]	REAL300018065964	0	35	-1.0	-55.84	324.14	6.27	-49.57
COC1=CC(C[NH2+]C2CCCC(C3=CC=C(Cl)C=C3)C2)=CC=C1C(=O)[O-]	REAL300018065965	0	50	0.0	-89.32	401.44	12.23	-77.09
COC1=CC(C[NH2+]C2CCCC2C2=CC=C(C(F)(F)F)C=C2)=CC=C1C(=O)[O-]	REAL300018065966	0	50	0.0	-89.66	399.84	12.55	-77.11
COC1=CC(C[NH2+]CC2=CNN=C2C2=CSC=C2)=CC=C1C(=O)[O-]	REAL300018065967	0	41	0.0	-92.17	355.43	7.74	-84.43
COC1=CC(C[NH2+]CC2=CC(C3=CC=CC=N3)=NN2)=CC=C1C(=O)[O-]	REAL300018065968	0	43	0.0	-98.44	364.76	7.11	-91.33
COC1=CC(CNCC2=CC(C3=CC=CC=N3)=NN2)=CC=C1C(=O)[O-]	REAL300018065968	1	42	-1.0	-63.18	361.60	5.75	-57.43
COC1=CC(C[NH2+]C(C)CC2=CN(C)N=C2)=CC=C1C(=O)[O-]	REAL300018065969	0	43	0.0	-84.67	346.68	7.94	-76.73
COC1=CC(C[NH2+]CC2=CN=C3C(=C2)C=NN3C)=CC=C1C(=O)[O-]	REAL300018065970	0	42	0.0	-102.52	352.89	8.00	-94.52
COC1=CC(C[NH2+]C(C)CCC2=CC=C(F)C=C2F)=CC=C1C(=O)[O-]	REAL300018065971	0	46	0.0	-89.06	377.41	11.13	-77.93
COC1=CC(C[NH2+]CC2=C(Cl)C=CC=C2SC(C)C)=CC=C1C(=O)[O-]	REAL300018065972	0	47	0.0	-76.90	397.79	11.57	-65.33
COC1=CC(CNCC2=C(Cl)C=CC=C2SC(C)C)=CC=C1C(=O)[O-]	REAL300018065972	1	46	-1.0	-56.19	394.50	10.21	-45.98
COC1=CC(C[NH2+]CC2=CC=C(Br)C=C2SC)=CC=C1C(=O)[O-]	REAL300018065973	0	41	0.0	-87.17	365.58	10.42	-76.75
COC1=CC(CNCC2=CC=C(Br)C=C2SC)=CC=C1C(=O)[O-]	REAL300018065973	1	40	-1.0	-56.92	364.37	9.00	-47.92
COC1=CC(C[NH2+]CC(C)(C)CN(C)CC2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300018065974	0	57	0.0	-87.14	430.36	10.97	-76.17
COC1=CC(C[NH2+]CC(C)(C)C[N@H+](C)CC2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300018065974	1	58	1.0	-147.87	424.64	12.67	-135.20
COC1=CC(C[NH2+]CC(C)(C)C[N@@H+](C)CC2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300018065974	1	58	1.0	-148.13	427.99	12.81	-135.32
COC1=CC(CNCC(C)(C)C[N@H+](C)CC2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300018065974	1	57	0.0	-83.47	423.62	11.51	-71.96
COC1=CC(CNCC(C)(C)C[N@@H+](C)CC2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300018065974	1	57	0.0	-83.23	426.93	11.64	-71.59
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065975	0	49	0.0	-87.99	391.63	11.62	-76.37
COCC(CC1CCOCC1)[NH2+]CC1=CC=C(C(=O)[O-])C(OC)=C1	REAL300018065976	0	51	0.0	-85.51	386.84	7.08	-78.43
COC1=CC(C[NH2+]CCCC2=CN(C)N=C2)=CC=C1C(=O)[O-]	REAL300018065977	0	43	0.0	-93.11	354.40	8.22	-84.89
COC1=CC(C[NH2+]C2CCCC2C2=CC=CC=C2Cl)=CC=C1C(=O)[O-]	REAL300018065978	0	47	0.0	-82.95	380.41	11.58	-71.37
COC1=CC(C[NH2+]CC2=CN=C(N3CCN(C)CC3)N=C2)=CC=C1C(=O)[O-]	REAL300018065979	0	52	0.0	-98.57	411.95	7.15	-91.42
COC1=CC(C[NH2+]CC2=CN=C(N3CC[NH+](C)CC3)N=C2)=CC=C1C(=O)[O-]	REAL300018065979	1	53	1.0	-134.25	414.84	9.52	-124.73
COC1=CC(C[NH2+]C2CC=C(C3=CC=C(Cl)C=C3)CC2)=CC=C1C(=O)[O-]	REAL300018065980	0	48	0.0	-89.69	397.45	12.35	-77.34
COC1=CC(CNCC2=C(C3CC3)N(C3=CC=CC=C3)N=N2)=CC=C1C(=O)[O-]	REAL300018065981	0	49	-1.0	-64.46	407.85	9.14	-55.32
COC1=CC(C[NH2+]CC2=C(C3CC3)N(C3=CC=CC=C3)N=N2)=CC=C1C(=O)[O-]	REAL300018065981	1	50	0.0	-91.28	399.26	10.44	-80.84
COC1=CC(CNCC2=NC3=CC(C(F)(F)F)=CC=C3N2C)=CC=C1C(=O)[O-]	REAL300018065982	0	45	-1.0	-62.81	390.78	8.86	-53.95
COC1=CC(C[NH2+]CC2=NC3=CC(C(F)(F)F)=CC=C3N2C)=CC=C1C(=O)[O-]	REAL300018065982	1	46	0.0	-99.73	393.94	10.21	-89.52
COC1=CC(C[NH2+]C2CCCC2C2=CC=CC(C(F)(F)F)=C2)=CC=C1C(=O)[O-]	REAL300018065983	0	50	0.0	-89.12	405.57	12.16	-76.96
COC1=CC(CNCC2=NC3=C(CC(C)CC3)S2)=CC=C1C(=O)[O-]	REAL300018065984	0	45	-1.0	-57.70	374.76	7.87	-49.83
COC1=CC(C[NH2+]CC2=NC3=C(CC(C)CC3)S2)=CC=C1C(=O)[O-]	REAL300018065984	1	46	0.0	-87.17	377.92	9.23	-77.94
CCC1=CN=C(CNCC2=CC=C(C(=O)[O-])C(OC)=C2)S1	REAL300018065985	0	38	-1.0	-57.77	333.61	6.23	-51.54
CCC1=CN=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)S1	REAL300018065985	1	39	0.0	-86.87	336.77	7.59	-79.28
COC1=CC(C[NH2+]CC2=CC=CC=C2N2CCCCC2)=CC=C1C(=O)[O-]	REAL300018065986	0	52	0.0	-83.53	402.37	10.93	-72.60
COC1=CC(C[NH2+]C2CCC3COCCC3C2)=CC=C1C(=O)[O-]	REAL300018065987	0	48	0.0	-87.33	360.23	8.22	-79.11
COC1=CC(C[NH2+]C2CC3(C2)COC(C)(C)C3)=CC=C1C(=O)[O-]	REAL300018065988	0	48	0.0	-89.00	372.37	8.44	-80.56
COC1=CC(C[NH2+]C2CC3(C2)COC(C)C3)=CC=C1C(=O)[O-]	REAL300018065989	0	45	0.0	-88.81	351.69	7.75	-81.06
COC1=CC(C[NH2+]C2CCOC3=CC=CC=C3C2)=CC=C1C(=O)[O-]	REAL300018065990	0	45	0.0	-88.30	353.19	9.12	-79.18
COC1=CC(C[NH2+]C2CCCC3=C(C=CS3)C2)=CC=C1C(=O)[O-]	REAL300018065991	0	44	0.0	-86.91	352.42	10.07	-76.84
COC1=CC(C[NH2+]CC2=C3C(=CC=C2)N=CN3C)=CC=C1C(=O)[O-]	REAL300018065992	0	43	0.0	-97.82	346.98	10.13	-87.69
COC1=CC=C(C)C(C[NH2+]CC2=CC=C(C(=O)[O-])C(OC)=C2)=C1	REAL300018065993	0	44	0.0	-88.95	352.89	8.79	-80.16
COC1=CC(CNCC2=NOC(C3CCC3)=C2)=CC=C1C(=O)[O-]	REAL300018065994	0	42	-1.0	-59.04	350.57	7.76	-51.28
COC1=CC(CNCC2=NOC(C3(C)CC3)=C2)=CC=C1C(=O)[O-]	REAL300018065995	0	42	-1.0	-59.21	353.01	7.66	-51.55
COC1=CC(C[NH2+]CC2=CC(C)=CC(F)=C2)=CC=C1C(=O)[O-]	REAL300018065996	0	40	0.0	-93.17	336.40	9.60	-83.57
COC1=CC(C[NH2+]CC2=CC=C(C)C(C)=C2C)=CC=C1C(=O)[O-]	REAL300018065997	0	46	0.0	-87.24	358.09	10.61	-76.63
COC1=CC(C[NH2+]CC2=CC=CC=C2C(C)(C)C)=CC=C1C(=O)[O-]	REAL300018065998	0	49	0.0	-82.11	362.90	11.22	-70.89
COC1=CC(C[NH2+]CC2=CN=C3CCCCCN23)=CC=C1C(=O)[O-]	REAL300018065999	0	47	0.0	-94.71	364.65	9.27	-85.44
COC1=CC(CNCC2=CN=C3CCCCCN23)=CC=C1C(=O)[O-]	REAL300018065999	1	46	-1.0	-61.15	361.50	7.91	-53.24
COC1=CC=C2SC(C[NH2+]CC3=CC=C(C(=O)[O-])C(OC)=C3)=CC2=C1	REAL300018066000	0	44	0.0	-92.50	375.51	9.70	-82.80
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1F	REAL300018072067	0	36	0.0	-36.42	312.89	9.71	-26.71
CC1(C)CC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC(C)(C)C1	REAL300018072069	0	48	0.0	-32.50	357.20	10.33	-22.17
O=C([O-])C([NH2+]C1CCC2=CC(Br)=CC=C2C1)C1=CC=C(F)C(F)=C1	REAL300018072070	0	40	0.0	-36.69	346.29	11.20	-25.49
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072071	0	46	0.0	-34.54	376.92	11.20	-23.34
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C(Cl)=C1OC	REAL300018072072	0	40	-1.0	-49.18	364.24	7.78	-41.40
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C(Cl)=C1OC	REAL300018072072	1	41	0.0	-29.92	362.70	8.84	-21.08
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CS2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072073	0	40	0.0	-35.64	355.48	11.68	-23.96
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2S1)C1=CC=C(F)C(F)=C1	REAL300018072074	0	36	0.0	-35.38	323.55	10.54	-24.84
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072075	0	43	0.0	-34.25	355.45	9.85	-24.40
CCCCCCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072076	0	55	0.0	-33.20	445.02	13.15	-20.05
CC(C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018072077	0	54	0.0	-33.16	419.76	13.39	-19.77
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC=C1F	REAL300018072078	0	36	0.0	-34.72	312.89	9.70	-25.02
O=C([O-])C([NH2+]CC1=C2NC=CC2=CC=C1)C1=CC=C(F)C(F)=C1	REAL300018072079	0	37	0.0	-33.09	318.14	9.03	-24.06
O=C([O-])C(NCC1=CSC([N+](=O)[O-])=C1)C1=CC=C(F)C(F)=C1	REAL300018072080	0	31	-1.0	-37.81	307.63	7.79	-30.02
O=C([O-])C([NH2+]CC1=CSC([N+](=O)[O-])=C1)C1=CC=C(F)C(F)=C1	REAL300018072080	1	32	0.0	-45.19	308.15	8.86	-36.33
CC(C)CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072081	0	45	0.0	-31.87	367.36	11.69	-20.18
CC1=CC=C(C2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)=C2)C=C1	REAL300018072082	0	46	0.0	-34.62	381.78	13.09	-21.53
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC(C)=C1	REAL300018072083	0	39	0.0	-31.99	329.61	10.35	-21.64
COC1=CC=C(Br)C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072084	0	36	-1.0	-47.89	334.21	7.89	-40.00
COC1=CC=C(Br)C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072084	1	37	0.0	-27.80	331.69	8.90	-18.90
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1[N+](=O)[O-]	REAL300018072085	0	39	0.0	-49.13	341.69	9.74	-39.39
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1[N+](=O)[O-]	REAL300018072085	1	38	-1.0	-54.66	343.35	8.76	-45.90
O=C([O-])C([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1=CC=C(F)C(F)=C1	REAL300018072086	0	33	0.0	-34.89	321.56	10.07	-24.82
O=C([O-])C(NCC1=CC(Cl)=CC(Cl)=C1)C1=CC=C(F)C(F)=C1	REAL300018072086	1	32	-1.0	-37.63	321.05	9.00	-28.63
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072087	0	46	0.0	-33.22	384.15	13.14	-20.08
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)F)=C1)C1=CC=C(F)C(F)=C1	REAL300018072088	0	37	0.0	-34.97	325.43	8.58	-26.39
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1OCC	REAL300018072089	0	47	0.0	-37.57	390.55	10.10	-27.47
CCOC1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1OCC	REAL300018072089	1	46	-1.0	-48.77	391.59	9.07	-39.70
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC1	REAL300018072090	0	45	0.0	-28.87	335.70	10.36	-18.51
O=C([O-])C([NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1)C1=CC=C(F)C(F)=C1	REAL300018072091	0	36	0.0	-35.93	339.99	10.47	-25.46
O=C([O-])C(NCC1=CC=C(Cl)C(C(F)(F)F)=C1)C1=CC=C(F)C(F)=C1	REAL300018072091	1	35	-1.0	-41.27	341.02	9.44	-31.83
O=C([O-])C(NCC1=CC=C(F)C=C1Br)C1=CC=C(F)C(F)=C1	REAL300018072092	0	32	-1.0	-42.59	310.99	8.54	-34.05
O=C([O-])C([NH2+]CC1=CC=C(F)C=C1Br)C1=CC=C(F)C(F)=C1	REAL300018072092	1	33	0.0	-34.14	305.65	9.53	-24.61
O=C([O-])C([NH2+]CC1=CC=C2OC(F)(F)OC2=C1)C1=CC=C(F)C(F)=C1	REAL300018072093	0	36	0.0	-37.34	327.69	8.16	-29.18
O=C([O-])C(NCC1=CC=C2OC(F)(F)OC2=C1)C1=CC=C(F)C(F)=C1	REAL300018072093	1	35	-1.0	-41.62	328.74	7.12	-34.50
O=C([O-])C([NH2+]CC1=CC=NC2=CC=CC=C12)C1=CC=C(F)C(F)=C1	REAL300018072094	0	38	0.0	-34.95	322.61	9.26	-25.69
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=C(F)C(F)=C1	REAL300018072095	0	37	0.0	-33.78	334.09	8.86	-24.92
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072096	0	39	0.0	-41.98	346.85	6.53	-35.45
CS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072096	1	38	-1.0	-50.13	348.44	5.47	-44.66
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072097	0	47	0.0	-35.54	394.37	12.07	-23.47
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072098	0	46	0.0	-33.09	377.68	10.41	-22.68
O=C([O-])C([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=CC=C(F)C(F)=C1	REAL300018072099	0	40	0.0	-36.97	341.69	11.07	-25.90
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072100	0	43	0.0	-34.91	377.09	12.94	-21.97
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1)C1=CC=C(F)C(F)=C1	REAL300018072101	0	43	0.0	-35.59	379.03	12.99	-22.60
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)S1	REAL300018072102	0	36	0.0	-29.70	320.39	9.72	-19.98
CN1C2=CC=CC=C2N=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072103	0	38	-1.0	-55.45	335.34	8.41	-47.04
O=C([O-])C([NH2+]CC1=CC=C2OCCC2=C1)C1=CC=C(F)C(F)=C1	REAL300018072104	0	38	0.0	-35.42	322.68	8.86	-26.56
O=C([O-])C([NH2+]CC1=CSC(Br)=C1)C1=CC=C(F)C(F)=C1	REAL300018072105	0	30	0.0	-35.14	298.45	8.71	-26.43
O=C([O-])C(NCC1=CSC(Br)=C1)C1=CC=C(F)C(F)=C1	REAL300018072105	1	29	-1.0	-40.86	299.40	7.63	-33.23
O=C([O-])C([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072106	0	44	0.0	-34.64	362.04	8.97	-25.67
O=C([O-])C(NCC1=CC=C(N2CCCC2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072106	1	43	-1.0	-42.42	361.67	7.85	-34.57
CS(=O)(=O)NC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072107	0	41	0.0	-43.80	363.47	5.61	-38.19
CS(=O)(=O)NC1=CC=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072107	1	40	-1.0	-49.87	365.12	4.64	-45.23
O=C([O-])C([NH2+]CC1=C2C=CNC2=CC=C1)C1=CC=C(F)C(F)=C1	REAL300018072108	0	37	0.0	-32.05	319.27	9.08	-22.97
O=C([O-])C([NH2+]CC1=CC=C2C=CNC2=C1)C1=CC=C(F)C(F)=C1	REAL300018072109	0	37	0.0	-35.27	317.54	9.03	-26.24
CC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072110	0	36	0.0	-31.99	311.81	9.47	-22.52
O=C([O-])C([NH2+]CC1=CC=CC2=C1OC(F)(F)O2)C1=CC=C(F)C(F)=C1	REAL300018072111	0	36	0.0	-42.77	327.68	8.15	-34.62
O=C([O-])C(NCC1=CC=CC2=C1OC(F)(F)O2)C1=CC=C(F)C(F)=C1	REAL300018072111	1	35	-1.0	-50.32	327.16	7.07	-43.25
CC1(C)CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)=CC=C2O1	REAL300018072112	0	47	0.0	-34.96	377.42	10.85	-24.11
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072113	0	48	0.0	-30.35	361.14	12.08	-18.27
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1=CC=C(F)C(F)=C1	REAL300018072114	0	42	0.0	-35.54	357.32	10.70	-24.84
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1=CC=C(F)C(F)=C1	REAL300018072115	0	42	0.0	-37.71	357.51	10.72	-26.99
C[NH+]1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)C=C2)CC1	REAL300018072116	0	51	1.0	-68.95	398.29	10.09	-58.86
CN1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)C=C2)CC1	REAL300018072116	1	50	0.0	-33.40	395.39	7.71	-25.69
O=C([O-])C([NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072117	0	42	0.0	-38.50	369.53	7.57	-30.93
O=C([O-])C([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1=CC=C(F)C(F)=C1	REAL300018072118	0	43	0.0	-37.81	347.86	6.88	-30.93
O=C([O-])C([NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1)C1=CC=C(F)C(F)=C1	REAL300018072119	0	48	0.0	-32.60	394.10	9.89	-22.71
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=C2Cl)CC1)C1=CC=C(F)C(F)=C1	REAL300018072120	0	48	0.0	-31.98	395.45	10.08	-21.90
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=N2)CC1)C1=CC=C(F)C(F)=C1	REAL300018072121	0	47	0.0	-33.11	373.37	7.52	-25.59
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072122	0	40	0.0	-36.01	351.41	10.28	-25.73
O=C([O-])C(NCC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072122	1	39	-1.0	-44.39	353.06	9.32	-35.07
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072123	0	40	0.0	-35.59	361.72	10.74	-24.85
O=C([O-])C(NCC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072123	1	39	-1.0	-45.06	364.69	9.74	-35.32
CC(C)(C)N1C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=N1	REAL300018072124	0	42	0.0	-36.85	350.86	8.88	-27.97
CC(C)(C)N1C=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=N1	REAL300018072124	1	41	-1.0	-43.69	350.34	7.81	-35.88
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072125	0	40	0.0	-35.58	357.10	9.69	-25.89
O=C([O-])C([NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072126	0	53	1.0	-66.08	419.68	11.78	-54.30
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1)C1=CC=C(F)C(F)=C1	REAL300018072127	0	40	0.0	-37.50	372.67	12.35	-25.15
O=C([O-])C([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072128	0	43	0.0	-37.91	357.11	8.94	-28.97
O=C([O-])C(NCC1=CN=C(N2CCCC2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072128	1	42	-1.0	-45.86	357.90	7.96	-37.90
O=C([O-])C([NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072129	0	46	0.0	-36.52	392.31	10.52	-26.00
O=C([O-])C([NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1)C1=CC=C(F)C(F)=C1	REAL300018072130	0	46	0.0	-35.41	392.12	10.65	-24.76
C[NH+](C)CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072131	0	49	1.0	-67.02	394.40	10.69	-56.33
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072132	0	44	0.0	-33.24	371.15	8.50	-24.74
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1Cl	REAL300018072133	0	37	0.0	-34.59	333.62	8.91	-25.68
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1Cl	REAL300018072133	1	36	-1.0	-44.32	334.66	7.88	-36.44
O=C([O-])C(NCC1=CSC(C2=CC=CC=N2)=N1)C1=CC=C(F)C(F)=C1	REAL300018072134	0	37	-1.0	-56.57	347.98	6.87	-49.70
COC1=NC=C(Br)C=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072135	0	35	-1.0	-46.09	336.28	5.41	-40.68
COC1=NC=C(Br)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072135	1	36	0.0	-29.92	335.15	6.44	-23.48
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072136	0	35	-1.0	-48.04	313.75	4.70	-43.34
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072136	1	36	0.0	-28.87	311.93	5.78	-23.09
O=C([O-])C(NCC1=CC=C(Br)C=N1)C1=CC=C(F)C(F)=C1	REAL300018072137	0	31	-1.0	-44.63	302.94	6.72	-37.91
O=C([O-])C([NH2+]CC1=CC=C(Br)C=N1)C1=CC=C(F)C(F)=C1	REAL300018072137	1	32	0.0	-29.28	303.08	7.80	-21.48
O=C([O-])C(NCC1=CN=C(N2CCOCC2)S1)C1=CC=C(F)C(F)=C1	REAL300018072138	0	41	-1.0	-43.36	361.43	5.26	-38.10
O=C([O-])C([NH2+]CC1=CC=CC2=NC=CC=C12)C1=CC=C(F)C(F)=C1	REAL300018072139	0	38	0.0	-35.73	324.20	9.31	-26.42
O=C([O-])C([NH2+]CC1=CC=CC(OCC(F)(F)F)=C1)C1=CC=C(F)C(F)=C1	REAL300018072140	0	40	0.0	-38.38	357.71	9.72	-28.66
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCO2)C1=CC=C(F)C(F)=C1	REAL300018072141	0	39	0.0	-30.40	331.00	8.28	-22.12
O=C([O-])C(NCC1=CC=CC2=C1OCCO2)C1=CC=C(F)C(F)=C1	REAL300018072141	1	38	-1.0	-48.11	330.83	7.14	-40.97
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCCO2)C1=CC=C(F)C(F)=C1	REAL300018072142	0	42	0.0	-35.99	349.71	9.06	-26.93
O=C([O-])C(NCC1=CC=CC2=C1OCCCO2)C1=CC=C(F)C(F)=C1	REAL300018072142	1	41	-1.0	-50.85	351.01	7.97	-42.88
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)C1=CC=C(F)C(F)=C1	REAL300018072143	0	40	0.0	-37.18	343.86	11.20	-25.98
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Br)=C2)C1)C1=CC=C(F)C(F)=C1	REAL300018072144	0	40	0.0	-37.20	348.42	11.30	-25.90
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C1=CC=C(F)C(F)=C1	REAL300018072145	0	40	0.0	-33.32	341.04	11.11	-22.21
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072146	0	41	0.0	-38.89	357.26	10.35	-28.54
O=C([O-])C(NCC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072146	1	40	-1.0	-46.41	356.99	9.31	-37.10
O=C([O-])C([NH2+]CC1=CN=C(N2CCOCC2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072147	0	44	0.0	-38.98	366.26	7.44	-31.54
O=C([O-])C(NCC1=CN=C(N2CCOCC2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072147	1	43	-1.0	-45.85	367.03	6.46	-39.39
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072148	0	43	0.0	-32.10	360.94	10.09	-22.01
C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072149	0	42	0.0	-35.30	366.74	10.61	-24.69
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=CS1)C1=CC=C(F)C(F)=C1	REAL300018072150	0	40	0.0	-32.29	352.83	11.61	-20.68
O=C([O-])C([NH2+]CC1=CC=C(F)C(C2=CC=CS2)=C1)C1=CC=C(F)C(F)=C1	REAL300018072151	0	40	0.0	-35.06	364.80	11.84	-23.22
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)C=NC2=NN1	REAL300018072152	0	38	0.0	-47.86	331.15	7.58	-40.28
CC1=C2C=C(CNC(C(=O)[O-])C3=CC=C(F)C(F)=C3)C=NC2=NN1	REAL300018072152	1	37	-1.0	-55.54	332.20	6.54	-49.00
O=C([O-])C([NH2+]CC1=CC=CC(OC2CCCC2)=C1)C1=CC=C(F)C(F)=C1	REAL300018072153	0	47	0.0	-31.96	382.82	11.28	-20.68
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)S1	REAL300018072154	0	34	-1.0	-45.59	317.11	6.76	-38.83
O=C([O-])C([NH2+]CC1=CN=C2C=CC=CN12)C1=CC=C(F)C(F)=C1	REAL300018072155	0	36	0.0	-34.79	314.93	9.49	-25.30
O=C([O-])C(NCC1=CN=C2C=CC=CN12)C1=CC=C(F)C(F)=C1	REAL300018072155	1	35	-1.0	-47.48	314.59	8.39	-39.09
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)S1	REAL300018072156	0	36	-1.0	-48.18	330.50	6.99	-41.19
CC(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072157	0	43	0.0	-31.53	355.45	9.85	-21.68
CC1=CC=C(C2=NC(CNC(C(=O)[O-])C3=CC=C(F)C(F)=C3)=CS2)C=C1	REAL300018072158	0	41	-1.0	-54.01	375.38	9.47	-44.54
CC(C)C1=NC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CS1	REAL300018072159	0	37	-1.0	-51.13	335.59	7.07	-44.06
O=C([O-])C(NCC1=CSC(C2CC2)=N1)C1=CC=C(F)C(F)=C1	REAL300018072160	0	35	-1.0	-45.51	325.37	7.29	-38.22
O=C([O-])C(NCC1=CSC(COC2=CC=CC=C2)=N1)C1=CC=C(F)C(F)=C1	REAL300018072161	0	42	-1.0	-54.66	384.26	8.34	-46.32
CCC1=NC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CS1	REAL300018072162	0	34	-1.0	-51.54	317.18	6.48	-45.06
CC(CCC1=CC=CC(F)=C1)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072163	0	42	0.0	-36.22	351.34	11.24	-24.98
CC1=CC=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072164	0	45	0.0	-33.54	366.33	11.84	-21.70
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072165	0	45	0.0	-36.78	383.66	12.16	-24.62
CC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072166	0	45	0.0	-32.94	365.05	11.81	-21.13
O=C([O-])C([NH2+]C1CCC(F)(F)CC1)C1=CC=C(F)C(F)=C1	REAL300018072167	0	36	0.0	-33.51	297.22	8.55	-24.96
CC(C1=CC=CC=C1)N1CCC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C1	REAL300018072168	0	48	0.0	-32.21	384.34	9.71	-22.50
O=C([O-])C(NC1CC[NH+](CC2CC2)CC1)C1=CC=C(F)C(F)=C1	REAL300018072169	0	45	0.0	-54.76	354.22	9.50	-45.26
O=C([O-])C([NH2+]C1CC[NH+](CC2CC2)CC1)C1=CC=C(F)C(F)=C1	REAL300018072169	1	46	1.0	-78.81	354.40	10.46	-68.35
CC(C)(C)C1=NC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CS1	REAL300018072170	0	40	-1.0	-51.33	354.53	7.57	-43.76
O=C([O-])C(NCC1=CSC(C2=CSC=C2)=N1)C1=CC=C(F)C(F)=C1	REAL300018072171	0	35	-1.0	-52.59	345.01	7.75	-44.84
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC(F)=C2)S1)C1=CC=C(F)C(F)=C1	REAL300018072172	0	40	0.0	-38.57	362.35	11.91	-26.66
O=C([O-])C([NH2+]C1CCN(C2=CC=C(F)C=C2F)CC1)C1=CC=C(F)C(F)=C1	REAL300018072173	0	45	0.0	-36.54	365.06	9.42	-27.12
O=C([O-])C([NH2+]CC1=CC2=NC=CN=C2C=C1)C1=CC=C(F)C(F)=C1	REAL300018072174	0	37	0.0	-41.04	324.13	7.47	-33.57
O=C([O-])C(NCC1=CN2C=C(Cl)C=CC2=N1)C1=CC=C(F)C(F)=C1	REAL300018072175	0	35	-1.0	-54.20	331.52	9.05	-45.15
O=C([O-])C([NH2+]CC1=CN2C=C(Cl)C=CC2=N1)C1=CC=C(F)C(F)=C1	REAL300018072175	1	36	0.0	-30.67	331.81	10.07	-20.60
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)S1	REAL300018072176	0	40	-1.0	-42.84	354.58	7.72	-35.12
CC(C)C[NH+]1CCC(NC(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC1	REAL300018072177	0	47	0.0	-50.26	360.44	9.34	-40.92
CC(C)C[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC1	REAL300018072177	1	48	1.0	-78.06	362.68	10.38	-67.68
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C(C)S1	REAL300018072178	0	36	0.0	-31.41	315.27	9.52	-21.89
CC1=CC=C(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)S2)C=C1	REAL300018072179	0	43	0.0	-34.99	375.41	12.46	-22.53
COC1=C(Cl)C=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072180	0	36	-1.0	-44.04	351.51	8.46	-35.58
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072180	1	37	0.0	-29.93	350.34	9.49	-20.44
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072181	0	39	0.0	-36.01	345.25	9.84	-26.17
CCOC1=C(OC)C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1OC	REAL300018072182	0	48	0.0	-38.70	400.55	9.09	-29.61
CCOC1=C(OC)C=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1OC	REAL300018072182	1	47	-1.0	-43.74	401.36	8.04	-35.70
O=C([O-])C([NH2+]C1CCN(CC2=CC=NC=C2)CC1)C1=CC=C(F)C(F)=C1	REAL300018072183	0	47	0.0	-34.50	374.33	7.83	-26.67
CC(C)(C)[NH+]1CCC(NC(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC1	REAL300018072184	0	47	0.0	-49.90	354.05	8.77	-41.13
CC(C)(C)[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC1	REAL300018072184	1	48	1.0	-74.88	351.41	9.63	-65.25
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC=C1SC	REAL300018072185	0	41	0.0	-36.22	357.00	9.41	-26.81
COC1=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC=C1SC	REAL300018072185	1	40	-1.0	-46.59	358.05	8.37	-38.22
CCC(C)OC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC=C1OC	REAL300018072186	0	50	0.0	-35.55	405.45	10.53	-25.02
CCC(C)OC1=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC=C1OC	REAL300018072186	1	49	-1.0	-47.85	407.10	9.57	-38.28
C=C(C)COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC=C1OC	REAL300018072187	0	48	0.0	-37.16	401.01	10.54	-26.62
C=C(C)COC1=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC=C1OC	REAL300018072187	1	47	-1.0	-48.90	402.02	9.48	-39.42
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1OCCC(C)C	REAL300018072188	0	53	0.0	-35.64	427.33	11.22	-24.42
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1OCCC(C)C	REAL300018072188	1	52	-1.0	-48.29	428.99	10.25	-38.04
O=C([O-])C([NH2+]C1CCN(CCN2CCOCC2)CC1)C1=CC=C(F)C(F)=C1	REAL300018072189	0	54	0.0	-33.82	407.51	5.09	-28.73
CCOCC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC=C1OC	REAL300018072190	0	47	0.0	-36.02	389.75	9.21	-26.81
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=NN1)C1=CC=C(F)C(F)=C1	REAL300018072191	0	40	0.0	-37.82	346.18	8.95	-28.87
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NN1)C1=CC=C(F)C(F)=C1	REAL300018072191	1	39	-1.0	-43.06	347.14	7.87	-35.19
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072192	0	45	0.0	-35.14	362.16	11.78	-23.36
O=C([O-])C(NCC1=CN(C2=CC=CC=C2)N=N1)C1=CC=C(F)C(F)=C1	REAL300018072193	0	38	-1.0	-57.21	340.73	7.87	-49.34
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CS1)C1=CC=C(F)C(F)=C1	REAL300018072194	0	38	-1.0	-42.86	349.75	8.71	-34.15
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072195	0	45	0.0	-35.41	382.37	12.13	-23.28
C=CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1Cl	REAL300018072196	0	41	0.0	-33.87	366.45	10.36	-23.51
C=CCOC1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1Cl	REAL300018072196	1	40	-1.0	-48.05	369.42	9.39	-38.66
O=C([O-])C(NCC1=CN=C(C2=CC=CC=C2)S1)C1=CC=C(F)C(F)=C1	REAL300018072197	0	38	-1.0	-47.41	354.20	9.02	-38.39
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C2OC(C)CC2=C1	REAL300018072198	0	45	0.0	-34.96	373.21	8.91	-26.05
COC1=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C2OC(C)CC2=C1	REAL300018072198	1	44	-1.0	-53.17	375.61	7.89	-45.28
CN1N=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C2=CC=CC=C21	REAL300018072199	0	38	-1.0	-46.73	337.67	7.87	-38.86
CN1N=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C2=CC=CC=C21	REAL300018072199	1	39	0.0	-36.89	338.06	8.98	-27.91
O=C([O-])C([NH2+]CC1=C2C=CC=CC2=NN1)C1=CC=C(F)C(F)=C1	REAL300018072200	0	36	0.0	-38.17	314.98	7.67	-30.50
O=C([O-])C(NCC1=NNC2=CC=CC=C21)C1=CC=C(F)C(F)=C1	REAL300018072200	1	35	-1.0	-47.32	316.22	6.64	-40.68
CN(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1F	REAL300018072201	0	41	0.0	-34.69	349.00	8.61	-26.08
O=C([O-])C(NCC1=NC=CN1CC(F)(F)F)C1=CC=C(F)C(F)=C1	REAL300018072202	0	35	-1.0	-54.18	326.46	7.58	-46.60
O=C([O-])C([NH2+]CC1=NC=CN1CC(F)(F)F)C1=CC=C(F)C(F)=C1	REAL300018072202	1	36	0.0	-32.28	325.32	8.55	-23.73
CC1CCCCC1[NH+]1CCC(NC(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC1	REAL300018072203	0	54	0.0	-50.39	393.62	10.86	-39.53
CC1CCCCC1[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC1	REAL300018072203	1	55	1.0	-78.28	392.22	11.77	-66.51
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072204	0	48	0.0	-31.64	391.94	12.68	-18.96
CC1(C)CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)=CC=C2O1	REAL300018072205	0	44	0.0	-35.53	364.22	10.28	-25.25
O=C([O-])C(NCC1=COC(C2=CC=CC=C2)=N1)C1=CC=C(F)C(F)=C1	REAL300018072206	0	38	-1.0	-46.02	345.59	6.49	-39.53
O=C([O-])C(NCC1=CSC(C2=CC=CS2)=N1)C1=CC=C(F)C(F)=C1	REAL300018072207	0	35	-1.0	-49.61	343.12	7.78	-41.83
CC(CC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072208	0	36	0.0	-32.45	312.96	9.32	-23.13
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC(C(F)(F)F)=C1	REAL300018072209	0	40	0.0	-35.48	355.00	9.32	-26.16
COC1=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC(C(F)(F)F)=C1	REAL300018072209	1	39	-1.0	-40.33	355.95	8.23	-32.10
O=C([O-])C([NH2+]CC1=CC=C(Br)C=C1Cl)C1=CC=C(F)C(F)=C1	REAL300018072210	0	33	0.0	-34.75	321.21	10.11	-24.64
O=C([O-])C(NCC1=CC=C(Br)C=C1Cl)C1=CC=C(F)C(F)=C1	REAL300018072210	1	32	-1.0	-43.52	323.60	9.06	-34.46
CC(CSC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072211	0	42	0.0	-33.80	344.25	9.80	-24.00
CN(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)N1C	REAL300018072212	0	41	0.0	-36.39	345.43	8.10	-28.29
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)N1C	REAL300018072212	1	40	-1.0	-45.26	340.63	7.37	-37.89
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CN1)C1=CC=C(F)C(F)=C1	REAL300018072213	0	39	-1.0	-52.42	346.64	8.26	-44.16
CC(C)COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072214	0	46	0.0	-33.17	379.13	10.73	-22.44
COCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072215	0	44	0.0	-36.05	373.09	8.56	-27.49
COCC(CC(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072216	0	42	0.0	-26.66	330.80	7.81	-18.85
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072217	0	42	0.0	-37.47	363.91	11.59	-25.88
CC1(C)CCCC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C1	REAL300018072218	0	45	0.0	-34.59	343.10	10.27	-24.32
O=C([O-])C([NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1)C1=CC=C(F)C(F)=C1	REAL300018072219	0	37	0.0	-36.78	343.37	9.18	-27.60
O=C([O-])C(NCC1=CC=C(OC(F)F)C(Cl)=C1)C1=CC=C(F)C(F)=C1	REAL300018072219	1	36	-1.0	-46.57	343.10	8.16	-38.41
CC1=CC(N(C)C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072220	0	44	0.0	-31.33	350.67	9.95	-21.38
O=C([O-])C([NH2+]CC1=CC=C2CCCC2=C1)C1=CC=C(F)C(F)=C1	REAL300018072221	0	40	0.0	-32.56	333.65	10.97	-21.59
CC1=CC=CC=C1CC(C)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072222	0	42	0.0	-35.43	338.81	10.84	-24.59
CC1=CC=CC(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072223	0	42	0.0	-29.29	339.32	10.94	-18.35
COC1=CC2=C(C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1)OCO2	REAL300018072224	0	40	0.0	-32.47	340.33	7.01	-25.46
COC1=CC2=C(C=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1)OCO2	REAL300018072224	1	39	-1.0	-47.79	343.40	6.05	-41.74
COC1=CC(Cl)=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1OC	REAL300018072225	0	40	-1.0	-45.49	359.59	7.73	-37.76
COC1=CC(Cl)=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1OC	REAL300018072225	1	41	0.0	-35.33	357.39	8.71	-26.62
COC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)SC=C1	REAL300018072226	0	34	0.0	-28.94	306.28	7.41	-21.53
COC1=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)SC=C1	REAL300018072226	1	33	-1.0	-46.84	307.71	6.39	-40.45
CC(C)COC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072227	0	46	0.0	-31.90	381.05	10.78	-21.12
O=C([O-])C([NH2+]CC1=CC=C(F)C2=CC=CC=C12)C1=CC=C(F)C(F)=C1	REAL300018072228	0	39	0.0	-33.92	333.30	11.20	-22.72
C=CCOC1=C(Cl)C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1OC	REAL300018072229	0	45	0.0	-36.30	401.58	10.43	-25.87
C=CCOC1=C(Cl)C=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1OC	REAL300018072229	1	44	-1.0	-41.27	401.21	9.31	-31.96
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1CN1C=CC=N1	REAL300018072230	0	47	0.0	-36.78	400.31	10.04	-26.74
O=C([O-])C([NH2+]CC1CCSCC1)C1=CC=C(F)C(F)=C1	REAL300018072231	0	37	0.0	-34.65	307.38	9.08	-25.57
CC1(C)CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)=C2O1	REAL300018072232	0	44	0.0	-28.07	365.40	10.27	-17.80
CC1(C)CC2=CC=CC(CNC(C(=O)[O-])C3=CC=C(F)C(F)=C3)=C2O1	REAL300018072232	1	43	-1.0	-51.03	364.99	9.17	-41.86
O=C([O-])C(NCC1=NC2=C(CCCC2)S1)C1=CC=C(F)C(F)=C1	REAL300018072233	0	38	-1.0	-50.92	337.45	7.80	-43.12
O=C([O-])C(NCC1=CC=NC=C1Br)C1=CC=C(F)C(F)=C1	REAL300018072234	0	31	-1.0	-43.10	300.14	6.82	-36.28
O=C([O-])C([NH2+]CC1=CC=NC=C1Br)C1=CC=C(F)C(F)=C1	REAL300018072234	1	32	0.0	-34.64	296.56	7.81	-26.83
O=C([O-])C(NCC1=CC=NC=C1Cl)C1=CC=C(F)C(F)=C1	REAL300018072235	0	31	-1.0	-43.15	296.51	6.71	-36.44
O=C([O-])C([NH2+]CC1=CC=NC=C1Cl)C1=CC=C(F)C(F)=C1	REAL300018072235	1	32	0.0	-35.45	294.65	7.75	-27.70
O=C([O-])C([NH2+]CC1=CC(F)=CC(Br)=C1)C1=CC=C(F)C(F)=C1	REAL300018072236	0	33	0.0	-35.42	314.49	9.71	-25.71
O=C([O-])C(NCC1=CC(F)=CC(Br)=C1)C1=CC=C(F)C(F)=C1	REAL300018072236	1	32	-1.0	-37.89	315.28	8.67	-29.22
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072237	0	39	0.0	-31.78	339.16	10.77	-21.01
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=N1	REAL300018072238	0	37	0.0	-37.18	321.05	7.65	-29.53
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=N1	REAL300018072238	1	36	-1.0	-44.23	320.78	6.62	-37.61
O=C([O-])C([NH2+]CC1=CC=CC(N2C=CC=N2)=C1)C1=CC=C(F)C(F)=C1	REAL300018072239	0	40	0.0	-33.13	344.52	10.20	-22.93
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2C=C1)C1=CC=C(F)C(F)=C1	REAL300018072240	0	38	0.0	-37.73	327.80	9.51	-28.22
CC1=C(Br)SC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072241	0	33	0.0	-35.60	319.58	9.50	-26.10
O=C([O-])C(NCC1=CC2=CC(Br)=CC=C2O1)C1=CC=C(F)C(F)=C1	REAL300018072242	0	35	-1.0	-47.52	338.30	9.15	-38.37
O=C([O-])C([NH2+]CC1=CN=C2CCCN12)C1=CC=C(F)C(F)=C1	REAL300018072243	0	37	0.0	-37.50	312.80	8.62	-28.88
O=C([O-])C(NCC1=CN=C2CCCN12)C1=CC=C(F)C(F)=C1	REAL300018072243	1	36	-1.0	-47.36	313.83	7.62	-39.74
CS(=O)(=O)N1CCC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC1	REAL300018072244	0	41	0.0	-45.55	339.81	4.80	-40.75
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072245	0	37	0.0	-35.10	322.71	8.40	-26.70
COC1=CC(F)=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072245	1	36	-1.0	-42.61	323.66	7.31	-35.30
CC(CC1=CN=CC=N1)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072246	0	37	0.0	-38.68	313.78	6.65	-32.03
CC(C)(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=N1	REAL300018072247	0	43	0.0	-36.30	358.40	8.99	-27.31
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=N1	REAL300018072247	1	42	-1.0	-45.17	360.79	7.96	-37.21
COC1=CC=CC=C1N1CCC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC1	REAL300018072248	0	49	0.0	-34.18	383.87	8.95	-25.23
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C(Cl)=C1	REAL300018072249	0	36	0.0	-32.55	318.69	10.07	-22.48
CC1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C(Cl)=C1	REAL300018072249	1	35	-1.0	-46.28	323.72	9.11	-37.17
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=C(F)C(F)=C1	REAL300018072250	0	35	0.0	-41.30	326.83	10.04	-31.26
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=C(F)C(F)=C1	REAL300018072250	1	34	-1.0	-44.60	328.49	9.08	-35.52
O=C([O-])C([NH2+]CCC1=CC=CC(Cl)=C1)C1=CC=C(F)C(F)=C1	REAL300018072251	0	36	0.0	-38.80	324.40	10.29	-28.51
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC=C1OC1=CC=CN=C1	REAL300018072252	0	46	0.0	-37.16	389.32	10.71	-26.45
CC1=CC=C(C2=NC=C(CNC(C(=O)[O-])C3=CC=C(F)C(F)=C3)S2)C=C1	REAL300018072253	0	41	-1.0	-43.44	374.02	9.68	-33.76
O=C([O-])C([NH2+]CC1=CC(Cl)=CC2=CC=CN=C21)C1=CC=C(F)C(F)=C1	REAL300018072254	0	38	0.0	-33.38	343.26	10.07	-23.31
O=C([O-])C([NH2+]CC1=C(Cl)C=CC2=CC=CN=C21)C1=CC=C(F)C(F)=C1	REAL300018072255	0	38	0.0	-28.29	337.85	9.86	-18.43
O=C([O-])C(NCC1=C(Cl)C=CC2=CC=CN=C21)C1=CC=C(F)C(F)=C1	REAL300018072255	1	37	-1.0	-52.50	341.49	8.88	-43.62
CS(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072256	0	38	0.0	-40.84	340.32	7.66	-33.18
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=C(F)C(F)=C1	REAL300018072257	0	34	-1.0	-43.93	330.53	9.12	-34.81
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=C(F)C(F)=C1	REAL300018072257	1	35	0.0	-41.58	328.14	10.17	-31.41
O=C([O-])C(NCC1=CC=C(C2=C(F)C=CC=C2F)O1)C1=CC=C(F)C(F)=C1	REAL300018072258	0	39	-1.0	-51.19	362.45	10.00	-41.19
CC1=CC(F)=CC=C1C1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)O1	REAL300018072259	0	42	-1.0	-47.98	375.02	10.68	-37.30
CCC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC=C(F)C(F)=C3)O2)C=C1	REAL300018072260	0	45	-1.0	-47.05	389.78	11.28	-35.77
CC(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)CCO1	REAL300018072261	0	43	0.0	-32.30	335.65	8.11	-24.19
O=C([O-])C([NH2+]CC1=CC=C2CCCCC2=C1)C1=CC=C(F)C(F)=C1	REAL300018072262	0	43	0.0	-32.31	349.49	11.52	-20.79
O=C([O-])C([NH2+]C1CCC(C2CCCCC2)CC1)C1=CC=C(F)C(F)=C1	REAL300018072263	0	52	0.0	-33.19	384.40	12.03	-21.16
CC(C)CC(C)CC(C)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072264	0	47	0.0	-31.01	355.30	10.47	-20.54
CC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072265	0	42	0.0	-34.78	344.21	10.99	-23.79
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1C(C)(C)C	REAL300018072266	0	49	0.0	-33.35	388.76	11.04	-22.31
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)O1	REAL300018072267	0	36	-1.0	-45.76	325.25	6.07	-39.69
CC(C)(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072268	0	46	0.0	-35.44	367.18	10.16	-25.28
CC(C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1)C1CCCCC1	REAL300018072269	0	45	0.0	-31.87	342.63	10.46	-21.41
NS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072270	0	38	0.0	-42.09	340.35	3.97	-38.12
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072270	1	37	-1.0	-51.19	343.31	2.97	-48.22
O=C([O-])C([NH2+]C1CCC2=CC=CC(Cl)=C2C1)C1=CC=C(F)C(F)=C1	REAL300018072271	0	40	0.0	-33.75	337.46	10.96	-22.79
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C(C)=C1	REAL300018072272	0	43	0.0	-32.04	352.33	9.84	-22.20
COC1=CC(C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072273	0	40	0.0	-32.67	336.34	9.05	-23.62
COC1=CC(C)=CC=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072273	1	39	-1.0	-49.85	338.76	8.06	-41.79
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072274	0	35	0.0	-33.50	329.76	8.15	-25.35
NC1=C(Cl)C=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072274	1	34	-1.0	-38.77	331.79	7.01	-31.76
O=C([O-])C([NH2+]C1CCC(C2=CC=C(F)C=C2)C1)C1=CC=C(F)C(F)=C1	REAL300018072275	0	43	0.0	-36.86	352.60	11.37	-25.49
COCC1=CSC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072276	0	37	0.0	-32.21	332.31	7.86	-24.35
CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)S1	REAL300018072277	0	39	0.0	-29.63	341.88	10.49	-19.14
CC(C)N1C=CN=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072278	0	38	-1.0	-52.80	328.68	7.84	-44.96
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=CC=C1[N+](=O)[O-]	REAL300018072279	0	38	0.0	-42.56	320.55	10.01	-32.55
CC1=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=CC=C1[N+](=O)[O-]	REAL300018072279	1	37	-1.0	-49.88	329.16	9.04	-40.84
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC=C1Br	REAL300018072280	0	36	0.0	-33.95	325.67	10.19	-23.76
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC=C1Cl	REAL300018072281	0	37	0.0	-35.96	331.70	8.85	-27.11
COC1=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC=C1Cl	REAL300018072281	1	36	-1.0	-44.93	334.67	7.86	-37.07
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC=C1)C1=CC=C(F)C(F)=C1	REAL300018072282	0	36	0.0	-30.21	315.44	9.39	-20.82
O=C([O-])C(NCC1=NN(C2=CC=CC=C2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072283	0	39	-1.0	-48.84	347.81	9.18	-39.66
O=C([O-])C([NH2+]CC1=NN(C2=CC=CC=C2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072283	1	40	0.0	-31.22	345.68	10.16	-21.06
O=C([O-])C(NCC1=CN=C(C(F)(F)F)S1)C1=CC=C(F)C(F)=C1	REAL300018072284	0	31	-1.0	-42.23	315.24	6.40	-35.83
O=C([O-])C([NH2+]CC1=CN=C(C(F)(F)F)S1)C1=CC=C(F)C(F)=C1	REAL300018072284	1	32	0.0	-36.25	312.86	7.44	-28.81
CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072285	0	39	0.0	-33.30	330.11	8.13	-25.17
CCC1=NN(C)C=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072285	1	38	-1.0	-48.91	334.80	7.11	-41.80
O=C([O-])C(NCC1=NN2CCCCC2=C1)C1=CC=C(F)C(F)=C1	REAL300018072286	0	39	-1.0	-50.48	331.26	7.28	-43.20
O=C([O-])C([NH2+]CC1=NN2CCCCC2=C1)C1=CC=C(F)C(F)=C1	REAL300018072286	1	40	0.0	-30.14	331.39	8.37	-21.77
CCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072287	0	39	0.0	-32.38	329.66	10.46	-21.92
COC1=NC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)S1	REAL300018072288	0	32	-1.0	-44.10	306.44	3.66	-40.44
O=C([O-])C([NH2+]C1CC2=CC=C(Cl)C=C2C1)C1=CC=C(F)C(F)=C1	REAL300018072289	0	37	0.0	-37.00	325.37	10.59	-26.41
O=C([O-])C(NCC1=CC2=C(C=N1)OCCO2)C1=CC=C(F)C(F)=C1	REAL300018072290	0	37	-1.0	-47.73	326.09	5.31	-42.42
O=C([O-])C([NH2+]CC1=CC2=C(C=N1)OCCO2)C1=CC=C(F)C(F)=C1	REAL300018072290	1	38	0.0	-32.11	327.54	6.41	-25.70
O=C([O-])C([NH2+]CC1=CN=C2C=CC(Cl)=CN12)C1=CC=C(F)C(F)=C1	REAL300018072291	0	36	0.0	-34.37	329.73	9.94	-24.43
O=C([O-])C(NCC1=CN=C2C=CC(Cl)=CN12)C1=CC=C(F)C(F)=C1	REAL300018072291	1	35	-1.0	-46.98	332.74	8.96	-38.02
CC1=CC=CN2C(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)=CN=C12	REAL300018072292	0	39	0.0	-34.11	334.45	10.03	-24.08
CC1=CC=CN2C(CNC(C(=O)[O-])C3=CC=C(F)C(F)=C3)=CN=C12	REAL300018072292	1	38	-1.0	-51.39	337.46	9.04	-42.35
CN1C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CN=C1Cl	REAL300018072293	0	33	0.0	-37.67	303.13	7.91	-29.76
CN1C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CN=C1Cl	REAL300018072293	1	32	-1.0	-42.08	304.07	6.81	-35.27
CN1C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CN=C1Br	REAL300018072294	0	33	0.0	-37.67	307.42	7.92	-29.75
CN1C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CN=C1Br	REAL300018072294	1	32	-1.0	-42.35	308.37	6.83	-35.52
O=C([O-])C(NCC1=CN(C2=CC=C(F)C=C2)N=N1)C1=CC=C(F)C(F)=C1	REAL300018072295	0	38	-1.0	-44.18	348.24	7.96	-36.22
O=C([O-])C([NH2+]CC1=CC(C(F)(F)F)=NN1)C1=CC=C(F)C(F)=C1	REAL300018072296	0	33	0.0	-37.78	307.84	6.36	-31.42
O=C([O-])C(NCC1=CC(C(F)(F)F)=NN1)C1=CC=C(F)C(F)=C1	REAL300018072296	1	32	-1.0	-38.59	309.01	5.31	-33.28
O=C([O-])C([NH2+]CC1=CC2=C(F)C=CC=C2N1)C1=CC=C(F)C(F)=C1	REAL300018072297	0	37	0.0	-34.51	325.18	9.05	-25.46
O=C([O-])C([NH2+]CC1=CC2=CC=C(F)C=C2N1)C1=CC=C(F)C(F)=C1	REAL300018072298	0	37	0.0	-36.40	324.46	9.02	-27.38
CCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=N1	REAL300018072299	0	38	-1.0	-45.03	338.19	5.59	-39.44
CCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=N1	REAL300018072299	1	39	0.0	-29.49	335.82	6.62	-22.87
CC1=C(Cl)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072300	0	36	0.0	-33.23	311.95	9.95	-23.28
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2S1)C1=CC=C(F)C(F)=C1	REAL300018072301	0	35	0.0	-38.53	320.21	8.81	-29.72
CC1=CC=CC2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)N21	REAL300018072302	0	39	0.0	-36.81	325.93	9.93	-26.88
CC1=CC=CC2=NC=C(CNC(C(=O)[O-])C3=CC=C(F)C(F)=C3)N21	REAL300018072302	1	38	-1.0	-44.30	323.33	8.91	-35.39
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072303	0	45	0.0	-34.44	372.02	9.77	-24.67
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072304	0	45	0.0	-32.91	362.33	11.05	-21.86
CC1=CC(Cl)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072305	0	36	0.0	-35.25	326.24	10.23	-25.02
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072306	0	40	0.0	-34.02	341.23	8.74	-25.28
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072307	0	45	0.0	-27.37	345.48	8.00	-19.37
O=C([O-])C([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C1=CC=C(F)C(F)=C1	REAL300018072308	0	38	0.0	-38.82	335.51	9.50	-29.32
O=C([O-])C(NCC1=CC2=CC=CC(F)=C2N=C1)C1=CC=C(F)C(F)=C1	REAL300018072308	1	37	-1.0	-43.18	334.08	8.38	-34.80
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC2=CC=CN=C12	REAL300018072309	0	41	0.0	-38.27	347.41	10.19	-28.08
CC(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C1	REAL300018072310	0	45	0.0	-28.45	335.65	10.36	-18.09
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1C	REAL300018072311	0	46	0.0	-34.51	381.02	10.83	-23.68
COC1=C(C)C=NC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1C	REAL300018072312	0	42	0.0	-28.21	347.40	7.77	-20.44
COC1=C(C)C=NC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1C	REAL300018072312	1	41	-1.0	-47.24	349.18	6.75	-40.49
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072313	0	43	0.0	-29.33	360.07	10.63	-18.70
COC1=CC2=CC=CC=C2C=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072313	1	42	-1.0	-50.02	363.17	9.67	-40.35
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)S1	REAL300018072314	0	36	0.0	-43.24	339.25	5.69	-37.55
CS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)S1	REAL300018072314	1	35	-1.0	-48.01	340.68	4.66	-43.35
O=C([O-])C([NH2+]CC1=C2N=CC(Br)=CN2N=C1)C1=CC=C(F)C(F)=C1	REAL300018072315	0	35	0.0	-36.50	330.69	8.57	-27.93
O=C([O-])C(NCC1=C2N=CC(Br)=CN2N=C1)C1=CC=C(F)C(F)=C1	REAL300018072315	1	34	-1.0	-48.10	331.50	7.52	-40.58
CC(C)(C)C1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC=C(F)C(F)=C3)O2)C=C1	REAL300018072316	0	51	-1.0	-46.81	423.01	12.16	-34.65
NC1=C(F)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072317	0	35	0.0	-32.69	299.15	7.24	-25.45
NC1=C(F)C=CC=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072317	1	34	-1.0	-40.55	303.68	6.05	-34.50
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)CCN1CC1=CC=CC=C1	REAL300018072318	0	51	0.0	-31.87	387.38	9.64	-22.23
CC1CC(NC(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300018072318	1	51	0.0	-50.68	386.01	10.75	-39.93
CC1CC(NC(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300018072318	1	51	0.0	-45.32	386.86	11.39	-33.93
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072319	0	36	0.0	-35.21	322.27	10.00	-25.21
O=C([O-])C(NCC1=CC2=CC(Cl)=CN=C2O1)C1=CC=C(F)C(F)=C1	REAL300018072320	0	34	-1.0	-46.32	326.08	5.92	-40.40
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCC2)C1=CC=C(F)C(F)=C1	REAL300018072321	0	40	0.0	-31.10	331.10	10.86	-20.24
O=C([O-])C(NCC1=NC(Cl)=CS1)C1=CC=C(F)C(F)=C1	REAL300018072322	0	28	-1.0	-49.34	290.69	5.62	-43.72
COC1=NSC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072323	0	32	-1.0	-40.26	304.91	3.90	-36.36
O=C([O-])C([NH2+]CC1=CN=C2C=CC(Br)=CN12)C1=CC=C(F)C(F)=C1	REAL300018072324	0	36	0.0	-34.24	334.29	10.04	-24.20
O=C([O-])C(NCC1=CN=C2C=CC(Br)=CN12)C1=CC=C(F)C(F)=C1	REAL300018072324	1	35	-1.0	-46.71	337.30	9.06	-37.65
O=C([O-])C([NH2+]CC1=NC=CC2=CC=CC=C21)C1=CC=C(F)C(F)=C1	REAL300018072325	0	38	0.0	-28.38	321.22	9.23	-19.15
O=C([O-])C(NCC1=NC=CC2=CC=CC=C21)C1=CC=C(F)C(F)=C1	REAL300018072325	1	37	-1.0	-48.04	326.86	8.32	-39.72
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072326	0	51	0.0	-35.07	422.92	13.83	-21.24
CCN(CC)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1F	REAL300018072327	0	47	0.0	-33.53	385.44	10.06	-23.47
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C(SC)C=C1OC	REAL300018072328	0	45	0.0	-30.37	380.52	9.13	-21.24
COC1=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C(SC)C=C1OC	REAL300018072328	1	44	-1.0	-47.36	383.59	8.10	-39.26
CN(C)C1=CC=C(N2CCC([NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)CC2)C=C1	REAL300018072329	0	53	0.0	-33.53	406.66	9.74	-23.79
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072330	0	44	0.0	-39.50	359.77	11.46	-28.04
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC(C2=CC=CC=C2)C1	REAL300018072331	0	49	0.0	-28.92	366.95	13.00	-15.92
O=C([O-])C(NCC1=CN=C(C2CC2)O1)C1=CC=C(F)C(F)=C1	REAL300018072332	0	35	-1.0	-48.80	317.85	5.31	-43.49
O=C([O-])C(NCC1=NC2=CC=C(F)C=C2S1)C1=CC=C(F)C(F)=C1	REAL300018072333	0	34	-1.0	-48.22	327.00	7.58	-40.64
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC2=CC=CC=C21	REAL300018072334	0	43	0.0	-35.18	362.57	10.66	-24.52
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072335	0	39	0.0	-35.83	333.08	7.44	-28.39
CCOC1=CN=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072335	1	38	-1.0	-46.82	335.22	6.46	-40.36
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072336	0	40	0.0	-35.10	345.89	9.36	-25.74
CCOC1=CC(F)=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072336	1	39	-1.0	-42.33	345.51	8.24	-34.09
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072337	0	43	0.0	-36.76	353.61	9.65	-27.11
CN1N=C(C2CC2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072338	0	40	0.0	-34.10	339.10	8.68	-25.42
CN1N=C(C2CC2)C=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072338	1	39	-1.0	-43.30	340.07	7.60	-35.70
O=C([O-])C(NC1CC[N@@H+]2CCCC2C1)C1=CC=C(F)C(F)=C1	REAL300018072339	0	42	0.0	-51.59	328.50	8.81	-42.78
O=C([O-])C(NC1CC[N@H+]2CCCC2C1)C1=CC=C(F)C(F)=C1	REAL300018072339	1	42	0.0	-55.53	331.18	8.54	-46.99
O=C([O-])C([NH2+]C1CC[N@@H+]2CCCC2C1)C1=CC=C(F)C(F)=C1	REAL300018072339	1	43	1.0	-78.89	322.66	9.53	-69.36
O=C([O-])C([NH2+]C1CC[N@H+]2CCCC2C1)C1=CC=C(F)C(F)=C1	REAL300018072339	1	43	1.0	-77.15	327.11	9.29	-67.86
O=C([O-])C([NH2+]C1CCC2(CCCCC2)CC1)C1=CC=C(F)C(F)=C1	REAL300018072340	0	49	0.0	-30.58	355.15	10.89	-19.69
CC([NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1)C(C)C1=CC=CC=C1	REAL300018072341	0	42	0.0	-33.03	333.47	10.59	-22.44
O=C([O-])C([NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)C1=CC=C(F)C(F)=C1	REAL300018072342	0	41	0.0	-38.17	341.27	10.09	-28.08
COC1=CC=CC2=C(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)C=CC=C12	REAL300018072343	0	43	0.0	-34.25	352.05	10.40	-23.85
O=C([O-])C([NH2+]CC1=CC=NN1CC1CC1)C1=CC=C(F)C(F)=C1	REAL300018072344	0	40	0.0	-33.60	342.19	9.10	-24.50
O=C([O-])C(NCC1=CC=NN1CC1CC1)C1=CC=C(F)C(F)=C1	REAL300018072344	1	39	-1.0	-41.77	342.86	7.97	-33.80
CC(CCC1=CC=CN=C1)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072345	0	41	0.0	-34.70	338.47	9.35	-25.35
CC(C)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072346	0	42	0.0	-32.65	347.00	10.95	-21.70
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)O1	REAL300018072347	0	34	-1.0	-49.03	326.34	1.18	-47.85
O=C([O-])C([NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1)C1=CC=C(F)C(F)=C1	REAL300018072348	0	44	0.0	-35.95	364.59	12.00	-23.95
O=C([O-])C([NH2+]C1CCC2(CCOCC2)CC1)C1=CC=C(F)C(F)=C1	REAL300018072349	0	47	0.0	-34.87	346.98	8.55	-26.32
COC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1C	REAL300018072350	0	39	0.0	-34.40	325.41	7.11	-27.29
COC1=CN=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1C	REAL300018072350	1	38	-1.0	-42.68	327.17	6.03	-36.65
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1Cl)C1=CC=C(F)C(F)=C1	REAL300018072351	0	36	0.0	-40.72	329.77	10.31	-30.41
O=C([O-])C(NCC1=CC2=CN=CC=C2O1)C1=CC=C(F)C(F)=C1	REAL300018072352	0	34	-1.0	-49.48	311.74	6.81	-42.67
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)F)S1)C1=CC=C(F)C(F)=C1	REAL300018072353	0	33	0.0	-37.03	317.02	9.31	-27.72
O=C([O-])C(NCC1=CC=C(C(F)(F)F)S1)C1=CC=C(F)C(F)=C1	REAL300018072353	1	32	-1.0	-38.00	318.45	8.28	-29.72
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)NC2=CC=C1	REAL300018072354	0	40	0.0	-34.45	339.63	9.62	-24.83
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC1	REAL300018072355	0	43	0.0	-32.47	341.09	8.39	-24.08
O=C([O-])C([NH2+]CC1=CSC(C(F)(F)F)=C1)C1=CC=C(F)C(F)=C1	REAL300018072356	0	33	0.0	-37.54	317.41	9.17	-28.37
O=C([O-])C(NCC1=CSC(C(F)(F)F)=C1)C1=CC=C(F)C(F)=C1	REAL300018072356	1	32	-1.0	-41.13	318.36	8.09	-33.04
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C(C)=C1	REAL300018072357	0	46	0.0	-32.23	370.76	10.54	-21.69
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1OC1CC1	REAL300018072358	0	45	0.0	-37.44	375.95	9.87	-27.57
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1OC1CC1	REAL300018072358	1	44	-1.0	-44.54	376.44	8.81	-35.73
O=C([O-])C([NH2+]C1CCC2(CCCC2)CC1)C1=CC=C(F)C(F)=C1	REAL300018072359	0	46	0.0	-32.67	344.15	10.56	-22.11
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072360	0	35	0.0	-37.33	317.53	8.15	-29.18
O=C([O-])C(NCC1=CC=C(C(F)F)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072360	1	34	-1.0	-40.30	317.01	7.07	-33.23
O=C([O-])C([NH2+]C1CCC2=CC=CC=C2CC1)C1=CC=C(F)C(F)=C1	REAL300018072361	0	43	0.0	-31.93	338.58	11.04	-20.89
O=C([O-])C(NCC1=NC=C(Br)S1)C1=CC=C(F)C(F)=C1	REAL300018072362	0	28	-1.0	-46.13	295.41	5.93	-40.20
CCC1(C)CCC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC1	REAL300018072363	0	45	0.0	-32.45	334.42	9.79	-22.66
O=C([O-])C([NH2+]C1CCCC2=CC=CC=C2C1)C1=CC=C(F)C(F)=C1	REAL300018072364	0	43	0.0	-36.20	338.33	11.02	-25.18
CN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C(C(F)F)=N1	REAL300018072365	0	36	0.0	-38.77	318.89	7.71	-31.06
CN1C=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C(C(F)F)=N1	REAL300018072365	1	35	-1.0	-53.25	323.47	6.60	-46.65
CC([NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1)C1CCCCCC1	REAL300018072366	0	45	0.0	-30.34	330.82	10.23	-20.11
CC([NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018072367	0	45	0.0	-28.76	373.00	11.53	-17.23
CC(NC(C(=O)[O-])C1=CC=C(F)C(F)=C1)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018072367	1	44	-1.0	-45.07	369.72	10.29	-34.78
CCC1(CC)CCC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC1	REAL300018072368	0	48	0.0	-32.54	349.63	10.29	-22.25
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCOC2)C1=CC=C(F)C(F)=C1	REAL300018072369	0	41	0.0	-32.17	334.32	9.03	-23.14
O=C([O-])C([NH2+]CC1CC1C1=CC=C(F)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072370	0	40	0.0	-37.53	343.69	11.24	-26.29
CC(CC1=COC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072371	0	42	0.0	-40.82	351.64	10.74	-30.08
NS(=O)(=O)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072372	0	38	0.0	-43.85	342.33	4.01	-39.84
NS(=O)(=O)C1=CC=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072372	1	37	-1.0	-49.67	342.00	2.98	-46.69
CCCN1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072373	0	39	0.0	-31.81	325.15	8.27	-23.54
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072373	1	38	-1.0	-41.89	331.44	7.18	-34.71
CC1=CC=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)NC2=C1	REAL300018072374	0	40	0.0	-35.04	340.04	9.63	-25.41
O=C([O-])C([NH2+]CC1=C2CCCN2N=C1)C1=CC=C(F)C(F)=C1	REAL300018072375	0	37	0.0	-33.77	313.27	7.63	-26.14
O=C([O-])C(NCC1=C2CCCN2N=C1)C1=CC=C(F)C(F)=C1	REAL300018072375	1	36	-1.0	-51.55	315.60	6.63	-44.92
O=C([O-])C(NCC1=NN2CCCC2=C1)C1=CC=C(F)C(F)=C1	REAL300018072376	0	36	-1.0	-52.42	314.25	6.47	-45.95
O=C([O-])C([NH2+]CC1=NN2CCCC2=C1)C1=CC=C(F)C(F)=C1	REAL300018072376	1	37	0.0	-31.65	314.65	7.57	-24.08
O=C([O-])C(NCC1=NC=C(C(F)(F)F)S1)C1=CC=C(F)C(F)=C1	REAL300018072377	0	31	-1.0	-37.52	312.29	6.26	-31.26
O=C([O-])C([NH2+]C1CCCCC(C2=CC=CC=C2)C1)C1=CC=C(F)C(F)=C1	REAL300018072378	0	49	0.0	-33.95	374.61	12.28	-21.67
O=C([O-])C(NCC1=CC2=CC=CN=C2O1)C1=CC=C(F)C(F)=C1	REAL300018072379	0	34	-1.0	-51.01	309.31	5.42	-45.59
CC1=CC(C)=CC(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)C=C2)=C1	REAL300018072380	0	49	0.0	-34.44	403.19	13.74	-20.70
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC=C1N1C=NC=N1	REAL300018072381	0	42	0.0	-41.36	360.55	12.54	-28.82
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC1	REAL300018072382	0	45	0.0	-33.43	335.73	10.07	-23.36
CC1(C)CCCC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC1	REAL300018072383	0	45	0.0	-32.40	326.08	9.56	-22.84
CC(C)(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC1	REAL300018072384	0	51	0.0	-33.72	367.04	10.85	-22.87
O=C([O-])C(NCC1=CC2=CC(F)=CC=C2O1)C1=CC=C(F)C(F)=C1	REAL300018072385	0	35	-1.0	-47.50	323.43	8.62	-38.88
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)F)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072386	0	40	0.0	-37.18	350.54	9.55	-27.63
O=C([O-])C(NCC1=CC2=C(C=C1OC(F)F)OCO2)C1=CC=C(F)C(F)=C1	REAL300018072387	0	39	-1.0	-46.92	353.41	6.28	-40.64
O=C([O-])C([NH2+]CC1=CC2=C(C=C1OC(F)F)OCO2)C1=CC=C(F)C(F)=C1	REAL300018072387	1	40	0.0	-36.33	352.02	7.36	-28.97
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C(Br)=C1	REAL300018072388	0	36	-1.0	-46.48	336.62	7.77	-38.71
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C(Br)=C1	REAL300018072388	1	37	0.0	-27.67	333.86	8.88	-18.79
COCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072389	0	40	0.0	-33.63	343.15	8.78	-24.85
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072390	0	43	0.0	-37.52	381.28	11.32	-26.20
CC1=NN(C2=CC=C(Cl)C=C2)C=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072390	1	42	-1.0	-46.12	385.02	10.33	-35.79
CN(C)CC1=NC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CS1	REAL300018072391	0	39	-1.0	-43.27	348.81	4.47	-38.80
O=C([O-])C([NH2+]CC1=CC=C(SC2=CC=CC=C2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072392	0	44	0.0	-36.36	388.68	13.16	-23.20
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072393	0	50	0.0	-40.42	393.48	9.93	-30.49
CC1=CC=C(CC[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072394	0	39	0.0	-36.78	331.00	10.52	-26.26
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1OC	REAL300018072395	0	44	0.0	-36.05	361.62	8.86	-27.19
O=C([O-])C([NH2+]CC1=CC=CC=C1C1CC1)C1=CC=C(F)C(F)=C1	REAL300018072396	0	40	0.0	-30.58	325.61	10.89	-19.69
CC1=C(Br)C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)S1	REAL300018072397	0	33	0.0	-32.60	320.67	9.56	-23.04
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1F)C1=CC=C(F)C(F)=C1	REAL300018072398	0	36	0.0	-41.62	319.54	9.88	-31.74
CC1=CC(CC[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC(C)=C1	REAL300018072399	0	42	0.0	-36.73	352.42	11.16	-25.57
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C(C)=C1OC	REAL300018072400	0	50	0.0	-42.96	399.10	10.15	-32.81
COC1=CC=C(N2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)C=N2)C=C1	REAL300018072401	0	44	0.0	-37.07	376.41	9.57	-27.50
COC1=CC=C(N2C=C(CNC(C(=O)[O-])C3=CC=C(F)C(F)=C3)C=N2)C=C1	REAL300018072401	1	43	-1.0	-47.23	377.45	8.53	-38.70
CC(CCC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072402	0	39	0.0	-34.36	330.68	10.03	-24.33
COCCC1=CC=C(OCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072403	0	50	0.0	-31.05	409.70	9.78	-21.27
CCC(CC1=CC=C(Br)C=C1)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072404	0	42	0.0	-35.73	357.58	11.38	-24.35
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072405	0	43	0.0	-39.25	376.66	11.49	-27.76
CC1=NN(C2=CC=CC=C2Cl)C=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072405	1	42	-1.0	-47.77	378.58	10.43	-37.34
O=C([O-])C([NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1)C1=CC=C(F)C(F)=C1	REAL300018072406	0	46	0.0	-33.89	380.51	12.38	-21.51
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=N2)=NN1)C1=CC=C(F)C(F)=C1	REAL300018072407	0	39	0.0	-36.10	342.34	7.24	-28.86
O=C([O-])C(NCC1=CC(C2=CC=CC=N2)=NN1)C1=CC=C(F)C(F)=C1	REAL300018072407	1	38	-1.0	-44.58	343.93	6.18	-38.40
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072408	0	39	0.0	-33.81	321.26	8.03	-25.78
CN1N=CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)=CN=C21	REAL300018072409	0	38	0.0	-39.80	331.09	8.16	-31.64
CN1N=CC2=CC(CNC(C(=O)[O-])C3=CC=C(F)C(F)=C3)=CN=C21	REAL300018072409	1	37	-1.0	-44.85	333.46	7.13	-37.72
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072410	0	42	0.0	-37.03	355.50	11.23	-25.80
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072411	0	45	0.0	-32.42	361.33	11.45	-20.97
COCC(CC1CCOCC1)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072412	0	47	0.0	-29.40	364.97	7.18	-22.22
CN1C=C(CCC[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=N1	REAL300018072413	0	39	0.0	-40.00	333.91	8.40	-31.60
CN1CCN(C2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)C=N2)CC1	REAL300018072414	0	48	0.0	-37.64	390.16	7.31	-30.33
O=C([O-])C([NH2+]C1CC=C(C2=CC=C(Cl)C=C2)CC1)C1=CC=C(F)C(F)=C1	REAL300018072415	0	44	0.0	-35.97	376.81	12.51	-23.46
O=C([O-])C(NCC1=C(C2CC2)N(C2=CC=CC=C2)N=N1)C1=CC=C(F)C(F)=C1	REAL300018072416	0	45	-1.0	-58.86	379.72	9.66	-49.20
CN1C2=CC=C(C(F)(F)F)C=C2N=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072417	0	41	-1.0	-53.89	374.53	9.35	-44.54
CC1CCC2=C(C1)SC(CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1)=N2	REAL300018072418	0	41	-1.0	-50.44	358.24	8.41	-42.03
CCC1=CN=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)S1	REAL300018072419	0	34	-1.0	-49.33	317.11	6.78	-42.55
O=C([O-])C([NH2+]C1CCC2COCCC2C1)C1=CC=C(F)C(F)=C1	REAL300018072420	0	44	0.0	-33.96	338.94	8.36	-25.60
CC1(C)CC2(CC([NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)C2)CO1	REAL300018072421	0	44	0.0	-36.35	350.92	8.56	-27.79
CC1CC2(CC([NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)C2)CO1	REAL300018072422	0	41	0.0	-38.04	332.10	7.93	-30.11
O=C([O-])C([NH2+]C1CCOC2=CC=CC=C2C1)C1=CC=C(F)C(F)=C1	REAL300018072423	0	41	0.0	-34.56	332.09	9.29	-25.27
O=C([O-])C([NH2+]C1CCCC2=C(C=CS2)C1)C1=CC=C(F)C(F)=C1	REAL300018072424	0	40	0.0	-36.64	330.94	10.22	-26.42
CN1C=NC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)=C21	REAL300018072425	0	39	0.0	-35.75	324.57	10.25	-25.50
COC1=CC=C(C)C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072426	0	40	0.0	-30.27	327.40	8.81	-21.46
O=C([O-])C(NCC1=NOC(C2CCC2)=C1)C1=CC=C(F)C(F)=C1	REAL300018072427	0	38	-1.0	-47.61	332.87	8.20	-39.41
CC1(C2=CC(CNC(C(=O)[O-])C3=CC=C(F)C(F)=C3)=NO2)CC1	REAL300018072428	0	38	-1.0	-51.73	336.71	8.16	-43.57
CCC1=CC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072429	0	39	0.0	-30.48	321.65	10.34	-20.14
CC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072430	0	36	0.0	-36.21	315.92	9.80	-26.41
CC1=CC(F)=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072430	1	35	-1.0	-41.57	315.39	8.71	-32.86
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C(C)=C1C	REAL300018072431	0	42	0.0	-31.32	337.64	10.78	-20.54
O=C([O-])C([NH2+]CC1=CN=C2CCCCCN12)C1=CC=C(F)C(F)=C1	REAL300018072432	0	43	0.0	-37.13	344.19	9.46	-27.67
O=C([O-])C(NCC1=CN=C2CCCCCN12)C1=CC=C(F)C(F)=C1	REAL300018072432	1	42	-1.0	-44.83	343.90	8.42	-36.41
COC1=CC=C2SC(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)=CC2=C1	REAL300018072433	0	40	0.0	-36.33	355.02	9.88	-26.45
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NO1)C1=CC=C(F)C(F)=C1	REAL300018072434	0	38	-1.0	-43.98	343.89	9.22	-34.76
CCN1CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)=CC=C21	REAL300018072435	0	45	0.0	-33.49	366.09	9.65	-23.84
CC1(C)CC2(CO1)CCC([NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1)CC2	REAL300018072436	0	50	0.0	-33.81	374.62	9.35	-24.46
CSC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1Cl	REAL300018072437	0	37	0.0	-34.36	343.31	10.53	-23.83
CSC1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1Cl	REAL300018072437	1	36	-1.0	-43.79	344.36	9.48	-34.31
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC=C1C1CC1	REAL300018072438	0	43	0.0	-32.18	353.19	11.62	-20.56
COC1=CC=CC2=C1CCCC([NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1)C2	REAL300018072439	0	47	0.0	-37.86	367.33	10.44	-27.42
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC=N1	REAL300018072440	0	39	0.0	-37.94	335.11	6.64	-31.30
CCOC1=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC=N1	REAL300018072440	1	38	-1.0	-47.98	336.77	5.68	-42.30
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1C1CC1	REAL300018072441	0	43	0.0	-32.10	355.15	11.68	-20.42
CC1=NN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)C(C)=C2)C=C1	REAL300018072442	0	46	0.0	-39.04	378.22	11.29	-27.75
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)C(F)(F)F)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072443	0	39	0.0	-36.43	359.30	10.94	-25.49
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072444	0	43	0.0	-38.02	375.09	11.26	-26.76
CC1=NN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)C=C2)C=C1Cl	REAL300018072445	0	43	0.0	-40.08	383.71	11.31	-28.77
O=C([O-])C(NCC1=CN=C(C2CCOCC2)O1)C1=CC=C(F)C(F)=C1	REAL300018072446	0	42	-1.0	-45.56	361.20	4.52	-41.04
O=C([O-])C(NCC1=NOC(C2CC2)=C1)C1=CC=C(F)C(F)=C1	REAL300018072447	0	35	-1.0	-51.96	317.70	7.74	-44.22
CC1OC2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)C=C2C1C	REAL300018072448	0	44	0.0	-35.78	361.52	10.17	-25.61
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1OC(F)F	REAL300018072449	0	40	0.0	-36.99	345.50	9.33	-27.66
CC(C)C1=CC=C(O)C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072450	0	43	0.0	-31.94	354.68	8.34	-23.60
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)NN=C1C(F)(F)F	REAL300018072451	0	36	0.0	-36.95	323.61	6.95	-30.00
CC1=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)NN=C1C(F)(F)F	REAL300018072451	1	35	-1.0	-42.04	328.86	5.92	-36.12
O=C([O-])C([NH2+]C1CCC2(CCC2)CC1)C1=CC=C(F)C(F)=C1	REAL300018072452	0	43	0.0	-30.28	330.56	10.07	-20.21
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1O	REAL300018072453	0	37	0.0	-35.73	319.19	6.96	-28.77
CC1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1O	REAL300018072453	1	36	-1.0	-48.57	320.23	5.92	-42.65
O=C([O-])C(NCC1=NC(C2CC2)=CS1)C1=CC=C(F)C(F)=C1	REAL300018072454	0	35	-1.0	-41.42	322.29	7.16	-34.26
O=C([O-])C(NCC1=CN(CC2CC2)N=N1)C1=CC=C(F)C(F)=C1	REAL300018072455	0	38	-1.0	-52.22	336.18	6.85	-45.37
O=C([O-])C([NH2+]CC1=CC=C2CCOC2=C1)C1=CC=C(F)C(F)=C1	REAL300018072456	0	38	0.0	-33.25	323.94	8.90	-24.35
O=C([O-])C(NCC1=NC2=C(CCCC2)N1)C1=CC=C(F)C(F)=C1	REAL300018072457	0	39	-1.0	-49.50	330.53	7.07	-42.43
O=C([O-])C([NH2+]CC1=CC=C2COCCC2=C1)C1=CC=C(F)C(F)=C1	REAL300018072458	0	41	0.0	-34.30	340.50	9.12	-25.18
O=C([O-])C([NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1)C1=CC=C(F)C(F)=C1	REAL300018072459	0	41	0.0	-38.72	352.40	8.91	-29.81
O=C([O-])C(NCC1=CN=CC(C2=CC=CN=C2)=C1)C1=CC=C(F)C(F)=C1	REAL300018072459	1	40	-1.0	-45.86	351.88	7.83	-38.03
O=C([O-])C([NH2+]C1CC(COCC2=CC=CC=C2)C1)C1=CC=C(F)C(F)=C1	REAL300018072460	0	47	0.0	-39.61	384.42	10.77	-28.84
CSC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072461	0	37	0.0	-32.08	328.30	10.08	-22.00
O=C([O-])C([NH2+]C1CCC2=CC(Cl)=CC=C2C1)C1=CC=C(F)C(F)=C1	REAL300018072462	0	40	0.0	-38.11	342.00	11.10	-27.01
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Br)C1)C1=CC=C(F)C(F)=C1	REAL300018072463	0	40	0.0	-33.16	345.03	11.20	-21.96
O=C([O-])C([NH2+]CC1=CC=C(CC2CC2)S1)C1=CC=C(F)C(F)=C1	REAL300018072464	0	40	0.0	-29.79	351.99	11.28	-18.51
O=C([O-])C([NH2+]CC1=CC=C(OC2CC2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072465	0	41	0.0	-34.17	347.33	10.00	-24.17
O=C([O-])C([NH2+]CC1=CC=C(OC(F)(F)F)C=C1F)C1=CC=C(F)C(F)=C1	REAL300018072466	0	37	0.0	-30.27	339.64	8.87	-21.40
O=C([O-])C(NCC1=CC=C(OC(F)(F)F)C=C1F)C1=CC=C(F)C(F)=C1	REAL300018072466	1	36	-1.0	-46.75	340.48	7.87	-38.88
O=C([O-])C([NH2+]CC1=CC=CC(C(F)(F)C(F)(F)F)=C1)C1=CC=C(F)C(F)=C1	REAL300018072467	0	39	0.0	-33.49	359.29	10.94	-22.55
CC1=NC=CN1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C(C)=C1	REAL300018072468	0	46	0.0	-38.24	379.31	12.03	-26.21
CC1=C(C)N(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)C=C2)C=N1	REAL300018072469	0	46	0.0	-40.53	385.84	12.67	-27.86
O=C([O-])C([NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1)C1=CC=C(F)C(F)=C1	REAL300018072470	0	47	0.0	-32.41	383.09	13.09	-19.32
C[NH+](C)CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072471	0	48	1.0	-69.57	388.95	11.82	-57.75
CC1=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)OC2=CC=C(F)C=C12	REAL300018072472	0	38	-1.0	-43.94	342.27	9.21	-34.73
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072473	0	39	0.0	-31.85	341.10	10.85	-21.00
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072474	0	43	0.0	-37.86	366.86	10.15	-27.71
CN1N=C(C2=CC=CC=C2)C=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072474	1	42	-1.0	-48.55	369.25	9.13	-39.42
CCCN1C=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=N1	REAL300018072475	0	38	-1.0	-53.69	333.73	7.36	-46.33
CCCN1C=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=N1	REAL300018072475	1	39	0.0	-30.69	334.02	8.39	-22.30
CC(C)N1C=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=N1	REAL300018072476	0	38	-1.0	-50.18	330.81	7.05	-43.13
CC(C)N1C=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=N1	REAL300018072476	1	39	0.0	-30.32	331.21	8.16	-22.16
CC(C)(C)C1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072477	0	44	0.0	-33.10	358.19	9.53	-23.57
CC(C)(C)C1=CN=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072477	1	43	-1.0	-45.35	360.57	8.50	-36.85
O=C([O-])C(NCC1=NN(CC(F)(F)F)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072478	0	35	-1.0	-52.83	330.01	7.03	-45.80
O=C([O-])C([NH2+]CC1=NN(CC(F)(F)F)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072478	1	36	0.0	-33.92	329.08	8.11	-25.81
CN1C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=NC2=C1CCCC2	REAL300018072479	0	42	-1.0	-55.72	351.64	8.74	-46.98
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2C=N1)C1=CC=C(F)C(F)=C1	REAL300018072480	0	38	0.0	-30.35	329.27	9.49	-20.86
O=C([O-])C(NCC1=CC2=CC=CC=C2C=N1)C1=CC=C(F)C(F)=C1	REAL300018072480	1	37	-1.0	-53.62	330.28	8.44	-45.18
COC1=NC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC=C1C	REAL300018072481	0	38	-1.0	-52.49	336.44	5.41	-47.08
COC1=NC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC=C1C	REAL300018072481	1	39	0.0	-29.89	335.42	6.45	-23.44
O=C([O-])C([NH2+]CC1=CC=CC(C(F)F)=C1F)C1=CC=C(F)C(F)=C1	REAL300018072482	0	36	0.0	-30.81	324.75	9.93	-20.88
O=C([O-])C(NCC1=CC=CC(C(F)F)=C1F)C1=CC=C(F)C(F)=C1	REAL300018072482	1	35	-1.0	-54.77	326.18	8.91	-45.86
O=C([O-])C([NH2+]CC1=CC=CC2=C1COCC2)C1=CC=C(F)C(F)=C1	REAL300018072483	0	41	0.0	-33.66	331.05	8.97	-24.69
CCOC1=CC=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072484	0	40	0.0	-31.95	353.51	9.82	-22.13
CCOC1=CC=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072484	1	39	-1.0	-44.99	354.66	8.73	-36.26
O=C([O-])C(NCC1=CC2=C(CCCC2)O1)C1=CC=C(F)C(F)=C1	REAL300018072485	0	39	-1.0	-45.32	330.94	8.78	-36.54
CCC(C)N1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072486	0	42	0.0	-32.21	345.46	8.72	-23.49
CCC(C)N1N=CC=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072486	1	41	-1.0	-41.86	348.91	7.75	-34.11
O=C([O-])C([NH2+]CC1=CN(C2CCCCC2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072487	0	46	0.0	-32.77	370.81	10.04	-22.73
O=C([O-])C(NCC1=CN(C2CCCCC2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072487	1	45	-1.0	-42.57	372.37	8.99	-33.58
O=C([O-])C([NH2+]C1CC2CCCCC2C1)C1=CC=C(F)C(F)=C1	REAL300018072488	0	43	0.0	-31.63	330.48	10.20	-21.43
COC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=CC=C1C(C)(C)C	REAL300018072489	0	49	0.0	-31.33	381.78	10.81	-20.52
COC1=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=CC=C1C(C)(C)C	REAL300018072489	1	48	-1.0	-43.84	380.96	9.69	-34.15
CN1C=C(Br)N=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072490	0	32	-1.0	-41.38	309.18	6.89	-34.49
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=N1	REAL300018072491	0	39	0.0	-36.21	331.13	6.30	-29.91
COC1=CC(C)=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=N1	REAL300018072491	1	38	-1.0	-39.64	326.63	5.16	-34.48
O=C([O-])C(NCC1=NC2=CC=CC=C2S1)C1=CC=C(F)C(F)=C1	REAL300018072492	0	34	-1.0	-52.47	320.59	7.51	-44.96
COC1=CC=CC(C2CC([NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)C2)=C1	REAL300018072493	0	44	0.0	-36.38	356.63	9.98	-26.40
CC1=NOC(C2CC([NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)C2)=N1	REAL300018072494	0	38	0.0	-47.20	324.43	6.41	-40.79
O=C([O-])C([NH2+]C1CC(C2CCOCC2)C1)C1=CC=C(F)C(F)=C1	REAL300018072495	0	44	0.0	-37.00	347.80	8.71	-28.29
CCCN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072496	0	39	0.0	-36.33	331.58	9.88	-26.45
CCCN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072496	1	38	-1.0	-49.36	327.26	8.94	-40.42
O=C([O-])C([NH2+]CC=CC1=CC=C2OCOC2=C1)C1=CC=C(F)C(F)=C1	REAL300018072497	0	40	0.0	-40.74	343.88	8.99	-31.75
O=C([O-])C([NH2+]CC1=CC=C(CC2CCC2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072498	0	46	0.0	-31.98	377.27	12.52	-19.46
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C(C)=C1	REAL300018072499	0	46	0.0	-37.86	367.01	10.08	-27.78
CCC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=NN1CC	REAL300018072500	0	42	0.0	-30.81	345.79	8.94	-21.87
CCC1=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=NN1CC	REAL300018072500	1	41	-1.0	-43.44	352.82	8.04	-35.40
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C(C(F)(F)F)=CO1	REAL300018072501	0	36	0.0	-27.13	327.46	8.84	-18.29
CC1=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C(C(F)(F)F)=CO1	REAL300018072501	1	35	-1.0	-46.15	325.04	7.70	-38.45
CC(F)(F)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072502	0	39	0.0	-32.59	339.37	10.53	-22.06
O=C([O-])C([NH2+]CC1=CC=C(C2=CSC=C2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072503	0	39	0.0	-38.33	349.72	9.81	-28.52
O=C([O-])C(NCC1=CC=C(C2=CSC=C2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072503	1	38	-1.0	-44.62	350.53	8.76	-35.86
COC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C(C)=C1	REAL300018072504	0	49	0.0	-34.90	389.76	10.93	-23.97
O=C([O-])C([NH2+]C1CC2CCCCCC2C1)C1=CC=C(F)C(F)=C1	REAL300018072505	0	46	0.0	-31.80	343.40	10.69	-21.11
CC1CCC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)CC2=CC=CC=C21	REAL300018072506	0	46	0.0	-36.11	348.41	11.27	-24.84
O=C([O-])C([NH2+]CC1=CC=C(C2=CSC=C2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072507	0	40	0.0	-33.86	351.74	11.43	-22.43
CCOC1=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CC=C1O	REAL300018072508	0	50	0.0	-39.81	402.81	9.14	-30.67
O=C([O-])C([NH2+]CC1=CC=CC2=CC(Cl)=CC=C21)C1=CC=C(F)C(F)=C1	REAL300018072509	0	39	0.0	-32.15	343.84	11.64	-20.51
COC1=CC=CC(OC2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)C=C2)=C1	REAL300018072510	0	48	0.0	-38.69	404.99	11.18	-27.51
COC1=CC=CC=C1OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072511	0	48	0.0	-37.22	407.41	11.84	-25.38
O=C([O-])C([NH2+]CC1=CC=CC(SC(F)(F)F)=C1)C1=CC=C(F)C(F)=C1	REAL300018072512	0	37	0.0	-34.26	344.49	10.52	-23.74
O=C([O-])C([NH2+]CC1=CC=C2CCOCC2=C1)C1=CC=C(F)C(F)=C1	REAL300018072513	0	41	0.0	-34.00	340.50	9.12	-24.88
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)SC2=CC(F)=CC=C12	REAL300018072514	0	39	0.0	-36.72	348.64	11.19	-25.53
O=C([O-])C([NH2+]CC1=CC(C2=CC=NC=C2)=NN1)C1=CC=C(F)C(F)=C1	REAL300018072515	0	39	0.0	-39.18	342.71	7.23	-31.95
O=C([O-])C(NCC1=CC(C2=CC=NC=C2)=NN1)C1=CC=C(F)C(F)=C1	REAL300018072515	1	38	-1.0	-45.63	343.79	6.17	-39.46
O=C([O-])C([NH2+]CC=CC1=CC=NC=C1)C1=CC=C(F)C(F)=C1	REAL300018072516	0	36	0.0	-37.24	312.22	8.53	-28.71
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)N=C1	REAL300018072517	0	38	0.0	-28.94	326.01	8.64	-20.30
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)N=C1	REAL300018072517	1	37	-1.0	-47.40	324.55	7.53	-39.87
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1OCCO	REAL300018072518	0	45	0.0	-38.68	378.14	6.04	-32.64
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1OCCO	REAL300018072518	1	44	-1.0	-51.32	381.11	5.05	-46.27
O=C([O-])C([NH2+]CC1=CC2=CN=CC=C2C=C1)C1=CC=C(F)C(F)=C1	REAL300018072519	0	38	0.0	-37.37	327.79	9.51	-27.86
CC1=CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)=C2O1	REAL300018072520	0	39	0.0	-36.69	336.02	10.18	-26.51
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)F)C=C1F)C1=CC=C(F)C(F)=C1	REAL300018072521	0	36	0.0	-38.97	331.09	10.06	-28.91
O=C([O-])C(NCC1=CC=C(C(F)(F)F)C=C1F)C1=CC=C(F)C(F)=C1	REAL300018072521	1	35	-1.0	-47.97	333.23	9.09	-38.88
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1F	REAL300018072522	0	43	0.0	-34.93	361.68	9.93	-25.00
CC(C)OC1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1F	REAL300018072522	1	42	-1.0	-43.73	363.33	8.95	-34.78
CC1=NN(C2CCCC2)C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072523	0	46	0.0	-32.22	372.27	10.03	-22.19
CC1=NN(C2CCCC2)C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1	REAL300018072523	1	45	-1.0	-46.27	377.27	9.08	-37.19
O=C([O-])C([NH2+]CC1=CC=NN1CC(F)F)C1=CC=C(F)C(F)=C1	REAL300018072524	0	36	0.0	-36.19	316.83	7.79	-28.40
O=C([O-])C(NCC1=CC=NN1CC(F)F)C1=CC=C(F)C(F)=C1	REAL300018072524	1	35	-1.0	-41.36	323.08	6.70	-34.66
O=C([O-])C([NH2+]CC1=CC2=C[NH+]=CC=C2N1)C1=CC=C(F)C(F)=C1	REAL300018072525	0	37	1.0	-70.74	316.21	7.66	-63.08
O=C([O-])C([NH2+]CC1=CN(C2=CC=CC(F)=C2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072526	0	40	0.0	-37.17	351.41	10.28	-26.89
O=C([O-])C(NCC1=CN(C2=CC=CC(F)=C2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072526	1	39	-1.0	-47.52	354.37	9.30	-38.22
O=C([O-])C(NCC1=NN(C2CCC2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072527	0	39	-1.0	-54.18	335.24	7.61	-46.57
O=C([O-])C([NH2+]CC1=NN(C2CCC2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072527	1	40	0.0	-30.33	334.22	8.63	-21.70
O=C([O-])C(NCC1=NN(CC(F)F)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072528	0	35	-1.0	-51.74	325.22	6.90	-44.84
O=C([O-])C([NH2+]CC1=NN(CC(F)F)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072528	1	36	0.0	-32.85	323.04	7.93	-24.92
O=C([O-])C(NCC1=NN(C2CC2(F)F)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072529	0	36	-1.0	-54.73	332.58	7.39	-47.34
O=C([O-])C([NH2+]CC1=NN(C2CC2(F)F)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072529	1	37	0.0	-33.41	332.71	8.48	-24.93
O=C([O-])C([NH2+]C1CC2CCCC(C2)C1)C1=CC=C(F)C(F)=C1	REAL300018072530	0	43	0.0	-33.07	320.95	9.83	-23.24
O=C([O-])C(NCC1=NN(C2CCCC2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072531	0	42	-1.0	-49.40	352.41	8.30	-41.10
O=C([O-])C([NH2+]CC1=NN(C2CCCC2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072531	1	43	0.0	-29.75	353.88	9.41	-20.34
O=C([O-])C([NH2+]CC1=C2OC=CC2=C(F)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072532	0	36	0.0	-31.77	319.93	9.40	-22.37
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC(Cl)=C1)C1=CC=C(F)C(F)=C1	REAL300018072533	0	36	0.0	-34.69	330.86	9.86	-24.83
COC1=CC=CC(CN2CCC([NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)CC2)=C1	REAL300018072534	0	52	0.0	-33.39	408.07	8.70	-24.69
O=C([O-])C([NH2+]CC=CC1=CC=CC=C1)C1=CC=C(F)C(F)=C1	REAL300018072535	0	37	0.0	-33.71	317.20	10.29	-23.42
COC1=CC=C2SC(CNC(C(=O)[O-])C3=CC=C(F)C(F)=C3)=NC2=C1	REAL300018072536	0	38	-1.0	-44.27	347.84	6.67	-37.60
O=C([O-])C([NH2+]CC1=CN=C2C=C(Br)C=CN12)C1=CC=C(F)C(F)=C1	REAL300018072537	0	36	0.0	-34.28	334.32	10.05	-24.23
O=C([O-])C(NCC1=CN=C2C=C(Br)C=CN12)C1=CC=C(F)C(F)=C1	REAL300018072537	1	35	-1.0	-46.98	337.34	9.07	-37.91
CN1N=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1C1=CC=CO1	REAL300018072538	0	39	-1.0	-53.60	350.51	7.40	-46.20
O=C([O-])C([NH2+]CC1=CC=C(C2CCCCC2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072539	0	49	0.0	-32.48	389.97	12.87	-19.61
CC1=NN(C2CCC2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072540	0	43	0.0	-32.71	353.98	9.37	-23.34
CC1=NN(C2CCC2)C=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072540	1	42	-1.0	-44.56	354.81	8.31	-36.25
COC1=CC=CC=C1C=CC[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072541	0	41	0.0	-33.73	346.18	9.68	-24.05
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC=N2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072542	0	41	0.0	-37.98	355.98	9.37	-28.61
O=C([O-])C(NCC1=CC=C(C2=CC=CC=N2)N=C1)C1=CC=C(F)C(F)=C1	REAL300018072542	1	40	-1.0	-44.85	356.78	8.32	-36.53
CN1N=C(C2=CC=CO2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072543	0	40	0.0	-40.49	350.09	8.28	-32.21
CN1N=C(C2=CC=CO2)C=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072543	1	39	-1.0	-46.31	350.90	7.24	-39.07
CC(C)(C)N1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C1	REAL300018072544	0	47	0.0	-29.63	350.92	7.54	-22.09
CC(C)(C)[N@@H+]1CCCC(NC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C1	REAL300018072544	1	47	0.0	-46.70	347.54	8.50	-38.20
CC(C)(C)[N@H+]1CCCC(NC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C1	REAL300018072544	1	47	0.0	-44.45	342.96	9.01	-35.44
O=C([O-])C([NH2+]CC1=CC=C(CC2=CC=CC=C2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072545	0	46	0.0	-34.38	390.88	13.52	-20.86
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=CC=N1)C1=CC=C(F)C(F)=C1	REAL300018072546	0	42	0.0	-30.45	356.38	10.62	-19.83
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=CC=N1)C1=CC=C(F)C(F)=C1	REAL300018072546	1	41	-1.0	-46.36	357.34	9.54	-36.82
CC1=CC=C(C2CCC([NH2+]C(C(=O)[O-])C3=CC=C(F)C(F)=C3)CC2)C=C1	REAL300018072547	0	49	0.0	-35.32	385.53	12.56	-22.76
O=C([O-])C([NH2+]CC1=CC=C(CF)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072548	0	36	0.0	-35.08	316.09	9.88	-25.20
O=C([O-])C([NH2+]CC1=CC=C(OC(F)(F)F)C(Cl)=C1)C1=CC=C(F)C(F)=C1	REAL300018072549	0	37	0.0	-35.95	350.11	9.41	-26.54
O=C([O-])C(NCC1=CC=C(OC(F)(F)F)C(Cl)=C1)C1=CC=C(F)C(F)=C1	REAL300018072549	1	36	-1.0	-41.82	351.16	8.37	-33.45
O=C([O-])C([NH2+]CC1=CC=C2SC=CC2=C1)C1=CC=C(F)C(F)=C1	REAL300018072550	0	36	0.0	-35.24	325.01	10.43	-24.81
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072551	0	42	0.0	-36.79	355.58	10.67	-26.12
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072552	0	39	0.0	-33.81	321.26	8.03	-25.78
O=C([O-])C([NH2+]C1CC2CC=CCC2C1)C1=CC=C(F)C(F)=C1	REAL300018072553	0	41	0.0	-32.63	323.40	10.17	-22.46
CC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1C(F)(F)F	REAL300018072554	0	39	0.0	-34.42	332.24	10.65	-23.77
C=CCN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=N1	REAL300018072555	0	37	0.0	-37.69	323.32	8.22	-29.47
C=CCN1C=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=N1	REAL300018072555	1	36	-1.0	-49.29	326.28	7.24	-42.05
O=C([O-])C([NH2+]CC1=CC2=NNC=C2C=C1)C1=CC=C(F)C(F)=C1	REAL300018072556	0	36	0.0	-36.23	314.34	7.77	-28.46
CCC(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=C1	REAL300018072557	0	45	0.0	-31.80	364.83	11.60	-20.20
O=C([O-])C([NH2+]C1CCC2(C1)CCOCC2)C1=CC=C(F)C(F)=C1	REAL300018072558	0	44	0.0	-34.32	336.26	8.20	-26.12
CN1C(CC2=CC=CC=C2)=CN=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072559	0	45	-1.0	-43.29	389.27	10.56	-32.73
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCCC2)C1=CC=C(F)C(F)=C1	REAL300018072560	0	43	0.0	-30.10	339.48	11.31	-18.79
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072561	0	40	0.0	-35.43	346.65	10.92	-24.51
O=C([O-])C([NH2+]CC1=CC=C(N2C=CN=N2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072562	0	39	0.0	-46.02	340.48	8.98	-37.04
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)C=CC2=CC=CC=C12	REAL300018072563	0	42	0.0	-33.24	345.06	11.80	-21.44
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072564	0	51	0.0	-34.41	409.98	10.62	-23.79
CC(C)C1=NN(C(C)(C)C)C=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072564	1	50	-1.0	-48.68	414.36	9.65	-39.03
COC1=C2C=CNC2=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072565	0	41	0.0	-29.67	347.10	8.42	-21.25
COC1=C2C=CNC2=CC=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072565	1	40	-1.0	-50.78	345.05	8.12	-42.66
O=C([O-])C([NH2+]CC1=CC=C(N2CCC(O)C2)C=C1)C1=CC=C(F)C(F)=C1	REAL300018072566	0	46	0.0	-35.10	373.77	6.01	-29.09
CCCN1N=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1C	REAL300018072567	0	42	0.0	-32.02	348.77	8.88	-23.14
CCCN1N=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=C1C	REAL300018072567	1	41	-1.0	-44.85	353.85	7.86	-36.99
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CN=C1N1C=CC=N1	REAL300018072568	0	42	0.0	-39.46	360.24	10.40	-29.06
CC1=CC(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)=CN=C1N1C=CC=N1	REAL300018072568	1	41	-1.0	-43.77	359.72	9.31	-34.46
O=C([O-])C([NH2+]C1CCC1CC1=CC=CC=C1)C1=CC=C(F)C(F)=C1	REAL300018072569	0	43	0.0	-34.58	351.60	11.94	-22.64
CCCN1N=C(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072570	0	42	0.0	-33.48	347.93	8.89	-24.59
CCCN1N=C(C)C=C1CNC(C(=O)[O-])C1=CC=C(F)C(F)=C1	REAL300018072570	1	41	-1.0	-46.34	350.33	7.87	-38.47
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(F)C(F)=C2)O1	REAL300018072571	0	40	-1.0	-45.14	348.12	5.55	-39.59
O=C([O-])C1(C2=CC=CC=C2)CC[N@H+](CC2=CC(Cl)=CC3=C2OCC3)C1	REAL300018072572	0	45	0.0	-39.42	366.46	11.67	-27.75
O=C([O-])C1(C2=CC=CC=C2)CC[N@@H+](CC2=CC(Cl)=CC3=C2OCC3)C1	REAL300018072572	1	45	0.0	-40.77	359.18	11.70	-29.07
CC(CC1=CC=CC=C1)C[N@@H+]1CCC(C(=O)[O-])(C2=CC=CC=C2)C1	REAL300018072573	0	49	0.0	-50.10	367.93	13.31	-36.79
CC(CC1=CC=CC=C1)C[N@H+]1CCC(C(=O)[O-])(C2=CC=CC=C2)C1	REAL300018072573	1	49	0.0	-43.50	369.49	13.33	-30.17
CN1C=C(C[N@@H+]2CCC(C(=O)[O-])(C3=CC=CC=C3)C2)C(C2CCCCC2)=N1	REAL300018072574	0	56	0.0	-48.68	419.32	12.90	-35.78
CN1C=C(C[N@H+]2CCC(C(=O)[O-])(C3=CC=CC=C3)C2)C(C2CCCCC2)=N1	REAL300018072574	1	56	0.0	-48.18	421.72	12.88	-35.30
O=C([O-])C1(C2=CC=CC=C2)CC[N@H+](CC2=CN(CC3=CC=CN=C3)N=N2)C1	REAL300018072575	0	48	0.0	-53.29	386.77	9.91	-43.38
O=C([O-])C1(C2=CC=CC=C2)CC[N@@H+](CC2=CN(CC3=CC=CN=C3)N=N2)C1	REAL300018072575	1	48	0.0	-64.82	386.92	9.90	-54.92
O=C([O-])C1(C2=CC=CC=C2)CCN(CC2=CN(CC3=CC=CN=C3)N=N2)C1	REAL300018072575	1	47	-1.0	-67.79	383.87	7.34	-60.45
CCC1CCCC(C[N@@H+]2CCC(C(=O)[O-])(C3=CC=CC=C3)C2)C1	REAL300018072576	0	52	0.0	-50.30	365.79	12.68	-37.62
CCC1CCCC(C[N@H+]2CCC(C(=O)[O-])(C3=CC=CC=C3)C2)C1	REAL300018072576	1	52	0.0	-48.38	364.35	12.62	-35.76
CC1CCCCC1C[N@@H+]1CCC(C(=O)[O-])(C2=CC=CC=C2)C1	REAL300018072577	0	49	0.0	-41.74	350.95	12.08	-29.66
CC1CCCCC1C[N@H+]1CCC(C(=O)[O-])(C2=CC=CC=C2)C1	REAL300018072577	1	49	0.0	-42.02	347.63	11.87	-30.15
CC(C)C1=CN=C(C[N@@H+]2CCC(C(=O)[O-])(C3=CC=CC=C3)C2)S1	REAL300018072578	0	45	0.0	-40.16	361.51	10.60	-29.56
CC(C)C1=CN=C(C[N@H+]2CCC(C(=O)[O-])(C3=CC=CC=C3)C2)S1	REAL300018072578	1	45	0.0	-48.78	360.82	10.58	-38.20
O=C([O-])C1(C2=CC=CC=C2)CC[N@H+](CC2=CC=C(OCC(F)(F)F)C(F)=C2)C1	REAL300018072579	0	47	0.0	-61.51	388.90	11.99	-49.52
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CCC1=CC(OC)=CC=C1C[N@H+]1CCC(C(=O)[O-])(C2=CC=CC=C2)C1	REAL300018072752	1	50	0.0	-40.97	377.07	11.89	-29.08
CSC1(C[N@@H+]2CCC(C(=O)[O-])(C3=CC=CC=C3)C2)CCC1	REAL300018072753	0	44	0.0	-51.10	329.34	11.14	-39.96
CSC1(C[N@H+]2CCC(C(=O)[O-])(C3=CC=CC=C3)C2)CCC1	REAL300018072753	1	44	0.0	-43.64	328.89	11.12	-32.52
CN1C=C(C2=CC=C(C[N@@H+]3CCC(C(=O)[O-])(C4=CC=CC=C4)C3)S2)C=N1	REAL300018072754	0	47	0.0	-55.11	386.29	12.00	-43.11
CN1C=C(C2=CC=C(C[N@H+]3CCC(C(=O)[O-])(C4=CC=CC=C4)C3)S2)C=N1	REAL300018072754	1	47	0.0	-45.84	387.28	11.98	-33.86
CC1=NN(C2=CC=CC=N2)C(C)=C1C[N@@H+]1CCC(C(=O)[O-])(C2=CC=CC=C2)C1	REAL300018072755	0	52	0.0	-50.69	401.22	13.08	-37.61
CC1=NN(C2=CC=CC=N2)C(C)=C1C[N@H+]1CCC(C(=O)[O-])(C2=CC=CC=C2)C1	REAL300018072755	1	52	0.0	-51.30	402.10	12.95	-38.35
CC1=CC=C(C[N@@H+]2CCC(C(=O)[O-])(C3=CC=CC=C3)C2)C(C2=CC=NN2C)=C1	REAL300018072756	0	53	0.0	-39.22	408.86	12.86	-26.36
CC1=CC=C(C[N@H+]2CCC(C(=O)[O-])(C3=CC=CC=C3)C2)C(C2=CC=NN2C)=C1	REAL300018072756	1	53	0.0	-56.51	407.06	12.84	-43.67
CC(C[N@@H+]1CCC(C(=O)[O-])(C2=CC=CC=C2)C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018072757	0	49	0.0	-50.62	388.18	13.47	-37.15
CC(C[N@H+]1CCC(C(=O)[O-])(C2=CC=CC=C2)C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018072757	1	49	0.0	-45.29	388.96	13.51	-31.78
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COC1=CC=CC(C[N@H+]2CCC(C(=O)[O-])(C3=CC=CC=C3)C2)=C1OC	REAL300018072759	1	48	0.0	-53.96	372.46	10.59	-43.37
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CN1C=NC2=CC(C[N@@H+]3CCC(C(=O)[O-])(C4=CC=CC=C4)C3)=CC=C21	REAL300018072762	0	46	0.0	-52.32	361.19	12.63	-39.69
CN1C=NC2=CC(C[N@H+]3CCC(C(=O)[O-])(C4=CC=CC=C4)C3)=CC=C21	REAL300018072762	1	46	0.0	-59.00	361.58	12.66	-46.34
CN(C)C1=NC=C(C[N@@H+]2CCC(C(=O)[O-])(C3=CC=CC=C3)C2)C=N1	REAL300018072763	0	46	0.0	-49.77	358.53	11.61	-38.16
CN(C)C1=NC=C(C[N@H+]2CCC(C(=O)[O-])(C3=CC=CC=C3)C2)C=N1	REAL300018072763	1	46	0.0	-50.42	360.13	11.68	-38.74
CC1=CC=C(O)C(C[N@@H+]2CCC(C(=O)[O-])(C3=CC=CC=C3)C2)=N1	REAL300018072764	0	43	0.0	-43.58	333.87	7.36	-36.22
CC1=CC=C(O)C(C[N@H+]2CCC(C(=O)[O-])(C3=CC=CC=C3)C2)=N1	REAL300018072764	1	43	0.0	-51.32	339.63	7.38	-43.94
CN1N=NC2=CC(C[N@@H+]3CCC(C(=O)[O-])(C4=CC=CC=C4)C3)=CC=C21	REAL300018072765	0	45	0.0	-61.88	356.70	9.74	-52.14
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COC1=CC=C(C([NH2+]CC2=CC=C(F)C(C)=C2)C(=O)[O-])C=C1Br	REAL300018073866	0	40	0.0	-34.64	352.02	9.60	-25.04
COC1=CC=C(C([NH2+]CC2=C3NC=CC3=CC=C2)C(=O)[O-])C=C1Br	REAL300018073867	0	41	0.0	-33.03	356.67	8.91	-24.12
COC1=CC=C(C([NH2+]C2CC(C)CC(C)C2)C(=O)[O-])C=C1Br	REAL300018073868	0	46	0.0	-33.61	365.08	9.47	-24.14
COC1=CC=C(C([NH2+]CC2=CC(C)=CC(C)=C2)C(=O)[O-])C=C1Br	REAL300018073869	0	43	0.0	-31.92	368.13	10.23	-21.69
COC1=CC=C(C(NCC2=NC=CS2)C(=O)[O-])C=C1Br	REAL300018073870	0	32	-1.0	-52.90	310.91	5.04	-47.86
COC1=CC=C(C([NH2+]C2CCC(C(C)C)CC2)C(=O)[O-])C=C1Br	REAL300018073871	0	49	0.0	-28.64	372.90	10.20	-18.44
COC1=CC=C(C([NH2+]CC2=CN=CN=C2)C(=O)[O-])C=C1Br	REAL300018073872	0	35	0.0	-35.65	313.00	6.85	-28.80
COC1=CC=C(C(NCC2=CN=CN=C2)C(=O)[O-])C=C1Br	REAL300018073872	1	34	-1.0	-44.37	314.58	5.79	-38.58
COC1=CC=C(C([NH2+]C2CCCC2C)C(=O)[O-])C=C1Br	REAL300018073873	0	40	0.0	-32.38	325.65	8.26	-24.12
COC1=CC=C(C([NH2+]C2CCOCC2)C(=O)[O-])C=C1Br	REAL300018073874	0	38	0.0	-32.55	315.18	5.88	-26.67
COC1=CC=C(C([NH2+]C(C)CCCC(C)C)C(=O)[O-])C=C1Br	REAL300018073875	0	48	0.0	-32.12	382.79	10.05	-22.07
CCCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(Br)=C1	REAL300018073876	0	45	0.0	-31.35	350.40	9.19	-22.16
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)S1	REAL300018073877	0	39	-1.0	-48.46	359.72	8.59	-39.87
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)S1	REAL300018073877	1	40	0.0	-29.27	357.59	9.56	-19.71
COC1=CC=C(C([NH2+]CC2=CCCOC2)C(=O)[O-])C=C1Br	REAL300018073878	0	39	0.0	-32.63	330.35	6.67	-25.96
COC1=CC=C(C([NH2+]CC2=CC=C3OCCC3=C2)C(=O)[O-])C=C1Br	REAL300018073879	0	42	0.0	-35.59	361.19	8.75	-26.84
COC1=CC=C(C(NCC2=CN=CS2)C(=O)[O-])C=C1Br	REAL300018073880	0	32	-1.0	-43.76	309.54	5.07	-38.69
COC1=CC=C(C([NH2+]CC2=C3C=CNC3=CC=C2)C(=O)[O-])C=C1Br	REAL300018073881	0	41	0.0	-31.73	355.16	8.89	-22.84
COC1=CC=C(C([NH2+]CC2=CN=CN2C)C(=O)[O-])C=C1Br	REAL300018073882	0	37	0.0	-31.95	323.52	7.98	-23.97
COC1=CC=C(C(NCC2=CN=CN2C)C(=O)[O-])C=C1Br	REAL300018073882	1	36	-1.0	-53.01	326.29	7.04	-45.97
COC1=CC=C(C([NH2+]CC2=CC=C3C=CNC3=C2)C(=O)[O-])C=C1Br	REAL300018073883	0	41	0.0	-34.60	354.74	8.87	-25.73
COC1=CC=C(C([NH2+]CC2=CC(C)=NN2C)C(=O)[O-])C=C1Br	REAL300018073884	0	40	0.0	-35.17	346.55	7.02	-28.15
COC1=CC=C(C(NCC2=CC(C)=NN2C)C(=O)[O-])C=C1Br	REAL300018073884	1	39	-1.0	-49.94	348.94	5.99	-43.95
COC1=CC=C(C([NH2+]C(C)CC2=CC=CS2)C(=O)[O-])C=C1Br	REAL300018073885	0	40	0.0	-31.97	349.02	9.31	-22.66
COC1=CC=C(C(NCC2=CSC=N2)C(=O)[O-])C=C1Br	REAL300018073886	0	32	-1.0	-48.90	310.74	4.91	-43.99
COC1=CC=C(C([NH2+]CC2=CN(C(C)(C)C)N=C2)C(=O)[O-])C=C1Br	REAL300018073887	0	46	0.0	-36.54	388.07	8.72	-27.82
COC1=CC=C(C(NCC2=CN(C(C)(C)C)N=C2)C(=O)[O-])C=C1Br	REAL300018073887	1	45	-1.0	-47.94	387.69	7.60	-40.34
COC1=CC=C(C([NH2+]CC2=CC=NN2C)C(=O)[O-])C=C1Br	REAL300018073888	0	37	0.0	-32.86	323.77	6.41	-26.45
COC1=CC=C(C(NCC2=CC=NN2C)C(=O)[O-])C=C1Br	REAL300018073888	1	36	-1.0	-45.30	325.42	5.39	-39.91
COC1=CC=C(C([NH2+]CC2=CC=CN=C2OC)C(=O)[O-])C=C1Br	REAL300018073889	0	40	0.0	-30.16	351.03	5.68	-24.48
COC1=CC=C(C(NCC2=CC=CN=C2OC)C(=O)[O-])C=C1Br	REAL300018073889	1	39	-1.0	-47.08	350.96	4.53	-42.55
COC1=CC=C(C(NCC2=CN=C(C)S2)C(=O)[O-])C=C1Br	REAL300018073890	0	35	-1.0	-44.67	331.63	5.74	-38.93
COC1=CC=C(C([NH2+]C(C)CN2C=NC=N2)C(=O)[O-])C=C1Br	REAL300018073891	0	39	0.0	-44.98	338.49	9.03	-35.95
COC1=CC=C(C([NH2+]CC2=CN=C(C)N=C2)C(=O)[O-])C=C1Br	REAL300018073892	0	38	0.0	-35.66	334.84	6.82	-28.84
COC1=CC=C(C(NCC2=CN=C(C)N=C2)C(=O)[O-])C=C1Br	REAL300018073892	1	37	-1.0	-47.59	336.50	5.85	-41.74
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)S1	REAL300018073893	0	38	-1.0	-44.20	352.97	6.53	-37.67
COC1=CC=C(C([NH2+]CC2=CN=C3C=CC=CN23)C(=O)[O-])C=C1Br	REAL300018073894	0	40	0.0	-34.51	352.15	9.34	-25.17
COC1=CC=C(C(NCC2=CSC(C(C)C)=N2)C(=O)[O-])C=C1Br	REAL300018073895	0	41	-1.0	-54.94	372.80	6.92	-48.02
COC1=CC=C(C(NCC2=CSC(C3CC3)=N2)C(=O)[O-])C=C1Br	REAL300018073896	0	39	-1.0	-49.58	362.58	7.13	-42.45
CCC1=NC(CNC(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)=CS1	REAL300018073897	0	38	-1.0	-53.88	354.41	6.32	-47.56
COC1=CC=C(C([NH2+]C2CCC(F)(F)CC2)C(=O)[O-])C=C1Br	REAL300018073898	0	40	0.0	-34.00	335.05	8.37	-25.63
COC1=CC=C(C(NC2CC[NH+](CC3CC3)CC2)C(=O)[O-])C=C1Br	REAL300018073899	0	49	0.0	-55.47	389.26	9.29	-46.18
COC1=CC=C(C([NH2+]C2CC[NH+](CC3CC3)CC2)C(=O)[O-])C=C1Br	REAL300018073899	1	50	1.0	-76.80	391.61	10.30	-66.50
COC1=CC=C(C(NC2CC[NH+](CC(C)C)CC2)C(=O)[O-])C=C1Br	REAL300018073900	0	51	0.0	-52.55	397.64	9.18	-43.37
COC1=CC=C(C([NH2+]C2CC[NH+](CC(C)C)CC2)C(=O)[O-])C=C1Br	REAL300018073900	1	52	1.0	-75.94	399.68	10.20	-65.74
COC1=CC=C(C([NH2+]CC2=C(C)SC(C)=C2)C(=O)[O-])C=C1Br	REAL300018073901	0	40	0.0	-30.82	352.47	9.36	-21.46
COC1=CC=C(C([NH2+]C(C)C2CCCC2)C(=O)[O-])C=C1Br	REAL300018073902	0	43	0.0	-30.29	338.79	8.85	-21.44
COC1=CC=C(C(NC2CC[NH+](C(C)(C)C)CC2)C(=O)[O-])C=C1Br	REAL300018073903	0	51	0.0	-52.43	391.41	8.57	-43.86
COC1=CC=C(C([NH2+]C2CC[NH+](C(C)(C)C)CC2)C(=O)[O-])C=C1Br	REAL300018073903	1	52	1.0	-74.83	388.59	9.47	-65.36
C=CCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(Br)=C1	REAL300018073904	0	43	0.0	-32.08	342.07	8.98	-23.10
CCN1C=CN=C1CNC(C(=O)[O-])C1=CC=C(OC)C(Br)=C1	REAL300018073905	0	39	-1.0	-57.55	343.12	7.26	-50.29
CCOCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(Br)=C1	REAL300018073906	0	40	0.0	-27.65	334.70	6.53	-21.12
C=CCC(C)C(C)[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(Br)=C1	REAL300018073907	0	43	0.0	-30.92	344.40	8.84	-22.08
COC1=CC=C(C(NCC2=NN(C)C=C2)C(=O)[O-])C=C1Br	REAL300018073908	0	36	-1.0	-52.51	327.66	5.54	-46.97
COC1=CC=C(C([NH2+]CC2=NN(C)C=C2)C(=O)[O-])C=C1Br	REAL300018073908	1	37	0.0	-36.49	328.18	6.61	-29.88
COC1=CC=C(C([NH2+]CC2=C3C=CC=CC3=NN2)C(=O)[O-])C=C1Br	REAL300018073909	0	40	0.0	-37.11	352.18	7.51	-29.60
COC1=CC=C(C(NCC2=CC(C)=NS2)C(=O)[O-])C=C1Br	REAL300018073910	0	35	-1.0	-43.30	331.35	6.23	-37.07
COC1=CC=C(C([NH2+]C(C)CC2=CSC=C2)C(=O)[O-])C=C1Br	REAL300018073911	0	40	0.0	-29.52	345.85	9.12	-20.40
COC1=CC=C(C(NCC2=NC(C)=CS2)C(=O)[O-])C=C1Br	REAL300018073912	0	35	-1.0	-45.85	331.51	5.52	-40.33
COC1=CC=C(C([NH2+]CC2=CC=CN=C2C)C(=O)[O-])C=C1Br	REAL300018073913	0	39	0.0	-32.66	335.20	7.70	-24.96
COC1=CC=C(C([NH2+]C(C)CSC(C)(C)C)C(=O)[O-])C=C1Br	REAL300018073914	0	46	0.0	-33.83	381.46	9.64	-24.19
COC1=CC=C(C([NH2+]CC2=CN=C(N(C)C)N2C)C(=O)[O-])C=C1Br	REAL300018073915	0	45	0.0	-35.55	382.64	7.95	-27.60
COC1=CC=C(C(NCC2=CN=C(N(C)C)N2C)C(=O)[O-])C=C1Br	REAL300018073915	1	44	-1.0	-48.78	377.84	7.22	-41.56
COC1=CC=C(C([NH2+]C(C)COC(C)C)C(=O)[O-])C=C1Br	REAL300018073916	0	43	0.0	-27.87	356.26	7.34	-20.53
COCC(CC(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(Br)=C1	REAL300018073917	0	46	0.0	-27.39	370.26	7.56	-19.83
COC1=CC=C(C([NH2+]C2CCCOC2)C(=O)[O-])C=C1Br	REAL300018073918	0	38	0.0	-37.08	315.13	5.90	-31.18
COC1=CC=C(C([NH2+]CC2CCCC(C)(C)C2)C(=O)[O-])C=C1Br	REAL300018073919	0	49	0.0	-34.26	380.31	10.11	-24.15
COC1=CC=C(C([NH2+]CC2=CC=C3CCCC3=C2)C(=O)[O-])C=C1Br	REAL300018073920	0	44	0.0	-31.99	370.86	10.81	-21.18
COC1=CC=C(C([NH2+]C(C)CC2=CC=CC=C2C)C(=O)[O-])C=C1Br	REAL300018073921	0	46	0.0	-30.73	370.81	10.55	-20.18
COC1=CC=C(C([NH2+]C(C)CC2=CC=CC(C)=C2)C(=O)[O-])C=C1Br	REAL300018073922	0	46	0.0	-29.10	376.52	10.80	-18.30
COC1=C(CNC(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)SC=C1	REAL300018073923	0	37	-1.0	-50.93	344.92	6.23	-44.70
COC1=CC=C(C([NH2+]CCC2CCOCC2)C(=O)[O-])C=C1Br	REAL300018073924	0	44	0.0	-35.77	358.73	7.46	-28.31
COC1=CC=C(C([NH2+]CC2CCSCC2)C(=O)[O-])C=C1Br	REAL300018073925	0	41	0.0	-33.89	344.59	8.92	-24.97
COC1=CC=C(C([NH2+]CC2CCCCCC2)C(=O)[O-])C=C1Br	REAL300018073926	0	46	0.0	-30.93	355.76	9.59	-21.34
COC1=CC=C(C([NH2+]CC2=CC=NC=C2Cl)C(=O)[O-])C=C1Br	REAL300018073927	0	36	0.0	-34.10	328.91	7.50	-26.60
COC1=CC=C(C(NCC2=CC=NC=C2Cl)C(=O)[O-])C=C1Br	REAL300018073927	1	35	-1.0	-46.40	333.47	6.61	-39.79
COC1=CC=C(C(NCC2=NN(C)C(C)=C2)C(=O)[O-])C=C1Br	REAL300018073928	0	39	-1.0	-54.13	346.21	5.96	-48.17
COC1=CC=C(C([NH2+]CC2=NN(C)C(C)=C2)C(=O)[O-])C=C1Br	REAL300018073928	1	40	0.0	-30.77	347.68	7.07	-23.70
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)C=N1	REAL300018073929	0	41	0.0	-36.33	358.25	7.49	-28.84
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)C=N1	REAL300018073929	1	40	-1.0	-47.57	357.98	6.47	-41.10
COC1=CC=C(C(NCC2=NOC(C)=C2)C(=O)[O-])C=C1Br	REAL300018073930	0	35	-1.0	-48.89	323.05	6.04	-42.85
CCN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(Br)=C1	REAL300018073931	0	40	0.0	-36.09	347.29	8.96	-27.13
CCN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(OC)C(Br)=C1	REAL300018073931	1	39	-1.0	-53.77	343.17	7.99	-45.78
COC1=CC=C(C([NH2+]CC2=CN=C(C)N2C)C(=O)[O-])C=C1Br	REAL300018073932	0	40	0.0	-32.68	346.24	7.89	-24.79
COC1=CC=C(C(NCC2=CN=C(C)N2C)C(=O)[O-])C=C1Br	REAL300018073932	1	39	-1.0	-49.56	346.36	6.80	-42.76
COC1=CC=C(C([NH2+]CC2=CN=C3CCCN23)C(=O)[O-])C=C1Br	REAL300018073933	0	41	0.0	-34.53	351.31	8.47	-26.06
COC1=CC=C(C(NCC2=CN=C3CCCN23)C(=O)[O-])C=C1Br	REAL300018073933	1	40	-1.0	-51.95	352.34	7.44	-44.51
COC1=CC=C(C([NH2+]CC2=CC=C(F)C=N2)C(=O)[O-])C=C1Br	REAL300018073934	0	36	0.0	-29.23	325.38	7.11	-22.12
COC1=CC=C(C(NCC2=CC=C(F)C=N2)C(=O)[O-])C=C1Br	REAL300018073934	1	35	-1.0	-48.47	325.24	6.04	-42.43
COC1=CC=C(C(NCC2=C(C)N=CS2)C(=O)[O-])C=C1Br	REAL300018073935	0	35	-1.0	-44.37	329.24	5.53	-38.84
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)=C1	REAL300018073936	0	41	0.0	-34.30	359.91	8.24	-26.06
COC1=CC=C(C([NH2+]C(C)CC2=CN=CC=N2)C(=O)[O-])C=C1Br	REAL300018073937	0	41	0.0	-38.52	350.99	6.49	-32.03
COC1=CC=C(C(NCC2=CC(C)=NO2)C(=O)[O-])C=C1Br	REAL300018073938	0	35	-1.0	-45.69	323.05	6.09	-39.60
COC1=CC=C(C([NH2+]CC2=C(C)OC=C2)C(=O)[O-])C=C1Br	REAL300018073939	0	37	0.0	-33.58	325.16	7.69	-25.89
COC1=CC=C(C(NCC2=C(C)OC=C2)C(=O)[O-])C=C1Br	REAL300018073939	1	36	-1.0	-46.06	325.05	6.57	-39.49
COC1=CC=C(C([NH2+]CC2=CC=C(C)C=C2Cl)C(=O)[O-])C=C1Br	REAL300018073940	0	40	0.0	-32.14	355.89	9.91	-22.23
COC1=CC=C(C(NCC2=CC=C(C)C=C2Cl)C(=O)[O-])C=C1Br	REAL300018073940	1	39	-1.0	-50.09	360.93	8.95	-41.14
COC1=CC=C(C([NH2+]CCC2=CC=CC(Cl)=C2)C(=O)[O-])C=C1Br	REAL300018073941	0	40	0.0	-37.93	361.61	10.13	-27.80
COC1=CC=C(C(NCC2=NOC=C2)C(=O)[O-])C=C1Br	REAL300018073942	0	32	-1.0	-49.11	301.11	5.22	-43.89
CCC1CC([NH2+]C(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)CCO1	REAL300018073943	0	44	0.0	-31.31	356.85	7.46	-23.85
COC1=CC=C(C([NH2+]C2CCOC(C(C)C)C2)C(=O)[O-])C=C1Br	REAL300018073944	0	47	0.0	-32.22	374.32	8.02	-24.20
COC1=CC=C(C([NH2+]C(C)CC(C)CC(C)C)C(=O)[O-])C=C1Br	REAL300018073945	0	51	0.0	-31.83	394.86	10.19	-21.64
CCC1CCC1[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(Br)=C1	REAL300018073946	0	40	0.0	-33.71	333.27	8.47	-25.24
COC1=CC=C(C([NH2+]CC(C)C2=CC=C(C)C=C2)C(=O)[O-])C=C1Br	REAL300018073947	0	46	0.0	-34.09	381.42	10.83	-23.26
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)O1	REAL300018073948	0	40	-1.0	-48.68	361.25	5.79	-42.89
COC1=CC=C(C([NH2+]CC(C)C2CCCCC2)C(=O)[O-])C=C1Br	REAL300018073949	0	49	0.0	-33.17	381.16	10.33	-22.84
COC1=CC=C(C(NCC2=NC=C(C)O2)C(=O)[O-])C=C1Br	REAL300018073950	0	35	-1.0	-46.60	322.19	3.38	-43.22
COC1=CC=C(C(NCC2=NC(C)=CN2)C(=O)[O-])C=C1Br	REAL300018073951	0	36	-1.0	-45.21	326.13	5.17	-40.04
COC1=CC=C(C([NH2+]CC2=CC=C(C)C=C2OC)C(=O)[O-])C=C1Br	REAL300018073952	0	44	0.0	-32.93	374.87	8.92	-24.01
COC1=CC=C(C(NCC2=CC=C(C)C=C2OC)C(=O)[O-])C=C1Br	REAL300018073952	1	43	-1.0	-53.84	375.97	7.90	-45.94
COC1=CC=C(C(NCC2=C(C)N=C(C)O2)C(=O)[O-])C=C1Br	REAL300018073953	0	38	-1.0	-45.66	342.84	3.96	-41.70
CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)S1	REAL300018073954	0	43	0.0	-29.24	379.09	10.33	-18.91
COC1=CC=C(C([NH2+]CC2=CC=C(C)C=N2)C(=O)[O-])C=C1Br	REAL300018073955	0	39	0.0	-36.00	341.72	7.72	-28.28
COC1=CC=C(C(NCC2=CC=C(C)C=N2)C(=O)[O-])C=C1Br	REAL300018073955	1	38	-1.0	-50.55	341.20	6.66	-43.89
COC1=CC=C(C(NCC2=CC=NS2)C(=O)[O-])C=C1Br	REAL300018073956	0	32	-1.0	-45.90	310.94	5.72	-40.18
COC1=CC=C(C(NCC2=NC=CN2C(C)C)C(=O)[O-])C=C1Br	REAL300018073957	0	42	-1.0	-57.04	367.19	7.67	-49.37
COC1=CC=C(C([NH2+]CC2=CSC(C)=C2)C(=O)[O-])C=C1Br	REAL300018073958	0	37	0.0	-32.24	337.19	8.65	-23.59
COC1=CC=C(C([NH2+]CC2=C3OC=CC3=CC=C2)C(=O)[O-])C=C1Br	REAL300018073959	0	40	0.0	-30.02	352.64	9.23	-20.79
COC1=CC=C(C([NH2+]C2CSCC2C)C(=O)[O-])C=C1Br	REAL300018073960	0	38	0.0	-33.09	320.86	8.40	-24.69
CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(Br)=C1	REAL300018073961	0	43	0.0	-33.32	369.23	8.02	-25.30
CCC1=NN(C)C=C1CNC(C(=O)[O-])C1=CC=C(OC)C(Br)=C1	REAL300018073961	1	42	-1.0	-51.65	371.00	6.98	-44.67
COC1=CC=C(C(NCC2=NN3CCCCC3=C2)C(=O)[O-])C=C1Br	REAL300018073962	0	43	-1.0	-54.86	369.52	7.13	-47.73
CCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)=C1	REAL300018073963	0	43	0.0	-32.09	366.87	10.30	-21.79
COC1=NC=C(CNC(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)S1	REAL300018073964	0	36	-1.0	-43.93	342.44	3.39	-40.54
COC1=CC=C(C(NCC2=NC=CN=C2C)C(=O)[O-])C=C1Br	REAL300018073965	0	37	-1.0	-44.67	331.75	4.63	-40.04
COC1=CC=C(C([NH2+]CC2=NC=CN=C2C)C(=O)[O-])C=C1Br	REAL300018073965	1	38	0.0	-30.58	332.09	5.71	-24.87
COC1=CC=C(C([NH2+]C2CCC3(CC3)CC2)C(=O)[O-])C=C1Br	REAL300018073966	0	44	0.0	-31.92	354.83	9.57	-22.35
COC1=CC=C(C([NH2+]C2C[C@@H]3CC[C@@H](C3)C2)C(=O)[O-])C=C1Br	REAL300018073967	0	44	0.0	-27.66	326.46	9.66	-18.00
CCN1N=CN=C1CNC(C(=O)[O-])C1=CC=C(OC)C(Br)=C1	REAL300018073968	0	38	-1.0	-48.36	340.95	6.91	-41.45
COC1=CC=C(C([NH2+]CC2=CN=C(Cl)N2C)C(=O)[O-])C=C1Br	REAL300018073969	0	37	0.0	-36.66	340.33	7.74	-28.92
COC1=CC=C(C(NCC2=CN=C(Cl)N2C)C(=O)[O-])C=C1Br	REAL300018073969	1	36	-1.0	-41.05	341.12	6.69	-34.36
COC1=CC=C(C(NCC2=NC=C(C)N2C)C(=O)[O-])C=C1Br	REAL300018073970	0	39	-1.0	-47.68	346.44	6.75	-40.93
CCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)=N1	REAL300018073971	0	43	0.0	-29.05	373.02	6.46	-22.59
CCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)=N1	REAL300018073971	1	42	-1.0	-48.95	375.39	5.43	-43.52
COC1=CC=C(C([NH2+]CC2=CC=CC(Cl)=C2C)C(=O)[O-])C=C1Br	REAL300018073972	0	40	0.0	-32.60	349.16	9.79	-22.81
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(Br)=C1	REAL300018073973	0	49	0.0	-32.68	399.53	10.89	-21.79
C=CCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(Br)=C1	REAL300018073974	0	46	0.0	-32.22	378.03	10.11	-22.11
COC1=CC=C(C([NH2+]CC2=CC(C)=CC(Cl)=C2)C(=O)[O-])C=C1Br	REAL300018073975	0	40	0.0	-34.82	363.44	10.07	-24.75
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)C=C1	REAL300018073976	0	44	0.0	-34.62	380.37	8.64	-25.98
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(Br)=C1	REAL300018073977	0	49	0.0	-27.16	382.66	7.84	-19.32
COC1=CC=C(C([NH2+]C2CCCC(C(C)C)C2)C(=O)[O-])C=C1Br	REAL300018073978	0	49	0.0	-28.35	372.86	10.20	-18.15
COC1=CC=C(C(NCC2=C(C)N=NS2)C(=O)[O-])C=C1Br	REAL300018073979	0	34	-1.0	-42.86	324.10	4.94	-37.92
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)C1	REAL300018073980	0	46	0.0	-28.39	356.05	9.72	-18.67
COC1=CC=C(C([NH2+]CC2=CC=CC(F)=C2N)C(=O)[O-])C=C1Br	REAL300018073981	0	39	0.0	-31.94	336.35	7.08	-24.86
COC1=CC=C(C(NCC2=CC=CC(F)=C2N)C(=O)[O-])C=C1Br	REAL300018073981	1	38	-1.0	-43.45	338.58	5.96	-37.49
COC1=CC=C(C([NH2+]CC2=CC=CC3=C2CCC3)C(=O)[O-])C=C1Br	REAL300018073982	0	44	0.0	-30.54	368.31	10.71	-19.83
COC1=CC=C(C(NCC2=NC(Cl)=CS2)C(=O)[O-])C=C1Br	REAL300018073983	0	32	-1.0	-52.78	327.89	5.46	-47.32
COC1=NSC(CNC(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)=C1	REAL300018073984	0	36	-1.0	-44.05	342.26	3.70	-40.35
COC1=CC=C(C([NH2+]CC2=C(C)N(C)N=C2)C(=O)[O-])C=C1Br	REAL300018073985	0	40	0.0	-31.91	342.66	7.10	-24.81
COC1=CC=C(C(NCC2=C(C)N(C)N=C2)C(=O)[O-])C=C1Br	REAL300018073985	1	39	-1.0	-49.11	346.90	6.06	-43.05
COC1=CC=C(C([NH2+]C2CC3CCC(C3)C2)C(=O)[O-])C=C1Br	REAL300018073986	0	44	0.0	-29.08	327.48	9.74	-19.34
COC1=CC=C(C(NCC2=CN=C(C3CC3)O2)C(=O)[O-])C=C1Br	REAL300018073987	0	39	-1.0	-50.59	355.07	5.15	-45.44
COC1=CC=C(C([NH2+]C2CC(C(C)(C)C)C2)C(=O)[O-])C=C1Br	REAL300018073988	0	46	0.0	-34.22	359.03	9.13	-25.09
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)=C1	REAL300018073989	0	43	0.0	-35.52	371.61	7.31	-28.21
CCOC1=CN=CC(CNC(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)=C1	REAL300018073989	1	42	-1.0	-50.45	372.42	6.30	-44.15
COC1=CC=C(C([NH2+]CC2=CC(C3CC3)=NN2C)C(=O)[O-])C=C1Br	REAL300018073990	0	44	0.0	-33.70	376.31	8.52	-25.18
COC1=CC=C(C(NCC2=CC(C3CC3)=NN2C)C(=O)[O-])C=C1Br	REAL300018073990	1	43	-1.0	-43.57	377.26	7.44	-36.13
COC1=CC=C(C(NC2CC[N@@H+]3CCCC3C2)C(=O)[O-])C=C1Br	REAL300018073991	0	46	0.0	-45.26	354.73	8.29	-36.97
COC1=CC=C(C(NC2CC[N@H+]3CCCC3C2)C(=O)[O-])C=C1Br	REAL300018073991	1	46	0.0	-58.71	363.91	8.60	-50.11
COC1=CC=C(C([NH2+]C2CC[N@@H+]3CCCC3C2)C(=O)[O-])C=C1Br	REAL300018073991	1	47	1.0	-76.16	357.97	9.31	-66.85
COC1=CC=C(C([NH2+]C2CC[N@H+]3CCCC3C2)C(=O)[O-])C=C1Br	REAL300018073991	1	47	1.0	-76.11	366.22	9.20	-66.91
COC1=CC=C(C([NH2+]C(C)C(C)C2=CC=CC=C2)C(=O)[O-])C=C1Br	REAL300018073992	0	46	0.0	-32.51	370.66	10.43	-22.08
COC1=CC=C(C([NH2+]CC2=CC=NN2CC2CC2)C(=O)[O-])C=C1Br	REAL300018073993	0	44	0.0	-32.00	376.67	8.86	-23.14
COC1=CC=C(C(NCC2=CC=NN2CC2CC2)C(=O)[O-])C=C1Br	REAL300018073993	1	43	-1.0	-44.98	379.92	7.85	-37.13
COC1=CC=C(C([NH2+]C(C)CCC2=CC=CN=C2)C(=O)[O-])C=C1Br	REAL300018073994	0	45	0.0	-34.20	375.68	9.19	-25.01
COC1=CC=C(C([NH2+]CC2=CC=CC(C(C)C)=C2)C(=O)[O-])C=C1Br	REAL300018073995	0	46	0.0	-32.26	384.21	10.79	-21.47
COC1=CC=C(C(NCC2=NC=NN2C)C(=O)[O-])C=C1Br	REAL300018073996	0	35	-1.0	-48.98	320.19	6.04	-42.94
COC1=CC=C(C([NH2+]CC2=CN=CC(OC)=C2C)C(=O)[O-])C=C1Br	REAL300018073997	0	43	0.0	-33.62	362.62	6.95	-26.67
COC1=CC=C(C(NCC2=CN=CC(OC)=C2C)C(=O)[O-])C=C1Br	REAL300018073997	1	42	-1.0	-45.59	363.77	5.88	-39.71
CCC1=CNC(CNC(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)=N1	REAL300018073998	0	39	-1.0	-47.44	349.13	5.94	-41.50
COC1=CC=C(C(NCC2=CC3=CN=CC=C3O2)C(=O)[O-])C=C1Br	REAL300018073999	0	38	-1.0	-52.35	347.64	6.67	-45.68
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CC=C(OC)C(Br)=C2)CC1	REAL300018074000	0	47	0.0	-35.44	377.73	8.22	-27.22
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=C1F	REAL300018077811	0	39	0.0	-31.18	327.52	10.32	-20.86
CC1=CC(C([NH2+]C2CC(C)(C)CC(C)(C)C2)C(=O)[O-])=CC=C1F	REAL300018077813	0	51	0.0	-31.64	370.64	10.88	-20.76
CC1=CC(C([NH2+]C2CCC3=CC(Br)=CC=C3C2)C(=O)[O-])=CC=C1F	REAL300018077814	0	43	0.0	-35.71	360.58	11.78	-23.93
CC1=CC(C([NH2+]C(C)CCC2=CNC3=CC=CC=C23)C(=O)[O-])=CC=C1F	REAL300018077815	0	49	0.0	-36.28	390.87	11.80	-24.48
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C(Cl)=C1OC	REAL300018077816	0	44	0.0	-28.43	374.81	9.36	-19.07
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(C)=C2)C(Cl)=C1OC	REAL300018077816	1	43	-1.0	-43.93	378.11	8.27	-35.66
CC1=CC(C([NH2+]CC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])=CC=C1F	REAL300018077817	0	43	0.0	-32.71	369.49	12.26	-20.45
CC1=CC(C(NCC2=CC3=CC=CC=C3S2)C(=O)[O-])=CC=C1F	REAL300018077818	0	38	-1.0	-49.03	340.31	10.20	-38.83
CC1=CC(C([NH2+]CC2=CC3=CC=CC=C3S2)C(=O)[O-])=CC=C1F	REAL300018077818	1	39	0.0	-33.50	337.58	11.12	-22.38
CC1=CC(C([NH2+]CC2=CC=C(OC(C)C)C=C2)C(=O)[O-])=CC=C1F	REAL300018077819	0	46	0.0	-32.87	370.08	10.46	-22.41
CCCCCCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=C1	REAL300018077820	0	58	0.0	-31.88	459.65	13.76	-18.12
CC1=CC(C([NH2+]CC(C)CC2=CC=C(C(C)(C)C)C=C2)C(=O)[O-])=CC=C1F	REAL300018077821	0	57	0.0	-32.67	433.78	13.97	-18.70
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)=CC=C1F	REAL300018077822	0	39	0.0	-33.54	328.85	10.34	-23.20
CC1=CC(C([NH2+]CC2=C3NC=CC3=CC=C2)C(=O)[O-])=CC=C1F	REAL300018077823	0	40	0.0	-31.72	333.47	9.64	-22.08
CC1=CC(C(NCC2=CSC([N+](=O)[O-])=C2)C(=O)[O-])=CC=C1F	REAL300018077824	0	34	-1.0	-39.96	321.80	8.32	-31.64
CC1=CC(C([NH2+]CC2=CSC([N+](=O)[O-])=C2)C(=O)[O-])=CC=C1F	REAL300018077824	1	35	0.0	-42.87	320.85	9.41	-33.46
CC1=CC(C([NH2+]CC2=CC=C(CC(C)C)C=C2)C(=O)[O-])=CC=C1F	REAL300018077825	0	48	0.0	-30.92	383.27	12.33	-18.59
CC1=CC=C(C2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(C)=C3)=C2)C=C1	REAL300018077826	0	49	0.0	-33.52	397.74	13.72	-19.80
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)=CC(C)=C1	REAL300018077827	0	42	0.0	-30.54	343.61	10.93	-19.61
COC1=CC=C(Br)C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)=C1	REAL300018077828	0	40	0.0	-26.86	345.69	9.48	-17.38
COC1=CC=C(Br)C(CNC(C(=O)[O-])C2=CC=C(F)C(C)=C2)=C1	REAL300018077828	1	39	-1.0	-44.59	345.33	8.35	-36.24
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=C1[N+](=O)[O-]	REAL300018077829	0	42	0.0	-39.05	357.64	10.38	-28.67
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=C1[N+](=O)[O-]	REAL300018077829	1	41	-1.0	-46.22	358.69	9.32	-36.90
CC1=CC(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2)C(=O)[O-])=CC=C1F	REAL300018077830	0	36	0.0	-32.62	334.26	10.62	-22.00
CC1=CC(C([NH2+]CC2=CC=CC(C3=CC=CC=C3C)=C2)C(=O)[O-])=CC=C1F	REAL300018077831	0	49	0.0	-33.69	398.19	13.72	-19.97
CC1=CC(C([NH2+]CC2=CC=CC(OC(F)F)=C2)C(=O)[O-])=CC=C1F	REAL300018077832	0	40	0.0	-35.50	341.38	9.22	-26.28
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=C1OCC	REAL300018077833	0	50	0.0	-35.17	402.66	10.62	-24.55
CC1=CC(C([NH2+]C2CCC(C(C)C)CC2)C(=O)[O-])=CC=C1F	REAL300018077834	0	48	0.0	-28.26	349.69	10.93	-17.33
CC1=CC(C([NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)C(=O)[O-])=CC=C1F	REAL300018077835	0	39	0.0	-38.58	354.02	11.05	-27.53
CC1=CC(C([NH2+]CC2=CC=C(F)C=C2Br)C(=O)[O-])=CC=C1F	REAL300018077836	0	36	0.0	-32.12	319.63	10.11	-22.01
CC1=CC(C(NCC2=CC=C(F)C=C2Br)C(=O)[O-])=CC=C1F	REAL300018077836	1	35	-1.0	-43.48	325.00	9.13	-34.35
CC1=CC(C([NH2+]CC2=CC=C3OC(F)(F)OC3=C2)C(=O)[O-])=CC=C1F	REAL300018077837	0	39	0.0	-39.36	340.41	8.71	-30.65
CC1=CC(C([NH2+]CC2=CC=NC3=CC=CC=C23)C(=O)[O-])=CC=C1F	REAL300018077838	0	41	0.0	-33.40	338.56	9.90	-23.50
CC1=CC(C([NH2+]CC2=CC=CC(OC(F)(F)F)=C2)C(=O)[O-])=CC=C1F	REAL300018077839	0	40	0.0	-34.71	346.80	9.40	-25.31
CC1=CC(C([NH2+]CC2=CC=C(S(C)(=O)=O)C=C2)C(=O)[O-])=CC=C1F	REAL300018077840	0	42	0.0	-40.71	362.82	7.16	-33.55
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=C1	REAL300018077841	0	50	0.0	-33.06	409.00	12.67	-20.39
CC1=CC(C([NH2+]C(C)CCOCC2=CC=CC=C2)C(=O)[O-])=CC=C1F	REAL300018077842	0	49	0.0	-32.22	391.69	10.99	-21.23
CC1=CC(C([NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)C(=O)[O-])=CC=C1F	REAL300018077843	0	43	0.0	-34.75	357.73	11.72	-23.03
CC1=CC(C([NH2+]CC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)C(=O)[O-])=CC=C1F	REAL300018077844	0	46	0.0	-33.85	393.05	13.58	-20.27
CC1=CC(C([NH2+]CC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)C(=O)[O-])=CC=C1F	REAL300018077845	0	46	0.0	-33.91	393.06	13.57	-20.34
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(C)=C2)S1	REAL300018077846	0	38	-1.0	-45.75	336.51	9.34	-36.41
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)S1	REAL300018077846	1	39	0.0	-28.42	334.38	10.29	-18.13
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COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=C1Cl	REAL300018077877	0	40	0.0	-36.35	346.33	9.46	-26.89
CC1=CC(C([NH2+]CC2=CC3=CC(Cl)=CC(Cl)=C3OC2)C(=O)[O-])=CC=C1F	REAL300018077878	0	42	0.0	-34.21	381.01	11.20	-23.01
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COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(C)=C1	REAL300018077881	0	39	0.0	-28.36	327.85	6.41	-21.95
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC=C(F)C(C)=C1	REAL300018077881	1	38	-1.0	-45.30	327.77	5.27	-40.03
CC1=CC(C([NH2+]CC2=CC=C(Br)C=N2)C(=O)[O-])=CC=C1F	REAL300018077882	0	35	0.0	-36.03	318.41	8.41	-27.62
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CC1=CC(C(NCC2=CN=C(N3CCOCC3)S2)C(=O)[O-])=CC=C1F	REAL300018077883	0	44	-1.0	-46.71	376.85	5.89	-40.82
CC1=CC(C([NH2+]CC2=CC=CC3=NC=CC=C23)C(=O)[O-])=CC=C1F	REAL300018077884	0	41	0.0	-33.45	332.79	9.74	-23.71
CC1=CC(C([NH2+]CC2=CC=CC(OCC(F)(F)F)=C2)C(=O)[O-])=CC=C1F	REAL300018077885	0	43	0.0	-36.94	373.05	10.33	-26.61
CC1=CC(C([NH2+]CC2=CC=CC3=C2OCCO3)C(=O)[O-])=CC=C1F	REAL300018077886	0	42	0.0	-33.71	344.98	8.85	-24.86
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CC1=CC(C([NH2+]CC2=CC=CC3=C2OCCCO3)C(=O)[O-])=CC=C1F	REAL300018077887	0	45	0.0	-33.18	362.39	9.59	-23.59
CC1=CC(C(NCC2=CC=CC3=C2OCCCO3)C(=O)[O-])=CC=C1F	REAL300018077887	1	44	-1.0	-47.21	363.59	8.50	-38.71
CC1=CC(C([NH2+]C2CC(C3=CC=CC(Cl)=C3)C2)C(=O)[O-])=CC=C1F	REAL300018077888	0	43	0.0	-34.90	357.99	11.78	-23.12
CC1=CC(C([NH2+]C2CC(C3=CC=CC(Br)=C3)C2)C(=O)[O-])=CC=C1F	REAL300018077889	0	43	0.0	-34.87	362.55	11.88	-22.99
CC1=CC(C([NH2+]C2CC(C3=CC=CC=C3Cl)C2)C(=O)[O-])=CC=C1F	REAL300018077890	0	43	0.0	-31.09	354.88	11.69	-19.40
CC1=CC(C([NH2+]CC2=CN=C(C3=CC=CC=C3)N=C2)C(=O)[O-])=CC=C1F	REAL300018077891	0	44	0.0	-36.85	371.28	10.92	-25.93
CC1=CC(C(NCC2=CN=C(C3=CC=CC=C3)N=C2)C(=O)[O-])=CC=C1F	REAL300018077891	1	43	-1.0	-44.13	370.91	9.80	-34.33
CC1=CC(C([NH2+]CC2=CN=C(N3CCOCC3)N=C2)C(=O)[O-])=CC=C1F	REAL300018077892	0	47	0.0	-37.17	380.27	8.02	-29.15
CC1=CC(C(NCC2=CN=C(N3CCOCC3)N=C2)C(=O)[O-])=CC=C1F	REAL300018077892	1	46	-1.0	-46.38	381.08	7.03	-39.35
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)=C1	REAL300018077893	0	46	0.0	-30.10	373.05	10.61	-19.49
C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=C1	REAL300018077894	0	45	0.0	-33.31	379.43	11.16	-22.15
CC1=CC(C(NCC2=CC(C3=CC=CC=C3)=CS2)C(=O)[O-])=CC=C1F	REAL300018077895	0	42	-1.0	-48.18	368.96	11.23	-36.95
CC1=CC(C([NH2+]CC2=CC(C3=CC=CC=C3)=CS2)C(=O)[O-])=CC=C1F	REAL300018077895	1	43	0.0	-30.79	366.84	12.19	-18.60
CC1=CC(C([NH2+]CC2=CC=C(F)C(C3=CC=CS3)=C2)C(=O)[O-])=CC=C1F	REAL300018077896	0	43	0.0	-36.42	378.83	12.42	-24.00
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(C)=C3)C=NC2=NN1	REAL300018077897	0	41	0.0	-45.53	345.18	8.15	-37.38
CC1=CC(C([NH2+]CC2=CC=CC(OC3CCCC3)=C2)C(=O)[O-])=CC=C1F	REAL300018077898	0	50	0.0	-33.52	394.89	11.81	-21.71
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(F)C(C)=C2)S1	REAL300018077899	0	37	-1.0	-42.55	329.78	7.26	-35.29
CC1=CC(C([NH2+]CC2=CN=C3C=CC=CN23)C(=O)[O-])=CC=C1F	REAL300018077900	0	39	0.0	-32.70	327.63	10.04	-22.66
CC1=CC(C(NCC2=CN=C(N(C)C)S2)C(=O)[O-])=CC=C1F	REAL300018077901	0	39	-1.0	-44.96	342.35	7.53	-37.43
CC1=CC(C([NH2+]CC2=CC=CC(OC(C)C)=C2)C(=O)[O-])=CC=C1F	REAL300018077902	0	46	0.0	-32.28	371.40	10.49	-21.79
CC1=CC=C(C2=NC(CNC(C(=O)[O-])C3=CC=C(F)C(C)=C3)=CS2)C=C1	REAL300018077903	0	44	-1.0	-54.50	389.17	10.11	-44.39
CC1=CC(C(NCC2=CSC(C(C)C)=N2)C(=O)[O-])=CC=C1F	REAL300018077904	0	40	-1.0	-48.56	349.52	7.56	-41.00
CC1=CC(C(NCC2=CSC(C3CC3)=N2)C(=O)[O-])=CC=C1F	REAL300018077905	0	38	-1.0	-47.29	339.61	7.82	-39.47
CC1=CC(C([NH2+]CC2=CC=CC(OCC3=CC=CC=C3F)=C2)C(=O)[O-])=CC=C1F	REAL300018077906	0	50	0.0	-34.51	417.11	13.09	-21.42
CC1=CC(C(NCC2=CSC(COC3=CC=CC=C3)=N2)C(=O)[O-])=CC=C1F	REAL300018077907	0	45	-1.0	-46.28	398.03	8.88	-37.40
CCC1=NC(CNC(C(=O)[O-])C2=CC=C(F)C(C)=C2)=CS1	REAL300018077908	0	37	-1.0	-44.43	329.79	6.99	-37.44
CC1=CC(C([NH2+]C(C)CCC2=CC=CC(F)=C2)C(=O)[O-])=CC=C1F	REAL300018077909	0	45	0.0	-35.63	365.37	11.82	-23.81
CC1=CC=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)=C1	REAL300018077910	0	48	0.0	-32.05	378.47	12.35	-19.70
CC1=CC(C([NH2+]C(C)CCC2=CC=CC(C(F)(F)F)=C2)C(=O)[O-])=CC=C1F	REAL300018077911	0	48	0.0	-36.23	397.69	12.74	-23.49
CC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=C1	REAL300018077912	0	48	0.0	-33.11	375.60	12.33	-20.78
CC1=CC(C([NH2+]C2CCC(F)(F)CC2)C(=O)[O-])=CC=C1F	REAL300018077913	0	39	0.0	-32.63	311.38	9.12	-23.51
CC1=CC(C([NH2+]C2CCN(C(C)C3=CC=CC=C3)C2)C(=O)[O-])=CC=C1F	REAL300018077914	0	51	0.0	-31.38	398.32	10.29	-21.09
CC1=CC(C(NC2CC[NH+](CC3CC3)CC2)C(=O)[O-])=CC=C1F	REAL300018077915	0	48	0.0	-54.01	366.05	10.03	-43.98
CC1=CC(C([NH2+]C2CC[NH+](CC3CC3)CC2)C(=O)[O-])=CC=C1F	REAL300018077915	1	49	1.0	-77.29	369.21	11.07	-66.22
CC(C)=CCOC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=C1	REAL300018077916	0	59	0.0	-34.64	461.22	13.96	-20.68
CC1=CC(C(NCC2=CSC(C(C)(C)C)=N2)C(=O)[O-])=CC=C1F	REAL300018077917	0	43	-1.0	-52.91	369.87	8.13	-44.78
CC1=CC(C(NCC2=CSC(C3=CSC=C3)=N2)C(=O)[O-])=CC=C1F	REAL300018077918	0	38	-1.0	-44.52	357.62	8.25	-36.27
CC1=CC(C(NCC2=CC=C(C3=CC=CC(F)=C3)S2)C(=O)[O-])=CC=C1F	REAL300018077919	0	42	-1.0	-46.69	377.18	11.50	-35.19
CC1=CC(C([NH2+]CC2=CC=C(C3=CC=CC(F)=C3)S2)C(=O)[O-])=CC=C1F	REAL300018077919	1	43	0.0	-35.86	374.46	12.43	-23.43
CC1=CC(C([NH2+]C2CCN(C3=CC=C(F)C=C3F)CC2)C(=O)[O-])=CC=C1F	REAL300018077920	0	48	0.0	-35.65	377.77	9.95	-25.70
CC1=CC(C([NH2+]CC2=CC3=NC=CN=C3C=C2)C(=O)[O-])=CC=C1F	REAL300018077921	0	40	0.0	-38.91	338.16	8.05	-30.86
CC1=CC(C(NCC2=CN3C=C(Cl)C=CC3=N2)C(=O)[O-])=CC=C1F	REAL300018077922	0	38	-1.0	-45.88	345.44	9.53	-36.35
CC1=CC(C([NH2+]CC2=CN3C=C(Cl)C=CC3=N2)C(=O)[O-])=CC=C1F	REAL300018077922	1	39	0.0	-37.40	344.49	10.62	-26.78
CC1=CC(C(NCC2=CN=C(C(C)(C)C)S2)C(=O)[O-])=CC=C1F	REAL300018077923	0	43	-1.0	-42.91	368.44	8.34	-34.57
CC1=CC(C(NC2CC[NH+](CC(C)C)CC2)C(=O)[O-])=CC=C1F	REAL300018077924	0	50	0.0	-50.95	374.47	9.92	-41.03
CC1=CC(C([NH2+]C2CC[NH+](CC(C)C)CC2)C(=O)[O-])=CC=C1F	REAL300018077924	1	51	1.0	-76.05	375.18	10.89	-65.16
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)=C(C)S1	REAL300018077925	0	39	0.0	-28.77	329.34	10.11	-18.66
CC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC=C(F)C(C)=C3)S2)C=C1	REAL300018077926	0	45	-1.0	-49.36	392.41	12.04	-37.32
CC1=CC=C(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(F)C(C)=C3)S2)C=C1	REAL300018077926	1	46	0.0	-33.51	390.04	13.06	-20.45
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(C)=C1	REAL300018077927	0	40	0.0	-31.11	364.43	10.08	-21.03
COC1=C(Cl)C=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=C(F)C(C)=C1	REAL300018077927	1	39	-1.0	-44.23	365.67	9.01	-35.22
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=C1	REAL300018077928	0	42	0.0	-34.34	359.26	10.42	-23.92
CCOC1=C(OC)C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=C1OC	REAL300018077929	0	51	0.0	-36.74	415.88	9.70	-27.04
CC1=CC(C([NH2+]C2CCN(CC3=CC=NC=C3)CC2)C(=O)[O-])=CC=C1F	REAL300018077930	0	50	0.0	-33.52	388.23	8.41	-25.11
CC1=CC(C(NC2CC[NH+](C(C)(C)C)CC2)C(=O)[O-])=CC=C1F	REAL300018077931	0	50	0.0	-50.52	368.08	9.35	-41.17
CC1=CC(C([NH2+]C2CC[NH+](C(C)(C)C)CC2)C(=O)[O-])=CC=C1F	REAL300018077931	1	51	1.0	-73.39	365.41	10.21	-63.18
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)=CC=C1SC	REAL300018077932	0	44	0.0	-35.46	371.03	9.99	-25.47
CCC(C)OC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)=CC=C1OC	REAL300018077933	0	53	0.0	-34.42	421.40	11.17	-23.25
C=C(C)COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)=CC=C1OC	REAL300018077934	0	51	0.0	-35.28	414.70	11.10	-24.18
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=C1OCCC(C)C	REAL300018077935	0	56	0.0	-34.42	443.28	11.86	-22.56
CC1=CC(C([NH2+]C2CCN(CCN3CCOCC3)CC2)C(=O)[O-])=CC=C1F	REAL300018077936	0	57	0.0	-32.99	421.54	5.67	-27.32
CCOCC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)=CC=C1OC	REAL300018077937	0	50	0.0	-34.31	403.79	9.79	-24.52
CC1=CC(C([NH2+]CC2=CC(C3=CC=CC=C3)=NN2)C(=O)[O-])=CC=C1F	REAL300018077938	0	43	0.0	-35.38	361.51	9.56	-25.82
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(C)=C1	REAL300018077939	0	48	0.0	-33.84	374.96	12.31	-21.53
CC1=CC(C(NCC2=CN(C3=CC=CC=C3)N=N2)C(=O)[O-])=CC=C1F	REAL300018077940	0	41	-1.0	-57.53	354.77	8.44	-49.09
CC1=CC(C(NCC2=NC(C3=CC=CC=C3)=CS2)C(=O)[O-])=CC=C1F	REAL300018077941	0	41	-1.0	-46.64	366.27	9.35	-37.29
CC1=CC(C([NH2+]C(C)CCC2=CC=C(C(F)(F)F)C=C2)C(=O)[O-])=CC=C1F	REAL300018077942	0	48	0.0	-37.20	392.93	12.65	-24.55
C=CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=C1Cl	REAL300018077943	0	44	0.0	-36.71	382.41	11.00	-25.71
CC1=CC(C(NCC2=CN=C(C3=CC=CC=C3)S2)C(=O)[O-])=CC=C1F	REAL300018077944	0	41	-1.0	-44.64	366.62	9.59	-35.05
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)=C2OC(C)CC2=C1	REAL300018077945	0	48	0.0	-33.19	387.21	9.49	-23.70
COC1=CC(CNC(C(=O)[O-])C2=CC=C(F)C(C)=C2)=C2OC(C)CC2=C1	REAL300018077945	1	47	-1.0	-47.11	388.03	8.43	-38.68
CC1=CC(C(NCC2=NN(C)C3=CC=CC=C23)C(=O)[O-])=CC=C1F	REAL300018077946	0	41	-1.0	-47.87	351.70	8.44	-39.43
CC1=CC(C([NH2+]CC2=C3C=CC=CC3=NN2)C(=O)[O-])=CC=C1F	REAL300018077947	0	39	0.0	-34.76	327.68	8.23	-26.53
CC1=CC(C([NH2+]CC2=CC=C(N(C)C)C(F)=C2)C(=O)[O-])=CC=C1F	REAL300018077948	0	44	0.0	-33.05	363.03	9.19	-23.86
CC1=CC(C(NCC2=NC=CN2CC(F)(F)F)C(=O)[O-])=CC=C1F	REAL300018077949	0	38	-1.0	-55.12	340.46	8.15	-46.97
CC1=CC(C([NH2+]CC2=NC=CN2CC(F)(F)F)C(=O)[O-])=CC=C1F	REAL300018077949	1	39	0.0	-31.40	339.60	9.12	-22.28
CC1=CC(C([NH2+]C2CC[NH+](C3CCCCC3C)CC2)C(=O)[O-])=CC=C1F	REAL300018077950	0	58	1.0	-76.49	406.25	12.35	-64.14
CC1=CC(C(NC2CC[NH+](C3CCCCC3C)CC2)C(=O)[O-])=CC=C1F	REAL300018077950	1	57	0.0	-50.87	407.61	11.45	-39.42
CC1=CC(C([NH2+]C(CC2=CC=CC(Cl)=C2)CC(C)C)C(=O)[O-])=CC=C1F	REAL300018077951	0	51	0.0	-37.80	410.08	13.37	-24.43
CC1=CC(C([NH2+]CC2=CC=C3OC(C)(C)CC3=C2)C(=O)[O-])=CC=C1F	REAL300018077952	0	47	0.0	-33.28	378.22	10.86	-22.42
CC1=CC(C(NCC2=COC(C3=CC=CC=C3)=N2)C(=O)[O-])=CC=C1F	REAL300018077953	0	41	-1.0	-47.65	359.82	7.01	-40.64
CC1=CC(C(NCC2=CSC(C3=CC=CS3)=N2)C(=O)[O-])=CC=C1F	REAL300018077954	0	38	-1.0	-50.50	357.16	8.35	-42.15
CC1=CC(C([NH2+]C(C)CC2=CSC=C2)C(=O)[O-])=CC=C1F	REAL300018077955	0	39	0.0	-30.18	326.89	9.88	-20.30
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)=CC(C(F)(F)F)=C1	REAL300018077956	0	43	0.0	-33.34	369.03	9.90	-23.44
CC1=CC(C([NH2+]CC2=CC=C(Br)C=C2Cl)C(=O)[O-])=CC=C1F	REAL300018077957	0	36	0.0	-32.68	335.20	10.69	-21.99
CC1=CC(C(NCC2=CC=C(Br)C=C2Cl)C(=O)[O-])=CC=C1F	REAL300018077957	1	35	-1.0	-44.42	337.59	9.65	-34.77
CC1=CC(C([NH2+]C(C)CSC(C)(C)C)C(=O)[O-])=CC=C1F	REAL300018077958	0	45	0.0	-32.43	358.28	10.38	-22.05
CC1=CC(C([NH2+]CC2=CN=C(N(C)C)N2C)C(=O)[O-])=CC=C1F	REAL300018077959	0	44	0.0	-34.41	359.43	8.68	-25.73
CC1=CC(C(NCC2=CN=C(N(C)C)N2C)C(=O)[O-])=CC=C1F	REAL300018077959	1	43	-1.0	-42.50	360.39	7.59	-34.91
CC1=CC(C(NCC2=NC(C3=CC=CC=C3)=CN2)C(=O)[O-])=CC=C1F	REAL300018077960	0	42	-1.0	-57.45	362.08	8.91	-48.54
CC1=CC(C([NH2+]CC2=CC=C(OCC(C)C)C=C2)C(=O)[O-])=CC=C1F	REAL300018077961	0	49	0.0	-32.17	395.08	11.36	-20.81
COCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=C1	REAL300018077962	0	47	0.0	-34.44	387.10	9.14	-25.30
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(C)=C1	REAL300018077963	0	45	0.0	-38.02	386.13	12.51	-25.51
CC1=CC(C([NH2+]CC2CCCC(C)(C)C2)C(=O)[O-])=CC=C1F	REAL300018077964	0	48	0.0	-31.49	357.11	10.84	-20.65
CC1=CC(C([NH2+]CC2=CC=C(OC(F)F)C(Cl)=C2)C(=O)[O-])=CC=C1F	REAL300018077965	0	40	0.0	-36.11	357.41	9.76	-26.35
CC1=CC(C([NH2+]CC2=CC=C(N(C)C)C=C2C)C(=O)[O-])=CC=C1F	REAL300018077966	0	47	0.0	-29.88	366.11	10.57	-19.31
CC1=CC(C([NH2+]CC2=CC=C3CCCC3=C2)C(=O)[O-])=CC=C1F	REAL300018077967	0	43	0.0	-31.19	346.31	11.52	-19.67
CC1=CC=CC=C1CC(C)[NH2+]C(C(=O)[O-])C1=CC=C(F)C(C)=C1	REAL300018077968	0	45	0.0	-33.81	351.49	11.35	-22.46
CC1=CC=CC(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)=C1	REAL300018077969	0	45	0.0	-28.85	354.07	11.57	-17.28
COC1=CC2=C(C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(F)C(C)=C1)OCO2	REAL300018077970	0	43	0.0	-31.73	356.27	7.65	-24.08
COC1=CC2=C(C=C1CNC(C(=O)[O-])C1=CC=C(F)C(C)=C1)OCO2	REAL300018077970	1	42	-1.0	-49.82	357.51	6.59	-43.23
COC1=CC(Cl)=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=C1OC	REAL300018077971	0	44	0.0	-28.77	372.68	9.31	-19.46
COC1=CC(Cl)=C(CNC(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=C1OC	REAL300018077971	1	43	-1.0	-45.39	372.44	8.18	-37.21
COC1=C(CNC(C(=O)[O-])C2=CC=C(F)C(C)=C2)SC=C1	REAL300018077972	0	36	-1.0	-48.67	321.86	6.93	-41.74
CC1=CC(C([NH2+]CC2=CC=CC(OCC(C)C)=C2)C(=O)[O-])=CC=C1F	REAL300018077973	0	49	0.0	-33.35	393.76	11.33	-22.02
CC1=CC(C([NH2+]CC2=CC=C(F)C3=CC=CC=C23)C(=O)[O-])=CC=C1F	REAL300018077974	0	42	0.0	-32.27	348.64	11.81	-20.46
C=CCOC1=C(Cl)C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=C1OC	REAL300018077975	0	48	0.0	-37.07	415.58	11.01	-26.06
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=C1CN1C=CC=N1	REAL300018077976	0	50	0.0	-37.53	413.02	10.60	-26.93
CC1=CC(C([NH2+]CC2=CC=CC3=C2OC(C)(C)C3)C(=O)[O-])=CC=C1F	REAL300018077977	0	47	0.0	-33.68	379.41	10.85	-22.83
CC1=CC(C(NCC2=CC=CC3=C2OC(C)(C)C3)C(=O)[O-])=CC=C1F	REAL300018077977	1	46	-1.0	-52.39	378.99	9.75	-42.64
CC1=CC(C(NCC2=NC3=C(CCCC3)S2)C(=O)[O-])=CC=C1F	REAL300018077978	0	41	-1.0	-52.05	351.69	8.33	-43.72
CC1=CC(C(NCC2=CC=NC=C2Br)C(=O)[O-])=CC=C1F	REAL300018077979	0	34	-1.0	-43.80	313.89	7.47	-36.33
CC1=CC(C([NH2+]CC2=CC=NC=C2Br)C(=O)[O-])=CC=C1F	REAL300018077979	1	35	0.0	-32.19	308.25	8.33	-23.86
CC1=CC(C([NH2+]CC2=CC=NC=C2Cl)C(=O)[O-])=CC=C1F	REAL300018077980	0	35	0.0	-33.01	306.27	8.26	-24.75
CC1=CC(C(NCC2=CC=NC=C2Cl)C(=O)[O-])=CC=C1F	REAL300018077980	1	34	-1.0	-43.84	310.26	7.36	-36.48
CC1=CC(C([NH2+]CC2=CC(F)=CC(Br)=C2)C(=O)[O-])=CC=C1F	REAL300018077981	0	36	0.0	-33.51	329.83	10.32	-23.19
CC1=CC(C([NH2+]C(C)CC2=CC=C(F)C=C2Cl)C(=O)[O-])=CC=C1F	REAL300018077982	0	42	0.0	-28.53	347.35	11.76	-16.77
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=N1	REAL300018077983	0	40	0.0	-35.21	335.08	8.23	-26.98
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(F)C(C)=C2)C=N1	REAL300018077983	1	39	-1.0	-42.00	334.70	7.11	-34.89
CC1=CC(C([NH2+]CC2=CC=CC(N3C=CC=N3)=C2)C(=O)[O-])=CC=C1F	REAL300018077984	0	43	0.0	-32.53	360.54	10.84	-21.69
CC1=CC(C([NH2+]CC2=CC3=CC=NC=C3C=C2)C(=O)[O-])=CC=C1F	REAL300018077985	0	41	0.0	-35.18	341.80	10.09	-25.09
CC1=C(Br)SC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)=C1	REAL300018077986	0	36	0.0	-29.76	333.60	10.08	-19.68
CC1=CC(C(NCC2=CC3=CC(Br)=CC=C3O2)C(=O)[O-])=CC=C1F	REAL300018077987	0	38	-1.0	-43.89	350.77	9.70	-34.19
CC1=CC(C([NH2+]CC2=CN=C3CCCN23)C(=O)[O-])=CC=C1F	REAL300018077988	0	40	0.0	-32.68	326.80	9.19	-23.49
CC1=CC(C(NCC2=CN=C3CCCN23)C(=O)[O-])=CC=C1F	REAL300018077988	1	39	-1.0	-45.98	327.60	8.16	-37.82
CC1=CC(C([NH2+]C2CCN(S(C)(=O)=O)CC2)C(=O)[O-])=CC=C1F	REAL300018077989	0	44	0.0	-45.26	355.74	5.45	-39.81
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)=C1	REAL300018077990	0	40	0.0	-33.45	336.71	8.98	-24.47
CC1=CC(C([NH2+]C(C)CC2=CN=CC=N2)C(=O)[O-])=CC=C1F	REAL300018077991	0	40	0.0	-29.66	320.39	7.95	-21.71
CC1=CC(C([NH2+]CC2=CN=C(C(C)(C)C)N=C2)C(=O)[O-])=CC=C1F	REAL300018077992	0	46	0.0	-34.47	372.43	9.56	-24.91
CC1=CC(C(NCC2=CN=C(C(C)(C)C)N=C2)C(=O)[O-])=CC=C1F	REAL300018077992	1	45	-1.0	-42.07	373.23	8.51	-33.56
COC1=CC=CC=C1N1CCC([NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)CC1	REAL300018077993	0	52	0.0	-33.20	397.90	9.53	-23.67
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(F)C(C)=C2)C(Cl)=C1	REAL300018077994	0	39	0.0	-31.28	335.31	10.74	-20.54
CC1=CC=C(CNC(C(=O)[O-])C2=CC=C(F)C(C)=C2)C(Cl)=C1	REAL300018077994	1	38	-1.0	-48.31	338.97	9.67	-38.64
CC1=CC(C([NH2+]CC2=CC=C([N+](=O)[O-])C(Cl)=C2)C(=O)[O-])=CC=C1F	REAL300018077995	0	38	0.0	-43.07	342.79	10.68	-32.39
CC1=CC(C(NCC2=CC=C([N+](=O)[O-])C(Cl)=C2)C(=O)[O-])=CC=C1F	REAL300018077995	1	37	-1.0	-45.54	343.84	9.63	-35.91
CC1=CC(C([NH2+]CCC2=CC=CC(Cl)=C2)C(=O)[O-])=CC=C1F	REAL300018077996	0	39	0.0	-38.34	340.36	10.93	-27.41
CC1=CC(C([NH2+]CC2=CC=C(OC3=CC=CN=C3)C(C)=C2)C(=O)[O-])=CC=C1F	REAL300018077997	0	49	0.0	-34.20	407.42	11.51	-22.69
CC1=CC(C([NH2+]C(C)CC2=CC=C(F)C=C2Br)C(=O)[O-])=CC=C1F	REAL300018077998	0	42	0.0	-28.13	349.36	11.88	-16.25
CC1=CC=C(C2=NC=C(CNC(C(=O)[O-])C3=CC=C(F)C(C)=C3)S2)C=C1	REAL300018077999	0	44	-1.0	-44.68	388.17	10.22	-34.46
CC1=CC(C([NH2+]CC2=CC(Cl)=CC3=CC=CN=C32)C(=O)[O-])=CC=C1F	REAL300018078000	0	41	0.0	-31.87	357.26	10.64	-21.23
CC1=CC=C(C([NH2+]CC2=CC=C(C)C(F)=C2)C(=O)[O-])C=C1C	REAL300018078870	0	42	0.0	-33.38	338.60	10.80	-22.58
CC1=CC=C(C([NH2+]C2CC(C)(C)CC(C)(C)C2)C(=O)[O-])C=C1C	REAL300018078872	0	54	0.0	-31.27	382.92	11.42	-19.85
CC1=CC=C(C([NH2+]C2CCC3=CC(Br)=CC=C3C2)C(=O)[O-])C=C1C	REAL300018078873	0	46	0.0	-34.14	370.98	12.24	-21.90
CC1=CC=C(C([NH2+]C(C)CCC2=CNC3=CC=CC=C23)C(=O)[O-])C=C1C	REAL300018078874	0	52	0.0	-35.63	402.55	12.31	-23.32
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)C(Cl)=C1OC	REAL300018078875	0	47	0.0	-27.79	386.49	9.86	-17.93
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C)C(C)=C2)C(Cl)=C1OC	REAL300018078875	1	46	-1.0	-56.00	391.25	8.83	-47.17
CC1=CC=C(C(NCC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])C=C1C	REAL300018078876	0	45	-1.0	-53.64	382.25	11.70	-41.94
CC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])C=C1C	REAL300018078876	1	46	0.0	-32.43	379.87	12.73	-19.70
CC1=CC=C(C([NH2+]CC2=CC3=CC=CC=C3S2)C(=O)[O-])C=C1C	REAL300018078877	0	42	0.0	-28.90	349.89	11.65	-17.25
CC1=CC=C(C(NCC2=CC3=CC=CC=C3S2)C(=O)[O-])C=C1C	REAL300018078877	1	41	-1.0	-54.69	352.25	10.64	-44.05
CC1=CC=C(C([NH2+]CC2=CC=C(OC(C)C)C=C2)C(=O)[O-])C=C1C	REAL300018078878	0	49	0.0	-31.29	383.08	10.99	-20.30
CCCCCCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)C=C1	REAL300018078879	0	61	0.0	-31.18	472.66	14.30	-16.88
CC1=CC=C(C([NH2+]CC(C)CC2=CC=C(C(C)(C)C)C=C2)C(=O)[O-])C=C1C	REAL300018078880	0	60	0.0	-31.32	446.78	14.49	-16.83
CC1=CC=C(C([NH2+]CC2=CC=C(F)C(C)=C2)C(=O)[O-])C=C1C	REAL300018078881	0	42	0.0	-31.68	338.61	10.79	-20.89
CC1=CC=C(C([NH2+]CC2=C3NC=CC3=CC=C2)C(=O)[O-])C=C1C	REAL300018078882	0	43	0.0	-30.81	345.18	10.15	-20.66
CC1=CC=C(C(NCC2=CSC([N+](=O)[O-])=C2)C(=O)[O-])C=C1C	REAL300018078883	0	37	-1.0	-43.81	333.34	8.86	-34.95
CC1=CC=C(C([NH2+]CC2=CC=C(CC(C)C)C=C2)C(=O)[O-])C=C1C	REAL300018078884	0	51	0.0	-29.66	393.66	12.80	-16.86
CC1=CC=C(C2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(C)C(C)=C3)=C2)C=C1	REAL300018078885	0	52	0.0	-31.98	407.50	14.17	-17.81
COC1=CC=C(Br)C(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)=C1	REAL300018078886	0	43	0.0	-26.59	357.40	9.99	-16.60
COC1=CC=C(Br)C(CNC(C(=O)[O-])C2=CC=C(C)C(C)=C2)=C1	REAL300018078886	1	42	-1.0	-50.01	357.03	8.85	-41.16
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)C=C1[N+](=O)[O-]	REAL300018078887	0	45	0.0	-45.90	369.33	10.88	-35.02
CC1=CC=C(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2)C(=O)[O-])C=C1C	REAL300018078888	0	39	0.0	-31.66	347.27	11.16	-20.50
CC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=CC=C3C)=C2)C(=O)[O-])C=C1C	REAL300018078889	0	52	0.0	-30.71	409.86	14.23	-16.48
CC1=CC=C(C([NH2+]CC2=CC=CC(OC(F)F)=C2)C(=O)[O-])C=C1C	REAL300018078890	0	43	0.0	-32.22	351.14	9.67	-22.55
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)C=C1OCC	REAL300018078891	0	53	0.0	-34.57	416.26	11.18	-23.39
CC1=CC=C(C([NH2+]C2CCC(C(C)C)CC2)C(=O)[O-])C=C1C	REAL300018078892	0	51	0.0	-27.73	361.41	11.44	-16.29
CC1=CC=C(C([NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)C(=O)[O-])C=C1C	REAL300018078893	0	42	0.0	-32.81	365.70	11.56	-21.25
CC1=CC=C(C([NH2+]CC2=CC=C(F)C=C2Br)C(=O)[O-])C=C1C	REAL300018078894	0	39	0.0	-31.12	331.35	10.61	-20.51
CC1=CC=C(C(NCC2=CC=C(F)C=C2Br)C(=O)[O-])C=C1C	REAL300018078894	1	38	-1.0	-48.15	336.72	9.63	-38.52
CC1=CC=C(C([NH2+]CC2=CC=C3OC(F)(F)OC3=C2)C(=O)[O-])C=C1C	REAL300018078895	0	42	0.0	-37.70	352.10	9.22	-28.48
CC1=CC=C(C([NH2+]CC2=CC=NC3=CC=CC=C23)C(=O)[O-])C=C1C	REAL300018078896	0	44	0.0	-32.12	350.24	10.40	-21.72
CC1=CC=C(C([NH2+]CC2=CC=CC(OC(F)(F)F)=C2)C(=O)[O-])C=C1C	REAL300018078897	0	43	0.0	-30.23	357.88	9.88	-20.35
CC1=CC=C(C([NH2+]CC2=CC=C(S(C)(=O)=O)C=C2)C(=O)[O-])C=C1C	REAL300018078898	0	45	0.0	-39.12	373.18	7.64	-31.48
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)C=C1	REAL300018078899	0	53	0.0	-33.53	422.01	13.21	-20.32
CC1=CC=C(C([NH2+]C(C)CCOCC2=CC=CC=C2)C(=O)[O-])C=C1C	REAL300018078900	0	52	0.0	-31.54	403.38	11.50	-20.04
CC1=CC=C(C([NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)C(=O)[O-])C=C1C	REAL300018078901	0	46	0.0	-33.68	369.44	12.22	-21.46
CC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)C(=O)[O-])C=C1C	REAL300018078902	0	49	0.0	-32.14	402.82	14.02	-18.12
CC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)C(=O)[O-])C=C1C	REAL300018078903	0	49	0.0	-32.09	402.82	14.01	-18.08
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)S1	REAL300018078904	0	42	0.0	-27.72	346.09	10.80	-16.92
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C)C(C)=C2)S1	REAL300018078904	1	41	-1.0	-52.15	347.13	9.79	-42.36
CC1=CC=C(C(NCC2=NC3=CC=CC=C3N2C)C(=O)[O-])C=C1C	REAL300018078905	0	44	-1.0	-60.76	361.03	9.51	-51.25
CC1=CC=C(C([NH2+]CC2=CC=C3OCCC3=C2)C(=O)[O-])C=C1C	REAL300018078906	0	44	0.0	-33.12	349.70	9.99	-23.13
CC1=CC=C(C([NH2+]CC2=CSC(Br)=C2)C(=O)[O-])C=C1C	REAL300018078907	0	36	0.0	-32.62	325.49	9.83	-22.79
CC1=CC=C(C([NH2+]CC2=CC=C(N3CCCC3)N=C2)C(=O)[O-])C=C1C	REAL300018078908	0	50	0.0	-31.38	386.43	10.02	-21.36
CC1=CC=C(C([NH2+]CC2=CC=CC(NS(C)(=O)=O)=C2)C(=O)[O-])C=C1C	REAL300018078909	0	47	0.0	-38.50	386.07	6.82	-31.68
CC1=CC=C(C([NH2+]CC2=C3C=CNC3=CC=C2)C(=O)[O-])C=C1C	REAL300018078910	0	43	0.0	-29.96	344.99	10.16	-19.80
CC1=CC=C(C([NH2+]CC2=CC=C3C=CNC3=C2)C(=O)[O-])C=C1C	REAL300018078911	0	43	0.0	-33.17	345.17	10.16	-23.01
CC1=CC=C(C([NH2+]C(C)CC2=CC=CS2)C(=O)[O-])C=C1C	REAL300018078912	0	42	0.0	-27.11	334.43	10.52	-16.59
CC1=CC=C(C([NH2+]CC2=CC=CC3=C2OC(F)(F)O3)C(=O)[O-])C=C1C	REAL300018078913	0	42	0.0	-39.02	352.07	9.19	-29.83
CC1=CC=C(C(NCC2=CC=CC3=C2OC(F)(F)O3)C(=O)[O-])C=C1C	REAL300018078913	1	41	-1.0	-60.95	354.47	8.19	-52.76
CC1=CC=C(C([NH2+]CC2=CC=C3OC(C)(C)CCC3=C2)C(=O)[O-])C=C1C	REAL300018078914	0	53	0.0	-32.12	403.13	11.94	-20.18
CC1=CC=C(C([NH2+]C(C)CC(C)(C)C2=CC=CC=C2)C(=O)[O-])C=C1C	REAL300018078915	0	54	0.0	-30.20	387.01	12.92	-17.28
CC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=CN=C3)=C2)C(=O)[O-])C=C1C	REAL300018078916	0	48	0.0	-32.33	381.11	11.73	-20.60
CC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)C(=O)[O-])C=C1C	REAL300018078917	0	48	0.0	-33.27	381.30	11.74	-21.53
CC1=CC=C(C([NH2+]CC2=CC=C(N3CC[NH+](C)CC3)C=C2)C(=O)[O-])C=C1C	REAL300018078918	0	57	1.0	-68.98	425.95	11.24	-57.74
CC1=CC=C(C([NH2+]CC2=CC=C(N3CCN(C)CC3)C=C2)C(=O)[O-])C=C1C	REAL300018078918	1	56	0.0	-31.13	421.70	8.82	-22.31
CC1=CC=C(C([NH2+]CC2=CC=C(OC3=CN=CC=N3)C=C2)C(=O)[O-])C=C1C	REAL300018078919	0	48	0.0	-35.18	395.14	8.64	-26.54
CC1=CC=C(C([NH2+]C2CCN(C3=CN=CC=N3)CC2)C(=O)[O-])C=C1C	REAL300018078920	0	49	0.0	-35.73	373.58	7.96	-27.77
CC1=CC=C(C([NH2+]C2CCN(CC3=CC=C(Cl)C=C3)CC2)C(=O)[O-])C=C1C	REAL300018078921	0	54	0.0	-31.18	421.81	11.20	-19.98
CC1=CC=C(C([NH2+]C2CCN(CC3=CC=CC=C3Cl)CC2)C(=O)[O-])C=C1C	REAL300018078922	0	54	0.0	-30.29	420.35	11.13	-19.16
CC1=CC=C(C([NH2+]C2CCN(CC3=CC=CC=N3)CC2)C(=O)[O-])C=C1C	REAL300018078923	0	53	0.0	-32.14	400.38	8.65	-23.49
CC1=CC=C(C([NH2+]CC2=CN(C3=CC=C(F)C=C3)N=C2)C(=O)[O-])C=C1C	REAL300018078924	0	46	0.0	-33.77	379.05	11.43	-22.34
CC1=CC=C(C([NH2+]CC2=CN(C3=CC=C(Cl)C=C3)N=C2)C(=O)[O-])C=C1C	REAL300018078925	0	46	0.0	-33.28	389.36	11.88	-21.40
CC1=CC=C(C([NH2+]CC2=CN(C(C)(C)C)N=C2)C(=O)[O-])C=C1C	REAL300018078926	0	48	0.0	-33.99	375.26	9.93	-24.06
CC1=CC=C(C([NH2+]CC2=CC=C(OCC(F)(F)F)C=C2)C(=O)[O-])C=C1C	REAL300018078927	0	46	0.0	-35.41	384.76	10.84	-24.57
CC1=CC=C(C([NH2+]CC2=CC=C(OCC[NH+]3CCCC3)C=C2)C(=O)[O-])C=C1C	REAL300018078928	0	59	1.0	-65.17	445.59	13.12	-52.05
CC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CC(Cl)=C3)S2)C(=O)[O-])C=C1C	REAL300018078929	0	46	0.0	-34.17	397.08	13.40	-20.77
CC1=CC=C(C(NCC2=CC=C(C3=CC=CC(Cl)=C3)S2)C(=O)[O-])C=C1C	REAL300018078929	1	45	-1.0	-51.87	399.47	12.38	-39.49
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)=CC=C1OCC(F)(F)F	REAL300018078930	0	50	0.0	-35.20	412.05	10.67	-24.53
CC1=CC=C(C([NH2+]CC2=CN=C(N3CCCC3)N=C2)C(=O)[O-])C=C1C	REAL300018078931	0	49	0.0	-34.13	381.50	9.99	-24.14
CC1=CC=C(C([NH2+]CC2=CC=C(OCC3=CC=NC=C3)C=C2)C(=O)[O-])C=C1C	REAL300018078932	0	52	0.0	-36.00	419.98	11.67	-24.33
CC1=CC=C(C([NH2+]CC2=CC=CC(OCC3=CC=CC=N3)=C2)C(=O)[O-])C=C1C	REAL300018078933	0	52	0.0	-32.77	417.84	11.73	-21.04
CC1=CC=C(C([NH2+]CC2=CC=C(OCC[NH+](C)C)C=C2)C(=O)[O-])C=C1C	REAL300018078934	0	55	1.0	-65.42	422.05	11.82	-53.60
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)=C1	REAL300018078935	0	50	0.0	-31.14	396.87	9.58	-21.56
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)C=C1Cl	REAL300018078936	0	43	0.0	-31.23	357.41	9.94	-21.29
CC1=CC=C(C([NH2+]CC2=CC3=CC(Cl)=CC(Cl)=C3OC2)C(=O)[O-])C=C1C	REAL300018078937	0	45	0.0	-34.10	392.70	11.70	-22.40
CC1=CC=C(C(NCC2=CSC(C3=CC=CC=N3)=N2)C(=O)[O-])C=C1C	REAL300018078938	0	43	-1.0	-56.18	373.71	7.95	-48.23
COC1=NC=C(Br)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C)C(C)=C1	REAL300018078939	0	42	0.0	-27.37	359.55	7.49	-19.88
COC1=NC=C(Br)C=C1CNC(C(=O)[O-])C1=CC=C(C)C(C)=C1	REAL300018078939	1	41	-1.0	-47.63	360.81	6.38	-41.25
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C)C(C)=C1	REAL300018078940	0	42	0.0	-27.89	339.54	6.92	-20.97
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC=C(C)C(C)=C1	REAL300018078940	1	41	-1.0	-50.88	339.48	5.77	-45.11
CC1=CC=C(C([NH2+]CC2=CC=C(Br)C=N2)C(=O)[O-])C=C1C	REAL300018078941	0	38	0.0	-27.59	330.12	8.91	-18.68
CC1=CC=C(C(NCC2=CC=C(Br)C=N2)C(=O)[O-])C=C1C	REAL300018078941	1	37	-1.0	-50.82	329.74	7.80	-43.02
CC1=CC=C(C(NCC2=CN=C(N3CCOCC3)S2)C(=O)[O-])C=C1C	REAL300018078942	0	47	-1.0	-51.69	388.55	6.41	-45.28
CC1=CC=C(C([NH2+]CC2=CN=C(N3CCOCC3)S2)C(=O)[O-])C=C1C	REAL300018078942	1	48	0.0	-32.76	387.50	7.46	-25.30
CC1=CC=C(C([NH2+]CC2=CC=CC3=NC=CC=C23)C(=O)[O-])C=C1C	REAL300018078943	0	44	0.0	-32.32	344.53	10.24	-22.08
CC1=CC=C(C([NH2+]CC2=CC=CC(OCC(F)(F)F)=C2)C(=O)[O-])C=C1C	REAL300018078944	0	46	0.0	-35.67	383.42	10.80	-24.87
CC1=CC=C(C([NH2+]CC2=CC=CC3=C2OCCO3)C(=O)[O-])C=C1C	REAL300018078945	0	45	0.0	-33.09	356.69	9.35	-23.74
CC1=CC=C(C(NCC2=CC=CC3=C2OCCO3)C(=O)[O-])C=C1C	REAL300018078945	1	44	-1.0	-54.09	356.40	8.26	-45.83
CC1=CC=C(C([NH2+]CC2=CC=CC3=C2OCCCO3)C(=O)[O-])C=C1C	REAL300018078946	0	48	0.0	-32.53	374.10	10.11	-22.42
CC1=CC=C(C(NCC2=CC=CC3=C2OCCCO3)C(=O)[O-])C=C1C	REAL300018078946	1	47	-1.0	-54.46	373.30	9.06	-45.40
CC1=CC=C(C([NH2+]C2CC(C3=CC=CC(Cl)=C3)C2)C(=O)[O-])C=C1C	REAL300018078947	0	46	0.0	-33.87	369.56	12.29	-21.58
CC1=CC=C(C([NH2+]C2CC(C3=CC=CC(Br)=C3)C2)C(=O)[O-])C=C1C	REAL300018078948	0	46	0.0	-33.86	374.25	12.40	-21.46
CC1=CC=C(C([NH2+]C2CC(C3=CC=CC=C3Cl)C2)C(=O)[O-])C=C1C	REAL300018078949	0	46	0.0	-30.40	367.27	12.22	-18.18
CC1=CC=C(C([NH2+]CC2=CN=C(C3=CC=CC=C3)N=C2)C(=O)[O-])C=C1C	REAL300018078950	0	47	0.0	-34.80	381.04	11.37	-23.43
CC1=CC=C(C(NCC2=CN=C(C3=CC=CC=C3)N=C2)C(=O)[O-])C=C1C	REAL300018078950	1	46	-1.0	-48.83	382.60	10.32	-38.51
CC1=CC=C(C([NH2+]CC2=CN=C(N3CCOCC3)N=C2)C(=O)[O-])C=C1C	REAL300018078951	0	50	0.0	-35.72	391.95	8.52	-27.20
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)=C1	REAL300018078952	0	49	0.0	-29.06	384.74	11.11	-17.95
C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)C=C1	REAL300018078953	0	48	0.0	-32.60	392.44	11.69	-20.91
CC1=CC=C(C([NH2+]CC2=CC(C3=CC=CC=C3)=CS2)C(=O)[O-])C=C1C	REAL300018078954	0	46	0.0	-29.93	378.54	12.70	-17.23
CC1=CC=C(C(NCC2=CC(C3=CC=CC=C3)=CS2)C(=O)[O-])C=C1C	REAL300018078954	1	45	-1.0	-53.91	380.93	11.67	-42.24
CC1=CC=C(C([NH2+]CC2=CC=C(F)C(C3=CC=CS3)=C2)C(=O)[O-])C=C1C	REAL300018078955	0	46	0.0	-34.86	389.21	12.89	-21.97
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C)C(C)=C3)C=NC2=NN1	REAL300018078956	0	44	0.0	-43.72	355.56	8.64	-35.08
CC1=CC=C(C([NH2+]CC2=CC=CC(OC3CCCC3)=C2)C(=O)[O-])C=C1C	REAL300018078957	0	53	0.0	-29.69	408.53	12.36	-17.33
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C)C(C)=C2)S1	REAL300018078958	0	40	-1.0	-47.83	341.63	7.73	-40.10
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)S1	REAL300018078958	1	41	0.0	-30.56	340.69	8.82	-21.74
CC1=CC=C(C(NCC2=CN=C3C=CC=CN23)C(=O)[O-])C=C1C	REAL300018078959	0	41	-1.0	-51.03	340.29	9.47	-41.56
CC1=CC=C(C([NH2+]CC2=CN=C3C=CC=CN23)C(=O)[O-])C=C1C	REAL300018078959	1	42	0.0	-31.67	339.34	10.55	-21.12
CC1=CC=C(C(NCC2=CN=C(N(C)C)S2)C(=O)[O-])C=C1C	REAL300018078960	0	42	-1.0	-50.88	354.79	8.02	-42.86
CC1=CC=C(C([NH2+]CC2=CN=C(N(C)C)S2)C(=O)[O-])C=C1C	REAL300018078960	1	43	0.0	-32.15	355.14	9.14	-23.01
CC1=CC=C(C([NH2+]CC2=CC=CC(OC(C)C)=C2)C(=O)[O-])C=C1C	REAL300018078961	0	49	0.0	-29.85	383.09	10.99	-18.86
CC1=CC=C(C2=NC(CNC(C(=O)[O-])C3=CC=C(C)C(C)=C3)=CS2)C=C1	REAL300018078962	0	47	-1.0	-60.04	400.87	10.61	-49.43
CC1=CC=C(C(NCC2=CSC(C(C)C)=N2)C(=O)[O-])C=C1C	REAL300018078963	0	43	-1.0	-54.08	361.20	8.07	-46.01
CC1=CC=C(C(NCC2=CSC(C3CC3)=N2)C(=O)[O-])C=C1C	REAL300018078964	0	41	-1.0	-52.93	351.32	8.31	-44.62
CC1=CC=C(C([NH2+]CC2=CC=CC(OCC3=CC=CC=C3F)=C2)C(=O)[O-])C=C1C	REAL300018078965	0	53	0.0	-31.13	426.87	13.53	-17.60
CC1=CC=C(C(NCC2=CSC(COC3=CC=CC=C3)=N2)C(=O)[O-])C=C1C	REAL300018078966	0	48	-1.0	-51.73	409.73	9.37	-42.36
CCC1=NC(CNC(C(=O)[O-])C2=CC=C(C)C(C)=C2)=CS1	REAL300018078967	0	40	-1.0	-49.55	341.35	7.54	-42.01
CC1=CC=C(C([NH2+]C(C)CCC2=CC=CC(F)=C2)C(=O)[O-])C=C1C	REAL300018078968	0	48	0.0	-34.82	377.05	12.32	-22.50
CC1=CC=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)=C1	REAL300018078969	0	51	0.0	-32.10	392.04	12.92	-19.18
CC1=CC=C(C([NH2+]C(C)CCC2=CC=CC(C(F)(F)F)=C2)C(=O)[O-])C=C1C	REAL300018078970	0	51	0.0	-34.61	407.48	13.18	-21.43
CC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)C=C1	REAL300018078971	0	51	0.0	-31.59	390.76	12.89	-18.70
CC1=CC=C(C([NH2+]C2CCN(C(C)C3=CC=CC=C3)C2)C(=O)[O-])C=C1C	REAL300018078972	0	54	0.0	-30.43	410.09	10.76	-19.67
CC1=CC=C(C([NH2+]C2CC[NH+](CC3CC3)CC2)C(=O)[O-])C=C1C	REAL300018078973	0	52	1.0	-74.58	380.93	11.58	-63.00
CC1=CC=C(C(NC2CC[NH+](CC3CC3)CC2)C(=O)[O-])C=C1C	REAL300018078973	1	51	0.0	-57.05	377.75	10.54	-46.51
CC1=CC=C(C([NH2+]C2CCN(CC3CC3)CC2)C(=O)[O-])C=C1C	REAL300018078973	1	51	0.0	-30.55	375.08	9.00	-21.55
CC1=CC=C(OCC2=NC(CNC(C(=O)[O-])C3=CC=C(C)C(C)=C3)=CS2)C=C1	REAL300018078974	0	51	-1.0	-51.61	431.14	10.05	-41.56
CC(C)=CCOC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)C=C1	REAL300018078975	0	62	0.0	-34.89	469.90	14.43	-20.46
CC1=CC=C(C(NCC2=CSC(C(C)(C)C)=N2)C(=O)[O-])C=C1C	REAL300018078976	0	46	-1.0	-58.52	381.57	8.64	-49.88
CC1=CC=C(C(NCC2=CSC(C3=CSC=C3)=N2)C(=O)[O-])C=C1C	REAL300018078977	0	41	-1.0	-58.82	370.75	8.82	-50.00
CC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CC(F)=C3)S2)C(=O)[O-])C=C1C	REAL300018078978	0	46	0.0	-35.17	386.76	12.96	-22.21
CC1=CC=C(C(NCC2=CC=C(C3=CC=CC(F)=C3)S2)C(=O)[O-])C=C1C	REAL300018078978	1	45	-1.0	-51.89	388.90	11.99	-39.90
CC1=CC=C(C([NH2+]C2CCN(C3=CC=C(F)C=C3F)CC2)C(=O)[O-])C=C1C	REAL300018078979	0	51	0.0	-31.41	397.99	10.82	-20.59
CC1=CC=C(C([NH2+]CC2=CC3=NC=CN=C3C=C2)C(=O)[O-])C=C1C	REAL300018078980	0	43	0.0	-37.13	347.92	8.49	-28.64
CC1=CC=C(C([NH2+]CC2=CN3C=C(Cl)C=CC3=N2)C(=O)[O-])C=C1C	REAL300018078981	0	42	0.0	-36.94	357.51	11.15	-25.79
CC1=CC=C(C(NCC2=CN3C=C(Cl)C=CC3=N2)C(=O)[O-])C=C1C	REAL300018078981	1	41	-1.0	-50.87	357.00	10.07	-40.80
CC1=CC=C(C(NCC2=CN=C(C(C)(C)C)S2)C(=O)[O-])C=C1C	REAL300018078982	0	46	-1.0	-48.27	380.29	8.80	-39.47
CC1=CC=C(C([NH2+]C2CC[NH+](CC(C)C)CC2)C(=O)[O-])C=C1C	REAL300018078983	0	54	1.0	-73.47	388.38	11.46	-62.01
CC1=CC=C(C(NC2CC[NH+](CC(C)C)CC2)C(=O)[O-])C=C1C	REAL300018078983	1	53	0.0	-55.81	389.55	10.54	-45.27
CC1=CC(CNC(C(=O)[O-])C2=CC=C(C)C(C)=C2)=C(C)S1	REAL300018078984	0	41	-1.0	-49.64	343.62	9.60	-40.04
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)=C(C)S1	REAL300018078984	1	42	0.0	-27.55	339.06	10.56	-16.99
CC1=CC=C(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C)C(C)=C3)S2)C=C1	REAL300018078985	0	49	0.0	-29.12	401.74	13.57	-15.55
CC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC=C(C)C(C)=C3)S2)C=C1	REAL300018078985	1	48	-1.0	-52.47	404.13	12.54	-39.93
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C)C(C)=C1	REAL300018078986	0	43	0.0	-29.37	374.82	10.54	-18.83
COC1=C(Cl)C=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=C(C)C(C)=C1	REAL300018078986	1	42	-1.0	-49.83	377.22	9.55	-40.28
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)C=C1	REAL300018078987	0	45	0.0	-33.26	370.95	10.92	-22.34
CC1=CC=C(C([NH2+]CC2=CC=C(OC3=CC(F)=CC(F)=C3)C=C2)C(=O)[O-])C=C1C	REAL300018078988	0	50	0.0	-32.87	415.33	13.14	-19.73
CCOC1=C(OC)C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)C=C1OC	REAL300018078989	0	54	0.0	-34.86	425.64	10.14	-24.72
CC1=CC=C(C([NH2+]C2CCN(CC3=CC=NC=C3)CC2)C(=O)[O-])C=C1C	REAL300018078990	0	53	0.0	-32.74	399.93	8.92	-23.82
CC1=CC=C(C([NH2+]C2CC[NH+](C(C)(C)C)CC2)C(=O)[O-])C=C1C	REAL300018078991	0	54	1.0	-70.51	377.10	10.71	-59.80
CC1=CC=C(C(NC2CC[NH+](C(C)(C)C)CC2)C(=O)[O-])C=C1C	REAL300018078991	1	53	0.0	-53.87	379.92	9.81	-44.06
CC1=CC=C(C([NH2+]C2CCN(C(C)(C)C)CC2)C(=O)[O-])C=C1C	REAL300018078991	1	53	0.0	-30.18	375.49	8.59	-21.59
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)=CC=C1SC	REAL300018078992	0	47	0.0	-32.66	380.79	10.43	-22.23
CCC(C)OC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)=CC=C1OC	REAL300018078993	0	56	0.0	-32.66	431.16	11.62	-21.04
C=C(C)COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)=CC=C1OC	REAL300018078994	0	54	0.0	-33.43	424.46	11.55	-21.88
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)C=C1OCCC(C)C	REAL300018078995	0	59	0.0	-32.65	453.05	12.31	-20.34
CC1=CC=C(C([NH2+]C2CCN(CCN3CCOCC3)CC2)C(=O)[O-])C=C1C	REAL300018078996	0	60	0.0	-31.04	433.78	6.05	-24.99
CCOCC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C)C(C)=C2)=CC=C1OC	REAL300018078997	0	53	0.0	-33.42	415.47	10.30	-23.12
CC1=CC=C(C(NCC2=CC(C3=CC=CC=C3)=NN2)C(=O)[O-])C=C1C	REAL300018078998	0	45	-1.0	-47.86	372.70	8.98	-38.88
CC1=CC=C(C([NH2+]CC2=CC(C3=CC=CC=C3)=NN2)C(=O)[O-])C=C1C	REAL300018078998	1	46	0.0	-33.68	371.90	10.04	-23.64
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C)C(C)=C1	REAL300018078999	0	51	0.0	-33.93	387.88	12.86	-21.07
CC1=CC=C(C(NCC2=CN(C3=CC=CC=C3)N=N2)C(=O)[O-])C=C1C	REAL300018079000	0	44	-1.0	-63.03	367.75	8.92	-54.11
COC1=CC=C(C([NH2+]CC2=CC=C(C)C(F)=C2)C(=O)[O-])C=C1Cl	REAL300018079928	0	40	0.0	-36.61	347.62	9.50	-27.11
COC1=CC=C(C([NH2+]C(C)CCC=C(C)C)C(=O)[O-])C=C1Cl	REAL300018079930	0	46	0.0	-31.70	368.18	9.82	-21.88
COC1=CC=C(C([NH2+]C2CC(C)(C)CC(C)(C)C2)C(=O)[O-])C=C1Cl	REAL300018079931	0	52	0.0	-33.95	390.03	10.06	-23.89
COC1=CC=C(C([NH2+]C(C)CCC2=CNC3=CC=CC=C23)C(=O)[O-])C=C1Cl	REAL300018079932	0	50	0.0	-36.21	405.38	10.88	-25.33
COC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])C=C1Cl	REAL300018079933	0	44	0.0	-35.14	388.29	11.41	-23.73
COC1=CC=C(C([NH2+]CC2=CC3=CC=CC=C3S2)C(=O)[O-])C=C1Cl	REAL300018079934	0	40	0.0	-34.73	356.37	10.27	-24.46
COC1=CC=C(C([NH2+]CC2=CC=C(OC(C)C)C=C2)C(=O)[O-])C=C1Cl	REAL300018079935	0	47	0.0	-34.40	388.87	9.61	-24.79
COC1=CC=C(C([NH2+]CC2=CC=C(F)C(C)=C2)C(=O)[O-])C=C1Cl	REAL300018079936	0	40	0.0	-34.76	347.63	9.49	-25.27
COC1=CC=C(C([NH2+]CC2=C3NC=CC3=CC=C2)C(=O)[O-])C=C1Cl	REAL300018079937	0	41	0.0	-33.10	352.28	8.79	-24.31
COC1=CC=C(C(NCC2=CSC([N+](=O)[O-])=C2)C(=O)[O-])C=C1Cl	REAL300018079938	0	35	-1.0	-41.66	340.59	7.47	-34.19
COC1=CC=C(C([NH2+]CC2=CSC([N+](=O)[O-])=C2)C(=O)[O-])C=C1Cl	REAL300018079938	1	36	0.0	-44.47	340.96	8.59	-35.88
COC1=CC=C(C([NH2+]C2CC(C)CC(C)C2)C(=O)[O-])C=C1Cl	REAL300018079939	0	46	0.0	-33.69	360.69	9.35	-24.34
COC1=CC=C(C([NH2+]CC2=CC=C(CC(C)C)C=C2)C(=O)[O-])C=C1Cl	REAL300018079940	0	49	0.0	-31.37	400.18	11.42	-19.95
COC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=C(C)C=C3)=C2)C(=O)[O-])C=C1Cl	REAL300018079941	0	50	0.0	-34.93	416.52	12.87	-22.06
COC1=CC=C(C([NH2+]CC2=CC(C)=CC(C)=C2)C(=O)[O-])C=C1Cl	REAL300018079942	0	43	0.0	-32.08	363.74	10.11	-21.97
COC1=CC=C(C([NH2+]CC2=CC=C(OC)C([N+](=O)[O-])=C2)C(=O)[O-])C=C1Cl	REAL300018079943	0	43	0.0	-49.00	376.43	9.53	-39.47
COC1=CC=C(C(NCC2=CC=C(OC)C([N+](=O)[O-])=C2)C(=O)[O-])C=C1Cl	REAL300018079943	1	42	-1.0	-58.00	376.17	8.50	-49.50
COC1=CC=C(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2)C(=O)[O-])C=C1Cl	REAL300018079944	0	37	0.0	-34.43	354.38	9.80	-24.63
COC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=CC=C3C)=C2)C(=O)[O-])C=C1Cl	REAL300018079945	0	50	0.0	-32.02	415.04	12.81	-19.21
COC1=CC=C(C([NH2+]CC2=CC=CC(OC(F)F)=C2)C(=O)[O-])C=C1Cl	REAL300018079946	0	41	0.0	-35.01	360.17	8.37	-26.64
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(Cl)=C2)C=C1OCC	REAL300018079947	0	51	0.0	-36.28	421.44	9.76	-26.52
COC1=CC=C(C(NCC2=NC=CS2)C(=O)[O-])C=C1Cl	REAL300018079948	0	32	-1.0	-52.97	306.52	4.94	-48.03
COC1=CC=C(C([NH2+]C2CCC(C(C)C)CC2)C(=O)[O-])C=C1Cl	REAL300018079949	0	49	0.0	-28.78	368.51	10.08	-18.70
COC1=CC=C(C([NH2+]CC2=CN=CN=C2)C(=O)[O-])C=C1Cl	REAL300018079950	0	35	0.0	-35.83	308.61	6.74	-29.09
COC1=CC=C(C(NCC2=CN=CN=C2)C(=O)[O-])C=C1Cl	REAL300018079950	1	34	-1.0	-44.37	310.19	5.68	-38.69
COC1=CC=C(C([NH2+]CC2=CC=C3OC(F)(F)OC3=C2)C(=O)[O-])C=C1Cl	REAL300018079951	0	40	0.0	-40.66	359.20	7.86	-32.80
COC1=CC=C(C([NH2+]CC2=CC=NC3=CC=CC=C23)C(=O)[O-])C=C1Cl	REAL300018079952	0	42	0.0	-34.85	357.35	9.04	-25.81
COC1=CC=C(C([NH2+]CC2=CC=CC(OC(F)(F)F)=C2)C(=O)[O-])C=C1Cl	REAL300018079953	0	41	0.0	-32.39	364.98	8.53	-23.86
COC1=CC=C(C([NH2+]CC2=CC=C(S(C)(=O)=O)C=C2)C(=O)[O-])C=C1Cl	REAL300018079954	0	43	0.0	-41.80	380.29	6.28	-35.52
COC1=CC=C(C([NH2+]C(C)CCOCC2=CC=CC=C2)C(=O)[O-])C=C1Cl	REAL300018079955	0	50	0.0	-32.87	410.50	10.14	-22.73
COC1=CC=C(C([NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)C(=O)[O-])C=C1Cl	REAL300018079956	0	44	0.0	-36.47	374.51	10.80	-25.67
COC1=CC=C(C([NH2+]C(C)CCCC(C)C)C(=O)[O-])C=C1Cl	REAL300018079957	0	48	0.0	-32.22	378.40	9.94	-22.28
CCCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(Cl)=C1	REAL300018079958	0	45	0.0	-31.55	346.01	9.07	-22.48
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(OC)C(Cl)=C2)S1	REAL300018079959	0	39	-1.0	-48.42	355.33	8.48	-39.94
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(Cl)=C2)S1	REAL300018079959	1	40	0.0	-29.41	353.20	9.44	-19.97
COC1=CC=C(C([NH2+]CC2=CCCOC2)C(=O)[O-])C=C1Cl	REAL300018079960	0	39	0.0	-32.77	325.96	6.55	-26.22
COC1=CC=C(C(NCC2=NC3=CC=CC=C3N2C)C(=O)[O-])C=C1Cl	REAL300018079961	0	42	-1.0	-58.98	368.15	8.15	-50.83
COC1=CC=C(C([NH2+]CC2=CC=C3OCCC3=C2)C(=O)[O-])C=C1Cl	REAL300018079962	0	42	0.0	-35.71	356.81	8.63	-27.08
COC1=CC=C(C([NH2+]CC2=CSC(Br)=C2)C(=O)[O-])C=C1Cl	REAL300018079963	0	34	0.0	-34.55	331.26	8.44	-26.11
COC1=CC=C(C(NCC2=CSC(Br)=C2)C(=O)[O-])C=C1Cl	REAL300018079963	1	33	-1.0	-44.46	332.21	7.35	-37.11
COC1=CC=C(C([NH2+]CC2=CC=C(N3CCCC3)N=C2)C(=O)[O-])C=C1Cl	REAL300018079964	0	48	0.0	-34.08	394.86	8.70	-25.38
COC1=CC=C(C([NH2+]CC2=CC=CC(NS(C)(=O)=O)=C2)C(=O)[O-])C=C1Cl	REAL300018079965	0	45	0.0	-41.75	394.50	5.50	-36.25
COC1=CC=C(C(NCC2=CN=CS2)C(=O)[O-])C=C1Cl	REAL300018079966	0	32	-1.0	-43.68	305.15	4.96	-38.72
COC1=CC=C(C([NH2+]CC2=C3C=CNC3=CC=C2)C(=O)[O-])C=C1Cl	REAL300018079967	0	41	0.0	-31.89	350.77	8.78	-23.11
COC1=CC=C(C([NH2+]CC2=CN=CN2C)C(=O)[O-])C=C1Cl	REAL300018079968	0	37	0.0	-32.11	319.13	7.87	-24.24
COC1=CC=C(C(NCC2=CN=CN2C)C(=O)[O-])C=C1Cl	REAL300018079968	1	36	-1.0	-53.10	321.90	6.93	-46.17
COC1=CC=C(C([NH2+]CC2=CC=C3C=CNC3=C2)C(=O)[O-])C=C1Cl	REAL300018079969	0	41	0.0	-34.76	350.35	8.76	-26.00
COC1=CC=C(C([NH2+]CC2=CC(C)=NN2C)C(=O)[O-])C=C1Cl	REAL300018079970	0	40	0.0	-35.36	342.16	6.91	-28.45
COC1=CC=C(C(NCC2=CC(C)=NN2C)C(=O)[O-])C=C1Cl	REAL300018079970	1	39	-1.0	-49.97	344.55	5.89	-44.08
COC1=CC=C(C([NH2+]C(C)CC2=CC=CS2)C(=O)[O-])C=C1Cl	REAL300018079971	0	40	0.0	-32.15	344.63	9.19	-22.96
COC1=CC=C(C([NH2+]CC2=CC=CC3=C2OC(F)(F)O3)C(=O)[O-])C=C1Cl	REAL300018079972	0	40	0.0	-41.70	359.17	7.85	-33.85
COC1=CC=C(C(NCC2=CC=CC3=C2OC(F)(F)O3)C(=O)[O-])C=C1Cl	REAL300018079972	1	39	-1.0	-54.05	359.98	6.80	-47.25
COC1=CC=C(C([NH2+]CC2=CC=C3OC(C)(C)CCC3=C2)C(=O)[O-])C=C1Cl	REAL300018079973	0	51	0.0	-34.90	411.55	10.61	-24.29
COC1=CC=C(C([NH2+]C(C)CC(C)(C)C2=CC=CC=C2)C(=O)[O-])C=C1Cl	REAL300018079974	0	52	0.0	-30.14	393.95	11.81	-18.33
COC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=CN=C3)=C2)C(=O)[O-])C=C1Cl	REAL300018079975	0	46	0.0	-34.30	388.21	10.37	-23.93
COC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)C(=O)[O-])C=C1Cl	REAL300018079976	0	46	0.0	-36.36	388.40	10.39	-25.97
COC1=CC=C(C(NCC2=CSC=N2)C(=O)[O-])C=C1Cl	REAL300018079977	0	32	-1.0	-48.87	306.35	4.80	-44.07
COC1=CC=C(C([NH2+]CC2=CC=C(OC3=CN=CC=N3)C=C2)C(=O)[O-])C=C1Cl	REAL300018079978	0	46	0.0	-37.91	402.34	7.29	-30.62
COC1=CC=C(C([NH2+]C2CCN(C3=CN=CC=N3)CC2)C(=O)[O-])C=C1Cl	REAL300018079979	0	47	0.0	-37.05	379.39	6.56	-30.49
COC1=CC=C(C([NH2+]C2CCN(CC3=CC=CC=N3)CC2)C(=O)[O-])C=C1Cl	REAL300018079980	0	51	0.0	-32.96	406.18	7.25	-25.71
COC1=CC=C(C([NH2+]CC2=CN(C3=CC=C(F)C=C3)N=C2)C(=O)[O-])C=C1Cl	REAL300018079981	0	44	0.0	-35.32	384.23	10.01	-25.31
COC1=CC=C(C(NCC2=CN(C3=CC=C(F)C=C3)N=C2)C(=O)[O-])C=C1Cl	REAL300018079981	1	43	-1.0	-48.67	387.19	9.04	-39.63
COC1=CC=C(C([NH2+]CC2=CN(C(C)(C)C)N=C2)C(=O)[O-])C=C1Cl	REAL300018079982	0	46	0.0	-36.36	382.36	8.58	-27.78
COC1=CC=C(C(NCC2=CN(C(C)(C)C)N=C2)C(=O)[O-])C=C1Cl	REAL300018079982	1	45	-1.0	-47.87	383.31	7.49	-40.38
COC1=CC=C(C([NH2+]CC2=CC=NN2C)C(=O)[O-])C=C1Cl	REAL300018079983	0	37	0.0	-33.07	319.38	6.29	-26.78
COC1=CC=C(C(NCC2=CC=NN2C)C(=O)[O-])C=C1Cl	REAL300018079983	1	36	-1.0	-45.27	321.03	5.27	-40.00
COC1=CC=C(C([NH2+]CC2=CN=C(N3CCCC3)N=C2)C(=O)[O-])C=C1Cl	REAL300018079984	0	47	0.0	-37.21	389.93	8.67	-28.54
COC1=CC=C(C(NCC2=CN=C(N3CCCC3)N=C2)C(=O)[O-])C=C1Cl	REAL300018079984	1	46	-1.0	-48.07	390.99	7.62	-40.45
COC1=CC=C(C([NH2+]CC2=CC=C(OCC[NH+](C)C)C=C2)C(=O)[O-])C=C1Cl	REAL300018079985	0	53	1.0	-70.24	429.15	10.47	-59.77
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(Cl)=C2)=C1	REAL300018079986	0	48	0.0	-33.61	405.89	8.29	-25.32
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(Cl)=C2)C=C1Cl	REAL300018079987	0	41	0.0	-33.96	366.43	8.64	-25.32
COC1=CC=C(C(NCC2=CSC(C3=CC=CC=N3)=N2)C(=O)[O-])C=C1Cl	REAL300018079988	0	41	-1.0	-60.04	379.73	6.61	-53.43
COC1=CC=C(C([NH2+]CC2=CC=CN=C2OC)C(=O)[O-])C=C1Cl	REAL300018079989	0	40	0.0	-30.26	346.65	5.56	-24.70
COC1=CC=C(C(NCC2=CC=CN=C2OC)C(=O)[O-])C=C1Cl	REAL300018079989	1	39	-1.0	-47.00	346.58	4.43	-42.57
COC1=CC=C(C([NH2+]CC2=CC=C(Br)C=N2)C(=O)[O-])C=C1Cl	REAL300018079990	0	36	0.0	-29.40	337.22	7.56	-21.84
COC1=CC=C(C(NCC2=CC=C(Br)C=N2)C(=O)[O-])C=C1Cl	REAL300018079990	1	35	-1.0	-48.23	335.76	6.45	-41.78
COC1=CC=C(C(NCC2=CN=C(N3CCOCC3)S2)C(=O)[O-])C=C1Cl	REAL300018079991	0	45	-1.0	-48.29	395.65	5.06	-43.23
COC1=CC=C(C([NH2+]CC2=CC=CC3=NC=CC=C23)C(=O)[O-])C=C1Cl	REAL300018079992	0	42	0.0	-35.08	353.66	8.96	-26.12
COC1=CC=C(C(NCC2=CN=C(C)S2)C(=O)[O-])C=C1Cl	REAL300018079993	0	35	-1.0	-44.61	327.25	5.62	-38.99
COC1=CC=C(C([NH2+]CC2=CC=CC3=C2OCCO3)C(=O)[O-])C=C1Cl	REAL300018079994	0	43	0.0	-29.63	361.89	7.95	-21.68
COC1=CC=C(C(NCC2=CC=CC3=C2OCCO3)C(=O)[O-])C=C1Cl	REAL300018079994	1	42	-1.0	-52.10	363.64	6.87	-45.23
COC1=CC=C(C([NH2+]CC2=CC=CC3=C2OCCCO3)C(=O)[O-])C=C1Cl	REAL300018079995	0	46	0.0	-35.77	382.53	8.77	-27.00
COC1=CC=C(C(NCC2=CC=CC3=C2OCCCO3)C(=O)[O-])C=C1Cl	REAL300018079995	1	45	-1.0	-53.91	383.58	7.76	-46.15
COC1=CC=C(C([NH2+]C2CC(C3=CC=CC(Cl)=C3)C2)C(=O)[O-])C=C1Cl	REAL300018079996	0	44	0.0	-36.87	376.67	10.93	-25.94
COC1=CC=C(C([NH2+]C2CC(C3=CC=CC=C3Cl)C2)C(=O)[O-])C=C1Cl	REAL300018079997	0	44	0.0	-33.32	373.69	10.82	-22.50
COC1=CC=C(C([NH2+]CC2=CN=C(C3=CC=CC=C3)N=C2)C(=O)[O-])C=C1Cl	REAL300018079998	0	45	0.0	-37.42	388.14	10.01	-27.41
COC1=CC=C(C(NCC2=CN=C(C3=CC=CC=C3)N=C2)C(=O)[O-])C=C1Cl	REAL300018079998	1	44	-1.0	-50.55	391.11	9.05	-41.50
COC1=CC=C(C([NH2+]CC2=CN=C(N3CCOCC3)N=C2)C(=O)[O-])C=C1Cl	REAL300018079999	0	48	0.0	-38.15	399.08	7.17	-30.98
COC1=CC=C(C(NCC2=CN=C(N3CCOCC3)N=C2)C(=O)[O-])C=C1Cl	REAL300018079999	1	47	-1.0	-47.81	399.87	6.17	-41.64
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(Cl)=C2)=C1	REAL300018080000	0	47	0.0	-31.67	393.76	9.82	-21.85
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C)=C2C)C=C1F	REAL300018080959	0	42	0.0	-33.35	332.59	10.69	-22.66
CC1=CC=CC(C([NH2+]C2CC(C)(C)CC(C)(C)C2)C(=O)[O-])=C1C	REAL300018080961	0	54	0.0	-30.95	374.02	11.25	-19.70
CC1=CC=CC(C([NH2+]C2CCC3=CC(Br)=CC=C3C2)C(=O)[O-])=C1C	REAL300018080962	0	46	0.0	-34.80	364.29	12.17	-22.63
CC1=CC=CC(C([NH2+]C(C)CCC2=CNC3=CC=CC=C23)C(=O)[O-])=C1C	REAL300018080963	0	52	0.0	-31.88	389.54	11.87	-20.01
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C)=C2C)C(Cl)=C1OC	REAL300018080964	0	47	0.0	-27.63	380.48	9.76	-17.87
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(C)=C2C)C(Cl)=C1OC	REAL300018080964	1	46	-1.0	-50.22	378.32	8.78	-41.44
CC1=CC=CC(C(NCC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])=C1C	REAL300018080965	0	45	-1.0	-47.48	373.03	11.56	-35.92
CC1=CC=CC(C([NH2+]CC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])=C1C	REAL300018080965	1	46	0.0	-30.91	373.24	12.60	-18.31
CC1=CC=CC(C([NH2+]CC2=CC3=CC=CC=C3S2)C(=O)[O-])=C1C	REAL300018080966	0	42	0.0	-32.38	343.27	11.51	-20.87
CC1=CC=CC(C(NCC2=CC3=CC=CC=C3S2)C(=O)[O-])=C1C	REAL300018080966	1	41	-1.0	-47.49	341.86	10.59	-36.90
CC1=CC=CC(C([NH2+]CC2=CC=C(OC(C)C)C=C2)C(=O)[O-])=C1C	REAL300018080967	0	49	0.0	-31.81	375.45	10.90	-20.91
CCCCCCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C)=C2C)C=C1	REAL300018080968	0	61	0.0	-30.73	462.22	14.12	-16.61
CC1=CC=CC(C([NH2+]CC(C)CC2=CC=C(C(C)(C)C)C=C2)C(=O)[O-])=C1C	REAL300018080969	0	60	0.0	-31.42	438.84	14.35	-17.07
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C)=C2C)=CC=C1F	REAL300018080970	0	42	0.0	-31.71	332.59	10.68	-21.03
CC1=CC=CC(C([NH2+]CC2=C3NC=CC3=CC=C2)C(=O)[O-])=C1C	REAL300018080971	0	43	0.0	-29.32	335.60	9.94	-19.38
CC1=CC=CC(C(NCC2=CSC([N+](=O)[O-])=C2)C(=O)[O-])=C1C	REAL300018080972	0	37	-1.0	-47.74	325.69	8.74	-39.00
CC1=CC=CC(C([NH2+]CC2=CC=C(CC(C)C)C=C2)C(=O)[O-])=C1C	REAL300018080973	0	51	0.0	-29.31	387.07	12.66	-16.65
CC1=CC=C(C2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC(C)=C3C)=C2)C=C1	REAL300018080974	0	52	0.0	-31.92	401.49	14.06	-17.86
COC1=CC=C(Br)C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C)=C2C)=C1	REAL300018080975	0	43	0.0	-26.41	351.08	9.93	-16.48
COC1=CC=C(Br)C(CNC(C(=O)[O-])C2=CC=CC(C)=C2C)=C1	REAL300018080975	1	42	-1.0	-48.31	349.27	8.78	-39.53
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C)=C2C)C=C1[N+](=O)[O-]	REAL300018080976	0	45	0.0	-44.09	359.11	10.63	-33.46
CC1=CC=CC(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2)C(=O)[O-])=C1C	REAL300018080977	0	39	0.0	-30.90	339.35	10.99	-19.91
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(C)=C2C)=C1	REAL300018080978	0	52	0.0	-29.99	401.95	14.06	-15.93
CC1=CC=CC(C([NH2+]CC2=CC=CC(OC(F)F)=C2)C(=O)[O-])=C1C	REAL300018080979	0	43	0.0	-33.29	342.62	9.54	-23.75
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C)=C2C)C=C1OCC	REAL300018080980	0	53	0.0	-33.36	405.82	10.99	-22.37
CC1=CC=CC(C([NH2+]C2CCC(C(C)C)CC2)C(=O)[O-])=C1C	REAL300018080981	0	51	0.0	-31.09	359.17	11.10	-19.99
CC1=CC=CC(C([NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)C(=O)[O-])=C1C	REAL300018080982	0	42	0.0	-36.02	355.26	11.37	-24.65
CC1=CC=CC(C([NH2+]CC2=CC=C(F)C=C2Br)C(=O)[O-])=C1C	REAL300018080983	0	39	0.0	-25.32	328.57	10.60	-14.72
CC1=CC=CC(C(NCC2=CC=C(F)C=C2Br)C(=O)[O-])=C1C	REAL300018080983	1	38	-1.0	-46.08	328.51	9.59	-36.49
CC1=CC=CC(C([NH2+]CC2=CC=C3OC(F)(F)OC3=C2)C(=O)[O-])=C1C	REAL300018080984	0	42	0.0	-32.84	342.97	9.06	-23.78
CC1=CC=CC(C([NH2+]CC2=CC=NC3=CC=CC=C23)C(=O)[O-])=C1C	REAL300018080985	0	44	0.0	-31.24	342.32	10.24	-21.00
CC1=CC=CC(C([NH2+]CC2=CC=CC(OC(F)(F)F)=C2)C(=O)[O-])=C1C	REAL300018080986	0	43	0.0	-32.70	349.37	9.75	-22.95
CC1=CC=CC(C([NH2+]CC2=CC=C(S(C)(=O)=O)C=C2)C(=O)[O-])=C1C	REAL300018080987	0	45	0.0	-39.13	366.87	7.57	-31.56
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C)=C2C)C=C1	REAL300018080988	0	53	0.0	-32.78	414.09	13.04	-19.74
CC1=CC=CC(C([NH2+]C(C)CCOCC2=CC=CC=C2)C(=O)[O-])=C1C	REAL300018080989	0	52	0.0	-31.84	397.03	11.42	-20.42
CC1=CC=CC(C([NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)C(=O)[O-])=C1C	REAL300018080990	0	46	0.0	-32.39	364.93	12.12	-20.27
CC1=CC=CC(C([NH2+]CC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)C(=O)[O-])=C1C	REAL300018080991	0	49	0.0	-31.24	394.53	13.83	-17.41
CC1=CC=CC(C([NH2+]CC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)C(=O)[O-])=C1C	REAL300018080992	0	49	0.0	-32.17	396.81	13.90	-18.27
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(C)=C2C)S1	REAL300018080993	0	42	0.0	-27.63	339.77	10.73	-16.90
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(C)=C2C)S1	REAL300018080993	1	41	-1.0	-47.25	338.80	9.66	-37.59
CC1=CC=CC(C(NCC2=NC3=CC=CC=C3N2C)C(=O)[O-])=C1C	REAL300018080994	0	44	-1.0	-59.24	350.94	9.35	-49.89
CC1=CC=CC(C([NH2+]CC2=CC=C3OCCC3=C2)C(=O)[O-])=C1C	REAL300018080995	0	44	0.0	-31.82	340.14	9.78	-22.04
CC1=CC=CC(C([NH2+]CC2=CSC(Br)=C2)C(=O)[O-])=C1C	REAL300018080996	0	36	0.0	-29.26	317.54	9.67	-19.59
CC1=CC=CC(C([NH2+]CC2=CC=C(N3CCCC3)N=C2)C(=O)[O-])=C1C	REAL300018080997	0	50	0.0	-31.30	380.10	9.96	-21.34
CC1=CC=CC(C([NH2+]CC2=CC=CC(NS(C)(=O)=O)=C2)C(=O)[O-])=C1C	REAL300018080998	0	47	0.0	-38.64	379.75	6.76	-31.88
CC1=CC=CC(C([NH2+]CC2=C3C=CNC3=CC=C2)C(=O)[O-])=C1C	REAL300018080999	0	43	0.0	-29.18	337.06	10.00	-19.18
CC1=CC=CC(C([NH2+]CC2=CC=C3C=CNC3=C2)C(=O)[O-])=C1C	REAL300018081000	0	43	0.0	-32.44	337.23	9.99	-22.45
COC1=CC=C(C([NH2+]CC2=CC=C(C)C(F)=C2)C(=O)[O-])C=C1F	REAL300018082027	0	40	0.0	-37.93	337.82	9.03	-28.90
COC1=CC=C(C([NH2+]C(C)CCC=C(C)C)C(=O)[O-])C=C1F	REAL300018082029	0	46	0.0	-33.46	359.66	9.38	-24.08
COC1=CC=C(C([NH2+]C2CC(C)(C)CC(C)(C)C2)C(=O)[O-])C=C1F	REAL300018082030	0	52	0.0	-35.24	380.23	9.58	-25.66
COC1=CC=C(C([NH2+]C(C)CCC2=CNC3=CC=CC=C23)C(=O)[O-])C=C1F	REAL300018082031	0	50	0.0	-37.31	395.57	10.40	-26.91
COC1=CC=C(C([NH2+]CC2=CC=C(OC)C(OC)=C2Cl)C(=O)[O-])C=C1F	REAL300018082032	0	45	0.0	-30.21	383.80	8.03	-22.18
COC1=CC=C(C(NCC2=CC=C(OC)C(OC)=C2Cl)C(=O)[O-])C=C1F	REAL300018082032	1	44	-1.0	-53.54	387.26	7.02	-46.52
COC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])C=C1F	REAL300018082033	0	44	0.0	-36.41	378.49	10.94	-25.47
COC1=CC=C(C(NCC2=CC3=CC=CC=C3S2)C(=O)[O-])C=C1F	REAL300018082034	0	39	-1.0	-50.83	349.30	8.85	-41.98
COC1=CC=C(C([NH2+]CC2=CC3=CC=CC=C3S2)C(=O)[O-])C=C1F	REAL300018082034	1	40	0.0	-36.16	346.57	9.79	-26.37
COC1=CC=C(C([NH2+]CC2=CC=C(OC(C)C)C=C2)C(=O)[O-])C=C1F	REAL300018082035	0	47	0.0	-35.67	379.06	9.13	-26.54
COC1=CC=C(C([NH2+]CC(C)CC2=CC=C(C(C)(C)C)C=C2)C(=O)[O-])C=C1F	REAL300018082036	0	58	0.0	-33.93	442.78	12.65	-21.28
COC1=CC=C(C([NH2+]CC2=CC=C(F)C(C)=C2)C(=O)[O-])C=C1F	REAL300018082037	0	40	0.0	-36.12	337.83	9.02	-27.10
COC1=CC=C(C([NH2+]CC2=C3NC=CC3=CC=C2)C(=O)[O-])C=C1F	REAL300018082038	0	41	0.0	-34.34	342.47	8.31	-26.03
COC1=CC=C(C(NCC2=CSC([N+](=O)[O-])=C2)C(=O)[O-])C=C1F	REAL300018082039	0	35	-1.0	-42.05	330.79	6.99	-35.06
COC1=CC=C(C([NH2+]CC2=CSC([N+](=O)[O-])=C2)C(=O)[O-])C=C1F	REAL300018082039	1	36	0.0	-45.80	331.16	8.11	-37.69
COC1=CC=C(C([NH2+]C2CC(C)CC(C)C2)C(=O)[O-])C=C1F	REAL300018082040	0	46	0.0	-34.94	350.88	8.87	-26.07
COC1=CC=C(C([NH2+]CC2=CC=C(CC(C)C)C=C2)C(=O)[O-])C=C1F	REAL300018082041	0	49	0.0	-33.40	392.30	11.00	-22.40
COC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=C(C)C=C3)=C2)C(=O)[O-])C=C1F	REAL300018082042	0	50	0.0	-35.47	404.80	12.34	-23.13
COC1=CC=C(C([NH2+]CC2=CC(C)=CC(C)=C2)C(=O)[O-])C=C1F	REAL300018082043	0	43	0.0	-32.89	352.62	9.61	-23.28
COC1=CC=C(Br)C(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C1	REAL300018082044	0	40	-1.0	-46.59	354.34	7.03	-39.56
COC1=CC=C(Br)C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C1	REAL300018082044	1	41	0.0	-28.99	354.70	8.15	-20.84
COC1=CC=C(C([NH2+]CC2=CC=C(OC)C([N+](=O)[O-])=C2)C(=O)[O-])C=C1F	REAL300018082045	0	43	0.0	-50.49	366.63	9.05	-41.44
COC1=CC=C(C(NCC2=CC=C(OC)C([N+](=O)[O-])=C2)C(=O)[O-])C=C1F	REAL300018082045	1	42	-1.0	-59.49	367.67	8.02	-51.47
COC1=CC=C(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2)C(=O)[O-])C=C1F	REAL300018082046	0	37	0.0	-35.55	343.25	9.28	-26.27
COC1=CC=C(C(NCC2=CC(Cl)=CC(Cl)=C2)C(=O)[O-])C=C1F	REAL300018082046	1	36	-1.0	-41.82	344.05	8.24	-33.58
COC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=CC=C3C)=C2)C(=O)[O-])C=C1F	REAL300018082047	0	50	0.0	-33.27	405.23	12.34	-20.93
COC1=CC=C(C([NH2+]CC2=CC=CC(OC(F)F)=C2)C(=O)[O-])C=C1F	REAL300018082048	0	41	0.0	-35.66	348.44	7.84	-27.82
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=C1OCC	REAL300018082049	0	51	0.0	-38.40	413.56	9.35	-29.05
COC1=CC=C(C([NH2+]C2CCC(C(C)C)CC2)C(=O)[O-])C=C1F	REAL300018082050	0	49	0.0	-29.87	358.70	9.61	-20.26
COC1=CC=C(C([NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)C(=O)[O-])C=C1F	REAL300018082051	0	40	0.0	-36.45	363.00	9.73	-26.72
COC1=CC=C(C(NCC2=CC=C(F)C=C2Br)C(=O)[O-])C=C1F	REAL300018082052	0	36	-1.0	-46.77	334.00	7.80	-38.97
COC1=CC=C(C([NH2+]CC2=CC=C(F)C=C2Br)C(=O)[O-])C=C1F	REAL300018082052	1	37	0.0	-34.91	328.67	8.78	-26.13
COC1=CC=C(C([NH2+]CC2=CC=C3OC(F)(F)OC3=C2)C(=O)[O-])C=C1F	REAL300018082053	0	40	0.0	-42.02	349.40	7.38	-34.64
COC1=CC=C(C(NCC2=CC=C3OC(F)(F)OC3=C2)C(=O)[O-])C=C1F	REAL300018082053	1	39	-1.0	-44.27	351.77	6.36	-37.91
COC1=CC=C(C([NH2+]CC2=CC=NC3=CC=CC=C23)C(=O)[O-])C=C1F	REAL300018082054	0	42	0.0	-36.27	347.54	8.57	-27.70
COC1=CC=C(C([NH2+]CC2=CC=CC(OC(F)(F)F)=C2)C(=O)[O-])C=C1F	REAL300018082055	0	41	0.0	-34.39	357.10	8.11	-26.28
COC1=CC=C(C([NH2+]CC2=CC=C(S(C)(=O)=O)C=C2)C(=O)[O-])C=C1F	REAL300018082056	0	43	0.0	-43.04	370.48	5.80	-37.24
COC1=CC=C(C(NCC2=CC=C(S(C)(=O)=O)C=C2)C(=O)[O-])C=C1F	REAL300018082056	1	42	-1.0	-54.25	371.30	4.76	-49.49
COC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CC=C3OC)C=C2)C(=O)[O-])C=C1F	REAL300018082057	0	51	0.0	-37.04	419.31	11.38	-25.66
COC1=CC=C(C([NH2+]C(C)CCOCC2=CC=CC=C2)C(=O)[O-])C=C1F	REAL300018082058	0	50	0.0	-33.98	400.69	9.67	-24.31
COC1=CC=C(C([NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)C(=O)[O-])C=C1F	REAL300018082059	0	44	0.0	-38.08	366.75	10.38	-27.70
COC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)C(=O)[O-])C=C1F	REAL300018082060	0	47	0.0	-36.36	402.04	12.25	-24.11
COC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)C(=O)[O-])C=C1F	REAL300018082061	0	47	0.0	-36.46	402.04	12.24	-24.22
COC1=CC=C(C([NH2+]C(C)CCCC(C)C)C(=O)[O-])C=C1F	REAL300018082062	0	48	0.0	-33.34	368.59	9.47	-23.87
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)S1	REAL300018082063	0	39	-1.0	-49.06	345.53	7.99	-41.07
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)S1	REAL300018082063	1	40	0.0	-30.60	343.40	8.97	-21.63
COC1=CC=C(C(NCC2=NC3=CC=CC=C3N2C)C(=O)[O-])C=C1F	REAL300018082064	0	42	-1.0	-59.91	358.35	7.67	-52.24
COC1=CC=C(C([NH2+]CC2=CC=C3OCCC3=C2)C(=O)[O-])C=C1F	REAL300018082065	0	42	0.0	-37.00	347.00	8.15	-28.85
COC1=CC=C(C([NH2+]CC2=CSC(Br)=C2)C(=O)[O-])C=C1F	REAL300018082066	0	34	0.0	-36.29	322.78	8.00	-28.29
COC1=CC=C(C(NCC2=CSC(Br)=C2)C(=O)[O-])C=C1F	REAL300018082066	1	33	-1.0	-45.23	322.41	6.88	-38.35
COC1=CC=C(C([NH2+]CC2=CC=C(N3CCCC3)N=C2)C(=O)[O-])C=C1F	REAL300018082067	0	48	0.0	-34.93	383.73	8.19	-26.74
COC1=CC=C(C([NH2+]CC2=CC=CC(NS(C)(=O)=O)=C2)C(=O)[O-])C=C1F	REAL300018082068	0	45	0.0	-43.08	384.70	5.02	-38.06
COC1=CC=C(C(NCC2=CC=CC(NS(C)(=O)=O)=C2)C(=O)[O-])C=C1F	REAL300018082068	1	44	-1.0	-52.87	385.75	3.98	-48.89
COC1=CC=C(C([NH2+]CC2=C3C=CNC3=CC=C2)C(=O)[O-])C=C1F	REAL300018082069	0	41	0.0	-33.22	342.29	8.33	-24.89
COC1=CC=C(C([NH2+]CC2=CC=C3C=CNC3=C2)C(=O)[O-])C=C1F	REAL300018082070	0	41	0.0	-36.02	340.55	8.28	-27.74
COC1=CC=C(C([NH2+]CC2=CC(C)=NN2C)C(=O)[O-])C=C1F	REAL300018082071	0	40	0.0	-36.75	332.36	6.44	-30.31
COC1=CC=C(C(NCC2=CC(C)=NN2C)C(=O)[O-])C=C1F	REAL300018082071	1	39	-1.0	-50.36	334.50	5.46	-44.90
COC1=CC=C(C([NH2+]C(C)CC2=CC=CS2)C(=O)[O-])C=C1F	REAL300018082072	0	40	0.0	-33.25	334.82	8.72	-24.53
COC1=CC=C(C([NH2+]CC2=CC=CC3=C2OC(F)(F)O3)C(=O)[O-])C=C1F	REAL300018082073	0	40	0.0	-43.12	349.37	7.38	-35.74
COC1=CC=C(C(NCC2=CC=CC3=C2OC(F)(F)O3)C(=O)[O-])C=C1F	REAL300018082073	1	39	-1.0	-55.47	350.32	6.29	-49.18
COC1=CC=C(C([NH2+]CC2=CC=C3OC(C)(C)CCC3=C2)C(=O)[O-])C=C1F	REAL300018082074	0	51	0.0	-36.18	401.75	10.13	-26.05
COC1=CC=C(C([NH2+]C(C)CC(C)(C)C2=CC=CC=C2)C(=O)[O-])C=C1F	REAL300018082075	0	52	0.0	-31.32	384.15	11.33	-19.99
COC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=CN=C3)=C2)C(=O)[O-])C=C1F	REAL300018082076	0	46	0.0	-36.32	380.33	9.96	-26.36
COC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)C(=O)[O-])C=C1F	REAL300018082077	0	46	0.0	-38.51	380.52	9.97	-28.54
COC1=CC=C(C([NH2+]CC2=CC=C(N3CC[NH+](C)CC3)C=C2)C(=O)[O-])C=C1F	REAL300018082078	0	55	1.0	-69.34	421.31	9.35	-59.99
COC1=CC=C(C([NH2+]CC2=CC=C(N3CCN(C)CC3)C=C2)C(=O)[O-])C=C1F	REAL300018082078	1	54	0.0	-35.19	420.33	7.01	-28.18
COC1=CC=C(C([NH2+]CC2=CC=C(OC3=CN=CC=N3)C=C2)C(=O)[O-])C=C1F	REAL300018082079	0	46	0.0	-38.80	391.22	6.79	-32.01
COC1=CC=C(C([NH2+]C2CCN(C3=CN=CC=N3)CC2)C(=O)[O-])C=C1F	REAL300018082080	0	47	0.0	-38.22	369.58	6.09	-32.13
COC1=CC=C(C([NH2+]C2CCN(CC3=CC=CC=N3)CC2)C(=O)[O-])C=C1F	REAL300018082081	0	51	0.0	-34.07	396.38	6.77	-27.30
COC1=CC=C(C([NH2+]CC2=CN(C3=CC=C(F)C=C3)N=C2)C(=O)[O-])C=C1F	REAL300018082082	0	44	0.0	-37.32	376.35	9.60	-27.72
COC1=CC=C(C(NCC2=CN(C3=CC=C(F)C=C3)N=C2)C(=O)[O-])C=C1F	REAL300018082082	1	43	-1.0	-48.61	376.08	8.56	-40.05
COC1=CC=C(C([NH2+]CC2=CN(C3=CC=C(Cl)C=C3)N=C2)C(=O)[O-])C=C1F	REAL300018082083	0	44	0.0	-36.24	384.74	9.99	-26.25
COC1=CC=C(C(NCC2=CN(C3=CC=C(Cl)C=C3)N=C2)C(=O)[O-])C=C1F	REAL300018082083	1	43	-1.0	-49.40	387.71	9.00	-40.40
COC1=CC=C(C([NH2+]CC2=CN(C(C)(C)C)N=C2)C(=O)[O-])C=C1F	REAL300018082084	0	46	0.0	-37.67	372.55	8.09	-29.58
COC1=CC=C(C(NCC2=CN(C(C)(C)C)N=C2)C(=O)[O-])C=C1F	REAL300018082084	1	45	-1.0	-48.01	373.35	7.05	-40.96
COC1=CC=C(C([NH2+]CC2=CC=C(OCC(F)(F)F)C=C2)C(=O)[O-])C=C1F	REAL300018082085	0	44	0.0	-36.92	382.03	9.01	-27.91
COC1=CC=C(C([NH2+]CC2=CN=C(N3CCCC3)N=C2)C(=O)[O-])C=C1F	REAL300018082086	0	47	0.0	-38.54	380.12	8.19	-30.35
COC1=CC=C(C(NCC2=CN=C(N3CCCC3)N=C2)C(=O)[O-])C=C1F	REAL300018082086	1	46	-1.0	-48.11	380.94	7.19	-40.92
COC1=CC=C(C([NH2+]CC2=CC=C(OCC3=CC=NC=C3)C=C2)C(=O)[O-])C=C1F	REAL300018082087	0	50	0.0	-37.23	415.33	9.78	-27.45
COC1=CC=C(C([NH2+]CC2=CC=CC(OCC3=CC=CC=N3)=C2)C(=O)[O-])C=C1F	REAL300018082088	0	50	0.0	-35.53	413.22	9.84	-25.69
COC1=CC=C(C([NH2+]CC2=CC=C(OCC[NH+](C)C)C=C2)C(=O)[O-])C=C1F	REAL300018082089	0	53	1.0	-71.49	419.35	9.98	-61.51
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C1	REAL300018082090	0	48	0.0	-34.76	396.09	7.81	-26.95
COC1=CC=C(C([NH2+]CC2=CC=C(OC)C(Cl)=C2)C(=O)[O-])C=C1F	REAL300018082091	0	41	0.0	-35.20	356.63	8.17	-27.03
COC1=CC=C(C(NCC2=CSC(C3=CC=CC=N3)=N2)C(=O)[O-])C=C1F	REAL300018082092	0	41	-1.0	-61.36	370.99	6.13	-55.23
COC1=CC=C(C(NCC2=CC(Br)=CN=C2OC)C(=O)[O-])C=C1F	REAL300018082093	0	39	-1.0	-44.38	358.10	4.54	-39.84
COC1=CC=C(C([NH2+]CC2=CC(Br)=CN=C2OC)C(=O)[O-])C=C1F	REAL300018082093	1	40	0.0	-31.24	356.85	5.65	-25.59
COC1=CC=C(C(NCC2=CC=CN=C2OC)C(=O)[O-])C=C1F	REAL300018082094	0	39	-1.0	-47.24	336.77	3.93	-43.31
COC1=CC=C(C([NH2+]CC2=CC=CN=C2OC)C(=O)[O-])C=C1F	REAL300018082094	1	40	0.0	-31.21	335.51	5.05	-26.16
COC1=CC=C(C([NH2+]CC2=CC=C(Br)C=N2)C(=O)[O-])C=C1F	REAL300018082095	0	36	0.0	-30.02	326.10	7.05	-22.97
COC1=CC=C(C(NCC2=CC=C(Br)C=N2)C(=O)[O-])C=C1F	REAL300018082095	1	35	-1.0	-49.03	325.96	5.98	-43.05
COC1=CC=C(C(NCC2=CN=C(N3CCOCC3)S2)C(=O)[O-])C=C1F	REAL300018082096	0	45	-1.0	-48.61	385.85	4.58	-44.03
COC1=CC=C(C([NH2+]CC2=CC=CC3=NC=CC=C23)C(=O)[O-])C=C1F	REAL300018082097	0	42	0.0	-36.37	343.84	8.47	-27.90
COC1=CC=C(C([NH2+]CC2=CC=CC(OCC(F)(F)F)=C2)C(=O)[O-])C=C1F	REAL300018082098	0	44	0.0	-39.41	380.72	8.96	-30.45
COC1=CC=C(C(NCC2=CN=C(C)S2)C(=O)[O-])C=C1F	REAL300018082099	0	35	-1.0	-44.70	317.29	5.18	-39.52
COC1=CC=C(C([NH2+]CC2=CC=CC3=C2OCCO3)C(=O)[O-])C=C1F	REAL300018082100	0	43	0.0	-31.48	354.01	7.53	-23.95
COC1=CC=C(C(NCC2=CC=CC3=C2OCCO3)C(=O)[O-])C=C1F	REAL300018082100	1	42	-1.0	-51.98	353.69	6.42	-45.56
COC1=CC=C(C([NH2+]CC2=CC=CC3=C2OCCCO3)C(=O)[O-])C=C1F	REAL300018082101	0	46	0.0	-36.23	371.40	8.28	-27.95
COC1=CC=C(C(NCC2=CC=CC3=C2OCCCO3)C(=O)[O-])C=C1F	REAL300018082101	1	45	-1.0	-55.42	374.02	7.22	-48.20
COC1=CC=C(C([NH2+]C2CC(C3=CC=CC(Cl)=C3)C2)C(=O)[O-])C=C1F	REAL300018082102	0	44	0.0	-38.22	366.87	10.44	-27.78
COC1=CC=C(C([NH2+]C2CC(C3=CC=CC=C3Cl)C2)C(=O)[O-])C=C1F	REAL300018082103	0	44	0.0	-34.65	363.89	10.34	-24.31
COC1=CC=C(C([NH2+]CC2=CN=C(C3=CC=CC=C3)N=C2)C(=O)[O-])C=C1F	REAL300018082104	0	45	0.0	-39.48	380.27	9.60	-29.88
COC1=CC=C(C(NCC2=CN=C(C3=CC=CC=C3)N=C2)C(=O)[O-])C=C1F	REAL300018082104	1	44	-1.0	-50.63	380.00	8.56	-42.07
COC1=CC=C(C([NH2+]CC2=CN=C(N3CCOCC3)N=C2)C(=O)[O-])C=C1F	REAL300018082105	0	48	0.0	-39.14	387.96	6.66	-32.48
COC1=CC=C(C(NCC2=CN=C(N3CCOCC3)N=C2)C(=O)[O-])C=C1F	REAL300018082105	1	47	-1.0	-48.18	390.07	5.69	-42.49
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C1	REAL300018082106	0	47	0.0	-32.26	382.04	9.28	-22.98
COC1=CC=C(C([NH2+]C(C)CN2C=NC=N2)C(=O)[O-])C=C1F	REAL300018082107	0	39	0.0	-45.00	322.41	8.36	-36.64
C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=C1	REAL300018082108	0	46	0.0	-36.47	389.75	9.86	-26.61
COC1=CC=C(C(NCC2=CC(C3=CC=CC=C3)=CS2)C(=O)[O-])C=C1F	REAL300018082109	0	43	-1.0	-48.44	376.80	9.78	-38.66
COC1=CC=C(C([NH2+]CC2=CC(C3=CC=CC=C3)=CS2)C(=O)[O-])C=C1F	REAL300018082109	1	44	0.0	-33.18	375.85	10.87	-22.31
COC1=CC=C(C([NH2+]CC2=CC=C(F)C(C3=CC=CS3)=C2)C(=O)[O-])C=C1F	REAL300018082110	0	44	0.0	-38.98	386.50	11.05	-27.93
COC1=CC=C(C([NH2+]CC2=CC3=C(C)NN=C3N=C2)C(=O)[O-])C=C1F	REAL300018082111	0	42	0.0	-43.02	352.86	6.80	-36.22
COC1=CC=C(C([NH2+]CC2=CN=C(C)N=C2)C(=O)[O-])C=C1F	REAL300018082112	0	38	0.0	-37.96	322.58	6.30	-31.66
COC1=CC=C(C(NCC2=CN=C(C)N=C2)C(=O)[O-])C=C1F	REAL300018082112	1	37	-1.0	-49.23	323.62	5.24	-43.99
COC1=CC=C(C([NH2+]CC2=CC=CC(OC3CCCC3)=C2)C(=O)[O-])C=C1F	REAL300018082113	0	51	0.0	-32.13	403.91	10.48	-21.65
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)S1	REAL300018082114	0	38	-1.0	-44.66	338.93	5.90	-38.76
COC1=CC=C(C([NH2+]CC2=CN=C3C=CC=CN23)C(=O)[O-])C=C1F	REAL300018082115	0	40	0.0	-35.89	337.95	8.74	-27.15
COC1=CC=C(C(NCC2=CN=C3C=CC=CN23)C(=O)[O-])C=C1F	REAL300018082115	1	39	-1.0	-47.53	337.58	7.63	-39.90
COC1=CC=C(C(NCC2=CN=C(N(C)C)S2)C(=O)[O-])C=C1F	REAL300018082116	0	40	-1.0	-52.29	353.27	6.30	-45.99
COC1=CC=C(C([NH2+]CC2=CC=CC(OC(C)C)=C2)C(=O)[O-])C=C1F	REAL300018082117	0	47	0.0	-32.27	378.46	9.11	-23.16
COC1=CC=C(C(NCC2=CSC(C3=CC=C(C)C=C3)=N2)C(=O)[O-])C=C1F	REAL300018082118	0	45	-1.0	-56.08	398.17	8.78	-47.30
COC1=CC=C(C(NCC2=CSC(C(C)C)=N2)C(=O)[O-])C=C1F	REAL300018082119	0	41	-1.0	-55.71	358.61	6.33	-49.38
COC1=CC=C(C(NCC2=CSC(C3CC3)=N2)C(=O)[O-])C=C1F	REAL300018082120	0	39	-1.0	-50.18	348.39	6.54	-43.64
CCC1=NC(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=CS1	REAL300018082121	0	38	-1.0	-54.02	340.21	5.74	-48.28
COC1=CC=C(C([NH2+]C(C)CCC2=CC=CC(F)=C2)C(=O)[O-])C=C1F	REAL300018082122	0	46	0.0	-36.28	372.46	10.43	-25.85
COC1=CC=C(C([NH2+]C(C)CCC2=CC=CC(C)=C2)C(=O)[O-])C=C1F	REAL300018082123	0	49	0.0	-33.65	387.45	11.03	-22.62
COC1=CC=C(C([NH2+]C(C)CCC2=CC=CC(C(F)(F)F)=C2)C(=O)[O-])C=C1F	REAL300018082124	0	49	0.0	-36.73	404.78	11.36	-25.37
COC1=CC=C(C([NH2+]C(C)CCC2=CC=C(C)C=C2)C(=O)[O-])C=C1F	REAL300018082125	0	49	0.0	-33.93	388.06	11.06	-22.87
COC1=CC=C(C([NH2+]C2CCC(F)(F)CC2)C(=O)[O-])C=C1F	REAL300018082126	0	40	0.0	-34.25	320.24	7.80	-26.45
COC1=CC=C(C([NH2+]C2CCN(C(C)C3=CC=CC=C3)C2)C(=O)[O-])C=C1F	REAL300018082127	0	52	0.0	-32.87	407.39	8.93	-23.94
COC1=CC=C(C(NC2CC[NH+](CC3CC3)CC2)C(=O)[O-])C=C1F	REAL300018082128	0	49	0.0	-56.46	375.07	8.71	-47.75
COC1=CC=C(C([NH2+]C2CC[NH+](CC3CC3)CC2)C(=O)[O-])C=C1F	REAL300018082128	1	50	1.0	-78.51	377.41	9.72	-68.79
COC1=CC=C(C(NCC2=CSC(C(C)(C)C)=N2)C(=O)[O-])C=C1F	REAL300018082129	0	44	-1.0	-54.28	378.62	6.86	-47.42
COC1=CC=C(C(NCC2=CSC(C3=CSC=C3)=N2)C(=O)[O-])C=C1F	REAL300018082130	0	39	-1.0	-57.22	368.03	7.00	-50.22
COC1=CC=C(C(NCC2=CC=C(C3=CC=CC(F)=C3)S2)C(=O)[O-])C=C1F	REAL300018082131	0	43	-1.0	-47.01	384.87	10.08	-36.93
COC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CC(F)=C3)S2)C(=O)[O-])C=C1F	REAL300018082131	1	44	0.0	-38.53	383.44	11.10	-27.43
COC1=CC=C(C([NH2+]C2CCN(C3=CC=C(F)C=C3F)CC2)C(=O)[O-])C=C1F	REAL300018082132	0	49	0.0	-37.36	388.08	8.67	-28.69
COC1=CC=C(C([NH2+]CC2=CC3=NC=CN=C3C=C2)C(=O)[O-])C=C1F	REAL300018082133	0	41	0.0	-41.71	347.14	6.72	-34.99
COC1=CC=C(C(NCC2=CN3C=C(Cl)C=CC3=N2)C(=O)[O-])C=C1F	REAL300018082134	0	39	-1.0	-56.78	355.62	8.32	-48.46
COC1=CC=C(C([NH2+]CC2=CN3C=C(Cl)C=CC3=N2)C(=O)[O-])C=C1F	REAL300018082134	1	40	0.0	-39.82	353.49	9.28	-30.54
COC1=CC=C(C(NCC2=CN=C(C(C)(C)C)S2)C(=O)[O-])C=C1F	REAL300018082135	0	44	-1.0	-47.49	377.60	6.98	-40.51
COC1=CC=C(C(NC2CC[NH+](CC(C)C)CC2)C(=O)[O-])C=C1F	REAL300018082136	0	51	0.0	-53.51	383.45	8.59	-44.92
COC1=CC=C(C([NH2+]C2CC[NH+](CC(C)C)CC2)C(=O)[O-])C=C1F	REAL300018082136	1	52	1.0	-77.69	385.48	9.61	-68.08
COC1=CC=C(C([NH2+]CC2=C(C)SC(C)=C2)C(=O)[O-])C=C1F	REAL300018082137	0	40	0.0	-32.27	338.28	8.77	-23.50
COC1=CC=C(C(NCC2=CC=C(C3=CC=C(C)C=C3)S2)C(=O)[O-])C=C1F	REAL300018082138	0	46	-1.0	-47.46	400.00	10.65	-36.81
COC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=C(C)C=C3)S2)C(=O)[O-])C=C1F	REAL300018082138	1	47	0.0	-36.70	400.35	11.77	-24.93
COC1=CC=C(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2OC)C(=O)[O-])C=C1F	REAL300018082139	0	41	0.0	-30.15	371.44	8.68	-21.47
COC1=CC=C(C(NCC2=CC(Cl)=CC(Cl)=C2OC)C(=O)[O-])C=C1F	REAL300018082139	1	40	-1.0	-49.40	374.77	7.67	-41.73
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=C1	REAL300018082140	0	43	0.0	-38.17	366.93	9.05	-29.12
CCOC1=C(OC)C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=C1OC	REAL300018082141	0	52	0.0	-39.26	423.57	8.34	-30.92
CCOC1=C(OC)C=C(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=C1OC	REAL300018082141	1	51	-1.0	-48.45	424.52	7.26	-41.19
COC1=CC=C(C([NH2+]C2CCN(CC3=CC=NC=C3)CC2)C(=O)[O-])C=C1F	REAL300018082142	0	51	0.0	-35.14	397.76	7.09	-28.05
COC1=CC=C(C(NC2CC[NH+](C(C)(C)C)CC2)C(=O)[O-])C=C1F	REAL300018082143	0	51	0.0	-52.93	377.06	8.02	-44.91
COC1=CC=C(C([NH2+]C2CC[NH+](C(C)(C)C)CC2)C(=O)[O-])C=C1F	REAL300018082143	1	52	1.0	-76.67	374.40	8.87	-67.80
COC1=CC=C(C([NH2+]CC2=CC=C(SC)C(OC)=C2)C(=O)[O-])C=C1F	REAL300018082144	0	45	0.0	-36.25	378.09	8.60	-27.65
CCC(C)OC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=CC=C1OC	REAL300018082145	0	54	0.0	-36.19	428.46	9.79	-26.40
C=C(C)COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=CC=C1OC	REAL300018082146	0	52	0.0	-37.16	422.10	9.73	-27.43
COC1=CC=C(C([NH2+]C2CCN(CCN3CCOCC3)CC2)C(=O)[O-])C=C1F	REAL300018082147	0	58	0.0	-34.57	430.52	4.34	-30.23
CCOCC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=CC=C1OC	REAL300018082148	0	51	0.0	-37.72	414.69	8.53	-29.19
COC1=CC=C(C([NH2+]CC2=CC(C3=CC=CC=C3)=NN2)C(=O)[O-])C=C1F	REAL300018082149	0	44	0.0	-38.53	369.19	8.20	-30.33
COC1=CC=C(C(NCC2=CC(C3=CC=CC=C3)=NN2)C(=O)[O-])C=C1F	REAL300018082149	1	43	-1.0	-44.97	369.99	7.15	-37.82
CCN1C=CN=C1CNC(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082150	0	39	-1.0	-58.39	328.94	6.67	-51.72
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082151	0	49	0.0	-35.55	383.98	10.98	-24.57
COC1=CC=C(C(NCC2=CN(C3=CC=CC=C3)N=N2)C(=O)[O-])C=C1F	REAL300018082152	0	42	-1.0	-62.26	365.05	7.11	-55.15
COC1=CC=C(C(NCC2=NC(C3=CC=CC=C3)=CS2)C(=O)[O-])C=C1F	REAL300018082153	0	42	-1.0	-47.40	372.76	7.97	-39.43
COC1=CC=C(C([NH2+]C(C)CCC2=CC=C(C(F)(F)F)C=C2)C(=O)[O-])C=C1F	REAL300018082154	0	49	0.0	-36.06	405.39	11.39	-24.67
C=CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=C1Cl	REAL300018082155	0	45	0.0	-35.18	391.39	9.67	-25.51
COC1=CC=C(C(NCC2=CN=C(C3=CC=CC=C3)S2)C(=O)[O-])C=C1F	REAL300018082156	0	42	-1.0	-51.36	376.97	8.33	-43.03
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C2OC(C)CC2=C1	REAL300018082157	0	49	0.0	-36.01	396.23	8.16	-27.85
COC1=CC(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C2OC(C)CC2=C1	REAL300018082157	1	48	-1.0	-57.94	398.62	7.14	-50.80
COC1=CC=C(C(NCC2=NN(C)C3=CC=CC=C23)C(=O)[O-])C=C1F	REAL300018082158	0	42	-1.0	-51.54	360.68	7.11	-44.43
COC1=CC=C(C([NH2+]CC2=NN(C)C3=CC=CC=C23)C(=O)[O-])C=C1F	REAL300018082158	1	43	0.0	-37.46	359.75	8.20	-29.26
COC1=CC=C(C([NH2+]CC2=C3C=CC=CC3=NN2)C(=O)[O-])C=C1F	REAL300018082159	0	40	0.0	-38.70	337.99	6.92	-31.78
COC1=CC=C(C([NH2+]CC2=CC=C(N(C)C)C(F)=C2)C(=O)[O-])C=C1F	REAL300018082160	0	45	0.0	-35.34	372.17	7.86	-27.48
COC1=CC=C(C(NCC2=NC=CN2CC(F)(F)F)C(=O)[O-])C=C1F	REAL300018082161	0	39	-1.0	-58.53	349.47	6.83	-51.70
COC1=CC=C(C([NH2+]CC2=NC=CN2CC(F)(F)F)C(=O)[O-])C=C1F	REAL300018082161	1	40	0.0	-32.49	346.35	7.74	-24.75
COC1=CC=C(C(NC2CC[NH+](C3CCCCC3C)CC2)C(=O)[O-])C=C1F	REAL300018082162	0	58	0.0	-54.20	416.78	10.08	-44.12
COC1=CC=C(C([NH2+]C2CC[NH+](C3CCCCC3C)CC2)C(=O)[O-])C=C1F	REAL300018082162	1	59	1.0	-77.96	415.23	11.02	-66.94
COC1=CC=C(C([NH2+]C(CC2=CC=CC(Cl)=C2)CC(C)C)C(=O)[O-])C=C1F	REAL300018082163	0	52	0.0	-32.53	414.96	11.94	-20.59
COC1=CC=C(C([NH2+]CC2=CC=C3OC(C)(C)CC3=C2)C(=O)[O-])C=C1F	REAL300018082164	0	48	0.0	-36.25	387.23	9.52	-26.73
COC1=CC=C(C(NCC2=CC(C)=NS2)C(=O)[O-])C=C1F	REAL300018082165	0	35	-1.0	-44.03	317.16	5.65	-38.38
COC1=CC=C(C(NCC2=COC(C3=CC=CC=C3)=N2)C(=O)[O-])C=C1F	REAL300018082166	0	42	-1.0	-50.63	368.60	5.74	-44.89
COC1=CC=C(C(NCC2=CSC(C3=CC=CS3)=N2)C(=O)[O-])C=C1F	REAL300018082167	0	39	-1.0	-54.25	366.14	7.03	-47.22
COC1=CC=C(C([NH2+]C(C)CC2=CSC=C2)C(=O)[O-])C=C1F	REAL300018082168	0	40	0.0	-33.75	335.97	8.57	-25.18
COC1=CC=C(C(NCC2=NC(C)=CS2)C(=O)[O-])C=C1F	REAL300018082169	0	35	-1.0	-54.56	318.77	4.99	-49.57
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=CC(C(F)(F)F)=C1	REAL300018082170	0	44	0.0	-36.33	378.02	8.57	-27.76
COC1=CC(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=CC(C(F)(F)F)=C1	REAL300018082170	1	43	-1.0	-44.41	378.82	7.52	-36.89
COC1=CC=C(C([NH2+]CC2=CC=CN=C2C)C(=O)[O-])C=C1F	REAL300018082171	0	39	0.0	-34.07	321.01	7.10	-26.97
COC1=CC=C(C(NCC2=CC=CN=C2C)C(=O)[O-])C=C1F	REAL300018082171	1	38	-1.0	-44.67	322.94	6.17	-38.50
COC1=CC=C(C([NH2+]C(C)CSC(C)(C)C)C(=O)[O-])C=C1F	REAL300018082172	0	46	0.0	-35.13	367.26	9.06	-26.07
COC1=CC=C(C([NH2+]CC2=CN=C(N(C)C)N2C)C(=O)[O-])C=C1F	REAL300018082173	0	45	0.0	-37.08	368.44	7.36	-29.72
COC1=CC=C(C(NCC2=CN=C(N(C)C)N2C)C(=O)[O-])C=C1F	REAL300018082173	1	44	-1.0	-49.62	363.65	6.63	-42.99
COC1=CC=C(C(NCC2=NC(C3=CC=CC=C3)=CN2)C(=O)[O-])C=C1F	REAL300018082174	0	43	-1.0	-58.75	371.08	7.58	-51.17
COC1=CC=C(C([NH2+]CC2=CC=C(OCC(C)C)C=C2)C(=O)[O-])C=C1F	REAL300018082175	0	50	0.0	-35.59	404.07	10.03	-25.56
COCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=C1	REAL300018082176	0	48	0.0	-38.29	394.77	7.77	-30.52
COCC(CC(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082177	0	46	0.0	-28.55	356.06	6.98	-21.57
COC1=CC=C(C([NH2+]CC2CCCC(C)(C)C2)C(=O)[O-])C=C1F	REAL300018082178	0	49	0.0	-35.43	364.79	9.49	-25.94
COC1=CC=C(C([NH2+]CC2=CC=C(OC(F)F)C(Cl)=C2)C(=O)[O-])C=C1F	REAL300018082179	0	41	0.0	-37.48	366.39	8.44	-29.04
COC1=CC=C(C([NH2+]CC2=CC=C(N(C)C)C=C2C)C(=O)[O-])C=C1F	REAL300018082180	0	48	0.0	-32.12	375.09	9.23	-22.89
COC1=CC=C(C([NH2+]CC2=CC=C3CCCC3=C2)C(=O)[O-])C=C1F	REAL300018082181	0	44	0.0	-32.98	355.35	10.19	-22.79
COC1=CC=C(C([NH2+]C(C)CC2=CC=CC=C2C)C(=O)[O-])C=C1F	REAL300018082182	0	46	0.0	-32.10	356.62	9.95	-22.15
COC1=CC=C(C([NH2+]C(C)CC2=CC=CC(C)=C2)C(=O)[O-])C=C1F	REAL300018082183	0	46	0.0	-30.33	363.04	10.24	-20.09
COC1=CC=C(C([NH2+]CC2=CC3=C(C=C2OC)OCO3)C(=O)[O-])C=C1F	REAL300018082184	0	44	0.0	-34.39	363.94	6.29	-28.10
COC1=CC=C(C(NCC2=CC3=C(C=C2OC)OCO3)C(=O)[O-])C=C1F	REAL300018082184	1	43	-1.0	-53.00	366.66	5.25	-47.75
COC1=CC=C(C([NH2+]CC2=CC(OC)=C(OC)C=C2Cl)C(=O)[O-])C=C1F	REAL300018082185	0	45	0.0	-35.60	377.45	7.86	-27.74
COC1=CC=C(C(NCC2=CC(OC)=C(OC)C=C2Cl)C(=O)[O-])C=C1F	REAL300018082185	1	44	-1.0	-50.00	382.61	6.99	-43.01
COC1=C(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)SC=C1	REAL300018082186	0	37	-1.0	-52.06	330.87	5.60	-46.46
COC1=CC=C(C([NH2+]CC2=CC=CC(OCC(C)C)=C2)C(=O)[O-])C=C1F	REAL300018082187	0	50	0.0	-32.81	404.06	10.04	-22.77
COC1=CC=C(C([NH2+]CC2=CC=C(F)C3=CC=CC=C23)C(=O)[O-])C=C1F	REAL300018082188	0	43	0.0	-34.78	356.32	10.44	-24.34
COC1=CC=C(C([NH2+]CC2=CC=C(OC)C(CN3C=CC=N3)=C2)C(=O)[O-])C=C1F	REAL300018082189	0	51	0.0	-40.65	423.33	9.29	-31.36
COC1=CC=C(C([NH2+]CCC2CCOCC2)C(=O)[O-])C=C1F	REAL300018082190	0	44	0.0	-37.18	344.53	6.87	-30.31
COC1=CC=C(C([NH2+]CC2CCSCC2)C(=O)[O-])C=C1F	REAL300018082191	0	41	0.0	-35.30	330.39	8.33	-26.97
COC1=CC=C(C([NH2+]CC2CCCCCC2)C(=O)[O-])C=C1F	REAL300018082192	0	46	0.0	-32.35	341.57	9.00	-23.35
COC1=CC=C(C([NH2+]CC2=CC=CC3=C2OC(C)(C)C3)C(=O)[O-])C=C1F	REAL300018082193	0	48	0.0	-30.32	388.41	9.51	-20.81
COC1=CC=C(C(NCC2=CC=CC3=C2OC(C)(C)C3)C(=O)[O-])C=C1F	REAL300018082193	1	47	-1.0	-55.97	388.00	8.43	-47.54
COC1=CC=C(C(NCC2=NC3=C(CCCC3)S2)C(=O)[O-])C=C1F	REAL300018082194	0	42	-1.0	-55.44	360.46	7.06	-48.38
COC1=CC=C(C(NCC2=CC=NC=C2Br)C(=O)[O-])C=C1F	REAL300018082195	0	35	-1.0	-47.06	322.91	6.12	-40.94
COC1=CC=C(C([NH2+]CC2=CC=NC=C2Br)C(=O)[O-])C=C1F	REAL300018082195	1	36	0.0	-35.58	319.58	7.06	-28.52
COC1=CC=C(C(NCC2=CC=NC=C2Cl)C(=O)[O-])C=C1F	REAL300018082196	0	35	-1.0	-47.08	319.28	6.02	-41.06
COC1=CC=C(C([NH2+]CC2=CC=NC=C2Cl)C(=O)[O-])C=C1F	REAL300018082196	1	36	0.0	-36.34	317.66	7.01	-29.33
COC1=CC=C(C([NH2+]CC2=CC(F)=CC(Br)=C2)C(=O)[O-])C=C1F	REAL300018082197	0	37	0.0	-36.37	338.82	8.99	-27.38
COC1=CC=C(C(NCC2=CC(F)=CC(Br)=C2)C(=O)[O-])C=C1F	REAL300018082197	1	36	-1.0	-42.09	338.30	7.91	-34.18
COC1=CC=C(C(NCC2=NN(C)C(C)=C2)C(=O)[O-])C=C1F	REAL300018082198	0	39	-1.0	-54.84	332.02	5.37	-49.47
COC1=CC=C(C([NH2+]C(C)CC2=CC=C(F)C=C2Cl)C(=O)[O-])C=C1F	REAL300018082199	0	43	0.0	-32.53	362.18	10.03	-22.50
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=N1	REAL300018082200	0	41	0.0	-37.84	344.06	6.90	-30.94
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=N1	REAL300018082200	1	40	-1.0	-49.17	345.10	5.86	-43.31
COC1=CC=C(C([NH2+]CC2=CC=CC(N3C=CC=N3)=C2)C(=O)[O-])C=C1F	REAL300018082201	0	44	0.0	-34.67	369.46	9.51	-25.16
CCN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082202	0	40	0.0	-37.00	331.17	8.31	-28.69
CCN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082202	1	39	-1.0	-54.18	328.73	7.46	-46.72
COC1=CC=C(C([NH2+]CC2=CN=C(C)N2C)C(=O)[O-])C=C1F	REAL300018082203	0	40	0.0	-34.09	332.04	7.31	-26.78
COC1=CC=C(C(NCC2=CN=C(C)N2C)C(=O)[O-])C=C1F	REAL300018082203	1	39	-1.0	-50.81	332.31	6.18	-44.63
COC1=CC=C(C([NH2+]CC2=CC3=CC=NC=C3C=C2)C(=O)[O-])C=C1F	REAL300018082204	0	42	0.0	-38.13	350.79	8.75	-29.38
COC1=CC=C(C([NH2+]CC2=CC(C)=C(Br)S2)C(=O)[O-])C=C1F	REAL300018082205	0	37	0.0	-36.36	342.60	8.75	-27.61
COC1=CC=C(C([NH2+]CC2=CN=C3CCCN23)C(=O)[O-])C=C1F	REAL300018082206	0	41	0.0	-35.85	337.12	7.88	-27.97
COC1=CC=C(C(NCC2=CN=C3CCCN23)C(=O)[O-])C=C1F	REAL300018082206	1	40	-1.0	-51.73	336.85	6.87	-44.86
COC1=CC=C(C([NH2+]C2CCN(S(C)(=O)=O)CC2)C(=O)[O-])C=C1F	REAL300018082207	0	45	0.0	-47.01	364.72	4.13	-42.88
COC1=CC=C(C(NCC2=CC=C(F)C=N2)C(=O)[O-])C=C1F	REAL300018082208	0	35	-1.0	-49.29	311.05	5.45	-43.84
COC1=CC=C(C([NH2+]CC2=CC=C(F)C=N2)C(=O)[O-])C=C1F	REAL300018082208	1	36	0.0	-31.02	312.51	6.56	-24.46
COC1=CC=C(C(NCC2=C(C)N=CS2)C(=O)[O-])C=C1F	REAL300018082209	0	35	-1.0	-44.67	315.04	4.93	-39.74
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C1	REAL300018082210	0	41	0.0	-35.75	345.72	7.65	-28.10
COC1=CC(F)=CC(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C1	REAL300018082210	1	40	-1.0	-46.61	346.52	6.60	-40.01
COC1=CC=C(C([NH2+]C(C)CC2=CN=CC=N2)C(=O)[O-])C=C1F	REAL300018082211	0	41	0.0	-38.54	334.90	5.84	-32.70
COC1=CC=C(C([NH2+]CC2=CN=C(C(C)(C)C)N=C2)C(=O)[O-])C=C1F	REAL300018082212	0	47	0.0	-36.92	381.42	8.24	-28.68
COC1=CC=C(C(NCC2=CN=C(C(C)(C)C)N=C2)C(=O)[O-])C=C1F	REAL300018082212	1	46	-1.0	-47.33	383.79	7.21	-40.12
COC1=CC=C(C([NH2+]C2CCN(C3=CC=CC=C3OC)CC2)C(=O)[O-])C=C1F	REAL300018082213	0	53	0.0	-35.03	406.88	8.20	-26.83
COC1=CC=C(C([NH2+]CC2=CC=C(C)C=C2Cl)C(=O)[O-])C=C1F	REAL300018082214	0	40	0.0	-33.59	341.70	9.33	-24.26
COC1=CC=C(C(NCC2=CC=C(C)C=C2Cl)C(=O)[O-])C=C1F	REAL300018082214	1	39	-1.0	-51.73	347.99	8.35	-43.38
COC1=CC=C(C([NH2+]CC2=CC=C([N+](=O)[O-])C(Cl)=C2)C(=O)[O-])C=C1F	REAL300018082215	0	39	0.0	-41.44	349.85	9.30	-32.14
COC1=CC=C(C(NCC2=CC=C([N+](=O)[O-])C(Cl)=C2)C(=O)[O-])C=C1F	REAL300018082215	1	38	-1.0	-48.42	351.51	8.31	-40.11
COC1=CC=C(C([NH2+]CCC2=CC=CC(Cl)=C2)C(=O)[O-])C=C1F	REAL300018082216	0	40	0.0	-39.41	347.42	9.54	-29.87
COC1=CC=C(C([NH2+]CC2=CC=C(OC3=CC=CN=C3)C(C)=C2)C(=O)[O-])C=C1F	REAL300018082217	0	50	0.0	-37.83	412.33	9.96	-27.87
COC1=CC=C(C(NCC2=CN=C(C3=CC=C(C)C=C3)S2)C(=O)[O-])C=C1F	REAL300018082218	0	45	-1.0	-47.98	397.03	8.93	-39.05
COC1=CC=C(C([NH2+]CC2=CC(Cl)=CC3=CC=CN=C32)C(=O)[O-])C=C1F	REAL300018082219	0	42	0.0	-35.18	367.59	9.35	-25.83
COC1=CC=C(C([NH2+]CC2=C(Cl)C=CC3=CC=CN=C32)C(=O)[O-])C=C1F	REAL300018082220	0	42	0.0	-30.56	364.77	9.25	-21.31
COC1=CC=C(C(NCC2=C(Cl)C=CC3=CC=CN=C32)C(=O)[O-])C=C1F	REAL300018082220	1	41	-1.0	-54.04	364.48	8.12	-45.92
COC1=CC=C(C([NH2+]CC2=CC=C(S(C)=O)C=C2)C(=O)[O-])C=C1F	REAL300018082221	0	42	0.0	-48.69	363.32	6.90	-41.79
COC1=CC=C(C(NCC2=CC=C([N+](=O)[O-])C=C2Cl)C(=O)[O-])C=C1F	REAL300018082222	0	38	-1.0	-48.84	354.80	8.35	-40.49
COC1=CC=C(C([NH2+]CC2=CC=C([N+](=O)[O-])C=C2Cl)C(=O)[O-])C=C1F	REAL300018082222	1	39	0.0	-42.11	351.16	9.42	-32.69
COC1=CC=C(C(NCC2=CC=C(C3=C(F)C=CC=C3F)O2)C(=O)[O-])C=C1F	REAL300018082223	0	43	-1.0	-50.43	385.48	9.24	-41.19
COC1=CC=C(C(NCC2=CC=C(C3=CC=C(F)C=C3C)O2)C(=O)[O-])C=C1F	REAL300018082224	0	46	-1.0	-52.31	398.04	9.93	-42.38
CCC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC=C(OC)C(F)=C3)O2)C=C1	REAL300018082225	0	49	-1.0	-52.09	413.86	10.53	-41.56
CCC1CC([NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)CCO1	REAL300018082226	0	44	0.0	-33.69	343.10	6.90	-26.79
COC1=CC=C(C([NH2+]C2CCOC(C(C)C)C2)C(=O)[O-])C=C1F	REAL300018082227	0	47	0.0	-33.54	360.12	7.43	-26.11
COC1=CC=C(C([NH2+]CC2=CC=C3CCCCC3=C2)C(=O)[O-])C=C1F	REAL300018082228	0	47	0.0	-33.64	373.82	10.81	-22.83
COC1=CC=C(C([NH2+]C2CCC(C3CCCCC3)CC2)C(=O)[O-])C=C1F	REAL300018082229	0	56	0.0	-31.98	400.95	11.48	-20.50
COC1=CC=C(C([NH2+]C(C)CC(C)CC(C)C)C(=O)[O-])C=C1F	REAL300018082230	0	51	0.0	-33.75	381.95	9.67	-24.08
COC1=CC=C(C([NH2+]CC(C)C2=CC=C(C)C=C2)C(=O)[O-])C=C1F	REAL300018082231	0	46	0.0	-35.87	368.55	10.27	-25.60
COC1=CC=C(C([NH2+]CC2=CC=C(OC)C(C(C)(C)C)=C2)C(=O)[O-])C=C1F	REAL300018082232	0	53	0.0	-33.52	409.85	10.24	-23.28
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)O1	REAL300018082233	0	40	-1.0	-48.89	347.06	5.21	-43.68
COC1=CC=C(C([NH2+]CC2=CC=CC(OC(C)(C)C)=C2)C(=O)[O-])C=C1F	REAL300018082234	0	50	0.0	-36.63	391.51	9.45	-27.18
COC1=CC=C(C([NH2+]CC(C)C2CCCCC2)C(=O)[O-])C=C1F	REAL300018082235	0	49	0.0	-34.27	365.65	9.70	-24.57
COC1=CC=C(C([NH2+]CC2=CC=C(S(N)(=O)=O)C=C2)C(=O)[O-])C=C1F	REAL300018082236	0	42	0.0	-43.30	363.97	3.24	-40.06
COC1=CC=C(C(NCC2=CC=C(S(N)(=O)=O)C=C2)C(=O)[O-])C=C1F	REAL300018082236	1	41	-1.0	-55.52	366.32	2.22	-53.30
COC1=CC=C(C([NH2+]C2CCC3=CC=CC(Cl)=C3C2)C(=O)[O-])C=C1F	REAL300018082237	0	44	0.0	-35.80	361.25	10.22	-25.58
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C(C)=C1	REAL300018082238	0	47	0.0	-32.85	375.35	9.08	-23.77
COC1=CC=C(C([NH2+]CC2=CC=C(C)C=C2OC)C(=O)[O-])C=C1F	REAL300018082239	0	44	0.0	-34.37	360.68	8.34	-26.03
COC1=CC=C(C(NCC2=CC=C(C)C=C2OC)C(=O)[O-])C=C1F	REAL300018082239	1	43	-1.0	-55.39	362.02	7.27	-48.12
COC1=CC=C(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2N)C(=O)[O-])C=C1F	REAL300018082240	0	39	0.0	-33.54	350.85	7.35	-26.19
COC1=CC=C(C(NCC2=CC(Cl)=CC(Cl)=C2N)C(=O)[O-])C=C1F	REAL300018082240	1	38	-1.0	-42.96	354.80	6.26	-36.70
COC1=CC=C(C([NH2+]C2CCC(C3=CC=C(F)C=C3)C2)C(=O)[O-])C=C1F	REAL300018082241	0	47	0.0	-36.08	375.44	10.62	-25.46
COC1=CC=C(C(NCC2=C(C)N=C(C)O2)C(=O)[O-])C=C1F	REAL300018082242	0	38	-1.0	-46.40	328.65	3.37	-43.03
COCC1=CSC(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C1	REAL300018082243	0	40	-1.0	-49.49	357.68	6.09	-43.40
COCC1=CSC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C1	REAL300018082243	1	41	0.0	-33.05	355.32	7.11	-25.94
CCCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)S1	REAL300018082244	0	42	-1.0	-50.97	367.24	8.73	-42.24
CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)S1	REAL300018082244	1	43	0.0	-30.54	364.89	9.75	-20.79
COC1=CC=C(C([NH2+]CC2=CC=C(C)C=N2)C(=O)[O-])C=C1F	REAL300018082245	0	39	0.0	-37.20	327.53	7.13	-30.07
COC1=CC=C(C(NCC2=CC=C(C)C=N2)C(=O)[O-])C=C1F	REAL300018082245	1	38	-1.0	-50.81	327.15	6.02	-44.79
COC1=CC=C(C(NCC2=NC=CN2C(C)C)C(=O)[O-])C=C1F	REAL300018082246	0	42	-1.0	-57.94	353.00	7.08	-50.86
COC1=CC=C(C([NH2+]CC2=CC=CC([N+](=O)[O-])=C2C)C(=O)[O-])C=C1F	REAL300018082247	0	42	0.0	-43.24	343.57	9.26	-33.98
COC1=CC=C(C(NCC2=CC=CC([N+](=O)[O-])=C2C)C(=O)[O-])C=C1F	REAL300018082247	1	41	-1.0	-43.13	350.39	8.50	-34.63
COC1=CC=C(C([NH2+]CC2=CC=C(Br)C(C)=C2)C(=O)[O-])C=C1F	REAL300018082248	0	40	0.0	-35.24	350.60	9.50	-25.74
COC1=CC=C(C([NH2+]CC2=CC=C(Cl)C(OC)=C2)C(=O)[O-])C=C1F	REAL300018082249	0	41	0.0	-37.19	356.63	8.16	-29.03
COC1=CC=C(C([NH2+]CC2=CSC(C)=C2)C(=O)[O-])C=C1F	REAL300018082250	0	37	0.0	-33.29	321.67	8.03	-25.26
COC1=CC=C(C([NH2+]CC2=C3OC=CC3=CC=C2)C(=O)[O-])C=C1F	REAL300018082251	0	40	0.0	-31.29	338.45	8.64	-22.65
COC1=CC=C(C(NCC2=NN(C3=CC=CC=C3)C=C2)C(=O)[O-])C=C1F	REAL300018082252	0	43	-1.0	-52.30	371.06	8.38	-43.92
COC1=CC=C(C(NCC2=CN=C(C(F)(F)F)S2)C(=O)[O-])C=C1F	REAL300018082253	0	35	-1.0	-40.87	336.66	5.63	-35.24
COC1=CC=C(C([NH2+]CC2=CN=C(C(F)(F)F)S2)C(=O)[O-])C=C1F	REAL300018082253	1	36	0.0	-36.73	335.87	6.69	-30.04
CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082254	0	43	0.0	-34.68	355.05	7.43	-27.25
CCC1=NN(C)C=C1CNC(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082254	1	42	-1.0	-52.50	356.80	6.39	-46.11
COC1=CC=C(C(NCC2=NN3CCCCC3=C2)C(=O)[O-])C=C1F	REAL300018082255	0	43	-1.0	-55.24	354.26	6.53	-48.71
CCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C1	REAL300018082256	0	43	0.0	-33.43	352.68	9.71	-23.72
COC1=NC=C(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)S1	REAL300018082257	0	36	-1.0	-44.02	328.10	2.83	-41.19
COC1=CC=C(C([NH2+]C2CC3=CC=C(Cl)C=C3C2)C(=O)[O-])C=C1F	REAL300018082258	0	41	0.0	-37.99	349.68	9.87	-28.12
COC1=CC=C(C(NCC2=NC=CN=C2C)C(=O)[O-])C=C1F	REAL300018082259	0	37	-1.0	-44.98	317.56	4.04	-40.94
COC1=CC=C(C([NH2+]CC2=NC=CN=C2C)C(=O)[O-])C=C1F	REAL300018082259	1	38	0.0	-31.60	314.96	5.01	-26.59
COC1=CC=C(C([NH2+]C2CCC3(CC3)CC2)C(=O)[O-])C=C1F	REAL300018082260	0	44	0.0	-33.22	340.63	8.98	-24.24
COC1=CC=C(C(NCC2=CC3=C(C=N2)OCCO3)C(=O)[O-])C=C1F	REAL300018082261	0	41	-1.0	-54.17	351.35	4.66	-49.51
COC1=CC=C(C([NH2+]CC2=CC3=C(C=N2)OCCO3)C(=O)[O-])C=C1F	REAL300018082261	1	42	0.0	-33.17	350.56	5.67	-27.50
COC1=CC=C(C([NH2+]CC2=CN=C3C=CC(Cl)=CN23)C(=O)[O-])C=C1F	REAL300018082262	0	40	0.0	-35.87	354.67	9.25	-26.62
COC1=CC=C(C(NCC2=CN=C3C=CC(Cl)=CN23)C(=O)[O-])C=C1F	REAL300018082262	1	39	-1.0	-51.34	355.75	8.21	-43.13
COC1=CC=C(C([NH2+]C2C[C@@H]3CC[C@@H](C3)C2)C(=O)[O-])C=C1F	REAL300018082263	0	44	0.0	-28.70	312.27	9.08	-19.62
COC1=CC=C(C([NH2+]CC2=CN=C3C(C)=CC=CN23)C(=O)[O-])C=C1F	REAL300018082264	0	43	0.0	-34.82	357.46	9.28	-25.54
COC1=CC=C(C(NCC2=CN=C3C(C)=CC=CN23)C(=O)[O-])C=C1F	REAL300018082264	1	42	-1.0	-47.76	359.03	8.22	-39.54
CCN1N=CN=C1CNC(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082265	0	38	-1.0	-49.77	327.83	6.33	-43.44
COC1=CC=C(C([NH2+]CC2=CN=C(Cl)N2C)C(=O)[O-])C=C1F	REAL300018082266	0	37	0.0	-38.22	326.14	7.16	-31.06
COC1=CC=C(C(NCC2=CN=C(Cl)N2C)C(=O)[O-])C=C1F	REAL300018082266	1	36	-1.0	-41.78	327.08	6.05	-35.73
COC1=CC=C(C([NH2+]CC2=CN=C(Br)N2C)C(=O)[O-])C=C1F	REAL300018082267	0	37	0.0	-38.23	330.44	7.18	-31.05
COC1=CC=C(C(NCC2=CN=C(Br)N2C)C(=O)[O-])C=C1F	REAL300018082267	1	36	-1.0	-41.97	331.37	6.08	-35.89
COC1=CC=C(C(NCC2=CN(C3=CC=C(F)C=C3)N=N2)C(=O)[O-])C=C1F	REAL300018082268	0	42	-1.0	-48.54	371.25	7.21	-41.33
COC1=CC=C(C([NH2+]CC2=CC(C(F)(F)F)=NN2)C(=O)[O-])C=C1F	REAL300018082269	0	37	0.0	-38.95	332.17	5.64	-33.31
COC1=CC=C(C(NCC2=CC(C(F)(F)F)=NN2)C(=O)[O-])C=C1F	REAL300018082269	1	36	-1.0	-40.42	331.65	4.57	-35.85
COC1=CC=C(C(NCC2=NC=C(C)N2C)C(=O)[O-])C=C1F	REAL300018082270	0	39	-1.0	-48.34	332.25	6.16	-42.18
COC1=CC=C(C([NH2+]CC2=CC3=C(F)C=CC=C3N2)C(=O)[O-])C=C1F	REAL300018082271	0	41	0.0	-35.09	348.19	8.30	-26.79
COC1=CC=C(C([NH2+]CC2=CC3=CC=C(F)C=C3N2)C(=O)[O-])C=C1F	REAL300018082272	0	41	0.0	-36.95	347.47	8.27	-28.68
CCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=N1	REAL300018082273	0	43	0.0	-30.88	360.16	5.91	-24.97
CCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=N1	REAL300018082273	1	42	-1.0	-49.10	360.96	4.90	-44.20
COC1=CC=C(C([NH2+]CC2=CC=CC(Cl)=C2C)C(=O)[O-])C=C1F	REAL300018082274	0	40	0.0	-34.05	334.96	9.21	-24.84
COC1=CC=C(C([NH2+]CC2=CC3=CC=NC=C3S2)C(=O)[O-])C=C1F	REAL300018082275	0	39	0.0	-39.29	343.23	8.06	-31.23
COC1=CC=C(C([NH2+]CC2=CN=C3C=CC=C(C)N23)C(=O)[O-])C=C1F	REAL300018082276	0	43	0.0	-36.96	348.11	9.17	-27.79
COC1=CC=C(C(NCC2=CN=C3C=CC=C(C)N23)C(=O)[O-])C=C1F	REAL300018082276	1	42	-1.0	-55.77	352.20	8.22	-47.55
COC1=CC=C(C([NH2+]C(C)CCC2=NNC3=CC=CC=C32)C(=O)[O-])C=C1F	REAL300018082277	0	49	0.0	-34.95	393.74	8.99	-25.96
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082278	0	49	0.0	-33.96	385.34	10.30	-23.66
C=CCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082279	0	46	0.0	-33.50	363.84	9.52	-23.98
COC1=CC=C(C([NH2+]CC2=CC(C)=CC(Cl)=C2)C(=O)[O-])C=C1F	REAL300018082280	0	40	0.0	-36.14	349.25	9.47	-26.67
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=C1	REAL300018082281	0	44	0.0	-35.78	364.85	8.01	-27.77
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082282	0	49	0.0	-28.39	368.47	7.27	-21.12
COC1=CC=C(C([NH2+]CC2=CC3=CC=CC(F)=C3N=C2)C(=O)[O-])C=C1F	REAL300018082283	0	42	0.0	-39.34	358.52	8.75	-30.59
COC1=CC=C(C([NH2+]CC2=CC3=CC=CN=C3C(C)=C2)C(=O)[O-])C=C1F	REAL300018082284	0	45	0.0	-39.64	372.35	9.50	-30.14
COC1=CC=C(C([NH2+]C2CCCC(C(C)C)C2)C(=O)[O-])C=C1F	REAL300018082285	0	49	0.0	-29.53	358.63	9.61	-19.92
COC1=CC=C(C(NCC2=C(C)N=NS2)C(=O)[O-])C=C1F	REAL300018082286	0	34	-1.0	-43.06	309.76	4.39	-38.67
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=C1C	REAL300018082287	0	50	0.0	-35.35	404.03	10.09	-25.26
COC1=CC=C(C(NCC2=NC=C(C)C(OC)=C2C)C(=O)[O-])C=C1F	REAL300018082288	0	45	-1.0	-52.33	373.25	6.01	-46.32
COC1=CC=C(C([NH2+]CC2=CC3=CC=CC=C3C=C2OC)C(=O)[O-])C=C1F	REAL300018082289	0	47	0.0	-31.05	385.01	9.93	-21.12
COC1=CC=C(C(NCC2=CC3=CC=CC=C3C=C2OC)C(=O)[O-])C=C1F	REAL300018082289	1	46	-1.0	-55.63	386.43	8.86	-46.77
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C1	REAL300018082290	0	46	0.0	-29.65	341.86	9.14	-20.51
COC1=CC=C(C(NCC2=CC=C(S(C)(=O)=O)S2)C(=O)[O-])C=C1F	REAL300018082291	0	39	-1.0	-52.49	363.69	3.91	-48.58
COC1=CC=C(C([NH2+]CC2=CC=CC(F)=C2N)C(=O)[O-])C=C1F	REAL300018082292	0	39	0.0	-33.43	322.16	6.49	-26.94
COC1=CC=C(C(NCC2=CC=CC(F)=C2N)C(=O)[O-])C=C1F	REAL300018082292	1	38	-1.0	-44.22	324.39	5.37	-38.85
COC1=CC=C(C([NH2+]C2CCN(CC3=CC=CC=C3)C(C)C2)C(=O)[O-])C=C1F	REAL300018082293	0	55	0.0	-32.32	419.94	9.42	-22.90
COC1=CC=C(C(NC2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])C=C1F	REAL300018082293	1	55	0.0	-52.31	406.99	9.92	-42.39
COC1=CC=C(C(NC2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])C=C1F	REAL300018082293	1	55	0.0	-48.85	409.87	10.64	-38.21
COC1=CC=C(C([NH2+]C2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])C=C1F	REAL300018082293	1	56	1.0	-79.19	422.27	11.60	-67.59
COC1=CC=C(C([NH2+]C2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])C=C1F	REAL300018082293	1	56	1.0	-79.81	415.30	11.25	-68.56
COC1=CC=C(C([NH2+]CC2=CC=C(C(F)F)C=C2)C(=O)[O-])C=C1F	REAL300018082294	0	40	0.0	-38.71	343.95	9.21	-29.50
COC1=CC=C(C(NCC2=CC3=CC(Cl)=CN=C3O2)C(=O)[O-])C=C1F	REAL300018082295	0	38	-1.0	-50.69	349.08	5.17	-45.52
COC1=CC=C(C([NH2+]CC2=CC=CC3=C2CCC3)C(=O)[O-])C=C1F	REAL300018082296	0	44	0.0	-31.98	354.12	10.12	-21.86
COC1=CC=C(C(NCC2=NC(Cl)=CS2)C(=O)[O-])C=C1F	REAL300018082297	0	32	-1.0	-53.62	313.70	4.87	-48.75
COC1=NSC(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C1	REAL300018082298	0	36	-1.0	-44.82	328.07	3.11	-41.71
COC1=CC=C(C([NH2+]CC2=NC=CC3=CC=CC=C32)C(=O)[O-])C=C1F	REAL300018082299	0	42	0.0	-29.43	344.23	8.48	-20.95
COC1=CC=C(C(NCC2=NC=CC3=CC=CC=C32)C(=O)[O-])C=C1F	REAL300018082299	1	41	-1.0	-51.16	346.52	7.53	-43.63
COC1=CC=C(C([NH2+]CC2=C(C)N(C)N=C2)C(=O)[O-])C=C1F	REAL300018082300	0	40	0.0	-33.32	328.47	6.51	-26.81
COC1=CC=C(C(NCC2=C(C)N(C)N=C2)C(=O)[O-])C=C1F	REAL300018082300	1	39	-1.0	-49.04	332.46	5.52	-43.52
CCN(CC)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=C1F	REAL300018082301	0	51	0.0	-34.02	408.45	9.31	-24.71
COC1=CC=C(C([NH2+]CC2=CC(OC)=C(OC)C=C2SC)C(=O)[O-])C=C1F	REAL300018082302	0	49	0.0	-32.16	405.46	8.45	-23.71
COC1=CC=C(C(NCC2=CC(OC)=C(OC)C=C2SC)C(=O)[O-])C=C1F	REAL300018082302	1	48	-1.0	-51.79	406.61	7.35	-44.44
COC1=CC=C(C([NH2+]C(C)CCC2=CC=CC=C2[N+](=O)[O-])C(=O)[O-])C=C1F	REAL300018082303	0	48	0.0	-40.04	382.78	10.72	-29.32
COC1=CC=C(C([NH2+]C2CC3CCC(C3)C2)C(=O)[O-])C=C1F	REAL300018082304	0	44	0.0	-30.22	313.29	9.14	-21.08
COC1=CC=C(C([NH2+]C2CC(C)CC(C3=CC=CC=C3)C2)C(=O)[O-])C=C1F	REAL300018082305	0	53	0.0	-30.06	389.89	12.24	-17.82
COC1=CC=C(C(NCC2=CN=C(C3CC3)O2)C(=O)[O-])C=C1F	REAL300018082306	0	39	-1.0	-50.82	340.88	4.57	-46.25
COC1=CC=C(C([NH2+]C2CC(C(C)(C)C)C2)C(=O)[O-])C=C1F	REAL300018082307	0	46	0.0	-36.02	346.88	8.61	-27.41
COC1=CC=C(C(NCC2=NC3=CC=C(F)C=C3S2)C(=O)[O-])C=C1F	REAL300018082308	0	38	-1.0	-52.60	350.02	6.83	-45.77
COC1=CC=C(C([NH2+]CC2=CC3=CC=CC=C3C(OC)=C2)C(=O)[O-])C=C1F	REAL300018082309	0	47	0.0	-35.92	385.58	9.91	-26.01
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C1	REAL300018082310	0	43	0.0	-36.54	356.09	6.69	-29.85
CCOC1=CN=CC(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C1	REAL300018082310	1	42	-1.0	-51.66	358.48	5.67	-45.99
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C1	REAL300018082311	0	44	0.0	-35.87	367.56	8.57	-27.30
CCOC1=CC(F)=CC(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C1	REAL300018082311	1	43	-1.0	-45.12	368.51	7.49	-37.63
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=C1	REAL300018082312	0	47	0.0	-37.50	376.62	8.90	-28.60
COC1=CC=C(C([NH2+]CC2=CC(C3CC3)=NN2C)C(=O)[O-])C=C1F	REAL300018082313	0	44	0.0	-35.41	363.44	7.97	-27.44
COC1=CC=C(C(NCC2=CC(C3CC3)=NN2C)C(=O)[O-])C=C1F	REAL300018082313	1	43	-1.0	-43.50	362.92	6.88	-36.62
COC1=CC=C(C(NC2CC[N@@H+]3CCCC3C2)C(=O)[O-])C=C1F	REAL300018082314	0	46	0.0	-48.13	343.83	7.80	-40.33
COC1=CC=C(C(NC2CC[N@H+]3CCCC3C2)C(=O)[O-])C=C1F	REAL300018082314	1	46	0.0	-59.61	349.71	8.01	-51.60
COC1=CC=C(C([NH2+]C2CC[N@@H+]3CCCC3C2)C(=O)[O-])C=C1F	REAL300018082314	1	47	1.0	-78.64	345.67	8.78	-69.86
COC1=CC=C(C([NH2+]C2CC[N@H+]3CCCC3C2)C(=O)[O-])C=C1F	REAL300018082314	1	47	1.0	-77.32	350.12	8.53	-68.79
COC1=CC=C(C([NH2+]C2CCC3(CCCCC3)CC2)C(=O)[O-])C=C1F	REAL300018082315	0	53	0.0	-31.39	378.16	10.14	-21.25
COC1=CC=C(C([NH2+]C(C)C(C)C2=CC=CC=C2)C(=O)[O-])C=C1F	REAL300018082316	0	46	0.0	-31.63	361.32	9.94	-21.69
COC1=CC=C(C([NH2+]C2CC3=C(C2)C2=CC=CC=C2N3)C(=O)[O-])C=C1F	REAL300018082317	0	45	0.0	-40.23	363.90	9.35	-30.88
COC1=CC=C(C([NH2+]CC2=CC=CC3=C(OC)C=CC=C23)C(=O)[O-])C=C1F	REAL300018082318	0	47	0.0	-35.13	375.08	9.66	-25.47
COC1=CC=C(C([NH2+]CC2=CC=NN2CC2CC2)C(=O)[O-])C=C1F	REAL300018082319	0	44	0.0	-33.44	362.47	8.27	-25.17
COC1=CC=C(C(NCC2=CC=NN2CC2CC2)C(=O)[O-])C=C1F	REAL300018082319	1	43	-1.0	-45.77	365.72	7.26	-38.51
COC1=CC=C(C([NH2+]C(C)CCC2=CC=CN=C2)C(=O)[O-])C=C1F	REAL300018082320	0	45	0.0	-35.49	361.49	8.60	-26.89
COC1=CC=C(C([NH2+]CC2=CC=CC(C(C)C)=C2)C(=O)[O-])C=C1F	REAL300018082321	0	46	0.0	-33.71	370.01	10.19	-23.52
COC1=CC=C(C(NCC2=CC=C(S(N)(=O)=O)O2)C(=O)[O-])C=C1F	REAL300018082322	0	38	-1.0	-51.66	349.53	0.38	-51.28
COC1=CC=C(C([NH2+]C2CC=C(C3=CC=C(F)C=C3)CC2)C(=O)[O-])C=C1F	REAL300018082323	0	48	0.0	-37.38	389.51	11.31	-26.07
COC1=CC=C(C([NH2+]C2CCC3(CCOCC3)CC2)C(=O)[O-])C=C1F	REAL300018082324	0	51	0.0	-35.13	368.70	7.76	-27.37
COC1=CC=C(C([NH2+]CC2=CN=CC(OC)=C2C)C(=O)[O-])C=C1F	REAL300018082325	0	43	0.0	-35.08	348.43	6.36	-28.72
COC1=CC=C(C(NCC2=CN=CC(OC)=C2C)C(=O)[O-])C=C1F	REAL300018082325	1	42	-1.0	-47.16	350.19	5.27	-41.89
CCC1=CNC(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=N1	REAL300018082326	0	39	-1.0	-47.31	334.70	5.40	-41.91
COC1=CC=C(C([NH2+]CCC2=CC=C(F)C=C2Cl)C(=O)[O-])C=C1F	REAL300018082327	0	40	0.0	-41.35	352.78	9.57	-31.78
COC1=CC=C(C(NCC2=CC3=CN=CC=C3O2)C(=O)[O-])C=C1F	REAL300018082328	0	38	-1.0	-53.71	334.76	6.06	-47.65
COC1=CC=C(C([NH2+]CC2=CC=C(C(F)(F)F)S2)C(=O)[O-])C=C1F	REAL300018082329	0	37	0.0	-37.64	340.04	8.56	-29.08
COC1=CC=C(C(NCC2=CC=C(C(F)(F)F)S2)C(=O)[O-])C=C1F	REAL300018082329	1	36	-1.0	-42.18	341.46	7.54	-34.64
COC1=CC=C(C([NH2+]CC2=CC3=C(C)C=CC=C3N2)C(=O)[O-])C=C1F	REAL300018082330	0	44	0.0	-35.12	362.64	8.87	-26.25
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)CC1	REAL300018082331	0	47	0.0	-36.72	363.54	7.64	-29.08
COC1=CC=C(C([NH2+]CC2=CSC(C(F)(F)F)=C2)C(=O)[O-])C=C1F	REAL300018082332	0	37	0.0	-38.15	340.43	8.43	-29.72
COC1=CC=C(C(NCC2=CSC(C(F)(F)F)=C2)C(=O)[O-])C=C1F	REAL300018082332	1	36	-1.0	-45.44	341.38	7.34	-38.10
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C(C)=C1	REAL300018082333	0	50	0.0	-33.12	393.77	9.79	-23.33
COC1=CC=C(C(NCC2=NC(C)=C(C)N2)C(=O)[O-])C=C1F	REAL300018082334	0	39	-1.0	-51.27	331.83	5.05	-46.22
COC1=CC=C(C([NH2+]CC2=CC=C(OC)C(OC3CC3)=C2)C(=O)[O-])C=C1F	REAL300018082335	0	49	0.0	-38.31	400.90	9.17	-29.14
COC1=CC=C(C([NH2+]C2CCC3(CCCC3)CC2)C(=O)[O-])C=C1F	REAL300018082336	0	50	0.0	-33.51	367.16	9.81	-23.70
COC1=CC=C(C([NH2+]CC2=CC=C(C(F)F)N=C2)C(=O)[O-])C=C1F	REAL300018082337	0	39	0.0	-38.87	340.53	7.38	-31.49
COC1=CC=C(C(NCC2=CC=C(C(F)F)N=C2)C(=O)[O-])C=C1F	REAL300018082337	1	38	-1.0	-46.81	341.33	6.39	-40.42
COC1=CC=C(C([NH2+]C2CCC3=CC=CC=C3CC2)C(=O)[O-])C=C1F	REAL300018082338	0	47	0.0	-32.74	361.59	10.29	-22.45
COC1=CC=C(C(NCC2=NC=C(Br)S2)C(=O)[O-])C=C1F	REAL300018082339	0	32	-1.0	-50.32	318.42	5.18	-45.14
CCC1(C)CCC([NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)CC1	REAL300018082340	0	49	0.0	-33.37	357.43	9.04	-24.33
COC1=CC=C(C([NH2+]C2CCCC3=CC=CC=C3C2)C(=O)[O-])C=C1F	REAL300018082341	0	47	0.0	-37.03	361.35	10.28	-26.75
COC1=CC=C(C([NH2+]CC2=CN(C)N=C2C(F)F)C(=O)[O-])C=C1F	REAL300018082342	0	40	0.0	-39.87	341.89	6.96	-32.91
COC1=CC=C(C(NCC2=CN(C)N=C2C(F)F)C(=O)[O-])C=C1F	REAL300018082342	1	39	-1.0	-57.71	346.48	5.87	-51.84
COC1=CC=C(C([NH2+]C(C)C2CCCCCC2)C(=O)[O-])C=C1F	REAL300018082343	0	49	0.0	-31.44	353.84	9.48	-21.96
COC1=CC=C(C(NC(C)C2=CC=C(C3=CC=CC=C3)C=N2)C(=O)[O-])C=C1F	REAL300018082344	0	48	-1.0	-47.82	392.72	9.54	-38.28
CCC1(CC)CCC([NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)CC1	REAL300018082345	0	52	0.0	-34.87	372.00	9.51	-25.36
COC1=CC=C(C([NH2+]CC2=CC=CC3=C2CCOC3)C(=O)[O-])C=C1F	REAL300018082346	0	45	0.0	-32.49	354.09	8.17	-24.32
COC1=CC=C(C([NH2+]CC2CC2C2=CC=C(F)C=C2)C(=O)[O-])C=C1F	REAL300018082347	0	44	0.0	-38.22	366.71	10.49	-27.73
COC1=CC=C(C([NH2+]C(C)CC2=COC3=CC=CC=C23)C(=O)[O-])C=C1F	REAL300018082348	0	46	0.0	-41.91	374.65	10.00	-31.91
COC1=CC=C(C([NH2+]CC2=CC=CC(S(N)(=O)=O)=C2)C(=O)[O-])C=C1F	REAL300018082349	0	42	0.0	-44.78	363.97	3.23	-41.55
COC1=CC=C(C(NCC2=CC=CC(S(N)(=O)=O)=C2)C(=O)[O-])C=C1F	REAL300018082349	1	41	-1.0	-57.52	366.40	2.20	-55.32
CCCN1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082350	0	43	0.0	-33.13	350.31	7.60	-25.53
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082350	1	42	-1.0	-45.77	354.31	6.47	-39.30
COC1=CC=C(C([NH2+]CC2=CC3=CC=C(C)C=C3N2)C(=O)[O-])C=C1F	REAL300018082351	0	44	0.0	-35.73	363.06	8.88	-26.85
COC1=CC=C(C([NH2+]CC2=C3CCCN3N=C2)C(=O)[O-])C=C1F	REAL300018082352	0	41	0.0	-34.59	336.28	6.89	-27.70
COC1=CC=C(C(NCC2=C3CCCN3N=C2)C(=O)[O-])C=C1F	REAL300018082352	1	40	-1.0	-55.99	338.62	5.88	-50.11
COC1=CC=C(C(NCC2=NN3CCCC3=C2)C(=O)[O-])C=C1F	REAL300018082353	0	40	-1.0	-56.66	336.20	5.71	-50.95
COC1=CC=C(C(NCC2=NC=C(C(F)(F)F)S2)C(=O)[O-])C=C1F	REAL300018082354	0	35	-1.0	-42.47	336.37	5.52	-36.95
COC1=CC=C(C([NH2+]C2CCCCC(C3=CC=CC=C3)C2)C(=O)[O-])C=C1F	REAL300018082355	0	53	0.0	-35.88	399.52	11.61	-24.27
COC1=CC=C(C([NH2+]C2CCC(C(C)C)C2)C(=O)[O-])C=C1F	REAL300018082356	0	46	0.0	-31.34	352.73	9.03	-22.31
COC1=CC=C(C(NCC2=CC3=CC=CN=C3O2)C(=O)[O-])C=C1F	REAL300018082357	0	38	-1.0	-55.44	332.32	4.67	-50.77
COC1=CC=C(C([NH2+]CC2=CC=C(C3=CC(C)=CC(C)=C3)C=C2)C(=O)[O-])C=C1F	REAL300018082358	0	53	0.0	-35.16	426.20	13.00	-22.16
COC1=CC=C(C([NH2+]CC2=CC=C(N3C=NC=N3)C(C)=C2)C(=O)[O-])C=C1F	REAL300018082359	0	46	0.0	-42.71	385.49	11.85	-30.86
COC1=CC=C(C([NH2+]C2CCCC(C)CC2)C(=O)[O-])C=C1F	REAL300018082360	0	46	0.0	-33.41	340.67	8.67	-24.74
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)CC1	REAL300018082361	0	49	0.0	-34.55	358.42	9.31	-25.24
COC1=CC=C(C([NH2+]C2CCCC(C)(C)CC2)C(=O)[O-])C=C1F	REAL300018082362	0	49	0.0	-33.20	349.44	8.84	-24.36
COC1=CC=C(C([NH2+]C2CCCC(C(C)(C)C)CC2)C(=O)[O-])C=C1F	REAL300018082363	0	55	0.0	-34.38	390.63	10.20	-24.18
COC1=CC=C(C([NH2+]C2CCN(C)C(C)C2)C(=O)[O-])C=C1F	REAL300018082364	0	45	0.0	-33.22	343.00	5.73	-27.49
COC1=CC=C(C(NC2CC[N@H+](C)C(C)C2)C(=O)[O-])C=C1F	REAL300018082364	1	45	0.0	-57.34	339.86	6.67	-50.67
COC1=CC=C(C(NC2CC[N@@H+](C)C(C)C2)C(=O)[O-])C=C1F	REAL300018082364	1	45	0.0	-48.74	340.79	7.47	-41.27
COC1=CC=C(C(NCC2=CC3=CC(F)=CC=C3O2)C(=O)[O-])C=C1F	REAL300018082365	0	39	-1.0	-51.85	346.44	7.87	-43.98
COC1=CC=C(C([NH2+]CC2=CC=C(OCC(F)F)C=C2)C(=O)[O-])C=C1F	REAL300018082366	0	44	0.0	-41.12	374.16	8.82	-32.30
COC1=CC=C(C([NH2+]CC2=CC3=C(C=C2OC(F)F)OCO3)C(=O)[O-])C=C1F	REAL300018082367	0	44	0.0	-37.13	373.70	6.57	-30.56
COC1=CC=C(C(NCC2=CC3=C(C=C2OC(F)F)OCO3)C(=O)[O-])C=C1F	REAL300018082367	1	43	-1.0	-47.75	374.97	5.46	-42.29
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C(Br)=C1	REAL300018082368	0	40	-1.0	-49.89	357.08	7.02	-42.87
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C(Br)=C1	REAL300018082368	1	41	0.0	-28.01	354.95	8.09	-19.92
COCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C1	REAL300018082369	0	44	0.0	-33.86	364.24	7.98	-25.88
COC1=CC=C(C(NCC2=CSC(CN(C)C)=N2)C(=O)[O-])C=C1F	REAL300018082370	0	43	-1.0	-46.17	373.30	3.87	-42.30
COC1=CC=C(C([NH2+]CC2=CC=C(SC3=CC=CC=C3)C=C2)C(=O)[O-])C=C1F	REAL300018082371	0	48	0.0	-36.99	411.70	12.42	-24.57
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082372	0	54	0.0	-41.79	416.49	9.19	-32.60
COC1=CC=C(C([NH2+]CCC2=CC=C(C)C=C2)C(=O)[O-])C=C1F	REAL300018082373	0	43	0.0	-37.47	354.02	9.77	-27.70
COC1=CC=C(C([NH2+]CC2=CC(OC)=C(OC)C=C2C)C(=O)[O-])C=C1F	REAL300018082374	0	48	0.0	-36.21	382.71	8.06	-28.15
COC1=CC=C(C([NH2+]CC2=CC=CC=C2C2CC2)C(=O)[O-])C=C1F	REAL300018082375	0	44	0.0	-32.19	350.31	10.20	-21.99
COC1=CC=C(C([NH2+]CC2=CC(Br)=C(C)S2)C(=O)[O-])C=C1F	REAL300018082376	0	37	0.0	-32.71	341.77	8.76	-23.95
COC1=CC=C(C([NH2+]CCC2=CC=C(F)C=C2F)C(=O)[O-])C=C1F	REAL300018082377	0	40	0.0	-43.10	344.48	9.19	-33.91
COC1=CC=C(C([NH2+]CCC2=CC(C)=CC(C)=C2)C(=O)[O-])C=C1F	REAL300018082378	0	46	0.0	-37.42	375.43	10.42	-27.00
COC1=CC=C(C([NH2+]C(C)CC2=CC=C(OC)C(OC)=C2C)C(=O)[O-])C=C1F	REAL300018082379	0	54	0.0	-43.11	420.81	9.37	-33.74
COC1=CC=C(N2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(OC)C(F)=C3)C=N2)C=C1	REAL300018082380	0	48	0.0	-41.34	399.43	8.82	-32.52
COC1=CC=C(N2C=C(CNC(C(=O)[O-])C3=CC=C(OC)C(F)=C3)C=N2)C=C1	REAL300018082380	1	47	-1.0	-49.46	400.24	7.82	-41.64
COC1=CC=C(C([NH2+]C(C)CCC2=CSC=C2)C(=O)[O-])C=C1F	REAL300018082381	0	43	0.0	-35.07	353.69	9.28	-25.79
COCCC1=CC=C(OCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=C1	REAL300018082382	0	54	0.0	-31.55	431.42	8.99	-22.56
COC1=CC=C(C([NH2+]C2CCCC(C3=CC=C(Cl)C=C3)C2)C(=O)[O-])C=C1F	REAL300018082383	0	50	0.0	-34.66	403.52	11.63	-23.03
COC1=CC=C(C([NH2+]CC2=CC(C3=CC=CC=N3)=NN2)C(=O)[O-])C=C1F	REAL300018082384	0	43	0.0	-36.74	365.36	6.49	-30.25
COC1=CC=C(C(NCC2=CC(C3=CC=CC=N3)=NN2)C(=O)[O-])C=C1F	REAL300018082384	1	42	-1.0	-48.97	366.94	5.43	-43.54
COC1=CC=C(C([NH2+]C(C)CC2=CN(C)N=C2)C(=O)[O-])C=C1F	REAL300018082385	0	43	0.0	-36.63	348.91	7.35	-29.28
COC1=CC=C(C([NH2+]CC2=CN=C3C(=C2)C=NN3C)C(=O)[O-])C=C1F	REAL300018082386	0	42	0.0	-40.70	355.42	7.44	-33.26
COC1=CC=C(C([NH2+]C(C)CCC2=CC=C(F)C=C2F)C(=O)[O-])C=C1F	REAL300018082387	0	46	0.0	-37.70	378.51	10.49	-27.21
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082388	0	49	0.0	-33.73	385.31	10.73	-23.00
COCC(CC1CCOCC1)[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082389	0	51	0.0	-30.99	389.27	6.50	-24.49
COC1=CC=C(C([NH2+]CCCC2=CN(C)N=C2)C(=O)[O-])C=C1F	REAL300018082390	0	43	0.0	-40.38	355.61	7.62	-32.76
COC1=CC=C(C([NH2+]CC2=CN=C(N3CCN(C)CC3)N=C2)C(=O)[O-])C=C1F	REAL300018082391	0	52	0.0	-38.76	414.50	6.60	-32.16
COC1=CC=C(C([NH2+]CC2=CN=C(N3CC[NH+](C)CC3)N=C2)C(=O)[O-])C=C1F	REAL300018082391	1	53	1.0	-72.27	416.05	8.94	-63.33
COC1=CC=C(C([NH2+]C2CC=C(C3=CC=C(Cl)C=C3)CC2)C(=O)[O-])C=C1F	REAL300018082392	0	48	0.0	-36.75	399.83	11.76	-24.99
COC1=CC=C(C(NCC2=C(C3CC3)N(C3=CC=CC=C3)N=N2)C(=O)[O-])C=C1F	REAL300018082393	0	49	-1.0	-63.56	402.74	8.91	-54.65
COC1=CC=C(C(NCC2=NC3=C(CC(C)CC3)S2)C(=O)[O-])C=C1F	REAL300018082394	0	45	-1.0	-54.94	381.26	7.67	-47.27
CCC1=CN=C(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)S1	REAL300018082395	0	38	-1.0	-53.81	340.13	6.03	-47.78
COC1=CC=C(C([NH2+]CC2=CC=C(F)N=C2)C(=O)[O-])C=C1F	REAL300018082396	0	36	0.0	-38.00	312.39	6.48	-31.52
COC1=CC=C(C(NCC2=CC=C(F)N=C2)C(=O)[O-])C=C1F	REAL300018082396	1	35	-1.0	-44.01	312.02	5.36	-38.65
COC1=CC=C(C([NH2+]C2CCC3COCCC3C2)C(=O)[O-])C=C1F	REAL300018082397	0	48	0.0	-34.78	361.96	7.62	-27.16
COC1=CC=C(C([NH2+]C2CC3(C2)COC(C)(C)C3)C(=O)[O-])C=C1F	REAL300018082398	0	48	0.0	-39.04	374.15	7.82	-31.22
COC1=CC=C(C([NH2+]C2CC3(C2)COC(C)C3)C(=O)[O-])C=C1F	REAL300018082399	0	45	0.0	-39.24	355.12	7.18	-32.06
COC1=CC=C(C([NH2+]C2CCOC3=CC=CC=C3C2)C(=O)[O-])C=C1F	REAL300018082400	0	45	0.0	-35.38	355.10	8.54	-26.84
COC1=CC=C(C([NH2+]C2CCCC3=C(C=CS3)C2)C(=O)[O-])C=C1F	REAL300018082401	0	44	0.0	-37.43	353.95	9.47	-27.96
COC1=CC=C(C([NH2+]CC2=C3C(=CC=C2)N=CN3C)C(=O)[O-])C=C1F	REAL300018082402	0	43	0.0	-37.08	349.50	9.55	-27.53
COC1=CC=C(C)C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C1	REAL300018082403	0	44	0.0	-31.04	350.41	8.07	-22.97
COC1=CC=C(C(NCC2=NOC(C3CCC3)=C2)C(=O)[O-])C=C1F	REAL300018082404	0	42	-1.0	-51.83	354.82	7.45	-44.38
COC1=CC=C(C(NCC2=NOC(C3(C)CC3)=C2)C(=O)[O-])C=C1F	REAL300018082405	0	42	-1.0	-55.74	358.42	7.43	-48.31
CCC1=CC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082406	0	43	0.0	-30.89	342.73	9.53	-21.36
COC1=CC=C(C([NH2+]CC2=CC(C)=CC(F)=C2)C(=O)[O-])C=C1F	REAL300018082407	0	40	0.0	-37.12	338.93	9.04	-28.08
COC1=CC=C(C([NH2+]CC2=CC=C(C)C(C)=C2C)C(=O)[O-])C=C1F	REAL300018082408	0	46	0.0	-32.32	360.66	10.03	-22.29
COC1=CC=C(C([NH2+]CC2=CN=C3CCCCCN23)C(=O)[O-])C=C1F	REAL300018082409	0	47	0.0	-37.49	365.88	8.68	-28.81
COC1=CC=C(C(NCC2=CN=C3CCCCCN23)C(=O)[O-])C=C1F	REAL300018082409	1	46	-1.0	-50.34	368.22	7.66	-42.68
COC1=CC=C2SC(C[NH2+]C(C(=O)[O-])C3=CC=C(OC)C(F)=C3)=CC2=C1	REAL300018082410	0	44	0.0	-37.07	378.05	9.13	-27.94
COC1=CC=C(C(NCC2=CC(C3=CC=CC=C3)=NO2)C(=O)[O-])C=C1F	REAL300018082411	0	42	-1.0	-48.20	366.90	8.47	-39.73
CCN1CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(OC)C(F)=C3)=CC=C21	REAL300018082412	0	49	0.0	-34.34	389.11	8.90	-25.44
COC1=CC=C(C([NH2+]C2CCC3(COC(C)(C)C3)CC2)C(=O)[O-])C=C1F	REAL300018082413	0	54	0.0	-34.67	397.63	8.61	-26.06
COC1=CC=C(C([NH2+]CC2=CC=C(SC)C(Cl)=C2)C(=O)[O-])C=C1F	REAL300018082414	0	41	0.0	-35.04	366.33	9.78	-25.26
COC1=CC=C(C([NH2+]CC2=CC=C(C3CC3)C(C)=C2)C(=O)[O-])C=C1F	REAL300018082415	0	47	0.0	-33.80	378.14	10.92	-22.88
COC1=CC=C(C([NH2+]C2CCCC3=C(C=CC=C3OC)C2)C(=O)[O-])C=C1F	REAL300018082416	0	51	0.0	-38.26	389.27	9.66	-28.60
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=CC=N1	REAL300018082417	0	43	0.0	-39.29	360.05	5.95	-33.34
CCOC1=CC(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=CC=N1	REAL300018082417	1	42	-1.0	-52.96	361.09	4.91	-48.05
COC1=CC=C(C([NH2+]CC2=CC=C(C)C(C3CC3)=C2)C(=O)[O-])C=C1F	REAL300018082418	0	47	0.0	-33.02	378.16	10.93	-22.09
COC1=CC=C(C([NH2+]CC2=CC=C(N3C=CC(C)=N3)C=C2C)C(=O)[O-])C=C1F	REAL300018082419	0	50	0.0	-39.77	401.23	10.55	-29.22
COC1=CC=C(C([NH2+]C2CC(C3CCC3)C2)C(=O)[O-])C=C1F	REAL300018082420	0	44	0.0	-36.06	342.87	9.09	-26.97
COC1=CC=C(C(NCC2=CN=C(C3CCOCC3)O2)C(=O)[O-])C=C1F	REAL300018082421	0	46	-1.0	-49.94	384.22	3.77	-46.17
COC1=CC=C(C(NCC2=NOC(C3CC3)=C2)C(=O)[O-])C=C1F	REAL300018082422	0	39	-1.0	-55.94	339.41	7.01	-48.93
COC1=CC=C(C([NH2+]CC2=CC=C3OC(C)C(C)C3=C2)C(=O)[O-])C=C1F	REAL300018082423	0	48	0.0	-36.00	383.21	9.39	-26.61
COC1=CC=C(C([NH2+]CC2=CC=C(C)C(OC(F)F)=C2)C(=O)[O-])C=C1F	REAL300018082424	0	44	0.0	-37.95	368.51	8.58	-29.37
COC1=CC=C(C([NH2+]CC2=CC(C(C)C)=CC=C2O)C(=O)[O-])C=C1F	REAL300018082425	0	47	0.0	-32.74	377.69	7.59	-25.15
COC1=CC=C(C([NH2+]CC2=C(C)C(C(F)(F)F)=NN2)C(=O)[O-])C=C1F	REAL300018082426	0	40	0.0	-37.38	346.62	6.21	-31.17
COC1=CC=C(C(NCC2=C(C)C(C(F)(F)F)=NN2)C(=O)[O-])C=C1F	REAL300018082426	1	39	-1.0	-45.33	350.66	5.20	-40.13
COC1=CC=C(C([NH2+]C2CCC3(CCC3)CC2)C(=O)[O-])C=C1F	REAL300018082427	0	47	0.0	-35.33	353.72	9.31	-26.02
COC1=CC=C(C([NH2+]CC2=CC=C(C)C(O)=C2)C(=O)[O-])C=C1F	REAL300018082428	0	41	0.0	-36.65	342.20	6.22	-30.43
COC1=CC=C(C(NCC2=CC=C(C)C(O)=C2)C(=O)[O-])C=C1F	REAL300018082428	1	40	-1.0	-49.53	343.26	5.16	-44.37
COC1=CC=C(C(NCC2=NC(C3CC3)=CS2)C(=O)[O-])C=C1F	REAL300018082429	0	39	-1.0	-45.86	345.31	6.41	-39.45
COC1=CC=C(C(NCC2=CN(CC3CC3)N=N2)C(=O)[O-])C=C1F	REAL300018082430	0	42	-1.0	-57.18	360.27	6.10	-51.08
COC1=CC=C(C([NH2+]CC2=CC=C3CCOC3=C2)C(=O)[O-])C=C1F	REAL300018082431	0	42	0.0	-38.07	346.97	8.16	-29.91
COC1=CC=C(C(NCC2=NC3=C(CCCC3)N2)C(=O)[O-])C=C1F	REAL300018082432	0	43	-1.0	-51.67	353.69	6.27	-45.40
COC1=CC=C(C([NH2+]CC2=CC=C3COCCC3=C2)C(=O)[O-])C=C1F	REAL300018082433	0	45	0.0	-35.15	363.52	8.37	-26.78
COC1=CC=C(C([NH2+]CC2=CN=CC(C3=CC=CN=C3)=C2)C(=O)[O-])C=C1F	REAL300018082434	0	45	0.0	-39.59	375.40	8.15	-31.44
COC1=CC=C(C([NH2+]C2CC(COCC3=CC=CC=C3)C2)C(=O)[O-])C=C1F	REAL300018082435	0	51	0.0	-40.84	407.43	10.01	-30.83
COC1=CC=C(C([NH2+]CC2=CC=CC(SC)=C2)C(=O)[O-])C=C1F	REAL300018082436	0	41	0.0	-32.95	351.32	9.33	-23.62
COC1=CC=C(C([NH2+]C2CCC3=CC(Cl)=CC=C3C2)C(=O)[O-])C=C1F	REAL300018082437	0	44	0.0	-38.84	363.71	10.29	-28.55
COC1=CC=C(C([NH2+]C2CC3C(C2)C3(C)C)C(=O)[O-])C=C1F	REAL300018082438	0	44	0.0	-30.42	335.38	8.78	-21.64
CCN1C=CC(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=N1	REAL300018082439	0	39	-1.0	-52.98	335.15	5.78	-47.20
COC1=CC=C(C(NCC2=CC=C(CC3CC3)S2)C(=O)[O-])C=C1F	REAL300018082440	0	43	-1.0	-46.99	374.86	9.45	-37.54
COC1=CC=C(C([NH2+]CC2=CC=C(CC3CC3)S2)C(=O)[O-])C=C1F	REAL300018082440	1	44	0.0	-30.71	375.00	10.53	-20.18
COC1=CC=C(C([NH2+]CC2=CC=C(OC3CC3)C=C2)C(=O)[O-])C=C1F	REAL300018082441	0	45	0.0	-36.71	371.66	9.28	-27.43
COC1=CC=C(C([NH2+]CC2=CC=C(OC(F)(F)F)C=C2F)C(=O)[O-])C=C1F	REAL300018082442	0	41	0.0	-30.30	360.74	8.06	-22.24
COC1=CC=C(C(NCC2=CC=C(OC(F)(F)F)C=C2F)C(=O)[O-])C=C1F	REAL300018082442	1	40	-1.0	-51.77	363.74	7.08	-44.69
COC1=CC=C(C([NH2+]CC2=CC=C(N3C=CN=C3C)C=C2C)C(=O)[O-])C=C1F	REAL300018082443	0	50	0.0	-38.34	400.65	11.24	-27.10
COC1=CC=C(C([NH2+]CC2=CC=C(N3C=NC(C)=C3C)C=C2)C(=O)[O-])C=C1F	REAL300018082444	0	50	0.0	-40.65	407.52	11.89	-28.76
COC1=CC=C(C([NH2+]CC2=CC=C(C3CC3)C(C3CC3)=C2)C(=O)[O-])C=C1F	REAL300018082445	0	51	0.0	-32.81	404.78	12.31	-20.50
COC1=CC=C(C([NH2+]CC2=CC=C(CC[NH+](C)C)C=C2)C(=O)[O-])C=C1F	REAL300018082446	0	52	1.0	-71.98	411.95	11.06	-60.92
COC1=CC=C(C(NCC2=C(C)C3=CC(F)=CC=C3O2)C(=O)[O-])C=C1F	REAL300018082447	0	42	-1.0	-48.32	365.28	8.46	-39.86
COC1=CC=C(C([NH2+]C(C)CC2=CC=C(Cl)C=C2F)C(=O)[O-])C=C1F	REAL300018082448	0	43	0.0	-32.63	364.12	10.10	-22.53
COC1=CC=C(C([NH2+]CC2=CC(C3=CC=CC=C3)=NN2C)C(=O)[O-])C=C1F	REAL300018082449	0	47	0.0	-38.47	389.88	9.40	-29.07
COC1=CC=C(C(NCC2=CC(C3=CC=CC=C3)=NN2C)C(=O)[O-])C=C1F	REAL300018082449	1	46	-1.0	-52.83	392.26	8.38	-44.45
CCCN1C=CC(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=N1	REAL300018082450	0	42	-1.0	-52.85	356.50	6.57	-46.28
COC1=CC=C(C(NCC2=NN(C(C)C)C=C2)C(=O)[O-])C=C1F	REAL300018082451	0	42	-1.0	-54.87	353.83	6.31	-48.56
COC1=CC=C(C([NH2+]CC2=CN=CC(C(C)(C)C)=C2)C(=O)[O-])C=C1F	REAL300018082452	0	48	0.0	-33.83	381.20	8.78	-25.05
COC1=CC=C(C(NCC2=CN=CC(C(C)(C)C)=C2)C(=O)[O-])C=C1F	REAL300018082452	1	47	-1.0	-49.84	383.58	7.75	-42.09
COC1=CC=C(C(NCC2=NN(CC(F)(F)F)C=C2)C(=O)[O-])C=C1F	REAL300018082453	0	39	-1.0	-55.63	353.02	6.26	-49.37
COC1=CC=C(C([NH2+]CC2=NN(CC(F)(F)F)C=C2)C(=O)[O-])C=C1F	REAL300018082453	1	40	0.0	-35.28	353.41	7.38	-27.90
COC1=CC=C(C(NCC2=NC3=C(CCCC3)N2C)C(=O)[O-])C=C1F	REAL300018082454	0	46	-1.0	-60.36	374.66	7.99	-52.37
COC1=CC=C(C([NH2+]CC2=CC=CC(C)=N2)C(=O)[O-])C=C1F	REAL300018082455	0	39	0.0	-29.75	326.37	7.07	-22.68
COC1=CC=C(C(NCC2=CC=CC(C)=N2)C(=O)[O-])C=C1F	REAL300018082455	1	38	-1.0	-56.93	327.40	6.09	-50.84
COC1=CC=C(C(NCC2=CC3=CC=CC=C3C=N2)C(=O)[O-])C=C1F	REAL300018082456	0	41	-1.0	-57.64	351.99	7.71	-49.93
COC1=CC=C(C([NH2+]CC2=CC=C(C)C(OC)=N2)C(=O)[O-])C=C1F	REAL300018082457	0	43	0.0	-30.38	357.11	5.67	-24.71
COC1=CC=C(C(NCC2=CC=C(C)C(OC)=N2)C(=O)[O-])C=C1F	REAL300018082457	1	42	-1.0	-57.05	359.45	4.66	-52.39
COC1=CC=C(C([NH2+]CC2=CC=CC(C(F)F)=C2F)C(=O)[O-])C=C1F	REAL300018082458	0	40	0.0	-31.84	347.76	9.18	-22.66
COC1=CC=C(C(NCC2=CC=CC(C(F)F)=C2F)C(=O)[O-])C=C1F	REAL300018082458	1	39	-1.0	-60.07	349.34	8.13	-51.94
COC1=CC=C(C([NH2+]CC2=CC=CC3=C2COCC3)C(=O)[O-])C=C1F	REAL300018082459	0	45	0.0	-35.13	357.33	8.31	-26.82
CCOC1=CC=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082460	0	44	0.0	-32.81	376.52	9.07	-23.74
CCOC1=CC=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082460	1	43	-1.0	-47.68	377.75	7.97	-39.71
COC1=CC=C(C(NCC2=CC3=C(CCCC3)O2)C(=O)[O-])C=C1F	REAL300018082461	0	43	-1.0	-49.91	353.94	8.03	-41.88
CCC(C)N1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082462	0	46	0.0	-33.54	371.91	8.09	-25.45
CCC(C)N1N=CC=C1CNC(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082462	1	45	-1.0	-46.60	372.07	6.97	-39.63
COC1=CC=C(C([NH2+]CC2=CN(C3CCCCC3)N=C2)C(=O)[O-])C=C1F	REAL300018082463	0	50	0.0	-33.44	393.83	9.30	-24.14
COC1=CC=C(C(NCC2=CN(C3CCCCC3)N=C2)C(=O)[O-])C=C1F	REAL300018082463	1	49	-1.0	-46.45	394.32	8.24	-38.21
COC1=CC=C(C([NH2+]C2CC3CCCCC3C2)C(=O)[O-])C=C1F	REAL300018082464	0	47	0.0	-32.45	353.49	9.46	-22.99
COC1=CC=C(C([NH2+]CC2=CC=CC(C(C)(C)C)=C2OC)C(=O)[O-])C=C1F	REAL300018082465	0	53	0.0	-32.41	404.76	10.07	-22.34
COC1=CC=C(C(NCC2=CC=CC(C(C)(C)C)=C2OC)C(=O)[O-])C=C1F	REAL300018082465	1	52	-1.0	-48.66	403.95	8.94	-39.72
COC1=CC=C(C(NCC2=NC(Br)=CN2C)C(=O)[O-])C=C1F	REAL300018082466	0	36	-1.0	-45.71	332.20	6.15	-39.56
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=N1	REAL300018082467	0	43	0.0	-36.29	352.22	5.50	-30.79
COC1=CC(C)=C(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=N1	REAL300018082467	1	42	-1.0	-44.94	351.17	4.44	-40.50
COC1=CC=C(C(NCC2=NC3=CC=CC=C3S2)C(=O)[O-])C=C1F	REAL300018082468	0	38	-1.0	-56.99	343.60	6.76	-50.23
COC1=CC=CC(C2CC([NH2+]C(C(=O)[O-])C3=CC=C(OC)C(F)=C3)C2)=C1	REAL300018082469	0	48	0.0	-37.55	379.77	9.22	-28.33
COC1=CC=C(C([NH2+]C2CC(C3=NC(C)=NO3)C2)C(=O)[O-])C=C1F	REAL300018082470	0	42	0.0	-48.56	348.74	5.71	-42.85
COC1=CC=C(C([NH2+]C2CC(C3CCOCC3)C2)C(=O)[O-])C=C1F	REAL300018082471	0	48	0.0	-38.39	372.71	8.03	-30.36
CCCN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082472	0	43	0.0	-37.14	354.59	9.13	-28.01
CCCN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082472	1	42	-1.0	-53.87	350.27	8.20	-45.67
COC1=CC=C(C([NH2+]CC=CC2=CC=C3OCOC3=C2)C(=O)[O-])C=C1F	REAL300018082473	0	44	0.0	-41.33	366.90	8.24	-33.09
COC1=CC=C(C([NH2+]CC2=CC=C(CC3CCC3)C=C2)C(=O)[O-])C=C1F	REAL300018082474	0	50	0.0	-32.80	400.29	11.78	-21.02
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C(C)=C1	REAL300018082475	0	50	0.0	-39.66	391.32	9.39	-30.27
CCC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=NN1CC	REAL300018082476	0	46	0.0	-31.66	368.81	8.18	-23.48
CCC1=C(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=NN1CC	REAL300018082476	1	45	-1.0	-48.62	376.07	7.24	-41.38
COC1=CC=C(C([NH2+]CC2=C(C)OC=C2C(F)(F)F)C(=O)[O-])C=C1F	REAL300018082477	0	40	0.0	-28.21	350.47	8.09	-20.12
COC1=CC=C(C(NCC2=C(C)OC=C2C(F)(F)F)C(=O)[O-])C=C1F	REAL300018082477	1	39	-1.0	-44.57	351.29	6.99	-37.58
COC1=CC=C(C([NH2+]CC2=CC=CC(C(C)(F)F)=C2)C(=O)[O-])C=C1F	REAL300018082478	0	43	0.0	-33.96	364.31	9.84	-24.12
COC1=CC=C(C([NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C(=O)[O-])C=C1F	REAL300018082479	0	43	0.0	-39.57	374.06	9.10	-30.47
COC1=CC=C(C(NCC2=CC=C(C3=CSC=C3)N=C2)C(=O)[O-])C=C1F	REAL300018082479	1	42	-1.0	-49.03	373.54	8.01	-41.02
COC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C(C)=C1	REAL300018082480	0	53	0.0	-37.58	407.99	10.11	-27.47
COC1=CC=C(C([NH2+]C2CC3CCCCCC3C2)C(=O)[O-])C=C1F	REAL300018082481	0	50	0.0	-34.26	361.66	9.79	-24.47
COC1=CC=C(C([NH2+]C2CCC(C)C3=CC=CC=C3C2)C(=O)[O-])C=C1F	REAL300018082482	0	50	0.0	-36.98	371.43	10.52	-26.46
COC1=CC=C(C([NH2+]CC2=CC=C(C3=CSC=C3)C=C2)C(=O)[O-])C=C1F	REAL300018082483	0	44	0.0	-35.81	376.68	10.73	-25.08
CCOC1=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=CC=C1O	REAL300018082484	0	54	0.0	-40.41	425.82	8.40	-32.01
COC1=CC=C(C([NH2+]CC2=CC=CC3=CC(Cl)=CC=C32)C(=O)[O-])C=C1F	REAL300018082485	0	43	0.0	-32.80	366.86	10.89	-21.91
COC1=CC=C(C([NH2+]CC2=CC=CC(SC(F)(F)F)=C2)C(=O)[O-])C=C1F	REAL300018082486	0	41	0.0	-34.90	367.50	9.77	-25.13
COC1=CC=C(C([NH2+]CC2=CC=C3CCOCC3=C2)C(=O)[O-])C=C1F	REAL300018082487	0	45	0.0	-34.89	363.51	8.37	-26.52
COC1=CC=C(C([NH2+]CC2=C(C)C3=CC=C(F)C=C3S2)C(=O)[O-])C=C1F	REAL300018082488	0	43	0.0	-37.50	371.66	10.45	-27.05
COC1=CC=C(C([NH2+]CC2=CC(C3=CC=NC=C3)=NN2)C(=O)[O-])C=C1F	REAL300018082489	0	43	0.0	-38.98	363.80	6.42	-32.56
COC1=CC=C(C(NCC2=CC(C3=CC=NC=C3)=NN2)C(=O)[O-])C=C1F	REAL300018082489	1	42	-1.0	-49.24	366.56	5.48	-43.76
COC1=CC=C(C([NH2+]CC=CC2=CC=NC=C2)C(=O)[O-])C=C1F	REAL300018082490	0	40	0.0	-38.42	337.16	7.84	-30.58
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)N=C1	REAL300018082491	0	42	0.0	-29.52	347.70	7.86	-21.66
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)N=C1	REAL300018082491	1	41	-1.0	-52.61	348.63	6.79	-45.82
COC1=CC=C(C([NH2+]CC2=CC=C(OC)C(OCCO)=C2)C(=O)[O-])C=C1F	REAL300018082492	0	49	0.0	-39.36	401.15	5.29	-34.07
COC1=CC=C(C([NH2+]CC2=CC3=CN=CC=C3C=C2)C(=O)[O-])C=C1F	REAL300018082493	0	42	0.0	-37.96	350.81	8.77	-29.19
COC1=CC=C(C([NH2+]CC2=C3OC(C)=CC3=CC=C2)C(=O)[O-])C=C1F	REAL300018082494	0	43	0.0	-37.70	360.34	9.45	-28.25
COC1=CC=C(C([NH2+]CC2=CC=C(C(F)(F)F)C=C2F)C(=O)[O-])C=C1F	REAL300018082495	0	40	0.0	-39.67	354.10	9.32	-30.35
COC1=CC=C(C(NCC2=CC=C(C(F)(F)F)C=C2F)C(=O)[O-])C=C1F	REAL300018082495	1	39	-1.0	-52.95	356.48	8.30	-44.65
COC1=CC=C(C([NH2+]CC2=CC=C(OC(C)C)C(F)=C2)C(=O)[O-])C=C1F	REAL300018082496	0	47	0.0	-35.52	384.70	9.17	-26.35
COC1=CC=C(C(NCC2=CC=C(OC(C)C)C(F)=C2)C(=O)[O-])C=C1F	REAL300018082496	1	46	-1.0	-51.47	387.44	8.23	-43.24
COC1=CC=C(C(NCC2=CC(C)=NN2C2CCCC2)C(=O)[O-])C=C1F	REAL300018082497	0	49	-1.0	-44.37	398.83	8.27	-36.10
COC1=CC=C(C([NH2+]CC2=CC=NN2CC(F)F)C(=O)[O-])C=C1F	REAL300018082498	0	40	0.0	-36.77	339.85	7.05	-29.72
COC1=CC=C(C(NCC2=CC=NN2CC(F)F)C(=O)[O-])C=C1F	REAL300018082498	1	39	-1.0	-45.37	346.10	5.96	-39.41
COC1=CC=C(C([NH2+]CC2=CC3=C[NH+]=CC=C3N2)C(=O)[O-])C=C1F	REAL300018082499	0	41	1.0	-70.59	339.23	6.92	-63.67
COC1=CC=C(C([NH2+]CC2=CN(C3=CC=CC(F)=C3)N=C2)C(=O)[O-])C=C1F	REAL300018082500	0	44	0.0	-38.53	376.34	9.60	-28.93
COC1=CC=C(C(NCC2=CN(C3=CC=CC(F)=C3)N=C2)C(=O)[O-])C=C1F	REAL300018082500	1	43	-1.0	-51.07	376.08	8.57	-42.50
COC1=CC=C(C(NCC2=NN(C3CCC3)C=C2)C(=O)[O-])C=C1F	REAL300018082501	0	43	-1.0	-58.21	356.95	6.86	-51.35
COC1=CC=C(C(NCC2=NN(CC(F)F)C=C2)C(=O)[O-])C=C1F	REAL300018082502	0	39	-1.0	-61.35	347.09	6.18	-55.17
COC1=CC=C(C([NH2+]CC2=NN(CC(F)F)C=C2)C(=O)[O-])C=C1F	REAL300018082502	1	40	0.0	-34.25	347.38	7.21	-27.04
COC1=CC=C(C(NCC2=NN(C3CC3(F)F)C=C2)C(=O)[O-])C=C1F	REAL300018082503	0	40	-1.0	-59.43	355.59	6.64	-52.79
COC1=CC=C(C([NH2+]CC2=NN(C3CC3(F)F)C=C2)C(=O)[O-])C=C1F	REAL300018082503	1	41	0.0	-34.87	357.05	7.75	-27.12
COC1=CC=C(C(NCC2=NC(C)=CN2C)C(=O)[O-])C=C1F	REAL300018082504	0	39	-1.0	-58.82	333.51	6.27	-52.55
COC1=CC=C(C([NH2+]C2CC3CCCC(C3)C2)C(=O)[O-])C=C1F	REAL300018082505	0	47	0.0	-35.90	343.93	9.07	-26.83
COC1=CC=C(C(NCC2=NN(C3CCCC3)C=C2)C(=O)[O-])C=C1F	REAL300018082506	0	46	-1.0	-54.18	375.43	7.55	-46.63
COC1=CC=C(C([NH2+]CC2=C3OC=CC3=C(F)C=C2)C(=O)[O-])C=C1F	REAL300018082507	0	40	0.0	-32.54	342.95	8.65	-23.89
COC1=CC=C(C([NH2+]CC2=C3OC=CC3=CC(Cl)=C2)C(=O)[O-])C=C1F	REAL300018082508	0	40	0.0	-35.65	353.87	9.12	-26.53
COC1=CC=C(C([NH2+]CC=CC2=CC=CC=C2)C(=O)[O-])C=C1F	REAL300018082509	0	41	0.0	-35.08	342.14	9.61	-25.47
COC1=CC=C2SC(CNC(C(=O)[O-])C3=CC=C(OC)C(F)=C3)=NC2=C1	REAL300018082510	0	42	-1.0	-48.81	370.86	5.93	-42.88
COC1=CC=C(C(NCC2=NN(C)C(C3=CC=CO3)=C2)C(=O)[O-])C=C1F	REAL300018082511	0	43	-1.0	-55.88	373.54	6.63	-49.25
COC1=CC=C(C([NH2+]CC2=CC=C(C3CCCCC3)C=C2)C(=O)[O-])C=C1F	REAL300018082512	0	53	0.0	-32.89	411.66	12.09	-20.80
COC1=CC=C(C([NH2+]CC2=CN(C3CCC3)N=C2C)C(=O)[O-])C=C1F	REAL300018082513	0	47	0.0	-33.46	377.00	8.62	-24.84
COC1=CC=C(C(NCC2=CN(C3CCC3)N=C2C)C(=O)[O-])C=C1F	REAL300018082513	1	46	-1.0	-49.73	378.75	7.56	-42.17
COC1=CC=C(C([NH2+]CC=CC2=CC=CC=C2OC)C(=O)[O-])C=C1F	REAL300018082514	0	45	0.0	-34.93	370.52	8.96	-25.97
COC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CC=N3)N=C2)C(=O)[O-])C=C1F	REAL300018082515	0	45	0.0	-38.63	378.99	8.63	-30.00
COC1=CC=C(C(NCC2=CC=C(C3=CC=CC=N3)N=C2)C(=O)[O-])C=C1F	REAL300018082515	1	44	-1.0	-49.64	379.94	7.54	-42.10
COC1=CC=C(C(NCC2=CC(C3=CC=CO3)=NN2C)C(=O)[O-])C=C1F	REAL300018082516	0	43	-1.0	-45.24	374.05	6.45	-38.79
COC1=CC=C(C([NH2+]C2CCCN(C(C)(C)C)C2)C(=O)[O-])C=C1F	REAL300018082517	0	51	0.0	-30.58	373.94	6.79	-23.79
COC1=CC=C(C(NC2CCC[N@@H+](C(C)(C)C)C2)C(=O)[O-])C=C1F	REAL300018082517	1	51	0.0	-49.85	370.55	7.75	-42.10
COC1=CC=C(C(NC2CCC[N@H+](C(C)(C)C)C2)C(=O)[O-])C=C1F	REAL300018082517	1	51	0.0	-47.10	365.97	8.27	-38.83
COC1=CC=C(C([NH2+]CC2=CC=C(CC3=CC=CC=C3)C=C2)C(=O)[O-])C=C1F	REAL300018082518	0	50	0.0	-34.51	411.97	12.72	-21.79
COC1=CC=C(C(NCC2=CC(C3=CC=CC=C3)=CC=N2)C(=O)[O-])C=C1F	REAL300018082519	0	45	-1.0	-50.77	380.19	8.82	-41.95
COC1=CC=C(C([NH2+]C2CCC(C3=CC=C(C)C=C3)CC2)C(=O)[O-])C=C1F	REAL300018082520	0	53	0.0	-35.69	407.25	11.76	-23.93
COC1=CC=C(C([NH2+]CC2=CC=C(CF)C=C2)C(=O)[O-])C=C1F	REAL300018082521	0	40	0.0	-36.32	339.09	9.13	-27.19
COC1=CC=C(C([NH2+]CC2=CC=C3SC=CC3=C2)C(=O)[O-])C=C1F	REAL300018082522	0	40	0.0	-35.96	348.03	9.68	-26.28
COC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=NC=C3)C=C2)C(=O)[O-])C=C1F	REAL300018082523	0	46	0.0	-37.46	378.59	9.92	-27.54
COC1=CC=C(C([NH2+]C(C)CC2=CN(C)N=C2)C(=O)[O-])C=C1F	REAL300018082524	0	43	0.0	-36.63	348.91	7.35	-29.28
COC1=CC=C(C([NH2+]C2CC3CC=CCC3C2)C(=O)[O-])C=C1F	REAL300018082525	0	45	0.0	-33.00	345.12	9.36	-23.64
COC1=CC=C(C([NH2+]CC2=CC=CC(C)=C2C(F)(F)F)C(=O)[O-])C=C1F	REAL300018082526	0	43	0.0	-35.12	355.25	9.90	-25.22
C=CCN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=N1	REAL300018082527	0	41	0.0	-39.19	348.25	7.53	-31.66
C=CCN1C=C(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=N1	REAL300018082527	1	40	-1.0	-52.93	348.00	6.50	-46.43
COC1=CC=C(C([NH2+]CC2=CC3=NNC=C3C=C2)C(=O)[O-])C=C1F	REAL300018082528	0	40	0.0	-37.06	337.35	7.02	-30.04
CCC(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)C=C1	REAL300018082529	0	49	0.0	-32.68	387.85	10.85	-21.83
COC1=CC=C(C([NH2+]C2CCC3(C2)CCOCC3)C(=O)[O-])C=C1F	REAL300018082530	0	48	0.0	-35.82	361.20	7.54	-28.28
COC1=CC=C(C(NCC2=NC=C(CC3=CC=CC=C3)N2C)C(=O)[O-])C=C1F	REAL300018082531	0	49	-1.0	-47.88	412.28	9.81	-38.07
COC1=CC=C(C([NH2+]CC2=CC=CC3=C2CCCC3)C(=O)[O-])C=C1F	REAL300018082532	0	47	0.0	-32.40	366.46	10.66	-21.74
COC1=CC=C(C([NH2+]CC(C)=CC2=CC(F)=CC(F)=C2)C(=O)[O-])C=C1F	REAL300018082533	0	44	0.0	-35.97	369.66	10.17	-25.80
COC1=CC=C(C([NH2+]CC2=CC=C(N3C=CN=N3)C=C2)C(=O)[O-])C=C1F	REAL300018082534	0	43	0.0	-46.14	362.18	8.20	-37.94
COC1=CC=C(C([NH2+]CC2=C(C)C3=CC=CC=C3C=C2)C(=O)[O-])C=C1F	REAL300018082535	0	46	0.0	-33.49	366.15	10.99	-22.50
COC1=CC=C(C([NH2+]CC2=CN(C(C)(C)C)N=C2C(C)C)C(=O)[O-])C=C1F	REAL300018082536	0	55	0.0	-35.21	432.99	9.87	-25.34
COC1=CC=C(C(NCC2=CN(C(C)(C)C)N=C2C(C)C)C(=O)[O-])C=C1F	REAL300018082536	1	54	-1.0	-46.51	435.93	8.83	-37.68
COC1=CC=C(C([NH2+]CC2=CC=C3NC=CC3=C2OC)C(=O)[O-])C=C1F	REAL300018082537	0	45	0.0	-30.75	370.12	7.67	-23.08
COC1=CC=C(C(NCC2=CC=C3NC=CC3=C2OC)C(=O)[O-])C=C1F	REAL300018082537	1	44	-1.0	-55.90	369.02	7.33	-48.57
COC1=CC=C(C([NH2+]CC2=CC=C(N3CCC(O)C3)C=C2)C(=O)[O-])C=C1F	REAL300018082538	0	50	0.0	-35.92	396.78	5.25	-30.67
CCCN1N=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C1C	REAL300018082539	0	46	0.0	-32.79	371.79	8.13	-24.66
CCCN1N=CC(CNC(C(=O)[O-])C2=CC=C(OC)C(F)=C2)=C1C	REAL300018082539	1	45	-1.0	-48.55	376.62	7.17	-41.38
COC1=CC=C(C([NH2+]CC2=CN=C(N3C=CC=N3)C(C)=C2)C(=O)[O-])C=C1F	REAL300018082540	0	46	0.0	-40.12	383.26	9.65	-30.47
COC1=CC=C(C(NCC2=CN=C(N3C=CC=N3)C(C)=C2)C(=O)[O-])C=C1F	REAL300018082540	1	45	-1.0	-48.56	382.88	8.52	-40.04
COC1=CC=C(C([NH2+]C2CCC2CC2=CC=CC=C2)C(=O)[O-])C=C1F	REAL300018082541	0	47	0.0	-35.91	376.51	11.25	-24.66
CCCN1N=C(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082542	0	46	0.0	-34.20	370.94	8.13	-26.07
CCCN1N=C(C)C=C1CNC(C(=O)[O-])C1=CC=C(OC)C(F)=C1	REAL300018082542	1	45	-1.0	-50.71	373.34	7.12	-43.59
COC1=CC=C(C(NCC2=CN=C(C(C)(C)C)O2)C(=O)[O-])C=C1F	REAL300018082543	0	44	-1.0	-49.47	371.13	4.81	-44.66
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC(Cl)=CC2=C1OCC2	REAL300018082544	0	44	0.0	-36.99	380.88	12.11	-24.88
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC(Cl)=CC2=C1OCC2	REAL300018082544	1	44	0.0	-34.20	381.45	12.10	-22.10
O=C([O-])CN(CC1=CC=C(C(F)(F)F)C=C1)CC1=CC(Cl)=CC2=C1OCC2	REAL300018082544	1	43	-1.0	-48.06	377.73	10.66	-37.40
CC(CC1=CC=CC=C1)C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082545	0	48	0.0	-38.55	384.63	13.82	-24.73
CC(CC1=CC=CC=C1)C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082545	1	48	0.0	-35.81	379.95	13.46	-22.35
CCC1CCCC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300018082546	0	51	0.0	-38.78	375.18	12.89	-25.89
CCC1CCCC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300018082546	1	51	0.0	-33.46	388.86	13.39	-20.07
CC1CCCCC1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082547	0	48	0.0	-40.52	358.13	12.30	-28.22
CC1CCCCC1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082547	1	48	0.0	-33.02	360.20	12.37	-20.65
CC(C)C1=CN=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082548	0	43	-1.0	-48.45	370.11	8.64	-39.81
CC(C)C1=CN=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082548	1	44	0.0	-36.88	369.44	10.90	-25.98
CC(C)C1=CN=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082548	1	44	0.0	-34.02	376.07	11.00	-23.02
O=C([O-])C[N@H+](CC=CC1=CC=C(F)C=C1F)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082549	0	43	0.0	-34.79	365.95	12.81	-21.98
O=C([O-])C[N@@H+](CC=CC1=CC=C(F)C=C1F)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082549	1	43	0.0	-42.58	365.66	12.80	-29.78
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1CC2CCC1C2	REAL300018082550	0	46	0.0	-33.04	351.11	12.28	-20.76
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1CC2CCC1C2	REAL300018082550	1	46	0.0	-38.50	352.53	12.41	-26.09
CC(C)C1=CC=C(CC[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082551	0	51	0.0	-40.95	410.12	14.50	-26.45
CC(C)C1=CC=C(CC[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082551	1	51	0.0	-33.32	410.69	14.49	-18.83
CC1=CN2C=C(C[N@H+](CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)N=C2C=C1	REAL300018082552	0	45	0.0	-29.44	369.49	12.38	-17.06
CC1=CN2C=C(C[N@@H+](CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)N=C2C=C1	REAL300018082552	1	45	0.0	-36.80	377.35	13.18	-23.62
CC1=CN2C=C(CN(CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)N=C2C=C1	REAL300018082552	1	44	-1.0	-58.30	370.90	10.54	-47.76
CN1N=NC(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018082553	0	36	-1.0	-45.26	314.61	4.88	-40.38
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=C2OC=CC2=C1	REAL300018082554	0	42	0.0	-39.86	347.96	11.61	-28.25
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=C2OC=CC2=C1	REAL300018082554	1	42	0.0	-39.24	355.16	12.03	-27.21
CN(C)CC1=CN=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082555	0	45	-1.0	-48.40	383.09	6.06	-42.34
C[NH+](C)CC1=CN=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082555	1	46	0.0	-69.74	385.82	8.46	-61.28
COCC1=CC(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=NO1	REAL300018082556	0	41	-1.0	-42.78	350.85	6.21	-36.57
O=C([O-])C[N@H+](CCC1=CC=C(Cl)C=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082557	0	42	0.0	-36.05	367.35	13.10	-22.95
O=C([O-])C[N@@H+](CCC1=CC=C(Cl)C=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082557	1	42	0.0	-38.20	360.37	12.66	-25.54
CC1=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)N(C)N=C1	REAL300018082558	0	42	0.0	-34.06	334.41	9.32	-24.74
CC1=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)N(C)N=C1	REAL300018082558	1	42	0.0	-35.78	333.72	9.19	-26.59
CC1=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)N(C)N=C1	REAL300018082558	1	41	-1.0	-43.95	341.62	7.72	-36.23
CC(C)N1C=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)N=N1	REAL300018082559	0	43	-1.0	-42.41	357.31	6.84	-35.57
CN(C)CC1=CC(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=NO1	REAL300018082560	0	45	-1.0	-42.38	373.44	6.02	-36.36
C[NH+](C)CC1=CC(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=NO1	REAL300018082560	1	46	0.0	-58.27	374.83	8.47	-49.80
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CN=CC=N1	REAL300018082561	0	37	0.0	-31.92	310.53	7.52	-24.40
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CN=CC=N1	REAL300018082561	1	37	0.0	-40.25	311.82	8.00	-32.25
O=C([O-])CN(CC1=CC=C(C(F)(F)F)C=C1)CC1=CN=CC=N1	REAL300018082561	1	36	-1.0	-48.09	311.78	5.78	-42.31
O=C([O-])C[N@H+](CC1=CC=C(C2CCCC2)C=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082562	0	52	0.0	-34.00	411.96	14.92	-19.08
O=C([O-])C[N@@H+](CC1=CC=C(C2CCCC2)C=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082562	1	52	0.0	-34.92	404.72	14.49	-20.43
COC1=CC=C(F)C=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082563	0	43	0.0	-35.64	361.92	11.25	-24.39
COC1=CC=C(F)C=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082563	1	43	0.0	-34.55	363.48	11.19	-23.36
COC1=CC=C(F)C=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082563	1	42	-1.0	-47.61	357.49	8.59	-39.02
O=C([O-])C[N@H+](CC1=CN(CC(F)F)N=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082564	0	42	0.0	-42.81	364.88	10.67	-32.14
O=C([O-])C[N@@H+](CC1=CN(CC(F)F)N=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082564	1	42	0.0	-38.83	364.62	10.69	-28.14
O=C([O-])CN(CC1=CN(CC(F)F)N=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082564	1	41	-1.0	-50.26	358.29	8.12	-42.14
O=C([O-])C[N@H+](CC1=CC=C(C2CCC2)C=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082565	0	49	0.0	-34.23	393.80	14.30	-19.93
O=C([O-])C[N@@H+](CC1=CC=C(C2CCC2)C=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082565	1	49	0.0	-35.25	386.37	13.86	-21.39
CC1=NOC=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082566	0	38	0.0	-40.71	323.27	9.76	-30.95
CC1=NOC=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082566	1	38	0.0	-41.11	325.40	9.82	-31.29
CC1=NOC=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082566	1	37	-1.0	-40.85	318.95	7.18	-33.67
CC1=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=CS1	REAL300018082567	0	39	0.0	-33.08	334.68	11.47	-21.61
CC1=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=CS1	REAL300018082567	1	39	0.0	-33.83	336.65	11.48	-22.35
CC1=CN=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082568	0	37	-1.0	-48.74	328.25	7.22	-41.52
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CC(C)C1CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)CCO1	REAL300018082650	1	52	0.0	-34.02	391.96	11.51	-22.51
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CC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1Cl	REAL300018082656	1	42	0.0	-36.00	363.49	12.83	-23.17
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CC=C1C	REAL300018082657	0	46	0.0	-36.14	370.26	11.33	-24.81
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CC=C1C	REAL300018082657	1	46	0.0	-36.13	377.61	11.77	-24.36
CC(O)C1=NC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082658	0	42	0.0	-36.60	367.10	7.17	-29.43
CC(O)C1=NC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082658	1	42	0.0	-36.01	360.63	6.76	-29.25
CC(O)C1=NC=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082658	1	41	-1.0	-42.65	360.64	4.62	-38.03
C=CN1C=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082659	0	40	0.0	-40.62	343.09	10.68	-29.94
C=CN1C=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082659	1	40	0.0	-37.30	343.03	10.70	-26.60
C=CN1C=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082659	1	39	-1.0	-43.16	336.71	8.14	-35.02
O=C([O-])C[N@H+](CC1=CC(Cl)=CS1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082660	0	36	0.0	-35.02	335.11	11.38	-23.64
O=C([O-])C[N@@H+](CC1=CC(Cl)=CS1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082660	1	36	0.0	-34.65	329.02	10.95	-23.70
CC(C)(C)C1=CC=C(CC[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082661	0	54	0.0	-40.82	426.02	14.88	-25.94
CC(C)(C)C1=CC=C(CC[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082661	1	54	0.0	-33.26	426.67	14.89	-18.37
O=C([O-])C[N@H+](CC1=C(Cl)C=CS1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082662	0	36	0.0	-28.06	327.10	10.91	-17.15
O=C([O-])C[N@@H+](CC1=C(Cl)C=CS1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082662	1	36	0.0	-32.97	320.14	10.68	-22.29
O=C([O-])CN(CC1=C(Cl)C=CS1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082662	1	35	-1.0	-44.59	320.90	8.51	-36.08
CCOC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1F	REAL300018082663	0	46	0.0	-35.28	378.25	11.57	-23.71
CCOC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1F	REAL300018082663	1	46	0.0	-41.27	385.61	12.02	-29.25
O=C([O-])C[N@H+](CC1=CN=C(C2=CC=CO2)S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082664	0	42	0.0	-38.90	375.88	10.85	-28.05
O=C([O-])C[N@@H+](CC1=CN=C(C2=CC=CO2)S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082664	1	42	0.0	-35.52	369.94	10.40	-25.12
O=C([O-])CN(CC1=CN=C(C2=CC=CO2)S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082664	1	41	-1.0	-45.63	369.70	8.25	-37.38
O=C([O-])C[N@H+](CC1=CC2=CC=CC=C2N1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082665	0	43	0.0	-38.33	360.48	11.95	-26.38
O=C([O-])C[N@@H+](CC1=CC2=CC=CC=C2N1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082665	1	43	0.0	-34.64	353.70	11.47	-23.17
CC(C)(C)C1=CN=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082666	0	46	-1.0	-48.70	387.88	9.08	-39.62
CC(C)(C)C1=CN=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082666	1	47	0.0	-37.19	388.68	11.20	-25.99
CC(C)(C)C1=CN=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082666	1	47	0.0	-33.89	393.96	11.48	-22.41
CSC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082667	0	40	0.0	-32.48	355.42	11.66	-20.82
CSC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082667	1	40	0.0	-34.59	361.56	12.07	-22.52
CC(C)CC(C)C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082668	0	47	0.0	-40.90	361.37	12.00	-28.90
CC(C)CC(C)C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082668	1	47	0.0	-32.94	365.03	12.15	-20.79
O=C([O-])C[N@H+](CCC1CCCCCC1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082669	0	51	0.0	-34.67	375.93	12.73	-21.94
O=C([O-])C[N@@H+](CCC1CCCCCC1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082669	1	51	0.0	-34.61	375.66	12.68	-21.93
CC1=CNN=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082670	0	38	-1.0	-44.78	313.90	5.88	-38.90
CC1=CNN=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082670	1	39	0.0	-39.11	322.95	8.37	-30.74
CC1=CNN=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082670	1	39	0.0	-35.48	324.64	8.53	-26.95
CC1=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)NN=C1	REAL300018082670	1	39	0.0	-35.39	325.09	8.73	-26.66
CC1=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)NN=C1	REAL300018082670	1	39	0.0	-38.32	329.36	8.83	-29.49
CC1=NN(C(C)C)C=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082671	0	48	0.0	-38.01	388.07	11.44	-26.57
CC1=NN(C(C)C)C=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082671	1	48	0.0	-38.37	392.19	11.49	-26.88
CC1=NN(C(C)C)C=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082671	1	47	-1.0	-44.34	386.38	8.89	-35.45
CN1C(Cl)=CN=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082672	0	38	-1.0	-37.75	330.51	7.61	-30.14
COC1=CC=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1F	REAL300018082673	0	43	0.0	-44.07	362.55	11.10	-32.97
COC1=CC=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1F	REAL300018082673	1	43	0.0	-27.90	357.35	10.67	-17.23
COC1=CC=CC(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1F	REAL300018082673	1	42	-1.0	-56.37	360.20	9.00	-47.37
O=C([O-])C[N@H+](CC1=CC=CO1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082674	0	36	0.0	-37.07	303.85	9.58	-27.49
O=C([O-])C[N@@H+](CC1=CC=CO1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082674	1	36	0.0	-33.79	309.91	9.95	-23.84
COC1=CC=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1OC	REAL300018082675	0	47	0.0	-37.03	381.27	10.98	-26.05
COC1=CC=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1OC	REAL300018082675	1	47	0.0	-28.55	381.39	10.60	-17.95
CN1C=CN=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082676	0	38	-1.0	-54.32	320.33	7.51	-46.81
O=C([O-])CN(CC1=NNC=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082677	0	35	-1.0	-51.33	302.46	5.69	-45.64
O=C([O-])C[N@H+](CC1=NNC=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082677	1	36	0.0	-35.11	309.06	8.30	-26.81
O=C([O-])C[N@@H+](CC1=NNC=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082677	1	36	0.0	-30.49	302.02	7.67	-22.82
CC1=NNC=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082678	0	39	0.0	-39.42	325.42	8.74	-30.68
CC1=NNC=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082678	1	39	0.0	-39.41	329.09	8.81	-30.60
CC1=NN(C)C2=NC=C(C[N@H+](CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)C=C12	REAL300018082679	0	47	0.0	-45.04	386.79	10.94	-34.10
CC1=NN(C)C2=NC=C(C[N@@H+](CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)C=C12	REAL300018082679	1	47	0.0	-45.17	394.31	11.37	-33.80
CCN1C=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082680	0	42	0.0	-41.30	352.55	10.35	-30.95
CCN1C=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082680	1	42	0.0	-38.66	352.87	10.33	-28.33
CCN1C=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082680	1	41	-1.0	-43.06	346.43	7.79	-35.27
CN1C=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)N=N1	REAL300018082681	0	37	-1.0	-42.33	317.05	5.48	-36.85
CN1C=NC2=CC(C[N@H+](CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)=CC=C21	REAL300018082682	0	45	0.0	-37.40	376.35	13.06	-24.34
CN1C=NC2=CC(C[N@@H+](CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)=CC=C21	REAL300018082682	1	45	0.0	-40.62	376.12	13.04	-27.58
CN(C)C1=NC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082683	0	45	0.0	-39.33	366.98	11.75	-27.58
CN(C)C1=NC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082683	1	45	0.0	-39.27	367.13	11.74	-27.53
CN(C)C1=NC=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082683	1	44	-1.0	-45.36	367.26	9.69	-35.67
CC1=CC=C(O)C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018082684	0	42	0.0	-29.22	342.63	7.48	-21.74
CC1=CC=C(O)C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018082684	1	42	0.0	-31.96	349.67	7.98	-23.98
CC1=CN=CC=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082685	0	41	0.0	-36.11	334.39	10.42	-25.69
CC1=CN=CC=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082685	1	41	0.0	-37.73	339.28	10.59	-27.14
CN1N=NC2=CC(C[N@H+](CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)=CC=C21	REAL300018082686	0	44	0.0	-36.85	364.47	9.70	-27.15
CN1N=NC2=CC(C[N@@H+](CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)=CC=C21	REAL300018082686	1	44	0.0	-37.24	364.44	9.71	-27.53
CC(C)N1C=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082687	0	45	0.0	-35.48	371.45	10.88	-24.60
CC(C)N1C=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082687	1	45	0.0	-38.17	371.72	10.87	-27.30
CC(C)N1C=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082687	1	44	-1.0	-48.42	365.11	8.32	-40.10
CC1=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)OC=C1	REAL300018082688	0	39	0.0	-30.53	314.76	9.84	-20.69
CC1=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)OC=C1	REAL300018082688	1	39	0.0	-34.01	330.99	10.63	-23.38
CC(C)N1N=CC=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082689	0	45	0.0	-36.84	365.07	10.42	-26.42
CC(C)N1N=CC=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082689	1	45	0.0	-32.36	353.62	10.13	-22.23
CC(C)N1N=CC=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082689	1	44	-1.0	-44.97	363.28	8.14	-36.83
COC1=NC=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018082690	0	41	0.0	-28.94	343.05	5.91	-23.03
COC1=NC=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018082690	1	41	0.0	-39.86	350.70	6.95	-32.91
COC1=NC=CC(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018082690	1	40	-1.0	-41.29	341.87	3.63	-37.66
CN1N=NC=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082691	0	37	-1.0	-45.96	314.98	5.34	-40.62
CN1N=NC=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082691	1	38	0.0	-43.79	315.97	7.61	-36.18
CN1N=NC=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082691	1	38	0.0	-35.89	308.00	7.48	-28.41
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=CC2=NC=CN21	REAL300018082692	0	42	0.0	-35.63	346.28	11.62	-24.01
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=CC2=NC=CN21	REAL300018082692	1	42	0.0	-45.38	336.87	11.40	-33.98
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CN=C(C2CC2)N=C1	REAL300018082693	0	44	0.0	-39.73	370.08	11.32	-28.41
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CN=C(C2CC2)N=C1	REAL300018082693	1	44	0.0	-41.39	370.15	11.31	-30.08
O=C([O-])CN(CC1=CC=C(C(F)(F)F)C=C1)CC1=CN=C(C2CC2)N=C1	REAL300018082693	1	43	-1.0	-44.19	362.43	8.74	-35.45
COCCN1C=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082694	0	46	0.0	-37.12	386.44	9.41	-27.71
COCCN1C=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082694	1	46	0.0	-39.55	386.71	9.39	-30.16
COCCN1C=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082694	1	45	-1.0	-47.50	380.11	6.84	-40.66
CCN1N=C(C)C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018082695	0	43	-1.0	-42.21	354.63	6.48	-35.73
CCN1N=NC(C)=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082696	0	43	-1.0	-43.74	352.11	6.65	-37.09
CCN1N=NC(C)=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082696	1	44	0.0	-35.81	351.16	8.93	-26.88
CCN1N=NC(C)=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082696	1	44	0.0	-43.81	362.05	9.27	-34.54
O=C([O-])C[N@H+](CCCCCOC1=CC=CC=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082697	0	52	0.0	-38.26	423.58	13.72	-24.54
O=C([O-])C[N@@H+](CCCCCOC1=CC=CC=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082697	1	52	0.0	-37.70	416.64	13.29	-24.41
CCC1CCCCC1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082698	0	51	0.0	-37.86	383.81	13.19	-24.67
CCC1CCCCC1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082698	1	51	0.0	-32.82	384.78	13.21	-19.61
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1CCSC1	REAL300018082699	0	40	0.0	-38.72	320.59	10.48	-28.24
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1CCSC1	REAL300018082699	1	40	0.0	-39.31	327.77	10.86	-28.45
CSC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)O1	REAL300018082700	0	40	0.0	-33.20	354.25	11.16	-22.04
CSC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)O1	REAL300018082700	1	40	0.0	-37.64	348.32	10.78	-26.86
CSC1=CC=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)O1	REAL300018082700	1	39	-1.0	-45.37	348.36	8.61	-36.76
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=CC(C2CC2)=C1	REAL300018082701	0	46	0.0	-34.93	377.22	13.82	-21.11
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=CC(C2CC2)=C1	REAL300018082701	1	46	0.0	-34.49	377.05	13.81	-20.68
CC(C)(C)C1=CSC(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018082702	0	46	-1.0	-49.70	387.13	9.00	-40.70
CC(C)(C)C1=CSC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018082702	1	47	0.0	-37.76	386.73	11.13	-26.63
CC(C)(C)C1=CSC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018082702	1	47	0.0	-34.34	393.36	11.24	-23.10
O=C([O-])C[N@H+](CC1=CN=C(C2CCCC2)S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082703	0	48	0.0	-34.44	394.58	12.00	-22.44
O=C([O-])C[N@@H+](CC1=CN=C(C2CCCC2)S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082703	1	48	0.0	-34.84	394.07	11.94	-22.90
O=C([O-])CN(CC1=CN=C(C2CCCC2)S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082703	1	47	-1.0	-45.29	394.00	9.76	-35.53
O=C([O-])C[N@H+](CC1=CN=C(C2CC2)S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082704	0	42	0.0	-35.88	366.21	11.40	-24.48
O=C([O-])C[N@@H+](CC1=CN=C(C2CC2)S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082704	1	42	0.0	-35.21	359.90	10.92	-24.29
O=C([O-])CN(CC1=CN=C(C2CC2)S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082704	1	41	-1.0	-45.41	359.88	8.78	-36.63
CC(C)CC1=NC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082705	0	47	0.0	-35.32	395.87	11.93	-23.39
CC(C)CC1=NC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082705	1	47	0.0	-34.56	389.56	11.53	-23.03
CC(C)CC1=NC=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082705	1	46	-1.0	-44.80	389.72	9.33	-35.47
CC(C)C1=NC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082706	0	44	0.0	-35.24	377.15	11.07	-24.17
CC(C)C1=NC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082706	1	44	0.0	-34.83	370.67	10.66	-24.17
CC(C)C1=NC=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082706	1	43	-1.0	-43.13	370.72	8.51	-34.62
COCCC1=NC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082707	0	45	0.0	-36.74	389.90	9.54	-27.20
COCCC1=NC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082707	1	45	0.0	-36.27	383.56	9.13	-27.14
COCCC1=NC=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082707	1	44	-1.0	-42.63	383.58	6.98	-35.65
O=C([O-])C[N@H+](CC1=CN(CC(F)(F)F)N=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082708	0	42	0.0	-42.36	370.76	10.84	-31.52
O=C([O-])C[N@@H+](CC1=CN(CC(F)(F)F)N=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082708	1	42	0.0	-45.48	370.64	10.86	-34.62
O=C([O-])CN(CC1=CN(CC(F)(F)F)N=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082708	1	41	-1.0	-43.22	364.30	8.29	-34.93
O=C([O-])CN(CC1=NC2=C(CCC2)S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082709	0	41	-1.0	-50.93	352.18	8.44	-42.49
O=C([O-])C[N@H+](CC1=NC2=C(CCC2)S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082709	1	42	0.0	-29.48	352.24	10.48	-19.00
O=C([O-])C[N@@H+](CC1=NC2=C(CCC2)S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082709	1	42	0.0	-38.97	353.53	10.61	-28.36
CC1CCCC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300018082710	0	48	0.0	-37.78	362.53	12.50	-25.28
CC1CCCC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300018082710	1	48	0.0	-33.26	356.92	12.09	-21.17
CC(CCC1=CC=CC=C1)C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082711	0	51	0.0	-40.36	406.78	14.64	-25.72
CC(CCC1=CC=CC=C1)C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082711	1	51	0.0	-34.50	407.78	14.68	-19.82
CC1=CC=C(CCC[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082712	0	47	0.0	-40.80	387.84	12.17	-28.63
CC1=CC=C(CCC[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082712	1	47	0.0	-40.10	388.41	12.18	-27.92
CC(CC1CCCCC1)C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082713	0	54	0.0	-40.04	398.26	13.73	-26.31
CC(CC1CCCCC1)C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082713	1	54	0.0	-32.97	400.62	13.66	-19.31
CC1=C(C)C=C2OC(C[N@H+](CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)=CC2=C1	REAL300018082714	0	48	0.0	-33.41	395.21	13.56	-19.85
CC1=C(C)C=C2OC(C[N@@H+](CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)=CC2=C1	REAL300018082714	1	48	0.0	-41.16	389.33	13.18	-27.98
CC(C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)C(C)(C)C	REAL300018082715	0	47	0.0	-40.12	347.97	11.36	-28.76
CC(C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)C(C)(C)C	REAL300018082715	1	47	0.0	-30.12	347.45	11.47	-18.65
CCC1=NN(C)C(CC)=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082716	0	51	0.0	-36.65	405.38	11.64	-25.01
CCC1=NN(C)C(CC)=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082716	1	51	0.0	-31.41	400.63	11.46	-19.95
O=C([O-])C[N@H+](CC1=CN=C(C2CCC2)S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082717	0	45	0.0	-34.59	377.28	11.49	-23.10
O=C([O-])C[N@@H+](CC1=CN=C(C2CCC2)S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082717	1	45	0.0	-34.68	376.73	11.42	-23.26
O=C([O-])CN(CC1=CN=C(C2CCC2)S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082717	1	44	-1.0	-45.16	376.34	9.26	-35.90
CCC1=C2OC(C[N@H+](CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)=CC2=CC=C1	REAL300018082718	0	48	0.0	-33.23	399.90	13.78	-19.45
CCC1=C2OC(C[N@@H+](CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)=CC2=CC=C1	REAL300018082718	1	48	0.0	-40.81	393.81	13.40	-27.41
CCCC1CCC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018082719	0	54	0.0	-40.28	401.83	13.86	-26.42
CCCC1CCC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018082719	1	54	0.0	-32.08	397.72	13.49	-18.59
CC(C)C1CCC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018082720	0	54	0.0	-39.26	390.98	13.28	-25.98
CC(C)C1CCC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018082720	1	54	0.0	-32.17	393.05	13.20	-18.97
CC(C)CN1N=CC=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082721	0	48	0.0	-33.82	383.73	11.66	-22.16
CC(C)CN1N=CC=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082721	1	48	0.0	-36.09	378.72	10.84	-25.25
CC(C)CN1N=CC=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082721	1	47	-1.0	-43.96	384.20	9.10	-34.86
O=C([O-])CN(CC1=CN(CC2CCCO2)N=N1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082722	0	48	-1.0	-45.27	395.25	6.54	-38.73
CCCN1C=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)N=N1	REAL300018082723	0	43	-1.0	-41.64	359.97	7.07	-34.57
CC1=CC(C)=C(C=CC[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1C	REAL300018082724	0	52	0.0	-36.37	410.55	14.42	-21.95
CC1=CC(C)=C(C=CC[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1C	REAL300018082724	1	52	0.0	-36.01	416.34	14.83	-21.18
O=C([O-])C[N@H+](CC1=CC(C2CC2)=NO1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082725	0	42	0.0	-40.29	356.66	11.48	-28.81
O=C([O-])C[N@@H+](CC1=CC(C2CC2)=NO1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082725	1	42	0.0	-34.94	356.25	11.46	-23.48
O=C([O-])CN(CC1=CC(C2CC2)=NO1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082725	1	41	-1.0	-47.65	350.22	8.91	-38.74
CC(C)N1N=CN=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082726	0	43	-1.0	-49.62	358.52	8.97	-40.65
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1CCN(C2=CC=CC=C2)C1	REAL300018082727	0	51	0.0	-38.42	389.95	11.44	-26.98
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1CCN(C2=CC=CC=C2)C1	REAL300018082727	1	51	0.0	-41.56	400.31	12.06	-29.50
CN1N=C(C(F)(F)F)C=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082728	0	41	-1.0	-44.36	362.13	7.56	-36.80
CN1N=C(C(F)(F)F)C=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082728	1	42	0.0	-42.43	362.95	9.82	-32.61
CN1N=C(C(F)(F)F)C=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082728	1	42	0.0	-34.43	352.95	9.61	-24.82
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1C2CC3CC(C2)CC1C3	REAL300018082729	0	53	0.0	-38.67	379.95	13.49	-25.18
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1C2CC3CC(C2)CC1C3	REAL300018082729	1	53	0.0	-40.94	375.51	13.27	-27.67
C#CCCCCCC[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082730	0	46	0.0	-35.32	382.48	13.20	-22.12
C#CCCCCCC[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082730	1	46	0.0	-36.37	375.44	12.75	-23.62
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1CC1(Cl)Cl	REAL300018082731	0	36	0.0	-38.90	324.31	10.86	-28.04
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1CC1(Cl)Cl	REAL300018082731	1	36	0.0	-42.68	334.57	11.36	-31.32
COC(C)C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082732	0	39	0.0	-31.97	318.40	8.90	-23.07
COC(C)C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082732	1	39	0.0	-28.53	315.45	8.25	-20.28
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=CC(C2CCCC2)=C1	REAL300018082733	0	52	0.0	-35.00	412.06	14.92	-20.08
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=CC(C2CCCC2)=C1	REAL300018082733	1	52	0.0	-33.88	412.29	14.92	-18.96
CC1=C(C)C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CS1	REAL300018082734	0	42	0.0	-33.56	351.14	11.99	-21.57
CC1=C(C)C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CS1	REAL300018082734	1	42	0.0	-33.89	354.51	12.05	-21.84
CSC(C)(C)CC[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082735	0	45	0.0	-42.10	363.61	11.59	-30.51
CSC(C)(C)CC[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082735	1	45	0.0	-32.28	364.33	11.61	-20.67
COC(C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)C1CCCCC1	REAL300018082736	0	52	0.0	-31.96	392.70	11.86	-20.10
COC(C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)C1CCCCC1	REAL300018082736	1	52	0.0	-28.54	388.68	11.55	-16.99
CCC(C)(C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)OC	REAL300018082737	0	45	0.0	-31.42	342.51	9.93	-21.49
CCC(C)(C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)OC	REAL300018082737	1	45	0.0	-33.01	335.68	9.13	-23.88
CC(C)OC(C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1	REAL300018082738	0	52	0.0	-32.40	402.32	13.42	-18.98
CC(C)OC(C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)C1=CC=CC=C1	REAL300018082738	1	52	0.0	-40.41	411.58	13.21	-27.20
CCCC(C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)OC	REAL300018082739	0	45	0.0	-40.55	356.46	10.14	-30.41
CCCC(C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)OC	REAL300018082739	1	45	0.0	-33.07	359.93	10.30	-22.77
COC(CC1=CC=CC=C1)C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082740	0	49	0.0	-41.63	394.79	12.36	-29.27
COC(CC1=CC=CC=C1)C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082740	1	49	0.0	-35.87	398.26	12.53	-23.34
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1CCC2CC2C1	REAL300018082741	0	46	0.0	-38.04	357.05	12.77	-25.27
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1CCC2CC2C1	REAL300018082741	1	46	0.0	-37.95	356.06	12.74	-25.21
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=CC=N1	REAL300018082742	0	38	0.0	-28.55	315.78	9.43	-19.12
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CCN(CC)C1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082752	0	53	0.0	-34.96	415.64	13.57	-21.39
CCN(CC)C1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082752	1	53	0.0	-34.80	415.71	13.58	-21.22
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COC(CC(C)C)C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082756	1	48	0.0	-37.18	368.30	10.45	-26.73
CC(C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)C1=CC(F)=CC(F)=C1	REAL300018082757	0	45	0.0	-43.12	376.44	13.18	-29.94
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COCC1(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)CCC1	REAL300018082760	0	46	0.0	-35.54	357.65	10.67	-24.87
COCC1(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)CCC1	REAL300018082760	1	46	0.0	-34.39	351.97	10.26	-24.13
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COCCCN1N=CC=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082762	1	49	0.0	-33.67	392.66	9.39	-24.28
COCCCN1N=CC=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082762	1	48	-1.0	-46.15	397.50	7.37	-38.78
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COC(C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)C1CC1	REAL300018082766	0	43	0.0	-40.65	346.54	10.30	-30.35
COC(C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)C1CC1	REAL300018082766	1	43	0.0	-38.68	337.11	10.07	-28.61
CCC(C)C(C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)OC	REAL300018082767	0	48	0.0	-32.09	369.56	10.74	-21.35
CCC(C)C(C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)OC	REAL300018082767	1	48	0.0	-37.74	366.25	10.40	-27.34
O=C([O-])C[N@H+](CC1=C(C(F)(F)F)SC=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082768	0	39	0.0	-36.36	346.65	11.78	-24.58
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O=C([O-])CN(CC1=C(C(F)(F)F)SC=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082768	1	38	-1.0	-40.40	344.94	10.17	-30.23
COC(C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)C1CCOC1	REAL300018082769	0	47	0.0	-33.73	367.46	8.86	-24.87
COC(C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)C1CCOC1	REAL300018082769	1	47	0.0	-30.10	364.21	8.54	-21.56
O=C([O-])C[N@H+](CC1=CC=NN1C1CCOCC1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082770	0	50	0.0	-32.22	380.67	9.48	-22.74
O=C([O-])C[N@@H+](CC1=CC=NN1C1CCOCC1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082770	1	50	0.0	-39.51	397.60	9.90	-29.61
O=C([O-])CN(CC1=CC=NN1C1CCOCC1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082770	1	49	-1.0	-44.56	398.21	7.78	-36.78
C[C@]1(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C[C@@H]1C1=CC=CC=C1	REAL300018082771	0	49	0.0	-36.63	387.13	14.05	-22.58
C[C@]1(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C[C@@H]1C1=CC=CC=C1	REAL300018082771	1	49	0.0	-39.23	387.06	14.23	-25.00
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL300018082772	0	46	0.0	-34.16	373.24	13.53	-20.63
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL300018082772	1	46	0.0	-39.79	378.58	13.89	-25.90
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COC(C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)C1CCCC1	REAL300018082774	0	49	0.0	-32.52	371.58	11.06	-21.46
COC(C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)C1CCCC1	REAL300018082774	1	49	0.0	-28.31	372.18	11.09	-17.22
COC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082775	0	43	0.0	-37.02	357.50	11.01	-26.01
COC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082775	1	43	0.0	-36.84	357.54	11.01	-25.83
COC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C(OC)=C1	REAL300018082776	0	47	0.0	-38.10	384.80	10.49	-27.61
COC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C(OC)=C1	REAL300018082776	1	47	0.0	-35.53	386.56	10.43	-25.10
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COC1=CC=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082780	0	43	0.0	-33.37	350.13	10.58	-22.79
COC1=CC=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082780	1	43	0.0	-35.66	357.53	11.01	-24.65
CC(=CC1=CC=CC=C1)C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082781	0	46	0.0	-36.05	368.35	13.07	-22.98
CC(=CC1=CC=CC=C1)C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082781	1	46	0.0	-35.47	366.29	13.03	-22.44
CC(C)C1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082782	0	48	0.0	-35.06	380.78	13.20	-21.86
CC(C)C1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082782	1	48	0.0	-34.11	388.00	13.64	-20.47
CC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)O1	REAL300018082783	0	39	0.0	-32.98	331.81	10.77	-22.21
CC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)O1	REAL300018082783	1	39	0.0	-37.36	325.74	10.40	-26.96
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CCOC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082787	0	46	0.0	-36.85	379.35	11.94	-24.91
CCOC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082787	1	46	0.0	-36.79	379.39	11.94	-24.85
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=CC(F)=C1	REAL300018082788	0	39	0.0	-33.32	327.09	11.35	-21.97
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=CC(F)=C1	REAL300018082788	1	39	0.0	-37.07	334.44	11.78	-25.29
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=CC(O)=C1	REAL300018082789	0	40	0.0	-34.66	331.70	8.43	-26.23
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=CC(O)=C1	REAL300018082789	1	40	0.0	-35.92	338.85	8.86	-27.06
COC1=CC=CC=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082790	0	43	0.0	-36.08	355.51	11.19	-24.89
COC1=CC=CC=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082790	1	43	0.0	-33.06	357.26	11.12	-21.94
CC1=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)SC=C1	REAL300018082791	0	39	0.0	-30.83	331.88	11.33	-19.50
CC1=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)SC=C1	REAL300018082791	1	39	0.0	-32.09	337.13	11.42	-20.67
O=C([O-])C[N@H+](CC1=CC=C(C2=CC=CC=C2)C=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082792	0	49	0.0	-36.83	402.03	15.13	-21.70
O=C([O-])C[N@@H+](CC1=CC=C(C2=CC=CC=C2)C=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082792	1	49	0.0	-37.82	402.22	15.13	-22.69
CC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082793	0	42	0.0	-35.07	342.01	11.95	-23.12
CC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082793	1	42	0.0	-34.26	349.24	12.39	-21.87
CSC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082794	0	43	0.0	-36.72	368.21	12.74	-23.98
CSC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082794	1	43	0.0	-36.90	368.24	12.74	-24.16
CC1=CC=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082795	0	42	0.0	-34.64	342.10	11.95	-22.69
CC1=CC=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082795	1	42	0.0	-34.12	349.44	12.39	-21.73
O=C([O-])C[N@H+](CC1=CSC=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082796	0	36	0.0	-34.68	311.80	10.25	-24.43
O=C([O-])C[N@@H+](CC1=CSC=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082796	1	36	0.0	-34.37	311.78	10.29	-24.08
CC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082797	0	39	0.0	-31.06	334.02	11.24	-19.82
CC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082797	1	39	0.0	-32.83	340.28	11.66	-21.17
CC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C(C)=C1	REAL300018082798	0	45	0.0	-33.23	360.36	12.89	-20.34
CC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C(C)=C1	REAL300018082798	1	45	0.0	-33.57	365.38	13.05	-20.52
CC1=CC=C(C)C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082799	0	45	0.0	-32.79	360.24	12.86	-19.93
CC1=CC=C(C)C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082799	1	45	0.0	-33.39	365.35	13.05	-20.34
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC2=CC=CN=C2C=C1	REAL300018082800	0	44	0.0	-38.99	368.93	12.08	-26.91
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC2=CC=CN=C2C=C1	REAL300018082800	1	44	0.0	-37.75	361.54	11.64	-26.11
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1CC2C=CC1C2	REAL300018082801	0	44	0.0	-32.59	345.68	12.30	-20.29
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1CC2C=CC1C2	REAL300018082801	1	44	0.0	-37.20	342.54	12.02	-25.18
CC(C)(C)C1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082802	0	51	0.0	-35.45	404.04	14.03	-21.42
CC(C)(C)C1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082802	1	51	0.0	-34.71	396.90	13.61	-21.10
O=C([O-])C[N@H+](CC1=CC=C(Cl)O1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082803	0	36	0.0	-40.43	320.89	10.19	-30.24
O=C([O-])C[N@@H+](CC1=CC=C(Cl)O1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082803	1	36	0.0	-32.41	326.82	10.57	-21.84
O=C([O-])CN(CC1=CC=C(Cl)O1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082803	1	35	-1.0	-45.88	320.92	8.02	-37.86
O=C([O-])CN(CC1=CN(C2CCC2)N=N1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082804	0	44	-1.0	-56.28	364.81	7.79	-48.49
CC(C)(C)N1N=NC(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018082805	0	45	-1.0	-46.55	376.37	6.93	-39.62
C=CCCN1C=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)N=N1	REAL300018082806	0	44	-1.0	-40.92	373.90	7.65	-33.27
O=C([O-])C[N@H+](CC[C@@H]1C[C@H]1C1=CC=CC=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082807	0	49	0.0	-37.54	393.09	14.26	-23.28
O=C([O-])C[N@@H+](CC[C@@H]1C[C@H]1C1=CC=CC=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082807	1	49	0.0	-40.13	399.00	14.67	-25.46
CC1=CC(C)=C(C=CC[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C(C)=C1	REAL300018082808	0	52	0.0	-35.52	412.79	14.52	-21.00
CC1=CC(C)=C(C=CC[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C(C)=C1	REAL300018082808	1	52	0.0	-36.80	419.59	14.93	-21.87
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=CC(CC2CCC2)=C1	REAL300018082809	0	52	0.0	-34.52	411.75	14.79	-19.73
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=CC(CC2CCC2)=C1	REAL300018082809	1	52	0.0	-33.73	419.09	15.23	-18.50
CN1N=C2CCSCC2=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082810	0	47	0.0	-34.17	385.31	11.06	-23.11
CN1N=C2CCSCC2=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082810	1	47	0.0	-40.97	386.76	11.08	-29.89
CN1N=C2CCSCC2=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082810	1	46	-1.0	-46.46	380.91	8.66	-37.80
CCOC1=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CC=C1OC	REAL300018082811	0	50	0.0	-38.82	408.60	11.84	-26.98
CCOC1=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CC=C1OC	REAL300018082811	1	50	0.0	-39.86	408.62	11.83	-28.03
CCCC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082812	0	48	0.0	-35.50	392.41	13.94	-21.56
CCCC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082812	1	48	0.0	-34.77	385.00	13.49	-21.28
CC1=CC=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1C	REAL300018082813	0	45	0.0	-32.96	355.72	12.71	-20.25
CC1=CC=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1C	REAL300018082813	1	45	0.0	-33.47	361.77	12.95	-20.52
CCCOC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082814	0	49	0.0	-36.73	400.85	12.74	-23.99
CCCOC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082814	1	49	0.0	-36.59	400.89	12.74	-23.85
O=C([O-])C[N@H+](CC1=CC2=CC=CC=C2O1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082815	0	42	0.0	-37.28	357.52	12.39	-24.89
O=C([O-])C[N@@H+](CC1=CC2=CC=CC=C2O1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082815	1	42	0.0	-33.59	356.90	12.35	-21.24
O=C([O-])C[N@H+](CC1=CC=C(C2=CC=CC=C2)O1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082816	0	46	0.0	-40.89	383.30	13.33	-27.56
O=C([O-])C[N@@H+](CC1=CC=C(C2=CC=CC=C2)O1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082816	1	46	0.0	-33.23	389.40	13.72	-19.51
CC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1[N+](=O)[O-]	REAL300018082817	0	44	0.0	-50.45	371.95	12.91	-37.54
CC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1[N+](=O)[O-]	REAL300018082817	1	44	0.0	-43.55	372.04	12.92	-30.63
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC2=CC=CC=C2C=C1	REAL300018082818	0	45	0.0	-37.43	373.91	13.98	-23.45
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC2=CC=CC=C2C=C1	REAL300018082818	1	45	0.0	-36.69	366.49	13.53	-23.16
CN1C=CC=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082819	0	40	0.0	-37.16	326.63	10.73	-26.43
CN1C=CC=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082819	1	40	0.0	-29.63	318.77	10.63	-19.00
COC1=CC(OC)=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082820	0	47	0.0	-37.53	386.84	10.32	-27.21
COC1=CC(OC)=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082820	1	47	0.0	-37.05	387.03	10.32	-26.73
C=CCOC1=CC=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082821	0	47	0.0	-32.92	384.93	12.09	-20.83
C=CCOC1=CC=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082821	1	47	0.0	-35.65	392.29	12.52	-23.13
CC1=CC(C)=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1C	REAL300018082822	0	48	0.0	-32.70	377.83	13.39	-19.31
CC1=CC(C)=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1C	REAL300018082822	1	48	0.0	-33.44	382.90	13.51	-19.93
CC1=NC(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CS1	REAL300018082823	0	37	-1.0	-49.78	328.90	7.19	-42.59
CC1=NC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CS1	REAL300018082823	1	38	0.0	-28.04	327.72	9.02	-19.02
CC1=NC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CS1	REAL300018082823	1	38	0.0	-33.41	335.32	9.78	-23.63
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CC2=C1OCO2	REAL300018082824	0	46	0.0	-44.41	376.24	9.22	-35.19
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CC2=C1OCO2	REAL300018082824	1	46	0.0	-43.41	383.60	9.67	-33.74
O=C([O-])CN(CC1=NN(C2=CC=CC=C2)N=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082825	0	44	-1.0	-45.20	374.70	8.74	-36.46
O=C([O-])C[N@H+](CC1=CC=C(N2C=CN=C2)C=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082826	0	46	0.0	-42.52	383.99	14.10	-28.42
O=C([O-])C[N@@H+](CC1=CC=C(N2C=CN=C2)C=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082826	1	46	0.0	-43.05	383.97	14.10	-28.95
COC1=CC=C(C)C=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082827	0	46	0.0	-35.49	376.90	11.85	-23.64
COC1=CC=C(C)C=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082827	1	46	0.0	-32.80	378.49	11.78	-21.02
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=NC2=CC=CC=C2N=C1	REAL300018082828	0	43	0.0	-32.60	356.73	9.53	-23.07
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=NC2=CC=CC=C2N=C1	REAL300018082828	1	43	0.0	-43.29	358.39	10.05	-33.24
O=C([O-])CN(CC1=CC=C(C(F)(F)F)C=C1)CC1=NC2=CC=CC=C2N=C1	REAL300018082828	1	42	-1.0	-52.59	358.33	7.83	-44.76
COC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1F	REAL300018082829	0	43	0.0	-37.64	363.73	11.09	-26.55
COC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1F	REAL300018082829	1	43	0.0	-41.33	363.75	11.09	-30.24
O=C([O-])C[N@H+](CC1=CN(C2=CC=CC=C2)N=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082830	0	46	0.0	-41.01	387.35	12.88	-28.13
O=C([O-])C[N@@H+](CC1=CN(C2=CC=CC=C2)N=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082830	1	46	0.0	-38.03	387.23	12.90	-25.13
O=C([O-])CN(CC1=CN(C2=CC=CC=C2)N=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082830	1	45	-1.0	-48.65	380.95	10.33	-38.32
CC1CC1C1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)O1	REAL300018082831	0	46	0.0	-32.30	384.69	13.04	-19.26
CC1CC1C1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)O1	REAL300018082831	1	46	0.0	-37.90	378.64	12.67	-25.23
COC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1C	REAL300018082832	0	46	0.0	-36.68	377.57	11.77	-24.91
COC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1C	REAL300018082832	1	46	0.0	-36.62	377.60	11.76	-24.86
COC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C(Cl)=C1	REAL300018082833	0	43	0.0	-27.29	362.95	11.09	-16.20
COC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C(Cl)=C1	REAL300018082833	1	43	0.0	-36.06	371.17	11.51	-24.55
COC1=CC=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C(Cl)=C1	REAL300018082833	1	42	-1.0	-42.24	366.52	8.90	-33.34
O=C([O-])C[N@H+](CC1=CSC2=CC=CC=C12)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082834	0	42	0.0	-34.48	359.64	12.75	-21.73
O=C([O-])C[N@@H+](CC1=CSC2=CC=CC=C12)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082834	1	42	0.0	-35.87	361.61	13.05	-22.82
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC2=CC=CC=C2OC1	REAL300018082835	0	45	0.0	-37.76	364.31	11.72	-26.04
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CCC(C)C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082836	0	41	0.0	-40.95	322.70	10.73	-30.22
CCC(C)C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082836	1	41	0.0	-32.61	320.86	10.50	-22.11
CCCC(C)C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082837	0	44	0.0	-40.95	344.20	11.50	-29.45
CCCC(C)C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082837	1	44	0.0	-32.57	342.36	11.27	-21.30
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CCC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)O1	REAL300018082842	0	42	0.0	-32.69	353.28	11.55	-21.14
CCC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)O1	REAL300018082842	1	42	0.0	-34.35	353.81	11.60	-22.75
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=C(F)C=C1Cl	REAL300018082843	0	39	0.0	-26.77	339.90	11.85	-14.92
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CC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1F	REAL300018082844	0	42	0.0	-41.17	347.41	11.99	-29.18
CC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1F	REAL300018082844	1	42	0.0	-37.09	354.75	12.42	-24.67
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CC(C)OC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082846	0	49	0.0	-37.92	397.44	12.60	-25.32
CC(C)OC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082846	1	49	0.0	-36.68	397.82	12.61	-24.07
CC1=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CC=C1F	REAL300018082847	0	42	0.0	-38.29	354.75	12.41	-25.88
CC1=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CC=C1F	REAL300018082847	1	42	0.0	-38.23	354.75	12.41	-25.82
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=C2NC=CC2=CC=C1	REAL300018082848	0	43	0.0	-33.92	357.38	11.80	-22.12
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=C2NC=CC2=CC=C1	REAL300018082848	1	43	0.0	-35.31	353.89	11.35	-23.96
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O=C([O-])C[N@H+](CC1=CSC([N+](=O)[O-])=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082849	1	38	0.0	-37.59	341.89	11.16	-26.43
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CC(C)CC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082850	0	51	0.0	-35.49	409.14	14.40	-21.09
CC(C)CC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082850	1	51	0.0	-33.90	409.03	14.40	-19.50
CC1=CC(C)=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082851	0	45	0.0	-34.67	363.35	12.59	-22.08
CC1=CC(C)=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082851	1	45	0.0	-34.03	370.85	13.05	-20.98
COC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1[N+](=O)[O-]	REAL300018082852	0	45	0.0	-41.49	383.54	12.46	-29.03
COC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1[N+](=O)[O-]	REAL300018082852	1	45	0.0	-47.93	383.55	12.46	-35.47
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O=C([O-])C[N@@H+](CC1=NC=CS1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082855	1	35	0.0	-38.01	306.01	8.69	-29.32
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CCC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082858	0	42	0.0	-32.22	361.70	12.45	-19.77
CCC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082858	1	42	0.0	-32.76	361.72	12.44	-20.32
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O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CCCOC1	REAL300018082859	1	41	0.0	-35.31	331.46	9.42	-25.89
CN1C2=CC=CC=C2N=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082860	0	44	-1.0	-55.46	368.26	9.48	-45.98
CN1C2=CC=CC=C2N=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082860	1	45	0.0	-46.57	369.54	11.57	-35.00
CN1C2=CC=CC=C2N=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082860	1	45	0.0	-46.00	370.16	11.74	-34.26
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=C2OCCC2=C1	REAL300018082861	0	44	0.0	-37.87	363.93	11.57	-26.30
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=C2OCCC2=C1	REAL300018082861	1	44	0.0	-37.77	363.70	11.55	-26.22
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=C(N2CCCC2)N=C1	REAL300018082862	0	50	0.0	-40.38	394.52	11.12	-29.26
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=C(N2CCCC2)N=C1	REAL300018082862	1	50	0.0	-35.65	394.73	11.20	-24.45
O=C([O-])C[N@H+](CC1=CN=CS1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082863	0	35	0.0	-36.07	313.01	9.00	-27.07
O=C([O-])C[N@@H+](CC1=CN=CS1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082863	1	35	0.0	-35.90	306.83	8.53	-27.37
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O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=C2C=CNC2=CC=C1	REAL300018082864	0	43	0.0	-35.59	356.21	11.68	-23.91
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=C2C=CNC2=CC=C1	REAL300018082864	1	43	0.0	-33.94	353.71	11.35	-22.59
CN1C=NC=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082865	0	39	0.0	-41.41	321.85	10.41	-31.00
CN1C=NC=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082865	1	39	0.0	-38.51	322.70	10.78	-27.73
CN1C=NC=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082865	1	38	-1.0	-40.23	312.73	8.15	-32.08
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=C2C=CNC2=C1	REAL300018082866	0	43	0.0	-38.48	359.33	11.74	-26.74
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=C2C=CNC2=C1	REAL300018082866	1	43	0.0	-37.42	359.37	11.74	-25.68
CC1=NN(C)C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082867	0	42	0.0	-37.91	343.72	9.44	-28.47
CC1=NN(C)C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082867	1	42	0.0	-34.19	333.72	9.22	-24.97
CC1=NN(C)C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082867	1	41	-1.0	-45.60	342.70	7.16	-38.44
O=C([O-])CN(CC1=CSC=N1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082868	0	34	-1.0	-43.20	304.59	6.04	-37.16
CC(C)(C)N1C=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082869	0	48	0.0	-35.38	391.19	11.51	-23.87
CC(C)(C)N1C=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082869	1	48	0.0	-37.71	391.30	11.49	-26.22
CC(C)(C)N1C=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082869	1	47	-1.0	-44.24	384.64	8.96	-35.28
CN1N=CC=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082870	0	39	0.0	-37.71	322.12	8.84	-28.87
CN1N=CC=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082870	1	39	0.0	-33.73	312.44	8.68	-25.05
CN1N=CC=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082870	1	38	-1.0	-44.06	323.18	6.73	-37.33
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CN=C(N2CCCC2)N=C1	REAL300018082871	0	49	0.0	-40.25	397.13	11.54	-28.71
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COCCOC1=CC=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082872	0	50	0.0	-33.99	405.66	10.78	-23.21
COCCOC1=CC=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082872	1	50	0.0	-37.73	413.01	11.21	-26.52
COC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1Cl	REAL300018082873	0	43	0.0	-36.44	373.53	11.57	-24.87
COC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1Cl	REAL300018082873	1	43	0.0	-39.53	373.55	11.56	-27.97
COC1=NC=CC=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082874	0	42	0.0	-39.64	353.18	8.62	-31.02
COC1=NC=CC=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082874	1	42	0.0	-36.62	354.96	8.54	-28.08
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CC1=NC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082876	0	38	0.0	-35.45	328.68	9.24	-26.21
CC1=NC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082876	1	38	0.0	-35.17	328.41	9.31	-25.86
CC1=NC=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082876	1	37	-1.0	-45.22	328.58	7.11	-38.11
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CN(C)C1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1F	REAL300018082903	0	47	0.0	-36.67	388.93	11.26	-25.41
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CN(C)C1=NC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)N1C	REAL300018082910	0	47	0.0	-40.08	373.95	10.66	-29.42
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CN(C)C1=NC=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)N1C	REAL300018082910	1	46	-1.0	-41.16	370.90	8.02	-33.14
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CC(C)COC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082912	1	52	0.0	-36.31	420.99	13.44	-22.87
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CC1(C)CCCC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300018082914	0	51	0.0	-38.87	377.17	12.80	-26.07
CC1(C)CCCC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300018082914	1	51	0.0	-37.99	383.64	12.99	-25.00
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O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=C2CCCC2=C1	REAL300018082916	1	46	0.0	-34.63	373.39	13.62	-21.01
COC1=CC2=C(C=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)OCO2	REAL300018082917	0	46	0.0	-37.34	381.17	9.82	-27.52
COC1=CC2=C(C=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)OCO2	REAL300018082917	1	46	0.0	-34.18	376.64	9.37	-24.81
COC1=CC2=C(C=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)OCO2	REAL300018082917	1	45	-1.0	-48.11	377.10	7.16	-40.95
COC1=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)SC=C1	REAL300018082918	0	40	0.0	-34.47	348.45	10.16	-24.31
COC1=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)SC=C1	REAL300018082918	1	40	0.0	-30.00	341.71	9.77	-20.23
CC(C)COC1=CC=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082919	0	52	0.0	-32.64	413.63	13.00	-19.64
CC(C)COC1=CC=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082919	1	52	0.0	-35.15	420.99	13.44	-21.71
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=C(F)C2=CC=CC=C12	REAL300018082920	0	45	0.0	-36.85	369.42	13.77	-23.08
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=C(F)C2=CC=CC=C12	REAL300018082920	1	45	0.0	-39.07	375.64	13.92	-25.15
O=C([O-])C[N@H+](CCC1CCOCC1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082921	0	46	0.0	-35.79	355.90	9.93	-25.86
O=C([O-])C[N@@H+](CCC1CCOCC1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082921	1	46	0.0	-37.41	355.75	9.91	-27.50
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1CCSCC1	REAL300018082922	0	43	0.0	-35.05	343.43	11.43	-23.62
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1CCSCC1	REAL300018082922	1	43	0.0	-41.35	339.06	11.46	-29.89
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1CCCCCC1	REAL300018082923	0	48	0.0	-33.04	355.16	12.15	-20.89
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1CCCCCC1	REAL300018082923	1	48	0.0	-41.41	351.10	12.21	-29.20
CC1(C)CC2=CC=CC(C[N@H+](CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)=C2O1	REAL300018082924	0	50	0.0	-38.60	405.56	12.98	-25.62
CC1(C)CC2=CC=CC(C[N@@H+](CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)=C2O1	REAL300018082924	1	50	0.0	-33.93	406.33	12.98	-20.95
O=C([O-])CN(CC1=NC2=C(CCCC2)S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082925	0	44	-1.0	-50.19	370.07	9.02	-41.17
O=C([O-])C[N@H+](CC1=NC2=C(CCCC2)S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082925	1	45	0.0	-28.84	370.13	11.06	-17.78
O=C([O-])C[N@@H+](CC1=NC2=C(CCCC2)S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082925	1	45	0.0	-38.11	371.43	11.19	-26.92
O=C([O-])CN(CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=NC=C1Cl	REAL300018082926	0	37	-1.0	-39.72	332.25	7.84	-31.88
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=NC=C1Cl	REAL300018082926	1	38	0.0	-38.52	332.61	10.35	-28.17
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=NC=C1Cl	REAL300018082926	1	38	0.0	-37.98	337.18	10.42	-27.56
CC1=CC(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=NN1C	REAL300018082927	0	41	-1.0	-53.37	344.89	7.46	-45.91
CC1=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=NN1C	REAL300018082927	1	42	0.0	-30.54	343.83	9.46	-21.08
CC1=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=NN1C	REAL300018082927	1	42	0.0	-34.78	351.55	10.08	-24.70
CCC1=NC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082928	0	43	0.0	-39.24	360.87	10.24	-29.00
CCC1=NC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082928	1	43	0.0	-40.93	361.11	10.23	-30.70
CCC1=NC=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082928	1	42	-1.0	-43.47	354.41	7.69	-35.78
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=CC(N2C=CC=N2)=C1	REAL300018082929	0	46	0.0	-34.75	386.26	12.91	-21.84
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=CC(N2C=CC=N2)=C1	REAL300018082929	1	46	0.0	-47.37	379.02	12.48	-34.89
CC1=CC(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=NO1	REAL300018082930	0	37	-1.0	-42.59	317.20	7.15	-35.44
CC1=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=NO1	REAL300018082930	1	38	0.0	-28.29	318.94	9.42	-18.87
CC1=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=NO1	REAL300018082930	1	38	0.0	-35.24	326.18	10.06	-25.18
CCN1C=NC=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082931	0	42	0.0	-39.01	339.14	11.37	-27.64
CCN1C=NC=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082931	1	42	0.0	-40.35	343.80	11.31	-29.04
CCN1C=NC=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082931	1	41	-1.0	-48.92	345.06	9.23	-39.69
CC1=NC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)N1C	REAL300018082932	0	42	0.0	-41.44	341.74	10.20	-31.24
CC1=NC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)N1C	REAL300018082932	1	42	0.0	-31.15	332.56	10.10	-21.05
CC1=NC=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)N1C	REAL300018082932	1	41	-1.0	-40.84	332.24	7.94	-32.90
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC2=CC=NC=C2C=C1	REAL300018082933	0	44	0.0	-40.71	361.42	11.77	-28.94
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC2=CC=NC=C2C=C1	REAL300018082933	1	44	0.0	-40.58	361.40	11.75	-28.83
O=C([O-])C[N@H+](CC1=CN=C2CCCN12)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082934	0	43	0.0	-38.24	350.90	11.45	-26.79
O=C([O-])C[N@@H+](CC1=CN=C2CCCN12)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082934	1	43	0.0	-40.77	347.50	10.83	-29.94
O=C([O-])CN(CC1=CN=C2CCCN12)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082934	1	42	-1.0	-52.45	346.22	8.56	-43.89
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=C(F)C=N1	REAL300018082935	0	38	0.0	-28.61	322.11	9.50	-19.11
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=C(F)C=N1	REAL300018082935	1	38	0.0	-36.26	329.91	10.37	-25.89
O=C([O-])CN(CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=C(F)C=N1	REAL300018082935	1	37	-1.0	-48.63	323.41	7.71	-40.92
CC1=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)SC=N1	REAL300018082936	0	38	0.0	-34.41	327.25	9.42	-24.99
CC1=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)SC=N1	REAL300018082936	1	38	0.0	-35.44	332.23	9.52	-25.92
CC1=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)SC=N1	REAL300018082936	1	37	-1.0	-43.25	326.17	6.91	-36.34
COC1=CC(F)=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082937	0	43	0.0	-38.17	363.94	11.08	-27.09
COC1=CC(F)=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082937	1	43	0.0	-38.02	363.74	11.08	-26.94
CC(C)(C)C1=NC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082938	0	49	0.0	-38.45	392.57	11.18	-27.27
CC(C)(C)C1=NC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082938	1	49	0.0	-38.58	392.57	11.19	-27.39
CC(C)(C)C1=NC=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018082938	1	48	-1.0	-44.05	393.27	9.05	-35.00
CC1=NOC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082939	0	38	0.0	-32.59	318.96	9.51	-23.08
CC1=NOC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082939	1	38	0.0	-39.82	326.64	9.99	-29.83
CC1=NOC(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082939	1	37	-1.0	-39.64	318.81	7.36	-32.28
CC1=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=CO1	REAL300018082940	0	39	0.0	-33.11	326.00	10.49	-22.62
CC1=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=CO1	REAL300018082940	1	39	0.0	-34.38	329.67	10.56	-23.82
CC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C(Cl)=C1	REAL300018082941	0	42	0.0	-25.73	354.89	12.45	-13.28
CC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C(Cl)=C1	REAL300018082941	1	42	0.0	-25.90	355.91	12.47	-13.43
CC1=CC=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C(Cl)=C1	REAL300018082941	1	41	-1.0	-42.59	358.45	10.27	-32.32
O=C([O-])C[N@H+](CCC1=CC=CC(Cl)=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082942	0	42	0.0	-40.57	361.75	12.68	-27.89
O=C([O-])C[N@@H+](CCC1=CC=CC(Cl)=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082942	1	42	0.0	-41.00	366.57	13.06	-27.94
O=C([O-])CN(CC1=NOC=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082943	0	34	-1.0	-42.62	295.26	6.33	-36.29
O=C([O-])C[N@H+](CC1=NOC=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082943	1	35	0.0	-41.60	297.64	8.81	-32.79
O=C([O-])C[N@@H+](CC1=NOC=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082943	1	35	0.0	-28.96	297.14	8.59	-20.37
CS(=O)C1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082944	0	44	0.0	-42.75	380.22	10.31	-32.44
CS(=O)C1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082944	1	44	0.0	-47.59	380.25	10.31	-37.28
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=C2CCCCC2=C1	REAL300018082945	0	49	0.0	-35.33	390.54	14.20	-21.13
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC=C2CCCCC2=C1	REAL300018082945	1	49	0.0	-34.12	390.58	14.20	-19.92
CC1=CC=C(C(C)C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082946	0	48	0.0	-39.38	385.76	13.74	-25.64
CC1=CC=C(C(C)C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082946	1	48	0.0	-29.08	381.99	13.29	-15.79
COCC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)O1	REAL300018082947	0	43	0.0	-32.50	358.47	9.37	-23.13
COCC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)O1	REAL300018082947	1	43	0.0	-40.12	359.40	9.46	-30.66
COCC1=CC=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)O1	REAL300018082947	1	42	-1.0	-44.20	358.19	7.20	-37.00
CC(C)(C)OC1=CC=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082948	0	52	0.0	-32.40	401.29	12.44	-19.96
CC(C)(C)OC1=CC=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082948	1	52	0.0	-35.15	408.52	12.86	-22.29
CC(C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)C1CCCCC1	REAL300018082949	0	51	0.0	-37.75	383.70	13.24	-24.51
CC(C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1)C1CCCCC1	REAL300018082949	1	51	0.0	-32.81	384.62	13.23	-19.58
CC1=CN=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)O1	REAL300018082950	0	37	-1.0	-48.88	318.16	4.99	-43.89
CC1=CNC(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018082951	0	38	-1.0	-52.62	323.90	6.59	-46.03
CC1=CNC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018082951	1	39	0.0	-28.13	323.55	8.56	-19.57
CC1=CNC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018082951	1	39	0.0	-43.27	323.90	8.78	-34.49
CCOC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C(C)=C1	REAL300018082952	0	49	0.0	-35.42	390.77	12.42	-23.00
CCOC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C(C)=C1	REAL300018082952	1	49	0.0	-36.31	395.75	12.54	-23.77
COC1=CC(C)=CC=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082953	0	46	0.0	-35.92	376.73	11.88	-24.04
COC1=CC(C)=CC=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082953	1	46	0.0	-33.01	378.60	11.80	-21.21
CC1=NC(C)=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)O1	REAL300018082954	0	41	0.0	-33.77	344.19	7.92	-25.85
CC1=NC(C)=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)O1	REAL300018082954	1	41	0.0	-37.20	347.76	8.00	-29.20
CC1=NC(C)=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)O1	REAL300018082954	1	40	-1.0	-47.14	341.19	5.42	-41.72
COCC1=CSC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082955	0	43	0.0	-33.59	367.61	10.17	-23.42
COCC1=CSC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082955	1	43	0.0	-35.14	373.54	10.59	-24.55
CCCC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082956	0	45	0.0	-30.71	377.19	12.80	-17.91
CCCC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082956	1	45	0.0	-32.68	383.07	13.22	-19.46
CC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)N=C1	REAL300018082957	0	41	0.0	-28.21	337.16	10.08	-18.13
CC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)N=C1	REAL300018082957	1	41	0.0	-33.66	344.94	10.93	-22.73
O=C([O-])C[N@H+](CC1=CC=NS1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082958	0	35	0.0	-38.06	313.03	9.58	-28.48
O=C([O-])C[N@@H+](CC1=CC=NS1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082958	1	35	0.0	-34.80	313.00	9.58	-25.22
O=C([O-])CN(CC1=CC=NS1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082958	1	34	-1.0	-40.20	306.65	7.00	-33.20
CC(C)N1C=CN=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082959	0	44	-1.0	-42.54	364.69	9.44	-33.10
CC1=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=CC=C1[N+](=O)[O-]	REAL300018082960	0	44	0.0	-46.28	361.24	12.71	-33.57
CC1=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=CC=C1[N+](=O)[O-]	REAL300018082960	1	44	0.0	-45.57	369.64	12.94	-32.63
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CC=C1Cl	REAL300018082961	0	43	0.0	-38.94	373.54	11.57	-27.37
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CC=C1Cl	REAL300018082961	1	43	0.0	-39.88	373.56	11.56	-28.32
CC1=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CS1	REAL300018082962	0	39	0.0	-35.04	340.03	11.47	-23.57
CC1=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CS1	REAL300018082962	1	39	0.0	-34.07	333.70	11.11	-22.96
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O=C([O-])C[N@H+](CC1=NN(C2=CC=CC=C2)C=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082964	1	46	0.0	-43.15	381.48	12.61	-30.54
O=C([O-])C[N@@H+](CC1=NN(C2=CC=CC=C2)C=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082964	1	46	0.0	-30.35	380.23	12.39	-17.96
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CCC1=NN(C)C=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082966	0	45	0.0	-38.89	369.50	10.77	-28.12
CCC1=NN(C)C=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082966	1	45	0.0	-39.22	373.40	10.85	-28.37
CCC1=NN(C)C=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082966	1	44	-1.0	-46.96	370.08	8.68	-38.28
O=C([O-])CN(CC1=NN2CCCCC2=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082967	0	45	-1.0	-54.09	367.15	8.62	-45.47
O=C([O-])C[N@H+](CC1=NN2CCCCC2=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082967	1	46	0.0	-39.34	367.15	10.82	-28.52
O=C([O-])C[N@@H+](CC1=NN2CCCCC2=C1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082967	1	46	0.0	-29.94	366.07	10.62	-19.32
CCC1=CC=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082968	0	45	0.0	-34.96	370.91	13.16	-21.80
CCC1=CC=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082968	1	45	0.0	-33.95	370.92	13.16	-20.79
COC1=NC=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082969	0	38	-1.0	-43.17	339.26	4.82	-38.35
COC1=NC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082969	1	39	0.0	-34.98	339.48	6.89	-28.09
COC1=NC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)S1	REAL300018082969	1	39	0.0	-37.51	339.20	6.96	-30.55
CC1=NC=CN=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082970	0	40	0.0	-31.27	329.65	8.63	-22.64
CC1=NC=CN=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082970	1	40	0.0	-35.25	335.46	8.87	-26.38
CC1=NC=CN=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082970	1	39	-1.0	-48.99	329.51	6.25	-42.74
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O=C([O-])CN(CC1=CC=C(C(F)(F)F)C=C1)CC1=CC2=C(C=N1)OCCO2	REAL300018082971	1	43	-1.0	-47.39	359.16	6.34	-41.05
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O=C([O-])CN(CC1=CN=C2C=CC(Cl)=CN12)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082972	1	41	-1.0	-44.81	358.01	9.85	-34.96
CC1=CC=CN2C(C[N@H+](CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)=CN=C12	REAL300018082973	0	45	0.0	-41.92	369.64	12.27	-29.65
CC1=CC=CN2C(C[N@@H+](CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)=CN=C12	REAL300018082973	1	45	0.0	-33.90	361.64	12.09	-21.81
CC1=CC=CN2C(CN(CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)=CN=C12	REAL300018082973	1	44	-1.0	-45.86	362.81	9.94	-35.92
CCN1N=CN=C1CN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082974	0	40	-1.0	-48.89	340.03	8.35	-40.54
CN1C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CN=C1Cl	REAL300018082975	0	39	0.0	-40.29	337.55	10.11	-30.18
CN1C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CN=C1Cl	REAL300018082975	1	39	0.0	-32.96	328.27	10.01	-22.95
CN1C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CN=C1Cl	REAL300018082975	1	38	-1.0	-45.71	336.47	7.84	-37.87
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CC1=CN=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)N1C	REAL300018082977	0	41	-1.0	-41.28	333.86	7.70	-33.58
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CCOC1=CC=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018082980	0	45	0.0	-28.59	369.54	8.84	-19.75
CCOC1=CC=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018082980	1	45	0.0	-35.55	377.55	9.90	-25.65
CCOC1=CC=CC(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018082980	1	44	-1.0	-51.32	371.05	7.22	-44.10
CC1=C(Cl)C=CC=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082981	0	42	0.0	-36.43	353.29	12.62	-23.81
CC1=C(Cl)C=CC=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082981	1	42	0.0	-36.38	358.02	12.82	-23.56
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CC1=CC=CC2=NC=C(C[N@H+](CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)N21	REAL300018082983	0	45	0.0	-40.83	359.03	11.98	-28.85
CC1=CC=CC2=NC=C(C[N@@H+](CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)N21	REAL300018082983	1	45	0.0	-40.58	361.20	12.09	-28.49
CC1=CC=CC2=NC=C(CN(CC(=O)[O-])CC3=CC=C(C(F)(F)F)C=C3)N21	REAL300018082983	1	44	-1.0	-51.53	368.72	10.73	-40.80
CC1=CC(Cl)=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082984	0	42	0.0	-32.83	358.69	12.44	-20.39
CC1=CC(Cl)=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082984	1	42	0.0	-36.55	366.01	12.89	-23.66
COCC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082985	0	46	0.0	-37.77	383.09	11.45	-26.32
COCC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018082985	1	46	0.0	-35.98	382.90	11.44	-24.54
O=C([O-])C[N@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC2=CC=CC(F)=C2N=C1	REAL300018082986	0	44	0.0	-39.91	375.41	12.10	-27.81
O=C([O-])C[N@@H+](CC1=CC=C(C(F)(F)F)C=C1)CC1=CC2=CC=CC(F)=C2N=C1	REAL300018082986	1	44	0.0	-45.33	375.44	12.08	-33.25
CC1=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CC2=CC=CN=C12	REAL300018082987	0	47	0.0	-38.63	389.07	12.92	-25.71
CC1=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=CC2=CC=CN=C12	REAL300018082987	1	47	0.0	-40.62	389.23	12.91	-27.71
CC1=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)SN=N1	REAL300018082988	0	36	-1.0	-40.60	312.41	6.05	-34.55
CC1=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)SN=N1	REAL300018082988	1	37	0.0	-37.67	324.03	8.90	-28.77
CC1=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)SN=N1	REAL300018082988	1	37	0.0	-38.60	321.39	8.51	-30.09
CCCOC1=CC=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1C	REAL300018082989	0	52	0.0	-36.36	420.95	13.50	-22.86
CCCOC1=CC=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=C1C	REAL300018082989	1	52	0.0	-36.30	420.76	13.48	-22.82
COC1=C(C)C=NC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1C	REAL300018082990	0	48	0.0	-37.96	383.36	10.29	-27.67
COC1=C(C)C=NC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1C	REAL300018082990	1	48	0.0	-33.87	392.93	10.95	-22.92
NC1=C(F)C=CC=C1C[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082991	0	41	0.0	-35.07	339.31	9.99	-25.08
NC1=C(F)C=CC=C1C[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1	REAL300018082991	1	41	0.0	-32.54	338.70	9.45	-23.09
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COC1=NSC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018082996	1	39	0.0	-39.24	345.53	7.67	-31.57
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CC1=C(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=NN1C	REAL300018082998	0	42	0.0	-34.32	346.14	9.98	-24.34
CC1=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=NN1C	REAL300018082998	1	42	0.0	-37.51	349.95	10.02	-27.49
CC1=C(CN(CC(=O)[O-])CC2=CC=C(C(F)(F)F)C=C2)C=NN1C	REAL300018082998	1	41	-1.0	-49.34	343.54	7.37	-41.97
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O=C([O-])C[N@@H+](CC1=CN=C(C2CC2)O1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082999	1	42	0.0	-34.59	357.78	9.11	-25.48
O=C([O-])CN(CC1=CN=C(C2CC2)O1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018082999	1	41	-1.0	-43.91	350.62	6.46	-37.45
O=C([O-])C[N@H+](CC1=NC2=CC=C(F)C=C2S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018083000	0	41	0.0	-31.32	359.56	10.84	-20.48
O=C([O-])C[N@@H+](CC1=NC2=CC=C(F)C=C2S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018083000	1	41	0.0	-38.74	360.76	10.96	-27.78
O=C([O-])CN(CC1=NC2=CC=C(F)C=C2S1)CC1=CC=C(C(F)(F)F)C=C1	REAL300018083000	1	40	-1.0	-47.16	359.59	8.81	-38.35
CC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1F	REAL300018084661	0	42	0.0	-40.74	332.34	10.61	-30.13
CC(C[NH2+]CC1=CC(Cl)=CC=C1[N+](=O)[O-])(C(=O)[O-])C1=CC=CC=C1	REAL300018084663	0	41	0.0	-50.93	347.26	11.02	-39.91
CC(C[NH2+]C1CC(C)(C)CC(C)(C)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084664	0	54	0.0	-35.61	374.85	11.24	-24.37
CC(C[NH2+]C1CCC2=CC(Br)=CC=C2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084665	0	46	0.0	-43.35	369.38	12.09	-31.26
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084666	0	52	0.0	-39.63	394.49	12.09	-27.54
COC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C(Cl)=C1OC	REAL300018084667	0	47	0.0	-50.23	385.38	9.71	-40.52
CC(C[NH2+]CC1=CC=C(C2=CC=CS2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084668	0	46	0.0	-42.86	371.98	12.54	-30.32
CC(C[NH2+]CC1=CC2=CC=CC=C2S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084669	0	42	0.0	-39.41	343.01	11.45	-27.96
CC(C)OC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018084670	0	49	0.0	-41.34	373.74	10.77	-30.57
CCCCCCCOC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018084671	0	61	0.0	-41.27	463.47	14.07	-27.20
CC(C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018084672	0	60	0.0	-39.43	438.58	14.28	-25.15
CC1=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CC=C1F	REAL300018084673	0	42	0.0	-47.17	337.51	10.63	-36.54
CC(C[NH2+]CC1=C2NC=CC2=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084674	0	43	0.0	-40.81	336.98	9.91	-30.90
CC(C[NH2+]CC1=CSC([N+](=O)[O-])=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084675	0	38	0.0	-57.79	330.82	9.73	-48.06
CC(C[NH2+]CC1=CC=CC=C1N1CCOCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084676	0	52	0.0	-37.84	389.57	9.42	-28.42
CC(C)CC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018084677	0	51	0.0	-39.12	385.77	12.61	-26.51
CC1=CC=C(C2=CC=CC(C[NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)=C2)C=C1	REAL300018084678	0	52	0.0	-45.75	406.40	14.01	-31.74
COC1=CC=C(Br)C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084679	0	43	0.0	-35.41	350.52	9.79	-25.62
COC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1[N+](=O)[O-]	REAL300018084680	0	45	0.0	-50.06	361.14	10.65	-39.41
CC(C[NH2+]CC1=CC(Cl)=CC(Cl)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084681	0	39	0.0	-46.90	344.24	10.94	-35.96
CC1=CC=CC=C1C1=CC=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084682	0	52	0.0	-45.38	406.84	14.01	-31.37
CC(C[NH2+]CC1=CC=CC(OC(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084683	0	43	0.0	-48.52	350.04	9.51	-39.01
CCOC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1OCC	REAL300018084684	0	53	0.0	-48.16	413.24	10.97	-37.19
CC(C)C1CCC([NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)CC1	REAL300018084685	0	51	0.0	-35.60	355.04	11.25	-24.35
CC(C[NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084686	0	42	0.0	-48.83	357.52	11.32	-37.51
CC(C[NH2+]CC1=CC=C(F)C=C1Br)(C(=O)[O-])C1=CC=CC=C1	REAL300018084687	0	39	0.0	-42.81	328.31	10.53	-32.28
CC(C[NH2+]CC1=CC=C2OC(F)(F)OC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084688	0	42	0.0	-50.92	350.39	9.03	-41.89
CC(C[NH2+]CC1=CC=NC2=CC=CC=C12)(C(=O)[O-])C1=CC=CC=C1	REAL300018084689	0	44	0.0	-45.84	342.06	10.17	-35.67
CC(C[NH2+]CC1=CC=CC(OC(F)(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084690	0	43	0.0	-44.43	351.62	9.69	-34.74
CC(C[NH2+]CC1=CC=C(S(C)(=O)=O)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084691	0	45	0.0	-51.95	365.31	7.44	-44.51
COC1=CC=CC=C1C1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018084692	0	53	0.0	-46.48	419.00	12.99	-33.49
CC(CCOCC1=CC=CC=C1)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084693	0	52	0.0	-38.45	397.46	11.38	-27.07
CC(C[NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084694	0	46	0.0	-41.49	365.00	12.20	-29.29
CC(C[NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084695	0	49	0.0	-46.18	401.72	13.87	-32.31
CC(C[NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084696	0	49	0.0	-46.32	401.73	13.86	-32.46
COC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C2=CC=CC=C12	REAL300018084697	0	49	0.0	-43.04	374.94	11.40	-31.64
CCC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018084698	0	42	0.0	-40.84	344.37	10.61	-30.23
CN1C2=CC=CC=C2N=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084699	0	45	0.0	-50.01	352.03	10.25	-39.76
CC(C[NH2+]CC1=CC=C2OCCC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084700	0	44	0.0	-43.47	341.51	9.74	-33.73
CC(C[NH2+]CC1=CSC(Br)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084701	0	36	0.0	-41.45	318.13	9.66	-31.79
CC(C[NH2+]CC1=CC=CC=C1OCC1=CC=NC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084702	0	52	0.0	-45.50	415.52	11.51	-33.99
CC(C[NH2+]CC1=CC=CC=C1OCC1=CC=CN=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084703	0	52	0.0	-43.34	415.57	11.49	-31.85
CC(C[NH2+]CC1=CC=C(N2CCCC2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084704	0	50	0.0	-42.83	379.54	9.82	-33.01
CC(C[NH2+]CC1=CC=CC(NS(C)(=O)=O)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084705	0	47	0.0	-54.63	384.37	6.64	-47.99
CC(C[NH2+]CC1=C2C=CNC2=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084706	0	43	0.0	-43.66	341.96	9.95	-33.71
CC(C[NH2+]CC1=CC=C2C=CNC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084707	0	43	0.0	-45.77	342.15	9.96	-35.81
CC(CC1=CC=CS1)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084708	0	42	0.0	-38.57	335.90	10.39	-28.18
CC(C[NH2+]CC1=CC=CC2=C1OC(F)(F)O2)(C(=O)[O-])C1=CC=CC=C1	REAL300018084709	0	42	0.0	-53.49	350.34	9.02	-44.47
CC1=CC(F)=CC=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084710	0	42	0.0	-46.04	331.99	10.62	-35.42
CC(C[NH2+]CC1=CC=C2OC(C)(C)CCC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084711	0	53	0.0	-42.59	396.24	11.73	-30.86
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084712	0	54	0.0	-39.89	390.05	12.85	-27.04
CN(C)C1=CC=CC=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084713	0	47	0.0	-40.69	362.04	9.93	-30.76
CC(C[NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084714	0	48	0.0	-44.79	374.85	11.55	-33.24
CC(C[NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084715	0	48	0.0	-48.09	380.20	11.58	-36.51
C[NH+]1CCN(C2=CC=C(C[NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)C=C2)CC1	REAL300018084716	0	57	1.0	-76.18	422.91	11.02	-65.16
CN1CCN(C2=CC=C(C[NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)C=C2)CC1	REAL300018084716	1	56	0.0	-41.02	413.84	8.63	-32.39
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084717	0	55	0.0	-43.32	414.98	7.47	-35.85
CC(C[NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084718	0	48	0.0	-49.97	392.12	8.42	-41.55
CC(C[NH2+]C1CCN(C2=CN=CC=N2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084719	0	49	0.0	-43.27	368.59	7.75	-35.52
CC(C[NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084720	0	54	0.0	-42.91	418.08	11.01	-31.90
CC(C[NH2+]C1CCN(CC2=CC=CC=C2Cl)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084721	0	54	0.0	-43.32	418.27	10.97	-32.35
CC(C[NH2+]C1CCN(CC2=CC=CC=N2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084722	0	53	0.0	-45.92	397.49	8.46	-37.46
CC(C[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084723	0	46	0.0	-51.84	376.03	11.21	-40.63
CC1=NN(C2=CC=C(Cl)C=C2)C(C)=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084724	0	52	0.0	-43.27	419.74	12.54	-30.73
CC(C[NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084725	0	46	0.0	-47.42	381.18	11.64	-35.78
CC1=NN(C2=CC=C(F)C=C2F)C(C)=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084726	0	52	0.0	-52.04	421.76	12.28	-39.76
CC(C)(C)N1C=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=N1	REAL300018084727	0	48	0.0	-44.70	373.53	9.75	-34.95
CN(C1=CC=CC=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1)C1CC[NH+](C)CC1	REAL300018084728	0	63	1.0	-81.41	453.80	12.88	-68.53
CC(C[NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084729	0	46	0.0	-47.15	381.71	10.62	-36.53
CC(C[NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084730	0	59	1.0	-76.12	442.57	12.90	-63.22
CC(C[NH2+]CC1=CC(Cl)=CC=C1OC(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018084731	0	43	0.0	-45.37	365.41	10.08	-35.29
CC(C[NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084732	0	46	0.0	-43.47	395.36	13.22	-30.25
CC(C[NH2+]CC1=CNN=C1C1=CC=C2OCOC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084733	0	49	0.0	-47.77	388.11	8.43	-39.34
COC1=CC=CC(C2=NNC=C2C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084734	0	50	0.0	-50.83	391.16	9.07	-41.76
COC1=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CC=C1OCC(F)(F)F	REAL300018084735	0	50	0.0	-46.37	405.80	10.49	-35.88
CC(C[NH2+]CC1=CN=C(N2CCCC2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084736	0	49	0.0	-51.20	379.80	9.81	-41.39
CC(C[NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084737	0	52	0.0	-48.07	416.93	11.44	-36.63
CC(C[NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084738	0	52	0.0	-44.30	409.65	11.50	-32.80
C[NH+](C)CCOC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018084739	0	55	1.0	-76.74	419.03	11.61	-65.13
CC(C)C1=NN(C)C=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084740	0	48	0.0	-43.83	370.83	9.55	-34.28
COCCOC1=CC=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084741	0	50	0.0	-43.87	390.60	9.41	-34.46
COC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1Cl	REAL300018084742	0	43	0.0	-45.89	351.15	9.76	-36.13
CC(C[NH2+]CC1=CC2=CC(Cl)=CC(Cl)=C2OC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084743	0	45	0.0	-46.58	383.51	11.47	-35.11
CC(C[NH2+]CC1=CSC(C2=CC=CC=N2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084744	0	44	0.0	-39.88	365.88	8.83	-31.05
CC(C[NH2+]CC1=CC2=C(C=C1[N+](=O)[O-])OCCO2)(C(=O)[O-])C1=CC=CC=C1	REAL300018084745	0	47	0.0	-50.33	369.16	9.64	-40.69
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084746	0	51	0.0	-44.49	392.17	11.50	-32.99
COC1=NC=C(Br)C=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084747	0	42	0.0	-41.99	352.72	7.26	-34.73
COC1=NC=CC=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084748	0	42	0.0	-43.34	331.39	6.68	-36.66
CC(C[NH2+]CC1=CC=C(Br)C=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084749	0	38	0.0	-38.42	321.91	8.69	-29.73
CC(C[NH2+]CC1=CN=C(N2CCOCC2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084750	0	48	0.0	-47.02	384.47	7.24	-39.78
CC(C[NH2+]CC1=CC=CC2=NC=CC=C12)(C(=O)[O-])C1=CC=CC=C1	REAL300018084751	0	44	0.0	-49.50	346.88	10.18	-39.32
CC(C[NH2+]CC1=CC=CC(OCC(F)(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084752	0	46	0.0	-48.39	381.71	10.62	-37.77
CC(C[NH2+]CC1=CC=CC2=C1OCCO2)(C(=O)[O-])C1=CC=CC=C1	REAL300018084753	0	45	0.0	-41.99	348.54	9.12	-32.87
CC(C[NH2+]CC1=CC=CC2=C1OCCCO2)(C(=O)[O-])C1=CC=CC=C1	REAL300018084754	0	48	0.0	-40.29	365.44	9.92	-30.37
CC(C[NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084755	0	46	0.0	-39.34	365.13	12.21	-27.13
CC(C[NH2+]C1CC(C2=CC=CC(Br)=C2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084756	0	46	0.0	-39.22	369.70	12.31	-26.91
CC(C[NH2+]C1CC(C2=CC=CC=C2Cl)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084757	0	46	0.0	-41.66	368.30	12.11	-29.55
CC(C[NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084758	0	47	0.0	-48.27	373.78	11.20	-37.07
CC(C[NH2+]CC1=CN=C(N2CCOCC2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084759	0	50	0.0	-51.85	388.93	8.31	-43.54
CCCN1C2=CC=CC=C2N=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084760	0	51	0.0	-40.03	389.60	11.89	-28.14
CCCOC1=CC=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084761	0	49	0.0	-45.75	383.64	10.96	-34.79
C#CCCOC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018084762	0	48	0.0	-42.67	383.25	11.47	-31.20
CC(C[NH2+]CC1=CC(C2=CC=CC=C2)=CS1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084763	0	46	0.0	-43.75	376.83	12.51	-31.24
CC(C[NH2+]CC1=CC=C(F)C(C2=CC=CS2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084764	0	46	0.0	-45.93	382.33	12.68	-33.25
CC1=C2C=C(C[NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)C=NC2=NN1	REAL300018084765	0	44	0.0	-51.29	348.68	8.43	-42.86
CC(C[NH2+]CC1=CC=CC(OC2CCCC2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084766	0	53	0.0	-41.82	399.71	12.11	-29.71
CCC1=NC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018084767	0	41	0.0	-45.07	338.97	8.65	-36.42
CC(C[NH2+]CC1=CC=CC=C1N1C=NC=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084768	0	45	0.0	-43.61	355.09	13.04	-30.57
CN1C=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C(C2=CC=CN=C2)=N1	REAL300018084769	0	48	0.0	-51.31	379.88	9.32	-41.99
CN1C=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C(C2=CC=NC=C2)=N1	REAL300018084770	0	48	0.0	-48.52	385.12	9.35	-39.17
CC(C[NH2+]CC1=CN=C2C=CC=CN12)(C(=O)[O-])C1=CC=CC=C1	REAL300018084771	0	42	0.0	-52.30	337.63	10.37	-41.93
CN(C)C1=NC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018084772	0	43	0.0	-45.25	352.40	8.85	-36.40
CC(C)OC1=CC=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084773	0	49	0.0	-45.61	380.07	10.78	-34.83
CN1C=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C(C2=CC3=CC=CC=C3O2)=N1	REAL300018084774	0	52	0.0	-51.26	419.22	11.92	-39.34
CC1=CC=C(C2=NC(C[NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)=CS2)C=C1	REAL300018084775	0	48	0.0	-37.70	391.87	11.37	-26.33
CC(C)C1=NC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CS1	REAL300018084776	0	44	0.0	-36.22	353.38	8.95	-27.27
CC(C[NH2+]CC1=CSC(C2CC2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084777	0	42	0.0	-36.56	342.07	9.14	-27.42
CC(C[NH2+]CC1=CC=CC(OCC2=CC=CC=C2F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084778	0	53	0.0	-46.90	425.77	13.38	-33.52
CC(C[NH2+]CC1=CSC(COC2=CC=CC=C2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084779	0	49	0.0	-43.88	407.22	10.25	-33.63
CCC1=NC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CS1	REAL300018084780	0	41	0.0	-45.45	338.84	8.40	-37.05
CC(CCC1=CC=CC(F)=C1)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084781	0	48	0.0	-43.22	369.85	12.16	-31.06
CC1=CC=CC(CCC(C)[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084782	0	51	0.0	-39.05	383.99	12.70	-26.35
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084783	0	51	0.0	-44.09	406.80	13.08	-31.01
CC1=CC=C(CCC(C)[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018084784	0	51	0.0	-40.71	389.16	12.73	-27.98
CC(C1=CC=CC=C1)N1CCC([NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C1	REAL300018084785	0	54	0.0	-40.37	405.43	10.48	-29.89
CN1C=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C(C2=CC=C([N+](=O)[O-])C=C2)=N1	REAL300018084786	0	51	0.0	-55.04	412.84	11.74	-43.30
CC(C[NH2+]C1CC[NH+](CC2CC2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084787	0	52	1.0	-87.82	371.91	11.36	-76.46
CC(C[NH2+]C1CCN(CC2CC2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084787	1	51	0.0	-38.03	373.47	8.86	-29.17
CC1=CC=C(OCC2=NC(C[NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)=CS2)C=C1	REAL300018084788	0	52	0.0	-43.90	428.62	10.92	-32.98
CC(C)=CCOC1=CC=C(CCC(C)[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018084789	0	62	0.0	-39.27	466.00	14.28	-24.99
CC(C)(C)C1=NC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CS1	REAL300018084790	0	47	0.0	-39.94	377.49	9.48	-30.46
CC(C[NH2+]CC1=CSC(C2=CSC=C2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084791	0	42	0.0	-37.45	361.50	9.64	-27.81
CC(C[NH2+]CC1=CC=C(C2=CC=CC(F)=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084792	0	46	0.0	-44.11	385.04	12.78	-31.33
CC(C[NH2+]C1CCN(C2=CC=C(F)C=C2F)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084793	0	51	0.0	-43.94	389.92	10.62	-33.32
CC(C[NH2+]CC1=CC2=NC=CN=C2C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084794	0	43	0.0	-50.21	346.83	8.35	-41.86
CC(C[NH2+]CC1=CC=CC=C1OC1CCCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084795	0	53	0.0	-41.92	404.50	12.19	-29.73
CC(C[NH2+]CC1=CN2C=C(Cl)C=CC2=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084796	0	42	0.0	-43.12	354.48	10.95	-32.17
CC(C)(C)C1=NC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018084797	0	47	0.0	-40.82	372.46	9.70	-31.12
CC(C)C[NH+]1CCC([NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)CC1	REAL300018084798	0	54	1.0	-88.87	378.87	11.26	-77.61
CC1=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C(C)S1	REAL300018084799	0	42	0.0	-38.01	334.74	10.44	-27.57
CC1=CC=C(C2=CC=C(C[NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)S2)C=C1	REAL300018084800	0	49	0.0	-39.35	394.87	13.36	-25.99
CC(C[NH2+]CC1=CC([N+](=O)[O-])=CC=C1OC(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018084801	0	45	0.0	-46.01	371.71	10.21	-35.80
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084802	0	43	0.0	-47.91	373.03	10.37	-37.54
C#CCOC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018084803	0	45	0.0	-43.63	361.76	10.70	-32.93
CC(C[NH2+]CC1=CC=C(OC2=CC(F)=CC(F)=C2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084804	0	50	0.0	-46.51	414.02	12.99	-33.52
CCOC1=C(OC)C=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1OC	REAL300018084805	0	54	0.0	-47.85	419.38	9.97	-37.88
CC(C[NH2+]C1CCN(CC2=CC=NC=C2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084806	0	53	0.0	-44.75	396.34	8.73	-36.02
CC(C)(C)[NH+]1CCC([NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)CC1	REAL300018084807	0	54	1.0	-85.86	375.51	10.57	-75.29
COCCCOC1=CC=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084808	0	53	0.0	-47.67	417.31	10.03	-37.64
COC1=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CC=C1SC	REAL300018084809	0	47	0.0	-45.12	374.54	10.25	-34.87
CCC(C)OC1=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CC=C1OC	REAL300018084810	0	56	0.0	-47.90	430.06	11.46	-36.44
C=C(C)COC1=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CC=C1OC	REAL300018084811	0	54	0.0	-44.96	418.54	11.38	-33.58
COC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1OCCC(C)C	REAL300018084812	0	59	0.0	-43.99	446.79	12.13	-31.86
CC(C[NH2+]C1CCN(CCN2CCOCC2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084813	0	60	0.0	-37.17	425.97	5.85	-31.32
CCOCC1=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CC=C1OC	REAL300018084814	0	53	0.0	-39.12	409.21	10.12	-29.00
CC(C[NH2+]CC1=CC(C2=CC=CC=C2)=NN1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084815	0	46	0.0	-46.78	365.02	9.84	-36.94
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084816	0	48	0.0	-43.62	383.82	10.86	-32.76
CC1=NN(C)C(OCC(F)(F)F)=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084817	0	49	0.0	-50.06	408.20	8.45	-41.61
CCCC(CC1=CC=CC=C1)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084818	0	51	0.0	-35.11	380.99	12.71	-22.40
CC(C[NH2+]CC1=CN(C2=CC=CC=C2)N=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084819	0	45	0.0	-42.79	358.53	9.74	-33.05
CC(C[NH2+]CC1=NC(C2=CC=CC=C2)=CS1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084820	0	45	0.0	-48.18	373.93	10.70	-37.48
CCN1N=C(C)C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1C	REAL300018084821	0	48	0.0	-47.62	374.49	9.57	-38.05
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084822	0	51	0.0	-43.05	406.48	13.06	-29.99
C=CCOC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1Cl	REAL300018084823	0	47	0.0	-49.92	391.07	11.29	-38.63
CC(C[NH2+]CC1=CN=C(C2=CC=CC=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084824	0	45	0.0	-46.32	375.81	10.95	-35.37
COCCC(CC1=CC=CC(F)=C1)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084825	0	52	0.0	-42.17	387.58	10.72	-31.45
CC(C)CCC1CCCC1[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084826	0	54	0.0	-36.49	382.44	12.52	-23.97
CCCCC1CCCC1[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084827	0	51	0.0	-39.82	370.91	11.99	-27.83
COC1=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C2OC(C)CC2=C1	REAL300018084828	0	51	0.0	-42.27	392.04	9.79	-32.48
CN1N=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C2=CC=CC=C21	REAL300018084829	0	45	0.0	-44.85	355.57	9.83	-35.02
CC(C[NH2+]CC1=C2C=CC=CC2=NN1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084830	0	42	0.0	-47.77	332.51	8.53	-39.24
CC(C[NH2+]CC1=NNC2=CC=CC=C21)(C(=O)[O-])C1=CC=CC=C1	REAL300018084830	1	42	0.0	-43.84	337.87	8.56	-35.28
CN(C)C1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1F	REAL300018084831	0	47	0.0	-49.79	371.85	9.48	-40.31
CC(C[NH2+]CC1=NC=CN1CC(F)(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018084832	0	42	0.0	-41.92	347.98	9.42	-32.50
CC1CCCCC1[NH+]1CCC([NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)CC1	REAL300018084833	0	61	1.0	-92.96	415.04	12.67	-80.29
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084834	0	54	0.0	-38.45	403.58	13.39	-25.06
CC(C[NH2+]CC1=CSC(C2=CC=C3OCOC3=C2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084835	0	48	0.0	-45.42	401.68	9.39	-36.03
CC(C[NH2+]CC1=CC=C2OC(C)(C)CC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084836	0	50	0.0	-43.20	383.04	11.16	-32.04
CC(C[NH2+]CC1=COC(C2=CC=CC=C2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084837	0	45	0.0	-40.00	362.28	8.35	-31.65
CC(C[NH2+]CC1=CSC(C2=CC=CS2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084838	0	42	0.0	-37.69	362.10	9.73	-27.96
CC(CC1=CSC=C1)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084839	0	42	0.0	-38.05	335.79	10.19	-27.86
CC(C[NH2+]CC1CCCCCCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084840	0	51	0.0	-37.40	347.29	11.09	-26.31
CC1=CC=CC(C2=NNC=C2C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084841	0	49	0.0	-46.24	388.37	10.46	-35.78
COC1=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CC(C(F)(F)F)=C1	REAL300018084842	0	46	0.0	-48.43	379.01	10.22	-38.21
CC(C[NH2+]CC1=CC=C(Br)C=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018084843	0	39	0.0	-46.99	344.79	10.99	-36.00
CC(CSC(C)(C)C)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084844	0	48	0.0	-39.16	362.34	10.74	-28.42
CN(C)C1=NC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)N1C	REAL300018084845	0	47	0.0	-45.71	364.23	8.97	-36.74
CC(C[NH2+]CC1=NC(C2=CC=CC=C2)=CN1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084846	0	46	0.0	-46.60	369.71	10.24	-36.36
CC(C)COC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018084847	0	52	0.0	-41.21	397.58	11.64	-29.57
COCCOC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018084848	0	50	0.0	-43.25	389.60	9.42	-33.83
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084849	0	48	0.0	-36.31	394.53	12.79	-23.52
CC(C[NH2+]CC1CCCC(C)(C)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084850	0	51	0.0	-37.62	359.61	11.14	-26.48
CC(C[NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084851	0	43	0.0	-45.93	360.91	10.03	-35.90
CC(C[NH2+]CC1=CSC(C2=CC=CC([N+](=O)[O-])=C2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084852	0	47	0.0	-48.64	403.83	11.39	-37.25
CC1=CC(N(C)C)=CC=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084853	0	50	0.0	-38.51	371.18	10.91	-27.60
CC(C[NH2+]CC1=CC=C2CCCC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084854	0	46	0.0	-39.48	351.16	11.82	-27.66
CC1=CC=CC=C1CC(C)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084855	0	48	0.0	-34.82	355.64	11.70	-23.12
CC1=CC=CC(CC(C)[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084856	0	48	0.0	-34.34	361.83	11.92	-22.42
COC1=CC2=C(C=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1)OCO2	REAL300018084857	0	46	0.0	-46.10	364.95	7.94	-38.16
COC1=CC(Cl)=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1OC	REAL300018084858	0	47	0.0	-42.77	381.36	9.61	-33.16
COC1=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)SC=C1	REAL300018084859	0	40	0.0	-36.84	325.74	8.32	-28.52
CC(C)COC1=CC=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084860	0	52	0.0	-41.81	398.58	11.62	-30.19
CC(C[NH2+]CC1=CC=C(OCCN2CCOCC2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084861	0	59	0.0	-42.79	444.63	8.78	-34.01
CC(C[NH2+]CC1=CC=C(F)C2=CC=CC=C12)(C(=O)[O-])C1=CC=CC=C1	REAL300018084862	0	45	0.0	-45.08	353.00	12.15	-32.93
C=CCOC1=C(Cl)C=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1OC	REAL300018084863	0	51	0.0	-52.05	424.25	11.30	-40.75
COC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1CN1C=CC=N1	REAL300018084864	0	53	0.0	-47.01	417.72	10.90	-36.11
CC(C)COC1=CC=CC=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084865	0	52	0.0	-37.33	392.87	11.56	-25.77
CC(C[NH2+]CC1=C2OC(C)(C)CC2=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084866	0	50	0.0	-43.50	388.09	11.15	-32.35
CC(C[NH2+]CC1=C(Cl)C=NC=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018084867	0	38	0.0	-39.68	334.25	8.98	-30.70
CC(C[NH2+]CC1=NC2=C(CCCC2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084868	0	45	0.0	-45.13	359.31	9.68	-35.45
CC(C[NH2+]CC1=CC=NC=C1Br)(C(=O)[O-])C1=CC=CC=C1	REAL300018084869	0	38	0.0	-37.51	316.43	8.71	-28.80
CC(C[NH2+]CC1=CC=NC=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018084870	0	38	0.0	-38.11	312.82	8.62	-29.49
CC(C)(C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1)N1CCOCC1	REAL300018084871	0	51	0.0	-42.78	363.59	6.82	-35.96
CC(C[NH2+]CC1=CC(F)=CC(Br)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084872	0	39	0.0	-47.71	338.49	10.61	-37.10
CC(CC1=CC=C(F)C=C1Cl)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084873	0	45	0.0	-34.58	360.37	11.72	-22.86
CN1C=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C(C2=CC=CC=C2)=N1	REAL300018084874	0	49	0.0	-51.77	390.08	11.09	-40.68
CC(C[NH2+]CC1=CC=CC(N2C=CC=N2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084875	0	46	0.0	-47.75	363.98	11.10	-36.65
CC(C[NH2+]CC1=CC=C(C(F)(F)F)C=C1[N+](=O)[O-])(C(=O)[O-])C1=CC=CC=C1	REAL300018084876	0	44	0.0	-54.30	363.44	11.50	-42.80
CC(C[NH2+]CC1=CC2=CC=NC=C2C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084877	0	44	0.0	-45.80	346.62	10.39	-35.41
CC1=C(Br)SC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084878	0	39	0.0	-39.38	337.12	10.35	-29.03
CC(C[NH2+]CC1=CC=CC2=NNC=C21)(C(=O)[O-])C1=CC=CC=C1	REAL300018084879	0	42	0.0	-45.97	331.74	8.61	-37.36
CC(C[NH2+]CC1=CC=CC2=CNN=C21)(C(=O)[O-])C1=CC=CC=C1	REAL300018084880	0	42	0.0	-44.17	331.89	8.60	-35.57
CC(C[NH2+]CC1=CC2=CC(Br)=CC=C2O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084881	0	42	0.0	-46.19	359.96	11.07	-35.12
CC(C[NH2+]C1CCN(S(C)(=O)=O)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084882	0	47	0.0	-49.45	363.03	5.74	-43.71
COC1=CC(F)=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084883	0	43	0.0	-43.40	341.54	9.28	-34.12
CC(C)(C)C1=NC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=N1	REAL300018084884	0	49	0.0	-49.49	382.42	9.89	-39.60
COC1=CC=CC=C1N1CCC([NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)CC1	REAL300018084885	0	55	0.0	-44.27	406.69	9.84	-34.43
CC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C(Cl)=C1	REAL300018084886	0	42	0.0	-34.42	338.84	11.06	-23.36
COC1=CC=C(OC(F)F)C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084887	0	47	0.0	-45.20	378.14	8.84	-36.36
CC(C[NH2+]CC1=C(Cl)C=CC=C1OC(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018084888	0	43	0.0	-38.06	357.58	9.95	-28.11
CC(C[NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084889	0	41	0.0	-52.12	346.29	10.95	-41.17
CC(C[NH2+]CCC1=CC=CC(Cl)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084890	0	42	0.0	-43.29	349.03	11.22	-32.07
CC(C[NH2+]C1CCCC1C1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084891	0	49	0.0	-37.50	355.48	12.63	-24.87
CC1=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CC=C1OC1=CC=CN=C1	REAL300018084892	0	52	0.0	-49.31	413.94	11.63	-37.68
CC(CC1=CC=C(F)C=C1Br)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084893	0	45	0.0	-37.30	369.83	11.80	-25.50
CC1=CC=C(C2=NC=C(C[NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)S2)C=C1	REAL300018084894	0	48	0.0	-42.34	392.04	11.61	-30.73
CC(C[NH2+]CC1=CC(Cl)=CC2=CC=CN=C21)(C(=O)[O-])C1=CC=CC=C1	REAL300018084895	0	44	0.0	-40.48	362.14	10.95	-29.53
CC(C[NH2+]CC1=C(Cl)C=CC2=CC=CN=C21)(C(=O)[O-])C1=CC=CC=C1	REAL300018084896	0	44	0.0	-34.60	359.37	10.83	-23.77
CC(C[NH2+]CC1=CC=C(F)C2=CC=CN=C12)(C(=O)[O-])C1=CC=CC=C1	REAL300018084897	0	44	0.0	-47.52	356.17	10.51	-37.01
CC(C[NH2+]CC1=CC(F)=CC2=CC=CN=C21)(C(=O)[O-])C1=CC=CC=C1	REAL300018084898	0	44	0.0	-41.23	351.83	10.51	-30.72
CC(C[NH2+]CC1=CC=C(Cl)C2=CC=CN=C12)(C(=O)[O-])C1=CC=CC=C1	REAL300018084899	0	44	0.0	-43.13	359.85	10.87	-32.26
CS(=O)C1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018084900	0	44	0.0	-49.33	356.83	8.52	-40.81
CC(C[NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018084901	0	41	0.0	-44.04	345.65	11.05	-32.99
CC(C)CCN1C=CC=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084902	0	52	0.0	-36.99	392.71	12.29	-24.70
CC(C[NH2+]CC1=CC=C(C2=C(F)C=CC=C2F)O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084903	0	46	0.0	-42.40	380.35	11.96	-30.44
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)O1	REAL300018084904	0	49	0.0	-40.98	392.81	12.55	-28.43
CCC1=CC=C(C2=CC=C(C[NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)O2)C=C1	REAL300018084905	0	52	0.0	-44.31	413.92	13.26	-31.05
COC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C(OC(F)F)=C1	REAL300018084906	0	47	0.0	-45.53	372.98	8.83	-36.70
CC(C)C1CC([NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)CCO1	REAL300018084907	0	49	0.0	-40.88	355.34	9.00	-31.88
CCN1C=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C(C2=CC=CC=C2)=N1	REAL300018084908	0	52	0.0	-51.69	411.62	11.96	-39.73
CC(C[NH2+]CC1=CC=C2CCCCC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084909	0	49	0.0	-42.94	373.48	12.42	-30.52
CC(C[NH2+]C1CCC(C2CCCCC2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084910	0	58	0.0	-37.66	400.76	13.14	-24.52
CC(C)CC(C)CC(C)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084911	0	53	0.0	-35.90	377.58	11.50	-24.40
CC1=CC=C(C(C)C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018084912	0	48	0.0	-42.00	368.21	11.91	-30.09
COC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1C(C)(C)C	REAL300018084913	0	55	0.0	-40.90	406.29	11.89	-29.01
COCC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)O1	REAL300018084914	0	43	0.0	-40.23	341.94	7.93	-32.30
CC(C)(C)OC1=CC=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084915	0	52	0.0	-42.06	386.02	11.03	-31.03
CC(C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1)C1CCCCC1	REAL300018084916	0	51	0.0	-40.64	366.64	11.37	-29.27
CC(C[NH2+]CC1=CC=C(S(N)(=O)=O)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084917	0	44	0.0	-52.02	358.80	4.88	-47.14
CC(C[NH2+]C1CCC2=CC=CC(Cl)=C2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084918	0	46	0.0	-37.05	357.30	11.86	-25.19
CCOC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C(C)=C1	REAL300018084919	0	49	0.0	-41.02	371.57	10.75	-30.27
COC1=CC(C)=CC=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084920	0	46	0.0	-42.57	360.35	9.95	-32.62
CC(C[NH2+]CC1CCC2=CC=CC=C2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084921	0	49	0.0	-41.84	364.15	12.36	-29.48
CC(C[NH2+]CC1=CC(Cl)=CC(Cl)=C1N)(C(=O)[O-])C1=CC=CC=C1	REAL300018084922	0	41	0.0	-45.47	352.45	9.02	-36.45
CC(C[NH2+]C1CCC(C2=CC=C(F)C=C2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084923	0	49	0.0	-40.50	370.30	12.36	-28.14
COCC1=CSC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084924	0	43	0.0	-38.79	351.14	8.74	-30.05
CCCC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018084925	0	45	0.0	-36.88	360.71	11.36	-25.52
CC(C)N1C=CN=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084926	0	45	0.0	-41.38	351.64	9.74	-31.64
CC1=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=CC=C1[N+](=O)[O-]	REAL300018084927	0	44	0.0	-53.07	344.11	10.97	-42.10
CC1=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CC=C1Br	REAL300018084928	0	42	0.0	-42.11	345.12	11.10	-31.01
COC1=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CC=C1Cl	REAL300018084929	0	43	0.0	-44.77	351.15	9.75	-35.02
COC1=CC=CC(C)=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084930	0	46	0.0	-37.95	349.92	9.83	-28.12
CC(C[NH2+]CC1=C2OC=CC2=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084931	0	42	0.0	-43.20	332.96	10.23	-32.97
CC(C[NH2+]CC1=NN(C2=CC=CC=C2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084932	0	46	0.0	-39.92	364.51	11.02	-28.90
CC(C[NH2+]CC1=CN=C(C(F)(F)F)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084933	0	38	0.0	-46.24	331.69	8.33	-37.91
CCC1=NN(C)C=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084934	0	45	0.0	-43.31	343.02	8.98	-34.33
CC(C[NH2+]CC1=NN2CCCCC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084935	0	46	0.0	-41.85	355.38	9.27	-32.58
COC1=NC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018084936	0	39	0.0	-46.40	328.30	5.54	-40.86
CC(C[NH2+]C1CC2=CC=C(Cl)C=C2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084937	0	43	0.0	-41.00	344.14	11.48	-29.52
CC(C[NH2+]CC1=CC2=C(C=N1)OCCO2)(C(=O)[O-])C1=CC=CC=C1	REAL300018084938	0	44	0.0	-40.34	345.05	7.27	-33.07
CC(C[NH2+]CC1=CN=C2C=CC(Cl)=CN12)(C(=O)[O-])C1=CC=CC=C1	REAL300018084939	0	42	0.0	-49.41	354.35	10.88	-38.53
CC1=CC=CN2C(C[NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)=CN=C12	REAL300018084940	0	45	0.0	-48.14	353.91	10.95	-37.19
CN1C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CN=C1Cl	REAL300018084941	0	39	0.0	-51.65	327.12	8.79	-42.86
CN1C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CN=C1Br	REAL300018084942	0	39	0.0	-51.66	331.41	8.82	-42.84
CC(C[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084943	0	45	0.0	-43.21	364.94	9.81	-33.40
CC(C[NH2+]CC1=CC(C(F)(F)F)=NN1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084944	0	39	0.0	-53.51	331.84	7.27	-46.24
CC(C[NH2+]CC1=CC2=C(F)C=CC=C2N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084945	0	43	0.0	-43.74	344.01	9.93	-33.81
CC(C[NH2+]CC1=CC2=CC=C(F)C=C2N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084946	0	43	0.0	-49.21	349.08	9.94	-39.27
CCOC1=CC=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=N1	REAL300018084947	0	45	0.0	-42.56	359.81	7.53	-35.03
CC1=C(Cl)C=CC=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084948	0	42	0.0	-42.14	335.07	10.90	-31.24
CC(C[NH2+]CC1=CC2=CC=NC=C2S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084949	0	41	0.0	-46.83	342.91	9.68	-37.15
CC1=CC=CC2=NC=C(C[NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)N21	REAL300018084950	0	45	0.0	-46.61	342.96	10.73	-35.88
CC(CCC1=NNC2=CC=CC=C21)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084951	0	51	0.0	-45.08	389.67	10.63	-34.45
C=CCCCCCC(C)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084952	0	51	0.0	-36.61	380.83	11.97	-24.64
CC1=CC(Cl)=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084953	0	42	0.0	-39.95	343.75	11.08	-28.87
COCC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018084954	0	46	0.0	-41.39	359.68	9.65	-31.74
COCC(CC(C)(C)C)[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084955	0	51	0.0	-39.19	369.96	9.42	-29.77
CC(C[NH2+]CC1=CC2=CC=CC(F)=C2N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084956	0	44	0.0	-53.38	353.03	10.34	-43.04
CC1=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CC2=CC=CN=C12	REAL300018084957	0	47	0.0	-48.80	372.03	11.13	-37.67
CC(C)C1CCCC([NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C1	REAL300018084958	0	51	0.0	-37.35	359.12	11.25	-26.10
CCCOC1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1C	REAL300018084959	0	52	0.0	-40.88	398.55	11.68	-29.20
COC1=C(C)C=NC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1C	REAL300018084960	0	48	0.0	-45.12	373.25	8.73	-36.39
COC1=CC2=CC=CC=C2C=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084961	0	49	0.0	-42.03	379.45	11.55	-30.48
CC(C[NH2+]C1CCCCC12CCCC2)(C(=O)[O-])C1=CC=CC=C1	REAL300018084962	0	52	0.0	-36.40	357.66	11.76	-24.64
CC(C[NH2+]CC1=CC=C(S(C)(=O)=O)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084963	0	42	0.0	-53.25	363.88	6.62	-46.63
CC(C[NH2+]CC1=C2N=CC(Br)=CN2N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084964	0	41	0.0	-43.54	349.52	9.45	-34.09
CC(C)(C)C1=CC=C(C2=CC=C(C[NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)O2)C=C1	REAL300018084965	0	58	0.0	-44.05	447.14	14.14	-29.91
CC(C[NH2+]CC1=CC=CC(F)=C1N)(C(=O)[O-])C1=CC=CC=C1	REAL300018084966	0	41	0.0	-42.26	321.63	8.04	-34.22
CC1CC([NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)CCN1CC1=CC=CC=C1	REAL300018084967	0	57	0.0	-39.92	415.55	11.10	-28.82
CC1CC([NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300018084967	1	58	1.0	-93.34	406.59	12.64	-80.70
CC1CC([NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300018084967	1	58	1.0	-82.82	415.46	13.40	-69.42
CCC(C)CN(C)C1=CC=C(F)C=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084968	0	59	0.0	-34.80	432.46	12.40	-22.40
CCCCCN(C)C1=CC=C(F)C=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084969	0	59	0.0	-40.83	453.21	13.04	-27.79
CC(C[NH2+]CC1=CC=C(C(F)F)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084970	0	42	0.0	-47.21	342.97	10.80	-36.41
CC(C[NH2+]CC1=CC2=CC(Cl)=CN=C2O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084971	0	41	0.0	-47.99	350.20	7.90	-40.09
CC(C[NH2+]CC1=CC=CC2=C1CCC2)(C(=O)[O-])C1=CC=CC=C1	REAL300018084972	0	46	0.0	-42.58	355.00	11.75	-30.83
CN1C=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C([N+](=O)[O-])=N1	REAL300018084973	0	41	0.0	-58.50	333.79	9.29	-49.21
CC(C[NH2+]CC1=NC(Cl)=CS1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084974	0	35	0.0	-45.55	307.38	7.47	-38.08
COC1=NSC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084975	0	39	0.0	-44.25	322.93	5.83	-38.42
CC(C[NH2+]CC1=CN=C2C=CC(Br)=CN12)(C(=O)[O-])C1=CC=CC=C1	REAL300018084976	0	42	0.0	-45.41	353.74	10.96	-34.45
CC(C[NH2+]CC1=NC=CC2=CC=CC=C21)(C(=O)[O-])C1=CC=CC=C1	REAL300018084977	0	44	0.0	-41.66	348.52	10.22	-31.44
COC1=CC=CC(Cl)=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084978	0	43	0.0	-33.52	347.84	9.67	-23.85
CC1=NC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)N1C1=CC=CC=C1	REAL300018084979	0	49	0.0	-44.13	389.81	12.20	-31.93
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018084980	0	57	0.0	-42.71	435.62	14.55	-28.16
CCCN1N=C(C)C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1C	REAL300018084981	0	51	0.0	-43.56	390.82	10.30	-33.26
CCN(CC)C1=CC=C(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1F	REAL300018084982	0	53	0.0	-45.32	406.09	11.08	-34.24
CCOC1CC([NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C12CCCC2	REAL300018084983	0	53	0.0	-37.83	388.89	11.22	-26.61
COC1=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C(SC)C=C1OC	REAL300018084984	0	51	0.0	-42.12	399.92	10.05	-32.07
CN(C)C1=CC=C(N2CCC([NH2+]CC(C)(C(=O)[O-])C3=CC=CC=C3)CC2)C=C1	REAL300018084985	0	59	0.0	-43.74	430.74	10.66	-33.08
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084986	0	50	0.0	-43.04	387.41	12.43	-30.61
CC(C[NH2+]C1CCCC12CCCC2)(C(=O)[O-])C1=CC=CC=C1	REAL300018084987	0	49	0.0	-33.93	343.99	11.40	-22.53
CCCC(C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1)C1=CC=CC=C1	REAL300018084988	0	51	0.0	-42.61	388.09	12.65	-29.96
CC1CC([NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)CC(C2=CC=CC=C2)C1	REAL300018084989	0	55	0.0	-38.19	397.22	13.57	-24.62
CC(C[NH2+]CC1=CN=C(C2CC2)O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084990	0	42	0.0	-46.42	339.50	7.24	-39.18
CC(C)OC1=CC=C(F)C=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084991	0	49	0.0	-42.49	385.11	10.90	-31.59
CC(C[NH2+]CC1=NC2=CC=C(F)C=C2S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084992	0	41	0.0	-43.92	343.70	9.43	-34.49
CC(C[NH2+]CC1=CC(F)=CC=C1OC(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018084993	0	43	0.0	-46.07	355.07	9.64	-36.43
COC1=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=CC2=CC=CC=C21	REAL300018084994	0	49	0.0	-43.02	380.09	11.52	-31.50
CCOC1=CN=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084995	0	45	0.0	-44.01	351.90	8.31	-35.70
CCOC1=CC(F)=CC(C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018084996	0	46	0.0	-42.82	363.39	10.20	-32.62
COC1=CC=C(C(C)C[NH2+]CC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018084997	0	49	0.0	-43.54	376.27	10.51	-33.03
CN1N=C(C2CC2)C=C1C[NH2+]CC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018084998	0	46	0.0	-45.99	357.94	9.56	-36.43
CC(C[NH2+]C1CC[N@@H+]2CCCC2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084999	0	49	1.0	-90.00	351.82	10.26	-79.74
CC(C[NH2+]C1CC[N@H+]2CCCC2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018084999	1	49	1.0	-88.61	347.49	10.20	-78.41
CC(C[NH2+]C1CCC2(CCCCC2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018085000	0	55	0.0	-38.47	378.25	11.80	-26.67
CC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1F	REAL300018087212	0	42	0.0	-99.11	373.66	10.33	-88.78
CC1(C)CCCCC1[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087213	0	48	0.0	-86.46	373.09	10.07	-76.39
CC(C)=CCCC(C)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087215	0	48	0.0	-88.94	395.89	10.73	-78.21
CC(C)(C)C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087216	0	41	0.0	-88.29	342.79	8.72	-79.57
CC1(C)CC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CC(C)(C)C1	REAL300018087217	0	54	0.0	-90.40	416.87	10.93	-79.47
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC4=CC=CC=C4S3)=C2)=N1	REAL300018087218	0	42	0.0	-96.40	384.32	11.17	-85.23
CC(C)OC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1	REAL300018087219	0	49	0.0	-96.77	416.22	10.47	-86.30
CC1=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=CC=C1F	REAL300018087220	0	42	0.0	-100.85	373.66	10.32	-90.53
CC1CCC(C)C([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C1	REAL300018087221	0	48	0.0	-88.59	377.30	10.11	-78.48
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=C4NC=CC4=CC=C3)=C2)=N1	REAL300018087222	0	43	0.0	-97.51	378.29	9.63	-87.88
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CSC([N+](=O)[O-])=C3)=C2)=N1	REAL300018087223	0	37	-1.0	-59.88	363.83	8.07	-51.81
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CSC([N+](=O)[O-])=C3)=C2)=N1	REAL300018087223	1	38	0.0	-112.43	366.98	9.43	-103.00
CC1CC(C)CC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C1	REAL300018087224	0	48	0.0	-89.27	380.46	9.99	-79.28
CC(C)CC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1	REAL300018087225	0	51	0.0	-93.37	428.08	12.31	-81.06
CC1=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=CC(C)=C1	REAL300018087226	0	45	0.0	-94.07	389.75	10.95	-83.12
COC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1[N+](=O)[O-]	REAL300018087227	0	45	0.0	-114.81	402.46	10.36	-104.45
COC1=CC=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1[N+](=O)[O-]	REAL300018087227	1	44	-1.0	-66.21	399.30	9.00	-57.21
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC(Cl)=CC(Cl)=C3)=C2)=N1	REAL300018087228	0	39	0.0	-100.90	380.39	10.64	-90.26
CC1=CC=CC(C)=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087229	0	45	0.0	-93.44	380.10	10.70	-82.74
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=CC(OC(F)F)=C3)=C2)=N1	REAL300018087230	0	43	0.0	-100.00	386.19	9.21	-90.79
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NC=CS3)=C2)=N1	REAL300018087231	0	34	-1.0	-57.70	328.56	5.41	-52.29
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=NC=CS3)=C2)=N1	REAL300018087231	1	35	0.0	-92.40	331.72	6.77	-85.63
CC(C)C1CCC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CC1	REAL300018087232	0	51	0.0	-89.24	401.72	10.75	-78.49
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CN=CN=C3)=C2)=N1	REAL300018087233	0	37	0.0	-102.70	336.56	7.63	-95.07
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CN=CN=C3)=C2)=N1	REAL300018087233	1	36	-1.0	-57.97	333.41	6.28	-51.69
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=NC4=CC=CC=C34)=C2)=N1	REAL300018087234	0	44	0.0	-105.38	383.38	9.89	-95.49
CC1CCCC1[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087235	0	42	0.0	-87.73	349.17	9.09	-78.64
CC(CCOCC1=CC=CC=C1)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087236	0	52	0.0	-92.19	437.92	11.04	-81.15
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CC(C4=CC=C(Cl)C=C4)C3)=C2)=N1	REAL300018087237	0	46	0.0	-96.87	406.49	11.95	-84.92
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCOCC3)=C2)=N1	REAL300018087238	0	40	0.0	-91.65	336.95	6.63	-85.02
CC(C)CCCC(C)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087239	0	50	0.0	-88.05	404.55	10.80	-77.25
CCCCC(CC)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087240	0	47	0.0	-85.96	379.65	10.10	-75.86
CCC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)S1	REAL300018087241	0	42	0.0	-91.71	380.53	10.31	-81.40
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CCCOC3)=C2)=N1	REAL300018087242	0	41	0.0	-93.63	353.92	7.45	-86.18
CN1C2=CC=CC=C2N=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087243	0	45	0.0	-102.19	393.35	9.97	-92.22
CN1C2=CC=CC=C2N=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087243	1	44	-1.0	-64.19	390.19	8.62	-55.57
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C4OCCC4=C3)=C2)=N1	REAL300018087244	0	44	0.0	-99.27	382.82	9.47	-89.80
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C(N4CCCC4)N=C3)=C2)=N1	REAL300018087245	0	50	0.0	-99.32	420.85	9.53	-89.79
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CN=CS3)=C2)=N1	REAL300018087246	0	35	0.0	-96.35	331.68	6.88	-89.47
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CN=CS3)=C2)=N1	REAL300018087246	1	34	-1.0	-57.16	328.53	5.51	-51.65
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=C4C=CNC4=CC=C3)=C2)=N1	REAL300018087247	0	43	0.0	-93.25	378.11	9.64	-83.61
CN1C=NC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087248	0	39	0.0	-100.27	347.08	8.76	-91.51
CN1C=NC=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087248	1	38	-1.0	-60.88	343.92	7.40	-53.48
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C4C=CNC4=C3)=C2)=N1	REAL300018087249	0	43	0.0	-97.39	378.30	9.65	-87.74
CC1=NN(C)C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087250	0	42	0.0	-102.43	369.49	7.78	-94.65
CC1=NN(C)C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087250	1	41	-1.0	-60.02	366.34	6.42	-53.60
CC(CC1=CC=CS1)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087251	0	42	0.0	-86.65	372.36	10.07	-76.58
CC1=CC(F)=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087252	0	42	0.0	-99.76	368.17	10.33	-89.43
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087253	0	54	0.0	-90.34	426.22	12.57	-77.77
CN(C)C1=CC=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087254	0	47	0.0	-89.06	398.04	9.66	-79.40
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CSC=N3)=C2)=N1	REAL300018087255	0	34	-1.0	-57.50	328.39	5.26	-52.24
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CSC=N3)=C2)=N1	REAL300018087255	1	35	0.0	-90.90	331.55	6.63	-84.27
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCN(C4=CN=CC=N4)CC3)=C2)=N1	REAL300018087256	0	49	0.0	-97.73	406.84	7.47	-90.26
CC1=NNC(C)=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087257	0	42	0.0	-98.32	367.42	7.16	-91.16
CC(C)(C)N1C=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=N1	REAL300018087258	0	48	0.0	-96.68	409.69	9.44	-87.24
CC(C)(C)N1C=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=N1	REAL300018087258	1	47	-1.0	-58.92	406.54	8.09	-50.83
CN1N=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087259	0	39	0.0	-101.79	347.55	7.19	-94.60
CN1N=CC=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087259	1	38	-1.0	-59.53	344.40	5.83	-53.70
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CN=C(N4CCCC4)N=C3)=C2)=N1	REAL300018087260	0	49	0.0	-103.94	415.95	9.50	-94.44
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CC(C)C1=NN(C)C=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087261	0	48	0.0	-98.93	412.15	9.27	-89.66
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COC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1Cl	REAL300018087263	0	43	0.0	-100.48	392.47	9.47	-91.01
COC1=NC=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087264	0	42	0.0	-92.37	372.65	6.41	-85.96
COC1=NC=CC=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087264	1	41	-1.0	-58.79	369.80	5.02	-53.77
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=CC4=NC=CC=C34)=C2)=N1	REAL300018087265	0	44	0.0	-104.98	383.04	9.88	-95.10
CC1=NC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)S1	REAL300018087266	0	38	0.0	-96.10	353.64	7.59	-88.51
CC1=NC=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)S1	REAL300018087266	1	37	-1.0	-57.33	350.48	6.22	-51.11
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=CC4=C3OCCO4)=C2)=N1	REAL300018087267	0	45	0.0	-93.03	389.85	8.84	-84.19
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CC=CC4=C3OCCO4)=C2)=N1	REAL300018087267	1	44	-1.0	-57.24	386.84	7.47	-49.77
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=CC4=C3OCCCO4)=C2)=N1	REAL300018087268	0	48	0.0	-94.27	408.57	9.61	-84.66
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CC=CC4=C3OCCCO4)=C2)=N1	REAL300018087268	1	47	-1.0	-58.63	405.58	8.23	-50.40
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O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CC(C4=CC=CC=C4Cl)C3)=C2)=N1	REAL300018087270	0	46	0.0	-94.24	403.42	11.84	-82.40
CCCOC1=CC=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087271	0	49	0.0	-94.87	419.79	10.65	-84.22
CC(CN1C=NC=N1)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087272	0	41	0.0	-89.70	356.22	10.03	-79.67
C#CCCOC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1	REAL300018087273	0	48	0.0	-97.92	425.57	11.17	-86.75
CC1=C2C=C(C[NH2+]CC3=CC=CC(C4=NC(C(=O)[O-])=CS4)=C3)C=NC2=NN1	REAL300018087274	0	44	0.0	-111.16	390.00	8.15	-103.01
CC1=NC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=N1	REAL300018087275	0	40	0.0	-102.77	358.40	7.60	-95.17
CC1=NC=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=N1	REAL300018087275	1	39	-1.0	-58.31	355.25	6.25	-52.06
CCC1=NC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)S1	REAL300018087276	0	41	0.0	-96.01	375.12	8.34	-87.67
CCC1=NC=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)S1	REAL300018087276	1	40	-1.0	-57.04	371.96	6.97	-50.07
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=CC=C3N3C=NC=N3)=C2)=N1	REAL300018087277	0	45	0.0	-87.39	391.26	12.73	-74.66
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CN=C4C=CC=CN34)=C2)=N1	REAL300018087278	0	42	0.0	-104.18	373.78	10.07	-94.11
CN(C)C1=NC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)S1	REAL300018087279	0	43	0.0	-94.88	387.69	8.59	-86.29
CN(C)C1=NC=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)S1	REAL300018087279	1	42	-1.0	-58.45	385.11	7.26	-51.19
CC(C)OC1=CC=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087280	0	49	0.0	-98.02	416.21	10.47	-87.55
CC(C)C1=NC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=CS1	REAL300018087281	0	43	-1.0	-57.51	391.54	7.30	-50.21
CC(C)C1=NC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=CS1	REAL300018087281	1	44	0.0	-90.48	394.70	8.66	-81.82
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CSC(C4CC4)=N3)=C2)=N1	REAL300018087282	0	41	-1.0	-56.09	380.23	7.49	-48.60
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CSC(C4CC4)=N3)=C2)=N1	REAL300018087282	1	42	0.0	-90.92	383.39	8.85	-82.07
CCC1=NC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=CS1	REAL300018087283	0	40	-1.0	-55.71	371.83	6.73	-48.98
CCC1=NC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=CS1	REAL300018087283	1	41	0.0	-90.65	374.98	8.10	-82.55
CC(CCC1=CC=CC(F)=C1)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087284	0	48	0.0	-95.42	410.31	11.83	-83.59
CC1=CC=CC(CCC(C)[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087285	0	51	0.0	-92.00	425.30	12.43	-79.57
CC1=CC=C(CCC(C)[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1	REAL300018087286	0	51	0.0	-92.26	425.30	12.44	-79.82
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCC(F)(F)CC3)=C2)=N1	REAL300018087287	0	42	0.0	-97.64	356.94	9.15	-88.49
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CC[NH+](CC4CC4)CC3)=C2)=N1	REAL300018087288	0	52	1.0	-156.59	414.01	11.07	-145.52
O=C([O-])C1=CSC(C2=CC=CC(CNC3CC[NH+](CC4CC4)CC3)=C2)=N1	REAL300018087288	1	51	0.0	-81.73	412.63	9.88	-71.85
CC(C)(C)C1=NC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=CS1	REAL300018087289	0	46	-1.0	-55.53	410.48	7.80	-47.73
CC(C)(C)C1=NC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=CS1	REAL300018087289	1	47	0.0	-91.16	413.64	9.17	-81.99
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC4=NC=CN=C4C=C3)=C2)=N1	REAL300018087290	0	43	0.0	-104.36	382.97	8.04	-96.32
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CN4C=C(Cl)C=CC4=N3)=C2)=N1	REAL300018087291	0	42	0.0	-94.84	390.63	10.64	-84.20
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CN4C=C(Cl)C=CC4=N3)=C2)=N1	REAL300018087291	1	41	-1.0	-58.43	387.47	9.28	-49.15
CC(C)(C)C1=NC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)S1	REAL300018087292	0	47	0.0	-95.20	413.77	9.42	-85.78
CC(C)(C)C1=NC=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)S1	REAL300018087292	1	46	-1.0	-57.04	410.62	8.05	-48.99
CC(C)C[NH+]1CCC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CC1	REAL300018087293	0	54	1.0	-155.78	421.30	10.96	-144.82
CC(C)C[NH+]1CCC(NCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CC1	REAL300018087293	1	53	0.0	-80.97	419.96	9.77	-71.20
CC1=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C(C)S1	REAL300018087294	0	42	0.0	-94.03	376.04	10.15	-83.88
CC([NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1)C1CCCC1	REAL300018087295	0	45	0.0	-88.05	364.84	9.68	-78.37
C#CCOC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1	REAL300018087296	0	45	0.0	-99.85	404.08	10.40	-89.45
CC(C)(C)[NH+]1CCC(NCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CC1	REAL300018087297	0	53	0.0	-77.84	410.31	9.08	-68.76
CC(C)(C)[NH+]1CCC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CC1	REAL300018087297	1	54	1.0	-152.61	411.64	10.27	-142.34
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC(C4=CC=CC=C4)=NN3)=C2)=N1	REAL300018087298	0	46	0.0	-104.77	406.34	9.56	-95.21
C=CCCC(CC)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087299	0	45	0.0	-87.40	370.96	9.88	-77.52
CCN1C=CN=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087300	0	41	-1.0	-61.37	360.77	7.61	-53.76
CCN1C=CN=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087300	1	42	0.0	-95.48	363.81	8.97	-86.51
CCOCC(C)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087301	0	42	0.0	-87.18	357.75	7.34	-79.84
CCCC(CC1=CC=CC=C1)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087302	0	51	0.0	-87.69	421.36	12.35	-75.34
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CN(C4=CC=CC=C4)N=N3)=C2)=N1	REAL300018087303	0	44	-1.0	-65.19	396.68	8.09	-57.10
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CN(C4=CC=CC=C4)N=N3)=C2)=N1	REAL300018087303	1	45	0.0	-102.01	399.84	9.45	-92.56
CCN1N=C(C)C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1C	REAL300018087304	0	48	0.0	-98.07	409.62	9.23	-88.84
C=CCC(C)C(C)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087305	0	45	0.0	-89.33	369.42	9.60	-79.73
CC(C)CCC1CCCC1[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087306	0	54	0.0	-89.44	424.63	12.23	-77.21
CCCCC1CCCC1[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087307	0	51	0.0	-89.29	412.38	11.35	-77.94
CN1N=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C2=CC=CC=C21	REAL300018087308	0	45	0.0	-96.59	396.89	9.54	-87.05
CN1N=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C2=CC=CC=C21	REAL300018087308	1	44	-1.0	-59.31	393.73	8.19	-51.12
CN1C=CC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087309	0	38	-1.0	-58.81	346.65	5.97	-52.84
CN1C=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087309	1	39	0.0	-91.56	349.81	7.34	-84.22
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=C4C=CC=CC4=NN3)=C2)=N1	REAL300018087310	0	42	0.0	-109.05	373.82	8.24	-100.81
CN(C)C1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1F	REAL300018087311	0	47	0.0	-100.98	408.00	9.17	-91.81
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NC=CN3CC(F)(F)F)=C2)=N1	REAL300018087312	0	41	-1.0	-62.52	381.33	7.76	-54.76
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=NC=CN3CC(F)(F)F)=C2)=N1	REAL300018087312	1	42	0.0	-99.58	384.46	9.11	-90.47
CC1(C)CC2=CC(C[NH2+]CC3=CC=CC(C4=NC(C(=O)[O-])=CS4)=C3)=CC=C2O1	REAL300018087313	0	50	0.0	-98.92	424.34	10.87	-88.05
CC1=NSC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087314	0	38	0.0	-100.33	353.49	8.04	-92.29
CC1=NSC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087314	1	37	-1.0	-58.79	350.33	6.68	-52.11
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=COC(C4=CC=CC=C4)=N3)=C2)=N1	REAL300018087315	0	44	-1.0	-58.98	400.44	6.69	-52.29
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=COC(C4=CC=CC=C4)=N3)=C2)=N1	REAL300018087315	1	45	0.0	-95.79	403.59	8.06	-87.73
CC(CC1=CSC=C1)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087316	0	42	0.0	-88.24	371.93	9.93	-78.31
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3CCCCCCC3)=C2)=N1	REAL300018087317	0	51	0.0	-92.91	389.61	10.82	-82.09
CC1=CSC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087318	0	37	-1.0	-57.88	350.36	6.00	-51.88
CC1=CSC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087318	1	38	0.0	-93.27	353.52	7.36	-85.91
CC1=NC=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087319	0	41	0.0	-98.76	356.84	8.43	-90.33
CC(CSC(C)(C)C)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087320	0	48	0.0	-84.57	402.80	10.40	-74.17
CN(C)C1=NC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)N1C	REAL300018087321	0	47	0.0	-101.02	405.58	8.70	-92.32
CN(C)C1=NC=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)N1C	REAL300018087321	1	46	-1.0	-60.30	402.42	7.34	-52.96
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NC(C4=CC=CC=C4)=CN3)=C2)=N1	REAL300018087322	0	45	-1.0	-61.72	402.70	8.59	-53.13
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=NC(C4=CC=CC=C4)=CN3)=C2)=N1	REAL300018087322	1	46	0.0	-99.58	405.85	9.93	-89.65
CC(C)OCC(C)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087323	0	45	0.0	-87.12	378.02	8.10	-79.02
CC(C)COC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1	REAL300018087324	0	52	0.0	-96.74	439.89	11.35	-85.39
COCCOC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1	REAL300018087325	0	50	0.0	-99.15	431.92	9.12	-90.03
COCC(CC(C)C)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087326	0	48	0.0	-85.97	392.62	8.46	-77.51
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCCOC3)=C2)=N1	REAL300018087327	0	40	0.0	-90.00	336.89	6.66	-83.34
CC1(C)CCCC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C1	REAL300018087328	0	51	0.0	-92.62	401.92	10.86	-81.76
CC1=CC(N(C)C)=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087329	0	50	0.0	-93.22	413.86	10.56	-82.66
CC1(C)CCCC1[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087330	0	45	0.0	-86.87	363.61	9.96	-76.91
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C4CCCC4=C3)=C2)=N1	REAL300018087331	0	46	0.0	-94.43	392.45	11.54	-82.89
CC1=CC=CC=C1CC(C)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087332	0	48	0.0	-88.53	397.75	11.42	-77.11
CC1=CC=CC(CC(C)[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087333	0	48	0.0	-88.07	403.18	11.65	-76.42
COC1=CC2=C(C=C1C[NH2+]CC1=CC=CC(C3=NC(C(=O)[O-])=CS3)=C1)OCO2	REAL300018087334	0	46	0.0	-95.83	401.09	7.65	-88.18
COC1=CC2=C(C=C1CNCC1=CC=CC(C3=NC(C(=O)[O-])=CS3)=C1)OCO2	REAL300018087334	1	45	-1.0	-58.81	398.26	6.25	-52.56
COC1=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)SC=C1	REAL300018087335	0	40	0.0	-86.50	367.05	8.03	-78.47
COC1=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)SC=C1	REAL300018087335	1	39	-1.0	-55.54	363.89	6.66	-48.88
CC(C)COC1=CC=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087336	0	52	0.0	-94.59	439.90	11.35	-83.24
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C(F)C4=CC=CC=C34)=C2)=N1	REAL300018087337	0	45	0.0	-104.40	393.47	11.79	-92.61
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CCC3CCOCC3)=C2)=N1	REAL300018087338	0	46	0.0	-95.22	380.36	8.18	-87.04
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3CCSCC3)=C2)=N1	REAL300018087339	0	43	0.0	-97.33	367.52	9.69	-87.64
CC(C)COC1=CC=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087340	0	52	0.0	-88.58	438.54	11.41	-77.17
CC(C)COC1=CC=CC=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087340	1	51	-1.0	-55.94	435.67	10.03	-45.91
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3CCCCCC3)=C2)=N1	REAL300018087341	0	48	0.0	-92.08	379.33	10.40	-81.68
CC1(C)CC2=CC=CC(C[NH2+]CC3=CC=CC(C4=NC(C(=O)[O-])=CS4)=C3)=C2O1	REAL300018087342	0	50	0.0	-88.45	424.14	10.84	-77.61
CC1(C)CC2=CC=CC(CNCC3=CC=CC(C4=NC(C(=O)[O-])=CS4)=C3)=C2O1	REAL300018087342	1	49	-1.0	-55.68	421.08	9.47	-46.21
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=C(Cl)C=NC=C3Cl)=C2)=N1	REAL300018087343	0	37	-1.0	-55.12	367.24	7.31	-47.81
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=C(Cl)C=NC=C3Cl)=C2)=N1	REAL300018087343	1	38	0.0	-89.37	370.39	8.67	-80.70
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NC4=C(CCCC4)S3)=C2)=N1	REAL300018087344	0	44	-1.0	-58.15	392.30	8.01	-50.14
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=NC4=C(CCCC4)S3)=C2)=N1	REAL300018087344	1	45	0.0	-92.73	395.46	9.37	-83.36
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=NC=C3Cl)=C2)=N1	REAL300018087345	0	38	0.0	-95.95	354.19	8.33	-87.62
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CC=NC=C3Cl)=C2)=N1	REAL300018087345	1	37	-1.0	-56.17	351.15	6.96	-49.21
CC(C)(C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1)N1CCOCC1	REAL300018087346	0	51	0.0	-92.56	400.14	6.65	-85.91
CCC([NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1)C1CCCC1	REAL300018087347	0	48	0.0	-86.58	379.15	10.23	-76.35
CC1=CC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=NN1C	REAL300018087348	0	41	-1.0	-58.83	366.14	6.43	-52.40
CC1=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=NN1C	REAL300018087348	1	42	0.0	-91.27	369.29	7.80	-83.47
CCC1=NC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=N1	REAL300018087349	0	43	0.0	-102.70	379.89	8.21	-94.49
CCC1=NC=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=N1	REAL300018087349	1	42	-1.0	-58.10	376.74	6.85	-51.25
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=CC(N4C=CC=N4)=C3)=C2)=N1	REAL300018087350	0	46	0.0	-97.08	405.35	10.82	-86.26
CC1=CC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=NO1	REAL300018087351	0	37	-1.0	-57.16	340.70	6.41	-50.75
CCN1C=NC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087352	0	42	0.0	-97.99	363.71	9.77	-88.22
CCN1C=NC=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087352	1	41	-1.0	-60.43	360.61	8.40	-52.03
CC1=NC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)N1C	REAL300018087353	0	42	0.0	-99.66	367.88	8.62	-91.04
CC1=NC=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)N1C	REAL300018087353	1	41	-1.0	-59.38	365.34	7.25	-52.13
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC4=CC=NC=C4C=C3)=C2)=N1	REAL300018087354	0	44	0.0	-103.44	387.94	10.11	-93.33
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=CC4=NNC=C43)=C2)=N1	REAL300018087355	0	42	0.0	-107.30	373.06	8.32	-98.98
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=CC4=CNN=C43)=C2)=N1	REAL300018087356	0	42	0.0	-89.94	373.21	8.31	-81.63
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CN=C4CCCN34)=C2)=N1	REAL300018087357	0	43	0.0	-99.88	372.94	9.21	-90.67
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CN=C4CCCN34)=C2)=N1	REAL300018087357	1	42	-1.0	-61.94	369.78	7.85	-54.09
CS(=O)(=O)N1CCC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CC1	REAL300018087358	0	47	0.0	-105.09	400.67	5.47	-99.62
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C(F)C=N3)=C2)=N1	REAL300018087359	0	38	0.0	-96.67	348.32	7.88	-88.79
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CC=C(F)C=N3)=C2)=N1	REAL300018087359	1	37	-1.0	-56.28	345.16	6.51	-49.77
CC1=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)SC=N1	REAL300018087360	0	38	0.0	-96.72	350.85	7.38	-89.34
COC1=CC(F)=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087361	0	43	0.0	-99.63	382.85	8.99	-90.64
CC(CC1=CN=CC=N1)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087362	0	43	0.0	-85.90	369.47	8.01	-77.89
CC(C)(C)C1=NC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=N1	REAL300018087363	0	49	0.0	-102.12	418.56	9.58	-92.54
CC(C)(C)C1=NC=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=N1	REAL300018087363	1	48	-1.0	-57.95	415.41	8.22	-49.73
CC1=NOC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087364	0	37	-1.0	-58.29	340.70	6.44	-51.85
CC1=NOC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087364	1	38	0.0	-101.37	343.86	7.80	-93.57
CC1=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=CO1	REAL300018087365	0	39	0.0	-93.68	346.85	8.42	-85.26
CC1=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=CO1	REAL300018087365	1	38	-1.0	-56.16	345.62	7.03	-49.13
CC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C(Cl)=C1	REAL300018087366	0	42	0.0	-88.91	381.04	10.73	-78.18
CC1=CC=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C(Cl)=C1	REAL300018087366	1	41	-1.0	-56.16	379.59	9.35	-46.81
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CCC3=CC=CC(Cl)=C3)=C2)=N1	REAL300018087367	0	42	0.0	-96.48	385.17	10.92	-85.56
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NOC=C3)=C2)=N1	REAL300018087368	0	34	-1.0	-57.41	318.76	5.59	-51.82
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCCC3C3=CC=CC=C3)=C2)=N1	REAL300018087369	0	49	0.0	-86.57	397.41	12.32	-74.25
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C(F)C4=CC=CN=C34)=C2)=N1	REAL300018087370	0	44	0.0	-93.59	392.31	10.20	-83.39
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC(F)=CC4=CC=CN=C43)=C2)=N1	REAL300018087371	0	44	0.0	-91.90	393.11	10.23	-81.67
CS(=O)C1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1	REAL300018087372	0	44	0.0	-108.71	399.15	8.22	-100.49
CC(C)CCN1C=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087373	0	52	0.0	-95.43	433.93	12.02	-83.41
CCC1CC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CCO1	REAL300018087374	0	46	0.0	-92.39	378.92	8.22	-84.17
CC(C)C1CC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CCO1	REAL300018087375	0	49	0.0	-92.54	395.92	8.75	-83.79
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C4CCCCC4=C3)=C2)=N1	REAL300018087376	0	49	0.0	-93.92	409.63	12.12	-81.80
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCC(C4CCCCC4)CC3)=C2)=N1	REAL300018087377	0	58	0.0	-89.30	436.90	12.83	-76.47
CC(C)CC(C)CC(C)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087378	0	53	0.0	-88.46	418.45	11.19	-77.27
CCC1CCC1[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087379	0	42	0.0	-87.97	356.02	9.27	-78.70
CC1=CC=C(C(C)C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1	REAL300018087380	0	48	0.0	-93.23	404.35	11.62	-81.61
COCC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)O1	REAL300018087381	0	43	0.0	-95.72	383.26	7.65	-88.07
COCC1=CC=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)O1	REAL300018087381	1	42	-1.0	-57.67	380.10	6.28	-51.39
CC(C)(C)OC1=CC=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087382	0	52	0.0	-94.73	427.34	10.76	-83.97
CC(C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1)C1CCCCC1	REAL300018087383	0	51	0.0	-91.51	402.79	11.08	-80.43
CCC(CC)(CC)C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087384	0	50	0.0	-89.25	385.46	10.12	-79.13
CC1=CN=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)O1	REAL300018087385	0	37	-1.0	-59.50	341.19	3.82	-55.68
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCC4=CC=CC(Cl)=C4C3)=C2)=N1	REAL300018087386	0	46	0.0	-92.24	398.33	11.60	-80.64
CC1=CNC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087387	0	38	-1.0	-59.54	345.13	5.61	-53.93
CC1=CNC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087387	1	39	0.0	-96.24	348.28	6.95	-89.29
CCOC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C(C)=C1	REAL300018087388	0	49	0.0	-96.55	413.11	10.48	-86.07
COC1=CC(C)=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087389	0	46	0.0	-88.45	396.49	9.65	-78.80
COC1=CC(C)=CC=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087389	1	45	-1.0	-56.43	393.62	8.27	-48.16
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3CCC4=CC=CC=C4C3)=C2)=N1	REAL300018087390	0	49	0.0	-97.73	406.46	12.08	-85.65
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCC(C4=CC=C(F)C=C4)C3)=C2)=N1	REAL300018087391	0	49	0.0	-97.57	413.81	12.04	-85.53
CC1=NC(C)=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)O1	REAL300018087392	0	41	0.0	-98.49	364.99	5.77	-92.72
CC1=NC(C)=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)O1	REAL300018087392	1	40	-1.0	-59.29	361.83	4.41	-54.88
COCC1=CSC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087393	0	43	0.0	-93.95	392.46	8.46	-85.49
CCCC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)S1	REAL300018087394	0	45	0.0	-92.16	402.02	11.09	-81.07
CC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)N=C1	REAL300018087395	0	41	0.0	-91.29	363.35	8.46	-82.83
CC1=CC=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)N=C1	REAL300018087395	1	40	-1.0	-56.10	360.19	7.09	-49.01
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=NS3)=C2)=N1	REAL300018087396	0	35	0.0	-99.16	331.73	7.45	-91.71
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CC=NS3)=C2)=N1	REAL300018087396	1	34	-1.0	-58.42	328.58	6.09	-52.33
CC(C)N1C=CN=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087397	0	44	-1.0	-57.88	384.63	8.08	-49.80
CC(C)N1C=CN=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087397	1	45	0.0	-95.35	387.79	9.44	-85.91
CC1=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=CC=C1[N+](=O)[O-]	REAL300018087398	0	44	0.0	-110.48	387.24	10.88	-99.60
COC1=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=CC=C1Cl	REAL300018087399	0	43	0.0	-103.20	392.47	9.47	-93.73
CC1=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=CS1	REAL300018087400	0	39	0.0	-93.90	358.80	9.37	-84.53
COC1=CC=CC(C)=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087401	0	46	0.0	-88.38	392.10	9.50	-78.88
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=C4OC=CC4=CC=C3)=C2)=N1	REAL300018087402	0	42	0.0	-93.89	374.27	9.95	-83.94
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NN(C4=CC=CC=C4)C=C3)=C2)=N1	REAL300018087403	0	45	-1.0	-60.20	402.67	9.38	-50.82
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=NN(C4=CC=CC=C4)C=C3)=C2)=N1	REAL300018087403	1	46	0.0	-94.53	405.82	10.75	-83.78
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CN=C(C(F)(F)F)S3)=C2)=N1	REAL300018087404	0	38	0.0	-105.42	373.00	8.04	-97.38
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CN=C(C(F)(F)F)S3)=C2)=N1	REAL300018087404	1	37	-1.0	-58.48	369.85	6.67	-51.81
CC1CSCC1[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087405	0	40	0.0	-94.13	348.24	8.79	-85.34
CCC1=NN(C)C=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087406	0	45	0.0	-98.91	390.88	8.76	-90.15
CCC1=NN(C)C=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087406	1	44	-1.0	-59.00	387.96	7.39	-51.61
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NN4CCCCC4=C3)=C2)=N1	REAL300018087407	0	45	-1.0	-58.37	388.38	7.59	-50.78
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=NN4CCCCC4=C3)=C2)=N1	REAL300018087407	1	46	0.0	-91.71	391.53	8.96	-82.75
CCC1=CC=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087408	0	45	0.0	-93.97	389.82	11.06	-82.91
COC1=NC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)S1	REAL300018087409	0	39	0.0	-98.55	364.44	5.24	-93.31
COC1=NC=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)S1	REAL300018087409	1	38	-1.0	-57.75	361.29	3.87	-53.88
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CC4=CC=C(Cl)C=C4C3)=C2)=N1	REAL300018087410	0	43	0.0	-99.72	385.45	11.22	-88.50
CC1=NC=CN=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087411	0	40	0.0	-96.73	353.90	6.43	-90.30
CC1=NC=CN=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087411	1	39	-1.0	-58.09	350.75	5.07	-53.02
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCC4(CC4)CC3)=C2)=N1	REAL300018087412	0	46	0.0	-90.51	377.23	10.32	-80.19
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC4=C(C=N3)OCCO4)=C2)=N1	REAL300018087413	0	44	0.0	-95.29	386.36	6.99	-88.30
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CC4=C(C=N3)OCCO4)=C2)=N1	REAL300018087413	1	43	-1.0	-58.66	383.21	5.62	-53.04
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CN=C4C=CC(Cl)=CN34)=C2)=N1	REAL300018087414	0	42	0.0	-102.20	390.50	10.57	-91.63
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3C[C@@H]4CC[C@@H](C4)C3)=C2)=N1	REAL300018087415	0	46	0.0	-81.07	347.60	10.49	-70.58
CC1=CC=CN2C(C[NH2+]CC3=CC=CC(C4=NC(C(=O)[O-])=CS4)=C3)=CN=C12	REAL300018087416	0	45	0.0	-102.69	395.22	10.66	-92.03
CCN1N=CN=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087417	0	40	-1.0	-60.75	360.87	7.38	-53.37
CCN1N=CN=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087417	1	41	0.0	-102.92	360.36	8.80	-94.12
CN1C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=CN=C1Cl	REAL300018087418	0	39	0.0	-104.84	363.27	8.49	-96.35
CN1C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=CN=C1Cl	REAL300018087418	1	38	-1.0	-60.63	360.11	7.13	-53.50
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC(C(F)(F)F)=NN3)=C2)=N1	REAL300018087419	0	39	0.0	-108.71	368.00	6.97	-101.74
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CC(C(F)(F)F)=NN3)=C2)=N1	REAL300018087419	1	38	-1.0	-59.18	364.84	5.60	-53.58
CC1=CN=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)N1C	REAL300018087420	0	41	-1.0	-58.83	364.09	7.11	-51.72
CC1=CN=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)N1C	REAL300018087420	1	42	0.0	-96.11	367.25	8.47	-87.64
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC4=C(F)C=CC=C4N3)=C2)=N1	REAL300018087421	0	43	0.0	-102.37	385.32	9.64	-92.73
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC4=CC=C(F)C=C4N3)=C2)=N1	REAL300018087422	0	43	0.0	-103.95	385.23	9.64	-94.31
CCOC1=CC=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087423	0	45	0.0	-95.26	395.96	7.22	-88.04
CCOC1=CC=CC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087423	1	44	-1.0	-57.05	392.80	5.85	-51.20
CC1=C(Cl)C=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087424	0	42	0.0	-97.63	376.44	10.62	-87.01
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC4=CC=NC=C4S3)=C2)=N1	REAL300018087425	0	41	0.0	-101.33	379.06	9.38	-91.95
CC1=CC=CC2=NC=C(C[NH2+]CC3=CC=CC(C4=NC(C(=O)[O-])=CS4)=C3)N21	REAL300018087426	0	45	0.0	-102.46	384.28	10.45	-92.01
CCC([NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1)C1CC1(C)C	REAL300018087427	0	48	0.0	-86.30	389.46	10.49	-75.81
C=CCCCCCC(C)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087428	0	51	0.0	-88.14	421.29	11.64	-76.50
C=CCCCCC(C)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087429	0	48	0.0	-88.61	399.79	10.86	-77.75
CC1=CC(Cl)=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087430	0	42	0.0	-97.41	385.07	10.79	-86.62
COCC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1	REAL300018087431	0	46	0.0	-96.50	402.00	9.36	-87.14
COCC(CC(C)(C)C)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087432	0	51	0.0	-84.47	405.87	9.14	-75.33
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC4=CC=CC(F)=C4N=C3)=C2)=N1	REAL300018087433	0	44	0.0	-108.82	394.35	10.06	-98.76
CC1=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=CC2=CC=CN=C12	REAL300018087434	0	47	0.0	-103.10	408.18	10.82	-92.28
CC(C)C1CCCC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C1	REAL300018087435	0	51	0.0	-87.95	395.28	10.95	-77.00
CC1=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)SN=N1	REAL300018087436	0	37	0.0	-106.05	346.10	6.78	-99.27
CC1=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)SN=N1	REAL300018087436	1	36	-1.0	-60.23	342.92	5.42	-54.81
CCCOC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1C	REAL300018087437	0	52	0.0	-96.94	439.87	11.40	-85.54
COC1=C(C)C=NC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1C	REAL300018087438	0	48	0.0	-93.82	409.39	8.43	-85.39
COC1=C(C)C=NC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1C	REAL300018087438	1	47	-1.0	-57.47	406.23	7.07	-50.40
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCCCC34CCCC4)=C2)=N1	REAL300018087439	0	52	0.0	-87.80	396.53	11.33	-76.47
CCC1CCCC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C1	REAL300018087440	0	48	0.0	-87.61	378.45	10.48	-77.13
NC1=C(F)C=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087441	0	41	0.0	-97.79	362.95	7.75	-90.04
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C(C(F)F)C=C3)=C2)=N1	REAL300018087442	0	42	0.0	-99.51	379.12	10.50	-89.01
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC4=CC(Cl)=CN=C4O3)=C2)=N1	REAL300018087443	0	41	0.0	-103.26	386.35	7.60	-95.66
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CC4=CC(Cl)=CN=C4O3)=C2)=N1	REAL300018087443	1	40	-1.0	-59.81	383.19	6.24	-53.57
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=CC4=C3CCC4)=C2)=N1	REAL300018087444	0	46	0.0	-94.59	391.15	11.45	-83.14
CN1C=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C([N+](=O)[O-])=N1	REAL300018087445	0	40	-1.0	-68.95	373.63	7.62	-61.33
CN1C=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C([N+](=O)[O-])=N1	REAL300018087445	1	41	0.0	-107.76	375.11	9.01	-98.75
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NC(Cl)=CS3)=C2)=N1	REAL300018087446	0	34	-1.0	-57.29	345.54	5.83	-51.46
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=NC(Cl)=CS3)=C2)=N1	REAL300018087446	1	35	0.0	-96.69	348.70	7.19	-89.50
COC1=NSC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087447	0	39	0.0	-101.65	364.25	5.54	-96.11
COC1=NSC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087447	1	38	-1.0	-58.33	361.09	4.19	-54.14
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=NC=CC4=CC=CC=C43)=C2)=N1	REAL300018087448	0	44	0.0	-95.36	384.65	9.91	-85.45
COC1=CC=CC(Cl)=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087449	0	42	-1.0	-55.06	385.99	8.03	-47.03
COC1=CC=CC(Cl)=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087449	1	43	0.0	-83.68	389.14	9.40	-74.28
CC1=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=NN1C	REAL300018087450	0	42	0.0	-96.70	366.53	7.89	-88.81
CC1=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=NN1C	REAL300018087450	1	41	-1.0	-58.49	365.28	6.50	-51.99
CCCN1N=C(C)C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1C	REAL300018087451	0	51	0.0	-97.29	432.13	10.02	-87.27
CCOC1CC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C12CCCC2	REAL300018087452	0	53	0.0	-88.32	428.29	10.70	-77.62
CCC([NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1)C1CCC1	REAL300018087453	0	45	0.0	-86.65	362.59	9.70	-76.95
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CC4CCC(C4)C3)=C2)=N1	REAL300018087454	0	46	0.0	-81.11	347.58	10.49	-70.62
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCCC34CCCC4)=C2)=N1	REAL300018087455	0	49	0.0	-87.90	384.63	11.09	-76.81
CCCC(C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1)C1=CC=CC=C1	REAL300018087456	0	51	0.0	-95.03	423.98	12.35	-82.68
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CN=C(C4CC4)O3)=C2)=N1	REAL300018087457	0	41	-1.0	-58.73	372.50	5.56	-53.17
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CN=C(C4CC4)O3)=C2)=N1	REAL300018087457	1	42	0.0	-97.83	375.65	6.93	-90.90
CC(C)(C)C1CC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C1	REAL300018087458	0	48	0.0	-89.72	387.60	10.16	-79.56
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=NC4=CC=C(F)C=C4S3)=C2)=N1	REAL300018087459	0	41	0.0	-98.21	385.01	9.15	-89.06
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NC4=CC=C(F)C=C4S3)=C2)=N1	REAL300018087459	1	40	-1.0	-58.67	381.86	7.78	-50.89
CCOC1=CN=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087460	0	45	0.0	-99.77	393.22	8.03	-91.74
CCOC1=CN=CC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087460	1	44	-1.0	-58.14	390.06	6.67	-51.47
CCOC1=CC(F)=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087461	0	46	0.0	-99.51	404.70	9.92	-89.59
COC1=CC=C(C(C)C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1	REAL300018087462	0	49	0.0	-96.30	412.43	10.23	-86.07
CN1N=C(C2CC2)C=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087463	0	46	0.0	-103.24	399.26	9.28	-93.96
CN1N=C(C2CC2)C=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087463	1	45	-1.0	-59.34	396.10	7.92	-51.42
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CC[N@@H+]4CCCC4C3)=C2)=N1	REAL300018087464	0	49	1.0	-154.77	381.78	10.14	-144.63
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CC[N@H+]4CCCC4C3)=C2)=N1	REAL300018087464	1	49	1.0	-154.34	387.98	9.94	-144.40
O=C([O-])C1=CSC(C2=CC=CC(CNC3CC[N@@H+]4CCCC4C3)=C2)=N1	REAL300018087464	1	48	0.0	-76.35	384.40	9.16	-67.19
O=C([O-])C1=CSC(C2=CC=CC(CNC3CC[N@H+]4CCCC4C3)=C2)=N1	REAL300018087464	1	48	0.0	-77.35	384.43	9.18	-68.17
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCC4(CCCCC4)CC3)=C2)=N1	REAL300018087465	0	55	0.0	-90.84	414.40	11.50	-79.34
CC([NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1)C(C)C1=CC=CC=C1	REAL300018087466	0	48	0.0	-90.36	397.46	11.30	-79.06
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CC4=C(C3)C3=CC=CC=C3N4)=C2)=N1	REAL300018087467	0	47	0.0	-101.24	400.09	10.71	-90.53
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=NN3CC3CC3)=C2)=N1	REAL300018087468	0	46	0.0	-100.17	396.45	9.69	-90.48
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CC=NN3CC3CC3)=C2)=N1	REAL300018087468	1	45	-1.0	-59.22	397.87	8.27	-50.95
CC(CCC1=CC=CN=C1)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087469	0	47	0.0	-95.93	398.73	9.98	-85.95
CC(C)C1=CC=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087470	0	48	0.0	-93.99	407.16	11.55	-82.44
CN1N=CN=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087471	0	37	-1.0	-60.98	339.94	6.54	-54.44
CN1N=CN=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087471	1	38	0.0	-102.91	342.22	7.86	-95.05
NS(=O)(=O)C1=CC=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)O1	REAL300018087472	0	40	-1.0	-64.95	381.20	1.39	-63.56
NS(=O)(=O)C1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)O1	REAL300018087472	1	41	0.0	-107.23	384.30	2.77	-104.46
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCC4(CCOCC4)CC3)=C2)=N1	REAL300018087473	0	53	0.0	-94.30	405.93	9.15	-85.15
COC1=CN=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1C	REAL300018087474	0	45	0.0	-99.60	385.47	7.78	-91.82
NC1=C(Cl)C=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087475	0	41	0.0	-96.61	371.87	8.22	-88.39
CCC1=CNC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087476	0	41	-1.0	-59.18	366.56	6.35	-52.83
CCC1=CNC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087476	1	42	0.0	-95.90	369.71	7.69	-88.21
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CCC3=CC=C(F)C=C3Cl)=C2)=N1	REAL300018087477	0	42	0.0	-96.03	388.60	10.89	-85.14
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC4=CN=CC=C4O3)=C2)=N1	REAL300018087478	0	41	0.0	-102.04	369.54	8.42	-93.62
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CC4=CN=CC=C4O3)=C2)=N1	REAL300018087478	1	40	-1.0	-60.35	366.39	7.06	-53.29
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C(C(F)(F)F)S3)=C2)=N1	REAL300018087479	0	39	0.0	-100.51	377.80	9.93	-90.58
CC1=C2C=C(C[NH2+]CC3=CC=CC(C4=NC(C(=O)[O-])=CS4)=C3)NC2=CC=C1	REAL300018087480	0	46	0.0	-100.41	399.77	10.21	-90.20
CCOC1CCC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CC1	REAL300018087481	0	49	0.0	-89.02	398.06	9.13	-79.89
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CSC(C(F)(F)F)=C3)=C2)=N1	REAL300018087482	0	39	0.0	-101.41	377.54	9.77	-91.64
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CSC(C(F)(F)F)=C3)=C2)=N1	REAL300018087482	1	38	-1.0	-55.93	374.39	8.41	-47.52
CCCOC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C(C)=C1	REAL300018087483	0	52	0.0	-96.57	434.60	11.28	-85.29
CC1=C(C)NC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087484	0	41	-1.0	-59.43	364.87	6.13	-53.30
CC1=C(C)NC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087484	1	42	0.0	-95.78	368.03	7.48	-88.30
CC1=CCC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CC1	REAL300018087485	0	43	0.0	-89.86	358.67	9.58	-80.28
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCC4(CCCC4)CC3)=C2)=N1	REAL300018087486	0	52	0.0	-90.46	403.75	11.18	-79.28
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C(C(F)F)N=C3)=C2)=N1	REAL300018087487	0	41	0.0	-104.58	374.95	8.74	-95.84
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCC4=CC=CC=C4CC3)=C2)=N1	REAL300018087488	0	49	0.0	-93.64	398.03	11.62	-82.02
CCC1(C)CCC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CC1	REAL300018087489	0	51	0.0	-90.20	394.03	10.38	-79.82
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCCC4=CC=CC=C4C3)=C2)=N1	REAL300018087490	0	49	0.0	-93.17	398.22	11.64	-81.53
CN1C=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C(C(F)F)=N1	REAL300018087491	0	42	0.0	-92.48	379.05	8.30	-84.18
CN1C=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C(C(F)F)=N1	REAL300018087491	1	41	-1.0	-61.04	380.17	6.86	-54.18
CC([NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1)C1CCCCCC1	REAL300018087492	0	51	0.0	-89.01	391.10	10.87	-78.14
CCC1(CC)CCC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CC1	REAL300018087493	0	54	0.0	-90.46	408.59	10.89	-79.57
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=CC4=C3CCOC4)=C2)=N1	REAL300018087494	0	47	0.0	-97.48	393.76	9.59	-87.89
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3CC3C3=CC=C(F)C=C3)=C2)=N1	REAL300018087495	0	46	0.0	-98.13	402.52	11.82	-86.31
CC(CC1=COC2=CC=CC=C12)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087496	0	48	0.0	-87.76	408.26	11.31	-76.45
CC1CC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C1	REAL300018087497	0	39	0.0	-88.04	334.74	8.57	-79.47
CCCN1N=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087498	0	45	0.0	-100.81	386.15	8.92	-91.89
CCCN1N=CC=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087498	1	44	-1.0	-58.86	387.47	7.51	-51.35
CC1=CC=C2C=C(C[NH2+]CC3=CC=CC(C4=NC(C(=O)[O-])=CS4)=C3)NC2=C1	REAL300018087499	0	46	0.0	-99.87	400.19	10.22	-89.65
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=C4CCCN4N=C3)=C2)=N1	REAL300018087500	0	43	0.0	-97.37	373.41	8.23	-89.14
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=C4CCCN4N=C3)=C2)=N1	REAL300018087500	1	42	-1.0	-59.08	370.25	6.87	-52.21
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NN4CCCC4=C3)=C2)=N1	REAL300018087501	0	42	-1.0	-59.83	370.31	6.77	-53.06
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=NN4CCCC4=C3)=C2)=N1	REAL300018087501	1	43	0.0	-92.02	373.47	8.14	-83.88
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NC=C(C(F)(F)F)S3)=C2)=N1	REAL300018087502	0	37	-1.0	-56.73	369.42	6.58	-50.15
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087503	0	47	0.0	-108.31	406.15	11.28	-97.03
CC(C)C1CCC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C1	REAL300018087504	0	48	0.0	-89.73	388.60	10.40	-79.33
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC4=CC=CN=C4O3)=C2)=N1	REAL300018087505	0	41	0.0	-101.87	369.58	7.10	-94.77
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CC4=CC=CN=C4O3)=C2)=N1	REAL300018087505	1	40	-1.0	-62.15	366.43	5.74	-56.41
CC1CCCC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CC1	REAL300018087506	0	48	0.0	-89.59	377.36	10.01	-79.58
CCC1CCCC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CC1	REAL300018087507	0	51	0.0	-89.84	395.88	10.65	-79.19
CC1(C)CCCC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CC1	REAL300018087508	0	51	0.0	-89.88	385.29	10.21	-79.67
CC(C)(C)C1CCCC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CC1	REAL300018087509	0	57	0.0	-89.84	427.48	11.52	-78.32
CC1CC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CC[N@@H+]1C	REAL300018087510	0	48	1.0	-152.71	374.54	9.02	-143.69
CC1CC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CC[N@H+]1C	REAL300018087510	1	48	1.0	-151.90	374.54	9.02	-142.88
CC1CC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CCN1C	REAL300018087510	1	47	0.0	-90.30	378.95	7.07	-83.23
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC4=CC(F)=CC=C4O3)=C2)=N1	REAL300018087511	0	42	0.0	-101.09	381.23	10.22	-90.87
CC([NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1)C1CCCO1	REAL300018087512	0	43	0.0	-86.03	356.50	7.43	-78.60
COCC1=CC=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087513	0	46	0.0	-96.02	402.00	9.35	-86.67
CN(C)CC1=NC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=CS1	REAL300018087514	0	45	-1.0	-56.27	404.99	4.75	-51.52
CC1(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CC1	REAL300018087515	0	39	0.0	-89.26	335.36	8.98	-80.28
CC1=CC=C(CC[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1	REAL300018087516	0	45	0.0	-93.78	389.85	11.09	-82.69
CCCCC(C)C(C)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087517	0	50	0.0	-86.93	400.36	10.66	-76.27
COC1=CC(C)=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1OC	REAL300018087518	0	50	0.0	-100.71	420.44	9.45	-91.26
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=CC=C3C3CC3)=C2)=N1	REAL300018087519	0	46	0.0	-93.67	389.96	11.63	-82.04
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CCC3=CC=C(F)C=C3F)=C2)=N1	REAL300018087520	0	42	0.0	-96.66	380.31	10.50	-86.16
CC1=CC(CC[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=CC(C)=C1	REAL300018087521	0	48	0.0	-94.02	411.26	11.73	-82.29
CC(CCC1=CSC=C1)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087522	0	45	0.0	-92.72	393.88	10.70	-82.02
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CNN=C3C3=CSC=C3)=C2)=N1	REAL300018087523	0	43	0.0	-96.52	393.41	8.50	-88.02
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC(C4=CC=CC=N4)=NN3)=C2)=N1	REAL300018087524	0	45	0.0	-103.39	403.12	7.87	-95.52
CC(CC1=CN(C)N=C1)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087525	0	45	0.0	-90.66	385.03	8.70	-81.96
CN1N=CC2=CC(C[NH2+]CC3=CC=CC(C4=NC(C(=O)[O-])=CS4)=C3)=CN=C21	REAL300018087526	0	44	0.0	-108.42	391.24	8.76	-99.66
COCC(CC1CCOCC1)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087527	0	53	0.0	-90.98	425.20	7.84	-83.14
CN1C=C(CCC[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=N1	REAL300018087528	0	45	0.0	-98.33	392.75	8.97	-89.36
CC1CCC2=C(C1)SC(CNCC1=CC=CC(C3=NC(C(=O)[O-])=CS3)=C1)=N2	REAL300018087529	0	47	-1.0	-56.23	413.12	8.62	-47.61
CC1CCC2=C(C1)SC(C[NH2+]CC1=CC=CC(C3=NC(C(=O)[O-])=CS3)=C1)=N2	REAL300018087529	1	48	0.0	-91.90	416.27	9.98	-81.92
CCC1=CN=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)S1	REAL300018087530	0	40	-1.0	-57.48	371.96	6.99	-50.49
CCC1=CN=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)S1	REAL300018087530	1	41	0.0	-92.62	375.12	8.35	-84.27
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C(F)N=C3)=C2)=N1	REAL300018087531	0	38	0.0	-106.68	348.19	7.78	-98.90
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CC=C(F)N=C3)=C2)=N1	REAL300018087531	1	37	-1.0	-58.92	345.04	6.43	-52.49
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCC4COCCC4C3)=C2)=N1	REAL300018087532	0	50	0.0	-93.09	398.58	8.97	-84.12
CC1(C)CC2(CC([NH2+]CC3=CC=CC(C4=NC(C(=O)[O-])=CS4)=C3)C2)CO1	REAL300018087533	0	50	0.0	-94.56	410.74	9.19	-85.37
CC1CC2(CC([NH2+]CC3=CC=CC(C4=NC(C(=O)[O-])=CS4)=C3)C2)CO1	REAL300018087534	0	47	0.0	-93.99	390.63	8.52	-85.47
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCOC4=CC=CC=C4C3)=C2)=N1	REAL300018087535	0	47	0.0	-94.51	391.55	9.87	-84.64
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCCC4=C(C=CS4)C3)=C2)=N1	REAL300018087536	0	46	0.0	-93.73	390.78	10.82	-82.91
CN1C=NC2=CC=CC(C[NH2+]CC3=CC=CC(C4=NC(C(=O)[O-])=CS4)=C3)=C21	REAL300018087537	0	45	0.0	-104.26	385.34	10.89	-93.37
COC1=CC=C(C)C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087538	0	46	0.0	-94.33	391.25	9.55	-84.78
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NOC(C4CCC4)=C3)=C2)=N1	REAL300018087539	0	44	-1.0	-56.62	388.93	8.52	-48.10
CC1(C2=CC(CNCC3=CC=CC(C4=NC(C(=O)[O-])=CS4)=C3)=NO2)CC1	REAL300018087540	0	44	-1.0	-59.12	391.36	8.42	-50.70
CCC1=CC=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087541	0	45	0.0	-93.00	380.36	10.91	-82.09
CC1=CC(F)=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087542	0	42	0.0	-98.57	374.75	10.36	-88.21
CC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C(C)=C1C	REAL300018087543	0	48	0.0	-93.02	396.49	11.36	-81.66
CC(C)(C)C1=CC=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087544	0	51	0.0	-88.39	401.26	11.98	-76.41
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CN=C4CCCCCN34)=C2)=N1	REAL300018087545	0	49	0.0	-100.79	403.01	10.02	-90.77
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CN=C4CCCCCN34)=C2)=N1	REAL300018087545	1	48	-1.0	-60.80	399.85	8.66	-52.14
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CON=C3C3CC3)=C2)=N1	REAL300018087546	0	42	0.0	-102.82	375.03	9.23	-93.59
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CON=C3C3CC3)=C2)=N1	REAL300018087546	1	41	-1.0	-58.86	372.05	7.86	-51.00
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC(C4=CC=CC=C4)=NO3)=C2)=N1	REAL300018087547	0	45	0.0	-105.15	401.90	10.79	-94.36
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CC(C4=CC=CC=C4)=NO3)=C2)=N1	REAL300018087547	1	44	-1.0	-60.22	398.74	9.42	-50.80
CCN1CCC2=CC(C[NH2+]CC3=CC=CC(C4=NC(C(=O)[O-])=CS4)=C3)=CC=C21	REAL300018087548	0	51	0.0	-96.00	419.38	9.76	-86.24
CC1=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=CC=C1C1CC1	REAL300018087549	0	49	0.0	-94.38	413.96	12.24	-82.14
CCOC1=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=CC=N1	REAL300018087550	0	45	0.0	-101.59	395.88	7.26	-94.33
CC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1C1CC1	REAL300018087551	0	49	0.0	-94.66	413.37	12.25	-82.41
CC(C)CC1CCCC1[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087552	0	51	0.0	-89.50	407.89	11.07	-78.43
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CC(C4CCC4)C3)=C2)=N1	REAL300018087553	0	46	0.0	-89.56	383.60	10.64	-78.92
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CN=C(C4CCOCC4)O3)=C2)=N1	REAL300018087554	0	48	-1.0	-59.43	416.06	4.72	-54.71
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CN=C(C4CCOCC4)O3)=C2)=N1	REAL300018087554	1	49	0.0	-100.06	419.21	6.09	-93.97
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NOC(C4CC4)=C3)=C2)=N1	REAL300018087555	0	41	-1.0	-56.97	372.35	8.00	-48.97
CC1OC2=CC=C(C[NH2+]CC3=CC=CC(C4=NC(C(=O)[O-])=CS4)=C3)C=C2C1C	REAL300018087556	0	50	0.0	-99.47	420.32	10.73	-88.74
CC(C)C1=CC=C(O)C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087557	0	49	0.0	-93.83	414.83	8.93	-84.90
CC1=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)NN=C1C(F)(F)F	REAL300018087558	0	42	0.0	-108.87	384.65	7.57	-101.30
CC1=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)NN=C1C(F)(F)F	REAL300018087558	1	41	-1.0	-60.13	383.47	6.19	-53.94
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCC4(CCC4)CC3)=C2)=N1	REAL300018087559	0	49	0.0	-90.25	389.66	10.66	-79.59
CC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1O	REAL300018087560	0	43	0.0	-96.91	378.03	7.53	-89.38
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NC(C4CC4)=CS3)=C2)=N1	REAL300018087561	0	41	-1.0	-56.37	379.41	7.48	-48.89
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=NC(C4CC4)=CS3)=C2)=N1	REAL300018087561	1	42	0.0	-93.81	382.57	8.84	-84.97
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CN(CC4CC4)N=N3)=C2)=N1	REAL300018087562	0	44	-1.0	-60.63	393.31	7.16	-53.47
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CN(CC4CC4)N=N3)=C2)=N1	REAL300018087562	1	45	0.0	-98.28	396.47	8.52	-89.76
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C4CCOC4=C3)=C2)=N1	REAL300018087563	0	44	0.0	-97.47	382.79	9.47	-88.00
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NC4=C(CCCC4)N3)=C2)=N1	REAL300018087564	0	45	-1.0	-59.46	386.73	7.35	-52.11
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=NC4=C(CCCC4)N3)=C2)=N1	REAL300018087564	1	46	0.0	-95.71	389.89	8.70	-87.01
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C4COCCC4=C3)=C2)=N1	REAL300018087565	0	47	0.0	-97.28	400.65	9.71	-87.57
CC1=CC=CC(F)=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087566	0	42	0.0	-90.06	369.25	10.16	-79.90
CC1=CC=CC(F)=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087566	1	41	-1.0	-57.16	366.10	8.80	-48.36
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=CC=C3C3CCC3)=C2)=N1	REAL300018087567	0	49	0.0	-94.30	406.31	12.10	-82.20
CSC1=CC=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087568	0	43	0.0	-95.96	387.15	10.64	-85.32
CC(C)(C)N1N=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087569	0	48	0.0	-98.55	394.04	9.28	-89.27
CC(C)(C)N1N=CC=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087569	1	47	-1.0	-59.10	394.75	8.43	-50.67
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCC4=CC(Cl)=CC=C4C3)=C2)=N1	REAL300018087570	0	46	0.0	-98.27	400.96	11.69	-86.58
CC1(C)C2CC([NH2+]CC3=CC=CC(C4=NC(C(=O)[O-])=CS4)=C3)CC21	REAL300018087571	0	46	0.0	-90.21	372.21	10.17	-80.04
CC(C)C1=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)N(C)N=C1	REAL300018087572	0	48	0.0	-102.47	409.10	9.11	-93.36
CC(C)C1=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)N(C)N=C1	REAL300018087572	1	47	-1.0	-58.47	405.94	7.76	-50.71
CCC([NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1)C(C)CC1=CC=CC=C1	REAL300018087573	0	54	0.0	-89.56	432.11	12.73	-76.83
CCN1C=CC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087574	0	41	-1.0	-58.43	368.19	6.84	-51.59
CCN1C=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087574	1	42	0.0	-91.87	371.34	8.20	-83.67
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C(CC4CC4)S3)=C2)=N1	REAL300018087575	0	46	0.0	-92.38	412.13	11.87	-80.51
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C(OC4CC4)C=C3)=C2)=N1	REAL300018087576	0	47	0.0	-97.88	407.48	10.60	-87.28
C[NH+](C)CCC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1	REAL300018087577	0	54	1.0	-132.33	447.77	12.38	-119.95
CC1=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)OC2=CC=C(F)C=C12	REAL300018087578	0	45	0.0	-101.07	401.64	10.85	-90.22
CCCN1C=CC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087579	0	44	-1.0	-58.13	389.69	7.60	-50.53
CCCN1C=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087579	1	45	0.0	-90.94	392.84	8.96	-81.98
CC(C)N1C=CC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087580	0	44	-1.0	-59.47	386.87	7.36	-52.11
CC(C)N1C=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087580	1	45	0.0	-91.46	390.03	8.73	-82.73
CC(C)(C)C1=CN=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087581	0	50	0.0	-98.71	418.33	10.12	-88.59
CCC(CC)C(C)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087582	0	47	0.0	-87.66	372.55	9.62	-78.04
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NN(CC(F)(F)F)C=C3)=C2)=N1	REAL300018087583	0	41	-1.0	-60.67	386.06	7.33	-53.34
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=NN(CC(F)(F)F)C=C3)=C2)=N1	REAL300018087583	1	42	0.0	-96.28	389.21	8.70	-87.58
CN1C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=NC2=C1CCCC2	REAL300018087584	0	48	-1.0	-62.60	406.50	8.93	-53.67
CN1C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=NC2=C1CCCC2	REAL300018087584	1	49	0.0	-96.00	409.65	10.30	-85.70
CN1C=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C(C(F)(F)F)=N1	REAL300018087585	0	42	0.0	-98.29	383.71	8.41	-89.88
CN1C=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C(C(F)(F)F)=N1	REAL300018087585	1	41	-1.0	-59.65	380.73	7.04	-52.61
CC1=CC=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087586	0	41	0.0	-91.52	363.50	8.42	-83.10
CC1=CC=CC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087586	1	40	-1.0	-56.39	360.35	7.05	-49.34
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC4=CC=CC=C4C=N3)=C2)=N1	REAL300018087587	0	44	0.0	-93.30	388.09	10.05	-83.25
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CC4=CC=CC=C4C=N3)=C2)=N1	REAL300018087587	1	43	-1.0	-57.82	384.93	8.69	-49.13
COC1=NC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=CC=C1C	REAL300018087588	0	45	0.0	-95.99	394.23	7.02	-88.97
COC1=NC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=CC=C1C	REAL300018087588	1	44	-1.0	-57.13	391.08	5.65	-51.48
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=CC(C(F)F)=C3F)=C2)=N1	REAL300018087589	0	42	0.0	-94.97	385.52	10.56	-84.41
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CC=CC(C(F)F)=C3F)=C2)=N1	REAL300018087589	1	41	-1.0	-60.71	382.37	9.19	-51.52
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=CC4=C3COCC4)=C2)=N1	REAL300018087590	0	47	0.0	-96.78	393.66	9.62	-87.16
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC4=C(CCCC4)O3)=C2)=N1	REAL300018087591	0	46	0.0	-93.69	391.22	10.46	-83.23
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CC4=C(CCCC4)O3)=C2)=N1	REAL300018087591	1	45	-1.0	-57.57	388.06	9.09	-48.48
CCC(C)N1N=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087592	0	48	0.0	-102.36	408.25	9.41	-92.95
CCC(C)N1N=CC=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087592	1	47	-1.0	-58.41	405.09	8.03	-50.38
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CN(C4CCCCC4)N=C3)=C2)=N1	REAL300018087593	0	52	0.0	-97.12	431.59	10.68	-86.44
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CN(C4CCCCC4)N=C3)=C2)=N1	REAL300018087593	1	51	-1.0	-58.27	428.44	9.32	-48.95
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CC4CCCCC4C3)=C2)=N1	REAL300018087594	0	49	0.0	-90.17	390.47	10.82	-79.35
COC1=CC(C)=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=N1	REAL300018087595	0	45	0.0	-100.71	389.21	6.95	-93.76
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=NC4=CC=CC=C4S3)=C2)=N1	REAL300018087596	0	41	0.0	-94.88	378.60	9.08	-85.80
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NC4=CC=CC=C4S3)=C2)=N1	REAL300018087596	1	40	-1.0	-60.17	375.44	7.71	-52.46
COC1=CC=CC(C2CC([NH2+]CC3=CC=CC(C4=NC(C(=O)[O-])=CS4)=C3)C2)=C1	REAL300018087597	0	50	0.0	-96.36	420.22	10.71	-85.65
CC1=NOC(C2CC([NH2+]CC3=CC=CC(C4=NC(C(=O)[O-])=CS4)=C3)C2)=N1	REAL300018087598	0	44	0.0	-102.06	385.99	7.13	-94.93
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CC(C4CCOCC4)C3)=C2)=N1	REAL300018087599	0	50	0.0	-92.88	408.22	9.37	-83.51
CCCN1C=NC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087600	0	45	0.0	-97.86	385.21	10.52	-87.34
CCCN1C=NC=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087600	1	44	-1.0	-59.94	382.11	9.15	-50.79
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC=CC3=CC=C4OCOC4=C3)=C2)=N1	REAL300018087601	0	46	0.0	-102.45	404.04	9.58	-92.87
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C(CC4CCC4)C=C3)=C2)=N1	REAL300018087602	0	52	0.0	-93.31	438.05	13.14	-80.17
COC1=CC=C(CC(C)[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C(C)=C1	REAL300018087603	0	52	0.0	-89.70	427.25	10.68	-79.02
CCC1=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=NN1CC	REAL300018087604	0	48	0.0	-94.49	406.30	9.54	-84.95
CCC1=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=NN1CC	REAL300018087604	1	47	-1.0	-59.06	403.16	8.18	-50.88
CC1=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C(C(F)(F)F)=CO1	REAL300018087605	0	42	0.0	-91.49	386.28	9.41	-82.08
CC1=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C(C(F)(F)F)=CO1	REAL300018087605	1	41	-1.0	-56.51	384.47	8.02	-48.49
CC(F)(F)C1=CC=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087606	0	45	0.0	-98.97	400.14	11.15	-87.82
CN1C=C(C2=NNC=C2C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=N1	REAL300018087607	0	46	0.0	-96.19	407.44	7.33	-88.86
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CC4CCCCCC4C3)=C2)=N1	REAL300018087608	0	52	0.0	-90.21	398.76	11.18	-79.03
CC1CCC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)CC2=CC=CC=C21	REAL300018087609	0	52	0.0	-93.50	414.71	12.09	-81.41
C=CCC1=CC=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087610	0	46	0.0	-94.10	394.06	11.49	-82.61
COCC1=CC=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087611	0	46	0.0	-97.20	393.37	9.47	-87.73
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C4CCOCC4=C3)=C2)=N1	REAL300018087612	0	47	0.0	-97.34	400.64	9.71	-87.63
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC(C4=CC=NC=C4)=NN3)=C2)=N1	REAL300018087613	0	45	0.0	-108.35	401.55	7.80	-100.55
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC=CC3=CC=NC=C3)=C2)=N1	REAL300018087614	0	42	0.0	-100.81	372.99	9.17	-91.64
CCN1C=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C(C2CC2)=N1	REAL300018087615	0	49	0.0	-99.18	423.28	10.48	-88.70
CCN1C=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C(C2CC2)=N1	REAL300018087615	1	48	-1.0	-58.84	420.38	9.11	-49.73
CCC1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)N=C1	REAL300018087616	0	44	0.0	-92.38	384.83	9.21	-83.17
CCC1=CC=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)N=C1	REAL300018087616	1	43	-1.0	-55.79	381.67	7.84	-47.95
CC(C)(C)C1=NOC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087617	0	47	0.0	-103.91	394.53	9.40	-94.51
CC(C)(C)C1=NOC=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087617	1	46	-1.0	-59.00	391.25	8.72	-50.28
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC4=CN=CC=C4C=C3)=C2)=N1	REAL300018087618	0	44	0.0	-103.80	387.93	10.11	-93.69
CC1=CC2=CC=CC(C[NH2+]CC3=CC=CC(C4=NC(C(=O)[O-])=CS4)=C3)=C2O1	REAL300018087619	0	45	0.0	-93.37	396.16	10.77	-82.60
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CON=C3C3CCC3)=C2)=N1	REAL300018087620	0	45	0.0	-103.32	391.64	9.70	-93.62
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CON=C3C3CCC3)=C2)=N1	REAL300018087620	1	44	-1.0	-58.52	388.48	8.33	-50.19
CC1=NN(C2CCCC2)C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087621	0	52	0.0	-103.73	435.03	10.71	-93.02
CC1=NN(C2CCCC2)C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1	REAL300018087621	1	51	-1.0	-59.35	431.87	9.34	-50.01
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=NN3CC(F)F)=C2)=N1	REAL300018087622	0	42	0.0	-99.59	380.82	8.32	-91.27
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=CC=NN3CC(F)F)=C2)=N1	REAL300018087622	1	41	-1.0	-61.47	374.67	7.06	-54.41
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC4=C[NH+]=CC=C4N3)=C2)=N1	REAL300018087623	0	43	1.0	-143.61	376.98	8.29	-135.32
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NN(C4CCC4)C=C3)=C2)=N1	REAL300018087624	0	45	-1.0	-58.12	392.00	7.94	-50.18
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=NN(C4CCC4)C=C3)=C2)=N1	REAL300018087624	1	46	0.0	-90.75	395.16	9.31	-81.44
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NN(CC(F)F)C=C3)=C2)=N1	REAL300018087625	0	41	-1.0	-59.81	381.18	7.13	-52.68
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=NN(CC(F)F)C=C3)=C2)=N1	REAL300018087625	1	42	0.0	-94.30	383.19	8.53	-85.77
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NN(C4CC4(F)F)C=C3)=C2)=N1	REAL300018087626	0	42	-1.0	-63.04	389.69	7.70	-55.34
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=NN(C4CC4(F)F)C=C3)=C2)=N1	REAL300018087626	1	43	0.0	-95.83	392.85	9.07	-86.76
CC1=CN(C)C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087627	0	41	-1.0	-62.07	365.35	7.23	-54.84
CC1=CN(C)C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=N1	REAL300018087627	1	42	0.0	-97.75	368.51	8.59	-89.16
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CC4CCCC(C4)C3)=C2)=N1	REAL300018087628	0	49	0.0	-90.14	380.71	10.40	-79.74
O=C([O-])C1=CSC(C2=CC=CC(CNCC3=NN(C4CCCC4)C=C3)=C2)=N1	REAL300018087629	0	48	-1.0	-57.70	409.56	8.61	-49.09
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=NN(C4CCCC4)C=C3)=C2)=N1	REAL300018087629	1	49	0.0	-90.54	412.72	9.98	-80.56
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=C4OC=CC4=C(F)C=C3)=C2)=N1	REAL300018087630	0	42	0.0	-100.31	380.70	10.02	-90.29
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=C4OC=CC4=CC(Cl)=C3)=C2)=N1	REAL300018087631	0	42	0.0	-95.66	391.00	10.46	-85.20
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC=CC3=CC=CC=C3)=C2)=N1	REAL300018087632	0	43	0.0	-95.28	377.98	10.93	-84.35
CN1N=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1C1=CC=CO1	REAL300018087633	0	45	-1.0	-59.83	405.40	7.58	-52.25
CN1N=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1C1=CC=CO1	REAL300018087633	1	46	0.0	-96.11	408.56	8.95	-87.16
CC1=NN(C2CCC2)C=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087634	0	49	0.0	-98.16	414.67	10.00	-88.16
CC1=NN(C2CCC2)C=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087634	1	48	-1.0	-58.55	411.83	8.63	-49.92
COC1=CC=CC=C1C=CC[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087635	0	47	0.0	-94.76	406.35	10.28	-84.48
CN1N=C(C2=CC=CO2)C=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087636	0	46	0.0	-107.34	410.24	8.88	-98.46
CC(C)(C)N1CCCC([NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C1	REAL300018087637	0	53	0.0	-88.94	410.03	8.12	-80.82
CC(C)(C)[N@@H+]1CCCC(NCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C1	REAL300018087637	1	53	0.0	-77.58	410.20	9.04	-68.54
CC(C)(C)[N@H+]1CCCC(NCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C1	REAL300018087637	1	53	0.0	-75.12	407.56	9.65	-65.47
COC1=CC(C)=CC(OC)=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087638	0	50	0.0	-83.39	424.65	9.00	-74.39
COC1=CC(C)=CC(OC)=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087638	1	49	-1.0	-57.00	421.50	7.64	-49.36
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C(CF)C=C3)=C2)=N1	REAL300018087639	0	42	0.0	-97.01	374.92	10.44	-86.57
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C4SC=CC4=C3)=C2)=N1	REAL300018087640	0	42	0.0	-100.35	383.86	11.00	-89.35
CC(CC1=CN(C)N=C1)[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087641	0	45	0.0	-90.66	385.03	8.70	-81.96
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CC4CC=CCC4C3)=C2)=N1	REAL300018087642	0	47	0.0	-92.41	383.16	10.78	-81.63
C=CCN1C=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=N1	REAL300018087643	0	43	0.0	-97.95	384.08	8.85	-89.10
C=CCN1C=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=N1	REAL300018087643	1	42	-1.0	-59.33	380.93	7.49	-51.84
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC4=NNC=C4C=C3)=C2)=N1	REAL300018087644	0	42	0.0	-99.06	373.18	8.34	-90.72
CCC(C)C1=CC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=C1	REAL300018087645	0	51	0.0	-93.51	425.60	12.22	-81.29
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCC4(C3)CCOCC4)=C2)=N1	REAL300018087646	0	50	0.0	-93.45	397.00	8.86	-84.59
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=CC4=C3CCCC4)=C2)=N1	REAL300018087647	0	49	0.0	-95.27	402.28	11.99	-83.28
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]CC3=CC=C(N4C=CN=N4)C=C3)=C2)=N1	REAL300018087648	0	45	0.0	-110.98	399.30	9.54	-101.44
CC1=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C=CC2=CC=CC=C21	REAL300018087649	0	48	0.0	-96.93	403.91	12.38	-84.55
COC1=C2C=CNC2=CC=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087650	0	47	0.0	-92.17	407.88	9.04	-83.13
COC1=C2C=CNC2=CC=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087650	1	46	-1.0	-60.82	405.08	7.65	-53.17
CCCN1N=CC(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1C	REAL300018087651	0	48	0.0	-97.17	411.61	9.48	-87.69
CCCN1N=CC(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)=C1C	REAL300018087651	1	47	-1.0	-59.23	408.46	8.12	-51.11
O=C([O-])C1=CSC(C2=CC=CC(C[NH2+]C3CCC3CC3=CC=CC=C3)=C2)=N1	REAL300018087652	0	49	0.0	-93.06	411.99	12.57	-80.49
CCCN1N=C(C)C=C1C[NH2+]CC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087653	0	48	0.0	-101.16	408.08	9.49	-91.67
CCCN1N=C(C)C=C1CNCC1=CC=CC(C2=NC(C(=O)[O-])=CS2)=C1	REAL300018087653	1	47	-1.0	-59.28	409.41	8.09	-51.19
CN1C=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C(C2CCC2)=N1	REAL300018087654	0	49	0.0	-99.61	418.13	10.05	-89.56
CN1C=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)C(C2CCC2)=N1	REAL300018087654	1	48	-1.0	-59.49	415.41	8.69	-50.80
CC(C)(C)C1=NC=C(CNCC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)O1	REAL300018087655	0	46	-1.0	-58.37	402.98	5.75	-52.62
CC(C)(C)C1=NC=C(C[NH2+]CC2=CC=CC(C3=NC(C(=O)[O-])=CS3)=C2)O1	REAL300018087655	1	47	0.0	-97.33	406.13	7.12	-90.21
CSC1=CC=CC=C1CC(C)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087656	0	50	0.0	-75.09	406.18	12.63	-62.46
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(Cl)=CC4=C3OCC4)=C2)C=C1	REAL300018087657	0	45	0.0	-80.01	393.17	10.42	-69.59
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC(Cl)=CC4=C3OCC4)=C2)C=C1	REAL300018087657	1	44	-1.0	-63.81	390.08	9.06	-54.75
CC(C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)CC1=CC=CC=C1	REAL300018087658	0	49	0.0	-83.43	397.45	12.12	-71.31
CC1(C)CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018087659	0	46	0.0	-78.00	363.43	10.06	-67.94
CN1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C2CCCCC2)=N1	REAL300018087660	0	56	0.0	-86.58	447.51	11.61	-74.97
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CN(CC4=CC=CN=C4)N=N3)=C2)C=C1	REAL300018087661	0	47	-1.0	-76.27	410.52	7.28	-68.99
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN(CC4=CC=CN=C4)N=N3)=C2)C=C1	REAL300018087661	1	48	0.0	-96.78	413.67	8.65	-88.13
CCC1CCCC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018087662	0	52	0.0	-80.56	400.75	11.67	-68.89
COC1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018087663	0	47	0.0	-81.44	372.08	8.47	-72.97
CC1CCCCC1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087664	0	49	0.0	-80.52	378.72	10.88	-69.64
CC(C)C1=CN=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018087665	0	44	-1.0	-60.57	386.08	8.06	-52.51
CC(C)C1=CN=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018087665	1	45	0.0	-79.16	389.24	9.42	-69.74
CC1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C)C1	REAL300018087666	0	49	0.0	-78.68	371.25	10.95	-67.73
CC1CCCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1C	REAL300018087667	0	49	0.0	-77.23	367.02	10.38	-66.85
CC1CC(C)(C)CCC1[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087668	0	52	0.0	-77.49	388.01	11.10	-66.39
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC=CC3=CC=C(F)C=C3F)=C2)C=C1	REAL300018087669	0	44	0.0	-85.40	383.64	11.47	-73.93
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3CC4CCC3C4)=C2)C=C1	REAL300018087670	0	47	0.0	-81.84	365.57	10.71	-71.13
CC[NH+]1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018087671	0	49	1.0	-131.46	376.28	9.97	-121.49
CCN1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018087671	1	48	0.0	-80.23	373.83	7.72	-72.51
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCC4=CC=CC=C4C3)=C2)C=C1	REAL300018087672	0	47	0.0	-83.56	378.02	11.61	-71.95
CCCCCC(CCCCC)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087673	0	60	0.0	-79.43	459.42	13.67	-65.76
COC1=CC=C2CCC([NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)CC2=C1	REAL300018087674	0	51	0.0	-83.91	407.51	10.90	-73.01
CC1(C)CCCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018087675	0	49	0.0	-79.14	373.54	10.34	-68.80
CCC(CC1=CC=CS1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087676	0	46	0.0	-82.26	384.27	11.13	-71.13
CCC(CC1=CC=C(C)C=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087677	0	52	0.0	-82.49	415.04	12.69	-69.80
CCCC(CCC1=CC=CC=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087678	0	55	0.0	-82.91	433.34	13.57	-69.34
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCCOCC3)=C2)C=C1	REAL300018087679	0	44	0.0	-82.23	342.46	7.51	-74.72
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=C(Br)C=CS3)=C2)C=C1	REAL300018087680	0	37	0.0	-76.33	350.36	9.70	-66.63
O=C([O-])C1=NN(C2=CC=CC(CNCC3=C(Br)C=CS3)=C2)C=C1	REAL300018087680	1	36	-1.0	-57.22	347.20	8.34	-48.88
CC(C)CCC(C)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087681	0	48	0.0	-77.62	376.85	10.48	-67.14
CC(CCC1=CC=C2OCOC2=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087682	0	52	0.0	-89.22	423.71	10.86	-78.36
CC(CCC1=CC=C(O)C=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087683	0	50	0.0	-85.84	408.66	9.34	-76.50
COC1=CC=C(CC(C)[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1OC	REAL300018087684	0	54	0.0	-91.32	434.22	10.63	-80.69
COC1=CC=C(CCC(C)[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018087685	0	53	0.0	-85.02	427.14	11.49	-73.53
CC(CCC1=CC=CO1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087686	0	46	0.0	-83.64	378.45	10.32	-73.32
CC(CC1=CC=C(F)C=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087687	0	46	0.0	-88.69	381.89	11.49	-77.20
CC(CCN1C=CC=N1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087688	0	46	0.0	-82.13	378.63	9.40	-72.73
CC(CC1=CC=C(Cl)C=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087689	0	46	0.0	-87.10	392.21	11.94	-75.16
COCCC(C)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087690	0	43	0.0	-79.79	349.96	7.47	-72.32
CC(CN1C=CC=N1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087691	0	43	0.0	-85.08	359.21	8.80	-76.28
CC(CCC1=CC=C(F)C=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087692	0	49	0.0	-83.69	404.05	12.27	-71.42
CC(CC1CCOCC1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087693	0	50	0.0	-81.64	387.62	9.00	-72.64
CC(CCC1CCCCC1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087694	0	55	0.0	-78.21	418.42	12.37	-65.84
CC(CCC1=CC=CC=C1F)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087695	0	49	0.0	-81.59	403.21	12.24	-69.35
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCCC3CC3=CC=CC=C3)=C2)C=C1	REAL300018087696	0	53	0.0	-81.83	415.89	13.50	-68.33
CC1=CC=C(C2CCCC2[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018087697	0	53	0.0	-78.31	420.30	13.04	-65.27
CC(CC1CCCC1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087698	0	49	0.0	-78.47	380.10	11.00	-67.47
CC(C)C1=CC=C(CC[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018087699	0	52	0.0	-82.65	422.41	12.78	-69.87
CC(CC1CCOC1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087700	0	47	0.0	-81.99	370.05	8.42	-73.57
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCC(C(F)(F)F)CC3)=C2)C=C1	REAL300018087701	0	46	0.0	-84.50	377.00	10.39	-74.11
CC1=CN2C=C(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)N=C2C=C1	REAL300018087702	0	46	0.0	-79.38	389.10	11.24	-68.14
CC1=CN2C=C(CNCC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)N=C2C=C1	REAL300018087702	1	45	-1.0	-64.66	385.95	9.87	-54.79
CC(CCC(C)(C)C)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087703	0	51	0.0	-78.02	393.02	10.87	-67.15
CN1N=NC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018087704	0	37	-1.0	-64.70	329.19	4.48	-60.22
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C4OC=CC4=C3)=C2)C=C1	REAL300018087705	0	43	0.0	-88.38	368.06	10.40	-77.98
CN(C)CC1=CN=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018087706	0	46	-1.0	-65.45	399.44	5.41	-60.04
C[NH+](C)CC1=CN=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018087706	1	47	0.0	-81.48	401.48	7.97	-73.51
COCC1=CC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=NO1	REAL300018087707	0	42	-1.0	-61.53	368.17	5.92	-55.61
COCC1=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=NO1	REAL300018087707	1	43	0.0	-81.45	371.32	7.28	-74.17
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CCC3=CC=C(Cl)C=C3)=C2)C=C1	REAL300018087708	0	43	0.0	-86.23	378.92	11.37	-74.86
CC1=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N(C)N=C1	REAL300018087709	0	43	0.0	-89.20	361.60	8.25	-80.95
CC(C)N1C=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N=N1	REAL300018087710	0	44	-1.0	-62.25	374.65	6.58	-55.67
CC(C)N1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N=N1	REAL300018087710	1	45	0.0	-81.57	377.80	7.95	-73.62
CN(C)CC1=CC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=NO1	REAL300018087711	0	46	-1.0	-60.64	390.77	5.73	-54.91
C[NH+](C)CC1=CC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=NO1	REAL300018087711	1	47	0.0	-81.82	392.15	8.17	-73.65
CC1=CC=CC=C1N1C=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N=N1	REAL300018087712	0	48	-1.0	-63.38	411.63	9.43	-53.95
CC1=CC=CC=C1N1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N=N1	REAL300018087712	1	49	0.0	-92.28	414.72	10.79	-81.49
CN(C)C1=NC=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087713	0	47	0.0	-79.65	391.09	9.11	-70.54
CN(C)C1=NC=CC=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087713	1	46	-1.0	-59.16	388.76	7.49	-51.67
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=CC=N3)=C2)C=C1	REAL300018087714	0	38	0.0	-82.82	330.43	6.39	-76.43
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CN=CC=N3)=C2)C=C1	REAL300018087714	1	37	-1.0	-62.56	327.22	5.02	-57.54
CCOC1CC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1SC	REAL300018087715	0	48	0.0	-83.50	405.96	9.52	-73.98
COCCOCC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018087716	0	54	0.0	-86.87	451.22	10.03	-76.84
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCN(C4=CC=[NH+]C=C4)CC3)=C2)C=C1	REAL300018087717	0	52	1.0	-119.63	406.53	9.09	-110.54
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(C4CCCC4)C=C3)=C2)C=C1	REAL300018087718	0	53	0.0	-82.25	424.85	13.28	-68.97
COC1=CC=C(F)C=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087719	0	44	0.0	-81.09	375.27	9.50	-71.59
COC1=CC=C(F)C=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087719	1	43	-1.0	-61.84	372.41	8.12	-53.72
CC1(C2=CC=CC=C2)CC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018087720	0	50	0.0	-79.72	397.20	12.57	-67.15
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN(CC(F)F)N=C3)=C2)C=C1	REAL300018087721	0	43	0.0	-93.14	376.93	9.07	-84.07
CN1N=CC=C1C1=CC=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087722	0	50	0.0	-76.30	415.27	10.97	-65.33
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(C4CCC4)C=C3)=C2)C=C1	REAL300018087723	0	50	0.0	-82.33	406.44	12.65	-69.68
CC1=NOC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087724	0	39	0.0	-89.88	336.61	8.10	-81.78
CC1=NOC=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087724	1	38	-1.0	-61.48	333.68	6.72	-54.76
CC1=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=CS1	REAL300018087725	0	40	0.0	-82.62	347.89	9.79	-72.83
CS(=O)(=O)CC1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018087726	0	52	0.0	-93.74	418.51	7.75	-85.99
CC1=CN=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018087727	0	38	-1.0	-60.69	344.22	6.64	-54.05
CC1=CN=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018087727	1	39	0.0	-79.34	347.38	8.01	-71.33
COCC1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018087728	0	50	0.0	-82.42	393.41	9.18	-73.24
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C4CCCC4=N3)=C2)C=C1	REAL300018087729	0	46	0.0	-78.41	381.21	10.11	-68.30
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=C4CCCC4=N3)=C2)C=C1	REAL300018087729	1	45	-1.0	-64.71	378.00	8.74	-55.97
CC1=CC=CC=C1C1=CC=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087730	0	53	0.0	-83.50	429.81	13.89	-69.61
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=NN3C3CCCC3)=C2)C=C1	REAL300018087731	0	50	0.0	-90.95	406.87	10.57	-80.38
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=NN3C3CCCC3)=C2)C=C1	REAL300018087731	1	49	-1.0	-59.26	403.68	9.19	-50.07
CCN1N=CC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018087732	0	41	-1.0	-66.69	356.19	5.75	-60.94
CCN1N=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018087732	1	42	0.0	-86.80	359.35	7.09	-79.71
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(C4CC4)C=C3)=C2)C=C1	REAL300018087733	0	47	0.0	-82.88	389.90	12.17	-70.71
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCN(C4CC4)CC3)=C2)C=C1	REAL300018087734	0	49	0.0	-78.66	381.27	8.31	-70.35
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC[NH+](C4CC4)CC3)=C2)C=C1	REAL300018087734	1	50	1.0	-131.32	383.47	10.51	-120.81
CC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N=N1	REAL300018087735	0	41	0.0	-82.38	352.25	7.78	-74.60
CC1=CC=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N=N1	REAL300018087735	1	40	-1.0	-68.48	349.04	6.41	-62.07
CC1=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CC=C1C(F)(F)F	REAL300018087736	0	46	0.0	-89.98	395.10	11.58	-78.40
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=NN3C3=CC=CC=C3)=C2)C=C1	REAL300018087737	0	46	0.0	-92.11	390.98	9.69	-82.42
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CN=NN3C3=CC=CC=C3)=C2)C=C1	REAL300018087737	1	45	-1.0	-65.49	386.80	9.19	-56.30
CCC1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1O	REAL300018087738	0	47	0.0	-79.48	392.03	8.79	-70.69
CCCCOC1=CC=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087739	0	53	0.0	-76.18	433.68	11.94	-64.24
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C4OCCOC4=C3)=C2)C=C1	REAL300018087740	0	46	0.0	-86.75	385.18	9.23	-77.52
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC(Br)=C3)=C2)C=C1	REAL300018087741	0	40	0.0	-83.83	361.97	10.68	-73.15
COC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1OC	REAL300018087742	0	48	0.0	-89.60	399.43	9.26	-80.34
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC=C3C(F)(F)F)=C2)C=C1	REAL300018087743	0	43	0.0	-82.11	369.21	11.15	-70.96
CCOC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1OC	REAL300018087744	0	51	0.0	-89.45	421.28	10.18	-79.27
CC1=CC=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087745	0	43	0.0	-81.54	355.51	10.69	-70.85
CCC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018087746	0	46	0.0	-82.34	383.56	11.51	-70.83
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(C4=CC=C(F)C=C4)O3)=C2)C=C1	REAL300018087747	0	47	0.0	-88.68	407.33	12.02	-76.66
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=C(C4=CC=C(F)C=C4)O3)=C2)C=C1	REAL300018087747	1	46	-1.0	-61.60	404.23	10.66	-50.94
CC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1C	REAL300018087748	0	46	0.0	-82.26	379.09	11.27	-70.99
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(Br)=CS3)=C2)C=C1	REAL300018087749	0	37	0.0	-84.03	352.43	9.80	-74.23
CN1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018087750	0	40	0.0	-83.86	343.55	7.87	-75.99
CC1=NN(C)C(Cl)=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087751	0	43	0.0	-81.28	378.83	8.70	-72.58
CC1=NN(C)C(Cl)=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087751	1	42	-1.0	-62.00	375.67	7.35	-54.65
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(N4C=CC=N4)C=C3)=C2)C=C1	REAL300018087752	0	47	0.0	-89.48	399.04	11.27	-78.21
CCOC1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018087753	0	47	0.0	-82.35	392.03	10.29	-72.06
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC4=C3OCO4)=C2)C=C1	REAL300018087754	0	43	0.0	-80.28	366.69	8.72	-71.56
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=CC4=C3OCO4)=C2)C=C1	REAL300018087754	1	42	-1.0	-64.83	363.59	7.36	-57.47
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCCCCCC3)=C2)C=C1	REAL300018087755	0	49	0.0	-78.04	361.30	10.29	-67.75
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CSN=N3)=C2)C=C1	REAL300018087756	0	34	-1.0	-70.08	316.16	5.09	-64.99
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3CC=CCC3)=C2)C=C1	REAL300018087757	0	44	0.0	-82.33	354.04	10.32	-72.01
CCC(CC)C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087758	0	45	0.0	-79.23	356.30	9.79	-69.44
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3CCCCC3)=C2)C=C1	REAL300018087759	0	46	0.0	-80.96	361.68	10.41	-70.55
COC1=NC2=CC=CC=C2C=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087760	0	49	0.0	-82.43	411.64	9.08	-73.35
COC1=NC2=CC=CC=C2C=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087760	1	48	-1.0	-65.50	408.45	7.70	-57.80
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(F)C(Cl)=C3)=C2)C=C1	REAL300018087761	0	40	0.0	-92.80	363.27	10.63	-82.17
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(F)C(C(F)(F)F)=C3)=C2)C=C1	REAL300018087762	0	43	0.0	-96.51	385.00	11.12	-85.39
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(Cl)=CC=C3Cl)=C2)C=C1	REAL300018087763	0	40	0.0	-82.83	370.16	11.02	-71.81
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC(Cl)=CC=C3Cl)=C2)C=C1	REAL300018087763	1	39	-1.0	-61.99	368.71	9.64	-52.35
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(F)C=C3C(F)(F)F)=C2)C=C1	REAL300018087764	0	43	0.0	-85.87	375.68	11.21	-74.66
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(F)=CC(C(F)(F)F)=C3)=C2)C=C1	REAL300018087765	0	43	0.0	-92.11	385.87	11.13	-80.98
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(Cl)=CC=C3F)=C2)C=C1	REAL300018087766	0	40	0.0	-84.14	363.03	10.61	-73.53
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC(Cl)=CC=C3F)=C2)C=C1	REAL300018087766	1	39	-1.0	-63.50	359.88	9.24	-54.26
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(F)=CC(F)=C3)=C2)C=C1	REAL300018087767	0	40	0.0	-90.05	353.50	10.20	-79.85
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC(C4=CC=CC=N4)=C3)=C2)C=C1	REAL300018087768	0	49	0.0	-81.95	412.34	11.95	-70.00
CC1=NN(C(C)(C)C)C(C)=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087769	0	55	0.0	-87.17	434.67	10.61	-76.56
CC1=NN(C)C=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087770	0	43	0.0	-85.11	363.15	8.46	-76.65
CCC(C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1=CC=CC=C1	REAL300018087771	0	49	0.0	-83.94	396.22	12.01	-71.93
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC=CC3=CC=C(F)C=C3)=C2)C=C1	REAL300018087772	0	44	0.0	-87.40	378.19	11.44	-75.96
CCN1N=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087773	0	43	0.0	-87.10	358.39	8.59	-78.51
CCN1N=CC=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087773	1	42	-1.0	-59.88	355.25	7.23	-52.65
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NC=CC=C3C(F)(F)F)=C2)C=C1	REAL300018087774	0	42	0.0	-74.86	364.65	9.14	-65.72
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NC=CC=C3C(F)(F)F)=C2)C=C1	REAL300018087774	1	41	-1.0	-63.25	361.58	7.78	-55.47
COC1=CC=C2OC(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=CC2=C1	REAL300018087775	0	47	0.0	-89.52	398.03	9.87	-79.65
CC1=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C2=CC=CC=C2O1	REAL300018087776	0	46	0.0	-87.43	388.96	11.20	-76.23
CN1C=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018087777	0	41	0.0	-80.29	348.09	9.73	-70.56
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=COC4=CC=CC=C34)=C2)C=C1	REAL300018087778	0	43	0.0	-86.87	368.65	10.45	-76.42
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C4C=NC=CN34)=C2)C=C1	REAL300018087779	0	42	0.0	-94.66	362.39	8.75	-85.91
CC1=CN2C(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=CN=C2C=C1	REAL300018087780	0	46	0.0	-92.00	388.96	11.16	-80.84
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C4C=CSC4=C3)=C2)C=C1	REAL300018087781	0	42	0.0	-90.98	372.55	9.55	-81.43
CN1C2=CC(Cl)=CC=C2N=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087782	0	46	0.0	-94.22	403.88	10.92	-83.30
CN1C2=CC(Cl)=CC=C2N=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087782	1	45	-1.0	-70.28	400.72	9.58	-60.70
CC1=CC(Cl)=CC(C)=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087783	0	46	0.0	-85.60	390.63	11.64	-73.96
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CC1=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C(C)O1	REAL300018087787	0	43	0.0	-83.56	362.51	9.68	-73.88
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CC1CCC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018087789	0	49	0.0	-81.41	375.49	10.80	-70.61
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CC1(C)CCC2=C(C1)SC(CNCC1=CC=CC(N3C=CC(C(=O)[O-])=N3)=C1)=N2	REAL300018087790	1	51	-1.0	-61.26	421.81	9.36	-51.90
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CCCC(CCC)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087792	0	48	0.0	-77.16	377.14	10.54	-66.62
CC1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1C	REAL300018087793	0	49	0.0	-78.17	367.17	10.19	-67.98
CC1=CC(Cl)=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087794	0	43	0.0	-85.73	372.29	11.21	-74.52
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CCSC1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018087799	0	47	0.0	-82.15	402.36	11.92	-70.23
CC(C)(C)CC[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087800	0	45	0.0	-79.76	357.56	9.49	-70.27
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CCCC1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018087802	0	49	0.0	-82.45	405.06	12.28	-70.17
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CCC(COC)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087805	0	43	0.0	-73.49	348.08	7.62	-65.87
CCCCC(COC)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087806	0	49	0.0	-79.13	390.75	9.18	-69.95
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CC(C)OC1CC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018087808	0	47	0.0	-77.27	383.13	9.04	-68.23
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CC1(C2=CC=CC=C2)CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018087810	0	53	0.0	-82.28	416.40	12.76	-69.52
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CC(CC1=CC=CC=C1F)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087813	0	46	0.0	-81.71	382.06	11.42	-70.29
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CC(CC[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1=CC=CC=C1	REAL300018087815	0	49	0.0	-83.77	398.02	11.98	-71.79
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CC(C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1=CC=CC(Cl)=C1	REAL300018087819	0	46	0.0	-86.45	393.42	11.89	-74.56
CC(C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1=CC=C(F)C=C1	REAL300018087820	0	46	0.0	-86.97	383.09	11.44	-75.53
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CC(C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1=CC=CC=C1	REAL300018087823	0	46	0.0	-82.89	376.69	11.38	-71.51
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O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=C(Br)O3)=C2)C=C1	REAL300018087824	1	36	-1.0	-57.70	340.03	7.57	-50.13
CC1=CC(C(F)(F)F)=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087825	0	46	0.0	-88.65	394.31	11.69	-76.96
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COC1=CC=C2N=C(CNCC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)SC2=C1	REAL300018087827	1	45	-1.0	-67.00	399.23	7.53	-59.47
CCC1=CC=CC(Cl)=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087828	0	46	0.0	-74.65	390.27	11.73	-62.92
CCC1=CC=CC(Cl)=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087828	1	45	-1.0	-56.87	388.18	10.33	-46.54
CC([NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1CCCCC1	REAL300018087829	0	49	0.0	-77.46	371.53	10.71	-66.75
COC1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018087830	0	43	0.0	-87.04	367.84	6.73	-80.31
COC1=CC=CC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018087830	1	42	-1.0	-60.90	364.75	5.37	-55.53
CC(C)(C)N1C=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N=N1	REAL300018087831	0	47	-1.0	-62.36	394.35	7.15	-55.21
CC(C)(C)N1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N=N1	REAL300018087831	1	48	0.0	-81.25	397.51	8.52	-72.73
CCN(C)C1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018087832	0	50	0.0	-86.61	411.13	10.85	-75.76
COCCN(C)C1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018087833	0	54	0.0	-86.51	442.50	10.04	-76.47
CC(C)N(C)C1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018087834	0	53	0.0	-86.61	427.41	11.34	-75.27
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(OCC4CC4)C=C3)=C2)C=C1	REAL300018087835	0	51	0.0	-84.86	423.71	11.87	-72.99
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NC=CN3C3=CC=CC=C3)=C2)C=C1	REAL300018087836	0	46	-1.0	-60.92	393.68	10.90	-50.02
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NC=CN3C3=CC=CC=C3)=C2)C=C1	REAL300018087836	1	47	0.0	-78.11	398.20	11.74	-66.37
CC(C)=CCCC(C)CC[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087837	0	55	0.0	-80.68	433.33	12.54	-68.14
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=C(C4=CC=CC=C4)C=NN3)=C2)C=C1	REAL300018087838	0	47	0.0	-89.95	398.81	9.99	-79.96
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NNC=C3C3=CC=CC=C3)=C2)C=C1	REAL300018087838	1	47	0.0	-81.18	399.14	10.02	-71.16
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NNC=C3C3=CC=CC=C3)=C2)C=C1	REAL300018087838	1	46	-1.0	-63.85	396.20	8.67	-55.18
C#CC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018087839	0	42	0.0	-87.36	367.94	11.26	-76.10
CC(C)C1CC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CS1	REAL300018087840	0	47	0.0	-87.99	376.47	10.46	-77.53
COC1=CC=C(CCC(C)[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1O	REAL300018087841	0	54	0.0	-84.18	437.96	9.34	-74.84
CC1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018087842	0	46	0.0	-79.18	360.46	10.08	-69.10
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CC([NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1=CC=CC=N1	REAL300018087844	0	42	0.0	-75.75	351.68	9.04	-66.71
CC(NCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1=CC=CC=N1	REAL300018087844	1	41	-1.0	-63.90	350.22	7.83	-56.07
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCN(CC4=CC=CC=C4)CC3)=C2)C=C1	REAL300018087845	0	55	0.0	-78.52	432.73	10.65	-67.87
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CC(C)(C)C1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018087846	0	55	0.0	-78.20	408.36	11.45	-66.75
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CCCC1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018087850	0	52	0.0	-79.31	400.19	11.48	-67.83
CC1CCCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018087851	0	46	0.0	-79.23	360.41	10.07	-69.16
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O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCCCC3C3=CC=CC=C3)=C2)C=C1	REAL300018087853	0	53	0.0	-75.49	414.85	12.88	-62.61
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC4CCC3C4)=C2)C=C1	REAL300018087854	0	44	0.0	-77.05	343.55	9.92	-67.13
CCCCCCC1CCCC1[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087855	0	58	0.0	-77.90	449.13	13.34	-64.56
CC1OCCC1[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087856	0	41	0.0	-77.59	329.64	7.42	-70.17
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O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCN(C4=CC=CC=C4)CC3)=C2)C=C1	REAL300018087858	0	52	0.0	-84.09	408.11	10.40	-73.69
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCCSC3)=C2)C=C1	REAL300018087859	0	41	0.0	-80.13	339.59	9.21	-70.92
CC1(C)CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018087860	0	49	0.0	-78.35	373.54	10.35	-68.00
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CC1(C2=CC=CC=C2)CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018087862	0	56	0.0	-87.31	419.31	13.25	-74.06
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC(Cl)=C3[O-])=C2)C=C1	REAL300018087863	0	40	-1.0	-99.22	361.76	8.67	-90.55
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(Cl)=CC(F)=C3[O-])=C2)C=C1	REAL300018087864	0	40	-1.0	-101.51	369.77	8.61	-92.90
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC4CC3C3CCCC43)=C2)C=C1	REAL300018087865	0	51	0.0	-80.70	376.63	11.33	-69.37
CC1CC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CCO1	REAL300018087866	0	44	0.0	-79.69	351.89	7.84	-71.85
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NN(C(F)F)C=C3)=C2)C=C1	REAL300018087867	0	39	-1.0	-59.93	353.81	6.61	-53.32
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NN(C(F)F)C=C3)=C2)C=C1	REAL300018087867	1	40	0.0	-88.27	356.15	7.92	-80.35
CC1=CC=C(F)C=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087868	0	43	0.0	-83.48	361.97	10.77	-72.71
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(F)=CC=C3O)=C2)C=C1	REAL300018087869	0	41	0.0	-84.41	356.80	7.35	-77.06
CCC1=NOC(C2CCC([NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)CC2)=N1	REAL300018087870	0	54	0.0	-88.58	433.42	9.25	-79.33
CC(C)C1CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CCO1	REAL300018087871	0	53	0.0	-84.88	411.80	10.13	-74.75
CCC1CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CCO1	REAL300018087872	0	50	0.0	-84.73	394.79	9.60	-75.13
CC1=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CC=C1Cl	REAL300018087873	0	43	0.0	-86.53	376.20	11.16	-75.37
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(OC4=CC=CC=C4)O3)=C2)C=C1	REAL300018087874	0	48	0.0	-88.90	407.44	11.83	-77.07
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=C(OC4=CC=CC=C4)O3)=C2)C=C1	REAL300018087874	1	47	-1.0	-66.39	404.29	10.47	-55.92
CC(C)[NH+]1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018087875	0	52	1.0	-131.18	392.95	10.50	-120.68
CC(C)[NH+]1CCC(NCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018087875	1	51	0.0	-72.81	391.60	9.30	-63.51
CC(C)N1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018087875	1	51	0.0	-80.07	387.50	8.05	-72.02
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCN(CC(F)(F)F)CC3)=C2)C=C1	REAL300018087876	0	48	0.0	-84.48	391.56	8.27	-76.21
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCN(C4=CC=CC=N4)CC3)=C2)C=C1	REAL300018087877	0	51	0.0	-84.04	405.78	9.81	-74.23
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC[NH+](C4CCCCC4)CC3)=C2)C=C1	REAL300018087878	0	59	1.0	-134.83	430.92	12.10	-122.73
O=C([O-])C1=NN(C2=CC=CC(CNC3CC[NH+](C4CCCCC4)CC3)=C2)C=C1	REAL300018087878	1	58	0.0	-80.07	433.16	11.15	-68.92
CC1CCCC([NH+]2CCC([NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)CC2)C1	REAL300018087879	0	62	1.0	-139.86	448.32	12.72	-127.14
CC1CCCC([NH+]2CCC(NCC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)CC2)C1	REAL300018087879	1	61	0.0	-80.39	446.95	11.53	-68.86
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCN(CCC(F)(F)F)CC3)=C2)C=C1	REAL300018087880	0	51	0.0	-82.68	413.46	8.87	-73.81
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(SC(F)F)C=C3)=C2)C=C1	REAL300018087881	0	44	0.0	-88.04	390.50	11.33	-76.71
COC1=CC(C)=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C)=N1	REAL300018087882	0	49	0.0	-89.12	401.53	7.82	-81.30
CC(CCC1=CC=CC=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087883	0	49	0.0	-80.14	397.69	12.20	-67.94
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC(C4=CC=CC=C4)C3)=C2)C=C1	REAL300018087884	0	47	0.0	-83.83	383.55	11.87	-71.96
CC1=CC=C(C2CC([NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)C2)C=C1	REAL300018087885	0	50	0.0	-83.78	404.88	12.53	-71.25
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC(C4=CC=CC(F)=C4)C3)=C2)C=C1	REAL300018087886	0	47	0.0	-87.00	390.94	11.93	-75.07
CC1=CC=CC=C1C1CC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018087887	0	50	0.0	-82.30	401.35	12.37	-69.93
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC(C4=CC=CC=C4F)C3)=C2)C=C1	REAL300018087888	0	47	0.0	-86.43	388.56	11.89	-74.54
CCOC1CC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C12CCC2	REAL300018087889	0	51	0.0	-81.97	407.93	10.46	-71.51
CCOC1CC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018087890	0	44	0.0	-77.44	362.78	8.31	-69.13
CC(C)CN1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018087891	0	49	0.0	-86.80	401.90	10.32	-76.48
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCN(CC(F)F)CC3)=C2)C=C1	REAL300018087892	0	48	0.0	-83.03	385.00	8.10	-74.93
COC1=CC=CC2=C1CCC([NH2+]CC1=CC=CC(N3C=CC(C(=O)[O-])=N3)=C1)C2	REAL300018087893	0	51	0.0	-84.80	406.20	10.98	-73.82
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CCCC3CCCCC3)=C2)C=C1	REAL300018087894	0	52	0.0	-80.52	404.46	11.79	-68.73
COC1(CC(C)[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CCC1	REAL300018087895	0	50	0.0	-71.82	383.15	9.69	-62.13
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3CC4=CC=CC=C4C3)=C2)C=C1	REAL300018087896	0	47	0.0	-86.43	382.85	11.94	-74.49
CC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1Cl	REAL300018087897	0	43	0.0	-83.66	376.14	11.17	-72.49
COC1=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CC=C1C	REAL300018087898	0	47	0.0	-85.18	390.25	10.11	-75.07
CC(O)C1=NC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018087899	0	43	0.0	-85.89	379.61	5.48	-80.41
CC(O)C1=NC=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018087899	1	42	-1.0	-62.10	376.45	4.11	-57.99
C=CN1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018087900	0	41	0.0	-89.66	355.28	9.07	-80.59
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(Cl)=CS3)=C2)C=C1	REAL300018087901	0	37	0.0	-84.22	347.84	9.69	-74.53
CC(C)(C)C1=CC=C(CC[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018087902	0	55	0.0	-82.42	438.39	13.18	-69.24
CCOC1=C(Cl)C=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087903	0	47	0.0	-86.67	408.12	11.01	-75.66
CCOC1=C(Cl)C=CC=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087903	1	46	-1.0	-63.07	405.17	9.59	-53.48
CN1N=CC(Br)=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087904	0	39	-1.0	-60.29	359.51	6.87	-53.42
CN1N=CC(Br)=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087904	1	40	0.0	-83.38	362.67	8.23	-75.15
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=C(Cl)C=CS3)=C2)C=C1	REAL300018087905	0	37	0.0	-76.55	346.19	9.62	-66.93
O=C([O-])C1=NN(C2=CC=CC(CNCC3=C(Cl)C=CS3)=C2)C=C1	REAL300018087905	1	36	-1.0	-57.33	343.03	8.25	-49.08
CCOC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1F	REAL300018087906	0	47	0.0	-92.92	398.26	10.37	-82.55
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C(C4=CC=CO4)S3)=C2)C=C1	REAL300018087907	0	43	0.0	-87.63	388.53	9.17	-78.46
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC4=CC=CC=C4N3)=C2)C=C1	REAL300018087908	0	44	0.0	-87.18	372.56	10.01	-77.17
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=NN3C3=CC=CC=C3)=C2)C=C1	REAL300018087909	0	47	0.0	-88.59	396.85	10.97	-77.62
CC(C)(C)C1=CN=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018087910	0	47	-1.0	-65.66	403.92	8.50	-57.16
CC(C)(C)C1=CN=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018087910	1	48	0.0	-83.37	407.07	9.86	-73.51
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3(C4=CC=CC=C4)CCOC3)=C2)C=C1	REAL300018087911	0	51	0.0	-81.33	403.26	10.64	-70.69
CSC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018087912	0	41	0.0	-82.90	374.25	10.39	-72.51
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(OCCCCl)C=C3)=C2)C=C1	REAL300018087913	0	50	0.0	-85.76	430.69	11.72	-74.04
CN1C=C(C2=CC=C(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)C=C2)C=N1	REAL300018087914	0	50	0.0	-87.48	420.80	11.35	-76.13
CC1COCCC1[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087915	0	44	0.0	-82.23	343.99	7.77	-74.46
CC(C)C(C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1=CC=CC=C1	REAL300018087916	0	52	0.0	-78.86	414.85	12.42	-66.44
CC([NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1CCOCC1	REAL300018087917	0	47	0.0	-82.90	362.34	8.28	-74.62
CC([NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1CCOC1	REAL300018087918	0	44	0.0	-83.90	344.88	7.48	-76.42
CC([NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1CCS(=O)(=O)CC1	REAL300018087919	0	49	0.0	-100.34	390.87	6.80	-93.54
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=NN3C3=CC=C(F)C=C3)=C2)C=C1	REAL300018087920	0	47	0.0	-93.75	403.30	11.04	-82.71
CC1=CC=CC=C1N1N=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087921	0	50	0.0	-87.58	415.99	11.89	-75.69
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3CCC(C4=CC=CC=C4)CC3)=C2)C=C1	REAL300018087922	0	56	0.0	-84.23	438.94	13.85	-70.38
CC(C)CC(C)C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087923	0	48	0.0	-79.04	376.99	10.43	-68.61
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CCC3CCCCCC3)=C2)C=C1	REAL300018087924	0	52	0.0	-80.95	394.13	11.42	-69.53
CC1=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)NN=C1	REAL300018087925	0	40	0.0	-88.56	339.71	7.10	-81.46
CC1=CNN=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087925	1	39	-1.0	-67.61	337.29	5.71	-61.90
CC1=CNN=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087925	1	40	0.0	-83.53	340.44	7.07	-76.46
CC1=NN(C(C)C)C=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087926	0	49	0.0	-84.05	404.10	9.78	-74.27
CC1=CC=CN=C1C1CCCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018087927	0	55	0.0	-83.11	425.33	12.00	-71.11
CN1C(Cl)=CN=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087928	0	39	-1.0	-59.62	354.54	7.45	-52.17
CN1C(Cl)=CN=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087928	1	40	0.0	-83.62	357.69	8.82	-74.80
COC1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1F	REAL300018087929	0	44	0.0	-79.04	375.55	9.39	-69.65
COC1=CC=CC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1F	REAL300018087929	1	43	-1.0	-60.13	372.41	8.04	-52.09
CCC1=CC(OC)=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087930	0	50	0.0	-85.67	403.69	10.65	-75.02
CSC1(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018087931	0	41	0.0	-77.15	353.96	9.63	-67.52
CSC1(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CCC1	REAL300018087932	0	44	0.0	-77.71	364.18	10.13	-67.58
CN1C=C(C2=CC=C(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)S2)C=N1	REAL300018087933	0	47	0.0	-87.33	414.63	10.75	-76.58
COC1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1OC	REAL300018087934	0	48	0.0	-86.00	399.46	9.33	-76.67
COC1=CC=CC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1OC	REAL300018087934	1	47	-1.0	-65.36	396.55	7.96	-57.40
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CNN=C3C3=CC=CN=C3)=C2)C=C1	REAL300018087935	0	46	0.0	-86.21	391.61	8.17	-78.04
CN1C=CN=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087936	0	39	-1.0	-60.78	338.09	7.09	-53.69
CN1C=CN=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087936	1	40	0.0	-89.63	341.19	8.44	-81.19
CC1=NNC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087937	0	40	0.0	-85.15	340.17	7.15	-78.00
CC1=NN(C)C2=NC=C(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)C=C12	REAL300018087938	0	48	0.0	-97.05	407.00	9.80	-87.25
CCN1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018087939	0	43	0.0	-87.56	365.02	8.73	-78.83
CN1C=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N=N1	REAL300018087940	0	38	-1.0	-63.10	334.39	5.21	-57.89
CN1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N=N1	REAL300018087940	1	39	0.0	-83.00	337.55	6.58	-76.42
CN1C=NC2=CC(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=CC=C21	REAL300018087941	0	46	0.0	-86.04	389.07	11.41	-74.63
CN(C)C1=NC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018087942	0	46	0.0	-89.23	386.41	10.65	-78.58
CN(C)C1=NC=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018087942	1	45	-1.0	-62.07	383.25	9.29	-52.78
CC1=CC=C(O)C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018087943	0	43	0.0	-78.36	366.99	6.07	-72.29
CC1=CN=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087944	0	42	0.0	-87.30	350.81	8.90	-78.40
CN1N=NC2=CC(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=CC=C21	REAL300018087945	0	45	0.0	-99.23	384.72	8.52	-90.71
CC(C)N1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018087946	0	46	0.0	-86.96	383.70	9.26	-77.70
CC1=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)OC=C1	REAL300018087947	0	40	0.0	-80.99	342.04	8.83	-72.16
CC1=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)OC=C1	REAL300018087947	1	39	-1.0	-61.48	338.88	7.47	-54.01
CC(C)N1N=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087948	0	46	0.0	-87.64	383.75	9.21	-78.43
CC(C)N1N=CC=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087948	1	45	-1.0	-64.41	380.66	7.84	-56.57
COC1=NC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018087949	0	42	0.0	-84.49	362.70	4.71	-79.78
COC1=NC=CC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018087949	1	41	-1.0	-62.09	359.54	3.35	-58.74
CN1N=NC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087950	0	39	0.0	-97.66	335.48	6.44	-91.22
CN1N=NC=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087950	1	38	-1.0	-64.79	332.32	5.08	-59.71
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC4=NC=CN43)=C2)C=C1	REAL300018087951	0	43	0.0	-97.94	366.00	10.43	-87.51
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C(C4CC4)N=C3)=C2)C=C1	REAL300018087952	0	45	0.0	-90.76	382.73	9.72	-81.04
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CN=C(C4CC4)N=C3)=C2)C=C1	REAL300018087952	1	44	-1.0	-64.43	379.57	8.37	-56.06
COCCN1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018087953	0	47	0.0	-88.29	398.75	7.79	-80.50
CCN1N=C(C)C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018087954	0	44	-1.0	-67.59	376.67	6.30	-61.29
CCN1N=C(C)C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018087954	1	45	0.0	-87.35	379.82	7.66	-79.69
CCN1N=NC(C)=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087955	0	45	0.0	-97.30	377.95	7.84	-89.46
CCN1N=NC(C)=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087955	1	44	-1.0	-64.42	374.86	6.48	-57.94
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CCCCCOC3=CC=CC=C3)=C2)C=C1	REAL300018087956	0	53	0.0	-84.00	435.21	12.00	-72.00
CCC1CCCCC1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087957	0	52	0.0	-80.97	396.74	11.50	-69.47
CC(C)(C)C1CC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CCO1	REAL300018087958	0	53	0.0	-79.96	405.06	9.67	-70.29
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCOC4(CCCC4)C3)=C2)C=C1	REAL300018087959	0	51	0.0	-83.84	389.48	9.47	-74.37
COCC(C)OC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018087960	0	54	0.0	-88.32	442.26	10.26	-78.06
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3CCSC3)=C2)C=C1	REAL300018087961	0	41	0.0	-84.07	344.31	9.42	-74.65
CCCC([NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1CCCC1	REAL300018087962	0	52	0.0	-77.94	394.25	11.48	-66.46
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCN(C4CCOC4)CC3)=C2)C=C1	REAL300018087963	0	53	0.0	-81.40	402.93	6.83	-74.57
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC[NH+](C4CCOC4)CC3)=C2)C=C1	REAL300018087963	1	54	1.0	-138.76	409.67	9.30	-129.46
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(OC4CCOC4)C=C3)=C2)C=C1	REAL300018087964	0	52	0.0	-88.29	426.02	9.71	-78.58
COC1=CC=CC(CC(C)[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018087965	0	49	0.0	-71.95	395.18	9.02	-62.93
CSC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)O1	REAL300018087966	0	41	0.0	-83.54	365.98	9.41	-74.13
CSC1=CC=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)O1	REAL300018087966	1	40	-1.0	-59.39	362.83	8.05	-51.34
CN1C=C(C2=NC(CNCC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=CS2)C=N1	REAL300018087967	0	45	-1.0	-72.40	407.03	7.29	-65.11
CN1C=C(C2=NC(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=CS2)C=N1	REAL300018087967	1	46	0.0	-89.61	410.18	8.65	-80.96
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC(C4CC4)=C3)=C2)C=C1	REAL300018087968	0	47	0.0	-82.94	389.89	12.16	-70.78
CC(C)(C)C1=CSC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018087969	0	47	-1.0	-60.35	403.10	8.42	-51.93
CC(C)(C)C1=CSC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018087969	1	48	0.0	-79.60	406.26	9.78	-69.82
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C(C4CCCC4)S3)=C2)C=C1	REAL300018087970	0	49	0.0	-84.33	412.66	10.71	-73.62
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O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C(C4CC4)S3)=C2)C=C1	REAL300018087972	0	43	0.0	-84.30	378.59	9.71	-74.59
CC(C)CC1=NC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018087973	0	48	0.0	-84.10	408.58	10.25	-73.85
CC(C)C1=NC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018087974	0	45	0.0	-84.29	389.71	9.39	-74.90
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C(C4=CC=CS4)S3)=C2)C=C1	REAL300018087975	0	43	0.0	-85.59	397.63	10.16	-75.43
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C(C4=CSC=C4)S3)=C2)C=C1	REAL300018087976	0	43	0.0	-86.05	396.84	10.04	-76.01
CC1=CC=C(C2=NC=C(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)S2)O1	REAL300018087977	0	46	0.0	-87.34	410.45	9.99	-77.35
COCCC1=NC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018087978	0	46	0.0	-86.37	402.53	7.86	-78.51
COCCC1=NC=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018087978	1	45	-1.0	-62.56	399.38	6.48	-56.08
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN(CC(F)(F)F)N=C3)=C2)C=C1	REAL300018087979	0	43	0.0	-93.28	382.90	9.24	-84.04
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CNN=C3C3=CC=CC=C3F)=C2)C=C1	REAL300018087980	0	47	0.0	-86.93	403.48	10.00	-76.93
COCCOC1=CC=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087981	0	51	0.0	-76.60	424.31	9.61	-66.99
CC1CCCCCC1[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087982	0	49	0.0	-77.08	367.20	10.55	-66.53
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCN(C4=NC=CS4)CC3)=C2)C=C1	REAL300018087983	0	48	0.0	-84.55	396.50	8.52	-76.03
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCN(CC4CCCO4)CC3)=C2)C=C1	REAL300018087984	0	56	0.0	-78.28	430.64	8.03	-70.25
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC[NH+](CC4CCCO4)CC3)=C2)C=C1	REAL300018087984	1	57	1.0	-133.32	432.35	10.38	-122.94
CC1=CSC(N2CCC([NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)CC2)=N1	REAL300018087985	0	51	0.0	-84.81	418.30	9.11	-75.70
CC(C)C1CCCC1[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087986	0	49	0.0	-76.83	377.64	10.80	-66.03
C#CCOC1=CC=CC(Cl)=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087987	0	45	-1.0	-63.08	407.38	9.95	-53.13
C#CCOC1=CC=CC(Cl)=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087987	1	46	0.0	-74.73	410.53	11.31	-63.42
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NC4=C(CCC4)S3)=C2)C=C1	REAL300018087988	0	43	0.0	-84.61	371.37	9.24	-75.37
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NC4=C(CCC4)S3)=C2)C=C1	REAL300018087988	1	42	-1.0	-67.52	368.21	7.88	-59.64
CN1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C2=CC=CS2)=N1	REAL300018087989	0	47	0.0	-79.52	407.36	10.51	-69.01
CN1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C(C)(C)C)=N1	REAL300018087990	0	52	0.0	-85.66	409.74	10.25	-75.41
CC1=CC=C(C2=NN(C)C=C2C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)O1	REAL300018087991	0	50	0.0	-80.90	424.70	10.50	-70.40
COCC(CC1=CC=CC=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087992	0	50	0.0	-78.52	406.94	10.64	-67.88
CN(C)C1=CC=C(F)C=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087993	0	48	0.0	-80.39	398.76	10.17	-70.22
CC(CCC1=CC=C(Cl)S1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087994	0	46	0.0	-84.68	404.91	11.90	-72.78
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C(C4=CC=CN=C4)S3)=C2)C=C1	REAL300018087995	0	45	0.0	-87.32	400.76	9.31	-78.01
CCC(CC1=CC=C(Cl)C=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087996	0	49	0.0	-80.27	401.56	12.34	-67.93
CC(C)(C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1=CC=CC=C1	REAL300018087997	0	49	0.0	-82.33	388.80	11.78	-70.55
COC(C)C(C)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018087998	0	43	0.0	-73.35	346.46	7.62	-65.73
CC1CCCC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018087999	0	49	0.0	-81.20	382.58	11.02	-70.18
CC(C)CC1CCCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018088000	0	55	0.0	-79.88	417.29	11.97	-67.91
CC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1F	REAL300018088302	0	43	0.0	-84.65	367.40	10.78	-73.87
CC1(C)CCCCC1[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088303	0	49	0.0	-76.93	366.89	10.50	-66.43
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(Cl)=CC=C3[N+](=O)[O-])=C2)C=C1	REAL300018088305	0	42	0.0	-78.77	377.16	11.17	-67.60
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC(Cl)=CC=C3[N+](=O)[O-])=C2)C=C1	REAL300018088305	1	41	-1.0	-58.13	375.97	9.98	-48.15
CC(C)=CCCC(C)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088306	0	49	0.0	-78.82	389.82	11.18	-67.64
CC1(C)CC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC(C)(C)C1	REAL300018088307	0	55	0.0	-78.73	410.61	11.38	-67.35
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088308	0	53	0.0	-82.79	429.55	12.26	-70.53
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(C4=CC=CS4)C=C3)=C2)C=C1	REAL300018088309	0	47	0.0	-85.62	408.04	12.68	-72.94
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC4=CC=CC=C4S3)=C2)C=C1	REAL300018088310	0	43	0.0	-86.45	378.06	11.61	-74.84
CC(C)OC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018088311	0	50	0.0	-84.37	409.95	10.91	-73.46
CC1=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CC=C1F	REAL300018088312	0	43	0.0	-87.88	367.46	10.77	-77.11
CC1CCC(C)C([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018088313	0	49	0.0	-79.52	371.05	10.56	-68.96
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=C4NC=CC4=CC=C3)=C2)C=C1	REAL300018088314	0	44	0.0	-84.56	372.09	10.07	-74.49
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CSC([N+](=O)[O-])=C3)=C2)C=C1	REAL300018088315	0	39	0.0	-95.07	360.72	9.87	-85.20
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CSC([N+](=O)[O-])=C3)=C2)C=C1	REAL300018088315	1	38	-1.0	-61.48	357.57	8.51	-52.97
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC=C3N3CCOCC3)=C2)C=C1	REAL300018088316	0	53	0.0	-79.88	425.25	9.64	-70.24
CC1CC(C)CC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018088317	0	49	0.0	-79.20	374.26	10.43	-68.77
CC(C)CC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018088318	0	52	0.0	-82.13	421.82	12.75	-69.38
CC1=CC=C(C2=CC=CC(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=C2)C=C1	REAL300018088319	0	53	0.0	-85.58	436.35	14.15	-71.43
CC1=CC(C)=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088320	0	46	0.0	-82.34	383.49	11.39	-70.95
COC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1[N+](=O)[O-]	REAL300018088321	0	46	0.0	-95.89	396.20	10.80	-85.09
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(Cl)=CC(Cl)=C3)=C2)C=C1	REAL300018088322	0	40	0.0	-88.12	374.14	11.08	-77.04
CC1=CC=CC(C)=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088323	0	46	0.0	-81.50	373.90	11.14	-70.36
CC1=CC=CC=C1C1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088324	0	53	0.0	-84.21	436.74	14.15	-70.06
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC(OC(F)F)=C3)=C2)C=C1	REAL300018088325	0	44	0.0	-87.36	379.93	9.65	-77.71
CCOC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1OCC	REAL300018088326	0	54	0.0	-89.29	443.13	11.10	-78.19
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NC=CS3)=C2)C=C1	REAL300018088327	0	35	-1.0	-65.61	322.36	5.85	-59.76
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NC=CS3)=C2)C=C1	REAL300018088327	1	36	0.0	-83.93	325.52	7.21	-76.72
CC(C)C1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018088328	0	52	0.0	-79.44	395.52	11.19	-68.25
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=CN=C3)=C2)C=C1	REAL300018088329	0	38	0.0	-90.10	330.31	8.07	-82.03
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CN=CN=C3)=C2)C=C1	REAL300018088329	1	37	-1.0	-63.22	327.15	6.72	-56.50
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C4OC(F)(F)OC4=C3)=C2)C=C1	REAL300018088330	0	43	0.0	-92.61	380.34	9.17	-83.44
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=NC4=CC=CC=C34)=C2)C=C1	REAL300018088331	0	45	0.0	-91.71	377.11	10.33	-81.38
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC(OC(F)(F)F)=C3)=C2)C=C1	REAL300018088332	0	44	0.0	-86.29	386.68	9.86	-76.43
CS(=O)(=O)C1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018088333	0	46	0.0	-95.57	401.37	7.59	-87.98
CC(CCOCC1=CC=CC=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088334	0	53	0.0	-82.31	431.72	11.49	-70.82
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC(C4=CC=C(Cl)C=C4)C3)=C2)C=C1	REAL300018088335	0	47	0.0	-85.87	400.29	12.39	-73.48
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCOCC3)=C2)C=C1	REAL300018088336	0	41	0.0	-79.31	330.69	7.07	-72.24
CC(C)CCCC(C)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088337	0	51	0.0	-78.01	398.35	11.26	-66.75
CCCCC(CC)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088338	0	48	0.0	-77.42	373.45	10.54	-66.88
COC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C2=CC=CC=C12	REAL300018088339	0	50	0.0	-88.09	410.06	11.56	-76.53
CCC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018088340	0	43	0.0	-82.26	374.27	10.75	-71.51
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CCCOC3)=C2)C=C1	REAL300018088341	0	42	0.0	-82.94	347.66	7.89	-75.05
CN1C2=CC=CC=C2N=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088342	0	46	0.0	-84.87	387.09	10.40	-74.47
CN1C2=CC=CC=C2N=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088342	1	45	-1.0	-73.29	383.99	9.07	-64.22
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C4OCCC4=C3)=C2)C=C1	REAL300018088343	0	45	0.0	-86.51	376.57	9.90	-76.61
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CSC(Br)=C3)=C2)C=C1	REAL300018088344	0	37	0.0	-84.57	352.33	9.75	-74.82
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(N4CCCC4)N=C3)=C2)C=C1	REAL300018088345	0	51	0.0	-88.70	414.60	9.97	-78.73
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=CS3)=C2)C=C1	REAL300018088346	0	36	0.0	-84.79	325.49	7.32	-77.47
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CN=CS3)=C2)C=C1	REAL300018088346	1	35	-1.0	-63.28	322.34	5.95	-57.33
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=C4C=CNC4=CC=C3)=C2)C=C1	REAL300018088347	0	44	0.0	-81.77	371.86	10.09	-71.68
CN1C=NC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088348	0	40	0.0	-84.82	340.82	9.20	-75.62
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C4C=CNC4=C3)=C2)C=C1	REAL300018088349	0	44	0.0	-86.55	372.05	10.09	-76.46
CC1=NN(C)C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088350	0	43	0.0	-89.95	363.29	8.22	-81.73
CC1=NN(C)C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088350	1	42	-1.0	-65.15	360.14	6.86	-58.29
CC(CC1=CC=CS1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088351	0	43	0.0	-73.49	365.80	10.54	-62.95
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC4=C3OC(F)(F)O4)=C2)C=C1	REAL300018088352	0	43	0.0	-93.41	380.30	9.16	-84.25
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=CC4=C3OC(F)(F)O4)=C2)C=C1	REAL300018088352	1	42	-1.0	-67.95	377.15	7.79	-60.16
CC1=CC(F)=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088353	0	43	0.0	-86.91	361.97	10.77	-76.14
CC1(C)CCC2=CC(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=CC=C2O1	REAL300018088354	0	54	0.0	-86.60	431.37	11.89	-74.71
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088355	0	55	0.0	-79.48	419.86	13.03	-66.45
CN(C)C1=CC=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088356	0	48	0.0	-76.22	393.40	10.09	-66.13
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC(C4=CC=CN=C4)=C3)=C2)C=C1	REAL300018088357	0	49	0.0	-89.35	409.96	11.71	-77.64
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC(C4=CC=NC=C4)=C3)=C2)C=C1	REAL300018088358	0	49	0.0	-89.55	410.15	11.72	-77.83
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CSC=N3)=C2)C=C1	REAL300018088359	0	35	-1.0	-65.78	322.14	5.71	-60.07
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CSC=N3)=C2)C=C1	REAL300018088359	1	36	0.0	-83.29	325.29	7.07	-76.22
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCN(C4=CN=CC=N4)CC3)=C2)C=C1	REAL300018088360	0	50	0.0	-85.90	400.58	7.92	-77.98
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCN(CC4=CC=CC=N4)CC3)=C2)C=C1	REAL300018088361	0	54	0.0	-85.79	427.44	8.61	-77.18
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN(C4=CC=C(F)C=C4)N=C3)=C2)C=C1	REAL300018088362	0	47	0.0	-92.25	405.98	11.35	-80.90
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CN(C4=CC=C(F)C=C4)N=C3)=C2)C=C1	REAL300018088362	1	46	-1.0	-66.14	402.82	9.99	-56.15
CC1=NNC(C)=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088363	0	43	0.0	-84.15	361.16	7.60	-76.55
CC(C)(C)N1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018088364	0	49	0.0	-86.64	403.50	9.89	-76.75
CN1N=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088365	0	40	0.0	-88.25	341.30	7.63	-80.62
CN1N=CC=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088365	1	39	-1.0	-64.61	338.21	6.28	-58.33
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C(N4CCCC4)N=C3)=C2)C=C1	REAL300018088366	0	50	0.0	-91.06	409.70	9.94	-81.12
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CN=C(N4CCCC4)N=C3)=C2)C=C1	REAL300018088366	1	49	-1.0	-62.19	406.54	8.59	-53.60
C[NH+](C)CCOC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018088367	0	56	1.0	-116.92	448.92	11.74	-105.18
CC(C)C1=NN(C)C=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088368	0	49	0.0	-87.46	405.95	9.71	-77.75
COCCOC1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088369	0	51	0.0	-83.51	425.66	9.56	-73.95
COC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1Cl	REAL300018088370	0	44	0.0	-90.64	386.21	9.92	-80.72
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CSC(C4=CC=CC=N4)=N3)=C2)C=C1	REAL300018088371	0	44	-1.0	-74.87	397.79	7.63	-67.24
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CSC(C4=CC=CC=N4)=N3)=C2)C=C1	REAL300018088371	1	45	0.0	-89.89	400.94	8.99	-80.90
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088372	0	52	0.0	-92.95	422.06	11.64	-81.31
CC(C)N1C2=CC=CC=C2N=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088372	1	51	-1.0	-72.39	418.91	10.29	-62.10
COC1=NC=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088373	0	43	0.0	-78.85	366.45	6.84	-72.01
COC1=NC=CC=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088373	1	42	-1.0	-59.58	363.54	5.45	-54.13
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(Br)C=N3)=C2)C=C1	REAL300018088374	0	39	0.0	-81.34	357.03	8.85	-72.49
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=C(Br)C=N3)=C2)C=C1	REAL300018088374	1	38	-1.0	-59.18	353.87	7.48	-51.70
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C(N4CCOCC4)S3)=C2)C=C1	REAL300018088375	0	49	0.0	-86.73	414.42	7.38	-79.35
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC4=NC=CC=C34)=C2)C=C1	REAL300018088376	0	45	0.0	-91.06	376.84	10.32	-80.74
CC1=NC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018088377	0	39	0.0	-84.65	347.44	8.03	-76.62
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC4=C3OCCO4)=C2)C=C1	REAL300018088378	0	46	0.0	-80.27	383.55	9.29	-70.98
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=CC4=C3OCCO4)=C2)C=C1	REAL300018088378	1	45	-1.0	-60.86	380.87	7.89	-52.97
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC4=C3OCCCO4)=C2)C=C1	REAL300018088379	0	49	0.0	-80.42	402.31	10.04	-70.38
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=CC4=C3OCCCO4)=C2)C=C1	REAL300018088379	1	48	-1.0	-62.66	399.33	8.69	-53.97
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC(C4=CC=CC(Cl)=C4)C3)=C2)C=C1	REAL300018088380	0	47	0.0	-85.74	401.27	12.38	-73.36
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC(C4=CC=CC=C4Cl)C3)=C2)C=C1	REAL300018088381	0	47	0.0	-85.14	397.21	12.27	-72.87
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C(C4=CC=CC=C4)N=C3)=C2)C=C1	REAL300018088382	0	48	0.0	-92.45	409.90	11.35	-81.10
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CN=C(C4=CC=CC=C4)N=C3)=C2)C=C1	REAL300018088382	1	47	-1.0	-62.97	406.74	9.99	-52.98
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C(N4CCOCC4)N=C3)=C2)C=C1	REAL300018088383	0	51	0.0	-92.13	418.88	8.45	-83.68
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CN=C(N4CCOCC4)N=C3)=C2)C=C1	REAL300018088383	1	50	-1.0	-65.37	415.67	7.08	-58.29
CCCN1C2=CC=CC=C2N=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088384	0	52	0.0	-84.04	431.30	12.09	-71.95
CCCN1C2=CC=CC=C2N=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088384	1	51	-1.0	-72.13	428.09	10.73	-61.40
CCCOC1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088385	0	50	0.0	-85.23	413.59	11.09	-74.14
CC(CN1C=NC=N1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088386	0	42	0.0	-90.00	354.00	10.22	-79.78
C#CCCOC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018088387	0	49	0.0	-85.97	419.31	11.62	-74.35
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(C4=CC=CC=C4)=CS3)=C2)C=C1	REAL300018088388	0	47	0.0	-83.29	406.78	12.65	-70.64
CC1=C2C=C(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)C=NC2=NN1	REAL300018088389	0	45	0.0	-94.83	383.80	8.59	-86.24
CC1=NC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018088390	0	41	0.0	-90.21	352.15	8.05	-82.16
CC1=NC=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018088390	1	40	-1.0	-63.71	348.99	6.69	-57.02
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC(OC4CCCC4)=C3)=C2)C=C1	REAL300018088391	0	54	0.0	-81.93	434.77	12.25	-69.68
CCC1=NC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018088392	0	42	0.0	-84.61	368.92	8.79	-75.82
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC=C3N3C=NC=N3)=C2)C=C1	REAL300018088393	0	46	0.0	-73.48	384.98	13.17	-60.31
CN1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C2=CC=CN=C2)=N1	REAL300018088394	0	49	0.0	-90.98	414.74	9.45	-81.53
CN1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C2=CC=NC=C2)=N1	REAL300018088395	0	49	0.0	-95.32	415.02	9.49	-85.83
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C4C=CC=CN34)=C2)C=C1	REAL300018088396	0	43	0.0	-93.26	367.58	10.51	-82.75
CN(C)C1=NC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018088397	0	44	0.0	-83.41	382.01	9.06	-74.35
CC(C)OC1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088398	0	50	0.0	-82.00	409.95	10.92	-71.08
CC(C)C1=NC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CS1	REAL300018088399	0	44	-1.0	-66.24	385.29	7.74	-58.50
CC(C)C1=NC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CS1	REAL300018088399	1	45	0.0	-83.09	388.44	9.11	-73.98
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CSC(C4CC4)=N3)=C2)C=C1	REAL300018088400	0	42	-1.0	-63.09	373.97	7.93	-55.16
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CSC(C4CC4)=N3)=C2)C=C1	REAL300018088400	1	43	0.0	-83.74	377.13	9.29	-74.45
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CCC1=NC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CS1	REAL300018088401	1	42	0.0	-77.72	368.79	8.54	-69.18
CC(CCC1=CC=CC(F)=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088402	0	49	0.0	-82.21	404.11	12.27	-69.94
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CC(C)(C)C1=NC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CS1	REAL300018088408	1	48	0.0	-77.47	407.44	9.61	-67.86
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CC(C)(C)C1=NC=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018088413	1	47	-1.0	-63.71	404.43	8.49	-55.22
CC(C)C[NH+]1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018088414	0	55	1.0	-134.22	415.04	11.40	-122.82
CC(C)C[NH+]1CCC(NCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018088414	1	54	0.0	-80.77	414.03	10.22	-70.55
CC1=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C(C)S1	REAL300018088415	0	43	0.0	-82.44	369.78	10.59	-71.85
CC([NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1CCCC1	REAL300018088416	0	46	0.0	-79.29	354.47	10.01	-69.28
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CC(C)(C)[NH+]1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018088419	0	55	1.0	-130.48	405.45	10.71	-119.77
CC(C)(C)[NH+]1CCC(NCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018088419	1	54	0.0	-71.34	404.11	9.52	-61.82
COCCCOC1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088420	0	54	0.0	-83.46	447.21	10.16	-73.30
COC1=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CC=C1SC	REAL300018088421	0	48	0.0	-89.58	409.59	10.41	-79.17
CCOCC1=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CC=C1OC	REAL300018088422	0	54	0.0	-81.83	444.32	10.28	-71.55
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CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088424	0	49	0.0	-86.78	418.94	11.03	-75.75
CCOC1=CC=C([N+](=O)[O-])C=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088424	1	48	-1.0	-62.44	416.06	9.64	-52.80
C=CCCC(CC)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088425	0	46	0.0	-78.07	364.76	10.32	-67.75
CCN1C=CN=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088426	0	42	-1.0	-70.50	354.58	8.06	-62.44
CCN1C=CN=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088426	1	43	0.0	-87.35	357.62	9.43	-77.92
CCOCC(C)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088427	0	43	0.0	-79.71	351.55	7.78	-71.93
CCCC(CC1=CC=CC=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088428	0	52	0.0	-83.10	415.10	12.78	-70.32
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CN(C4=CC=CC=C4)N=N3)=C2)C=C1	REAL300018088429	0	45	-1.0	-74.84	390.43	8.53	-66.31
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN(C4=CC=CC=C4)N=N3)=C2)C=C1	REAL300018088429	1	46	0.0	-94.59	393.58	9.89	-84.70
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NC(C4=CC=CC=C4)=CS3)=C2)C=C1	REAL300018088430	0	46	0.0	-81.92	403.83	10.84	-71.08
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NC(C4=CC=CC=C4)=CS3)=C2)C=C1	REAL300018088430	1	45	-1.0	-69.13	400.68	9.48	-59.65
CCN1N=C(C)C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1C	REAL300018088431	0	49	0.0	-87.40	403.37	9.67	-77.73
C=CCOC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1Cl	REAL300018088432	0	48	0.0	-91.00	420.97	11.43	-79.57
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C=CCC(C)C(C)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088434	0	46	0.0	-77.85	365.66	10.15	-67.70
COCCC(CC1=CC=CC(F)=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088435	0	53	0.0	-80.20	425.00	10.95	-69.25
CC(C)CCC1CCCC1[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088436	0	55	0.0	-78.00	423.70	12.29	-65.71
CCCCC1CCCC1[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088437	0	52	0.0	-77.82	406.13	11.78	-66.04
COC1=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C2OC(C)CC2=C1	REAL300018088438	0	52	0.0	-78.71	427.10	9.94	-68.77
COC1=CC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C2OC(C)CC2=C1	REAL300018088438	1	51	-1.0	-60.63	423.96	8.57	-52.06
CN1N=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C2=CC=CC=C21	REAL300018088439	0	46	0.0	-82.52	390.63	9.99	-72.53
CN1N=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C2=CC=CC=C21	REAL300018088439	1	45	-1.0	-63.66	387.47	8.63	-55.03
CN1C=CC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088440	0	39	-1.0	-61.60	340.45	6.41	-55.19
CN1C=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088440	1	40	0.0	-79.06	343.61	7.78	-71.28
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=C4C=CC=CC4=NN3)=C2)C=C1	REAL300018088441	0	43	0.0	-95.92	367.56	8.68	-87.24
CN(C)C1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1F	REAL300018088442	0	48	0.0	-90.93	401.64	9.61	-81.32
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NC=CN3CC(F)(F)F)=C2)C=C1	REAL300018088443	0	42	-1.0	-71.60	375.13	8.21	-63.39
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NC=CN3CC(F)(F)F)=C2)C=C1	REAL300018088443	1	43	0.0	-91.25	378.25	9.54	-81.71
CC1CCCCC1[NH+]1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018088444	0	62	1.0	-139.25	444.94	12.80	-126.45
CC1CCCCC1[NH+]1CCC(NCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018088444	1	61	0.0	-76.44	443.55	11.61	-64.83
CC1(C)CC2=CC(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=CC=C2O1	REAL300018088445	0	51	0.0	-86.16	418.09	11.31	-74.85
CC1=NSC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088446	0	39	0.0	-90.03	347.23	8.48	-81.55
CC1=NSC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088446	1	38	-1.0	-65.32	344.07	7.12	-58.20
O=C([O-])C1=NN(C2=CC=CC(CNCC3=COC(C4=CC=CC=C4)=N3)=C2)C=C1	REAL300018088447	0	45	-1.0	-70.37	394.18	7.13	-63.24
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=COC(C4=CC=CC=C4)=N3)=C2)C=C1	REAL300018088447	1	46	0.0	-81.99	397.40	8.51	-73.48
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CSC(C4=CC=CS4)=N3)=C2)C=C1	REAL300018088448	0	42	-1.0	-61.77	394.05	8.53	-53.24
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CSC(C4=CC=CS4)=N3)=C2)C=C1	REAL300018088448	1	43	0.0	-86.32	397.15	9.89	-76.43
CC(CC1=CSC=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088449	0	43	0.0	-75.08	365.70	10.37	-64.71
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3CCCCCCC3)=C2)C=C1	REAL300018088450	0	52	0.0	-81.93	383.35	11.25	-70.68
CC1=CSC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088451	0	38	-1.0	-65.88	344.17	6.44	-59.44
CC1=CSC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088451	1	39	0.0	-84.11	347.32	7.80	-76.31
CC1=CC=CC(C2=NNC=C2C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088452	0	50	0.0	-89.64	418.53	10.60	-79.04
CC1=NC=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088453	0	42	0.0	-85.14	350.61	8.87	-76.27
CC(CSC(C)(C)C)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088454	0	49	0.0	-72.91	396.60	10.85	-62.06
CN(C)C1=NC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N1C	REAL300018088455	0	48	0.0	-89.96	399.38	9.14	-80.82
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NC(C4=CC=CC=C4)=CN3)=C2)C=C1	REAL300018088456	0	47	0.0	-84.62	399.66	10.38	-74.24
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NC(C4=CC=CC=C4)=CN3)=C2)C=C1	REAL300018088456	1	46	-1.0	-62.04	396.50	9.03	-53.01
CC(C)OCC(C)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088457	0	46	0.0	-79.83	371.82	8.54	-71.29
CC(C)COC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018088458	0	53	0.0	-84.23	433.63	11.79	-72.44
COCCOC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018088459	0	51	0.0	-86.29	425.66	9.56	-76.73
COCC(CC(C)C)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088460	0	49	0.0	-74.59	386.09	8.76	-65.83
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CC1(C)CCCC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018088462	0	52	0.0	-80.97	395.66	11.30	-69.67
CC1=CC(N(C)C)=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088463	0	51	0.0	-82.29	407.20	10.99	-71.30
CC1(C)CCCC1[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088464	0	46	0.0	-76.01	357.41	10.40	-65.61
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CC1=CC=CC=C1CC(C)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088466	0	49	0.0	-74.78	391.47	11.86	-62.92
CC1=CC=CC(CC(C)[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088467	0	49	0.0	-74.84	396.92	12.09	-62.75
COC1=CC2=C(C=C1C[NH2+]CC1=CC=CC(N3C=CC(C(=O)[O-])=N3)=C1)OCO2	REAL300018088468	0	47	0.0	-83.58	394.83	8.09	-75.49
COC1=CC2=C(C=C1CNCC1=CC=CC(N3C=CC(C(=O)[O-])=N3)=C1)OCO2	REAL300018088468	1	46	-1.0	-62.33	392.00	6.70	-55.63
COC1=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)SC=C1	REAL300018088469	0	41	0.0	-75.79	360.79	8.47	-67.32
CC(C)COC1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088470	0	53	0.0	-82.01	433.64	11.79	-70.22
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O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3CCSCC3)=C2)C=C1	REAL300018088473	0	44	0.0	-84.72	361.32	10.13	-74.59
CC(C)COC1=CC=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088474	0	53	0.0	-76.45	432.28	11.84	-64.61
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3CCCCCC3)=C2)C=C1	REAL300018088475	0	49	0.0	-81.42	373.61	10.80	-70.62
CC1(C)CC2=CC=CC(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=C2O1	REAL300018088476	0	51	0.0	-75.91	417.89	11.27	-64.64
O=C([O-])C1=NN(C2=CC=CC(CNCC3=C(Cl)C=NC=C3Cl)=C2)C=C1	REAL300018088477	0	38	-1.0	-60.83	360.99	7.75	-53.08
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=C(Cl)C=NC=C3Cl)=C2)C=C1	REAL300018088477	1	39	0.0	-78.93	364.13	9.11	-69.82
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NC4=C(CCCC4)S3)=C2)C=C1	REAL300018088478	0	46	0.0	-83.78	389.26	9.81	-73.97
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NC4=C(CCCC4)S3)=C2)C=C1	REAL300018088478	1	45	-1.0	-66.68	386.10	8.45	-58.23
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=NC=C3Br)=C2)C=C1	REAL300018088479	0	38	-1.0	-61.97	348.52	7.51	-54.46
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=NC=C3Br)=C2)C=C1	REAL300018088479	1	39	0.0	-80.16	352.36	8.84	-71.32
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=NC=C3Cl)=C2)C=C1	REAL300018088480	0	39	0.0	-80.80	348.75	8.74	-72.06
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=NC=C3Cl)=C2)C=C1	REAL300018088480	1	38	-1.0	-62.10	344.90	7.40	-54.70
CC(C)(C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)N1CCOCC1	REAL300018088481	0	52	0.0	-79.64	393.95	7.08	-72.56
CCC([NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1CCCC1	REAL300018088482	0	49	0.0	-76.77	372.90	10.68	-66.09
CC1=CC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=NN1C	REAL300018088483	0	42	-1.0	-61.89	359.94	6.87	-55.02
CC1=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=NN1C	REAL300018088483	1	43	0.0	-83.55	363.04	8.24	-75.31
CC(CC1=CC=C(F)C=C1Cl)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088484	0	46	0.0	-81.32	389.83	12.28	-69.04
CN1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C2=CC=CC=C2)=N1	REAL300018088485	0	50	0.0	-90.50	420.16	11.22	-79.28
CCC1=NC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018088486	0	44	0.0	-90.13	373.69	8.65	-81.48
CCC1=NC=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018088486	1	43	-1.0	-60.84	370.53	7.30	-53.54
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC(N4C=CC=N4)=C3)=C2)C=C1	REAL300018088487	0	47	0.0	-90.57	399.09	11.26	-79.31
CC1=CC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=NO1	REAL300018088488	0	38	-1.0	-64.70	334.45	6.85	-57.85
CC1=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=NO1	REAL300018088488	1	39	0.0	-86.20	337.60	8.21	-77.99
CCN1C=NC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088489	0	43	0.0	-87.67	357.51	10.21	-77.46
CC1=NC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N1C	REAL300018088490	0	43	0.0	-84.92	361.62	9.06	-75.86
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC4=CC=NC=C4C=C3)=C2)C=C1	REAL300018088491	0	45	0.0	-90.91	381.68	10.55	-80.36
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC4=NNC=C43)=C2)C=C1	REAL300018088492	0	43	0.0	-95.16	366.80	8.76	-86.40
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC4=CNN=C43)=C2)C=C1	REAL300018088493	0	43	0.0	-83.09	367.01	8.75	-74.34
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C4CCCN34)=C2)C=C1	REAL300018088494	0	44	0.0	-89.84	366.75	9.65	-80.19
CS(=O)(=O)N1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018088495	0	48	0.0	-92.12	394.47	5.91	-86.21
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(F)C=N3)=C2)C=C1	REAL300018088496	0	39	0.0	-81.90	342.12	8.32	-73.58
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=C(F)C=N3)=C2)C=C1	REAL300018088496	1	38	-1.0	-59.47	338.96	6.95	-52.52
CC1=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)SC=N1	REAL300018088497	0	39	0.0	-84.63	344.65	7.83	-76.80
COC1=CC(F)=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088498	0	44	0.0	-87.06	376.59	9.43	-77.63
CC(CC1=CN=CC=N1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088499	0	44	0.0	-75.02	363.20	8.45	-66.57
CC(C)(C)C1=NC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018088500	0	50	0.0	-89.67	412.36	10.02	-79.65
CC(C)(C)C1=NC=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018088500	1	49	-1.0	-60.76	409.21	8.67	-52.09
CC1=NOC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088501	0	38	-1.0	-61.32	334.51	6.89	-54.43
CC1=NOC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088501	1	39	0.0	-86.94	337.66	8.25	-78.69
CC1=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=CO1	REAL300018088502	0	40	0.0	-80.97	340.66	8.86	-72.11
CC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(Cl)=C1	REAL300018088503	0	43	0.0	-75.64	374.79	11.18	-64.46
CC1=CC=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(Cl)=C1	REAL300018088503	1	42	-1.0	-57.30	373.33	9.79	-47.51
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C([N+](=O)[O-])C(Cl)=C3)=C2)C=C1	REAL300018088504	0	42	0.0	-103.31	381.35	11.11	-92.20
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CCC3=CC=CC(Cl)=C3)=C2)C=C1	REAL300018088505	0	43	0.0	-86.39	378.92	11.36	-75.03
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCCC3C3=CC=CC=C3)=C2)C=C1	REAL300018088506	0	50	0.0	-74.88	391.15	12.76	-62.12
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(Cl)=CC4=CC=CN=C43)=C2)C=C1	REAL300018088507	0	45	0.0	-80.88	397.21	11.11	-69.77
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=C(Cl)C=CC4=CC=CN=C43)=C2)C=C1	REAL300018088508	0	45	0.0	-73.93	394.48	11.00	-62.93
O=C([O-])C1=NN(C2=CC=CC(CNCC3=C(Cl)C=CC4=CC=CN=C43)=C2)C=C1	REAL300018088508	1	44	-1.0	-64.04	391.34	9.63	-54.41
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(F)C4=CC=CN=C34)=C2)C=C1	REAL300018088509	0	45	0.0	-80.04	386.05	10.64	-69.40
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(F)=CC4=CC=CN=C43)=C2)C=C1	REAL300018088510	0	45	0.0	-81.84	386.89	10.67	-71.17
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(Cl)C4=CC=CN=C34)=C2)C=C1	REAL300018088511	0	45	0.0	-79.22	394.91	11.03	-68.19
CS(=O)C1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018088512	0	45	0.0	-91.54	392.89	8.66	-82.88
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C([N+](=O)[O-])C=C3Cl)=C2)C=C1	REAL300018088513	0	42	0.0	-89.61	381.60	11.18	-78.43
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=C([N+](=O)[O-])C=C3Cl)=C2)C=C1	REAL300018088513	1	41	-1.0	-67.32	380.20	9.80	-57.52
CC(C)CCN1C=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088514	0	53	0.0	-84.91	427.69	12.45	-72.46
CCC1CC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CCO1	REAL300018088515	0	47	0.0	-79.74	372.65	8.66	-71.08
CC(C)C1CC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CCO1	REAL300018088516	0	50	0.0	-82.93	389.72	9.20	-73.73
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C4CCCCC4=C3)=C2)C=C1	REAL300018088517	0	50	0.0	-82.66	403.37	12.56	-70.10
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCC(C4CCCCC4)CC3)=C2)C=C1	REAL300018088518	0	59	0.0	-81.85	430.71	13.28	-68.57
CC(C)CC(C)CC(C)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088519	0	54	0.0	-77.77	412.25	11.64	-66.13
CC1=CC=C(C(C)C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018088520	0	49	0.0	-82.84	398.10	12.05	-70.79
COC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1C(C)(C)C	REAL300018088521	0	56	0.0	-84.50	441.40	12.05	-72.45
COCC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)O1	REAL300018088522	0	44	0.0	-83.20	377.06	8.09	-75.11
COCC1=CC=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)O1	REAL300018088522	1	43	-1.0	-62.96	373.91	6.72	-56.24
CC(C)(C)OC1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088523	0	53	0.0	-81.61	421.07	11.21	-70.40
CC(C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1CCCCC1	REAL300018088524	0	52	0.0	-80.56	396.59	11.52	-69.04
NS(=O)(=O)C1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018088525	0	45	0.0	-96.69	394.85	5.03	-91.66
CCC(CC)(CC)C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088526	0	51	0.0	-78.36	379.26	10.57	-67.79
CC1=CN=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)O1	REAL300018088527	0	38	-1.0	-63.71	334.93	4.26	-59.45
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCC4=CC=CC(Cl)=C4C3)=C2)C=C1	REAL300018088528	0	47	0.0	-79.73	392.13	12.04	-67.69
CC1=CNC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088529	0	39	-1.0	-60.43	338.92	6.05	-54.38
CC1=CNC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088529	1	40	0.0	-81.97	342.09	7.39	-74.58
CCOC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C)=C1	REAL300018088530	0	50	0.0	-84.15	406.85	10.92	-73.23
COC1=CC(C)=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088531	0	47	0.0	-76.47	390.23	10.10	-66.37
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3CCC4=CC=CC=C4C3)=C2)C=C1	REAL300018088532	0	50	0.0	-85.69	400.26	12.52	-73.17
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088533	0	42	0.0	-87.31	382.28	9.18	-78.13
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCC(C4=CC=C(F)C=C4)C3)=C2)C=C1	REAL300018088534	0	50	0.0	-85.12	407.55	12.47	-72.65
CC1=NC(C)=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)O1	REAL300018088535	0	42	0.0	-87.60	358.73	6.21	-81.39
CC1=NC(C)=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)O1	REAL300018088535	1	41	-1.0	-63.90	355.64	4.85	-59.05
COCC1=CSC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088536	0	44	0.0	-81.81	386.26	8.90	-72.91
CCCC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018088537	0	46	0.0	-82.25	395.77	11.52	-70.73
CC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N=C1	REAL300018088538	0	42	0.0	-77.99	357.15	8.90	-69.09
CC1=CC=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N=C1	REAL300018088538	1	41	-1.0	-60.91	353.99	7.53	-53.38
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=NS3)=C2)C=C1	REAL300018088539	0	36	0.0	-85.22	325.54	7.89	-77.33
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=NS3)=C2)C=C1	REAL300018088539	1	35	-1.0	-64.71	322.33	6.53	-58.18
CC(C)N1C=CN=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088540	0	45	-1.0	-60.16	378.44	8.53	-51.63
CC(C)N1C=CN=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088540	1	46	0.0	-79.75	381.59	9.88	-69.87
CC1=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=CC=C1[N+](=O)[O-]	REAL300018088541	0	45	0.0	-99.91	381.04	11.33	-88.58
COC1=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CC=C1Cl	REAL300018088542	0	44	0.0	-89.77	386.21	9.92	-79.85
CC1=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CS1	REAL300018088543	0	40	0.0	-82.22	352.54	9.82	-72.40
COC1=CC=CC(C)=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088544	0	47	0.0	-75.97	385.84	9.95	-66.02
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=C4OC=CC4=CC=C3)=C2)C=C1	REAL300018088545	0	43	0.0	-84.56	368.07	10.39	-74.17
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NN(C4=CC=CC=C4)C=C3)=C2)C=C1	REAL300018088546	0	46	-1.0	-62.32	396.47	9.82	-52.50
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NN(C4=CC=CC=C4)C=C3)=C2)C=C1	REAL300018088546	1	47	0.0	-81.13	399.63	11.19	-69.94
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C(C(F)(F)F)S3)=C2)C=C1	REAL300018088547	0	39	0.0	-91.92	366.80	8.48	-83.44
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CN=C(C(F)(F)F)S3)=C2)C=C1	REAL300018088547	1	38	-1.0	-62.65	363.66	7.11	-55.54
CC1CSCC1[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088548	0	41	0.0	-85.58	341.98	9.23	-76.35
CCC1=NN(C)C=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088549	0	46	0.0	-87.68	384.68	9.20	-78.48
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NN4CCCCC4=C3)=C2)C=C1	REAL300018088550	0	46	-1.0	-69.11	382.12	8.03	-61.08
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NN4CCCCC4=C3)=C2)C=C1	REAL300018088550	1	47	0.0	-83.43	385.27	9.40	-74.03
CCC1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088551	0	46	0.0	-82.47	383.56	11.50	-70.97
COC1=NC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018088552	0	40	0.0	-87.03	358.19	5.68	-81.35
COC1=NC=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018088552	1	39	-1.0	-62.86	355.10	4.32	-58.54
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC4=CC=C(Cl)C=C4C3)=C2)C=C1	REAL300018088553	0	44	0.0	-87.76	379.25	11.66	-76.10
CC1=NC=CN=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088554	0	41	0.0	-86.95	347.65	6.87	-80.08
CC1=NC=CN=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088554	1	40	-1.0	-63.28	344.49	5.51	-57.77
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCC4(CC4)CC3)=C2)C=C1	REAL300018088555	0	47	0.0	-80.73	370.97	10.76	-69.97
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC4=C(C=N3)OCCO4)=C2)C=C1	REAL300018088556	0	45	0.0	-86.91	380.11	7.43	-79.48
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC4=C(C=N3)OCCO4)=C2)C=C1	REAL300018088556	1	44	-1.0	-64.41	376.95	6.06	-58.35
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C4C=CC(Cl)=CN34)=C2)C=C1	REAL300018088557	0	43	0.0	-88.81	384.24	11.01	-77.80
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3C[C@@H]4CC[C@@H](C4)C3)=C2)C=C1	REAL300018088558	0	47	0.0	-78.26	341.33	10.93	-67.33
CC1=CC=CN2C(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=CN=C12	REAL300018088559	0	46	0.0	-87.41	388.96	11.10	-76.31
CCN1N=CN=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088560	0	41	-1.0	-69.14	350.99	7.86	-61.28
CCN1N=CN=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088560	1	42	0.0	-92.87	354.06	9.23	-83.64
CN1C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CN=C1Cl	REAL300018088561	0	40	0.0	-92.87	357.07	8.93	-83.94
CN1C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CN=C1Cl	REAL300018088561	1	39	-1.0	-66.11	353.92	7.57	-58.54
CN1C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CN=C1Br	REAL300018088562	0	40	0.0	-92.87	361.36	8.96	-83.91
CN1C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CN=C1Br	REAL300018088562	1	39	-1.0	-66.31	358.21	7.60	-58.71
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CN(C4=CC=C(F)C=C4)N=N3)=C2)C=C1	REAL300018088563	0	45	-1.0	-62.12	396.90	8.60	-53.52
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN(C4=CC=C(F)C=C4)N=N3)=C2)C=C1	REAL300018088563	1	46	0.0	-85.57	400.06	9.97	-75.60
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(C(F)(F)F)=NN3)=C2)C=C1	REAL300018088564	0	40	0.0	-95.19	361.80	7.41	-87.78
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC(C(F)(F)F)=NN3)=C2)C=C1	REAL300018088564	1	39	-1.0	-60.82	358.65	6.04	-54.78
CC1=CN=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N1C	REAL300018088565	0	42	-1.0	-60.89	357.90	7.55	-53.34
CC1=CN=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N1C	REAL300018088565	1	43	0.0	-80.58	361.05	8.92	-71.66
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC4=C(F)C=CC=C4N3)=C2)C=C1	REAL300018088566	0	44	0.0	-87.84	379.13	10.08	-77.76
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC4=CC=C(F)C=C4N3)=C2)C=C1	REAL300018088567	0	44	0.0	-91.07	378.97	10.08	-80.99
CCOC1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088568	0	46	0.0	-81.01	389.76	7.67	-73.34
CCOC1=CC=CC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088568	1	45	-1.0	-63.54	386.54	6.29	-57.25
CC1=C(Cl)C=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088569	0	43	0.0	-84.29	370.19	11.06	-73.23
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC4=CC=NC=C4S3)=C2)C=C1	REAL300018088570	0	42	0.0	-90.88	372.80	9.82	-81.06
CC1=CC=CC2=NC=C(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)N21	REAL300018088571	0	46	0.0	-86.21	378.09	10.90	-75.31
CC(CCC1=NNC2=CC=CC=C21)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088572	0	52	0.0	-86.88	424.73	10.81	-76.07
CCC([NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1CC1(C)C	REAL300018088573	0	49	0.0	-75.61	383.20	10.93	-64.68
C=CCCCCCC(C)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088574	0	52	0.0	-77.99	415.09	12.08	-65.91
C=CCCCCC(C)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088575	0	49	0.0	-78.48	393.59	11.30	-67.18
CC1=CC(Cl)=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088576	0	43	0.0	-83.77	378.87	11.23	-72.54
COCC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018088577	0	47	0.0	-84.98	395.74	9.80	-75.18
COCC(CC(C)(C)C)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088578	0	52	0.0	-76.28	399.67	9.58	-66.70
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC4=CC=CC(F)=C4N=C3)=C2)C=C1	REAL300018088579	0	45	0.0	-92.82	388.09	10.51	-82.31
CC1=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CC2=CC=CN=C12	REAL300018088580	0	48	0.0	-91.87	401.92	11.25	-80.62
CC(C)C1CCCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018088581	0	52	0.0	-79.85	395.46	11.18	-68.67
CC1=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)SN=N1	REAL300018088582	0	38	0.0	-92.76	338.95	7.19	-85.57
CC1=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)SN=N1	REAL300018088582	1	37	-1.0	-63.95	336.67	5.87	-58.08
CCCOC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1C	REAL300018088583	0	53	0.0	-85.28	433.61	11.84	-73.44
COC1=C(C)C=NC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1C	REAL300018088584	0	49	0.0	-84.30	403.18	8.87	-75.43
COC1=C(C)C=NC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1C	REAL300018088584	1	48	-1.0	-63.32	400.03	7.51	-55.81
COC1=CC2=CC=CC=C2C=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088585	0	50	0.0	-79.86	414.52	11.70	-68.16
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCCCC34CCCC4)=C2)C=C1	REAL300018088586	0	53	0.0	-77.90	390.27	11.76	-66.14
CCC1CCCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018088587	0	49	0.0	-75.61	372.25	10.92	-64.69
CS(=O)(=O)C1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018088588	0	43	0.0	-92.23	393.82	6.75	-85.48
CS(=O)(=O)C1=CC=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018088588	1	42	-1.0	-66.31	390.67	5.39	-60.92
NC1=C(F)C=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088589	0	42	0.0	-84.29	356.69	8.19	-76.10
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(C(F)F)C=C3)=C2)C=C1	REAL300018088590	0	43	0.0	-87.12	372.86	10.93	-76.19
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC4=CC(Cl)=CN=C4O3)=C2)C=C1	REAL300018088591	0	42	0.0	-94.82	380.09	8.04	-86.78
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC4=C3CCC4)=C2)C=C1	REAL300018088592	0	47	0.0	-83.07	384.89	11.89	-71.18
CN1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C([N+](=O)[O-])=N1	REAL300018088593	0	42	0.0	-102.65	368.91	9.45	-93.20
CN1C=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C([N+](=O)[O-])=N1	REAL300018088593	1	41	-1.0	-63.65	365.98	8.08	-55.57
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NC(Cl)=CS3)=C2)C=C1	REAL300018088594	0	35	-1.0	-59.23	339.28	6.26	-52.97
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NC(Cl)=CS3)=C2)C=C1	REAL300018088594	1	36	0.0	-82.21	342.44	7.63	-74.58
COC1=NSC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088595	0	40	0.0	-89.83	357.99	5.99	-83.84
COC1=NSC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088595	1	39	-1.0	-62.97	354.90	4.63	-58.34
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NC=CC4=CC=CC=C43)=C2)C=C1	REAL300018088596	0	45	0.0	-80.67	378.40	10.35	-70.32
COC1=CC=CC(Cl)=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088597	0	43	-1.0	-59.46	379.79	8.47	-50.99
COC1=CC=CC(Cl)=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088597	1	44	0.0	-72.95	382.89	9.83	-63.12
CC1=NC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N1C1=CC=CC=C1	REAL300018088598	0	50	0.0	-82.41	419.76	12.35	-70.06
CC1=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=NN1C	REAL300018088599	0	43	0.0	-82.66	360.34	8.33	-74.33
CCCN1N=C(C)C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1C	REAL300018088600	0	52	0.0	-83.58	425.88	10.46	-73.12
CCN(CC)C1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1F	REAL300018088601	0	54	0.0	-90.33	439.95	11.12	-79.21
CCOC1CC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C12CCCC2	REAL300018088602	0	54	0.0	-79.86	422.04	11.12	-68.74
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088603	0	51	0.0	-86.75	417.16	12.56	-74.19
CCC([NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1CCC1	REAL300018088604	0	46	0.0	-75.75	360.15	10.21	-65.54
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC4CCC(C4)C3)=C2)C=C1	REAL300018088605	0	47	0.0	-78.23	341.33	10.93	-67.30
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCCC34CCCC4)=C2)C=C1	REAL300018088606	0	50	0.0	-77.18	378.30	11.52	-65.66
CCCC(C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1=CC=CC=C1	REAL300018088607	0	52	0.0	-84.23	417.72	12.79	-71.44
CC1CC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC(C2=CC=CC=C2)C1	REAL300018088608	0	56	0.0	-80.09	431.21	13.72	-66.37
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C(C4CC4)O3)=C2)C=C1	REAL300018088609	0	43	0.0	-86.99	369.40	7.37	-79.62
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CN=C(C4CC4)O3)=C2)C=C1	REAL300018088609	1	42	-1.0	-64.09	366.30	5.99	-58.10
CC(C)OC1=CC=C(F)C=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088610	0	50	0.0	-80.49	415.06	11.05	-69.44
CC(C)OC1=CC=C(F)C=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088610	1	49	-1.0	-62.54	412.19	9.67	-52.87
CC(C)(C)C1CC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018088611	0	49	0.0	-77.77	380.45	10.60	-67.17
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NC4=CC=C(F)C=C4S3)=C2)C=C1	REAL300018088612	0	42	0.0	-87.65	378.82	9.59	-78.06
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NC4=CC=C(F)C=C4S3)=C2)C=C1	REAL300018088612	1	41	-1.0	-65.65	375.66	8.22	-57.43
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(F)=CC=C3OC(F)F)=C2)C=C1	REAL300018088613	0	44	0.0	-85.11	385.03	9.77	-75.34
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC(F)=CC=C3OC(F)F)=C2)C=C1	REAL300018088613	1	43	-1.0	-61.35	382.17	8.39	-52.96
COC1=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CC2=CC=CC=C21	REAL300018088614	0	50	0.0	-88.29	415.15	11.67	-76.62
CCOC1=CN=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088615	0	46	0.0	-87.66	387.02	8.47	-79.19
CCOC1=CC(F)=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088616	0	47	0.0	-87.45	398.50	10.36	-77.09
COC1=CC=C(C(C)C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018088617	0	50	0.0	-85.96	406.17	10.67	-75.29
CN1N=C(C2CC2)C=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088618	0	47	0.0	-90.36	393.06	9.72	-80.64
CN1N=C(C2CC2)C=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088618	1	46	-1.0	-62.18	389.91	8.36	-53.82
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC[N@@H+]4CCCC4C3)=C2)C=C1	REAL300018088619	0	50	1.0	-128.84	375.50	10.58	-118.26
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC[N@H+]4CCCC4C3)=C2)C=C1	REAL300018088619	1	50	1.0	-131.17	381.78	10.39	-120.78
O=C([O-])C1=NN(C2=CC=CC(CNC3CC[N@@H+]4CCCC4C3)=C2)C=C1	REAL300018088619	1	49	0.0	-75.81	378.14	9.60	-66.21
O=C([O-])C1=NN(C2=CC=CC(CNC3CC[N@H+]4CCCC4C3)=C2)C=C1	REAL300018088619	1	49	0.0	-69.43	378.17	9.62	-59.81
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCC4(CCCCC4)CC3)=C2)C=C1	REAL300018088620	0	56	0.0	-80.81	408.19	11.93	-68.88
CC([NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C(C)C1=CC=CC=C1	REAL300018088621	0	49	0.0	-81.02	391.21	11.74	-69.28
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC4=C(C3)C3=CC=CC=C3N4)=C2)C=C1	REAL300018088622	0	48	0.0	-89.49	393.83	11.15	-78.34
CC1CN(CC2=CC=CC=C2)CC1[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088623	0	55	0.0	-75.01	424.50	10.15	-64.86
COC1=CC=CC2=C(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)C=CC=C12	REAL300018088624	0	50	0.0	-87.28	410.02	11.56	-75.72
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=NN3CC3CC3)=C2)C=C1	REAL300018088625	0	47	0.0	-87.83	390.26	10.13	-77.70
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=NN3CC3CC3)=C2)C=C1	REAL300018088625	1	46	-1.0	-61.32	391.62	8.71	-52.61
CC(CCC1=CC=CN=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088626	0	48	0.0	-86.25	392.47	10.42	-75.83
CC(C)C1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088627	0	49	0.0	-82.48	400.90	11.99	-70.49
CN1N=CN=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088628	0	38	-1.0	-60.34	333.73	6.98	-53.36
CN1N=CN=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088628	1	39	0.0	-87.34	335.96	8.30	-79.04
NS(=O)(=O)C1=CC=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)O1	REAL300018088629	0	41	-1.0	-65.63	374.94	1.84	-63.79
NS(=O)(=O)C1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)O1	REAL300018088629	1	42	0.0	-98.97	378.04	3.21	-95.76
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC=C(C4=CC=C(F)C=C4)CC3)=C2)C=C1	REAL300018088630	0	51	0.0	-85.59	419.54	13.10	-72.49
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCC4(CCOCC4)CC3)=C2)C=C1	REAL300018088631	0	54	0.0	-84.02	399.73	9.59	-74.43
COC1=CN=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1C	REAL300018088632	0	46	0.0	-87.67	379.22	8.23	-79.44
NC1=C(Cl)C=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088633	0	42	0.0	-83.41	365.61	8.67	-74.74
CCC1=CNC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088634	0	42	-1.0	-60.18	360.35	6.79	-53.39
CCC1=CNC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088634	1	43	0.0	-81.77	363.51	8.13	-73.64
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CCC3=CC=C(F)C=C3Cl)=C2)C=C1	REAL300018088635	0	43	0.0	-87.75	382.34	11.33	-76.42
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC4=CN=CC=C4O3)=C2)C=C1	REAL300018088636	0	42	0.0	-87.86	363.35	8.86	-79.00
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(C(F)(F)F)S3)=C2)C=C1	REAL300018088637	0	40	0.0	-90.27	371.53	10.37	-79.90
CC1=C2C=C(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)NC2=CC=C1	REAL300018088638	0	47	0.0	-87.63	393.58	10.65	-76.98
CCOC1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018088639	0	50	0.0	-80.56	391.86	9.58	-70.98
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CSC(C(F)(F)F)=C3)=C2)C=C1	REAL300018088640	0	40	0.0	-90.61	371.30	10.21	-80.40
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CSC(C(F)(F)F)=C3)=C2)C=C1	REAL300018088640	1	39	-1.0	-62.99	368.15	8.85	-54.14
CCCOC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C)=C1	REAL300018088641	0	53	0.0	-84.95	428.40	11.73	-73.22
CC1=C(C)NC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088642	0	42	-1.0	-60.53	358.67	6.58	-53.95
CC1=C(C)NC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088642	1	43	0.0	-81.58	361.83	7.92	-73.66
CC1=CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018088643	0	44	0.0	-80.02	352.64	10.03	-69.99
COC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1OC1CC1	REAL300018088644	0	52	0.0	-90.53	430.46	10.93	-79.60
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCC4(CCCC4)CC3)=C2)C=C1	REAL300018088645	0	53	0.0	-80.21	397.56	11.62	-68.59
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(C(F)F)N=C3)=C2)C=C1	REAL300018088646	0	42	0.0	-93.34	368.69	9.18	-84.16
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCC4=CC=CC=C4CC3)=C2)C=C1	REAL300018088647	0	50	0.0	-80.73	391.75	12.06	-68.67
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NC=C(Br)S3)=C2)C=C1	REAL300018088648	0	35	-1.0	-64.10	344.07	6.58	-57.52
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NC=C(Br)S3)=C2)C=C1	REAL300018088648	1	36	0.0	-82.63	347.16	7.94	-74.69
CCC1(C)CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018088649	0	52	0.0	-80.00	387.82	10.82	-69.18
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCCC4=CC=CC=C4C3)=C2)C=C1	REAL300018088650	0	50	0.0	-82.92	391.95	12.07	-70.85
CN1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C(F)F)=N1	REAL300018088651	0	43	0.0	-86.54	372.85	8.74	-77.80
CN1C=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C(F)F)=N1	REAL300018088651	1	42	-1.0	-61.99	369.78	7.38	-54.61
CC([NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1CCCCCC1	REAL300018088652	0	52	0.0	-78.82	384.90	11.31	-67.51
CC([NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018088653	0	52	0.0	-80.85	426.17	12.44	-68.41
CC(NCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018088653	1	51	-1.0	-65.67	425.43	11.22	-54.45
CCC1(CC)CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018088654	0	55	0.0	-78.67	402.32	11.33	-67.34
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC4=C3CCOC4)=C2)C=C1	REAL300018088655	0	48	0.0	-84.98	387.51	10.03	-74.95
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3CC3C3=CC=C(F)C=C3)=C2)C=C1	REAL300018088656	0	47	0.0	-87.23	396.26	12.26	-74.97
CC(CC1=COC2=CC=CC=C12)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088657	0	49	0.0	-86.98	402.00	11.76	-75.22
NS(=O)(=O)C1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088658	0	45	0.0	-91.60	394.85	5.02	-86.58
NS(=O)(=O)C1=CC=CC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088658	1	44	-1.0	-66.59	391.70	3.66	-62.93
CCCN1N=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088659	0	46	0.0	-88.26	379.95	9.36	-78.90
CCCN1N=CC=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088659	1	45	-1.0	-59.76	376.75	7.99	-51.77
CC1=CC=C2C=C(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)NC2=C1	REAL300018088660	0	47	0.0	-87.13	393.99	10.67	-76.46
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=C4CCCN4N=C3)=C2)C=C1	REAL300018088661	0	44	0.0	-88.52	367.15	8.67	-79.85
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NN4CCCC4=C3)=C2)C=C1	REAL300018088662	0	43	-1.0	-70.61	364.07	7.21	-63.40
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NN4CCCC4=C3)=C2)C=C1	REAL300018088662	1	44	0.0	-84.69	367.21	8.58	-76.11
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NC=C(C(F)(F)F)S3)=C2)C=C1	REAL300018088663	0	38	-1.0	-59.77	363.16	7.02	-52.75
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NC=C(C(F)(F)F)S3)=C2)C=C1	REAL300018088663	1	39	0.0	-85.58	366.03	8.38	-77.20
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC(F)=C3OC(F)F)=C2)C=C1	REAL300018088664	0	44	0.0	-88.04	385.07	9.79	-78.25
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=CC(F)=C3OC(F)F)=C2)C=C1	REAL300018088664	1	43	-1.0	-63.94	382.10	8.39	-55.55
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088665	0	48	0.0	-98.44	399.96	11.72	-86.72
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCCCC(C4=CC=CC=C4)C3)=C2)C=C1	REAL300018088666	0	56	0.0	-81.77	429.34	13.38	-68.39
CC(C)C1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018088667	0	49	0.0	-77.93	382.34	10.84	-67.09
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC4=CC=CN=C4O3)=C2)C=C1	REAL300018088668	0	42	0.0	-86.96	363.39	7.55	-79.41
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCCC3C3=CC=C(Cl)C=C3)=C2)C=C1	REAL300018088669	0	50	0.0	-80.57	409.93	13.27	-67.30
CC1=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CC=C1N1C=NC=N1	REAL300018088670	0	49	0.0	-92.72	414.97	13.60	-79.12
CC1CCCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018088671	0	49	0.0	-79.62	371.10	10.44	-69.18
CCC1CCCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018088672	0	52	0.0	-79.66	389.63	11.09	-68.57
CC1(C)CCCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018088673	0	52	0.0	-78.74	379.03	10.65	-68.09
CC(C)(C)C1CCCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300018088674	0	58	0.0	-78.96	421.22	11.98	-66.98
CC1CC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC[N@@H+]1C	REAL300018088675	0	49	1.0	-135.01	375.39	9.81	-125.20
CC1CC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC[N@H+]1C	REAL300018088675	1	49	1.0	-135.12	375.36	9.80	-125.32
CC1CC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CCN1C	REAL300018088675	1	48	0.0	-78.29	372.68	7.51	-70.78
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC4=CC(F)=CC=C4O3)=C2)C=C1	REAL300018088676	0	43	0.0	-87.50	375.04	10.66	-76.84
CC([NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C1CCCO1	REAL300018088677	0	44	0.0	-79.54	349.33	8.12	-71.42
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(OCC(F)F)C=C3)=C2)C=C1	REAL300018088678	0	47	0.0	-88.29	405.04	10.60	-77.69
COCC1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088679	0	47	0.0	-84.00	395.74	9.79	-74.21
CN(C)CC1=NC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CS1	REAL300018088680	0	46	-1.0	-60.99	398.80	5.19	-55.80
CN(C)CC1=NC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CS1	REAL300018088680	1	47	0.0	-78.44	403.29	6.75	-71.69
CC1=CC=C(CC[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018088681	0	46	0.0	-82.84	383.59	11.53	-71.31
CCCCC(C)C(C)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088682	0	51	0.0	-78.33	391.71	10.98	-67.35
COC1=CC(C)=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1OC	REAL300018088683	0	51	0.0	-88.65	414.18	9.89	-78.76
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC=C3C3CC3)=C2)C=C1	REAL300018088684	0	47	0.0	-81.50	383.69	12.07	-69.43
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CCC3=CC=C(F)C=C3F)=C2)C=C1	REAL300018088685	0	43	0.0	-88.59	374.05	10.95	-77.64
CC1=CC(C)=CC(CC[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088686	0	49	0.0	-83.02	405.00	12.18	-70.84
CC(CCC1=CSC=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088687	0	46	0.0	-80.43	387.62	11.14	-69.29
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CNN=C3C3=CSC=C3)=C2)C=C1	REAL300018088688	0	44	0.0	-82.38	387.16	8.94	-73.44
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(C4=CC=CC=N4)=NN3)=C2)C=C1	REAL300018088689	0	46	0.0	-90.09	396.86	8.31	-81.78
CC(CC1=CN(C)N=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088690	0	46	0.0	-78.40	378.77	9.14	-69.26
CN1N=CC2=CC(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=CN=C21	REAL300018088691	0	45	0.0	-93.72	384.98	9.20	-84.52
CC(CCC1=CC=C(F)C=C1F)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088692	0	49	0.0	-83.67	409.51	12.31	-71.36
COCC(CC1CCOCC1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088693	0	54	0.0	-78.59	419.00	8.27	-70.32
CN1C=C(CCC[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018088694	0	46	0.0	-85.74	386.50	9.42	-76.32
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCCC3C3=CC=CC=C3Cl)=C2)C=C1	REAL300018088695	0	50	0.0	-76.42	412.51	12.76	-63.66
CC1CCC2=C(C1)SC(C[NH2+]CC1=CC=CC(N3C=CC(C(=O)[O-])=N3)=C1)=N2	REAL300018088696	0	49	0.0	-79.46	410.02	10.42	-69.04
CC1CCC2=C(C1)SC(CNCC1=CC=CC(N3C=CC(C(=O)[O-])=N3)=C1)=N2	REAL300018088696	1	48	-1.0	-61.14	406.86	9.05	-52.09
CCC1=CN=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018088697	0	41	-1.0	-65.69	365.77	7.43	-58.26
CCC1=CN=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)S1	REAL300018088697	1	42	0.0	-83.61	368.92	8.79	-74.82
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(F)N=C3)=C2)C=C1	REAL300018088698	0	39	0.0	-94.67	341.94	8.22	-86.45
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC=C3N3CCCCC3)=C2)C=C1	REAL300018088699	0	55	0.0	-80.78	434.53	12.12	-68.66
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCC4COCCC4C3)=C2)C=C1	REAL300018088700	0	51	0.0	-81.18	392.33	9.42	-71.76
CC1(C)CC2(CC([NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)C2)CO1	REAL300018088701	0	51	0.0	-83.07	404.54	9.63	-73.44
CC1CC2(CC([NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)C2)CO1	REAL300018088702	0	48	0.0	-82.33	384.42	8.96	-73.37
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCOC4=CC=CC=C4C3)=C2)C=C1	REAL300018088703	0	48	0.0	-82.80	385.30	10.31	-72.49
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCCC4=C(C=CS4)C3)=C2)C=C1	REAL300018088704	0	47	0.0	-83.32	384.52	11.26	-72.06
CN1C=NC2=CC=CC(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=C21	REAL300018088705	0	46	0.0	-91.09	379.08	11.33	-79.76
COC1=CC=C(C)C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088706	0	47	0.0	-81.73	385.06	9.99	-71.74
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NOC(C4CCC4)=C3)=C2)C=C1	REAL300018088707	0	45	-1.0	-68.13	382.67	8.96	-59.17
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NOC(C4CCC4)=C3)=C2)C=C1	REAL300018088707	1	46	0.0	-86.53	385.83	10.30	-76.23
CC1(C2=CC(CNCC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=NO2)CC1	REAL300018088708	0	45	-1.0	-68.14	385.11	8.85	-59.29
CC1(C2=CC(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=NO2)CC1	REAL300018088708	1	46	0.0	-86.70	388.26	10.22	-76.48
CCC1=CC=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088709	0	46	0.0	-81.74	374.16	11.35	-70.39
CC1=CC(F)=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088710	0	43	0.0	-84.70	368.55	10.80	-73.90
CC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C)=C1C	REAL300018088711	0	49	0.0	-81.75	390.23	11.79	-69.96
CC(C)(C)C1=CC=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088712	0	52	0.0	-78.17	395.06	12.42	-65.75
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C4CCCCCN34)=C2)C=C1	REAL300018088713	0	50	0.0	-90.53	396.82	10.46	-80.07
COC1=CC=C2SC(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=CC2=C1	REAL300018088714	0	47	0.0	-85.34	407.67	10.90	-74.44
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CON=C3C3CC3)=C2)C=C1	REAL300018088715	0	43	0.0	-89.29	368.77	9.67	-79.62
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CON=C3C3CC3)=C2)C=C1	REAL300018088715	1	42	-1.0	-62.78	365.79	8.30	-54.48
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(C4=CC=CC=C4)=NO3)=C2)C=C1	REAL300018088716	0	46	0.0	-89.85	395.70	11.23	-78.62
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC(C4=CC=CC=C4)=NO3)=C2)C=C1	REAL300018088716	1	45	-1.0	-63.16	392.55	9.86	-53.30
CCN1CCC2=CC(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=CC=C21	REAL300018088717	0	52	0.0	-84.01	413.12	10.20	-73.81
CC1(C)CC2(CO1)CCC([NH2+]CC1=CC=CC(N3C=CC(C(=O)[O-])=N3)=C1)CC2	REAL300018088718	0	57	0.0	-84.91	428.13	10.41	-74.50
CSC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1Cl	REAL300018088719	0	44	0.0	-91.12	395.90	11.53	-79.59
CC1=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CC=C1C1CC1	REAL300018088720	0	50	0.0	-82.80	407.76	12.69	-70.11
COC1=CC=CC2=C1CCCC([NH2+]CC1=CC=CC(N3C=CC(C(=O)[O-])=N3)=C1)C2	REAL300018088721	0	54	0.0	-85.35	419.89	11.47	-73.88
CCOC1=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CC=N1	REAL300018088722	0	46	0.0	-87.32	389.62	7.71	-79.61
CC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1C1CC1	REAL300018088723	0	50	0.0	-82.69	407.11	12.69	-70.00
CC(C)CC1CCCC1[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088724	0	52	0.0	-78.02	401.66	11.51	-66.51
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC(C4CCC4)C3)=C2)C=C1	REAL300018088725	0	47	0.0	-79.49	377.40	11.08	-68.41
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=C(C4CCOCC4)O3)=C2)C=C1	REAL300018088726	0	50	0.0	-87.90	413.02	6.53	-81.37
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CN=C(C4CCOCC4)O3)=C2)C=C1	REAL300018088726	1	49	-1.0	-64.94	409.86	5.16	-59.78
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NOC(C4CC4)=C3)=C2)C=C1	REAL300018088727	0	42	-1.0	-68.27	366.09	8.44	-59.83
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NOC(C4CC4)=C3)=C2)C=C1	REAL300018088727	1	43	0.0	-79.75	369.31	9.80	-69.95
CC1OC2=CC=C(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)C=C2C1C	REAL300018088728	0	51	0.0	-86.17	414.07	11.17	-75.00
CC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1OC(F)F	REAL300018088729	0	47	0.0	-81.55	400.01	10.39	-71.16
CC(C)C1=CC=C(O)C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088730	0	50	0.0	-81.42	408.62	9.37	-72.05
CC1=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)NN=C1C(F)(F)F	REAL300018088731	0	43	0.0	-94.60	378.45	8.02	-86.58
CC1=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)NN=C1C(F)(F)F	REAL300018088731	1	42	-1.0	-63.33	377.27	6.63	-56.70
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCC4(CCC4)CC3)=C2)C=C1	REAL300018088732	0	50	0.0	-80.11	383.47	11.10	-69.01
CC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1O	REAL300018088733	0	44	0.0	-83.99	371.77	7.97	-76.02
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NC(C4CC4)=CS3)=C2)C=C1	REAL300018088734	0	42	-1.0	-60.65	373.16	7.92	-52.73
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NC(C4CC4)=CS3)=C2)C=C1	REAL300018088734	1	43	0.0	-79.99	376.32	9.28	-70.71
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CN(CC4CC4)N=N3)=C2)C=C1	REAL300018088735	0	45	-1.0	-62.42	387.12	7.60	-54.82
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN(CC4CC4)N=N3)=C2)C=C1	REAL300018088735	1	46	0.0	-82.67	390.27	8.97	-73.70
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C4CCOC4=C3)=C2)C=C1	REAL300018088736	0	45	0.0	-83.76	376.53	9.91	-73.85
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NC4=C(CCCC4)N3)=C2)C=C1	REAL300018088737	0	46	-1.0	-60.69	380.53	7.79	-52.90
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NC4=C(CCCC4)N3)=C2)C=C1	REAL300018088737	1	47	0.0	-81.53	383.69	9.14	-72.39
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C4COCCC4=C3)=C2)C=C1	REAL300018088738	0	48	0.0	-85.40	394.45	10.15	-75.25
CC1=CC=CC(F)=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088739	0	43	0.0	-76.36	363.00	10.60	-65.76
CC1=CC=CC(F)=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088739	1	42	-1.0	-57.51	359.84	9.25	-48.26
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC=C3C3CCC3)=C2)C=C1	REAL300018088740	0	50	0.0	-82.74	400.11	12.55	-70.19
CN1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C2CCOCC2)=N1	REAL300018088741	0	54	0.0	-89.96	438.46	9.21	-80.75
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN=CC(C4=CC=CN=C4)=C3)=C2)C=C1	REAL300018088742	0	48	0.0	-91.52	404.96	9.91	-81.61
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC(COCC4=CC=CC=C4)C3)=C2)C=C1	REAL300018088743	0	54	0.0	-84.91	442.89	12.09	-72.82
CSC1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088744	0	44	0.0	-82.37	380.89	11.08	-71.29
CC(C)(C)N1N=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088745	0	49	0.0	-85.97	388.08	9.67	-76.30
CC(C)(C)N1N=CC=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088745	1	48	-1.0	-61.81	388.49	8.87	-52.94
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCC4=CC(Cl)=CC=C4C3)=C2)C=C1	REAL300018088746	0	47	0.0	-86.10	394.70	12.13	-73.97
CC1(C)C2CC([NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)CC21	REAL300018088747	0	47	0.0	-82.06	366.01	10.61	-71.45
CC(C)C1=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N(C)N=C1	REAL300018088748	0	49	0.0	-88.41	402.89	9.56	-78.85
CCC([NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1)C(C)CC1=CC=CC=C1	REAL300018088749	0	55	0.0	-77.65	425.91	13.17	-64.48
CCN1C=CC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088750	0	42	-1.0	-61.41	361.99	7.28	-54.13
CCN1C=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088750	1	43	0.0	-83.43	365.08	8.65	-74.78
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(CC4CC4)S3)=C2)C=C1	REAL300018088751	0	47	0.0	-82.41	405.87	12.32	-70.09
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(OC4CC4)C=C3)=C2)C=C1	REAL300018088752	0	48	0.0	-87.02	401.22	11.04	-75.98
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(C4CC4)C(C4CC4)=C3)=C2)C=C1	REAL300018088753	0	54	0.0	-83.53	435.64	14.09	-69.44
C[NH+](C)CCC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018088754	0	55	1.0	-117.93	441.51	12.81	-105.12
CC1=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)OC2=CC=C(F)C=C12	REAL300018088755	0	46	0.0	-89.75	395.38	11.29	-78.46
CC(CC1=CC=C(Cl)C=C1F)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088756	0	46	0.0	-81.83	394.80	12.21	-69.62
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088757	0	50	0.0	-92.23	420.75	11.19	-81.04
CCCN1C=CC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088758	0	45	-1.0	-61.15	383.49	8.04	-53.11
CCCN1C=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088758	1	46	0.0	-83.41	386.58	9.41	-74.00
CC(C)N1C=CC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088759	0	45	-1.0	-68.37	380.62	7.80	-60.57
CC(C)N1C=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088759	1	46	0.0	-83.06	383.77	9.17	-73.89
CC(C)(C)C1=CN=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088760	0	51	0.0	-85.00	412.08	10.56	-74.44
CCC(CC)C(C)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088761	0	48	0.0	-76.91	362.58	10.54	-66.37
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NN(CC(F)(F)F)C=C3)=C2)C=C1	REAL300018088762	0	42	-1.0	-62.82	379.86	7.77	-55.05
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NN(CC(F)(F)F)C=C3)=C2)C=C1	REAL300018088762	1	43	0.0	-88.50	382.96	9.14	-79.36
CN1C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=NC2=C1CCCC2	REAL300018088763	0	49	-1.0	-61.89	400.24	9.38	-52.51
CN1C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=NC2=C1CCCC2	REAL300018088763	1	50	0.0	-89.83	403.46	10.74	-79.09
CN1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C(F)(F)F)=N1	REAL300018088764	0	43	0.0	-92.48	377.51	8.85	-83.63
CN1C=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C(F)(F)F)=N1	REAL300018088764	1	42	-1.0	-61.49	374.48	7.47	-54.02
CC1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088765	0	42	0.0	-78.19	357.31	8.86	-69.33
CC1=CC=CC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088765	1	41	-1.0	-63.61	354.09	7.48	-56.13
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC4=CC=CC=C4C=N3)=C2)C=C1	REAL300018088766	0	45	0.0	-84.69	381.83	10.49	-74.20
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC4=CC=CC=C4C=N3)=C2)C=C1	REAL300018088766	1	44	-1.0	-64.21	378.67	9.13	-55.08
COC1=NC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CC=C1C	REAL300018088767	0	46	0.0	-86.89	387.97	7.46	-79.43
COC1=NC(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=CC=C1C	REAL300018088767	1	45	-1.0	-63.80	384.82	6.09	-57.71
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC(C(F)F)=C3F)=C2)C=C1	REAL300018088768	0	43	0.0	-79.95	379.27	10.99	-68.96
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=CC(C(F)F)=C3F)=C2)C=C1	REAL300018088768	1	42	-1.0	-70.43	376.17	9.64	-60.79
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC4=C3COCC4)=C2)C=C1	REAL300018088769	0	48	0.0	-85.74	387.46	10.06	-75.68
CCOC1=CC=C(Cl)C=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088770	0	47	0.0	-80.02	407.46	10.88	-69.14
CCOC1=CC=C(Cl)C=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088770	1	46	-1.0	-61.91	404.59	9.49	-52.42
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CNN=C3C3=CC=CC(F)=C3)=C2)C=C1	REAL300018088771	0	47	0.0	-87.14	403.03	10.00	-77.14
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC4=C(CCCC4)O3)=C2)C=C1	REAL300018088772	0	47	0.0	-83.72	384.96	10.90	-72.82
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC4=C(CCCC4)O3)=C2)C=C1	REAL300018088772	1	46	-1.0	-65.03	381.80	9.53	-55.50
CCC(C)N1N=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088773	0	49	0.0	-87.46	401.99	9.85	-77.61
CCC(C)N1N=CC=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088773	1	48	-1.0	-61.79	398.84	8.47	-53.32
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CN(C4CCCCC4)N=C3)=C2)C=C1	REAL300018088774	0	53	0.0	-82.79	425.34	11.11	-71.68
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC4CCCCC4C3)=C2)C=C1	REAL300018088775	0	50	0.0	-78.59	385.11	11.32	-67.27
COC1=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=CC=C1C(C)(C)C	REAL300018088776	0	56	0.0	-78.37	433.76	11.80	-66.57
CN1C=C(Br)N=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088777	0	39	-1.0	-59.45	358.88	7.56	-51.89
CN1C=C(Br)N=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088777	1	40	0.0	-94.14	362.89	8.95	-85.19
COC1=CC(C)=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018088778	0	46	0.0	-89.09	382.96	7.38	-81.71
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O=C([O-])C1=NN(C2=CC=CC(CNCC3=NC4=CC=CC=C4S3)=C2)C=C1	REAL300018088779	1	41	-1.0	-68.53	369.24	8.15	-60.38
COC1=CC=CC(C2CC([NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)C2)=C1	REAL300018088780	0	51	0.0	-84.98	414.02	11.16	-73.82
CC1=NOC(C2CC([NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)C2)=N1	REAL300018088781	0	45	0.0	-87.52	379.78	7.56	-79.96
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC(C4CCOCC4)C3)=C2)C=C1	REAL300018088782	0	51	0.0	-81.95	402.03	9.81	-72.14
CCCN1C=NC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088783	0	46	0.0	-87.23	379.00	10.96	-76.27
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC=CC3=CC=C4OCOC4=C3)=C2)C=C1	REAL300018088784	0	47	0.0	-88.74	397.78	10.02	-78.72
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COC1=CC=C(CC(C)[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C)=C1	REAL300018088786	0	53	0.0	-77.22	421.01	11.16	-66.06
CCC1=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=NN1CC	REAL300018088787	0	49	0.0	-81.25	400.10	9.98	-71.27
CC1=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C(F)(F)F)=CO1	REAL300018088788	0	43	0.0	-86.39	380.02	9.85	-76.54
CC1=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C(F)(F)F)=CO1	REAL300018088788	1	42	-1.0	-67.85	378.22	8.46	-59.39
CC(F)(F)C1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088789	0	46	0.0	-84.59	393.88	11.59	-73.00
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(C4=CSC=C4)N=C3)=C2)C=C1	REAL300018088790	0	46	0.0	-87.72	403.61	10.84	-76.88
CN1C=C(C2=NNC=C2C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018088791	0	47	0.0	-82.23	400.97	7.78	-74.45
COC1=CC=C(CCC(C)[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C)=C1	REAL300018088792	0	56	0.0	-85.96	442.46	11.98	-73.98
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC4CCCCCC4C3)=C2)C=C1	REAL300018088793	0	53	0.0	-81.03	392.56	11.63	-69.40
CC1CCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)CC2=CC=CC=C21	REAL300018088794	0	53	0.0	-83.02	408.51	12.53	-70.49
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(C4=CSC=C4)C=C3)=C2)C=C1	REAL300018088795	0	47	0.0	-85.23	406.24	12.48	-72.75
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC4=CC(Cl)=CC=C43)=C2)C=C1	REAL300018088796	0	46	0.0	-86.97	398.34	12.69	-74.28
C=CCC1=CC=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088797	0	47	0.0	-81.36	387.80	11.93	-69.43
COCC1=CC=CC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088798	0	47	0.0	-84.72	387.17	9.91	-74.81
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C4CCOCC4=C3)=C2)C=C1	REAL300018088799	0	48	0.0	-85.24	394.44	10.15	-75.09
CC1=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)SC2=CC(F)=CC=C12	REAL300018088800	0	46	0.0	-89.11	401.22	12.20	-76.91
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(C4=CC=NC=C4)=NN3)=C2)C=C1	REAL300018088801	0	46	0.0	-94.12	395.30	8.24	-85.88
COC1=CC=C(F)C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1OC	REAL300018088802	0	47	-1.0	-63.06	401.87	7.98	-55.08
COC1=CC=C(F)C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1OC	REAL300018088802	1	48	0.0	-78.40	406.04	9.39	-69.01
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC=CC3=CC=NC=C3)=C2)C=C1	REAL300018088803	0	43	0.0	-88.96	366.80	9.61	-79.35
CCN1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C2CC2)=N1	REAL300018088804	0	50	0.0	-87.67	417.09	10.92	-76.75
CCC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N=C1	REAL300018088805	0	45	0.0	-84.16	378.57	9.65	-74.51
CCC1=CC=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)N=C1	REAL300018088805	1	44	-1.0	-63.04	375.42	8.29	-54.75
COC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1OCCO	REAL300018088806	0	52	0.0	-91.83	432.65	7.10	-84.73
CN1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C(C2=CC=NN2C)=N1	REAL300018088807	0	50	0.0	-82.50	426.20	8.99	-73.51
CC(C)(C)C1=NOC=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088808	0	48	0.0	-91.84	388.26	9.83	-82.01
CC(C)(C)C1=NOC=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088808	1	47	-1.0	-64.16	384.58	9.20	-54.96
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC4=CN=CC=C4C=C3)=C2)C=C1	REAL300018088809	0	45	0.0	-91.14	381.68	10.55	-80.59
CC1=CC2=CC=CC(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=C2O1	REAL300018088810	0	46	0.0	-84.43	389.96	11.22	-73.21
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=CC(F)=C3C(F)(F)F)=C2)C=C1	REAL300018088811	0	43	0.0	-88.10	374.47	11.19	-76.91
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CON=C3C3CCC3)=C2)C=C1	REAL300018088812	0	46	0.0	-90.35	385.44	10.15	-80.20
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CON=C3C3CCC3)=C2)C=C1	REAL300018088812	1	45	-1.0	-62.53	382.23	8.78	-53.75
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(C(F)(F)F)C=C3F)=C2)C=C1	REAL300018088813	0	43	0.0	-83.77	384.97	11.10	-72.67
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=C(C(F)(F)F)C=C3F)=C2)C=C1	REAL300018088813	1	42	-1.0	-56.97	381.84	9.73	-47.24
CC(C)OC1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1F	REAL300018088814	0	50	0.0	-92.94	416.20	10.99	-81.95
CC1=NN(C2CCCC2)C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088815	0	53	0.0	-91.34	428.83	11.15	-80.19
CC1=NN(C2CCCC2)C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1	REAL300018088815	1	52	-1.0	-64.91	425.68	9.78	-55.13
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=NN3CC(F)F)=C2)C=C1	REAL300018088816	0	43	0.0	-96.25	371.57	8.86	-87.39
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC=NN3CC(F)F)=C2)C=C1	REAL300018088816	1	42	-1.0	-62.11	373.18	7.45	-54.66
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC4=C[NH+]=CC=C4N3)=C2)C=C1	REAL300018088817	0	44	1.0	-124.61	370.79	8.73	-115.88
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O=C([O-])C1=NN(C2=CC=CC(CNCC3=CN(C4=CC=CC(F)=C4)N=C3)=C2)C=C1	REAL300018088818	1	46	-1.0	-64.72	402.76	9.99	-54.73
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NN(C4CCC4)C=C3)=C2)C=C1	REAL300018088819	0	46	-1.0	-61.11	385.80	8.38	-52.73
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NN(C4CCC4)C=C3)=C2)C=C1	REAL300018088819	1	47	0.0	-78.25	388.96	9.75	-68.50
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NN(CC(F)F)C=C3)=C2)C=C1	REAL300018088820	0	42	-1.0	-72.17	373.77	7.60	-64.57
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NN(CC(F)F)C=C3)=C2)C=C1	REAL300018088820	1	43	0.0	-88.09	376.93	8.96	-79.13
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NN(C4CC4(F)F)C=C3)=C2)C=C1	REAL300018088821	0	43	-1.0	-64.89	383.50	8.14	-56.75
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NN(C4CC4(F)F)C=C3)=C2)C=C1	REAL300018088821	1	44	0.0	-89.26	386.60	9.51	-79.75
CC1=CN(C)C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088822	0	42	-1.0	-71.26	359.16	7.67	-63.59
CC1=CN(C)C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=N1	REAL300018088822	1	43	0.0	-89.64	362.32	9.03	-80.61
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC4CCCC(C4)C3)=C2)C=C1	REAL300018088823	0	50	0.0	-78.81	374.45	10.85	-67.96
O=C([O-])C1=NN(C2=CC=CC(CNCC3=NN(C4CCCC4)C=C3)=C2)C=C1	REAL300018088824	0	49	-1.0	-62.58	403.37	9.06	-53.52
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=NN(C4CCCC4)C=C3)=C2)C=C1	REAL300018088824	1	50	0.0	-83.04	406.44	10.41	-72.63
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=C4OC=CC4=C(F)C=C3)=C2)C=C1	REAL300018088825	0	43	0.0	-89.63	374.50	10.46	-79.17
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=C4OC=CC4=CC(Cl)=C3)=C2)C=C1	REAL300018088826	0	43	0.0	-84.39	384.80	10.90	-73.49
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC=CC3=CC=CC=C3)=C2)C=C1	REAL300018088827	0	44	0.0	-82.90	371.72	11.37	-71.53
COC1=CC=C2SC(C[NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=NC2=C1	REAL300018088828	0	46	0.0	-83.36	401.86	8.80	-74.56
COC1=CC=C2SC(CNCC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)=NC2=C1	REAL300018088828	1	45	-1.0	-63.35	398.71	7.43	-55.92
CN1N=C(CNCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1C1=CC=CO1	REAL300018088829	0	46	-1.0	-64.56	399.21	8.02	-56.54
CN1N=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1C1=CC=CO1	REAL300018088829	1	47	0.0	-82.79	402.36	9.39	-73.40
O=C([O-])C1=NN(C2=CC=CC(CNCC3=C(Cl)C=CC4=C3OCO4)=C2)C=C1	REAL300018088830	0	42	-1.0	-64.82	377.66	7.77	-57.05
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=C(Cl)C=CC4=C3OCO4)=C2)C=C1	REAL300018088830	1	43	0.0	-78.02	380.81	9.13	-68.89
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(C4CCCCC4)C=C3)=C2)C=C1	REAL300018088831	0	56	0.0	-82.12	442.53	13.88	-68.24
CC1=NN(C2CCC2)C=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088832	0	50	0.0	-87.04	408.48	10.44	-76.60
COC1=CC=CC=C1C=CC[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088833	0	48	0.0	-81.79	400.09	10.72	-71.07
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(C4=CC=CC=N4)N=C3)=C2)C=C1	REAL300018088834	0	48	0.0	-91.49	409.86	10.41	-81.08
CN1N=C(C2=CC=CO2)C=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088835	0	47	0.0	-95.41	404.04	9.32	-86.09
CC(C)(C)N1CCCC([NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018088836	0	54	0.0	-78.71	403.89	8.58	-70.13
CC(C)(C)[N@@H+]1CCCC(NCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018088836	1	54	0.0	-78.15	403.94	9.47	-68.68
CC(C)(C)[N@H+]1CCCC(NCC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C1	REAL300018088836	1	54	0.0	-69.03	401.36	10.09	-58.94
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(CC4=CC=CC=C4)C=C3)=C2)C=C1	REAL300018088837	0	53	0.0	-83.68	443.47	14.53	-69.15
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC(C4=CC=CC=C4)=CC=N3)=C2)C=C1	REAL300018088838	0	49	0.0	-86.31	410.27	11.67	-74.64
O=C([O-])C1=NN(C2=CC=CC(CNCC3=CC(C4=CC=CC=C4)=CC=N3)=C2)C=C1	REAL300018088838	1	48	-1.0	-63.07	407.17	10.30	-52.77
CC1=CC=C(C2CCC([NH2+]CC3=CC=CC(N4C=CC(C(=O)[O-])=N4)=C3)CC2)C=C1	REAL300018088839	0	56	0.0	-83.04	438.22	13.58	-69.46
COC1=CC(C)=CC(OC)=C1C[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088840	0	51	0.0	-73.65	418.45	9.44	-64.21
COC1=CC(C)=CC(OC)=C1CNCC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088840	1	50	-1.0	-64.74	415.30	8.08	-56.66
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(CF)C=C3)=C2)C=C1	REAL300018088841	0	43	0.0	-85.27	368.66	10.88	-74.39
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C4SC=CC4=C3)=C2)C=C1	REAL300018088842	0	43	0.0	-87.91	377.60	11.44	-76.47
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC=C(C4=CC=NC=C4)C=C3)=C2)C=C1	REAL300018088843	0	49	0.0	-88.81	410.09	11.73	-77.08
CC(CC1=CN(C)N=C1)[NH2+]CC1=CC=CC(N2C=CC(C(=O)[O-])=N2)=C1	REAL300018088844	0	46	0.0	-78.40	378.77	9.14	-69.26
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CC4CC=CCC4C3)=C2)C=C1	REAL300018088845	0	48	0.0	-79.98	376.90	11.21	-68.77
CC1=CC=CC(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)=C1C(F)(F)F	REAL300018088846	0	46	0.0	-82.68	385.52	11.69	-70.99
C=CCN1C=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=N1	REAL300018088847	0	44	0.0	-87.74	377.83	9.28	-78.46
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]CC3=CC4=NNC=C4C=C3)=C2)C=C1	REAL300018088848	0	43	0.0	-85.82	366.93	8.78	-77.04
CCC(C)C1=CC=C(C[NH2+]CC2=CC=CC(N3C=CC(C(=O)[O-])=N3)=C2)C=C1	REAL300018088849	0	52	0.0	-82.12	419.34	12.66	-69.46
O=C([O-])C1=NN(C2=CC=CC(C[NH2+]C3CCC4(C3)CCOCC4)=C2)C=C1	REAL300018088850	0	51	0.0	-82.33	390.91	9.32	-73.01
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COCC1(C(=O)[O-])CCC[N@H+](CC(C)CC2=CC=CC=C2)C1	REAL300018088866	0	49	0.0	-48.33	359.53	10.56	-37.77
COCC1(C(=O)[O-])CCC[N@@H+](CC(C)CC2=CC=CC=C2)C1	REAL300018088866	1	49	0.0	-46.86	360.57	10.53	-36.33
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COCC1(C(=O)[O-])CCC[N@@H+](CC2=CN(C)N=C2C2CCCCC2)C1	REAL300018088868	1	56	0.0	-47.84	409.59	10.76	-37.08
COCC1(C(=O)[O-])CCC[N@H+](CC2=CN(CC3=CC=CN=C3)N=N2)C1	REAL300018088869	0	48	0.0	-57.92	375.01	7.76	-50.16
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CN(CC3=CC=CN=C3)N=N2)C1	REAL300018088869	1	48	0.0	-61.45	375.83	6.95	-54.50
COCC1(C(=O)[O-])CCCN(CC2=CN(CC3=CC=CN=C3)N=N2)C1	REAL300018088869	1	47	-1.0	-53.62	372.29	5.44	-48.18
COCC1(C(=O)[O-])CCC[N@H+](CC2=CN(C3=CC=C(Cl)C(Cl)=C3)N=N2)C1	REAL300018088870	0	46	0.0	-45.71	389.12	9.44	-36.27
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CN(C3=CC=C(Cl)C(Cl)=C3)N=N2)C1	REAL300018088870	1	46	0.0	-62.24	387.55	9.92	-52.32
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COCC1(C(=O)[O-])CCC[N@H+](CC2=NC=C(C(C)C)S2)C1	REAL300018088871	0	45	0.0	-49.31	350.37	7.73	-41.58
COCC1(C(=O)[O-])CCC[N@@H+](CC2=NC=C(C(C)C)S2)C1	REAL300018088871	1	45	0.0	-41.36	352.48	7.98	-33.38
COCC1(C(=O)[O-])CCCN(CC2=NC=C(C(C)C)S2)C1	REAL300018088871	1	44	-1.0	-51.83	351.77	5.97	-45.86
COCC1(C(=O)[O-])CCC[N@H+](CC2=CC=C(OCC(F)(F)F)C(F)=C2)C1	REAL300018088872	0	47	0.0	-56.40	378.78	9.92	-46.48
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC=C(OCC(F)(F)F)C(F)=C2)C1	REAL300018088872	1	47	0.0	-58.40	380.02	9.15	-49.25
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COCC1(C(=O)[O-])CCC[N@@H+](CC=CC2=CC=C(F)C=C2F)C1	REAL300018088873	1	44	0.0	-43.13	347.34	10.70	-32.43
COCC1(C(=O)[O-])CCC[N@H+](CC2=C(Br)C=CS2)C1	REAL300018088874	0	37	0.0	-43.92	312.96	8.13	-35.79
COCC1(C(=O)[O-])CCC[N@@H+](CC2=C(Br)C=CS2)C1	REAL300018088874	1	37	0.0	-36.63	306.48	8.62	-28.01
COCC1(C(=O)[O-])CCC[N@H+](CC2=CC(Br)=CC3=C2OCC3)C1	REAL300018088875	0	45	0.0	-43.71	359.76	9.67	-34.04
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC(Br)=CC3=C2OCC3)C1	REAL300018088875	1	45	0.0	-42.21	356.03	9.03	-33.18
COCC1(C(=O)[O-])CCCN(CC2=CC(Br)=CC3=C2OCC3)C1	REAL300018088875	1	44	-1.0	-53.56	355.19	6.95	-46.61
COCC1(C(=O)[O-])CCC[N@H+](CCC2=CC=C(C(C)C)C=C2)C1	REAL300018088876	0	52	0.0	-40.69	381.32	11.87	-28.82
COCC1(C(=O)[O-])CCC[N@@H+](CCC2=CC=C(C(C)C)C=C2)C1	REAL300018088876	1	52	0.0	-55.72	384.44	11.21	-44.51
COCC1(C(=O)[O-])CCC[N@H+](CC2=CN3C=C(C)C=CC3=N2)C1	REAL300018088877	0	46	0.0	-49.51	350.33	10.46	-39.05
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CN3C=C(C)C=CC3=N2)C1	REAL300018088877	1	46	0.0	-52.25	350.94	9.53	-42.72
COCC1(C(=O)[O-])CCC[N@H+](CC2=CN=C(C3=CC=C(Cl)C=C3)S2)C1	REAL300018088878	0	46	0.0	-47.48	385.12	10.06	-37.42
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CN=C(C3=CC=C(Cl)C=C3)S2)C1	REAL300018088878	1	46	0.0	-48.83	385.24	9.92	-38.91
COCC1(C(=O)[O-])CCCN(CC2=C(F)C=CC=C2OC(F)(F)F)C1	REAL300018088879	0	43	-1.0	-54.28	349.99	6.17	-48.11
COCC1(C(=O)[O-])CCC[N@H+](CC2=C(F)C=CC=C2OC(F)(F)F)C1	REAL300018088879	1	44	0.0	-47.77	350.28	8.22	-39.55
COCC1(C(=O)[O-])CCC[N@@H+](CC2=C(F)C=CC=C2OC(F)(F)F)C1	REAL300018088879	1	44	0.0	-41.88	350.94	8.20	-33.68
COCC1(C(=O)[O-])CCC[N@H+](CC2=CC=C3OC=CC3=C2)C1	REAL300018088880	0	43	0.0	-55.86	329.51	8.75	-47.11
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC=C3OC=CC3=C2)C1	REAL300018088880	1	43	0.0	-54.76	329.03	8.76	-46.00
COCC1(C(=O)[O-])CCC[N@H+](CC2=CC=C3C(=C2)CCN3CC2=CC=CC=C2)C1	REAL300018088881	0	59	0.0	-51.86	436.72	12.35	-39.51
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC=C3C(=C2)CCN3CC2=CC=CC=C2)C1	REAL300018088881	1	59	0.0	-52.39	437.87	12.50	-39.89
COCC1(C(=O)[O-])CCC[N@H+](CC2=NC=C(CN(C)C)S2)C1	REAL300018088882	0	47	0.0	-50.03	364.09	5.13	-44.90
COCC1(C(=O)[O-])CCC[N@@H+](CC2=NC=C(CN(C)C)S2)C1	REAL300018088882	1	47	0.0	-41.68	366.20	5.38	-36.30
COCC1(C(=O)[O-])CCC[N@H+](CC2=CN(C3=CC=C(C(F)(F)F)C=C3)N=C2)C1	REAL300018088883	0	50	0.0	-60.52	400.27	10.61	-49.91
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CN(C3=CC=C(C(F)(F)F)C=C3)N=C2)C1	REAL300018088883	1	50	0.0	-59.61	399.84	10.60	-49.01
COCC1(C(=O)[O-])CCC[N@H+](CC2=NOC(CN(C)C)=C2)C1	REAL300018088884	0	47	0.0	-41.66	356.46	5.61	-36.05
COCC1(C(=O)[O-])CCC[N@@H+](CC2=NOC(CN(C)C)=C2)C1	REAL300018088884	1	47	0.0	-51.41	354.16	5.97	-45.44
COCC1(C(=O)[O-])CCCN(CC2=NOC(CN(C)C)=C2)C1	REAL300018088884	1	46	-1.0	-51.56	356.19	3.37	-48.19
COCC1(C(=O)[O-])CCC[N@H+](CC2=CN(C3=CC=CC=C3C)N=N2)C1	REAL300018088885	0	49	0.0	-44.60	378.40	9.37	-35.23
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CN(C3=CC=CC=C3C)N=N2)C1	REAL300018088885	1	49	0.0	-55.96	376.88	9.10	-46.86
COCC1(C(=O)[O-])CCCN(CC2=CN(C3=CC=CC=C3C)N=N2)C1	REAL300018088885	1	48	-1.0	-54.86	373.31	7.61	-47.25
COCC1(C(=O)[O-])CCC[N@H+](CC2=CC=CN=C2N(C)C)C1	REAL300018088886	0	47	0.0	-51.01	352.03	7.68	-43.33
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC=CN=C2N(C)C)C1	REAL300018088886	1	47	0.0	-49.95	352.17	8.23	-41.72
COCCOCC1=CC=C(C[N@@H+]2CCCC(COC)(C(=O)[O-])C2)C=C1	REAL300018088887	0	54	0.0	-53.69	411.36	8.97	-44.72
COCCOCC1=CC=C(C[N@H+]2CCCC(COC)(C(=O)[O-])C2)C=C1	REAL300018088887	1	54	0.0	-46.06	412.12	9.11	-36.95
COCC1(C(=O)[O-])CCC[N@H+](CC2=C(Cl)C=C(Cl)C=C2N(C)C)C1	REAL300018088888	0	48	0.0	-36.51	384.18	9.14	-27.37
COCC1(C(=O)[O-])CCC[N@@H+](CC2=C(Cl)C=C(Cl)C=C2N(C)C)C1	REAL300018088888	1	48	0.0	-44.14	382.86	9.69	-34.45
COCC1(C(=O)[O-])CCCN(CC2=C(Cl)C=C(Cl)C=C2N(C)C)C1	REAL300018088888	1	47	-1.0	-49.80	381.10	7.04	-42.76
COCC1(C(=O)[O-])CCC[N@H+](CC2=CC=C(C3CCCC3)C=C2)C1	REAL300018088889	0	53	0.0	-42.83	385.85	12.37	-30.46
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC=C(C3CCCC3)C=C2)C1	REAL300018088889	1	53	0.0	-49.56	385.00	12.22	-37.34
COCC1(C(=O)[O-])CCC[N@H+](CC2=CC(F)=CC=C2OC)C1	REAL300018088890	0	44	0.0	-50.55	337.75	7.90	-42.65
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC(F)=CC=C2OC)C1	REAL300018088890	1	44	0.0	-41.41	331.69	8.78	-32.63
COCC1(C(=O)[O-])CCC[N@H+](CC2=CN(CC(F)F)N=C2)C1	REAL300018088891	0	43	0.0	-49.77	340.01	7.41	-42.36
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CN(CC(F)F)N=C2)C1	REAL300018088891	1	43	0.0	-49.65	339.70	7.34	-42.31
COCC1(C(=O)[O-])CCC[N@H+](CC2=CC=CC=C2C2=CC=NN2C)C1	REAL300018088892	0	50	0.0	-52.50	375.77	9.31	-43.19
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC=CC=C2C2=CC=NN2C)C1	REAL300018088892	1	50	0.0	-52.48	379.15	9.37	-43.11
COCC1(C(=O)[O-])CCC[N@H+](CC2=CC=C(C3CCC3)C=C2)C1	REAL300018088893	0	50	0.0	-43.19	367.32	11.74	-31.45
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC=C(C3CCC3)C=C2)C1	REAL300018088893	1	50	0.0	-44.92	368.62	10.98	-33.94
COCC1(C(=O)[O-])CCC[N@H+](CC2=C(Cl)C=CC=C2N2CCOCC2)C1	REAL300018088894	0	53	0.0	-35.85	397.39	8.13	-27.72
COCC1(C(=O)[O-])CCC[N@@H+](CC2=C(Cl)C=CC=C2N2CCOCC2)C1	REAL300018088894	1	53	0.0	-34.33	397.69	8.83	-25.50
COCC1(C(=O)[O-])CCC[N@H+](CC2=CC=CC=C2N2CCOC(C)C2)C1	REAL300018088895	0	56	0.0	-41.23	402.89	9.38	-31.85
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC=CC=C2N2CCOC(C)C2)C1	REAL300018088895	1	56	0.0	-44.22	410.16	8.84	-35.38
COCC1(C(=O)[O-])CCC[N@H+](CC2=C(C)N=C3SC=C(C4CC4)N32)C1	REAL300018088896	0	50	0.0	-51.06	383.57	10.34	-40.72
COCC1(C(=O)[O-])CCC[N@@H+](CC2=C(C)N=C3SC=C(C4CC4)N32)C1	REAL300018088896	1	50	0.0	-50.13	378.35	10.90	-39.23
COCC1(C(=O)[O-])CCC[N@H+](CC2=CC=C3CCCC3=N2)C1	REAL300018088897	0	46	0.0	-38.94	342.73	9.57	-29.37
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC=C3CCCC3=N2)C1	REAL300018088897	1	46	0.0	-49.16	342.70	9.17	-39.99
COCC1(C(=O)[O-])CCC[N@H+](CC2=CC=CC=C2C2=CC=CC=C2C)C1	REAL300018088898	0	53	0.0	-48.20	392.33	12.31	-35.89
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC=CC=C2C2=CC=CC=C2C)C1	REAL300018088898	1	53	0.0	-49.43	389.42	12.32	-37.11
COCC1(C(=O)[O-])CCC[N@H+](CC2=CC=NN2C2CCCC2)C1	REAL300018088899	0	50	0.0	-47.57	359.41	9.33	-38.24
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC=NN2C2CCCC2)C1	REAL300018088899	1	50	0.0	-48.24	370.99	8.89	-39.35
COCC1(C(=O)[O-])CCC[N@H+](CC2=CC=C(C3CC3)C=C2)C1	REAL300018088900	0	47	0.0	-50.02	350.08	11.11	-38.91
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC=C(C3CC3)C=C2)C1	REAL300018088900	1	47	0.0	-45.45	352.08	10.50	-34.95
COCC1(C(=O)[O-])CCC[N@H+](CC2=CN(C3=CC=CC(F)=C3)N=C2C)C1	REAL300018088901	0	50	0.0	-50.30	389.57	10.34	-39.96
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CN(C3=CC=CC(F)=C3)N=C2C)C1	REAL300018088901	1	50	0.0	-56.89	390.60	10.31	-46.58
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COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC=C(C(F)(F)F)C(C)=C2)C1	REAL300018088902	1	46	0.0	-49.98	357.28	9.90	-40.08
COCC1(C(=O)[O-])CCC[N@H+](CC2=CN=NN2C2=CC=CC=C2)C1	REAL300018088903	0	46	0.0	-51.14	349.20	7.80	-43.34
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CN=NN2C2=CC=CC=C2)C1	REAL300018088903	1	46	0.0	-52.66	353.10	8.75	-43.91
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COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC(F)=CC=C2Br)C1	REAL300018088926	1	40	0.0	-46.24	326.59	9.07	-37.17
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COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC=CC(C3=CC=CC=N3)=C2)C1	REAL300018088929	1	49	0.0	-51.05	372.47	10.88	-40.17
COCC1(C(=O)[O-])CCC[N@H+](CC2=C(C)N(C(C)(C)C)N=C2C)C1	REAL300018088930	0	55	0.0	-52.97	392.65	8.77	-44.20
COCC1(C(=O)[O-])CCC[N@@H+](CC2=C(C)N(C(C)(C)C)N=C2C)C1	REAL300018088930	1	55	0.0	-49.78	391.12	8.65	-41.13
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COCC1(C(=O)[O-])CCC[N@H+](CC2=CC=C(C)C=C2Br)C1	REAL300018088932	0	43	0.0	-48.93	341.03	9.68	-39.25
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC=C(C)C=C2Br)C1	REAL300018088932	1	43	0.0	-47.52	341.63	9.67	-37.85
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COCC1(C(=O)[O-])CCC[N@@H+](CC=CC2=CC=C(F)C=C2)C1	REAL300018088933	1	44	0.0	-48.18	343.10	9.91	-38.27
COCC1(C(=O)[O-])CCC[N@H+](CC2=NC=CC=C2C(F)(F)F)C1	REAL300018088934	0	42	0.0	-41.26	323.17	8.42	-32.84
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COCC1(C(=O)[O-])CCC[N@H+](CC2=CC3=CC(OC)=CC=C3O2)C1	REAL300018088935	0	47	0.0	-46.08	360.56	9.11	-36.97
COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC3=CC(OC)=CC=C3O2)C1	REAL300018088935	1	47	0.0	-50.62	359.51	9.01	-41.61
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COCC1(C(=O)[O-])CCC[N@@H+](CC2=COC3=CC=CC=C23)C1	REAL300018088937	1	43	0.0	-44.89	324.92	9.29	-35.60
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COCC1(C(=O)[O-])CCC[N@@H+](CC2=CN=C3C=CSC3=C2)C1	REAL300018088941	1	42	0.0	-55.84	333.56	7.82	-48.02
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COCC1(C(=O)[O-])CCC[N@@H+](CC2=CC=C(SC(F)F)C=C2)C1	REAL300018088999	1	44	0.0	-50.15	352.63	9.65	-40.50
COCC1(C(=O)[O-])CCC[N@H+](CC2=C(C)C=C(OC)N=C2C)C1	REAL300018089000	0	49	0.0	-53.68	357.10	5.94	-47.74
COCC1(C(=O)[O-])CCC[N@@H+](CC2=C(C)C=C(OC)N=C2C)C1	REAL300018089000	1	49	0.0	-51.76	357.28	6.57	-45.19
CC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1F	REAL300018090498	0	45	0.0	-43.92	356.33	11.32	-32.60
CC([NH2+]C1CCCCC1(C)C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090499	0	51	0.0	-30.95	354.20	10.91	-20.04
CC([NH2+]CC1=CC(Cl)=CC=C1[N+](=O)[O-])C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090501	0	44	0.0	-50.81	370.84	11.79	-39.02
CC(C)=CCCC(C)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090502	0	51	0.0	-35.22	369.74	11.51	-23.71
CC([NH2+]C1CC(C)(C)CC(C)(C)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090503	0	57	0.0	-37.77	399.36	11.85	-25.92
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090504	0	55	0.0	-42.73	419.34	12.78	-29.95
COC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C(Cl)=C1OC	REAL300018090505	0	50	0.0	-43.70	400.77	10.37	-33.33
CC([NH2+]CC1=CC=C(C2=CC=CS2)C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090506	0	49	0.0	-45.35	401.57	13.33	-32.02
CC([NH2+]CC1=CC2=CC=CC=C2S1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090507	0	45	0.0	-36.07	363.50	12.13	-23.94
CC(C)OC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018090508	0	52	0.0	-38.92	390.00	11.35	-27.57
CCCCCCCOC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018090509	0	64	0.0	-39.51	479.57	14.65	-24.86
CC(C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-])CC1=CC=C(C(C)(C)C)C=C1	REAL300018090510	0	63	0.0	-52.41	458.07	14.83	-37.58
CC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=CC=C1F	REAL300018090511	0	45	0.0	-39.81	352.84	11.29	-28.52
CC([NH2+]C1CC(C)CCC1C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090512	0	51	0.0	-34.33	356.22	11.03	-23.30
CC([NH2+]CC1=C2NC=CC2=CC=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090513	0	46	0.0	-37.55	357.47	10.59	-26.96
CC([NH2+]CC1=CSC([N+](=O)[O-])=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090514	0	41	0.0	-51.85	349.64	10.41	-41.44
CC([NH2+]CC1=CC=CC=C1N1CCOCC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090515	0	55	0.0	-41.04	414.16	10.17	-30.87
CC([NH2+]C1CC(C)CC(C)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090516	0	51	0.0	-50.44	359.19	10.81	-39.63
CC(C)CC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018090517	0	54	0.0	-42.66	411.03	13.28	-29.38
CC1=CC=C(C2=CC=CC(C[NH2+]C(C)C(CC3=CC=CC=C3)C(=O)[O-])=C2)C=C1	REAL300018090518	0	55	0.0	-45.11	425.21	14.69	-30.42
CC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=CC(C)=C1	REAL300018090519	0	48	0.0	-37.19	364.82	11.85	-25.34
COC1=CC=C(Br)C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090520	0	46	0.0	-38.04	379.14	10.58	-27.46
COC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300018090521	0	48	0.0	-53.39	385.12	11.34	-42.05
CC([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090522	0	42	0.0	-39.87	361.77	11.53	-28.34
CC1=CC=CC(C)=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090523	0	48	0.0	-41.50	362.98	11.66	-29.84
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090524	0	55	0.0	-39.70	418.06	14.61	-25.09
CC([NH2+]CC1=CC=CC(OC(F)F)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090525	0	46	0.0	-42.70	361.27	10.11	-32.59
CCOC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1OCC	REAL300018090526	0	56	0.0	-41.01	428.57	11.63	-29.38
CC(C)C1CCC([NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])CC1	REAL300018090527	0	54	0.0	-32.03	370.09	11.82	-20.21
CC([NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090528	0	45	0.0	-51.20	386.14	12.12	-39.08
CC([NH2+]CC1=CC=C(F)C=C1Br)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090529	0	42	0.0	-46.53	356.94	11.33	-35.20
CC([NH2+]CC1=CC=C2OC(F)(F)OC2=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090530	0	45	0.0	-49.91	369.20	9.71	-40.20
CC([NH2+]CC1=CC=NC2=CC=CC=C12)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090531	0	47	0.0	-48.30	370.68	10.99	-37.31
CC([NH2+]CC1=CC=CC(OC(F)(F)F)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090532	0	46	0.0	-42.38	368.01	10.32	-32.06
CC([NH2+]CC1=CC=C(S(C)(=O)=O)C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090533	0	48	0.0	-49.33	381.40	8.03	-41.30
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018090534	0	56	0.0	-46.64	438.04	13.66	-32.98
CC(CCOCC1=CC=CC=C1)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090535	0	55	0.0	-40.91	419.96	11.99	-28.92
CC([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090536	0	49	0.0	-44.16	394.53	13.01	-31.15
CC([NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090537	0	52	0.0	-40.06	411.65	14.44	-25.62
CC([NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090538	0	52	0.0	-45.45	420.54	14.53	-30.92
CC(C)CCCC(C)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090539	0	53	0.0	-49.52	383.19	11.62	-37.90
COC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C2=CC=CC=C12	REAL300018090540	0	52	0.0	-39.90	395.43	12.08	-27.82
CCC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])S1	REAL300018090541	0	45	0.0	-35.15	355.59	11.20	-23.95
CC([NH2+]CC1=NC2=CC=CC=C2N1C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090542	0	48	0.0	-52.86	376.01	10.95	-41.91
CC([NH2+]CC1=CC=C2OCCC2=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090543	0	47	0.0	-45.96	370.14	10.55	-35.41
CC([NH2+]CC1=CSC(Br)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090544	0	39	0.0	-45.81	341.25	10.28	-35.53
CC([NH2+]CC1=CC=CC=C1OCC1=CC=NC=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090545	0	55	0.0	-39.53	430.84	12.17	-27.36
CC([NH2+]CC1=CC=CC=C1OCC1=CC=CN=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090546	0	55	0.0	-37.43	430.80	12.16	-25.27
CC([NH2+]CC1=CC=C(N2CCCC2)N=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090547	0	53	0.0	-39.43	400.04	10.50	-28.93
CC([NH2+]CC1=CC=CC(NS(C)(=O)=O)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090548	0	50	0.0	-49.61	399.31	7.14	-42.47
CC([NH2+]CC1=C2C=CNC2=CC=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090549	0	46	0.0	-42.89	365.42	10.73	-32.16
CC([NH2+]CC1=CC=C2C=CNC2=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090550	0	46	0.0	-45.12	360.96	10.63	-34.49
CC1=NN(C)C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090551	0	45	0.0	-48.84	352.15	8.75	-40.09
CC(CC1=CC=CS1)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090552	0	45	0.0	-41.30	353.74	11.00	-30.30
CC([NH2+]CC1=CC=CC2=C1OC(F)(F)O2)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090553	0	45	0.0	-53.39	373.80	9.80	-43.59
CC1=CC(F)=CC=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090554	0	45	0.0	-44.45	355.43	11.40	-33.05
CC([NH2+]CC1=CC=C2OC(C)(C)CCC2=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090555	0	56	0.0	-40.69	412.62	12.35	-28.34
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090556	0	57	0.0	-41.92	409.99	13.03	-28.89
CC([NH2+]CC1=CC=CC=C1N(C)C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090557	0	50	0.0	-34.57	378.68	10.60	-23.97
CC([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090558	0	51	0.0	-47.80	398.83	12.25	-35.55
CC([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090559	0	51	0.0	-47.28	399.01	12.26	-35.02
CC([NH2+]CC1=CC=C(N2CC[NH+](C)CC2)C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090560	0	60	1.0	-91.74	437.22	11.55	-80.19
CC([NH2+]CC1=CC=C(N2CCN(C)CC2)C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090560	1	59	0.0	-52.06	434.32	9.17	-42.89
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090561	0	58	0.0	-42.00	438.46	8.25	-33.75
CC([NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090562	0	51	0.0	-56.78	404.38	8.87	-47.91
CC([NH2+]C1CCN(C2=CN=CC=N2)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090563	0	52	0.0	-44.80	389.47	8.41	-36.39
CC([NH2+]C1CCN(CC2=CC=CC=N2)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090564	0	56	0.0	-40.78	415.95	9.51	-31.27
CC([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090565	0	49	0.0	-45.85	387.24	11.80	-34.05
CC1=NNC(C)=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090566	0	45	0.0	-41.67	342.47	8.06	-33.61
CC([NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090567	0	49	0.0	-45.34	397.56	12.26	-33.08
CC([NH2+]CC1=CN(C(C)(C)C)N=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090568	0	51	0.0	-38.69	391.07	10.34	-28.35
CC([NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090569	0	49	0.0	-41.03	391.65	11.19	-29.84
CC([NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090570	0	62	1.0	-70.22	452.51	13.47	-56.75
CC([NH2+]CC1=CC(Cl)=CC=C1OC(F)F)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090571	0	46	0.0	-43.74	388.87	10.87	-32.87
CC([NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090572	0	49	0.0	-41.66	418.81	14.00	-27.66
CC([NH2+]CC1=CNN=C1C1=CC=C2OCOC2=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090573	0	52	0.0	-46.94	416.52	9.26	-37.68
COC1=CC=CC(C2=NNC=C2C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090574	0	53	0.0	-48.28	419.37	9.85	-38.43
CC([NH2+]CC1=CN=C(N2CCCC2)N=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090575	0	52	0.0	-50.89	398.15	10.56	-40.33
CC([NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090576	0	55	0.0	-48.08	435.99	12.11	-35.97
CC([NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090577	0	55	0.0	-41.60	430.14	12.18	-29.42
CC([NH2+]CC1=CC=C(OCC[NH+](C)C)C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090578	0	58	1.0	-77.15	438.07	12.28	-64.87
CC(C)C1=NN(C)C=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090579	0	51	0.0	-46.59	399.45	10.35	-36.24
COCCOC1=CC=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090580	0	53	0.0	-46.77	414.58	10.10	-36.67
COC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1Cl	REAL300018090581	0	46	0.0	-48.95	375.12	10.46	-38.49
CC([NH2+]CC1=CSC(C2=CC=CC=N2)=N1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090582	0	47	0.0	-37.95	382.26	9.45	-28.50
CC([NH2+]CC1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090583	0	50	0.0	-54.00	398.52	10.43	-43.57
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090584	0	54	0.0	-51.30	410.97	12.18	-39.12
COC1=NC=C(Br)C=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090585	0	45	0.0	-40.07	369.06	7.90	-32.17
COC1=NC=CC=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090586	0	45	0.0	-46.56	360.03	7.49	-39.07
CC([NH2+]CC1=CC=C(Br)C=N1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090587	0	41	0.0	-36.32	338.29	9.29	-27.03
CC([NH2+]CC1=CN=C(N2CCOCC2)S1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090588	0	51	0.0	-39.88	399.80	7.90	-31.98
CC([NH2+]CC1=CC=CC2=NC=CC=C12)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090589	0	47	0.0	-47.86	370.35	10.97	-36.89
CC([NH2+]CC1=CC=CC(OCC(F)(F)F)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090590	0	49	0.0	-42.87	392.93	11.22	-31.65
CC1=NC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])S1	REAL300018090591	0	41	0.0	-39.51	328.70	8.47	-31.04
CC([NH2+]CC1=CC=CC2=C1OCCO2)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090592	0	48	0.0	-45.14	377.16	9.93	-35.21
CC([NH2+]CC1=CC=CC2=C1OCCCO2)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090593	0	51	0.0	-43.98	394.07	10.74	-33.24
CC([NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090594	0	49	0.0	-39.68	386.36	12.88	-26.80
CC([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090595	0	49	0.0	-42.13	386.03	12.78	-29.35
CC([NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090596	0	50	0.0	-45.67	389.89	11.79	-33.88
CC([NH2+]CC1=CN=C(N2CCOCC2)N=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090597	0	53	0.0	-45.59	398.86	8.88	-36.71
CCCN1C2=CC=CC=C2N=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090598	0	54	0.0	-43.76	415.45	12.67	-31.09
CCCOC1=CC=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090599	0	52	0.0	-45.02	402.47	11.63	-33.39
CC(CN1C=NC=N1)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090600	0	44	0.0	-50.47	334.13	10.84	-39.63
C#CCCOC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018090601	0	51	0.0	-46.34	408.47	12.14	-34.20
CC([NH2+]CC1=CC(C2=CC=CC=C2)=CS1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090602	0	49	0.0	-42.38	400.29	13.29	-29.09
CC([NH2+]CC1=CC=C(F)C(C2=CC=CS2)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090603	0	49	0.0	-39.68	402.81	13.37	-26.31
CC1=C2C=C(C[NH2+]C(C)C(CC3=CC=CC=C3)C(=O)[O-])C=NC2=NN1	REAL300018090604	0	47	0.0	-52.92	377.32	9.23	-43.69
CC([NH2+]CC1=CC=CC(OC2CCCC2)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090605	0	56	0.0	-44.73	424.32	12.82	-31.91
CCC1=NC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])S1	REAL300018090606	0	44	0.0	-39.29	350.18	9.22	-30.07
CC([NH2+]CC1=CC=CC=C1N1C=NC=N1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090607	0	48	0.0	-37.72	365.77	13.42	-24.30
CC([NH2+]CC1=CN(C)N=C1C1=CC=CN=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090608	0	51	0.0	-43.11	408.48	10.07	-33.04
CC([NH2+]CC1=CN(C)N=C1C1=CC=NC=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090609	0	51	0.0	-46.58	408.72	10.13	-36.45
CC([NH2+]CC1=CN=C2C=CC=CN12)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090610	0	45	0.0	-45.41	352.96	11.02	-34.39
CC([NH2+]CC1=CN=C(N(C)C)S1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090611	0	46	0.0	-38.58	367.73	9.51	-29.07
CC(C)OC1=CC=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090612	0	52	0.0	-44.45	398.87	11.46	-32.99
CC1=CC=C(C2=NC(C[NH2+]C(C)C(CC3=CC=CC=C3)C(=O)[O-])=CS2)C=C1	REAL300018090613	0	51	0.0	-35.79	408.25	11.99	-23.80
CC(C)C1=NC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=CS1	REAL300018090614	0	47	0.0	-39.28	377.37	9.64	-29.64
CC([NH2+]CC1=CSC(C2CC2)=N1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090615	0	45	0.0	-39.59	366.05	9.83	-29.76
CC([NH2+]CC1=CSC(COC2=CC=CC=C2)=N1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090616	0	52	0.0	-37.71	418.44	10.83	-26.88
CCC1=NC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=CS1	REAL300018090617	0	44	0.0	-45.03	362.36	9.17	-35.86
CC(CCC1=CC=CC(F)=C1)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090618	0	51	0.0	-42.04	393.84	12.79	-29.25
CC1=CC=CC(CCC(C)[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090619	0	54	0.0	-40.62	408.84	13.39	-27.23
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090620	0	54	0.0	-42.11	426.49	13.74	-28.37
CC1=CC=C(CCC(C)[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018090621	0	54	0.0	-42.07	412.32	13.48	-28.59
CC([NH2+]C1CCC(F)(F)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090622	0	45	0.0	-36.78	330.49	9.99	-26.79
CC([NH2+]C1CCN(C(C)C2=CC=CC=C2)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090623	0	57	0.0	-34.90	414.41	11.03	-23.87
CC([NH2+]C1CC[NH+](CC2CC2)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090624	0	55	1.0	-86.58	388.83	11.94	-74.64
CC([NH2+]C1CCN(CC2CC2)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090624	1	54	0.0	-42.79	389.54	9.30	-33.49
CC([NH2+]CC1=CSC(C(C)(C)C)=N1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090625	0	50	0.0	-39.09	396.30	10.14	-28.95
CC([NH2+]CC1=CSC(C2=CSC=C2)=N1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090626	0	45	0.0	-35.53	377.88	10.25	-25.28
CC([NH2+]CC1=CC=C(C2=CC=CC(F)=C2)S1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090627	0	49	0.0	-42.28	408.50	13.56	-28.72
CC([NH2+]C1CCN(C2=CC=C(F)C=C2F)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090628	0	54	0.0	-36.59	404.77	11.18	-25.41
CC([NH2+]CC1=CC2=NC=CN=C2C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090629	0	46	0.0	-44.01	358.05	8.93	-35.08
CC([NH2+]CC1=CC=CC=C1OC1CCCC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090630	0	56	0.0	-41.74	427.97	12.99	-28.75
CC([NH2+]CC1=CN2C=C(Cl)C=CC2=N1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090631	0	45	0.0	-37.11	365.70	11.53	-25.58
CC([NH2+]CC1=CN=C(C(C)(C)C)S1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090632	0	50	0.0	-38.93	388.84	10.30	-28.63
CC(C)C[NH+]1CCC([NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])CC1	REAL300018090633	0	57	1.0	-85.84	408.34	12.01	-73.83
CC(C)CN1CCC([NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])CC1	REAL300018090633	1	56	0.0	-39.38	405.07	9.91	-29.47
CC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C(C)S1	REAL300018090634	0	45	0.0	-35.02	354.88	11.10	-23.92
CC1=CC=C(C2=CC=C(C[NH2+]C(C)C(CC3=CC=CC=C3)C(=O)[O-])S2)C=C1	REAL300018090635	0	52	0.0	-36.15	415.35	14.05	-22.10
CC([NH2+]CC1=CC([N+](=O)[O-])=CC=C1OC(F)F)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090636	0	48	0.0	-47.70	400.35	11.03	-36.67
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090637	0	46	0.0	-40.91	388.44	11.02	-29.89
C#CCOC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018090638	0	48	0.0	-48.32	386.98	11.37	-36.95
CCOC1=C(OC)C=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1OC	REAL300018090639	0	57	0.0	-50.24	448.00	10.78	-39.46
CC([NH2+]C1CCN(CC2=CC=NC=C2)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090640	0	56	0.0	-42.49	417.73	9.35	-33.14
CC([NH2+]C1CC[NH+](C(C)(C)C)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090641	0	57	1.0	-81.99	386.45	11.13	-70.86
CC([NH2+]C1CCN(C(C)(C)C)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090641	1	56	0.0	-32.23	383.57	9.00	-23.23
COCCCOC1=CC=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090642	0	56	0.0	-42.14	428.52	10.62	-31.52
COC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=CC=C1SC	REAL300018090643	0	50	0.0	-48.18	398.52	10.95	-37.23
CCC(C)OC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=CC=C1OC	REAL300018090644	0	59	0.0	-42.04	441.28	12.06	-29.98
C=C(C)COC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=CC=C1OC	REAL300018090645	0	57	0.0	-41.87	439.03	12.07	-29.80
COC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1OCCC(C)C	REAL300018090646	0	62	0.0	-40.82	467.28	12.81	-28.01
CC([NH2+]C1CCN(CCN2CCOCC2)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090647	0	63	0.0	-40.37	451.23	6.45	-33.92
CCOCC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=CC=C1OC	REAL300018090648	0	56	0.0	-41.56	437.83	10.92	-30.64
CC([NH2+]CC1=CC(C2=CC=CC=C2)=NN1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090649	0	49	0.0	-48.63	393.65	10.64	-37.99
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090650	0	51	0.0	-45.82	412.45	11.68	-34.14
CCN1C=CN=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090651	0	45	0.0	-40.87	351.33	9.85	-31.02
CC1=NN(C)C(OCC(F)(F)F)=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090652	0	52	0.0	-44.57	419.42	9.04	-35.53
CCCC(CC1=CC=CC=C1)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090653	0	54	0.0	-37.88	403.96	13.29	-24.59
CC([NH2+]CC1=CN(C2=CC=CC=C2)N=N1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090654	0	48	0.0	-40.68	374.91	10.34	-30.34
CC([NH2+]CC1=NC(C2=CC=CC=C2)=CS1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090655	0	48	0.0	-47.59	392.75	11.37	-36.22
CCN1N=C(C)C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1C	REAL300018090656	0	51	0.0	-46.80	393.31	10.25	-36.55
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090657	0	54	0.0	-45.62	429.64	13.81	-31.81
C=CCOC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1Cl	REAL300018090658	0	50	0.0	-44.04	402.30	11.89	-32.15
CC([NH2+]CC1=CN=C(C2=CC=CC=C2)S1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090659	0	48	0.0	-44.86	399.27	11.74	-33.12
COCCC(CC1=CC=CC(F)=C1)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090660	0	55	0.0	-47.34	416.12	11.31	-36.03
CC(C)CCC1CCCC1[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090661	0	57	0.0	-36.08	401.56	13.03	-23.05
CCCCC1CCCC1[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090662	0	54	0.0	-38.17	388.17	12.59	-25.58
COC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C2OC(C)CC2=C1	REAL300018090663	0	54	0.0	-40.01	412.56	10.46	-29.55
CC([NH2+]CC1=NN(C)C2=CC=CC=C21)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090664	0	48	0.0	-47.86	379.55	10.52	-37.34
CC([NH2+]CC1=C2C=CC=CC2=NN1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090665	0	45	0.0	-43.49	353.00	9.19	-34.30
CC([NH2+]CC1=NNC2=CC=CC=C21)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090665	1	45	0.0	-42.80	356.68	9.24	-33.56
CC([NH2+]CC1=CC=C(N(C)C)C(F)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090666	0	50	0.0	-43.96	382.91	10.07	-33.89
CC([NH2+]CC1=NC=CN1CC(F)(F)F)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090667	0	45	0.0	-35.80	359.20	10.01	-25.79
CC([NH2+]C1CC[NH+](C2CCCCC2C)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090668	0	64	1.0	-80.36	430.11	13.29	-67.07
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090669	0	57	0.0	-38.08	425.21	14.36	-23.72
CC([NH2+]CC1=CC=C2OC(C)(C)CC2=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090670	0	53	0.0	-46.38	407.02	11.86	-34.52
CC1=NSC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090671	0	41	0.0	-43.67	340.79	9.14	-34.53
CC([NH2+]CC1=COC(C2=CC=CC=C2)=N1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090672	0	48	0.0	-43.30	386.26	9.03	-34.27
CC([NH2+]CC1=CSC(C2=CC=CS2)=N1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090673	0	45	0.0	-35.79	378.48	10.35	-25.44
CC(CC1=CSC=C1)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090674	0	45	0.0	-36.22	345.46	10.73	-25.49
CC([NH2+]CC1CCCCCCC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090675	0	54	0.0	-51.28	368.55	11.64	-39.64
CC1=CSC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=N1	REAL300018090676	0	41	0.0	-44.90	336.17	8.33	-36.57
CC1=CC=CC(C2=NNC=C2C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090677	0	52	0.0	-44.86	411.27	11.22	-33.64
COC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018090678	0	49	0.0	-47.57	397.84	10.90	-36.67
CC([NH2+]CC1=CC=C(Br)C=C1Cl)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090679	0	42	0.0	-39.93	360.12	11.65	-28.28
CC(CSC(C)(C)C)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090680	0	51	0.0	-45.88	381.44	11.22	-34.66
CC([NH2+]CC1=CN=C(N(C)C)N1C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090681	0	50	0.0	-43.69	380.62	9.58	-34.11
CC([NH2+]CC1=NC(C2=CC=CC=C2)=CN1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090682	0	49	0.0	-45.70	388.52	10.91	-34.79
CC(C)COC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018090683	0	55	0.0	-45.56	422.79	12.32	-33.24
COCCOC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018090684	0	53	0.0	-48.46	414.82	10.09	-38.37
COCC(CC(C)C)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090685	0	51	0.0	-49.64	372.60	9.19	-40.45
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090686	0	51	0.0	-35.55	396.97	13.71	-21.84
CC([NH2+]CC1CCCC(C)(C)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090687	0	54	0.0	-35.12	375.71	11.71	-23.41
CC([NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090688	0	46	0.0	-43.84	377.29	10.65	-33.19
CC1=CC(N(C)C)=CC=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090689	0	53	0.0	-41.59	401.51	11.74	-29.85
CC([NH2+]CC1=CC=C2CCCC2=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090690	0	49	0.0	-37.59	367.55	12.44	-25.15
CC1=CC=CC=C1CC(C)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090691	0	51	0.0	-44.11	379.43	12.33	-31.78
CC1=CC=CC(CC(C)[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090692	0	51	0.0	-44.05	386.81	12.63	-31.42
COC1=CC2=C(C=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-])OCO2	REAL300018090693	0	49	0.0	-45.19	388.41	8.73	-36.46
COC1=CC(Cl)=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1OC	REAL300018090694	0	50	0.0	-41.27	404.79	10.40	-30.87
COC1=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])SC=C1	REAL300018090695	0	43	0.0	-34.88	346.24	8.99	-25.89
CC(C)COC1=CC=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090696	0	55	0.0	-39.98	414.95	12.25	-27.73
CC([NH2+]CC1=CC=C(F)C2=CC=CC=C12)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090697	0	48	0.0	-40.73	372.64	12.76	-27.97
COC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1CN1C=CC=N1	REAL300018090698	0	56	0.0	-42.13	434.21	11.51	-30.62
CC([NH2+]CCC1CCOCC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090699	0	49	0.0	-44.86	363.27	9.14	-35.72
CC([NH2+]CC1CCSCC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090700	0	46	0.0	-41.24	343.86	10.65	-30.59
CC(C)COC1=CC=CC=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090701	0	55	0.0	-36.42	417.65	12.38	-24.04
CC([NH2+]CC1CCCCCC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090702	0	51	0.0	-41.94	362.75	11.30	-30.64
CC([NH2+]CC1=CC=CC2=C1OC(C)(C)C2)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090703	0	53	0.0	-38.22	403.41	11.80	-26.42
CC([NH2+]CC1=C(Cl)C=NC=C1Cl)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090704	0	41	0.0	-46.29	348.57	9.50	-36.79
CC([NH2+]CC1=NC2=C(CCCC2)S1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090705	0	48	0.0	-44.49	378.12	10.35	-34.14
CC([NH2+]CC1=CC=NC=C1Br)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090706	0	41	0.0	-34.29	336.93	9.39	-24.90
CC([NH2+]CC1=CC=NC=C1Cl)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090707	0	41	0.0	-34.79	333.31	9.30	-25.49
CC([NH2+]CC(C)(C)N1CCOCC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090708	0	54	0.0	-40.53	383.48	7.61	-32.92
CC([NH2+]CC1=CC(F)=CC(Br)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090709	0	42	0.0	-39.99	353.82	11.27	-28.72
CCC([NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-])C1CCCC1	REAL300018090710	0	51	0.0	-37.35	361.92	11.30	-26.05
CC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=NN1C	REAL300018090711	0	45	0.0	-41.42	351.96	8.77	-32.65
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090712	0	48	0.0	-46.29	384.22	12.35	-33.94
CC([NH2+]CC1=CN(C)N=C1C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090713	0	52	0.0	-44.76	413.80	11.86	-32.90
CCC1=NC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=N1	REAL300018090714	0	46	0.0	-43.52	353.68	9.09	-34.43
CC([NH2+]CC1=CC=CC(N2C=CC=N2)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090715	0	49	0.0	-50.99	392.60	11.91	-39.08
CCN1C=NC=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090716	0	45	0.0	-41.76	342.89	10.73	-31.03
CC([NH2+]CC1=CC=C(C(F)(F)F)C=C1[N+](=O)[O-])C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090717	0	47	0.0	-51.94	382.68	12.32	-39.62
CC1=NC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])N1C	REAL300018090718	0	45	0.0	-43.57	347.06	9.58	-33.99
CC([NH2+]CC1=CC2=CC=NC=C2C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090719	0	47	0.0	-48.79	370.60	11.08	-37.71
CC1=C(Br)SC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090720	0	42	0.0	-41.50	365.75	11.15	-30.35
CC([NH2+]CC1=CC=CC2=NNC=C21)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090721	0	45	0.0	-42.07	352.23	9.29	-32.78
CC([NH2+]CC1=CC=CC2=CNN=C21)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090722	0	45	0.0	-42.67	352.38	9.28	-33.39
CC([NH2+]CC1=CN=C2CCCN12)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090723	0	46	0.0	-43.98	348.01	10.10	-33.88
CC([NH2+]C1CCN(S(C)(=O)=O)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090724	0	50	0.0	-51.32	383.32	6.41	-44.91
CC([NH2+]CC1=CC=C(F)C=N1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090725	0	41	0.0	-42.18	330.98	8.85	-33.33
CC1=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])SC=N1	REAL300018090726	0	41	0.0	-37.93	329.63	8.32	-29.61
COC1=CC(F)=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090727	0	46	0.0	-40.02	362.03	9.96	-30.06
CC(CC1=CN=CC=N1)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090728	0	46	0.0	-47.75	347.35	8.80	-38.95
CC([NH2+]CC1=CN=C(C(C)(C)C)N=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090729	0	52	0.0	-43.22	392.34	10.46	-32.76
COC1=CC=CC=C1N1CCC([NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])CC1	REAL300018090730	0	58	0.0	-41.03	430.48	10.50	-30.53
CC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C(Cl)=C1	REAL300018090731	0	45	0.0	-44.15	368.37	11.82	-32.33
COC1=CC=C(OC(F)F)C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090732	0	50	0.0	-38.22	393.48	9.50	-28.72
CC([NH2+]CC1=C(Cl)C=CC=C1OC(F)F)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090733	0	46	0.0	-36.13	378.09	10.63	-25.50
CC([NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090734	0	44	0.0	-55.33	370.27	11.65	-43.68
CC([NH2+]CCC1=CC=CC(Cl)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090735	0	45	0.0	-45.29	368.08	11.87	-33.42
CC([NH2+]C1CCCC1C1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090736	0	52	0.0	-37.77	392.74	12.98	-24.79
CC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=CC=C1OC1=CC=CN=C1	REAL300018090737	0	55	0.0	-42.05	429.27	12.30	-29.75
CC1=CC=C(C2=NC=C(C[NH2+]C(C)C(CC3=CC=CC=C3)C(=O)[O-])S2)C=C1	REAL300018090738	0	51	0.0	-40.39	408.42	12.22	-28.17
CC([NH2+]CC1=CC(Cl)=CC2=CC=CN=C21)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090739	0	47	0.0	-38.08	382.64	11.62	-26.46
CC([NH2+]CC1=C(Cl)C=CC2=CC=CN=C21)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090740	0	47	0.0	-33.01	375.75	11.45	-21.56
CC([NH2+]CC1=CC=C(F)C2=CC=CN=C12)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090741	0	47	0.0	-41.40	371.60	11.15	-30.25
CC([NH2+]CC1=CC(F)=CC2=CC=CN=C21)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090742	0	47	0.0	-38.71	372.34	11.19	-27.52
CC([NH2+]CC1=CC=C(Cl)C2=CC=CN=C12)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090743	0	47	0.0	-40.80	380.45	11.53	-29.27
CC([NH2+]CC1=CC=C(S(C)=O)C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090744	0	47	0.0	-58.82	382.05	9.19	-49.63
CC([NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090745	0	44	0.0	-45.86	374.27	11.87	-33.99
CC(C)CCN1C=CC=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090746	0	55	0.0	-39.73	421.51	13.09	-26.64
CC([NH2+]CC1=CC=C(C2=C(F)C=CC=C2F)O1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090747	0	49	0.0	-40.28	396.73	12.57	-27.71
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])O1	REAL300018090748	0	52	0.0	-38.80	409.20	13.15	-25.65
CCC1=CC=C(C2=CC=C(C[NH2+]C(C)C(CC3=CC=CC=C3)C(=O)[O-])O2)C=C1	REAL300018090749	0	55	0.0	-38.15	425.12	13.86	-24.29
COC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C(OC(F)F)=C1	REAL300018090750	0	50	0.0	-42.57	393.49	9.52	-33.05
CCC1CC([NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])CCO1	REAL300018090751	0	49	0.0	-33.80	352.44	9.07	-24.73
CC(C)C1CC([NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])CCO1	REAL300018090752	0	52	0.0	-42.10	382.94	9.83	-32.27
CCN1C=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300018090753	0	55	0.0	-41.99	434.93	12.78	-29.21
CC([NH2+]CC1=CC=C2CCCCC2=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090754	0	52	0.0	-42.23	392.29	13.10	-29.13
CC([NH2+]C1CCC(C2CCCCC2)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090755	0	61	0.0	-37.54	425.76	13.56	-23.98
CC(C)CC(C)CC(C)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090756	0	56	0.0	-38.43	405.06	12.22	-26.21
CC1=CC=C(C(C)C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018090757	0	51	0.0	-53.41	382.53	12.42	-40.99
COC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1C(C)(C)C	REAL300018090758	0	58	0.0	-38.05	426.79	12.57	-25.48
COCC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])O1	REAL300018090759	0	46	0.0	-36.87	362.44	8.59	-28.28
CC([NH2+]CC1=CC=CC(OC(C)(C)C)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090760	0	55	0.0	-40.24	402.41	11.67	-28.57
CC(C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-])C1CCCCC1	REAL300018090761	0	54	0.0	-34.74	376.58	11.93	-22.81
CC([NH2+]CC1=CC=C(S(N)(=O)=O)C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090762	0	47	0.0	-55.68	384.01	5.55	-50.13
CCC(CC)(CC)C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090763	0	53	0.0	-37.23	366.02	11.35	-25.88
CC([NH2+]C1CCC2=CC=CC(Cl)=C2C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090764	0	49	0.0	-38.28	379.97	12.52	-25.76
CCOC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C(C)=C1	REAL300018090765	0	52	0.0	-43.89	400.43	11.56	-32.33
COC1=CC(C)=CC=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090766	0	49	0.0	-42.24	383.80	10.74	-31.50
CC([NH2+]CC1CCC2=CC=CC=C2C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090767	0	52	0.0	-39.35	380.25	12.94	-26.41
CC([NH2+]CC1=CC(Cl)=CC(Cl)=C1N)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090768	0	44	0.0	-37.09	367.72	9.70	-27.39
CC([NH2+]C1CCC(C2=CC=C(F)C=C2)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090769	0	52	0.0	-47.25	392.17	12.75	-34.50
CC1=NC(C)=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])O1	REAL300018090770	0	44	0.0	-45.28	346.74	6.71	-38.57
COCC1=CSC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090771	0	46	0.0	-35.93	371.63	9.42	-26.51
CCCC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])S1	REAL300018090772	0	48	0.0	-39.99	384.68	12.07	-27.92
CC(C)N1C=CN=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090773	0	48	0.0	-40.58	370.44	10.42	-30.16
CC1=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=CC=C1[N+](=O)[O-]	REAL300018090774	0	47	0.0	-50.63	359.63	11.64	-38.99
CC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=CC=C1Br	REAL300018090775	0	45	0.0	-38.78	365.62	11.78	-27.00
COC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=CC=C1Cl	REAL300018090776	0	46	0.0	-47.90	375.13	10.46	-37.44
CC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=CS1	REAL300018090777	0	42	0.0	-42.40	341.47	10.36	-32.04
COC1=CC=CC(C)=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090778	0	49	0.0	-41.50	379.42	10.58	-30.92
CC([NH2+]CC1=C2OC=CC2=CC=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090779	0	45	0.0	-41.11	353.46	10.91	-30.20
CC([NH2+]CC1=NN(C2=CC=CC=C2)C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090780	0	49	0.0	-43.11	388.48	11.72	-31.39
CC([NH2+]CC1=CN=C(C(F)(F)F)S1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090781	0	41	0.0	-44.01	348.07	8.92	-35.09
CCC1=NN(C)C=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090782	0	48	0.0	-40.18	363.31	9.64	-30.54
CC([NH2+]CC1=NN2CCCCC2=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090783	0	49	0.0	-40.95	374.19	9.93	-31.02
CCC1=CC=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090784	0	48	0.0	-41.84	377.13	12.14	-29.70
COC1=NC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])S1	REAL300018090785	0	42	0.0	-40.46	339.51	6.12	-34.34
CC([NH2+]C1CC2=CC=C(Cl)C=C2C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090786	0	46	0.0	-43.58	367.32	12.10	-31.48
CC([NH2+]C1CCC2(CC2)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090787	0	49	0.0	-34.99	356.21	11.26	-23.73
CC([NH2+]CC1=CC2=C(C=N1)OCCO2)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090788	0	47	0.0	-43.34	369.03	7.96	-35.38
CC([NH2+]CC1=CN=C2C=CC(Cl)=CN12)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090789	0	45	0.0	-42.00	369.67	11.53	-30.47
CC([NH2+]C1C[C@@H]2CC[C@@H](C2)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090790	0	49	0.0	-50.30	341.05	10.61	-39.69
CC1=CC=CN2C(C[NH2+]C(C)C(CC3=CC=CC=C3)C(=O)[O-])=CN=C12	REAL300018090791	0	48	0.0	-50.65	382.54	11.74	-38.91
CCN1N=CN=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090792	0	44	0.0	-39.78	334.27	9.65	-30.13
CC([NH2+]CC1=CN=C(Cl)N1C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090793	0	42	0.0	-45.66	338.34	9.39	-36.27
CC([NH2+]CC1=CN=C(Br)N1C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090794	0	42	0.0	-45.64	342.63	9.41	-36.23
CC([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=N1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090795	0	48	0.0	-41.03	381.32	10.41	-30.62
CC([NH2+]CC1=CC(C(F)(F)F)=NN1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090796	0	42	0.0	-50.99	355.30	8.04	-42.95
CC1=CN=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])N1C	REAL300018090797	0	45	0.0	-45.06	342.40	9.38	-35.68
CC([NH2+]CC1=CC2=C(F)C=CC=C2N1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090798	0	46	0.0	-45.56	372.64	10.74	-34.82
CC([NH2+]CC1=CC2=CC=C(F)C=C2N1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090799	0	46	0.0	-41.40	364.41	10.60	-30.80
CCOC1=CC=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=N1	REAL300018090800	0	48	0.0	-36.48	371.01	8.11	-28.37
CC1=C(Cl)C=CC=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090801	0	45	0.0	-44.75	363.09	11.77	-32.98
CC([NH2+]CC1=CC2=CC=NC=C2S1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090802	0	44	0.0	-39.03	358.24	10.34	-28.69
CC1=CC=CC2=NC=C(C[NH2+]C(C)C(CC3=CC=CC=C3)C(=O)[O-])N21	REAL300018090803	0	48	0.0	-43.94	362.20	11.36	-32.58
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090804	0	54	0.0	-39.55	404.52	11.20	-28.35
CCC([NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-])C1CC1(C)C	REAL300018090805	0	51	0.0	-38.38	373.19	11.36	-27.02
C=CCCCCCC(C)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090806	0	54	0.0	-40.30	403.35	12.58	-27.72
C=CCCCCC(C)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090807	0	51	0.0	-40.04	381.85	11.80	-28.24
CC1=CC(Cl)=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090808	0	45	0.0	-43.09	367.73	11.77	-31.32
COCC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018090809	0	49	0.0	-38.94	375.78	10.24	-28.70
COCC(CC(C)(C)C)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090810	0	54	0.0	-36.10	388.56	10.08	-26.02
CC([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090811	0	47	0.0	-56.31	377.02	11.05	-45.26
CC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=CC2=CC=CN=C12	REAL300018090812	0	50	0.0	-41.28	387.35	11.78	-29.50
CC(C)C1CCCC([NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C1	REAL300018090813	0	54	0.0	-48.17	373.18	11.75	-36.42
CC1=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])SN=N1	REAL300018090814	0	40	0.0	-48.24	333.42	7.87	-40.37
CCCOC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1C	REAL300018090815	0	55	0.0	-43.54	427.18	12.49	-31.05
COC1=C(C)C=NC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1C	REAL300018090816	0	51	0.0	-44.55	392.05	9.40	-35.15
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090817	0	52	0.0	-39.59	399.95	12.22	-27.37
CC([NH2+]C1CCCCC12CCCC2)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090818	0	55	0.0	-38.13	381.65	12.35	-25.78
CCC1CCCC([NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C1	REAL300018090819	0	51	0.0	-39.10	361.45	11.36	-27.74
CC([NH2+]CC1=CC=C(S(C)(=O)=O)S1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090820	0	45	0.0	-51.15	387.35	7.40	-43.75
CC([NH2+]CC1=CC=CC(F)=C1N)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090821	0	44	0.0	-40.35	337.96	8.65	-31.70
CC([NH2+]C1CCN(CC2=CC=CC=C2)C(C)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090822	0	60	0.0	-32.57	421.80	11.14	-21.43
CC([NH2+]C1CC[N@H+](CC2=CC=CC=C2)C(C)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090822	1	61	1.0	-94.57	429.88	13.31	-81.26
CC([NH2+]C1CC[N@@H+](CC2=CC=CC=C2)C(C)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090822	1	61	1.0	-86.36	438.26	13.65	-72.71
CC([NH2+]CC1=CC=C(C(F)F)C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090823	0	45	0.0	-47.17	362.01	11.46	-35.71
CC([NH2+]CC1=CC2=CC(Cl)=CN=C2O1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090824	0	44	0.0	-41.40	361.42	8.50	-32.90
CC([NH2+]CC1=CC=CC2=C1CCC2)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090825	0	49	0.0	-41.78	373.91	12.44	-29.34
CC([NH2+]CC1=CN(C)N=C1[N+](=O)[O-])C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090826	0	44	0.0	-56.16	354.29	9.97	-46.19
CC([NH2+]CC1=NC(Cl)=CS1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090827	0	38	0.0	-48.52	331.36	8.17	-40.35
COC1=NSC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090828	0	42	0.0	-40.45	343.42	6.50	-33.95
CC([NH2+]CC1=NC=CC2=CC=CC=C21)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090829	0	47	0.0	-35.69	359.73	10.80	-24.89
COC1=CC=CC(Cl)=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090830	0	46	0.0	-31.50	368.33	10.35	-21.15
CC1=NC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])N1C1=CC=CC=C1	REAL300018090831	0	52	0.0	-37.74	405.15	12.86	-24.88
CC1=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=NN1C	REAL300018090832	0	45	0.0	-36.99	346.63	8.80	-28.19
CCCN1N=C(C)C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1C	REAL300018090833	0	54	0.0	-41.56	407.21	10.92	-30.64
CCN(CC)C1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1F	REAL300018090834	0	56	0.0	-48.28	428.87	11.66	-36.62
CCOC1CC([NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C12CCCC2	REAL300018090835	0	56	0.0	-33.40	401.83	11.55	-21.85
COC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C(SC)C=C1OC	REAL300018090836	0	54	0.0	-45.54	428.59	10.86	-34.68
CC([NH2+]C1CCN(C2=CC=C(N(C)C)C=C2)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090837	0	62	0.0	-38.43	442.19	11.18	-27.25
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090838	0	53	0.0	-42.52	407.57	13.16	-29.36
CC([NH2+]C1CC2CCC(C2)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090839	0	49	0.0	-30.63	323.77	11.33	-19.30
CC([NH2+]C1CCCC12CCCC2)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090840	0	52	0.0	-38.11	371.82	12.15	-25.96
CCCC(C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-])C1=CC=CC=C1	REAL300018090841	0	54	0.0	-35.75	398.24	13.22	-22.53
CC([NH2+]C1CC(C)CC(C2=CC=CC=C2)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090842	0	58	0.0	-32.47	400.18	14.41	-18.06
CC([NH2+]CC1=CN=C(C2CC2)O1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090843	0	45	0.0	-45.43	358.31	7.90	-37.53
CC(C)OC1=CC=C(F)C=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090844	0	52	0.0	-36.70	400.42	11.57	-25.13
CC([NH2+]C1CC(C(C)(C)C)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090845	0	51	0.0	-38.72	371.72	11.08	-27.64
CC([NH2+]CC1=NC2=CC=C(F)C=C2S1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090846	0	44	0.0	-46.90	367.68	10.12	-36.78
CC([NH2+]CC1=CC(F)=CC=C1OC(F)F)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090847	0	46	0.0	-44.40	378.53	10.44	-33.96
COC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=CC2=CC=CC=C21	REAL300018090848	0	52	0.0	-40.99	396.46	12.12	-28.87
CCOC1=CN=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090849	0	48	0.0	-42.06	368.30	8.93	-33.13
CCOC1=CC(F)=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090850	0	49	0.0	-39.40	383.88	10.88	-28.52
COC1=CC=C(C(C)C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018090851	0	52	0.0	-55.97	390.60	11.04	-44.93
CC([NH2+]CC1=CC(C2CC2)=NN1C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090852	0	49	0.0	-42.49	378.44	10.24	-32.25
CC([NH2+]C1CC[N@@H+]2CCCC2C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090853	0	52	1.0	-82.29	375.03	11.07	-71.22
CC([NH2+]C1CC[N@H+]2CCCC2C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090853	1	52	1.0	-89.34	364.79	11.09	-78.25
CC([NH2+]C1CCC2(CCCCC2)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090854	0	58	0.0	-40.02	401.45	12.54	-27.48
CC([NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-])C(C)C1=CC=CC=C1	REAL300018090855	0	51	0.0	-38.34	384.54	12.30	-26.04
CC([NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090856	0	50	0.0	-45.20	387.26	11.76	-33.44
CC([NH2+]C1CN(CC2=CC=CC=C2)CC1C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090857	0	57	0.0	-40.20	432.03	10.95	-29.25
COC1=CC=CC2=C(C[NH2+]C(C)C(CC3=CC=CC=C3)C(=O)[O-])C=CC=C12	REAL300018090858	0	52	0.0	-45.98	403.60	12.20	-33.78
CC([NH2+]CC1=CC=NN1CC1CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090859	0	49	0.0	-40.13	371.65	10.53	-29.60
CC(CCC1=CC=CN=C1)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090860	0	50	0.0	-55.59	376.64	10.78	-44.81
CC(C)C1=CC=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090861	0	51	0.0	-41.57	394.53	12.63	-28.94
CC([NH2+]CC1=CC=C(S(N)(=O)=O)O1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090862	0	44	0.0	-52.59	366.95	3.74	-48.85
CC([NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090863	0	53	0.0	-37.61	404.24	13.59	-24.02
CC([NH2+]C1CCC2(CCOCC2)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090864	0	56	0.0	-36.23	380.52	10.01	-26.22
COC1=CN=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1C	REAL300018090865	0	48	0.0	-45.59	373.49	8.81	-36.78
CC([NH2+]CC1=CC=CC(Cl)=C1N)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090866	0	44	0.0	-39.05	346.88	9.13	-29.92
CCC1=CNC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=N1	REAL300018090867	0	45	0.0	-37.99	344.78	8.58	-29.41
CC([NH2+]CCC1=CC=C(F)C=C1Cl)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090868	0	45	0.0	-45.92	375.89	11.96	-33.96
CC([NH2+]CC1=CC2=CN=CC=C2O1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090869	0	44	0.0	-41.60	344.62	9.31	-32.29
CC([NH2+]CC1=CC=C(C(F)(F)F)S1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090870	0	42	0.0	-43.55	365.12	11.01	-32.54
CC1=C2C=C(C[NH2+]C(C)C(CC3=CC=CC=C3)C(=O)[O-])NC2=CC=C1	REAL300018090871	0	49	0.0	-39.86	378.96	11.18	-28.68
CCOC1CCC([NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])CC1	REAL300018090872	0	52	0.0	-42.13	385.12	10.17	-31.96
CC([NH2+]CC1=CSC(C(F)(F)F)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090873	0	42	0.0	-42.27	356.74	10.73	-31.54
CCCOC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C(C)=C1	REAL300018090874	0	55	0.0	-43.62	421.86	12.36	-31.26
CC1=C(C)NC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=N1	REAL300018090875	0	45	0.0	-37.85	343.09	8.37	-29.48
COC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1OC1CC1	REAL300018090876	0	54	0.0	-43.96	411.79	11.39	-32.57
CC([NH2+]C1CCC2(CCCC2)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090877	0	55	0.0	-34.18	378.33	12.02	-22.16
CC([NH2+]CC1=CC=C(C(F)F)N=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090878	0	44	0.0	-49.13	359.02	9.69	-39.44
CC([NH2+]C1CCC2=CC=CC=C2CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090879	0	52	0.0	-39.51	380.11	12.55	-26.96
CC([NH2+]CC1=NC=C(Br)S1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090880	0	38	0.0	-41.06	328.48	8.39	-32.67
CCC1(C)CCC([NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])CC1	REAL300018090881	0	54	0.0	-38.51	377.07	11.35	-27.16
CC([NH2+]C1CCCC2=CC=CC=C2C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090882	0	52	0.0	-42.63	380.64	12.57	-30.06
CC([NH2+]CC1=CN(C)N=C1C(F)F)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090883	0	45	0.0	-43.61	355.69	9.19	-34.42
CC([NH2+]C(C)C1CCCCCC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090884	0	54	0.0	-40.05	373.58	11.64	-28.41
CC([NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018090885	0	54	0.0	-44.51	419.44	13.06	-31.45
CCC1(CC)CCC([NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])CC1	REAL300018090886	0	57	0.0	-50.70	385.55	11.67	-39.03
CC([NH2+]CC1=CC=CC2=C1CCOC2)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090887	0	50	0.0	-44.92	376.43	10.56	-34.36
CC([NH2+]CC1CC1C1=CC=C(F)C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090888	0	49	0.0	-43.97	380.08	12.53	-31.44
CC(CC1=COC2=CC=CC=C12)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090889	0	51	0.0	-48.52	392.40	12.27	-36.25
CC([NH2+]CC1=CC=CC(S(N)(=O)=O)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090890	0	47	0.0	-50.35	380.34	5.54	-44.81
CCCN1N=CC=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090891	0	48	0.0	-40.49	365.32	9.86	-30.63
CC1=CC=C2C=C(C[NH2+]C(C)C(CC3=CC=CC=C3)C(=O)[O-])NC2=C1	REAL300018090892	0	49	0.0	-45.37	387.50	11.31	-34.06
CC([NH2+]CC1=C2CCCN2N=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090893	0	46	0.0	-44.28	356.08	9.21	-35.07
CC([NH2+]CC1=NN2CCCC2=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090894	0	46	0.0	-42.25	356.15	9.10	-33.15
CC([NH2+]CC1=NC=C(C(F)(F)F)S1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090895	0	41	0.0	-42.81	347.35	8.84	-33.97
CC([NH2+]CC1=CC=CC(F)=C1OC(F)F)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090896	0	46	0.0	-48.31	378.43	10.43	-37.88
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090897	0	50	0.0	-53.29	390.92	12.25	-41.04
CC([NH2+]C1CCCCC(C2=CC=CC=C2)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090898	0	58	0.0	-41.35	422.08	13.96	-27.39
CC(C)C1CCC([NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C1	REAL300018090899	0	51	0.0	-40.55	376.27	11.45	-29.10
CC([NH2+]CC1=CC2=CC=CN=C2O1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090900	0	44	0.0	-47.46	352.25	8.08	-39.38
CC1=CC(C2=CC=C(C[NH2+]C(C)C(CC3=CC=CC=C3)C(=O)[O-])C=C2)=CC(C)=C1	REAL300018090901	0	58	0.0	-46.06	446.86	15.33	-30.73
CC([NH2+]C1CCCC1C1=CC=C(Cl)C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090902	0	52	0.0	-39.63	392.45	13.76	-25.87
CC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=CC=C1N1C=NC=N1	REAL300018090903	0	51	0.0	-49.10	408.64	14.25	-34.85
CC([NH2+]C1CCCC(C)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090904	0	51	0.0	-37.64	359.98	10.99	-26.65
CCC1CCCC([NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])CC1	REAL300018090905	0	54	0.0	-42.76	374.67	11.39	-31.37
CC([NH2+]C1CCCC(C)(C)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090906	0	54	0.0	-38.11	373.13	11.29	-26.82
CC([NH2+]C1CCCC(C(C)(C)C)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090907	0	60	0.0	-37.97	408.47	12.39	-25.58
CC([NH2+]C1CCN(C)C(C)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090908	0	50	0.0	-38.34	361.59	8.00	-30.34
CC([NH2+]C1CC[N@H+](C)C(C)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090908	1	51	1.0	-90.38	357.86	10.46	-79.92
CC([NH2+]C1CC[N@@H+](C)C(C)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090908	1	51	1.0	-81.74	361.57	10.07	-71.67
CC([NH2+]CC1=CC2=CC(F)=CC=C2O1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090909	0	45	0.0	-40.87	356.30	11.11	-29.76
CC([NH2+]CC1=CC=C(OCC(F)F)C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090910	0	49	0.0	-45.29	385.09	11.05	-34.24
CC([NH2+]CC1=CC2=C(C=C1OC(F)F)OCO2)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090911	0	49	0.0	-48.03	398.17	9.02	-39.01
COC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C(Br)=C1	REAL300018090912	0	46	0.0	-46.32	380.01	10.55	-35.77
COCC1=CC=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090913	0	49	0.0	-44.83	389.30	10.43	-34.40
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090914	0	52	0.0	-43.12	421.25	12.91	-30.21
CC([NH2+]CC1=CSC(CN(C)C)=N1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090915	0	49	0.0	-34.88	383.04	7.01	-27.87
CC([NH2+]CC1=CC=C(SC2=CC=CC=C2)C=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090916	0	53	0.0	-47.38	430.43	14.69	-32.69
CC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C(OC(F)F)C=C1C	REAL300018090917	0	52	0.0	-38.91	403.09	11.45	-27.46
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090918	0	59	0.0	-40.91	433.65	11.35	-29.56
CC1=CC=C(CC[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018090919	0	48	0.0	-55.29	368.02	11.90	-43.39
CCCCC(C)C(C)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090920	0	53	0.0	-35.23	375.23	11.47	-23.76
COC1=CC(C)=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1OC	REAL300018090921	0	53	0.0	-39.64	398.57	10.35	-29.29
CC([NH2+]CC1=CC=CC=C1C1CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090922	0	49	0.0	-41.44	372.63	12.60	-28.84
CC([NH2+]CC1=CC(Cl)=CC(Cl)=C1[N+](=O)[O-])C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090923	0	44	0.0	-46.97	382.60	12.71	-34.26
CC1=C(Br)C=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])S1	REAL300018090924	0	42	0.0	-42.41	366.84	11.21	-31.20
CC([NH2+]CCC1=CC=C(F)C=C1F)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090925	0	45	0.0	-46.82	367.59	11.59	-35.23
CC1=CC(CC[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=CC(C)=C1	REAL300018090926	0	51	0.0	-41.77	398.54	12.82	-28.95
CC([NH2+]CC1=CNN=C1C1=CC=CC(Cl)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090927	0	49	0.0	-41.53	406.60	11.07	-30.46
CC([NH2+]C1CCCCC1C1=CC=CC=C1Cl)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090928	0	55	0.0	-35.71	413.71	13.79	-21.92
COC1=CC=C(CC(C)[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C(C)=C1OC	REAL300018090929	0	59	0.0	-43.87	428.74	11.01	-32.86
COC1=CC=C(N2C=C(C[NH2+]C(C)C(CC3=CC=CC=C3)C(=O)[O-])C=N2)C=C1	REAL300018090930	0	53	0.0	-46.51	410.31	11.03	-35.48
CC(CCC1=CSC=C1)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090931	0	48	0.0	-34.63	367.40	11.54	-23.09
COCCC1=CC=C(OCC(C)[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018090932	0	59	0.0	-37.92	448.51	11.15	-26.77
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090933	0	52	0.0	-45.25	416.71	13.09	-32.16
CC([NH2+]CC1=C(F)C=NC=C1Br)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090934	0	41	0.0	-34.85	340.72	9.28	-25.57
CC([NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090935	0	55	0.0	-43.93	426.84	14.06	-29.87
CC([NH2+]CC1=CNN=C1C1=CSC=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090936	0	46	0.0	-44.31	381.34	9.57	-34.74
CC([NH2+]CC1=CC(C2=CC=CC=N2)=NN1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090937	0	48	0.0	-50.71	390.44	8.94	-41.77
CC(CC1=CN(C)N=C1)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090938	0	48	0.0	-38.98	365.19	9.33	-29.65
CC([NH2+]CC1=CN=C2C(=C1)C=NN2C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090939	0	47	0.0	-47.24	370.42	9.72	-37.52
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090940	0	51	0.0	-37.85	398.76	12.67	-25.18
CC(C)SC1=CC=CC(Cl)=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090941	0	52	0.0	-36.82	423.47	13.42	-23.40
CC([NH2+]CC(C)(C)C[N@H+](C)CC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090942	0	63	1.0	-93.41	445.91	14.37	-79.04
CC([NH2+]CC(C)(C)C[N@@H+](C)CC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090942	1	63	1.0	-90.27	454.37	14.65	-75.62
CC([NH2+]CC(C)(C)CN(C)CC1=CC=CC=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090942	1	62	0.0	-50.42	444.54	12.44	-37.98
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090943	0	54	0.0	-42.63	417.24	13.32	-29.31
COCC(CC1CCOCC1)[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090944	0	56	0.0	-37.49	405.99	8.90	-28.59
CC([NH2+]CCCC1=CN(C)N=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090945	0	48	0.0	-47.66	375.66	9.93	-37.73
CC([NH2+]C1CCCC1C1=CC=CC=C1Cl)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090946	0	52	0.0	-35.35	400.16	13.77	-21.58
CC([NH2+]CC1=CN=C(N2CCN(C)CC2)N=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090947	0	57	0.0	-44.77	424.09	8.79	-35.98
CC([NH2+]CC1=CN=C(N2CC[NH+](C)CC2)N=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090947	1	58	1.0	-79.87	440.46	11.37	-68.50
CC([NH2+]C1CC=C(C2=CC=C(Cl)C=C2)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090948	0	53	0.0	-36.97	414.56	14.05	-22.92
CC([NH2+]CC1=C(C2CC2)N(C2=CC=CC=C2)N=N1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090949	0	55	0.0	-45.07	413.64	11.97	-33.10
CC([NH2+]CC1=NC2=C(CC(C)CC2)S1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090950	0	51	0.0	-44.28	398.91	10.96	-33.32
CCC1=CN=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])S1	REAL300018090951	0	44	0.0	-44.11	357.79	9.33	-34.78
CC([NH2+]CC1=CC=C(F)N=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090952	0	41	0.0	-49.71	330.86	8.77	-40.94
CC([NH2+]CC1=CC=CC=C1N1CCCCC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090953	0	57	0.0	-33.63	414.38	12.51	-21.12
CC([NH2+]C1CCC2COCCC2C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090954	0	53	0.0	-44.31	379.17	10.24	-34.07
CC([NH2+]C1CC2(C1)COC(C)(C)C2)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090955	0	53	0.0	-42.78	395.25	10.15	-32.63
CC([NH2+]C1CC2(C1)COC(C)C2)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090956	0	50	0.0	-35.97	365.51	9.38	-26.59
CC([NH2+]C1CCOC2=CC=CC=C2C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090957	0	50	0.0	-36.32	370.52	10.84	-25.48
CC([NH2+]C1CCCC2=C(C=CS2)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090958	0	49	0.0	-42.51	371.50	11.73	-30.78
CC([NH2+]CC1=C2C(=CC=C1)N=CN2C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090959	0	48	0.0	-46.57	372.64	11.95	-34.62
COC1=CC=C(C)C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090960	0	49	0.0	-40.90	378.56	10.61	-30.29
CC([NH2+]CC1=NOC(C2CCC2)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090961	0	48	0.0	-40.93	374.75	10.84	-30.09
CC([NH2+]CC1=NOC(C2(C)CC2)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090962	0	48	0.0	-41.05	377.18	10.76	-30.29
CCC1=CC=CC=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090963	0	48	0.0	-35.51	358.40	11.83	-23.68
CC1=CC(F)=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090964	0	45	0.0	-43.86	357.43	11.34	-32.52
CC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C(C)=C1C	REAL300018090965	0	51	0.0	-35.15	374.61	12.27	-22.88
CC([NH2+]CC1=CC=CC=C1C(C)(C)C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090966	0	54	0.0	-38.37	386.36	12.79	-25.58
CC([NH2+]CC1=CN=C2CCCCCN12)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090967	0	52	0.0	-43.81	378.02	10.91	-32.90
COC1=CC=C2SC(C[NH2+]C(C)C(CC3=CC=CC=C3)C(=O)[O-])=CC2=C1	REAL300018090968	0	49	0.0	-38.35	393.05	11.41	-26.94
CC([NH2+]CC1=CON=C1C1CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090969	0	45	0.0	-43.96	350.15	10.13	-33.83
CC([NH2+]CC1=CC(C2=CC=CC=C2)=NO1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090970	0	48	0.0	-43.39	376.97	11.68	-31.71
CCN1CCC2=CC(C[NH2+]C(C)C(CC3=CC=CC=C3)C(=O)[O-])=CC=C21	REAL300018090971	0	54	0.0	-39.07	401.30	11.15	-27.92
CC([NH2+]C1CCC2(COC(C)(C)C2)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090972	0	59	0.0	-34.51	410.22	10.92	-23.59
CSC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1Cl	REAL300018090973	0	46	0.0	-48.97	384.83	12.07	-36.90
CC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=CC=C1C1CC1	REAL300018090974	0	52	0.0	-36.62	393.14	13.21	-23.41
COC1=CC=CC2=C1CCCC([NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-])C2	REAL300018090975	0	56	0.0	-41.06	408.72	12.00	-29.06
CCOC1=CC(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=CC=N1	REAL300018090976	0	48	0.0	-44.17	370.94	8.17	-36.00
CC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1C1CC1	REAL300018090977	0	52	0.0	-41.74	400.68	13.34	-28.40
CC1=NN(C2=CC=C(C[NH2+]C(C)C(CC3=CC=CC=C3)C(=O)[O-])C(C)=C2)C=C1	REAL300018090978	0	55	0.0	-51.40	429.94	13.04	-38.36
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090979	0	52	0.0	-49.34	424.61	13.02	-36.32
CC1=NN(C2=CC=C(C[NH2+]C(C)C(CC3=CC=CC=C3)C(=O)[O-])C=C2)C=C1Cl	REAL300018090980	0	52	0.0	-42.89	417.63	12.79	-30.10
CC(C)CC1CCCC1[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090981	0	54	0.0	-37.45	384.97	12.34	-25.11
CC([NH2+]C1CC(C2CCC2)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090982	0	49	0.0	-39.20	366.31	11.57	-27.63
CC([NH2+]CC1=CN=C(C2CCOCC2)O1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090983	0	52	0.0	-47.00	401.87	7.06	-39.94
CC([NH2+]CC1=NOC(C2CC2)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090984	0	45	0.0	-41.25	358.17	10.34	-30.91
CC([NH2+]CC1=CC=C2OC(C)C(C)C2=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090985	0	53	0.0	-45.76	407.64	11.81	-33.95
CC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1OC(F)F	REAL300018090986	0	49	0.0	-36.14	385.45	10.92	-25.22
CC(C)C1=CC=C(O)C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018090987	0	52	0.0	-35.38	394.94	9.80	-25.58
CC1=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])NN=C1C(F)(F)F	REAL300018090988	0	45	0.0	-43.63	363.82	8.54	-35.09
CC([NH2+]C1CCC2(CCC2)CC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090989	0	52	0.0	-34.08	364.25	11.51	-22.57
CC1=CC=C(C[NH2+]C(C)C(CC2=CC=CC=C2)C(=O)[O-])C=C1O	REAL300018090990	0	46	0.0	-38.59	353.09	8.43	-30.16
CC([NH2+]CC1=NC(C2CC2)=CS1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090991	0	45	0.0	-40.79	357.84	9.76	-31.03
CC([NH2+]CC1=CN(CC2CC2)N=N1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090992	0	48	0.0	-44.83	379.13	9.50	-35.33
CC([NH2+]CC1=CC=C2CCOC2=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090993	0	47	0.0	-46.60	370.10	10.56	-36.04
CC([NH2+]CC1=NC2=C(CCCC2)N1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090994	0	49	0.0	-37.77	364.96	9.59	-28.18
CC([NH2+]CC1=CC=C2COCCC2=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090995	0	50	0.0	-40.03	375.72	10.61	-29.42
CC1=CC=CC(F)=C1C[NH2+]C(C)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090996	0	45	0.0	-44.09	356.57	11.24	-32.85
CC([NH2+]CC1=CC=CC=C1C1CCC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090997	0	52	0.0	-35.52	385.50	13.04	-22.48
CC([NH2+]CC1=CN(C)N=C1C1CCOCC1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090998	0	56	0.0	-47.82	432.04	9.85	-37.97
CC([NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018090999	0	50	0.0	-43.16	390.39	10.44	-32.72
CC([NH2+]C1CC(COCC2=CC=CC=C2)C1)C(CC1=CC=CC=C1)C(=O)[O-]	REAL300018091000	0	56	0.0	-35.90	426.17	12.43	-23.47
CCC(C[NH2+]CC1=CC=C(C)C(F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109019	0	45	0.0	-44.88	353.44	11.10	-33.78
CCC(C[NH2+]C1CCCCC1(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109020	0	51	0.0	-35.30	350.77	10.81	-24.49
CCC(C[NH2+]CC1=CC(Cl)=CC=C1[N+](=O)[O-])(C(=O)[O-])C1=CC=CC=C1	REAL300018109022	0	44	0.0	-40.05	363.12	11.48	-28.57
CCC(C[NH2+]C(C)CCC=C(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109023	0	51	0.0	-39.14	375.96	11.49	-27.65
CCC(C[NH2+]C1CC(C)(C)CC(C)(C)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109024	0	57	0.0	-37.53	396.65	11.69	-25.84
CCC(C[NH2+]C(C)CCC1=CNC2=CC=CC=C12)(C(=O)[O-])C1=CC=CC=C1	REAL300018109025	0	55	0.0	-43.48	415.60	12.58	-30.90
CCC(C[NH2+]CC1=CC=C(OC)C(OC)=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018109026	0	50	0.0	-42.05	401.31	10.18	-31.87
CCC(C[NH2+]CC1=CC=C(C2=CC=CS2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109027	0	49	0.0	-43.00	388.19	13.04	-29.96
CCC(C[NH2+]CC1=CC2=CC=CC=C2S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109028	0	45	0.0	-43.70	359.80	12.01	-31.69
CCC(C[NH2+]CC1=CC=C(OC(C)C)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109029	0	52	0.0	-44.97	396.00	11.24	-33.73
CCCCCCCOC1=CC=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018109030	0	64	0.0	-43.75	480.97	14.52	-29.23
CCC(C[NH2+]CC(C)CC1=CC=C(C(C)(C)C)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109031	0	63	0.0	-44.03	459.65	14.76	-29.27
CCC(C[NH2+]CC1=CC=C(F)C(C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109032	0	45	0.0	-47.31	353.45	11.09	-36.22
CCC(C[NH2+]C1CC(C)CCC1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109033	0	51	0.0	-36.98	363.74	11.05	-25.93
CCC(C[NH2+]CC1=C2NC=CC2=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109034	0	46	0.0	-40.86	352.92	10.40	-30.46
CCC(C[NH2+]CC1=CSC([N+](=O)[O-])=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109035	0	41	0.0	-58.15	346.76	10.19	-47.96
CCC(C[NH2+]CC1=CC=CC=C1N1CCOCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109036	0	55	0.0	-36.31	406.98	10.02	-26.29
CCC(C[NH2+]C1CC(C)CC(C)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109037	0	51	0.0	-37.69	360.25	10.74	-26.95
CCC(C[NH2+]CC1=CC=C(CC(C)C)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109038	0	54	0.0	-42.61	407.91	13.08	-29.53
CCC(C[NH2+]CC1=CC=CC(C2=CC=C(C)C=C2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109039	0	55	0.0	-45.99	422.33	14.48	-31.51
CCC(C[NH2+]CC1=CC(C)=CC(C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109040	0	48	0.0	-42.98	369.53	11.72	-31.26
CCC(C[NH2+]CC1=CC(OC)=CC=C1Br)(C(=O)[O-])C1=CC=CC=C1	REAL300018109041	0	46	0.0	-42.94	371.61	10.27	-32.67
CCC(C[NH2+]CC1=CC=C(OC)C([N+](=O)[O-])=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109042	0	48	0.0	-50.08	377.08	11.12	-38.96
CCC(C[NH2+]CC1=CC(Cl)=CC(Cl)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109043	0	42	0.0	-43.77	355.87	11.48	-32.29
CCC(C[NH2+]CC1=C(C)C=CC=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109044	0	48	0.0	-41.51	359.87	11.47	-30.04
CCC(C[NH2+]CC1=CC=CC(C2=CC=CC=C2C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109045	0	55	0.0	-39.91	417.60	14.47	-25.44
CCC(C[NH2+]CC1=CC=CC(OC(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109046	0	46	0.0	-48.63	365.97	9.98	-38.65
CCOC1=CC=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)C=C1OCC	REAL300018109047	0	56	0.0	-48.33	429.18	11.43	-36.90
CCC(C[NH2+]C1CCC(C(C)C)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109048	0	54	0.0	-38.01	366.71	11.61	-26.40
CCC(C[NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109049	0	45	0.0	-49.01	373.45	11.81	-37.20
CCC(C[NH2+]CC1=CC=C(F)C=C1Br)(C(=O)[O-])C1=CC=CC=C1	REAL300018109050	0	42	0.0	-37.40	345.09	11.09	-26.31
CCC(C[NH2+]CC1=CC=C2OC(F)(F)OC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109051	0	45	0.0	-46.66	361.16	9.50	-37.16
CCC(C[NH2+]CC1=CC=NC2=CC=CC=C12)(C(=O)[O-])C1=CC=CC=C1	REAL300018109052	0	47	0.0	-46.51	358.87	10.74	-35.77
CCC(C[NH2+]CC1=CC=CC(OC(F)(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109053	0	46	0.0	-48.44	372.72	10.19	-38.25
CCC(C[NH2+]CC1=CC=C(S(C)(=O)=O)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109054	0	48	0.0	-55.80	387.40	7.92	-47.88
CCC(C[NH2+]CC1=CC=C(C2=CC=CC=C2OC)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109055	0	56	0.0	-46.59	434.93	13.46	-33.13
CCC(C[NH2+]C(C)CCOCC1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109056	0	55	0.0	-41.50	417.71	11.79	-29.71
CCC(C[NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109057	0	49	0.0	-45.14	387.22	12.68	-32.46
CCC(C[NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109058	0	52	0.0	-42.77	411.77	14.36	-28.41
CCC(C[NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109059	0	52	0.0	-42.56	412.50	14.32	-28.24
CCC(C[NH2+]C(C)CCCC(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109060	0	53	0.0	-39.57	384.34	11.58	-27.99
CCC(C[NH2+]CC1=CC=C(OC)C2=CC=CC=C12)(C(=O)[O-])C1=CC=CC=C1	REAL300018109061	0	52	0.0	-42.96	391.74	11.96	-31.00
CCC1=CC=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018109062	0	45	0.0	-40.32	356.00	11.15	-29.17
CCC(C[NH2+]CC1=NC2=CC=CC=C2N1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109063	0	48	0.0	-45.92	373.13	10.74	-35.18
CCC(C[NH2+]CC1=CC=C2OCCC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109064	0	47	0.0	-44.20	358.30	10.31	-33.89
CCC(C[NH2+]CC1=CSC(Br)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109065	0	39	0.0	-41.46	334.07	10.15	-31.31
CCC(C[NH2+]CC1=CC=CC=C1OCC1=CC=NC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109066	0	55	0.0	-37.24	427.14	12.05	-25.19
CCC(C[NH2+]CC1=CC=CC=C1OCC1=CC=CN=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109067	0	55	0.0	-39.36	431.40	11.96	-27.40
CCC(C[NH2+]CC1=CC=C(N2CCCC2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109068	0	53	0.0	-42.92	395.48	10.30	-32.62
CCC(C[NH2+]CC1=CC=CC(NS(C)(=O)=O)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109069	0	50	0.0	-54.94	400.30	7.11	-47.83
CCC(C[NH2+]CC1=C2C=CNC2=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109070	0	46	0.0	-42.84	357.89	10.41	-32.43
CCC(C[NH2+]CC1=CC=C2C=CNC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109071	0	46	0.0	-41.93	352.92	10.42	-31.51
CCC(C[NH2+]CC1=CC(C)=NN1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109072	0	45	0.0	-45.88	344.11	8.53	-37.35
CCC(C[NH2+]C(C)CC1=CC=CS1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109073	0	45	0.0	-41.86	352.14	10.82	-31.04
CCC(C[NH2+]CC1=CC=CC2=C1OC(F)(F)O2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109074	0	45	0.0	-50.11	361.11	9.48	-40.63
CCC(C[NH2+]CC1=CC=C(F)C=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109075	0	45	0.0	-42.59	343.59	11.17	-31.42
CCC(C[NH2+]CC1=CC=C2OC(C)(C)CCC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109076	0	56	0.0	-46.64	417.34	12.22	-34.42
CCC(C[NH2+]C(C)CC(C)(C)C1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109077	0	57	0.0	-36.34	397.38	13.39	-22.95
CCC(C[NH2+]CC1=CC=CC=C1N(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109078	0	50	0.0	-36.75	372.81	10.39	-26.36
CCC(C[NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109079	0	51	0.0	-48.72	395.95	12.04	-36.68
CCC(C[NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109080	0	51	0.0	-44.77	390.97	12.05	-32.72
CCC(C[NH2+]CC1=CC=C(N2CC[NH+](C)CC2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109081	0	60	1.0	-76.39	438.85	11.48	-64.91
CCC(C[NH2+]CC1=CC=C(N2CCN(C)CC2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109081	1	59	0.0	-44.38	435.94	9.10	-35.28
CCC(C[NH2+]CC1=C(N2CCOCC2)N(C)N=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109082	0	58	0.0	-40.32	426.61	8.01	-32.31
CCC(C[NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109083	0	51	0.0	-50.05	408.05	8.89	-41.16
CCC(C[NH2+]C1CCN(C2=CN=CC=N2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109084	0	52	0.0	-43.11	382.27	8.23	-34.88
CCC(C[NH2+]C1CCN(CC2=CC=CC=N2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109085	0	56	0.0	-42.03	413.38	9.34	-32.69
CCC(C[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109086	0	49	0.0	-48.19	386.79	11.66	-36.53
CCC(C[NH2+]CC1=C(C)NN=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109087	0	45	0.0	-47.54	347.20	7.93	-39.61
CCC(C[NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109088	0	49	0.0	-47.63	397.11	12.13	-35.50
CCC(C[NH2+]CC1=CN(C(C)(C)C)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109089	0	51	0.0	-44.81	389.47	10.21	-34.60
CCC(C[NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109090	0	49	0.0	-43.79	391.76	11.11	-32.68
CCC(C[NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109091	0	62	1.0	-76.35	458.51	13.36	-62.99
CCC(C[NH2+]CC1=CC(Cl)=CC=C1OC(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109092	0	46	0.0	-45.05	381.34	10.54	-34.51
CCC(C[NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109093	0	49	0.0	-39.37	406.13	13.68	-25.69
CCC(C[NH2+]CC1=CNN=C1C1=CC=C2OCOC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109094	0	52	0.0	-59.17	409.08	8.92	-50.25
CCC(C[NH2+]CC1=CNN=C1C1=CC=CC(OC)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109095	0	53	0.0	-51.15	407.11	9.55	-41.60
CCC(C[NH2+]CC1=CN=C(N2CCCC2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109096	0	52	0.0	-48.38	391.43	10.35	-38.03
CCC(C[NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109097	0	55	0.0	-48.16	432.87	11.91	-36.25
CCC(C[NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109098	0	55	0.0	-48.25	430.76	11.98	-36.27
CCC(C[NH2+]CC1=CC=C(OCC[NH+](C)C)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109099	0	58	1.0	-77.37	430.36	12.04	-65.33
CCC(C[NH2+]CC1=CN(C)N=C1C(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109100	0	51	0.0	-45.95	391.92	10.04	-35.91
CCC(C[NH2+]CC1=CC=CC(OCCOC)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109101	0	53	0.0	-47.60	411.70	9.89	-37.71
CCC(C[NH2+]CC1=CC=C(OC)C(Cl)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109102	0	46	0.0	-46.03	367.09	10.24	-35.79
CCC(C[NH2+]CC1=CSC(C2=CC=CC=N2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109103	0	47	0.0	-39.60	381.82	9.32	-30.28
CCC(C[NH2+]CC1=CC2=C(C=C1[N+](=O)[O-])OCCO2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109104	0	50	0.0	-50.42	385.10	10.13	-40.29
CCC(C[NH2+]CC1=NC2=CC=CC=C2N1C(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109105	0	54	0.0	-51.97	408.09	11.96	-40.01
CCC(C[NH2+]CC1=CC(Br)=CN=C1OC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109106	0	45	0.0	-39.08	369.45	7.86	-31.22
CCC(C[NH2+]CC1=CC=CN=C1OC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109107	0	45	0.0	-43.48	347.33	7.17	-36.31
CCC(C[NH2+]CC1=CC=C(Br)C=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109108	0	41	0.0	-38.30	337.84	9.17	-29.13
CCC(C[NH2+]CC1=CN=C(N2CCOCC2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109109	0	51	0.0	-47.30	400.40	7.71	-39.59
CCC(C[NH2+]CC1=CC=CC2=NC=CC=C12)(C(=O)[O-])C1=CC=CC=C1	REAL300018109110	0	47	0.0	-46.27	358.51	10.72	-35.55
CCC(C[NH2+]CC1=CC=CC(OCC(F)(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109111	0	49	0.0	-48.54	397.65	11.08	-37.46
CCC(C[NH2+]CC1=CN=C(C)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109112	0	41	0.0	-41.36	328.25	8.36	-33.00
CCC(C[NH2+]CC1=CC=CC2=C1OCCO2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109113	0	48	0.0	-45.82	369.59	9.61	-36.21
CCC(C[NH2+]CC1=CC=CC2=C1OCCCO2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109114	0	51	0.0	-40.30	381.37	10.41	-29.89
CCC(C[NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109115	0	49	0.0	-43.16	386.25	12.70	-30.46
CCC(C[NH2+]C1CC(C2=CC=CC=C2Cl)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109116	0	49	0.0	-41.71	384.23	12.57	-29.14
CCC(C[NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109117	0	50	0.0	-52.15	395.88	11.68	-40.47
CCC(C[NH2+]CC1=CN=C(N2CCOCC2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109118	0	53	0.0	-48.36	398.98	8.80	-39.56
CCCN1C2=CC=CC=C2N=C1C[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109119	0	54	0.0	-44.42	412.56	12.46	-31.96
CCCOC1=CC=CC(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018109120	0	52	0.0	-45.81	399.57	11.42	-34.39
CCC(C[NH2+]C(C)CN1C=NC=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109121	0	44	0.0	-43.65	336.00	10.79	-32.86
C#CCCOC1=CC=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018109122	0	51	0.0	-46.39	405.36	11.94	-34.45
CCC(C[NH2+]CC1=CC(C2=CC=CC=C2)=CS1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109123	0	49	0.0	-43.75	392.76	12.98	-30.77
CCC(C[NH2+]CC1=CC=C(F)C(C2=CC=CS2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109124	0	49	0.0	-47.09	399.11	13.24	-33.85
CCC(C[NH2+]CC1=CC2=C(C)NN=C2N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109125	0	47	0.0	-60.73	369.78	8.92	-51.81
CCC(C[NH2+]CC1=CC=CC(OC2CCCC2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109126	0	56	0.0	-41.89	415.64	12.59	-29.30
CCC1=NC=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018109127	0	44	0.0	-45.18	354.90	9.11	-36.07
CCC(C[NH2+]CC1=CC=CC=C1N1C=NC=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109128	0	48	0.0	-37.97	367.66	13.25	-24.72
CCC(C[NH2+]CC1=CN(C)N=C1C1=CC=CN=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109129	0	51	0.0	-47.21	396.76	9.88	-37.33
CCC(C[NH2+]CC1=CN(C)N=C1C1=CC=NC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109130	0	51	0.0	-55.46	400.91	9.81	-45.65
CCC(C[NH2+]CC1=CN=C2C=CC=CN12)(C(=O)[O-])C1=CC=CC=C1	REAL300018109131	0	45	0.0	-45.38	349.25	10.91	-34.47
CCC(C[NH2+]CC1=CN=C(N(C)C)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109132	0	46	0.0	-42.29	363.16	9.44	-32.85
CCC(C[NH2+]CC1=CC=CC(OC(C)C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109133	0	52	0.0	-41.33	390.83	11.24	-30.09
CCC(C[NH2+]CC1=CSC(C2=CC=C(C)C=C2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109134	0	51	0.0	-37.55	407.80	11.86	-25.69
CCC(C[NH2+]CC1=CSC(C(C)C)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109135	0	47	0.0	-39.99	374.49	9.43	-30.56
CCC(C[NH2+]CC1=CSC(C2CC2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109136	0	45	0.0	-36.26	358.01	9.62	-26.64
CCC(C[NH2+]CC1=CSC(COC2=CC=CC=C2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109137	0	52	0.0	-47.72	418.84	10.78	-36.94
CCC1=NC(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)=CS1	REAL300018109138	0	44	0.0	-45.58	354.76	8.87	-36.71
CCC(C[NH2+]C(C)CCC1=CC=CC(F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109139	0	51	0.0	-41.67	385.41	12.56	-29.11
CCC(C[NH2+]C(C)CCC1=CC=CC(C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109140	0	54	0.0	-40.82	405.09	13.18	-27.64
CCC(C[NH2+]C(C)CCC1=CC=CC(C(F)(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109141	0	54	0.0	-42.05	417.73	13.49	-28.56
CCC(C[NH2+]C(C)CCC1=CC=C(C)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109142	0	54	0.0	-42.56	405.09	13.20	-29.36
CCC(C[NH2+]C1CCC(F)(F)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109143	0	45	0.0	-43.50	331.03	9.92	-33.58
CCC(C[NH2+]C1CCN(C(C)C2=CC=CC=C2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109144	0	57	0.0	-37.01	415.04	11.12	-25.89
CCC(C[NH2+]C1CC[NH+](CC2CC2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109145	0	55	1.0	-90.74	389.49	11.90	-78.84
CCC(C[NH2+]C1CCN(CC2CC2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109145	1	54	0.0	-38.00	389.40	9.31	-28.69
CCC(C[NH2+]CC1=CSC(C(C)(C)C)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109146	0	50	0.0	-45.07	393.41	9.94	-35.13
CCC(C[NH2+]CC1=CSC(C2=CSC=C2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109147	0	45	0.0	-37.35	377.43	10.12	-27.23
CCC(C[NH2+]CC1=CC=C(C2=CC=CC(F)=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109148	0	49	0.0	-39.97	395.81	13.24	-26.73
CCC(C[NH2+]C1CCN(C2=CC=C(F)C=C2F)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109149	0	54	0.0	-42.62	411.03	11.09	-31.53
CCC(C[NH2+]CC1=CC2=NC=CN=C2C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109150	0	46	0.0	-50.30	362.76	8.81	-41.49
CCC(C[NH2+]CC1=CC=CC=C1OC1CCCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109151	0	56	0.0	-42.00	420.43	12.65	-29.35
CCC(C[NH2+]CC1=CN2C=C(Cl)C=CC2=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109152	0	45	0.0	-49.69	370.41	11.41	-38.28
CCC(C[NH2+]CC1=CN=C(C(C)(C)C)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109153	0	50	0.0	-44.69	393.56	10.19	-34.50
CCC(C[NH2+]C1CC[NH+](CC(C)C)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109154	0	57	1.0	-90.98	401.08	11.73	-79.25
CCC(C[NH2+]CC1=C(C)SC(C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109155	0	45	0.0	-39.63	351.50	11.00	-28.63
CCC(C[NH2+]CC1=CC=C(C2=CC=C(C)C=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109156	0	52	0.0	-43.15	411.65	13.93	-29.22
CCC(C[NH2+]CC1=CC([N+](=O)[O-])=CC=C1OC(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109157	0	48	0.0	-52.53	392.81	10.69	-41.84
CCC(C[NH2+]CC1=CC(Cl)=CC(Cl)=C1OC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109158	0	46	0.0	-43.76	388.98	10.83	-32.93
C#CCOC1=CC=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018109159	0	48	0.0	-46.49	379.26	11.15	-35.34
CCOC1=C(OC)C=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)C=C1OC	REAL300018109160	0	57	0.0	-49.06	436.17	10.53	-38.53
CCC(C[NH2+]C1CCN(CC2=CC=NC=C2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109161	0	56	0.0	-45.73	413.77	9.21	-36.52
CCC(C[NH2+]C1CC[NH+](C(C)(C)C)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109162	0	57	1.0	-85.88	386.28	11.03	-74.85
CCC(C[NH2+]CC1=CC=CC(OCCCOC)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109163	0	56	0.0	-44.70	433.25	10.49	-34.21
CCC(C[NH2+]CC1=CC=C(SC)C(OC)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109164	0	50	0.0	-45.18	390.47	10.73	-34.45
CCC(C)OC1=CC(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)=CC=C1OC	REAL300018109165	0	59	0.0	-48.16	445.99	11.93	-36.23
C=C(C)COC1=CC(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)=CC=C1OC	REAL300018109166	0	57	0.0	-45.02	434.48	11.87	-33.15
CCC(C[NH2+]CC1=CC=C(OC)C(OCCC(C)C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109167	0	62	0.0	-48.19	467.88	12.62	-35.57
CCC(C[NH2+]C1CCN(CCN2CCOCC2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109168	0	63	0.0	-40.23	448.17	6.50	-33.73
CCOCC1=CC(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)=CC=C1OC	REAL300018109169	0	56	0.0	-39.09	425.15	10.60	-28.49
CCC(C[NH2+]CC1=CC(C2=CC=CC=C2)=NN1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109170	0	49	0.0	-48.92	381.81	10.40	-38.52
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109171	0	51	0.0	-45.23	400.61	11.42	-33.81
CCN1C=CN=C1C[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109172	0	45	0.0	-37.35	343.30	9.64	-27.71
CCC(C[NH2+]CC1=C(OCC(F)(F)F)N(C)N=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109173	0	52	0.0	-50.33	424.13	8.91	-41.42
CCCC(CC1=CC=CC=C1)[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109174	0	54	0.0	-37.81	394.81	13.15	-24.66
CCC(C[NH2+]CC1=CN(C2=CC=CC=C2)N=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109175	0	48	0.0	-46.94	379.63	10.22	-36.72
CCC(C[NH2+]CC1=NC(C2=CC=CC=C2)=CS1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109176	0	48	0.0	-44.62	384.71	11.16	-33.46
CCN1N=C(C)C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)=C1C	REAL300018109177	0	51	0.0	-42.03	386.11	10.12	-31.91
CCC(C[NH2+]C(C)CCC1=CC=C(C(F)(F)F)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109178	0	54	0.0	-46.19	422.42	13.52	-32.67
C=CCOC1=CC=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)C=C1Cl	REAL300018109179	0	50	0.0	-46.76	407.00	11.75	-35.01
CCC(C[NH2+]CC1=CN=C(C2=CC=CC=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109180	0	48	0.0	-43.93	387.44	11.49	-32.44
CCC(C[NH2+]C(CCOC)CC1=CC=CC(F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109181	0	55	0.0	-39.69	413.40	11.51	-28.18
CCC(C[NH2+]C1CCCC1CCC(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109182	0	57	0.0	-37.78	404.41	12.98	-24.80
CCCCC1CCCC1[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109183	0	54	0.0	-37.66	386.85	12.46	-25.20
CCC(C[NH2+]CC1=CC(OC)=CC2=C1OC(C)C2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109184	0	54	0.0	-40.65	413.14	10.27	-30.38
CCC(C[NH2+]CC1=NN(C)C2=CC=CC=C21)(C(=O)[O-])C1=CC=CC=C1	REAL300018109185	0	48	0.0	-44.78	371.50	10.31	-34.47
CCC(C[NH2+]CC1=C2C=CC=CC2=NN1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109186	0	45	0.0	-47.75	348.45	9.01	-38.74
CCC(C[NH2+]CC1=NNC2=CC=CC=C21)(C(=O)[O-])C1=CC=CC=C1	REAL300018109186	1	45	0.0	-45.19	349.50	9.10	-36.09
CCC(C[NH2+]CC1=CC=C(N(C)C)C(F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109187	0	50	0.0	-46.03	382.63	9.94	-36.09
CCC(C[NH2+]CC1=NC=CN1CC(F)(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109188	0	45	0.0	-41.74	363.92	9.88	-31.86
CCC(C[NH2+]C1CC[NH+](C2CCCCC2C)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109189	0	64	1.0	-91.88	430.97	13.13	-78.75
CCC(C[NH2+]C(CC1=CC=CC(Cl)=C1)CC(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109190	0	57	0.0	-33.20	423.39	13.94	-19.26
CCC(C[NH2+]CC1=CC=C2OC(C)(C)CC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109191	0	53	0.0	-43.24	398.97	11.64	-31.60
CCC(C[NH2+]CC1=CC(C)=NS1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109192	0	41	0.0	-49.74	333.27	8.81	-40.93
CCC(C[NH2+]CC1=COC(C2=CC=CC=C2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109193	0	48	0.0	-39.84	378.22	8.83	-31.01
CCC(C[NH2+]CC1=CSC(C2=CC=CS2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109194	0	45	0.0	-41.62	383.20	10.22	-31.40
CCC(C[NH2+]C(C)CC1=CSC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109195	0	45	0.0	-42.25	351.72	10.65	-31.60
CCC(C[NH2+]CC1CCCCCCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109196	0	54	0.0	-37.38	363.50	11.60	-25.78
CCC(C[NH2+]CC1=NC(C)=CS1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109197	0	41	0.0	-41.90	328.13	8.13	-33.77
CCC(C[NH2+]CC1=CNN=C1C1=CC=CC(C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109198	0	52	0.0	-42.18	399.17	10.92	-31.26
CCC(C[NH2+]CC1=CC(OC)=CC(C(F)(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109199	0	49	0.0	-44.55	389.78	10.69	-33.86
CCC(C[NH2+]CC1=CC=C(Br)C=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018109200	0	42	0.0	-37.32	356.40	11.53	-25.79
CCC(C[NH2+]C(C)CSC(C)(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109201	0	51	0.0	-39.11	378.16	11.21	-27.90
CCC(C[NH2+]CC1=CN=C(N(C)C)N1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109202	0	50	0.0	-49.63	385.34	9.46	-40.17
CCC(C[NH2+]CC1=NC(C2=CC=CC=C2)=CN1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109203	0	49	0.0	-53.96	385.63	10.70	-43.26
CCC(C[NH2+]CC1=CC=C(OCC(C)C)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109204	0	55	0.0	-43.66	415.08	12.09	-31.57
CCC(C[NH2+]CC1=CC=C(OCCOC)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109205	0	53	0.0	-48.12	411.70	9.89	-38.23
CCC(C[NH2+]C(COC)CC(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109206	0	51	0.0	-38.10	366.43	9.11	-28.99
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109207	0	51	0.0	-38.15	398.12	13.67	-24.48
CCC(C[NH2+]CC1CCCC(C)(C)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109208	0	54	0.0	-41.16	381.71	11.62	-29.54
CCC(C[NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109209	0	46	0.0	-45.88	377.70	10.59	-35.29
CCC(C[NH2+]CC1=CC=C(N(C)C)C=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109210	0	53	0.0	-39.21	388.28	11.46	-27.75
CCC(C[NH2+]CC1=CC=C2CCCC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109211	0	49	0.0	-39.43	367.10	12.30	-27.13
CCC(C[NH2+]C(C)CC1=CC=CC=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109212	0	51	0.0	-34.68	371.85	12.18	-22.50
CCC(C[NH2+]C(C)CC1=CC=CC(C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109213	0	51	0.0	-41.57	378.62	12.41	-29.16
CCC(C[NH2+]CC1=CC2=C(C=C1OC)OCO2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109214	0	49	0.0	-44.00	380.87	8.42	-35.58
CCC(C[NH2+]CC1=CC(OC)=C(OC)C=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018109215	0	50	0.0	-38.54	392.09	10.07	-28.47
CCC(C[NH2+]CC1=C(OC)C=CS1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109216	0	43	0.0	-35.53	342.53	8.88	-26.65
CCC(C[NH2+]CC1=CC=CC(OCC(C)C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109217	0	55	0.0	-41.88	414.52	12.12	-29.76
CCC(C[NH2+]CC1=CC=C(F)C2=CC=CC=C12)(C(=O)[O-])C1=CC=CC=C1	REAL300018109218	0	48	0.0	-48.01	373.24	12.56	-35.45
CCC(C[NH2+]CC1=CC=C(OC)C(CN2C=CC=N2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109219	0	56	0.0	-52.22	438.80	11.38	-40.84
CCC(C[NH2+]CCC1CCOCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109220	0	49	0.0	-43.79	360.15	8.94	-34.85
CCC(C[NH2+]CC1CCSCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109221	0	46	0.0	-45.59	347.30	10.45	-35.14
CCC(C[NH2+]CC1=CC=CC=C1OCC(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109222	0	55	0.0	-38.00	418.25	12.18	-25.82
CCC(C[NH2+]CC1CCCCCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109223	0	51	0.0	-41.00	358.92	11.18	-29.82
CCC(C[NH2+]CC1=CC=CC2=C1OC(C)(C)C2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109224	0	53	0.0	-40.02	398.86	11.61	-28.41
CCC(C[NH2+]CC1=C(Cl)C=NC=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018109225	0	41	0.0	-37.50	345.58	9.41	-28.09
CCC(C[NH2+]CC1=NC2=C(CCCC2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109226	0	48	0.0	-45.01	375.24	10.14	-34.87
CCC(C[NH2+]CC1=CC=NC=C1Br)(C(=O)[O-])C1=CC=CC=C1	REAL300018109227	0	41	0.0	-47.66	337.56	9.20	-38.46
CCC(C[NH2+]CC1=CC=NC=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018109228	0	41	0.0	-48.28	333.96	9.10	-39.18
CCC(C[NH2+]CC(C)(C)N1CCOCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109229	0	54	0.0	-39.43	374.88	7.40	-32.03
CCC(C[NH2+]CC1=CC(F)=CC(Br)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109230	0	42	0.0	-44.61	350.12	11.15	-33.46
CCC([NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1)C1CCCC1	REAL300018109231	0	51	0.0	-33.36	346.33	10.80	-22.56
CCC(C[NH2+]CC1=NN(C)C(C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109232	0	45	0.0	-46.35	349.07	8.57	-37.78
CCC(C[NH2+]C(C)CC1=CC=C(F)C=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018109233	0	48	0.0	-43.21	370.44	12.58	-30.63
CCC(C[NH2+]CC1=CN(C)N=C1C1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109234	0	52	0.0	-51.39	406.02	11.56	-39.83
CCC1=NC=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)C=N1	REAL300018109235	0	46	0.0	-50.01	359.67	8.98	-41.03
CCC(C[NH2+]CC1=CC=CC(N2C=CC=N2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109236	0	49	0.0	-47.81	379.92	11.59	-36.22
CCN1C=NC=C1C[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109237	0	45	0.0	-44.27	338.33	10.52	-33.75
CCC(C[NH2+]CC1=CC=C(C(F)(F)F)C=C1[N+](=O)[O-])(C(=O)[O-])C1=CC=CC=C1	REAL300018109238	0	47	0.0	-44.36	385.21	11.97	-32.39
CCC(C[NH2+]CC1=CN=C(C)N1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109239	0	45	0.0	-43.31	342.95	9.43	-33.88
CCC(C[NH2+]CC1=CC2=CC=NC=C2C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109240	0	47	0.0	-45.82	362.56	10.86	-34.96
CCC(C[NH2+]CC1=CC(C)=C(Br)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109241	0	42	0.0	-39.32	353.05	10.83	-28.49
CCC(C[NH2+]CC1=CC=CC2=NNC=C21)(C(=O)[O-])C1=CC=CC=C1	REAL300018109242	0	45	0.0	-53.14	352.83	9.09	-44.05
CCC(C[NH2+]CC1=CC=CC2=CNN=C21)(C(=O)[O-])C1=CC=CC=C1	REAL300018109243	0	45	0.0	-37.81	348.69	9.16	-28.65
CCC(C[NH2+]CC1=CN=C2CCCN12)(C(=O)[O-])C1=CC=CC=C1	REAL300018109244	0	46	0.0	-45.81	347.56	9.97	-35.84
CCC(C[NH2+]C1CCN(S(C)(=O)=O)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109245	0	50	0.0	-50.25	376.14	6.23	-44.02
CCC(C[NH2+]CC1=CC=C(F)C=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109246	0	41	0.0	-38.82	322.93	8.65	-30.17
CCC(C[NH2+]CC1=C(C)N=CS1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109247	0	41	0.0	-45.17	330.62	8.15	-37.02
CCC(C[NH2+]CC1=CC(F)=CC(OC)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109248	0	46	0.0	-47.34	362.64	9.76	-37.58
CCC(C[NH2+]C(C)CC1=CN=CC=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109249	0	46	0.0	-44.96	348.28	8.02	-36.94
CCC(C[NH2+]CC1=CN=C(C(C)(C)C)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109250	0	52	0.0	-49.71	398.35	10.35	-39.36
CCC(C[NH2+]C1CCN(C2=CC=CC=C2OC)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109251	0	58	0.0	-40.80	427.63	10.32	-30.48
CCC(C[NH2+]CC1=CC=C(C)C=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018109252	0	45	0.0	-35.02	356.52	11.58	-23.44
CCC(C[NH2+]CC1=CC(OC)=CC=C1OC(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109253	0	50	0.0	-41.93	389.77	9.39	-32.54
CCC(C[NH2+]CC1=C(Cl)C=CC=C1OC(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109254	0	46	0.0	-41.78	378.69	10.44	-31.34
CCC(C[NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109255	0	44	0.0	-56.85	367.39	11.43	-45.42
CCC(C[NH2+]CCC1=CC=CC(Cl)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109256	0	45	0.0	-39.90	359.18	11.72	-28.18
CCC(C[NH2+]C1CCCC1C1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109257	0	52	0.0	-36.40	370.66	13.03	-23.37
CCC(C[NH2+]CC1=CC=C(OC2=CC=CN=C2)C(C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109258	0	55	0.0	-45.31	424.71	12.10	-33.21
CCC(C[NH2+]CC1=CN=C(C2=CC=C(C)C=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109259	0	51	0.0	-46.24	413.15	12.09	-34.15
CCC(C[NH2+]CC1=CC(Cl)=CC2=CC=CN=C21)(C(=O)[O-])C1=CC=CC=C1	REAL300018109260	0	47	0.0	-37.36	378.88	11.52	-25.84
CCC(C[NH2+]CC1=C(Cl)C=CC2=CC=CN=C21)(C(=O)[O-])C1=CC=CC=C1	REAL300018109261	0	47	0.0	-34.35	375.30	11.33	-23.02
CCC(C[NH2+]CC1=CC=C(F)C2=CC=CN=C12)(C(=O)[O-])C1=CC=CC=C1	REAL300018109262	0	47	0.0	-41.48	372.10	10.97	-30.51
CCC(C[NH2+]CC1=CC(F)=CC2=CC=CN=C21)(C(=O)[O-])C1=CC=CC=C1	REAL300018109263	0	47	0.0	-38.24	368.60	11.08	-27.16
CCC(C[NH2+]CC1=CC=C(Cl)C2=CC=CN=C12)(C(=O)[O-])C1=CC=CC=C1	REAL300018109264	0	47	0.0	-40.87	380.95	11.36	-29.51
CCC(C[NH2+]CC1=CC=C(S(C)=O)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109265	0	47	0.0	-57.23	374.33	8.96	-48.27
CCC(C[NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018109266	0	44	0.0	-44.88	363.33	11.58	-33.30
CCC(C[NH2+]CC1=CC=CN1CCC(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109267	0	55	0.0	-40.80	408.99	12.85	-27.95
CCC(C[NH2+]CC1=CC=C(C2=C(F)C=CC=C2F)O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109268	0	49	0.0	-47.17	397.14	12.53	-34.64
CCC(C[NH2+]CC1=CC=C(C2=CC=C(F)C=C2C)O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109269	0	52	0.0	-40.86	408.75	13.03	-27.83
CCC1=CC=C(C2=CC=C(C[NH2+]CC(CC)(C(=O)[O-])C3=CC=CC=C3)O2)C=C1	REAL300018109270	0	55	0.0	-44.18	429.85	13.72	-30.46
CCC(C[NH2+]CC1=CC=C(OC)C=C1OC(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109271	0	50	0.0	-46.09	394.07	9.33	-36.76
CCC1CC([NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)CCO1	REAL300018109272	0	49	0.0	-39.65	358.70	8.98	-30.67
CCC(C[NH2+]C1CCOC(C(C)C)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109273	0	52	0.0	-38.14	373.62	9.50	-28.64
CCN1C=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)C(C2=CC=CC=C2)=N1	REAL300018109274	0	55	0.0	-48.42	423.25	12.49	-35.93
CCC(C[NH2+]CC1=CC=C2CCCCC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109275	0	52	0.0	-39.17	384.25	12.88	-26.29
CCC(C[NH2+]C1CCC(C2CCCCC2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109276	0	61	0.0	-34.72	409.89	13.59	-21.13
CCC(C[NH2+]C(C)CC(C)CC(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109277	0	56	0.0	-38.82	397.83	11.93	-26.89
CCC(C[NH2+]CC(C)C1=CC=C(C)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109278	0	51	0.0	-41.24	384.14	12.37	-28.87
CCC(C[NH2+]CC1=CC=C(OC)C(C(C)(C)C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109279	0	58	0.0	-40.93	422.22	12.38	-28.55
CCC(C[NH2+]CC1=CC=C(COC)O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109280	0	46	0.0	-47.24	363.03	8.42	-38.82
CCC(C[NH2+]CC1=CC=CC(OC(C)(C)C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109281	0	55	0.0	-42.13	401.95	11.52	-30.61
CCC(C[NH2+]CC(C)C1CCCCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109282	0	54	0.0	-37.14	376.68	11.87	-25.27
CCC(C[NH2+]CC1=CC=C(S(N)(=O)=O)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109283	0	47	0.0	-55.94	380.90	5.36	-50.58
CCC(CC)(CC)C[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109284	0	53	0.0	-36.15	360.94	10.96	-25.19
CCC(C[NH2+]C1CCC2=CC=CC(Cl)=C2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109285	0	49	0.0	-39.20	372.93	12.36	-26.84
CCOC1=CC=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)C(C)=C1	REAL300018109286	0	52	0.0	-45.13	392.89	11.24	-33.89
CCC(C[NH2+]CC1=CC=C(C)C=C1OC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109287	0	49	0.0	-35.85	371.96	10.49	-25.36
CCC(C[NH2+]CC1CCC2=CC=CC=C2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109288	0	52	0.0	-41.92	380.36	12.86	-29.06
CCC(C[NH2+]CC1=CC(Cl)=CC(Cl)=C1N)(C(=O)[O-])C1=CC=CC=C1	REAL300018109289	0	44	0.0	-43.19	364.02	9.58	-33.61
CCC(C[NH2+]C1CCC(C2=CC=C(F)C=C2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109290	0	52	0.0	-40.20	387.21	12.83	-27.37
CCC(C[NH2+]CC1=C(C)N=C(C)O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109291	0	44	0.0	-45.39	340.46	6.62	-38.77
CCC(C[NH2+]CC1=CC(COC)=CS1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109292	0	46	0.0	-41.06	367.93	9.30	-31.76
CCCC1=CC=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018109293	0	48	0.0	-40.70	381.81	11.86	-28.84
CCC(C[NH2+]CC1=NC=CN1C(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109294	0	48	0.0	-37.10	362.41	10.21	-26.89
CCC(C[NH2+]CC1=CC=CC([N+](=O)[O-])=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109295	0	47	0.0	-51.14	364.34	11.51	-39.63
CCC(C[NH2+]CC1=CC=C(Br)C(C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109296	0	45	0.0	-46.19	366.22	11.58	-34.61
CCC(C[NH2+]CC1=CC=C(Cl)C(OC)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109297	0	46	0.0	-49.01	372.26	10.24	-38.77
CCC(C[NH2+]CC1=CSC(C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109298	0	42	0.0	-43.20	338.58	10.14	-33.06
CCC(C[NH2+]CC1=C(C)C=CC=C1OC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109299	0	49	0.0	-37.85	365.85	10.31	-27.54
CCC(C[NH2+]CC1=C2OC=CC2=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109300	0	45	0.0	-38.72	349.75	10.79	-27.93
CCC(C[NH2+]CC1=NN(C2=CC=CC=C2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109301	0	49	0.0	-43.80	385.61	11.52	-32.28
CCC(C[NH2+]CC1=CN=C(C(F)(F)F)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109302	0	41	0.0	-50.39	352.79	8.81	-41.58
CCC1=NN(C)C=C1C[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109303	0	48	0.0	-46.17	370.65	9.53	-36.64
CCC(C[NH2+]CC1=NN2CCCCC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109304	0	49	0.0	-41.63	371.32	9.73	-31.90
CCC1=CC=CC(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018109305	0	48	0.0	-39.22	364.44	11.83	-27.39
CCC(C[NH2+]CC1=CN=C(OC)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109306	0	42	0.0	-44.48	339.92	6.08	-38.40
CCC(C[NH2+]C1CC2=CC=C(Cl)C=C2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109307	0	46	0.0	-40.97	360.07	11.97	-29.00
CCC(C[NH2+]C1CCC2(CC2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109308	0	49	0.0	-35.16	352.71	11.14	-24.02
CCC(C[NH2+]CC1=CC2=C(C=N1)OCCO2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109309	0	47	0.0	-48.31	366.14	7.75	-40.56
CCC(C[NH2+]CC1=CN=C2C=CC(Cl)=CN12)(C(=O)[O-])C1=CC=CC=C1	REAL300018109310	0	45	0.0	-45.47	365.11	11.34	-34.13
CCC(C[NH2+]C1C[C@@H]2CC[C@@H](C2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109311	0	49	0.0	-35.43	337.22	10.57	-24.86
CCC(C[NH2+]CC1=CN=C2C(C)=CC=CN12)(C(=O)[O-])C1=CC=CC=C1	REAL300018109312	0	48	0.0	-52.10	375.01	11.43	-40.67
CCN1N=CN=C1C[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109313	0	44	0.0	-41.73	333.24	9.51	-32.22
CCC(C[NH2+]CC1=CN=C(Cl)N1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109314	0	42	0.0	-47.81	337.89	9.25	-38.56
CCC(C[NH2+]CC1=CN=C(Br)N1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109315	0	42	0.0	-47.79	342.18	9.27	-38.52
CCC(C[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109316	0	48	0.0	-43.00	380.87	10.29	-32.71
CCC(C[NH2+]CC1=CC(C(F)(F)F)=NN1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109317	0	42	0.0	-52.91	347.77	7.74	-45.17
CCC(C[NH2+]CC1=NC=C(C)N1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109318	0	45	0.0	-50.05	347.02	9.24	-40.81
CCC(C[NH2+]CC1=CC2=C(F)C=CC=C2N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109319	0	46	0.0	-48.33	360.80	10.49	-37.84
CCC(C[NH2+]CC1=CC2=CC=C(F)C=C2N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109320	0	46	0.0	-46.84	360.70	10.48	-36.36
CCOC1=CC=CC(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)=N1	REAL300018109321	0	48	0.0	-45.49	371.43	8.07	-37.42
CCC(C[NH2+]CC1=CC=CC(Cl)=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109322	0	45	0.0	-43.41	355.57	11.45	-31.96
CCC(C[NH2+]CC1=CC2=CC=NC=C2S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109323	0	44	0.0	-46.97	354.53	10.22	-36.75
CCC(C[NH2+]CC1=CN=C2C=CC=C(C)N12)(C(=O)[O-])C1=CC=CC=C1	REAL300018109324	0	48	0.0	-50.37	363.56	11.20	-39.17
CCC(C[NH2+]C(C)CCC1=NNC2=CC=CC=C21)(C(=O)[O-])C1=CC=CC=C1	REAL300018109325	0	54	0.0	-48.87	410.78	11.13	-37.74
CCC([NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1)C1CC1(C)C	REAL300018109326	0	51	0.0	-37.12	356.37	11.15	-25.97
C=CCCCCCC(C)[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109327	0	54	0.0	-39.61	401.08	12.39	-27.22
C=CCCCCC(C)[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109328	0	51	0.0	-39.76	379.58	11.61	-28.15
CCC(C[NH2+]CC1=CC(C)=CC(Cl)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109329	0	45	0.0	-43.97	364.86	11.56	-32.41
CCC(C[NH2+]CC1=CC=C(COC)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109330	0	49	0.0	-44.95	381.78	10.13	-34.82
CCC(C[NH2+]C(COC)CC(C)(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109331	0	54	0.0	-36.18	385.90	9.88	-26.30
CCC(C[NH2+]CC1=CC2=CC=CC(F)=C2N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109332	0	47	0.0	-53.54	368.97	10.83	-42.71
CCC(C[NH2+]CC1=CC2=CC=CN=C2C(C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109333	0	50	0.0	-48.95	387.96	11.59	-37.36
CCC(C[NH2+]C1CCCC(C(C)C)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109334	0	54	0.0	-36.12	375.81	11.52	-24.60
CCC(C[NH2+]CC1=C(C)N=NS1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109335	0	40	0.0	-51.43	325.88	7.55	-43.88
CCCOC1=CC=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)C=C1C	REAL300018109336	0	55	0.0	-40.96	414.49	12.16	-28.80
CCC(C[NH2+]CC1=NC=C(C)C(OC)=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109337	0	51	0.0	-45.07	389.18	9.20	-35.87
CCC(C[NH2+]CC1=CC2=CC=CC=C2C=C1OC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109338	0	52	0.0	-41.27	400.55	12.03	-29.24
CCC(C[NH2+]C1CCCCC12CCCC2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109339	0	55	0.0	-33.36	368.43	12.28	-21.08
CCC1CCCC([NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)C1	REAL300018109340	0	51	0.0	-37.18	355.74	11.17	-26.01
CCC(C[NH2+]CC1=CC=C(S(C)(=O)=O)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109341	0	45	0.0	-57.07	379.80	7.08	-49.99
CCC(C[NH2+]CC1=CC=CC(F)=C1N)(C(=O)[O-])C1=CC=CC=C1	REAL300018109342	0	44	0.0	-44.58	342.67	8.53	-36.05
CCC(C[NH2+]C1CC[N@H+](CC2=CC=CC=C2)C(C)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109343	0	61	1.0	-93.15	427.00	13.14	-80.01
CCC(C[NH2+]C1CC[N@@H+](CC2=CC=CC=C2)C(C)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109343	1	61	1.0	-94.97	422.34	13.11	-81.86
CCC(C[NH2+]C1CCN(CC2=CC=CC=C2)C(C)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109343	1	60	0.0	-42.50	435.91	11.59	-30.91
CCC(C[NH2+]CC1=CC=C(C(F)F)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109344	0	45	0.0	-45.49	354.30	11.24	-34.25
CCC(C[NH2+]CC1=CC2=CC(Cl)=CN=C2O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109345	0	44	0.0	-47.88	366.13	8.37	-39.51
CCC(C[NH2+]CC1=CC=CC2=C1CCC2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109346	0	49	0.0	-42.67	370.93	12.22	-30.45
CCC(C[NH2+]CC1=CN(C)N=C1[N+](=O)[O-])(C(=O)[O-])C1=CC=CC=C1	REAL300018109347	0	44	0.0	-46.20	350.59	9.85	-36.35
CCC(C[NH2+]CC1=NC(Cl)=CS1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109348	0	38	0.0	-43.14	328.48	7.96	-35.18
CCC(C[NH2+]CC1=CC(OC)=NS1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109349	0	42	0.0	-49.38	344.03	6.31	-43.07
CCC(C[NH2+]CC1=NC=CC2=CC=CC=C21)(C(=O)[O-])C1=CC=CC=C1	REAL300018109350	0	47	0.0	-37.51	359.29	10.68	-26.83
CCC(C[NH2+]CC1=C(Cl)C=CC=C1OC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109351	0	46	0.0	-36.57	368.94	10.17	-26.40
CCC(C[NH2+]CC1=CN=C(C)N1C1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109352	0	52	0.0	-44.82	405.75	12.66	-32.16
CCC(C[NH2+]CC1=C(C)N(C)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109353	0	45	0.0	-44.40	346.32	8.66	-35.74
CCCN1N=C(C)C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)=C1C	REAL300018109354	0	54	0.0	-47.49	411.92	10.79	-36.70
CCN(CC)C1=CC=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)C=C1F	REAL300018109355	0	56	0.0	-49.33	427.19	11.56	-37.77
CCOC1CC([NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)C12CCCC2	REAL300018109356	0	56	0.0	-40.69	404.83	11.69	-29.00
CCC(C[NH2+]CC1=CC(OC)=C(OC)C=C1SC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109357	0	54	0.0	-42.41	421.03	10.53	-31.88
CCC(C[NH2+]C1CCN(C2=CC=C(N(C)C)C=C2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109358	0	62	0.0	-43.60	445.28	11.09	-32.51
CCC(C[NH2+]C(C)CCC1=CC=CC=C1[N+](=O)[O-])(C(=O)[O-])C1=CC=CC=C1	REAL300018109359	0	53	0.0	-41.53	396.87	12.98	-28.55
CCC(C[NH2+]C1CC2CCC(C2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109360	0	49	0.0	-36.48	319.70	11.14	-25.34
CCC(C[NH2+]C1CCCC12CCCC2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109361	0	52	0.0	-35.00	359.18	11.85	-23.15
CCCC(C[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1)C1=CC=CC=C1	REAL300018109362	0	54	0.0	-38.81	399.66	13.01	-25.80
CCC(C[NH2+]C1CC(C)CC(C2=CC=CC=C2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109363	0	58	0.0	-40.74	423.70	13.83	-26.91
CCC(C[NH2+]CC1=CN=C(C2CC2)O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109364	0	45	0.0	-46.30	355.44	7.70	-38.60
CCC(C[NH2+]CC1=CC(F)=CC=C1OC(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109365	0	52	0.0	-40.62	401.04	11.37	-29.25
CCC(C[NH2+]C1CC(C(C)(C)C)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109366	0	51	0.0	-37.99	361.35	10.92	-27.07
CCC(C[NH2+]CC1=NC2=CC=C(F)C=C2S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109367	0	44	0.0	-43.74	359.64	9.92	-33.82
CCC(C[NH2+]CC1=CC(F)=CC=C1OC(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109368	0	46	0.0	-42.87	366.71	10.18	-32.69
CCC(C[NH2+]CC1=CC2=CC=CC=C2C(OC)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109369	0	52	0.0	-43.04	396.03	12.00	-31.04
CCOC1=CN=CC(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018109370	0	48	0.0	-48.01	373.00	8.80	-39.21
CCOC1=CC(F)=CC(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018109371	0	49	0.0	-43.86	380.18	10.76	-33.10
CCC(C[NH2+]CC(C)C1=CC=C(OC)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109372	0	52	0.0	-43.06	387.61	10.94	-32.12
CCC(C[NH2+]CC1=CC(C2CC2)=NN1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109373	0	49	0.0	-46.16	374.73	10.12	-36.04
CCC(C[NH2+]C1CC[N@@H+]2CCCC2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109374	0	52	1.0	-90.72	360.49	10.88	-79.84
CCC(C[NH2+]C1CC[N@H+]2CCCC2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109374	1	52	1.0	-91.16	367.85	10.69	-80.47
CCC(C[NH2+]C1CCC2(CCCCC2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109375	0	58	0.0	-38.63	394.17	12.25	-26.38
CCC(C[NH2+]C(C)C(C)C1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109376	0	51	0.0	-38.67	371.08	12.00	-26.67
CCC(C[NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109377	0	50	0.0	-45.73	379.87	11.46	-34.27
CCC(C[NH2+]C1CN(CC2=CC=CC=C2)CC1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109378	0	57	0.0	-40.79	419.40	11.05	-29.74
CCC(C[NH2+]CC1=CC=CC2=C(OC)C=CC=C12)(C(=O)[O-])C1=CC=CC=C1	REAL300018109379	0	52	0.0	-43.06	391.76	11.96	-31.10
CCC(C[NH2+]CC1=CC=NN1CC1CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109380	0	49	0.0	-47.28	377.11	10.47	-36.81
CCC(C[NH2+]C(C)CCC1=CC=CN=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109381	0	50	0.0	-42.94	378.51	10.73	-32.21
CCC(C[NH2+]CC1=CC=CC(C(C)C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109382	0	51	0.0	-42.97	386.94	12.31	-30.66
CCC(C[NH2+]CC1=CC=C(S(N)(=O)=O)O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109383	0	44	0.0	-59.23	364.07	3.54	-55.69
CCC(C[NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109384	0	53	0.0	-39.23	400.42	13.42	-25.81
CCC(C[NH2+]C1CCC2(CCOCC2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109385	0	56	0.0	-43.08	385.72	9.91	-33.17
CCC(C[NH2+]CC1=CN=CC(OC)=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109386	0	48	0.0	-43.91	360.92	8.64	-35.27
CCC(C[NH2+]CC1=CC=CC(Cl)=C1N)(C(=O)[O-])C1=CC=CC=C1	REAL300018109387	0	44	0.0	-40.79	347.29	9.08	-31.71
CCC1=CNC(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)=N1	REAL300018109388	0	45	0.0	-50.41	349.49	8.46	-41.95
CCC(C[NH2+]CCC1=CC=C(F)C=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018109389	0	45	0.0	-42.63	362.52	11.67	-30.96
CCC(C[NH2+]CC1=CC2=CN=CC=C2O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109390	0	44	0.0	-47.89	349.33	9.19	-38.70
CCC(C[NH2+]CC1=CC=C(C(F)(F)F)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109391	0	42	0.0	-49.37	357.58	10.70	-38.67
CCC(C[NH2+]CC1=CC2=C(C)C=CC=C2N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109392	0	49	0.0	-44.86	375.25	11.06	-33.80
CCOC1CCC([NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)CC1	REAL300018109393	0	52	0.0	-34.70	373.53	9.95	-24.75
CCC(C[NH2+]CC1=CSC(C(F)(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109394	0	42	0.0	-49.61	357.34	10.54	-39.07
CCCOC1=CC=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)C(C)=C1	REAL300018109395	0	55	0.0	-40.88	410.03	12.13	-28.75
CCC(C[NH2+]CC1=NC(C)=C(C)N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109396	0	45	0.0	-43.79	347.81	8.25	-35.54
CCC(C[NH2+]CC1=CC=C(OC)C(OC2CC2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109397	0	54	0.0	-49.71	416.51	11.26	-38.45
CCC(C[NH2+]C1CCC2(CCCC2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109398	0	55	0.0	-38.50	383.53	11.92	-26.58
CCC(C[NH2+]CC1=CC=C(C(F)F)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109399	0	44	0.0	-50.88	356.13	9.47	-41.41
CCC(C[NH2+]C1CCC2=CC=CC=C2CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109400	0	52	0.0	-36.75	372.88	12.39	-24.36
CCC(C[NH2+]CC1=NC=C(Br)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109401	0	38	0.0	-46.43	333.20	8.27	-38.16
CCC(C[NH2+]C1CCC(C)(CC)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109402	0	54	0.0	-39.82	373.81	11.15	-28.67
CCC(C[NH2+]C1CCCC2=CC=CC=C2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109403	0	52	0.0	-35.61	372.35	12.43	-23.18
CCC(C[NH2+]CC1=CN(C)N=C1C(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109404	0	45	0.0	-38.14	354.52	9.15	-28.99
CCC(C[NH2+]C(C)C1CCCCCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109405	0	54	0.0	-37.41	365.53	11.58	-25.83
CCC(C[NH2+]C(C)C1=CC=C(C2=CC=CC=C2)C=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109406	0	54	0.0	-42.82	407.84	12.82	-30.00
CCC(C[NH2+]C1CCC(CC)(CC)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109407	0	57	0.0	-36.66	381.96	11.66	-25.00
CCC(C[NH2+]CC1=CC=CC2=C1CCOC2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109408	0	50	0.0	-45.91	373.55	10.35	-35.56
CCC(C[NH2+]CC1CC1C1=CC=C(F)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109409	0	49	0.0	-42.33	376.42	12.61	-29.72
CCC(C[NH2+]C(C)CC1=COC2=CC=CC=C12)(C(=O)[O-])C1=CC=CC=C1	REAL300018109410	0	51	0.0	-36.83	384.67	12.10	-24.73
CCC(C[NH2+]CC1=CC=CC(S(N)(=O)=O)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109411	0	47	0.0	-57.61	380.89	5.35	-52.26
CCCN1N=CC=C1C[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109412	0	48	0.0	-46.82	365.92	9.67	-37.15
CCC(C[NH2+]CC1=CC2=CC=C(C)C=C2N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109413	0	49	0.0	-44.80	375.66	11.07	-33.73
CCC(C[NH2+]CC1=C2CCCN2N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109414	0	46	0.0	-48.84	353.19	9.00	-39.84
CCC(C[NH2+]CC1=NN2CCCC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109415	0	46	0.0	-39.08	348.10	8.91	-30.17
CCC(C[NH2+]CC1=NC=C(C(F)(F)F)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109416	0	41	0.0	-48.44	352.07	8.71	-39.73
CCC(C[NH2+]CC1=CC=CC(F)=C1OC(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109417	0	46	0.0	-45.48	365.76	10.11	-35.37
CCC(C[NH2+]CC1=C(C)C=CC([N+](=O)[O-])=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109418	0	50	0.0	-54.76	383.39	11.94	-42.82
CCC(C[NH2+]C1CCCCC(C2=CC=CC=C2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109419	0	58	0.0	-39.23	410.43	13.65	-25.58
CCC(C[NH2+]C1CCC(C(C)C)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109420	0	51	0.0	-37.08	363.22	11.16	-25.92
CCC(C[NH2+]CC1=CC2=CC=CN=C2O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109421	0	44	0.0	-44.11	344.20	7.87	-36.24
CCC(C[NH2+]CC1=CC=C(C2=CC(C)=CC(C)=C2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109422	0	58	0.0	-46.09	443.74	15.13	-30.96
CCC(C[NH2+]C1CCCC1C1=CC=C(Cl)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109423	0	52	0.0	-36.96	396.47	13.19	-23.77
CCC(C[NH2+]CC1=CC=C(N2C=NC=N2)C(C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109424	0	51	0.0	-51.13	401.10	13.93	-37.20
CCC(C[NH2+]C1CCCC(C)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109425	0	51	0.0	-38.30	354.95	10.77	-27.53
CCC1CCCC([NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)CC1	REAL300018109426	0	54	0.0	-39.57	375.63	11.42	-28.15
CCC(C[NH2+]C1CCCC(C)(C)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109427	0	54	0.0	-36.31	360.57	11.04	-25.27
CCC(C[NH2+]C1CCCC(C(C)(C)C)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109428	0	60	0.0	-37.08	404.07	12.23	-24.85
CCC(C[NH2+]C1CC[N@H+](C)C(C)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109429	0	51	1.0	-86.64	354.32	9.79	-76.85
CCC(C[NH2+]C1CC[N@@H+](C)C(C)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109429	1	51	1.0	-91.76	354.11	9.73	-82.03
CCC(C[NH2+]C1CCN(C)C(C)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109429	1	50	0.0	-36.62	346.53	7.55	-29.07
CCC(C[NH2+]CC1=CC2=CC(F)=CC=C2O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109430	0	45	0.0	-42.94	355.85	10.99	-31.95
CCC(C[NH2+]CC1=CC=C(OCC(F)F)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109431	0	49	0.0	-51.38	391.09	10.94	-40.44
CCC(C[NH2+]CC1=CC2=C(C=C1OC(F)F)OCO2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109432	0	49	0.0	-49.50	390.57	8.70	-40.80
CCC(C[NH2+]CC1=CC=C(OC)C=C1Br)(C(=O)[O-])C1=CC=CC=C1	REAL300018109433	0	46	0.0	-39.50	372.47	10.23	-29.27
CCC(C[NH2+]CC1=CC=CC(COC)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109434	0	49	0.0	-40.98	376.62	10.12	-30.86
CCC(C[NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109435	0	52	0.0	-45.86	417.55	12.79	-33.07
CCC(C[NH2+]CC1=CSC(CN(C)C)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109436	0	49	0.0	-42.62	384.96	7.16	-35.46
CCC(C[NH2+]CC1=CC=C(SC2=CC=CC=C2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109437	0	53	0.0	-47.35	427.31	14.49	-32.86
CCC(C[NH2+]CC1=CC(C)=C(C)C=C1OC(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109438	0	52	0.0	-40.10	398.64	11.32	-28.78
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109439	0	59	0.0	-40.73	426.66	11.34	-29.39
CCC(C[NH2+]CCC1=CC=C(C)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109440	0	48	0.0	-38.90	363.75	11.87	-27.03
CCCCC(C)C(C)[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109441	0	53	0.0	-35.75	375.30	11.46	-24.29
CCC(C[NH2+]CC1=CC(OC)=C(OC)C=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109442	0	53	0.0	-44.88	395.91	10.28	-34.60
CCC(C[NH2+]CC1=CC=CC=C1C1CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109443	0	49	0.0	-38.32	364.59	12.39	-25.93
CCC(C[NH2+]CC1=CC(Cl)=CC(Cl)=C1[N+](=O)[O-])(C(=O)[O-])C1=CC=CC=C1	REAL300018109444	0	44	0.0	-37.99	381.34	12.39	-25.60
CCC(C[NH2+]CC1=CC(Br)=C(C)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109445	0	42	0.0	-40.63	355.00	10.97	-29.66
CCC(C[NH2+]CCC1=CC=C(F)C=C1F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109446	0	45	0.0	-47.12	360.09	11.27	-35.85
CCC(C[NH2+]CCC1=CC(C)=CC(C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109447	0	51	0.0	-38.78	385.16	12.52	-26.26
CCC(C[NH2+]CC1=CNN=C1C1=CC=CC(Cl)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109448	0	49	0.0	-50.20	394.34	10.76	-39.44
CCC(C[NH2+]C1CCCCC1C1=CC=CC=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018109449	0	55	0.0	-37.09	410.26	13.63	-23.46
CCC(C[NH2+]C(C)CC1=CC=C(OC)C(OC)=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109450	0	59	0.0	-41.79	436.48	11.44	-30.35
CCC(C[NH2+]CC1=CN(C2=CC=C(OC)C=C2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109451	0	53	0.0	-48.68	409.87	10.91	-37.77
CCC(C[NH2+]C(C)CCC1=CSC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109452	0	48	0.0	-39.13	369.39	11.46	-27.67
CCC(C[NH2+]C(C)COC1=CC=C(CCOC)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109453	0	59	0.0	-44.42	442.87	11.17	-33.25
CCC(C[NH2+]CC1=CN(C2=CC=CC=C2Cl)N=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109454	0	52	0.0	-49.73	417.31	12.89	-36.84
CCC(C[NH2+]CC1=C(F)C=NC=C1Br)(C(=O)[O-])C1=CC=CC=C1	REAL300018109455	0	41	0.0	-36.47	340.26	9.14	-27.33
CCC(C[NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109456	0	55	0.0	-45.05	413.14	13.96	-31.09
CCC(C[NH2+]CC1=CNN=C1C1=CSC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109457	0	46	0.0	-43.02	369.26	9.32	-33.70
CCC(C[NH2+]CC1=CC(C2=CC=CC=N2)=NN1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109458	0	48	0.0	-48.69	377.74	8.63	-40.06
CCC(C[NH2+]C(C)CC1=CN(C)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109459	0	48	0.0	-40.52	359.98	9.50	-31.02
CCC(C[NH2+]CC1=CN=C2C(=C1)C=NN2C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109460	0	47	0.0	-55.12	371.03	9.53	-45.59
CCC(C[NH2+]C(C)CCC1=CC=C(F)C=C1F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109461	0	51	0.0	-41.18	395.55	12.62	-28.56
CCC(C[NH2+]CC1=C(Cl)C=CC=C1SC(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109462	0	52	0.0	-32.91	410.64	13.09	-19.82
CCC(C[NH2+]CC(C)(C)C[N@H+](C)CC1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109463	0	63	1.0	-93.87	442.83	14.19	-79.68
CCC(C[NH2+]CC(C)(C)C[N@@H+](C)CC1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109463	1	63	1.0	-94.22	446.89	14.36	-79.86
CCC(C[NH2+]CC(C)(C)CN(C)CC1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109463	1	62	0.0	-39.71	444.19	12.57	-27.14
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109464	0	54	0.0	-41.91	418.40	13.35	-28.56
CCC(C[NH2+]C(COC)CC1CCOCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109465	0	56	0.0	-40.03	405.00	8.57	-31.46
CCC(C[NH2+]CCCC1=CN(C)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109466	0	48	0.0	-49.03	372.55	9.73	-39.30
CCC(C[NH2+]C1CCCC1C1=CC=CC=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018109467	0	52	0.0	-39.03	398.55	13.09	-25.94
CCC(C[NH2+]CC1=CN=C(N2CCN(C)CC2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109468	0	57	0.0	-47.60	424.20	8.70	-38.90
CCC(C[NH2+]CC1=CN=C(N2CC[NH+](C)CC2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109468	1	58	1.0	-82.34	432.98	11.05	-71.29
CCC(C[NH2+]C1CC=C(C2=CC=C(Cl)C=C2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109469	0	53	0.0	-38.56	410.73	13.87	-24.69
CCC(C[NH2+]CC1=C(C2CC2)N(C2=CC=CC=C2)N=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109470	0	55	0.0	-43.32	417.51	11.96	-31.36
CCC(C[NH2+]CC1=NC2=C(CC(C)CC2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109471	0	51	0.0	-41.19	390.87	10.74	-30.45
CCC1=CN=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018109472	0	44	0.0	-40.91	354.90	9.12	-31.79
CCC(C[NH2+]CC1=CC=C(F)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109473	0	41	0.0	-50.86	327.98	8.55	-42.31
CCC(C[NH2+]CC1=CC=CC=C1N1CCCCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109474	0	57	0.0	-34.35	414.97	12.51	-21.84
CCC(C[NH2+]C1CCC2COCCC2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109475	0	53	0.0	-40.51	363.62	9.82	-30.69
CCC(C[NH2+]C1CC2(C1)COC(C)(C)C2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109476	0	53	0.0	-42.87	390.75	9.96	-32.91
CCC(C[NH2+]C1CC2(C1)COC(C)C2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109477	0	50	0.0	-42.60	365.21	9.24	-33.36
CCC(C[NH2+]C1CCOC2=CC=CC=C2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109478	0	50	0.0	-38.40	366.17	10.65	-27.75
CCC(C[NH2+]C1CCCC2=C(C=CS2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109479	0	49	0.0	-40.47	370.57	11.58	-28.89
CCC(C[NH2+]CC1=C2C(=CC=C1)N=CN2C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109480	0	48	0.0	-48.86	365.12	11.64	-37.22
CCC(C[NH2+]CC1=CC(OC)=CC=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109481	0	49	0.0	-42.36	371.03	10.31	-32.05
CCC(C[NH2+]CC1=NOC(C2CCC2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109482	0	48	0.0	-41.67	371.87	10.64	-31.03
CCC(C[NH2+]CC1=NOC(C2(C)CC2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109483	0	48	0.0	-37.72	369.13	10.54	-27.18
CCC1=CC=CC=C1C[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109484	0	48	0.0	-37.86	355.89	11.76	-26.10
CCC(C[NH2+]CC1=CC(C)=CC(F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109485	0	45	0.0	-44.79	354.54	11.13	-33.66
CCC(C[NH2+]CC1=CC=C(C)C(C)=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109486	0	51	0.0	-38.88	371.93	12.20	-26.68
CCC(C[NH2+]CC1=CC=CC=C1C(C)(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109487	0	54	0.0	-36.07	372.66	12.64	-23.43
CCC(C[NH2+]CC1=CN=C2CCCCCN12)(C(=O)[O-])C1=CC=CC=C1	REAL300018109488	0	52	0.0	-45.58	382.73	10.78	-34.80
CCC(C[NH2+]CC1=CC2=CC(OC)=CC=C2S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109489	0	49	0.0	-47.43	393.65	11.22	-36.21
CCC(C[NH2+]CC1=CON=C1C1CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109490	0	45	0.0	-46.05	349.71	10.00	-36.05
CCC(C[NH2+]CC1=CC(C2=CC=CC=C2)=NO1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109491	0	48	0.0	-50.06	381.69	11.56	-38.50
CCN1CCC2=CC(C[NH2+]CC(CC)(C(=O)[O-])C3=CC=CC=C3)=CC=C21	REAL300018109492	0	54	0.0	-44.89	406.01	11.02	-33.87
CCC(C[NH2+]C1CCC2(COC(C)(C)C2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109493	0	59	0.0	-40.57	414.11	10.71	-29.86
CCC(C[NH2+]CC1=CC=C(SC)C(Cl)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109494	0	46	0.0	-46.10	376.78	11.86	-34.24
CCC(C[NH2+]CC1=CC=C(C2CC2)C(C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109495	0	52	0.0	-40.21	389.44	13.09	-27.12
CCC(C[NH2+]C1CCCC2=C(C=CC=C2OC)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109496	0	56	0.0	-37.50	400.24	11.80	-25.70
CCOC1=CC(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)=CC=N1	REAL300018109497	0	48	0.0	-46.19	370.50	8.03	-38.16
CCC(C[NH2+]CC1=CC=C(C)C(C2CC2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109498	0	52	0.0	-39.07	388.59	13.01	-26.06
CCC(C[NH2+]CC1=CC=C(N2C=CC(C)=N2)C=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109499	0	55	0.0	-46.12	417.50	12.86	-33.26
CCC(C[NH2+]CC1=CC=C(N2C=C(Cl)C=N2)C=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109500	0	52	0.0	-48.02	417.01	12.70	-35.32
CCC(C[NH2+]CC1=CC=C(N2C=C(Cl)C(C)=N2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109501	0	52	0.0	-45.81	417.75	12.70	-33.11
CCC(C[NH2+]C1CCCC1CC(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109502	0	54	0.0	-34.29	377.40	12.19	-22.10
CCC(C[NH2+]C1CC(C2CCC2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109503	0	49	0.0	-35.77	357.52	11.41	-24.36
CCC(C[NH2+]CC1=CN=C(C2CCOCC2)O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109504	0	52	0.0	-46.07	394.69	6.93	-39.14
CCC(C[NH2+]CC1=NOC(C2CC2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109505	0	45	0.0	-47.97	355.28	10.12	-37.85
CCC(C[NH2+]CC1=CC=C2OC(C)C(C)C2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109506	0	53	0.0	-43.14	394.96	11.50	-31.64
CCC(C[NH2+]CC1=CC=C(C)C(OC(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109507	0	49	0.0	-39.08	380.88	10.72	-28.36
CCC(C[NH2+]CC1=CC(C(C)C)=CC=C1O)(C(=O)[O-])C1=CC=CC=C1	REAL300018109508	0	52	0.0	-42.24	394.60	9.70	-32.54
CCC(C[NH2+]CC1=C(C)C(C(F)(F)F)=NN1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109509	0	45	0.0	-48.15	359.27	8.34	-39.81
CCC(C[NH2+]C1CCC2(CCC2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109510	0	52	0.0	-38.32	369.44	11.40	-26.92
CCC(C[NH2+]CC1=CC=C(C)C(O)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109511	0	46	0.0	-40.51	352.65	8.28	-32.23
CCC(C[NH2+]CC1=NC(C2CC2)=CS1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109512	0	45	0.0	-41.41	362.35	9.61	-31.80
CCC(C[NH2+]CC1=CN(CC2CC2)N=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109513	0	48	0.0	-54.67	376.25	9.29	-45.38
CCC(C[NH2+]CC1=CC=C2CCOC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109514	0	47	0.0	-47.57	362.58	10.24	-37.33
CCC(C[NH2+]CC1=NC2=C(CCCC2)N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109515	0	49	0.0	-50.16	369.66	9.46	-40.70
CCC(C[NH2+]CC1=CC=C2COCCC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109516	0	50	0.0	-45.91	380.43	10.48	-35.43
CCC(C[NH2+]CC1=C(C)C=CC=C1F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109517	0	45	0.0	-38.11	349.04	10.93	-27.18
CCC(C[NH2+]CC1=CC=CC=C1C1CCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109518	0	52	0.0	-38.40	380.97	12.85	-25.55
CCC(C[NH2+]CC1=CN(C)N=C1C1CCOCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109519	0	56	0.0	-45.83	420.19	9.62	-36.21
CCC(C[NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109520	0	50	0.0	-47.81	386.70	10.32	-37.49
CCC(C[NH2+]C1CC(COCC2=CC=CC=C2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109521	0	56	0.0	-40.80	428.88	12.40	-28.40
CCC(C[NH2+]CC1=CC=CC(SC)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109522	0	46	0.0	-46.29	366.94	11.41	-34.88
CCC(C[NH2+]CC1=CC=NN1C(C)(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109523	0	51	0.0	-44.66	373.83	10.03	-34.63
CCC(C[NH2+]C1CCC2=CC(Cl)=CC=C2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109524	0	49	0.0	-43.35	380.75	12.45	-30.90
CCC(C[NH2+]C1CC2C(C1)C2(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109525	0	49	0.0	-38.33	354.84	10.95	-27.38
CCC(C[NH2+]CC1=C(C(C)C)C=NN1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109526	0	51	0.0	-42.48	383.70	9.88	-32.60
CCC([NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1)C(C)CC1=CC=CC=C1	REAL300018109527	0	57	0.0	-38.98	406.76	13.30	-25.68
CCN1C=CC(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)=N1	REAL300018109528	0	45	0.0	-37.96	345.95	8.97	-28.99
CCC(C[NH2+]CC1=CC=C(CC2CC2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109529	0	49	0.0	-40.27	387.61	12.72	-27.55
CCC(C[NH2+]CC1=CC=C(OC2CC2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109530	0	50	0.0	-46.84	387.26	11.36	-35.48
CCC(C[NH2+]CC1=CC=C(OC(F)(F)F)C=C1F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109531	0	46	0.0	-39.53	373.96	10.28	-29.25
CCC(C[NH2+]CC1=CC=C(N2C=CN=C2C)C=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109532	0	55	0.0	-51.14	421.30	13.48	-37.66
CCC(C[NH2+]CC1=CC=C(N2C=NC(C)=C2C)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109533	0	55	0.0	-48.74	418.54	14.03	-34.71
CCC(C[NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109534	0	56	0.0	-43.37	421.68	14.42	-28.95
CCC(C[NH2+]CC1=CC=C(CC[NH+](C)C)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109535	0	57	1.0	-76.95	422.96	13.12	-63.83
CCC(C[NH2+]CC1=C(C)C2=CC(F)=CC=C2O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109536	0	48	0.0	-46.09	377.10	11.69	-34.40
CCC(C[NH2+]C(C)CC1=CC=C(Cl)C=C1F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109537	0	48	0.0	-46.44	380.84	12.51	-33.93
CCC(C[NH2+]CC1=CC(C2=CC=CC=C2)=NN1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109538	0	52	0.0	-48.13	401.62	11.51	-36.62
CCCN1C=CC(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)=N1	REAL300018109539	0	48	0.0	-41.50	372.62	9.73	-31.77
CCC(C[NH2+]CC1=NN(C(C)C)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109540	0	48	0.0	-37.56	364.64	9.49	-28.07
CCC(C[NH2+]CC1=CN=CC(C(C)(C)C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109541	0	53	0.0	-41.25	392.95	10.89	-30.36
CCC(C[NH2+]CC1=NN(CC(F)(F)F)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109542	0	45	0.0	-40.67	363.83	9.47	-31.20
CCC(C[NH2+]CC1=NC2=C(CCCC2)N1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109543	0	52	0.0	-42.75	389.43	11.07	-31.68
CCC(C[NH2+]CC1=CN(C)N=C1C(F)(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109544	0	45	0.0	-40.94	359.18	9.25	-31.69
CCC(C[NH2+]CC1=CC2=CC=CC=C2C=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109545	0	47	0.0	-37.69	362.71	10.82	-26.87
CCC(C[NH2+]CC1=CC=C(C)C(OC)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109546	0	48	0.0	-42.37	374.02	7.79	-34.58
CCC(C[NH2+]CC1=CC=CC(C(F)F)=C1F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109547	0	45	0.0	-40.00	358.23	11.34	-28.66
CCC(C[NH2+]CC1=CC=CC2=C1COCC2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109548	0	50	0.0	-41.32	368.29	10.39	-30.93
CCOC1=CC=C(Cl)C=C1C[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109549	0	49	0.0	-40.22	393.44	11.18	-29.04
CCC(C[NH2+]CC1=CNN=C1C1=CC=CC(F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109550	0	49	0.0	-51.83	384.03	10.32	-41.51
CCC(C[NH2+]CC1=CC2=C(CCCC2)O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109551	0	49	0.0	-42.70	371.00	11.23	-31.47
CCC(C)N1N=CC=C1C[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109552	0	51	0.0	-46.64	388.03	10.17	-36.47
CCC(C[NH2+]CC1=CN(C2CCCCC2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109553	0	55	0.0	-40.81	406.20	11.44	-29.37
CCC(C[NH2+]C1CC2CCCCC2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109554	0	52	0.0	-41.27	371.15	11.63	-29.64
CCC(C[NH2+]CC1=CC=CC(C(C)(C)C)=C1OC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109555	0	58	0.0	-40.54	414.91	12.11	-28.43
CCC(C[NH2+]CC1=NC(Br)=CN1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109556	0	42	0.0	-50.23	342.92	9.26	-40.97
CCC(C[NH2+]CC1=CN=C(OC)C=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109557	0	48	0.0	-42.73	363.81	7.71	-35.02
CCC(C[NH2+]CC1=NC2=CC=CC=C2S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109558	0	44	0.0	-40.49	354.07	9.93	-30.56
CCC(C[NH2+]C1CC(C2=CC=CC(OC)=C2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109559	0	53	0.0	-43.31	393.07	11.50	-31.81
CCC(C[NH2+]C1CC(C2=NC(C)=NO2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109560	0	47	0.0	-43.69	364.10	7.81	-35.88
CCC(C[NH2+]C1CC(C2CCOCC2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109561	0	53	0.0	-41.91	388.04	10.14	-31.77
CCCN1C=NC=C1C[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109562	0	48	0.0	-44.83	364.99	11.28	-33.55
CCC(C[NH2+]CC=CC1=CC=C2OCOC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109563	0	49	0.0	-48.78	383.83	10.35	-38.43
CCC(C[NH2+]CC1=CC=C(CC2CCC2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109564	0	55	0.0	-39.18	411.95	13.94	-25.24
CCC(C[NH2+]C(C)CC1=CC=C(OC)C=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109565	0	55	0.0	-36.37	401.36	11.48	-24.89
CCC1=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)C=NN1CC	REAL300018109566	0	51	0.0	-43.05	381.26	10.37	-32.68
CCC(C[NH2+]CC1=C(C)OC=C1C(F)(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109567	0	45	0.0	-34.50	360.90	10.18	-24.32
CCC(C[NH2+]CC1=CC=CC(C(C)(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109568	0	48	0.0	-48.76	379.93	11.92	-36.84
CCC(C[NH2+]CC1=CC=C(C2=CSC=C2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109569	0	48	0.0	-47.94	389.65	11.17	-36.77
CCC(C[NH2+]CC1=CNN=C1C1=CN(C)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109570	0	49	0.0	-45.61	387.08	8.09	-37.52
CCC(C[NH2+]C(C)CCC1=CC=C(OC)C=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109571	0	58	0.0	-41.53	424.23	12.29	-29.24
CCC(C[NH2+]C1CC2CCCCCC2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109572	0	55	0.0	-41.28	378.52	11.94	-29.34
CCC(C[NH2+]C1CCC(C)C2=CC=CC=C2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109573	0	55	0.0	-35.33	389.18	12.84	-22.49
CCC(C[NH2+]CC1=CC=C(C2=CSC=C2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109574	0	49	0.0	-45.56	392.29	12.82	-32.74
CCOC1=CC(CCC(C)[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)=CC=C1O	REAL300018109575	0	59	0.0	-43.21	441.12	10.54	-32.67
CCC(C[NH2+]CC1=CC=CC2=CC(Cl)=CC=C21)(C(=O)[O-])C1=CC=CC=C1	REAL300018109576	0	48	0.0	-45.53	384.39	13.03	-32.50
CCC(C[NH2+]CC1=C(C)C(OC)=C(C)C(C)=C1OC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109577	0	59	0.0	-40.80	433.81	11.03	-29.77
CCC(C[NH2+]CC1=CC=CC=C1OC1CCCCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109578	0	59	0.0	-37.56	436.23	13.23	-24.33
C=CCC1=CC=CC=C1C[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109579	0	49	0.0	-38.88	368.30	12.25	-26.63
CCC(C[NH2+]CC1=CC=CC=C1COC1CCCCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109580	0	62	0.0	-40.81	452.55	13.99	-26.82
CCC(C[NH2+]CC1=CC=CC=C1COC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109581	0	49	0.0	-43.98	373.15	10.24	-33.74
CCC(C[NH2+]CC1=CC=CC(SC(F)(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109582	0	46	0.0	-48.17	383.12	11.85	-36.32
CCC(C[NH2+]CC1=CC=C2CCOCC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109583	0	50	0.0	-41.83	375.26	10.48	-31.35
CCC(C[NH2+]CC1=C(C)C2=CC=C(F)C=C2S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109584	0	48	0.0	-43.50	387.42	12.49	-31.01
CCC(C[NH2+]CC1=CC(C2=CC=NC=C2)=NN1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109585	0	48	0.0	-54.34	381.34	8.57	-45.77
CCC(C[NH2+]CC1=C(F)C=CC(OC)=C1OC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109586	0	50	0.0	-41.27	391.02	9.68	-31.59
CCC(C[NH2+]CC=CC1=CC=NC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109587	0	45	0.0	-48.32	352.79	9.93	-38.39
CCN1C=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)C(C2CC2)=N1	REAL300018109588	0	52	0.0	-42.98	398.82	11.32	-31.66
CCC1=CC=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)N=C1	REAL300018109589	0	47	0.0	-40.19	364.61	9.98	-30.21
CCC(C[NH2+]CC1=CC=C(OC)C(OCCO)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109590	0	54	0.0	-51.39	418.70	7.43	-43.96
CCC(C[NH2+]CC1=CN(C)N=C1C1=CC=NN1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109591	0	52	0.0	-54.33	406.98	9.34	-44.99
CCC(C[NH2+]CC1=CON=C1C(C)(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109592	0	50	0.0	-44.36	370.01	10.23	-34.13
CCC(C[NH2+]CC1=CC2=CN=CC=C2C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109593	0	47	0.0	-49.72	367.72	10.88	-38.84
CCC(C[NH2+]CC1=C2OC(C)=CC2=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109594	0	48	0.0	-38.18	371.64	11.62	-26.56
CCC(C[NH2+]CC1=CC=CC(F)=C1C(F)(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109595	0	45	0.0	-42.54	360.55	11.49	-31.05
CCC(C[NH2+]CC1=C(F)C=CC=C1OCC(F)(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109596	0	49	0.0	-38.08	396.46	11.17	-26.91
CCC(C[NH2+]CC1=CON=C1C1CCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109597	0	48	0.0	-48.71	371.41	10.47	-38.24
CCC(C[NH2+]CC1=CC=C(C(F)(F)F)C=C1F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109598	0	45	0.0	-40.78	366.70	11.50	-29.28
CCC(C[NH2+]CC1=CC=C(OC(C)C)C(F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109599	0	52	0.0	-51.78	402.24	11.32	-40.46
CCC(C[NH2+]CC1=CC(C)=NN1C1CCCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109600	0	55	0.0	-47.20	414.80	11.48	-35.72
CCC(C[NH2+]CC1=CC=NN1CC(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109601	0	45	0.0	-53.30	357.61	9.20	-44.10
CCC(C[NH2+]CC1=CC2=C[NH+]=CC=C2N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109602	0	46	1.0	-79.55	352.46	9.13	-70.42
CCC(C[NH2+]CC1=CN(C2=CC=CC(F)=C2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109603	0	49	0.0	-44.88	386.79	11.67	-33.21
CCC(C[NH2+]CC1=NN(C2CCC2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109604	0	49	0.0	-46.09	374.94	10.08	-36.01
CCC(C[NH2+]CC1=NN(CC(F)F)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109605	0	45	0.0	-44.39	362.97	9.30	-35.09
CCC(C[NH2+]CC1=NN(C2CC2(F)F)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109606	0	46	0.0	-42.56	367.47	9.84	-32.72
CCC(C[NH2+]CC1=NC(C)=CN1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109607	0	45	0.0	-47.16	343.13	9.36	-37.80
CCC(C[NH2+]C1CC2CCCC(C2)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109608	0	52	0.0	-35.46	355.25	11.19	-24.27
CCC(C[NH2+]CC1=NN(C2CCCC2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109609	0	52	0.0	-45.71	392.50	10.75	-34.96
CCC(C[NH2+]CC1=C2OC=CC2=C(F)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109610	0	45	0.0	-45.51	360.48	10.79	-34.72
CCC(C[NH2+]CC1=C2OC=CC2=CC(Cl)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109611	0	45	0.0	-43.35	370.78	11.23	-32.12
CCC(C[NH2+]C1CCN(CC2=CC=CC(OC)=C2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109612	0	61	0.0	-41.25	441.91	10.10	-31.15
CCC(C[NH2+]CC=CC1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109613	0	46	0.0	-43.96	357.76	11.69	-32.27
CCC(C[NH2+]CC1=NC2=CC(OC)=CC=C2S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109614	0	48	0.0	-46.47	382.74	9.12	-37.35
CCC(C[NH2+]CC1=C(C)C=C(Br)C=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109615	0	48	0.0	-44.15	381.18	12.07	-32.08
CCC(C[NH2+]CC1=NN(C)C(C2=CC=CO2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109616	0	49	0.0	-46.45	384.03	9.79	-36.66
CCC(C[NH2+]CC1=C(Cl)C=CC2=C1OCO2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109617	0	45	0.0	-39.60	366.79	9.46	-30.14
CCC(C[NH2+]CC1=CC=C(C2CCCCC2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109618	0	58	0.0	-39.18	422.69	14.23	-24.95
CCC(C[NH2+]CC1=CN(C2CCC2)N=C1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109619	0	52	0.0	-42.57	390.16	10.84	-31.73
CCC(C[NH2+]CC=CC1=CC=CC=C1OC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109620	0	50	0.0	-39.25	380.25	11.07	-28.18
CCC(C[NH2+]CC1=CC=C(C2=CC=CC=N2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109621	0	50	0.0	-46.85	390.74	10.73	-36.12
CCC(C[NH2+]CC1=CC(C2=CC=CO2)=NN1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109622	0	49	0.0	-50.53	384.86	9.63	-40.90
CCC(C[NH2+]C1CCCN(C(C)(C)C)C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109623	0	56	0.0	-37.75	389.94	8.90	-28.85
CCC(C[NH2+]CC1=CC=C(CC2=CC=CC=C2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109624	0	55	0.0	-40.63	423.62	14.88	-25.75
CCC(C[NH2+]CC1=CC(C2=CC=CC=C2)=CC=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109625	0	51	0.0	-38.38	391.15	12.00	-26.38
CCC(C[NH2+]CC1=CN(C(C)(C)C)N=C1C(C)(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109626	0	63	0.0	-40.62	448.51	12.47	-28.15
CCC(C[NH2+]C1CCC(C2=CC=C(C)C=C2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109627	0	58	0.0	-46.02	417.82	14.16	-31.86
CCC(C[NH2+]CC1=C(OC)C=C(C)C=C1OC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109628	0	53	0.0	-34.44	398.65	9.80	-24.64
CCC(C[NH2+]CC1=CC=C(CF)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109629	0	45	0.0	-45.23	354.70	11.21	-34.02
CCC(C[NH2+]CC1=CC=C2SC=CC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109630	0	45	0.0	-43.12	358.48	11.77	-31.35
CCC(C[NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109631	0	51	0.0	-48.39	396.13	12.06	-36.33
CCC(C[NH2+]C(C)CC1=CN(C)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109632	0	48	0.0	-40.52	359.98	9.50	-31.02
CCC(C[NH2+]C1CC2CC=CCC2C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109633	0	50	0.0	-39.36	360.71	11.48	-27.88
CCC(C[NH2+]CC1=CC=CC(C)=C1C(F)(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018109634	0	48	0.0	-35.16	366.39	12.02	-23.14
C=CCN1C=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)C=N1	REAL300018109635	0	46	0.0	-41.60	358.70	9.61	-31.99
CCC(C[NH2+]CC1=CC2=NNC=C2C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109636	0	45	0.0	-51.46	352.97	9.11	-42.35
CCC(C)C1=CC=C(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018109637	0	54	0.0	-39.13	399.50	13.01	-26.12
CCC(C[NH2+]C1CCC2(C1)CCOCC2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109638	0	53	0.0	-42.71	376.96	9.64	-33.07
CCC(C[NH2+]CC1=NC=C(CC2=CC=CC=C2)N1C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109639	0	55	0.0	-39.66	421.02	12.92	-26.74
CCC(C[NH2+]CC1=CC=CC2=C1CCCC2)(C(=O)[O-])C1=CC=CC=C1	REAL300018109640	0	52	0.0	-42.48	382.06	12.76	-29.72
CCC(C[NH2+]CC(C)=CC1=CC(F)=CC(F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109641	0	49	0.0	-43.91	381.05	12.32	-31.59
CCC(C[NH2+]CC1=CC=C(N2C=CN=N2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109642	0	48	0.0	-53.80	379.09	10.31	-43.49
CCC(C[NH2+]CC1=C(C)C2=CC=CC=C2C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109643	0	51	0.0	-44.54	383.68	13.14	-31.40
CCC(C[NH2+]CC1=CN(C(C)(C)C)N=C1C(C)C)(C(=O)[O-])C1=CC=CC=C1	REAL300018109644	0	60	0.0	-44.64	451.90	12.04	-32.60
CCC(C[NH2+]CC1=CC=C2NC=CC2=C1OC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109645	0	50	0.0	-44.72	382.49	9.80	-34.92
CCC(C[NH2+]CC1=CC=C(N2CCC(O)C2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109646	0	55	0.0	-42.55	408.43	7.42	-35.13
CCCN1N=CC(C[NH2+]CC(CC)(C(=O)[O-])C2=CC=CC=C2)=C1C	REAL300018109647	0	51	0.0	-43.91	391.40	10.25	-33.66
CCC(C[NH2+]CC1=CN=C(N2C=CC=N2)C(C)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109648	0	51	0.0	-48.67	393.69	11.73	-36.94
CCC(C[NH2+]C1CCC1CC1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109649	0	52	0.0	-37.89	384.49	13.29	-24.60
CCCN1N=C(C)C=C1C[NH2+]CC(CC)(C(=O)[O-])C1=CC=CC=C1	REAL300018109650	0	51	0.0	-47.09	387.85	10.25	-36.84
CCC(C[NH2+]CC1=CN(C)N=C1C1CCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109651	0	52	0.0	-46.41	397.90	10.82	-35.59
CCC(C[NH2+]CC1=CN=C(C(C)(C)C)O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018109652	0	50	0.0	-41.85	380.75	7.89	-33.96
CCC1CCCC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C1	REAL300018109653	0	52	0.0	-48.76	398.45	13.75	-35.01
CCC1CCCC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C1	REAL300018109653	1	52	0.0	-50.17	399.92	13.80	-36.37
CC1CCCCC1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109654	0	49	0.0	-48.34	369.30	12.72	-35.62
CC1CCCCC1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109654	1	49	0.0	-49.37	377.47	12.97	-36.40
O=C([O-])[C@@H]1C[N@H+](CC2CC3CCC2C3)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109655	0	47	0.0	-49.79	362.78	12.72	-37.07
O=C([O-])[C@@H]1C[N@@H+](CC2CC3CCC2C3)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109655	1	47	0.0	-46.92	365.02	12.84	-34.08
CN1N=NC(CN2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109656	0	37	-1.0	-54.41	327.11	5.18	-49.23
COCC1=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=NO1	REAL300018109657	0	43	0.0	-52.34	372.10	9.44	-42.90
COCC1=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=NO1	REAL300018109657	1	43	0.0	-57.68	371.39	9.43	-48.25
COCC1=CC(CN2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=NO1	REAL300018109657	1	42	-1.0	-50.75	359.87	6.51	-44.24
CC1=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N(C)N=C1	REAL300018109658	0	43	0.0	-55.05	356.79	10.13	-44.92
CC1=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N(C)N=C1	REAL300018109658	1	43	0.0	-55.50	355.76	10.13	-45.37
CC(C)N1C=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N=N1	REAL300018109659	0	45	0.0	-57.44	377.19	10.06	-47.38
CC(C)N1C=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N=N1	REAL300018109659	1	45	0.0	-61.49	378.44	10.12	-51.37
CC(C)N1C=C(CN2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N=N1	REAL300018109659	1	44	-1.0	-53.86	366.33	7.14	-46.72
O=C([O-])[C@@H]1C[N@H+](CC2=CN=CC=N2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109660	0	38	0.0	-55.84	329.75	8.64	-47.20
O=C([O-])[C@@H]1C[N@@H+](CC2=CN=CC=N2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109660	1	38	0.0	-52.68	330.40	8.47	-44.21
CC1=NOC=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109661	0	39	0.0	-59.18	336.37	10.21	-48.97
CC1=NOC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109661	1	39	0.0	-56.40	337.58	10.27	-46.13
CC1=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=CS1	REAL300018109662	0	40	0.0	-48.73	349.36	11.93	-36.80
CC1=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=CS1	REAL300018109662	1	40	0.0	-51.02	348.62	11.94	-39.08
CC1=CN=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)S1	REAL300018109663	0	39	0.0	-46.85	347.10	10.18	-36.67
CC1=CN=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)S1	REAL300018109663	1	39	0.0	-48.39	346.80	10.11	-38.28
CCN1N=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109664	0	42	0.0	-55.56	357.89	9.20	-46.36
CCN1N=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109664	1	42	0.0	-56.78	359.93	9.26	-47.52
CCN1N=CC(CN2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109664	1	41	-1.0	-48.79	347.99	6.29	-42.50
CC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N=N1	REAL300018109665	0	41	0.0	-57.18	350.23	9.86	-47.32
CC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N=N1	REAL300018109665	1	41	0.0	-61.59	351.75	9.98	-51.61
CC1=CC=CC=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109666	0	43	0.0	-51.25	354.94	12.80	-38.45
CC1=CC=CC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109666	1	43	0.0	-50.40	356.49	12.78	-37.62
CCC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=C1	REAL300018109667	0	46	0.0	-48.51	382.26	13.59	-34.92
CCC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=C1	REAL300018109667	1	46	0.0	-51.22	382.13	13.57	-37.65
CC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=C1C	REAL300018109668	0	46	0.0	-51.37	376.04	13.33	-38.04
CC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=C1C	REAL300018109668	1	46	0.0	-50.93	378.29	13.35	-37.58
CN1C=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=N1	REAL300018109669	0	40	0.0	-55.34	341.11	9.92	-45.42
CN1C=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=N1	REAL300018109669	1	40	0.0	-57.60	343.35	9.98	-47.62
O=C([O-])[C@@H]1CN(CC2=CSN=N2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109670	0	34	-1.0	-50.67	314.97	6.08	-44.59
O=C([O-])[C@@H]1C[N@H+](CC2=CSN=N2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109670	1	35	0.0	-61.82	319.45	8.63	-53.19
O=C([O-])[C@@H]1C[N@@H+](CC2=CSN=N2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109670	1	35	0.0	-55.91	319.74	8.59	-47.32
O=C([O-])[C@@H]1C[N@H+](CC2CC=CCC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109671	0	44	0.0	-51.51	353.21	12.46	-39.05
O=C([O-])[C@@H]1C[N@@H+](CC2CC=CCC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109671	1	44	0.0	-45.96	353.28	12.42	-33.54
CCC(CC)C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109672	0	45	0.0	-44.44	348.09	11.47	-32.97
CCC(CC)C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109672	1	45	0.0	-49.55	355.35	11.92	-37.63
O=C([O-])[C@@H]1C[N@H+](CC2CCCCC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109673	0	46	0.0	-50.38	360.87	12.53	-37.85
O=C([O-])[C@@H]1C[N@@H+](CC2CCCCC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109673	1	46	0.0	-45.99	361.11	12.56	-33.43
O=C([O-])[C@@H]1C[N@H+](CC2=CC(F)=CC(F)=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109674	0	40	0.0	-57.48	352.31	12.29	-45.19
O=C([O-])[C@@H]1C[N@@H+](CC2=CC(F)=CC(F)=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109674	1	40	0.0	-58.08	349.46	12.23	-45.85
CC1=NN(C)C=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109675	0	43	0.0	-56.51	363.06	10.57	-45.94
CC1=NN(C)C=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109675	1	43	0.0	-53.24	364.39	10.57	-42.67
CCN1N=CC=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109676	0	43	0.0	-57.74	356.88	10.69	-47.05
CCN1N=CC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109676	1	43	0.0	-55.58	359.60	10.67	-44.91
CN1C=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109677	0	41	0.0	-46.68	348.14	11.87	-34.81
CN1C=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109677	1	41	0.0	-51.51	347.92	11.86	-39.65
CC1=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C(C)O1	REAL300018109678	0	43	0.0	-52.42	363.56	11.79	-40.63
CC1=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C(C)O1	REAL300018109678	1	43	0.0	-52.13	364.38	11.86	-40.27
CC1CCC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)CC1	REAL300018109679	0	49	0.0	-46.38	374.84	12.95	-33.43
CC1CCC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)CC1	REAL300018109679	1	49	0.0	-50.26	381.66	13.15	-37.11
CC(C)(C)CC[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109680	0	45	0.0	-48.57	356.56	11.65	-36.92
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CC1CC1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109687	1	40	0.0	-49.58	331.08	11.37	-38.21
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COC1=CC=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109690	1	43	0.0	-55.88	367.36	9.10	-46.78
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CC1=CC=C(F)C=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109692	1	43	0.0	-55.27	362.95	12.85	-42.42
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CCC1CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)CCO1	REAL300018109694	0	50	0.0	-50.77	392.48	11.69	-39.08
CCC1CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)CCO1	REAL300018109694	1	50	0.0	-51.27	387.15	11.49	-39.78
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O=C([O-])[C@@H]1C[N@H+](CC2=CC3=CC=CC=C3N2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109697	0	44	0.0	-54.68	372.73	12.20	-42.48
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CC(C)CC(C)C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109698	0	48	0.0	-45.10	375.05	12.52	-32.58
CC(C)CC(C)C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109698	1	48	0.0	-48.88	375.86	12.54	-36.34
O=C([O-])[C@@H]1C[N@H+](CCC2CCCCCC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109699	0	52	0.0	-50.95	393.48	13.55	-37.40
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CC1=CNN=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109700	0	40	0.0	-48.65	335.56	8.99	-39.66
CC1=CNN=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109700	1	40	0.0	-53.46	342.31	9.27	-44.19
CC1=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)NN=C1	REAL300018109700	1	40	0.0	-54.23	340.73	9.17	-45.06
CC1=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)NN=C1	REAL300018109700	1	40	0.0	-56.13	340.88	9.26	-46.87
CN1C(Cl)=CN=C1CN1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109701	0	39	-1.0	-46.09	342.55	7.67	-38.42
CN1C(Cl)=CN=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109701	1	40	0.0	-57.34	355.60	10.82	-46.52
CN1C(Cl)=CN=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109701	1	40	0.0	-50.56	351.75	10.56	-40.00
CSC1(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)CC1	REAL300018109702	0	41	0.0	-46.91	344.99	11.71	-35.20
CSC1(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)CC1	REAL300018109702	1	41	0.0	-42.28	346.94	11.79	-30.49
CSC1(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)CCC1	REAL300018109703	0	44	0.0	-46.70	354.64	11.96	-34.74
CSC1(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)CCC1	REAL300018109703	1	44	0.0	-44.38	355.48	11.93	-32.45
O=C([O-])[C@@H]1C[N@H+](CC2=CC=CO2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109704	0	37	0.0	-53.07	322.00	10.39	-42.68
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=CO2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109704	1	37	0.0	-49.67	321.43	10.35	-39.32
CN1C=CN=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109705	0	40	0.0	-51.16	341.40	10.50	-40.66
CN1C=CN=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109705	1	40	0.0	-58.13	341.03	10.49	-47.64
CN1C=CN=C1CN1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109705	1	39	-1.0	-50.99	324.90	7.55	-43.44
O=C([O-])[C@@H]1C[N@H+](CC2=NNC=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109706	0	37	0.0	-54.11	321.11	8.64	-45.47
O=C([O-])[C@@H]1C[N@@H+](CC2=NNC=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109706	1	37	0.0	-50.06	319.90	8.55	-41.51
CC1=NNC=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109707	0	40	0.0	-55.93	340.29	9.26	-46.67
CC1=NNC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109707	1	40	0.0	-53.94	341.06	9.32	-44.62
CC1=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=NN1	REAL300018109707	1	40	0.0	-51.75	341.63	9.30	-42.45
CC1=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=NN1	REAL300018109707	1	40	0.0	-56.19	341.15	9.21	-46.98
CCN1C=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=N1	REAL300018109708	0	43	0.0	-53.01	365.22	10.88	-42.13
CCN1C=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=N1	REAL300018109708	1	43	0.0	-57.18	364.65	10.85	-46.33
CN1C=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N=N1	REAL300018109709	0	39	0.0	-57.59	338.31	8.73	-48.86
CN1C=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N=N1	REAL300018109709	1	39	0.0	-63.50	338.00	8.73	-54.77
CN1C=C(CN2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N=N1	REAL300018109709	1	38	-1.0	-54.79	333.35	6.22	-48.57
CC1=CC=C(O)C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109710	0	43	0.0	-44.89	367.19	8.27	-36.62
CC1=CC=C(O)C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109710	1	43	0.0	-50.58	367.44	8.28	-42.30
CC1=CN=CC=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109711	0	42	0.0	-56.91	350.53	11.06	-45.85
CC1=CN=CC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109711	1	42	0.0	-54.62	351.38	11.07	-43.55
CC(C)N1C=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=N1	REAL300018109712	0	46	0.0	-55.83	381.51	11.30	-44.53
CC(C)N1C=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=N1	REAL300018109712	1	46	0.0	-56.63	383.50	11.37	-45.26
CC1=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)OC=C1	REAL300018109713	0	40	0.0	-48.90	335.73	10.73	-38.17
CC1=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)OC=C1	REAL300018109713	1	40	0.0	-52.30	341.92	10.99	-41.31
CC(C)N1N=CC=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109714	0	46	0.0	-58.10	382.27	11.30	-46.80
CC(C)N1N=CC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109714	1	46	0.0	-56.17	383.97	11.32	-44.85
COC1=NC=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109715	0	42	0.0	-59.14	360.72	6.79	-52.35
COC1=NC=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109715	1	42	0.0	-62.80	362.54	7.05	-55.75
CN1N=NC=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109716	0	39	0.0	-62.88	335.76	8.56	-54.32
CN1N=NC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109716	1	39	0.0	-64.39	335.83	8.56	-55.83
CCN1N=C(C)C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109717	0	45	0.0	-55.85	379.58	9.80	-46.05
CCN1N=C(C)C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109717	1	45	0.0	-55.99	381.80	9.85	-46.14
CCN1N=C(C)C(CN2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109717	1	44	-1.0	-52.27	373.81	7.15	-45.12
CCN1N=NC(C)=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109718	0	45	0.0	-64.22	371.92	9.79	-54.43
CCN1N=NC(C)=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109718	1	45	0.0	-62.44	373.16	9.76	-52.68
CCC1CCCCC1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109719	0	52	0.0	-45.71	396.03	13.64	-32.07
CCC1CCCCC1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109719	1	52	0.0	-50.19	395.86	13.63	-36.56
O=C([O-])[C@@H]1C[N@H+](CC2CCSC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109720	0	41	0.0	-55.21	343.65	11.55	-43.66
O=C([O-])[C@@H]1C[N@@H+](CC2CCSC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109720	1	41	0.0	-54.96	343.01	11.49	-43.47
CSC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)O1	REAL300018109721	0	41	0.0	-53.89	363.81	11.52	-42.37
CSC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)O1	REAL300018109721	1	41	0.0	-53.98	366.56	11.61	-42.37
CC1CCCC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C1	REAL300018109722	0	49	0.0	-48.68	380.23	13.11	-35.57
CC1CCCC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C1	REAL300018109722	1	49	0.0	-50.09	381.64	13.15	-36.94
O=C([O-])[C@@H]1C[N@H+](CC2(F)CC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109723	0	37	0.0	-49.56	318.70	10.91	-38.65
O=C([O-])[C@@H]1C[N@@H+](CC2(F)CC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109723	1	37	0.0	-50.05	313.94	10.67	-39.38
CC(C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1)C(C)(C)C	REAL300018109724	0	48	0.0	-44.15	363.23	11.74	-32.41
CC(C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1)C(C)(C)C	REAL300018109724	1	48	0.0	-50.00	363.21	11.78	-38.22
COCC(C)(C)C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109725	0	46	0.0	-51.22	360.42	10.16	-41.06
COCC(C)(C)C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109725	1	46	0.0	-50.56	362.32	10.20	-40.36
CCCN1C=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N=N1	REAL300018109726	0	45	0.0	-58.01	379.86	10.29	-47.72
CCCN1C=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N=N1	REAL300018109726	1	45	0.0	-62.53	381.03	10.34	-52.19
CCCN1C=C(CN2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N=N1	REAL300018109726	1	44	-1.0	-54.14	368.96	7.37	-46.77
O=C([O-])[C@@H]1C[N@H+](CC2=CC(C3CC3)=NO2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109727	0	43	0.0	-60.89	368.37	11.94	-48.95
O=C([O-])[C@@H]1C[N@@H+](CC2=CC(C3CC3)=NO2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109727	1	43	0.0	-57.00	367.96	11.90	-45.10
CC(C)N1N=CN=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109728	0	45	0.0	-56.44	368.26	11.44	-45.00
CC(C)N1N=CN=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109728	1	45	0.0	-60.66	378.90	11.91	-48.75
CC(C)N1N=CN=C1CN1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109728	1	44	-1.0	-45.73	364.12	8.73	-37.00
C#CCCCCCC[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109729	0	47	0.0	-53.12	393.63	13.61	-39.51
C#CCCCCCC[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109729	1	47	0.0	-50.08	392.06	13.57	-36.51
O=C([O-])[C@@H]1C[N@H+](CC2CC2(Cl)Cl)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109730	0	37	0.0	-52.75	346.36	11.83	-40.92
O=C([O-])[C@@H]1C[N@@H+](CC2CC2(Cl)Cl)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109730	1	37	0.0	-51.77	342.64	11.77	-40.00
COC(C)C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109731	0	40	0.0	-47.89	329.03	9.28	-38.61
COC(C)C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109731	1	40	0.0	-52.45	330.46	9.33	-43.12
CC1=C(C)C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=CS1	REAL300018109732	0	43	0.0	-50.85	365.27	12.42	-38.43
CC1=C(C)C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=CS1	REAL300018109732	1	43	0.0	-50.15	366.33	12.49	-37.66
COC1(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)CCCC1	REAL300018109733	0	47	0.0	-48.52	360.68	10.88	-37.64
COC1(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)CCCC1	REAL300018109733	1	47	0.0	-46.61	363.01	10.86	-35.75
CSC(C)(C)CC[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109734	0	46	0.0	-47.23	374.85	12.03	-35.20
CSC(C)(C)CC[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109734	1	46	0.0	-48.34	375.46	12.04	-36.30
CCC(C)(C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1)OC	REAL300018109735	0	46	0.0	-44.28	358.48	10.43	-33.85
CCC(C)(C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1)OC	REAL300018109735	1	46	0.0	-46.28	353.89	10.31	-35.97
COC(C)(C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1)C1CC1	REAL300018109736	0	47	0.0	-44.39	361.10	11.14	-33.25
COC(C)(C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1)C1CC1	REAL300018109736	1	47	0.0	-49.30	363.01	10.94	-38.36
CCCC(C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1)OC	REAL300018109737	0	46	0.0	-44.86	372.66	10.63	-34.23
CCCC(C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1)OC	REAL300018109737	1	46	0.0	-46.73	369.70	10.72	-36.01
COC1(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)CCCCC1	REAL300018109738	0	50	0.0	-50.59	374.51	11.59	-39.00
COC1(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)CCCCC1	REAL300018109738	1	50	0.0	-49.06	377.59	11.33	-37.73
O=C([O-])[C@@H]1C[N@H+](CC2CCC3CC3C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109739	0	47	0.0	-51.27	368.05	13.20	-38.07
O=C([O-])[C@@H]1C[N@@H+](CC2CCC3CC3C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109739	1	47	0.0	-46.94	368.17	13.19	-33.75
O=C([O-])[C@@H]1C[N@H+](CC2=CC=CC=N2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109740	0	39	0.0	-53.77	335.13	10.54	-43.23
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=CC=N2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109740	1	39	0.0	-49.24	335.74	10.37	-38.87
O=C([O-])[C@@H]1C[N@H+](CC2=CC=CS2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109741	0	37	0.0	-51.89	330.27	11.30	-40.59
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=CS2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109741	1	37	0.0	-47.96	330.45	11.31	-36.65
O=C([O-])[C@@H]1C[N@H+](CC2=CC=CN=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109742	0	39	0.0	-56.84	334.68	10.35	-46.49
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=CN=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109742	1	39	0.0	-55.52	332.62	10.35	-45.17
O=C([O-])[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109743	0	40	0.0	-51.44	339.80	12.16	-39.28
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109743	1	40	0.0	-51.53	337.65	12.12	-39.41
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=CC=C2O)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109744	0	41	0.0	-51.31	347.79	9.46	-41.85
O=C([O-])[C@@H]1C[N@H+](CC2=CC=CC=C2O)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109744	1	41	0.0	-48.89	350.89	9.44	-39.45
O=C([O-])[C@@H]1C[N@H+](CC2=CC=CC=C2Cl)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109745	0	40	0.0	-44.83	353.77	12.70	-32.13
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=CC=C2Cl)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109745	1	40	0.0	-47.57	353.46	12.72	-34.85
O=C([O-])[C@@H]1C[N@H+](CC2=CC=C(Cl)C=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109746	0	40	0.0	-54.84	355.87	12.65	-42.19
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=C(Cl)C=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109746	1	40	0.0	-52.51	356.08	12.66	-39.85
O=C([O-])[C@@H]1C[N@H+](CC2=CC=C(F)C=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109747	0	40	0.0	-55.92	345.55	12.20	-43.72
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=C(F)C=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109747	1	40	0.0	-53.71	345.76	12.21	-41.50
COC(CC(C)C)C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109748	0	49	0.0	-47.33	387.76	11.06	-36.27
COC(CC(C)C)C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109748	1	49	0.0	-46.73	387.45	11.23	-35.50
O=C([O-])[C@@H]1C[N@H+](CC2CC3CC3C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109749	0	44	0.0	-50.19	353.61	12.57	-37.62
O=C([O-])[C@@H]1C[N@@H+](CC2CC3CC3C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109749	1	44	0.0	-47.21	355.02	12.61	-34.60
COCC1(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)CCC1	REAL300018109750	0	47	0.0	-45.28	369.96	11.08	-34.20
COCC1(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)CCC1	REAL300018109750	1	47	0.0	-47.58	370.08	11.11	-36.47
CN1N=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109751	0	39	0.0	-54.18	338.38	8.43	-45.75
CN1N=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109751	1	39	0.0	-57.36	338.06	8.42	-48.94
CN1N=CC(CN2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109751	1	38	-1.0	-48.98	326.20	5.45	-43.53
CCC1=NOC=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109752	0	42	0.0	-56.80	358.80	11.01	-45.79
CCC1=NOC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109752	1	42	0.0	-56.67	358.92	11.01	-45.66
COC(C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1)C1CC1	REAL300018109753	0	44	0.0	-47.42	360.12	10.80	-36.62
COC(C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1)C1CC1	REAL300018109753	1	44	0.0	-53.17	355.07	10.90	-42.27
CCC(C)C(C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1)OC	REAL300018109754	0	49	0.0	-49.56	375.83	10.76	-38.80
CCC(C)C(C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1)OC	REAL300018109754	1	49	0.0	-52.10	382.20	11.14	-40.96
COC(C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1)C1CCOC1	REAL300018109755	0	48	0.0	-53.40	373.41	8.83	-44.57
COC(C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1)C1CCOC1	REAL300018109755	1	48	0.0	-51.92	378.96	9.12	-42.80
COC1(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)CCOC1	REAL300018109756	0	45	0.0	-53.26	355.84	8.54	-44.72
COC1(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)CCOC1	REAL300018109756	1	45	0.0	-51.52	352.86	8.40	-43.12
COC(C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1)C1CCCC1	REAL300018109757	0	50	0.0	-47.21	390.50	11.71	-35.50
COC(C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1)C1CCCC1	REAL300018109757	1	50	0.0	-51.41	383.31	11.48	-39.93
COC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=C1	REAL300018109758	0	44	0.0	-54.56	366.03	11.37	-43.19
COC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=C1	REAL300018109758	1	44	0.0	-53.46	368.64	11.43	-42.03
CC(C)C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109759	0	39	0.0	-44.53	319.44	10.66	-33.87
CC(C)C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109759	1	39	0.0	-48.18	318.98	10.63	-37.55
O=C([O-])[C@@H]1C[N@H+](CC2=CC=CC(Cl)=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109760	0	40	0.0	-55.92	356.56	12.68	-43.24
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=CC(Cl)=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109760	1	40	0.0	-51.42	356.81	12.69	-38.73
COC1=CC=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109761	0	44	0.0	-50.50	369.58	11.48	-39.02
COC1=CC=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109761	1	44	0.0	-51.41	369.33	11.46	-39.95
CC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)O1	REAL300018109762	0	40	0.0	-51.71	341.21	11.13	-40.58
CC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)O1	REAL300018109762	1	40	0.0	-53.02	343.98	11.23	-41.79
O=C([O-])[C@@H]1C[N@H+](CC2=CC=NC=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109763	0	39	0.0	-56.19	334.86	10.42	-45.77
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=NC=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109763	1	39	0.0	-56.84	331.55	10.31	-46.53
O=C([O-])[C@@H]1C[N@H+](CC2=CC=CC(F)=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109764	0	40	0.0	-57.09	346.24	12.23	-44.86
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=CC(F)=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109764	1	40	0.0	-52.49	346.49	12.25	-40.24
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O=C([O-])[C@@H]1C[N@H+](CC2=CC=CC(O)=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109765	1	41	0.0	-53.04	350.85	9.30	-43.74
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COC1=CC=CC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109766	1	44	0.0	-46.03	369.36	11.59	-34.44
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CC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)S1	REAL300018109771	0	40	0.0	-47.61	351.36	12.07	-35.54
CC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)S1	REAL300018109771	1	40	0.0	-51.83	352.51	12.12	-39.71
CC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C(C)=C1	REAL300018109772	0	46	0.0	-50.27	374.68	13.43	-36.84
CC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C(C)=C1	REAL300018109772	1	46	0.0	-50.41	377.89	13.45	-36.96
CC1=CC=C(C)C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109773	0	46	0.0	-51.43	376.42	13.46	-37.97
CC1=CC=C(C)C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109773	1	46	0.0	-49.51	377.11	13.51	-36.00
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CC1=CC=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1C	REAL300018109776	0	46	0.0	-50.83	370.32	13.29	-37.54
CC1=CC=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1C	REAL300018109776	1	46	0.0	-50.19	373.18	13.41	-36.78
CN1C=CC=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109777	0	41	0.0	-52.81	343.97	11.57	-41.24
CN1C=CC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109777	1	41	0.0	-49.37	338.41	11.30	-38.07
CC1=NN(C)C(C)=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109778	0	46	0.0	-55.75	374.60	10.75	-45.00
CC1=NN(C)C(C)=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109778	1	46	0.0	-52.10	377.12	10.75	-41.35
CC1=NOC(C)=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109779	0	42	0.0	-58.21	352.63	10.85	-47.36
CC1=NOC(C)=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109779	1	42	0.0	-58.21	355.09	10.88	-47.33
CC1=NC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=CS1	REAL300018109780	0	39	0.0	-50.85	346.13	9.90	-40.95
CC1=NC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=CS1	REAL300018109780	1	39	0.0	-53.36	347.34	10.02	-43.34
CCC(C)C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109781	0	42	0.0	-44.91	336.40	11.25	-33.66
CCC(C)C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109781	1	42	0.0	-48.94	337.53	11.30	-37.64
CCCC(C)C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109782	0	45	0.0	-45.44	358.92	12.04	-33.40
CCCC(C)C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109782	1	45	0.0	-49.18	359.06	12.05	-37.13
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CCC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)O1	REAL300018109784	0	43	0.0	-49.55	364.87	11.97	-37.58
CCC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)O1	REAL300018109784	1	43	0.0	-53.09	365.42	11.99	-41.10
CC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=C1F	REAL300018109785	0	43	0.0	-52.53	366.81	12.89	-39.64
CC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=C1F	REAL300018109785	1	43	0.0	-57.19	365.86	12.84	-44.35
CC1=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=CC=C1F	REAL300018109786	0	43	0.0	-53.53	366.79	12.89	-40.64
CC1=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=CC=C1F	REAL300018109786	1	43	0.0	-56.38	366.22	12.83	-43.55
O=C([O-])[C@@H]1C[N@H+](CC2=C3NC=CC3=CC=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109787	0	44	0.0	-53.02	372.33	12.24	-40.78
O=C([O-])[C@@H]1C[N@@H+](CC2=C3NC=CC3=CC=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109787	1	44	0.0	-55.23	371.36	12.25	-42.98
CC1=CC(C)=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109788	0	46	0.0	-48.32	383.01	13.52	-34.80
CC1=CC(C)=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109788	1	46	0.0	-51.45	382.79	13.50	-37.95
CC1=CC=CC(C)=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109789	0	46	0.0	-46.77	368.74	13.18	-33.59
CC1=CC=CC(C)=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109789	1	46	0.0	-49.18	365.72	12.97	-36.21
O=C([O-])[C@@H]1C[N@H+](CC2=NC=CS2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109790	0	36	0.0	-48.49	324.92	9.31	-39.18
O=C([O-])[C@@H]1C[N@@H+](CC2=NC=CS2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109790	1	36	0.0	-51.94	325.15	9.39	-42.55
O=C([O-])[C@@H]1CN(CC2=NC=CS2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109790	1	35	-1.0	-45.00	313.01	6.62	-38.38
O=C([O-])[C@@H]1C[N@H+](CC2=CN=CN=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109791	0	38	0.0	-58.78	329.54	10.13	-48.65
O=C([O-])[C@@H]1C[N@@H+](CC2=CN=CN=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109791	1	38	0.0	-56.93	329.40	10.12	-46.81
CCC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)S1	REAL300018109792	0	43	0.0	-49.45	371.55	12.84	-36.61
CCC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)S1	REAL300018109792	1	43	0.0	-51.19	373.89	12.89	-38.30
O=C([O-])[C@@H]1C[N@H+](CC2=CCCOC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109793	0	42	0.0	-52.96	343.21	9.87	-43.09
O=C([O-])[C@@H]1C[N@@H+](CC2=CCCOC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109793	1	42	0.0	-52.34	344.92	9.96	-42.38
O=C([O-])[C@@H]1C[N@H+](CC2=CN=CS2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109794	0	36	0.0	-52.74	325.17	9.47	-43.27
O=C([O-])[C@@H]1C[N@@H+](CC2=CN=CS2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109794	1	36	0.0	-54.05	322.71	9.36	-44.69
O=C([O-])[C@@H]1C[N@H+](CC2=C3C=CNC3=CC=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109795	0	44	0.0	-50.36	372.23	12.25	-38.11
O=C([O-])[C@@H]1C[N@@H+](CC2=C3C=CNC3=CC=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109795	1	44	0.0	-51.71	371.10	12.24	-39.47
CN1C=NC=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109796	0	40	0.0	-58.46	340.29	11.34	-47.12
CN1C=NC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109796	1	40	0.0	-51.76	333.56	11.01	-40.75
O=C([O-])[C@@H]1C[N@H+](CC2=CC=C3C=CNC3=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109797	0	44	0.0	-55.50	371.21	12.21	-43.29
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=C3C=CNC3=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109797	1	44	0.0	-54.84	368.92	12.15	-42.69
CC1=NN(C)C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109798	0	43	0.0	-59.98	362.69	10.36	-49.62
CC1=NN(C)C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109798	1	43	0.0	-55.69	355.86	10.02	-45.67
CC1=CC(F)=CC=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109799	0	43	0.0	-56.48	361.41	12.87	-43.61
CC1=CC(F)=CC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109799	1	43	0.0	-54.62	362.38	12.93	-41.69
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O=C([O-])[C@@H]1CN(CC2=CSC=N2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109800	1	35	-1.0	-51.46	322.59	6.66	-44.80
CC1=NNC(C)=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109801	0	43	0.0	-55.37	354.19	9.54	-45.83
CC1=NNC(C)=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109801	1	43	0.0	-52.34	355.88	9.52	-42.82
CN1N=CC=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109802	0	40	0.0	-56.35	340.59	9.72	-46.63
CN1N=CC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109802	1	40	0.0	-55.62	333.99	9.44	-46.18
COC1=NC=CC=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109803	0	43	0.0	-48.53	358.51	9.07	-39.46
COC1=NC=CC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109803	1	43	0.0	-46.94	366.69	8.99	-37.95
CC1=NC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)S1	REAL300018109804	0	39	0.0	-51.05	347.35	10.16	-40.89
CC1=NC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)S1	REAL300018109804	1	39	0.0	-52.90	346.89	10.16	-42.74
CC1=NC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=N1	REAL300018109805	0	41	0.0	-57.04	351.24	10.10	-46.94
CC1=NC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=N1	REAL300018109805	1	41	0.0	-58.16	351.09	10.10	-48.06
CCC1=NC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)S1	REAL300018109806	0	42	0.0	-53.66	366.38	10.85	-42.81
CCC1=NC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)S1	REAL300018109806	1	42	0.0	-52.95	369.01	10.94	-42.01
CCC1=NC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=CS1	REAL300018109807	0	42	0.0	-49.07	368.63	10.65	-38.42
CCC1=NC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=CS1	REAL300018109807	1	42	0.0	-53.53	368.44	10.77	-42.76
CCC1=NC(CN2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=CS1	REAL300018109807	1	41	-1.0	-50.69	364.36	8.18	-42.51
CC1=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C(C)S1	REAL300018109808	0	43	0.0	-51.30	368.81	12.66	-38.64
CC1=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C(C)S1	REAL300018109808	1	43	0.0	-51.17	370.50	12.74	-38.43
CCN1C=CN=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109809	0	43	0.0	-54.64	357.11	11.43	-43.21
CCN1C=CN=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109809	1	43	0.0	-57.32	362.90	11.36	-45.96
CCN1C=CN=C1CN1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109809	1	42	-1.0	-53.83	357.25	9.40	-44.43
CN1C=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109810	0	40	0.0	-51.30	341.91	9.85	-41.45
CN1C=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109810	1	40	0.0	-54.18	343.67	9.94	-44.24
CC1=NSC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109811	0	39	0.0	-54.27	347.48	10.66	-43.61
CC1=NSC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109811	1	39	0.0	-59.04	347.13	10.63	-48.41
O=C([O-])[C@@H]1C[N@H+](CC2CCCCCCC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109812	0	52	0.0	-50.27	380.40	13.31	-36.96
O=C([O-])[C@@H]1C[N@@H+](CC2CCCCCCC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109812	1	52	0.0	-46.51	383.48	13.33	-33.18
CC1=CSC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109813	0	39	0.0	-51.82	346.92	9.98	-41.84
CC1=CSC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109813	1	39	0.0	-47.88	346.54	9.90	-37.98
CC1=NC=CC=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109814	0	42	0.0	-55.16	348.43	10.97	-44.19
CC1=NC=CC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109814	1	42	0.0	-53.02	351.36	10.97	-42.05
CC1(C)CCCC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C1	REAL300018109815	0	52	0.0	-49.79	394.35	13.43	-36.36
CC1(C)CCCC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C1	REAL300018109815	1	52	0.0	-49.96	394.62	13.42	-36.54
COC1=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)SC=C1	REAL300018109816	0	41	0.0	-42.60	357.62	10.70	-31.90
COC1=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)SC=C1	REAL300018109816	1	41	0.0	-45.41	360.14	10.60	-34.81
O=C([O-])[C@@H]1C[N@H+](CCC2CCOCC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109817	0	47	0.0	-53.03	373.47	10.75	-42.28
O=C([O-])[C@@H]1C[N@@H+](CCC2CCOCC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109817	1	47	0.0	-48.62	373.91	10.78	-37.84
O=C([O-])[C@@H]1C[N@H+](CC2CCSCC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109818	0	44	0.0	-53.33	360.18	12.23	-41.10
O=C([O-])[C@@H]1C[N@@H+](CC2CCSCC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109818	1	44	0.0	-52.43	359.08	12.22	-40.21
O=C([O-])[C@@H]1C[N@H+](CC2CCCCCC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109819	0	49	0.0	-50.62	372.14	12.95	-37.67
O=C([O-])[C@@H]1C[N@@H+](CC2CCCCCC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109819	1	49	0.0	-46.45	371.98	12.99	-33.46
O=C([O-])[C@@H]1C[N@H+](CC2=CC=NC=C2Cl)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109820	0	39	0.0	-48.01	348.63	10.90	-37.11
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=NC=C2Cl)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109820	1	39	0.0	-52.50	348.89	10.97	-41.53
CC1=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=NN1C	REAL300018109821	0	43	0.0	-50.96	361.60	10.34	-40.62
CC1=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=NN1C	REAL300018109821	1	43	0.0	-53.72	363.09	10.41	-43.31
CCC1=NC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=N1	REAL300018109822	0	44	0.0	-56.95	372.70	10.70	-46.25
CCC1=NC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=N1	REAL300018109822	1	44	0.0	-58.06	372.49	10.71	-47.35
CC1=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=NO1	REAL300018109823	0	39	0.0	-52.15	336.17	10.30	-41.85
CC1=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=NO1	REAL300018109823	1	39	0.0	-56.03	337.79	10.38	-45.65
CCN1C=NC=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109824	0	43	0.0	-53.10	358.09	12.35	-40.75
CCN1C=NC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109824	1	43	0.0	-57.09	363.29	12.27	-44.82
CC1=NC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N1C	REAL300018109825	0	43	0.0	-59.07	360.71	11.17	-47.90
CC1=NC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N1C	REAL300018109825	1	43	0.0	-52.66	353.37	10.80	-41.86
O=C([O-])[C@@H]1C[N@H+](CC2=CN=C3CCCN23)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109826	0	44	0.0	-52.37	365.00	11.75	-40.62
O=C([O-])[C@@H]1C[N@@H+](CC2=CN=C3CCCN23)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109826	1	44	0.0	-58.14	366.17	11.77	-46.37
O=C([O-])[C@@H]1C[N@H+](CC2=CC=C(F)C=N2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109827	0	39	0.0	-58.04	341.75	10.61	-47.43
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=C(F)C=N2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109827	1	39	0.0	-53.56	341.71	10.40	-43.16
CC1=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)SC=N1	REAL300018109828	0	39	0.0	-50.53	345.59	10.01	-40.52
CC1=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)SC=N1	REAL300018109828	1	39	0.0	-53.21	344.91	9.99	-43.22
CC1=NOC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109829	0	39	0.0	-56.89	337.30	10.37	-46.52
CC1=NOC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109829	1	39	0.0	-60.26	338.20	10.45	-49.81
CC1=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=CO1	REAL300018109830	0	40	0.0	-51.36	340.70	10.95	-40.41
CC1=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=CO1	REAL300018109830	1	40	0.0	-52.35	342.66	11.03	-41.32
O=C([O-])[C@@H]1C[N@H+](CC2=NOC=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109831	0	36	0.0	-56.08	315.78	9.53	-46.55
O=C([O-])[C@@H]1C[N@@H+](CC2=NOC=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109831	1	36	0.0	-51.74	316.09	9.52	-42.22
O=C([O-])[C@@H]1CN(CC2=NOC=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109831	1	35	-1.0	-50.53	304.30	6.64	-43.89
COCC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)O1	REAL300018109832	0	44	0.0	-51.36	377.01	10.24	-41.12
COCC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)O1	REAL300018109832	1	44	0.0	-55.61	377.56	10.27	-45.34
CC(C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1)C1CCCCC1	REAL300018109833	0	52	0.0	-48.14	387.87	13.26	-34.88
CC(C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1)C1CCCCC1	REAL300018109833	1	52	0.0	-50.28	391.03	13.34	-36.94
CC1=CN=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)O1	REAL300018109834	0	39	0.0	-50.30	337.65	7.79	-42.51
CC1=CN=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)O1	REAL300018109834	1	39	0.0	-51.59	338.91	7.80	-43.79
CC1=CNC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109835	0	40	0.0	-54.64	340.95	9.37	-45.27
CC1=CNC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109835	1	40	0.0	-58.91	342.32	9.49	-49.42
CC1=CNC(CN2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109835	1	39	-1.0	-46.27	332.43	6.80	-39.47
CC1=NC(C)=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)O1	REAL300018109836	0	42	0.0	-53.73	352.84	8.12	-45.61
CC1=NC(C)=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)O1	REAL300018109836	1	42	0.0	-55.42	359.26	8.41	-47.01
CC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N=C1	REAL300018109837	0	42	0.0	-49.58	356.75	10.97	-38.61
CC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N=C1	REAL300018109837	1	42	0.0	-54.02	356.81	11.19	-42.83
O=C([O-])[C@@H]1C[N@H+](CC2=CC=NS2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109838	0	36	0.0	-58.43	325.46	10.07	-48.36
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=NS2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109838	1	36	0.0	-54.38	325.22	10.03	-44.35
CC(C)N1C=CN=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109839	0	46	0.0	-50.60	371.74	11.48	-39.12
CC(C)N1C=CN=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109839	1	46	0.0	-46.63	371.39	11.45	-35.18
CC(C)N1C=CN=C1CN1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109839	1	45	-1.0	-53.39	377.85	9.54	-43.85
CC1=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=CS1	REAL300018109840	0	40	0.0	-48.42	351.00	11.92	-36.50
CC1=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=CS1	REAL300018109840	1	40	0.0	-51.72	352.07	11.98	-39.74
CCC1=NN(C)C=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109841	0	46	0.0	-53.95	382.34	11.39	-42.56
CCC1=NN(C)C=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109841	1	46	0.0	-52.87	385.24	11.35	-41.52
CCC1=CC=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109842	0	46	0.0	-51.78	380.56	13.56	-38.22
CCC1=CC=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109842	1	46	0.0	-51.19	382.72	13.59	-37.60
COC1=NC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)S1	REAL300018109843	0	40	0.0	-55.92	355.40	7.72	-48.20
COC1=NC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)S1	REAL300018109843	1	40	0.0	-55.92	358.09	7.85	-48.07
CC1=NC=CN=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109844	0	41	0.0	-54.45	347.01	9.07	-45.38
CC1=NC=CN=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109844	1	41	0.0	-55.01	347.12	9.11	-45.90
CCN1N=CN=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109845	0	42	0.0	-55.58	355.43	11.22	-44.36
CCN1N=CN=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109845	1	42	0.0	-60.04	356.38	11.28	-48.76
CCN1N=CN=C1CN1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109845	1	41	-1.0	-52.17	354.19	8.53	-43.64
CN1C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=CN=C1Cl	REAL300018109846	0	40	0.0	-60.75	355.50	11.04	-49.71
CN1C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=CN=C1Cl	REAL300018109846	1	40	0.0	-60.01	357.17	11.05	-48.96
CN1C(CN2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=CN=C1Cl	REAL300018109846	1	39	-1.0	-43.59	347.48	8.27	-35.32
CC1=CN=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N1C	REAL300018109847	0	43	0.0	-56.34	360.19	10.94	-45.40
CC1=CN=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N1C	REAL300018109847	1	43	0.0	-57.74	361.82	10.98	-46.76
CC1=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)SN=N1	REAL300018109848	0	38	0.0	-61.95	338.78	9.40	-52.55
CC1=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)SN=N1	REAL300018109848	1	38	0.0	-59.36	338.77	9.36	-50.00
NC1=C(F)C=CC=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109849	0	42	0.0	-55.04	355.66	10.39	-44.65
NC1=C(F)C=CC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109849	1	42	0.0	-52.36	357.12	10.33	-42.03
COC1=NSC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109850	0	40	0.0	-55.33	358.04	8.14	-47.19
COC1=NSC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109850	1	40	0.0	-57.93	357.87	8.14	-49.79
CC1=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=NN1C	REAL300018109851	0	43	0.0	-54.02	349.75	10.01	-44.01
CC1=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=NN1C	REAL300018109851	1	43	0.0	-56.49	361.38	10.50	-45.99
O=C([O-])[C@@H]1C[N@H+](CC2=CN=C(C3CC3)O2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109852	0	43	0.0	-55.92	369.98	9.56	-46.36
O=C([O-])[C@@H]1C[N@@H+](CC2=CN=C(C3CC3)O2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109852	1	43	0.0	-56.16	367.10	9.44	-46.72
CN1N=CN=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109853	0	39	0.0	-60.72	334.68	10.32	-50.40
CN1N=CN=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109853	1	39	0.0	-61.69	337.65	10.40	-51.29
CN1N=CN=C1CN1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109853	1	38	-1.0	-52.94	329.83	7.73	-45.21
CCC1=CNC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109854	0	43	0.0	-54.03	364.20	10.16	-43.87
CCC1=CNC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109854	1	43	0.0	-57.97	363.63	10.23	-47.74
CCC1=CNC(CN2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109854	1	42	-1.0	-53.93	358.09	7.52	-46.41
CC1=C(C)NC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109855	0	43	0.0	-53.74	362.52	9.94	-43.80
CC1=C(C)NC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109855	1	43	0.0	-57.92	361.79	10.01	-47.91
CC1=C(C)NC(CN2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109855	1	42	-1.0	-53.40	355.56	7.25	-46.15
CCCN1N=CC=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109856	0	46	0.0	-54.89	385.72	11.45	-43.44
CCCN1N=CC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109856	1	46	0.0	-56.93	384.96	11.42	-45.51
O=C([O-])[C@@H]1C[N@H+](CC2=C3CCCN3N=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109857	0	44	0.0	-57.41	367.90	10.85	-46.56
O=C([O-])[C@@H]1C[N@@H+](CC2=C3CCCN3N=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109857	1	44	0.0	-54.49	360.86	10.52	-43.97
O=C([O-])[C@@H]1C[N@H+](CC2=NN3CCCC3=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109858	0	44	0.0	-54.93	367.73	10.77	-44.16
O=C([O-])[C@@H]1C[N@@H+](CC2=NN3CCCC3=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109858	1	44	0.0	-51.97	365.54	10.64	-41.33
CC1(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)CC1	REAL300018109859	0	40	0.0	-42.79	328.80	11.41	-31.38
CC1(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)CC1	REAL300018109859	1	40	0.0	-48.78	328.27	11.39	-37.39
CC1=CC=C(CC[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=C1	REAL300018109860	0	46	0.0	-50.20	382.53	13.68	-36.52
CC1=CC=C(CC[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=C1	REAL300018109860	1	46	0.0	-52.65	382.95	13.65	-39.00
CN1C=C(CCC[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=N1	REAL300018109861	0	46	0.0	-55.83	384.54	11.51	-44.32
CN1C=C(CCC[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=N1	REAL300018109861	1	46	0.0	-56.02	385.88	11.54	-44.48
CCC1=CN=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)S1	REAL300018109862	0	42	0.0	-50.95	368.45	10.96	-39.99
CCC1=CN=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)S1	REAL300018109862	1	42	0.0	-48.09	368.47	10.92	-37.17
O=C([O-])[C@@H]1C[N@H+](CC2=CC=C(F)N=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109863	0	39	0.0	-59.74	341.07	10.33	-49.41
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=C(F)N=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109863	1	39	0.0	-62.71	338.95	10.25	-52.46
CCC1=CC=CC=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109864	0	46	0.0	-50.02	368.87	13.37	-36.65
CCC1=CC=CC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109864	1	46	0.0	-49.15	374.57	13.51	-35.64
CC1=CC(F)=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109865	0	43	0.0	-54.47	364.49	12.83	-41.64
CC1=CC(F)=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=C1	REAL300018109865	1	43	0.0	-56.78	366.95	12.86	-43.92
O=C([O-])[C@@H]1C[N@H+](CC2=CON=C2C2CC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109866	0	43	0.0	-55.86	369.56	11.85	-44.01
O=C([O-])[C@@H]1C[N@@H+](CC2=CON=C2C2CC2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109866	1	43	0.0	-58.79	358.18	11.32	-47.47
O=C([O-])[C@@H]1C[N@H+](CC2=NOC(C3CC3)=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109867	0	43	0.0	-55.93	369.91	11.97	-43.96
O=C([O-])[C@@H]1C[N@@H+](CC2=NOC(C3CC3)=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109867	1	43	0.0	-52.29	367.83	11.89	-40.40
O=C([O-])[C@@H]1CN(CC2=NOC(C3CC3)=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109867	1	42	-1.0	-52.15	365.36	9.33	-42.82
CC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=C1O	REAL300018109868	0	44	0.0	-52.84	367.57	9.98	-42.86
CC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=C1O	REAL300018109868	1	44	0.0	-53.04	370.99	10.08	-42.96
CC1=CC=CC(F)=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109869	0	43	0.0	-46.23	354.66	12.44	-33.79
CC1=CC=CC(F)=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109869	1	43	0.0	-52.35	358.37	12.63	-39.72
CCN1C=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109870	0	43	0.0	-51.77	364.48	10.76	-41.01
CCN1C=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109870	1	43	0.0	-53.91	365.13	10.81	-43.10
CCCN1C=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109871	0	46	0.0	-51.59	386.00	11.52	-40.07
CCCN1C=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109871	1	46	0.0	-53.52	387.04	11.58	-41.94
CC(C)N1C=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109872	0	46	0.0	-49.41	384.52	11.30	-38.11
CC(C)N1C=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109872	1	46	0.0	-53.26	384.27	11.33	-41.93
CC1=CC=CC(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109873	0	42	0.0	-50.33	353.82	10.86	-39.47
CC1=CC=CC(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109873	1	42	0.0	-54.49	357.02	11.15	-43.34
CCCN1C=NC=C1C[N@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109874	0	46	0.0	-56.18	377.53	13.02	-43.16
CCCN1C=NC=C1C[N@@H+]1C[C@@H](C2=CC=C(Br)C=C2)[C@H](C(=O)[O-])C1	REAL300018109874	1	46	0.0	-56.62	385.04	13.03	-43.59
O=C([O-])[C@@H]1C[N@H+](CC=CC2=CC=NC=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109875	0	43	0.0	-57.27	366.89	11.78	-45.49
O=C([O-])[C@@H]1C[N@@H+](CC=CC2=CC=NC=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109875	1	43	0.0	-53.65	367.50	11.79	-41.86
CCC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N=C1	REAL300018109876	0	45	0.0	-49.42	378.27	11.73	-37.69
CCC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)N=C1	REAL300018109876	1	45	0.0	-53.95	378.44	11.93	-42.02
CC1=CN(C)C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109877	0	43	0.0	-51.49	363.29	11.10	-40.39
CC1=CN(C)C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109877	1	43	0.0	-58.88	363.83	11.08	-47.80
CC1=CN(C)C(CN2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018109877	1	42	-1.0	-54.45	360.15	8.56	-45.89
O=C([O-])[C@@H]1C[N@H+](CC=CC2=CC=CC=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109878	0	44	0.0	-52.44	371.56	13.53	-38.91
O=C([O-])[C@@H]1C[N@@H+](CC=CC2=CC=CC=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109878	1	44	0.0	-49.37	372.49	13.56	-35.81
O=C([O-])[C@@H]1C[N@H+](CC2=CC=C(CF)C=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109879	0	43	0.0	-54.46	367.49	12.96	-41.50
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=C(CF)C=C2)C[C@H]1C1=CC=C(Br)C=C1	REAL300018109879	1	43	0.0	-53.19	364.48	12.90	-40.29
C=CCN1C=C(C[N@@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=N1	REAL300018109880	0	44	0.0	-53.36	377.59	11.39	-41.97
C=CCN1C=C(C[N@H+]2C[C@@H](C3=CC=C(Br)C=C3)[C@H](C(=O)[O-])C2)C=N1	REAL300018109880	1	44	0.0	-53.25	377.92	11.43	-41.82
O=C([O-])[C@@H]1C[N@H+](CC2=CN(C3=CC=C(F)C(Cl)=C3)N=N2)C[C@H]1C1CC1	REAL300018109881	0	43	0.0	-63.14	367.88	10.58	-52.56
O=C([O-])[C@@H]1C[N@@H+](CC2=CN(C3=CC=C(F)C(Cl)=C3)N=N2)C[C@H]1C1CC1	REAL300018109881	1	43	0.0	-60.66	368.01	10.59	-50.07
O=C([O-])[C@@H]1CN(CC2=CN(C3=CC=C(F)C(Cl)=C3)N=N2)C[C@H]1C1CC1	REAL300018109881	1	42	-1.0	-54.80	364.61	8.15	-46.65
O=C([O-])[C@@H]1C[N@H+](CC2=CC(Cl)=CC3=C2OCC3)C[C@H]1C1CC1	REAL300018109882	0	42	0.0	-47.18	339.42	10.39	-36.79
O=C([O-])[C@@H]1C[N@@H+](CC2=CC(Cl)=CC3=C2OCC3)C[C@H]1C1CC1	REAL300018109882	1	42	0.0	-48.77	332.29	10.51	-38.26
COC1=CC=C(OC2=CC=C(C[N@H+]3C[C@@H](C(=O)[O-])[C@H](C4CC4)C3)C=C2)C=C1	REAL300018109883	0	52	0.0	-60.48	409.76	12.30	-48.18
COC1=CC=C(OC2=CC=C(C[N@@H+]3C[C@@H](C(=O)[O-])[C@H](C4CC4)C3)C=C2)C=C1	REAL300018109883	1	52	0.0	-54.37	402.05	12.06	-42.31
CN1C=C(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C(C2CCCCC2)=N1	REAL300018109884	0	53	0.0	-51.83	399.24	11.72	-40.11
CN1C=C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C(C2CCCCC2)=N1	REAL300018109884	1	53	0.0	-55.00	400.68	11.82	-43.18
O=C([O-])[C@@H]1C[N@H+](CC2=CN(CC3=CC=CN=C3)N=N2)C[C@H]1C1CC1	REAL300018109885	0	45	0.0	-69.65	365.23	8.75	-60.90
O=C([O-])[C@@H]1C[N@@H+](CC2=CN(CC3=CC=CN=C3)N=N2)C[C@H]1C1CC1	REAL300018109885	1	45	0.0	-58.84	367.07	8.77	-50.07
O=C([O-])[C@@H]1CN(CC2=CN(CC3=CC=CN=C3)N=N2)C[C@H]1C1CC1	REAL300018109885	1	44	-1.0	-56.80	362.15	6.33	-50.47
O=C([O-])[C@@H]1C[N@H+](CC2=CN(C3=CC=C(Cl)C(Cl)=C3)N=N2)C[C@H]1C1CC1	REAL300018109886	0	43	0.0	-62.66	377.20	11.00	-51.66
O=C([O-])[C@@H]1C[N@@H+](CC2=CN(C3=CC=C(Cl)C(Cl)=C3)N=N2)C[C@H]1C1CC1	REAL300018109886	1	43	0.0	-60.21	377.32	11.00	-49.21
O=C([O-])[C@@H]1CN(CC2=CN(C3=CC=C(Cl)C(Cl)=C3)N=N2)C[C@H]1C1CC1	REAL300018109886	1	42	-1.0	-54.42	373.92	8.56	-45.86
O=C([O-])[C@@H]1C[N@H+](CC2=CC=C(OCC(F)(F)F)C(F)=C2)C[C@H]1C1CC1	REAL300018109887	0	44	0.0	-60.79	368.91	10.94	-49.85
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=C(OCC(F)(F)F)C(F)=C2)C[C@H]1C1CC1	REAL300018109887	1	44	0.0	-60.22	369.55	10.94	-49.28
O=C([O-])[C@@H]1C[N@H+](CC=CC2=CC=C(F)C=C2F)C[C@H]1C1CC1	REAL300018109888	0	41	0.0	-52.69	334.81	11.60	-41.09
O=C([O-])[C@@H]1C[N@@H+](CC=CC2=CC=C(F)C=C2F)C[C@H]1C1CC1	REAL300018109888	1	41	0.0	-57.93	331.96	11.46	-46.47
O=C([O-])[C@@H]1C[N@H+](CC2=C(Br)C=CS2)C[C@H]1C1CC1	REAL300018109889	0	34	0.0	-44.79	302.94	9.87	-34.92
O=C([O-])[C@@H]1C[N@@H+](CC2=C(Br)C=CS2)C[C@H]1C1CC1	REAL300018109889	1	34	0.0	-45.86	296.22	9.63	-36.23
O=C([O-])[C@@H]1C[N@H+](CC2=CC(Br)=CC3=C2OCC3)C[C@H]1C1CC1	REAL300018109890	0	42	0.0	-47.21	343.98	10.49	-36.72
O=C([O-])[C@@H]1C[N@@H+](CC2=CC(Br)=CC3=C2OCC3)C[C@H]1C1CC1	REAL300018109890	1	42	0.0	-48.68	336.86	10.61	-38.07
CC(C)C1=CC=C(CC[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=C1	REAL300018109891	0	49	0.0	-50.79	368.49	12.74	-38.05
CC(C)C1=CC=C(CC[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=C1	REAL300018109891	1	49	0.0	-46.22	374.66	12.95	-33.27
O=C([O-])[C@@H]1C[N@H+](CC2=CN=C(C3=CC=C(Cl)C=C3)S2)C[C@H]1C1CC1	REAL300018109892	0	43	0.0	-57.39	374.12	11.77	-45.62
O=C([O-])[C@@H]1C[N@@H+](CC2=CN=C(C3=CC=C(Cl)C=C3)S2)C[C@H]1C1CC1	REAL300018109892	1	43	0.0	-55.44	374.83	11.77	-43.67
O=C([O-])[C@@H]1C[N@H+](CC2=C(F)C=CC=C2OC(F)(F)F)C[C@H]1C1CC1	REAL300018109893	0	41	0.0	-50.50	338.05	10.17	-40.33
O=C([O-])[C@@H]1C[N@@H+](CC2=C(F)C=CC=C2OC(F)(F)F)C[C@H]1C1CC1	REAL300018109893	1	41	0.0	-43.81	338.49	10.18	-33.63
O=C([O-])[C@@H]1CN(CC2=C(F)C=CC=C2OC(F)(F)F)C[C@H]1C1CC1	REAL300018109893	1	40	-1.0	-48.58	320.51	7.02	-41.56
O=C([O-])[C@@H]1C[N@H+](CC2=CC=C3C(=C2)CCN3CC2=CC=CC=C2)C[C@H]1C1CC1	REAL300018109894	0	56	0.0	-53.33	428.00	13.65	-39.68
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=C3C(=C2)CCN3CC2=CC=CC=C2)C[C@H]1C1CC1	REAL300018109894	1	56	0.0	-52.24	421.08	13.46	-38.78
CN(C)CC1=CN=C(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)S1	REAL300018109895	0	44	0.0	-50.47	353.54	6.96	-43.51
CN(C)CC1=CN=C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)S1	REAL300018109895	1	44	0.0	-49.05	355.62	7.05	-42.00
C[NH+](C)CC1=CN=C(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)S1	REAL300018109895	1	45	1.0	-89.19	356.22	9.36	-79.83
C[NH+](C)CC1=CN=C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)S1	REAL300018109895	1	45	1.0	-88.59	351.58	9.37	-79.22
O=C([O-])[C@@H]1C[N@H+](CC2=CN(C3=CC=C(C(F)(F)F)C=C3)N=C2)C[C@H]1C1CC1	REAL300018109896	0	47	0.0	-64.11	389.84	12.39	-51.72
O=C([O-])[C@@H]1C[N@@H+](CC2=CN(C3=CC=C(C(F)(F)F)C=C3)N=C2)C[C@H]1C1CC1	REAL300018109896	1	47	0.0	-59.32	383.86	12.11	-47.21
CC1=CC=CC=C1N1C=C(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)N=N1	REAL300018109897	0	46	0.0	-61.15	366.40	10.92	-50.23
CC1=CC=CC=C1N1C=C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)N=N1	REAL300018109897	1	46	0.0	-57.05	367.85	10.93	-46.12
CC1=CC=CC=C1N1C=C(CN2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)N=N1	REAL300018109897	1	45	-1.0	-56.11	345.43	7.69	-48.42
COCCOCC1=CC=C(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=C1	REAL300018109898	0	51	0.0	-54.65	396.54	9.93	-44.72
COCCOCC1=CC=C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=C1	REAL300018109898	1	51	0.0	-52.62	394.40	9.89	-42.73
CN(C)C1=CC(Cl)=CC(Cl)=C1C[N@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109899	0	45	0.0	-45.38	364.27	10.66	-34.72
CN(C)C1=CC(Cl)=CC(Cl)=C1C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109899	1	45	0.0	-42.50	364.43	10.67	-31.83
O=C([O-])[C@@H]1C[N@H+](CC2=CC=C(C3CCCC3)C=C2)C[C@H]1C1CC1	REAL300018109900	0	50	0.0	-53.33	375.86	13.37	-39.96
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=C(C3CCCC3)C=C2)C[C@H]1C1CC1	REAL300018109900	1	50	0.0	-49.06	368.08	13.15	-35.91
CN1N=CC=C1C1=CC=CC=C1C[N@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109901	0	47	0.0	-47.75	367.69	11.16	-36.59
CN1N=CC=C1C1=CC=CC=C1C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109901	1	47	0.0	-48.67	357.45	10.76	-37.91
O=C([O-])[C@@H]1C[N@H+](CC2=C(Cl)C=CC=C2N2CCOCC2)C[C@H]1C1CC1	REAL300018109902	0	50	0.0	-47.27	389.02	9.92	-37.35
O=C([O-])[C@@H]1C[N@@H+](CC2=C(Cl)C=CC=C2N2CCOCC2)C[C@H]1C1CC1	REAL300018109902	1	50	0.0	-42.19	384.12	10.34	-31.85
CC1CN(C2=CC=CC=C2C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)CCO1	REAL300018109903	0	53	0.0	-49.02	394.97	10.52	-38.50
CC1CN(C2=CC=CC=C2C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)CCO1	REAL300018109903	1	53	0.0	-47.75	390.38	11.71	-36.04
CC1=C(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)N2C(C3CC3)=CSC2=N1	REAL300018109904	0	47	0.0	-53.37	371.53	12.06	-41.31
CC1=C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)N2C(C3CC3)=CSC2=N1	REAL300018109904	1	47	0.0	-55.74	364.42	11.83	-43.91
CC1=CC=CC=C1C1=CC=CC=C1C[N@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109905	0	50	0.0	-44.80	382.09	14.07	-30.73
CC1=CC=CC=C1C1=CC=CC=C1C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109905	1	50	0.0	-43.32	371.31	13.86	-29.46
O=C([O-])[C@@H]1C[N@H+](CC2=CC=NN2C2CCCC2)C[C@H]1C1CC1	REAL300018109906	0	47	0.0	-59.14	359.25	10.71	-48.43
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=NN2C2CCCC2)C[C@H]1C1CC1	REAL300018109906	1	47	0.0	-56.53	359.61	10.71	-45.82
CC1=NN(C2=CC=CC(F)=C2)C=C1C[N@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109907	0	47	0.0	-59.19	377.80	12.07	-47.12
CC1=NN(C2=CC=CC(F)=C2)C=C1C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109907	1	47	0.0	-60.45	378.96	12.07	-48.38
CC1=CC(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)=CC=C1C(F)(F)F	REAL300018109908	0	43	0.0	-59.67	345.93	11.67	-48.00
CC1=CC(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)=CC=C1C(F)(F)F	REAL300018109908	1	43	0.0	-58.44	339.62	11.42	-47.02
O=C([O-])[C@@H]1C[N@H+](CC2=CN=NN2C2=CC=CC=C2)C[C@H]1C1CC1	REAL300018109909	0	43	0.0	-61.67	335.95	9.38	-52.29
O=C([O-])[C@@H]1C[N@@H+](CC2=CN=NN2C2=CC=CC=C2)C[C@H]1C1CC1	REAL300018109909	1	43	0.0	-63.17	343.88	9.84	-53.33
O=C([O-])[C@@H]1C[N@H+](CC2=CC=C(OC3=CC=C(F)C=C3)N=C2)C[C@H]1C1CC1	REAL300018109910	0	47	0.0	-59.54	384.75	10.57	-48.97
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=C(OC3=CC=C(F)C=C3)N=C2)C[C@H]1C1CC1	REAL300018109910	1	47	0.0	-57.48	385.53	10.61	-46.87
COC1=CC=C(C2=CC(C[N@H+]3C[C@@H](C(=O)[O-])[C@H](C4CC4)C3)=CC3=C2OCO3)C=N1	REAL300018109911	0	53	0.0	-64.91	425.63	9.19	-55.72
COC1=CC=C(C2=CC(C[N@@H+]3C[C@@H](C(=O)[O-])[C@H](C4CC4)C3)=CC3=C2OCO3)C=N1	REAL300018109911	1	53	0.0	-61.63	426.27	9.20	-52.43
CCCCOC1=CC=CC=C1C[N@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109912	0	50	0.0	-47.17	385.52	12.06	-35.11
CCCCOC1=CC=CC=C1C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109912	1	50	0.0	-45.40	379.70	12.24	-33.16
O=C([O-])[C@@H]1C[N@H+](CC2=CC=C3OCCOC3=C2)C[C@H]1C1CC1	REAL300018109913	0	43	0.0	-57.04	336.26	9.33	-47.71
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=C3OCCOC3=C2)C[C@H]1C1CC1	REAL300018109913	1	43	0.0	-54.44	336.90	9.34	-45.10
O=C([O-])[C@@H]1C[N@H+](CC2=CC=CC(Br)=C2)C[C@H]1C1CC1	REAL300018109914	0	37	0.0	-54.82	312.20	10.75	-44.07
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=CC(Br)=C2)C[C@H]1C1CC1	REAL300018109914	1	37	0.0	-52.13	312.94	10.76	-41.37
COC1=CC=C(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=C1OC	REAL300018109915	0	45	0.0	-58.78	350.32	9.35	-49.43
COC1=CC=C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=C1OC	REAL300018109915	1	45	0.0	-56.40	343.75	9.19	-47.21
O=C([O-])[C@@H]1C[N@H+](CC2=CC=CC=C2C(F)(F)F)C[C@H]1C1CC1	REAL300018109916	0	40	0.0	-44.71	320.42	11.16	-33.55
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=CC=C2C(F)(F)F)C[C@H]1C1CC1	REAL300018109916	1	40	0.0	-42.43	319.16	11.06	-31.37
CCOC1=CC=C(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=C1OC	REAL300018109917	0	48	0.0	-58.45	372.35	10.29	-48.16
CCOC1=CC=C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=C1OC	REAL300018109917	1	48	0.0	-56.33	365.61	10.11	-46.22
O=C([O-])[C@@H]1C[N@H+](CC2=CC=C(C3=CC=C(F)C=C3)O2)C[C@H]1C1CC1	REAL300018109918	0	44	0.0	-56.72	359.16	12.16	-44.56
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=C(C3=CC=C(F)C=C3)O2)C[C@H]1C1CC1	REAL300018109918	1	44	0.0	-53.04	352.16	11.96	-41.08
O=C([O-])[C@@H]1C[N@H+](CC2=CC(Br)=CS2)C[C@H]1C1CC1	REAL300018109919	0	34	0.0	-51.87	305.02	9.97	-41.90
O=C([O-])[C@@H]1C[N@@H+](CC2=CC(Br)=CS2)C[C@H]1C1CC1	REAL300018109919	1	34	0.0	-54.73	298.48	9.73	-45.00
O=C([O-])[C@@H]1C[N@H+](CC2=CSC(C3=CC=C(F)C=C3)=N2)C[C@H]1C1CC1	REAL300018109920	0	43	0.0	-56.69	364.73	11.17	-45.52
O=C([O-])[C@@H]1C[N@@H+](CC2=CSC(C3=CC=C(F)C=C3)=N2)C[C@H]1C1CC1	REAL300018109920	1	43	0.0	-54.57	363.05	11.04	-43.53
O=C([O-])[C@@H]1C[N@H+](CC2=CC=C(N3C=CC=N3)C=C2)C[C@H]1C1CC1	REAL300018109921	0	44	0.0	-55.93	348.82	11.31	-44.62
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=C(N3C=CC=N3)C=C2)C[C@H]1C1CC1	REAL300018109921	1	44	0.0	-64.32	347.61	11.29	-53.03
COC1=NC2=CC=CC=C2C=C1C[N@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109922	0	46	0.0	-61.57	355.82	9.25	-52.32
COC1=NC2=CC=CC=C2C=C1C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109922	1	46	0.0	-53.00	358.22	9.00	-44.00
O=C([O-])[C@@H]1C[N@H+](CC2=CC(C(F)(F)F)=CC=C2Cl)C[C@H]1C1CC1	REAL300018109923	0	40	0.0	-48.66	338.86	11.50	-37.16
O=C([O-])[C@@H]1C[N@@H+](CC2=CC(C(F)(F)F)=CC=C2Cl)C[C@H]1C1CC1	REAL300018109923	1	40	0.0	-48.82	337.54	11.52	-37.30
O=C([O-])[C@@H]1C[N@H+](CC2=CC=C(F)C(C(F)(F)F)=C2)C[C@H]1C1CC1	REAL300018109924	0	40	0.0	-66.52	335.72	11.21	-55.31
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=C(F)C(C(F)(F)F)=C2)C[C@H]1C1CC1	REAL300018109924	1	40	0.0	-58.99	336.72	11.24	-47.75
O=C([O-])[C@@H]1C[N@H+](CC2=CC(Cl)=CC=C2Cl)C[C@H]1C1CC1	REAL300018109925	0	37	0.0	-45.41	321.26	11.16	-34.25
O=C([O-])[C@@H]1C[N@@H+](CC2=CC(Cl)=CC=C2Cl)C[C@H]1C1CC1	REAL300018109925	1	37	0.0	-48.51	322.80	11.26	-37.25
O=C([O-])[C@@H]1C[N@H+](CC2=CC=C(F)C=C2C(F)(F)F)C[C@H]1C1CC1	REAL300018109926	0	40	0.0	-45.08	327.88	11.24	-33.84
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=C(F)C=C2C(F)(F)F)C[C@H]1C1CC1	REAL300018109926	1	40	0.0	-45.06	325.55	11.12	-33.94
O=C([O-])[C@@H]1C[N@H+](CC2=CC(F)=CC(C(F)(F)F)=C2)C[C@H]1C1CC1	REAL300018109927	0	40	0.0	-58.92	338.12	11.27	-47.65
O=C([O-])[C@@H]1C[N@@H+](CC2=CC(F)=CC(C(F)(F)F)=C2)C[C@H]1C1CC1	REAL300018109927	1	40	0.0	-61.14	335.69	11.21	-49.93
O=C([O-])[C@@H]1C[N@H+](CC2=CC(F)=CC=C2Br)C[C@H]1C1CC1	REAL300018109928	0	37	0.0	-45.32	314.60	10.81	-34.51
O=C([O-])[C@@H]1C[N@@H+](CC2=CC(F)=CC=C2Br)C[C@H]1C1CC1	REAL300018109928	1	37	0.0	-48.77	316.09	10.89	-37.88
O=C([O-])[C@@H]1C[N@H+](CC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C[C@H]1C1CC1	REAL300018109929	0	43	0.0	-58.39	368.65	12.14	-46.25
O=C([O-])[C@@H]1C[N@@H+](CC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C[C@H]1C1CC1	REAL300018109929	1	43	0.0	-57.81	370.01	12.17	-45.64
O=C([O-])[C@@H]1C[N@H+](CC2=CC=CC(C3=CC=CC=N3)=C2)C[C@H]1C1CC1	REAL300018109930	0	46	0.0	-53.01	363.14	12.04	-40.97
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=CC(C3=CC=CC=N3)=C2)C[C@H]1C1CC1	REAL300018109930	1	46	0.0	-53.27	356.67	11.88	-41.39
CC1=NN(C(C)(C)C)C(C)=C1C[N@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109931	0	52	0.0	-57.87	380.37	10.49	-47.38
CC1=NN(C(C)(C)C)C(C)=C1C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109931	1	52	0.0	-53.40	382.52	10.56	-42.84
O=C([O-])[C@@H]1C[N@H+](CC2=CC(Br)=CC(C(F)(F)F)=C2)C[C@H]1C1CC1	REAL300018109932	0	40	0.0	-57.88	353.00	11.81	-46.07
O=C([O-])[C@@H]1C[N@@H+](CC2=CC(Br)=CC(C(F)(F)F)=C2)C[C@H]1C1CC1	REAL300018109932	1	40	0.0	-60.20	350.57	11.74	-48.46
O=C([O-])[C@@H]1CN(CC2=CC(Br)=CC(C(F)(F)F)=C2)C[C@H]1C1CC1	REAL300018109932	1	39	-1.0	-44.44	333.81	8.58	-35.86
CC1=CC=C(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C(Br)=C1	REAL300018109933	0	40	0.0	-45.71	329.95	11.42	-34.29
CC1=CC=C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C(Br)=C1	REAL300018109933	1	40	0.0	-47.95	331.08	11.50	-36.45
O=C([O-])[C@@H]1C[N@H+](CC2=NC=CC=C2C(F)(F)F)C[C@H]1C1CC1	REAL300018109934	0	39	0.0	-47.36	317.17	9.42	-37.94
O=C([O-])[C@@H]1C[N@@H+](CC2=NC=CC=C2C(F)(F)F)C[C@H]1C1CC1	REAL300018109934	1	39	0.0	-43.82	310.21	9.23	-34.59
COC1=CC=C2OC(C[N@H+]3C[C@@H](C(=O)[O-])[C@H](C4CC4)C3)=CC2=C1	REAL300018109935	0	44	0.0	-60.75	350.63	10.07	-50.68
COC1=CC=C2OC(C[N@@H+]3C[C@@H](C(=O)[O-])[C@H](C4CC4)C3)=CC2=C1	REAL300018109935	1	44	0.0	-55.61	342.98	9.82	-45.79
CC1=CC=C(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=C1Br	REAL300018109936	0	40	0.0	-57.95	331.26	11.36	-46.59
CC1=CC=C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=C1Br	REAL300018109936	1	40	0.0	-51.75	331.92	11.36	-40.39
O=C([O-])[C@@H]1C[N@H+](CC2=CN=C3C=CSC3=C2)C[C@H]1C1CC1	REAL300018109937	0	39	0.0	-59.96	323.62	9.67	-50.29
O=C([O-])[C@@H]1C[N@@H+](CC2=CN=C3C=CSC3=C2)C[C@H]1C1CC1	REAL300018109937	1	39	0.0	-57.50	324.47	9.64	-47.86
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CC(C[N@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1)C1=CC=CC(Br)=C1	REAL300018109944	0	43	0.0	-58.22	347.22	12.01	-46.21
CC(C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1)C1=CC=CC(Br)=C1	REAL300018109944	1	43	0.0	-49.33	351.77	12.08	-37.25
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CCN1N=C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C2=CC=CC=C21	REAL300018109953	1	46	0.0	-53.37	358.52	10.82	-42.55
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COC1=C(Br)C=CC=C1C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109960	1	41	0.0	-51.36	335.17	10.13	-41.23
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CC1=NC2=CC=C(C[N@H+]3C[C@@H](C(=O)[O-])[C@H](C4CC4)C3)C=C2C=C1	REAL300018109963	0	45	0.0	-63.14	353.93	11.13	-52.01
CC1=NC2=CC=C(C[N@@H+]3C[C@@H](C(=O)[O-])[C@H](C4CC4)C3)C=C2C=C1	REAL300018109963	1	45	0.0	-57.83	354.93	11.16	-46.67
CC(C[N@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1)C1=CC=CC(Cl)=C1	REAL300018109964	0	43	0.0	-58.19	342.65	11.91	-46.28
CC(C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1)C1=CC=CC(Cl)=C1	REAL300018109964	1	43	0.0	-49.45	347.20	11.98	-37.47
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CC1=CC(C(F)(F)F)=CC=C1C[N@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109966	0	43	0.0	-54.67	347.91	11.91	-42.76
CC1=CC(C(F)(F)F)=CC=C1C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109966	1	43	0.0	-55.00	347.90	11.86	-43.14
COC1=CC=C2N=C(C[N@H+]3C[C@@H](C(=O)[O-])[C@H](C4CC4)C3)SC2=C1	REAL300018109967	0	43	0.0	-55.35	353.72	9.00	-46.35
COC1=CC=C2N=C(C[N@@H+]3C[C@@H](C(=O)[O-])[C@H](C4CC4)C3)SC2=C1	REAL300018109967	1	43	0.0	-53.07	355.63	9.08	-43.99
CCC1=CC=CC(Cl)=C1C[N@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109968	0	43	0.0	-49.83	336.99	11.72	-38.11
CCC1=CC=CC(Cl)=C1C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109968	1	43	0.0	-43.65	333.15	11.75	-31.90
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CCN(C)C1=CC=C(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=N1	REAL300018109970	0	47	0.0	-55.46	362.04	10.96	-44.50
CCN(C)C1=CC=C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=N1	REAL300018109970	1	47	0.0	-54.83	355.74	10.69	-44.14
COCCN(C)C1=CC=C(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=N1	REAL300018109971	0	51	0.0	-56.44	393.42	10.15	-46.29
COCCN(C)C1=CC=C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=N1	REAL300018109971	1	51	0.0	-53.51	394.33	10.38	-43.13
CC(C)N(C)C1=CC=C(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=N1	REAL300018109972	0	50	0.0	-55.33	378.26	11.49	-43.84
CC(C)N(C)C1=CC=C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=N1	REAL300018109972	1	50	0.0	-54.70	371.35	11.15	-43.55
O=C([O-])[C@@H]1C[N@H+](CC2=CC=C(OCC3CC3)C=C2)C[C@H]1C1CC1	REAL300018109973	0	48	0.0	-52.20	369.00	11.77	-40.43
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O=C([O-])[C@@H]1C[N@H+](CC2=NC=CN2C2=CC=CC=C2)C[C@H]1C1CC1	REAL300018109974	0	44	0.0	-49.57	344.27	11.36	-38.21
O=C([O-])[C@@H]1C[N@@H+](CC2=NC=CN2C2=CC=CC=C2)C[C@H]1C1CC1	REAL300018109974	1	44	0.0	-48.04	350.69	11.76	-36.28
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O=C([O-])[C@@H]1C[N@@H+](CC2=NNC=C2C2=CC=CC=C2)C[C@H]1C1CC1	REAL300018109975	1	44	0.0	-46.70	351.74	10.17	-36.53
O=C([O-])[C@@H]1C[N@H+](CC2=C(C3=CC=CC=C3)C=NN2)C[C@H]1C1CC1	REAL300018109975	1	44	0.0	-50.54	345.50	9.93	-40.61
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O=C([O-])[C@@H]1C[N@H+](CC2=CC=C(Cl)C(Br)=C2)C[C@H]1C1CC1	REAL300018109976	0	37	0.0	-57.45	327.89	11.24	-46.21
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=C(Cl)C(Br)=C2)C[C@H]1C1CC1	REAL300018109976	1	37	0.0	-56.53	321.14	11.06	-45.47
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COC1=CC(Br)=C(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=C1O	REAL300018109979	0	42	0.0	-47.93	343.39	7.72	-40.21
COC1=CC(Br)=C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=C1O	REAL300018109979	1	42	0.0	-52.26	349.87	7.98	-44.28
CC(C)SC1=CC(Br)=CC=C1C[N@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109980	0	47	0.0	-48.02	387.22	13.13	-34.89
CC(C)SC1=CC(Br)=CC=C1C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109980	1	47	0.0	-48.83	388.75	13.20	-35.63
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COC1=CC(C2=CC=CC=C2)=CC=C1C[N@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109982	0	51	0.0	-50.19	394.79	12.98	-37.21
COC1=CC(C2=CC=CC=C2)=CC=C1C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109982	1	51	0.0	-48.46	388.86	13.16	-35.30
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O=C([O-])[C@@H]1C[N@@H+](CC2=CC=C(SC(F)F)C=C2)C[C@H]1C1CC1	REAL300018109983	1	41	0.0	-53.73	333.67	11.19	-42.54
COC1=CC(C)=C(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C(C)=N1	REAL300018109984	0	46	0.0	-56.81	344.41	7.61	-49.20
COC1=CC(C)=C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C(C)=N1	REAL300018109984	1	46	0.0	-57.04	341.98	7.67	-49.37
O=C([O-])[C@@H]1C[N@H+](CC2=CC=C(SC3=CC=CC=N3)O2)C[C@H]1C1CC1	REAL300018109985	0	44	0.0	-54.77	368.59	11.39	-43.38
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=C(SC3=CC=CC=N3)O2)C[C@H]1C1CC1	REAL300018109985	1	44	0.0	-57.39	368.00	11.37	-46.02
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CC(C)(C)C1=CC=C(CC[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=C1	REAL300018109987	0	52	0.0	-50.62	384.47	13.14	-37.48
CC(C)(C)C1=CC=C(CC[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=C1	REAL300018109987	1	52	0.0	-46.19	390.64	13.34	-32.85
CCOC1=C(Cl)C=CC=C1C[N@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109988	0	44	0.0	-46.28	354.50	10.91	-35.37
CCOC1=C(Cl)C=CC=C1C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109988	1	44	0.0	-52.08	352.77	11.22	-40.86
CN1N=CC(Br)=C1C[N@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109989	0	37	0.0	-60.02	308.93	8.14	-51.88
CN1N=CC(Br)=C1C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109989	1	37	0.0	-52.25	311.31	8.21	-44.04
CN1N=CC(Br)=C1CN1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	REAL300018109989	1	36	-1.0	-51.59	304.35	5.48	-46.11
CCOC1=CC=C(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=C1F	REAL300018109990	0	44	0.0	-57.93	349.34	10.47	-47.46
CCOC1=CC=C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C=C1F	REAL300018109990	1	44	0.0	-57.01	349.98	10.48	-46.53
O=C([O-])[C@@H]1C[N@H+](CC2=CN=C(C3=CC=CO3)S2)C[C@H]1C1CC1	REAL300018109991	0	40	0.0	-60.22	340.11	9.33	-50.89
O=C([O-])[C@@H]1C[N@@H+](CC2=CN=C(C3=CC=CO3)S2)C[C@H]1C1CC1	REAL300018109991	1	40	0.0	-57.21	340.94	9.33	-47.88
O=C([O-])[C@@H]1C[N@H+](CC2=CC=NN2C2=CC=CC=C2)C[C@H]1C1CC1	REAL300018109992	0	44	0.0	-54.22	336.19	10.46	-43.76
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=NN2C2=CC=CC=C2)C[C@H]1C1CC1	REAL300018109992	1	44	0.0	-57.65	349.98	11.11	-46.54
CC(C)(C)C1=CN=C(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)S1	REAL300018109993	0	45	0.0	-49.73	357.81	9.93	-39.80
CC(C)(C)C1=CN=C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)S1	REAL300018109993	1	45	0.0	-48.21	359.38	10.02	-38.19
CC1=NN(C)C(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)=C1Br	REAL300018109994	0	40	0.0	-55.61	329.48	8.67	-46.94
CC1=NN(C)C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)=C1Br	REAL300018109994	1	40	0.0	-50.63	333.08	8.82	-41.81
CC1=NN(C)C(CN2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)=C1Br	REAL300018109994	1	39	-1.0	-48.45	310.25	5.62	-42.83
O=C([O-])[C@@H]1C[N@H+](CC2(C3=CC=CC=C3)CCOC2)C[C@H]1C1CC1	REAL300018109995	0	48	0.0	-50.71	348.84	10.67	-40.04
O=C([O-])[C@@H]1C[N@@H+](CC2(C3=CC=CC=C3)CCOC2)C[C@H]1C1CC1	REAL300018109995	1	48	0.0	-52.16	346.92	10.46	-41.70
O=C([O-])[C@@H]1C[N@H+](CC2=CC=C(OCCCCl)C=C2)C[C@H]1C1CC1	REAL300018109996	0	47	0.0	-53.01	375.98	11.62	-41.39
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=C(OCCCCl)C=C2)C[C@H]1C1CC1	REAL300018109996	1	47	0.0	-54.04	373.86	11.57	-42.47
CN1C=C(C2=CC=C(C[N@H+]3C[C@@H](C(=O)[O-])[C@H](C4CC4)C3)C=C2)C=N1	REAL300018109997	0	47	0.0	-54.98	366.07	11.26	-43.72
CN1C=C(C2=CC=C(C[N@@H+]3C[C@@H](C(=O)[O-])[C@H](C4CC4)C3)C=C2)C=N1	REAL300018109997	1	47	0.0	-55.71	363.96	11.22	-44.49
CN(C)C1=CC=C(C[N@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C(C(F)(F)F)=C1	REAL300018109998	0	48	0.0	-42.28	373.95	11.59	-30.69
CN(C)C1=CC=C(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)C(C(F)(F)F)=C1	REAL300018109998	1	48	0.0	-42.31	370.62	11.45	-30.86
CC(C)C(C[N@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1)C1=CC=CC=C1	REAL300018109999	0	49	0.0	-46.17	365.05	12.48	-33.69
CC(C)C(C[N@@H+]1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1)C1=CC=CC=C1	REAL300018109999	1	49	0.0	-49.89	366.84	12.58	-37.31
O=C([O-])[C@@H]1C[N@H+](CC2=CC=NN2C2=CC=C(F)C=C2)C[C@H]1C1CC1	REAL300018110000	0	44	0.0	-57.41	347.77	10.70	-46.71
O=C([O-])[C@@H]1C[N@@H+](CC2=CC=NN2C2=CC=C(F)C=C2)C[C@H]1C1CC1	REAL300018110000	1	44	0.0	-58.53	356.37	11.18	-47.35
CC1=CC=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)C=C1F	REAL300018112759	0	51	0.0	-57.61	382.25	11.78	-45.83
CC1(C)CCCCC1[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112760	0	57	0.0	-53.55	378.78	11.28	-42.27
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC(Cl)=CC=C1[N+](=O)[O-]	REAL300018112762	0	50	0.0	-61.05	392.14	12.14	-48.91
CC(C)=CCCC(C)[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112763	0	57	0.0	-57.59	400.35	11.84	-45.75
CC1(C)CC([NH2+]C(CCC(=O)[O-])CC2CCCCC2)CC(C)(C)C1	REAL300018112764	0	63	0.0	-56.80	413.51	11.90	-44.90
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112765	0	61	0.0	-58.87	443.99	13.23	-45.64
COC1=CC=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)C(Cl)=C1OC	REAL300018112766	0	56	0.0	-61.87	430.33	10.85	-51.02
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=C(C2=CC=CS2)C=C1	REAL300018112767	0	55	0.0	-61.45	423.00	13.68	-47.77
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC2=CC=CC=C2S1	REAL300018112768	0	51	0.0	-52.54	389.01	12.59	-39.95
CC(C)OC1=CC=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)C=C1	REAL300018112769	0	58	0.0	-57.41	425.00	11.93	-45.48
CC(C[NH2+]C(CCC(=O)[O-])CC1CCCCC1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018112770	0	69	0.0	-56.53	488.45	15.44	-41.09
CC1=CC(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)=CC=C1F	REAL300018112771	0	51	0.0	-58.11	378.50	11.73	-46.38
CC1CCC(C)C([NH2+]C(CCC(=O)[O-])CC2CCCCC2)C1	REAL300018112772	0	57	0.0	-52.07	370.10	10.95	-41.12
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=C2NC=CC2=CC=C1	REAL300018112773	0	52	0.0	-52.44	381.67	11.08	-41.36
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CSC([N+](=O)[O-])=C1	REAL300018112774	0	47	0.0	-71.65	375.47	10.86	-60.79
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=CC=C1N1CCOCC1	REAL300018112775	0	61	0.0	-50.04	429.87	10.29	-39.75
CC1CC(C)CC([NH2+]C(CCC(=O)[O-])CC2CCCCC2)C1	REAL300018112776	0	57	0.0	-51.78	387.29	11.68	-40.10
CC(C)CC1=CC=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)C=C1	REAL300018112777	0	60	0.0	-55.21	436.69	13.76	-41.45
CC1=CC=C(C2=CC=CC(C[NH2+]C(CCC(=O)[O-])CC3CCCCC3)=C2)C=C1	REAL300018112778	0	61	0.0	-57.83	451.16	15.15	-42.68
CC1=CC(C)=CC(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)=C1	REAL300018112779	0	54	0.0	-57.15	398.24	12.38	-44.77
COC1=CC=C(Br)C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)=C1	REAL300018112780	0	52	0.0	-53.68	400.60	10.95	-42.73
COC1=CC=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)C=C1[N+](=O)[O-]	REAL300018112781	0	54	0.0	-68.20	411.06	11.80	-56.40
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC(Cl)=CC(Cl)=C1	REAL300018112782	0	48	0.0	-62.62	388.89	12.07	-50.55
CC1=CC=CC(C)=C1C[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112783	0	54	0.0	-56.43	389.10	12.12	-44.31
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)=C1	REAL300018112784	0	61	0.0	-56.89	451.85	15.16	-41.73
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=CC(OC(F)F)=C1	REAL300018112785	0	52	0.0	-56.74	390.74	10.62	-46.12
CCOC1=CC=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)C=C1OCC	REAL300018112786	0	62	0.0	-61.33	457.99	12.11	-49.22
CC(C)C1CCC([NH2+]C(CCC(=O)[O-])CC2CCCCC2)CC1	REAL300018112787	0	60	0.0	-55.45	410.01	12.17	-43.28
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300018112788	0	51	0.0	-66.08	407.43	12.48	-53.60
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=C(F)C=C1Br	REAL300018112789	0	48	0.0	-59.79	378.35	11.67	-48.12
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=C2OC(F)(F)OC2=C1	REAL300018112790	0	51	0.0	-64.32	395.14	10.17	-54.15
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=NC2=CC=CC=C12	REAL300018112791	0	53	0.0	-65.89	392.09	11.33	-54.56
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=CC(OC(F)(F)F)=C1	REAL300018112792	0	52	0.0	-58.39	401.79	10.87	-47.52
CS(=O)(=O)C1=CC=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)C=C1	REAL300018112793	0	54	0.0	-66.51	416.24	8.60	-57.91
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)C=C1	REAL300018112794	0	62	0.0	-57.51	464.00	14.14	-43.37
CC(CCOCC1=CC=CC=C1)[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112795	0	61	0.0	-59.60	442.28	12.16	-47.44
O=C([O-])CCC(CC1CCCCC1)[NH2+]C1CC(C2=CC=C(Cl)C=C2)C1	REAL300018112796	0	55	0.0	-58.26	405.55	13.08	-45.18
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1	REAL300018112797	0	58	0.0	-58.93	446.72	15.01	-43.92
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1	REAL300018112798	0	58	0.0	-59.19	446.73	15.00	-44.19
CC(C)CCCC(C)[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112799	0	59	0.0	-57.40	408.91	11.93	-45.47
COC1=CC=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)C2=CC=CC=C12	REAL300018112800	0	58	0.0	-53.62	417.69	12.45	-41.17
CCC1=CC=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)S1	REAL300018112801	0	51	0.0	-51.27	385.37	11.72	-39.55
CN1C2=CC=CC=C2N=C1C[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112802	0	54	0.0	-56.04	402.21	11.43	-44.61
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=C2OCCC2=C1	REAL300018112803	0	53	0.0	-61.99	391.32	10.90	-51.09
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CSC(Br)=C1	REAL300018112804	0	45	0.0	-60.37	367.08	10.73	-49.64
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=CC=C1OCC1=CC=NC=C1	REAL300018112805	0	61	0.0	-58.20	460.45	12.64	-45.56
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=CC=C1OCC1=CC=CN=C1	REAL300018112806	0	61	0.0	-56.02	460.50	12.61	-43.41
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=C(N2CCCC2)N=C1	REAL300018112807	0	59	0.0	-62.90	429.35	10.97	-51.93
CS(=O)(=O)NC1=CC=CC(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)=C1	REAL300018112808	0	56	0.0	-65.73	425.40	7.74	-57.99
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=C2C=CNC2=CC=C1	REAL300018112809	0	52	0.0	-52.77	381.10	11.02	-41.75
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=C2C=CNC2=C1	REAL300018112810	0	52	0.0	-60.65	386.70	11.10	-49.55
CC1=NN(C)C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)=C1	REAL300018112811	0	51	0.0	-64.76	378.24	9.22	-55.54
CC(CC1=CC=CS1)[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112812	0	51	0.0	-51.97	380.22	11.51	-40.46
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=CC2=C1OC(F)(F)O2	REAL300018112813	0	51	0.0	-64.92	395.24	10.16	-54.76
CC1=CC(F)=CC=C1C[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112814	0	51	0.0	-60.95	376.57	11.76	-49.19
CC1(C)CCC2=CC(C[NH2+]C(CCC(=O)[O-])CC3CCCCC3)=CC=C2O1	REAL300018112815	0	62	0.0	-61.34	446.26	12.89	-48.45
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112816	0	63	0.0	-54.19	434.71	14.01	-40.18
CN(C)C1=CC=CC=C1C[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112817	0	56	0.0	-53.60	407.13	11.05	-42.55
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1	REAL300018112818	0	57	0.0	-58.99	425.01	12.72	-46.27
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1	REAL300018112819	0	57	0.0	-61.08	425.21	12.73	-48.35
C[NH+]1CCN(C2=CC=C(C[NH2+]C(CCC(=O)[O-])CC3CCCCC3)C=C2)CC1	REAL300018112820	0	66	1.0	-91.27	463.59	12.13	-79.14
CN1CCN(C2=CC=C(C[NH2+]C(CCC(=O)[O-])CC3CCCCC3)C=C2)CC1	REAL300018112820	1	65	0.0	-55.52	460.99	9.74	-45.78
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112821	0	64	0.0	-57.21	459.50	8.62	-48.59
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1	REAL300018112822	0	57	0.0	-66.35	437.14	9.58	-56.77
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COC1=CC(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)=CC(C(F)(F)F)=C1	REAL300018112933	0	55	0.0	-57.08	419.71	11.33	-45.75
CC1=NC=CC=C1C[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112934	0	50	0.0	-62.23	366.27	9.81	-52.42
CC(CSC(C)(C)C)[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112935	0	57	0.0	-55.81	407.14	11.52	-44.29
CN(C)C1=NC=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)N1C	REAL300018112936	0	56	0.0	-64.15	413.72	10.13	-54.02
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=NC(C2=CC=CC=C2)=CN1	REAL300018112937	0	55	0.0	-63.42	414.71	11.38	-52.04
CC(C)COC1=CC=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)C=C1	REAL300018112938	0	61	0.0	-57.31	448.50	12.79	-44.52
COCCOC1=CC=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)C=C1	REAL300018112939	0	59	0.0	-59.75	440.52	10.57	-49.18
COCC(CC(C)C)[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112940	0	57	0.0	-49.12	395.61	9.76	-39.36
CC1(C)CCCC(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)C1	REAL300018112941	0	60	0.0	-55.74	406.81	12.23	-43.51
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1	REAL300018112942	0	52	0.0	-62.31	410.82	11.19	-51.12
CC1=CC(N(C)C)=CC=C1C[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112943	0	59	0.0	-55.85	421.66	12.08	-43.77
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=C2CCCC2=C1	REAL300018112944	0	55	0.0	-57.56	400.94	12.97	-44.59
CC1=CC=CC=C1CC(C)[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112945	0	57	0.0	-53.83	406.90	12.83	-41.00
CC1=CC=CC(CC(C)[NH2+]C(CCC(=O)[O-])CC2CCCCC2)=C1	REAL300018112946	0	57	0.0	-60.56	407.30	12.73	-47.83
COC1=CC2=C(C=C1C[NH2+]C(CCC(=O)[O-])CC1CCCCC1)OCO2	REAL300018112947	0	55	0.0	-59.99	409.88	9.08	-50.91
COC1=CC(Cl)=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)C=C1OC	REAL300018112948	0	56	0.0	-58.74	426.22	10.75	-47.99
COC1=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)SC=C1	REAL300018112949	0	49	0.0	-52.61	375.79	9.48	-43.13
CC(C)COC1=CC=CC(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)=C1	REAL300018112950	0	61	0.0	-54.96	448.75	12.80	-42.16
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=C(F)C2=CC=CC=C12	REAL300018112951	0	54	0.0	-55.81	394.89	13.13	-42.68
COC1=CC=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)C=C1CN1C=CC=N1	REAL300018112952	0	62	0.0	-62.17	467.75	12.06	-50.11
O=C([O-])CCC(CC1CCCCC1)[NH2+]CCC1CCOCC1	REAL300018112953	0	55	0.0	-60.02	388.97	9.63	-50.39
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1CCSCC1	REAL300018112954	0	52	0.0	-59.60	376.28	11.14	-48.46
CC(C)COC1=CC=CC=C1C[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112955	0	61	0.0	-54.17	447.32	12.84	-41.33
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1CCCCCC1	REAL300018112956	0	57	0.0	-57.04	388.52	11.79	-45.25
CC1(C)CC2=CC=CC(C[NH2+]C(CCC(=O)[O-])CC3CCCCC3)=C2O1	REAL300018112957	0	59	0.0	-52.73	432.41	12.28	-40.45
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=C(Cl)C=NC=C1Cl	REAL300018112958	0	47	0.0	-53.43	379.10	10.11	-43.32
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=NC2=C(CCCC2)S1	REAL300018112959	0	54	0.0	-49.41	400.00	10.78	-38.63
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=NC=C1Br	REAL300018112960	0	47	0.0	-57.95	366.56	9.88	-48.07
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=NC=C1Cl	REAL300018112961	0	47	0.0	-58.62	362.93	9.78	-48.84
CC(C)(C[NH2+]C(CCC(=O)[O-])CC1CCCCC1)N1CCOCC1	REAL300018112962	0	60	0.0	-57.09	409.27	7.90	-49.19
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC(F)=CC(Br)=C1	REAL300018112963	0	48	0.0	-57.70	379.19	11.72	-45.98
CCC([NH2+]C(CCC(=O)[O-])CC1CCCCC1)C1CCCC1	REAL300018112964	0	57	0.0	-53.31	376.53	11.38	-41.93
CC1=CC(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)=NN1C	REAL300018112965	0	51	0.0	-55.54	373.84	9.21	-46.33
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112966	0	54	0.0	-55.80	406.33	13.16	-42.64
CN1C=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)C(C2=CC=CC=C2)=N1	REAL300018112967	0	58	0.0	-60.90	431.95	12.39	-48.51
CCC1=NC=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)C=N1	REAL300018112968	0	52	0.0	-59.03	384.42	9.62	-49.41
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=CC(N2C=CC=N2)=C1	REAL300018112969	0	55	0.0	-57.00	414.15	12.27	-44.73
CCN1C=NC=C1C[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112970	0	51	0.0	-61.69	372.84	11.19	-50.50
CC1=NC=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)N1C	REAL300018112971	0	51	0.0	-64.08	376.22	10.02	-54.06
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC2=CC=NC=C2C=C1	REAL300018112972	0	53	0.0	-65.85	396.64	11.55	-54.30
CC1=C(Br)SC(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)=C1	REAL300018112973	0	48	0.0	-59.86	387.17	11.50	-48.36
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=CC2=NNC=C21	REAL300018112974	0	51	0.0	-61.39	376.29	9.70	-51.69
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=CC2=CNN=C21	REAL300018112975	0	51	0.0	-57.32	381.95	9.76	-47.56
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CN=C2CCCN12	REAL300018112976	0	52	0.0	-57.86	381.80	10.67	-47.19
CS(=O)(=O)N1CCC([NH2+]C(CCC(=O)[O-])CC2CCCCC2)CC1	REAL300018112977	0	56	0.0	-65.62	401.49	6.57	-59.05
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=C(F)C=N1	REAL300018112978	0	47	0.0	-60.07	357.17	9.33	-50.74
CC1=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)SC=N1	REAL300018112979	0	47	0.0	-59.87	359.19	8.80	-51.07
COC1=CC(F)=CC(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)=C1	REAL300018112980	0	52	0.0	-57.22	387.40	10.40	-46.82
CC(CC1=CN=CC=N1)[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112981	0	52	0.0	-59.12	376.96	8.53	-50.59
CC(C)(C)C1=NC=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)C=N1	REAL300018112982	0	58	0.0	-64.47	426.96	11.04	-53.43
COC1=CC=CC=C1N1CCC([NH2+]C(CCC(=O)[O-])CC2CCCCC2)CC1	REAL300018112983	0	64	0.0	-57.21	447.21	10.79	-46.42
CC1=CC=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)C(Cl)=C1	REAL300018112984	0	51	0.0	-55.83	389.79	12.18	-43.65
COC1=CC=C(OC(F)F)C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)=C1	REAL300018112985	0	56	0.0	-59.27	423.08	9.98	-49.29
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=C(Cl)C=CC=C1OC(F)F	REAL300018112986	0	52	0.0	-52.71	407.39	11.10	-41.61
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1	REAL300018112987	0	50	0.0	-71.04	392.45	12.07	-58.97
O=C([O-])CCC(CC1CCCCC1)[NH2+]CCC1=CC=CC(Cl)=C1	REAL300018112988	0	51	0.0	-62.08	389.71	12.33	-49.75
O=C([O-])CCC(CC1CCCCC1)[NH2+]C1CCCC1C1=CC=CC=C1	REAL300018112989	0	58	0.0	-56.84	402.97	13.03	-43.81
CC1=CC(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)=CC=C1OC1=CC=CN=C1	REAL300018112990	0	61	0.0	-59.81	460.08	12.87	-46.94
CC1=CC=C(C2=NC=C(C[NH2+]C(CCC(=O)[O-])CC3CCCCC3)S2)C=C1	REAL300018112991	0	57	0.0	-61.47	442.10	12.78	-48.69
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC(Cl)=CC2=CC=CN=C21	REAL300018112992	0	53	0.0	-52.31	407.98	12.10	-40.21
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=C(Cl)C=CC2=CC=CN=C21	REAL300018112993	0	53	0.0	-49.22	409.17	11.99	-37.23
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=C(F)C2=CC=CN=C12	REAL300018112994	0	53	0.0	-59.19	401.20	11.62	-47.57
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC(F)=CC2=CC=CN=C21	REAL300018112995	0	53	0.0	-53.05	397.68	11.66	-41.39
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=C(Cl)C2=CC=CN=C12	REAL300018112996	0	53	0.0	-58.33	410.05	12.01	-46.32
CS(=O)C1=CC=C(C[NH2+]C(CCC(=O)[O-])CC2CCCCC2)C=C1	REAL300018112997	0	53	0.0	-65.36	407.75	9.67	-55.69
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl	REAL300018112998	0	50	0.0	-69.56	396.60	12.19	-57.37
CC(C)CCN1C=CC=C1C[NH2+]C(CCC(=O)[O-])CC1CCCCC1	REAL300018112999	0	61	0.0	-57.09	435.84	13.41	-43.68
O=C([O-])CCC(CC1CCCCC1)[NH2+]CC1=CC=C(C2=C(F)C=CC=C2F)O1	REAL300018113000	0	55	0.0	-60.30	430.53	13.13	-47.17
CC([NH2+]C1CC(C)(C)CC(C)(C)C1)C1=NC=C(C(=O)[O-])S1	REAL300018113898	0	47	0.0	-64.30	356.03	8.00	-56.30
CC([NH2+]C1CCC2=CC(Br)=CC=C2C1)C1=NC=C(C(=O)[O-])S1	REAL300018113899	0	39	0.0	-70.53	344.50	8.84	-61.69
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(C)C1=NC=C(C(=O)[O-])S1	REAL300018113900	0	45	0.0	-65.10	373.38	8.83	-56.27
COC1=CC=C(CNC(C)C2=NC=C(C(=O)[O-])S2)C(Cl)=C1OC	REAL300018113901	0	39	-1.0	-49.47	358.58	5.22	-44.25
CC(NCC1=CC=C(C2=CC=CS2)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113902	0	38	-1.0	-49.04	351.06	8.05	-40.99
CC([NH2+]CC1=CC=C(C2=CC=CS2)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113902	1	39	0.0	-69.05	352.13	9.28	-59.77
CC([NH2+]CC1=CC2=CC=CC=C2S1)C1=NC=C(C(=O)[O-])S1	REAL300018113903	0	35	0.0	-67.04	322.16	8.19	-58.85
CC(NCC1=CC2=CC=CC=C2S1)C1=NC=C(C(=O)[O-])S1	REAL300018113903	1	34	-1.0	-49.81	321.08	6.98	-42.83
CC(C)OC1=CC=C(CNC(C)C2=NC=C(C(=O)[O-])S2)C=C1	REAL300018113904	0	41	-1.0	-48.36	352.97	6.29	-42.07
CC(C)OC1=CC=C(C[NH2+]C(C)C2=NC=C(C(=O)[O-])S2)C=C1	REAL300018113904	1	42	0.0	-68.11	354.04	7.51	-60.60
CCCCCCCOC1=CC=C(CNC(C)C2=NC=C(C(=O)[O-])S2)C=C1	REAL300018113905	0	53	-1.0	-48.21	442.54	9.59	-38.62
CCCCCCCOC1=CC=C(C[NH2+]C(C)C2=NC=C(C(=O)[O-])S2)C=C1	REAL300018113905	1	54	0.0	-67.90	443.61	10.81	-57.09
CC(C[NH2+]C(C)C1=NC=C(C(=O)[O-])S1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018113906	0	53	0.0	-65.97	417.74	11.02	-54.95
CC(NCC1=C2NC=CC2=CC=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113907	0	35	-1.0	-49.88	315.05	5.45	-44.43
CC([NH2+]CC1=C2NC=CC2=CC=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113907	1	36	0.0	-67.98	316.13	6.65	-61.33
CC(NCC1=CSC([N+](=O)[O-])=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113908	0	30	-1.0	-49.18	303.63	5.20	-43.98
CC(C)CC1=CC=C(CNC(C)C2=NC=C(C(=O)[O-])S2)C=C1	REAL300018113909	0	43	-1.0	-46.85	364.89	8.13	-38.72
CC(C)CC1=CC=C(C[NH2+]C(C)C2=NC=C(C(=O)[O-])S2)C=C1	REAL300018113909	1	44	0.0	-64.91	365.97	9.35	-55.56
CC1=CC=C(C2=CC=CC(CNC(C)C3=NC=C(C(=O)[O-])S3)=C2)C=C1	REAL300018113910	0	44	-1.0	-47.12	379.19	9.49	-37.63
CC1=CC=C(C2=CC=CC(C[NH2+]C(C)C3=NC=C(C(=O)[O-])S3)=C2)C=C1	REAL300018113910	1	45	0.0	-68.60	380.38	10.74	-57.86
COC1=CC=C(Br)C(CNC(C)C2=NC=C(C(=O)[O-])S2)=C1	REAL300018113911	0	35	-1.0	-49.10	331.41	5.33	-43.77
COC1=CC=C(CNC(C)C2=NC=C(C(=O)[O-])S2)C=C1[N+](=O)[O-]	REAL300018113912	0	37	-1.0	-53.32	339.21	6.18	-47.14
CC(NCC1=CC(Cl)=CC(Cl)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113913	0	31	-1.0	-45.03	317.04	6.42	-38.61
CC([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113913	1	32	0.0	-70.94	318.22	7.67	-63.27
CC1=CC=CC=C1C1=CC=CC(CNC(C)C2=NC=C(C(=O)[O-])S2)=C1	REAL300018113914	0	44	-1.0	-49.35	379.75	9.53	-39.82
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(C)C2=NC=C(C(=O)[O-])S2)=C1	REAL300018113914	1	45	0.0	-67.47	380.82	10.74	-56.73
CC(NCC1=CC=CC(OC(F)F)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113915	0	35	-1.0	-50.69	322.94	5.03	-45.66
CC([NH2+]CC1=CC=CC(OC(F)F)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113915	1	36	0.0	-70.76	324.02	6.24	-64.52
CCOC1=CC=C(CNC(C)C2=NC=C(C(=O)[O-])S2)C=C1OCC	REAL300018113916	0	45	-1.0	-48.85	386.04	6.44	-42.41
CCOC1=CC=C(C[NH2+]C(C)C2=NC=C(C(=O)[O-])S2)C=C1OCC	REAL300018113916	1	46	0.0	-71.99	387.21	7.70	-64.29
CC(NCC1=CC=C(Cl)C(C(F)(F)F)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113917	0	34	-1.0	-50.02	335.58	6.86	-43.16
CC([NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113917	1	35	0.0	-76.01	336.65	8.07	-67.94
CC(NCC1=CC=C(F)C=C1Br)C1=NC=C(C(=O)[O-])S1	REAL300018113918	0	31	-1.0	-49.25	308.34	6.10	-43.15
CC(NCC1=CC=C2OC(F)(F)OC2=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113919	0	34	-1.0	-47.79	323.18	4.51	-43.28
CC([NH2+]CC1=CC=C2OC(F)(F)OC2=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113919	1	35	0.0	-77.70	324.36	5.76	-71.94
CC(NCC1=CC=NC2=CC=CC=C12)C1=NC=C(C(=O)[O-])S1	REAL300018113920	0	36	-1.0	-50.75	320.39	5.70	-45.05
CC([NH2+]CC1=CC=NC2=CC=CC=C12)C1=NC=C(C(=O)[O-])S1	REAL300018113920	1	37	0.0	-73.86	321.22	6.90	-66.96
CC(NCC1=CC=CC(OC(F)(F)F)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113921	0	35	-1.0	-46.26	329.58	5.20	-41.06
CC([NH2+]CC1=CC=CC(OC(F)(F)F)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113921	1	36	0.0	-70.73	330.76	6.45	-64.28
CC(NCC1=CC=C(S(C)(=O)=O)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113922	0	37	-1.0	-56.97	344.38	2.96	-54.01
CC([NH2+]CC1=CC=C(S(C)(=O)=O)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113922	1	38	0.0	-78.89	345.45	4.18	-74.71
COC1=CC=CC=C1C1=CC=C(CNC(C)C2=NC=C(C(=O)[O-])S2)C=C1	REAL300018113923	0	45	-1.0	-50.13	391.91	8.51	-41.62
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C)C2=NC=C(C(=O)[O-])S2)C=C1	REAL300018113923	1	46	0.0	-68.67	392.98	9.72	-58.95
CC(CCOCC1=CC=CC=C1)[NH2+]C(C)C1=NC=C(C(=O)[O-])S1	REAL300018113924	0	45	0.0	-63.48	375.50	8.06	-55.42
CC([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=NC=C(C(=O)[O-])S1	REAL300018113925	0	39	0.0	-67.70	345.05	8.95	-58.75
CC(NCC1=CC=C(C2=CC=C(Cl)C=C2)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113926	0	41	-1.0	-48.24	374.63	9.38	-38.86
CC([NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113926	1	42	0.0	-69.47	375.71	10.60	-58.87
CC(NCC1=CC=CC(C2=CC=C(Cl)C=C2)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113927	0	41	-1.0	-46.42	374.52	9.33	-37.09
CC([NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113927	1	42	0.0	-70.17	375.70	10.58	-59.59
CC(NCC1=CC=C(C2=CC=CC(C(F)(F)F)=C2)O1)C1=NC=C(C(=O)[O-])S1	REAL300018113928	0	41	-1.0	-50.95	382.87	8.29	-42.66
CC(NCC1=NC2=CC=CC=C2N1C)C1=NC=C(C(=O)[O-])S1	REAL300018113929	0	37	-1.0	-51.95	330.00	5.75	-46.20
CC(NCC1=CC=C2OCCC2=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113930	0	36	-1.0	-47.48	319.47	5.25	-42.23
CC([NH2+]CC1=CC=C2OCCC2=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113930	1	37	0.0	-70.06	320.65	6.50	-63.56
CC(NCC1=CSC(Br)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113931	0	28	-1.0	-44.88	295.24	5.08	-39.80
COC1=CC=C(CNC(C)C2=NC=C(C(=O)[O-])S2)C=C1OCC1=CC=CN=C1	REAL300018113932	0	48	-1.0	-54.57	419.04	6.83	-47.74
COC1=CC=C(C[NH2+]C(C)C2=NC=C(C(=O)[O-])S2)C=C1OCC1=CC=CN=C1	REAL300018113932	1	49	0.0	-76.55	420.11	8.05	-68.50
CC(NCC1=CC=C(N2CCCC2)N=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113933	0	42	-1.0	-49.60	357.61	5.35	-44.25
CC([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113933	1	43	0.0	-70.60	358.68	6.56	-64.04
CC(NCC1=CC=CC(NS(C)(=O)=O)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113934	0	39	-1.0	-54.75	357.27	2.16	-52.59
CC([NH2+]CC1=CC=CC(NS(C)(=O)=O)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113934	1	40	0.0	-79.32	358.34	3.37	-75.95
CC([NH2+]CC1=C2C=CNC2=CC=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113935	0	36	0.0	-64.59	315.95	6.68	-57.91
CC(NCC1=C2C=CNC2=CC=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113935	1	35	-1.0	-49.99	314.87	5.45	-44.54
CC(NCC1=CC=C2C=CNC2=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113936	0	35	-1.0	-48.35	314.94	5.44	-42.91
CC([NH2+]CC1=CC=C2C=CNC2=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113936	1	36	0.0	-68.56	316.13	6.68	-61.88
CC(NCC1=CC=CC2=C1OC(F)(F)O2)C1=NC=C(C(=O)[O-])S1	REAL300018113937	0	34	-1.0	-49.40	323.26	4.54	-44.86
CC(NCC1=CC=C2OC(C)(C)CCC2=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113938	0	45	-1.0	-47.79	374.21	7.23	-40.56
CC([NH2+]CC1=CC=C2OC(C)(C)CCC2=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113938	1	46	0.0	-68.52	375.38	8.47	-60.05
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C)C1=NC=C(C(=O)[O-])S1	REAL300018113939	0	47	0.0	-61.23	363.67	9.58	-51.65
CC(NCC1=CC=CC(C2=CC=CN=C2)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113940	0	40	-1.0	-49.64	352.80	7.05	-42.59
CC([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113940	1	41	0.0	-70.58	353.99	8.30	-62.28
CC(NCC1=CC=CC(C2=CC=NC=C2)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113941	0	40	-1.0	-50.48	353.10	7.10	-43.38
CC([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113941	1	41	0.0	-72.26	354.18	8.31	-63.95
CC(NCC1=CC=C(N2CC[NH+](C)CC2)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113942	0	49	0.0	-72.92	395.82	6.53	-66.39
CC([NH2+]CC1=CC=C(N2CC[NH+](C)CC2)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113942	1	50	1.0	-102.40	396.89	7.75	-94.65
CC(NCC1=CC=C(OC2=CN=CC=N2)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113943	0	40	-1.0	-51.05	365.03	3.93	-47.12
CC([NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113943	1	41	0.0	-73.45	366.18	5.15	-68.30
CC([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1=NC=C(C(=O)[O-])S1	REAL300018113944	0	42	0.0	-67.44	344.67	4.50	-62.94
CC([NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1)C1=NC=C(C(=O)[O-])S1	REAL300018113945	0	47	0.0	-63.45	392.81	7.58	-55.87
CC(NC1CC[NH+](CC2=CC=C(Cl)C=C2)CC1)C1=NC=C(C(=O)[O-])S1	REAL300018113945	1	47	0.0	-76.92	396.58	8.91	-68.01
CC([NH2+]C1CCN(CC2=CC=CC=C2Cl)CC1)C1=NC=C(C(=O)[O-])S1	REAL300018113946	0	47	0.0	-62.61	391.24	7.52	-55.09
CC(NC1CC[NH+](CC2=CC=CC=C2Cl)CC1)C1=NC=C(C(=O)[O-])S1	REAL300018113946	1	47	0.0	-61.99	393.90	9.01	-52.98
CC([NH2+]C1CCN(CC2=CC=CC=N2)CC1)C1=NC=C(C(=O)[O-])S1	REAL300018113947	0	46	0.0	-64.95	372.37	5.39	-59.56
CC(NC1CC[NH+](CC2=CC=CC=N2)CC1)C1=NC=C(C(=O)[O-])S1	REAL300018113947	1	46	0.0	-65.16	375.56	7.09	-58.07
CC(NCC1=CN(C2=CC=C(F)C=C2)N=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113948	0	38	-1.0	-49.55	348.82	6.68	-42.87
CC(NCC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113949	0	38	-1.0	-49.19	359.14	7.14	-42.05
CC(NCC1=CN(C(C)(C)C)N=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113950	0	40	-1.0	-48.07	346.34	5.22	-42.85
CC1=CC(CNC(C)C2=NC=C(C(=O)[O-])S2)=CC(C)=C1OCC1=CC=CC=N1	REAL300018113951	0	50	-1.0	-48.59	429.41	8.50	-40.09
CC1=CC(C[NH2+]C(C)C2=NC=C(C(=O)[O-])S2)=CC(C)=C1OCC1=CC=CC=N1	REAL300018113951	1	51	0.0	-70.84	432.90	9.86	-60.98
CC(NCC1=CC=C(OCC(F)(F)F)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113952	0	38	-1.0	-50.07	354.62	6.13	-43.94
CC([NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113952	1	39	0.0	-71.65	355.70	7.34	-64.31
CC(NCC1=CC=C(OCC[NH+]2CCCC2)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113953	0	51	0.0	-70.71	417.21	8.23	-62.48
CC([NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113953	1	52	1.0	-102.26	418.28	9.44	-92.82
CC(NCC1=CC=C(C2=CC=CC(Cl)=C2)S1)C1=NC=C(C(=O)[O-])S1	REAL300018113954	0	38	-1.0	-50.38	368.27	8.73	-41.65
CC([NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1)C1=NC=C(C(=O)[O-])S1	REAL300018113954	1	39	0.0	-67.84	369.35	9.93	-57.91
COC1=CC(CNC(C)C2=NC=C(C(=O)[O-])S2)=CC=C1OCC(F)(F)F	REAL300018113955	0	42	-1.0	-50.02	383.76	5.98	-44.04
COC1=CC(C[NH2+]C(C)C2=NC=C(C(=O)[O-])S2)=CC=C1OCC(F)(F)F	REAL300018113955	1	43	0.0	-75.65	384.93	7.24	-68.41
CC(NCC1=CN=C(N2CCCC2)N=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113956	0	41	-1.0	-52.00	352.71	5.32	-46.68
CC(NCC1=CC=C(OCC2=CC=NC=C2)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113957	0	44	-1.0	-51.02	389.84	6.97	-44.05
CC([NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113957	1	45	0.0	-71.85	390.92	8.18	-63.67
CC(NCC1=CC=CC(OCC2=CC=CC=N2)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113958	0	44	-1.0	-49.32	387.61	7.00	-42.32
CC([NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113958	1	45	0.0	-69.98	388.79	8.25	-61.73
CC(NCC1=CC=C(OCC[NH+](C)C)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113959	0	47	0.0	-72.29	391.93	7.11	-65.18
CC([NH2+]CC1=CC=C(OCC[NH+](C)C)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113959	1	48	1.0	-103.22	393.00	8.34	-94.88
CC(NCC1=CC(Br)=C2OCCOC2=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113960	0	37	-1.0	-50.96	348.54	5.26	-45.70
CC([NH2+]CC1=CC(Br)=C2OCCOC2=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113960	1	38	0.0	-72.44	349.61	6.48	-65.96
CC(NCC1=CC=C(N2C=CC(C(F)(F)F)=N2)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113961	0	41	-1.0	-54.07	383.21	7.61	-46.46
CC([NH2+]CC1=CC=C(N2C=CC(C(F)(F)F)=N2)C=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113961	1	42	0.0	-77.32	384.29	8.82	-68.50
COCCOC1=CC=CC(CNC(C)C2=NC=C(C(=O)[O-])S2)=C1	REAL300018113962	0	42	-1.0	-49.44	368.56	4.91	-44.53
COCCOC1=CC=CC(C[NH2+]C(C)C2=NC=C(C(=O)[O-])S2)=C1	REAL300018113962	1	43	0.0	-67.86	369.74	6.16	-61.70
COC1=CC=C(CNC(C)C2=NC=C(C(=O)[O-])S2)C=C1Cl	REAL300018113963	0	35	-1.0	-47.20	329.11	5.25	-41.95
COC1=CC=C(C[NH2+]C(C)C2=NC=C(C(=O)[O-])S2)C=C1Cl	REAL300018113963	1	36	0.0	-71.56	330.29	6.51	-65.05
CC(NCC1=CC2=CC(Br)=CC=C2OC1)C1=NC=C(C(=O)[O-])S1	REAL300018113964	0	37	-1.0	-49.26	351.07	6.55	-42.71
CC([NH2+]CC1=CC2=CC(Br)=CC=C2OC1)C1=NC=C(C(=O)[O-])S1	REAL300018113964	1	38	0.0	-71.21	352.10	7.78	-63.43
CC(NCC1=CC2=CC(Cl)=CC(Cl)=C2OC1)C1=NC=C(C(=O)[O-])S1	REAL300018113965	0	37	-1.0	-48.97	362.59	6.98	-41.99
CC([NH2+]CC1=CC2=CC(Cl)=CC(Cl)=C2OC1)C1=NC=C(C(=O)[O-])S1	REAL300018113965	1	38	0.0	-73.64	363.66	8.21	-65.43
CC(NCC1=CSC(C2=CC=CC=N2)=N1)C1=NC=C(C(=O)[O-])S1	REAL300018113966	0	36	-1.0	-57.64	343.96	4.36	-53.28
COC1=NC=C(Br)C=C1CNC(C)C1=NC=C(C(=O)[O-])S1	REAL300018113967	0	34	-1.0	-46.41	330.95	2.74	-43.67
CC(NCC1=CC=C(Br)C=N1)C1=NC=C(C(=O)[O-])S1	REAL300018113968	0	30	-1.0	-50.13	299.99	4.22	-45.91
CC(NCC1=CN=C(N2CCOCC2)S1)C1=NC=C(C(=O)[O-])S1	REAL300018113969	0	40	-1.0	-50.15	357.38	2.75	-47.40
CC([NH2+]CC1=CC=CC2=NC=CC=C12)C1=NC=C(C(=O)[O-])S1	REAL300018113970	0	37	0.0	-73.41	320.87	6.91	-66.50
CC(NCC1=CC=CC2=NC=CC=C12)C1=NC=C(C(=O)[O-])S1	REAL300018113970	1	36	-1.0	-50.75	320.09	5.69	-45.06
CC(NCC1=CC=CC(OCC(F)(F)F)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113971	0	38	-1.0	-51.38	354.62	6.14	-45.24
CC([NH2+]CC1=CC=CC(OCC(F)(F)F)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113971	1	39	0.0	-69.37	355.69	7.35	-62.02
CC(NCC1=CC=CC2=C1OCCO2)C1=NC=C(C(=O)[O-])S1	REAL300018113972	0	37	-1.0	-49.41	326.78	4.65	-44.76
CC(NCC1=CC=CC2=C1OCCCO2)C1=NC=C(C(=O)[O-])S1	REAL300018113973	0	40	-1.0	-50.58	345.49	5.40	-45.18
CC([NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)C1=NC=C(C(=O)[O-])S1	REAL300018113974	0	39	0.0	-66.40	345.06	8.95	-57.45
CC([NH2+]C1CC(C2=CC=CC(Br)=C2)C1)C1=NC=C(C(=O)[O-])S1	REAL300018113975	0	39	0.0	-66.36	349.63	9.06	-57.30
CC([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C1=NC=C(C(=O)[O-])S1	REAL300018113976	0	39	0.0	-65.66	341.17	8.87	-56.79
CC(NCC1=CN=C(C2=CC=CC=C2)N=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113977	0	39	-1.0	-52.45	352.86	6.73	-45.72
CC(NCC1=CN=C(N2CCOCC2)N=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113978	0	42	-1.0	-52.02	361.84	3.81	-48.21
CCCOC1=CC=CC(CNC(C)C2=NC=C(C(=O)[O-])S2)=C1	REAL300018113979	0	41	-1.0	-47.24	356.43	6.43	-40.81
CCCOC1=CC=CC(C[NH2+]C(C)C2=NC=C(C(=O)[O-])S2)=C1	REAL300018113979	1	42	0.0	-66.52	357.62	7.69	-58.83
C#CCCOC1=CC=C(CNC(C)C2=NC=C(C(=O)[O-])S2)C=C1	REAL300018113980	0	40	-1.0	-49.08	362.33	6.99	-42.09
C#CCCOC1=CC=C(C[NH2+]C(C)C2=NC=C(C(=O)[O-])S2)C=C1	REAL300018113980	1	41	0.0	-69.02	363.40	8.21	-60.81
CC(NCC1=CC(C2=CC=CC=C2)=CS1)C1=NC=C(C(=O)[O-])S1	REAL300018113981	0	38	-1.0	-48.65	349.74	8.02	-40.63
CC([NH2+]CC1=CC(C2=CC=CC=C2)=CS1)C1=NC=C(C(=O)[O-])S1	REAL300018113981	1	39	0.0	-67.18	350.82	9.23	-57.95
CC(NCC1=CC=C(F)C(C2=CC=CS2)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113982	0	38	-1.0	-47.37	360.29	8.17	-39.20
CC([NH2+]CC1=CC=C(F)C(C2=CC=CS2)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113982	1	39	0.0	-72.68	361.47	9.43	-63.25
CC1=C2C=C(CNC(C)C3=NC=C(C(=O)[O-])S3)C=NC2=NN1	REAL300018113983	0	36	-1.0	-56.82	326.65	3.92	-52.90
CC1=C2C=C(C[NH2+]C(C)C3=NC=C(C(=O)[O-])S3)C=NC2=NN1	REAL300018113983	1	37	0.0	-81.69	327.83	5.18	-76.51
CC(NCC1=CC=CC(OC2CCCC2)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113984	0	45	-1.0	-47.26	377.67	7.60	-39.66
CC([NH2+]CC1=CC=CC(OC2CCCC2)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113984	1	46	0.0	-66.12	379.49	8.88	-57.24
CC(NCC1=CN=C2C=CC=CN12)C1=NC=C(C(=O)[O-])S1	REAL300018113985	0	34	-1.0	-52.03	310.54	5.88	-46.15
CC([NH2+]CC1=CN=C2C=CC=CN12)C1=NC=C(C(=O)[O-])S1	REAL300018113985	1	35	0.0	-73.16	311.62	7.09	-66.07
CC(NCC1=CN=C(N(C)C)S1)C1=NC=C(C(=O)[O-])S1	REAL300018113986	0	35	-1.0	-50.33	325.31	4.36	-45.97
CC([NH2+]CC1=CN=C(N(C)C)S1)C1=NC=C(C(=O)[O-])S1	REAL300018113986	1	36	0.0	-66.61	326.39	5.58	-61.03
CC(C)OC1=CC=CC(CNC(C)C2=NC=C(C(=O)[O-])S2)=C1	REAL300018113987	0	41	-1.0	-46.16	352.85	6.26	-39.90
CC(C)OC1=CC=CC(C[NH2+]C(C)C2=NC=C(C(=O)[O-])S2)=C1	REAL300018113987	1	42	0.0	-66.37	354.03	7.51	-58.86
CC1=CC=C(C2=NC(CNC(C)C3=NC=C(C(=O)[O-])S3)=CS2)C=C1	REAL300018113988	0	40	-1.0	-49.26	369.84	6.86	-42.40
CC(C)C1=NC(CNC(C)C2=NC=C(C(=O)[O-])S2)=CS1	REAL300018113989	0	36	-1.0	-47.67	331.35	4.44	-43.23
CC(NCC1=CSC(C2CC2)=N1)C1=NC=C(C(=O)[O-])S1	REAL300018113990	0	34	-1.0	-50.80	320.14	4.67	-46.13
CC(NCC1=CC=CC(OCC2=CC=CC=C2F)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113991	0	45	-1.0	-48.12	398.56	8.84	-39.28
CC([NH2+]CC1=CC=CC(OCC2=CC=CC=C2F)=C1)C1=NC=C(C(=O)[O-])S1	REAL300018113991	1	46	0.0	-68.95	399.75	10.11	-58.84
CC(NCC1=CSC(COC2=CC=CC=C2)=N1)C1=NC=C(C(=O)[O-])S1	REAL300018113992	0	41	-1.0	-51.58	380.02	5.71	-45.87
CC(CCC1=CC=CC(F)=C1)[NH2+]C(C)C1=NC=C(C(=O)[O-])S1	REAL300018113993	0	41	0.0	-66.48	342.60	8.51	-57.97
CC1=CC=CC(CCC(C)[NH2+]C(C)C2=NC=C(C(=O)[O-])S2)=C1	REAL300018113994	0	44	0.0	-63.50	362.88	9.44	-54.06
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]C(C)C1=NC=C(C(=O)[O-])S1	REAL300018113995	0	44	0.0	-66.47	380.53	9.79	-56.68
CC1=CC=C(CCC(C)[NH2+]C(C)C2=NC=C(C(=O)[O-])S2)C=C1	REAL300018113996	0	44	0.0	-64.54	364.51	9.50	-55.04
CC([NH2+]C1CCN(CC2=C(F)C=CC=C2Cl)CC1)C1=NC=C(C(=O)[O-])S1	REAL300018113997	0	47	0.0	-61.51	392.95	7.42	-54.09
CC([NH2+]C1CCN(C(C)C2=CC=CC=C2)C1)C1=NC=C(C(=O)[O-])S1	REAL300018113998	0	47	0.0	-65.37	380.93	7.29	-58.08
CC(NC1CC[N@@H+](C(C)C2=CC=CC=C2)C1)C1=NC=C(C(=O)[O-])S1	REAL300018113998	1	47	0.0	-68.30	377.04	8.32	-59.98
CC(NC1CC[N@H+](C(C)C2=CC=CC=C2)C1)C1=NC=C(C(=O)[O-])S1	REAL300018113998	1	47	0.0	-68.82	378.57	8.32	-60.50
CC(NC1CC[NH+](CC2CC2)CC1)C1=NC=C(C(=O)[O-])S1	REAL300018113999	0	44	0.0	-68.89	354.35	7.03	-61.86
CC1=CC=C(OCC2=NC(CNC(C)C3=NC=C(C(=O)[O-])S3)=CS2)C=C1	REAL300018114000	0	44	-1.0	-54.68	401.53	6.42	-48.26
CC1(C)CC([NH2+]C(CC2CCCOC2)C(=O)[O-])CC(C)(C)C1	REAL300018120315	0	55	0.0	-39.50	378.12	8.57	-30.93
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCC2=CC(Br)=CC=C2C1	REAL300018120316	0	47	0.0	-34.63	364.57	9.51	-25.12
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120317	0	53	0.0	-35.69	392.24	9.51	-26.18
COC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C(Cl)=C1OC	REAL300018120318	0	48	0.0	-35.66	379.29	7.11	-28.55
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(C2=CC=CS2)C=C1	REAL300018120319	0	47	0.0	-38.87	375.96	9.91	-28.96
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=CC=CC=C2S1	REAL300018120320	0	43	0.0	-29.67	345.61	8.98	-20.69
CC(C)OC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120321	0	50	0.0	-38.56	379.52	8.23	-30.33
CCCCCCCOC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120322	0	62	0.0	-37.02	464.57	11.36	-25.66
CC(C[NH2+]C(CC1CCCOC1)C(=O)[O-])CC1=CC=C(C(C)(C)C)C=C1	REAL300018120323	0	61	0.0	-38.63	441.52	11.66	-26.97
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=C2NC=CC2=CC=C1	REAL300018120324	0	44	0.0	-29.33	337.67	7.42	-21.91
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CSC([N+](=O)[O-])=C1	REAL300018120325	0	39	0.0	-42.58	328.27	7.25	-35.33
CC(C)CC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120326	0	52	0.0	-35.76	386.86	9.90	-25.86
CC1=CC=C(C2=CC=CC(C[NH2+]C(CC3CCCOC3)C(=O)[O-])=C2)C=C1	REAL300018120327	0	53	0.0	-40.04	404.23	11.38	-28.66
COC1=CC=C(Br)C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120328	0	44	0.0	-28.58	347.84	7.17	-21.41
COC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300018120329	0	46	0.0	-52.13	360.22	7.92	-44.21
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC(Cl)=CC(Cl)=C1	REAL300018120330	0	40	0.0	-31.77	340.37	8.41	-23.36
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120331	0	53	0.0	-37.95	404.67	11.37	-26.58
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC(OC(F)F)=C1	REAL300018120332	0	44	0.0	-37.71	343.96	6.77	-30.94
CCOC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1OCC	REAL300018120333	0	54	0.0	-39.23	408.17	8.25	-30.98
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300018120334	0	43	0.0	-37.48	356.59	8.60	-28.88
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(F)C=C1Br	REAL300018120335	0	40	0.0	-25.61	330.04	8.10	-17.51
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C2OC(F)(F)OC2=C1	REAL300018120336	0	43	0.0	-46.24	348.21	6.40	-39.84
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC(OC(F)(F)F)=C1	REAL300018120337	0	44	0.0	-35.62	350.70	6.98	-28.64
CS(=O)(=O)C1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120338	0	46	0.0	-45.26	366.41	4.74	-40.52
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120339	0	54	0.0	-39.56	413.92	10.28	-29.28
CC(CCOCC1=CC=CC=C1)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120340	0	53	0.0	-37.75	396.58	8.62	-29.13
O=C([O-])C(CC1CCCOC1)[NH2+]C1CC(C2=CC=C(Cl)C=C2)C1	REAL300018120341	0	47	0.0	-35.16	369.02	9.73	-25.43
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1	REAL300018120342	0	50	0.0	-32.87	397.84	11.34	-21.53
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1	REAL300018120343	0	50	0.0	-37.75	395.64	11.11	-26.64
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(C2=CC=CC(C(F)(F)F)=C2)O1	REAL300018120344	0	50	0.0	-30.88	406.20	10.30	-20.58
O=C([O-])C(CC1CCCOC1)NCC1=CC=C(C2=CC=CC(C(F)(F)F)=C2)O1	REAL300018120344	1	49	-1.0	-50.37	404.74	10.50	-39.87
CN1C2=CC=CC=C2N=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120345	0	46	0.0	-45.91	355.03	7.64	-38.27
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C2OCCC2=C1	REAL300018120346	0	45	0.0	-38.04	340.59	7.03	-31.01
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(N2CCCC2)N=C1	REAL300018120347	0	51	0.0	-41.34	382.53	7.20	-34.14
CS(=O)(=O)NC1=CC=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120348	0	48	0.0	-45.27	379.29	3.94	-41.33
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=C2C=CNC2=CC=C1	REAL300018120349	0	44	0.0	-36.39	335.81	7.21	-29.18
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C2C=CNC2=C1	REAL300018120350	0	44	0.0	-39.05	337.08	7.24	-31.81
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC2=C1OC(F)(F)O2	REAL300018120351	0	43	0.0	-40.14	347.79	6.54	-33.60
CC1(C)CCC2=CC(C[NH2+]C(CC3CCCOC3)C(=O)[O-])=CC=C2O1	REAL300018120352	0	54	0.0	-36.13	395.32	9.01	-27.12
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120353	0	55	0.0	-36.57	378.77	10.05	-26.52
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1	REAL300018120354	0	49	0.0	-37.56	373.92	8.83	-28.73
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1	REAL300018120355	0	49	0.0	-35.50	377.65	9.10	-26.40
C[NH+]1CCN(C2=CC=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])C=C2)CC1	REAL300018120356	0	58	1.0	-70.30	420.34	8.53	-61.77
CN1CCN(C2=CC=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])C=C2)CC1	REAL300018120356	1	57	0.0	-31.98	417.45	6.15	-25.83
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1	REAL300018120357	0	49	0.0	-36.21	389.56	5.94	-30.27
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCN(C2=CN=CC=N2)CC1	REAL300018120358	0	50	0.0	-37.12	367.24	5.24	-31.88
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1	REAL300018120359	0	55	0.0	-37.64	414.38	8.28	-29.36
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCN(CC2=CC=CC=N2)CC1	REAL300018120360	0	54	0.0	-39.38	395.16	5.82	-33.56
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1	REAL300018120361	0	47	0.0	-38.34	369.94	8.47	-29.87
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1	REAL300018120362	0	47	0.0	-40.27	384.17	9.03	-31.24
CC(C)(C)N1C=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=N1	REAL300018120363	0	49	0.0	-37.80	371.37	7.11	-30.69
CC1=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CC(C)=C1OCC1=CC=CC=N1	REAL300018120364	0	59	0.0	-33.91	455.03	10.60	-23.31
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(OCC(F)(F)F)C=C1	REAL300018120365	0	47	0.0	-39.18	376.65	7.90	-31.28
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300018120366	0	60	1.0	-71.16	437.51	10.18	-60.98
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1	REAL300018120367	0	47	0.0	-29.84	391.48	10.69	-19.15
COC1=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CC=C1OCC(F)(F)F	REAL300018120368	0	51	0.0	-41.51	405.89	7.79	-33.72
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CN=C(N2CCCC2)N=C1	REAL300018120369	0	50	0.0	-35.45	377.25	7.32	-28.13
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1	REAL300018120370	0	53	0.0	-36.08	413.05	8.92	-27.16
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1	REAL300018120371	0	53	0.0	-37.57	408.73	8.78	-28.79
C[NH+](C)CCOC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120372	0	56	1.0	-71.30	413.95	8.89	-62.41
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(N2C=CC(C(F)(F)F)=N2)C=C1	REAL300018120373	0	50	0.0	-42.82	408.12	9.46	-33.36
COCCOC1=CC=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120374	0	51	0.0	-36.26	389.68	6.69	-29.57
COC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1Cl	REAL300018120375	0	44	0.0	-38.79	354.13	7.15	-31.64
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=CC(Br)=CC=C2OC1	REAL300018120376	0	46	0.0	-39.34	375.94	8.41	-30.93
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=CC(Cl)=CC(Cl)=C2OC1	REAL300018120377	0	46	0.0	-39.79	384.61	8.77	-31.02
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CSC(C2=CC=CC=N2)=N1	REAL300018120378	0	45	0.0	-45.92	364.96	6.11	-39.81
COC1=NC=C(Br)C=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120379	0	43	0.0	-38.91	355.68	4.67	-34.24
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(Br)C=N1	REAL300018120380	0	39	0.0	-33.71	324.91	6.06	-27.65
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CN=C(N2CCOCC2)S1	REAL300018120381	0	49	0.0	-32.65	381.91	4.76	-27.89
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC2=NC=CC=C12	REAL300018120382	0	45	0.0	-32.54	344.33	7.70	-24.84
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC(OCC(F)(F)F)=C1	REAL300018120383	0	47	0.0	-37.43	376.65	7.90	-29.53
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC2=C1OCCO2	REAL300018120384	0	46	0.0	-32.84	349.83	6.61	-26.23
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC2=C1OCCCO2	REAL300018120385	0	49	0.0	-35.61	366.72	7.42	-28.19
O=C([O-])C(CC1CCCOC1)[NH2+]C1CC(C2=CC=CC(Cl)=C2)C1	REAL300018120386	0	47	0.0	-40.71	364.45	9.41	-31.30
O=C([O-])C(CC1CCCOC1)[NH2+]C1CC(C2=CC=CC=C2Cl)C1	REAL300018120387	0	47	0.0	-32.58	358.79	9.67	-22.91
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1	REAL300018120388	0	48	0.0	-42.85	377.76	8.58	-34.27
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CN=C(N2CCOCC2)N=C1	REAL300018120389	0	51	0.0	-42.90	386.76	5.67	-37.23
CCCOC1=CC=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120390	0	50	0.0	-36.54	381.47	8.32	-28.22
C#CCCOC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120391	0	49	0.0	-39.94	387.24	8.85	-31.09
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC(C2=CC=CC=C2)=CS1	REAL300018120392	0	47	0.0	-31.85	372.95	9.99	-21.86
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(F)C(C2=CC=CS2)=C1	REAL300018120393	0	47	0.0	-43.15	385.31	10.08	-33.07
CC1=C2C=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])C=NC2=NN1	REAL300018120394	0	45	0.0	-52.10	351.67	5.82	-46.28
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC(OC2CCCC2)=C1	REAL300018120395	0	54	0.0	-36.37	403.42	9.53	-26.84
CN(C)C1=NC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])S1	REAL300018120396	0	44	0.0	-32.02	349.84	6.36	-25.66
CC(C)OC1=CC=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120397	0	50	0.0	-34.28	374.54	8.08	-26.20
CC1=CC=C(C2=NC(CNC(CC3CCCOC3)C(=O)[O-])=CS2)C=C1	REAL300018120398	0	48	-1.0	-59.57	391.94	7.64	-51.93
CC1=CC=C(C2=NC(C[NH2+]C(CC3CCCOC3)C(=O)[O-])=CS2)C=C1	REAL300018120398	1	49	0.0	-40.05	390.95	8.65	-31.40
CC(C)C1=NC(CNC(CC2CCCOC2)C(=O)[O-])=CS1	REAL300018120399	0	44	-1.0	-46.04	356.98	5.44	-40.60
CC(C)C1=NC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CS1	REAL300018120399	1	45	0.0	-38.71	352.47	6.23	-32.48
O=C([O-])C(CC1CCCOC1)NCC1=CSC(C2CC2)=N1	REAL300018120400	0	42	-1.0	-45.98	345.52	5.69	-40.29
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CSC(C2CC2)=N1	REAL300018120400	1	43	0.0	-26.84	343.35	6.63	-20.21
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC(OCC2=CC=CC=C2F)=C1	REAL300018120401	0	54	0.0	-38.84	423.60	10.74	-28.10
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CSC(COC2=CC=CC=C2)=N1	REAL300018120402	0	50	0.0	-41.85	401.13	7.50	-34.35
CC(CCC1=CC=CC(F)=C1)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120403	0	49	0.0	-34.00	364.97	9.72	-24.28
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120404	0	52	0.0	-41.57	401.29	10.33	-31.24
CC1=CC=C(CCC(C)[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120405	0	52	0.0	-37.96	383.96	10.01	-27.95
CC(C1=CC=CC=C1)N1CCC([NH2+]C(CC2CCCOC2)C(=O)[O-])C1	REAL300018120406	0	55	0.0	-40.48	403.55	8.05	-32.43
CC1=CC=C(OCC2=NC(C[NH2+]C(CC3CCCOC3)C(=O)[O-])=CS2)C=C1	REAL300018120407	0	53	0.0	-44.24	426.45	8.27	-35.97
CC(C)=CCOC1=CC=C(CCC(C)[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120408	0	63	0.0	-40.33	466.15	11.59	-28.74
CC(C)(C)C1=NC(CNC(CC2CCCOC2)C(=O)[O-])=CS1	REAL300018120409	0	47	-1.0	-49.16	373.45	7.14	-42.02
CC(C)(C)C1=NC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CS1	REAL300018120409	1	48	0.0	-38.45	371.40	6.74	-31.71
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CSC(C2=CSC=C2)=N1	REAL300018120410	0	43	0.0	-42.11	364.49	7.02	-35.09
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(C2=CC=CC(F)=C2)S1	REAL300018120411	0	47	0.0	-30.38	381.16	10.25	-20.13
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCN(C2=CC=C(F)C=C2F)CC1	REAL300018120412	0	52	0.0	-31.99	391.64	8.10	-23.89
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=NC=CN=C2C=C1	REAL300018120413	0	44	0.0	-45.49	344.65	5.70	-39.79
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CN2C=C(Cl)C=CC2=N1	REAL300018120414	0	43	0.0	-44.53	352.31	8.30	-36.23
CC(C)(C)C1=NC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])S1	REAL300018120415	0	48	0.0	-37.63	375.46	7.07	-30.56
CC1=CC=C(C2=CC=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])S2)C=C1	REAL300018120416	0	50	0.0	-29.49	396.15	10.86	-18.63
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120417	0	44	0.0	-30.60	370.54	7.90	-22.70
C#CCOC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120418	0	46	0.0	-40.53	365.74	8.07	-32.46
CCC(CCC1=CC=C(Br)C=C1)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120419	0	52	0.0	-43.36	392.05	10.38	-32.98
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(OC2=CC(F)=CC(F)=C2)C=C1	REAL300018120420	0	51	0.0	-32.64	409.74	10.44	-22.20
CCOC1=C(OC)C=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1OC	REAL300018120421	0	55	0.0	-35.49	420.66	7.46	-28.03
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCN(CC2=CC=NC=C2)CC1	REAL300018120422	0	54	0.0	-39.18	392.64	5.99	-33.19
COC1=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CC=C1SC	REAL300018120423	0	48	0.0	-39.21	374.63	7.55	-31.66
CCC(C)OC1=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CC=C1OC	REAL300018120424	0	57	0.0	-39.36	426.58	8.82	-30.54
C=C(C)COC1=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CC=C1OC	REAL300018120425	0	55	0.0	-41.48	421.52	8.77	-32.71
COC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1OCCC(C)C	REAL300018120426	0	60	0.0	-41.64	449.78	9.51	-32.13
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCN(CCN2CCOCC2)CC1	REAL300018120427	0	61	0.0	-35.21	424.55	3.22	-31.99
CCOCC1=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CC=C1OC	REAL300018120428	0	54	0.0	-41.67	412.20	7.50	-34.17
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC(C2=CC=CC=C2)=NN1	REAL300018120429	0	47	0.0	-41.07	368.02	7.21	-33.86
O=C([O-])C(CC1CCCOC1)NCC1=NC(C2=CC=CC=C2)=CS1	REAL300018120430	0	45	-1.0	-45.09	369.84	8.36	-36.73
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=NC(C2=CC=CC=C2)=CS1	REAL300018120430	1	46	0.0	-41.66	368.92	8.00	-33.66
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120431	0	52	0.0	-40.19	401.29	10.34	-29.85
C=CCOC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1Cl	REAL300018120432	0	48	0.0	-37.15	386.01	8.57	-28.58
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CN=C(C2=CC=CC=C2)S1	REAL300018120433	0	46	0.0	-38.44	373.65	8.32	-30.12
COC1=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C2OC(C)CC2=C1	REAL300018120434	0	52	0.0	-27.62	394.65	7.31	-20.31
CN1N=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C2=CC=CC=C21	REAL300018120435	0	46	0.0	-35.29	358.56	7.22	-28.07
CN(C)C1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1F	REAL300018120436	0	48	0.0	-36.55	365.77	6.74	-29.81
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=NC=CN1CC(F)(F)F	REAL300018120437	0	43	0.0	-45.22	341.90	6.68	-38.54
CC1CCCCC1[NH+]1CCC([NH2+]C(CC2CCCOC2)C(=O)[O-])CC1	REAL300018120438	0	62	1.0	-75.60	412.40	10.17	-65.43
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120439	0	55	0.0	-32.86	415.93	11.35	-21.51
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CSC(C2=CC=C3OCOC3=C2)=N1	REAL300018120440	0	49	0.0	-43.95	399.51	6.75	-37.20
CC1(C)CC2=CC(C[NH2+]C(CC3CCCOC3)C(=O)[O-])=CC=C2O1	REAL300018120441	0	51	0.0	-33.68	385.64	8.69	-24.99
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CSC(C2=CC=CS2)=N1	REAL300018120442	0	43	0.0	-33.58	365.09	7.12	-26.46
COC1=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018120443	0	47	0.0	-39.57	376.84	7.59	-31.98
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(Br)C=C1Cl	REAL300018120444	0	40	0.0	-25.32	340.04	8.49	-16.83
CC(CSC(C)(C)C)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120445	0	49	0.0	-39.15	364.32	8.05	-31.10
CN(C)C1=NC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])N1C	REAL300018120446	0	48	0.0	-34.45	360.67	6.83	-27.62
CC(C)COC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120447	0	53	0.0	-37.01	398.68	8.94	-28.07
COCCOC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120448	0	51	0.0	-40.70	393.58	6.79	-33.91
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120449	0	49	0.0	-25.41	363.62	9.52	-15.89
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1	REAL300018120450	0	44	0.0	-41.01	363.89	7.42	-33.59
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CSC(C2=CC=CC([N+](=O)[O-])=C2)=N1	REAL300018120451	0	48	0.0	-44.50	401.66	8.75	-35.75
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C2CCCC2=C1	REAL300018120452	0	47	0.0	-35.67	350.21	9.10	-26.57
CC1=CC=CC=C1CC(C)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120453	0	49	0.0	-32.64	342.60	8.37	-24.27
CC1=CC=CC(CC(C)[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120454	0	49	0.0	-27.94	360.04	9.56	-18.38
COC1=CC2=C(C=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-])OCO2	REAL300018120455	0	47	0.0	-40.10	362.78	5.30	-34.80
COC1=CC(Cl)=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1OC	REAL300018120456	0	48	0.0	-27.59	377.43	7.08	-20.51
CC(C)COC1=CC=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120457	0	53	0.0	-34.09	397.66	8.91	-25.18
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(OCCN2CCOCC2)C=C1	REAL300018120458	0	60	0.0	-34.45	446.93	6.27	-28.18
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(F)C2=CC=CC=C12	REAL300018120459	0	46	0.0	-38.68	351.82	9.38	-29.30
C=CCOC1=C(Cl)C=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1OC	REAL300018120460	0	52	0.0	-37.82	418.16	8.55	-29.27
COC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1CN1C=CC=N1	REAL300018120461	0	54	0.0	-40.32	417.93	8.19	-32.13
CC1(C)CC2=CC=CC(C[NH2+]C(CC3CCCOC3)C(=O)[O-])=C2O1	REAL300018120462	0	51	0.0	-38.94	383.07	8.44	-30.50
O=C([O-])C(CC1CCCOC1)NCC1=NC2=C(CCCC2)S1	REAL300018120463	0	45	-1.0	-49.33	357.59	6.20	-43.13
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=NC2=C(CCCC2)S1	REAL300018120463	1	46	0.0	-32.91	356.75	7.18	-25.73
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=NC=C1Br	REAL300018120464	0	39	0.0	-32.13	319.48	6.10	-26.03
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC(F)=CC(Br)=C1	REAL300018120465	0	40	0.0	-39.63	336.31	7.98	-31.65
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120466	0	46	0.0	-39.46	363.71	9.23	-30.23
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC(N2C=CC=N2)=C1	REAL300018120467	0	47	0.0	-39.50	365.26	8.60	-30.90
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=CC=NC=C2C=C1	REAL300018120468	0	45	0.0	-35.20	347.91	7.88	-27.32
CC1=C(Br)SC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120469	0	40	0.0	-29.29	339.72	7.88	-21.41
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=CC(Br)=CC=C2O1	REAL300018120470	0	43	0.0	-42.30	357.78	8.43	-33.87
CS(=O)(=O)N1CCC([NH2+]C(CC2CCCOC2)C(=O)[O-])CC1	REAL300018120471	0	48	0.0	-51.18	359.34	3.03	-48.15
COC1=CC(F)=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120472	0	44	0.0	-39.93	344.53	6.66	-33.27
CC(C)(C)C1=NC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=N1	REAL300018120473	0	50	0.0	-39.53	377.34	7.17	-32.36
COC1=CC=CC=C1N1CCC([NH2+]C(CC2CCCOC2)C(=O)[O-])CC1	REAL300018120474	0	56	0.0	-33.62	403.99	7.31	-26.31
CC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C(Cl)=C1	REAL300018120475	0	43	0.0	-25.08	341.02	8.51	-16.57
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1	REAL300018120476	0	42	0.0	-46.98	345.37	8.23	-38.75
O=C([O-])C(CC1CCCOC1)[NH2+]CCC1=CC=CC(Cl)=C1	REAL300018120477	0	43	0.0	-35.13	345.15	8.69	-26.44
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC(OCCCC2=CC=CC=C2)=C1	REAL300018120478	0	60	0.0	-38.22	462.87	12.12	-26.10
CC1=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CC=C1OC1=CC=CN=C1	REAL300018120479	0	53	0.0	-40.02	407.48	8.86	-31.16
CC(CC1=CC=C(F)C=C1Br)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120480	0	46	0.0	-39.24	367.21	9.30	-29.94
CC1=CC=C(C2=NC=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])S2)C=C1	REAL300018120481	0	49	0.0	-31.79	394.65	9.15	-22.64
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC(Cl)=CC2=CC=CN=C21	REAL300018120482	0	45	0.0	-32.31	364.69	8.49	-23.82
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=C(Cl)C=CC2=CC=CN=C21	REAL300018120483	0	45	0.0	-36.39	362.35	8.23	-28.16
CS(=O)C1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120484	0	45	0.0	-43.35	357.93	5.81	-37.54
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(C2=C(F)C=CC=C2F)O1	REAL300018120485	0	47	0.0	-37.62	383.36	9.35	-28.27
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])O1	REAL300018120486	0	50	0.0	-42.21	395.80	9.93	-32.28
CC1=CC(F)=CC=C1C1=CC=C(CNC(CC2CCCOC2)C(=O)[O-])O1	REAL300018120486	1	49	-1.0	-45.16	392.66	10.24	-34.92
CCC1=CC=C(C2=CC=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])O2)C=C1	REAL300018120487	0	53	0.0	-42.09	411.74	10.62	-31.47
CCC1=CC=C(C2=CC=C(CNC(CC3CCCOC3)C(=O)[O-])O2)C=C1	REAL300018120487	1	52	-1.0	-48.40	409.88	10.94	-37.46
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C2CCCCC2=C1	REAL300018120488	0	50	0.0	-35.05	367.39	9.68	-25.37
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCC(C2CCCCC2)CC1	REAL300018120489	0	59	0.0	-35.39	398.42	10.47	-24.92
CC1=CC=C(C(C)C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120490	0	49	0.0	-34.22	365.65	9.44	-24.78
COC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1C(C)(C)C	REAL300018120491	0	56	0.0	-37.98	409.28	9.28	-28.70
CC(C)(C)OC1=CC=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120492	0	53	0.0	-34.83	386.39	8.36	-26.47
NS(=O)(=O)C1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120493	0	45	0.0	-46.78	362.78	2.26	-44.52
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCC2=CC=CC(Cl)=C2C1	REAL300018120494	0	47	0.0	-37.91	354.10	9.26	-28.65
CCOC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C(C)=C1	REAL300018120495	0	50	0.0	-30.74	371.03	8.19	-22.55
COC1=CC(C)=CC=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120496	0	47	0.0	-31.54	357.78	7.48	-24.06
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120497	0	42	0.0	-30.22	348.51	6.51	-23.71
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCC(C2=CC=C(F)C=C2)C1	REAL300018120498	0	50	0.0	-36.04	373.89	9.88	-26.16
COCC1=CSC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120499	0	44	0.0	-31.91	352.43	6.24	-25.67
CCCC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])S1	REAL300018120500	0	46	0.0	-35.81	359.79	8.65	-27.16
CC1=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=CC=C1[N+](=O)[O-]	REAL300018120501	0	45	0.0	-39.06	342.00	8.37	-30.69
CC1=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CC=C1Br	REAL300018120502	0	43	0.0	-39.01	348.11	8.48	-30.53
COC1=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CC=C1Cl	REAL300018120503	0	44	0.0	-40.80	354.13	7.15	-33.65
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=C2OC=CC2=CC=C1	REAL300018120504	0	43	0.0	-41.77	335.96	7.62	-34.15
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=NN(C2=CC=CC=C2)C=C1	REAL300018120505	0	47	0.0	-41.77	363.59	8.31	-33.46
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CN=C(C(F)(F)F)S1	REAL300018120506	0	39	0.0	-34.47	332.98	5.81	-28.66
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=NN2CCCCC2=C1	REAL300018120507	0	47	0.0	-41.24	353.21	6.62	-34.62
O=C([O-])C(CC1CCCOC1)[NH2+]C1CC2=CC=C(Cl)C=C2C1	REAL300018120508	0	44	0.0	-33.77	332.61	8.37	-25.40
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=C(C=N1)OCCO2	REAL300018120509	0	45	0.0	-30.44	347.66	4.80	-25.64
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CN=C2C=CC(Cl)=CN12	REAL300018120510	0	43	0.0	-33.00	351.79	8.38	-24.62
CC1=CC=CN2C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])=CN=C12	REAL300018120511	0	46	0.0	-35.70	356.52	8.47	-27.23
CN1C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CN=C1Cl	REAL300018120512	0	40	0.0	-31.55	323.24	6.27	-25.28
CN1C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CN=C1Br	REAL300018120513	0	40	0.0	-32.01	328.85	6.35	-25.66
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300018120514	0	46	0.0	-50.05	367.93	7.18	-42.87
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC(C(F)(F)F)=NN1	REAL300018120515	0	40	0.0	-36.29	329.49	4.80	-31.49
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=C(F)C=CC=C2N1	REAL300018120516	0	44	0.0	-32.08	345.29	7.42	-24.66
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=CC=C(F)C=C2N1	REAL300018120517	0	44	0.0	-33.68	346.52	7.46	-26.22
CCOC1=CC=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=N1	REAL300018120518	0	46	0.0	-32.69	354.79	4.82	-27.87
CC1=C(Cl)C=CC=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120519	0	43	0.0	-31.31	335.83	8.40	-22.91
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=CC=NC=C2S1	REAL300018120520	0	42	0.0	-31.93	340.35	7.19	-24.74
CC1=CC=CC2=NC=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])N21	REAL300018120521	0	46	0.0	-34.72	345.69	8.25	-26.47
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120522	0	52	0.0	-35.47	387.43	8.06	-27.41
CC1=CC(Cl)=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120523	0	43	0.0	-37.66	342.83	8.36	-29.30
COCC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120524	0	47	0.0	-39.61	363.66	7.03	-32.58
COCC(CC(C)(C)C)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120525	0	52	0.0	-32.98	362.46	6.20	-26.78
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=CC=CC(F)=C2N=C1	REAL300018120526	0	45	0.0	-42.52	356.02	7.73	-34.79
CC1=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CC2=CC=CN=C12	REAL300018120527	0	48	0.0	-34.19	369.47	8.63	-25.56
CCCOC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1C	REAL300018120528	0	53	0.0	-36.03	397.62	8.96	-27.07
COC1=C(C)C=NC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1C	REAL300018120529	0	49	0.0	-31.20	365.08	5.92	-25.28
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120530	0	50	0.0	-32.52	380.74	9.04	-23.48
CS(=O)(=O)C1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])S1	REAL300018120531	0	43	0.0	-36.44	360.00	4.09	-32.35
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=C2N=CC(Br)=CN2N=C1	REAL300018120532	0	42	0.0	-28.75	350.81	6.94	-21.81
CC(C)(C)C1=CC=C(C2=CC=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])O2)C=C1	REAL300018120533	0	59	0.0	-41.83	444.97	11.50	-30.33
CC(C)(C)C1=CC=C(C2=CC=C(CNC(CC3CCCOC3)C(=O)[O-])O2)C=C1	REAL300018120533	1	58	-1.0	-48.21	443.88	10.59	-37.62
CC1CC([NH2+]C(CC2CCCOC2)C(=O)[O-])CCN1CC1=CC=CC=C1	REAL300018120534	0	58	0.0	-37.31	406.92	7.85	-29.46
CC1CC([NH2+]C(CC2CCCOC2)C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300018120534	1	59	1.0	-83.61	408.87	10.02	-73.59
CC1CC([NH2+]C(CC2CCCOC2)C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300018120534	1	59	1.0	-76.77	411.65	10.38	-66.39
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(C(F)F)C=C1	REAL300018120535	0	43	0.0	-39.55	342.77	8.23	-31.32
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=CC(Cl)=CN=C2O1	REAL300018120536	0	42	0.0	-44.87	344.11	5.16	-39.71
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC2=C1CCC2	REAL300018120537	0	47	0.0	-36.41	351.48	9.18	-27.23
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=NC(Cl)=CS1	REAL300018120538	0	36	0.0	-34.09	310.37	4.86	-29.23
COC1=NSC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120539	0	40	0.0	-39.31	325.93	3.21	-36.10
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CN=C2C=CC(Br)=CN12	REAL300018120540	0	43	0.0	-32.30	355.03	8.45	-23.85
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=NC=CC2=CC=CC=C21	REAL300018120541	0	45	0.0	-30.68	339.08	7.39	-23.29
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120542	0	58	0.0	-32.81	441.74	12.17	-20.64
CCN(CC)C1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1F	REAL300018120543	0	54	0.0	-36.84	406.50	8.38	-28.46
COC1=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C(SC)C=C1OC	REAL300018120544	0	52	0.0	-32.60	401.05	7.55	-25.05
CN(C)C1=CC=C(N2CCC([NH2+]C(CC3CCCOC3)C(=O)[O-])CC2)C=C1	REAL300018120545	0	60	0.0	-39.51	425.56	7.91	-31.60
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120546	0	51	0.0	-34.19	378.86	9.89	-24.30
CC1CC([NH2+]C(CC2CCCOC2)C(=O)[O-])CC(C2=CC=CC=C2)C1	REAL300018120547	0	56	0.0	-27.66	383.16	11.36	-16.30
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=NC2=CC=C(F)C=C2S1	REAL300018120548	0	42	0.0	-33.75	346.30	6.96	-26.79
COC1=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CC2=CC=CC=C21	REAL300018120549	0	50	0.0	-38.29	379.17	8.80	-29.49
CCOC1=CN=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120550	0	46	0.0	-37.32	350.98	5.59	-31.73
CCOC1=CC(F)=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120551	0	47	0.0	-38.09	363.49	7.51	-30.58
COC1=CC=C(C(C)C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120552	0	50	0.0	-36.16	373.72	8.03	-28.13
CN1N=C(C2CC2)C=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120553	0	47	0.0	-40.55	360.94	6.95	-33.60
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCC2(CCCCC2)CC1	REAL300018120554	0	56	0.0	-30.23	370.08	9.53	-20.70
CC([NH2+]C(CC1CCCOC1)C(=O)[O-])C(C)C1=CC=CC=C1	REAL300018120555	0	49	0.0	-31.59	344.96	9.04	-22.55
COC1=CC=CC2=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])C=CC=C12	REAL300018120556	0	50	0.0	-32.24	374.17	8.85	-23.39
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=NN1CC1CC1	REAL300018120557	0	47	0.0	-30.44	362.15	7.46	-22.98
CC(CCC1=CC=CN=C1)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120558	0	48	0.0	-41.28	357.39	7.55	-33.73
CC(C)C1=CC=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120559	0	49	0.0	-37.02	368.82	9.22	-27.80
NS(=O)(=O)C1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])O1	REAL300018120560	0	42	0.0	-40.90	343.13	0.36	-40.54
O=C([O-])C(CC1CCCOC1)[NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1	REAL300018120561	0	51	0.0	-35.61	386.53	10.45	-25.16
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCC2(CCOCC2)CC1	REAL300018120562	0	54	0.0	-33.57	366.25	6.93	-26.64
COC1=CN=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1C	REAL300018120563	0	46	0.0	-31.68	343.61	5.52	-26.16
O=C([O-])C(CC1CCCOC1)[NH2+]CCC1=CC=C(F)C=C1Cl	REAL300018120564	0	43	0.0	-46.48	350.27	8.55	-37.93
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=CN=CC=C2O1	REAL300018120565	0	42	0.0	-36.67	328.38	6.02	-30.65
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(C(F)(F)F)S1	REAL300018120566	0	40	0.0	-30.41	337.77	7.71	-22.70
CC1=C2C=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])NC2=CC=C1	REAL300018120567	0	47	0.0	-33.01	361.07	8.03	-24.98
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CSC(C(F)(F)F)=C1	REAL300018120568	0	40	0.0	-38.29	339.23	7.44	-30.85
CCCOC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C(C)=C1	REAL300018120569	0	53	0.0	-29.62	394.53	9.05	-20.57
COC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1OC1CC1	REAL300018120570	0	52	0.0	-41.75	398.38	8.16	-33.59
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCC2(CCCC2)CC1	REAL300018120571	0	53	0.0	-32.04	364.09	8.96	-23.08
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(C(F)F)N=C1	REAL300018120572	0	42	0.0	-42.24	338.03	6.37	-35.87
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCC2=CC=CC=C2CC1	REAL300018120573	0	50	0.0	-37.90	359.32	9.24	-28.66
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=NC=C(Br)S1	REAL300018120574	0	36	0.0	-32.05	311.18	5.06	-26.99
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCCC2=CC=CC=C2C1	REAL300018120575	0	50	0.0	-35.76	358.56	9.42	-26.34
CC([NH2+]C(CC1CCCOC1)C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018120576	0	52	0.0	-33.76	393.90	9.62	-24.14
CCC1(CC)CCC([NH2+]C(CC2CCCOC2)C(=O)[O-])CC1	REAL300018120577	0	55	0.0	-37.27	366.88	8.47	-28.80
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC2=C1CCOC2	REAL300018120578	0	48	0.0	-34.86	351.46	7.15	-27.71
O=C([O-])C(CC1CCCOC1)[NH2+]CC1CC1C1=CC=C(F)C=C1	REAL300018120579	0	47	0.0	-36.03	363.81	9.62	-26.41
CC(CC1=COC2=CC=CC=C12)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120580	0	49	0.0	-29.30	364.42	9.03	-20.27
NS(=O)(=O)C1=CC=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120581	0	45	0.0	-43.13	362.78	2.25	-40.88
CC1=CC=C2C=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])NC2=C1	REAL300018120582	0	47	0.0	-32.30	361.48	8.05	-24.25
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=NC=C(C(F)(F)F)S1	REAL300018120583	0	39	0.0	-35.53	333.96	5.61	-29.92
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCCCC(C2=CC=CC=C2)C1	REAL300018120584	0	56	0.0	-33.98	395.42	10.73	-23.25
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=CC=CN=C2O1	REAL300018120585	0	42	0.0	-48.55	331.26	4.77	-43.78
O=C([O-])C(CC1CCCOC1)NCC1=CC2=CC=CN=C2O1	REAL300018120585	1	41	-1.0	-51.97	329.40	5.07	-46.90
CC1=CC(C2=CC=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])C=C2)=CC(C)=C1	REAL300018120586	0	56	0.0	-32.39	423.92	12.14	-20.25
CC1=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CC=C1N1C=NC=N1	REAL300018120587	0	49	0.0	-40.51	373.58	10.63	-29.88
CC(C)(C)C1CCCC([NH2+]C(CC2CCCOC2)C(=O)[O-])CC1	REAL300018120588	0	58	0.0	-40.88	387.93	9.13	-31.75
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=CC(F)=CC=C2O1	REAL300018120589	0	43	0.0	-40.55	338.99	7.78	-32.77
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(OCC(F)F)C=C1	REAL300018120590	0	47	0.0	-42.28	372.97	7.84	-34.44
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=C(C=C1OC(F)F)OCO2	REAL300018120591	0	47	0.0	-33.79	370.86	5.71	-28.08
COC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C(Br)=C1	REAL300018120592	0	44	0.0	-25.52	352.67	7.23	-18.29
COCC1=CC=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120593	0	47	0.0	-38.57	363.66	7.02	-31.55
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120594	0	50	0.0	-35.15	403.38	9.76	-25.39
CN(C)CC1=NC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CS1	REAL300018120595	0	47	0.0	-41.81	369.82	3.78	-38.03
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(SC2=CC=CC=C2)C=C1	REAL300018120596	0	51	0.0	-38.88	406.31	11.31	-27.57
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120597	0	57	0.0	-45.38	417.25	8.35	-37.03
COC1=CC(C)=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1OC	REAL300018120598	0	51	0.0	-31.65	378.04	7.06	-24.59
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC=C1C1CC1	REAL300018120599	0	47	0.0	-32.89	347.73	9.19	-23.70
CC1=C(Br)C=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])S1	REAL300018120600	0	40	0.0	-29.89	339.49	7.90	-21.99
COC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1COC1=CC=CC=C1	REAL300018120601	0	58	0.0	-40.97	442.64	9.91	-31.06
COC1=CC=C(N2C=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])C=N2)C=C1	REAL300018120602	0	51	0.0	-38.90	393.02	7.69	-31.21
CC(CCC1=CSC=C1)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120603	0	46	0.0	-37.95	352.54	8.27	-29.68
COCCC1=CC=C(OCC(C)[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120604	0	57	0.0	-35.79	430.18	8.03	-27.76
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120605	0	50	0.0	-33.96	398.82	9.92	-24.04
CN(CC1=CC=CS1)C1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120606	0	55	0.0	-30.84	428.80	10.82	-20.02
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1	REAL300018120607	0	53	0.0	-37.45	392.01	10.76	-26.69
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC(C2=CC=CC=N2)=NN1	REAL300018120608	0	46	0.0	-34.25	364.41	5.68	-28.57
CN1N=CC2=CC(C[NH2+]C(CC3CCCOC3)C(=O)[O-])=CN=C21	REAL300018120609	0	45	0.0	-41.33	349.00	6.32	-35.01
CSC1=CC(Br)=CC=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120610	0	44	0.0	-30.86	363.76	8.96	-21.90
CN1CCN(C2=NC=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])C=N2)CC1	REAL300018120611	0	55	0.0	-35.59	411.60	5.73	-29.86
C[NH+]1CCN(C2=NC=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])C=N2)CC1	REAL300018120611	1	56	1.0	-77.85	414.86	7.95	-69.90
O=C([O-])C(CC1CCCOC1)[NH2+]C1CC=C(C2=CC=C(Cl)C=C2)CC1	REAL300018120612	0	51	0.0	-34.98	396.85	10.90	-24.08
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=C(C2CC2)N(C2=CC=CC=C2)N=N1	REAL300018120613	0	53	0.0	-26.43	402.80	9.01	-17.42
CN1C2=CC=C(C(F)(F)F)C=C2N=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120614	0	49	0.0	-47.99	393.98	8.63	-39.36
CC1CCC2=C(C1)SC(CNC(CC1CCCOC1)C(=O)[O-])=N2	REAL300018120615	0	48	-1.0	-44.38	376.06	7.95	-36.43
CC1CCC2=C(C1)SC(C[NH2+]C(CC1CCCOC1)C(=O)[O-])=N2	REAL300018120615	1	49	0.0	-33.41	377.93	7.65	-25.76
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCC2COCCC2C1	REAL300018120616	0	51	0.0	-30.50	344.47	7.02	-23.48
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCOC2=CC=CC=C2C1	REAL300018120617	0	48	0.0	-32.74	348.55	7.83	-24.91
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCCC2=C(C=CS2)C1	REAL300018120618	0	47	0.0	-44.05	352.38	8.48	-35.57
CN1C=NC2=CC=CC(C[NH2+]C(CC3CCCOC3)C(=O)[O-])=C21	REAL300018120619	0	46	0.0	-32.86	343.45	8.55	-24.31
COC1=CC=C(C)C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120620	0	47	0.0	-28.93	349.19	7.26	-21.67
O=C([O-])C(CC1CCCOC1)NCC1=NOC(C2CCC2)=C1	REAL300018120621	0	45	-1.0	-48.06	350.60	7.85	-40.21
CC1(C2=CC(CNC(CC3CCCOC3)C(=O)[O-])=NO2)CC1	REAL300018120622	0	45	-1.0	-48.42	354.33	7.74	-40.68
CC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C(C)=C1C	REAL300018120623	0	49	0.0	-28.68	354.44	9.07	-19.61
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CN=C2CCCCCN12	REAL300018120624	0	50	0.0	-36.20	364.68	7.70	-28.50
COC1=CC=C2SC(C[NH2+]C(CC3CCCOC3)C(=O)[O-])=CC2=C1	REAL300018120625	0	47	0.0	-31.49	375.16	8.27	-23.22
O=C([O-])C(CC1CCCOC1)NCC1=CC(C2=CC=CC=C2)=NO1	REAL300018120626	0	45	-1.0	-42.49	361.56	8.80	-33.69
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC(C2=CC=CC=C2)=NO1	REAL300018120626	1	46	0.0	-43.77	359.66	8.35	-35.42
CCN1CCC2=CC(C[NH2+]C(CC3CCCOC3)C(=O)[O-])=CC=C21	REAL300018120627	0	52	0.0	-38.31	381.05	7.43	-30.88
CC1(C)CC2(CO1)CCC([NH2+]C(CC1CCCOC1)C(=O)[O-])CC2	REAL300018120628	0	57	0.0	-35.27	395.21	7.73	-27.54
CSC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1Cl	REAL300018120629	0	44	0.0	-36.99	360.94	8.68	-28.31
CC1=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CC=C1C1CC1	REAL300018120630	0	50	0.0	-37.63	375.63	9.91	-27.72
COC1=CC=CC2=C1CCCC([NH2+]C(CC1CCCOC1)C(=O)[O-])C2	REAL300018120631	0	54	0.0	-37.32	386.51	8.81	-28.51
CCOC1=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CC=N1	REAL300018120632	0	46	0.0	-36.39	353.64	4.83	-31.56
CC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1C1CC1	REAL300018120633	0	50	0.0	-37.72	375.04	9.92	-27.80
CC1=NN(C2=CC=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])C(C)=C2)C=C1	REAL300018120634	0	53	0.0	-33.71	403.32	9.83	-23.88
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(C(F)(F)C(F)(F)F)C=C1	REAL300018120635	0	46	0.0	-39.14	376.92	9.09	-30.05
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120636	0	50	0.0	-34.71	393.56	9.58	-25.13
CC1=NN(C2=CC=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])C=C2)C=C1Cl	REAL300018120637	0	50	0.0	-38.01	405.14	9.73	-28.28
O=C([O-])C(CC1CCCOC1)NCC1=CN=C(C2CCOCC2)O1	REAL300018120638	0	49	-1.0	-44.81	377.73	4.06	-40.75
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CN=C(C2CCOCC2)O1	REAL300018120638	1	50	0.0	-40.01	376.98	3.64	-36.37
CC1OC2=CC=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])C=C2C1C	REAL300018120639	0	51	0.0	-37.48	378.09	8.29	-29.19
CC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1OC(F)F	REAL300018120640	0	47	0.0	-42.77	367.94	7.62	-35.15
CC(C)C1=CC=C(O)C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120641	0	50	0.0	-32.48	374.80	6.71	-25.77
CC1=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])NN=C1C(F)(F)F	REAL300018120642	0	43	0.0	-33.79	344.30	5.26	-28.53
O=C([O-])C(CC1CCCOC1)NCC1=NC(C2CC2)=CS1	REAL300018120643	0	42	-1.0	-53.19	343.15	5.59	-47.60
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=NC(C2CC2)=CS1	REAL300018120643	1	43	0.0	-39.58	341.61	6.46	-33.12
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CN(CC2CC2)N=N1	REAL300018120644	0	46	0.0	-30.23	356.44	6.30	-23.93
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C2CCOC2=C1	REAL300018120645	0	45	0.0	-36.29	341.57	7.06	-29.23
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=NC2=C(CCCC2)N1	REAL300018120646	0	47	0.0	-28.01	349.86	6.47	-21.54
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C2COCCC2=C1	REAL300018120647	0	48	0.0	-37.52	358.39	7.29	-30.23
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1	REAL300018120648	0	48	0.0	-42.92	372.89	7.14	-35.78
O=C([O-])C(CC1CCCOC1)[NH2+]C1CC(COCC2=CC=CC=C2)C1	REAL300018120649	0	54	0.0	-34.30	408.49	9.29	-25.01
CSC1=CC=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120650	0	44	0.0	-34.18	344.92	8.20	-25.98
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCC2=CC(Cl)=CC=C2C1	REAL300018120651	0	47	0.0	-34.62	360.01	9.40	-25.22
O=C([O-])C(CC1CCCOC1)[NH2+]C1CC(C2=CC=CC=C2Br)C1	REAL300018120652	0	47	0.0	-32.44	362.79	9.76	-22.68
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(CC2CC2)S1	REAL300018120653	0	47	0.0	-34.92	373.82	9.54	-25.38
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(OC2CC2)C=C1	REAL300018120654	0	48	0.0	-39.01	366.27	8.18	-30.83
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(OC(F)(F)F)C=C1F	REAL300018120655	0	44	0.0	-27.63	357.39	7.23	-20.40
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300018120656	0	46	0.0	-36.20	376.92	9.09	-27.11
CC1=NC=CN1C1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C(C)=C1	REAL300018120657	0	53	0.0	-35.11	399.16	10.33	-24.78
CC1=C(C)N(C2=CC=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])C=C2)C=N1	REAL300018120658	0	53	0.0	-37.49	404.63	11.01	-26.48
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1	REAL300018120659	0	54	0.0	-35.44	399.67	11.22	-24.22
C[NH+](C)CCC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120660	0	55	1.0	-73.44	406.56	9.96	-63.48
CC1=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])OC2=CC=C(F)C=C12	REAL300018120661	0	46	0.0	-35.86	363.09	8.51	-27.35
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120662	0	46	0.0	-27.68	357.34	9.44	-18.24
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120663	0	50	0.0	-34.58	387.01	8.56	-26.02
CC(C)(C)C1=CN=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120664	0	51	0.0	-37.99	376.10	7.69	-30.30
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=C(Br)C=CC=C2S1	REAL300018120665	0	43	0.0	-30.62	364.72	9.51	-21.11
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=NN(CC(F)(F)F)C=C1	REAL300018120666	0	43	0.0	-38.90	350.90	6.36	-32.54
CN1C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=NC2=C1CCCC2	REAL300018120667	0	50	0.0	-44.62	371.34	7.96	-36.66
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=CC=CC=C2C=N1	REAL300018120668	0	45	0.0	-28.93	349.38	7.87	-21.06
COC1=NC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CC=C1C	REAL300018120669	0	46	0.0	-42.91	355.92	4.68	-38.23
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC(C(F)F)=C1F	REAL300018120670	0	43	0.0	-37.48	344.05	8.31	-29.17
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC2=C1COCC2	REAL300018120671	0	48	0.0	-32.26	354.36	7.43	-24.83
CCOC1=CC=C(Cl)C=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120672	0	47	0.0	-27.97	373.63	8.20	-19.77
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=C(CCCC2)O1	REAL300018120673	0	47	0.0	-29.15	352.51	8.27	-20.88
O=C([O-])C(CC1CCCOC1)NCC1=CC2=C(CCCC2)O1	REAL300018120673	1	46	-1.0	-56.84	352.41	6.97	-49.87
CCC(C)N1N=CC=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120674	0	49	0.0	-29.86	366.31	7.11	-22.75
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CN(C2CCCCC2)N=C1	REAL300018120675	0	53	0.0	-39.06	389.34	8.24	-30.82
COC1=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=CC=C1C(C)(C)C	REAL300018120676	0	56	0.0	-28.46	401.30	9.18	-19.28
CN1C=C(Br)N=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120677	0	40	0.0	-46.81	329.97	6.15	-40.66
COC1=CC(C)=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=N1	REAL300018120678	0	46	0.0	-31.30	347.38	4.67	-26.63
O=C([O-])C(CC1CCCOC1)NCC1=NC2=CC=CC=C2S1	REAL300018120679	0	41	-1.0	-50.68	340.73	5.91	-44.77
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=NC2=CC=CC=C2S1	REAL300018120679	1	42	0.0	-34.25	339.89	6.89	-27.36
COC1=CC=CC(C2CC([NH2+]C(CC3CCCOC3)C(=O)[O-])C2)=C1	REAL300018120680	0	51	0.0	-40.07	373.91	8.09	-31.98
CC1=NOC(C2CC([NH2+]C(CC3CCCOC3)C(=O)[O-])C2)=N1	REAL300018120681	0	45	0.0	-42.43	347.94	4.77	-37.66
O=C([O-])C(CC1CCCOC1)[NH2+]C1CC(C2CCOCC2)C1	REAL300018120682	0	51	0.0	-33.84	362.79	6.92	-26.92
O=C([O-])C(CC1CCCOC1)[NH2+]CC=CC1=CC=C2OCOC2=C1	REAL300018120683	0	47	0.0	-41.99	362.83	7.17	-34.82
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(CC2CCC2)C=C1	REAL300018120684	0	53	0.0	-37.50	399.72	10.82	-26.68
COC(F)(F)C(F)(F)C1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120685	0	50	0.0	-41.71	404.79	8.07	-33.64
COC1=CC=C(CC(C)[NH2+]C(CC2CCCOC2)C(=O)[O-])C(C)=C1	REAL300018120686	0	53	0.0	-36.29	372.13	7.67	-28.62
CCC1=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=NN1CC	REAL300018120687	0	49	0.0	-32.21	366.50	7.32	-24.89
CC1=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C(C(F)(F)F)=CO1	REAL300018120688	0	43	0.0	-41.21	344.56	6.99	-34.22
CC(F)(F)C1=CC=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120689	0	46	0.0	-35.76	358.93	8.74	-27.02
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(C2=CSC=C2)N=C1	REAL300018120690	0	46	0.0	-37.42	367.63	7.97	-29.45
COC1=CC=C(CCC(C)[NH2+]C(CC2CCCOC2)C(=O)[O-])C(C)=C1	REAL300018120691	0	56	0.0	-35.62	405.16	9.22	-26.40
O=C([O-])C(CC1CCCOC1)[NH2+]C1CC2CCCCCC2C1	REAL300018120692	0	53	0.0	-31.00	361.80	9.07	-21.93
CC1CCC([NH2+]C(CC2CCCOC2)C(=O)[O-])CC2=CC=CC=C21	REAL300018120693	0	53	0.0	-35.23	368.17	9.66	-25.57
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(C2=CSC=C2)C=C1	REAL300018120694	0	47	0.0	-37.68	371.29	9.64	-28.04
CCOC1=CC(CCC(C)[NH2+]C(CC2CCCOC2)C(=O)[O-])=CC=C1O	REAL300018120695	0	57	0.0	-43.64	427.53	7.46	-36.18
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC2=CC(Cl)=CC=C21	REAL300018120696	0	46	0.0	-31.53	360.49	9.93	-21.60
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300018120697	0	51	0.0	-40.83	414.10	10.66	-30.17
COC1=CC=CC(OC2=CC=C(C[NH2+]C(CC3CCCOC3)C(=O)[O-])C=C2)=C1	REAL300018120698	0	55	0.0	-43.56	426.88	9.45	-34.11
COC1=CC=CC=C1OC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120699	0	55	0.0	-44.19	426.76	10.04	-34.15
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC(SC(F)(F)F)=C1	REAL300018120700	0	44	0.0	-38.47	365.01	8.75	-29.72
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C2CCOCC2=C1	REAL300018120701	0	48	0.0	-37.07	358.41	7.27	-29.80
CC1=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])SC2=CC(F)=CC=C12	REAL300018120702	0	46	0.0	-28.03	366.80	9.48	-18.55
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC(C2=CC=NC=C2)=NN1	REAL300018120703	0	46	0.0	-36.35	362.84	5.61	-30.74
COC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1OCCO	REAL300018120704	0	52	0.0	-42.96	396.68	4.22	-38.74
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=CN=CC=C2C=C1	REAL300018120705	0	45	0.0	-42.08	349.61	7.76	-34.32
COC1=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CC=C1OCC1CCCO1	REAL300018120706	0	59	0.0	-43.83	443.40	7.84	-35.99
CC1=CC2=CC=CC(C[NH2+]C(CC3CCCOC3)C(=O)[O-])=C2O1	REAL300018120707	0	46	0.0	-35.13	357.45	8.59	-26.54
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(C(F)(F)F)C=C1F	REAL300018120708	0	43	0.0	-29.09	352.52	8.47	-20.62
CC(C)OC1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1F	REAL300018120709	0	50	0.0	-38.04	382.80	8.22	-29.82
CC1=NN(C2CCCC2)C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1	REAL300018120710	0	53	0.0	-39.68	396.71	8.37	-31.31
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=NN1CC(F)F	REAL300018120711	0	43	0.0	-41.76	340.61	6.03	-35.73
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=C[NH+]=CC=C2N1	REAL300018120712	0	44	1.0	-69.70	338.27	6.11	-63.59
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CN(C2=CC=CC(F)=C2)N=C1	REAL300018120713	0	47	0.0	-40.63	370.96	8.49	-32.14
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=NN(C2CCC2)C=C1	REAL300018120714	0	47	0.0	-41.39	356.84	6.97	-34.42
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=NN(CC(F)F)C=C1	REAL300018120715	0	43	0.0	-46.25	344.86	6.18	-40.07
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=NN(C2CC2(F)F)C=C1	REAL300018120716	0	44	0.0	-43.53	350.59	6.63	-36.90
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC(Br)=CC2=CC=CN=C21	REAL300018120717	0	45	0.0	-31.32	367.94	8.54	-22.78
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=NN(C2CCCC2)C=C1	REAL300018120718	0	50	0.0	-34.06	374.41	7.64	-26.42
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=C2OC=CC2=C(F)C=C1	REAL300018120719	0	43	0.0	-43.60	342.39	7.68	-35.92
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=C2OC=CC2=CC(Cl)=C1	REAL300018120720	0	43	0.0	-29.10	350.98	8.24	-20.86
COC1=CC=CC(CN2CCC([NH2+]C(CC3CCCOC3)C(=O)[O-])CC2)=C1	REAL300018120721	0	59	0.0	-39.69	429.23	6.97	-32.72
COC1=CC=C2SC(CNC(CC3CCCOC3)C(=O)[O-])=NC2=C1	REAL300018120722	0	45	-1.0	-52.63	370.41	5.13	-47.50
COC1=CC=C2SC(C[NH2+]C(CC3CCCOC3)C(=O)[O-])=NC2=C1	REAL300018120722	1	46	0.0	-36.83	369.41	6.17	-30.66
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CN=C2C=C(Br)C=CN12	REAL300018120723	0	43	0.0	-35.70	356.38	8.49	-27.21
CN1N=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1C1=CC=CO1	REAL300018120724	0	47	0.0	-36.44	370.25	6.61	-29.83
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(C2CCCCC2)C=C1	REAL300018120725	0	56	0.0	-35.72	407.57	11.02	-24.70
CC1=NN(C2CCC2)C=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120726	0	50	0.0	-30.59	374.67	7.78	-22.81
COC1=CC=CC=C1C=CC[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120727	0	48	0.0	-36.81	364.11	7.84	-28.97
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(C2=CC=CC=N2)N=C1	REAL300018120728	0	48	0.0	-40.32	373.89	7.53	-32.79
CN1N=C(C2=CC=CO2)C=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120729	0	47	0.0	-32.74	370.21	6.65	-26.09
CC(C)(C)N1CCCC([NH2+]C(CC2CCCOC2)C(=O)[O-])C1	REAL300018120730	0	54	0.0	-30.16	366.17	6.06	-24.10
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(CC2=CC=CC=C2)C=C1	REAL300018120731	0	53	0.0	-39.31	411.40	11.76	-27.55
O=C([O-])C(CC1CCCOC1)[NH2+]C1CC(C2=CC=C(OC(F)(F)F)C=C2)C1	REAL300018120732	0	51	0.0	-34.30	396.15	8.92	-25.38
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC(C2=CC=CC=C2)=CC=N1	REAL300018120733	0	49	0.0	-33.88	375.36	8.83	-25.05
CC1=CC=C(C2CCC([NH2+]C(CC3CCCOC3)C(=O)[O-])CC2)C=C1	REAL300018120734	0	56	0.0	-41.99	406.01	10.78	-31.21
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(OC(F)(F)F)C(Cl)=C1	REAL300018120735	0	44	0.0	-39.92	370.63	7.64	-32.28
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC(C2CC(F)(F)C2(F)F)=C1	REAL300018120736	0	50	0.0	-39.61	394.29	10.04	-29.57
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C2SC=CC2=C1	REAL300018120737	0	43	0.0	-38.25	342.64	8.59	-29.66
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1	REAL300018120738	0	49	0.0	-40.52	375.13	8.88	-31.64
CC1=CC=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1C(F)(F)F	REAL300018120739	0	46	0.0	-34.76	353.08	9.06	-25.70
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=NNC=C2C=C1	REAL300018120740	0	43	0.0	-39.19	331.97	5.93	-33.26
CCC(C)C1=CC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=C1	REAL300018120741	0	52	0.0	-30.61	386.89	10.04	-20.57
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCC2(C1)CCOCC2	REAL300018120742	0	51	0.0	-34.00	344.34	6.01	-27.99
CN1C(CC2=CC=CC=C2)=CN=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120743	0	53	0.0	-27.19	405.32	9.89	-17.30
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=CC2=C1CCCC2	REAL300018120744	0	50	0.0	-35.17	363.15	9.65	-25.52
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120745	0	47	0.0	-41.57	368.41	9.17	-32.40
COC1=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=CC(Br)=C1F	REAL300018120746	0	44	0.0	-28.77	364.54	7.51	-21.26
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(N2C=CN=N2)C=C1	REAL300018120747	0	46	0.0	-43.25	360.59	7.36	-35.89
CC1=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])C=CC2=CC=CC=C21	REAL300018120748	0	49	0.0	-30.40	363.88	10.14	-20.26
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120749	0	58	0.0	-30.03	433.42	9.09	-20.94
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC2=CC=CC=C2C(Br)=C1	REAL300018120750	0	46	0.0	-42.49	373.15	10.06	-32.43
COC1=C2C=CNC2=CC=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120751	0	48	0.0	-39.60	369.51	6.72	-32.88
O=C([O-])C(CC1CCCOC1)[NH2+]CC1=CC=C(N2CCC(O)C2)C=C1	REAL300018120752	0	53	0.0	-32.27	394.51	4.41	-27.86
CCCN1N=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=C1C	REAL300018120753	0	49	0.0	-30.75	372.90	7.31	-23.44
CC1=CC(C[NH2+]C(CC2CCCOC2)C(=O)[O-])=CN=C1N1C=CC=N1	REAL300018120754	0	49	0.0	-41.56	376.83	8.53	-33.03
O=C([O-])C(CC1CCCOC1)[NH2+]C1CCC1CC1=CC=CC=C1	REAL300018120755	0	50	0.0	-32.10	371.53	10.31	-21.79
CCCN1N=C(C)C=C1C[NH2+]C(CC1CCCOC1)C(=O)[O-]	REAL300018120756	0	49	0.0	-32.42	374.18	7.26	-25.16
CC(C)(C)C1=NC=C(CNC(CC2CCCOC2)C(=O)[O-])O1	REAL300018120757	0	47	-1.0	-43.39	365.80	5.13	-38.26
CC(C)(C)C1=NC=C(C[NH2+]C(CC2CCCOC2)C(=O)[O-])O1	REAL300018120757	1	48	0.0	-30.66	367.42	4.93	-25.73
O=C([O-])C1=CN=C(C2CCN(CC3=CC(Cl)=CC4=C3OCC4)CC2)S1	REAL300018120758	0	43	-1.0	-48.01	375.72	7.85	-40.16
O=C([O-])C1=CN=C(C2CC[NH+](CC3=CC(Cl)=CC4=C3OCC4)CC2)S1	REAL300018120758	1	44	0.0	-72.58	377.69	10.03	-62.55
CC(CC1=CC=CC=C1)C[NH+]1CCC(C2=NC=C(C(=O)[O-])S2)CC1	REAL300018120759	0	48	0.0	-75.01	381.82	11.82	-63.19
CN1C=C(C[NH+]2CCC(C3=NC=C(C(=O)[O-])S3)CC2)C(C2CCCCC2)=N1	REAL300018120760	0	55	0.0	-79.09	432.86	11.29	-67.80
CN1C=C(CN2CCC(C3=NC=C(C(=O)[O-])S3)CC2)C(C2CCCCC2)=N1	REAL300018120760	1	54	-1.0	-50.56	431.29	9.10	-41.46
O=C([O-])C1=CN=C(C2CCN(CC3=CN(CC4=CC=CN=C4)N=N3)CC2)S1	REAL300018120761	0	46	-1.0	-57.65	396.16	5.99	-51.66
CCC1CCCC(C[NH+]2CCC(C3=NC=C(C(=O)[O-])S3)CC2)C1	REAL300018120762	0	51	0.0	-72.23	377.97	11.09	-61.14
CC1CCCCC1C[NH+]1CCC(C2=NC=C(C(=O)[O-])S2)CC1	REAL300018120763	0	48	0.0	-72.39	356.27	10.33	-62.06
CC(C)C1=CN=C(CN2CCC(C3=NC=C(C(=O)[O-])S3)CC2)S1	REAL300018120764	0	43	-1.0	-47.57	372.02	7.06	-40.51
O=C([O-])C1=CN=C(C2CC[NH+](CC=CC3=CC=C(F)C=C3F)CC2)S1	REAL300018120765	0	43	0.0	-79.27	370.11	11.25	-68.02
O=C([O-])C1=CN=C(C2CCN(CC=CC3=CC=C(F)C=C3F)CC2)S1	REAL300018120765	1	42	-1.0	-46.81	367.68	8.97	-37.84
O=C([O-])C1=CN=C(C2CC[NH+](CC3CC4CCC3C4)CC2)S1	REAL300018120766	0	46	0.0	-73.04	350.24	10.41	-62.63
O=C([O-])C1=CN=C(C2CCN(CC3=C(Br)C=CS3)CC2)S1	REAL300018120767	0	35	-1.0	-46.12	327.35	6.92	-39.20
O=C([O-])C1=CN=C(C2CC[NH+](CC3=C(Br)C=CS3)CC2)S1	REAL300018120767	1	36	0.0	-68.80	328.76	9.12	-59.68
CC(C)C1=CC=C(CC[NH+]2CCC(C3=NC=C(C(=O)[O-])S3)CC2)C=C1	REAL300018120768	0	51	0.0	-74.21	407.13	12.50	-61.71
CC1=CN2C=C(CN3CCC(C4=NC=C(C(=O)[O-])S4)CC3)N=C2C=C1	REAL300018120769	0	44	-1.0	-54.21	371.44	8.59	-45.62
CC1=CN2C=C(C[NH+]3CCC(C4=NC=C(C(=O)[O-])S4)CC3)N=C2C=C1	REAL300018120769	1	45	0.0	-75.22	373.36	10.75	-64.47
CN1N=NC(CN2CCC(C3=NC=C(C(=O)[O-])S3)CC2)=N1	REAL300018120770	0	36	-1.0	-51.82	315.15	3.21	-48.61
O=C([O-])C1=CN=C(C2CC[NH+](CC3=CC=C4OC=CC4=C3)CC2)S1	REAL300018120771	0	42	0.0	-79.52	351.43	9.98	-69.54
CN(C)CC1=CN=C(CN2CCC(C3=NC=C(C(=O)[O-])S3)CC2)S1	REAL300018120772	0	45	-1.0	-47.62	385.29	4.42	-43.20
C[NH+](C)CC1=CN=C(CN2CCC(C3=NC=C(C(=O)[O-])S3)CC2)S1	REAL300018120772	1	46	0.0	-73.42	387.35	6.98	-66.44
COCC1=CC(CN2CCC(C3=NC=C(C(=O)[O-])S3)CC2)=NO1	REAL300018120773	0	41	-1.0	-51.61	353.75	4.67	-46.94
O=C([O-])C1=CN=C(C2CC[NH+](CCC3=CC=C(Cl)C=C3)CC2)S1	REAL300018120774	0	42	0.0	-78.34	363.64	11.09	-67.25
CC1=C(C[NH+]2CCC(C3=NC=C(C(=O)[O-])S3)CC2)N(C)N=C1	REAL300018120775	0	42	0.0	-80.13	339.94	7.76	-72.37
CC1=C(CN2CCC(C3=NC=C(C(=O)[O-])S3)CC2)N(C)N=C1	REAL300018120775	1	41	-1.0	-50.35	337.90	5.51	-44.84
CC(C)N1C=C(CN2CCC(C3=NC=C(C(=O)[O-])S3)CC2)N=N1	REAL300018120776	0	43	-1.0	-54.72	360.22	5.30	-49.42
CN(C)CC1=CC(CN2CCC(C3=NC=C(C(=O)[O-])S3)CC2)=NO1	REAL300018120777	0	45	-1.0	-50.20	376.34	4.48	-45.72
C[NH+](C)CC1=CC(CN2CCC(C3=NC=C(C(=O)[O-])S3)CC2)=NO1	REAL300018120777	1	46	0.0	-79.33	377.75	6.92	-72.41
CC1=CC=CC=C1N1C=C(CN2CCC(C3=NC=C(C(=O)[O-])S3)CC2)N=N1	REAL300018120778	0	47	-1.0	-55.55	392.00	8.01	-47.54
CN(C)C1=NC=CC=C1C[NH+]1CCC(C2=NC=C(C(=O)[O-])S2)CC1	REAL300018120779	0	46	0.0	-74.16	375.99	8.83	-65.33
CN(C)C1=NC=CC=C1CN1CCC(C2=NC=C(C(=O)[O-])S2)CC1	REAL300018120779	1	45	-1.0	-49.13	375.34	6.33	-42.80
O=C([O-])C1=CN=C(C2CCN(CC3=CN=CC=N3)CC2)S1	REAL300018120780	0	36	-1.0	-50.37	312.37	3.70	-46.67
O=C([O-])C1=CN=C(C2CC[NH+](CC3=CN=CC=N3)CC2)S1	REAL300018120780	1	37	0.0	-76.67	314.75	5.95	-70.72
COCCOCC1=CC=C(C[NH+]2CCC(C3=NC=C(C(=O)[O-])S3)CC2)C=C1	REAL300018120781	0	53	0.0	-77.60	434.58	9.61	-67.99
O=C([O-])C1=CN=C(C2CC[NH+](CC3=CC=C(C4CCCC4)C=C3)CC2)S1	REAL300018120782	0	52	0.0	-73.85	407.91	12.90	-60.95
COC1=CC=C(F)C=C1CN1CCC(C2=NC=C(C(=O)[O-])S2)CC1	REAL300018120783	0	42	-1.0	-47.82	352.38	7.07	-40.75
COC1=CC=C(F)C=C1C[NH+]1CCC(C2=NC=C(C(=O)[O-])S2)CC1	REAL300018120783	1	43	0.0	-72.42	354.48	9.33	-63.09
O=C([O-])C1=CN=C(C2CC[NH+](CC3=CN(CC(F)F)N=C3)CC2)S1	REAL300018120784	0	42	0.0	-83.36	360.78	8.61	-74.75
O=C([O-])C1=CN=C(C2CCN(CC3=CN(CC(F)F)N=C3)CC2)S1	REAL300018120784	1	41	-1.0	-50.31	360.01	6.38	-43.93
CN1N=CC=C1C1=CC=CC=C1C[NH+]1CCC(C2=NC=C(C(=O)[O-])S2)CC1	REAL300018120785	0	49	0.0	-74.77	397.90	10.55	-64.22
O=C([O-])C1=CN=C(C2CC[NH+](CC3=CC=C(C4CCC4)C=C3)CC2)S1	REAL300018120786	0	49	0.0	-73.93	390.16	12.29	-61.64
CC1=NOC=C1C[NH+]1CCC(C2=NC=C(C(=O)[O-])S2)CC1	REAL300018120787	0	38	0.0	-81.44	323.19	7.81	-73.63
CC1=NOC=C1CN1CCC(C2=NC=C(C(=O)[O-])S2)CC1	REAL300018120787	1	37	-1.0	-50.44	321.23	5.60	-44.84
CC1=C(C[NH+]2CCC(C3=NC=C(C(=O)[O-])S3)CC2)C=CS1	REAL300018120788	0	39	0.0	-73.54	333.49	9.43	-64.11
CC1=CN=C(CN2CCC(C3=NC=C(C(=O)[O-])S3)CC2)S1	REAL300018120789	0	37	-1.0	-47.88	330.16	5.65	-42.23
CC1=CN=C(C[NH+]2CCC(C3=NC=C(C(=O)[O-])S3)CC2)S1	REAL300018120789	1	38	0.0	-71.60	332.06	7.90	-63.70
O=C([O-])C1=CN=C(C2CC[NH+](CC3=CC=C4CCCC4=N3)CC2)S1	REAL300018120790	0	45	0.0	-73.62	365.13	9.67	-63.95
O=C([O-])C1=CN=C(C2CCN(CC3=CC=C4CCCC4=N3)CC2)S1	REAL300018120790	1	44	-1.0	-50.61	363.12	7.48	-43.13
CC1=CC=CC=C1C1=CC=CC=C1C[NH+]1CCC(C2=NC=C(C(=O)[O-])S2)CC1	REAL300018120791	0	52	0.0	-70.69	412.12	13.61	-57.08
O=C([O-])C1=CN=C(C2CCN(CC3=CC=NN3C3CCCC3)CC2)S1	REAL300018120792	0	48	-1.0	-49.62	389.29	7.95	-41.67
O=C([O-])C1=CN=C(C2CC[NH+](CC3=CC=NN3C3CCCC3)CC2)S1	REAL300018120792	1	49	0.0	-80.96	391.17	10.14	-70.82
CCN1N=CC(CN2CCC(C3=NC=C(C(=O)[O-])S3)CC2)=N1	REAL300018120793	0	40	-1.0	-51.44	341.86	4.47	-46.97
O=C([O-])C1=CN=C(C2CC[NH+](CC3=CC=C(C4CC4)C=C3)CC2)S1	REAL300018120794	0	46	0.0	-74.26	373.26	11.76	-62.50
CC1=CC=C(CN2CCC(C3=NC=C(C(=O)[O-])S3)CC2)N=N1	REAL300018120795	0	39	-1.0	-54.04	334.20	5.16	-48.88
CC1=CC=C(C[NH+]2CCC(C3=NC=C(C(=O)[O-])S3)CC2)N=N1	REAL300018120795	1	40	0.0	-79.98	336.57	7.42	-72.56
CC1=CC(C[NH+]2CCC(C3=NC=C(C(=O)[O-])S3)CC2)=CC=C1C(F)(F)F	REAL300018120796	0	45	0.0	-82.03	378.78	11.23	-70.80
O=C([O-])C1=CN=C(C2CCN(CC3=CN=NN3C3=CC=CC=C3)CC2)S1	REAL300018120797	0	44	-1.0	-52.94	372.36	8.43	-44.51
O=C([O-])C1=CN=C(C2CC[NH+](CC3=CN=NN3C3=CC=CC=C3)CC2)S1	REAL300018120797	1	45	0.0	-84.60	375.88	9.31	-75.29
CCC1=CC=CC(C[NH+]2CCC(C3=NC=C(C(=O)[O-])S3)CC2)=C1O	REAL300018120798	0	46	0.0	-73.82	376.13	8.46	-65.36
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CC1CCCC(C[NH+]2CCC(C3=NC=C(C(=O)[O-])S3)CC2)C1	REAL300018120998	0	48	0.0	-72.47	359.86	10.49	-61.98
CC(CCC1=CC=CC=C1)C[NH+]1CCC(C2=NC=C(C(=O)[O-])S2)CC1	REAL300018120999	0	51	0.0	-73.41	404.07	12.66	-60.75
CC1=CC=C(CCC[NH+]2CCC(C3=NC=C(C(=O)[O-])S3)CC2)C=N1	REAL300018121000	0	47	0.0	-79.13	384.86	10.17	-68.96
CC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1F	REAL300018122312	0	56	0.0	-78.55	442.22	13.68	-64.87
CC1(C)CCCCC1[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122313	0	62	0.0	-69.83	441.65	13.40	-56.43
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CC(C)=CCCC(C)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122316	0	62	0.0	-71.61	464.76	14.08	-57.53
CC1(C)CC([NH2+]CCCCCCCCCCCC(=O)[O-])CC(C)(C)C1	REAL300018122317	0	68	0.0	-73.01	485.44	14.27	-58.74
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122318	0	66	0.0	-77.39	504.37	15.15	-62.24
COC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C(Cl)=C1OC	REAL300018122319	0	61	0.0	-77.98	490.12	12.76	-65.22
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(C2=CC=CS2)C=C1	REAL300018122320	0	60	0.0	-78.39	482.87	15.59	-62.80
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC2=CC=CC=C2S1	REAL300018122321	0	56	0.0	-76.47	452.89	14.51	-61.96
CC(C)OC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1	REAL300018122322	0	63	0.0	-77.27	484.79	13.82	-63.45
CC1=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CC=C1F	REAL300018122323	0	56	0.0	-80.19	442.23	13.67	-66.52
CC1CCC(C)C([NH2+]CCCCCCCCCCCC(=O)[O-])C1	REAL300018122324	0	62	0.0	-70.54	445.49	13.41	-57.13
O=C([O-])CCCCCCCCCCC[NH2+]CC1=C2NC=CC2=CC=C1	REAL300018122325	0	57	0.0	-77.81	446.87	12.97	-64.84
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CSC([N+](=O)[O-])=C1	REAL300018122326	0	52	0.0	-90.05	435.55	12.77	-77.28
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC=C1N1CCOCC1	REAL300018122327	0	66	0.0	-74.48	500.07	12.53	-61.95
CC1CC(C)CC([NH2+]CCCCCCCCCCCC(=O)[O-])C1	REAL300018122328	0	62	0.0	-71.95	449.04	13.31	-58.64
CC(C)CC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1	REAL300018122329	0	65	0.0	-74.14	496.70	15.65	-58.49
CC1=CC=C(C2=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C2)C=C1	REAL300018122330	0	66	0.0	-78.11	511.12	17.05	-61.06
CC1=CC(C)=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122331	0	59	0.0	-74.53	458.32	14.29	-60.24
COC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1[N+](=O)[O-]	REAL300018122332	0	59	0.0	-92.39	471.03	13.71	-78.68
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC(Cl)=CC(Cl)=C1	REAL300018122333	0	53	0.0	-80.17	448.97	13.98	-66.19
CC1=CC=CC(C)=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122334	0	59	0.0	-74.16	448.66	14.04	-60.12
CC1=CC=CC=C1C1=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122335	0	66	0.0	-77.28	511.56	17.05	-60.23
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC(OC(F)F)=C1	REAL300018122336	0	57	0.0	-79.81	454.76	12.55	-67.26
CCOC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1OCC	REAL300018122337	0	67	0.0	-81.61	517.96	14.01	-67.60
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NC=CS1	REAL300018122338	0	49	0.0	-73.79	400.29	10.11	-63.68
CC(C)C1CCC([NH2+]CCCCCCCCCCCC(=O)[O-])CC1	REAL300018122339	0	65	0.0	-71.11	463.84	14.30	-56.81
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN=CN=C1	REAL300018122340	0	51	0.0	-81.93	405.13	10.98	-70.95
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C2OC(F)(F)OC2=C1	REAL300018122341	0	56	0.0	-86.62	455.11	12.07	-74.55
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=NC2=CC=CC=C12	REAL300018122342	0	58	0.0	-84.09	451.95	13.23	-70.86
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC(OC(F)(F)F)=C1	REAL300018122343	0	57	0.0	-79.63	461.51	12.76	-66.87
CS(=O)(=O)C1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1	REAL300018122344	0	59	0.0	-87.06	476.19	10.49	-76.57
CC(CCOCC1=CC=CC=C1)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122345	0	66	0.0	-74.56	506.50	14.38	-60.18
O=C([O-])CCCCCCCCCCC[NH2+]C1CC(C2=CC=C(Cl)C=C2)C1	REAL300018122346	0	60	0.0	-78.57	475.95	15.27	-63.30
CC(C)CCCC(C)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122347	0	64	0.0	-70.82	473.12	14.13	-56.69
CCCCC(CC)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122348	0	61	0.0	-70.61	452.22	13.47	-57.14
COC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C2=CC=CC=C12	REAL300018122349	0	63	0.0	-79.65	484.83	14.46	-65.19
CCC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])S1	REAL300018122350	0	56	0.0	-73.00	449.10	13.65	-59.35
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CCCOC1	REAL300018122351	0	55	0.0	-74.47	422.49	10.79	-63.68
CN1C2=CC=CC=C2N=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122352	0	59	0.0	-81.36	461.92	13.31	-68.05
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C2OCCC2=C1	REAL300018122353	0	58	0.0	-79.24	451.40	12.80	-66.44
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CSC(Br)=C1	REAL300018122354	0	50	0.0	-77.87	427.16	12.64	-65.23
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(N2CCCC2)N=C1	REAL300018122355	0	64	0.0	-79.39	489.43	12.88	-66.51
CS(=O)(=O)NC1=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122356	0	61	0.0	-90.71	492.80	9.58	-81.13
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN=CS1	REAL300018122357	0	49	0.0	-76.68	400.26	10.22	-66.46
O=C([O-])CCCCCCCCCCC[NH2+]CC1=C2C=CNC2=CC=C1	REAL300018122358	0	57	0.0	-73.88	446.68	12.99	-60.89
CN1C=NC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122359	0	53	0.0	-79.96	415.65	12.11	-67.85
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C2C=CNC2=C1	REAL300018122360	0	57	0.0	-77.78	446.87	13.00	-64.78
CC1=NN(C)C(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122361	0	56	0.0	-81.75	438.06	11.12	-70.63
CC(CC1=CC=CS1)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122362	0	56	0.0	-68.73	440.63	13.43	-55.30
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC2=C1OC(F)(F)O2	REAL300018122363	0	56	0.0	-79.08	455.06	12.06	-67.02
CC1=CC(F)=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122364	0	56	0.0	-79.29	436.69	13.67	-65.62
CC1(C)CCC2=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CC=C2O1	REAL300018122365	0	67	0.0	-77.77	506.13	14.79	-62.98
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122366	0	68	0.0	-73.18	495.01	15.91	-57.27
CN(C)C1=CC=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122367	0	61	0.0	-70.61	468.60	12.99	-57.62
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1	REAL300018122368	0	62	0.0	-79.71	484.74	14.61	-65.10
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1	REAL300018122369	0	62	0.0	-81.75	484.92	14.62	-67.13
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CSC=N1	REAL300018122370	0	49	0.0	-72.65	400.12	9.98	-62.67
O=C([O-])CCCCCCCCCCCNCC1=CSC=N1	REAL300018122370	1	48	-1.0	-46.40	396.96	8.61	-37.79
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1	REAL300018122371	0	62	0.0	-82.64	496.84	11.46	-71.18
O=C([O-])CCCCCCCCCCC[NH2+]C1CCN(C2=CN=CC=N2)CC1	REAL300018122372	0	63	0.0	-79.46	475.40	10.81	-68.65
O=C([O-])CCCCCCCCCCC[NH2+]C1CCN(CC2=CC=CC=N2)CC1	REAL300018122373	0	67	0.0	-75.85	503.10	11.70	-64.15
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1	REAL300018122374	0	60	0.0	-82.94	480.75	14.25	-68.69
CC1=NNC(C)=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122375	0	56	0.0	-77.94	435.98	10.50	-67.44
CC(C)(C)N1C=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=N1	REAL300018122376	0	62	0.0	-76.79	478.27	12.79	-64.00
CN1N=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122377	0	53	0.0	-81.34	416.13	10.54	-70.80
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN=C(N2CCCC2)N=C1	REAL300018122378	0	63	0.0	-83.03	484.52	12.85	-70.18
C[NH+](C)CCOC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1	REAL300018122379	0	69	1.0	-114.23	523.75	14.65	-99.58
CC(C)C1=NN(C)C=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122380	0	62	0.0	-78.89	480.72	12.61	-66.28
COCCOC1=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122381	0	64	0.0	-77.19	500.49	12.47	-64.72
COC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1Cl	REAL300018122382	0	57	0.0	-80.62	461.03	12.82	-67.80
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CSC(C2=CC=CC=N2)=N1	REAL300018122383	0	58	0.0	-76.73	475.77	11.89	-64.84
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122384	0	65	0.0	-80.86	496.89	14.54	-66.32
COC1=NC=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122385	0	56	0.0	-74.17	441.28	9.74	-64.43
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(Br)C=N1	REAL300018122386	0	52	0.0	-76.83	431.80	11.75	-65.08
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN=C(N2CCOCC2)S1	REAL300018122387	0	62	0.0	-78.84	489.19	10.28	-68.56
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC2=NC=CC=C12	REAL300018122388	0	58	0.0	-83.70	451.61	13.22	-70.48
CC1=NC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])S1	REAL300018122389	0	52	0.0	-76.55	422.21	10.93	-65.62
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC2=C1OCCO2	REAL300018122390	0	59	0.0	-74.52	458.43	12.18	-62.34
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC2=C1OCCCO2	REAL300018122391	0	62	0.0	-77.55	475.32	12.99	-64.56
O=C([O-])CCCCCCCCCCC[NH2+]C1CC(C2=CC=CC(Cl)=C2)C1	REAL300018122392	0	60	0.0	-77.30	475.06	15.28	-62.02
O=C([O-])CCCCCCCCCCC[NH2+]C1CC(C2=CC=CC=C2Cl)C1	REAL300018122393	0	60	0.0	-75.02	471.98	15.16	-59.86
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1	REAL300018122394	0	61	0.0	-84.33	484.67	14.25	-70.08
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN=C(N2CCOCC2)N=C1	REAL300018122395	0	64	0.0	-84.39	493.65	11.35	-73.04
CCCN1C2=CC=CC=C2N=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122396	0	65	0.0	-80.01	501.28	15.04	-64.97
CCCOC1=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122397	0	63	0.0	-75.63	488.36	14.00	-61.63
CC(CN1C=NC=N1)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122398	0	55	0.0	-72.55	424.79	13.36	-59.19
C#CCCOC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1	REAL300018122399	0	62	0.0	-78.16	494.15	14.52	-63.64
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC(C2=CC=CC=C2)=CS1	REAL300018122400	0	60	0.0	-76.81	481.55	15.55	-61.26
CC1=C2C=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=NC2=NN1	REAL300018122401	0	58	0.0	-90.63	458.57	11.49	-79.14
CC1=NC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=N1	REAL300018122402	0	54	0.0	-82.19	426.98	10.95	-71.24
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC(OC2CCCC2)=C1	REAL300018122403	0	67	0.0	-75.46	510.23	15.19	-60.27
CCC1=NC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])S1	REAL300018122404	0	55	0.0	-76.51	443.69	11.69	-64.82
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC=C1N1C=NC=N1	REAL300018122405	0	59	0.0	-69.88	459.81	16.06	-53.82
CN1C=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C(C2=CC=CN=C2)=N1	REAL300018122406	0	62	0.0	-77.50	489.57	12.35	-65.15
CN1C=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C(C2=CC=NC=C2)=N1	REAL300018122407	0	62	0.0	-80.44	489.88	12.38	-68.06
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN=C2C=CC=CN12	REAL300018122408	0	56	0.0	-83.02	442.35	13.41	-69.61
CN(C)C1=NC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])S1	REAL300018122409	0	57	0.0	-75.95	457.13	11.89	-64.06
CC(C)OC1=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122410	0	63	0.0	-75.44	484.79	13.82	-61.62
CC(C)C1=NC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CS1	REAL300018122411	0	58	0.0	-72.36	463.27	12.01	-60.35
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CSC(C2CC2)=N1	REAL300018122412	0	56	0.0	-72.80	451.96	12.20	-60.60
CCC1=NC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CS1	REAL300018122413	0	55	0.0	-72.54	443.55	11.44	-61.10
CC(CCC1=CC=CC(F)=C1)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122414	0	62	0.0	-78.50	478.88	15.15	-63.35
CC1=CC=CC(CCC(C)[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122415	0	65	0.0	-74.82	493.87	15.76	-59.06
CC1=CC=C(CCC(C)[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1	REAL300018122416	0	65	0.0	-74.73	493.87	15.77	-58.96
O=C([O-])CCCCCCCCCCC[NH2+]C1CCC(F)(F)CC1	REAL300018122417	0	56	0.0	-78.52	425.52	12.48	-66.04
CC(C1=CC=CC=C1)N1CCC([NH2+]CCCCCCCCCCCC(=O)[O-])C1	REAL300018122418	0	68	0.0	-73.02	510.17	13.53	-59.49
O=C([O-])CCCCCCCCCCC[NH2+]C1CC[NH+](CC2CC2)CC1	REAL300018122419	0	66	1.0	-132.69	482.59	14.41	-118.28
O=C([O-])CCCCCCCCCCC[NH2+]C1CCN(CC2CC2)CC1	REAL300018122419	1	65	0.0	-72.64	481.99	12.19	-60.45
CC(C)(C)C1=NC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CS1	REAL300018122420	0	61	0.0	-72.19	482.21	12.52	-59.67
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CSC(C2=CSC=C2)=N1	REAL300018122421	0	56	0.0	-74.48	471.38	12.70	-61.78
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC2=NC=CN=C2C=C1	REAL300018122422	0	57	0.0	-83.91	451.55	11.39	-72.52
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC=C1OC1CCCC1	REAL300018122423	0	67	0.0	-70.60	509.22	15.24	-55.36
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN2C=C(Cl)C=CC2=N1	REAL300018122424	0	56	0.0	-76.22	459.20	13.99	-62.23
CC(C)(C)C1=NC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])S1	REAL300018122425	0	61	0.0	-76.14	482.35	12.76	-63.38
CC(C)C[NH+]1CCC([NH2+]CCCCCCCCCCCC(=O)[O-])CC1	REAL300018122426	0	68	1.0	-131.92	489.90	14.29	-117.63
CC1=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C(C)S1	REAL300018122427	0	56	0.0	-74.54	444.61	13.50	-61.04
CC([NH2+]CCCCCCCCCCCC(=O)[O-])C1CCCC1	REAL300018122428	0	59	0.0	-71.48	429.26	12.88	-58.60
C#CCOC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1	REAL300018122429	0	59	0.0	-79.85	472.65	13.75	-66.10
O=C([O-])CCCCCCCCCCC[NH2+]C1CCN(CC2=CC=NC=C2)CC1	REAL300018122430	0	67	0.0	-76.47	502.55	11.77	-64.70
CC(C)(C)[NH+]1CCC([NH2+]CCCCCCCCCCCC(=O)[O-])CC1	REAL300018122431	0	68	1.0	-128.86	480.23	13.60	-115.26
COCCCOC1=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122432	0	67	0.0	-77.23	522.03	13.07	-64.16
COC1=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CC=C1SC	REAL300018122433	0	61	0.0	-81.67	484.42	13.32	-68.35
CCOCC1=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CC=C1OC	REAL300018122434	0	67	0.0	-75.96	519.09	13.18	-62.78
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC(C2=CC=CC=C2)=NN1	REAL300018122435	0	60	0.0	-84.00	474.91	12.90	-71.10
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122436	0	62	0.0	-81.24	493.71	13.93	-67.31
C=CCCC(CC)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122437	0	59	0.0	-71.54	443.54	13.25	-58.29
CCN1C=CN=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122438	0	56	0.0	-77.10	437.25	12.21	-64.89
CCOCC(C)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122439	0	56	0.0	-69.32	426.32	10.66	-58.66
CCCC(CC1=CC=CC=C1)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122440	0	65	0.0	-71.98	489.69	15.70	-56.28
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN(C2=CC=CC=C2)N=N1	REAL300018122441	0	59	0.0	-81.30	468.41	12.80	-68.50
O=C([O-])CCCCCCCCCCCNCC1=CN(C2=CC=CC=C2)N=N1	REAL300018122441	1	58	-1.0	-51.92	465.25	11.43	-40.49
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NC(C2=CC=CC=C2)=CS1	REAL300018122442	0	59	0.0	-76.69	478.66	13.74	-62.95
CCN1N=C(C)C(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1C	REAL300018122443	0	62	0.0	-78.05	479.21	12.61	-65.44
C=CCOC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1Cl	REAL300018122444	0	61	0.0	-80.98	495.79	14.33	-66.65
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN=C(C2=CC=CC=C2)S1	REAL300018122445	0	59	0.0	-78.52	480.53	13.99	-64.53
C=CCC(C)C(C)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122446	0	59	0.0	-71.01	440.43	13.05	-57.96
COCCC(CC1=CC=CC(F)=C1)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122447	0	66	0.0	-78.57	508.23	14.04	-64.53
CC(C)CCC1CCCC1[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122448	0	68	0.0	-71.89	497.32	15.16	-56.73
CCCCC1CCCC1[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122449	0	65	0.0	-71.72	479.75	14.63	-57.09
COC1=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C2OC(C)CC2=C1	REAL300018122450	0	65	0.0	-73.80	501.94	12.84	-60.96
CN1N=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C2=CC=CC=C21	REAL300018122451	0	59	0.0	-77.15	465.45	12.89	-64.26
CN1C=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=N1	REAL300018122452	0	53	0.0	-73.27	418.37	10.68	-62.59
O=C([O-])CCCCCCCCCCC[NH2+]CC1=C2C=CC=CC2=NN1	REAL300018122453	0	56	0.0	-87.26	442.40	11.59	-75.67
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NNC2=CC=CC=C21	REAL300018122453	1	56	0.0	-77.26	442.59	11.60	-65.66
CN(C)C1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1F	REAL300018122454	0	61	0.0	-81.04	476.58	12.52	-68.52
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NC=CN1CC(F)(F)F	REAL300018122455	0	56	0.0	-80.07	452.71	12.46	-67.61
CC1CCCCC1[NH+]1CCC([NH2+]CCCCCCCCCCCC(=O)[O-])CC1	REAL300018122456	0	75	1.0	-133.98	519.76	15.70	-118.28
CC1(C)CC2=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CC=C2O1	REAL300018122457	0	64	0.0	-79.41	492.93	14.22	-65.19
CC1=NSC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122458	0	52	0.0	-79.74	422.06	11.39	-68.35
O=C([O-])CCCCCCCCCCC[NH2+]CC1=COC(C2=CC=CC=C2)=N1	REAL300018122459	0	59	0.0	-77.08	472.16	11.41	-65.67
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CSC(C2=CC=CS2)=N1	REAL300018122460	0	56	0.0	-74.84	471.98	12.79	-62.05
CC(CC1=CSC=C1)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122461	0	56	0.0	-71.28	440.51	13.22	-58.06
O=C([O-])CCCCCCCCCCC[NH2+]CC1CCCCCCC1	REAL300018122462	0	65	0.0	-74.34	458.18	14.14	-60.20
CC1=CSC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=N1	REAL300018122463	0	52	0.0	-74.04	422.09	10.70	-63.34
CC1=CC=CC(C2=NNC=C2C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122464	0	63	0.0	-77.47	493.09	13.50	-63.97
CC1=NC=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122465	0	55	0.0	-78.46	425.41	11.77	-66.69
CC(CSC(C)(C)C)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122466	0	62	0.0	-68.23	471.38	13.74	-54.49
CN(C)C1=NC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])N1C	REAL300018122467	0	61	0.0	-80.72	467.99	12.38	-68.34
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NC(C2=CC=CC=C2)=CN1	REAL300018122468	0	60	0.0	-80.65	474.42	13.28	-67.37
CC(C)OCC(C)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122469	0	59	0.0	-69.53	446.59	11.43	-58.10
CC(C)COC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1	REAL300018122470	0	66	0.0	-77.00	508.47	14.69	-62.31
COCCOC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1	REAL300018122471	0	64	0.0	-79.41	500.49	12.47	-66.94
COCC(CC(C)C)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122472	0	62	0.0	-69.44	461.19	11.80	-57.64
CC1(C)CCCC(C[NH2+]CCCCCCCCCCCC(=O)[O-])C1	REAL300018122473	0	65	0.0	-74.18	470.49	14.18	-60.00
CC1=CC(N(C)C)=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122474	0	64	0.0	-73.91	481.38	13.97	-59.94
CC1(C)CCCC1[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122475	0	59	0.0	-69.89	432.18	13.29	-56.60
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C2CCCC2=C1	REAL300018122476	0	60	0.0	-74.91	461.05	14.88	-60.03
CC1=CC=CC=C1CC(C)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122477	0	62	0.0	-71.28	466.45	14.71	-56.57
CC1=CC=CC(CC(C)[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122478	0	62	0.0	-71.09	471.71	14.98	-56.11
COC1=CC2=C(C=C1C[NH2+]CCCCCCCCCCCC(=O)[O-])OCO2	REAL300018122479	0	60	0.0	-76.64	469.66	10.99	-65.65
COC1=CC(Cl)=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1OC	REAL300018122480	0	61	0.0	-76.84	486.04	12.65	-64.19
COC1=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])SC=C1	REAL300018122481	0	54	0.0	-68.99	435.63	11.38	-57.61
CC(C)COC1=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122482	0	66	0.0	-75.37	508.47	14.69	-60.68
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(F)C2=CC=CC=C12	REAL300018122483	0	59	0.0	-82.87	462.04	15.14	-67.73
O=C([O-])CCCCCCCCCCC[NH2+]CCC1CCOCC1	REAL300018122484	0	60	0.0	-76.49	448.93	11.52	-64.97
O=C([O-])CCCCCCCCCCC[NH2+]CC1CCSCC1	REAL300018122485	0	57	0.0	-78.65	436.09	13.02	-65.63
CC(C)COC1=CC=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122486	0	66	0.0	-70.63	507.05	14.76	-55.87
O=C([O-])CCCCCCCCCCC[NH2+]CC1CCCCCC1	REAL300018122487	0	62	0.0	-73.80	448.42	13.69	-60.11
CC1(C)CC2=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C2O1	REAL300018122488	0	64	0.0	-71.17	492.81	14.19	-56.98
O=C([O-])CCCCCCCCCCC[NH2+]CC1=C(Cl)C=NC=C1Cl	REAL300018122489	0	52	0.0	-71.86	438.97	12.01	-59.85
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NC2=C(CCCC2)S1	REAL300018122490	0	59	0.0	-73.64	464.03	12.72	-60.92
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=NC=C1Br	REAL300018122491	0	52	0.0	-75.88	426.32	11.77	-64.11
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=NC=C1Cl	REAL300018122492	0	52	0.0	-76.37	422.71	11.68	-64.69
CC(C)(C[NH2+]CCCCCCCCCCCC(=O)[O-])N1CCOCC1	REAL300018122493	0	65	0.0	-73.63	468.31	9.87	-63.76
CCC([NH2+]CCCCCCCCCCCC(=O)[O-])C1CCCC1	REAL300018122494	0	62	0.0	-70.81	447.59	13.59	-57.22
CC1=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=NN1C	REAL300018122495	0	56	0.0	-73.06	437.87	11.14	-61.92
CC(CC1=CC=C(F)C=C1Cl)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122496	0	59	0.0	-69.83	464.66	15.18	-54.65
CN1C=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300018122497	0	63	0.0	-77.25	494.83	14.15	-63.10
CCC1=NC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=N1	REAL300018122498	0	57	0.0	-82.12	448.46	11.55	-70.57
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC(N2C=CC=N2)=C1	REAL300018122499	0	60	0.0	-78.57	473.86	14.16	-64.41
CC1=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=NO1	REAL300018122500	0	52	0.0	-74.85	412.43	11.12	-63.73
CC1=CC(CNCCCCCCCCCCCC(=O)[O-])=NO1	REAL300018122500	1	51	-1.0	-48.91	409.27	9.76	-39.15
CCN1C=NC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122501	0	56	0.0	-78.26	432.28	13.10	-65.16
CC1=NC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])N1C	REAL300018122502	0	56	0.0	-80.45	436.45	11.96	-68.49
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC2=CC=NC=C2C=C1	REAL300018122503	0	58	0.0	-82.96	456.51	13.45	-69.51
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC2=NNC=C21	REAL300018122504	0	56	0.0	-86.13	441.63	11.67	-74.46
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC2=CNN=C21	REAL300018122505	0	56	0.0	-71.93	441.78	11.66	-60.27
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN=C2CCCN12	REAL300018122506	0	57	0.0	-79.94	441.51	12.55	-67.39
CS(=O)(=O)N1CCC([NH2+]CCCCCCCCCCCC(=O)[O-])CC1	REAL300018122507	0	61	0.0	-87.03	469.24	8.79	-78.24
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(F)C=N1	REAL300018122508	0	52	0.0	-77.39	416.89	11.22	-66.17
CC1=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])SC=N1	REAL300018122509	0	52	0.0	-76.94	419.02	10.71	-66.23
COC1=CC(F)=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122510	0	57	0.0	-79.29	451.42	12.34	-66.95
CC(CC1=CN=CC=N1)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122511	0	57	0.0	-69.95	438.02	11.34	-58.61
CC(C)(C)C1=NC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=N1	REAL300018122512	0	63	0.0	-81.65	487.13	12.92	-68.73
CC1=NOC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122513	0	52	0.0	-81.03	412.43	11.15	-69.88
CC1=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=CO1	REAL300018122514	0	53	0.0	-74.53	415.42	11.76	-62.77
CC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C(Cl)=C1	REAL300018122515	0	56	0.0	-71.47	449.62	14.08	-57.39
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1	REAL300018122516	0	55	0.0	-94.02	456.18	14.01	-80.01
O=C([O-])CCCCCCCCCCC[NH2+]CCC1=CC=CC(Cl)=C1	REAL300018122517	0	56	0.0	-78.53	453.75	14.26	-64.27
O=C([O-])CCCCCCCCCCC[NH2+]C1CCCC1C1=CC=CC=C1	REAL300018122518	0	63	0.0	-68.84	465.88	15.63	-53.21
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC(Cl)=CC2=CC=CN=C21	REAL300018122519	0	58	0.0	-72.13	472.02	14.01	-58.12
O=C([O-])CCCCCCCCCCC[NH2+]CC1=C(Cl)C=CC2=CC=CN=C21	REAL300018122520	0	58	0.0	-66.96	469.26	13.90	-53.06
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(F)C2=CC=CN=C12	REAL300018122521	0	58	0.0	-75.16	460.89	13.55	-61.61
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC(F)=CC2=CC=CN=C21	REAL300018122522	0	58	0.0	-73.09	461.72	13.58	-59.51
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(Cl)C2=CC=CN=C12	REAL300018122523	0	58	0.0	-74.40	469.73	13.93	-60.47
CS(=O)C1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1	REAL300018122524	0	58	0.0	-87.81	467.71	11.56	-76.25
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl	REAL300018122525	0	55	0.0	-85.79	455.53	14.12	-71.67
CC(C)CCN1C=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122526	0	66	0.0	-75.81	502.52	15.36	-60.45
CCC1=CC=C(C2=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])O2)C=C1	REAL300018122527	0	66	0.0	-76.95	518.63	16.30	-60.65
CCC1CC([NH2+]CCCCCCCCCCCC(=O)[O-])CCO1	REAL300018122528	0	60	0.0	-74.48	447.49	11.56	-62.92
CC(C)C1CC([NH2+]CCCCCCCCCCCC(=O)[O-])CCO1	REAL300018122529	0	63	0.0	-74.71	464.49	12.09	-62.62
CCN1C=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300018122530	0	66	0.0	-77.36	516.34	14.99	-62.37
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C2CCCCC2=C1	REAL300018122531	0	63	0.0	-74.57	478.20	15.46	-59.11
O=C([O-])CCCCCCCCCCC[NH2+]C1CCC(C2CCCCC2)CC1	REAL300018122532	0	72	0.0	-71.70	505.47	16.18	-55.52
CC(C)CC(C)CC(C)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122533	0	67	0.0	-71.14	486.61	14.50	-56.64
CC1=CC=C(C(C)C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1	REAL300018122534	0	62	0.0	-75.67	472.93	14.94	-60.73
COC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1C(C)(C)C	REAL300018122535	0	69	0.0	-76.86	516.18	14.95	-61.91
COCC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])O1	REAL300018122536	0	57	0.0	-76.85	451.83	10.99	-65.86
CC(C)(C)OC1=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122537	0	66	0.0	-75.08	495.91	14.10	-60.98
CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])C1CCCCC1	REAL300018122538	0	65	0.0	-73.27	471.36	14.40	-58.87
NS(=O)(=O)C1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1	REAL300018122539	0	58	0.0	-88.10	469.74	7.92	-80.18
CCC(CC)(CC)C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122540	0	64	0.0	-71.48	454.04	13.46	-58.02
CC1=CN=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])O1	REAL300018122541	0	52	0.0	-75.77	412.91	8.53	-67.24
CC1=CN=C(CNCCCCCCCCCCCC(=O)[O-])O1	REAL300018122541	1	51	-1.0	-48.82	409.75	7.17	-41.65
O=C([O-])CCCCCCCCCCC[NH2+]C1CCC2=CC=CC(Cl)=C2C1	REAL300018122542	0	60	0.0	-76.16	466.89	14.93	-61.23
CC1=CNC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=N1	REAL300018122543	0	53	0.0	-77.47	416.85	10.30	-67.17
CCOC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C(C)=C1	REAL300018122544	0	63	0.0	-77.10	481.68	13.82	-63.28
COC1=CC(C)=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122545	0	60	0.0	-70.62	465.07	13.00	-57.62
O=C([O-])CCCCCCCCCCC[NH2+]CC1CCC2=CC=CC=C2C1	REAL300018122546	0	63	0.0	-78.41	475.03	15.41	-63.00
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122547	0	55	0.0	-79.34	457.17	12.07	-67.27
O=C([O-])CCCCCCCCCCC[NH2+]C1CCC(C2=CC=C(F)C=C2)C1	REAL300018122548	0	63	0.0	-78.92	481.91	15.38	-63.54
CC1=NC(C)=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])O1	REAL300018122549	0	55	0.0	-78.70	432.64	9.09	-69.61
COCC1=CSC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122550	0	57	0.0	-75.12	461.03	11.80	-63.32
CCCC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])S1	REAL300018122551	0	59	0.0	-73.06	470.60	14.43	-58.63
CC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])N=C1	REAL300018122552	0	55	0.0	-72.97	431.92	11.80	-61.17
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=NS1	REAL300018122553	0	49	0.0	-79.46	400.31	10.79	-68.67
CC(C)N1C=CN=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122554	0	59	0.0	-76.69	456.36	12.78	-63.91
CC1=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=CC=C1[N+](=O)[O-]	REAL300018122555	0	58	0.0	-88.42	453.13	14.09	-74.33
CC1=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CC=C1Br	REAL300018122556	0	56	0.0	-78.97	455.00	14.16	-64.81
COC1=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CC=C1Cl	REAL300018122557	0	57	0.0	-82.53	461.04	12.82	-69.71
CC1=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CS1	REAL300018122558	0	53	0.0	-74.51	427.37	12.72	-61.79
COC1=CC=CC(C)=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122559	0	60	0.0	-70.45	459.81	12.89	-57.56
O=C([O-])CCCCCCCCCCC[NH2+]CC1=C2OC=CC2=CC=C1	REAL300018122560	0	56	0.0	-74.55	442.84	13.29	-61.26
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NN(C2=CC=CC=C2)C=C1	REAL300018122561	0	60	0.0	-75.94	474.40	14.09	-61.85
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN=C(C(F)(F)F)S1	REAL300018122562	0	52	0.0	-84.23	441.57	11.39	-72.84
CC1CSCC1[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122563	0	54	0.0	-75.85	416.81	12.12	-63.73
CCC1=NN(C)C=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122564	0	59	0.0	-77.90	455.19	12.13	-65.77
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NN2CCCCC2=C1	REAL300018122565	0	60	0.0	-72.88	460.10	12.30	-60.58
CCC1=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122566	0	59	0.0	-74.50	458.39	14.40	-60.10
COC1=NC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])S1	REAL300018122567	0	53	0.0	-78.61	433.02	8.57	-70.04
O=C([O-])CCCCCCCCCCC[NH2+]C1CC2=CC=C(Cl)C=C2C1	REAL300018122568	0	57	0.0	-80.79	454.02	14.54	-66.25
CC1=NC=CN=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122569	0	54	0.0	-76.97	422.48	9.77	-67.20
O=C([O-])CCCCCCCCCCC[NH2+]C1CCC2(CC2)CC1	REAL300018122570	0	60	0.0	-72.76	445.80	13.66	-59.10
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC2=C(C=N1)OCCO2	REAL300018122571	0	58	0.0	-76.42	454.94	10.33	-66.09
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN=C2C=CC(Cl)=CN12	REAL300018122572	0	56	0.0	-81.79	459.07	13.92	-67.87
O=C([O-])CCCCCCCCCCC[NH2+]C1C[C@@H]2CC[C@@H](C2)C1	REAL300018122573	0	60	0.0	-67.07	418.11	13.88	-53.19
CC1=CC=CN2C(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CN=C12	REAL300018122574	0	59	0.0	-82.75	463.79	14.01	-68.74
CCN1N=CN=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122575	0	55	0.0	-81.96	428.89	12.14	-69.82
CCN1N=CN=C1CNCCCCCCCCCCCC(=O)[O-]	REAL300018122575	1	54	-1.0	-49.10	429.44	10.73	-38.37
CN1C(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CN=C1Cl	REAL300018122576	0	53	0.0	-83.59	431.84	11.83	-71.76
CN1C(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CN=C1Br	REAL300018122577	0	53	0.0	-83.52	436.14	11.86	-71.66
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300018122578	0	59	0.0	-83.21	474.82	12.87	-70.34
O=C([O-])CCCCCCCCCCCNCC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300018122578	1	58	-1.0	-50.99	471.66	11.50	-39.49
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC(C(F)(F)F)=NN1	REAL300018122579	0	53	0.0	-86.69	436.56	10.31	-76.38
CC1=CN=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])N1C	REAL300018122580	0	56	0.0	-77.43	435.91	11.83	-65.60
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC2=C(F)C=CC=C2N1	REAL300018122581	0	57	0.0	-82.42	453.90	12.99	-69.43
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC2=CC=C(F)C=C2N1	REAL300018122582	0	57	0.0	-83.02	453.80	12.98	-70.04
CCOC1=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=N1	REAL300018122583	0	59	0.0	-76.33	464.53	10.57	-65.76
CC1=C(Cl)C=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122584	0	56	0.0	-77.30	444.36	14.03	-63.27
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC2=CC=NC=C2S1	REAL300018122585	0	55	0.0	-81.39	447.63	12.72	-68.67
CC1=CC=CC2=NC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])N21	REAL300018122586	0	59	0.0	-81.84	452.82	13.79	-68.05
CC(CCC1=NNC2=CC=CC=C21)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122587	0	65	0.0	-80.61	499.56	13.70	-66.91
CCC([NH2+]CCCCCCCCCCCC(=O)[O-])C1CC1(C)C	REAL300018122588	0	62	0.0	-69.65	458.10	13.81	-55.84
C=CCCCCCC(C)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122589	0	65	0.0	-71.07	489.86	14.98	-56.09
C=CCCCCC(C)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122590	0	62	0.0	-71.40	468.36	14.18	-57.22
CC1=CC(Cl)=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122591	0	56	0.0	-77.55	453.65	14.14	-63.41
COCC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1	REAL300018122592	0	60	0.0	-77.07	470.57	12.70	-64.37
COCC(CC(C)(C)C)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122593	0	65	0.0	-67.91	475.00	12.49	-55.42
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC2=CC=CC(F)=C2N=C1	REAL300018122594	0	58	0.0	-88.26	462.93	13.41	-74.85
CC1=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CC2=CC=CN=C12	REAL300018122595	0	61	0.0	-83.03	476.75	14.17	-68.86
CC(C)C1CCCC([NH2+]CCCCCCCCCCCC(=O)[O-])C1	REAL300018122596	0	65	0.0	-71.18	463.85	14.28	-56.90
CC1=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])SN=N1	REAL300018122597	0	51	0.0	-84.92	414.67	10.13	-74.79
CCCOC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1C	REAL300018122598	0	66	0.0	-77.17	508.44	14.74	-62.43
COC1=C(C)C=NC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1C	REAL300018122599	0	62	0.0	-74.93	477.97	11.77	-63.16
COC1=CC2=CC=CC=C2C=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122600	0	63	0.0	-74.51	489.33	14.61	-59.90
O=C([O-])CCCCCCCCCCC[NH2+]C1CCCCC12CCCC2	REAL300018122601	0	66	0.0	-69.79	462.38	14.78	-55.01
CCC1CCCC([NH2+]CCCCCCCCCCCC(=O)[O-])C1	REAL300018122602	0	62	0.0	-70.85	447.02	13.83	-57.02
CS(=O)(=O)C1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])S1	REAL300018122603	0	56	0.0	-85.96	468.60	9.66	-76.30
NC1=C(F)C=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122604	0	55	0.0	-77.85	431.47	11.10	-66.75
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(C(F)F)C=C1	REAL300018122605	0	56	0.0	-78.97	447.68	13.84	-65.13
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC2=CC(Cl)=CN=C2O1	REAL300018122606	0	55	0.0	-83.20	454.92	10.94	-72.26
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC2=C1CCC2	REAL300018122607	0	60	0.0	-75.09	459.72	14.79	-60.30
CN1C=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C([N+](=O)[O-])=N1	REAL300018122608	0	55	0.0	-86.25	443.68	12.35	-73.90
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NC(Cl)=CS1	REAL300018122609	0	49	0.0	-77.71	417.27	10.53	-67.18
COC1=NSC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122610	0	53	0.0	-81.09	432.82	8.89	-72.20
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NC=CC2=CC=CC=C21	REAL300018122611	0	58	0.0	-76.05	453.24	13.26	-62.79
COC1=CC=CC(Cl)=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122612	0	57	0.0	-67.33	457.73	12.74	-54.59
CC1=NC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])N1C1=CC=CC=C1	REAL300018122613	0	63	0.0	-74.99	494.54	15.24	-59.75
CC1=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=NN1C	REAL300018122614	0	56	0.0	-77.57	436.02	11.18	-66.39
CCCN1N=C(C)C(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1C	REAL300018122615	0	65	0.0	-78.03	500.71	13.36	-64.67
CCN(CC)C1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1F	REAL300018122616	0	67	0.0	-80.41	514.78	14.03	-66.38
CCOC1CC([NH2+]CCCCCCCCCCCC(=O)[O-])C12CCCC2	REAL300018122617	0	67	0.0	-67.05	493.61	14.26	-52.79
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122618	0	64	0.0	-75.89	491.48	15.50	-60.39
CCC([NH2+]CCCCCCCCCCCC(=O)[O-])C1CCC1	REAL300018122619	0	59	0.0	-70.04	431.12	13.04	-57.00
O=C([O-])CCCCCCCCCCC[NH2+]C1CC2CCC(C2)C1	REAL300018122620	0	60	0.0	-67.15	418.12	13.84	-53.31
O=C([O-])CCCCCCCCCCC[NH2+]C1CCCC12CCCC2	REAL300018122621	0	63	0.0	-71.05	453.12	14.41	-56.64
CCCC(C[NH2+]CCCCCCCCCCCC(=O)[O-])C1=CC=CC=C1	REAL300018122622	0	65	0.0	-77.10	492.55	15.69	-61.41
CC1CC([NH2+]CCCCCCCCCCCC(=O)[O-])CC(C2=CC=CC=C2)C1	REAL300018122623	0	69	0.0	-72.85	495.01	16.93	-55.92
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN=C(C2CC2)O1	REAL300018122624	0	56	0.0	-78.23	444.22	10.28	-67.95
CC(C)OC1=CC=C(F)C=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122625	0	63	0.0	-72.93	489.81	13.95	-58.98
CC(C)(C)C1CC([NH2+]CCCCCCCCCCCC(=O)[O-])C1	REAL300018122626	0	62	0.0	-72.16	456.10	13.49	-58.67
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NC2=CC=C(F)C=C2S1	REAL300018122627	0	55	0.0	-78.19	453.59	12.49	-65.70
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC(F)=CC=C1OC(F)F	REAL300018122628	0	57	0.0	-78.67	459.80	12.68	-65.99
COC1=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CC2=CC=CC=C21	REAL300018122629	0	63	0.0	-80.47	489.98	14.58	-65.89
CCOC1=CN=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122630	0	59	0.0	-79.45	461.79	11.37	-68.08
CCOC1=CC(F)=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122631	0	60	0.0	-79.06	473.27	13.26	-65.80
COC1=CC=C(C(C)C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1	REAL300018122632	0	63	0.0	-78.31	481.00	13.55	-64.76
CN1N=C(C2CC2)C=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122633	0	60	0.0	-82.51	467.83	12.62	-69.89
O=C([O-])CCCCCCCCCCC[NH2+]C1CC[N@@H+]2CCCC2C1	REAL300018122634	0	63	1.0	-129.76	456.56	13.29	-116.47
O=C([O-])CCCCCCCCCCC[NH2+]C1CC[N@H+]2CCCC2C1	REAL300018122634	1	63	1.0	-131.71	450.26	13.46	-118.25
O=C([O-])CCCCCCCCCCC[NH2+]C1CCC2(CCCCC2)CC1	REAL300018122635	0	69	0.0	-73.42	482.97	14.84	-58.58
CC([NH2+]CCCCCCCCCCCC(=O)[O-])C(C)C1=CC=CC=C1	REAL300018122636	0	62	0.0	-73.88	466.04	14.64	-59.24
O=C([O-])CCCCCCCCCCC[NH2+]C1CC2=C(C1)C1=CC=CC=C1N2	REAL300018122637	0	61	0.0	-82.10	468.65	14.04	-68.06
CC1CN(CC2=CC=CC=C2)CC1[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122638	0	68	0.0	-74.64	508.19	13.63	-61.01
COC1=CC=CC2=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=CC=C12	REAL300018122639	0	63	0.0	-79.75	484.85	14.46	-65.29
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=NN1CC1CC1	REAL300018122640	0	60	0.0	-79.74	464.95	13.03	-66.71
CC(CCC1=CC=CN=C1)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122641	0	61	0.0	-78.03	467.30	13.31	-64.72
CC(C)C1=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122642	0	62	0.0	-74.46	475.73	14.89	-59.57
CN1N=CN=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122643	0	52	0.0	-82.96	411.66	11.23	-71.73
CN1N=CN=C1CNCCCCCCCCCCCC(=O)[O-]	REAL300018122643	1	51	-1.0	-50.64	407.63	9.85	-40.79
NS(=O)(=O)C1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])O1	REAL300018122644	0	55	0.0	-86.64	452.92	6.10	-80.54
O=C([O-])CCCCCCCCCCC[NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1	REAL300018122645	0	64	0.0	-78.84	494.37	16.00	-62.84
O=C([O-])CCCCCCCCCCC[NH2+]C1CCC2(CCOCC2)CC1	REAL300018122646	0	67	0.0	-76.43	474.47	12.48	-63.95
COC1=CN=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1C	REAL300018122647	0	59	0.0	-79.71	454.75	11.08	-68.63
NC1=C(Cl)C=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122648	0	55	0.0	-76.78	440.39	11.58	-65.20
CCC1=CNC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=N1	REAL300018122649	0	56	0.0	-77.26	438.28	11.03	-66.23
O=C([O-])CCCCCCCCCCC[NH2+]CCC1=CC=C(F)C=C1Cl	REAL300018122650	0	56	0.0	-78.61	457.19	14.22	-64.39
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC2=CN=CC=C2O1	REAL300018122651	0	55	0.0	-81.87	438.11	11.76	-70.11
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(C(F)(F)F)S1	REAL300018122652	0	53	0.0	-80.37	446.37	13.28	-67.09
CC1=C2C=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])NC2=CC=C1	REAL300018122653	0	60	0.0	-80.16	468.34	13.55	-66.61
CCOC1CCC([NH2+]CCCCCCCCCCCC(=O)[O-])CC1	REAL300018122654	0	63	0.0	-71.26	466.63	12.46	-58.80
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CSC(C(F)(F)F)=C1	REAL300018122655	0	53	0.0	-80.86	446.13	13.11	-67.75
CCCOC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C(C)=C1	REAL300018122656	0	66	0.0	-76.95	503.13	14.63	-62.32
CC1=C(C)NC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=N1	REAL300018122657	0	56	0.0	-77.07	436.60	10.82	-66.25
CC1=CCC([NH2+]CCCCCCCCCCCC(=O)[O-])CC1	REAL300018122658	0	57	0.0	-72.80	427.50	12.92	-59.88
COC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1OC1CC1	REAL300018122659	0	65	0.0	-83.23	505.29	13.84	-69.39
O=C([O-])CCCCCCCCCCC[NH2+]C1CCC2(CCCC2)CC1	REAL300018122660	0	66	0.0	-73.01	472.32	14.50	-58.51
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(C(F)F)N=C1	REAL300018122661	0	55	0.0	-83.41	444.92	12.05	-71.36
O=C([O-])CCCCCCCCCCC[NH2+]C1CCC2=CC=CC=C2CC1	REAL300018122662	0	63	0.0	-75.95	466.62	14.95	-61.00
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NC=C(Br)S1	REAL300018122663	0	49	0.0	-76.65	421.99	10.84	-65.81
O=C([O-])CCCCCCCCCCCNCC1=NC=C(Br)S1	REAL300018122663	1	48	-1.0	-45.23	418.82	9.48	-35.75
CCC1(C)CCC([NH2+]CCCCCCCCCCCC(=O)[O-])CC1	REAL300018122664	0	65	0.0	-72.67	462.60	13.71	-58.96
O=C([O-])CCCCCCCCCCC[NH2+]C1CCCC2=CC=CC=C2C1	REAL300018122665	0	63	0.0	-75.97	466.81	14.98	-60.99
CN1C=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C(C(F)F)=N1	REAL300018122666	0	56	0.0	-73.84	447.62	11.64	-62.20
CC([NH2+]CCCCCCCCCCCC(=O)[O-])C1CCCCCC1	REAL300018122667	0	65	0.0	-72.12	459.48	14.02	-58.10
CC([NH2+]CCCCCCCCCCCC(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018122668	0	65	0.0	-72.01	500.95	15.32	-56.69
CCC1(CC)CCC([NH2+]CCCCCCCCCCCC(=O)[O-])CC1	REAL300018122669	0	68	0.0	-72.67	476.73	14.23	-58.44
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC2=C1CCOC2	REAL300018122670	0	61	0.0	-77.44	462.34	12.94	-64.50
O=C([O-])CCCCCCCCCCC[NH2+]CC1CC1C1=CC=C(F)C=C1	REAL300018122671	0	60	0.0	-77.26	465.70	14.89	-62.37
CC(CC1=COC2=CC=CC=C12)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122672	0	62	0.0	-75.46	479.15	14.66	-60.80
NS(=O)(=O)C1=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122673	0	58	0.0	-86.07	469.73	7.91	-78.16
CCCN1N=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122674	0	59	0.0	-80.42	454.72	12.24	-68.18
CC1=CC=C2C=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])NC2=C1	REAL300018122675	0	60	0.0	-79.84	468.76	13.57	-66.27
O=C([O-])CCCCCCCCCCC[NH2+]CC1=C2CCCN2N=C1	REAL300018122676	0	57	0.0	-78.45	441.98	11.57	-66.88
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NN2CCCC2=C1	REAL300018122677	0	57	0.0	-73.82	442.06	11.48	-62.34
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NC=C(C(F)(F)F)S1	REAL300018122678	0	52	0.0	-79.38	440.86	11.29	-68.09
O=C([O-])CCCCCCCCCCCNCC1=NC=C(C(F)(F)F)S1	REAL300018122678	1	51	-1.0	-45.57	437.98	9.92	-35.65
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC(F)=C1OC(F)F	REAL300018122679	0	57	0.0	-77.98	459.84	12.69	-65.29
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122680	0	61	0.0	-87.78	472.18	14.51	-73.27
O=C([O-])CCCCCCCCCCC[NH2+]C1CCCCC(C2=CC=CC=C2)C1	REAL300018122681	0	69	0.0	-74.94	504.11	16.26	-58.68
CC(C)C1CCC([NH2+]CCCCCCCCCCCC(=O)[O-])C1	REAL300018122682	0	62	0.0	-72.02	457.17	13.74	-58.28
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC2=CC=CN=C2O1	REAL300018122683	0	55	0.0	-82.40	438.16	10.45	-71.95
O=C([O-])CCCCCCCCCCC[NH2+]C1CCCC1C1=CC=C(Cl)C=C1	REAL300018122684	0	63	0.0	-71.86	484.82	16.16	-55.70
CC1=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CC=C1N1C=NC=N1	REAL300018122685	0	62	0.0	-86.69	489.89	16.50	-70.19
CC1CCCC([NH2+]CCCCCCCCCCCC(=O)[O-])CC1	REAL300018122686	0	62	0.0	-72.31	445.93	13.35	-58.96
CCC1CCCC([NH2+]CCCCCCCCCCCC(=O)[O-])CC1	REAL300018122687	0	65	0.0	-72.38	464.45	13.99	-58.39
CC1(C)CCCC([NH2+]CCCCCCCCCCCC(=O)[O-])CC1	REAL300018122688	0	65	0.0	-73.49	455.25	13.56	-59.93
CC(C)(C)C1CCCC([NH2+]CCCCCCCCCCCC(=O)[O-])CC1	REAL300018122689	0	71	0.0	-72.37	494.97	14.83	-57.54
CC1CC([NH2+]CCCCCCCCCCCC(=O)[O-])CC[N@@H+]1C	REAL300018122690	0	62	1.0	-128.82	450.15	12.71	-116.11
CC1CC([NH2+]CCCCCCCCCCCC(=O)[O-])CC[N@H+]1C	REAL300018122690	1	62	1.0	-129.35	442.90	12.30	-117.05
CC1CC([NH2+]CCCCCCCCCCCC(=O)[O-])CCN1C	REAL300018122690	1	61	0.0	-72.62	447.51	10.40	-62.22
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC2=CC(F)=CC=C2O1	REAL300018122691	0	56	0.0	-80.78	449.80	13.56	-67.22
CC([NH2+]CCCCCCCCCCCC(=O)[O-])C1CCCO1	REAL300018122692	0	57	0.0	-69.10	425.08	10.77	-58.33
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(OCC(F)F)C=C1	REAL300018122693	0	60	0.0	-82.21	479.88	13.51	-68.70
COCC1=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122694	0	60	0.0	-75.92	470.57	12.69	-63.23
CN(C)CC1=NC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CS1	REAL300018122695	0	60	0.0	-73.26	478.06	9.66	-63.60
CN(C)CC1=NC(CNCCCCCCCCCCCC(=O)[O-])=CS1	REAL300018122695	1	59	-1.0	-46.92	473.56	8.09	-38.83
CC1=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C(OC(F)F)C=C1C	REAL300018122696	0	63	0.0	-75.78	492.48	13.84	-61.94
CC1=CC=C(CC[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1	REAL300018122697	0	59	0.0	-76.04	458.42	14.42	-61.62
CCCCC(C)C(C)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122698	0	64	0.0	-70.66	466.48	13.87	-56.79
COC1=CC(C)=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1OC	REAL300018122699	0	64	0.0	-80.88	489.04	12.78	-68.10
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC=C1C1CC1	REAL300018122700	0	60	0.0	-74.28	458.54	14.98	-59.30
O=C([O-])CCCCCCCCCCC[NH2+]CCC1=CC=C(F)C=C1F	REAL300018122701	0	56	0.0	-79.15	448.88	13.85	-65.30
CC1=CC(C)=CC(CC[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122702	0	62	0.0	-76.24	479.83	15.07	-61.17
CC(CCC1=CSC=C1)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122703	0	59	0.0	-74.99	462.45	14.03	-60.96
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CNN=C1C1=CSC=C1	REAL300018122704	0	57	0.0	-77.44	462.36	11.83	-65.61
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC(C2=CC=CC=N2)=NN1	REAL300018122705	0	59	0.0	-83.16	471.69	11.21	-71.95
CC(CC1=CN(C)N=C1)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122706	0	59	0.0	-75.52	453.60	12.03	-63.49
CN1N=CC2=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CN=C21	REAL300018122707	0	58	0.0	-87.03	459.81	12.10	-74.93
CC(CCC1=CC=C(F)C=C1F)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122708	0	62	0.0	-79.13	484.34	15.21	-63.92
COCC(CC1CCOCC1)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122709	0	67	0.0	-73.98	493.75	11.18	-62.80
CN1C=C(CCC[NH2+]CCCCCCCCCCCC(=O)[O-])C=N1	REAL300018122710	0	59	0.0	-79.10	461.33	12.31	-66.79
O=C([O-])CCCCCCCCCCC[NH2+]C1CCCC1C1=CC=CC=C1Cl	REAL300018122711	0	63	0.0	-68.76	481.58	16.07	-52.69
CC1CCC2=C(C1)SC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=N2	REAL300018122712	0	62	0.0	-73.65	484.82	13.33	-60.32
CCC1=CN=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])S1	REAL300018122713	0	55	0.0	-73.58	443.69	11.69	-61.89
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(F)N=C1	REAL300018122714	0	52	0.0	-85.08	416.77	11.13	-73.95
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC=C1N1CCCCC1	REAL300018122715	0	68	0.0	-71.37	509.29	15.02	-56.35
O=C([O-])CCCCCCCCCCC[NH2+]C1CCC2COCCC2C1	REAL300018122716	0	64	0.0	-75.64	467.15	12.30	-63.34
CC1(C)CC2(CC([NH2+]CCCCCCCCCCCC(=O)[O-])C2)CO1	REAL300018122717	0	64	0.0	-76.46	479.53	12.52	-63.94
CC1CC2(CC([NH2+]CCCCCCCCCCCC(=O)[O-])C2)CO1	REAL300018122718	0	61	0.0	-76.36	459.19	11.86	-64.50
O=C([O-])CCCCCCCCCCC[NH2+]C1CCOC2=CC=CC=C2C1	REAL300018122719	0	61	0.0	-77.48	460.11	13.23	-64.25
O=C([O-])CCCCCCCCCCC[NH2+]C1CCCC2=C(C=CS2)C1	REAL300018122720	0	60	0.0	-76.44	459.35	14.17	-62.27
CN1C=NC2=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C21	REAL300018122721	0	59	0.0	-83.97	453.91	14.21	-69.76
COC1=CC=C(C)C(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122722	0	60	0.0	-75.32	459.83	12.88	-62.44
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NOC(C2CCC2)=C1	REAL300018122723	0	59	0.0	-75.01	460.66	13.22	-61.79
O=C([O-])CCCCCCCCCCCNCC1=NOC(C2CCC2)=C1	REAL300018122723	1	58	-1.0	-48.25	457.50	11.86	-36.39
CC1(C2=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=NO2)CC1	REAL300018122724	0	59	0.0	-75.30	463.09	13.12	-62.18
CC1(C2=CC(CNCCCCCCCCCCCC(=O)[O-])=NO2)CC1	REAL300018122724	1	58	-1.0	-48.33	459.93	11.76	-36.57
CCC1=CC=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122725	0	59	0.0	-73.79	448.98	14.25	-59.54
CC1=CC(F)=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122726	0	56	0.0	-78.65	443.33	13.70	-64.95
CC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C(C)=C1C	REAL300018122727	0	62	0.0	-73.79	465.06	14.70	-59.09
CC(C)(C)C1=CC=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122728	0	65	0.0	-70.85	468.72	15.15	-55.70
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN=C2CCCCCN12	REAL300018122729	0	63	0.0	-80.27	471.52	13.36	-66.91
COC1=CC=C2SC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CC2=C1	REAL300018122730	0	60	0.0	-78.22	482.44	13.80	-64.42
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CON=C1C1CC1	REAL300018122731	0	56	0.0	-82.28	443.66	12.58	-69.70
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC(C2=CC=CC=C2)=NO1	REAL300018122732	0	59	0.0	-84.47	470.47	14.13	-70.34
CCN1CCC2=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CC=C21	REAL300018122733	0	65	0.0	-76.67	494.80	13.59	-63.08
CC1(C)CC2(CO1)CCC([NH2+]CCCCCCCCCCCC(=O)[O-])CC2	REAL300018122734	0	70	0.0	-75.83	505.26	13.41	-62.42
CSC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1Cl	REAL300018122735	0	57	0.0	-81.06	470.73	14.44	-66.62
CC1=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CC=C1C1CC1	REAL300018122736	0	63	0.0	-74.83	482.53	15.59	-59.24
COC1=CC=CC2=C1CCCC([NH2+]CCCCCCCCCCCC(=O)[O-])C2	REAL300018122737	0	67	0.0	-78.08	494.69	14.36	-63.72
CCOC1=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CC=N1	REAL300018122738	0	59	0.0	-80.86	464.45	10.61	-70.25
CC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1C1CC1	REAL300018122739	0	63	0.0	-75.09	482.54	15.59	-59.50
CC1=NN(C2=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C(C)=C2)C=C1	REAL300018122740	0	66	0.0	-84.13	511.20	15.29	-68.84
CC(C)CC1CCCC1[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122741	0	65	0.0	-71.54	471.36	14.76	-56.78
O=C([O-])CCCCCCCCCCC[NH2+]C1CC(C2CCC2)C1	REAL300018122742	0	60	0.0	-71.96	452.17	13.98	-57.98
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN=C(C2CCOCC2)O1	REAL300018122743	0	63	0.0	-80.43	487.78	9.43	-71.00
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NOC(C2CC2)=C1	REAL300018122744	0	56	0.0	-75.27	444.08	12.70	-62.57
O=C([O-])CCCCCCCCCCCNCC1=NOC(C2CC2)=C1	REAL300018122744	1	55	-1.0	-48.52	440.92	11.34	-37.18
CC1OC2=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C2C1C	REAL300018122745	0	64	0.0	-79.37	488.91	14.07	-65.30
CC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1OC(F)F	REAL300018122746	0	60	0.0	-75.81	474.84	13.29	-62.52
CC(C)C1=CC=C(O)C(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122747	0	63	0.0	-72.87	484.33	12.18	-60.69
CC1=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])NN=C1C(F)(F)F	REAL300018122748	0	56	0.0	-86.85	453.22	10.92	-75.93
O=C([O-])CCCCCCCCCCC[NH2+]C1CCC2(CCC2)CC1	REAL300018122749	0	63	0.0	-72.61	458.23	14.00	-58.61
CC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1O	REAL300018122750	0	57	0.0	-76.79	446.60	10.87	-65.92
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NC(C2CC2)=CS1	REAL300018122751	0	56	0.0	-74.43	451.14	12.18	-62.25
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN(CC2CC2)N=N1	REAL300018122752	0	59	0.0	-79.98	465.04	11.87	-68.11
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C2CCOC2=C1	REAL300018122753	0	58	0.0	-77.39	451.36	12.81	-64.58
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NC2=C(CCCC2)N1	REAL300018122754	0	60	0.0	-77.17	458.46	12.04	-65.13
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C2COCCC2=C1	REAL300018122755	0	61	0.0	-77.50	469.22	13.06	-64.44
CC1=CC=CC(F)=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122756	0	56	0.0	-72.13	437.82	13.51	-58.62
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC=C1C1CCC1	REAL300018122757	0	63	0.0	-74.70	474.92	15.43	-59.27
CN1C=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C(C2CCOCC2)=N1	REAL300018122758	0	67	0.0	-83.17	513.29	12.12	-71.05
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1	REAL300018122759	0	61	0.0	-83.37	479.79	12.82	-70.55
O=C([O-])CCCCCCCCCCC[NH2+]C1CC(COCC2=CC=CC=C2)C1	REAL300018122760	0	67	0.0	-75.33	518.55	14.96	-60.37
CSC1=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122761	0	57	0.0	-75.92	455.72	13.98	-61.94
CC(C)(C)N1N=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122762	0	62	0.0	-79.46	462.43	12.60	-66.86
O=C([O-])CCCCCCCCCCC[NH2+]C1CCC2=CC(Cl)=CC=C2C1	REAL300018122763	0	60	0.0	-79.97	469.53	15.02	-64.95
CC1(C)C2CC([NH2+]CCCCCCCCCCCC(=O)[O-])CC21	REAL300018122764	0	60	0.0	-71.95	440.95	13.51	-58.44
CC(C)C1=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])N(C)N=C1	REAL300018122765	0	62	0.0	-81.86	477.64	12.46	-69.40
CCC([NH2+]CCCCCCCCCCCC(=O)[O-])C(C)CC1=CC=CC=C1	REAL300018122766	0	68	0.0	-73.10	500.22	16.08	-57.02
CCN1C=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=N1	REAL300018122767	0	56	0.0	-72.94	439.91	11.55	-61.39
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(CC2CC2)S1	REAL300018122768	0	60	0.0	-73.37	480.70	15.22	-58.15
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(OC2CC2)C=C1	REAL300018122769	0	61	0.0	-78.27	476.05	13.94	-64.33
CC1=NC=CN1C1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C(C)=C1	REAL300018122770	0	66	0.0	-85.82	510.70	15.98	-69.84
CC1=C(C)N(C2=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C2)C=N1	REAL300018122771	0	66	0.0	-86.16	513.23	16.58	-69.58
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1	REAL300018122772	0	67	0.0	-75.70	510.48	17.00	-58.70
C[NH+](C)CCC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1	REAL300018122773	0	68	1.0	-113.74	516.34	15.71	-98.03
CC1=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])OC2=CC=C(F)C=C12	REAL300018122774	0	59	0.0	-80.51	470.22	14.19	-66.32
CC(CC1=CC=C(Cl)C=C1F)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122775	0	59	0.0	-70.24	469.62	15.10	-55.14
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122776	0	63	0.0	-84.97	495.58	14.09	-70.88
CCCN1C=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=N1	REAL300018122777	0	59	0.0	-72.78	461.41	12.31	-60.47
CC(C)N1C=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=N1	REAL300018122778	0	59	0.0	-72.49	458.57	12.05	-60.44
CC(C)(C)C1=CN=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122779	0	64	0.0	-78.91	486.90	13.47	-65.44
CCC(CC)C(C)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122780	0	61	0.0	-68.93	437.36	13.42	-55.51
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NN(CC(F)(F)F)C=C1	REAL300018122781	0	56	0.0	-77.23	457.79	12.04	-65.19
CN1C(C[NH2+]CCCCCCCCCCCC(=O)[O-])=NC2=C1CCCC2	REAL300018122782	0	63	0.0	-77.64	478.23	13.64	-64.00
CN1C=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C(C(F)(F)F)=N1	REAL300018122783	0	56	0.0	-78.29	453.95	11.81	-66.48
CC1=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=N1	REAL300018122784	0	55	0.0	-73.28	432.07	11.76	-61.52
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC2=CC=CC=C2C=N1	REAL300018122785	0	58	0.0	-74.01	456.66	13.40	-60.61
COC1=NC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CC=C1C	REAL300018122786	0	59	0.0	-76.24	462.81	10.36	-65.88
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC(C(F)F)=C1F	REAL300018122787	0	56	0.0	-77.06	454.10	13.91	-63.15
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC2=C1COCC2	REAL300018122788	0	61	0.0	-77.35	462.24	12.96	-64.39
CCOC1=CC=C(Cl)C=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122789	0	60	0.0	-72.29	482.24	13.77	-58.52
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CNN=C1C1=CC=CC(F)=C1	REAL300018122790	0	60	0.0	-82.05	477.87	12.89	-69.16
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC2=C(CCCC2)O1	REAL300018122791	0	60	0.0	-74.41	459.78	13.80	-60.61
CCC(C)N1N=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122792	0	62	0.0	-81.40	476.82	12.75	-68.65
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN(C2CCCCC2)N=C1	REAL300018122793	0	66	0.0	-77.17	500.16	14.02	-63.15
O=C([O-])CCCCCCCCCCC[NH2+]C1CC2CCCCC2C1	REAL300018122794	0	63	0.0	-72.80	459.94	14.21	-58.59
COC1=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=CC=C1C(C)(C)C	REAL300018122795	0	69	0.0	-71.87	508.86	14.70	-57.17
CN1C=C(Br)N=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122796	0	53	0.0	-81.25	436.87	11.84	-69.41
COC1=CC(C)=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=N1	REAL300018122797	0	59	0.0	-81.00	458.55	10.23	-70.77
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NC2=CC=CC=C2S1	REAL300018122798	0	55	0.0	-76.05	447.17	12.42	-63.63
COC1=CC=CC(C2CC([NH2+]CCCCCCCCCCCC(=O)[O-])C2)=C1	REAL300018122799	0	64	0.0	-77.61	487.82	14.06	-63.55
CC1=NOC(C2CC([NH2+]CCCCCCCCCCCC(=O)[O-])C2)=N1	REAL300018122800	0	58	0.0	-82.02	454.56	10.47	-71.55
O=C([O-])CCCCCCCCCCC[NH2+]C1CC(C2CCOCC2)C1	REAL300018122801	0	64	0.0	-75.27	476.80	12.71	-62.56
CCCN1C=NC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122802	0	59	0.0	-78.12	453.78	13.86	-64.26
O=C([O-])CCCCCCCCCCC[NH2+]CC=CC1=CC=C2OCOC2=C1	REAL300018122803	0	60	0.0	-82.90	472.61	12.92	-69.98
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(CC2CCC2)C=C1	REAL300018122804	0	66	0.0	-74.19	506.62	16.49	-57.70
COC1=CC=C(CC(C)[NH2+]CCCCCCCCCCCC(=O)[O-])C(C)=C1	REAL300018122805	0	66	0.0	-74.44	495.82	14.01	-60.43
CCC1=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=NN1CC	REAL300018122806	0	62	0.0	-75.88	474.87	12.89	-62.99
CC1=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C(C(F)(F)F)=CO1	REAL300018122807	0	56	0.0	-73.91	454.85	12.76	-61.15
CC(F)(F)C1=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122808	0	59	0.0	-78.26	468.71	14.49	-63.77
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(C2=CSC=C2)N=C1	REAL300018122809	0	59	0.0	-81.44	478.43	13.75	-67.69
CN1C=C(C2=NNC=C2C[NH2+]CCCCCCCCCCCC(=O)[O-])C=N1	REAL300018122810	0	60	0.0	-78.37	475.84	10.67	-67.70
COC1=CC=C(CCC(C)[NH2+]CCCCCCCCCCCC(=O)[O-])C(C)=C1	REAL300018122811	0	69	0.0	-78.57	517.33	14.85	-63.72
O=C([O-])CCCCCCCCCCC[NH2+]C1CC2CCCCCC2C1	REAL300018122812	0	66	0.0	-72.98	467.31	14.52	-58.46
CC1CCC([NH2+]CCCCCCCCCCCC(=O)[O-])CC2=CC=CC=C21	REAL300018122813	0	66	0.0	-77.04	476.99	15.23	-61.81
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(C2=CSC=C2)C=C1	REAL300018122814	0	60	0.0	-77.59	481.07	15.39	-62.20
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC2=CC(Cl)=CC=C21	REAL300018122815	0	59	0.0	-80.24	473.18	15.61	-64.63
C=CCC1=CC=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122816	0	60	0.0	-74.68	462.64	14.84	-59.84
COCC1=CC=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122817	0	60	0.0	-77.33	461.94	12.82	-64.51
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C2CCOCC2=C1	REAL300018122818	0	61	0.0	-77.47	469.21	13.06	-64.41
CC1=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])SC2=CC(F)=CC=C12	REAL300018122819	0	59	0.0	-78.99	476.05	15.10	-63.89
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC(C2=CC=NC=C2)=NN1	REAL300018122820	0	59	0.0	-87.20	470.12	11.14	-76.06
COC1=CC=C(F)C(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1OC	REAL300018122821	0	61	0.0	-70.53	480.92	12.29	-58.24
O=C([O-])CCCCCCCCCCC[NH2+]CC=CC1=CC=NC=C1	REAL300018122822	0	56	0.0	-81.17	441.56	12.51	-68.66
CCN1C=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C(C2CC2)=N1	REAL300018122823	0	63	0.0	-78.26	492.19	13.78	-64.48
CCC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])N=C1	REAL300018122824	0	58	0.0	-73.03	453.40	12.56	-60.47
COC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1OCCO	REAL300018122825	0	65	0.0	-84.37	507.48	10.00	-74.37
CN1C=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C(C2=CC=NN2C)=N1	REAL300018122826	0	63	0.0	-79.54	500.23	11.90	-67.64
CC(C)(C)C1=NOC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122827	0	61	0.0	-84.78	463.10	12.73	-72.05
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC2=CN=CC=C2C=C1	REAL300018122828	0	58	0.0	-83.15	456.51	13.45	-69.70
CC1=CC2=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C2O1	REAL300018122829	0	59	0.0	-74.22	464.75	14.12	-60.10
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC(F)=C1C(F)(F)F	REAL300018122830	0	56	0.0	-82.25	449.35	14.07	-68.18
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CON=C1C1CCC1	REAL300018122831	0	59	0.0	-82.52	460.21	13.05	-69.47
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(C(F)(F)F)C=C1F	REAL300018122832	0	56	0.0	-79.49	459.80	14.00	-65.49
CC(C)OC1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1F	REAL300018122833	0	63	0.0	-82.55	491.01	13.89	-68.66
CC1=NN(C2CCCC2)C(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1	REAL300018122834	0	66	0.0	-82.64	503.60	14.05	-68.59
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=NN1CC(F)F	REAL300018122835	0	56	0.0	-86.98	446.40	11.76	-75.22
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC2=C[NH+]=CC=C2N1	REAL300018122836	0	57	1.0	-121.96	445.55	11.63	-110.33
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CN(C2=CC=CC(F)=C2)N=C1	REAL300018122837	0	60	0.0	-80.78	480.74	14.25	-66.53
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NN(C2CCC2)C=C1	REAL300018122838	0	60	0.0	-72.91	461.61	12.55	-60.36
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NN(CC(F)F)C=C1	REAL300018122839	0	56	0.0	-76.30	451.75	11.87	-64.43
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NN(C2CC2(F)F)C=C1	REAL300018122840	0	57	0.0	-77.05	461.42	12.41	-64.64
CC1=CN(C)C(C[NH2+]CCCCCCCCCCCC(=O)[O-])=N1	REAL300018122841	0	56	0.0	-77.69	437.08	11.93	-65.76
O=C([O-])CCCCCCCCCCC[NH2+]C1CC2CCCC(C2)C1	REAL300018122842	0	63	0.0	-72.80	449.20	13.76	-59.04
O=C([O-])CCCCCCCCCCC[NH2+]CC1=NN(C2CCCC2)C=C1	REAL300018122843	0	63	0.0	-72.32	481.27	13.33	-58.99
O=C([O-])CCCCCCCCCCC[NH2+]CC1=C2OC=CC2=C(F)C=C1	REAL300018122844	0	56	0.0	-80.02	449.27	13.36	-66.66
O=C([O-])CCCCCCCCCCC[NH2+]CC1=C2OC=CC2=CC(Cl)=C1	REAL300018122845	0	56	0.0	-76.31	459.58	13.80	-62.51
O=C([O-])CCCCCCCCCCC[NH2+]CC=CC1=CC=CC=C1	REAL300018122846	0	57	0.0	-76.29	446.55	14.27	-62.02
COC1=CC=C2SC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=NC2=C1	REAL300018122847	0	59	0.0	-78.55	476.69	11.70	-66.85
CN1N=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1C1=CC=CO1	REAL300018122848	0	60	0.0	-77.08	477.13	12.29	-64.79
O=C([O-])CCCCCCCCCCC[NH2+]CC1=C(Cl)C=CC2=C1OCO2	REAL300018122849	0	56	0.0	-71.21	455.58	12.04	-59.17
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(C2CCCCC2)C=C1	REAL300018122850	0	69	0.0	-74.30	517.36	16.78	-57.52
CC1=NN(C2CCC2)C=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122851	0	63	0.0	-78.10	483.25	13.34	-64.76
COC1=CC=CC=C1C=CC[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122852	0	61	0.0	-76.15	474.92	13.62	-62.53
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(C2=CC=CC=N2)N=C1	REAL300018122853	0	61	0.0	-83.22	484.69	13.31	-69.91
CN1N=C(C2=CC=CO2)C=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122854	0	60	0.0	-86.02	478.81	12.22	-73.80
CC(C)(C)N1CCCC([NH2+]CCCCCCCCCCCC(=O)[O-])C1	REAL300018122855	0	67	0.0	-71.96	478.72	11.47	-60.49
CC(C)(C)[N@@H+]1CCCC([NH2+]CCCCCCCCCCCC(=O)[O-])C1	REAL300018122855	1	68	1.0	-134.35	473.71	13.96	-120.39
CC(C)(C)[N@H+]1CCCC([NH2+]CCCCCCCCCCCC(=O)[O-])C1	REAL300018122855	1	68	1.0	-134.31	473.71	13.96	-120.35
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(CC2=CC=CC=C2)C=C1	REAL300018122856	0	66	0.0	-75.87	518.30	17.43	-58.44
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC(C2=CC=CC=C2)=CC=N1	REAL300018122857	0	62	0.0	-75.78	485.10	14.57	-61.21
CC1=CC=C(C2CCC([NH2+]CCCCCCCCCCCC(=O)[O-])CC2)C=C1	REAL300018122858	0	69	0.0	-75.46	513.04	16.48	-58.98
COC1=CC(C)=CC(OC)=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122859	0	64	0.0	-66.74	493.22	12.34	-54.40
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(CF)C=C1	REAL300018122860	0	56	0.0	-77.42	443.49	13.79	-63.63
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C2SC=CC2=C1	REAL300018122861	0	56	0.0	-79.89	452.43	14.34	-65.55
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1	REAL300018122862	0	62	0.0	-81.20	484.92	14.63	-66.57
CC(CC1=CN(C)N=C1)[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122863	0	59	0.0	-75.52	453.60	12.03	-63.49
O=C([O-])CCCCCCCCCCC[NH2+]C1CC2CC=CCC2C1	REAL300018122864	0	61	0.0	-74.15	450.75	14.09	-60.06
CC1=CC=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1C(F)(F)F	REAL300018122865	0	59	0.0	-76.62	460.35	14.58	-62.04
C=CCN1C=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=N1	REAL300018122866	0	57	0.0	-77.96	452.65	12.20	-65.76
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC2=NNC=C2C=C1	REAL300018122867	0	56	0.0	-79.76	441.75	11.68	-68.08
CCC(C)C1=CC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=C1	REAL300018122868	0	65	0.0	-74.25	494.17	15.56	-58.69
O=C([O-])CCCCCCCCCCC[NH2+]C1CCC2(C1)CCOCC2	REAL300018122869	0	64	0.0	-76.48	465.75	12.22	-64.26
CN1C(CC2=CC=CC=C2)=CN=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122870	0	66	0.0	-79.08	514.99	15.49	-63.59
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=CC2=C1CCCC2	REAL300018122871	0	63	0.0	-75.47	470.90	15.33	-60.14
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122872	0	60	0.0	-80.50	476.00	14.87	-65.63
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(N2C=CN=N2)C=C1	REAL300018122873	0	59	0.0	-89.54	467.87	12.88	-76.66
CC1=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C=CC2=CC=CC=C21	REAL300018122874	0	62	0.0	-77.22	472.48	15.72	-61.50
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122875	0	71	0.0	-77.61	540.69	14.62	-62.99
COC1=C2C=CNC2=CC=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122876	0	61	0.0	-73.89	476.44	12.39	-61.50
O=C([O-])CCCCCCCCCCC[NH2+]CC1=CC=C(N2CCC(O)C2)C=C1	REAL300018122877	0	66	0.0	-77.25	503.11	9.97	-67.28
CCCN1N=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=C1C	REAL300018122878	0	62	0.0	-77.39	480.18	12.82	-64.57
CC1=CC(C[NH2+]CCCCCCCCCCCC(=O)[O-])=CN=C1N1C=CC=N1	REAL300018122879	0	62	0.0	-85.81	487.64	14.31	-71.50
O=C([O-])CCCCCCCCCCC[NH2+]C1CCC1CC1=CC=CC=C1	REAL300018122880	0	63	0.0	-75.41	479.11	15.86	-59.55
CCCN1N=C(C)C=C1C[NH2+]CCCCCCCCCCCC(=O)[O-]	REAL300018122881	0	62	0.0	-82.00	481.46	12.78	-69.22
CN1C=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])C(C2CCC2)=N1	REAL300018122882	0	63	0.0	-79.24	486.67	13.37	-65.87
CC(C)(C)C1=NC=C(C[NH2+]CCCCCCCCCCCC(=O)[O-])O1	REAL300018122883	0	61	0.0	-77.76	474.70	10.46	-67.30
C[C@@H]1CN(CC2=CN(C3=CC=C(F)C(Cl)=C3)N=N2)C[C@@H](C(=O)[O-])O1	REAL300018122884	0	39	-1.0	-59.95	340.04	6.54	-53.41
C[C@@H]1CN(CC2=CC(Cl)=CC3=C2OCC3)C[C@@H](C(=O)[O-])O1	REAL300018122885	0	38	-1.0	-51.24	317.02	6.37	-44.87
C[C@@H]1CN(CC2=NC=C(Br)C=C2Br)C[C@@H](C(=O)[O-])O1	REAL300018122886	0	32	-1.0	-49.73	298.91	5.52	-44.21
COC1=CC=C(OC2=CC=C(CN3C[C@@H](C)O[C@H](C(=O)[O-])C3)C=C2)C=C1	REAL300018122887	0	48	-1.0	-52.97	383.35	8.20	-44.77
COC1=CC=C(OC2=CC=C(C[N@@H+]3C[C@@H](C)O[C@H](C(=O)[O-])C3)C=C2)C=C1	REAL300018122887	1	49	0.0	-61.39	381.88	10.08	-51.31
COC1=CC=C(OC2=CC=C(C[N@H+]3C[C@@H](C)O[C@H](C(=O)[O-])C3)C=C2)C=C1	REAL300018122887	1	49	0.0	-49.23	381.71	9.96	-39.27
C[C@@H]1CN(CC2=CN(C)N=C2C2CCCCC2)C[C@@H](C(=O)[O-])O1	REAL300018122888	0	49	-1.0	-52.09	371.79	7.55	-44.54
C[C@@H]1CN(CC2=CN(CC3=CC=CN=C3)N=N2)C[C@@H](C(=O)[O-])O1	REAL300018122889	0	41	-1.0	-64.81	337.54	4.71	-60.10
C[C@@H]1CN(CC2=CN(C3=CC=C(Cl)C(Cl)=C3)N=N2)C[C@@H](C(=O)[O-])O1	REAL300018122890	0	39	-1.0	-59.67	349.35	6.95	-52.72
C[C@@H]1CN(CC2=CC=C(OCC(F)(F)F)C(F)=C2)C[C@@H](C(=O)[O-])O1	REAL300018122891	0	40	-1.0	-50.29	339.63	6.56	-43.73
C[C@@H]1CN(CC2=C(Br)C=CS2)C[C@@H](C(=O)[O-])O1	REAL300018122892	0	30	-1.0	-47.67	272.12	5.48	-42.19
C[C@@H]1CN(CC2=CC(Br)=CC3=C2OCC3)C[C@@H](C(=O)[O-])O1	REAL300018122893	0	38	-1.0	-51.17	321.58	6.49	-44.68
C[C@@H]1CN(CC2=CN=C(C3=CC=C(Cl)C=C3)S2)C[C@@H](C(=O)[O-])O1	REAL300018122894	0	39	-1.0	-50.79	345.38	7.58	-43.21
C[C@@H]1CN(CC2=C(F)C=CC=C2OC(F)(F)F)C[C@@H](C(=O)[O-])O1	REAL300018122895	0	37	-1.0	-50.91	311.21	5.97	-44.94
C[C@@H]1C[N@H+](CC2=CC=C3C(=C2)CCN3CC2=CC=CC=C2)C[C@@H](C(=O)[O-])O1	REAL300018122896	0	53	0.0	-44.88	400.65	11.31	-33.57
C[C@@H]1C[N@@H+](CC2=CC=C3C(=C2)CCN3CC2=CC=CC=C2)C[C@@H](C(=O)[O-])O1	REAL300018122896	1	53	0.0	-57.88	400.71	11.44	-46.44
C[C@@H]1CN(CC2=CC=C3C(=C2)CCN3CC2=CC=CC=C2)C[C@@H](C(=O)[O-])O1	REAL300018122896	1	52	-1.0	-53.11	400.92	9.52	-43.59
C[C@@H]1CN(CC2=CN(C3=CC=C(C(F)(F)F)C=C3)N=C2)C[C@@H](C(=O)[O-])O1	REAL300018122897	0	43	-1.0	-54.45	361.57	8.17	-46.28
CC1=CC=CC=C1N1C=C(CN2C[C@@H](C)O[C@H](C(=O)[O-])C2)N=N1	REAL300018122898	0	42	-1.0	-63.81	338.62	6.86	-56.95
COCCOCC1=CC=C(CN2C[C@@H](C)O[C@H](C(=O)[O-])C2)C=C1	REAL300018122899	0	47	-1.0	-53.55	373.03	5.76	-47.79
COCCOCC1=CC=C(C[N@@H+]2C[C@@H](C)O[C@H](C(=O)[O-])C2)C=C1	REAL300018122899	1	48	0.0	-58.14	374.18	7.89	-50.25
COCCOCC1=CC=C(C[N@H+]2C[C@@H](C)O[C@H](C(=O)[O-])C2)C=C1	REAL300018122899	1	48	0.0	-45.51	374.08	7.78	-37.73
C[C@@H]1CN(CC2=C(Cl)C=C(Cl)C=C2N(C)C)C[C@@H](C(=O)[O-])O1	REAL300018122900	0	41	-1.0	-49.50	344.93	6.70	-42.80
C[C@@H]1C[N@H+](CC2=CC=C(C3CCCC3)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122901	0	47	0.0	-41.76	347.76	11.03	-30.73
C[C@@H]1C[N@@H+](CC2=CC=C(C3CCCC3)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122901	1	47	0.0	-53.89	347.91	11.15	-42.74
C[C@@H]1CN(CC2=CC=C(C3CCCC3)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122901	1	46	-1.0	-50.42	347.68	9.20	-41.22
C[C@@H]1C[N@H+](CC2=CC=CC=C2C2=CC=NN2C)C[C@@H](C(=O)[O-])O1	REAL300018122902	0	44	0.0	-46.15	338.36	8.75	-37.40
C[C@@H]1C[N@@H+](CC2=CC=CC=C2C2=CC=NN2C)C[C@@H](C(=O)[O-])O1	REAL300018122902	1	44	0.0	-48.91	337.27	8.83	-40.08
C[C@@H]1CN(CC2=CC=CC=C2C2=CC=NN2C)C[C@@H](C(=O)[O-])O1	REAL300018122902	1	43	-1.0	-50.20	339.20	6.97	-43.23
C[C@@H]1CN(CC2=C(Cl)C=CC=C2N2CCOCC2)C[C@@H](C(=O)[O-])O1	REAL300018122903	0	46	-1.0	-50.46	360.29	5.54	-44.92
CC1CN(C2=CC=CC=C2CN2C[C@@H](C)O[C@H](C(=O)[O-])C2)CCO1	REAL300018122904	0	49	-1.0	-48.88	372.39	6.17	-42.71
CC1CN(C2=CC=CC=C2C[N@@H+]2C[C@@H](C)O[C@H](C(=O)[O-])C2)CCO1	REAL300018122904	1	50	0.0	-49.18	369.52	8.47	-40.71
CC1CN(C2=CC=CC=C2C[N@H+]2C[C@@H](C)O[C@H](C(=O)[O-])C2)CCO1	REAL300018122904	1	50	0.0	-40.54	369.63	8.32	-32.22
CC1=C(CN2C[C@@H](C)O[C@H](C(=O)[O-])C2)N2C(C3CC3)=CSC2=N1	REAL300018122905	0	43	-1.0	-58.64	344.78	7.67	-50.97
CC1=CC=CC=C1C1=CC=CC=C1C[N@H+]1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122906	0	47	0.0	-35.83	351.31	11.77	-24.06
CC1=CC=CC=C1C1=CC=CC=C1C[N@@H+]1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122906	1	47	0.0	-45.95	354.16	11.82	-34.13
CC1=CC=CC=C1C1=CC=CC=C1CN1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122906	1	46	-1.0	-50.45	355.47	9.72	-40.73
CC1=NN(C2=CC=CC(F)=C2)C=C1CN1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122907	0	43	-1.0	-54.01	350.55	7.82	-46.19
CC1=CC(CN2C[C@@H](C)O[C@H](C(=O)[O-])C2)=CC=C1C(F)(F)F	REAL300018122908	0	39	-1.0	-49.69	316.88	7.30	-42.39
CC1=CC(C[N@H+]2C[C@@H](C)O[C@H](C(=O)[O-])C2)=CC=C1C(F)(F)F	REAL300018122908	1	40	0.0	-47.38	317.94	9.33	-38.05
CC1=CC(C[N@@H+]2C[C@@H](C)O[C@H](C(=O)[O-])C2)=CC=C1C(F)(F)F	REAL300018122908	1	40	0.0	-60.06	318.08	9.44	-50.62
C[C@@H]1CN(CC2=CN=NN2C2=CC=CC=C2)C[C@@H](C(=O)[O-])O1	REAL300018122909	0	39	-1.0	-55.27	309.45	5.33	-49.94
C[C@@H]1CN(CC2=CC=C(OC3=CC=C(F)C=C3)N=C2)C[C@@H](C(=O)[O-])O1	REAL300018122910	0	43	-1.0	-50.98	355.61	6.20	-44.78
COC1=CC=C(C2=CC(CN3C[C@@H](C)O[C@H](C(=O)[O-])C3)=CC3=C2OCO3)C=N1	REAL300018122911	0	49	-1.0	-56.19	396.34	4.83	-51.36
COC1=CC=C(C2=CC(C[N@@H+]3C[C@@H](C)O[C@H](C(=O)[O-])C3)=CC3=C2OCO3)C=N1	REAL300018122911	1	50	0.0	-66.05	397.60	6.97	-59.08
COC1=CC=C(C2=CC(C[N@H+]3C[C@@H](C)O[C@H](C(=O)[O-])C3)=CC3=C2OCO3)C=N1	REAL300018122911	1	50	0.0	-53.49	397.41	6.84	-46.65
CCCCOC1=CC=CC=C1CN1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122912	0	46	-1.0	-53.47	347.99	7.68	-45.79
CCCCOC1=CC=CC=C1C[N@@H+]1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122912	1	47	0.0	-47.67	357.72	9.85	-37.82
CCCCOC1=CC=CC=C1C[N@H+]1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122912	1	47	0.0	-37.90	351.89	9.88	-28.02
C[C@@H]1CN(CC2=CC=CC(Br)=C2)C[C@@H](C(=O)[O-])O1	REAL300018122913	0	33	-1.0	-47.83	283.74	6.40	-41.43
C[C@@H]1CN(CC2=CC=CC=C2C(F)(F)F)C[C@@H](C(=O)[O-])O1	REAL300018122914	0	36	-1.0	-48.06	294.12	7.74	-40.32
CCOC1=CC=C(CN2C[C@@H](C)O[C@H](C(=O)[O-])C2)C=C1OC	REAL300018122915	0	44	-1.0	-52.44	344.02	6.11	-46.33
C[C@@H]1CN(CC2=CC=C(C3=CC=C(F)C=C3)O2)C[C@@H](C(=O)[O-])O1	REAL300018122916	0	40	-1.0	-54.80	330.46	7.92	-46.88
C[C@@H]1C[N@H+](CC2=CC=C(C3=CC=C(F)C=C3)O2)C[C@@H](C(=O)[O-])O1	REAL300018122916	1	41	0.0	-47.33	330.84	9.82	-37.51
C[C@@H]1C[N@@H+](CC2=CC=C(C3=CC=C(F)C=C3)O2)C[C@@H](C(=O)[O-])O1	REAL300018122916	1	41	0.0	-60.25	331.93	10.03	-50.22
C[C@@H]1CN(CC2=CC(Br)=CS2)C[C@@H](C(=O)[O-])O1	REAL300018122917	0	30	-1.0	-48.06	275.26	5.76	-42.30
C[C@@H]1CN(CC2=CSC(C3=CC=C(F)C=C3)=N2)C[C@@H](C(=O)[O-])O1	REAL300018122918	0	39	-1.0	-55.32	334.24	6.97	-48.35
C[C@@H]1C[N@H+](CC2=CC=C(N3C=CC=N3)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122919	0	41	0.0	-49.72	321.88	9.02	-40.70
C[C@@H]1C[N@@H+](CC2=CC=C(N3C=CC=N3)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122919	1	41	0.0	-60.14	322.12	9.15	-50.99
C[C@@H]1CN(CC2=CC=C(N3C=CC=N3)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122919	1	40	-1.0	-52.51	321.86	7.20	-45.31
COC1=NC2=CC=CC=C2C=C1CN1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122920	0	42	-1.0	-59.22	328.21	4.86	-54.36
C[C@@H]1CN(CC2=CC(C(F)(F)F)=CC=C2Cl)C[C@@H](C(=O)[O-])O1	REAL300018122921	0	36	-1.0	-48.53	318.47	7.59	-40.94
C[C@@H]1CN(CC2=CC=C(F)C(C(F)(F)F)=C2)C[C@@H](C(=O)[O-])O1	REAL300018122922	0	36	-1.0	-47.87	307.76	7.05	-40.82
C[C@@H]1CN(CC2=CC(Cl)=CC=C2Cl)C[C@@H](C(=O)[O-])O1	REAL300018122923	0	33	-1.0	-47.72	296.46	7.11	-40.61
C[C@@H]1CN(CC2=CC=C(F)C=C2C(F)(F)F)C[C@@H](C(=O)[O-])O1	REAL300018122924	0	36	-1.0	-46.99	300.56	7.80	-39.19
C[C@@H]1CN(CC2=CC(F)=CC(C(F)(F)F)=C2)C[C@@H](C(=O)[O-])O1	REAL300018122925	0	36	-1.0	-49.23	307.63	6.88	-42.35
C[C@@H]1CN(CC2=CC(F)=CC=C2Br)C[C@@H](C(=O)[O-])O1	REAL300018122926	0	33	-1.0	-48.18	289.96	6.84	-41.34
C[C@@H]1CN(CC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C[C@@H](C(=O)[O-])O1	REAL300018122927	0	39	-1.0	-49.70	341.30	7.99	-41.71
C[C@@H]1C[N@H+](CC2=CC=CC(C3=CC=CC=N3)=C2)C[C@@H](C(=O)[O-])O1	REAL300018122928	0	43	0.0	-46.69	335.31	9.69	-37.00
C[C@@H]1C[N@@H+](CC2=CC=CC(C3=CC=CC=N3)=C2)C[C@@H](C(=O)[O-])O1	REAL300018122928	1	43	0.0	-60.77	335.34	9.82	-50.95
C[C@@H]1CN(CC2=CC=CC(C3=CC=CC=N3)=C2)C[C@@H](C(=O)[O-])O1	REAL300018122928	1	42	-1.0	-53.41	334.14	7.68	-45.73
CC1=NN(C(C)(C)C)C(C)=C1CN1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122929	0	48	-1.0	-57.01	343.57	5.65	-51.36
C[C@@H]1CN(CC2=CC(Br)=CC(C(F)(F)F)=C2)C[C@@H](C(=O)[O-])O1	REAL300018122930	0	36	-1.0	-48.36	322.51	7.42	-40.94
CC1=CC=C(CN2C[C@@H](C)O[C@H](C(=O)[O-])C2)C(Br)=C1	REAL300018122931	0	36	-1.0	-47.77	304.37	7.17	-40.60
C[C@@H]1CN(CC2=NC=CC=C2C(F)(F)F)C[C@@H](C(=O)[O-])O1	REAL300018122932	0	35	-1.0	-51.55	290.29	5.48	-46.07
COC1=CC=C2OC(CN3C[C@@H](C)O[C@H](C(=O)[O-])C3)=CC2=C1	REAL300018122933	0	40	-1.0	-56.15	321.16	5.77	-50.38
COC1=CC=C2OC(C[N@@H+]3C[C@@H](C)O[C@H](C(=O)[O-])C3)=CC2=C1	REAL300018122933	1	41	0.0	-61.50	322.61	7.90	-53.60
COC1=CC=C2OC(C[N@H+]3C[C@@H](C)O[C@H](C(=O)[O-])C3)=CC2=C1	REAL300018122933	1	41	0.0	-49.73	321.45	7.68	-42.05
CC1=CC=C(CN2C[C@@H](C)O[C@H](C(=O)[O-])C2)C=C1Br	REAL300018122934	0	36	-1.0	-51.59	301.98	6.99	-44.60
C[C@@H]1CN(CC2=NC3=CC=C(Cl)C=C3N2C)C[C@@H](C(=O)[O-])O1	REAL300018122935	0	39	-1.0	-52.74	321.87	6.43	-46.31
C[C@@H]1CN(CC2=CC=C(OC(F)F)C(F)=C2)C[C@@H](C(=O)[O-])O1	REAL300018122936	0	37	-1.0	-52.92	307.96	5.45	-47.47
CC1=NN2C(=NC(C)=C2CN2C[C@@H](C)O[C@H](C(=O)[O-])C2)S1	REAL300018122937	0	38	-1.0	-57.65	314.33	4.95	-52.70
C[C@@H]1CN(CC2=CC=CC(OCC3=CC=C(F)C=C3)=C2)C[C@@H](C(=O)[O-])O1	REAL300018122938	0	47	-1.0	-50.82	380.13	9.15	-41.67
C[C@@H]1C[N@H+](CC2=CC=CC(OCC3=CC=C(F)C=C3)=C2)C[C@@H](C(=O)[O-])O1	REAL300018122938	1	48	0.0	-45.77	381.27	11.16	-34.61
C[C@@H]1C[N@@H+](CC2=CC=CC(OCC3=CC=C(F)C=C3)=C2)C[C@@H](C(=O)[O-])O1	REAL300018122938	1	48	0.0	-55.17	381.31	11.28	-43.89
C[C@@H]1CN(CC2=NC3=CC(Cl)=CC=C3N2C)C[C@@H](C(=O)[O-])O1	REAL300018122939	0	39	-1.0	-52.70	321.85	6.43	-46.27
CC(CN1C[C@@H](C)O[C@H](C(=O)[O-])C1)C1=CC=CC(Br)=C1	REAL300018122940	0	39	-1.0	-50.15	323.52	8.25	-41.90
COC1=CC(Cl)=C(CN2C[C@@H](C)O[C@H](C(=O)[O-])C2)C=C1Cl	REAL300018122941	0	37	-1.0	-50.04	323.41	6.10	-43.94
C[C@@H]1CN(CC2=CC=C(C3=CC=NC=C3)C=C2F)C[C@@H](C(=O)[O-])O1	REAL300018122942	0	42	-1.0	-50.01	339.52	7.70	-42.31
C[C@@H]1CN(CC2=CN(CC3=CC=CC=C3)N=C2C(C)(C)C)C[C@@H](C(=O)[O-])O1	REAL300018122943	0	55	-1.0	-53.21	418.63	11.15	-42.06
C[C@@H]1CN(CC2=CN(C3=CC=CC=C3Cl)N=C2C(C)(C)C)C[C@@H](C(=O)[O-])O1	REAL300018122944	0	52	-1.0	-51.77	400.84	9.38	-42.39
C[C@@H]1CN(CC2=NC3=C(CC(C)(C)CC3)S2)C[C@@H](C(=O)[O-])O1	REAL300018122945	0	45	-1.0	-51.92	346.61	6.43	-45.49
C[C@@H]1CN(CC2=CN=C(C3CCCO3)S2)C[C@@H](C(=O)[O-])O1	REAL300018122946	0	40	-1.0	-51.98	326.31	4.04	-47.94
COC1=C(Br)C=C(CN2C[C@@H](C)O[C@H](C(=O)[O-])C2)S1	REAL300018122947	0	34	-1.0	-49.51	306.72	5.22	-44.29
C[C@@H]1CN(CC2=CN=CC(Br)=C2)C[C@@H](C(=O)[O-])O1	REAL300018122948	0	32	-1.0	-50.45	278.64	4.55	-45.90
CCN1N=C(CN2C[C@@H](C)O[C@H](C(=O)[O-])C2)C2=CC=CC=C21	REAL300018122949	0	42	-1.0	-54.14	332.88	6.44	-47.70
C[C@@H]1C[N@H+](CCCCC2=CC=CC(C(F)(F)F)=C2)C[C@@H](C(=O)[O-])O1	REAL300018122950	0	46	0.0	-41.91	368.11	11.25	-30.66
C[C@@H]1C[N@@H+](CCCCC2=CC=CC(C(F)(F)F)=C2)C[C@@H](C(=O)[O-])O1	REAL300018122950	1	46	0.0	-56.46	367.93	11.34	-45.12
COC1=CC=C(C2=CC=NC=C2)C=C1CN1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122951	0	46	-1.0	-53.71	361.25	6.84	-46.87
COC1=CC=C(C2=CC=NC=C2)C=C1C[N@@H+]1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122951	1	47	0.0	-54.18	362.15	9.00	-45.18
COC1=CC=C(C2=CC=NC=C2)C=C1C[N@H+]1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122951	1	47	0.0	-43.56	356.31	9.03	-34.53
CCS(=O)(=O)C1=C(Cl)C=CC=C1CN1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122952	0	42	-1.0	-55.49	348.15	6.68	-48.81
C[C@@H]1C[N@H+](CCCC2=CC=C3OCCC3=C2)C[C@@H](C(=O)[O-])O1	REAL300018122953	0	45	0.0	-46.67	343.46	9.29	-37.38
C[C@@H]1C[N@@H+](CCCC2=CC=C3OCCC3=C2)C[C@@H](C(=O)[O-])O1	REAL300018122953	1	45	0.0	-59.38	343.51	9.40	-49.98
COC1=C(Br)C=CC=C1CN1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122954	0	37	-1.0	-47.49	310.52	7.00	-40.49
C[C@@H]1CN(CC2=CN(CC3=CC=C(F)C=C3)N=C2)C[C@@H](C(=O)[O-])O1	REAL300018122955	0	43	-1.0	-56.41	354.68	7.69	-48.72
C[C@@H]1CN(CCCC2=C(F)C=CC=C2Cl)C[C@@H](C(=O)[O-])O1	REAL300018122956	0	39	-1.0	-51.17	326.59	8.05	-43.12
CC1=NC2=CC=C(C[N@H+]3C[C@@H](C)O[C@H](C(=O)[O-])C3)C=C2C=C1	REAL300018122957	0	42	0.0	-51.04	326.15	8.78	-42.26
CC1=NC2=CC=C(C[N@@H+]3C[C@@H](C)O[C@H](C(=O)[O-])C3)C=C2C=C1	REAL300018122957	1	42	0.0	-64.26	326.27	8.91	-55.35
CC1=NC2=CC=C(CN3C[C@@H](C)O[C@H](C(=O)[O-])C3)C=C2C=C1	REAL300018122957	1	41	-1.0	-56.41	325.12	6.77	-49.64
C[C@@H]1CN(CC2=CC=C(Br)O2)C[C@@H](C(=O)[O-])O1	REAL300018122958	0	30	-1.0	-52.65	266.26	4.81	-47.84
CC1=CC(C(F)(F)F)=CC=C1C[N@H+]1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122959	0	40	0.0	-47.75	318.79	9.48	-38.27
CC1=CC(C(F)(F)F)=CC=C1C[N@@H+]1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122959	1	40	0.0	-58.05	318.55	9.59	-48.46
CC1=CC(C(F)(F)F)=CC=C1CN1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122959	1	39	-1.0	-49.43	319.41	7.78	-41.65
COC1=CC=C2N=C(CN3C[C@@H](C)O[C@H](C(=O)[O-])C3)SC2=C1	REAL300018122960	0	39	-1.0	-55.39	324.12	4.59	-50.80
C[C@@H]1CN(CC2=CC(Br)=C(Cl)S2)C[C@@H](C(=O)[O-])O1	REAL300018122961	0	30	-1.0	-48.50	290.18	6.15	-42.35
COCCN(C)C1=CC=C(CN2C[C@@H](C)O[C@H](C(=O)[O-])C2)C=N1	REAL300018122962	0	47	-1.0	-52.61	364.34	5.77	-46.84
CC(C)N(C)C1=CC=C(CN2C[C@@H](C)O[C@H](C(=O)[O-])C2)C=N1	REAL300018122963	0	46	-1.0	-51.72	349.24	7.07	-44.65
C[C@@H]1CN(CC2=CC=C(OCC3CC3)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122964	0	44	-1.0	-50.60	346.48	7.80	-42.80
C[C@@H]1C[N@H+](CC2=CC=C(OCC3CC3)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122964	1	45	0.0	-45.51	346.61	9.63	-35.88
C[C@@H]1C[N@@H+](CC2=CC=C(OCC3CC3)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122964	1	45	0.0	-56.19	346.79	9.75	-46.44
C[C@@H]1CN(CC2=NC=CN2C2=CC=CC=C2)C[C@@H](C(=O)[O-])O1	REAL300018122965	0	40	-1.0	-57.57	320.82	8.59	-48.98
C[C@@H]1CN(CC2=NNC=C2C2=CC=CC=C2)C[C@@H](C(=O)[O-])O1	REAL300018122966	0	40	-1.0	-55.25	321.73	6.52	-48.73
C[C@@H]1CN(CC2=CC=C(Cl)C(Br)=C2)C[C@@H](C(=O)[O-])O1	REAL300018122967	0	33	-1.0	-47.78	298.61	6.87	-40.91
C[C@@H]1CN(CC2=CC(Cl)=CC(F)=C2[O-])C[C@@H](C(=O)[O-])O1	REAL300018122968	0	33	-2.0	-97.54	295.16	4.64	-92.90
C[C@@H]1CN(CC2=CC(Cl)=CC(F)=C2O)C[C@@H](C(=O)[O-])O1	REAL300018122968	1	34	-1.0	-50.46	297.49	3.79	-46.67
C[C@@H]1CN(CC2=CC=C(Br)C3=CC=CN=C23)C[C@@H](C(=O)[O-])O1	REAL300018122969	0	38	-1.0	-54.65	313.67	7.13	-47.52
COC1=CC(Br)=C(CN2C[C@@H](C)O[C@H](C(=O)[O-])C2)C=C1O	REAL300018122970	0	38	-1.0	-49.59	322.74	3.72	-45.87
CC(C)SC1=CC(Br)=CC=C1CN1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122971	0	43	-1.0	-48.10	361.24	8.92	-39.18
C[C@@H]1CN(CC2=CC=C(OC3=CC=CC=C3)O2)C[C@@H](C(=O)[O-])O1	REAL300018122972	0	41	-1.0	-56.73	330.55	7.69	-49.04
COC1=CC(C2=CC=CC=C2)=CC=C1CN1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122973	0	47	-1.0	-52.19	367.14	8.78	-43.41
COC1=CC(C2=CC=CC=C2)=CC=C1C[N@@H+]1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122973	1	48	0.0	-50.86	366.92	10.77	-40.09
COC1=CC(C2=CC=CC=C2)=CC=C1C[N@H+]1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122973	1	48	0.0	-41.59	361.24	10.80	-30.79
C[C@@H]1CN(CC2=CC=C(SC(F)F)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122974	0	37	-1.0	-53.41	312.30	7.06	-46.35
C[C@@H]1C[N@H+](CC2=CC=C(SC(F)F)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122974	1	38	0.0	-46.90	313.34	9.08	-37.82
C[C@@H]1C[N@@H+](CC2=CC=C(SC(F)F)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122974	1	38	0.0	-59.81	313.49	9.20	-50.61
CC1=CC=C(N2C(Cl)=C(CN3C[C@@H](C)O[C@H](C(=O)[O-])C3)N=C2N(C)C)C=C1	REAL300018122975	0	51	-1.0	-56.83	421.32	9.58	-47.25
C[C@@H]1CN(CC2=CC=C(SC3=CC=CC=N3)O2)C[C@@H](C(=O)[O-])O1	REAL300018122976	0	40	-1.0	-59.48	339.89	7.12	-52.36
C[C@@H]1CN(CC2=CC=C(OC3=CC=CC(F)=C3)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122977	0	44	-1.0	-52.10	358.61	8.90	-43.20
C[C@@H]1C[N@H+](CC2=CC=C(OC3=CC=CC(F)=C3)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122977	1	45	0.0	-48.31	358.64	10.73	-37.58
C[C@@H]1C[N@@H+](CC2=CC=C(OC3=CC=CC(F)=C3)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122977	1	45	0.0	-59.63	360.45	10.92	-48.71
C[C@@H]1C[N@H+](CCC2=CC=C(C(C)(C)C)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122978	0	49	0.0	-39.00	362.26	11.00	-28.00
C[C@@H]1C[N@@H+](CCC2=CC=C(C(C)(C)C)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122978	1	49	0.0	-52.58	362.40	11.10	-41.48
C[C@@H]1CN(CCC2=CC=C(C(C)(C)C)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122978	1	48	-1.0	-48.54	362.03	9.15	-39.39
CCOC1=C(Cl)C=CC=C1CN1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122979	0	40	-1.0	-50.20	331.26	6.70	-43.50
C[C@@H]1CN(CC2=C(Br)C=NN2C)C[C@@H](C(=O)[O-])O1	REAL300018122980	0	33	-1.0	-53.20	280.64	3.75	-49.45
C[C@@H]1CN(CC2=CN=C(C3=CC=CO3)S2)C[C@@H](C(=O)[O-])O1	REAL300018122981	0	36	-1.0	-55.62	310.32	4.95	-50.67
C[C@@H]1CN(CC2=CC=NN2C2=CC=CC=C2)C[C@@H](C(=O)[O-])O1	REAL300018122982	0	40	-1.0	-55.42	314.92	6.57	-48.85
CC1=NN(C)C(CN2C[C@@H](C)O[C@H](C(=O)[O-])C2)=C1Br	REAL300018122983	0	36	-1.0	-54.25	300.77	4.30	-49.95
C[C@@H]1C[N@H+](CC2(C3=CC=CC=C3)CCOC2)C[C@@H](C(=O)[O-])O1	REAL300018122984	0	45	0.0	-43.04	313.53	8.99	-34.05
C[C@@H]1C[N@@H+](CC2(C3=CC=CC=C3)CCOC2)C[C@@H](C(=O)[O-])O1	REAL300018122984	1	45	0.0	-52.89	322.87	8.04	-44.85
C[C@@H]1CN(CC2=CC=C(OCCCCl)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122985	0	43	-1.0	-50.51	352.49	7.45	-43.06
C[C@@H]1C[N@H+](CC2=CC=C(OCCCCl)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122985	1	44	0.0	-45.61	353.54	9.47	-36.14
C[C@@H]1C[N@@H+](CC2=CC=C(OCCCCl)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122985	1	44	0.0	-56.70	353.69	9.58	-47.12
C[C@@H]1C[N@H+](CC2=CC=C(C3=CN(C)N=C3)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122986	0	44	0.0	-47.75	343.70	9.13	-38.62
C[C@@H]1C[N@@H+](CC2=CC=C(C3=CN(C)N=C3)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122986	1	44	0.0	-58.73	343.87	9.25	-49.48
C[C@@H]1CN(CC2=CC=C(C3=CN(C)N=C3)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122986	1	43	-1.0	-56.10	339.21	6.91	-49.19
C[C@@H]1CN(CC2=CC=C(N(C)C)C=C2C(F)(F)F)C[C@@H](C(=O)[O-])O1	REAL300018122987	0	44	-1.0	-49.51	345.63	8.14	-41.37
C[C@@H]1CN(CC2=CC=NN2C2=CC=C(F)C=C2)C[C@@H](C(=O)[O-])O1	REAL300018122988	0	40	-1.0	-54.56	321.52	6.65	-47.91
CC1=CC=CC=C1N1N=CC=C1CN1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122989	0	43	-1.0	-53.27	334.98	7.57	-45.70
COC1=CC=CC=C1N1N=CC=C1CN1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122990	0	44	-1.0	-56.12	344.88	6.12	-50.00
C[C@@H]1CN(CC2=CC=C(N(C)C3=CC=CC=C3)N=C2)C[C@@H](C(=O)[O-])O1	REAL300018122991	0	47	-1.0	-53.52	372.60	9.03	-44.49
C[C@@H]1C[N@H+](CC2CCC(C3=CC=CC=C3)CC2)C[C@@H](C(=O)[O-])O1	REAL300018122992	0	50	0.0	-42.69	362.44	11.69	-31.00
C[C@@H]1C[N@@H+](CC2CCC(C3=CC=CC=C3)CC2)C[C@@H](C(=O)[O-])O1	REAL300018122992	1	50	0.0	-52.56	355.45	11.56	-41.00
C[C@@H]1C[N@H+](CC(CC2=CC=CC=C2)CC2=CC=CC=C2)C[C@@H](C(=O)[O-])O1	REAL300018122993	0	53	0.0	-45.90	396.00	13.52	-32.38
C[C@@H]1C[N@@H+](CC(CC2=CC=CC=C2)CC2=CC=CC=C2)C[C@@H](C(=O)[O-])O1	REAL300018122993	1	53	0.0	-55.36	389.77	13.49	-41.87
C[C@@H]1CN(CC2=C(Br)N3C=CC=CC3=N2)C[C@@H](C(=O)[O-])O1	REAL300018122994	0	36	-1.0	-56.34	306.07	6.50	-49.84
C[C@@H]1CN(CC2=CC=C(C3=CN(C)N=C3)S2)C[C@@H](C(=O)[O-])O1	REAL300018122995	0	40	-1.0	-53.91	337.51	6.70	-47.21
C[C@@H]1C[N@H+](CC2=CC=C(C3=CN(C)N=C3)S2)C[C@@H](C(=O)[O-])O1	REAL300018122995	1	41	0.0	-47.09	338.10	8.56	-38.53
C[C@@H]1C[N@@H+](CC2=CC=C(C3=CN(C)N=C3)S2)C[C@@H](C(=O)[O-])O1	REAL300018122995	1	41	0.0	-58.95	337.73	8.67	-50.28
CC1=NN(C2=CC=CC=N2)C(C)=C1CN1C[C@@H](C)O[C@H](C(=O)[O-])C1	REAL300018122996	0	45	-1.0	-58.02	351.18	7.49	-50.53
CC1=CC=C(C[N@H+]2C[C@@H](C)O[C@H](C(=O)[O-])C2)C(C2=CC=NN2C)=C1	REAL300018122997	0	47	0.0	-45.20	361.26	9.45	-35.75
CC1=CC=C(C[N@@H+]2C[C@@H](C)O[C@H](C(=O)[O-])C2)C(C2=CC=NN2C)=C1	REAL300018122997	1	47	0.0	-48.72	358.91	9.50	-39.22
CC1=CC=C(CN2C[C@@H](C)O[C@H](C(=O)[O-])C2)C(C2=CC=NN2C)=C1	REAL300018122997	1	46	-1.0	-50.24	360.64	7.64	-42.60
CC(C[N@@H+]1C[C@@H](C)O[C@H](C(=O)[O-])C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018122998	0	43	0.0	-55.69	339.46	10.34	-45.35
CC(C[N@H+]1C[C@@H](C)O[C@H](C(=O)[O-])C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018122998	1	43	0.0	-46.69	340.32	10.12	-36.57
CC(CN1C[C@@H](C)O[C@H](C(=O)[O-])C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018122998	1	42	-1.0	-48.69	338.27	8.26	-40.43
C[C@@H]1CN(CC2=C(Br)C=NC=C2Br)C[C@@H](C(=O)[O-])O1	REAL300018122999	0	32	-1.0	-48.14	288.43	4.82	-43.32
C[C@@H]1CN(CC2=C(Cl)N(CC3=CC=CC=C3)N=C2)C[C@@H](C(=O)[O-])O1	REAL300018123000	0	43	-1.0	-51.73	364.19	7.99	-43.74
O=C([O-])[C@@H]1C[C@H]1C1=CC=C(NCC2=CC(Cl)=CC=C2[N+](=O)[O-])C=C1	REAL300018128534	0	38	-1.0	-52.55	342.39	11.02	-41.53
CC1(C)CC(NC2=CC=C([C@@H]3C[C@H]3C(=O)[O-])C=C2)CC(C)(C)C1	REAL300018128535	0	51	-1.0	-47.90	376.23	11.36	-36.54
O=C([O-])[C@@H]1C[C@H]1C1=CC=C(NC2CCC3=CC(Br)=CC=C3C2)C=C1	REAL300018128536	0	43	-1.0	-49.22	364.63	12.19	-37.03
CC(CCC1=CNC2=CC=CC=C12)NC1=CC=C([C@@H]2C[C@H]2C(=O)[O-])C=C1	REAL300018128537	0	49	-1.0	-52.58	397.07	12.27	-40.31
COC1=CC=C(CNC2=CC=C([C@@H]3C[C@H]3C(=O)[O-])C=C2)C(Cl)=C1OC	REAL300018128538	0	44	-1.0	-52.62	380.31	9.60	-43.02
O=C([O-])[C@@H]1C[C@H]1C1=CC=C(NCC2=CC=C(C3=CC=CS3)C=C2)C=C1	REAL300018128539	0	43	-1.0	-49.92	371.31	12.47	-37.45
O=C([O-])[C@@H]1C[C@H]1C1=CC=C(NCC2=CC3=CC=CC=C3S2)C=C1	REAL300018128540	0	39	-1.0	-50.48	341.33	11.38	-39.10
CC(C)OC1=CC=C(CNC2=CC=C([C@@H]3C[C@H]3C(=O)[O-])C=C2)C=C1	REAL300018128541	0	46	-1.0	-49.85	373.22	10.71	-39.14
CCCCCCCOC1=CC=C(CNC2=CC=C([C@@H]3C[C@H]3C(=O)[O-])C=C2)C=C1	REAL300018128542	0	58	-1.0	-49.33	462.80	14.00	-35.33
CC(CNC1=CC=C([C@@H]2C[C@H]2C(=O)[O-])C=C1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018128543	0	57	-1.0	-48.94	437.95	14.25	-34.69
O=C([O-])[C@@H]1C[C@H]1C1=CC=C(NCC2=C3NC=CC3=CC=C2)C=C1	REAL300018128544	0	40	-1.0	-50.56	335.31	9.85	-40.71
O=C([O-])[C@@H]1C[C@H]1C1=CC=C(NCC2=CSC([N+](=O)[O-])=C2)C=C1	REAL300018128545	0	35	-1.0	-53.28	323.99	9.64	-43.64
O=C([O-])[C@@H]1C[C@H]1C1=CC=C(NCC2=CC=CC=C2N2CCOCC2)C=C1	REAL300018128546	0	49	-1.0	-49.72	390.58	9.25	-40.47
CC(C)CC1=CC=C(CNC2=CC=C([C@@H]3C[C@H]3C(=O)[O-])C=C2)C=C1	REAL300018128547	0	48	-1.0	-48.34	385.09	12.53	-35.81
CC1=CC=C(C2=CC=CC(CNC3=CC=C([C@@H]4C[C@H]4C(=O)[O-])C=C3)=C2)C=C1	REAL300018128548	0	49	-1.0	-50.53	399.56	13.93	-36.60
COC1=CC=C(Br)C(CNC2=CC=C([C@@H]3C[C@H]3C(=O)[O-])C=C2)=C1	REAL300018128549	0	40	-1.0	-50.55	351.67	9.71	-40.84
COC1=CC=C(CNC2=CC=C([C@@H]3C[C@H]3C(=O)[O-])C=C2)C=C1[N+](=O)[O-]	REAL300018128550	0	42	-1.0	-56.69	359.47	10.58	-46.11
O=C([O-])[C@@H]1C[C@H]1C1=CC=C(NCC2=CC(Cl)=CC(Cl)=C2)C=C1	REAL300018128551	0	36	-1.0	-48.65	337.41	10.86	-37.79
CC1=CC=CC=C1C1=CC=CC(CNC2=CC=C([C@@H]3C[C@H]3C(=O)[O-])C=C2)=C1	REAL300018128552	0	49	-1.0	-50.26	399.95	13.93	-36.33
O=C([O-])[C@@H]1C[C@H]1C1=CC=C(NCC2=CC=CC(OC(F)F)=C2)C=C1	REAL300018128553	0	40	-1.0	-51.87	343.20	9.43	-42.44
CCOC1=CC=C(CNC2=CC=C([C@@H]3C[C@H]3C(=O)[O-])C=C2)C=C1OCC	REAL300018128554	0	50	-1.0	-51.99	406.40	10.89	-41.10
CC(C)C1CCC(NC2=CC=C([C@@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300018128555	0	48	-1.0	-48.05	356.47	11.44	-36.61
O=C([O-])[C@@H]1C[C@H]1C1=CC=C(NCC2=CC=C(Cl)C(C(F)(F)F)=C2)C=C1	REAL300018128556	0	39	-1.0	-51.03	355.84	11.26	-39.77
O=C([O-])[C@@H]1C[C@H]1C1=CC=C(NCC2=CC=C(F)C=C2Br)C=C1	REAL300018128557	0	36	-1.0	-49.76	328.80	10.41	-39.35
O=C([O-])[C@@H]1C[C@H]1C1=CC=C(NCC2=CC=C3OC(F)(F)OC3=C2)C=C1	REAL300018128558	0	39	-1.0	-51.45	343.58	8.95	-42.50
O=C([O-])[C@@H]1C[C@H]1C1=CC=C(NCC2=CC=NC3=CC=CC=C23)C=C1	REAL300018128559	0	41	-1.0	-51.63	342.10	10.08	-41.55
O=C([O-])[C@@H]1C[C@H]1C1=CC=C(NCC2=CC=CC(OC(F)(F)F)=C2)C=C1	REAL300018128560	0	40	-1.0	-49.72	349.94	9.64	-40.08
CS(=O)(=O)C1=CC=C(CNC2=CC=C([C@@H]3C[C@H]3C(=O)[O-])C=C2)C=C1	REAL300018128561	0	42	-1.0	-57.57	364.63	7.37	-50.20
COC1=CC=CC=C1C1=CC=C(CNC2=CC=C([C@@H]3C[C@H]3C(=O)[O-])C=C2)C=C1	REAL300018128562	0	50	-1.0	-51.57	412.15	12.91	-38.66
CC(CCOCC1=CC=CC=C1)NC1=CC=C([C@@H]2C[C@H]2C(=O)[O-])C=C1	REAL300018128563	0	49	-1.0	-50.42	399.18	11.50	-38.92
O=C([O-])[C@@H]1C[C@H]1C1=CC=C(NC2CC(C3=CC=C(Cl)C=C3)C2)C=C1	REAL300018128564	0	43	-1.0	-49.73	363.84	12.25	-37.48
O=C([O-])[C@@H]1C[C@H]1C1=CC=C(NCC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)C=C1	REAL300018128565	0	46	-1.0	-49.86	394.88	13.78	-36.08
O=C([O-])[C@@H]1C[C@H]1C1=CC=C(NCC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)C=C1	REAL300018128566	0	46	-1.0	-50.07	394.89	13.77	-36.30
COC1=CC=C(CNC2=CC=C([C@@H]3C[C@H]3C(=O)[O-])C=C2)C2=CC=CC=C12	REAL300018128567	0	46	-1.0	-50.90	375.13	11.31	-39.59
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COC1=CC=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)C=N1	REAL300018251864	0	44	-1.0	-53.24	387.61	1.87	-51.37
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3CCC=CO3)CC2)=C1	REAL300018251865	0	43	-1.0	-49.44	368.99	3.84	-45.60
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CCC3CCCCC3)CC2)=C1	REAL300018251866	0	50	-1.0	-48.96	403.80	6.25	-42.71
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CCC3CCOC3)CC2)=C1	REAL300018251867	0	45	-1.0	-50.38	377.68	3.16	-47.22
CC1CC1CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251868	0	41	-1.0	-49.10	354.35	4.49	-44.61
CC(CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1)C1=CC=CC=C1	REAL300018251869	0	47	-1.0	-50.59	399.52	6.89	-43.70
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3=COC=N3)CC2)=C1	REAL300018251870	0	37	-1.0	-51.77	335.99	-0.31	-52.08
COC1=CC=CC(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)=N1	REAL300018251871	0	44	-1.0	-50.88	388.31	1.87	-49.01
C#CC1=CC=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)C=C1	REAL300018251872	0	43	-1.0	-52.17	387.78	6.42	-45.75
CC1=CC=C(F)C=C1CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251873	0	44	-1.0	-52.55	385.78	6.53	-46.02
C=CN1C=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)C=N1	REAL300018251874	0	42	-1.0	-55.23	375.75	4.21	-51.02
CC(C)CC(C)CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251875	0	49	-1.0	-48.86	399.83	5.99	-42.87
CC(C)CC(C)C[NH+]1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251875	1	50	0.0	-74.45	398.82	7.95	-66.50
CC1=CNN=C1CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251876	0	41	-1.0	-55.96	360.73	2.19	-53.77
CC1=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)NN=C1	REAL300018251876	1	41	-1.0	-52.32	363.93	2.32	-50.00
CSC1(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)CC1	REAL300018251877	0	42	-1.0	-49.11	369.41	4.44	-44.67
CSC1(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)CCC1	REAL300018251878	0	45	-1.0	-48.98	380.62	5.61	-43.37
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3=CC=CO3)CC2)=C1	REAL300018251879	0	38	-1.0	-51.03	341.87	3.39	-47.64
CN1C=CN=C1CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251880	0	41	-1.0	-51.17	356.92	3.46	-47.71
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3=NNC=C3)CC2)=C1	REAL300018251881	0	38	-1.0	-52.12	341.51	1.64	-50.48
CC1=NNC=C1CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251882	0	41	-1.0	-51.93	363.71	2.37	-49.56
CC1=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)C=NN1	REAL300018251882	1	41	-1.0	-53.51	363.38	2.32	-51.19
CCN1C=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)C=N1	REAL300018251883	0	44	-1.0	-54.80	385.48	3.86	-50.94
CN1C=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)N=N1	REAL300018251884	0	40	-1.0	-53.56	358.45	1.71	-51.85
CC1=CC=C(O)C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)=N1	REAL300018251885	0	44	-1.0	-55.12	386.97	1.32	-53.80
CC1=CN=CC=C1CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251886	0	43	-1.0	-51.68	375.30	4.11	-47.57
CC(C)N1C=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)C=N1	REAL300018251887	0	47	-1.0	-54.33	404.18	4.39	-49.94
CC1=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)OC=C1	REAL300018251888	0	41	-1.0	-50.89	355.79	3.66	-47.23
CC(C)N1N=CC=C1CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251889	0	47	-1.0	-52.94	404.70	4.37	-48.57
COC1=NC=CC(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)=N1	REAL300018251890	0	43	-1.0	-52.66	383.13	-0.12	-52.78
CN1N=NC=C1CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251891	0	40	-1.0	-56.68	356.36	1.56	-55.12
CCN1N=C(C)C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)=N1	REAL300018251892	0	46	-1.0	-52.35	396.14	2.61	-49.74
CCN1N=NC(C)=C1CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251893	0	46	-1.0	-55.82	397.00	2.95	-52.87
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3CCSC3)CC2)=C1	REAL300018251894	0	42	-1.0	-49.63	366.71	4.80	-44.83
CC1CCCC(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)C1	REAL300018251895	0	50	-1.0	-48.75	405.73	6.56	-42.19
CC1CCCC(C[NH+]2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)C1	REAL300018251895	1	51	0.0	-72.95	398.24	8.27	-64.68
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3(F)CC3)CC2)=C1	REAL300018251896	0	38	-1.0	-53.42	333.88	3.55	-49.87
CC(CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1)C(C)(C)C	REAL300018251897	0	49	-1.0	-48.88	390.87	5.42	-43.46
CC(C[NH+]1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1)C(C)(C)C	REAL300018251897	1	50	0.0	-74.12	390.41	7.44	-66.68
COCC(C)(C)CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251898	0	47	-1.0	-49.16	389.12	3.99	-45.17
CCCN1C=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)N=N1	REAL300018251899	0	46	-1.0	-51.98	400.35	3.11	-48.87
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3=CC(C4CC4)=NO3)CC2)=C1	REAL300018251900	0	44	-1.0	-51.16	387.26	4.80	-46.36
CC(C)N1N=CN=C1CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251901	0	46	-1.0	-56.52	400.85	5.13	-51.39
C#CCCCCCCN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251902	0	48	-1.0	-50.21	414.27	6.75	-43.46
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3CC3(Cl)Cl)CC2)=C1	REAL300018251903	0	38	-1.0	-48.91	364.67	4.87	-44.04
COC(C)CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251904	0	41	-1.0	-48.96	351.99	2.00	-46.96
COC1(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)CCCC1	REAL300018251905	0	48	-1.0	-51.60	383.61	4.20	-47.40
CSC(C)(C)CCN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251906	0	47	-1.0	-50.20	396.11	5.17	-45.03
CCC(C)(CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1)OC	REAL300018251907	0	47	-1.0	-48.60	379.25	4.05	-44.55
COC(C)(CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1)C1CC1	REAL300018251908	0	48	-1.0	-49.85	389.75	4.71	-45.14
CCCC(CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1)OC	REAL300018251909	0	47	-1.0	-49.35	397.40	4.12	-45.23
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3CCC4CC4C3)CC2)=C1	REAL300018251910	0	48	-1.0	-48.49	392.55	6.72	-41.77
O=C([O-])C1=CSC(S(=O)(=O)N2CC[NH+](CC3CCC4CC4C3)CC2)=C1	REAL300018251910	1	49	0.0	-73.76	391.82	8.52	-65.24
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3=CC=CC=N3)CC2)=C1	REAL300018251911	0	40	-1.0	-50.69	356.10	3.39	-47.30
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3=CC=CS3)CC2)=C1	REAL300018251912	0	38	-1.0	-49.53	351.24	4.38	-45.15
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3=CC=CN=C3)CC2)=C1	REAL300018251913	0	40	-1.0	-50.80	355.43	3.45	-47.35
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3=CC=CC=C3)CC2)=C1	REAL300018251914	0	41	-1.0	-50.32	360.53	5.24	-45.08
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3=CC=CC=C3O)CC2)=C1	REAL300018251915	0	42	-1.0	-52.11	366.04	2.64	-49.47
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3=CC=C(F)C=C3)CC2)=C1	REAL300018251916	0	41	-1.0	-50.65	366.93	5.29	-45.36
COC(CC(C)C)CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251917	0	50	-1.0	-49.30	414.61	4.62	-44.68
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3CC4CC4C3)CC2)=C1	REAL300018251918	0	45	-1.0	-48.57	378.25	5.79	-42.78
O=C([O-])C1=CSC(S(=O)(=O)N2CC[NH+](CC3CC4CC4C3)CC2)=C1	REAL300018251918	1	46	0.0	-73.85	376.67	7.90	-65.95
COCC1(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)CCC1	REAL300018251919	0	48	-1.0	-49.30	390.06	4.23	-45.07
CN1N=CC(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)=N1	REAL300018251920	0	40	-1.0	-52.80	358.52	1.40	-51.40
CCC1=NOC=C1CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251921	0	43	-1.0	-51.74	381.03	4.09	-47.65
COC(CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1)C1CC1	REAL300018251922	0	45	-1.0	-48.81	381.85	3.79	-45.02
CCC(C)C(CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1)OC	REAL300018251923	0	50	-1.0	-49.22	409.22	4.52	-44.70
COC1(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)CCOC1	REAL300018251924	0	46	-1.0	-50.83	378.43	1.68	-49.15
COC1=CC=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)C=C1	REAL300018251925	0	45	-1.0	-52.16	390.03	4.52	-47.64
CC(C)CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251926	0	40	-1.0	-48.51	343.71	4.09	-44.42
COC1=CC=CC(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)=C1	REAL300018251927	0	45	-1.0	-50.99	389.29	4.36	-46.63
CC1=CC=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)O1	REAL300018251928	0	41	-1.0	-51.51	362.75	4.08	-47.43
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3=CC=NC=C3)CC2)=C1	REAL300018251929	0	40	-1.0	-51.43	355.51	3.47	-47.96
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3=CC=CC(F)=C3)CC2)=C1	REAL300018251930	0	41	-1.0	-49.40	366.20	5.13	-44.27
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3=CC=CC(O)=C3)CC2)=C1	REAL300018251931	0	42	-1.0	-51.43	370.81	2.21	-49.22
COC1=CC=CC=C1CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251932	0	45	-1.0	-51.80	384.52	4.78	-47.02
CC1=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)SC=C1	REAL300018251933	0	41	-1.0	-49.13	364.21	4.67	-44.46
CC1=CC=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)C=C1	REAL300018251934	0	44	-1.0	-50.47	381.94	5.91	-44.56
CC1=CC=CC(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)=C1	REAL300018251935	0	44	-1.0	-50.63	381.20	5.73	-44.90
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3=CSC=C3)CC2)=C1	REAL300018251936	0	38	-1.0	-49.98	350.80	4.24	-45.74
CC1=CC=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)S1	REAL300018251937	0	41	-1.0	-49.85	373.14	5.17	-44.68
CC1=CC=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)C(C)=C1	REAL300018251938	0	47	-1.0	-50.64	400.79	7.13	-43.51
CC1=CC=C(C)C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)=C1	REAL300018251939	0	47	-1.0	-50.47	400.80	7.14	-43.33
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3CC4C=CC3C4)CC2)=C1	REAL300018251940	0	46	-1.0	-48.65	380.27	5.94	-42.71
O=C([O-])C1=CSC(S(=O)(=O)N2CC[NH+](CC3CC4C=CC3C4)CC2)=C1	REAL300018251940	1	47	0.0	-72.35	380.90	8.10	-64.25
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3=CC=C(Cl)O3)CC2)=C1	REAL300018251941	0	38	-1.0	-49.61	358.90	4.01	-45.60
CC1=CC=CC(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)=C1C	REAL300018251942	0	47	-1.0	-50.70	396.34	7.07	-43.63
CN1C=CC=C1CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251943	0	42	-1.0	-53.58	365.66	4.47	-49.11
CC1=NN(C)C(C)=C1CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251944	0	47	-1.0	-51.38	395.43	3.54	-47.84
CC1=NOC(C)=C1CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251945	0	43	-1.0	-53.32	373.26	3.77	-49.55
CC1=NC(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)=CS1	REAL300018251946	0	40	-1.0	-50.67	367.89	2.99	-47.68
CCC(C)CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251947	0	43	-1.0	-48.84	361.13	4.70	-44.14
CCCC(C)CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251948	0	46	-1.0	-48.87	382.62	5.46	-43.41
CCC1=CC=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)O1	REAL300018251949	0	44	-1.0	-51.05	385.24	5.00	-46.05
CC1=CC=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)C=C1F	REAL300018251950	0	44	-1.0	-49.73	387.23	5.94	-43.79
CC1=CC(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)=CC=C1F	REAL300018251951	0	44	-1.0	-50.57	387.24	5.93	-44.64
CC1=CC(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)=CC(C)=C1	REAL300018251952	0	47	-1.0	-50.52	403.33	6.56	-43.96
CC1=CC=CC(C)=C1CN1CCN(S(=O)(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300018251953	0	47	-1.0	-49.34	390.75	6.19	-43.15
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3=NC=CS3)CC2)=C1	REAL300018251954	0	37	-1.0	-53.70	346.72	2.64	-51.06
O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3=CN=CN=C3)CC2)=C1	REAL300018251955	0	39	-1.0	-51.82	349.66	3.22	-48.60
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O=C([O-])C1=CSC(S(=O)(=O)N2CCN(CC3=CN=C4CCCN34)CC2)=C1	REAL300018251980	0	45	-1.0	-57.35	387.63	4.78	-52.57
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CC1=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)SC=N1	REAL300018251982	0	40	-1.0	-51.79	359.21	2.73	-49.06
CC1=NOC(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)=C1	REAL300018251983	0	40	-1.0	-51.16	357.07	3.30	-47.86
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CC1=CN=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)O1	REAL300018251986	0	40	-1.0	-55.03	359.39	1.17	-53.86
CC1=CNC(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)=N1	REAL300018251987	0	41	-1.0	-51.98	363.69	2.57	-49.41
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CC1=CC=C(CN2CCN(S(=O)(=O)C3=CC(C(=O)[O-])=CS3)CC2)N=C1	REAL300018251989	0	43	-1.0	-50.64	377.56	4.03	-46.61
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COC1=CC(CNC2=CC=CC(OCC(=O)[O-])=C2)=C(C2=CC=CC=C2)C=C1OC	REAL300018258199	0	51	-1.0	-51.94	418.05	10.57	-41.37
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CC(CC(C)(C)C1=CC=CC=C1)NC1=CC=CC(OCC(=O)[O-])=C1	REAL300018258205	0	48	-1.0	-48.62	367.21	11.45	-37.17
CN(C)C1=CC=CC=C1CNC1=CC=CC(OCC(=O)[O-])=C1	REAL300018258206	0	41	-1.0	-48.14	338.09	7.78	-40.36
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CC(C)(C)C1=NC=C(CNC2=CC=CC(OCC(=O)[O-])=C2)O1	REAL300018258716	0	41	-1.0	-50.79	343.79	5.44	-45.35
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CC(C)(CC[NH2+]C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1)C(=O)[O-]	REAL300018258726	0	45	0.0	-63.18	363.11	11.74	-51.44
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CC([NH2+]C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1)C1CC1C(=O)[O-]	REAL300018258738	0	43	0.0	-59.68	356.65	11.97	-47.71
O=C([O-])CC1CC([NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C1	REAL300018258739	0	43	0.0	-67.32	349.18	11.62	-55.70
CC(OC1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1)C(=O)[O-]	REAL300018258740	0	50	0.0	-81.09	417.15	13.83	-67.26
CC(OC1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1)C(=O)[O-]	REAL300018258740	1	49	-1.0	-48.73	416.82	12.77	-35.96
CC1CC([NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)CCC1C(=O)[O-]	REAL300018258741	0	49	0.0	-71.89	377.42	12.57	-59.32
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CC1=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C(C(=O)[O-])O1	REAL300018258745	0	42	-1.0	-51.25	371.68	11.01	-40.24
CC1=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C(C(=O)[O-])O1	REAL300018258745	1	43	0.0	-71.86	366.81	12.00	-59.86
CC1=C(C(=O)[O-])OC(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=C1	REAL300018258746	0	42	-1.0	-53.06	371.50	11.17	-41.89
CC1=C(C(=O)[O-])OC(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=C1	REAL300018258746	1	43	0.0	-73.19	368.98	12.04	-61.15
O=C([O-])C1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=C1Cl	REAL300018258747	0	43	0.0	-80.78	380.68	13.33	-67.45
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CC(CC(C)(C)CC(=O)[O-])[NH2+]C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	REAL300018258748	0	51	0.0	-59.81	380.68	12.73	-47.08
CC1C(CC(=O)[O-])CCC1[NH2+]C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	REAL300018258749	0	49	0.0	-61.73	376.25	13.17	-48.56
CC1(C(=O)[O-])CC([NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C1	REAL300018258750	0	43	0.0	-62.23	348.89	11.37	-50.86
CN1C=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C(C(=O)[O-])=N1	REAL300018258751	0	42	-1.0	-54.12	371.00	9.91	-44.21
CN1C=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C(C(=O)[O-])=N1	REAL300018258751	1	43	0.0	-50.24	368.16	10.79	-39.45
CCC1=C(C(=O)[O-])C=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)O1	REAL300018258752	0	45	-1.0	-51.20	390.38	11.62	-39.58
CCC1=C(C(=O)[O-])C=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)O1	REAL300018258752	1	46	0.0	-69.51	390.73	12.71	-56.80
O=C([O-])CCCC1CCCC([NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C1	REAL300018258753	0	55	0.0	-75.14	428.24	14.47	-60.67
CC(CCCC(C)(C)C(=O)[O-])[NH2+]C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	REAL300018258754	0	54	0.0	-72.05	419.96	13.85	-58.20
O=C([O-])C1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)N=C1	REAL300018258755	0	41	-1.0	-47.59	363.05	10.04	-37.55
O=C([O-])C1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)N=C1	REAL300018258755	1	42	0.0	-73.28	363.34	11.11	-62.17
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CN1N=C(C(=O)[O-])C=C1C[NH2+]C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	REAL300018258757	1	43	0.0	-84.36	370.03	10.62	-73.74
O=C([O-])CCC1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)O1	REAL300018258758	0	45	-1.0	-47.11	395.53	11.97	-35.14
O=C([O-])CCC1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)O1	REAL300018258758	1	46	0.0	-70.70	392.96	12.83	-57.87
O=C([O-])C1=CC(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1F	REAL300018258759	0	43	0.0	-81.87	372.72	12.97	-68.90
O=C([O-])C1=CC(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1F	REAL300018258759	1	42	-1.0	-54.54	372.42	11.91	-42.63
O=C([O-])CCC1CC([NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C1	REAL300018258760	0	46	0.0	-70.69	372.04	12.47	-58.22
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O=C([O-])C1=C2N=CC(C[NH2+]C(C3=CC=CC=C3)C3=CC=C(Cl)C=C3)=CN2N=C1	REAL300018258761	1	45	0.0	-99.33	390.97	11.90	-87.43
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O=C([O-])C1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C=N1	REAL300018258762	1	41	-1.0	-53.38	363.55	10.08	-43.30
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O=C([O-])C1=CN2C(CNC(C3=CC=CC=C3)C3=CC=C(Cl)C=C3)=CN=C2C=C1	REAL300018258763	1	45	-1.0	-47.80	397.54	12.50	-35.30
CC1=CC(C(=O)[O-])=NC=C1C[NH2+]C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	REAL300018258764	0	45	0.0	-81.41	374.00	11.56	-69.85
CC1=CC(C(=O)[O-])=NC=C1CNC(C1=CC=CC=C1)C1=CC=C(Cl)C=C1	REAL300018258764	1	44	-1.0	-54.26	381.12	10.86	-43.40
O=C([O-])[C@@H]1CC[C@H](C[NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)C1	REAL300018258765	0	46	0.0	-74.44	372.70	12.61	-61.83
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O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)O1	REAL300018258771	0	45	0.0	-67.62	375.40	12.75	-54.87
O=C([O-])C1=CC=CC=C1C1=CC=C(CNC2CCSC3=C(F)C=CC=C32)O1	REAL300018258771	1	44	-1.0	-56.52	376.78	11.94	-44.58
CC1=C(C(=O)[O-])C=C(CNC2CCSC3=C(F)C=CC=C32)O1	REAL300018258772	0	37	-1.0	-50.86	323.26	8.45	-42.41
CC1=C(C(=O)[O-])C=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)O1	REAL300018258772	1	38	0.0	-74.67	320.23	9.21	-65.46
O=C([O-])C1=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)C=CO1	REAL300018258773	0	35	0.0	-45.56	297.04	8.50	-37.06
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O=C([O-])CN1CCC([NH2+]C2CCSC3=C(F)C=CC=C32)CC1	REAL300018258774	0	43	0.0	-74.00	321.44	6.80	-67.20
O=C([O-])C1=COC(CNC2CCSC3=C(F)C=CC=C32)=C1	REAL300018258775	0	34	-1.0	-49.95	299.28	7.30	-42.65
O=C([O-])C1=COC(C[NH2+]C2CCSC3=C(F)C=CC=C32)=C1	REAL300018258775	1	35	0.0	-76.45	302.22	8.48	-67.97
O=C([O-])C1CCC([NH2+]C2CCSC3=C(F)C=CC=C32)CC1	REAL300018258776	0	41	0.0	-62.31	298.94	9.13	-53.18
O=C([O-])CN1C=C(CNC2CCSC3=C(F)C=CC=C32)N=N1	REAL300018258777	0	36	-1.0	-50.69	317.33	6.26	-44.43
O=C([O-])C1=CC=C(CNC2CCSC3=C(F)C=CC=C32)O1	REAL300018258778	0	34	-1.0	-48.70	299.05	7.57	-41.13
O=C([O-])C1=CC=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)O1	REAL300018258778	1	35	0.0	-77.87	301.98	8.74	-69.13
O=C([O-])C1=CC=C(CNC2CCSC3=C(F)C=CC=C32)O1	REAL300018258779	0	34	-1.0	-48.70	299.05	7.57	-41.13
O=C([O-])C1=CC=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)O1	REAL300018258779	1	35	0.0	-77.87	301.98	8.74	-69.13
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]C3CCSC4=C(F)C=CC=C43)O2)C=C1	REAL300018258780	0	45	0.0	-92.50	379.14	12.09	-80.41
O=C([O-])C1=CC=C(C2=CC=C(CNC3CCSC4=C(F)C=CC=C43)O2)C=C1	REAL300018258780	1	44	-1.0	-51.05	376.17	10.92	-40.13
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]C3CCSC4=C(F)C=CC=C43)O2)C=C1	REAL300018258781	0	45	0.0	-92.50	379.14	12.09	-80.41
O=C([O-])C1=CC=C(C2=CC=C(CNC3CCSC4=C(F)C=CC=C43)O2)C=C1	REAL300018258781	1	44	-1.0	-51.05	376.17	10.92	-40.13
O=C([O-])C1CCC([NH2+]C2CCSC3=C(F)C=CC=C32)CC1	REAL300018258782	0	41	0.0	-62.31	298.94	9.13	-53.18
O=C([O-])C1=CC=CC(C[NH2+]C2CCSC3=C(F)C=CC=C32)=C1	REAL300018258783	0	38	0.0	-76.94	319.17	10.23	-66.71
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[NH2+]C1CCSC2=C(F)C=CC=C21	REAL300018258784	0	45	0.0	-54.68	374.21	11.46	-43.22
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1CNC1CCSC2=C(F)C=CC=C21	REAL300018258784	1	44	-1.0	-62.18	375.32	10.16	-52.02
O=C([O-])C1=NNC(C[NH2+]C2CCSC3=C(F)C=CC=C32)=C1	REAL300018258785	0	35	0.0	-84.64	300.56	6.67	-77.97
O=C([O-])C1=NNC(CNC2CCSC3=C(F)C=CC=C32)=C1	REAL300018258785	1	34	-1.0	-52.93	297.64	5.50	-47.43
CC1=CC(C[NH2+]C2CCSC3=C(F)C=CC=C32)=CC(C)=C1OCC(=O)[O-]	REAL300018258786	0	48	0.0	-91.04	394.31	12.06	-78.98
O=C([O-])CCC[NH+]1CCC(NC2CCSC3=C(F)C=CC=C32)CC1	REAL300018258787	0	49	0.0	-61.98	378.89	10.28	-51.70
O=C([O-])CCC[NH+]1CCC([NH2+]C2CCSC3=C(F)C=CC=C32)CC1	REAL300018258787	1	50	1.0	-130.71	376.54	11.02	-119.69
O=C([O-])CCCN1CCC([NH2+]C2CCSC3=C(F)C=CC=C32)CC1	REAL300018258787	1	49	0.0	-79.38	364.72	8.16	-71.22
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+]C1CCSC2=C(F)C=CC=C21	REAL300018258788	0	47	0.0	-79.40	382.46	9.94	-69.46
CC1=NN(CCC(=O)[O-])C(C)=C1CNC1CCSC2=C(F)C=CC=C21	REAL300018258788	1	46	-1.0	-48.02	383.93	9.11	-38.91
O=C([O-])COC1=CC=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)C=C1	REAL300018258789	0	42	0.0	-86.84	350.23	10.52	-76.32
O=C([O-])COC1=CC=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)C=C1	REAL300018258790	0	42	0.0	-86.84	350.23	10.52	-76.32
O=C([O-])C1=CC(C[NH2+]C2CCSC3=C(F)C=CC=C32)=CS1	REAL300018258791	0	35	0.0	-78.75	309.70	9.29	-69.46
O=C([O-])C1=CC(CNC2CCSC3=C(F)C=CC=C32)=CS1	REAL300018258791	1	34	-1.0	-50.12	310.77	8.47	-41.65
O=C([O-])CC1CCC([NH2+]C2CCSC3=C(F)C=CC=C32)CC1	REAL300018258792	0	44	0.0	-82.98	325.67	9.59	-73.39
O=C([O-])C1=NOC(CNC2CCSC3=C(F)C=CC=C32)=C1	REAL300018258793	0	33	-1.0	-52.04	297.81	6.98	-45.06
O=C([O-])C1=NOC(C[NH2+]C2CCSC3=C(F)C=CC=C32)=C1	REAL300018258793	1	34	0.0	-83.46	296.42	7.78	-75.68
O=C([O-])C1=CC=CC(CNC2CCSC3=C(F)C=CC=C32)=N1	REAL300018258794	0	36	-1.0	-52.20	312.08	7.24	-44.96
O=C([O-])C1=CC=CC(C[NH2+]C2CCSC3=C(F)C=CC=C32)=N1	REAL300018258794	1	37	0.0	-78.25	315.00	8.40	-69.85
O=C([O-])C1=NOC(CNC2CCSC3=C(F)C=CC=C32)=C1	REAL300018258795	0	33	-1.0	-52.04	297.81	6.98	-45.06
O=C([O-])C1=NOC(C[NH2+]C2CCSC3=C(F)C=CC=C32)=C1	REAL300018258795	1	34	0.0	-83.46	296.42	7.78	-75.68
CC(OC1=CC=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)C=C1)C(=O)[O-]	REAL300018258796	0	45	0.0	-87.08	368.76	11.15	-75.93
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)C=C1	REAL300018258797	0	45	0.0	-87.92	377.77	10.24	-77.68
CC1CC([NH2+]C2CCSC3=C(F)C=CC=C32)CCC1C(=O)[O-]	REAL300018258798	0	44	0.0	-84.79	319.17	9.22	-75.57
O=C([O-])C=CC1=CC=C(CNC2CCSC3=C(F)C=CC=C32)O1	REAL300018258799	0	38	-1.0	-56.27	337.94	7.50	-48.77
O=C([O-])C=CC1=CC=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)O1	REAL300018258799	1	39	0.0	-90.56	336.47	8.33	-82.23
O=C([O-])C(F)(F)C1CCCC([NH2+]C2CCSC3=C(F)C=CC=C32)C1	REAL300018258800	0	44	0.0	-63.55	338.37	10.52	-53.03
O=C([O-])C(F)(F)C1CCC([NH2+]C2CCSC3=C(F)C=CC=C32)C1	REAL300018258801	0	41	0.0	-70.52	332.38	9.97	-60.55
CC1=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)C=C(C(=O)[O-])O1	REAL300018258802	0	38	0.0	-81.13	321.14	9.38	-71.75
CC1=C(CNC2CCSC3=C(F)C=CC=C32)C=C(C(=O)[O-])O1	REAL300018258802	1	37	-1.0	-50.98	316.00	8.04	-42.94
CC1=C(C(=O)[O-])OC(CNC2CCSC3=C(F)C=CC=C32)=C1	REAL300018258803	0	37	-1.0	-52.64	321.37	8.51	-44.13
CC1=C(C(=O)[O-])OC(C[NH2+]C2CCSC3=C(F)C=CC=C32)=C1	REAL300018258803	1	38	0.0	-78.19	319.94	9.33	-68.86
O=C([O-])C1=CC=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)C=C1Cl	REAL300018258804	0	38	0.0	-87.82	331.68	10.63	-77.19
O=C([O-])C1=CC=C(CNC2CCSC3=C(F)C=CC=C32)C=C1Cl	REAL300018258804	1	37	-1.0	-49.67	328.26	9.42	-40.25
CC(CC(C)(C)CC(=O)[O-])[NH2+]C1CCSC2=C(F)C=CC=C21	REAL300018258805	0	46	0.0	-65.44	337.53	10.39	-55.05
CC1C(CC(=O)[O-])CCC1[NH2+]C1CCSC2=C(F)C=CC=C21	REAL300018258806	0	44	0.0	-66.58	326.92	10.49	-56.09
O=C([O-])C1=CC=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)C(C(F)(F)F)=C1	REAL300018258807	0	41	0.0	-73.87	346.44	11.16	-62.71
O=C([O-])C1=CC=C(CNC2CCSC3=C(F)C=CC=C32)C(C(F)(F)F)=C1	REAL300018258807	1	40	-1.0	-47.43	343.80	10.18	-37.25
CN1C=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)C(C(=O)[O-])=N1	REAL300018258808	0	38	0.0	-60.61	318.95	8.08	-52.53
CN1C=C(CNC2CCSC3=C(F)C=CC=C32)C(C(=O)[O-])=N1	REAL300018258808	1	37	-1.0	-53.97	315.97	6.86	-47.11
O=C([O-])C1=CC=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)C=C1Br	REAL300018258809	0	38	0.0	-86.43	335.41	10.72	-75.71
CCC1=C(C(=O)[O-])C=C(CNC2CCSC3=C(F)C=CC=C32)O1	REAL300018258810	0	40	-1.0	-51.12	338.77	8.81	-42.31
CCC1=C(C(=O)[O-])C=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)O1	REAL300018258810	1	41	0.0	-75.04	341.71	9.99	-65.05
O=C([O-])CCCC1CCCC([NH2+]C2CCSC3=C(F)C=CC=C32)C1	REAL300018258811	0	50	0.0	-73.45	372.52	11.98	-61.47
CC(CCCC(C)(C)C(=O)[O-])[NH2+]C1CCSC2=C(F)C=CC=C21	REAL300018258812	0	49	0.0	-79.41	360.90	10.57	-68.84
O=C([O-])CN1C=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)C(C2=CC=CC=C2)=N1	REAL300018258813	0	48	0.0	-74.43	391.30	11.79	-62.64
O=C([O-])C1=CC=C(CNC2CCSC3=C(F)C=CC=C32)N=C1	REAL300018258814	0	36	-1.0	-46.51	311.38	7.23	-39.28
O=C([O-])C1=CC=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)N=C1	REAL300018258814	1	37	0.0	-78.87	314.30	8.40	-70.47
O=C([O-])C1(C2=CC=CC=C2)CC([NH2+]C2CCSC3=C(F)C=CC=C32)C1	REAL300018258815	0	45	0.0	-57.41	352.89	11.49	-45.92
CN1N=C(C(=O)[O-])C=C1C[NH2+]C1CCSC2=C(F)C=CC=C21	REAL300018258816	0	38	0.0	-90.16	321.01	7.90	-82.26
CN1N=C(C(=O)[O-])C=C1CNC1CCSC2=C(F)C=CC=C21	REAL300018258816	1	37	-1.0	-59.04	318.04	6.74	-52.30
O=C([O-])CCC1=CC=C(CNC2CCSC3=C(F)C=CC=C32)O1	REAL300018258817	0	40	-1.0	-48.01	340.94	8.94	-39.07
O=C([O-])CCC1=CC=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)O1	REAL300018258817	1	41	0.0	-78.95	343.96	10.11	-68.84
O=C([O-])C1=CC(C[NH2+]C2CCSC3=C(F)C=CC=C32)=CC=C1F	REAL300018258818	0	38	0.0	-83.40	323.71	10.26	-73.14
O=C([O-])C1=CC(CNC2CCSC3=C(F)C=CC=C32)=CC=C1F	REAL300018258818	1	37	-1.0	-56.48	320.30	9.07	-47.41
O=C([O-])CCC1CC([NH2+]C2CCSC3=C(F)C=CC=C32)C1	REAL300018258819	0	41	0.0	-71.87	328.72	10.03	-61.84
O=C([O-])C1=CC2=C(SC(C[NH2+]C3CCSC4=C(F)C=CC=C43)=C2)S1	REAL300018258820	0	38	0.0	-89.66	347.41	10.92	-78.74
O=C([O-])C1=C2N=CC(C[NH2+]C3CCSC4=C(F)C=CC=C43)=CN2N=C1	REAL300018258821	0	40	0.0	-107.75	341.95	9.19	-98.56
O=C([O-])C1=C2N=CC(CNC3CCSC4=C(F)C=CC=C43)=CN2N=C1	REAL300018258821	1	39	-1.0	-62.13	338.83	8.00	-54.13
O=C([O-])C1=CC=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)C=N1	REAL300018258822	0	37	0.0	-90.47	314.86	8.44	-82.03
O=C([O-])C1=CC=C(CNC2CCSC3=C(F)C=CC=C32)C=N1	REAL300018258822	1	36	-1.0	-55.42	316.35	7.61	-47.81
CC(OC1=CC=C(Cl)C=C1C[NH2+]C1CCSC2=C(F)C=CC=C21)C(=O)[O-]	REAL300018258823	0	45	0.0	-51.58	383.97	11.70	-39.88
CC(OC1=CC=C(Cl)C=C1CNC1CCSC2=C(F)C=CC=C21)C(=O)[O-]	REAL300018258823	1	44	-1.0	-49.93	382.66	10.39	-39.54
O=C([O-])C1=CC(F)=C(CNC2CCSC3=C(F)C=CC=C32)C(F)=C1	REAL300018258824	0	37	-1.0	-42.87	326.50	9.11	-33.76
O=C([O-])C1=CC(F)=C(C[NH2+]C2CCSC3=C(F)C=CC=C32)C(F)=C1	REAL300018258824	1	38	0.0	-70.34	329.74	10.29	-60.05
O=C([O-])C1=CN2C(C[NH2+]C3CCSC4=C(F)C=CC=C43)=CN=C2C=C1	REAL300018258825	0	41	0.0	-72.65	346.01	10.65	-62.00
O=C([O-])C1=CN2C(CNC3CCSC4=C(F)C=CC=C43)=CN=C2C=C1	REAL300018258825	1	40	-1.0	-43.12	343.04	9.47	-33.65
CC1=CC(C(=O)[O-])=NC=C1C[NH2+]C1CCSC2=C(F)C=CC=C21	REAL300018258826	0	40	0.0	-89.57	330.09	9.08	-80.49
CC1=CC(C(=O)[O-])=NC=C1CNC1CCSC2=C(F)C=CC=C21	REAL300018258826	1	39	-1.0	-56.28	331.59	8.25	-48.03
O=C([O-])[C@@H]1CC[C@H](C[NH2+]C2CCSC3=C(F)C=CC=C32)C1	REAL300018258827	0	41	0.0	-77.04	322.83	9.90	-67.14
O=C([O-])C1=CN=C2C(C[NH2+]C3CCSC4=C(F)C=CC=C43)=CC=CN12	REAL300018258828	0	41	0.0	-84.42	344.88	9.95	-74.47
O=C([O-])C1=CN=C2C(CNC3CCSC4=C(F)C=CC=C43)=CC=CN12	REAL300018258828	1	40	-1.0	-58.11	346.31	9.12	-48.99
O=C([O-])C1=CC=CC(CNC2CCSC3=C(F)C=CC=C32)=C1Br	REAL300018258829	0	37	-1.0	-52.64	331.44	9.36	-43.28
O=C([O-])C1=CC=CC(C[NH2+]C2CCSC3=C(F)C=CC=C32)=C1Br	REAL300018258829	1	38	0.0	-74.20	330.37	10.67	-63.53
O=C([O-])[C@H]1C[C@H](N2C=CC(CNC3CCSC4=C(F)C=CC=C43)=N2)C1	REAL300018258830	0	44	-1.0	-46.17	363.10	8.65	-37.52
O=C([O-])[C@H]1C[C@H](N2C=CC(C[NH2+]C3CCSC4=C(F)C=CC=C43)=N2)C1	REAL300018258830	1	45	0.0	-75.28	365.79	9.81	-65.47
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH2+]C2CCSC3=C(F)C=CC=C32)C1	REAL300018258831	0	45	0.0	-90.08	366.31	10.13	-79.95
O=C([O-])[C@H]1C[C@H](N2N=CC=C2CNC2CCSC3=C(F)C=CC=C32)C1	REAL300018258831	1	44	-1.0	-52.70	368.41	9.29	-43.41
O=C([O-])C1=CC(C[NH2+]C2CCSC3=C(F)C=CC=C32)=CC(C(F)(F)F)=C1	REAL300018258832	0	41	0.0	-76.81	358.20	11.23	-65.58
O=C([O-])C1=CC(CNC2CCSC3=C(F)C=CC=C32)=CC(C(F)(F)F)=C1	REAL300018258832	1	40	-1.0	-47.59	358.96	10.39	-37.20
O=C([O-])C1=CC=C(O)C(C[NH2+]C2CCSC3=C(F)C=CC=C32)=C1	REAL300018258833	0	39	0.0	-72.30	327.85	7.51	-64.79
O=C([O-])C1=CC(Br)=CC(C[NH2+]C2CCSC3=C(F)C=CC=C32)=C1	REAL300018258834	0	38	0.0	-78.34	340.44	10.83	-67.51
O=C([O-])C1=CC(Br)=CC(CNC2CCSC3=C(F)C=CC=C32)=C1	REAL300018258834	1	37	-1.0	-48.21	341.93	10.01	-38.20
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH2+]C2CCOCC2)O1	REAL300018258835	0	41	0.0	-65.00	327.44	8.33	-56.67
O=C([O-])C1=CC=C(COC2=CC=CC=C2C[NH2+]C2CCOCC2)C=C1	REAL300018258836	0	48	0.0	-73.78	381.14	9.19	-64.59
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]C3CCOCC3)O2)C=C1	REAL300018258837	0	41	0.0	-82.04	331.22	7.67	-74.37
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]C3CCOCC3)O2)C=C1	REAL300018258838	0	41	0.0	-82.04	331.22	7.67	-74.37
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[NH2+]C1CCOCC1	REAL300018258839	0	41	0.0	-56.06	326.08	7.05	-49.01
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]C2CCOCC2)C=C1	REAL300018258840	0	41	0.0	-75.24	329.86	5.83	-69.41
O=C([O-])C1=CC=C(C[NH2+]C2CCOCC2)C(C(F)(F)F)=C1	REAL300018258841	0	37	0.0	-74.37	299.82	6.87	-67.50
CC1=CC(Br)=C(OCC(=O)[O-])C(C[NH2+]C2CCOCC2)=C1	REAL300018258842	0	41	0.0	-60.12	344.25	7.46	-52.66
O=C([O-])C1=CC=C(C[NH2+]C2CCOCC2)C=C1Br	REAL300018258843	0	34	0.0	-77.19	287.54	6.30	-70.89
O=C([O-])CN1C=C(C[NH2+]C2CCOCC2)C(C2=CC=CC=C2)=N1	REAL300018258844	0	44	0.0	-68.50	350.76	7.39	-61.11
CC(OC1=CC=C(Cl)C=C1C[NH2+]C1CCOCC1)C(=O)[O-]	REAL300018258845	0	41	0.0	-54.19	335.41	7.23	-46.96
O=C([O-])C1=CN2C(C[NH2+]C3CCOCC3)=CN=C2C(Br)=C1	REAL300018258846	0	37	0.0	-65.09	319.44	6.79	-58.30
O=C([O-])C1=CC=CC(C[NH2+]C2CCOCC2)=C1Br	REAL300018258847	0	34	0.0	-63.75	282.55	6.24	-57.51
O=C([O-])C1=CC(C[NH2+]C2CCOCC2)=CC(C(F)(F)F)=C1	REAL300018258848	0	37	0.0	-70.78	309.99	6.79	-63.99
O=C([O-])C1=CC(Br)=CN2C(C[NH2+]C3CCOCC3)=CN=C12	REAL300018258849	0	37	0.0	-85.98	319.51	7.00	-78.98
O=C([O-])C1(C2=CC=CC(Br)=C2)CC([NH2+]C2CCOCC2)C1	REAL300018258850	0	41	0.0	-56.97	327.98	7.71	-49.26
O=C([O-])C1=CC(Br)=CC(C[NH2+]C2CCOCC2)=C1	REAL300018258851	0	34	0.0	-67.98	292.58	6.42	-61.56
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C=C1	REAL300018258852	0	42	0.0	-90.77	375.75	10.25	-80.52
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C=C1	REAL300018258852	1	41	-1.0	-58.90	372.59	8.89	-50.01
CC1=C(C(=O)[O-])C=C(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)O1	REAL300018258853	0	41	-1.0	-61.13	373.65	7.85	-53.28
CC1=C(C(=O)[O-])C=C(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)O1	REAL300018258853	1	42	0.0	-80.61	376.80	9.21	-71.40
O=C([O-])C1=C(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C=CO1	REAL300018258854	0	38	-1.0	-62.28	350.60	7.13	-55.15
O=C([O-])C1=C(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C=CO1	REAL300018258854	1	39	0.0	-59.93	353.48	8.51	-51.42
O=C([O-])CN1CCC([NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)CC1	REAL300018258855	0	47	0.0	-75.47	388.18	7.49	-67.98
O=C([O-])C1=COC(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)=C1	REAL300018258856	0	38	-1.0	-60.44	355.66	7.13	-53.31
O=C([O-])C1=COC(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)=C1	REAL300018258856	1	39	0.0	-80.88	358.82	8.49	-72.39
O=C([O-])C1CCC([NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)CC1	REAL300018258857	0	45	0.0	-76.93	374.94	9.62	-67.31
O=C([O-])CN1C=C(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)N=N1	REAL300018258858	0	40	-1.0	-56.17	369.34	5.71	-50.46
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)O1	REAL300018258859	0	38	-1.0	-56.92	355.41	7.38	-49.54
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)O1	REAL300018258859	1	39	0.0	-78.45	358.56	8.74	-69.71
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)O1	REAL300018258860	0	38	-1.0	-56.92	355.41	7.38	-49.54
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)O1	REAL300018258860	1	39	0.0	-78.45	358.56	8.74	-69.71
CC(C)(CC[NH2+]CC1=CC=C(C2=NC3=CC=CC=C3S2)O1)C(=O)[O-]	REAL300018258861	0	44	0.0	-72.30	370.70	9.03	-63.27
O=C([O-])C1CCC([NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)CC1	REAL300018258862	0	45	0.0	-76.93	374.94	9.62	-67.31
O=C([O-])C1=CC=CC(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)=C1	REAL300018258863	0	42	0.0	-85.31	375.75	10.24	-75.07
O=C([O-])C1=CC=CC(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)=C1	REAL300018258863	1	41	-1.0	-65.44	372.60	8.88	-56.56
O=C([O-])C1=NNC(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)=C1	REAL300018258864	0	38	-1.0	-65.07	354.00	5.31	-59.76
O=C([O-])C1=NNC(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)=C1	REAL300018258864	1	39	0.0	-90.34	357.16	6.68	-83.66
O=C([O-])CCC[NH+]1CCC(NCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)CC1	REAL300018258865	0	53	0.0	-64.49	431.58	9.80	-54.69
O=C([O-])COC1=CC=C(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C=C1	REAL300018258866	0	46	0.0	-88.15	406.81	10.52	-77.63
O=C([O-])COC1=CC=C(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C=C1	REAL300018258866	1	45	-1.0	-55.46	403.65	9.16	-46.30
O=C([O-])COC1=CC=C(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C=C1	REAL300018258867	0	46	0.0	-88.15	406.81	10.52	-77.63
O=C([O-])COC1=CC=C(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C=C1	REAL300018258867	1	45	-1.0	-55.46	403.65	9.16	-46.30
O=C([O-])C1=CC(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)=CS1	REAL300018258868	0	39	0.0	-82.91	366.29	9.30	-73.61
O=C([O-])C1=CC(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)=CS1	REAL300018258868	1	38	-1.0	-58.82	363.13	7.94	-50.88
O=C([O-])CC1CCC([NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)CC1	REAL300018258869	0	48	0.0	-76.54	392.01	10.24	-66.30
O=C([O-])C1=NOC(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)=C1	REAL300018258870	0	37	-1.0	-59.17	349.81	6.42	-52.75
O=C([O-])C1=CC=CC(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)=N1	REAL300018258871	0	40	-1.0	-59.60	368.44	7.05	-52.55
O=C([O-])C1=CC=CC(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)=N1	REAL300018258871	1	41	0.0	-76.42	371.59	8.42	-68.00
O=C([O-])C1=NOC(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)=C1	REAL300018258872	0	37	-1.0	-59.17	349.81	6.42	-52.75
CC([NH2+]CC1=CC=C(C2=NC3=CC=CC=C3S2)O1)C1CC1C(=O)[O-]	REAL300018258873	0	42	0.0	-48.03	361.17	9.24	-38.79
O=C([O-])CC1CC([NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C1	REAL300018258874	0	42	0.0	-71.37	362.64	9.21	-62.16
CC1CC([NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)CCC1C(=O)[O-]	REAL300018258875	0	48	0.0	-78.77	385.05	9.87	-68.90
O=C([O-])C=CC1=CC=C(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)O1	REAL300018258876	0	42	-1.0	-60.52	389.90	6.98	-53.54
O=C([O-])C=CC1=CC=C(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)O1	REAL300018258876	1	43	0.0	-88.86	393.05	8.33	-80.53
O=C([O-])C(F)(F)C1CCC([NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C1	REAL300018258877	0	45	0.0	-72.44	388.54	9.95	-62.49
CC1=C(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C=C(C(=O)[O-])O1	REAL300018258878	0	41	-1.0	-58.24	374.64	8.02	-50.22
CC1=C(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C=C(C(=O)[O-])O1	REAL300018258878	1	42	0.0	-81.60	377.55	9.40	-72.20
CC1=C(C(=O)[O-])OC(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)=C1	REAL300018258879	0	41	-1.0	-57.62	373.37	7.97	-49.65
CC1=C(C(=O)[O-])OC(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)=C1	REAL300018258879	1	42	0.0	-78.54	376.53	9.33	-69.21
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C=C1Cl	REAL300018258880	0	42	0.0	-90.39	388.26	10.63	-79.76
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C=C1Cl	REAL300018258880	1	41	-1.0	-59.12	385.11	9.27	-49.85
CC(CC(C)(C)CC(=O)[O-])[NH2+]CC1=CC=C(C2=NC3=CC=CC=C3S2)O1	REAL300018258881	0	50	0.0	-69.80	393.99	10.55	-59.25
CC1C(CC(=O)[O-])CCC1[NH2+]CC1=CC=C(C2=NC3=CC=CC=C3S2)O1	REAL300018258882	0	48	0.0	-73.82	391.32	10.74	-63.08
CC1(C(=O)[O-])CC([NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C1	REAL300018258883	0	42	0.0	-70.78	362.55	8.99	-61.79
CN1C=C(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C(C(=O)[O-])=N1	REAL300018258884	0	41	-1.0	-70.34	372.89	6.70	-63.64
CN1C=C(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C(C(=O)[O-])=N1	REAL300018258884	1	42	0.0	-69.25	375.69	8.07	-61.18
CCC1=C(C(=O)[O-])C=C(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)O1	REAL300018258885	0	44	-1.0	-59.57	395.13	8.63	-50.94
CCC1=C(C(=O)[O-])C=C(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)O1	REAL300018258885	1	45	0.0	-81.07	398.29	9.99	-71.08
O=C([O-])CCCC1CCCC([NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C1	REAL300018258886	0	54	0.0	-75.95	429.42	12.00	-63.95
CC(CCCC(C)(C)C(=O)[O-])[NH2+]CC1=CC=C(C2=NC3=CC=CC=C3S2)O1	REAL300018258887	0	53	0.0	-79.29	427.65	11.18	-68.11
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)N=C1	REAL300018258888	0	40	-1.0	-55.09	367.74	7.04	-48.05
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)N=C1	REAL300018258888	1	41	0.0	-80.09	370.89	8.41	-71.68
CN1N=C(C(=O)[O-])C=C1CNCC1=CC=C(C2=NC3=CC=CC=C3S2)O1	REAL300018258889	0	41	-1.0	-66.35	374.46	6.55	-59.80
CN1N=C(C(=O)[O-])C=C1C[NH2+]CC1=CC=C(C2=NC3=CC=CC=C3S2)O1	REAL300018258889	1	42	0.0	-95.01	377.61	7.90	-87.11
O=C([O-])CCC1=CC=C(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)O1	REAL300018258890	0	44	-1.0	-52.95	397.39	8.76	-44.19
O=C([O-])CCC1=CC=C(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)O1	REAL300018258890	1	45	0.0	-78.50	400.55	10.13	-68.37
O=C([O-])C1=CC(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)=CC=C1F	REAL300018258891	0	42	0.0	-91.48	380.30	10.27	-81.21
O=C([O-])C1=CC(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)=CC=C1F	REAL300018258891	1	41	-1.0	-59.99	377.15	8.91	-51.08
O=C([O-])CCC1CC([NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C1	REAL300018258892	0	45	0.0	-76.98	385.57	10.06	-66.92
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C=N1	REAL300018258893	0	41	0.0	-92.99	371.46	8.45	-84.54
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C=N1	REAL300018258893	1	40	-1.0	-61.21	368.30	7.09	-54.12
CC1=CC(C(=O)[O-])=NC=C1C[NH2+]CC1=CC=C(C2=NC3=CC=CC=C3S2)O1	REAL300018258894	0	44	0.0	-92.65	386.68	9.07	-83.58
CC1=CC(C(=O)[O-])=NC=C1CNCC1=CC=C(C2=NC3=CC=CC=C3S2)O1	REAL300018258894	1	43	-1.0	-62.47	385.85	7.87	-54.60
O=C([O-])[C@@H]1CC[C@H](C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)C1	REAL300018258895	0	45	0.0	-80.02	380.53	9.93	-70.09
O=C([O-])C1=CC=C(O)C(C[NH2+]CC2=CC=C(C3=NC4=CC=CC=C4S3)O2)=C1	REAL300018258896	0	43	0.0	-80.86	383.33	7.65	-73.21
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2CC2)O1	REAL300018258897	0	47	0.0	-61.55	376.48	13.21	-48.34
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]C(C3=CC=CC=C3)C3CC3)O2)C=C1	REAL300018258898	0	47	0.0	-80.03	380.25	12.55	-67.48
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]C(C3=CC=CC=C3)C3CC3)O2)C=C1	REAL300018258899	0	47	0.0	-80.03	380.25	12.55	-67.48
CC1=CC(C[NH2+]C(C2=CC=CC=C2)C2CC2)=CC(C)=C1OCC(=O)[O-]	REAL300018258900	0	50	0.0	-78.86	399.95	12.63	-66.23
O=C([O-])CCC[NH+]1CCC([NH2+]C(C2=CC=CC=C2)C2CC2)CC1	REAL300018258901	0	52	1.0	-113.36	379.93	11.45	-101.91
O=C([O-])CCCN1CCC([NH2+]C(C2=CC=CC=C2)C2CC2)CC1	REAL300018258901	1	51	0.0	-67.02	382.21	9.45	-57.57
O=C([O-])COC1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2CC2)C=C1	REAL300018258902	0	44	0.0	-74.94	358.16	11.18	-63.76
O=C([O-])COC1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2CC2)C=C1	REAL300018258903	0	44	0.0	-74.94	358.16	11.18	-63.76
CC(OC1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2CC2)C=C1)C(=O)[O-]	REAL300018258904	0	47	0.0	-75.20	376.03	11.78	-63.42
O=C([O-])C(F)(F)C1CCCC([NH2+]C(C2=CC=CC=C2)C2CC2)C1	REAL300018258905	0	46	0.0	-61.96	355.60	11.05	-50.91
O=C([O-])C(F)(F)C1CCC([NH2+]C(C2=CC=CC=C2)C2CC2)C1	REAL300018258906	0	43	0.0	-61.79	335.98	10.41	-51.38
O=C([O-])C1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2CC2)C=C1Cl	REAL300018258907	0	40	0.0	-75.72	339.60	11.29	-64.43
O=C([O-])C1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2CC2)C=C1Br	REAL300018258908	0	40	0.0	-74.39	343.33	11.39	-63.00
O=C([O-])CCCC1CCCC([NH2+]C(C2=CC=CC=C2)C2CC2)C1	REAL300018258909	0	52	0.0	-65.08	380.32	12.63	-52.45
CC(CCCC(C)(C)C(=O)[O-])[NH2+]C(C1=CC=CC=C1)C1CC1	REAL300018258910	0	51	0.0	-67.53	378.57	11.79	-55.74
O=C([O-])C1(C2=CC=CC=C2)CC([NH2+]C(C2=CC=CC=C2)C2CC2)C1	REAL300018258911	0	47	0.0	-40.00	359.00	12.44	-27.56
O=C([O-])C1=CC2=C(SC(C[NH2+]C(C3=CC=CC=C3)C3CC3)=C2)S1	REAL300018258912	0	40	0.0	-78.32	348.54	11.38	-66.94
O=C([O-])C1=C2N=CC(C[NH2+]C(C3=CC=CC=C3)C3CC3)=CN2N=C1	REAL300018258913	0	42	0.0	-94.48	349.88	9.85	-84.63
O=C([O-])C1=CN2C(C[NH2+]C(C3=CC=CC=C3)C3CC3)=CN=C2C=C1	REAL300018258914	0	43	0.0	-61.20	347.14	11.11	-50.09
O=C([O-])C1=CN=C2C(C[NH2+]C(C3=CC=CC=C3)C3CC3)=CC=CN12	REAL300018258915	0	43	0.0	-77.69	345.98	10.40	-67.29
O=C([O-])C1=CC=CC(C[NH2+]C(C2=CC=CC=C2)C2CC2)=C1Br	REAL300018258916	0	40	0.0	-62.10	331.58	11.10	-51.00
O=C([O-])C1=CC=CC(CNC(C2=CC=CC=C2)C2CC2)=C1Br	REAL300018258916	1	39	-1.0	-48.43	336.80	10.87	-37.56
O=C([O-])[C@H]1C[C@H](N2C=CC(C[NH2+]C(C3=CC=CC=C3)C3CC3)=N2)C1	REAL300018258917	0	47	0.0	-64.98	373.68	10.50	-54.48
O=C([O-])[C@H]1C[C@H](N2C=CC(CNC(C3=CC=CC=C3)C3CC3)=N2)C1	REAL300018258917	1	46	-1.0	-45.35	374.23	9.47	-35.88
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH2+]C(C2=CC=CC=C2)C2CC2)C1	REAL300018258918	0	47	0.0	-77.40	367.37	10.57	-66.83
O=C([O-])C1=CC(C[NH2+]C(C2=CC=CC=C2)C2CC2)=CC(C(F)(F)F)=C1	REAL300018258919	0	43	0.0	-66.80	365.79	11.88	-54.92
O=C([O-])C1=CC(Br)=CC(C[NH2+]C(C2=CC=CC=C2)C2CC2)=C1	REAL300018258920	0	40	0.0	-65.75	348.38	11.50	-54.25
O=C([O-])C1=C(C[NH2+]CC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)C=CO1	REAL300018258921	0	49	0.0	-54.32	402.15	5.37	-48.95
O=C([O-])C1=C(CNCC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)C=CO1	REAL300018258921	1	48	-1.0	-60.31	400.89	3.97	-56.34
O=C([O-])C1=COC(CNCC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)=C1	REAL300018258922	0	48	-1.0	-61.07	400.95	5.73	-55.34
O=C([O-])C1=COC(C[NH2+]CC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)=C1	REAL300018258922	1	49	0.0	-79.65	407.49	5.34	-74.31
O=C([O-])C1CCC([NH2+]CC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)CC1	REAL300018258923	0	55	0.0	-79.77	423.94	6.47	-73.30
O=C([O-])C1=CC=C(CNCC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)O1	REAL300018258924	0	48	-1.0	-55.26	404.93	4.45	-50.81
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)O1	REAL300018258924	1	49	0.0	-78.48	407.23	5.60	-72.88
O=C([O-])C1=CC=C(CNCC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)O1	REAL300018258925	0	48	-1.0	-55.26	404.93	4.45	-50.81
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)O1	REAL300018258925	1	49	0.0	-78.48	407.23	5.60	-72.88
CC(C)(CC[NH2+]CC1=CC=CC=C1CS(=O)(=O)N1CCOCC1)C(=O)[O-]	REAL300018258926	0	54	0.0	-71.08	417.93	5.92	-65.16
O=C([O-])C1CCC([NH2+]CC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)CC1	REAL300018258927	0	55	0.0	-79.77	423.94	6.47	-73.30
O=C([O-])C1=NNC(C[NH2+]CC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)=C1	REAL300018258928	0	49	0.0	-88.29	406.07	3.53	-84.76
O=C([O-])C1=NNC(CNCC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)=C1	REAL300018258928	1	48	-1.0	-59.05	404.96	2.39	-56.66
O=C([O-])C1=NOC(CNCC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)=C1	REAL300018258929	0	47	-1.0	-56.56	398.70	3.28	-53.28
O=C([O-])C1=NOC(C[NH2+]CC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)=C1	REAL300018258929	1	48	0.0	-85.62	400.19	4.71	-80.91
O=C([O-])C1=NOC(CNCC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)=C1	REAL300018258930	0	47	-1.0	-56.56	398.70	3.28	-53.28
O=C([O-])C1=NOC(C[NH2+]CC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)=C1	REAL300018258930	1	48	0.0	-85.62	400.19	4.71	-80.91
CC([NH2+]CC1=CC=CC=C1CS(=O)(=O)N1CCOCC1)C1CC1C(=O)[O-]	REAL300018258931	0	52	0.0	-66.45	407.70	6.10	-60.35
O=C([O-])CC1CC([NH2+]CC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)C1	REAL300018258932	0	52	0.0	-70.54	410.79	6.18	-64.36
CC1(C(=O)[O-])CC([NH2+]CC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)C1	REAL300018258933	0	52	0.0	-67.26	409.77	5.90	-61.36
O=C([O-])CCC1CC([NH2+]CC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)C1	REAL300018258934	0	55	0.0	-76.97	430.21	6.94	-70.03
O=C([O-])[C@@H]1CC[C@H](C[NH2+]CC2=CC=CC=C2CS(=O)(=O)N2CCOCC2)C1	REAL300018258935	0	55	0.0	-81.57	427.42	6.82	-74.75
CC1=CC(C)=C(NC(=O)CN(C)CC2=CC=C(C(=O)[O-])C=C2)C(C)=C1	REAL300018258936	0	48	-1.0	-59.17	382.27	9.10	-50.07
CC1=CC(C)=C(NC(=O)C[N@@H+](C)CC2=CC=C(C(=O)[O-])C=C2)C(C)=C1	REAL300018258936	1	49	0.0	-85.84	383.81	11.35	-74.49
CC1=CC(C)=C(NC(=O)C[N@H+](C)CC2=CC=C(C(=O)[O-])C=C2)C(C)=C1	REAL300018258936	1	49	0.0	-85.77	383.85	11.35	-74.42
CC1=C(C(=O)[O-])C=C(CN(C)CC(=O)NC2=C(C)C=C(C)C=C2C)O1	REAL300018258937	0	48	-1.0	-58.79	383.82	8.08	-50.71
CC1=CC(C)=C(NC(=O)CN(C)CC2=C(C(=O)[O-])OC=C2)C(C)=C1	REAL300018258938	0	45	-1.0	-58.64	363.90	7.71	-50.93
CC1=CC(C)=C(NC(=O)CN(C)CC2=CC(C(=O)[O-])=CO2)C(C)=C1	REAL300018258939	0	45	-1.0	-58.21	365.83	7.36	-50.85
CC1=CC(C)=C(NC(=O)CN(C)CC2=CN(CC(=O)[O-])N=N2)C(C)=C1	REAL300018258940	0	47	-1.0	-56.53	380.11	6.06	-50.47
CC1=CC(C)=C(NC(=O)CN(C)CC2=CC=C(C(=O)[O-])O2)C(C)=C1	REAL300018258941	0	45	-1.0	-59.46	365.59	7.63	-51.83
CC1=CC(C)=C(NC(=O)CN(C)CC2=CC=C(C(=O)[O-])O2)C(C)=C1	REAL300018258942	0	45	-1.0	-59.46	365.59	7.63	-51.83
CC1=CC(C)=C(NC(=O)C[N@H+](C)CCC(C)(C)C(=O)[O-])C(C)=C1	REAL300018258943	0	51	0.0	-67.20	380.32	10.18	-57.02
CC1=CC(C)=C(NC(=O)C[N@@H+](C)CCC(C)(C)C(=O)[O-])C(C)=C1	REAL300018258943	1	51	0.0	-67.31	379.89	10.14	-57.17
CC1=CC(C)=C(NC(=O)CN(C)CCC(C)(C)C(=O)[O-])C(C)=C1	REAL300018258943	1	50	-1.0	-55.41	378.49	7.95	-47.46
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CN(CC1=CSC(C(=O)[O-])=C1)CC1=CC=C(C(=O)NC2CC2)C=C1	REAL300018258993	1	43	-1.0	-56.03	369.06	7.29	-48.74
CN(CC1=CC(C(=O)[O-])=NO1)CC1=CC=C(C(=O)NC2CC2)C=C1	REAL300018258994	0	42	-1.0	-56.38	357.09	5.84	-50.54
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CN(CC1=CC=C(C(=O)NC2CC2)C=C1)CC1=CC=CC(C(=O)[O-])=N1	REAL300018258995	0	45	-1.0	-64.32	374.67	6.37	-57.95
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CN(CC1=CC(C(=O)[O-])=NO1)CC1=CC=C(C(=O)NC2CC2)C=C1	REAL300018258996	0	42	-1.0	-56.38	357.09	5.84	-50.54
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CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1CCCCCC1	REAL300018278851	0	48	-1.0	-49.99	355.22	9.48	-40.51
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CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CC=NC=C1Cl	REAL300018278855	0	38	-1.0	-50.35	331.31	7.27	-43.08
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CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=C2OC=CC2=CC=C1	REAL300018278910	0	42	-1.0	-54.89	348.90	8.96	-45.93
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CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CN=C(C(F)(F)F)S1	REAL300018278912	0	38	-1.0	-47.92	347.62	7.05	-40.87
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CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=NN2CCCCC2=C1	REAL300018278914	0	46	-1.0	-55.26	366.15	7.95	-47.31
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CC(C)OC1=CC=C(C(=O)[O-])C=C1NC1CC2=CC=C(Cl)C=C2C1	REAL300018278917	0	43	-1.0	-51.25	360.79	10.36	-40.89
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CC(C)OC1=CC=C(C(=O)[O-])C=C1NC1CCC2(CC2)CC1	REAL300018278919	0	46	-1.0	-51.25	353.94	9.50	-41.75
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CC2=C(C=N1)OCCO2	REAL300018278920	0	44	-1.0	-53.78	360.98	5.97	-47.81
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CN=C2C=CC(Cl)=CN12	REAL300018278921	0	42	-1.0	-51.21	365.13	9.56	-41.65
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC1C[C@@H]2CC[C@@H](C2)C1	REAL300018278922	0	46	-1.0	-51.94	332.31	10.34	-41.60
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CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CN=C(Cl)N1C	REAL300018278925	0	39	-1.0	-49.32	337.91	7.49	-41.83
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CN=C(Br)N1C	REAL300018278926	0	39	-1.0	-49.50	342.20	7.52	-41.98
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300018278927	0	45	-1.0	-54.53	380.89	8.52	-46.01
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CC(C(F)(F)F)=NN1	REAL300018278928	0	39	-1.0	-48.11	342.61	5.96	-42.15
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CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CC2=C(F)C=CC=C2N1	REAL300018278930	0	43	-1.0	-51.77	359.94	8.63	-43.14
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CC2=CC=C(F)C=C2N1	REAL300018278931	0	43	-1.0	-49.35	359.86	8.63	-40.72
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CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CC2=CC=NC=C2S1	REAL300018278934	0	41	-1.0	-50.46	353.67	8.38	-42.08
CC1=CC=CC2=NC=C(CNC3=CC(C(=O)[O-])=CC=C3OC(C)C)N21	REAL300018278935	0	45	-1.0	-53.55	361.50	9.54	-44.01
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC(C)CCC1=NNC2=CC=CC=C21	REAL300018278936	0	51	-1.0	-55.09	410.03	9.59	-45.50
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C=CCCCCC(C)NC1=CC(C(=O)[O-])=CC=C1OC(C)C	REAL300018278938	0	48	-1.0	-50.67	378.68	10.10	-40.57
CC1=CC(Cl)=CC(CNC2=CC(C(=O)[O-])=CC=C2OC(C)C)=C1	REAL300018278939	0	42	-1.0	-49.60	359.69	9.80	-39.80
COCC1=CC=C(CNC2=CC(C(=O)[O-])=CC=C2OC(C)C)C=C1	REAL300018278940	0	46	-1.0	-51.32	376.64	8.36	-42.96
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CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CC2=CC=CC(F)=C2N=C1	REAL300018278942	0	44	-1.0	-54.14	368.96	9.07	-45.07
CC1=CC(CNC2=CC(C(=O)[O-])=CC=C2OC(C)C)=CC2=CC=CN=C12	REAL300018278943	0	47	-1.0	-52.78	382.80	9.83	-42.95
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC1CCCC(C(C)C)C1	REAL300018278944	0	51	-1.0	-51.27	378.33	9.93	-41.34
CC1=C(CNC2=CC(C(=O)[O-])=CC=C2OC(C)C)SN=N1	REAL300018278945	0	37	-1.0	-48.56	320.71	5.79	-42.77
CCCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC=C2OC(C)C)C=C1C	REAL300018278946	0	52	-1.0	-50.67	414.48	10.40	-40.27
COC1=C(C)C=NC(CNC2=CC(C(=O)[O-])=CC=C2OC(C)C)=C1C	REAL300018278947	0	48	-1.0	-52.97	384.07	7.42	-45.55
COC1=CC2=CC=CC=C2C=C1CNC1=CC(C(=O)[O-])=CC=C1OC(C)C	REAL300018278948	0	49	-1.0	-54.17	395.83	10.24	-43.93
CCC1CCCC(NC2=CC(C(=O)[O-])=CC=C2OC(C)C)C1	REAL300018278949	0	48	-1.0	-50.61	357.08	9.77	-40.84
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CC=C(S(C)(=O)=O)S1	REAL300018278950	0	42	-1.0	-56.54	374.65	5.31	-51.23
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CC=CC(F)=C1N	REAL300018278951	0	41	-1.0	-49.42	338.92	6.66	-42.76
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC1CC[N@H+](CC2=CC=CC=C2)C(C)C1	REAL300018278952	0	58	0.0	-67.63	427.75	11.78	-55.85
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC1CC[N@@H+](CC2=CC=CC=C2)C(C)C1	REAL300018278952	1	58	0.0	-65.04	434.54	12.10	-52.94
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CC=C(C(F)F)C=C1	REAL300018278953	0	42	-1.0	-51.59	355.71	9.56	-42.03
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CC2=CC(Cl)=CN=C2O1	REAL300018278954	0	41	-1.0	-51.57	360.96	6.59	-44.98
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CC=CC2=C1CCC2	REAL300018278955	0	46	-1.0	-51.44	365.79	10.46	-40.98
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=NC(Cl)=CS1	REAL300018278956	0	35	-1.0	-50.46	323.33	6.19	-44.27
COC1=NSC(CNC2=CC(C(=O)[O-])=CC=C2OC(C)C)=C1	REAL300018278957	0	39	-1.0	-48.88	338.88	4.55	-44.33
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=NC=CC2=CC=CC=C21	REAL300018278958	0	44	-1.0	-54.34	359.31	8.91	-45.43
CC1=C(CNC2=CC(C(=O)[O-])=CC=C2OC(C)C)C=NN1C	REAL300018278959	0	42	-1.0	-52.96	343.07	6.85	-46.11
CCN(CC)C1=CC=C(CNC2=CC(C(=O)[O-])=CC=C2OC(C)C)C=C1F	REAL300018278960	0	53	-1.0	-50.50	422.17	9.82	-40.68
COC1=CC(CNC2=CC(C(=O)[O-])=CC=C2OC(C)C)=C(SC)C=C1OC	REAL300018278961	0	51	-1.0	-54.74	417.90	8.74	-46.00
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC1CCN(C2=CC=C(N(C)C)C=C2)CC1	REAL300018278962	0	59	-1.0	-53.04	441.56	9.49	-43.55
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC(C)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300018278963	0	50	-1.0	-60.22	402.27	11.36	-48.86
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC1CC2CCC(C2)C1	REAL300018278964	0	46	-1.0	-51.97	332.51	10.36	-41.61
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC1CC(C)CC(C2=CC=CC=C2)C1	REAL300018278965	0	55	-1.0	-51.90	402.23	12.62	-39.28
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CN=C(C2CC2)O1	REAL300018278966	0	42	-1.0	-51.02	350.29	5.94	-45.08
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC1CC(C(C)(C)C)C1	REAL300018278967	0	48	-1.0	-50.32	361.74	9.27	-41.05
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=NC2=CC=C(F)C=C2S1	REAL300018278968	0	41	-1.0	-50.46	359.65	8.15	-42.31
COC1=CC(CNC2=CC(C(=O)[O-])=CC=C2OC(C)C)=CC2=CC=CC=C21	REAL300018278969	0	49	-1.0	-52.15	396.04	10.24	-41.91
CCOC1=CN=CC(CNC2=CC(C(=O)[O-])=CC=C2OC(C)C)=C1	REAL300018278970	0	45	-1.0	-50.90	367.86	7.04	-43.86
CCOC1=CC(F)=CC(CNC2=CC(C(=O)[O-])=CC=C2OC(C)C)=C1	REAL300018278971	0	46	-1.0	-50.15	379.32	8.93	-41.22
COC1=CC=C(C(C)CNC2=CC(C(=O)[O-])=CC=C2OC(C)C)C=C1	REAL300018278972	0	49	-1.0	-52.60	388.13	9.25	-43.35
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CC(C2CC2)=NN1C	REAL300018278973	0	46	-1.0	-50.16	373.87	8.28	-41.88
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC1CC[N@@H+]2CCCC2C1	REAL300018278974	0	49	0.0	-66.08	360.94	9.35	-56.73
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC1CC[N@H+]2CCCC2C1	REAL300018278974	1	49	0.0	-66.05	361.07	9.34	-56.71
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC1CCC2(CCCCC2)CC1	REAL300018278975	0	55	-1.0	-51.35	390.92	10.69	-40.66
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC(C)C(C)C1=CC=CC=C1	REAL300018278976	0	48	-1.0	-52.32	376.05	10.58	-41.74
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC1CC2=C(C1)C1=CC=CC=C1N2	REAL300018278977	0	47	-1.0	-50.65	375.99	9.86	-40.79
COC1=CC=CC2=C(CNC3=CC(C(=O)[O-])=CC=C3OC(C)C)C=CC=C12	REAL300018278978	0	49	-1.0	-52.57	392.77	10.09	-42.48
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CC=NN1CC1CC1	REAL300018278979	0	46	-1.0	-49.38	375.63	8.63	-40.75
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC(C)CCC1=CC=CN=C1	REAL300018278980	0	47	-1.0	-52.08	377.62	9.21	-42.87
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CC=CC(C(C)C)=C1	REAL300018278981	0	48	-1.0	-50.63	381.77	10.55	-40.08
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CC=C(S(N)(=O)=O)O1	REAL300018278982	0	41	-1.0	-56.08	358.91	1.77	-54.31
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC1CC=C(C2=CC=C(F)C=C2)CC1	REAL300018278983	0	50	-1.0	-52.09	402.17	11.84	-40.25
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC1CCC2(CCOCC2)CC1	REAL300018278984	0	53	-1.0	-51.95	382.49	8.34	-43.61
COC1=CN=CC(CNC2=CC(C(=O)[O-])=CC=C2OC(C)C)=C1C	REAL300018278985	0	45	-1.0	-50.96	362.40	6.86	-44.10
CCC1=CNC(CNC2=CC(C(=O)[O-])=CC=C2OC(C)C)=N1	REAL300018278986	0	42	-1.0	-53.25	344.33	6.67	-46.58
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCCC1=CC=C(F)C=C1Cl	REAL300018278987	0	42	-1.0	-52.34	362.02	9.85	-42.49
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CC2=CN=CC=C2O1	REAL300018278988	0	41	-1.0	-51.27	344.18	7.41	-43.86
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CC=C(C(F)(F)F)S1	REAL300018278989	0	39	-1.0	-48.48	352.43	8.93	-39.55
CC1=C2C=C(CNC3=CC(C(=O)[O-])=CC=C3OC(C)C)NC2=CC=C1	REAL300018278990	0	46	-1.0	-50.60	374.38	9.20	-41.40
CCOC1CCC(NC2=CC(C(=O)[O-])=CC=C2OC(C)C)CC1	REAL300018278991	0	49	-1.0	-50.95	372.40	8.47	-42.48
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CSC(C(F)(F)F)=C1	REAL300018278992	0	39	-1.0	-48.83	352.18	8.76	-40.07
CCCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC=C2OC(C)C)C(C)=C1	REAL300018278993	0	52	-1.0	-50.49	411.54	10.38	-40.11
CC1=C(C)NC(CNC2=CC(C(=O)[O-])=CC=C2OC(C)C)=N1	REAL300018278994	0	42	-1.0	-53.28	342.64	6.46	-46.82
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC=C2OC(C)C)C=C1OC1CC1	REAL300018278995	0	51	-1.0	-52.54	411.38	9.50	-43.04
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC1CCC2(CCCC2)CC1	REAL300018278996	0	52	-1.0	-51.53	380.37	10.36	-41.17
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=CC=C(C(F)F)N=C1	REAL300018278997	0	41	-1.0	-51.09	349.58	7.75	-43.34
CC(C)OC1=CC=C(C(=O)[O-])C=C1NC1CCC2=CC=CC=C2CC1	REAL300018278998	0	49	-1.0	-51.55	374.08	10.75	-40.80
CC(C)OC1=CC=C(C(=O)[O-])C=C1NCC1=NC=C(Br)S1	REAL300018278999	0	35	-1.0	-48.58	328.05	6.50	-42.08
CCC1(C)CCC(NC2=CC(C(=O)[O-])=CC=C2OC(C)C)CC1	REAL300018279000	0	51	-1.0	-50.93	366.14	9.88	-41.05
CC1=CC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=C1F	REAL300018279602	0	39	0.0	-39.77	341.06	10.88	-28.89
CC(C)=CCCC(C)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279604	0	45	0.0	-33.82	357.16	10.98	-22.84
CC1(C)CC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)CC(C)(C)C1	REAL300018279605	0	51	0.0	-32.54	383.96	11.52	-21.02
O=C([O-])CC([NH2+]CC1=CC2=CC=CC=C2S1)C1=CC=CC(Br)=C1	REAL300018279606	0	39	0.0	-38.53	351.72	11.72	-26.81
CC(C)OC1=CC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018279607	0	46	0.0	-35.91	383.58	11.03	-24.88
CC1=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=CC=C1F	REAL300018279608	0	39	0.0	-38.55	341.06	10.87	-27.68
O=C([O-])CC([NH2+]CC1=C2NC=CC2=CC=C1)C1=CC=CC(Br)=C1	REAL300018279609	0	40	0.0	-35.87	345.54	10.17	-25.70
O=C([O-])CC([NH2+]CC1=CSC([N+](=O)[O-])=C1)C1=CC=CC(Br)=C1	REAL300018279610	0	35	0.0	-42.80	334.32	9.96	-32.84
O=C([O-])CC(NCC1=CSC([N+](=O)[O-])=C1)C1=CC=CC(Br)=C1	REAL300018279610	1	34	-1.0	-47.00	331.27	8.63	-38.37
CC1CC(C)CC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300018279611	0	45	0.0	-29.83	347.52	10.56	-19.27
CC(C)CC1=CC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018279612	0	48	0.0	-34.28	395.60	12.88	-21.40
CC1=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=CC(C)=C1	REAL300018279613	0	42	0.0	-34.96	357.08	11.48	-23.48
O=C([O-])CC(NCC1=NC=CS1)C1=CC=CC(Br)=C1	REAL300018279614	0	31	-1.0	-45.40	295.97	5.99	-39.41
O=C([O-])CC([NH2+]CC1=NC=CS1)C1=CC=CC(Br)=C1	REAL300018279614	1	32	0.0	-32.53	299.14	7.32	-25.21
CC(C)C1CCC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300018279615	0	48	0.0	-33.35	368.80	11.32	-22.03
O=C([O-])CC([NH2+]CC1=CN=CN=C1)C1=CC=CC(Br)=C1	REAL300018279616	0	34	0.0	-39.67	304.09	8.21	-31.46
O=C([O-])CC(NCC1=CN=CN=C1)C1=CC=CC(Br)=C1	REAL300018279616	1	33	-1.0	-44.37	300.47	6.83	-37.54
O=C([O-])CC([NH2+]CC1=CC=NC2=CC=CC=C12)C1=CC=CC(Br)=C1	REAL300018279617	0	41	0.0	-39.04	347.33	10.33	-28.71
CC1CCCC1[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279618	0	39	0.0	-29.30	303.79	9.58	-19.72
O=C([O-])CC([NH2+]C1CCOCC1)C1=CC=CC(Br)=C1	REAL300018279619	0	37	0.0	-35.38	304.06	7.21	-28.17
CC(C)CCCC(C)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279620	0	47	0.0	-32.85	371.98	11.34	-21.51
CCCCC(CC)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279621	0	44	0.0	-31.68	325.59	9.64	-22.04
CCC1=CC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)S1	REAL300018279622	0	39	0.0	-32.19	348.05	10.88	-21.31
O=C([O-])CC([NH2+]CC1=CCCOC1)C1=CC=CC(Br)=C1	REAL300018279623	0	38	0.0	-34.77	321.31	8.03	-26.74
CN1C2=CC=CC=C2N=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279624	0	42	0.0	-42.85	360.89	10.55	-32.30
CN1C2=CC=CC=C2N=C1CNC(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279624	1	41	-1.0	-49.66	357.70	9.15	-40.51
O=C([O-])CC([NH2+]CC1=CC=C2OCCC2=C1)C1=CC=CC(Br)=C1	REAL300018279625	0	41	0.0	-38.12	350.15	10.00	-28.12
O=C([O-])CC([NH2+]CC1=CN=CS1)C1=CC=CC(Br)=C1	REAL300018279626	0	32	0.0	-51.42	295.82	7.18	-44.24
O=C([O-])CC(NCC1=CN=CS1)C1=CC=CC(Br)=C1	REAL300018279626	1	31	-1.0	-44.34	296.21	6.12	-38.22
O=C([O-])CC([NH2+]CC1=C2C=CNC2=CC=C1)C1=CC=CC(Br)=C1	REAL300018279627	0	40	0.0	-35.65	345.36	10.18	-25.47
CN1C=NC=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279628	0	36	0.0	-36.43	314.48	9.32	-27.11
CN1C=NC=C1CNC(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279628	1	35	-1.0	-46.88	311.60	8.02	-38.86
O=C([O-])CC([NH2+]CC1=CC=C2C=CNC2=C1)C1=CC=CC(Br)=C1	REAL300018279629	0	40	0.0	-38.72	345.70	10.20	-28.52
CC1=NN(C)C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279630	0	39	0.0	-38.90	337.03	8.34	-30.56
CC1=NN(C)C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279630	1	38	-1.0	-45.32	333.78	6.98	-38.34
CC(CC1=CC=CS1)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279631	0	39	0.0	-34.98	332.37	10.33	-24.65
O=C([O-])CC(NCC1=CSC=N1)C1=CC=CC(Br)=C1	REAL300018279632	0	31	-1.0	-46.94	295.35	5.84	-41.10
O=C([O-])CC([NH2+]CC1=CSC=N1)C1=CC=CC(Br)=C1	REAL300018279632	1	32	0.0	-38.11	298.97	7.18	-30.93
CC(C)(C)N1C=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018279633	0	45	0.0	-39.92	377.03	9.98	-29.94
CC(C)(C)N1C=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018279633	1	44	-1.0	-46.36	374.22	8.69	-37.67
CN1N=CC=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279634	0	36	0.0	-38.68	315.09	7.76	-30.92
CN1N=CC=C1CNC(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279634	1	35	-1.0	-44.92	311.85	6.39	-38.53
COC1=CC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=C1Cl	REAL300018279635	0	40	0.0	-37.54	359.87	10.02	-27.52
COC1=NC=CC=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279636	0	39	0.0	-39.09	339.88	6.94	-32.15
COC1=NC=CC=C1CNC(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279636	1	38	-1.0	-47.88	337.49	5.63	-42.25
O=C([O-])CC([NH2+]CC1=CC=CC2=NC=CC=C12)C1=CC=CC(Br)=C1	REAL300018279637	0	41	0.0	-38.90	346.71	10.31	-28.59
CC1=NC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)S1	REAL300018279638	0	35	0.0	-50.97	317.77	7.90	-43.07
CC1=NC=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)S1	REAL300018279638	1	34	-1.0	-45.26	317.93	6.78	-38.48
O=C([O-])CC([NH2+]CC1=CC=CC2=C1OCCO2)C1=CC=CC(Br)=C1	REAL300018279639	0	42	0.0	-37.67	357.05	9.37	-28.30
O=C([O-])CC(NCC1=CC=CC2=C1OCCO2)C1=CC=CC(Br)=C1	REAL300018279639	1	41	-1.0	-48.22	353.55	7.97	-40.25
CCCOC1=CC=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279640	0	46	0.0	-34.64	387.19	11.20	-23.44
CC(CN1C=NC=N1)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279641	0	38	0.0	-49.36	319.70	10.29	-39.07
CC1=C2C=C(C[NH2+]C(CC(=O)[O-])C3=CC=CC(Br)=C3)C=NC2=NN1	REAL300018279642	0	41	0.0	-63.50	354.13	8.45	-55.05
CC1=NC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018279643	0	37	0.0	-40.58	325.81	8.17	-32.41
CC1=NC=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018279643	1	36	-1.0	-44.54	321.68	6.78	-37.76
CCC1=NC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)S1	REAL300018279644	0	38	0.0	-50.85	339.25	8.65	-42.20
CCC1=NC=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)S1	REAL300018279644	1	37	-1.0	-45.08	339.41	7.53	-37.55
O=C([O-])CC([NH2+]CC1=CN=C2C=CC=CN12)C1=CC=CC(Br)=C1	REAL300018279645	0	39	0.0	-43.22	341.11	10.60	-32.62
CN(C)C1=NC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)S1	REAL300018279646	0	40	0.0	-36.30	356.07	9.12	-27.18
CC(C)OC1=CC=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279647	0	46	0.0	-33.97	384.20	11.09	-22.88
CC(C)C1=NC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=CS1	REAL300018279648	0	40	-1.0	-47.07	358.51	7.87	-39.20
CC(C)C1=NC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=CS1	REAL300018279648	1	41	0.0	-37.89	362.10	9.21	-28.68
O=C([O-])CC(NCC1=CSC(C2CC2)=N1)C1=CC=CC(Br)=C1	REAL300018279649	0	38	-1.0	-46.89	347.74	8.04	-38.85
O=C([O-])CC([NH2+]CC1=CSC(C2CC2)=N1)C1=CC=CC(Br)=C1	REAL300018279649	1	39	0.0	-38.37	350.81	9.40	-28.97
CCC1=NC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=CS1	REAL300018279650	0	37	-1.0	-47.20	339.31	7.28	-39.92
CCC1=NC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=CS1	REAL300018279650	1	38	0.0	-31.71	342.31	8.63	-23.08
CC(CCC1=CC=CC(F)=C1)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279651	0	45	0.0	-37.10	377.59	12.41	-24.69
CC1=CC=CC(CCC(C)[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279652	0	48	0.0	-34.94	392.58	13.01	-21.93
CC1=CC=C(CCC(C)[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018279653	0	48	0.0	-34.90	392.58	13.03	-21.87
O=C([O-])CC([NH2+]C1CCC(F)(F)CC1)C1=CC=CC(Br)=C1	REAL300018279654	0	39	0.0	-54.67	320.81	9.45	-45.22
O=C([O-])CC([NH2+]C1CC[NH+](CC2CC2)CC1)C1=CC=CC(Br)=C1	REAL300018279655	0	49	1.0	-103.11	377.52	11.34	-91.77
O=C([O-])CC(NC1CC[NH+](CC2CC2)CC1)C1=CC=CC(Br)=C1	REAL300018279655	1	48	0.0	-61.38	380.27	10.45	-50.93
CC(C)(C)C1=NC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=CS1	REAL300018279656	0	43	-1.0	-47.38	377.97	8.36	-39.02
CC(C)(C)C1=NC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=CS1	REAL300018279656	1	44	0.0	-31.41	380.96	9.71	-21.70
O=C([O-])CC([NH2+]CC1=CC2=NC=CN=C2C=C1)C1=CC=CC(Br)=C1	REAL300018279657	0	40	0.0	-43.91	350.38	8.59	-35.32
CC(C)(C)C1=NC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)S1	REAL300018279658	0	44	0.0	-35.48	381.30	9.98	-25.50
CC(C)(C)C1=NC=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)S1	REAL300018279658	1	43	-1.0	-45.18	378.07	8.60	-36.58
CC(C)C[NH+]1CCC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300018279659	0	51	1.0	-79.15	388.47	11.50	-67.65
CC(C)C[NH+]1CCC(NC(CC(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300018279659	1	50	0.0	-59.59	386.04	10.26	-49.33
CC1=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C(C)S1	REAL300018279660	0	39	0.0	-48.16	340.29	10.45	-37.71
CC([NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1)C1CCCC1	REAL300018279661	0	42	0.0	-33.04	325.78	9.92	-23.12
C#CCOC1=CC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018279662	0	42	0.0	-39.47	371.59	10.97	-28.50
CC(C)(C)[NH+]1CCC(NC(CC(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300018279663	0	50	0.0	-57.55	377.90	9.65	-47.90
CC(C)(C)[NH+]1CCC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300018279663	1	51	1.0	-75.41	378.96	10.80	-64.61
C=CCCC(CC)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279664	0	42	0.0	-32.07	317.30	9.42	-22.65
CCN1C=CN=C1CNC(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279665	0	38	-1.0	-47.25	328.26	8.18	-39.07
CCN1C=CN=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279665	1	39	0.0	-39.80	329.07	9.44	-30.36
CCOCC(C)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279666	0	39	0.0	-35.82	325.44	7.86	-27.96
CCCC(CC1=CC=CC=C1)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279667	0	48	0.0	-31.97	372.88	12.27	-19.70
C=CCC(C)C(C)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279668	0	42	0.0	-32.99	335.40	10.13	-22.86
CN1N=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C2=CC=CC=C21	REAL300018279669	0	42	0.0	-34.53	364.29	10.09	-24.44
CN1N=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)C2=CC=CC=C21	REAL300018279669	1	41	-1.0	-48.20	360.79	8.73	-39.47
CN1C=CC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279670	0	35	-1.0	-49.19	314.16	6.52	-42.67
CN1C=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279670	1	36	0.0	-38.90	317.21	7.89	-31.01
O=C([O-])CC([NH2+]CC1=C2C=CC=CC2=NN1)C1=CC=CC(Br)=C1	REAL300018279671	0	39	0.0	-42.91	341.22	8.79	-34.12
CN(C)C1=CC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=C1F	REAL300018279672	0	44	0.0	-37.69	375.24	9.72	-27.97
CC1=NSC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279673	0	35	0.0	-40.81	320.89	8.59	-32.22
CC1=NSC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279673	1	34	-1.0	-44.29	316.76	7.21	-37.08
CC(CC1=CSC=C1)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279674	0	39	0.0	-48.29	335.44	10.21	-38.08
CC1=CSC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279675	0	34	-1.0	-46.18	317.46	6.53	-39.65
CC1=CSC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279675	1	35	0.0	-32.46	320.94	7.91	-24.55
CC1=NC=CC=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279676	0	38	0.0	-38.31	323.34	8.95	-29.36
CC(CSC(C)(C)C)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279677	0	45	0.0	-29.04	370.37	10.91	-18.13
CN(C)C1=NC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)N1C	REAL300018279678	0	44	0.0	-37.03	366.90	9.58	-27.45
CN(C)C1=NC=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)N1C	REAL300018279678	1	43	-1.0	-46.08	363.08	8.19	-37.89
CC(C)OCC(C)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279679	0	42	0.0	-35.86	345.72	8.62	-27.24
COCC(CC(C)C)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279680	0	45	0.0	-33.76	359.92	8.89	-24.87
O=C([O-])CC([NH2+]C1CCCOC1)C1=CC=CC(Br)=C1	REAL300018279681	0	37	0.0	-31.56	304.23	7.19	-24.37
CC1(C)CCCC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300018279682	0	48	0.0	-34.40	369.62	11.40	-23.00
CC1=CC(N(C)C)=CC=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279683	0	47	0.0	-33.76	376.31	11.04	-22.72
O=C([O-])CC([NH2+]CC1=CC=C2CCCC2=C1)C1=CC=CC(Br)=C1	REAL300018279684	0	43	0.0	-35.67	359.88	12.08	-23.59
CC1=CC=CC=C1CC(C)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279685	0	45	0.0	-48.25	361.17	11.67	-36.58
CC1=CC=CC(CC(C)[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279686	0	45	0.0	-48.23	366.65	11.90	-36.33
COC1=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)SC=C1	REAL300018279687	0	37	0.0	-45.88	331.20	8.34	-37.54
O=C([O-])CC([NH2+]CCC1CCOCC1)C1=CC=CC(Br)=C1	REAL300018279688	0	43	0.0	-54.72	344.50	8.48	-46.24
O=C([O-])CC([NH2+]CC1CCSCC1)C1=CC=CC(Br)=C1	REAL300018279689	0	40	0.0	-55.22	331.74	9.96	-45.26
O=C([O-])CC([NH2+]CC1CCCCCC1)C1=CC=CC(Br)=C1	REAL300018279690	0	45	0.0	-33.87	346.81	10.96	-22.91
O=C([O-])CC(NCC1=NC2=C(CCCC2)S1)C1=CC=CC(Br)=C1	REAL300018279691	0	41	-1.0	-46.23	359.70	8.60	-37.63
O=C([O-])CC([NH2+]CC1=NC2=C(CCCC2)S1)C1=CC=CC(Br)=C1	REAL300018279691	1	42	0.0	-32.04	362.88	9.92	-22.12
O=C([O-])CC([NH2+]CC1=CC=NC=C1Cl)C1=CC=CC(Br)=C1	REAL300018279692	0	35	0.0	-38.40	321.56	8.88	-29.52
O=C([O-])CC(NCC1=CC=NC=C1Cl)C1=CC=CC(Br)=C1	REAL300018279692	1	34	-1.0	-44.88	320.48	7.48	-37.40
CC1=CC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=NN1C	REAL300018279693	0	38	-1.0	-50.09	333.63	6.98	-43.11
CC1=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=NN1C	REAL300018279693	1	39	0.0	-33.60	336.62	8.33	-25.27
CCC1=NC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018279694	0	40	0.0	-40.44	347.29	8.77	-31.67
CCC1=NC=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018279694	1	39	-1.0	-44.58	344.24	7.40	-37.18
CC1=CC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=NO1	REAL300018279695	0	34	-1.0	-46.82	308.21	6.96	-39.86
CC1=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=NO1	REAL300018279695	1	35	0.0	-39.76	311.28	8.32	-31.44
CCN1C=NC=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279696	0	39	0.0	-34.67	331.67	10.28	-24.39
CCN1C=NC=C1CNC(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279696	1	38	-1.0	-47.02	327.73	8.94	-38.08
CC1=NC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)N1C	REAL300018279697	0	39	0.0	-40.45	332.29	9.07	-31.38
CC1=NC=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)N1C	REAL300018279697	1	38	-1.0	-46.82	331.54	7.77	-39.05
O=C([O-])CC([NH2+]CC1=CC2=CC=NC=C2C=C1)C1=CC=CC(Br)=C1	REAL300018279698	0	41	0.0	-40.36	355.34	10.65	-29.71
O=C([O-])CC([NH2+]CC1=CN=C2CCCN12)C1=CC=CC(Br)=C1	REAL300018279699	0	40	0.0	-41.58	340.27	9.74	-31.84
O=C([O-])CC(NCC1=CN=C2CCCN12)C1=CC=CC(Br)=C1	REAL300018279699	1	39	-1.0	-49.13	337.29	8.39	-40.74
O=C([O-])CC([NH2+]CC1=CC=C(F)C=N1)C1=CC=CC(Br)=C1	REAL300018279700	0	35	0.0	-40.98	315.72	8.43	-32.55
O=C([O-])CC(NCC1=CC=C(F)C=N1)C1=CC=CC(Br)=C1	REAL300018279700	1	34	-1.0	-46.18	312.22	7.06	-39.12
CC1=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)SC=N1	REAL300018279701	0	35	0.0	-36.21	317.05	7.89	-28.32
COC1=CC(F)=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279702	0	40	0.0	-37.96	350.25	9.55	-28.41
CC(CC1=CN=CC=N1)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279703	0	40	0.0	-32.15	335.88	8.64	-23.51
CC(C)(C)C1=NC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018279704	0	46	0.0	-39.98	385.93	10.11	-29.87
CC(C)(C)C1=NC=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018279704	1	45	-1.0	-44.44	381.83	8.75	-35.69
CC1=NOC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279705	0	34	-1.0	-44.42	308.22	6.98	-37.44
CC1=NOC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279705	1	35	0.0	-42.22	311.28	8.35	-33.87
CC1=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=CO1	REAL300018279706	0	36	0.0	-49.77	310.83	8.70	-41.07
CC1=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)C=CO1	REAL300018279706	1	35	-1.0	-45.31	313.07	7.59	-37.72
CC1=CC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C(Cl)=C1	REAL300018279707	0	39	0.0	-47.15	345.14	11.04	-36.11
CC1=CC=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)C(Cl)=C1	REAL300018279707	1	38	-1.0	-45.42	345.11	9.92	-35.50
O=C([O-])CC([NH2+]CCC1=CC=CC(Cl)=C1)C1=CC=CC(Br)=C1	REAL300018279708	0	39	0.0	-37.53	352.54	11.45	-26.08
O=C([O-])CC(NCC1=NOC=C1)C1=CC=CC(Br)=C1	REAL300018279709	0	31	-1.0	-47.28	286.27	6.13	-41.15
O=C([O-])CC([NH2+]CC1=NOC=C1)C1=CC=CC(Br)=C1	REAL300018279709	1	32	0.0	-40.19	289.34	7.49	-32.70
CS(=O)C1=CC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018279710	0	41	0.0	-50.57	366.67	8.79	-41.78
CCC1CC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)CCO1	REAL300018279711	0	43	0.0	-51.52	342.76	8.51	-43.01
CC(C)C1CC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)CCO1	REAL300018279712	0	46	0.0	-51.35	359.78	9.04	-42.31
O=C([O-])CC([NH2+]CC1=CC=C2CCCCC2=C1)C1=CC=CC(Br)=C1	REAL300018279713	0	46	0.0	-35.11	377.03	12.66	-22.45
CC(C)CC(C)CC(C)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279714	0	50	0.0	-33.70	378.99	11.43	-22.27
CCC1CCC1[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279715	0	39	0.0	-29.98	322.48	9.76	-20.22
CC1=CC=C(C(C)C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018279716	0	45	0.0	-35.60	371.91	12.16	-23.44
COCC1=CC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)O1	REAL300018279717	0	40	0.0	-35.33	350.62	8.18	-27.15
COCC1=CC=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)O1	REAL300018279717	1	39	-1.0	-46.76	347.61	6.83	-39.93
CC(C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1)C1CCCCC1	REAL300018279718	0	48	0.0	-50.22	366.30	11.35	-38.87
CC1=CN=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)O1	REAL300018279719	0	34	-1.0	-47.08	308.63	4.39	-42.69
CC1=CNC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279720	0	35	-1.0	-47.25	312.52	6.17	-41.08
CC1=CNC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279720	1	36	0.0	-34.57	315.61	7.48	-27.09
CCOC1=CC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C(C)=C1	REAL300018279721	0	46	0.0	-34.81	376.17	10.87	-23.94
COC1=CC(C)=CC=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279722	0	43	0.0	-46.79	360.50	9.96	-36.83
COC1=CC(C)=CC=C1CNC(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279722	1	42	-1.0	-47.52	360.61	8.82	-38.70
CC1=NC(C)=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)O1	REAL300018279723	0	38	0.0	-52.02	329.13	6.08	-45.94
CC1=NC(C)=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)O1	REAL300018279723	1	37	-1.0	-46.13	329.53	5.02	-41.11
COCC1=CSC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279724	0	40	0.0	-50.51	356.52	8.74	-41.77
CCCC1=CC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)S1	REAL300018279725	0	42	0.0	-32.14	369.54	11.65	-20.49
CC1=CC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)N=C1	REAL300018279726	0	38	0.0	-32.03	330.68	8.99	-23.04
CC1=CC=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)N=C1	REAL300018279726	1	37	-1.0	-47.05	327.70	7.63	-39.42
O=C([O-])CC([NH2+]CC1=CC=NS1)C1=CC=CC(Br)=C1	REAL300018279727	0	32	0.0	-53.22	295.87	7.76	-45.46
O=C([O-])CC(NCC1=CC=NS1)C1=CC=CC(Br)=C1	REAL300018279727	1	31	-1.0	-44.09	295.00	6.61	-37.48
CC(C)N1C=CN=C1CNC(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279728	0	41	-1.0	-46.72	352.15	8.62	-38.10
CC(C)N1C=CN=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279728	1	42	0.0	-31.23	355.31	10.00	-21.23
CC1=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=CC=C1[N+](=O)[O-]	REAL300018279729	0	41	0.0	-39.78	348.09	11.13	-28.65
COC1=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=CC=C1Cl	REAL300018279730	0	40	0.0	-39.93	359.87	10.03	-29.90
CC1=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=CS1	REAL300018279731	0	36	0.0	-35.00	326.20	9.93	-25.07
O=C([O-])CC([NH2+]CC1=C2OC=CC2=CC=C1)C1=CC=CC(Br)=C1	REAL300018279732	0	39	0.0	-33.59	341.68	10.50	-23.09
CC1CSCC1[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279733	0	37	0.0	-31.08	302.46	9.32	-21.76
CCC1=NN(C)C=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279734	0	42	0.0	-37.26	356.74	9.25	-28.01
CCC1=NN(C)C=C1CNC(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279734	1	41	-1.0	-47.60	356.84	7.93	-39.67
O=C([O-])CC(NCC1=NN2CCCCC2=C1)C1=CC=CC(Br)=C1	REAL300018279735	0	42	-1.0	-49.93	355.34	8.16	-41.77
O=C([O-])CC([NH2+]CC1=NN2CCCCC2=C1)C1=CC=CC(Br)=C1	REAL300018279735	1	43	0.0	-38.26	358.93	9.52	-28.74
CCC1=CC=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279736	0	42	0.0	-49.46	353.89	11.34	-38.12
COC1=NC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)S1	REAL300018279737	0	36	0.0	-36.61	331.97	5.81	-30.80
COC1=NC=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)S1	REAL300018279737	1	35	-1.0	-44.48	328.74	4.43	-40.05
O=C([O-])CC([NH2+]C1CC2=CC=C(Cl)C=C2C1)C1=CC=CC(Br)=C1	REAL300018279738	0	40	0.0	-37.41	352.95	11.75	-25.66
CC1=NC=CN=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279739	0	37	0.0	-38.84	321.25	6.96	-31.88
CC1=NC=CN=C1CNC(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279739	1	36	-1.0	-46.50	318.16	5.66	-40.84
O=C([O-])CC([NH2+]C1CCC2(CC2)CC1)C1=CC=CC(Br)=C1	REAL300018279740	0	43	0.0	-32.89	340.08	10.59	-22.30
O=C([O-])CC([NH2+]CC1=CC2=C(C=N1)OCCO2)C1=CC=CC(Br)=C1	REAL300018279741	0	41	0.0	-35.32	353.70	7.52	-27.80
O=C([O-])CC(NCC1=CC2=C(C=N1)OCCO2)C1=CC=CC(Br)=C1	REAL300018279741	1	40	-1.0	-47.52	350.89	6.23	-41.29
O=C([O-])CC([NH2+]C1C[C@@H]2CC[C@@H](C2)C1)C1=CC=CC(Br)=C1	REAL300018279742	0	43	0.0	-32.82	330.28	10.38	-22.44
CC1=CC=CN2C(C[NH2+]C(CC(=O)[O-])C3=CC=CC(Br)=C3)=CN=C12	REAL300018279743	0	42	0.0	-38.07	362.62	11.21	-26.86
CCN1N=CN=C1CNC(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279744	0	37	-1.0	-45.62	324.21	8.01	-37.61
CCN1N=CN=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279744	1	38	0.0	-41.90	326.39	9.30	-32.60
CN1C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=CN=C1Cl	REAL300018279745	0	36	0.0	-55.65	327.41	8.80	-46.85
CN1C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=CN=C1Cl	REAL300018279745	1	35	-1.0	-45.04	327.56	7.70	-37.34
O=C([O-])CC([NH2+]CC1=CC(C(F)(F)F)=NN1)C1=CC=CC(Br)=C1	REAL300018279746	0	36	0.0	-42.32	335.72	7.55	-34.77
O=C([O-])CC(NCC1=CC(C(F)(F)F)=NN1)C1=CC=CC(Br)=C1	REAL300018279746	1	35	-1.0	-43.03	331.80	6.17	-36.86
CC1=CN=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)N1C	REAL300018279747	0	38	-1.0	-47.52	331.49	7.70	-39.82
CC1=CN=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)N1C	REAL300018279747	1	39	0.0	-41.73	334.38	9.01	-32.72
O=C([O-])CC([NH2+]CC1=CC2=C(F)C=CC=C2N1)C1=CC=CC(Br)=C1	REAL300018279748	0	40	0.0	-55.66	349.39	9.93	-45.73
O=C([O-])CC([NH2+]CC1=CC2=CC=C(F)C=C2N1)C1=CC=CC(Br)=C1	REAL300018279749	0	40	0.0	-39.13	352.75	10.20	-28.93
CCOC1=CC=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279750	0	42	0.0	-40.24	363.38	7.77	-32.47
CCOC1=CC=CC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279750	1	41	-1.0	-47.61	360.28	6.41	-41.20
CC1=C(Cl)C=CC=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279751	0	39	0.0	-34.09	339.34	11.05	-23.04
O=C([O-])CC([NH2+]CC1=CC2=CC=NC=C2S1)C1=CC=CC(Br)=C1	REAL300018279752	0	38	0.0	-41.33	346.46	9.93	-31.40
CC1=CC=CC2=NC=C(C[NH2+]C(CC(=O)[O-])C3=CC=CC(Br)=C3)N21	REAL300018279753	0	42	0.0	-36.50	350.17	10.96	-25.54
C=CCCCCCC(C)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279754	0	48	0.0	-34.32	382.26	11.87	-22.45
C=CCCCCC(C)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279755	0	45	0.0	-34.08	360.76	11.09	-22.99
CC1=CC(Cl)=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279756	0	39	0.0	-51.49	349.20	11.10	-40.39
COCC1=CC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018279757	0	43	0.0	-36.46	369.52	9.92	-26.54
COCC(CC(C)(C)C)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279758	0	48	0.0	-41.58	365.92	9.52	-32.06
CC1=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=CC2=CC=CN=C12	REAL300018279759	0	44	0.0	-39.79	375.51	11.35	-28.44
CC(C)C1CCCC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300018279760	0	48	0.0	-50.09	365.23	11.02	-39.07
CC1=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)SN=N1	REAL300018279761	0	34	0.0	-39.59	313.62	7.35	-32.24
CC1=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)SN=N1	REAL300018279761	1	33	-1.0	-43.76	310.39	5.99	-37.77
COC1=C(C)C=NC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1C	REAL300018279762	0	45	0.0	-37.02	376.81	8.97	-28.05
COC1=C(C)C=NC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1C	REAL300018279762	1	44	-1.0	-47.33	373.32	7.60	-39.73
CCC1CCCC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300018279763	0	45	0.0	-49.94	348.40	10.55	-39.39
NC1=C(F)C=CC=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279764	0	38	0.0	-36.52	330.44	8.31	-28.21
O=C([O-])CC([NH2+]CC1=CC=C(C(F)F)C=C1)C1=CC=CC(Br)=C1	REAL300018279765	0	39	0.0	-40.14	348.62	11.12	-29.02
O=C([O-])CC([NH2+]CC1=CC=CC2=C1CCC2)C1=CC=CC(Br)=C1	REAL300018279766	0	43	0.0	-34.66	358.62	12.02	-22.64
O=C([O-])CC(NCC1=NC(Cl)=CS1)C1=CC=CC(Br)=C1	REAL300018279767	0	31	-1.0	-45.63	313.05	6.38	-39.25
O=C([O-])CC([NH2+]CC1=NC(Cl)=CS1)C1=CC=CC(Br)=C1	REAL300018279767	1	32	0.0	-33.47	316.12	7.74	-25.73
COC1=NSC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279768	0	36	0.0	-54.33	328.31	5.83	-48.50
COC1=NSC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279768	1	35	-1.0	-43.58	327.52	4.71	-38.87
O=C([O-])CC([NH2+]CC1=NC=CC2=CC=CC=C21)C1=CC=CC(Br)=C1	REAL300018279769	0	41	0.0	-37.86	350.34	10.40	-27.46
CC1=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=NN1C	REAL300018279770	0	39	0.0	-52.90	330.56	8.17	-44.73
O=C([O-])CC([NH2+]C1CC2CCC(C2)C1)C1=CC=CC(Br)=C1	REAL300018279771	0	43	0.0	-33.10	325.31	10.04	-23.06
O=C([O-])CC(NCC1=CN=C(C2CC2)O1)C1=CC=CC(Br)=C1	REAL300018279772	0	38	-1.0	-45.68	340.00	6.12	-39.56
O=C([O-])CC([NH2+]CC1=CN=C(C2CC2)O1)C1=CC=CC(Br)=C1	REAL300018279772	1	39	0.0	-36.82	342.98	7.47	-29.35
CC(C)(C)C1CC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300018279773	0	45	0.0	-44.45	351.87	10.46	-33.99
CCOC1=CN=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279774	0	42	0.0	-38.58	360.62	8.58	-30.00
CCOC1=CN=CC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279774	1	41	-1.0	-45.42	356.49	7.19	-38.23
CCOC1=CC(F)=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279775	0	43	0.0	-53.02	368.83	10.22	-42.80
COC1=CC=C(C(C)C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018279776	0	46	0.0	-37.43	380.12	10.77	-26.66
CN1N=C(C2CC2)C=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279777	0	43	0.0	-54.11	363.33	9.56	-44.55
CN1N=C(C2CC2)C=C1CNC(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279777	1	42	-1.0	-44.81	363.07	8.50	-36.31
O=C([O-])CC([NH2+]C1CC[N@@H+]2CCCC2C1)C1=CC=CC(Br)=C1	REAL300018279778	0	46	1.0	-75.32	354.88	10.57	-64.75
O=C([O-])CC([NH2+]C1CC[N@H+]2CCCC2C1)C1=CC=CC(Br)=C1	REAL300018279778	1	46	1.0	-78.70	349.09	10.20	-68.50
O=C([O-])CC(NC1CC[N@@H+]2CCCC2C1)C1=CC=CC(Br)=C1	REAL300018279778	1	45	0.0	-60.56	349.12	9.60	-50.96
O=C([O-])CC(NC1CC[N@H+]2CCCC2C1)C1=CC=CC(Br)=C1	REAL300018279778	1	45	0.0	-58.82	353.72	9.30	-49.52
O=C([O-])CC([NH2+]C1CCC2(CCCCC2)CC1)C1=CC=CC(Br)=C1	REAL300018279779	0	52	0.0	-34.02	381.81	12.04	-21.98
CC([NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1)C(C)C1=CC=CC=C1	REAL300018279780	0	45	0.0	-33.26	364.47	11.89	-21.37
O=C([O-])CC([NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)C1=CC=CC(Br)=C1	REAL300018279781	0	44	0.0	-36.06	367.41	11.23	-24.83
O=C([O-])CC([NH2+]CC1=CC=NN1CC1CC1)C1=CC=CC(Br)=C1	REAL300018279782	0	43	0.0	-37.68	365.39	10.10	-27.58
O=C([O-])CC(NCC1=CC=NN1CC1CC1)C1=CC=CC(Br)=C1	REAL300018279782	1	42	-1.0	-43.40	364.46	8.80	-34.60
CC(CCC1=CC=CN=C1)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279783	0	44	0.0	-37.19	359.70	10.20	-26.99
CC(C)C1=CC=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279784	0	45	0.0	-35.06	374.49	12.08	-22.98
CN1N=CN=C1CNC(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279785	0	34	-1.0	-46.26	306.02	7.09	-39.17
CN1N=CN=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279785	1	35	0.0	-36.68	309.62	8.42	-28.26
O=C([O-])CC([NH2+]C1CCC2(CCOCC2)CC1)C1=CC=CC(Br)=C1	REAL300018279786	0	50	0.0	-36.08	373.05	9.73	-26.35
COC1=CN=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1C	REAL300018279787	0	42	0.0	-36.51	352.90	8.34	-28.17
CCC1=CNC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279788	0	38	-1.0	-48.19	334.25	6.97	-41.22
CCC1=CNC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279788	1	39	0.0	-34.29	337.04	8.22	-26.07
O=C([O-])CC([NH2+]CC1=CC2=CN=CC=C2O1)C1=CC=CC(Br)=C1	REAL300018279789	0	38	0.0	-42.61	336.94	8.97	-33.64
O=C([O-])CC(NCC1=CC2=CN=CC=C2O1)C1=CC=CC(Br)=C1	REAL300018279789	1	37	-1.0	-46.29	333.35	7.61	-38.68
CC1=C2C=C(C[NH2+]C(CC(=O)[O-])C3=CC=CC(Br)=C3)NC2=CC=C1	REAL300018279790	0	43	0.0	-53.18	363.84	10.50	-42.68
CCOC1CCC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300018279791	0	46	0.0	-48.78	361.92	9.44	-39.34
CC1=C(C)NC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279792	0	38	-1.0	-48.50	331.82	6.71	-41.79
CC1=C(C)NC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279792	1	39	0.0	-41.41	335.42	8.03	-33.38
CC1=CCC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300018279793	0	40	0.0	-30.26	319.50	9.77	-20.49
O=C([O-])CC([NH2+]C1CCC2(CCCC2)CC1)C1=CC=CC(Br)=C1	REAL300018279794	0	49	0.0	-32.74	365.85	11.45	-21.29
O=C([O-])CC([NH2+]CC1=CC=C(C(F)F)N=C1)C1=CC=CC(Br)=C1	REAL300018279795	0	38	0.0	-40.55	343.68	9.24	-31.31
O=C([O-])CC([NH2+]C1CCC2=CC=CC=C2CC1)C1=CC=CC(Br)=C1	REAL300018279796	0	46	0.0	-33.44	362.51	11.91	-21.53
CCC1(C)CCC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300018279797	0	48	0.0	-33.26	361.11	10.95	-22.31
O=C([O-])CC([NH2+]C1CCCC2=CC=CC=C2C1)C1=CC=CC(Br)=C1	REAL300018279798	0	46	0.0	-35.10	358.67	11.78	-23.32
CN1C=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C(C(F)F)=N1	REAL300018279799	0	39	0.0	-48.73	343.19	8.61	-40.12
CN1C=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)C(C(F)F)=N1	REAL300018279799	1	38	-1.0	-51.44	347.61	7.42	-44.02
CC([NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1)C1CCCCCC1	REAL300018279800	0	48	0.0	-32.01	358.88	11.33	-20.68
CCC1(CC)CCC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300018279801	0	51	0.0	-50.77	372.58	11.20	-39.57
O=C([O-])CC([NH2+]CC1=CC=CC2=C1CCOC2)C1=CC=CC(Br)=C1	REAL300018279802	0	44	0.0	-36.63	361.04	10.12	-26.51
O=C([O-])CC([NH2+]CC1CC1C1=CC=C(F)C=C1)C1=CC=CC(Br)=C1	REAL300018279803	0	43	0.0	-39.06	370.04	12.38	-26.68
CC1CC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300018279804	0	36	0.0	-33.65	295.65	8.77	-24.88
CCCN1N=CC=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279805	0	42	0.0	-51.03	350.13	9.19	-41.84
CCCN1N=CC=C1CNC(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279805	1	41	-1.0	-44.39	350.59	8.11	-36.28
CC1=CC=C2C=C(C[NH2+]C(CC(=O)[O-])C3=CC=CC(Br)=C3)NC2=C1	REAL300018279806	0	43	0.0	-52.98	364.32	10.53	-42.45
O=C([O-])CC([NH2+]CC1=C2CCCN2N=C1)C1=CC=CC(Br)=C1	REAL300018279807	0	40	0.0	-41.64	340.81	8.77	-32.87
O=C([O-])CC(NCC1=C2CCCN2N=C1)C1=CC=CC(Br)=C1	REAL300018279807	1	39	-1.0	-48.35	336.68	7.39	-40.96
O=C([O-])CC(NCC1=NN2CCCC2=C1)C1=CC=CC(Br)=C1	REAL300018279808	0	39	-1.0	-51.30	337.27	7.34	-43.96
O=C([O-])CC([NH2+]CC1=NN2CCCC2=C1)C1=CC=CC(Br)=C1	REAL300018279808	1	40	0.0	-39.49	340.87	8.70	-30.79
CC(C)C1CCC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300018279809	0	45	0.0	-32.26	348.63	10.50	-21.76
O=C([O-])CC([NH2+]CC1=CC2=CC=CN=C2O1)C1=CC=CC(Br)=C1	REAL300018279810	0	38	0.0	-46.22	336.98	7.66	-38.56
O=C([O-])CC(NCC1=CC2=CC=CN=C2O1)C1=CC=CC(Br)=C1	REAL300018279810	1	37	-1.0	-51.13	333.49	6.29	-44.84
CC1CCCC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300018279811	0	45	0.0	-29.65	341.29	10.34	-19.31
CCC1CCCC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300018279812	0	48	0.0	-29.59	360.90	11.07	-18.52
CC1(C)CCCC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300018279813	0	48	0.0	-30.05	350.21	10.45	-19.60
CC(C)(C)C1CCCC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300018279814	0	54	0.0	-30.28	393.64	12.06	-18.22
CC1CC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)CCN1C	REAL300018279815	0	44	0.0	-50.15	342.80	7.35	-42.80
CC1CC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)CC[N@@H+]1C	REAL300018279815	1	45	1.0	-81.20	334.44	9.59	-71.61
CC1CC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)CC[N@H+]1C	REAL300018279815	1	45	1.0	-100.92	338.37	9.31	-91.61
CC1CC(NC(CC(=O)[O-])C2=CC=CC(Br)=C2)CC[N@@H+]1C	REAL300018279815	1	44	0.0	-55.21	344.37	8.64	-46.57
CC1CC(NC(CC(=O)[O-])C2=CC=CC(Br)=C2)CC[N@H+]1C	REAL300018279815	1	44	0.0	-60.73	340.26	8.33	-52.40
O=C([O-])CC([NH2+]CC1=CC2=CC(F)=CC=C2O1)C1=CC=CC(Br)=C1	REAL300018279816	0	39	0.0	-40.82	348.63	10.77	-30.05
CC([NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1)C1CCCO1	REAL300018279817	0	40	0.0	-35.12	324.09	7.95	-27.17
COCC1=CC=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279818	0	43	0.0	-36.16	369.40	9.90	-26.26
CN(C)CC1=NC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=CS1	REAL300018279819	0	42	-1.0	-47.83	372.48	5.30	-42.53
CN(C)CC1=NC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=CS1	REAL300018279819	1	43	0.0	-31.80	375.47	6.65	-25.15
CC1=CC=C(CC[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018279820	0	42	0.0	-36.82	357.25	11.62	-25.20
O=C([O-])CC([NH2+]CC1=CC=CC=C1C1CC1)C1=CC=CC(Br)=C1	REAL300018279821	0	43	0.0	-32.46	355.17	12.06	-20.40
O=C([O-])CC([NH2+]CCC1=CC=C(F)C=C1F)C1=CC=CC(Br)=C1	REAL300018279822	0	39	0.0	-36.81	347.83	11.07	-25.74
CC1=CC(CC[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=CC(C)=C1	REAL300018279823	0	45	0.0	-36.80	378.78	12.29	-24.51
CC(CCC1=CSC=C1)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279824	0	42	0.0	-34.81	354.85	10.92	-23.89
CC(CC1=CN(C)N=C1)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279825	0	42	0.0	-54.38	348.51	8.95	-45.43
CN1N=CC2=CC(C[NH2+]C(CC(=O)[O-])C3=CC=CC(Br)=C3)=CN=C21	REAL300018279826	0	41	0.0	-45.67	358.57	9.29	-36.38
CN1C=C(CCC[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018279827	0	42	0.0	-40.02	360.16	9.50	-30.52
CCC1=CN=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)S1	REAL300018279828	0	37	-1.0	-46.04	339.47	7.53	-38.51
CCC1=CN=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)S1	REAL300018279828	1	38	0.0	-35.68	342.64	8.91	-26.77
O=C([O-])CC([NH2+]CC1=CC=C(F)N=C1)C1=CC=CC(Br)=C1	REAL300018279829	0	35	0.0	-44.11	315.60	8.33	-35.78
O=C([O-])CC(NCC1=CC=C(F)N=C1)C1=CC=CC(Br)=C1	REAL300018279829	1	34	-1.0	-45.26	312.10	6.98	-38.28
O=C([O-])CC([NH2+]C1CCC2COCCC2C1)C1=CC=CC(Br)=C1	REAL300018279830	0	47	0.0	-32.78	351.20	9.28	-23.50
CC1(C)CC2(CC([NH2+]C(CC(=O)[O-])C3=CC=CC(Br)=C3)C2)CO1	REAL300018279831	0	47	0.0	-36.55	372.55	9.52	-27.03
CC1CC2(CC([NH2+]C(CC(=O)[O-])C3=CC=CC(Br)=C3)C2)CO1	REAL300018279832	0	44	0.0	-35.32	358.47	9.07	-26.25
O=C([O-])CC([NH2+]C1CCOC2=CC=CC=C2C1)C1=CC=CC(Br)=C1	REAL300018279833	0	44	0.0	-31.73	354.98	10.22	-21.51
O=C([O-])CC([NH2+]C1CCCC2=C(C=CS2)C1)C1=CC=CC(Br)=C1	REAL300018279834	0	43	0.0	-35.35	354.98	11.13	-24.22
CN1C=NC2=CC=CC(C[NH2+]C(CC(=O)[O-])C3=CC=CC(Br)=C3)=C21	REAL300018279835	0	42	0.0	-38.53	348.65	11.25	-27.28
COC1=CC=C(C)C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279836	0	43	0.0	-48.89	355.46	9.84	-39.05
O=C([O-])CC(NCC1=NOC(C2CCC2)=C1)C1=CC=CC(Br)=C1	REAL300018279837	0	41	-1.0	-45.99	356.03	9.05	-36.94
O=C([O-])CC([NH2+]CC1=NOC(C2CCC2)=C1)C1=CC=CC(Br)=C1	REAL300018279837	1	42	0.0	-32.08	359.61	10.44	-21.64
CC1(C2=CC(CNC(CC(=O)[O-])C3=CC=CC(Br)=C3)=NO2)CC1	REAL300018279838	0	41	-1.0	-47.51	358.43	8.98	-38.53
CC1(C2=CC(C[NH2+]C(CC(=O)[O-])C3=CC=CC(Br)=C3)=NO2)CC1	REAL300018279838	1	42	0.0	-39.36	361.90	10.32	-29.04
CCC1=CC=CC=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279839	0	42	0.0	-47.06	344.38	11.19	-35.87
CC1=CC(F)=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279840	0	39	0.0	-52.39	338.88	10.66	-41.73
CC1=CC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C(C)=C1C	REAL300018279841	0	45	0.0	-32.93	363.96	11.91	-21.02
O=C([O-])CC([NH2+]CC1=CN=C2CCCCCN12)C1=CC=CC(Br)=C1	REAL300018279842	0	46	0.0	-40.84	370.34	10.56	-30.28
O=C([O-])CC(NCC1=CN=C2CCCCCN12)C1=CC=CC(Br)=C1	REAL300018279842	1	45	-1.0	-46.99	366.95	9.20	-37.79
CC1=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=CC=C1C1CC1	REAL300018279843	0	46	0.0	-35.41	381.37	12.79	-22.62
CCOC1=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=CC=N1	REAL300018279844	0	42	0.0	-41.36	363.28	7.82	-33.54
CC1=CC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=C1C1CC1	REAL300018279845	0	46	0.0	-35.40	381.37	12.79	-22.61
O=C([O-])CC([NH2+]C1CC(C2CCC2)C1)C1=CC=CC(Br)=C1	REAL300018279846	0	43	0.0	-33.50	345.24	10.97	-22.53
O=C([O-])CC(NCC1=NOC(C2CC2)=C1)C1=CC=CC(Br)=C1	REAL300018279847	0	38	-1.0	-47.73	339.42	8.55	-39.18
O=C([O-])CC([NH2+]CC1=NOC(C2CC2)=C1)C1=CC=CC(Br)=C1	REAL300018279847	1	39	0.0	-32.90	342.83	9.89	-23.01
CC(C)C1=CC=C(O)C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279848	0	46	0.0	-50.69	378.81	9.24	-41.45
O=C([O-])CC([NH2+]C1CCC2(CCC2)CC1)C1=CC=CC(Br)=C1	REAL300018279849	0	46	0.0	-33.79	357.10	11.21	-22.58
CC1=CC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=C1O	REAL300018279850	0	40	0.0	-38.08	345.44	8.08	-30.00
O=C([O-])CC(NCC1=NC(C2CC2)=CS1)C1=CC=CC(Br)=C1	REAL300018279851	0	38	-1.0	-45.12	346.48	8.02	-37.10
O=C([O-])CC([NH2+]CC1=NC(C2CC2)=CS1)C1=CC=CC(Br)=C1	REAL300018279851	1	39	0.0	-37.80	350.10	9.39	-28.41
O=C([O-])CC(NCC1=CN(CC2CC2)N=N1)C1=CC=CC(Br)=C1	REAL300018279852	0	41	-1.0	-49.57	360.83	7.71	-41.86
O=C([O-])CC([NH2+]CC1=CN(CC2CC2)N=N1)C1=CC=CC(Br)=C1	REAL300018279852	1	42	0.0	-35.72	363.99	9.09	-26.63
O=C([O-])CC([NH2+]CC1=CC=C2CCOC2=C1)C1=CC=CC(Br)=C1	REAL300018279853	0	41	0.0	-52.59	346.94	9.77	-42.82
O=C([O-])CC(NCC1=NC2=C(CCCC2)N1)C1=CC=CC(Br)=C1	REAL300018279854	0	42	-1.0	-47.08	354.41	7.97	-39.11
O=C([O-])CC([NH2+]CC1=NC2=C(CCCC2)N1)C1=CC=CC(Br)=C1	REAL300018279854	1	43	0.0	-33.98	357.22	9.23	-24.75
O=C([O-])CC([NH2+]CC1=CC=C2COCCC2=C1)C1=CC=CC(Br)=C1	REAL300018279855	0	44	0.0	-37.20	368.05	10.26	-26.94
CSC1=CC=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279856	0	40	0.0	-34.68	354.55	11.19	-23.49
CC1(C)C2CC([NH2+]C(CC(=O)[O-])C3=CC=CC(Br)=C3)CC21	REAL300018279857	0	43	0.0	-50.82	338.60	10.47	-40.35
CCN1C=CC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279858	0	38	-1.0	-49.27	335.70	7.38	-41.89
CCN1C=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279858	1	39	0.0	-38.72	338.74	8.76	-29.96
O=C([O-])CC([NH2+]CC1=CC=C(CC2CC2)S1)C1=CC=CC(Br)=C1	REAL300018279859	0	43	0.0	-35.52	379.53	12.42	-23.10
O=C([O-])CC([NH2+]CC1=CC=C(OC2CC2)C=C1)C1=CC=CC(Br)=C1	REAL300018279860	0	44	0.0	-52.62	371.76	10.92	-41.70
CCCN1C=CC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279861	0	41	-1.0	-50.03	356.74	8.16	-41.87
CCCN1C=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279861	1	42	0.0	-38.49	360.24	9.52	-28.97
CC(C)N1C=CC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279862	0	41	-1.0	-49.87	353.91	7.90	-41.97
CC(C)N1C=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279862	1	42	0.0	-38.20	357.43	9.28	-28.92
CC(C)(C)C1=CN=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279863	0	47	0.0	-38.99	385.74	10.67	-28.32
CN1C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=NC2=C1CCCC2	REAL300018279864	0	45	-1.0	-48.71	373.90	9.51	-39.20
CN1C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=NC2=C1CCCC2	REAL300018279864	1	46	0.0	-32.82	377.08	10.85	-21.97
CC1=CC=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279865	0	38	0.0	-31.71	331.02	8.99	-22.72
CC1=CC=CC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279865	1	37	-1.0	-47.34	327.44	7.59	-39.75
O=C([O-])CC([NH2+]CC1=CC2=CC=CC=C2C=N1)C1=CC=CC(Br)=C1	REAL300018279866	0	41	0.0	-32.90	355.61	10.62	-22.28
O=C([O-])CC(NCC1=CC2=CC=CC=C2C=N1)C1=CC=CC(Br)=C1	REAL300018279866	1	40	-1.0	-49.57	352.00	9.24	-40.33
COC1=NC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=CC=C1C	REAL300018279867	0	42	0.0	-40.23	361.64	7.56	-32.67
COC1=NC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=CC=C1C	REAL300018279867	1	41	-1.0	-47.63	358.05	6.22	-41.41
O=C([O-])CC([NH2+]CC1=CC=CC2=C1COCC2)C1=CC=CC(Br)=C1	REAL300018279868	0	44	0.0	-34.43	359.56	10.09	-24.34
O=C([O-])CC([NH2+]CC1=CC2=C(CCCC2)O1)C1=CC=CC(Br)=C1	REAL300018279869	0	43	0.0	-36.89	358.61	11.01	-25.88
O=C([O-])CC(NCC1=CC2=C(CCCC2)O1)C1=CC=CC(Br)=C1	REAL300018279869	1	42	-1.0	-46.09	355.02	9.66	-36.43
CCC(C)N1N=CC=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279870	0	45	0.0	-36.44	375.64	9.94	-26.50
CCC(C)N1N=CC=C1CNC(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279870	1	44	-1.0	-43.50	371.52	8.56	-34.94
O=C([O-])CC([NH2+]C1CC2CCCCC2C1)C1=CC=CC(Br)=C1	REAL300018279871	0	46	0.0	-29.97	353.45	11.05	-18.92
COC1=CC(C)=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018279872	0	42	0.0	-38.75	352.85	7.32	-31.43
O=C([O-])CC([NH2+]CC1=NC2=CC=CC=C2S1)C1=CC=CC(Br)=C1	REAL300018279873	0	38	0.0	-37.60	346.12	9.65	-27.95
O=C([O-])CC(NCC1=NC2=CC=CC=C2S1)C1=CC=CC(Br)=C1	REAL300018279873	1	37	-1.0	-47.72	342.84	8.30	-39.42
CC1=NOC(C2CC([NH2+]C(CC(=O)[O-])C3=CC=CC(Br)=C3)C2)=N1	REAL300018279874	0	41	0.0	-58.24	350.04	7.42	-50.82
O=C([O-])CC([NH2+]C1CC(C2CCOCC2)C1)C1=CC=CC(Br)=C1	REAL300018279875	0	47	0.0	-35.89	376.08	9.89	-26.00
CCCN1C=NC=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279876	0	42	0.0	-38.25	350.86	10.97	-27.28
CCCN1C=NC=C1CNC(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279876	1	41	-1.0	-46.77	349.23	9.68	-37.09
CCC1=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=NN1CC	REAL300018279877	0	45	0.0	-49.36	370.29	9.84	-39.52
CCC1=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)C=NN1CC	REAL300018279877	1	44	-1.0	-46.18	375.12	8.80	-37.38
CC(F)(F)C1=CC=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018279878	0	42	0.0	-36.15	367.54	11.70	-24.45
O=C([O-])CC([NH2+]C1CC2CCCCCC2C1)C1=CC=CC(Br)=C1	REAL300018279879	0	49	0.0	-30.04	362.26	11.41	-18.63
O=C([O-])CC([NH2+]CC1=CC=C2CCOCC2=C1)C1=CC=CC(Br)=C1	REAL300018279880	0	44	0.0	-37.71	368.05	10.27	-27.44
O=C([O-])CC([NH2+]CC=CC1=CC=NC=C1)C1=CC=CC(Br)=C1	REAL300018279881	0	39	0.0	-57.74	337.05	9.44	-48.30
CCC1=CC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)N=C1	REAL300018279882	0	41	0.0	-38.33	352.23	9.76	-28.57
CCC1=CC=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)N=C1	REAL300018279882	1	40	-1.0	-47.90	348.74	8.39	-39.51
O=C([O-])CC([NH2+]CC1=CC2=CN=CC=C2C=C1)C1=CC=CC(Br)=C1	REAL300018279883	0	41	0.0	-41.08	355.34	10.65	-30.43
CC1=CC2=CC=CC(C[NH2+]C(CC(=O)[O-])C3=CC=CC(Br)=C3)=C2O1	REAL300018279884	0	42	0.0	-49.42	360.19	11.09	-38.33
O=C([O-])CC([NH2+]CC1=CC=NN1CC(F)F)C1=CC=CC(Br)=C1	REAL300018279885	0	39	0.0	-49.51	340.04	8.74	-40.77
O=C([O-])CC(NCC1=CC=NN1CC(F)F)C1=CC=CC(Br)=C1	REAL300018279885	1	38	-1.0	-44.90	342.31	7.63	-37.27
O=C([O-])CC([NH2+]CC1=CC2=C[NH+]=CC=C2N1)C1=CC=CC(Br)=C1	REAL300018279886	0	40	1.0	-95.45	341.11	8.59	-86.86
O=C([O-])CC(NCC1=NN(C2CCC2)C=C1)C1=CC=CC(Br)=C1	REAL300018279887	0	42	-1.0	-49.34	356.84	8.41	-40.93
O=C([O-])CC([NH2+]CC1=NN(C2CCC2)C=C1)C1=CC=CC(Br)=C1	REAL300018279887	1	43	0.0	-38.36	360.44	9.75	-28.61
O=C([O-])CC(NCC1=NN(CC(F)F)C=C1)C1=CC=CC(Br)=C1	REAL300018279888	0	38	-1.0	-49.52	348.24	7.68	-41.84
O=C([O-])CC([NH2+]CC1=NN(CC(F)F)C=C1)C1=CC=CC(Br)=C1	REAL300018279888	1	39	0.0	-42.97	350.59	9.07	-33.90
CC1=CN(C)C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279889	0	38	-1.0	-48.03	332.75	7.80	-40.23
CC1=CN(C)C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018279889	1	39	0.0	-33.12	335.93	9.14	-23.98
O=C([O-])CC([NH2+]C1CC2CCCC(C2)C1)C1=CC=CC(Br)=C1	REAL300018279890	0	46	0.0	-29.96	347.81	10.95	-19.01
O=C([O-])CC(NCC1=NN(C2CCCC2)C=C1)C1=CC=CC(Br)=C1	REAL300018279891	0	45	-1.0	-49.26	376.62	9.17	-40.09
O=C([O-])CC([NH2+]CC1=NN(C2CCCC2)C=C1)C1=CC=CC(Br)=C1	REAL300018279891	1	46	0.0	-37.90	380.10	10.54	-27.36
O=C([O-])CC([NH2+]CC1=C2OC=CC2=C(F)C=C1)C1=CC=CC(Br)=C1	REAL300018279892	0	39	0.0	-41.68	347.93	10.56	-31.12
O=C([O-])CC([NH2+]CC=CC1=CC=CC=C1)C1=CC=CC(Br)=C1	REAL300018279893	0	40	0.0	-36.08	345.38	11.48	-24.60
CC1=NN(C2CCC2)C=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279894	0	46	0.0	-51.98	378.71	10.28	-41.70
CC1=NN(C2CCC2)C=C1CNC(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279894	1	45	-1.0	-46.20	379.69	9.13	-37.07
COC1=CC=CC=C1C=CC[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279895	0	44	0.0	-35.39	373.75	10.83	-24.56
CC(C)(C)N1CCCC([NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300018279896	0	50	0.0	-32.26	377.44	8.69	-23.57
CC(C)(C)[N@@H+]1CCCC(NC(CC(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300018279896	1	50	0.0	-54.87	380.93	9.93	-44.94
CC(C)(C)[N@H+]1CCCC(NC(CC(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300018279896	1	50	0.0	-58.82	375.05	10.18	-48.64
O=C([O-])CC([NH2+]CC1=CC=C(CF)C=C1)C1=CC=CC(Br)=C1	REAL300018279897	0	39	0.0	-36.78	342.44	11.01	-25.77
O=C([O-])CC([NH2+]CC1=CC=C2SC=CC2=C1)C1=CC=CC(Br)=C1	REAL300018279898	0	39	0.0	-38.39	351.26	11.55	-26.84
CC(CC1=CN(C)N=C1)[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279899	0	42	0.0	-54.38	348.51	8.95	-45.43
O=C([O-])CC([NH2+]C1CC2CC=CCC2C1)C1=CC=CC(Br)=C1	REAL300018279900	0	44	0.0	-35.05	349.77	11.27	-23.78
C=CCN1C=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018279901	0	40	0.0	-37.15	351.41	9.39	-27.76
C=CCN1C=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018279901	1	39	-1.0	-47.49	348.00	8.03	-39.46
O=C([O-])CC([NH2+]CC1=CC2=NNC=C2C=C1)C1=CC=CC(Br)=C1	REAL300018279902	0	39	0.0	-54.80	337.25	8.62	-46.18
CCC(C)C1=CC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018279903	0	48	0.0	-34.41	393.13	12.78	-21.63
O=C([O-])CC([NH2+]C1CCC2(C1)CCOCC2)C1=CC=CC(Br)=C1	REAL300018279904	0	47	0.0	-35.46	364.25	9.39	-26.07
O=C([O-])CC([NH2+]CC1=CC=CC2=C1CCCC2)C1=CC=CC(Br)=C1	REAL300018279905	0	46	0.0	-33.81	369.60	12.52	-21.29
CC1=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)C=CC2=CC=CC=C12	REAL300018279906	0	45	0.0	-34.96	371.41	12.93	-22.03
CCCN1N=CC(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1C	REAL300018279907	0	45	0.0	-34.55	379.13	10.05	-24.50
CCCN1N=CC(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)=C1C	REAL300018279907	1	44	-1.0	-46.51	374.89	8.64	-37.87
O=C([O-])CC([NH2+]C1CCC1CC1=CC=CC=C1)C1=CC=CC(Br)=C1	REAL300018279908	0	46	0.0	-32.76	383.79	12.83	-19.93
CCCN1N=C(C)C=C1C[NH2+]C(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279909	0	45	0.0	-51.03	372.07	9.76	-41.27
CCCN1N=C(C)C=C1CNC(CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300018279909	1	44	-1.0	-44.03	371.36	8.64	-35.39
CC(C)(C)C1=NC=C(CNC(CC(=O)[O-])C2=CC=CC(Br)=C2)O1	REAL300018279910	0	43	-1.0	-45.02	370.37	6.33	-38.69
CC(C)(C)C1=NC=C(C[NH2+]C(CC(=O)[O-])C2=CC=CC(Br)=C2)O1	REAL300018279910	1	44	0.0	-35.76	373.65	7.69	-28.07
COC1=CC(OC)=CC(C[N@H+](CC(=O)[O-])CC2=CC(Cl)=CC3=C2OCC3)=C1	REAL300018279911	0	49	0.0	-33.59	401.72	9.72	-23.87
COC1=CC(OC)=CC(C[N@@H+](CC(=O)[O-])CC2=CC(Cl)=CC3=C2OCC3)=C1	REAL300018279911	1	49	0.0	-34.79	401.07	9.72	-25.07
COC1=CC(OC)=CC(CN(CC(=O)[O-])CC2=CC(Cl)=CC3=C2OCC3)=C1	REAL300018279911	1	48	-1.0	-54.26	398.89	8.04	-46.22
COC1=CC(C[N@@H+](CC(=O)[O-])CC(C)CC2=CC=CC=C2)=CC(OC)=C1	REAL300018279912	0	53	0.0	-40.31	399.61	11.25	-29.06
COC1=CC(C[N@H+](CC(=O)[O-])CC(C)CC2=CC=CC=C2)=CC(OC)=C1	REAL300018279912	1	53	0.0	-35.39	399.95	11.06	-24.33
COC1=CC(OC)=CC(CN(CC(=O)[O-])CC2=CN(CC3=CC=CN=C3)N=N2)=C1	REAL300018279913	0	51	-1.0	-61.68	422.06	5.91	-55.77
CCC1CCCC(C[N@H+](CC(=O)[O-])CC2=CC(OC)=CC(OC)=C2)C1	REAL300018279914	0	56	0.0	-35.37	397.41	10.56	-24.81
CCC1CCCC(C[N@@H+](CC(=O)[O-])CC2=CC(OC)=CC(OC)=C2)C1	REAL300018279914	1	56	0.0	-32.97	403.18	10.59	-22.38
COC1=CC(C[N@@H+](CC(=O)[O-])CC2CCCCC2C)=CC(OC)=C1	REAL300018279915	0	53	0.0	-38.43	378.41	9.91	-28.52
COC1=CC(C[N@H+](CC(=O)[O-])CC2CCCCC2C)=CC(OC)=C1	REAL300018279915	1	53	0.0	-35.28	380.26	9.96	-25.32
COC1=CC(OC)=CC(CN(CC(=O)[O-])CC2=NC=C(C(C)C)S2)=C1	REAL300018279916	0	48	-1.0	-49.86	390.33	6.13	-43.73
COC1=CC(OC)=CC(C[N@H+](CC=CC2=CC=C(F)C=C2F)CC(=O)[O-])=C1	REAL300018279917	0	48	0.0	-42.03	386.85	10.41	-31.62
COC1=CC(OC)=CC(C[N@@H+](CC=CC2=CC=C(F)C=C2F)CC(=O)[O-])=C1	REAL300018279917	1	48	0.0	-34.84	386.11	10.40	-24.44
COC1=CC(OC)=CC(C[N@@H+](CC(=O)[O-])CC2CC3CCC2C3)=C1	REAL300018279918	0	51	0.0	-36.26	370.27	9.86	-26.40
COC1=CC(OC)=CC(C[N@H+](CC(=O)[O-])CC2CC3CCC2C3)=C1	REAL300018279918	1	51	0.0	-32.56	373.94	10.02	-22.54
COC1=CC(OC)=CC(C[N@H+](CCC2=CC=C(C(C)C)C=C2)CC(=O)[O-])=C1	REAL300018279919	0	56	0.0	-38.32	430.38	12.10	-26.22
COC1=CC(OC)=CC(C[N@@H+](CCC2=CC=C(C(C)C)C=C2)CC(=O)[O-])=C1	REAL300018279919	1	56	0.0	-32.77	430.96	12.10	-20.67
COC1=CC(CN(CC(=O)[O-])CC2=CN3C=C(C)C=CC3=N2)=CC(OC)=C1	REAL300018279920	0	49	-1.0	-62.35	397.34	8.49	-53.86
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CN3C=C(C)C=CC3=N2)=CC(OC)=C1	REAL300018279920	1	50	0.0	-35.85	397.62	10.79	-25.06
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CN3C=C(C)C=CC3=N2)=CC(OC)=C1	REAL300018279920	1	50	0.0	-29.87	390.67	10.01	-19.86
COC1=CC(CN(CC(=O)[O-])CC2=NN(C)N=N2)=CC(OC)=C1	REAL300018279921	0	41	-1.0	-57.49	341.08	3.17	-54.32
COC1=CC(OC)=CC(C[N@H+](CC(=O)[O-])CC2=CC=C3OC=CC3=C2)=C1	REAL300018279922	0	47	0.0	-37.95	375.67	9.66	-28.29
COC1=CC(OC)=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C3OC=CC3=C2)=C1	REAL300018279922	1	47	0.0	-39.46	368.32	9.22	-30.24
COC1=CC(OC)=CC(CN(CC(=O)[O-])CC2=NC=C(CN(C)C)S2)=C1	REAL300018279923	0	50	-1.0	-49.34	403.36	3.54	-45.80
COC1=CC(OC)=CC(CN(CC(=O)[O-])CC2=NC=C(C[NH+](C)C)S2)=C1	REAL300018279923	1	51	0.0	-65.31	406.05	5.94	-59.37
COCC1=CC(CN(CC(=O)[O-])CC2=CC(OC)=CC(OC)=C2)=NO1	REAL300018279924	0	46	-1.0	-58.98	373.48	4.13	-54.85
COC1=CC(OC)=CC(C[N@H+](CCC2=CC=C(Cl)C=C2)CC(=O)[O-])=C1	REAL300018279925	0	47	0.0	-40.51	386.89	10.69	-29.82
COC1=CC(OC)=CC(C[N@@H+](CCC2=CC=C(Cl)C=C2)CC(=O)[O-])=C1	REAL300018279925	1	47	0.0	-35.08	387.46	10.69	-24.39
COC1=CC(C[N@H+](CC(=O)[O-])CC2=C(C)C=NN2C)=CC(OC)=C1	REAL300018279926	0	47	0.0	-36.73	365.62	7.30	-29.43
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=C(C)C=NN2C)=CC(OC)=C1	REAL300018279926	1	47	0.0	-32.93	362.86	7.21	-25.72
COC1=CC(CN(CC(=O)[O-])CC2=C(C)C=NN2C)=CC(OC)=C1	REAL300018279926	1	46	-1.0	-48.78	355.59	4.73	-44.05
COC1=CC(OC)=CC(CN(CC(=O)[O-])CC2=CN(C(C)C)N=N2)=C1	REAL300018279927	0	48	-1.0	-59.94	386.13	5.21	-54.73
COC1=CC(OC)=CC(CN(CC(=O)[O-])CC2=NOC(CN(C)C)=C2)=C1	REAL300018279928	0	50	-1.0	-58.19	395.05	3.89	-54.30
COC1=CC(OC)=CC(CN(CC(=O)[O-])CC2=NOC(C[NH+](C)C)=C2)=C1	REAL300018279928	1	51	0.0	-79.89	397.47	6.38	-73.51
COC1=CC(OC)=CC(CN(CC(=O)[O-])CC2=CN(C3=CC=CC=C3C)N=N2)=C1	REAL300018279929	0	52	-1.0	-61.18	416.98	7.80	-53.38
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CC=CN=C2N(C)C)=CC(OC)=C1	REAL300018279930	0	51	0.0	-34.84	397.47	8.48	-26.36
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CC=CN=C2N(C)C)=CC(OC)=C1	REAL300018279930	1	51	0.0	-35.90	395.37	8.61	-27.29
COC1=CC(CN(CC(=O)[O-])CC2=CC=CN=C2N(C)C)=CC(OC)=C1	REAL300018279930	1	50	-1.0	-52.18	397.37	6.64	-45.54
COC1=CC(CN(CC(=O)[O-])CC2=CN=CC=N2)=CC(OC)=C1	REAL300018279931	0	41	-1.0	-55.67	331.70	3.36	-52.31
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CN=CC=N2)=CC(OC)=C1	REAL300018279931	1	42	0.0	-35.13	338.52	6.03	-29.10
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CN=CC=N2)=CC(OC)=C1	REAL300018279931	1	42	0.0	-32.27	330.84	5.13	-27.14
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C3CCCC3)C=C2)=CC(OC)=C1	REAL300018279932	0	57	0.0	-32.89	432.32	12.53	-20.36
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C3CCCC3)C=C2)=CC(OC)=C1	REAL300018279932	1	57	0.0	-33.64	431.84	12.51	-21.13
COC1=CC(OC)=CC(C[N@H+](CC(=O)[O-])CC2=CC(F)=CC=C2OC)=C1	REAL300018279933	0	48	0.0	-33.37	377.21	8.37	-25.00
COC1=CC(OC)=CC(C[N@@H+](CC(=O)[O-])CC2=CC(F)=CC=C2OC)=C1	REAL300018279933	1	48	0.0	-34.11	382.25	8.82	-25.29
COC1=CC(OC)=CC(CN(CC(=O)[O-])CC2=CC(F)=CC=C2OC)=C1	REAL300018279933	1	47	-1.0	-51.60	380.44	7.20	-44.40
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CN(CC(F)F)N=C2)=CC(OC)=C1	REAL300018279934	0	47	0.0	-41.23	385.02	8.27	-32.96
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CN(CC(F)F)N=C2)=CC(OC)=C1	REAL300018279934	1	47	0.0	-44.32	384.71	8.28	-36.04
COC1=CC(CN(CC(=O)[O-])CC2=CN(CC(F)F)N=C2)=CC(OC)=C1	REAL300018279934	1	46	-1.0	-54.36	379.50	5.70	-48.66
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CC=CC=C2C2=CC=NN2C)=CC(OC)=C1	REAL300018279935	0	54	0.0	-35.85	417.85	9.87	-25.98
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CC=CC=C2C2=CC=NN2C)=CC(OC)=C1	REAL300018279935	1	54	0.0	-35.85	415.93	10.13	-25.72
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C3CCC3)C=C2)=CC(OC)=C1	REAL300018279936	0	54	0.0	-34.80	406.64	11.48	-23.32
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C3CCC3)C=C2)=CC(OC)=C1	REAL300018279936	1	54	0.0	-33.84	414.03	11.91	-21.93
COC1=CC(OC)=CC(C[N@H+](CC(=O)[O-])CC2=CON=C2C)=C1	REAL300018279937	0	43	0.0	-39.52	346.25	7.40	-32.12
COC1=CC(OC)=CC(C[N@@H+](CC(=O)[O-])CC2=CON=C2C)=C1	REAL300018279937	1	43	0.0	-38.37	342.62	7.36	-31.01
COC1=CC(OC)=CC(CN(CC(=O)[O-])CC2=CON=C2C)=C1	REAL300018279937	1	42	-1.0	-50.73	342.61	5.32	-45.41
COC1=CC(C[N@H+](CC(=O)[O-])CC2=C(C)SC=C2)=CC(OC)=C1	REAL300018279938	0	44	0.0	-32.70	356.93	9.09	-23.61
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=C(C)SC=C2)=CC(OC)=C1	REAL300018279938	1	44	0.0	-31.41	354.94	9.08	-22.33
COC1=CC(OC)=CC(CN(CC(=O)[O-])CC2=NC=C(C)S2)=C1	REAL300018279939	0	42	-1.0	-49.73	348.47	4.70	-45.03
COC1=CC(OC)=CC(C[N@H+](CC(=O)[O-])CC2=CC=C3CCCC3=N2)=C1	REAL300018279940	0	50	0.0	-33.03	389.27	9.75	-23.28
COC1=CC(OC)=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C3CCCC3=N2)=C1	REAL300018279940	1	50	0.0	-28.66	381.55	8.89	-19.77
COC1=CC(OC)=CC(CN(CC(=O)[O-])CC2=CC=C3CCCC3=N2)=C1	REAL300018279940	1	49	-1.0	-60.81	382.52	7.12	-53.69
COC1=CC(OC)=CC(CN(CC(=O)[O-])CC2=CC=NN2C2CCCC2)=C1	REAL300018279941	0	53	-1.0	-49.91	398.22	6.89	-43.02
COC1=CC(OC)=CC(C[N@H+](CC(=O)[O-])CC2=CC=NN2C2CCCC2)=C1	REAL300018279941	1	54	0.0	-35.81	405.94	9.48	-26.33
COC1=CC(OC)=CC(C[N@@H+](CC(=O)[O-])CC2=CC=NN2C2CCCC2)=C1	REAL300018279941	1	54	0.0	-36.17	407.93	9.36	-26.81
CCN1N=CC(CN(CC(=O)[O-])CC2=CC(OC)=CC(OC)=C2)=N1	REAL300018279942	0	45	-1.0	-56.53	367.76	4.37	-52.16
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C3CC3)C=C2)=CC(OC)=C1	REAL300018279943	0	51	0.0	-33.44	397.31	11.42	-22.02
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C3CC3)C=C2)=CC(OC)=C1	REAL300018279943	1	51	0.0	-34.05	397.34	11.43	-22.62
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C)N=N2)=CC(OC)=C1	REAL300018279944	0	45	0.0	-47.49	354.85	6.85	-40.64
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C)N=N2)=CC(OC)=C1	REAL300018279944	1	45	0.0	-29.10	352.81	6.60	-22.50
COC1=CC(CN(CC(=O)[O-])CC2=CC=C(C)N=N2)=CC(OC)=C1	REAL300018279944	1	44	-1.0	-62.89	353.90	4.70	-58.19
COC1=CC(OC)=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C(C)=C2)=C1	REAL300018279945	0	50	0.0	-37.44	402.52	10.83	-26.61
COC1=CC(OC)=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(C(F)(F)F)C(C)=C2)=C1	REAL300018279945	1	50	0.0	-36.79	402.70	10.83	-25.96
COC1=CC(CN(CC(=O)[O-])CC2=CN=NN2C2=CC=CC=C2)=CC(OC)=C1	REAL300018279946	0	49	-1.0	-51.79	390.30	7.66	-44.13
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CN=NN2C2=CC=CC=C2)=CC(OC)=C1	REAL300018279946	1	50	0.0	-31.27	376.09	7.87	-23.40
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CN=NN2C2=CC=CC=C2)=CC(OC)=C1	REAL300018279946	1	50	0.0	-35.40	391.97	8.49	-26.91
CCC1=CC=CC(C[N@H+](CC(=O)[O-])CC2=CC(OC)=CC(OC)=C2)=C1O	REAL300018279947	0	51	0.0	-35.77	398.41	8.18	-27.59
CCC1=CC=CC(C[N@@H+](CC(=O)[O-])CC2=CC(OC)=CC(OC)=C2)=C1O	REAL300018279947	1	51	0.0	-32.49	399.96	8.13	-24.36
CCCCOC1=CC=CC=C1C[N@H+](CC(=O)[O-])CC1=CC(OC)=CC(OC)=C1	REAL300018279948	0	57	0.0	-34.64	440.49	11.31	-23.33
CCCCOC1=CC=CC=C1C[N@@H+](CC(=O)[O-])CC1=CC(OC)=CC(OC)=C1	REAL300018279948	1	57	0.0	-32.23	442.26	11.24	-20.99
CCCCOC1=CC=CC=C1CN(CC(=O)[O-])CC1=CC(OC)=CC(OC)=C1	REAL300018279948	1	56	-1.0	-54.04	436.19	8.64	-45.40
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CC=C3OCCOC3=C2)=CC(OC)=C1	REAL300018279949	0	50	0.0	-37.13	392.81	8.48	-28.65
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C3OCCOC3=C2)=CC(OC)=C1	REAL300018279949	1	50	0.0	-35.33	392.65	8.48	-26.85
COC1=CC(OC)=CC(C[N@H+](CC(=O)[O-])CC2=CC=CC(Br)=C2)=C1	REAL300018279950	0	44	0.0	-34.62	369.60	9.95	-24.67
COC1=CC(OC)=CC(C[N@@H+](CC(=O)[O-])CC2=CC=CC(Br)=C2)=C1	REAL300018279950	1	44	0.0	-32.58	369.58	9.95	-22.63
COC1=CC(OC)=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(OC)C(OC)=C2)=C1	REAL300018279951	0	52	0.0	-38.65	407.05	8.52	-30.13
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CCOC1=CC=CC(C[N@@H+](CC(=O)[O-])CC2=CC(OC)=CC(OC)=C2)=C1	REAL300018279961	1	51	0.0	-34.32	399.66	9.55	-24.77
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COC1=CC(C[N@H+](CC(=O)[O-])CC2=CC(Cl)=CC=C2Cl)=CC(OC)=C1	REAL300018279969	1	44	0.0	-28.66	373.20	9.99	-18.67
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CC(Cl)=CC=C2Cl)=CC(OC)=C1	REAL300018279969	1	44	0.0	-28.86	370.89	9.92	-18.94
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CC(Cl)=CC=C2F)=CC(OC)=C1	REAL300018279970	0	44	0.0	-37.15	357.95	9.32	-27.83
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CC(Cl)=CC=C2F)=CC(OC)=C1	REAL300018279970	1	44	0.0	-30.38	363.45	9.51	-20.87
COC1=CC(CN(CC(=O)[O-])CC2=CC(Cl)=CC=C2F)=CC(OC)=C1	REAL300018279970	1	43	-1.0	-52.85	367.94	7.82	-45.03
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CC(F)=CC(F)=C2)=CC(OC)=C1	REAL300018279971	0	44	0.0	-37.49	360.97	9.46	-28.03
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COC1=CC(CN(CC(=O)[O-])CC2=CC(F)=CC(F)=C2)=CC(OC)=C1	REAL300018279971	1	43	-1.0	-48.64	354.36	6.89	-41.75
COC1=CC(OC)=CC(C[N@H+](CC(=O)[O-])CC2=CC=CC(C3=CC=CC=N3)=C2)=C1	REAL300018279972	0	53	0.0	-37.11	419.96	11.21	-25.90
COC1=CC(OC)=CC(C[N@@H+](CC(=O)[O-])CC2=CC=CC(C3=CC=CC=N3)=C2)=C1	REAL300018279972	1	53	0.0	-41.40	419.96	11.21	-30.19
COC1=CC(C[N@H+](CC(=O)[O-])CC2=C(C)N(C(C)(C)C)N=C2C)=CC(OC)=C1	REAL300018279973	0	59	0.0	-31.14	426.88	9.14	-22.00
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COC1=CC(C[N@H+](CC(=O)[O-])CC2=CN(C)N=C2C)=CC(OC)=C1	REAL300018279974	0	47	0.0	-34.14	365.72	7.29	-26.85
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CN(C)N=C2C)=CC(OC)=C1	REAL300018279974	1	47	0.0	-37.58	368.08	7.66	-29.92
COC1=CC(CN(CC(=O)[O-])CC2=CN(C)N=C2C)=CC(OC)=C1	REAL300018279974	1	46	-1.0	-50.91	366.45	5.11	-45.80
CCC(C[N@H+](CC(=O)[O-])CC1=CC(OC)=CC(OC)=C1)C1=CC=CC=C1	REAL300018279975	0	53	0.0	-36.60	403.35	11.22	-25.38
CCC(C[N@@H+](CC(=O)[O-])CC1=CC(OC)=CC(OC)=C1)C1=CC=CC=C1	REAL300018279975	1	53	0.0	-29.54	399.01	10.87	-18.67
COC1=CC(OC)=CC(C[N@H+](CC=CC2=CC=C(F)C=C2)CC(=O)[O-])=C1	REAL300018279976	0	48	0.0	-37.83	380.49	10.37	-27.46
COC1=CC(OC)=CC(C[N@@H+](CC=CC2=CC=C(F)C=C2)CC(=O)[O-])=C1	REAL300018279976	1	48	0.0	-37.04	387.14	10.79	-26.25
CCN1N=CC=C1CN(CC(=O)[O-])CC1=CC(OC)=CC(OC)=C1	REAL300018279977	0	46	-1.0	-47.89	356.82	4.95	-42.94
CCN1N=CC=C1C[N@H+](CC(=O)[O-])CC1=CC(OC)=CC(OC)=C1	REAL300018279977	1	47	0.0	-35.18	359.26	7.40	-27.78
CCN1N=CC=C1C[N@@H+](CC(=O)[O-])CC1=CC(OC)=CC(OC)=C1	REAL300018279977	1	47	0.0	-36.45	366.21	7.38	-29.07
COC1=CC(C[N@H+](CC(=O)[O-])CC2=NC=CC=C2C(F)(F)F)=CC(OC)=C1	REAL300018279978	0	46	0.0	-30.71	368.15	8.29	-22.42
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=NC=CC=C2C(F)(F)F)=CC(OC)=C1	REAL300018279978	1	46	0.0	-33.29	366.22	8.52	-24.77
COC1=CC(CN(CC(=O)[O-])CC2=NC=CC=C2C(F)(F)F)=CC(OC)=C1	REAL300018279978	1	45	-1.0	-55.76	369.77	6.48	-49.28
COC1=CC=C2OC(C[N@H+](CC(=O)[O-])CC3=CC(OC)=CC(OC)=C3)=CC2=C1	REAL300018279979	0	51	0.0	-34.88	399.46	8.73	-26.15
COC1=CC=C2OC(C[N@@H+](CC(=O)[O-])CC3=CC(OC)=CC(OC)=C3)=CC2=C1	REAL300018279979	1	51	0.0	-37.16	407.11	9.28	-27.88
COC1=CC(C[N@H+](CC(=O)[O-])CC2=C(C)OC3=CC=CC=C32)=CC(OC)=C1	REAL300018279980	0	50	0.0	-36.20	391.85	10.27	-25.93
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=C(C)OC3=CC=CC=C32)=CC(OC)=C1	REAL300018279980	1	50	0.0	-36.62	393.13	10.34	-26.28
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CN(C)C=C2)=CC(OC)=C1	REAL300018279981	0	45	0.0	-32.71	356.17	9.00	-23.71
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CN(C)C=C2)=CC(OC)=C1	REAL300018279981	1	45	0.0	-32.20	356.06	9.01	-23.19
COC1=CC(C[N@H+](CC(=O)[O-])CC2=COC3=CC=CC=C23)=CC(OC)=C1	REAL300018279982	0	47	0.0	-37.64	377.66	9.77	-27.87
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=COC3=CC=CC=C23)=CC(OC)=C1	REAL300018279982	1	47	0.0	-37.83	377.12	9.74	-28.09
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CN=C3C=NC=CN23)=CC(OC)=C1	REAL300018279983	0	46	0.0	-39.99	366.44	7.86	-32.13
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CN=C3C=NC=CN23)=CC(OC)=C1	REAL300018279983	1	46	0.0	-39.90	363.41	7.51	-32.39
COC1=CC(CN(CC(=O)[O-])CC2=CN=C3C=NC=CN23)=CC(OC)=C1	REAL300018279983	1	45	-1.0	-49.17	356.33	5.22	-43.95
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CN=C3C=CC(C)=CN23)=CC(OC)=C1	REAL300018279984	0	50	0.0	-37.94	392.63	10.27	-27.67
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CN=C3C=CC(C)=CN23)=CC(OC)=C1	REAL300018279984	1	50	0.0	-39.85	389.96	9.94	-29.91
COC1=CC(CN(CC(=O)[O-])CC2=CN=C3C=CC(C)=CN23)=CC(OC)=C1	REAL300018279984	1	49	-1.0	-53.28	382.70	7.64	-45.64
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CN=C3C=CSC3=C2)=CC(OC)=C1	REAL300018279985	0	46	0.0	-39.29	372.80	8.29	-31.00
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CN=C3C=CSC3=C2)=CC(OC)=C1	REAL300018279985	1	46	0.0	-37.07	380.19	8.75	-28.32
COC1=CC(CN(CC(=O)[O-])CC2=CN=C3C=CSC3=C2)=CC(OC)=C1	REAL300018279985	1	45	-1.0	-53.26	373.58	6.17	-47.09
COC1=CC(OC)=CC(C[N@H+](CC(=O)[O-])CC2=C(C)C=C(Cl)C=C2C)=C1	REAL300018279986	0	50	0.0	-33.42	392.30	10.65	-22.77
COC1=CC(OC)=CC(C[N@@H+](CC(=O)[O-])CC2=C(C)C=C(Cl)C=C2C)=C1	REAL300018279986	1	50	0.0	-31.55	388.53	10.61	-20.94
COC1=CC(OC)=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(OC(F)F)C(F)=C2)=C1	REAL300018279987	0	48	0.0	-40.32	393.79	8.97	-31.35
COC1=CC(OC)=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(OC(F)F)C(F)=C2)=C1	REAL300018279987	1	48	0.0	-37.99	393.75	8.97	-29.02
COC1=CC(OC)=CC(CN(CC(=O)[O-])CC2=C(C)N=C3SC(C)=NN32)=C1	REAL300018279988	0	48	-1.0	-55.71	392.32	5.85	-49.86
COC1=CC(OC)=CC(C[N@H+](CC(=O)[O-])CC2=C(C)N=C3SC(C)=NN32)=C1	REAL300018279988	1	49	0.0	-32.54	391.85	7.91	-24.63
COC1=CC(OC)=CC(C[N@@H+](CC(=O)[O-])CC2=C(C)N=C3SC(C)=NN32)=C1	REAL300018279988	1	49	0.0	-39.53	394.89	8.31	-31.22
COC1=CC(C[N@H+](CC(=O)[O-])CC2=C(C)OC(C)=C2)=CC(OC)=C1	REAL300018279989	0	47	0.0	-33.31	371.71	8.98	-24.33
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=C(C)OC(C)=C2)=CC(OC)=C1	REAL300018279989	1	47	0.0	-31.25	368.18	8.91	-22.34
COC1=CC(C[N@@H+](CC(=O)[O-])CC2CCOC3=CC=CC=C32)=CC(OC)=C1	REAL300018279990	0	52	0.0	-40.77	394.84	9.79	-30.98
COC1=CC(C[N@H+](CC(=O)[O-])CC2CCOC3=CC=CC=C32)=CC(OC)=C1	REAL300018279990	1	52	0.0	-34.97	390.25	9.41	-25.56
COC1=CC(C[N@@H+](CC(=O)[O-])CC2CCC(C)CC2)=CC(OC)=C1	REAL300018279991	0	53	0.0	-35.50	389.95	10.32	-25.18
COC1=CC(C[N@H+](CC(=O)[O-])CC2CCC(C)CC2)=CC(OC)=C1	REAL300018279991	1	53	0.0	-33.00	385.22	9.94	-23.06
COC1=CC(CN(CC(=O)[O-])CC2=CN=C(C3CCCO3)S2)=CC(OC)=C1	REAL300018279992	0	50	-1.0	-51.21	406.04	5.02	-46.19
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CN=C(C3CCCO3)S2)=CC(OC)=C1	REAL300018279992	1	51	0.0	-36.73	406.01	7.16	-29.57
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CN=C(C3CCCO3)S2)=CC(OC)=C1	REAL300018279992	1	51	0.0	-36.28	412.46	7.59	-28.69
COC1=CC(OC)=CC(C[N@H+](CC(=O)[O-])CC2=CC=C(Cl)C=C2C)=C1	REAL300018279993	0	47	0.0	-34.82	381.40	10.44	-24.38
COC1=CC(OC)=CC(C[N@@H+](CC(=O)[O-])CC2=CC=C(Cl)C=C2C)=C1	REAL300018279993	1	47	0.0	-33.03	375.82	10.30	-22.73
COC1=CC(C[N@H+](CC(=O)[O-])CC2=CN=CC(Br)=C2)=CC(OC)=C1	REAL300018279994	0	43	0.0	-37.01	364.57	8.14	-28.87
COC1=CC(C[N@@H+](CC(=O)[O-])CC2=CN=CC(Br)=C2)=CC(OC)=C1	REAL300018279994	1	43	0.0	-35.57	364.50	8.14	-27.43
COC1=CC(CN(CC(=O)[O-])CC2=CN=CC(Br)=C2)=CC(OC)=C1	REAL300018279994	1	42	-1.0	-49.25	357.27	5.45	-43.80
CCN1N=C(CN(CC(=O)[O-])CC2=CC(OC)=CC(OC)=C2)C2=CC=CC=C21	REAL300018279995	0	52	-1.0	-59.68	418.74	8.07	-51.61
CCN1N=C(C[N@H+](CC(=O)[O-])CC2=CC(OC)=CC(OC)=C2)C2=CC=CC=C21	REAL300018279995	1	53	0.0	-39.35	413.39	9.84	-29.51
CCN1N=C(C[N@@H+](CC(=O)[O-])CC2=CC(OC)=CC(OC)=C2)C2=CC=CC=C21	REAL300018279995	1	53	0.0	-39.52	414.96	9.81	-29.71
COC1=CC(OC)=CC(CN(CC(=O)[O-])CC2=NC=C(Cl)S2)=C1	REAL300018279996	0	39	-1.0	-45.58	343.65	4.53	-41.05
CCSC1=CC=CC(C[N@H+](CC(=O)[O-])CC2=CC(OC)=CC(OC)=C2)=C1	REAL300018279997	0	51	0.0	-32.07	409.98	11.19	-20.88
CCSC1=CC=CC(C[N@@H+](CC(=O)[O-])CC2=CC(OC)=CC(OC)=C2)=C1	REAL300018279997	1	51	0.0	-34.17	409.99	11.19	-22.98
COC1=CC(C[N@H+](CCC(C)(C)C)CC(=O)[O-])=CC(OC)=C1	REAL300018279998	0	49	0.0	-33.85	358.60	8.40	-25.45
COC1=CC(C[N@@H+](CCC(C)(C)C)CC(=O)[O-])=CC(OC)=C1	REAL300018279998	1	49	0.0	-31.71	366.05	8.82	-22.89
COC1=CC(OC)=CC(C[N@H+](CCSCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300018279999	0	51	0.0	-39.07	414.81	11.51	-27.56
COC1=CC(OC)=CC(C[N@@H+](CCSCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300018279999	1	51	0.0	-33.18	415.40	11.52	-21.66
CCCC1=CC=CC(C[N@H+](CC(=O)[O-])CC2=CC(OC)=CC(OC)=C2)=C1	REAL300018280000	0	53	0.0	-33.26	412.70	11.54	-21.72
CCCC1=CC=CC(C[N@@H+](CC(=O)[O-])CC2=CC(OC)=CC(OC)=C2)=C1	REAL300018280000	1	53	0.0	-32.75	412.70	11.54	-21.21
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1F	REAL300018282427	0	36	0.0	-34.50	323.40	10.28	-24.22
CC(C)=CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282429	0	42	0.0	-30.20	340.37	10.53	-19.67
CC1(C)CC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)CC(C)(C)C1	REAL300018282430	0	48	0.0	-31.18	365.80	10.84	-20.34
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2S1)C1=CC=C(Br)C=C1	REAL300018282431	0	36	0.0	-29.06	332.77	11.07	-17.99
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1	REAL300018282432	0	43	0.0	-32.43	365.98	10.42	-22.01
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=CC=C1F	REAL300018282433	0	36	0.0	-32.92	323.41	10.27	-22.65
O=C([O-])C([NH2+]CC1=C2NC=CC2=CC=C1)C1=CC=C(Br)C=C1	REAL300018282434	0	37	0.0	-29.71	328.07	9.57	-20.14
O=C([O-])C([NH2+]CC1=CSC([N+](=O)[O-])=C1)C1=CC=C(Br)C=C1	REAL300018282435	0	32	0.0	-42.46	316.74	9.37	-33.09
O=C([O-])C(NCC1=CSC([N+](=O)[O-])=C1)C1=CC=C(Br)C=C1	REAL300018282435	1	31	-1.0	-44.26	316.35	8.26	-36.00
CC1CC(C)CC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C1	REAL300018282436	0	42	0.0	-31.34	330.10	9.91	-21.43
CC(C)CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1	REAL300018282437	0	45	0.0	-29.84	376.53	12.22	-17.62
CC1=CC(C)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282438	0	39	0.0	-30.19	339.49	10.89	-19.30
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1[N+](=O)[O-]	REAL300018282439	0	39	0.0	-46.67	352.20	10.30	-36.37
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1[N+](=O)[O-]	REAL300018282439	1	38	-1.0	-50.52	351.83	9.19	-41.33
O=C([O-])C([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1=CC=C(Br)C=C1	REAL300018282440	0	33	0.0	-31.65	328.21	10.52	-21.13
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)F)=C1)C1=CC=C(Br)C=C1	REAL300018282441	0	37	0.0	-32.63	334.02	9.09	-23.54
O=C([O-])C(NCC1=NC=CS1)C1=CC=C(Br)C=C1	REAL300018282442	0	28	-1.0	-45.76	280.97	5.62	-40.14
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)CC1	REAL300018282443	0	45	0.0	-27.80	344.91	10.86	-16.94
O=C([O-])C([NH2+]CC1=CN=CN=C1)C1=CC=C(Br)C=C1	REAL300018282444	0	31	0.0	-34.31	285.02	7.54	-26.77
O=C([O-])C(NCC1=CN=CN=C1)C1=CC=C(Br)C=C1	REAL300018282444	1	30	-1.0	-40.71	285.82	6.49	-34.22
O=C([O-])C([NH2+]CC1=CC=NC2=CC=CC=C12)C1=CC=C(Br)C=C1	REAL300018282445	0	38	0.0	-33.19	327.93	9.68	-23.51
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1	REAL300018282446	0	39	0.0	-39.94	357.40	7.09	-32.85
CC1CCCC1[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282447	0	36	0.0	-30.22	298.93	8.98	-21.24
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282448	0	46	0.0	-32.73	383.42	10.90	-21.83
O=C([O-])C([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=CC=C(Br)C=C1	REAL300018282449	0	40	0.0	-34.42	356.55	11.86	-22.56
O=C([O-])C([NH2+]C1CCOCC1)C1=CC=C(Br)C=C1	REAL300018282450	0	34	0.0	-30.43	286.25	6.53	-23.90
CC(C)CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282451	0	44	0.0	-29.83	350.05	10.66	-19.17
CCCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282452	0	41	0.0	-29.67	318.15	9.69	-19.98
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)S1	REAL300018282453	0	35	-1.0	-42.24	329.78	9.16	-33.08
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)S1	REAL300018282453	1	36	0.0	-27.82	328.98	10.22	-17.60
O=C([O-])C([NH2+]CC1=CCCOC1)C1=CC=C(Br)C=C1	REAL300018282454	0	35	0.0	-30.34	302.37	7.36	-22.98
CN1C2=CC=CC=C2N=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282455	0	38	-1.0	-50.94	342.60	8.84	-42.10
O=C([O-])C([NH2+]CC1=CC=C2OCCC2=C1)C1=CC=C(Br)C=C1	REAL300018282456	0	38	0.0	-32.93	332.57	9.40	-23.53
O=C([O-])C([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1=CC=C(Br)C=C1	REAL300018282457	0	44	0.0	-34.28	370.60	9.48	-24.80
O=C([O-])C(NCC1=CN=CS1)C1=CC=C(Br)C=C1	REAL300018282458	0	28	-1.0	-44.68	282.27	5.80	-38.88
O=C([O-])C([NH2+]CC1=C2C=CNC2=CC=C1)C1=CC=C(Br)C=C1	REAL300018282459	0	37	0.0	-30.56	325.49	9.52	-21.04
CN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282460	0	33	0.0	-31.20	296.84	8.71	-22.49
CN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282460	1	32	-1.0	-50.08	297.92	7.64	-42.44
O=C([O-])C([NH2+]CC1=CC=C2C=CNC2=C1)C1=CC=C(Br)C=C1	REAL300018282461	0	37	0.0	-31.91	326.13	9.53	-22.38
CC1=NN(C)C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282462	0	36	0.0	-33.73	319.27	7.72	-26.01
CC1=NN(C)C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282462	1	35	-1.0	-46.28	320.08	6.71	-39.57
CC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282463	0	36	0.0	-26.45	316.83	9.92	-16.53
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282464	0	48	0.0	-29.15	371.61	12.39	-16.76
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1=CC=C(Br)C=C1	REAL300018282465	0	42	0.0	-32.77	363.98	11.15	-21.62
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1=CC=C(Br)C=C1	REAL300018282466	0	42	0.0	-34.51	364.17	11.16	-23.35
O=C([O-])C(NCC1=CSC=N1)C1=CC=C(Br)C=C1	REAL300018282467	0	28	-1.0	-46.31	282.38	5.52	-40.79
O=C([O-])C([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1=CC=C(Br)C=C1	REAL300018282468	0	43	0.0	-35.57	354.57	7.32	-28.25
CC(C)(C)N1C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=N1	REAL300018282469	0	42	0.0	-30.84	357.52	9.33	-21.51
CC(C)(C)N1C=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)C=N1	REAL300018282469	1	41	-1.0	-43.30	358.00	8.27	-35.03
CN1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282470	0	33	0.0	-33.54	297.33	7.13	-26.41
CN1N=CC=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282470	1	32	-1.0	-41.14	296.93	6.02	-35.12
O=C([O-])C([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1=CC=C(Br)C=C1	REAL300018282471	0	43	0.0	-35.14	364.38	9.41	-25.73
O=C([O-])C(NCC1=CN=C(N2CCCC2)N=C1)C1=CC=C(Br)C=C1	REAL300018282471	1	42	-1.0	-46.59	366.78	8.39	-38.20
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282472	0	44	0.0	-31.82	381.66	9.06	-22.76
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1Cl	REAL300018282473	0	37	0.0	-31.81	340.28	9.36	-22.45
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282474	0	36	0.0	-34.20	322.43	6.34	-27.86
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282474	1	35	-1.0	-52.13	323.79	5.26	-46.87
O=C([O-])C([NH2+]CC1=CC=CC2=NC=CC=C12)C1=CC=C(Br)C=C1	REAL300018282475	0	38	0.0	-33.14	329.41	9.74	-23.40
CC1=NC=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)S1	REAL300018282476	0	31	-1.0	-46.41	304.22	6.52	-39.89
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCO2)C1=CC=C(Br)C=C1	REAL300018282477	0	39	0.0	-33.02	339.63	8.77	-24.25
O=C([O-])C(NCC1=CC=CC2=C1OCCO2)C1=CC=C(Br)C=C1	REAL300018282477	1	38	-1.0	-51.38	340.88	7.75	-43.63
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCCO2)C1=CC=C(Br)C=C1	REAL300018282478	0	42	0.0	-27.53	356.96	9.53	-18.00
O=C([O-])C(NCC1=CC=CC2=C1OCCCO2)C1=CC=C(Br)C=C1	REAL300018282478	1	41	-1.0	-45.26	358.12	8.42	-36.84
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)C1=CC=C(Br)C=C1	REAL300018282479	0	40	0.0	-31.99	356.12	11.80	-20.19
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C1=CC=C(Br)C=C1	REAL300018282480	0	40	0.0	-32.08	354.36	11.71	-20.37
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=C(Br)C=C1	REAL300018282481	0	41	0.0	-35.72	364.55	10.82	-24.90
O=C([O-])C(NCC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=C(Br)C=C1	REAL300018282481	1	40	-1.0	-47.13	366.88	9.81	-37.32
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282482	0	43	0.0	-29.97	369.53	10.59	-19.38
CC(CN1C=NC=N1)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282483	0	35	0.0	-43.23	300.21	9.44	-33.79
C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1	REAL300018282484	0	42	0.0	-32.64	374.02	11.08	-21.56
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Br)C=C3)C=NC2=NN1	REAL300018282485	0	38	0.0	-44.80	339.75	8.08	-36.72
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=N1	REAL300018282486	0	34	0.0	-34.59	308.15	7.55	-27.04
CC1=NC=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)C=N1	REAL300018282486	1	33	-1.0	-45.09	309.19	6.50	-38.59
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)S1	REAL300018282487	0	34	-1.0	-46.51	325.95	7.22	-39.29
O=C([O-])C([NH2+]CC1=CN=C2C=CC=CN12)C1=CC=C(Br)C=C1	REAL300018282488	0	36	0.0	-36.24	323.55	10.00	-26.24
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)S1	REAL300018282489	0	36	-1.0	-45.19	337.93	7.37	-37.82
CC(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282490	0	43	0.0	-30.01	365.96	10.42	-19.59
CC(C)C1=NC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=CS1	REAL300018282491	0	37	-1.0	-46.55	345.52	7.54	-39.01
O=C([O-])C(NCC1=CSC(C2CC2)=N1)C1=CC=C(Br)C=C1	REAL300018282492	0	35	-1.0	-44.13	332.64	7.71	-36.42
CCC1=NC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=CS1	REAL300018282493	0	34	-1.0	-46.16	325.56	7.04	-39.12
CC(CCC1=CC=CC(F)=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282494	0	42	0.0	-32.52	359.93	11.74	-20.78
CC1=CC=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282495	0	45	0.0	-31.42	373.03	12.27	-19.15
CC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1	REAL300018282496	0	45	0.0	-31.40	373.03	12.29	-19.11
O=C([O-])C([NH2+]C1CCC(F)(F)CC1)C1=CC=C(Br)C=C1	REAL300018282497	0	36	0.0	-31.89	305.94	9.04	-22.85
O=C([O-])C([NH2+]C1CC[NH+](CC2CC2)CC1)C1=CC=C(Br)C=C1	REAL300018282498	0	46	1.0	-76.73	364.73	10.98	-65.75
O=C([O-])C(NC1CC[NH+](CC2CC2)CC1)C1=CC=C(Br)C=C1	REAL300018282498	1	45	0.0	-52.73	364.73	10.04	-42.69
CC(C)(C)C1=NC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=CS1	REAL300018282499	0	40	-1.0	-44.30	363.03	7.99	-36.31
O=C([O-])C([NH2+]CC1=CC2=NC=CN=C2C=C1)C1=CC=C(Br)C=C1	REAL300018282500	0	37	0.0	-35.06	332.72	7.97	-27.09
O=C([O-])C([NH2+]CC1=CN2C=C(Cl)C=CC2=N1)C1=CC=C(Br)C=C1	REAL300018282501	0	36	0.0	-36.38	338.45	10.52	-25.86
O=C([O-])C(NCC1=CN2C=C(Cl)C=CC2=N1)C1=CC=C(Br)C=C1	REAL300018282501	1	35	-1.0	-45.07	339.88	9.49	-35.58
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)S1	REAL300018282502	0	40	-1.0	-46.85	364.60	8.29	-38.56
CC(C)C[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)CC1	REAL300018282503	0	48	1.0	-75.56	371.20	10.88	-64.68
CC(C)C[NH+]1CCC(NC(C(=O)[O-])C2=CC=C(Br)C=C2)CC1	REAL300018282503	1	47	0.0	-50.41	368.72	9.83	-40.58
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C(C)S1	REAL300018282504	0	36	0.0	-29.69	325.77	10.08	-19.61
CC([NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1)C1CCCC1	REAL300018282505	0	39	0.0	-30.92	311.88	9.39	-21.53
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1	REAL300018282506	0	39	0.0	-34.90	353.85	10.35	-24.55
CC(C)(C)[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)CC1	REAL300018282507	0	48	1.0	-72.82	361.42	10.20	-62.62
CC(C)(C)[NH+]1CCC(NC(C(=O)[O-])C2=CC=C(Br)C=C2)CC1	REAL300018282507	1	47	0.0	-53.48	364.05	9.37	-44.11
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=CC=C1SC	REAL300018282508	0	41	0.0	-33.79	365.59	9.91	-23.88
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=NN1)C1=CC=C(Br)C=C1	REAL300018282509	0	40	0.0	-35.40	356.08	9.49	-25.91
C=CCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282510	0	39	0.0	-30.22	310.39	9.54	-20.68
CCN1C=CN=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282511	0	35	-1.0	-49.06	316.99	7.69	-41.37
CCOCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282512	0	36	0.0	-26.28	306.34	7.25	-19.03
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282513	0	45	0.0	-33.12	369.84	12.23	-20.89
O=C([O-])C(NCC1=CN(C2=CC=CC=C2)N=N1)C1=CC=C(Br)C=C1	REAL300018282514	0	38	-1.0	-52.99	349.22	8.29	-44.70
C=CCC(C)C(C)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282515	0	39	0.0	-29.64	319.04	9.51	-20.13
CN1N=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C2=CC=CC=C21	REAL300018282516	0	39	0.0	-33.91	345.33	9.44	-24.47
CN1N=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)C2=CC=CC=C21	REAL300018282516	1	38	-1.0	-47.04	346.14	8.40	-38.64
CN1C=CC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=N1	REAL300018282517	0	32	-1.0	-47.09	299.06	6.20	-40.89
CN1C=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=N1	REAL300018282517	1	33	0.0	-29.38	299.58	7.27	-22.11
O=C([O-])C([NH2+]CC1=C2C=CC=CC2=NN1)C1=CC=C(Br)C=C1	REAL300018282518	0	36	0.0	-35.17	323.57	8.17	-27.00
CN(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1F	REAL300018282519	0	41	0.0	-32.36	357.59	9.11	-23.25
O=C([O-])C(NCC1=NC=CN1CC(F)(F)F)C1=CC=C(Br)C=C1	REAL300018282520	0	35	-1.0	-49.21	332.44	7.95	-41.26
O=C([O-])C([NH2+]CC1=NC=CN1CC(F)(F)F)C1=CC=C(Br)C=C1	REAL300018282520	1	36	0.0	-30.27	331.93	8.99	-21.28
CC1(C)CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(Br)C=C3)=CC=C2O1	REAL300018282521	0	44	0.0	-32.87	374.09	10.81	-22.06
CC1=NSC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282522	0	31	-1.0	-43.11	302.86	6.87	-36.24
O=C([O-])C(NCC1=COC(C2=CC=CC=C2)=N1)C1=CC=C(Br)C=C1	REAL300018282523	0	38	-1.0	-45.26	353.00	6.87	-38.39
CC(CC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282524	0	36	0.0	-33.77	321.56	9.80	-23.97
CC1=CSC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=N1	REAL300018282525	0	31	-1.0	-44.55	304.06	6.31	-38.24
CC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282526	0	35	0.0	-31.04	307.24	8.31	-22.73
CC(CSC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282527	0	42	0.0	-25.87	348.73	10.26	-15.61
CN(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)N1C	REAL300018282528	0	41	0.0	-34.58	349.15	8.95	-25.63
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CN1)C1=CC=C(Br)C=C1	REAL300018282529	0	39	-1.0	-44.93	355.11	8.80	-36.13
CC(C)OCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282530	0	39	0.0	-26.16	326.61	8.00	-18.16
CC(C)COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1	REAL300018282531	0	46	0.0	-32.16	389.66	11.29	-20.87
COCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1	REAL300018282532	0	44	0.0	-34.59	380.37	9.03	-25.56
COCC(CC(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282533	0	42	0.0	-25.58	340.69	8.35	-17.23
O=C([O-])C([NH2+]C1CCCOC1)C1=CC=C(Br)C=C1	REAL300018282534	0	34	0.0	-33.90	285.23	6.53	-27.37
CC1(C)CCCC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C1	REAL300018282535	0	45	0.0	-30.50	350.34	10.76	-19.74
CC1=CC(N(C)C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282536	0	44	0.0	-29.01	359.66	10.46	-18.55
O=C([O-])C([NH2+]CC1=CC=C2CCCC2=C1)C1=CC=C(Br)C=C1	REAL300018282537	0	40	0.0	-30.85	342.22	11.48	-19.37
CC1=CC=CC=C1CC(C)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282538	0	42	0.0	-27.84	343.15	11.23	-16.61
CC1=CC=CC(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282539	0	42	0.0	-28.01	348.15	11.47	-16.54
COC1=CC2=C(C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1)OCO2	REAL300018282540	0	40	0.0	-31.03	350.84	7.58	-23.45
COC1=CC2=C(C=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1)OCO2	REAL300018282540	1	39	-1.0	-46.22	350.68	6.44	-39.78
COC1=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)SC=C1	REAL300018282541	0	33	-1.0	-52.00	317.88	6.91	-45.09
CC(C)COC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282542	0	46	0.0	-29.86	389.64	11.29	-18.57
O=C([O-])C([NH2+]CC1=CC=C(F)C2=CC=CC=C12)C1=CC=C(Br)C=C1	REAL300018282543	0	39	0.0	-32.09	339.84	11.65	-20.44
O=C([O-])C([NH2+]CCC1CCOCC1)C1=CC=C(Br)C=C1	REAL300018282544	0	40	0.0	-33.80	330.11	8.11	-25.69
O=C([O-])C([NH2+]CC1CCSCC1)C1=CC=C(Br)C=C1	REAL300018282545	0	37	0.0	-34.65	315.34	9.54	-25.11
O=C([O-])C([NH2+]CC1CCCCCC1)C1=CC=C(Br)C=C1	REAL300018282546	0	42	0.0	-30.94	327.68	10.22	-20.72
CC1(C)CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(Br)C=C3)=C2O1	REAL300018282547	0	44	0.0	-26.10	372.01	10.73	-15.37
CC1(C)CC2=CC=CC(CNC(C(=O)[O-])C3=CC=C(Br)C=C3)=C2O1	REAL300018282547	1	43	-1.0	-55.10	374.74	9.78	-45.32
O=C([O-])C(NCC1=NC2=C(CCCC2)S1)C1=CC=C(Br)C=C1	REAL300018282548	0	38	-1.0	-43.98	344.83	8.20	-35.78
O=C([O-])C([NH2+]CC1=CC=NC=C1Cl)C1=CC=C(Br)C=C1	REAL300018282549	0	32	0.0	-32.72	303.21	8.26	-24.46
O=C([O-])C(NCC1=CC=NC=C1Cl)C1=CC=C(Br)C=C1	REAL300018282549	1	31	-1.0	-40.64	306.08	7.09	-33.55
CC1=CC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=NN1C	REAL300018282550	0	35	-1.0	-47.70	318.55	6.66	-41.04
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=NN1C	REAL300018282550	1	36	0.0	-34.09	319.04	7.73	-26.36
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=N1	REAL300018282551	0	37	0.0	-34.13	328.34	8.12	-26.01
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)C=N1	REAL300018282551	1	36	-1.0	-45.05	330.68	7.11	-37.94
O=C([O-])C([NH2+]CC1=CC=CC(N2C=CC=N2)=C1)C1=CC=C(Br)C=C1	REAL300018282552	0	40	0.0	-31.39	353.11	10.70	-20.69
CC1=CC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=NO1	REAL300018282553	0	31	-1.0	-43.52	293.11	6.63	-36.89
CCN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282554	0	36	0.0	-32.73	312.16	9.67	-23.06
CCN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282554	1	35	-1.0	-50.04	314.35	8.70	-41.34
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)N1C	REAL300018282555	0	36	0.0	-35.17	316.33	8.53	-26.64
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2C=C1)C1=CC=C(Br)C=C1	REAL300018282556	0	38	0.0	-34.78	337.68	10.04	-24.74
O=C([O-])C([NH2+]CC1=CN=C2CCCN12)C1=CC=C(Br)C=C1	REAL300018282557	0	37	0.0	-35.27	322.71	9.15	-26.12
O=C([O-])C(NCC1=CN=C2CCCN12)C1=CC=C(Br)C=C1	REAL300018282557	1	36	-1.0	-52.27	323.77	8.10	-44.17
CS(=O)(=O)N1CCC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)CC1	REAL300018282558	0	41	0.0	-44.59	350.29	5.38	-39.21
O=C([O-])C([NH2+]CC1=CC=C(F)C=N1)C1=CC=C(Br)C=C1	REAL300018282559	0	32	0.0	-27.95	296.76	7.78	-20.17
O=C([O-])C(NCC1=CC=C(F)C=N1)C1=CC=C(Br)C=C1	REAL300018282559	1	31	-1.0	-40.83	297.71	6.70	-34.13
CC1=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)SC=N1	REAL300018282560	0	31	-1.0	-42.45	299.83	6.19	-36.26
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282561	0	37	0.0	-32.14	330.67	8.87	-23.27
CC(CC1=CN=CC=N1)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282562	0	37	0.0	-36.39	315.85	6.98	-29.41
CC(C)(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=N1	REAL300018282563	0	43	0.0	-34.20	368.31	9.52	-24.68
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)C=N1	REAL300018282563	1	42	-1.0	-44.71	368.04	8.51	-36.20
CC1=NOC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282564	0	31	-1.0	-48.33	294.64	6.71	-41.62
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=CO1	REAL300018282565	0	33	0.0	-31.46	295.23	8.32	-23.14
CC1=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)C=CO1	REAL300018282565	1	32	-1.0	-44.83	298.48	7.30	-37.53
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C(Cl)=C1	REAL300018282566	0	36	0.0	-30.14	327.28	10.58	-19.56
CC1=CC=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)C(Cl)=C1	REAL300018282566	1	35	-1.0	-46.45	332.01	9.64	-36.81
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=C(Br)C=C1	REAL300018282567	0	35	0.0	-38.55	335.42	10.55	-28.00
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=C(Br)C=C1	REAL300018282567	1	34	-1.0	-41.15	336.98	9.50	-31.65
O=C([O-])C([NH2+]CCC1=CC=CC(Cl)=C1)C1=CC=C(Br)C=C1	REAL300018282568	0	36	0.0	-37.16	333.60	10.82	-26.34
O=C([O-])C(NCC1=NOC=C1)C1=CC=C(Br)C=C1	REAL300018282569	0	28	-1.0	-43.87	271.17	5.80	-38.07
CS(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1	REAL300018282570	0	38	0.0	-45.74	348.92	8.16	-37.58
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=C(Br)C=C1	REAL300018282571	0	35	0.0	-31.07	336.76	10.71	-20.36
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=C(Br)C=C1	REAL300018282571	1	34	-1.0	-41.74	336.46	9.60	-32.14
CCC1CC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)CCO1	REAL300018282572	0	40	0.0	-31.28	328.53	8.14	-23.14
CC(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)CCO1	REAL300018282573	0	43	0.0	-30.87	344.90	8.65	-22.22
O=C([O-])C([NH2+]CC1=CC=C2CCCCC2=C1)C1=CC=C(Br)C=C1	REAL300018282574	0	43	0.0	-29.71	357.45	12.00	-17.71
O=C([O-])C([NH2+]C1CCC(C2CCCCC2)CC1)C1=CC=C(Br)C=C1	REAL300018282575	0	52	0.0	-27.87	385.91	12.74	-15.13
CC(C)CC(C)CC(C)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282576	0	47	0.0	-31.07	366.88	10.87	-20.20
CCC1CCC1[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282577	0	36	0.0	-28.04	300.08	9.29	-18.75
CC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1	REAL300018282578	0	42	0.0	-33.43	354.10	11.55	-21.88
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)O1	REAL300018282579	0	36	-1.0	-46.79	334.09	6.52	-40.27
CC(C)(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282580	0	46	0.0	-29.27	375.16	10.65	-18.62
CC(C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1)C1CCCCC1	REAL300018282581	0	45	0.0	-30.87	350.60	10.95	-19.92
NS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1	REAL300018282582	0	38	0.0	-39.73	349.56	4.50	-35.23
CC1=CN=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)O1	REAL300018282583	0	31	-1.0	-49.93	295.17	4.07	-45.86
O=C([O-])C([NH2+]C1CCC2=CC=CC(Cl)=C2C1)C1=CC=C(Br)C=C1	REAL300018282584	0	40	0.0	-33.10	346.69	11.48	-21.62
CC1=CNC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=N1	REAL300018282585	0	32	-1.0	-43.04	297.53	5.82	-37.22
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C(C)=C1	REAL300018282586	0	43	0.0	-30.19	357.85	10.25	-19.94
COC1=CC(C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282587	0	40	0.0	-31.02	346.25	9.59	-21.43
COC1=CC(C)=CC=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282587	1	39	-1.0	-49.05	346.15	8.54	-40.51
O=C([O-])C([NH2+]C1CCC(C2=CC=C(F)C=C2)C1)C1=CC=C(Br)C=C1	REAL300018282588	0	43	0.0	-34.00	361.57	11.87	-22.13
CC1=NC(C)=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)O1	REAL300018282589	0	34	-1.0	-44.92	313.30	4.59	-40.33
COCC1=CSC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282590	0	37	0.0	-30.48	342.23	8.40	-22.08
CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)S1	REAL300018282591	0	39	0.0	-27.71	350.48	11.00	-16.71
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)N=C1	REAL300018282592	0	35	0.0	-27.31	313.12	8.39	-18.92
CC1=CC=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)N=C1	REAL300018282592	1	34	-1.0	-44.42	312.60	7.31	-37.11
O=C([O-])C(NCC1=CC=NS1)C1=CC=C(Br)C=C1	REAL300018282593	0	28	-1.0	-42.23	280.05	6.26	-35.97
CC(C)N1C=CN=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282594	0	38	-1.0	-53.58	338.57	8.34	-45.24
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=CC=C1[N+](=O)[O-]	REAL300018282595	0	38	0.0	-33.87	334.30	10.68	-23.19
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=CC=C1Cl	REAL300018282596	0	37	0.0	-33.95	342.21	9.42	-24.53
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=CS1	REAL300018282597	0	33	0.0	-29.56	306.62	9.26	-20.30
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC=C1)C1=CC=C(Br)C=C1	REAL300018282598	0	36	0.0	-34.32	324.04	9.89	-24.43
O=C([O-])C(NCC1=NN(C2=CC=CC=C2)C=C1)C1=CC=C(Br)C=C1	REAL300018282599	0	39	-1.0	-56.99	356.37	9.70	-47.29
O=C([O-])C([NH2+]CC1=NN(C2=CC=CC=C2)C=C1)C1=CC=C(Br)C=C1	REAL300018282599	1	40	0.0	-29.66	355.59	10.68	-18.98
O=C([O-])C([NH2+]CC1=CN=C(C(F)(F)F)S1)C1=CC=C(Br)C=C1	REAL300018282600	0	32	0.0	-33.97	322.77	7.97	-26.00
O=C([O-])C(NCC1=CN=C(C(F)(F)F)S1)C1=CC=C(Br)C=C1	REAL300018282600	1	31	-1.0	-41.91	323.59	6.97	-34.94
CC1CSCC1[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282601	0	34	0.0	-29.46	288.87	8.38	-21.08
CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282602	0	39	0.0	-33.57	338.64	8.63	-24.94
CCC1=NN(C)C=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282602	1	38	-1.0	-48.19	342.01	7.67	-40.52
O=C([O-])C(NCC1=NN2CCCCC2=C1)C1=CC=C(Br)C=C1	REAL300018282603	0	39	-1.0	-47.78	340.78	7.82	-39.96
CCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282604	0	39	0.0	-30.09	339.56	11.00	-19.09
COC1=NC=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)S1	REAL300018282605	0	32	-1.0	-41.96	313.82	4.06	-37.90
O=C([O-])C([NH2+]C1CC2=CC=C(Cl)C=C2C1)C1=CC=C(Br)C=C1	REAL300018282606	0	37	0.0	-33.17	335.07	11.11	-22.06
CC1=NC=CN=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282607	0	34	0.0	-27.55	299.66	6.24	-21.31
CC1=NC=CN=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282607	1	33	-1.0	-43.23	303.28	5.26	-37.97
O=C([O-])C([NH2+]C1CCC2(CC2)CC1)C1=CC=C(Br)C=C1	REAL300018282608	0	40	0.0	-31.21	326.85	10.24	-20.97
O=C([O-])C([NH2+]CC1=CC2=C(C=N1)OCCO2)C1=CC=C(Br)C=C1	REAL300018282609	0	38	0.0	-34.50	334.18	6.86	-27.64
O=C([O-])C(NCC1=CC2=C(C=N1)OCCO2)C1=CC=C(Br)C=C1	REAL300018282609	1	37	-1.0	-46.08	335.77	5.80	-40.28
O=C([O-])C([NH2+]CC1=CN=C2C=CC(Cl)=CN12)C1=CC=C(Br)C=C1	REAL300018282610	0	36	0.0	-31.87	338.31	10.44	-21.43
O=C([O-])C([NH2+]C1C[C@@H]2CC[C@@H](C2)C1)C1=CC=C(Br)C=C1	REAL300018282611	0	40	0.0	-26.88	299.93	10.43	-16.45
CC1=CC=CN2C(C[NH2+]C(C(=O)[O-])C3=CC=C(Br)C=C3)=CN=C12	REAL300018282612	0	39	0.0	-32.25	344.97	10.59	-21.66
CCN1N=CN=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282613	0	34	-1.0	-41.03	314.86	7.64	-33.39
CN1C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=CN=C1Cl	REAL300018282614	0	33	0.0	-34.82	311.72	8.40	-26.42
CN1C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=CN=C1Cl	REAL300018282614	1	32	-1.0	-39.52	312.64	7.32	-32.20
O=C([O-])C([NH2+]CC1=CC(C(F)(F)F)=NN1)C1=CC=C(Br)C=C1	REAL300018282615	0	33	0.0	-35.10	316.42	6.87	-28.23
O=C([O-])C(NCC1=CC(C(F)(F)F)=NN1)C1=CC=C(Br)C=C1	REAL300018282615	1	32	-1.0	-38.41	317.37	5.80	-32.61
CC1=CN=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)N1C	REAL300018282616	0	35	-1.0	-54.54	318.03	7.38	-47.16
O=C([O-])C([NH2+]CC1=CC2=C(F)C=CC=C2N1)C1=CC=C(Br)C=C1	REAL300018282617	0	37	0.0	-32.16	333.78	9.55	-22.61
O=C([O-])C([NH2+]CC1=CC2=CC=C(F)C=C2N1)C1=CC=C(Br)C=C1	REAL300018282618	0	37	0.0	-33.34	333.68	9.55	-23.79
CCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=N1	REAL300018282619	0	39	0.0	-28.10	345.73	7.15	-20.95
CCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=N1	REAL300018282619	1	38	-1.0	-52.14	345.44	6.13	-46.01
CC1=C(Cl)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282620	0	36	0.0	-29.07	325.54	10.61	-18.46
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2S1)C1=CC=C(Br)C=C1	REAL300018282621	0	35	0.0	-35.20	326.87	9.25	-25.95
CC1=CC=CC2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Br)C=C3)N21	REAL300018282622	0	39	0.0	-29.32	324.54	10.12	-19.20
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282623	0	45	0.0	-30.30	366.12	11.45	-18.85
C=CCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282624	0	42	0.0	-30.29	345.29	10.71	-19.58
CC1=CC(Cl)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282625	0	36	0.0	-32.86	334.82	10.73	-22.13
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1	REAL300018282626	0	40	0.0	-32.38	351.77	9.30	-23.08
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282627	0	45	0.0	-26.67	349.99	8.51	-18.16
O=C([O-])C([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C1=CC=C(Br)C=C1	REAL300018282628	0	38	0.0	-36.45	344.10	10.01	-26.44
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=CC2=CC=CN=C12	REAL300018282629	0	41	0.0	-35.62	356.00	10.69	-24.93
CC(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C1	REAL300018282630	0	45	0.0	-30.98	350.07	10.61	-20.37
CC1=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)SN=N1	REAL300018282631	0	30	-1.0	-39.58	295.50	5.60	-33.98
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1C	REAL300018282632	0	46	0.0	-32.13	389.61	11.34	-20.79
COC1=C(C)C=NC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1C	REAL300018282633	0	42	0.0	-32.71	359.38	8.38	-24.33
COC1=C(C)C=NC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=C1C	REAL300018282633	1	41	-1.0	-51.65	360.23	7.32	-44.33
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C1	REAL300018282634	0	42	0.0	-31.14	333.88	10.18	-20.96
NC1=C(F)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282635	0	35	0.0	-29.41	311.32	7.67	-21.74
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)C=C1)C1=CC=C(Br)C=C1	REAL300018282636	0	36	0.0	-35.50	330.87	10.50	-25.00
O=C([O-])C(NCC1=CC2=CC(Cl)=CN=C2O1)C1=CC=C(Br)C=C1	REAL300018282637	0	34	-1.0	-43.75	337.18	6.48	-37.27
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCC2)C1=CC=C(Br)C=C1	REAL300018282638	0	40	0.0	-29.42	340.89	11.39	-18.03
O=C([O-])C(NCC1=NC(Cl)=CS1)C1=CC=C(Br)C=C1	REAL300018282639	0	28	-1.0	-42.09	299.48	6.08	-36.01
COC1=NSC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282640	0	32	-1.0	-40.64	313.62	4.37	-36.27
O=C([O-])C([NH2+]CC1=NC=CC2=CC=CC=C21)C1=CC=C(Br)C=C1	REAL300018282641	0	38	0.0	-33.45	334.41	9.84	-23.61
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=NN1C	REAL300018282642	0	36	0.0	-30.94	317.23	7.79	-23.15
O=C([O-])C([NH2+]C1CC2CCC(C2)C1)C1=CC=C(Br)C=C1	REAL300018282643	0	40	0.0	-26.47	297.80	10.34	-16.13
O=C([O-])C(NCC1=CN=C(C2CC2)O1)C1=CC=C(Br)C=C1	REAL300018282644	0	35	-1.0	-43.03	325.05	5.75	-37.28
CC(C)(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C1	REAL300018282645	0	42	0.0	-30.54	335.71	9.99	-20.55
O=C([O-])C(NCC1=NC2=CC=C(F)C=C2S1)C1=CC=C(Br)C=C1	REAL300018282646	0	34	-1.0	-44.56	334.27	8.00	-36.56
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282647	0	39	0.0	-32.37	341.04	7.91	-24.46
CCOC1=CN=CC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282647	1	38	-1.0	-42.73	341.54	6.84	-35.89
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282648	0	40	0.0	-32.22	353.15	9.83	-22.39
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1	REAL300018282649	0	43	0.0	-35.35	360.85	10.12	-25.23
CN1N=C(C2CC2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282650	0	40	0.0	-31.61	347.69	9.19	-22.42
CN1N=C(C2CC2)C=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282650	1	39	-1.0	-41.73	348.66	8.10	-33.63
O=C([O-])C([NH2+]C1CC[N@@H+]2CCCC2C1)C1=CC=C(Br)C=C1	REAL300018282651	0	43	1.0	-76.25	331.32	10.05	-66.20
O=C([O-])C([NH2+]C1CC[N@H+]2CCCC2C1)C1=CC=C(Br)C=C1	REAL300018282651	1	43	1.0	-76.03	330.08	9.96	-66.07
O=C([O-])C(NC1CC[N@@H+]2CCCC2C1)C1=CC=C(Br)C=C1	REAL300018282651	1	42	0.0	-50.79	336.87	8.88	-41.91
O=C([O-])C(NC1CC[N@H+]2CCCC2C1)C1=CC=C(Br)C=C1	REAL300018282651	1	42	0.0	-52.08	338.97	8.97	-43.11
O=C([O-])C([NH2+]C1CCC2(CCCCC2)CC1)C1=CC=C(Br)C=C1	REAL300018282652	0	49	0.0	-31.07	362.74	11.37	-19.70
CC([NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1)C(C)C1=CC=CC=C1	REAL300018282653	0	42	0.0	-31.78	345.20	11.15	-20.63
O=C([O-])C([NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)C1=CC=C(Br)C=C1	REAL300018282654	0	41	0.0	-35.80	349.48	10.61	-25.19
O=C([O-])C([NH2+]CC1=CC=NN1CC1CC1)C1=CC=C(Br)C=C1	REAL300018282655	0	40	0.0	-29.34	344.91	9.59	-19.75
O=C([O-])C(NCC1=CC=NN1CC1CC1)C1=CC=C(Br)C=C1	REAL300018282655	1	39	-1.0	-41.69	351.27	8.51	-33.18
CC(CCC1=CC=CN=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282656	0	41	0.0	-33.84	348.33	9.87	-23.97
CC(C)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282657	0	42	0.0	-29.37	354.97	11.43	-17.94
CN1N=CN=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282658	0	31	-1.0	-39.45	291.43	6.74	-32.71
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)O1	REAL300018282659	0	34	-1.0	-46.76	333.55	1.61	-45.15
O=C([O-])C([NH2+]C1CCC2(CCOCC2)CC1)C1=CC=C(Br)C=C1	REAL300018282660	0	47	0.0	-32.74	353.67	9.00	-23.74
COC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1C	REAL300018282661	0	39	0.0	-31.58	332.09	7.64	-23.94
CCC1=CNC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=N1	REAL300018282662	0	35	-1.0	-42.98	318.96	6.56	-36.42
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1Cl)C1=CC=C(Br)C=C1	REAL300018282663	0	36	0.0	-32.90	337.07	10.79	-22.11
O=C([O-])C(NCC1=CC2=CN=CC=C2O1)C1=CC=C(Br)C=C1	REAL300018282664	0	34	-1.0	-44.93	320.37	7.31	-37.62
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)F)S1)C1=CC=C(Br)C=C1	REAL300018282665	0	33	0.0	-35.03	327.53	9.87	-25.16
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Br)C=C3)NC2=CC=C1	REAL300018282666	0	40	0.0	-32.61	348.20	10.12	-22.49
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)CC1	REAL300018282667	0	43	0.0	-34.13	347.85	8.84	-25.29
O=C([O-])C([NH2+]CC1=CSC(C(F)(F)F)=C1)C1=CC=C(Br)C=C1	REAL300018282668	0	33	0.0	-31.96	327.30	9.71	-22.25
O=C([O-])C(NCC1=CSC(C(F)(F)F)=C1)C1=CC=C(Br)C=C1	REAL300018282668	1	32	-1.0	-38.61	325.87	8.58	-30.03
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C(C)=C1	REAL300018282669	0	46	0.0	-29.92	379.35	11.04	-18.88
CC1=C(C)NC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=N1	REAL300018282670	0	35	-1.0	-43.59	317.28	6.35	-37.24
CC1=CCC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)CC1	REAL300018282671	0	37	0.0	-31.18	307.26	9.44	-21.74
O=C([O-])C([NH2+]C1CCC2(CCCC2)CC1)C1=CC=C(Br)C=C1	REAL300018282672	0	46	0.0	-31.12	352.55	11.04	-20.08
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)N=C1)C1=CC=C(Br)C=C1	REAL300018282673	0	35	0.0	-34.79	324.17	8.60	-26.19
O=C([O-])C([NH2+]C1CCC2=CC=CC=C2CC1)C1=CC=C(Br)C=C1	REAL300018282674	0	43	0.0	-30.44	347.03	11.53	-18.91
CCC1(C)CCC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)CC1	REAL300018282675	0	45	0.0	-30.71	341.76	10.24	-20.47
O=C([O-])C([NH2+]C1CCCC2=CC=CC=C2C1)C1=CC=C(Br)C=C1	REAL300018282676	0	43	0.0	-35.04	347.13	11.52	-23.52
CN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C(C(F)F)=N1	REAL300018282677	0	36	0.0	-36.16	327.50	8.21	-27.95
CN1C=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)C(C(F)F)=N1	REAL300018282677	1	35	-1.0	-51.19	324.73	7.29	-43.90
CC([NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1)C1CCCCCC1	REAL300018282678	0	45	0.0	-29.25	340.71	10.78	-18.47
CCC1(CC)CCC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)CC1	REAL300018282679	0	48	0.0	-30.74	356.90	10.75	-19.99
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCOC2)C1=CC=C(Br)C=C1	REAL300018282680	0	41	0.0	-30.27	343.51	9.52	-20.75
O=C([O-])C([NH2+]CC1CC1C1=CC=C(F)C=C1)C1=CC=C(Br)C=C1	REAL300018282681	0	40	0.0	-35.11	350.97	11.72	-23.39
CC(CC1=COC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282682	0	42	0.0	-38.44	358.93	11.21	-27.23
NS(=O)(=O)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282683	0	38	0.0	-37.19	350.86	4.52	-32.67
NS(=O)(=O)C1=CC=CC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282683	1	37	-1.0	-47.69	349.42	3.40	-44.29
CCCN1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282684	0	39	0.0	-30.68	334.59	8.81	-21.87
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282684	1	38	-1.0	-39.86	334.47	7.73	-32.13
CC1=CC=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Br)C=C3)NC2=C1	REAL300018282685	0	40	0.0	-32.77	349.96	10.17	-22.60
O=C([O-])C([NH2+]CC1=C2CCCN2N=C1)C1=CC=C(Br)C=C1	REAL300018282686	0	37	0.0	-31.90	321.86	8.14	-23.76
O=C([O-])C(NCC1=NN2CCCC2=C1)C1=CC=C(Br)C=C1	REAL300018282687	0	36	-1.0	-49.50	322.86	6.96	-42.54
O=C([O-])C([NH2+]CC1=NN2CCCC2=C1)C1=CC=C(Br)C=C1	REAL300018282687	1	37	0.0	-35.03	323.23	8.07	-26.96
O=C([O-])C(NCC1=NC=C(C(F)(F)F)S1)C1=CC=C(Br)C=C1	REAL300018282688	0	31	-1.0	-38.56	321.95	6.77	-31.79
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C1	REAL300018282689	0	42	0.0	-30.61	338.31	10.33	-20.28
O=C([O-])C(NCC1=CC2=CC=CN=C2O1)C1=CC=C(Br)C=C1	REAL300018282690	0	34	-1.0	-48.20	320.41	5.99	-42.21
CC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)CC1	REAL300018282691	0	42	0.0	-30.62	325.40	9.87	-20.75
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)CC1	REAL300018282692	0	45	0.0	-31.91	344.62	10.61	-21.30
CC1(C)CCCC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)CC1	REAL300018282693	0	45	0.0	-31.31	336.17	10.15	-21.16
CC(C)(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)CC1	REAL300018282694	0	51	0.0	-31.98	374.32	11.33	-20.65
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)CCN1C	REAL300018282695	0	41	0.0	-30.60	327.93	6.95	-23.65
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)CC[N@@H+]1C	REAL300018282695	1	42	1.0	-74.30	331.37	9.29	-65.01
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)CC[N@H+]1C	REAL300018282695	1	42	1.0	-74.05	330.56	9.26	-64.79
CC1CC(NC(C(=O)[O-])C2=CC=C(Br)C=C2)CC[N@@H+]1C	REAL300018282695	1	41	0.0	-58.28	326.87	8.03	-50.25
CC1CC(NC(C(=O)[O-])C2=CC=C(Br)C=C2)CC[N@H+]1C	REAL300018282695	1	41	0.0	-48.68	319.61	7.78	-40.90
O=C([O-])C(NCC1=CC2=CC(F)=CC=C2O1)C1=CC=C(Br)C=C1	REAL300018282696	0	35	-1.0	-44.22	331.82	9.15	-35.07
CC([NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1)C1CCCO1	REAL300018282697	0	37	0.0	-26.07	304.84	7.29	-18.78
COCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282698	0	40	0.0	-30.97	349.82	9.23	-21.74
CN(C)CC1=NC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=CS1	REAL300018282699	0	39	-1.0	-45.92	360.07	5.25	-40.67
CC1=CC=C(CC[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1	REAL300018282700	0	39	0.0	-34.94	339.59	11.02	-23.92
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1OC	REAL300018282701	0	44	0.0	-32.00	366.82	9.26	-22.74
O=C([O-])C([NH2+]CC1=CC=CC=C1C1CC1)C1=CC=C(Br)C=C1	REAL300018282702	0	40	0.0	-28.87	335.91	11.45	-17.42
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1F)C1=CC=C(Br)C=C1	REAL300018282703	0	36	0.0	-33.93	330.08	10.45	-23.48
CC1=CC(C)=CC(CC[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282704	0	42	0.0	-34.84	361.03	11.67	-23.17
CC(CCC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282705	0	39	0.0	-32.05	343.50	10.61	-21.44
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=N2)=NN1)C1=CC=C(Br)C=C1	REAL300018282706	0	39	0.0	-37.05	352.86	7.80	-29.25
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282707	0	39	0.0	-32.35	334.64	8.60	-23.75
CN1N=CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(Br)C=C3)=CN=C21	REAL300018282708	0	38	0.0	-37.17	340.99	8.70	-28.47
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282709	0	42	0.0	-33.90	361.07	11.72	-22.18
COCC(CC1CCOCC1)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282710	0	47	0.0	-30.50	368.74	8.56	-21.94
CN1C=C(CCC[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=N1	REAL300018282711	0	39	0.0	-35.69	340.58	8.85	-26.84
CC1CCC2=C(C1)SC(CNC(C(=O)[O-])C1=CC=C(Br)C=C1)=N2	REAL300018282712	0	41	-1.0	-43.04	364.56	8.79	-34.25
CCC1=CN=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)S1	REAL300018282713	0	34	-1.0	-45.05	325.90	7.24	-37.81
O=C([O-])C([NH2+]CC1=CC=C(F)N=C1)C1=CC=C(Br)C=C1	REAL300018282714	0	32	0.0	-37.82	297.94	7.72	-30.10
O=C([O-])C([NH2+]C1CCC2COCCC2C1)C1=CC=C(Br)C=C1	REAL300018282715	0	44	0.0	-29.73	341.74	9.09	-20.64
CC1(C)CC2(CC([NH2+]C(C(=O)[O-])C3=CC=C(Br)C=C3)C2)CO1	REAL300018282716	0	44	0.0	-32.54	360.61	9.06	-23.48
CC1CC2(CC([NH2+]C(C(=O)[O-])C3=CC=C(Br)C=C3)C2)CO1	REAL300018282717	0	41	0.0	-35.72	333.03	8.15	-27.57
O=C([O-])C([NH2+]C1CCOC2=CC=CC=C2C1)C1=CC=C(Br)C=C1	REAL300018282718	0	41	0.0	-31.38	340.86	9.77	-21.61
O=C([O-])C([NH2+]C1CCCC2=C(C=CS2)C1)C1=CC=C(Br)C=C1	REAL300018282719	0	40	0.0	-35.58	339.64	10.72	-24.86
CN1C=NC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(Br)C=C3)=C21	REAL300018282720	0	39	0.0	-33.05	333.16	10.75	-22.30
COC1=CC=C(C)C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282721	0	40	0.0	-28.22	335.99	9.32	-18.90
O=C([O-])C(NCC1=NOC(C2CCC2)=C1)C1=CC=C(Br)C=C1	REAL300018282722	0	38	-1.0	-47.61	340.40	8.69	-38.92
CC1(C2=CC(CNC(C(=O)[O-])C3=CC=C(Br)C=C3)=NO2)CC1	REAL300018282723	0	38	-1.0	-45.39	345.10	8.71	-36.68
CCC1=CC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282724	0	39	0.0	-28.23	327.14	10.76	-17.47
CC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282725	0	36	0.0	-33.26	322.57	10.24	-23.02
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C(C)=C1C	REAL300018282726	0	42	0.0	-28.00	341.24	11.13	-16.87
O=C([O-])C([NH2+]CC1=CN=C2CCCCCN12)C1=CC=C(Br)C=C1	REAL300018282727	0	43	0.0	-30.13	352.74	9.97	-20.16
O=C([O-])C(NCC1=CN=C2CCCCCN12)C1=CC=C(Br)C=C1	REAL300018282727	1	42	-1.0	-46.25	352.20	8.88	-37.37
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NO1)C1=CC=C(Br)C=C1	REAL300018282728	0	38	-1.0	-49.89	352.68	9.68	-40.21
CCN1CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(Br)C=C3)=CC=C21	REAL300018282729	0	45	0.0	-31.21	374.06	10.13	-21.08
CC1(C)CC2(CO1)CCC([NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1)CC2	REAL300018282730	0	50	0.0	-32.20	383.20	9.87	-22.33
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=CC=C1C1CC1	REAL300018282731	0	43	0.0	-29.93	361.78	12.13	-17.80
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=CC=N1	REAL300018282732	0	39	0.0	-35.21	343.70	7.15	-28.06
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1C1CC1	REAL300018282733	0	43	0.0	-30.05	361.19	12.13	-17.92
O=C([O-])C([NH2+]C1CC(C2CCC2)C1)C1=CC=C(Br)C=C1	REAL300018282734	0	40	0.0	-31.06	331.77	10.48	-20.58
O=C([O-])C(NCC1=CN=C(C2CCOCC2)O1)C1=CC=C(Br)C=C1	REAL300018282735	0	42	-1.0	-48.23	370.00	4.98	-43.25
O=C([O-])C(NCC1=NOC(C2CC2)=C1)C1=CC=C(Br)C=C1	REAL300018282736	0	35	-1.0	-45.77	326.34	8.24	-37.53
CC1OC2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Br)C=C3)C=C2C1C	REAL300018282737	0	44	0.0	-32.85	370.09	10.67	-22.18
CC(C)C1=CC=C(O)C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282738	0	43	0.0	-32.59	364.58	8.87	-23.72
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)NN=C1C(F)(F)F	REAL300018282739	0	36	0.0	-34.31	332.75	7.39	-26.92
CC1=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)NN=C1C(F)(F)F	REAL300018282739	1	35	-1.0	-41.42	335.25	6.43	-34.99
O=C([O-])C([NH2+]C1CCC2(CCC2)CC1)C1=CC=C(Br)C=C1	REAL300018282740	0	43	0.0	-31.00	337.99	10.53	-20.47
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1O	REAL300018282741	0	37	0.0	-32.51	325.85	7.41	-25.10
O=C([O-])C(NCC1=NC(C2CC2)=CS1)C1=CC=C(Br)C=C1	REAL300018282742	0	35	-1.0	-47.02	331.97	7.66	-39.36
O=C([O-])C(NCC1=CN(CC2CC2)N=N1)C1=CC=C(Br)C=C1	REAL300018282743	0	38	-1.0	-44.54	345.72	7.38	-37.16
O=C([O-])C([NH2+]CC1=CN(CC2CC2)N=N1)C1=CC=C(Br)C=C1	REAL300018282743	1	39	0.0	-30.28	344.92	8.43	-21.85
O=C([O-])C([NH2+]CC1=CC=C2CCOC2=C1)C1=CC=C(Br)C=C1	REAL300018282744	0	38	0.0	-30.60	330.60	9.35	-21.25
O=C([O-])C(NCC1=NC2=C(CCCC2)N1)C1=CC=C(Br)C=C1	REAL300018282745	0	39	-1.0	-43.90	339.14	7.56	-36.34
O=C([O-])C([NH2+]CC1=CC=C2COCCC2=C1)C1=CC=C(Br)C=C1	REAL300018282746	0	41	0.0	-31.34	348.47	9.59	-21.75
O=C([O-])C([NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1)C1=CC=C(Br)C=C1	REAL300018282747	0	41	0.0	-35.59	359.05	9.35	-26.24
CSC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282748	0	37	0.0	-29.45	334.97	10.52	-18.93
O=C([O-])C([NH2+]C1CCC2=CC(Cl)=CC=C2C1)C1=CC=C(Br)C=C1	REAL300018282749	0	40	0.0	-34.96	350.26	11.59	-23.37
CC1(C)C2CC([NH2+]C(C(=O)[O-])C3=CC=C(Br)C=C3)CC21	REAL300018282750	0	40	0.0	-28.01	320.90	10.05	-17.96
CCN1C=CC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=N1	REAL300018282751	0	35	-1.0	-47.50	320.74	7.03	-40.47
CCN1C=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=N1	REAL300018282751	1	36	0.0	-28.90	319.79	8.11	-20.79
O=C([O-])C([NH2+]CC1=CC=C(CC2CC2)S1)C1=CC=C(Br)C=C1	REAL300018282752	0	40	0.0	-27.89	360.58	11.78	-16.11
O=C([O-])C([NH2+]CC1=CC=C(OC2CC2)C=C1)C1=CC=C(Br)C=C1	REAL300018282753	0	41	0.0	-31.87	355.93	10.51	-21.36
C[NH+](C)CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1	REAL300018282754	0	48	1.0	-67.50	396.22	12.28	-55.22
CC1=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)OC2=CC=C(F)C=C12	REAL300018282755	0	38	-1.0	-44.30	352.47	9.73	-34.57
CCCN1C=CC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=N1	REAL300018282756	0	38	-1.0	-49.67	343.67	7.84	-41.83
CCCN1C=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=N1	REAL300018282756	1	39	0.0	-28.59	341.29	8.87	-19.72
CC(C)N1C=CC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=N1	REAL300018282757	0	38	-1.0	-49.25	340.59	7.65	-41.60
CC(C)(C)C1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282758	0	44	0.0	-30.70	366.16	10.00	-20.70
O=C([O-])C(NCC1=NN(CC(F)(F)F)C=C1)C1=CC=C(Br)C=C1	REAL300018282759	0	35	-1.0	-48.92	338.62	7.52	-41.40
O=C([O-])C([NH2+]CC1=NN(CC(F)(F)F)C=C1)C1=CC=C(Br)C=C1	REAL300018282759	1	36	0.0	-32.71	338.99	8.63	-24.08
CN1C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=NC2=C1CCCC2	REAL300018282760	0	42	-1.0	-51.60	359.05	9.13	-42.47
CC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=N1	REAL300018282761	0	35	0.0	-33.86	311.32	8.29	-25.57
CC1=CC=CC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=N1	REAL300018282761	1	34	-1.0	-44.96	312.75	7.28	-37.68
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2C=N1)C1=CC=C(Br)C=C1	REAL300018282762	0	38	0.0	-33.75	335.91	9.93	-23.82
O=C([O-])C(NCC1=CC2=CC=CC=C2C=N1)C1=CC=C(Br)C=C1	REAL300018282762	1	37	-1.0	-50.35	338.67	8.99	-41.36
COC1=NC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=CC=C1C	REAL300018282763	0	39	0.0	-34.83	342.06	6.89	-27.94
COC1=NC(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=CC=C1C	REAL300018282763	1	38	-1.0	-45.75	344.83	5.96	-39.79
O=C([O-])C([NH2+]CC1=CC=CC(C(F)F)=C1F)C1=CC=C(Br)C=C1	REAL300018282764	0	36	0.0	-29.69	333.95	10.46	-19.23
O=C([O-])C(NCC1=CC=CC(C(F)F)=C1F)C1=CC=C(Br)C=C1	REAL300018282764	1	35	-1.0	-44.78	332.15	9.33	-35.45
O=C([O-])C([NH2+]CC1=CC=CC2=C1COCC2)C1=CC=C(Br)C=C1	REAL300018282765	0	41	0.0	-31.42	339.64	9.46	-21.96
CCOC1=CC=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282766	0	40	0.0	-29.95	362.10	10.33	-19.62
CCOC1=CC=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282766	1	39	-1.0	-48.07	364.53	9.34	-38.73
O=C([O-])C(NCC1=CC2=C(CCCC2)O1)C1=CC=C(Br)C=C1	REAL300018282767	0	39	-1.0	-43.96	340.47	9.30	-34.66
CCC(C)N1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282768	0	42	0.0	-31.96	358.03	9.33	-22.63
CCC(C)N1N=CC=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282768	1	41	-1.0	-40.43	355.86	8.21	-32.22
O=C([O-])C([NH2+]CC1=CN(C2CCCCC2)N=C1)C1=CC=C(Br)C=C1	REAL300018282769	0	46	0.0	-33.64	379.40	10.56	-23.08
O=C([O-])C(NCC1=CN(C2CCCCC2)N=C1)C1=CC=C(Br)C=C1	REAL300018282769	1	45	-1.0	-44.64	379.89	9.50	-35.14
O=C([O-])C([NH2+]C1CC2CCCCC2C1)C1=CC=C(Br)C=C1	REAL300018282770	0	43	0.0	-29.06	340.96	10.78	-18.28
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=N1	REAL300018282771	0	39	0.0	-31.28	335.85	6.79	-24.49
O=C([O-])C(NCC1=NC2=CC=CC=C2S1)C1=CC=C(Br)C=C1	REAL300018282772	0	34	-1.0	-48.80	327.85	7.93	-40.87
COC1=CC=CC(C2CC([NH2+]C(C(=O)[O-])C3=CC=C(Br)C=C3)C2)=C1	REAL300018282773	0	44	0.0	-35.27	368.88	10.57	-24.70
CC1=NOC(C2CC([NH2+]C(C(=O)[O-])C3=CC=C(Br)C=C3)C2)=N1	REAL300018282774	0	38	0.0	-37.48	335.93	7.03	-30.45
O=C([O-])C([NH2+]C1CC(C2CCOCC2)C1)C1=CC=C(Br)C=C1	REAL300018282775	0	44	0.0	-33.70	353.36	9.11	-24.59
CCCN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282776	0	39	0.0	-28.81	333.03	10.39	-18.42
CCCN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282776	1	38	-1.0	-50.01	336.05	9.41	-40.60
O=C([O-])C([NH2+]CC=CC1=CC=C2OCOC2=C1)C1=CC=C(Br)C=C1	REAL300018282777	0	40	0.0	-36.89	353.78	9.51	-27.38
O=C([O-])C([NH2+]CC1=CC=C(CC2CCC2)C=C1)C1=CC=C(Br)C=C1	REAL300018282778	0	46	0.0	-30.32	387.78	13.09	-17.23
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C(C)=C1	REAL300018282779	0	46	0.0	-34.13	371.26	10.31	-23.82
CCC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=NN1CC	REAL300018282780	0	42	0.0	-28.92	354.41	9.44	-19.48
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C(C(F)(F)F)=CO1	REAL300018282781	0	36	0.0	-25.35	333.79	9.28	-16.07
CC1=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)C(C(F)(F)F)=CO1	REAL300018282781	1	35	-1.0	-41.75	336.88	8.24	-33.51
CC(F)(F)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282782	0	39	0.0	-30.34	347.96	11.03	-19.31
O=C([O-])C([NH2+]C1CC2CCCCCC2C1)C1=CC=C(Br)C=C1	REAL300018282783	0	46	0.0	-29.02	348.36	11.08	-17.94
CC1CCC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)CC2=CC=CC=C21	REAL300018282784	0	46	0.0	-34.85	357.00	11.78	-23.07
O=C([O-])C([NH2+]CC1=CC=C2CCOCC2=C1)C1=CC=C(Br)C=C1	REAL300018282785	0	41	0.0	-32.37	350.38	9.65	-22.72
O=C([O-])C([NH2+]CC1=CC(C2=CC=NC=C2)=NN1)C1=CC=C(Br)C=C1	REAL300018282786	0	39	0.0	-37.23	349.98	7.70	-29.53
O=C([O-])C([NH2+]CC=CC1=CC=NC=C1)C1=CC=C(Br)C=C1	REAL300018282787	0	36	0.0	-35.21	320.82	9.04	-26.17
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)N=C1	REAL300018282788	0	38	0.0	-27.19	334.60	9.14	-18.05
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)N=C1	REAL300018282788	1	37	-1.0	-46.87	335.66	8.09	-38.78
O=C([O-])C([NH2+]CC1=CC2=CN=CC=C2C=C1)C1=CC=C(Br)C=C1	REAL300018282789	0	38	0.0	-35.26	337.67	10.04	-25.22
CC1=CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(Br)C=C3)=C2O1	REAL300018282790	0	39	0.0	-27.40	344.59	10.68	-16.72
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1F	REAL300018282791	0	43	0.0	-32.78	370.28	10.43	-22.35
CC1=NN(C2CCCC2)C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282792	0	46	0.0	-29.92	381.56	10.57	-19.35
CC1=NN(C2CCCC2)C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=C1	REAL300018282792	1	45	-1.0	-41.34	382.73	9.51	-31.83
O=C([O-])C([NH2+]CC1=CC=NN1CC(F)F)C1=CC=C(Br)C=C1	REAL300018282793	0	36	0.0	-33.77	329.27	8.21	-25.56
O=C([O-])C(NCC1=CC=NN1CC(F)F)C1=CC=C(Br)C=C1	REAL300018282793	1	35	-1.0	-40.36	327.20	7.26	-33.10
O=C([O-])C([NH2+]CC1=CC2=C[NH+]=CC=C2N1)C1=CC=C(Br)C=C1	REAL300018282794	0	37	1.0	-67.38	325.43	8.20	-59.18
O=C([O-])C(NCC1=NN(C2CCC2)C=C1)C1=CC=C(Br)C=C1	REAL300018282795	0	39	-1.0	-49.15	345.74	8.25	-40.90
O=C([O-])C([NH2+]CC1=NN(C2CCC2)C=C1)C1=CC=C(Br)C=C1	REAL300018282795	1	40	0.0	-33.58	340.86	9.08	-24.50
O=C([O-])C(NCC1=NN(CC(F)F)C=C1)C1=CC=C(Br)C=C1	REAL300018282796	0	35	-1.0	-48.42	334.92	7.43	-40.99
O=C([O-])C([NH2+]CC1=NN(CC(F)F)C=C1)C1=CC=C(Br)C=C1	REAL300018282796	1	36	0.0	-31.11	332.78	8.40	-22.71
O=C([O-])C(NCC1=NN(C2CC2(F)F)C=C1)C1=CC=C(Br)C=C1	REAL300018282797	0	36	-1.0	-50.38	342.10	7.93	-42.45
O=C([O-])C([NH2+]CC1=NN(C2CC2(F)F)C=C1)C1=CC=C(Br)C=C1	REAL300018282797	1	37	0.0	-31.87	342.63	9.00	-22.87
CC1=CN(C)C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)=N1	REAL300018282798	0	35	-1.0	-50.20	317.89	7.41	-42.79
O=C([O-])C([NH2+]C1CC2CCCC(C2)C1)C1=CC=C(Br)C=C1	REAL300018282799	0	43	0.0	-31.80	329.59	10.31	-21.49
O=C([O-])C(NCC1=NN(C2CCCC2)C=C1)C1=CC=C(Br)C=C1	REAL300018282800	0	42	-1.0	-48.70	363.29	8.92	-39.78
O=C([O-])C([NH2+]CC1=NN(C2CCCC2)C=C1)C1=CC=C(Br)C=C1	REAL300018282800	1	43	0.0	-27.89	362.47	9.91	-17.98
O=C([O-])C([NH2+]CC1=C2OC=CC2=C(F)C=C1)C1=CC=C(Br)C=C1	REAL300018282801	0	36	0.0	-30.34	330.44	9.96	-20.38
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC(Cl)=C1)C1=CC=C(Br)C=C1	REAL300018282802	0	36	0.0	-32.36	339.45	10.37	-21.99
O=C([O-])C([NH2+]CC=CC1=CC=CC=C1)C1=CC=C(Br)C=C1	REAL300018282803	0	37	0.0	-31.79	325.79	10.80	-20.99
CN1N=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1C1=CC=CO1	REAL300018282804	0	39	-1.0	-46.88	357.81	7.81	-39.07
CC1=NN(C2CCC2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282805	0	43	0.0	-31.06	364.43	9.93	-21.13
CC1=NN(C2CCC2)C=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282805	1	42	-1.0	-48.69	367.25	8.86	-39.83
COC1=CC=CC=C1C=CC[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282806	0	41	0.0	-32.30	356.09	10.21	-22.09
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC=N2)N=C1)C1=CC=C(Br)C=C1	REAL300018282807	0	41	0.0	-35.55	363.94	9.85	-25.70
CN1N=C(C2=CC=CO2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282808	0	40	0.0	-37.49	358.69	8.79	-28.70
CC(C)(C)N1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C1	REAL300018282809	0	47	0.0	-31.58	358.94	8.02	-23.56
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=CC=N1)C1=CC=C(Br)C=C1	REAL300018282810	0	42	0.0	-28.56	364.98	11.13	-17.43
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=CC=N1)C1=CC=C(Br)C=C1	REAL300018282810	1	41	-1.0	-52.36	366.01	10.13	-42.23
O=C([O-])C([NH2+]CC1=CC=C(CF)C=C1)C1=CC=C(Br)C=C1	REAL300018282811	0	36	0.0	-32.77	324.69	10.39	-22.38
O=C([O-])C([NH2+]CC1=CC=C2SC=CC2=C1)C1=CC=C(Br)C=C1	REAL300018282812	0	36	0.0	-32.12	331.68	10.88	-21.24
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1)C1=CC=C(Br)C=C1	REAL300018282813	0	42	0.0	-34.66	364.80	11.20	-23.46
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282814	0	39	0.0	-32.35	334.64	8.60	-23.75
O=C([O-])C([NH2+]C1CC2CC=CCC2C1)C1=CC=C(Br)C=C1	REAL300018282815	0	41	0.0	-30.79	330.69	10.61	-20.18
C=CCN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=N1	REAL300018282816	0	37	0.0	-35.27	331.91	8.72	-26.55
C=CCN1C=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)C=N1	REAL300018282816	1	36	-1.0	-45.36	332.40	7.67	-37.69
O=C([O-])C([NH2+]CC1=CC2=NNC=C2C=C1)C1=CC=C(Br)C=C1	REAL300018282817	0	36	0.0	-33.68	321.00	8.21	-25.47
CCC(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=C1	REAL300018282818	0	45	0.0	-29.92	374.06	12.13	-17.79
O=C([O-])C([NH2+]C1CCC2(C1)CCOCC2)C1=CC=C(Br)C=C1	REAL300018282819	0	44	0.0	-33.33	346.79	8.78	-24.55
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCCC2)C1=CC=C(Br)C=C1	REAL300018282820	0	43	0.0	-29.09	352.02	11.92	-17.17
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282821	0	40	0.0	-34.73	357.17	11.47	-23.26
O=C([O-])C([NH2+]CC1=CC=C(N2C=CN=N2)C=C1)C1=CC=C(Br)C=C1	REAL300018282822	0	39	0.0	-42.77	347.75	9.45	-33.32
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)C=CC2=CC=CC=C12	REAL300018282823	0	42	0.0	-29.51	349.83	12.13	-17.38
COC1=C2C=CNC2=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282824	0	41	0.0	-27.76	356.32	9.00	-18.76
COC1=C2C=CNC2=CC=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282824	1	40	-1.0	-55.24	359.06	7.89	-47.35
CCCN1N=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C=C2)=C1C	REAL300018282825	0	42	0.0	-30.11	359.72	9.38	-20.73
O=C([O-])C([NH2+]C1CCC1CC1=CC=CC=C1)C1=CC=C(Br)C=C1	REAL300018282826	0	43	0.0	-32.07	355.24	12.26	-19.81
CCCN1N=C(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282827	0	42	0.0	-29.55	356.50	9.39	-20.16
CCCN1N=C(C)C=C1CNC(C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018282827	1	41	-1.0	-45.80	363.73	8.38	-37.42
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(Br)C=C2)O1	REAL300018282828	0	40	-1.0	-42.93	355.53	5.94	-36.99
O=C([O-])CN(CC1=CN(C2=CC=C(F)C(Cl)=C2)N=N1)CC1=CC=C(F)C=C1	REAL300018282829	0	41	-1.0	-53.44	365.79	8.78	-44.66
O=C([O-])C[N@H+](CC1=CC=C(F)C=C1)CC1=CC(Cl)=CC2=C1OCC2	REAL300018282830	0	41	0.0	-36.04	348.55	11.17	-24.87
O=C([O-])C[N@@H+](CC1=CC=C(F)C=C1)CC1=CC(Cl)=CC2=C1OCC2	REAL300018282830	1	41	0.0	-33.53	349.14	11.17	-22.36
O=C([O-])CN(CC1=CC=C(F)C=C1)CC1=CC(Cl)=CC2=C1OCC2	REAL300018282830	1	40	-1.0	-46.79	342.81	8.59	-38.20
CC(CC1=CC=CC=C1)C[N@H+](CC(=O)[O-])CC1=CC=C(F)C=C1	REAL300018282831	0	45	0.0	-37.38	352.28	12.88	-24.50
CC(CC1=CC=CC=C1)C[N@@H+](CC(=O)[O-])CC1=CC=C(F)C=C1	REAL300018282831	1	45	0.0	-35.20	347.61	12.53	-22.67
COC1=CC=C(OC2=CC=C(C[N@H+](CC(=O)[O-])CC3=CC=C(F)C=C3)C=C2)C=C1	REAL300018282832	0	51	0.0	-37.30	414.57	12.95	-24.35
COC1=CC=C(OC2=CC=C(C[N@@H+](CC(=O)[O-])CC3=CC=C(F)C=C3)C=C2)C=C1	REAL300018282832	1	51	0.0	-38.22	412.66	12.88	-25.34
CN1C=C(C[N@H+](CC(=O)[O-])CC2=CC=C(F)C=C2)C(C2CCCCC2)=N1	REAL300018282833	0	52	0.0	-37.38	399.49	12.26	-25.12
CN1C=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(F)C=C2)C(C2CCCCC2)=N1	REAL300018282833	1	52	0.0	-37.66	403.92	12.33	-25.33
CN1C=C(CN(CC(=O)[O-])CC2=CC=C(F)C=C2)C(C2CCCCC2)=N1	REAL300018282833	1	51	-1.0	-44.59	397.50	9.78	-34.81
O=C([O-])CN(CC1=CN(CC2=CC=CN=C2)N=N1)CC1=CC=C(F)C=C1	REAL300018282834	0	43	-1.0	-59.88	363.30	6.96	-52.92
CCC1CCCC(C[N@H+](CC(=O)[O-])CC2=CC=C(F)C=C2)C1	REAL300018282835	0	48	0.0	-38.42	341.56	11.89	-26.53
CCC1CCCC(C[N@@H+](CC(=O)[O-])CC2=CC=C(F)C=C2)C1	REAL300018282835	1	48	0.0	-32.73	356.50	12.46	-20.27
CC(C)C1=CN=C(CN(CC(=O)[O-])CC2=CC=C(F)C=C2)S1	REAL300018282836	0	40	-1.0	-42.66	337.73	7.59	-35.07
CC(C)C1=CN=C(C[N@H+](CC(=O)[O-])CC2=CC=C(F)C=C2)S1	REAL300018282836	1	41	0.0	-36.75	338.58	9.80	-26.95
CC(C)C1=CN=C(C[N@@H+](CC(=O)[O-])CC2=CC=C(F)C=C2)S1	REAL300018282836	1	41	0.0	-33.27	343.94	10.07	-23.20
O=C([O-])C[N@H+](CC1=CC=C(F)C=C1)CC1=CC=C(OCC(F)(F)F)C(F)=C1	REAL300018282837	0	43	0.0	-36.36	365.49	11.10	-25.26
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CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286307	0	43	0.0	-31.51	353.86	9.89	-21.62
CC(C)OC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286307	1	42	-1.0	-46.62	355.86	8.99	-37.63
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CC(C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F)CC1=CC=C(C(C)(C)C)C=C1	REAL300018286309	0	54	0.0	-32.98	419.64	13.52	-19.46
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CC1=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CC(C)=C1	REAL300018286315	1	38	-1.0	-47.14	328.04	9.48	-37.66
COC1=CC=C(Br)C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286316	0	36	-1.0	-46.15	326.30	7.84	-38.31
COC1=CC=C(Br)C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286316	1	37	0.0	-28.98	326.28	8.85	-20.13
COC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1[N+](=O)[O-]	REAL300018286317	0	38	-1.0	-58.83	342.49	8.80	-50.03
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1[N+](=O)[O-]	REAL300018286317	1	39	0.0	-38.48	339.66	9.83	-28.65
O=C([O-])C(NCC1=CC(Cl)=CC(Cl)=C1)C1=CC(F)=CC=C1F	REAL300018286318	0	32	-1.0	-46.06	320.18	9.13	-36.93
O=C([O-])C([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1=CC(F)=CC=C1F	REAL300018286318	1	33	0.0	-32.40	317.65	10.10	-22.30
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286319	0	46	0.0	-34.19	382.72	13.23	-20.96
CC1=CC=CC=C1C1=CC=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286319	1	45	-1.0	-51.51	383.02	12.15	-39.36
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)F)=C1)C1=CC(F)=CC=C1F	REAL300018286320	0	37	0.0	-35.18	323.40	8.68	-26.50
O=C([O-])C(NCC1=CC=CC(OC(F)F)=C1)C1=CC(F)=CC=C1F	REAL300018286320	1	36	-1.0	-50.34	324.76	7.65	-42.69
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1OCC	REAL300018286321	0	47	0.0	-35.96	389.10	10.19	-25.77
CCOC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1OCC	REAL300018286321	1	46	-1.0	-50.25	387.95	9.11	-41.14
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)CC1	REAL300018286322	0	45	0.0	-32.97	339.98	10.22	-22.75
O=C([O-])C([NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1)C1=CC(F)=CC=C1F	REAL300018286323	0	36	0.0	-38.02	336.04	10.51	-27.51
O=C([O-])C(NCC1=CC=C(Cl)C(C(F)(F)F)=C1)C1=CC(F)=CC=C1F	REAL300018286323	1	35	-1.0	-48.28	337.40	9.48	-38.80
O=C([O-])C(NCC1=CC=C(F)C=C1Br)C1=CC(F)=CC=C1F	REAL300018286324	0	32	-1.0	-47.48	310.12	8.69	-38.79
O=C([O-])C([NH2+]CC1=CC=C(F)C=C1Br)C1=CC(F)=CC=C1F	REAL300018286324	1	33	0.0	-32.05	305.56	9.71	-22.34
O=C([O-])C(NCC1=CC=C2OC(F)(F)OC2=C1)C1=CC(F)=CC=C1F	REAL300018286325	0	35	-1.0	-44.74	325.92	7.23	-37.51
O=C([O-])C([NH2+]CC1=CC=C2OC(F)(F)OC2=C1)C1=CC(F)=CC=C1F	REAL300018286325	1	36	0.0	-35.02	323.74	8.20	-26.82
O=C([O-])C([NH2+]CC1=CC=NC2=CC=CC=C12)C1=CC(F)=CC=C1F	REAL300018286326	0	38	0.0	-33.59	316.69	9.24	-24.35
O=C([O-])C(NCC1=CC=NC2=CC=CC=C12)C1=CC(F)=CC=C1F	REAL300018286326	1	37	-1.0	-49.79	322.19	8.32	-41.47
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)(F)F)=C1)C1=CC(F)=CC=C1F	REAL300018286327	0	37	0.0	-35.37	332.64	8.95	-26.42
O=C([O-])C(NCC1=CC=CC(OC(F)(F)F)=C1)C1=CC(F)=CC=C1F	REAL300018286327	1	36	-1.0	-47.04	332.96	7.85	-39.19
CS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286328	0	38	-1.0	-53.55	347.27	5.67	-47.88
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286328	1	39	0.0	-39.60	345.28	6.56	-33.04
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286329	0	47	0.0	-33.61	392.81	12.10	-21.51
COC1=CC=CC=C1C1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286329	1	46	-1.0	-50.30	394.68	11.16	-39.14
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286330	0	46	0.0	-34.05	373.08	10.47	-23.58
O=C([O-])C([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=CC(F)=CC=C1F	REAL300018286331	0	40	0.0	-35.86	347.45	11.39	-24.47
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1)C1=CC(F)=CC=C1F	REAL300018286332	0	43	0.0	-33.02	375.52	12.97	-20.05
O=C([O-])C(NCC1=CC=C(C2=CC=C(Cl)C=C2)C=C1)C1=CC(F)=CC=C1F	REAL300018286332	1	42	-1.0	-46.94	377.40	12.03	-34.91
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1)C1=CC(F)=CC=C1F	REAL300018286333	0	43	0.0	-33.20	375.08	13.02	-20.18
O=C([O-])C(NCC1=CC=CC(C2=CC=C(Cl)C=C2)=C1)C1=CC(F)=CC=C1F	REAL300018286333	1	42	-1.0	-53.07	377.90	11.98	-41.09
CCC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)S1	REAL300018286334	0	35	-1.0	-47.24	320.06	8.77	-38.47
CN1C2=CC=CC=C2N=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286335	0	38	-1.0	-59.17	333.17	8.42	-50.75
O=C([O-])C([NH2+]CC1=CC=C2OCCC2=C1)C1=CC(F)=CC=C1F	REAL300018286336	0	38	0.0	-33.45	320.03	8.94	-24.51
O=C([O-])C(NCC1=CC=C2OCCC2=C1)C1=CC(F)=CC=C1F	REAL300018286336	1	37	-1.0	-47.31	322.47	7.99	-39.32
O=C([O-])C(NCC1=CSC(Br)=C1)C1=CC(F)=CC=C1F	REAL300018286337	0	29	-1.0	-43.01	298.12	7.78	-35.23
O=C([O-])C([NH2+]CC1=CSC(Br)=C1)C1=CC(F)=CC=C1F	REAL300018286337	1	30	0.0	-34.06	298.30	8.83	-25.23
O=C([O-])C(NCC1=CC=C(N2CCCC2)N=C1)C1=CC(F)=CC=C1F	REAL300018286338	0	43	-1.0	-45.27	359.15	8.06	-37.21
O=C([O-])C([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1=CC(F)=CC=C1F	REAL300018286338	1	44	0.0	-33.95	358.52	8.95	-25.00
CS(=O)(=O)NC1=CC=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286339	0	40	-1.0	-50.75	360.05	4.81	-45.94
CS(=O)(=O)NC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286339	1	41	0.0	-40.50	360.23	5.86	-34.64
O=C([O-])C([NH2+]CC1=C2C=CNC2=CC=C1)C1=CC(F)=CC=C1F	REAL300018286340	0	37	0.0	-29.77	315.78	9.06	-20.71
O=C([O-])C(NCC1=C2C=CNC2=CC=C1)C1=CC(F)=CC=C1F	REAL300018286340	1	36	-1.0	-55.50	316.29	8.12	-47.38
O=C([O-])C([NH2+]CC1=CC=C2C=CNC2=C1)C1=CC(F)=CC=C1F	REAL300018286341	0	37	0.0	-34.21	318.04	9.13	-25.08
O=C([O-])C(NCC1=CC=C2C=CNC2=C1)C1=CC(F)=CC=C1F	REAL300018286341	1	36	-1.0	-54.32	318.33	8.08	-46.24
CC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286342	0	36	0.0	-30.01	307.28	9.48	-20.53
O=C([O-])C(NCC1=CC=CC2=C1OC(F)(F)O2)C1=CC(F)=CC=C1F	REAL300018286343	0	35	-1.0	-48.25	325.05	7.16	-41.09
O=C([O-])C([NH2+]CC1=CC=CC2=C1OC(F)(F)O2)C1=CC(F)=CC=C1F	REAL300018286343	1	36	0.0	-28.73	324.14	8.13	-20.60
CC1(C)CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)=CC=C2O1	REAL300018286344	0	47	0.0	-33.12	374.73	10.91	-22.21
CC1(C)CCC2=CC(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)=CC=C2O1	REAL300018286344	1	46	-1.0	-47.31	376.91	9.95	-37.36
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286345	0	48	0.0	-32.38	361.44	11.90	-20.48
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1=CC(F)=CC=C1F	REAL300018286346	0	42	0.0	-36.34	353.38	10.74	-25.60
O=C([O-])C(NCC1=CC=CC(C2=CC=CN=C2)=C1)C1=CC(F)=CC=C1F	REAL300018286346	1	41	-1.0	-53.39	356.19	9.71	-43.68
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1=CC(F)=CC=C1F	REAL300018286347	0	42	0.0	-35.59	353.56	10.75	-24.84
O=C([O-])C(NCC1=CC=CC(C2=CC=NC=C2)=C1)C1=CC(F)=CC=C1F	REAL300018286347	1	41	-1.0	-47.65	355.73	9.78	-37.87
C[NH+]1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)C=C2)CC1	REAL300018286348	0	51	1.0	-70.77	398.76	10.24	-60.53
C[NH+]1CCN(C2=CC=C(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)C=C2)CC1	REAL300018286348	1	50	0.0	-70.94	397.36	9.18	-61.76
O=C([O-])C([NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1)C1=CC(F)=CC=C1F	REAL300018286349	0	42	0.0	-36.61	368.01	7.60	-29.01
O=C([O-])C(NCC1=CC=C(OC2=CN=CC=N2)C=C1)C1=CC(F)=CC=C1F	REAL300018286349	1	41	-1.0	-51.45	366.83	6.56	-44.89
O=C([O-])C([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1=CC(F)=CC=C1F	REAL300018286350	0	43	0.0	-38.07	345.16	6.95	-31.12
O=C([O-])C([NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1)C1=CC(F)=CC=C1F	REAL300018286351	0	48	0.0	-31.79	392.52	9.93	-21.86
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=C2Cl)CC1)C1=CC(F)=CC=C1F	REAL300018286352	0	48	0.0	-31.73	392.77	10.12	-21.61
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=N2)CC1)C1=CC(F)=CC=C1F	REAL300018286353	0	47	0.0	-36.19	370.71	7.98	-28.21
O=C([O-])C(NCC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC(F)=CC=C1F	REAL300018286354	0	39	-1.0	-47.88	350.74	9.35	-38.53
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC(F)=CC=C1F	REAL300018286354	1	40	0.0	-33.97	349.84	10.32	-23.65
O=C([O-])C(NCC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=CC(F)=CC=C1F	REAL300018286355	0	39	-1.0	-49.04	362.52	9.79	-39.25
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=CC(F)=CC=C1F	REAL300018286355	1	40	0.0	-34.57	362.23	10.84	-23.73
CC(C)(C)N1C=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=N1	REAL300018286356	0	41	-1.0	-49.94	349.48	7.94	-42.00
CC(C)(C)N1C=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=N1	REAL300018286356	1	42	0.0	-31.61	348.11	8.91	-22.70
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)C1=CC(F)=CC=C1F	REAL300018286357	0	40	0.0	-33.73	355.51	9.73	-24.00
O=C([O-])C(NCC1=CC=C(OCC(F)(F)F)C=C1)C1=CC(F)=CC=C1F	REAL300018286357	1	39	-1.0	-50.17	357.89	8.75	-41.42
O=C([O-])C([NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1)C1=CC(F)=CC=C1F	REAL300018286358	0	53	1.0	-67.83	415.96	12.05	-55.78
O=C([O-])C(NCC1=CC=C(OCC[NH+]2CCCC2)C=C1)C1=CC(F)=CC=C1F	REAL300018286358	1	52	0.0	-72.12	418.75	11.03	-61.09
O=C([O-])C(NCC1=CC=C(C2=CC=CC(Cl)=C2)S1)C1=CC(F)=CC=C1F	REAL300018286359	0	39	-1.0	-53.71	371.54	11.34	-42.37
O=C([O-])C(NCC1=CN=C(N2CCCC2)N=C1)C1=CC(F)=CC=C1F	REAL300018286360	0	42	-1.0	-46.20	355.59	8.03	-38.17
O=C([O-])C([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1=CC(F)=CC=C1F	REAL300018286360	1	43	0.0	-35.68	355.70	9.00	-26.68
O=C([O-])C([NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1)C1=CC(F)=CC=C1F	REAL300018286361	0	46	0.0	-35.79	392.82	10.63	-25.16
O=C([O-])C(NCC1=CC=C(OCC2=CC=NC=C2)C=C1)C1=CC(F)=CC=C1F	REAL300018286361	1	45	-1.0	-51.05	391.66	9.58	-41.47
O=C([O-])C([NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1)C1=CC(F)=CC=C1F	REAL300018286362	0	46	0.0	-33.92	390.71	10.70	-23.22
O=C([O-])C(NCC1=CC=CC(OCC2=CC=CC=N2)=C1)C1=CC(F)=CC=C1F	REAL300018286362	1	45	-1.0	-52.93	390.99	9.64	-43.29
C[NH+](C)CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286363	0	49	1.0	-65.86	392.82	10.73	-55.13
C[NH+](C)CCOC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286363	1	48	0.0	-71.36	393.74	9.76	-61.60
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286364	0	44	0.0	-32.85	371.65	8.61	-24.24
COCCOC1=CC=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286364	1	43	-1.0	-53.50	371.95	7.55	-45.95
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1Cl	REAL300018286365	0	37	0.0	-36.21	329.67	8.94	-27.27
COC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1Cl	REAL300018286365	1	36	-1.0	-48.70	332.49	7.91	-40.79
O=C([O-])C(NCC1=CSC(C2=CC=CC=N2)=N1)C1=CC(F)=CC=C1F	REAL300018286366	0	37	-1.0	-52.70	345.50	7.08	-45.62
COC1=NC=C(Br)C=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286367	0	35	-1.0	-50.05	332.68	5.45	-44.60
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286368	0	35	-1.0	-50.49	311.45	4.83	-45.66
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286368	1	36	0.0	-28.86	312.44	5.88	-22.98
O=C([O-])C(NCC1=CC=C(Br)C=N1)C1=CC(F)=CC=C1F	REAL300018286369	0	31	-1.0	-48.56	302.76	6.87	-41.69
O=C([O-])C([NH2+]CC1=CC=C(Br)C=N1)C1=CC(F)=CC=C1F	REAL300018286369	1	32	0.0	-35.30	301.64	7.84	-27.46
O=C([O-])C(NCC1=CN=C(N2CCOCC2)S1)C1=CC(F)=CC=C1F	REAL300018286370	0	41	-1.0	-46.86	360.26	5.46	-41.40
O=C([O-])C([NH2+]CC1=CC=CC2=NC=CC=C12)C1=CC(F)=CC=C1F	REAL300018286371	0	38	0.0	-32.42	320.73	9.29	-23.13
O=C([O-])C(NCC1=CC=CC2=NC=CC=C12)C1=CC(F)=CC=C1F	REAL300018286371	1	37	-1.0	-50.38	321.88	8.31	-42.07
O=C([O-])C([NH2+]CC1=CC=CC(OCC(F)(F)F)=C1)C1=CC(F)=CC=C1F	REAL300018286372	0	40	0.0	-36.67	355.07	9.78	-26.89
O=C([O-])C(NCC1=CC=CC(OCC(F)(F)F)=C1)C1=CC(F)=CC=C1F	REAL300018286372	1	39	-1.0	-48.49	357.39	8.78	-39.71
O=C([O-])C(NCC1=CC=CC2=C1OCCO2)C1=CC(F)=CC=C1F	REAL300018286373	0	38	-1.0	-53.69	330.05	7.26	-46.43
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCO2)C1=CC(F)=CC=C1F	REAL300018286373	1	39	0.0	-29.55	329.57	8.32	-21.23
O=C([O-])C(NCC1=CC=CC2=C1OCCCO2)C1=CC(F)=CC=C1F	REAL300018286374	0	41	-1.0	-52.74	347.04	8.12	-44.62
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCCO2)C1=CC(F)=CC=C1F	REAL300018286374	1	42	0.0	-29.92	344.40	9.05	-20.87
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CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)S1	REAL300018286388	0	36	-1.0	-50.90	327.11	7.00	-43.90
CC(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286389	0	43	0.0	-31.99	353.41	9.94	-22.05
CC(C)OC1=CC=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286389	1	42	-1.0	-49.95	354.78	8.92	-41.03
CC1=CC=C(C2=NC(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)=CS2)C=C1	REAL300018286390	0	41	-1.0	-58.43	373.21	9.52	-48.91
CC(C)C1=NC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CS1	REAL300018286391	0	37	-1.0	-46.79	333.00	7.19	-39.60
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CCC1=NC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CS1	REAL300018286394	0	34	-1.0	-55.32	314.76	6.60	-48.72
CC(CCC1=CC=CC(F)=C1)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286395	0	42	0.0	-34.19	349.90	11.32	-22.87
CC1=CC=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286396	0	45	0.0	-32.97	362.41	11.84	-21.13
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286397	0	45	0.0	-33.52	379.74	12.17	-21.35
CC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286398	0	45	0.0	-33.53	364.91	11.88	-21.65
O=C([O-])C([NH2+]C1CCC(F)(F)CC1)C1=CC(F)=CC=C1F	REAL300018286399	0	36	0.0	-33.34	295.23	8.64	-24.70
CC(C1=CC=CC=C1)N1CCC([NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C1	REAL300018286400	0	48	0.0	-33.81	381.97	9.68	-24.13
CC(C1=CC=CC=C1)[N@@H+]1CCC(NC(C(=O)[O-])C2=CC(F)=CC=C2F)C1	REAL300018286400	1	48	0.0	-49.69	378.42	10.95	-38.74
CC(C1=CC=CC=C1)[N@H+]1CCC(NC(C(=O)[O-])C2=CC(F)=CC=C2F)C1	REAL300018286400	1	48	0.0	-54.86	378.34	10.83	-44.03
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CC(C)(C)C1=NC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CS1	REAL300018286402	0	40	-1.0	-47.06	351.94	7.70	-39.36
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O=C([O-])C([NH2+]CC1=CC2=NC=CN=C2C=C1)C1=CC(F)=CC=C1F	REAL300018286406	0	37	0.0	-35.97	322.69	7.56	-28.41
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CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)S1	REAL300018286408	0	40	-1.0	-45.09	352.08	7.88	-37.21
CC(C)C[NH+]1CCC(NC(C(=O)[O-])C2=CC(F)=CC=C2F)CC1	REAL300018286409	0	47	0.0	-55.32	362.56	9.55	-45.77
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C(C)S1	REAL300018286410	0	36	0.0	-30.70	316.67	9.64	-21.06
CC1=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C(C)S1	REAL300018286410	1	35	-1.0	-45.50	316.76	8.61	-36.89
CC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)S2)C=C1	REAL300018286411	0	42	-1.0	-52.89	376.21	11.52	-41.37
COC1=C(Cl)C=C(Cl)C=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286412	0	36	-1.0	-46.40	347.93	8.49	-37.91
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286412	1	37	0.0	-27.45	346.84	9.48	-17.97
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286413	0	39	0.0	-33.49	341.73	9.82	-23.67
C#CCOC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286413	1	38	-1.0	-50.55	342.65	8.85	-41.70
CCOC1=C(OC)C=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1OC	REAL300018286414	0	47	-1.0	-46.81	399.00	8.21	-38.60
CCOC1=C(OC)C=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1OC	REAL300018286414	1	48	0.0	-37.31	400.43	9.21	-28.10
O=C([O-])C([NH2+]C1CCN(CC2=CC=NC=C2)CC1)C1=CC(F)=CC=C1F	REAL300018286415	0	47	0.0	-34.42	372.29	7.86	-26.56
CC(C)(C)[NH+]1CCC(NC(C(=O)[O-])C2=CC(F)=CC=C2F)CC1	REAL300018286416	0	47	0.0	-52.81	352.91	8.86	-43.95
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1SC	REAL300018286417	0	41	0.0	-35.74	355.56	9.50	-26.24
COC1=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1SC	REAL300018286417	1	40	-1.0	-50.87	355.87	8.40	-42.47
CCC(C)OC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1OC	REAL300018286418	0	50	0.0	-34.69	403.42	10.62	-24.07
CCC(C)OC1=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1OC	REAL300018286418	1	49	-1.0	-51.50	406.24	9.59	-41.91
C=C(C)COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1OC	REAL300018286419	0	48	0.0	-35.33	397.03	10.57	-24.76
C=C(C)COC1=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1OC	REAL300018286419	1	47	-1.0	-47.80	399.38	9.56	-38.24
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1OCCC(C)C	REAL300018286420	0	53	0.0	-35.52	427.81	11.37	-24.15
COC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1OCCC(C)C	REAL300018286420	1	52	-1.0	-51.12	428.13	10.28	-40.84
O=C([O-])C([NH2+]C1CCN(CCN2CCOCC2)CC1)C1=CC(F)=CC=C1F	REAL300018286421	0	54	0.0	-34.01	404.39	4.99	-29.02
O=C([O-])C(NC1CC[NH+](CCN2CCOCC2)CC1)C1=CC(F)=CC=C1F	REAL300018286421	1	54	0.0	-55.46	404.76	6.42	-49.04
CCOCC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1OC	REAL300018286422	0	47	0.0	-30.41	387.75	9.31	-21.10
CCOCC1=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1OC	REAL300018286422	1	46	-1.0	-56.20	390.55	8.27	-47.93
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NN1)C1=CC(F)=CC=C1F	REAL300018286423	0	39	-1.0	-45.18	344.66	8.02	-37.16
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=NN1)C1=CC(F)=CC=C1F	REAL300018286423	1	40	0.0	-34.85	344.01	8.96	-25.89
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286424	0	45	0.0	-34.98	353.49	11.52	-23.46
O=C([O-])C(NCC1=CN(C2=CC=CC=C2)N=N1)C1=CC(F)=CC=C1F	REAL300018286425	0	38	-1.0	-48.29	338.14	7.98	-40.31
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CS1)C1=CC(F)=CC=C1F	REAL300018286426	0	38	-1.0	-52.38	348.34	8.92	-43.46
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286427	0	45	0.0	-36.01	382.24	12.21	-23.80
C=CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1Cl	REAL300018286428	0	41	0.0	-37.01	366.93	10.51	-26.50
C=CCOC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1Cl	REAL300018286428	1	40	-1.0	-47.22	365.78	9.43	-37.79
O=C([O-])C(NCC1=CN=C(C2=CC=CC=C2)S1)C1=CC(F)=CC=C1F	REAL300018286429	0	38	-1.0	-51.38	351.99	9.08	-42.30
COC1=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C2OC(C)CC2=C1	REAL300018286430	0	44	-1.0	-49.78	371.69	7.96	-41.82
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C2OC(C)CC2=C1	REAL300018286430	1	45	0.0	-33.25	370.57	8.97	-24.28
CN1N=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C2=CC=CC=C21	REAL300018286431	0	38	-1.0	-53.15	336.53	8.06	-45.09
O=C([O-])C(NCC1=NNC2=CC=CC=C21)C1=CC(F)=CC=C1F	REAL300018286432	0	35	-1.0	-50.95	313.66	6.77	-44.18
O=C([O-])C([NH2+]CC1=C2C=CC=CC2=NN1)C1=CC(F)=CC=C1F	REAL300018286432	1	36	0.0	-35.33	313.56	7.72	-27.61
O=C([O-])C(NCC1=C2C=CC=CC2=NN1)C1=CC(F)=CC=C1F	REAL300018286432	1	35	-1.0	-49.79	313.64	6.68	-43.11
CN(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1F	REAL300018286433	0	41	0.0	-36.16	345.06	8.64	-27.52
CN(C)C1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1F	REAL300018286433	1	40	-1.0	-46.85	346.40	7.62	-39.23
O=C([O-])C(NCC1=NC=CN1CC(F)(F)F)C1=CC(F)=CC=C1F	REAL300018286434	0	35	-1.0	-58.90	324.30	7.56	-51.34
CC1CCCCC1[NH+]1CCC(NC(C(=O)[O-])C2=CC(F)=CC=C2F)CC1	REAL300018286435	0	54	0.0	-57.19	393.02	10.95	-46.24
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286436	0	48	0.0	-33.07	393.08	12.77	-20.30
CC1(C)CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)=CC=C2O1	REAL300018286437	0	44	0.0	-32.65	362.00	10.29	-22.36
CC1(C)CC2=CC(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)=CC=C2O1	REAL300018286437	1	43	-1.0	-47.67	364.00	9.39	-38.28
O=C([O-])C(NCC1=COC(C2=CC=CC=C2)=N1)C1=CC(F)=CC=C1F	REAL300018286438	0	38	-1.0	-50.32	341.98	6.53	-43.79
O=C([O-])C(NCC1=CSC(C2=CC=CS2)=N1)C1=CC(F)=CC=C1F	REAL300018286439	0	35	-1.0	-47.90	341.71	7.98	-39.92
CC(CC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286440	0	36	0.0	-30.12	306.85	9.35	-20.77
COC1=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CC(C(F)(F)F)=C1	REAL300018286441	0	39	-1.0	-45.23	353.47	8.45	-36.78
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=CC(C(F)(F)F)=C1	REAL300018286441	1	40	0.0	-33.62	354.90	9.41	-24.21
O=C([O-])C(NCC1=CC=C(Br)C=C1Cl)C1=CC(F)=CC=C1F	REAL300018286442	0	32	-1.0	-46.70	319.00	9.08	-37.62
O=C([O-])C([NH2+]CC1=CC=C(Br)C=C1Cl)C1=CC(F)=CC=C1F	REAL300018286442	1	33	0.0	-31.19	315.51	10.07	-21.12
CC(CSC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286443	0	42	0.0	-29.37	337.25	9.60	-19.77
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)N1C	REAL300018286444	0	40	-1.0	-44.02	343.60	7.21	-36.81
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CN1)C1=CC(F)=CC=C1F	REAL300018286445	0	39	-1.0	-47.76	344.15	8.46	-39.30
CC(C)COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286446	0	46	0.0	-31.31	377.55	10.76	-20.55
CC(C)COC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286446	1	45	-1.0	-49.21	378.47	9.79	-39.42
COCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286447	0	44	0.0	-33.63	369.57	8.54	-25.09
COCCOC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286447	1	43	-1.0	-51.24	370.50	7.57	-43.67
COCC(CC(C)C)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286448	0	42	0.0	-26.62	328.04	7.88	-18.74
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286449	0	42	0.0	-27.77	354.47	11.51	-16.26
CC1(C)CCCC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C1	REAL300018286450	0	45	0.0	-32.58	339.13	10.32	-22.26
O=C([O-])C([NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1)C1=CC(F)=CC=C1F	REAL300018286451	0	37	0.0	-36.39	341.93	9.27	-27.12
O=C([O-])C(NCC1=CC=C(OC(F)F)C(Cl)=C1)C1=CC(F)=CC=C1F	REAL300018286451	1	36	-1.0	-49.26	340.78	8.19	-41.07
CC1=CC(N(C)C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286452	0	44	0.0	-30.44	352.71	10.11	-20.33
CC1=CC(N(C)C)=CC=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286452	1	43	-1.0	-53.30	353.44	9.06	-44.24
O=C([O-])C([NH2+]CC1=CC=C2CCCC2=C1)C1=CC(F)=CC=C1F	REAL300018286453	0	40	0.0	-31.37	329.66	11.00	-20.37
O=C([O-])C(NCC1=CC=C2CCCC2=C1)C1=CC(F)=CC=C1F	REAL300018286453	1	39	-1.0	-48.36	332.10	10.06	-38.30
CC1=CC=CC=C1CC(C)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286454	0	42	0.0	-35.17	330.89	10.58	-24.59
CC1=CC=CC(CC(C)[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286455	0	42	0.0	-29.66	338.19	11.01	-18.65
COC1=CC2=C(C=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F)OCO2	REAL300018286456	0	39	-1.0	-53.88	341.35	6.05	-47.83
COC1=CC2=C(C=C1C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F)OCO2	REAL300018286456	1	40	0.0	-30.79	338.78	7.06	-23.73
COC1=CC(Cl)=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1OC	REAL300018286457	0	40	-1.0	-48.28	357.17	7.76	-40.52
COC1=CC(Cl)=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1OC	REAL300018286457	1	41	0.0	-28.56	354.72	8.77	-19.79
COC1=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)SC=C1	REAL300018286458	0	33	-1.0	-53.95	307.08	6.47	-47.48
CC(C)COC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286459	0	46	0.0	-29.63	377.55	10.76	-18.87
CC(C)COC1=CC=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286459	1	45	-1.0	-50.88	379.92	9.78	-41.10
O=C([O-])C([NH2+]CC1=CC=C(F)C2=CC=CC=C12)C1=CC(F)=CC=C1F	REAL300018286460	0	39	0.0	-31.98	333.22	11.28	-20.70
O=C([O-])C(NCC1=CC=C(F)C2=CC=CC=C12)C1=CC(F)=CC=C1F	REAL300018286460	1	38	-1.0	-48.14	330.62	10.16	-37.98
C=CCOC1=C(Cl)C=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1OC	REAL300018286461	0	44	-1.0	-44.65	400.04	9.51	-35.14
C=CCOC1=C(Cl)C=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1OC	REAL300018286461	1	45	0.0	-36.22	398.82	10.45	-25.77
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1CN1C=CC=N1	REAL300018286462	0	47	0.0	-38.37	398.86	10.13	-28.24
COC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1CN1C=CC=N1	REAL300018286462	1	46	-1.0	-54.14	398.84	9.04	-45.10
O=C([O-])C([NH2+]CC1CCSCC1)C1=CC(F)=CC=C1F	REAL300018286463	0	37	0.0	-34.04	304.72	9.13	-24.91
CC1(C)CC2=CC=CC(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)=C2O1	REAL300018286464	0	43	-1.0	-55.35	364.18	9.27	-46.08
CC1(C)CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)=C2O1	REAL300018286464	1	44	0.0	-27.92	363.97	10.31	-17.61
O=C([O-])C(NCC1=NC2=C(CCCC2)S1)C1=CC(F)=CC=C1F	REAL300018286465	0	38	-1.0	-55.52	335.28	7.80	-47.72
O=C([O-])C(NCC1=CC=NC=C1Br)C1=CC(F)=CC=C1F	REAL300018286466	0	31	-1.0	-46.39	295.75	6.77	-39.62
O=C([O-])C(NCC1=CC=NC=C1Cl)C1=CC(F)=CC=C1F	REAL300018286467	0	31	-1.0	-47.55	293.62	6.67	-40.88
O=C([O-])C([NH2+]CC1=CC=NC=C1Cl)C1=CC(F)=CC=C1F	REAL300018286467	1	32	0.0	-32.22	290.14	7.70	-24.52
O=C([O-])C(NCC1=CC(F)=CC(Br)=C1)C1=CC(F)=CC=C1F	REAL300018286468	0	32	-1.0	-43.15	314.28	8.83	-34.32
O=C([O-])C([NH2+]CC1=CC(F)=CC(Br)=C1)C1=CC(F)=CC=C1F	REAL300018286468	1	33	0.0	-33.41	314.38	9.80	-23.61
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286469	0	39	0.0	-28.79	327.68	11.10	-17.69
CCC1=NC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=N1	REAL300018286470	0	36	-1.0	-48.61	319.68	6.66	-41.95
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=N1	REAL300018286470	1	37	0.0	-34.14	317.55	7.62	-26.52
O=C([O-])C([NH2+]CC1=CC=CC(N2C=CC=N2)=C1)C1=CC(F)=CC=C1F	REAL300018286471	0	40	0.0	-39.89	342.50	10.29	-29.60
O=C([O-])C(NCC1=CC=CC(N2C=CC=N2)=C1)C1=CC(F)=CC=C1F	REAL300018286471	1	39	-1.0	-51.06	344.67	9.32	-41.74
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2C=C1)C1=CC(F)=CC=C1F	REAL300018286472	0	38	0.0	-36.48	327.67	9.62	-26.86
O=C([O-])C(NCC1=CC2=CC=NC=C2C=C1)C1=CC(F)=CC=C1F	REAL300018286472	1	37	-1.0	-46.27	327.31	8.61	-37.66
CC1=C(Br)SC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286473	0	33	0.0	-33.57	318.17	9.54	-24.03
CC1=C(Br)SC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286473	1	32	-1.0	-47.78	317.00	8.50	-39.28
O=C([O-])C(NCC1=CC2=CC(Br)=CC=C2O1)C1=CC(F)=CC=C1F	REAL300018286474	0	35	-1.0	-46.81	335.63	9.23	-37.58
O=C([O-])C(NCC1=CN=C2CCCN12)C1=CC(F)=CC=C1F	REAL300018286475	0	36	-1.0	-48.59	312.32	7.72	-40.87
O=C([O-])C([NH2+]CC1=CN=C2CCCN12)C1=CC(F)=CC=C1F	REAL300018286475	1	37	0.0	-32.94	312.68	8.68	-24.26
CS(=O)(=O)N1CCC([NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)CC1	REAL300018286476	0	41	0.0	-45.86	340.29	4.93	-40.93
COC1=CC(F)=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286477	0	36	-1.0	-45.42	321.16	7.52	-37.90
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286477	1	37	0.0	-33.60	322.59	8.48	-25.12
CC(CC1=CN=CC=N1)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286478	0	37	0.0	-30.75	304.15	7.39	-23.36
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=N1	REAL300018286479	0	42	-1.0	-48.85	358.35	8.03	-40.82
CC(C)(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=N1	REAL300018286479	1	43	0.0	-34.62	358.30	9.06	-25.56
COC1=CC=CC=C1N1CCC([NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)CC1	REAL300018286480	0	49	0.0	-33.73	387.45	9.02	-24.71
CC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C(Cl)=C1	REAL300018286481	0	35	-1.0	-49.27	319.79	9.18	-40.09
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C(Cl)=C1	REAL300018286481	1	36	0.0	-26.58	320.79	10.22	-16.36
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC(F)=CC=C1F	REAL300018286482	0	34	-1.0	-44.13	326.17	9.11	-35.02
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC(F)=CC=C1F	REAL300018286482	1	35	0.0	-39.14	324.82	10.14	-29.00
O=C([O-])C([NH2+]CCC1=CC=CC(Cl)=C1)C1=CC(F)=CC=C1F	REAL300018286483	0	36	0.0	-36.89	324.89	10.43	-26.46
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1OC1=CC=CN=C1	REAL300018286484	0	46	0.0	-33.90	389.43	10.97	-22.93
CC1=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1OC1=CC=CN=C1	REAL300018286484	1	45	-1.0	-52.76	390.12	9.76	-43.00
CC1=CC=C(C2=NC=C(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)S2)C=C1	REAL300018286485	0	41	-1.0	-47.65	372.89	9.79	-37.86
O=C([O-])C([NH2+]CC1=CC(Cl)=CC2=CC=CN=C21)C1=CC(F)=CC=C1F	REAL300018286486	0	38	0.0	-27.98	341.11	10.07	-17.91
O=C([O-])C(NCC1=CC(Cl)=CC2=CC=CN=C21)C1=CC(F)=CC=C1F	REAL300018286486	1	37	-1.0	-56.20	343.61	9.07	-47.13
O=C([O-])C(NCC1=C(Cl)C=CC2=CC=CN=C21)C1=CC(F)=CC=C1F	REAL300018286487	0	37	-1.0	-61.59	340.49	8.98	-52.61
O=C([O-])C([NH2+]CC1=C(Cl)C=CC2=CC=CN=C21)C1=CC(F)=CC=C1F	REAL300018286487	1	38	0.0	-28.17	337.22	9.94	-18.23
CS(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286488	0	38	0.0	-38.69	336.80	7.63	-31.06
CS(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286488	1	37	-1.0	-56.24	337.72	6.67	-49.57
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC(F)=CC=C1F	REAL300018286489	0	34	-1.0	-43.71	326.60	9.18	-34.53
O=C([O-])C(NCC1=CC=C(C2=C(F)C=CC=C2F)O1)C1=CC(F)=CC=C1F	REAL300018286490	0	39	-1.0	-51.61	361.31	10.20	-41.41
CC1=CC(F)=CC=C1C1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)O1	REAL300018286491	0	42	-1.0	-44.60	372.43	10.79	-33.81
CCC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)O2)C=C1	REAL300018286492	0	45	-1.0	-46.48	388.38	11.48	-35.00
CC(C)C1CC([NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)CCO1	REAL300018286493	0	43	0.0	-32.45	334.43	8.29	-24.16
O=C([O-])C([NH2+]CC1=CC=C2CCCCC2=C1)C1=CC(F)=CC=C1F	REAL300018286494	0	43	0.0	-30.94	346.83	11.59	-19.35
O=C([O-])C(NCC1=CC=C2CCCCC2=C1)C1=CC(F)=CC=C1F	REAL300018286494	1	42	-1.0	-47.75	349.16	10.59	-37.16
O=C([O-])C([NH2+]C1CCC(C2CCCCC2)CC1)C1=CC(F)=CC=C1F	REAL300018286495	0	52	0.0	-29.60	376.51	12.29	-17.31
CC(C)CC(C)CC(C)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286496	0	47	0.0	-32.91	355.33	10.43	-22.48
CC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286497	0	42	0.0	-34.51	344.09	11.08	-23.43
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1C(C)(C)C	REAL300018286498	0	49	0.0	-32.78	387.32	11.13	-21.65
COC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1C(C)(C)C	REAL300018286498	1	48	-1.0	-50.89	387.63	10.04	-40.85
COCC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)O1	REAL300018286499	0	36	-1.0	-54.47	323.29	6.07	-48.40
CC(C)(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286500	0	46	0.0	-34.47	367.05	10.28	-24.19
CC(C)(C)OC1=CC=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286500	1	45	-1.0	-47.49	366.72	9.27	-38.22
CC(C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F)C1CCCCC1	REAL300018286501	0	45	0.0	-31.21	341.21	10.51	-20.70
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286502	0	37	-1.0	-53.85	339.69	3.03	-50.82
NS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286502	1	38	0.0	-39.66	338.77	4.00	-35.66
O=C([O-])C([NH2+]C1CCC2=CC=CC(Cl)=C2C1)C1=CC(F)=CC=C1F	REAL300018286503	0	40	0.0	-33.90	334.61	10.86	-23.04
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C(C)=C1	REAL300018286504	0	43	0.0	-30.01	350.76	9.88	-20.13
CCOC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C(C)=C1	REAL300018286504	1	42	-1.0	-51.09	353.30	8.91	-42.18
COC1=CC(C)=CC=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286505	0	39	-1.0	-54.09	336.70	8.09	-46.00
COC1=CC(C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286505	1	40	0.0	-27.14	334.14	9.07	-18.07
NC1=C(Cl)C=C(Cl)C=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286506	0	34	-1.0	-42.98	329.48	7.09	-35.89
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286506	1	35	0.0	-30.40	326.25	8.14	-22.26
O=C([O-])C([NH2+]C1CCC(C2=CC=C(F)C=C2)C1)C1=CC(F)=CC=C1F	REAL300018286507	0	43	0.0	-34.41	350.78	11.38	-23.03
COCC1=CSC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286508	0	36	-1.0	-47.37	331.99	6.91	-40.46
CCCC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)S1	REAL300018286509	0	38	-1.0	-44.96	340.32	9.61	-35.35
CC(C)N1C=CN=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286510	0	38	-1.0	-49.60	327.61	7.87	-41.73
CC1=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=CC=C1[N+](=O)[O-]	REAL300018286511	0	37	-1.0	-46.32	323.32	9.19	-37.13
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=CC=C1[N+](=O)[O-]	REAL300018286511	1	38	0.0	-34.37	324.31	10.22	-24.15
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1Br	REAL300018286512	0	36	0.0	-33.06	326.14	10.34	-22.72
CC1=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1Br	REAL300018286512	1	35	-1.0	-48.49	326.45	9.25	-39.24
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1Cl	REAL300018286513	0	37	0.0	-35.09	332.18	9.00	-26.09
COC1=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1Cl	REAL300018286513	1	36	-1.0	-48.59	332.49	7.91	-40.68
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC=C1)C1=CC(F)=CC=C1F	REAL300018286514	0	36	0.0	-28.49	311.93	9.36	-19.13
O=C([O-])C(NCC1=C2OC=CC2=CC=C1)C1=CC(F)=CC=C1F	REAL300018286514	1	35	-1.0	-52.75	312.82	8.39	-44.36
O=C([O-])C(NCC1=NN(C2=CC=CC=C2)C=C1)C1=CC(F)=CC=C1F	REAL300018286515	0	39	-1.0	-55.78	345.20	9.25	-46.53
O=C([O-])C(NCC1=CN=C(C(F)(F)F)S1)C1=CC(F)=CC=C1F	REAL300018286516	0	31	-1.0	-40.77	311.33	6.50	-34.27
O=C([O-])C([NH2+]CC1=CN=C(C(F)(F)F)S1)C1=CC(F)=CC=C1F	REAL300018286516	1	32	0.0	-34.10	310.21	7.50	-26.60
CCC1=NN(C)C=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286517	0	38	-1.0	-51.41	326.64	7.22	-44.19
CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286517	1	39	0.0	-30.07	324.30	8.19	-21.88
O=C([O-])C(NCC1=NN2CCCCC2=C1)C1=CC(F)=CC=C1F	REAL300018286518	0	39	-1.0	-51.49	331.18	7.48	-44.01
CCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286519	0	39	0.0	-30.93	327.03	10.53	-20.40
CCC1=CC=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286519	1	38	-1.0	-46.57	329.20	9.56	-37.01
COC1=NC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)S1	REAL300018286520	0	32	-1.0	-44.11	302.77	3.70	-40.41
O=C([O-])C([NH2+]C1CC2=CC=C(Cl)C=C2C1)C1=CC(F)=CC=C1F	REAL300018286521	0	37	0.0	-34.87	323.29	10.65	-24.22
O=C([O-])C(NCC1=CC2=C(C=N1)OCCO2)C1=CC(F)=CC=C1F	REAL300018286522	0	37	-1.0	-49.38	326.01	5.49	-43.89
O=C([O-])C(NCC1=CN=C2C=CC(Cl)=CN12)C1=CC(F)=CC=C1F	REAL300018286523	0	35	-1.0	-48.98	329.06	9.02	-39.96
O=C([O-])C([NH2+]CC1=CN=C2C=CC(Cl)=CN12)C1=CC(F)=CC=C1F	REAL300018286523	1	36	0.0	-32.99	330.23	10.04	-22.95
CC1=CC=CN2C(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)=CN=C12	REAL300018286524	0	38	-1.0	-54.52	333.61	9.14	-45.38
CC1=CC=CN2C(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)=CN=C12	REAL300018286524	1	39	0.0	-31.90	332.89	10.07	-21.83
CN1C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CN=C1Cl	REAL300018286525	0	32	-1.0	-41.25	301.58	6.95	-34.30
CN1C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=CN=C1Cl	REAL300018286525	1	33	0.0	-35.11	300.47	7.96	-27.15
CN1C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CN=C1Br	REAL300018286526	0	32	-1.0	-41.40	305.87	6.98	-34.42
CN1C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=CN=C1Br	REAL300018286526	1	33	0.0	-35.13	304.77	7.98	-27.15
O=C([O-])C(NCC1=CN(C2=CC=C(F)C=C2)N=N1)C1=CC(F)=CC=C1F	REAL300018286527	0	38	-1.0	-47.99	344.63	8.00	-39.99
O=C([O-])C(NCC1=CC(C(F)(F)F)=NN1)C1=CC(F)=CC=C1F	REAL300018286528	0	32	-1.0	-45.46	306.38	5.44	-40.02
O=C([O-])C([NH2+]CC1=CC(C(F)(F)F)=NN1)C1=CC(F)=CC=C1F	REAL300018286528	1	33	0.0	-35.81	307.73	6.44	-29.37
O=C([O-])C([NH2+]CC1=CC2=C(F)C=CC=C2N1)C1=CC(F)=CC=C1F	REAL300018286529	0	37	0.0	-35.98	322.98	9.05	-26.93
O=C([O-])C(NCC1=CC2=C(F)C=CC=C2N1)C1=CC(F)=CC=C1F	REAL300018286529	1	36	-1.0	-53.92	325.35	8.08	-45.84
O=C([O-])C([NH2+]CC1=CC2=CC=C(F)C=C2N1)C1=CC(F)=CC=C1F	REAL300018286530	0	37	0.0	-33.93	322.89	9.05	-24.88
O=C([O-])C(NCC1=CC2=CC=C(F)C=C2N1)C1=CC(F)=CC=C1F	REAL300018286530	1	36	-1.0	-47.84	325.25	8.08	-39.76
CCOC1=CC=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=N1	REAL300018286531	0	38	-1.0	-56.65	335.99	5.64	-51.01
CC1=C(Cl)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286532	0	36	0.0	-29.78	315.52	10.15	-19.63
CC1=C(Cl)C=CC=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286532	1	35	-1.0	-45.70	313.29	9.12	-36.58
O=C([O-])C(NCC1=CC2=CC=NC=C2S1)C1=CC(F)=CC=C1F	REAL300018286533	0	34	-1.0	-49.43	317.62	7.83	-41.60
CC1=CC=CC2=NC=C(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)N21	REAL300018286534	0	38	-1.0	-55.89	324.34	8.89	-47.00
CC1=CC=CC2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)N21	REAL300018286534	1	39	0.0	-34.29	324.51	9.97	-24.32
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286535	0	45	0.0	-37.80	368.09	9.78	-28.02
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286536	0	45	0.0	-31.66	356.45	11.06	-20.60
CC1=CC(Cl)=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286537	0	36	0.0	-33.55	324.81	10.29	-23.26
CC1=CC(Cl)=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286537	1	35	-1.0	-47.51	323.45	9.27	-38.24
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286538	0	40	0.0	-32.30	339.65	8.77	-23.53
COCC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286538	1	39	-1.0	-47.79	341.64	7.88	-39.91
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286539	0	45	0.0	-25.19	338.07	8.38	-16.81
O=C([O-])C([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C1=CC(F)=CC=C1F	REAL300018286540	0	38	0.0	-36.28	332.76	9.51	-26.77
O=C([O-])C(NCC1=CC2=CC=CC(F)=C2N=C1)C1=CC(F)=CC=C1F	REAL300018286540	1	37	-1.0	-46.64	333.73	8.57	-38.07
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=CC2=CC=CN=C12	REAL300018286541	0	41	0.0	-37.15	347.90	10.34	-26.81
CC1=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CC2=CC=CN=C12	REAL300018286541	1	40	-1.0	-52.35	348.20	9.25	-43.10
CC(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C1	REAL300018286542	0	45	0.0	-28.73	334.26	10.43	-18.30
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1C	REAL300018286543	0	46	0.0	-32.51	377.07	10.86	-21.65
CCCOC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1C	REAL300018286543	1	45	-1.0	-50.70	379.89	9.84	-40.86
COC1=C(C)C=NC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1C	REAL300018286544	0	41	-1.0	-50.73	347.69	6.95	-43.78
COC1=CC2=CC=CC=C2C=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286545	0	42	-1.0	-54.58	361.06	9.68	-44.90
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286545	1	43	0.0	-28.15	358.50	10.67	-17.48
CS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)S1	REAL300018286546	0	35	-1.0	-58.01	340.04	4.74	-53.27
O=C([O-])C(NCC1=C2N=CC(Br)=CN2N=C1)C1=CC(F)=CC=C1F	REAL300018286547	0	34	-1.0	-52.72	330.86	7.60	-45.12
O=C([O-])C([NH2+]CC1=C2N=CC(Br)=CN2N=C1)C1=CC(F)=CC=C1F	REAL300018286547	1	35	0.0	-30.17	330.57	8.65	-21.52
CC(C)(C)C1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)O2)C=C1	REAL300018286548	0	51	-1.0	-46.21	421.58	12.36	-33.85
NC1=C(F)C=CC=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286549	0	34	-1.0	-43.09	298.91	6.31	-36.78
NC1=C(F)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286549	1	35	0.0	-29.37	300.57	7.17	-22.20
CC1CC(NC(C(=O)[O-])C2=CC(F)=CC=C2F)CC[N@@H+]1CC1=CC=CC=C1	REAL300018286550	0	51	0.0	-51.69	391.99	11.82	-39.87
CC1CC(NC(C(=O)[O-])C2=CC(F)=CC=C2F)CC[N@H+]1CC1=CC=CC=C1	REAL300018286550	1	51	0.0	-55.47	391.93	11.21	-44.26
CC1CC([NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)CCN1CC1=CC=CC=C1	REAL300018286550	1	51	0.0	-33.13	387.88	9.77	-23.36
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)C=C1)C1=CC(F)=CC=C1F	REAL300018286551	0	36	0.0	-32.70	316.76	9.91	-22.79
O=C([O-])C(NCC1=CC=C(C(F)F)C=C1)C1=CC(F)=CC=C1F	REAL300018286551	1	35	-1.0	-49.42	317.69	8.94	-40.48
O=C([O-])C(NCC1=CC2=CC(Cl)=CN=C2O1)C1=CC(F)=CC=C1F	REAL300018286552	0	34	-1.0	-43.71	324.66	6.13	-37.58
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCC2)C1=CC(F)=CC=C1F	REAL300018286553	0	40	0.0	-30.50	330.86	10.98	-19.52
O=C([O-])C(NCC1=CC=CC2=C1CCC2)C1=CC(F)=CC=C1F	REAL300018286553	1	39	-1.0	-48.85	330.79	9.97	-38.88
O=C([O-])C(NCC1=NC(Cl)=CS1)C1=CC(F)=CC=C1F	REAL300018286554	0	28	-1.0	-52.74	287.08	5.66	-47.08
COC1=NSC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286555	0	32	-1.0	-46.20	302.81	3.99	-42.21
O=C([O-])C(NCC1=CN=C2C=CC(Br)=CN12)C1=CC(F)=CC=C1F	REAL300018286556	0	35	-1.0	-48.45	333.62	9.12	-39.33
O=C([O-])C([NH2+]CC1=CN=C2C=CC(Br)=CN12)C1=CC(F)=CC=C1F	REAL300018286556	1	36	0.0	-31.84	332.71	10.08	-21.76
O=C([O-])C(NCC1=NC=CC2=CC=CC=C21)C1=CC(F)=CC=C1F	REAL300018286557	0	37	-1.0	-52.63	322.97	8.45	-44.18
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286558	0	51	0.0	-33.62	421.45	13.88	-19.74
CCN(C1=CC=CC=C1)C1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286558	1	50	-1.0	-46.86	421.30	12.86	-34.00
CCN(CC)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1F	REAL300018286559	0	47	0.0	-36.43	385.94	10.21	-26.22
CCN(CC)C1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1F	REAL300018286559	1	46	-1.0	-48.16	386.23	9.11	-39.05
COC1=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C(SC)C=C1OC	REAL300018286560	0	44	-1.0	-49.16	381.59	8.19	-40.97
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C(SC)C=C1OC	REAL300018286560	1	45	0.0	-32.59	375.57	9.13	-23.46
CN(C)C1=CC=C(N2CCC([NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)CC2)C=C1	REAL300018286561	0	53	0.0	-34.86	405.18	9.84	-25.02
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286562	0	44	0.0	-35.43	357.54	11.58	-23.85
CC1CC([NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)CC(C2=CC=CC=C2)C1	REAL300018286563	0	49	0.0	-29.14	362.27	12.44	-16.70
O=C([O-])C(NCC1=CN=C(C2CC2)O1)C1=CC(F)=CC=C1F	REAL300018286564	0	35	-1.0	-45.52	313.95	5.46	-40.06
O=C([O-])C(NCC1=NC2=CC=C(F)C=C2S1)C1=CC(F)=CC=C1F	REAL300018286565	0	34	-1.0	-52.37	324.83	7.57	-44.80
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=CC2=CC=CC=C21	REAL300018286566	0	43	0.0	-33.30	359.07	10.63	-22.67
COC1=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CC2=CC=CC=C21	REAL300018286566	1	42	-1.0	-51.63	359.98	9.68	-41.95
CCOC1=CN=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286567	0	38	-1.0	-51.32	333.04	6.45	-44.87
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286567	1	39	0.0	-34.60	332.93	7.56	-27.04
CCOC1=CC(F)=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286568	0	39	-1.0	-46.03	344.34	8.44	-37.59
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286568	1	40	0.0	-32.65	343.12	9.38	-23.27
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286569	0	43	0.0	-36.20	350.85	9.66	-26.54
CN1N=C(C2CC2)C=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286570	0	39	-1.0	-49.81	337.64	7.76	-42.05
O=C([O-])C(NC1CC[N@@H+]2CCCC2C1)C1=CC(F)=CC=C1F	REAL300018286571	0	42	0.0	-46.69	318.38	8.66	-38.03
O=C([O-])C(NC1CC[N@H+]2CCCC2C1)C1=CC(F)=CC=C1F	REAL300018286571	1	42	0.0	-60.39	324.18	8.78	-51.61
O=C([O-])C([NH2+]C1CCC2(CCCCC2)CC1)C1=CC(F)=CC=C1F	REAL300018286572	0	49	0.0	-33.08	354.01	10.95	-22.13
CC([NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F)C(C)C1=CC=CC=C1	REAL300018286573	0	42	0.0	-34.49	327.25	10.58	-23.91
O=C([O-])C([NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)C1=CC(F)=CC=C1F	REAL300018286574	0	41	0.0	-35.09	337.85	9.99	-25.10
COC1=CC=CC2=C(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)C=CC=C12	REAL300018286575	0	43	0.0	-31.23	356.01	10.60	-20.63
COC1=CC=CC2=C(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)C=CC=C12	REAL300018286575	1	42	-1.0	-51.48	355.07	9.56	-41.92
O=C([O-])C(NCC1=CC=NN1CC1CC1)C1=CC(F)=CC=C1F	REAL300018286576	0	39	-1.0	-48.79	340.84	8.15	-40.64
CC(CCC1=CC=CN=C1)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286577	0	41	0.0	-35.30	338.32	9.47	-25.83
CC(C)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286578	0	42	0.0	-31.60	346.87	11.07	-20.53
CC(C)C1=CC=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286578	1	41	-1.0	-47.15	346.68	10.00	-37.15
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)O1	REAL300018286579	0	34	-1.0	-53.84	323.67	1.26	-52.58
O=C([O-])C([NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1)C1=CC(F)=CC=C1F	REAL300018286580	0	44	0.0	-35.95	364.21	12.09	-23.86
O=C([O-])C([NH2+]C1CCC2(CCOCC2)CC1)C1=CC(F)=CC=C1F	REAL300018286581	0	47	0.0	-34.74	344.25	8.63	-26.11
COC1=CN=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1C	REAL300018286582	0	38	-1.0	-49.80	324.22	6.23	-43.57
COC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1C	REAL300018286582	1	39	0.0	-31.61	319.04	7.14	-24.47
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1Cl)C1=CC(F)=CC=C1F	REAL300018286583	0	36	0.0	-38.45	326.26	10.29	-28.16
O=C([O-])C(NCC1=CC2=CN=CC=C2O1)C1=CC(F)=CC=C1F	REAL300018286584	0	34	-1.0	-47.77	307.92	6.89	-40.88
O=C([O-])C(NCC1=CC=C(C(F)(F)F)S1)C1=CC(F)=CC=C1F	REAL300018286585	0	32	-1.0	-47.03	316.36	8.38	-38.65
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)F)S1)C1=CC(F)=CC=C1F	REAL300018286585	1	33	0.0	-34.52	315.46	9.35	-25.17
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)NC2=CC=C1	REAL300018286586	0	40	0.0	-32.55	337.43	9.62	-22.93
CC1=C2C=C(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)NC2=CC=C1	REAL300018286586	1	39	-1.0	-50.30	338.33	8.66	-41.64
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)CC1	REAL300018286587	0	43	0.0	-36.67	339.74	8.47	-28.20
O=C([O-])C(NCC1=CSC(C(F)(F)F)=C1)C1=CC(F)=CC=C1F	REAL300018286588	0	32	-1.0	-44.04	316.93	8.27	-35.77
O=C([O-])C([NH2+]CC1=CSC(C(F)(F)F)=C1)C1=CC(F)=CC=C1F	REAL300018286588	1	33	0.0	-35.99	317.28	9.26	-26.73
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C(C)=C1	REAL300018286589	0	46	0.0	-30.54	368.11	10.59	-19.95
CCCOC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C(C)=C1	REAL300018286589	1	45	-1.0	-50.93	374.80	9.69	-41.24
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1OC1CC1	REAL300018286590	0	45	0.0	-35.08	373.91	9.96	-25.12
COC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1OC1CC1	REAL300018286590	1	44	-1.0	-49.09	376.24	8.95	-40.14
O=C([O-])C([NH2+]C1CCC2(CCCC2)CC1)C1=CC(F)=CC=C1F	REAL300018286591	0	46	0.0	-32.92	342.00	10.64	-22.28
O=C([O-])C(NCC1=CC=C(C(F)F)N=C1)C1=CC(F)=CC=C1F	REAL300018286592	0	34	-1.0	-43.15	314.65	7.24	-35.91
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)N=C1)C1=CC(F)=CC=C1F	REAL300018286592	1	35	0.0	-35.35	314.77	8.16	-27.19
O=C([O-])C([NH2+]C1CCC2=CC=CC=C2CC1)C1=CC(F)=CC=C1F	REAL300018286593	0	43	0.0	-31.71	334.95	11.04	-20.67
O=C([O-])C(NCC1=NC=C(Br)S1)C1=CC(F)=CC=C1F	REAL300018286594	0	28	-1.0	-45.74	293.06	6.02	-39.72
CCC1(C)CCC([NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)CC1	REAL300018286595	0	45	0.0	-32.28	332.97	9.82	-22.46
O=C([O-])C([NH2+]C1CCCC2=CC=CC=C2C1)C1=CC(F)=CC=C1F	REAL300018286596	0	43	0.0	-36.48	336.80	11.07	-25.41
CN1C=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C(C(F)F)=N1	REAL300018286597	0	35	-1.0	-49.42	322.86	6.69	-42.73
CN1C=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C(C(F)F)=N1	REAL300018286597	1	36	0.0	-36.76	312.19	7.68	-29.08
CC([NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F)C1CCCCCC1	REAL300018286598	0	45	0.0	-30.53	326.45	10.16	-20.37
CC(NC(C(=O)[O-])C1=CC(F)=CC=C1F)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018286599	0	44	-1.0	-54.19	374.65	10.56	-43.63
CCC1(CC)CCC([NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)CC1	REAL300018286600	0	48	0.0	-32.53	346.83	10.36	-22.17
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCOC2)C1=CC(F)=CC=C1F	REAL300018286601	0	41	0.0	-29.87	328.43	8.98	-20.89
O=C([O-])C(NCC1=CC=CC2=C1CCOC2)C1=CC(F)=CC=C1F	REAL300018286601	1	40	-1.0	-47.33	332.14	8.11	-39.22
O=C([O-])C([NH2+]CC1CC1C1=CC=C(F)C=C1)C1=CC(F)=CC=C1F	REAL300018286602	0	40	0.0	-37.00	334.39	11.01	-25.99
CC(CC1=COC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286603	0	42	0.0	-35.39	344.18	10.61	-24.78
NS(=O)(=O)C1=CC=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286604	0	37	-1.0	-50.86	340.49	3.08	-47.78
NS(=O)(=O)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286604	1	38	0.0	-42.98	340.82	4.10	-38.88
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286605	0	38	-1.0	-42.68	324.47	7.36	-35.32
CC1=CC=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)NC2=C1	REAL300018286606	0	40	0.0	-32.79	339.93	9.71	-23.08
CC1=CC=C2C=C(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)NC2=C1	REAL300018286606	1	39	-1.0	-48.17	338.75	8.67	-39.50
O=C([O-])C(NCC1=C2CCCN2N=C1)C1=CC(F)=CC=C1F	REAL300018286607	0	36	-1.0	-47.99	311.72	6.76	-41.23
O=C([O-])C([NH2+]CC1=C2CCCN2N=C1)C1=CC(F)=CC=C1F	REAL300018286607	1	37	0.0	-35.76	311.83	7.68	-28.08
O=C([O-])C(NCC1=NN2CCCC2=C1)C1=CC(F)=CC=C1F	REAL300018286608	0	36	-1.0	-52.22	311.76	6.67	-45.55
O=C([O-])C(NCC1=NC=C(C(F)(F)F)S1)C1=CC(F)=CC=C1F	REAL300018286609	0	31	-1.0	-44.07	310.88	6.46	-37.61
O=C([O-])C([NH2+]C1CCCCC(C2=CC=CC=C2)C1)C1=CC(F)=CC=C1F	REAL300018286610	0	49	0.0	-33.00	372.46	12.27	-20.73
O=C([O-])C(NCC1=CC2=CC=CN=C2O1)C1=CC(F)=CC=C1F	REAL300018286611	0	34	-1.0	-59.50	309.61	5.53	-53.97
CC1=CC(C)=CC(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)C=C2)=C1	REAL300018286612	0	49	0.0	-32.82	402.38	13.83	-18.99
CC1=CC(C)=CC(C2=CC=C(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)C=C2)=C1	REAL300018286612	1	48	-1.0	-52.19	403.77	12.79	-39.40
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1N1C=NC=N1	REAL300018286613	0	42	0.0	-36.79	353.06	12.54	-24.25
CC1=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1N1C=NC=N1	REAL300018286613	1	41	-1.0	-54.73	355.89	11.51	-43.22
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)CC1	REAL300018286614	0	45	0.0	-30.04	334.01	9.99	-20.05
CC1(C)CCCC([NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)CC1	REAL300018286615	0	45	0.0	-33.50	325.38	9.70	-23.80
CC(C)(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)CC1	REAL300018286616	0	51	0.0	-33.58	366.28	11.01	-22.57
O=C([O-])C(NCC1=CC2=CC(F)=CC=C2O1)C1=CC(F)=CC=C1F	REAL300018286617	0	35	-1.0	-46.83	320.76	8.69	-38.14
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)F)C=C1)C1=CC(F)=CC=C1F	REAL300018286618	0	40	0.0	-35.36	348.95	9.58	-25.78
O=C([O-])C(NCC1=CC=C(OCC(F)F)C=C1)C1=CC(F)=CC=C1F	REAL300018286618	1	39	-1.0	-53.34	351.33	8.60	-44.74
O=C([O-])C(NCC1=CC2=C(C=C1OC(F)F)OCO2)C1=CC(F)=CC=C1F	REAL300018286619	0	39	-1.0	-52.00	349.64	6.35	-45.65
O=C([O-])C([NH2+]CC1=CC2=C(C=C1OC(F)F)OCO2)C1=CC(F)=CC=C1F	REAL300018286619	1	40	0.0	-34.26	350.62	7.41	-26.85
COC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C(Br)=C1	REAL300018286620	0	36	-1.0	-47.69	329.20	7.86	-39.83
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C(Br)=C1	REAL300018286620	1	37	0.0	-31.20	325.74	8.80	-22.40
COCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286621	0	40	0.0	-34.10	341.71	8.87	-25.23
COCC1=CC=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286621	1	39	-1.0	-50.65	340.56	7.79	-42.86
CC1=NN(C2=CC=C(Cl)C=C2)C=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286622	0	42	-1.0	-45.85	383.35	10.39	-35.46
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286622	1	43	0.0	-36.01	381.77	11.46	-24.55
CN(C)CC1=NC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CS1	REAL300018286623	0	39	-1.0	-47.20	349.13	4.83	-42.37
O=C([O-])C([NH2+]CC1=CC=C(SC2=CC=CC=C2)C=C1)C1=CC(F)=CC=C1F	REAL300018286624	0	44	0.0	-33.22	385.19	13.14	-20.08
O=C([O-])C(NCC1=CC=C(SC2=CC=CC=C2)C=C1)C1=CC(F)=CC=C1F	REAL300018286624	1	43	-1.0	-50.40	387.35	12.15	-38.25
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286625	0	50	0.0	-31.96	378.93	9.43	-22.53
CC1=CC=C(CC[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286626	0	39	0.0	-36.68	329.58	10.61	-26.07
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1OC	REAL300018286627	0	44	0.0	-33.23	358.12	8.84	-24.39
COC1=CC(C)=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1OC	REAL300018286627	1	43	-1.0	-53.48	360.62	7.86	-45.62
O=C([O-])C([NH2+]CC1=CC=CC=C1C1CC1)C1=CC(F)=CC=C1F	REAL300018286628	0	40	0.0	-28.35	328.34	11.08	-17.27
O=C([O-])C(NCC1=CC=CC=C1C1CC1)C1=CC(F)=CC=C1F	REAL300018286628	1	39	-1.0	-46.67	324.41	10.01	-36.66
CC1=C(Br)C=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)S1	REAL300018286629	0	33	0.0	-30.08	317.18	9.54	-20.54
CC1=C(Br)C=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)S1	REAL300018286629	1	32	-1.0	-47.96	319.55	8.55	-39.41
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1F)C1=CC(F)=CC=C1F	REAL300018286630	0	36	0.0	-40.41	317.96	9.92	-30.49
CC1=CC(CC[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=CC(C)=C1	REAL300018286631	0	42	0.0	-35.23	348.91	11.14	-24.09
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C(C)=C1OC	REAL300018286632	0	50	0.0	-41.14	396.28	10.18	-30.96
COC1=CC=C(N2C=C(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)C=N2)C=C1	REAL300018286633	0	43	-1.0	-50.46	375.04	8.64	-41.82
COC1=CC=C(N2C=C(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)C=N2)C=C1	REAL300018286633	1	44	0.0	-34.70	373.67	9.60	-25.10
CC(CCC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286634	0	39	0.0	-33.41	333.49	10.18	-23.23
COCCC1=CC=C(OCC(C)[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286635	0	50	0.0	-30.76	408.28	9.84	-20.92
CCC(CC1=CC=C(Br)C=C1)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286636	0	42	0.0	-37.04	354.47	11.40	-25.64
CC1=NN(C2=CC=CC=C2Cl)C=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286637	0	42	-1.0	-51.74	376.32	10.56	-41.18
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286637	1	43	0.0	-33.63	375.18	11.53	-22.10
O=C([O-])C([NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1)C1=CC(F)=CC=C1F	REAL300018286638	0	46	0.0	-36.01	378.06	12.47	-23.54
O=C([O-])C(NCC1=CC(C2=CC=CC=N2)=NN1)C1=CC(F)=CC=C1F	REAL300018286639	0	38	-1.0	-50.86	342.94	6.28	-44.58
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=N2)=NN1)C1=CC(F)=CC=C1F	REAL300018286639	1	39	0.0	-37.54	342.86	7.34	-30.20
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286640	0	39	0.0	-33.21	320.14	8.12	-25.09
CN1N=CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)=CN=C21	REAL300018286641	0	38	0.0	-37.66	330.98	8.25	-29.41
CN1N=CC2=CC(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)=CN=C21	REAL300018286641	1	37	-1.0	-50.22	331.27	7.19	-43.03
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286642	0	42	0.0	-32.08	355.35	11.37	-20.71
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286643	0	45	0.0	-31.72	360.43	11.53	-20.19
COCC(CC1CCOCC1)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286644	0	47	0.0	-31.60	358.13	8.10	-23.50
CN1C=C(CCC[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=N1	REAL300018286645	0	39	0.0	-36.76	331.18	8.43	-28.33
CN1CCN(C2=NC=C(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)C=N2)CC1	REAL300018286646	0	47	-1.0	-48.79	388.68	6.39	-42.40
C[NH+]1CCN(C2=NC=C(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)C=N2)CC1	REAL300018286646	1	48	0.0	-67.71	392.84	8.81	-58.90
O=C([O-])C([NH2+]C1CC=C(C2=CC=C(Cl)C=C2)CC1)C1=CC(F)=CC=C1F	REAL300018286647	0	44	0.0	-35.37	374.53	12.55	-22.82
O=C([O-])C(NCC1=C(C2CC2)N(C2=CC=CC=C2)N=N1)C1=CC(F)=CC=C1F	REAL300018286648	0	45	-1.0	-48.97	384.03	9.57	-39.40
CN1C2=CC=C(C(F)(F)F)C=C2N=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286649	0	41	-1.0	-56.30	370.66	9.45	-46.85
CC1CCC2=C(C1)SC(CNC(C(=O)[O-])C1=CC(F)=CC=C1F)=N2	REAL300018286650	0	41	-1.0	-50.41	355.92	8.50	-41.91
CCC1=CN=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)S1	REAL300018286651	0	34	-1.0	-53.87	314.94	6.77	-47.10
O=C([O-])C([NH2+]C1CCC2COCCC2C1)C1=CC(F)=CC=C1F	REAL300018286652	0	44	0.0	-30.58	329.23	8.60	-21.98
CC1(C)CC2(CC([NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)C2)CO1	REAL300018286653	0	44	0.0	-34.01	342.54	8.41	-25.60
CC1CC2(CC([NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)C2)CO1	REAL300018286654	0	41	0.0	-33.82	329.47	7.83	-25.99
O=C([O-])C([NH2+]C1CCOC2=CC=CC=C2C1)C1=CC(F)=CC=C1F	REAL300018286655	0	41	0.0	-33.78	329.17	9.27	-24.51
O=C([O-])C([NH2+]C1CCCC2=C(C=CS2)C1)C1=CC(F)=CC=C1F	REAL300018286656	0	40	0.0	-36.87	329.79	10.29	-26.58
CN1C=NC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)=C21	REAL300018286657	0	39	0.0	-32.94	322.99	10.29	-22.65
CN1C=NC2=CC=CC(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)=C21	REAL300018286657	1	38	-1.0	-52.44	324.13	9.36	-43.08
COC1=CC=C(C)C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286658	0	40	0.0	-28.98	324.76	8.87	-20.11
COC1=CC=C(C)C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286658	1	39	-1.0	-55.14	332.02	7.91	-47.23
O=C([O-])C(NCC1=NOC(C2CCC2)=C1)C1=CC(F)=CC=C1F	REAL300018286659	0	38	-1.0	-45.69	330.39	8.40	-37.29
CC1(C2=CC(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)=NO2)CC1	REAL300018286660	0	38	-1.0	-45.99	332.81	8.30	-37.69
CCC1=CC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286661	0	39	0.0	-29.25	320.23	10.40	-18.85
CCC1=CC=CC=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286661	1	38	-1.0	-50.87	319.23	9.35	-41.52
CC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286662	0	36	0.0	-33.91	313.17	9.82	-24.09
CC1=CC(F)=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286662	1	35	-1.0	-47.49	313.13	8.84	-38.65
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C(C)=C1C	REAL300018286663	0	42	0.0	-28.91	334.14	10.75	-18.16
CC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C(C)=C1C	REAL300018286663	1	41	-1.0	-51.72	335.22	9.79	-41.93
O=C([O-])C(NCC1=CN=C2CCCCCN12)C1=CC(F)=CC=C1F	REAL300018286664	0	42	-1.0	-48.99	341.31	8.55	-40.44
COC1=CC=C2SC(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)=CC2=C1	REAL300018286665	0	39	-1.0	-48.36	353.51	8.97	-39.39
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NO1)C1=CC(F)=CC=C1F	REAL300018286666	0	38	-1.0	-47.95	341.72	9.21	-38.74
CCN1CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)=CC=C21	REAL300018286667	0	45	0.0	-31.86	363.45	9.72	-22.14
CCN1CCC2=CC(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)=CC=C21	REAL300018286667	1	44	-1.0	-46.59	360.89	8.50	-38.09
CC1(C)CC2(CO1)CCC([NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F)CC2	REAL300018286668	0	50	0.0	-33.43	371.89	9.34	-24.09
CSC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1Cl	REAL300018286669	0	37	0.0	-36.71	341.87	10.62	-26.09
CSC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1Cl	REAL300018286669	1	36	-1.0	-48.04	342.19	9.52	-38.52
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1C1CC1	REAL300018286670	0	43	0.0	-31.49	353.68	11.77	-19.72
CC1=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1C1CC1	REAL300018286670	1	42	-1.0	-47.76	353.49	10.70	-37.06
COC1=CC=CC2=C1CCCC([NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F)C2	REAL300018286671	0	47	0.0	-37.83	365.89	10.49	-27.34
CCOC1=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=N1	REAL300018286672	0	38	-1.0	-51.47	334.44	5.71	-45.76
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=N1	REAL300018286672	1	39	0.0	-36.01	333.09	6.73	-29.28
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1C1CC1	REAL300018286673	0	43	0.0	-31.05	353.10	11.78	-19.27
CC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1C1CC1	REAL300018286673	1	42	-1.0	-49.00	352.89	10.71	-38.29
CC1=NN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)C(C)=C2)C=C1	REAL300018286674	0	46	0.0	-34.01	380.26	11.36	-22.65
CC1=NN(C2=CC=C(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)C(C)=C2)C=C1	REAL300018286674	1	45	-1.0	-51.32	380.78	10.46	-40.86
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)C(F)(F)F)C=C1)C1=CC(F)=CC=C1F	REAL300018286675	0	39	0.0	-33.42	355.79	10.91	-22.51
O=C([O-])C(NCC1=CC=C(C(F)(F)C(F)(F)F)C=C1)C1=CC(F)=CC=C1F	REAL300018286675	1	38	-1.0	-43.37	357.77	10.02	-33.35
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286676	0	43	0.0	-32.48	374.95	11.34	-21.14
CC1=CC(N2C=C(Cl)C=N2)=CC=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286676	1	42	-1.0	-48.83	376.03	10.38	-38.45
CC1=NN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)C=C2)C=C1Cl	REAL300018286677	0	43	0.0	-34.63	381.50	11.32	-23.31
CC1=NN(C2=CC=C(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)C=C2)C=C1Cl	REAL300018286677	1	42	-1.0	-46.41	383.37	10.37	-36.04
O=C([O-])C(NCC1=CN=C(C2CCOCC2)O1)C1=CC(F)=CC=C1F	REAL300018286678	0	42	-1.0	-45.59	357.51	4.61	-40.98
O=C([O-])C(NCC1=NOC(C2CC2)=C1)C1=CC(F)=CC=C1F	REAL300018286679	0	35	-1.0	-56.00	315.53	7.78	-48.22
CC1OC2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)C=C2C1C	REAL300018286680	0	44	0.0	-34.22	360.04	10.26	-23.96
CC1OC2=CC=C(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)C=C2C1C	REAL300018286680	1	43	-1.0	-46.63	358.65	9.26	-37.37
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1OC(F)F	REAL300018286681	0	40	0.0	-30.80	343.49	9.42	-21.38
CC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1OC(F)F	REAL300018286681	1	39	-1.0	-58.01	346.30	8.38	-49.63
CC(C)C1=CC=C(O)C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286682	0	43	0.0	-33.50	354.56	8.41	-25.09
CC1=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)NN=C1C(F)(F)F	REAL300018286683	0	35	-1.0	-43.99	325.23	5.99	-38.00
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)NN=C1C(F)(F)F	REAL300018286683	1	36	0.0	-33.98	322.33	6.89	-27.09
O=C([O-])C([NH2+]C1CCC2(CCC2)CC1)C1=CC(F)=CC=C1F	REAL300018286684	0	43	0.0	-30.34	326.99	9.93	-20.41
CC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1O	REAL300018286685	0	36	-1.0	-53.86	318.06	5.96	-47.90
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1O	REAL300018286685	1	37	0.0	-32.39	315.25	7.00	-25.39
O=C([O-])C(NCC1=NC(C2CC2)=CS1)C1=CC(F)=CC=C1F	REAL300018286686	0	35	-1.0	-45.47	321.95	7.34	-38.13
O=C([O-])C(NCC1=CN(CC2CC2)N=N1)C1=CC(F)=CC=C1F	REAL300018286687	0	38	-1.0	-47.32	334.76	7.05	-40.27
O=C([O-])C([NH2+]CC1=CC=C2CCOC2=C1)C1=CC(F)=CC=C1F	REAL300018286688	0	38	0.0	-35.22	319.99	8.93	-26.29
O=C([O-])C(NCC1=CC=C2CCOC2=C1)C1=CC(F)=CC=C1F	REAL300018286688	1	37	-1.0	-47.99	322.31	7.95	-40.04
O=C([O-])C(NCC1=NC2=C(CCCC2)N1)C1=CC(F)=CC=C1F	REAL300018286689	0	39	-1.0	-52.60	329.26	7.21	-45.39
O=C([O-])C([NH2+]CC1=CC=C2COCCC2=C1)C1=CC(F)=CC=C1F	REAL300018286690	0	41	0.0	-31.69	338.32	9.13	-22.56
O=C([O-])C(NCC1=CC=C2COCCC2=C1)C1=CC(F)=CC=C1F	REAL300018286690	1	40	-1.0	-47.33	340.02	8.22	-39.11
O=C([O-])C([NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1)C1=CC(F)=CC=C1F	REAL300018286691	0	41	0.0	-36.78	350.96	8.97	-27.81
O=C([O-])C(NCC1=CN=CC(C2=CC=CN=C2)=C1)C1=CC(F)=CC=C1F	REAL300018286691	1	40	-1.0	-48.22	350.60	7.98	-40.24
O=C([O-])C([NH2+]C1CC(COCC2=CC=CC=C2)C1)C1=CC(F)=CC=C1F	REAL300018286692	0	47	0.0	-38.93	384.09	10.88	-28.05
CSC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286693	0	37	0.0	-34.71	326.86	10.17	-24.54
CSC1=CC=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286693	1	36	-1.0	-50.79	327.18	9.08	-41.71
O=C([O-])C([NH2+]C1CCC2=CC(Cl)=CC=C2C1)C1=CC(F)=CC=C1F	REAL300018286694	0	40	0.0	-34.05	337.21	10.94	-23.11
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Br)C1)C1=CC(F)=CC=C1F	REAL300018286695	0	40	0.0	-31.82	342.86	11.26	-20.56
O=C([O-])C(NCC1=CC=C(CC2CC2)S1)C1=CC(F)=CC=C1F	REAL300018286696	0	39	-1.0	-47.15	351.67	10.33	-36.82
O=C([O-])C([NH2+]CC1=CC=C(OC2CC2)C=C1)C1=CC(F)=CC=C1F	REAL300018286697	0	41	0.0	-33.09	345.13	10.01	-23.08
O=C([O-])C(NCC1=CC=C(OC2CC2)C=C1)C1=CC(F)=CC=C1F	REAL300018286697	1	40	-1.0	-46.52	345.78	9.06	-37.46
O=C([O-])C(NCC1=CC=C(OC(F)(F)F)C=C1F)C1=CC(F)=CC=C1F	REAL300018286698	0	36	-1.0	-53.70	338.63	7.87	-45.83
O=C([O-])C([NH2+]CC1=CC=C(OC(F)(F)F)C=C1F)C1=CC(F)=CC=C1F	REAL300018286698	1	37	0.0	-36.93	337.13	8.95	-27.98
O=C([O-])C([NH2+]CC1=CC=CC(C(F)(F)C(F)(F)F)=C1)C1=CC(F)=CC=C1F	REAL300018286699	0	39	0.0	-36.52	357.85	11.03	-25.49
O=C([O-])C(NCC1=CC=CC(C(F)(F)C(F)(F)F)=C1)C1=CC(F)=CC=C1F	REAL300018286699	1	38	-1.0	-46.08	356.70	9.95	-36.13
CC1=NC=CN1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C(C)=C1	REAL300018286700	0	46	0.0	-36.59	381.86	12.12	-24.47
CC1=NC=CN1C1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C(C)=C1	REAL300018286700	1	45	-1.0	-49.69	380.20	11.15	-38.54
CC1=C(C)N(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)C=C2)C=N1	REAL300018286701	0	46	0.0	-38.49	384.40	12.72	-25.77
CC1=C(C)N(C2=CC=C(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)C=C2)C=N1	REAL300018286701	1	45	-1.0	-46.16	382.97	11.70	-34.46
O=C([O-])C([NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1)C1=CC(F)=CC=C1F	REAL300018286702	0	47	0.0	-31.08	379.10	13.12	-17.96
O=C([O-])C(NCC1=CC=C(C2CC2)C(C2CC2)=C1)C1=CC(F)=CC=C1F	REAL300018286702	1	46	-1.0	-47.71	381.42	12.12	-35.59
C[NH+](C)CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286703	0	48	1.0	-69.14	387.49	11.90	-57.24
C[NH+](C)CCC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286703	1	47	0.0	-76.41	387.80	10.80	-65.61
CC1=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)OC2=CC=C(F)C=C12	REAL300018286704	0	38	-1.0	-47.44	341.15	9.30	-38.14
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286705	0	39	0.0	-29.19	336.07	11.16	-18.03
CN1N=C(C2=CC=CC=C2)C=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286706	0	42	-1.0	-47.78	365.63	9.19	-38.59
CCCN1C=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=N1	REAL300018286707	0	38	-1.0	-54.38	332.37	7.42	-46.96
CC(C)N1C=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=N1	REAL300018286708	0	38	-1.0	-49.76	328.33	7.26	-42.50
CC(C)(C)C1=CN=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286709	0	43	-1.0	-45.04	356.64	8.65	-36.39
CC(C)(C)C1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286709	1	44	0.0	-31.48	355.54	9.59	-21.89
O=C([O-])C(NCC1=NN(CC(F)(F)F)C=C1)C1=CC(F)=CC=C1F	REAL300018286710	0	35	-1.0	-56.93	328.74	7.17	-49.76
CN1C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=NC2=C1CCCC2	REAL300018286711	0	42	-1.0	-59.23	348.02	8.78	-50.45
O=C([O-])C(NCC1=CC2=CC=CC=C2C=N1)C1=CC(F)=CC=C1F	REAL300018286712	0	37	-1.0	-51.27	327.73	8.57	-42.70
COC1=NC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1C	REAL300018286713	0	38	-1.0	-47.28	333.89	5.54	-41.74
O=C([O-])C(NCC1=CC=CC(C(F)F)=C1F)C1=CC(F)=CC=C1F	REAL300018286714	0	35	-1.0	-59.31	325.16	9.08	-50.23
O=C([O-])C([NH2+]CC1=CC=CC(C(F)F)=C1F)C1=CC(F)=CC=C1F	REAL300018286714	1	36	0.0	-28.56	320.43	9.90	-18.66
O=C([O-])C([NH2+]CC1=CC=CC2=C1COCC2)C1=CC(F)=CC=C1F	REAL300018286715	0	41	0.0	-32.16	328.39	9.02	-23.14
O=C([O-])C(NCC1=CC=CC2=C1COCC2)C1=CC(F)=CC=C1F	REAL300018286715	1	40	-1.0	-48.75	331.97	8.14	-40.61
CCOC1=CC=C(Cl)C=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286716	0	39	-1.0	-49.01	353.48	8.86	-40.15
CCOC1=CC=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286716	1	40	0.0	-28.61	352.07	9.88	-18.73
O=C([O-])C(NCC1=CC2=C(CCCC2)O1)C1=CC(F)=CC=C1F	REAL300018286717	0	39	-1.0	-49.41	330.74	8.91	-40.50
CCC(C)N1N=CC=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286718	0	41	-1.0	-48.13	348.28	7.83	-40.30
O=C([O-])C(NCC1=CN(C2CCCCC2)N=C1)C1=CC(F)=CC=C1F	REAL300018286719	0	45	-1.0	-51.45	370.15	9.12	-42.33
O=C([O-])C([NH2+]CC1=CN(C2CCCCC2)N=C1)C1=CC(F)=CC=C1F	REAL300018286719	1	46	0.0	-33.99	369.24	10.09	-23.90
O=C([O-])C([NH2+]C1CC2CCCCC2C1)C1=CC(F)=CC=C1F	REAL300018286720	0	43	0.0	-30.03	329.59	10.22	-19.81
COC1=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=CC=C1C(C)(C)C	REAL300018286721	0	48	-1.0	-50.35	380.44	9.87	-40.48
COC1=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=CC=C1C(C)(C)C	REAL300018286721	1	49	0.0	-27.17	379.76	10.84	-16.33
CN1C=C(Br)N=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286722	0	32	-1.0	-43.65	306.59	7.00	-36.65
COC1=CC(C)=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=N1	REAL300018286723	0	38	-1.0	-49.40	327.96	5.39	-44.01
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=N1	REAL300018286723	1	39	0.0	-32.63	326.86	6.36	-26.27
O=C([O-])C(NCC1=NC2=CC=CC=C2S1)C1=CC(F)=CC=C1F	REAL300018286724	0	34	-1.0	-52.18	318.24	7.60	-44.58
COC1=CC=CC(C2CC([NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)C2)=C1	REAL300018286725	0	44	0.0	-36.35	358.87	10.12	-26.23
CC1=NOC(C2CC([NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)C2)=N1	REAL300018286726	0	38	0.0	-40.74	319.38	6.37	-34.37
O=C([O-])C([NH2+]C1CC(C2CCOCC2)C1)C1=CC(F)=CC=C1F	REAL300018286727	0	44	0.0	-34.12	347.39	8.89	-25.23
CCCN1C=NC=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286728	0	38	-1.0	-46.03	327.65	9.05	-36.98
O=C([O-])C([NH2+]CC=CC1=CC=C2OCOC2=C1)C1=CC(F)=CC=C1F	REAL300018286729	0	40	0.0	-36.94	341.70	8.98	-27.96
O=C([O-])C(NCC=CC1=CC=C2OCOC2=C1)C1=CC(F)=CC=C1F	REAL300018286729	1	39	-1.0	-46.32	342.35	8.05	-38.27
O=C([O-])C([NH2+]CC1=CC=C(CC2CCC2)C=C1)C1=CC(F)=CC=C1F	REAL300018286730	0	46	0.0	-30.81	375.29	12.60	-18.21
O=C([O-])C(NCC1=CC=C(CC2CCC2)C=C1)C1=CC(F)=CC=C1F	REAL300018286730	1	45	-1.0	-51.24	378.09	11.59	-39.65
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C(C)=C1	REAL300018286731	0	46	0.0	-36.85	359.84	9.90	-26.95
CCC1=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=NN1CC	REAL300018286732	0	41	-1.0	-48.20	349.14	8.07	-40.13
CCC1=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=NN1CC	REAL300018286732	1	42	0.0	-32.82	346.03	9.02	-23.80
CC1=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C(C(F)(F)F)=CO1	REAL300018286733	0	35	-1.0	-50.10	324.89	7.88	-42.22
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C(C(F)(F)F)=CO1	REAL300018286733	1	36	0.0	-26.01	324.44	8.87	-17.14
CC(F)(F)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286734	0	39	0.0	-34.34	337.35	10.62	-23.72
CC(F)(F)C1=CC=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286734	1	38	-1.0	-48.58	338.70	9.59	-38.99
O=C([O-])C(NCC1=CC=C(C2=CSC=C2)N=C1)C1=CC(F)=CC=C1F	REAL300018286735	0	38	-1.0	-48.93	349.64	8.90	-40.03
O=C([O-])C([NH2+]CC1=CC=C(C2=CSC=C2)N=C1)C1=CC(F)=CC=C1F	REAL300018286735	1	39	0.0	-33.24	348.28	9.86	-23.38
COC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C(C)=C1	REAL300018286736	0	49	0.0	-34.30	383.08	10.71	-23.59
O=C([O-])C([NH2+]C1CC2CCCCCC2C1)C1=CC(F)=CC=C1F	REAL300018286737	0	46	0.0	-30.37	337.95	10.53	-19.84
CC1CCC([NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)CC2=CC=CC=C21	REAL300018286738	0	46	0.0	-35.90	352.48	11.48	-24.42
O=C([O-])C([NH2+]CC1=CC=C(C2=CSC=C2)C=C1)C1=CC(F)=CC=C1F	REAL300018286739	0	40	0.0	-33.40	352.21	11.58	-21.82
O=C([O-])C(NCC1=CC=C(C2=CSC=C2)C=C1)C1=CC(F)=CC=C1F	REAL300018286739	1	39	-1.0	-46.22	350.83	10.51	-35.71
CCOC1=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=CC=C1O	REAL300018286740	0	50	0.0	-37.74	405.62	9.29	-28.45
O=C([O-])C([NH2+]CC1=CC=CC2=CC(Cl)=CC=C21)C1=CC(F)=CC=C1F	REAL300018286741	0	39	0.0	-30.81	344.38	11.75	-19.06
O=C([O-])C(NCC1=CC=CC2=CC(Cl)=CC=C21)C1=CC(F)=CC=C1F	REAL300018286741	1	38	-1.0	-48.81	343.41	10.71	-38.10
COC1=CC=CC(OC2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)C=C2)=C1	REAL300018286742	0	48	0.0	-36.31	402.78	11.18	-25.13
COC1=CC=CC(OC2=CC=C(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)C=C2)=C1	REAL300018286742	1	47	-1.0	-51.35	405.18	10.22	-41.13
COC1=CC=CC=C1OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286743	0	48	0.0	-37.76	403.08	11.86	-25.90
COC1=CC=CC=C1OC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286743	1	47	-1.0	-49.14	405.49	10.92	-38.22
O=C([O-])C([NH2+]CC1=CC=CC(SC(F)(F)F)=C1)C1=CC(F)=CC=C1F	REAL300018286744	0	37	0.0	-34.31	340.54	10.55	-23.76
O=C([O-])C(NCC1=CC=CC(SC(F)(F)F)=C1)C1=CC(F)=CC=C1F	REAL300018286744	1	36	-1.0	-45.72	341.89	9.53	-36.19
O=C([O-])C([NH2+]CC1=CC=C2CCOCC2=C1)C1=CC(F)=CC=C1F	REAL300018286745	0	41	0.0	-32.31	338.32	9.13	-23.18
O=C([O-])C(NCC1=CC=C2CCOCC2=C1)C1=CC(F)=CC=C1F	REAL300018286745	1	40	-1.0	-47.84	340.29	8.23	-39.61
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)SC2=CC(F)=CC=C12	REAL300018286746	0	39	0.0	-33.43	345.13	11.17	-22.26
O=C([O-])C(NCC1=CC(C2=CC=NC=C2)=NN1)C1=CC(F)=CC=C1F	REAL300018286747	0	38	-1.0	-45.11	341.09	6.25	-38.86
O=C([O-])C([NH2+]CC1=CC(C2=CC=NC=C2)=NN1)C1=CC(F)=CC=C1F	REAL300018286747	1	39	0.0	-36.01	339.21	7.20	-28.81
O=C([O-])C([NH2+]CC=CC1=CC=NC=C1)C1=CC(F)=CC=C1F	REAL300018286748	0	36	0.0	-38.17	312.73	8.68	-29.49
O=C([O-])C(NCC=CC1=CC=NC=C1)C1=CC(F)=CC=C1F	REAL300018286748	1	35	-1.0	-46.29	312.54	7.64	-38.65
CCC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)N=C1	REAL300018286749	0	37	-1.0	-47.08	323.12	7.74	-39.34
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1OCCO	REAL300018286750	0	45	0.0	-37.87	376.12	6.13	-31.74
COC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1OCCO	REAL300018286750	1	44	-1.0	-54.56	377.47	5.11	-49.45
O=C([O-])C([NH2+]CC1=CC2=CN=CC=C2C=C1)C1=CC(F)=CC=C1F	REAL300018286751	0	38	0.0	-36.16	327.64	9.62	-26.54
O=C([O-])C(NCC1=CC2=CN=CC=C2C=C1)C1=CC(F)=CC=C1F	REAL300018286751	1	37	-1.0	-47.11	327.32	8.61	-38.50
CC1=CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)=C2O1	REAL300018286752	0	39	0.0	-27.90	333.83	10.19	-17.71
CC1=CC2=CC=CC(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)=C2O1	REAL300018286752	1	38	-1.0	-53.21	334.72	9.22	-43.99
O=C([O-])C(NCC1=CC=C(C(F)(F)F)C=C1F)C1=CC(F)=CC=C1F	REAL300018286753	0	35	-1.0	-46.43	331.27	9.09	-37.34
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)F)C=C1F)C1=CC(F)=CC=C1F	REAL300018286753	1	36	0.0	-29.92	330.99	10.13	-19.79
CC(C)OC1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1F	REAL300018286754	0	42	-1.0	-47.54	361.01	9.00	-38.54
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1F	REAL300018286754	1	43	0.0	-38.41	362.17	10.08	-28.33
CC1=NN(C2CCCC2)C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1	REAL300018286755	0	45	-1.0	-47.40	372.98	9.13	-38.27
O=C([O-])C(NCC1=CC=NN1CC(F)F)C1=CC(F)=CC=C1F	REAL300018286756	0	35	-1.0	-43.39	317.36	6.89	-36.50
O=C([O-])C([NH2+]CC1=CC=NN1CC(F)F)C1=CC(F)=CC=C1F	REAL300018286756	1	36	0.0	-35.36	322.04	7.84	-27.52
O=C([O-])C([NH2+]CC1=CC2=C[NH+]=CC=C2N1)C1=CC(F)=CC=C1F	REAL300018286757	0	37	1.0	-68.87	314.63	7.70	-61.17
O=C([O-])C(NCC1=CC2=C[NH+]=CC=C2N1)C1=CC(F)=CC=C1F	REAL300018286757	1	36	0.0	-60.84	315.54	6.73	-54.11
O=C([O-])C(NCC1=CN(C2=CC=CC(F)=C2)N=C1)C1=CC(F)=CC=C1F	REAL300018286758	0	39	-1.0	-50.31	350.73	9.35	-40.96
O=C([O-])C([NH2+]CC1=CN(C2=CC=CC(F)=C2)N=C1)C1=CC(F)=CC=C1F	REAL300018286758	1	40	0.0	-36.44	351.91	10.43	-26.01
O=C([O-])C(NCC1=NN(C2CCC2)C=C1)C1=CC(F)=CC=C1F	REAL300018286759	0	39	-1.0	-50.35	334.80	7.83	-42.52
O=C([O-])C(NCC1=NN(CC(F)F)C=C1)C1=CC(F)=CC=C1F	REAL300018286760	0	35	-1.0	-51.52	321.48	7.05	-44.47
O=C([O-])C(NCC1=NN(C2CC2(F)F)C=C1)C1=CC(F)=CC=C1F	REAL300018286761	0	36	-1.0	-58.76	332.38	7.54	-51.22
O=C([O-])C([NH2+]C1CC2CCCC(C2)C1)C1=CC(F)=CC=C1F	REAL300018286762	0	43	0.0	-33.68	318.99	9.91	-23.77
O=C([O-])C(NCC1=NN(C2CCCC2)C=C1)C1=CC(F)=CC=C1F	REAL300018286763	0	42	-1.0	-53.22	352.10	8.48	-44.74
O=C([O-])C([NH2+]CC1=C2OC=CC2=C(F)C=C1)C1=CC(F)=CC=C1F	REAL300018286764	0	36	0.0	-31.22	320.44	9.50	-21.72
O=C([O-])C(NCC1=C2OC=CC2=C(F)C=C1)C1=CC(F)=CC=C1F	REAL300018286764	1	35	-1.0	-50.62	320.72	8.46	-42.16
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC(Cl)=C1)C1=CC(F)=CC=C1F	REAL300018286765	0	36	0.0	-30.44	330.74	9.94	-20.50
O=C([O-])C(NCC1=C2OC=CC2=CC(Cl)=C1)C1=CC(F)=CC=C1F	REAL300018286765	1	35	-1.0	-48.78	330.53	8.92	-39.86
COC1=CC=CC(CN2CCC([NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)CC2)=C1	REAL300018286766	0	52	0.0	-32.96	405.26	8.69	-24.27
COC1=CC=CC(C[NH+]2CCC(NC(C(=O)[O-])C3=CC(F)=CC=C3F)CC2)=C1	REAL300018286766	1	52	0.0	-63.34	412.64	10.32	-53.02
O=C([O-])C([NH2+]CC=CC1=CC=CC=C1)C1=CC(F)=CC=C1F	REAL300018286767	0	37	0.0	-32.40	315.62	10.33	-22.07
O=C([O-])C(NCC=CC1=CC=CC=C1)C1=CC(F)=CC=C1F	REAL300018286767	1	36	-1.0	-46.79	317.62	9.46	-37.33
COC1=CC=C2SC(CNC(C(=O)[O-])C3=CC(F)=CC=C3F)=NC2=C1	REAL300018286768	0	38	-1.0	-57.97	346.50	6.83	-51.14
O=C([O-])C(NCC1=CN=C2C=C(Br)C=CN12)C1=CC(F)=CC=C1F	REAL300018286769	0	35	-1.0	-49.56	333.48	9.16	-40.40
O=C([O-])C([NH2+]CC1=CN=C2C=C(Br)C=CN12)C1=CC(F)=CC=C1F	REAL300018286769	1	36	0.0	-31.81	332.77	10.09	-21.72
CN1N=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1C1=CC=CO1	REAL300018286770	0	39	-1.0	-49.71	346.86	7.48	-42.23
O=C([O-])C([NH2+]CC1=CC=C(C2CCCCC2)C=C1)C1=CC(F)=CC=C1F	REAL300018286771	0	49	0.0	-31.14	388.53	12.92	-18.22
O=C([O-])C(NCC1=CC=C(C2CCCCC2)C=C1)C1=CC(F)=CC=C1F	REAL300018286771	1	48	-1.0	-49.85	387.35	11.88	-37.97
CC1=NN(C2CCC2)C=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286772	0	42	-1.0	-47.19	355.95	8.43	-38.76
CC1=NN(C2CCC2)C=C1C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286772	1	43	0.0	-34.25	354.32	9.50	-24.75
COC1=CC=CC=C1C=CC[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286773	0	41	0.0	-36.78	343.56	9.75	-27.03
COC1=CC=CC=C1C=CCNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286773	1	40	-1.0	-54.78	344.73	8.77	-46.01
O=C([O-])C(NCC1=CC=C(C2=CC=CC=N2)N=C1)C1=CC(F)=CC=C1F	REAL300018286774	0	40	-1.0	-47.94	354.43	8.49	-39.45
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC=N2)N=C1)C1=CC(F)=CC=C1F	REAL300018286774	1	41	0.0	-36.36	355.86	9.46	-26.90
CN1N=C(C2=CC=CO2)C=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286775	0	39	-1.0	-46.22	349.77	7.34	-38.88
CC(C)(C)N1CCCC([NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C1	REAL300018286776	0	47	0.0	-28.77	348.45	7.47	-21.30
CC(C)(C)[N@@H+]1CCCC(NC(C(=O)[O-])C2=CC(F)=CC=C2F)C1	REAL300018286776	1	47	0.0	-56.27	349.63	8.70	-47.57
CC(C)(C)[N@H+]1CCCC(NC(C(=O)[O-])C2=CC(F)=CC=C2F)C1	REAL300018286776	1	47	0.0	-49.01	348.42	9.41	-39.60
O=C([O-])C([NH2+]CC1=CC=C(CC2=CC=CC=C2)C=C1)C1=CC(F)=CC=C1F	REAL300018286777	0	46	0.0	-32.68	386.97	13.55	-19.13
O=C([O-])C(NCC1=CC=C(CC2=CC=CC=C2)C=C1)C1=CC(F)=CC=C1F	REAL300018286777	1	45	-1.0	-52.59	389.77	12.53	-40.06
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=CC=N1)C1=CC(F)=CC=C1F	REAL300018286778	0	41	-1.0	-50.82	356.17	9.74	-41.08
CC1=CC=C(C2CCC([NH2+]C(C(=O)[O-])C3=CC(F)=CC=C3F)CC2)C=C1	REAL300018286779	0	49	0.0	-35.36	382.79	12.61	-22.75
O=C([O-])C([NH2+]CC1=CC=C(CF)C=C1)C1=CC(F)=CC=C1F	REAL300018286780	0	36	0.0	-32.68	312.56	9.86	-22.82
O=C([O-])C(NCC1=CC=C(CF)C=C1)C1=CC(F)=CC=C1F	REAL300018286780	1	35	-1.0	-50.35	313.50	8.89	-41.46
O=C([O-])C([NH2+]CC1=CC=C(OC(F)(F)F)C(Cl)=C1)C1=CC(F)=CC=C1F	REAL300018286781	0	37	0.0	-35.36	346.17	9.44	-25.92
O=C([O-])C(NCC1=CC=C(OC(F)(F)F)C(Cl)=C1)C1=CC(F)=CC=C1F	REAL300018286781	1	36	-1.0	-45.69	348.99	8.40	-37.29
O=C([O-])C([NH2+]CC1=CC=C2SC=CC2=C1)C1=CC(F)=CC=C1F	REAL300018286782	0	36	0.0	-32.42	321.52	10.41	-22.01
O=C([O-])C(NCC1=CC=C2SC=CC2=C1)C1=CC(F)=CC=C1F	REAL300018286782	1	35	-1.0	-50.21	323.89	9.44	-40.77
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1)C1=CC(F)=CC=C1F	REAL300018286783	0	42	0.0	-34.72	354.00	10.70	-24.02
O=C([O-])C(NCC1=CC=C(C2=CC=NC=C2)C=C1)C1=CC(F)=CC=C1F	REAL300018286783	1	41	-1.0	-51.46	356.14	9.80	-41.66
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286784	0	39	0.0	-33.21	320.14	8.12	-25.09
O=C([O-])C([NH2+]C1CC2CC=CCC2C1)C1=CC(F)=CC=C1F	REAL300018286785	0	41	0.0	-30.89	320.75	10.06	-20.83
CC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1C(F)(F)F	REAL300018286786	0	39	0.0	-36.36	331.56	10.74	-25.62
CC1=CC=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1C(F)(F)F	REAL300018286786	1	38	-1.0	-46.75	332.26	10.32	-36.43
C=CCN1C=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=N1	REAL300018286787	0	36	-1.0	-52.32	322.65	7.29	-45.03
C=CCN1C=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=N1	REAL300018286787	1	37	0.0	-36.65	323.82	8.32	-28.33
O=C([O-])C([NH2+]CC1=CC2=NNC=C2C=C1)C1=CC(F)=CC=C1F	REAL300018286788	0	36	0.0	-38.90	310.40	7.80	-31.10
O=C([O-])C(NCC1=CC2=NNC=C2C=C1)C1=CC(F)=CC=C1F	REAL300018286788	1	35	-1.0	-56.47	313.21	6.77	-49.70
CCC(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286789	0	45	0.0	-31.12	365.34	11.71	-19.41
CCC(C)C1=CC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=C1	REAL300018286789	1	44	-1.0	-50.18	363.99	10.69	-39.49
O=C([O-])C([NH2+]C1CCC2(C1)CCOCC2)C1=CC(F)=CC=C1F	REAL300018286790	0	44	0.0	-32.57	334.23	8.13	-24.44
CN1C(CC2=CC=CC=C2)=CN=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286791	0	45	-1.0	-53.32	385.19	10.65	-42.67
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCCC2)C1=CC(F)=CC=C1F	REAL300018286792	0	43	0.0	-28.74	336.82	11.38	-17.36
O=C([O-])C(NCC1=CC=CC2=C1CCCC2)C1=CC(F)=CC=C1F	REAL300018286792	1	42	-1.0	-47.34	340.51	10.49	-36.85
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286793	0	40	0.0	-35.57	347.17	11.02	-24.55
O=C([O-])C([NH2+]CC1=CC=C(N2C=CN=N2)C=C1)C1=CC(F)=CC=C1F	REAL300018286794	0	39	0.0	-39.70	339.04	9.03	-30.67
O=C([O-])C(NCC1=CC=C(N2C=CN=N2)C=C1)C1=CC(F)=CC=C1F	REAL300018286794	1	38	-1.0	-56.23	339.13	7.97	-48.26
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)C=CC2=CC=CC=C12	REAL300018286795	0	42	0.0	-30.84	340.10	11.77	-19.07
CC1=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)C=CC2=CC=CC=C12	REAL300018286795	1	41	-1.0	-47.44	344.54	11.03	-36.41
CC(C)C1=NN(C(C)(C)C)C=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286796	0	50	-1.0	-46.70	410.45	9.74	-36.96
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286796	1	51	0.0	-32.64	407.34	10.68	-21.96
COC1=C2C=CNC2=CC=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286797	0	40	-1.0	-54.98	347.28	7.56	-47.42
COC1=C2C=CNC2=CC=C1C[NH2+]C(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286797	1	41	0.0	-29.30	347.54	8.52	-20.78
O=C([O-])C([NH2+]CC1=CC=C(N2CCC(O)C2)C=C1)C1=CC(F)=CC=C1F	REAL300018286798	0	46	0.0	-32.92	371.76	6.10	-26.82
O=C([O-])C(NCC1=CC=C(N2CCC(O)C2)C=C1)C1=CC(F)=CC=C1F	REAL300018286798	1	45	-1.0	-52.56	374.36	5.07	-47.49
CCCN1N=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=C1C	REAL300018286799	0	41	-1.0	-54.07	350.77	7.89	-46.18
CCCN1N=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=C1C	REAL300018286799	1	42	0.0	-34.10	348.40	8.87	-25.23
CC1=CC(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)=CN=C1N1C=CC=N1	REAL300018286800	0	41	-1.0	-47.88	358.03	9.42	-38.46
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC(F)=CC=C2F)=CN=C1N1C=CC=N1	REAL300018286800	1	42	0.0	-37.37	355.70	10.41	-26.96
O=C([O-])C([NH2+]C1CCC1CC1=CC=CC=C1)C1=CC(F)=CC=C1F	REAL300018286801	0	43	0.0	-34.05	351.00	11.62	-22.43
CCCN1N=C(C)C=C1CNC(C(=O)[O-])C1=CC(F)=CC=C1F	REAL300018286802	0	41	-1.0	-46.64	351.51	7.85	-38.79
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC(F)=CC=C2F)O1	REAL300018286803	0	40	-1.0	-46.01	345.78	5.64	-40.37
CC(NCC1=CN(C2=CC=C(F)C(Cl)=C2)N=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286804	0	41	-1.0	-44.34	356.85	8.54	-35.80
CC([NH2+]CC1=CC(Cl)=CC2=C1OCC2)(C(=O)[O-])C1=CC=CC=C1	REAL300018286805	0	41	0.0	-31.44	336.25	9.63	-21.81
CC(NCC1=CC(Cl)=CC2=C1OCC2)(C(=O)[O-])C1=CC=CC=C1	REAL300018286805	1	40	-1.0	-49.93	333.86	8.48	-41.45
COC1=CC=C(OC2=CC=C(C[NH2+]C(C)(C(=O)[O-])C3=CC=CC=C3)C=C2)C=C1	REAL300018286806	0	51	0.0	-35.28	402.54	11.39	-23.89
CC(NCC1=CN(CC2=CC=CN=C2)N=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286807	0	43	-1.0	-49.46	354.36	6.71	-42.75
CC(NCC1=CN(C2=CC=C(Cl)C(Cl)=C2)N=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286808	0	41	-1.0	-43.95	366.17	8.95	-35.00
CC(C)C1=CN=C(CNC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018286809	0	40	-1.0	-48.60	329.92	7.49	-41.11
CC([NH2+]CC1=CC=C(OCC(F)(F)F)C(F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286810	0	43	0.0	-42.47	361.16	10.02	-32.45
CC([NH2+]CC=CC1=CC=C(F)C=C1F)(C(=O)[O-])C1=CC=CC=C1	REAL300018286811	0	40	0.0	-39.56	326.72	10.69	-28.87
CC(NCC1=C(Br)C=CS1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286812	0	32	-1.0	-43.57	291.01	7.78	-35.79
CC([NH2+]CC1=CC(Br)=CC2=C1OCC2)(C(=O)[O-])C1=CC=CC=C1	REAL300018286813	0	41	0.0	-31.82	341.01	9.72	-22.10
CC(C)C1=CC=C(CC[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018286814	0	48	0.0	-35.64	365.49	11.98	-23.66
CC1=CN2C=C(CNC(C)(C(=O)[O-])C3=CC=CC=C3)N=C2C=C1	REAL300018286815	0	41	-1.0	-52.77	329.85	9.33	-43.44
CC(NCC1=CN=C(C2=CC=C(Cl)C=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286816	0	41	-1.0	-46.17	363.25	9.70	-36.47
CC([NH2+]CC1=CN=C(C2=CC=C(Cl)C=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286816	1	42	0.0	-31.21	365.51	10.82	-20.39
CC([NH2+]CC1=CC=C2C(=C1)CCN2CC1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286817	0	55	0.0	-32.91	420.85	12.78	-20.13
CN(C)CC1=CN=C(CNC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018286818	0	42	-1.0	-48.26	343.23	4.85	-43.41
C[NH+](C)CC1=CN=C(CNC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018286818	1	43	0.0	-72.67	345.77	7.32	-65.35
CC([NH2+]CCC1=CC=C(Cl)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286819	0	39	0.0	-37.87	321.99	10.57	-27.30
CC([NH2+]CC1=CN(C2=CC=C(C(F)(F)F)C=C2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286820	0	46	0.0	-38.64	381.61	11.47	-27.17
CN(C)CC1=CC(CNC(C)(C(=O)[O-])C2=CC=CC=C2)=NO1	REAL300018286821	0	42	-1.0	-53.39	333.62	5.13	-48.26
C[NH+](C)CC1=CC(CNC(C)(C(=O)[O-])C2=CC=CC=C2)=NO1	REAL300018286821	1	43	0.0	-76.90	337.07	7.67	-69.23
CC1=CC=CC=C1N1C=C(CNC(C)(C(=O)[O-])C2=CC=CC=C2)N=N1	REAL300018286822	0	44	-1.0	-57.57	355.52	8.88	-48.69
COCCOCC1=CC=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018286823	0	50	0.0	-33.89	394.30	9.24	-24.65
CC([NH2+]CC1=CC=C(C2CCCC2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286824	0	49	0.0	-30.89	367.43	12.45	-18.44
COC1=CC=C(F)C=C1C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286825	0	40	0.0	-31.18	318.44	8.68	-22.50
COC1=CC=C(F)C=C1CNC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286825	1	39	-1.0	-47.67	316.09	7.58	-40.09
CC([NH2+]CC1=CN(CC(F)F)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286826	0	39	0.0	-37.96	321.35	8.21	-29.75
CC([NH2+]CC1=CC=C(C2CCC2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286827	0	46	0.0	-30.99	349.65	11.85	-19.14
CC1=C(CNC(C)(C(=O)[O-])C2=CC=CC=C2)N2C(C3CC3)=CSC2=N1	REAL300018286828	0	45	-1.0	-51.34	365.19	10.24	-41.10
CC1=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)N2C(C3CC3)=CSC2=N1	REAL300018286828	1	46	0.0	-30.28	366.49	11.30	-18.98
CC(NCC1=CC=NN1C1CCCC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286829	0	45	-1.0	-44.94	346.00	8.60	-36.34
CC1=NN(C2=CC=CC(F)=C2)C=C1C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286830	0	46	0.0	-33.25	366.52	11.06	-22.19
CC1=CC(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)=CC=C1C(F)(F)F	REAL300018286831	0	42	0.0	-33.43	338.29	10.80	-22.63
CC(NCC1=CN=NN1C1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286832	0	41	-1.0	-42.54	326.14	8.42	-34.12
CC([NH2+]CC1=CC=C(OC2=CC=C(F)C=C2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286833	0	46	0.0	-37.24	376.89	9.67	-27.57
CC([NH2+]CC1=CC=C2OCCOC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286834	0	42	0.0	-36.22	328.57	8.41	-27.81
CC([NH2+]CC1=CC=CC(Br)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286835	0	36	0.0	-34.30	305.30	9.87	-24.43
COC1=CC=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=C1OC	REAL300018286836	0	44	0.0	-35.73	342.75	8.45	-27.28
CC([NH2+]CC1=CC=CC=C1C(F)(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018286837	0	39	0.0	-36.04	312.72	10.33	-25.71
CCOC1=CC=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=C1OC	REAL300018286838	0	47	0.0	-35.61	364.61	9.37	-26.24
CC(NCC1=CC=C(C2=CC=C(F)C=C2)O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286839	0	42	-1.0	-51.13	348.14	10.12	-41.01
CC([NH2+]CC1=CC(Br)=CS1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286840	0	33	0.0	-30.96	295.76	8.98	-21.98
CC(NCC1=CSC(C2=CC=C(F)C=C2)=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286841	0	41	-1.0	-50.13	352.63	9.02	-41.11
CC1=NN(C)C(Cl)=C1C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286842	0	39	0.0	-27.81	321.27	7.88	-19.93
CC1=NN(C)C(Cl)=C1CNC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286842	1	38	-1.0	-44.45	319.53	6.81	-37.64
CC([NH2+]CC1=CC=C(N2C=CC=N2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286843	0	43	0.0	-38.28	342.11	10.48	-27.80
COC1=NC2=CC=CC=C2C=C1C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286844	0	45	0.0	-28.04	355.12	8.26	-19.78
COC1=NC2=CC=CC=C2C=C1CNC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286844	1	44	-1.0	-47.86	353.68	7.06	-40.80
CC([NH2+]CC1=CC(C(F)(F)F)=CC=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018286845	0	39	0.0	-28.27	335.03	10.76	-17.51
CC(NCC1=CC(C(F)(F)F)=CC=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018286845	1	38	-1.0	-44.41	334.50	9.61	-34.80
CC([NH2+]CC1=CC=C(F)C(Cl)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286846	0	36	0.0	-36.69	306.60	9.81	-26.88
CC([NH2+]CC1=CC=C(F)C(C(F)(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286847	0	39	0.0	-33.66	328.19	10.33	-23.33
CC([NH2+]CC1=CC(Cl)=CC=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018286848	0	36	0.0	-29.44	310.99	10.17	-19.27
CC(NCC1=CC(Cl)=CC=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018286848	1	35	-1.0	-43.33	309.28	9.06	-34.27
CC([NH2+]CC1=CC=C(F)C=C1C(F)(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018286849	0	39	0.0	-34.32	314.91	10.17	-24.15
CC([NH2+]CC1=CC(F)=CC(C(F)(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286850	0	39	0.0	-33.70	329.15	10.31	-23.39
CC([NH2+]CC1=CC(F)=CC=C1Br)(C(=O)[O-])C1=CC=CC=C1	REAL300018286851	0	36	0.0	-28.80	303.65	9.80	-19.00
CC(NCC1=CC(F)=CC=C1Br)(C(=O)[O-])C1=CC=CC=C1	REAL300018286851	1	35	-1.0	-42.32	301.23	8.68	-33.64
CC([NH2+]CC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286852	0	42	0.0	-34.49	361.66	11.29	-23.20
CC([NH2+]CC1=CC(Cl)=CC=C1F)(C(=O)[O-])C1=CC=CC=C1	REAL300018286853	0	36	0.0	-32.72	306.24	9.80	-22.92
CC(NCC1=CC(Cl)=CC=C1F)(C(=O)[O-])C1=CC=CC=C1	REAL300018286853	1	35	-1.0	-47.05	303.65	8.69	-38.36
CC([NH2+]CC1=CC=CC(C2=CC=CC=N2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286854	0	45	0.0	-38.36	355.67	11.14	-27.22
CC1=NN(C(C)(C)C)C(C)=C1C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286855	0	51	0.0	-29.25	375.76	9.75	-19.50
CC1=CC=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C(Br)=C1	REAL300018286856	0	39	0.0	-29.67	318.66	10.40	-19.27
CC1=CC=C(CNC(C)(C(=O)[O-])C2=CC=CC=C2)C(Br)=C1	REAL300018286856	1	38	-1.0	-46.96	318.37	9.26	-37.70
CC([NH2+]CC1=NC=CC=C1C(F)(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018286857	0	38	0.0	-30.05	304.44	8.25	-21.80
CC(NCC1=NC=CC=C1C(F)(F)F)(C(=O)[O-])C1=CC=CC=C1	REAL300018286857	1	37	-1.0	-50.93	302.98	7.25	-43.68
COC1=CC=C2OC(CNC(C)(C(=O)[O-])C3=CC=CC=C3)=CC2=C1	REAL300018286858	0	42	-1.0	-48.71	338.73	7.96	-40.75
COC1=CC=C2OC(C[NH2+]C(C)(C(=O)[O-])C3=CC=CC=C3)=CC2=C1	REAL300018286858	1	43	0.0	-36.29	341.39	9.06	-27.23
CC1=C(CNC(C)(C(=O)[O-])C2=CC=CC=C2)C2=CC=CC=C2O1	REAL300018286859	0	41	-1.0	-52.54	330.42	9.32	-43.22
CC1=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C2=CC=CC=C2O1	REAL300018286859	1	42	0.0	-28.59	330.02	10.34	-18.25
CC1=CC=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=C1Br	REAL300018286860	0	39	0.0	-30.10	323.50	10.44	-19.66
CC1=CN2C(C[NH2+]C(C)(C(=O)[O-])C3=CC=CC=C3)=CN=C2C=C1	REAL300018286861	0	42	0.0	-34.97	332.13	10.35	-24.62
CC(NCC1=CN=C2C=CSC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286862	0	37	-1.0	-45.77	313.23	7.64	-38.13
CC([NH2+]CC1=CN=C2C=CSC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286862	1	38	0.0	-33.52	315.63	8.75	-24.77
CN1C2=CC(Cl)=CC=C2N=C1CNC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286863	0	41	-1.0	-42.81	344.62	9.03	-33.78
CC1=CC(Cl)=CC(C)=C1C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286864	0	42	0.0	-28.75	332.04	10.72	-18.03
CC([NH2+]CC1=CC=C(OC(F)F)C(F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286865	0	40	0.0	-37.15	329.49	8.90	-28.25
CC1=NN2C(=NC(C)=C2CNC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018286866	0	40	-1.0	-56.07	335.84	7.35	-48.72
CC([NH2+]CC1=CC=CC(OCC2=CC=C(F)C=C2)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286867	0	50	0.0	-32.66	401.57	12.62	-20.04
CN1C2=CC=C(Cl)C=C2N=C1CNC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286868	0	41	-1.0	-54.28	345.54	9.06	-45.22
CC(C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1)C1=CC=CC(Br)=C1	REAL300018286869	0	42	0.0	-36.37	341.45	11.19	-25.18
COC1=CC(Cl)=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=C1Cl	REAL300018286870	0	40	0.0	-30.36	338.88	9.54	-20.82
COC1=CC(Cl)=C(CNC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1Cl	REAL300018286870	1	39	-1.0	-43.52	338.02	8.39	-35.13
CC([NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1F)(C(=O)[O-])C1=CC=CC=C1	REAL300018286871	0	45	0.0	-30.12	357.59	10.98	-19.14
CC(NCC1=CC=C(C2=CC=NC=C2)C=C1F)(C(=O)[O-])C1=CC=CC=C1	REAL300018286871	1	44	-1.0	-53.81	356.46	9.85	-43.96
CC([NH2+]CC1CCOC2=CC=CC=C21)(C(=O)[O-])C1=CC=CC=C1	REAL300018286872	0	44	0.0	-35.35	331.10	9.68	-25.67
CC(C)(C)C1=NN(CC2=CC=CC=C2)C=C1C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286873	0	58	0.0	-31.83	430.67	13.06	-18.77
CC(NCC1=NC2=C(CC(C)(C)CC2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286874	0	47	-1.0	-49.70	365.64	8.80	-40.90
CC(NCC1=CN=C(C2CCCO2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286875	0	42	-1.0	-47.47	345.42	6.36	-41.11
COC1=C(Br)C=C(CNC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018286876	0	36	-1.0	-44.56	324.59	7.34	-37.22
COC1=C(Br)C=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018286876	1	37	0.0	-31.98	326.98	8.46	-23.52
CC1=CC(Cl)=CC=C1C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286877	0	39	0.0	-29.70	312.42	10.31	-19.39
CC([NH2+]CC1=CN=CC(Br)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286878	0	35	0.0	-32.83	300.18	8.07	-24.76
CCN1N=C(CNC(C)(C(=O)[O-])C2=CC=CC=C2)C2=CC=CC=C21	REAL300018286879	0	44	-1.0	-55.12	353.24	8.95	-46.17
CC([NH2+]CCCCC1=CC=CC(C(F)(F)F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286880	0	48	0.0	-38.83	387.12	12.58	-26.25
CCSC1=CC=CC(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)=C1	REAL300018286881	0	43	0.0	-34.66	345.69	11.11	-23.55
CC([NH2+]CCSCC1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286882	0	43	0.0	-36.78	350.27	11.37	-25.41
COC1=CC=C(C2=CC=NC=C2)C=C1C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286883	0	49	0.0	-35.02	381.36	10.28	-24.74
CC([NH2+]CCCC1=CC=C2OCCC2=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286884	0	47	0.0	-36.76	362.79	10.65	-26.11
COC1=C(Br)C=CC=C1C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286885	0	40	0.0	-33.75	327.38	9.42	-24.33
CC([NH2+]CC1=CC(F)=CC(Cl)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286886	0	36	0.0	-32.12	306.90	9.86	-22.26
CC([NH2+]CC1=CN(CC2=CC=C(F)C=C2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286887	0	46	0.0	-34.32	374.42	11.01	-23.31
CC([NH2+]CCCC1=C(F)C=CC=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018286888	0	42	0.0	-33.48	346.25	11.26	-22.22
CC1=NC2=CC=C(C[NH2+]C(C)(C(=O)[O-])C3=CC=CC=C3)C=C2C=C1	REAL300018286889	0	44	0.0	-34.53	346.77	10.23	-24.30
CC(C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1)C1=CC=CC(Cl)=C1	REAL300018286890	0	42	0.0	-36.36	336.88	11.07	-25.29
CC(C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1)C1=CC=C(F)C=C1	REAL300018286891	0	42	0.0	-36.90	326.26	10.63	-26.27
CC([NH2+]CC1=CC=C(Cl)C=C1F)(C(=O)[O-])C1=CC=CC=C1	REAL300018286892	0	36	0.0	-34.75	306.06	9.82	-24.93
CC(NCC1=CC=C(Cl)C=C1F)(C(=O)[O-])C1=CC=CC=C1	REAL300018286892	1	35	-1.0	-49.69	303.80	8.72	-40.97
CC(NCC1=CC=C(Br)O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286893	0	32	-1.0	-48.14	283.93	7.03	-41.11
CC1=CC(C(F)(F)F)=CC=C1C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286894	0	42	0.0	-31.07	334.43	10.79	-20.28
COC1=CC=C2N=C(CNC(C)(C(=O)[O-])C3=CC=CC=C3)SC2=C1	REAL300018286895	0	41	-1.0	-48.63	343.13	6.99	-41.64
CC([NH2+]CC1=CC(Br)=C(Cl)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286896	0	33	0.0	-30.54	311.48	9.58	-20.96
CC(C)(C)N1C=C(CNC(C)(C(=O)[O-])C2=CC=CC=C2)N=N1	REAL300018286897	0	43	-1.0	-47.25	338.13	6.59	-40.66
CCN(C)C1=CC=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=N1	REAL300018286898	0	46	0.0	-31.58	354.21	10.06	-21.52
COCCN(C)C1=CC=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=N1	REAL300018286899	0	50	0.0	-32.11	385.58	9.25	-22.86
CC(C)N(C)C1=CC=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=N1	REAL300018286900	0	49	0.0	-33.35	370.15	10.53	-22.82
CC([NH2+]CC1=CC=C(OCC2CC2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286901	0	47	0.0	-32.56	366.79	11.08	-21.48
CC(NCC1=NC=CN1C1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286902	0	42	-1.0	-45.58	333.46	10.17	-35.41
CC(C)=CCCC(C)CC[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286903	0	51	0.0	-33.57	376.16	11.69	-21.88
CC([NH2+]CC1=CC=C(Cl)C(Br)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286904	0	36	0.0	-35.79	320.13	10.32	-25.47
CC([NH2+]CC1=CC=CC(Cl)=C1[O-])(C(=O)[O-])C1=CC=CC=C1	REAL300018286905	0	36	-1.0	-63.56	305.99	7.79	-55.77
CC([NH2+]CC1=CC(Cl)=CC(F)=C1[O-])(C(=O)[O-])C1=CC=CC=C1	REAL300018286906	0	36	-1.0	-62.27	311.61	7.88	-54.39
CC([NH2+]CC1=CC=C(Br)C2=CC=CN=C12)(C(=O)[O-])C1=CC=CC=C1	REAL300018286907	0	41	0.0	-33.58	342.18	10.30	-23.28
COC1=CC(Br)=C(CNC(C)(C(=O)[O-])C2=CC=CC=C2)C=C1O	REAL300018286908	0	40	-1.0	-46.57	339.81	5.88	-40.69
COC1=CC(Br)=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=C1O	REAL300018286908	1	41	0.0	-30.46	336.75	6.90	-23.56
CC(C)C1CC(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)CCO1	REAL300018286909	0	49	0.0	-35.70	355.06	9.33	-26.37
CC1=CC(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)=CC=C1Cl	REAL300018286910	0	39	0.0	-32.29	319.35	10.36	-21.93
CC(NCC1=CC=C(OC2=CC=CC=C2)O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286911	0	43	-1.0	-45.00	348.13	9.91	-35.09
COC1=CC(C2=CC=CC=C2)=CC=C1C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286912	0	50	0.0	-32.87	386.10	12.04	-20.83
CC([NH2+]CC1=CC=C(SC(F)F)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286913	0	40	0.0	-32.09	333.57	10.55	-21.54
CC(C)CN1C=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=N1	REAL300018286914	0	45	0.0	-31.48	344.98	9.53	-21.95
CC(NCC1=CC=C(SC2=CC=CC=N2)O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286915	0	42	-1.0	-56.20	357.57	9.33	-46.87
CC([NH2+]CC1=CC=C(OC2=CC=CC(F)=C2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286916	0	47	0.0	-35.15	380.00	12.19	-22.96
CC1=CC=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=C1Cl	REAL300018286917	0	39	0.0	-30.22	319.47	10.36	-19.86
CC(O)C1=NC=C(CNC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018286918	0	38	-1.0	-50.78	320.72	3.54	-47.24
CC(C)(C)C1=CC=C(CC[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018286919	0	51	0.0	-35.60	381.46	12.38	-23.22
CN1N=CC(Br)=C1CNC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286920	0	35	-1.0	-42.32	303.30	6.33	-35.99
CCOC1=CC=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=C1F	REAL300018286921	0	43	0.0	-38.43	341.59	9.55	-28.88
CC(NCC1=CN=C(C2=CC=CO2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286922	0	38	-1.0	-46.27	329.16	7.24	-39.03
CC([NH2+]CC1=CN=C(C2=CC=CO2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286922	1	39	0.0	-32.33	331.87	8.37	-23.96
CC(C)(C)C1=CN=C(CNC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018286923	0	43	-1.0	-48.70	347.70	7.94	-40.76
CSC1=CC=C(CNC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018286924	0	36	-1.0	-46.24	315.02	8.49	-37.75
CSC1=CC=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018286924	1	37	0.0	-31.82	317.38	9.61	-22.21
CC([NH2+]CC1=CC=C(OCCCCl)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286925	0	46	0.0	-33.10	373.76	10.93	-22.17
CN1C=C(C2=CC=C(C[NH2+]C(C)(C(=O)[O-])C3=CC=CC=C3)C=C2)C=N1	REAL300018286926	0	46	0.0	-36.74	363.88	10.57	-26.17
CN(C)C1=CC=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C(C(F)(F)F)=C1	REAL300018286927	0	47	0.0	-33.17	359.09	10.49	-22.68
CN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=N1	REAL300018286928	0	50	0.0	-37.38	392.44	11.68	-25.70
CC([NH2+]CC1CCC(C2=CC=CC=C2)CC1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286929	0	52	0.0	-34.92	372.96	12.76	-22.16
CC([NH2+]CC(CC1=CC=CC=C1)CC1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286930	0	55	0.0	-36.46	418.27	14.92	-21.54
CC1=NN(C(C)C)C=C1C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286931	0	45	0.0	-33.02	346.38	9.06	-23.96
COC1=CC=CC(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)=C1F	REAL300018286932	0	40	0.0	-38.84	318.84	8.60	-30.24
COC1=CC=CC(CNC(C)(C(=O)[O-])C2=CC=CC=C2)=C1F	REAL300018286932	1	39	-1.0	-54.95	316.23	7.49	-47.46
CC(NCC1=C(Br)N2C=CC=CC2=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286933	0	38	-1.0	-52.11	329.01	9.11	-43.00
CN1C=C(C2=CC=C(C[NH2+]C(C)(C(=O)[O-])C3=CC=CC=C3)S2)C=N1	REAL300018286934	0	43	0.0	-33.15	357.71	9.96	-23.19
CN1C=C(C2=CC=C(CNC(C)(C(=O)[O-])C3=CC=CC=C3)S2)C=N1	REAL300018286934	1	42	-1.0	-50.56	355.45	8.84	-41.72
CC(C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018286935	0	45	0.0	-37.32	358.60	11.58	-25.74
CC([NH2+]CC1=C(Cl)N(CC2=CC=CC=C2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286936	0	46	0.0	-30.49	383.08	11.25	-19.24
CC(NCC1=C(Cl)N(CC2=CC=CC=C2)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286936	1	45	-1.0	-47.24	380.72	10.14	-37.10
COC1=CC=CC(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)=C1OC	REAL300018286937	0	44	0.0	-34.45	338.34	8.69	-25.76
CC1=NN(C)C2=NC=C(C[NH2+]C(C)(C(=O)[O-])C3=CC=CC=C3)C=C12	REAL300018286938	0	44	0.0	-39.41	350.28	8.98	-30.43
CN1C=NC2=CC(C[NH2+]C(C)(C(=O)[O-])C3=CC=CC=C3)=CC=C21	REAL300018286939	0	42	0.0	-33.73	332.27	10.60	-23.13
CN(C)C1=NC=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=N1	REAL300018286940	0	42	0.0	-34.75	330.01	9.78	-24.97
CN1N=NC2=CC(C[NH2+]C(C)(C(=O)[O-])C3=CC=CC=C3)=CC=C21	REAL300018286941	0	41	0.0	-43.89	328.05	7.70	-36.19
COCCN1C=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=N1	REAL300018286942	0	43	0.0	-36.69	342.03	6.97	-29.72
CC([NH2+]CCCCCOC1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286943	0	49	0.0	-36.50	378.36	11.18	-25.32
CC([NH2+]CC1=CC=CC(OCC2=CC=C(F)C=C2F)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286944	0	50	0.0	-34.01	405.40	12.76	-21.25
COCC(C)OC1=CC=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018286945	0	50	0.0	-35.85	386.17	9.49	-26.36
CC(NCC1=CC=NN1CCC1=CC=CC=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286946	0	48	-1.0	-44.21	382.90	10.36	-33.85
CC([NH2+]CC1=CC=C(Cl)C(S(N)(=O)=O)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286947	0	41	0.0	-37.96	351.31	4.75	-33.21
CC(NCC1=CC=C(Cl)C(S(N)(=O)=O)=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286947	1	40	-1.0	-47.45	348.73	3.66	-43.79
CC([NH2+]CC1=CC=C(OC2CCOC2)C=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286948	0	48	0.0	-35.66	369.62	8.92	-26.74
CC(NCC1=CN=C(C2=CC=CC=C2F)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286949	0	41	-1.0	-50.07	350.90	9.41	-40.66
CC([NH2+]CC1=CN=C(C2=CC=CC=C2F)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286949	1	42	0.0	-35.40	353.60	10.53	-24.87
CN1C=C(C2=NC(CNC(C)(C(=O)[O-])C3=CC=CC=C3)=CS2)C=N1	REAL300018286950	0	41	-1.0	-50.72	350.86	6.73	-43.99
COC1=CC=C(C2=CC=CC=C2C)C=C1C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286951	0	53	0.0	-31.94	409.47	12.77	-19.17
COC1=CC(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)=CC(OC)=C1OCC(F)F	REAL300018286952	0	51	0.0	-38.94	410.66	9.63	-29.31
CC([NH2+]CC1=CC=NC2=C(Br)C=CC=C12)(C(=O)[O-])C1=CC=CC=C1	REAL300018286953	0	41	0.0	-33.78	337.39	10.18	-23.60
CC1=CC(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)=NC=C1Br	REAL300018286954	0	38	0.0	-35.78	318.83	8.61	-27.17
CC1=CC(CNC(C)(C(=O)[O-])C2=CC=CC=C2)=NC=C1Br	REAL300018286954	1	37	-1.0	-50.72	316.28	7.51	-43.21
CC(C)(C)C1=CSC(CNC(C)(C(=O)[O-])C2=CC=CC=C2)=N1	REAL300018286955	0	43	-1.0	-51.99	347.07	7.87	-44.12
CC(NCC1=NC=C(Br)C=C1F)(C(=O)[O-])C1=CC=CC=C1	REAL300018286956	0	34	-1.0	-45.64	303.02	6.94	-38.70
CC([NH2+]CC1=NC=C(Br)C=C1F)(C(=O)[O-])C1=CC=CC=C1	REAL300018286956	1	35	0.0	-30.21	305.67	8.06	-22.15
CC1=CC(Br)=CN2C(C[NH2+]C(C)(C(=O)[O-])C3=CC=CC=C3)=CN=C12	REAL300018286957	0	42	0.0	-31.42	353.43	10.91	-20.51
CC(NCC1=CN=C(C2CCCC2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286958	0	44	-1.0	-46.59	353.40	8.80	-37.79
CC([NH2+]CC1=CN=C(C2CCCC2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286958	1	45	0.0	-31.09	355.98	9.89	-21.20
CC([NH2+]CC1=CN=C(C2=C(F)C=CC=C2F)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286959	0	42	0.0	-33.05	356.94	10.52	-22.53
CC(NCC1=CN=C(C2CCCCC2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286960	0	47	-1.0	-44.95	371.95	9.36	-35.59
CC([NH2+]CC1=CN=C(C2CCCCC2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286960	1	48	0.0	-30.18	374.35	10.49	-19.69
CC(NCC1=CN=C(C2CC2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286961	0	38	-1.0	-45.05	319.28	7.79	-37.26
CC([NH2+]CC1=CN=C(C2CC2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286961	1	39	0.0	-31.39	321.78	8.91	-22.48
CC(C)CC1=NC=C(CNC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018286962	0	43	-1.0	-46.27	349.33	8.34	-37.93
CC(C)CC1=NC=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018286962	1	44	0.0	-31.06	351.91	9.44	-21.62
CC(C)C1=NC=C(CNC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018286963	0	40	-1.0	-47.29	330.46	7.48	-39.81
CC(C)C1=NC=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018286963	1	41	0.0	-31.07	333.03	8.58	-22.49
CC(NCC1=CN=C(C2=CC=CS2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286964	0	38	-1.0	-45.70	338.26	8.24	-37.46
CC([NH2+]CC1=CN=C(C2=CC=CS2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286964	1	39	0.0	-30.95	340.96	9.36	-21.59
CC(NCC1=CN=C(C2=CC=CC(Cl)=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286965	0	41	-1.0	-46.59	363.26	9.71	-36.88
CC([NH2+]CC1=CN=C(C2=CC=CC(Cl)=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286965	1	42	0.0	-30.90	365.82	10.81	-20.09
CC(NCC1=CN=C(C2=CSC=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286966	0	38	-1.0	-47.23	337.65	8.14	-39.09
CC([NH2+]CC1=CN=C(C2=CSC=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286966	1	39	0.0	-31.48	340.23	9.23	-22.25
CC1=CC=C(C2=NC=C(CNC(C)(C(=O)[O-])C3=CC=CC=C3)S2)C=C1C	REAL300018286967	0	47	-1.0	-48.80	384.89	10.39	-38.41
CC1=CC=C(C2=NC=C(C[NH2+]C(C)(C(=O)[O-])C3=CC=CC=C3)S2)C=C1C	REAL300018286967	1	48	0.0	-31.07	387.86	11.52	-19.55
CC1=CC=C(C2=NC=C(CNC(C)(C(=O)[O-])C3=CC=CC=C3)S2)O1	REAL300018286968	0	41	-1.0	-46.13	351.07	8.07	-38.06
CC1=CC=C(C2=NC=C(C[NH2+]C(C)(C(=O)[O-])C3=CC=CC=C3)S2)O1	REAL300018286968	1	42	0.0	-31.88	353.78	9.19	-22.69
CC1=CC(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)=C(Br)C=C1F	REAL300018286969	0	39	0.0	-30.38	323.27	10.47	-19.91
CC1=CC(CNC(C)(C(=O)[O-])C2=CC=CC=C2)=C(Br)C=C1F	REAL300018286969	1	38	-1.0	-41.72	326.30	9.45	-32.27
CC1=CC(Br)=CC=C1C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286970	0	39	0.0	-29.67	316.98	10.41	-19.26
CC(NCC1=CN=C(CCC2=CC=CC=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286971	0	47	-1.0	-47.77	391.09	10.67	-37.10
CC([NH2+]CC1=CN=C(CCC2=CC=CC=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286971	1	48	0.0	-32.64	393.65	11.78	-20.86
COCCC1=NC=C(CNC(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018286972	0	41	-1.0	-46.72	343.35	5.95	-40.77
COCCC1=NC=C(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)S1	REAL300018286972	1	42	0.0	-31.58	345.61	7.05	-24.53
CC([NH2+]CC1=CN(CC(F)(F)F)N=C1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286973	0	39	0.0	-39.44	325.98	8.45	-30.99
CC(NCC1=NC2=CC(Br)=CC=C2O1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286974	0	37	-1.0	-49.10	325.11	5.78	-43.32
CC([NH2+]CCCC1=C(Cl)C=CC=C1Cl)(C(=O)[O-])C1=CC=CC=C1	REAL300018286975	0	42	0.0	-33.17	355.01	11.66	-21.51
CC([NH2+]CC1=CC=C(Cl)C=C1Br)(C(=O)[O-])C1=CC=CC=C1	REAL300018286976	0	36	0.0	-30.73	314.59	10.26	-20.47
CC(NCC1=CC=C(Cl)C=C1Br)(C(=O)[O-])C1=CC=CC=C1	REAL300018286976	1	35	-1.0	-43.82	313.68	9.10	-34.72
CC1=C(Br)C=NC=C1C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286977	0	38	0.0	-30.07	309.47	8.54	-21.53
CC([NH2+]CC1=CN2C=CC(Br)=CC2=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286978	0	39	0.0	-40.68	332.33	10.38	-30.30
CC(NCC1=CN2C=CC(Br)=CC2=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286978	1	38	-1.0	-48.74	329.79	9.29	-39.45
COC1=CC=C(CN2C=C(CNC(C)(C(=O)[O-])C3=CC=CC=C3)N=N2)C=C1	REAL300018286979	0	48	-1.0	-48.83	389.02	7.79	-41.04
CC(NCC1=NC2=C(CCC2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286980	0	38	-1.0	-48.14	312.11	7.32	-40.82
CC1=NN(C2=CC=CC=C2F)C=C1C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286981	0	46	0.0	-38.45	366.58	11.23	-27.22
CC1=NN(C2=CC=C(C)C=C2)C=C1C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286982	0	49	0.0	-34.02	383.59	11.75	-22.27
CC(NCC1=CN=C(C2=CC=CN=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286983	0	40	-1.0	-47.73	341.52	7.41	-40.32
CC([NH2+]CC1=CN=C(C2=CC=CN=C2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286983	1	41	0.0	-31.99	343.78	8.52	-23.47
CC(NCC1=CC(Br)=C([N+](=O)[O-])S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286984	0	34	-1.0	-40.04	318.97	8.60	-31.44
CC(CCC1=CC=CC=C1)C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286985	0	48	0.0	-35.27	362.91	12.13	-23.14
COC1=CC=C(CC(C)C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=C1F	REAL300018286986	0	49	0.0	-35.83	376.59	10.68	-25.15
CC(C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1)CC1CCCCC1	REAL300018286987	0	51	0.0	-32.04	362.04	11.51	-20.53
CC1=C(C)C=C2OC(CNC(C)(C(=O)[O-])C3=CC=CC=C3)=CC2=C1	REAL300018286988	0	44	-1.0	-46.70	347.54	9.88	-36.82
CC1=C(C)C=C2OC(C[NH2+]C(C)(C(=O)[O-])C3=CC=CC=C3)=CC2=C1	REAL300018286988	1	45	0.0	-36.04	350.22	10.98	-25.06
CCC1=NN(C)C(CC)=C1C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286989	0	48	0.0	-32.66	366.33	9.41	-23.25
CC(NCC1=CN=C(C2CCC2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286990	0	41	-1.0	-45.29	335.92	8.26	-37.03
CC([NH2+]CC1=CN=C(C2CCC2)S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286990	1	42	0.0	-31.03	338.62	9.38	-21.65
CCC1=C2OC(CNC(C)(C(=O)[O-])C3=CC=CC=C3)=CC2=CC=C1	REAL300018286991	0	44	-1.0	-48.49	352.27	10.13	-38.36
CCC1=C2OC(C[NH2+]C(C)(C(=O)[O-])C3=CC=CC=C3)=CC2=CC=C1	REAL300018286991	1	45	0.0	-35.85	354.81	11.20	-24.65
CCCC1CCC(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)CC1	REAL300018286992	0	51	0.0	-31.77	365.85	11.62	-20.15
CC(C[NH2+]C(C)(C(=O)[O-])C1=CC=CC=C1)C1=CC=C(S(C)(=O)=O)C=C1	REAL300018286993	0	48	0.0	-44.51	380.55	8.09	-36.42
CC(C)C1CCC(C[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)CC1	REAL300018286994	0	51	0.0	-31.22	354.08	11.06	-20.16
CC(NCC1=NC2=CC=C(Br)C=C2S1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286995	0	37	-1.0	-44.50	334.44	8.22	-36.28
CC(C)CN1N=CC=C1CNC(C)(C(=O)[O-])C1=CC=CC=C1	REAL300018286996	0	44	-1.0	-46.32	339.08	8.26	-38.06
CC(NCC1=CN(CC2CCCO2)N=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286997	0	45	-1.0	-60.56	356.49	5.75	-54.81
CC(NCC1=CN(C2=CC=C(F)C=C2Cl)N=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286998	0	41	-1.0	-46.39	357.94	8.74	-37.65
CC([NH2+]CC1=CN(C2=CC=C(F)C=C2Cl)N=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286998	1	42	0.0	-29.69	360.50	9.84	-19.85
CC(NCC1=CN(C2=CC=C(Cl)C=C2Cl)N=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286999	0	41	-1.0	-46.28	368.26	9.20	-37.08
CC([NH2+]CC1=CN(C2=CC=C(Cl)C=C2Cl)N=N1)(C(=O)[O-])C1=CC=CC=C1	REAL300018286999	1	42	0.0	-30.34	370.91	10.29	-20.05
CC1=CC(C)=C(C=CC[NH2+]C(C)(C(=O)[O-])C2=CC=CC=C2)C=C1C	REAL300018287000	0	49	0.0	-33.83	370.67	12.30	-21.53
COC1=CC(C(=O)[O-])=CC=C1NC1CC(C)(C)CC(C)(C)C1	REAL300018290279	0	48	-1.0	-49.83	353.85	8.58	-41.25
COC1=CC(C(=O)[O-])=CC=C1NC1CCC2=CC(Br)=CC=C2C1	REAL300018290280	0	40	-1.0	-50.79	342.21	9.41	-41.38
COC1=CC(C(=O)[O-])=CC=C1NC(C)CCC1=CNC2=CC=CC=C12	REAL300018290281	0	46	-1.0	-55.02	374.72	9.49	-45.53
COC1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C(Cl)=C1OC	REAL300018290282	0	41	-1.0	-54.77	358.03	6.83	-47.94
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C2=CC=CS2)C=C1	REAL300018290283	0	40	-1.0	-51.84	349.02	9.70	-42.14
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC2=CC=CC=C2S1	REAL300018290284	0	36	-1.0	-51.92	319.04	8.61	-43.31
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(OC(C)C)C=C1	REAL300018290285	0	43	-1.0	-51.61	350.94	7.93	-43.68
CCCCCCCOC1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C=C1	REAL300018290286	0	55	-1.0	-51.05	440.51	11.23	-39.82
COC1=CC(C(=O)[O-])=CC=C1NCC(C)CC1=CC=C(C(C)(C)C)C=C1	REAL300018290287	0	54	-1.0	-50.91	415.71	11.47	-39.44
COC1=CC(C(=O)[O-])=CC=C1NCC1=CSC([N+](=O)[O-])=C1	REAL300018290288	0	32	-1.0	-54.76	301.70	6.87	-47.89
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(CC(C)C)C=C1	REAL300018290289	0	45	-1.0	-50.32	362.80	9.76	-40.56
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(C2=CC=C(C)C=C2)=C1	REAL300018290290	0	46	-1.0	-52.37	377.27	11.16	-41.21
COC1=CC=C(Br)C(CNC2=CC=C(C(=O)[O-])C=C2OC)=C1	REAL300018290291	0	37	-1.0	-52.42	329.37	6.95	-45.47
COC1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C=C1[N+](=O)[O-]	REAL300018290292	0	39	-1.0	-58.52	337.18	7.82	-50.70
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC(Cl)=CC(Cl)=C1	REAL300018290293	0	33	-1.0	-49.99	315.12	8.09	-41.90
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(C2=CC=CC=C2C)=C1	REAL300018290294	0	46	-1.0	-52.07	377.76	11.16	-40.91
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(OC(F)F)=C1	REAL300018290295	0	37	-1.0	-53.37	320.92	6.66	-46.71
CCOC1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C=C1OCC	REAL300018290296	0	47	-1.0	-53.49	384.11	8.12	-45.37
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300018290297	0	36	-1.0	-52.11	333.55	8.49	-43.62
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(F)C=C1Br	REAL300018290298	0	33	-1.0	-51.21	306.52	7.65	-43.56
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C2OC(F)(F)OC2=C1	REAL300018290299	0	36	-1.0	-53.03	321.26	6.18	-46.85
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=NC2=CC=CC=C12	REAL300018290300	0	38	-1.0	-52.91	319.81	7.31	-45.60
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(OC(F)(F)F)=C1	REAL300018290301	0	37	-1.0	-51.09	327.66	6.87	-44.22
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(S(C)(=O)=O)C=C1	REAL300018290302	0	39	-1.0	-59.13	342.34	4.60	-54.53
COC1=CC=CC=C1C1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C=C1	REAL300018290303	0	47	-1.0	-53.34	389.89	10.14	-43.20
COC1=CC(C(=O)[O-])=CC=C1NC(C)CCOCC1=CC=CC=C1	REAL300018290304	0	46	-1.0	-52.36	376.84	8.72	-43.64
COC1=CC(C(=O)[O-])=CC=C1NC1CC(C2=CC=C(Cl)C=C2)C1	REAL300018290305	0	40	-1.0	-51.68	341.60	9.47	-42.21
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C2=CC=C(Cl)C=C2)C=C1	REAL300018290306	0	43	-1.0	-51.68	372.59	11.02	-40.66
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(C2=CC=C(Cl)C=C2)=C1	REAL300018290307	0	43	-1.0	-52.05	372.60	11.00	-41.05
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COC1=CC(C(=O)[O-])=CC=C1NC(C)CCC1=CC=C(C(F)(F)F)C=C1	REAL300018290405	0	45	-1.0	-52.37	381.67	10.44	-41.93
C=CCOC1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C=C1Cl	REAL300018290406	0	41	-1.0	-52.61	361.95	8.44	-44.17
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN=C(C2=CC=CC=C2)S1	REAL300018290407	0	39	-1.0	-52.77	346.69	8.10	-44.67
COC1=CC(CNC2=CC=C(C(=O)[O-])C=C2OC)=C2OC(C)CC2=C1	REAL300018290408	0	45	-1.0	-53.64	368.10	6.95	-46.69
COC1=CC(C(=O)[O-])=CC=C1NCC1=NN(C)C2=CC=CC=C21	REAL300018290409	0	39	-1.0	-54.46	331.61	6.98	-47.48
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(N(C)C)C(F)=C1	REAL300018290410	0	41	-1.0	-52.30	342.73	6.63	-45.67
COC1=CC(C(=O)[O-])=CC=C1NCC1=NC=CN1CC(F)(F)F	REAL300018290411	0	36	-1.0	-57.13	315.25	7.15	-49.98
COC1=CC(C(=O)[O-])=CC=C1NC1CC[NH+](C2CCCCC2C)CC1	REAL300018290412	0	55	0.0	-75.81	387.83	9.99	-65.82
COC1=CC(C(=O)[O-])=CC=C1NC(CC1=CC=CC(Cl)=C1)CC(C)C	REAL300018290413	0	48	-1.0	-53.42	393.65	11.09	-42.33
COC1=CC(C(=O)[O-])=CC=C1NCC1=CSC(C2=CC=C3OCOC3=C2)=N1	REAL300018290414	0	42	-1.0	-54.30	372.55	6.52	-47.78
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C2OC(C)(C)CC2=C1	REAL300018290415	0	44	-1.0	-52.39	359.07	8.33	-44.06
COC1=CC(C(=O)[O-])=CC=C1NCC1=COC(C2=CC=CC=C2)=N1	REAL300018290416	0	39	-1.0	-55.21	338.32	5.51	-49.70
COC1=CC(C(=O)[O-])=CC=C1NCC1=CSC(C2=CC=CS2)=N1	REAL300018290417	0	36	-1.0	-54.13	338.13	6.88	-47.25
COC1=CC(CNC2=CC=C(C(=O)[O-])C=C2OC)=CC(C(F)(F)F)=C1	REAL300018290418	0	40	-1.0	-51.93	350.22	7.39	-44.54
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(Br)C=C1Cl	REAL300018290419	0	33	-1.0	-50.84	317.35	8.11	-42.73
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN=C(N(C)C)N1C	REAL300018290420	0	41	-1.0	-52.90	340.30	6.14	-46.76
COC1=CC(C(=O)[O-])=CC=C1NCC1=NC(C2=CC=CC=C2)=CN1	REAL300018290421	0	40	-1.0	-57.00	340.58	7.36	-49.64
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(OCC(C)C)C=C1	REAL300018290422	0	46	-1.0	-51.34	374.61	8.80	-42.54
COCCOC1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C=C1	REAL300018290423	0	44	-1.0	-53.63	366.64	6.58	-47.05
CCC(CC1=CC=C(Cl)C=C1Cl)NC1=CC=C(C(=O)[O-])C=C1OC	REAL300018290424	0	42	-1.0	-53.19	362.42	9.82	-43.37
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(OC(F)F)C(Cl)=C1	REAL300018290425	0	37	-1.0	-53.48	336.94	7.20	-46.28
COC1=CC(C(=O)[O-])=CC=C1NCC1=CSC(C2=CC=CC([N+](=O)[O-])=C2)=N1	REAL300018290426	0	41	-1.0	-54.73	374.70	8.52	-46.21
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(N(C)C)C=C1C	REAL300018290427	0	44	-1.0	-51.70	349.87	8.17	-43.53
COC1=CC2=C(C=C1CNC1=CC=C(C(=O)[O-])C=C1OC)OCO2	REAL300018290428	0	40	-1.0	-54.04	336.15	5.07	-48.97
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC(OC)=C(OC)C=C1Cl	REAL300018290429	0	41	-1.0	-53.44	354.75	6.72	-46.72
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(OCC(C)C)=C1	REAL300018290430	0	46	-1.0	-51.96	374.62	8.80	-43.16
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(OCCN2CCOCC2)C=C1	REAL300018290431	0	53	-1.0	-53.22	421.69	5.94	-47.28
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(F)C2=CC=CC=C12	REAL300018290432	0	39	-1.0	-51.57	330.05	9.22	-42.35
C=CCOC1=C(Cl)C=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C=C1OC	REAL300018290433	0	45	-1.0	-53.04	395.12	8.44	-44.60
COC1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C=C1CN1C=CC=N1	REAL300018290434	0	47	-1.0	-55.65	393.74	8.07	-47.58
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC2=C1OC(C)(C)C2	REAL300018290435	0	44	-1.0	-53.79	358.87	8.30	-45.49
COC1=CC(C(=O)[O-])=CC=C1NCC1=NC2=C(CCCC2)S1	REAL300018290436	0	39	-1.0	-52.19	330.18	6.82	-45.37
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=NC=C1Br	REAL300018290437	0	32	-1.0	-51.75	295.29	5.84	-45.91
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC(F)=CC(Br)=C1	REAL300018290438	0	33	-1.0	-50.28	309.36	7.76	-42.52
COC1=CC(C(=O)[O-])=CC=C1NC(C)CC1=CC=C(F)C=C1Cl	REAL300018290439	0	39	-1.0	-52.94	341.33	9.11	-43.83
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(N2C=CC=N2)=C1	REAL300018290440	0	40	-1.0	-57.07	340.07	8.28	-48.79
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC2=CC=NC=C2C=C1	REAL300018290441	0	38	-1.0	-53.09	322.66	7.56	-45.53
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC(C)=C(Br)S1	REAL300018290442	0	33	-1.0	-50.04	313.15	7.50	-42.54
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC2=CC(Br)=CC=C2O1	REAL300018290443	0	36	-1.0	-51.78	330.83	8.21	-43.57
COC1=CC(C(=O)[O-])=CC=C1NC1CCN(S(C)(=O)=O)CC1	REAL300018290444	0	41	-1.0	-58.21	337.44	3.07	-55.14
COC1=CC(F)=CC(CNC2=CC=C(C(=O)[O-])C=C2OC)=C1	REAL300018290445	0	37	-1.0	-51.81	317.57	6.45	-45.36
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN=C(C(C)(C)C)N=C1	REAL300018290446	0	43	-1.0	-52.45	353.28	7.03	-45.42
COC1=CC=CC=C1N1CCC(NC2=CC=C(C(=O)[O-])C=C2OC)CC1	REAL300018290447	0	49	-1.0	-52.46	379.37	7.15	-45.31
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C)C=C1Cl	REAL300018290448	0	36	-1.0	-51.68	317.46	8.16	-43.52
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C([N+](=O)[O-])C(Cl)=C1	REAL300018290449	0	35	-1.0	-54.49	322.33	8.12	-46.37
COC1=CC(C(=O)[O-])=CC=C1NCCC1=CC=CC(Cl)=C1	REAL300018290450	0	36	-1.0	-51.50	319.89	8.37	-43.13
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(OCCCC2=CC=CC=C2)=C1	REAL300018290451	0	53	-1.0	-53.60	435.92	11.91	-41.69
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(OC2=CC=CN=C2)C(C)=C1	REAL300018290452	0	46	-1.0	-53.41	386.96	8.95	-44.46
COC1=CC(C(=O)[O-])=CC=C1NC(C)CC1=CC=C(F)C=C1Br	REAL300018290453	0	39	-1.0	-52.81	344.82	9.18	-43.63
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN=C(C2=CC=C(C)C=C2)S1	REAL300018290454	0	42	-1.0	-52.58	368.08	8.78	-43.80
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC(Cl)=CC2=CC=CN=C21	REAL300018290455	0	38	-1.0	-54.46	338.45	8.08	-46.38
COC1=CC(C(=O)[O-])=CC=C1NCC1=C(Cl)C=CC2=CC=CN=C21	REAL300018290456	0	38	-1.0	-56.33	335.40	8.01	-48.32
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(S(C)=O)C=C1	REAL300018290457	0	38	-1.0	-61.33	333.87	5.67	-55.66
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C([N+](=O)[O-])C=C1Cl	REAL300018290458	0	35	-1.0	-53.54	324.28	8.17	-45.37
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C2=C(F)C=CC=C2F)O1	REAL300018290459	0	40	-1.0	-56.36	356.39	9.13	-47.23
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C2=CC=C(F)C=C2C)O1	REAL300018290460	0	43	-1.0	-52.14	368.81	9.71	-42.43
CCC1=CC=C(C2=CC=C(CNC3=CC=C(C(=O)[O-])C=C3OC)O2)C=C1	REAL300018290461	0	46	-1.0	-53.00	384.79	10.41	-42.59
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C2CCCCC2=C1	REAL300018290462	0	43	-1.0	-50.71	344.35	9.57	-41.14
COC1=CC(C(=O)[O-])=CC=C1NC1CCC(C2CCCCC2)CC1	REAL300018290463	0	52	-1.0	-49.83	380.05	10.26	-39.57
COC1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C=C1C(C)(C)C	REAL300018290464	0	49	-1.0	-51.31	382.33	9.06	-42.25
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(OC(C)(C)C)=C1	REAL300018290465	0	46	-1.0	-52.52	362.06	8.22	-44.30
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(S(N)(=O)=O)C=C1	REAL300018290466	0	38	-1.0	-57.24	335.90	2.04	-55.20
COC1=CC(C(=O)[O-])=CC=C1NC1CCC2=CC=CC(Cl)=C2C1	REAL300018290467	0	40	-1.0	-53.22	334.56	9.19	-44.03
CCOC1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C(C)=C1	REAL300018290468	0	43	-1.0	-51.57	350.13	8.03	-43.54
COC1=CC(C)=CC=C1CNC1=CC=C(C(=O)[O-])C=C1OC	REAL300018290469	0	40	-1.0	-52.62	331.49	7.08	-45.54
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC(Cl)=CC(Cl)=C1N	REAL300018290470	0	35	-1.0	-49.87	324.65	6.08	-43.79
COC1=CC(C(=O)[O-])=CC=C1NC1CCC(C2=CC=C(F)C=C2)C1	REAL300018290471	0	43	-1.0	-52.44	348.30	9.65	-42.79
COCC1=CSC(CNC2=CC=C(C(=O)[O-])C=C2OC)=C1	REAL300018290472	0	37	-1.0	-51.39	327.18	5.90	-45.49
CCCC1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)S1	REAL300018290473	0	39	-1.0	-50.17	336.75	8.53	-41.64
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC([N+](=O)[O-])=C1C	REAL300018290474	0	38	-1.0	-54.94	321.45	8.28	-46.66
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(Br)C(C)=C1	REAL300018290475	0	36	-1.0	-50.31	321.14	8.26	-42.05
COC1=CC(CNC2=CC=C(C(=O)[O-])C=C2OC)=CC=C1Cl	REAL300018290476	0	37	-1.0	-51.69	327.19	6.93	-44.76
COC1=CC(C(=O)[O-])=CC=C1NCC1=NN(C2=CC=CC=C2)C=C1	REAL300018290477	0	40	-1.0	-56.21	340.55	8.19	-48.02
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN=C(C(F)(F)F)S1	REAL300018290478	0	32	-1.0	-51.48	307.73	5.48	-46.00
COC1=CC(C(=O)[O-])=CC=C1NCC1=NN2CCCCC2=C1	REAL300018290479	0	40	-1.0	-54.74	326.25	6.40	-48.34
COC1=CC(C(=O)[O-])=CC=C1NC1CC2=CC=C(Cl)C=C2C1	REAL300018290480	0	37	-1.0	-50.29	320.81	8.81	-41.48
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC2=C(C=N1)OCCO2	REAL300018290481	0	38	-1.0	-54.44	321.09	4.42	-50.02
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN=C2C=CC(Cl)=CN12	REAL300018290482	0	36	-1.0	-53.07	325.22	8.01	-45.06
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN=C2C(C)=CC=CN12	REAL300018290483	0	39	-1.0	-54.96	329.95	8.10	-46.86
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN=C(Br)N1C	REAL300018290484	0	33	-1.0	-52.50	302.29	5.96	-46.54
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300018290485	0	39	-1.0	-56.78	340.98	6.97	-49.81
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC(C(F)(F)F)=NN1	REAL300018290486	0	33	-1.0	-52.36	302.72	4.40	-47.96
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC2=C(F)C=CC=C2N1	REAL300018290487	0	37	-1.0	-53.73	320.05	7.08	-46.65
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC2=CC=C(F)C=C2N1	REAL300018290488	0	37	-1.0	-51.97	319.95	7.07	-44.90
CCOC1=CC=CC(CNC2=CC=C(C(=O)[O-])C=C2OC)=N1	REAL300018290489	0	39	-1.0	-53.10	330.68	4.66	-48.44
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(Cl)=C1C	REAL300018290490	0	36	-1.0	-50.63	312.84	8.23	-42.40
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC2=CC=NC=C2S1	REAL300018290491	0	35	-1.0	-52.19	313.78	6.83	-45.36
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN=C2C=CC=C(C)N12	REAL300018290492	0	39	-1.0	-54.75	321.61	7.99	-46.76
COC1=CC(C(=O)[O-])=CC=C1NC(C)CCC1=NNC2=CC=CC=C21	REAL300018290493	0	45	-1.0	-54.88	369.96	8.03	-46.85
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC(C)=CC(Cl)=C1	REAL300018290494	0	36	-1.0	-50.53	319.80	8.25	-42.28
COCC1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C=C1	REAL300018290495	0	40	-1.0	-52.02	336.72	6.81	-45.21
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC2=CC=CC(F)=C2N=C1	REAL300018290496	0	38	-1.0	-56.65	329.07	7.52	-49.13
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC2=CC=CN=C2C(C)=C1	REAL300018290497	0	41	-1.0	-53.90	342.89	8.28	-45.62
CCCOC1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C=C1C	REAL300018290498	0	46	-1.0	-51.28	374.59	8.85	-42.43
COC1=CC(C(=O)[O-])=CC=C1NCC1=NC=C(C)C(OC)=C1C	REAL300018290499	0	42	-1.0	-52.81	344.11	5.86	-46.95
COC1=CC2=CC=CC=C2C=C1CNC1=CC=C(C(=O)[O-])C=C1OC	REAL300018290500	0	43	-1.0	-53.49	355.91	8.69	-44.80
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(S(C)(=O)=O)S1	REAL300018290501	0	36	-1.0	-58.99	334.75	3.75	-55.24
COC1=CC(C(=O)[O-])=CC=C1NCC1=C2N=CC(Br)=CN2N=C1	REAL300018290502	0	35	-1.0	-54.97	325.56	6.61	-48.36
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C2=CC=C(C(C)(C)C)C=C2)O1	REAL300018290503	0	52	-1.0	-52.64	418.02	11.28	-41.36
COC1=CC(C(=O)[O-])=CC=C1NC1CC[N@H+](CC2=CC=CC=C2)C(C)C1	REAL300018290504	0	52	0.0	-76.56	378.55	10.83	-65.73
COC1=CC(C(=O)[O-])=CC=C1NC1CC[N@@H+](CC2=CC=CC=C2)C(C)C1	REAL300018290504	1	52	0.0	-75.79	390.68	10.78	-65.01
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C(F)F)C=C1	REAL300018290505	0	36	-1.0	-52.72	315.82	8.01	-44.71
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC2=CC(Cl)=CN=C2O1	REAL300018290506	0	35	-1.0	-54.18	321.07	5.04	-49.14
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN=C2C=CC(Br)=CN12	REAL300018290507	0	36	-1.0	-52.88	329.78	8.11	-44.77
COC1=CC(C(=O)[O-])=CC=C1NCC1=NC=CC2=CC=CC=C21	REAL300018290508	0	38	-1.0	-53.52	319.39	7.36	-46.16
CCN(C1=CC=CC=C1)C1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C=C1	REAL300018290509	0	51	-1.0	-51.92	416.48	11.85	-40.07
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COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C(F)(F)F)S1	REAL300018290531	0	33	-1.0	-50.68	312.52	7.37	-43.31
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC2=C(C)C=CC=C2N1	REAL300018290532	0	40	-1.0	-52.21	334.50	7.65	-44.56
COC1=CC(C(=O)[O-])=CC=C1NCC1=CSC(C(F)(F)F)=C1	REAL300018290533	0	33	-1.0	-51.06	312.27	7.21	-43.85
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COC1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C=C1OC1CC1	REAL300018290535	0	45	-1.0	-53.97	371.45	7.95	-46.02
COC1=CC(C(=O)[O-])=CC=C1NC1CCC2(CCCC2)CC1	REAL300018290536	0	46	-1.0	-49.83	340.40	8.80	-41.03
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C(F)F)N=C1	REAL300018290537	0	35	-1.0	-53.85	309.67	6.20	-47.65
COC1=CC(C(=O)[O-])=CC=C1NC1CCC2=CC=CC=C2CC1	REAL300018290538	0	43	-1.0	-51.10	334.21	9.19	-41.91
COC1=CC(C(=O)[O-])=CC=C1NCC1=NC=C(Br)S1	REAL300018290539	0	29	-1.0	-50.29	288.14	4.94	-45.35
COC1=CC(C(=O)[O-])=CC=C1NC1CCCC2=CC=CC=C2C1	REAL300018290540	0	43	-1.0	-51.87	336.27	9.29	-42.58
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN(C)N=C1C(F)F	REAL300018290541	0	36	-1.0	-57.22	314.92	5.87	-51.35
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COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC2=C1CCOC2	REAL300018290544	0	41	-1.0	-51.91	331.45	6.99	-44.92
COC1=CC(C(=O)[O-])=CC=C1NCC1CC1C1=CC=C(F)C=C1	REAL300018290545	0	40	-1.0	-52.54	331.75	9.02	-43.52
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COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(S(N)(=O)=O)=C1	REAL300018290547	0	38	-1.0	-58.89	335.83	2.03	-56.86
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC2=CC=C(C)C=C2N1	REAL300018290548	0	40	-1.0	-52.24	334.91	7.66	-44.58
COC1=CC(C(=O)[O-])=CC=C1NCC1=NC=C(C(F)(F)F)S1	REAL300018290549	0	32	-1.0	-50.65	307.30	5.38	-45.27
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COC1=CC(C(=O)[O-])=CC=C1NCC1=CC2=CC(F)=CC=C2O1	REAL300018290554	0	36	-1.0	-52.24	315.95	7.66	-44.58
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(OCC(F)F)C=C1	REAL300018290555	0	40	-1.0	-55.84	346.03	7.62	-48.22
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COC1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C(Br)=C1	REAL300018290557	0	37	-1.0	-52.65	329.60	6.87	-45.78
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COC1=CC(C(=O)[O-])=CC=C1NCC1=CN(C2=CC=C(Cl)C=C2)N=C1C	REAL300018290559	0	43	-1.0	-53.79	378.54	9.37	-44.42
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COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(SC2=CC=CC=C2)C=C1	REAL300018290561	0	44	-1.0	-51.90	382.26	11.18	-40.72
CCC(CC1=CC=C(OC)C(OC)=C1)NC1=CC=C(C(=O)[O-])C=C1OC	REAL300018290562	0	50	-1.0	-58.53	389.76	8.22	-50.31
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC(OC)=C(OC)C=C1C	REAL300018290563	0	44	-1.0	-53.54	357.50	6.99	-46.55
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC(Br)=C(C)S1	REAL300018290564	0	33	-1.0	-50.03	313.21	7.52	-42.51
COC1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C=C1COC1=CC=CC=C1	REAL300018290565	0	51	-1.0	-54.56	419.60	9.81	-44.75
COC1=CC(C(=O)[O-])=CC=C1NCCC1=CC=C(F)C=C1F	REAL300018290566	0	36	-1.0	-52.36	315.02	7.97	-44.39
COC1=CC=C(CC(C)NC2=CC=C(C(=O)[O-])C=C2OC)C(C)=C1OC	REAL300018290567	0	50	-1.0	-57.66	396.84	8.42	-49.24
COC1=CC=C(N2C=C(CNC3=CC=C(C(=O)[O-])C=C3OC)C=N2)C=C1	REAL300018290568	0	44	-1.0	-55.42	369.98	7.58	-47.84
COC1=CC(C(=O)[O-])=CC=C1NC(C)CCC1=CSC=C1	REAL300018290569	0	39	-1.0	-51.43	332.93	8.37	-43.06
COCCC1=CC=C(OCC(C)NC2=CC=C(C(=O)[O-])C=C2OC)C=C1	REAL300018290570	0	50	-1.0	-52.98	405.53	7.97	-45.01
CCC(CC1=CC=C(Br)C=C1)NC1=CC=C(C(=O)[O-])C=C1OC	REAL300018290571	0	42	-1.0	-54.15	352.32	9.64	-44.51
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN(C2=CC=CC=C2Cl)N=C1C	REAL300018290572	0	43	-1.0	-56.40	373.01	9.51	-46.89
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(N(C)CC2=CC=CS2)C=C1	REAL300018290573	0	48	-1.0	-52.15	401.91	10.44	-41.71
COC1=CC(C(=O)[O-])=CC=C1NC1CCCC(C2=CC=C(Cl)C=C2)C1	REAL300018290574	0	46	-1.0	-51.17	376.42	10.62	-40.55
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC(C2=CC=CC=N2)=NN1	REAL300018290575	0	39	-1.0	-55.63	337.84	5.31	-50.32
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN=C2C(=C1)C=NN2C	REAL300018290576	0	38	-1.0	-55.73	325.96	6.21	-49.52
COC1=CC(C(=O)[O-])=CC=C1NC(C)CCC1=CC=C(F)C=C1F	REAL300018290577	0	42	-1.0	-52.15	354.81	9.54	-42.61
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(Br)C=C1SC	REAL300018290578	0	37	-1.0	-51.37	340.60	8.58	-42.79
CCC(CC1=CC=C(C(F)(F)F)C=C1)NC1=CC=C(C(=O)[O-])C=C1OC	REAL300018290579	0	45	-1.0	-56.92	381.15	10.62	-46.30
COCC(CC1CCOCC1)NC1=CC=C(C(=O)[O-])C=C1OC	REAL300018290580	0	47	-1.0	-52.26	361.44	6.16	-46.10
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN=C(N2CCN(C)CC2)N=C1	REAL300018290581	0	48	-1.0	-53.74	385.03	5.36	-48.38
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN=C(N2CC[NH+](C)CC2)N=C1	REAL300018290581	1	49	0.0	-80.18	387.92	7.73	-72.45
COC1=CC(C(=O)[O-])=CC=C1NC1CC=C(C2=CC=C(Cl)C=C2)CC1	REAL300018290582	0	44	-1.0	-50.85	372.45	10.73	-40.12
COC1=CC(C(=O)[O-])=CC=C1NCC1=C(C2CC2)N(C2=CC=CC=C2)N=N1	REAL300018290583	0	46	-1.0	-56.80	385.05	8.74	-48.06
COC1=CC(C(=O)[O-])=CC=C1NCC1=NC2=CC(C(F)(F)F)=CC=C2N1C	REAL300018290584	0	42	-1.0	-55.11	367.02	8.39	-46.72
COC1=CC(C(=O)[O-])=CC=C1NCC1=NC2=C(CC(C)CC2)S1	REAL300018290585	0	42	-1.0	-51.84	350.98	7.43	-44.41
COC1=CC(C(=O)[O-])=CC=C1NC1CCC2COCCC2C1	REAL300018290586	0	44	-1.0	-51.13	330.74	6.89	-44.24
COC1=CC(C(=O)[O-])=CC=C1NC1CC2(C1)COC(C)(C)C2	REAL300018290587	0	44	-1.0	-51.89	345.21	6.73	-45.16
COC1=CC(C(=O)[O-])=CC=C1NC1CCOC2=CC=CC=C2C1	REAL300018290588	0	41	-1.0	-50.89	328.54	7.51	-43.38
COC1=CC(C(=O)[O-])=CC=C1NC1CCCC2=C(C=CS2)C1	REAL300018290589	0	40	-1.0	-51.27	328.83	8.46	-42.81
COC1=CC(C(=O)[O-])=CC=C1NCC1=C2C(=CC=C1)N=CN2C	REAL300018290590	0	39	-1.0	-53.90	322.12	8.52	-45.38
COC1=CC=C(C)C(CNC2=CC=C(C(=O)[O-])C=C2OC)=C1	REAL300018290591	0	40	-1.0	-52.12	328.27	7.09	-45.03
COC1=CC(C(=O)[O-])=CC=C1NCC1=NOC(C2CCC2)=C1	REAL300018290592	0	39	-1.0	-52.32	326.81	7.31	-45.01
COC1=CC(C(=O)[O-])=CC=C1NCC1=NOC(C2(C)CC2)=C1	REAL300018290593	0	39	-1.0	-52.30	329.22	7.21	-45.09
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN=C2CCCCCN12	REAL300018290594	0	43	-1.0	-53.14	337.73	7.47	-45.67
COC1=CC=C2SC(CNC3=CC=C(C(=O)[O-])C=C3OC)=CC2=C1	REAL300018290595	0	40	-1.0	-52.78	348.59	7.90	-44.88
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC(C2=CC=CC=C2)=NO1	REAL300018290596	0	39	-1.0	-54.27	336.62	8.24	-46.03
CCN1CCC2=CC(CNC3=CC=C(C(=O)[O-])C=C3OC)=CC=C21	REAL300018290597	0	45	-1.0	-51.40	358.56	7.58	-43.82
COC1=CC(C(=O)[O-])=CC=C1NC1CCC2(COC(C)(C)C2)CC1	REAL300018290598	0	50	-1.0	-51.53	368.30	7.54	-43.99
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(SC)C(Cl)=C1	REAL300018290599	0	37	-1.0	-52.25	336.88	8.55	-43.70
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C2CC2)C(C)=C1	REAL300018290600	0	43	-1.0	-50.69	348.08	9.71	-40.98
COC1=CC=CC2=C1CCCC(NC1=CC=C(C(=O)[O-])C=C1OC)C2	REAL300018290601	0	47	-1.0	-52.15	363.78	8.67	-43.48
CCOC1=CC(CNC2=CC=C(C(=O)[O-])C=C2OC)=CC=N1	REAL300018290602	0	39	-1.0	-52.56	330.60	4.72	-47.84
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C)C(C2CC2)=C1	REAL300018290603	0	43	-1.0	-50.78	348.09	9.71	-41.07
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(N2C=CC(C)=N2)C=C1C	REAL300018290604	0	46	-1.0	-55.63	379.10	9.57	-46.06
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C(F)(F)C(F)(F)F)C=C1	REAL300018290605	0	39	-1.0	-50.85	352.85	8.96	-41.89
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(N2C=C(Cl)C=N2)C=C1C	REAL300018290606	0	43	-1.0	-53.68	374.31	9.51	-44.17
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(N2C=C(Cl)C(C)=N2)C=C1	REAL300018290607	0	43	-1.0	-54.17	378.57	9.36	-44.81
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN=C(C2CCOCC2)O1	REAL300018290608	0	43	-1.0	-53.19	353.94	3.54	-49.65
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C2OC(C)C(C)C2=C1	REAL300018290609	0	44	-1.0	-52.26	355.05	8.18	-44.08
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C)C(OC(F)F)=C1	REAL300018290610	0	40	-1.0	-54.20	340.99	7.40	-46.80
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC(C(C)C)=CC=C1O	REAL300018290611	0	43	-1.0	-51.52	351.92	6.18	-45.34
COC1=CC(C(=O)[O-])=CC=C1NCC1=C(C)C(C(F)(F)F)=NN1	REAL300018290612	0	36	-1.0	-52.05	321.34	4.98	-47.07
COC1=CC(C(=O)[O-])=CC=C1NCC1=NC(C2CC2)=CS1	REAL300018290613	0	36	-1.0	-52.09	317.29	6.28	-45.81
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN(CC2CC2)N=N1	REAL300018290614	0	39	-1.0	-57.19	331.19	5.97	-51.22
COC1=CC(C(=O)[O-])=CC=C1NCC1=NC2=C(CCCC2)N1	REAL300018290615	0	40	-1.0	-54.45	324.61	6.12	-48.33
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C2COCCC2=C1	REAL300018290616	0	41	-1.0	-51.74	335.39	7.17	-44.57
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN=CC(C2=CC=CN=C2)=C1	REAL300018290617	0	41	-1.0	-55.09	345.94	6.93	-48.16
COC1=CC(C(=O)[O-])=CC=C1NC1CC(COCC2=CC=CC=C2)C1	REAL300018290618	0	47	-1.0	-53.77	384.04	9.21	-44.56
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(SC)=C1	REAL300018290619	0	37	-1.0	-52.16	321.87	8.09	-44.07
COC1=CC(C(=O)[O-])=CC=C1NC1CCC2=CC(Cl)=CC=C2C1	REAL300018290620	0	40	-1.0	-50.83	337.65	9.30	-41.53
COC1=CC(C(=O)[O-])=CC=C1NC1CC(C2=CC=CC=C2Br)C1	REAL300018290621	0	40	-1.0	-51.49	342.62	9.45	-42.04
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(CC2CC2)S1	REAL300018290622	0	40	-1.0	-50.27	346.86	9.31	-40.96
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(OC2CC2)C=C1	REAL300018290623	0	41	-1.0	-52.06	342.20	8.05	-44.01
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(OC(F)(F)F)C=C1F	REAL300018290624	0	37	-1.0	-51.17	333.21	6.89	-44.28
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300018290625	0	39	-1.0	-51.65	352.86	8.96	-42.69
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(N2C=CN=C2C)C=C1C	REAL300018290626	0	46	-1.0	-54.09	378.52	10.26	-43.83
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(N2C=NC(C)=C2C)C=C1	REAL300018290627	0	46	-1.0	-54.73	379.40	10.69	-44.04
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C2CC2)C(C2CC2)=C1	REAL300018290628	0	47	-1.0	-50.70	376.61	11.11	-39.59
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(CC[NH+](C)C)C=C1	REAL300018290629	0	48	0.0	-80.08	382.50	9.82	-70.26
COC1=CC(C(=O)[O-])=CC=C1NCC1=C(C)C2=CC(F)=CC=C2O1	REAL300018290630	0	39	-1.0	-51.94	336.36	8.29	-43.65
COC1=CC(C(=O)[O-])=CC=C1NC(C)CC1=CC=C(Cl)C=C1F	REAL300018290631	0	39	-1.0	-52.72	343.28	9.18	-43.54
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC(C2=CC=CC=C2)=NN1C	REAL300018290632	0	43	-1.0	-54.05	361.73	8.19	-45.86
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN=CC(C(C)(C)C)=C1	REAL300018290633	0	44	-1.0	-51.30	353.06	7.58	-43.72
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC2=C(Br)C=CC=C2S1	REAL300018290634	0	36	-1.0	-51.95	339.48	9.18	-42.77
COC1=CC(C(=O)[O-])=CC=C1NCC1=NN(CC(F)(F)F)C=C1	REAL300018290635	0	36	-1.0	-57.90	323.94	6.14	-51.76
COC1=CC(C(=O)[O-])=CC=C1NCC1=NC2=C(CCCC2)N1C	REAL300018290636	0	43	-1.0	-54.81	345.24	7.73	-47.08
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC2=CC=CC=C2C=N1	REAL300018290637	0	38	-1.0	-54.20	322.82	7.50	-46.70
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C)C(OC)=N1	REAL300018290638	0	39	-1.0	-53.23	328.96	4.45	-48.78
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(C(F)F)=C1F	REAL300018290639	0	36	-1.0	-57.81	320.25	8.02	-49.79
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC2=C1COCC2	REAL300018290640	0	41	-1.0	-52.16	331.47	7.01	-45.15
CCOC1=CC=C(Cl)C=C1CNC1=CC=C(C(=O)[O-])C=C1OC	REAL300018290641	0	40	-1.0	-51.94	348.67	7.85	-44.09
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC2=C(CCCC2)O1	REAL300018290642	0	40	-1.0	-51.85	325.94	7.90	-43.95
CCC(C)N1N=CC=C1CNC1=CC=C(C(=O)[O-])C=C1OC	REAL300018290643	0	42	-1.0	-50.99	342.96	6.83	-44.16
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN(C2CCCCC2)N=C1	REAL300018290644	0	46	-1.0	-52.83	366.31	8.12	-44.71
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(C(C)(C)C)=C1OC	REAL300018290645	0	49	-1.0	-51.87	375.66	8.79	-43.08
COC1=CC(C(=O)[O-])=CC=C1NCC1=NC(Br)=CN1C	REAL300018290646	0	33	-1.0	-54.52	303.02	5.90	-48.62
COC1=CC(C)=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C=N1	REAL300018290647	0	39	-1.0	-52.17	326.26	4.48	-47.69
COC1=CC(C(=O)[O-])=CC=C1NCC1=NC2=CC=CC=C2S1	REAL300018290648	0	35	-1.0	-53.87	313.32	6.52	-47.35
COC1=CC=CC(C2CC(NC3=CC=C(C(=O)[O-])C=C3OC)C2)=C1	REAL300018290649	0	44	-1.0	-52.91	354.36	8.25	-44.66
COC1=CC(C(=O)[O-])=CC=C1NC1CC(C2=NC(C)=NO2)C1	REAL300018290650	0	38	-1.0	-54.98	320.20	4.68	-50.30
COC1=CC(C(=O)[O-])=CC=C1NC1CC(C2CCOCC2)C1	REAL300018290651	0	44	-1.0	-51.28	342.44	6.91	-44.37
COC1=CC(C(=O)[O-])=CC=C1NCC=CC1=CC=C2OCOC2=C1	REAL300018290652	0	40	-1.0	-54.52	338.76	7.03	-47.49
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(CC2CCC2)C=C1	REAL300018290653	0	46	-1.0	-50.42	372.73	10.60	-39.82
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C(F)(F)C(F)(F)OC)C=C1	REAL300018290654	0	43	-1.0	-52.44	377.86	7.85	-44.59
COC1=CC=C(CC(C)NC2=CC=C(C(=O)[O-])C=C2OC)C(C)=C1	REAL300018290655	0	46	-1.0	-54.84	366.05	8.40	-46.44
CCC1=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C=NN1CC	REAL300018290656	0	42	-1.0	-53.30	344.41	6.97	-46.33
COC1=CC(C(=O)[O-])=CC=C1NCC1=C(C)OC=C1C(F)(F)F	REAL300018290657	0	36	-1.0	-52.79	322.35	6.83	-45.96
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(C(C)(F)F)=C1	REAL300018290658	0	39	-1.0	-52.29	334.86	8.60	-43.69
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C2=CSC=C2)N=C1	REAL300018290659	0	39	-1.0	-53.41	344.59	7.86	-45.55
COC1=CC=C(CCC(C)NC2=CC=C(C(=O)[O-])C=C2OC)C(C)=C1	REAL300018290660	0	49	-1.0	-53.27	387.68	9.21	-44.06
COC1=CC(C(=O)[O-])=CC=C1NC1CC2CCCCCC2C1	REAL300018290661	0	46	-1.0	-50.22	342.33	9.04	-41.18
COC1=CC(C(=O)[O-])=CC=C1NC1CCC(C)C2=CC=CC=C2C1	REAL300018290662	0	46	-1.0	-51.67	352.30	9.73	-41.94
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C2=CSC=C2)C=C1	REAL300018290663	0	40	-1.0	-51.55	347.23	9.50	-42.05
CCOC1=CC(CCC(C)NC2=CC=C(C(=O)[O-])C=C2OC)=CC=C1O	REAL300018290664	0	50	-1.0	-54.60	405.06	7.49	-47.11
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC2=CC(Cl)=CC=C21	REAL300018290665	0	39	-1.0	-51.63	341.19	9.69	-41.94
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300018290666	0	44	-1.0	-52.87	387.08	10.44	-42.43
COC1=CC=CC(OC2=CC=C(CNC3=CC=C(C(=O)[O-])C=C3OC)C=C2)=C1	REAL300018290667	0	48	-1.0	-53.65	399.85	9.23	-44.42
COC1=CC=CC=C1OC1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C=C1	REAL300018290668	0	48	-1.0	-55.11	400.95	9.86	-45.25
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(SC(F)(F)F)=C1	REAL300018290669	0	37	-1.0	-50.67	338.06	8.53	-42.14
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(OCC2=CC=C(Cl)C=C2)=C1	REAL300018290670	0	47	-1.0	-53.30	409.66	10.88	-42.42
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C2CCOCC2=C1	REAL300018290671	0	41	-1.0	-51.84	335.36	7.17	-44.67
COC1=CC(C(=O)[O-])=CC=C1NCC1=C(C)C2=CC=C(F)C=C2S1	REAL300018290672	0	39	-1.0	-51.48	343.07	9.18	-42.30
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC(C2=CC=NC=C2)=NN1	REAL300018290673	0	39	-1.0	-54.25	336.28	5.24	-49.01
COC1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C=C1OCCO	REAL300018290674	0	45	-1.0	-56.57	373.63	4.12	-52.45
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC2=CN=CC=C2C=C1	REAL300018290675	0	38	-1.0	-53.17	322.65	7.56	-45.61
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(OCC2CCCO2)C(OC)=C1	REAL300018290676	0	52	-1.0	-56.43	419.34	7.71	-48.72
COC1=CC(C(=O)[O-])=CC=C1NCC1=C2OC(C)=CC2=CC=C1	REAL300018290677	0	39	-1.0	-54.30	330.90	8.23	-46.07
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C(F)(F)F)C=C1F	REAL300018290678	0	36	-1.0	-51.91	325.96	8.11	-43.80
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(OC(C)C)C(F)=C1	REAL300018290679	0	43	-1.0	-53.61	357.18	8.00	-45.61
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC(C)=NN1C1CCCC1	REAL300018290680	0	46	-1.0	-51.29	369.74	8.14	-43.15
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=NN1CC(F)F	REAL300018290681	0	36	-1.0	-53.72	310.99	6.24	-47.48
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN(C2=CC=CC(F)=C2)N=C1	REAL300018290682	0	40	-1.0	-54.33	346.90	8.35	-45.98
COC1=CC(C(=O)[O-])=CC=C1NCC1=NN(C2CCC2)C=C1	REAL300018290683	0	40	-1.0	-54.30	327.77	6.64	-47.66
COC1=CC(C(=O)[O-])=CC=C1NCC1=NN(CC(F)F)C=C1	REAL300018290684	0	36	-1.0	-54.93	319.06	5.93	-49.00
COC1=CC(C(=O)[O-])=CC=C1NCC1=NN(C2CC2(F)F)C=C1	REAL300018290685	0	37	-1.0	-58.97	327.57	6.51	-52.46
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC(Br)=CC2=CC=CN=C21	REAL300018290686	0	38	-1.0	-54.49	343.01	8.17	-46.32
COC1=CC(C(=O)[O-])=CC=C1NCC1=NN(C2CCCC2)C=C1	REAL300018290687	0	43	-1.0	-53.89	347.45	7.42	-46.47
COC1=CC(C(=O)[O-])=CC=C1NCC1=C2OC=CC2=C(F)C=C1	REAL300018290688	0	36	-1.0	-53.78	315.42	7.47	-46.31
COC1=CC(C(=O)[O-])=CC=C1NCC1=C2OC=CC2=CC(Cl)=C1	REAL300018290689	0	36	-1.0	-52.69	325.73	7.91	-44.78
COC1=CC=CC(C[NH+]2CCC(NC3=CC=C(C(=O)[O-])C=C3OC)CC2)=C1	REAL300018290690	0	53	0.0	-80.99	407.36	9.36	-71.63
COC1=CC=C2SC(CNC3=CC=C(C(=O)[O-])C=C3OC)=NC2=C1	REAL300018290691	0	39	-1.0	-55.20	342.85	5.80	-49.40
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN=C2C=C(Br)C=CN12	REAL300018290692	0	36	-1.0	-52.96	329.82	8.12	-44.84
COC1=CC(C(=O)[O-])=CC=C1NCC1=NN(C)C(C2=CC=CO2)=C1	REAL300018290693	0	40	-1.0	-55.40	343.29	6.39	-49.01
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C2CCCCC2)C=C1	REAL300018290694	0	49	-1.0	-50.13	383.51	10.89	-39.24
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN(C2CCC2)N=C1C	REAL300018290695	0	43	-1.0	-53.41	351.15	7.42	-45.99
COC1=CC=CC=C1C=CCNC1=CC=C(C(=O)[O-])C=C1OC	REAL300018290696	0	41	-1.0	-53.32	341.07	7.73	-45.59
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C2=CC=CC=N2)N=C1	REAL300018290697	0	41	-1.0	-55.00	350.84	7.42	-47.58
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC(C2=CC=CO2)=NN1C	REAL300018290698	0	40	-1.0	-55.19	344.97	6.32	-48.87
COC1=CC(C(=O)[O-])=CC=C1NC1CCC[N@@H+](C(C)(C)C)C1	REAL300018290699	0	48	0.0	-72.28	344.27	8.31	-63.97
COC1=CC(C(=O)[O-])=CC=C1NC1CCC[N@H+](C(C)(C)C)C1	REAL300018290699	1	48	0.0	-72.23	344.34	8.31	-63.92
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(CC2=CC=CC=C2)C=C1	REAL300018290700	0	46	-1.0	-51.83	384.45	11.54	-40.29
COC1=CC(C(=O)[O-])=CC=C1NC1CC(C2=CC=C(OC(F)(F)F)C=C2)C1	REAL300018290701	0	44	-1.0	-52.47	370.85	8.74	-43.73
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC(C2=CC=CC=C2)=CC=N1	REAL300018290702	0	42	-1.0	-53.84	351.25	8.66	-45.18
COC1=CC(C(=O)[O-])=CC=C1NC1CCC(C2=CC=C(C)C=C2)CC1	REAL300018290703	0	49	-1.0	-52.37	376.63	11.10	-41.27
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(OC(F)(F)F)C(Cl)=C1	REAL300018290704	0	37	-1.0	-51.20	343.69	7.42	-43.78
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(C2CC(F)(F)C2(F)F)=C1	REAL300018290705	0	43	-1.0	-53.98	370.24	9.90	-44.08
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C2SC=CC2=C1	REAL300018290706	0	36	-1.0	-51.58	318.58	8.44	-43.14
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(C2=CC=NC=C2)C=C1	REAL300018290707	0	42	-1.0	-53.35	351.07	8.74	-44.61
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC(C)=C1C(F)(F)F	REAL300018290708	0	39	-1.0	-53.20	328.05	8.95	-44.25
CCC(C)C1=CC=C(CNC2=CC=C(C(=O)[O-])C=C2OC)C=C1	REAL300018290709	0	45	-1.0	-50.34	360.33	9.67	-40.67
COC1=CC(C(=O)[O-])=CC=C1NC1CCC2(C1)CCOCC2	REAL300018290710	0	44	-1.0	-50.80	333.12	6.48	-44.32
COC1=CC(C(=O)[O-])=CC=C1NCC1=NC=C(CC2=CC=CC=C2)N1C	REAL300018290711	0	46	-1.0	-54.83	381.13	9.57	-45.26
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=CC2=C1CCCC2	REAL300018290712	0	43	-1.0	-50.56	340.16	9.39	-41.17
COC1=CC(C(=O)[O-])=CC=C1NCC(C)=CC1=CC(F)=CC(F)=C1	REAL300018290713	0	40	-1.0	-51.05	341.53	8.97	-42.08
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(Br)C(F)=C1OC	REAL300018290714	0	37	-1.0	-53.30	338.35	7.12	-46.18
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(N2C=CN=N2)C=C1	REAL300018290715	0	39	-1.0	-57.79	334.03	6.99	-50.80
COC1=CC(C(=O)[O-])=CC=C1NCC1=C(C)C2=CC=CC=C2C=C1	REAL300018290716	0	42	-1.0	-51.95	340.96	9.94	-42.01
COC1=CC(C(=O)[O-])=CC=C1NCC1=CN(C(C)(C)C)N=C1C(C)C	REAL300018290717	0	51	-1.0	-53.01	406.85	8.72	-44.29
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC2=CC=CC=C2C(Br)=C1	REAL300018290718	0	39	-1.0	-52.06	346.21	9.86	-42.20
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C2NC=CC2=C1OC	REAL300018290719	0	41	-1.0	-55.92	342.95	6.46	-49.46
COC1=CC(C(=O)[O-])=CC=C1NCC1=CC=C(N2CCC(O)C2)C=C1	REAL300018290720	0	46	-1.0	-52.91	369.26	4.09	-48.82
CCCN1N=CC(CNC2=CC=C(C(=O)[O-])C=C2OC)=C1C	REAL300018290721	0	42	-1.0	-53.33	346.47	6.93	-46.40
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CCCC(CCC1=CC=CC=C1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018290741	0	54	0.0	-53.01	389.14	12.97	-40.04
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CC(CCC1=CC=C2OCOC2=C1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018290744	0	51	0.0	-58.17	397.50	11.10	-47.07
CC(CCC1=CC=C(O)C=C1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018290745	0	49	0.0	-55.26	382.49	9.59	-45.67
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CC(CCC1=CC=C(OC(F)F)C=C1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018290747	0	52	0.0	-59.48	410.10	11.88	-47.60
COC1=CC=C(CCC(C)[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018290748	0	52	0.0	-54.85	400.97	11.74	-43.11
CC(CCC1=CC=CO1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018290749	0	45	0.0	-54.43	352.78	10.57	-43.86
CC(CC1=CC=C(F)C=C1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018290750	0	45	0.0	-60.08	355.17	11.57	-48.51
CC(CCN1C=CC=N1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018290751	0	45	0.0	-56.13	351.84	9.48	-46.65
CC(CC1=CC=C(Cl)C=C1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018290752	0	45	0.0	-58.87	365.49	12.02	-46.85
CC(CCC1=CC=C(F)C=C1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018290753	0	48	0.0	-55.91	377.87	12.51	-43.40
CC=CCOC1=CC=C(CCC(C)[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018290754	0	59	0.0	-54.85	457.43	14.11	-40.74
CC(CC1CCOCC1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018290755	0	49	0.0	-53.48	336.43	8.41	-45.07
CC(CCC1CCCCC1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018290756	0	54	0.0	-51.35	385.98	12.29	-39.06
CC(CCC1=CC=CC=C1F)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018290757	0	48	0.0	-52.13	377.32	12.49	-39.64
CC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018290758	0	48	0.0	-61.28	387.42	12.51	-48.77
CC(C)C1=CC=C(CC[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018290759	0	51	0.0	-55.73	396.65	13.01	-42.72
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CC1=CN2C=C(CNC(CCC(=O)[O-])C3=CC=CC=C3)N=C2C=C1	REAL300018290762	1	44	-1.0	-52.67	364.41	10.53	-42.14
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CC(C)N1C=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)N=N1	REAL300018290768	1	44	0.0	-58.38	351.97	8.19	-50.19
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CC1=CC=CC=C1N1C=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)N=N1	REAL300018290770	1	48	0.0	-58.71	383.34	10.92	-47.79
CCOC1CC([NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C1SC	REAL300018290771	0	47	0.0	-48.03	377.75	9.89	-38.14
COCCOCC1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018290772	0	53	0.0	-57.48	425.42	10.27	-47.21
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COC1=CC=C(F)C=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018290775	0	43	0.0	-51.79	349.43	9.74	-42.05
CC1(C2=CC=CC=C2)CC([NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C1	REAL300018290776	0	49	0.0	-54.42	372.19	12.56	-41.86
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CC(C)C1=CC=C(C2(O)CCC([NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)CC2)C=C1	REAL300018290779	0	62	0.0	-55.02	448.60	12.15	-42.87
CS(=O)(=O)CC1CCC([NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)CC1	REAL300018290780	0	51	0.0	-58.85	386.06	8.19	-50.66
COCC1CCC([NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)CC1	REAL300018290781	0	49	0.0	-51.91	367.38	9.42	-42.49
CC1=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)N2C(C3CC3)=CSC2=N1	REAL300018290782	0	49	0.0	-56.63	393.69	12.20	-44.43
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O=C([O-])CCC([NH2+]CC1=CC=NN1C1CCCC1)C1=CC=CC=C1	REAL300018290784	0	49	0.0	-57.89	381.01	10.79	-47.10
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COC1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1OC	REAL300018290794	0	47	0.0	-59.85	373.66	9.50	-50.35
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CC1=CCCC(C)C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018290850	0	49	0.0	-51.15	357.79	11.47	-39.68
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CC1(C2=CC=CC=C2)CCC([NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C1	REAL300018290854	0	52	0.0	-53.45	382.71	12.57	-40.88
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CC(C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1)C1=CC=CC(Cl)=C1	REAL300018290861	0	45	0.0	-56.89	367.94	12.14	-44.75
CC(C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1)C1=CC=C(F)C=C1	REAL300018290862	0	45	0.0	-62.23	356.60	11.52	-50.71
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CC1=CC(C(F)(F)F)=CC=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018290865	0	45	0.0	-57.67	364.66	11.76	-45.91
O=C([O-])CCC([NH2+]C1CCC2(CCCO2)CC1)C1=CC=CC=C1	REAL300018290866	0	50	0.0	-54.34	358.21	9.32	-45.02
COC1=CC=C2N=C(C[NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)SC2=C1	REAL300018290867	0	45	0.0	-56.20	376.57	9.12	-47.08
COC1=CC=C2N=C(CNC(CCC(=O)[O-])C3=CC=CC=C3)SC2=C1	REAL300018290867	1	44	-1.0	-49.36	377.71	8.17	-41.19
COC1=CC=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=N1	REAL300018290868	0	42	0.0	-55.02	342.08	6.97	-48.05
COC1=CC=CC(CNC(CCC(=O)[O-])C2=CC=CC=C2)=N1	REAL300018290868	1	41	-1.0	-52.28	341.99	5.74	-46.54
CC(CC1=CC=C(Br)C=C1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018290869	0	45	0.0	-58.91	370.06	12.12	-46.79
O=C([O-])CCC([NH2+]CC1=CC(Br)=C(Cl)S1)C1=CC=CC=C1	REAL300018290870	0	36	0.0	-57.31	342.58	10.61	-46.70
CC(C)(C)N1C=C(CNC(CCC(=O)[O-])C2=CC=CC=C2)N=N1	REAL300018290871	0	46	-1.0	-53.05	372.70	7.80	-45.25
CC(C)(C)N1C=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)N=N1	REAL300018290871	1	47	0.0	-58.34	371.68	8.76	-49.58
CCN(C)C1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=N1	REAL300018290872	0	49	0.0	-57.01	385.37	11.09	-45.92
COCCN(C)C1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=N1	REAL300018290873	0	53	0.0	-57.23	416.75	10.28	-46.95
CC(C)N(C)C1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=N1	REAL300018290874	0	52	0.0	-56.55	401.75	11.59	-44.96
O=C([O-])CCC([NH2+]CC1=CC=C(OCC2CC2)C=C1)C1=CC=CC=C1	REAL300018290875	0	50	0.0	-56.58	398.02	12.11	-44.47
O=C([O-])CCC([NH2+]CC1=NC=CN1C1=CC=CC=C1)C1=CC=CC=C1	REAL300018290876	0	46	0.0	-54.24	370.01	11.95	-42.29
O=C([O-])CCC(NCC1=NC=CN1C1=CC=CC=C1)C1=CC=CC=C1	REAL300018290876	1	45	-1.0	-50.31	365.10	11.24	-39.07
CC(C)=CCCC(C)CC[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018290877	0	54	0.0	-53.96	407.06	12.73	-41.23
CC(C)C1CC([NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)CS1	REAL300018290878	0	46	0.0	-55.28	352.82	10.70	-44.58
COC1=CC=C(CCC(C)[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1O	REAL300018290879	0	53	0.0	-58.47	405.52	9.26	-49.21
O=C([O-])CCC([NH2+]C1CCN(CC2=CC=CC=C2)CC1)C1=CC=CC=C1	REAL300018290880	0	54	0.0	-52.53	406.06	10.70	-41.83
O=C([O-])CCC([NH2+]C1CC[NH+](CC2=CC=CC=C2)CC1)C1=CC=CC=C1	REAL300018290880	1	55	1.0	-109.65	408.90	12.99	-96.66
CC(C)(C)C1CCC([NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)CC1	REAL300018290881	0	54	0.0	-50.20	382.40	11.70	-38.50
O=C([O-])CCC([NH2+]C1CCC(C2=CC=CC=C2)CC1)C1=CC=CC=C1	REAL300018290882	0	52	0.0	-52.85	390.84	13.15	-39.70
CCCC1CCC([NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)CC1	REAL300018290883	0	51	0.0	-48.67	367.75	11.93	-36.74
O=C([O-])CCC([NH2+]C1CCCN(CC2=CC=CC=C2)C1)C1=CC=CC=C1	REAL300018290884	0	54	0.0	-50.01	397.15	10.20	-39.81
O=C([O-])CCC([NH2+]C1CCN(C2=CC=CC=C2)CC1)C1=CC=CC=C1	REAL300018290885	0	51	0.0	-54.59	382.17	10.61	-43.98
O=C([O-])CCC([NH2+]C1CCCC(C2CC2)C1)C1=CC=CC=C1	REAL300018290886	0	49	0.0	-51.18	364.44	11.76	-39.42
CC1(C2=CC=CC=C2)CCC([NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)CC1	REAL300018290887	0	55	0.0	-53.21	393.43	13.48	-39.73
O=C([O-])CCC([NH2+]CC1=CC=C(Cl)C(Br)=C1)C1=CC=CC=C1	REAL300018290888	0	39	0.0	-59.99	351.04	11.38	-48.61
O=C([O-])CCC([NH2+]CC1=CC=CC(Cl)=C1[O-])C1=CC=CC=C1	REAL300018290889	0	39	-1.0	-63.18	337.15	8.83	-54.35
O=C([O-])CCC([NH2+]CC1=CC(Cl)=CC(F)=C1[O-])C1=CC=CC=C1	REAL300018290890	0	39	-1.0	-64.61	342.91	8.93	-55.68
O=C([O-])CCC([NH2+]C1CC2CC1C1CCCC21)C1=CC=CC=C1	REAL300018290891	0	50	0.0	-50.08	353.72	11.54	-38.54
O=C([O-])CCC([NH2+]CC1=NN(C(F)F)C=C1)C1=CC=CC=C1	REAL300018290892	0	39	0.0	-56.93	330.47	8.16	-48.77
O=C([O-])CCC(NCC1=NN(C(F)F)C=C1)C1=CC=CC=C1	REAL300018290892	1	38	-1.0	-50.63	331.53	7.20	-43.43
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CC1=CC=C(F)C=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018290894	0	42	0.0	-54.94	332.25	10.83	-44.11
COC1=CC(Br)=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1O	REAL300018290895	0	44	0.0	-54.45	366.57	7.89	-46.56
COC1=CC(Br)=C(CNC(CCC(=O)[O-])C2=CC=CC=C2)C=C1O	REAL300018290895	1	43	-1.0	-48.98	370.66	6.75	-42.23
O=C([O-])CCC([NH2+]CC1=CC(F)=CC=C1O)C1=CC=CC=C1	REAL300018290896	0	40	0.0	-55.23	330.94	7.59	-47.64
CCC1=NOC(C2CCC([NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)CC2)=N1	REAL300018290897	0	53	0.0	-64.26	406.57	9.35	-54.91
CC(C)C1CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)CCO1	REAL300018290898	0	52	0.0	-55.46	385.87	10.36	-45.10
CCC1CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)CCO1	REAL300018290899	0	49	0.0	-55.37	368.85	9.82	-45.55
CC1=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=CC=C1Cl	REAL300018290900	0	42	0.0	-57.34	350.38	11.40	-45.94
O=C([O-])CCC([NH2+]CC1=CC=C(OC2=CC=CC=C2)O1)C1=CC=CC=C1	REAL300018290901	0	47	0.0	-58.58	381.33	12.03	-46.55
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O=C([O-])CCC([NH2+]CC1=CSC(Br)=C1)C1=CC=CC=C1	REAL300018291311	0	36	0.0	-56.61	326.57	9.99	-46.62
O=C([O-])CCC([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1=CC=CC=C1	REAL300018291312	0	50	0.0	-58.55	388.84	10.22	-48.33
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O=C([O-])CCC([NH2+]CC1=C2C=CNC2=CC=C1)C1=CC=CC=C1	REAL300018291314	0	43	0.0	-52.96	345.50	10.31	-42.65
O=C([O-])CCC([NH2+]CC1=CC=C2C=CNC2=C1)C1=CC=CC=C1	REAL300018291315	0	43	0.0	-56.90	346.28	10.33	-46.57
CC(CC1=CC=CS1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291316	0	42	0.0	-48.40	339.95	10.80	-37.60
O=C([O-])CCC([NH2+]CC1=CC=CC2=C1OC(F)(F)O2)C1=CC=CC=C1	REAL300018291317	0	42	0.0	-58.21	354.46	9.40	-48.81
CC1(C)CCC2=CC(C[NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)=CC=C2O1	REAL300018291318	0	53	0.0	-56.21	405.54	12.13	-44.08
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291319	0	54	0.0	-51.47	387.69	13.02	-38.45
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O=C([O-])CCC([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1=CC=CC=C1	REAL300018291321	0	48	0.0	-61.11	383.68	11.81	-49.30
C[NH+]1CCN(C2=CC=C(C[NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)C=C2)CC1	REAL300018291322	0	57	1.0	-90.43	427.00	11.39	-79.04
CN1CCN(C2=CC=C(C[NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)C=C2)CC1	REAL300018291322	1	56	0.0	-55.11	424.10	9.01	-46.10
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O=C([O-])CCC([NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1)C1=CC=CC=C1	REAL300018291325	0	54	0.0	-53.02	423.42	11.40	-41.62
O=C([O-])CCC([NH2+]C1CCN(CC2=CC=CC=C2Cl)CC1)C1=CC=CC=C1	REAL300018291326	0	54	0.0	-51.66	421.94	11.34	-40.32
O=C([O-])CCC([NH2+]C1CCN(CC2=CC=CC=N2)CC1)C1=CC=CC=C1	REAL300018291327	0	53	0.0	-53.56	401.43	9.23	-44.33
O=C([O-])CCC([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC=CC=C1	REAL300018291328	0	46	0.0	-61.53	380.16	11.59	-49.94
O=C([O-])CCC([NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=CC=CC=C1	REAL300018291329	0	46	0.0	-61.04	390.48	12.04	-49.00
CC(C)(C)N1C=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=N1	REAL300018291330	0	48	0.0	-56.51	377.34	10.01	-46.50
O=C([O-])CCC([NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)C1=CC=CC=C1	REAL300018291331	0	46	0.0	-59.65	385.92	11.00	-48.65
O=C([O-])CCC([NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1)C1=CC=CC=C1	REAL300018291332	0	59	1.0	-90.43	446.78	13.28	-77.15
O=C([O-])CCC([NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1)C1=CC=CC=C1	REAL300018291333	0	46	0.0	-56.15	399.43	13.60	-42.55
COC1=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=CC=C1OCC(F)(F)F	REAL300018291334	0	50	0.0	-63.25	415.09	10.89	-52.36
O=C([O-])CCC([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1=CC=CC=C1	REAL300018291335	0	49	0.0	-62.97	383.29	10.05	-52.92
O=C([O-])CCC([NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1)C1=CC=CC=C1	REAL300018291336	0	52	0.0	-60.05	421.14	11.83	-48.22
O=C([O-])CCC([NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1)C1=CC=CC=C1	REAL300018291337	0	52	0.0	-58.01	418.95	11.89	-46.12
C[NH+](C)CCOC1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018291338	0	55	1.0	-90.49	423.12	11.98	-78.51
COCCOC1=CC=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=C1	REAL300018291339	0	50	0.0	-56.34	399.90	9.80	-46.54
COC1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1Cl	REAL300018291340	0	43	0.0	-59.00	360.45	10.16	-48.84
O=C([O-])CCC([NH2+]CC1=CC2=CC(Cl)=CC(Cl)=C2OC1)C1=CC=CC=C1	REAL300018291341	0	45	0.0	-60.84	393.77	11.86	-48.98
O=C([O-])CCC([NH2+]CC1=CSC(C2=CC=CC=N2)=N1)C1=CC=CC=C1	REAL300018291342	0	44	0.0	-57.14	375.26	9.24	-47.90
O=C([O-])CCC(NCC1=CSC(C2=CC=CC=N2)=N1)C1=CC=CC=C1	REAL300018291342	1	43	-1.0	-55.40	376.20	8.28	-47.12
COC1=NC=C(Br)C=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291343	0	42	0.0	-53.22	361.93	7.68	-45.54
COC1=NC=C(Br)C=C1CNC(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291343	1	41	-1.0	-45.63	362.05	6.44	-39.19
COC1=NC=CC=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291344	0	42	0.0	-53.73	340.64	7.07	-46.66
COC1=NC=CC=C1CNC(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291344	1	41	-1.0	-48.01	341.95	6.12	-41.89
O=C([O-])CCC([NH2+]CC1=CC=C(Br)C=N1)C1=CC=CC=C1	REAL300018291345	0	38	0.0	-55.84	331.29	9.09	-46.75
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O=C([O-])CCC([NH2+]CC1=CN=C(N2CCOCC2)S1)C1=CC=CC=C1	REAL300018291346	0	48	0.0	-57.10	388.60	7.63	-49.47
O=C([O-])CCC([NH2+]CC1=CC=CC2=NC=CC=C12)C1=CC=CC=C1	REAL300018291347	0	44	0.0	-59.77	351.11	10.55	-49.22
O=C([O-])CCC([NH2+]CC1=CC=CC(OCC(F)(F)F)=C1)C1=CC=CC=C1	REAL300018291348	0	46	0.0	-58.47	385.19	10.85	-47.62
O=C([O-])CCC([NH2+]CC1=CC=CC2=C1OCCO2)C1=CC=CC=C1	REAL300018291349	0	45	0.0	-52.69	357.81	9.51	-43.18
O=C([O-])CCC([NH2+]CC1=CC=CC2=C1OCCCO2)C1=CC=CC=C1	REAL300018291350	0	48	0.0	-54.71	373.84	10.27	-44.44
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O=C([O-])CCC([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C1=CC=CC=C1	REAL300018291353	0	46	0.0	-54.90	372.78	12.50	-42.40
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CC(C)COC1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018291426	0	52	0.0	-55.65	407.84	12.03	-43.62
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COC1=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)SC=C1	REAL300018291438	0	40	0.0	-48.72	335.11	8.72	-40.00
CC(C)COC1=CC=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=C1	REAL300018291439	0	52	0.0	-54.52	407.88	12.03	-42.49
O=C([O-])CCC([NH2+]CC1=CC=C(OCCN2CCOCC2)C=C1)C1=CC=CC=C1	REAL300018291440	0	59	0.0	-57.12	454.83	9.21	-47.91
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COC1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1CN1C=CC=N1	REAL300018291443	0	53	0.0	-58.15	427.12	11.29	-46.86
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CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291449	0	45	0.0	-61.09	370.08	11.98	-49.11
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COC1=CC(F)=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=C1	REAL300018291455	0	43	0.0	-57.71	350.83	9.67	-48.04
CC(C)(C)C1=NC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=N1	REAL300018291456	0	49	0.0	-60.20	386.54	10.27	-49.93
COC1=CC=CC=C1N1CCC([NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)CC1	REAL300018291457	0	55	0.0	-53.63	410.50	10.20	-43.43
CC1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C(Cl)=C1	REAL300018291458	0	42	0.0	-50.97	347.57	11.38	-39.59
O=C([O-])CCC([NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=CC=C1	REAL300018291459	0	41	0.0	-70.30	355.59	11.35	-58.95
O=C([O-])CCC([NH2+]CCC1=CC=CC(Cl)=C1)C1=CC=CC=C1	REAL300018291460	0	42	0.0	-60.67	352.83	11.48	-49.19
CC1=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=CC=C1OC1=CC=CN=C1	REAL300018291461	0	52	0.0	-59.60	417.63	12.04	-47.56
CC(CC1=CC=C(F)C=C1Br)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291462	0	45	0.0	-61.03	373.57	12.04	-48.99
CC1=CC=C(C2=NC=C(C[NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)S2)C=C1	REAL300018291463	0	48	0.0	-57.00	401.42	12.02	-44.98
O=C([O-])CCC([NH2+]CC1=CC(Cl)=CC2=CC=CN=C21)C1=CC=CC=C1	REAL300018291464	0	44	0.0	-54.26	370.83	11.19	-43.07
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O=C([O-])CCC(NCC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=CC=C1	REAL300018291467	1	40	-1.0	-49.79	358.24	10.39	-39.40
O=C([O-])CCC([NH2+]CC1=CC=C(C2=C(F)C=CC=C2F)O1)C1=CC=CC=C1	REAL300018291468	0	46	0.0	-57.61	389.73	12.37	-45.24
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)O1	REAL300018291469	0	49	0.0	-57.13	402.19	12.96	-44.17
CCC1=CC=C(C2=CC=C(C[NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)O2)C=C1	REAL300018291470	0	52	0.0	-55.89	418.13	13.66	-42.23
CC(C)C1CC([NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)CCO1	REAL300018291471	0	49	0.0	-55.30	363.45	9.30	-46.00
O=C([O-])CCC([NH2+]CC1=CC=C2CCCCC2=C1)C1=CC=CC=C1	REAL300018291472	0	49	0.0	-53.57	377.61	12.80	-40.77
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CC(C)CC(C)CC(C)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291474	0	53	0.0	-49.69	383.61	11.80	-37.89
CC1=CC=C(C(C)C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018291475	0	48	0.0	-54.38	372.18	12.28	-42.10
COC1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1C(C)(C)C	REAL300018291476	0	55	0.0	-55.33	415.59	12.29	-43.04
COCC1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)O1	REAL300018291477	0	43	0.0	-55.50	351.17	8.33	-47.17
COCC1=CC=C(CNC(CCC(=O)[O-])C2=CC=CC=C2)O1	REAL300018291477	1	42	-1.0	-48.07	352.26	7.37	-40.70
CC(C)(C)OC1=CC=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=C1	REAL300018291478	0	52	0.0	-55.28	394.68	11.30	-43.98
CC(C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1)C1CCCCC1	REAL300018291479	0	51	0.0	-51.93	370.70	11.77	-40.16
NS(=O)(=O)C1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018291480	0	44	0.0	-66.32	369.12	5.26	-61.06
O=C([O-])CCC([NH2+]C1CCC2=CC=CC(Cl)=C2C1)C1=CC=CC=C1	REAL300018291481	0	46	0.0	-53.51	366.16	12.32	-41.19
CCOC1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C(C)=C1	REAL300018291482	0	49	0.0	-54.43	377.26	10.98	-43.45
COC1=CC(C)=CC=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291483	0	46	0.0	-50.58	364.58	10.33	-40.25
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291484	0	41	0.0	-55.96	353.42	9.48	-46.48
O=C([O-])CCC([NH2+]C1CCC(C2=CC=C(F)C=C2)C1)C1=CC=CC=C1	REAL300018291485	0	49	0.0	-55.87	379.24	12.68	-43.19
COCC1=CSC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=C1	REAL300018291486	0	43	0.0	-53.96	360.52	9.14	-44.82
CCCC1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)S1	REAL300018291487	0	45	0.0	-52.32	370.08	11.77	-40.55
CC(C)N1C=CN=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291488	0	45	0.0	-54.16	355.77	10.13	-44.03
CC(C)N1C=CN=C1CNC(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291488	1	44	-1.0	-49.24	356.48	9.12	-40.12
CC1=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=CC=C1[N+](=O)[O-]	REAL300018291489	0	44	0.0	-64.24	351.58	11.33	-52.91
CC1=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=CC=C1Br	REAL300018291490	0	42	0.0	-57.35	354.41	11.49	-45.86
COC1=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=CC=C1Cl	REAL300018291491	0	43	0.0	-60.18	360.45	10.16	-50.02
O=C([O-])CCC([NH2+]CC1=C2OC=CC2=CC=C1)C1=CC=CC=C1	REAL300018291492	0	42	0.0	-54.07	342.26	10.63	-43.44
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O=C([O-])CCC(NCC1=NN(C2=CC=CC=C2)C=C1)C1=CC=CC=C1	REAL300018291493	1	45	-1.0	-51.65	374.95	10.48	-41.17
O=C([O-])CCC([NH2+]CC1=CN=C(C(F)(F)F)S1)C1=CC=CC=C1	REAL300018291494	0	38	0.0	-61.93	341.07	8.72	-53.21
O=C([O-])CCC(NCC1=CN=C(C(F)(F)F)S1)C1=CC=CC=C1	REAL300018291494	1	37	-1.0	-45.77	340.88	7.47	-38.30
CCC1=NN(C)C=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291495	0	45	0.0	-57.24	357.17	9.38	-47.86
O=C([O-])CCC([NH2+]CC1=NN2CCCCC2=C1)C1=CC=CC=C1	REAL300018291496	0	46	0.0	-52.86	359.59	9.64	-43.22
O=C([O-])CCC(NCC1=NN2CCCCC2=C1)C1=CC=CC=C1	REAL300018291496	1	45	-1.0	-53.68	360.42	8.59	-45.09
COC1=NC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)S1	REAL300018291497	0	39	0.0	-57.52	332.51	5.93	-51.59
COC1=NC=C(CNC(CCC(=O)[O-])C2=CC=CC=C2)S1	REAL300018291497	1	38	-1.0	-46.42	333.56	4.97	-41.45
O=C([O-])CCC([NH2+]C1CC2=CC=C(Cl)C=C2C1)C1=CC=CC=C1	REAL300018291498	0	43	0.0	-57.24	346.01	11.51	-45.73
O=C([O-])CCC([NH2+]CC1=CC2=C(C=N1)OCCO2)C1=CC=CC=C1	REAL300018291499	0	44	0.0	-55.78	354.43	7.67	-48.11
O=C([O-])CCC(NCC1=CC2=C(C=N1)OCCO2)C1=CC=CC=C1	REAL300018291499	1	43	-1.0	-52.22	355.25	6.61	-45.61
O=C([O-])CCC([NH2+]CC1=CN=C2C=CC(Cl)=CN12)C1=CC=CC=C1	REAL300018291500	0	42	0.0	-59.09	358.53	11.25	-47.84
CC1=CC=CN2C(C[NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)=CN=C12	REAL300018291501	0	45	0.0	-60.39	363.26	11.34	-49.05
CN1C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=CN=C1Cl	REAL300018291502	0	39	0.0	-60.45	331.19	9.17	-51.28
CN1C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=CN=C1Br	REAL300018291503	0	39	0.0	-60.40	335.49	9.20	-51.20
O=C([O-])CCC(NCC1=CN(C2=CC=C(F)C=C2)N=N1)C1=CC=CC=C1	REAL300018291504	0	44	-1.0	-52.52	375.26	9.25	-43.27
O=C([O-])CCC([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=N1)C1=CC=CC=C1	REAL300018291504	1	45	0.0	-62.03	374.23	10.21	-51.82
O=C([O-])CCC([NH2+]CC1=CC(C(F)(F)F)=NN1)C1=CC=CC=C1	REAL300018291505	0	39	0.0	-64.38	336.04	7.64	-56.74
O=C([O-])CCC([NH2+]CC1=CC2=C(F)C=CC=C2N1)C1=CC=CC=C1	REAL300018291506	0	43	0.0	-59.87	353.38	10.32	-49.55
O=C([O-])CCC([NH2+]CC1=CC2=CC=C(F)C=C2N1)C1=CC=CC=C1	REAL300018291507	0	43	0.0	-60.60	353.21	10.32	-50.28
CCOC1=CC=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=N1	REAL300018291508	0	45	0.0	-54.86	363.94	7.90	-46.96
CCOC1=CC=CC(CNC(CCC(=O)[O-])C2=CC=CC=C2)=N1	REAL300018291508	1	44	-1.0	-52.41	363.84	6.67	-45.74
CC1=C(Cl)C=CC=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291509	0	42	0.0	-55.23	343.30	11.27	-43.96
O=C([O-])CCC([NH2+]CC1=CC2=CC=NC=C2S1)C1=CC=CC=C1	REAL300018291510	0	41	0.0	-59.05	346.98	10.06	-48.99
CC1=CC=CC2=NC=C(C[NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)N21	REAL300018291511	0	45	0.0	-59.90	353.42	11.15	-48.75
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291512	0	51	0.0	-57.22	397.94	10.90	-46.32
C=CCCCCCC(C)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291513	0	51	0.0	-51.17	382.65	12.00	-39.17
CC1=CC(Cl)=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=C1	REAL300018291514	0	42	0.0	-56.24	353.05	11.47	-44.77
COCC1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018291515	0	46	0.0	-55.76	369.94	10.04	-45.72
COCC(CC(C)(C)C)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291516	0	51	0.0	-46.14	370.49	9.64	-36.50
O=C([O-])CCC([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C1=CC=CC=C1	REAL300018291517	0	44	0.0	-65.56	362.33	10.75	-54.81
CC1=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=CC2=CC=CN=C12	REAL300018291518	0	47	0.0	-60.91	376.16	11.50	-49.41
CC(C)C1CCCC([NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C1	REAL300018291519	0	51	0.0	-50.82	369.56	11.40	-39.42
CCCOC1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1C	REAL300018291520	0	52	0.0	-55.97	407.84	12.08	-43.89
COC1=C(C)C=NC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=C1C	REAL300018291521	0	48	0.0	-52.47	377.41	9.10	-43.37
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291522	0	49	0.0	-53.68	388.83	11.94	-41.74
CS(=O)(=O)C1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)S1	REAL300018291523	0	42	0.0	-65.00	368.00	6.99	-58.01
O=C([O-])CCC([NH2+]CC1=C2N=CC(Br)=CN2N=C1)C1=CC=CC=C1	REAL300018291524	0	41	0.0	-53.77	358.90	9.84	-43.93
CC(C)(C)C1=CC=C(C2=CC=C(C[NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)O2)C=C1	REAL300018291525	0	58	0.0	-55.62	451.35	14.54	-41.08
NC1=C(F)C=CC=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291526	0	41	0.0	-55.26	327.74	8.50	-46.76
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CC1(C)CCCC([NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)CC1	REAL300018291590	0	51	0.0	-51.43	354.38	10.89	-40.54
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CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291597	0	49	0.0	-60.57	410.87	12.57	-48.00
CN(C)CC1=NC(CNC(CCC(=O)[O-])C2=CC=CC=C2)=CS1	REAL300018291598	0	45	-1.0	-50.48	378.38	5.94	-44.54
CN(C)CC1=NC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=CS1	REAL300018291598	1	46	0.0	-53.00	377.55	6.99	-46.01
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CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291600	0	56	0.0	-57.97	403.12	10.28	-47.69
COC1=CC(C)=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1OC	REAL300018291601	0	50	0.0	-57.78	384.61	9.96	-47.82
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O=C([O-])CCC([NH2+]CCC1=CC=C(F)C=C1F)C1=CC=CC=C1	REAL300018291604	0	42	0.0	-58.74	348.25	11.18	-47.56
CC1=CC(C)=CC(CC[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=C1	REAL300018291605	0	48	0.0	-55.95	379.32	12.41	-43.54
COC1=CC=C(CC(C)[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C(C)=C1OC	REAL300018291606	0	56	0.0	-56.55	418.17	11.05	-45.50
COC1=CC=C(N2C=C(C[NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)C=N2)C=C1	REAL300018291607	0	50	0.0	-61.56	403.24	10.82	-50.74
CC(CCC1=CSC=C1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291608	0	45	0.0	-56.18	360.83	11.22	-44.96
COCCC1=CC=C(OCC(C)[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018291609	0	56	0.0	-54.42	437.05	11.06	-43.36
CCC(CC1=CC=C(Br)C=C1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291610	0	48	0.0	-53.46	378.46	12.36	-41.10
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291611	0	49	0.0	-61.36	405.70	12.80	-48.56
CN(CC1=CC=CS1)C1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018291612	0	54	0.0	-54.47	435.24	13.67	-40.80
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O=C([O-])CCC([NH2+]CC1=CC(C2=CC=CC=N2)=NN1)C1=CC=CC=C1	REAL300018291614	0	45	0.0	-61.49	371.18	8.54	-52.95
CC(CC1=CN(C)N=C1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291615	0	45	0.0	-52.61	352.93	9.40	-43.21
CN1N=CC2=CC(C[NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)=CN=C21	REAL300018291616	0	44	0.0	-64.93	359.22	9.44	-55.49
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291617	0	48	0.0	-54.62	383.63	12.56	-42.06
CSC1=CC(Br)=CC=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291618	0	43	0.0	-52.69	369.76	11.79	-40.90
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291619	0	51	0.0	-54.81	398.17	12.86	-41.95
COCC(CC1CCOCC1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291620	0	53	0.0	-52.46	392.34	8.50	-43.96
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O=C([O-])CCC([NH2+]CC1=C(C2CC2)N(C2=CC=CC=C2)N=N1)C1=CC=CC=C1	REAL300018291624	1	52	0.0	-55.17	408.75	11.83	-43.34
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CN1C2=CC=C(C(F)(F)F)C=C2N=C1CNC(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291625	1	47	-1.0	-47.06	400.18	10.40	-36.66
CC1CCC2=C(C1)SC(C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1)=N2	REAL300018291626	0	48	0.0	-52.24	384.23	10.66	-41.58
CC1CCC2=C(C1)SC(CNC(CCC(=O)[O-])C1=CC=CC=C1)=N2	REAL300018291626	1	47	-1.0	-47.28	385.25	9.71	-37.57
CCC1=CN=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)S1	REAL300018291627	0	41	0.0	-52.37	343.10	9.03	-43.34
CCC1=CN=C(CNC(CCC(=O)[O-])C2=CC=CC=C2)S1	REAL300018291627	1	40	-1.0	-47.73	344.01	7.98	-39.75
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CC1(C)CC2(CC([NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)C2)CO1	REAL300018291629	0	50	0.0	-55.33	379.03	9.85	-45.48
CC1CC2(CC([NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)C2)CO1	REAL300018291630	0	47	0.0	-54.31	358.24	9.19	-45.12
O=C([O-])CCC([NH2+]C1CCOC2=CC=CC=C2C1)C1=CC=CC=C1	REAL300018291631	0	47	0.0	-54.96	359.47	10.57	-44.39
O=C([O-])CCC([NH2+]C1CCCC2=C(C=CS2)C1)C1=CC=CC=C1	REAL300018291632	0	46	0.0	-51.75	354.88	11.26	-40.49
CN1C=NC2=CC=CC(C[NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)=C21	REAL300018291633	0	45	0.0	-59.14	346.44	11.13	-48.01
COC1=CC=C(C)C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=C1	REAL300018291634	0	46	0.0	-53.09	359.36	10.22	-42.87
O=C([O-])CCC(NCC1=NOC(C2CCC2)=C1)C1=CC=CC=C1	REAL300018291635	0	44	-1.0	-47.12	359.96	9.30	-37.82
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CC1(C2=CC(CNC(CCC(=O)[O-])C3=CC=CC=C3)=NO2)CC1	REAL300018291636	0	44	-1.0	-48.84	363.52	9.50	-39.34
CC1(C2=CC(C[NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)=NO2)CC1	REAL300018291636	1	45	0.0	-54.32	362.58	10.46	-43.86
CC1=CC(F)=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=C1	REAL300018291637	0	42	0.0	-57.13	342.73	11.04	-46.09
CC1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C(C)=C1C	REAL300018291638	0	48	0.0	-51.76	360.64	11.87	-39.89
O=C([O-])CCC([NH2+]CC1=CN=C2CCCCCN12)C1=CC=CC=C1	REAL300018291639	0	49	0.0	-57.82	371.03	10.71	-47.11
COC1=CC=C2SC(C[NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)=CC2=C1	REAL300018291640	0	46	0.0	-56.34	381.79	11.14	-45.20
O=C([O-])CCC([NH2+]CC1=CC(C2=CC=CC=C2)=NO1)C1=CC=CC=C1	REAL300018291641	0	45	0.0	-62.58	369.88	11.47	-51.11
O=C([O-])CCC(NCC1=CC(C2=CC=CC=C2)=NO1)C1=CC=CC=C1	REAL300018291641	1	44	-1.0	-52.13	370.79	10.42	-41.71
CCN1CCC2=CC(C[NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)=CC=C21	REAL300018291642	0	51	0.0	-55.56	394.21	10.93	-44.63
CC1(C)CC2(CO1)CCC([NH2+]C(CCC(=O)[O-])C1=CC=CC=C1)CC2	REAL300018291643	0	56	0.0	-53.65	402.05	10.65	-43.00
CSC1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1Cl	REAL300018291644	0	43	0.0	-59.17	370.14	11.77	-47.40
CC1=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=CC=C1C1CC1	REAL300018291645	0	49	0.0	-53.79	381.94	12.92	-40.87
COC1=CC=CC2=C1CCCC([NH2+]C(CCC(=O)[O-])C1=CC=CC=C1)C2	REAL300018291646	0	53	0.0	-53.73	387.53	11.34	-42.39
CCOC1=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=CC=N1	REAL300018291647	0	45	0.0	-59.28	363.86	7.96	-51.32
CC1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1C1CC1	REAL300018291648	0	49	0.0	-53.63	381.95	12.92	-40.71
CC1=NN(C2=CC=C(C[NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)C(C)=C2)C=C1	REAL300018291649	0	52	0.0	-60.57	406.18	12.54	-48.03
O=C([O-])CCC([NH2+]CC1=CC=C(C(F)(F)C(F)(F)F)C=C1)C1=CC=CC=C1	REAL300018291650	0	45	0.0	-59.89	386.08	12.18	-47.71
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291651	0	49	0.0	-59.76	401.38	12.45	-47.31
CC1=NN(C2=CC=C(C[NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)C=C2)C=C1Cl	REAL300018291652	0	49	0.0	-62.13	411.91	12.59	-49.54
O=C([O-])CCC([NH2+]CC1=CN=C(C2CCOCC2)O1)C1=CC=CC=C1	REAL300018291653	0	49	0.0	-58.06	387.19	6.77	-51.29
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CC1OC2=CC=C(C[NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)C=C2C1C	REAL300018291655	0	50	0.0	-57.34	388.33	11.41	-45.93
CC1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1OC(F)F	REAL300018291656	0	46	0.0	-55.09	374.25	10.63	-44.46
CC(C)C1=CC=C(O)C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=C1	REAL300018291657	0	49	0.0	-54.02	383.01	9.60	-44.42
CC1=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)NN=C1C(F)(F)F	REAL300018291658	0	42	0.0	-63.11	350.96	8.21	-54.90
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O=C([O-])CCC([NH2+]CC1=CC=C2COCCC2=C1)C1=CC=CC=C1	REAL300018291664	0	47	0.0	-56.27	368.62	10.39	-45.88
O=C([O-])CCC([NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1)C1=CC=CC=C1	REAL300018291665	0	47	0.0	-61.66	379.20	10.15	-51.51
O=C([O-])CCC([NH2+]C1CC(COCC2=CC=CC=C2)C1)C1=CC=CC=C1	REAL300018291666	0	53	0.0	-53.82	418.16	12.30	-41.52
CSC1=CC=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=C1	REAL300018291667	0	43	0.0	-54.98	355.13	11.32	-43.66
O=C([O-])CCC([NH2+]C1CCC2=CC(Cl)=CC=C2C1)C1=CC=CC=C1	REAL300018291668	0	46	0.0	-56.18	368.70	12.39	-43.79
O=C([O-])CCC([NH2+]C1CC(C2=CC=CC=C2Br)C1)C1=CC=CC=C1	REAL300018291669	0	46	0.0	-54.94	376.78	12.59	-42.35
O=C([O-])CCC([NH2+]CC1=CC=C(CC2CC2)S1)C1=CC=CC=C1	REAL300018291670	0	46	0.0	-52.50	380.19	12.56	-39.94
O=C([O-])CCC([NH2+]CC1=CC=C(OC2CC2)C=C1)C1=CC=CC=C1	REAL300018291671	0	47	0.0	-56.63	375.78	11.31	-45.32
O=C([O-])CCC([NH2+]CC1=CC=C(OC(F)(F)F)C=C1F)C1=CC=CC=C1	REAL300018291672	0	43	0.0	-56.21	366.47	10.12	-46.09
O=C([O-])CCC([NH2+]CC1=CC=CC(C(F)(F)C(F)(F)F)=C1)C1=CC=CC=C1	REAL300018291673	0	45	0.0	-58.98	385.46	12.03	-46.95
CC1=NC=CN1C1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C(C)=C1	REAL300018291674	0	52	0.0	-61.70	405.65	13.23	-48.47
CC1=C(C)N(C2=CC=C(C[NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)C=C2)C=N1	REAL300018291675	0	52	0.0	-64.03	412.71	13.91	-50.12
O=C([O-])CCC([NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1)C1=CC=CC=C1	REAL300018291676	0	53	0.0	-54.18	409.87	14.33	-39.85
C[NH+](C)CCC1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018291677	0	54	1.0	-90.91	415.72	13.05	-77.86
CC1=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)OC2=CC=C(F)C=C12	REAL300018291678	0	45	0.0	-57.94	369.71	11.53	-46.41
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291679	0	45	0.0	-61.22	372.01	12.05	-49.17
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291680	0	49	0.0	-61.93	394.99	11.43	-50.50
CCCN1C=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=N1	REAL300018291681	0	45	0.0	-53.12	360.90	9.65	-43.47
CCCN1C=CC(CNC(CCC(=O)[O-])C2=CC=CC=C2)=N1	REAL300018291681	1	44	-1.0	-49.93	361.96	8.69	-41.24
CC(C)N1C=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=N1	REAL300018291682	0	45	0.0	-52.85	358.09	9.41	-43.44
CC(C)N1C=CC(CNC(CCC(=O)[O-])C2=CC=CC=C2)=N1	REAL300018291682	1	44	-1.0	-50.53	359.03	8.45	-42.08
CC(C)(C)C1=CN=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=C1	REAL300018291683	0	50	0.0	-57.36	386.32	10.80	-46.56
O=C([O-])CCC([NH2+]CC1=NN(CC(F)(F)F)C=C1)C1=CC=CC=C1	REAL300018291684	0	42	0.0	-57.45	357.28	9.38	-48.07
O=C([O-])CCC(NCC1=NN(CC(F)(F)F)C=C1)C1=CC=CC=C1	REAL300018291684	1	41	-1.0	-51.95	358.34	8.42	-43.53
CN1C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=NC2=C1CCCC2	REAL300018291685	0	49	0.0	-55.61	377.76	10.99	-44.62
CN1C(CNC(CCC(=O)[O-])C2=CC=CC=C2)=NC2=C1CCCC2	REAL300018291685	1	48	-1.0	-51.68	378.77	10.05	-41.63
O=C([O-])CCC([NH2+]CC1=CC2=CC=CC=C2C=N1)C1=CC=CC=C1	REAL300018291686	0	44	0.0	-53.22	356.07	10.73	-42.49
COC1=NC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=CC=C1C	REAL300018291687	0	45	0.0	-55.27	362.30	7.70	-47.57
O=C([O-])CCC([NH2+]CC1=CC=CC(C(F)F)=C1F)C1=CC=CC=C1	REAL300018291688	0	42	0.0	-62.12	352.87	11.09	-51.03
O=C([O-])CCC([NH2+]CC1=CC=CC2=C1COCC2)C1=CC=CC=C1	REAL300018291689	0	47	0.0	-54.33	360.27	10.25	-44.08
CCOC1=CC=C(Cl)C=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291690	0	46	0.0	-50.56	381.60	11.12	-39.44
O=C([O-])CCC([NH2+]CC1=CC2=C(CCCC2)O1)C1=CC=CC=C1	REAL300018291691	0	46	0.0	-53.72	359.27	11.14	-42.58
CCC(C)N1N=CC=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291692	0	48	0.0	-57.55	376.26	10.08	-47.47
O=C([O-])CCC([NH2+]CC1=CN(C2CCCCC2)N=C1)C1=CC=CC=C1	REAL300018291693	0	52	0.0	-56.96	399.56	11.36	-45.60
O=C([O-])CCC([NH2+]C1CC2CCCCC2C1)C1=CC=CC=C1	REAL300018291694	0	49	0.0	-50.54	358.44	11.53	-39.01
COC1=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=CC=C1C(C)(C)C	REAL300018291695	0	55	0.0	-50.89	408.16	12.08	-38.81
CN1C=C(Br)N=C1CNC(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291696	0	38	-1.0	-54.12	337.01	8.17	-45.95
CN1C=C(Br)N=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291696	1	39	0.0	-58.88	336.86	9.18	-49.70
COC1=CC(C)=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=N1	REAL300018291697	0	45	0.0	-57.06	357.01	7.63	-49.43
O=C([O-])CCC([NH2+]CC1=NC2=CC=CC=C2S1)C1=CC=CC=C1	REAL300018291698	0	41	0.0	-54.54	346.58	9.76	-44.78
O=C([O-])CCC(NCC1=NC2=CC=CC=C2S1)C1=CC=CC=C1	REAL300018291698	1	40	-1.0	-50.51	347.48	8.71	-41.80
COC1=CC=CC(C2CC([NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)C2)=C1	REAL300018291699	0	50	0.0	-55.62	387.50	11.40	-44.22
CC1=NOC(C2CC([NH2+]C(CCC(=O)[O-])C3=CC=CC=C3)C2)=N1	REAL300018291700	0	44	0.0	-60.91	352.56	7.73	-53.18
O=C([O-])CCC([NH2+]C1CC(C2CCOCC2)C1)C1=CC=CC=C1	REAL300018291701	0	50	0.0	-53.53	376.41	10.05	-43.48
CCCN1C=NC=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291702	0	45	0.0	-54.79	353.27	11.22	-43.57
O=C([O-])CCC([NH2+]CC=CC1=CC=C2OCOC2=C1)C1=CC=CC=C1	REAL300018291703	0	46	0.0	-61.78	372.02	10.26	-51.52
O=C([O-])CCC([NH2+]CC1=CC=C(CC2CCC2)C=C1)C1=CC=CC=C1	REAL300018291704	0	52	0.0	-53.24	406.11	13.83	-39.41
COC(F)(F)C(F)(F)C1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018291705	0	49	0.0	-60.64	411.07	11.08	-49.56
COC1=CC=C(CC(C)[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C(C)=C1	REAL300018291706	0	52	0.0	-51.90	395.17	11.43	-40.47
CCC1=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=NN1CC	REAL300018291707	0	48	0.0	-53.55	374.36	10.22	-43.33
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CC(CC1=CN(C)N=C1)[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291761	0	45	0.0	-52.61	352.93	9.40	-43.21
CC1=CC=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=C1C(F)(F)F	REAL300018291762	0	45	0.0	-49.29	356.07	11.77	-37.52
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CCC(C)C1=CC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=C1	REAL300018291764	0	51	0.0	-53.32	393.66	12.90	-40.42
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CN1C(CC2=CC=CC=C2)=CN=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291766	0	52	0.0	-57.24	414.11	12.82	-44.42
CN1C(CC2=CC=CC=C2)=CN=C1CNC(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291766	1	51	-1.0	-54.73	417.47	11.94	-42.79
O=C([O-])CCC([NH2+]CC1=CC=CC2=C1CCCC2)C1=CC=CC=C1	REAL300018291767	0	49	0.0	-52.53	370.42	12.68	-39.85
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291768	0	46	0.0	-58.11	374.57	12.23	-45.88
COC1=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=CC(Br)=C1F	REAL300018291769	0	43	0.0	-59.34	371.25	10.37	-48.97
COC1=C(CNC(CCC(=O)[O-])C2=CC=CC=C2)C=CC(Br)=C1F	REAL300018291769	1	42	-1.0	-49.77	371.48	9.10	-40.67
O=C([O-])CCC([NH2+]CC1=CC=C(N2C=CN=N2)C=C1)C1=CC=CC=C1	REAL300018291770	0	45	0.0	-67.77	367.36	10.22	-57.55
CC1=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)C=CC2=CC=CC=C21	REAL300018291771	0	48	0.0	-54.37	372.02	13.07	-41.30
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291772	0	57	0.0	-55.76	440.16	11.96	-43.80
O=C([O-])CCC([NH2+]CC1=CC2=CC=CC=C2C(Br)=C1)C1=CC=CC=C1	REAL300018291773	0	45	0.0	-59.13	379.47	13.08	-46.05
COC1=C2C=CNC2=CC=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291774	0	47	0.0	-53.39	375.78	9.73	-43.66
O=C([O-])CCC([NH2+]CC1=CC=C(N2CCC(O)C2)C=C1)C1=CC=CC=C1	REAL300018291775	0	52	0.0	-56.26	402.59	7.31	-48.95
CCCN1N=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=C1C	REAL300018291776	0	48	0.0	-56.69	379.59	10.17	-46.52
CC1=CC(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)=CN=C1N1C=CC=N1	REAL300018291777	0	48	0.0	-63.05	386.02	11.64	-51.41
O=C([O-])CCC([NH2+]C1CCC1CC1=CC=CC=C1)C1=CC=CC=C1	REAL300018291778	0	49	0.0	-52.06	377.14	13.09	-38.97
CCCN1N=C(C)C=C1C[NH2+]C(CCC(=O)[O-])C1=CC=CC=C1	REAL300018291779	0	48	0.0	-56.50	376.19	10.19	-46.31
CC(C)(C)C1=NC=C(C[NH2+]C(CCC(=O)[O-])C2=CC=CC=C2)O1	REAL300018291780	0	47	0.0	-56.80	374.14	7.79	-49.01
CC(C)(C)C1=NC=C(CNC(CCC(=O)[O-])C2=CC=CC=C2)O1	REAL300018291780	1	46	-1.0	-48.21	375.25	6.84	-41.37
O=C([O-])C1=CC=C2CN(CC3=CN(C4=CC=C(F)C(Cl)=C4)N=N3)CC2=C1	REAL300018291781	0	39	-1.0	-56.31	354.14	8.14	-48.17
O=C([O-])C1=CC=C2CN(CC3=CC(Cl)=CC4=C3OCC4)CC2=C1	REAL300018291782	0	38	-1.0	-50.31	325.34	8.16	-42.15
COC1=CC=C(OC2=CC=C(CN3CC4=CC=C(C(=O)[O-])C=C4C3)C=C2)C=C1	REAL300018291783	0	48	-1.0	-52.44	397.50	9.90	-42.54
COC1=CC=C(OC2=CC=C(C[N@@H+]3CC4=CC=C(C(=O)[O-])C=C4C3)C=C2)C=C1	REAL300018291783	1	49	0.0	-75.28	396.79	12.34	-62.94
COC1=CC=C(OC2=CC=C(C[N@H+]3CC4=CC=C(C(=O)[O-])C=C4C3)C=C2)C=C1	REAL300018291783	1	49	0.0	-81.31	399.06	12.42	-68.89
CN1C=C(CN2CC3=CC=C(C(=O)[O-])C=C3C2)C(C2CCCCC2)=N1	REAL300018291784	0	49	-1.0	-52.84	385.46	9.25	-43.59
O=C([O-])C1=CC=C2CN(CC3=CN(CC4=CC=CN=C4)N=N3)CC2=C1	REAL300018291785	0	41	-1.0	-60.61	351.63	6.32	-54.29
O=C([O-])C1=CC=C2CN(CC3=CN(C4=CC=C(Cl)C(Cl)=C4)N=N3)CC2=C1	REAL300018291786	0	39	-1.0	-55.88	363.46	8.55	-47.33
CC(C)C1=CN=C(CN2CC3=CC=C(C(=O)[O-])C=C3C2)S1	REAL300018291787	0	38	-1.0	-50.70	326.55	7.04	-43.66
O=C([O-])C1=CC=C2CN(CC3=CC=C(OCC(F)(F)F)C(F)=C3)CC2=C1	REAL300018291788	0	40	-1.0	-55.26	350.36	8.19	-47.07
O=C([O-])C1=CC=C2CN(CC=CC3=CC=C(F)C=C3F)CC2=C1	REAL300018291789	0	37	-1.0	-51.54	321.39	9.13	-42.41
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CC(C)C1=CC=C(CC[N@@H+]2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018291792	0	46	0.0	-77.72	360.63	12.94	-64.78
CC(C)C1=CC=C(CC[N@H+]2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018291792	1	46	0.0	-77.77	360.34	12.95	-64.82
CC1=CN2C=C(CN3CC4=CC=C(C(=O)[O-])C=C4C3)N=C2C=C1	REAL300018291793	0	39	-1.0	-54.66	326.81	8.87	-45.79
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CC(C)(C)C1=NN(C2=CC=CC=C2)C=C1CN1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018291999	0	52	-1.0	-53.99	407.69	12.55	-41.44
CN1C=C(CN2CC3=CC=C(C(=O)[O-])C=C3C2)C(C(C)(C)C)=N1	REAL300018292000	0	45	-1.0	-53.11	351.89	9.17	-43.94
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1F	REAL300018294103	0	36	0.0	-34.52	318.83	10.17	-24.35
CC1(C)CC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC(C)(C)C1	REAL300018294105	0	48	0.0	-31.22	361.22	10.73	-20.49
O=C([O-])C([NH2+]C1CCC2=CC(Br)=CC=C2C1)C1=CC=C(Cl)C=C1	REAL300018294106	0	40	0.0	-33.30	350.49	11.57	-21.73
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294107	0	46	0.0	-33.28	380.84	11.60	-21.68
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C(Cl)=C1OC	REAL300018294108	0	41	0.0	-35.59	363.15	9.14	-26.45
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)C(Cl)=C1OC	REAL300018294108	1	40	-1.0	-43.50	368.12	8.10	-35.40
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CS2)C=C1)C1=CC=C(Cl)C=C1	REAL300018294109	0	40	0.0	-32.79	358.18	12.05	-20.74
O=C([O-])C(NCC1=CC2=CC=CC=C2S1)C1=CC=C(Cl)C=C1	REAL300018294110	0	35	-1.0	-44.00	329.16	9.88	-34.12
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2S1)C1=CC=C(Cl)C=C1	REAL300018294110	1	36	0.0	-29.12	328.21	10.96	-18.16
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294111	0	43	0.0	-32.57	361.41	10.31	-22.26
CCCCCCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294112	0	55	0.0	-32.30	450.99	13.61	-18.69
CC(C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018294113	0	54	0.0	-31.69	423.16	13.75	-17.94
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CC=C1F	REAL300018294114	0	36	0.0	-32.98	318.84	10.16	-22.82
O=C([O-])C([NH2+]CC1=C2NC=CC2=CC=C1)C1=CC=C(Cl)C=C1	REAL300018294115	0	37	0.0	-29.80	323.50	9.47	-20.33
O=C([O-])C(NCC1=CSC([N+](=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300018294116	0	31	-1.0	-44.30	311.79	8.15	-36.15
O=C([O-])C([NH2+]CC1=CSC([N+](=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300018294116	1	32	0.0	-42.52	312.17	9.26	-33.26
CC(C)CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294117	0	45	0.0	-29.99	371.97	12.12	-17.87
CC1=CC=C(C2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)=C2)C=C1	REAL300018294118	0	46	0.0	-32.94	387.73	13.54	-19.40
CC1=CC(C)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294119	0	39	0.0	-30.29	334.92	10.78	-19.51
COC1=CC=C(Br)C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294120	0	37	0.0	-26.33	335.71	9.30	-17.03
COC1=CC=C(Br)C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294120	1	36	-1.0	-48.65	337.98	8.34	-40.31
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1[N+](=O)[O-]	REAL300018294121	0	39	0.0	-46.76	347.64	10.20	-36.56
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1[N+](=O)[O-]	REAL300018294121	1	38	-1.0	-50.59	347.27	9.09	-41.50
O=C([O-])C([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1=CC=C(Cl)C=C1	REAL300018294122	0	33	0.0	-32.31	325.57	10.47	-21.84
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294123	0	46	0.0	-30.53	386.25	13.48	-17.05
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)F)=C1)C1=CC=C(Cl)C=C1	REAL300018294124	0	37	0.0	-32.75	329.46	8.98	-23.77
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1OCC	REAL300018294125	0	47	0.0	-33.50	392.65	10.44	-23.06
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300018294126	0	45	0.0	-27.96	340.34	10.75	-17.21
O=C([O-])C([NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1)C1=CC=C(Cl)C=C1	REAL300018294127	0	36	0.0	-33.70	344.01	10.87	-22.83
O=C([O-])C([NH2+]CC1=CC=C(F)C=C1Br)C1=CC=C(Cl)C=C1	REAL300018294128	0	33	0.0	-31.98	312.19	10.02	-21.96
O=C([O-])C(NCC1=CC=C(F)C=C1Br)C1=CC=C(Cl)C=C1	REAL300018294128	1	32	-1.0	-42.72	316.03	9.04	-33.68
O=C([O-])C([NH2+]CC1=CC=C2OC(F)(F)OC2=C1)C1=CC=C(Cl)C=C1	REAL300018294129	0	36	0.0	-38.33	329.79	8.50	-29.83
O=C([O-])C([NH2+]CC1=CC=NC2=CC=CC=C12)C1=CC=C(Cl)C=C1	REAL300018294130	0	38	0.0	-33.26	323.36	9.57	-23.69
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=C(Cl)C=C1	REAL300018294131	0	37	0.0	-31.49	338.12	9.26	-22.23
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294132	0	39	0.0	-40.01	352.83	6.99	-33.02
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294133	0	47	0.0	-33.01	399.04	12.49	-20.52
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294134	0	46	0.0	-32.85	378.85	10.79	-22.06
O=C([O-])C([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=CC=C(Cl)C=C1	REAL300018294135	0	40	0.0	-34.51	351.99	11.76	-22.75
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1)C1=CC=C(Cl)C=C1	REAL300018294136	0	43	0.0	-32.82	381.76	13.37	-19.45
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1)C1=CC=C(Cl)C=C1	REAL300018294137	0	43	0.0	-32.90	383.06	13.39	-19.51
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)S1	REAL300018294138	0	35	-1.0	-42.23	325.21	9.06	-33.17
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)S1	REAL300018294138	1	36	0.0	-27.86	324.41	10.11	-17.75
CN1C2=CC=CC=C2N=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294139	0	38	-1.0	-50.96	338.03	8.73	-42.23
O=C([O-])C([NH2+]CC1=CC=C2OCCC2=C1)C1=CC=C(Cl)C=C1	REAL300018294140	0	38	0.0	-32.97	328.01	9.29	-23.68
O=C([O-])C([NH2+]CC1=CSC(Br)=C1)C1=CC=C(Cl)C=C1	REAL300018294141	0	30	0.0	-30.50	303.77	9.14	-21.36
O=C([O-])C(NCC1=CSC(Br)=C1)C1=CC=C(Cl)C=C1	REAL300018294141	1	29	-1.0	-39.21	302.33	8.03	-31.18
O=C([O-])C([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1=CC=C(Cl)C=C1	REAL300018294142	0	44	0.0	-34.35	366.04	9.37	-24.98
CS(=O)(=O)NC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294143	0	41	0.0	-40.18	365.70	6.17	-34.01
O=C([O-])C([NH2+]CC1=C2C=CNC2=CC=C1)C1=CC=C(Cl)C=C1	REAL300018294144	0	37	0.0	-30.66	320.93	9.42	-21.24
O=C([O-])C([NH2+]CC1=CC=C2C=CNC2=C1)C1=CC=C(Cl)C=C1	REAL300018294145	0	37	0.0	-31.92	321.56	9.43	-22.49
CC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294146	0	36	0.0	-26.54	312.26	9.82	-16.72
O=C([O-])C([NH2+]CC1=CC=CC2=C1OC(F)(F)O2)C1=CC=C(Cl)C=C1	REAL300018294147	0	36	0.0	-39.29	330.39	8.52	-30.77
O=C([O-])C(NCC1=CC=CC2=C1OC(F)(F)O2)C1=CC=C(Cl)C=C1	REAL300018294147	1	35	-1.0	-55.39	332.76	7.49	-47.90
CC1(C)CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)=CC=C2O1	REAL300018294148	0	47	0.0	-31.15	380.83	11.23	-19.92
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294149	0	48	0.0	-29.20	367.05	12.29	-16.91
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1=CC=C(Cl)C=C1	REAL300018294150	0	42	0.0	-32.77	359.41	11.04	-21.73
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1=CC=C(Cl)C=C1	REAL300018294151	0	42	0.0	-34.65	359.61	11.06	-23.59
C[NH+]1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C=C2)CC1	REAL300018294152	0	51	1.0	-67.89	402.91	10.52	-57.37
CN1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C=C2)CC1	REAL300018294152	1	50	0.0	-31.80	401.33	8.17	-23.63
O=C([O-])C([NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1)C1=CC=C(Cl)C=C1	REAL300018294153	0	42	0.0	-36.08	373.55	7.97	-28.11
O=C([O-])C([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1=CC=C(Cl)C=C1	REAL300018294154	0	43	0.0	-35.65	350.00	7.21	-28.44
O=C([O-])C([NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1)C1=CC=C(Cl)C=C1	REAL300018294155	0	48	0.0	-31.45	400.12	10.51	-20.94
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=C2Cl)CC1)C1=CC=C(Cl)C=C1	REAL300018294156	0	48	0.0	-30.61	400.41	10.61	-20.00
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=N2)CC1)C1=CC=C(Cl)C=C1	REAL300018294157	0	47	0.0	-31.67	377.68	8.11	-23.56
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC=C(Cl)C=C1	REAL300018294158	0	40	0.0	-33.83	355.44	10.68	-23.15
O=C([O-])C(NCC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC=C(Cl)C=C1	REAL300018294158	1	39	-1.0	-41.81	355.92	9.63	-32.18
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=CC=C(Cl)C=C1	REAL300018294159	0	40	0.0	-33.42	365.75	11.13	-22.29
O=C([O-])C(NCC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=CC=C(Cl)C=C1	REAL300018294159	1	39	-1.0	-42.30	367.31	10.08	-32.22
CC(C)(C)N1C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=N1	REAL300018294160	0	42	0.0	-31.47	354.87	9.28	-22.19
CC(C)(C)N1C=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)C=N1	REAL300018294160	1	41	-1.0	-43.35	353.44	8.16	-35.19
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)C1=CC=C(Cl)C=C1	REAL300018294161	0	40	0.0	-35.47	361.75	10.12	-25.35
O=C([O-])C([NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1)C1=CC=C(Cl)C=C1	REAL300018294162	0	53	1.0	-66.89	422.61	12.40	-54.49
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1)C1=CC=C(Cl)C=C1	REAL300018294163	0	40	0.0	-34.97	376.69	12.75	-22.22
O=C([O-])C([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1=CC=C(Cl)C=C1	REAL300018294164	0	43	0.0	-35.25	359.82	9.31	-25.94
O=C([O-])C(NCC1=CN=C(N2CCCC2)N=C1)C1=CC=C(Cl)C=C1	REAL300018294164	1	42	-1.0	-46.70	362.22	8.29	-38.41
O=C([O-])C([NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1)C1=CC=C(Cl)C=C1	REAL300018294165	0	46	0.0	-36.41	398.28	10.97	-25.44
O=C([O-])C([NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1)C1=CC=C(Cl)C=C1	REAL300018294166	0	46	0.0	-33.17	396.15	11.05	-22.12
C[NH+](C)CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294167	0	49	1.0	-67.57	400.38	11.14	-56.43
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294168	0	44	0.0	-31.91	377.10	8.96	-22.95
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1Cl	REAL300018294169	0	37	0.0	-31.84	335.72	9.25	-22.59
O=C([O-])C([NH2+]CC1=CC2=CC(Cl)=CC(Cl)=C2OC1)C1=CC=C(Cl)C=C1	REAL300018294170	0	39	0.0	-33.17	369.71	10.98	-22.19
O=C([O-])C(NCC1=CSC(C2=CC=CC=N2)=N1)C1=CC=C(Cl)C=C1	REAL300018294171	0	37	-1.0	-50.05	352.03	7.26	-42.79
COC1=NC=C(Br)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294172	0	36	0.0	-32.12	339.19	6.84	-25.28
COC1=NC=C(Br)C=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294172	1	35	-1.0	-41.52	338.03	5.68	-35.84
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294173	0	36	0.0	-34.31	317.86	6.23	-28.08
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294173	1	35	-1.0	-52.22	319.22	5.16	-47.06
O=C([O-])C([NH2+]CC1=CC=C(Br)C=N1)C1=CC=C(Cl)C=C1	REAL300018294174	0	32	0.0	-27.85	308.43	8.23	-19.62
O=C([O-])C(NCC1=CC=C(Br)C=N1)C1=CC=C(Cl)C=C1	REAL300018294174	1	31	-1.0	-40.45	307.91	7.15	-33.30
O=C([O-])C(NCC1=CN=C(N2CCOCC2)S1)C1=CC=C(Cl)C=C1	REAL300018294175	0	41	-1.0	-43.24	365.43	5.66	-37.58
O=C([O-])C([NH2+]CC1=CC=CC2=NC=CC=C12)C1=CC=C(Cl)C=C1	REAL300018294176	0	38	0.0	-33.19	324.85	9.63	-23.56
O=C([O-])C([NH2+]CC1=CC=CC(OCC(F)(F)F)=C1)C1=CC=C(Cl)C=C1	REAL300018294177	0	40	0.0	-32.54	363.05	10.15	-22.39
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCO2)C1=CC=C(Cl)C=C1	REAL300018294178	0	39	0.0	-33.08	335.07	8.67	-24.41
O=C([O-])C(NCC1=CC=CC2=C1OCCO2)C1=CC=C(Cl)C=C1	REAL300018294178	1	38	-1.0	-51.46	336.32	7.64	-43.82
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCCO2)C1=CC=C(Cl)C=C1	REAL300018294179	0	42	0.0	-27.60	352.40	9.42	-18.18
O=C([O-])C(NCC1=CC=CC2=C1OCCCO2)C1=CC=C(Cl)C=C1	REAL300018294179	1	41	-1.0	-45.28	353.56	8.32	-36.96
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)C1=CC=C(Cl)C=C1	REAL300018294180	0	40	0.0	-32.10	351.56	11.69	-20.41
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Br)=C2)C1)C1=CC=C(Cl)C=C1	REAL300018294181	0	40	0.0	-31.94	356.12	11.80	-20.14
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C1=CC=C(Cl)C=C1	REAL300018294182	0	40	0.0	-32.16	349.80	11.60	-20.56
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=C(Cl)C=C1	REAL300018294183	0	41	0.0	-35.76	359.98	10.71	-25.05
O=C([O-])C(NCC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=C(Cl)C=C1	REAL300018294183	1	40	-1.0	-47.26	362.32	9.70	-37.56
O=C([O-])C([NH2+]CC1=CN=C(N2CCOCC2)N=C1)C1=CC=C(Cl)C=C1	REAL300018294184	0	44	0.0	-35.73	368.35	7.78	-27.95
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C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294186	0	42	0.0	-32.72	369.46	10.98	-21.74
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O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=CS1)C1=CC=C(Cl)C=C1	REAL300018294187	1	40	0.0	-30.19	356.86	12.01	-18.18
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CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C=NC2=NN1	REAL300018294189	0	38	0.0	-44.84	335.18	7.97	-36.87
O=C([O-])C([NH2+]CC1=CC=CC(OC2CCCC2)=C1)C1=CC=C(Cl)C=C1	REAL300018294190	0	47	0.0	-29.36	384.92	11.62	-17.74
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O=C([O-])C([NH2+]CC1=CN=C2C=CC=CN12)C1=CC=C(Cl)C=C1	REAL300018294192	0	36	0.0	-36.32	318.98	9.89	-26.43
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)S1	REAL300018294193	0	36	-1.0	-45.24	333.37	7.27	-37.97
CC(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294194	0	43	0.0	-30.10	361.40	10.31	-19.79
CC1=CC=C(C2=NC(CNC(C(=O)[O-])C3=CC=C(Cl)C=C3)=CS2)C=C1	REAL300018294195	0	41	-1.0	-45.17	378.01	9.81	-35.36
CC(C)C1=NC(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=CS1	REAL300018294196	0	37	-1.0	-46.64	340.96	7.45	-39.19
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O=C([O-])C([NH2+]CC1=CC=CC(OCC2=CC=CC=C2F)=C1)C1=CC=C(Cl)C=C1	REAL300018294198	0	47	0.0	-31.68	405.17	12.85	-18.83
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CCC1=NC(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=CS1	REAL300018294200	0	34	-1.0	-46.23	321.00	6.93	-39.30
CC(CCC1=CC=CC(F)=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294201	0	42	0.0	-32.57	355.36	11.64	-20.93
CC1=CC=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294202	0	45	0.0	-31.50	368.47	12.17	-19.33
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294203	0	45	0.0	-35.71	388.01	12.59	-23.12
CC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294204	0	45	0.0	-31.42	368.46	12.19	-19.23
O=C([O-])C([NH2+]C1CCC(F)(F)CC1)C1=CC=C(Cl)C=C1	REAL300018294205	0	36	0.0	-32.03	301.38	8.94	-23.09
CC(C1=CC=CC=C1)N1CCC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C1	REAL300018294206	0	48	0.0	-32.79	386.09	10.06	-22.73
O=C([O-])C([NH2+]C1CC[NH+](CC2CC2)CC1)C1=CC=C(Cl)C=C1	REAL300018294207	0	46	1.0	-76.82	360.17	10.88	-65.94
O=C([O-])C(NC1CC[NH+](CC2CC2)CC1)C1=CC=C(Cl)C=C1	REAL300018294207	1	45	0.0	-52.80	360.17	9.94	-42.86
CC(C)(C)C1=NC(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=CS1	REAL300018294208	0	40	-1.0	-44.39	358.47	7.89	-36.50
O=C([O-])C(NCC1=CSC(C2=CSC=C2)=N1)C1=CC=C(Cl)C=C1	REAL300018294209	0	35	-1.0	-46.15	348.83	8.19	-37.96
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC(F)=C2)S1)C1=CC=C(Cl)C=C1	REAL300018294210	0	40	0.0	-35.23	364.44	12.25	-22.98
O=C([O-])C([NH2+]C1CCN(C2=CC=C(F)C=C2F)CC1)C1=CC=C(Cl)C=C1	REAL300018294211	0	45	0.0	-33.09	368.81	9.80	-23.29
O=C([O-])C([NH2+]CC1=CC2=NC=CN=C2C=C1)C1=CC=C(Cl)C=C1	REAL300018294212	0	37	0.0	-35.19	328.16	7.87	-27.32
O=C([O-])C(NCC1=CN2C=C(Cl)C=CC2=N1)C1=CC=C(Cl)C=C1	REAL300018294213	0	35	-1.0	-45.14	335.31	9.38	-35.76
O=C([O-])C([NH2+]CC1=CN2C=C(Cl)C=CC2=N1)C1=CC=C(Cl)C=C1	REAL300018294213	1	36	0.0	-36.47	333.88	10.41	-26.06
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)S1	REAL300018294214	0	40	-1.0	-46.89	360.04	8.19	-38.70
CC(C)C[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300018294215	0	48	1.0	-75.56	366.64	10.77	-64.79
CC(C)C[NH+]1CCC(NC(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300018294215	1	47	0.0	-50.43	364.15	9.73	-40.70
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C(C)S1	REAL300018294216	0	36	0.0	-29.80	321.21	9.98	-19.82
CC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC=C(Cl)C=C3)S2)C=C1	REAL300018294217	0	42	-1.0	-45.56	380.99	11.80	-33.76
CC1=CC=C(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)S2)C=C1	REAL300018294217	1	43	0.0	-32.94	380.04	12.88	-20.06
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294218	0	37	0.0	-29.77	353.06	9.87	-19.90
COC1=C(Cl)C=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294218	1	36	-1.0	-43.94	355.58	8.84	-35.10
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294219	0	39	0.0	-34.94	349.28	10.24	-24.70
CCOC1=C(OC)C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1OC	REAL300018294220	0	48	0.0	-36.17	405.88	9.52	-26.65
O=C([O-])C([NH2+]C1CCN(CC2=CC=NC=C2)CC1)C1=CC=C(Cl)C=C1	REAL300018294221	0	47	0.0	-33.60	379.02	8.25	-25.35
CC(C)(C)[NH+]1CCC(NC(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300018294222	0	47	0.0	-53.55	359.48	9.26	-44.29
CC(C)(C)[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300018294222	1	48	1.0	-72.69	356.04	10.06	-62.63
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CC=C1SC	REAL300018294223	0	41	0.0	-33.84	361.03	9.81	-24.03
CCC(C)OC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CC=C1OC	REAL300018294224	0	50	0.0	-33.81	409.47	10.93	-22.88
C=C(C)COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CC=C1OC	REAL300018294225	0	48	0.0	-34.64	405.03	10.94	-23.70
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1OCCC(C)C	REAL300018294226	0	53	0.0	-33.21	431.35	11.62	-21.59
O=C([O-])C([NH2+]C1CCN(CCN2CCOCC2)CC1)C1=CC=C(Cl)C=C1	REAL300018294227	0	54	0.0	-32.97	413.43	5.55	-27.42
CCOCC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CC=C1OC	REAL300018294228	0	47	0.0	-34.31	395.70	9.67	-24.64
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=NN1)C1=CC=C(Cl)C=C1	REAL300018294229	0	40	0.0	-35.52	351.51	9.38	-26.14
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294230	0	45	0.0	-33.24	365.27	12.13	-21.11
O=C([O-])C(NCC1=CN(C2=CC=CC=C2)N=N1)C1=CC=C(Cl)C=C1	REAL300018294231	0	38	-1.0	-53.09	344.65	8.18	-44.91
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CS1)C1=CC=C(Cl)C=C1	REAL300018294232	0	38	-1.0	-49.59	354.72	9.14	-40.45
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294233	0	45	0.0	-33.98	385.79	12.50	-21.48
C=CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1Cl	REAL300018294234	0	41	0.0	-32.30	372.40	10.82	-21.48
O=C([O-])C(NCC1=CN=C(C2=CC=CC=C2)S1)C1=CC=C(Cl)C=C1	REAL300018294235	0	38	-1.0	-44.04	355.72	9.37	-34.67
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C2OC(C)CC2=C1	REAL300018294236	0	45	0.0	-32.60	377.25	9.31	-23.29
COC1=CC(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=C2OC(C)CC2=C1	REAL300018294236	1	44	-1.0	-53.99	379.64	8.29	-45.70
CN1N=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C2=CC=CC=C21	REAL300018294237	0	39	0.0	-33.96	340.76	9.35	-24.61
CN1N=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)C2=CC=CC=C21	REAL300018294237	1	38	-1.0	-47.11	341.57	8.30	-38.81
O=C([O-])C([NH2+]CC1=C2C=CC=CC2=NN1)C1=CC=C(Cl)C=C1	REAL300018294238	0	36	0.0	-35.21	319.01	8.07	-27.14
CN(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1F	REAL300018294239	0	41	0.0	-32.45	353.02	9.01	-23.44
O=C([O-])C(NCC1=NC=CN1CC(F)(F)F)C1=CC=C(Cl)C=C1	REAL300018294240	0	35	-1.0	-49.71	328.95	7.85	-41.86
O=C([O-])C([NH2+]CC1=NC=CN1CC(F)(F)F)C1=CC=C(Cl)C=C1	REAL300018294240	1	36	0.0	-30.39	327.36	8.89	-21.50
CC1CCCCC1[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300018294241	0	55	1.0	-75.72	396.40	12.19	-63.53
CC1CCCCC1[NH+]1CCC(NC(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300018294241	1	54	0.0	-50.76	397.76	11.22	-39.54
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294242	0	48	0.0	-36.16	391.93	12.88	-23.28
CC1(C)CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)=CC=C2O1	REAL300018294243	0	44	0.0	-32.97	369.53	10.71	-22.26
O=C([O-])C(NCC1=COC(C2=CC=CC=C2)=N1)C1=CC=C(Cl)C=C1	REAL300018294244	0	38	-1.0	-45.32	348.43	6.77	-38.55
O=C([O-])C(NCC1=CSC(C2=CC=CS2)=N1)C1=CC=C(Cl)C=C1	REAL300018294245	0	35	-1.0	-47.54	349.67	8.22	-39.32
CC(CC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294246	0	36	0.0	-33.91	316.99	9.69	-24.22
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CC(C(F)(F)F)=C1	REAL300018294247	0	40	0.0	-33.00	360.34	9.75	-23.25
O=C([O-])C([NH2+]CC1=CC=C(Br)C=C1Cl)C1=CC=C(Cl)C=C1	REAL300018294248	0	33	0.0	-32.12	325.23	10.50	-21.62
O=C([O-])C(NCC1=CC=C(Br)C=C1Cl)C1=CC=C(Cl)C=C1	REAL300018294248	1	32	-1.0	-42.12	326.03	9.49	-32.63
CC(CSC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294249	0	42	0.0	-25.99	344.17	10.15	-15.84
CN(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)N1C	REAL300018294250	0	41	0.0	-34.67	344.58	8.85	-25.82
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)N1C	REAL300018294250	1	40	-1.0	-48.19	351.81	7.45	-40.74
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CN1)C1=CC=C(Cl)C=C1	REAL300018294251	0	39	-1.0	-44.98	350.54	8.70	-36.28
CC(C)COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294252	0	46	0.0	-32.31	385.10	11.19	-21.12
COCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294253	0	44	0.0	-34.75	375.80	8.93	-25.82
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294254	0	42	0.0	-36.73	374.56	12.25	-24.48
CC1(C)CCCC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C1	REAL300018294255	0	45	0.0	-30.65	345.78	10.65	-20.00
O=C([O-])C([NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1)C1=CC=C(Cl)C=C1	REAL300018294256	0	37	0.0	-34.42	347.40	9.58	-24.84
CC1=CC(N(C)C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294257	0	44	0.0	-29.06	355.09	10.36	-18.70
O=C([O-])C([NH2+]CC1=CC=C2CCCC2=C1)C1=CC=C(Cl)C=C1	REAL300018294258	0	40	0.0	-30.97	337.66	11.37	-19.60
CC1=CC=CC=C1CC(C)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294259	0	42	0.0	-28.08	338.59	11.13	-16.95
CC1=CC=CC(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294260	0	42	0.0	-28.18	343.58	11.36	-16.82
COC1=CC2=C(C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1)OCO2	REAL300018294261	0	40	0.0	-31.13	346.27	7.47	-23.66
COC1=CC2=C(C=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1)OCO2	REAL300018294261	1	39	-1.0	-46.33	346.11	6.34	-39.99
COC1=CC(Cl)=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1OC	REAL300018294262	0	41	0.0	-27.86	361.39	9.10	-18.76
COC1=CC(Cl)=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1OC	REAL300018294262	1	40	-1.0	-46.85	363.87	8.07	-38.78
COC1=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)SC=C1	REAL300018294263	0	33	-1.0	-52.07	313.32	6.81	-45.26
CC(C)COC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294264	0	46	0.0	-29.90	385.08	11.18	-18.72
O=C([O-])C([NH2+]CC1=CC=C(F)C2=CC=CC=C12)C1=CC=C(Cl)C=C1	REAL300018294265	0	39	0.0	-32.13	335.27	11.55	-20.58
C=CCOC1=C(Cl)C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1OC	REAL300018294266	0	45	0.0	-36.47	405.58	10.83	-25.64
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1CN1C=CC=N1	REAL300018294267	0	47	0.0	-34.85	404.33	10.45	-24.40
CC1(C)CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)=C2O1	REAL300018294268	0	44	0.0	-26.13	367.44	10.62	-15.51
CC1(C)CC2=CC=CC(CNC(C(=O)[O-])C3=CC=C(Cl)C=C3)=C2O1	REAL300018294268	1	43	-1.0	-55.17	370.18	9.68	-45.49
O=C([O-])C(NCC1=NC2=C(CCCC2)S1)C1=CC=C(Cl)C=C1	REAL300018294269	0	38	-1.0	-44.03	340.27	8.09	-35.94
O=C([O-])C(NCC1=CC=NC=C1Br)C1=CC=C(Cl)C=C1	REAL300018294270	0	31	-1.0	-40.51	305.41	7.12	-33.39
O=C([O-])C([NH2+]CC1=CC=NC=C1Br)C1=CC=C(Cl)C=C1	REAL300018294270	1	32	0.0	-32.03	300.55	8.22	-23.81
O=C([O-])C([NH2+]CC1=CC=NC=C1Cl)C1=CC=C(Cl)C=C1	REAL300018294271	0	32	0.0	-32.79	298.64	8.15	-24.64
O=C([O-])C(NCC1=CC=NC=C1Cl)C1=CC=C(Cl)C=C1	REAL300018294271	1	31	-1.0	-40.67	301.51	6.99	-33.68
O=C([O-])C([NH2+]CC1=CC(F)=CC(Br)=C1)C1=CC=C(Cl)C=C1	REAL300018294272	0	33	0.0	-32.51	318.52	10.11	-22.40
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294273	0	39	0.0	-37.62	346.30	11.20	-26.42
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=N1	REAL300018294274	0	37	0.0	-34.19	323.77	8.02	-26.17
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)C=N1	REAL300018294274	1	36	-1.0	-45.16	326.11	7.01	-38.15
O=C([O-])C([NH2+]CC1=CC=CC(N2C=CC=N2)=C1)C1=CC=C(Cl)C=C1	REAL300018294275	0	40	0.0	-31.47	348.55	10.60	-20.87
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2C=C1)C1=CC=C(Cl)C=C1	REAL300018294276	0	38	0.0	-34.91	333.12	9.93	-24.98
CC1=C(Br)SC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294277	0	33	0.0	-28.89	322.32	9.87	-19.02
O=C([O-])C(NCC1=CC2=CC(Br)=CC=C2O1)C1=CC=C(Cl)C=C1	REAL300018294278	0	35	-1.0	-44.17	342.37	9.55	-34.62
O=C([O-])C([NH2+]CC1=CN=C2CCCN12)C1=CC=C(Cl)C=C1	REAL300018294279	0	37	0.0	-35.29	318.15	9.04	-26.25
O=C([O-])C(NCC1=CN=C2CCCN12)C1=CC=C(Cl)C=C1	REAL300018294279	1	36	-1.0	-52.37	319.20	7.99	-44.38
CS(=O)(=O)N1CCC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300018294280	0	41	0.0	-44.67	345.72	5.28	-39.39
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294281	0	37	0.0	-32.19	326.11	8.77	-23.42
CC(CC1=CN=CC=N1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294282	0	37	0.0	-36.51	311.28	6.87	-29.64
CC(C)(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=N1	REAL300018294283	0	43	0.0	-34.29	363.74	9.42	-24.87
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)C=N1	REAL300018294283	1	42	-1.0	-44.75	363.48	8.40	-36.35
COC1=CC=CC=C1N1CCC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300018294284	0	49	0.0	-33.01	388.10	9.35	-23.66
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C(Cl)=C1	REAL300018294285	0	36	0.0	-30.20	322.71	10.47	-19.73
CC1=CC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)C(Cl)=C1	REAL300018294285	1	35	-1.0	-46.50	327.45	9.53	-36.97
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=C(Cl)C=C1	REAL300018294286	0	35	0.0	-38.63	330.86	10.44	-28.19
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=C(Cl)C=C1	REAL300018294286	1	34	-1.0	-41.18	332.42	9.39	-31.79
O=C([O-])C([NH2+]CCC1=CC=CC(Cl)=C1)C1=CC=C(Cl)C=C1	REAL300018294287	0	36	0.0	-37.25	329.03	10.72	-26.53
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CC=C1OC1=CC=CN=C1	REAL300018294288	0	46	0.0	-34.84	393.35	11.11	-23.73
CC1=CC=C(C2=NC=C(CNC(C(=O)[O-])C3=CC=C(Cl)C=C3)S2)C=C1	REAL300018294289	0	41	-1.0	-47.27	379.38	10.16	-37.11
O=C([O-])C([NH2+]CC1=CC(Cl)=CC2=CC=CN=C21)C1=CC=C(Cl)C=C1	REAL300018294290	0	38	0.0	-27.96	348.59	10.50	-17.46
O=C([O-])C([NH2+]CC1=C(Cl)C=CC2=CC=CN=C21)C1=CC=C(Cl)C=C1	REAL300018294291	0	38	0.0	-29.01	344.56	10.35	-18.66
O=C([O-])C(NCC1=C(Cl)C=CC2=CC=CN=C21)C1=CC=C(Cl)C=C1	REAL300018294291	1	37	-1.0	-56.15	346.66	9.40	-46.75
CS(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294292	0	38	0.0	-45.81	344.35	8.06	-37.75
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=C(Cl)C=C1	REAL300018294293	0	34	-1.0	-40.77	328.66	9.43	-31.34
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=C(Cl)C=C1	REAL300018294293	1	35	0.0	-31.09	332.20	10.61	-20.48
O=C([O-])C(NCC1=CC=C(C2=C(F)C=CC=C2F)O1)C1=CC=C(Cl)C=C1	REAL300018294294	0	39	-1.0	-48.08	366.36	10.43	-37.65
CC1=CC(F)=CC=C1C1=CC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)O1	REAL300018294295	0	42	-1.0	-44.92	380.39	11.05	-33.87
CCC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC=C(Cl)C=C3)O2)C=C1	REAL300018294296	0	45	-1.0	-46.27	396.09	11.78	-34.49
CC(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CCO1	REAL300018294297	0	43	0.0	-31.03	340.34	8.54	-22.49
O=C([O-])C([NH2+]CC1=CC=C2CCCCC2=C1)C1=CC=C(Cl)C=C1	REAL300018294298	0	43	0.0	-29.78	352.88	11.89	-17.89
O=C([O-])C([NH2+]C1CCC(C2CCCCC2)CC1)C1=CC=C(Cl)C=C1	REAL300018294299	0	52	0.0	-27.94	381.35	12.63	-15.31
CC(C)CC(C)CC(C)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294300	0	47	0.0	-31.11	362.31	10.77	-20.34
CC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294301	0	42	0.0	-33.54	349.53	11.44	-22.10
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1C(C)(C)C	REAL300018294302	0	49	0.0	-31.08	392.79	11.44	-19.64
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)O1	REAL300018294303	0	36	-1.0	-46.87	329.52	6.41	-40.46
CC(C)(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294304	0	46	0.0	-29.30	370.59	10.54	-18.76
CC(C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1)C1CCCCC1	REAL300018294305	0	45	0.0	-30.98	346.04	10.85	-20.13
NS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294306	0	38	0.0	-39.78	345.00	4.39	-35.39
O=C([O-])C([NH2+]C1CCC2=CC=CC(Cl)=C2C1)C1=CC=C(Cl)C=C1	REAL300018294307	0	40	0.0	-33.22	342.12	11.37	-21.85
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C(C)=C1	REAL300018294308	0	43	0.0	-30.24	353.28	10.15	-20.09
COC1=CC(C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294309	0	40	0.0	-31.13	341.69	9.48	-21.65
COC1=CC(C)=CC=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294309	1	39	-1.0	-49.11	341.58	8.44	-40.67
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294310	0	35	0.0	-28.19	328.83	8.62	-19.57
NC1=C(Cl)C=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294310	1	34	-1.0	-37.07	333.24	7.43	-29.64
O=C([O-])C([NH2+]C1CCC(C2=CC=C(F)C=C2)C1)C1=CC=C(Cl)C=C1	REAL300018294311	0	43	0.0	-34.05	357.01	11.77	-22.28
COCC1=CSC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294312	0	37	0.0	-30.58	337.66	8.29	-22.29
CCCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)S1	REAL300018294313	0	38	-1.0	-43.22	345.77	9.81	-33.41
CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)S1	REAL300018294313	1	39	0.0	-27.80	345.91	10.89	-16.91
CC(C)N1C=CN=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294314	0	38	-1.0	-53.65	334.01	8.23	-45.42
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=CC=C1[N+](=O)[O-]	REAL300018294315	0	38	0.0	-33.97	329.73	10.57	-23.40
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CC=C1Br	REAL300018294316	0	36	0.0	-32.14	331.62	10.65	-21.49
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CC=C1Cl	REAL300018294317	0	37	0.0	-34.08	337.65	9.31	-24.77
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC=C1)C1=CC=C(Cl)C=C1	REAL300018294318	0	36	0.0	-34.48	319.47	9.79	-24.69
O=C([O-])C(NCC1=NN(C2=CC=CC=C2)C=C1)C1=CC=C(Cl)C=C1	REAL300018294319	0	39	-1.0	-57.02	351.80	9.60	-47.42
O=C([O-])C([NH2+]CC1=CN=C(C(F)(F)F)S1)C1=CC=C(Cl)C=C1	REAL300018294320	0	32	0.0	-34.07	318.21	7.87	-26.20
O=C([O-])C(NCC1=CN=C(C(F)(F)F)S1)C1=CC=C(Cl)C=C1	REAL300018294320	1	31	-1.0	-41.96	319.02	6.86	-35.10
CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294321	0	39	0.0	-33.62	334.07	8.53	-25.09
CCC1=NN(C)C=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294321	1	38	-1.0	-48.31	337.44	7.57	-40.74
O=C([O-])C(NCC1=NN2CCCCC2=C1)C1=CC=C(Cl)C=C1	REAL300018294322	0	39	-1.0	-47.80	336.21	7.71	-40.09
CCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294323	0	39	0.0	-30.14	335.00	10.89	-19.25
COC1=NC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)S1	REAL300018294324	0	32	-1.0	-41.98	309.25	3.95	-38.03
O=C([O-])C([NH2+]C1CC2=CC=C(Cl)C=C2C1)C1=CC=C(Cl)C=C1	REAL300018294325	0	37	0.0	-33.27	330.51	11.00	-22.27
O=C([O-])C([NH2+]CC1=CC2=C(C=N1)OCCO2)C1=CC=C(Cl)C=C1	REAL300018294326	0	38	0.0	-34.59	329.62	6.75	-27.84
O=C([O-])C(NCC1=CC2=C(C=N1)OCCO2)C1=CC=C(Cl)C=C1	REAL300018294326	1	37	-1.0	-46.14	331.20	5.69	-40.45
O=C([O-])C([NH2+]CC1=CN=C2C=CC(Cl)=CN12)C1=CC=C(Cl)C=C1	REAL300018294327	0	36	0.0	-31.96	333.75	10.34	-21.62
CC1=CC=CN2C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)=CN=C12	REAL300018294328	0	39	0.0	-32.35	340.40	10.49	-21.86
CN1C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CN=C1Cl	REAL300018294329	0	33	0.0	-34.91	307.15	8.29	-26.62
CN1C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=CN=C1Cl	REAL300018294329	1	32	-1.0	-39.54	308.08	7.21	-32.33
CN1C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CN=C1Br	REAL300018294330	0	33	0.0	-34.92	311.44	8.32	-26.60
CN1C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=CN=C1Br	REAL300018294330	1	32	-1.0	-38.87	311.30	7.23	-31.64
O=C([O-])C(NCC1=CN(C2=CC=C(F)C=C2)N=N1)C1=CC=C(Cl)C=C1	REAL300018294331	0	38	-1.0	-43.49	351.09	8.24	-35.25
O=C([O-])C([NH2+]CC1=CC(C(F)(F)F)=NN1)C1=CC=C(Cl)C=C1	REAL300018294332	0	33	0.0	-35.20	311.86	6.76	-28.44
O=C([O-])C(NCC1=CC(C(F)(F)F)=NN1)C1=CC=C(Cl)C=C1	REAL300018294332	1	32	-1.0	-38.47	312.80	5.69	-32.78
O=C([O-])C([NH2+]CC1=CC2=C(F)C=CC=C2N1)C1=CC=C(Cl)C=C1	REAL300018294333	0	37	0.0	-32.26	329.21	9.45	-22.81
O=C([O-])C([NH2+]CC1=CC2=CC=C(F)C=C2N1)C1=CC=C(Cl)C=C1	REAL300018294334	0	37	0.0	-33.42	329.11	9.44	-23.98
CCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=N1	REAL300018294335	0	39	0.0	-28.12	341.16	7.05	-21.07
CCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=N1	REAL300018294335	1	38	-1.0	-52.27	340.87	6.02	-46.25
CC1=C(Cl)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294336	0	36	0.0	-29.14	320.97	10.50	-18.64
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2S1)C1=CC=C(Cl)C=C1	REAL300018294337	0	35	0.0	-35.20	322.31	9.15	-26.05
CC1=CC=CC2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)N21	REAL300018294338	0	39	0.0	-29.30	319.97	10.02	-19.28
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294339	0	45	0.0	-34.22	376.02	10.15	-24.07
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294340	0	45	0.0	-30.41	361.56	11.35	-19.06
CC1=CC(Cl)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294341	0	36	0.0	-32.88	330.25	10.63	-22.25
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294342	0	40	0.0	-32.46	347.20	9.19	-23.27
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294343	0	45	0.0	-26.78	345.43	8.40	-18.38
O=C([O-])C([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C1=CC=C(Cl)C=C1	REAL300018294344	0	38	0.0	-36.45	339.54	9.90	-26.55
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CC2=CC=CN=C12	REAL300018294345	0	41	0.0	-35.62	351.44	10.59	-25.03
CC(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C1	REAL300018294346	0	45	0.0	-31.11	345.50	10.50	-20.61
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1C	REAL300018294347	0	46	0.0	-32.15	385.05	11.23	-20.92
COC1=C(C)C=NC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1C	REAL300018294348	0	42	0.0	-32.74	354.81	8.28	-24.46
COC1=C(C)C=NC(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1C	REAL300018294348	1	41	-1.0	-51.66	355.67	7.21	-44.45
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294349	0	43	0.0	-28.15	365.94	11.09	-17.06
COC1=CC2=CC=CC=C2C=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294349	1	42	-1.0	-47.09	366.00	9.96	-37.13
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)S1	REAL300018294350	0	36	0.0	-36.78	343.90	6.12	-30.66
CS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)S1	REAL300018294350	1	35	-1.0	-50.81	344.84	5.04	-45.77
O=C([O-])C([NH2+]CC1=C2N=CC(Br)=CN2N=C1)C1=CC=C(Cl)C=C1	REAL300018294351	0	35	0.0	-34.15	334.72	8.97	-25.18
O=C([O-])C(NCC1=C2N=CC(Br)=CN2N=C1)C1=CC=C(Cl)C=C1	REAL300018294351	1	34	-1.0	-52.07	336.86	8.00	-44.07
CC(C)(C)C1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC=C(Cl)C=C3)O2)C=C1	REAL300018294352	0	51	-1.0	-46.03	429.31	12.66	-33.37
NC1=C(F)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294353	0	35	0.0	-29.50	306.76	7.56	-21.94
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CCN1CC1=CC=CC=C1	REAL300018294354	0	51	0.0	-31.00	401.27	10.65	-20.35
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300018294354	1	52	1.0	-76.38	390.37	12.11	-64.27
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300018294354	1	52	1.0	-75.30	403.09	12.73	-62.57
CC1CC(NC(C(=O)[O-])C2=CC=C(Cl)C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300018294354	1	51	0.0	-50.90	401.93	12.26	-38.64
CC1CC(NC(C(=O)[O-])C2=CC=C(Cl)C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300018294354	1	51	0.0	-51.62	404.09	11.80	-39.82
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)C=C1)C1=CC=C(Cl)C=C1	REAL300018294355	0	36	0.0	-35.63	326.30	10.40	-25.23
O=C([O-])C(NCC1=CC2=CC(Cl)=CN=C2O1)C1=CC=C(Cl)C=C1	REAL300018294356	0	34	-1.0	-43.80	332.61	6.37	-37.43
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCC2)C1=CC=C(Cl)C=C1	REAL300018294357	0	40	0.0	-29.48	336.33	11.29	-18.19
O=C([O-])C(NCC1=NC(Cl)=CS1)C1=CC=C(Cl)C=C1	REAL300018294358	0	28	-1.0	-42.13	294.92	5.98	-36.15
COC1=NSC(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294359	0	32	-1.0	-40.21	307.99	4.26	-35.95
O=C([O-])C([NH2+]CC1=CN=C2C=CC(Br)=CN12)C1=CC=C(Cl)C=C1	REAL300018294360	0	36	0.0	-31.82	338.31	10.44	-21.38
O=C([O-])C([NH2+]CC1=NC=CC2=CC=CC=C21)C1=CC=C(Cl)C=C1	REAL300018294361	0	38	0.0	-33.48	329.85	9.74	-23.74
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294362	0	51	0.0	-32.72	425.66	14.20	-18.52
CCN(CC)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1F	REAL300018294363	0	47	0.0	-31.35	389.47	10.46	-20.89
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C(SC)C=C1OC	REAL300018294364	0	45	0.0	-32.42	384.90	9.57	-22.85
COC1=CC(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=C(SC)C=C1OC	REAL300018294364	1	44	-1.0	-49.30	389.52	8.50	-40.80
CN(C)C1=CC=C(N2CCC([NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)C=C1	REAL300018294365	0	53	0.0	-33.02	408.64	10.06	-22.96
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294366	0	44	0.0	-34.72	368.27	11.93	-22.79
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC(C2=CC=CC=C2)C1	REAL300018294367	0	49	0.0	-27.79	367.67	12.81	-14.98
O=C([O-])C(NCC1=CN=C(C2CC2)O1)C1=CC=C(Cl)C=C1	REAL300018294368	0	35	-1.0	-43.13	320.49	5.65	-37.48
O=C([O-])C(NCC1=NC2=CC=C(F)C=C2S1)C1=CC=C(Cl)C=C1	REAL300018294369	0	34	-1.0	-44.67	329.70	7.90	-36.77
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CC2=CC=CC=C21	REAL300018294370	0	43	0.0	-32.25	364.67	11.00	-21.25
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294371	0	39	0.0	-32.44	336.48	7.81	-24.63
CCOC1=CN=CC(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294371	1	38	-1.0	-42.77	336.97	6.74	-36.03
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294372	0	40	0.0	-32.28	348.59	9.72	-22.56
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294373	0	43	0.0	-35.43	356.29	10.01	-25.42
CN1N=C(C2CC2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294374	0	40	0.0	-31.68	343.12	9.08	-22.60
CN1N=C(C2CC2)C=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294374	1	39	-1.0	-41.80	344.09	8.00	-33.80
O=C([O-])C([NH2+]C1CC[N@@H+]2CCCC2C1)C1=CC=C(Cl)C=C1	REAL300018294375	0	43	1.0	-76.32	326.76	9.94	-66.38
O=C([O-])C([NH2+]C1CC[N@H+]2CCCC2C1)C1=CC=C(Cl)C=C1	REAL300018294375	1	43	1.0	-76.01	325.52	9.85	-66.16
O=C([O-])C(NC1CC[N@@H+]2CCCC2C1)C1=CC=C(Cl)C=C1	REAL300018294375	1	42	0.0	-50.97	332.30	8.78	-42.19
O=C([O-])C(NC1CC[N@H+]2CCCC2C1)C1=CC=C(Cl)C=C1	REAL300018294375	1	42	0.0	-52.20	334.40	8.86	-43.34
O=C([O-])C([NH2+]C1CCC2(CCCCC2)CC1)C1=CC=C(Cl)C=C1	REAL300018294376	0	49	0.0	-31.55	359.47	11.30	-20.25
CC([NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1)C(C)C1=CC=CC=C1	REAL300018294377	0	42	0.0	-31.82	340.63	11.04	-20.78
O=C([O-])C([NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)C1=CC=C(Cl)C=C1	REAL300018294378	0	41	0.0	-35.93	344.92	10.51	-25.42
COC1=CC=CC2=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C=CC=C12	REAL300018294379	0	43	0.0	-30.43	360.14	10.92	-19.51
O=C([O-])C([NH2+]CC1=CC=NN1CC1CC1)C1=CC=C(Cl)C=C1	REAL300018294380	0	40	0.0	-29.39	340.34	9.48	-19.91
O=C([O-])C(NCC1=CC=NN1CC1CC1)C1=CC=C(Cl)C=C1	REAL300018294380	1	39	-1.0	-41.75	346.71	8.41	-33.34
CC(CCC1=CC=CN=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294381	0	41	0.0	-33.96	343.76	9.76	-24.20
CC(C)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294382	0	42	0.0	-29.48	350.41	11.32	-18.16
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)O1	REAL300018294383	0	34	-1.0	-46.81	328.98	1.51	-45.30
O=C([O-])C([NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1	REAL300018294384	0	44	0.0	-34.89	369.43	12.44	-22.45
O=C([O-])C([NH2+]C1CCC2(CCOCC2)CC1)C1=CC=C(Cl)C=C1	REAL300018294385	0	47	0.0	-33.49	351.00	8.95	-24.54
COC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1C	REAL300018294386	0	39	0.0	-31.61	327.52	7.54	-24.07
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1Cl)C1=CC=C(Cl)C=C1	REAL300018294387	0	36	0.0	-32.97	332.50	10.68	-22.29
O=C([O-])C(NCC1=CC2=CN=CC=C2O1)C1=CC=C(Cl)C=C1	REAL300018294388	0	34	-1.0	-45.00	315.81	7.20	-37.80
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)F)S1)C1=CC=C(Cl)C=C1	REAL300018294389	0	33	0.0	-35.10	322.97	9.77	-25.33
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)NC2=CC=C1	REAL300018294390	0	40	0.0	-32.66	343.63	10.01	-22.65
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300018294391	0	43	0.0	-34.24	343.29	8.73	-25.51
O=C([O-])C([NH2+]CC1=CSC(C(F)(F)F)=C1)C1=CC=C(Cl)C=C1	REAL300018294392	0	33	0.0	-32.05	322.73	9.60	-22.45
O=C([O-])C(NCC1=CSC(C(F)(F)F)=C1)C1=CC=C(Cl)C=C1	REAL300018294392	1	32	-1.0	-39.22	322.37	8.49	-30.73
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C(C)=C1	REAL300018294393	0	46	0.0	-29.95	374.78	10.94	-19.01
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1OC1CC1	REAL300018294394	0	45	0.0	-34.96	379.98	10.27	-24.69
O=C([O-])C([NH2+]C1CCC2(CCCC2)CC1)C1=CC=C(Cl)C=C1	REAL300018294395	0	46	0.0	-31.26	347.98	10.93	-20.33
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)N=C1)C1=CC=C(Cl)C=C1	REAL300018294396	0	35	0.0	-34.88	319.60	8.49	-26.39
O=C([O-])C([NH2+]C1CCC2=CC=CC=C2CC1)C1=CC=C(Cl)C=C1	REAL300018294397	0	43	0.0	-30.54	342.47	11.42	-19.12
O=C([O-])C(NCC1=NC=C(Br)S1)C1=CC=C(Cl)C=C1	REAL300018294398	0	28	-1.0	-41.76	299.64	6.29	-35.47
CCC1(C)CCC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300018294399	0	45	0.0	-30.80	337.19	10.14	-20.66
O=C([O-])C([NH2+]C1CCCC2=CC=CC=C2C1)C1=CC=C(Cl)C=C1	REAL300018294400	0	43	0.0	-35.20	342.56	11.42	-23.78
CN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C(C(F)F)=N1	REAL300018294401	0	36	0.0	-36.29	322.93	8.11	-28.18
CN1C=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)C(C(F)F)=N1	REAL300018294401	1	35	-1.0	-51.28	320.16	7.18	-44.10
CC([NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1)C1CCCCCC1	REAL300018294402	0	45	0.0	-29.30	336.14	10.67	-18.63
CC([NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018294403	0	45	0.0	-30.35	377.48	11.79	-18.56
CC(NC(C(=O)[O-])C1=CC=C(Cl)C=C1)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018294403	1	44	-1.0	-50.41	381.06	10.92	-39.49
CCC1(CC)CCC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300018294404	0	48	0.0	-31.20	353.64	10.69	-20.51
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCOC2)C1=CC=C(Cl)C=C1	REAL300018294405	0	41	0.0	-30.39	338.95	9.42	-20.97
O=C([O-])C([NH2+]CC1CC1C1=CC=C(F)C=C1)C1=CC=C(Cl)C=C1	REAL300018294406	0	40	0.0	-35.12	346.40	11.62	-23.50
CC(CC1=COC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294407	0	42	0.0	-38.52	354.37	11.10	-27.42
NS(=O)(=O)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294408	0	38	0.0	-37.26	346.30	4.41	-32.85
NS(=O)(=O)C1=CC=CC(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294408	1	37	-1.0	-47.78	344.86	3.30	-44.48
CCCN1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294409	0	39	0.0	-30.77	330.02	8.70	-22.07
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294409	1	38	-1.0	-39.90	329.90	7.63	-32.27
CC1=CC=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)NC2=C1	REAL300018294410	0	40	0.0	-32.82	345.39	10.06	-22.76
O=C([O-])C([NH2+]CC1=C2CCCN2N=C1)C1=CC=C(Cl)C=C1	REAL300018294411	0	37	0.0	-32.01	317.29	8.03	-23.98
O=C([O-])C(NCC1=C2CCCN2N=C1)C1=CC=C(Cl)C=C1	REAL300018294411	1	36	-1.0	-48.26	319.67	7.00	-41.26
O=C([O-])C(NCC1=NN2CCCC2=C1)C1=CC=C(Cl)C=C1	REAL300018294412	0	36	-1.0	-49.52	318.30	6.86	-42.66
O=C([O-])C(NCC1=NC=C(C(F)(F)F)S1)C1=CC=C(Cl)C=C1	REAL300018294413	0	31	-1.0	-38.59	317.38	6.66	-31.93
O=C([O-])C([NH2+]C1CCCCC(C2=CC=CC=C2)C1)C1=CC=C(Cl)C=C1	REAL300018294414	0	49	0.0	-32.51	379.13	12.66	-19.85
O=C([O-])C(NCC1=CC2=CC=CN=C2O1)C1=CC=C(Cl)C=C1	REAL300018294415	0	34	-1.0	-48.28	315.85	5.89	-42.39
CC1=CC(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C=C2)=CC(C)=C1	REAL300018294416	0	49	0.0	-32.69	409.16	14.20	-18.49
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CC=C1N1C=NC=N1	REAL300018294417	0	42	0.0	-39.01	364.58	12.94	-26.07
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300018294418	0	45	0.0	-32.00	340.06	10.51	-21.49
CC1(C)CCCC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300018294419	0	45	0.0	-31.41	331.61	10.05	-21.36
CC(C)(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300018294420	0	51	0.0	-32.14	369.76	11.22	-20.92
O=C([O-])C(NCC1=CC2=CC(F)=CC=C2O1)C1=CC=C(Cl)C=C1	REAL300018294421	0	35	-1.0	-44.26	327.25	9.05	-35.21
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)F)C=C1)C1=CC=C(Cl)C=C1	REAL300018294422	0	40	0.0	-38.03	356.51	10.01	-28.02
O=C([O-])C([NH2+]CC1=CC2=C(C=C1OC(F)F)OCO2)C1=CC=C(Cl)C=C1	REAL300018294423	0	40	0.0	-34.84	356.06	7.76	-27.08
O=C([O-])C(NCC1=CC2=C(C=C1OC(F)F)OCO2)C1=CC=C(Cl)C=C1	REAL300018294423	1	39	-1.0	-44.60	355.81	6.63	-37.97
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C(Br)=C1	REAL300018294424	0	37	0.0	-31.59	332.73	9.15	-22.44
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)C(Br)=C1	REAL300018294424	1	36	-1.0	-42.43	339.70	8.14	-34.29
COCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294425	0	40	0.0	-31.04	345.25	9.12	-21.92
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294426	0	43	0.0	-35.40	388.10	11.73	-23.67
CC1=NN(C2=CC=C(Cl)C=C2)C=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294426	1	42	-1.0	-46.45	389.05	10.73	-35.72
CN(C)CC1=NC(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=CS1	REAL300018294427	0	39	-1.0	-46.48	354.16	4.95	-41.53
O=C([O-])C([NH2+]CC1=CC=C(SC2=CC=CC=C2)C=C1)C1=CC=C(Cl)C=C1	REAL300018294428	0	44	0.0	-33.55	391.42	13.53	-20.02
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294429	0	50	0.0	-37.94	400.91	10.43	-27.51
CC1=CC=C(CC[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294430	0	39	0.0	-35.01	335.03	10.91	-24.10
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1OC	REAL300018294431	0	44	0.0	-32.18	362.26	9.16	-23.02
O=C([O-])C([NH2+]CC1=CC=CC=C1C1CC1)C1=CC=C(Cl)C=C1	REAL300018294432	0	40	0.0	-28.99	331.35	11.35	-17.64
CC1=C(Br)C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)S1	REAL300018294433	0	33	0.0	-30.42	324.70	9.96	-20.46
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1F)C1=CC=C(Cl)C=C1	REAL300018294434	0	36	0.0	-34.02	325.52	10.34	-23.68
CC1=CC(C)=CC(CC[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294435	0	42	0.0	-34.94	356.47	11.56	-23.38
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C(C)=C1OC	REAL300018294436	0	50	0.0	-33.12	400.26	10.52	-22.60
COC1=CC=C(N2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C=N2)C=C1	REAL300018294437	0	44	0.0	-34.30	378.51	9.91	-24.39
COC1=CC=C(N2C=C(CNC(C(=O)[O-])C3=CC=C(Cl)C=C3)C=N2)C=C1	REAL300018294437	1	43	-1.0	-44.42	380.06	8.86	-35.56
CC(CCC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294438	0	39	0.0	-32.20	338.94	10.50	-21.70
COCCC1=CC=C(OCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294439	0	50	0.0	-29.56	413.72	10.19	-19.37
CCC(CC1=CC=C(Br)C=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294440	0	42	0.0	-35.49	361.89	11.80	-23.69
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294441	0	43	0.0	-36.96	382.67	11.94	-25.02
CC1=NN(C2=CC=CC=C2Cl)C=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294441	1	42	-1.0	-51.21	384.55	10.84	-40.37
O=C([O-])C([NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1)C1=CC=C(Cl)C=C1	REAL300018294442	0	46	0.0	-31.52	378.43	12.99	-18.53
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=N2)=NN1)C1=CC=C(Cl)C=C1	REAL300018294443	0	39	0.0	-37.20	348.30	7.69	-29.51
O=C([O-])C(NCC1=CC(C2=CC=CC=N2)=NN1)C1=CC=C(Cl)C=C1	REAL300018294443	1	38	-1.0	-50.93	349.14	6.69	-44.24
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294444	0	39	0.0	-32.44	330.08	8.49	-23.95
CN1N=CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)=CN=C21	REAL300018294445	0	38	0.0	-37.25	336.42	8.59	-28.66
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294446	0	42	0.0	-33.96	356.51	11.61	-22.35
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294447	0	45	0.0	-37.02	379.25	12.15	-24.87
COCC(CC1CCOCC1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294448	0	47	0.0	-30.56	364.17	8.46	-22.10
CN1C=C(CCC[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=N1	REAL300018294449	0	39	0.0	-35.70	336.01	8.74	-26.96
CN1CCN(C2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C=N2)CC1	REAL300018294450	0	48	0.0	-35.45	395.49	7.74	-27.71
C[NH+]1CCN(C2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C=N2)CC1	REAL300018294450	1	49	1.0	-70.75	398.38	10.11	-60.64
O=C([O-])C([NH2+]C1CC=C(C2=CC=C(Cl)C=C2)CC1)C1=CC=C(Cl)C=C1	REAL300018294451	0	44	0.0	-34.23	379.75	12.89	-21.34
O=C([O-])C(NCC1=C(C2CC2)N(C2=CC=CC=C2)N=N1)C1=CC=C(Cl)C=C1	REAL300018294452	0	45	-1.0	-58.90	383.74	10.05	-48.85
CN1C2=CC=C(C(F)(F)F)C=C2N=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294453	0	41	-1.0	-40.67	377.27	9.74	-30.93
CC1CCC2=C(C1)SC(CNC(C(=O)[O-])C1=CC=C(Cl)C=C1)=N2	REAL300018294454	0	41	-1.0	-43.17	360.00	8.69	-34.48
CCC1=CN=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)S1	REAL300018294455	0	34	-1.0	-45.14	321.34	7.14	-38.00
O=C([O-])C([NH2+]C1CCC2COCCC2C1)C1=CC=C(Cl)C=C1	REAL300018294456	0	44	0.0	-29.84	337.17	8.99	-20.85
CC1(C)CC2(CC([NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C2)CO1	REAL300018294457	0	44	0.0	-32.67	356.05	8.96	-23.71
CC1CC2(CC([NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C2)CO1	REAL300018294458	0	41	0.0	-35.86	328.47	8.04	-27.82
O=C([O-])C([NH2+]C1CCOC2=CC=CC=C2C1)C1=CC=C(Cl)C=C1	REAL300018294459	0	41	0.0	-31.49	336.29	9.68	-21.81
O=C([O-])C([NH2+]C1CCCC2=C(C=CS2)C1)C1=CC=C(Cl)C=C1	REAL300018294460	0	40	0.0	-35.64	335.07	10.62	-25.02
CN1C=NC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)=C21	REAL300018294461	0	39	0.0	-33.14	328.60	10.65	-22.49
COC1=CC=C(C)C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294462	0	40	0.0	-28.30	331.42	9.21	-19.09
O=C([O-])C(NCC1=NOC(C2CCC2)=C1)C1=CC=C(Cl)C=C1	REAL300018294463	0	38	-1.0	-47.68	335.84	8.58	-39.10
CC1(C2=CC(CNC(C(=O)[O-])C3=CC=C(Cl)C=C3)=NO2)CC1	REAL300018294464	0	38	-1.0	-45.49	340.54	8.61	-36.88
CCC1=CC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294465	0	39	0.0	-28.36	322.58	10.65	-17.71
CC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294466	0	36	0.0	-33.33	318.01	10.14	-23.19
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C(C)=C1C	REAL300018294467	0	42	0.0	-28.10	336.67	11.03	-17.07
O=C([O-])C([NH2+]CC1=CN=C2CCCCCN12)C1=CC=C(Cl)C=C1	REAL300018294468	0	43	0.0	-30.18	348.18	9.87	-20.31
O=C([O-])C(NCC1=CN=C2CCCCCN12)C1=CC=C(Cl)C=C1	REAL300018294468	1	42	-1.0	-46.27	347.64	8.77	-37.50
COC1=CC=C2SC(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)=CC2=C1	REAL300018294469	0	40	0.0	-31.35	359.07	10.28	-21.07
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NO1)C1=CC=C(Cl)C=C1	REAL300018294470	0	38	-1.0	-49.99	348.12	9.58	-40.41
CCN1CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)=CC=C21	REAL300018294471	0	45	0.0	-31.24	369.50	10.03	-21.21
CC1(C)CC2(CO1)CCC([NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1)CC2	REAL300018294472	0	50	0.0	-32.29	378.64	9.75	-22.54
CSC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1Cl	REAL300018294473	0	37	0.0	-32.11	347.34	10.93	-21.18
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CC=C1C1CC1	REAL300018294474	0	43	0.0	-30.02	357.22	12.02	-18.00
COC1=CC=CC2=C1CCCC([NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1)C2	REAL300018294475	0	47	0.0	-36.46	371.38	10.84	-25.62
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CC=N1	REAL300018294476	0	39	0.0	-35.26	339.13	7.04	-28.22
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1C1CC1	REAL300018294477	0	43	0.0	-30.12	356.63	12.03	-18.09
CC1=NN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C(C)=C2)C=C1	REAL300018294478	0	46	0.0	-36.38	383.55	11.66	-24.72
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)C(F)(F)F)C=C1)C1=CC=C(Cl)C=C1	REAL300018294479	0	39	0.0	-33.79	363.34	11.34	-22.45
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294480	0	43	0.0	-35.32	379.13	11.66	-23.66
CC1=NN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C=C2)C=C1Cl	REAL300018294481	0	43	0.0	-37.52	387.73	11.71	-25.81
O=C([O-])C(NCC1=CN=C(C2CCOCC2)O1)C1=CC=C(Cl)C=C1	REAL300018294482	0	42	-1.0	-48.31	365.43	4.88	-43.43
O=C([O-])C(NCC1=NOC(C2CC2)=C1)C1=CC=C(Cl)C=C1	REAL300018294483	0	35	-1.0	-45.82	321.77	8.14	-37.68
CC1OC2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C=C2C1C	REAL300018294484	0	44	0.0	-32.92	365.52	10.56	-22.36
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1OC(F)F	REAL300018294485	0	40	0.0	-35.28	351.44	9.79	-25.49
CC(C)C1=CC=C(O)C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294486	0	43	0.0	-32.72	360.01	8.77	-23.95
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)NN=C1C(F)(F)F	REAL300018294487	0	36	0.0	-34.39	328.19	7.29	-27.10
CC1=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)NN=C1C(F)(F)F	REAL300018294487	1	35	-1.0	-41.49	330.68	6.32	-35.17
O=C([O-])C([NH2+]C1CCC2(CCC2)CC1)C1=CC=C(Cl)C=C1	REAL300018294488	0	43	0.0	-31.08	333.43	10.42	-20.66
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1O	REAL300018294489	0	37	0.0	-32.64	321.29	7.30	-25.34
O=C([O-])C(NCC1=NC(C2CC2)=CS1)C1=CC=C(Cl)C=C1	REAL300018294490	0	35	-1.0	-47.04	327.41	7.55	-39.49
O=C([O-])C(NCC1=CN(CC2CC2)N=N1)C1=CC=C(Cl)C=C1	REAL300018294491	0	38	-1.0	-44.50	341.15	7.28	-37.22
O=C([O-])C([NH2+]CC1=CC=C2CCOC2=C1)C1=CC=C(Cl)C=C1	REAL300018294492	0	38	0.0	-30.60	326.04	9.24	-21.36
O=C([O-])C(NCC1=NC2=C(CCCC2)N1)C1=CC=C(Cl)C=C1	REAL300018294493	0	39	-1.0	-43.93	334.57	7.46	-36.47
O=C([O-])C([NH2+]CC1=CC=C2COCCC2=C1)C1=CC=C(Cl)C=C1	REAL300018294494	0	41	0.0	-31.43	343.91	9.49	-21.94
O=C([O-])C([NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1)C1=CC=C(Cl)C=C1	REAL300018294495	0	41	0.0	-35.64	354.48	9.25	-26.39
O=C([O-])C([NH2+]C1CC(COCC2=CC=CC=C2)C1)C1=CC=C(Cl)C=C1	REAL300018294496	0	47	0.0	-32.86	395.36	11.41	-21.45
CSC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294497	0	37	0.0	-29.53	330.41	10.42	-19.11
O=C([O-])C([NH2+]C1CCC2=CC(Cl)=CC=C2C1)C1=CC=C(Cl)C=C1	REAL300018294498	0	40	0.0	-35.09	345.70	11.48	-23.61
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Br)C1)C1=CC=C(Cl)C=C1	REAL300018294499	0	40	0.0	-32.12	353.80	11.70	-20.42
O=C([O-])C([NH2+]CC1=CC=C(CC2CC2)S1)C1=CC=C(Cl)C=C1	REAL300018294500	0	40	0.0	-27.94	356.01	11.68	-16.26
O=C([O-])C([NH2+]CC1=CC=C(OC2CC2)C=C1)C1=CC=C(Cl)C=C1	REAL300018294501	0	41	0.0	-31.97	351.36	10.40	-21.57
O=C([O-])C([NH2+]CC1=CC=C(OC(F)(F)F)C=C1F)C1=CC=C(Cl)C=C1	REAL300018294502	0	37	0.0	-34.58	343.69	9.27	-25.31
O=C([O-])C(NCC1=CC=C(OC(F)(F)F)C=C1F)C1=CC=C(Cl)C=C1	REAL300018294502	1	36	-1.0	-40.01	343.31	8.17	-31.84
O=C([O-])C([NH2+]CC1=CC=CC(C(F)(F)C(F)(F)F)=C1)C1=CC=C(Cl)C=C1	REAL300018294503	0	39	0.0	-30.85	361.38	11.28	-19.57
CC1=NC=CN1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C(C)=C1	REAL300018294504	0	46	0.0	-35.82	385.47	12.44	-23.38
CC1=C(C)N(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C=C2)C=N1	REAL300018294505	0	46	0.0	-38.07	389.87	13.07	-25.00
O=C([O-])C([NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1)C1=CC=C(Cl)C=C1	REAL300018294506	0	47	0.0	-30.17	385.17	13.43	-16.74
C[NH+](C)CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294507	0	48	1.0	-67.49	391.66	12.17	-55.32
CC1=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)OC2=CC=C(F)C=C12	REAL300018294508	0	38	-1.0	-43.71	347.39	9.67	-34.04
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294509	0	39	0.0	-38.28	348.24	11.28	-27.00
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294510	0	43	0.0	-35.40	372.21	10.58	-24.82
CCCN1C=CC(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=N1	REAL300018294511	0	38	-1.0	-49.79	339.10	7.74	-42.05
CCCN1C=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=N1	REAL300018294511	1	39	0.0	-28.69	336.72	8.77	-19.92
CC(C)N1C=CC(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=N1	REAL300018294512	0	38	-1.0	-49.32	336.02	7.54	-41.78
CC(C)(C)C1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294513	0	44	0.0	-30.73	361.59	9.90	-20.83
O=C([O-])C(NCC1=NN(CC(F)(F)F)C=C1)C1=CC=C(Cl)C=C1	REAL300018294514	0	35	-1.0	-49.01	334.05	7.42	-41.59
O=C([O-])C([NH2+]CC1=NN(CC(F)(F)F)C=C1)C1=CC=C(Cl)C=C1	REAL300018294514	1	36	0.0	-32.86	334.42	8.53	-24.33
CN1C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=NC2=C1CCCC2	REAL300018294515	0	42	-1.0	-51.64	354.49	9.02	-42.62
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2C=N1)C1=CC=C(Cl)C=C1	REAL300018294516	0	38	0.0	-33.84	331.35	9.83	-24.01
O=C([O-])C(NCC1=CC2=CC=CC=C2C=N1)C1=CC=C(Cl)C=C1	REAL300018294516	1	37	-1.0	-50.40	334.11	8.88	-41.52
COC1=NC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CC=C1C	REAL300018294517	0	39	0.0	-34.88	337.50	6.78	-28.10
COC1=NC(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=CC=C1C	REAL300018294517	1	38	-1.0	-45.88	340.26	5.85	-40.03
O=C([O-])C([NH2+]CC1=CC=CC(C(F)F)=C1F)C1=CC=C(Cl)C=C1	REAL300018294518	0	36	0.0	-30.17	330.71	10.39	-19.78
O=C([O-])C(NCC1=CC=CC(C(F)F)=C1F)C1=CC=C(Cl)C=C1	REAL300018294518	1	35	-1.0	-44.80	327.58	9.22	-35.58
O=C([O-])C([NH2+]CC1=CC=CC2=C1COCC2)C1=CC=C(Cl)C=C1	REAL300018294519	0	41	0.0	-31.56	335.07	9.36	-22.20
CCOC1=CC=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294520	0	40	0.0	-30.00	357.54	10.22	-19.78
CCOC1=CC=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294520	1	39	-1.0	-48.19	359.97	9.23	-38.96
O=C([O-])C(NCC1=CC2=C(CCCC2)O1)C1=CC=C(Cl)C=C1	REAL300018294521	0	39	-1.0	-44.00	335.90	9.20	-34.80
CCC(C)N1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294522	0	42	0.0	-32.07	353.46	9.22	-22.85
CCC(C)N1N=CC=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294522	1	41	-1.0	-45.41	354.27	8.23	-37.18
O=C([O-])C([NH2+]CC1=CN(C2CCCCC2)N=C1)C1=CC=C(Cl)C=C1	REAL300018294523	0	46	0.0	-33.72	374.84	10.45	-23.27
O=C([O-])C(NCC1=CN(C2CCCCC2)N=C1)C1=CC=C(Cl)C=C1	REAL300018294523	1	45	-1.0	-45.19	376.40	9.40	-35.79
O=C([O-])C([NH2+]C1CC2CCCCC2C1)C1=CC=C(Cl)C=C1	REAL300018294524	0	43	0.0	-29.16	336.39	10.67	-18.49
COC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=CC=C1C(C)(C)C	REAL300018294525	0	49	0.0	-28.08	384.26	11.15	-16.93
COC1=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)C=CC=C1C(C)(C)C	REAL300018294525	1	48	-1.0	-45.12	384.35	10.05	-35.07
CN1C=C(Br)N=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294526	0	32	-1.0	-48.46	312.90	7.22	-41.24
CN1C=C(Br)N=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294526	1	33	0.0	-38.70	312.41	8.27	-30.43
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=N1	REAL300018294527	0	39	0.0	-31.31	331.29	6.69	-24.62
O=C([O-])C(NCC1=NC2=CC=CC=C2S1)C1=CC=C(Cl)C=C1	REAL300018294528	0	34	-1.0	-48.88	323.28	7.83	-41.05
COC1=CC=CC(C2CC([NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C2)=C1	REAL300018294529	0	44	0.0	-35.34	364.32	10.47	-24.87
CC1=NOC(C2CC([NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C2)=N1	REAL300018294530	0	38	0.0	-37.51	331.37	6.92	-30.59
O=C([O-])C([NH2+]C1CC(C2CCOCC2)C1)C1=CC=C(Cl)C=C1	REAL300018294531	0	44	0.0	-33.81	348.79	9.00	-24.81
CCCN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294532	0	39	0.0	-28.85	328.47	10.29	-18.56
CCCN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294532	1	38	-1.0	-50.14	331.48	9.30	-40.84
O=C([O-])C([NH2+]CC=CC1=CC=C2OCOC2=C1)C1=CC=C(Cl)C=C1	REAL300018294533	0	40	0.0	-37.00	349.22	9.41	-27.59
O=C([O-])C([NH2+]CC1=CC=C(CC2CCC2)C=C1)C1=CC=C(Cl)C=C1	REAL300018294534	0	46	0.0	-30.37	383.21	12.98	-17.39
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C(C)=C1	REAL300018294535	0	46	0.0	-34.36	366.70	10.20	-24.16
CCC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=NN1CC	REAL300018294536	0	42	0.0	-29.03	349.84	9.34	-19.69
CCC1=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)C=NN1CC	REAL300018294536	1	41	-1.0	-45.39	354.63	8.30	-37.09
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C(C(F)(F)F)=CO1	REAL300018294537	0	36	0.0	-25.41	329.23	9.18	-16.23
CC1=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)C(C(F)(F)F)=CO1	REAL300018294537	1	35	-1.0	-42.47	332.46	8.11	-34.36
CC(F)(F)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294538	0	39	0.0	-30.43	343.40	10.92	-19.51
O=C([O-])C([NH2+]CC1=CC=C(C2=CSC=C2)N=C1)C1=CC=C(Cl)C=C1	REAL300018294539	0	39	0.0	-33.29	355.04	10.24	-23.05
COC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C(C)=C1	REAL300018294540	0	49	0.0	-33.56	393.75	11.32	-22.24
O=C([O-])C([NH2+]C1CC2CCCCCC2C1)C1=CC=C(Cl)C=C1	REAL300018294541	0	46	0.0	-29.10	343.79	10.98	-18.12
CC1CCC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC2=CC=CC=C21	REAL300018294542	0	46	0.0	-34.99	352.43	11.68	-23.31
O=C([O-])C([NH2+]CC1=CC=C(C2=CSC=C2)C=C1)C1=CC=C(Cl)C=C1	REAL300018294543	0	40	0.0	-32.40	357.71	11.89	-20.51
CCOC1=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CC=C1O	REAL300018294544	0	50	0.0	-36.38	411.07	9.62	-26.76
O=C([O-])C([NH2+]CC1=CC=CC2=CC(Cl)=CC=C21)C1=CC=C(Cl)C=C1	REAL300018294545	0	39	0.0	-32.06	346.40	12.02	-20.04
COC1=CC=CC(OC2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)C=C2)=C1	REAL300018294546	0	48	0.0	-33.92	410.34	11.62	-22.30
COC1=CC=CC=C1OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294547	0	48	0.0	-34.86	411.44	12.24	-22.62
O=C([O-])C([NH2+]CC1=CC=CC(SC(F)(F)F)=C1)C1=CC=C(Cl)C=C1	REAL300018294548	0	37	0.0	-31.36	346.60	10.86	-20.50
O=C([O-])C([NH2+]CC1=CC=C2CCOCC2=C1)C1=CC=C(Cl)C=C1	REAL300018294549	0	41	0.0	-32.46	345.82	9.55	-22.91
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)SC2=CC(F)=CC=C12	REAL300018294550	0	39	0.0	-33.45	350.74	11.53	-21.92
O=C([O-])C([NH2+]CC1=CC(C2=CC=NC=C2)=NN1)C1=CC=C(Cl)C=C1	REAL300018294551	0	39	0.0	-37.30	345.41	7.59	-29.71
O=C([O-])C([NH2+]CC=CC1=CC=NC=C1)C1=CC=C(Cl)C=C1	REAL300018294552	0	36	0.0	-35.27	316.26	8.94	-26.33
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)N=C1	REAL300018294553	0	38	0.0	-27.26	330.03	9.04	-18.22
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)N=C1	REAL300018294553	1	37	-1.0	-47.00	331.09	7.99	-39.01
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1OCCO	REAL300018294554	0	45	0.0	-36.85	384.09	6.50	-30.35
O=C([O-])C([NH2+]CC1=CC2=CN=CC=C2C=C1)C1=CC=C(Cl)C=C1	REAL300018294555	0	38	0.0	-35.31	333.11	9.93	-25.38
CC1=CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)=C2O1	REAL300018294556	0	39	0.0	-27.41	340.02	10.58	-16.83
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)F)C=C1F)C1=CC=C(Cl)C=C1	REAL300018294557	0	36	0.0	-36.22	335.12	10.46	-25.76
O=C([O-])C(NCC1=CC=C(C(F)(F)F)C=C1F)C1=CC=C(Cl)C=C1	REAL300018294557	1	35	-1.0	-41.86	336.15	9.47	-32.39
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1F	REAL300018294558	0	43	0.0	-32.81	365.71	10.33	-22.48
CC1=NN(C2CCCC2)C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294559	0	46	0.0	-29.97	377.00	10.46	-19.51
CC1=NN(C2CCCC2)C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1	REAL300018294559	1	45	-1.0	-41.41	378.16	9.41	-32.00
O=C([O-])C([NH2+]CC1=CC=NN1CC(F)F)C1=CC=C(Cl)C=C1	REAL300018294560	0	36	0.0	-33.80	324.70	8.10	-25.70
O=C([O-])C(NCC1=CC=NN1CC(F)F)C1=CC=C(Cl)C=C1	REAL300018294560	1	35	-1.0	-40.38	327.42	7.09	-33.29
O=C([O-])C([NH2+]CC1=CC2=C[NH+]=CC=C2N1)C1=CC=C(Cl)C=C1	REAL300018294561	0	37	1.0	-67.41	320.87	8.09	-59.32
O=C([O-])C([NH2+]CC1=CN(C2=CC=CC(F)=C2)N=C1)C1=CC=C(Cl)C=C1	REAL300018294562	0	40	0.0	-34.74	355.44	10.68	-24.06
O=C([O-])C(NCC1=CN(C2=CC=CC(F)=C2)N=C1)C1=CC=C(Cl)C=C1	REAL300018294562	1	39	-1.0	-44.49	356.98	9.63	-34.86
O=C([O-])C(NCC1=NN(C2CCC2)C=C1)C1=CC=C(Cl)C=C1	REAL300018294563	0	39	-1.0	-49.18	341.18	8.14	-41.04
O=C([O-])C(NCC1=NN(CC(F)F)C=C1)C1=CC=C(Cl)C=C1	REAL300018294564	0	35	-1.0	-48.50	330.35	7.33	-41.17
O=C([O-])C([NH2+]CC1=NN(CC(F)F)C=C1)C1=CC=C(Cl)C=C1	REAL300018294564	1	36	0.0	-31.24	328.22	8.30	-22.94
O=C([O-])C(NCC1=NN(C2CC2(F)F)C=C1)C1=CC=C(Cl)C=C1	REAL300018294565	0	36	-1.0	-50.46	337.54	7.82	-42.64
O=C([O-])C([NH2+]CC1=NN(C2CC2(F)F)C=C1)C1=CC=C(Cl)C=C1	REAL300018294565	1	37	0.0	-31.99	338.06	8.90	-23.09
O=C([O-])C([NH2+]C1CC2CCCC(C2)C1)C1=CC=C(Cl)C=C1	REAL300018294566	0	43	0.0	-31.89	325.03	10.21	-21.68
O=C([O-])C(NCC1=NN(C2CCCC2)C=C1)C1=CC=C(Cl)C=C1	REAL300018294567	0	42	-1.0	-48.77	358.72	8.81	-39.96
O=C([O-])C([NH2+]CC1=C2OC=CC2=C(F)C=C1)C1=CC=C(Cl)C=C1	REAL300018294568	0	36	0.0	-30.39	325.88	9.85	-20.54
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC(Cl)=C1)C1=CC=C(Cl)C=C1	REAL300018294569	0	36	0.0	-32.41	334.89	10.26	-22.15
COC1=CC=CC(CN2CCC([NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)=C1	REAL300018294570	0	52	0.0	-31.90	410.88	9.06	-22.84
O=C([O-])C([NH2+]CC=CC1=CC=CC=C1)C1=CC=C(Cl)C=C1	REAL300018294571	0	37	0.0	-31.85	321.23	10.69	-21.16
COC1=CC=C2SC(CNC(C(=O)[O-])C3=CC=C(Cl)C=C3)=NC2=C1	REAL300018294572	0	38	-1.0	-45.08	351.87	7.06	-38.02
O=C([O-])C([NH2+]CC1=CN=C2C=C(Br)C=CN12)C1=CC=C(Cl)C=C1	REAL300018294573	0	36	0.0	-36.21	340.30	10.51	-25.70
CN1N=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1C1=CC=CO1	REAL300018294574	0	39	-1.0	-46.93	353.24	7.70	-39.23
O=C([O-])C([NH2+]CC1=CC=C(C2CCCCC2)C=C1)C1=CC=C(Cl)C=C1	REAL300018294575	0	49	0.0	-30.29	393.99	13.27	-17.02
CC1=NN(C2CCC2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294576	0	43	0.0	-31.12	359.87	9.82	-21.30
CC1=NN(C2CCC2)C=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294576	1	42	-1.0	-48.79	362.68	8.76	-40.03
COC1=CC=CC=C1C=CC[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294577	0	41	0.0	-32.38	351.53	10.11	-22.27
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC=N2)N=C1)C1=CC=C(Cl)C=C1	REAL300018294578	0	41	0.0	-35.62	359.38	9.74	-25.88
CN1N=C(C2=CC=CO2)C=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294579	0	39	-1.0	-42.32	353.99	7.61	-34.71
CC(C)(C)N1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C1	REAL300018294580	0	47	0.0	-31.59	354.37	7.92	-23.67
O=C([O-])C([NH2+]CC1=CC=C(CC2=CC=CC=C2)C=C1)C1=CC=C(Cl)C=C1	REAL300018294581	0	46	0.0	-31.88	393.61	13.89	-17.99
O=C([O-])C([NH2+]C1CC(C2=CC=C(OC(F)(F)F)C=C2)C1)C1=CC=C(Cl)C=C1	REAL300018294582	0	44	0.0	-35.44	379.95	10.99	-24.45
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=CC=N1)C1=CC=C(Cl)C=C1	REAL300018294583	0	42	0.0	-28.68	360.41	11.02	-17.66
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=CC=N1)C1=CC=C(Cl)C=C1	REAL300018294583	1	41	-1.0	-52.44	361.45	10.03	-42.41
CC1=CC=C(C2CCC([NH2+]C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)C=C1	REAL300018294584	0	49	0.0	-29.50	383.11	13.19	-16.31
O=C([O-])C([NH2+]CC1=CC=C(CF)C=C1)C1=CC=C(Cl)C=C1	REAL300018294585	0	36	0.0	-32.81	320.12	10.28	-22.53
O=C([O-])C([NH2+]CC1=CC=C(OC(F)(F)F)C(Cl)=C1)C1=CC=C(Cl)C=C1	REAL300018294586	0	37	0.0	-33.43	354.14	9.81	-23.62
O=C([O-])C([NH2+]CC1=CC=C2SC=CC2=C1)C1=CC=C(Cl)C=C1	REAL300018294587	0	36	0.0	-32.24	327.12	10.78	-21.46
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1)C1=CC=C(Cl)C=C1	REAL300018294588	0	42	0.0	-34.72	360.23	11.10	-23.62
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294589	0	39	0.0	-32.44	330.08	8.49	-23.95
O=C([O-])C([NH2+]C1CC2CC=CCC2C1)C1=CC=C(Cl)C=C1	REAL300018294590	0	41	0.0	-30.87	326.13	10.51	-20.36
CC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1C(F)(F)F	REAL300018294591	0	39	0.0	-34.90	335.70	11.03	-23.87
C=CCN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=N1	REAL300018294592	0	37	0.0	-35.33	327.34	8.62	-26.71
C=CCN1C=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)C=N1	REAL300018294592	1	36	-1.0	-45.35	327.83	7.56	-37.79
O=C([O-])C([NH2+]CC1=CC2=NNC=C2C=C1)C1=CC=C(Cl)C=C1	REAL300018294593	0	36	0.0	-33.73	316.43	8.11	-25.62
CCC(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018294594	0	45	0.0	-29.99	369.49	12.02	-17.97
O=C([O-])C([NH2+]C1CCC2(C1)CCOCC2)C1=CC=C(Cl)C=C1	REAL300018294595	0	44	0.0	-33.43	342.23	8.68	-24.75
CN1C(CC2=CC=CC=C2)=CN=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294596	0	45	-1.0	-54.99	392.62	10.94	-44.05
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCCC2)C1=CC=C(Cl)C=C1	REAL300018294597	0	43	0.0	-29.21	347.46	11.82	-17.39
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294598	0	40	0.0	-34.21	350.69	11.30	-22.91
O=C([O-])C([NH2+]CC1=CC=C(N2C=CN=N2)C=C1)C1=CC=C(Cl)C=C1	REAL300018294599	0	39	0.0	-42.81	343.19	9.34	-33.47
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)C=CC2=CC=CC=C12	REAL300018294600	0	42	0.0	-29.57	345.26	12.03	-17.54
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294601	0	51	0.0	-32.01	414.03	11.02	-20.99
CC(C)C1=NN(C(C)(C)C)C=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294601	1	50	-1.0	-43.80	415.86	9.99	-33.81
COC1=C2C=CNC2=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294602	0	41	0.0	-27.85	351.75	8.89	-18.96
COC1=C2C=CNC2=CC=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294602	1	40	-1.0	-55.30	354.49	7.78	-47.52
O=C([O-])C([NH2+]CC1=CC=C(N2CCC(O)C2)C=C1)C1=CC=C(Cl)C=C1	REAL300018294603	0	46	0.0	-32.52	379.74	6.47	-26.05
CCCN1N=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1C	REAL300018294604	0	42	0.0	-30.16	355.15	9.28	-20.88
CCCN1N=CC(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)=C1C	REAL300018294604	1	41	-1.0	-45.60	357.88	8.26	-37.34
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Cl)C=C2)=CN=C1N1C=CC=N1	REAL300018294605	0	42	0.0	-37.30	364.25	10.80	-26.50
O=C([O-])C([NH2+]C1CCC1CC1=CC=CC=C1)C1=CC=C(Cl)C=C1	REAL300018294606	0	43	0.0	-32.04	350.68	12.15	-19.89
CCCN1N=C(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294607	0	42	0.0	-29.67	351.94	9.28	-20.39
CCCN1N=C(C)C=C1CNC(C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018294607	1	41	-1.0	-45.86	359.17	8.27	-37.59
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(Cl)C=C2)O1	REAL300018294608	0	40	-1.0	-42.98	350.96	5.84	-37.14
O=C([O-])C1=CC=C(CNCC2=CN(C3=CC=C(F)C(Cl)=C3)N=N2)O1	REAL300018294609	0	35	-1.0	-53.72	336.42	6.34	-47.38
CSC1=CC=CC=C1CC(C)[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294610	0	40	0.0	-65.78	336.13	9.51	-56.27
O=C([O-])C1=CC=C(CNCC2=CC(Cl)=CC3=C2OCC3)O1	REAL300018294611	0	34	-1.0	-53.43	313.42	6.30	-47.13
O=C([O-])C1=CC=C(C[NH2+]CC2=CC(Cl)=CC3=C2OCC3)O1	REAL300018294611	1	35	0.0	-70.91	316.58	7.67	-63.24
O=C([O-])C1=CC=C(CNCC2=NC=C(Br)C=C2Br)O1	REAL300018294612	0	28	-1.0	-48.60	295.38	5.21	-43.39
COC1=CC=C(OC2=CC=C(C[NH2+]CC3=CC=C(C(=O)[O-])O3)C=C2)C=C1	REAL300018294613	0	45	0.0	-79.65	382.27	9.45	-70.20
COC1=CC=C(OC2=CC=C(CNCC3=CC=C(C(=O)[O-])O3)C=C2)C=C1	REAL300018294613	1	44	-1.0	-54.06	379.11	8.09	-45.97
CN1C=C(CNCC2=CC=C(C(=O)[O-])O2)C(C2CCCCC2)=N1	REAL300018294614	0	45	-1.0	-55.48	367.76	7.49	-47.99
CN1C=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C(C2CCCCC2)=N1	REAL300018294614	1	46	0.0	-76.37	370.92	8.85	-67.52
O=C([O-])C1=CC=C(CNCC2=CN(CC3=CC=CN=C3)N=N2)O1	REAL300018294615	0	37	-1.0	-57.18	333.93	4.51	-52.67
O=C([O-])C1=CC=C(CNCC2=CN(C3=CC=C(Cl)C(Cl)=C3)N=N2)O1	REAL300018294616	0	35	-1.0	-53.37	345.73	6.75	-46.62
O=C([O-])C1=CC=C(CNCC2=CC=C(OCC(F)(F)F)C(F)=C2)O1	REAL300018294617	0	36	-1.0	-54.90	338.08	6.72	-48.18
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(OCC(F)(F)F)C(F)=C2)O1	REAL300018294617	1	37	0.0	-85.30	341.23	8.08	-77.22
COC1=CC=C2CCC([NH2+]CC3=CC=C(C(=O)[O-])O3)CC2=C1	REAL300018294618	0	41	0.0	-73.59	330.91	8.15	-65.44
CC1=NNC(C)=C1S(=O)(=O)N1CCC([NH2+]CC2=CC=C(C(=O)[O-])O2)CC1	REAL300018294619	0	48	0.0	-82.03	388.60	4.06	-77.97
O=C([O-])C1=CC=C(C[NH2+]C(CCC2=CC=CC=C2)CC2=CC=CC=C2)O1	REAL300018294620	0	49	0.0	-73.65	398.66	13.01	-60.64
CCCC(CCC1=CC=CC=C1)[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294621	0	45	0.0	-68.55	356.67	10.81	-57.74
O=C([O-])C1=CC=C(CNCC2=C(Br)C=CS2)O1	REAL300018294622	0	26	-1.0	-51.51	270.60	5.59	-45.92
O=C([O-])C1=CC=C(C[NH2+]CC2=C(Br)C=CS2)O1	REAL300018294622	1	27	0.0	-68.58	273.75	6.95	-61.63
O=C([O-])C1=CC=C(CNCC2=CC(Br)=CC3=C2OCC3)O1	REAL300018294623	0	34	-1.0	-53.34	317.99	6.40	-46.94
O=C([O-])C1=CC=C(C[NH2+]CC2=CC(Br)=CC3=C2OCC3)O1	REAL300018294623	1	35	0.0	-70.79	321.14	7.77	-63.02
CC(CCC1=CC=C2OCOC2=C1)[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294624	0	42	0.0	-74.67	347.11	8.10	-66.57
COC1=CC=C(CC(C)[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018294625	0	44	0.0	-74.84	357.62	7.86	-66.98
CC(CCC1=CC=C(OC(F)F)C=C1)[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294626	0	43	0.0	-73.16	360.30	9.03	-64.13
COC1=CC=C(CCC(C)[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018294627	0	43	0.0	-72.75	350.54	8.74	-64.01
CC=CCOC1=CC=C(CCC(C)[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018294628	0	50	0.0	-71.37	407.01	11.11	-60.26
CC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294629	0	39	0.0	-70.83	337.61	9.67	-61.16
CC1CC([NH2+]CC2=CC=C(C(=O)[O-])O2)CN(CC2=CC=CC=C2)C1	REAL300018294630	0	48	0.0	-68.71	372.39	8.81	-59.90
CC1CC(NCC2=CC=C(C(=O)[O-])O2)C[N@H+](CC2=CC=CC=C2)C1	REAL300018294630	1	48	0.0	-69.45	377.87	9.49	-59.96
CC1CC(NCC2=CC=C(C(=O)[O-])O2)C[N@@H+](CC2=CC=CC=C2)C1	REAL300018294630	1	48	0.0	-70.02	366.93	8.90	-61.12
O=C([O-])C1=CC=C(CNCC2=CN=C(C3=CC=C(Cl)C=C3)S2)O1	REAL300018294631	0	35	-1.0	-50.66	342.68	7.49	-43.17
O=C([O-])C1=CC=C(C[NH2+]CC2=CN=C(C3=CC=C(Cl)C=C3)S2)O1	REAL300018294631	1	36	0.0	-76.22	345.83	8.86	-67.36
O=C([O-])C1=CC=C(CNCC2=C(F)C=CC=C2OC(F)(F)F)O1	REAL300018294632	0	33	-1.0	-51.52	310.90	5.82	-45.70
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C3C(=C2)CCN3CC2=CC=CC=C2)O1	REAL300018294633	0	49	0.0	-75.20	401.16	10.81	-64.39
O=C([O-])C1=CC=C(CNCC2=CC=C3C(=C2)CCN3CC2=CC=CC=C2)O1	REAL300018294633	1	48	-1.0	-53.05	398.01	9.45	-43.60
O=C([O-])C1=CC=C(CNCC2=CN(C3=CC=C(C(F)(F)F)C=C3)N=C2)O1	REAL300018294634	0	39	-1.0	-55.69	358.47	8.17	-47.52
O=C([O-])C1=CC=C(C[NH2+]CC2=CN(C3=CC=C(C(F)(F)F)C=C3)N=C2)O1	REAL300018294634	1	40	0.0	-82.16	361.62	9.53	-72.63
CC1=CC=CC=C1N1C=C(CNCC2=CC=C(C(=O)[O-])O2)N=N1	REAL300018294635	0	38	-1.0	-55.58	329.74	6.51	-49.07
COCCOCC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018294636	0	44	0.0	-75.26	374.62	7.27	-67.99
COCCOCC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018294636	1	43	-1.0	-51.79	371.47	5.91	-45.88
CN(C)C1=CC(Cl)=CC(Cl)=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294637	0	37	-1.0	-48.80	345.19	6.84	-41.96
O=C([O-])C1=CC=C(C[NH2+]C2CCN(C3=CC=[NH+]C=C3)CC2)O1	REAL300018294638	0	42	1.0	-109.66	329.93	6.34	-103.32
CN1N=CC=C1C1=CC=CC=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294639	0	40	0.0	-75.36	336.43	8.14	-67.22
CN1N=CC=C1C1=CC=CC=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294639	1	39	-1.0	-55.71	335.80	7.90	-47.81
O=C([O-])C1=CC=C(CNCC2=C(Cl)C=CC=C2N2CCOCC2)O1	REAL300018294640	0	42	-1.0	-50.66	351.82	6.31	-44.35
O=C([O-])C1=CC=C(C[NH2+]CC2=C(Cl)C=CC=C2N2CCOCC2)O1	REAL300018294640	1	43	0.0	-65.81	364.47	7.24	-58.57
CC1CN(C2=CC=CC=C2C[NH2+]CC2=CC=C(C(=O)[O-])O2)CCO1	REAL300018294641	0	46	0.0	-70.52	371.04	7.63	-62.89
CC1CN(C2=CC=CC=C2CNCC2=CC=C(C(=O)[O-])O2)CCO1	REAL300018294641	1	45	-1.0	-49.72	367.97	6.21	-43.51
CC(C)C1=CC=C(C2(O)CCC([NH2+]CC3=CC=C(C(=O)[O-])O3)CC2)C=C1	REAL300018294642	0	53	0.0	-71.31	405.26	9.10	-62.21
CS(=O)(=O)CC1CCC([NH2+]CC2=CC=C(C(=O)[O-])O2)CC1	REAL300018294643	0	42	0.0	-77.82	341.85	4.97	-72.85
CC1=C(CNCC2=CC=C(C(=O)[O-])O2)N2C(C3CC3)=CSC2=N1	REAL300018294644	0	39	-1.0	-55.48	344.42	7.97	-47.51
CC1=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)N2C(C3CC3)=CSC2=N1	REAL300018294644	1	40	0.0	-76.64	345.12	9.35	-67.29
CC1=CC=CC=C1C1=CC=CC=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294645	0	43	0.0	-68.88	352.43	11.15	-57.73
CC1=CC=CC=C1C1=CC=CC=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294645	1	42	-1.0	-53.17	352.42	9.80	-43.37
CC1=NN(C2=CC=CC(F)=C2)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294646	0	39	-1.0	-54.82	347.48	7.80	-47.02
CC1=NN(C2=CC=CC(F)=C2)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294646	1	40	0.0	-78.03	348.97	9.19	-68.84
CC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])O2)=CC=C1C(F)(F)F	REAL300018294647	0	36	0.0	-79.18	318.50	8.83	-70.35
CC1=CC(CNCC2=CC=C(C(=O)[O-])O2)=CC=C1C(F)(F)F	REAL300018294647	1	35	-1.0	-49.35	315.35	7.47	-41.88
O=C([O-])C1=CC=C(CNCC2=CC=C(OC3=CC=C(F)C=C3)N=C2)O1	REAL300018294648	0	39	-1.0	-52.30	353.94	6.34	-45.96
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(OC3=CC=C(F)C=C3)N=C2)O1	REAL300018294648	1	40	0.0	-81.27	357.09	7.70	-73.57
COC1=CC=C(C2=CC(C[NH2+]CC3=CC=C(C(=O)[O-])O3)=CC3=C2OCO3)C=N1	REAL300018294649	0	46	0.0	-86.34	398.00	6.34	-80.00
COC1=CC=C(C2=CC(CNCC3=CC=C(C(=O)[O-])O3)=CC3=C2OCO3)C=N1	REAL300018294649	1	45	-1.0	-55.83	394.84	4.98	-50.85
CCCCOC1=CC=CC=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294650	0	42	-1.0	-50.99	354.10	7.81	-43.18
CCCCOC1=CC=CC=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294650	1	43	0.0	-68.09	357.07	9.19	-58.90
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=CC(Br)=C2)O1	REAL300018294651	0	30	0.0	-75.72	285.37	7.93	-67.79
O=C([O-])C1=CC=C(CNCC2=CC=CC(Br)=C2)O1	REAL300018294651	1	29	-1.0	-52.05	282.22	6.57	-45.48
CCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018294652	0	41	0.0	-78.66	344.68	7.43	-71.23
CCOC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018294652	1	40	-1.0	-52.41	341.53	6.07	-46.34
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=CC=C(F)C=C3)O2)O1	REAL300018294653	0	36	-1.0	-52.38	327.58	7.90	-44.48
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=CC=C(F)C=C3)O2)O1	REAL300018294653	1	37	0.0	-75.12	330.73	9.27	-65.85
O=C([O-])C1=CC=C(C[NH2+]CC2=CC(Br)=CS2)O1	REAL300018294654	0	27	0.0	-73.20	275.77	7.04	-66.16
O=C([O-])C1=CC=C(CNCC2=CC(Br)=CS2)O1	REAL300018294654	1	26	-1.0	-48.54	272.62	5.68	-42.86
O=C([O-])C1=CC=C(CNCC2=CSC(C3=CC=C(F)C=C3)=N2)O1	REAL300018294655	0	35	-1.0	-51.55	332.18	6.81	-44.74
COC1=NC2=CC=CC=C2C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294656	0	38	-1.0	-54.32	331.92	4.93	-49.39
COC1=NC2=CC=CC=C2C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294656	1	39	0.0	-73.61	334.97	6.32	-67.29
O=C([O-])C1=CC=C(CNCC2=CC(C(F)(F)F)=CC=C2Cl)O1	REAL300018294657	0	32	-1.0	-50.48	311.63	7.42	-43.06
O=C([O-])C1=CC=C(C[NH2+]CC2=CC(C(F)(F)F)=CC=C2Cl)O1	REAL300018294657	1	33	0.0	-70.45	314.67	8.79	-61.66
O=C([O-])C1=CC=C(CNCC2=CC=C(F)C(C(F)(F)F)=C2)O1	REAL300018294658	0	32	-1.0	-50.23	305.25	7.00	-43.23
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(F)C(C(F)(F)F)=C2)O1	REAL300018294658	1	33	0.0	-82.40	308.40	8.36	-74.04
O=C([O-])C1=CC=C(CNCC2=CC(Cl)=CC=C2Cl)O1	REAL300018294659	0	29	-1.0	-51.28	292.05	6.88	-44.40
O=C([O-])C1=CC=C(C[NH2+]CC2=CC(Cl)=CC=C2Cl)O1	REAL300018294659	1	30	0.0	-71.01	293.50	8.27	-62.74
O=C([O-])C1=CC=C(CNCC2=CC=C(F)C=C2C(F)(F)F)O1	REAL300018294660	0	32	-1.0	-48.99	297.85	7.57	-41.42
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(F)C=C2C(F)(F)F)O1	REAL300018294660	1	33	0.0	-73.86	299.02	8.46	-65.40
O=C([O-])C1=CC=C(CNCC2=CC(F)=CC(C(F)(F)F)=C2)O1	REAL300018294661	0	32	-1.0	-51.76	306.06	7.01	-44.75
O=C([O-])C1=CC=C(C[NH2+]CC2=CC(F)=CC(C(F)(F)F)=C2)O1	REAL300018294661	1	33	0.0	-81.21	309.22	8.37	-72.84
O=C([O-])C1=CC=C(CNCC2=CC(F)=CC=C2Br)O1	REAL300018294662	0	29	-1.0	-51.38	285.78	6.52	-44.86
O=C([O-])C1=CC=C(CNCC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)O1	REAL300018294663	0	35	-1.0	-51.83	338.39	7.93	-43.90
O=C([O-])C1=CC=C(C[NH2+]CC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)O1	REAL300018294663	1	36	0.0	-82.60	341.54	9.29	-73.31
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=CC(C3=CC=CC=N3)=C2)O1	REAL300018294664	0	39	0.0	-75.08	335.74	9.20	-65.88
O=C([O-])C1=CC=C(CNCC2=CC=CC(C3=CC=CC=N3)=C2)O1	REAL300018294664	1	38	-1.0	-58.02	332.59	7.84	-50.18
CC1=NN(C(C)(C)C)C(C)=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294665	0	44	-1.0	-53.82	354.92	6.49	-47.33
CC1=NN(C(C)(C)C)C(C)=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294665	1	45	0.0	-73.23	358.07	7.86	-65.37
O=C([O-])C1=CC=C(CNCC2=CC(Br)=CC(C(F)(F)F)=C2)O1	REAL300018294666	0	32	-1.0	-51.42	320.95	7.55	-43.87
O=C([O-])C1=CC=C(C[NH2+]CC2=CC(Br)=CC(C(F)(F)F)=C2)O1	REAL300018294666	1	33	0.0	-80.23	324.10	8.91	-71.32
CC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C(Br)=C1	REAL300018294667	0	32	-1.0	-50.72	298.81	7.15	-43.57
CC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C(Br)=C1	REAL300018294667	1	33	0.0	-69.76	301.78	8.53	-61.23
O=C([O-])C1=CC=C(CNCC2=NC=CC=C2C(F)(F)F)O1	REAL300018294668	0	31	-1.0	-52.44	285.00	5.02	-47.42
COC1=CC=C2OC(CNCC3=CC=C(C(=O)[O-])O3)=CC2=C1	REAL300018294669	0	36	-1.0	-54.97	318.28	5.76	-49.21
COC1=CC=C2OC(C[NH2+]CC3=CC=C(C(=O)[O-])O3)=CC2=C1	REAL300018294669	1	37	0.0	-77.12	321.43	7.12	-70.00
CC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1Br	REAL300018294670	0	33	0.0	-73.74	303.58	8.50	-65.24
CC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1Br	REAL300018294670	1	32	-1.0	-48.59	300.42	7.14	-41.45
CN1C(CNCC2=CC=C(C(=O)[O-])O2)=NC2=CC=C(Cl)C=C21	REAL300018294671	0	35	-1.0	-52.68	324.91	6.83	-45.85
O=C([O-])C1=CC=C(CNCC2=CC=C(OC(F)F)C(F)=C2)O1	REAL300018294672	0	33	-1.0	-53.19	306.41	5.60	-47.59
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(OC(F)F)C(F)=C2)O1	REAL300018294672	1	34	0.0	-81.50	309.56	6.96	-74.54
CC1=NN2C(=NC(C)=C2CNCC2=CC=C(C(=O)[O-])O2)S1	REAL300018294673	0	34	-1.0	-57.41	315.27	5.12	-52.29
CC1=NN2C(=NC(C)=C2C[NH2+]CC2=CC=C(C(=O)[O-])O2)S1	REAL300018294673	1	35	0.0	-76.71	318.42	6.49	-70.22
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=CC(OCC3=CC=C(F)C=C3)=C2)O1	REAL300018294674	0	44	0.0	-75.92	381.76	10.66	-65.26
O=C([O-])C1=CC=C(CNCC2=CC=CC(OCC3=CC=C(F)C=C3)=C2)O1	REAL300018294674	1	43	-1.0	-55.00	378.61	9.30	-45.70
CN1C(CNCC2=CC=C(C(=O)[O-])O2)=NC2=CC(Cl)=CC=C21	REAL300018294675	0	35	-1.0	-53.49	324.98	6.84	-46.65
CC(C[NH2+]CC1=CC=C(C(=O)[O-])O1)C1=CC=CC(Br)=C1	REAL300018294676	0	36	0.0	-74.43	321.39	9.24	-65.19
COC1=CC(Cl)=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1Cl	REAL300018294677	0	33	-1.0	-51.27	318.43	6.27	-45.00
COC1=CC(Cl)=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1Cl	REAL300018294677	1	34	0.0	-73.28	322.27	7.60	-65.68
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=CC=NC=C3)C=C2F)O1	REAL300018294678	0	38	-1.0	-54.25	335.87	7.63	-46.62
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=CC=NC=C3)C=C2F)O1	REAL300018294678	1	39	0.0	-78.41	339.03	9.00	-69.41
CC(C)(C)C1=NN(CC2=CC=CC=C2)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294679	0	51	-1.0	-56.36	415.81	10.71	-45.65
CC(C)(C)C1=NN(CC2=CC=CC=C2)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294679	1	52	0.0	-76.68	415.63	11.41	-65.27
CC(C)(C)C1=NN(C2=CC=CC=C2Cl)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294680	0	48	-1.0	-58.39	402.34	10.91	-47.48
CC(C)(C)C1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294680	1	49	0.0	-79.61	402.33	11.63	-67.98
CC1(C)CCC2=C(C1)SC(CNCC1=CC=C(C(=O)[O-])O1)=N2	REAL300018294681	0	41	-1.0	-51.90	345.16	6.61	-45.29
O=C([O-])C1=CC=C(CNCC2=CN=C(C3CCCO3)S2)O1	REAL300018294682	0	36	-1.0	-53.95	324.97	4.17	-49.78
O=C([O-])C1=CC=C(C[NH2+]CC2=CN=C(C3CCCO3)S2)O1	REAL300018294682	1	37	0.0	-77.36	328.13	5.55	-71.81
COC1=C(Br)C=C(CNCC2=CC=C(C(=O)[O-])O2)S1	REAL300018294683	0	30	-1.0	-52.67	304.15	5.14	-47.53
COC1=C(Br)C=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)S1	REAL300018294683	1	31	0.0	-76.07	307.31	6.50	-69.57
O=C([O-])C1=CC=C(CNCC2=CN=CC(Br)=C2)O1	REAL300018294684	0	28	-1.0	-49.78	277.09	4.77	-45.01
O=C([O-])C1=CC=C(C[NH2+]CC2=CN=CC(Br)=C2)O1	REAL300018294684	1	29	0.0	-78.57	280.25	6.13	-72.44
O=C([O-])C1=CC=C(C[NH2+]CCCCC2=CC=CC(C(F)(F)F)=C2)O1	REAL300018294685	0	42	0.0	-73.17	367.65	10.68	-62.49
COC1=CC=C(C2=CC=NC=C2)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294686	0	42	-1.0	-55.29	358.69	6.95	-48.34
COC1=CC=C(C2=CC=NC=C2)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294686	1	43	0.0	-74.89	361.53	8.34	-66.55
CCS(=O)(=O)C1=C(Cl)C=CC=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294687	0	38	-1.0	-61.92	343.51	5.63	-56.29
O=C([O-])C1=CC=C(C[NH2+]CCCC2=CC=C3OCCC3=C2)O1	REAL300018294688	0	41	0.0	-76.37	342.98	8.72	-67.65
COC1=C(Br)C=CC=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294689	0	33	-1.0	-52.45	310.53	6.05	-46.40
COC1=C(Br)C=CC=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294689	1	34	0.0	-75.01	313.37	7.42	-67.59
O=C([O-])C1=CC=C(CNCC2=CN(CC3=CC=C(F)C=C3)N=C2)O1	REAL300018294690	0	39	-1.0	-57.51	351.58	7.69	-49.82
O=C([O-])C1=CC=C(C[NH2+]CC2=CN(CC3=CC=C(F)C=C3)N=C2)O1	REAL300018294690	1	40	0.0	-77.36	354.74	9.05	-68.31
O=C([O-])C1=CC=C(C[NH2+]CCCC2=C(F)C=CC=C2Cl)O1	REAL300018294691	0	36	0.0	-70.14	326.45	9.33	-60.81
O=C([O-])C1=CC=C(CNCC2=CC=C(Br)O2)O1	REAL300018294692	0	26	-1.0	-50.63	263.37	4.81	-45.82
CC1=CC(C(F)(F)F)=CC=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294693	0	36	0.0	-77.71	317.66	8.93	-68.78
CC1=CC(C(F)(F)F)=CC=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294693	1	35	-1.0	-49.16	314.68	7.56	-41.60
COC1=CC=C2N=C(CNCC3=CC=C(C(=O)[O-])O3)SC2=C1	REAL300018294694	0	35	-1.0	-53.92	322.58	4.77	-49.15
CC(CC1=CC=C(Br)C=C1)[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294695	0	36	0.0	-68.39	320.18	9.29	-59.10
O=C([O-])C1=CC=C(CNCC2=CC(Br)=C(Cl)S2)O1	REAL300018294696	0	26	-1.0	-50.53	288.65	6.25	-44.28
O=C([O-])C1=CC=C(C[NH2+]CC2=CC(Br)=C(Cl)S2)O1	REAL300018294696	1	27	0.0	-76.66	291.81	7.62	-69.04
COCCN(C)C1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=N1	REAL300018294697	0	43	-1.0	-51.53	362.75	5.92	-45.61
COCCN(C)C1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=N1	REAL300018294697	1	44	0.0	-75.14	363.90	7.34	-67.80
CC(C)N(C)C1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=N1	REAL300018294698	0	42	-1.0	-51.21	347.65	7.22	-43.99
CC(C)N(C)C1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=N1	REAL300018294698	1	43	0.0	-74.28	350.81	8.58	-65.70
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(OCC3CC3)C=C2)O1	REAL300018294699	0	41	0.0	-75.09	347.11	9.12	-65.97
O=C([O-])C1=CC=C(CNCC2=CC=C(OCC3CC3)C=C2)O1	REAL300018294699	1	40	-1.0	-52.48	343.96	7.76	-44.72
COC1=CC=C(CCC(C)[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1O	REAL300018294700	0	44	0.0	-73.53	361.30	6.58	-66.95
O=C([O-])C1=CC=C(CNC2CC[NH+](CC3=CC=CC=C3)CC2)O1	REAL300018294701	0	45	0.0	-76.03	357.09	8.93	-67.10
O=C([O-])C1=CC=C(C[NH2+]C2CCN(CC3=CC=CC=C3)CC2)O1	REAL300018294701	1	45	0.0	-67.34	355.36	7.72	-59.62
O=C([O-])C1=CC=C(C[NH2+]C2CCCCC2C2CCCCC2)O1	REAL300018294702	0	49	0.0	-66.24	353.52	10.23	-56.01
O=C([O-])C1=CC=C(C[NH2+]C2CCCN(CC3=CC=CC=C3)C2)O1	REAL300018294703	0	45	0.0	-68.87	356.18	7.88	-60.99
O=C([O-])C1=CC=C(C[NH2+]C2CCN(C3=CC=CC=C3)CC2)O1	REAL300018294704	0	42	0.0	-70.44	331.46	7.63	-62.81
CC1(C2=CC=CC=C2)CCC([NH2+]CC2=CC=C(C(=O)[O-])O2)CC1	REAL300018294705	0	46	0.0	-70.00	349.16	10.27	-59.73
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(Cl)C(Br)=C2)O1	REAL300018294706	0	30	0.0	-80.19	300.21	8.38	-71.81
O=C([O-])C1=CC=C(CNCC2=CC=C(Cl)C(Br)=C2)O1	REAL300018294706	1	29	-1.0	-49.88	297.05	7.02	-42.86
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(Br)C3=CC=CN=C23)O1	REAL300018294707	0	35	0.0	-73.20	322.43	8.36	-64.84
O=C([O-])C1=CC=C(CNCC2=CC=C(Br)C3=CC=CN=C23)O1	REAL300018294707	1	34	-1.0	-55.68	319.54	6.96	-48.72
COC1=CC(Br)=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1O	REAL300018294708	0	34	-1.0	-53.28	316.73	3.65	-49.63
CCC1=NOC(C2CCC([NH2+]CC3=CC=C(C(=O)[O-])O3)CC2)=N1	REAL300018294709	0	44	0.0	-72.78	346.77	6.10	-66.68
CC(C)SC1=CC(Br)=CC=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294710	0	39	-1.0	-50.05	355.84	8.87	-41.18
CC(C)SC1=CC(Br)=CC=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294710	1	40	0.0	-71.28	358.82	10.25	-61.03
O=C([O-])C1=CC=C(CNCC2=CC=C(OC3=CC=CC=C3)O2)O1	REAL300018294711	0	37	-1.0	-53.69	327.69	7.71	-45.98
O=C([O-])C1=CC=C(CNC2CC[NH+](CCC3=CC=C(F)C=C3)CC2)O1	REAL300018294712	0	48	0.0	-80.48	386.06	9.86	-70.62
O=C([O-])C1=CC=C(C[NH2+]C2CCN(CCC3=CC=C(F)C=C3)CC2)O1	REAL300018294712	1	48	0.0	-70.54	383.91	8.67	-61.87
O=C([O-])C1=CC=C(C[NH2+]C2CCN(CC(F)(F)F)CC2)O1	REAL300018294713	0	38	0.0	-72.46	314.92	5.51	-66.95
O=C([O-])C1=CC=C(C[NH2+]C2CCN(C3=CC=CC=N3)CC2)O1	REAL300018294714	0	41	0.0	-72.03	329.16	7.06	-64.97
O=C([O-])C1=CC=C(CNC2CC[NH+](C3CCCCC3)CC2)O1	REAL300018294715	0	48	0.0	-69.39	356.58	8.40	-60.99
COC1=CC=C(N2CCC([NH2+]CC3=CC=C(C(=O)[O-])O3)CC2)C=C1	REAL300018294716	0	46	0.0	-73.79	360.99	6.92	-66.87
CC1CCCC([NH+]2CCC(NCC3=CC=C(C(=O)[O-])O3)CC2)C1	REAL300018294717	0	51	0.0	-71.16	370.35	8.78	-62.38
O=C([O-])C1=CC=C(C[NH2+]C2CCN(C3=CC=C([N+](=O)[O-])C=C3)CC2)O1	REAL300018294718	0	44	0.0	-81.26	359.66	8.30	-72.96
O=C([O-])C1=CC=C(C[NH2+]C2CCN(CCC(F)(F)F)CC2)O1	REAL300018294719	0	41	0.0	-70.96	336.81	6.11	-64.85
O=C([O-])C1=CC=C(CNC2CC[NH+](CCC(F)(F)F)CC2)O1	REAL300018294719	1	41	0.0	-78.69	337.39	7.12	-71.57
O=C([O-])C1=CC=C(C[NH2+]C2CCN(CC3=CC=CC=C3Br)CC2)O1	REAL300018294720	0	45	0.0	-67.87	375.40	8.55	-59.32
COC1=CC(C2=CC=CC=C2)=CC=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294721	0	43	-1.0	-52.51	363.38	8.71	-43.80
COC1=CC(C2=CC=CC=C2)=CC=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294721	1	44	0.0	-71.46	366.35	10.10	-61.36
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(SC(F)F)C=C2)O1	REAL300018294722	0	34	0.0	-76.06	313.90	8.58	-67.48
O=C([O-])C1=CC=C(CNCC2=CC=C(SC(F)F)C=C2)O1	REAL300018294722	1	33	-1.0	-52.60	310.75	7.22	-45.38
COC1=CC=CC2=C1CCC([NH2+]CC1=CC=C(C(=O)[O-])O1)C2	REAL300018294723	0	41	0.0	-72.50	329.54	8.22	-64.28
CC1=CC=C(N2C(Cl)=C(CNCC3=CC=C(C(=O)[O-])O3)N=C2N(C)C)C=C1	REAL300018294724	0	47	-1.0	-56.35	412.61	9.75	-46.60
O=C([O-])C1=CC=C(CNCC2=CC=C(SC3=CC=CC=N3)O2)O1	REAL300018294725	0	36	-1.0	-55.78	337.01	7.12	-48.66
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(OC3=CC=CC(F)=C3)C=C2)O1	REAL300018294726	0	41	0.0	-78.07	359.19	10.24	-67.83
O=C([O-])C1=CC=C(CNCC2=CC=C(OC3=CC=CC(F)=C3)C=C2)O1	REAL300018294726	1	40	-1.0	-53.99	356.03	8.87	-45.12
O=C([O-])C1=CC=C(C[NH2+]C2CC(C3=CC=C(Br)C=C3)C2)O1	REAL300018294727	0	37	0.0	-74.19	329.17	9.73	-64.46
CC(C)(C)C1=CC=C(CC[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018294728	0	45	0.0	-71.25	361.79	10.42	-60.83
CCOC1=C(Cl)C=CC=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294729	0	36	-1.0	-52.61	328.54	6.90	-45.71
CCOC1=C(Cl)C=CC=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294729	1	37	0.0	-71.15	331.52	8.26	-62.89
CN1N=CC(Br)=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294730	0	29	-1.0	-51.53	282.85	4.12	-47.41
O=C([O-])C1=CC=C(CNCC2=CN=C(C3=CC=CO3)S2)O1	REAL300018294731	0	32	-1.0	-53.30	308.72	5.05	-48.25
O=C([O-])C1=CC=C(C[NH2+]CC2=CN=C(C3=CC=CO3)S2)O1	REAL300018294731	1	33	0.0	-77.20	311.88	6.42	-70.78
CC1=NN(C)C(CNCC2=CC=C(C(=O)[O-])O2)=C1Br	REAL300018294732	0	32	-1.0	-52.03	303.96	4.69	-47.34
O=C([O-])C1=CC=C(C[NH2+]CC2(C3=CC=CC=C3)CCOC2)O1	REAL300018294733	0	41	0.0	-71.29	326.60	7.89	-63.40
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(OCCCCl)C=C2)O1	REAL300018294734	0	40	0.0	-76.66	354.08	8.96	-67.70
O=C([O-])C1=CC=C(CNCC2=CC=C(OCCCCl)C=C2)O1	REAL300018294734	1	39	-1.0	-51.18	350.93	7.60	-43.58
CN1C=C(C2=CC=C(C[NH2+]CC3=CC=C(C(=O)[O-])O3)C=C2)C=N1	REAL300018294735	0	40	0.0	-78.25	344.20	8.62	-69.63
CN1C=C(C2=CC=C(CNCC3=CC=C(C(=O)[O-])O3)C=C2)C=N1	REAL300018294735	1	39	-1.0	-56.45	341.05	7.26	-49.19
CN(C)C1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C(C(F)(F)F)=C1	REAL300018294736	0	41	0.0	-69.74	345.10	8.80	-60.94
CN(C)C1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C(C(F)(F)F)=C1	REAL300018294736	1	40	-1.0	-50.22	342.22	7.91	-42.31
CC(NCC1=CC=C(C(=O)[O-])O1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300018294737	0	48	0.0	-74.72	380.19	9.53	-65.19
CC(NCC1=CC=C(C(=O)[O-])O1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300018294737	1	48	0.0	-77.20	378.50	9.50	-67.70
CC([NH2+]CC1=CC=C(C(=O)[O-])O1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300018294737	1	49	1.0	-127.76	378.59	10.60	-117.16
CC([NH2+]CC1=CC=C(C(=O)[O-])O1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300018294737	1	49	1.0	-123.67	379.23	10.61	-113.06
CC([NH2+]CC1=CC=C(C(=O)[O-])O1)C1CCS(=O)(=O)CC1	REAL300018294738	0	39	0.0	-83.38	316.16	4.08	-79.30
O=C([O-])C1=CC=C(CNCC2=CC=NN2C2=CC=C(F)C=C2)O1	REAL300018294739	0	36	-1.0	-53.73	323.54	6.91	-46.82
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=NN2C2=CC=C(F)C=C2)O1	REAL300018294739	1	37	0.0	-76.96	326.69	8.29	-68.67
CC1=CC=CC=C1N1N=CC=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294740	0	39	-1.0	-54.16	335.16	7.80	-46.36
CC1=CC=CC=C1N1N=CC=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294740	1	40	0.0	-73.22	339.39	9.14	-64.08
COC1=CC=CC=C1N1N=CC=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294741	0	40	-1.0	-57.77	346.49	6.34	-51.43
COC1=CC=CC=C1N1N=CC=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294741	1	41	0.0	-75.70	349.67	7.69	-68.01
CN(C1=CC=CC=C1)C1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=N1	REAL300018294742	0	43	-1.0	-53.27	369.30	8.38	-44.89
CN(C1=CC=CC=C1)C1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=N1	REAL300018294742	1	44	0.0	-81.18	372.45	9.74	-71.44
O=C([O-])C1=CC=C(C[NH2+]CC2CCC(C3=CC=CC=C3)CC2)O1	REAL300018294743	0	46	0.0	-73.25	355.32	10.88	-62.37
O=C([O-])C1=CC=C(C[NH2+]CC(CC2=CC=CC=C2)CC2=CC=CC=C2)O1	REAL300018294744	0	49	0.0	-72.64	398.13	12.97	-59.67
CC(CC1=CC=CC(C(F)(F)F)=C1)[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294745	0	39	0.0	-70.41	337.94	9.69	-60.72
CC1=CC=CN=C1C1CCCC([NH2+]CC2=CC=C(C(=O)[O-])O2)C1	REAL300018294746	0	45	0.0	-69.00	348.73	9.23	-59.77
O=C([O-])C1=CC=C(C[NH2+]C2CCC(C3=CC=C(C(F)(F)F)C=C3)C2)O1	REAL300018294747	0	43	0.0	-74.20	361.11	10.64	-63.56
O=C([O-])C1=CC=C(CNCC2=C(Br)N3C=CC=CC3=N2)O1	REAL300018294748	0	32	-1.0	-56.28	308.44	6.89	-49.39
CN1C=C(C2=CC=C(C[NH2+]CC3=CC=C(C(=O)[O-])O3)S2)C=N1	REAL300018294749	0	37	0.0	-75.80	338.03	8.00	-67.80
CN1C=C(C2=CC=C(CNCC3=CC=C(C(=O)[O-])O3)S2)C=N1	REAL300018294749	1	36	-1.0	-52.99	334.88	6.64	-46.35
CC1=NN(C2=CC=CC=N2)C(C)=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294750	0	41	-1.0	-58.83	353.36	7.72	-51.11
CC1=NN(C2=CC=CC=N2)C(C)=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294750	1	42	0.0	-77.38	356.61	9.20	-68.18
CC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C(C2=CC=NN2C)=C1	REAL300018294751	0	43	0.0	-75.53	359.70	8.87	-66.66
CC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C(C2=CC=NN2C)=C1	REAL300018294751	1	42	-1.0	-55.55	356.86	7.52	-48.03
CC(C[NH2+]CC1=CC=C(C(=O)[O-])O1)C1=CC=C(C(F)(F)F)C=C1	REAL300018294752	0	39	0.0	-76.35	338.82	9.63	-66.72
O=C([O-])C1=CC=C(CNCC2=C(Br)C=NC=C2Br)O1	REAL300018294753	0	28	-1.0	-48.36	292.49	5.17	-43.19
O=C([O-])C1=CC=C(CNCC2=C(Cl)N(CC3=CC=CC=C3)N=C2)O1	REAL300018294754	0	39	-1.0	-53.91	360.26	7.93	-45.98
CC1=NN(C)C2=NC=C(C[NH2+]CC3=CC=C(C(=O)[O-])O3)C=C12	REAL300018294755	0	38	0.0	-86.04	330.35	7.04	-79.00
CC1=NN(C)C2=NC=C(CNCC3=CC=C(C(=O)[O-])O3)C=C12	REAL300018294755	1	37	-1.0	-55.38	327.19	5.68	-49.70
O=C([O-])C1=CC=C(C[NH2+]CCCCCOC2=CC=CC=C2)O1	REAL300018294756	0	43	0.0	-73.71	358.55	9.25	-64.46
CC(CC1=CC=CC=C1)[NH+]1CCC(NCC2=CC=C(C(=O)[O-])O2)CC1	REAL300018294757	0	51	0.0	-74.34	392.75	10.11	-64.23
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(OC(F)F)C(Br)=C2)O1	REAL300018294758	0	34	0.0	-79.61	323.75	7.56	-72.05
O=C([O-])C1=CC=C(CNCC2=CC=C(OC(F)F)C(Br)=C2)O1	REAL300018294758	1	33	-1.0	-52.22	320.60	6.19	-46.03
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=CC(OCC3=CC=C(F)C=C3F)=C2)O1	REAL300018294759	0	44	0.0	-75.47	385.48	10.83	-64.64
O=C([O-])C1=CC=C(CNCC2=CC=CC(OCC3=CC=C(F)C=C3F)=C2)O1	REAL300018294759	1	43	-1.0	-52.76	382.32	9.47	-43.29
O=C([O-])C1=CC=C(CNCC2=CN(CC3=CC=C(C(F)(F)F)C=C3)N=C2)O1	REAL300018294760	0	42	-1.0	-57.65	383.90	8.62	-49.03
O=C([O-])C1=CC=C(C[NH2+]CC2=CN(CC3=CC=C(C(F)(F)F)C=C3)N=C2)O1	REAL300018294760	1	43	0.0	-81.31	387.06	9.98	-71.33
COCC(C)OC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018294761	0	44	0.0	-76.17	365.67	7.52	-68.65
COCC(C)OC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018294761	1	43	-1.0	-51.96	362.51	6.16	-45.80
O=C([O-])C1=CC=C(CNCC2=CC=CC=C2OCC2=CC=C(F)C=C2F)O1	REAL300018294762	0	43	-1.0	-52.40	381.25	9.51	-42.89
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=CC=C2OCC2=CC=C(F)C=C2F)O1	REAL300018294762	1	44	0.0	-74.23	384.12	10.90	-63.33
O=C([O-])C1=CC=C(CNCC2=CC=NN2CCC2=CC=CC=C2)O1	REAL300018294763	0	42	-1.0	-54.19	365.12	8.22	-45.97
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=NN2CCC2=CC=CC=C2)O1	REAL300018294763	1	43	0.0	-80.96	363.19	9.62	-71.34
NS(=O)(=O)C1=CC(CNCC2=CC=C(C(=O)[O-])O2)=CC=C1Cl	REAL300018294764	0	34	-1.0	-58.20	328.23	1.45	-56.75
NS(=O)(=O)C1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])O2)=CC=C1Cl	REAL300018294764	1	35	0.0	-88.61	331.38	2.81	-85.80
COC1=CC=C(C2=CC=CC=C2)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294765	0	43	-1.0	-54.13	363.50	8.70	-45.43
COC1=CC=C(C2=CC=CC=C2)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294765	1	44	0.0	-71.37	366.32	10.09	-61.28
COC1=CC=CC(SC2=CC=CC=C2CNCC2=CC=C(C(=O)[O-])O2)=C1	REAL300018294766	0	44	-1.0	-56.04	386.72	9.25	-46.79
COC1=CC=CC(SC2=CC=CC=C2C[NH2+]CC2=CC=C(C(=O)[O-])O2)=C1	REAL300018294766	1	45	0.0	-73.09	389.69	10.63	-62.46
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(OC3CCOC3)C=C2)O1	REAL300018294767	0	42	0.0	-76.14	349.42	6.96	-69.18
O=C([O-])C1=CC=C(CNCC2=CC=C(OC3CCOC3)C=C2)O1	REAL300018294767	1	41	-1.0	-52.83	346.26	5.60	-47.23
O=C([O-])C1=CC=C(CNCC2=C(OC3=CC=C(F)C=C3)N=C3C=CC=CN32)O1	REAL300018294768	0	43	-1.0	-55.10	379.95	9.08	-46.02
O=C([O-])C1=CC=C(C[NH2+]CC2=C(OC3=CC=C(F)C=C3)N=C3C=CC=CN32)O1	REAL300018294768	1	44	0.0	-77.28	383.10	10.44	-66.84
O=C([O-])C1=CC=C(C[NH2+]CC2=CNN=C2C2=CC=C(Br)S2)O1	REAL300018294769	0	34	0.0	-75.86	329.48	7.17	-68.69
O=C([O-])C1=CC=C(CNCC2=CNN=C2C2=CC=C(Br)S2)O1	REAL300018294769	1	33	-1.0	-56.93	330.12	6.20	-50.73
O=C([O-])C1=CC=C(CNCC2=CN=C(C3=CC=CC=C3F)S2)O1	REAL300018294770	0	35	-1.0	-55.66	330.46	7.21	-48.45
O=C([O-])C1=CC=C(C[NH2+]CC2=CN=C(C3=CC=CC=C3F)S2)O1	REAL300018294770	1	36	0.0	-78.65	333.62	8.57	-70.08
CN1C=C(C2=NC(CNCC3=CC=C(C(=O)[O-])O3)=CS2)C=N1	REAL300018294771	0	35	-1.0	-55.63	330.44	4.54	-51.09
COC1=CC=C(C2=CC=CC=C2C)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294772	0	46	-1.0	-53.33	386.84	9.43	-43.90
COC1=CC=C(C2=CC=CC=C2C)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294772	1	47	0.0	-70.51	389.68	10.82	-59.69
O=C([O-])C1=CC=C(CNCC2=CC(Cl)=CC=C2OCC2CC2)O1	REAL300018294773	0	40	-1.0	-50.18	359.51	8.32	-41.86
O=C([O-])C1=CC=C(C[NH2+]CC2=CC(Cl)=CC=C2OCC2CC2)O1	REAL300018294773	1	41	0.0	-69.59	362.48	9.70	-59.89
COC1=CC(CNCC2=CC=C(C(=O)[O-])O2)=CC(OC)=C1OCC(F)F	REAL300018294774	0	44	-1.0	-57.70	387.70	6.32	-51.38
COC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])O2)=CC(OC)=C1OCC(F)F	REAL300018294774	1	45	0.0	-85.84	390.85	7.68	-78.16
O=C([O-])C1=CC=C(CNCC2=CC=CC=C2OC2=CC=C(F)C=C2Cl)O1	REAL300018294775	0	40	-1.0	-53.70	372.43	9.48	-44.22
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=CC=C2OC2=CC=C(F)C=C2Cl)O1	REAL300018294775	1	41	0.0	-71.54	375.40	10.86	-60.68
O=C([O-])C1=CC=C(CNCC2=CC=C(Br)C=C2N2CCOCC2)O1	REAL300018294776	0	42	-1.0	-49.36	366.95	6.09	-43.27
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(Br)C=C2N2CCOCC2)O1	REAL300018294776	1	43	0.0	-75.00	369.96	7.50	-67.50
COC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C(OCC2=CC=CN=C2)=C1	REAL300018294777	0	46	-1.0	-60.97	395.44	6.79	-54.18
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C(OCC2=CC=CN=C2)=C1	REAL300018294777	1	47	0.0	-76.68	398.29	8.17	-68.51
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=NC3=C(Br)C=CC=C23)O1	REAL300018294778	0	35	0.0	-84.67	320.97	8.30	-76.37
O=C([O-])C1=CC=C(CNCC2=CC=NC3=C(Br)C=CC=C23)O1	REAL300018294778	1	34	-1.0	-52.79	318.08	6.93	-45.86
CC1=CC(CNCC2=CC=C(C(=O)[O-])O2)=NC=C1Br	REAL300018294779	0	31	-1.0	-50.41	295.74	5.30	-45.11
CC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])O2)=NC=C1Br	REAL300018294779	1	32	0.0	-71.98	298.89	6.67	-65.31
O=C([O-])C1=CC=C(C[NH2+]CC2=C(C3=CC=CC=C3)N(C3CCCC3)N=C2)O1	REAL300018294780	0	50	0.0	-69.63	407.31	11.27	-58.36
O=C([O-])C1=CC=C(CNCC2=C(C3=CC=CC=C3)N(C3CCCC3)N=C2)O1	REAL300018294780	1	49	-1.0	-53.38	399.94	10.77	-42.61
O=C([O-])C1=CC=C(C[NH2+]C(CCC2=CC=CC=C2)CCC2=CC=CC=C2)O1	REAL300018294781	0	52	0.0	-73.97	416.58	13.83	-60.14
O=C([O-])C1=CC=C(CNCC2=NC=C(Br)C=C2F)O1	REAL300018294782	0	28	-1.0	-49.17	282.58	4.75	-44.42
CC1=CC(Br)=CN2C(CNCC3=CC=C(C(=O)[O-])O3)=CN=C12	REAL300018294783	0	35	-1.0	-54.84	330.49	7.58	-47.26
CC1=CC(Br)=CN2C(C[NH2+]CC3=CC=C(C(=O)[O-])O3)=CN=C12	REAL300018294783	1	36	0.0	-79.10	333.65	8.95	-70.15
O=C([O-])C1=CC=C(CNCC2=CN=C(C3CCCC3)S2)O1	REAL300018294784	0	38	-1.0	-50.63	332.84	6.58	-44.05
O=C([O-])C1=CC=C(C[NH2+]CC2=CN=C(C3CCCC3)S2)O1	REAL300018294784	1	39	0.0	-73.35	335.99	7.95	-65.40
O=C([O-])C1=CC=C(CNCC2=CN=C(C3=C(F)C=CC=C3F)S2)O1	REAL300018294785	0	35	-1.0	-56.04	334.11	7.20	-48.84
O=C([O-])C1=CC=C(C[NH2+]CC2=CN=C(C3=C(F)C=CC=C3F)S2)O1	REAL300018294785	1	36	0.0	-76.80	337.27	8.56	-68.24
O=C([O-])C1=CC=C(CNCC2=CN=C(C3CCCCC3)S2)O1	REAL300018294786	0	41	-1.0	-50.25	351.52	7.16	-43.09
O=C([O-])C1=CC=C(C[NH2+]CC2=CN=C(C3CCCCC3)S2)O1	REAL300018294786	1	42	0.0	-73.34	354.68	8.53	-64.81
O=C([O-])C1=CC=C(CNCC2=CN=C(C3=CC=CS3)S2)O1	REAL300018294787	0	32	-1.0	-51.94	317.82	6.04	-45.90
O=C([O-])C1=CC=C(C[NH2+]CC2=CN=C(C3=CC=CS3)S2)O1	REAL300018294787	1	33	0.0	-75.13	320.98	7.41	-67.72
O=C([O-])C1=CC=C(CNCC2=CN=C(C3=CC=CC(Cl)=C3)S2)O1	REAL300018294788	0	35	-1.0	-51.06	342.68	7.49	-43.57
O=C([O-])C1=CC=C(C[NH2+]CC2=CN=C(C3=CC=CC(Cl)=C3)S2)O1	REAL300018294788	1	36	0.0	-75.22	345.84	8.86	-66.36
O=C([O-])C1=CC=C(CNCC2=CN=C(C3=CSC=C3)S2)O1	REAL300018294789	0	32	-1.0	-51.44	317.09	5.92	-45.52
O=C([O-])C1=CC=C(C[NH2+]CC2=CN=C(C3=CSC=C3)S2)O1	REAL300018294789	1	33	0.0	-75.25	320.24	7.28	-67.97
CC1=CC=C(C2=NC=C(CNCC3=CC=C(C(=O)[O-])O3)S2)C=C1C	REAL300018294790	0	41	-1.0	-52.56	364.32	8.18	-44.38
CC1=CC=C(C2=NC=C(C[NH2+]CC3=CC=C(C(=O)[O-])O3)S2)C=C1C	REAL300018294790	1	42	0.0	-75.44	367.48	9.54	-65.90
CC1=CC=C(C2=NC=C(CNCC3=CC=C(C(=O)[O-])O3)S2)O1	REAL300018294791	0	35	-1.0	-53.19	330.64	5.88	-47.31
CC1=CC=C(C2=NC=C(C[NH2+]CC3=CC=C(C(=O)[O-])O3)S2)O1	REAL300018294791	1	36	0.0	-77.06	333.79	7.24	-69.82
CC1=CC(CNCC2=CC=C(C(=O)[O-])O2)=C(Br)C=C1F	REAL300018294792	0	32	-1.0	-49.75	303.23	7.22	-42.53
CC1=CC(Br)=CC=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294793	0	33	0.0	-75.00	300.21	8.56	-66.44
CC1=CC(Br)=CC=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294793	1	32	-1.0	-48.57	297.22	7.19	-41.38
O=C([O-])C1=CC=C(C[NH2+]C2CCCC2CC2=CC=CC=C2[N+](=O)[O-])O1	REAL300018294794	0	45	0.0	-72.91	363.66	10.90	-62.01
O=C([O-])C1=CC=C(C[NH2+]C2CCCC2CC2=CC=C(Cl)C=C2)O1	REAL300018294795	0	43	0.0	-71.83	355.98	11.29	-60.54
O=C([O-])C1=CC=C(CNCC2=CN=C(CCC3=CC=CC=C3)S2)O1	REAL300018294796	0	41	-1.0	-51.31	370.51	8.46	-42.85
O=C([O-])C1=CC=C(C[NH2+]CC2=CN=C(CCC3=CC=CC=C3)S2)O1	REAL300018294796	1	42	0.0	-75.44	373.67	9.83	-65.61
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(OC(F)(F)F)C(Br)=C2)O1	REAL300018294797	0	34	0.0	-81.02	330.50	7.77	-73.25
O=C([O-])C1=CC=C(CNCC2=CC=C(OC(F)(F)F)C(Br)=C2)O1	REAL300018294797	1	33	-1.0	-49.79	327.34	6.41	-43.38
O=C([O-])C1=CC=C(CNCC2=CN(CC(F)(F)F)N=C2)O1	REAL300018294798	0	32	-1.0	-56.21	303.14	5.12	-51.09
O=C([O-])C1=CC=C(C[NH2+]CC2=CN(CC(F)(F)F)N=C2)O1	REAL300018294798	1	33	0.0	-79.38	306.30	6.48	-72.90
O=C([O-])C1=CC=C(C[NH2+]CC2=CNN=C2C2=CC=CC=C2F)O1	REAL300018294799	0	37	0.0	-81.43	327.02	7.26	-74.17
O=C([O-])C1=CC=C(CNCC2=CNN=C2C2=CC=CC=C2F)O1	REAL300018294799	1	36	-1.0	-60.18	323.85	5.89	-54.29
O=C([O-])C1=CC=C(CNCC2=NC3=CC(Br)=CC=C3O2)O1	REAL300018294800	0	31	-1.0	-56.46	304.54	3.56	-52.90
O=C([O-])C1=CC=C(C[NH2+]CCCC2=C(Cl)C=CC=C2Cl)O1	REAL300018294801	0	36	0.0	-69.94	335.19	9.73	-60.21
COCCOC1=CC=CC=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294802	0	40	-1.0	-52.16	344.68	5.50	-46.66
COCCOC1=CC=CC=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294802	1	41	0.0	-67.90	347.67	6.87	-61.03
O=C([O-])C1=CC=C(CNCC2=CC=C(Cl)C=C2Br)O1	REAL300018294803	0	29	-1.0	-50.13	294.13	6.99	-43.14
O=C([O-])C1=CC=C(C[NH2+]C2CCN(C3=NC=CS3)CC2)O1	REAL300018294804	0	38	0.0	-76.36	319.90	5.76	-70.60
CC1=CC(OCCCC(C)[NH2+]CC2=CC=C(C(=O)[O-])O2)=CC=C1Cl	REAL300018294805	0	46	0.0	-71.58	386.46	10.14	-61.44
O=C([O-])C1=CC=C(C[NH2+]C(CC2=CC=CC=C2F)CC2=CC=CC=C2F)O1	REAL300018294806	0	46	0.0	-58.28	367.12	11.86	-46.42
CC1=C(Br)C=NC=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294807	0	31	-1.0	-51.52	291.74	5.21	-46.31
CC1=C(Br)C=NC=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294807	1	32	0.0	-77.33	292.54	6.67	-70.66
O=C([O-])C1=CC=C(CNC2CC[NH+](CC3CCCO3)CC2)O1	REAL300018294808	0	46	0.0	-70.98	354.27	6.32	-64.66
O=C([O-])C1=CC=C(C[NH2+]C2CCN(CC3CCCO3)CC2)O1	REAL300018294808	1	46	0.0	-69.71	352.78	5.14	-64.57
CC1=CSC(N2CCC([NH2+]CC3=CC=C(C(=O)[O-])O3)CC2)=N1	REAL300018294809	0	41	0.0	-76.55	341.70	6.36	-70.19
O=C([O-])C1=CC=C(CNCC2=CN3C=CC(Br)=CC3=N2)O1	REAL300018294810	0	32	-1.0	-54.34	309.22	7.07	-47.27
C#CCOC1=CC=CC(Cl)=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294811	0	35	-1.0	-53.97	330.79	7.19	-46.78
O=C([O-])C1=CC=C(C[NH2+]CC2=CNN=C2C2=C(F)C=CC=C2F)O1	REAL300018294812	0	37	0.0	-74.59	332.12	7.23	-67.36
O=C([O-])C1=CC=C(CNCC2=CNN=C2C2=C(F)C=CC=C2F)O1	REAL300018294812	1	36	-1.0	-58.32	329.13	5.88	-52.44
COC1=CC=C(CN2C=C(CNCC3=CC=C(C(=O)[O-])O3)N=N2)C=C1	REAL300018294813	0	42	-1.0	-57.28	368.59	5.59	-51.69
CN1C=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C(C2=CC=C(F)C=C2)=N1	REAL300018294814	0	40	0.0	-76.76	349.90	8.56	-68.20
CN1C=C(CNCC2=CC=C(C(=O)[O-])O2)C(C2=CC=C(F)C=C2)=N1	REAL300018294814	1	39	-1.0	-57.68	344.27	8.21	-49.47
CC1=NN(C2=CC=CC=C2F)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294815	0	39	-1.0	-61.15	345.47	7.88	-53.27
CC1=NN(C2=CC=CC=C2F)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294815	1	40	0.0	-84.00	347.71	9.22	-74.78
CN1C=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C(C2=CC=CS2)=N1	REAL300018294816	0	37	0.0	-73.49	330.72	7.75	-65.74
CN1C=C(CNCC2=CC=C(C(=O)[O-])O2)C(C2=CC=CS2)=N1	REAL300018294816	1	36	-1.0	-57.37	331.40	6.78	-50.59
O=C([O-])C1=CC=C(CNCC2=CC(Cl)=CC=C2OC2CCCC2)O1	REAL300018294817	0	43	-1.0	-51.97	371.16	8.70	-43.27
O=C([O-])C1=CC=C(C[NH2+]CC2=CC(Cl)=CC=C2OC2CCCC2)O1	REAL300018294817	1	44	0.0	-69.09	374.01	10.08	-59.01
COC1=CC(Br)=C(CNCC2=CC=C(C(=O)[O-])O2)C(OC)=C1	REAL300018294818	0	37	-1.0	-52.29	336.64	5.10	-47.19
O=C([O-])C1=CC=C(C[NH2+]C2CCN(C3=CC=C([N+](=O)[O-])N=C3)CC2)O1	REAL300018294819	0	43	0.0	-85.68	355.58	7.49	-78.19
O=C([O-])C1=CC=C(CNCC2=C(Cl)C=CC=C2N2CCCC2)O1	REAL300018294820	0	41	-1.0	-52.51	344.53	6.73	-45.78
O=C([O-])C1=CC=C(C[NH2+]CC2=C(Cl)C=CC=C2N2CCCC2)O1	REAL300018294820	1	42	0.0	-62.66	354.50	8.77	-53.89
O=C([O-])C1=CC=C(CNCC2=C(Cl)C=CC=C2OC2=CC=CC=C2)O1	REAL300018294821	0	40	-1.0	-54.23	361.86	9.16	-45.07
O=C([O-])C1=CC=C(CNCC2=CC(Cl)=CC=C2OCC2CCCO2)O1	REAL300018294822	0	44	-1.0	-54.97	385.02	7.19	-47.78
O=C([O-])C1=CC=C(C[NH2+]CC2=CC(Cl)=CC=C2OCC2CCCO2)O1	REAL300018294822	1	45	0.0	-69.28	387.88	8.57	-60.71
CC1=NN(C2=CC=C(C)C=C2)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294823	0	42	-1.0	-56.65	362.48	8.41	-48.24
CC1=NN(C2=CC=C(C)C=C2)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294823	1	43	0.0	-79.28	364.72	9.74	-69.54
CC1=NN(C2=CC=C(Br)C=C2)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294824	0	39	-1.0	-55.24	361.46	8.32	-46.92
CC1=NN(C2=CC=C(Br)C=C2)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294824	1	40	0.0	-80.38	364.61	9.69	-70.69
CC(C)(C)C1=NN(C2=CC=CC=C2)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294825	0	48	-1.0	-56.70	390.42	10.23	-46.47
CC(C)(C)C1=NN(C2=CC=CC=C2)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294825	1	49	0.0	-76.35	387.92	10.90	-65.45
CC1=CC=C(C2=NN(C)C=C2C[NH2+]CC2=CC=C(C(=O)[O-])O2)O1	REAL300018294826	0	40	0.0	-73.62	348.10	7.74	-65.88
CC1=CC=C(C2=NN(C)C=C2CNCC2=CC=C(C(=O)[O-])O2)O1	REAL300018294826	1	39	-1.0	-59.62	347.92	6.24	-53.38
CC1=CC(Cl)=CC=C1OC1=CC=C(F)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294827	0	43	-1.0	-49.60	390.80	10.02	-39.58
CC1=CC(Cl)=CC=C1OC1=CC=C(F)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294827	1	44	0.0	-71.52	393.80	11.41	-60.11
CC1=CC=C(N2C=C(CNCC3=CC=C(C(=O)[O-])O3)C(C(C)(C)C)=N2)C=C1	REAL300018294828	0	51	-1.0	-56.56	411.81	10.92	-45.64
CC1=CC=C(N2C=C(C[NH2+]CC3=CC=C(C(=O)[O-])O3)C(C(C)(C)C)=N2)C=C1	REAL300018294828	1	52	0.0	-76.04	410.49	11.58	-64.46
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(N3CCCCC3)C(Br)=C2)O1	REAL300018294829	0	45	0.0	-75.01	381.61	9.77	-65.24
O=C([O-])C1=CC=C(CNCC2=CC=C(N3CCCCC3)C(Br)=C2)O1	REAL300018294829	1	44	-1.0	-48.85	378.46	8.41	-40.44
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(OCCN3CCOCC3)C(Cl)=C2)O1	REAL300018294830	0	50	0.0	-78.19	420.14	6.72	-71.47
O=C([O-])C1=CC=C(CNCC2=CC=C(OCCN3CCOCC3)C(Cl)=C2)O1	REAL300018294830	1	49	-1.0	-52.07	416.99	5.36	-46.71
O=C([O-])C1=CC=C(CNCC2=CC(F)=CC=C2OC2=CC=CC(Cl)=C2)O1	REAL300018294831	0	40	-1.0	-55.07	371.68	9.37	-45.70
O=C([O-])C1=CC=C(C[NH2+]CC2=CC(F)=CC=C2OC2=CC=CC(Cl)=C2)O1	REAL300018294831	1	41	0.0	-73.42	374.54	10.77	-62.65
CC(CCC1=CC=C(Cl)S1)[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294832	0	36	0.0	-71.01	328.31	9.16	-61.85
O=C([O-])C1=CC=C(CNCC2=CN=C(C3=CC=CN=C3)S2)O1	REAL300018294833	0	34	-1.0	-52.45	320.95	5.19	-47.26
O=C([O-])C1=CC=C(C[NH2+]CC2=CN=C(C3=CC=CN=C3)S2)O1	REAL300018294833	1	35	0.0	-77.00	324.10	6.55	-70.45
CC(CC1=CC=CC=C1C(F)(F)F)[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294834	0	39	0.0	-63.56	327.25	9.31	-54.25
O=C([O-])C1=CC=C(CNCC2=CC(Br)=C([N+](=O)[O-])S2)O1	REAL300018294835	0	28	-1.0	-53.69	298.53	6.40	-47.29
COC1=CC=CC(C2=NN(C(C)(C)C)C=C2C[NH2+]CC2=CC=C(C(=O)[O-])O2)=C1	REAL300018294836	0	53	0.0	-80.40	432.79	9.78	-70.62
COC1=CC=CC(C2=NN(C(C)(C)C)C=C2CNCC2=CC=C(C(=O)[O-])O2)=C1	REAL300018294836	1	52	-1.0	-57.80	427.23	9.45	-48.35
CCC(CC1=CC=C(Cl)C=C1)[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294837	0	39	0.0	-68.61	326.94	9.67	-58.94
O=C([O-])C1=CC=C(CNCC2=CC(F)=CC=C2OC2=CN=CC(Cl)=C2)O1	REAL300018294838	0	39	-1.0	-52.73	366.68	7.56	-45.17
O=C([O-])C1=CC=C(C[NH2+]CC2=CC(F)=CC=C2OC2=CN=CC(Cl)=C2)O1	REAL300018294838	1	40	0.0	-75.44	371.09	9.05	-66.39
COC1=CC=C(C(C)C(C)[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018294839	0	43	0.0	-68.25	344.12	8.21	-60.04
O=C([O-])C1=CC=C(C[NH2+]C2CCCC(C3=CC=CN=C3)C2)O1	REAL300018294840	0	42	0.0	-72.35	335.22	8.35	-64.00
CC(CCC1=CN=CC2=CC=CC=C21)[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294841	0	44	0.0	-76.23	358.94	9.80	-66.43
COC1=CC=C(CC(C)C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1F	REAL300018294842	0	43	0.0	-80.08	356.52	8.74	-71.34
CC1=CC=C2NC3=C(CC([NH2+]CC4=CC=C(C(=O)[O-])O4)CC3)C2=C1	REAL300018294843	0	44	0.0	-74.24	354.39	9.48	-64.76
O=C([O-])C1=CC=C(CNC(C2=NNC=N2)C2CCCCC2)O1	REAL300018294844	0	41	-1.0	-56.35	333.81	6.48	-49.87
O=C([O-])C1=CC=C(CNC(C2=NN=CN2)C2CCCCC2)O1	REAL300018294844	1	41	-1.0	-54.92	333.22	6.87	-48.05
COC1=CC=C2NC3=C(CC([NH2+]CC4=CC=C(C(=O)[O-])O4)CC3)C2=C1	REAL300018294845	0	45	0.0	-76.14	362.56	8.11	-68.03
CC(C[NH2+]CC1=CC=C(C(=O)[O-])O1)C1=CC=C(S(C)(=O)=O)C=C1	REAL300018294846	0	42	0.0	-83.49	360.78	6.15	-77.34
CC1=CC=C(Cl)C=C1OC1=CC=CC=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294847	0	43	-1.0	-50.97	384.91	9.99	-40.98
CC1=CC=C(Cl)C=C1OC1=CC=CC=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294847	1	44	0.0	-68.70	387.49	11.36	-57.34
COCC1=C(C)C=C(C)C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)=C1C	REAL300018294848	0	46	0.0	-71.86	366.45	8.49	-63.37
COCC1=C(C)C=C(C)C(CNCC2=CC=C(C(=O)[O-])O2)=C1C	REAL300018294848	1	45	-1.0	-51.28	363.29	7.13	-44.15
O=C([O-])C1=CC=C(CNCC2=NC3=CC=C(Br)C=C3S2)O1	REAL300018294849	0	31	-1.0	-51.85	313.89	6.00	-45.85
O=C([O-])C1=CC=C(CNCC2=CN(CC3CCCO3)N=N2)O1	REAL300018294850	0	39	-1.0	-56.39	335.93	3.53	-52.86
O=C([O-])C1=CC=C(CNCC2=CN(C3=CC=C(F)C=C3Cl)N=N2)O1	REAL300018294851	0	35	-1.0	-54.44	337.37	6.54	-47.90
O=C([O-])C1=CC=C(CNCC2=CN(C3=CC=CC=C3Br)N=N2)O1	REAL300018294852	0	35	-1.0	-57.64	329.95	6.43	-51.21
O=C([O-])C1=CC=C(CNCC2=CN(C3=CC=C(Cl)C=C3Cl)N=N2)O1	REAL300018294853	0	35	-1.0	-54.12	347.69	6.98	-47.14
CC([NH2+]CC1=CC=C(C(=O)[O-])O1)C(C)C1=CC=C(Cl)C=C1	REAL300018294854	0	39	0.0	-68.60	331.37	9.44	-59.16
CC(C)CC1=CC=C(C(C)C(C)[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018294855	0	51	0.0	-67.95	395.82	11.67	-56.28
COC1=CC=C(C(C)C(C)[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018294856	0	47	0.0	-74.85	373.33	8.17	-66.68
CC(=CC1=CC=CC([N+](=O)[O-])=C1)C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294857	0	39	0.0	-80.89	339.30	9.75	-71.14
CC(=CC1=CC=CC=C1OC(F)F)C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294858	0	41	0.0	-75.52	350.72	8.71	-66.81
CC(=CC1=CC=CC=C1C(F)(F)F)C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294859	0	40	0.0	-74.26	345.81	9.94	-64.32
COCC1=CC=CC=C1C=C(C)C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294860	0	44	0.0	-75.53	362.59	8.91	-66.62
CC(CC1=CC=C2CCCCC2=C1)[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294861	0	46	0.0	-64.56	361.60	11.16	-53.40
CN1N=C(Br)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294862	0	29	-1.0	-52.75	283.26	4.02	-48.73
CN1N=C(Br)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294862	1	30	0.0	-83.21	286.42	5.38	-77.83
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(CC(F)(F)F)C=C2)O1	REAL300018294863	0	36	0.0	-74.43	325.06	9.10	-65.33
O=C([O-])C1=CC=C(CNCC2=CC=C(CC(F)(F)F)C=C2)O1	REAL300018294863	1	35	-1.0	-51.90	321.93	7.75	-44.15
O=C([O-])C1=CC=C(CNCC2=C(C3CC3)N=C3SC=CN32)O1	REAL300018294864	0	36	-1.0	-56.36	329.61	7.78	-48.58
O=C([O-])C1=CC=C(C[NH2+]CC2=C(C3CC3)N=C3SC=CN32)O1	REAL300018294864	1	37	0.0	-80.41	332.77	9.15	-71.26
O=C([O-])C1=CC=C(C[NH2+]CC2CCN(C3=CC=CC=C3)C2)O1	REAL300018294865	0	42	0.0	-75.07	337.51	7.62	-67.45
CN1N=C(C(F)(F)F)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294866	0	32	-1.0	-53.15	303.93	4.54	-48.61
CN1N=C(C(F)(F)F)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294866	1	33	0.0	-86.12	306.07	5.87	-80.25
NS(=O)(=O)C1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)S1	REAL300018294867	0	31	-1.0	-57.88	307.51	0.07	-57.81
CC1=NN2C(=NC(C(C)C)=C2CNCC2=CC=C(C(=O)[O-])O2)S1	REAL300018294868	0	40	-1.0	-57.00	357.24	6.42	-50.58
CC1=NN2C(=NC(C(C)C)=C2C[NH2+]CC2=CC=C(C(=O)[O-])O2)S1	REAL300018294868	1	41	0.0	-76.48	360.42	7.78	-68.70
CCOP(=O)(CCC[NH2+]CC1=CC=C(C(=O)[O-])O1)OCC	REAL300018294869	0	43	0.0	-72.70	368.40	7.15	-65.55
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C3OCCCCOC3=C2)O1	REAL300018294870	0	42	0.0	-78.28	343.16	8.20	-70.08
O=C([O-])C1=CC=C(CNCC2=CC=C3OCCCCOC3=C2)O1	REAL300018294870	1	41	-1.0	-54.19	340.00	6.84	-47.35
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=CC=C2CC(F)(F)F)O1	REAL300018294871	0	36	0.0	-71.13	313.36	8.89	-62.24
O=C([O-])C1=CC=C(CNCC2=CC=CC=C2CC(F)(F)F)O1	REAL300018294871	1	35	-1.0	-50.41	312.61	7.69	-42.72
COC1=CC(OC)=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1F	REAL300018294872	0	37	-1.0	-54.15	325.07	4.67	-49.48
COC1=CC(OC)=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1F	REAL300018294872	1	38	0.0	-74.04	327.90	6.05	-67.99
CC(C)OC(C[NH2+]CC1=CC=C(C(=O)[O-])O1)C1=CC=CC=C1	REAL300018294873	0	43	0.0	-67.67	358.67	9.05	-58.62
CCCCCCCCCC(C)CC[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294874	0	56	0.0	-68.69	433.46	12.45	-56.24
O=C([O-])C1=CC=C(CNCC2=CON=C2CC2=CC=CC=C2)O1	REAL300018294875	0	38	-1.0	-56.02	334.66	8.48	-47.54
CCN(CC)C1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018294876	0	44	0.0	-70.35	359.21	9.62	-60.73
CCN(CC)C1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018294876	1	43	-1.0	-49.71	356.05	8.26	-41.45
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(Br)C=C2)O1	REAL300018294877	0	30	0.0	-76.31	285.37	7.94	-68.37
O=C([O-])C1=CC=C(CNCC2=CC=C(Br)C=C2)O1	REAL300018294877	1	29	-1.0	-48.68	282.22	6.58	-42.10
COC1=CC(CNCC2=CC=C(C(=O)[O-])O2)=CC(OC)=C1OC	REAL300018294878	0	41	-1.0	-54.17	352.83	5.07	-49.10
COC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])O2)=CC(OC)=C1OC	REAL300018294878	1	42	0.0	-82.62	355.98	6.43	-76.19
O=C([O-])C1=CC=C(CNCC2=CC=C(Cl)C=C2Cl)O1	REAL300018294879	0	29	-1.0	-50.23	290.54	6.90	-43.33
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(Cl)C=C2Cl)O1	REAL300018294879	1	30	0.0	-69.78	292.62	8.30	-61.48
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(N3CCOCC3)C=C2)O1	REAL300018294880	0	43	0.0	-74.30	348.08	6.15	-68.15
O=C([O-])C1=CC=C(CNCC2=CC=C(N3CCOCC3)C=C2)O1	REAL300018294880	1	42	-1.0	-52.50	344.93	4.79	-47.71
CCO[P@](C)(=O)CCC(C)[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294881	0	42	0.0	-69.78	354.68	6.71	-63.07
CCO[P@@](C)(=O)CCC(C)[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294881	1	42	0.0	-69.95	354.68	6.71	-63.24
CC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C(C)=C1Br	REAL300018294882	0	36	0.0	-74.63	315.21	9.02	-65.61
CC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C(C)=C1Br	REAL300018294882	1	35	-1.0	-51.93	314.35	7.84	-44.09
O=C([O-])C1=CC=C(CNC(CCC2=CC=CC=C2)C(F)F)O1	REAL300018294883	0	38	-1.0	-56.46	329.64	8.48	-47.98
O=C([O-])C1=CC=C(C[NH2+]CC=CC2=CC=C(OCC3=CC=CC=C3)C=C2)O1	REAL300018294884	0	48	0.0	-76.32	406.34	11.89	-64.43
O=C([O-])C1=CC=C(CNCC=CC2=CC=C(OCC3=CC=CC=C3)C=C2)O1	REAL300018294884	1	47	-1.0	-51.16	403.18	10.53	-40.63
CC(CC1=CC=C(Cl)C(C(F)(F)F)=C1)[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294885	0	39	0.0	-77.18	350.75	10.07	-67.11
CC1=CC(Br)=CC(CNCC2=CC=C(C(=O)[O-])O2)=C1OC(F)F	REAL300018294886	0	36	-1.0	-49.90	336.35	6.79	-43.11
CC1=CC(Br)=CC(C[NH2+]CC2=CC=C(C(=O)[O-])O2)=C1OC(F)F	REAL300018294886	1	37	0.0	-71.41	340.43	8.28	-63.13
CC1=CC=NC(CNCC2=CC=C(C(=O)[O-])O2)=C1Br	REAL300018294887	0	31	-1.0	-52.44	292.57	5.19	-47.25
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=CC=CC=C3Br)C=C2)O1	REAL300018294888	0	40	0.0	-74.04	360.68	11.36	-62.68
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=CC=CC=C3Br)C=C2)O1	REAL300018294888	1	39	-1.0	-52.07	357.56	10.01	-42.06
O=C([O-])C1=CC=C(C[NH2+]C2CC(C3=CC(F)=CC(F)=C3)C2)O1	REAL300018294889	0	37	0.0	-76.02	319.71	9.25	-66.77
O=C([O-])C1=CC=C(CNCC2=CC(OC(F)F)=CC=C2Br)O1	REAL300018294890	0	33	-1.0	-52.51	315.71	6.09	-46.42
CC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C(C2=CN(C)N=C2)=C1	REAL300018294891	0	43	0.0	-65.86	361.85	9.16	-56.70
CC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C(C2=CN(C)N=C2)=C1	REAL300018294891	1	42	-1.0	-58.98	357.73	8.94	-50.04
O=C([O-])C1=CC=C(C[NH2+]C2CC(C3=CC=C(Br)C=C3F)C2)O1	REAL300018294892	0	37	0.0	-74.26	334.18	9.75	-64.51
O=C([O-])C1=CC=C(C[NH2+]C2CCC(C3=CC=CC(C(F)(F)F)=C3)CC2)O1	REAL300018294893	0	46	0.0	-71.90	372.84	11.39	-60.51
O=C([O-])C1=CC=C(CNCC2=CC=CC(F)=C2OCC(F)(F)F)O1	REAL300018294894	0	36	-1.0	-56.68	339.31	6.92	-49.76
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=CC(F)=C2OCC(F)(F)F)O1	REAL300018294894	1	37	0.0	-73.70	342.27	8.27	-65.43
O=C([O-])C1=CC=C(C[NH2+]C2CCC(OC3CCCC3)CC2)O1	REAL300018294895	0	47	0.0	-69.27	362.70	8.75	-60.52
CN1N=CC(C(F)(F)F)=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294896	0	32	-1.0	-50.62	300.73	4.50	-46.12
CN1N=CC(C(F)(F)F)=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294896	1	33	0.0	-74.30	301.73	5.91	-68.39
CN1CCC([NH2+]CC2=CC=C(C(=O)[O-])O2)CC1C1=CC=C(Br)C=C1	REAL300018294897	0	45	0.0	-71.20	375.95	8.70	-62.50
CC([NH2+]CC1=CC=C(C(=O)[O-])O1)[C@@H]1C[C@H]1C1=CC=C(Cl)S1	REAL300018294898	0	37	0.0	-72.40	338.09	9.64	-62.76
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(Cl)C=C2N2C=NC=N2)O1	REAL300018294899	0	36	0.0	-71.43	325.16	10.93	-60.50
O=C([O-])C1=CC=C(CNCC2=CC=C(Cl)C=C2N2C=NC=N2)O1	REAL300018294899	1	35	-1.0	-56.26	324.02	9.57	-46.69
NS(=O)(=O)C1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1Cl	REAL300018294900	0	34	-1.0	-56.06	328.23	1.46	-54.60
NS(=O)(=O)C1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1Cl	REAL300018294900	1	35	0.0	-88.02	331.38	2.82	-85.20
O=C([O-])C1=CC=C(CNCC2=CSC=C2C(F)(F)F)O1	REAL300018294901	0	29	-1.0	-54.48	284.66	6.21	-48.27
O=C([O-])C1=CC=C(C[NH2+]CC2=CSC=C2C(F)(F)F)O1	REAL300018294901	1	30	0.0	-70.87	284.01	7.28	-63.59
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=CC=CC=C3)C(Cl)=C2)O1	REAL300018294902	0	40	0.0	-76.62	357.09	11.28	-65.34
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=CC=CC=C3)C(Cl)=C2)O1	REAL300018294902	1	39	-1.0	-50.02	353.94	9.92	-40.10
O=C([O-])C1=CC=C(CNC2CC[N@H+](C3CC3)C(C3=CC=CC=C3)C2)O1	REAL300018294903	0	49	0.0	-69.15	373.20	9.36	-59.79
O=C([O-])C1=CC=C(CNC2CC[N@@H+](C3CC3)C(C3=CC=CC=C3)C2)O1	REAL300018294903	1	49	0.0	-71.45	375.48	10.38	-61.07
O=C([O-])C1=CC=C(C[NH2+]C2CCN(C3CC3)C(C3=CC=CC=C3)C2)O1	REAL300018294903	1	49	0.0	-70.90	375.56	9.60	-61.30
CC1=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)SC2=C(Cl)C=CC=C12	REAL300018294904	0	36	0.0	-72.68	334.73	9.84	-62.84
CC1=C(CNCC2=CC=C(C(=O)[O-])O2)SC2=C(Cl)C=CC=C12	REAL300018294904	1	35	-1.0	-51.92	332.33	8.49	-43.43
O=C([O-])C1=CC=C(CNCC2=NC3=CC([N+](=O)[O-])=CC=C3O2)O1	REAL300018294905	0	33	-1.0	-58.65	311.40	3.61	-55.04
CCO[C@@H]1CC([NH2+]CC2=CC=C(C(=O)[O-])O2)[C@H]1SC1=CC=CC=C1	REAL300018294906	0	45	0.0	-68.78	379.52	9.97	-58.81
CCO[C@@H]1CC(NCC2=CC=C(C(=O)[O-])O2)[C@H]1SC1=CC=CC=C1	REAL300018294906	1	44	-1.0	-51.08	380.43	8.45	-42.63
CC(C)(C)OC1CC([NH2+]CC2=CC=C(C(=O)[O-])O2)C12CCC2	REAL300018294907	0	47	0.0	-69.11	366.62	8.85	-60.26
O=C([O-])C1=CC=C(CNCC2=C(C(F)(F)F)SC=C2)O1	REAL300018294908	0	29	-1.0	-52.22	282.66	6.13	-46.09
O=C([O-])C1=CC=C(C[NH2+]CC2=C(C(F)(F)F)SC=C2)O1	REAL300018294908	1	30	0.0	-66.80	285.49	7.45	-59.35
O=C([O-])C1=CC=C(CNCC2=CC=NN2C2CCOCC2)O1	REAL300018294909	0	40	-1.0	-54.95	336.59	4.57	-50.38
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=NN2C2CCOCC2)O1	REAL300018294909	1	41	0.0	-82.68	339.74	5.95	-76.73
CC1=NN(C2=CC(C)=CC=C2)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294910	0	42	-1.0	-56.91	362.55	8.40	-48.51
CC1=NN(C2=CC(C)=CC=C2)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294910	1	43	0.0	-79.29	364.02	9.79	-69.50
O=C([O-])C1=CC=C(CNC2CC[C@@H]3C[N@H+](CC4=CC=CC=C4)C[C@H]23)O1	REAL300018294911	0	49	0.0	-70.27	384.65	9.96	-60.31
O=C([O-])C1=CC=C(CNC2CC[C@@H]3C[N@@H+](CC4=CC=CC=C4)C[C@H]23)O1	REAL300018294911	1	49	0.0	-71.47	381.19	9.88	-61.59
O=C([O-])C1=CC=C(C[NH2+]C2CC[C@@H]3C[N@H+](CC4=CC=CC=C4)C[C@H]23)O1	REAL300018294911	1	50	1.0	-125.05	385.06	11.18	-113.87
O=C([O-])C1=CC=C(C[NH2+]C2CC[C@@H]3C[N@@H+](CC4=CC=CC=C4)C[C@H]23)O1	REAL300018294911	1	50	1.0	-126.07	386.67	11.16	-114.91
O=C([O-])C1=CC=C(C[NH2+]C2CCCC(C3=CC=CC=C3)CC2)O1	REAL300018294912	0	46	0.0	-69.48	353.32	10.61	-58.87
O=C([O-])C1=CC=C(C[NH2+]C2CCCCCCCCCCC2)O1	REAL300018294913	0	51	0.0	-67.86	367.67	10.73	-57.13
CCN(CC1=CC=CC=C1)C1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018294914	0	51	0.0	-71.67	414.14	12.44	-59.23
CCN(CC1=CC=CC=C1)C1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018294914	1	50	-1.0	-52.73	410.98	11.08	-41.65
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=CC(OC3=CC=CC=C3)=C2)O1	REAL300018294915	0	41	0.0	-77.74	352.77	10.15	-67.59
O=C([O-])C1=CC=C(CNCC2=CC=CC(OC3=CC=CC=C3)=C2)O1	REAL300018294915	1	40	-1.0	-52.60	351.34	8.86	-43.74
O=C([O-])C1=CC=C(C[NH2+]CC=CC2=CC=CC=C2[N+](=O)[O-])O1	REAL300018294916	0	36	0.0	-81.89	318.09	9.10	-72.79
O=C([O-])C1=CC=C(CNCC=CC2=CC=CC=C2[N+](=O)[O-])O1	REAL300018294916	1	35	-1.0	-55.87	314.93	7.73	-48.14
COC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C(OC)=C1OC	REAL300018294917	0	41	-1.0	-58.12	353.18	5.12	-53.00
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C(OC)=C1OC	REAL300018294917	1	42	0.0	-77.67	356.03	6.51	-71.16
COC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])O2)=CC=C1OCC1=CC=CC=C1	REAL300018294918	0	48	0.0	-80.01	404.59	10.48	-69.53
COC1=CC(CNCC2=CC=C(C(=O)[O-])O2)=CC=C1OCC1=CC=CC=C1	REAL300018294918	1	47	-1.0	-53.87	401.43	9.12	-44.75
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(OCC3=CC=CC=C3)C=C2)O1	REAL300018294919	0	44	0.0	-76.24	375.35	10.59	-65.65
O=C([O-])C1=CC=C(CNCC2=CC=C(OCC3=CC=CC=C3)C=C2)O1	REAL300018294919	1	43	-1.0	-53.61	372.19	9.23	-44.38
COC1=CC=C(Br)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294920	0	33	-1.0	-51.67	310.65	5.91	-45.76
COC1=CC=C(Br)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294920	1	34	0.0	-69.67	313.51	7.29	-62.38
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=CC=CC=C3)C=C2)O1	REAL300018294921	0	40	0.0	-74.87	338.29	10.73	-64.14
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=CC=CC=C3)C=C2)O1	REAL300018294921	1	39	-1.0	-52.72	335.14	9.37	-43.35
COC1=C(CNCC2=CC=C(C(=O)[O-])O2)C2=CC=CC=C2C=C1	REAL300018294922	0	39	-1.0	-52.30	331.31	7.43	-44.87
COC1=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C2=CC=CC=C2C=C1	REAL300018294922	1	40	0.0	-68.26	334.46	8.79	-59.47
O=C([O-])C1=CC=C(CNCC2=C(Cl)C=CC=C2Cl)O1	REAL300018294923	0	29	-1.0	-51.14	289.02	6.77	-44.37
COC1=CC(OC)=C(OC)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294924	0	41	-1.0	-55.89	348.07	4.49	-51.40
COC1=CC(OC)=C(OC)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294924	1	42	0.0	-74.04	350.89	5.88	-68.16
O=C([O-])C1=CC=C(C[NH2+]CC(C2=CC=CC=C2)C2=CC=CC=C2)O1	REAL300018294925	0	43	0.0	-73.70	354.12	11.24	-62.46
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=CC(OCC3=CC=CC=C3)=C2)O1	REAL300018294926	0	44	0.0	-74.97	375.34	10.59	-64.38
O=C([O-])C1=CC=C(CNCC2=CC=CC(OCC3=CC=CC=C3)=C2)O1	REAL300018294926	1	43	-1.0	-55.23	372.19	9.23	-46.00
O=C([O-])C1=CC=C(CNCC2=CC=CC=C2Br)O1	REAL300018294927	0	29	-1.0	-48.70	279.18	6.54	-42.16
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=CC=C2Br)O1	REAL300018294927	1	30	0.0	-65.01	279.45	7.91	-57.10
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1OCC1=CC=CC=C1	REAL300018294928	0	48	0.0	-80.28	404.59	10.48	-69.80
COC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1OCC1=CC=CC=C1	REAL300018294928	1	47	-1.0	-54.31	401.44	9.12	-45.19
O=C([O-])C1=CC=C(C[NH2+]CC2=CN(C3=CC=CC=C3)N=C2C2=CC=CS2)O1	REAL300018294929	0	44	0.0	-75.43	386.75	11.16	-64.27
O=C([O-])C1=CC=C(CNCC2=CN(C3=CC=CC=C3)N=C2C2=CC=CS2)O1	REAL300018294929	1	43	-1.0	-56.57	383.80	9.80	-46.77
O=C([O-])C1=CC=C(C[NH2+]CC2=CN(C3=CC=CC=C3)N=C2C2=CC=CC=C2)O1	REAL300018294930	0	47	0.0	-76.86	399.50	11.90	-64.96
O=C([O-])C1=CC=C(CNCC2=CN(C3=CC=CC=C3)N=C2C2=CC=CC=C2)O1	REAL300018294930	1	46	-1.0	-58.18	393.88	11.56	-46.62
O=C([O-])C1=CC=C(C[NH2+]CC2=C(C3=CC=CC=C3)N=C(N3CCOCC3)S2)O1	REAL300018294931	0	49	0.0	-71.52	413.43	8.03	-63.49
O=C([O-])C1=CC=C(CNCC2=C(C3=CC=CC=C3)N=C(N3CCOCC3)S2)O1	REAL300018294931	1	48	-1.0	-53.55	410.23	6.65	-46.90
COC1=CC(OC)=C(CNCC2=CC=C(C(=O)[O-])O2)C(OC)=C1	REAL300018294932	0	41	-1.0	-52.79	346.70	3.98	-48.81
CCCCCCC(=CC1=CC=CC=C1)C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294933	0	52	0.0	-72.94	415.02	12.78	-60.16
CCCCCC(=CC1=CC=CC=C1)C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294934	0	49	0.0	-72.89	393.53	12.00	-60.89
O=C([O-])C1=CC=C(C[NH2+]CC2=CN(C3=CC=CC=C3)N=C2C2=CC=C(F)C=C2)O1	REAL300018294935	0	47	0.0	-79.22	405.71	11.96	-67.26
O=C([O-])C1=CC=C(CNCC2=CN(C3=CC=CC=C3)N=C2C2=CC=C(F)C=C2)O1	REAL300018294935	1	46	-1.0	-58.15	400.28	11.63	-46.52
O=C([O-])C1=CC=C(CNCC2=CC=C(OC(F)F)C=C2OC(F)F)O1	REAL300018294936	0	37	-1.0	-54.59	338.23	5.14	-49.45
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(OC(F)F)C=C2OC(F)F)O1	REAL300018294936	1	38	0.0	-77.57	341.21	6.53	-71.04
COC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])O2)=CC=C1OCC1=CC=C(F)C=C1	REAL300018294937	0	48	0.0	-80.73	411.00	10.55	-70.18
COC1=CC(CNCC2=CC=C(C(=O)[O-])O2)=CC=C1OCC1=CC=C(F)C=C1	REAL300018294937	1	47	-1.0	-53.62	407.85	9.19	-44.43
CC1=NN(C2=CC=CC=C2)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294938	0	39	-1.0	-56.80	341.07	7.73	-49.07
CC1=NN(C2=CC=CC=C2)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294938	1	40	0.0	-79.30	342.56	9.12	-70.18
COC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])O2)=CC=C1OC(F)F	REAL300018294939	0	38	0.0	-79.67	332.58	6.79	-72.88
COC1=CC(CNCC2=CC=C(C(=O)[O-])O2)=CC=C1OC(F)F	REAL300018294939	1	37	-1.0	-54.05	329.43	5.43	-48.62
O=C([O-])C1=CC=C(C[NH2+]CC2=CN(C3=CC=CC=C3)N=C2C2=CC=CN=C2)O1	REAL300018294940	0	46	0.0	-75.04	394.14	10.11	-64.93
O=C([O-])C1=CC=C(CNCC2=CN(C3=CC=CC=C3)N=C2C2=CC=CN=C2)O1	REAL300018294940	1	45	-1.0	-62.53	388.79	9.74	-52.79
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=CC=C(Br)C=C3)O2)O1	REAL300018294941	0	36	-1.0	-52.03	342.46	8.46	-43.57
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=CC=C(Br)C=C3)O2)O1	REAL300018294941	1	37	0.0	-74.67	345.62	9.82	-64.85
O=C([O-])C1=CC=C(CNCC2=CC=CC(F)=C2OC(F)(F)F)O1	REAL300018294942	0	33	-1.0	-54.75	312.37	5.92	-48.83
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=CC(F)=C2OC(F)(F)F)O1	REAL300018294942	1	34	0.0	-78.02	315.28	7.30	-70.72
O=C([O-])C1=CC=C(CNC2CC[N@H+](CC3=CC=CC=C3)C3(CC3)C2)O1	REAL300018294943	0	49	0.0	-69.44	380.78	9.81	-59.63
O=C([O-])C1=CC=C(CNC2CC[N@@H+](CC3=CC=CC=C3)C3(CC3)C2)O1	REAL300018294943	1	49	0.0	-68.58	379.89	9.66	-58.92
O=C([O-])C1=CC=C(C[NH2+]C2CCN(CC3=CC=CC=C3)C3(CC3)C2)O1	REAL300018294943	1	49	0.0	-70.61	380.67	8.85	-61.76
CC(C)(C)SC1=C(Br)C=CC=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294944	0	42	-1.0	-52.78	363.41	9.06	-43.72
CC(C)(C)SC1=C(Br)C=CC=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294944	1	43	0.0	-74.06	366.39	10.42	-63.64
O=C([O-])C1=CC=C(CNCC2=C(C(F)(F)F)N=C3CCCCN32)O1	REAL300018294945	0	39	-1.0	-53.31	340.03	6.89	-46.42
O=C([O-])C1=CC=C(C[NH2+]CC2=C(C(F)(F)F)N=C3CCCCN32)O1	REAL300018294945	1	40	0.0	-74.45	343.19	8.25	-66.20
O=C([O-])C1=CC=C(C[NH2+]C2CC(N3C=C([N+](=O)[O-])C=N3)C2)O1	REAL300018294946	0	36	0.0	-86.39	319.94	6.99	-79.40
CC(C)(C)NS(=O)(=O)C1(C[NH2+]CC2=CC=C(C(=O)[O-])O2)CC1	REAL300018294947	0	44	0.0	-81.29	346.71	4.43	-76.86
CC(C)(C)NS(=O)(=O)C1(CNCC2=CC=C(C(=O)[O-])O2)CC1	REAL300018294947	1	43	-1.0	-60.13	346.40	3.15	-56.98
CC(C)(C)C1(CNCC2=CC=C(C(=O)[O-])O2)CC[N@H+](CC2=CC=CC=C2)C1	REAL300018294948	0	57	0.0	-64.37	420.49	11.38	-52.99
CC(C)(C)C1(CNCC2=CC=C(C(=O)[O-])O2)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300018294948	1	57	0.0	-67.00	420.37	11.38	-55.62
CC(C)(C)C1(C[NH2+]CC2=CC=C(C(=O)[O-])O2)CC[N@H+](CC2=CC=CC=C2)C1	REAL300018294948	1	58	1.0	-127.87	420.61	12.49	-115.38
CC(C)(C)C1(C[NH2+]CC2=CC=C(C(=O)[O-])O2)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300018294948	1	58	1.0	-126.76	419.96	12.29	-114.47
CN1N=C2CCSCC2=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294949	0	37	-1.0	-54.97	324.49	5.59	-49.38
CN1N=C2CCSCC2=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294949	1	38	0.0	-81.13	328.49	6.98	-74.15
CC1=CC(OC2=CC=C(CNCC3=CC=C(C(=O)[O-])O3)C(Cl)=C2)=CC=C1F	REAL300018294950	0	43	-1.0	-51.90	390.91	10.01	-41.89
CC1=CC(OC2=CC=C(C[NH2+]CC3=CC=C(C(=O)[O-])O3)C(Cl)=C2)=CC=C1F	REAL300018294950	1	44	0.0	-77.01	393.89	11.37	-65.64
CCC1=CC=CC=C1OC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C(Cl)=C1	REAL300018294951	0	46	-1.0	-50.84	407.41	10.78	-40.06
CCC1=CC=CC=C1OC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C(Cl)=C1	REAL300018294951	1	47	0.0	-71.58	408.01	12.17	-59.41
CCC1=CC=CC=C1OC1=CC=C(Cl)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294952	0	46	-1.0	-50.82	406.85	10.76	-40.06
CCC1=CC=CC=C1OC1=CC=C(Cl)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294952	1	47	0.0	-69.66	407.99	12.14	-57.52
CC1=CC=C(OC2=CC(Cl)=CC=C2CNCC2=CC=C(C(=O)[O-])O2)C(C)=C1	REAL300018294953	0	46	-1.0	-52.29	406.73	10.68	-41.61
CC1=CC=C(OC2=CC(Cl)=CC=C2C[NH2+]CC2=CC=C(C(=O)[O-])O2)C(C)=C1	REAL300018294953	1	47	0.0	-74.24	409.73	12.05	-62.19
CC1=CC(OC2=CC(Cl)=CC=C2CNCC2=CC=C(C(=O)[O-])O2)=CC=C1F	REAL300018294954	0	43	-1.0	-51.27	391.02	9.95	-41.32
CC1=CC(OC2=CC(Cl)=CC=C2C[NH2+]CC2=CC=C(C(=O)[O-])O2)=CC=C1F	REAL300018294954	1	44	0.0	-77.13	394.91	11.40	-65.73
CCOC1=CC(CNCC2=CC=C(C(=O)[O-])O2)=CC(Br)=C1OC	REAL300018294955	0	40	-1.0	-51.42	365.87	6.82	-44.60
CCOC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])O2)=CC(Br)=C1OC	REAL300018294955	1	41	0.0	-80.25	369.02	8.18	-72.07
CCOC1=C(Br)C=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018294956	0	40	-1.0	-51.71	365.80	6.86	-44.85
CCOC1=C(Br)C=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018294956	1	41	0.0	-80.43	368.94	8.22	-72.21
C=CCOC1=C(Br)C=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018294957	0	41	-1.0	-51.87	378.69	7.43	-44.44
C=CCOC1=C(Br)C=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018294957	1	42	0.0	-80.80	381.85	8.79	-72.01
CCCOC1=C(Br)C=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018294958	0	43	-1.0	-51.61	387.29	7.66	-43.95
CCCOC1=C(Br)C=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018294958	1	44	0.0	-80.36	390.45	9.02	-71.34
CCCOC1=CC=C(Br)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294959	0	39	-1.0	-51.85	354.00	7.63	-44.22
CCCOC1=CC=C(Br)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294959	1	40	0.0	-69.25	356.86	9.03	-60.22
CCOC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])O2)=CC=C1OC	REAL300018294960	0	41	0.0	-78.64	344.68	7.43	-71.21
CCOC1=CC(CNCC2=CC=C(C(=O)[O-])O2)=CC=C1OC	REAL300018294960	1	40	-1.0	-52.67	341.53	6.07	-46.60
O=C([O-])C1=CC=C(CNCC2=CC=CC=C2OCC2=CC=CC=C2)O1	REAL300018294961	0	43	-1.0	-52.54	370.97	9.29	-43.25
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=CC=C2OCC2=CC=CC=C2)O1	REAL300018294961	1	44	0.0	-69.16	373.99	10.67	-58.49
CCCCCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018294962	0	46	0.0	-74.55	379.93	9.90	-64.65
CCCCCOC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018294962	1	45	-1.0	-49.87	376.77	8.54	-41.33
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=CC=CC([N+](=O)[O-])=C3)O2)O1	REAL300018294963	0	38	-1.0	-57.67	349.37	8.52	-49.15
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=CC=CC([N+](=O)[O-])=C3)O2)O1	REAL300018294963	1	39	0.0	-79.23	352.52	9.87	-69.36
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=CC=C([N+](=O)[O-])C=C3)O2)O1	REAL300018294964	0	38	-1.0	-54.40	349.36	8.52	-45.88
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=CC=C([N+](=O)[O-])C=C3)O2)O1	REAL300018294964	1	39	0.0	-81.21	352.51	9.87	-71.34
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1Br	REAL300018294965	0	34	0.0	-78.80	314.00	7.28	-71.52
COC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1Br	REAL300018294965	1	33	-1.0	-51.73	310.84	5.92	-45.81
CCCCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018294966	0	47	0.0	-78.48	387.68	9.01	-69.47
CCCCOC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018294966	1	46	-1.0	-52.44	384.52	7.65	-44.79
CCCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018294967	0	44	0.0	-78.50	366.18	8.23	-70.27
CCCOC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018294967	1	43	-1.0	-52.53	363.02	6.87	-45.66
C=CCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018294968	0	42	0.0	-79.06	357.58	8.01	-71.05
C=CCOC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018294968	1	41	-1.0	-52.28	354.43	6.65	-45.63
CCCCCCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018294969	0	53	0.0	-78.25	430.67	10.57	-67.68
CCCCCCOC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018294969	1	52	-1.0	-52.21	427.52	9.21	-43.00
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=CC=C(Cl)C=C3)O2)O1	REAL300018294970	0	36	-1.0	-52.05	337.90	8.36	-43.69
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=CC=C(Cl)C=C3)O2)O1	REAL300018294970	1	37	0.0	-74.60	341.05	9.72	-64.88
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=CC=CC=C3Cl)O2)O1	REAL300018294971	0	36	-1.0	-52.34	338.05	8.40	-43.94
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=CC=CC=C3Cl)O2)O1	REAL300018294971	1	37	0.0	-72.53	341.19	9.76	-62.77
CC1=CC=C(SC2=CC=C(CNCC3=CC=C(C(=O)[O-])O3)C=C2[N+](=O)[O-])C=C1	REAL300018294972	0	45	-1.0	-54.67	404.79	11.13	-43.54
CC1=CC=C(SC2=CC=C(C[NH2+]CC3=CC=C(C(=O)[O-])O3)C=C2[N+](=O)[O-])C=C1	REAL300018294972	1	46	0.0	-89.02	407.95	12.50	-76.52
O=C([O-])C1=CC=C(CNCC2=CC=C(N3CCCCC3)C([N+](=O)[O-])=C2)O1	REAL300018294973	0	46	-1.0	-53.18	383.94	9.20	-43.98
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(N3CCCCC3)C([N+](=O)[O-])=C2)O1	REAL300018294973	1	47	0.0	-84.55	387.09	10.56	-73.99
O=C([O-])C1=CC=C(C[NH2+]CC2=CN(CC3=CC=CC=C3)C3=CC=CC=C23)O1	REAL300018294974	0	47	0.0	-76.16	398.10	12.94	-63.22
O=C([O-])C1=CC=C(CNCC2=CN(CC3=CC=CC=C3)C3=CC=CC=C23)O1	REAL300018294974	1	46	-1.0	-54.07	394.93	11.56	-42.51
CN(C1=CC=CC=C1)C1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1[N+](=O)[O-]	REAL300018294975	0	46	-1.0	-58.14	396.47	10.90	-47.24
CN(C1=CC=CC=C1)C1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1[N+](=O)[O-]	REAL300018294975	1	47	0.0	-87.54	399.59	12.26	-75.28
O=C([O-])C1=CC=C(C[NH2+]CC2=CN(C3=CC=CC=C3)N=C2C2=CC=NC=C2)O1	REAL300018294976	0	46	0.0	-79.57	394.44	10.14	-69.43
O=C([O-])C1=CC=C(CNCC2=CN(C3=CC=CC=C3)N=C2C2=CC=NC=C2)O1	REAL300018294976	1	45	-1.0	-58.92	389.00	9.76	-49.16
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=CC=C([N+](=O)[O-])C=C3Cl)O2)O1	REAL300018294977	0	38	-1.0	-53.79	364.79	8.95	-44.84
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=CC=C([N+](=O)[O-])C=C3Cl)O2)O1	REAL300018294977	1	39	0.0	-80.18	367.93	10.31	-69.87
COC1=CC=C(C2=CC=C(CNCC3=CC=C(C(=O)[O-])O3)O2)C([N+](=O)[O-])=C1	REAL300018294978	0	42	-1.0	-57.93	374.72	8.42	-49.51
COC1=CC=C(C2=CC=C(C[NH2+]CC3=CC=C(C(=O)[O-])O3)O2)C([N+](=O)[O-])=C1	REAL300018294978	1	43	0.0	-77.23	377.88	9.78	-67.45
O=C([O-])C1=CC=C(CNCC2=CC=C(OC3=CC=C(F)C=C3)C([N+](=O)[O-])=C2)O1	REAL300018294979	0	42	-1.0	-54.77	382.08	10.17	-44.60
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(OC3=CC=C(F)C=C3)C([N+](=O)[O-])=C2)O1	REAL300018294979	1	43	0.0	-91.09	385.24	11.53	-79.56
O=C([O-])C1=CC=C(C[NH2+]CC2=CN(CC3=CC=CC=C3)N=C2C2=CC=CS2)O1	REAL300018294980	0	47	0.0	-75.71	412.19	11.63	-64.08
O=C([O-])C1=CC=C(CNCC2=CN(CC3=CC=CC=C3)N=C2C2=CC=CS2)O1	REAL300018294980	1	46	-1.0	-58.17	412.85	10.64	-47.53
O=C([O-])C1=CC=C(C[NH2+]CC2=CN(CC3=CC=CC=C3)N=C2C2=CC=CN=C2)O1	REAL300018294981	0	49	0.0	-74.01	419.58	10.57	-63.44
O=C([O-])C1=CC=C(CNCC2=CN(CC3=CC=CC=C3)N=C2C2=CC=CN=C2)O1	REAL300018294981	1	48	-1.0	-63.06	414.23	10.20	-52.86
O=C([O-])C1=CC=C(CNCC2=C(OC(F)F)C=CC3=CC=CC=C32)O1	REAL300018294982	0	39	-1.0	-53.17	341.04	7.70	-45.47
O=C([O-])C1=CC=C(C[NH2+]CC2=C(OC(F)F)C=CC3=CC=CC=C32)O1	REAL300018294982	1	40	0.0	-73.23	344.20	9.05	-64.18
COC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])O2)=CC=C1OC(C)C	REAL300018294983	0	44	0.0	-78.54	362.60	8.05	-70.49
COC1=CC(CNCC2=CC=C(C(=O)[O-])O2)=CC=C1OC(C)C	REAL300018294983	1	43	-1.0	-52.61	359.45	6.69	-45.92
CCCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1OCC	REAL300018294984	0	47	0.0	-78.39	388.03	9.15	-69.24
CCCOC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1OCC	REAL300018294984	1	46	-1.0	-52.03	384.88	7.79	-44.24
CCOC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])O2)=CC=C1OCC1=CC=CC=C1	REAL300018294985	0	51	0.0	-79.92	426.44	11.40	-68.52
CCOC1=CC(CNCC2=CC=C(C(=O)[O-])O2)=CC=C1OCC1=CC=CC=C1	REAL300018294985	1	50	-1.0	-53.47	423.29	10.05	-43.42
CCN1C2=C(C=CC=C2)C2=C1C=CC(C[NH2+]CC1=CC=C(C(=O)[O-])O1)=C2	REAL300018294986	0	46	0.0	-77.31	385.75	12.05	-65.26
CCN1C2=C(C=CC=C2)C2=C1C=CC(CNCC1=CC=C(C(=O)[O-])O1)=C2	REAL300018294986	1	45	-1.0	-54.01	382.60	10.69	-43.32
CC(C)C1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1[N+](=O)[O-]	REAL300018294987	0	40	-1.0	-55.14	346.01	8.45	-46.69
CC(C)C1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1[N+](=O)[O-]	REAL300018294987	1	41	0.0	-87.40	349.16	9.81	-77.59
O=C([O-])C1=CC=C(CNCC2=CC(Br)=C3OCOC3=C2)O1	REAL300018294988	0	32	-1.0	-52.22	308.28	5.23	-46.99
O=C([O-])C1=CC=C(C[NH2+]CC2=CC(Br)=C3OCOC3=C2)O1	REAL300018294988	1	33	0.0	-81.72	311.44	6.59	-75.13
CC1=NN(CC2=CC=CC=C2)C(C)=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294989	0	45	-1.0	-56.55	379.74	8.42	-48.13
CC1=NN(CC2=CC=CC=C2)C(C)=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294989	1	46	0.0	-77.17	382.90	9.78	-67.39
CC1=NN(CC2=CC=CC=C2Cl)C(C)=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294990	0	45	-1.0	-55.11	397.14	8.99	-46.12
CC1=NN(CC2=CC=CC=C2Cl)C(C)=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294990	1	46	0.0	-75.70	396.26	10.22	-65.48
CCOC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])O2)=CC=C1OCC(C)C	REAL300018294991	0	50	0.0	-78.01	408.14	9.83	-68.18
CCOC1=CC(CNCC2=CC=C(C(=O)[O-])O2)=CC=C1OCC(C)C	REAL300018294991	1	49	-1.0	-51.94	404.98	8.47	-43.47
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(OC(F)(F)C(F)C(F)(F)F)C=C2)O1	REAL300018294992	0	40	0.0	-78.10	366.74	8.89	-69.21
O=C([O-])C1=CC=C(CNCC2=CC=C(OC(F)(F)C(F)C(F)(F)F)C=C2)O1	REAL300018294992	1	39	-1.0	-53.29	363.59	7.53	-45.76
COC1=CC(CNCC2=CC=C(C(=O)[O-])O2)=C([N+](=O)[O-])C=C1OC	REAL300018294993	0	39	-1.0	-61.38	341.34	5.91	-55.47
COC1=CC(Br)=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018294994	0	37	-1.0	-52.62	335.21	5.72	-46.90
O=C([O-])C1=CC=C(CNCC2=CC3=C(C=C2Br)OCO3)O1	REAL300018294995	0	32	-1.0	-50.33	305.17	5.22	-45.11
COC1=CC2=CC=C(C[NH2+]CC3=CC=C(C(=O)[O-])O3)C=C2C=C1	REAL300018294996	0	40	0.0	-77.53	339.54	8.87	-68.66
COC1=CC2=CC=C(CNCC3=CC=C(C(=O)[O-])O3)C=C2C=C1	REAL300018294996	1	39	-1.0	-51.62	336.38	7.50	-44.12
CCCCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1OCC	REAL300018294997	0	50	0.0	-78.41	409.53	9.93	-68.48
CCCCOC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1OCC	REAL300018294997	1	49	-1.0	-52.29	406.38	8.57	-43.72
CC1=NN(C2=CC=CC=C2)C(C)=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018294998	0	42	-1.0	-55.69	356.26	8.02	-47.67
CC1=NN(C2=CC=CC=C2)C(C)=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294998	1	43	0.0	-78.78	360.39	9.40	-69.38
CC(CC1=CC=C(C2=CC=CC=C2)C=C1)[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018294999	0	46	0.0	-67.33	373.09	12.07	-55.26
COC1=CC=CC(CNCC2=CC=C(C(=O)[O-])O2)=C1OC(F)F	REAL300018295000	0	37	-1.0	-54.51	328.41	5.60	-48.91
COC1=CC=CC(C[NH2+]CC2=CC=C(C(=O)[O-])O2)=C1OC(F)F	REAL300018295000	1	38	0.0	-71.29	330.99	7.00	-64.29
CC1=CC=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)C=C1F	REAL300018307880	0	40	0.0	-77.23	339.05	9.80	-67.43
O=C([O-])COC1=CC=CC(CNCC2=CC(Cl)=CC=C2[N+](=O)[O-])=C1	REAL300018307882	0	38	-1.0	-48.81	347.62	9.01	-39.80
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC(Cl)=CC=C2[N+](=O)[O-])=C1	REAL300018307882	1	39	0.0	-72.69	348.92	10.18	-62.51
CC1(C)CC([NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)CC(C)(C)C1	REAL300018307883	0	52	0.0	-69.89	382.27	10.40	-59.49
O=C([O-])COC1=CC=CC(C[NH2+]C2CCC3=CC(Br)=CC=C3C2)=C1	REAL300018307884	0	44	0.0	-77.50	370.92	11.26	-66.24
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307885	0	50	0.0	-73.90	401.20	11.28	-62.62
COC1=CC=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)C(Cl)=C1OC	REAL300018307886	0	45	0.0	-74.18	386.93	8.88	-65.30
COC1=CC=C(CNCC2=CC=CC(OCC(=O)[O-])=C2)C(Cl)=C1OC	REAL300018307886	1	44	-1.0	-49.71	385.55	7.49	-42.22
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=C(C3=CC=CS3)C=C2)=C1	REAL300018307887	0	44	0.0	-77.60	379.69	11.71	-65.89
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC3=CC=CC=C3S2)=C1	REAL300018307888	0	40	0.0	-77.04	349.72	10.64	-66.40
CC(C)OC1=CC=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300018307889	0	47	0.0	-76.35	381.61	9.94	-66.41
CCCCCCCOC1=CC=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300018307890	0	59	0.0	-76.28	471.18	13.24	-63.04
CC(C[NH2+]CC1=CC=CC(OCC(=O)[O-])=C1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018307891	0	58	0.0	-73.61	445.25	13.47	-60.14
CC1=CC(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)=CC=C1F	REAL300018307892	0	40	0.0	-79.96	339.06	9.79	-70.17
O=C([O-])COC1=CC=CC(C[NH2+]CC2=C3NC=CC3=CC=C2)=C1	REAL300018307893	0	41	0.0	-77.18	343.69	9.10	-68.08
O=C([O-])COC1=CC=CC(CNCC2=CSC([N+](=O)[O-])=C2)=C1	REAL300018307894	0	35	-1.0	-50.22	329.23	7.54	-42.68
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CSC([N+](=O)[O-])=C2)=C1	REAL300018307894	1	36	0.0	-88.61	332.38	8.90	-79.71
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=CC=C2N2CCOCC2)=C1	REAL300018307895	0	50	0.0	-71.79	396.90	8.67	-63.12
CC(C)CC1=CC=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300018307896	0	49	0.0	-73.60	393.48	11.78	-61.82
CC1=CC=C(C2=CC=CC(C[NH2+]CC3=CC=CC(OCC(=O)[O-])=C3)=C2)C=C1	REAL300018307897	0	50	0.0	-77.51	407.95	13.18	-64.33
COC1=CC=C(Br)C(CNCC2=CC=CC(OCC(=O)[O-])=C2)=C1	REAL300018307898	0	40	-1.0	-49.50	354.21	7.60	-41.90
COC1=CC=C(Br)C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)=C1	REAL300018307898	1	41	0.0	-71.40	357.23	8.98	-62.42
COC1=CC=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)C=C1[N+](=O)[O-]	REAL300018307899	0	43	0.0	-90.03	367.85	9.83	-80.20
COC1=CC=C(CNCC2=CC=CC(OCC(=O)[O-])=C2)C=C1[N+](=O)[O-]	REAL300018307899	1	42	-1.0	-53.39	364.70	8.47	-44.92
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC(Cl)=CC(Cl)=C2)=C1	REAL300018307900	0	37	0.0	-79.95	345.80	10.11	-69.84
CC1=CC=CC=C1C1=CC=CC(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)=C1	REAL300018307901	0	50	0.0	-76.00	408.40	13.18	-62.82
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=CC(OC(F)F)=C2)=C1	REAL300018307902	0	41	0.0	-79.29	351.59	8.68	-70.61
CCOC1=CC=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)C=C1OCC	REAL300018307903	0	51	0.0	-81.11	414.79	10.13	-70.98
CC(C)C1CCC([NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300018307904	0	49	0.0	-69.16	367.11	10.22	-58.94
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	REAL300018307905	0	40	0.0	-86.28	364.23	10.51	-75.77
O=C([O-])COC1=CC=CC(CNCC2=CC=C(F)C=C2Br)=C1	REAL300018307906	0	36	-1.0	-46.76	334.04	8.30	-38.46
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=C(F)C=C2Br)=C1	REAL300018307906	1	37	0.0	-72.70	335.02	9.71	-62.99
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=C3OC(F)(F)OC3=C2)=C1	REAL300018307907	0	40	0.0	-87.88	351.93	8.20	-79.68
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=NC3=CC=CC=C23)=C1	REAL300018307908	0	42	0.0	-83.79	348.78	9.36	-74.43
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=CC(OC(F)(F)F)=C2)=C1	REAL300018307909	0	41	0.0	-78.79	358.33	8.89	-69.90
CS(=O)(=O)C1=CC=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300018307910	0	43	0.0	-87.53	373.01	6.62	-80.91
CS(=O)(=O)C1=CC=C(CNCC2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300018307910	1	42	-1.0	-56.65	369.87	5.26	-51.39
COC1=CC=CC=C1C1=CC=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300018307911	0	51	0.0	-77.14	420.55	12.16	-64.98
CC(CCOCC1=CC=CC=C1)[NH2+]CC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307912	0	50	0.0	-73.07	403.32	10.51	-62.56
O=C([O-])COC1=CC=CC(C[NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)=C1	REAL300018307913	0	44	0.0	-75.91	371.80	11.41	-64.50
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)=C1	REAL300018307914	0	47	0.0	-78.10	403.27	13.03	-65.07
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)=C1	REAL300018307915	0	47	0.0	-79.09	403.27	13.02	-66.07
COC1=CC=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)C2=CC=CC=C12	REAL300018307916	0	47	0.0	-78.98	381.66	10.58	-68.40
CCC1=CC=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)S1	REAL300018307917	0	40	0.0	-73.07	345.92	9.78	-63.29
CN1C2=CC=CC=C2N=C1CNCC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307918	0	42	-1.0	-52.80	355.59	8.09	-44.71
CN1C2=CC=CC=C2N=C1C[NH2+]CC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307918	1	43	0.0	-78.73	358.74	9.44	-69.29
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=C3OCCC3=C2)=C1	REAL300018307919	0	42	0.0	-79.19	348.22	8.94	-70.25
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CSC(Br)=C2)=C1	REAL300018307920	0	34	0.0	-76.93	323.99	8.78	-68.15
O=C([O-])COC1=CC=CC(CNCC2=CSC(Br)=C2)=C1	REAL300018307920	1	33	-1.0	-47.79	320.83	7.42	-40.37
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=CC=C2OCC2=CC=NC=C2)=C1	REAL300018307921	0	50	0.0	-70.73	417.07	10.68	-60.05
O=C([O-])COC1=CC=CC(CNCC2=CC=CC=C2OCC2=CC=NC=C2)=C1	REAL300018307921	1	49	-1.0	-50.03	414.26	9.30	-40.73
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=CC=C2OCC2=CC=CN=C2)=C1	REAL300018307922	0	50	0.0	-70.41	417.08	10.66	-59.75
O=C([O-])COC1=CC=CC(CNCC2=CC=CC=C2OCC2=CC=CN=C2)=C1	REAL300018307922	1	49	-1.0	-50.05	414.22	9.27	-40.78
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=C(N3CCCC3)N=C2)=C1	REAL300018307923	0	48	0.0	-79.89	386.25	9.00	-70.89
CS(=O)(=O)NC1=CC=CC(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)=C1	REAL300018307924	0	45	0.0	-88.11	385.92	5.81	-82.30
O=C([O-])COC1=CC=CC(C[NH2+]CC2=C3C=CNC3=CC=C2)=C1	REAL300018307925	0	41	0.0	-73.27	343.51	9.11	-64.16
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=C3C=CNC3=C2)=C1	REAL300018307926	0	41	0.0	-77.82	343.70	9.12	-68.70
CC(CC1=CC=CS1)[NH2+]CC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307927	0	40	0.0	-70.48	337.76	9.54	-60.94
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=CC3=C2OC(F)(F)O3)=C1	REAL300018307928	0	40	0.0	-75.76	351.90	8.19	-67.57
O=C([O-])COC1=CC=CC(CNCC2=CC=CC3=C2OC(F)(F)O3)=C1	REAL300018307928	1	39	-1.0	-49.64	348.76	6.83	-42.81
CC1=CC(F)=CC=C1C[NH2+]CC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307929	0	40	0.0	-78.75	333.57	9.79	-68.96
CC1(C)CCC2=CC(C[NH2+]CC3=CC=CC(OCC(=O)[O-])=C3)=CC=C2O1	REAL300018307930	0	51	0.0	-76.58	402.97	10.92	-65.66
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307931	0	52	0.0	-70.46	391.62	12.04	-58.42
CN(C)C1=CC=CC=C1C[NH2+]CC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307932	0	45	0.0	-68.16	363.43	9.13	-59.03
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O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)=C1	REAL300018307934	0	46	0.0	-81.29	381.75	10.75	-70.54
C[NH+]1CCN(C2=CC=C(C[NH2+]CC3=CC=CC(OCC(=O)[O-])=C3)C=C2)CC1	REAL300018307935	0	55	1.0	-109.74	424.45	10.18	-99.56
CN1CCN(C2=CC=C(C[NH2+]CC3=CC=CC(OCC(=O)[O-])=C3)C=C2)CC1	REAL300018307935	1	54	0.0	-75.55	421.55	7.80	-67.75
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]CC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307936	0	53	0.0	-75.00	416.54	6.64	-68.36
CC1=NN(C)C(N2CCOCC2)=C1CNCC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307936	1	52	-1.0	-49.86	413.39	5.27	-44.59
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O=C([O-])COC1=CC=CC(C[NH2+]C2CCN(CC3=CC=CC=N3)CC2)=C1	REAL300018307941	0	51	0.0	-72.43	399.03	7.63	-64.80
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CN(C3=CC=C(F)C=C3)N=C2)=C1	REAL300018307942	0	44	0.0	-81.68	377.58	10.37	-71.31
O=C([O-])COC1=CC=CC(CNCC2=CN(C3=CC=C(F)C=C3)N=C2)=C1	REAL300018307942	1	43	-1.0	-50.26	374.42	9.02	-41.24
CC1=NN(C2=CC=C(Cl)C=C2)C(C)=C1C[NH2+]CC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307943	0	50	0.0	-81.30	426.45	11.72	-69.58
CC1=NN(C2=CC=C(Cl)C=C2)C(C)=C1CNCC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307943	1	49	-1.0	-51.76	423.31	10.37	-41.39
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CC(C)(C)N1C=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)C=N1	REAL300018307945	0	46	0.0	-75.25	375.09	8.91	-66.34
CC(C)(C)N1C=C(CNCC2=CC=CC(OCC(=O)[O-])=C2)C=N1	REAL300018307945	1	45	-1.0	-49.39	371.94	7.56	-41.83
CN(C1=CC=CC=C1C[NH2+]CC1=CC=CC(OCC(=O)[O-])=C1)C1CC[NH+](C)CC1	REAL300018307946	0	61	1.0	-117.72	456.90	11.98	-105.74
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=C(OCC(F)(F)F)C=C2)=C1	REAL300018307947	0	44	0.0	-79.62	383.26	9.78	-69.84
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=C(OCC[NH+]3CCCC3)C=C2)=C1	REAL300018307948	0	57	1.0	-109.45	444.12	12.07	-97.38
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC(Cl)=CC=C2OC(F)F)=C1	REAL300018307949	0	41	0.0	-77.00	366.96	9.25	-67.75
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O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=C(C3=CC=CC(Cl)=C3)S2)=C1	REAL300018307950	0	44	0.0	-78.02	396.91	12.38	-65.64
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CNN=C2C2=CC=C3OCOC3=C2)=C1	REAL300018307951	0	47	0.0	-87.90	394.83	7.62	-80.28
COC1=CC=CC(C2=NNC=C2C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)=C1	REAL300018307952	0	48	0.0	-79.16	397.78	8.26	-70.90
COC1=CC(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)=CC=C1OCC(F)(F)F	REAL300018307953	0	48	0.0	-85.05	412.50	9.67	-75.38
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CN=C(N3CCCC3)N=C2)=C1	REAL300018307954	0	47	0.0	-83.16	381.35	8.97	-74.19
O=C([O-])COC1=CC=CC(CNCC2=CN=C(N3CCCC3)N=C2)=C1	REAL300018307954	1	46	-1.0	-51.58	378.20	7.62	-43.96
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=C(OCC3=CC=NC=C3)C=C2)=C1	REAL300018307955	0	50	0.0	-80.04	418.48	10.60	-69.44
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=CC(OCC3=CC=CC=N3)=C2)=C1	REAL300018307956	0	50	0.0	-78.37	416.37	10.68	-67.69
C[NH+](C)CCOC1=CC=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300018307957	0	53	1.0	-110.11	420.57	10.77	-99.34
CC(C)C1=NN(C)C=C1C[NH2+]CC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307958	0	46	0.0	-77.63	377.54	8.74	-68.89
CC(C)C1=NN(C)C=C1CNCC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307958	1	45	-1.0	-50.41	374.39	7.37	-43.04
COCCOC1=CC=CC(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)=C1	REAL300018307959	0	48	0.0	-75.68	397.32	8.59	-67.09
COC1=CC=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)C=C1Cl	REAL300018307960	0	41	0.0	-81.39	357.86	8.94	-72.45
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC3=CC(Cl)=CC(Cl)=C3OC2)=C1	REAL300018307961	0	43	0.0	-82.79	391.23	10.65	-72.14
O=C([O-])COC1=CC=CC(CNCC2=CSC(C3=CC=CC=N3)=N2)=C1	REAL300018307962	0	41	-1.0	-60.25	369.44	6.66	-53.59
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CSC(C3=CC=CC=N3)=N2)=C1	REAL300018307962	1	42	0.0	-79.06	372.59	8.02	-71.04
O=C([O-])COC1=CC=CC(CNCC2=CC3=C(C=C2[N+](=O)[O-])OCCO3)=C1	REAL300018307963	0	44	-1.0	-51.58	375.37	7.64	-43.94
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC3=C(C=C2[N+](=O)[O-])OCCO3)=C1	REAL300018307963	1	45	0.0	-74.74	376.60	8.82	-65.92
CC(C)N1C2=CC=CC=C2N=C1CNCC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307964	0	48	-1.0	-58.26	390.56	9.32	-48.94
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]CC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307964	1	49	0.0	-82.66	393.72	10.67	-71.99
COC1=NC=C(Br)C=C1CNCC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307965	0	39	-1.0	-49.01	356.42	5.09	-43.92
COC1=NC=C(Br)C=C1C[NH2+]CC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307965	1	40	0.0	-73.64	359.42	6.48	-67.16
COC1=NC=CC=C1C[NH2+]CC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307966	0	40	0.0	-71.74	338.05	5.88	-65.86
COC1=NC=CC=C1CNCC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307966	1	39	-1.0	-49.36	335.20	4.49	-44.87
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=C(Br)C=N2)=C1	REAL300018307967	0	36	0.0	-78.18	328.63	7.87	-70.31
O=C([O-])COC1=CC=CC(CNCC2=CC=C(Br)C=N2)=C1	REAL300018307967	1	35	-1.0	-49.68	325.47	6.50	-43.18
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CN=C(N3CCOCC3)S2)=C1	REAL300018307968	0	46	0.0	-78.23	386.02	6.41	-71.82
O=C([O-])COC1=CC=CC(CNCC2=CN=C(N3CCOCC3)S2)=C1	REAL300018307968	1	45	-1.0	-51.50	382.87	5.05	-46.45
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=CC3=NC=CC=C23)=C1	REAL300018307969	0	42	0.0	-83.29	348.42	9.35	-73.94
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=CC(OCC(F)(F)F)=C2)=C1	REAL300018307970	0	44	0.0	-76.82	383.26	9.78	-67.04
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=CC3=C2OCCO3)=C1	REAL300018307971	0	43	0.0	-72.53	355.25	8.31	-64.22
O=C([O-])COC1=CC=CC(CNCC2=CC=CC3=C2OCCO3)=C1	REAL300018307971	1	42	-1.0	-51.09	352.23	6.94	-44.15
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC=CC3=C2OCCCO3)=C1	REAL300018307972	0	46	0.0	-73.53	373.95	9.08	-64.45
O=C([O-])COC1=CC=CC(CNCC2=CC=CC3=C2OCCCO3)=C1	REAL300018307972	1	45	-1.0	-51.43	370.97	7.70	-43.73
O=C([O-])COC1=CC=CC(C[NH2+]C2CC(C3=CC=CC(Cl)=C3)C2)=C1	REAL300018307973	0	44	0.0	-74.02	372.79	11.39	-62.63
O=C([O-])COC1=CC=CC(C[NH2+]C2CC(C3=CC=CC(Br)=C3)C2)=C1	REAL300018307974	0	44	0.0	-73.88	377.36	11.50	-62.38
O=C([O-])COC1=CC=CC(C[NH2+]C2CC(C3=CC=CC=C3Cl)C2)=C1	REAL300018307975	0	44	0.0	-72.84	368.81	11.31	-61.53
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CN=C(C3=CC=CC=C3)N=C2)=C1	REAL300018307976	0	45	0.0	-84.45	381.49	10.38	-74.07
O=C([O-])COC1=CC=CC(CNCC2=CN=C(C3=CC=CC=C3)N=C2)=C1	REAL300018307976	1	44	-1.0	-52.09	378.34	9.02	-43.07
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CN=C(N3CCOCC3)N=C2)=C1	REAL300018307977	0	48	0.0	-84.39	390.48	7.47	-76.92
O=C([O-])COC1=CC=CC(CNCC2=CN=C(N3CCOCC3)N=C2)=C1	REAL300018307977	1	47	-1.0	-51.65	387.33	6.12	-45.53
CCCN1C2=CC=CC=C2N=C1CNCC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307978	0	48	-1.0	-54.88	399.75	9.76	-45.12
CCCN1C2=CC=CC=C2N=C1C[NH2+]CC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307978	1	49	0.0	-82.82	402.89	11.12	-71.70
CCCOC1=CC=CC(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)=C1	REAL300018307979	0	47	0.0	-74.45	385.19	10.12	-64.33
C#CCCOC1=CC=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300018307980	0	46	0.0	-77.61	390.97	10.64	-66.97
O=C([O-])COC1=CC=CC(C[NH2+]CC2=CC(C3=CC=CC=C3)=CS2)=C1	REAL300018307981	0	44	0.0	-76.71	378.38	11.68	-65.03
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CC1=C2C=C(C[NH2+]CC3=CC=CC(OCC(=O)[O-])=C3)C=NC2=NN1	REAL300018307983	0	42	0.0	-92.58	355.40	7.62	-84.96
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CCC1=NC=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)S1	REAL300018307985	0	39	0.0	-75.82	340.52	7.81	-68.01
CCC1=NC=C(CNCC2=CC=CC(OCC(=O)[O-])=C2)S1	REAL300018307985	1	38	-1.0	-48.42	337.36	6.44	-41.98
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CN1C=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)C(C2=CC=CN=C2)=N1	REAL300018307987	0	46	0.0	-79.80	386.39	8.48	-71.32
CN1C=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)C(C2=CC=NC=C2)=N1	REAL300018307988	0	46	0.0	-84.22	386.68	8.52	-75.70
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CN(C)C1=NC=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)S1	REAL300018307990	0	41	0.0	-75.14	354.56	8.11	-67.03
CN(C)C1=NC=C(CNCC2=CC=CC(OCC(=O)[O-])=C2)S1	REAL300018307990	1	40	-1.0	-50.29	350.79	6.65	-43.64
CC(C)OC1=CC=CC(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)=C1	REAL300018307991	0	47	0.0	-77.50	381.61	9.94	-67.56
CN1C=C(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)C(C2=CC3=CC=CC=C3O2)=N1	REAL300018307992	0	50	0.0	-73.62	421.21	11.11	-62.51
CC1=CC=C(C2=NC(CNCC3=CC=CC(OCC(=O)[O-])=C3)=CS2)C=C1	REAL300018307993	0	45	-1.0	-51.60	395.43	9.20	-42.40
CC1=CC=C(C2=NC(C[NH2+]CC3=CC=CC(OCC(=O)[O-])=C3)=CS2)C=C1	REAL300018307993	1	46	0.0	-75.68	398.58	10.56	-65.12
CC(C)C1=NC(CNCC2=CC=CC(OCC(=O)[O-])=C2)=CS1	REAL300018307994	0	41	-1.0	-52.68	356.94	6.77	-45.91
CC(C)C1=NC(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)=CS1	REAL300018307994	1	42	0.0	-73.25	360.10	8.13	-65.12
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CCC1=NC(CNCC2=CC=CC(OCC(=O)[O-])=C2)=CS1	REAL300018307998	0	38	-1.0	-49.94	337.23	6.20	-43.74
CCC1=NC(C[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)=CS1	REAL300018307998	1	39	0.0	-73.30	340.38	7.57	-65.73
CC(CCC1=CC=CC(F)=C1)[NH2+]CC1=CC=CC(OCC(=O)[O-])=C1	REAL300018307999	0	46	0.0	-74.86	375.70	11.30	-63.56
CC1=CC=CC(CCC(C)[NH2+]CC2=CC=CC(OCC(=O)[O-])=C2)=C1	REAL300018308000	0	49	0.0	-71.95	390.70	11.90	-60.05
CC1=CC=C(CNC2=CC=C(C(=O)N3CCC(C(=O)[O-])CC3)C=C2)C=C1F	REAL300018320925	0	49	-1.0	-53.20	396.03	10.32	-42.88
CC(C)=CCCC(C)NC1=CC=C(C(=O)N2CCC(C(=O)[O-])CC2)C=C1	REAL300018320927	0	55	-1.0	-51.33	420.84	10.88	-40.45
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COC1=CC(C(=O)[O-])=CC(NC(CC2=CC=CC(Cl)=C2)CC(C)C)=C1OC	REAL300018325362	0	52	-1.0	-51.17	428.86	11.29	-39.88
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C3OC(C)(C)CC3=C2)=C1OC	REAL300018325363	0	48	-1.0	-49.20	392.37	8.32	-40.88
COC1=CC(C(=O)[O-])=CC(NCC2=CC(C)=NS2)=C1OC	REAL300018325364	0	36	-1.0	-47.70	321.51	5.49	-42.21
COC1=CC(C(=O)[O-])=CC(NCC2=COC(C3=CC=CC=C3)=N2)=C1OC	REAL300018325365	0	43	-1.0	-51.90	371.62	5.50	-46.40
COC1=CC(C(=O)[O-])=CC(NCC2=CSC(C3=CC=CS3)=N2)=C1OC	REAL300018325366	0	40	-1.0	-51.43	371.43	6.89	-44.54
COC1=CC(C(=O)[O-])=CC(NC(C)CC2=CSC=C2)=C1OC	REAL300018325367	0	40	-1.0	-50.18	344.07	7.60	-42.58
COC1=CC(C(=O)[O-])=CC(NCC2=NC(C)=CS2)=C1OC	REAL300018325368	0	36	-1.0	-49.53	321.54	4.80	-44.73
COC1=CC(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)=CC(C(F)(F)F)=C1	REAL300018325369	0	44	-1.0	-48.26	383.19	7.36	-40.90
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CN=C2C)=C1OC	REAL300018325370	0	39	-1.0	-48.83	327.34	5.78	-43.05
COC1=CC(C(=O)[O-])=CC(NC(C)CSC(C)(C)C)=C1OC	REAL300018325371	0	46	-1.0	-51.09	374.85	8.03	-43.06
COC1=CC(C(=O)[O-])=CC(NCC2=CN=C(N(C)C)N2C)=C1OC	REAL300018325372	0	45	-1.0	-49.84	368.00	6.46	-43.38
COC1=CC(C(=O)[O-])=CC(NCC2=NC(C3=CC=CC=C3)=CN2)=C1OC	REAL300018325373	0	44	-1.0	-52.84	373.88	7.35	-45.49
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(OCC(C)C)C=C2)=C1OC	REAL300018325374	0	50	-1.0	-48.47	407.91	8.79	-39.68
COCCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)C=C1	REAL300018325375	0	48	-1.0	-50.96	399.94	6.57	-44.39
COCC(CC(C)C)NC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325376	0	46	-1.0	-47.99	366.19	6.10	-41.89
CCC(CC1=CC=C(Cl)C=C1Cl)NC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325377	0	46	-1.0	-52.72	395.74	9.82	-42.90
COC1=CC(C(=O)[O-])=CC(NCC2CCCC(C)(C)C2)=C1OC	REAL300018325378	0	49	-1.0	-47.94	371.02	8.33	-39.61
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(OC(F)F)C(Cl)=C2)=C1OC	REAL300018325379	0	41	-1.0	-49.76	370.24	7.19	-42.57
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(N(C)C)C=C2C)=C1OC	REAL300018325380	0	48	-1.0	-49.55	383.17	8.16	-41.39
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C3CCCC3=C2)=C1OC	REAL300018325381	0	44	-1.0	-48.82	360.50	8.98	-39.84
COC1=CC(C(=O)[O-])=CC(NC(C)CC2=CC=CC=C2C)=C1OC	REAL300018325382	0	46	-1.0	-50.85	371.16	9.15	-41.70
COC1=CC(C(=O)[O-])=CC(NC(C)CC2=CC=CC(C)=C2)=C1OC	REAL300018325383	0	46	-1.0	-50.88	374.66	9.32	-41.56
COC1=CC2=C(C=C1CNC1=CC(C(=O)[O-])=CC(OC)=C1OC)OCO2	REAL300018325384	0	44	-1.0	-51.57	369.44	5.06	-46.51
COC1=CC(Cl)=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)C=C1OC	REAL300018325385	0	45	-1.0	-50.08	388.05	6.72	-43.36
COC1=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)SC=C1	REAL300018325386	0	38	-1.0	-51.96	335.07	5.47	-46.49
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC(OCC(C)C)=C2)=C1OC	REAL300018325387	0	50	-1.0	-50.03	407.92	8.79	-41.24
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(F)C3=CC=CC=C23)=C1OC	REAL300018325388	0	43	-1.0	-48.17	363.35	9.21	-38.96
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)C=C1CN1C=CC=N1	REAL300018325389	0	51	-1.0	-53.22	427.04	8.06	-45.16
COC1=CC(C(=O)[O-])=CC(NCCC2CCOCC2)=C1OC	REAL300018325390	0	44	-1.0	-48.90	348.38	5.62	-43.28
COC1=CC(C(=O)[O-])=CC(NCC2CCSCC2)=C1OC	REAL300018325391	0	41	-1.0	-48.19	336.79	7.18	-41.01
COC1=CC(C(=O)[O-])=CC(NCC2CCCCCC2)=C1OC	REAL300018325392	0	46	-1.0	-47.89	348.47	7.92	-39.97
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC3=C2OC(C)(C)C3)=C1OC	REAL300018325393	0	48	-1.0	-53.27	392.18	8.29	-44.98
COC1=CC(C(=O)[O-])=CC(NCC2=NC3=C(CCCC3)S2)=C1OC	REAL300018325394	0	43	-1.0	-50.10	363.48	6.81	-43.29
COC1=CC(C(=O)[O-])=CC(NCC2=CC=NC=C2Br)=C1OC	REAL300018325395	0	36	-1.0	-48.06	328.59	5.83	-42.23
COC1=CC(C(=O)[O-])=CC(NCC2=CC=NC=C2Cl)=C1OC	REAL300018325396	0	36	-1.0	-48.18	324.70	5.71	-42.47
COC1=CC(C(=O)[O-])=CC(NCC2=CC(F)=CC(Br)=C2)=C1OC	REAL300018325397	0	37	-1.0	-46.29	342.67	7.75	-38.54
COC1=CC(C(=O)[O-])=CC(NCC2=NN(C)C(C)=C2)=C1OC	REAL300018325398	0	40	-1.0	-52.60	337.32	5.23	-47.37
COC1=CC(C(=O)[O-])=CC(NC(C)CC2=CC=C(F)C=C2Cl)=C1OC	REAL300018325399	0	43	-1.0	-52.38	374.50	9.03	-43.35
CCC1=NC=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)C=N1	REAL300018325400	0	41	-1.0	-48.09	347.91	5.67	-42.42
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC(N3C=CC=N3)=C2)=C1OC	REAL300018325401	0	44	-1.0	-54.62	373.37	8.27	-46.35
CCN1C=NC=C1CNC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325402	0	40	-1.0	-50.20	333.47	7.16	-43.04
COC1=CC(C(=O)[O-])=CC(NCC2=CN=C(C)N2C)=C1OC	REAL300018325403	0	40	-1.0	-50.74	334.62	5.99	-44.75
COC1=CC(C(=O)[O-])=CC(NCC2=CC3=CC=NC=C3C=C2)=C1OC	REAL300018325404	0	42	-1.0	-49.73	355.96	7.55	-42.18
COC1=CC(C(=O)[O-])=CC(NCC2=CC(C)=C(Br)S2)=C1OC	REAL300018325405	0	37	-1.0	-46.49	346.45	7.49	-39.00
COC1=CC(C(=O)[O-])=CC(NCC2=CN=C3CCCN23)=C1OC	REAL300018325406	0	41	-1.0	-52.22	340.96	6.64	-45.58
COC1=CC(C(=O)[O-])=CC(NC2CCN(S(C)(=O)=O)CC2)=C1OC	REAL300018325407	0	45	-1.0	-57.31	370.69	3.06	-54.25
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(F)C=N2)=C1OC	REAL300018325408	0	36	-1.0	-48.47	316.34	5.31	-43.16
COC1=CC(C(=O)[O-])=CC(NCC2=C(C)N=CS2)=C1OC	REAL300018325409	0	36	-1.0	-48.32	319.26	4.82	-43.50
COC1=CC(F)=CC(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)=C1	REAL300018325410	0	41	-1.0	-48.37	350.87	6.44	-41.93
COC1=CC(C(=O)[O-])=CC(NC(C)CC2=CN=CC=N2)=C1OC	REAL300018325411	0	41	-1.0	-54.03	344.03	4.94	-49.09
COC1=CC(C(=O)[O-])=CC(NCC2=CN=C(C(C)(C)C)N=C2)=C1OC	REAL300018325412	0	47	-1.0	-48.05	386.58	7.04	-41.01
COC1=CC=CC=C1N1CCC(NC2=CC(C(=O)[O-])=CC(OC)=C2OC)CC1	REAL300018325413	0	53	-1.0	-50.83	412.79	7.15	-43.68
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C)C=C2Cl)=C1OC	REAL300018325414	0	40	-1.0	-49.80	350.77	8.15	-41.65
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C([N+](=O)[O-])C(Cl)=C2)=C1OC	REAL300018325415	0	39	-1.0	-48.55	355.63	8.11	-40.44
COC1=CC(C(=O)[O-])=CC(NCCC2=CC=CC(Cl)=C2)=C1OC	REAL300018325416	0	40	-1.0	-49.79	353.19	8.35	-41.44
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(OC3=CC=CN=C3)C(C)=C2)=C1OC	REAL300018325417	0	50	-1.0	-50.67	420.26	8.94	-41.73
COC1=CC(C(=O)[O-])=CC(NCC2=CN=C(C3=CC=C(C)C=C3)S2)=C1OC	REAL300018325418	0	46	-1.0	-49.31	401.38	8.79	-40.52
COC1=CC(C(=O)[O-])=CC(NCC2=CC(Cl)=CC3=CC=CN=C32)=C1OC	REAL300018325419	0	42	-1.0	-53.38	371.75	8.07	-45.31
COC1=CC(C(=O)[O-])=CC(NCC2=C(Cl)C=CC3=CC=CN=C32)=C1OC	REAL300018325420	0	42	-1.0	-56.87	368.70	8.00	-48.87
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(S(C)=O)C=C2)=C1OC	REAL300018325421	0	42	-1.0	-58.21	367.17	5.67	-52.54
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C([N+](=O)[O-])C=C2Cl)=C1OC	REAL300018325422	0	39	-1.0	-48.84	357.57	8.16	-40.68
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C3=C(F)C=CC=C3F)O2)=C1OC	REAL300018325423	0	44	-1.0	-53.38	389.69	9.13	-44.25
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C3=CC=C(F)C=C3C)O2)=C1OC	REAL300018325424	0	47	-1.0	-48.44	402.15	9.72	-38.72
CCC1=CC=C(C2=CC=C(CNC3=CC(C(=O)[O-])=CC(OC)=C3OC)O2)C=C1	REAL300018325425	0	50	-1.0	-49.80	418.09	10.41	-39.39
CCC1CC(NC2=CC(C(=O)[O-])=CC(OC)=C2OC)CCO1	REAL300018325426	0	44	-1.0	-47.99	348.89	5.84	-42.15
COC1=CC(C(=O)[O-])=CC(NC2CCOC(C(C)C)C2)=C1OC	REAL300018325427	0	47	-1.0	-47.87	365.79	6.36	-41.51
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C3CCCCC3=C2)=C1OC	REAL300018325428	0	47	-1.0	-48.65	377.66	9.56	-39.09
COC1=CC(C(=O)[O-])=CC(NC2CCC(C3CCCCC3)CC2)=C1OC	REAL300018325429	0	56	-1.0	-49.57	413.35	10.25	-39.32
COC1=CC(C(=O)[O-])=CC(NC(C)CC(C)CC(C)C)=C1OC	REAL300018325430	0	51	-1.0	-49.01	386.51	9.46	-39.55
COC1=CC(C(=O)[O-])=CC(NCC(C)C2=CC=C(C)C=C2)=C1OC	REAL300018325431	0	46	-1.0	-49.78	373.46	9.08	-40.70
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)C=C1C(C)(C)C	REAL300018325432	0	53	-1.0	-48.93	415.63	9.05	-39.88
COCC1=CC=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)O1	REAL300018325433	0	41	-1.0	-50.22	351.28	5.09	-45.13
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC(OC(C)(C)C)=C2)=C1OC	REAL300018325434	0	50	-1.0	-50.60	395.36	8.21	-42.39
COC1=CC(C(=O)[O-])=CC(NCC(C)C2CCCCC2)=C1OC	REAL300018325435	0	49	-1.0	-48.44	371.88	8.54	-39.90
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(S(N)(=O)=O)C=C2)=C1OC	REAL300018325436	0	42	-1.0	-53.55	369.14	2.03	-51.52
COC1=CC(C(=O)[O-])=CC(NC2CCC3=CC=CC(Cl)=C3C2)=C1OC	REAL300018325437	0	44	-1.0	-53.23	367.91	9.18	-44.05
CCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)C(C)=C1	REAL300018325438	0	47	-1.0	-48.71	383.43	8.02	-40.69
COC1=CC(C)=CC=C1CNC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325439	0	44	-1.0	-51.54	364.79	7.08	-44.46
COC1=CC(C(=O)[O-])=CC(NCC2=CC(Cl)=CC(Cl)=C2N)=C1OC	REAL300018325440	0	39	-1.0	-45.69	357.95	6.07	-39.62
COC1=CC(C(=O)[O-])=CC(NC2CCC(C3=CC=C(F)C=C3)C2)=C1OC	REAL300018325441	0	47	-1.0	-49.05	382.85	9.64	-39.41
COC1=CC(C(=O)[O-])=CC(NCC2=C(C)N=C(C)O2)=C1OC	REAL300018325442	0	39	-1.0	-49.10	332.99	3.21	-45.89
COCC1=CSC(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)=C1	REAL300018325443	0	41	-1.0	-49.20	360.48	5.89	-43.31
CCCC1=CC=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)S1	REAL300018325444	0	43	-1.0	-47.84	370.05	8.52	-39.32
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C)C=N2)=C1OC	REAL300018325445	0	39	-1.0	-50.50	331.37	5.88	-44.62
COC1=CC(C(=O)[O-])=CC(NCC2=NC=CN2C(C)C)=C1OC	REAL300018325446	0	43	-1.0	-50.30	355.81	6.85	-43.45
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC([N+](=O)[O-])=C2C)=C1OC	REAL300018325447	0	42	-1.0	-50.77	354.75	8.28	-42.49
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(Br)C(C)=C2)=C1OC	REAL300018325448	0	40	-1.0	-47.05	354.45	8.26	-38.79
COC1=CC(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)=CC=C1Cl	REAL300018325449	0	41	-1.0	-47.95	360.49	6.92	-41.03
COC1=CC(C(=O)[O-])=CC(NCC2=CSC(C)=C2)=C1OC	REAL300018325450	0	37	-1.0	-47.75	326.82	6.81	-40.94
COC1=CC(C(=O)[O-])=CC(NCC2=C3OC=CC3=CC=C2)=C1OC	REAL300018325451	0	40	-1.0	-52.68	342.30	7.39	-45.29
COC1=CC(C(=O)[O-])=CC(NCC2=NN(C3=CC=CC=C3)C=C2)=C1OC	REAL300018325452	0	44	-1.0	-53.31	373.85	8.18	-45.13
COC1=CC(C(=O)[O-])=CC(NCC2=CN=C(C(F)(F)F)S2)=C1OC	REAL300018325453	0	36	-1.0	-46.36	341.03	5.48	-40.88
CCC1=NN(C)C=C1CNC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325454	0	43	-1.0	-50.80	360.58	6.17	-44.63
COC1=CC(C(=O)[O-])=CC(NCC2=NN3CCCCC3=C2)=C1OC	REAL300018325455	0	44	-1.0	-52.43	359.56	6.39	-46.04
CCC1=CC=CC(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)=C1	REAL300018325456	0	43	-1.0	-48.35	357.85	8.50	-39.85
COC1=NC=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)S1	REAL300018325457	0	37	-1.0	-47.88	332.47	2.69	-45.19
COC1=CC(C(=O)[O-])=CC(NC2CC3=CC=C(Cl)C=C3C2)=C1OC	REAL300018325458	0	41	-1.0	-48.00	354.08	8.80	-39.20
COC1=CC(C(=O)[O-])=CC(NCC2=NC=CN=C2C)=C1OC	REAL300018325459	0	38	-1.0	-50.35	321.93	3.86	-46.49
COC1=CC(C(=O)[O-])=CC(NC2CCC3(CC3)CC2)=C1OC	REAL300018325460	0	44	-1.0	-49.30	347.32	7.94	-41.36
COC1=CC(C(=O)[O-])=CC(NCC2=CC3=C(C=N2)OCCO3)=C1OC	REAL300018325461	0	42	-1.0	-51.43	354.39	4.41	-47.02
COC1=CC(C(=O)[O-])=CC(NCC2=CN=C3C=CC(Cl)=CN23)=C1OC	REAL300018325462	0	40	-1.0	-49.30	358.52	8.00	-41.30
COC1=CC(C(=O)[O-])=CC(NC2C[C@@H]3CC[C@@H](C3)C2)=C1OC	REAL300018325463	0	44	-1.0	-50.04	320.27	8.58	-41.46
COC1=CC(C(=O)[O-])=CC(NCC2=CN=C3C(C)=CC=CN23)=C1OC	REAL300018325464	0	43	-1.0	-51.77	363.25	8.09	-43.68
CCN1N=CN=C1CNC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325465	0	39	-1.0	-47.90	332.93	6.17	-41.73
COC1=CC(C(=O)[O-])=CC(NCC2=CN=C(Cl)N2C)=C1OC	REAL300018325466	0	37	-1.0	-47.86	331.30	5.93	-41.93
COC1=CC(C(=O)[O-])=CC(NCC2=CN=C(Br)N2C)=C1OC	REAL300018325467	0	37	-1.0	-47.96	335.59	5.95	-42.01
COC1=CC(C(=O)[O-])=CC(NCC2=CN(C3=CC=C(F)C=C3)N=N2)=C1OC	REAL300018325468	0	43	-1.0	-52.02	374.28	6.96	-45.06
COC1=CC(C(=O)[O-])=CC(NCC2=CC(C(F)(F)F)=NN2)=C1OC	REAL300018325469	0	37	-1.0	-46.75	336.02	4.40	-42.35
COC1=CC(C(=O)[O-])=CC(NCC2=NC=C(C)N2C)=C1OC	REAL300018325470	0	40	-1.0	-50.85	335.27	5.89	-44.96
COC1=CC(C(=O)[O-])=CC(NCC2=CC3=C(F)C=CC=C3N2)=C1OC	REAL300018325471	0	41	-1.0	-50.17	353.35	7.07	-43.10
COC1=CC(C(=O)[O-])=CC(NCC2=CC3=CC=C(F)C=C3N2)=C1OC	REAL300018325472	0	41	-1.0	-47.57	353.25	7.06	-40.51
CCOC1=CC=CC(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)=N1	REAL300018325473	0	43	-1.0	-50.11	363.98	4.65	-45.46
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC(Cl)=C2C)=C1OC	REAL300018325474	0	40	-1.0	-47.70	346.14	8.21	-39.49
COC1=CC(C(=O)[O-])=CC(NCC2=CC3=CC=NC=C3S2)=C1OC	REAL300018325475	0	39	-1.0	-48.49	347.08	6.82	-41.67
COC1=CC(C(=O)[O-])=CC(NCC2=CN=C3C=CC=C(C)N23)=C1OC	REAL300018325476	0	43	-1.0	-51.62	354.91	7.98	-43.64
COC1=CC(C(=O)[O-])=CC(NC(C)CCC2=NNC3=CC=CC=C32)=C1OC	REAL300018325477	0	49	-1.0	-53.10	403.33	8.02	-45.08
C=CCCCCCC(C)NC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325478	0	49	-1.0	-49.19	393.62	9.32	-39.87
C=CCCCCC(C)NC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325479	0	46	-1.0	-48.91	372.12	8.54	-40.37
COC1=CC(C(=O)[O-])=CC(NCC2=CC(C)=CC(Cl)=C2)=C1OC	REAL300018325480	0	40	-1.0	-47.78	353.10	8.24	-39.54
COCC1=CC=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)C=C1	REAL300018325481	0	44	-1.0	-49.55	370.02	6.80	-42.75
COCC(CC(C)(C)C)NC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325482	0	49	-1.0	-47.93	378.48	7.08	-40.85
COC1=CC(C(=O)[O-])=CC(NCC2=CC3=CC=CC(F)=C3N=C2)=C1OC	REAL300018325483	0	42	-1.0	-52.07	362.38	7.51	-44.56
COC1=CC(C(=O)[O-])=CC(NCC2=CC3=CC=CN=C3C(C)=C2)=C1OC	REAL300018325484	0	45	-1.0	-50.81	376.19	8.27	-42.54
COC1=CC(C(=O)[O-])=CC(NC2CCCC(C(C)C)C2)=C1OC	REAL300018325485	0	49	-1.0	-49.22	371.65	8.37	-40.85
COC1=CC(C(=O)[O-])=CC(NCC2=C(C)N=NS2)=C1OC	REAL300018325486	0	35	-1.0	-47.04	314.10	4.23	-42.81
CCCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)C=C1C	REAL300018325487	0	50	-1.0	-48.60	407.89	8.84	-39.76
COC1=CC(C(=O)[O-])=CC(NCC2=NC=C(C)C(OC)=C2C)=C1OC	REAL300018325488	0	46	-1.0	-50.93	379.58	5.93	-45.00
COC1=CC2=CC=CC=C2C=C1CNC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325489	0	47	-1.0	-51.90	389.21	8.68	-43.22
CCC1CCCC(NC2=CC(C(=O)[O-])=CC(OC)=C2OC)C1	REAL300018325490	0	46	-1.0	-48.61	350.54	8.21	-40.40
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(S(C)(=O)=O)S2)=C1OC	REAL300018325491	0	40	-1.0	-54.48	368.05	3.74	-50.74
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC(F)=C2N)=C1OC	REAL300018325492	0	39	-1.0	-47.60	332.31	5.10	-42.50
COC1=CC(C(=O)[O-])=CC(NC2CC[N@H+](CC3=CC=CC=C3)C(C)C2)=C1OC	REAL300018325493	0	56	0.0	-69.42	405.28	10.64	-58.78
COC1=CC(C(=O)[O-])=CC(NC2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)=C1OC	REAL300018325493	1	56	0.0	-69.50	424.15	10.78	-58.72
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C(F)F)C=C2)=C1OC	REAL300018325494	0	40	-1.0	-48.54	347.14	7.94	-40.60
COC1=CC(C(=O)[O-])=CC(NCC2=CC3=CC(Cl)=CN=C3O2)=C1OC	REAL300018325495	0	39	-1.0	-49.38	354.37	5.03	-44.35
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC3=C2CCC3)=C1OC	REAL300018325496	0	44	-1.0	-49.04	359.28	8.91	-40.13
COC1=CC(C(=O)[O-])=CC(NCC2=NC(Cl)=CS2)=C1OC	REAL300018325497	0	33	-1.0	-48.98	316.72	4.63	-44.35
COC1=NSC(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)=C1	REAL300018325498	0	37	-1.0	-47.17	332.27	2.99	-44.18
COC1=CC(C(=O)[O-])=CC(NCC2=NC=CC3=CC=CC=C32)=C1OC	REAL300018325499	0	42	-1.0	-51.59	352.69	7.35	-44.24
COC1=CC(C(=O)[O-])=CC(NCC2=C(C)N(C)N=C2)=C1OC	REAL300018325500	0	40	-1.0	-51.20	336.46	5.29	-45.91
CCN(CC)C1=CC=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)C=C1F	REAL300018325501	0	51	-1.0	-48.35	415.42	8.24	-40.11
COC1=CC(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)=C(SC)C=C1OC	REAL300018325502	0	49	-1.0	-52.53	411.28	7.18	-45.35
COC1=CC(C(=O)[O-])=CC(NC2CCN(C3=CC=C(N(C)C)C=C3)CC2)=C1OC	REAL300018325503	0	57	-1.0	-51.12	435.37	7.93	-43.19
COC1=CC(C(=O)[O-])=CC(NC(C)CCC2=CC=CC=C2[N+](=O)[O-])=C1OC	REAL300018325504	0	48	-1.0	-53.38	392.26	9.86	-43.52
COC1=CC(C(=O)[O-])=CC(NC2CC3CCC(C3)C2)=C1OC	REAL300018325505	0	44	-1.0	-50.77	332.82	7.42	-43.35
COC1=CC(C(=O)[O-])=CC(NC2CC(C)CC(C3=CC=CC=C3)C2)=C1OC	REAL300018325506	0	53	-1.0	-49.48	409.47	10.99	-38.49
COC1=CC(C(=O)[O-])=CC(NCC2=CN=C(C3CC3)O2)=C1OC	REAL300018325507	0	40	-1.0	-48.85	343.68	4.37	-44.48
COC1=CC(C(=O)[O-])=CC(NC2CC(C(C)(C)C)C2)=C1OC	REAL300018325508	0	46	-1.0	-47.96	354.99	7.72	-40.24
COC1=CC(C(=O)[O-])=CC(NCC2=NC3=CC=C(F)C=C3S2)=C1OC	REAL300018325509	0	39	-1.0	-48.62	353.04	6.58	-42.04
COC1=CC(CNC2=C(OC)C(OC)=CC(C(=O)[O-])=C2)=CC2=CC=CC=C21	REAL300018325510	0	47	-1.0	-50.00	389.44	8.68	-41.32
CCOC1=CN=CC(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)=C1	REAL300018325511	0	43	-1.0	-49.02	361.24	5.48	-43.54
CCOC1=CC(F)=CC(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)=C1	REAL300018325512	0	44	-1.0	-48.18	372.73	7.36	-40.82
COC1=CC=C(C(C)CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)C=C1	REAL300018325513	0	47	-1.0	-50.70	381.53	7.69	-43.01
COC1=CC(C(=O)[O-])=CC(NCC2=CC(C3CC3)=NN2C)=C1OC	REAL300018325514	0	44	-1.0	-48.26	367.29	6.72	-41.54
COC1=CC(C(=O)[O-])=CC(NC2CC[N@@H+]3CCCC3C2)=C1OC	REAL300018325515	0	47	0.0	-65.28	354.15	7.74	-57.54
COC1=CC(C(=O)[O-])=CC(NC2CC[N@H+]3CCCC3C2)=C1OC	REAL300018325515	1	47	0.0	-63.41	357.63	7.62	-55.79
COC1=CC(C(=O)[O-])=CC(NC2CCC3(CCCCC3)CC2)=C1OC	REAL300018325516	0	53	-1.0	-49.29	384.40	9.13	-40.16
COC1=CC(C(=O)[O-])=CC(NC(C)C(C)C2=CC=CC=C2)=C1OC	REAL300018325517	0	46	-1.0	-50.27	369.50	8.98	-41.29
COC1=CC(C(=O)[O-])=CC(NC2CC3=C(C2)C2=CC=CC=C2N3)=C1OC	REAL300018325518	0	45	-1.0	-50.46	369.13	8.30	-42.16
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC3=C(OC)C=CC=C23)=C1OC	REAL300018325519	0	47	-1.0	-50.47	386.16	8.53	-41.94
COC1=CC(C(=O)[O-])=CC(NCC2=CC=NN2CC2CC2)=C1OC	REAL300018325520	0	44	-1.0	-53.11	364.00	7.03	-46.08
COC1=CC(C(=O)[O-])=CC(NC(C)CCC2=CC=CN=C2)=C1OC	REAL300018325521	0	45	-1.0	-51.25	371.07	7.65	-43.60
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC(C(C)C)=C2)=C1OC	REAL300018325522	0	46	-1.0	-48.45	375.18	8.99	-39.46
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(S(N)(=O)=O)O2)=C1OC	REAL300018325523	0	39	-1.0	-54.05	352.37	0.20	-53.85
COC1=CC(C(=O)[O-])=CC(NC2CC=C(C3=CC=C(F)C=C3)CC2)=C1OC	REAL300018325524	0	48	-1.0	-49.79	395.31	10.25	-39.54
COC1=CC(C(=O)[O-])=CC(NC2CCC3(CCOCC3)CC2)=C1OC	REAL300018325525	0	51	-1.0	-50.00	375.94	6.78	-43.22
COC1=CN=CC(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)=C1C	REAL300018325526	0	43	-1.0	-48.96	355.80	5.30	-43.66
CCC1=CNC(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)=N1	REAL300018325527	0	40	-1.0	-50.73	337.73	5.11	-45.62
COC1=CC(C(=O)[O-])=CC(NCCC2=CC=C(F)C=C2Cl)=C1OC	REAL300018325528	0	40	-1.0	-49.95	356.61	8.32	-41.63
COC1=CC(C(=O)[O-])=CC(NCC2=CC3=CN=CC=C3O2)=C1OC	REAL300018325529	0	39	-1.0	-49.09	337.57	5.85	-43.24
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C(F)(F)F)S2)=C1OC	REAL300018325530	0	37	-1.0	-46.57	345.82	7.36	-39.21
COC1=CC(C(=O)[O-])=CC(NCC2=CC3=C(C)C=CC=C3N2)=C1OC	REAL300018325531	0	44	-1.0	-48.64	367.80	7.64	-41.00
CCOC1CCC(NC2=CC(C(=O)[O-])=CC(OC)=C2OC)CC1	REAL300018325532	0	47	-1.0	-49.45	365.70	6.91	-42.54
COC1=CC(C(=O)[O-])=CC(NCC2=CSC(C(F)(F)F)=C2)=C1OC	REAL300018325533	0	37	-1.0	-47.41	345.57	7.20	-40.21
CCCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)C(C)=C1	REAL300018325534	0	50	-1.0	-48.48	404.92	8.81	-39.67
COC1=CC(C(=O)[O-])=CC(NCC2=NC(C)=C(C)N2)=C1OC	REAL300018325535	0	40	-1.0	-50.76	336.04	4.90	-45.86
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)C=C1OC1CC1	REAL300018325536	0	49	-1.0	-50.57	404.74	7.94	-42.63
COC1=CC(C(=O)[O-])=CC(NC2CCC3(CCCC3)CC2)=C1OC	REAL300018325537	0	50	-1.0	-49.50	373.77	8.79	-40.71
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C(F)F)N=C2)=C1OC	REAL300018325538	0	39	-1.0	-49.24	342.96	6.19	-43.05
COC1=CC(C(=O)[O-])=CC(NC2CCC3=CC=CC=C3CC2)=C1OC	REAL300018325539	0	47	-1.0	-49.52	368.01	9.21	-40.31
COC1=CC(C(=O)[O-])=CC(NCC2=NC=C(Br)S2)=C1OC	REAL300018325540	0	33	-1.0	-46.91	321.44	4.94	-41.97
CCC1(C)CCC(NC2=CC(C(=O)[O-])=CC(OC)=C2OC)CC1	REAL300018325541	0	49	-1.0	-49.46	363.95	8.02	-41.44
COC1=CC(C(=O)[O-])=CC(NC2CCCC3=CC=CC=C3C2)=C1OC	REAL300018325542	0	47	-1.0	-54.15	369.64	9.30	-44.85
COC1=CC(C(=O)[O-])=CC(NCC2=CN(C)N=C2C(F)F)=C1OC	REAL300018325543	0	40	-1.0	-54.33	351.35	5.65	-48.68
COC1=CC(C(=O)[O-])=CC(NC(C)C2CCCCCC2)=C1OC	REAL300018325544	0	49	-1.0	-48.87	364.22	8.56	-40.31
COC1=CC(C(=O)[O-])=CC(NC(C)C2=CC=C(C3=CC=CC=C3)C=N2)=C1OC	REAL300018325545	0	49	-1.0	-50.46	401.73	9.61	-40.85
CCC1(CC)CCC(NC2=CC(C(=O)[O-])=CC(OC)=C2OC)CC1	REAL300018325546	0	52	-1.0	-49.43	378.49	8.52	-40.91
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC3=C2CCOC3)=C1OC	REAL300018325547	0	45	-1.0	-49.40	364.75	6.98	-42.42
COC1=CC(C(=O)[O-])=CC(NCC2CC2C2=CC=C(F)C=C2)=C1OC	REAL300018325548	0	44	-1.0	-53.10	365.05	9.01	-44.09
COC1=CC(C(=O)[O-])=CC(NC(C)CC2=COC3=CC=CC=C23)=C1OC	REAL300018325549	0	46	-1.0	-54.81	383.16	8.94	-45.87
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC(S(N)(=O)=O)=C2)=C1OC	REAL300018325550	0	42	-1.0	-55.31	369.13	2.02	-53.29
CCCN1N=CC=C1CNC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325551	0	43	-1.0	-47.47	356.31	6.23	-41.24
COC1=CC(C(=O)[O-])=CC(NCC2=CC3=CC=C(C)C=C3N2)=C1OC	REAL300018325552	0	44	-1.0	-48.63	368.21	7.65	-40.98
COC1=CC(C(=O)[O-])=CC(NCC2=C3CCCN3N=C2)=C1OC	REAL300018325553	0	41	-1.0	-51.77	341.43	5.66	-46.11
COC1=CC(C(=O)[O-])=CC(NCC2=NN3CCCC3=C2)=C1OC	REAL300018325554	0	41	-1.0	-53.77	341.49	5.57	-48.20
COC1=CC(C(=O)[O-])=CC(NCC2=NC=C(C(F)(F)F)S2)=C1OC	REAL300018325555	0	36	-1.0	-46.66	340.60	5.38	-41.28
COC1=CC(C(=O)[O-])=CC(NC2CCCCC(C3=CC=CC=C3)C2)=C1OC	REAL300018325556	0	53	-1.0	-50.00	404.28	10.52	-39.48
COC1=CC(C(=O)[O-])=CC(NC2CCC(C(C)C)C2)=C1OC	REAL300018325557	0	46	-1.0	-48.46	357.60	7.98	-40.48
COC1=CC(C(=O)[O-])=CC(NCC2=CC3=CC=CN=C3O2)=C1OC	REAL300018325558	0	39	-1.0	-52.96	337.61	4.54	-48.42
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C3=CC(C)=CC(C)=C3)C=C2)=C1OC	REAL300018325559	0	53	-1.0	-49.58	431.98	11.81	-37.77
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(N3C=NC=N3)C(C)=C2)=C1OC	REAL300018325560	0	46	-1.0	-51.74	389.26	10.61	-41.13
COC1=CC(C(=O)[O-])=CC(NC2CCCC(C)CC2)=C1OC	REAL300018325561	0	46	-1.0	-49.88	347.32	7.67	-42.21
CCC1CCCC(NC2=CC(C(=O)[O-])=CC(OC)=C2OC)CC1	REAL300018325562	0	49	-1.0	-50.08	366.63	8.33	-41.75
COC1=CC(C(=O)[O-])=CC(NC2CCCC(C)(C)CC2)=C1OC	REAL300018325563	0	49	-1.0	-49.34	363.86	8.00	-41.34
COC1=CC(C(=O)[O-])=CC(NC2CCCC(C(C)(C)C)CC2)=C1OC	REAL300018325564	0	55	-1.0	-50.33	396.41	9.14	-41.19
COC1=CC(C(=O)[O-])=CC(NC2CC[N@H+](C)C(C)C2)=C1OC	REAL300018325565	0	46	0.0	-65.17	344.21	6.60	-58.57
COC1=CC(C(=O)[O-])=CC(NC2CC[N@@H+](C)C(C)C2)=C1OC	REAL300018325565	1	46	0.0	-65.14	344.14	6.59	-58.55
COC1=CC(C(=O)[O-])=CC(NCC2=CC3=CC(F)=CC=C3O2)=C1OC	REAL300018325566	0	40	-1.0	-47.94	349.25	7.65	-40.29
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(OCC(F)F)C=C2)=C1OC	REAL300018325567	0	44	-1.0	-52.68	379.32	7.62	-45.06
COC1=CC(C(=O)[O-])=CC(NCC2=CC3=C(C=C2OC(F)F)OCO3)=C1OC	REAL300018325568	0	44	-1.0	-51.44	379.18	5.35	-46.09
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)C(Br)=C1	REAL300018325569	0	41	-1.0	-50.05	362.90	6.86	-43.19
COCC1=CC=CC(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)=C1	REAL300018325570	0	44	-1.0	-49.37	370.02	6.79	-42.58
COC1=CC(C(=O)[O-])=CC(NCC2=CSC(CN(C)C)=N2)=C1OC	REAL300018325571	0	44	-1.0	-49.71	377.51	3.74	-45.97
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(SC3=CC=CC=C3)C=C2)=C1OC	REAL300018325572	0	48	-1.0	-48.54	415.56	11.17	-37.37
CCC(CC1=CC=C(OC)C(OC)=C1)NC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325573	0	54	-1.0	-55.48	425.08	8.23	-47.25
COC1=CC(C(=O)[O-])=CC(NCCC2=CC=C(C)C=C2)=C1OC	REAL300018325574	0	43	-1.0	-49.88	357.86	8.52	-41.36
COC1=CC(C)=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)C=C1OC	REAL300018325575	0	48	-1.0	-50.39	390.79	6.98	-43.41
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC=C2C2CC2)=C1OC	REAL300018325576	0	44	-1.0	-49.13	360.34	9.11	-40.02
COC1=CC(C(=O)[O-])=CC(NCC2=CC(Br)=C(C)S2)=C1OC	REAL300018325577	0	37	-1.0	-47.10	346.51	7.51	-39.59
COC1=CC(C(=O)[O-])=CC(NCCC2=CC=C(F)C=C2F)=C1OC	REAL300018325578	0	40	-1.0	-50.60	348.33	7.95	-42.65
COC1=CC(C(=O)[O-])=CC(NCCC2=CC(C)=CC(C)=C2)=C1OC	REAL300018325579	0	46	-1.0	-50.17	379.27	9.16	-41.01
COC1=CC=C(CC(C)NC2=C(OC)C(OC)=CC(C(=O)[O-])=C2)C(C)=C1OC	REAL300018325580	0	54	-1.0	-56.65	430.26	8.42	-48.23
COC1=CC=C(N2C=C(CNC3=CC(C(=O)[O-])=CC(OC)=C3OC)C=N2)C=C1	REAL300018325581	0	48	-1.0	-51.75	403.28	7.57	-44.18
COC1=CC(C(=O)[O-])=CC(NC(C)CCC2=CSC=C2)=C1OC	REAL300018325582	0	43	-1.0	-48.88	366.22	8.36	-40.52
COCCC1=CC=C(OCC(C)NC2=CC(C(=O)[O-])=CC(OC)=C2OC)C=C1	REAL300018325583	0	54	-1.0	-49.40	438.89	7.97	-41.43
COC1=CC(C(=O)[O-])=CC(NC2CCCC(C3=CC=C(Cl)C=C3)C2)=C1OC	REAL300018325584	0	50	-1.0	-49.28	409.87	10.62	-38.66
COC1=CC(C(=O)[O-])=CC(NCC2=CC(C3=CC=CC=N3)=NN2)=C1OC	REAL300018325585	0	43	-1.0	-51.48	371.14	5.30	-46.18
COC1=CC(C(=O)[O-])=CC(NC(C)CC2=CN(C)N=C2)=C1OC	REAL300018325586	0	43	-1.0	-53.30	358.00	6.38	-46.92
COC1=CC(C(=O)[O-])=CC(NCC2=CN=C3C(=C2)C=NN3C)=C1OC	REAL300018325587	0	42	-1.0	-51.08	359.26	6.20	-44.88
COC1=CC(C(=O)[O-])=CC(NC(C)CCC2=CC=C(F)C=C2F)=C1OC	REAL300018325588	0	46	-1.0	-51.41	388.10	9.53	-41.88
CCC(CC1=CC=C(C(F)(F)F)C=C1)NC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325589	0	49	-1.0	-52.19	403.10	10.01	-42.18
COCC(CC1CCOCC1)NC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325590	0	51	-1.0	-48.43	387.90	5.91	-42.52
COC1=CC(C(=O)[O-])=CC(NCCCC2=CN(C)N=C2)=C1OC	REAL300018325591	0	43	-1.0	-51.96	360.77	6.40	-45.56
COC1=CC(C(=O)[O-])=CC(NCC2=CN=C(N3CCN(C)CC3)N=C2)=C1OC	REAL300018325592	0	52	-1.0	-49.10	418.33	5.36	-43.74
COC1=CC(C(=O)[O-])=CC(NCC2=CN=C(N3CC[NH+](C)CC3)N=C2)=C1OC	REAL300018325592	1	53	0.0	-75.10	421.22	7.73	-67.37
COC1=CC(C(=O)[O-])=CC(NC2CC=C(C3=CC=C(Cl)C=C3)CC2)=C1OC	REAL300018325593	0	48	-1.0	-49.44	405.63	10.71	-38.73
COC1=CC(C(=O)[O-])=CC(NCC2=C(C3CC3)N(C3=CC=CC=C3)N=N2)=C1OC	REAL300018325594	0	50	-1.0	-53.10	418.35	8.73	-44.37
COC1=CC(C(=O)[O-])=CC(NCC2=NC3=C(CC(C)CC3)S2)=C1OC	REAL300018325595	0	46	-1.0	-49.70	384.28	7.42	-42.28
CCC1=CN=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)S1	REAL300018325596	0	39	-1.0	-49.29	343.14	5.78	-43.51
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(F)N=C2)=C1OC	REAL300018325597	0	36	-1.0	-48.24	316.22	5.23	-43.01
COC1=CC(C(=O)[O-])=CC(NC2CCC3COCCC3C2)=C1OC	REAL300018325598	0	48	-1.0	-48.92	364.10	6.88	-42.04
COC1=CC(C(=O)[O-])=CC(NC2CC3(C2)COC(C)(C)C3)=C1OC	REAL300018325599	0	48	-1.0	-49.67	378.50	6.73	-42.94
COC1=CC(C(=O)[O-])=CC(NC2CC3(C2)COC(C)C3)=C1OC	REAL300018325600	0	45	-1.0	-50.68	358.10	6.07	-44.61
COC1=CC(C(=O)[O-])=CC(NC2CCOC3=CC=CC=C3C2)=C1OC	REAL300018325601	0	45	-1.0	-49.52	362.32	7.52	-42.00
COC1=CC(C(=O)[O-])=CC(NC2CCCC3=C(C=CS3)C2)=C1OC	REAL300018325602	0	44	-1.0	-52.71	361.85	8.44	-44.27
COC1=CC(C(=O)[O-])=CC(NCC2=C3C(=CC=C2)N=CN3C)=C1OC	REAL300018325603	0	43	-1.0	-50.40	355.44	8.51	-41.89
COC1=CC=C(C)C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)=C1	REAL300018325604	0	44	-1.0	-49.88	361.58	7.08	-42.80
COC1=CC(C(=O)[O-])=CC(NCC2=NOC(C3CCC3)=C2)=C1OC	REAL300018325605	0	43	-1.0	-49.22	360.11	7.30	-41.92
COC1=CC(C(=O)[O-])=CC(NCC2=NOC(C3(C)CC3)=C2)=C1OC	REAL300018325606	0	43	-1.0	-49.19	362.52	7.20	-41.99
CCC1=CC=CC=C1CNC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325607	0	43	-1.0	-48.57	350.84	8.46	-40.11
COC1=CC(C(=O)[O-])=CC(NCC2=CC(C)=CC(F)=C2)=C1OC	REAL300018325608	0	40	-1.0	-48.17	342.78	7.81	-40.36
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C)C(C)=C2C)=C1OC	REAL300018325609	0	46	-1.0	-48.83	366.81	8.89	-39.94
COC1=CC(C(=O)[O-])=CC(NCC2=CN=C3CCCCCN23)=C1OC	REAL300018325610	0	47	-1.0	-50.09	371.03	7.46	-42.63
COC1=CC=C2SC(CNC3=CC(C(=O)[O-])=CC(OC)=C3OC)=CC2=C1	REAL300018325611	0	44	-1.0	-49.86	381.89	7.89	-41.97
COC1=CC(C(=O)[O-])=CC(NCC2=CC(C3=CC=CC=C3)=NO2)=C1OC	REAL300018325612	0	43	-1.0	-49.17	369.92	8.23	-40.94
CCN1CCC2=CC(CNC3=CC(C(=O)[O-])=CC(OC)=C3OC)=CC=C21	REAL300018325613	0	49	-1.0	-48.88	391.86	7.57	-41.31
COC1=CC(C(=O)[O-])=CC(NC2CCC3(COC(C)(C)C3)CC2)=C1OC	REAL300018325614	0	54	-1.0	-51.02	401.68	7.53	-43.49
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(SC)C(Cl)=C2)=C1OC	REAL300018325615	0	41	-1.0	-48.53	370.18	8.54	-39.99
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C3CC3)C(C)=C2)=C1OC	REAL300018325616	0	47	-1.0	-48.57	381.38	9.70	-38.87
COC1=CC=CC2=C1CCCC(NC1=CC(C(=O)[O-])=CC(OC)=C1OC)C2	REAL300018325617	0	51	-1.0	-53.38	397.14	8.66	-44.72
CCOC1=CC(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)=CC=N1	REAL300018325618	0	43	-1.0	-49.20	363.90	4.72	-44.48
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C)C(C3CC3)=C2)=C1OC	REAL300018325619	0	47	-1.0	-48.81	381.39	9.70	-39.11
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(N3C=CC(C)=N3)C=C2C)=C1OC	REAL300018325620	0	50	-1.0	-52.27	412.40	9.56	-42.71
COC1=CC(C(=O)[O-])=CC(NC2CC(C3CCC3)C2)=C1OC	REAL300018325621	0	44	-1.0	-48.33	351.10	8.17	-40.16
COC1=CC(C(=O)[O-])=CC(NCC2=CN=C(C3CCOCC3)O2)=C1OC	REAL300018325622	0	47	-1.0	-49.12	387.24	3.53	-45.59
COC1=CC(C(=O)[O-])=CC(NCC2=NOC(C3CC3)=C2)=C1OC	REAL300018325623	0	40	-1.0	-49.46	343.54	6.78	-42.68
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C3OC(C)C(C)C3=C2)=C1OC	REAL300018325624	0	48	-1.0	-49.25	388.35	8.16	-41.09
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C)C(OC(F)F)=C2)=C1OC	REAL300018325625	0	44	-1.0	-52.64	374.29	7.40	-45.24
COC1=CC(C(=O)[O-])=CC(NCC2=CC(C(C)C)=CC=C2O)=C1OC	REAL300018325626	0	47	-1.0	-50.79	385.22	6.17	-44.62
COC1=CC(C(=O)[O-])=CC(NCC2=C(C)C(C(F)(F)F)=NN2)=C1OC	REAL300018325627	0	40	-1.0	-46.40	352.42	4.90	-41.50
COC1=CC(C(=O)[O-])=CC(NC2CCC3(CCC3)CC2)=C1OC	REAL300018325628	0	47	-1.0	-49.39	359.76	8.27	-41.12
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C)C(O)=C2)=C1OC	REAL300018325629	0	41	-1.0	-49.81	346.05	4.97	-44.84
COC1=CC(C(=O)[O-])=CC(NCC2=NC(C3CC3)=CS2)=C1OC	REAL300018325630	0	40	-1.0	-49.69	350.59	6.27	-43.42
COC1=CC(C(=O)[O-])=CC(NCC2=CN(CC3CC3)N=N2)=C1OC	REAL300018325631	0	43	-1.0	-53.18	364.49	5.96	-47.22
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C3CCOC3=C2)=C1OC	REAL300018325632	0	42	-1.0	-50.80	350.81	6.91	-43.89
COC1=CC(C(=O)[O-])=CC(NCC2=NC3=C(CCCC3)N2)=C1OC	REAL300018325633	0	44	-1.0	-50.79	357.91	6.12	-44.67
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C3COCCC3=C2)=C1OC	REAL300018325634	0	45	-1.0	-49.49	368.69	7.16	-42.33
COC1=CC(C(=O)[O-])=CC(NCC2=CN=CC(C3=CC=CN=C3)=C2)=C1OC	REAL300018325635	0	45	-1.0	-51.61	379.24	6.92	-44.69
COC1=CC(C(=O)[O-])=CC(NC2CC(COCC3=CC=CC=C3)C2)=C1OC	REAL300018325636	0	51	-1.0	-51.42	417.33	9.19	-42.23
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC(SC)=C2)=C1OC	REAL300018325637	0	41	-1.0	-50.04	355.17	8.08	-41.96
COC1=CC(C(=O)[O-])=CC(NC2CCC3=CC(Cl)=CC=C3C2)=C1OC	REAL300018325638	0	44	-1.0	-49.90	371.05	9.30	-40.60
COC1=CC(C(=O)[O-])=CC(NC2CC3C(C2)C3(C)C)=C1OC	REAL300018325639	0	44	-1.0	-48.01	344.19	7.82	-40.19
CCN1C=CC(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)=N1	REAL300018325640	0	40	-1.0	-52.58	339.36	5.63	-46.95
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(CC3CC3)S2)=C1OC	REAL300018325641	0	44	-1.0	-47.87	380.16	9.31	-38.56
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(OC3CC3)C=C2)=C1OC	REAL300018325642	0	45	-1.0	-49.23	375.50	8.04	-41.19
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(OC(F)(F)F)C=C2F)=C1OC	REAL300018325643	0	41	-1.0	-47.97	366.51	6.88	-41.09
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(N3C=CN=C3C)C=C2C)=C1OC	REAL300018325644	0	50	-1.0	-50.13	411.82	10.25	-39.88
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(N3C=NC(C)=C3C)C=C2)=C1OC	REAL300018325645	0	50	-1.0	-50.80	412.70	10.68	-40.12
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C3CC3)C(C3CC3)=C2)=C1OC	REAL300018325646	0	51	-1.0	-48.63	409.91	11.10	-37.53
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(CC[NH+](C)C)C=C2)=C1OC	REAL300018325647	0	52	0.0	-76.58	415.80	9.82	-66.76
COC1=CC(C(=O)[O-])=CC(NCC2=C(C)C3=CC(F)=CC=C3O2)=C1OC	REAL300018325648	0	43	-1.0	-47.96	368.79	8.26	-39.70
COC1=CC(C(=O)[O-])=CC(NC(C)CC2=CC=C(Cl)C=C2F)=C1OC	REAL300018325649	0	43	-1.0	-52.72	376.69	9.17	-43.55
COC1=CC(C(=O)[O-])=CC(NCC2=CC(C3=CC=CC=C3)=NN2C)=C1OC	REAL300018325650	0	47	-1.0	-49.61	395.03	8.18	-41.43
CCCN1C=CC(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)=N1	REAL300018325651	0	43	-1.0	-52.43	360.86	6.39	-46.04
COC1=CC(C(=O)[O-])=CC(NCC2=NN(C(C)C)C=C2)=C1OC	REAL300018325652	0	43	-1.0	-52.04	358.05	6.16	-45.88
COC1=CC(C(=O)[O-])=CC(NCC2=CN=CC(C(C)(C)C)=C2)=C1OC	REAL300018325653	0	48	-1.0	-48.27	386.36	7.57	-40.70
COC1=CC(C(=O)[O-])=CC(NCC2=NN(CC(F)(F)F)C=C2)=C1OC	REAL300018325654	0	40	-1.0	-55.71	357.24	6.13	-49.58
COC1=CC(C(=O)[O-])=CC(NCC2=NC3=C(CCCC3)N2C)=C1OC	REAL300018325655	0	47	-1.0	-51.68	378.54	7.72	-43.96
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC(C)=N2)=C1OC	REAL300018325656	0	39	-1.0	-51.03	331.52	5.85	-45.18
COC1=CC(C(=O)[O-])=CC(NCC2=CC3=CC=CC=C3C=N2)=C1OC	REAL300018325657	0	42	-1.0	-52.27	356.11	7.49	-44.78
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C)C(OC)=N2)=C1OC	REAL300018325658	0	43	-1.0	-50.29	362.25	4.44	-45.85
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC(C(F)F)=C2F)=C1OC	REAL300018325659	0	40	-1.0	-56.54	353.55	8.01	-48.53
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC3=C2COCC3)=C1OC	REAL300018325660	0	45	-1.0	-50.29	364.77	7.01	-43.28
CCOC1=CC=C(Cl)C=C1CNC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325661	0	44	-1.0	-50.36	381.97	7.85	-42.51
COC1=CC(C(=O)[O-])=CC(NCC2=CC3=C(CCCC3)O2)=C1OC	REAL300018325662	0	44	-1.0	-49.00	359.24	7.90	-41.10
CCC(C)N1N=CC=C1CNC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325663	0	46	-1.0	-47.47	376.29	6.83	-40.64
COC1=CC(C(=O)[O-])=CC(NCC2=CN(C3CCCCC3)N=C2)=C1OC	REAL300018325664	0	50	-1.0	-49.32	399.61	8.11	-41.21
COC1=CC(C(=O)[O-])=CC(NC2CC3CCCCC3C2)=C1OC	REAL300018325665	0	47	-1.0	-48.76	360.37	8.49	-40.27
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC(C(C)(C)C)=C2OC)=C1OC	REAL300018325666	0	53	-1.0	-49.92	406.92	9.45	-40.47
COC1=CC(C(=O)[O-])=CC(NCC2=NC(Br)=CN2C)=C1OC	REAL300018325667	0	37	-1.0	-51.26	336.32	5.89	-45.37
COC1=CC(C)=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)C=N1	REAL300018325668	0	43	-1.0	-48.19	359.57	4.46	-43.73
COC1=CC(C(=O)[O-])=CC(NCC2=NC3=CC=CC=C3S2)=C1OC	REAL300018325669	0	39	-1.0	-51.50	346.62	6.52	-44.98
COC1=CC=CC(C2CC(NC3=CC(C(=O)[O-])=CC(OC)=C3OC)C2)=C1	REAL300018325670	0	48	-1.0	-50.00	387.52	8.27	-41.73
COC1=CC(C(=O)[O-])=CC(NC2CC(C3=NC(C)=NO3)C2)=C1OC	REAL300018325671	0	42	-1.0	-50.11	353.48	4.67	-45.44
COC1=CC(C(=O)[O-])=CC(NC2CC(C3CCOCC3)C2)=C1OC	REAL300018325672	0	48	-1.0	-49.53	375.72	6.91	-42.62
CCCN1C=NC=C1CNC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325673	0	43	-1.0	-49.61	357.04	7.97	-41.64
COC1=CC(C(=O)[O-])=CC(NCC=CC2=CC=C3OCOC3=C2)=C1OC	REAL300018325674	0	44	-1.0	-51.64	372.06	7.02	-44.62
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(CC3CCC3)C=C2)=C1OC	REAL300018325675	0	50	-1.0	-48.30	406.07	10.59	-37.71
COC1=CC=C(CC(C)NC2=CC(C(=O)[O-])=CC(OC)=C2OC)C(C)=C1	REAL300018325676	0	50	-1.0	-52.87	399.46	8.39	-44.48
CCC1=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)C=NN1CC	REAL300018325677	0	46	-1.0	-50.21	377.71	6.96	-43.25
COC1=CC(C(=O)[O-])=CC(NCC2=C(C)OC=C2C(F)(F)F)=C1OC	REAL300018325678	0	40	-1.0	-50.45	355.65	6.82	-43.63
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC(C(C)(F)F)=C2)=C1OC	REAL300018325679	0	43	-1.0	-49.25	368.17	8.59	-40.66
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C3=CSC=C3)N=C2)=C1OC	REAL300018325680	0	43	-1.0	-50.05	377.89	7.85	-42.20
COC1=CC=C(CCC(C)NC2=CC(C(=O)[O-])=CC(OC)=C2OC)C(C)=C1	REAL300018325681	0	53	-1.0	-50.75	421.11	9.21	-41.54
COC1=CC(C(=O)[O-])=CC(NC2CC3CCCCCC3C2)=C1OC	REAL300018325682	0	50	-1.0	-48.62	375.60	9.03	-39.59
COC1=CC(C(=O)[O-])=CC(NC2CCC(C)C3=CC=CC=C3C2)=C1OC	REAL300018325683	0	50	-1.0	-54.00	385.66	9.72	-44.28
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C3=CSC=C3)C=C2)=C1OC	REAL300018325684	0	44	-1.0	-48.95	380.53	9.50	-39.45
CCOC1=CC(CCC(C)NC2=CC(C(=O)[O-])=CC(OC)=C2OC)=CC=C1O	REAL300018325685	0	54	-1.0	-51.81	438.34	7.48	-44.33
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC3=CC(Cl)=CC=C32)=C1OC	REAL300018325686	0	43	-1.0	-49.02	374.49	9.68	-39.34
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC(SC(F)(F)F)=C2)=C1OC	REAL300018325687	0	41	-1.0	-47.21	371.36	8.53	-38.68
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C3CCOCC3=C2)=C1OC	REAL300018325688	0	45	-1.0	-49.55	368.60	7.14	-42.41
COC1=CC(C(=O)[O-])=CC(NCC2=C(C)C3=CC=C(F)C=C3S2)=C1OC	REAL300018325689	0	43	-1.0	-48.16	376.37	9.17	-38.99
COC1=CC(C(=O)[O-])=CC(NCC2=CC(C3=CC=NC=C3)=NN2)=C1OC	REAL300018325690	0	43	-1.0	-49.20	369.58	5.23	-43.97
COC1=CC(C(=O)[O-])=CC(NCC=CC2=CC=NC=C2)=C1OC	REAL300018325691	0	40	-1.0	-49.91	341.02	6.60	-43.31
CCC1=CC=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)N=C1	REAL300018325692	0	42	-1.0	-50.22	352.85	6.64	-43.58
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)C=C1OCCO	REAL300018325693	0	49	-1.0	-53.53	406.93	4.11	-49.42
COC1=CC(C(=O)[O-])=CC(NCC2=CC3=CN=CC=C3C=C2)=C1OC	REAL300018325694	0	42	-1.0	-49.69	355.95	7.55	-42.14
COC1=CC(C(=O)[O-])=CC(NCC2=C3OC(C)=CC3=CC=C2)=C1OC	REAL300018325695	0	43	-1.0	-53.16	364.20	8.22	-44.94
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C(F)(F)F)C=C2F)=C1OC	REAL300018325696	0	40	-1.0	-48.68	359.27	8.10	-40.58
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(OC(C)C)C(F)=C2)=C1OC	REAL300018325697	0	47	-1.0	-49.54	390.48	8.00	-41.54
COC1=CC(C(=O)[O-])=CC(NCC2=CC(C)=NN2C2CCCC2)=C1OC	REAL300018325698	0	50	-1.0	-47.75	403.04	8.14	-39.61
COC1=CC(C(=O)[O-])=CC(NCC2=CC=NN2CC(F)F)=C1OC	REAL300018325699	0	40	-1.0	-48.92	337.74	6.03	-42.89
COC1=CC(C(=O)[O-])=CC(NCC2=CC3=C[NH+]=CC=C3N2)=C1OC	REAL300018325700	0	41	0.0	-68.43	345.01	5.71	-62.72
COC1=CC(C(=O)[O-])=CC(NCC2=CN(C3=CC=CC(F)=C3)N=C2)=C1OC	REAL300018325701	0	44	-1.0	-51.72	380.20	8.34	-43.38
COC1=CC(C(=O)[O-])=CC(NCC2=NN(C3CCC3)C=C2)=C1OC	REAL300018325702	0	44	-1.0	-52.00	361.07	6.63	-45.37
COC1=CC(C(=O)[O-])=CC(NCC2=NN(CC(F)F)C=C2)=C1OC	REAL300018325703	0	40	-1.0	-54.99	351.21	5.95	-49.04
COC1=CC(C(=O)[O-])=CC(NCC2=NN(C3CC3(F)F)C=C2)=C1OC	REAL300018325704	0	41	-1.0	-55.57	360.87	6.50	-49.07
COC1=CC(C(=O)[O-])=CC(NCC2=NC(C)=CN2C)=C1OC	REAL300018325705	0	40	-1.0	-52.04	337.39	6.02	-46.02
COC1=CC(C(=O)[O-])=CC(NC2CC3CCCC(C3)C2)=C1OC	REAL300018325706	0	47	-1.0	-50.94	349.97	8.00	-42.94
COC1=CC(C(=O)[O-])=CC(NCC2=NN(C3CCCC3)C=C2)=C1OC	REAL300018325707	0	47	-1.0	-51.34	379.21	7.33	-44.01
COC1=CC(C(=O)[O-])=CC(NCC2=C3OC=CC3=C(F)C=C2)=C1OC	REAL300018325708	0	40	-1.0	-50.93	348.73	7.46	-43.47
COC1=CC(C(=O)[O-])=CC(NCC2=C3OC=CC3=CC(Cl)=C2)=C1OC	REAL300018325709	0	40	-1.0	-50.49	359.03	7.90	-42.59
COC1=CC(C(=O)[O-])=CC(NCC=CC2=CC=CC=C2)=C1OC	REAL300018325710	0	41	-1.0	-48.87	346.00	8.37	-40.50
COC1=CC=C2SC(CNC3=CC(C(=O)[O-])=CC(OC)=C3OC)=NC2=C1	REAL300018325711	0	43	-1.0	-52.62	376.15	5.79	-46.83
COC1=CC(C(=O)[O-])=CC(NCC2=NN(C)C(C3=CC=CO3)=C2)=C1OC	REAL300018325712	0	44	-1.0	-52.19	376.59	6.38	-45.81
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C3CCCCC3)C=C2)=C1OC	REAL300018325713	0	53	-1.0	-47.96	416.81	10.88	-37.08
COC1=CC(C(=O)[O-])=CC(NCC2=CN(C3CCC3)N=C2C)=C1OC	REAL300018325714	0	47	-1.0	-49.99	384.45	7.41	-42.58
COC1=CC=CC=C1C=CCNC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325715	0	45	-1.0	-51.93	374.37	7.72	-44.21
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C3=CC=CC=N3)N=C2)=C1OC	REAL300018325716	0	45	-1.0	-51.20	384.14	7.41	-43.79
COC1=CC(C(=O)[O-])=CC(NCC2=CC(C3=CC=CO3)=NN2C)=C1OC	REAL300018325717	0	44	-1.0	-50.78	378.27	6.31	-44.47
COC1=CC(C(=O)[O-])=CC(NC2CCC[N@@H+](C(C)(C)C)C2)=C1OC	REAL300018325718	0	52	0.0	-62.35	381.51	7.86	-54.49
COC1=CC(C(=O)[O-])=CC(NC2CCC[N@H+](C(C)(C)C)C2)=C1OC	REAL300018325718	1	52	0.0	-64.96	377.73	8.32	-56.64
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(CC3=CC=CC=C3)C=C2)=C1OC	REAL300018325719	0	50	-1.0	-49.87	417.75	11.53	-38.34
COC1=CC(C(=O)[O-])=CC(NCC2=CC(C3=CC=CC=C3)=CC=N2)=C1OC	REAL300018325720	0	46	-1.0	-51.61	384.55	8.66	-42.95
COC1=CC(C(=O)[O-])=CC(NC2CCC(C3=CC=C(C)C=C3)CC2)=C1OC	REAL300018325721	0	53	-1.0	-50.92	414.48	10.76	-40.16
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(CF)C=C2)=C1OC	REAL300018325722	0	40	-1.0	-49.48	342.94	7.89	-41.59
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C3SC=CC3=C2)=C1OC	REAL300018325723	0	40	-1.0	-48.45	351.88	8.43	-40.02
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(C3=CC=NC=C3)C=C2)=C1OC	REAL300018325724	0	46	-1.0	-50.47	384.37	8.74	-41.73
COC1=CC(C(=O)[O-])=CC(NC(C)CC2=CN(C)N=C2)=C1OC	REAL300018325725	0	43	-1.0	-53.30	358.00	6.38	-46.92
COC1=CC(C(=O)[O-])=CC(NC2CC3CC=CCC3C2)=C1OC	REAL300018325726	0	45	-1.0	-48.37	352.44	8.38	-39.99
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC(C)=C2C(F)(F)F)=C1OC	REAL300018325727	0	43	-1.0	-51.83	361.36	8.94	-42.89
C=CCN1C=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)C=N1	REAL300018325728	0	41	-1.0	-50.35	352.10	6.29	-44.06
COC1=CC(C(=O)[O-])=CC(NCC2=CC3=NNC=C3C=C2)=C1OC	REAL300018325729	0	40	-1.0	-56.01	341.21	5.79	-50.22
CCC(C)C1=CC=C(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)C=C1	REAL300018325730	0	49	-1.0	-48.04	393.63	9.66	-38.38
COC1=CC(C(=O)[O-])=CC(NC2CCC3(C2)CCOCC3)=C1OC	REAL300018325731	0	48	-1.0	-49.34	366.42	6.48	-42.86
COC1=CC(C(=O)[O-])=CC(NCC2=NC=C(CC3=CC=CC=C3)N2C)=C1OC	REAL300018325732	0	50	-1.0	-51.14	414.40	9.56	-41.58
COC1=CC(C(=O)[O-])=CC(NCC2=CC=CC3=C2CCCC3)=C1OC	REAL300018325733	0	47	-1.0	-48.83	373.46	9.38	-39.45
COC1=CC(C(=O)[O-])=CC(NCC(C)=CC2=CC(F)=CC(F)=C2)=C1OC	REAL300018325734	0	44	-1.0	-47.63	374.83	8.97	-38.66
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(N3C=CN=N3)C=C2)=C1OC	REAL300018325735	0	43	-1.0	-53.97	367.33	6.98	-46.99
COC1=CC(C(=O)[O-])=CC(NCC2=C(C)C3=CC=CC=C3C=C2)=C1OC	REAL300018325736	0	46	-1.0	-49.56	374.52	9.71	-39.85
COC1=CC(C(=O)[O-])=CC(NCC2=CN(C(C)(C)C)N=C2C(C)C)=C1OC	REAL300018325737	0	55	-1.0	-50.17	440.13	8.71	-41.46
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C3NC=CC3=C2OC)=C1OC	REAL300018325738	0	45	-1.0	-54.35	373.90	6.88	-47.47
COC1=CC(C(=O)[O-])=CC(NCC2=CC=C(N3CCC(O)C3)C=C2)=C1OC	REAL300018325739	0	50	-1.0	-50.48	402.56	4.08	-46.40
CCCN1N=CC(CNC2=CC(C(=O)[O-])=CC(OC)=C2OC)=C1C	REAL300018325740	0	46	-1.0	-50.10	379.64	6.92	-43.18
COC1=CC(C(=O)[O-])=CC(NCC2=CN=C(N3C=CC=N3)C(C)=C2)=C1OC	REAL300018325741	0	46	-1.0	-50.55	387.09	8.41	-42.14
COC1=CC(C(=O)[O-])=CC(NC2CCC2CC2=CC=CC=C2)=C1OC	REAL300018325742	0	47	-1.0	-49.24	380.16	10.07	-39.17
CCCN1N=C(C)C=C1CNC1=CC(C(=O)[O-])=CC(OC)=C1OC	REAL300018325743	0	46	-1.0	-47.78	378.24	6.80	-40.98
COC1=CC(C(=O)[O-])=CC(NCC2=CN=C(C(C)(C)C)O2)=C1OC	REAL300018325744	0	45	-1.0	-48.60	374.15	4.56	-44.04
CC(NC(=O)C1=CC=C(NCC2=CC(Cl)=CC3=C2OCC3)C=C1)C(=O)[O-]	REAL300018325745	0	44	-1.0	-47.57	383.42	7.41	-40.16
CC(CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1)CC1=CC=CC=C1	REAL300018325746	0	48	-1.0	-46.59	388.77	9.14	-37.45
CC(NC(=O)C1=CC=C(NCC2=CN(C)N=C2C2CCCCC2)C=C1)C(=O)[O-]	REAL300018325747	0	55	-1.0	-48.49	437.45	8.62	-39.87
CC(NC(=O)C1=CC=C(NCC2=CN(CC3=CC=CN=C3)N=N2)C=C1)C(=O)[O-]	REAL300018325748	0	47	-1.0	-54.98	403.61	5.66	-49.32
CCC1CCCC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C1	REAL300018325749	0	51	-1.0	-44.71	391.60	8.76	-35.95
CC(NC(=O)C1=CC=C(NCC2CCCCC2C)C=C1)C(=O)[O-]	REAL300018325750	0	48	-1.0	-44.88	363.12	7.71	-37.17
CC(C)C1=CN=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)S1	REAL300018325751	0	44	-1.0	-46.70	379.01	6.46	-40.24
CC(NC(=O)C1=CC=C(NCC=CC2=CC=C(F)C=C2F)C=C1)C(=O)[O-]	REAL300018325752	0	43	-1.0	-47.83	373.41	8.51	-39.32
CC(NC(=O)C1=CC=C(NCC2CC3CCC2C3)C=C1)C(=O)[O-]	REAL300018325753	0	46	-1.0	-44.89	356.77	7.77	-37.12
CC(NC(=O)C1=CC=C(NCC2=C(Br)C=CS2)C=C1)C(=O)[O-]	REAL300018325754	0	36	-1.0	-45.74	340.29	6.71	-39.03
CC(C)C1=CC=C(CCNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=C1	REAL300018325755	0	51	-1.0	-46.36	412.17	9.81	-36.55
CC1=CN2C=C(CNC3=CC=C(C(=O)NC(C)C(=O)[O-])C=C3)N=C2C=C1	REAL300018325756	0	45	-1.0	-51.40	378.98	8.23	-43.17
CC(NC(=O)C1=CC=C(NCC2=NN(C)N=N2)C=C1)C(=O)[O-]	REAL300018325757	0	37	-1.0	-50.22	322.05	2.84	-47.38
CC(NC(=O)C1=CC=C(NCC2=CC=C3OC=CC3=C2)C=C1)C(=O)[O-]	REAL300018325758	0	42	-1.0	-48.65	358.00	7.42	-41.23
CC(NC(=O)C1=CC=C(NCC2=NC=C(CN(C)C)S2)C=C1)C(=O)[O-]	REAL300018325759	0	46	-1.0	-46.90	392.31	3.80	-43.10
CC(NC(=O)C1=CC=C(NCC2=NC=C(C[NH+](C)C)S2)C=C1)C(=O)[O-]	REAL300018325759	1	47	0.0	-76.38	394.73	6.28	-70.10
COCC1=CC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)=NO1	REAL300018325760	0	42	-1.0	-48.99	361.20	4.28	-44.71
CC1=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)N(C)N=C1	REAL300018325761	0	42	-1.0	-47.74	350.67	5.23	-42.51
CC(C)N1C=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)N=N1	REAL300018325762	0	44	-1.0	-51.96	367.68	4.96	-47.00
CC(NC(=O)C1=CC=C(NCC2=NOC(CN(C)C)=C2)C=C1)C(=O)[O-]	REAL300018325763	0	46	-1.0	-47.53	383.63	4.11	-43.42
CC(NC(=O)C1=CC=C(NCC2=NOC(C[NH+](C)C)=C2)C=C1)C(=O)[O-]	REAL300018325763	1	47	0.0	-79.08	386.22	6.58	-72.50
CC1=CC=CC=C1N1C=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)N=N1	REAL300018325764	0	48	-1.0	-51.72	404.66	7.80	-43.92
CC(NC(=O)C1=CC=C(NCC2=CC=CN=C2N(C)C)C=C1)C(=O)[O-]	REAL300018325765	0	46	-1.0	-47.85	381.65	5.91	-41.94
CC(NC(=O)C1=CC=C(NCC2=CC=C[NH+]=C2N(C)C)C=C1)C(=O)[O-]	REAL300018325765	1	47	0.0	-70.87	382.65	6.35	-64.52
CC(NC(=O)C1=CC=C(NCC2=CN=CC=N2)C=C1)C(=O)[O-]	REAL300018325766	0	37	-1.0	-49.01	320.62	3.36	-45.65
COCCOCC1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=C1	REAL300018325767	0	53	-1.0	-49.12	441.15	7.05	-42.07
CC(NC(=O)C1=CC=C(NCC2=CC=C(C3CCCC3)C=C2)C=C1)C(=O)[O-]	REAL300018325768	0	52	-1.0	-45.59	414.47	10.25	-35.34
COC1=CC=C(F)C=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325769	0	43	-1.0	-47.42	365.46	6.49	-40.93
CC(NC(=O)C1=CC=C(NCC2=CN(CC(F)F)N=C2)C=C1)C(=O)[O-]	REAL300018325770	0	42	-1.0	-50.48	368.27	6.01	-44.47
CC(NC(=O)C1=CC=C(NCC2=CC=CC=C2C2=CC=NN2C)C=C1)C(=O)[O-]	REAL300018325771	0	49	-1.0	-50.50	404.77	8.64	-41.86
CC(NC(=O)C1=CC=C(NCC2=CC=C(C3CCC3)C=C2)C=C1)C(=O)[O-]	REAL300018325772	0	49	-1.0	-45.68	396.69	9.65	-36.03
CC1=NOC=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325773	0	38	-1.0	-48.69	327.42	5.09	-43.60
CC1=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=CS1	REAL300018325774	0	39	-1.0	-45.30	340.06	6.81	-38.49
CC(NC(=O)C1=CC=C(NCC2=CC=CC=C2N2CCOC(C)C2)C=C1)C(=O)[O-]	REAL300018325775	0	55	-1.0	-46.81	438.44	7.24	-39.57
CC1=CN=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)S1	REAL300018325776	0	38	-1.0	-46.99	337.15	5.04	-41.95
CC1=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)N2C(C3CC3)=CSC2=N1	REAL300018325777	0	49	-1.0	-48.97	417.08	9.21	-39.76
CC(NC(=O)C1=CC=C(NCC2=CC=C3CCCC3=N2)C=C1)C(=O)[O-]	REAL300018325778	0	45	-1.0	-48.27	371.10	7.11	-41.16
CC1=CC=CC=C1C1=CC=CC=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325779	0	52	-1.0	-46.64	422.41	10.89	-35.75
CC(NC(=O)C1=CC=C(NCC2=CC=NN2C2CCCC2)C=C1)C(=O)[O-]	REAL300018325780	0	49	-1.0	-46.94	396.78	7.56	-39.38
CCN1N=CC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)=N1	REAL300018325781	0	41	-1.0	-48.73	349.12	4.14	-44.59
CC(NC(=O)C1=CC=C(NCC2=CC=C(C3CC3)C=C2)C=C1)C(=O)[O-]	REAL300018325782	0	46	-1.0	-45.95	380.15	9.16	-36.79
CC1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)N=N1	REAL300018325783	0	40	-1.0	-51.40	342.13	4.79	-46.61
CC1=NN(C2=CC=CC(F)=C2)C=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325784	0	49	-1.0	-49.87	417.49	8.89	-40.98
CC1=CC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)=CC=C1C(F)(F)F	REAL300018325785	0	45	-1.0	-46.91	385.35	8.57	-38.34
CC(NC(=O)C1=CC=C(NCC2=CN=NN2C2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300018325786	0	45	-1.0	-49.85	379.24	7.28	-42.57
CCC1=CC=CC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)=C1O	REAL300018325787	0	46	-1.0	-46.91	382.26	5.77	-41.14
CCCCOC1=CC=CC=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325788	0	52	-1.0	-47.26	424.22	8.90	-38.36
CC(NC(=O)C1=CC=C(NCC2=CC=C3OCCOC3=C2)C=C1)C(=O)[O-]	REAL300018325789	0	45	-1.0	-49.09	375.12	6.24	-42.85
CC(NC(=O)C1=CC=C(NCC2=CC=CC(Br)=C2)C=C1)C(=O)[O-]	REAL300018325790	0	39	-1.0	-46.25	351.90	7.70	-38.55
COC1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=C1OC	REAL300018325791	0	47	-1.0	-49.68	389.68	6.25	-43.43
CC(NC(=O)C1=CC=C(NCC2=CC=CC=C2C(F)(F)F)C=C1)C(=O)[O-]	REAL300018325792	0	42	-1.0	-47.75	360.79	8.32	-39.43
CCOC1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=C1OC	REAL300018325793	0	50	-1.0	-49.13	411.22	7.20	-41.93
CC1=CC=CC=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325794	0	42	-1.0	-45.63	347.74	7.81	-37.82
CCC1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=C1	REAL300018325795	0	45	-1.0	-45.49	373.50	8.53	-36.96
CC(NC(=O)C1=CC=C(NCC2=CC=C(C3=CC=C(F)C=C3)O2)C=C1)C(=O)[O-]	REAL300018325796	0	46	-1.0	-48.03	397.27	9.04	-38.99
CC1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=C1C	REAL300018325797	0	45	-1.0	-46.14	369.34	8.26	-37.88
CC(NC(=O)C1=CC=C(NCC2=CC(Br)=CS2)C=C1)C(=O)[O-]	REAL300018325798	0	36	-1.0	-45.44	342.31	6.80	-38.64
CC(NC(=O)C1=CC=C(NCC2=CN(C)N=C2)C=C1)C(=O)[O-]	REAL300018325799	0	39	-1.0	-49.37	333.42	4.88	-44.49
CC(NC(=O)C1=CC=C(NCC2=CSC(C3=CC=C(F)C=C3)=N2)C=C1)C(=O)[O-]	REAL300018325800	0	45	-1.0	-47.86	401.87	7.92	-39.94
CC1=NN(C)C(Cl)=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325801	0	42	-1.0	-47.66	368.76	5.71	-41.95
CC(NC(=O)C1=CC=C(NCC2=CC=C(N3C=CC=N3)C=C2)C=C1)C(=O)[O-]	REAL300018325802	0	46	-1.0	-50.94	389.28	8.26	-42.68
CCOC1=CC=CC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)=C1	REAL300018325803	0	46	-1.0	-47.33	381.97	7.31	-40.02
CC(NC(=O)C1=CC=C(NCC2=CC=CC3=C2OCO3)C=C1)C(=O)[O-]	REAL300018325804	0	42	-1.0	-48.99	356.46	5.76	-43.23
CC(NC(=O)C1=CC=C(NCC2=CSN=N2)C=C1)C(=O)[O-]	REAL300018325805	0	34	-1.0	-49.46	309.25	3.45	-46.01
CC(NC(=O)C1=CC=C(NCC2CC=CCC2)C=C1)C(=O)[O-]	REAL300018325806	0	43	-1.0	-45.69	345.24	7.32	-38.37
CC(NC(=O)C1=CC=C(NCC2CCCCC2)C=C1)C(=O)[O-]	REAL300018325807	0	45	-1.0	-44.99	352.70	7.46	-37.53
COC1=NC2=CC=CC=C2C=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325808	0	48	-1.0	-49.99	402.93	5.99	-44.00
CC(NC(=O)C1=CC=C(NCC2=CC=C(F)C(Cl)=C2)C=C1)C(=O)[O-]	REAL300018325809	0	39	-1.0	-47.32	353.20	7.64	-39.68
CC(NC(=O)C1=CC=C(NCC2=CC=C(F)C(C(F)(F)F)=C2)C=C1)C(=O)[O-]	REAL300018325810	0	42	-1.0	-48.52	374.93	8.14	-40.38
CC(NC(=O)C1=CC=C(NCC2=CC(Cl)=CC=C2Cl)C=C1)C(=O)[O-]	REAL300018325811	0	39	-1.0	-46.03	361.74	8.01	-38.02
CC(NC(=O)C1=CC=C(NCC2=CC=C(F)C=C2C(F)(F)F)C=C1)C(=O)[O-]	REAL300018325812	0	42	-1.0	-47.52	367.03	8.41	-39.11
CC(NC(=O)C1=CC=C(NCC2=CC(F)=CC(C(F)(F)F)=C2)C=C1)C(=O)[O-]	REAL300018325813	0	42	-1.0	-47.16	375.75	8.15	-39.01
CC(NC(=O)C1=CC=C(NCC2=CC(F)=CC=C2Br)C=C1)C(=O)[O-]	REAL300018325814	0	39	-1.0	-46.67	355.79	7.62	-39.05
CC(NC(=O)C1=CC=C(NCC2=CC(Cl)=CC=C2F)C=C1)C(=O)[O-]	REAL300018325815	0	39	-1.0	-46.39	352.91	7.63	-38.76
CC(NC(=O)C1=CC=C(NCC2=CC(F)=CC(F)=C2)C=C1)C(=O)[O-]	REAL300018325816	0	39	-1.0	-46.60	343.27	7.25	-39.35
CC(NC(=O)C1=CC=C(NCC2=CC=CC(C3=CC=CC=N3)=C2)C=C1)C(=O)[O-]	REAL300018325817	0	48	-1.0	-50.46	402.28	8.97	-41.49
CC1=NN(C(C)(C)C)C(C)=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325818	0	54	-1.0	-48.86	424.44	7.65	-41.21
CC1=NN(C)C=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325819	0	42	-1.0	-49.42	353.66	5.44	-43.98
CCC(CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300018325820	0	48	-1.0	-46.31	387.75	9.09	-37.22
CC1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C(Br)=C1	REAL300018325821	0	42	-1.0	-46.56	370.48	8.25	-38.31
CC(NC(=O)C1=CC=C(NCC=CC2=CC=C(F)C=C2)C=C1)C(=O)[O-]	REAL300018325822	0	43	-1.0	-47.73	368.38	8.43	-39.30
CCN1N=CC=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325823	0	42	-1.0	-47.71	352.26	5.54	-42.17
CC(NC(=O)C1=CC=C(NCC2=NC=CC=C2C(F)(F)F)C=C1)C(=O)[O-]	REAL300018325824	0	41	-1.0	-48.79	357.62	6.23	-42.56
COC1=CC=C2OC(CNC3=CC=C(C(=O)NC(C)C(=O)[O-])C=C3)=CC2=C1	REAL300018325825	0	46	-1.0	-49.67	388.28	6.85	-42.82
CC1=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C2=CC=CC=C2O1	REAL300018325826	0	45	-1.0	-47.89	379.39	8.26	-39.63
CC(NC(=O)C1=CC=C(NCC2=CN(C)C=C2)C=C1)C(=O)[O-]	REAL300018325827	0	40	-1.0	-47.43	337.97	6.74	-40.69
CC(NC(=O)C1=CC=C(NCC2=COC3=CC=CC=C23)C=C1)C(=O)[O-]	REAL300018325828	0	42	-1.0	-48.25	358.36	7.48	-40.77
CC1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=C1Br	REAL300018325829	0	42	-1.0	-46.26	370.11	8.27	-37.99
CC(NC(=O)C1=CC=C(NCC2=CN=C3C=NC=CN23)C=C1)C(=O)[O-]	REAL300018325830	0	41	-1.0	-49.60	352.27	5.75	-43.85
CC1=CN2C(CNC3=CC=C(C(=O)NC(C)C(=O)[O-])C=C3)=CN=C2C=C1	REAL300018325831	0	45	-1.0	-49.91	378.67	8.19	-41.72
CC(NC(=O)C1=CC=C(NCC2=CN=C3C=CSC3=C2)C=C1)C(=O)[O-]	REAL300018325832	0	41	-1.0	-49.02	362.48	6.56	-42.46
CC(NC(=O)C1=CC=C(NCC2=NC3=CC=C(Cl)C=C3N2C)C=C1)C(=O)[O-]	REAL300018325833	0	45	-1.0	-49.49	394.43	7.95	-41.54
CC1=CC(Cl)=CC(C)=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325834	0	45	-1.0	-45.42	381.35	8.62	-36.80
CC(NC(=O)C1=CC=C(NCC2=CC=C(OC(F)F)C(F)=C2)C=C1)C(=O)[O-]	REAL300018325835	0	43	-1.0	-50.05	376.41	6.71	-43.34
CC1=NN2C(=NC(C)=C2CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)S1	REAL300018325836	0	44	-1.0	-52.32	386.16	6.25	-46.07
CC(NC(=O)C1=CC=C(NCC2=NC3=CC(Cl)=CC=C3N2C)C=C1)C(=O)[O-]	REAL300018325837	0	45	-1.0	-50.14	393.84	7.92	-42.22
CC1=CC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)=C(C)O1	REAL300018325838	0	42	-1.0	-46.68	354.36	6.66	-40.02
COC1=CC(Cl)=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=C1Cl	REAL300018325839	0	43	-1.0	-47.21	390.53	7.35	-39.86
CC(NC(=O)C1=CC=C(NCC2=CC=C(C3=CC=NC=C3)C=C2F)C=C1)C(=O)[O-]	REAL300018325840	0	48	-1.0	-50.02	405.57	8.77	-41.25
CC(NC(=O)C1=CC=C(NCC2CCOC3=CC=CC=C32)C=C1)C(=O)[O-]	REAL300018325841	0	47	-1.0	-48.40	378.36	7.53	-40.87
CC(NC(=O)C1=CC=C(NCC2CCC(C)CC2)C=C1)C(=O)[O-]	REAL300018325842	0	48	-1.0	-45.30	366.82	7.83	-37.47
CC(NC(=O)C1=CC=C(NCC2=NC3=C(CC(C)(C)CC3)S2)C=C1)C(=O)[O-]	REAL300018325843	0	51	-1.0	-46.93	414.90	7.73	-39.20
CC(NC(=O)C1=CC=C(NCC2=CN=C(C3CCCO3)S2)C=C1)C(=O)[O-]	REAL300018325844	0	46	-1.0	-48.99	394.49	5.33	-43.66
CC1=CC(Cl)=CC=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325845	0	42	-1.0	-45.66	364.31	8.34	-37.32
CC(NC(=O)C1=CC=C(NCC2=CN=CC(Br)=C2)C=C1)C(=O)[O-]	REAL300018325846	0	38	-1.0	-46.79	346.78	5.90	-40.89
CCN1N=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C2=CC=CC=C21	REAL300018325847	0	48	-1.0	-48.88	402.21	7.88	-41.00
CC(NC(=O)C1=CC=C(NCC2=NC=C(Cl)S2)C=C1)C(=O)[O-]	REAL300018325848	0	35	-1.0	-46.06	332.29	4.86	-41.20
CCSC1=CC=CC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)=C1	REAL300018325849	0	46	-1.0	-47.10	392.29	8.94	-38.16
CC(NC(=O)C1=CC=C(NCCSCC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300018325850	0	46	-1.0	-47.75	396.64	9.23	-38.52
CCCC1=CC=CC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)=C1	REAL300018325851	0	48	-1.0	-45.46	395.00	9.30	-36.16
CC(NC(=O)C1=CC=C(NCCCC2=CC=C3OCCC3=C2)C=C1)C(=O)[O-]	REAL300018325852	0	50	-1.0	-48.92	409.50	8.48	-40.44
CC1=CCCC(C)C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325853	0	49	-1.0	-44.75	377.44	8.48	-36.27
CC(NC(=O)C1=CC=C(NCC2=CC(F)=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300018325854	0	39	-1.0	-46.09	353.76	7.66	-38.43
COC1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=N1	REAL300018325855	0	42	-1.0	-48.34	357.49	3.80	-44.54
CC(NC(=O)C1=CC=C(NCC2=CN(CC3=CC=C(F)C=C3)N=C2)C=C1)C(=O)[O-]	REAL300018325856	0	49	-1.0	-51.61	421.58	8.79	-42.82
CC(NC(=O)C1=CC=C(NCC2CCC=CO2)C=C1)C(=O)[O-]	REAL300018325857	0	41	-1.0	-46.21	337.51	5.49	-40.72
CC(CCNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300018325858	0	48	-1.0	-46.28	387.72	9.01	-37.27
CC(NC(=O)C1=CC=C(NCCCC2=C(F)C=CC=C2Cl)C=C1)C(=O)[O-]	REAL300018325859	0	45	-1.0	-47.17	392.80	9.11	-38.06
CC(NC(=O)C1=CC=C(NCCC2CCCCC2)C=C1)C(=O)[O-]	REAL300018325860	0	48	-1.0	-45.55	373.21	7.99	-37.56
CC1=NC2=CC=C(CNC3=CC=C(C(=O)NC(C)C(=O)[O-])C=C3)C=C2C=C1	REAL300018325861	0	47	-1.0	-49.77	393.15	8.09	-41.68
CC(CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1)C1=CC=CC(Cl)=C1	REAL300018325862	0	45	-1.0	-46.62	384.26	8.96	-37.66
CC(CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1)C1=CC=C(F)C=C1	REAL300018325863	0	45	-1.0	-47.26	373.94	8.51	-38.75
CC(NC(=O)C1=CC=C(NCCC2CCOC2)C=C1)C(=O)[O-]	REAL300018325864	0	43	-1.0	-47.94	347.71	4.85	-43.09
CC(NC(=O)C1=CC=C(NCC2=CC=C(Cl)C=C2F)C=C1)C(=O)[O-]	REAL300018325865	0	39	-1.0	-46.93	352.92	7.64	-39.29
CC(CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300018325866	0	45	-1.0	-46.40	367.71	8.42	-37.98
CC(NC(=O)C1=CC=C(NCC2=CC=C(Br)O2)C=C1)C(=O)[O-]	REAL300018325867	0	36	-1.0	-46.92	333.38	5.92	-41.00
CC1=CC(C(F)(F)F)=CC=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325868	0	45	-1.0	-46.42	386.31	8.83	-37.59
COC1=CC=C2N=C(CNC3=CC=C(C(=O)NC(C)C(=O)[O-])C=C3)SC2=C1	REAL300018325869	0	45	-1.0	-49.19	392.27	5.89	-43.30
CCC1=CC=CC(Cl)=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325870	0	45	-1.0	-46.25	379.19	9.18	-37.07
COC1=CC=CC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)=N1	REAL300018325871	0	42	-1.0	-48.06	357.62	3.76	-44.30
CC(NC(=O)C1=CC=C(NCC2=CN(C(C)(C)C)N=N2)C=C1)C(=O)[O-]	REAL300018325872	0	47	-1.0	-51.16	387.36	5.53	-45.63
CCN(C)C1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=N1	REAL300018325873	0	49	-1.0	-48.44	401.06	7.87	-40.57
CCN(C)C1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=[NH+]1	REAL300018325873	1	50	0.0	-67.50	402.12	8.22	-59.28
COCCN(C)C1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=N1	REAL300018325874	0	53	-1.0	-48.26	432.44	7.06	-41.20
COCCN(C)C1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=[NH+]1	REAL300018325874	1	54	0.0	-69.34	433.66	7.37	-61.97
CC(C)N(C)C1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=N1	REAL300018325875	0	52	-1.0	-48.07	417.34	8.36	-39.71
CC(C)N(C)C1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=[NH+]1	REAL300018325875	1	53	0.0	-67.17	418.28	8.75	-58.42
CC(NC(=O)C1=CC=C(NCC2=CC=C(OCC3CC3)C=C2)C=C1)C(=O)[O-]	REAL300018325876	0	50	-1.0	-46.70	413.64	8.89	-37.81
CC(NC(=O)C1=CC=C(NCC2=NC=CN2C2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300018325877	0	46	-1.0	-48.18	386.45	9.07	-39.11
CC(C)=CCCC(C)CCNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325878	0	54	-1.0	-45.24	422.87	9.56	-35.68
CC(NC(=O)C1=CC=C(NCC2=NNC=C2C2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300018325879	0	46	-1.0	-49.32	388.43	7.34	-41.98
C#CC1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=C1	REAL300018325880	0	41	-1.0	-47.93	358.19	8.25	-39.68
CC(NC(=O)C1=CC=C(NCC2=CC=CC(Cl)=C2O)C=C1)C(=O)[O-]	REAL300018325881	0	40	-1.0	-48.18	356.59	4.83	-43.35
CC(NC(=O)C1=CC=C(NCC2=CC=CC(Cl)=C2[O-])C=C1)C(=O)[O-]	REAL300018325881	1	39	-2.0	-86.82	352.97	5.61	-81.21
CC(NC(=O)C1=CC=C(NCC2=CC(Cl)=CC(F)=C2O)C=C1)C(=O)[O-]	REAL300018325882	0	40	-1.0	-47.61	363.34	4.88	-42.73
CC(NC(=O)C1=CC=C(NCC2=CC(Cl)=CC(F)=C2[O-])C=C1)C(=O)[O-]	REAL300018325882	1	39	-2.0	-87.61	360.26	5.58	-82.03
CC(NC(=O)C1=CC=C(NCC2=NN(C(F)F)C=C2)C=C1)C(=O)[O-]	REAL300018325883	0	39	-1.0	-48.40	346.84	4.97	-43.43
CC1=CC=C(F)C=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325884	0	42	-1.0	-46.28	354.15	7.88	-38.40
CC(NC(=O)C1=CC=C(NCC2=CC(F)=CC=C2O)C=C1)C(=O)[O-]	REAL300018325885	0	40	-1.0	-48.17	347.28	4.31	-43.86
CC(C)C1CC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)CCO1	REAL300018325886	0	52	-1.0	-46.07	402.59	7.19	-38.88
CCC1CC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)CCO1	REAL300018325887	0	49	-1.0	-46.26	385.76	6.64	-39.62
CC1=CC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)=CC=C1Cl	REAL300018325888	0	42	-1.0	-45.78	366.07	8.19	-37.59
CC(NC(=O)C1=CC=C(NCC2=CC=C(OC3=CC=CC=C3)O2)C=C1)C(=O)[O-]	REAL300018325889	0	47	-1.0	-49.07	397.69	8.82	-40.25
CC(NC(=O)C1=CC=C(NCC2=CC=C(SC(F)F)C=C2)C=C1)C(=O)[O-]	REAL300018325890	0	43	-1.0	-48.25	380.75	8.32	-39.93
COC1=CC(C)=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C(C)=N1	REAL300018325891	0	48	-1.0	-47.51	392.68	4.82	-42.69
CC(C)CN1C=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=N1	REAL300018325892	0	48	-1.0	-49.04	396.60	7.25	-41.79
CC(NC(=O)C1=CC=C(NCCCC2CCCCC2)C=C1)C(=O)[O-]	REAL300018325893	0	51	-1.0	-45.11	394.39	8.81	-36.30
CC(NC(=O)C1=CC=C(NCC2=CC=C(SC3=CC=CC=N3)O2)C=C1)C(=O)[O-]	REAL300018325894	0	46	-1.0	-50.64	407.01	8.22	-42.42
CC(NC(=O)C1=CC=C(NCC2CC3=CC=CC=C3C2)C=C1)C(=O)[O-]	REAL300018325895	0	46	-1.0	-46.91	374.77	8.93	-37.98
CC1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=C1Cl	REAL300018325896	0	42	-1.0	-46.24	366.08	8.18	-38.06
COC1=CC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)=CC=C1C	REAL300018325897	0	46	-1.0	-47.09	380.51	7.10	-39.99
CC(O)C1=NC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)S1	REAL300018325898	0	42	-1.0	-47.16	369.38	2.52	-44.64
C=CN1C=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=N1	REAL300018325899	0	40	-1.0	-49.84	345.22	6.09	-43.75
CC(NC(=O)C1=CC=C(NCC2=CC(Cl)=CS2)C=C1)C(=O)[O-]	REAL300018325900	0	36	-1.0	-45.51	337.72	6.69	-38.82
CC(NC(=O)C1=CC=C(NCCC2=CC=C(C(C)(C)C)C=C2)C=C1)C(=O)[O-]	REAL300018325901	0	54	-1.0	-46.33	428.15	10.20	-36.13
CCOC1=C(Cl)C=CC=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325902	0	46	-1.0	-47.54	396.04	8.39	-39.15
CC(NC(=O)C1=CC=C(NCC2=C(Br)C=NN2C)C=C1)C(=O)[O-]	REAL300018325903	0	39	-1.0	-47.43	352.54	5.23	-42.20
CC(NC(=O)C1=CC=C(NCC2=C(Cl)C=CS2)C=C1)C(=O)[O-]	REAL300018325904	0	36	-1.0	-46.18	336.43	6.59	-39.59
CCOC1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=C1F	REAL300018325905	0	46	-1.0	-49.41	388.51	7.36	-42.05
CC(NC(=O)C1=CC=C(NCC2=CN=C(C3=CC=CO3)S2)C=C1)C(=O)[O-]	REAL300018325906	0	42	-1.0	-49.38	378.41	6.19	-43.19
CC(NC(=O)C1=CC=C(NCC2=CC3=CC=CC=C3N2)C=C1)C(=O)[O-]	REAL300018325907	0	43	-1.0	-47.63	362.49	7.01	-40.62
CC(NC(=O)C1=CC=C(NCC2=CC=NN2C2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300018325908	0	46	-1.0	-48.53	385.15	8.53	-40.00
CC(NC(=O)C1=CC=C(NCC2=NC=C(C(C)(C)C)S2)C=C1)C(=O)[O-]	REAL300018325909	0	47	-1.0	-46.49	396.95	6.87	-39.62
CC1=NN(C)C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)=C1Br	REAL300018325910	0	42	-1.0	-47.48	373.65	5.80	-41.68
CC(NC(=O)C1=CC=C(NCC2(C3=CC=CC=C3)CCOC2)C=C1)C(=O)[O-]	REAL300018325911	0	50	-1.0	-47.40	395.10	7.84	-39.56
CSC1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)S1	REAL300018325912	0	40	-1.0	-46.09	364.13	7.40	-38.69
CC(NC(=O)C1=CC=C(NCC2=CC=C(OCCCCl)C=C2)C=C1)C(=O)[O-]	REAL300018325913	0	49	-1.0	-48.22	420.94	8.71	-39.51
CC(NC(=O)C1=CC=C(NCC2=CC=C(C3=CN(C)N=C3)C=C2)C=C1)C(=O)[O-]	REAL300018325914	0	49	-1.0	-50.95	411.05	8.37	-42.58
CC(C)C(CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300018325915	0	51	-1.0	-45.91	405.65	9.46	-36.45
CC(NC(=O)C1=CC=C(NCC2=CC=NN2C2=CC=C(F)C=C2)C=C1)C(=O)[O-]	REAL300018325916	0	46	-1.0	-48.47	391.53	8.60	-39.87
CC1=CC=CC=C1N1N=CC=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325917	0	49	-1.0	-48.14	405.81	8.92	-39.22
COC1=CC=CC=C1N1N=CC=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325918	0	50	-1.0	-50.80	414.64	7.91	-42.89
CC(NC(=O)C1=CC=C(NCC2CCC(C3=CC=CC=C3)CC2)C=C1)C(=O)[O-]	REAL300018325919	0	55	-1.0	-46.75	430.27	10.89	-35.86
CC(C)CC(C)CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325920	0	47	-1.0	-45.01	367.96	7.48	-37.53
CC(NC(=O)C1=CC=C(NCCC2CCCCCC2)C=C1)C(=O)[O-]	REAL300018325921	0	51	-1.0	-45.47	385.11	8.40	-37.07
CC1=CNN=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325922	0	39	-1.0	-48.90	330.38	4.07	-44.83
CC1=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)NN=C1	REAL300018325922	1	39	-1.0	-47.53	331.59	4.07	-43.46
CC1=NN(C(C)C)C=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325923	0	48	-1.0	-48.75	394.97	6.83	-41.92
CC(NC(=O)C1=CC=C(NCC2=NC=C(Cl)N2C)C=C1)C(=O)[O-]	REAL300018325924	0	39	-1.0	-47.63	346.71	5.79	-41.84
COC1=CC=CC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)=C1F	REAL300018325925	0	43	-1.0	-50.35	365.49	6.41	-43.94
CCC1=CC(OC)=CC=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325926	0	49	-1.0	-46.87	395.99	7.77	-39.10
CSC1(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)CC1	REAL300018325927	0	40	-1.0	-45.56	345.07	6.63	-38.93
CSC1(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)CCC1	REAL300018325928	0	43	-1.0	-45.53	356.16	7.17	-38.36
CC(NC(=O)C1=CC=C(NCC2=CC=C(C3=CN(C)N=C3)S2)C=C1)C(=O)[O-]	REAL300018325929	0	46	-1.0	-49.42	404.40	7.78	-41.64
CC1=NN(C2=CC=CC=N2)C(C)=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325930	0	51	-1.0	-51.26	423.77	8.88	-42.38
CC1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C(C2=CC=NN2C)=C1	REAL300018325931	0	52	-1.0	-49.88	427.48	8.67	-41.21
CC(CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018325932	0	48	-1.0	-47.79	406.45	9.43	-38.36
COC1=CC=CC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)=C1OC	REAL300018325933	0	47	-1.0	-49.25	387.37	6.76	-42.49
CC(NC(=O)C1=CC=C(NCC2=CNN=C2C2=CC=CN=C2)C=C1)C(=O)[O-]	REAL300018325934	0	45	-1.0	-52.71	379.17	5.77	-46.94
CC(NC(=O)C1=CC=C(NCC2=NC=CN2C)C=C1)C(=O)[O-]	REAL300018325935	0	39	-1.0	-49.42	330.10	5.44	-43.98
CC1=NNC=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325936	0	39	-1.0	-48.82	331.78	4.13	-44.69
CC1=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=NN1	REAL300018325936	1	39	-1.0	-48.37	330.59	4.07	-44.30
CC1=NN(C)C2=NC=C(CNC3=CC=C(C(=O)NC(C)C(=O)[O-])C=C3)C=C12	REAL300018325937	0	47	-1.0	-52.28	397.20	6.79	-45.49
CCN1C=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=N1	REAL300018325938	0	42	-1.0	-49.42	355.27	5.72	-43.70
CC(NC(=O)C1=CC=C(NCC2=CC=C3C(=C2)N=CN3C)C=C1)C(=O)[O-]	REAL300018325939	0	45	-1.0	-52.47	379.00	8.43	-44.04
CC(NC(=O)C1=CC=C(NCC2=CN=C(N(C)C)N=C2)C=C1)C(=O)[O-]	REAL300018325940	0	45	-1.0	-49.38	376.75	7.61	-41.77
CC1=CC=C(O)C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)=N1	REAL300018325941	0	42	-1.0	-49.09	356.75	3.10	-45.99
CC1=CN=CC=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325942	0	41	-1.0	-46.98	343.06	6.01	-40.97
CC(NC(=O)C1=CC=C(NCC2=CC=C3C(=C2)N=NN3C)C=C1)C(=O)[O-]	REAL300018325943	0	44	-1.0	-52.82	374.60	5.54	-47.28
CC(C)N1C=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=N1	REAL300018325944	0	45	-1.0	-49.19	373.96	6.24	-42.95
CC1=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)OC=C1	REAL300018325945	0	39	-1.0	-46.66	331.91	5.84	-40.82
CC(C)N1N=CC=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325946	0	45	-1.0	-47.30	373.70	6.21	-41.09
COC1=NC=CC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)=N1	REAL300018325947	0	41	-1.0	-51.10	352.57	1.70	-49.40
CC(NC(=O)C1=CC=C(NCC2=CN=NN2C)C=C1)C(=O)[O-]	REAL300018325948	0	38	-1.0	-51.01	325.18	3.46	-47.55
CC(NC(=O)C1=CC=C(NCC2=CN=C(C3CC3)N=C2)C=C1)C(=O)[O-]	REAL300018325949	0	44	-1.0	-48.87	372.92	6.71	-42.16
COCCN1C=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=N1	REAL300018325950	0	46	-1.0	-49.12	388.63	4.79	-44.33
CCC1CCCCC1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325951	0	51	-1.0	-45.15	388.01	8.53	-36.62
COCC(C)OC1=CC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=C1	REAL300018325952	0	53	-1.0	-48.94	432.50	7.26	-41.68
CC(NC(=O)C1=CC=C(NCC2CCSC2)C=C1)C(=O)[O-]	REAL300018325953	0	40	-1.0	-47.16	336.02	6.47	-40.69
CC(NC(=O)C1=CC=C(NCC2=CC=NN2CCC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300018325954	0	52	-1.0	-47.91	433.50	9.35	-38.56
CC(NC(=O)C1=CC=C(NCC2=CC=C(OC3CCOC3)C=C2)C=C1)C(=O)[O-]	REAL300018325955	0	51	-1.0	-48.84	416.27	6.70	-42.14
CC(NC(=O)C1=CC=C(NCC2=CN=C(C3=CC=CC=C3F)S2)C=C1)C(=O)[O-]	REAL300018325956	0	45	-1.0	-50.91	400.15	8.34	-42.57
CC(NC(=O)C1=CC=C(NCC2=CSC(C3=CN(C)N=C3)=N2)C=C1)C(=O)[O-]	REAL300018325957	0	45	-1.0	-52.27	400.44	5.63	-46.64
CC(NC(=O)C1=CC=C(NCC2=CC=CC(C3CC3)=C2)C=C1)C(=O)[O-]	REAL300018325958	0	46	-1.0	-45.68	379.83	9.18	-36.50
CC1=CC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)=NC=C1Br	REAL300018325959	0	41	-1.0	-46.79	365.42	6.43	-40.36
CC(NC(=O)C1=CC=C(NCC2=NC(C(C)(C)C)=CS2)C=C1)C(=O)[O-]	REAL300018325960	0	47	-1.0	-46.90	396.03	6.82	-40.08
CC(NC(=O)C1=CC=C(NCC2=NC=C(Br)C=C2F)C=C1)C(=O)[O-]	REAL300018325961	0	38	-1.0	-46.07	352.27	5.86	-40.21
CC(NC(=O)C1=CC=C(NCC2=CN=C(C3CCCC3)S2)C=C1)C(=O)[O-]	REAL300018325962	0	48	-1.0	-46.69	402.53	7.71	-38.98
CC(NC(=O)C1=CC=C(NCC2=CN=C(C3CCCCC3)S2)C=C1)C(=O)[O-]	REAL300018325963	0	51	-1.0	-46.20	421.21	8.29	-37.91
CC(NC(=O)C1=CC=C(NCC2=CN=C(C3CC3)S2)C=C1)C(=O)[O-]	REAL300018325964	0	42	-1.0	-47.06	368.53	6.71	-40.35
CC(C)CC1=NC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)S1	REAL300018325965	0	47	-1.0	-46.38	398.29	7.28	-39.10
CC(C)C1=NC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)S1	REAL300018325966	0	44	-1.0	-46.44	379.42	6.42	-40.02
CC(NC(=O)C1=CC=C(NCC2=CN=C(C3=CC=CS3)S2)C=C1)C(=O)[O-]	REAL300018325967	0	42	-1.0	-47.95	387.51	7.18	-40.77
CC(NC(=O)C1=CC=C(NCC2=CN=C(C3=CSC=C3)S2)C=C1)C(=O)[O-]	REAL300018325968	0	42	-1.0	-47.64	386.78	7.05	-40.59
CC1=CC=C(C2=NC=C(CNC3=CC=C(C(=O)NC(C)C(=O)[O-])C=C3)S2)O1	REAL300018325969	0	45	-1.0	-49.22	400.32	7.01	-42.21
CC1=CC(Br)=CC=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325970	0	42	-1.0	-45.61	368.87	8.45	-37.16
COCCC1=NC=C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)S1	REAL300018325971	0	45	-1.0	-47.28	392.31	4.89	-42.39
CC(NC(=O)C1=CC=C(NCC2=CN(CC(F)(F)F)N=C2)C=C1)C(=O)[O-]	REAL300018325972	0	42	-1.0	-52.30	373.15	6.22	-46.08
CC(NC(=O)C1=CC=C(NCC2=CNN=C2C2=CC=CC=C2F)C=C1)C(=O)[O-]	REAL300018325973	0	46	-1.0	-52.19	393.43	7.04	-45.15
COCCOC1=CC=CC=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325974	0	50	-1.0	-49.16	414.85	6.59	-42.57
CC1=C(Br)C=NC=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325975	0	41	-1.0	-46.80	361.39	6.52	-40.28
C#CCOC1=CC=CC(Cl)=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325976	0	45	-1.0	-49.63	400.30	8.35	-41.28
CC(NC(=O)C1=CC=C(NCC2=NC3=C(CCC3)S2)C=C1)C(=O)[O-]	REAL300018325977	0	42	-1.0	-48.02	361.24	6.24	-41.78
CC(NC(=O)C1=CC=C(NCC2=CN(C)N=C2C2=CC=C(F)C=C2)C=C1)C(=O)[O-]	REAL300018325978	0	49	-1.0	-50.52	413.55	8.96	-41.56
CC1=NN(C2=CC=CC=C2F)C=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325979	0	49	-1.0	-53.80	415.47	8.98	-44.82
CC(NC(=O)C1=CC=C(NCC2=CN(C)N=C2C2=CC=CS2)C=C1)C(=O)[O-]	REAL300018325980	0	46	-1.0	-50.74	401.10	7.76	-42.98
CC1=NN(C2=CC=C(C)C=C2)C=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325981	0	52	-1.0	-50.12	432.17	9.53	-40.59
CC(NC(=O)C1=CC=C(NCC2=CN(C)N=C2C(C)(C)C)C=C1)C(=O)[O-]	REAL300018325982	0	51	-1.0	-48.83	403.73	7.64	-41.19
CC1=CC=C(C2=NN(C)C=C2CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)O1	REAL300018325983	0	49	-1.0	-51.72	417.58	7.36	-44.36
CC(NC(=O)C1=CC=C(NCC2=CC(F)=CC=C2N(C)C)C=C1)C(=O)[O-]	REAL300018325984	0	47	-1.0	-46.24	390.52	6.98	-39.26
CC(NC(=O)C1=CC=C(NCC2=CN=C(C3=CC=CN=C3)S2)C=C1)C(=O)[O-]	REAL300018325985	0	44	-1.0	-48.72	390.47	6.35	-42.37
CC(NC(=O)C1=CC=C(NCC(C)(C)C2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300018325986	0	48	-1.0	-46.22	380.30	8.85	-37.37
CC(CCC1=CC=CC=C1)CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325987	0	51	-1.0	-46.67	410.54	10.02	-36.65
CC1=CC=C(CCCNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=N1	REAL300018325988	0	47	-1.0	-49.34	390.37	7.43	-41.91
COC1=CC=C(CC(C)CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)C=C1F	REAL300018325989	0	52	-1.0	-50.57	424.45	8.51	-42.06
CC(CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1)CC1CCCCC1	REAL300018325990	0	54	-1.0	-44.89	409.59	9.38	-35.51
CC1=C(C)C=C2OC(CNC3=CC=C(C(=O)NC(C)C(=O)[O-])C=C3)=CC2=C1	REAL300018325991	0	48	-1.0	-48.70	396.79	8.80	-39.90
CCC1=NN(C)C(CC)=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325992	0	51	-1.0	-48.33	415.32	7.33	-41.00
CC(NC(=O)C1=CC=C(NCC2=CN=C(C3CCC3)S2)C=C1)C(=O)[O-]	REAL300018325993	0	45	-1.0	-46.71	385.17	7.19	-39.52
CCC1=C2OC(CNC3=CC=C(C(=O)NC(C)C(=O)[O-])C=C3)=CC2=CC=C1	REAL300018325994	0	48	-1.0	-48.61	401.39	9.03	-39.58
CCCC1CCC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)CC1	REAL300018325995	0	54	-1.0	-45.49	406.56	9.17	-36.32
CC(C)C1CCC(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)CC1	REAL300018325996	0	54	-1.0	-45.49	401.89	8.88	-36.61
COCC(C)(C)CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325997	0	45	-1.0	-45.61	359.52	5.49	-40.12
COCC1=C(C)C=C(C)C(CNC2=CC=C(C(=O)NC(C)C(=O)[O-])C=C2)=C1C	REAL300018325998	0	55	-1.0	-46.83	432.98	8.27	-38.56
CC(C)CN1N=CC=C1CNC1=CC=C(C(=O)NC(C)C(=O)[O-])C=C1	REAL300018325999	0	48	-1.0	-46.98	393.97	7.06	-39.92
CC(NC(=O)C1=CC=C(NCC2=CN(CC3CCCO3)N=N2)C=C1)C(=O)[O-]	REAL300018326000	0	49	-1.0	-53.96	405.94	4.64	-49.32
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CC1(C)CC(NC2=CC=C(OCC(=O)[O-])C=C2)CC(C)(C)C1	REAL300018329495	0	48	-1.0	-46.71	356.76	9.42	-37.29
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CC(CCC1=CNC2=CC=CC=C12)NC1=CC=C(OCC(=O)[O-])C=C1	REAL300018329497	0	46	-1.0	-51.19	377.76	10.36	-40.83
COC1=CC=C(CNC2=CC=C(OCC(=O)[O-])C=C2)C(Cl)=C1OC	REAL300018329498	0	41	-1.0	-51.57	360.99	7.68	-43.89
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CC(C)OC1=CC=C(CNC2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300018329501	0	43	-1.0	-48.45	353.92	8.78	-39.67
CCCCCCCOC1=CC=C(CNC2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300018329502	0	55	-1.0	-48.14	443.48	12.08	-36.06
CC(CNC1=CC=C(OCC(=O)[O-])C=C1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018329503	0	54	-1.0	-47.67	418.68	12.33	-35.34
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CC1=CC=C(C2=CC=CC(CNC3=CC=C(OCC(=O)[O-])C=C3)=C2)C=C1	REAL300018329507	0	46	-1.0	-49.07	380.25	12.01	-37.06
COC1=CC=C(Br)C(CNC2=CC=C(OCC(=O)[O-])C=C2)=C1	REAL300018329508	0	37	-1.0	-49.08	332.35	7.80	-41.28
COC1=CC=C(CNC2=CC=C(OCC(=O)[O-])C=C2)C=C1[N+](=O)[O-]	REAL300018329509	0	39	-1.0	-55.81	340.16	8.66	-47.15
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CN1C=C(CNC2=CC=C(OCC(=O)[O-])C=C2)C(C2=CC=NN2C)=N1	REAL300018329990	0	43	-1.0	-54.88	370.19	6.83	-48.05
CC(C)(C)C1=NOC=C1CNC1=CC=C(OCC(=O)[O-])C=C1	REAL300018329991	0	41	-1.0	-49.38	331.17	8.10	-41.28
O=C([O-])COC1=CC=C(NCC2=CC3=CN=CC=C3C=C2)C=C1	REAL300018329992	0	38	-1.0	-50.25	325.63	8.41	-41.84
COC1=CC(CNC2=CC=C(OCC(=O)[O-])C=C2)=CC=C1OCC1CCCO1	REAL300018329993	0	52	-1.0	-53.62	422.31	8.55	-45.07
CC1=CC2=CC=CC(CNC3=CC=C(OCC(=O)[O-])C=C3)=C2O1	REAL300018329994	0	39	-1.0	-50.90	333.87	9.08	-41.82
O=C([O-])COC1=CC=C(NCC2=CC=CC(F)=C2C(F)(F)F)C=C1	REAL300018329995	0	36	-1.0	-51.94	320.14	9.39	-42.55
O=C([O-])COC1=CC=C(NCC2=C(F)C=CC=C2OCC(F)(F)F)C=C1	REAL300018329996	0	40	-1.0	-53.98	359.54	8.70	-45.28
O=C([O-])COC1=CC=C(NCC2=CON=C2C2CCC2)C=C1	REAL300018329997	0	39	-1.0	-49.43	329.33	8.01	-41.42
O=C([O-])COC1=CC=C(NCC2=CC=C(C(F)(F)F)C=C2F)C=C1	REAL300018329998	0	36	-1.0	-48.98	328.93	8.96	-40.02
CC(C)OC1=CC=C(CNC2=CC=C(OCC(=O)[O-])C=C2)C=C1F	REAL300018329999	0	43	-1.0	-50.54	360.15	8.85	-41.69
CC1=NN(C2CCCC2)C(CNC2=CC=C(OCC(=O)[O-])C=C2)=C1	REAL300018330000	0	46	-1.0	-48.74	372.72	8.99	-39.75
CC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1F	REAL300018336323	0	41	-1.0	-48.18	341.05	10.44	-37.74
CC(CC1=CC=C(NCC2=CC(Cl)=CC=C2[N+](=O)[O-])C=C1)C(=O)[O-]	REAL300018336325	0	40	-1.0	-50.75	351.99	10.89	-39.86
CC(CC1=CC=C(NC2CC(C)(C)CC(C)(C)C2)C=C1)C(=O)[O-]	REAL300018336326	0	53	-1.0	-46.02	385.74	11.20	-34.82
CC(CC1=CC=C(NC2CCC3=CC(Br)=CC=C3C2)C=C1)C(=O)[O-]	REAL300018336327	0	45	-1.0	-47.72	374.55	12.05	-35.67
CC(CCC1=CNC2=CC=CC=C12)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336328	0	51	-1.0	-50.25	406.82	12.14	-38.11
COC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C(Cl)=C1OC	REAL300018336329	0	46	-1.0	-51.02	390.73	9.49	-41.53
CC(CC1=CC=C(NCC2=CC=C(C3=CC=CS3)C=C2)C=C1)C(=O)[O-]	REAL300018336330	0	45	-1.0	-47.82	380.88	12.33	-35.49
CC(CC1=CC=C(NCC2=CC3=CC=CC=C3S2)C=C1)C(=O)[O-]	REAL300018336331	0	41	-1.0	-48.21	350.91	11.24	-36.97
CC(C)OC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1	REAL300018336332	0	48	-1.0	-47.55	382.79	10.58	-36.97
CCCCCCCOC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1	REAL300018336333	0	60	-1.0	-47.14	472.36	13.88	-33.26
CC(CNC1=CC=C(CC(C)C(=O)[O-])C=C1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018336334	0	59	-1.0	-47.20	448.36	14.14	-33.06
CC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CC=C1F	REAL300018336335	0	41	-1.0	-47.58	341.04	10.43	-37.15
CC(CC1=CC=C(NCC2=C3NC=CC3=CC=C2)C=C1)C(=O)[O-]	REAL300018336336	0	42	-1.0	-48.73	345.69	9.74	-38.99
CC(CC1=CC=C(NCC2=CSC([N+](=O)[O-])=C2)C=C1)C(=O)[O-]	REAL300018336337	0	37	-1.0	-51.78	334.32	9.53	-42.25
CC(CC1=CC=C(NCC2=CC=CC=C2N2CCOCC2)C=C1)C(=O)[O-]	REAL300018336338	0	51	-1.0	-47.72	400.15	9.11	-38.61
CC(C)CC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1	REAL300018336339	0	50	-1.0	-46.25	394.65	12.39	-33.86
CC1=CC=C(C2=CC=CC(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)=C2)C=C1	REAL300018336340	0	51	-1.0	-48.77	409.94	13.82	-34.95
COC1=CC=C(Br)C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336341	0	42	-1.0	-48.75	362.07	9.59	-39.16
COC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1[N+](=O)[O-]	REAL300018336342	0	44	-1.0	-55.31	369.04	10.44	-44.87
CC(CC1=CC=C(NCC2=CC(Cl)=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300018336343	0	38	-1.0	-46.34	346.92	10.72	-35.62
CC1=CC=CC=C1C1=CC=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336344	0	51	-1.0	-48.26	410.38	13.82	-34.44
CC(CC1=CC=C(NCC2=CC=CC(OC(F)F)=C2)C=C1)C(=O)[O-]	REAL300018336345	0	42	-1.0	-49.97	353.59	9.32	-40.65
CCOC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1OCC	REAL300018336346	0	52	-1.0	-49.81	415.97	10.75	-39.06
CC(C)C1CCC(NC2=CC=C(CC(C)C(=O)[O-])C=C2)CC1	REAL300018336347	0	50	-1.0	-46.28	371.02	11.05	-35.23
CC(CC1=CC=C(NCC2=CC=C(Cl)C(C(F)(F)F)=C2)C=C1)C(=O)[O-]	REAL300018336348	0	41	-1.0	-48.49	365.40	11.12	-37.37
CC(CC1=CC=C(NCC2=CC=C(F)C=C2Br)C=C1)C(=O)[O-]	REAL300018336349	0	38	-1.0	-47.77	339.22	10.30	-37.47
CC(CC1=CC=C(NCC2=CC=C3OC(F)(F)OC3=C2)C=C1)C(=O)[O-]	REAL300018336350	0	41	-1.0	-50.08	353.93	8.84	-41.24
CC(CC1=CC=C(NCC2=CC=NC3=CC=CC=C23)C=C1)C(=O)[O-]	REAL300018336351	0	43	-1.0	-49.43	351.68	9.94	-39.49
CC(CC1=CC=C(NCC2=CC=CC(OC(F)(F)F)=C2)C=C1)C(=O)[O-]	REAL300018336352	0	42	-1.0	-47.67	360.32	9.53	-38.14
CC(CC1=CC=C(NCC2=CC=C(S(C)(=O)=O)C=C2)C=C1)C(=O)[O-]	REAL300018336353	0	44	-1.0	-55.77	374.99	7.26	-48.51
COC1=CC=CC=C1C1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1	REAL300018336354	0	52	-1.0	-49.78	422.53	12.80	-36.98
CC(CCOCC1=CC=CC=C1)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336355	0	51	-1.0	-48.15	408.81	11.38	-36.77
CC(CC1=CC=C(NC2CC(C3=CC=C(Cl)C=C3)C2)C=C1)C(=O)[O-]	REAL300018336356	0	45	-1.0	-47.99	374.35	12.14	-35.85
CC(CC1=CC=C(NCC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)C=C1)C(=O)[O-]	REAL300018336357	0	48	-1.0	-48.19	405.26	13.67	-34.52
CC(CC1=CC=C(NCC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)C=C1)C(=O)[O-]	REAL300018336358	0	48	-1.0	-48.48	405.27	13.66	-34.82
COC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C2=CC=CC=C12	REAL300018336359	0	48	-1.0	-48.82	384.73	11.17	-37.65
CCC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)S1	REAL300018336360	0	41	-1.0	-46.52	347.13	10.38	-36.14
CC(CC1=CC=C(NCC2=NC3=CC=CC=C3N2C)C=C1)C(=O)[O-]	REAL300018336361	0	44	-1.0	-52.47	360.74	10.06	-42.41
CC(CC1=CC=C(NCC2=CC=C3OCCC3=C2)C=C1)C(=O)[O-]	REAL300018336362	0	43	-1.0	-48.63	349.41	9.55	-39.08
CC(CC1=CC=C(NCC2=CSC(Br)=C2)C=C1)C(=O)[O-]	REAL300018336363	0	35	-1.0	-46.51	325.16	9.38	-37.13
CC(CC1=CC=C(NCC2=CC=CC=C2OCC2=CC=NC=C2)C=C1)C(=O)[O-]	REAL300018336364	0	51	-1.0	-51.45	418.63	11.27	-40.18
CC(CC1=CC=C(NCC2=CC=CC=C2OCC2=CC=CN=C2)C=C1)C(=O)[O-]	REAL300018336365	0	51	-1.0	-51.00	418.58	11.24	-39.76
CC(CC1=CC=C(NCC2=CC=C(N3CCCC3)N=C2)C=C1)C(=O)[O-]	REAL300018336366	0	49	-1.0	-49.33	388.25	9.64	-39.69
CC(CC1=CC=C(NCC2=CC=C(N3CCCC3)[NH+]=C2)C=C1)C(=O)[O-]	REAL300018336366	1	50	0.0	-68.65	389.94	9.75	-58.90
CC(CC1=CC=C(NCC2=CC=CC(NS(C)(=O)=O)=C2)C=C1)C(=O)[O-]	REAL300018336367	0	46	-1.0	-53.93	387.09	6.42	-47.51
CC(CC1=CC=C(NCC2=C3C=CNC3=CC=C2)C=C1)C(=O)[O-]	REAL300018336368	0	42	-1.0	-49.83	345.51	9.75	-40.08
CC(CC1=CC=C(NCC2=CC=C3C=CNC3=C2)C=C1)C(=O)[O-]	REAL300018336369	0	42	-1.0	-49.47	344.87	9.73	-39.74
CC(CC1=CC=CS1)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336370	0	41	-1.0	-48.08	344.71	10.36	-37.72
CC(CC1=CC=C(NCC2=CC=CC3=C2OC(F)(F)O3)C=C1)C(=O)[O-]	REAL300018336371	0	41	-1.0	-51.37	353.95	8.82	-42.55
CC1=CC(F)=CC=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336372	0	41	-1.0	-46.98	337.07	10.49	-36.49
CC(CC1=CC=C(NCC2=CC=C3OC(C)(C)CCC3=C2)C=C1)C(=O)[O-]	REAL300018336373	0	52	-1.0	-48.16	404.15	11.53	-36.63
CC(CC(C)(C)C1=CC=CC=C1)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336374	0	53	-1.0	-47.60	396.27	13.21	-34.39
CC(CC1=CC=C(NCC2=CC=CC=C2N(C)C)C=C1)C(=O)[O-]	REAL300018336375	0	46	-1.0	-46.93	366.99	9.54	-37.39
CC(CC1=CC=C(NCC2=CC=CC(C3=CC=CN=C3)=C2)C=C1)C(=O)[O-]	REAL300018336376	0	47	-1.0	-50.50	382.73	11.35	-39.15
CC(CC1=CC=C(NCC2=CC=CC(C3=CC=NC=C3)=C2)C=C1)C(=O)[O-]	REAL300018336377	0	47	-1.0	-50.21	383.75	11.39	-38.82
CC(CC1=CC=C(NCC2=CC=C(N3CC[NH+](C)CC3)C=C2)C=C1)C(=O)[O-]	REAL300018336378	0	56	0.0	-76.34	425.62	10.80	-65.54
CC(CC1=CC=C(NCC2=CC=C(N3CCN(C)CC3)C=C2)C=C1)C(=O)[O-]	REAL300018336378	1	55	-1.0	-47.82	423.52	8.44	-39.38
CC1=NN(C)C(N2CCOCC2)=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336379	0	54	-1.0	-49.24	416.72	7.58	-41.66
CC(CC1=CC=C(NCC2=CC=C(OC3=CN=CC=N3)C=C2)C=C1)C(=O)[O-]	REAL300018336380	0	47	-1.0	-50.94	395.64	8.23	-42.71
CC(CC1=CC=C(NC2CCN(C3=CN=CC=N3)CC2)C=C1)C(=O)[O-]	REAL300018336381	0	48	-1.0	-49.77	375.28	7.73	-42.04
CC(CC1=CC=C(NC2CC[NH+](CC3=CC=C(Cl)C=C3)CC2)C=C1)C(=O)[O-]	REAL300018336382	0	54	0.0	-81.60	426.74	13.23	-68.37
CC(CC1=CC=C(NC2CCN(CC3=CC=C(Cl)C=C3)CC2)C=C1)C(=O)[O-]	REAL300018336382	1	53	-1.0	-47.48	424.31	10.99	-36.49
CC(CC1=CC=C(NC2CC[NH+](CC3=CC=CC=C3Cl)CC2)C=C1)C(=O)[O-]	REAL300018336383	0	54	0.0	-74.84	424.05	13.22	-61.62
CC(CC1=CC=C(NC2CCN(CC3=CC=CC=C3Cl)CC2)C=C1)C(=O)[O-]	REAL300018336383	1	53	-1.0	-47.50	422.88	10.92	-36.58
CC(CC1=CC=C(NC2CC[NH+](CC3=CC=CC=N3)CC2)C=C1)C(=O)[O-]	REAL300018336384	0	53	0.0	-76.62	406.35	10.91	-65.71
CC(CC1=CC=C(NC2CCN(CC3=CC=CC=N3)CC2)C=C1)C(=O)[O-]	REAL300018336384	1	52	-1.0	-50.13	402.82	8.85	-41.28
CC(CC1=CC=C(NCC2=CN(C3=CC=C(F)C=C3)N=C2)C=C1)C(=O)[O-]	REAL300018336385	0	45	-1.0	-50.29	378.75	10.98	-39.31
CC1=NN(C2=CC=C(Cl)C=C2)C(C)=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336386	0	51	-1.0	-49.89	428.41	12.35	-37.54
CC(CC1=CC=C(NCC2=CN(C3=CC=C(Cl)C=C3)N=C2)C=C1)C(=O)[O-]	REAL300018336387	0	45	-1.0	-50.37	389.89	11.46	-38.91
CC1=NN(C2=CC=C(F)C=C2F)C(C)=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336388	0	51	-1.0	-52.15	424.46	12.05	-40.10
CC(CC1=CC=C(NCC2=CN(C(C)(C)C)N=C2)C=C1)C(=O)[O-]	REAL300018336389	0	47	-1.0	-49.72	377.09	9.54	-40.18
CC(CC1=CC=C(NCC2=CC=CC=C2N(C)C2CC[NH+](C)CC2)C=C1)C(=O)[O-]	REAL300018336390	0	62	0.0	-69.76	459.20	12.66	-57.10
CC(CC1=CC=C(NCC2=CC=C(OCC(F)(F)F)C=C2)C=C1)C(=O)[O-]	REAL300018336391	0	45	-1.0	-49.22	384.44	10.40	-38.82
CC(CC1=CC=C(NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=C1)C(=O)[O-]	REAL300018336392	0	58	0.0	-73.50	447.82	12.52	-60.98
CC(CC1=CC=C(NCC2=CC(Cl)=CC=C2OC(F)F)C=C1)C(=O)[O-]	REAL300018336393	0	42	-1.0	-48.87	369.27	9.86	-39.01
CC(CC1=CC=C(NCC2=CC=C(C3=CC=CC(Cl)=C3)S2)C=C1)C(=O)[O-]	REAL300018336394	0	45	-1.0	-48.77	398.09	12.98	-35.79
CC(CC1=CC=C(NCC2=CNN=C2C2=CC=C3OCOC3=C2)C=C1)C(=O)[O-]	REAL300018336395	0	48	-1.0	-53.52	393.15	8.87	-44.65
COC1=CC=CC(C2=NNC=C2CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336396	0	49	-1.0	-52.90	397.42	9.53	-43.37
COC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CC=C1OCC(F)(F)F	REAL300018336397	0	49	-1.0	-51.61	413.69	10.29	-41.32
CC(CC1=CC=C(NCC2=CN=C(N3CCCC3)N=C2)C=C1)C(=O)[O-]	REAL300018336398	0	48	-1.0	-50.34	382.58	9.61	-40.73
CC(CC1=CC=C(NCC2=CC=C(OCC3=CC=NC=C3)C=C2)C=C1)C(=O)[O-]	REAL300018336399	0	51	-1.0	-50.28	419.66	11.23	-39.05
CC(CC1=CC=C(NCC2=CC=CC(OCC3=CC=CC=N3)=C2)C=C1)C(=O)[O-]	REAL300018336400	0	51	-1.0	-50.53	418.36	11.32	-39.21
CC(CC1=CC=C(NCC2=CC=C(OCC[NH+](C)C)C=C2)C=C1)C(=O)[O-]	REAL300018336401	0	54	0.0	-74.29	421.75	11.40	-62.89
CC(C)C1=NN(C)C=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336402	0	47	-1.0	-49.71	378.75	9.34	-40.37
COCCOC1=CC=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336403	0	49	-1.0	-50.74	399.31	9.23	-41.51
COC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1Cl	REAL300018336404	0	42	-1.0	-48.89	359.04	9.56	-39.33
CC(CC1=CC=C(NCC2=CC3=CC(Cl)=CC(Cl)=C3OC2)C=C1)C(=O)[O-]	REAL300018336405	0	44	-1.0	-48.21	392.45	11.26	-36.95
CC(CC1=CC=C(NCC2=CSC(C3=CC=CC=N3)=N2)C=C1)C(=O)[O-]	REAL300018336406	0	43	-1.0	-54.48	373.78	8.62	-45.86
CC(CC1=CC=C(NCC2=CC3=C(C=C2[N+](=O)[O-])OCCO3)C=C1)C(=O)[O-]	REAL300018336407	0	46	-1.0	-52.97	379.71	9.52	-43.45
CC(C)N1C2=CC=CC=C2N=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336408	0	50	-1.0	-51.42	394.90	11.25	-40.17
COC1=NC=C(Br)C=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336409	0	41	-1.0	-47.69	360.91	7.06	-40.63
COC1=NC=CC=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336410	0	41	-1.0	-49.48	339.55	6.45	-43.03
CC(CC1=CC=C(NCC2=CC=C(Br)C=N2)C=C1)C(=O)[O-]	REAL300018336411	0	37	-1.0	-48.06	330.56	8.50	-39.56
CC(CC1=CC=C(NCC2=CN=C(N3CCOCC3)S2)C=C1)C(=O)[O-]	REAL300018336412	0	47	-1.0	-49.02	387.23	7.03	-41.99
CC(CC1=CC=C(NCC2=CC=CC3=NC=CC=C23)C=C1)C(=O)[O-]	REAL300018336413	0	43	-1.0	-49.92	352.28	9.96	-39.96
CC(CC1=CC=C(NCC2=CC=CC(OCC(F)(F)F)=C2)C=C1)C(=O)[O-]	REAL300018336414	0	45	-1.0	-50.03	384.43	10.40	-39.63
CC(CC1=CC=C(NCC2=CC=CC3=C2OCCO3)C=C1)C(=O)[O-]	REAL300018336415	0	44	-1.0	-49.66	356.86	8.89	-40.77
CC(CC1=CC=C(NCC2=CC=CC3=C2OCCCO3)C=C1)C(=O)[O-]	REAL300018336416	0	47	-1.0	-50.28	376.15	9.70	-40.58
CC(CC1=CC=C(NC2CC(C3=CC=CC(Cl)=C3)C2)C=C1)C(=O)[O-]	REAL300018336417	0	45	-1.0	-48.57	374.23	12.13	-36.44
CC(CC1=CC=C(NC2CC(C3=CC=CC(Br)=C3)C2)C=C1)C(=O)[O-]	REAL300018336418	0	45	-1.0	-48.50	378.81	12.23	-36.27
CC(CC1=CC=C(NC2CC(C3=CC=CC=C3Cl)C2)C=C1)C(=O)[O-]	REAL300018336419	0	45	-1.0	-48.58	371.16	12.05	-36.53
CC(CC1=CC=C(NCC2=CN=C(C3=CC=CC=C3)N=C2)C=C1)C(=O)[O-]	REAL300018336420	0	46	-1.0	-50.81	382.67	11.00	-39.81
CC(CC1=CC=C(NCC2=CN=C(N3CCOCC3)N=C2)C=C1)C(=O)[O-]	REAL300018336421	0	49	-1.0	-50.63	391.67	8.10	-42.53
CCCN1C2=CC=CC=C2N=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336422	0	50	-1.0	-51.49	403.23	11.70	-39.79
CCCOC1=CC=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336423	0	48	-1.0	-47.91	386.37	10.73	-37.18
C#CCCOC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1	REAL300018336424	0	47	-1.0	-48.18	392.15	11.28	-36.90
CC(CC1=CC=C(NCC2=CC(C3=CC=CC=C3)=CS2)C=C1)C(=O)[O-]	REAL300018336425	0	45	-1.0	-47.76	379.59	12.28	-35.48
CC(CC1=CC=C(NCC2=CC=C(F)C(C3=CC=CS3)=C2)C=C1)C(=O)[O-]	REAL300018336426	0	45	-1.0	-49.01	390.98	12.51	-36.50
CC1=C2C=C(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)C=NC2=NN1	REAL300018336427	0	43	-1.0	-57.00	356.58	8.23	-48.77
CC(CC1=CC=C(NCC2=CC=CC(OC3CCCC3)=C2)C=C1)C(=O)[O-]	REAL300018336428	0	52	-1.0	-47.92	408.23	11.93	-35.99
CCC1=NC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)S1	REAL300018336429	0	40	-1.0	-47.73	341.73	8.42	-39.31
CC(CC1=CC=C(NCC2=CC=CC=C2N2C=NC=N2)C=C1)C(=O)[O-]	REAL300018336430	0	44	-1.0	-52.64	359.88	12.75	-39.89
CC(CC1=CC=C(NCC2=CN(C)N=C2C2=CC=CN=C2)C=C1)C(=O)[O-]	REAL300018336431	0	47	-1.0	-54.22	385.84	9.73	-44.49
CC(CC1=CC=C(NCC2=CN(C)N=C2C2=CC=NC=C2)C=C1)C(=O)[O-]	REAL300018336432	0	47	-1.0	-52.85	386.05	9.77	-43.08
CC(CC1=CC=C(NCC2=CN=C3C=CC=CN23)C=C1)C(=O)[O-]	REAL300018336433	0	41	-1.0	-51.82	341.20	10.16	-41.66
CC(CC1=CC=C(NCC2=CN=C(N(C)C)S2)C=C1)C(=O)[O-]	REAL300018336434	0	42	-1.0	-49.23	354.85	8.71	-40.52
CC(C)OC1=CC=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336435	0	48	-1.0	-48.56	383.61	10.58	-37.98
CC(CC1=CC=C(NCC2=CN(C)N=C2C2=CC3=CC=CC=C3O2)C=C1)C(=O)[O-]	REAL300018336436	0	51	-1.0	-54.56	425.53	11.57	-42.99
CC1=CC=C(C2=NC(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)=CS2)C=C1	REAL300018336437	0	47	-1.0	-49.61	399.77	11.17	-38.44
CC(C)C1=NC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CS1	REAL300018336438	0	43	-1.0	-48.80	362.09	8.76	-40.04
CC(CC1=CC=C(NCC2=CSC(C3CC3)=N2)C=C1)C(=O)[O-]	REAL300018336439	0	41	-1.0	-48.78	349.97	8.92	-39.86
CC(CC1=CC=C(NCC2=CC=CC(OCC3=CC=CC=C3F)=C2)C=C1)C(=O)[O-]	REAL300018336440	0	52	-1.0	-49.27	429.30	13.18	-36.09
CC(CC1=CC=C(NCC2=CSC(COC3=CC=CC=C3)=N2)C=C1)C(=O)[O-]	REAL300018336441	0	48	-1.0	-51.30	409.93	10.01	-41.29
CCC1=NC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CS1	REAL300018336442	0	40	-1.0	-48.40	341.56	8.16	-40.24
CC(CCC1=CC=CC(F)=C1)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336443	0	47	-1.0	-48.60	381.22	12.16	-36.44
CC1=CC=CC(CCC(C)NC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336444	0	50	-1.0	-47.94	396.94	12.77	-35.17
CC(CCC1=CC=CC(C(F)(F)F)=C1)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336445	0	50	-1.0	-48.86	413.78	13.10	-35.76
CC1=CC=C(CCC(C)NC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1	REAL300018336446	0	50	-1.0	-47.57	396.28	12.76	-34.81
CC(CC1=CC=C(NC2CC[N@@H+](C(C)C3=CC=CC=C3)C2)C=C1)C(=O)[O-]	REAL300018336447	0	54	0.0	-74.48	409.57	12.77	-61.71
CC(CC1=CC=C(NC2CC[N@H+](C(C)C3=CC=CC=C3)C2)C=C1)C(=O)[O-]	REAL300018336447	1	54	0.0	-74.11	409.50	12.65	-61.46
CC(CC1=CC=C(NCC2=CN(C)N=C2C2=CC=C([N+](=O)[O-])C=C2)C=C1)C(=O)[O-]	REAL300018336448	0	50	-1.0	-54.08	418.24	12.18	-41.90
CC(CC1=CC=C(NC2CC[NH+](CC3CC3)CC2)C=C1)C(=O)[O-]	REAL300018336449	0	51	0.0	-74.64	383.68	11.29	-63.35
CC1=CC=C(OCC2=NC(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)=CS2)C=C1	REAL300018336450	0	51	-1.0	-51.29	431.35	10.68	-40.61
CC(C)=CCOC1=CC=C(CCC(C)NC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1	REAL300018336451	0	61	-1.0	-48.99	478.56	14.33	-34.66
CC(CC1=CC=C(NCC2=CSC(C(C)(C)C)=N2)C=C1)C(=O)[O-]	REAL300018336452	0	46	-1.0	-48.67	381.03	9.26	-39.41
CC(CC1=CC=C(NCC2=CSC(C3=CSC=C3)=N2)C=C1)C(=O)[O-]	REAL300018336453	0	41	-1.0	-49.04	369.39	9.43	-39.61
CC(CC1=CC=C(NCC2=CC=C(C3=CC=CC(F)=C3)S2)C=C1)C(=O)[O-]	REAL300018336454	0	45	-1.0	-49.95	388.58	12.57	-37.38
CC(CC1=CC=C(NC2CCN(C3=CC=C(F)C=C3F)CC2)C=C1)C(=O)[O-]	REAL300018336455	0	50	-1.0	-48.45	400.64	10.62	-37.83
CC(CC1=CC=C(NCC2=CC3=NC=CN=C3C=C2)C=C1)C(=O)[O-]	REAL300018336456	0	42	-1.0	-52.47	350.36	8.15	-44.32
CC(CC1=CC=C(NCC2=CC=CC=C2OC2CCCC2)C=C1)C(=O)[O-]	REAL300018336457	0	52	-1.0	-48.00	407.51	11.95	-36.05
CC(CC1=CC=C(NCC2=CN3C=C(Cl)C=CC3=N2)C=C1)C(=O)[O-]	REAL300018336458	0	41	-1.0	-51.02	357.20	10.72	-40.30
CC(CC1=CC=C(NCC2=CN=C(C(C)(C)C)S2)C=C1)C(=O)[O-]	REAL300018336459	0	46	-1.0	-47.64	380.39	9.50	-38.14
CC(C)C[NH+]1CCC(NC2=CC=C(CC(C)C(=O)[O-])C=C2)CC1	REAL300018336460	0	53	0.0	-73.91	389.87	11.23	-62.68
CC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C(C)S1	REAL300018336461	0	41	-1.0	-46.72	345.85	10.23	-36.49
CC1=CC=C(C2=CC=C(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)S2)C=C1	REAL300018336462	0	48	-1.0	-48.47	403.57	13.18	-35.29
CC(CC1=CC=C(NCC2=CC([N+](=O)[O-])=CC=C2OC(F)F)C=C1)C(=O)[O-]	REAL300018336463	0	44	-1.0	-51.87	380.74	10.02	-41.85
COC1=C(Cl)C=C(Cl)C=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336464	0	42	-1.0	-47.19	376.10	10.11	-37.08
C#CCOC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1	REAL300018336465	0	44	-1.0	-49.36	370.65	10.51	-38.85
CC(CC1=CC=C(NCC2=CC=C(OC3=CC(F)=CC(F)=C3)C=C2)C=C1)C(=O)[O-]	REAL300018336466	0	49	-1.0	-47.51	415.02	12.70	-34.81
CCOC1=C(OC)C=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1OC	REAL300018336467	0	53	-1.0	-51.01	427.27	9.77	-41.24
CC(CC1=CC=C(NC2CC[NH+](CC3=CC=NC=C3)CC2)C=C1)C(=O)[O-]	REAL300018336468	0	53	0.0	-83.79	405.16	10.91	-72.88
CC(CC1=CC=C(NC2CC[NH+](C(C)(C)C)CC2)C=C1)C(=O)[O-]	REAL300018336469	0	53	0.0	-69.96	380.00	10.53	-59.43
COCCCOC1=CC=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336470	0	52	-1.0	-50.11	420.85	9.83	-40.28
COC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CC=C1SC	REAL300018336471	0	46	-1.0	-49.52	382.43	10.05	-39.47
CCC(C)OC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CC=C1OC	REAL300018336472	0	55	-1.0	-49.97	433.61	11.27	-38.70
C=C(C)COC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CC=C1OC	REAL300018336473	0	53	-1.0	-50.38	427.24	11.21	-39.17
COC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1OCCC(C)C	REAL300018336474	0	58	-1.0	-49.52	454.68	11.93	-37.59
CC(CC1=CC=C(NC2CC[NH+](CCN3CCOCC3)CC2)C=C1)C(=O)[O-]	REAL300018336475	0	60	0.0	-79.05	439.25	8.24	-70.81
CCOCC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CC=C1OC	REAL300018336476	0	52	-1.0	-49.37	417.91	9.95	-39.42
CC(CC1=CC=C(NCC2=CC(C3=CC=CC=C3)=NN2)C=C1)C(=O)[O-]	REAL300018336477	0	45	-1.0	-50.75	373.76	9.65	-41.10
CCOC1=CC=C([N+](=O)[O-])C=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336478	0	47	-1.0	-51.59	392.03	10.63	-40.96
CC1=NN(C)C(OCC(F)(F)F)=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336479	0	48	-1.0	-51.18	410.93	8.22	-42.96
CCCC(CC1=CC=CC=C1)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336480	0	50	-1.0	-48.36	384.32	12.42	-35.94
CC(CC1=CC=C(NCC2=CN(C3=CC=CC=C3)N=N2)C=C1)C(=O)[O-]	REAL300018336481	0	44	-1.0	-54.31	367.24	9.56	-44.75
CC(CC1=CC=C(NCC2=NC(C3=CC=CC=C3)=CS2)C=C1)C(=O)[O-]	REAL300018336482	0	44	-1.0	-49.96	376.61	10.47	-39.49
CCN1N=C(C)C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1C	REAL300018336483	0	47	-1.0	-50.47	377.00	9.33	-41.14
CC(CCC1=CC=C(C(F)(F)F)C=C1)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336484	0	50	-1.0	-48.38	413.61	13.08	-35.30
C=CCOC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1Cl	REAL300018336485	0	46	-1.0	-48.74	393.80	11.07	-37.67
CC(CC1=CC=C(NCC2=CN=C(C3=CC=CC=C3)S2)C=C1)C(=O)[O-]	REAL300018336486	0	44	-1.0	-49.04	378.58	10.74	-38.30
COCCC(CC1=CC=CC(F)=C1)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336487	0	51	-1.0	-50.42	414.53	11.38	-39.04
CC(C)CCC1CCCC1NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336488	0	53	-1.0	-46.28	399.85	12.10	-34.18
CCCCC1CCCC1NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336489	0	50	-1.0	-46.25	382.28	11.60	-34.65
COC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C2OC(C)CC2=C1	REAL300018336490	0	50	-1.0	-49.46	399.98	9.58	-39.88
CC(CC1=CC=C(NCC2=NN(C)C3=CC=CC=C32)C=C1)C(=O)[O-]	REAL300018336491	0	44	-1.0	-50.60	363.47	9.61	-40.99
CC(CC1=CC=C(NCC2=NNC3=CC=CC=C32)C=C1)C(=O)[O-]	REAL300018336492	0	41	-1.0	-49.85	341.42	8.35	-41.50
CC(CC1=CC=C(NCC2=C3C=CC=CC3=NN2)C=C1)C(=O)[O-]	REAL300018336492	1	41	-1.0	-50.56	340.41	8.32	-42.24
CC(CC1=CC=C(NCC2=CC=C(N(C)C)C(F)=C2)C=C1)C(=O)[O-]	REAL300018336493	0	46	-1.0	-48.86	375.24	9.28	-39.58
CC(CC1=CC=C(NCC2=NC=CN2CC(F)(F)F)C=C1)C(=O)[O-]	REAL300018336494	0	41	-1.0	-52.23	351.52	9.20	-43.03
CC(CC1=CC=C(NC2CC[NH+](C3CCCCC3C)CC2)C=C1)C(=O)[O-]	REAL300018336495	0	60	0.0	-73.63	420.63	12.65	-60.98
CC(C)CC(CC1=CC=CC(Cl)=C1)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336496	0	53	-1.0	-49.55	419.66	14.37	-35.18
CC(CC1=CC=C(NCC2=CSC(C3=CC=C4OCOC4=C3)=N2)C=C1)C(=O)[O-]	REAL300018336497	0	47	-1.0	-50.83	405.22	9.19	-41.64
CC(CC1=CC=C(NCC2=CC=C3OC(C)(C)CC3=C2)C=C1)C(=O)[O-]	REAL300018336498	0	49	-1.0	-48.78	391.74	10.98	-37.80
CC(CC1=CC=C(NCC2=COC(C3=CC=CC=C3)=N2)C=C1)C(=O)[O-]	REAL300018336499	0	44	-1.0	-51.68	370.99	8.16	-43.52
CC(CC1=CC=C(NCC2=CSC(C3=CC=CS3)=N2)C=C1)C(=O)[O-]	REAL300018336500	0	41	-1.0	-50.26	370.75	9.55	-40.71
CC(CC1=CSC=C1)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336501	0	41	-1.0	-47.90	342.62	10.21	-37.69
CC(CC1=CC=C(NCC2CCCCCCC2)C=C1)C(=O)[O-]	REAL300018336502	0	50	-1.0	-46.14	358.42	10.99	-35.15
CC1=CC=CC(C2=NNC=C2CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336503	0	48	-1.0	-50.98	388.53	10.87	-40.11
COC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CC(C(F)(F)F)=C1	REAL300018336504	0	45	-1.0	-48.57	382.56	10.03	-38.54
CC(CC1=CC=C(NCC2=CC=C(Br)C=C2Cl)C=C1)C(=O)[O-]	REAL300018336505	0	38	-1.0	-47.32	350.05	10.77	-36.55
CC(CSC(C)(C)C)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336506	0	47	-1.0	-47.77	373.24	10.73	-37.04
CC(CC1=CC=C(NCC2=CN=C(N(C)C)N2C)C=C1)C(=O)[O-]	REAL300018336507	0	46	-1.0	-49.40	372.19	8.77	-40.63
CC(CC1=CC=C(NCC2=NC(C3=CC=CC=C3)=CN2)C=C1)C(=O)[O-]	REAL300018336508	0	45	-1.0	-52.69	372.38	9.99	-42.70
CC(C)COC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1	REAL300018336509	0	51	-1.0	-47.22	406.47	11.45	-35.77
COCCOC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1	REAL300018336510	0	49	-1.0	-49.68	398.54	9.22	-40.46
CCC(CC1=CC=C(Cl)C=C1Cl)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336511	0	47	-1.0	-48.67	405.14	13.16	-35.51
CC(CC1=CC=C(NCC2CCCC(C)(C)C2)C=C1)C(=O)[O-]	REAL300018336512	0	50	-1.0	-45.58	369.57	10.99	-34.59
CC(CC1=CC=C(NCC2=CC=C(OC(F)F)C(Cl)=C2)C=C1)C(=O)[O-]	REAL300018336513	0	42	-1.0	-50.18	369.62	9.86	-40.32
CC(CC1=CC=C(NCC2=CSC(C3=CC=CC([N+](=O)[O-])=C3)=N2)C=C1)C(=O)[O-]	REAL300018336514	0	46	-1.0	-51.00	406.55	11.16	-39.84
CC1=CC(N(C)C)=CC=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336515	0	49	-1.0	-47.93	382.57	10.82	-37.11
CC(CC1=CC=C(NCC2=CC=C3CCCC3=C2)C=C1)C(=O)[O-]	REAL300018336516	0	45	-1.0	-47.33	359.83	11.65	-35.68
CC1=CC=CC=C1CC(C)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336517	0	47	-1.0	-48.18	368.43	11.73	-36.45
CC1=CC=CC(CC(C)NC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336518	0	47	-1.0	-48.51	374.05	12.00	-36.51
COC1=CC2=C(C=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1)OCO2	REAL300018336519	0	45	-1.0	-50.37	368.74	7.72	-42.65
COC1=CC(Cl)=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1OC	REAL300018336520	0	46	-1.0	-50.09	387.41	9.37	-40.72
COC1=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)SC=C1	REAL300018336521	0	39	-1.0	-48.82	334.46	8.13	-40.69
CC(C)COC1=CC=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336522	0	51	-1.0	-48.22	407.29	11.46	-36.76
CC(CC1=CC=C(NCC2=CC=C(OCCN3CCOCC3)C=C2)C=C1)C(=O)[O-]	REAL300018336523	0	58	-1.0	-49.50	453.53	8.57	-40.93
CC(CC1=CC=C(NCC2=CC=C(F)C3=CC=CC=C23)C=C1)C(=O)[O-]	REAL300018336524	0	44	-1.0	-47.94	361.93	11.85	-36.09
C=CCOC1=C(Cl)C=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1OC	REAL300018336525	0	50	-1.0	-50.07	427.79	11.10	-38.97
COC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1CN1C=CC=N1	REAL300018336526	0	52	-1.0	-52.30	426.41	10.72	-41.58
CC(C)COC1=CC=CC=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336527	0	51	-1.0	-47.97	405.44	11.47	-36.50
CC(CC1=CC=C(NCC2=CC=CC3=C2OC(C)(C)C3)C=C1)C(=O)[O-]	REAL300018336528	0	49	-1.0	-49.62	391.64	10.95	-38.67
CC(CC1=CC=C(NCC2=C(Cl)C=NC=C2Cl)C=C1)C(=O)[O-]	REAL300018336529	0	37	-1.0	-46.68	336.97	8.77	-37.91
CC(CC1=CC=C(NCC2=NC3=C(CCCC3)S2)C=C1)C(=O)[O-]	REAL300018336530	0	44	-1.0	-48.32	362.03	9.46	-38.86
CC(CC1=CC=C(NCC2=CC=NC=C2Br)C=C1)C(=O)[O-]	REAL300018336531	0	37	-1.0	-48.19	327.14	8.47	-39.72
CC(CC1=CC=C(NCC2=CC=NC=C2Cl)C=C1)C(=O)[O-]	REAL300018336532	0	37	-1.0	-48.26	323.26	8.35	-39.91
CC(CC1=CC=C(NCC(C)(C)[NH+]2CCOCC2)C=C1)C(=O)[O-]	REAL300018336533	0	51	0.0	-71.14	368.75	8.53	-62.61
CC(CC1=CC=C(NCC(C)(C)N2CCOCC2)C=C1)C(=O)[O-]	REAL300018336533	1	50	-1.0	-47.22	369.93	6.57	-40.65
CC(CC1=CC=C(NCC2=CC(F)=CC(Br)=C2)C=C1)C(=O)[O-]	REAL300018336534	0	38	-1.0	-47.23	342.03	10.42	-36.81
CC(CC1=CC=C(F)C=C1Cl)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336535	0	44	-1.0	-48.94	370.16	11.44	-37.50
CC(CC1=CC=C(NCC2=CN(C)N=C2C2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300018336536	0	48	-1.0	-51.82	390.93	11.54	-40.28
CC(CC1=CC=C(NCC2=CC=CC(N3C=CC=N3)=C2)C=C1)C(=O)[O-]	REAL300018336537	0	45	-1.0	-52.98	371.92	10.90	-42.08
CC(CC1=CC=C(NCC2=CC=C(C(F)(F)F)C=C2[N+](=O)[O-])C=C1)C(=O)[O-]	REAL300018336538	0	43	-1.0	-52.41	374.33	11.40	-41.01
CC(CC1=CC=C(NCC2=CC3=CC=NC=C3C=C2)C=C1)C(=O)[O-]	REAL300018336539	0	43	-1.0	-49.78	355.32	10.22	-39.56
CC1=C(Br)SC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336540	0	38	-1.0	-46.98	345.82	10.16	-36.82
CC(CC1=CC=C(NCC2=CC=CC3=NNC=C32)C=C1)C(=O)[O-]	REAL300018336541	0	41	-1.0	-51.44	340.45	8.44	-43.00
CC(CC1=CC=C(NCC2=CC=CC3=CNN=C32)C=C1)C(=O)[O-]	REAL300018336542	0	41	-1.0	-53.88	339.82	8.39	-45.49
CC(CC1=CC=C(NCC2=CC3=CC(Br)=CC=C3O2)C=C1)C(=O)[O-]	REAL300018336543	0	41	-1.0	-48.61	363.49	10.86	-37.75
CC(CC1=CC=C(NC2CCN(S(C)(=O)=O)CC2)C=C1)C(=O)[O-]	REAL300018336544	0	46	-1.0	-54.70	369.35	5.74	-48.96
COC1=CC(F)=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336545	0	42	-1.0	-48.07	349.43	9.08	-38.99
CC(CC1=CC=C(NCC2=CN=C(C(C)(C)C)N=C2)C=C1)C(=O)[O-]	REAL300018336546	0	48	-1.0	-48.82	385.12	9.67	-39.15
COC1=CC=CC=C1N1CCC(NC2=CC=C(CC(C)C(=O)[O-])C=C2)CC1	REAL300018336547	0	54	-1.0	-49.09	416.45	9.83	-39.26
CC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C(Cl)=C1	REAL300018336548	0	41	-1.0	-47.38	349.35	10.79	-36.59
COC1=CC=C(OC(F)F)C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336549	0	46	-1.0	-50.37	382.02	8.63	-41.74
CC(CC1=CC=C(NCC2=C(Cl)C=CC=C2OC(F)F)C=C1)C(=O)[O-]	REAL300018336550	0	42	-1.0	-49.09	365.48	9.75	-39.34
CC(CC1=CC=C(NCC2=CC=C([N+](=O)[O-])C(Cl)=C2)C=C1)C(=O)[O-]	REAL300018336551	0	40	-1.0	-51.59	354.18	10.75	-40.84
CC(CC1=CC=C(NCCC2=CC=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300018336552	0	41	-1.0	-47.89	351.74	10.99	-36.90
CC(CC1=CC=C(NC2CCCC2C2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300018336553	0	48	-1.0	-47.76	374.60	12.23	-35.53
CC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CC=C1OC1=CC=CN=C1	REAL300018336554	0	51	-1.0	-50.22	419.62	11.61	-38.61
CC(CC1=CC=C(F)C=C1Br)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336555	0	44	-1.0	-48.98	373.73	11.52	-37.46
CC1=CC=C(C2=NC=C(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)S2)C=C1	REAL300018336556	0	47	-1.0	-48.76	399.97	11.42	-37.34
CC(CC1=CC=C(NCC2=CC(Cl)=CC3=CC=CN=C32)C=C1)C(=O)[O-]	REAL300018336557	0	43	-1.0	-50.01	370.35	10.71	-39.30
CC(CC1=CC=C(NCC2=C(Cl)C=CC3=CC=CN=C32)C=C1)C(=O)[O-]	REAL300018336558	0	43	-1.0	-51.90	367.20	10.64	-41.26
CC(CC1=CC=C(NCC2=CC=C(F)C3=CC=CN=C23)C=C1)C(=O)[O-]	REAL300018336559	0	43	-1.0	-50.00	359.27	10.24	-39.76
CC(CC1=CC=C(NCC2=CC(F)=CC3=CC=CN=C32)C=C1)C(=O)[O-]	REAL300018336560	0	43	-1.0	-50.64	360.86	10.29	-40.35
CC(CC1=CC=C(NCC2=CC=C(Cl)C3=CC=CN=C23)C=C1)C(=O)[O-]	REAL300018336561	0	43	-1.0	-49.64	368.11	10.62	-39.02
CC(CC1=CC=C(NCC2=CC=C(S(C)=O)C=C2)C=C1)C(=O)[O-]	REAL300018336562	0	43	-1.0	-57.49	365.77	8.31	-49.18
CC(CC1=CC=C(NCC2=CC=C([N+](=O)[O-])C=C2Cl)C=C1)C(=O)[O-]	REAL300018336563	0	40	-1.0	-50.13	356.16	10.80	-39.33
CC(C)CCN1C=CC=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336564	0	51	-1.0	-47.50	399.89	12.27	-35.23
CC(CC1=CC=C(NCC2=CC=C(C3=C(F)C=CC=C3F)O2)C=C1)C(=O)[O-]	REAL300018336565	0	45	-1.0	-52.88	389.06	11.80	-41.08
CC1=CC(F)=CC=C1C1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)O1	REAL300018336566	0	48	-1.0	-48.91	401.52	12.38	-36.53
CCC1=CC=C(C2=CC=C(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)O2)C=C1	REAL300018336567	0	51	-1.0	-49.53	417.45	13.08	-36.45
COC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C(OC(F)F)=C1	REAL300018336568	0	46	-1.0	-51.18	381.20	8.62	-42.56
CC(C)C1CC(NC2=CC=C(CC(C)C(=O)[O-])C=C2)CCO1	REAL300018336569	0	48	-1.0	-46.61	360.39	9.37	-37.24
CCN1C=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C(C2=CC=CC=C2)=N1	REAL300018336570	0	51	-1.0	-51.65	412.46	12.41	-39.24
CC(CC1=CC=C(NCC2=CC=C3CCCCC3=C2)C=C1)C(=O)[O-]	REAL300018336571	0	48	-1.0	-46.67	376.21	12.20	-34.47
CC(CC1=CC=C(NC2CCC(C3CCCCC3)CC2)C=C1)C(=O)[O-]	REAL300018336572	0	57	-1.0	-46.04	407.51	13.19	-32.85
CC(C)CC(C)CC(C)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336573	0	52	-1.0	-46.32	388.95	11.56	-34.76
CC1=CC=C(C(C)CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1	REAL300018336574	0	47	-1.0	-47.14	372.01	11.72	-35.42
COC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1C(C)(C)C	REAL300018336575	0	54	-1.0	-47.70	414.99	11.72	-35.98
COCC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)O1	REAL300018336576	0	42	-1.0	-49.38	349.83	7.73	-41.65
CC(CC1=CC=C(NCC2=CC=CC(OC(C)(C)C)=C2)C=C1)C(=O)[O-]	REAL300018336577	0	51	-1.0	-48.74	394.73	10.87	-37.87
CC(CC1=CC=C(NCC(C)C2CCCCC2)C=C1)C(=O)[O-]	REAL300018336578	0	50	-1.0	-45.77	370.43	11.19	-34.58
CC(CC1=CC=C(NCC2=CC=C(S(N)(=O)=O)C=C2)C=C1)C(=O)[O-]	REAL300018336579	0	43	-1.0	-53.97	367.74	4.68	-49.29
CC(CC1=CC=C(NC2CCC3=CC=CC(Cl)=C3C2)C=C1)C(=O)[O-]	REAL300018336580	0	45	-1.0	-49.35	367.56	11.88	-37.47
CCOC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C(C)=C1	REAL300018336581	0	48	-1.0	-47.60	381.98	10.66	-36.94
COC1=CC(C)=CC=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336582	0	45	-1.0	-48.69	364.17	9.74	-38.95
CC(CC1=CC=C(NCC2CCC3=CC=CC=C3C2)C=C1)C(=O)[O-]	REAL300018336583	0	48	-1.0	-48.02	374.81	12.21	-35.81
CC(CC1=CC=C(NCC2=CC(Cl)=CC(Cl)=C2N)C=C1)C(=O)[O-]	REAL300018336584	0	40	-1.0	-46.91	357.37	8.73	-38.18
CC(CC1=CC=C(NC2CCC(C3=CC=C(F)C=C3)C2)C=C1)C(=O)[O-]	REAL300018336585	0	48	-1.0	-48.31	382.42	12.30	-36.01
COCC1=CSC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336586	0	42	-1.0	-47.69	359.07	8.53	-39.16
CCCC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)S1	REAL300018336587	0	44	-1.0	-46.67	369.45	11.19	-35.48
CC(C)N1C=CN=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336588	0	44	-1.0	-49.48	354.37	9.49	-39.99
CC1=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=CC=C1[N+](=O)[O-]	REAL300018336589	0	43	-1.0	-51.31	356.02	11.05	-40.26
CC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CC=C1Br	REAL300018336590	0	41	-1.0	-46.95	353.81	10.92	-36.03
COC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CC=C1Cl	REAL300018336591	0	42	-1.0	-48.69	359.86	9.58	-39.11
COC1=CC=CC(C)=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336592	0	45	-1.0	-48.63	359.50	9.61	-39.02
CC(CC1=CC=C(NCC2=C3OC=CC3=CC=C2)C=C1)C(=O)[O-]	REAL300018336593	0	41	-1.0	-50.28	341.70	10.06	-40.22
CC(CC1=CC=C(NCC2=NN(C3=CC=CC=C3)C=C2)C=C1)C(=O)[O-]	REAL300018336594	0	45	-1.0	-52.18	373.16	10.84	-41.34
CC(CC1=CC=C(NCC2=CN=C(C(F)(F)F)S2)C=C1)C(=O)[O-]	REAL300018336595	0	37	-1.0	-48.32	339.62	8.12	-40.20
CCC1=NN(C)C=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336596	0	44	-1.0	-50.00	359.16	8.80	-41.20
CC(CC1=CC=C(NCC2=NN3CCCCC3=C2)C=C1)C(=O)[O-]	REAL300018336597	0	45	-1.0	-50.70	358.10	9.03	-41.67
COC1=NC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)S1	REAL300018336598	0	38	-1.0	-48.73	331.87	5.36	-43.37
CC(CC1=CC=C(NC2CC3=CC=C(Cl)C=C3C2)C=C1)C(=O)[O-]	REAL300018336599	0	42	-1.0	-47.00	352.62	11.46	-35.54
CC(CC1=CC=C(NCC2=CC3=C(C=N2)OCCO3)C=C1)C(=O)[O-]	REAL300018336600	0	43	-1.0	-50.39	352.89	7.05	-43.34
CC(CC1=CC=C(NCC2=CN=C3C=CC(Cl)=CN23)C=C1)C(=O)[O-]	REAL300018336601	0	41	-1.0	-49.92	357.89	10.66	-39.26
CC1=CC=CN2C(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)=CN=C12	REAL300018336602	0	44	-1.0	-51.28	361.80	10.73	-40.55
CC(CC1=CC=C(NCC2=CN=C(Cl)N2C)C=C1)C(=O)[O-]	REAL300018336603	0	38	-1.0	-49.20	329.88	8.56	-40.64
CC(CC1=CC=C(NCC2=CN=C(Br)N2C)C=C1)C(=O)[O-]	REAL300018336604	0	38	-1.0	-49.21	334.17	8.59	-40.62
CC(CC1=CC=C(NCC2=CN(C3=CC=C(F)C=C3)N=N2)C=C1)C(=O)[O-]	REAL300018336605	0	44	-1.0	-53.64	373.65	9.63	-44.01
CC(CC1=CC=C(NCC2=CC(C(F)(F)F)=NN2)C=C1)C(=O)[O-]	REAL300018336606	0	38	-1.0	-49.71	335.58	7.08	-42.63
CC(CC1=CC=C(NCC2=CC3=C(F)C=CC=C3N2)C=C1)C(=O)[O-]	REAL300018336607	0	42	-1.0	-50.31	351.94	9.71	-40.60
CC(CC1=CC=C(NCC2=CC3=CC=C(F)C=C3N2)C=C1)C(=O)[O-]	REAL300018336608	0	42	-1.0	-48.87	352.61	9.73	-39.14
CCOC1=CC=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=N1	REAL300018336609	0	44	-1.0	-49.73	363.35	7.32	-42.41
CC1=C(Cl)C=CC=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336610	0	41	-1.0	-46.80	344.73	10.86	-35.94
CC(CC1=CC=C(NCC2=CC3=CC=NC=C3S2)C=C1)C(=O)[O-]	REAL300018336611	0	40	-1.0	-48.78	345.64	9.46	-39.32
CC1=CC=CC2=NC=C(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)N21	REAL300018336612	0	44	-1.0	-51.84	354.01	10.75	-41.09
CC(CCC1=NNC2=CC=CC=C21)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336613	0	50	-1.0	-50.97	401.81	10.67	-40.30
C=CCCCCCC(C)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336614	0	50	-1.0	-46.63	392.24	11.98	-34.65
CC1=CC(Cl)=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336615	0	41	-1.0	-46.90	351.66	10.87	-36.03
COCC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1	REAL300018336616	0	45	-1.0	-47.95	368.57	9.44	-38.51
COCC(CC(C)(C)C)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336617	0	50	-1.0	-46.46	377.00	9.72	-36.74
CC(CC1=CC=C(NCC2=CC3=CC=CC(F)=C3N=C2)C=C1)C(=O)[O-]	REAL300018336618	0	43	-1.0	-53.37	361.69	10.17	-43.20
CC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CC2=CC=CN=C12	REAL300018336619	0	46	-1.0	-50.54	375.56	10.93	-39.61
CC(C)C1CCCC(NC2=CC=C(CC(C)C(=O)[O-])C=C2)C1	REAL300018336620	0	50	-1.0	-46.24	366.75	11.35	-34.89
CCCOC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1C	REAL300018336621	0	51	-1.0	-47.35	406.44	11.48	-35.87
COC1=C(C)C=NC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1C	REAL300018336622	0	47	-1.0	-49.32	376.79	8.52	-40.80
COC1=CC2=CC=CC=C2C=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336623	0	48	-1.0	-49.20	387.75	11.31	-37.89
CC(CC1=CC=C(NC2CCCCC23CCCC3)C=C1)C(=O)[O-]	REAL300018336624	0	51	-1.0	-45.92	367.35	11.80	-34.12
CC(CC1=CC=C(NCC2=CC=C(S(C)(=O)=O)S2)C=C1)C(=O)[O-]	REAL300018336625	0	41	-1.0	-55.83	367.44	6.41	-49.42
CC(CC1=CC=C(NCC2=C3N=CC(Br)=CN3N=C2)C=C1)C(=O)[O-]	REAL300018336626	0	40	-1.0	-50.65	357.42	9.24	-41.41
CC(CC1=CC=C(NCC2=CC=C(C3=CC=C(C(C)(C)C)C=C3)O2)C=C1)C(=O)[O-]	REAL300018336627	0	57	-1.0	-49.33	450.67	13.95	-35.38
CC(CC1=CC=C(NCC2=CC=CC(F)=C2N)C=C1)C(=O)[O-]	REAL300018336628	0	40	-1.0	-47.68	331.73	7.75	-39.93
CC(CC1=CC=C(NC2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C=C1)C(=O)[O-]	REAL300018336629	0	57	0.0	-75.29	420.31	12.90	-62.39
CC(CC1=CC=C(NC2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C=C1)C(=O)[O-]	REAL300018336629	1	57	0.0	-74.92	426.55	13.20	-61.72
CCC(C)CN(C)C1=CC=C(F)C=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336630	0	58	-1.0	-47.23	439.69	13.22	-34.01
CCCCCN(C)C1=CC=C(F)C=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336631	0	58	-1.0	-47.01	456.48	12.67	-34.34
CC(CC1=CC=C(NCC2=CC=C(C(F)F)C=C2)C=C1)C(=O)[O-]	REAL300018336632	0	41	-1.0	-48.77	347.67	10.66	-38.11
CC(CC1=CC=C(NCC2=CC3=CC(Cl)=CN=C3O2)C=C1)C(=O)[O-]	REAL300018336633	0	40	-1.0	-51.20	353.75	7.70	-43.50
CC(CC1=CC=C(NCC2=CC=CC3=C2CCC3)C=C1)C(=O)[O-]	REAL300018336634	0	45	-1.0	-46.78	357.75	11.53	-35.25
CC(CC1=CC=C(NCC2=CN(C)N=C2[N+](=O)[O-])C=C1)C(=O)[O-]	REAL300018336635	0	40	-1.0	-57.17	343.40	9.05	-48.12
CC(CC1=CC=C(NCC2=NC(Cl)=CS2)C=C1)C(=O)[O-]	REAL300018336636	0	34	-1.0	-48.96	316.09	7.29	-41.67
COC1=NSC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336637	0	38	-1.0	-48.78	331.67	5.65	-43.13
CC(CC1=CC=C(NCC2=CN=C3C=CC(Br)=CN23)C=C1)C(=O)[O-]	REAL300018336638	0	41	-1.0	-49.73	362.45	10.77	-38.96
CC(CC1=CC=C(NCC2=NC=CC3=CC=CC=C32)C=C1)C(=O)[O-]	REAL300018336639	0	43	-1.0	-50.00	352.04	10.02	-39.98
COC1=CC=CC(Cl)=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336640	0	42	-1.0	-48.95	355.73	9.48	-39.47
CC1=NC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)N1C1=CC=CC=C1	REAL300018336641	0	48	-1.0	-49.19	392.58	11.98	-37.21
CCN(C1=CC=CC=C1)C1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1	REAL300018336642	0	56	-1.0	-48.32	449.15	14.51	-33.81
CCCN1N=C(C)C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1C	REAL300018336643	0	50	-1.0	-49.68	397.69	10.06	-39.62
CCN(CC)C1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1F	REAL300018336644	0	52	-1.0	-48.09	412.78	10.76	-37.33
CCOC1CC(NC2=CC=C(CC(C)C(=O)[O-])C=C2)C12CCCC2	REAL300018336645	0	52	-1.0	-48.04	394.59	10.90	-37.14
COC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C(SC)C=C1OC	REAL300018336646	0	50	-1.0	-50.66	409.83	9.81	-40.85
CC(CC1=CC=C(NC2CCN(C3=CC=C(N(C)C)C=C3)CC2)C=C1)C(=O)[O-]	REAL300018336647	0	58	-1.0	-48.78	435.15	10.63	-38.15
CC(CCC1=CC=CC=C1[N+](=O)[O-])NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336648	0	49	-1.0	-52.95	394.23	12.45	-40.50
CC(CC1=CC=C(NC2CCCC23CCCC3)C=C1)C(=O)[O-]	REAL300018336649	0	48	-1.0	-46.23	352.00	11.30	-34.93
CCCC(CNC1=CC=C(CC(C)C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300018336650	0	50	-1.0	-46.83	391.88	12.50	-34.33
CC(CC1=CC=C(NC2CC(C)CC(C3=CC=CC=C3)C2)C=C1)C(=O)[O-]	REAL300018336651	0	54	-1.0	-47.61	394.48	13.70	-33.91
CC(CC1=CC=C(NCC2=CN=C(C3CC3)O2)C=C1)C(=O)[O-]	REAL300018336652	0	41	-1.0	-49.10	342.18	7.00	-42.10
CC(C)OC1=CC=C(F)C=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336653	0	48	-1.0	-48.59	388.96	10.69	-37.90
CC(CC1=CC=C(NCC2=NC3=CC=C(F)C=C3S2)C=C1)C(=O)[O-]	REAL300018336654	0	40	-1.0	-48.50	351.64	9.23	-39.27
CC(CC1=CC=C(NCC2=CC(F)=CC=C2OC(F)F)C=C1)C(=O)[O-]	REAL300018336655	0	42	-1.0	-49.26	358.95	9.41	-39.85
COC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CC2=CC=CC=C21	REAL300018336656	0	48	-1.0	-49.40	388.80	11.34	-38.06
CCOC1=CN=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336657	0	44	-1.0	-48.85	359.80	8.11	-40.74
CCOC1=CC(F)=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336658	0	45	-1.0	-47.81	371.29	10.00	-37.81
COC1=CC=C(C(C)CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1	REAL300018336659	0	48	-1.0	-48.37	380.09	10.36	-38.01
CC(CC1=CC=C(NCC2=CC(C3CC3)=NN2C)C=C1)C(=O)[O-]	REAL300018336660	0	45	-1.0	-49.30	365.87	9.35	-39.95
CC(CC1=CC=C(NC2CC[N@@H+]3CCCC3C2)C=C1)C(=O)[O-]	REAL300018336661	0	48	0.0	-71.97	356.07	10.21	-61.76
CC(CC1=CC=C(NC2CC[N@H+]3CCCC3C2)C=C1)C(=O)[O-]	REAL300018336661	1	48	0.0	-71.86	353.58	10.46	-61.40
CC(CC1=CC=C(NC2CCC3(CCCCC3)CC2)C=C1)C(=O)[O-]	REAL300018336662	0	54	-1.0	-46.17	383.82	11.80	-34.37
CC(CC1=CC=C(NC(C)C(C)C2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300018336663	0	47	-1.0	-46.85	368.08	11.69	-35.16
CC(CC1=CC=C(NC2CC3=C(C2)C2=CC=CC=C2N3)C=C1)C(=O)[O-]	REAL300018336664	0	46	-1.0	-49.46	367.56	10.94	-38.52
CC(CC1=CC=C(NC2C[N@H+](CC3=CC=CC=C3)CC2C)C=C1)C(=O)[O-]	REAL300018336665	0	54	0.0	-77.80	414.41	12.57	-65.23
CC(CC1=CC=C(NC2C[N@@H+](CC3=CC=CC=C3)CC2C)C=C1)C(=O)[O-]	REAL300018336665	1	54	0.0	-76.96	411.11	12.94	-64.02
COC1=CC=CC2=C(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)C=CC=C12	REAL300018336666	0	48	-1.0	-49.34	385.53	11.20	-38.14
CC(CC1=CC=C(NCC2=CC=NN2CC2CC2)C=C1)C(=O)[O-]	REAL300018336667	0	45	-1.0	-48.08	367.63	9.70	-38.38
CC(CCC1=CC=CN=C1)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336668	0	46	-1.0	-49.56	369.55	10.29	-39.27
CC(C)C1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CC=C1	REAL300018336669	0	47	-1.0	-46.37	373.73	11.63	-34.74
CC(CC1=CC=C(NCC2=CC=C(S(N)(=O)=O)O2)C=C1)C(=O)[O-]	REAL300018336670	0	40	-1.0	-55.74	350.88	2.85	-52.89
CC(CC1=CC=C(NC2CC=C(C3=CC=C(F)C=C3)CC2)C=C1)C(=O)[O-]	REAL300018336671	0	49	-1.0	-47.69	393.96	12.91	-34.78
CC(CC1=CC=C(NC2CCC3(CCOCC3)CC2)C=C1)C(=O)[O-]	REAL300018336672	0	52	-1.0	-47.60	375.36	9.45	-38.15
COC1=CN=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1C	REAL300018336673	0	44	-1.0	-49.33	355.16	7.97	-41.36
CC(CC1=CC=C(NCC2=CC=CC(Cl)=C2N)C=C1)C(=O)[O-]	REAL300018336674	0	40	-1.0	-47.08	340.64	8.23	-38.85
CC(CC1=CC=C(NCCC2=CC=C(F)C=C2Cl)C=C1)C(=O)[O-]	REAL300018336675	0	41	-1.0	-48.38	355.16	10.96	-37.42
CC(CC1=CC=C(NCC2=CC3=CN=CC=C3O2)C=C1)C(=O)[O-]	REAL300018336676	0	40	-1.0	-50.00	336.11	8.49	-41.51
CC(CC1=CC=C(NCC2=CC=C(C(F)(F)F)S2)C=C1)C(=O)[O-]	REAL300018336677	0	38	-1.0	-47.74	345.17	10.03	-37.71
CC1=C2C=C(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)NC2=CC=C1	REAL300018336678	0	45	-1.0	-48.59	366.38	10.28	-38.31
CCOC1CCC(NC2=CC=C(CC(C)C(=O)[O-])C=C2)CC1	REAL300018336679	0	48	-1.0	-47.72	364.34	9.56	-38.16
CC(CC1=CC=C(NCC2=CSC(C(F)(F)F)=C2)C=C1)C(=O)[O-]	REAL300018336680	0	38	-1.0	-47.56	344.13	9.84	-37.72
CCCOC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C(C)=C1	REAL300018336681	0	51	-1.0	-47.78	404.32	11.47	-36.31
COC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1OC1CC1	REAL300018336682	0	50	-1.0	-50.75	404.11	10.60	-40.15
CC(CC1=CC=C(NC2CCC3(CCCC3)CC2)C=C1)C(=O)[O-]	REAL300018336683	0	51	-1.0	-45.88	372.24	11.44	-34.44
CC(CC1=CC=C(NCC2=CC=C(C(F)F)N=C2)C=C1)C(=O)[O-]	REAL300018336684	0	40	-1.0	-49.14	343.75	8.81	-40.33
CC(CC1=CC=C(NC2CCC3=CC=CC=C3CC2)C=C1)C(=O)[O-]	REAL300018336685	0	48	-1.0	-47.20	366.19	11.84	-35.36
CC(CC1=CC=C(NCC2=NC=C(Br)S2)C=C1)C(=O)[O-]	REAL300018336686	0	34	-1.0	-47.37	320.81	7.60	-39.77
CCC1(C)CCC(NC2=CC=C(CC(C)C(=O)[O-])C=C2)CC1	REAL300018336687	0	50	-1.0	-45.86	362.67	10.67	-35.19
CC(CC1=CC=C(NC2CCCC3=CC=CC=C3C2)C=C1)C(=O)[O-]	REAL300018336688	0	48	-1.0	-47.83	367.71	11.92	-35.91
CC(CC1=CC=C(NCC2=CN(C)N=C2C(F)F)C=C1)C(=O)[O-]	REAL300018336689	0	41	-1.0	-52.12	350.75	8.32	-43.80
CC(CC1=CC=C(NC(C)C2CCCCCC2)C=C1)C(=O)[O-]	REAL300018336690	0	50	-1.0	-45.85	362.82	11.19	-34.66
CC(CC1=CC=C(NC(C)C2=CC=C(C3=CC=CC=C3)C=N2)C=C1)C(=O)[O-]	REAL300018336691	0	50	-1.0	-50.36	401.12	12.28	-38.08
CCC1(CC)CCC(NC2=CC=C(CC(C)C(=O)[O-])C=C2)CC1	REAL300018336692	0	53	-1.0	-45.88	377.23	11.16	-34.72
CC(CC1=CC=C(NCC2=CC=CC3=C2CCOC3)C=C1)C(=O)[O-]	REAL300018336693	0	46	-1.0	-47.91	363.35	9.62	-38.29
CC(CC1=CC=C(NCC2CC2C2=CC=C(F)C=C2)C=C1)C(=O)[O-]	REAL300018336694	0	45	-1.0	-48.75	363.59	11.64	-37.11
CC(CC1=COC2=CC=CC=C12)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336695	0	47	-1.0	-52.13	382.45	11.61	-40.52
CC(CC1=CC=C(NCC2=CC=CC(S(N)(=O)=O)=C2)C=C1)C(=O)[O-]	REAL300018336696	0	43	-1.0	-54.68	367.74	4.65	-50.03
CCCN1N=CC=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336697	0	44	-1.0	-48.14	356.67	8.94	-39.20
CC1=CC=C2C=C(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)NC2=C1	REAL300018336698	0	45	-1.0	-48.88	367.61	10.32	-38.56
CC(CC1=CC=C(NCC2=NC=C(C(F)(F)F)S2)C=C1)C(=O)[O-]	REAL300018336699	0	37	-1.0	-47.81	339.97	8.04	-39.77
CC(CC1=CC=C(NCC2=CC=CC(F)=C2OC(F)F)C=C1)C(=O)[O-]	REAL300018336700	0	42	-1.0	-50.76	358.65	9.40	-41.36
CC1=CC=C([N+](=O)[O-])C(C)=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336701	0	46	-1.0	-51.28	373.57	11.39	-39.89
CC(CC1=CC=C(NC2CCCCC(C3=CC=CC=C3)C2)C=C1)C(=O)[O-]	REAL300018336702	0	54	-1.0	-47.02	402.08	13.11	-33.91
CC(CC1=CC=C(NCC2=CC3=CC=CN=C3O2)C=C1)C(=O)[O-]	REAL300018336703	0	40	-1.0	-53.86	336.97	7.20	-46.66
CC1=CC(C)=CC(C2=CC=C(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)C=C2)=C1	REAL300018336704	0	54	-1.0	-48.06	430.53	14.47	-33.59
CC(CC1=CC=C(NC2CCCC2C2=CC=C(Cl)C=C2)C=C1)C(=O)[O-]	REAL300018336705	0	48	-1.0	-47.65	385.80	13.03	-34.62
CC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CC=C1N1C=NC=N1	REAL300018336706	0	47	-1.0	-52.39	383.26	13.19	-39.20
CCC1CCCC(NC2=CC=C(CC(C)C(=O)[O-])C=C2)CC1	REAL300018336707	0	50	-1.0	-45.98	365.34	10.98	-35.00
CC(CC1=CC=C(NC2CCCC(C)(C)CC2)C=C1)C(=O)[O-]	REAL300018336708	0	50	-1.0	-46.02	355.43	10.47	-35.55
CC(CC1=CC=C(NC2CCCC(C(C)(C)C)CC2)C=C1)C(=O)[O-]	REAL300018336709	0	56	-1.0	-45.92	394.68	11.77	-34.15
CC(CC1=CC=C(NCC2=CC3=CC(F)=CC=C3O2)C=C1)C(=O)[O-]	REAL300018336710	0	41	-1.0	-48.65	347.80	10.29	-38.36
CC(CC1=CC=C(NCC2=CC=C(OCC(F)F)C=C2)C=C1)C(=O)[O-]	REAL300018336711	0	45	-1.0	-51.83	377.93	10.26	-41.57
CC(CC1=CC=C(NCC2=CC3=C(C=C2OC(F)F)OCO3)C=C1)C(=O)[O-]	REAL300018336712	0	45	-1.0	-51.64	378.49	8.01	-43.63
COC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C(Br)=C1	REAL300018336713	0	42	-1.0	-48.48	361.49	9.50	-38.98
COCC1=CC=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336714	0	45	-1.0	-48.36	369.38	9.46	-38.90
CC1=NN(C2=CC=C(Cl)C=C2)C=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336715	0	48	-1.0	-50.35	411.21	12.02	-38.33
CC(CC1=CC=C(NCC2=CSC(CN(C)C)=N2)C=C1)C(=O)[O-]	REAL300018336716	0	45	-1.0	-48.43	376.05	6.38	-42.05
CC(CC1=CC=C(NCC2=CC=C(SC3=CC=CC=C3)C=C2)C=C1)C(=O)[O-]	REAL300018336717	0	49	-1.0	-48.12	414.10	13.81	-34.31
CC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C(OC(F)F)C=C1C	REAL300018336718	0	48	-1.0	-49.70	391.59	10.58	-39.12
CCC(CC1=CC=C(OC)C(OC)=C1)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336719	0	55	-1.0	-53.69	433.17	11.45	-42.24
COC1=CC(C)=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1OC	REAL300018336720	0	49	-1.0	-50.29	390.18	9.64	-40.65
CC(CC1=CC=C(NCC2=CC=CC=C2C2CC2)C=C1)C(=O)[O-]	REAL300018336721	0	45	-1.0	-46.94	359.70	11.78	-35.16
CC(CC1=CC=C(NCC2=CC(Cl)=CC(Cl)=C2[N+](=O)[O-])C=C1)C(=O)[O-]	REAL300018336722	0	40	-1.0	-50.44	376.44	11.58	-38.86
CC1=C(Br)C=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)S1	REAL300018336723	0	38	-1.0	-46.40	346.10	10.20	-36.20
CC(CC1=CC=C(NCCC2=CC=C(F)C=C2F)C=C1)C(=O)[O-]	REAL300018336724	0	41	-1.0	-49.20	347.69	10.62	-38.58
CC1=CC(C)=CC(CCNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336725	0	47	-1.0	-47.29	377.83	11.82	-35.47
CC(CC1=CC=C(NCC2=CNN=C2C2=CC=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300018336726	0	45	-1.0	-51.79	383.89	10.72	-41.07
CC(CC1=CC=C(NC2CCCCC2C2=CC=CC=C2Cl)C=C1)C(=O)[O-]	REAL300018336727	0	51	-1.0	-46.94	405.68	13.23	-33.71
COC1=CC=C(CC(C)NC2=CC=C(CC(C)C(=O)[O-])C=C2)C(C)=C1OC	REAL300018336728	0	55	-1.0	-52.35	428.16	11.04	-41.31
COC1=CC=C(N2C=C(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)C=N2)C=C1	REAL300018336729	0	49	-1.0	-51.79	402.59	10.23	-41.56
CC(CCC1=CSC=C1)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336730	0	44	-1.0	-47.23	364.70	11.00	-36.23
COCCC1=CC=C(OCC(C)NC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1	REAL300018336731	0	55	-1.0	-48.79	437.52	10.62	-38.17
CCC(CC1=CC=C(Br)C=C1)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336732	0	47	-1.0	-49.74	394.70	12.85	-36.89
CC1=NN(C2=CC=CC=C2Cl)C=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336733	0	48	-1.0	-52.30	405.77	12.17	-40.13
CC(CC1=CC=C(NCC2=CC=C(N(C)CC3=CC=CS3)C=C2)C=C1)C(=O)[O-]	REAL300018336734	0	53	-1.0	-48.33	434.56	13.10	-35.23
CC(CC1=CC=C(NCC2=C(F)C=NC=C2Br)C=C1)C(=O)[O-]	REAL300018336735	0	37	-1.0	-47.00	332.22	8.47	-38.53
CC(CC1=CC=C(NC2CCCC(C3=CC=C(Cl)C=C3)C2)C=C1)C(=O)[O-]	REAL300018336736	0	51	-1.0	-47.99	404.82	13.59	-34.40
CC(CC1=CC=C(NC2CCCC2C2=CC=C(C(F)(F)F)C=C2)C=C1)C(=O)[O-]	REAL300018336737	0	51	-1.0	-49.24	413.32	13.23	-36.01
CC(CC1=CC=C(NCC2=CNN=C2C2=CSC=C2)C=C1)C(=O)[O-]	REAL300018336738	0	42	-1.0	-50.96	359.17	9.17	-41.79
CC(CC1=CC=C(NCC2=CC(C3=CC=CC=N3)=NN2)C=C1)C(=O)[O-]	REAL300018336739	0	44	-1.0	-52.06	369.70	7.93	-44.13
CC(CC1=CN(C)N=C1)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336740	0	44	-1.0	-51.80	356.48	9.06	-42.74
CC(CC1=CC=C(NCC2=CN=C3C(=C2)C=NN3C)C=C1)C(=O)[O-]	REAL300018336741	0	43	-1.0	-52.44	358.63	8.87	-43.57
CC(CCC1=CC=C(F)C=C1F)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336742	0	47	-1.0	-48.77	386.59	12.18	-36.59
CC(C)SC1=CC=CC(Cl)=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336743	0	48	-1.0	-48.83	403.41	12.43	-36.40
CSC1=CC(Br)=CC=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336744	0	42	-1.0	-47.27	372.46	11.21	-36.06
CC(CC1=CC=C(NCC(C)(C)C[N@H+](C)CC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300018336745	0	59	0.0	-77.30	432.54	13.60	-63.70
CC(CC1=CC=C(NCC(C)(C)C[N@@H+](C)CC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300018336745	1	59	0.0	-77.24	435.51	13.74	-63.50
CCC(CC1=CC=C(C(F)(F)F)C=C1)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336746	0	50	-1.0	-51.41	412.95	13.25	-38.16
COCC(CC1CCOCC1)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336747	0	52	-1.0	-47.80	397.50	8.28	-39.52
CC(CC1=CC=C(NCCCC2=CN(C)N=C2)C=C1)C(=O)[O-]	REAL300018336748	0	44	-1.0	-51.09	359.31	9.04	-42.05
CC(CC1=CC=C(NC2CCCC2C2=CC=CC=C2Cl)C=C1)C(=O)[O-]	REAL300018336749	0	48	-1.0	-49.53	383.70	13.10	-36.43
CC(CC1=CC=C(NCC2=CN=C(N3CCN(C)CC3)N=C2)C=C1)C(=O)[O-]	REAL300018336750	0	53	-1.0	-50.48	417.69	8.03	-42.45
CC(CC1=CC=C(NCC2=CN=C(N3CC[NH+](C)CC3)N=C2)C=C1)C(=O)[O-]	REAL300018336750	1	54	0.0	-76.75	419.77	10.37	-66.38
CC(CC1=CC=C(NC2CC=C(C3=CC=C(Cl)C=C3)CC2)C=C1)C(=O)[O-]	REAL300018336751	0	49	-1.0	-47.54	405.08	13.38	-34.16
CC(CC1=CC=C(NCC2=C(C3CC3)N(C3=CC=CC=C3)N=N2)C=C1)C(=O)[O-]	REAL300018336752	0	51	-1.0	-52.45	406.45	11.51	-40.94
CC(CC1=CC=C(NCC2=NC3=CC(C(F)(F)F)=CC=C3N2C)C=C1)C(=O)[O-]	REAL300018336753	0	47	-1.0	-52.09	398.89	11.03	-41.06
CC(CC1=CC=C(NC2CCCC2C2=CC=CC(C(F)(F)F)=C2)C=C1)C(=O)[O-]	REAL300018336754	0	51	-1.0	-49.06	413.92	13.25	-35.81
CC(CC1=CC=C(NCC2=NC3=C(CC(C)CC3)S2)C=C1)C(=O)[O-]	REAL300018336755	0	47	-1.0	-48.00	382.85	10.05	-37.95
CCC1=CN=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)S1	REAL300018336756	0	40	-1.0	-48.27	342.51	8.45	-39.82
CC(CC1=CC=C(NCC2=CC=CC=C2N2CCCCC2)C=C1)C(=O)[O-]	REAL300018336757	0	53	-1.0	-46.74	409.51	11.58	-35.16
CC(CC1=CC=C(NC2CCC3COCCC3C2)C=C1)C(=O)[O-]	REAL300018336758	0	49	-1.0	-47.04	362.84	9.52	-37.52
CC(CC1=CC=C(NC2CC3(C2)COC(C)(C)C3)C=C1)C(=O)[O-]	REAL300018336759	0	49	-1.0	-47.47	377.04	9.38	-38.09
CC(CC1=CC=C(NC2CC3(C2)COC(C)C3)C=C1)C(=O)[O-]	REAL300018336760	0	46	-1.0	-47.73	356.06	8.69	-39.04
CC(CC1=CC=C(NC2CCOC3=CC=CC=C3C2)C=C1)C(=O)[O-]	REAL300018336761	0	46	-1.0	-47.54	360.96	10.17	-37.37
CC(CC1=CC=C(NC2CCCC3=C(C=CS3)C2)C=C1)C(=O)[O-]	REAL300018336762	0	45	-1.0	-47.43	360.12	11.08	-36.35
CC(CC1=CC=C(NCC2=C3C(=CC=C2)N=CN3C)C=C1)C(=O)[O-]	REAL300018336763	0	44	-1.0	-51.27	354.80	11.17	-40.10
COC1=CC=C(C)C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336764	0	45	-1.0	-48.70	360.97	9.74	-38.96
CC(CC1=CC=C(NCC2=NOC(C3CCC3)=C2)C=C1)C(=O)[O-]	REAL300018336765	0	44	-1.0	-49.16	359.48	9.97	-39.19
CC(CC1=CC=C(NCC2=NOC(C3(C)CC3)=C2)C=C1)C(=O)[O-]	REAL300018336766	0	44	-1.0	-48.76	361.07	9.85	-38.91
CC1=CC(F)=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336767	0	41	-1.0	-47.46	341.33	10.44	-37.02
CC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C(C)=C1C	REAL300018336768	0	47	-1.0	-47.20	366.20	11.56	-35.64
CC(CC1=CC=C(NCC2=CC=CC=C2C(C)(C)C)C=C1)C(=O)[O-]	REAL300018336769	0	50	-1.0	-46.69	373.46	12.33	-34.36
CC(CC1=CC=C(NCC2=CN=C3CCCCCN23)C=C1)C(=O)[O-]	REAL300018336770	0	48	-1.0	-49.90	370.41	10.12	-39.78
COC1=CC=C2SC(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)=CC2=C1	REAL300018336771	0	45	-1.0	-48.95	380.45	10.53	-38.42
CC(CC1=CC=C(NCC2=CON=C2C2CC2)C=C1)C(=O)[O-]	REAL300018336772	0	41	-1.0	-49.07	341.79	9.30	-39.77
CC(CC1=CC=C(NCC2=CC(C3=CC=CC=C3)=NO2)C=C1)C(=O)[O-]	REAL300018336773	0	44	-1.0	-50.97	368.48	10.87	-40.10
CCN1CCC2=CC(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)=CC=C21	REAL300018336774	0	50	-1.0	-47.44	390.36	10.21	-37.23
CC(CC1=CC=C(NC2CCC3(COC(C)(C)C3)CC2)C=C1)C(=O)[O-]	REAL300018336775	0	55	-1.0	-47.80	402.98	10.24	-37.56
CSC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1Cl	REAL300018336776	0	42	-1.0	-48.46	368.74	11.17	-37.29
CC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CC=C1C1CC1	REAL300018336777	0	48	-1.0	-47.08	381.35	12.35	-34.73
COC1=CC=CC2=C1CCCC(NC1=CC=C(CC(C)C(=O)[O-])C=C1)C2	REAL300018336778	0	52	-1.0	-48.89	396.48	11.33	-37.56
CCOC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CC=N1	REAL300018336779	0	44	-1.0	-48.88	362.46	7.36	-41.52
CC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1C1CC1	REAL300018336780	0	48	-1.0	-46.84	379.94	12.33	-34.51
CC1=NN(C2=CC=C(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)C(C)=C2)C=C1	REAL300018336781	0	51	-1.0	-51.72	410.99	12.20	-39.52
CC(CC1=CC=C(NCC2=CC=C(C(F)(F)C(F)(F)F)C=C2)C=C1)C(=O)[O-]	REAL300018336782	0	44	-1.0	-47.25	384.71	11.58	-35.67
CC1=CC(N2C=C(Cl)C=N2)=CC=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336783	0	48	-1.0	-50.21	406.99	12.14	-38.07
CC1=NN(C2=CC=C(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)C=C2)C=C1Cl	REAL300018336784	0	48	-1.0	-50.72	411.23	12.02	-38.70
CC(C)CC1CCCC1NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336785	0	50	-1.0	-46.24	372.57	11.66	-34.58
CC(CC1=CC=C(NCC2=CN=C(C3CCOCC3)O2)C=C1)C(=O)[O-]	REAL300018336786	0	48	-1.0	-50.12	386.61	6.19	-43.93
CC(CC1=CC=C(NCC2=NOC(C3CC3)=C2)C=C1)C(=O)[O-]	REAL300018336787	0	41	-1.0	-49.01	342.09	9.42	-39.59
CC(CC1=CC=C(NCC2=CC=C3OC(C)C(C)C3=C2)C=C1)C(=O)[O-]	REAL300018336788	0	49	-1.0	-48.80	387.72	10.84	-37.96
CC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1OC(F)F	REAL300018336789	0	45	-1.0	-50.61	373.66	10.06	-40.55
CC(C)C1=CC=C(O)C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336790	0	48	-1.0	-47.86	383.80	8.81	-39.05
CC1=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)NN=C1C(F)(F)F	REAL300018336791	0	41	-1.0	-49.52	354.04	7.65	-41.87
CC(CC1=CC=C(NC2CCC3(CCC3)CC2)C=C1)C(=O)[O-]	REAL300018336792	0	48	-1.0	-46.23	359.16	10.95	-35.28
CC(CC1=CC=C(NCC2=NC(C3CC3)=CS2)C=C1)C(=O)[O-]	REAL300018336793	0	41	-1.0	-48.43	349.09	8.91	-39.52
CC(CC1=CC=C(NCC2=CN(CC3CC3)N=N2)C=C1)C(=O)[O-]	REAL300018336794	0	44	-1.0	-53.51	363.04	8.60	-44.91
CC(CC1=CC=C(NCC2=CC=C3CCOC3=C2)C=C1)C(=O)[O-]	REAL300018336795	0	43	-1.0	-49.08	349.37	9.55	-39.53
CC(CC1=CC=C(NCC2=NC3=C(CCCC3)N2)C=C1)C(=O)[O-]	REAL300018336796	0	45	-1.0	-50.73	357.22	8.78	-41.95
CC(CC1=CC=C(NCC2=CC=C3COCCC3=C2)C=C1)C(=O)[O-]	REAL300018336797	0	46	-1.0	-48.38	368.04	9.82	-38.56
CC1=CC=CC(F)=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336798	0	41	-1.0	-48.18	335.83	10.24	-37.94
CC(CC1=CC=C(NCC2=CC=CC=C2C2CCC2)C=C1)C(=O)[O-]	REAL300018336799	0	48	-1.0	-46.78	375.83	12.23	-34.55
CC(CC1=CC=C(NCC2=CN(C)N=C2C2CCOCC2)C=C1)C(=O)[O-]	REAL300018336800	0	52	-1.0	-50.75	411.33	8.85	-41.90
CC(CC1=CC=C(NCC2=CN=CC(C3=CC=CN=C3)=C2)C=C1)C(=O)[O-]	REAL300018336801	0	46	-1.0	-51.18	377.79	9.55	-41.63
CC(CC1=CC=C(NC2CC(COCC3=CC=CC=C3)C2)C=C1)C(=O)[O-]	REAL300018336802	0	52	-1.0	-49.57	415.99	11.84	-37.73
CSC1=CC=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336803	0	42	-1.0	-48.43	354.54	10.75	-37.68
CC(CC1=CC=C(NCC2=CC=NN2C(C)(C)C)C=C1)C(=O)[O-]	REAL300018336804	0	47	-1.0	-48.31	365.13	9.65	-38.66
CC(CC1=CC=C(NC2CCC3=CC(Cl)=CC=C3C2)C=C1)C(=O)[O-]	REAL300018336805	0	45	-1.0	-47.77	369.99	11.95	-35.82
CC(C)C1=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)N(C)N=C1	REAL300018336806	0	47	-1.0	-48.49	376.47	9.20	-39.29
CC(CC1=CC=C(NC2CC(C3=CC=CC=C3Br)C2)C=C1)C(=O)[O-]	REAL300018336807	0	45	-1.0	-48.48	375.17	12.15	-36.33
CCC(NC1=CC=C(CC(C)C(=O)[O-])C=C1)C(C)CC1=CC=CC=C1	REAL300018336808	0	53	-1.0	-48.52	405.09	13.24	-35.28
CC(CC1=CC=C(NCC2=CC=C(CC3CC3)S2)C=C1)C(=O)[O-]	REAL300018336809	0	45	-1.0	-46.38	378.74	11.94	-34.44
CC(CC1=CC=C(NCC2=CC=C(OC3CC3)C=C2)C=C1)C(=O)[O-]	REAL300018336810	0	46	-1.0	-48.17	374.06	10.68	-37.49
CC(CC1=CC=C(NCC2=CC=C(OC(F)(F)F)C=C2F)C=C1)C(=O)[O-]	REAL300018336811	0	42	-1.0	-47.22	365.10	9.52	-37.70
CC(CC1=CC=C(NCC2=CC=CC(C(F)(F)C(F)(F)F)=C2)C=C1)C(=O)[O-]	REAL300018336812	0	44	-1.0	-47.76	384.72	11.58	-36.18
CC1=NC=CN1C1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C(C)=C1	REAL300018336813	0	51	-1.0	-50.56	410.40	12.89	-37.67
CC1=C(C)N(C2=CC=C(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)C=C2)C=N1	REAL300018336814	0	51	-1.0	-51.08	411.23	13.32	-37.76
CC(CC1=CC=C(NCC2=CC=C(C3CC3)C(C3CC3)=C2)C=C1)C(=O)[O-]	REAL300018336815	0	52	-1.0	-46.73	408.47	13.73	-33.00
CC(CC1=CC=C(NCC2=CC=C(CC[NH+](C)C)C=C2)C=C1)C(=O)[O-]	REAL300018336816	0	53	0.0	-76.21	414.40	12.46	-63.75
CC1=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)OC2=CC=C(F)C=C12	REAL300018336817	0	44	-1.0	-48.45	368.21	10.94	-37.51
CC(CC1=CC=C(Cl)C=C1F)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336818	0	44	-1.0	-49.54	371.26	12.02	-37.52
CC(CC1=CC=C(NCC2=CC(C3=CC=CC=C3)=NN2C)C=C1)C(=O)[O-]	REAL300018336819	0	48	-1.0	-50.73	393.62	10.82	-39.91
CCCN1C=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=N1	REAL300018336820	0	44	-1.0	-50.74	360.18	9.06	-41.68
CC(C)N1C=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=N1	REAL300018336821	0	44	-1.0	-50.73	357.42	8.82	-41.91
CC(CC1=CC=C(NCC2=CN=CC(C(C)(C)C)=C2)C=C1)C(=O)[O-]	REAL300018336822	0	49	-1.0	-47.94	385.73	10.23	-37.71
CC(CC1=CC=C(NCC2=NN(CC(F)(F)F)C=C2)C=C1)C(=O)[O-]	REAL300018336823	0	41	-1.0	-54.28	356.64	8.79	-45.49
CC(CC1=CC=C(NCC2=NC3=C(CCCC3)N2C)C=C1)C(=O)[O-]	REAL300018336824	0	48	-1.0	-51.07	376.28	10.36	-40.71
CC(CC1=CC=C(NCC2=CN(C)N=C2C(F)(F)F)C=C1)C(=O)[O-]	REAL300018336825	0	41	-1.0	-52.86	356.89	8.55	-44.31
CC(CC1=CC=C(NCC2=CC3=CC=CC=C3C=N2)C=C1)C(=O)[O-]	REAL300018336826	0	43	-1.0	-50.47	355.47	10.15	-40.32
COC1=NC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CC=C1C	REAL300018336827	0	44	-1.0	-49.49	360.82	7.08	-42.41
CC(CC1=CC=C(NCC2=CC=CC(C(F)F)=C2F)C=C1)C(=O)[O-]	REAL300018336828	0	41	-1.0	-50.79	350.17	10.61	-40.18
CC(CC1=CC=C(NCC2=CC=CC3=C2COCC3)C=C1)C(=O)[O-]	REAL300018336829	0	46	-1.0	-48.82	364.08	9.67	-39.15
CCOC1=CC=C(Cl)C=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336830	0	45	-1.0	-48.23	381.36	10.51	-37.72
CC(CC1=CC=C(NCC2=CNN=C2C2=CC=CC(F)=C2)C=C1)C(=O)[O-]	REAL300018336831	0	45	-1.0	-52.89	374.38	10.31	-42.58
CC(CC1=CC=C(NCC2=CC3=C(CCCC3)O2)C=C1)C(=O)[O-]	REAL300018336832	0	45	-1.0	-48.08	357.78	10.54	-37.54
CCC(C)N1N=CC=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336833	0	47	-1.0	-48.25	375.65	9.50	-38.75
CC(CC1=CC=C(NCC2=CN(C3CCCCC3)N=C2)C=C1)C(=O)[O-]	REAL300018336834	0	51	-1.0	-48.74	398.17	10.74	-38.00
CC(CC1=CC=C(NC2CC3CCCCC3C2)C=C1)C(=O)[O-]	REAL300018336835	0	48	-1.0	-46.25	359.69	11.16	-35.09
COC1=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=CC=C1C(C)(C)C	REAL300018336836	0	54	-1.0	-47.13	405.21	11.85	-35.28
CC(CC1=CC=C(NCC2=NC(Br)=CN2C)C=C1)C(=O)[O-]	REAL300018336837	0	38	-1.0	-51.01	334.88	8.53	-42.48
COC1=CC(C)=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=N1	REAL300018336838	0	44	-1.0	-49.05	358.93	7.13	-41.92
CC(CC1=CC=C(NCC2=NC3=CC=CC=C3S2)C=C1)C(=O)[O-]	REAL300018336839	0	40	-1.0	-50.20	345.17	9.15	-41.05
COC1=CC=CC(C2CC(NC3=CC=C(CC(C)C(=O)[O-])C=C3)C2)=C1	REAL300018336840	0	49	-1.0	-49.36	387.00	10.91	-38.45
CC1=NOC(C2CC(NC3=CC=C(CC(C)C(=O)[O-])C=C3)C2)=N1	REAL300018336841	0	43	-1.0	-51.50	352.83	7.34	-44.16
CC(CC1=CC=C(NC2CC(C3CCOCC3)C2)C=C1)C(=O)[O-]	REAL300018336842	0	49	-1.0	-47.65	375.19	9.58	-38.07
CCCN1C=NC=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336843	0	44	-1.0	-49.32	355.59	10.62	-38.70
CC1=CC(C)=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C(C)=C1Br	REAL300018336844	0	47	-1.0	-47.21	384.63	11.85	-35.36
CC(CC1=CC=C(NCC=CC2=CC=C3OCOC3=C2)C=C1)C(=O)[O-]	REAL300018336845	0	45	-1.0	-51.13	371.41	9.69	-41.44
CC(CC1=CC=C(NCC2=CC=C(CC3CCC3)C=C2)C=C1)C(=O)[O-]	REAL300018336846	0	51	-1.0	-46.26	404.63	13.23	-33.03
COC(F)(F)C(F)(F)C1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1	REAL300018336847	0	48	-1.0	-48.67	409.76	10.49	-38.18
COC1=CC=C(CC(C)NC2=CC=C(CC(C)C(=O)[O-])C=C2)C(C)=C1	REAL300018336848	0	51	-1.0	-50.65	398.69	11.06	-39.59
CCC1=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=NN1CC	REAL300018336849	0	47	-1.0	-49.37	376.30	9.60	-39.77
CC1=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C(C(F)(F)F)=CO1	REAL300018336850	0	41	-1.0	-49.19	354.97	9.49	-39.70
CC(CC1=CC=C(NCC2=CC=CC(C(C)(F)F)=C2)C=C1)C(=O)[O-]	REAL300018336851	0	44	-1.0	-48.33	366.73	11.23	-37.10
CC(CC1=CC=C(NCC2=CC=C(C3=CSC=C3)N=C2)C=C1)C(=O)[O-]	REAL300018336852	0	44	-1.0	-49.90	377.26	10.51	-39.39
CC(CC1=CC=C(NCC2=CNN=C2C2=CN(C)N=C2)C=C1)C(=O)[O-]	REAL300018336853	0	45	-1.0	-54.86	373.53	7.93	-46.93
COC1=CC=C(CCC(C)NC2=CC=C(CC(C)C(=O)[O-])C=C2)C(C)=C1	REAL300018336854	0	54	-1.0	-49.18	419.59	11.85	-37.33
CC(CC1=CC=C(NC2CC3CCCCCC3C2)C=C1)C(=O)[O-]	REAL300018336855	0	51	-1.0	-45.97	374.21	11.68	-34.29
CC(CC1=CC=C(NC2CCC(C)C3=CC=CC=C3C2)C=C1)C(=O)[O-]	REAL300018336856	0	51	-1.0	-47.65	384.17	12.37	-35.28
CC(CC1=CC=C(NCC2=CC=C(C3=CSC=C3)C=C2)C=C1)C(=O)[O-]	REAL300018336857	0	45	-1.0	-47.52	379.08	12.15	-35.37
CCOC1=CC(CCC(C)NC2=CC=C(CC(C)C(=O)[O-])C=C2)=CC=C1O	REAL300018336858	0	55	-1.0	-51.05	437.65	10.15	-40.90
CC(CC1=CC=C(NCC2=CC=CC3=CC(Cl)=CC=C32)C=C1)C(=O)[O-]	REAL300018336859	0	44	-1.0	-47.67	373.08	12.32	-35.35
COC1=C(C)C(C)=C(OC)C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1C	REAL300018336860	0	55	-1.0	-48.70	425.78	10.35	-38.35
CC(CC1=CC=C(NCC2=CC=CC=C2OC2CCCCC2)C=C1)C(=O)[O-]	REAL300018336861	0	55	-1.0	-47.90	423.36	12.51	-35.39
CC(CC1=CC=C(NCC2=CC=C(OC3=CC=CC(Cl)=C3)C=C2)C=C1)C(=O)[O-]	REAL300018336862	0	49	-1.0	-49.21	419.74	13.09	-36.12
C=CCC1=CC=CC=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336863	0	45	-1.0	-47.00	363.88	11.70	-35.30
CC(CC1=CC=C(NCC2=CC=CC=C2COC2CCCCC2)C=C1)C(=O)[O-]	REAL300018336864	0	58	-1.0	-46.80	447.00	13.18	-33.62
COC1=CC=CC(OC2=CC=C(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)C=C2)=C1	REAL300018336865	0	53	-1.0	-49.93	431.71	11.87	-38.06
COC1=CC=CC=C1OC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1	REAL300018336866	0	53	-1.0	-51.53	433.61	12.51	-39.02
COCC1=CC=CC=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336867	0	45	-1.0	-47.60	364.05	9.56	-38.04
CC(CC1=CC=C(NCC2=CC=CC=C2CC2=CC=C(Cl)C=C2)C=C1)C(=O)[O-]	REAL300018336868	0	51	-1.0	-47.28	425.53	14.52	-32.76
CC(CC1=CC=C(NCC2=CC=CC(SC(F)(F)F)=C2)C=C1)C(=O)[O-]	REAL300018336869	0	42	-1.0	-47.35	370.72	11.19	-36.16
CC(CC1=CC=C(NCC2=CC=C3CCOCC3=C2)C=C1)C(=O)[O-]	REAL300018336870	0	46	-1.0	-48.11	367.22	9.79	-38.32
CC1=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)SC2=CC(F)=CC=C12	REAL300018336871	0	44	-1.0	-47.97	374.95	11.81	-36.16
CC(CC1=CC=C(NCC2=CC(C3=CC=NC=C3)=NN2)C=C1)C(=O)[O-]	REAL300018336872	0	44	-1.0	-51.33	368.94	7.89	-43.44
COC1=CC=C(F)C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1OC	REAL300018336873	0	46	-1.0	-50.45	377.82	9.00	-41.45
CCN1C=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C(C2CC2)=N1	REAL300018336874	0	48	-1.0	-50.27	391.61	10.56	-39.71
COC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1OCCO	REAL300018336875	0	50	-1.0	-53.34	406.30	6.77	-46.57
CC(CC1=CC=C(NCC2=CN(C)N=C2C2=CC=NN2C)C=C1)C(=O)[O-]	REAL300018336876	0	48	-1.0	-54.42	399.90	8.64	-45.78
CC(CC1=CC=C(NCC2=CON=C2C(C)(C)C)C=C1)C(=O)[O-]	REAL300018336877	0	46	-1.0	-48.92	360.82	9.90	-39.02
CC(CC1=CC=C(NCC2=CC3=CN=CC=C3C=C2)C=C1)C(=O)[O-]	REAL300018336878	0	43	-1.0	-49.45	354.52	10.19	-39.26
COC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CC=C1OCC1CCCO1	REAL300018336879	0	57	-1.0	-52.93	451.19	10.33	-42.60
CC1=CC2=CC=CC(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)=C2O1	REAL300018336880	0	44	-1.0	-50.07	362.78	10.86	-39.21
CC(CC1=CC=C(NCC2=CC=CC(F)=C2C(F)(F)F)C=C1)C(=O)[O-]	REAL300018336881	0	41	-1.0	-51.02	349.04	11.16	-39.86
CC(CC1=CC=C(NCC2=C(F)C=CC=C2OCC(F)(F)F)C=C1)C(=O)[O-]	REAL300018336882	0	45	-1.0	-52.99	388.43	10.48	-42.51
CC(CC1=CC=C(NCC2=CON=C2C2CCC2)C=C1)C(=O)[O-]	REAL300018336883	0	44	-1.0	-49.12	359.06	9.80	-39.32
CC(CC1=CC=C(NCC2=CC=C(C(F)(F)F)C=C2F)C=C1)C(=O)[O-]	REAL300018336884	0	41	-1.0	-48.47	358.66	10.77	-37.70
CC(C)OC1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1F	REAL300018336885	0	48	-1.0	-50.15	389.83	10.66	-39.49
CC1=NN(C2CCCC2)C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1	REAL300018336886	0	51	-1.0	-48.08	401.61	10.77	-37.31
CC(CC1=CC=C(NCC2=CC=NN2CC(F)F)C=C1)C(=O)[O-]	REAL300018336887	0	41	-1.0	-49.57	342.85	8.88	-40.69
CC(CC1=CC=C(NCC2=CC3=C[NH+]=CC=C3N2)C=C1)C(=O)[O-]	REAL300018336888	0	42	0.0	-72.16	344.41	8.38	-63.78
CC(CC1=CC=C(NCC2=CC3=CNC=CC3=N2)C=C1)C(=O)[O-]	REAL300018336888	1	41	-1.0	-64.49	340.67	8.01	-56.48
CC(CC1=CC=C(NCC2=CN(C3=CC=CC(F)=C3)N=C2)C=C1)C(=O)[O-]	REAL300018336889	0	45	-1.0	-50.51	379.51	11.01	-39.50
CC(CC1=CC=C(NCC2=NN(C3CCC3)C=C2)C=C1)C(=O)[O-]	REAL300018336890	0	45	-1.0	-50.69	362.55	9.40	-41.29
CC(CC1=CC=C(NCC2=NN(CC(F)F)C=C2)C=C1)C(=O)[O-]	REAL300018336891	0	41	-1.0	-54.00	350.58	8.62	-45.38
CC(CC1=CC=C(NCC2=NN(C3CC3(F)F)C=C2)C=C1)C(=O)[O-]	REAL300018336892	0	42	-1.0	-55.25	360.23	9.16	-46.09
CC(CC1=CC=C(NC2CC3CCCC(C3)C2)C=C1)C(=O)[O-]	REAL300018336893	0	48	-1.0	-46.23	346.83	10.60	-35.63
CC(CC1=CC=C(NCC2=CC(Br)=CC3=CC=CN=C32)C=C1)C(=O)[O-]	REAL300018336894	0	43	-1.0	-50.06	374.91	10.80	-39.26
CC(CC1=CC=C(NCC2=NN(C3CCCC3)C=C2)C=C1)C(=O)[O-]	REAL300018336895	0	48	-1.0	-49.78	379.33	10.05	-39.73
CC(CC1=CC=C(NCC2=C3OC=CC3=C(F)C=C2)C=C1)C(=O)[O-]	REAL300018336896	0	41	-1.0	-50.01	347.22	10.10	-39.91
CC(CC1=CC=C(NCC2=C3OC=CC3=CC(Cl)=C2)C=C1)C(=O)[O-]	REAL300018336897	0	41	-1.0	-49.27	358.43	10.57	-38.70
COC1=CC=CC(C[NH+]2CCC(NC3=CC=C(CC(C)C(=O)[O-])C=C3)CC2)=C1	REAL300018336898	0	58	0.0	-79.70	439.14	11.96	-67.74
COC1=CC=C2SC(CNC3=CC=C(CC(C)C(=O)[O-])C=C3)=NC2=C1	REAL300018336899	0	44	-1.0	-51.42	374.70	8.43	-42.99
CC(CC1=CC=C(NCC2=CN=C3C=C(Br)C=CN23)C=C1)C(=O)[O-]	REAL300018336900	0	41	-1.0	-49.66	361.68	10.75	-38.91
CC1=CC(Br)=CC(C)=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336901	0	44	-1.0	-46.27	368.81	11.34	-34.93
CC(CC1=CC=C(NCC2=NN(C)C(C3=CC=CO3)=C2)C=C1)C(=O)[O-]	REAL300018336902	0	45	-1.0	-51.17	375.08	9.01	-42.16
CC(CC1=CC=C(NCC2=C(Cl)C=CC3=C2OCO3)C=C1)C(=O)[O-]	REAL300018336903	0	41	-1.0	-49.24	353.62	8.77	-40.47
CC(CC1=CC=C(NCC2=CC=C(C3CCCCC3)C=C2)C=C1)C(=O)[O-]	REAL300018336904	0	54	-1.0	-46.03	415.35	13.52	-32.51
CC1=NN(C2CCC2)C=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336905	0	48	-1.0	-49.77	383.84	10.07	-39.70
COC1=CC=CC=C1C=CCNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336906	0	46	-1.0	-49.32	372.92	10.36	-38.96
CC(CC1=CC=C(NCC2=CC=C(C3=CC=CC=N3)N=C2)C=C1)C(=O)[O-]	REAL300018336907	0	46	-1.0	-51.63	383.52	10.08	-41.55
CC(CC1=CC=C(NCC2=CC(C3=CC=CO3)=NN2C)C=C1)C(=O)[O-]	REAL300018336908	0	45	-1.0	-51.94	376.85	8.95	-42.99
CC(CC1=CC=C(NC2CCC[N@@H+](C(C)(C)C)C2)C=C1)C(=O)[O-]	REAL300018336909	0	53	0.0	-70.45	376.26	10.94	-59.51
CC(CC1=CC=C(NC2CCC[N@H+](C(C)(C)C)C2)C=C1)C(=O)[O-]	REAL300018336909	1	53	0.0	-70.59	380.05	10.51	-60.08
CC(CC1=CC=C(NCC2=CC=C(CC3=CC=CC=C3)C=C2)C=C1)C(=O)[O-]	REAL300018336910	0	51	-1.0	-47.84	416.29	14.17	-33.67
CC(CC1=CC=C(NC2CC(C3=CC=C(OC(F)(F)F)C=C3)C2)C=C1)C(=O)[O-]	REAL300018336911	0	49	-1.0	-48.68	403.54	11.41	-37.27
CC(CC1=CC=C(NCC2=CC(C3=CC=CC=C3)=CC=N2)C=C1)C(=O)[O-]	REAL300018336912	0	47	-1.0	-49.66	383.05	11.29	-38.37
CC(CC1=CC=C(NCC2=CN(C(C)(C)C)N=C2C(C)(C)C)C=C1)C(=O)[O-]	REAL300018336913	0	59	-1.0	-48.79	446.54	12.27	-36.52
CC1=CC=C(C2CCC(NC3=CC=C(CC(C)C(=O)[O-])C=C3)CC2)C=C1	REAL300018336914	0	54	-1.0	-47.31	413.12	13.41	-33.90
COC1=CC(C)=CC(OC)=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336915	0	49	-1.0	-49.98	391.23	9.10	-40.88
CC(CC1=CC=C(NCC2=CC=C(CF)C=C2)C=C1)C(=O)[O-]	REAL300018336916	0	41	-1.0	-47.93	341.54	10.54	-37.39
CC(CC1=CC=C(NCC2=CC=C(OC(F)(F)F)C(Cl)=C2)C=C1)C(=O)[O-]	REAL300018336917	0	42	-1.0	-47.59	375.54	10.05	-37.54
CC(CC1=CC=C(NCC2=CC=CC(C3CC(F)(F)C3(F)F)=C2)C=C1)C(=O)[O-]	REAL300018336918	0	48	-1.0	-49.65	402.03	12.53	-37.12
CC(CC1=CC=C(NCC2=CC=C3SC=CC3=C2)C=C1)C(=O)[O-]	REAL300018336919	0	41	-1.0	-48.19	351.24	11.10	-37.09
CC(CC1=CC=C(NCC2=CC=C(C3=CC=NC=C3)C=C2)C=C1)C(=O)[O-]	REAL300018336920	0	47	-1.0	-49.52	382.91	11.37	-38.15
CC(CC1=CN(C)N=C1)NC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336921	0	44	-1.0	-51.80	356.48	9.06	-42.74
CC1=CC=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1C(F)(F)F	REAL300018336922	0	44	-1.0	-49.37	361.26	11.72	-37.65
CC(CC1=CC=C(NCC2=CC3=NNC=C3C=C2)C=C1)C(=O)[O-]	REAL300018336923	0	41	-1.0	-54.04	340.57	8.45	-45.59
CCC(C)C1=CC=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=C1	REAL300018336924	0	50	-1.0	-46.29	392.18	12.30	-33.99
CC(CC1=CC=C(NC2CCC3(C2)CCOCC3)C=C1)C(=O)[O-]	REAL300018336925	0	49	-1.0	-47.44	365.09	9.19	-38.25
CC(CC1=CC=C(NCC2=NC=C(CC3=CC=CC=C3)N2C)C=C1)C(=O)[O-]	REAL300018336926	0	51	-1.0	-51.37	412.97	12.20	-39.17
CC(CC1=CC=C(NCC2=CC=CC3=C2CCCC3)C=C1)C(=O)[O-]	REAL300018336927	0	48	-1.0	-46.99	372.83	12.04	-34.95
CC(=CC1=CC(F)=CC(F)=C1)CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336928	0	45	-1.0	-47.66	374.81	11.64	-36.02
COC1=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=CC(Br)=C1F	REAL300018336929	0	42	-1.0	-49.44	370.23	9.75	-39.69
CC(CC1=CC=C(NCC2=CC=C(N3C=CN=N3)C=C2)C=C1)C(=O)[O-]	REAL300018336930	0	44	-1.0	-54.01	365.88	9.62	-44.39
CC1=C(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)C=CC2=CC=CC=C21	REAL300018336931	0	47	-1.0	-48.39	373.65	12.59	-35.80
CC(C)C1=NN(C(C)(C)C)C=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336932	0	56	-1.0	-48.95	438.73	11.35	-37.60
CC(CC1=CC=C(NCC2=CC3=CC=CC=C3C(Br)=C2)C=C1)C(=O)[O-]	REAL300018336933	0	44	-1.0	-48.29	378.07	12.49	-35.80
COC1=C2C=CNC2=CC=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336934	0	46	-1.0	-51.37	374.81	9.09	-42.28
CC(CC1=CC=C(NCC2=CC=C(N3CCC(O)C3)C=C2)C=C1)C(=O)[O-]	REAL300018336935	0	51	-1.0	-48.89	401.10	6.71	-42.18
CCCN1N=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=C1C	REAL300018336936	0	47	-1.0	-49.84	379.14	9.59	-40.25
CC1=CC(CNC2=CC=C(CC(C)C(=O)[O-])C=C2)=CN=C1N1C=CC=N1	REAL300018336937	0	47	-1.0	-51.74	385.89	11.05	-40.69
CC(CC1=CC=C(NC2CCC2CC2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300018336938	0	48	-1.0	-47.34	382.01	12.48	-34.86
CCCN1N=C(C)C=C1CNC1=CC=C(CC(C)C(=O)[O-])C=C1	REAL300018336939	0	47	-1.0	-48.87	379.44	9.54	-39.33
CC(CC1=CC=C(NCC2=CN(C)N=C2C2CCC2)C=C1)C(=O)[O-]	REAL300018336940	0	48	-1.0	-49.69	385.18	10.12	-39.57
CC(CC1=CC=C(NCC2=CN=C(C(C)(C)C)O2)C=C1)C(=O)[O-]	REAL300018336941	0	46	-1.0	-49.27	373.52	7.23	-42.04
COCC1=CC(NCC2=CN(C3=CC=C(F)C(Cl)=C3)N=N2)=CC(C(=O)[O-])=C1	REAL300018336942	0	42	-1.0	-55.70	384.09	7.75	-47.95
COCC1=CC(NC(C)CC2=CC=CC=C2SC)=CC(C(=O)[O-])=C1	REAL300018336943	0	46	-1.0	-57.76	384.83	9.80	-47.96
COCC1=CC(NCC2=CC(Cl)=CC3=C2OCC3)=CC(C(=O)[O-])=C1	REAL300018336944	0	41	-1.0	-55.49	361.11	7.69	-47.80
COCC1=CC(NCC(C)CC2=CC=CC=C2)=CC(C(=O)[O-])=C1	REAL300018336945	0	45	-1.0	-53.31	366.39	9.45	-43.86
COCC1=CC(NCC2=CC=C(OC3=CC=C(OC)C=C3)C=C2)=CC(C(=O)[O-])=C1	REAL300018336946	0	51	-1.0	-54.87	426.82	9.50	-45.37
COCC1=CC(NCC2=CN(C)N=C2C2CCCCC2)=CC(C(=O)[O-])=C1	REAL300018336947	0	52	-1.0	-55.09	415.43	8.89	-46.20
COCC1=CC(NCC2=CN(CC3=CC=CN=C3)N=N2)=CC(C(=O)[O-])=C1	REAL300018336948	0	44	-1.0	-61.23	381.60	5.93	-55.30
CCC1CCCC(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C1	REAL300018336949	0	48	-1.0	-54.48	362.74	8.72	-45.76
COCC1=CC(NCC2=NC=C(C(C)C)S2)=CC(C(=O)[O-])=C1	REAL300018336950	0	41	-1.0	-53.59	357.16	6.70	-46.89
COCC1=CC(NC2CCC(C)(C)CC2C)=CC(C(=O)[O-])=C1	REAL300018336951	0	48	-1.0	-54.99	362.84	8.60	-46.39
COCC1=CC(NCC2=CC=C(OCC(F)(F)F)C(F)=C2)=CC(C(=O)[O-])=C1	REAL300018336952	0	43	-1.0	-56.31	385.75	8.13	-48.18
COCC1=CC(NCC=CC2=CC=C(F)C=C2F)=CC(C(=O)[O-])=C1	REAL300018336953	0	40	-1.0	-55.44	351.56	8.76	-46.68
COCC1=CC(NC2CCC3=CC=CC=C3C2)=CC(C(=O)[O-])=C1	REAL300018336954	0	43	-1.0	-56.67	347.98	9.10	-47.57
CCCCCC(CCCCC)NC1=CC(COC)=CC(C(=O)[O-])=C1	REAL300018336955	0	56	-1.0	-55.85	428.55	10.95	-44.90
COCC1=CC(NC2CCC3=CC=C(OC)C=C3C2)=CC(C(=O)[O-])=C1	REAL300018336956	0	47	-1.0	-59.96	377.31	8.38	-51.58
COCC1=CC(NC(CCC2=CC=CC=C2)CC2=CC=CC=C2)=CC(C(=O)[O-])=C1	REAL300018336957	0	55	-1.0	-54.60	431.39	12.59	-42.01
CCC(CC1=CC=CS1)NC1=CC(COC)=CC(C(=O)[O-])=C1	REAL300018336958	0	42	-1.0	-54.86	350.16	8.35	-46.51
CCC(CC1=CC=C(C)C=C1)NC1=CC(COC)=CC(C(=O)[O-])=C1	REAL300018336959	0	48	-1.0	-56.51	379.29	10.00	-46.51
CCCC(CCC1=CC=CC=C1)NC1=CC(COC)=CC(C(=O)[O-])=C1	REAL300018336960	0	51	-1.0	-55.42	402.45	10.84	-44.58
COCC1=CC(NCC2=C(Br)C=CS2)=CC(C(=O)[O-])=C1	REAL300018336961	0	33	-1.0	-52.94	318.27	6.98	-45.96
COCC1=CC(NCC2=CC(Br)=CC3=C2OCC3)=CC(C(=O)[O-])=C1	REAL300018336962	0	41	-1.0	-55.46	365.67	7.79	-47.67
COCC1=CC(NC(C)CCC2=CC=C3OCOC3=C2)=CC(C(=O)[O-])=C1	REAL300018336963	0	48	-1.0	-58.12	395.93	8.40	-49.72
COCC1=CC(NC(C)CCC2=CC=C(O)C=C2)=CC(C(=O)[O-])=C1	REAL300018336964	0	46	-1.0	-55.94	380.89	6.89	-49.05
COCC1=CC(NC(C)CC2=CC=C(OC)C(OC)=C2)=CC(C(=O)[O-])=C1	REAL300018336965	0	50	-1.0	-59.94	405.63	8.17	-51.77
COCC1=CC(NC(C)CCC2=CC=C(OC(F)F)C=C2)=CC(C(=O)[O-])=C1	REAL300018336966	0	49	-1.0	-57.11	409.12	9.32	-47.79
COCC1=CC(NC(C)CCC2=CC=C(OC)C=C2)=CC(C(=O)[O-])=C1	REAL300018336967	0	49	-1.0	-56.04	399.37	9.04	-47.00
COCC1=CC(NC(C)CCC2=CC=CO2)=CC(C(=O)[O-])=C1	REAL300018336968	0	42	-1.0	-55.76	350.61	7.85	-47.91
COCC1=CC(NC(C)CC2=CC=C(F)C=C2)=CC(C(=O)[O-])=C1	REAL300018336969	0	42	-1.0	-56.79	353.29	9.03	-47.76
COCC1=CC(NC(C)CCN2C=CC=N2)=CC(C(=O)[O-])=C1	REAL300018336970	0	42	-1.0	-54.18	350.86	6.93	-47.25
COCC1=CC(NC(C)CC2=CC=C(Cl)C=C2)=CC(C(=O)[O-])=C1	REAL300018336971	0	42	-1.0	-56.04	363.61	9.49	-46.55
COCC1=CC(NC(C)CCC2=CC=C(F)C=C2)=CC(C(=O)[O-])=C1	REAL300018336972	0	45	-1.0	-54.77	376.27	9.81	-44.96
CC=CCOC1=CC=C(CCC(C)NC2=CC(COC)=CC(C(=O)[O-])=C2)C=C1	REAL300018336973	0	56	-1.0	-55.83	455.83	11.41	-44.42
COCC1=CC(NC(C)CC2CCOCC2)=CC(C(=O)[O-])=C1	REAL300018336974	0	46	-1.0	-54.48	355.75	7.28	-47.20
COCC1=CC(NC(C)CCC2CCCCC2)=CC(C(=O)[O-])=C1	REAL300018336975	0	51	-1.0	-53.73	390.65	9.91	-43.82
COCC1=CC(NC(C)CCC2=CC=CC=C2F)=CC(C(=O)[O-])=C1	REAL300018336976	0	45	-1.0	-54.16	375.45	9.77	-44.39
COCC1=CC(NC2CCCC2CC2=CC=CC=C2)=CC(C(=O)[O-])=C1	REAL300018336977	0	49	-1.0	-54.25	392.67	10.74	-43.51
COCC1=CC(NC2CCCC2C2=CC=C(C)C=C2)=CC(C(=O)[O-])=C1	REAL300018336978	0	49	-1.0	-53.63	384.71	10.82	-42.81
COCC1=CC(NC(C)CC2=CC=C(C(F)(F)F)C=C2)=CC(C(=O)[O-])=C1	REAL300018336979	0	45	-1.0	-56.66	385.51	9.97	-46.69
COCC1=CC(NCCC2=CC=C(C(C)C)C=C2)=CC(C(=O)[O-])=C1	REAL300018336980	0	48	-1.0	-55.07	390.32	10.07	-45.00
COCC1=CC(NC2CCC(C(F)(F)F)CC2)=CC(C(=O)[O-])=C1	REAL300018336981	0	42	-1.0	-53.38	342.39	8.18	-45.20
COCC1=CC(NC2CC(C)C[N@H+](CC3=CC=CC=C3)C2)=CC(C(=O)[O-])=C1	REAL300018336982	0	55	0.0	-77.32	425.67	10.94	-66.38
COCC1=CC(NC2CC(C)C[N@@H+](CC3=CC=CC=C3)C2)=CC(C(=O)[O-])=C1	REAL300018336982	1	55	0.0	-79.49	409.26	11.69	-67.80
COCC1=CC(NCC2=CN3C=C(C)C=CC3=N2)=CC(C(=O)[O-])=C1	REAL300018336983	0	42	-1.0	-59.26	356.96	8.52	-50.74
COCC1=CC(NCC2=CN=C(C3=CC=C(Cl)C=C3)S2)=CC(C(=O)[O-])=C1	REAL300018336984	0	42	-1.0	-52.41	390.35	8.91	-43.50
COCC1=CC(NCC2=C(F)C=CC=C2OC(F)(F)F)=CC(C(=O)[O-])=C1	REAL300018336985	0	40	-1.0	-56.28	358.56	7.24	-49.04
COCC1=CC(NCC2=CC=C3OC=CC3=C2)=CC(C(=O)[O-])=C1	REAL300018336986	0	39	-1.0	-54.92	335.98	7.69	-47.23
COCC1=CC(NCC2=NC=C(CN(C)C)S2)=CC(C(=O)[O-])=C1	REAL300018336987	0	43	-1.0	-53.60	370.45	4.05	-49.55
COCC1=CC(NCC2=NC=C(C[NH+](C)C)S2)=CC(C(=O)[O-])=C1	REAL300018336987	1	44	0.0	-80.13	372.87	6.53	-73.60
COCC1=CC(CNC2=CC(C(=O)[O-])=CC(COC)=C2)=NO1	REAL300018336988	0	39	-1.0	-55.99	339.18	4.55	-51.44
COCC1=CC(NCCC2=CC=C(Cl)C=C2)=CC(C(=O)[O-])=C1	REAL300018336989	0	39	-1.0	-54.85	346.83	8.66	-46.19
COCC1=CC(NCC2=CN(C(C)C)N=N2)=CC(C(=O)[O-])=C1	REAL300018336990	0	41	-1.0	-57.57	345.66	5.24	-52.33
COCC1=CC(NCC2=NOC(CN(C)C)=C2)=CC(C(=O)[O-])=C1	REAL300018336991	0	43	-1.0	-54.77	361.78	4.36	-50.41
COCC1=CC(NCC2=NOC(C[NH+](C)C)=C2)=CC(C(=O)[O-])=C1	REAL300018336991	1	44	0.0	-82.53	364.20	6.85	-75.68
COCC1=CC(NCC2=CN(C3=CC=CC=C3C)N=N2)=CC(C(=O)[O-])=C1	REAL300018336992	0	45	-1.0	-58.12	382.64	8.08	-50.04
COCC1=CC(NCC2=CC=CN=C2N(C)C)=CC(C(=O)[O-])=C1	REAL300018336993	0	43	-1.0	-54.77	359.82	6.16	-48.61
COCC1=CC(NCC2=CC=C[NH+]=C2N(C)C)=CC(C(=O)[O-])=C1	REAL300018336993	1	44	0.0	-72.32	360.63	6.63	-65.69
CCOC1CC(NC2=CC(COC)=CC(C(=O)[O-])=C2)C1SC	REAL300018336994	0	44	-1.0	-60.70	373.34	6.92	-53.78
COCCOCC1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C=C1	REAL300018336995	0	50	-1.0	-55.78	419.14	7.32	-48.46
COCC1=CC(NCC2=C(Cl)C=C(Cl)C=C2N(C)C)=CC(C(=O)[O-])=C1	REAL300018336996	0	44	-1.0	-53.29	392.88	8.25	-45.04
COCC1=CC(NC2CCN(C3=CC=[NH+]C=C3)CC2)=CC(C(=O)[O-])=C1	REAL300018336997	0	48	0.0	-71.42	376.38	6.56	-64.86
COCC1=CC(NCC2=CC=C(C3CCCC3)C=C2)=CC(C(=O)[O-])=C1	REAL300018336998	0	49	-1.0	-52.65	392.14	10.55	-42.10
COCC1=CC(NCC2=CC(F)=CC=C2OC)=CC(C(=O)[O-])=C1	REAL300018336999	0	40	-1.0	-55.26	343.43	6.77	-48.49
COCC1=CC(NC2CC(C)(C3=CC=CC=C3)C2)=CC(C(=O)[O-])=C1	REAL300018337000	0	46	-1.0	-54.21	368.04	9.58	-44.63
COCC1=CC(NCC2=CC=C(C)C(F)=C2)=CC(C(=O)[O-])=C1	REAL300018337611	0	39	-1.0	-53.12	335.32	8.07	-45.05
COCC1=CC(NCC2=CC(Cl)=CC=C2[N+](=O)[O-])=CC(C(=O)[O-])=C1	REAL300018337613	0	38	-1.0	-57.23	347.04	8.56	-48.67
COCC1=CC(NC2CC(C)(C)CC(C)(C)C2)=CC(C(=O)[O-])=C1	REAL300018337614	0	51	-1.0	-55.41	381.12	8.88	-46.53
COCC1=CC(NC2CCC3=CC(Br)=CC=C3C2)=CC(C(=O)[O-])=C1	REAL300018337615	0	43	-1.0	-55.15	369.19	9.71	-45.44
COCC1=CC(NC(C)CCC2=CNC3=CC=CC=C23)=CC(C(=O)[O-])=C1	REAL300018337616	0	49	-1.0	-58.87	401.77	9.79	-49.08
COCC1=CC(NCC2=CC=C(OC)C(OC)=C2Cl)=CC(C(=O)[O-])=C1	REAL300018337617	0	44	-1.0	-56.11	384.97	7.11	-49.00
COCC1=CC(NCC2=CC=C(C3=CC=CS3)C=C2)=CC(C(=O)[O-])=C1	REAL300018337618	0	43	-1.0	-53.59	375.96	9.98	-43.61
COCC1=CC(NCC2=CC3=CC=CC=C3S2)=CC(C(=O)[O-])=C1	REAL300018337619	0	39	-1.0	-53.97	345.98	8.89	-45.08
COCC1=CC(NCC2=CC=C(OC(C)C)C=C2)=CC(C(=O)[O-])=C1	REAL300018337620	0	46	-1.0	-53.37	377.87	8.21	-45.16
CCCCCCCOC1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C=C1	REAL300018337621	0	58	-1.0	-52.95	467.44	11.51	-41.44
COCC1=CC(NCC(C)CC2=CC=C(C(C)(C)C)C=C2)=CC(C(=O)[O-])=C1	REAL300018337622	0	57	-1.0	-53.24	442.65	11.78	-41.46
COCC1=CC(NCC2=CC=C(F)C(C)=C2)=CC(C(=O)[O-])=C1	REAL300018337623	0	39	-1.0	-51.90	335.31	8.06	-43.84
COCC1=CC(NCC2=C3NC=CC3=CC=C2)=CC(C(=O)[O-])=C1	REAL300018337624	0	40	-1.0	-54.05	339.95	7.36	-46.69
COCC1=CC(NCC2=CSC([N+](=O)[O-])=C2)=CC(C(=O)[O-])=C1	REAL300018337625	0	35	-1.0	-54.59	328.64	7.15	-47.44
COCC1=CC(NCC2=CC=CC=C2N2CCOCC2)=CC(C(=O)[O-])=C1	REAL300018337626	0	49	-1.0	-55.35	395.22	6.77	-48.58
COCC1=CC(NCC2=CC=C(CC(C)C)C=C2)=CC(C(=O)[O-])=C1	REAL300018337627	0	48	-1.0	-52.86	389.79	10.05	-42.81
COCC1=CC(NCC2=CC=CC(C3=CC=C(C)C=C3)=C2)=CC(C(=O)[O-])=C1	REAL300018337628	0	49	-1.0	-54.68	404.21	11.44	-43.24
COCC1=CC(NCC2=CC(OC)=CC=C2Br)=CC(C(=O)[O-])=C1	REAL300018337629	0	40	-1.0	-54.78	356.31	7.23	-47.55
COCC1=CC(NCC2=CC=C(OC)C([N+](=O)[O-])=C2)=CC(C(=O)[O-])=C1	REAL300018337630	0	42	-1.0	-58.89	364.12	8.10	-50.79
COCC1=CC(NCC2=CC(Cl)=CC(Cl)=C2)=CC(C(=O)[O-])=C1	REAL300018337631	0	36	-1.0	-50.76	342.06	8.37	-42.39
COCC1=CC(NCC2=CC=CC(C3=CC=CC=C3C)=C2)=CC(C(=O)[O-])=C1	REAL300018337632	0	49	-1.0	-54.47	404.65	11.44	-43.03
COCC1=CC(NCC2=CC=CC(OC(F)F)=C2)=CC(C(=O)[O-])=C1	REAL300018337633	0	40	-1.0	-54.95	347.85	6.94	-48.01
CCOC1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C=C1OCC	REAL300018337634	0	50	-1.0	-54.86	411.05	8.40	-46.46
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COCC1=CC(NCC2=CC(Cl)=CC=C2OC(F)F)=CC(C(=O)[O-])=C1	REAL300018337680	0	40	-1.0	-53.72	363.50	7.48	-46.24
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COCC1=CC(NCC2=CC=C(OCC3=CC=NC=C3)C=C2)=CC(C(=O)[O-])=C1	REAL300018337686	0	49	-1.0	-55.81	414.74	8.88	-46.93
COCC1=CC(NCC2=CC=CC(OCC3=CC=CC=N3)=C2)=CC(C(=O)[O-])=C1	REAL300018337687	0	49	-1.0	-56.36	412.63	8.95	-47.41
COCC1=CC(NCC2=CC=C(OCC[NH+](C)C)C=C2)=CC(C(=O)[O-])=C1	REAL300018337688	0	52	0.0	-80.21	416.83	9.05	-71.16
COCC1=CC(NCC2=CN(C)N=C2C(C)C)=CC(C(=O)[O-])=C1	REAL300018337689	0	45	-1.0	-55.06	373.80	6.99	-48.07
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COCC1=CC(NCC2=CC3=C(C)NN=C3N=C2)=CC(C(=O)[O-])=C1	REAL300018337714	0	41	-1.0	-60.32	351.66	5.88	-54.44
COCC1=CC(NCC2=CC=CC(OC3CCCC3)=C2)=CC(C(=O)[O-])=C1	REAL300018337715	0	50	-1.0	-54.69	402.68	9.56	-45.13
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COCC1=CC(NCC2=CN(C)N=C2C2=CC3=CC=CC=C3O2)=CC(C(=O)[O-])=C1	REAL300018337723	0	49	-1.0	-61.18	420.61	9.22	-51.96
COCC1=CC(NCC2=CSC(C3=CC=C(C)C=C3)=N2)=CC(C(=O)[O-])=C1	REAL300018337724	0	45	-1.0	-55.91	394.84	8.82	-47.09
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COCC1=CC(NCC2=CSC(C3CC3)=N2)=CC(C(=O)[O-])=C1	REAL300018337726	0	39	-1.0	-55.15	345.05	6.57	-48.58
COCC1=CC(NCC2=CC=CC(OCC3=CC=CC=C3F)=C2)=CC(C(=O)[O-])=C1	REAL300018337727	0	50	-1.0	-55.08	423.58	10.81	-44.27
COCC1=CC(NCC2=CSC(COC3=CC=CC=C3)=N2)=CC(C(=O)[O-])=C1	REAL300018337728	0	46	-1.0	-56.45	405.03	7.66	-48.79
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COCC1=CC(NC(C)CCC2=CC=CC(C)=C2)=CC(C(=O)[O-])=C1	REAL300018337731	0	48	-1.0	-54.65	391.27	10.41	-44.24
COCC1=CC(NC(C)CCC2=CC=CC(C(F)(F)F)=C2)=CC(C(=O)[O-])=C1	REAL300018337732	0	48	-1.0	-56.43	408.93	10.76	-45.67
COCC1=CC(NC(C)CCC2=CC=C(C)C=C2)=CC(C(=O)[O-])=C1	REAL300018337733	0	48	-1.0	-54.73	391.27	10.42	-44.31
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COCC1=CC(NC2CCCC2C2=CC=CC=C2)=CC(C(=O)[O-])=C1	REAL300018337842	0	46	-1.0	-56.26	368.85	9.86	-46.40
COCC1=CC(NCC2=CC=C(OC3=CC=CN=C3)C(C)=C2)=CC(C(=O)[O-])=C1	REAL300018337843	0	49	-1.0	-55.93	411.75	9.06	-46.87
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COCC1=CC(NCC2=CC=CN2CCC(C)C)=CC(C(=O)[O-])=C1	REAL300018337853	0	49	-1.0	-53.20	394.06	9.90	-43.30
COCC1=CC(NCC2=CC=C(C3=C(F)C=CC=C3F)O2)=CC(C(=O)[O-])=C1	REAL300018337854	0	43	-1.0	-58.00	383.33	9.42	-48.58
COCC1=CC(NCC2=CC=C(C3=CC=C(F)C=C3C)O2)=CC(C(=O)[O-])=C1	REAL300018337855	0	46	-1.0	-53.12	395.80	10.00	-43.12
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COCC1=CC(NC2CCC(C3CCCCC3)CC2)=CC(C(=O)[O-])=C1	REAL300018337861	0	55	-1.0	-54.86	406.97	10.56	-44.30
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COCC1=CC(NCC2=CC=C(OC)C(C(C)(C)C)=C2)=CC(C(=O)[O-])=C1	REAL300018337864	0	52	-1.0	-53.40	409.27	9.34	-44.06
COCC1=CC=C(CNC2=CC(C(=O)[O-])=CC(COC)=C2)O1	REAL300018337865	0	40	-1.0	-55.16	344.92	5.38	-49.78
COCC1=CC(NCC2=CC=CC(OC(C)(C)C)=C2)=CC(C(=O)[O-])=C1	REAL300018337866	0	49	-1.0	-55.06	388.99	8.50	-46.56
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COCC1=CC(NCC2=CC=C(S(N)(=O)=O)C=C2)=CC(C(=O)[O-])=C1	REAL300018337868	0	41	-1.0	-59.23	362.78	2.32	-56.91
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CCOC1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C(C)=C1	REAL300018337870	0	46	-1.0	-53.32	377.07	8.31	-45.01
COCC1=CC(NCC2=CC=C(C)C=C2OC)=CC(C(=O)[O-])=C1	REAL300018337871	0	43	-1.0	-55.90	358.44	7.36	-48.54
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COCC1=CC(NCC2=CC(Cl)=CC(Cl)=C2N)=CC(C(=O)[O-])=C1	REAL300018337873	0	38	-1.0	-50.39	351.61	6.35	-44.04
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COCC1=CSC(CNC2=CC(C(=O)[O-])=CC(COC)=C2)=C1	REAL300018337875	0	40	-1.0	-54.04	354.12	6.18	-47.86
CCCC1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)S1	REAL300018337876	0	42	-1.0	-52.53	363.69	8.81	-43.72
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COCC1=CC(NCC2=CC=CC([N+](=O)[O-])=C2C)=CC(C(=O)[O-])=C1	REAL300018337878	0	41	-1.0	-54.62	348.40	8.58	-46.04
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COCC1=CC(NCC2=C(C)C=CC=C2OC)=CC(C(=O)[O-])=C1	REAL300018337881	0	43	-1.0	-56.26	354.39	7.26	-49.00
COCC1=CC(NCC2=C3OC=CC3=CC=C2)=CC(C(=O)[O-])=C1	REAL300018337882	0	39	-1.0	-56.74	335.94	7.68	-49.06
COCC1=CC(NCC2=NN(C3=CC=CC=C3)C=C2)=CC(C(=O)[O-])=C1	REAL300018337883	0	43	-1.0	-57.92	367.48	8.47	-49.45
COCC1=CC(NCC2=CN=C(C(F)(F)F)S2)=CC(C(=O)[O-])=C1	REAL300018337884	0	35	-1.0	-50.94	334.66	5.77	-45.17
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COCC1=CC(NCC2=NN3CCCCC3=C2)=CC(C(=O)[O-])=C1	REAL300018337886	0	43	-1.0	-57.04	353.19	6.68	-50.36
COCC1=CC(NCC2=CN=C(OC)S2)=CC(C(=O)[O-])=C1	REAL300018337887	0	36	-1.0	-52.49	326.11	2.98	-49.51
COCC1=CC(NC2CC3=CC=C(Cl)C=C3C2)=CC(C(=O)[O-])=C1	REAL300018337888	0	40	-1.0	-53.48	347.81	9.10	-44.38
COCC1=CC(NCC2=CC3=C(C=N2)OCCO3)=CC(C(=O)[O-])=C1	REAL300018337889	0	41	-1.0	-55.95	348.03	4.70	-51.25
COCC1=CC(NCC2=CN=C3C=CC(Cl)=CN23)=CC(C(=O)[O-])=C1	REAL300018337890	0	39	-1.0	-53.65	352.16	8.29	-45.36
COCC1=CC(NCC2=CN=C3C(C)=CC=CN23)=CC(C(=O)[O-])=C1	REAL300018337891	0	42	-1.0	-55.79	356.88	8.38	-47.41
COCC1=CC(NCC2=CN=C(Cl)N2C)=CC(C(=O)[O-])=C1	REAL300018337892	0	36	-1.0	-52.07	324.93	6.22	-45.85
COCC1=CC(NCC2=CN=C(Br)N2C)=CC(C(=O)[O-])=C1	REAL300018337893	0	36	-1.0	-52.20	329.22	6.24	-45.96
COCC1=CC(NCC2=CN(C3=CC=C(F)C=C3)N=N2)=CC(C(=O)[O-])=C1	REAL300018337894	0	42	-1.0	-56.72	367.91	7.25	-49.47
COCC1=CC(NCC2=CC(C(F)(F)F)=NN2)=CC(C(=O)[O-])=C1	REAL300018337895	0	36	-1.0	-51.24	329.66	4.69	-46.55
COCC1=CC(NCC2=CC3=C(F)C=CC=C3N2)=CC(C(=O)[O-])=C1	REAL300018337896	0	40	-1.0	-54.61	346.99	7.36	-47.25
COCC1=CC(NCC2=CC3=CC=C(F)C=C3N2)=CC(C(=O)[O-])=C1	REAL300018337897	0	40	-1.0	-52.17	346.89	7.35	-44.82
CCOC1=CC=CC(CNC2=CC(COC)=CC(C(=O)[O-])=C2)=N1	REAL300018337898	0	42	-1.0	-54.74	357.62	4.94	-49.80
COCC1=CC(NCC2=CC=CC(Cl)=C2C)=CC(C(=O)[O-])=C1	REAL300018337899	0	39	-1.0	-52.16	339.95	8.32	-43.84
COCC1=CC(NCC2=CC3=CC=NC=C3S2)=CC(C(=O)[O-])=C1	REAL300018337900	0	38	-1.0	-53.24	340.72	7.11	-46.13
COCC1=CC(NCC2=CN=C3C=CC=C(C)N23)=CC(C(=O)[O-])=C1	REAL300018337901	0	42	-1.0	-55.78	348.28	8.39	-47.39
COCC1=CC(NC(C)CCC2=NNC3=CC=CC=C32)=CC(C(=O)[O-])=C1	REAL300018337902	0	48	-1.0	-56.11	396.96	8.33	-47.78
C=CCCCCCC(C)NC1=CC(COC)=CC(C(=O)[O-])=C1	REAL300018337903	0	48	-1.0	-54.29	387.25	9.63	-44.66
COCC1=CC(NCC2=CC(C)=CC(Cl)=C2)=CC(C(=O)[O-])=C1	REAL300018337904	0	39	-1.0	-52.17	346.74	8.53	-43.64
COCC1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C=C1	REAL300018337905	0	43	-1.0	-53.77	363.66	7.09	-46.68
COCC1=CC(NC(COC)CC(C)(C)C)=CC(C(=O)[O-])=C1	REAL300018337906	0	48	-1.0	-52.56	372.10	7.36	-45.20
COCC1=CC(NCC2=CC3=CC=CC(F)=C3N=C2)=CC(C(=O)[O-])=C1	REAL300018337907	0	41	-1.0	-57.00	356.01	7.80	-49.20
COCC1=CC(NCC2=CC3=CC=CN=C3C(C)=C2)=CC(C(=O)[O-])=C1	REAL300018337908	0	44	-1.0	-55.35	369.83	8.56	-46.79
COCC1=CC(NC2CCCC(C(C)C)C2)=CC(C(=O)[O-])=C1	REAL300018337909	0	48	-1.0	-54.61	365.27	8.66	-45.95
CCCOC1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C=C1C	REAL300018337910	0	49	-1.0	-53.21	401.53	9.13	-44.08
COCC1=CC(NCC2=NC=C(C)C(OC)=C2C)=CC(C(=O)[O-])=C1	REAL300018337911	0	45	-1.0	-55.43	371.06	6.14	-49.29
COCC1=CC(NCC2=CC3=CC=CC=C3C=C2OC)=CC(C(=O)[O-])=C1	REAL300018337912	0	46	-1.0	-56.23	382.85	8.97	-47.26
COCC1=CC(NC2CCCCC23CCCC3)=CC(C(=O)[O-])=C1	REAL300018337913	0	49	-1.0	-55.09	362.53	9.37	-45.72
COCC1=CC(NCC2=CC=C(S(C)(=O)=O)S2)=CC(C(=O)[O-])=C1	REAL300018337914	0	39	-1.0	-59.02	361.69	4.03	-54.99
COCC1=CC(NCC2=C3N=CC(Br)=CN3N=C2)=CC(C(=O)[O-])=C1	REAL300018337915	0	38	-1.0	-56.49	352.50	6.89	-49.60
COCC1=CC(NCC2=CC=C(C3=CC=C(C(C)(C)C)C=C3)O2)=CC(C(=O)[O-])=C1	REAL300018337916	0	55	-1.0	-54.14	444.95	11.57	-42.57
COCC1=CC(NCC2=CC=CC(F)=C2N)=CC(C(=O)[O-])=C1	REAL300018337917	0	38	-1.0	-51.96	325.95	5.39	-46.57
COCC1=CC(NC2CC[N@H+](CC3=CC=CC=C3)C(C)C2)=CC(C(=O)[O-])=C1	REAL300018337918	0	55	0.0	-74.86	417.88	11.09	-63.77
COCC1=CC(NC2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)=CC(C(=O)[O-])=C1	REAL300018337918	1	55	0.0	-75.28	417.85	11.09	-64.19
CCC(C)CN(C)C1=CC=C(F)C=C1CNC1=CC(COC)=CC(C(=O)[O-])=C1	REAL300018337919	0	56	-1.0	-53.39	433.93	10.87	-42.52
CCCCCN(C)C1=CC=C(F)C=C1CNC1=CC(COC)=CC(C(=O)[O-])=C1	REAL300018337920	0	56	-1.0	-53.84	451.53	10.32	-43.52
COCC1=CC(NCC2=CC=C(C(F)F)C=C2)=CC(C(=O)[O-])=C1	REAL300018337921	0	39	-1.0	-53.74	340.79	8.23	-45.51
COCC1=CC(NCC2=CC3=CC(Cl)=CN=C3O2)=CC(C(=O)[O-])=C1	REAL300018337922	0	38	-1.0	-54.13	348.01	5.32	-48.81
COCC1=CC(NCC2=CC=CC3=C2CCC3)=CC(C(=O)[O-])=C1	REAL300018337923	0	43	-1.0	-53.59	353.49	9.22	-44.37
COCC1=CC(NCC2=CN(C)N=C2[N+](=O)[O-])=CC(C(=O)[O-])=C1	REAL300018337924	0	38	-1.0	-61.43	338.44	6.71	-54.72
COCC1=CC(NCC2=NC(Cl)=CS2)=CC(C(=O)[O-])=C1	REAL300018337925	0	32	-1.0	-53.00	310.36	4.91	-48.09
COCC1=CC(NCC2=CC(OC)=NS2)=CC(C(=O)[O-])=C1	REAL300018337926	0	36	-1.0	-51.75	325.91	3.28	-48.47
COCC1=CC(NCC2=CN=C3C=CC(Br)=CN23)=CC(C(=O)[O-])=C1	REAL300018337927	0	39	-1.0	-53.32	356.72	8.39	-44.93
COCC1=CC(NCC2=NC=CC3=CC=CC=C32)=CC(C(=O)[O-])=C1	REAL300018337928	0	41	-1.0	-56.16	346.32	7.65	-48.51
COCC1=CC(NCC2=C(Cl)C=CC=C2OC)=CC(C(=O)[O-])=C1	REAL300018337929	0	40	-1.0	-57.73	350.81	7.13	-50.60
COCC1=CC(NCC2=CN=C(C)N2C2=CC=CC=C2)=CC(C(=O)[O-])=C1	REAL300018337930	0	46	-1.0	-54.84	387.62	9.63	-45.21
CCN(C1=CC=CC=C1)C1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C=C1	REAL300018337931	0	54	-1.0	-53.75	443.43	12.13	-41.62
CCCN1N=C(C)C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)=C1C	REAL300018337932	0	48	-1.0	-54.92	393.80	7.75	-47.17
CCN(CC)C1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C=C1F	REAL300018337933	0	50	-1.0	-53.33	407.87	8.42	-44.91
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COCC1=CC(NCC2=CC(OC)=C(OC)C=C2SC)=CC(C(=O)[O-])=C1	REAL300018337935	0	48	-1.0	-56.98	404.93	7.46	-49.52
COCC1=CC(NC2CCN(C3=CC=C(N(C)C)C=C3)CC2)=CC(C(=O)[O-])=C1	REAL300018337936	0	56	-1.0	-56.41	429.47	8.26	-48.15
COCC1=CC(NC(C)CCC2=CC=CC=C2[N+](=O)[O-])=CC(C(=O)[O-])=C1	REAL300018337937	0	47	-1.0	-57.10	385.90	10.17	-46.93
COCC1=CC(NC2CCCC23CCCC3)=CC(C(=O)[O-])=C1	REAL300018337938	0	46	-1.0	-56.49	346.54	9.06	-47.43
CCCC(CNC1=CC(COC)=CC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300018337939	0	48	-1.0	-54.76	386.97	10.15	-44.61
COCC1=CC(NC2CC(C)CC(C3=CC=CC=C3)C2)=CC(C(=O)[O-])=C1	REAL300018337940	0	52	-1.0	-54.22	403.19	11.30	-42.92
COCC1=CC(NCC2=CN=C(C3CC3)O2)=CC(C(=O)[O-])=C1	REAL300018337941	0	39	-1.0	-53.40	337.31	4.66	-48.74
COCC1=CC(NCC2=CC(F)=CC=C2OC(C)C)=CC(C(=O)[O-])=C1	REAL300018337942	0	46	-1.0	-55.17	383.20	8.32	-46.85
COCC1=CC(NCC2=NC3=CC=C(F)C=C3S2)=CC(C(=O)[O-])=C1	REAL300018337943	0	38	-1.0	-53.00	346.68	6.87	-46.13
COCC1=CC(NCC2=CC(F)=CC=C2OC(F)F)=CC(C(=O)[O-])=C1	REAL300018337944	0	40	-1.0	-54.01	353.18	7.04	-46.97
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CC(C)=CCCC(C)[NH2+]CCC1=CC=C(OCC(=O)[O-])C=C1	REAL300018338939	0	49	0.0	-78.21	383.07	10.99	-67.22
CC1(C)CC([NH2+]CCC2=CC=C(OCC(=O)[O-])C=C2)CC(C)(C)C1	REAL300018338940	0	55	0.0	-80.15	403.77	11.18	-68.97
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CCC1=CC=C(OCC(=O)[O-])C=C1	REAL300018338941	0	53	0.0	-84.47	422.71	12.06	-72.41
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CC(C)OC1=CC=C(C[NH2+]CCC2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300018338945	0	50	0.0	-83.28	403.12	10.73	-72.55
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CC(C[NH2+]CCC1=CC=C(OCC(=O)[O-])C=C1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018338947	0	61	0.0	-81.39	466.81	14.24	-67.15
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CC(C)CC1=CC=C(C[NH2+]CCC2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300018338954	0	52	0.0	-80.26	414.99	12.57	-67.69
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CCOC1=CC=C(C[NH2+]CCC2=CC=C(OCC(=O)[O-])C=C2)C=C1OCC	REAL300018338963	0	54	0.0	-87.56	436.29	10.92	-76.64
CC(C)C1CCC([NH2+]CCC2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300018338964	0	52	0.0	-77.66	382.19	11.21	-66.45
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COC1=CC=CC=C1C1=CC=C(C[NH2+]CCC2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300018338971	0	54	0.0	-84.24	442.05	12.95	-71.29
CC(CCOCC1=CC=CC=C1)[NH2+]CCC1=CC=C(OCC(=O)[O-])C=C1	REAL300018338972	0	53	0.0	-81.14	424.83	11.29	-69.85
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CC(C)CCCC(C)[NH2+]CCC1=CC=C(OCC(=O)[O-])C=C1	REAL300018338976	0	51	0.0	-77.51	391.46	11.05	-66.46
COC1=CC=C(C[NH2+]CCC2=CC=C(OCC(=O)[O-])C=C2)C2=CC=CC=C12	REAL300018338977	0	50	0.0	-85.24	403.16	11.37	-73.87
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CN1C2=CC=CC=C2N=C1C[NH2+]CCC1=CC=C(OCC(=O)[O-])C=C1	REAL300018338979	0	46	0.0	-87.08	380.25	10.22	-76.86
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O=C([O-])COC1=CC=C(CC[NH2+]CC2=CC=C(N3CCCC3)N=C2)C=C1	REAL300018338984	0	51	0.0	-85.36	407.76	9.79	-75.57
CS(=O)(=O)NC1=CC=CC(C[NH2+]CCC2=CC=C(OCC(=O)[O-])C=C2)=C1	REAL300018338985	0	48	0.0	-94.25	407.43	6.59	-87.66
O=C([O-])COC1=CC=C(CC[NH2+]CC2=C3C=CNC3=CC=C2)C=C1	REAL300018338986	0	44	0.0	-79.75	365.01	9.90	-69.85
O=C([O-])COC1=CC=C(CC[NH2+]CC2=CC=C3C=CNC3=C2)C=C1	REAL300018338987	0	44	0.0	-83.85	365.20	9.91	-73.94
CC1=NN(C)C(C[NH2+]CCC2=CC=C(OCC(=O)[O-])C=C2)=C1	REAL300018338988	0	43	0.0	-87.78	356.40	8.03	-79.75
CC(CC1=CC=CS1)[NH2+]CCC1=CC=C(OCC(=O)[O-])C=C1	REAL300018338989	0	43	0.0	-74.28	358.97	10.34	-63.94
O=C([O-])COC1=CC=C(CC[NH2+]CC2=CC=CC3=C2OC(F)(F)O3)C=C1	REAL300018338990	0	43	0.0	-85.04	373.40	8.97	-76.07
CC1=CC(F)=CC=C1C[NH2+]CCC1=CC=C(OCC(=O)[O-])C=C1	REAL300018338991	0	43	0.0	-85.38	355.04	10.57	-74.81
CC1(C)CCC2=CC(C[NH2+]CCC3=CC=C(OCC(=O)[O-])C=C3)=CC=C2O1	REAL300018338992	0	54	0.0	-83.65	424.46	11.70	-71.95
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CCC1=CC=C(OCC(=O)[O-])C=C1	REAL300018338993	0	55	0.0	-79.38	413.12	12.82	-66.56
CN(C)C1=CC=CC=C1C[NH2+]CCC1=CC=C(OCC(=O)[O-])C=C1	REAL300018338994	0	48	0.0	-76.61	385.09	9.88	-66.73
O=C([O-])COC1=CC=C(CC[NH2+]CC2=CC=CC(C3=CC=CN=C3)=C2)C=C1	REAL300018338995	0	49	0.0	-85.87	403.07	11.52	-74.35
O=C([O-])COC1=CC=C(CC[NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)C=C1	REAL300018338996	0	49	0.0	-87.89	403.26	11.54	-76.35
C[NH+]1CCN(C2=CC=C(C[NH2+]CCC3=CC=C(OCC(=O)[O-])C=C3)C=C2)CC1	REAL300018338997	0	58	1.0	-121.83	445.95	10.97	-110.86
CN1CCN(C2=CC=C(C[NH2+]CCC3=CC=C(OCC(=O)[O-])C=C3)C=C2)CC1	REAL300018338997	1	57	0.0	-82.31	443.06	8.59	-73.72
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]CCC1=CC=C(OCC(=O)[O-])C=C1	REAL300018338998	0	56	0.0	-82.89	438.05	7.43	-75.46
O=C([O-])COC1=CC=C(CC[NH2+]CC2=CC=C(OC3=CN=CC=N3)C=C2)C=C1	REAL300018338999	0	49	0.0	-88.69	415.17	8.37	-80.32
O=C([O-])COC1=CC=C(CC[NH2+]C2CCN(C3=CN=CC=N3)CC2)C=C1	REAL300018339000	0	50	0.0	-86.51	393.75	7.72	-78.79
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1F	REAL300018343635	0	36	0.0	-33.36	317.69	10.16	-23.20
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1F	REAL300018343635	1	35	-1.0	-47.44	317.48	9.13	-38.31
CC(C)=CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343637	0	42	0.0	-30.30	334.84	10.40	-19.90
CC1(C)CC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)CC(C)(C)C1	REAL300018343638	0	48	0.0	-32.39	360.52	10.72	-21.67
O=C([O-])C(NCC1=CC2=CC=CC=C2S1)C1=CC=CC=C1Br	REAL300018343639	0	35	-1.0	-48.08	327.23	9.97	-38.11
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343640	0	43	0.0	-30.86	360.25	10.30	-20.56
CC(C)OC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343640	1	42	-1.0	-50.17	360.50	9.24	-40.93
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=CC=C1F	REAL300018343641	0	36	0.0	-31.16	315.59	10.10	-21.06
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=CC=C1F	REAL300018343641	1	35	-1.0	-43.24	315.43	9.10	-34.14
O=C([O-])C([NH2+]CC1=C2NC=CC2=CC=C1)C1=CC=CC=C1Br	REAL300018343642	0	37	0.0	-28.14	318.27	9.41	-18.73
O=C([O-])C(NCC1=C2NC=CC2=CC=C1)C1=CC=CC=C1Br	REAL300018343642	1	36	-1.0	-47.67	321.20	8.44	-39.23
O=C([O-])C(NCC1=CSC([N+](=O)[O-])=C1)C1=CC=CC=C1Br	REAL300018343643	0	31	-1.0	-45.94	308.76	8.20	-37.74
CC1CC(C)CC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C1	REAL300018343644	0	42	0.0	-31.98	331.37	10.03	-21.95
CC(C)CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343645	0	45	0.0	-29.61	372.14	12.14	-17.47
CC(C)CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343645	1	44	-1.0	-46.77	371.91	11.11	-35.66
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=CC(C)=C1	REAL300018343646	0	39	0.0	-28.90	331.69	10.72	-18.18
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=CC(C)=C1	REAL300018343646	1	38	-1.0	-51.56	332.63	9.69	-41.87
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1[N+](=O)[O-]	REAL300018343647	0	38	-1.0	-45.38	345.34	9.17	-36.21
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1[N+](=O)[O-]	REAL300018343647	1	39	0.0	-36.65	344.39	10.14	-26.51
O=C([O-])C([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1=CC=CC=C1Br	REAL300018343648	0	33	0.0	-30.37	322.34	10.41	-19.96
O=C([O-])C(NCC1=CC(Cl)=CC(Cl)=C1)C1=CC=CC=C1Br	REAL300018343648	1	32	-1.0	-42.29	323.08	9.47	-32.82
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)F)=C1)C1=CC=CC=C1Br	REAL300018343649	0	37	0.0	-33.43	326.72	8.98	-24.45
O=C([O-])C(NCC1=CC=CC(OC(F)F)=C1)C1=CC=CC=C1Br	REAL300018343649	1	36	-1.0	-52.91	329.03	7.94	-44.97
O=C([O-])C(NCC1=NC=CS1)C1=CC=CC=C1Br	REAL300018343650	0	28	-1.0	-45.46	275.56	5.56	-39.90
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)CC1	REAL300018343651	0	45	0.0	-28.66	339.20	10.75	-17.91
O=C([O-])C(NCC1=CN=CN=C1)C1=CC=CC=C1Br	REAL300018343652	0	30	-1.0	-43.51	280.34	6.43	-37.08
O=C([O-])C([NH2+]CC1=CN=CN=C1)C1=CC=CC=C1Br	REAL300018343652	1	31	0.0	-33.26	280.63	7.46	-25.80
O=C([O-])C([NH2+]CC1=CC=NC2=CC=CC=C12)C1=CC=CC=C1Br	REAL300018343653	0	38	0.0	-31.57	320.08	9.55	-22.02
O=C([O-])C(NCC1=CC=NC2=CC=CC=C12)C1=CC=CC=C1Br	REAL300018343653	1	37	-1.0	-50.82	327.35	8.58	-42.24
CS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343654	0	38	-1.0	-53.00	351.46	5.94	-47.06
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343654	1	39	0.0	-38.68	351.69	6.98	-31.70
CC1CCCC1[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343655	0	36	0.0	-31.42	294.13	8.89	-22.53
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343656	0	46	0.0	-31.76	379.50	10.68	-21.08
O=C([O-])C([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=CC=CC=C1Br	REAL300018343657	0	40	0.0	-33.52	342.42	11.46	-22.06
O=C([O-])C([NH2+]C1CCOCC1)C1=CC=CC=C1Br	REAL300018343658	0	34	0.0	-31.00	277.99	6.33	-24.67
CC(C)CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343659	0	44	0.0	-30.64	346.39	10.54	-20.10
CCCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343660	0	41	0.0	-31.55	314.77	9.68	-21.87
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)S1	REAL300018343661	0	35	-1.0	-44.96	322.18	9.16	-35.80
O=C([O-])C([NH2+]CC1=CCCOC1)C1=CC=CC=C1Br	REAL300018343662	0	35	0.0	-30.92	297.92	7.28	-23.64
O=C([O-])C(NCC1=CCCOC1)C1=CC=CC=C1Br	REAL300018343662	1	34	-1.0	-49.88	298.27	6.22	-43.66
CN1C2=CC=CC=C2N=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343663	0	38	-1.0	-46.41	336.25	8.79	-37.62
O=C([O-])C([NH2+]CC1=CC=C2OCCC2=C1)C1=CC=CC=C1Br	REAL300018343664	0	38	0.0	-31.81	323.35	9.24	-22.57
O=C([O-])C(NCC1=CC=C2OCCC2=C1)C1=CC=CC=C1Br	REAL300018343664	1	37	-1.0	-50.14	324.90	8.24	-41.90
O=C([O-])C([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1=CC=CC=C1Br	REAL300018343665	0	44	0.0	-32.96	364.89	9.36	-23.60
O=C([O-])C(NCC1=CC=C(N2CCCC2)N=C1)C1=CC=CC=C1Br	REAL300018343665	1	43	-1.0	-48.92	363.69	8.27	-40.65
O=C([O-])C(NCC1=CN=CS1)C1=CC=CC=C1Br	REAL300018343666	0	28	-1.0	-44.90	273.35	5.71	-39.19
O=C([O-])C([NH2+]CC1=C2C=CNC2=CC=C1)C1=CC=CC=C1Br	REAL300018343667	0	37	0.0	-29.86	317.56	9.38	-20.48
O=C([O-])C(NCC1=C2C=CNC2=CC=C1)C1=CC=CC=C1Br	REAL300018343667	1	36	-1.0	-51.09	321.01	8.45	-42.64
CN1C=NC=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343668	0	32	-1.0	-48.51	289.81	7.59	-40.92
O=C([O-])C([NH2+]CC1=CC=C2C=CNC2=C1)C1=CC=CC=C1Br	REAL300018343669	0	37	0.0	-32.50	322.34	9.47	-23.03
O=C([O-])C(NCC1=CC=C2C=CNC2=C1)C1=CC=CC=C1Br	REAL300018343669	1	36	-1.0	-49.44	321.22	8.46	-40.98
CC1=NN(C)C(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343670	0	35	-1.0	-48.75	311.16	6.56	-42.19
CC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343671	0	36	0.0	-28.35	310.52	9.56	-18.79
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343672	0	48	0.0	-29.13	365.61	12.28	-16.85
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1=CC=CC=C1Br	REAL300018343673	0	42	0.0	-32.62	360.15	11.09	-21.53
O=C([O-])C(NCC1=CC=CC(C2=CC=CN=C2)=C1)C1=CC=CC=C1Br	REAL300018343673	1	41	-1.0	-48.77	357.93	10.04	-38.73
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1=CC=CC=C1Br	REAL300018343674	0	42	0.0	-33.82	356.88	11.05	-22.77
O=C([O-])C(NCC1=CC=CC(C2=CC=NC=C2)=C1)C1=CC=CC=C1Br	REAL300018343674	1	41	-1.0	-53.27	358.04	10.07	-43.20
O=C([O-])C(NCC1=CSC=N1)C1=CC=CC=C1Br	REAL300018343675	0	28	-1.0	-54.80	275.91	5.41	-49.39
O=C([O-])C([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1=CC=CC=C1Br	REAL300018343676	0	43	0.0	-36.88	349.45	7.24	-29.64
CC(C)(C)N1C=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=N1	REAL300018343677	0	41	-1.0	-46.70	353.52	8.24	-38.46
CN1N=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343678	0	32	-1.0	-44.58	290.29	6.01	-38.57
O=C([O-])C(NCC1=CN=C(N2CCCC2)N=C1)C1=CC=CC=C1Br	REAL300018343679	0	42	-1.0	-45.24	359.73	8.30	-36.94
O=C([O-])C([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1=CC=CC=C1Br	REAL300018343679	1	43	0.0	-32.94	357.89	9.28	-23.66
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343680	0	44	0.0	-30.66	373.06	8.86	-21.80
COCCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343680	1	43	-1.0	-49.06	373.72	7.90	-41.16
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1Cl	REAL300018343681	0	37	0.0	-31.51	336.51	9.30	-22.21
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1Cl	REAL300018343681	1	36	-1.0	-44.73	336.29	8.27	-36.46
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343682	0	35	-1.0	-50.51	314.57	5.23	-45.28
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343682	1	36	0.0	-32.66	313.29	6.18	-26.48
O=C([O-])C([NH2+]CC1=CC=CC2=NC=CC=C12)C1=CC=CC=C1Br	REAL300018343683	0	38	0.0	-32.02	322.51	9.62	-22.40
O=C([O-])C(NCC1=CC=CC2=NC=CC=C12)C1=CC=CC=C1Br	REAL300018343683	1	37	-1.0	-49.21	323.59	8.54	-40.67
CC1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)S1	REAL300018343684	0	31	-1.0	-49.42	295.30	6.37	-43.05
O=C([O-])C(NCC1=CC=CC2=C1OCCO2)C1=CC=CC=C1Br	REAL300018343685	0	38	-1.0	-55.61	333.17	7.55	-48.06
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCO2)C1=CC=CC=C1Br	REAL300018343685	1	39	0.0	-32.52	332.64	8.67	-23.85
O=C([O-])C(NCC1=CC=CC2=C1OCCCO2)C1=CC=CC=C1Br	REAL300018343686	0	41	-1.0	-57.57	351.61	8.33	-49.24
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCCO2)C1=CC=CC=C1Br	REAL300018343686	1	42	0.0	-35.42	349.56	9.48	-25.94
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)C1=CC=CC=C1Br	REAL300018343687	0	40	0.0	-32.47	349.01	11.58	-20.89
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C1=CC=CC=C1Br	REAL300018343688	0	40	0.0	-29.87	345.00	11.55	-18.32
O=C([O-])C(NCC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=CC=C1Br	REAL300018343689	0	40	-1.0	-46.14	359.86	9.70	-36.44
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=CC=C1Br	REAL300018343689	1	41	0.0	-34.59	360.14	10.74	-23.85
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343690	0	43	0.0	-28.58	360.93	10.39	-18.19
CCCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343690	1	42	-1.0	-47.03	363.58	9.45	-37.58
CC(CN1C=NC=N1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343691	0	35	0.0	-43.53	304.22	9.57	-33.96
CC(CN1C=NC=N1)NC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343691	1	34	-1.0	-52.73	294.49	8.73	-44.00
C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343692	0	42	0.0	-31.48	367.53	10.95	-20.53
C#CCCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343692	1	41	-1.0	-50.03	367.63	9.94	-40.09
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Br)C=NC2=NN1	REAL300018343693	0	38	0.0	-42.30	331.93	7.92	-34.38
CC1=C2C=C(CNC(C(=O)[O-])C3=CC=CC=C3Br)C=NC2=NN1	REAL300018343693	1	37	-1.0	-53.07	332.83	6.89	-46.18
CC1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=N1	REAL300018343694	0	33	-1.0	-47.99	302.77	6.37	-41.62
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=N1	REAL300018343694	1	34	0.0	-32.54	300.35	7.38	-25.16
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)S1	REAL300018343695	0	34	-1.0	-49.74	317.94	7.07	-42.67
O=C([O-])C(NCC1=CN=C2C=CC=CN12)C1=CC=CC=C1Br	REAL300018343696	0	35	-1.0	-51.17	318.14	8.84	-42.33
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)S1	REAL300018343697	0	36	-1.0	-52.01	331.15	7.35	-44.66
CC(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343698	0	43	0.0	-31.98	356.74	10.24	-21.74
CC(C)OC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343698	1	42	-1.0	-50.99	359.04	9.21	-41.78
CC(C)C1=NC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=CS1	REAL300018343699	0	37	-1.0	-47.09	337.43	7.49	-39.60
O=C([O-])C(NCC1=CSC(C2CC2)=N1)C1=CC=CC=C1Br	REAL300018343700	0	35	-1.0	-46.91	325.06	7.70	-39.21
CCC1=NC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=CS1	REAL300018343701	0	34	-1.0	-51.08	318.82	6.89	-44.19
CC(CCC1=CC=CC(F)=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343702	0	42	0.0	-35.09	352.15	11.56	-23.53
CC1=CC=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343703	0	45	0.0	-32.64	369.22	12.22	-20.42
CC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343704	0	45	0.0	-32.67	369.22	12.23	-20.44
O=C([O-])C([NH2+]C1CCC(F)(F)CC1)C1=CC=CC=C1Br	REAL300018343705	0	36	0.0	-32.52	300.80	8.94	-23.58
O=C([O-])C(NC1CC[NH+](CC2CC2)CC1)C1=CC=CC=C1Br	REAL300018343706	0	45	0.0	-54.40	358.68	10.04	-44.36
CC(C)(C)C1=NC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=CS1	REAL300018343707	0	40	-1.0	-51.16	356.55	7.98	-43.18
O=C([O-])C([NH2+]CC1=CC2=NC=CN=C2C=C1)C1=CC=CC=C1Br	REAL300018343708	0	37	0.0	-36.83	327.01	7.86	-28.97
O=C([O-])C(NCC1=CC2=NC=CN=C2C=C1)C1=CC=CC=C1Br	REAL300018343708	1	36	-1.0	-50.58	324.76	6.82	-43.76
O=C([O-])C(NCC1=CN2C=C(Cl)C=CC2=N1)C1=CC=CC=C1Br	REAL300018343709	0	35	-1.0	-53.24	333.54	9.44	-43.80
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)S1	REAL300018343710	0	40	-1.0	-49.49	355.44	8.19	-41.30
CC(C)C[NH+]1CCC(NC(C(=O)[O-])C2=CC=CC=C2Br)CC1	REAL300018343711	0	47	0.0	-57.38	366.40	9.93	-47.45
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C(C)S1	REAL300018343712	0	35	-1.0	-44.02	315.37	8.90	-35.12
CC([NH2+]C(C(=O)[O-])C1=CC=CC=C1Br)C1CCCC1	REAL300018343713	0	39	0.0	-31.49	302.34	9.34	-22.15
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343714	0	39	0.0	-32.84	348.14	10.23	-22.61
C#CCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343714	1	38	-1.0	-51.19	348.37	9.17	-42.02
CC(C)(C)[NH+]1CCC(NC(C(=O)[O-])C2=CC=CC=C2Br)CC1	REAL300018343715	0	47	0.0	-55.91	357.79	9.21	-46.70
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=CC=C1SC	REAL300018343716	0	41	0.0	-32.75	359.89	9.79	-22.96
COC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=CC=C1SC	REAL300018343716	1	40	-1.0	-46.65	359.67	8.77	-37.88
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NN1)C1=CC=CC=C1Br	REAL300018343717	0	39	-1.0	-48.32	349.67	8.37	-39.95
C=CCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343718	0	39	0.0	-31.43	316.53	9.63	-21.80
CCN1C=CN=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343719	0	35	-1.0	-46.17	306.67	7.74	-38.43
CCOCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343720	0	36	0.0	-27.50	301.67	7.13	-20.37
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343721	0	45	0.0	-33.63	362.95	12.10	-21.53
O=C([O-])C(NCC1=CN(C2=CC=CC=C2)N=N1)C1=CC=CC=C1Br	REAL300018343722	0	38	-1.0	-50.15	341.57	8.24	-41.91
C=CCC(C)C(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343723	0	39	0.0	-30.16	313.33	9.40	-20.76
CN1N=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C2=CC=CC=C21	REAL300018343724	0	38	-1.0	-52.17	338.57	8.39	-43.78
CN1C=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=N1	REAL300018343725	0	32	-1.0	-58.08	294.17	6.12	-51.96
O=C([O-])C(NCC1=NNC2=CC=CC=C21)C1=CC=CC=C1Br	REAL300018343726	0	35	-1.0	-50.16	316.93	7.06	-43.10
O=C([O-])C(NCC1=C2C=CC=CC2=NN1)C1=CC=CC=C1Br	REAL300018343726	1	35	-1.0	-47.96	317.16	7.07	-40.89
CN(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1F	REAL300018343727	0	41	0.0	-31.50	351.88	9.00	-22.50
CN(C)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1F	REAL300018343727	1	40	-1.0	-43.33	349.79	7.95	-35.38
O=C([O-])C(NCC1=NC=CN1CC(F)(F)F)C1=CC=CC=C1Br	REAL300018343728	0	35	-1.0	-47.03	328.30	7.91	-39.12
CC1(C)CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Br)=CC=C2O1	REAL300018343729	0	44	0.0	-31.99	368.34	10.70	-21.29
CC1(C)CC2=CC(CNC(C(=O)[O-])C3=CC=CC=C3Br)=CC=C2O1	REAL300018343729	1	43	-1.0	-50.83	368.65	9.64	-41.19
CC1=NSC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343730	0	31	-1.0	-46.59	296.31	6.78	-39.81
O=C([O-])C(NCC1=COC(C2=CC=CC=C2)=N1)C1=CC=CC=C1Br	REAL300018343731	0	38	-1.0	-47.32	345.27	6.90	-40.42
CC(CC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343732	0	36	0.0	-32.49	312.95	9.62	-22.87
CC1=CSC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=N1	REAL300018343733	0	31	-1.0	-48.76	295.20	6.21	-42.55
CC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343734	0	35	0.0	-30.44	293.78	8.07	-22.37
CC1=NC=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343734	1	34	-1.0	-44.90	295.14	7.14	-37.76
CC(CSC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343735	0	42	0.0	-31.43	346.72	10.20	-21.23
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)N1C	REAL300018343736	0	40	-1.0	-51.70	341.37	7.80	-43.90
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CN1)C1=CC=CC=C1Br	REAL300018343737	0	39	-1.0	-59.63	349.19	8.76	-50.87
CC(C)OCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343738	0	39	0.0	-26.57	319.86	7.82	-18.75
CC(C)COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343739	0	46	0.0	-30.10	381.85	11.12	-18.98
CC(C)COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343739	1	45	-1.0	-48.92	381.95	10.12	-38.80
COCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343740	0	44	0.0	-32.46	373.88	8.90	-23.56
COCCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343740	1	43	-1.0	-51.94	376.21	7.89	-44.05
COCC(CC(C)C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343741	0	42	0.0	-26.75	334.86	8.09	-18.66
O=C([O-])C([NH2+]C1CCCOC1)C1=CC=CC=C1Br	REAL300018343742	0	34	0.0	-31.09	277.32	6.24	-24.85
CC1(C)CCCC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C1	REAL300018343743	0	45	0.0	-30.20	343.88	10.61	-19.59
CC1=CC(N(C)C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343744	0	44	0.0	-28.38	356.17	10.43	-17.95
CC1=CC(N(C)C)=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343744	1	43	-1.0	-50.13	355.88	9.47	-40.66
O=C([O-])C([NH2+]CC1=CC=C2CCCC2=C1)C1=CC=CC=C1Br	REAL300018343745	0	40	0.0	-29.54	336.43	11.36	-18.18
O=C([O-])C(NCC1=CC=C2CCCC2=C1)C1=CC=CC=C1Br	REAL300018343745	1	39	-1.0	-47.53	334.23	10.31	-37.22
CC1=CC=CC=C1CC(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343746	0	42	0.0	-34.61	342.09	11.22	-23.39
CC1=CC=CC(CC(C)[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343747	0	42	0.0	-29.13	342.51	11.36	-17.77
COC1=CC2=C(C=C1CNC(C(=O)[O-])C1=CC=CC=C1Br)OCO2	REAL300018343748	0	39	-1.0	-48.18	343.00	6.47	-41.71
COC1=CC2=C(C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br)OCO2	REAL300018343748	1	40	0.0	-32.25	343.94	7.47	-24.78
COC1=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)SC=C1	REAL300018343749	0	33	-1.0	-50.93	308.72	6.88	-44.05
CC(C)COC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343750	0	46	0.0	-32.54	382.65	11.18	-21.36
CC(C)COC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343750	1	45	-1.0	-54.39	382.73	10.09	-44.30
O=C([O-])C([NH2+]CC1=CC=C(F)C2=CC=CC=C12)C1=CC=CC=C1Br	REAL300018343751	0	39	0.0	-30.20	329.97	11.45	-18.75
O=C([O-])C(NCC1=CC=C(F)C2=CC=CC=C12)C1=CC=CC=C1Br	REAL300018343751	1	38	-1.0	-44.83	339.16	10.56	-34.27
O=C([O-])C([NH2+]CCC1CCOCC1)C1=CC=CC=C1Br	REAL300018343752	0	40	0.0	-33.84	324.41	8.00	-25.84
O=C([O-])C([NH2+]CC1CCSCC1)C1=CC=CC=C1Br	REAL300018343753	0	37	0.0	-34.93	311.56	9.49	-25.44
O=C([O-])C([NH2+]CC1CCCCCC1)C1=CC=CC=C1Br	REAL300018343754	0	42	0.0	-30.99	322.66	10.16	-20.83
CC1(C)CC2=CC=CC(CNC(C(=O)[O-])C3=CC=CC=C3Br)=C2O1	REAL300018343755	0	43	-1.0	-54.57	365.83	9.69	-44.88
CC1(C)CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Br)=C2O1	REAL300018343755	1	44	0.0	-31.58	364.76	10.62	-20.96
O=C([O-])C(NCC1=NC2=C(CCCC2)S1)C1=CC=CC=C1Br	REAL300018343756	0	38	-1.0	-47.17	339.30	8.16	-39.01
O=C([O-])C(NCC1=CC=NC=C1Cl)C1=CC=CC=C1Br	REAL300018343757	0	31	-1.0	-47.23	298.87	7.07	-40.16
O=C([O-])C([NH2+]CC1=CC=NC=C1Cl)C1=CC=CC=C1Br	REAL300018343757	1	32	0.0	-26.41	294.74	8.11	-18.30
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=NN1C	REAL300018343758	0	35	-1.0	-57.87	312.63	6.62	-51.25
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=N1	REAL300018343759	0	36	-1.0	-47.84	324.26	6.98	-40.86
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=N1	REAL300018343759	1	37	0.0	-33.07	323.93	8.04	-25.03
O=C([O-])C([NH2+]CC1=CC=CC(N2C=CC=N2)=C1)C1=CC=CC=C1Br	REAL300018343760	0	40	0.0	-38.87	348.05	10.65	-28.22
O=C([O-])C(NCC1=CC=CC(N2C=CC=N2)=C1)C1=CC=CC=C1Br	REAL300018343760	1	39	-1.0	-54.25	348.19	9.56	-44.69
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=NO1	REAL300018343761	0	31	-1.0	-51.09	286.78	6.58	-44.51
CCN1C=NC=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343762	0	35	-1.0	-47.63	309.77	8.71	-38.92
CC1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)N1C	REAL300018343763	0	35	-1.0	-53.30	308.35	7.34	-45.96
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2C=C1)C1=CC=CC=C1Br	REAL300018343764	0	38	0.0	-34.77	330.69	9.93	-24.84
O=C([O-])C(NCC1=CC2=CC=NC=C2C=C1)C1=CC=CC=C1Br	REAL300018343764	1	37	-1.0	-52.07	330.78	8.84	-43.23
O=C([O-])C(NCC1=CN=C2CCCN12)C1=CC=CC=C1Br	REAL300018343765	0	36	-1.0	-48.28	315.84	8.02	-40.26
CS(=O)(=O)N1CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)CC1	REAL300018343766	0	41	0.0	-44.75	344.59	5.27	-39.48
O=C([O-])C(NCC1=CC=C(F)C=N1)C1=CC=CC=C1Br	REAL300018343767	0	31	-1.0	-52.32	291.65	6.69	-45.63
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)SC=N1	REAL300018343768	0	31	-1.0	-44.24	291.97	6.19	-38.05
COC1=CC(F)=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343769	0	36	-1.0	-49.81	325.69	7.73	-42.08
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343769	1	37	0.0	-31.64	326.89	8.82	-22.82
CC(CC1=CN=CC=N1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343770	0	37	0.0	-35.92	314.63	6.98	-28.94
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=N1	REAL300018343771	0	42	-1.0	-47.59	361.90	8.40	-39.19
CC(C)(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=N1	REAL300018343771	1	43	0.0	-32.81	362.60	9.41	-23.40
CC1=NOC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343772	0	31	-1.0	-46.57	287.71	6.61	-39.96
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=CO1	REAL300018343773	0	32	-1.0	-45.85	289.80	7.24	-38.61
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C(Cl)=C1	REAL300018343774	0	35	-1.0	-46.86	321.87	9.55	-37.31
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C(Cl)=C1	REAL300018343774	1	36	0.0	-29.16	319.39	10.45	-18.71
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=CC=C1Br	REAL300018343775	0	34	-1.0	-41.12	331.43	9.46	-31.66
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=CC=C1Br	REAL300018343775	1	35	0.0	-37.48	331.64	10.49	-26.99
O=C([O-])C([NH2+]CCC1=CC=CC(Cl)=C1)C1=CC=CC=C1Br	REAL300018343776	0	36	0.0	-35.76	327.96	10.73	-25.03
O=C([O-])C(NCC1=NOC=C1)C1=CC=CC=C1Br	REAL300018343777	0	28	-1.0	-49.29	263.66	5.73	-43.56
CS(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343778	0	38	0.0	-38.25	343.21	8.05	-30.20
CS(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343778	1	37	-1.0	-56.00	341.20	6.99	-49.01
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=CC=C1Br	REAL300018343779	0	34	-1.0	-42.51	328.68	9.55	-32.96
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=CC=C1Br	REAL300018343779	1	35	0.0	-36.79	329.74	10.56	-26.23
CCC1CC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)CCO1	REAL300018343780	0	40	0.0	-31.75	322.79	8.03	-23.72
CC(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)CCO1	REAL300018343781	0	43	0.0	-31.54	338.67	8.63	-22.91
O=C([O-])C([NH2+]CC1=CC=C2CCCCC2=C1)C1=CC=CC=C1Br	REAL300018343782	0	43	0.0	-30.09	352.39	11.95	-18.14
O=C([O-])C(NCC1=CC=C2CCCCC2=C1)C1=CC=CC=C1Br	REAL300018343782	1	42	-1.0	-47.45	353.41	10.91	-36.54
O=C([O-])C([NH2+]C1CCC(C2CCCCC2)CC1)C1=CC=CC=C1Br	REAL300018343783	0	52	0.0	-28.89	380.84	12.63	-16.26
CC(C)CC(C)CC(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343784	0	47	0.0	-30.50	358.58	10.88	-19.62
CCC1CCC1[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343785	0	36	0.0	-30.00	293.14	9.24	-20.76
CC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343786	0	42	0.0	-33.32	348.40	11.42	-21.90
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)O1	REAL300018343787	0	36	-1.0	-49.68	324.99	6.42	-43.26
CC(C)(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343788	0	46	0.0	-32.93	370.09	10.59	-22.34
CC(C)(C)OC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343788	1	45	-1.0	-54.79	369.02	9.55	-45.24
CC(C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br)C1CCCCC1	REAL300018343789	0	45	0.0	-30.21	344.73	10.82	-19.39
NS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343790	0	38	0.0	-38.61	345.23	4.41	-34.20
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343790	1	37	-1.0	-50.69	345.00	3.38	-47.31
CC1=CN=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)O1	REAL300018343791	0	31	-1.0	-52.45	286.08	3.97	-48.48
O=C([O-])C([NH2+]C1CCC2=CC=CC(Cl)=C2C1)C1=CC=CC=C1Br	REAL300018343792	0	40	0.0	-35.05	342.26	11.41	-23.64
CC1=CNC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=N1	REAL300018343793	0	32	-1.0	-56.11	291.62	5.79	-50.32
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C(C)=C1	REAL300018343794	0	43	0.0	-29.90	352.54	10.19	-19.71
CCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C(C)=C1	REAL300018343794	1	42	-1.0	-44.69	351.33	9.18	-35.51
COC1=CC(C)=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343795	0	39	-1.0	-51.47	339.40	8.47	-43.00
COC1=CC(C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343795	1	40	0.0	-30.82	339.29	9.48	-21.34
O=C([O-])C([NH2+]C1CCC(C2=CC=C(F)C=C2)C1)C1=CC=CC=C1Br	REAL300018343796	0	43	0.0	-35.21	353.06	11.80	-23.41
CC1=NC(C)=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)O1	REAL300018343797	0	34	-1.0	-44.81	306.65	4.62	-40.19
COCC1=CSC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343798	0	36	-1.0	-46.87	335.13	7.29	-39.58
CCCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)S1	REAL300018343799	0	38	-1.0	-45.37	344.76	9.92	-35.45
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)N=C1	REAL300018343800	0	34	-1.0	-56.40	307.71	7.22	-49.18
O=C([O-])C(NCC1=CC=NS1)C1=CC=CC=C1Br	REAL300018343801	0	28	-1.0	-42.82	274.44	6.27	-36.55
CC(C)N1C=CN=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343802	0	38	-1.0	-51.64	330.69	8.25	-43.39
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=CC=C1[N+](=O)[O-]	REAL300018343803	0	38	0.0	-38.34	325.70	10.44	-27.90
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=CC=C1[N+](=O)[O-]	REAL300018343803	1	37	-1.0	-46.15	328.08	9.56	-36.59
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=CC=C1Cl	REAL300018343804	0	37	0.0	-32.18	334.40	9.25	-22.93
COC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=CC=C1Cl	REAL300018343804	1	36	-1.0	-43.65	335.36	8.28	-35.37
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=CS1	REAL300018343805	0	32	-1.0	-49.02	300.49	8.16	-40.86
O=C([O-])C(NCC1=C2OC=CC2=CC=C1)C1=CC=CC=C1Br	REAL300018343806	0	35	-1.0	-52.75	315.96	8.80	-43.95
O=C([O-])C(NCC1=NN(C2=CC=CC=C2)C=C1)C1=CC=CC=C1Br	REAL300018343807	0	39	-1.0	-60.48	350.19	9.53	-50.95
O=C([O-])C(NCC1=CN=C(C(F)(F)F)S1)C1=CC=CC=C1Br	REAL300018343808	0	31	-1.0	-44.33	314.67	6.82	-37.51
CC1CSCC1[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343809	0	34	0.0	-30.69	291.01	8.61	-22.08
CCC1=NN(C)C=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343810	0	38	-1.0	-47.72	331.99	7.57	-40.15
CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343810	1	39	0.0	-32.58	329.46	8.61	-23.97
O=C([O-])C(NCC1=NN2CCCCC2=C1)C1=CC=CC=C1Br	REAL300018343811	0	39	-1.0	-51.09	334.28	7.78	-43.31
CCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343812	0	39	0.0	-29.38	333.86	10.89	-18.49
CCC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343812	1	38	-1.0	-46.41	332.71	9.86	-36.55
COC1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)S1	REAL300018343813	0	32	-1.0	-47.86	307.26	3.97	-43.89
O=C([O-])C([NH2+]C1CC2=CC=C(Cl)C=C2C1)C1=CC=CC=C1Br	REAL300018343814	0	37	0.0	-33.76	326.43	10.97	-22.79
CC1=NC=CN=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343815	0	33	-1.0	-49.09	298.27	5.21	-43.88
O=C([O-])C([NH2+]C1CCC2(CC2)CC1)C1=CC=CC=C1Br	REAL300018343816	0	40	0.0	-32.18	319.91	10.13	-22.05
O=C([O-])C(NCC1=CC2=C(C=N1)OCCO2)C1=CC=CC=C1Br	REAL300018343817	0	37	-1.0	-55.62	330.71	5.75	-49.87
O=C([O-])C(NCC1=CN=C2C=CC(Cl)=CN12)C1=CC=CC=C1Br	REAL300018343818	0	35	-1.0	-48.94	333.83	9.39	-39.55
O=C([O-])C([NH2+]CC1=CN=C2C=CC(Cl)=CN12)C1=CC=CC=C1Br	REAL300018343818	1	36	0.0	-32.06	333.24	10.39	-21.67
O=C([O-])C([NH2+]C1C[C@@H]2CC[C@@H](C2)C1)C1=CC=CC=C1Br	REAL300018343819	0	40	0.0	-29.04	292.38	10.28	-18.76
CC1=CC=CN2C(CNC(C(=O)[O-])C3=CC=CC=C3Br)=CN=C12	REAL300018343820	0	38	-1.0	-50.67	338.56	9.48	-41.19
CCN1N=CN=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343821	0	34	-1.0	-51.87	309.27	7.54	-44.33
CN1C(CNC(C(=O)[O-])C2=CC=CC=C2Br)=CN=C1Cl	REAL300018343822	0	32	-1.0	-47.85	304.94	7.29	-40.56
CN1C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=CN=C1Cl	REAL300018343822	1	33	0.0	-30.80	307.32	8.33	-22.47
O=C([O-])C(NCC1=CC(C(F)(F)F)=NN1)C1=CC=CC=C1Br	REAL300018343823	0	32	-1.0	-43.84	312.36	5.74	-38.10
O=C([O-])C([NH2+]CC1=CC(C(F)(F)F)=NN1)C1=CC=CC=C1Br	REAL300018343823	1	33	0.0	-35.01	310.81	6.79	-28.22
CC1=CN=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)N1C	REAL300018343824	0	35	-1.0	-52.53	310.10	7.32	-45.21
O=C([O-])C([NH2+]CC1=CC2=C(F)C=CC=C2N1)C1=CC=CC=C1Br	REAL300018343825	0	37	0.0	-31.75	328.13	9.47	-22.28
O=C([O-])C(NCC1=CC2=C(F)C=CC=C2N1)C1=CC=CC=C1Br	REAL300018343825	1	36	-1.0	-44.25	327.01	8.49	-35.76
O=C([O-])C([NH2+]CC1=CC2=CC=C(F)C=C2N1)C1=CC=CC=C1Br	REAL300018343826	0	37	0.0	-32.73	328.04	9.47	-23.26
O=C([O-])C(NCC1=CC2=CC=C(F)C=C2N1)C1=CC=CC=C1Br	REAL300018343826	1	36	-1.0	-42.85	326.89	8.48	-34.37
CCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=N1	REAL300018343827	0	38	-1.0	-51.40	339.78	6.01	-45.39
CC1=C(Cl)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343828	0	36	0.0	-29.51	312.68	10.33	-19.18
CC1=C(Cl)C=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343828	1	35	-1.0	-48.04	320.32	9.45	-38.59
O=C([O-])C(NCC1=CC2=CC=NC=C2S1)C1=CC=CC=C1Br	REAL300018343829	0	34	-1.0	-44.46	321.79	8.21	-36.25
CC1=CC=CC2=NC=C(CNC(C(=O)[O-])C3=CC=CC=C3Br)N21	REAL300018343830	0	38	-1.0	-54.17	328.23	9.28	-44.89
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343831	0	45	0.0	-30.68	360.72	11.36	-19.32
C=CCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343832	0	42	0.0	-30.58	339.22	10.58	-20.00
CC1=CC(Cl)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343833	0	36	0.0	-31.11	327.01	10.57	-20.54
CC1=CC(Cl)=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343833	1	35	-1.0	-47.82	327.91	9.53	-38.29
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343834	0	40	0.0	-31.13	343.96	9.13	-22.00
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343834	1	39	-1.0	-47.10	344.90	8.16	-38.94
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343835	0	45	0.0	-26.80	345.41	8.37	-18.43
O=C([O-])C([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C1=CC=CC=C1Br	REAL300018343836	0	38	0.0	-35.15	338.39	9.89	-25.26
O=C([O-])C(NCC1=CC2=CC=CC(F)=C2N=C1)C1=CC=CC=C1Br	REAL300018343836	1	37	-1.0	-49.38	337.66	8.88	-40.50
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=CC2=CC=CN=C12	REAL300018343837	0	41	0.0	-32.57	348.70	10.59	-21.98
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=CC2=CC=CN=C12	REAL300018343837	1	40	-1.0	-51.79	351.01	9.56	-42.23
CC(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C1	REAL300018343838	0	45	0.0	-31.94	344.36	10.52	-21.42
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)SN=N1	REAL300018343839	0	30	-1.0	-41.61	287.94	5.59	-36.02
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1C	REAL300018343840	0	46	0.0	-30.60	383.90	11.22	-19.38
CCCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1C	REAL300018343840	1	45	-1.0	-46.32	383.68	10.19	-36.13
COC1=C(C)C=NC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1C	REAL300018343841	0	41	-1.0	-50.61	352.13	7.26	-43.35
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C1	REAL300018343842	0	42	0.0	-31.09	325.93	9.98	-21.11
NC1=C(F)C=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343843	0	34	-1.0	-46.39	306.84	6.40	-39.99
NC1=C(F)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343843	1	35	0.0	-29.54	302.95	7.65	-21.89
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)C=C1)C1=CC=CC=C1Br	REAL300018343844	0	36	0.0	-31.47	323.06	10.33	-21.14
O=C([O-])C(NCC1=CC=C(C(F)F)C=C1)C1=CC=CC=C1Br	REAL300018343844	1	35	-1.0	-45.60	322.01	9.30	-36.30
O=C([O-])C(NCC1=CC2=CC(Cl)=CN=C2O1)C1=CC=CC=C1Br	REAL300018343845	0	34	-1.0	-53.50	329.68	6.43	-47.07
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCC2)C1=CC=CC=C1Br	REAL300018343846	0	40	0.0	-29.08	333.95	11.29	-17.79
O=C([O-])C(NCC1=CC=CC2=C1CCC2)C1=CC=CC=C1Br	REAL300018343846	1	39	-1.0	-51.04	332.89	10.24	-40.80
O=C([O-])C(NCC1=NC(Cl)=CS1)C1=CC=CC=C1Br	REAL300018343847	0	28	-1.0	-47.52	290.38	6.04	-41.48
COC1=NSC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343848	0	32	-1.0	-46.39	305.92	4.33	-42.06
O=C([O-])C(NCC1=NC=CC2=CC=CC=C21)C1=CC=CC=C1Br	REAL300018343849	0	37	-1.0	-52.76	327.39	8.74	-44.02
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=NN1C	REAL300018343850	0	35	-1.0	-48.05	309.15	6.62	-41.43
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=NN1C	REAL300018343850	1	36	0.0	-30.62	309.09	7.70	-22.92
O=C([O-])C([NH2+]C1CC2CCC(C2)C1)C1=CC=CC=C1Br	REAL300018343851	0	40	0.0	-27.89	289.17	10.20	-17.69
O=C([O-])C(NCC1=CN=C(C2CC2)O1)C1=CC=CC=C1Br	REAL300018343852	0	35	-1.0	-45.10	317.34	5.78	-39.32
CC(C)(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C1	REAL300018343853	0	42	0.0	-30.85	328.98	9.85	-21.00
O=C([O-])C(NCC1=NC2=CC=C(F)C=C2S1)C1=CC=CC=C1Br	REAL300018343854	0	34	-1.0	-44.76	328.85	7.94	-36.82
CCOC1=CN=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343855	0	38	-1.0	-46.53	335.89	6.86	-39.67
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343855	1	39	0.0	-31.84	337.27	7.85	-23.99
CCOC1=CC(F)=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343856	0	39	-1.0	-49.47	347.54	8.66	-40.81
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343856	1	40	0.0	-30.92	346.65	9.69	-21.23
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343857	0	43	0.0	-35.56	356.47	10.03	-25.53
CN1N=C(C2CC2)C=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343858	0	39	-1.0	-46.63	342.59	8.10	-38.53
O=C([O-])C(NC1CC[N@@H+]2CCCC2C1)C1=CC=CC=C1Br	REAL300018343859	0	42	0.0	-45.83	321.73	8.97	-36.86
O=C([O-])C(NC1CC[N@H+]2CCCC2C1)C1=CC=CC=C1Br	REAL300018343859	1	42	0.0	-48.16	327.49	9.14	-39.02
O=C([O-])C([NH2+]C1CCC2(CCCCC2)CC1)C1=CC=CC=C1Br	REAL300018343860	0	49	0.0	-31.76	354.89	11.24	-20.52
CC([NH2+]C(C(=O)[O-])C1=CC=CC=C1Br)C(C)C1=CC=CC=C1	REAL300018343861	0	42	0.0	-32.75	328.07	10.83	-21.92
O=C([O-])C([NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)C1=CC=CC=C1Br	REAL300018343862	0	41	0.0	-37.11	341.30	10.46	-26.65
O=C([O-])C(NCC1=CC=NN1CC1CC1)C1=CC=CC=C1Br	REAL300018343863	0	39	-1.0	-44.05	344.77	8.47	-35.58
CC(CCC1=CC=CN=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343864	0	41	0.0	-35.30	338.16	9.69	-25.61
CC(C)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343865	0	42	0.0	-28.39	348.28	11.28	-17.11
CC(C)C1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343865	1	41	-1.0	-46.82	350.93	10.34	-36.48
CN1N=CN=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343866	0	31	-1.0	-52.03	287.45	6.67	-45.36
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)O1	REAL300018343867	0	34	-1.0	-58.13	327.69	1.57	-56.56
O=C([O-])C([NH2+]C1CCC2(CCOCC2)CC1)C1=CC=CC=C1Br	REAL300018343868	0	47	0.0	-33.26	347.72	8.88	-24.38
COC1=CN=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1C	REAL300018343869	0	38	-1.0	-48.63	328.47	6.60	-42.03
COC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1C	REAL300018343869	1	39	0.0	-30.71	325.15	7.52	-23.19
CCC1=CNC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=N1	REAL300018343870	0	35	-1.0	-56.19	313.04	6.53	-49.66
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1Cl)C1=CC=CC=C1Br	REAL300018343871	0	36	0.0	-38.41	332.58	10.70	-27.71
O=C([O-])C(NCC1=CC2=CN=CC=C2O1)C1=CC=CC=C1Br	REAL300018343872	0	34	-1.0	-44.69	312.21	7.25	-37.44
O=C([O-])C(NCC1=CC=C(C(F)(F)F)S1)C1=CC=CC=C1Br	REAL300018343873	0	32	-1.0	-43.59	321.64	8.72	-34.87
CC1=C2C=C(CNC(C(=O)[O-])C3=CC=CC=C3Br)NC2=CC=C1	REAL300018343874	0	39	-1.0	-45.32	342.48	9.03	-36.29
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)CC1	REAL300018343875	0	43	0.0	-29.32	341.98	8.93	-20.39
O=C([O-])C(NCC1=CSC(C(F)(F)F)=C1)C1=CC=CC=C1Br	REAL300018343876	0	32	-1.0	-44.59	319.23	8.56	-36.03
O=C([O-])C([NH2+]CC1=CSC(C(F)(F)F)=C1)C1=CC=CC=C1Br	REAL300018343876	1	33	0.0	-34.06	321.58	9.60	-24.46
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C(C)=C1	REAL300018343877	0	46	0.0	-28.63	376.50	11.06	-17.57
CCCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C(C)=C1	REAL300018343877	1	45	-1.0	-47.27	374.43	10.10	-37.17
CC1=C(C)NC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=N1	REAL300018343878	0	35	-1.0	-56.35	311.36	6.31	-50.04
CC1=CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)CC1	REAL300018343879	0	37	0.0	-31.35	299.68	9.29	-22.06
O=C([O-])C([NH2+]C1CCC2(CCCC2)CC1)C1=CC=CC=C1Br	REAL300018343880	0	46	0.0	-31.51	345.60	10.91	-20.60
O=C([O-])C(NCC1=CC=C(C(F)F)N=C1)C1=CC=CC=C1Br	REAL300018343881	0	34	-1.0	-46.45	318.03	7.49	-38.96
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)N=C1)C1=CC=CC=C1Br	REAL300018343881	1	35	0.0	-33.38	318.29	8.48	-24.90
O=C([O-])C([NH2+]C1CCC2=CC=CC=C2CC1)C1=CC=CC=C1Br	REAL300018343882	0	43	0.0	-30.56	339.86	11.35	-19.21
CCC1(C)CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)CC1	REAL300018343883	0	45	0.0	-31.91	337.94	10.17	-21.74
O=C([O-])C([NH2+]C1CCCC2=CC=CC=C2C1)C1=CC=CC=C1Br	REAL300018343884	0	43	0.0	-35.39	340.65	11.41	-23.98
CN1C=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C(C(F)F)=N1	REAL300018343885	0	35	-1.0	-54.35	321.01	7.10	-47.25
CN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C(C(F)F)=N1	REAL300018343885	1	36	0.0	-29.18	321.21	8.12	-21.06
CC([NH2+]C(C(=O)[O-])C1=CC=CC=C1Br)C1CCCCCC1	REAL300018343886	0	45	0.0	-28.89	332.96	10.60	-18.29
CCC1(CC)CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)CC1	REAL300018343887	0	48	0.0	-31.20	350.43	10.62	-20.58
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCOC2)C1=CC=CC=C1Br	REAL300018343888	0	41	0.0	-29.10	335.94	9.42	-19.68
O=C([O-])C(NCC1=CC=CC2=C1CCOC2)C1=CC=CC=C1Br	REAL300018343888	1	40	-1.0	-48.08	336.62	8.41	-39.67
O=C([O-])C([NH2+]CC1CC1C1=CC=C(F)C=C1)C1=CC=CC=C1Br	REAL300018343889	0	40	0.0	-35.58	345.25	11.62	-23.96
CC(CC1=COC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343890	0	42	0.0	-33.15	349.95	11.05	-22.10
NS(=O)(=O)C1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343891	0	37	-1.0	-59.20	343.95	3.31	-55.89
NS(=O)(=O)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343891	1	38	0.0	-40.57	343.92	4.40	-36.17
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343892	0	38	-1.0	-43.56	332.30	7.71	-35.85
CC1=CC=C2C=C(CNC(C(=O)[O-])C3=CC=CC=C3Br)NC2=C1	REAL300018343893	0	39	-1.0	-44.65	341.85	9.07	-35.58
O=C([O-])C(NCC1=C2CCCN2N=C1)C1=CC=CC=C1Br	REAL300018343894	0	36	-1.0	-50.62	315.15	7.02	-43.60
O=C([O-])C([NH2+]CC1=C2CCCN2N=C1)C1=CC=CC=C1Br	REAL300018343894	1	37	0.0	-31.92	316.22	8.06	-23.86
O=C([O-])C(NCC1=NN2CCCC2=C1)C1=CC=CC=C1Br	REAL300018343895	0	36	-1.0	-51.99	315.13	6.99	-45.00
O=C([O-])C(NCC1=NC=C(C(F)(F)F)S1)C1=CC=CC=C1Br	REAL300018343896	0	31	-1.0	-43.57	314.25	6.79	-36.78
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C1	REAL300018343897	0	42	0.0	-31.41	330.95	10.16	-21.25
O=C([O-])C(NCC1=CC2=CC=CN=C2O1)C1=CC=CC=C1Br	REAL300018343898	0	34	-1.0	-50.64	311.34	5.89	-44.75
CC1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)CC1	REAL300018343899	0	42	0.0	-32.73	320.07	9.83	-22.90
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)CC1	REAL300018343900	0	45	0.0	-29.26	337.32	10.30	-18.96
CC1(C)CCCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)CC1	REAL300018343901	0	45	0.0	-32.21	328.29	10.04	-22.17
CC(C)(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)CC1	REAL300018343902	0	51	0.0	-32.68	369.90	11.34	-21.34
CC1CC(NC(C(=O)[O-])C2=CC=CC=C2Br)CC[N@@H+]1C	REAL300018343903	0	41	0.0	-61.59	319.22	7.94	-53.65
CC1CC(NC(C(=O)[O-])C2=CC=CC=C2Br)CC[N@H+]1C	REAL300018343903	1	41	0.0	-53.17	312.58	7.72	-45.45
O=C([O-])C(NCC1=CC2=CC(F)=CC=C2O1)C1=CC=CC=C1Br	REAL300018343904	0	35	-1.0	-50.52	325.59	8.99	-41.53
CC([NH2+]C(C(=O)[O-])C1=CC=CC=C1Br)C1CCCO1	REAL300018343905	0	37	0.0	-28.53	292.03	7.09	-21.44
COCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343906	0	40	0.0	-30.96	346.04	9.18	-21.78
COCC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343906	1	39	-1.0	-47.25	344.88	8.15	-39.10
CN(C)CC1=NC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=CS1	REAL300018343907	0	39	-1.0	-49.65	349.81	4.90	-44.75
CC1=CC=C(CC[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343908	0	39	0.0	-35.45	332.60	10.90	-24.55
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1OC	REAL300018343909	0	44	0.0	-31.42	359.81	9.15	-22.27
COC1=CC(C)=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1OC	REAL300018343909	1	43	-1.0	-46.50	360.97	8.19	-38.31
O=C([O-])C([NH2+]CC1=CC=CC=C1C1CC1)C1=CC=CC=C1Br	REAL300018343910	0	40	0.0	-28.55	328.95	11.33	-17.22
O=C([O-])C(NCC1=CC=CC=C1C1CC1)C1=CC=CC=C1Br	REAL300018343910	1	39	-1.0	-47.52	336.15	10.52	-37.00
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1F)C1=CC=CC=C1Br	REAL300018343911	0	36	0.0	-39.98	324.29	10.32	-29.66
CC1=CC(CC[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=CC(C)=C1	REAL300018343912	0	42	0.0	-34.36	353.22	11.50	-22.86
CC(CCC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343913	0	39	0.0	-32.53	333.31	10.41	-22.12
O=C([O-])C(NCC1=CC(C2=CC=CC=N2)=NN1)C1=CC=CC=C1Br	REAL300018343914	0	38	-1.0	-49.26	346.03	6.67	-42.59
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343915	0	39	0.0	-34.78	324.34	8.40	-26.38
CN1N=CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Br)=CN=C21	REAL300018343916	0	38	0.0	-35.74	335.28	8.59	-27.15
CN1N=CC2=CC(CNC(C(=O)[O-])C3=CC=CC=C3Br)=CN=C21	REAL300018343916	1	37	-1.0	-51.37	334.07	7.49	-43.88
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343917	0	42	0.0	-36.64	357.60	11.60	-25.04
COCC(CC1CCOCC1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343918	0	47	0.0	-31.07	363.51	8.15	-22.92
CN1C=C(CCC[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=N1	REAL300018343919	0	39	0.0	-36.08	336.80	8.79	-27.29
CC1CCC2=C(C1)SC(CNC(C(=O)[O-])C1=CC=CC=C1Br)=N2	REAL300018343920	0	41	-1.0	-54.02	357.97	8.77	-45.25
CCC1=CN=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)S1	REAL300018343921	0	34	-1.0	-45.28	318.04	7.15	-38.13
O=C([O-])C(NCC1=CC=C(F)N=C1)C1=CC=CC=C1Br	REAL300018343922	0	31	-1.0	-45.89	291.03	6.52	-39.37
O=C([O-])C([NH2+]CC1=CC=C(F)N=C1)C1=CC=CC=C1Br	REAL300018343922	1	32	0.0	-36.17	292.24	7.61	-28.56
O=C([O-])C([NH2+]C1CCC2COCCC2C1)C1=CC=CC=C1Br	REAL300018343923	0	44	0.0	-30.57	334.75	8.98	-21.59
CC1(C)CC2(CC([NH2+]C(C(=O)[O-])C3=CC=CC=C3Br)C2)CO1	REAL300018343924	0	44	0.0	-34.72	352.49	8.91	-25.81
CC1CC2(CC([NH2+]C(C(=O)[O-])C3=CC=CC=C3Br)C2)CO1	REAL300018343925	0	41	0.0	-33.94	332.24	8.22	-25.72
O=C([O-])C([NH2+]C1CCOC2=CC=CC=C2C1)C1=CC=CC=C1Br	REAL300018343926	0	41	0.0	-33.59	334.38	9.66	-23.93
O=C([O-])C([NH2+]C1CCCC2=C(C=CS2)C1)C1=CC=CC=C1Br	REAL300018343927	0	40	0.0	-35.82	333.28	10.61	-25.21
CN1C=NC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Br)=C21	REAL300018343928	0	39	0.0	-32.07	325.72	10.59	-21.48
CN1C=NC2=CC=CC(CNC(C(=O)[O-])C3=CC=CC=C3Br)=C21	REAL300018343928	1	38	-1.0	-47.92	329.79	9.68	-38.24
COC1=CC=C(C)C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343929	0	40	0.0	-31.11	335.30	9.36	-21.75
COC1=CC=C(C)C(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343929	1	39	-1.0	-48.53	334.74	8.20	-40.33
O=C([O-])C(NCC1=NOC(C2CCC2)=C1)C1=CC=CC=C1Br	REAL300018343930	0	38	-1.0	-46.02	334.83	8.70	-37.32
CC1(C2=CC(CNC(C(=O)[O-])C3=CC=CC=C3Br)=NO2)CC1	REAL300018343931	0	38	-1.0	-45.64	336.20	8.62	-37.02
CCC1=CC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343932	0	39	0.0	-28.00	320.25	10.63	-17.37
CCC1=CC=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343932	1	38	-1.0	-46.03	321.24	9.66	-36.37
CC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343933	0	36	0.0	-32.67	318.80	10.19	-22.48
CC1=CC(F)=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343933	1	35	-1.0	-47.78	317.59	9.10	-38.68
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C(C)=C1C	REAL300018343934	0	42	0.0	-27.24	333.37	10.99	-16.25
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C(C)=C1C	REAL300018343934	1	41	-1.0	-49.62	339.24	10.19	-39.43
O=C([O-])C(NCC1=CN=C2CCCCCN12)C1=CC=CC=C1Br	REAL300018343935	0	42	-1.0	-48.46	344.69	8.87	-39.59
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NO1)C1=CC=CC=C1Br	REAL300018343936	0	38	-1.0	-47.61	344.79	9.59	-38.02
CCN1CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Br)=CC=C21	REAL300018343937	0	45	0.0	-30.81	362.13	9.59	-21.22
CCN1CCC2=CC(CNC(C(=O)[O-])C3=CC=CC=C3Br)=CC=C21	REAL300018343937	1	44	-1.0	-50.69	364.34	8.76	-41.93
CC1(C)CC2(CO1)CCC([NH2+]C(C(=O)[O-])C1=CC=CC=C1Br)CC2	REAL300018343938	0	50	0.0	-32.70	375.76	9.74	-22.96
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=CC=C1C1CC1	REAL300018343939	0	43	0.0	-29.25	355.90	12.02	-17.23
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=CC=C1C1CC1	REAL300018343939	1	42	-1.0	-47.41	357.78	11.04	-36.37
CCOC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=CC=N1	REAL300018343940	0	38	-1.0	-47.55	339.70	6.06	-41.49
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=CC=N1	REAL300018343940	1	39	0.0	-33.82	337.81	7.04	-26.78
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1C1CC1	REAL300018343941	0	43	0.0	-29.55	356.11	12.08	-17.47
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1C1CC1	REAL300018343941	1	42	-1.0	-46.87	354.98	11.10	-35.77
O=C([O-])C([NH2+]C1CC(C2CCC2)C1)C1=CC=CC=C1Br	REAL300018343942	0	40	0.0	-32.62	319.20	10.15	-22.47
O=C([O-])C(NCC1=CN=C(C2CCOCC2)O1)C1=CC=CC=C1Br	REAL300018343943	0	42	-1.0	-45.74	361.94	4.91	-40.83
O=C([O-])C(NCC1=NOC(C2CC2)=C1)C1=CC=CC=C1Br	REAL300018343944	0	35	-1.0	-50.86	319.34	8.15	-42.71
CC1OC2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Br)C=C2C1C	REAL300018343945	0	44	0.0	-31.95	364.37	10.56	-21.39
CC1OC2=CC=C(CNC(C(=O)[O-])C3=CC=CC=C3Br)C=C2C1C	REAL300018343945	1	43	-1.0	-50.97	363.16	9.47	-41.50
CC(C)C1=CC=C(O)C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343946	0	43	0.0	-30.98	357.62	8.76	-22.22
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)NN=C1C(F)(F)F	REAL300018343947	0	35	-1.0	-44.40	329.55	6.29	-38.11
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)NN=C1C(F)(F)F	REAL300018343947	1	36	0.0	-33.17	329.48	7.38	-25.79
O=C([O-])C([NH2+]C1CCC2(CCC2)CC1)C1=CC=CC=C1Br	REAL300018343948	0	43	0.0	-31.88	331.12	10.44	-21.44
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1O	REAL300018343949	0	36	-1.0	-48.59	320.92	6.33	-42.26
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1O	REAL300018343949	1	37	0.0	-32.18	322.07	7.35	-24.83
O=C([O-])C(NCC1=NC(C2CC2)=CS1)C1=CC=CC=C1Br	REAL300018343950	0	35	-1.0	-47.77	325.90	7.66	-40.11
O=C([O-])C(NCC1=CN(CC2CC2)N=N1)C1=CC=CC=C1Br	REAL300018343951	0	38	-1.0	-55.23	340.31	7.32	-47.91
O=C([O-])C([NH2+]CC1=CC=C2CCOC2=C1)C1=CC=CC=C1Br	REAL300018343952	0	38	0.0	-29.87	324.73	9.24	-20.63
O=C([O-])C(NCC1=CC=C2CCOC2=C1)C1=CC=CC=C1Br	REAL300018343952	1	37	-1.0	-47.65	326.64	8.26	-39.39
O=C([O-])C(NCC1=NC2=C(CCCC2)N1)C1=CC=CC=C1Br	REAL300018343953	0	39	-1.0	-57.34	334.25	7.48	-49.86
O=C([O-])C([NH2+]CC1=CC=C2COCCC2=C1)C1=CC=CC=C1Br	REAL300018343954	0	41	0.0	-31.08	341.16	9.48	-21.60
O=C([O-])C(NCC1=CC=C2COCCC2=C1)C1=CC=CC=C1Br	REAL300018343954	1	40	-1.0	-48.04	343.32	8.54	-39.50
O=C([O-])C([NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1)C1=CC=CC=C1Br	REAL300018343955	0	41	0.0	-34.93	355.26	9.30	-25.63
O=C([O-])C(NCC1=CN=CC(C2=CC=CN=C2)=C1)C1=CC=CC=C1Br	REAL300018343955	1	40	-1.0	-51.51	354.55	8.29	-43.22
CSC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343956	0	37	0.0	-32.31	327.68	10.42	-21.89
CSC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343956	1	36	-1.0	-54.24	329.99	9.38	-44.86
O=C([O-])C([NH2+]C1CCC2=CC(Cl)=CC=C2C1)C1=CC=CC=C1Br	REAL300018343957	0	40	0.0	-33.42	340.74	11.26	-22.16
CC1(C)C2CC([NH2+]C(C(=O)[O-])C3=CC=CC=C3Br)CC21	REAL300018343958	0	40	0.0	-29.15	313.87	9.93	-19.22
CCN1C=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=N1	REAL300018343959	0	35	-1.0	-58.40	315.70	6.98	-51.42
O=C([O-])C(NCC1=CC=C(CC2CC2)S1)C1=CC=CC=C1Br	REAL300018343960	0	39	-1.0	-49.16	354.95	10.61	-38.55
O=C([O-])C([NH2+]CC1=CC=C(OC2CC2)C=C1)C1=CC=CC=C1Br	REAL300018343961	0	41	0.0	-31.73	349.42	10.37	-21.36
O=C([O-])C(NCC1=CC=C(OC2CC2)C=C1)C1=CC=CC=C1Br	REAL300018343961	1	40	-1.0	-50.15	350.30	9.34	-40.81
C[NH+](C)CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343962	0	48	1.0	-67.79	391.84	12.21	-55.58
C[NH+](C)CCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1	REAL300018343962	1	47	0.0	-72.45	391.60	11.18	-61.27
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)OC2=CC=C(F)C=C12	REAL300018343963	0	38	-1.0	-46.54	344.53	9.65	-36.89
CCCN1C=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=N1	REAL300018343964	0	38	-1.0	-58.30	337.20	7.74	-50.56
CC(C)N1C=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=N1	REAL300018343965	0	38	-1.0	-57.67	333.35	7.54	-50.13
CC(C)(C)C1=CN=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343966	0	43	-1.0	-46.31	362.12	8.92	-37.39
CC(C)(C)C1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343966	1	44	0.0	-29.69	360.28	9.89	-19.80
O=C([O-])C(NCC1=NN(CC(F)(F)F)C=C1)C1=CC=CC=C1Br	REAL300018343967	0	35	-1.0	-60.56	332.55	7.52	-53.04
CN1C(CNC(C(=O)[O-])C2=CC=CC=C2Br)=NC2=C1CCCC2	REAL300018343968	0	42	-1.0	-47.06	352.56	9.11	-37.95
CC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=N1	REAL300018343969	0	34	-1.0	-47.80	305.17	7.27	-40.53
O=C([O-])C(NCC1=CC2=CC=CC=C2C=N1)C1=CC=CC=C1Br	REAL300018343970	0	37	-1.0	-53.56	331.92	8.85	-44.71
COC1=NC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=CC=C1C	REAL300018343971	0	38	-1.0	-46.15	335.92	5.87	-40.28
O=C([O-])C(NCC1=CC=CC(C(F)F)=C1F)C1=CC=CC=C1Br	REAL300018343972	0	35	-1.0	-63.47	328.36	9.30	-54.17
O=C([O-])C([NH2+]CC1=CC=CC(C(F)F)=C1F)C1=CC=CC=C1Br	REAL300018343972	1	36	0.0	-36.07	325.50	10.32	-25.75
O=C([O-])C([NH2+]CC1=CC=CC2=C1COCC2)C1=CC=CC=C1Br	REAL300018343973	0	41	0.0	-30.65	331.83	9.33	-21.32
O=C([O-])C(NCC1=CC=CC2=C1COCC2)C1=CC=CC=C1Br	REAL300018343973	1	40	-1.0	-49.45	336.55	8.43	-41.02
CCOC1=CC=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343974	0	39	-1.0	-48.98	356.51	9.24	-39.74
CCOC1=CC=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343974	1	40	0.0	-27.52	355.60	10.19	-17.33
O=C([O-])C(NCC1=CC2=C(CCCC2)O1)C1=CC=CC=C1Br	REAL300018343975	0	39	-1.0	-53.28	335.58	9.22	-44.06
CCC(C)N1N=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343976	0	41	-1.0	-44.12	349.93	8.24	-35.88
O=C([O-])C(NCC1=CN(C2CCCCC2)N=C1)C1=CC=CC=C1Br	REAL300018343977	0	45	-1.0	-49.44	375.95	9.45	-39.99
O=C([O-])C([NH2+]CC1=CN(C2CCCCC2)N=C1)C1=CC=CC=C1Br	REAL300018343977	1	46	0.0	-29.89	373.54	10.45	-19.44
O=C([O-])C([NH2+]C1CC2CCCCC2C1)C1=CC=CC=C1Br	REAL300018343978	0	43	0.0	-31.00	331.82	10.61	-20.39
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=N1	REAL300018343979	0	39	0.0	-30.41	328.91	6.67	-23.74
COC1=CC(C)=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=N1	REAL300018343979	1	38	-1.0	-43.43	330.09	5.70	-37.73
O=C([O-])C(NCC1=NC2=CC=CC=C2S1)C1=CC=CC=C1Br	REAL300018343980	0	34	-1.0	-48.09	321.50	7.88	-40.21
COC1=CC=CC(C2CC([NH2+]C(C(=O)[O-])C3=CC=CC=C3Br)C2)=C1	REAL300018343981	0	44	0.0	-34.85	359.51	10.32	-24.53
CC1=NOC(C2CC([NH2+]C(C(=O)[O-])C3=CC=CC=C3Br)C2)=N1	REAL300018343982	0	38	0.0	-39.94	322.46	6.66	-33.28
O=C([O-])C([NH2+]C1CC(C2CCOCC2)C1)C1=CC=CC=C1Br	REAL300018343983	0	44	0.0	-33.61	343.37	8.90	-24.71
CCCN1C=NC=C1CNC(C(=O)[O-])C1=CC=CC=C1Br	REAL300018343984	0	38	-1.0	-45.58	328.57	9.29	-36.29
O=C([O-])C([NH2+]CC=CC1=CC=C2OCOC2=C1)C1=CC=CC=C1Br	REAL300018343985	0	40	0.0	-35.71	345.15	9.31	-26.40
O=C([O-])C(NCC=CC1=CC=C2OCOC2=C1)C1=CC=CC=C1Br	REAL300018343985	1	39	-1.0	-50.40	348.41	8.35	-42.05
O=C([O-])C([NH2+]CC1=CC=C(CC2CCC2)C=C1)C1=CC=CC=C1Br	REAL300018343986	0	46	0.0	-29.29	378.55	12.91	-16.38
O=C([O-])C(NCC1=CC=C(CC2CCC2)C=C1)C1=CC=CC=C1Br	REAL300018343986	1	45	-1.0	-46.15	379.83	11.92	-34.23
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C(C)=C1	REAL300018343987	0	46	0.0	-31.31	365.73	10.43	-20.88
CCC1=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=NN1CC	REAL300018343988	0	41	-1.0	-46.39	349.00	8.36	-38.03
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C(C(F)(F)F)=CO1	REAL300018343989	0	35	-1.0	-45.49	330.30	8.21	-37.28
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C(C(F)(F)F)=CO1	REAL300018343989	1	36	0.0	-33.95	330.34	9.25	-24.70
CC(F)(F)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343990	0	39	0.0	-33.30	342.90	10.98	-22.32
CC(F)(F)C1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018343990	1	38	-1.0	-52.17	341.83	9.94	-42.23
O=C([O-])C([NH2+]C1CC2CCCCCC2C1)C1=CC=CC=C1Br	REAL300018343991	0	46	0.0	-29.47	343.16	10.92	-18.55
CC1CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)CC2=CC=CC=C21	REAL300018343992	0	46	0.0	-35.64	356.45	11.89	-23.75
O=C([O-])C([NH2+]CC1=CC=C2CCOCC2=C1)C1=CC=CC=C1Br	REAL300018343993	0	41	0.0	-31.50	343.39	9.54	-21.96
O=C([O-])C(NCC1=CC=C2CCOCC2=C1)C1=CC=CC=C1Br	REAL300018343993	1	40	-1.0	-50.58	342.31	8.50	-42.08
O=C([O-])C(NCC1=CC(C2=CC=NC=C2)=NN1)C1=CC=CC=C1Br	REAL300018343994	0	38	-1.0	-47.75	344.89	6.61	-41.14
O=C([O-])C([NH2+]CC=CC1=CC=NC=C1)C1=CC=CC=C1Br	REAL300018343995	0	36	0.0	-34.64	314.93	8.95	-25.69
O=C([O-])C(NCC=CC1=CC=NC=C1)C1=CC=CC=C1Br	REAL300018343995	1	35	-1.0	-45.39	315.91	7.97	-37.42
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)N=C1	REAL300018343996	0	37	-1.0	-49.88	326.59	8.00	-41.88
O=C([O-])C([NH2+]CC1=CC2=CN=CC=C2C=C1)C1=CC=CC=C1Br	REAL300018343997	0	38	0.0	-34.19	331.92	9.92	-24.27
O=C([O-])C(NCC1=CC2=CN=CC=C2C=C1)C1=CC=CC=C1Br	REAL300018343997	1	37	-1.0	-46.57	329.71	8.88	-37.69
CC1=CC2=CC=CC(CNC(C(=O)[O-])C3=CC=CC=C3Br)=C2O1	REAL300018343998	0	38	-1.0	-54.80	338.88	9.61	-45.19
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Br)C=C1F	REAL300018343999	0	43	0.0	-32.41	366.49	10.38	-22.03
CC(C)OC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Br)C=C1F	REAL300018343999	1	42	-1.0	-44.32	365.34	9.36	-34.96
CC1=NN(C2CCCC2)C(CNC(C(=O)[O-])C2=CC=CC=C2Br)=C1	REAL300018344000	0	45	-1.0	-44.26	377.93	9.52	-34.74
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1F	REAL300018344589	0	36	0.0	-34.06	314.55	10.10	-23.96
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1F	REAL300018344589	1	35	-1.0	-48.19	314.34	9.08	-39.11
CC1(C)CC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)CC(C)(C)C1	REAL300018344591	0	48	0.0	-32.19	355.12	10.59	-21.60
O=C([O-])C([NH2+]C1CCC2=CC(Br)=CC=C2C1)C1=CC=CC=C1Cl	REAL300018344592	0	40	0.0	-34.14	341.98	11.29	-22.85
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344593	0	46	0.0	-37.25	376.50	11.55	-25.70
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C(Cl)=C1OC	REAL300018344594	0	40	-1.0	-49.77	358.94	8.15	-41.62
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C(Cl)=C1OC	REAL300018344594	1	41	0.0	-35.13	356.65	9.04	-26.09
O=C([O-])C(NCC1=CC=C(C2=CC=CS2)C=C1)C1=CC=CC=C1Cl	REAL300018344595	0	39	-1.0	-50.98	355.42	10.97	-40.01
O=C([O-])C(NCC1=CC2=CC=CC=C2S1)C1=CC=CC=C1Cl	REAL300018344596	0	35	-1.0	-48.75	323.88	9.92	-38.83
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2S1)C1=CC=CC=C1Cl	REAL300018344596	1	36	0.0	-29.81	323.86	10.94	-18.87
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344597	0	43	0.0	-31.60	357.09	10.24	-21.36
CC(C)OC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344597	1	42	-1.0	-50.91	357.33	9.19	-41.72
CCCCCCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344598	0	55	0.0	-30.83	444.39	13.48	-17.35
CCCCCCCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344598	1	54	-1.0	-50.35	446.91	12.49	-37.86
CC(C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl)CC1=CC=C(C(C)(C)C)C=C1	REAL300018344599	0	54	0.0	-31.45	418.47	13.69	-17.76
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=CC=C1F	REAL300018344600	0	36	0.0	-31.85	312.26	10.03	-21.82
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=CC=C1F	REAL300018344600	1	35	-1.0	-43.89	312.02	9.04	-34.85
O=C([O-])C([NH2+]CC1=C2NC=CC2=CC=C1)C1=CC=CC=C1Cl	REAL300018344601	0	37	0.0	-28.93	314.98	9.34	-19.59
O=C([O-])C(NCC1=CSC([N+](=O)[O-])=C1)C1=CC=CC=C1Cl	REAL300018344602	0	31	-1.0	-46.61	305.35	8.14	-38.47
CC(C)CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344603	0	45	0.0	-30.34	368.97	12.08	-18.26
CC(C)CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344603	1	44	-1.0	-47.47	368.77	11.06	-36.41
CC1=CC=C(C2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Cl)=C2)C=C1	REAL300018344604	0	46	0.0	-32.72	383.37	13.47	-19.25
CC1=CC=C(C2=CC=CC(CNC(C(=O)[O-])C3=CC=CC=C3Cl)=C2)C=C1	REAL300018344604	1	45	-1.0	-50.50	380.91	12.42	-38.08
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=CC(C)=C1	REAL300018344605	0	39	0.0	-29.60	328.36	10.66	-18.94
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=CC(C)=C1	REAL300018344605	1	38	-1.0	-52.37	329.42	9.62	-42.75
COC1=CC=C(Br)C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344606	0	36	-1.0	-48.86	334.13	8.28	-40.58
COC1=CC=C(Br)C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344606	1	37	0.0	-28.74	329.77	9.21	-19.53
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1[N+](=O)[O-]	REAL300018344607	0	39	0.0	-37.33	341.07	10.07	-27.26
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1[N+](=O)[O-]	REAL300018344607	1	38	-1.0	-46.03	342.03	9.11	-36.92
O=C([O-])C([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1=CC=CC=C1Cl	REAL300018344608	0	33	0.0	-31.77	321.30	10.40	-21.37
O=C([O-])C(NCC1=CC(Cl)=CC(Cl)=C1)C1=CC=CC=C1Cl	REAL300018344608	1	32	-1.0	-43.04	319.86	9.39	-33.65
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344609	0	46	0.0	-33.42	382.57	13.48	-19.94
CC1=CC=CC=C1C1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344609	1	45	-1.0	-55.15	382.62	12.39	-42.76
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)F)=C1)C1=CC=CC=C1Cl	REAL300018344610	0	37	0.0	-34.20	323.41	8.91	-25.29
O=C([O-])C(NCC1=CC=CC(OC(F)F)=C1)C1=CC=CC=C1Cl	REAL300018344610	1	36	-1.0	-53.73	325.81	7.89	-45.84
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1OCC	REAL300018344611	0	47	0.0	-33.66	390.29	10.43	-23.23
CCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1OCC	REAL300018344611	1	46	-1.0	-48.04	390.08	9.41	-38.63
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)CC1	REAL300018344612	0	45	0.0	-29.32	336.04	10.69	-18.63
O=C([O-])C([NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1)C1=CC=CC=C1Cl	REAL300018344613	0	36	0.0	-33.22	339.73	10.81	-22.41
O=C([O-])C(NCC1=CC=C(Cl)C(C(F)(F)F)=C1)C1=CC=CC=C1Cl	REAL300018344613	1	35	-1.0	-41.45	338.40	9.79	-31.66
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O=C([O-])C([NH2+]CC1=CC=C(F)C=C1Br)C1=CC=CC=C1Cl	REAL300018344614	1	33	0.0	-31.64	306.61	9.96	-21.68
O=C([O-])C([NH2+]CC1=CC=C2OC(F)(F)OC2=C1)C1=CC=CC=C1Cl	REAL300018344615	0	36	0.0	-37.95	327.44	8.50	-29.45
O=C([O-])C(NCC1=CC=C2OC(F)(F)OC2=C1)C1=CC=CC=C1Cl	REAL300018344615	1	35	-1.0	-49.07	325.20	7.43	-41.64
O=C([O-])C([NH2+]CC1=CC=NC2=CC=CC=C12)C1=CC=CC=C1Cl	REAL300018344616	0	38	0.0	-32.34	316.78	9.48	-22.86
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=CC=C1Cl	REAL300018344617	0	37	0.0	-33.57	330.15	9.12	-24.45
O=C([O-])C(NCC1=CC=CC(OC(F)(F)F)=C1)C1=CC=CC=C1Cl	REAL300018344617	1	36	-1.0	-50.12	331.30	8.15	-41.97
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344618	0	39	0.0	-39.41	348.52	6.92	-32.49
CS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344618	1	38	-1.0	-53.78	348.32	5.89	-47.89
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344619	0	47	0.0	-33.69	396.04	12.46	-21.23
COC1=CC=CC=C1C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344619	1	46	-1.0	-53.09	393.50	11.42	-41.67
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344620	0	46	0.0	-32.42	376.20	10.61	-21.81
O=C([O-])C([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=CC=CC=C1Cl	REAL300018344621	0	40	0.0	-34.35	339.13	11.39	-22.96
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1)C1=CC=CC=C1Cl	REAL300018344622	0	43	0.0	-32.75	375.09	13.26	-19.49
O=C([O-])C(NCC1=CC=C(C2=CC=C(Cl)C=C2)C=C1)C1=CC=CC=C1Cl	REAL300018344622	1	42	-1.0	-50.35	376.53	12.26	-38.09
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1)C1=CC=CC=C1Cl	REAL300018344623	0	43	0.0	-32.02	375.60	13.22	-18.80
O=C([O-])C(NCC1=CC=CC(C2=CC=C(Cl)C=C2)=C1)C1=CC=CC=C1Cl	REAL300018344623	1	42	-1.0	-48.42	376.24	12.27	-36.15
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)S1	REAL300018344624	0	35	-1.0	-45.71	318.91	9.10	-36.61
CN1C2=CC=CC=C2N=C1CNC(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344625	0	38	-1.0	-47.05	332.91	8.73	-38.32
O=C([O-])C([NH2+]CC1=CC=C2OCCC2=C1)C1=CC=CC=C1Cl	REAL300018344626	0	38	0.0	-32.58	320.03	9.17	-23.41
O=C([O-])C(NCC1=CC=C2OCCC2=C1)C1=CC=CC=C1Cl	REAL300018344626	1	37	-1.0	-50.85	321.47	8.17	-42.68
O=C([O-])C([NH2+]CC1=CSC(Br)=C1)C1=CC=CC=C1Cl	REAL300018344627	0	30	0.0	-32.35	295.81	9.01	-23.34
O=C([O-])C(NCC1=CSC(Br)=C1)C1=CC=CC=C1Cl	REAL300018344627	1	29	-1.0	-49.08	298.21	7.98	-41.10
O=C([O-])C([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1=CC=CC=C1Cl	REAL300018344628	0	44	0.0	-33.73	361.75	9.30	-24.43
O=C([O-])C(NCC1=CC=C(N2CCCC2)N=C1)C1=CC=CC=C1Cl	REAL300018344628	1	43	-1.0	-49.80	360.48	8.21	-41.59
CS(=O)(=O)NC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344629	0	41	0.0	-39.52	360.08	6.11	-33.41
CS(=O)(=O)NC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344629	1	40	-1.0	-54.66	360.14	5.02	-49.64
O=C([O-])C([NH2+]CC1=C2C=CNC2=CC=C1)C1=CC=CC=C1Cl	REAL300018344630	0	37	0.0	-31.49	317.50	9.42	-22.07
O=C([O-])C([NH2+]CC1=CC=C2C=CNC2=C1)C1=CC=CC=C1Cl	REAL300018344631	0	37	0.0	-33.22	319.20	9.41	-23.81
O=C([O-])C(NCC1=CC=C2C=CNC2=C1)C1=CC=CC=C1Cl	REAL300018344631	1	36	-1.0	-50.12	317.86	8.40	-41.72
CC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344632	0	36	0.0	-28.98	307.20	9.50	-19.48
O=C([O-])C(NCC1=CC=CC2=C1OC(F)(F)O2)C1=CC=CC=C1Cl	REAL300018344633	0	35	-1.0	-53.77	324.89	7.51	-46.26
O=C([O-])C([NH2+]CC1=CC=CC2=C1OC(F)(F)O2)C1=CC=CC=C1Cl	REAL300018344633	1	36	0.0	-39.25	326.10	8.49	-30.76
CC1(C)CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Cl)=CC=C2O1	REAL300018344634	0	47	0.0	-30.91	376.14	11.14	-19.77
CC1(C)CCC2=CC(CNC(C(=O)[O-])C3=CC=CC=C3Cl)=CC=C2O1	REAL300018344634	1	46	-1.0	-48.26	375.86	10.23	-38.03
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344635	0	48	0.0	-29.79	362.39	12.22	-17.57
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1=CC=CC=C1Cl	REAL300018344636	0	42	0.0	-33.37	356.97	11.03	-22.34
O=C([O-])C(NCC1=CC=CC(C2=CC=CN=C2)=C1)C1=CC=CC=C1Cl	REAL300018344636	1	41	-1.0	-49.52	354.54	9.98	-39.54
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1=CC=CC=C1Cl	REAL300018344637	0	42	0.0	-35.43	355.90	11.06	-24.37
O=C([O-])C(NCC1=CC=CC(C2=CC=NC=C2)=C1)C1=CC=CC=C1Cl	REAL300018344637	1	41	-1.0	-54.12	354.72	10.01	-44.11
C[NH+]1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Cl)C=C2)CC1	REAL300018344638	0	51	1.0	-68.26	396.80	10.38	-57.88
O=C([O-])C([NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1)C1=CC=CC=C1Cl	REAL300018344639	0	42	0.0	-35.31	369.15	7.89	-27.42
O=C([O-])C(NCC1=CC=C(OC2=CN=CC=N2)C=C1)C1=CC=CC=C1Cl	REAL300018344639	1	41	-1.0	-48.21	366.63	6.83	-41.38
O=C([O-])C([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1=CC=CC=C1Cl	REAL300018344640	0	43	0.0	-37.62	346.15	7.16	-30.46
O=C([O-])C([NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1)C1=CC=CC=C1Cl	REAL300018344641	0	48	0.0	-32.81	394.23	10.38	-22.43
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=C2Cl)CC1)C1=CC=CC=C1Cl	REAL300018344642	0	48	0.0	-31.40	392.95	10.33	-21.07
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=N2)CC1)C1=CC=CC=C1Cl	REAL300018344643	0	47	0.0	-33.29	372.32	8.15	-25.14
O=C([O-])C(NCC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC=CC=C1Cl	REAL300018344644	0	39	-1.0	-45.74	352.86	9.64	-36.10
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC=CC=C1Cl	REAL300018344644	1	40	0.0	-33.31	350.79	10.61	-22.70
O=C([O-])C(NCC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=CC=CC=C1Cl	REAL300018344645	0	39	-1.0	-45.61	363.18	10.09	-35.52
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=CC=CC=C1Cl	REAL300018344645	1	40	0.0	-32.85	361.11	11.06	-21.79
CC(C)(C)N1C=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=N1	REAL300018344646	0	41	-1.0	-46.85	349.27	8.19	-38.66
CC(C)(C)N1C=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=N1	REAL300018344646	1	42	0.0	-31.42	350.60	9.21	-22.21
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)C1=CC=CC=C1Cl	REAL300018344647	0	40	0.0	-33.25	356.46	10.02	-23.23
O=C([O-])C(NCC1=CC=C(OCC(F)(F)F)C=C1)C1=CC=CC=C1Cl	REAL300018344647	1	39	-1.0	-50.43	358.99	9.03	-41.40
O=C([O-])C([NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1)C1=CC=CC=C1Cl	REAL300018344648	0	53	1.0	-66.26	419.61	12.36	-53.90
O=C([O-])C(NCC1=CC=C(OCC[NH+]2CCCC2)C=C1)C1=CC=CC=C1Cl	REAL300018344648	1	52	0.0	-69.12	419.42	11.34	-57.78
O=C([O-])C(NCC1=CC=C(C2=CC=CC(Cl)=C2)S1)C1=CC=CC=C1Cl	REAL300018344649	0	39	-1.0	-50.41	371.20	11.60	-38.81
O=C([O-])C(NCC1=CN=C(N2CCCC2)N=C1)C1=CC=CC=C1Cl	REAL300018344650	0	42	-1.0	-45.95	356.58	8.24	-37.71
O=C([O-])C([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1=CC=CC=C1Cl	REAL300018344650	1	43	0.0	-33.71	354.57	9.21	-24.50
O=C([O-])C([NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1)C1=CC=CC=C1Cl	REAL300018344651	0	46	0.0	-34.90	393.97	10.90	-24.00
O=C([O-])C(NCC1=CC=C(OCC2=CC=NC=C2)C=C1)C1=CC=CC=C1Cl	REAL300018344651	1	45	-1.0	-52.56	394.22	9.86	-42.70
O=C([O-])C([NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1)C1=CC=CC=C1Cl	REAL300018344652	0	46	0.0	-33.05	391.78	10.98	-22.07
O=C([O-])C(NCC1=CC=CC(OCC2=CC=CC=N2)=C1)C1=CC=CC=C1Cl	REAL300018344652	1	45	-1.0	-48.86	389.33	9.93	-38.93
C[NH+](C)CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344653	0	49	1.0	-65.76	393.77	11.02	-54.74
C[NH+](C)CCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344653	1	48	0.0	-72.26	393.81	10.00	-62.26
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344654	0	44	0.0	-31.33	369.63	8.79	-22.54
COCCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344654	1	43	-1.0	-49.72	370.28	7.84	-41.88
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1Cl	REAL300018344655	0	37	0.0	-32.20	333.36	9.24	-22.96
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1Cl	REAL300018344655	1	36	-1.0	-45.49	333.15	8.22	-37.27
O=C([O-])C([NH2+]CC1=CC2=CC(Cl)=CC(Cl)=C2OC1)C1=CC=CC=C1Cl	REAL300018344656	0	39	0.0	-33.29	364.44	10.89	-22.40
O=C([O-])C(NCC1=CC2=CC(Cl)=CC(Cl)=C2OC1)C1=CC=CC=C1Cl	REAL300018344656	1	38	-1.0	-47.57	365.82	9.93	-37.64
O=C([O-])C(NCC1=CSC(C2=CC=CC=N2)=N1)C1=CC=CC=C1Cl	REAL300018344657	0	37	-1.0	-53.15	345.57	7.34	-45.81
COC1=NC=C(Br)C=C1CNC(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344658	0	35	-1.0	-45.81	334.97	5.71	-40.10
COC1=NC=C(Br)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344658	1	36	0.0	-31.20	331.28	6.71	-24.49
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344659	0	35	-1.0	-51.29	311.28	5.17	-46.12
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344659	1	36	0.0	-33.43	309.98	6.11	-27.32
O=C([O-])C(NCC1=CC=C(Br)C=N1)C1=CC=CC=C1Cl	REAL300018344660	0	31	-1.0	-52.88	303.22	7.16	-45.72
O=C([O-])C([NH2+]CC1=CC=C(Br)C=N1)C1=CC=CC=C1Cl	REAL300018344660	1	32	0.0	-34.64	304.12	8.15	-26.49
O=C([O-])C(NCC1=CN=C(N2CCOCC2)S1)C1=CC=CC=C1Cl	REAL300018344661	0	41	-1.0	-50.96	360.31	5.61	-45.35
O=C([O-])C([NH2+]CC1=CC=CC2=NC=CC=C12)C1=CC=CC=C1Cl	REAL300018344662	0	38	0.0	-32.81	319.32	9.56	-23.25
O=C([O-])C([NH2+]CC1=CC=CC(OCC(F)(F)F)=C1)C1=CC=CC=C1Cl	REAL300018344663	0	40	0.0	-36.62	357.41	10.09	-26.53
O=C([O-])C(NCC1=CC=CC(OCC(F)(F)F)=C1)C1=CC=CC=C1Cl	REAL300018344663	1	39	-1.0	-56.16	356.23	9.04	-47.12
O=C([O-])C(NCC1=CC=CC2=C1OCCO2)C1=CC=CC=C1Cl	REAL300018344664	0	38	-1.0	-56.57	329.96	7.49	-49.08
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCO2)C1=CC=CC=C1Cl	REAL300018344664	1	39	0.0	-33.34	329.43	8.62	-24.72
O=C([O-])C(NCC1=CC=CC2=C1OCCCO2)C1=CC=CC=C1Cl	REAL300018344665	0	41	-1.0	-58.45	348.42	8.27	-50.18
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCCO2)C1=CC=CC=C1Cl	REAL300018344665	1	42	0.0	-36.29	346.34	9.42	-26.87
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)C1=CC=CC=C1Cl	REAL300018344666	0	40	0.0	-33.15	345.71	11.50	-21.65
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Br)=C2)C1)C1=CC=CC=C1Cl	REAL300018344667	0	40	0.0	-33.19	350.28	11.60	-21.59
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C1=CC=CC=C1Cl	REAL300018344668	0	40	0.0	-30.47	341.59	11.49	-18.98
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CC1=CC(N(C)C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344743	0	44	0.0	-29.11	352.83	10.37	-18.74
O=C([O-])C([NH2+]CC1=CC=C2CCCC2=C1)C1=CC=CC=C1Cl	REAL300018344744	0	40	0.0	-30.30	333.26	11.30	-19.00
O=C([O-])C(NCC1=CC=C2CCCC2=C1)C1=CC=CC=C1Cl	REAL300018344744	1	39	-1.0	-48.17	330.81	10.25	-37.92
CC1=CC=CC=C1CC(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344745	0	42	0.0	-35.23	338.92	11.17	-24.06
CC1=CC=CC(CC(C)[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344746	0	42	0.0	-29.88	339.41	11.31	-18.57
COC1=CC2=C(C=C1CNC(C(=O)[O-])C1=CC=CC=C1Cl)OCO2	REAL300018344747	0	39	-1.0	-48.99	339.69	6.41	-42.58
COC1=CC2=C(C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl)OCO2	REAL300018344747	1	40	0.0	-33.01	340.73	7.41	-25.60
COC1=CC(Cl)=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1OC	REAL300018344748	0	40	-1.0	-47.06	359.52	8.03	-39.03
COC1=CC(Cl)=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1OC	REAL300018344748	1	41	0.0	-31.52	353.77	8.93	-22.59
COC1=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)SC=C1	REAL300018344749	0	33	-1.0	-51.65	305.42	6.82	-44.83
CC(C)COC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344750	0	46	0.0	-33.39	379.44	11.12	-22.27
CC(C)COC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344750	1	45	-1.0	-55.27	379.51	10.03	-45.24
O=C([O-])C([NH2+]CC1=CC=C(F)C2=CC=CC=C12)C1=CC=CC=C1Cl	REAL300018344751	0	39	0.0	-30.89	326.69	11.38	-19.51
C=CCOC1=C(Cl)C=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1OC	REAL300018344752	0	45	0.0	-33.18	401.30	10.76	-22.42
C=CCOC1=C(Cl)C=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1OC	REAL300018344752	1	44	-1.0	-50.70	400.02	9.67	-41.03
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1CN1C=CC=N1	REAL300018344753	0	47	0.0	-35.20	400.05	10.37	-24.83
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1CN1C=CC=N1	REAL300018344753	1	46	-1.0	-51.53	399.72	9.36	-42.17
CC1(C)CC2=CC=CC(CNC(C(=O)[O-])C3=CC=CC=C3Cl)=C2O1	REAL300018344754	0	43	-1.0	-55.40	362.54	9.63	-45.77
CC1(C)CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Cl)=C2O1	REAL300018344754	1	44	0.0	-32.30	361.43	10.55	-21.75
O=C([O-])C(NCC1=NC2=C(CCCC2)S1)C1=CC=CC=C1Cl	REAL300018344755	0	38	-1.0	-47.81	336.14	8.10	-39.71
O=C([O-])C(NCC1=CC=NC=C1Br)C1=CC=CC=C1Cl	REAL300018344756	0	31	-1.0	-46.85	297.65	7.07	-39.78
O=C([O-])C([NH2+]CC1=CC=NC=C1Br)C1=CC=CC=C1Cl	REAL300018344756	1	32	0.0	-26.44	295.03	8.13	-18.31
O=C([O-])C(NCC1=CC=NC=C1Cl)C1=CC=CC=C1Cl	REAL300018344757	0	31	-1.0	-48.10	295.52	7.00	-41.10
O=C([O-])C([NH2+]CC1=CC=NC=C1Cl)C1=CC=CC=C1Cl	REAL300018344757	1	32	0.0	-27.09	291.42	8.04	-19.05
O=C([O-])C([NH2+]CC1=CC(F)=CC(Br)=C1)C1=CC=CC=C1Cl	REAL300018344758	0	33	0.0	-31.65	313.26	10.02	-21.63
O=C([O-])C(NCC1=CC(F)=CC(Br)=C1)C1=CC=CC=C1Cl	REAL300018344758	1	32	-1.0	-46.07	313.01	9.04	-37.03
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344759	0	39	0.0	-28.16	327.84	11.35	-16.81
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=N1	REAL300018344760	0	36	-1.0	-48.68	321.08	6.94	-41.74
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=N1	REAL300018344760	1	37	0.0	-33.90	320.79	7.98	-25.92
O=C([O-])C([NH2+]CC1=CC=CC(N2C=CC=N2)=C1)C1=CC=CC=C1Cl	REAL300018344761	0	40	0.0	-39.69	344.84	10.60	-29.09
O=C([O-])C(NCC1=CC=CC(N2C=CC=N2)=C1)C1=CC=CC=C1Cl	REAL300018344761	1	39	-1.0	-55.09	344.97	9.51	-45.58
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2C=C1)C1=CC=CC=C1Cl	REAL300018344762	0	38	0.0	-35.48	327.48	9.87	-25.61
O=C([O-])C(NCC1=CC2=CC=NC=C2C=C1)C1=CC=CC=C1Cl	REAL300018344762	1	37	-1.0	-52.96	327.55	8.79	-44.17
CC1=C(Br)SC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344763	0	32	-1.0	-43.31	317.96	8.82	-34.49
O=C([O-])C(NCC1=CC2=CC(Br)=CC=C2O1)C1=CC=CC=C1Cl	REAL300018344764	0	35	-1.0	-51.34	337.31	9.49	-41.85
O=C([O-])C(NCC1=CN=C2CCCN12)C1=CC=CC=C1Cl	REAL300018344765	0	36	-1.0	-48.92	312.50	7.97	-40.95
CS(=O)(=O)N1CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)CC1	REAL300018344766	0	41	0.0	-45.55	341.45	5.21	-40.34
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344767	0	37	0.0	-32.38	323.75	8.76	-23.62
COC1=CC(F)=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344767	1	36	-1.0	-50.68	322.47	7.68	-43.00
CC(CC1=CN=CC=N1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344768	0	37	0.0	-36.67	311.27	6.91	-29.76
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=N1	REAL300018344769	0	42	-1.0	-48.33	358.54	8.33	-40.00
CC(C)(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=N1	REAL300018344769	1	43	0.0	-33.55	359.46	9.35	-24.20
COC1=CC=CC=C1N1CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)CC1	REAL300018344770	0	49	0.0	-33.69	383.56	9.28	-24.41
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C(Cl)=C1	REAL300018344771	0	35	-1.0	-47.67	318.56	9.49	-38.18
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C(Cl)=C1	REAL300018344771	1	36	0.0	-29.88	316.09	10.38	-19.50
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=CC=C1Cl	REAL300018344772	0	34	-1.0	-41.87	328.29	9.41	-32.46
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=CC=C1Cl	REAL300018344772	1	35	0.0	-38.20	328.50	10.43	-27.77
O=C([O-])C([NH2+]CCC1=CC=CC(Cl)=C1)C1=CC=CC=C1Cl	REAL300018344773	0	36	0.0	-36.53	324.75	10.68	-25.85
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=CC=C1OC1=CC=CN=C1	REAL300018344774	0	46	0.0	-33.57	390.83	11.21	-22.36
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=CC=C1OC1=CC=CN=C1	REAL300018344774	1	45	-1.0	-48.71	391.78	10.25	-38.46
CC1=CC=C(C2=NC=C(CNC(C(=O)[O-])C3=CC=CC=C3Cl)S2)C=C1	REAL300018344775	0	41	-1.0	-50.91	371.79	10.05	-40.86
O=C([O-])C([NH2+]CC1=CC(Cl)=CC2=CC=CN=C21)C1=CC=CC=C1Cl	REAL300018344776	0	38	0.0	-32.16	343.05	10.43	-21.73
O=C([O-])C(NCC1=CC(Cl)=CC2=CC=CN=C21)C1=CC=CC=C1Cl	REAL300018344776	1	37	-1.0	-52.78	341.98	9.43	-43.35
O=C([O-])C([NH2+]CC1=C(Cl)C=CC2=CC=CN=C21)C1=CC=CC=C1Cl	REAL300018344777	0	38	0.0	-28.04	336.02	10.19	-17.85
O=C([O-])C(NCC1=C(Cl)C=CC2=CC=CN=C21)C1=CC=CC=C1Cl	REAL300018344777	1	37	-1.0	-57.05	340.25	9.30	-47.75
CS(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344778	0	38	0.0	-38.29	337.75	7.93	-30.36
CS(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344778	1	37	-1.0	-56.73	337.78	6.92	-49.81
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=CC=C1Cl	REAL300018344779	0	34	-1.0	-43.37	325.37	9.49	-33.88
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=CC=C1Cl	REAL300018344779	1	35	0.0	-36.79	322.90	10.38	-26.41
O=C([O-])C(NCC1=CC=C(C2=C(F)C=CC=C2F)O1)C1=CC=CC=C1Cl	REAL300018344780	0	39	-1.0	-59.53	362.88	10.39	-49.14
CC1=CC(F)=CC=C1C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)O1	REAL300018344781	0	42	-1.0	-45.55	373.66	11.02	-34.53
CCC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC=CC=C3Cl)O2)C=C1	REAL300018344782	0	45	-1.0	-46.78	388.45	11.75	-35.03
CC(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)CCO1	REAL300018344783	0	43	0.0	-32.25	335.52	8.57	-23.68
O=C([O-])C([NH2+]CC1=CC=C2CCCCC2=C1)C1=CC=CC=C1Cl	REAL300018344784	0	43	0.0	-30.87	349.18	11.89	-18.98
O=C([O-])C(NCC1=CC=C2CCCCC2=C1)C1=CC=CC=C1Cl	REAL300018344784	1	42	-1.0	-48.62	349.10	10.88	-37.74
O=C([O-])C([NH2+]C1CCC(C2CCCCC2)CC1)C1=CC=CC=C1Cl	REAL300018344785	0	52	0.0	-29.57	377.68	12.57	-17.00
CC(C)CC(C)CC(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344786	0	47	0.0	-32.45	358.70	10.74	-21.71
CC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344787	0	42	0.0	-34.07	345.26	11.36	-22.71
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1C(C)(C)C	REAL300018344788	0	49	0.0	-30.35	386.21	11.31	-19.04
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1C(C)(C)C	REAL300018344788	1	48	-1.0	-46.93	387.18	10.36	-36.57
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)O1	REAL300018344789	0	36	-1.0	-50.52	321.70	6.37	-44.15
CC(C)(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344790	0	46	0.0	-33.70	366.90	10.54	-23.16
CC(C)(C)OC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344790	1	45	-1.0	-55.68	365.71	9.49	-46.19
CC(C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl)C1CCCCC1	REAL300018344791	0	45	0.0	-30.89	341.40	10.76	-20.13
NS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344792	0	38	0.0	-39.34	342.06	4.35	-34.99
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344792	1	37	-1.0	-51.39	341.86	3.33	-48.06
O=C([O-])C([NH2+]C1CCC2=CC=CC(Cl)=C2C1)C1=CC=CC=C1Cl	REAL300018344793	0	40	0.0	-35.81	339.08	11.36	-24.45
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C(C)=C1	REAL300018344794	0	43	0.0	-30.64	349.34	10.14	-20.50
CCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C(C)=C1	REAL300018344794	1	42	-1.0	-45.49	348.02	9.12	-36.37
COC1=CC(C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344795	0	40	0.0	-31.55	336.08	9.42	-22.13
COC1=CC(C)=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344795	1	39	-1.0	-52.35	336.19	8.41	-43.94
NC1=C(Cl)C=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344796	0	34	-1.0	-42.75	329.17	7.31	-35.44
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344796	1	35	0.0	-29.71	327.15	8.44	-21.27
O=C([O-])C([NH2+]C1CCC(C2=CC=C(F)C=C2)C1)C1=CC=CC=C1Cl	REAL300018344797	0	43	0.0	-36.07	349.75	11.73	-24.34
COCC1=CSC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344798	0	36	-1.0	-47.18	330.78	7.24	-39.94
CCCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)S1	REAL300018344799	0	38	-1.0	-46.18	341.55	9.85	-36.33
CC(C)N1C=CN=C1CNC(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344800	0	38	-1.0	-52.36	327.35	8.19	-44.17
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=CC=C1[N+](=O)[O-]	REAL300018344801	0	38	0.0	-39.11	322.48	10.38	-28.73
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=CC=C1[N+](=O)[O-]	REAL300018344801	1	37	-1.0	-46.86	324.73	9.49	-37.37
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=CC=C1Br	REAL300018344802	0	36	0.0	-31.71	327.32	10.58	-21.13
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=CC=C1Br	REAL300018344802	1	35	-1.0	-43.97	324.81	9.53	-34.44
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=CC=C1Cl	REAL300018344803	0	37	0.0	-32.85	331.08	9.18	-23.67
COC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=CC=C1Cl	REAL300018344803	1	36	-1.0	-44.35	332.04	8.22	-36.13
O=C([O-])C(NCC1=C2OC=CC2=CC=C1)C1=CC=CC=C1Cl	REAL300018344804	0	35	-1.0	-53.53	312.67	8.74	-44.79
O=C([O-])C(NCC1=NN(C2=CC=CC=C2)C=C1)C1=CC=CC=C1Cl	REAL300018344805	0	39	-1.0	-61.29	347.04	9.47	-51.82
O=C([O-])C(NCC1=CN=C(C(F)(F)F)S1)C1=CC=CC=C1Cl	REAL300018344806	0	31	-1.0	-45.13	311.37	6.76	-38.37
CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344807	0	39	0.0	-33.35	326.26	8.56	-24.79
CCC1=NN(C)C=C1CNC(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344807	1	38	-1.0	-48.47	328.72	7.51	-40.96
O=C([O-])C(NCC1=NN2CCCCC2=C1)C1=CC=CC=C1Cl	REAL300018344808	0	39	-1.0	-51.89	331.05	7.72	-44.17
CCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344809	0	39	0.0	-30.17	330.72	10.83	-19.34
CCC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344809	1	38	-1.0	-47.15	329.39	9.81	-37.34
COC1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)S1	REAL300018344810	0	32	-1.0	-48.73	304.07	3.91	-44.82
O=C([O-])C([NH2+]C1CC2=CC=C(Cl)C=C2C1)C1=CC=CC=C1Cl	REAL300018344811	0	37	0.0	-34.59	323.14	10.90	-23.69
O=C([O-])C(NCC1=CC2=C(C=N1)OCCO2)C1=CC=CC=C1Cl	REAL300018344812	0	37	-1.0	-56.40	327.57	5.69	-50.71
O=C([O-])C([NH2+]CC1=CN=C2C=CC(Cl)=CN12)C1=CC=CC=C1Cl	REAL300018344813	0	36	0.0	-32.76	330.04	10.33	-22.43
O=C([O-])C(NCC1=CN=C2C=CC(Cl)=CN12)C1=CC=CC=C1Cl	REAL300018344813	1	35	-1.0	-49.65	330.49	9.33	-40.32
CC1=CC=CN2C(CNC(C(=O)[O-])C3=CC=CC=C3Cl)=CN=C12	REAL300018344814	0	38	-1.0	-51.46	335.21	9.42	-42.04
CN1C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=CN=C1Cl	REAL300018344815	0	32	-1.0	-48.65	301.64	7.22	-41.43
CN1C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=CN=C1Cl	REAL300018344815	1	33	0.0	-31.50	304.16	8.27	-23.23
CN1C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=CN=C1Br	REAL300018344816	0	32	-1.0	-49.03	305.94	7.24	-41.79
CN1C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=CN=C1Br	REAL300018344816	1	33	0.0	-31.38	308.46	8.29	-23.09
O=C([O-])C(NCC1=CN(C2=CC=C(F)C=C2)N=N1)C1=CC=CC=C1Cl	REAL300018344817	0	38	-1.0	-54.06	346.93	8.26	-45.80
O=C([O-])C(NCC1=CC(C(F)(F)F)=NN1)C1=CC=CC=C1Cl	REAL300018344818	0	32	-1.0	-44.66	309.20	5.69	-38.97
O=C([O-])C([NH2+]CC1=CC(C(F)(F)F)=NN1)C1=CC=CC=C1Cl	REAL300018344818	1	33	0.0	-35.84	307.59	6.73	-29.11
O=C([O-])C([NH2+]CC1=CC2=C(F)C=CC=C2N1)C1=CC=CC=C1Cl	REAL300018344819	0	37	0.0	-32.51	324.94	9.42	-23.09
O=C([O-])C(NCC1=CC2=C(F)C=CC=C2N1)C1=CC=CC=C1Cl	REAL300018344819	1	36	-1.0	-44.97	323.72	8.43	-36.54
O=C([O-])C([NH2+]CC1=CC2=CC=C(F)C=C2N1)C1=CC=CC=C1Cl	REAL300018344820	0	37	0.0	-33.48	324.84	9.41	-24.07
O=C([O-])C(NCC1=CC2=CC=C(F)C=C2N1)C1=CC=CC=C1Cl	REAL300018344820	1	36	-1.0	-43.60	323.62	8.43	-35.17
CCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=N1	REAL300018344821	0	38	-1.0	-52.12	336.65	5.96	-46.16
CC1=C(Cl)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344822	0	36	0.0	-30.29	309.40	10.26	-20.03
CC1=C(Cl)C=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344822	1	35	-1.0	-48.86	317.16	9.40	-39.46
O=C([O-])C(NCC1=CC2=CC=NC=C2S1)C1=CC=CC=C1Cl	REAL300018344823	0	34	-1.0	-45.28	318.58	8.14	-37.14
CC1=CC=CC2=NC=C(CNC(C(=O)[O-])C3=CC=CC=C3Cl)N21	REAL300018344824	0	38	-1.0	-54.93	324.94	9.22	-45.71
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344825	0	45	0.0	-38.83	370.40	10.09	-28.74
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344826	0	45	0.0	-31.45	357.62	11.30	-20.15
CC1=CC(Cl)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344827	0	36	0.0	-31.78	323.69	10.50	-21.28
CC1=CC(Cl)=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344827	1	35	-1.0	-48.72	324.69	9.48	-39.24
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344828	0	40	0.0	-31.85	340.60	9.06	-22.79
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344828	1	39	-1.0	-47.84	341.57	8.11	-39.73
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344829	0	45	0.0	-27.81	342.39	8.37	-19.44
O=C([O-])C([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C1=CC=CC=C1Cl	REAL300018344830	0	38	0.0	-35.19	332.96	9.77	-25.42
O=C([O-])C(NCC1=CC2=CC=CC(F)=C2N=C1)C1=CC=CC=C1Cl	REAL300018344830	1	37	-1.0	-50.14	334.35	8.82	-41.32
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=CC2=CC=CN=C12	REAL300018344831	0	41	0.0	-33.39	345.39	10.52	-22.87
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=CC2=CC=CN=C12	REAL300018344831	1	40	-1.0	-52.64	347.79	9.50	-43.14
CC(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C1	REAL300018344832	0	45	0.0	-32.69	341.06	10.45	-22.24
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1C	REAL300018344833	0	46	0.0	-31.34	380.76	11.16	-20.18
CCCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1C	REAL300018344833	1	45	-1.0	-47.09	380.55	10.14	-36.95
COC1=C(C)C=NC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1C	REAL300018344834	0	41	-1.0	-51.41	348.94	7.19	-44.22
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344835	0	43	0.0	-33.00	360.32	11.02	-21.98
COC1=CC2=CC=CC=C2C=C1CNC(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344835	1	42	-1.0	-54.83	359.60	9.96	-44.87
CS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)S1	REAL300018344836	0	35	-1.0	-57.88	341.22	5.03	-52.85
O=C([O-])C(NCC1=C2N=CC(Br)=CN2N=C1)C1=CC=CC=C1Cl	REAL300018344837	0	34	-1.0	-52.45	330.36	7.92	-44.53
O=C([O-])C([NH2+]CC1=C2N=CC(Br)=CN2N=C1)C1=CC=CC=C1Cl	REAL300018344837	1	35	0.0	-34.52	330.43	8.94	-25.58
CC(C)(C)C1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC=CC=C3Cl)O2)C=C1	REAL300018344838	0	51	-1.0	-46.58	421.68	12.62	-33.96
NC1=C(F)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344839	0	35	0.0	-30.24	299.74	7.60	-22.64
NC1=C(F)C=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344839	1	34	-1.0	-47.28	303.63	6.33	-40.95
CC1CC(NC(C(=O)[O-])C2=CC=CC=C2Cl)CC[N@@H+]1CC1=CC=CC=C1	REAL300018344840	0	51	0.0	-54.13	392.81	11.54	-42.59
CC1CC(NC(C(=O)[O-])C2=CC=CC=C2Cl)CC[N@H+]1CC1=CC=CC=C1	REAL300018344840	1	51	0.0	-59.24	392.31	11.47	-47.77
CC1CC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)CCN1CC1=CC=CC=C1	REAL300018344840	1	51	0.0	-31.86	386.36	9.99	-21.87
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)C=C1)C1=CC=CC=C1Cl	REAL300018344841	0	36	0.0	-32.83	321.99	10.33	-22.50
O=C([O-])C(NCC1=CC=C(C(F)F)C=C1)C1=CC=CC=C1Cl	REAL300018344841	1	35	-1.0	-46.25	318.69	9.25	-37.00
O=C([O-])C(NCC1=CC2=CC(Cl)=CN=C2O1)C1=CC=CC=C1Cl	REAL300018344842	0	34	-1.0	-54.18	326.34	6.35	-47.83
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCC2)C1=CC=CC=C1Cl	REAL300018344843	0	40	0.0	-29.84	330.74	11.24	-18.60
O=C([O-])C(NCC1=CC=CC2=C1CCC2)C1=CC=CC=C1Cl	REAL300018344843	1	39	-1.0	-51.88	329.59	10.18	-41.70
O=C([O-])C(NCC1=NC(Cl)=CS1)C1=CC=CC=C1Cl	REAL300018344844	0	28	-1.0	-48.29	287.08	5.98	-42.31
COC1=NSC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344845	0	32	-1.0	-47.17	302.62	4.27	-42.90
O=C([O-])C([NH2+]CC1=CN=C2C=CC(Br)=CN12)C1=CC=CC=C1Cl	REAL300018344846	0	36	0.0	-31.88	332.28	10.37	-21.51
O=C([O-])C(NCC1=CN=C2C=CC(Br)=CN12)C1=CC=CC=C1Cl	REAL300018344846	1	35	-1.0	-49.10	335.05	9.43	-39.67
O=C([O-])C(NCC1=NC=CC2=CC=CC=C21)C1=CC=CC=C1Cl	REAL300018344847	0	37	-1.0	-53.57	324.21	8.68	-44.89
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344848	0	51	0.0	-31.76	420.34	14.10	-17.66
CCN(C1=CC=CC=C1)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344848	1	50	-1.0	-50.53	420.40	13.10	-37.43
CCN(CC)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1F	REAL300018344849	0	47	0.0	-31.77	388.30	10.56	-21.21
CCN(CC)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1F	REAL300018344849	1	46	-1.0	-44.99	388.08	9.53	-35.46
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C(SC)C=C1OC	REAL300018344850	0	45	0.0	-29.16	379.84	9.46	-19.70
COC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C(SC)C=C1OC	REAL300018344850	1	44	-1.0	-49.32	378.04	8.50	-40.82
CN(C)C1=CC=C(N2CCC([NH2+]C(C(=O)[O-])C3=CC=CC=C3Cl)CC2)C=C1	REAL300018344851	0	53	0.0	-34.63	406.27	10.06	-24.57
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344852	0	44	0.0	-33.86	358.42	11.83	-22.03
CC1CC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)CC(C2=CC=CC=C2)C1	REAL300018344853	0	49	0.0	-33.74	381.09	12.75	-20.99
O=C([O-])C(NCC1=CN=C(C2CC2)O1)C1=CC=CC=C1Cl	REAL300018344854	0	35	-1.0	-45.78	314.02	5.72	-40.06
O=C([O-])C(NCC1=NC2=CC=C(F)C=C2S1)C1=CC=CC=C1Cl	REAL300018344855	0	34	-1.0	-45.44	325.69	7.88	-37.56
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=CC2=CC=CC=C21	REAL300018344856	0	43	0.0	-33.16	362.23	10.99	-22.17
COC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=CC2=CC=CC=C21	REAL300018344856	1	42	-1.0	-53.17	361.02	9.91	-43.26
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344857	0	39	0.0	-32.54	334.11	7.80	-24.74
CCOC1=CN=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344857	1	38	-1.0	-47.37	332.70	6.80	-40.57
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344858	0	40	0.0	-31.65	343.32	9.63	-22.02
CCOC1=CC(F)=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344858	1	39	-1.0	-50.38	344.32	8.60	-41.78
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344859	0	43	0.0	-36.32	353.33	9.97	-26.35
CN1N=C(C2CC2)C=C1CNC(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344860	0	39	-1.0	-47.33	339.25	8.03	-39.30
O=C([O-])C(NC1CC[N@@H+]2CCCC2C1)C1=CC=CC=C1Cl	REAL300018344861	0	42	0.0	-46.89	318.44	8.91	-37.98
O=C([O-])C(NC1CC[N@H+]2CCCC2C1)C1=CC=CC=C1Cl	REAL300018344861	1	42	0.0	-49.22	324.33	9.08	-40.14
O=C([O-])C([NH2+]C1CC[N@@H+]2CCCC2C1)C1=CC=CC=C1Cl	REAL300018344861	1	43	1.0	-75.45	322.42	9.88	-65.57
O=C([O-])C([NH2+]C1CC[N@H+]2CCCC2C1)C1=CC=CC=C1Cl	REAL300018344861	1	43	1.0	-73.07	328.59	9.74	-63.33
O=C([O-])C([NH2+]C1CCC2(CCCCC2)CC1)C1=CC=CC=C1Cl	REAL300018344862	0	49	0.0	-33.29	353.88	11.23	-22.06
CC([NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl)C(C)C1=CC=CC=C1	REAL300018344863	0	42	0.0	-33.53	324.82	10.78	-22.75
O=C([O-])C([NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)C1=CC=CC=C1Cl	REAL300018344864	0	41	0.0	-37.94	338.02	10.39	-27.55
COC1=CC=CC2=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Cl)C=CC=C12	REAL300018344865	0	43	0.0	-31.99	352.50	10.80	-21.19
O=C([O-])C(NCC1=CC=NN1CC1CC1)C1=CC=CC=C1Cl	REAL300018344866	0	39	-1.0	-44.69	341.49	8.40	-36.29
CC(CCC1=CC=CN=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344867	0	41	0.0	-36.07	335.06	9.64	-26.43
CC(C)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344868	0	42	0.0	-29.06	344.89	11.21	-17.85
CC(C)C1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344868	1	41	-1.0	-47.57	347.76	10.28	-37.29
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)O1	REAL300018344869	0	34	-1.0	-58.87	324.35	1.50	-57.37
O=C([O-])C([NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1)C1=CC=CC=C1Cl	REAL300018344870	0	44	0.0	-36.11	366.15	12.40	-23.71
O=C([O-])C([NH2+]C1CCC2(CCOCC2)CC1)C1=CC=CC=C1Cl	REAL300018344871	0	47	0.0	-34.72	346.67	8.88	-25.84
COC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1C	REAL300018344872	0	39	0.0	-31.40	321.94	7.46	-23.94
COC1=CN=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1C	REAL300018344872	1	38	-1.0	-49.48	325.27	6.54	-42.94
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1Cl)C1=CC=CC=C1Cl	REAL300018344873	0	36	0.0	-39.17	329.42	10.64	-28.53
O=C([O-])C(NCC1=CC2=CN=CC=C2O1)C1=CC=CC=C1Cl	REAL300018344874	0	34	-1.0	-45.47	309.02	7.18	-38.29
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)F)S1)C1=CC=CC=C1Cl	REAL300018344875	0	33	0.0	-30.37	315.02	9.63	-20.74
O=C([O-])C(NCC1=CC=C(C(F)(F)F)S1)C1=CC=CC=C1Cl	REAL300018344875	1	32	-1.0	-44.34	318.48	8.66	-35.68
CC1=C2C=C(CNC(C(=O)[O-])C3=CC=CC=C3Cl)NC2=CC=C1	REAL300018344876	0	39	-1.0	-46.08	339.31	8.97	-37.11
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)CC1	REAL300018344877	0	43	0.0	-29.97	338.82	8.87	-21.10
O=C([O-])C([NH2+]CC1=CSC(C(F)(F)F)=C1)C1=CC=CC=C1Cl	REAL300018344878	0	33	0.0	-34.78	318.44	9.54	-25.24
O=C([O-])C(NCC1=CSC(C(F)(F)F)=C1)C1=CC=CC=C1Cl	REAL300018344878	1	32	-1.0	-45.40	315.91	8.50	-36.90
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C(C)=C1	REAL300018344879	0	46	0.0	-29.29	373.17	10.99	-18.30
CCCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C(C)=C1	REAL300018344879	1	45	-1.0	-48.09	371.14	10.05	-38.04
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1OC1CC1	REAL300018344880	0	45	0.0	-33.86	375.31	10.20	-23.66
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1OC1CC1	REAL300018344880	1	44	-1.0	-48.20	377.39	9.23	-38.97
O=C([O-])C([NH2+]C1CCC2(CCCC2)CC1)C1=CC=CC=C1Cl	REAL300018344881	0	46	0.0	-32.95	344.52	10.91	-22.04
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)N=C1)C1=CC=CC=C1Cl	REAL300018344882	0	35	0.0	-34.13	314.96	8.41	-25.72
O=C([O-])C(NCC1=CC=C(C(F)F)N=C1)C1=CC=CC=C1Cl	REAL300018344882	1	34	-1.0	-47.23	314.72	7.43	-39.80
O=C([O-])C([NH2+]C1CCC2=CC=CC=C2CC1)C1=CC=CC=C1Cl	REAL300018344883	0	43	0.0	-31.23	336.52	11.28	-19.95
O=C([O-])C(NCC1=NC=C(Br)S1)C1=CC=CC=C1Cl	REAL300018344884	0	28	-1.0	-42.21	292.98	6.25	-35.96
CCC1(C)CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)CC1	REAL300018344885	0	45	0.0	-32.68	334.80	10.11	-22.57
O=C([O-])C([NH2+]C1CCCC2=CC=CC=C2C1)C1=CC=CC=C1Cl	REAL300018344886	0	43	0.0	-36.05	337.35	11.33	-24.72
CN1C=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C(C(F)F)=N1	REAL300018344887	0	35	-1.0	-55.16	317.84	7.03	-48.13
CN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C(C(F)F)=N1	REAL300018344887	1	36	0.0	-29.81	318.07	8.06	-21.75
CC([NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl)C1CCCCCC1	REAL300018344888	0	45	0.0	-29.60	329.60	10.53	-19.07
CC(NC(C(=O)[O-])C1=CC=CC=C1Cl)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018344889	0	44	-1.0	-54.22	374.46	10.79	-43.43
CCC1(CC)CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)CC1	REAL300018344890	0	48	0.0	-32.56	349.34	10.62	-21.94
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCOC2)C1=CC=CC=C1Cl	REAL300018344891	0	41	0.0	-29.80	332.75	9.37	-20.43
O=C([O-])C(NCC1=CC=CC2=C1CCOC2)C1=CC=CC=C1Cl	REAL300018344891	1	40	-1.0	-48.96	333.43	8.34	-40.62
O=C([O-])C([NH2+]CC1CC1C1=CC=C(F)C=C1)C1=CC=CC=C1Cl	REAL300018344892	0	40	0.0	-36.41	342.06	11.57	-24.84
CC(CC1=COC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344893	0	42	0.0	-33.85	346.85	11.00	-22.85
NS(=O)(=O)C1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344894	0	37	-1.0	-60.03	340.73	3.26	-56.77
NS(=O)(=O)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344894	1	38	0.0	-41.35	340.71	4.35	-37.00
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344895	0	38	-1.0	-44.28	329.01	7.65	-36.63
CC1=CC=C2C=C(CNC(C(=O)[O-])C3=CC=CC=C3Cl)NC2=C1	REAL300018344896	0	39	-1.0	-45.44	338.58	9.01	-36.43
O=C([O-])C([NH2+]CC1=C2CCCN2N=C1)C1=CC=CC=C1Cl	REAL300018344897	0	37	0.0	-32.66	313.02	8.00	-24.66
O=C([O-])C(NCC1=C2CCCN2N=C1)C1=CC=CC=C1Cl	REAL300018344897	1	36	-1.0	-51.44	311.86	6.96	-44.48
O=C([O-])C(NCC1=NN2CCCC2=C1)C1=CC=CC=C1Cl	REAL300018344898	0	36	-1.0	-52.76	311.85	6.93	-45.83
O=C([O-])C(NCC1=NC=C(C(F)(F)F)S1)C1=CC=CC=C1Cl	REAL300018344899	0	31	-1.0	-44.33	310.94	6.73	-37.60
O=C([O-])C([NH2+]C1CCCCC(C2=CC=CC=C2)C1)C1=CC=CC=C1Cl	REAL300018344900	0	49	0.0	-33.98	372.56	12.55	-21.43
O=C([O-])C(NCC1=CC2=CC=CN=C2O1)C1=CC=CC=C1Cl	REAL300018344901	0	34	-1.0	-51.43	308.03	5.83	-45.60
CC1=CC(C)=CC(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Cl)C=C2)=C1	REAL300018344902	0	49	0.0	-32.51	404.85	14.13	-18.38
CC1=CC(C)=CC(C2=CC=C(CNC(C(=O)[O-])C3=CC=CC=C3Cl)C=C2)=C1	REAL300018344902	1	48	-1.0	-47.97	403.53	13.11	-34.86
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=CC=C1N1C=NC=N1	REAL300018344903	0	42	0.0	-39.43	356.76	12.84	-26.59
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=CC=C1N1C=NC=N1	REAL300018344903	1	41	-1.0	-49.95	355.43	11.83	-38.12
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)CC1	REAL300018344904	0	45	0.0	-29.91	333.97	10.24	-19.67
CC1(C)CCCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)CC1	REAL300018344905	0	45	0.0	-33.01	324.96	9.96	-23.05
CC(C)(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)CC1	REAL300018344906	0	51	0.0	-33.46	366.59	11.26	-22.20
O=C([O-])C(NCC1=CC2=CC(F)=CC=C2O1)C1=CC=CC=C1Cl	REAL300018344907	0	35	-1.0	-51.31	322.43	8.94	-42.37
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)F)C=C1)C1=CC=CC=C1Cl	REAL300018344908	0	40	0.0	-35.57	352.19	9.94	-25.63
O=C([O-])C(NCC1=CC=C(OCC(F)F)C=C1)C1=CC=CC=C1Cl	REAL300018344908	1	39	-1.0	-53.55	352.43	8.89	-44.66
O=C([O-])C(NCC1=CC2=C(C=C1OC(F)F)OCO2)C1=CC=CC=C1Cl	REAL300018344909	0	39	-1.0	-46.69	349.45	6.69	-40.00
O=C([O-])C([NH2+]CC1=CC2=C(C=C1OC(F)F)OCO2)C1=CC=CC=C1Cl	REAL300018344909	1	40	0.0	-33.27	348.16	7.63	-25.64
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C(Br)=C1	REAL300018344910	0	36	-1.0	-45.56	328.44	8.16	-37.40
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C(Br)=C1	REAL300018344910	1	37	0.0	-25.99	329.06	9.22	-16.77
COCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344911	0	40	0.0	-31.71	342.90	9.12	-22.59
COCC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344911	1	39	-1.0	-48.00	341.57	8.10	-39.90
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344912	0	43	0.0	-34.15	378.74	11.63	-22.52
CC1=NN(C2=CC=C(Cl)C=C2)C=C1CNC(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344912	1	42	-1.0	-46.21	379.98	10.70	-35.51
CN(C)CC1=NC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=CS1	REAL300018344913	0	39	-1.0	-50.42	346.52	4.85	-45.57
O=C([O-])C([NH2+]CC1=CC=C(SC2=CC=CC=C2)C=C1)C1=CC=CC=C1Cl	REAL300018344914	0	44	0.0	-33.11	388.42	13.49	-19.62
O=C([O-])C(NCC1=CC=C(SC2=CC=CC=C2)C=C1)C1=CC=CC=C1Cl	REAL300018344914	1	43	-1.0	-50.63	387.17	12.41	-38.22
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344915	0	50	0.0	-38.92	396.87	10.46	-28.46
CC1=CC=C(CC[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344916	0	39	0.0	-36.28	329.39	10.84	-25.44
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1OC	REAL300018344917	0	44	0.0	-32.24	356.61	9.10	-23.14
COC1=CC(C)=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1OC	REAL300018344917	1	43	-1.0	-47.27	357.77	8.13	-39.14
O=C([O-])C([NH2+]CC1=CC=CC=C1C1CC1)C1=CC=CC=C1Cl	REAL300018344918	0	40	0.0	-29.34	325.76	11.28	-18.06
O=C([O-])C(NCC1=CC=CC=C1C1CC1)C1=CC=CC=C1Cl	REAL300018344918	1	39	-1.0	-48.39	333.00	10.46	-37.93
CC1=C(Br)C=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)S1	REAL300018344919	0	32	-1.0	-45.42	319.06	8.89	-36.53
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1F)C1=CC=CC=C1Cl	REAL300018344920	0	36	0.0	-40.80	321.12	10.26	-30.54
CC1=CC(CC[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=CC(C)=C1	REAL300018344921	0	42	0.0	-35.07	349.87	11.43	-23.64
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C(C)=C1OC	REAL300018344922	0	50	0.0	-34.48	392.83	10.36	-24.12
COC1=CC=C(N2C=C(CNC(C(=O)[O-])C3=CC=CC=C3Cl)C=N2)C=C1	REAL300018344923	0	43	-1.0	-47.78	375.94	8.86	-38.92
COC1=CC=C(N2C=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Cl)C=N2)C=C1	REAL300018344923	1	44	0.0	-34.44	376.16	9.91	-24.53
CC(CCC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344924	0	39	0.0	-33.25	330.21	10.36	-22.89
COCCC1=CC=C(OCC(C)[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344925	0	50	0.0	-29.68	407.18	10.04	-19.64
CCC(CC1=CC=C(Br)C=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344926	0	42	0.0	-36.80	350.93	11.49	-25.31
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344927	0	43	0.0	-35.76	374.08	11.80	-23.96
CC1=NN(C2=CC=CC=C2Cl)C=C1CNC(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344927	1	42	-1.0	-51.05	377.28	10.87	-40.18
O=C([O-])C([NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1)C1=CC=CC=C1Cl	REAL300018344928	0	46	0.0	-32.75	374.06	12.93	-19.82
O=C([O-])C(NCC1=CC(C2=CC=CC=N2)=NN1)C1=CC=CC=C1Cl	REAL300018344929	0	38	-1.0	-49.93	342.68	6.61	-43.32
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344930	0	39	0.0	-35.49	321.24	8.35	-27.14
CN1N=CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Cl)=CN=C21	REAL300018344931	0	38	0.0	-35.86	329.86	8.46	-27.40
CN1N=CC2=CC(CNC(C(=O)[O-])C3=CC=CC=C3Cl)=CN=C21	REAL300018344931	1	37	-1.0	-52.25	330.86	7.43	-44.82
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344932	0	42	0.0	-37.38	354.27	11.53	-25.85
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344933	0	45	0.0	-39.41	371.36	12.02	-27.39
COCC(CC1CCOCC1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344934	0	47	0.0	-31.87	360.36	8.10	-23.77
CN1C=C(CCC[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=N1	REAL300018344935	0	39	0.0	-36.83	333.66	8.73	-28.10
CN1CCN(C2=NC=C(CNC(C(=O)[O-])C3=CC=CC=C3Cl)C=N2)CC1	REAL300018344936	0	47	-1.0	-48.59	388.95	6.61	-41.98
O=C([O-])C([NH2+]C1CC=C(C2=CC=C(Cl)C=C2)CC1)C1=CC=CC=C1Cl	REAL300018344937	0	44	0.0	-35.43	376.48	12.85	-22.58
O=C([O-])C(NCC1=C(C2CC2)N(C2=CC=CC=C2)N=N1)C1=CC=CC=C1Cl	REAL300018344938	0	45	-1.0	-56.90	388.89	10.01	-46.89
CN1C2=CC=C(C(F)(F)F)C=C2N=C1CNC(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344939	0	41	-1.0	-45.58	370.73	9.71	-35.87
CC1CCC2=C(C1)SC(CNC(C(=O)[O-])C1=CC=CC=C1Cl)=N2	REAL300018344940	0	41	-1.0	-55.36	355.93	8.65	-46.71
CCC1=CN=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)S1	REAL300018344941	0	34	-1.0	-45.95	314.68	7.09	-38.86
O=C([O-])C([NH2+]C1CCC2COCCC2C1)C1=CC=CC=C1Cl	REAL300018344942	0	44	0.0	-31.32	331.55	8.91	-22.41
CC1(C)CC2(CC([NH2+]C(C(=O)[O-])C3=CC=CC=C3Cl)C2)CO1	REAL300018344943	0	44	0.0	-36.30	352.17	8.95	-27.35
CC1CC2(CC([NH2+]C(C(=O)[O-])C3=CC=CC=C3Cl)C2)CO1	REAL300018344944	0	41	0.0	-34.73	328.89	8.16	-26.57
O=C([O-])C([NH2+]C1CCOC2=CC=CC=C2C1)C1=CC=CC=C1Cl	REAL300018344945	0	41	0.0	-34.34	331.06	9.58	-24.76
O=C([O-])C([NH2+]C1CCCC2=C(C=CS2)C1)C1=CC=CC=C1Cl	REAL300018344946	0	40	0.0	-36.51	329.97	10.53	-25.98
CN1C=NC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Cl)=C21	REAL300018344947	0	39	0.0	-32.82	322.44	10.52	-22.30
CN1C=NC2=CC=CC(CNC(C(=O)[O-])C3=CC=CC=C3Cl)=C21	REAL300018344947	1	38	-1.0	-48.66	326.50	9.62	-39.04
COC1=CC=C(C)C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344948	0	40	0.0	-31.84	332.14	9.30	-22.54
COC1=CC=C(C)C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344948	1	39	-1.0	-49.38	331.42	8.14	-41.24
O=C([O-])C(NCC1=NOC(C2CCC2)=C1)C1=CC=CC=C1Cl	REAL300018344949	0	38	-1.0	-46.75	331.61	8.63	-38.12
CC1(C2=CC(CNC(C(=O)[O-])C3=CC=CC=C3Cl)=NO2)CC1	REAL300018344950	0	38	-1.0	-46.42	332.91	8.56	-37.86
CCC1=CC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344951	0	39	0.0	-28.72	317.04	10.57	-18.15
CCC1=CC=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344951	1	38	-1.0	-46.92	318.06	9.60	-37.32
CC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344952	0	36	0.0	-33.39	315.65	10.13	-23.26
CC1=CC(F)=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344952	1	35	-1.0	-48.66	314.37	9.04	-39.62
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C(C)=C1C	REAL300018344953	0	42	0.0	-27.97	330.07	10.92	-17.05
O=C([O-])C(NCC1=CN=C2CCCCCN12)C1=CC=CC=C1Cl	REAL300018344954	0	42	-1.0	-49.22	341.37	8.81	-40.41
COC1=CC=C2SC(CNC(C(=O)[O-])C3=CC=CC=C3Cl)=CC2=C1	REAL300018344955	0	39	-1.0	-48.83	354.55	9.19	-39.64
COC1=CC=C2SC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Cl)=CC2=C1	REAL300018344955	1	40	0.0	-31.52	353.41	10.22	-21.30
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NO1)C1=CC=CC=C1Cl	REAL300018344956	0	38	-1.0	-48.26	341.47	9.53	-38.73
CCN1CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Cl)=CC=C21	REAL300018344957	0	45	0.0	-31.60	358.92	9.53	-22.07
CCN1CCC2=CC(CNC(C(=O)[O-])C3=CC=CC=C3Cl)=CC=C21	REAL300018344957	1	44	-1.0	-51.54	361.02	8.71	-42.83
CC1(C)CC2(CO1)CCC([NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl)CC2	REAL300018344958	0	50	0.0	-33.47	372.49	9.66	-23.81
CSC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1Cl	REAL300018344959	0	37	0.0	-31.84	343.06	10.86	-20.98
CSC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1Cl	REAL300018344959	1	36	-1.0	-44.89	342.85	9.84	-35.05
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=CC=C1C1CC1	REAL300018344960	0	43	0.0	-29.93	352.57	11.95	-17.98
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=CC=C1C1CC1	REAL300018344960	1	42	-1.0	-48.22	354.65	10.99	-37.23
COC1=CC=CC2=C1CCCC([NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl)C2	REAL300018344961	0	47	0.0	-38.08	365.85	10.79	-27.29
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=CC=N1	REAL300018344962	0	39	0.0	-34.58	334.49	6.97	-27.61
CCOC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=CC=N1	REAL300018344962	1	38	-1.0	-48.26	336.56	6.01	-42.25
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1C1CC1	REAL300018344963	0	43	0.0	-30.24	352.91	12.03	-18.21
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1C1CC1	REAL300018344963	1	42	-1.0	-47.65	351.69	11.04	-36.61
CC1=NN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Cl)C(C)=C2)C=C1	REAL300018344964	0	46	0.0	-36.52	380.37	11.69	-24.83
CC1=NN(C2=CC=C(CNC(C(=O)[O-])C3=CC=CC=C3Cl)C(C)=C2)C=C1	REAL300018344964	1	45	-1.0	-49.45	380.48	10.73	-38.72
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)C(F)(F)F)C=C1)C1=CC=CC=C1Cl	REAL300018344965	0	39	0.0	-33.35	359.03	11.27	-22.08
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CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344966	0	43	0.0	-35.07	373.54	11.60	-23.47
CC1=CC(N2C=C(Cl)C=N2)=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344966	1	42	-1.0	-47.54	374.70	10.62	-36.92
CC1=NN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Cl)C=C2)C=C1Cl	REAL300018344967	0	43	0.0	-33.94	382.45	11.62	-22.32
CC1=NN(C2=CC=C(CNC(C(=O)[O-])C3=CC=CC=C3Cl)C=C2)C=C1Cl	REAL300018344967	1	42	-1.0	-46.63	384.45	10.64	-35.99
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CC1OC2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Cl)C=C2C1C	REAL300018344970	0	44	0.0	-32.70	361.23	10.50	-22.20
CC1OC2=CC=C(CNC(C(=O)[O-])C3=CC=CC=C3Cl)C=C2C1C	REAL300018344970	1	43	-1.0	-51.85	359.94	9.40	-42.45
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1OC(F)F	REAL300018344971	0	40	0.0	-34.43	344.87	9.66	-24.77
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1OC(F)F	REAL300018344971	1	39	-1.0	-53.36	345.84	8.70	-44.66
CC(C)C1=CC=C(O)C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344972	0	43	0.0	-31.74	354.44	8.71	-23.03
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)NN=C1C(F)(F)F	REAL300018344973	0	35	-1.0	-44.32	325.10	6.27	-38.05
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)NN=C1C(F)(F)F	REAL300018344973	1	36	0.0	-33.90	326.26	7.32	-26.58
O=C([O-])C([NH2+]C1CCC2(CCC2)CC1)C1=CC=CC=C1Cl	REAL300018344974	0	43	0.0	-32.69	327.85	10.37	-22.32
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1O	REAL300018344975	0	37	0.0	-32.93	318.93	7.30	-25.63
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1O	REAL300018344975	1	36	-1.0	-49.28	317.60	6.28	-43.00
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O=C([O-])C([NH2+]CC1=CC=C2CCOC2=C1)C1=CC=CC=C1Cl	REAL300018344978	0	38	0.0	-30.60	321.40	9.17	-21.43
O=C([O-])C(NCC1=CC=C2CCOC2=C1)C1=CC=CC=C1Cl	REAL300018344978	1	37	-1.0	-48.42	323.47	8.20	-40.22
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O=C([O-])C([NH2+]CC1=CC=C2COCCC2=C1)C1=CC=CC=C1Cl	REAL300018344980	0	41	0.0	-31.86	337.86	9.41	-22.45
O=C([O-])C(NCC1=CC=C2COCCC2=C1)C1=CC=CC=C1Cl	REAL300018344980	1	40	-1.0	-48.82	340.12	8.48	-40.34
O=C([O-])C([NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1)C1=CC=CC=C1Cl	REAL300018344981	0	41	0.0	-35.65	352.11	9.23	-26.42
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O=C([O-])C([NH2+]C1CC(COCC2=CC=CC=C2)C1)C1=CC=CC=C1Cl	REAL300018344982	0	47	0.0	-38.62	383.92	11.12	-27.50
CSC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344983	0	37	0.0	-33.10	324.37	10.34	-22.76
CSC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344983	1	36	-1.0	-55.07	326.77	9.32	-45.75
O=C([O-])C([NH2+]C1CCC2=CC(Cl)=CC=C2C1)C1=CC=CC=C1Cl	REAL300018344984	0	40	0.0	-34.18	337.42	11.18	-23.00
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O=C([O-])C([NH2+]CC1=CC=C(OC2CC2)C=C1)C1=CC=CC=C1Cl	REAL300018344987	0	41	0.0	-32.43	346.08	10.30	-22.13
O=C([O-])C(NCC1=CC=C(OC2CC2)C=C1)C1=CC=CC=C1Cl	REAL300018344987	1	40	-1.0	-51.05	347.11	9.27	-41.78
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O=C([O-])C([NH2+]CC1=CC=C(OC(F)(F)F)C=C1F)C1=CC=CC=C1Cl	REAL300018344988	1	37	0.0	-27.84	334.67	9.17	-18.67
O=C([O-])C([NH2+]CC1=CC=CC(C(F)(F)C(F)(F)F)=C1)C1=CC=CC=C1Cl	REAL300018344989	0	39	0.0	-35.56	357.68	11.28	-24.28
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CC1=NC=CN1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C(C)=C1	REAL300018344990	0	46	0.0	-35.67	379.85	12.37	-23.30
CC1=C(C)N(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3Cl)C=C2)C=N1	REAL300018344991	0	46	0.0	-37.30	388.67	13.13	-24.17
CC1=C(C)N(C2=CC=C(CNC(C(=O)[O-])C3=CC=CC=C3Cl)C=C2)C=N1	REAL300018344991	1	45	-1.0	-50.41	383.33	11.94	-38.47
O=C([O-])C([NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1)C1=CC=CC=C1Cl	REAL300018344992	0	47	0.0	-29.65	379.11	13.35	-16.30
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C[NH+](C)CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344993	0	48	1.0	-68.49	388.66	12.14	-56.35
C[NH+](C)CCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)C=C1	REAL300018344993	1	47	0.0	-73.25	388.46	11.13	-62.12
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2Cl)OC2=CC=C(F)C=C12	REAL300018344994	0	38	-1.0	-47.18	341.19	9.59	-37.59
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344995	0	39	0.0	-32.55	335.58	11.15	-21.40
CN1N=C(C2=CC=CC=C2)C=C1CNC(C(=O)[O-])C1=CC=CC=C1Cl	REAL300018344996	0	42	-1.0	-51.96	366.98	9.47	-42.49
CCCN1C=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=N1	REAL300018344997	0	38	-1.0	-59.12	334.04	7.69	-51.43
CC(C)N1C=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=N1	REAL300018344998	0	38	-1.0	-58.42	330.00	7.46	-50.96
CC(C)(C)C1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344999	0	44	0.0	-30.42	356.94	9.82	-20.60
CC(C)(C)C1=CN=CC(CNC(C(=O)[O-])C2=CC=CC=C2Cl)=C1	REAL300018344999	1	43	-1.0	-46.99	358.93	8.86	-38.13
O=C([O-])C(NCC1=NN(CC(F)(F)F)C=C1)C1=CC=CC=C1Cl	REAL300018345000	0	35	-1.0	-61.31	329.21	7.45	-53.86
CC1(C)CC([NH2+]C(C(=O)[O-])C2=CC=CC=C2F)CC(C)(C)C1	REAL300018345596	0	48	0.0	-35.33	348.53	10.27	-25.06
O=C([O-])C([NH2+]C1CCC2=CC(Br)=CC=C2C1)C1=CC=CC=C1F	REAL300018345597	0	40	0.0	-39.97	338.36	11.21	-28.76
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=CC=C1F	REAL300018345598	0	46	0.0	-40.36	369.03	11.20	-29.16
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2F)C(Cl)=C1OC	REAL300018345599	0	40	-1.0	-53.30	352.51	7.83	-45.47
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C(Cl)=C1OC	REAL300018345599	1	41	0.0	-39.02	354.03	8.84	-30.18
O=C([O-])C(NCC1=CC=C(C2=CC=CS2)C=C1)C1=CC=CC=C1F	REAL300018345600	0	39	-1.0	-54.38	347.95	10.63	-43.75
O=C([O-])C(NCC1=CC2=CC=CC=C2S1)C1=CC=CC=C1F	REAL300018345601	0	35	-1.0	-52.44	317.45	9.57	-42.87
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2S1)C1=CC=CC=C1F	REAL300018345601	1	36	0.0	-32.81	317.63	10.62	-22.19
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C=C1	REAL300018345602	0	43	0.0	-33.81	348.23	9.87	-23.94
CC(C)OC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2F)C=C1	REAL300018345602	1	42	-1.0	-54.37	349.87	8.85	-45.52
CCCCCCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C=C1	REAL300018345603	0	55	0.0	-34.36	439.12	13.20	-21.16
CCCCCCCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2F)C=C1	REAL300018345603	1	54	-1.0	-52.64	437.91	12.15	-40.49
CC(C[NH2+]C(C(=O)[O-])C1=CC=CC=C1F)CC1=CC=C(C(C)(C)C)C=C1	REAL300018345604	0	54	0.0	-34.34	411.87	13.38	-20.96
O=C([O-])C(NCC1=CSC([N+](=O)[O-])=C1)C1=CC=CC=C1F	REAL300018345605	0	31	-1.0	-49.60	298.83	7.82	-41.78
CC(C)CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C=C1	REAL300018345606	0	45	0.0	-33.25	361.42	11.74	-21.51
CC(C)CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2F)C=C1	REAL300018345606	1	44	-1.0	-50.75	361.21	10.71	-40.04
CC1=CC=C(C2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3F)=C2)C=C1	REAL300018345607	0	46	0.0	-35.60	375.90	13.13	-22.47
CC1=CC=C(C2=CC=CC(CNC(C(=O)[O-])C3=CC=CC=C3F)=C2)C=C1	REAL300018345607	1	45	-1.0	-53.60	374.38	12.10	-41.50
COC1=CC=C(Br)C(CNC(C(=O)[O-])C2=CC=CC=C2F)=C1	REAL300018345608	0	36	-1.0	-52.29	327.90	7.97	-44.32
COC1=CC=C(Br)C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)=C1	REAL300018345608	1	37	0.0	-31.50	322.22	8.86	-22.64
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C=C1[N+](=O)[O-]	REAL300018345609	0	39	0.0	-40.33	334.48	9.75	-30.58
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2F)C=C1[N+](=O)[O-]	REAL300018345609	1	38	-1.0	-49.13	335.43	8.80	-40.33
O=C([O-])C([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1=CC=CC=C1F	REAL300018345610	0	33	0.0	-34.67	313.74	10.06	-24.61
O=C([O-])C(NCC1=CC(Cl)=CC(Cl)=C1)C1=CC=CC=C1F	REAL300018345610	1	32	-1.0	-46.42	313.63	9.09	-37.33
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)=C1	REAL300018345611	0	46	0.0	-36.48	376.32	13.16	-23.32
CC1=CC=CC=C1C1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2F)=C1	REAL300018345611	1	45	-1.0	-58.82	376.39	12.07	-46.75
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)F)=C1)C1=CC=CC=C1F	REAL300018345612	0	37	0.0	-37.40	317.00	8.60	-28.80
O=C([O-])C(NCC1=CC=CC(OC(F)F)=C1)C1=CC=CC=C1F	REAL300018345612	1	36	-1.0	-56.63	318.16	7.63	-49.00
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C=C1OCC	REAL300018345613	0	47	0.0	-36.49	382.73	10.09	-26.40
CCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2F)C=C1OCC	REAL300018345613	1	46	-1.0	-50.50	382.37	9.10	-41.40
O=C([O-])C([NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1)C1=CC=CC=C1F	REAL300018345614	0	36	0.0	-36.16	332.17	10.46	-25.70
O=C([O-])C(NCC1=CC=C(Cl)C(C(F)(F)F)=C1)C1=CC=CC=C1F	REAL300018345614	1	35	-1.0	-45.19	331.96	9.44	-35.75
O=C([O-])C(NCC1=CC=C(F)C=C1Br)C1=CC=CC=C1F	REAL300018345615	0	32	-1.0	-46.84	298.98	8.62	-38.22
O=C([O-])C([NH2+]CC1=CC=C(F)C=C1Br)C1=CC=CC=C1F	REAL300018345615	1	33	0.0	-33.92	296.69	9.52	-24.40
O=C([O-])C([NH2+]CC1=CC=C2OC(F)(F)OC2=C1)C1=CC=CC=C1F	REAL300018345616	0	36	0.0	-40.31	318.56	8.12	-32.19
O=C([O-])C(NCC1=CC=C2OC(F)(F)OC2=C1)C1=CC=CC=C1F	REAL300018345616	1	35	-1.0	-52.26	318.65	7.11	-45.15
O=C([O-])C([NH2+]CC1=CC=NC2=CC=CC=C12)C1=CC=CC=C1F	REAL300018345617	0	38	0.0	-36.20	313.57	9.26	-26.94
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=CC=C1F	REAL300018345618	0	37	0.0	-36.83	323.74	8.81	-28.02
O=C([O-])C(NCC1=CC=CC(OC(F)(F)F)=C1)C1=CC=CC=C1F	REAL300018345618	1	36	-1.0	-54.46	326.32	7.79	-46.67
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C=C1	REAL300018345619	0	39	0.0	-42.21	340.96	6.57	-35.64
CS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2F)C=C1	REAL300018345619	1	38	-1.0	-56.93	340.76	5.55	-51.38
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C=C1	REAL300018345620	0	47	0.0	-36.58	388.47	12.11	-24.47
COC1=CC=CC=C1C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2F)C=C1	REAL300018345620	1	46	-1.0	-56.68	387.10	11.11	-45.57
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1F	REAL300018345621	0	46	0.0	-36.37	366.23	10.34	-26.03
O=C([O-])C([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=CC=CC=C1F	REAL300018345622	0	40	0.0	-37.88	332.73	11.08	-26.80
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CS(=O)(=O)N1CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2F)CC1	REAL300018345763	0	41	0.0	-48.02	332.59	4.83	-43.19
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CC(C)(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C=N1	REAL300018345765	1	43	0.0	-35.87	350.58	8.97	-26.90
COC1=CC=CC=C1N1CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2F)CC1	REAL300018345766	0	49	0.0	-36.72	376.07	8.94	-27.78
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CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)=CC=C1OC1=CC=CN=C1	REAL300018345771	0	46	0.0	-37.02	385.57	10.92	-26.10
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CC(CC1=CC=C(F)C=C1Br)[NH2+]C(C(=O)[O-])C1=CC=CC=C1F	REAL300018345772	0	39	0.0	-30.57	323.05	11.10	-19.47
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CC(C)(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)=C1	REAL300018345785	0	46	0.0	-36.84	360.65	10.21	-26.63
CC(C)(C)OC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2F)=C1	REAL300018345785	1	45	-1.0	-59.29	359.31	9.17	-50.12
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CCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2F)C(C)=C1	REAL300018345788	1	42	-1.0	-50.13	344.23	8.85	-41.28
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CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(C(=O)[O-])C1=CC=CC=C1F	REAL300018345813	0	45	0.0	-42.17	364.18	9.79	-32.38
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CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C=C1C	REAL300018345818	0	46	0.0	-33.59	371.88	10.79	-22.80
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COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C=C1	REAL300018345840	0	43	0.0	-38.73	344.44	9.59	-29.14
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CC([NH2+]C(C(=O)[O-])C1=CC=CC=C1F)C(C)C1=CC=CC=C1	REAL300018345843	0	42	0.0	-37.02	318.55	10.48	-26.54
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CC(CCC1=CC=CN=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1F	REAL300018345847	0	41	0.0	-38.30	330.25	9.23	-29.07
CC(C)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)=C1	REAL300018345848	0	42	0.0	-31.94	338.36	10.89	-21.05
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CC(NC(C(=O)[O-])C1=CC=CC=C1F)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018345866	0	44	-1.0	-57.91	368.23	10.48	-47.43
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CC(CC1=COC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=CC=C1F	REAL300018345870	0	42	0.0	-37.01	338.84	10.64	-26.37
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CC(C)(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2F)CC1	REAL300018345878	0	51	0.0	-36.69	359.76	10.94	-25.75
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CC(CCC1=CC=C(F)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=CC=C1F	REAL300018345903	0	42	0.0	-41.20	348.98	11.25	-29.95
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CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1F	REAL300018345905	0	45	0.0	-42.23	365.48	11.71	-30.52
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CC1(C)CC2(CC([NH2+]C(C(=O)[O-])C3=CC=CC=C3F)C2)CO1	REAL300018345913	0	44	0.0	-38.51	342.57	8.52	-29.99
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CN1C=NC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3F)=C21	REAL300018345916	0	39	0.0	-35.83	316.16	10.22	-25.61
CN1C=NC2=CC=CC(CNC(C(=O)[O-])C3=CC=CC=C3F)=C21	REAL300018345916	1	38	-1.0	-52.03	320.23	9.30	-42.73
COC1=CC=C(C)C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)=C1	REAL300018345917	0	40	0.0	-34.64	324.60	8.95	-25.69
COC1=CC=C(C)C(CNC(C(=O)[O-])C2=CC=CC=C2F)=C1	REAL300018345917	1	39	-1.0	-53.08	325.05	7.83	-45.25
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CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C(C)=C1C	REAL300018345920	0	42	0.0	-31.15	323.66	10.61	-20.54
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COC1=CC=C2SC(CNC(C(=O)[O-])C3=CC=CC=C3F)=CC2=C1	REAL300018345922	0	39	-1.0	-51.32	346.85	8.89	-42.43
COC1=CC=C2SC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3F)=CC2=C1	REAL300018345922	1	40	0.0	-34.59	347.18	9.90	-24.69
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CCN1CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3F)=CC=C21	REAL300018345924	0	45	0.0	-34.67	352.69	9.22	-25.45
CC1(C)CC2(CO1)CCC([NH2+]C(C(=O)[O-])C1=CC=CC=C1F)CC2	REAL300018345925	0	50	0.0	-36.75	366.26	9.36	-27.39
CSC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C=C1Cl	REAL300018345926	0	37	0.0	-34.80	335.50	10.52	-24.28
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CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)=CC=C1C1CC1	REAL300018345927	0	43	0.0	-32.77	345.99	11.64	-21.13
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COC1=CC=CC2=C1CCCC([NH2+]C(C(=O)[O-])C1=CC=CC=C1F)C2	REAL300018345928	0	47	0.0	-41.54	359.54	10.48	-31.06
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)=CC=N1	REAL300018345929	0	39	0.0	-37.51	327.90	6.66	-30.85
CCOC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2F)=CC=N1	REAL300018345929	1	38	-1.0	-50.80	328.85	5.70	-45.10
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C=C1C1CC1	REAL300018345930	0	43	0.0	-33.39	346.68	11.71	-21.68
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2F)C=C1C1CC1	REAL300018345930	1	42	-1.0	-51.67	346.61	10.71	-40.96
CC1=NN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3F)C(C)=C2)C=C1	REAL300018345931	0	46	0.0	-38.87	370.61	11.26	-27.61
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CC1=CC(N2C=C(Cl)C=N2)=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1F	REAL300018345933	1	42	-1.0	-49.82	365.84	10.26	-39.56
CC1=NN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3F)C=C2)C=C1Cl	REAL300018345934	0	43	0.0	-36.89	375.86	11.30	-25.59
CC1=NN(C2=CC=C(CNC(C(=O)[O-])C3=CC=CC=C3F)C=C2)C=C1Cl	REAL300018345934	1	42	-1.0	-48.75	375.70	10.30	-38.45
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CC1OC2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3F)C=C2C1C	REAL300018345936	0	44	0.0	-35.53	353.67	10.15	-25.38
CC1OC2=CC=C(CNC(C(=O)[O-])C3=CC=CC=C3F)C=C2C1C	REAL300018345936	1	43	-1.0	-55.49	353.72	9.10	-46.39
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C=C1OC(F)F	REAL300018345937	0	40	0.0	-37.31	338.28	9.34	-27.97
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2F)C=C1OC(F)F	REAL300018345937	1	39	-1.0	-57.11	339.39	8.35	-48.76
CC(C)C1=CC=C(O)C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)=C1	REAL300018345938	0	43	0.0	-34.21	345.73	8.32	-25.89
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2F)NN=C1C(F)(F)F	REAL300018345939	0	35	-1.0	-47.76	318.70	5.96	-41.80
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)NN=C1C(F)(F)F	REAL300018345939	1	36	0.0	-36.40	317.24	6.93	-29.47
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CSC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)=C1	REAL300018345947	0	37	0.0	-36.93	320.46	10.10	-26.83
CSC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2F)=C1	REAL300018345947	1	36	-1.0	-58.82	320.54	9.01	-49.81
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CC1=NC=CN1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C(C)=C1	REAL300018345954	0	46	0.0	-38.02	370.08	11.95	-26.07
CC1=C(C)N(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3F)C=C2)C=N1	REAL300018345955	0	46	0.0	-39.62	379.80	12.76	-26.86
CC1=C(C)N(C2=CC=C(CNC(C(=O)[O-])C3=CC=CC=C3F)C=C2)C=N1	REAL300018345955	1	45	-1.0	-54.89	378.32	11.62	-43.27
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C[NH+](C)CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C=C1	REAL300018345957	0	48	1.0	-70.93	379.79	11.76	-59.17
C[NH+](C)CCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2F)C=C1	REAL300018345957	1	47	0.0	-76.81	380.90	10.77	-66.04
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2F)OC2=CC=C(F)C=C12	REAL300018345958	0	38	-1.0	-50.60	334.75	9.25	-41.35
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=CC=C1F	REAL300018345959	0	39	0.0	-35.46	328.98	10.84	-24.62
CN1N=C(C2=CC=CC=C2)C=C1CNC(C(=O)[O-])C1=CC=CC=C1F	REAL300018345960	0	42	-1.0	-54.63	359.33	9.20	-45.43
CC(C)(C)C1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)=C1	REAL300018345961	0	44	0.0	-33.93	351.68	9.54	-24.39
CC(C)(C)C1=CN=CC(CNC(C(=O)[O-])C2=CC=CC=C2F)=C1	REAL300018345961	1	43	-1.0	-50.17	351.47	8.52	-41.65
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CCOC1=CC=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=CC=C1F	REAL300018345969	0	39	-1.0	-52.39	345.75	8.88	-43.51
CCOC1=CC=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1F	REAL300018345969	1	40	0.0	-31.70	347.00	9.83	-21.87
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CCC(C)N1N=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1F	REAL300018345971	0	41	-1.0	-48.65	341.48	7.86	-40.79
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COC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C=CC=C1C(C)(C)C	REAL300018345973	0	49	0.0	-32.22	373.93	10.82	-21.40
COC1=C(CNC(C(=O)[O-])C2=CC=CC=C2F)C=CC=C1C(C)(C)C	REAL300018345973	1	48	-1.0	-58.45	374.35	9.72	-48.73
CN1C=C(Br)N=C1CNC(C(=O)[O-])C1=CC=CC=C1F	REAL300018345974	0	32	-1.0	-47.09	300.27	6.94	-40.15
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C=N1	REAL300018345975	0	39	0.0	-34.25	319.40	6.30	-27.95
COC1=CC(C)=C(CNC(C(=O)[O-])C2=CC=CC=C2F)C=N1	REAL300018345975	1	38	-1.0	-47.63	320.58	5.33	-42.30
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COC1=CC=CC(C2CC([NH2+]C(C(=O)[O-])C3=CC=CC=C3F)C2)=C1	REAL300018345977	0	44	0.0	-38.91	348.87	9.92	-28.99
CC1=NOC(C2CC([NH2+]C(C(=O)[O-])C3=CC=CC=C3F)C2)=N1	REAL300018345978	0	38	0.0	-43.48	309.77	6.19	-37.29
O=C([O-])C([NH2+]C1CC(C2CCOCC2)C1)C1=CC=CC=C1F	REAL300018345979	0	44	0.0	-38.80	336.86	8.62	-30.18
O=C([O-])C([NH2+]CC=CC1=CC=C2OCOC2=C1)C1=CC=CC=C1F	REAL300018345980	0	40	0.0	-39.34	335.25	8.91	-30.43
O=C([O-])C([NH2+]CC1=CC=C(CC2CCC2)C=C1)C1=CC=CC=C1F	REAL300018345981	0	46	0.0	-33.26	368.85	12.54	-20.72
O=C([O-])C(NCC1=CC=C(CC2CCC2)C=C1)C1=CC=CC=C1F	REAL300018345981	1	45	-1.0	-50.87	371.18	11.55	-39.32
COC(F)(F)C(F)(F)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C=C1	REAL300018345982	0	43	0.0	-36.70	375.14	9.79	-26.91
COC(F)(F)C(F)(F)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2F)C=C1	REAL300018345982	1	42	-1.0	-48.11	376.11	8.83	-39.28
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C(C)=C1	REAL300018345983	0	46	0.0	-40.87	353.49	9.83	-31.04
CCC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C=NN1CC	REAL300018345984	0	42	0.0	-32.72	339.62	9.00	-23.72
CCC1=C(CNC(C(=O)[O-])C2=CC=CC=C2F)C=NN1CC	REAL300018345984	1	41	-1.0	-49.76	338.24	8.01	-41.75
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2F)C(C(F)(F)F)=CO1	REAL300018345985	0	35	-1.0	-49.83	320.87	7.84	-41.99
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C(C(F)(F)F)=CO1	REAL300018345985	1	36	0.0	-37.55	319.61	8.85	-28.70
CC(F)(F)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)=C1	REAL300018345986	0	39	0.0	-37.20	333.46	10.61	-26.59
CC(F)(F)C1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2F)=C1	REAL300018345986	1	38	-1.0	-57.40	333.53	9.51	-47.89
O=C([O-])C([NH2+]CC1=CC=C(C2=CSC=C2)N=C1)C1=CC=CC=C1F	REAL300018345987	0	39	0.0	-35.81	343.20	9.83	-25.98
O=C([O-])C(NCC1=CC=C(C2=CSC=C2)N=C1)C1=CC=CC=C1F	REAL300018345987	1	38	-1.0	-56.04	341.82	8.82	-47.22
COC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C(C)=C1	REAL300018345988	0	49	0.0	-37.63	380.64	10.87	-26.76
O=C([O-])C([NH2+]C1CC2CCCCCC2C1)C1=CC=CC=C1F	REAL300018345989	0	46	0.0	-33.15	333.11	10.51	-22.64
CC1CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2F)CC2=CC=CC=C21	REAL300018345990	0	46	0.0	-39.79	346.45	11.48	-28.31
O=C([O-])C([NH2+]CC1=CC=C(C2=CSC=C2)C=C1)C1=CC=CC=C1F	REAL300018345991	0	40	0.0	-34.30	344.52	11.44	-22.86
O=C([O-])C(NCC1=CC=C(C2=CSC=C2)C=C1)C1=CC=CC=C1F	REAL300018345991	1	39	-1.0	-50.82	345.63	10.45	-40.37
CCOC1=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)=CC=C1O	REAL300018345992	0	50	0.0	-41.83	394.33	9.11	-32.72
O=C([O-])C([NH2+]CC1=CC=CC2=CC(Cl)=CC=C21)C1=CC=CC=C1F	REAL300018345993	0	39	0.0	-34.14	331.42	11.54	-22.60
O=C([O-])C([NH2+]CC1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C1=CC=CC=C1F	REAL300018345994	0	44	0.0	-36.27	385.70	12.41	-23.86
O=C([O-])C(NCC1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C1=CC=CC=C1F	REAL300018345994	1	43	-1.0	-54.59	385.75	11.35	-43.24
COC1=CC=CC(OC2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3F)C=C2)=C1	REAL300018345995	0	48	0.0	-38.77	397.16	11.17	-27.60
COC1=CC=CC(OC2=CC=C(CNC(C(=O)[O-])C3=CC=CC=C3F)C=C2)=C1	REAL300018345995	1	47	-1.0	-54.82	397.08	10.19	-44.63
COC1=CC=CC=C1OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)C=C1	REAL300018345996	0	48	0.0	-40.02	399.18	11.83	-28.19
COC1=CC=CC=C1OC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2F)C=C1	REAL300018345996	1	47	-1.0	-57.39	399.23	10.78	-46.61
O=C([O-])C([NH2+]CC1=CC=CC(SC(F)(F)F)=C1)C1=CC=CC=C1F	REAL300018345997	0	37	0.0	-37.10	336.65	10.54	-26.56
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O=C([O-])C([NH2+]CC1=CC=CC(OCC2=CC=C(Cl)C=C2)=C1)C1=CC=CC=C1F	REAL300018345998	0	47	0.0	-33.98	406.13	12.77	-21.21
O=C([O-])C(NCC1=CC=CC(OCC2=CC=C(Cl)C=C2)=C1)C1=CC=CC=C1F	REAL300018345998	1	46	-1.0	-50.99	406.80	11.82	-39.17
O=C([O-])C([NH2+]CC1=CC=C2CCOCC2=C1)C1=CC=CC=C1F	REAL300018345999	0	41	0.0	-34.71	331.46	9.10	-25.61
O=C([O-])C(NCC1=CC=C2CCOCC2=C1)C1=CC=CC=C1F	REAL300018345999	1	40	-1.0	-55.05	332.61	8.13	-46.92
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2F)SC2=CC(F)=CC=C12	REAL300018346000	0	38	-1.0	-48.12	341.01	10.20	-37.92
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2F)SC2=CC(F)=CC=C12	REAL300018346000	1	39	0.0	-31.06	335.67	11.07	-19.99
COC1=CC=CC(C([NH2+]CC2=CC=C(C)C(F)=C2)C(=O)[O-])=C1	REAL300018346600	0	40	0.0	-35.27	330.28	8.91	-26.36
COC1=CC=CC(C([NH2+]C2CC(C)(C)CC(C)(C)C2)C(=O)[O-])=C1	REAL300018346602	0	52	0.0	-33.11	374.00	9.50	-23.61
COC1=CC=CC(C([NH2+]C2CCC3=CC(Br)=CC=C3C2)C(=O)[O-])=C1	REAL300018346603	0	44	0.0	-36.46	363.36	10.37	-26.09
COC1=CC=CC(C([NH2+]C(C)CCC2=CNC3=CC=CC=C23)C(=O)[O-])=C1	REAL300018346604	0	50	0.0	-37.58	393.63	10.39	-27.19
COC1=CC=CC(C([NH2+]CC2=CC=C(OC)C(OC)=C2Cl)C(=O)[O-])=C1	REAL300018346605	0	45	0.0	-30.18	379.50	8.01	-22.17
COC1=CC=CC(C(NCC2=CC=C(OC)C(OC)=C2Cl)C(=O)[O-])=C1	REAL300018346605	1	44	-1.0	-56.13	382.34	6.92	-49.21
COC1=CC=CC(C(NCC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])=C1	REAL300018346606	0	43	-1.0	-53.47	373.09	9.85	-43.62
COC1=CC=CC(C([NH2+]CC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])=C1	REAL300018346606	1	44	0.0	-34.35	372.25	10.85	-23.50
COC1=CC=CC(C(NCC2=CC3=CC=CC=C3S2)C(=O)[O-])=C1	REAL300018346607	0	39	-1.0	-54.44	343.09	8.79	-45.65
COC1=CC=CC(C([NH2+]CC2=CC3=CC=CC=C3S2)C(=O)[O-])=C1	REAL300018346607	1	40	0.0	-33.98	340.35	9.71	-24.27
COC1=CC=CC(C([NH2+]CC2=CC=C(OC(C)C)C=C2)C(=O)[O-])=C1	REAL300018346608	0	47	0.0	-32.98	374.16	9.08	-23.90
CCCCCCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)C=C1	REAL300018346609	0	59	0.0	-32.80	463.73	12.38	-20.42
COC1=CC=CC(C([NH2+]CC(C)CC2=CC=C(C(C)(C)C)C=C2)C(=O)[O-])=C1	REAL300018346610	0	58	0.0	-32.77	436.56	12.56	-20.21
COC1=CC=CC(C([NH2+]CC2=CC=C(F)C(C)=C2)C(=O)[O-])=C1	REAL300018346611	0	40	0.0	-33.98	331.60	8.93	-25.05
COC1=CC=CC(C([NH2+]CC2=C3NC=CC3=CC=C2)C(=O)[O-])=C1	REAL300018346612	0	41	0.0	-32.00	334.94	8.20	-23.80
COC1=CC=CC(C(NCC2=CSC([N+](=O)[O-])=C2)C(=O)[O-])=C1	REAL300018346613	0	35	-1.0	-53.75	326.01	6.97	-46.78
COC1=CC=CC(C([NH2+]CC2=CC=C(CC(C)C)C=C2)C(=O)[O-])=C1	REAL300018346614	0	49	0.0	-31.19	384.11	10.86	-20.33
COC1=CC=CC(C([NH2+]CC2=CC=CC(C3=CC=C(C)C=C3)=C2)C(=O)[O-])=C1	REAL300018346615	0	50	0.0	-32.62	399.20	12.28	-20.34
COC1=CC=CC(C([NH2+]CC2=CC(OC)=CC=C2Br)C(=O)[O-])=C1	REAL300018346616	0	41	0.0	-28.14	348.49	8.07	-20.07
COC1=CC=CC(C(NCC2=CC(OC)=CC=C2Br)C(=O)[O-])=C1	REAL300018346616	1	40	-1.0	-55.06	351.01	7.05	-48.01
COC1=CC=CC(C([NH2+]CC2=CC=C(OC)C([N+](=O)[O-])=C2)C(=O)[O-])=C1	REAL300018346617	0	43	0.0	-39.44	360.41	8.97	-30.47
COC1=CC=CC(C(NCC2=CC=C(OC)C([N+](=O)[O-])=C2)C(=O)[O-])=C1	REAL300018346617	1	42	-1.0	-50.78	361.25	7.96	-42.82
COC1=CC=CC(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2)C(=O)[O-])=C1	REAL300018346618	0	37	0.0	-32.96	337.04	9.21	-23.75
COC1=CC=CC(C([NH2+]CC2=CC=CC(C3=CC=CC=C3C)=C2)C(=O)[O-])=C1	REAL300018346619	0	50	0.0	-34.03	399.63	12.28	-21.75
COC1=CC=CC(C([NH2+]CC2=CC=CC(OC(F)F)=C2)C(=O)[O-])=C1	REAL300018346620	0	41	0.0	-35.98	344.15	7.81	-28.17
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)C=C1OCC	REAL300018346621	0	51	0.0	-34.82	406.02	9.24	-25.58
COC1=CC=CC(C([NH2+]C2CCC(C(C)C)CC2)C(=O)[O-])=C1	REAL300018346622	0	49	0.0	-33.04	358.28	9.28	-23.76
COC1=CC=CC(C([NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)C(=O)[O-])=C1	REAL300018346623	0	40	0.0	-34.58	356.78	9.64	-24.94
COC1=CC=CC(C([NH2+]CC2=CC=C(F)C=C2Br)C(=O)[O-])=C1	REAL300018346624	0	37	0.0	-32.99	324.94	8.78	-24.21
COC1=CC=CC(C(NCC2=CC=C(F)C=C2Br)C(=O)[O-])=C1	REAL300018346624	1	36	-1.0	-49.49	330.36	7.72	-41.77
COC1=CC=CC(C([NH2+]CC2=CC=C3OC(F)(F)OC3=C2)C(=O)[O-])=C1	REAL300018346625	0	40	0.0	-39.60	344.50	7.33	-32.27
COC1=CC=CC(C([NH2+]CC2=CC=NC3=CC=CC=C23)C(=O)[O-])=C1	REAL300018346626	0	42	0.0	-33.71	341.33	8.48	-25.23
COC1=CC=CC(C([NH2+]CC2=CC=CC(OC(F)(F)F)=C2)C(=O)[O-])=C1	REAL300018346627	0	41	0.0	-35.31	350.89	8.02	-27.29
COC1=CC=CC(C([NH2+]CC2=CC=C(S(C)(=O)=O)C=C2)C(=O)[O-])=C1	REAL300018346628	0	43	0.0	-41.05	365.58	5.75	-35.30
COC1=CC=CC(C([NH2+]CC2=CC=C(C3=CC=CC=C3OC)C=C2)C(=O)[O-])=C1	REAL300018346629	0	51	0.0	-34.62	411.17	11.24	-23.38
COC1=CC=CC(C([NH2+]C(C)CCOCC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018346630	0	50	0.0	-34.27	391.79	9.56	-24.71
COC1=CC=CC(C([NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)C(=O)[O-])=C1	REAL300018346631	0	44	0.0	-35.28	358.47	10.24	-25.04
COC1=CC=CC(C([NH2+]CC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)C(=O)[O-])=C1	REAL300018346632	0	47	0.0	-33.87	393.90	12.11	-21.76
COC1=CC=CC(C([NH2+]CC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)C(=O)[O-])=C1	REAL300018346633	0	47	0.0	-34.37	395.85	12.16	-22.21
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(OC)=C2)S1	REAL300018346634	0	39	-1.0	-52.92	339.52	7.87	-45.05
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)S1	REAL300018346634	1	40	0.0	-32.08	337.15	8.88	-23.20
COC1=CC=CC(C(NCC2=NC3=CC=CC=C3N2C)C(=O)[O-])=C1	REAL300018346635	0	42	-1.0	-49.48	350.77	7.51	-41.97
COC1=CC=CC(C([NH2+]CC2=CC=C3OCCC3=C2)C(=O)[O-])=C1	REAL300018346636	0	42	0.0	-34.31	340.79	8.07	-26.24
COC1=CC=CC(C([NH2+]CC2=CSC(Br)=C2)C(=O)[O-])=C1	REAL300018346637	0	34	0.0	-33.79	315.23	7.87	-25.92
COC1=CC=CC(C(NCC2=CSC(Br)=C2)C(=O)[O-])=C1	REAL300018346637	1	33	-1.0	-50.20	317.38	6.91	-43.29
COC1=CC=CC(C([NH2+]CC2=CC=C(N3CCCC3)N=C2)C(=O)[O-])=C1	REAL300018346638	0	48	0.0	-34.97	377.50	8.11	-26.86
COC1=CC=CC(C([NH2+]CC2=CC=CC(NS(C)(=O)=O)=C2)C(=O)[O-])=C1	REAL300018346639	0	45	0.0	-40.20	377.16	4.91	-35.29
COC1=CC=CC(C([NH2+]CC2=C3C=CNC3=CC=C2)C(=O)[O-])=C1	REAL300018346640	0	41	0.0	-31.17	334.75	8.22	-22.95
COC1=CC=CC(C([NH2+]CC2=CC=C3C=CNC3=C2)C(=O)[O-])=C1	REAL300018346641	0	41	0.0	-34.19	334.33	8.20	-25.99
COC1=CC=CC(C([NH2+]C(C)CC2=CC=CS2)C(=O)[O-])=C1	REAL300018346642	0	40	0.0	-32.05	328.61	8.63	-23.42
COC1=CC=CC(C([NH2+]CC2=CC=CC3=C2OC(F)(F)O3)C(=O)[O-])=C1	REAL300018346643	0	40	0.0	-40.63	344.47	7.32	-33.31
COC1=CC=CC(C(NCC2=CC=CC3=C2OC(F)(F)O3)C(=O)[O-])=C1	REAL300018346643	1	39	-1.0	-56.53	344.10	6.20	-50.33
COC1=CC=CC(C([NH2+]CC2=CC=C3OC(C)(C)CCC3=C2)C(=O)[O-])=C1	REAL300018346644	0	51	0.0	-32.99	395.51	10.05	-22.94
COC1=CC=CC(C([NH2+]C(C)CC(C)(C)C2=CC=CC=C2)C(=O)[O-])=C1	REAL300018346645	0	52	0.0	-30.90	379.81	11.06	-19.84
COC1=CC=CC(C([NH2+]CC2=CC=CC(C3=CC=CN=C3)=C2)C(=O)[O-])=C1	REAL300018346646	0	46	0.0	-36.79	372.81	9.84	-26.95
COC1=CC=CC(C([NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)C(=O)[O-])=C1	REAL300018346647	0	46	0.0	-35.55	374.33	9.89	-25.66
COC1=CC=CC(C([NH2+]CC2=CC=C(N3CC[NH+](C)CC3)C=C2)C(=O)[O-])=C1	REAL300018346648	0	55	1.0	-70.56	415.71	9.29	-61.27
COC1=CC=CC(C([NH2+]CC2=CC=C(N3CCN(C)CC3)C=C2)C(=O)[O-])=C1	REAL300018346648	1	54	0.0	-33.05	414.12	6.94	-26.11
COC1=CC=CC(C([NH2+]CC2=CC=C(OC3=CN=CC=N3)C=C2)C(=O)[O-])=C1	REAL300018346649	0	46	0.0	-36.77	386.30	6.73	-30.04
COC1=CC=CC(C([NH2+]C2CCN(C3=CN=CC=N3)CC2)C(=O)[O-])=C1	REAL300018346650	0	47	0.0	-37.48	364.66	6.05	-31.43
COC1=CC=CC(C([NH2+]C2CCN(CC3=CC=C(Cl)C=C3)CC2)C(=O)[O-])=C1	REAL300018346651	0	52	0.0	-33.71	412.87	9.28	-24.43
COC1=CC=CC(C([NH2+]C2CCN(CC3=CC=CC=C3Cl)CC2)C(=O)[O-])=C1	REAL300018346652	0	52	0.0	-32.19	411.62	9.21	-22.98
COC1=CC=CC(C([NH2+]C2CCN(CC3=CC=CC=N3)CC2)C(=O)[O-])=C1	REAL300018346653	0	51	0.0	-33.61	390.70	6.72	-26.89
COC1=CC=CC(C([NH2+]CC2=CN(C3=CC=C(F)C=C3)N=C2)C(=O)[O-])=C1	REAL300018346654	0	44	0.0	-34.92	368.20	9.45	-25.47
COC1=CC=CC(C(NCC2=CN(C3=CC=C(F)C=C3)N=C2)C(=O)[O-])=C1	REAL300018346654	1	43	-1.0	-51.04	371.17	8.46	-42.58
COC1=CC=CC(C([NH2+]CC2=CN(C3=CC=C(Cl)C=C3)N=C2)C(=O)[O-])=C1	REAL300018346655	0	44	0.0	-34.51	378.52	9.90	-24.61
COC1=CC=CC(C(NCC2=CN(C3=CC=C(Cl)C=C3)N=C2)C(=O)[O-])=C1	REAL300018346655	1	43	-1.0	-50.86	381.49	8.91	-41.95
COC1=CC=CC(C([NH2+]CC2=CN(C(C)(C)C)N=C2)C(=O)[O-])=C1	REAL300018346656	0	46	0.0	-35.82	367.66	8.05	-27.77
COC1=CC=CC(C(NCC2=CN(C(C)(C)C)N=C2)C(=O)[O-])=C1	REAL300018346656	1	45	-1.0	-51.34	367.14	6.97	-44.37
COC1=CC=CC(C([NH2+]CC2=CC=C(OCC(F)(F)F)C=C2)C(=O)[O-])=C1	REAL300018346657	0	44	0.0	-34.67	373.89	8.86	-25.81
COC1=CC=CC(C([NH2+]CC2=CC=C(OCC[NH+]3CCCC3)C=C2)C(=O)[O-])=C1	REAL300018346658	0	57	1.0	-66.51	434.75	11.14	-55.37
COC1=CC=CC(C(NCC2=CC=C(C3=CC=CC(Cl)=C3)S2)C(=O)[O-])=C1	REAL300018346659	0	43	-1.0	-51.68	390.30	10.51	-41.17
COC1=CC=CC(C([NH2+]CC2=CC=C(C3=CC=CC(Cl)=C3)S2)C(=O)[O-])=C1	REAL300018346659	1	44	0.0	-35.36	387.54	11.46	-23.90
COC1=CC=CC(C([NH2+]CC2=CC=C(OCC(F)(F)F)C(OC)=C2)C(=O)[O-])=C1	REAL300018346660	0	48	0.0	-37.51	405.06	8.81	-28.70
COC1=CC=CC(C([NH2+]CC2=CN=C(N3CCCC3)N=C2)C(=O)[O-])=C1	REAL300018346661	0	47	0.0	-36.06	372.61	8.08	-27.98
COC1=CC=CC(C(NCC2=CN=C(N3CCCC3)N=C2)C(=O)[O-])=C1	REAL300018346661	1	46	-1.0	-48.22	373.54	6.99	-41.23
COC1=CC=CC(C([NH2+]CC2=CC=C(OCC3=CC=NC=C3)C=C2)C(=O)[O-])=C1	REAL300018346662	0	50	0.0	-36.26	411.03	9.75	-26.51
COC1=CC=CC(C([NH2+]CC2=CC=CC(OCC3=CC=CC=N3)=C2)C(=O)[O-])=C1	REAL300018346663	0	50	0.0	-34.48	408.92	9.82	-24.66
COC1=CC=CC(C([NH2+]CC2=CC=C(OCC[NH+](C)C)C=C2)C(=O)[O-])=C1	REAL300018346664	0	53	1.0	-67.28	413.12	9.91	-57.37
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)=C1	REAL300018346665	0	48	0.0	-37.14	389.90	7.73	-29.41
COC1=CC=CC(C([NH2+]CC2=CC=C(OC)C(Cl)=C2)C(=O)[O-])=C1	REAL300018346666	0	41	0.0	-33.27	349.09	8.05	-25.22
COC1=CC=CC(C([NH2+]CC2=CC3=CC(Cl)=CC(Cl)=C3OC2)C(=O)[O-])=C1	REAL300018346667	0	43	0.0	-35.02	381.85	9.73	-25.29
COC1=CC=CC(C(NCC2=CSC(C3=CC=CC=N3)=N2)C(=O)[O-])=C1	REAL300018346668	0	41	-1.0	-62.60	364.78	6.04	-56.56
COC1=CC=CC(C([NH2+]CC2=CC(Br)=CN=C2OC)C(=O)[O-])=C1	REAL300018346669	0	40	0.0	-32.90	350.63	5.57	-27.33
COC1=CC=CC(C(NCC2=CC(Br)=CN=C2OC)C(=O)[O-])=C1	REAL300018346669	1	39	-1.0	-49.62	351.78	4.47	-45.15
COC1=CC=CC(C([NH2+]CC2=CC=CN=C2OC)C(=O)[O-])=C1	REAL300018346670	0	40	0.0	-29.56	330.62	5.00	-24.56
COC1=CC=CC(C(NCC2=CC=CN=C2OC)C(=O)[O-])=C1	REAL300018346670	1	39	-1.0	-50.58	330.41	3.90	-46.68
COC1=CC=CC(C([NH2+]CC2=CC=C(Br)C=N2)C(=O)[O-])=C1	REAL300018346671	0	36	0.0	-28.97	319.88	6.97	-22.00
COC1=CC=CC(C(NCC2=CC=C(Br)C=N2)C(=O)[O-])=C1	REAL300018346671	1	35	-1.0	-50.56	320.66	5.92	-44.64
COC1=CC=CC(C(NCC2=CN=C(N3CCOCC3)S2)C(=O)[O-])=C1	REAL300018346672	0	45	-1.0	-48.82	378.08	4.46	-44.36
COC1=CC=CC(C([NH2+]CC2=CC=CC3=NC=CC=C23)C(=O)[O-])=C1	REAL300018346673	0	42	0.0	-33.92	340.98	8.48	-25.44
COC1=CC=CC(C([NH2+]CC2=CC=CC(OCC(F)(F)F)=C2)C(=O)[O-])=C1	REAL300018346674	0	44	0.0	-37.51	375.82	8.92	-28.59
COC1=CC=CC(C([NH2+]CC2=CC=CC3=C2OCCO3)C(=O)[O-])=C1	REAL300018346675	0	43	0.0	-29.68	345.88	7.38	-22.30
COC1=CC=CC(C(NCC2=CC=CC3=C2OCCO3)C(=O)[O-])=C1	REAL300018346675	1	42	-1.0	-57.39	349.08	6.41	-50.98
COC1=CC=CC(C([NH2+]CC2=CC=CC3=C2OCCCO3)C(=O)[O-])=C1	REAL300018346676	0	46	0.0	-29.15	365.17	8.19	-20.96
COC1=CC=CC(C(NCC2=CC=CC3=C2OCCCO3)C(=O)[O-])=C1	REAL300018346676	1	45	-1.0	-55.54	366.17	7.12	-48.42
COC1=CC=CC(C([NH2+]C2CC(C3=CC=CC(Cl)=C3)C2)C(=O)[O-])=C1	REAL300018346677	0	44	0.0	-36.35	364.75	10.53	-25.82
COC1=CC=CC(C([NH2+]C2CC(C3=CC=CC(Br)=C3)C2)C(=O)[O-])=C1	REAL300018346678	0	44	0.0	-36.41	369.32	10.62	-25.79
COC1=CC=CC(C([NH2+]C2CC(C3=CC=CC=C3Cl)C2)C(=O)[O-])=C1	REAL300018346679	0	44	0.0	-32.34	357.83	10.27	-22.07
COC1=CC=CC(C([NH2+]CC2=CN=C(C3=CC=CC=C3)N=C2)C(=O)[O-])=C1	REAL300018346680	0	45	0.0	-37.02	374.05	9.51	-27.51
COC1=CC=CC(C(NCC2=CN=C(C3=CC=CC=C3)N=C2)C(=O)[O-])=C1	REAL300018346680	1	44	-1.0	-48.31	372.61	8.40	-39.91
COC1=CC=CC(C([NH2+]CC2=CN=C(N3CCOCC3)N=C2)C(=O)[O-])=C1	REAL300018346681	0	48	0.0	-36.92	381.74	6.58	-30.34
COC1=CC=CC(C(NCC2=CN=C(N3CCOCC3)N=C2)C(=O)[O-])=C1	REAL300018346681	1	47	-1.0	-51.41	384.08	5.57	-45.84
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)=C1	REAL300018346682	0	47	0.0	-34.21	376.45	9.23	-24.98
C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)C=C1	REAL300018346683	0	46	0.0	-33.66	381.59	9.72	-23.94
COC1=CC=CC(C(NCC2=CC(C3=CC=CC=C3)=CS2)C(=O)[O-])=C1	REAL300018346684	0	43	-1.0	-53.97	372.01	9.75	-44.22
COC1=CC=CC(C([NH2+]CC2=CC(C3=CC=CC=C3)=CS2)C(=O)[O-])=C1	REAL300018346684	1	44	0.0	-31.88	370.95	10.81	-21.07
COC1=CC=CC(C([NH2+]CC2=CC=C(F)C(C3=CC=CS3)=C2)C(=O)[O-])=C1	REAL300018346685	0	44	0.0	-36.39	380.28	10.97	-25.42
COC1=CC=CC(C([NH2+]CC2=CC3=C(C)NN=C3N=C2)C(=O)[O-])=C1	REAL300018346686	0	42	0.0	-40.30	346.64	6.72	-33.58
COC1=CC=CC(C([NH2+]CC2=CC=CC(OC3CCCC3)=C2)C(=O)[O-])=C1	REAL300018346687	0	51	0.0	-34.55	398.98	10.43	-24.12
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=CC(OC)=C2)S1	REAL300018346688	0	38	-1.0	-51.82	333.91	5.93	-45.89
COC1=CC=CC(C([NH2+]CC2=CN=C3C=CC=CN23)C(=O)[O-])=C1	REAL300018346689	0	40	0.0	-36.82	330.42	8.63	-28.19
COC1=CC=CC(C(NCC2=CN=C(N(C)C)S2)C(=O)[O-])=C1	REAL300018346690	0	40	-1.0	-51.04	346.77	6.12	-44.92
COC1=CC=CC(C([NH2+]CC2=CC=CC(OC(C)C)=C2)C(=O)[O-])=C1	REAL300018346691	0	47	0.0	-34.60	374.17	9.08	-25.52
COC1=CC=CC(C(NCC2=CSC(C3=CC=C(C)C=C3)=N2)C(=O)[O-])=C1	REAL300018346692	0	45	-1.0	-51.17	390.78	8.58	-42.59
COC1=CC=CC(C(NCC2=CSC(C(C)C)=N2)C(=O)[O-])=C1	REAL300018346693	0	41	-1.0	-58.07	353.69	6.23	-51.84
COC1=CC=CC(C(NCC2=CSC(C3CC3)=N2)C(=O)[O-])=C1	REAL300018346694	0	39	-1.0	-52.70	342.17	6.46	-46.24
COC1=CC=CC(C([NH2+]CC2=CC=CC(OCC3=CC=CC=C3F)=C2)C(=O)[O-])=C1	REAL300018346695	0	51	0.0	-32.86	417.95	11.62	-21.24
COC1=CC=CC(C(NCC2=CSC(COC3=CC=CC=C3)=N2)C(=O)[O-])=C1	REAL300018346696	0	46	-1.0	-60.83	402.14	7.55	-53.28
CCC1=NC(CNC(C(=O)[O-])C2=CC=CC(OC)=C2)=CS1	REAL300018346697	0	38	-1.0	-57.52	333.75	5.72	-51.80
COC1=CC=CC(C([NH2+]C(C)CCC2=CC=CC(F)=C2)C(=O)[O-])=C1	REAL300018346698	0	46	0.0	-36.81	364.25	10.35	-26.46
COC1=CC=CC(C([NH2+]C(C)CCC2=CC=CC(C)=C2)C(=O)[O-])=C1	REAL300018346699	0	49	0.0	-33.95	379.25	10.95	-23.00
COC1=CC=CC(C([NH2+]C(C)CCC2=CC=CC(C(F)(F)F)=C2)C(=O)[O-])=C1	REAL300018346700	0	49	0.0	-37.45	396.57	11.27	-26.18
COC1=CC=CC(C([NH2+]C(C)CCC2=CC=C(C)C=C2)C(=O)[O-])=C1	REAL300018346701	0	49	0.0	-33.82	383.16	11.01	-22.81
COC1=CC=CC(C([NH2+]C2CCN(C(C)C3=CC=CC=C3)C2)C(=O)[O-])=C1	REAL300018346702	0	52	0.0	-33.86	400.40	8.78	-25.08
COC1=CC=CC(C(NC2CC[NH+](CC3CC3)CC2)C(=O)[O-])=C1	REAL300018346703	0	49	0.0	-53.85	367.76	8.45	-45.40
COC1=CC=CC(C([NH2+]C2CC[NH+](CC3CC3)CC2)C(=O)[O-])=C1	REAL300018346703	1	50	1.0	-76.62	371.86	9.65	-66.97
COC1=CC=CC(C(NCC2=CSC(COC3=CC=C(C)C=C3)=N2)C(=O)[O-])=C1	REAL300018346704	0	49	-1.0	-61.11	423.76	8.17	-52.94
COC1=CC=CC(C([NH2+]C(C)CCC2=CC=C(OCC=C(C)C)C=C2)C(=O)[O-])=C1	REAL300018346705	0	60	0.0	-36.80	460.59	12.49	-24.31
COC1=CC=CC(C(NCC2=CSC(C(C)(C)C)=N2)C(=O)[O-])=C1	REAL300018346706	0	44	-1.0	-50.05	371.08	6.70	-43.35
COC1=CC=CC(C(NCC2=CSC(C3=CSC=C3)=N2)C(=O)[O-])=C1	REAL300018346707	0	39	-1.0	-58.14	360.50	6.92	-51.22
COC1=CC=CC(C(NCC2=CC=C(C3=CC=CC(F)=C3)S2)C(=O)[O-])=C1	REAL300018346708	0	43	-1.0	-52.11	379.98	10.07	-42.04
COC1=CC=CC(C([NH2+]CC2=CC=C(C3=CC=CC(F)=C3)S2)C(=O)[O-])=C1	REAL300018346708	1	44	0.0	-36.36	377.22	11.02	-25.34
COC1=CC=CC(C([NH2+]C2CCN(C3=CC=C(F)C=C3F)CC2)C(=O)[O-])=C1	REAL300018346709	0	49	0.0	-33.38	389.07	8.91	-24.47
COC1=CC=CC(C([NH2+]CC2=CC3=NC=CN=C3C=C2)C(=O)[O-])=C1	REAL300018346710	0	41	0.0	-38.88	339.61	6.61	-32.27
COC1=CC=CC(C(NCC2=CN3C=C(Cl)C=CC3=N2)C(=O)[O-])=C1	REAL300018346711	0	39	-1.0	-60.61	349.64	8.20	-52.41
COC1=CC=CC(C([NH2+]CC2=CN3C=C(Cl)C=CC3=N2)C(=O)[O-])=C1	REAL300018346711	1	40	0.0	-38.12	348.60	9.24	-28.88
COC1=CC=CC(C(NCC2=CN=C(C(C)(C)C)S2)C(=O)[O-])=C1	REAL300018346712	0	44	-1.0	-52.48	372.81	6.95	-45.53
COC1=CC=CC(C(NC2CC[NH+](CC(C)C)CC2)C(=O)[O-])=C1	REAL300018346713	0	51	0.0	-60.78	382.08	8.66	-52.12
COC1=CC=CC(C([NH2+]C2CC[NH+](CC(C)C)CC2)C(=O)[O-])=C1	REAL300018346713	1	52	1.0	-79.33	378.86	9.51	-69.82
COC1=CC=CC(C(NCC2=C(C)SC(C)=C2)C(=O)[O-])=C1	REAL300018346714	0	39	-1.0	-50.78	336.52	7.67	-43.11
COC1=CC=CC(C([NH2+]CC2=C(C)SC(C)=C2)C(=O)[O-])=C1	REAL300018346714	1	40	0.0	-30.74	332.68	8.72	-22.02
COC1=CC=CC(C(NCC2=CC=C(C3=CC=C(C)C=C3)S2)C(=O)[O-])=C1	REAL300018346715	0	46	-1.0	-52.59	395.22	10.63	-41.96
COC1=CC=CC(C([NH2+]CC2=CC=C(C3=CC=C(C)C=C3)S2)C(=O)[O-])=C1	REAL300018346715	1	47	0.0	-34.45	394.13	11.69	-22.76
COC1=CC=CC(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2OC)C(=O)[O-])=C1	REAL300018346716	0	41	0.0	-31.52	367.23	8.67	-22.85
COC1=CC=CC(C(NCC2=CC(Cl)=CC(Cl)=C2OC)C(=O)[O-])=C1	REAL300018346716	1	40	-1.0	-50.05	368.31	7.63	-42.42
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)C=C1	REAL300018346717	0	43	0.0	-34.46	360.10	8.95	-25.51
COC1=CC=CC(C([NH2+]CC2=CC=C(OC3=CC(F)=CC(F)=C3)C=C2)C(=O)[O-])=C1	REAL300018346718	0	48	0.0	-33.86	406.21	11.23	-22.63
CCOC1=C(OC)C=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)C=C1OC	REAL300018346719	0	52	0.0	-37.16	417.35	8.26	-28.90
COC1=CC=CC(C([NH2+]C2CCN(CC3=CC=NC=C3)CC2)C(=O)[O-])=C1	REAL300018346720	0	51	0.0	-35.50	391.79	7.02	-28.48
COC1=CC=CC(C(NC2CC[NH+](C(C)(C)C)CC2)C(=O)[O-])=C1	REAL300018346721	0	51	0.0	-54.12	370.84	7.94	-46.18
COC1=CC=CC(C([NH2+]C2CC[NH+](C(C)(C)C)CC2)C(=O)[O-])=C1	REAL300018346721	1	52	1.0	-75.66	369.21	8.84	-66.82
COC1=CC=CC(C([NH2+]CC2=CC=C(SC)C(OC)=C2)C(=O)[O-])=C1	REAL300018346722	0	45	0.0	-34.94	373.80	8.58	-26.36
CCC(C)OC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)=CC=C1OC	REAL300018346723	0	54	0.0	-34.83	424.17	9.76	-25.07
C=C(C)COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)=CC=C1OC	REAL300018346724	0	52	0.0	-35.43	416.48	9.67	-25.76
COC1=CC=CC(C([NH2+]CC2=CC=C(OC)C(OCCC(C)C)=C2)C(=O)[O-])=C1	REAL300018346725	0	57	0.0	-34.57	444.72	10.42	-24.15
COC1=CC=CC(C([NH2+]C2CCN(CCN3CCOCC3)CC2)C(=O)[O-])=C1	REAL300018346726	0	58	0.0	-34.47	425.55	4.30	-30.17
CCOCC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)=CC=C1OC	REAL300018346727	0	51	0.0	-31.08	407.15	8.41	-22.67
COC1=CC=CC(C(NCC2=CC(C3=CC=CC=C3)=NN2)C(=O)[O-])=C1	REAL300018346728	0	43	-1.0	-48.34	363.92	7.05	-41.29
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018346729	0	49	0.0	-34.76	377.15	10.88	-23.88
COC1=CC=CC(C(NCC2=CN(C3=CC=CC=C3)N=N2)C(=O)[O-])=C1	REAL300018346730	0	42	-1.0	-58.12	357.42	6.95	-51.17
COC1=CC=CC(C(NCC2=NC(C3=CC=CC=C3)=CS2)C(=O)[O-])=C1	REAL300018346731	0	42	-1.0	-59.60	369.05	7.93	-51.67
COC1=CC=CC(C([NH2+]C(C)CCC2=CC=C(C(F)(F)F)C=C2)C(=O)[O-])=C1	REAL300018346732	0	49	0.0	-36.29	400.48	11.34	-24.95
C=CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)C=C1Cl	REAL300018346733	0	45	0.0	-33.49	385.17	9.59	-23.90
COC1=CC=CC(C(NCC2=CN=C(C3=CC=CC=C3)S2)C(=O)[O-])=C1	REAL300018346734	0	42	-1.0	-53.35	370.99	8.19	-45.16
COC1=CC=CC(C([NH2+]CC2=CC(OC)=CC3=C2OC(C)C3)C(=O)[O-])=C1	REAL300018346735	0	49	0.0	-34.35	391.33	8.10	-26.25
COC1=CC=CC(C(NCC2=CC(OC)=CC3=C2OC(C)C3)C(=O)[O-])=C1	REAL300018346735	1	48	-1.0	-60.02	392.41	7.05	-52.97
COC1=CC=CC(C(NCC2=NN(C)C3=CC=CC=C23)C(=O)[O-])=C1	REAL300018346736	0	42	-1.0	-52.80	353.40	7.03	-45.77
COC1=CC=CC(C([NH2+]CC2=C3C=CC=CC3=NN2)C(=O)[O-])=C1	REAL300018346737	0	40	0.0	-34.95	330.46	6.82	-28.13
COC1=CC=CC(C([NH2+]CC2=CC=C(N(C)C)C(F)=C2)C(=O)[O-])=C1	REAL300018346738	0	45	0.0	-36.54	364.50	7.75	-28.79
COC1=CC=CC(C(NCC2=NC=CN2CC(F)(F)F)C(=O)[O-])=C1	REAL300018346739	0	39	-1.0	-60.17	343.14	6.68	-53.49
COC1=CC=CC(C([NH2+]C2CC[NH+](C3CCCCC3C)CC2)C(=O)[O-])=C1	REAL300018346740	0	59	1.0	-75.53	409.01	10.94	-64.59
COC1=CC=CC(C(NC2CC[NH+](C3CCCCC3C)CC2)C(=O)[O-])=C1	REAL300018346740	1	58	0.0	-54.81	410.56	9.98	-44.83
COC1=CC=CC(C([NH2+]C(CC2=CC=CC(Cl)=C2)CC(C)C)C(=O)[O-])=C1	REAL300018346741	0	52	0.0	-34.83	413.10	12.00	-22.83
COC1=CC=CC(C(NCC2=CSC(C3=CC=C4OCOC4=C3)=N2)C(=O)[O-])=C1	REAL300018346742	0	45	-1.0	-57.23	395.51	6.66	-50.57
COC1=CC=CC(C([NH2+]CC2=CC=C3OC(C)(C)CC3=C2)C(=O)[O-])=C1	REAL300018346743	0	48	0.0	-34.18	382.30	9.48	-24.70
COC1=CC=CC(C(NCC2=COC(C3=CC=CC=C3)=N2)C(=O)[O-])=C1	REAL300018346744	0	42	-1.0	-53.24	362.61	5.59	-47.65
COC1=CC=CC(C(NCC2=CSC(C3=CC=CS3)=N2)C(=O)[O-])=C1	REAL300018346745	0	39	-1.0	-53.25	362.18	7.07	-46.18
COC1=CC=CC(C([NH2+]C(C)CC2=CSC=C2)C(=O)[O-])=C1	REAL300018346746	0	40	0.0	-31.08	329.71	8.47	-22.61
COC1=CC=CC(C([NH2+]CC2=CC(OC)=CC(C(F)(F)F)=C2)C(=O)[O-])=C1	REAL300018346747	0	44	0.0	-34.95	373.12	8.52	-26.43
COC1=CC=CC(C([NH2+]CC2=CC=C(Br)C=C2Cl)C(=O)[O-])=C1	REAL300018346748	0	37	0.0	-32.75	335.34	9.19	-23.56
COC1=CC=CC(C(NCC2=CC=C(Br)C=C2Cl)C(=O)[O-])=C1	REAL300018346748	1	36	-1.0	-50.45	341.67	8.21	-42.24
COC1=CC=CC(C([NH2+]C(C)CSC(C)(C)C)C(=O)[O-])=C1	REAL300018346749	0	46	0.0	-36.53	356.51	8.51	-28.02
COC1=CC=CC(C(NCC2=CN=C(N(C)C)N2C)C(=O)[O-])=C1	REAL300018346750	0	44	-1.0	-53.43	364.61	6.24	-47.19
COC1=CC=CC(C(NCC2=NC(C3=CC=CC=C3)=CN2)C(=O)[O-])=C1	REAL300018346751	0	43	-1.0	-51.12	363.45	7.43	-43.69
COC1=CC=CC(C([NH2+]CC2=CC=C(OCC(C)C)C=C2)C(=O)[O-])=C1	REAL300018346752	0	50	0.0	-32.29	395.92	9.89	-22.40
COCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)C=C1	REAL300018346753	0	48	0.0	-34.66	387.94	7.67	-26.99
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018346754	0	46	0.0	-30.68	382.09	11.03	-19.65
COC1=CC=CC(C([NH2+]CC2CCCC(C)(C)C2)C(=O)[O-])=C1	REAL300018346755	0	49	0.0	-33.00	358.58	9.41	-23.59
COC1=CC=CC(C([NH2+]CC2=CC=C(OC(F)F)C(Cl)=C2)C(=O)[O-])=C1	REAL300018346756	0	41	0.0	-35.44	360.17	8.35	-27.09
COC1=CC=CC(C(NCC2=CSC(C3=CC=CC([N+](=O)[O-])=C3)=N2)C(=O)[O-])=C1	REAL300018346757	0	44	-1.0	-55.78	398.97	8.64	-47.14
COC1=CC=CC(C([NH2+]CC2=CC=C(N(C)C)C=C2C)C(=O)[O-])=C1	REAL300018346758	0	48	0.0	-30.22	367.19	9.10	-21.12
COC1=CC=CC(C([NH2+]CC2=CC=C3CCCC3=C2)C(=O)[O-])=C1	REAL300018346759	0	44	0.0	-31.65	348.50	10.08	-21.57
COC1=CC=CC(C([NH2+]C(C)CC2=CC=CC=C2C)C(=O)[O-])=C1	REAL300018346760	0	46	0.0	-34.98	354.31	9.95	-25.03
COC1=CC=CC(C([NH2+]C(C)CC2=CC=CC(C)=C2)C(=O)[O-])=C1	REAL300018346761	0	46	0.0	-31.06	360.90	10.20	-20.86
COC1=CC=CC(C([NH2+]CC2=CC3=C(C=C2OC)OCO3)C(=O)[O-])=C1	REAL300018346762	0	44	0.0	-32.61	359.06	6.24	-26.37
COC1=CC=CC(C(NCC2=CC3=C(C=C2OC)OCO3)C(=O)[O-])=C1	REAL300018346762	1	43	-1.0	-55.20	360.04	5.25	-49.95
COC1=CC=CC(C([NH2+]CC2=CC(OC)=C(OC)C=C2Cl)C(=O)[O-])=C1	REAL300018346763	0	45	0.0	-33.36	371.23	7.77	-25.59
COC1=CC=CC(C(NCC2=CC(OC)=C(OC)C=C2Cl)C(=O)[O-])=C1	REAL300018346763	1	44	-1.0	-52.73	376.68	6.84	-45.89
COC1=C(CNC(C(=O)[O-])C2=CC(OC)=CC=C2)SC=C1	REAL300018346764	0	37	-1.0	-54.02	324.51	5.55	-48.47
COC1=CC=CC(C([NH2+]CC2=CC=CC(OCC(C)C)=C2)C(=O)[O-])=C1	REAL300018346765	0	50	0.0	-34.29	397.87	9.95	-24.34
COC1=CC=CC(C([NH2+]CC2=CC=C(F)C3=CC=CC=C23)C(=O)[O-])=C1	REAL300018346766	0	43	0.0	-32.47	351.41	10.40	-22.07
C=CCOC1=C(Cl)C=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)C=C1OC	REAL300018346767	0	49	0.0	-34.50	417.04	9.56	-24.94
COC1=CC=CC(C([NH2+]CC2=CC=C(OC)C(CN3C=CC=N3)=C2)C(=O)[O-])=C1	REAL300018346768	0	51	0.0	-38.30	415.79	9.18	-29.12
COC1=CC=CC(C([NH2+]CC2=CC=CC3=C2OC(C)(C)C3)C(=O)[O-])=C1	REAL300018346769	0	48	0.0	-34.32	380.87	9.41	-24.91
COC1=CC=CC(C(NCC2=CC=CC3=C2OC(C)(C)C3)C(=O)[O-])=C1	REAL300018346769	1	47	-1.0	-54.21	381.69	8.36	-45.85
COC1=CC=CC(C(NCC2=NC3=C(CCCC3)S2)C(=O)[O-])=C1	REAL300018346770	0	42	-1.0	-57.10	354.24	6.97	-50.13
COC1=CC=CC(C(NCC2=CC=NC=C2Br)C(=O)[O-])=C1	REAL300018346771	0	35	-1.0	-49.68	316.92	5.99	-43.69
COC1=CC=CC(C([NH2+]CC2=CC=NC=C2Br)C(=O)[O-])=C1	REAL300018346771	1	36	0.0	-33.04	313.36	6.98	-26.06
COC1=CC=CC(C([NH2+]CC2=CC=NC=C2Cl)C(=O)[O-])=C1	REAL300018346772	0	36	0.0	-33.84	311.44	6.92	-26.92
COC1=CC=CC(C(NCC2=CC=NC=C2Cl)C(=O)[O-])=C1	REAL300018346772	1	35	-1.0	-49.70	313.30	5.89	-43.81
COC1=CC=CC(C([NH2+]CC2=CC(F)=CC(Br)=C2)C(=O)[O-])=C1	REAL300018346773	0	37	0.0	-33.81	332.60	8.91	-24.90
COC1=CC=CC(C([NH2+]C(C)CC2=CC=C(F)C=C2Cl)C(=O)[O-])=C1	REAL300018346774	0	43	0.0	-29.56	349.65	10.32	-19.24
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)C=N1	REAL300018346775	0	41	0.0	-34.98	335.92	6.76	-28.22
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=CC(OC)=C2)C=N1	REAL300018346775	1	40	-1.0	-46.78	337.47	5.71	-41.07
COC1=CC=CC(C([NH2+]CC2=CC=CC(N3C=CC=N3)=C2)C(=O)[O-])=C1	REAL300018346776	0	44	0.0	-33.65	363.24	9.43	-24.22
COC1=CC=CC(C([NH2+]CC2=CC3=CC=NC=C3C=C2)C(=O)[O-])=C1	REAL300018346777	0	42	0.0	-36.58	345.89	8.70	-27.88
COC1=CC=CC(C(NCC2=CC(C)=C(Br)S2)C(=O)[O-])=C1	REAL300018346778	0	36	-1.0	-45.38	336.04	7.55	-37.83
COC1=CC=CC(C([NH2+]CC2=CC(C)=C(Br)S2)C(=O)[O-])=C1	REAL300018346778	1	37	0.0	-33.97	336.38	8.67	-25.30
COC1=CC=CC(C(NCC2=CC3=CC(Br)=CC=C3O2)C(=O)[O-])=C1	REAL300018346779	0	39	-1.0	-49.31	354.89	8.36	-40.95
COC1=CC=CC(C(NCC2=CN=C3CCCN23)C(=O)[O-])=C1	REAL300018346780	0	40	-1.0	-57.61	331.71	6.84	-50.77
COC1=CC=CC(C([NH2+]C2CCN(S(C)(=O)=O)CC2)C(=O)[O-])=C1	REAL300018346781	0	45	0.0	-46.06	358.50	4.04	-42.02
COC1=CC(C([NH2+]CC2=CC(OC)=CC(F)=C2)C(=O)[O-])=CC=C1	REAL300018346782	0	41	0.0	-33.33	338.88	7.54	-25.79
COC1=CC=CC(C([NH2+]C(C)CC2=CN=CC=N2)C(=O)[O-])=C1	REAL300018346783	0	41	0.0	-33.79	325.31	6.65	-27.14
COC1=CC=CC(C([NH2+]CC2=CN=C(C(C)(C)C)N=C2)C(=O)[O-])=C1	REAL300018346784	0	47	0.0	-35.18	376.51	8.19	-26.99
COC1=CC=CC(C(NCC2=CN=C(C(C)(C)C)N=C2)C(=O)[O-])=C1	REAL300018346784	1	46	-1.0	-46.64	375.08	7.07	-39.57
COC1=CC=CC(C([NH2+]C2CCN(C3=CC=CC=C3OC)CC2)C(=O)[O-])=C1	REAL300018346785	0	53	0.0	-34.19	405.67	8.14	-26.05
COC1=CC=CC(C([NH2+]CC2=CC=C(C)C=C2Cl)C(=O)[O-])=C1	REAL300018346786	0	40	0.0	-31.59	335.45	9.24	-22.35
COC1=CC=CC(C(NCC2=CC=C(C)C=C2Cl)C(=O)[O-])=C1	REAL300018346786	1	39	-1.0	-49.19	340.33	8.19	-41.00
COC1=CC=CC(C([NH2+]CC2=CC=C([N+](=O)[O-])C(Cl)=C2)C(=O)[O-])=C1	REAL300018346787	0	39	0.0	-39.76	345.55	9.27	-30.49
COC1=CC=CC(C(NCC2=CC=C([N+](=O)[O-])C(Cl)=C2)C(=O)[O-])=C1	REAL300018346787	1	38	-1.0	-47.04	346.64	8.22	-38.82
COC1=CC=CC(C([NH2+]CCC2=CC=CC(Cl)=C2)C(=O)[O-])=C1	REAL300018346788	0	40	0.0	-36.34	341.83	9.49	-26.85
COC1=CC=CC(C([NH2+]CC2=CC=C(OC3=CC=CN=C3)C(C)=C2)C(=O)[O-])=C1	REAL300018346789	0	50	0.0	-35.44	408.86	10.07	-25.37
COC1=CC=CC(C([NH2+]C(C)CC2=CC=C(F)C=C2Br)C(=O)[O-])=C1	REAL300018346790	0	43	0.0	-29.25	352.26	10.46	-18.79
COC1=CC=CC(C(NCC2=CN=C(C3=CC=C(C)C=C3)S2)C(=O)[O-])=C1	REAL300018346791	0	45	-1.0	-52.85	392.15	8.92	-43.93
COC1=CC=CC(C([NH2+]CC2=CC(Cl)=CC3=CC=CN=C32)C(=O)[O-])=C1	REAL300018346792	0	42	0.0	-33.40	361.37	9.27	-24.13
COC1=CC=CC(C([NH2+]CC2=C(Cl)C=CC3=CC=CN=C32)C(=O)[O-])=C1	REAL300018346793	0	42	0.0	-29.06	354.66	9.03	-20.03
COC1=CC=CC(C(NCC2=C(Cl)C=CC3=CC=CN=C32)C(=O)[O-])=C1	REAL300018346793	1	41	-1.0	-56.91	356.93	8.05	-48.86
COC1=CC=CC(C([NH2+]CC2=CC=C(S(C)=O)C=C2)C(=O)[O-])=C1	REAL300018346794	0	42	0.0	-40.30	357.09	6.82	-33.48
COC1=CC=CC(C(NCC2=CC=C([N+](=O)[O-])C=C2Cl)C(=O)[O-])=C1	REAL300018346795	0	38	-1.0	-43.86	347.14	8.20	-35.66
COC1=CC=CC(C([NH2+]CC2=CC=C([N+](=O)[O-])C=C2Cl)C(=O)[O-])=C1	REAL300018346795	1	39	0.0	-38.65	343.71	9.36	-29.29
COC1=CC=CC(C(NCC2=CC=C(C3=C(F)C=CC=C3F)O2)C(=O)[O-])=C1	REAL300018346796	0	43	-1.0	-57.04	379.26	9.16	-47.88
COC1=CC=CC(C(NCC2=CC=C(C3=CC=C(F)C=C3C)O2)C(=O)[O-])=C1	REAL300018346797	0	46	-1.0	-53.89	391.81	9.84	-44.05
CCC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC=CC(OC)=C3)O2)C=C1	REAL300018346798	0	49	-1.0	-53.27	407.64	10.45	-42.82
COC1=CC=CC(C([NH2+]C2CCOC(C(C)C)C2)C(=O)[O-])=C1	REAL300018346799	0	47	0.0	-32.87	353.76	7.33	-25.54
COC1=CC=CC(C([NH2+]CC2=CC=C3CCCCC3=C2)C(=O)[O-])=C1	REAL300018346800	0	47	0.0	-31.55	366.29	10.69	-20.86
COC1=CC=CC(C([NH2+]C2CCC(C3CCCCC3)CC2)C(=O)[O-])=C1	REAL300018346801	0	56	0.0	-29.85	394.09	11.41	-18.44
COC1=CC=CC(C([NH2+]C(C)CC(C)CC(C)C)C(=O)[O-])=C1	REAL300018346802	0	51	0.0	-33.08	374.69	9.53	-23.55
COC1=CC=CC(C([NH2+]CC(C)C2=CC=C(C)C=C2)C(=O)[O-])=C1	REAL300018346803	0	46	0.0	-34.87	362.30	10.20	-24.67
COC1=CC=CC(C([NH2+]CC2=CC=C(OC)C(C(C)(C)C)=C2)C(=O)[O-])=C1	REAL300018346804	0	53	0.0	-32.27	405.56	10.21	-22.06
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(OC)=C2)O1	REAL300018346805	0	40	-1.0	-52.32	342.05	5.24	-47.08
COC1=CC=CC(C([NH2+]CC2=CC=CC(OC(C)(C)C)=C2)C(=O)[O-])=C1	REAL300018346806	0	50	0.0	-34.71	385.29	9.37	-25.34
COC1=CC=CC(C([NH2+]CC(C)C2CCCCC2)C(=O)[O-])=C1	REAL300018346807	0	49	0.0	-33.16	360.76	9.66	-23.50
COC1=CC=CC(C([NH2+]CC2=CC=C(S(N)(=O)=O)C=C2)C(=O)[O-])=C1	REAL300018346808	0	42	0.0	-40.95	359.12	3.19	-37.76
COC1=CC=CC(C([NH2+]C2CCC3=CC=CC(Cl)=C3C2)C(=O)[O-])=C1	REAL300018346809	0	44	0.0	-33.58	355.85	10.16	-23.42
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)C(C)=C1	REAL300018346810	0	47	0.0	-31.07	369.13	9.01	-22.06
COC1=CC=CC(C([NH2+]CC2=CC=C(C)C=C2OC)C(=O)[O-])=C1	REAL300018346811	0	44	0.0	-32.58	354.45	8.25	-24.33
COC1=CC=CC(C(NCC2=CC=C(C)C=C2OC)C(=O)[O-])=C1	REAL300018346811	1	43	-1.0	-57.07	355.56	7.23	-49.84
COC1=CC=CC(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2N)C(=O)[O-])=C1	REAL300018346812	0	39	0.0	-31.42	344.62	7.26	-24.16
COC1=CC=CC(C(NCC2=CC(Cl)=CC(Cl)=C2N)C(=O)[O-])=C1	REAL300018346812	1	38	-1.0	-44.70	347.39	6.15	-38.55
COC1=CC=CC(C([NH2+]C2CCC(C3=CC=C(F)C=C3)C2)C(=O)[O-])=C1	REAL300018346813	0	47	0.0	-34.92	371.19	10.59	-24.33
COCC1=CSC(CNC(C(=O)[O-])C2=CC=CC(OC)=C2)=C1	REAL300018346814	0	40	-1.0	-53.29	351.49	6.00	-47.29
COCC1=CSC(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)=C1	REAL300018346814	1	41	0.0	-31.79	349.11	7.03	-24.76
CCCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(OC)=C2)S1	REAL300018346815	0	42	-1.0	-52.85	361.02	8.64	-44.21
CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)S1	REAL300018346815	1	43	0.0	-29.25	358.68	9.66	-19.59
COC1=CC=CC(C(NCC2=NC=CN2C(C)C)C(=O)[O-])=C1	REAL300018346816	0	42	-1.0	-50.91	346.57	7.04	-43.87
COC1=CC=CC(C([NH2+]CC2=CC=CC([N+](=O)[O-])=C2C)C(=O)[O-])=C1	REAL300018346817	0	42	0.0	-40.12	337.35	9.17	-30.95
COC1=CC=CC(C([NH2+]CC2=CC=C(Br)C(C)=C2)C(=O)[O-])=C1	REAL300018346818	0	40	0.0	-32.88	343.06	9.38	-23.50
COC1=CC=CC(C([NH2+]CC2=CC=C(Cl)C(OC)=C2)C(=O)[O-])=C1	REAL300018346819	0	41	0.0	-35.00	350.42	8.08	-26.92
COC1=CC=CC(C([NH2+]CC2=C3OC=CC3=CC=C2)C(=O)[O-])=C1	REAL300018346820	0	40	0.0	-29.63	330.30	8.49	-21.14
COC1=CC=CC(C(NCC2=NN(C3=CC=CC=C3)C=C2)C(=O)[O-])=C1	REAL300018346821	0	43	-1.0	-55.77	364.61	8.35	-47.42
COC1=CC=CC(C(NCC2=CN=C(C(F)(F)F)S2)C(=O)[O-])=C1	REAL300018346822	0	35	-1.0	-47.05	331.79	5.63	-41.42
CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018346823	0	43	0.0	-32.89	348.79	7.35	-25.54
CCC1=NN(C)C=C1CNC(C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018346823	1	42	-1.0	-54.94	351.59	6.28	-48.66
COC1=CC=CC(C(NCC2=NN3CCCCC3=C2)C(=O)[O-])=C1	REAL300018346824	0	43	-1.0	-56.84	348.04	6.45	-50.39
COC1=NC=C(CNC(C(=O)[O-])C2=CC(OC)=CC=C2)S1	REAL300018346825	0	36	-1.0	-49.94	323.23	2.84	-47.10
COC1=CC=CC(C([NH2+]C2CC3=CC=C(Cl)C=C3C2)C(=O)[O-])=C1	REAL300018346826	0	41	0.0	-35.76	342.34	9.75	-26.01
COC1=CC=CC(C(NCC2=CC3=C(C=N2)OCCO3)C(=O)[O-])=C1	REAL300018346827	0	41	-1.0	-54.84	345.38	4.52	-50.32
COC1=CC=CC(C([NH2+]CC2=CN=C3C=CC(Cl)=CN23)C(=O)[O-])=C1	REAL300018346828	0	40	0.0	-33.08	346.52	9.11	-23.97
COC1=CC=CC(C([NH2+]CC2=CN=C3C(C)=CC=CN23)C(=O)[O-])=C1	REAL300018346829	0	43	0.0	-33.01	351.25	9.20	-23.81
COC1=CC=CC(C([NH2+]CC2=CN=C(Cl)N2C)C(=O)[O-])=C1	REAL300018346830	0	37	0.0	-35.65	319.92	7.06	-28.59
COC1=CC=CC(C(NCC2=CN=C(Cl)N2C)C(=O)[O-])=C1	REAL300018346830	1	36	-1.0	-50.61	322.05	6.09	-44.52
COC1=CC=CC(C([NH2+]CC2=CN=C(Br)N2C)C(=O)[O-])=C1	REAL300018346831	0	37	0.0	-35.67	324.22	7.09	-28.58
COC1=CC=CC(C(NCC2=CN=C(Br)N2C)C(=O)[O-])=C1	REAL300018346831	1	36	-1.0	-50.94	326.35	6.12	-44.82
COC1=CC=CC(C(NCC2=CN(C3=CC=C(F)C=C3)N=N2)C(=O)[O-])=C1	REAL300018346832	0	42	-1.0	-50.46	365.04	7.12	-43.34
COC1=CC=CC(C([NH2+]CC2=CC(C(F)(F)F)=NN2)C(=O)[O-])=C1	REAL300018346833	0	37	0.0	-37.11	325.95	5.56	-31.55
COC1=CC=CC(C(NCC2=CC(C(F)(F)F)=NN2)C(=O)[O-])=C1	REAL300018346833	1	36	-1.0	-42.72	324.52	4.46	-38.26
COC1=CC=CC(C([NH2+]CC2=CC3=C(F)C=CC=C3N2)C(=O)[O-])=C1	REAL300018346834	0	41	0.0	-33.65	343.29	8.25	-25.40
COC1=CC=CC(C([NH2+]CC2=CC3=CC=C(F)C=C3N2)C(=O)[O-])=C1	REAL300018346835	0	41	0.0	-34.69	341.25	8.18	-26.51
CCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC(OC)=C2)=N1	REAL300018346836	0	42	-1.0	-58.40	354.95	4.78	-53.62
COC1=CC=CC(C([NH2+]CC2=CC=CC(Cl)=C2C)C(=O)[O-])=C1	REAL300018346837	0	40	0.0	-31.91	328.75	9.12	-22.79
COC1=CC=CC(C(NCC2=CC3=CC=NC=C3S2)C(=O)[O-])=C1	REAL300018346838	0	38	-1.0	-47.05	336.52	6.91	-40.14
COC1=CC=CC(C([NH2+]CC2=CC3=CC=NC=C3S2)C(=O)[O-])=C1	REAL300018346838	1	39	0.0	-36.66	337.01	7.97	-28.69
COC1=CC=CC(C([NH2+]CC2=CN=C3C=CC=C(C)N23)C(=O)[O-])=C1	REAL300018346839	0	43	0.0	-34.83	342.72	9.10	-25.73
COC1=CC=CC(C([NH2+]C(C)CCC2=NNC3=CC=CC=C32)C(=O)[O-])=C1	REAL300018346840	0	49	0.0	-34.25	388.83	8.94	-25.31
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018346841	0	49	0.0	-32.09	375.16	10.15	-21.94
COC1=CC=CC(C([NH2+]CC2=CC(C)=CC(Cl)=C2)C(=O)[O-])=C1	REAL300018346842	0	40	0.0	-31.47	343.03	9.40	-22.07
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)C=C1	REAL300018346843	0	44	0.0	-33.84	359.94	7.96	-25.88
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018346844	0	49	0.0	-26.30	358.27	7.46	-18.84
COC1=CC=CC(C([NH2+]CC2=CC3=CC=CC(F)=C3N=C2)C(=O)[O-])=C1	REAL300018346845	0	42	0.0	-42.05	350.99	8.64	-33.41
COC1=CC=CC(C([NH2+]CC2=CC3=CC=CN=C3C(C)=C2)C(=O)[O-])=C1	REAL300018346846	0	45	0.0	-37.20	366.13	9.42	-27.78
COC1=CC=CC(C([NH2+]C2CCCC(C(C)C)C2)C(=O)[O-])=C1	REAL300018346847	0	49	0.0	-33.34	359.57	9.31	-24.03
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)C=C1C	REAL300018346848	0	50	0.0	-32.78	397.81	10.00	-22.78
COC1=CC=CC(C(NCC2=NC=C(C)C(OC)=C2C)C(=O)[O-])=C1	REAL300018346849	0	45	-1.0	-53.60	367.03	5.92	-47.68
COC1=CC=CC(C([NH2+]CC2=CC3=CC=CC=C3C=C2OC)C(=O)[O-])=C1	REAL300018346850	0	47	0.0	-29.26	376.87	9.79	-19.47
COC1=CC=CC(C(NCC2=CC3=CC=CC=C3C=C2OC)C(=O)[O-])=C1	REAL300018346850	1	46	-1.0	-57.66	380.21	8.78	-48.88
COC1=CC=CC(C(NCC2=CC=C(S(C)(=O)=O)S2)C(=O)[O-])=C1	REAL300018346851	0	39	-1.0	-55.51	356.54	3.80	-51.71
COC1=CC=CC(C([NH2+]CC2=C3N=CC(Br)=CN3N=C2)C(=O)[O-])=C1	REAL300018346852	0	39	0.0	-35.48	347.48	7.74	-27.74
COC1=CC=CC(C(NCC2=C3N=CC(Br)=CN3N=C2)C(=O)[O-])=C1	REAL300018346852	1	38	-1.0	-51.84	348.43	6.65	-45.19
COC1=CC=CC(C(NCC2=CC=C(C3=CC=C(C(C)(C)C)C=C3)O2)C(=O)[O-])=C1	REAL300018346853	0	55	-1.0	-52.11	442.30	11.37	-40.74
COC1=CC=CC(C([NH2+]CC2=CC=CC(F)=C2N)C(=O)[O-])=C1	REAL300018346854	0	39	0.0	-30.66	319.53	6.33	-24.33
COC1=CC=CC(C([NH2+]C2CCN(CC3=CC=CC=C3)C(C)C2)C(=O)[O-])=C1	REAL300018346855	0	55	0.0	-33.18	413.97	9.40	-23.78
COC1=CC=CC(C([NH2+]C2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])=C1	REAL300018346855	1	56	1.0	-74.92	415.26	11.48	-63.44
COC1=CC=CC(C([NH2+]C2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])=C1	REAL300018346855	1	56	1.0	-81.18	408.82	11.15	-70.03
COC1=CC=CC(C(NC2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])=C1	REAL300018346855	1	55	0.0	-58.69	407.29	10.11	-48.58
COC1=CC=CC(C(NC2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])=C1	REAL300018346855	1	55	0.0	-59.52	408.06	10.09	-49.43
COC1=CC=CC(C([NH2+]CC2=CC=C(C(F)F)C=C2)C(=O)[O-])=C1	REAL300018346856	0	40	0.0	-33.62	337.12	9.10	-24.52
COC1=CC=CC(C(NCC2=CC3=CC(Cl)=CN=C3O2)C(=O)[O-])=C1	REAL300018346857	0	38	-1.0	-51.57	343.78	5.13	-46.44
COC1=CC=CC(C([NH2+]CC2=CC=CC3=C2CCC3)C(=O)[O-])=C1	REAL300018346858	0	44	0.0	-30.46	347.90	10.03	-20.43
COC1=CC=CC(C(NCC2=NC(Cl)=CS2)C(=O)[O-])=C1	REAL300018346859	0	32	-1.0	-54.82	307.47	4.81	-50.01
COC1=NSC(CNC(C(=O)[O-])C2=CC(OC)=CC=C2)=C1	REAL300018346860	0	36	-1.0	-49.08	323.05	3.15	-45.93
COC1=CC=CC(C([NH2+]CC2=CN=C3C=CC(Br)=CN23)C(=O)[O-])=C1	REAL300018346861	0	40	0.0	-32.89	351.09	9.21	-23.68
COC1=CC=CC(C(NCC2=NC=CC3=CC=CC=C32)C(=O)[O-])=C1	REAL300018346862	0	41	-1.0	-55.49	343.65	7.47	-48.02
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)C=C1	REAL300018346863	0	55	0.0	-33.85	439.70	13.00	-20.85
CCN(CC)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)C=C1F	REAL300018346864	0	51	0.0	-36.18	404.06	9.37	-26.81
COC1=CC=CC(C([NH2+]CC2=CC(OC)=C(OC)C=C2SC)C(=O)[O-])=C1	REAL300018346865	0	49	0.0	-30.37	397.32	8.30	-22.07
COC1=CC=CC(C(NCC2=CC(OC)=C(OC)C=C2SC)C(=O)[O-])=C1	REAL300018346865	1	48	-1.0	-54.09	400.32	7.26	-46.83
COC1=CC=CC(C([NH2+]C2CCN(C3=CC=C(N(C)C)C=C3)CC2)C(=O)[O-])=C1	REAL300018346866	0	57	0.0	-35.04	422.47	8.88	-26.16
COC1=CC=CC(C([NH2+]C(C)CCC2=CC=CC=C2[N+](=O)[O-])C(=O)[O-])=C1	REAL300018346867	0	48	0.0	-42.61	379.97	10.67	-31.94
COC1=CC=CC(C([NH2+]C2CC(C)CC(C3=CC=CC=C3)C2)C(=O)[O-])=C1	REAL300018346868	0	53	0.0	-29.73	380.47	11.58	-18.15
COC1=CC=CC(C(NCC2=CN=C(C3CC3)O2)C(=O)[O-])=C1	REAL300018346869	0	39	-1.0	-51.18	334.42	4.54	-46.64
COC1=CC=CC(C(NCC2=NC3=CC=C(F)C=C3S2)C(=O)[O-])=C1	REAL300018346870	0	38	-1.0	-53.90	343.80	6.75	-47.15
COC1=CC=CC(C([NH2+]CC2=CC3=CC=CC=C3C(OC)=C2)C(=O)[O-])=C1	REAL300018346871	0	47	0.0	-33.53	378.05	9.80	-23.73
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)=C1	REAL300018346872	0	43	0.0	-34.84	351.17	6.63	-28.21
CCOC1=CN=CC(CNC(C(=O)[O-])C2=CC=CC(OC)=C2)=C1	REAL300018346872	1	42	-1.0	-52.85	352.01	5.63	-47.22
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)=C1	REAL300018346873	0	44	0.0	-33.75	362.67	8.52	-25.23
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)C=C1	REAL300018346874	0	47	0.0	-36.33	369.08	8.77	-27.56
COC1=CC=CC(C(NCC2=CC(C3CC3)=NN2C)C(=O)[O-])=C1	REAL300018346875	0	43	-1.0	-52.19	358.30	6.82	-45.37
COC1=CC=CC(C([NH2+]C2CC[N@@H+]3CCCC3C2)C(=O)[O-])=C1	REAL300018346876	0	47	1.0	-73.91	345.69	8.56	-65.35
COC1=CC=CC(C([NH2+]C2CC[N@H+]3CCCC3C2)C(=O)[O-])=C1	REAL300018346876	1	47	1.0	-76.56	338.97	8.67	-67.89
COC1=CC=CC(C(NC2CC[N@@H+]3CCCC3C2)C(=O)[O-])=C1	REAL300018346876	1	46	0.0	-48.93	338.89	7.81	-41.12
COC1=CC=CC(C(NC2CC[N@H+]3CCCC3C2)C(=O)[O-])=C1	REAL300018346876	1	46	0.0	-51.28	342.36	7.96	-43.32
COC1=CC=CC(C([NH2+]C2CCC3(CCCCC3)CC2)C(=O)[O-])=C1	REAL300018346877	0	53	0.0	-33.07	371.58	10.06	-23.01
COC1=CC=CC(C([NH2+]C(C)C(C)C2=CC=CC=C2)C(=O)[O-])=C1	REAL300018346878	0	46	0.0	-34.43	355.32	9.88	-24.55
COC1=CC=CC(C([NH2+]C2CC3=C(C2)C2=CC=CC=C2N3)C(=O)[O-])=C1	REAL300018346879	0	45	0.0	-35.54	357.82	9.25	-26.29
COC1=CC=CC(C([NH2+]CC2=CC=CC3=C(OC)C=CC=C23)C(=O)[O-])=C1	REAL300018346880	0	47	0.0	-32.87	368.85	9.57	-23.30
COC1=CC=CC(C(NCC2=CC=NN2CC2CC2)C(=O)[O-])=C1	REAL300018346881	0	43	-1.0	-46.76	358.63	7.11	-39.65
COC1=CC=CC(C([NH2+]C(C)CCC2=CC=CN=C2)C(=O)[O-])=C1	REAL300018346882	0	45	0.0	-37.58	351.92	8.48	-29.10
COC1=CC=CC(C([NH2+]CC2=CC=CC(C(C)C)=C2)C(=O)[O-])=C1	REAL300018346883	0	46	0.0	-31.77	365.11	10.15	-21.62
COC1=CC=CC(C(NCC2=CC=C(S(N)(=O)=O)O2)C(=O)[O-])=C1	REAL300018346884	0	38	-1.0	-56.22	341.74	0.29	-55.93
COC1=CC=CC(C([NH2+]C2CC=C(C3=CC=C(F)C=C3)CC2)C(=O)[O-])=C1	REAL300018346885	0	48	0.0	-36.06	381.40	11.16	-24.90
COC1=CC=CC(C([NH2+]C2CCC3(CCOCC3)CC2)C(=O)[O-])=C1	REAL300018346886	0	51	0.0	-35.17	363.79	7.72	-27.45
COC1=CC=CC(C([NH2+]CC2=CN=CC(OC)=C2C)C(=O)[O-])=C1	REAL300018346887	0	43	0.0	-32.96	343.39	6.39	-26.57
COC1=CC=CC(C([NH2+]CCC2=CC=C(F)C=C2Cl)C(=O)[O-])=C1	REAL300018346888	0	40	0.0	-40.03	346.57	9.48	-30.55
COC1=CC=CC(C(NCC2=CC3=CN=CC=C3O2)C(=O)[O-])=C1	REAL300018346889	0	38	-1.0	-50.51	327.12	5.91	-44.60
COC1=CC=CC(C([NH2+]CC2=CC=C(C(F)(F)F)S2)C(=O)[O-])=C1	REAL300018346890	0	37	0.0	-35.92	335.74	8.54	-27.38
COC1=CC=CC(C([NH2+]CC2=CC3=C(C)C=CC=C3N2)C(=O)[O-])=C1	REAL300018346891	0	44	0.0	-33.09	356.42	8.78	-24.31
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)CC1	REAL300018346892	0	47	0.0	-30.28	355.25	7.69	-22.59
COC1=CC=CC(C([NH2+]CC2=CSC(C(F)(F)F)=C2)C(=O)[O-])=C1	REAL300018346893	0	37	0.0	-32.80	334.19	8.34	-24.46
COC1=CC=CC(C(NCC2=CSC(C(F)(F)F)=C2)C(=O)[O-])=C1	REAL300018346893	1	36	-1.0	-47.36	336.33	7.37	-39.99
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)C(C)=C1	REAL300018346894	0	50	0.0	-31.56	389.20	9.77	-21.79
COC1=CC=CC(C([NH2+]CC2=CC=C(OC)C(OC3CC3)=C2)C(=O)[O-])=C1	REAL300018346895	0	49	0.0	-35.60	393.36	9.07	-26.53
COC1=CC=CC(C([NH2+]C2CCC3(CCCC3)CC2)C(=O)[O-])=C1	REAL300018346896	0	50	0.0	-32.99	360.29	9.71	-23.28
COC1=CC=CC(C([NH2+]CC2=CC=C(C(F)F)N=C2)C(=O)[O-])=C1	REAL300018346897	0	39	0.0	-36.35	334.32	7.31	-29.04
COC1=CC=CC(C([NH2+]C2CCC3=CC=CC=C3CC2)C(=O)[O-])=C1	REAL300018346898	0	47	0.0	-32.23	355.38	10.21	-22.02
COC1=CC=CC(C(NCC2=NC=C(Br)S2)C(=O)[O-])=C1	REAL300018346899	0	32	-1.0	-51.59	312.19	5.12	-46.47
CCC1(C)CCC([NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)CC1	REAL300018346900	0	49	0.0	-32.81	351.20	8.94	-23.87
COC1=CC=CC(C([NH2+]C2CCCC3=CC=CC=C3C2)C(=O)[O-])=C1	REAL300018346901	0	47	0.0	-36.96	355.10	10.19	-26.77
COC1=CC=CC(C([NH2+]CC2=CN(C)N=C2C(F)F)C(=O)[O-])=C1	REAL300018346902	0	40	0.0	-38.20	337.01	6.92	-31.28
COC1=CC=CC(C(NCC2=CN(C)N=C2C(F)F)C(=O)[O-])=C1	REAL300018346902	1	39	-1.0	-51.45	340.78	5.75	-45.70
COC1=CC=CC(C([NH2+]C(C)C2CCCCCC2)C(=O)[O-])=C1	REAL300018346903	0	49	0.0	-30.74	345.00	9.26	-21.48
COC1=CC=CC(C(NC(C)C2=CC=C(C3=CC=CC=C3)C=N2)C(=O)[O-])=C1	REAL300018346904	0	48	-1.0	-51.43	386.50	9.47	-41.96
CCC1(CC)CCC([NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)CC1	REAL300018346905	0	52	0.0	-32.77	365.60	9.45	-23.32
COC1=CC=CC(C([NH2+]CC2=CC=CC3=C2CCOC3)C(=O)[O-])=C1	REAL300018346906	0	45	0.0	-31.19	350.37	8.15	-23.04
COC1=CC=CC(C([NH2+]CC2CC2C2=CC=C(F)C=C2)C(=O)[O-])=C1	REAL300018346907	0	44	0.0	-36.82	360.49	10.41	-26.41
COC1=CC=CC(C([NH2+]C(C)CC2=COC3=CC=CC=C23)C(=O)[O-])=C1	REAL300018346908	0	46	0.0	-38.10	366.07	9.89	-28.21
COC1=CC=CC(C([NH2+]CC2=CC=CC(S(N)(=O)=O)=C2)C(=O)[O-])=C1	REAL300018346909	0	42	0.0	-42.53	357.75	3.15	-39.38
COC1=CC=CC(C(NCC2=CC=CC(S(N)(=O)=O)=C2)C(=O)[O-])=C1	REAL300018346909	1	41	-1.0	-61.29	359.90	2.18	-59.11
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018346910	0	42	-1.0	-45.60	343.61	6.44	-39.16
COC1=CC=CC(C([NH2+]CC2=CC3=CC=C(C)C=C3N2)C(=O)[O-])=C1	REAL300018346911	0	44	0.0	-33.66	356.83	8.80	-24.86
COC1=CC=CC(C([NH2+]CC2=C3CCCN3N=C2)C(=O)[O-])=C1	REAL300018346912	0	41	0.0	-33.48	330.05	6.80	-26.68
COC1=CC=CC(C(NCC2=C3CCCN3N=C2)C(=O)[O-])=C1	REAL300018346912	1	40	-1.0	-53.10	329.92	5.72	-47.38
COC1=CC=CC(C(NCC2=NN3CCCC3=C2)C(=O)[O-])=C1	REAL300018346913	0	40	-1.0	-58.31	329.98	5.63	-52.68
COC1=CC=CC(C(NCC2=NC=C(C(F)(F)F)S2)C(=O)[O-])=C1	REAL300018346914	0	35	-1.0	-43.80	330.15	5.43	-38.37
COC1=CC=CC(C([NH2+]C2CCCCC(C3=CC=CC=C3)C2)C(=O)[O-])=C1	REAL300018346915	0	53	0.0	-32.09	392.54	11.44	-20.65
COC1=CC=CC(C(NCC2=CC3=CC=CN=C3O2)C(=O)[O-])=C1	REAL300018346916	0	38	-1.0	-56.37	326.10	4.59	-51.78
COC1=CC=CC(C([NH2+]CC2=CC=C(C3=CC(C)=CC(C)=C3)C=C2)C(=O)[O-])=C1	REAL300018346917	0	53	0.0	-33.92	421.90	12.97	-20.95
COC1=CC=CC(C([NH2+]CC2=CC=C(N3C=NC=N3)C(C)=C2)C(=O)[O-])=C1	REAL300018346918	0	46	0.0	-40.88	373.81	11.68	-29.20
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)CC1	REAL300018346919	0	49	0.0	-34.29	353.61	9.27	-25.02
COC1=CC=CC(C([NH2+]C2CCCC(C)(C)CC2)C(=O)[O-])=C1	REAL300018346920	0	49	0.0	-32.95	342.86	8.72	-24.23
COC1=CC=CC(C([NH2+]C2CCCC(C(C)(C)C)CC2)C(=O)[O-])=C1	REAL300018346921	0	55	0.0	-34.04	384.08	10.08	-23.96
COC1=CC=CC(C(NCC2=CC3=CC(F)=CC=C3O2)C(=O)[O-])=C1	REAL300018346922	0	39	-1.0	-49.70	340.02	7.82	-41.88
COC1=CC=CC(C([NH2+]CC2=CC=C(OCC(F)F)C=C2)C(=O)[O-])=C1	REAL300018346923	0	44	0.0	-36.94	369.25	8.78	-28.16
COC1=CC=CC(C([NH2+]CC2=CC3=C(C=C2OC(F)F)OCO3)C(=O)[O-])=C1	REAL300018346924	0	44	0.0	-34.99	368.82	6.52	-28.47
COC1=CC=CC(C(NCC2=CC3=C(C=C2OC(F)F)OCO3)C(=O)[O-])=C1	REAL300018346924	1	43	-1.0	-54.55	370.04	5.48	-49.07
COC1=CC=CC(C([NH2+]CC2=CC=C(OC)C=C2Br)C(=O)[O-])=C1	REAL300018346925	0	41	0.0	-32.87	345.48	7.92	-24.95
COC1=CC=CC(C(NCC2=CC=C(OC)C=C2Br)C(=O)[O-])=C1	REAL300018346925	1	40	-1.0	-47.88	352.32	6.94	-40.94
COCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)=C1	REAL300018346926	0	44	0.0	-34.32	359.97	7.95	-26.37
COC1=CC=CC(C([NH2+]CC2=CN(C3=CC=C(Cl)C=C3)N=C2C)C(=O)[O-])=C1	REAL300018346927	0	47	0.0	-36.21	400.05	10.54	-25.67
COC1=CC=CC(C(NCC2=CN(C3=CC=C(Cl)C=C3)N=C2C)C(=O)[O-])=C1	REAL300018346927	1	46	-1.0	-47.59	401.26	9.45	-38.14
COC1=CC=CC(C(NCC2=CSC(CN(C)C)=N2)C(=O)[O-])=C1	REAL300018346928	0	43	-1.0	-57.22	368.26	3.93	-53.29
COC1=CC=CC(C([NH2+]CC2=CC=C(SC3=CC=CC=C3)C=C2)C(=O)[O-])=C1	REAL300018346929	0	48	0.0	-35.20	405.48	12.33	-22.87
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018346930	0	54	0.0	-42.11	409.68	9.03	-33.08
COC1=CC=CC(C([NH2+]CC2=CC(OC)=C(OC)C=C2C)C(=O)[O-])=C1	REAL300018346931	0	48	0.0	-34.70	378.42	8.03	-26.67
COC1=CC=CC(C([NH2+]CC2=CC=CC=C2C2CC2)C(=O)[O-])=C1	REAL300018346932	0	44	0.0	-30.39	344.10	10.12	-20.27
COC1=CC=CC(C(NCC2=CC(Br)=C(C)S2)C(=O)[O-])=C1	REAL300018346933	0	36	-1.0	-47.12	336.98	7.64	-39.48
COC1=CC=CC(C([NH2+]CC2=CC(Br)=C(C)S2)C(=O)[O-])=C1	REAL300018346933	1	37	0.0	-30.99	335.55	8.67	-22.32
COC1=CC=CC(C([NH2+]CCC2=CC=C(F)C=C2F)C(=O)[O-])=C1	REAL300018346934	0	40	0.0	-40.97	336.34	9.05	-31.92
COC1=CC=CC(C([NH2+]CCC2=CC(C)=CC(C)=C2)C(=O)[O-])=C1	REAL300018346935	0	46	0.0	-36.47	369.21	10.33	-26.14
COC1=CC=CC(C([NH2+]C(C)CC2=CC=C(OC)C(OC)=C2C)C(=O)[O-])=C1	REAL300018346936	0	54	0.0	-40.06	412.87	9.20	-30.86
COC1=CC=C(N2C=C(C[NH2+]C(C(=O)[O-])C3=CC=CC(OC)=C3)C=N2)C=C1	REAL300018346937	0	48	0.0	-39.02	393.22	8.74	-30.28
COC1=CC=C(N2C=C(CNC(C(=O)[O-])C3=CC=CC(OC)=C3)C=N2)C=C1	REAL300018346937	1	47	-1.0	-51.84	392.85	7.62	-44.22
COC1=CC=CC(C([NH2+]C(C)CCC2=CSC=C2)C(=O)[O-])=C1	REAL300018346938	0	43	0.0	-33.22	349.81	9.22	-24.00
COCCC1=CC=C(OCC(C)[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)C=C1	REAL300018346939	0	54	0.0	-31.29	426.51	8.96	-22.33
CCC(CC1=CC=C(Br)C=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018346940	0	46	0.0	-37.73	373.54	10.53	-27.20
COC1=CC=CC(C([NH2+]CC2=CN(C3=CC=CC=C3Cl)N=C2C)C(=O)[O-])=C1	REAL300018346941	0	47	0.0	-37.91	395.44	10.71	-27.20
COC1=CC=CC(C(NCC2=CN(C3=CC=CC=C3Cl)N=C2C)C(=O)[O-])=C1	REAL300018346941	1	46	-1.0	-50.96	396.64	9.61	-41.35
COC1=CC=CC(C([NH2+]CC2=CC=C(N(C)CC3=CC=CS3)C=C2)C(=O)[O-])=C1	REAL300018346942	0	52	0.0	-32.48	424.77	11.58	-20.90
COC1=CC=CC(C([NH2+]C2CCCC(C3=CC=C(Cl)C=C3)C2)C(=O)[O-])=C1	REAL300018346943	0	50	0.0	-33.08	391.20	11.76	-21.32
COC1=CC=CC(C([NH2+]CC2=CC(C3=CC=CC=N3)=NN2)C(=O)[O-])=C1	REAL300018346944	0	43	0.0	-34.78	359.14	6.40	-28.38
COC1=CC=CC(C(NCC2=CC(C3=CC=CC=N3)=NN2)C(=O)[O-])=C1	REAL300018346944	1	42	-1.0	-52.38	361.90	5.46	-46.92
COC1=CC=CC(C([NH2+]C(C)CC2=CN(C)N=C2)C(=O)[O-])=C1	REAL300018346945	0	43	0.0	-41.95	342.88	7.27	-34.68
COC1=CC=CC(C([NH2+]CC2=CN=C3C(=C2)C=NN3C)C(=O)[O-])=C1	REAL300018346946	0	42	0.0	-37.81	347.88	7.33	-30.48
COC1=CC=CC(C([NH2+]C(C)CCC2=CC=C(F)C=C2F)C(=O)[O-])=C1	REAL300018346947	0	46	0.0	-37.34	369.12	10.37	-26.97
COC1=CC=CC(C([NH2+]CC2=CC=C(Br)C=C2SC)C(=O)[O-])=C1	REAL300018346948	0	41	0.0	-31.48	357.77	9.65	-21.83
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018346949	0	49	0.0	-39.51	390.98	10.91	-28.60
COCC(CC1CCOCC1)[NH2+]C(C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018346950	0	51	0.0	-30.52	375.89	7.28	-23.24
COC1=CC=CC(C([NH2+]CCCC2=CN(C)N=C2)C(=O)[O-])=C1	REAL300018346951	0	43	0.0	-37.24	348.78	7.51	-29.73
COC1=CC=CC(C([NH2+]CC2=CN=C(N3CCN(C)CC3)N=C2)C(=O)[O-])=C1	REAL300018346952	0	52	0.0	-36.21	406.95	6.48	-29.73
COC1=CC=CC(C([NH2+]CC2=CN=C(N3CC[NH+](C)CC3)N=C2)C(=O)[O-])=C1	REAL300018346952	1	53	1.0	-71.52	409.83	8.85	-62.67
COC1=CC=CC(C([NH2+]C2CC=C(C3=CC=C(Cl)C=C3)CC2)C(=O)[O-])=C1	REAL300018346953	0	48	0.0	-36.03	393.62	11.68	-24.35
COC1=CC=CC(C(NCC2=C(C3CC3)N(C3=CC=CC=C3)N=N2)C(=O)[O-])=C1	REAL300018346954	0	49	-1.0	-64.28	396.88	8.78	-55.50
COC1=CC=CC(C(NCC2=NC3=CC(C(F)(F)F)=CC=C3N2C)C(=O)[O-])=C1	REAL300018346955	0	45	-1.0	-46.13	389.72	8.51	-37.62
COC1=CC=CC(C(NCC2=NC3=C(CC(C)CC3)S2)C(=O)[O-])=C1	REAL300018346956	0	45	-1.0	-51.14	373.96	7.55	-43.59
CCC1=CN=C(CNC(C(=O)[O-])C2=CC=CC(OC)=C2)S1	REAL300018346957	0	38	-1.0	-55.67	334.13	5.91	-49.76
COC1=CC=CC(C([NH2+]C2CCC3COCCC3C2)C(=O)[O-])=C1	REAL300018346958	0	48	0.0	-30.97	348.06	7.69	-23.28
COC1=CC=CC(C([NH2+]C2CC3(C2)COC(C)(C)C3)C(=O)[O-])=C1	REAL300018346959	0	48	0.0	-36.63	367.93	7.75	-28.88
COC1=CC=CC(C([NH2+]C2CC3(C2)COC(C)C3)C(=O)[O-])=C1	REAL300018346960	0	45	0.0	-37.60	341.06	6.83	-30.77
COC1=CC=CC(C([NH2+]C2CCOC3=CC=CC=C3C2)C(=O)[O-])=C1	REAL300018346961	0	45	0.0	-34.97	348.89	8.46	-26.51
COC1=CC=CC(C([NH2+]C2CCCC3=C(C=CS3)C2)C(=O)[O-])=C1	REAL300018346962	0	44	0.0	-37.61	348.88	9.42	-28.19
COC1=CC=CC(C([NH2+]CC2=C3C(=CC=C2)N=CN3C)C(=O)[O-])=C1	REAL300018346963	0	43	0.0	-34.11	341.98	9.45	-24.66
COC1=CC=CC(C([NH2+]CC2=CC(OC)=CC=C2C)C(=O)[O-])=C1	REAL300018346964	0	44	0.0	-29.81	344.19	7.98	-21.83
COC1=CC=CC(C(NCC2=NOC(C3CCC3)=C2)C(=O)[O-])=C1	REAL300018346965	0	42	-1.0	-53.06	348.60	7.36	-45.70
COC1=CC=CC(C(NCC2=NOC(C3(C)CC3)=C2)C(=O)[O-])=C1	REAL300018346966	0	42	-1.0	-57.52	353.51	7.33	-50.19
COC1=CC=CC(C([NH2+]CC2=CC(C)=CC(F)=C2)C(=O)[O-])=C1	REAL300018346967	0	40	0.0	-31.98	332.71	8.97	-23.01
COC1=CC=CC(C([NH2+]CC2=CC=C(C)C(C)=C2C)C(=O)[O-])=C1	REAL300018346968	0	46	0.0	-29.97	352.52	9.89	-20.08
COC1=CC=CC(C(NCC2=CN=C3CCCCCN23)C(=O)[O-])=C1	REAL300018346969	0	46	-1.0	-51.02	360.69	7.59	-43.43
COC1=CC=C2SC(CNC(C(=O)[O-])C3=CC(OC)=CC=C3)=CC2=C1	REAL300018346970	0	43	-1.0	-54.09	372.88	8.02	-46.07
COC1=CC=C2SC(C[NH2+]C(C(=O)[O-])C3=CC(OC)=CC=C3)=CC2=C1	REAL300018346970	1	44	0.0	-34.54	370.51	9.02	-25.52
COC1=CC=CC(C(NCC2=CC(C3=CC=CC=C3)=NO2)C(=O)[O-])=C1	REAL300018346971	0	42	-1.0	-49.51	360.67	8.41	-41.10
CCN1CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC(OC)=C3)=CC=C21	REAL300018346972	0	49	0.0	-32.77	377.36	8.37	-24.40
COC1=CC=CC(C([NH2+]C2CCC3(COC(C)(C)C3)CC2)C(=O)[O-])=C1	REAL300018346973	0	54	0.0	-34.80	392.16	8.55	-26.25
COC1=CC=CC(C([NH2+]CC2=CC=C(SC)C(Cl)=C2)C(=O)[O-])=C1	REAL300018346974	0	41	0.0	-33.35	360.11	9.70	-23.65
COC1=CC=CC(C([NH2+]CC2=CC=C(C3CC3)C(C)=C2)C(=O)[O-])=C1	REAL300018346975	0	47	0.0	-31.70	370.59	10.82	-20.88
COC1=CC=CC(C([NH2+]C2CCCC3=C(C=CC=C3OC)C2)C(=O)[O-])=C1	REAL300018346976	0	51	0.0	-38.40	383.21	9.58	-28.82
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(OC)=C2)=CC=N1	REAL300018346977	0	43	0.0	-36.48	352.51	5.84	-30.64
COC1=CC=CC(C([NH2+]CC2=CC=C(C)C(C3CC3)=C2)C(=O)[O-])=C1	REAL300018346978	0	47	0.0	-31.23	371.94	10.85	-20.38
COC1=CC=CC(C([NH2+]CC2=CC=C(N3C=CC(C)=N3)C=C2C)C(=O)[O-])=C1	REAL300018346979	0	50	0.0	-37.34	395.00	10.46	-26.88
COC1=CC=CC(C([NH2+]CC2=CC=C(C(F)(F)C(F)(F)F)C=C2)C(=O)[O-])=C1	REAL300018346980	0	43	0.0	-34.19	374.16	10.05	-24.14
COC1=CC=CC(C([NH2+]CC2=CC=C(N3C=C(Cl)C=N3)C=C2C)C(=O)[O-])=C1	REAL300018346981	0	47	0.0	-35.93	390.20	10.38	-25.55
COC1=CC=CC(C([NH2+]CC2=CC=C(N3C=C(Cl)C(C)=N3)C=C2)C(=O)[O-])=C1	REAL300018346982	0	47	0.0	-36.08	401.80	10.51	-25.57
COC1=CC=CC(C(NCC2=CN=C(C3CCOCC3)O2)C(=O)[O-])=C1	REAL300018346983	0	46	-1.0	-51.64	378.23	3.63	-48.01
COC1=CC=CC(C(NCC2=NOC(C3CC3)=C2)C(=O)[O-])=C1	REAL300018346984	0	39	-1.0	-57.78	334.50	6.91	-50.87
COC1=CC=CC(C([NH2+]CC2=CC=C3OC(C)C(C)C3=C2)C(=O)[O-])=C1	REAL300018346985	0	48	0.0	-34.15	376.99	9.30	-24.85
COC1=CC=CC(C([NH2+]CC2=CC=C(C)C(OC(F)F)=C2)C(=O)[O-])=C1	REAL300018346986	0	44	0.0	-36.23	362.89	8.52	-27.71
COC1=CC=CC(C([NH2+]CC2=CC(C(C)C)=CC=C2O)C(=O)[O-])=C1	REAL300018346987	0	47	0.0	-31.86	371.47	7.51	-24.35
COC1=CC=CC(C([NH2+]CC2=C(C)C(C(F)(F)F)=NN2)C(=O)[O-])=C1	REAL300018346988	0	40	0.0	-35.21	342.38	6.18	-29.03
COC1=CC=CC(C(NCC2=C(C)C(C(F)(F)F)=NN2)C(=O)[O-])=C1	REAL300018346988	1	39	-1.0	-46.81	345.65	5.09	-41.72
COC1=CC=CC(C([NH2+]C2CCC3(CCC3)CC2)C(=O)[O-])=C1	REAL300018346989	0	47	0.0	-30.84	347.42	9.23	-21.61
COC1=CC=CC(C([NH2+]CC2=CC=C(C)C(O)=C2)C(=O)[O-])=C1	REAL300018346990	0	41	0.0	-34.08	334.66	6.10	-27.98
COC1=CC=CC(C(NCC2=NC(C3CC3)=CS2)C(=O)[O-])=C1	REAL300018346991	0	39	-1.0	-48.56	340.15	6.33	-42.23
COC1=CC=CC(C(NCC2=CN(CC3CC3)N=N2)C(=O)[O-])=C1	REAL300018346992	0	42	-1.0	-52.09	355.26	6.13	-45.96
COC1=CC=CC(C([NH2+]CC2=CC=C3CCOC3=C2)C(=O)[O-])=C1	REAL300018346993	0	42	0.0	-35.74	339.43	8.04	-27.70
COC1=CC=CC(C(NCC2=NC3=C(CCCC3)N2)C(=O)[O-])=C1	REAL300018346994	0	43	-1.0	-51.62	348.67	6.31	-45.31
COC1=CC=CC(C([NH2+]CC2=CC=C3COCCC3=C2)C(=O)[O-])=C1	REAL300018346995	0	45	0.0	-33.33	357.30	8.28	-25.05
COC1=CC=CC(C([NH2+]CC2=CN=CC(C3=CC=CN=C3)=C2)C(=O)[O-])=C1	REAL300018346996	0	45	0.0	-37.00	367.86	8.05	-28.95
COC1=CC=CC(C([NH2+]C2CC(COCC3=CC=CC=C3)C2)C(=O)[O-])=C1	REAL300018346997	0	51	0.0	-38.54	401.22	9.94	-28.60
COC1=CC=CC(C([NH2+]CC2=CC=CC(SC)=C2)C(=O)[O-])=C1	REAL300018346998	0	41	0.0	-34.54	343.79	9.21	-25.33
COC1=CC=CC(C([NH2+]C2CCC3=CC(Cl)=CC=C3C2)C(=O)[O-])=C1	REAL300018346999	0	44	0.0	-36.47	358.79	10.27	-26.20
COC1=CC=CC(C([NH2+]C2CC(C3=CC=CC=C3Br)C2)C(=O)[O-])=C1	REAL300018347000	0	44	0.0	-32.23	361.83	10.36	-21.87
COCC1=CC(NCC2=CC=C(C)C(F)=C2)=CC(C(=O)[O-])=C1	REAL300018348560	0	39	-1.0	-53.12	335.32	8.07	-45.05
COCC1=CC(NCC2=CC(Cl)=CC=C2[N+](=O)[O-])=CC(C(=O)[O-])=C1	REAL300018348562	0	38	-1.0	-57.23	347.04	8.56	-48.67
COCC1=CC(NC2CC(C)(C)CC(C)(C)C2)=CC(C(=O)[O-])=C1	REAL300018348563	0	51	-1.0	-55.41	381.12	8.88	-46.53
COCC1=CC(NC2CCC3=CC(Br)=CC=C3C2)=CC(C(=O)[O-])=C1	REAL300018348564	0	43	-1.0	-55.15	369.19	9.71	-45.44
COCC1=CC(NC(C)CCC2=CNC3=CC=CC=C23)=CC(C(=O)[O-])=C1	REAL300018348565	0	49	-1.0	-58.87	401.77	9.79	-49.08
COCC1=CC(NCC2=CC=C(OC)C(OC)=C2Cl)=CC(C(=O)[O-])=C1	REAL300018348566	0	44	-1.0	-56.11	384.97	7.11	-49.00
COCC1=CC(NCC2=CC=C(C3=CC=CS3)C=C2)=CC(C(=O)[O-])=C1	REAL300018348567	0	43	-1.0	-53.59	375.96	9.98	-43.61
COCC1=CC(NCC2=CC3=CC=CC=C3S2)=CC(C(=O)[O-])=C1	REAL300018348568	0	39	-1.0	-53.97	345.98	8.89	-45.08
COCC1=CC(NCC2=CC=C(OC(C)C)C=C2)=CC(C(=O)[O-])=C1	REAL300018348569	0	46	-1.0	-53.37	377.87	8.21	-45.16
CCCCCCCOC1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C=C1	REAL300018348570	0	58	-1.0	-52.95	467.44	11.51	-41.44
COCC1=CC(NCC(C)CC2=CC=C(C(C)(C)C)C=C2)=CC(C(=O)[O-])=C1	REAL300018348571	0	57	-1.0	-53.24	442.65	11.78	-41.46
COCC1=CC(NCC2=CC=C(F)C(C)=C2)=CC(C(=O)[O-])=C1	REAL300018348572	0	39	-1.0	-51.90	335.31	8.06	-43.84
COCC1=CC(NCC2=C3NC=CC3=CC=C2)=CC(C(=O)[O-])=C1	REAL300018348573	0	40	-1.0	-54.05	339.95	7.36	-46.69
COCC1=CC(NCC2=CSC([N+](=O)[O-])=C2)=CC(C(=O)[O-])=C1	REAL300018348574	0	35	-1.0	-54.59	328.64	7.15	-47.44
COCC1=CC(NCC2=CC=CC=C2N2CCOCC2)=CC(C(=O)[O-])=C1	REAL300018348575	0	49	-1.0	-55.35	395.22	6.77	-48.58
COCC1=CC(NCC2=CC=C(CC(C)C)C=C2)=CC(C(=O)[O-])=C1	REAL300018348576	0	48	-1.0	-52.86	389.79	10.05	-42.81
COCC1=CC(NCC2=CC=CC(C3=CC=C(C)C=C3)=C2)=CC(C(=O)[O-])=C1	REAL300018348577	0	49	-1.0	-54.68	404.21	11.44	-43.24
COCC1=CC(NCC2=CC(OC)=CC=C2Br)=CC(C(=O)[O-])=C1	REAL300018348578	0	40	-1.0	-54.78	356.31	7.23	-47.55
COCC1=CC(NCC2=CC=C(OC)C([N+](=O)[O-])=C2)=CC(C(=O)[O-])=C1	REAL300018348579	0	42	-1.0	-58.89	364.12	8.10	-50.79
COCC1=CC(NCC2=CC(Cl)=CC(Cl)=C2)=CC(C(=O)[O-])=C1	REAL300018348580	0	36	-1.0	-50.76	342.06	8.37	-42.39
COCC1=CC(NCC2=CC=CC(C3=CC=CC=C3C)=C2)=CC(C(=O)[O-])=C1	REAL300018348581	0	49	-1.0	-54.47	404.65	11.44	-43.03
COCC1=CC(NCC2=CC=CC(OC(F)F)=C2)=CC(C(=O)[O-])=C1	REAL300018348582	0	40	-1.0	-54.95	347.85	6.94	-48.01
CCOC1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C=C1OCC	REAL300018348583	0	50	-1.0	-54.86	411.05	8.40	-46.46
COCC1=CC(NC2CCC(C(C)C)CC2)=CC(C(=O)[O-])=C1	REAL300018348584	0	48	-1.0	-54.78	365.34	8.68	-46.10
COCC1=CC(NCC2=CC=C(Cl)C(C(F)(F)F)=C2)=CC(C(=O)[O-])=C1	REAL300018348585	0	39	-1.0	-52.34	360.49	8.77	-43.57
COCC1=CC(NCC2=CC=C(F)C=C2Br)=CC(C(=O)[O-])=C1	REAL300018348586	0	36	-1.0	-52.03	333.46	7.93	-44.10
COCC1=CC(NCC2=CC=C3OC(F)(F)OC3=C2)=CC(C(=O)[O-])=C1	REAL300018348587	0	39	-1.0	-52.72	348.20	6.46	-46.26
COCC1=CC(NCC2=CC=NC3=CC=CC=C23)=CC(C(=O)[O-])=C1	REAL300018348588	0	41	-1.0	-53.89	346.75	7.59	-46.30
COCC1=CC(NCC2=CC=CC(OC(F)(F)F)=C2)=CC(C(=O)[O-])=C1	REAL300018348589	0	40	-1.0	-52.27	354.59	7.15	-45.12
COCC1=CC(NCC2=CC=C(S(C)(=O)=O)C=C2)=CC(C(=O)[O-])=C1	REAL300018348590	0	42	-1.0	-59.50	369.28	4.88	-54.62
COCC1=CC(NCC2=CC=C(C3=CC=CC=C3OC)C=C2)=CC(C(=O)[O-])=C1	REAL300018348591	0	50	-1.0	-55.78	416.80	10.42	-45.36
COCC1=CC(NC(C)CCOCC2=CC=CC=C2)=CC(C(=O)[O-])=C1	REAL300018348592	0	49	-1.0	-54.78	403.89	9.02	-45.76
COCC1=CC(NC2CC(C3=CC=C(Cl)C=C3)C2)=CC(C(=O)[O-])=C1	REAL300018348593	0	43	-1.0	-53.66	368.48	9.77	-43.89
COCC1=CC(NCC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)=CC(C(=O)[O-])=C1	REAL300018348594	0	46	-1.0	-53.66	399.53	11.30	-42.36
COCC1=CC(NCC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)=CC(C(=O)[O-])=C1	REAL300018348595	0	46	-1.0	-54.18	399.54	11.29	-42.89
COCC1=CC(NCC2=CC=C(OC)C3=CC=CC=C23)=CC(C(=O)[O-])=C1	REAL300018348596	0	46	-1.0	-54.69	379.78	8.82	-45.87
CCC1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)S1	REAL300018348597	0	39	-1.0	-52.61	342.19	8.03	-44.58
COCC1=CC(NCC2=NC3=CC=CC=C3N2C)=CC(C(=O)[O-])=C1	REAL300018348598	0	42	-1.0	-56.13	355.01	7.69	-48.44
COCC1=CC(NCC2=CC=C3OCCC3=C2)=CC(C(=O)[O-])=C1	REAL300018348599	0	41	-1.0	-53.81	344.49	7.19	-46.62
COCC1=CC(NCC2=CSC(Br)=C2)=CC(C(=O)[O-])=C1	REAL300018348600	0	33	-1.0	-51.39	320.25	7.02	-44.37
COCC1=CC(NCC2=CC=CC=C2OCC2=CC=NC=C2)=CC(C(=O)[O-])=C1	REAL300018348601	0	49	-1.0	-59.63	413.68	8.91	-50.72
COCC1=CC(NCC2=CC=CC=C2OCC2=CC=CN=C2)=CC(C(=O)[O-])=C1	REAL300018348602	0	49	-1.0	-60.38	413.64	8.89	-51.49
COCC1=CC(NCC2=CC=C(N3CCCC3)N=C2)=CC(C(=O)[O-])=C1	REAL300018348603	0	47	-1.0	-53.41	382.52	7.27	-46.14
COCC1=CC(NCC2=CC=C(N3CCCC3)[NH+]=C2)=CC(C(=O)[O-])=C1	REAL300018348603	1	48	0.0	-66.47	385.01	7.40	-59.07
COCC1=CC(NCC2=CC=CC(NS(C)(=O)=O)=C2)=CC(C(=O)[O-])=C1	REAL300018348604	0	44	-1.0	-57.93	382.18	4.07	-53.86
COCC1=CC(NCC2=C3C=CNC3=CC=C2)=CC(C(=O)[O-])=C1	REAL300018348605	0	40	-1.0	-56.89	339.78	7.38	-49.51
COCC1=CC(NCC2=CC=C3C=CNC3=C2)=CC(C(=O)[O-])=C1	REAL300018348606	0	40	-1.0	-55.51	339.96	7.39	-48.12
COCC1=CC(NC(C)CC2=CC=CS2)=CC(C(=O)[O-])=C1	REAL300018348607	0	39	-1.0	-54.26	339.02	8.00	-46.26
COCC1=CC(NCC2=CC=CC3=C2OC(F)(F)O3)=CC(C(=O)[O-])=C1	REAL300018348608	0	39	-1.0	-56.33	348.18	6.45	-49.88
COCC1=CC(NCC2=CC=C(F)C=C2C)=CC(C(=O)[O-])=C1	REAL300018348609	0	39	-1.0	-51.71	332.12	8.16	-43.55
COCC1=CC(NCC2=CC=C3OC(C)(C)CCC3=C2)=CC(C(=O)[O-])=C1	REAL300018348610	0	50	-1.0	-54.08	399.19	9.18	-44.90
COCC1=CC(NC(C)CC(C)(C)C2=CC=CC=C2)=CC(C(=O)[O-])=C1	REAL300018348611	0	51	-1.0	-54.55	391.14	10.88	-43.67
COCC1=CC(NCC2=CC=CC=C2N(C)C)=CC(C(=O)[O-])=C1	REAL300018348612	0	44	-1.0	-54.62	362.09	7.20	-47.42
COCC1=CC(NCC2=CC=CC(C3=CC=CN=C3)=C2)=CC(C(=O)[O-])=C1	REAL300018348613	0	45	-1.0	-57.25	377.82	9.00	-48.25
COCC1=CC(NCC2=CC=CC(C3=CC=NC=C3)=C2)=CC(C(=O)[O-])=C1	REAL300018348614	0	45	-1.0	-55.55	378.01	9.01	-46.54
COCC1=CC(NCC2=CC=C(N3CC[NH+](C)CC3)C=C2)=CC(C(=O)[O-])=C1	REAL300018348615	0	54	0.0	-82.89	420.72	8.45	-74.44
COCC1=CC(NCC2=CC=C(N3CCN(C)CC3)C=C2)=CC(C(=O)[O-])=C1	REAL300018348615	1	53	-1.0	-53.57	417.81	6.07	-47.50
COCC1=CC(NCC2=C(N3CCOCC3)N(C)N=C2C)=CC(C(=O)[O-])=C1	REAL300018348616	0	52	-1.0	-56.08	411.80	5.24	-50.84
COCC1=CC(NCC2=CC=C(OC3=CN=CC=N3)C=C2)=CC(C(=O)[O-])=C1	REAL300018348617	0	45	-1.0	-55.75	389.93	5.85	-49.90
COCC1=CC(NC2CCN(C3=CN=CC=N3)CC2)=CC(C(=O)[O-])=C1	REAL300018348618	0	46	-1.0	-56.77	370.43	5.38	-51.39
COCC1=CC(NC2CC[NH+](CC3=CC=C(Cl)C=C3)CC2)=CC(C(=O)[O-])=C1	REAL300018348619	0	52	0.0	-74.40	421.64	10.89	-63.51
COCC1=CC(NC2CCN(CC3=CC=C(Cl)C=C3)CC2)=CC(C(=O)[O-])=C1	REAL300018348619	1	51	-1.0	-55.44	418.50	8.46	-46.98
COCC1=CC(NC2CC[NH+](CC3=CC=CC=C3Cl)CC2)=CC(C(=O)[O-])=C1	REAL300018348620	0	52	0.0	-66.77	418.62	10.87	-55.90
COCC1=CC(NC2CCN(CC3=CC=CC=C3Cl)CC2)=CC(C(=O)[O-])=C1	REAL300018348620	1	51	-1.0	-54.41	418.94	8.72	-45.69
COCC1=CC(NC2CC[NH+](CC3=CC=CC=N3)CC2)=CC(C(=O)[O-])=C1	REAL300018348621	0	51	0.0	-69.61	400.53	8.53	-61.08
COCC1=CC(NC2CCN(CC3=CC=CC=N3)CC2)=CC(C(=O)[O-])=C1	REAL300018348621	1	50	-1.0	-55.97	398.12	6.28	-49.69
COCC1=CC(NCC2=CN(C3=CC=C(F)C=C3)N=C2)=CC(C(=O)[O-])=C1	REAL300018348622	0	43	-1.0	-54.71	373.84	8.63	-46.08
COCC1=CC(NCC2=C(C)N(C3=CC=C(Cl)C=C3)N=C2C)=CC(C(=O)[O-])=C1	REAL300018348623	0	49	-1.0	-54.48	420.67	9.94	-44.54
COCC1=CC(NCC2=CN(C3=CC=C(Cl)C=C3)N=C2)=CC(C(=O)[O-])=C1	REAL300018348624	0	43	-1.0	-54.33	384.16	9.08	-45.25
COCC1=CC(NCC2=CN(C(C)(C)C)N=C2)=CC(C(=O)[O-])=C1	REAL300018348625	0	45	-1.0	-54.94	371.35	7.17	-47.77
COCC1=CC(NCC2=CC=CC=C2N(C)C2CC[NH+](C)CC2)=CC(C(=O)[O-])=C1	REAL300018348626	0	60	0.0	-68.88	459.09	10.13	-58.75
COCC1=CC(NCC2=CC=C(OCC(F)(F)F)C=C2)=CC(C(=O)[O-])=C1	REAL300018348627	0	43	-1.0	-54.64	379.52	8.05	-46.59
COCC1=CC(NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)=CC(C(=O)[O-])=C1	REAL300018348628	0	56	0.0	-78.92	440.38	10.33	-68.59
COCC1=CC(NCC2=CC(Cl)=CC=C2OC(F)F)=CC(C(=O)[O-])=C1	REAL300018348629	0	40	-1.0	-53.72	363.50	7.48	-46.24
COCC1=CC(NCC2=CC=C(C3=CC=CC(Cl)=C3)S2)=CC(C(=O)[O-])=C1	REAL300018348630	0	43	-1.0	-54.62	393.17	10.64	-43.98
COCC1=CC(NCC2=CNN=C2C2=CC=C3OCOC3=C2)=CC(C(=O)[O-])=C1	REAL300018348631	0	46	-1.0	-58.44	388.23	6.53	-51.91
COCC1=CC(NCC2=CNN=C2C2=CC=CC(OC)=C2)=CC(C(=O)[O-])=C1	REAL300018348632	0	47	-1.0	-57.63	391.62	7.17	-50.46
COCC1=CC(NCC2=CC=C(OCC(F)(F)F)C(OC)=C2)=CC(C(=O)[O-])=C1	REAL300018348633	0	47	-1.0	-56.30	408.77	7.94	-48.36
COCC1=CC(NCC2=CN=C(N3CCCC3)N=C2)=CC(C(=O)[O-])=C1	REAL300018348634	0	46	-1.0	-53.67	377.62	7.25	-46.42
COCC1=CC(NCC2=CC=C(OCC3=CC=NC=C3)C=C2)=CC(C(=O)[O-])=C1	REAL300018348635	0	49	-1.0	-55.81	414.74	8.88	-46.93
COCC1=CC(NCC2=CC=CC(OCC3=CC=CC=N3)=C2)=CC(C(=O)[O-])=C1	REAL300018348636	0	49	-1.0	-56.36	412.63	8.95	-47.41
COCC1=CC(NCC2=CC=C(OCC[NH+](C)C)C=C2)=CC(C(=O)[O-])=C1	REAL300018348637	0	52	0.0	-80.21	416.83	9.05	-71.16
COCC1=CC(NCC2=CN(C)N=C2C(C)C)=CC(C(=O)[O-])=C1	REAL300018348638	0	45	-1.0	-55.06	373.80	6.99	-48.07
COCCOC1=CC=CC(CNC2=CC(COC)=CC(C(=O)[O-])=C2)=C1	REAL300018348639	0	47	-1.0	-57.40	393.58	6.86	-50.54
COCC1=CC(NCC2=CC=C(OC)C(Cl)=C2)=CC(C(=O)[O-])=C1	REAL300018348640	0	40	-1.0	-54.02	354.13	7.21	-46.81
COCC1=CC(NCC2=CC3=CC(Cl)=CC(Cl)=C3OC2)=CC(C(=O)[O-])=C1	REAL300018348641	0	42	-1.0	-51.88	387.49	8.90	-42.98
COCC1=CC(NCC2=CSC(C3=CC=CC=N3)=N2)=CC(C(=O)[O-])=C1	REAL300018348642	0	41	-1.0	-60.82	368.86	6.28	-54.54
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COCC1=CC(NCC2=CC=C(OCC(C)C)C=C2)=CC(C(=O)[O-])=C1	REAL300018348745	0	49	-1.0	-53.12	401.55	9.08	-44.04
COCCOC1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C=C1	REAL300018348746	0	47	-1.0	-55.43	393.58	6.86	-48.57
CCC(CC1=CC=C(Cl)C=C1Cl)NC1=CC(COC)=CC(C(=O)[O-])=C1	REAL300018348747	0	45	-1.0	-59.16	399.44	10.76	-48.40
COCC1=CC(NCC2CCCC(C)(C)C2)=CC(C(=O)[O-])=C1	REAL300018348748	0	48	-1.0	-53.13	364.66	8.63	-44.50
COCC1=CC(NCC2=CC=C(OC(F)F)C(Cl)=C2)=CC(C(=O)[O-])=C1	REAL300018348749	0	40	-1.0	-54.36	363.88	7.48	-46.88
COCC1=CC(NCC2=CSC(C3=CC=CC([N+](=O)[O-])=C3)=N2)=CC(C(=O)[O-])=C1	REAL300018348750	0	44	-1.0	-55.75	401.64	8.81	-46.94
COCC1=CC(NCC2=CC=C(N(C)C)C=C2C)=CC(C(=O)[O-])=C1	REAL300018348751	0	47	-1.0	-54.38	378.21	8.49	-45.89
COCC1=CC(NCC2=CC=C3CCCC3=C2)=CC(C(=O)[O-])=C1	REAL300018348752	0	43	-1.0	-53.36	354.11	9.27	-44.09
COCC1=CC(NC(C)CC2=CC=CC=C2C)=CC(C(=O)[O-])=C1	REAL300018348753	0	45	-1.0	-55.60	363.66	9.38	-46.22
COCC1=CC(NC(C)CC2=CC=CC(C)=C2)=CC(C(=O)[O-])=C1	REAL300018348754	0	45	-1.0	-56.01	368.33	9.63	-46.38
COCC1=CC(NCC2=CC3=C(C=C2OC)OCO3)=CC(C(=O)[O-])=C1	REAL300018348755	0	43	-1.0	-56.23	363.07	5.35	-50.88
COCC1=CC(NCC2=CC(OC)=C(OC)C=C2Cl)=CC(C(=O)[O-])=C1	REAL300018348756	0	44	-1.0	-54.76	381.69	7.00	-47.76
COCC1=CC(NCC2=C(OC)C=CS2)=CC(C(=O)[O-])=C1	REAL300018348757	0	37	-1.0	-56.47	328.72	5.76	-50.71
COCC1=CC(NCC2=CC=CC(OCC(C)C)=C2)=CC(C(=O)[O-])=C1	REAL300018348758	0	49	-1.0	-54.50	401.55	9.08	-45.42
COCC1=CC(NCC2=CC=C(F)C3=CC=CC=C23)=CC(C(=O)[O-])=C1	REAL300018348759	0	42	-1.0	-52.53	356.98	9.50	-43.03
C=CCOC1=C(Cl)C=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C=C1OC	REAL300018348760	0	48	-1.0	-53.64	422.06	8.72	-44.92
COCC1=CC(NCC2=CC=C(OC)C(CN3C=CC=N3)=C2)=CC(C(=O)[O-])=C1	REAL300018348761	0	50	-1.0	-56.50	420.69	8.36	-48.14
COCC1=CC(NCC2=CC=CC=C2OCC(C)C)=CC(C(=O)[O-])=C1	REAL300018348762	0	49	-1.0	-56.16	400.50	9.12	-47.04
COCC1=CC(NCC2=CC=CC3=C2OC(C)(C)C3)=CC(C(=O)[O-])=C1	REAL300018348763	0	47	-1.0	-57.31	385.82	8.58	-48.73
COCC1=CC(NCC2=C(Cl)C=NC=C2Cl)=CC(C(=O)[O-])=C1	REAL300018348764	0	35	-1.0	-52.51	332.06	6.41	-46.10
COCC1=CC(NCC2=NC3=C(CCCC3)S2)=CC(C(=O)[O-])=C1	REAL300018348765	0	42	-1.0	-54.48	357.12	7.10	-47.38
COCC1=CC(NCC2=CC=NC=C2Br)=CC(C(=O)[O-])=C1	REAL300018348766	0	35	-1.0	-52.69	322.24	6.09	-46.60
COCC1=CC(NCC2=CC=NC=C2Cl)=CC(C(=O)[O-])=C1	REAL300018348767	0	35	-1.0	-52.83	318.16	6.00	-46.83
COCC1=CC(NCC(C)(C)[NH+]2CCOCC2)=CC(C(=O)[O-])=C1	REAL300018348768	0	49	0.0	-69.82	363.84	6.17	-63.65
COCC1=CC(NCC(C)(C)N2CCOCC2)=CC(C(=O)[O-])=C1	REAL300018348768	1	48	-1.0	-53.29	364.22	4.15	-49.14
COCC1=CC(NCC2=CC(F)=CC(Br)=C2)=CC(C(=O)[O-])=C1	REAL300018348769	0	36	-1.0	-50.99	336.30	8.04	-42.95
COCC1=CC(NC(C)CC2=CC=C(F)C=C2Cl)=CC(C(=O)[O-])=C1	REAL300018348770	0	42	-1.0	-58.24	368.30	9.39	-48.85
COCC1=CC(NCC2=CN(C)N=C2C2=CC=CC=C2)=CC(C(=O)[O-])=C1	REAL300018348771	0	46	-1.0	-57.10	385.15	9.17	-47.93
CCC1=NC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C=N1	REAL300018348772	0	40	-1.0	-52.56	341.55	5.96	-46.60
COCC1=CC(NCC2=CC=CC(N3C=CC=N3)=C2)=CC(C(=O)[O-])=C1	REAL300018348773	0	43	-1.0	-59.95	366.95	8.56	-51.39
COCC1=CC(NCC2=CC=C(C(F)(F)F)C=C2[N+](=O)[O-])=CC(C(=O)[O-])=C1	REAL300018348774	0	41	-1.0	-57.12	369.06	9.04	-48.08
COCC1=CC(NCC2=CC3=CC=NC=C3C=C2)=CC(C(=O)[O-])=C1	REAL300018348775	0	41	-1.0	-54.52	349.60	7.84	-46.68
COCC1=CC(NCC2=CC(C)=C(Br)S2)=CC(C(=O)[O-])=C1	REAL300018348776	0	36	-1.0	-51.27	340.08	7.78	-43.49
COCC1=CC(NCC2=CC=CC3=NNC=C32)=CC(C(=O)[O-])=C1	REAL300018348777	0	39	-1.0	-55.05	334.71	6.07	-48.98
COCC1=CC(NCC2=CC=CC3=CNN=C32)=CC(C(=O)[O-])=C1	REAL300018348778	0	39	-1.0	-62.52	334.87	6.05	-56.47
COCC1=CC(NCC2=CC3=CC(Br)=CC=C3O2)=CC(C(=O)[O-])=C1	REAL300018348779	0	39	-1.0	-52.26	357.77	8.49	-43.77
COCC1=CC(NCC2=CN=C3CCCN23)=CC(C(=O)[O-])=C1	REAL300018348780	0	40	-1.0	-56.56	334.60	6.93	-49.63
COCC1=CC(NC2CCN(S(C)(=O)=O)CC2)=CC(C(=O)[O-])=C1	REAL300018348781	0	44	-1.0	-58.12	363.90	3.40	-54.72
COCC1=CC(NCC2=CC(F)=CC(OC)=C2)=CC(C(=O)[O-])=C1	REAL300018348782	0	40	-1.0	-52.98	344.52	6.73	-46.25
COCC1=CC(NC(C)CC2=CN=CC=N2)=CC(C(=O)[O-])=C1	REAL300018348783	0	40	-1.0	-58.18	335.75	5.81	-52.37
COCC1=CC(NCC2=CN=C(C(C)(C)C)N=C2)=CC(C(=O)[O-])=C1	REAL300018348784	0	46	-1.0	-52.55	380.22	7.33	-45.22
COCC1=CC(NC2CCN(C3=CC=CC=C3OC)CC2)=CC(C(=O)[O-])=C1	REAL300018348785	0	52	-1.0	-56.76	411.43	7.47	-49.29
COCC1=CC(NCC2=CC=C(C)C=C2Cl)=CC(C(=O)[O-])=C1	REAL300018348786	0	39	-1.0	-53.91	344.41	8.44	-45.47
COCC1=CC(NCC2=CC(OC)=CC=C2OC(F)F)=CC(C(=O)[O-])=C1	REAL300018348787	0	44	-1.0	-56.00	376.26	6.25	-49.75
COCC1=CC(NCC2=C(Cl)C=CC=C2OC(F)F)=CC(C(=O)[O-])=C1	REAL300018348788	0	40	-1.0	-56.09	360.58	7.40	-48.69
COCC1=CC(NCC2=CC=C([N+](=O)[O-])C(Cl)=C2)=CC(C(=O)[O-])=C1	REAL300018348789	0	38	-1.0	-53.44	349.27	8.40	-45.04
COCC1=CC(NCCC2=CC=CC(Cl)=C2)=CC(C(=O)[O-])=C1	REAL300018348790	0	39	-1.0	-55.32	346.83	8.65	-46.67
COCC1=CC(NC2CCCC2C2=CC=CC=C2)=CC(C(=O)[O-])=C1	REAL300018348791	0	46	-1.0	-56.26	368.85	9.86	-46.40
COCC1=CC(NCC2=CC=C(OC3=CC=CN=C3)C(C)=C2)=CC(C(=O)[O-])=C1	REAL300018348792	0	49	-1.0	-55.93	411.75	9.06	-46.87
COCC1=CC(NC(C)CC2=CC=C(F)C=C2Br)=CC(C(=O)[O-])=C1	REAL300018348793	0	42	-1.0	-58.07	371.91	9.47	-48.60
COCC1=CC(NCC2=CN=C(C3=CC=C(C)C=C3)S2)=CC(C(=O)[O-])=C1	REAL300018348794	0	45	-1.0	-53.82	395.02	9.07	-44.75
COCC1=CC(NCC2=CC(Cl)=CC3=CC=CN=C32)=CC(C(=O)[O-])=C1	REAL300018348795	0	41	-1.0	-57.66	365.40	8.36	-49.30
COCC1=CC(NCC2=C(Cl)C=CC3=CC=CN=C32)=CC(C(=O)[O-])=C1	REAL300018348796	0	41	-1.0	-61.33	362.35	8.29	-53.04
COCC1=CC(NCC2=CC=C(F)C3=CC=CN=C23)=CC(C(=O)[O-])=C1	REAL300018348797	0	41	-1.0	-56.41	354.32	7.89	-48.52
COCC1=CC(NCC2=CC(F)=CC3=CC=CN=C32)=CC(C(=O)[O-])=C1	REAL300018348798	0	41	-1.0	-57.64	355.10	7.92	-49.72
COCC1=CC(NCC2=CC=C(Cl)C3=CC=CN=C23)=CC(C(=O)[O-])=C1	REAL300018348799	0	41	-1.0	-56.26	363.16	8.28	-47.98
COCC1=CC(NCC2=CC=C(S(C)=O)C=C2)=CC(C(=O)[O-])=C1	REAL300018348800	0	41	-1.0	-63.87	360.81	5.95	-57.92
COCC1=CC(NCC2=CC=C([N+](=O)[O-])C=C2Cl)=CC(C(=O)[O-])=C1	REAL300018348801	0	38	-1.0	-52.91	351.21	8.45	-44.46
COCC1=CC(NCC2=CC=CN2CCC(C)C)=CC(C(=O)[O-])=C1	REAL300018348802	0	49	-1.0	-53.20	394.06	9.90	-43.30
COCC1=CC(NCC2=CC=C(C3=C(F)C=CC=C3F)O2)=CC(C(=O)[O-])=C1	REAL300018348803	0	43	-1.0	-58.00	383.33	9.42	-48.58
COCC1=CC(NCC2=CC=C(C3=CC=C(F)C=C3C)O2)=CC(C(=O)[O-])=C1	REAL300018348804	0	46	-1.0	-53.12	395.80	10.00	-43.12
CCC1=CC=C(C2=CC=C(CNC3=CC(COC)=CC(C(=O)[O-])=C3)O2)C=C1	REAL300018348805	0	49	-1.0	-54.36	411.73	10.70	-43.66
COCC1=CC(NCC2=CC=C(OC)C=C2OC(F)F)=CC(C(=O)[O-])=C1	REAL300018348806	0	44	-1.0	-56.50	376.26	6.27	-50.23
COCC1=CC(NC2CCOC(C(C)C)C2)=CC(C(=O)[O-])=C1	REAL300018348807	0	46	-1.0	-53.18	359.53	6.67	-46.51
CCN1C=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C(C2=CC=CC=C2)=N1	REAL300018348808	0	49	-1.0	-56.88	406.66	10.05	-46.83
COCC1=CC(NCC2=CC=C3CCCCC3=C2)=CC(C(=O)[O-])=C1	REAL300018348809	0	46	-1.0	-53.23	371.29	9.85	-43.38
COCC1=CC(NC2CCC(C3CCCCC3)CC2)=CC(C(=O)[O-])=C1	REAL300018348810	0	55	-1.0	-54.86	406.97	10.56	-44.30
COCC1=CC(NC(C)CC(C)CC(C)C)=CC(C(=O)[O-])=C1	REAL300018348811	0	50	-1.0	-53.90	384.39	9.21	-44.69
COCC1=CC(NCC(C)C2=CC=C(C)C=C2)=CC(C(=O)[O-])=C1	REAL300018348812	0	45	-1.0	-55.23	367.10	9.39	-45.84
COCC1=CC(NCC2=CC=C(OC)C(C(C)(C)C)=C2)=CC(C(=O)[O-])=C1	REAL300018348813	0	52	-1.0	-53.40	409.27	9.34	-44.06
COCC1=CC=C(CNC2=CC(C(=O)[O-])=CC(COC)=C2)O1	REAL300018348814	0	40	-1.0	-55.16	344.92	5.38	-49.78
COCC1=CC(NCC2=CC=CC(OC(C)(C)C)=C2)=CC(C(=O)[O-])=C1	REAL300018348815	0	49	-1.0	-55.06	388.99	8.50	-46.56
COCC1=CC(NCC(C)C2CCCCC2)=CC(C(=O)[O-])=C1	REAL300018348816	0	48	-1.0	-53.62	365.52	8.85	-44.77
COCC1=CC(NCC2=CC=C(S(N)(=O)=O)C=C2)=CC(C(=O)[O-])=C1	REAL300018348817	0	41	-1.0	-59.23	362.78	2.32	-56.91
COCC1=CC(NC2CCC3=CC=CC(Cl)=C3C2)=CC(C(=O)[O-])=C1	REAL300018348818	0	43	-1.0	-58.69	362.02	9.52	-49.17
CCOC1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C(C)=C1	REAL300018348819	0	46	-1.0	-53.32	377.07	8.31	-45.01
COCC1=CC(NCC2=CC=C(C)C=C2OC)=CC(C(=O)[O-])=C1	REAL300018348820	0	43	-1.0	-55.90	358.44	7.36	-48.54
COCC1=CC(NCC2CCC3=CC=CC=C3C2)=CC(C(=O)[O-])=C1	REAL300018348821	0	46	-1.0	-53.71	369.10	9.84	-43.87
COCC1=CC(NCC2=CC(Cl)=CC(Cl)=C2N)=CC(C(=O)[O-])=C1	REAL300018348822	0	38	-1.0	-50.39	351.61	6.35	-44.04
COCC1=CC(NC2CCC(C3=CC=C(F)C=C3)C2)=CC(C(=O)[O-])=C1	REAL300018348823	0	46	-1.0	-54.45	375.12	9.97	-44.48
COCC1=CSC(CNC2=CC(C(=O)[O-])=CC(COC)=C2)=C1	REAL300018348824	0	40	-1.0	-54.04	354.12	6.18	-47.86
CCCC1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)S1	REAL300018348825	0	42	-1.0	-52.53	363.69	8.81	-43.72
COCC1=CC(NCC2=NC=CN2C(C)C)=CC(C(=O)[O-])=C1	REAL300018348826	0	42	-1.0	-55.38	349.45	7.14	-48.24
COCC1=CC(NCC2=CC=CC([N+](=O)[O-])=C2C)=CC(C(=O)[O-])=C1	REAL300018348827	0	41	-1.0	-54.62	348.40	8.58	-46.04
COCC1=CC(NCC2=CC=C(Br)C(C)=C2)=CC(C(=O)[O-])=C1	REAL300018348828	0	39	-1.0	-51.60	348.08	8.55	-43.05
COCC1=CC(NCC2=CC=C(Cl)C(OC)=C2)=CC(C(=O)[O-])=C1	REAL300018348829	0	40	-1.0	-52.59	354.13	7.21	-45.38
COCC1=CC(NCC2=C(C)C=CC=C2OC)=CC(C(=O)[O-])=C1	REAL300018348830	0	43	-1.0	-56.26	354.39	7.26	-49.00
COCC1=CC(NCC2=C3OC=CC3=CC=C2)=CC(C(=O)[O-])=C1	REAL300018348831	0	39	-1.0	-56.74	335.94	7.68	-49.06
COCC1=CC(NCC2=NN(C3=CC=CC=C3)C=C2)=CC(C(=O)[O-])=C1	REAL300018348832	0	43	-1.0	-57.92	367.48	8.47	-49.45
COCC1=CC(NCC2=CN=C(C(F)(F)F)S2)=CC(C(=O)[O-])=C1	REAL300018348833	0	35	-1.0	-50.94	334.66	5.77	-45.17
CCC1=NN(C)C=C1CNC1=CC(COC)=CC(C(=O)[O-])=C1	REAL300018348834	0	42	-1.0	-55.14	354.21	6.45	-48.69
COCC1=CC(NCC2=NN3CCCCC3=C2)=CC(C(=O)[O-])=C1	REAL300018348835	0	43	-1.0	-57.04	353.19	6.68	-50.36
COCC1=CC(NCC2=CN=C(OC)S2)=CC(C(=O)[O-])=C1	REAL300018348836	0	36	-1.0	-52.49	326.11	2.98	-49.51
COCC1=CC(NC2CC3=CC=C(Cl)C=C3C2)=CC(C(=O)[O-])=C1	REAL300018348837	0	40	-1.0	-53.48	347.81	9.10	-44.38
COCC1=CC(NCC2=CC3=C(C=N2)OCCO3)=CC(C(=O)[O-])=C1	REAL300018348838	0	41	-1.0	-55.95	348.03	4.70	-51.25
COCC1=CC(NCC2=CN=C3C=CC(Cl)=CN23)=CC(C(=O)[O-])=C1	REAL300018348839	0	39	-1.0	-53.65	352.16	8.29	-45.36
COCC1=CC(NCC2=CN=C3C(C)=CC=CN23)=CC(C(=O)[O-])=C1	REAL300018348840	0	42	-1.0	-55.79	356.88	8.38	-47.41
COCC1=CC(NCC2=CN=C(Cl)N2C)=CC(C(=O)[O-])=C1	REAL300018348841	0	36	-1.0	-52.07	324.93	6.22	-45.85
COCC1=CC(NCC2=CN=C(Br)N2C)=CC(C(=O)[O-])=C1	REAL300018348842	0	36	-1.0	-52.20	329.22	6.24	-45.96
COCC1=CC(NCC2=CN(C3=CC=C(F)C=C3)N=N2)=CC(C(=O)[O-])=C1	REAL300018348843	0	42	-1.0	-56.72	367.91	7.25	-49.47
COCC1=CC(NCC2=CC(C(F)(F)F)=NN2)=CC(C(=O)[O-])=C1	REAL300018348844	0	36	-1.0	-51.24	329.66	4.69	-46.55
COCC1=CC(NCC2=CC3=C(F)C=CC=C3N2)=CC(C(=O)[O-])=C1	REAL300018348845	0	40	-1.0	-54.61	346.99	7.36	-47.25
COCC1=CC(NCC2=CC3=CC=C(F)C=C3N2)=CC(C(=O)[O-])=C1	REAL300018348846	0	40	-1.0	-52.17	346.89	7.35	-44.82
CCOC1=CC=CC(CNC2=CC(COC)=CC(C(=O)[O-])=C2)=N1	REAL300018348847	0	42	-1.0	-54.74	357.62	4.94	-49.80
COCC1=CC(NCC2=CC=CC(Cl)=C2C)=CC(C(=O)[O-])=C1	REAL300018348848	0	39	-1.0	-52.16	339.95	8.32	-43.84
COCC1=CC(NCC2=CC3=CC=NC=C3S2)=CC(C(=O)[O-])=C1	REAL300018348849	0	38	-1.0	-53.24	340.72	7.11	-46.13
COCC1=CC(NCC2=CN=C3C=CC=C(C)N23)=CC(C(=O)[O-])=C1	REAL300018348850	0	42	-1.0	-55.78	348.28	8.39	-47.39
COCC1=CC(NC(C)CCC2=NNC3=CC=CC=C32)=CC(C(=O)[O-])=C1	REAL300018348851	0	48	-1.0	-56.11	396.96	8.33	-47.78
C=CCCCCCC(C)NC1=CC(COC)=CC(C(=O)[O-])=C1	REAL300018348852	0	48	-1.0	-54.29	387.25	9.63	-44.66
COCC1=CC(NCC2=CC(C)=CC(Cl)=C2)=CC(C(=O)[O-])=C1	REAL300018348853	0	39	-1.0	-52.17	346.74	8.53	-43.64
COCC1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C=C1	REAL300018348854	0	43	-1.0	-53.77	363.66	7.09	-46.68
COCC1=CC(NC(COC)CC(C)(C)C)=CC(C(=O)[O-])=C1	REAL300018348855	0	48	-1.0	-52.56	372.10	7.36	-45.20
COCC1=CC(NCC2=CC3=CC=CC(F)=C3N=C2)=CC(C(=O)[O-])=C1	REAL300018348856	0	41	-1.0	-57.00	356.01	7.80	-49.20
COCC1=CC(NCC2=CC3=CC=CN=C3C(C)=C2)=CC(C(=O)[O-])=C1	REAL300018348857	0	44	-1.0	-55.35	369.83	8.56	-46.79
COCC1=CC(NC2CCCC(C(C)C)C2)=CC(C(=O)[O-])=C1	REAL300018348858	0	48	-1.0	-54.61	365.27	8.66	-45.95
CCCOC1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C=C1C	REAL300018348859	0	49	-1.0	-53.21	401.53	9.13	-44.08
COCC1=CC(NCC2=NC=C(C)C(OC)=C2C)=CC(C(=O)[O-])=C1	REAL300018348860	0	45	-1.0	-55.43	371.06	6.14	-49.29
COCC1=CC(NCC2=CC3=CC=CC=C3C=C2OC)=CC(C(=O)[O-])=C1	REAL300018348861	0	46	-1.0	-56.23	382.85	8.97	-47.26
COCC1=CC(NC2CCCCC23CCCC3)=CC(C(=O)[O-])=C1	REAL300018348862	0	49	-1.0	-55.09	362.53	9.37	-45.72
COCC1=CC(NCC2=CC=C(S(C)(=O)=O)S2)=CC(C(=O)[O-])=C1	REAL300018348863	0	39	-1.0	-59.02	361.69	4.03	-54.99
COCC1=CC(NCC2=C3N=CC(Br)=CN3N=C2)=CC(C(=O)[O-])=C1	REAL300018348864	0	38	-1.0	-56.49	352.50	6.89	-49.60
COCC1=CC(NCC2=CC=C(C3=CC=C(C(C)(C)C)C=C3)O2)=CC(C(=O)[O-])=C1	REAL300018348865	0	55	-1.0	-54.14	444.95	11.57	-42.57
COCC1=CC(NCC2=CC=CC(F)=C2N)=CC(C(=O)[O-])=C1	REAL300018348866	0	38	-1.0	-51.96	325.95	5.39	-46.57
COCC1=CC(NC2CC[N@H+](CC3=CC=CC=C3)C(C)C2)=CC(C(=O)[O-])=C1	REAL300018348867	0	55	0.0	-74.86	417.88	11.09	-63.77
COCC1=CC(NC2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)=CC(C(=O)[O-])=C1	REAL300018348867	1	55	0.0	-75.28	417.85	11.09	-64.19
CCC(C)CN(C)C1=CC=C(F)C=C1CNC1=CC(COC)=CC(C(=O)[O-])=C1	REAL300018348868	0	56	-1.0	-53.39	433.93	10.87	-42.52
CCCCCN(C)C1=CC=C(F)C=C1CNC1=CC(COC)=CC(C(=O)[O-])=C1	REAL300018348869	0	56	-1.0	-53.84	451.53	10.32	-43.52
COCC1=CC(NCC2=CC=C(C(F)F)C=C2)=CC(C(=O)[O-])=C1	REAL300018348870	0	39	-1.0	-53.74	340.79	8.23	-45.51
COCC1=CC(NCC2=CC3=CC(Cl)=CN=C3O2)=CC(C(=O)[O-])=C1	REAL300018348871	0	38	-1.0	-54.13	348.01	5.32	-48.81
COCC1=CC(NCC2=CC=CC3=C2CCC3)=CC(C(=O)[O-])=C1	REAL300018348872	0	43	-1.0	-53.59	353.49	9.22	-44.37
COCC1=CC(NCC2=CN(C)N=C2[N+](=O)[O-])=CC(C(=O)[O-])=C1	REAL300018348873	0	38	-1.0	-61.43	338.44	6.71	-54.72
COCC1=CC(NCC2=NC(Cl)=CS2)=CC(C(=O)[O-])=C1	REAL300018348874	0	32	-1.0	-53.00	310.36	4.91	-48.09
COCC1=CC(NCC2=CC(OC)=NS2)=CC(C(=O)[O-])=C1	REAL300018348875	0	36	-1.0	-51.75	325.91	3.28	-48.47
COCC1=CC(NCC2=CN=C3C=CC(Br)=CN23)=CC(C(=O)[O-])=C1	REAL300018348876	0	39	-1.0	-53.32	356.72	8.39	-44.93
COCC1=CC(NCC2=NC=CC3=CC=CC=C32)=CC(C(=O)[O-])=C1	REAL300018348877	0	41	-1.0	-56.16	346.32	7.65	-48.51
COCC1=CC(NCC2=C(Cl)C=CC=C2OC)=CC(C(=O)[O-])=C1	REAL300018348878	0	40	-1.0	-57.73	350.81	7.13	-50.60
COCC1=CC(NCC2=CN=C(C)N2C2=CC=CC=C2)=CC(C(=O)[O-])=C1	REAL300018348879	0	46	-1.0	-54.84	387.62	9.63	-45.21
CCN(C1=CC=CC=C1)C1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C=C1	REAL300018348880	0	54	-1.0	-53.75	443.43	12.13	-41.62
CCCN1N=C(C)C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)=C1C	REAL300018348881	0	48	-1.0	-54.92	393.80	7.75	-47.17
CCN(CC)C1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C=C1F	REAL300018348882	0	50	-1.0	-53.33	407.87	8.42	-44.91
CCOC1CC(NC2=CC(COC)=CC(C(=O)[O-])=C2)C12CCCC2	REAL300018348883	0	50	-1.0	-52.43	388.98	8.36	-44.07
COCC1=CC(NCC2=CC(OC)=C(OC)C=C2SC)=CC(C(=O)[O-])=C1	REAL300018348884	0	48	-1.0	-56.98	404.93	7.46	-49.52
COCC1=CC(NC2CCN(C3=CC=C(N(C)C)C=C3)CC2)=CC(C(=O)[O-])=C1	REAL300018348885	0	56	-1.0	-56.41	429.47	8.26	-48.15
COCC1=CC(NC(C)CCC2=CC=CC=C2[N+](=O)[O-])=CC(C(=O)[O-])=C1	REAL300018348886	0	47	-1.0	-57.10	385.90	10.17	-46.93
COCC1=CC(NC2CCCC23CCCC3)=CC(C(=O)[O-])=C1	REAL300018348887	0	46	-1.0	-56.49	346.54	9.06	-47.43
CCCC(CNC1=CC(COC)=CC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300018348888	0	48	-1.0	-54.76	386.97	10.15	-44.61
COCC1=CC(NC2CC(C)CC(C3=CC=CC=C3)C2)=CC(C(=O)[O-])=C1	REAL300018348889	0	52	-1.0	-54.22	403.19	11.30	-42.92
COCC1=CC(NCC2=CN=C(C3CC3)O2)=CC(C(=O)[O-])=C1	REAL300018348890	0	39	-1.0	-53.40	337.31	4.66	-48.74
COCC1=CC(NCC2=CC(F)=CC=C2OC(C)C)=CC(C(=O)[O-])=C1	REAL300018348891	0	46	-1.0	-55.17	383.20	8.32	-46.85
COCC1=CC(NCC2=NC3=CC=C(F)C=C3S2)=CC(C(=O)[O-])=C1	REAL300018348892	0	38	-1.0	-53.00	346.68	6.87	-46.13
COCC1=CC(NCC2=CC(F)=CC=C2OC(F)F)=CC(C(=O)[O-])=C1	REAL300018348893	0	40	-1.0	-54.01	353.18	7.04	-46.97
COCC1=CC(NCC2=CC3=CC=CC=C3C(OC)=C2)=CC(C(=O)[O-])=C1	REAL300018348894	0	46	-1.0	-54.56	383.07	8.97	-45.59
CCOC1=CN=CC(CNC2=CC(COC)=CC(C(=O)[O-])=C2)=C1	REAL300018348895	0	42	-1.0	-53.59	354.88	5.76	-47.83
CCOC1=CC(F)=CC(CNC2=CC(COC)=CC(C(=O)[O-])=C2)=C1	REAL300018348896	0	43	-1.0	-52.79	366.36	7.65	-45.14
COCC1=CC(NCC(C)C2=CC=C(OC)C=C2)=CC(C(=O)[O-])=C1	REAL300018348897	0	46	-1.0	-56.01	375.17	8.00	-48.01
COCC1=CC(NCC2=CC(C3CC3)=NN2C)=CC(C(=O)[O-])=C1	REAL300018348898	0	43	-1.0	-52.62	360.92	7.00	-45.62
COCC1=CC(NC2CC[N@@H+]3CCCC3C2)=CC(C(=O)[O-])=C1	REAL300018348899	0	46	0.0	-68.12	351.21	7.86	-60.26
COCC1=CC(NC2CC[N@H+]3CCCC3C2)=CC(C(=O)[O-])=C1	REAL300018348899	1	46	0.0	-71.83	348.05	8.06	-63.77
COCC1=CC(NC2CCC3(CCCCC3)CC2)=CC(C(=O)[O-])=C1	REAL300018348900	0	52	-1.0	-54.74	378.02	9.43	-45.31
COCC1=CC(NC(C)C(C)C2=CC=CC=C2)=CC(C(=O)[O-])=C1	REAL300018348901	0	45	-1.0	-55.35	363.10	9.26	-46.09
COCC1=CC(NC2CC3=C(C2)C2=CC=CC=C2N3)=CC(C(=O)[O-])=C1	REAL300018348902	0	44	-1.0	-55.86	362.77	8.60	-47.26
COCC1=CC(NC2C[N@H+](CC3=CC=CC=C3)CC2C)=CC(C(=O)[O-])=C1	REAL300018348903	0	52	0.0	-74.69	405.99	10.59	-64.10
COCC1=CC(NC2C[N@@H+](CC3=CC=CC=C3)CC2C)=CC(C(=O)[O-])=C1	REAL300018348903	1	52	0.0	-74.23	405.31	10.66	-63.57
COCC1=CC(NCC2=CC=CC3=C(OC)C=CC=C23)=CC(C(=O)[O-])=C1	REAL300018348904	0	46	-1.0	-54.74	379.80	8.82	-45.92
COCC1=CC(NCC2=CC=NN2CC2CC2)=CC(C(=O)[O-])=C1	REAL300018348905	0	43	-1.0	-51.82	362.68	7.35	-44.47
COCC1=CC(NC(C)CCC2=CC=CN=C2)=CC(C(=O)[O-])=C1	REAL300018348906	0	44	-1.0	-55.45	364.70	7.96	-47.49
COCC1=CC(NCC2=CC=CC(C(C)C)=C2)=CC(C(=O)[O-])=C1	REAL300018348907	0	45	-1.0	-52.96	368.82	9.28	-43.68
COCC1=CC(NCC2=CC=C(S(N)(=O)=O)O2)=CC(C(=O)[O-])=C1	REAL300018348908	0	38	-1.0	-58.45	345.96	0.50	-57.95
COCC1=CC(NC2CC=C(C3=CC=C(F)C=C3)CC2)=CC(C(=O)[O-])=C1	REAL300018348909	0	47	-1.0	-55.73	388.87	10.56	-45.17
COCC1=CC(NC2CCC3(CCOCC3)CC2)=CC(C(=O)[O-])=C1	REAL300018348910	0	50	-1.0	-55.20	369.62	7.09	-48.11
COCC1=CC(NCC2=CN=CC(OC)=C2C)=CC(C(=O)[O-])=C1	REAL300018348911	0	42	-1.0	-53.57	349.43	5.60	-47.97
COCC1=CC(NCC2=CC=CC(Cl)=C2N)=CC(C(=O)[O-])=C1	REAL300018348912	0	38	-1.0	-51.51	334.87	5.86	-45.65
COCC1=CC(NCCC2=CC=C(F)C=C2Cl)=CC(C(=O)[O-])=C1	REAL300018348913	0	39	-1.0	-55.64	350.25	8.62	-47.02
COCC1=CC(NCC2=CC3=CN=CC=C3O2)=CC(C(=O)[O-])=C1	REAL300018348914	0	38	-1.0	-53.68	331.20	6.14	-47.54
COCC1=CC(NCC2=CC=C(C(F)(F)F)S2)=CC(C(=O)[O-])=C1	REAL300018348915	0	36	-1.0	-51.43	339.46	7.65	-43.78
COCC1=CC(NCC2=CC3=C(C)C=CC=C3N2)=CC(C(=O)[O-])=C1	REAL300018348916	0	43	-1.0	-53.11	361.43	7.93	-45.18
CCOC1CCC(NC2=CC(COC)=CC(C(=O)[O-])=C2)CC1	REAL300018348917	0	46	-1.0	-53.43	359.32	7.21	-46.22
COCC1=CC(NCC2=CSC(C(F)(F)F)=C2)=CC(C(=O)[O-])=C1	REAL300018348918	0	36	-1.0	-51.87	339.21	7.49	-44.38
CCCOC1=CC=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)C(C)=C1	REAL300018348919	0	49	-1.0	-53.05	398.55	9.12	-43.93
COCC1=CC(NCC2=CC=C(OC)C(OC3CC3)=C2)=CC(C(=O)[O-])=C1	REAL300018348920	0	48	-1.0	-55.27	398.38	8.23	-47.04
COCC1=CC(NC2CCC3(CCCC3)CC2)=CC(C(=O)[O-])=C1	REAL300018348921	0	49	-1.0	-54.81	367.40	9.10	-45.71
COCC1=CC(NCC2=CC=C(C(F)F)N=C2)=CC(C(=O)[O-])=C1	REAL300018348922	0	38	-1.0	-52.40	338.01	6.44	-45.96
COCC1=CC(NC2CCC3=CC=CC=C3CC2)=CC(C(=O)[O-])=C1	REAL300018348923	0	46	-1.0	-54.75	361.13	9.50	-45.25
COCC1=CC(NCC2=NC=C(Br)S2)=CC(C(=O)[O-])=C1	REAL300018348924	0	32	-1.0	-51.08	315.08	5.22	-45.86
CCC1(C)CCC(NC2=CC(COC)=CC(C(=O)[O-])=C2)CC1	REAL300018348925	0	48	-1.0	-53.82	353.22	8.62	-45.20
COCC1=CC(NC2CCCC3=CC=CC=C3C2)=CC(C(=O)[O-])=C1	REAL300018348926	0	46	-1.0	-59.74	363.24	9.61	-50.13
COCC1=CC(NCC2=CN(C)N=C2C(F)F)=CC(C(=O)[O-])=C1	REAL300018348927	0	39	-1.0	-56.46	341.85	6.15	-50.31
COCC1=CC(NC(C)C2CCCCCC2)=CC(C(=O)[O-])=C1	REAL300018348928	0	48	-1.0	-53.94	357.82	8.86	-45.08
COCC1=CC(NC(C)C2=CC=C(C3=CC=CC=C3)C=N2)=CC(C(=O)[O-])=C1	REAL300018348929	0	48	-1.0	-54.23	395.42	9.92	-44.31
CCC1(CC)CCC(NC2=CC(COC)=CC(C(=O)[O-])=C2)CC1	REAL300018348930	0	51	-1.0	-54.87	372.06	8.81	-46.06
COCC1=CC(NCC2=CC=CC3=C2CCOC3)=CC(C(=O)[O-])=C1	REAL300018348931	0	44	-1.0	-53.77	358.44	7.27	-46.50
COCC1=CC(NCC2CC2C2=CC=C(F)C=C2)=CC(C(=O)[O-])=C1	REAL300018348932	0	43	-1.0	-54.04	364.05	9.56	-44.48
COCC1=CC(NC(C)CC2=COC3=CC=CC=C23)=CC(C(=O)[O-])=C1	REAL300018348933	0	45	-1.0	-58.73	372.30	9.33	-49.40
COCC1=CC(NCC2=CC=CC(S(N)(=O)=O)=C2)=CC(C(=O)[O-])=C1	REAL300018348934	0	41	-1.0	-59.43	362.77	2.31	-57.12
CCCN1N=CC=C1CNC1=CC(COC)=CC(C(=O)[O-])=C1	REAL300018348935	0	42	-1.0	-51.83	351.74	6.58	-45.25
COCC1=CC(NCC2=CC3=CC=C(C)C=C3N2)=CC(C(=O)[O-])=C1	REAL300018348936	0	43	-1.0	-53.15	361.85	7.94	-45.21
COCC1=CC(NCC2=C3CCCN3N=C2)=CC(C(=O)[O-])=C1	REAL300018348937	0	40	-1.0	-56.58	335.12	5.96	-50.62
COCC1=CC(NCC2=NN3CCCC3=C2)=CC(C(=O)[O-])=C1	REAL300018348938	0	40	-1.0	-58.39	335.13	5.86	-52.53
COCC1=CC(NCC2=NC=C(C(F)(F)F)S2)=CC(C(=O)[O-])=C1	REAL300018348939	0	35	-1.0	-50.93	334.24	5.66	-45.27
COCC1=CC(NCC2=CC=CC(F)=C2OC(F)F)=CC(C(=O)[O-])=C1	REAL300018348940	0	40	-1.0	-56.48	353.18	7.05	-49.43
COCC1=CC(NCC2=C(C)C=CC([N+](=O)[O-])=C2C)=CC(C(=O)[O-])=C1	REAL300018348941	0	44	-1.0	-54.39	365.27	8.90	-45.49
COCC1=CC(NC2CCCCC(C3=CC=CC=C3)C2)=CC(C(=O)[O-])=C1	REAL300018348942	0	52	-1.0	-56.05	398.32	10.82	-45.23
COCC1=CC(NCC2=CC3=CC=CN=C3O2)=CC(C(=O)[O-])=C1	REAL300018348943	0	38	-1.0	-57.54	331.25	4.82	-52.72
COCC1=CC(NCC2=CC=C(C3=CC(C)=CC(C)=C3)C=C2)=CC(C(=O)[O-])=C1	REAL300018348944	0	52	-1.0	-54.13	425.62	12.10	-42.03
COCC1=CC(NC2CCCC2C2=CC=C(Cl)C=C2)=CC(C(=O)[O-])=C1	REAL300018348945	0	46	-1.0	-52.71	380.03	10.66	-42.05
COCC1=CC(NCC2=CC=C(N3C=NC=N3)C(C)=C2)=CC(C(=O)[O-])=C1	REAL300018348946	0	45	-1.0	-56.76	377.54	10.81	-45.95
CCC1CCCC(NC2=CC(COC)=CC(C(=O)[O-])=C2)CC1	REAL300018348947	0	48	-1.0	-55.47	358.16	8.61	-46.86
COCC1=CC(NC2CCCC(C)(C)CC2)=CC(C(=O)[O-])=C1	REAL300018348948	0	48	-1.0	-54.71	357.50	8.31	-46.40
COCC1=CC(NC2CCCC(C(C)(C)C)CC2)=CC(C(=O)[O-])=C1	REAL300018348949	0	54	-1.0	-55.77	389.71	9.43	-46.34
COCC1=CC(NCC2=CC3=CC(F)=CC=C3O2)=CC(C(=O)[O-])=C1	REAL300018348950	0	39	-1.0	-52.54	342.89	7.94	-44.60
COCC1=CC(NCC2=CC=C(OCC(F)F)C=C2)=CC(C(=O)[O-])=C1	REAL300018348951	0	43	-1.0	-57.63	372.96	7.91	-49.72
COCC1=CC(NCC2=CC3=C(C=C2OC(F)F)OCO3)=CC(C(=O)[O-])=C1	REAL300018348952	0	43	-1.0	-55.78	372.84	5.64	-50.14
COCC1=CC(NCC2=CC=C(OC)C=C2Br)=CC(C(=O)[O-])=C1	REAL300018348953	0	40	-1.0	-54.03	356.54	7.15	-46.88
COCC1=CC=CC(CNC2=CC(COC)=CC(C(=O)[O-])=C2)=C1	REAL300018348954	0	43	-1.0	-54.80	363.66	7.08	-47.72
COCC1=CC(NCC2=CN(C3=CC=C(Cl)C=C3)N=C2C)=CC(C(=O)[O-])=C1	REAL300018348955	0	46	-1.0	-53.99	405.48	9.65	-44.34
COCC1=CC(NCC2=CSC(CN(C)C)=N2)=CC(C(=O)[O-])=C1	REAL300018348956	0	43	-1.0	-54.22	371.15	4.03	-50.19
COCC1=CC(NCC2=CC=C(SC3=CC=CC=C3)C=C2)=CC(C(=O)[O-])=C1	REAL300018348957	0	47	-1.0	-53.16	409.19	11.46	-41.70
COCC1=CC(NCC2=CC(C)=C(C)C=C2OC(F)F)=CC(C(=O)[O-])=C1	REAL300018348958	0	46	-1.0	-55.55	385.19	8.18	-47.37
CCC(CC1=CC=C(OC)C(OC)=C1)NC1=CC(COC)=CC(C(=O)[O-])=C1	REAL300018348959	0	53	-1.0	-63.38	427.23	9.09	-54.29
COCC1=CC(NCC2=CC(OC)=C(OC)C=C2C)=CC(C(=O)[O-])=C1	REAL300018348960	0	47	-1.0	-55.21	384.44	7.28	-47.93
COCC1=CC(NCC2=CC=CC=C2C2CC2)=CC(C(=O)[O-])=C1	REAL300018348961	0	43	-1.0	-53.67	353.98	9.41	-44.26
COCC1=CC(NCC2=CC(Cl)=CC(Cl)=C2[N+](=O)[O-])=CC(C(=O)[O-])=C1	REAL300018348962	0	38	-1.0	-55.32	370.67	9.21	-46.11
COCC1=CC(NCC2=CC(Br)=C(C)S2)=CC(C(=O)[O-])=C1	REAL300018348963	0	36	-1.0	-51.57	341.18	7.85	-43.72
COCC1=CC(NCCC2=CC=C(F)C=C2F)=CC(C(=O)[O-])=C1	REAL300018348964	0	39	-1.0	-56.31	341.96	8.25	-48.06
COCC1=CC(NCCC2=CC(C)=CC(C)=C2)=CC(C(=O)[O-])=C1	REAL300018348965	0	45	-1.0	-55.46	372.91	9.46	-46.00
COCC1=CC(NCC2=CNN=C2C2=CC=CC(Cl)=C2)=CC(C(=O)[O-])=C1	REAL300018348966	0	43	-1.0	-56.80	378.91	8.38	-48.42
COCC1=CC(NC2CCCCC2C2=CC=CC=C2Cl)=CC(C(=O)[O-])=C1	REAL300018348967	0	49	-1.0	-56.56	391.51	11.68	-44.88
COCC1=CC(NC(C)CC2=CC=C(OC)C(OC)=C2C)=CC(C(=O)[O-])=C1	REAL300018348968	0	53	-1.0	-59.84	422.13	8.66	-51.18
COCC1=CC(NCC2=CN(C3=CC=C(OC)C=C3)N=C2)=CC(C(=O)[O-])=C1	REAL300018348969	0	47	-1.0	-56.14	396.92	7.86	-48.28
COCC1=CC(NC(C)CCC2=CSC=C2)=CC(C(=O)[O-])=C1	REAL300018348970	0	42	-1.0	-54.18	359.85	8.67	-45.51
COCCC1=CC=C(OCC(C)NC2=CC(COC)=CC(C(=O)[O-])=C2)C=C1	REAL300018348971	0	53	-1.0	-53.51	432.52	8.28	-45.23
CCC(CC1=CC=C(Br)C=C1)NC1=CC(COC)=CC(C(=O)[O-])=C1	REAL300018348972	0	45	-1.0	-56.61	379.28	9.94	-46.67
COCC1=CC(NCC2=CN(C3=CC=CC=C3Cl)N=C2C)=CC(C(=O)[O-])=C1	REAL300018348973	0	46	-1.0	-56.86	400.86	9.82	-47.04
COCC1=CC(NCC2=CC=C(N(C)CC3=CC=CS3)C=C2)=CC(C(=O)[O-])=C1	REAL300018348974	0	51	-1.0	-55.28	430.48	10.77	-44.51
COCC1=CC(NCC2=C(F)C=NC=C2Br)=CC(C(=O)[O-])=C1	REAL300018348975	0	35	-1.0	-52.88	327.29	6.12	-46.76
COCC1=CC(NC2CCCC(C3=CC=C(Cl)C=C3)C2)=CC(C(=O)[O-])=C1	REAL300018348976	0	49	-1.0	-54.63	403.49	10.92	-43.71
COCC1=CC(NC2CCCC2C2=CC=C(C(F)(F)F)C=C2)=CC(C(=O)[O-])=C1	REAL300018348977	0	49	-1.0	-53.02	402.04	11.15	-41.87
COCC1=CC(NCC2=CNN=C2C2=CSC=C2)=CC(C(=O)[O-])=C1	REAL300018348978	0	40	-1.0	-55.66	353.40	6.80	-48.86
COCC1=CC(NCC2=CC(C3=CC=CC=N3)=NN2)=CC(C(=O)[O-])=C1	REAL300018348979	0	42	-1.0	-55.93	364.78	5.59	-50.34
COCC1=CC(NC(C)CC2=CN(C)N=C2)=CC(C(=O)[O-])=C1	REAL300018348980	0	42	-1.0	-61.31	351.52	6.69	-54.62
COCC1=CC(NCC2=CN=C3C(=C2)C=NN3C)=CC(C(=O)[O-])=C1	REAL300018348981	0	41	-1.0	-55.65	352.90	6.49	-49.16
COCC1=CC(NC(C)CCC2=CC=C(F)C=C2F)=CC(C(=O)[O-])=C1	REAL300018348982	0	45	-1.0	-57.10	381.73	9.84	-47.26
COCC1=CC(NCC2=C(Cl)C=CC=C2SC(C)C)=CC(C(=O)[O-])=C1	REAL300018348983	0	46	-1.0	-57.40	397.69	10.05	-47.35
COCC1=CC(NCC2=CC=C(Br)C=C2SC)=CC(C(=O)[O-])=C1	REAL300018348984	0	40	-1.0	-53.34	367.55	8.86	-44.48
COCC1=CC(NCC(C)(C)C[N@H+](C)CC2=CC=CC=C2)=CC(C(=O)[O-])=C1	REAL300018348985	0	57	0.0	-73.79	426.81	11.25	-62.54
COCC1=CC(NCC(C)(C)C[N@@H+](C)CC2=CC=CC=C2)=CC(C(=O)[O-])=C1	REAL300018348985	1	57	0.0	-73.56	429.78	11.37	-62.19
CCC(CC1=CC=C(C(F)(F)F)C=C1)NC1=CC(COC)=CC(C(=O)[O-])=C1	REAL300018348986	0	48	-1.0	-57.39	396.61	10.33	-47.06
COCC1=CC(NC(COC)CC2CCOCC2)=CC(C(=O)[O-])=C1	REAL300018348987	0	50	-1.0	-52.74	388.42	6.46	-46.28
COCC1=CC(NCCCC2=CN(C)N=C2)=CC(C(=O)[O-])=C1	REAL300018348988	0	42	-1.0	-56.93	354.41	6.70	-50.23
COCC1=CC(NC2CCCC2C2=CC=CC=C2Cl)=CC(C(=O)[O-])=C1	REAL300018348989	0	46	-1.0	-60.68	377.94	10.74	-49.94
COCC1=CC(NCC2=CN=C(N3CCN(C)CC3)N=C2)=CC(C(=O)[O-])=C1	REAL300018348990	0	51	-1.0	-53.58	411.97	5.64	-47.94
COCC1=CC(NCC2=CN=C(N3CC[NH+](C)CC3)N=C2)=CC(C(=O)[O-])=C1	REAL300018348990	1	52	0.0	-80.29	414.86	8.01	-72.28
COCC1=CC(NC2CC=C(C3=CC=C(Cl)C=C3)CC2)=CC(C(=O)[O-])=C1	REAL300018348991	0	47	-1.0	-55.25	399.19	11.01	-44.24
COCC1=CC(NCC2=C(C3CC3)N(C3=CC=CC=C3)N=N2)=CC(C(=O)[O-])=C1	REAL300018348992	0	49	-1.0	-57.53	401.50	9.18	-48.35
COCC1=CC(NCC2=NC3=CC(C(F)(F)F)=CC=C3N2C)=CC(C(=O)[O-])=C1	REAL300018348993	0	45	-1.0	-55.47	394.44	8.70	-46.77
COCC1=CC(NC2CCCC2C2=CC=CC(C(F)(F)F)=C2)=CC(C(=O)[O-])=C1	REAL300018348994	0	49	-1.0	-62.97	403.11	11.30	-51.67
COCC1=CC(NCC2=NC3=C(CC(C)CC3)S2)=CC(C(=O)[O-])=C1	REAL300018348995	0	45	-1.0	-54.12	377.94	7.71	-46.41
CCC1=CN=C(CNC2=CC(COC)=CC(C(=O)[O-])=C2)S1	REAL300018348996	0	38	-1.0	-53.37	336.78	6.07	-47.30
COCC1=CC(NCC2=CC=CC=C2N2CCCCC2)=CC(C(=O)[O-])=C1	REAL300018348997	0	51	-1.0	-55.08	404.61	9.24	-45.84
COCC1=CC(NC2CCC3COCCC3C2)=CC(C(=O)[O-])=C1	REAL300018348998	0	47	-1.0	-54.03	357.77	7.18	-46.85
COCC1=CC(NC2CC3(C2)COC(C)(C)C3)=CC(C(=O)[O-])=C1	REAL300018348999	0	47	-1.0	-54.89	372.10	7.04	-47.85
COCC1=CC(NC2CC3(C2)COC(C)C3)=CC(C(=O)[O-])=C1	REAL300018349000	0	44	-1.0	-56.29	351.75	6.38	-49.91
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C)C(F)=C2)C(=O)[O-])=C1	REAL300018351488	0	40	0.0	-32.12	331.62	8.94	-23.18
COC1=CC=CC([C@H]([NH2+]C2CC(C)(C)CC(C)(C)C2)C(=O)[O-])=C1	REAL300018351490	0	52	0.0	-33.20	374.13	9.51	-23.69
COC1=CC=CC([C@H]([NH2+]C2CCC3=CC(Br)=CC=C3C2)C(=O)[O-])=C1	REAL300018351491	0	44	0.0	-36.65	363.08	10.37	-26.28
COC1=CC=CC([C@H]([NH2+]C(C)CCC2=CNC3=CC=CC=C23)C(=O)[O-])=C1	REAL300018351492	0	50	0.0	-35.77	389.02	10.32	-25.45
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OC)C(OC)=C2Cl)C(=O)[O-])=C1	REAL300018351493	0	45	0.0	-30.21	379.53	8.01	-22.20
COC1=CC=CC([C@H](NCC2=CC=C(OC)C(OC)=C2Cl)C(=O)[O-])=C1	REAL300018351493	1	44	-1.0	-51.65	379.43	6.98	-44.67
COC1=CC=CC([C@H](NCC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])=C1	REAL300018351494	0	43	-1.0	-51.95	371.99	9.81	-42.14
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])=C1	REAL300018351494	1	44	0.0	-33.25	372.27	10.85	-22.40
COC1=CC=CC([C@H](NCC2=CC3=CC=CC=C3S2)C(=O)[O-])=C1	REAL300018351495	0	39	-1.0	-54.66	343.34	8.73	-45.93
COC1=CC=CC([C@H]([NH2+]CC2=CC3=CC=CC=C3S2)C(=O)[O-])=C1	REAL300018351495	1	40	0.0	-34.23	340.96	9.73	-24.50
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OC(C)C)C=C2)C(=O)[O-])=C1	REAL300018351496	0	47	0.0	-33.19	372.26	9.02	-24.17
CCCCCCCOC1=CC=C(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=C1	REAL300018351497	0	59	0.0	-32.30	461.83	12.32	-19.98
COC1=CC=CC([C@H]([NH2+]CC(C)CC2=CC=C(C(C)(C)C)C=C2)C(=O)[O-])=C1	REAL300018351498	0	58	0.0	-33.05	437.82	12.58	-20.47
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(F)C(C)=C2)C(=O)[O-])=C1	REAL300018351499	0	40	0.0	-34.02	331.62	8.93	-25.09
COC1=CC=CC([C@H]([NH2+]CC2=C3NC=CC3=CC=C2)C(=O)[O-])=C1	REAL300018351500	0	41	0.0	-32.31	336.25	8.23	-24.08
COC1=CC=CC([C@H](NCC2=CSC([N+](=O)[O-])=C2)C(=O)[O-])=C1	REAL300018351501	0	35	-1.0	-44.69	324.56	6.92	-37.77
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(CC(C)C)C=C2)C(=O)[O-])=C1	REAL300018351502	0	49	0.0	-31.69	386.07	10.92	-20.77
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(C3=CC=C(C)C=C3)=C2)C(=O)[O-])=C1	REAL300018351503	0	50	0.0	-34.20	400.52	12.31	-21.89
COC1=CC=CC([C@H]([NH2+]CC2=CC(OC)=CC=C2Br)C(=O)[O-])=C1	REAL300018351504	0	41	0.0	-29.73	344.15	7.94	-21.79
COC1=CC=CC([C@H](NCC2=CC(OC)=CC=C2Br)C(=O)[O-])=C1	REAL300018351504	1	40	-1.0	-52.00	352.27	7.02	-44.98
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OC)C([N+](=O)[O-])=C2)C(=O)[O-])=C1	REAL300018351505	0	43	0.0	-38.89	358.50	8.91	-29.98
COC1=CC=CC([C@H](NCC2=CC=C(OC)C([N+](=O)[O-])=C2)C(=O)[O-])=C1	REAL300018351505	1	42	-1.0	-55.43	359.90	7.89	-47.54
COC1=CC=CC([C@H]([NH2+]CC2=CC(Cl)=CC(Cl)=C2)C(=O)[O-])=C1	REAL300018351506	0	37	0.0	-32.69	336.42	9.18	-23.51
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(C3=CC=CC=C3C)=C2)C(=O)[O-])=C1	REAL300018351507	0	50	0.0	-34.45	401.01	12.31	-22.14
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(OC(F)F)=C2)C(=O)[O-])=C1	REAL300018351508	0	41	0.0	-34.38	344.16	7.81	-26.57
CCOC1=CC=C(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=C1OCC	REAL300018351509	0	51	0.0	-35.84	406.03	9.24	-26.60
COC1=CC=CC([C@H]([NH2+]C2CCC(C(C)C)CC2)C(=O)[O-])=C1	REAL300018351510	0	49	0.0	-29.63	352.51	9.52	-20.11
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)C(=O)[O-])=C1	REAL300018351511	0	40	0.0	-37.99	354.87	9.58	-28.41
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(F)C=C2Br)C(=O)[O-])=C1	REAL300018351512	0	37	0.0	-27.25	325.65	8.78	-18.47
COC1=CC=CC([C@H](NCC2=CC=C(F)C=C2Br)C(=O)[O-])=C1	REAL300018351512	1	36	-1.0	-47.70	327.52	7.81	-39.89
COC1=CC=CC([C@H]([NH2+]CC2=CC=C3OC(F)(F)OC3=C2)C(=O)[O-])=C1	REAL300018351513	0	40	0.0	-39.62	344.50	7.33	-32.29
COC1=CC=CC([C@H]([NH2+]CC2=CC=NC3=CC=CC=C23)C(=O)[O-])=C1	REAL300018351514	0	42	0.0	-33.69	341.33	8.48	-25.21
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(OC(F)(F)F)=C2)C(=O)[O-])=C1	REAL300018351515	0	41	0.0	-32.08	348.98	7.97	-24.11
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(S(C)(=O)=O)C=C2)C(=O)[O-])=C1	REAL300018351516	0	43	0.0	-40.43	363.68	5.70	-34.73
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C3=CC=CC=C3OC)C=C2)C(=O)[O-])=C1	REAL300018351517	0	51	0.0	-35.11	413.13	11.30	-23.81
COC1=CC=CC([C@H]([NH2+]C(C)CCOCC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018351518	0	50	0.0	-33.29	395.60	9.61	-23.68
COC1=CC=CC([C@H]([NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)C(=O)[O-])=C1	REAL300018351519	0	44	0.0	-35.50	363.71	10.43	-25.07
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)C(=O)[O-])=C1	REAL300018351520	0	47	0.0	-33.86	393.92	12.11	-21.75
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)C(=O)[O-])=C1	REAL300018351521	0	47	0.0	-34.34	395.84	12.16	-22.18
CCC1=CC=C(CN[C@H](C(=O)[O-])C2=CC=CC(OC)=C2)S1	REAL300018351522	0	39	-1.0	-52.95	339.52	7.87	-45.08
CCC1=CC=C(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)S1	REAL300018351522	1	40	0.0	-31.83	336.56	8.86	-22.97
COC1=CC=CC([C@H](NCC2=NC3=CC=CC=C3N2C)C(=O)[O-])=C1	REAL300018351523	0	42	-1.0	-56.10	350.93	7.48	-48.62
COC1=CC=CC([C@H]([NH2+]CC2=CC=C3OCCC3=C2)C(=O)[O-])=C1	REAL300018351524	0	42	0.0	-33.59	338.85	8.00	-25.59
COC1=CC=CC([C@H]([NH2+]CC2=CSC(Br)=C2)C(=O)[O-])=C1	REAL300018351525	0	34	0.0	-33.64	314.62	7.85	-25.79
COC1=CC=CC([C@H](NCC2=CSC(Br)=C2)C(=O)[O-])=C1	REAL300018351525	1	33	-1.0	-46.72	316.19	6.79	-39.93
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(N3CCCC3)N=C2)C(=O)[O-])=C1	REAL300018351526	0	48	0.0	-35.35	378.83	8.14	-27.21
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(NS(C)(=O)=O)=C2)C(=O)[O-])=C1	REAL300018351527	0	45	0.0	-43.78	382.16	4.86	-38.92
COC1=CC=CC([C@H]([NH2+]CC2=C3C=CNC3=CC=C2)C(=O)[O-])=C1	REAL300018351528	0	41	0.0	-31.14	334.75	8.22	-22.92
COC1=CC=CC([C@H]([NH2+]CC2=CC=C3C=CNC3=C2)C(=O)[O-])=C1	REAL300018351529	0	41	0.0	-34.19	334.32	8.20	-25.99
COC1=CC=CC([C@H]([NH2+]C(C)CC2=CC=CS2)C(=O)[O-])=C1	REAL300018351530	0	40	0.0	-31.13	329.84	8.65	-22.48
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC3=C2OC(F)(F)O3)C(=O)[O-])=C1	REAL300018351531	0	40	0.0	-30.53	344.43	7.32	-23.21
COC1=CC=CC([C@H](NCC2=CC=CC3=C2OC(F)(F)O3)C(=O)[O-])=C1	REAL300018351531	1	39	-1.0	-50.90	344.20	6.30	-44.60
COC1=CC=CC([C@H]([NH2+]CC2=CC=C3OC(C)(C)CCC3=C2)C(=O)[O-])=C1	REAL300018351532	0	51	0.0	-32.41	393.56	9.99	-22.42
COC1=CC=CC([C@H]([NH2+]C(C)CC(C)(C)C2=CC=CC=C2)C(=O)[O-])=C1	REAL300018351533	0	52	0.0	-32.76	381.00	11.12	-21.64
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(C3=CC=CN=C3)=C2)C(=O)[O-])=C1	REAL300018351534	0	46	0.0	-34.64	374.13	9.87	-24.77
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)C(=O)[O-])=C1	REAL300018351535	0	46	0.0	-35.05	372.40	9.83	-25.22
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COC1=CC=CC([C@H]([NH2+]C2CCN(CC3=CC=C(Cl)C=C3)CC2)C(=O)[O-])=C1	REAL300018351539	0	52	0.0	-33.62	412.25	9.25	-24.37
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COC1=CC=CC([C@H]([NH2+]C2CCN(CC3=CC=CC=N3)CC2)C(=O)[O-])=C1	REAL300018351541	0	51	0.0	-35.46	390.74	7.12	-28.34
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COC1=CC=CC([C@H]([NH2+]CC2=CN(C(C)(C)C)N=C2)C(=O)[O-])=C1	REAL300018351544	0	46	0.0	-32.33	365.72	7.99	-24.34
COC1=CC=CC([C@H](NCC2=CN(C(C)(C)C)N=C2)C(=O)[O-])=C1	REAL300018351544	1	45	-1.0	-51.96	367.38	7.01	-44.95
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COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OC)C(Cl)=C2)C(=O)[O-])=C1	REAL300018351554	0	41	0.0	-33.04	348.51	8.02	-25.02
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COC1=CC=CC([C@H]([NH2+]CC2=CC=C(Br)C=N2)C(=O)[O-])=C1	REAL300018351559	0	36	0.0	-36.09	319.86	6.97	-29.12
COC1=CC=CC([C@H](NCC2=CC=C(Br)C=N2)C(=O)[O-])=C1	REAL300018351559	1	35	-1.0	-50.30	319.74	5.89	-44.41
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COC1=CC=CC([C@H]([NH2+]CC2=CC=CC3=NC=CC=C23)C(=O)[O-])=C1	REAL300018351561	0	42	0.0	-33.42	339.04	8.42	-25.00
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COC1=CC=CC([C@H]([NH2+]C2CC(C3=CC=CC(Br)=C3)C2)C(=O)[O-])=C1	REAL300018351566	0	44	0.0	-35.13	365.29	10.42	-24.71
COC1=CC=CC([C@H]([NH2+]C2CC(C3=CC=CC=C3Cl)C2)C(=O)[O-])=C1	REAL300018351567	0	44	0.0	-31.71	359.86	10.34	-21.37
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COC1=CC=CC([C@H](NCC2=CN=C(C3=CC=CC=C3)N=C2)C(=O)[O-])=C1	REAL300018351568	1	44	-1.0	-48.31	372.61	8.40	-39.91
COC1=CC=CC([C@H]([NH2+]CC2=CN=C(N3CCOCC3)N=C2)C(=O)[O-])=C1	REAL300018351569	0	48	0.0	-36.80	381.11	6.55	-30.25
COC1=CC=CC([C@H](NCC2=CN=C(N3CCOCC3)N=C2)C(=O)[O-])=C1	REAL300018351569	1	47	-1.0	-47.99	382.66	5.50	-42.49
CCCOC1=CC=CC(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)=C1	REAL300018351570	0	47	0.0	-30.90	375.83	9.20	-21.70
C#CCCOC1=CC=C(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=C1	REAL300018351571	0	46	0.0	-33.63	381.62	9.72	-23.91
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COC1=CC=CC([C@H]([NH2+]CC2=CC3=C(C)NN=C3N=C2)C(=O)[O-])=C1	REAL300018351574	0	42	0.0	-45.15	346.63	6.72	-38.43
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COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(OC(C)C)=C2)C(=O)[O-])=C1	REAL300018351579	0	47	0.0	-31.43	374.19	9.08	-22.35
COC1=CC=CC([C@H](NCC2=CSC(C3=CC=C(C)C=C3)=N2)C(=O)[O-])=C1	REAL300018351580	0	45	-1.0	-55.84	390.77	8.58	-47.26
COC1=CC=CC([C@H](NCC2=CSC(C(C)C)=N2)C(=O)[O-])=C1	REAL300018351581	0	41	-1.0	-57.49	352.41	6.23	-51.26
COC1=CC=CC([C@H](NCC2=CSC(C3CC3)=N2)C(=O)[O-])=C1	REAL300018351582	0	39	-1.0	-54.12	339.90	6.34	-47.78
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(OCC3=CC=CC=C3F)=C2)C(=O)[O-])=C1	REAL300018351583	0	51	0.0	-32.86	417.95	11.62	-21.24
COC1=CC=CC([C@H](NCC2=CSC(COC3=CC=CC=C3)=N2)C(=O)[O-])=C1	REAL300018351584	0	46	-1.0	-61.05	402.38	7.51	-53.54
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COC1=CC=CC([C@H]([NH2+]C(C)CCC2=CC=CC(F)=C2)C(=O)[O-])=C1	REAL300018351586	0	46	0.0	-36.23	366.24	10.35	-25.88
COC1=CC=CC([C@H]([NH2+]C(C)CCC2=CC=CC(C)=C2)C(=O)[O-])=C1	REAL300018351587	0	49	0.0	-33.26	381.23	10.95	-22.31
COC1=CC=CC([C@H]([NH2+]C(C)CCC2=CC=CC(C(F)(F)F)=C2)C(=O)[O-])=C1	REAL300018351588	0	49	0.0	-37.32	400.45	11.33	-25.99
COC1=CC=CC([C@H]([NH2+]C(C)CCC2=CC=C(C)C=C2)C(=O)[O-])=C1	REAL300018351589	0	49	0.0	-34.01	378.51	10.94	-23.07
COC1=CC=CC([C@H]([NH2+]C2CCN(C(C)C3=CC=CC=C3)C2)C(=O)[O-])=C1	REAL300018351590	0	52	0.0	-30.98	400.60	8.91	-22.07
COC1=CC=CC([C@H](NC2CC[NH+](CC3CC3)CC2)C(=O)[O-])=C1	REAL300018351591	0	49	0.0	-57.09	372.93	8.72	-48.37
COC1=CC=CC([C@H]([NH2+]C2CC[NH+](CC3CC3)CC2)C(=O)[O-])=C1	REAL300018351591	1	50	1.0	-80.34	372.65	9.59	-70.75
COC1=CC=CC([C@H](NCC2=CSC(COC3=CC=C(C)C=C3)=N2)C(=O)[O-])=C1	REAL300018351592	0	49	-1.0	-60.47	422.48	8.18	-52.29
COC1=CC=CC([C@H]([NH2+]C(C)CCC2=CC=C(OCC=C(C)C)C=C2)C(=O)[O-])=C1	REAL300018351593	0	60	0.0	-36.58	460.23	12.50	-24.08
COC1=CC=CC([C@H](NCC2=CSC(C(C)(C)C)=N2)C(=O)[O-])=C1	REAL300018351594	0	44	-1.0	-57.80	371.32	6.74	-51.06
COC1=CC=CC([C@H](NCC2=CSC(C3=CSC=C3)=N2)C(=O)[O-])=C1	REAL300018351595	0	39	-1.0	-58.72	361.81	6.90	-51.82
COC1=CC=CC([C@H](NCC2=CC=C(C3=CC=CC(F)=C3)S2)C(=O)[O-])=C1	REAL300018351596	0	43	-1.0	-52.08	377.71	9.96	-42.12
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C3=CC=CC(F)=C3)S2)C(=O)[O-])=C1	REAL300018351596	1	44	0.0	-37.03	379.16	11.08	-25.95
COC1=CC=CC([C@H]([NH2+]C2CCN(C3=CC=C(F)C=C3F)CC2)C(=O)[O-])=C1	REAL300018351597	0	49	0.0	-36.67	379.90	8.52	-28.15
COC1=CC=CC([C@H]([NH2+]CC2=CC3=NC=CN=C3C=C2)C(=O)[O-])=C1	REAL300018351598	0	41	0.0	-38.70	339.02	6.58	-32.12
COC1=CC=CC([C@H](NCC2=CN3C=C(Cl)C=CC3=N2)C(=O)[O-])=C1	REAL300018351599	0	39	-1.0	-60.11	348.34	8.21	-51.90
COC1=CC=CC([C@H]([NH2+]CC2=CN3C=C(Cl)C=CC3=N2)C(=O)[O-])=C1	REAL300018351599	1	40	0.0	-38.13	348.60	9.24	-28.89
COC1=CC=CC([C@H](NCC2=CN=C(C(C)(C)C)S2)C(=O)[O-])=C1	REAL300018351600	0	44	-1.0	-47.85	370.31	6.90	-40.95
COC1=CC=CC([C@H](NC2CC[NH+](CC(C)C)CC2)C(=O)[O-])=C1	REAL300018351601	0	51	0.0	-56.97	380.76	8.58	-48.39
COC1=CC=CC([C@H]([NH2+]C2CC[NH+](CC(C)C)CC2)C(=O)[O-])=C1	REAL300018351601	1	52	1.0	-75.36	377.83	9.48	-65.88
COC1=CC=CC([C@H](NCC2=C(C)SC(C)=C2)C(=O)[O-])=C1	REAL300018351602	0	39	-1.0	-52.05	334.86	7.73	-44.32
COC1=CC=CC([C@H]([NH2+]CC2=C(C)SC(C)=C2)C(=O)[O-])=C1	REAL300018351602	1	40	0.0	-31.28	334.90	8.75	-22.53
COC1=CC=CC([C@H](NCC2=CC=C(C3=CC=C(C)C=C3)S2)C(=O)[O-])=C1	REAL300018351603	0	46	-1.0	-50.89	393.61	10.61	-40.28
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C3=CC=C(C)C=C3)S2)C(=O)[O-])=C1	REAL300018351603	1	47	0.0	-34.45	394.13	11.69	-22.76
COC1=CC=CC([C@H]([NH2+]CC2=CC(Cl)=CC(Cl)=C2OC)C(=O)[O-])=C1	REAL300018351604	0	41	0.0	-29.09	367.21	8.66	-20.43
COC1=CC=CC([C@H](NCC2=CC(Cl)=CC(Cl)=C2OC)C(=O)[O-])=C1	REAL300018351604	1	40	-1.0	-48.81	367.16	7.62	-41.19
C#CCOC1=CC=C(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=C1	REAL300018351605	0	43	0.0	-34.43	360.12	8.95	-25.48
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COC1=CC=CC([C@H]([NH2+]C2CC[NH+](C(C)(C)C)CC2)C(=O)[O-])=C1	REAL300018351609	1	52	1.0	-72.72	369.50	8.85	-63.87
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(SC)C(OC)=C2)C(=O)[O-])=C1	REAL300018351610	0	45	0.0	-34.43	371.89	8.52	-25.91
CCC(C)OC1=CC(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)=CC=C1OC	REAL300018351611	0	54	0.0	-34.79	424.18	9.76	-25.03
C=C(C)COC1=CC(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)=CC=C1OC	REAL300018351612	0	52	0.0	-36.14	417.82	9.71	-26.43
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OC)C(OCCC(C)C)=C2)C(=O)[O-])=C1	REAL300018351613	0	57	0.0	-35.16	444.15	10.39	-24.77
COC1=CC=CC([C@H]([NH2+]C2CCN(CCN3CCOCC3)CC2)C(=O)[O-])=C1	REAL300018351614	0	58	0.0	-34.41	424.44	4.13	-30.28
CCOCC1=CC(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)=CC=C1OC	REAL300018351615	0	51	0.0	-34.91	406.57	8.38	-26.53
COC1=CC=CC([C@H](NCC2=CC(C3=CC=CC=C3)=NN2)C(=O)[O-])=C1	REAL300018351616	0	43	-1.0	-47.74	362.85	7.05	-40.69
CCCC(CC1=CC=CC=C1)[NH2+][C@H](C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018351617	0	49	0.0	-35.70	379.14	10.95	-24.75
COC1=CC=CC([C@H](NCC2=CN(C3=CC=CC=C3)N=N2)C(=O)[O-])=C1	REAL300018351618	0	42	-1.0	-57.85	356.36	6.94	-50.91
COC1=CC=CC([C@H](NCC2=NC(C3=CC=CC=C3)=CS2)C(=O)[O-])=C1	REAL300018351619	0	42	-1.0	-51.43	367.72	7.96	-43.47
COC1=CC=CC([C@H]([NH2+]C(C)CCC2=CC=C(C(F)(F)F)C=C2)C(=O)[O-])=C1	REAL300018351620	0	49	0.0	-35.62	398.57	11.27	-24.35
C=CCOC1=CC=C(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=C1Cl	REAL300018351621	0	45	0.0	-36.55	383.27	9.53	-27.02
COC1=CC=CC([C@H](NCC2=CN=C(C3=CC=CC=C3)S2)C(=O)[O-])=C1	REAL300018351622	0	42	-1.0	-52.60	369.68	8.22	-44.38
COC1=CC=CC([C@H]([NH2+]CC2=CC(OC)=CC3=C2OC(C)C3)C(=O)[O-])=C1	REAL300018351623	0	49	0.0	-28.57	389.40	8.04	-20.53
COC1=CC=CC([C@H](NCC2=CC(OC)=CC3=C2OC(C)C3)C(=O)[O-])=C1	REAL300018351623	1	48	-1.0	-56.28	392.38	7.05	-49.23
COC1=CC=CC([C@H](NCC2=NN(C)C3=CC=CC=C23)C(=O)[O-])=C1	REAL300018351624	0	42	-1.0	-58.88	354.57	7.11	-51.77
COC1=CC=CC([C@H]([NH2+]CC2=C3C=CC=CC3=NN2)C(=O)[O-])=C1	REAL300018351625	0	40	0.0	-35.78	331.77	6.84	-28.94
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(N(C)C)C(F)=C2)C(=O)[O-])=C1	REAL300018351626	0	45	0.0	-33.05	364.05	7.72	-25.33
COC1=CC=CC([C@H](NCC2=NC=CN2CC(F)(F)F)C(=O)[O-])=C1	REAL300018351627	0	39	-1.0	-55.00	341.72	6.62	-48.38
COC1=CC=CC([C@H]([NH2+]C2CC[NH+](C3CCCCC3C)CC2)C(=O)[O-])=C1	REAL300018351628	0	59	1.0	-75.44	408.33	10.92	-64.52
COC1=CC=CC([C@H](NC2CC[NH+](C3CCCCC3C)CC2)C(=O)[O-])=C1	REAL300018351628	1	58	0.0	-50.06	403.89	9.79	-40.27
COC1=CC=CC([C@H]([NH2+]C(CC2=CC=CC(Cl)=C2)CC(C)C)C(=O)[O-])=C1	REAL300018351629	0	52	0.0	-33.84	411.44	11.93	-21.91
COC1=CC=CC([C@H](NCC2=CSC(C3=CC=C4OCOC4=C3)=N2)C(=O)[O-])=C1	REAL300018351630	0	45	-1.0	-57.91	396.82	6.64	-51.27
COC1=CC=CC([C@H]([NH2+]CC2=CC=C3OC(C)(C)CC3=C2)C(=O)[O-])=C1	REAL300018351631	0	48	0.0	-33.86	380.38	9.42	-24.44
COC1=CC=CC([C@H](NCC2=COC(C3=CC=CC=C3)=N2)C(=O)[O-])=C1	REAL300018351632	0	42	-1.0	-60.66	361.28	5.63	-55.03
COC1=CC=CC([C@H](NCC2=CSC(C3=CC=CS3)=N2)C(=O)[O-])=C1	REAL300018351633	0	39	-1.0	-59.88	361.10	7.02	-52.86
COC1=CC=CC([C@H]([NH2+]C(C)CC2=CSC=C2)C(=O)[O-])=C1	REAL300018351634	0	40	0.0	-30.63	325.43	8.45	-22.18
COC1=CC=CC([C@H]([NH2+]CC2=CC(OC)=CC(C(F)(F)F)=C2)C(=O)[O-])=C1	REAL300018351635	0	44	0.0	-34.93	373.44	8.54	-26.39
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(Br)C=C2Cl)C(=O)[O-])=C1	REAL300018351636	0	37	0.0	-27.40	336.96	9.23	-18.17
COC1=CC=CC([C@H](NCC2=CC=C(Br)C=C2Cl)C(=O)[O-])=C1	REAL300018351636	1	36	-1.0	-48.63	340.13	8.24	-40.39
COC1=CC=CC([C@H]([NH2+]C(C)CSC(C)(C)C)C(=O)[O-])=C1	REAL300018351637	0	46	0.0	-33.27	360.65	8.98	-24.29
COC1=CC=CC([C@H](NCC2=CN=C(N(C)C)N2C)C(=O)[O-])=C1	REAL300018351638	0	44	-1.0	-50.22	364.60	6.24	-43.98
COC1=CC=CC([C@H](NCC2=NC(C3=CC=CC=C3)=CN2)C(=O)[O-])=C1	REAL300018351639	0	43	-1.0	-62.01	363.54	7.51	-54.50
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OCC(C)C)C=C2)C(=O)[O-])=C1	REAL300018351640	0	50	0.0	-32.77	397.88	9.95	-22.82
COCCOC1=CC=C(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=C1	REAL300018351641	0	48	0.0	-35.16	389.90	7.73	-27.43
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+][C@H](C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018351642	0	46	0.0	-27.93	375.37	10.74	-17.19
COC1=CC=CC([C@H]([NH2+]CC2CCCC(C)(C)C2)C(=O)[O-])=C1	REAL300018351643	0	49	0.0	-32.10	358.56	9.41	-22.69
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OC(F)F)C(Cl)=C2)C(=O)[O-])=C1	REAL300018351644	0	41	0.0	-36.50	360.19	8.35	-28.15
COC1=CC=CC([C@H](NCC2=CSC(C3=CC=CC([N+](=O)[O-])=C3)=N2)C(=O)[O-])=C1	REAL300018351645	0	44	-1.0	-55.18	397.67	8.65	-46.53
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(N(C)C)C=C2C)C(=O)[O-])=C1	REAL300018351646	0	48	0.0	-30.41	368.86	9.15	-21.26
COC1=CC=CC([C@H]([NH2+]CC2=CC=C3CCCC3=C2)C(=O)[O-])=C1	REAL300018351647	0	44	0.0	-32.24	350.42	10.14	-22.10
COC1=CC=CC([C@H]([NH2+]C(C)CC2=CC=CC=C2C)C(=O)[O-])=C1	REAL300018351648	0	46	0.0	-30.18	351.23	9.93	-20.25
COC1=CC=CC([C@H]([NH2+]C(C)CC2=CC=CC(C)=C2)C(=O)[O-])=C1	REAL300018351649	0	46	0.0	-35.69	360.98	10.20	-25.49
COC1=CC=CC([C@H]([NH2+]CC2=CC3=C(C=C2OC)OCO3)C(=O)[O-])=C1	REAL300018351650	0	44	0.0	-32.61	359.06	6.24	-26.37
COC1=CC=CC([C@H](NCC2=CC3=C(C=C2OC)OCO3)C(=O)[O-])=C1	REAL300018351650	1	43	-1.0	-55.12	358.91	5.20	-49.92
COC1=CC=CC([C@H]([NH2+]CC2=CC(OC)=C(OC)C=C2Cl)C(=O)[O-])=C1	REAL300018351651	0	45	0.0	-33.86	374.17	7.88	-25.98
COC1=CC=CC([C@H](NCC2=CC(OC)=C(OC)C=C2Cl)C(=O)[O-])=C1	REAL300018351651	1	44	-1.0	-52.90	379.05	6.84	-46.06
COC1=C(CN[C@H](C(=O)[O-])C2=CC(OC)=CC=C2)SC=C1	REAL300018351652	0	37	-1.0	-56.03	326.08	5.60	-50.43
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(OCC(C)C)=C2)C(=O)[O-])=C1	REAL300018351653	0	50	0.0	-31.20	397.86	9.95	-21.25
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(F)C3=CC=CC=C23)C(=O)[O-])=C1	REAL300018351654	0	43	0.0	-31.99	349.49	10.34	-21.65
C=CCOC1=C(Cl)C=C(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=C1OC	REAL300018351655	0	49	0.0	-36.63	416.42	9.54	-27.09
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OC)C(CN3C=CC=N3)=C2)C(=O)[O-])=C1	REAL300018351656	0	51	0.0	-36.45	417.13	9.21	-27.24
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC3=C2OC(C)(C)C3)C(=O)[O-])=C1	REAL300018351657	0	48	0.0	-27.84	380.17	9.38	-18.46
COC1=CC=CC([C@H](NCC2=CC=CC3=C2OC(C)(C)C3)C(=O)[O-])=C1	REAL300018351657	1	47	-1.0	-57.52	383.13	8.41	-49.11
COC1=CC=CC([C@H](NCC2=NC3=C(CCCC3)S2)C(=O)[O-])=C1	REAL300018351658	0	42	-1.0	-49.89	353.03	6.86	-43.03
COC1=CC=CC([C@H](NCC2=CC=NC=C2Br)C(=O)[O-])=C1	REAL300018351659	0	35	-1.0	-49.43	317.82	5.96	-43.47
COC1=CC=CC([C@H]([NH2+]CC2=CC=NC=C2Br)C(=O)[O-])=C1	REAL300018351659	1	36	0.0	-27.93	314.67	6.93	-21.00
COC1=CC=CC([C@H]([NH2+]CC2=CC=NC=C2Cl)C(=O)[O-])=C1	REAL300018351660	0	36	0.0	-28.48	311.06	6.85	-21.63
COC1=CC=CC([C@H](NCC2=CC=NC=C2Cl)C(=O)[O-])=C1	REAL300018351660	1	35	-1.0	-49.51	314.20	5.85	-43.66
COC1=CC=CC([C@H]([NH2+]CC2=CC(F)=CC(Br)=C2)C(=O)[O-])=C1	REAL300018351661	0	37	0.0	-33.84	332.59	8.91	-24.93
COC1=CC=CC([C@H]([NH2+]C(C)CC2=CC=C(F)C=C2Cl)C(=O)[O-])=C1	REAL300018351662	0	43	0.0	-30.08	352.04	10.26	-19.82
CCC1=NC=C(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=N1	REAL300018351663	0	41	0.0	-34.92	335.92	6.76	-28.16
CCC1=NC=C(CN[C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=N1	REAL300018351663	1	40	-1.0	-46.24	336.42	5.71	-40.53
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(N3C=CC=N3)=C2)C(=O)[O-])=C1	REAL300018351664	0	44	0.0	-40.66	363.32	9.43	-31.23
COC1=CC=CC([C@H]([NH2+]CC2=CC3=CC=NC=C3C=C2)C(=O)[O-])=C1	REAL300018351665	0	42	0.0	-36.05	343.98	8.64	-27.41
COC1=CC=CC([C@H](NCC2=CC(C)=C(Br)S2)C(=O)[O-])=C1	REAL300018351666	0	36	-1.0	-50.01	336.13	7.63	-42.38
COC1=CC=CC([C@H]([NH2+]CC2=CC(C)=C(Br)S2)C(=O)[O-])=C1	REAL300018351666	1	37	0.0	-33.35	334.47	8.61	-24.74
COC1=CC=CC([C@H](NCC2=CC3=CC(Br)=CC=C3O2)C(=O)[O-])=C1	REAL300018351667	0	39	-1.0	-48.88	353.68	8.26	-40.62
COC1=CC=CC([C@H](NCC2=CN=C3CCCN23)C(=O)[O-])=C1	REAL300018351668	0	40	-1.0	-53.70	330.63	6.78	-46.92
COC1=CC=CC([C@H]([NH2+]C2CCN(S(C)(=O)=O)CC2)C(=O)[O-])=C1	REAL300018351669	0	45	0.0	-45.68	357.20	4.01	-41.67
COC1=CC([C@H]([NH2+]CC2=CC(OC)=CC(F)=C2)C(=O)[O-])=CC=C1	REAL300018351670	0	41	0.0	-33.86	340.80	7.60	-26.26
COC1=CC=CC([C@H]([NH2+]C(C)CC2=CN=CC=N2)C(=O)[O-])=C1	REAL300018351671	0	41	0.0	-38.56	330.59	5.82	-32.74
COC1=CC=CC([C@H]([NH2+]CC2=CN=C(C(C)(C)C)N=C2)C(=O)[O-])=C1	REAL300018351672	0	47	0.0	-34.90	375.19	8.15	-26.75
COC1=CC=CC([C@H](NCC2=CN=C(C(C)(C)C)N=C2)C(=O)[O-])=C1	REAL300018351672	1	46	-1.0	-47.12	376.14	7.08	-40.04
COC1=CC=CC([C@H]([NH2+]C2CCN(C3=CC=CC=C3OC)CC2)C(=O)[O-])=C1	REAL300018351673	0	53	0.0	-33.66	403.78	8.07	-25.59
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C)C=C2Cl)C(=O)[O-])=C1	REAL300018351674	0	40	0.0	-31.02	334.00	9.24	-21.78
COC1=CC=CC([C@H](NCC2=CC=C(C)C=C2Cl)C(=O)[O-])=C1	REAL300018351674	1	39	-1.0	-52.65	340.24	8.29	-44.36
COC1=CC=CC([C@H]([NH2+]CC2=CC=C([N+](=O)[O-])C(Cl)=C2)C(=O)[O-])=C1	REAL300018351675	0	39	0.0	-39.25	343.65	9.21	-30.04
COC1=CC=CC([C@H](NCC2=CC=C([N+](=O)[O-])C(Cl)=C2)C(=O)[O-])=C1	REAL300018351675	1	38	-1.0	-45.65	345.04	8.20	-37.45
COC1=CC=CC([C@H]([NH2+]CCC2=CC=CC(Cl)=C2)C(=O)[O-])=C1	REAL300018351676	0	40	0.0	-39.08	343.12	9.52	-29.56
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OC3=CC=CN=C3)C(C)=C2)C(=O)[O-])=C1	REAL300018351677	0	50	0.0	-36.52	408.05	9.94	-26.58
COC1=CC=CC([C@H]([NH2+]C(C)CC2=CC=C(F)C=C2Br)C(=O)[O-])=C1	REAL300018351678	0	43	0.0	-29.75	355.98	10.34	-19.41
COC1=CC=CC([C@H](NCC2=CN=C(C3=CC=C(C)C=C3)S2)C(=O)[O-])=C1	REAL300018351679	0	45	-1.0	-49.79	390.96	8.81	-40.98
COC1=CC=CC([C@H]([NH2+]CC2=CC(Cl)=CC3=CC=CN=C32)C(=O)[O-])=C1	REAL300018351680	0	42	0.0	-29.74	361.41	9.26	-20.48
COC1=CC=CC([C@H]([NH2+]CC2=C(Cl)C=CC3=CC=CN=C32)C(=O)[O-])=C1	REAL300018351681	0	42	0.0	-30.79	356.73	9.09	-21.70
COC1=CC=CC([C@H](NCC2=C(Cl)C=CC3=CC=CN=C32)C(=O)[O-])=C1	REAL300018351681	1	41	-1.0	-58.81	357.21	8.05	-50.76
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(S(C)=O)C=C2)C(=O)[O-])=C1	REAL300018351682	0	42	0.0	-39.77	355.19	6.77	-33.00
COC1=CC=CC([C@H](NCC2=CC=C([N+](=O)[O-])C=C2Cl)C(=O)[O-])=C1	REAL300018351683	0	38	-1.0	-46.11	345.75	8.31	-37.80
COC1=CC=CC([C@H]([NH2+]CC2=CC=C([N+](=O)[O-])C=C2Cl)C(=O)[O-])=C1	REAL300018351683	1	39	0.0	-38.69	343.75	9.36	-29.33
COC1=CC=CC([C@H](NCC2=CC=C(C3=C(F)C=CC=C3F)O2)C(=O)[O-])=C1	REAL300018351684	0	43	-1.0	-61.13	380.68	9.23	-51.90
COC1=CC=CC([C@H](NCC2=CC=C(C3=CC=C(F)C=C3C)O2)C(=O)[O-])=C1	REAL300018351685	0	46	-1.0	-54.41	393.12	9.82	-44.59
CCC1=CC=C(C2=CC=C(CN[C@H](C(=O)[O-])C3=CC=CC(OC)=C3)O2)C=C1	REAL300018351686	0	49	-1.0	-57.61	409.06	10.50	-47.11
COC1=CC=CC([C@H]([NH2+]C2CCOC(C(C)C)C2)C(=O)[O-])=C1	REAL300018351687	0	47	0.0	-32.32	351.86	7.26	-25.06
COC1=CC=CC([C@H]([NH2+]CC2=CC=C3CCCCC3=C2)C(=O)[O-])=C1	REAL300018351688	0	47	0.0	-31.54	367.60	10.72	-20.82
COC1=CC=CC([C@H]([NH2+]C2CCC(C3CCCCC3)CC2)C(=O)[O-])=C1	REAL300018351689	0	56	0.0	-29.90	394.10	11.40	-18.50
COC1=CC=CC([C@H]([NH2+]C(C)CC(C)CC(C)C)C(=O)[O-])=C1	REAL300018351690	0	51	0.0	-30.92	370.62	9.57	-21.35
COC1=CC=CC([C@H]([NH2+]CC(C)C2=CC=C(C)C=C2)C(=O)[O-])=C1	REAL300018351691	0	46	0.0	-34.45	360.40	10.13	-24.32
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OC)C(C(C)(C)C)=C2)C(=O)[O-])=C1	REAL300018351692	0	53	0.0	-32.42	403.63	10.15	-22.27
COCC1=CC=C(CN[C@H](C(=O)[O-])C2=CC=CC(OC)=C2)O1	REAL300018351693	0	40	-1.0	-52.12	340.71	5.16	-46.96
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(OC(C)(C)C)=C2)C(=O)[O-])=C1	REAL300018351694	0	50	0.0	-30.78	383.38	9.31	-21.47
COC1=CC=CC([C@H]([NH2+]CC(C)C2CCCCC2)C(=O)[O-])=C1	REAL300018351695	0	49	0.0	-33.15	360.76	9.66	-23.49
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(S(N)(=O)=O)C=C2)C(=O)[O-])=C1	REAL300018351696	0	42	0.0	-40.98	359.15	3.19	-37.79
COC1=CC=CC([C@H]([NH2+]C2CCC3=CC=CC(Cl)=C3C2)C(=O)[O-])=C1	REAL300018351697	0	44	0.0	-33.62	355.94	10.17	-23.45
CCOC1=CC=C(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C(C)=C1	REAL300018351698	0	47	0.0	-31.07	369.13	9.01	-22.06
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C)C=C2OC)C(=O)[O-])=C1	REAL300018351699	0	44	0.0	-28.34	352.52	8.19	-20.15
COC1=CC=CC([C@H](NCC2=CC=C(C)C=C2OC)C(=O)[O-])=C1	REAL300018351699	1	43	-1.0	-56.19	355.69	7.20	-48.99
COC1=CC=CC([C@H]([NH2+]CC2=CC(Cl)=CC(Cl)=C2N)C(=O)[O-])=C1	REAL300018351700	0	39	0.0	-31.95	346.54	7.32	-24.63
COC1=CC=CC([C@H](NCC2=CC(Cl)=CC(Cl)=C2N)C(=O)[O-])=C1	REAL300018351700	1	38	-1.0	-48.27	346.58	6.27	-42.00
COC1=CC=CC([C@H]([NH2+]C2CCC(C3=CC=C(F)C=C3)C2)C(=O)[O-])=C1	REAL300018351701	0	47	0.0	-35.91	371.45	10.58	-25.33
COCC1=CSC(CN[C@H](C(=O)[O-])C2=CC=CC(OC)=C2)=C1	REAL300018351702	0	40	-1.0	-52.99	351.48	6.01	-46.98
COCC1=CSC(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)=C1	REAL300018351702	1	41	0.0	-32.77	348.48	7.00	-25.77
CCCC1=CC=C(CN[C@H](C(=O)[O-])C2=CC=CC(OC)=C2)S1	REAL300018351703	0	42	-1.0	-52.81	361.02	8.64	-44.17
CCCC1=CC=C(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)S1	REAL300018351703	1	43	0.0	-32.36	359.97	9.69	-22.67
COC1=CC=CC([C@H](NCC2=NC=CN2C(C)C)C(=O)[O-])=C1	REAL300018351704	0	42	-1.0	-54.60	345.37	6.93	-47.67
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC([N+](=O)[O-])=C2C)C(=O)[O-])=C1	REAL300018351705	0	42	0.0	-34.36	340.61	9.28	-25.08
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(Br)C(C)=C2)C(=O)[O-])=C1	REAL300018351706	0	40	0.0	-33.21	344.39	9.42	-23.79
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(Cl)C(OC)=C2)C(=O)[O-])=C1	REAL300018351707	0	41	0.0	-34.66	348.51	8.02	-26.64
COC1=CC=CC([C@H]([NH2+]CC2=C3OC=CC3=CC=C2)C(=O)[O-])=C1	REAL300018351708	0	40	0.0	-29.64	330.31	8.49	-21.15
COC1=CC=CC([C@H](NCC2=NN(C3=CC=CC=C3)C=C2)C(=O)[O-])=C1	REAL300018351709	0	43	-1.0	-62.88	364.84	8.30	-54.58
COC1=CC=CC([C@H](NCC2=CN=C(C(F)(F)F)S2)C(=O)[O-])=C1	REAL300018351710	0	35	-1.0	-43.31	329.54	5.53	-37.78
CCC1=NN(C)C=C1C[NH2+][C@H](C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018351711	0	43	0.0	-32.40	346.90	7.29	-25.11
CCC1=NN(C)C=C1CN[C@H](C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018351711	1	42	-1.0	-52.16	348.84	6.33	-45.83
COC1=CC=CC([C@H](NCC2=NN3CCCCC3=C2)C(=O)[O-])=C1	REAL300018351712	0	43	-1.0	-60.91	350.30	6.58	-54.33
COC1=NC=C(CN[C@H](C(=O)[O-])C2=CC(OC)=CC=C2)S1	REAL300018351713	0	36	-1.0	-50.54	323.47	2.78	-47.76
COC1=CC=CC([C@H]([NH2+]C2CC3=CC=C(Cl)C=C3C2)C(=O)[O-])=C1	REAL300018351714	0	41	0.0	-34.98	343.24	9.79	-25.19
COC1=CC=CC([C@H](NCC2=CC3=C(C=N2)OCCO3)C(=O)[O-])=C1	REAL300018351715	0	41	-1.0	-58.00	345.36	4.53	-53.47
COC1=CC=CC([C@H]([NH2+]CC2=CN=C3C=CC(Cl)=CN23)C(=O)[O-])=C1	REAL300018351716	0	40	0.0	-33.58	348.46	9.17	-24.41
COC1=CC=CC([C@H]([NH2+]CC2=CN=C3C(C)=CC=CN23)C(=O)[O-])=C1	REAL300018351717	0	43	0.0	-33.51	353.19	9.26	-24.25
COC1=CC=CC([C@H]([NH2+]CC2=CN=C(Cl)N2C)C(=O)[O-])=C1	REAL300018351718	0	37	0.0	-32.65	319.30	7.04	-25.61
COC1=CC=CC([C@H](NCC2=CN=C(Cl)N2C)C(=O)[O-])=C1	REAL300018351718	1	36	-1.0	-46.43	320.99	6.06	-40.37
COC1=CC=CC([C@H]([NH2+]CC2=CN=C(Br)N2C)C(=O)[O-])=C1	REAL300018351719	0	37	0.0	-32.53	323.59	7.06	-25.47
COC1=CC=CC([C@H](NCC2=CN=C(Br)N2C)C(=O)[O-])=C1	REAL300018351719	1	36	-1.0	-46.60	325.28	6.09	-40.51
COC1=CC=CC([C@H](NCC2=CN(C3=CC=C(F)C=C3)N=N2)C(=O)[O-])=C1	REAL300018351720	0	42	-1.0	-56.03	363.83	7.02	-49.01
COC1=CC=CC([C@H]([NH2+]CC2=CC(C(F)(F)F)=NN2)C(=O)[O-])=C1	REAL300018351721	0	37	0.0	-35.85	324.63	5.53	-30.32
COC1=CC=CC([C@H](NCC2=CC(C(F)(F)F)=NN2)C(=O)[O-])=C1	REAL300018351721	1	36	-1.0	-42.96	325.43	4.50	-38.46
COC1=CC=CC([C@H]([NH2+]CC2=CC3=C(F)C=CC=C3N2)C(=O)[O-])=C1	REAL300018351722	0	41	0.0	-37.33	343.27	8.25	-29.08
COC1=CC=CC([C@H]([NH2+]CC2=CC3=CC=C(F)C=C3N2)C(=O)[O-])=C1	REAL300018351723	0	41	0.0	-35.30	343.18	8.24	-27.06
CCOC1=CC=CC(CN[C@H](C(=O)[O-])C2=CC=CC(OC)=C2)=N1	REAL300018351724	0	42	-1.0	-54.04	353.56	4.70	-49.34
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(Cl)=C2C)C(=O)[O-])=C1	REAL300018351725	0	40	0.0	-30.77	334.35	9.22	-21.55
COC1=CC=CC([C@H](NCC2=CC3=CC=NC=C3S2)C(=O)[O-])=C1	REAL300018351726	0	38	-1.0	-51.67	336.77	6.96	-44.71
COC1=CC=CC([C@H]([NH2+]CC2=CC3=CC=NC=C3S2)C(=O)[O-])=C1	REAL300018351726	1	39	0.0	-36.69	337.02	7.97	-28.72
COC1=CC=CC([C@H]([NH2+]CC2=CN=C3C=CC=C(C)N23)C(=O)[O-])=C1	REAL300018351727	0	43	0.0	-30.88	334.52	8.82	-22.06
COC1=CC=CC([C@H]([NH2+]C(C)CCC2=NNC3=CC=CC=C32)C(=O)[O-])=C1	REAL300018351728	0	49	0.0	-38.52	388.83	8.94	-29.58
C=CCCCCCC(C)[NH2+][C@H](C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018351729	0	49	0.0	-32.11	374.37	10.14	-21.97
COC1=CC=CC([C@H]([NH2+]CC2=CC(C)=CC(Cl)=C2)C(=O)[O-])=C1	REAL300018351730	0	40	0.0	-31.16	341.70	9.36	-21.80
COCC1=CC=C(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=C1	REAL300018351731	0	44	0.0	-33.79	359.96	7.96	-25.83
COCC(CC(C)(C)C)[NH2+][C@H](C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018351732	0	49	0.0	-28.10	358.20	7.07	-21.03
COC1=CC=CC([C@H]([NH2+]CC2=CC3=CC=CC(F)=C3N=C2)C(=O)[O-])=C1	REAL300018351733	0	42	0.0	-36.94	350.38	8.61	-28.33
COC1=CC=CC([C@H]([NH2+]CC2=CC3=CC=CN=C3C(C)=C2)C(=O)[O-])=C1	REAL300018351734	0	45	0.0	-34.78	364.20	9.36	-25.42
COC1=CC=CC([C@H]([NH2+]C2CCCC(C(C)C)C2)C(=O)[O-])=C1	REAL300018351735	0	49	0.0	-28.84	351.21	9.46	-19.38
CCCOC1=CC=C(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=C1C	REAL300018351736	0	50	0.0	-32.18	395.91	9.94	-22.24
COC1=CC=CC([C@H](NCC2=NC=C(C)C(OC)=C2C)C(=O)[O-])=C1	REAL300018351737	0	45	-1.0	-53.63	368.42	5.98	-47.65
COC1=CC=CC([C@H]([NH2+]CC2=CC3=CC=CC=C3C=C2OC)C(=O)[O-])=C1	REAL300018351738	0	47	0.0	-29.22	376.76	9.80	-19.42
COC1=CC=CC([C@H](NCC2=CC3=CC=CC=C3C=C2OC)C(=O)[O-])=C1	REAL300018351738	1	46	-1.0	-52.61	377.70	8.72	-43.89
COC1=CC=CC([C@H](NCC2=CC=C(S(C)(=O)=O)S2)C(=O)[O-])=C1	REAL300018351739	0	39	-1.0	-55.47	356.53	3.80	-51.67
COC1=CC=CC([C@H]([NH2+]CC2=C3N=CC(Br)=CN3N=C2)C(=O)[O-])=C1	REAL300018351740	0	39	0.0	-30.87	348.79	7.77	-23.10
COC1=CC=CC([C@H](NCC2=C3N=CC(Br)=CN3N=C2)C(=O)[O-])=C1	REAL300018351740	1	38	-1.0	-53.87	348.55	6.73	-47.14
COC1=CC=CC([C@H](NCC2=CC=C(C3=CC=C(C(C)(C)C)C=C3)O2)C(=O)[O-])=C1	REAL300018351741	0	55	-1.0	-56.87	440.98	11.41	-45.46
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(F)=C2N)C(=O)[O-])=C1	REAL300018351742	0	39	0.0	-30.96	320.93	6.34	-24.62
COC1=CC=CC([C@H]([NH2+]C2CCN(CC3=CC=CC=C3)C(C)C2)C(=O)[O-])=C1	REAL300018351743	0	55	0.0	-31.80	401.81	8.76	-23.04
COC1=CC=CC([C@H]([NH2+]C2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])=C1	REAL300018351743	1	56	1.0	-76.81	405.02	10.95	-65.86
COC1=CC=CC([C@H]([NH2+]C2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])=C1	REAL300018351743	1	56	1.0	-76.84	405.15	10.95	-65.89
COC1=CC=CC([C@H](NC2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])=C1	REAL300018351743	1	55	0.0	-58.77	414.98	10.53	-48.24
COC1=CC=CC([C@H](NC2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])=C1	REAL300018351743	1	55	0.0	-59.91	418.81	10.62	-49.29
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C(F)F)C=C2)C(=O)[O-])=C1	REAL300018351744	0	40	0.0	-33.61	337.14	9.11	-24.50
COC1=CC=CC([C@H](NCC2=CC3=CC(Cl)=CN=C3O2)C(=O)[O-])=C1	REAL300018351745	0	38	-1.0	-51.67	343.93	5.09	-46.58
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC3=C2CCC3)C(=O)[O-])=C1	REAL300018351746	0	44	0.0	-30.24	347.27	10.00	-20.24
COC1=CC=CC([C@H](NCC2=NC(Cl)=CS2)C(=O)[O-])=C1	REAL300018351747	0	32	-1.0	-47.75	307.69	4.74	-43.01
COC1=NSC(CN[C@H](C(=O)[O-])C2=CC(OC)=CC=C2)=C1	REAL300018351748	0	36	-1.0	-45.33	320.78	3.03	-42.30
COC1=CC=CC([C@H]([NH2+]CC2=CN=C3C=CC(Br)=CN23)C(=O)[O-])=C1	REAL300018351749	0	40	0.0	-33.44	353.02	9.27	-24.17
COC1=CC=CC([C@H](NCC2=NC=CC3=CC=CC=C32)C(=O)[O-])=C1	REAL300018351750	0	41	-1.0	-55.56	342.27	7.41	-48.15
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=C1	REAL300018351751	0	55	0.0	-33.24	437.80	12.94	-20.30
CCN(CC)C1=CC=C(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=C1F	REAL300018351752	0	51	0.0	-36.48	404.17	9.29	-27.19
COC1=CC=CC([C@H]([NH2+]CC2=CC(OC)=C(OC)C=C2SC)C(=O)[O-])=C1	REAL300018351753	0	49	0.0	-30.38	397.32	8.30	-22.08
COC1=CC=CC([C@H](NCC2=CC(OC)=C(OC)C=C2SC)C(=O)[O-])=C1	REAL300018351753	1	48	-1.0	-56.59	400.48	7.33	-49.26
COC1=CC=CC([C@H]([NH2+]C2CCN(C3=CC=C(N(C)C)C=C3)CC2)C(=O)[O-])=C1	REAL300018351754	0	57	0.0	-35.07	423.05	8.90	-26.17
COC1=CC=CC([C@H]([NH2+]C(C)CCC2=CC=CC=C2[N+](=O)[O-])C(=O)[O-])=C1	REAL300018351755	0	48	0.0	-40.38	376.00	10.58	-29.80
COC1=CC=CC([C@H]([NH2+]C2CC(C)CC(C3=CC=CC=C3)C2)C(=O)[O-])=C1	REAL300018351756	0	53	0.0	-34.88	394.69	11.44	-23.44
COC1=CC=CC([C@H](NCC2=CN=C(C3CC3)O2)C(=O)[O-])=C1	REAL300018351757	0	39	-1.0	-54.19	334.64	4.49	-49.70
COC1=CC=CC([C@H](NCC2=NC3=CC=C(F)C=C3S2)C(=O)[O-])=C1	REAL300018351758	0	38	-1.0	-46.80	341.53	6.63	-40.17
COC1=CC=CC([C@H]([NH2+]CC2=CC3=CC=CC=C3C(OC)=C2)C(=O)[O-])=C1	REAL300018351759	0	47	0.0	-33.31	377.43	9.77	-23.54
CCOC1=CN=CC(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)=C1	REAL300018351760	0	43	0.0	-34.07	351.19	6.63	-27.44
CCOC1=CN=CC(CN[C@H](C(=O)[O-])C2=CC=CC(OC)=C2)=C1	REAL300018351760	1	42	-1.0	-48.13	349.75	5.51	-42.62
CCOC1=CC(F)=CC(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)=C1	REAL300018351761	0	44	0.0	-33.45	361.33	8.49	-24.96
COC1=CC=C(C(C)C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=C1	REAL300018351762	0	47	0.0	-36.81	370.37	8.82	-27.99
COC1=CC=CC([C@H](NCC2=CC(C3CC3)=NN2C)C(=O)[O-])=C1	REAL300018351763	0	43	-1.0	-46.59	356.69	6.81	-39.78
COC1=CC=CC([C@H]([NH2+]C2CC[N@@H+]3CCCC3C2)C(=O)[O-])=C1	REAL300018351764	0	47	1.0	-74.57	345.86	8.60	-65.97
COC1=CC=CC([C@H]([NH2+]C2CC[N@H+]3CCCC3C2)C(=O)[O-])=C1	REAL300018351764	1	47	1.0	-76.43	338.90	8.73	-67.70
COC1=CC=CC([C@H](NC2CC[N@@H+]3CCCC3C2)C(=O)[O-])=C1	REAL300018351764	1	46	0.0	-60.86	343.24	7.97	-52.89
COC1=CC=CC([C@H](NC2CC[N@H+]3CCCC3C2)C(=O)[O-])=C1	REAL300018351764	1	46	0.0	-59.57	347.77	7.75	-51.82
COC1=CC=CC([C@H]([NH2+]C2CCC3(CCCCC3)CC2)C(=O)[O-])=C1	REAL300018351765	0	53	0.0	-32.70	370.33	10.01	-22.69
COC1=CC=CC([C@H]([NH2+]C(C)C(C)C2=CC=CC=C2)C(=O)[O-])=C1	REAL300018351766	0	46	0.0	-34.65	345.36	9.63	-25.02
COC1=CC=CC([C@H]([NH2+]C2CC3=C(C2)C2=CC=CC=C2N3)C(=O)[O-])=C1	REAL300018351767	0	45	0.0	-35.59	358.17	9.27	-26.32
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC3=C(OC)C=CC=C23)C(=O)[O-])=C1	REAL300018351768	0	47	0.0	-31.41	372.31	9.66	-21.75
COC1=CC=CC([C@H](NCC2=CC=NN2CC2CC2)C(=O)[O-])=C1	REAL300018351769	0	43	-1.0	-46.84	359.18	7.18	-39.66
COC1=CC=CC([C@H]([NH2+]C(C)CCC2=CC=CN=C2)C(=O)[O-])=C1	REAL300018351770	0	45	0.0	-36.91	351.92	8.48	-28.43
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(C(C)C)=C2)C(=O)[O-])=C1	REAL300018351771	0	46	0.0	-30.75	363.20	10.09	-20.66
COC1=CC=CC([C@H](NCC2=CC=C(S(N)(=O)=O)O2)C(=O)[O-])=C1	REAL300018351772	0	38	-1.0	-60.61	343.07	0.38	-60.23
COC1=CC=CC([C@H]([NH2+]C2CC=C(C3=CC=C(F)C=C3)CC2)C(=O)[O-])=C1	REAL300018351773	0	48	0.0	-36.55	383.30	11.24	-25.31
COC1=CC=CC([C@H]([NH2+]C2CCC3(CCOCC3)CC2)C(=O)[O-])=C1	REAL300018351774	0	51	0.0	-33.26	363.52	7.72	-25.54
COC1=CC=CC([C@H]([NH2+]CC2=CN=CC(OC)=C2C)C(=O)[O-])=C1	REAL300018351775	0	43	0.0	-33.50	344.19	6.32	-27.18
COC1=CC=CC([C@H]([NH2+]CCC2=CC=C(F)C=C2Cl)C(=O)[O-])=C1	REAL300018351776	0	40	0.0	-39.99	346.57	9.48	-30.51
COC1=CC=CC([C@H](NCC2=CC3=CN=CC=C3O2)C(=O)[O-])=C1	REAL300018351777	0	38	-1.0	-54.73	328.56	5.98	-48.75
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C(F)(F)F)S2)C(=O)[O-])=C1	REAL300018351778	0	37	0.0	-35.35	333.82	8.48	-26.87
COC1=CC=CC([C@H]([NH2+]CC2=CC3=C(C)C=CC=C3N2)C(=O)[O-])=C1	REAL300018351779	0	44	0.0	-33.96	357.72	8.82	-25.14
CCOC1CCC([NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)CC1	REAL300018351780	0	47	0.0	-36.57	357.96	7.56	-29.01
COC1=CC=CC([C@H]([NH2+]CC2=CSC(C(F)(F)F)=C2)C(=O)[O-])=C1	REAL300018351781	0	37	0.0	-33.10	335.51	8.37	-24.73
COC1=CC=CC([C@H](NCC2=CSC(C(F)(F)F)=C2)C(=O)[O-])=C1	REAL300018351781	1	36	-1.0	-44.01	334.06	7.26	-36.75
CCCOC1=CC=C(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C(C)=C1	REAL300018351782	0	50	0.0	-30.86	390.63	9.81	-21.05
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OC)C(OC3CC3)=C2)C(=O)[O-])=C1	REAL300018351783	0	49	0.0	-36.58	394.67	9.10	-27.48
COC1=CC=CC([C@H]([NH2+]C2CCC3(CCCC3)CC2)C(=O)[O-])=C1	REAL300018351784	0	50	0.0	-32.75	359.67	9.70	-23.05
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C(F)F)N=C2)C(=O)[O-])=C1	REAL300018351785	0	39	0.0	-38.00	332.92	7.35	-30.65
COC1=CC=CC([C@H]([NH2+]C2CCC3=CC=CC=C3CC2)C(=O)[O-])=C1	REAL300018351786	0	47	0.0	-32.49	355.66	10.18	-22.31
COC1=CC=CC([C@H](NCC2=NC=C(Br)S2)C(=O)[O-])=C1	REAL300018351787	0	32	-1.0	-47.19	312.41	5.05	-42.14
CCC1(C)CCC([NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)CC1	REAL300018351788	0	49	0.0	-32.86	350.56	8.92	-23.94
COC1=CC=CC([C@H]([NH2+]C2CCCC3=CC=CC=C3C2)C(=O)[O-])=C1	REAL300018351789	0	47	0.0	-36.90	355.35	10.20	-26.70
COC1=CC=CC([C@H]([NH2+]CC2=CN(C)N=C2C(F)F)C(=O)[O-])=C1	REAL300018351790	0	40	0.0	-29.77	337.00	6.90	-22.87
COC1=CC=CC([C@H](NCC2=CN(C)N=C2C(F)F)C(=O)[O-])=C1	REAL300018351790	1	39	-1.0	-53.42	335.05	5.86	-47.56
COC1=CC=CC([C@H]([NH2+]C(C)C2CCCCCC2)C(=O)[O-])=C1	REAL300018351791	0	49	0.0	-31.25	349.29	9.29	-21.96
COC1=CC=CC([C@H](NC(C)C2=CC=C(C3=CC=CC=C3)C=N2)C(=O)[O-])=C1	REAL300018351792	0	48	-1.0	-55.45	393.15	9.70	-45.75
CCC1(CC)CCC([NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)CC1	REAL300018351793	0	52	0.0	-32.87	365.64	9.46	-23.41
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC3=C2CCOC3)C(=O)[O-])=C1	REAL300018351794	0	45	0.0	-31.14	350.35	8.15	-22.99
COC1=CC=CC([C@H]([NH2+]CC2CC2C2=CC=C(F)C=C2)C(=O)[O-])=C1	REAL300018351795	0	44	0.0	-36.92	353.19	10.09	-26.83
COC1=CC=CC([C@H]([NH2+]C(C)CC2=COC3=CC=CC=C23)C(=O)[O-])=C1	REAL300018351796	0	46	0.0	-36.86	364.21	9.84	-27.02
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(S(N)(=O)=O)=C2)C(=O)[O-])=C1	REAL300018351797	0	42	0.0	-38.16	357.75	3.15	-35.01
COC1=CC=CC([C@H](NCC2=CC=CC(S(N)(=O)=O)=C2)C(=O)[O-])=C1	REAL300018351797	1	41	-1.0	-53.90	358.70	2.06	-51.84
CCCN1N=CC=C1CN[C@H](C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018351798	0	42	-1.0	-46.29	343.76	6.39	-39.90
COC1=CC=CC([C@H]([NH2+]CC2=CC3=CC=C(C)C=C3N2)C(=O)[O-])=C1	REAL300018351799	0	44	0.0	-33.32	358.14	8.83	-24.49
COC1=CC=CC([C@H]([NH2+]CC2=C3CCCN3N=C2)C(=O)[O-])=C1	REAL300018351800	0	41	0.0	-36.23	329.50	6.78	-29.45
COC1=CC=CC([C@H](NCC2=C3CCCN3N=C2)C(=O)[O-])=C1	REAL300018351800	1	40	-1.0	-53.06	329.97	5.72	-47.34
COC1=CC=CC([C@H](NCC2=NN3CCCC3=C2)C(=O)[O-])=C1	REAL300018351801	0	40	-1.0	-62.62	332.48	5.69	-56.93
COC1=CC=CC([C@H](NCC2=NC=C(C(F)(F)F)S2)C(=O)[O-])=C1	REAL300018351802	0	35	-1.0	-45.61	330.25	5.51	-40.10
COC1=CC=CC([C@H]([NH2+]C2CCCCC(C3=CC=CC=C3)C2)C(=O)[O-])=C1	REAL300018351803	0	53	0.0	-34.09	391.40	11.42	-22.67
COC1=CC=CC([C@H](NCC2=CC3=CC=CN=C3O2)C(=O)[O-])=C1	REAL300018351804	0	38	-1.0	-60.80	327.29	4.67	-56.13
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C3=CC(C)=CC(C)=C3)C=C2)C(=O)[O-])=C1	REAL300018351805	0	53	0.0	-33.90	421.94	12.97	-20.93
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(N3C=NC=N3)C(C)=C2)C(=O)[O-])=C1	REAL300018351806	0	46	0.0	-36.92	371.92	11.62	-25.30
CCC1CCCC([NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)CC1	REAL300018351807	0	49	0.0	-30.78	353.11	9.22	-21.56
COC1=CC=CC([C@H]([NH2+]C2CCCC(C)(C)CC2)C(=O)[O-])=C1	REAL300018351808	0	49	0.0	-30.92	342.35	8.73	-22.19
COC1=CC=CC([C@H]([NH2+]C2CCCC(C(C)(C)C)CC2)C(=O)[O-])=C1	REAL300018351809	0	55	0.0	-30.77	384.74	10.06	-20.71
COC1=CC=CC([C@H](NCC2=CC3=CC(F)=CC=C3O2)C(=O)[O-])=C1	REAL300018351810	0	39	-1.0	-48.92	338.81	7.71	-41.21
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OCC(F)F)C=C2)C(=O)[O-])=C1	REAL300018351811	0	44	0.0	-36.40	367.35	8.72	-27.68
COC1=CC=CC([C@H]([NH2+]CC2=CC3=C(C=C2OC(F)F)OCO3)C(=O)[O-])=C1	REAL300018351812	0	44	0.0	-34.49	367.43	6.50	-27.99
COC1=CC=CC([C@H](NCC2=CC3=C(C=C2OC(F)F)OCO3)C(=O)[O-])=C1	REAL300018351812	1	43	-1.0	-53.92	368.72	5.48	-48.44
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OC)C=C2Br)C(=O)[O-])=C1	REAL300018351813	0	41	0.0	-27.47	348.72	8.00	-19.47
COC1=CC=CC([C@H](NCC2=CC=C(OC)C=C2Br)C(=O)[O-])=C1	REAL300018351813	1	40	-1.0	-50.79	350.60	7.03	-43.76
COCC1=CC=CC(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)=C1	REAL300018351814	0	44	0.0	-32.77	358.04	7.89	-24.88
COC1=CC=CC([C@H]([NH2+]CC2=CN(C3=CC=C(Cl)C=C3)N=C2C)C(=O)[O-])=C1	REAL300018351815	0	47	0.0	-33.70	398.92	10.43	-23.27
COC1=CC=CC([C@H](NCC2=CN(C3=CC=C(Cl)C=C3)N=C2C)C(=O)[O-])=C1	REAL300018351815	1	46	-1.0	-50.74	400.09	9.52	-41.22
COC1=CC=CC([C@H](NCC2=CSC(CN(C)C)=N2)C(=O)[O-])=C1	REAL300018351816	0	43	-1.0	-57.25	368.26	3.93	-53.32
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(SC3=CC=CC=C3)C=C2)C(=O)[O-])=C1	REAL300018351817	0	48	0.0	-34.02	403.58	12.27	-21.75
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+][C@H](C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018351818	0	54	0.0	-32.51	395.21	8.73	-23.78
COC1=CC=CC([C@H]([NH2+]CC2=CC(OC)=C(OC)C=C2C)C(=O)[O-])=C1	REAL300018351819	0	48	0.0	-34.69	378.42	8.03	-26.66
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC=C2C2CC2)C(=O)[O-])=C1	REAL300018351820	0	44	0.0	-29.14	346.01	10.17	-18.97
COC1=CC=CC([C@H](NCC2=CC(Br)=C(C)S2)C(=O)[O-])=C1	REAL300018351821	0	36	-1.0	-49.74	337.51	7.63	-42.11
COC1=CC=CC([C@H]([NH2+]CC2=CC(Br)=C(C)S2)C(=O)[O-])=C1	REAL300018351821	1	37	0.0	-31.53	336.43	8.69	-22.84
COC1=CC=CC([C@H]([NH2+]CCC2=CC=C(F)C=C2F)C(=O)[O-])=C1	REAL300018351822	0	40	0.0	-40.94	336.35	9.04	-31.90
COC1=CC=CC([C@H]([NH2+]CCC2=CC(C)=CC(C)=C2)C(=O)[O-])=C1	REAL300018351823	0	46	0.0	-36.49	369.23	10.33	-26.16
COC1=CC=CC([C@H]([NH2+]C(C)CC2=CC=C(OC)C(OC)=C2C)C(=O)[O-])=C1	REAL300018351824	0	54	0.0	-41.99	412.91	9.18	-32.81
COC1=CC=C(N2C=C(C[NH2+][C@H](C(=O)[O-])C3=CC=CC(OC)=C3)C=N2)C=C1	REAL300018351825	0	48	0.0	-35.99	393.20	8.74	-27.25
COC1=CC=C(N2C=C(CN[C@H](C(=O)[O-])C3=CC=CC(OC)=C3)C=N2)C=C1	REAL300018351825	1	47	-1.0	-53.02	394.24	7.69	-45.33
COC1=CC=CC([C@H]([NH2+]C(C)CCC2=CSC=C2)C(=O)[O-])=C1	REAL300018351826	0	43	0.0	-32.74	351.56	9.26	-23.48
COCCC1=CC=C(OCC(C)[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=C1	REAL300018351827	0	54	0.0	-30.66	424.61	8.89	-21.77
CCC(CC1=CC=C(Br)C=C1)[NH2+][C@H](C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018351828	0	46	0.0	-37.46	378.61	10.79	-26.67
COC1=CC=CC([C@H]([NH2+]CC2=CN(C3=CC=CC=C3Cl)N=C2C)C(=O)[O-])=C1	REAL300018351829	0	47	0.0	-34.63	393.48	10.67	-23.96
COC1=CC=CC([C@H](NCC2=CN(C3=CC=CC=C3Cl)N=C2C)C(=O)[O-])=C1	REAL300018351829	1	46	-1.0	-51.29	395.88	9.55	-41.74
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(N(C)CC3=CC=CS3)C=C2)C(=O)[O-])=C1	REAL300018351830	0	52	0.0	-32.47	424.80	11.58	-20.89
COC1=CC=CC([C@H]([NH2+]C2CCCC(C3=CC=C(Cl)C=C3)C2)C(=O)[O-])=C1	REAL300018351831	0	50	0.0	-33.12	391.17	11.76	-21.36
COC1=CC=CC([C@H]([NH2+]CC2=CC(C3=CC=CC=N3)=NN2)C(=O)[O-])=C1	REAL300018351832	0	43	0.0	-34.78	359.15	6.41	-28.37
COC1=CC=CC([C@H](NCC2=CC(C3=CC=CC=N3)=NN2)C(=O)[O-])=C1	REAL300018351832	1	42	-1.0	-55.93	360.83	5.44	-50.49
COC1=CC=CC([C@H]([NH2+]C(C)CC2=CN(C)N=C2)C(=O)[O-])=C1	REAL300018351833	0	43	0.0	-35.35	342.69	7.26	-28.09
COC1=CC=CC([C@H]([NH2+]CC2=CN=C3C(=C2)C=NN3C)C(=O)[O-])=C1	REAL300018351834	0	42	0.0	-37.56	347.29	7.30	-30.26
COC1=CC=CC([C@H]([NH2+]C(C)CCC2=CC=C(F)C=C2F)C(=O)[O-])=C1	REAL300018351835	0	46	0.0	-35.11	368.98	10.38	-24.73
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(Br)C=C2SC)C(=O)[O-])=C1	REAL300018351836	0	41	0.0	-27.42	359.97	9.71	-17.71
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+][C@H](C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018351837	0	49	0.0	-38.92	396.05	11.17	-27.75
COCC(CC1CCOCC1)[NH2+][C@H](C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018351838	0	51	0.0	-30.06	377.05	7.23	-22.83
COC1=CC=CC([C@H]([NH2+]CCCC2=CN(C)N=C2)C(=O)[O-])=C1	REAL300018351839	0	43	0.0	-37.26	348.78	7.51	-29.75
COC1=CC=CC([C@H]([NH2+]CC2=CN=C(N3CCN(C)CC3)N=C2)C(=O)[O-])=C1	REAL300018351840	0	52	0.0	-36.45	408.25	6.51	-29.94
COC1=CC=CC([C@H]([NH2+]CC2=CN=C(N3CC[NH+](C)CC3)N=C2)C(=O)[O-])=C1	REAL300018351840	1	53	1.0	-71.34	409.24	8.82	-62.52
COC1=CC=CC([C@H]([NH2+]C2CC=C(C3=CC=C(Cl)C=C3)CC2)C(=O)[O-])=C1	REAL300018351841	0	48	0.0	-35.93	393.61	11.69	-24.24
COC1=CC=CC([C@H](NCC2=C(C3CC3)N(C3=CC=CC=C3)N=N2)C(=O)[O-])=C1	REAL300018351842	0	49	-1.0	-51.37	402.41	8.57	-42.80
COC1=CC=CC([C@H](NCC2=NC3=CC(C(F)(F)F)=CC=C3N2C)C(=O)[O-])=C1	REAL300018351843	0	45	-1.0	-53.59	390.38	8.49	-45.10
COC1=CC=CC([C@H](NCC2=NC3=C(CC(C)CC3)S2)C(=O)[O-])=C1	REAL300018351844	0	45	-1.0	-51.17	373.94	7.55	-43.62
CCC1=CN=C(CN[C@H](C(=O)[O-])C2=CC=CC(OC)=C2)S1	REAL300018351845	0	38	-1.0	-50.24	332.80	5.92	-44.32
COC1=CC=CC([C@H]([NH2+]C2CCC3COCCC3C2)C(=O)[O-])=C1	REAL300018351846	0	48	0.0	-31.47	349.35	7.73	-23.74
COC1=CC=CC([C@H]([NH2+]C2CC3(C2)COC(C)(C)C3)C(=O)[O-])=C1	REAL300018351847	0	48	0.0	-36.77	369.17	7.78	-28.99
COC1=CC=CC([C@H]([NH2+]C2CC3(C2)COC(C)C3)C(=O)[O-])=C1	REAL300018351848	0	45	0.0	-36.19	346.96	7.03	-29.16
COC1=CC=CC([C@H]([NH2+]C2CCOC3=CC=CC=C3C2)C(=O)[O-])=C1	REAL300018351849	0	45	0.0	-35.00	348.73	8.45	-26.55
COC1=CC=CC([C@H]([NH2+]C2CCCC3=C(C=CS3)C2)C(=O)[O-])=C1	REAL300018351850	0	44	0.0	-36.88	347.16	9.36	-27.52
COC1=CC=CC([C@H]([NH2+]CC2=C3C(=CC=C2)N=CN3C)C(=O)[O-])=C1	REAL300018351851	0	43	0.0	-34.41	343.29	9.46	-24.95
COC1=CC=CC([C@H]([NH2+]CC2=CC(OC)=CC=C2C)C(=O)[O-])=C1	REAL300018351852	0	44	0.0	-33.20	349.20	8.13	-25.07
COC1=CC=CC([C@H](NCC2=NOC(C3CCC3)=C2)C(=O)[O-])=C1	REAL300018351853	0	42	-1.0	-58.02	349.32	7.39	-50.63
COC1=CC=CC([C@H](NCC2=NOC(C3(C)CC3)=C2)C(=O)[O-])=C1	REAL300018351854	0	42	-1.0	-57.58	353.49	7.34	-50.24
COC1=CC=CC([C@H]([NH2+]CC2=CC(C)=CC(F)=C2)C(=O)[O-])=C1	REAL300018351855	0	40	0.0	-31.67	331.38	8.93	-22.74
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C)C(C)=C2C)C(=O)[O-])=C1	REAL300018351856	0	46	0.0	-30.46	354.44	9.95	-20.51
COC1=CC=CC([C@H](NCC2=CN=C3CCCCCN23)C(=O)[O-])=C1	REAL300018351857	0	46	-1.0	-49.30	360.61	7.51	-41.79
COC1=CC=C2SC(CN[C@H](C(=O)[O-])C3=CC(OC)=CC=C3)=CC2=C1	REAL300018351858	0	43	-1.0	-50.75	371.45	7.95	-42.80
COC1=CC=C2SC(C[NH2+][C@H](C(=O)[O-])C3=CC(OC)=CC=C3)=CC2=C1	REAL300018351858	1	44	0.0	-34.88	371.83	9.05	-25.83
COC1=CC=CC([C@H](NCC2=CC(C3=CC=CC=C3)=NO2)C(=O)[O-])=C1	REAL300018351859	0	42	-1.0	-54.94	360.89	8.35	-46.59
CCN1CCC2=CC(C[NH2+][C@H](C(=O)[O-])C3=CC=CC(OC)=C3)=CC=C21	REAL300018351860	0	49	0.0	-32.58	377.34	8.36	-24.22
COC1=CC=CC([C@H]([NH2+]C2CCC3(COC(C)(C)C3)CC2)C(=O)[O-])=C1	REAL300018351861	0	54	0.0	-35.46	394.13	8.63	-26.83
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(SC)C(Cl)=C2)C(=O)[O-])=C1	REAL300018351862	0	41	0.0	-32.72	358.21	9.64	-23.08
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C3CC3)C(C)=C2)C(=O)[O-])=C1	REAL300018351863	0	47	0.0	-31.93	371.93	10.85	-21.08
COC1=CC=CC([C@H]([NH2+]C2CCCC3=C(C=CC=C3OC)C2)C(=O)[O-])=C1	REAL300018351864	0	51	0.0	-37.52	382.43	9.55	-27.97
CCOC1=CC(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)=CC=N1	REAL300018351865	0	43	0.0	-33.44	353.84	5.87	-27.57
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C)C(C3CC3)=C2)C(=O)[O-])=C1	REAL300018351866	0	47	0.0	-32.03	371.34	10.86	-21.17
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(N3C=CC(C)=N3)C=C2C)C(=O)[O-])=C1	REAL300018351867	0	50	0.0	-34.96	398.63	10.50	-24.46
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C(F)(F)C(F)(F)F)C=C2)C(=O)[O-])=C1	REAL300018351868	0	43	0.0	-34.15	374.18	10.05	-24.10
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(N3C=C(Cl)C=N3)C=C2C)C(=O)[O-])=C1	REAL300018351869	0	47	0.0	-33.99	395.25	10.53	-23.46
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(N3C=C(Cl)C(C)=N3)C=C2)C(=O)[O-])=C1	REAL300018351870	0	47	0.0	-36.08	401.81	10.51	-25.57
COC1=CC=CC([C@H](NCC2=CN=C(C3CCOCC3)O2)C(=O)[O-])=C1	REAL300018351871	0	46	-1.0	-53.52	378.20	3.64	-49.88
COC1=CC=CC([C@H](NCC2=NOC(C3CC3)=C2)C(=O)[O-])=C1	REAL300018351872	0	39	-1.0	-57.36	333.20	6.92	-50.44
COC1=CC=CC([C@H]([NH2+]CC2=CC=C3OC(C)C(C)C3=C2)C(=O)[O-])=C1	REAL300018351873	0	48	0.0	-33.58	376.37	9.27	-24.31
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C)C(OC(F)F)=C2)C(=O)[O-])=C1	REAL300018351874	0	44	0.0	-31.40	362.31	8.50	-22.90
COC1=CC=CC([C@H]([NH2+]CC2=CC(C(C)C)=CC=C2O)C(=O)[O-])=C1	REAL300018351875	0	47	0.0	-34.11	372.77	7.54	-26.57
COC1=CC=CC([C@H]([NH2+]CC2=C(C)C(C(F)(F)F)=NN2)C(=O)[O-])=C1	REAL300018351876	0	40	0.0	-34.57	338.52	6.04	-28.53
COC1=CC=CC([C@H](NCC2=C(C)C(C(F)(F)F)=NN2)C(=O)[O-])=C1	REAL300018351876	1	39	-1.0	-46.89	343.91	5.11	-41.78
COC1=CC=CC([C@H]([NH2+]C2CCC3(CCC3)CC2)C(=O)[O-])=C1	REAL300018351877	0	47	0.0	-32.63	345.60	9.17	-23.46
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C)C(O)=C2)C(=O)[O-])=C1	REAL300018351878	0	41	0.0	-32.20	334.67	6.10	-26.10
COC1=CC=CC([C@H](NCC2=NC(C3CC3)=CS2)C(=O)[O-])=C1	REAL300018351879	0	39	-1.0	-50.10	340.26	6.40	-43.70
COC1=CC=CC([C@H](NCC2=CN(CC3CC3)N=N2)C(=O)[O-])=C1	REAL300018351880	0	42	-1.0	-57.60	353.00	6.01	-51.59
COC1=CC=CC([C@H]([NH2+]CC2=CC=C3CCOC3=C2)C(=O)[O-])=C1	REAL300018351881	0	42	0.0	-32.33	340.74	8.08	-24.25
COC1=CC=CC([C@H](NCC2=NC3=C(CCCC3)N2)C(=O)[O-])=C1	REAL300018351882	0	43	-1.0	-54.94	346.40	6.20	-48.74
COC1=CC=CC([C@H]([NH2+]CC2=CC=C3COCCC3=C2)C(=O)[O-])=C1	REAL300018351883	0	45	0.0	-32.61	356.67	8.28	-24.33
COC1=CC=CC([C@H]([NH2+]CC2=CN=CC(C3=CC=CN=C3)=C2)C(=O)[O-])=C1	REAL300018351884	0	45	0.0	-36.88	367.85	8.04	-28.84
COC1=CC=CC([C@H]([NH2+]C2CC(COCC3=CC=CC=C3)C2)C(=O)[O-])=C1	REAL300018351885	0	51	0.0	-36.00	405.91	10.08	-25.92
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(SC)=C2)C(=O)[O-])=C1	REAL300018351886	0	41	0.0	-31.43	345.12	9.24	-22.19
COC1=CC=CC([C@H]([NH2+]C2CCC3=CC(Cl)=CC=C3C2)C(=O)[O-])=C1	REAL300018351887	0	44	0.0	-36.58	358.52	10.27	-26.31
COC1=CC=CC([C@H]([NH2+]C2CC(C3=CC=CC=C3Br)C2)C(=O)[O-])=C1	REAL300018351888	0	44	0.0	-31.54	363.86	10.43	-21.11
COC1=CC=CC([C@H](NCC2=CC=C(CC3CC3)S2)C(=O)[O-])=C1	REAL300018351889	0	43	-1.0	-52.25	369.82	9.44	-42.81
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(CC3CC3)S2)C(=O)[O-])=C1	REAL300018351889	1	44	0.0	-31.85	368.18	10.42	-21.43
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OC3CC3)C=C2)C(=O)[O-])=C1	REAL300018351890	0	45	0.0	-33.95	363.52	9.14	-24.81
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OC(F)(F)F)C=C2F)C(=O)[O-])=C1	REAL300018351891	0	41	0.0	-29.77	356.44	8.03	-21.74
COC1=CC=CC([C@H](NCC2=CC=C(OC(F)(F)F)C=C2F)C(=O)[O-])=C1	REAL300018351891	1	40	-1.0	-48.59	357.50	7.00	-41.59
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(C(F)(F)C(F)(F)F)=C2)C(=O)[O-])=C1	REAL300018351892	0	43	0.0	-32.57	376.10	10.11	-22.46
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(N3C=CN=C3C)C=C2C)C(=O)[O-])=C1	REAL300018351893	0	50	0.0	-36.05	397.49	11.24	-24.81
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(N3C=NC(C)=C3C)C=C2)C(=O)[O-])=C1	REAL300018351894	0	50	0.0	-38.15	400.72	11.78	-26.37
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C3CC3)C(C3CC3)=C2)C(=O)[O-])=C1	REAL300018351895	0	51	0.0	-32.08	399.33	12.26	-19.82
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(CC[NH+](C)C)C=C2)C(=O)[O-])=C1	REAL300018351896	0	52	1.0	-68.67	403.82	10.93	-57.74
COC1=CC=CC([C@H](NCC2=C(C)C3=CC(F)=CC=C3O2)C(=O)[O-])=C1	REAL300018351897	0	42	-1.0	-49.18	357.30	8.32	-40.86
COC1=CC=CC([C@H]([NH2+]C(C)CC2=CC=C(Cl)C=C2F)C(=O)[O-])=C1	REAL300018351898	0	43	0.0	-33.63	357.12	10.36	-23.27
COC1=CC=CC([C@H](NCC2=CC(C3=CC=CC=C3)=NN2C)C(=O)[O-])=C1	REAL300018351899	0	46	-1.0	-48.27	384.61	8.24	-40.03
CCCN1C=CC(CN[C@H](C(=O)[O-])C2=CC=CC(OC)=C2)=N1	REAL300018351900	0	42	-1.0	-56.65	350.42	6.46	-50.19
COC1=CC=CC([C@H](NCC2=NN(C(C)C)C=C2)C(=O)[O-])=C1	REAL300018351901	0	42	-1.0	-56.04	346.55	6.22	-49.82
COC1=CC=CC([C@H]([NH2+]CC2=CN=CC(C(C)(C)C)=C2)C(=O)[O-])=C1	REAL300018351902	0	48	0.0	-32.48	376.30	8.73	-23.75
COC1=CC=CC([C@H](NCC2=NN(CC(F)(F)F)C=C2)C(=O)[O-])=C1	REAL300018351903	0	39	-1.0	-59.24	346.79	6.19	-53.05
COC1=CC=CC([C@H]([NH2+]CC2=NN(CC(F)(F)F)C=C2)C(=O)[O-])=C1	REAL300018351903	1	40	0.0	-40.27	345.26	7.24	-33.03
COC1=CC=CC([C@H](NCC2=NC3=C(CCCC3)N2C)C(=O)[O-])=C1	REAL300018351904	0	46	-1.0	-56.97	366.76	7.78	-49.19
COC1=CC=CC([C@H](NCC2=CC3=CC=CC=C3C=N2)C(=O)[O-])=C1	REAL300018351905	0	41	-1.0	-60.12	347.08	7.60	-52.52
COC1=CC=CC([C@H](NCC2=CC=C(C)C(OC)=N2)C(=O)[O-])=C1	REAL300018351906	0	42	-1.0	-57.81	351.94	4.59	-53.22
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(C(F)F)=C2F)C(=O)[O-])=C1	REAL300018351907	0	40	0.0	-31.56	341.57	9.10	-22.46
COC1=CC=CC([C@H](NCC2=CC=CC(C(F)F)=C2F)C(=O)[O-])=C1	REAL300018351907	1	39	-1.0	-52.43	340.48	8.07	-44.36
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC3=C2COCC3)C(=O)[O-])=C1	REAL300018351908	0	45	0.0	-31.82	351.61	8.22	-23.60
CCOC1=CC=C(Cl)C=C1C[NH2+][C@H](C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018351909	0	44	0.0	-29.34	369.69	8.97	-20.37
CCOC1=CC=C(Cl)C=C1CN[C@H](C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018351909	1	43	-1.0	-54.27	371.56	7.99	-46.28
COC1=CC=CC([C@H](NCC2=CC3=C(CCCC3)O2)C(=O)[O-])=C1	REAL300018351910	0	43	-1.0	-51.72	348.79	7.94	-43.78
CCC(C)N1N=CC=C1CN[C@H](C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018351911	0	45	-1.0	-48.51	365.31	6.94	-41.57
COC1=CC=CC([C@H]([NH2+]CC2=CN(C3CCCCC3)N=C2)C(=O)[O-])=C1	REAL300018351912	0	50	0.0	-35.36	389.54	9.28	-26.08
COC1=CC=CC([C@H](NCC2=CN(C3CCCCC3)N=C2)C(=O)[O-])=C1	REAL300018351912	1	49	-1.0	-53.76	389.30	8.25	-45.51
COC1=CC=CC([C@H]([NH2+]C2CC3CCCCC3C2)C(=O)[O-])=C1	REAL300018351913	0	47	0.0	-31.94	347.46	9.36	-22.58
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(C(C)(C)C)=C2OC)C(=O)[O-])=C1	REAL300018351914	0	53	0.0	-27.45	396.61	9.91	-17.54
COC1=CC=CC([C@H](NCC2=CC=CC(C(C)(C)C)=C2OC)C(=O)[O-])=C1	REAL300018351914	1	52	-1.0	-51.63	398.51	8.83	-42.80
COC1=CC=CC([C@H](NCC2=NC(Br)=CN2C)C(=O)[O-])=C1	REAL300018351915	0	36	-1.0	-58.21	325.97	6.05	-52.16
COC1=CC=CC([C@H]([NH2+]CC2=CN=C(OC)C=C2C)C(=O)[O-])=C1	REAL300018351916	0	43	0.0	-33.52	345.24	5.49	-28.03
COC1=CC=CC([C@H](NCC2=NC3=CC=CC=C3S2)C(=O)[O-])=C1	REAL300018351917	0	38	-1.0	-51.31	336.18	6.57	-44.74
COC1=CC=CC(C2CC([NH2+][C@H](C(=O)[O-])C3=CC=CC(OC)=C3)C2)=C1	REAL300018351918	0	48	0.0	-35.17	378.33	9.26	-25.91
COC1=CC=CC([C@H]([NH2+]C2CC(C3=NC(C)=NO3)C2)C(=O)[O-])=C1	REAL300018351919	0	42	0.0	-38.73	344.14	5.68	-33.05
COC1=CC=CC([C@H]([NH2+]C2CC(C3CCOCC3)C2)C(=O)[O-])=C1	REAL300018351920	0	48	0.0	-36.08	366.45	7.94	-28.14
CCCN1C=NC=C1CN[C@H](C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018351921	0	42	-1.0	-47.82	341.87	8.00	-39.82
COC1=CC=CC([C@H]([NH2+]CC=CC2=CC=C3OCOC3=C2)C(=O)[O-])=C1	REAL300018351922	0	44	0.0	-37.81	360.06	8.11	-29.70
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(CC3CCC3)C=C2)C(=O)[O-])=C1	REAL300018351923	0	50	0.0	-31.73	396.04	11.75	-19.98
COC1=CC=CC([C@H]([NH2+]C(C)CC2=CC=C(OC)C=C2C)C(=O)[O-])=C1	REAL300018351924	0	50	0.0	-37.76	383.25	9.20	-28.56
CCC1=C(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=NN1CC	REAL300018351925	0	46	0.0	-32.84	362.32	8.09	-24.75
CCC1=C(CN[C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=NN1CC	REAL300018351925	1	45	-1.0	-51.04	362.24	6.91	-44.13
COC1=CC=CC([C@H]([NH2+]CC2=C(C)OC=C2C(F)(F)F)C(=O)[O-])=C1	REAL300018351926	0	40	0.0	-35.38	342.29	7.95	-27.43
COC1=CC=CC([C@H](NCC2=C(C)OC=C2C(F)(F)F)C(=O)[O-])=C1	REAL300018351926	1	39	-1.0	-57.16	346.64	6.94	-50.22
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(C(C)(F)F)=C2)C(=O)[O-])=C1	REAL300018351927	0	43	0.0	-32.16	358.10	9.75	-22.41
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C(=O)[O-])=C1	REAL300018351928	0	43	0.0	-33.89	365.90	8.95	-24.94
COC1=CC=CC([C@H]([NH2+]C(C)CCC2=CC=C(OC)C=C2C)C(=O)[O-])=C1	REAL300018351929	0	53	0.0	-35.41	405.30	10.06	-25.35
COC1=CC=CC([C@H]([NH2+]C2CC3CCCCCC3C2)C(=O)[O-])=C1	REAL300018351930	0	50	0.0	-32.45	356.83	9.76	-22.69
COC1=CC=CC([C@H]([NH2+]C2CCC(C)C3=CC=CC=C3C2)C(=O)[O-])=C1	REAL300018351931	0	50	0.0	-37.20	372.75	10.68	-26.52
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C3=CSC=C3)C=C2)C(=O)[O-])=C1	REAL300018351932	0	44	0.0	-33.48	370.49	10.66	-22.82
CCOC1=CC(CCC(C)[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)=CC=C1O	REAL300018351933	0	54	0.0	-37.39	421.95	8.33	-29.06
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC3=CC(Cl)=CC=C32)C(=O)[O-])=C1	REAL300018351934	0	43	0.0	-31.41	362.56	10.87	-20.54
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OC3=CC=CC(Cl)=C3)C=C2)C(=O)[O-])=C1	REAL300018351935	0	48	0.0	-34.38	408.40	11.53	-22.85
COC1=CC=CC(OC2=CC=C(C[NH2+][C@H](C(=O)[O-])C3=CC=CC(OC)=C3)C=C2)=C1	REAL300018351936	0	52	0.0	-37.15	421.19	10.32	-26.83
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OC3=CC=CC=C3OC)C=C2)C(=O)[O-])=C1	REAL300018351937	0	52	0.0	-35.90	422.27	10.95	-24.95
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(SC(F)(F)F)=C2)C(=O)[O-])=C1	REAL300018351938	0	41	0.0	-32.98	361.30	9.69	-23.29
COC1=CC=CC([C@H]([NH2+]CC2=CC=C3CCOCC3=C2)C(=O)[O-])=C1	REAL300018351939	0	45	0.0	-33.75	358.54	8.30	-25.45
COC1=CC=CC([C@H]([NH2+]CC2=C(C)C3=CC=C(F)C=C3S2)C(=O)[O-])=C1	REAL300018351940	0	43	0.0	-34.56	364.12	10.33	-24.23
COC1=CC=CC([C@H]([NH2+]CC2=CC(C3=CC=NC=C3)=NN2)C(=O)[O-])=C1	REAL300018351941	0	43	0.0	-36.81	357.58	6.34	-30.47
COC1=CC=CC([C@H](NCC2=CC(C3=CC=NC=C3)=NN2)C(=O)[O-])=C1	REAL300018351941	1	42	-1.0	-47.22	359.13	5.28	-41.94
CCC1=CC=C(CN[C@H](C(=O)[O-])C2=CC=CC(OC)=C2)N=C1	REAL300018351942	0	41	-1.0	-54.14	342.41	6.71	-47.43
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OC)C(OCCO)=C2)C(=O)[O-])=C1	REAL300018351943	0	49	0.0	-38.89	394.96	5.21	-33.68
COC1=CC=CC([C@H]([NH2+]CC2=CC3=CN=CC=C3C=C2)C(=O)[O-])=C1	REAL300018351944	0	42	0.0	-36.37	345.90	8.70	-27.67
COC1=CC=CC([C@H]([NH2+]CC2=C3OC(C)=CC3=CC=C2)C(=O)[O-])=C1	REAL300018351945	0	43	0.0	-29.59	354.12	9.38	-20.21
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C(F)(F)F)C=C2F)C(=O)[O-])=C1	REAL300018351946	0	40	0.0	-37.11	348.14	9.28	-27.83
COC1=CC=CC([C@H](NCC2=CC=C(C(F)(F)F)C=C2F)C(=O)[O-])=C1	REAL300018351946	1	39	-1.0	-48.42	350.24	8.22	-40.20
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OC(C)C)C(F)=C2)C(=O)[O-])=C1	REAL300018351947	0	47	0.0	-34.54	380.41	9.16	-25.38
COC1=CC=CC([C@H](NCC2=CC(C)=NN2C2CCCC2)C(=O)[O-])=C1	REAL300018351948	0	49	-1.0	-46.89	390.94	8.17	-38.72
COC1=CC=CC([C@H]([NH2+]CC2=CC=NN2CC(F)F)C(=O)[O-])=C1	REAL300018351949	0	40	0.0	-33.59	336.96	6.85	-26.74
COC1=CC=CC([C@H](NCC2=CC=NN2CC(F)F)C(=O)[O-])=C1	REAL300018351949	1	39	-1.0	-44.42	334.36	5.91	-38.51
COC1=CC=CC([C@H]([NH2+]CC2=CC3=C[NH+]=CC=C3N2)C(=O)[O-])=C1	REAL300018351950	0	41	1.0	-68.05	333.01	6.83	-61.22
COC1=CC=CC([C@H]([NH2+]CC2=CN(C3=CC=CC(F)=C3)N=C2)C(=O)[O-])=C1	REAL300018351951	0	44	0.0	-36.08	368.81	9.48	-26.60
COC1=CC=CC([C@H](NCC2=CN(C3=CC=CC(F)=C3)N=C2)C(=O)[O-])=C1	REAL300018351951	1	43	-1.0	-52.92	370.95	8.52	-44.40
COC1=CC=CC([C@H](NCC2=NN(C3CCC3)C=C2)C(=O)[O-])=C1	REAL300018351952	0	43	-1.0	-60.45	352.06	6.77	-53.68
COC1=CC=CC([C@H](NCC2=NN(CC(F)F)C=C2)C(=O)[O-])=C1	REAL300018351953	0	39	-1.0	-59.40	340.76	6.02	-53.38
COC1=CC=CC([C@H]([NH2+]CC2=NN(CC(F)F)C=C2)C(=O)[O-])=C1	REAL300018351953	1	40	0.0	-36.80	340.37	7.02	-29.78
COC1=CC=CC([C@H](NCC2=NN(C3CC3(F)F)C=C2)C(=O)[O-])=C1	REAL300018351954	0	40	-1.0	-60.53	349.36	6.56	-53.97
COC1=CC=CC([C@H]([NH2+]CC2=NN(C3CC3(F)F)C=C2)C(=O)[O-])=C1	REAL300018351954	1	41	0.0	-39.03	348.89	7.61	-31.42
COC1=CC=CC([C@H]([NH2+]C2CC3CCCC(C3)C2)C(=O)[O-])=C1	REAL300018351955	0	47	0.0	-34.31	338.43	9.00	-25.31
COC1=CC=CC([C@H](NCC2=NN(C3CCCC3)C=C2)C(=O)[O-])=C1	REAL300018351956	0	46	-1.0	-55.67	369.24	7.47	-48.20
COC1=CC=CC([C@H]([NH2+]CC2=C3OC=CC3=C(F)C=C2)C(=O)[O-])=C1	REAL300018351957	0	40	0.0	-31.23	336.74	8.56	-22.67
COC1=CC=CC([C@H]([NH2+]CC2=C3OC=CC3=CC(Cl)=C2)C(=O)[O-])=C1	REAL300018351958	0	40	0.0	-31.02	348.96	9.06	-21.96
COC1=CC=CC(CN2CCC([NH2+][C@H](C(=O)[O-])C3=CC=CC(OC)=C3)CC2)=C1	REAL300018351959	0	56	0.0	-35.21	424.44	8.01	-27.20
COC1=CC=C2SC(CN[C@H](C(=O)[O-])C3=CC(OC)=CC=C3)=NC2=C1	REAL300018351960	0	42	-1.0	-52.74	365.81	5.92	-46.82
COC1=CC=CC([C@H]([NH2+]CC2=CN=C3C=C(Br)C=CN23)C(=O)[O-])=C1	REAL300018351961	0	40	0.0	-33.32	353.06	9.28	-24.04
COC1=CC=CC([C@H](NCC2=NN(C)C(C3=CC=CO3)=C2)C(=O)[O-])=C1	REAL300018351962	0	43	-1.0	-59.73	367.56	6.50	-53.23
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C3CCCCC3)C=C2)C(=O)[O-])=C1	REAL300018351963	0	53	0.0	-30.96	404.83	11.98	-18.98
COC1=CC=CC([C@H]([NH2+]CC2=CN(C3CCC3)N=C2C)C(=O)[O-])=C1	REAL300018351964	0	47	0.0	-32.27	372.70	8.59	-23.68
COC1=CC=CC([C@H](NCC2=CN(C3CCC3)N=C2C)C(=O)[O-])=C1	REAL300018351964	1	46	-1.0	-52.31	372.71	7.57	-44.74
COC1=CC=CC([C@H]([NH2+]CC=CC2=CC=CC=C2OC)C(=O)[O-])=C1	REAL300018351965	0	45	0.0	-34.03	364.30	8.87	-25.16
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C3=CC=CC=N3)N=C2)C(=O)[O-])=C1	REAL300018351966	0	45	0.0	-37.17	374.07	8.57	-28.60
COC1=CC=CC([C@H](NCC2=CC(C3=CC=CO3)=NN2C)C(=O)[O-])=C1	REAL300018351967	0	43	-1.0	-50.00	367.96	6.46	-43.54
COC1=CC=CC([C@H]([NH2+]C2CCCN(C(C)(C)C)C2)C(=O)[O-])=C1	REAL300018351968	0	51	0.0	-29.71	367.64	6.70	-23.01
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(CC3=CC=CC=C3)C=C2)C(=O)[O-])=C1	REAL300018351969	0	50	0.0	-32.99	405.77	12.63	-20.36
COC1=CC=CC([C@H]([NH2+]C2CC(C3=CC=C(OC(F)(F)F)C=C3)C2)C(=O)[O-])=C1	REAL300018351970	0	48	0.0	-35.59	393.02	9.70	-25.89
COC1=CC=CC([C@H](NCC2=CC(C3=CC=CC=C3)=CC=N2)C(=O)[O-])=C1	REAL300018351971	0	45	-1.0	-58.72	375.52	8.77	-49.95
COC1=CC=CC([C@H]([NH2+]C2CCC(C3=CC=C(C)C=C3)CC2)C(=O)[O-])=C1	REAL300018351972	0	53	0.0	-30.78	393.99	11.90	-18.88
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(CF)C=C2)C(=O)[O-])=C1	REAL300018351973	0	40	0.0	-33.59	330.96	8.99	-24.60
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(OC(F)(F)F)C(Cl)=C2)C(=O)[O-])=C1	REAL300018351974	0	41	0.0	-35.46	365.01	8.52	-26.94
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(C3CC(F)(F)C3(F)F)=C2)C(=O)[O-])=C1	REAL300018351975	0	47	0.0	-37.05	392.14	11.02	-26.03
COC1=CC=CC([C@H]([NH2+]CC2=CC=C3SC=CC3=C2)C(=O)[O-])=C1	REAL300018351976	0	40	0.0	-33.81	341.81	9.58	-24.23
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(C3=CC=NC=C3)C=C2)C(=O)[O-])=C1	REAL300018351977	0	46	0.0	-36.24	374.34	9.90	-26.34
COC1=CC=CC([C@H]([NH2+]C(C)CC2=CN(C)N=C2)C(=O)[O-])=C1	REAL300018351978	0	43	0.0	-35.35	342.69	7.26	-28.09
COC1=CC=CC([C@H]([NH2+]C2CC3CC=CCC3C2)C(=O)[O-])=C1	REAL300018351979	0	45	0.0	-32.97	341.03	9.36	-23.61
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC(C)=C2C(F)(F)F)C(=O)[O-])=C1	REAL300018351980	0	43	0.0	-36.62	349.76	9.85	-26.77
C=CCN1C=C(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=N1	REAL300018351981	0	41	0.0	-36.74	340.71	7.42	-29.32
C=CCN1C=C(CN[C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=N1	REAL300018351981	1	40	-1.0	-55.22	343.08	6.40	-48.82
COC1=CC=CC([C@H]([NH2+]CC2=CC3=NNC=C3C=C2)C(=O)[O-])=C1	REAL300018351982	0	40	0.0	-35.74	331.14	6.94	-28.80
CCC(C)C1=CC=C(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)C=C1	REAL300018351983	0	49	0.0	-31.65	383.57	10.82	-20.83
COC1=CC=CC([C@H]([NH2+]C2CCC3(C2)CCOCC3)C(=O)[O-])=C1	REAL300018351984	0	48	0.0	-34.98	348.29	7.22	-27.76
COC1=CC=CC([C@H](NCC2=NC=C(CC3=CC=CC=C3)N2C)C(=O)[O-])=C1	REAL300018351985	0	49	-1.0	-60.36	406.62	9.75	-50.61
COC1=CC=CC([C@H]([NH2+]CC2=CC=CC3=C2CCCC3)C(=O)[O-])=C1	REAL300018351986	0	47	0.0	-29.85	358.30	10.53	-19.32
COC1=CC=CC([C@H]([NH2+]CC(C)=CC2=CC(F)=CC(F)=C2)C(=O)[O-])=C1	REAL300018351987	0	44	0.0	-35.30	362.82	10.06	-25.24
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(Br)C(F)=C2OC)C(=O)[O-])=C1	REAL300018351988	0	41	0.0	-29.80	359.35	8.23	-21.57
COC1=CC=CC([C@H](NCC2=CC=C(Br)C(F)=C2OC)C(=O)[O-])=C1	REAL300018351988	1	40	-1.0	-48.18	361.16	7.24	-40.94
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(N3C=CN=N3)C=C2)C(=O)[O-])=C1	REAL300018351989	0	43	0.0	-40.10	357.27	8.14	-31.96
COC1=CC=CC([C@H]([NH2+]CC2=C(C)C3=CC=CC=C3C=C2)C(=O)[O-])=C1	REAL300018351990	0	46	0.0	-32.44	362.33	10.92	-21.52
COC1=CC=CC([C@H]([NH2+]CC2=CN(C(C)(C)C)N=C2C(C)C)C(=O)[O-])=C1	REAL300018351991	0	55	0.0	-31.25	430.07	9.87	-21.38
COC1=CC=CC([C@H](NCC2=CN(C(C)(C)C)N=C2C(C)C)C(=O)[O-])=C1	REAL300018351991	1	54	-1.0	-52.70	429.84	8.85	-43.85
COC1=CC=CC([C@H]([NH2+]CC2=CC=C3NC=CC3=C2OC)C(=O)[O-])=C1	REAL300018351992	0	45	0.0	-29.79	364.50	7.61	-22.18
COC1=CC=CC([C@H](NCC2=CC=C3NC=CC3=C2OC)C(=O)[O-])=C1	REAL300018351992	1	44	-1.0	-57.47	365.76	6.59	-50.88
COC1=CC=CC([C@H]([NH2+]CC2=CC=C(N3CCC(O)C3)C=C2)C(=O)[O-])=C1	REAL300018351993	0	50	0.0	-34.64	392.49	5.24	-29.40
CCCN1N=CC(C[NH2+][C@H](C(=O)[O-])C2=CC=CC(OC)=C2)=C1C	REAL300018351994	0	46	0.0	-35.15	367.64	8.03	-27.12
CCCN1N=CC(CN[C@H](C(=O)[O-])C2=CC=CC(OC)=C2)=C1C	REAL300018351994	1	45	-1.0	-55.16	367.79	7.09	-48.07
COC1=CC=CC([C@H]([NH2+]CC2=CN=C(N3C=CC=N3)C(C)=C2)C(=O)[O-])=C1	REAL300018351995	0	46	0.0	-37.32	374.54	9.50	-27.82
COC1=CC=CC([C@H]([NH2+]C2CCC2CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300018351996	0	47	0.0	-33.21	372.91	10.83	-22.38
CCCN1N=C(C)C=C1CN[C@H](C(=O)[O-])C1=CC=CC(OC)=C1	REAL300018351997	0	45	-1.0	-48.66	371.60	6.99	-41.67
COC1=CC=CC([C@H](NCC2=CN=C(C(C)(C)C)O2)C(=O)[O-])=C1	REAL300018351998	0	44	-1.0	-50.10	363.71	4.61	-45.49
O=C([O-])C(CC1CCCCC1)[NH2+]CC1=CN(C2=CC=C(F)C(Cl)=C2)N=N1	REAL300018351999	0	48	0.0	-41.00	390.51	10.13	-30.87
O=C([O-])C(CC1CCCCC1)[NH2+]CC1=CC(Cl)=CC2=C1OCC2	REAL300018352000	0	47	0.0	-29.02	369.66	10.16	-18.86
CC1(C)CC([NH2+]C(CC2CCOCC2)C(=O)[O-])CC(C)(C)C1	REAL300018353254	0	55	0.0	-36.21	378.10	8.71	-27.50
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCC2=CC(Br)=CC=C2C1	REAL300018353255	0	47	0.0	-37.77	364.29	9.35	-28.42
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353256	0	53	0.0	-35.39	390.47	9.65	-25.74
COC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C(Cl)=C1OC	REAL300018353257	0	48	0.0	-38.47	378.14	6.90	-31.57
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(C2=CC=CS2)C=C1	REAL300018353258	0	47	0.0	-35.58	373.12	9.81	-25.77
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=CC=CC=C2S1	REAL300018353259	0	43	0.0	-32.75	346.00	8.80	-23.95
CC(C)OC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353260	0	50	0.0	-33.86	376.75	8.14	-25.72
CCCCCCCOC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353261	0	62	0.0	-35.23	467.51	11.43	-23.80
CC(C[NH2+]C(CC1CCOCC1)C(=O)[O-])CC1=CC=C(C(C)(C)C)C=C1	REAL300018353262	0	61	0.0	-35.77	439.95	11.76	-24.01
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=C2NC=CC2=CC=C1	REAL300018353263	0	44	0.0	-31.67	336.57	7.22	-24.45
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CSC([N+](=O)[O-])=C1	REAL300018353264	0	39	0.0	-39.14	327.02	7.19	-31.95
CC(C)CC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353265	0	52	0.0	-33.97	389.76	9.95	-24.02
CC1=CC=C(C2=CC=CC(C[NH2+]C(CC3CCOCC3)C(=O)[O-])=C2)C=C1	REAL300018353266	0	53	0.0	-35.31	404.24	11.35	-23.96
COC1=CC=C(Br)C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353267	0	44	0.0	-29.61	353.50	7.14	-22.47
COC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300018353268	0	46	0.0	-51.31	363.82	8.16	-43.15
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC(Cl)=CC(Cl)=C1	REAL300018353269	0	40	0.0	-35.78	342.08	8.28	-27.50
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353270	0	53	0.0	-33.89	402.20	11.43	-22.46
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC(OC(F)F)=C1	REAL300018353271	0	44	0.0	-37.40	345.01	6.77	-30.63
CCOC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1OCC	REAL300018353272	0	54	0.0	-38.87	410.75	8.47	-30.40
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300018353273	0	43	0.0	-42.02	360.52	8.68	-33.34
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(F)C=C1Br	REAL300018353274	0	40	0.0	-33.97	324.54	7.69	-26.28
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C2OC(F)(F)OC2=C1	REAL300018353275	0	43	0.0	-42.25	345.74	6.45	-35.80
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC(OC(F)(F)F)=C1	REAL300018353276	0	44	0.0	-36.96	351.75	6.99	-29.97
CS(=O)(=O)C1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353277	0	46	0.0	-42.19	366.47	4.72	-37.47
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353278	0	54	0.0	-36.46	416.82	10.33	-26.13
CC(CCOCC1=CC=CC=C1)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353279	0	53	0.0	-34.02	393.57	8.88	-25.14
O=C([O-])C(CC1CCOCC1)[NH2+]C1CC(C2=CC=C(Cl)C=C2)C1	REAL300018353280	0	47	0.0	-37.53	361.88	9.45	-28.08
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1	REAL300018353281	0	50	0.0	-35.52	396.69	11.13	-24.39
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1	REAL300018353282	0	50	0.0	-35.04	396.69	11.12	-23.92
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(C2=CC=CC(C(F)(F)F)=C2)O1	REAL300018353283	0	50	0.0	-42.14	407.58	10.32	-31.82
O=C([O-])C(CC1CCOCC1)NCC1=CC=C(C2=CC=CC(C(F)(F)F)=C2)O1	REAL300018353283	1	49	-1.0	-49.78	407.35	9.03	-40.75
CN1C2=CC=CC=C2N=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353284	0	46	0.0	-41.54	352.56	7.69	-33.85
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C2OCCC2=C1	REAL300018353285	0	45	0.0	-36.62	344.18	7.26	-29.36
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(N2CCCC2)N=C1	REAL300018353286	0	51	0.0	-38.09	382.21	7.34	-30.75
CS(=O)(=O)NC1=CC=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353287	0	48	0.0	-43.12	382.19	3.98	-39.14
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=C2C=CNC2=CC=C1	REAL300018353288	0	44	0.0	-33.18	335.87	7.18	-26.00
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C2C=CNC2=C1	REAL300018353289	0	44	0.0	-36.13	339.98	7.28	-28.85
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC2=C1OC(F)(F)O2	REAL300018353290	0	43	0.0	-42.63	345.31	6.29	-36.34
CC1(C)CCC2=CC(C[NH2+]C(CC3CCOCC3)C(=O)[O-])=CC=C2O1	REAL300018353291	0	54	0.0	-34.33	396.76	9.17	-25.16
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353292	0	55	0.0	-35.40	385.90	9.87	-25.53
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1	REAL300018353293	0	49	0.0	-35.87	375.36	8.99	-26.88
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1	REAL300018353294	0	49	0.0	-38.06	378.04	8.92	-29.14
C[NH+]1CCN(C2=CC=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])C=C2)CC1	REAL300018353295	0	58	1.0	-73.37	420.41	8.51	-64.86
CN1CCN(C2=CC=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])C=C2)CC1	REAL300018353295	1	57	0.0	-34.76	415.35	6.06	-28.70
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1	REAL300018353296	0	49	0.0	-39.88	389.79	5.79	-34.09
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCN(C2=CN=CC=N2)CC1	REAL300018353297	0	50	0.0	-40.73	367.30	5.23	-35.50
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1	REAL300018353298	0	55	0.0	-36.53	411.46	8.51	-28.02
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCN(CC2=CC=CC=N2)CC1	REAL300018353299	0	54	0.0	-36.00	394.87	5.94	-30.06
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1	REAL300018353300	0	47	0.0	-40.07	371.00	8.47	-31.60
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1	REAL300018353301	0	47	0.0	-40.94	384.18	9.00	-31.94
CC(C)(C)N1C=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=N1	REAL300018353302	0	49	0.0	-34.78	371.05	7.25	-27.53
CC1=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CC(C)=C1OCC1=CC=CC=N1	REAL300018353303	0	59	0.0	-37.11	451.98	10.44	-26.67
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(OCC(F)(F)F)C=C1	REAL300018353304	0	47	0.0	-38.23	376.68	7.88	-30.35
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300018353305	0	60	1.0	-69.97	437.54	10.16	-59.81
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1	REAL300018353306	0	47	0.0	-33.24	393.20	10.55	-22.69
COC1=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CC=C1OCC(F)(F)F	REAL300018353307	0	51	0.0	-41.72	406.31	7.93	-33.79
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CN=C(N2CCCC2)N=C1	REAL300018353308	0	50	0.0	-38.92	377.32	7.31	-31.61
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1	REAL300018353309	0	53	0.0	-40.24	414.76	8.78	-31.46
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1	REAL300018353310	0	53	0.0	-37.65	409.79	8.78	-28.87
C[NH+](C)CCOC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353311	0	56	1.0	-68.24	414.02	8.87	-59.37
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(N2C=CC(C(F)(F)F)=N2)C=C1	REAL300018353312	0	50	0.0	-43.82	405.28	9.36	-34.46
COCCOC1=CC=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353313	0	51	0.0	-38.60	390.74	6.69	-31.91
COC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1Cl	REAL300018353314	0	44	0.0	-35.65	353.82	7.28	-28.37
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=CC(Br)=CC=C2OC1	REAL300018353315	0	46	0.0	-36.17	375.99	8.39	-27.78
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=CC(Cl)=CC(Cl)=C2OC1	REAL300018353316	0	46	0.0	-36.80	384.67	8.75	-28.05
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CSC(C2=CC=CC=N2)=N1	REAL300018353317	0	45	0.0	-43.73	366.40	6.27	-37.46
COC1=NC=C(Br)C=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353318	0	43	0.0	-34.34	352.87	4.56	-29.78
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(Br)C=N1	REAL300018353319	0	39	0.0	-39.41	324.58	6.19	-33.22
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CN=C(N2CCOCC2)S1	REAL300018353320	0	49	0.0	-36.05	382.30	4.58	-31.47
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC2=NC=CC=C12	REAL300018353321	0	45	0.0	-36.64	341.38	7.44	-29.20
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC(OCC(F)(F)F)=C1	REAL300018353322	0	47	0.0	-40.60	379.55	7.96	-32.64
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC2=C1OCCO2	REAL300018353323	0	46	0.0	-35.31	348.68	6.40	-28.91
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC2=C1OCCCO2	REAL300018353324	0	49	0.0	-39.70	368.44	7.30	-32.40
O=C([O-])C(CC1CCOCC1)[NH2+]C1CC(C2=CC=CC(Cl)=C2)C1	REAL300018353325	0	47	0.0	-39.10	363.97	9.55	-29.55
O=C([O-])C(CC1CCOCC1)[NH2+]C1CC(C2=CC=CC=C2Cl)C1	REAL300018353326	0	47	0.0	-33.52	361.01	9.45	-24.07
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1	REAL300018353327	0	48	0.0	-38.69	375.30	8.63	-30.06
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CN=C(N2CCOCC2)N=C1	REAL300018353328	0	51	0.0	-40.06	386.81	5.66	-34.40
CCCOC1=CC=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353329	0	50	0.0	-37.34	381.47	8.29	-29.05
C#CCCOC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353330	0	49	0.0	-35.25	384.42	8.74	-26.51
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC(C2=CC=CC=C2)=CS1	REAL300018353331	0	47	0.0	-32.76	371.80	9.78	-22.98
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(F)C(C2=CC=CS2)=C1	REAL300018353332	0	47	0.0	-35.25	382.84	10.12	-25.13
CC1=C2C=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])C=NC2=NN1	REAL300018353333	0	45	0.0	-42.53	351.69	5.78	-36.75
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC(OC2CCCC2)=C1	REAL300018353334	0	54	0.0	-35.98	400.62	9.43	-26.55
CN(C)C1=NC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])S1	REAL300018353335	0	44	0.0	-35.35	350.24	6.18	-29.17
CC(C)OC1=CC=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353336	0	50	0.0	-34.24	376.00	8.09	-26.15
CC1=CC=C(C2=NC(C[NH2+]C(CC3CCOCC3)C(=O)[O-])=CS2)C=C1	REAL300018353337	0	49	0.0	-37.99	392.39	8.81	-29.18
CC(C)C1=NC(CNC(CC2CCOCC2)C(=O)[O-])=CS1	REAL300018353338	0	44	-1.0	-44.54	354.61	6.59	-37.95
CC(C)C1=NC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CS1	REAL300018353338	1	45	0.0	-36.65	353.90	6.38	-30.27
O=C([O-])C(CC1CCOCC1)NCC1=CSC(C2CC2)=N1	REAL300018353339	0	42	-1.0	-44.43	343.15	6.83	-37.60
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CSC(C2CC2)=N1	REAL300018353339	1	43	0.0	-37.27	342.59	6.57	-30.70
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC(OCC2=CC=CC=C2F)=C1	REAL300018353340	0	54	0.0	-36.45	420.74	10.64	-25.81
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CSC(COC2=CC=CC=C2)=N1	REAL300018353341	0	50	0.0	-40.82	404.73	7.74	-33.08
CC(CCC1=CC=CC(F)=C1)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353342	0	49	0.0	-39.06	370.25	9.56	-29.50
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353343	0	52	0.0	-40.29	403.86	10.52	-29.77
CC1=CC=C(CCC(C)[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353344	0	52	0.0	-35.91	385.24	10.17	-25.74
CC(C1=CC=CC=C1)N1CCC([NH2+]C(CC2CCOCC2)C(=O)[O-])C1	REAL300018353345	0	55	0.0	-37.00	402.77	8.01	-28.99
CC1=CC=C(OCC2=NC(C[NH2+]C(CC3CCOCC3)C(=O)[O-])=CS2)C=C1	REAL300018353346	0	53	0.0	-39.83	423.97	8.32	-31.51
CC(C)=CCOC1=CC=C(CCC(C)[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353347	0	63	0.0	-36.38	465.92	11.57	-24.81
CC(C)(C)C1=NC(CNC(CC2CCOCC2)C(=O)[O-])=CS1	REAL300018353348	0	47	-1.0	-47.76	373.00	5.71	-42.05
CC(C)(C)C1=NC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CS1	REAL300018353348	1	48	0.0	-37.24	375.00	6.96	-30.28
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CSC(C2=CSC=C2)=N1	REAL300018353349	0	43	0.0	-38.64	364.17	7.15	-31.49
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(C2=CC=CC(F)=C2)S1	REAL300018353350	0	47	0.0	-33.84	382.87	10.11	-23.73
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCN(C2=CC=C(F)C=C2F)CC1	REAL300018353351	0	52	0.0	-34.00	389.95	7.87	-26.13
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=NC=CN=C2C=C1	REAL300018353352	0	44	0.0	-41.31	342.18	5.76	-35.55
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CN2C=C(Cl)C=CC2=N1	REAL300018353353	0	43	0.0	-40.18	349.83	8.36	-31.82
CC(C)(C)C1=NC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])S1	REAL300018353354	0	48	0.0	-34.50	375.46	7.05	-27.45
CC1=CC=C(C2=CC=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])S2)C=C1	REAL300018353355	0	50	0.0	-31.76	395.00	10.65	-21.11
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353356	0	44	0.0	-33.86	370.95	7.72	-26.14
C#CCOC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353357	0	46	0.0	-37.30	365.80	8.06	-29.24
CCC(CCC1=CC=C(Br)C=C1)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353358	0	52	0.0	-39.11	379.35	10.07	-29.04
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(OC2=CC(F)=CC(F)=C2)C=C1	REAL300018353359	0	51	0.0	-34.74	407.44	10.18	-24.56
CCOC1=C(OC)C=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1OC	REAL300018353360	0	55	0.0	-39.69	422.06	7.49	-32.20
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCN(CC2=CC=NC=C2)CC1	REAL300018353361	0	54	0.0	-37.65	395.21	6.22	-31.43
COC1=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CC=C1SC	REAL300018353362	0	48	0.0	-37.34	377.21	7.77	-29.57
CCC(C)OC1=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CC=C1OC	REAL300018353363	0	57	0.0	-38.12	427.57	8.96	-29.16
C=C(C)COC1=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CC=C1OC	REAL300018353364	0	55	0.0	-38.84	421.18	8.90	-29.94
COC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1OCCC(C)C	REAL300018353365	0	60	0.0	-37.63	447.30	9.57	-28.06
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCN(CCN2CCOCC2)CC1	REAL300018353366	0	61	0.0	-34.90	423.54	3.59	-31.31
CCOCC1=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CC=C1OC	REAL300018353367	0	54	0.0	-37.41	409.72	7.56	-29.85
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC(C2=CC=CC=C2)=NN1	REAL300018353368	0	47	0.0	-38.06	368.02	7.19	-30.87
O=C([O-])C(CC1CCOCC1)NCC1=NC(C2=CC=CC=C2)=CS1	REAL300018353369	0	45	-1.0	-51.81	369.79	8.37	-43.44
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=NC(C2=CC=CC=C2)=CS1	REAL300018353369	1	46	0.0	-31.42	371.44	8.19	-23.23
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353370	0	52	0.0	-39.09	403.86	10.53	-28.56
C=CCOC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1Cl	REAL300018353371	0	48	0.0	-39.35	386.43	8.71	-30.64
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CN=C(C2=CC=CC=C2)S1	REAL300018353372	0	46	0.0	-35.35	373.65	8.29	-27.06
COC1=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C2OC(C)CC2=C1	REAL300018353373	0	52	0.0	-36.99	395.05	7.13	-29.86
CN1N=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C2=CC=CC=C21	REAL300018353374	0	46	0.0	-31.84	358.24	7.35	-24.49
CN(C)C1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1F	REAL300018353375	0	48	0.0	-35.70	369.20	6.97	-28.73
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=NC=CN1CC(F)(F)F	REAL300018353376	0	43	0.0	-43.72	345.49	6.92	-36.80
CC1CCCCC1[NH+]1CCC([NH2+]C(CC2CCOCC2)C(=O)[O-])CC1	REAL300018353377	0	62	1.0	-77.96	410.22	9.89	-68.07
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353378	0	55	0.0	-39.01	414.84	11.34	-27.67
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CSC(C2=CC=C3OCOC3=C2)=N1	REAL300018353379	0	49	0.0	-40.67	399.18	6.89	-33.78
CC1(C)CC2=CC(C[NH2+]C(CC3CCOCC3)C(=O)[O-])=CC=C2O1	REAL300018353380	0	51	0.0	-37.35	386.03	8.51	-28.84
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CSC(C2=CC=CS2)=N1	REAL300018353381	0	43	0.0	-39.06	362.61	7.17	-31.89
COC1=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018353382	0	47	0.0	-36.39	376.52	7.72	-28.67
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(Br)C=C1Cl	REAL300018353383	0	40	0.0	-35.73	341.72	8.32	-27.41
CC(CSC(C)(C)C)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353384	0	49	0.0	-25.98	357.04	8.20	-17.78
CN(C)C1=NC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])N1C	REAL300018353385	0	48	0.0	-38.40	361.10	6.67	-31.73
CC(C)COC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353386	0	53	0.0	-33.76	398.74	8.92	-24.84
COCCOC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353387	0	51	0.0	-37.44	393.64	6.78	-30.66
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353388	0	49	0.0	-30.42	383.65	10.59	-19.83
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1	REAL300018353389	0	44	0.0	-38.35	361.43	7.47	-30.88
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CSC(C2=CC=CC([N+](=O)[O-])=C2)=N1	REAL300018353390	0	48	0.0	-40.51	399.18	8.81	-31.70
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C2CCCC2=C1	REAL300018353391	0	47	0.0	-32.71	351.29	9.10	-23.61
CC1=CC=CC=C1CC(C)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353392	0	49	0.0	-30.17	354.34	9.12	-21.05
CC1=CC=CC(CC(C)[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353393	0	49	0.0	-38.53	364.71	9.27	-29.26
COC1=CC2=C(C=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-])OCO2	REAL300018353394	0	47	0.0	-36.39	362.78	5.29	-31.10
COC1=CC(Cl)=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1OC	REAL300018353395	0	48	0.0	-29.77	376.29	6.87	-22.90
CC(C)COC1=CC=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353396	0	53	0.0	-37.04	401.58	8.99	-28.05
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(OCCN2CCOCC2)C=C1	REAL300018353397	0	60	0.0	-37.21	445.86	6.06	-31.15
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(F)C2=CC=CC=C12	REAL300018353398	0	46	0.0	-35.62	351.87	9.36	-26.26
C=CCOC1=C(Cl)C=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1OC	REAL300018353399	0	52	0.0	-36.25	419.60	8.71	-27.54
COC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1CN1C=CC=N1	REAL300018353400	0	54	0.0	-34.40	417.96	8.17	-26.23
CC1(C)CC2=CC=CC(C[NH2+]C(CC3CCOCC3)C(=O)[O-])=C2O1	REAL300018353401	0	51	0.0	-29.75	385.60	8.63	-21.12
O=C([O-])C(CC1CCOCC1)NCC1=NC2=C(CCCC2)S1	REAL300018353402	0	45	-1.0	-49.69	355.37	7.30	-42.39
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=NC2=C(CCCC2)S1	REAL300018353402	1	46	0.0	-29.31	354.66	7.10	-22.21
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=NC=C1Br	REAL300018353403	0	39	0.0	-27.89	316.57	6.00	-21.89
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC(F)=CC(Br)=C1	REAL300018353404	0	40	0.0	-36.47	336.00	8.11	-28.36
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353405	0	46	0.0	-33.80	358.76	9.12	-24.68
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC(N2C=CC=N2)=C1	REAL300018353406	0	47	0.0	-34.63	366.65	8.62	-26.01
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=CC=NC=C2C=C1	REAL300018353407	0	45	0.0	-38.48	349.30	7.90	-30.58
CC1=C(Br)SC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353408	0	40	0.0	-31.15	337.25	7.63	-23.52
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=CC(Br)=CC=C2O1	REAL300018353409	0	43	0.0	-38.13	355.31	8.49	-29.64
CS(=O)(=O)N1CCC([NH2+]C(CC2CCOCC2)C(=O)[O-])CC1	REAL300018353410	0	48	0.0	-41.86	356.20	3.32	-38.54
COC1=CC(F)=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353411	0	44	0.0	-35.39	342.05	6.72	-28.67
CC(C)(C)C1=NC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=N1	REAL300018353412	0	50	0.0	-37.77	379.92	7.38	-30.39
COC1=CC=CC=C1N1CCC([NH2+]C(CC2CCOCC2)C(=O)[O-])CC1	REAL300018353413	0	56	0.0	-36.65	404.53	7.15	-29.50
CC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C(Cl)=C1	REAL300018353414	0	43	0.0	-26.60	338.97	8.34	-18.26
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1	REAL300018353415	0	42	0.0	-41.61	346.81	8.39	-33.22
O=C([O-])C(CC1CCOCC1)[NH2+]CCC1=CC=CC(Cl)=C1	REAL300018353416	0	43	0.0	-38.78	345.21	8.67	-30.11
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC(OCCCC2=CC=CC=C2)=C1	REAL300018353417	0	60	0.0	-37.82	460.02	12.02	-25.80
CC1=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CC=C1OC1=CC=CN=C1	REAL300018353418	0	53	0.0	-37.92	408.83	8.88	-29.04
CC(CC1=CC=C(F)C=C1Br)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353419	0	46	0.0	-33.59	362.26	9.19	-24.40
CC1=CC=C(C2=NC=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])S2)C=C1	REAL300018353420	0	49	0.0	-35.18	395.04	8.97	-26.21
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC(Cl)=CC2=CC=CN=C21	REAL300018353421	0	45	0.0	-35.47	365.14	8.30	-27.17
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=C(Cl)C=CC2=CC=CN=C21	REAL300018353422	0	45	0.0	-30.73	362.29	8.20	-22.53
CS(=O)C1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353423	0	45	0.0	-40.38	357.99	5.79	-34.59
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(C2=C(F)C=CC=C2F)O1	REAL300018353424	0	47	0.0	-40.02	380.87	9.40	-30.62
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])O1	REAL300018353425	0	50	0.0	-38.11	393.33	9.99	-28.12
CC1=CC(F)=CC=C1C1=CC=C(CNC(CC2CCOCC2)C(=O)[O-])O1	REAL300018353425	1	49	-1.0	-46.01	393.50	8.80	-37.21
CCC1=CC=C(C2=CC=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])O2)C=C1	REAL300018353426	0	53	0.0	-38.55	411.42	10.76	-27.79
CCC1=CC=C(C2=CC=C(CNC(CC3CCOCC3)C(=O)[O-])O2)C=C1	REAL300018353426	1	52	-1.0	-47.69	409.43	9.50	-38.19
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C2CCCCC2=C1	REAL300018353427	0	50	0.0	-32.90	368.45	9.68	-23.22
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCC(C2CCCCC2)CC1	REAL300018353428	0	59	0.0	-36.08	401.06	10.35	-25.73
CC1=CC=C(C(C)C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353429	0	49	0.0	-37.18	364.39	9.37	-27.81
COC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1C(C)(C)C	REAL300018353430	0	56	0.0	-35.43	409.29	9.25	-26.18
CC(C)(C)OC1=CC=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353431	0	53	0.0	-37.68	389.31	8.43	-29.25
NS(=O)(=O)C1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353432	0	45	0.0	-42.21	360.01	2.15	-40.06
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCC2=CC=CC(Cl)=C2C1	REAL300018353433	0	47	0.0	-37.74	359.85	9.21	-28.53
CCOC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C(C)=C1	REAL300018353434	0	50	0.0	-32.53	368.18	7.89	-24.64
COC1=CC(C)=CC=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353435	0	47	0.0	-33.34	355.31	7.21	-26.13
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353436	0	42	0.0	-30.28	343.72	6.39	-23.89
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCC(C2=CC=C(F)C=C2)C1	REAL300018353437	0	50	0.0	-35.50	367.65	9.80	-25.70
COCC1=CSC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353438	0	44	0.0	-32.90	351.28	6.03	-26.87
CCCC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])S1	REAL300018353439	0	46	0.0	-33.94	361.23	8.81	-25.13
CC1=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=CC=C1[N+](=O)[O-]	REAL300018353440	0	45	0.0	-42.13	340.98	8.16	-33.97
CC1=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CC=C1Br	REAL300018353441	0	43	0.0	-34.42	345.25	8.38	-26.04
COC1=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CC=C1Cl	REAL300018353442	0	44	0.0	-37.12	351.68	7.20	-29.92
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=C2OC=CC2=CC=C1	REAL300018353443	0	43	0.0	-37.02	333.09	7.52	-29.50
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=NN(C2=CC=CC=C2)C=C1	REAL300018353444	0	47	0.0	-40.48	367.18	8.54	-31.94
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CN=C(C(F)(F)F)S1	REAL300018353445	0	39	0.0	-37.50	334.69	5.67	-31.83
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=NN2CCCCC2=C1	REAL300018353446	0	47	0.0	-36.79	350.74	6.68	-30.11
O=C([O-])C(CC1CCOCC1)[NH2+]C1CC2=CC=C(Cl)C=C2C1	REAL300018353447	0	44	0.0	-38.25	347.17	8.86	-29.39
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=C(C=N1)OCCO2	REAL300018353448	0	45	0.0	-37.89	345.57	4.70	-33.19
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CN=C2C=CC(Cl)=CN12	REAL300018353449	0	43	0.0	-35.44	349.32	8.14	-27.30
CC1=CC=CN2C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])=CN=C12	REAL300018353450	0	46	0.0	-38.57	354.04	8.23	-30.34
CN1C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CN=C1Cl	REAL300018353451	0	40	0.0	-37.70	322.09	6.06	-31.64
CN1C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CN=C1Br	REAL300018353452	0	40	0.0	-37.71	326.39	6.08	-31.63
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300018353453	0	46	0.0	-45.81	365.46	7.24	-38.57
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC(C(F)(F)F)=NN1	REAL300018353454	0	40	0.0	-38.59	326.81	4.53	-34.06
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=C(F)C=CC=C2N1	REAL300018353455	0	44	0.0	-35.72	347.01	7.28	-28.44
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=CC=C(F)C=C2N1	REAL300018353456	0	44	0.0	-37.10	346.91	7.28	-29.82
CCOC1=CC=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=N1	REAL300018353457	0	46	0.0	-39.62	357.32	5.01	-34.61
CC1=C(Cl)C=CC=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353458	0	43	0.0	-33.15	332.31	8.10	-25.05
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=CC=NC=C2S1	REAL300018353459	0	42	0.0	-33.91	337.88	6.95	-26.96
CC1=CC=CC2=NC=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])N21	REAL300018353460	0	46	0.0	-37.30	344.44	8.02	-29.28
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353461	0	52	0.0	-38.82	387.26	8.04	-30.78
CC1=CC(Cl)=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353462	0	43	0.0	-36.93	346.43	8.59	-28.34
COCC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353463	0	47	0.0	-34.89	360.84	6.93	-27.96
COCC(CC(C)(C)C)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353464	0	52	0.0	-27.28	361.43	6.87	-20.41
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=CC=CC(F)=C2N=C1	REAL300018353465	0	45	0.0	-44.53	353.17	7.63	-36.90
CC1=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CC2=CC=CN=C12	REAL300018353466	0	48	0.0	-37.66	369.86	8.45	-29.21
CCCOC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1C	REAL300018353467	0	53	0.0	-35.11	401.55	9.04	-26.07
COC1=C(C)C=NC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1C	REAL300018353468	0	49	0.0	-29.25	366.46	6.08	-23.17
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353469	0	50	0.0	-36.68	382.47	8.90	-27.78
CS(=O)(=O)C1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])S1	REAL300018353470	0	43	0.0	-40.18	361.71	3.95	-36.23
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=C2N=CC(Br)=CN2N=C1	REAL300018353471	0	42	0.0	-36.83	349.66	6.73	-30.10
CC(C)(C)C1=CC=C(C2=CC=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])O2)C=C1	REAL300018353472	0	59	0.0	-38.36	444.65	11.63	-26.73
CC(C)(C)C1=CC=C(C2=CC=C(CNC(CC3CCOCC3)C(=O)[O-])O2)C=C1	REAL300018353472	1	58	-1.0	-48.74	444.42	10.35	-38.39
CC1CC([NH2+]C(CC2CCOCC2)C(=O)[O-])CCN1CC1=CC=CC=C1	REAL300018353473	0	58	0.0	-34.87	403.44	8.15	-26.72
CC1CC([NH2+]C(CC2CCOCC2)C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300018353473	1	59	1.0	-83.44	412.59	10.39	-73.05
CC1CC([NH2+]C(CC2CCOCC2)C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300018353473	1	59	1.0	-77.13	407.25	10.40	-66.73
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(C(F)F)C=C1	REAL300018353474	0	43	0.0	-36.66	340.84	8.15	-28.51
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=CC(Cl)=CN=C2O1	REAL300018353475	0	42	0.0	-42.91	345.55	5.32	-37.59
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC2=C1CCC2	REAL300018353476	0	47	0.0	-32.63	350.45	9.18	-23.45
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=NC(Cl)=CS1	REAL300018353477	0	36	0.0	-29.99	307.90	4.91	-25.08
COC1=NSC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353478	0	40	0.0	-36.24	325.93	3.18	-33.06
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CN=C2C=CC(Br)=CN12	REAL300018353479	0	43	0.0	-35.30	353.88	8.25	-27.05
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=NC=CC2=CC=CC=C21	REAL300018353480	0	45	0.0	-36.35	343.88	7.63	-28.72
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353481	0	58	0.0	-36.67	441.91	11.99	-24.68
CCN(CC)C1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1F	REAL300018353482	0	54	0.0	-35.17	408.76	8.60	-26.57
COC1=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C(SC)C=C1OC	REAL300018353483	0	52	0.0	-34.33	397.25	7.23	-27.10
CN(C)C1=CC=C(N2CCC([NH2+]C(CC3CCOCC3)C(=O)[O-])CC2)C=C1	REAL300018353484	0	60	0.0	-37.82	427.11	8.12	-29.70
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353485	0	51	0.0	-38.05	377.43	9.99	-28.06
CC1CC([NH2+]C(CC2CCOCC2)C(=O)[O-])CC(C2=CC=CC=C2)C1	REAL300018353486	0	56	0.0	-37.89	404.40	10.83	-27.06
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=NC2=CC=C(F)C=C2S1	REAL300018353487	0	42	0.0	-32.08	346.37	6.94	-25.14
COC1=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CC2=CC=CC=C21	REAL300018353488	0	50	0.0	-37.35	382.76	9.02	-28.33
CCOC1=CN=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353489	0	46	0.0	-36.15	352.04	5.60	-30.55
CCOC1=CC(F)=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353490	0	47	0.0	-36.22	366.06	7.72	-28.50
COC1=CC=C(C(C)C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353491	0	50	0.0	-39.83	373.79	8.01	-31.82
CN1N=C(C2CC2)C=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353492	0	47	0.0	-37.50	360.94	6.92	-30.58
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCC2(CCCCC2)CC1	REAL300018353493	0	56	0.0	-35.19	373.51	9.21	-25.98
CC([NH2+]C(CC1CCOCC1)C(=O)[O-])C(C)C1=CC=CC=C1	REAL300018353494	0	49	0.0	-37.34	358.70	9.07	-28.27
COC1=CC=CC2=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])C=CC=C12	REAL300018353495	0	50	0.0	-34.19	370.98	8.57	-25.62
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=NN1CC1CC1	REAL300018353496	0	47	0.0	-27.88	343.99	7.12	-20.76
CC(CCC1=CC=CN=C1)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353497	0	48	0.0	-37.60	360.32	7.60	-30.00
CC(C)C1=CC=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353498	0	49	0.0	-32.90	365.97	9.11	-23.79
NS(=O)(=O)C1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])O1	REAL300018353499	0	42	0.0	-47.07	345.65	0.56	-46.51
O=C([O-])C(CC1CCOCC1)[NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1	REAL300018353500	0	51	0.0	-37.63	384.48	10.21	-27.42
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCC2(CCOCC2)CC1	REAL300018353501	0	54	0.0	-36.34	362.47	7.02	-29.32
COC1=CN=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1C	REAL300018353502	0	46	0.0	-35.00	346.31	5.35	-29.65
O=C([O-])C(CC1CCOCC1)[NH2+]CCC1=CC=C(F)C=C1Cl	REAL300018353503	0	43	0.0	-35.46	347.44	8.45	-27.01
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=CN=CC=C2O1	REAL300018353504	0	42	0.0	-40.53	328.75	6.14	-34.39
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(C(F)(F)F)S1	REAL300018353505	0	40	0.0	-32.77	336.62	7.50	-25.27
CC1=C2C=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])NC2=CC=C1	REAL300018353506	0	47	0.0	-34.47	358.59	7.78	-26.69
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CSC(C(F)(F)F)=C1	REAL300018353507	0	40	0.0	-35.30	338.91	7.57	-27.73
CCCOC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C(C)=C1	REAL300018353508	0	53	0.0	-32.33	389.65	8.71	-23.62
COC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1OC1CC1	REAL300018353509	0	52	0.0	-38.41	395.92	8.22	-30.19
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCC2(CCCC2)CC1	REAL300018353510	0	53	0.0	-36.25	364.98	8.95	-27.30
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(C(F)F)N=C1	REAL300018353511	0	42	0.0	-38.28	335.55	6.43	-31.85
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCC2=CC=CC=C2CC1	REAL300018353512	0	50	0.0	-39.30	356.60	9.33	-29.97
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=NC=C(Br)S1	REAL300018353513	0	36	0.0	-30.05	312.62	5.22	-24.83
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCCC2=CC=CC=C2C1	REAL300018353514	0	50	0.0	-39.85	358.59	9.40	-30.45
CC([NH2+]C(CC1CCOCC1)C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018353515	0	52	0.0	-30.39	387.63	9.86	-20.53
CCC1(CC)CCC([NH2+]C(CC2CCOCC2)C(=O)[O-])CC1	REAL300018353516	0	55	0.0	-34.14	367.18	8.44	-25.70
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC2=C1CCOC2	REAL300018353517	0	48	0.0	-32.87	352.97	7.31	-25.56
O=C([O-])C(CC1CCOCC1)[NH2+]CC1CC1C1=CC=C(F)C=C1	REAL300018353518	0	47	0.0	-37.87	363.87	9.60	-28.27
CC(CC1=COC2=CC=CC=C12)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353519	0	49	0.0	-28.79	363.50	9.12	-19.67
NS(=O)(=O)C1=CC=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353520	0	45	0.0	-45.57	362.85	2.21	-43.36
CC1=CC=C2C=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])NC2=C1	REAL300018353521	0	47	0.0	-35.67	361.87	7.87	-27.80
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=NC=C(C(F)(F)F)S1	REAL300018353522	0	39	0.0	-31.44	331.49	5.67	-25.77
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCCCC(C2=CC=CC=C2)C1	REAL300018353523	0	56	0.0	-38.02	395.53	10.69	-27.33
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=CC=CN=C2O1	REAL300018353524	0	42	0.0	-45.04	330.94	4.90	-40.14
CC1=CC(C2=CC=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])C=C2)=CC(C)=C1	REAL300018353525	0	56	0.0	-35.02	422.77	11.93	-23.09
CC1=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CC=C1N1C=NC=N1	REAL300018353526	0	49	0.0	-40.83	382.88	10.80	-30.03
CC(C)(C)C1CCCC([NH2+]C(CC2CCOCC2)C(=O)[O-])CC1	REAL300018353527	0	58	0.0	-35.41	385.37	9.20	-26.21
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=CC(F)=CC=C2O1	REAL300018353528	0	43	0.0	-39.49	342.59	8.02	-31.47
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(OCC(F)F)C=C1	REAL300018353529	0	47	0.0	-39.08	373.03	7.82	-31.26
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=C(C=C1OC(F)F)OCO2	REAL300018353530	0	47	0.0	-38.15	372.54	5.57	-32.58
COC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C(Br)=C1	REAL300018353531	0	44	0.0	-35.57	351.75	7.05	-28.52
COCC1=CC=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353532	0	47	0.0	-33.90	363.35	7.15	-26.75
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353533	0	50	0.0	-38.74	403.69	9.58	-29.16
CN(C)CC1=NC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CS1	REAL300018353534	0	47	0.0	-38.26	369.33	3.91	-34.35
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(SC2=CC=CC=C2)C=C1	REAL300018353535	0	51	0.0	-37.67	409.28	11.38	-26.29
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353536	0	57	0.0	-43.63	413.27	8.34	-35.29
COC1=CC(C)=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1OC	REAL300018353537	0	51	0.0	-35.47	380.87	6.98	-28.49
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC=C1C1CC1	REAL300018353538	0	47	0.0	-31.66	351.32	9.41	-22.25
CC1=C(Br)C=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])S1	REAL300018353539	0	40	0.0	-32.55	338.34	7.70	-24.85
COC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1COC1=CC=CC=C1	REAL300018353540	0	58	0.0	-39.05	444.08	10.08	-28.97
COC1=CC=C(N2C=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])C=N2)C=C1	REAL300018353541	0	51	0.0	-41.95	396.94	7.78	-34.17
CC(CCC1=CSC=C1)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353542	0	46	0.0	-35.89	353.82	8.43	-27.46
COCCC1=CC=C(OCC(C)[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353543	0	57	0.0	-31.49	428.96	8.17	-23.32
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353544	0	50	0.0	-40.50	399.16	9.75	-30.75
CN(CC1=CC=CS1)C1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353545	0	55	0.0	-34.49	425.95	10.55	-23.94
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1	REAL300018353546	0	53	0.0	-38.46	401.35	10.60	-27.86
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC(C2=CC=CC=N2)=NN1	REAL300018353547	0	46	0.0	-39.55	361.94	5.43	-34.12
CN1N=CC2=CC(C[NH2+]C(CC3CCOCC3)C(=O)[O-])=CN=C21	REAL300018353548	0	45	0.0	-40.57	352.60	6.56	-34.01
CSC1=CC(Br)=CC=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353549	0	44	0.0	-32.62	359.94	8.64	-23.98
CN1CCN(C2=NC=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])C=N2)CC1	REAL300018353550	0	55	0.0	-39.24	412.03	5.56	-33.68
C[NH+]1CCN(C2=NC=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])C=N2)CC1	REAL300018353550	1	56	1.0	-73.30	412.04	7.85	-65.45
O=C([O-])C(CC1CCOCC1)[NH2+]C1CC=C(C2=CC=C(Cl)C=C2)CC1	REAL300018353551	0	51	0.0	-38.49	397.65	10.73	-27.76
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=C(C2CC2)N(C2=CC=CC=C2)N=N1	REAL300018353552	0	53	0.0	-39.00	396.65	8.76	-30.24
CN1C2=CC=C(C(F)(F)F)C=C2N=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353553	0	49	0.0	-43.73	391.51	8.69	-35.04
CC1CCC2=C(C1)SC(CNC(CC1CCOCC1)C(=O)[O-])=N2	REAL300018353554	0	48	-1.0	-49.23	376.16	7.91	-41.32
CC1CCC2=C(C1)SC(C[NH2+]C(CC1CCOCC1)C(=O)[O-])=N2	REAL300018353554	1	49	0.0	-29.92	377.61	7.77	-22.15
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCC2COCCC2C1	REAL300018353555	0	51	0.0	-32.67	351.03	6.88	-25.79
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCOC2=CC=CC=C2C1	REAL300018353556	0	48	0.0	-37.23	352.05	7.65	-29.58
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCCC2=C(C=CS2)C1	REAL300018353557	0	47	0.0	-40.57	351.57	8.60	-31.97
CN1C=NC2=CC=CC(C[NH2+]C(CC3CCOCC3)C(=O)[O-])=C21	REAL300018353558	0	46	0.0	-36.68	346.61	8.67	-28.01
COC1=CC=C(C)C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353559	0	47	0.0	-30.40	347.70	6.95	-23.45
O=C([O-])C(CC1CCOCC1)NCC1=NOC(C2CCC2)=C1	REAL300018353560	0	45	-1.0	-47.52	353.21	6.38	-41.14
CC1(C2=CC(CNC(CC3CCOCC3)C(=O)[O-])=NO2)CC1	REAL300018353561	0	45	-1.0	-46.71	353.89	6.32	-40.39
CC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C(C)=C1C	REAL300018353562	0	49	0.0	-31.83	354.83	8.89	-22.94
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CN=C2CCCCCN12	REAL300018353563	0	50	0.0	-32.27	362.16	7.75	-24.52
COC1=CC=C2SC(C[NH2+]C(CC3CCOCC3)C(=O)[O-])=CC2=C1	REAL300018353564	0	47	0.0	-33.49	372.69	8.02	-25.47
O=C([O-])C(CC1CCOCC1)NCC1=CC(C2=CC=CC=C2)=NO1	REAL300018353565	0	45	-1.0	-46.96	363.02	7.29	-39.67
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC(C2=CC=CC=C2)=NO1	REAL300018353565	1	46	0.0	-41.79	361.10	8.50	-33.29
CCN1CCC2=CC(C[NH2+]C(CC3CCOCC3)C(=O)[O-])=CC=C21	REAL300018353566	0	52	0.0	-34.12	385.43	7.97	-26.15
CC1(C)CC2(CO1)CCC([NH2+]C(CC1CCOCC1)C(=O)[O-])CC2	REAL300018353567	0	57	0.0	-37.26	395.57	7.74	-29.52
CSC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1Cl	REAL300018353568	0	44	0.0	-35.33	363.52	8.89	-26.44
CC1=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CC=C1C1CC1	REAL300018353569	0	50	0.0	-32.91	372.78	9.81	-23.10
COC1=CC=CC2=C1CCCC([NH2+]C(CC1CCOCC1)C(=O)[O-])C2	REAL300018353570	0	54	0.0	-39.45	385.04	8.56	-30.89
CCOC1=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CC=N1	REAL300018353571	0	46	0.0	-34.56	355.08	4.99	-29.57
CC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1C1CC1	REAL300018353572	0	50	0.0	-33.06	372.78	9.81	-23.25
CC1=NN(C2=CC=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])C(C)=C2)C=C1	REAL300018353573	0	53	0.0	-40.22	402.51	9.55	-30.67
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(C(F)(F)C(F)(F)F)C=C1	REAL300018353574	0	46	0.0	-37.49	379.86	9.15	-28.34
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353575	0	50	0.0	-38.88	395.63	9.47	-29.41
CC1=NN(C2=CC=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])C=C2)C=C1Cl	REAL300018353576	0	50	0.0	-40.44	402.67	9.48	-30.96
O=C([O-])C(CC1CCOCC1)NCC1=CN=C(C2CCOCC2)O1	REAL300018353577	0	49	-1.0	-44.72	379.12	4.01	-40.71
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CN=C(C2CCOCC2)O1	REAL300018353577	1	50	0.0	-38.82	380.57	3.88	-34.94
CC1OC2=CC=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])C=C2C1C	REAL300018353578	0	51	0.0	-35.90	379.53	8.45	-27.45
CC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1OC(F)F	REAL300018353579	0	47	0.0	-38.39	365.47	7.68	-30.71
CC(C)C1=CC=C(O)C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353580	0	50	0.0	-31.44	377.45	6.47	-24.97
CC1=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])NN=C1C(F)(F)F	REAL300018353581	0	43	0.0	-36.39	342.51	5.10	-31.29
O=C([O-])C(CC1CCOCC1)NCC1=NC(C2CC2)=CS1	REAL300018353582	0	42	-1.0	-48.94	342.33	6.81	-42.13
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=NC(C2CC2)=CS1	REAL300018353582	1	43	0.0	-30.18	344.13	6.65	-23.53
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CN(CC2CC2)N=N1	REAL300018353583	0	46	0.0	-45.04	355.69	6.24	-38.80
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C2CCOC2=C1	REAL300018353584	0	45	0.0	-33.57	341.99	7.19	-26.38
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=NC2=C(CCCC2)N1	REAL300018353585	0	47	0.0	-39.21	349.09	6.42	-32.79
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C2COCCC2=C1	REAL300018353586	0	48	0.0	-34.73	359.85	7.44	-27.29
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1	REAL300018353587	0	48	0.0	-39.77	372.58	7.27	-32.50
O=C([O-])C(CC1CCOCC1)[NH2+]C1CC(COCC2=CC=CC=C2)C1	REAL300018353588	0	54	0.0	-41.60	406.70	9.23	-32.37
CSC1=CC=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353589	0	44	0.0	-36.38	345.97	8.21	-28.17
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCC2=CC(Cl)=CC=C2C1	REAL300018353590	0	47	0.0	-37.82	359.72	9.24	-28.58
O=C([O-])C(CC1CCOCC1)[NH2+]C1CC(C2=CC=CC=C2Br)C1	REAL300018353591	0	47	0.0	-33.28	365.11	9.55	-23.73
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(CC2CC2)S1	REAL300018353592	0	47	0.0	-34.02	371.34	9.60	-24.42
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(OC2CC2)C=C1	REAL300018353593	0	48	0.0	-35.92	369.19	8.25	-27.67
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(OC(F)(F)F)C=C1F	REAL300018353594	0	44	0.0	-38.65	360.17	7.07	-31.58
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300018353595	0	46	0.0	-39.70	379.82	9.14	-30.56
CC1=NC=CN1C1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C(C)=C1	REAL300018353596	0	53	0.0	-39.08	401.98	10.25	-28.83
CC1=C(C)N(C2=CC=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])C=C2)C=N1	REAL300018353597	0	53	0.0	-41.60	406.34	10.88	-30.72
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1	REAL300018353598	0	54	0.0	-32.53	400.72	11.22	-21.31
C[NH+](C)CCC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353599	0	55	1.0	-71.88	409.50	10.02	-61.86
CC1=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])OC2=CC=C(F)C=C12	REAL300018353600	0	46	0.0	-37.60	360.85	8.57	-29.03
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353601	0	46	0.0	-34.01	360.71	9.20	-24.81
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353602	0	50	0.0	-37.77	385.83	8.31	-29.46
CC(C)(C)C1=CN=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353603	0	51	0.0	-34.71	380.02	7.76	-26.95
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=C(Br)C=CC=C2S1	REAL300018353604	0	43	0.0	-34.67	366.45	9.37	-25.30
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=NN(CC(F)(F)F)C=C1	REAL300018353605	0	43	0.0	-42.83	348.42	6.41	-36.42
CN1C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=NC2=C1CCCC2	REAL300018353606	0	50	0.0	-40.22	368.39	8.00	-32.22
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=CC=CC=C2C=N1	REAL300018353607	0	45	0.0	-37.32	347.29	7.78	-29.54
COC1=NC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CC=C1C	REAL300018353608	0	46	0.0	-39.51	355.60	4.81	-34.70
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC(C(F)F)=C1F	REAL300018353609	0	43	0.0	-44.97	347.21	8.20	-36.77
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC2=C1COCC2	REAL300018353610	0	48	0.0	-32.99	352.87	7.34	-25.65
CCOC1=CC=C(Cl)C=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353611	0	47	0.0	-32.42	372.47	7.99	-24.43
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=C(CCCC2)O1	REAL300018353612	0	47	0.0	-36.14	352.57	8.25	-27.89
O=C([O-])C(CC1CCOCC1)NCC1=CC2=C(CCCC2)O1	REAL300018353612	1	46	-1.0	-48.60	350.58	6.98	-41.62
CCC(C)N1N=CC=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353613	0	49	0.0	-33.14	366.37	7.10	-26.04
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CN(C2CCCCC2)N=C1	REAL300018353614	0	53	0.0	-33.05	390.40	8.25	-24.80
COC1=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=CC=C1C(C)(C)C	REAL300018353615	0	56	0.0	-31.94	402.13	9.02	-22.92
CN1C=C(Br)N=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353616	0	40	0.0	-29.69	327.50	6.20	-23.49
COC1=CC(C)=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=N1	REAL300018353617	0	46	0.0	-34.65	350.08	4.48	-30.17
O=C([O-])C(CC1CCOCC1)NCC1=NC2=CC=CC=C2S1	REAL300018353618	0	41	-1.0	-51.06	338.51	7.01	-44.05
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=NC2=CC=CC=C2S1	REAL300018353618	1	42	0.0	-31.76	339.96	6.87	-24.89
COC1=CC=CC(C2CC([NH2+]C(CC3CCOCC3)C(=O)[O-])C2)=C1	REAL300018353619	0	51	0.0	-37.36	376.85	8.34	-29.02
CC1=NOC(C2CC([NH2+]C(CC3CCOCC3)C(=O)[O-])C2)=N1	REAL300018353620	0	45	0.0	-49.61	332.55	4.20	-45.41
O=C([O-])C(CC1CCOCC1)[NH2+]C1CC(C2CCOCC2)C1	REAL300018353621	0	51	0.0	-38.09	364.95	6.98	-31.11
O=C([O-])C(CC1CCOCC1)[NH2+]CC=CC1=CC=C2OCOC2=C1	REAL300018353622	0	47	0.0	-39.99	364.08	7.34	-32.65
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(CC2CCC2)C=C1	REAL300018353623	0	53	0.0	-34.09	399.74	10.79	-23.30
COC(F)(F)C(F)(F)C1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353624	0	50	0.0	-37.12	401.97	7.97	-29.15
COC1=CC=C(CC(C)[NH2+]C(CC2CCOCC2)C(=O)[O-])C(C)=C1	REAL300018353625	0	53	0.0	-32.32	383.55	8.41	-23.91
CCC1=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=NN1CC	REAL300018353626	0	49	0.0	-32.44	367.98	7.19	-25.25
CC1=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C(C(F)(F)F)=CO1	REAL300018353627	0	43	0.0	-28.25	347.96	7.04	-21.21
CC(F)(F)C1=CC=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353628	0	46	0.0	-38.05	361.82	8.79	-29.26
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(C2=CSC=C2)N=C1	REAL300018353629	0	46	0.0	-40.09	371.22	8.21	-31.88
COC1=CC=C(CCC(C)[NH2+]C(CC2CCOCC2)C(=O)[O-])C(C)=C1	REAL300018353630	0	56	0.0	-35.75	403.39	9.37	-26.38
O=C([O-])C(CC1CCOCC1)[NH2+]C1CC2CCCCCC2C1	REAL300018353631	0	53	0.0	-34.67	363.61	9.06	-25.61
CC1CCC([NH2+]C(CC2CCOCC2)C(=O)[O-])CC2=CC=CC=C21	REAL300018353632	0	53	0.0	-39.87	369.22	9.68	-30.19
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(C2=CSC=C2)C=C1	REAL300018353633	0	47	0.0	-35.95	374.23	9.70	-26.25
CCOC1=CC(CCC(C)[NH2+]C(CC2CCOCC2)C(=O)[O-])=CC=C1O	REAL300018353634	0	57	0.0	-42.09	422.07	7.48	-34.61
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC2=CC(Cl)=CC=C21	REAL300018353635	0	46	0.0	-35.63	362.90	9.82	-25.81
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300018353636	0	51	0.0	-36.26	411.28	10.55	-25.71
COC1=CC=CC(OC2=CC=C(C[NH2+]C(CC3CCOCC3)C(=O)[O-])C=C2)=C1	REAL300018353637	0	55	0.0	-38.96	424.06	9.34	-29.62
COC1=CC=CC=C1OC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353638	0	55	0.0	-38.60	427.96	10.05	-28.55
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC(SC(F)(F)F)=C1	REAL300018353639	0	44	0.0	-36.44	362.16	8.65	-27.79
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C2CCOCC2=C1	REAL300018353640	0	48	0.0	-36.11	362.00	7.51	-28.60
CC1=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])SC2=CC(F)=CC=C12	REAL300018353641	0	46	0.0	-31.54	367.58	9.37	-22.17
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC(C2=CC=NC=C2)=NN1	REAL300018353642	0	46	0.0	-39.67	360.37	5.36	-34.31
COC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1OCCO	REAL300018353643	0	52	0.0	-42.07	400.27	4.46	-37.61
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=CN=CC=C2C=C1	REAL300018353644	0	45	0.0	-38.30	347.13	7.82	-30.48
COC1=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CC=C1OCC1CCCO1	REAL300018353645	0	59	0.0	-41.22	443.82	7.98	-33.24
CC1=CC2=CC=CC(C[NH2+]C(CC3CCOCC3)C(=O)[O-])=C2O1	REAL300018353646	0	46	0.0	-38.71	357.85	8.42	-30.29
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(C(F)(F)F)C=C1F	REAL300018353647	0	43	0.0	-31.62	351.83	8.31	-23.31
CC(C)OC1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1F	REAL300018353648	0	50	0.0	-35.55	381.66	8.28	-27.27
CC1=NN(C2CCCC2)C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1	REAL300018353649	0	53	0.0	-35.35	393.85	8.28	-27.07
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=NN1CC(F)F	REAL300018353650	0	43	0.0	-36.46	337.51	5.83	-30.63
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=C[NH+]=CC=C2N1	REAL300018353651	0	44	1.0	-69.79	335.80	5.85	-63.94
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CN(C2=CC=CC(F)=C2)N=C1	REAL300018353652	0	47	0.0	-38.17	371.38	8.63	-29.54
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=NN(C2CCC2)C=C1	REAL300018353653	0	47	0.0	-36.90	354.36	7.02	-29.88
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=NN(CC(F)F)C=C1	REAL300018353654	0	43	0.0	-41.85	342.39	6.24	-35.61
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=NN(C2CC2(F)F)C=C1	REAL300018353655	0	44	0.0	-42.32	354.21	6.86	-35.46
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC(Br)=CC2=CC=CN=C21	REAL300018353656	0	45	0.0	-35.19	369.70	8.40	-26.79
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=NN(C2CCCC2)C=C1	REAL300018353657	0	50	0.0	-37.29	374.08	7.77	-29.52
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=C2OC=CC2=C(F)C=C1	REAL300018353658	0	43	0.0	-40.41	342.39	7.66	-32.75
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=C2OC=CC2=CC(Cl)=C1	REAL300018353659	0	43	0.0	-35.08	349.83	8.03	-27.05
COC1=CC=CC(CN2CCC([NH2+]C(CC3CCOCC3)C(=O)[O-])CC2)=C1	REAL300018353660	0	59	0.0	-38.19	423.94	7.07	-31.12
COC1=CC=C2SC(C[NH2+]C(CC3CCOCC3)C(=O)[O-])=NC2=C1	REAL300018353661	0	46	0.0	-32.38	369.48	6.15	-26.23
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CN=C2C=C(Br)C=CN12	REAL300018353662	0	43	0.0	-39.99	356.78	8.31	-31.68
CN1N=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1C1=CC=CO1	REAL300018353663	0	47	0.0	-39.39	369.92	6.74	-32.65
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(C2CCCCC2)C=C1	REAL300018353664	0	56	0.0	-32.65	407.60	11.00	-21.65
CC1=NN(C2CCC2)C=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353665	0	50	0.0	-36.96	376.39	7.63	-29.33
COC1=CC=CC=C1C=CC[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353666	0	48	0.0	-35.69	367.71	8.07	-27.62
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(C2=CC=CC=N2)N=C1	REAL300018353667	0	48	0.0	-38.91	375.32	7.69	-31.22
CN1N=C(C2=CC=CO2)C=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353668	0	47	0.0	-40.47	369.06	6.44	-34.03
CC(C)(C)N1CCCC([NH2+]C(CC2CCOCC2)C(=O)[O-])C1	REAL300018353669	0	54	0.0	-36.12	371.69	5.76	-30.36
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(CC2=CC=CC=C2)C=C1	REAL300018353670	0	53	0.0	-35.93	411.41	11.73	-24.20
O=C([O-])C(CC1CCOCC1)[NH2+]C1CC(C2=CC=C(OC(F)(F)F)C=C2)C1	REAL300018353671	0	51	0.0	-40.12	393.25	8.83	-31.29
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC(C2=CC=CC=C2)=CC=N1	REAL300018353672	0	49	0.0	-38.31	377.88	9.02	-29.29
CC1=CC=C(C2CCC([NH2+]C(CC3CCOCC3)C(=O)[O-])CC2)C=C1	REAL300018353673	0	56	0.0	-32.59	398.44	11.15	-21.44
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(OC(F)(F)F)C(Cl)=C1	REAL300018353674	0	44	0.0	-36.04	368.17	7.69	-28.35
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC(C2CC(F)(F)C2(F)F)=C1	REAL300018353675	0	50	0.0	-38.09	397.19	10.09	-28.00
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C2SC=CC2=C1	REAL300018353676	0	43	0.0	-36.42	345.22	8.79	-27.63
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1	REAL300018353677	0	49	0.0	-38.75	378.04	8.93	-29.82
CC1=CC=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1C(F)(F)F	REAL300018353678	0	46	0.0	-37.38	352.03	8.83	-28.55
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=NNC=C2C=C1	REAL300018353679	0	43	0.0	-36.47	332.39	6.06	-30.41
CCC(C)C1=CC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=C1	REAL300018353680	0	52	0.0	-34.11	387.29	9.86	-24.25
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCC2(C1)CCOCC2	REAL300018353681	0	51	0.0	-37.93	358.23	6.63	-31.30
CN1C(CC2=CC=CC=C2)=CN=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353682	0	53	0.0	-40.68	405.60	9.86	-30.82
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=CC2=C1CCCC2	REAL300018353683	0	50	0.0	-32.83	363.64	9.78	-23.05
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353684	0	47	0.0	-38.05	366.84	9.27	-28.78
COC1=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=CC(Br)=C1F	REAL300018353685	0	44	0.0	-38.93	365.00	7.34	-31.59
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(N2C=CN=N2)C=C1	REAL300018353686	0	46	0.0	-45.75	358.12	7.11	-38.64
CC1=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])C=CC2=CC=CC=C21	REAL300018353687	0	49	0.0	-31.92	358.94	9.80	-22.12
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353688	0	58	0.0	-34.52	428.94	8.78	-25.74
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC2=CC=CC=C2C(Br)=C1	REAL300018353689	0	46	0.0	-33.31	370.31	9.97	-23.34
COC1=C2C=CNC2=CC=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353690	0	48	0.0	-34.51	366.69	6.60	-27.91
O=C([O-])C(CC1CCOCC1)[NH2+]CC1=CC=C(N2CCC(O)C2)C=C1	REAL300018353691	0	53	0.0	-36.32	393.74	4.36	-31.96
CCCN1N=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=C1C	REAL300018353692	0	49	0.0	-32.20	370.14	7.04	-25.16
CC1=CC(C[NH2+]C(CC2CCOCC2)C(=O)[O-])=CN=C1N1C=CC=N1	REAL300018353693	0	49	0.0	-38.92	377.45	8.54	-30.38
O=C([O-])C(CC1CCOCC1)[NH2+]C1CCC1CC1=CC=CC=C1	REAL300018353694	0	50	0.0	-37.03	372.23	9.87	-27.16
CCCN1N=C(C)C=C1C[NH2+]C(CC1CCOCC1)C(=O)[O-]	REAL300018353695	0	49	0.0	-36.52	374.59	7.08	-29.44
CC(C)(C)C1=NC=C(CNC(CC2CCOCC2)C(=O)[O-])O1	REAL300018353696	0	47	-1.0	-48.35	367.26	3.63	-44.72
CC(C)(C)C1=NC=C(C[NH2+]C(CC2CCOCC2)C(=O)[O-])O1	REAL300018353696	1	48	0.0	-37.38	367.49	4.91	-32.47
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH+]2CCC(C(F)(F)F)CC2)O1	REAL300018353697	0	43	0.0	-65.09	351.30	12.31	-52.78
O=C([O-])C1=CC=CC=C1C1=CC=C(CN2CCC(C(F)(F)F)CC2)O1	REAL300018353697	1	42	-1.0	-54.95	349.96	10.12	-44.83
O=C([O-])C1=CC=C(COC2=CC=CC=C2C[NH+]2CCC(C(F)(F)F)CC2)C=C1	REAL300018353698	0	50	0.0	-72.13	399.96	13.31	-58.82
O=C([O-])C1=CC=C(COC2=CC=CC=C2CN2CCC(C(F)(F)F)CC2)C=C1	REAL300018353698	1	49	-1.0	-52.16	402.66	10.71	-41.45
O=C([O-])C1=CC=C(C2=CC=C(C[NH+]3CCC(C(F)(F)F)CC3)O2)C=C1	REAL300018353699	0	43	0.0	-83.83	355.04	11.65	-72.18
O=C([O-])C1=CC=C(C2=CC=C(CN3CCC(C(F)(F)F)CC3)O2)C=C1	REAL300018353699	1	42	-1.0	-50.31	353.75	9.50	-40.81
O=C([O-])C1=CC=C(C2=CC=C(C[NH+]3CCC(C(F)(F)F)CC3)O2)C=C1	REAL300018353700	0	43	0.0	-83.83	355.04	11.65	-72.18
O=C([O-])C1=CC=C(C2=CC=C(CN3CCC(C(F)(F)F)CC3)O2)C=C1	REAL300018353700	1	42	-1.0	-50.31	353.75	9.50	-40.81
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[NH+]1CCC(C(F)(F)F)CC1	REAL300018353701	0	43	0.0	-58.22	351.47	11.02	-47.20
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1CN1CCC(C(F)(F)F)CC1	REAL300018353701	1	42	-1.0	-61.43	350.67	8.61	-52.82
CC1=CC(C[NH+]2CCC(C(F)(F)F)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300018353702	0	46	0.0	-82.98	369.37	11.52	-71.46
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH+]1CCC(C(F)(F)F)CC1	REAL300018353703	0	45	0.0	-72.96	353.85	9.18	-63.78
CC1=NN(CCC(=O)[O-])C(C)=C1CN1CCC(C(F)(F)F)CC1	REAL300018353703	1	44	-1.0	-45.76	350.54	6.81	-38.95
O=C([O-])COC1=CC=C(C[NH+]2CCC(C(F)(F)F)CC2)C=C1	REAL300018353704	0	40	0.0	-78.90	325.63	10.03	-68.87
O=C([O-])COC1=CC=C(CN2CCC(C(F)(F)F)CC2)C=C1	REAL300018353704	1	39	-1.0	-47.16	322.48	7.62	-39.54
O=C([O-])COC1=CC=C(C[NH+]2CCC(C(F)(F)F)CC2)C=C1	REAL300018353705	0	40	0.0	-78.90	325.63	10.03	-68.87
O=C([O-])COC1=CC=C(CN2CCC(C(F)(F)F)CC2)C=C1	REAL300018353705	1	39	-1.0	-47.16	322.48	7.62	-39.54
CC(OC1=CC=C(C[NH+]2CCC(C(F)(F)F)CC2)C=C1)C(=O)[O-]	REAL300018353706	0	43	0.0	-79.76	343.50	10.63	-69.13
CC(OC1=CC=C(CN2CCC(C(F)(F)F)CC2)C=C1)C(=O)[O-]	REAL300018353706	1	42	-1.0	-47.68	340.38	8.22	-39.46
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH+]2CCC(C(F)(F)F)CC2)C=C1	REAL300018353707	0	43	0.0	-78.05	346.24	9.43	-68.62
O=C([O-])C=CC1=CC=C(C[NH+]2CCC(C(F)(F)F)CC2)O1	REAL300018353708	0	37	0.0	-82.63	312.42	7.90	-74.73
O=C([O-])C=CC1=CC=C(CN2CCC(C(F)(F)F)CC2)O1	REAL300018353708	1	36	-1.0	-53.70	311.08	5.74	-47.96
O=C([O-])C1=CC=C(C[NH+]2CCC(C(F)(F)F)CC2)C=C1Cl	REAL300018353709	0	36	0.0	-80.29	306.67	10.09	-70.20
O=C([O-])C1=CC=C(CN2CCC(C(F)(F)F)CC2)C=C1Cl	REAL300018353709	1	35	-1.0	-48.74	303.90	7.73	-41.01
O=C([O-])C1=CC=C(CN2CCC(C(F)(F)F)CC2)C(C(F)(F)F)=C1	REAL300018353710	0	38	-1.0	-47.28	322.98	9.30	-37.98
O=C([O-])C1=CC=C(C[NH+]2CCC(C(F)(F)F)CC2)C(C(F)(F)F)=C1	REAL300018353710	1	39	0.0	-73.28	322.69	10.59	-62.69
O=C([O-])C1=CC=C(CN2CCC(C(F)(F)F)CC2)C=C1Br	REAL300018353711	0	35	-1.0	-47.76	307.63	7.82	-39.94
O=C([O-])C1=CC=C(C[NH+]2CCC(C(F)(F)F)CC2)C=C1Br	REAL300018353711	1	36	0.0	-79.04	310.40	10.18	-68.86
CCC1=C(C(=O)[O-])C=C(C[NH+]2CCC(C(F)(F)F)CC2)O1	REAL300018353712	0	39	0.0	-69.92	317.64	9.56	-60.36
CCC1=C(C(=O)[O-])C=C(CN2CCC(C(F)(F)F)CC2)O1	REAL300018353712	1	38	-1.0	-51.56	316.31	7.38	-44.18
O=C([O-])CN1C=C(C[NH+]2CCC(C(F)(F)F)CC2)C(C2=CC=CC=C2)=N1	REAL300018353713	0	46	0.0	-71.54	375.49	11.38	-60.16
O=C([O-])CCC1=CC=C(C[NH+]2CCC(C(F)(F)F)CC2)O1	REAL300018353714	0	39	0.0	-71.35	319.94	9.68	-61.67
O=C([O-])CCC1=CC=C(CN2CCC(C(F)(F)F)CC2)O1	REAL300018353714	1	38	-1.0	-44.69	317.55	7.39	-37.30
O=C([O-])C1=CC(C[NH+]2CCC(C(F)(F)F)CC2)=CC=C1F	REAL300018353715	0	36	0.0	-77.96	298.71	9.73	-68.23
O=C([O-])C1=CC(CN2CCC(C(F)(F)F)CC2)=CC=C1F	REAL300018353715	1	35	-1.0	-52.72	295.97	7.38	-45.34
O=C([O-])C1=CC2=C(SC(C[NH+]3CCC(C(F)(F)F)CC3)=C2)S1	REAL300018353716	0	36	0.0	-81.93	323.24	10.49	-71.44
O=C([O-])C1=CC2=C(SC(CN3CCC(C(F)(F)F)CC3)=C2)S1	REAL300018353716	1	35	-1.0	-48.57	319.56	8.07	-40.50
O=C([O-])C1=C2N=CC(CN3CCC(C(F)(F)F)CC3)=CN2N=C1	REAL300018353717	0	37	-1.0	-61.92	314.72	6.26	-55.66
O=C([O-])C1=C2N=CC(C[NH+]3CCC(C(F)(F)F)CC3)=CN2N=C1	REAL300018353717	1	38	0.0	-99.62	318.04	8.68	-90.94
CC(OC1=CC=C(Cl)C=C1CN1CCC(C(F)(F)F)CC1)C(=O)[O-]	REAL300018353718	0	42	-1.0	-46.19	356.88	8.78	-37.41
CC(OC1=CC=C(Cl)C=C1C[NH+]1CCC(C(F)(F)F)CC1)C(=O)[O-]	REAL300018353718	1	43	0.0	-51.69	354.40	11.25	-40.44
O=C([O-])C1=CC(F)=C(CN2CCC(C(F)(F)F)CC2)C(F)=C1	REAL300018353719	0	35	-1.0	-41.69	299.89	7.33	-34.36
O=C([O-])C1=CN2C(CN3CCC(C(F)(F)F)CC3)=CN=C2C=C1	REAL300018353720	0	38	-1.0	-43.49	314.46	7.72	-35.77
O=C([O-])C1=CN2C(C[NH+]3CCC(C(F)(F)F)CC3)=CN=C2C=C1	REAL300018353720	1	39	0.0	-65.31	322.49	10.13	-55.18
CC1=CC(C(=O)[O-])=NC=C1C[NH+]1CCC(C(F)(F)F)CC1	REAL300018353721	0	38	0.0	-84.70	306.79	8.57	-76.13
CC1=CC(C(=O)[O-])=NC=C1CN1CCC(C(F)(F)F)CC1	REAL300018353721	1	37	-1.0	-53.54	305.74	6.47	-47.07
O=C([O-])C1=CN=C2C(C[NH+]3CCC(C(F)(F)F)CC3)=CC=CN12	REAL300018353722	0	39	0.0	-82.71	320.87	9.49	-73.22
O=C([O-])C1=CN=C2C(CN3CCC(C(F)(F)F)CC3)=CC=CN12	REAL300018353722	1	38	-1.0	-54.18	314.33	6.85	-47.33
O=C([O-])C1=CC=CC(CN2CCC(C(F)(F)F)CC2)=C1Br	REAL300018353723	0	35	-1.0	-50.66	305.85	7.74	-42.92
O=C([O-])C1=CC=CC(C[NH+]2CCC(C(F)(F)F)CC2)=C1Br	REAL300018353723	1	36	0.0	-69.08	306.74	10.23	-58.85
O=C([O-])[C@H]1C[C@H](N2C=CC(CN3CCC(C(F)(F)F)CC3)=N2)C1	REAL300018353724	0	42	-1.0	-45.80	340.19	7.11	-38.69
O=C([O-])[C@H]1C[C@H](N2N=CC=C2CN2CCC(C(F)(F)F)CC2)C1	REAL300018353725	0	42	-1.0	-49.52	333.65	7.15	-42.37
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH+]2CCC(C(F)(F)F)CC2)C1	REAL300018353725	1	43	0.0	-80.57	332.81	9.33	-71.24
O=C([O-])C1=CC(CN2CCC(C(F)(F)F)CC2)=CC(C(F)(F)F)=C1	REAL300018353726	0	38	-1.0	-45.20	330.15	8.34	-36.86
O=C([O-])C1=CC(C[NH+]2CCC(C(F)(F)F)CC2)=CC(C(F)(F)F)=C1	REAL300018353726	1	39	0.0	-70.83	332.96	10.68	-60.15
O=C([O-])C1=CC=C(O)C(C[NH+]2CCC(C(F)(F)F)CC2)=C1	REAL300018353727	0	37	0.0	-68.53	303.72	7.22	-61.31
O=C([O-])C1=CC(Br)=CC(CN2CCC(C(F)(F)F)CC2)=C1	REAL300018353728	0	35	-1.0	-45.98	312.74	7.96	-38.02
O=C([O-])C1=CC(Br)=CC(C[NH+]2CCC(C(F)(F)F)CC2)=C1	REAL300018353728	1	36	0.0	-69.66	315.55	10.30	-59.36
C[N@H+](CC1=CSC2=CC=CC=C12)CC1=CC=C(C(=O)[O-])C=C1	REAL300018353729	0	39	0.0	-80.69	330.37	11.99	-68.70
C[N@@H+](CC1=CSC2=CC=CC=C12)CC1=CC=C(C(=O)[O-])C=C1	REAL300018353729	1	39	0.0	-80.88	321.72	11.62	-69.26
C[N@H+](CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1)CC1=CSC2=CC=CC=C12	REAL300018353730	0	46	0.0	-62.73	379.57	14.23	-48.50
C[N@@H+](CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1)CC1=CSC2=CC=CC=C12	REAL300018353730	1	46	0.0	-63.81	387.17	14.55	-49.26
CC1=C(C(=O)[O-])C=C(C[N@@H+](C)CC2=CSC3=CC=CC=C23)O1	REAL300018353731	0	39	0.0	-69.85	325.91	10.76	-59.09
CC1=C(C(=O)[O-])C=C(C[N@H+](C)CC2=CSC3=CC=CC=C23)O1	REAL300018353731	1	39	0.0	-69.06	333.57	11.07	-57.99
CC1=C(C(=O)[O-])C=C(CN(C)CC2=CSC3=CC=CC=C23)O1	REAL300018353731	1	38	-1.0	-52.24	322.38	8.35	-43.89
C[N@H+](CC1=CSC2=CC=CC=C12)CC1=C(C(=O)[O-])OC=C1	REAL300018353732	0	36	0.0	-46.46	309.80	10.33	-36.13
C[N@@H+](CC1=CSC2=CC=CC=C12)CC1=C(C(=O)[O-])OC=C1	REAL300018353732	1	36	0.0	-46.36	301.27	9.92	-36.44
CN(CC1=CSC2=CC=CC=C12)CC1=C(C(=O)[O-])OC=C1	REAL300018353732	1	35	-1.0	-53.76	300.99	7.56	-46.20
C[N@H+](CC1=CC(C(=O)[O-])=CO1)CC1=CSC2=CC=CC=C12	REAL300018353733	0	36	0.0	-70.10	306.43	9.98	-60.12
C[N@@H+](CC1=CC(C(=O)[O-])=CO1)CC1=CSC2=CC=CC=C12	REAL300018353733	1	36	0.0	-69.41	314.00	10.28	-59.13
CN(CC1=CC(C(=O)[O-])=CO1)CC1=CSC2=CC=CC=C12	REAL300018353733	1	35	-1.0	-51.61	304.67	7.63	-43.98
CN(CC1=CN(CC(=O)[O-])N=N1)CC1=CSC2=CC=CC=C12	REAL300018353734	0	37	-1.0	-50.84	326.09	6.44	-44.40
C[N@H+](CC1=CC=C(C(=O)[O-])O1)CC1=CSC2=CC=CC=C12	REAL300018353735	0	36	0.0	-70.29	306.16	10.24	-60.05
C[N@@H+](CC1=CC=C(C(=O)[O-])O1)CC1=CSC2=CC=CC=C12	REAL300018353735	1	36	0.0	-70.71	313.75	10.53	-60.18
CN(CC1=CC=C(C(=O)[O-])O1)CC1=CSC2=CC=CC=C12	REAL300018353735	1	35	-1.0	-52.38	311.63	8.18	-44.20
C[N@H+](CC1=CC=C(C(=O)[O-])O1)CC1=CSC2=CC=CC=C12	REAL300018353736	0	36	0.0	-70.29	306.16	10.24	-60.05
C[N@@H+](CC1=CC=C(C(=O)[O-])O1)CC1=CSC2=CC=CC=C12	REAL300018353736	1	36	0.0	-70.71	313.75	10.53	-60.18
CN(CC1=CC=C(C(=O)[O-])O1)CC1=CSC2=CC=CC=C12	REAL300018353736	1	35	-1.0	-52.38	311.63	8.18	-44.20
C[N@H+](CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1)CC1=CSC2=CC=CC=C12	REAL300018353737	0	46	0.0	-82.92	383.30	13.59	-69.33
C[N@@H+](CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1)CC1=CSC2=CC=CC=C12	REAL300018353737	1	46	0.0	-82.97	390.92	13.88	-69.09
C[N@H+](CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1)CC1=CSC2=CC=CC=C12	REAL300018353738	0	46	0.0	-82.92	383.30	13.59	-69.33
C[N@@H+](CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1)CC1=CSC2=CC=CC=C12	REAL300018353738	1	46	0.0	-82.97	390.92	13.88	-69.09
C[N@H+](CC1=CSC2=CC=CC=C12)CC1=CC=CC(C(=O)[O-])=C1	REAL300018353739	0	39	0.0	-72.16	330.39	12.00	-60.16
C[N@@H+](CC1=CSC2=CC=CC=C12)CC1=CC=CC(C(=O)[O-])=C1	REAL300018353739	1	39	0.0	-71.93	321.61	11.61	-60.32
C[N@H+](CC1=CSC2=CC=CC=C12)CC1=CN(C2=CC=CC=C2)N=C1C(=O)[O-]	REAL300018353740	0	46	0.0	-57.05	387.13	13.25	-43.80
C[N@@H+](CC1=CSC2=CC=CC=C12)CC1=CN(C2=CC=CC=C2)N=C1C(=O)[O-]	REAL300018353740	1	46	0.0	-56.95	378.29	12.82	-44.13
CN(CC1=CSC2=CC=CC=C12)CC1=CN(C2=CC=CC=C2)N=C1C(=O)[O-]	REAL300018353740	1	45	-1.0	-63.46	379.32	10.56	-52.90
CN(CC1=CC(C(=O)[O-])=NN1)CC1=CSC2=CC=CC=C12	REAL300018353741	0	35	-1.0	-55.66	301.94	5.87	-49.79
C[N@H+](CC1=CC(C(=O)[O-])=NN1)CC1=CSC2=CC=CC=C12	REAL300018353741	1	36	0.0	-78.81	304.16	8.04	-70.77
C[N@@H+](CC1=CC(C(=O)[O-])=NN1)CC1=CSC2=CC=CC=C12	REAL300018353741	1	36	0.0	-79.34	312.62	8.60	-70.74
CC1=CC(C[N@H+](C)CC2=CSC3=CC=CC=C23)=CC(C)=C1OCC(=O)[O-]	REAL300018353742	0	49	0.0	-82.83	403.16	13.74	-69.09
CC1=CC(C[N@@H+](C)CC2=CSC3=CC=CC=C23)=CC(C)=C1OCC(=O)[O-]	REAL300018353742	1	49	0.0	-83.07	396.90	13.44	-69.63
CC1=NN(CCC(=O)[O-])C(C)=C1C[N@H+](C)CC1=CSC2=CC=CC=C12	REAL300018353743	0	48	0.0	-73.10	390.13	11.52	-61.58
CC1=NN(CCC(=O)[O-])C(C)=C1C[N@@H+](C)CC1=CSC2=CC=CC=C12	REAL300018353743	1	48	0.0	-73.22	381.85	11.14	-62.08
CC1=NN(CCC(=O)[O-])C(C)=C1CN(C)CC1=CSC2=CC=CC=C12	REAL300018353743	1	47	-1.0	-47.94	380.17	8.82	-39.12
C[N@H+](CC1=CSC2=CC=CC=C12)CC1=CC=C(OCC(=O)[O-])C=C1	REAL300018353744	0	43	0.0	-78.83	361.44	12.28	-66.55
C[N@@H+](CC1=CSC2=CC=CC=C12)CC1=CC=C(OCC(=O)[O-])C=C1	REAL300018353744	1	43	0.0	-78.95	352.80	11.89	-67.06
C[N@H+](CC1=CSC2=CC=CC=C12)CC1=CC=C(OCC(=O)[O-])C=C1	REAL300018353745	0	43	0.0	-78.83	361.44	12.28	-66.55
C[N@@H+](CC1=CSC2=CC=CC=C12)CC1=CC=C(OCC(=O)[O-])C=C1	REAL300018353745	1	43	0.0	-78.95	352.80	11.89	-67.06
C[N@H+](CC1=CSC(C(=O)[O-])=C1)CC1=CSC2=CC=CC=C12	REAL300018353746	0	36	0.0	-71.36	312.53	10.72	-60.64
C[N@@H+](CC1=CSC(C(=O)[O-])=C1)CC1=CSC2=CC=CC=C12	REAL300018353746	1	36	0.0	-70.72	321.24	11.06	-59.66
CN(CC1=CC(C(=O)[O-])=NO1)CC1=CSC2=CC=CC=C12	REAL300018353747	0	34	-1.0	-52.09	306.12	7.22	-44.87
C[N@H+](CC1=CC(C(=O)[O-])=NO1)CC1=CSC2=CC=CC=C12	REAL300018353747	1	35	0.0	-76.80	300.64	9.25	-67.55
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C[N@H+](CC1=CSC2=CC=CC=C12)CC1=CC=CC(C(=O)[O-])=N1	REAL300018353748	0	38	0.0	-71.34	326.84	10.15	-61.19
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O=C([O-])COC1=CC=C(C[NH+]2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)C=C1	REAL300018353792	1	48	0.0	-86.89	384.76	10.62	-76.27
O=C([O-])COC1=CC=C(CN2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)C=C1	REAL300018353793	0	47	-1.0	-52.77	382.76	8.40	-44.37
O=C([O-])COC1=CC=C(C[NH+]2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)C=C1	REAL300018353793	1	48	0.0	-86.89	384.76	10.62	-76.27
O=C([O-])C1=CC(CN2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)=CS1	REAL300018353794	0	40	-1.0	-53.15	342.52	7.24	-45.91
O=C([O-])C1=CC(C[NH+]2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)=CS1	REAL300018353794	1	41	0.0	-80.95	344.52	9.41	-71.54
O=C([O-])C1=NOC(CN2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)=C1	REAL300018353795	0	39	-1.0	-56.49	329.54	5.70	-50.79
O=C([O-])C1=CC=CC(CN2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)=N1	REAL300018353796	0	42	-1.0	-57.66	348.11	6.29	-51.37
O=C([O-])C1=NOC(CN2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)=C1	REAL300018353797	0	39	-1.0	-56.49	329.54	5.70	-50.79
CC(OC1=CC=C(CN2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)C=C1)C(=O)[O-]	REAL300018353798	0	50	-1.0	-53.46	400.63	9.00	-44.46
CC(OC1=CC=C(C[NH+]2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)C=C1)C(=O)[O-]	REAL300018353798	1	51	0.0	-88.00	402.64	11.21	-76.79
O=C([O-])C=CC1=CC=C(CN2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)O1	REAL300018353799	0	44	-1.0	-57.97	369.50	6.26	-51.71
O=C([O-])C=CC1=CC=C(C[NH+]2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)O1	REAL300018353799	1	45	0.0	-88.11	371.49	8.47	-79.64
CC1=C(CN2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)C=C(C(=O)[O-])O1	REAL300018353800	0	43	-1.0	-58.15	355.91	7.14	-51.01
CC1=C(C[NH+]2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)C=C(C(=O)[O-])O1	REAL300018353800	1	44	0.0	-83.66	358.88	9.59	-74.07
CC1=C(C(=O)[O-])OC(CN2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)=C1	REAL300018353801	0	43	-1.0	-55.02	353.03	7.25	-47.77
CC1=C(C(=O)[O-])OC(C[NH+]2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)=C1	REAL300018353801	1	44	0.0	-77.40	354.96	9.48	-67.92
O=C([O-])C1=CC=C(CN2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)C=C1Cl	REAL300018353802	0	43	-1.0	-54.97	363.29	8.34	-46.63
O=C([O-])C1=CC=C(C[NH+]2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)C=C1Cl	REAL300018353802	1	44	0.0	-87.33	366.60	10.79	-76.54
CN1C=C(CN2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)C(C(=O)[O-])=N1	REAL300018353803	0	43	-1.0	-57.68	343.57	5.58	-52.10
CN1C=C(C[NH+]2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)C(C(=O)[O-])=N1	REAL300018353803	1	44	0.0	-57.98	355.06	8.22	-49.76
CCC1=C(C(=O)[O-])C=C(CN2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)O1	REAL300018353804	0	46	-1.0	-56.90	374.73	7.91	-48.99
CCC1=C(C(=O)[O-])C=C(C[NH+]2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)O1	REAL300018353804	1	47	0.0	-78.30	377.24	10.19	-68.11
O=C([O-])C1=CC=C(CN2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)N=C1	REAL300018353805	0	42	-1.0	-51.98	347.40	6.27	-45.71
O=C([O-])C1=CC=C(C[NH+]2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)N=C1	REAL300018353805	1	43	0.0	-78.91	349.42	8.48	-70.43
CN1N=C(C(=O)[O-])C=C1CN1CCN(C2=CC=CC([N+](=O)[O-])=C2)CC1	REAL300018353806	0	43	-1.0	-64.10	355.58	5.83	-58.27
O=C([O-])CCC1=CC=C(CN2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)O1	REAL300018353807	0	46	-1.0	-49.89	377.05	8.04	-41.85
O=C([O-])CCC1=CC=C(C[NH+]2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)O1	REAL300018353807	1	47	0.0	-77.07	379.52	10.33	-66.74
O=C([O-])C1=CC(CN2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)=CC=C1F	REAL300018353808	0	43	-1.0	-62.05	356.23	8.15	-53.90
O=C([O-])C1=CC(C[NH+]2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)=CC=C1F	REAL300018353808	1	44	0.0	-83.97	358.63	10.42	-73.55
O=C([O-])C1=C2N=CC(CN3CCN(C4=CC=CC([N+](=O)[O-])=C4)CC3)=CN2N=C1	REAL300018353809	0	45	-1.0	-67.19	375.14	7.06	-60.13
O=C([O-])C1=CC=C(CN2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)C=N1	REAL300018353810	0	42	-1.0	-58.92	347.42	6.26	-52.66
O=C([O-])C1=CC=C(C[NH+]2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)C=N1	REAL300018353810	1	43	0.0	-90.63	349.89	8.62	-82.01
O=C([O-])C1=CC(F)=C(CN2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)C(F)=C1	REAL300018353811	0	43	-1.0	-47.53	360.38	8.10	-39.43
O=C([O-])C1=CN2C(CN3CCN(C4=CC=CC([N+](=O)[O-])=C4)CC3)=CN=C2C=C1	REAL300018353812	0	46	-1.0	-47.21	379.60	8.51	-38.70
CC1=CC(C(=O)[O-])=NC=C1CN1CCN(C2=CC=CC([N+](=O)[O-])=C2)CC1	REAL300018353813	0	45	-1.0	-60.26	367.22	6.99	-53.27
CC1=CC(C(=O)[O-])=NC=C1C[NH+]1CCN(C2=CC=CC([N+](=O)[O-])=C2)CC1	REAL300018353813	1	46	0.0	-92.81	366.43	9.23	-83.58
O=C([O-])[C@@H]1CC[C@H](C[NH+]2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)C1	REAL300018353814	0	47	0.0	-76.23	357.82	10.14	-66.09
O=C([O-])C1=CN=C2C(CN3CCN(C4=CC=CC([N+](=O)[O-])=C4)CC3)=CC=CN12	REAL300018353815	0	46	-1.0	-58.97	378.01	7.86	-51.11
O=C([O-])C1=CN=C2C(C[NH+]3CCN(C4=CC=CC([N+](=O)[O-])=C4)CC3)=CC=CN12	REAL300018353815	1	47	0.0	-85.84	380.55	10.14	-75.70
O=C([O-])[C@H]1C[C@H](N2C=CC(CN3CCN(C4=CC=CC([N+](=O)[O-])=C4)CC3)=N2)C1	REAL300018353816	0	50	-1.0	-51.49	398.51	7.69	-43.80
O=C([O-])[C@H]1C[C@H](N2N=CC=C2CN2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)C1	REAL300018353817	0	50	-1.0	-59.73	389.43	7.58	-52.15
O=C([O-])C1=CC=C(O)C(C[NH+]2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)=C1	REAL300018353818	0	45	0.0	-78.73	363.32	7.86	-70.87
O=C([O-])C1=CC=C(O)C(CN2CCN(C3=CC=CC([N+](=O)[O-])=C3)CC2)=C1	REAL300018353818	1	44	-1.0	-56.05	363.33	5.36	-50.69
O=C([O-])C1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)C=C1	REAL300018353819	0	43	0.0	-82.33	357.88	12.50	-69.83
O=C([O-])C1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)C=C1	REAL300018353819	1	42	-1.0	-51.64	357.55	11.44	-40.20
CC1=C(C(=O)[O-])C=C(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)O1	REAL300018353820	0	42	-1.0	-51.21	358.56	10.39	-40.82
CC1=C(C(=O)[O-])C=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)O1	REAL300018353820	1	43	0.0	-70.16	358.92	11.47	-58.69
O=C([O-])C1=C(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)C=CO1	REAL300018353821	0	39	-1.0	-51.53	336.96	9.76	-41.77
O=C([O-])C1=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)C=CO1	REAL300018353821	1	40	0.0	-49.74	328.17	10.53	-39.21
O=C([O-])CN1CCC([NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)CC1	REAL300018353822	0	48	0.0	-67.59	370.26	9.72	-57.87
O=C([O-])C1=COC(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)=C1	REAL300018353823	0	39	-1.0	-50.68	343.52	9.88	-40.80
O=C([O-])C1=COC(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)=C1	REAL300018353823	1	40	0.0	-71.62	340.90	10.75	-60.87
O=C([O-])C1CCC([NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)CC1	REAL300018353824	0	46	0.0	-71.80	357.05	11.86	-59.94
O=C([O-])CN1C=C(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)N=N1	REAL300018353825	0	41	-1.0	-48.19	357.19	8.47	-39.72
O=C([O-])C1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)O1	REAL300018353826	0	39	-1.0	-51.21	340.31	9.92	-41.29
O=C([O-])C1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)O1	REAL300018353826	1	40	0.0	-73.93	340.70	11.00	-62.93
O=C([O-])C1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)O1	REAL300018353827	0	39	-1.0	-51.21	340.31	9.92	-41.29
O=C([O-])C1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)O1	REAL300018353827	1	40	0.0	-73.93	340.70	11.00	-62.93
CC(C)(CC[NH2+]C(C1=CC=CC=C1)C1=CC=C(F)C=C1)C(=O)[O-]	REAL300018353828	0	45	0.0	-63.96	353.37	11.29	-52.67
O=C([O-])C1CCC([NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)CC1	REAL300018353829	0	46	0.0	-71.80	357.05	11.86	-59.94
O=C([O-])C1=CC=CC(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)=C1	REAL300018353830	0	43	0.0	-76.80	357.84	12.49	-64.31
O=C([O-])C1=CC=CC(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)=C1	REAL300018353830	1	42	-1.0	-54.43	360.42	11.62	-42.81
O=C([O-])C1=NNC(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)=C1	REAL300018353831	0	39	-1.0	-52.99	341.77	8.07	-44.92
O=C([O-])C1=NNC(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)=C1	REAL300018353831	1	40	0.0	-79.15	339.29	8.93	-70.22
CC1=CC(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)=CC(C)=C1OCC(=O)[O-]	REAL300018353832	0	53	0.0	-85.13	433.04	14.33	-70.80
CC1=CC(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)=CC(C)=C1OCC(=O)[O-]	REAL300018353832	1	52	-1.0	-50.15	435.61	13.46	-36.69
O=C([O-])CCC[NH+]1CCC(NC(C2=CC=CC=C2)C2=CC=C(F)C=C2)CC1	REAL300018353833	0	54	0.0	-58.15	412.88	12.14	-46.01
O=C([O-])COC1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)C=C1	REAL300018353834	0	47	0.0	-81.14	388.94	12.78	-68.36
O=C([O-])COC1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)C=C1	REAL300018353834	1	46	-1.0	-48.85	388.61	11.72	-37.13
O=C([O-])COC1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)C=C1	REAL300018353835	0	47	0.0	-81.14	388.94	12.78	-68.36
O=C([O-])COC1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)C=C1	REAL300018353835	1	46	-1.0	-48.85	388.61	11.72	-37.13
O=C([O-])C1=CC(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)=CS1	REAL300018353836	0	40	0.0	-71.01	348.38	11.56	-59.45
O=C([O-])C1=CC(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)=CS1	REAL300018353836	1	39	-1.0	-48.45	350.95	10.68	-37.77
O=C([O-])CC1CCC([NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)CC1	REAL300018353837	0	49	0.0	-64.36	367.56	12.69	-51.67
O=C([O-])C1=NOC(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)=C1	REAL300018353838	0	38	-1.0	-51.02	337.62	9.17	-41.85
O=C([O-])C1=CC=CC(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)=N1	REAL300018353839	0	41	-1.0	-55.84	353.34	9.59	-46.25
O=C([O-])C1=CC=CC(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)=N1	REAL300018353839	1	42	0.0	-75.62	353.72	10.67	-64.95
O=C([O-])C1=NOC(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)=C1	REAL300018353840	0	38	-1.0	-51.02	337.62	9.17	-41.85
CC([NH2+]C(C1=CC=CC=C1)C1=CC=C(F)C=C1)C1CC1C(=O)[O-]	REAL300018353841	0	43	0.0	-60.67	346.33	11.52	-49.15
O=C([O-])CC1CC([NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)C1	REAL300018353842	0	43	0.0	-68.39	338.85	11.17	-57.22
CC(OC1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)C=C1)C(=O)[O-]	REAL300018353843	0	50	0.0	-82.22	406.82	13.38	-68.84
CC(OC1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)C=C1)C(=O)[O-]	REAL300018353843	1	49	-1.0	-49.30	406.50	12.31	-36.99
CC1CC([NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)CCC1C(=O)[O-]	REAL300018353844	0	49	0.0	-72.89	367.09	12.12	-60.77
O=C([O-])C=CC1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)O1	REAL300018353845	0	43	-1.0	-55.38	374.81	9.52	-45.86
O=C([O-])C=CC1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)O1	REAL300018353845	1	44	0.0	-85.82	375.19	10.60	-75.22
O=C([O-])C(F)(F)C1CCCC([NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)C1	REAL300018353846	0	49	0.0	-67.05	383.87	12.59	-54.46
O=C([O-])C(F)(F)C1CCC([NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)C1	REAL300018353847	0	46	0.0	-66.10	370.90	12.18	-53.92
CC1=C(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)C=C(C(=O)[O-])O1	REAL300018353848	0	42	-1.0	-51.88	361.38	10.56	-41.32
CC1=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)C=C(C(=O)[O-])O1	REAL300018353848	1	43	0.0	-72.89	356.49	11.54	-61.35
CC1=C(C(=O)[O-])OC(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)=C1	REAL300018353849	0	42	-1.0	-53.66	361.18	10.72	-42.94
CC1=C(C(=O)[O-])OC(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)=C1	REAL300018353849	1	43	0.0	-74.28	358.65	11.59	-62.69
O=C([O-])C1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)C=C1Cl	REAL300018353850	0	43	0.0	-81.92	370.35	12.88	-69.04
O=C([O-])C1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)C=C1Cl	REAL300018353850	1	42	-1.0	-50.08	370.05	11.82	-38.26
CC(CC(C)(C)CC(=O)[O-])[NH2+]C(C1=CC=CC=C1)C1=CC=C(F)C=C1	REAL300018353851	0	51	0.0	-60.85	370.36	12.28	-48.57
CC1C(CC(=O)[O-])CCC1[NH2+]C(C1=CC=CC=C1)C1=CC=C(F)C=C1	REAL300018353852	0	49	0.0	-62.82	365.92	12.72	-50.10
CC1(C(=O)[O-])CC([NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)C1	REAL300018353853	0	43	0.0	-63.36	338.57	10.91	-52.45
CN1C=C(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)C(C(=O)[O-])=N1	REAL300018353854	0	42	-1.0	-54.40	360.68	9.46	-44.94
CN1C=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)C(C(=O)[O-])=N1	REAL300018353854	1	43	0.0	-51.02	357.83	10.33	-40.69
CCC1=C(C(=O)[O-])C=C(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)O1	REAL300018353855	0	45	-1.0	-51.85	380.05	11.17	-40.68
CCC1=C(C(=O)[O-])C=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)O1	REAL300018353855	1	46	0.0	-70.59	380.41	12.25	-58.34
O=C([O-])CCCC1CCCC([NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)C1	REAL300018353856	0	55	0.0	-76.20	417.92	14.03	-62.17
CC(CCCC(C)(C)C(=O)[O-])[NH2+]C(C1=CC=CC=C1)C1=CC=C(F)C=C1	REAL300018353857	0	54	0.0	-73.14	410.21	13.42	-59.72
O=C([O-])C1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)N=C1	REAL300018353858	0	41	-1.0	-48.19	352.72	9.59	-38.60
O=C([O-])C1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)N=C1	REAL300018353858	1	42	0.0	-74.46	353.01	10.66	-63.80
O=C([O-])C1(C2=CC=CC=C2)CC([NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)C1	REAL300018353859	0	50	0.0	-57.67	394.89	13.89	-43.78
CN1N=C(C(=O)[O-])C=C1CNC(C1=CC=CC=C1)C1=CC=C(F)C=C1	REAL300018353860	0	42	-1.0	-55.85	362.26	9.30	-46.55
CN1N=C(C(=O)[O-])C=C1C[NH2+]C(C1=CC=CC=C1)C1=CC=C(F)C=C1	REAL300018353860	1	43	0.0	-85.53	359.70	10.16	-75.37
O=C([O-])CCC1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)O1	REAL300018353861	0	45	-1.0	-47.72	385.20	11.51	-36.21
O=C([O-])CCC1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)O1	REAL300018353861	1	46	0.0	-71.75	382.63	12.38	-59.37
O=C([O-])C1=CC(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)=CC=C1F	REAL300018353862	0	43	0.0	-82.96	362.39	12.52	-70.44
O=C([O-])C1=CC(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)=CC=C1F	REAL300018353862	1	42	-1.0	-55.18	362.09	11.45	-43.73
O=C([O-])CCC1CC([NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)C1	REAL300018353863	0	46	0.0	-71.75	361.71	12.01	-59.74
O=C([O-])C1=CC2=C(SC(C[NH2+]C(C3=CC=CC=C3)C3=CC=C(F)C=C3)=C2)S1	REAL300018353864	0	43	0.0	-83.97	386.12	13.18	-70.79
O=C([O-])C1=CC2=C(SC(CNC(C3=CC=CC=C3)C3=CC=C(F)C=C3)=C2)S1	REAL300018353864	1	42	-1.0	-49.72	388.62	12.32	-37.40
O=C([O-])C1=C2N=CC(CNC(C3=CC=CC=C3)C3=CC=C(F)C=C3)=CN2N=C1	REAL300018353865	0	44	-1.0	-62.94	380.34	10.38	-52.56
O=C([O-])C1=C2N=CC(C[NH2+]C(C3=CC=CC=C3)C3=CC=C(F)C=C3)=CN2N=C1	REAL300018353865	1	45	0.0	-100.49	380.64	11.45	-89.04
O=C([O-])C1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)C=N1	REAL300018353866	0	42	0.0	-85.38	353.59	10.71	-74.67
O=C([O-])C1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)C=N1	REAL300018353866	1	41	-1.0	-54.08	353.22	9.63	-44.45
O=C([O-])C1=CN2C(CNC(C3=CC=CC=C3)C3=CC=C(F)C=C3)=CN=C2C=C1	REAL300018353867	0	45	-1.0	-48.34	387.22	12.05	-36.29
O=C([O-])C1=CN2C(C[NH2+]C(C3=CC=CC=C3)C3=CC=C(F)C=C3)=CN=C2C=C1	REAL300018353867	1	46	0.0	-63.01	384.68	12.91	-50.10
CC1=CC(C(=O)[O-])=NC=C1C[NH2+]C(C1=CC=CC=C1)C1=CC=C(F)C=C1	REAL300018353868	0	45	0.0	-82.52	363.68	11.11	-71.41
CC1=CC(C(=O)[O-])=NC=C1CNC(C1=CC=CC=C1)C1=CC=C(F)C=C1	REAL300018353868	1	44	-1.0	-54.96	370.79	10.41	-44.55
O=C([O-])[C@@H]1CC[C@H](C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)C1	REAL300018353869	0	46	0.0	-75.57	362.37	12.15	-63.42
O=C([O-])C1=CN=C2C(C[NH2+]C(C3=CC=CC=C3)C3=CC=C(F)C=C3)=CC=CN12	REAL300018353870	0	46	0.0	-85.54	383.57	12.21	-73.33
O=C([O-])C1=CN=C2C(CNC(C3=CC=CC=C3)C3=CC=C(F)C=C3)=CC=CN12	REAL300018353870	1	45	-1.0	-56.83	383.22	11.14	-45.69
O=C([O-])[C@H]1C[C@H](N2C=CC(CNC(C3=CC=CC=C3)C3=CC=C(F)C=C3)=N2)C1	REAL300018353871	0	49	-1.0	-47.51	406.94	11.22	-36.29
O=C([O-])[C@H]1C[C@H](N2N=CC=C2CNC(C2=CC=CC=C2)C2=CC=C(F)C=C2)C1	REAL300018353872	0	49	-1.0	-52.20	408.17	11.53	-40.67
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)C1	REAL300018353872	1	50	0.0	-82.43	405.69	12.39	-70.04
O=C([O-])C1=CC=C(O)C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(F)C=C2)=C1	REAL300018353873	0	44	0.0	-72.61	365.47	9.89	-62.72
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300018353874	0	43	0.0	-88.07	359.23	7.93	-80.14
CCNC(=O)C1=CC=CC(CNCC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300018353874	1	42	-1.0	-58.35	356.08	6.58	-51.77
CCNC(=O)C1=CC=CC(CNCC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)=C1	REAL300018353875	0	49	-1.0	-65.64	412.25	9.08	-56.56
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)=C1	REAL300018353875	1	50	0.0	-74.52	415.38	10.44	-64.08
CCNC(=O)C1=CC=CC(CNCC2=CC(C(=O)[O-])=C(C)O2)=C1	REAL300018353876	0	42	-1.0	-56.44	357.13	5.54	-50.90
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC(C(=O)[O-])=C(C)O2)=C1	REAL300018353876	1	43	0.0	-75.97	360.29	6.90	-69.07
CCNC(=O)C1=CC=CC(C[NH2+]CC2=C(C(=O)[O-])OC=C2)=C1	REAL300018353877	0	40	0.0	-47.64	336.96	6.20	-41.44
CCNC(=O)C1=CC=CC(CNCC2=C(C(=O)[O-])OC=C2)=C1	REAL300018353877	1	39	-1.0	-55.67	335.48	4.79	-50.88
CCNC(=O)C1=CC=CC(C[NH2+]C2CCN(CC(=O)[O-])CC2)=C1	REAL300018353878	0	48	0.0	-69.59	371.21	5.13	-64.46
CCNC(=O)C1=CC=CC(CNCC2=CC(C(=O)[O-])=CO2)=C1	REAL300018353879	0	39	-1.0	-56.04	339.15	4.81	-51.23
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC(C(=O)[O-])=CO2)=C1	REAL300018353879	1	40	0.0	-76.48	342.30	6.18	-70.30
CCNC(=O)C1=CC=CC(C[NH2+]C2CCC(C(=O)[O-])CC2)=C1	REAL300018353880	0	46	0.0	-74.79	358.42	7.32	-67.47
CCNC(=O)C1=CC=CC(CNCC2=CN(CC(=O)[O-])N=N2)=C1	REAL300018353881	0	41	-1.0	-59.66	352.82	3.39	-56.27
CCNC(=O)C1=CC=CC(CNCC2=CC=C(C(=O)[O-])O2)=C1	REAL300018353882	0	39	-1.0	-61.44	338.89	5.07	-56.37
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=C(C(=O)[O-])O2)=C1	REAL300018353882	1	40	0.0	-80.37	342.04	6.43	-73.94
CCNC(=O)C1=CC=CC(CNCC2=CC=C(C(=O)[O-])O2)=C1	REAL300018353883	0	39	-1.0	-61.44	338.89	5.07	-56.37
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=C(C(=O)[O-])O2)=C1	REAL300018353883	1	40	0.0	-80.37	342.04	6.43	-73.94
CCNC(=O)C1=CC=CC(CNCC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)=C1	REAL300018353884	0	49	-1.0	-60.36	416.02	8.42	-51.94
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)=C1	REAL300018353884	1	50	0.0	-91.34	419.17	9.78	-81.56
CCNC(=O)C1=CC=CC(CNCC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)=C1	REAL300018353885	0	49	-1.0	-60.36	416.02	8.42	-51.94
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)=C1	REAL300018353885	1	50	0.0	-91.34	419.17	9.78	-81.56
CCNC(=O)C1=CC=CC(C[NH2+]C2CCC(C(=O)[O-])CC2)=C1	REAL300018353886	0	46	0.0	-74.79	358.42	7.32	-67.47
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018353887	0	43	0.0	-83.21	359.24	7.92	-75.29
CCNC(=O)C1=CC=CC(CNCC2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018353887	1	42	-1.0	-55.72	356.08	6.57	-49.15
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])=C1	REAL300018353888	0	50	0.0	-69.09	414.03	9.16	-59.93
CCNC(=O)C1=CC=CC(CNCC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])=C1	REAL300018353888	1	49	-1.0	-77.65	413.34	7.73	-69.92
CCNC(=O)C1=CC=CC(CNCC2=CC(C(=O)[O-])=NN2)=C1	REAL300018353889	0	39	-1.0	-59.27	337.48	3.00	-56.27
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC(C(=O)[O-])=NN2)=C1	REAL300018353889	1	40	0.0	-85.15	340.64	4.37	-80.78
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC(C)=C(OCC(=O)[O-])C(C)=C2)=C1	REAL300018353890	0	53	0.0	-89.53	434.39	9.75	-79.78
CCNC(=O)C1=CC=CC(CNCC2=CC(C)=C(OCC(=O)[O-])C(C)=C2)=C1	REAL300018353890	1	52	-1.0	-55.69	431.23	8.39	-47.30
CCNC(=O)C1=CC=CC(CNC2CC[NH+](CCCC(=O)[O-])CC2)=C1	REAL300018353891	0	54	0.0	-60.42	415.13	7.50	-52.92
CCNC(=O)C1=CC=CC(C[NH2+]C2CC[NH+](CCCC(=O)[O-])CC2)=C1	REAL300018353891	1	55	1.0	-120.09	416.48	8.69	-111.40
CCNC(=O)C1=CC=CC(C[NH2+]CC2=C(C)N(CCC(=O)[O-])N=C2C)=C1	REAL300018353892	0	52	0.0	-80.18	423.60	7.66	-72.52
CCNC(=O)C1=CC=CC(CNCC2=C(C)N(CCC(=O)[O-])N=C2C)=C1	REAL300018353892	1	51	-1.0	-54.09	419.44	6.28	-47.81
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=C(OCC(=O)[O-])C=C2)=C1	REAL300018353893	0	47	0.0	-85.59	390.29	8.21	-77.38
CCNC(=O)C1=CC=CC(CNCC2=CC=C(OCC(=O)[O-])C=C2)=C1	REAL300018353893	1	46	-1.0	-55.24	387.14	6.85	-48.39
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=C(OCC(=O)[O-])C=C2)=C1	REAL300018353894	0	47	0.0	-85.59	390.29	8.21	-77.38
CCNC(=O)C1=CC=CC(CNCC2=CC=C(OCC(=O)[O-])C=C2)=C1	REAL300018353894	1	46	-1.0	-55.24	387.14	6.85	-48.39
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CSC(C(=O)[O-])=C2)=C1	REAL300018353895	0	40	0.0	-76.01	349.77	6.98	-69.03
CCNC(=O)C1=CC=CC(CNCC2=CSC(C(=O)[O-])=C2)=C1	REAL300018353895	1	39	-1.0	-54.38	346.61	5.63	-48.75
CCNC(=O)C1=CC=CC(C[NH2+]C2CCC(CC(=O)[O-])CC2)=C1	REAL300018353896	0	49	0.0	-70.68	375.49	7.94	-62.74
CCNC(=O)C1=CC=CC(CNCC2=CC(C(=O)[O-])=NO2)=C1	REAL300018353897	0	38	-1.0	-57.60	333.29	4.11	-53.49
CCNC(=O)C1=CC=CC(CNCC2=CC=CC(C(=O)[O-])=N2)=C1	REAL300018353898	0	41	-1.0	-64.55	351.92	4.73	-59.82
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=CC(C(=O)[O-])=N2)=C1	REAL300018353898	1	42	0.0	-82.07	355.07	6.10	-75.97
CCNC(=O)C1=CC=CC(CNCC2=CC(C(=O)[O-])=NO2)=C1	REAL300018353899	0	38	-1.0	-57.60	333.29	4.11	-53.49
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=C(OC(C)C(=O)[O-])C=C2)=C1	REAL300018353900	0	50	0.0	-85.99	408.17	8.80	-77.19
CCNC(=O)C1=CC=CC(CNCC2=CC=C(OC(C)C(=O)[O-])C=C2)=C1	REAL300018353900	1	49	-1.0	-55.80	405.01	7.45	-48.35
CCNC(=O)C1=CC=CC(C[NH2+]CC2=C3C=C(C(=O)[O-])OC3=C(OC)C=C2)=C1	REAL300018353901	0	50	0.0	-81.08	417.81	7.93	-73.15
CCNC(=O)C1=CC=CC(C[NH2+]C2CCC(C(=O)[O-])C(C)C2)=C1	REAL300018353902	0	49	0.0	-76.21	368.54	7.56	-68.65
CCNC(=O)C1=CC=CC(CNCC2=CC=C(C=CC(=O)[O-])O2)=C1	REAL300018353903	0	43	-1.0	-65.73	373.38	4.67	-61.06
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=C(C=CC(=O)[O-])O2)=C1	REAL300018353903	1	44	0.0	-91.31	376.54	6.03	-85.28
CCNC(=O)C1=CC=CC(C[NH2+]C2CCCC(C(F)(F)C(=O)[O-])C2)=C1	REAL300018353904	0	49	0.0	-70.92	385.19	8.03	-62.89
CCNC(=O)C1=CC=CC(C[NH2+]C2CCC(C(F)(F)C(=O)[O-])C2)=C1	REAL300018353905	0	46	0.0	-72.73	370.04	7.61	-65.12
CCNC(=O)C1=CC=CC(C[NH2+]CC2=C(C)OC(C(=O)[O-])=C2)=C1	REAL300018353906	0	43	0.0	-83.47	361.06	7.08	-76.39
CCNC(=O)C1=CC=CC(CNCC2=C(C)OC(C(=O)[O-])=C2)=C1	REAL300018353906	1	42	-1.0	-59.08	359.92	5.69	-53.39
CCNC(=O)C1=CC=CC(CNCC2=CC(C)=C(C(=O)[O-])O2)=C1	REAL300018353907	0	42	-1.0	-62.51	356.86	5.66	-56.85
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC(C)=C(C(=O)[O-])O2)=C1	REAL300018353907	1	43	0.0	-80.80	360.01	7.02	-73.78
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(Cl)=C2)=C1	REAL300018353908	0	43	0.0	-87.72	371.74	8.32	-79.40
CCNC(=O)C1=CC=CC(CNCC2=CC=C(C(=O)[O-])C(Cl)=C2)=C1	REAL300018353908	1	42	-1.0	-55.61	368.59	6.96	-48.65
CCNC(=O)C1=CC=CC(C[NH2+]C(C)CC(C)(C)CC(=O)[O-])=C1	REAL300018353909	0	51	0.0	-62.69	377.48	8.23	-54.46
CCNC(=O)C1=CC=CC(C[NH2+]C2CCC(CC(=O)[O-])C2C)=C1	REAL300018353910	0	49	0.0	-75.93	379.06	8.01	-67.92
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)=C1	REAL300018353911	0	46	0.0	-81.77	387.67	8.99	-72.78
CCNC(=O)C1=CC=CC(CNCC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)=C1	REAL300018353911	1	45	-1.0	-52.87	386.61	8.04	-44.83
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CN(C)N=C2C(=O)[O-])=C1	REAL300018353912	0	43	0.0	-55.83	359.18	5.76	-50.07
CCNC(=O)C1=CC=CC(CNCC2=CN(C)N=C2C(=O)[O-])=C1	REAL300018353912	1	42	-1.0	-59.98	356.37	4.39	-55.59
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(Br)=C2)=C1	REAL300018353913	0	43	0.0	-86.23	375.48	8.41	-77.82
CCNC(=O)C1=CC=CC(CNCC2=CC=C(C(=O)[O-])C(Br)=C2)=C1	REAL300018353913	1	42	-1.0	-54.64	372.32	7.06	-47.58
CCNC(=O)C1=CC=CC(CNCC2=CC(C(=O)[O-])=C(CC)O2)=C1	REAL300018353914	0	45	-1.0	-57.00	378.62	6.31	-50.69
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC(C(=O)[O-])=C(CC)O2)=C1	REAL300018353914	1	46	0.0	-76.31	381.77	7.68	-68.63
CCNC(=O)C1=CC=CC(C[NH2+]C2CCCC(CCCC(=O)[O-])C2)=C1	REAL300018353915	0	55	0.0	-78.68	419.34	9.48	-69.20
CCNC(=O)C1=CC=CC(C[NH2+]C(C)CCCC(C)(C)C(=O)[O-])=C1	REAL300018353916	0	54	0.0	-77.63	411.72	8.88	-68.75
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CN(CC(=O)[O-])N=C2C2=CC=CC=C2)=C1	REAL300018353917	0	53	0.0	-77.55	438.51	9.51	-68.04
CCNC(=O)C1=CC=CC(CNCC2=CN(CC(=O)[O-])N=C2C2=CC=CC=C2)=C1	REAL300018353917	1	52	-1.0	-62.42	435.36	8.12	-54.30
CCNC(=O)C1=CC=CC(CNCC2=CC=C(C(=O)[O-])C=N2)=C1	REAL300018353918	0	41	-1.0	-54.52	351.22	4.73	-49.79
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C=N2)=C1	REAL300018353918	1	42	0.0	-80.36	354.37	6.10	-74.26
CCNC(=O)C1=CC=CC(C[NH2+]C2CC(C(=O)[O-])(C3=CC=CC=C3)C2)=C1	REAL300018353919	0	50	0.0	-57.01	400.85	9.45	-47.56
CCNC(=O)C1=CC=CC(CNCC2=CC(C(=O)[O-])=NN2C)=C1	REAL300018353920	0	42	-1.0	-62.58	357.93	4.24	-58.34
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC(C(=O)[O-])=NN2C)=C1	REAL300018353920	1	43	0.0	-88.51	361.09	5.59	-82.92
CCNC(=O)C1=CC=CC(CNCC2=CC=C(CCC(=O)[O-])O2)=C1	REAL300018353921	0	45	-1.0	-53.34	380.88	6.45	-46.89
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=C(CCC(=O)[O-])O2)=C1	REAL300018353921	1	46	0.0	-79.42	384.03	7.81	-71.61
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=C(F)C(C(=O)[O-])=C2)=C1	REAL300018353922	0	43	0.0	-89.33	363.78	7.95	-81.38
CCNC(=O)C1=CC=CC(CNCC2=CC=C(F)C(C(=O)[O-])=C2)=C1	REAL300018353922	1	42	-1.0	-59.23	360.63	6.60	-52.63
CCNC(=O)C1=CC=CC(C[NH2+]C2CC(CCC(=O)[O-])C2)=C1	REAL300018353923	0	46	0.0	-72.83	368.16	7.79	-65.04
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC3=C(S2)SC(C(=O)[O-])=C3)=C1	REAL300018353924	0	43	0.0	-88.40	387.47	8.62	-79.78
CCNC(=O)C1=CC=CC(CNCC2=CN3N=CC(C(=O)[O-])=C3N=C2)=C1	REAL300018353925	0	44	-1.0	-68.24	378.88	5.52	-62.72
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CN3N=CC(C(=O)[O-])=C3N=C2)=C1	REAL300018353925	1	45	0.0	-106.86	382.03	6.88	-99.98
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=C(C(=O)[O-])N=C2)=C1	REAL300018353926	0	42	0.0	-91.35	354.95	6.13	-85.22
CCNC(=O)C1=CC=CC(CNCC2=CC=C(C(=O)[O-])N=C2)=C1	REAL300018353926	1	41	-1.0	-59.81	351.79	4.78	-55.03
CCNC(=O)C1=CC=CC(CNCC2=CC(Cl)=CC=C2OC(C)C(=O)[O-])=C1	REAL300018353927	0	49	-1.0	-50.38	420.50	7.96	-42.42
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC(Cl)=CC=C2OC(C)C(=O)[O-])=C1	REAL300018353927	1	50	0.0	-54.28	423.35	9.34	-44.94
CCNC(=O)C1=CC=CC(CNCC2=C(F)C=C(C(=O)[O-])C=C2F)=C1	REAL300018353928	0	42	-1.0	-50.04	366.65	6.62	-43.42
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CN=C3C=CC(C(=O)[O-])=CN23)=C1	REAL300018353929	0	46	0.0	-75.85	386.08	8.35	-67.50
CCNC(=O)C1=CC=CC(CNCC2=CN=C3C=CC(C(=O)[O-])=CN23)=C1	REAL300018353929	1	45	-1.0	-59.28	382.93	6.98	-52.30
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CN=C(C(=O)[O-])C=C2C)=C1	REAL300018353930	0	45	0.0	-91.72	370.16	6.75	-84.97
CCNC(=O)C1=CC=CC(CNCC2=CN=C(C(=O)[O-])C=C2C)=C1	REAL300018353930	1	44	-1.0	-60.91	369.33	5.56	-55.35
CCNC(=O)C1=CC=CC(C[NH2+]C[C@H]2CC[C@@H](C(=O)[O-])C2)=C1	REAL300018353931	0	46	0.0	-77.01	362.24	7.61	-69.40
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=CN3C(C(=O)[O-])=CN=C23)=C1	REAL300018353932	0	46	0.0	-91.92	384.91	7.64	-84.28
CCNC(=O)C1=CC=CC(CNCC2=CC=CN3C(C(=O)[O-])=CN=C23)=C1	REAL300018353932	1	45	-1.0	-63.65	380.83	6.85	-56.80
CCNC(=O)C1=CC=CC(CNCC2=CC=CC(C(=O)[O-])=C2Br)=C1	REAL300018353933	0	42	-1.0	-54.55	369.46	6.94	-47.61
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=CC(C(=O)[O-])=C2Br)=C1	REAL300018353933	1	43	0.0	-70.13	370.39	8.35	-61.78
CCNC(=O)C1=CC=CC(CNCC2=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C2)=C1	REAL300018353934	0	49	-1.0	-54.84	402.60	6.15	-48.69
CCNC(=O)C1=CC=CC(CNCC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)=C1	REAL300018353935	0	49	-1.0	-56.00	403.91	6.46	-49.54
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)=C1	REAL300018353935	1	50	0.0	-90.89	406.31	7.83	-83.06
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)=C1	REAL300018353936	0	46	0.0	-76.51	398.28	8.92	-67.59
CCNC(=O)C1=CC=CC(CNCC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)=C1	REAL300018353936	1	45	-1.0	-54.88	394.78	7.55	-47.33
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC(C(=O)[O-])=CC=C2O)=C1	REAL300018353937	0	44	0.0	-74.13	366.82	5.33	-68.80
CCNC(=O)C1=CC=CC(C[NH2+]CC2=CC(Br)=CC(C(=O)[O-])=C2)=C1	REAL300018353938	0	43	0.0	-75.22	380.53	8.53	-66.69
CCNC(=O)C1=CC=CC(CNCC2=CC(Br)=CC(C(=O)[O-])=C2)=C1	REAL300018353938	1	42	-1.0	-52.69	377.37	7.17	-45.52
CCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2)C=C1OC	REAL300018353939	0	44	0.0	-89.15	361.87	8.94	-80.21
CCOC1=CC=C(C[NH2+]CC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)C=C1OC	REAL300018353940	0	51	0.0	-71.27	418.03	11.45	-59.82
CCOC1=CC=C(CNCC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)C=C1OC	REAL300018353940	1	50	-1.0	-58.03	414.87	10.09	-47.94
CCOC1=CC=C(C[NH2+]CC2=CC(C(=O)[O-])=C(C)O2)C=C1OC	REAL300018353941	0	44	0.0	-77.25	362.92	7.91	-69.34
CCOC1=CC=C(CNCC2=CC(C(=O)[O-])=C(C)O2)C=C1OC	REAL300018353941	1	43	-1.0	-52.91	359.76	6.55	-46.36
CCOC1=CC=C(C[NH2+]CC2=C(C(=O)[O-])OC=C2)C=C1OC	REAL300018353942	0	41	0.0	-50.64	339.59	7.20	-43.44
CCOC1=CC=C(CNCC2=C(C(=O)[O-])OC=C2)C=C1OC	REAL300018353942	1	40	-1.0	-54.32	338.11	5.80	-48.52
CCOC1=CC=C(C[NH2+]C2CCN(CC(=O)[O-])CC2)C=C1OC	REAL300018353943	0	49	0.0	-73.08	374.30	6.18	-66.90
CCOC1=CC=C(CNCC2=CC(C(=O)[O-])=CO2)C=C1OC	REAL300018353944	0	40	-1.0	-52.53	341.79	5.82	-46.71
CCOC1=CC=C(C[NH2+]CC2=CC(C(=O)[O-])=CO2)C=C1OC	REAL300018353944	1	41	0.0	-77.72	344.94	7.18	-70.54
CCOC1=CC=C(C[NH2+]C2CCC(C(=O)[O-])CC2)C=C1OC	REAL300018353945	0	47	0.0	-75.00	361.05	8.32	-66.68
CCOC1=CC=C(CNCC2=CN(CC(=O)[O-])N=N2)C=C1OC	REAL300018353946	0	42	-1.0	-53.86	355.45	4.40	-49.46
CCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018353947	0	41	0.0	-78.66	344.68	7.43	-71.23
CCOC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018353947	1	40	-1.0	-52.41	341.53	6.07	-46.34
CCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018353948	0	41	0.0	-78.66	344.68	7.43	-71.23
CCOC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C=C1OC	REAL300018353948	1	40	-1.0	-52.41	341.53	6.07	-46.34
CCOC1=CC=C(C[NH2+]CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C=C1OC	REAL300018353949	0	51	0.0	-91.01	421.81	10.78	-80.23
CCOC1=CC=C(CNCC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C=C1OC	REAL300018353949	1	50	-1.0	-55.04	418.65	9.42	-45.62
CCOC1=CC=C(C[NH2+]CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C=C1OC	REAL300018353950	0	51	0.0	-91.01	421.81	10.78	-80.23
CCOC1=CC=C(CNCC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C=C1OC	REAL300018353950	1	50	-1.0	-55.04	418.65	9.42	-45.62
CCOC1=CC=C(C[NH2+]C2CCC(C(=O)[O-])CC2)C=C1OC	REAL300018353951	0	47	0.0	-75.00	361.05	8.32	-66.68
CCOC1=CC=C(C[NH2+]CC2=CC=CC(C(=O)[O-])=C2)C=C1OC	REAL300018353952	0	44	0.0	-80.64	361.87	8.93	-71.71
CCOC1=CC=C(C[NH2+]CC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])C=C1OC	REAL300018353953	0	51	0.0	-61.76	416.66	10.17	-51.59
CCOC1=CC=C(CNCC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])C=C1OC	REAL300018353953	1	50	-1.0	-65.85	415.98	8.74	-57.11
CCOC1=CC=C(C[NH2+]CC2=CC(C(=O)[O-])=NN2)C=C1OC	REAL300018353954	0	41	0.0	-87.13	343.28	5.37	-81.76
CCOC1=CC=C(CNCC2=CC(C(=O)[O-])=NN2)C=C1OC	REAL300018353954	1	40	-1.0	-56.46	340.12	4.00	-52.46
CCOC1=CC=C(C[NH2+]CC2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C=C1OC	REAL300018353955	0	54	0.0	-91.03	437.03	10.75	-80.28
CCOC1=CC=C(CNC2CC[NH+](CCCC(=O)[O-])CC2)C=C1OC	REAL300018353956	0	55	0.0	-59.30	417.78	8.50	-50.80
CCOC1=CC=C(C[NH2+]C2CC[NH+](CCCC(=O)[O-])CC2)C=C1OC	REAL300018353956	1	56	1.0	-123.64	419.11	9.69	-113.95
CCOC1=CC=C(C[NH2+]CC2=C(C)N(CCC(=O)[O-])N=C2C)C=C1OC	REAL300018353957	0	53	0.0	-80.69	425.23	8.64	-72.05
CCOC1=CC=C(CNCC2=C(C)N(CCC(=O)[O-])N=C2C)C=C1OC	REAL300018353957	1	52	-1.0	-49.81	422.08	7.28	-42.53
CCOC1=CC=C(C[NH2+]CC2=CC=C(OCC(=O)[O-])C=C2)C=C1OC	REAL300018353958	0	48	0.0	-86.85	392.93	9.21	-77.64
CCOC1=CC=C(C[NH2+]CC2=CC=C(OCC(=O)[O-])C=C2)C=C1OC	REAL300018353959	0	48	0.0	-86.85	392.93	9.21	-77.64
CCOC1=CC=C(C[NH2+]CC2=CSC(C(=O)[O-])=C2)C=C1OC	REAL300018353960	0	41	0.0	-78.87	352.41	7.99	-70.88
CCOC1=CC=C(C[NH2+]C2CCC(CC(=O)[O-])CC2)C=C1OC	REAL300018353961	0	50	0.0	-72.30	378.12	8.94	-63.36
CCOC1=CC=C(CNCC2=CC(C(=O)[O-])=NO2)C=C1OC	REAL300018353962	0	39	-1.0	-54.02	335.93	5.11	-48.91
CCOC1=CC=C(C[NH2+]CC2=CC(C(=O)[O-])=NO2)C=C1OC	REAL300018353962	1	40	0.0	-84.82	339.09	6.47	-78.35
CCOC1=CC=C(C[NH2+]CC2=CC=CC(C(=O)[O-])=N2)C=C1OC	REAL300018353963	0	43	0.0	-77.39	357.71	7.11	-70.28
CCOC1=CC=C(CNCC2=CC=CC(C(=O)[O-])=N2)C=C1OC	REAL300018353963	1	42	-1.0	-56.16	354.55	5.74	-50.42
CCOC1=CC=C(CNCC2=CC(C(=O)[O-])=NO2)C=C1OC	REAL300018353964	0	39	-1.0	-54.02	335.93	5.11	-48.91
CCOC1=CC=C(C[NH2+]CC2=CC(C(=O)[O-])=NO2)C=C1OC	REAL300018353964	1	40	0.0	-84.82	339.09	6.47	-78.35
CCOC1=CC=C(C[NH2+]CC2=CC=C(OC(C)C(=O)[O-])C=C2)C=C1OC	REAL300018353965	0	51	0.0	-87.74	410.81	9.81	-77.93
CCOC1=CC=C(C[NH2+]CC2=C3C=C(C(=O)[O-])OC3=C(OC)C=C2)C=C1OC	REAL300018353966	0	51	0.0	-86.29	420.45	8.93	-77.36
CCOC1=CC=C(C[NH2+]C2CCC(C(=O)[O-])C(C)C2)C=C1OC	REAL300018353967	0	50	0.0	-76.78	371.17	8.57	-68.21
CCOC1=CC=C(C[NH2+]CC2=CC=C(C=CC(=O)[O-])O2)C=C1OC	REAL300018353968	0	45	0.0	-89.64	379.17	7.02	-82.62
CCOC1=CC=C(CNCC2=CC=C(C=CC(=O)[O-])O2)C=C1OC	REAL300018353968	1	44	-1.0	-56.49	376.02	5.67	-50.82
CCOC1=CC=C(C[NH2+]C2CCCC(C(F)(F)C(=O)[O-])C2)C=C1OC	REAL300018353969	0	50	0.0	-72.90	390.82	9.11	-63.79
CCOC1=CC=C(C[NH2+]C2CCC(C(F)(F)C(=O)[O-])C2)C=C1OC	REAL300018353970	0	47	0.0	-71.22	372.29	8.57	-62.65
CCOC1=CC=C(C[NH2+]CC2=C(C)OC(C(=O)[O-])=C2)C=C1OC	REAL300018353971	0	44	0.0	-82.31	363.67	8.09	-74.22
CCOC1=CC=C(CNCC2=C(C)OC(C(=O)[O-])=C2)C=C1OC	REAL300018353971	1	43	-1.0	-55.94	360.76	6.72	-49.22
CCOC1=CC=C(C[NH2+]CC2=CC(C)=C(C(=O)[O-])O2)C=C1OC	REAL300018353972	0	44	0.0	-78.93	362.65	8.02	-70.91
CCOC1=CC=C(CNCC2=CC(C)=C(C(=O)[O-])O2)C=C1OC	REAL300018353972	1	43	-1.0	-55.06	359.50	6.66	-48.40
CCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(Cl)=C2)C=C1OC	REAL300018353973	0	44	0.0	-88.40	374.38	9.32	-79.08
CCOC1=CC=C(C[NH2+]C(C)CC(C)(C)CC(=O)[O-])C=C1OC	REAL300018353974	0	52	0.0	-65.26	380.11	9.23	-56.03
CCOC1=CC=C(C[NH2+]C2CCC(CC(=O)[O-])C2C)C=C1OC	REAL300018353975	0	50	0.0	-73.38	377.57	9.40	-63.98
CCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)C=C1OC	REAL300018353976	0	47	0.0	-82.65	390.30	9.99	-72.66
CCOC1=CC=C(C[NH2+]CC2=CN(C)N=C2C(=O)[O-])C=C1OC	REAL300018353977	0	44	0.0	-59.50	361.82	6.76	-52.74
CCOC1=CC=C(CNCC2=CN(C)N=C2C(=O)[O-])C=C1OC	REAL300018353977	1	43	-1.0	-62.39	359.98	5.38	-57.01
CCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(Br)=C2)C=C1OC	REAL300018353978	0	44	0.0	-87.00	378.12	9.42	-77.58
CCOC1=CC=C(C[NH2+]CC2=CC(C(=O)[O-])=C(CC)O2)C=C1OC	REAL300018353979	0	47	0.0	-77.68	384.41	8.69	-68.99
CCOC1=CC=C(CNCC2=CC(C(=O)[O-])=C(CC)O2)C=C1OC	REAL300018353979	1	46	-1.0	-53.48	381.26	7.32	-46.16
CCOC1=CC=C(C[NH2+]C2CCCC(CCCC(=O)[O-])C2)C=C1OC	REAL300018353980	0	56	0.0	-76.14	415.54	10.69	-65.45
CCOC1=CC=C(C[NH2+]C(C)CCCC(C)(C)C(=O)[O-])C=C1OC	REAL300018353981	0	55	0.0	-78.53	413.77	9.87	-68.66
CCOC1=CC=C(C[NH2+]CC2=CN(CC(=O)[O-])N=C2C2=CC=CC=C2)C=C1OC	REAL300018353982	0	54	0.0	-78.13	441.16	10.53	-67.60
CCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=N2)C=C1OC	REAL300018353983	0	43	0.0	-79.46	357.01	7.10	-72.36
CCOC1=CC=C(CNCC2=CC=C(C(=O)[O-])C=N2)C=C1OC	REAL300018353983	1	42	-1.0	-51.69	353.85	5.73	-45.96
CCOC1=CC=C(C[NH2+]C2CC(C(=O)[O-])(C3=CC=CC=C3)C2)C=C1OC	REAL300018353984	0	51	0.0	-56.62	403.49	10.45	-46.17
CCOC1=CC=C(C[NH2+]CC2=CC(C(=O)[O-])=NN2C)C=C1OC	REAL300018353985	0	44	0.0	-91.67	363.73	6.59	-85.08
CCOC1=CC=C(CNCC2=CC(C(=O)[O-])=NN2C)C=C1OC	REAL300018353985	1	43	-1.0	-61.48	360.57	5.24	-56.24
CCOC1=CC=C(CNCC2=CC=C(CCC(=O)[O-])O2)C=C1OC	REAL300018353986	0	46	-1.0	-48.66	383.51	7.45	-41.21
CCOC1=CC=C(C[NH2+]CC2=CC=C(CCC(=O)[O-])O2)C=C1OC	REAL300018353986	1	47	0.0	-78.64	386.67	8.82	-69.82
CCOC1=CC=C(C[NH2+]CC2=CC=C(F)C(C(=O)[O-])=C2)C=C1OC	REAL300018353987	0	44	0.0	-86.91	366.42	8.96	-77.95
CCOC1=CC=C(C[NH2+]C2CC(CCC(=O)[O-])C2)C=C1OC	REAL300018353988	0	47	0.0	-70.31	370.65	8.69	-61.62
CCOC1=CC=C(C[NH2+]CC2=CC3=C(S2)SC(C(=O)[O-])=C3)C=C1OC	REAL300018353989	0	44	0.0	-89.97	390.11	9.62	-80.35
CCOC1=CC=C(C[NH2+]CC2=CN3N=CC(C(=O)[O-])=C3N=C2)C=C1OC	REAL300018353990	0	46	0.0	-108.12	384.67	7.88	-100.24
CCOC1=CC=C(CNCC2=CN3N=CC(C(=O)[O-])=C3N=C2)C=C1OC	REAL300018353990	1	45	-1.0	-65.76	381.51	6.52	-59.24
CCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])N=C2)C=C1OC	REAL300018353991	0	43	0.0	-91.90	357.58	7.14	-84.76
CCOC1=CC=C(CNCC2=CC=C(C(=O)[O-])N=C2)C=C1OC	REAL300018353991	1	42	-1.0	-56.93	354.43	5.78	-51.15
CCOC1=CC=C(C[NH2+]CC2=CC(Cl)=CC=C2OC(C)C(=O)[O-])C=C1OC	REAL300018353992	0	51	0.0	-58.56	425.99	10.34	-48.22
CCOC1=CC=C(CNCC2=CC(Cl)=CC=C2OC(C)C(=O)[O-])C=C1OC	REAL300018353992	1	50	-1.0	-46.58	423.01	8.96	-37.62
CCOC1=CC=C(CNCC2=C(F)C=C(C(=O)[O-])C=C2F)C=C1OC	REAL300018353993	0	43	-1.0	-45.56	369.28	7.62	-37.94
CCOC1=CC=C(C[NH2+]CC2=C(F)C=C(C(=O)[O-])C=C2F)C=C1OC	REAL300018353993	1	44	0.0	-72.13	372.44	8.98	-63.15
CCOC1=CC=C(C[NH2+]CC2=CN=C3C=CC(C(=O)[O-])=CN23)C=C1OC	REAL300018353994	0	47	0.0	-71.47	388.72	9.35	-62.12
CCOC1=CC=C(CNCC2=CN=C3C=CC(C(=O)[O-])=CN23)C=C1OC	REAL300018353994	1	46	-1.0	-49.87	385.57	7.98	-41.89
CCOC1=CC=C(C[NH2+]CC2=CN=C(C(=O)[O-])C=C2C)C=C1OC	REAL300018353995	0	46	0.0	-91.96	372.80	7.76	-84.20
CCOC1=CC=C(CNCC2=CN=C(C(=O)[O-])C=C2C)C=C1OC	REAL300018353995	1	45	-1.0	-57.51	371.96	6.56	-50.95
CCOC1=CC=C(C[NH2+]C[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1OC	REAL300018353996	0	47	0.0	-76.15	364.89	8.62	-67.53
CCOC1=CC=C(C[NH2+]CC2=CC=CN3C(C(=O)[O-])=CN=C23)C=C1OC	REAL300018353997	0	47	0.0	-88.08	387.55	8.64	-79.44
CCOC1=CC=C(CNCC2=CC=CN3C(C(=O)[O-])=CN=C23)C=C1OC	REAL300018353997	1	46	-1.0	-58.38	384.39	7.29	-51.09
CCOC1=CC=C(CNCC2=CC=CC(C(=O)[O-])=C2Br)C=C1OC	REAL300018353998	0	43	-1.0	-53.69	372.10	7.94	-45.75
CCOC1=CC=C(C[NH2+]CC2=CC=CC(C(=O)[O-])=C2Br)C=C1OC	REAL300018353998	1	44	0.0	-73.64	373.08	9.35	-64.29
CCOC1=CC=C(CNCC2=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C2)C=C1OC	REAL300018353999	0	50	-1.0	-48.33	405.58	7.15	-41.18
CCOC1=CC=C(C[NH2+]CC2=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C2)C=C1OC	REAL300018353999	1	51	0.0	-76.94	408.45	8.53	-68.41
CCOC1=CC=C(C[NH2+]CC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)C=C1OC	REAL300018354000	0	51	0.0	-89.81	409.69	8.84	-80.97
CCOC1=CC=C(CNCC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)C=C1OC	REAL300018354000	1	50	-1.0	-53.72	406.55	7.47	-46.25
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1F	REAL300018376507	0	42	0.0	-31.21	339.14	11.72	-19.49
CC(C)=CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376509	0	48	0.0	-31.86	358.85	12.06	-19.80
CC1(C)CC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CC(C)(C)C1	REAL300018376510	0	54	0.0	-33.08	382.74	12.30	-20.78
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376511	0	52	0.0	-37.07	398.99	13.16	-23.91
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C(Cl)=C1OC	REAL300018376512	0	47	0.0	-29.76	390.52	10.87	-18.89
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C(Cl)=C1OC	REAL300018376512	1	46	-1.0	-53.23	388.90	9.78	-43.45
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CS2)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376513	0	46	0.0	-33.39	379.75	13.63	-19.76
O=C([O-])C(NCC1=CC=C(C2=CC=CS2)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376513	1	45	-1.0	-55.92	381.94	12.60	-43.32
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2S1)C1=CC=CC2=CC=CC=C21	REAL300018376514	0	42	0.0	-33.47	351.12	12.55	-20.92
O=C([O-])C(NCC1=CC2=CC=CC=C2S1)C1=CC=CC2=CC=CC=C21	REAL300018376514	1	41	-1.0	-51.44	351.81	11.61	-39.83
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1	REAL300018376515	0	49	0.0	-31.88	383.04	11.86	-20.02
CC(C[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21)CC1=CC=C(C(C)(C)C)C=C1	REAL300018376516	0	60	0.0	-32.95	445.32	15.38	-17.57
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=CC=C1F	REAL300018376517	0	42	0.0	-33.73	341.20	11.78	-21.95
O=C([O-])C([NH2+]CC1=C2NC=CC2=CC=C1)C1=CC=CC2=CC=CC=C21	REAL300018376518	0	43	0.0	-31.09	345.09	11.01	-20.08
O=C([O-])C(NCC1=CSC([N+](=O)[O-])=C1)C1=CC=CC2=CC=CC=C21	REAL300018376519	0	37	-1.0	-46.03	335.74	9.85	-36.18
CC1CC(C)CC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C1	REAL300018376520	0	48	0.0	-32.10	353.55	11.57	-20.53
CC(C)CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1	REAL300018376521	0	51	0.0	-31.50	395.65	13.76	-17.74
CC1=CC=C(C2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)=C2)C=C1	REAL300018376522	0	52	0.0	-32.62	410.11	15.16	-17.46
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=CC(C)=C1	REAL300018376523	0	45	0.0	-31.09	358.74	12.41	-18.68
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1[N+](=O)[O-]	REAL300018376524	0	45	0.0	-46.38	367.94	11.75	-34.63
O=C([O-])C([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1=CC=CC2=CC=CC=C21	REAL300018376525	0	39	0.0	-32.33	345.89	12.02	-20.31
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376526	0	52	0.0	-34.18	410.59	15.16	-19.02
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)F)=C1)C1=CC=CC2=CC=CC=C21	REAL300018376527	0	43	0.0	-35.09	351.68	10.59	-24.50
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1OCC	REAL300018376528	0	53	0.0	-35.10	414.88	12.05	-23.05
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CC1	REAL300018376529	0	51	0.0	-32.65	368.42	12.10	-20.55
O=C([O-])C([NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1)C1=CC=CC2=CC=CC=C21	REAL300018376530	0	42	0.0	-38.38	366.41	12.49	-25.89
O=C([O-])C([NH2+]CC1=CC=C(F)C=C1Br)C1=CC=CC2=CC=CC=C21	REAL300018376531	0	39	0.0	-32.49	334.52	11.63	-20.86
O=C([O-])C(NCC1=CC=C(F)C=C1Br)C1=CC=CC2=CC=CC=C21	REAL300018376531	1	38	-1.0	-49.61	337.99	10.67	-38.94
O=C([O-])C([NH2+]CC1=CC=C2OC(F)(F)OC2=C1)C1=CC=CC2=CC=CC=C21	REAL300018376532	0	42	0.0	-34.78	352.03	10.11	-24.67
O=C([O-])C([NH2+]CC1=CC=NC2=CC=CC=C12)C1=CC=CC2=CC=CC=C21	REAL300018376533	0	44	0.0	-32.90	352.37	11.33	-21.57
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=CC2=CC=CC=C21	REAL300018376534	0	43	0.0	-34.47	358.42	10.80	-23.67
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1	REAL300018376535	0	45	0.0	-39.80	374.43	8.53	-31.27
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1	REAL300018376536	0	53	0.0	-33.85	422.71	14.14	-19.71
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376537	0	52	0.0	-34.10	400.80	12.39	-21.71
O=C([O-])C([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=CC=CC2=CC=CC=C21	REAL300018376538	0	46	0.0	-35.19	373.88	13.25	-21.94
CC(C)CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376539	0	50	0.0	-31.66	366.95	12.10	-19.56
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)S1	REAL300018376540	0	42	0.0	-31.37	347.32	11.70	-19.67
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)S1	REAL300018376540	1	41	-1.0	-50.76	348.27	10.73	-40.03
CN1C2=CC=CC=C2N=C1CNC(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376541	0	44	-1.0	-62.80	361.01	10.33	-52.47
O=C([O-])C([NH2+]CC1=CC=C2OCCC2=C1)C1=CC=CC2=CC=CC=C21	REAL300018376542	0	44	0.0	-33.39	348.31	10.85	-22.54
O=C([O-])C([NH2+]CC1=CSC(Br)=C1)C1=CC=CC2=CC=CC=C21	REAL300018376543	0	36	0.0	-33.24	324.07	10.69	-22.55
O=C([O-])C([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1=CC=CC2=CC=CC=C21	REAL300018376544	0	50	0.0	-34.73	389.85	10.98	-23.75
CS(=O)(=O)NC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376545	0	47	0.0	-40.30	388.08	7.79	-32.51
O=C([O-])C([NH2+]CC1=C2C=CNC2=CC=C1)C1=CC=CC2=CC=CC=C21	REAL300018376546	0	43	0.0	-30.31	344.91	11.03	-19.28
O=C([O-])C([NH2+]CC1=CC=C2C=CNC2=C1)C1=CC=CC2=CC=CC=C21	REAL300018376547	0	43	0.0	-33.49	345.86	11.09	-22.40
CC1=NN(C)C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376548	0	41	-1.0	-47.64	337.23	8.20	-39.44
CC1=NN(C)C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376548	1	42	0.0	-33.50	334.95	9.16	-24.34
CC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376549	0	42	0.0	-32.49	339.49	11.52	-20.97
O=C([O-])C([NH2+]CC1=CC=CC2=C1OC(F)(F)O2)C1=CC=CC2=CC=CC=C21	REAL300018376550	0	42	0.0	-30.07	355.50	10.17	-19.90
CC1(C)CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)=CC=C2O1	REAL300018376551	0	53	0.0	-33.78	405.12	12.90	-20.88
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376552	0	54	0.0	-32.56	389.27	13.83	-18.73
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1=CC=CC2=CC=CC=C21	REAL300018376553	0	48	0.0	-36.34	381.63	12.65	-23.69
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1=CC=CC2=CC=CC=C21	REAL300018376554	0	48	0.0	-36.24	383.93	12.73	-23.51
C[NH+]1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)C=C2)CC1	REAL300018376555	0	57	1.0	-69.06	425.85	12.10	-56.96
CN1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)C=C2)CC1	REAL300018376555	1	56	0.0	-32.03	422.96	9.72	-22.31
O=C([O-])C([NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376556	0	48	0.0	-35.88	393.74	9.50	-26.38
O=C([O-])C([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1=CC=CC2=CC=CC=C21	REAL300018376557	0	49	0.0	-35.23	372.13	8.67	-26.56
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=N2)CC1)C1=CC=CC2=CC=CC=C21	REAL300018376558	0	53	0.0	-37.40	401.01	9.99	-27.41
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC=CC2=CC=CC=C21	REAL300018376559	0	46	0.0	-37.48	377.66	12.29	-25.19
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=CC=CC2=CC=CC=C21	REAL300018376560	0	46	0.0	-37.58	390.07	12.81	-24.77
CC(C)(C)N1C=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=N1	REAL300018376561	0	48	0.0	-34.84	375.18	10.83	-24.01
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376562	0	46	0.0	-34.73	386.86	11.76	-22.97
O=C([O-])C([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1=CC=CC2=CC=CC=C21	REAL300018376563	0	49	0.0	-35.39	384.95	10.95	-24.44
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O=C([O-])C([NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1)C1=CC=CC2=CC=CC=C21	REAL300018376565	0	52	0.0	-36.10	418.52	12.66	-23.44
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CC(C)(C)[NH+]1CCC(NC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CC1	REAL300018376618	1	53	0.0	-53.95	381.13	10.84	-43.11
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=CC=C1SC	REAL300018376619	0	47	0.0	-35.59	383.43	11.41	-24.18
CCC(C)OC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=CC=C1OC	REAL300018376620	0	56	0.0	-35.29	433.81	12.61	-22.68
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CC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376645	0	41	0.0	-31.19	325.87	9.88	-21.31
CC(CSC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376646	0	48	0.0	-27.42	365.72	11.76	-15.66
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)N1C	REAL300018376647	0	46	-1.0	-49.07	374.35	9.12	-39.95
CN(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)N1C	REAL300018376647	1	47	0.0	-33.90	371.03	10.08	-23.82
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CN1)C1=CC=CC2=CC=CC=C21	REAL300018376648	0	45	-1.0	-58.92	373.60	10.36	-48.56
CC(C)OCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376649	0	45	0.0	-28.05	344.07	9.52	-18.53
CC(C)COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1	REAL300018376650	0	52	0.0	-33.23	407.47	12.80	-20.43
COCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1	REAL300018376651	0	50	0.0	-36.03	399.49	10.57	-25.46
COCC(CC(C)C)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376652	0	48	0.0	-29.23	354.28	10.52	-18.71
CC1(C)CCCC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C1	REAL300018376653	0	51	0.0	-33.46	369.50	12.29	-21.17
O=C([O-])C([NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1)C1=CC=CC2=CC=CC=C21	REAL300018376654	0	43	0.0	-35.56	367.71	11.13	-24.43
CC1=CC(N(C)C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376655	0	50	0.0	-29.46	376.00	11.90	-17.56
O=C([O-])C([NH2+]CC1=CC=C2CCCC2=C1)C1=CC=CC2=CC=CC=C21	REAL300018376656	0	46	0.0	-30.75	357.93	12.92	-17.83
CC1=CC=CC=C1CC(C)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376657	0	48	0.0	-30.10	360.96	12.75	-17.35
CC1=CC=CC(CC(C)[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376658	0	48	0.0	-34.76	369.85	13.00	-21.76
COC1=CC2=C(C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC3=CC=CC=C31)OCO2	REAL300018376659	0	46	0.0	-31.59	367.89	9.03	-22.56
COC1=CC(Cl)=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1OC	REAL300018376660	0	47	0.0	-33.19	385.25	10.73	-22.46
COC1=CC(Cl)=C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1OC	REAL300018376660	1	46	-1.0	-52.13	386.40	9.72	-42.41
COC1=C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)SC=C1	REAL300018376661	0	39	-1.0	-54.23	333.83	8.42	-45.81
COC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)SC=C1	REAL300018376661	1	40	0.0	-28.66	333.22	9.38	-19.28
CC(C)COC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376662	0	52	0.0	-34.10	407.48	12.80	-21.30
O=C([O-])C([NH2+]CC1=CC=C(F)C2=CC=CC=C12)C1=CC=CC2=CC=CC=C21	REAL300018376663	0	45	0.0	-31.80	362.46	13.24	-18.56
O=C([O-])C([NH2+]CCC1CCOCC1)C1=CC=CC2=CC=CC=C21	REAL300018376664	0	46	0.0	-36.31	347.93	9.63	-26.68
O=C([O-])C([NH2+]CC1CCSCC1)C1=CC=CC2=CC=CC=C21	REAL300018376665	0	43	0.0	-34.81	335.08	11.12	-23.69
O=C([O-])C([NH2+]CC1CCCCCC1)C1=CC=CC2=CC=CC=C21	REAL300018376666	0	48	0.0	-33.08	348.04	11.86	-21.22
CC1(C)CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)=C2O1	REAL300018376667	0	50	0.0	-27.76	391.04	12.23	-15.53
O=C([O-])C(NCC1=NC2=C(CCCC2)S1)C1=CC=CC2=CC=CC=C21	REAL300018376668	0	44	-1.0	-58.84	362.11	9.77	-49.07
O=C([O-])C([NH2+]CC1=CC=NC=C1Br)C1=CC=CC2=CC=CC=C21	REAL300018376669	0	38	0.0	-31.42	320.69	9.68	-21.74
O=C([O-])C(NCC1=CC=NC=C1Br)C1=CC=CC2=CC=CC=C21	REAL300018376669	1	37	-1.0	-51.55	329.02	8.78	-42.77
O=C([O-])C([NH2+]CC1=CC=NC=C1Cl)C1=CC=CC2=CC=CC=C21	REAL300018376670	0	38	0.0	-33.12	322.54	9.78	-23.34
O=C([O-])C(NCC1=CC=NC=C1Cl)C1=CC=CC2=CC=CC=C21	REAL300018376670	1	37	-1.0	-52.81	325.97	8.66	-44.15
O=C([O-])C([NH2+]CC1=CC(F)=CC(Br)=C1)C1=CC=CC2=CC=CC=C21	REAL300018376671	0	39	0.0	-32.87	340.13	11.69	-21.18
CC1=CC(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=NN1C	REAL300018376672	0	41	-1.0	-55.77	336.79	8.24	-47.53
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376673	0	45	0.0	-30.76	362.12	13.15	-17.61
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=N1	REAL300018376674	0	43	0.0	-35.06	347.46	9.66	-25.40
O=C([O-])C([NH2+]CC1=CC=CC(N2C=CC=N2)=C1)C1=CC=CC2=CC=CC=C21	REAL300018376675	0	46	0.0	-40.53	372.87	12.27	-28.26
CCN1C=NC=C1CNC(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376676	0	41	-1.0	-57.98	331.43	10.11	-47.87
CCN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376676	1	42	0.0	-30.23	332.70	11.23	-19.00
CC1=NC=C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)N1C	REAL300018376677	0	41	-1.0	-52.96	337.81	9.00	-43.96
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)N1C	REAL300018376677	1	42	0.0	-31.88	335.60	10.02	-21.86
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376678	0	44	0.0	-35.68	353.42	11.49	-24.19
CC1=C(Br)SC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376679	0	39	0.0	-33.47	347.42	11.52	-21.95
O=C([O-])C(NCC1=CN=C2CCCN12)C1=CC=CC2=CC=CC=C21	REAL300018376680	0	42	-1.0	-53.47	341.70	9.64	-43.83
O=C([O-])C([NH2+]CC1=CN=C2CCCN12)C1=CC=CC2=CC=CC=C21	REAL300018376680	1	43	0.0	-33.04	341.93	10.65	-22.39
CS(=O)(=O)N1CCC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CC1	REAL300018376681	0	47	0.0	-45.70	366.95	6.88	-38.82
O=C([O-])C([NH2+]CC1=CC=C(F)C=N1)C1=CC=CC2=CC=CC=C21	REAL300018376682	0	38	0.0	-36.44	317.30	9.32	-27.12
O=C([O-])C(NCC1=CC=C(F)C=N1)C1=CC=CC2=CC=CC=C21	REAL300018376682	1	37	-1.0	-52.72	317.08	8.29	-44.43
CC1=C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)SC=N1	REAL300018376683	0	37	-1.0	-53.11	320.43	7.76	-45.35
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)SC=N1	REAL300018376683	1	38	0.0	-31.41	317.64	8.77	-22.64
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376684	0	43	0.0	-33.54	350.43	10.44	-23.10
CC(CC1=CN=CC=N1)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376685	0	43	0.0	-38.38	341.69	8.68	-29.70
CC(C)(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=N1	REAL300018376686	0	49	0.0	-34.68	386.13	11.03	-23.65
COC1=CC=CC=C1N1CCC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CC1	REAL300018376687	0	55	0.0	-34.85	410.50	10.96	-23.89
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C(Cl)=C1	REAL300018376688	0	42	0.0	-30.82	344.27	12.05	-18.77
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=CC2=CC=CC=C21	REAL300018376689	0	41	0.0	-42.47	355.18	12.12	-30.35
O=C([O-])C([NH2+]CCC1=CC=CC(Cl)=C1)C1=CC=CC2=CC=CC=C21	REAL300018376690	0	42	0.0	-38.94	354.17	12.36	-26.58
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=CC=C1OC1=CC=CN=C1	REAL300018376691	0	52	0.0	-34.49	419.82	12.95	-21.54
CC1=CC=C(C2=NC=C(CNC(C(=O)[O-])C3=CC=CC4=CC=CC=C43)S2)C=C1	REAL300018376692	0	47	-1.0	-50.85	401.10	11.75	-39.10
CC1=CC=C(C2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)S2)C=C1	REAL300018376692	1	48	0.0	-32.81	400.17	12.71	-20.10
O=C([O-])C([NH2+]CC1=CC(Cl)=CC2=CC=CN=C21)C1=CC=CC2=CC=CC=C21	REAL300018376693	0	44	0.0	-28.73	370.21	12.06	-16.67
O=C([O-])C([NH2+]CC1=C(Cl)C=CC2=CC=CN=C21)C1=CC=CC2=CC=CC=C21	REAL300018376694	0	44	0.0	-30.56	366.15	11.93	-18.63
CS(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1	REAL300018376695	0	44	0.0	-46.50	366.72	9.67	-36.83
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=CC2=CC=CC=C21	REAL300018376696	0	41	0.0	-37.87	351.08	12.06	-25.81
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=CC2=CC=CC=C21	REAL300018376696	1	40	-1.0	-45.15	358.36	11.14	-34.01
O=C([O-])C(NCC1=CC=C(C2=C(F)C=CC=C2F)O1)C1=CC=CC2=CC=CC=C21	REAL300018376697	0	45	-1.0	-62.80	389.85	12.11	-50.69
CC1=CC(F)=CC=C1C1=CC=C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)O1	REAL300018376698	0	48	-1.0	-48.28	400.63	12.71	-35.57
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)O1	REAL300018376698	1	49	0.0	-34.99	400.86	13.65	-21.34
CCC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC=CC4=CC=CC=C43)O2)C=C1	REAL300018376699	0	51	-1.0	-55.24	418.87	13.39	-41.85
CCC1=CC=C(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)O2)C=C1	REAL300018376699	1	52	0.0	-35.27	419.10	14.41	-20.86
CCC1CC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CCO1	REAL300018376700	0	46	0.0	-31.85	344.20	9.42	-22.43
CC(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CCO1	REAL300018376701	0	49	0.0	-32.94	362.07	10.24	-22.70
O=C([O-])C([NH2+]CC1=CC=C2CCCCC2=C1)C1=CC=CC2=CC=CC=C21	REAL300018376702	0	49	0.0	-30.97	375.12	13.50	-17.47
O=C([O-])C([NH2+]C1CCC(C2CCCCC2)CC1)C1=CC=CC2=CC=CC=C21	REAL300018376703	0	58	0.0	-29.33	403.61	14.19	-15.14
CC(C)CC(C)CC(C)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376704	0	53	0.0	-33.33	383.92	12.33	-21.00
CC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1	REAL300018376705	0	48	0.0	-34.35	369.83	12.98	-21.37
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1C(C)(C)C	REAL300018376706	0	55	0.0	-32.09	413.07	12.99	-19.10
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)O1	REAL300018376707	0	42	-1.0	-54.80	350.92	7.98	-46.82
CC(C)(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376708	0	52	0.0	-33.92	392.81	12.15	-21.77
CC(C[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21)C1CCCCC1	REAL300018376709	0	51	0.0	-31.64	368.27	12.44	-19.20
NS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1	REAL300018376710	0	44	0.0	-40.00	366.60	5.97	-34.03
O=C([O-])C([NH2+]C1CCC2=CC=CC(Cl)=C2C1)C1=CC=CC2=CC=CC=C21	REAL300018376711	0	46	0.0	-33.44	366.90	13.02	-20.42
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C(C)=C1	REAL300018376712	0	49	0.0	-30.19	379.27	11.81	-18.38
COC1=CC(C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376713	0	46	0.0	-31.52	361.94	11.03	-20.49
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376714	0	41	0.0	-31.26	357.52	10.19	-21.07
O=C([O-])C([NH2+]C1CCC(C2=CC=C(F)C=C2)C1)C1=CC=CC2=CC=CC=C21	REAL300018376715	0	49	0.0	-37.13	380.10	13.49	-23.64
CC1=NC(C)=C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)O1	REAL300018376716	0	40	-1.0	-49.92	332.48	6.21	-43.71
COCC1=CSC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376717	0	43	0.0	-32.91	361.45	9.92	-22.99
COCC1=CSC(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376717	1	42	-1.0	-54.40	360.64	8.89	-45.51
CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)S1	REAL300018376718	0	45	0.0	-31.88	371.05	12.55	-19.33
CCCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)S1	REAL300018376718	1	44	-1.0	-50.36	368.82	11.47	-38.89
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)N=C1	REAL300018376719	0	40	-1.0	-56.64	332.11	8.88	-47.76
CC(C)N1C=CN=C1CNC(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376720	0	44	-1.0	-52.29	354.44	9.84	-42.45
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=CC=C1[N+](=O)[O-]	REAL300018376721	0	44	0.0	-33.65	351.40	12.12	-21.53
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=CC=C1Br	REAL300018376722	0	42	0.0	-32.28	351.90	12.20	-20.08
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=CC=C1Cl	REAL300018376723	0	43	0.0	-34.92	360.05	10.93	-23.99
CC1=CC(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=CS1	REAL300018376724	0	38	-1.0	-49.80	326.54	9.80	-40.00
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=CS1	REAL300018376724	1	39	0.0	-31.12	326.37	10.83	-20.29
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC=C1)C1=CC=CC2=CC=CC=C21	REAL300018376725	0	42	0.0	-29.80	343.26	11.40	-18.40
O=C([O-])C(NCC1=NN(C2=CC=CC=C2)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376726	0	45	-1.0	-60.58	374.59	11.16	-49.42
O=C([O-])C([NH2+]CC1=CN=C(C(F)(F)F)S1)C1=CC=CC2=CC=CC=C21	REAL300018376727	0	38	0.0	-35.25	342.00	9.48	-25.77
O=C([O-])C(NCC1=CN=C(C(F)(F)F)S1)C1=CC=CC2=CC=CC=C21	REAL300018376727	1	37	-1.0	-44.38	340.75	8.46	-35.92
CC1CSCC1[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376728	0	40	0.0	-33.95	314.06	10.11	-23.84
CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376729	0	45	0.0	-30.27	352.82	10.13	-20.14
O=C([O-])C(NCC1=NN2CCCCC2=C1)C1=CC=CC2=CC=CC=C21	REAL300018376730	0	45	-1.0	-59.34	360.33	9.39	-49.95
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CN1C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=CN=C1Cl	REAL300018376741	0	39	0.0	-34.80	328.73	9.87	-24.93
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CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376752	0	51	0.0	-38.28	396.35	11.72	-26.56
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376753	0	51	0.0	-31.77	384.18	12.99	-18.78
C=CCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376754	0	48	0.0	-32.17	362.68	12.21	-19.96
CC1=CC(Cl)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376755	0	42	0.0	-31.18	352.65	12.24	-18.94
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1	REAL300018376756	0	46	0.0	-33.62	369.57	10.81	-22.81
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376757	0	51	0.0	-26.96	369.46	10.43	-16.53
O=C([O-])C([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C1=CC=CC2=CC=CC=C21	REAL300018376758	0	44	0.0	-42.08	361.93	11.52	-30.56
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=CC2=CC=CN=C12	REAL300018376759	0	47	0.0	-34.23	373.67	12.21	-22.02
CC(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C1	REAL300018376760	0	51	0.0	-28.35	361.34	12.27	-16.08
CC1=C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)SN=N1	REAL300018376761	0	36	-1.0	-45.88	314.86	7.21	-38.67
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1C	REAL300018376762	0	52	0.0	-32.44	405.35	12.78	-19.66
COC1=C(C)C=NC(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1C	REAL300018376763	0	47	-1.0	-51.71	377.13	8.85	-42.86
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376764	0	49	0.0	-28.84	387.57	12.65	-16.19
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C1	REAL300018376765	0	48	0.0	-29.43	344.71	11.88	-17.55
CS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)S1	REAL300018376766	0	41	-1.0	-61.70	369.31	6.70	-55.00
NC1=C(F)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376767	0	41	0.0	-29.83	329.70	9.14	-20.69
CC1CC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CCN1CC1=CC=CC=C1	REAL300018376768	0	57	0.0	-32.19	414.35	11.70	-20.49
CC1CC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CC[N@@H+]1CC1=CC=CC=C1	REAL300018376768	1	58	1.0	-76.82	418.82	14.01	-62.81
CC1CC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CC[N@H+]1CC1=CC=CC=C1	REAL300018376768	1	58	1.0	-77.64	418.78	14.05	-63.59
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376769	0	42	0.0	-35.76	346.58	11.94	-23.82
O=C([O-])C(NCC1=CC2=CC(Cl)=CN=C2O1)C1=CC=CC2=CC=CC=C21	REAL300018376770	0	40	-1.0	-57.51	354.53	8.04	-49.47
O=C([O-])C([NH2+]CC1=CC2=CC(Cl)=CN=C2O1)C1=CC=CC2=CC=CC=C21	REAL300018376770	1	41	0.0	-39.67	355.38	9.05	-30.62
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCC2)C1=CC=CC2=CC=CC=C21	REAL300018376771	0	46	0.0	-29.77	356.64	12.83	-16.94
O=C([O-])C(NCC1=NC(Cl)=CS1)C1=CC=CC2=CC=CC=C21	REAL300018376772	0	34	-1.0	-56.21	315.35	7.59	-48.62
COC1=NSC(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376773	0	38	-1.0	-46.64	331.99	5.97	-40.67
O=C([O-])C(NCC1=NC=CC2=CC=CC=C21)C1=CC=CC2=CC=CC=C21	REAL300018376774	0	43	-1.0	-53.16	349.41	10.25	-42.91
O=C([O-])C([NH2+]CC1=NC=CC2=CC=CC=C21)C1=CC=CC2=CC=CC=C21	REAL300018376774	1	44	0.0	-27.16	347.50	11.16	-16.00
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=NN1C	REAL300018376775	0	42	0.0	-34.81	333.33	9.28	-25.53
CCN(CC)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1F	REAL300018376776	0	53	0.0	-35.58	412.87	12.18	-23.40
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C(SC)C=C1OC	REAL300018376777	0	51	0.0	-29.95	408.04	11.15	-18.80
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376778	0	50	0.0	-35.01	386.38	13.52	-21.49
O=C([O-])C([NH2+]C1CC2CCC(C2)C1)C1=CC=CC2=CC=CC=C21	REAL300018376779	0	46	0.0	-33.70	328.64	11.15	-22.55
CC1CC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CC(C2=CC=CC=C2)C1	REAL300018376780	0	55	0.0	-30.15	392.09	14.97	-15.18
O=C([O-])C(NCC1=CN=C(C2CC2)O1)C1=CC=CC2=CC=CC=C21	REAL300018376781	0	41	-1.0	-56.21	344.94	7.32	-48.89
CC(C)(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C1	REAL300018376782	0	48	0.0	-32.81	356.84	11.58	-21.23
O=C([O-])C(NCC1=NC2=CC=C(F)C=C2S1)C1=CC=CC2=CC=CC=C21	REAL300018376783	0	40	-1.0	-55.20	351.66	9.55	-45.65
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=CC2=CC=CC=C21	REAL300018376784	0	49	0.0	-32.86	386.88	12.62	-20.24
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376785	0	45	0.0	-34.51	360.79	9.48	-25.03
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376786	0	46	0.0	-32.78	370.19	11.30	-21.48
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1	REAL300018376787	0	49	0.0	-36.39	379.23	11.59	-24.80
CN1N=C(C2CC2)C=C1CNC(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376788	0	45	-1.0	-47.72	367.00	9.71	-38.01
CN1N=C(C2CC2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376788	1	46	0.0	-32.22	368.25	10.75	-21.47
O=C([O-])C([NH2+]C1CC[N@@H+]2CCCC2C1)C1=CC=CC2=CC=CC=C21	REAL300018376789	0	49	1.0	-73.90	353.22	11.34	-62.56
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O=C([O-])C([NH2+]C1CCC2(CCCCC2)CC1)C1=CC=CC2=CC=CC=C21	REAL300018376790	0	55	0.0	-32.85	381.96	12.91	-19.94
CC([NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21)C(C)C1=CC=CC=C1	REAL300018376791	0	48	0.0	-34.72	354.61	12.47	-22.25
O=C([O-])C([NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)C1=CC=CC2=CC=CC=C21	REAL300018376792	0	47	0.0	-35.06	365.77	11.92	-23.14
COC1=CC=CC2=C(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)C=CC=C12	REAL300018376793	0	49	0.0	-30.43	382.44	12.46	-17.97
O=C([O-])C(NCC1=CC=NN1CC1CC1)C1=CC=CC2=CC=CC=C21	REAL300018376794	0	45	-1.0	-52.13	369.65	10.08	-42.05
O=C([O-])C([NH2+]CC1=CC=NN1CC1CC1)C1=CC=CC2=CC=CC=C21	REAL300018376794	1	46	0.0	-32.22	368.48	11.07	-21.15
CC(CCC1=CC=CN=C1)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376795	0	47	0.0	-35.49	366.15	11.39	-24.10
CC(C)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376796	0	48	0.0	-30.94	372.64	12.93	-18.01
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)O1	REAL300018376797	0	40	-1.0	-62.80	353.58	3.15	-59.65
O=C([O-])C([NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1)C1=CC=CC2=CC=CC=C21	REAL300018376798	0	50	0.0	-36.54	394.31	14.10	-22.44
O=C([O-])C([NH2+]C1CCC2(CCOCC2)CC1)C1=CC=CC2=CC=CC=C21	REAL300018376799	0	53	0.0	-35.08	374.81	10.57	-24.51
COC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1C	REAL300018376800	0	45	0.0	-32.47	354.50	9.25	-23.22
CCC1=CNC(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=N1	REAL300018376801	0	41	-1.0	-61.24	339.00	8.10	-53.14
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1Cl)C1=CC=CC2=CC=CC=C21	REAL300018376802	0	42	0.0	-39.88	357.65	12.33	-27.55
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CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)NC2=CC=C1	REAL300018376805	0	46	0.0	-32.87	366.57	11.60	-21.27
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CC1	REAL300018376806	0	49	0.0	-29.80	364.76	10.49	-19.31
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CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C(C)=C1	REAL300018376808	0	52	0.0	-31.14	398.78	12.61	-18.53
CC1=C(C)NC(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=N1	REAL300018376809	0	41	-1.0	-56.67	336.79	7.92	-48.75
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1OC1CC1	REAL300018376810	0	51	0.0	-34.90	402.21	11.88	-23.02
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CCC1(C)CCC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CC1	REAL300018376815	0	51	0.0	-32.77	360.26	11.78	-20.99
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CN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C(C(F)F)=N1	REAL300018376817	0	42	0.0	-37.78	346.63	9.75	-28.03
CC([NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21)C1CCCCCC1	REAL300018376818	0	51	0.0	-30.72	354.80	12.12	-18.60
CC(NC(C(=O)[O-])C1=CC=CC2=CC=CC=C21)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018376819	0	50	-1.0	-54.13	399.68	12.45	-41.68
CCC1(CC)CCC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CC1	REAL300018376820	0	54	0.0	-32.68	374.80	12.30	-20.38
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCOC2)C1=CC=CC2=CC=CC=C21	REAL300018376821	0	47	0.0	-30.10	359.93	10.94	-19.16
O=C([O-])C([NH2+]CC1CC1C1=CC=C(F)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376822	0	46	0.0	-35.64	370.07	13.25	-22.39
CC(CC1=COC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376823	0	48	0.0	-33.22	377.25	12.59	-20.63
NS(=O)(=O)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376824	0	44	0.0	-42.30	368.75	6.02	-36.28
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376825	0	44	-1.0	-46.65	353.91	9.33	-37.32
CCCN1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376825	1	45	0.0	-29.67	352.94	10.30	-19.37
CC1=CC=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)NC2=C1	REAL300018376826	0	46	0.0	-33.58	367.73	11.68	-21.90
O=C([O-])C([NH2+]CC1=C2CCCN2N=C1)C1=CC=CC2=CC=CC=C21	REAL300018376827	0	43	0.0	-36.22	342.40	9.68	-26.54
O=C([O-])C(NCC1=NN2CCCC2=C1)C1=CC=CC2=CC=CC=C21	REAL300018376828	0	42	-1.0	-64.37	341.65	8.57	-55.80
O=C([O-])C(NCC1=NC=C(C(F)(F)F)S1)C1=CC=CC2=CC=CC=C21	REAL300018376829	0	37	-1.0	-52.66	340.24	8.30	-44.36
O=C([O-])C([NH2+]C1CCCCC(C2=CC=CC=C2)C1)C1=CC=CC2=CC=CC=C21	REAL300018376830	0	55	0.0	-34.34	400.75	14.24	-20.10
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C1	REAL300018376831	0	48	0.0	-31.92	353.71	11.70	-20.22
O=C([O-])C(NCC1=CC2=CC=CN=C2O1)C1=CC=CC2=CC=CC=C21	REAL300018376832	0	40	-1.0	-62.36	336.66	7.48	-54.88
O=C([O-])C([NH2+]CC1=CC2=CC=CN=C2O1)C1=CC=CC2=CC=CC=C21	REAL300018376832	1	41	0.0	-41.16	338.57	8.55	-32.61
CC1=CC(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)C=C2)=CC(C)=C1	REAL300018376833	0	55	0.0	-32.83	430.79	15.75	-17.08
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=CC=C1N1C=NC=N1	REAL300018376834	0	48	0.0	-37.39	383.42	14.53	-22.86
CC1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CC1	REAL300018376835	0	48	0.0	-34.56	345.25	11.48	-23.08
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CC1	REAL300018376836	0	51	0.0	-33.67	361.19	12.02	-21.65
CC1(C)CCCC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CC1	REAL300018376837	0	51	0.0	-32.42	353.36	11.58	-20.84
CC(C)(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CC1	REAL300018376838	0	57	0.0	-33.50	392.78	12.87	-20.63
CC1CC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CCN1C	REAL300018376839	0	47	0.0	-32.07	344.04	8.42	-23.65
CC1CC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CC[N@@H+]1C	REAL300018376839	1	48	1.0	-78.45	341.34	10.92	-67.53
CC1CC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CC[N@H+]1C	REAL300018376839	1	48	1.0	-74.73	343.29	10.43	-64.30
O=C([O-])C(NCC1=CC2=CC(F)=CC=C2O1)C1=CC=CC2=CC=CC=C21	REAL300018376840	0	41	-1.0	-51.00	347.87	10.62	-40.38
O=C([O-])C([NH2+]CC1=CC2=CC(F)=CC=C2O1)C1=CC=CC2=CC=CC=C21	REAL300018376840	1	42	0.0	-31.49	346.72	11.60	-19.89
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)F)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376841	0	46	0.0	-38.96	378.87	11.62	-27.34
COCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376842	0	46	0.0	-33.52	367.49	10.73	-22.79
CN(C)CC1=NC(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=CS1	REAL300018376843	0	45	-1.0	-52.27	375.64	6.56	-45.71
O=C([O-])C([NH2+]CC1=CC=C(SC2=CC=CC=C2)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376844	0	50	0.0	-34.09	416.53	15.18	-18.91
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376845	0	56	0.0	-40.32	422.25	11.99	-28.33
CC1=CC=C(CC[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1	REAL300018376846	0	45	0.0	-36.01	355.33	12.45	-23.56
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1OC	REAL300018376847	0	50	0.0	-32.25	382.23	10.69	-21.56
O=C([O-])C([NH2+]CC1=CC=CC=C1C1CC1)C1=CC=CC2=CC=CC=C21	REAL300018376848	0	46	0.0	-29.14	358.92	13.07	-16.07
CC1=C(Br)C=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)S1	REAL300018376849	0	39	0.0	-31.08	348.51	11.59	-19.49
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1F)C1=CC=CC2=CC=CC=C21	REAL300018376850	0	42	0.0	-36.00	347.86	11.96	-24.04
CC1=CC(CC[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=CC(C)=C1	REAL300018376851	0	48	0.0	-36.38	380.26	13.18	-23.20
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C(C)=C1OC	REAL300018376852	0	56	0.0	-40.41	422.06	12.03	-28.38
COC1=CC=C(N2C=C(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)C=N2)C=C1	REAL300018376853	0	50	0.0	-38.05	400.74	11.51	-26.54
CC(CCC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376854	0	45	0.0	-32.93	359.26	12.05	-20.88
COCCC1=CC=C(OCC(C)[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1	REAL300018376855	0	56	0.0	-30.96	434.36	11.82	-19.14
O=C([O-])C([NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1)C1=CC=CC2=CC=CC=C21	REAL300018376856	0	52	0.0	-32.67	400.98	14.61	-18.06
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=N2)=NN1)C1=CC=CC2=CC=CC=C21	REAL300018376857	0	45	0.0	-36.80	369.92	9.24	-27.56
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376858	0	45	0.0	-36.45	351.73	10.05	-26.40
CN1N=CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)=CN=C21	REAL300018376859	0	44	0.0	-37.48	360.23	10.22	-27.26
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376860	0	48	0.0	-34.71	380.11	13.24	-21.47
COCC(CC1CCOCC1)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376861	0	53	0.0	-32.14	388.91	10.02	-22.12
CN1C=C(CCC[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=N1	REAL300018376862	0	45	0.0	-39.36	360.33	10.42	-28.94
CN1CCN(C2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)C=N2)CC1	REAL300018376863	0	54	0.0	-36.10	417.87	9.36	-26.74
C[NH+]1CCN(C2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)C=N2)CC1	REAL300018376863	1	55	1.0	-72.85	420.77	11.73	-61.12
O=C([O-])C([NH2+]C1CC=C(C2=CC=C(Cl)C=C2)CC1)C1=CC=CC2=CC=CC=C21	REAL300018376864	0	50	0.0	-35.90	404.62	14.56	-21.34
O=C([O-])C(NCC1=C(C2CC2)N(C2=CC=CC=C2)N=N1)C1=CC=CC2=CC=CC=C21	REAL300018376865	0	51	-1.0	-52.30	409.51	11.61	-40.69
CC1CCC2=C(C1)SC(CNC(C(=O)[O-])C1=CC=CC3=CC=CC=C31)=N2	REAL300018376866	0	47	-1.0	-54.15	385.61	10.37	-43.78
CCC1=CN=C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)S1	REAL300018376867	0	40	-1.0	-50.40	343.92	8.76	-41.64
O=C([O-])C([NH2+]CC1=CC=C(F)N=C1)C1=CC=CC2=CC=CC=C21	REAL300018376868	0	38	0.0	-37.40	314.99	9.17	-28.23
O=C([O-])C([NH2+]C1CCC2COCCC2C1)C1=CC=CC2=CC=CC=C21	REAL300018376869	0	50	0.0	-31.56	359.58	10.60	-20.96
CC1(C)CC2(CC([NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)C2)CO1	REAL300018376870	0	50	0.0	-34.83	373.65	10.43	-24.40
CC1CC2(CC([NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)C2)CO1	REAL300018376871	0	47	0.0	-37.40	349.90	9.63	-27.77
O=C([O-])C([NH2+]C1CCOC2=CC=CC=C2C1)C1=CC=CC2=CC=CC=C21	REAL300018376872	0	47	0.0	-34.52	357.08	11.26	-23.26
O=C([O-])C([NH2+]C1CCCC2=C(C=CS2)C1)C1=CC=CC2=CC=CC=C21	REAL300018376873	0	46	0.0	-37.05	356.36	12.19	-24.86
CN1C=NC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)=C21	REAL300018376874	0	45	0.0	-33.65	354.38	12.33	-21.32
COC1=CC=C(C)C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376875	0	46	0.0	-29.79	355.44	10.88	-18.91
O=C([O-])C(NCC1=NOC(C2CCC2)=C1)C1=CC=CC2=CC=CC=C21	REAL300018376876	0	44	-1.0	-52.66	358.73	10.28	-42.38
CC1(C2=CC(CNC(C(=O)[O-])C3=CC=CC4=CC=CC=C43)=NO2)CC1	REAL300018376877	0	44	-1.0	-54.58	361.31	10.16	-44.42
CCC1=CC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376878	0	45	0.0	-29.44	349.35	12.37	-17.07
CC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376879	0	42	0.0	-31.09	340.24	11.74	-19.35
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C(C)=C1C	REAL300018376880	0	48	0.0	-30.07	365.51	12.79	-17.28
O=C([O-])C(NCC1=CN=C2CCCCCN12)C1=CC=CC2=CC=CC=C21	REAL300018376881	0	48	-1.0	-51.06	371.80	10.45	-40.61
O=C([O-])C([NH2+]CC1=CN=C2CCCCCN12)C1=CC=CC2=CC=CC=C21	REAL300018376881	1	49	0.0	-30.81	372.03	11.48	-19.33
COC1=CC=C2SC(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)=CC2=C1	REAL300018376882	0	46	0.0	-34.31	382.86	11.91	-22.40
COC1=CC=C2SC(CNC(C(=O)[O-])C3=CC=CC4=CC=CC=C43)=CC2=C1	REAL300018376882	1	45	-1.0	-55.43	382.05	10.89	-44.54
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NO1)C1=CC=CC2=CC=CC=C21	REAL300018376883	0	44	-1.0	-50.53	368.55	11.19	-39.34
CCN1CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)=CC=C21	REAL300018376884	0	51	0.0	-32.56	393.82	11.70	-20.86
CC1(C)CC2(CO1)CCC([NH2+]C(C(=O)[O-])C1=CC=CC3=CC=CC=C31)CC2	REAL300018376885	0	56	0.0	-34.79	403.24	11.40	-23.39
CSC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1Cl	REAL300018376886	0	43	0.0	-35.86	367.65	12.48	-23.38
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=CC=C1C1CC1	REAL300018376887	0	49	0.0	-31.56	381.54	13.69	-17.87
COC1=CC=CC2=C1CCCC([NH2+]C(C(=O)[O-])C1=CC=CC3=CC=CC=C31)C2	REAL300018376888	0	53	0.0	-38.44	392.29	12.42	-26.02
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=CC=N1	REAL300018376889	0	45	0.0	-33.07	363.43	8.72	-24.35
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1C1CC1	REAL300018376890	0	49	0.0	-31.12	380.95	13.70	-17.42
CC1=NN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)C(C)=C2)C=C1	REAL300018376891	0	52	0.0	-36.55	403.81	13.27	-23.28
O=C([O-])C([NH2+]C1CC(C2CCC2)C1)C1=CC=CC2=CC=CC=C21	REAL300018376892	0	46	0.0	-33.80	348.39	11.88	-21.92
O=C([O-])C(NCC1=CN=C(C2CCOCC2)O1)C1=CC=CC2=CC=CC=C21	REAL300018376893	0	48	-1.0	-51.47	388.01	6.51	-44.96
O=C([O-])C(NCC1=NOC(C2CC2)=C1)C1=CC=CC2=CC=CC=C21	REAL300018376894	0	41	-1.0	-59.47	343.68	9.79	-49.68
CC1OC2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)C=C2C1C	REAL300018376895	0	50	0.0	-33.07	387.12	12.11	-20.96
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1OC(F)F	REAL300018376896	0	46	0.0	-30.98	371.76	11.34	-19.64
CC(C)C1=CC=C(O)C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376897	0	49	0.0	-32.28	382.37	10.38	-21.90
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)NN=C1C(F)(F)F	REAL300018376898	0	42	0.0	-34.16	349.21	8.92	-25.24
O=C([O-])C([NH2+]C1CCC2(CCC2)CC1)C1=CC=CC2=CC=CC=C21	REAL300018376899	0	49	0.0	-30.69	354.99	11.86	-18.83
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1O	REAL300018376900	0	43	0.0	-31.55	343.52	8.91	-22.64
O=C([O-])C(NCC1=NC(C2CC2)=CS1)C1=CC=CC2=CC=CC=C21	REAL300018376901	0	41	-1.0	-53.07	351.86	9.23	-43.84
O=C([O-])C(NCC1=CN(CC2CC2)N=N1)C1=CC=CC2=CC=CC=C21	REAL300018376902	0	44	-1.0	-53.41	363.12	8.93	-44.48
O=C([O-])C([NH2+]CC1=CC=C2CCOC2=C1)C1=CC=CC2=CC=CC=C21	REAL300018376903	0	44	0.0	-35.84	350.36	10.92	-24.92
O=C([O-])C(NCC1=NC2=C(CCCC2)N1)C1=CC=CC2=CC=CC=C21	REAL300018376904	0	45	-1.0	-53.12	356.53	9.11	-44.01
O=C([O-])C([NH2+]CC1=CC=C2COCCC2=C1)C1=CC=CC2=CC=CC=C21	REAL300018376905	0	47	0.0	-32.67	366.13	11.10	-21.57
O=C([O-])C([NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1)C1=CC=CC2=CC=CC=C21	REAL300018376906	0	47	0.0	-37.02	378.79	10.92	-26.10
O=C([O-])C([NH2+]C1CC(COCC2=CC=CC=C2)C1)C1=CC=CC2=CC=CC=C21	REAL300018376907	0	53	0.0	-39.11	411.92	12.80	-26.31
CSC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376908	0	43	0.0	-34.63	354.73	12.09	-22.54
O=C([O-])C([NH2+]C1CCC2=CC(Cl)=CC=C2C1)C1=CC=CC2=CC=CC=C21	REAL300018376909	0	46	0.0	-36.85	368.07	13.11	-23.74
CC1(C)C2CC([NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)CC21	REAL300018376910	0	46	0.0	-30.08	338.35	11.55	-18.53
CCN1C=CC(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=N1	REAL300018376911	0	41	-1.0	-58.89	340.11	8.63	-50.26
O=C([O-])C([NH2+]CC1=CC=C(CC2CC2)S1)C1=CC=CC2=CC=CC=C21	REAL300018376912	0	46	0.0	-31.46	378.93	13.26	-18.20
O=C([O-])C(NCC1=CC=C(CC2CC2)S1)C1=CC=CC2=CC=CC=C21	REAL300018376912	1	45	-1.0	-51.42	380.89	12.30	-39.12
O=C([O-])C([NH2+]CC1=CC=C(OC2CC2)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376913	0	47	0.0	-32.55	372.93	11.98	-20.57
O=C([O-])C([NH2+]CC1=CC=C(OC(F)(F)F)C=C1F)C1=CC=CC2=CC=CC=C21	REAL300018376914	0	43	0.0	-36.82	366.42	10.91	-25.91
CC1=NC=CN1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C(C)=C1	REAL300018376915	0	52	0.0	-36.32	405.66	14.04	-22.28
CC1=C(C)N(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)C=C2)C=N1	REAL300018376916	0	52	0.0	-37.95	413.24	14.74	-23.21
O=C([O-])C([NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1)C1=CC=CC2=CC=CC=C21	REAL300018376917	0	53	0.0	-31.85	409.47	15.10	-16.75
C[NH+](C)CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1	REAL300018376918	0	54	1.0	-68.71	413.26	13.76	-54.95
CC1=C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)OC2=CC=C(F)C=C12	REAL300018376919	0	44	-1.0	-50.61	368.03	11.24	-39.37
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)OC2=CC=C(F)C=C12	REAL300018376919	1	45	0.0	-30.57	368.96	12.29	-18.28
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376920	0	45	0.0	-31.20	369.86	13.16	-18.04
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376921	0	49	0.0	-35.53	394.55	12.20	-23.33
CCCN1C=CC(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=N1	REAL300018376922	0	44	-1.0	-58.84	361.61	9.39	-49.45
CC(C)N1C=CC(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=N1	REAL300018376923	0	44	-1.0	-61.86	357.11	9.11	-52.75
CC(C)(C)C1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376924	0	50	0.0	-33.83	385.90	11.57	-22.26
O=C([O-])C([NH2+]CC1=NN(CC(F)(F)F)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376925	0	42	0.0	-39.82	356.02	10.09	-29.73
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CN1C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=NC2=C1CCCC2	REAL300018376926	0	48	-1.0	-63.06	376.30	10.71	-52.35
CC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=N1	REAL300018376927	0	40	-1.0	-61.08	331.68	8.85	-52.23
O=C([O-])C(NCC1=CC2=CC=CC=C2C=N1)C1=CC=CC2=CC=CC=C21	REAL300018376928	0	43	-1.0	-57.44	354.88	10.44	-47.00
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2C=N1)C1=CC=CC2=CC=CC=C21	REAL300018376928	1	44	0.0	-29.38	353.58	11.44	-17.94
COC1=NC(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=CC=C1C	REAL300018376929	0	44	-1.0	-55.08	361.03	7.40	-47.68
O=C([O-])C([NH2+]CC1=CC=CC(C(F)F)=C1F)C1=CC=CC2=CC=CC=C21	REAL300018376930	0	42	0.0	-29.05	348.94	11.84	-17.21
O=C([O-])C([NH2+]CC1=CC=CC2=C1COCC2)C1=CC=CC2=CC=CC=C21	REAL300018376931	0	47	0.0	-30.74	360.46	11.00	-19.74
CCOC1=CC=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376932	0	46	0.0	-29.59	382.65	11.88	-17.71
O=C([O-])C(NCC1=CC2=C(CCCC2)O1)C1=CC=CC2=CC=CC=C21	REAL300018376933	0	45	-1.0	-54.46	357.86	10.85	-43.61
CCC(C)N1N=CC=C1CNC(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376934	0	47	-1.0	-48.55	377.01	9.82	-38.73
CCC(C)N1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376934	1	48	0.0	-30.73	376.73	10.85	-19.88
O=C([O-])C([NH2+]CC1=CN(C2CCCCC2)N=C1)C1=CC=CC2=CC=CC=C21	REAL300018376935	0	52	0.0	-34.51	397.08	12.06	-22.45
O=C([O-])C([NH2+]C1CC2CCCCC2C1)C1=CC=CC2=CC=CC=C21	REAL300018376936	0	49	0.0	-31.44	356.62	12.14	-19.30
COC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=CC=C1C(C)(C)C	REAL300018376937	0	55	0.0	-26.98	407.42	12.75	-14.23
CN1C=C(Br)N=C1CNC(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376938	0	38	-1.0	-59.77	334.94	8.88	-50.89
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=N1	REAL300018376939	0	45	0.0	-33.43	358.20	8.41	-25.02
O=C([O-])C(NCC1=NC2=CC=CC=C2S1)C1=CC=CC2=CC=CC=C21	REAL300018376940	0	40	-1.0	-60.04	345.25	9.48	-50.56
COC1=CC=CC(C2CC([NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)C2)=C1	REAL300018376941	0	50	0.0	-36.47	383.08	11.94	-24.53
CC1=NOC(C2CC([NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)C2)=N1	REAL300018376942	0	44	0.0	-36.86	355.27	8.56	-28.30
O=C([O-])C([NH2+]C1CC(C2CCOCC2)C1)C1=CC=CC2=CC=CC=C21	REAL300018376943	0	50	0.0	-34.89	368.30	10.50	-24.39
CCCN1C=NC=C1CNC(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376944	0	44	-1.0	-57.78	352.92	10.86	-46.92
CCCN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376944	1	45	0.0	-29.53	352.00	11.90	-17.63
O=C([O-])C([NH2+]CC=CC1=CC=C2OCOC2=C1)C1=CC=CC2=CC=CC=C21	REAL300018376945	0	46	0.0	-39.70	369.52	10.96	-28.74
O=C([O-])C([NH2+]CC1=CC=C(CC2CCC2)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376946	0	52	0.0	-31.54	405.62	14.60	-16.94
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C(C)=C1	REAL300018376947	0	52	0.0	-37.99	394.12	12.03	-25.96
CCC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=NN1CC	REAL300018376948	0	48	0.0	-29.66	371.40	10.91	-18.75
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C(C(F)(F)F)=CO1	REAL300018376949	0	42	0.0	-34.90	352.75	10.79	-24.11
CC(F)(F)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376950	0	45	0.0	-34.98	367.70	12.60	-22.38
O=C([O-])C([NH2+]CC1=CC=C(C2=CSC=C2)N=C1)C1=CC=CC2=CC=CC=C21	REAL300018376951	0	45	0.0	-33.27	376.66	11.79	-21.48
COC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C(C)=C1	REAL300018376952	0	55	0.0	-36.08	416.15	12.95	-23.13
O=C([O-])C([NH2+]C1CC2CCCCCC2C1)C1=CC=CC2=CC=CC=C21	REAL300018376953	0	52	0.0	-31.09	367.65	12.59	-18.50
CC1CCC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)CC2=CC=CC=C21	REAL300018376954	0	52	0.0	-37.19	383.62	13.53	-23.66
O=C([O-])C([NH2+]CC1=CC=C(C2=CSC=C2)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376955	0	46	0.0	-32.37	379.34	13.44	-18.93
CCOC1=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=CC=C1O	REAL300018376956	0	56	0.0	-38.05	433.46	11.22	-26.83
O=C([O-])C([NH2+]CC1=CC=CC2=CC(Cl)=CC=C21)C1=CC=CC2=CC=CC=C21	REAL300018376957	0	45	0.0	-29.96	370.76	13.61	-16.35
O=C([O-])C([NH2+]CC1=CC=CC(SC(F)(F)F)=C1)C1=CC=CC2=CC=CC=C21	REAL300018376958	0	43	0.0	-34.09	368.82	12.46	-21.63
O=C([O-])C([NH2+]CC1=CC=C2CCOCC2=C1)C1=CC=CC2=CC=CC=C21	REAL300018376959	0	47	0.0	-33.24	366.14	11.10	-22.14
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)SC2=CC(F)=CC=C12	REAL300018376960	0	45	0.0	-34.30	376.46	13.21	-21.09
O=C([O-])C([NH2+]CC1=CC(C2=CC=NC=C2)=NN1)C1=CC=CC2=CC=CC=C21	REAL300018376961	0	45	0.0	-35.91	367.71	9.14	-26.77
O=C([O-])C([NH2+]CC=CC1=CC=NC=C1)C1=CC=CC2=CC=CC=C21	REAL300018376962	0	42	0.0	-38.14	340.55	10.60	-27.54
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)N=C1	REAL300018376963	0	43	-1.0	-59.64	351.91	9.59	-50.05
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1OCCO	REAL300018376964	0	51	0.0	-37.75	404.40	8.05	-29.70
O=C([O-])C([NH2+]CC1=CC2=CN=CC=C2C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376965	0	44	0.0	-35.30	353.41	11.49	-23.81
CC1=CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)=C2O1	REAL300018376966	0	45	0.0	-28.49	362.96	12.16	-16.33
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)F)C=C1F)C1=CC=CC2=CC=CC=C21	REAL300018376967	0	42	0.0	-37.22	358.78	12.10	-25.12
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1F	REAL300018376968	0	49	0.0	-37.44	387.93	11.94	-25.50
CC1=NN(C2CCCC2)C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376969	0	51	-1.0	-53.73	402.66	11.07	-42.66
CC1=NN(C2CCCC2)C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1	REAL300018376969	1	52	0.0	-30.04	399.94	12.05	-17.99
O=C([O-])C([NH2+]CC1=CC=NN1CC(F)F)C1=CC=CC2=CC=CC=C21	REAL300018376970	0	42	0.0	-35.10	351.33	9.81	-25.29
O=C([O-])C([NH2+]CC1=CC2=C[NH+]=CC=C2N1)C1=CC=CC2=CC=CC=C21	REAL300018376971	0	43	1.0	-68.23	342.44	9.67	-58.56
O=C([O-])C([NH2+]CC1=CN(C2=CC=CC(F)=C2)N=C1)C1=CC=CC2=CC=CC=C21	REAL300018376972	0	46	0.0	-35.39	379.75	12.36	-23.03
O=C([O-])C(NCC1=NN(C2CCC2)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376973	0	45	-1.0	-58.07	362.90	9.74	-48.33
O=C([O-])C([NH2+]CC1=NN(CC(F)F)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376974	0	42	0.0	-36.01	350.49	9.83	-26.18
O=C([O-])C(NCC1=NN(CC(F)F)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376974	1	41	-1.0	-64.88	350.27	8.91	-55.97
O=C([O-])C([NH2+]CC1=NN(C2CC2(F)F)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376975	0	43	0.0	-39.04	361.87	10.51	-28.53
O=C([O-])C(NCC1=NN(C2CC2(F)F)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376975	1	42	-1.0	-66.35	359.92	9.45	-56.90
CC1=CN(C)C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=N1	REAL300018376976	0	41	-1.0	-61.52	335.16	9.00	-52.52
O=C([O-])C([NH2+]C1CC2CCCC(C2)C1)C1=CC=CC2=CC=CC=C21	REAL300018376977	0	49	0.0	-34.16	349.38	11.85	-22.31
O=C([O-])C(NCC1=NN(C2CCCC2)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376978	0	48	-1.0	-62.55	382.01	10.38	-52.17
O=C([O-])C([NH2+]CC1=C2OC=CC2=C(F)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376979	0	42	0.0	-30.62	347.50	11.40	-19.22
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC(Cl)=C1)C1=CC=CC2=CC=CC=C21	REAL300018376980	0	42	0.0	-30.00	357.80	11.84	-18.16
O=C([O-])C([NH2+]CC=CC1=CC=CC=C1)C1=CC=CC2=CC=CC=C21	REAL300018376981	0	43	0.0	-34.41	343.45	12.31	-22.10
COC1=CC=C2SC(CNC(C(=O)[O-])C3=CC=CC4=CC=CC=C43)=NC2=C1	REAL300018376982	0	44	-1.0	-62.45	375.79	8.70	-53.75
CN1N=C(CNC(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=C1C1=CC=CO1	REAL300018376983	0	45	-1.0	-61.30	376.74	9.38	-51.92
O=C([O-])C([NH2+]CC1=CC=C(C2CCCCC2)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376984	0	55	0.0	-30.58	414.26	14.82	-15.76
CC1=NN(C2CCC2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376985	0	49	0.0	-31.11	381.49	11.38	-19.73
COC1=CC=CC=C1C=CC[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376986	0	47	0.0	-37.54	373.92	11.72	-25.82
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC=N2)N=C1)C1=CC=CC2=CC=CC=C21	REAL300018376987	0	47	0.0	-36.20	385.11	11.42	-24.78
CN1N=C(C2=CC=CO2)C=C1CNC(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376988	0	45	-1.0	-48.84	377.98	9.31	-39.53
CN1N=C(C2=CC=CO2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376988	1	46	0.0	-37.28	375.73	10.26	-27.02
CC(C)(C)N1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C1	REAL300018376989	0	53	0.0	-33.37	377.67	9.53	-23.84
O=C([O-])C([NH2+]CC1=CC=C(CC2=CC=CC=C2)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376990	0	52	0.0	-33.16	418.72	15.54	-17.62
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=CC=N1)C1=CC=CC2=CC=CC=C21	REAL300018376991	0	47	-1.0	-58.91	384.19	11.58	-47.33
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=CC=N1)C1=CC=CC2=CC=CC=C21	REAL300018376991	1	48	0.0	-30.43	384.10	12.67	-17.76
CC1=CC=C(C2CCC([NH2+]C(C(=O)[O-])C3=CC=CC4=CC=CC=C43)CC2)C=C1	REAL300018376992	0	55	0.0	-35.73	413.40	14.57	-21.16
O=C([O-])C([NH2+]CC1=CC=C(CF)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376993	0	42	0.0	-33.29	340.40	11.83	-21.46
O=C([O-])C([NH2+]CC1=CC=C2SC=CC2=C1)C1=CC=CC2=CC=CC=C21	REAL300018376994	0	42	0.0	-33.05	349.33	12.38	-20.67
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1)C1=CC=CC2=CC=CC=C21	REAL300018376995	0	48	0.0	-36.00	383.91	12.74	-23.26
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC=CC2=CC=CC=C21	REAL300018376996	0	45	0.0	-36.45	351.73	10.05	-26.40
O=C([O-])C([NH2+]C1CC2CC=CCC2C1)C1=CC=CC2=CC=CC=C21	REAL300018376997	0	47	0.0	-32.73	351.16	12.14	-20.59
CC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)=C1C(F)(F)F	REAL300018376998	0	45	0.0	-36.91	360.84	12.71	-24.20
C=CCN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=CC3=CC=CC=C32)C=N1	REAL300018376999	0	43	0.0	-33.43	351.66	10.30	-23.13
O=C([O-])C([NH2+]CC1=CC2=NNC=C2C=C1)C1=CC=CC2=CC=CC=C21	REAL300018377000	0	42	0.0	-39.53	340.73	9.78	-29.75
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1F	REAL300018377470	0	40	0.0	-35.46	343.79	9.52	-25.94
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1F	REAL300018377470	1	39	-1.0	-49.22	346.13	8.54	-40.68
CC(C)=CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377472	0	46	0.0	-33.44	363.86	9.85	-23.59
CC1(C)CC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC(C)(C)C1	REAL300018377473	0	52	0.0	-34.66	387.68	10.10	-24.56
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2S1)C1=CC=CC=C1OC(F)(F)F	REAL300018377474	0	40	0.0	-32.16	356.81	10.43	-21.73
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377475	0	47	0.0	-34.57	388.91	9.72	-24.85
CC(C)OC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377475	1	46	-1.0	-51.69	387.27	8.69	-43.00
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CC=C1F	REAL300018377476	0	40	0.0	-33.97	343.78	9.51	-24.46
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CC=C1F	REAL300018377476	1	39	-1.0	-45.10	345.78	8.58	-36.52
O=C([O-])C([NH2+]CC1=C2NC=CC2=CC=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377477	0	41	0.0	-32.01	350.79	8.88	-23.13
O=C([O-])C(NCC1=CSC([N+](=O)[O-])=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377478	0	35	-1.0	-48.55	339.48	7.63	-40.92
O=C([O-])C([NH2+]CC1=CSC([N+](=O)[O-])=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377478	1	36	0.0	-43.94	339.68	8.67	-35.27
CC1CC(C)CC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300018377479	0	46	0.0	-35.17	360.07	9.44	-25.73
CC(C)CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377480	0	49	0.0	-32.65	400.77	11.55	-21.10
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CC(C)=C1	REAL300018377481	0	43	0.0	-32.34	359.43	10.37	-21.97
O=C([O-])C([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377482	0	37	0.0	-34.01	350.08	10.06	-23.95
O=C([O-])C(NCC1=CC(Cl)=CC(Cl)=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377482	1	36	-1.0	-43.53	351.20	9.14	-34.39
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)F)=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377483	0	41	0.0	-36.65	355.88	8.63	-28.02
O=C([O-])C(NCC1=CC=CC(OC(F)F)=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377483	1	40	-1.0	-54.33	357.03	7.65	-46.68
O=C([O-])C(NCC1=NC=CS1)C1=CC=CC=C1OC(F)(F)F	REAL300018377484	0	32	-1.0	-46.46	303.83	5.02	-41.44
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC1	REAL300018377485	0	49	0.0	-30.85	366.36	10.13	-20.72
O=C([O-])C(NCC1=CN=CN=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377486	0	34	-1.0	-44.29	307.30	5.86	-38.43
O=C([O-])C([NH2+]CC1=CN=CN=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377486	1	35	0.0	-36.90	309.05	6.90	-30.00
O=C([O-])C([NH2+]CC1=CC=NC2=CC=CC=C12)C1=CC=CC=C1OC(F)(F)F	REAL300018377487	0	42	0.0	-35.58	352.81	9.07	-26.51
CC1CCCC1[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377488	0	40	0.0	-30.99	313.94	8.60	-22.39
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377489	0	50	0.0	-34.47	408.94	10.13	-24.34
O=C([O-])C([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377490	0	44	0.0	-37.99	380.36	11.14	-26.85
O=C([O-])C([NH2+]C1CCOCC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377491	0	38	0.0	-35.47	309.42	5.90	-29.57
CC(C)CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377492	0	48	0.0	-33.51	375.62	9.98	-23.53
CCCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377493	0	45	0.0	-34.17	347.58	9.13	-25.04
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)S1	REAL300018377494	0	40	0.0	-31.10	353.08	9.57	-21.53
O=C([O-])C([NH2+]CC1=CCCOC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377495	0	39	0.0	-32.95	323.68	6.85	-26.10
CN1C2=CC=CC=C2N=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377496	0	42	-1.0	-47.81	365.46	8.23	-39.58
O=C([O-])C([NH2+]CC1=CC=C2OCCC2=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377497	0	42	0.0	-35.29	355.53	8.71	-26.58
O=C([O-])C(NCC1=CC=C2OCCC2=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377497	1	41	-1.0	-52.15	353.76	7.90	-44.25
O=C([O-])C([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377498	0	48	0.0	-35.95	393.56	8.77	-27.18
O=C([O-])C(NCC1=CC=C(N2CCCC2)N=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377498	1	47	-1.0	-50.28	391.80	7.96	-42.32
O=C([O-])C(NCC1=CN=CS1)C1=CC=CC=C1OC(F)(F)F	REAL300018377499	0	32	-1.0	-46.76	302.55	5.36	-41.40
O=C([O-])C([NH2+]CC1=CN=CS1)C1=CC=CC=C1OC(F)(F)F	REAL300018377499	1	33	0.0	-34.52	304.19	6.12	-28.40
O=C([O-])C([NH2+]CC1=C2C=CNC2=CC=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377500	0	41	0.0	-32.93	346.75	9.03	-23.90
CN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377501	0	37	0.0	-37.73	319.58	8.02	-29.71
CN1C=NC=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377501	1	36	-1.0	-49.83	317.95	7.25	-42.58
O=C([O-])C([NH2+]CC1=CC=C2C=CNC2=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377502	0	41	0.0	-35.43	351.00	8.87	-26.56
CC1=NN(C)C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377503	0	39	-1.0	-50.71	340.32	6.23	-44.48
CC1=NN(C)C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377503	1	40	0.0	-33.65	342.19	7.03	-26.62
CC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377504	0	40	0.0	-34.13	344.41	9.33	-24.80
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377505	0	52	0.0	-32.11	394.49	11.71	-20.40
O=C([O-])C(NCC1=CSC=N1)C1=CC=CC=C1OC(F)(F)F	REAL300018377506	0	32	-1.0	-56.89	304.55	4.82	-52.07
O=C([O-])C([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377507	0	47	0.0	-36.85	377.90	6.57	-30.28
CC(C)(C)N1C=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=N1	REAL300018377508	0	46	0.0	-33.70	382.40	8.68	-25.02
CC(C)(C)N1C=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=N1	REAL300018377508	1	45	-1.0	-47.82	381.83	7.70	-40.12
CN1N=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377509	0	36	-1.0	-50.09	318.41	5.64	-44.45
CN1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377509	1	37	0.0	-35.59	320.06	6.45	-29.14
O=C([O-])C([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377510	0	47	0.0	-36.62	388.65	8.74	-27.88
O=C([O-])C(NCC1=CN=C(N2CCCC2)N=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377510	1	46	-1.0	-46.46	386.74	8.01	-38.45
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377511	0	48	0.0	-33.45	402.03	8.30	-25.15
COCCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377511	1	47	-1.0	-50.57	402.67	7.34	-43.23
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1Cl	REAL300018377512	0	41	0.0	-33.64	362.60	8.66	-24.98
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1Cl	REAL300018377512	1	40	-1.0	-46.62	364.94	7.68	-38.94
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377513	0	39	-1.0	-52.33	343.75	4.87	-47.46
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377513	1	40	0.0	-35.79	342.42	5.83	-29.96
O=C([O-])C([NH2+]CC1=CC=CC2=NC=CC=C12)C1=CC=CC=C1OC(F)(F)F	REAL300018377514	0	42	0.0	-35.19	352.28	9.05	-26.14
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)S1	REAL300018377515	0	36	0.0	-33.88	326.33	6.82	-27.06
CC1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)S1	REAL300018377515	1	35	-1.0	-52.22	326.19	5.76	-46.46
O=C([O-])C(NCC1=CC=CC2=C1OCCO2)C1=CC=CC=C1OC(F)(F)F	REAL300018377516	0	42	-1.0	-57.97	362.91	7.00	-50.97
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCO2)C1=CC=CC=C1OC(F)(F)F	REAL300018377516	1	43	0.0	-34.79	359.60	8.25	-26.54
O=C([O-])C(NCC1=CC=CC2=C1OCCCO2)C1=CC=CC=C1OC(F)(F)F	REAL300018377517	0	45	-1.0	-56.85	379.67	8.02	-48.83
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCCO2)C1=CC=CC=C1OC(F)(F)F	REAL300018377517	1	46	0.0	-38.71	379.30	8.91	-29.80
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377518	0	44	0.0	-35.04	378.90	11.12	-23.92
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377519	0	44	0.0	-34.30	371.41	11.03	-23.27
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377520	0	47	0.0	-32.35	392.50	9.89	-22.46
CCCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377520	1	46	-1.0	-47.79	390.54	8.87	-38.92
CC(CN1C=NC=N1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377521	0	39	0.0	-37.38	325.48	9.16	-28.22
C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377522	0	46	0.0	-34.41	396.73	10.39	-24.02
C#CCCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377522	1	45	-1.0	-51.84	396.59	9.39	-42.45
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)C=NC2=NN1	REAL300018377523	0	42	0.0	-45.44	361.17	7.36	-38.08
CC1=C2C=C(CNC(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)C=NC2=NN1	REAL300018377523	1	41	-1.0	-55.06	362.13	6.40	-48.66
CC1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=N1	REAL300018377524	0	37	-1.0	-49.97	331.40	5.79	-44.18
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=N1	REAL300018377524	1	38	0.0	-36.26	331.10	6.85	-29.41
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)S1	REAL300018377525	0	38	-1.0	-51.90	347.67	6.51	-45.39
O=C([O-])C([NH2+]CC1=CN=C2C=CC=CN12)C1=CC=CC=C1OC(F)(F)F	REAL300018377526	0	40	0.0	-37.42	343.46	9.49	-27.93
O=C([O-])C(NCC1=CN=C2C=CC=CN12)C1=CC=CC=C1OC(F)(F)F	REAL300018377526	1	39	-1.0	-51.28	344.57	8.58	-42.70
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)S1	REAL300018377527	0	40	-1.0	-53.50	360.08	7.06	-46.44
CC(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377528	0	47	0.0	-32.44	388.93	9.72	-22.72
CC(C)OC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377528	1	46	-1.0	-57.00	388.78	8.66	-48.34
CC(C)C1=NC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CS1	REAL300018377529	0	41	-1.0	-52.30	367.29	6.85	-45.45
O=C([O-])C(NCC1=CSC(C2CC2)=N1)C1=CC=CC=C1OC(F)(F)F	REAL300018377530	0	39	-1.0	-52.94	355.50	7.10	-45.84
CCC1=NC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CS1	REAL300018377531	0	38	-1.0	-52.83	347.47	6.31	-46.52
CC(CCC1=CC=CC(F)=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377532	0	46	0.0	-39.02	382.89	11.03	-27.99
CC1=CC=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377533	0	49	0.0	-34.99	396.38	11.60	-23.39
CC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377534	0	49	0.0	-34.98	396.38	11.61	-23.37
O=C([O-])C([NH2+]C1CCC(F)(F)CC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377535	0	40	0.0	-35.66	327.73	8.47	-27.19
O=C([O-])C(NC1CC[NH+](CC2CC2)CC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377536	0	49	0.0	-56.66	387.89	9.47	-47.19
O=C([O-])C([NH2+]C1CC[NH+](CC2CC2)CC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377536	1	50	1.0	-78.17	385.06	10.25	-67.92
CC(C)(C)C1=NC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CS1	REAL300018377537	0	44	-1.0	-52.72	385.75	7.42	-45.30
O=C([O-])C([NH2+]CC1=CC2=NC=CN=C2C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377538	0	41	0.0	-38.91	353.10	7.21	-31.70
O=C([O-])C(NCC1=CC2=NC=CN=C2C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377538	1	40	-1.0	-52.99	355.47	6.25	-46.74
O=C([O-])C(NCC1=CN2C=C(Cl)C=CC2=N1)C1=CC=CC=C1OC(F)(F)F	REAL300018377539	0	39	-1.0	-54.71	362.74	8.88	-45.83
O=C([O-])C([NH2+]CC1=CN2C=C(Cl)C=CC2=N1)C1=CC=CC=C1OC(F)(F)F	REAL300018377539	1	40	0.0	-38.57	363.33	9.88	-28.69
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)S1	REAL300018377540	0	44	-1.0	-51.48	384.60	7.85	-43.63
CC(C)C[NH+]1CCC(NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC1	REAL300018377541	0	51	0.0	-59.94	395.64	9.36	-50.58
CC(C)C[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC1	REAL300018377541	1	52	1.0	-77.24	392.35	10.13	-67.11
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C(C)S1	REAL300018377542	0	40	0.0	-30.20	346.71	9.57	-20.63
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C(C)S1	REAL300018377542	1	39	-1.0	-50.73	351.93	8.31	-42.42
CC([NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F)C1CCCC1	REAL300018377543	0	43	0.0	-34.72	337.41	8.88	-25.84
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377544	0	43	0.0	-35.91	376.77	9.64	-26.27
C#CCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377544	1	42	-1.0	-52.01	375.10	8.62	-43.39
CC(C)(C)[NH+]1CCC(NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC1	REAL300018377545	0	51	0.0	-58.47	386.42	8.61	-49.86
CC(C)(C)[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC1	REAL300018377545	1	52	1.0	-74.99	384.22	9.48	-65.51
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=NN1)C1=CC=CC=C1OC(F)(F)F	REAL300018377546	0	44	0.0	-36.76	378.82	8.81	-27.95
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NN1)C1=CC=CC=C1OC(F)(F)F	REAL300018377546	1	43	-1.0	-50.06	378.87	7.81	-42.25
C=CCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377547	0	43	0.0	-34.47	345.76	9.06	-25.41
CCN1C=CN=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377548	0	39	-1.0	-46.78	334.51	7.17	-39.61
CCOCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377549	0	40	0.0	-29.62	328.82	6.51	-23.11
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377550	0	49	0.0	-37.61	393.57	11.57	-26.04
O=C([O-])C(NCC1=CN(C2=CC=CC=C2)N=N1)C1=CC=CC=C1OC(F)(F)F	REAL300018377551	0	42	-1.0	-51.97	370.78	7.88	-44.09
C=CCC(C)C(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377552	0	43	0.0	-33.19	342.00	8.81	-24.38
CN1N=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C2=CC=CC=C21	REAL300018377553	0	42	-1.0	-58.17	369.42	7.81	-50.36
CN1N=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C2=CC=CC=C21	REAL300018377553	1	43	0.0	-35.58	369.58	8.79	-26.79
CN1C=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=N1	REAL300018377554	0	36	-1.0	-54.89	320.73	5.77	-49.12
O=C([O-])C([NH2+]CC1=C2C=CC=CC2=NN1)C1=CC=CC=C1OC(F)(F)F	REAL300018377555	0	40	0.0	-36.21	346.31	7.50	-28.71
O=C([O-])C(NCC1=NNC2=CC=CC=C21)C1=CC=CC=C1OC(F)(F)F	REAL300018377555	1	39	-1.0	-52.52	344.89	6.70	-45.82
O=C([O-])C(NCC1=C2C=CC=CC2=NN1)C1=CC=CC=C1OC(F)(F)F	REAL300018377555	1	39	-1.0	-50.50	346.85	6.44	-44.06
CN(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1F	REAL300018377556	0	45	0.0	-33.65	377.95	8.35	-25.30
CN(C)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1F	REAL300018377556	1	44	-1.0	-46.00	380.33	7.38	-38.62
O=C([O-])C(NCC1=NC=CN1CC(F)(F)F)C1=CC=CC=C1OC(F)(F)F	REAL300018377557	0	39	-1.0	-47.94	356.62	7.40	-40.54
CC1(C)CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)=CC=C2O1	REAL300018377558	0	48	0.0	-36.05	396.83	10.11	-25.94
CC1(C)CC2=CC(CNC(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)=CC=C2O1	REAL300018377558	1	47	-1.0	-48.38	395.16	9.38	-39.00
CC1=NSC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377559	0	35	-1.0	-47.89	324.31	6.49	-41.40
O=C([O-])C(NCC1=COC(C2=CC=CC=C2)=N1)C1=CC=CC=C1OC(F)(F)F	REAL300018377560	0	42	-1.0	-55.56	376.08	6.26	-49.30
CC(CC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377561	0	40	0.0	-37.09	341.54	9.29	-27.80
CC1=CSC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=N1	REAL300018377562	0	35	-1.0	-46.70	325.63	5.61	-41.09
CC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377563	0	39	0.0	-33.65	322.98	7.70	-25.95
CC1=NC=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377563	1	38	-1.0	-46.72	324.33	6.78	-39.94
CC(CSC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377564	0	46	0.0	-34.24	375.38	9.61	-24.63
CN(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)N1C	REAL300018377565	0	45	0.0	-32.46	376.42	7.98	-24.48
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)N1C	REAL300018377565	1	44	-1.0	-52.39	376.40	7.15	-45.24
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CN1)C1=CC=CC=C1OC(F)(F)F	REAL300018377566	0	43	-1.0	-61.35	378.40	8.21	-53.14
CC(C)OCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377567	0	43	0.0	-29.58	349.09	7.27	-22.31
CC(C)COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377568	0	50	0.0	-33.06	411.06	10.57	-22.49
CC(C)COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377568	1	49	-1.0	-51.89	412.90	9.53	-42.36
COCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377569	0	48	0.0	-35.46	403.08	8.34	-27.12
COCCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377569	1	47	-1.0	-54.03	404.92	7.30	-46.73
COCC(CC(C)C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377570	0	46	0.0	-28.04	360.66	7.55	-20.49
O=C([O-])C([NH2+]C1CCCOC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377571	0	38	0.0	-34.31	306.68	5.80	-28.51
CC1(C)CCCC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300018377572	0	49	0.0	-33.08	372.04	10.01	-23.07
CC1=CC(N(C)C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377573	0	48	0.0	-31.26	384.36	9.86	-21.40
O=C([O-])C([NH2+]CC1=CC=C2CCCC2=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377574	0	44	0.0	-31.63	362.55	10.72	-20.91
CC1=CC=CC=C1CC(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377575	0	46	0.0	-37.35	362.88	10.49	-26.86
CC1=CC=CC(CC(C)[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377576	0	46	0.0	-32.17	370.76	10.76	-21.41
COC1=CC2=C(C=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F)OCO2	REAL300018377577	0	43	-1.0	-50.11	372.08	6.13	-43.98
COC1=CC2=C(C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F)OCO2	REAL300018377577	1	44	0.0	-34.67	370.89	7.05	-27.62
COC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)SC=C1	REAL300018377578	0	38	0.0	-33.37	339.59	7.28	-26.09
COC1=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)SC=C1	REAL300018377578	1	37	-1.0	-53.68	339.52	6.30	-47.38
CC(C)COC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377579	0	50	0.0	-31.22	409.99	10.53	-20.69
CC(C)COC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377579	1	49	-1.0	-48.84	412.39	9.56	-39.28
O=C([O-])C([NH2+]CC1=CC=C(F)C2=CC=CC=C12)C1=CC=CC=C1OC(F)(F)F	REAL300018377580	0	43	0.0	-33.35	359.19	11.08	-22.27
O=C([O-])C([NH2+]CCC1CCOCC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377581	0	44	0.0	-37.14	353.07	7.40	-29.74
O=C([O-])C([NH2+]CC1CCSCC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377582	0	41	0.0	-37.60	338.68	8.88	-28.72
O=C([O-])C([NH2+]CC1CCCCCC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377583	0	46	0.0	-33.63	349.62	9.74	-23.89
CC1(C)CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)=C2O1	REAL300018377584	0	48	0.0	-35.15	393.95	10.27	-24.88
CC1(C)CC2=CC=CC(CNC(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)=C2O1	REAL300018377584	1	47	-1.0	-57.35	396.62	9.11	-48.24
O=C([O-])C(NCC1=NC2=C(CCCC2)S1)C1=CC=CC=C1OC(F)(F)F	REAL300018377585	0	42	-1.0	-48.83	367.94	7.58	-41.25
O=C([O-])C(NCC1=CC=NC=C1Cl)C1=CC=CC=C1OC(F)(F)F	REAL300018377586	0	35	-1.0	-45.36	329.11	6.55	-38.81
O=C([O-])C([NH2+]CC1=CC=NC=C1Cl)C1=CC=CC=C1OC(F)(F)F	REAL300018377586	1	36	0.0	-30.04	326.69	7.58	-22.46
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=NN1C	REAL300018377587	0	39	-1.0	-60.32	342.29	5.99	-54.33
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=N1	REAL300018377588	0	40	-1.0	-49.84	352.88	6.40	-43.44
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=N1	REAL300018377588	1	41	0.0	-35.27	350.00	7.39	-27.88
O=C([O-])C([NH2+]CC1=CC=CC(N2C=CC=N2)=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377589	0	44	0.0	-42.02	377.78	10.09	-31.93
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=NO1	REAL300018377590	0	35	-1.0	-53.13	316.34	5.98	-47.15
CCN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377591	0	40	0.0	-34.55	333.41	9.19	-25.36
CCN1C=NC=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377591	1	39	-1.0	-47.18	335.73	7.96	-39.22
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)N1C	REAL300018377592	0	40	0.0	-33.28	339.30	7.80	-25.48
CC1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)N1C	REAL300018377592	1	39	-1.0	-55.30	337.55	6.98	-48.32
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377593	0	42	0.0	-36.78	360.63	9.34	-27.44
O=C([O-])C([NH2+]CC1=CN=C2CCCN12)C1=CC=CC=C1OC(F)(F)F	REAL300018377594	0	41	0.0	-33.88	344.10	8.41	-25.47
O=C([O-])C(NCC1=CN=C2CCCN12)C1=CC=CC=C1OC(F)(F)F	REAL300018377594	1	40	-1.0	-49.77	345.05	7.47	-42.30
CS(=O)(=O)N1CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC1	REAL300018377595	0	45	0.0	-48.12	373.25	4.68	-43.44
O=C([O-])C(NCC1=CC=C(F)C=N1)C1=CC=CC=C1OC(F)(F)F	REAL300018377596	0	35	-1.0	-54.25	320.85	6.13	-48.12
O=C([O-])C([NH2+]CC1=CC=C(F)C=N1)C1=CC=CC=C1OC(F)(F)F	REAL300018377596	1	36	0.0	-37.02	319.47	7.09	-29.93
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)SC=N1	REAL300018377597	0	36	0.0	-33.00	322.54	6.63	-26.37
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)SC=N1	REAL300018377597	1	35	-1.0	-50.72	324.14	5.55	-45.17
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377598	0	41	0.0	-34.03	352.99	8.17	-25.86
COC1=CC(F)=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377598	1	40	-1.0	-51.27	353.71	7.44	-43.83
CC(CC1=CN=CC=N1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377599	0	41	0.0	-34.56	340.66	6.39	-28.17
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=N1	REAL300018377600	0	46	-1.0	-50.18	391.55	7.77	-42.41
CC(C)(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=N1	REAL300018377600	1	47	0.0	-34.83	388.68	8.76	-26.07
CC1=NOC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377601	0	35	-1.0	-47.71	315.97	6.06	-41.65
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=CO1	REAL300018377602	0	37	0.0	-33.29	318.01	7.63	-25.66
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=CO1	REAL300018377602	1	36	-1.0	-46.73	317.11	6.87	-39.86
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C(Cl)=C1	REAL300018377603	0	39	-1.0	-48.81	351.00	9.21	-39.60
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C(Cl)=C1	REAL300018377603	1	40	0.0	-32.23	348.53	10.09	-22.14
O=C([O-])C([NH2+]CCC1=CC=CC(Cl)=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377604	0	40	0.0	-38.49	354.86	10.33	-28.16
O=C([O-])C(NCC1=NOC=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377605	0	32	-1.0	-52.86	294.03	5.20	-47.66
CS(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377606	0	42	0.0	-41.31	371.83	7.46	-33.85
CS(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377606	1	41	-1.0	-59.07	372.15	6.40	-52.67
CCC1CC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CCO1	REAL300018377607	0	44	0.0	-35.41	351.38	7.50	-27.91
CC(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CCO1	REAL300018377608	0	47	0.0	-34.59	364.23	8.22	-26.37
O=C([O-])C([NH2+]CC1=CC=C2CCCCC2=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377609	0	47	0.0	-32.54	382.34	11.36	-21.18
O=C([O-])C([NH2+]C1CCC(C2CCCCC2)CC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377610	0	56	0.0	-31.89	409.48	12.04	-19.85
CC(C)CC(C)CC(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377611	0	51	0.0	-34.14	389.02	10.16	-23.98
CCC1CCC1[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377612	0	40	0.0	-33.13	323.17	8.73	-24.40
CC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377613	0	46	0.0	-36.49	377.06	10.83	-25.66
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)O1	REAL300018377614	0	40	-1.0	-51.36	355.74	5.84	-45.52
CC(C)(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377615	0	50	0.0	-36.13	399.83	10.02	-26.11
CC(C)(C)OC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377615	1	49	-1.0	-57.64	399.91	8.94	-48.70
CC(C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F)C1CCCCC1	REAL300018377616	0	49	0.0	-34.87	375.49	10.30	-24.57
CC1=CN=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)O1	REAL300018377617	0	35	-1.0	-54.35	315.26	3.61	-50.74
O=C([O-])C([NH2+]C1CCC2=CC=CC(Cl)=C2C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377618	0	44	0.0	-38.36	370.91	10.84	-27.52
CC1=CNC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=N1	REAL300018377619	0	36	-1.0	-58.51	321.29	5.14	-53.37
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C(C)=C1	REAL300018377620	0	47	0.0	-32.98	382.30	9.63	-23.35
CCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C(C)=C1	REAL300018377620	1	46	-1.0	-46.50	380.53	8.82	-37.68
COC1=CC(C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377621	0	44	0.0	-33.82	368.99	8.91	-24.91
COC1=CC(C)=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377621	1	43	-1.0	-53.54	369.09	7.92	-45.62
O=C([O-])C([NH2+]C1CCC(C2=CC=C(F)C=C2)C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377622	0	47	0.0	-38.79	382.22	11.45	-27.34
CC1=NC(C)=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)O1	REAL300018377623	0	38	-1.0	-47.40	337.45	4.04	-43.36
COCC1=CSC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377624	0	41	0.0	-34.25	365.17	7.69	-26.56
COCC1=CSC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377624	1	40	-1.0	-48.93	364.88	6.73	-42.20
CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)S1	REAL300018377625	0	43	0.0	-30.40	371.81	10.49	-19.91
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)N=C1	REAL300018377626	0	38	-1.0	-57.67	335.88	6.72	-50.95
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)N=C1	REAL300018377626	1	39	0.0	-35.40	334.50	7.66	-27.74
O=C([O-])C(NCC1=CC=NS1)C1=CC=CC=C1OC(F)(F)F	REAL300018377627	0	32	-1.0	-44.05	302.62	5.94	-38.11
O=C([O-])C([NH2+]CC1=CC=NS1)C1=CC=CC=C1OC(F)(F)F	REAL300018377627	1	33	0.0	-33.77	304.30	6.71	-27.06
CC(C)N1C=CN=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377628	0	42	-1.0	-53.23	359.90	7.69	-45.54
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=CC=C1[N+](=O)[O-]	REAL300018377629	0	42	0.0	-40.84	351.80	10.00	-30.84
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=CC=C1[N+](=O)[O-]	REAL300018377629	1	41	-1.0	-55.13	359.55	8.85	-46.28
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CC=C1Cl	REAL300018377630	0	41	0.0	-35.86	365.17	8.71	-27.15
COC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CC=C1Cl	REAL300018377630	1	40	-1.0	-46.03	364.95	7.68	-38.35
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CS1	REAL300018377631	0	37	0.0	-32.82	331.28	8.63	-24.19
CC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CS1	REAL300018377631	1	36	-1.0	-51.15	329.73	7.80	-43.35
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377632	0	40	0.0	-36.00	344.05	9.35	-26.65
O=C([O-])C(NCC1=NN(C2=CC=CC=C2)C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377633	0	43	-1.0	-61.75	378.36	9.01	-52.74
CC1CSCC1[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377634	0	38	0.0	-33.75	317.58	7.81	-25.94
CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377635	0	43	0.0	-35.60	359.90	8.15	-27.45
CCC1=NN(C)C=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377635	1	42	-1.0	-54.69	365.10	6.91	-47.78
O=C([O-])C(NCC1=NN2CCCCC2=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377636	0	43	-1.0	-52.92	363.96	7.24	-45.68
CCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377637	0	43	0.0	-32.39	362.53	10.29	-22.10
COC1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)S1	REAL300018377638	0	36	-1.0	-49.25	335.27	3.68	-45.57
O=C([O-])C([NH2+]C1CC2=CC=C(Cl)C=C2C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377639	0	41	0.0	-37.30	355.75	10.51	-26.79
CC1=NC=CN=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377640	0	37	-1.0	-51.16	326.90	4.62	-46.54
CC1=NC=CN=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377640	1	38	0.0	-30.66	326.42	5.67	-24.99
O=C([O-])C([NH2+]C1CCC2(CC2)CC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377641	0	44	0.0	-35.08	348.08	9.65	-25.43
O=C([O-])C(NCC1=CC2=C(C=N1)OCCO2)C1=CC=CC=C1OC(F)(F)F	REAL300018377642	0	41	-1.0	-57.52	359.36	5.16	-52.36
O=C([O-])C([NH2+]CC1=CC2=C(C=N1)OCCO2)C1=CC=CC=C1OC(F)(F)F	REAL300018377642	1	42	0.0	-36.77	359.06	6.22	-30.55
O=C([O-])C([NH2+]CC1=CN=C2C=CC(Cl)=CN12)C1=CC=CC=C1OC(F)(F)F	REAL300018377643	0	40	0.0	-35.20	362.98	9.83	-25.37
O=C([O-])C(NCC1=CN=C2C=CC(Cl)=CN12)C1=CC=CC=C1OC(F)(F)F	REAL300018377643	1	39	-1.0	-50.74	363.07	8.84	-41.90
O=C([O-])C([NH2+]C1C[C@@H]2CC[C@@H](C2)C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377644	0	44	0.0	-30.95	319.43	9.82	-21.13
CC1=CC=CN2C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)=CN=C12	REAL300018377645	0	43	0.0	-37.11	364.91	10.08	-27.03
CC1=CC=CN2C(CNC(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)=CN=C12	REAL300018377645	1	42	-1.0	-52.42	367.80	8.93	-43.49
CCN1N=CN=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377646	0	38	-1.0	-53.12	337.44	7.03	-46.09
CN1C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CN=C1Cl	REAL300018377647	0	36	-1.0	-50.73	335.82	6.67	-44.06
CN1C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CN=C1Cl	REAL300018377647	1	37	0.0	-33.90	335.97	7.75	-26.15
O=C([O-])C(NCC1=CC(C(F)(F)F)=NN1)C1=CC=CC=C1OC(F)(F)F	REAL300018377648	0	36	-1.0	-47.61	340.81	5.18	-42.43
O=C([O-])C([NH2+]CC1=CC(C(F)(F)F)=NN1)C1=CC=CC=C1OC(F)(F)F	REAL300018377648	1	37	0.0	-37.70	337.97	6.38	-31.32
CC1=CN=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)N1C	REAL300018377649	0	39	-1.0	-53.81	339.36	6.73	-47.08
O=C([O-])C([NH2+]CC1=CC2=C(F)C=CC=C2N1)C1=CC=CC=C1OC(F)(F)F	REAL300018377650	0	41	0.0	-38.02	358.02	8.87	-29.15
O=C([O-])C(NCC1=CC2=C(F)C=CC=C2N1)C1=CC=CC=C1OC(F)(F)F	REAL300018377650	1	40	-1.0	-49.14	356.15	8.09	-41.05
O=C([O-])C([NH2+]CC1=CC2=CC=C(F)C=C2N1)C1=CC=CC=C1OC(F)(F)F	REAL300018377651	0	41	0.0	-35.35	354.99	9.04	-26.31
O=C([O-])C(NCC1=CC2=CC=C(F)C=C2N1)C1=CC=CC=C1OC(F)(F)F	REAL300018377651	1	40	-1.0	-44.75	356.10	8.13	-36.62
CCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=N1	REAL300018377652	0	42	-1.0	-52.45	368.08	5.46	-46.99
CCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=N1	REAL300018377652	1	43	0.0	-31.01	368.46	6.48	-24.53
CC1=C(Cl)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377653	0	40	0.0	-33.52	345.02	9.83	-23.69
CC1=C(Cl)C=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377653	1	39	-1.0	-50.09	348.96	8.86	-41.23
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2S1)C1=CC=CC=C1OC(F)(F)F	REAL300018377654	0	39	0.0	-33.84	348.85	8.77	-25.07
CC1=CC=CC2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)N21	REAL300018377655	0	43	0.0	-35.73	356.90	9.72	-26.01
CC1=CC=CC2=NC=C(CNC(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)N21	REAL300018377655	1	42	-1.0	-56.43	355.48	8.90	-47.53
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377656	0	49	0.0	-33.82	388.98	10.76	-23.06
C=CCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377657	0	46	0.0	-32.66	370.81	9.94	-22.72
CC1=CC(Cl)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377658	0	40	0.0	-34.08	356.25	10.00	-24.08
CC1=CC(Cl)=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377658	1	39	-1.0	-49.24	355.91	9.24	-40.00
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377659	0	44	0.0	-34.12	373.16	8.58	-25.54
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377659	1	43	-1.0	-48.75	374.12	7.61	-41.14
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377660	0	49	0.0	-29.56	374.28	7.81	-21.75
O=C([O-])C([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377661	0	42	0.0	-38.24	367.05	9.30	-28.94
O=C([O-])C(NCC1=CC2=CC=CC(F)=C2N=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377661	1	41	-1.0	-52.07	367.34	8.25	-43.82
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CC2=CC=CN=C12	REAL300018377662	0	45	0.0	-36.92	378.30	9.99	-26.93
CC(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300018377663	0	49	0.0	-30.74	364.86	10.36	-20.38
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)SN=N1	REAL300018377664	0	34	-1.0	-46.56	316.92	5.23	-41.33
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1C	REAL300018377665	0	50	0.0	-32.59	410.00	10.58	-22.01
CCCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1C	REAL300018377665	1	49	-1.0	-47.46	411.99	9.65	-37.81
COC1=C(C)C=NC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1C	REAL300018377666	0	45	-1.0	-48.68	381.50	6.68	-42.00
COC1=C(C)C=NC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1C	REAL300018377666	1	46	0.0	-28.36	378.68	7.58	-20.78
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300018377667	0	46	0.0	-31.56	349.22	9.81	-21.75
NC1=C(F)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377668	0	39	0.0	-31.81	329.16	7.25	-24.56
NC1=C(F)C=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377668	1	38	-1.0	-48.72	336.59	5.84	-42.88
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377669	0	40	0.0	-35.15	353.79	9.80	-25.35
O=C([O-])C(NCC1=CC=C(C(F)F)C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377669	1	39	-1.0	-47.22	351.24	8.75	-38.47
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCC2)C1=CC=CC=C1OC(F)(F)F	REAL300018377670	0	44	0.0	-31.37	360.91	10.86	-20.51
O=C([O-])C(NCC1=NC(Cl)=CS1)C1=CC=CC=C1OC(F)(F)F	REAL300018377671	0	32	-1.0	-49.29	319.58	5.68	-43.61
COC1=NSC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377672	0	36	-1.0	-49.15	336.80	3.73	-45.42
O=C([O-])C([NH2+]CC1=NC=CC2=CC=CC=C21)C1=CC=CC=C1OC(F)(F)F	REAL300018377673	0	42	0.0	-34.68	354.37	9.33	-25.35
O=C([O-])C(NCC1=NC=CC2=CC=CC=C21)C1=CC=CC=C1OC(F)(F)F	REAL300018377673	1	41	-1.0	-50.79	355.62	8.14	-42.65
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=NN1C	REAL300018377674	0	40	0.0	-36.12	337.69	7.10	-29.02
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=NN1C	REAL300018377674	1	39	-1.0	-50.18	338.32	6.28	-43.90
O=C([O-])C([NH2+]C1CC2CCC(C2)C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377675	0	44	0.0	-31.90	334.36	8.90	-23.00
O=C([O-])C(NCC1=CN=C(C2CC2)O1)C1=CC=CC=C1OC(F)(F)F	REAL300018377676	0	39	-1.0	-53.62	348.66	5.11	-48.51
CC(C)(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300018377677	0	46	0.0	-34.81	360.54	9.36	-25.45
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377678	0	43	0.0	-34.91	365.93	7.27	-27.64
CCOC1=CN=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377678	1	42	-1.0	-47.83	364.01	6.54	-41.29
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377679	0	44	0.0	-33.97	375.88	9.13	-24.84
CCOC1=CC(F)=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377679	1	43	-1.0	-50.91	375.56	8.37	-42.54
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377680	0	47	0.0	-38.16	383.60	9.42	-28.74
CN1N=C(C2CC2)C=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377681	0	43	-1.0	-49.37	372.28	7.47	-41.90
CN1N=C(C2CC2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377681	1	44	0.0	-35.71	371.74	8.54	-27.17
O=C([O-])C(NC1CC[N@@H+]2CCCC2C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377682	0	46	0.0	-51.71	355.77	8.53	-43.18
O=C([O-])C(NC1CC[N@H+]2CCCC2C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377682	1	46	0.0	-55.39	361.79	8.35	-47.04
O=C([O-])C([NH2+]C1CC[N@@H+]2CCCC2C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377682	1	47	1.0	-77.11	360.27	9.24	-67.87
O=C([O-])C([NH2+]C1CC[N@H+]2CCCC2C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377682	1	47	1.0	-76.13	360.46	9.21	-66.92
O=C([O-])C([NH2+]C1CCC2(CCCCC2)CC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377683	0	53	0.0	-35.50	385.00	10.85	-24.65
CC([NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F)C(C)C1=CC=CC=C1	REAL300018377684	0	46	0.0	-36.35	357.72	10.28	-26.07
O=C([O-])C([NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)C1=CC=CC=C1OC(F)(F)F	REAL300018377685	0	45	0.0	-37.19	370.28	9.85	-27.34
O=C([O-])C(NCC1=CC=NN1CC1CC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377686	0	43	-1.0	-45.69	374.10	7.90	-37.79
O=C([O-])C([NH2+]CC1=CC=NN1CC1CC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377686	1	44	0.0	-30.47	366.24	9.09	-21.38
CC(CCC1=CC=CN=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377687	0	45	0.0	-37.71	369.75	9.05	-28.66
CC(C)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377688	0	46	0.0	-31.33	377.28	10.73	-20.60
CN1N=CN=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377689	0	35	-1.0	-53.30	315.62	6.16	-47.14
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)O1	REAL300018377690	0	38	-1.0	-60.24	357.30	0.94	-59.30
O=C([O-])C([NH2+]C1CCC2(CCOCC2)CC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377691	0	51	0.0	-37.22	378.51	8.36	-28.86
COC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1C	REAL300018377692	0	43	0.0	-33.86	354.90	6.95	-26.91
COC1=CN=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1C	REAL300018377692	1	42	-1.0	-51.37	360.44	5.88	-45.49
CCC1=CNC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=N1	REAL300018377693	0	39	-1.0	-58.01	342.25	5.97	-52.04
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1Cl)C1=CC=CC=C1OC(F)(F)F	REAL300018377694	0	40	0.0	-40.35	358.72	10.06	-30.29
O=C([O-])C(NCC1=CC2=CN=CC=C2O1)C1=CC=CC=C1OC(F)(F)F	REAL300018377695	0	38	-1.0	-53.67	342.08	6.68	-46.99
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)F)S1)C1=CC=CC=C1OC(F)(F)F	REAL300018377696	0	37	0.0	-32.96	347.55	9.34	-23.62
O=C([O-])C(NCC1=CC=C(C(F)(F)F)S1)C1=CC=CC=C1OC(F)(F)F	REAL300018377696	1	36	-1.0	-47.26	350.41	8.12	-39.14
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)NC2=CC=C1	REAL300018377697	0	44	0.0	-34.16	370.93	9.42	-24.74
CC1=C2C=C(CNC(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)NC2=CC=C1	REAL300018377697	1	43	-1.0	-49.96	370.60	8.66	-41.30
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC1	REAL300018377698	0	47	0.0	-32.23	370.64	8.34	-23.89
O=C([O-])C([NH2+]CC1=CSC(C(F)(F)F)=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377699	0	37	0.0	-34.00	347.22	9.20	-24.80
O=C([O-])C(NCC1=CSC(C(F)(F)F)=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377699	1	36	-1.0	-46.78	348.48	8.20	-38.58
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C(C)=C1	REAL300018377700	0	50	0.0	-31.48	405.71	10.50	-20.98
CCCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C(C)=C1	REAL300018377700	1	49	-1.0	-49.41	403.61	9.77	-39.64
CC1=C(C)NC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=N1	REAL300018377701	0	39	-1.0	-48.52	340.46	5.76	-42.76
CC1=CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC1	REAL300018377702	0	41	0.0	-32.96	327.80	8.88	-24.08
O=C([O-])C([NH2+]C1CCC2(CCCC2)CC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377703	0	50	0.0	-34.61	374.80	10.36	-24.25
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)N=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377704	0	39	0.0	-36.55	347.53	7.91	-28.64
O=C([O-])C(NCC1=CC=C(C(F)F)N=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377704	1	38	-1.0	-48.58	347.19	7.15	-41.43
O=C([O-])C([NH2+]C1CCC2=CC=CC=C2CC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377705	0	47	0.0	-34.13	367.53	10.99	-23.14
CCC1(C)CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC1	REAL300018377706	0	49	0.0	-35.29	366.61	9.60	-25.69
O=C([O-])C([NH2+]C1CCCC2=CC=CC=C2C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377707	0	47	0.0	-39.37	368.11	11.05	-28.32
CN1C=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C(C(F)F)=N1	REAL300018377708	0	39	-1.0	-60.11	355.00	6.39	-53.72
CN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C(C(F)F)=N1	REAL300018377708	1	40	0.0	-36.81	341.91	7.56	-29.25
CC([NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F)C1CCCCCC1	REAL300018377709	0	49	0.0	-31.80	362.16	10.04	-21.76
CCC1(CC)CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC1	REAL300018377710	0	52	0.0	-34.35	379.65	10.06	-24.29
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCOC2)C1=CC=CC=C1OC(F)(F)F	REAL300018377711	0	45	0.0	-31.26	361.00	8.92	-22.34
O=C([O-])C(NCC1=CC=CC2=C1CCOC2)C1=CC=CC=C1OC(F)(F)F	REAL300018377711	1	44	-1.0	-48.62	364.70	8.07	-40.55
O=C([O-])C([NH2+]CC1CC1C1=CC=C(F)C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377712	0	44	0.0	-38.31	372.27	11.22	-27.09
CC(CC1=COC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377713	0	46	0.0	-33.83	381.64	10.40	-23.43
CC1CC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300018377714	0	37	0.0	-34.79	303.86	7.65	-27.14
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377715	0	42	-1.0	-49.92	356.98	7.36	-42.56
CCCN1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377715	1	43	0.0	-32.79	358.69	8.17	-24.62
CC1=CC=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)NC2=C1	REAL300018377716	0	44	0.0	-33.83	369.90	9.65	-24.18
CC1=CC=C2C=C(CNC(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)NC2=C1	REAL300018377716	1	43	-1.0	-46.35	371.08	8.71	-37.64
O=C([O-])C([NH2+]CC1=C2CCCN2N=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377717	0	41	0.0	-37.02	344.56	7.45	-29.57
O=C([O-])C(NCC1=C2CCCN2N=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377717	1	40	-1.0	-52.80	345.89	6.43	-46.37
O=C([O-])C(NCC1=NN2CCCC2=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377718	0	40	-1.0	-53.58	344.28	6.65	-46.93
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300018377719	0	46	0.0	-34.04	357.91	9.76	-24.28
O=C([O-])C(NCC1=CC2=CC=CN=C2O1)C1=CC=CC=C1OC(F)(F)F	REAL300018377720	0	38	-1.0	-60.11	342.12	5.37	-54.74
CC1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC1	REAL300018377721	0	46	0.0	-37.00	350.22	9.31	-27.69
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC1	REAL300018377722	0	49	0.0	-35.86	367.21	9.88	-25.98
CC1(C)CCCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC1	REAL300018377723	0	49	0.0	-35.13	359.12	9.44	-25.69
CC(C)(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC1	REAL300018377724	0	55	0.0	-32.28	398.61	10.57	-21.71
CC1CC(NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC[N@@H+]1C	REAL300018377725	0	45	0.0	-63.55	347.29	7.63	-55.92
CC1CC(NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC[N@H+]1C	REAL300018377725	1	45	0.0	-62.28	356.40	7.71	-54.57
CC1CC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CCN1C	REAL300018377725	1	45	0.0	-35.01	351.01	6.32	-28.69
O=C([O-])C(NCC1=CC2=CC(F)=CC=C2O1)C1=CC=CC=C1OC(F)(F)F	REAL300018377726	0	39	-1.0	-51.82	353.76	8.48	-43.34
CC([NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F)C1CCCO1	REAL300018377727	0	41	0.0	-31.27	321.03	6.77	-24.50
COCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377728	0	44	0.0	-33.36	373.17	8.56	-24.80
COCC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377728	1	43	-1.0	-48.89	374.12	7.60	-41.29
CN(C)CC1=NC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CS1	REAL300018377729	0	43	-1.0	-51.97	382.07	4.50	-47.47
CC1=CC=C(CC[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377730	0	43	0.0	-38.35	362.56	10.31	-28.04
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1OC	REAL300018377731	0	48	0.0	-33.87	386.53	8.71	-25.16
COC1=CC(C)=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1OC	REAL300018377731	1	47	-1.0	-51.49	392.94	7.72	-43.77
O=C([O-])C([NH2+]CC1=CC=CC=C1C1CC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377732	0	44	0.0	-30.49	362.61	10.86	-19.63
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1F)C1=CC=CC=C1OC(F)(F)F	REAL300018377733	0	40	0.0	-43.45	353.01	9.74	-33.71
CC1=CC(CC[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CC(C)=C1	REAL300018377734	0	46	0.0	-38.24	383.97	10.96	-27.28
CC(CCC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377735	0	43	0.0	-34.31	364.90	9.76	-24.55
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=N2)=NN1)C1=CC=CC=C1OC(F)(F)F	REAL300018377736	0	43	0.0	-36.36	375.66	7.13	-29.23
O=C([O-])C(NCC1=CC(C2=CC=CC=N2)=NN1)C1=CC=CC=C1OC(F)(F)F	REAL300018377736	1	42	-1.0	-51.31	375.61	6.08	-45.23
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377737	0	43	0.0	-35.45	352.85	7.83	-27.62
CN1N=CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)=CN=C21	REAL300018377738	0	42	0.0	-38.28	362.42	7.97	-30.31
CN1N=CC2=CC(CNC(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)=CN=C21	REAL300018377738	1	41	-1.0	-52.80	362.18	7.19	-45.61
COCC(CC1CCOCC1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377739	0	51	0.0	-31.65	391.06	7.94	-23.71
CN1C=C(CCC[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=N1	REAL300018377740	0	43	0.0	-39.22	365.46	8.20	-31.02
CCC1=CN=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)S1	REAL300018377741	0	38	-1.0	-46.83	347.23	6.59	-40.24
O=C([O-])C([NH2+]CC1=CC=C(F)N=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377742	0	36	0.0	-39.37	320.90	7.02	-32.35
O=C([O-])C(NCC1=CC=C(F)N=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377742	1	35	-1.0	-47.22	319.03	6.23	-40.99
O=C([O-])C([NH2+]C1CCC2COCCC2C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377743	0	48	0.0	-33.03	361.71	8.58	-24.45
CC1(C)CC2(CC([NH2+]C(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)C2)CO1	REAL300018377744	0	48	0.0	-38.81	384.03	8.42	-30.39
CC1CC2(CC([NH2+]C(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)C2)CO1	REAL300018377745	0	45	0.0	-40.62	357.63	7.55	-33.07
O=C([O-])C([NH2+]C1CCOC2=CC=CC=C2C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377746	0	45	0.0	-36.88	364.24	9.12	-27.76
O=C([O-])C([NH2+]C1CCCC2=C(C=CS2)C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377747	0	44	0.0	-40.42	363.46	10.09	-30.33
CN1C=NC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)=C21	REAL300018377748	0	43	0.0	-35.18	355.03	10.13	-25.05
COC1=CC=C(C)C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377749	0	44	0.0	-31.51	362.48	8.69	-22.82
COC1=CC=C(C)C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377749	1	43	-1.0	-52.12	366.34	7.63	-44.49
O=C([O-])C(NCC1=NOC(C2CCC2)=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377750	0	42	-1.0	-47.06	362.95	8.36	-38.70
CC1(C2=CC(CNC(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)=NO2)CC1	REAL300018377751	0	42	-1.0	-47.31	365.40	8.26	-39.05
CCC1=CC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377752	0	43	0.0	-30.15	346.75	10.19	-19.96
CC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377753	0	40	0.0	-35.69	347.46	9.59	-26.10
CC1=CC(F)=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377753	1	39	-1.0	-50.11	347.32	8.54	-41.57
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C(C)=C1C	REAL300018377754	0	46	0.0	-31.15	365.68	10.51	-20.64
O=C([O-])C([NH2+]CC1=CN=C2CCCCCN12)C1=CC=CC=C1OC(F)(F)F	REAL300018377755	0	47	0.0	-35.76	372.79	9.42	-26.34
O=C([O-])C(NCC1=CN=C2CCCCCN12)C1=CC=CC=C1OC(F)(F)F	REAL300018377755	1	46	-1.0	-54.93	373.88	8.47	-46.46
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NO1)C1=CC=CC=C1OC(F)(F)F	REAL300018377756	0	42	-1.0	-49.60	374.38	8.99	-40.61
CCN1CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)=CC=C21	REAL300018377757	0	49	0.0	-32.80	390.55	8.97	-23.83
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CC=C1C1CC1	REAL300018377758	0	47	0.0	-32.17	385.14	11.45	-20.72
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CC=N1	REAL300018377759	0	43	0.0	-34.32	368.58	6.51	-27.81
CCOC1=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CC=N1	REAL300018377759	1	42	-1.0	-48.77	368.00	5.52	-43.25
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1C1CC1	REAL300018377760	0	47	0.0	-32.91	386.08	11.49	-21.42
O=C([O-])C([NH2+]C1CC(C2CCC2)C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377761	0	44	0.0	-36.53	354.25	9.75	-26.78
O=C([O-])C(NCC1=NOC(C2CC2)=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377762	0	39	-1.0	-52.57	347.99	7.56	-45.01
CC1OC2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)C=C2C1C	REAL300018377763	0	48	0.0	-34.36	391.50	9.94	-24.42
CC1OC2=CC=C(CNC(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)C=C2C1C	REAL300018377763	1	47	-1.0	-52.37	391.26	9.16	-43.21
CC(C)C1=CC=C(O)C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377764	0	47	0.0	-34.16	387.38	8.19	-25.97
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)NN=C1C(F)(F)F	REAL300018377765	0	39	-1.0	-45.60	357.61	5.97	-39.63
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)NN=C1C(F)(F)F	REAL300018377765	1	40	0.0	-35.84	356.15	6.94	-28.90
O=C([O-])C([NH2+]C1CCC2(CCC2)CC1)C1=CC=CC=C1OC(F)(F)F	REAL300018377766	0	47	0.0	-34.48	360.72	9.84	-24.64
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1O	REAL300018377767	0	41	0.0	-35.28	348.14	6.71	-28.57
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1O	REAL300018377767	1	40	-1.0	-50.80	350.51	5.73	-45.07
O=C([O-])C(NCC1=NC(C2CC2)=CS1)C1=CC=CC=C1OC(F)(F)F	REAL300018377768	0	39	-1.0	-49.51	355.11	7.10	-42.41
O=C([O-])C(NCC1=CN(CC2CC2)N=N1)C1=CC=CC=C1OC(F)(F)F	REAL300018377769	0	42	-1.0	-56.89	368.95	6.73	-50.16
O=C([O-])C([NH2+]CC1=CC=C2CCOC2=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377770	0	42	0.0	-33.46	355.48	8.70	-24.76
O=C([O-])C(NCC1=CC=C2CCOC2=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377770	1	41	-1.0	-49.45	355.27	7.67	-41.78
O=C([O-])C(NCC1=NC2=C(CCCC2)N1)C1=CC=CC=C1OC(F)(F)F	REAL300018377771	0	43	-1.0	-59.14	362.88	6.90	-52.24
O=C([O-])C([NH2+]CC1=CC=C2COCCC2=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377772	0	45	0.0	-34.05	373.35	8.95	-25.10
O=C([O-])C(NCC1=CC=C2COCCC2=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377772	1	44	-1.0	-49.27	371.53	8.20	-41.07
CSC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377773	0	41	0.0	-36.23	359.64	9.90	-26.33
CSC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377773	1	40	-1.0	-56.53	359.72	8.81	-47.72
O=C([O-])C([NH2+]C1CCC2=CC(Cl)=CC=C2C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377774	0	44	0.0	-36.77	369.77	10.97	-25.80
CC1(C)C2CC([NH2+]C(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)CC21	REAL300018377775	0	44	0.0	-32.03	344.92	9.38	-22.65
CCN1C=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=N1	REAL300018377776	0	39	-1.0	-60.42	344.34	6.39	-54.03
O=C([O-])C([NH2+]CC1=CC=C(CC2CC2)S1)C1=CC=CC=C1OC(F)(F)F	REAL300018377777	0	44	0.0	-30.57	381.82	11.30	-19.27
O=C([O-])C([NH2+]CC1=CC=C(OC2CC2)C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377778	0	45	0.0	-35.38	380.17	9.84	-25.54
O=C([O-])C(NCC1=CC=C(OC2CC2)C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377778	1	44	-1.0	-52.44	380.04	8.78	-43.66
C[NH+](C)CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377779	0	52	1.0	-70.28	418.94	11.60	-58.68
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)OC2=CC=C(F)C=C12	REAL300018377780	0	42	-1.0	-48.03	373.74	9.10	-38.93
CCCN1C=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=N1	REAL300018377781	0	42	-1.0	-59.63	365.37	7.23	-52.40
CC(C)N1C=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=N1	REAL300018377782	0	42	-1.0	-59.43	362.55	6.98	-52.45
CC(C)(C)C1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377783	0	48	0.0	-33.35	391.04	9.36	-23.99
CC(C)(C)C1=CN=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377783	1	47	-1.0	-47.13	389.10	8.34	-38.79
O=C([O-])C(NCC1=NN(CC(F)(F)F)C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377784	0	39	-1.0	-63.13	362.22	6.89	-56.24
CN1C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=NC2=C1CCCC2	REAL300018377785	0	46	-1.0	-48.52	381.77	8.55	-39.97
CC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=N1	REAL300018377786	0	38	-1.0	-53.72	335.62	6.67	-47.05
CC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=N1	REAL300018377786	1	39	0.0	-30.61	336.01	7.68	-22.93
O=C([O-])C(NCC1=CC2=CC=CC=C2C=N1)C1=CC=CC=C1OC(F)(F)F	REAL300018377787	0	41	-1.0	-54.67	360.20	8.30	-46.37
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2C=N1)C1=CC=CC=C1OC(F)(F)F	REAL300018377787	1	42	0.0	-35.61	359.24	9.27	-26.34
COC1=NC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CC=C1C	REAL300018377788	0	42	-1.0	-50.93	365.11	5.46	-45.47
COC1=NC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=CC=C1C	REAL300018377788	1	43	0.0	-30.99	366.75	6.27	-24.72
O=C([O-])C(NCC1=CC=CC(C(F)F)=C1F)C1=CC=CC=C1OC(F)(F)F	REAL300018377789	0	39	-1.0	-53.04	357.67	8.81	-44.23
O=C([O-])C([NH2+]CC1=CC=CC(C(F)F)=C1F)C1=CC=CC=C1OC(F)(F)F	REAL300018377789	1	40	0.0	-38.27	352.44	9.92	-28.35
O=C([O-])C([NH2+]CC1=CC=CC2=C1COCC2)C1=CC=CC=C1OC(F)(F)F	REAL300018377790	0	45	0.0	-32.29	364.81	8.84	-23.45
O=C([O-])C(NCC1=CC=CC2=C1COCC2)C1=CC=CC=C1OC(F)(F)F	REAL300018377790	1	44	-1.0	-55.20	369.33	7.74	-47.46
O=C([O-])C(NCC1=CC2=C(CCCC2)O1)C1=CC=CC=C1OC(F)(F)F	REAL300018377791	0	43	-1.0	-54.58	363.75	8.71	-45.87
CCC(C)N1N=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377792	0	45	-1.0	-46.54	380.73	7.66	-38.88
CCC(C)N1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377792	1	46	0.0	-32.10	380.46	8.63	-23.47
O=C([O-])C([NH2+]CC1=CN(C2CCCCC2)N=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377793	0	50	0.0	-35.13	401.69	9.86	-25.27
O=C([O-])C(NCC1=CN(C2CCCCC2)N=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377793	1	49	-1.0	-51.45	404.61	8.86	-42.59
O=C([O-])C([NH2+]C1CC2CCCCC2C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377794	0	47	0.0	-34.57	361.87	10.20	-24.37
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=N1	REAL300018377795	0	43	0.0	-32.93	355.31	6.25	-26.68
COC1=CC(C)=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=N1	REAL300018377795	1	42	-1.0	-47.21	364.02	5.29	-41.92
O=C([O-])C(NCC1=NC2=CC=CC=C2S1)C1=CC=CC=C1OC(F)(F)F	REAL300018377796	0	38	-1.0	-50.22	351.08	7.28	-42.94
COC1=CC=CC(C2CC([NH2+]C(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)C2)=C1	REAL300018377797	0	48	0.0	-38.52	391.66	9.90	-28.62
CC1=NOC(C2CC([NH2+]C(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)C2)=N1	REAL300018377798	0	42	0.0	-42.83	348.66	6.20	-36.63
O=C([O-])C([NH2+]C1CC(C2CCOCC2)C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377799	0	48	0.0	-37.18	372.58	8.53	-28.65
CCCN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377800	0	43	0.0	-34.44	357.71	9.77	-24.67
CCCN1C=NC=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377800	1	42	-1.0	-46.28	356.58	8.73	-37.55
O=C([O-])C([NH2+]CC=CC1=CC=C2OCOC2=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377801	0	44	0.0	-39.16	375.21	8.79	-30.37
O=C([O-])C([NH2+]CC1=CC=C(CC2CCC2)C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377802	0	50	0.0	-32.06	409.21	12.36	-19.70
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C(C)=C1	REAL300018377803	0	50	0.0	-34.66	395.32	9.86	-24.80
CCC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=NN1CC	REAL300018377804	0	46	0.0	-31.95	378.87	8.81	-23.14
CCC1=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=NN1CC	REAL300018377804	1	45	-1.0	-48.46	378.73	7.81	-40.65
CC1=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C(C(F)(F)F)=CO1	REAL300018377805	0	39	-1.0	-46.39	358.43	7.90	-38.49
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C(C(F)(F)F)=CO1	REAL300018377805	1	40	0.0	-36.03	357.14	8.61	-27.42
CC(F)(F)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377806	0	43	0.0	-35.71	369.83	10.57	-25.14
CC(F)(F)C1=CC=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377806	1	42	-1.0	-55.13	372.71	9.32	-45.81
O=C([O-])C([NH2+]C1CC2CCCCCC2C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377807	0	50	0.0	-34.19	372.52	10.62	-23.57
CC1CCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC2=CC=CC=C21	REAL300018377808	0	50	0.0	-34.13	383.55	11.37	-22.76
O=C([O-])C([NH2+]CC1=CC=C2CCOCC2=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377809	0	45	0.0	-33.51	370.74	8.89	-24.62
O=C([O-])C(NCC1=CC=C2CCOCC2=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377809	1	44	-1.0	-52.67	371.58	8.14	-44.53
O=C([O-])C([NH2+]CC1=CC(C2=CC=NC=C2)=NN1)C1=CC=CC=C1OC(F)(F)F	REAL300018377810	0	43	0.0	-39.53	374.11	7.06	-32.47
O=C([O-])C(NCC1=CC(C2=CC=NC=C2)=NN1)C1=CC=CC=C1OC(F)(F)F	REAL300018377810	1	42	-1.0	-50.26	374.19	5.97	-44.29
O=C([O-])C([NH2+]CC=CC1=CC=NC=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377811	0	40	0.0	-37.83	344.17	8.37	-29.46
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)N=C1	REAL300018377812	0	41	-1.0	-52.75	357.46	7.40	-45.35
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)N=C1	REAL300018377812	1	42	0.0	-30.36	357.39	8.47	-21.89
O=C([O-])C([NH2+]CC1=CC2=CN=CC=C2C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377813	0	42	0.0	-36.27	358.06	9.28	-26.99
CC1=CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)=C2O1	REAL300018377814	0	43	0.0	-36.24	365.85	10.20	-26.04
CC1=NN(C2CCCC2)C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377815	0	49	-1.0	-45.73	407.14	8.96	-36.77
CC1=NN(C2CCCC2)C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300018377815	1	50	0.0	-34.50	407.59	9.96	-24.54
O=C([O-])C(NCC1=CC=NN1CC(F)F)C1=CC=CC=C1OC(F)(F)F	REAL300018377816	0	39	-1.0	-46.57	348.83	7.45	-39.12
O=C([O-])C([NH2+]CC1=CC=NN1CC(F)F)C1=CC=CC=C1OC(F)(F)F	REAL300018377816	1	40	0.0	-35.89	353.53	7.60	-28.29
O=C([O-])C([NH2+]CC1=CC2=C[NH+]=CC=C2N1)C1=CC=CC=C1OC(F)(F)F	REAL300018377817	0	41	1.0	-71.38	349.48	7.54	-63.84
O=C([O-])C(NCC1=CC2=C[NH+]=CC=C2N1)C1=CC=CC=C1OC(F)(F)F	REAL300018377817	1	40	0.0	-60.77	349.47	6.55	-54.22
O=C([O-])C(NCC1=NN(C2CCC2)C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377818	0	43	-1.0	-51.81	367.59	7.58	-44.23
O=C([O-])C(NCC1=NN(CC(F)F)C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377819	0	39	-1.0	-57.63	356.87	6.76	-50.87
O=C([O-])C(NCC1=NN(C2CC2(F)F)C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377820	0	40	-1.0	-63.82	365.38	7.33	-56.49
CC1=CN(C)C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=N1	REAL300018377821	0	39	-1.0	-54.66	340.99	6.86	-47.80
O=C([O-])C([NH2+]C1CC2CCCC(C2)C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377822	0	47	0.0	-35.37	351.59	9.60	-25.77
O=C([O-])C(NCC1=NN(C2CCCC2)C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377823	0	46	-1.0	-54.42	384.84	8.23	-46.19
O=C([O-])C([NH2+]CC1=C2OC=CC2=C(F)C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377824	0	40	0.0	-38.50	353.19	9.28	-29.22
O=C([O-])C(NCC1=C2OC=CC2=C(F)C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377824	1	39	-1.0	-51.86	353.12	8.29	-43.57
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC(Cl)=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377825	0	40	0.0	-31.92	363.71	9.69	-22.23
O=C([O-])C(NCC1=C2OC=CC2=CC(Cl)=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377825	1	39	-1.0	-50.57	361.79	8.97	-41.60
O=C([O-])C([NH2+]CC=CC1=CC=CC=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377826	0	41	0.0	-34.99	350.68	10.15	-24.84
CN1N=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1C1=CC=CO1	REAL300018377827	0	43	-1.0	-54.68	381.04	7.16	-47.52
CC1=NN(C2CCC2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377828	0	47	0.0	-32.43	385.83	9.21	-23.22
CC1=NN(C2CCC2)C=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377828	1	46	-1.0	-49.02	385.01	8.46	-40.56
COC1=CC=CC=C1C=CC[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377829	0	45	0.0	-34.90	377.52	9.49	-25.41
CN1N=C(C2=CC=CO2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377830	0	44	0.0	-35.03	382.94	8.13	-26.90
CN1N=C(C2=CC=CO2)C=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377830	1	43	-1.0	-54.39	381.07	7.33	-47.06
CC(C)(C)N1CCCC([NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300018377831	0	51	0.0	-30.84	381.48	7.21	-23.63
CC(C)(C)[N@@H+]1CCCC(NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300018377831	1	51	0.0	-53.03	385.98	8.57	-44.46
CC(C)(C)[N@H+]1CCCC(NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300018377831	1	51	0.0	-55.11	378.13	9.00	-46.11
O=C([O-])C([NH2+]CC1=CC=C(CF)C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377832	0	40	0.0	-34.58	346.08	9.66	-24.92
O=C([O-])C(NCC1=CC=C(CF)C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377832	1	39	-1.0	-48.40	347.04	8.70	-39.70
O=C([O-])C([NH2+]CC1=CC=C2SC=CC2=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377833	0	40	0.0	-33.74	353.97	10.18	-23.56
O=C([O-])C(NCC1=CC=C2SC=CC2=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377833	1	39	-1.0	-47.74	356.34	9.21	-38.53
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377834	0	43	0.0	-35.45	352.85	7.83	-27.62
O=C([O-])C([NH2+]C1CC2CC=CCC2C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377835	0	45	0.0	-33.66	351.23	9.99	-23.67
C=CCN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=N1	REAL300018377836	0	41	0.0	-34.48	356.79	8.07	-26.41
C=CCN1C=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=N1	REAL300018377836	1	40	-1.0	-47.35	356.21	7.10	-40.25
O=C([O-])C([NH2+]CC1=CC2=NNC=C2C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377837	0	40	0.0	-36.00	344.34	7.54	-28.46
O=C([O-])C(NCC1=CC2=NNC=C2C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377837	1	39	-1.0	-54.67	345.66	6.54	-48.13
CCC(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=C1	REAL300018377838	0	49	0.0	-31.52	395.71	11.40	-20.12
O=C([O-])C([NH2+]C1CCC2(C1)CCOCC2)C1=CC=CC=C1OC(F)(F)F	REAL300018377839	0	48	0.0	-37.10	369.76	8.07	-29.03
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCCC2)C1=CC=CC=C1OC(F)(F)F	REAL300018377840	0	47	0.0	-31.19	374.98	11.23	-19.96
O=C([O-])C([NH2+]CC1=CC=C(N2C=CN=N2)C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377841	0	43	0.0	-40.47	370.47	8.75	-31.72
O=C([O-])C(NCC1=CC=C(N2C=CN=N2)C=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377841	1	42	-1.0	-51.84	370.32	7.75	-44.09
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C=CC2=CC=CC=C21	REAL300018377842	0	46	0.0	-32.81	376.60	11.60	-21.21
COC1=C2C=CNC2=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377843	0	45	0.0	-33.36	378.52	8.51	-24.85
COC1=C2C=CNC2=CC=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377843	1	44	-1.0	-56.72	380.54	7.29	-49.43
CCCN1N=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1C	REAL300018377844	0	46	0.0	-35.74	381.00	8.73	-27.01
CCCN1N=CC(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1C	REAL300018377844	1	45	-1.0	-47.90	383.23	7.73	-40.17
O=C([O-])C([NH2+]C1CCC1CC1=CC=CC=C1)C1=CC=CC=C1OC(F)(F)F	REAL300018377845	0	47	0.0	-35.23	388.93	11.52	-23.71
CCCN1N=C(C)C=C1CNC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377846	0	45	-1.0	-51.30	380.73	7.66	-43.64
CCCN1N=C(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300018377846	1	46	0.0	-34.02	382.68	8.85	-25.17
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)O1	REAL300018377847	0	44	-1.0	-48.55	378.24	5.37	-43.18
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018377848	0	45	0.0	-94.77	361.48	6.49	-88.28
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)CC1	REAL300018377849	0	52	0.0	-79.28	417.64	9.00	-70.28
CC1=C(C(=O)[O-])C=C(C[NH2+]CC2CCC(S(C)(=O)=O)CC2)O1	REAL300018377850	0	45	0.0	-78.91	355.51	5.21	-73.70
CS(=O)(=O)C1CCC(C[NH2+]CC2=C(C(=O)[O-])OC=C2)CC1	REAL300018377851	0	42	0.0	-54.16	332.19	4.50	-49.66
CS(=O)(=O)C1CCC(C[NH2+]C2CCN(CC(=O)[O-])CC2)CC1	REAL300018377852	0	50	0.0	-77.94	366.89	3.45	-74.49
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC(C(=O)[O-])=CO2)CC1	REAL300018377853	0	42	0.0	-82.89	344.55	4.74	-78.15
CS(=O)(=O)C1CCC(C[NH2+]C2CCC(C(=O)[O-])CC2)CC1	REAL300018377854	0	48	0.0	-69.79	345.88	5.78	-64.01
CS(=O)(=O)C1CCC(C[NH2+]CC2=CN(CC(=O)[O-])N=N2)CC1	REAL300018377855	0	44	0.0	-79.38	351.21	3.07	-76.31
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC=C(C(=O)[O-])O2)CC1	REAL300018377856	0	42	0.0	-85.20	344.29	4.99	-80.21
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC=C(C(=O)[O-])O2)CC1	REAL300018377857	0	42	0.0	-85.20	344.29	4.99	-80.21
CC(C)(CC[NH2+]CC1CCC(S(C)(=O)=O)CC1)C(=O)[O-]	REAL300018377858	0	47	0.0	-72.76	349.99	5.01	-67.75
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)CC1	REAL300018377859	0	52	0.0	-97.98	421.42	8.34	-89.64
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)CC1	REAL300018377860	0	52	0.0	-97.98	421.42	8.34	-89.64
CS(=O)(=O)C1CCC(C[NH2+]C2CCC(C(=O)[O-])CC2)CC1	REAL300018377861	0	48	0.0	-69.79	345.88	5.78	-64.01
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300018377862	0	45	0.0	-84.28	361.48	6.48	-77.80
CS(=O)(=O)C1CCC(C[NH2+]CC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])CC1	REAL300018377863	0	52	0.0	-69.30	416.27	7.72	-61.58
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC(C(=O)[O-])=NN2)CC1	REAL300018377864	0	42	0.0	-88.24	335.87	2.68	-85.56
CC1=CC(C[NH2+]CC2CCC(S(C)(=O)=O)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300018377865	0	55	0.0	-96.84	436.63	8.31	-88.53
CS(=O)(=O)C1CCC(C[NH2+]C2CC[NH+](CCCC(=O)[O-])CC2)CC1	REAL300018377866	0	57	1.0	-128.20	411.70	6.97	-121.23
CS(=O)(=O)C1CCC(C[NH2+]C2CCN(CCCC(=O)[O-])CC2)CC1	REAL300018377866	1	56	0.0	-83.02	408.62	4.62	-78.40
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+]CC1CCC(S(C)(=O)=O)CC1	REAL300018377867	0	54	0.0	-86.28	424.77	6.18	-80.10
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300018377868	0	49	0.0	-92.69	392.53	6.76	-85.93
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300018377869	0	49	0.0	-92.69	392.53	6.76	-85.93
CS(=O)(=O)C1CCC(C[NH2+]CC2=CSC(C(=O)[O-])=C2)CC1	REAL300018377870	0	42	0.0	-83.01	352.02	5.55	-77.46
CS(=O)(=O)C1CCC(C[NH2+]C2CCC(CC(=O)[O-])CC2)CC1	REAL300018377871	0	51	0.0	-80.00	370.72	6.22	-73.78
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC(C(=O)[O-])=NO2)CC1	REAL300018377872	0	41	0.0	-89.94	338.70	4.04	-85.90
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC=CC(C(=O)[O-])=N2)CC1	REAL300018377873	0	44	0.0	-79.72	350.30	4.41	-75.31
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC(C(=O)[O-])=NO2)CC1	REAL300018377874	0	41	0.0	-89.94	338.70	4.04	-85.90
CC([NH2+]CC1CCC(S(C)(=O)=O)CC1)C1CC1C(=O)[O-]	REAL300018377875	0	45	0.0	-71.69	338.43	5.15	-66.54
CS(=O)(=O)C1CCC(C[NH2+]C2CC(CC(=O)[O-])C2)CC1	REAL300018377876	0	45	0.0	-76.64	341.35	5.18	-71.46
CC(OC1=CC=C(C[NH2+]CC2CCC(S(C)(=O)=O)CC2)C=C1)C(=O)[O-]	REAL300018377877	0	52	0.0	-93.87	410.42	7.37	-86.50
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CC2CCC(S(C)(=O)=O)CC2)C=C1	REAL300018377878	0	52	0.0	-88.57	420.05	6.49	-82.08
CC1CC([NH2+]CC2CCC(S(C)(=O)=O)CC2)CCC1C(=O)[O-]	REAL300018377879	0	51	0.0	-71.46	369.84	6.52	-64.94
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300018377880	0	46	0.0	-96.80	378.78	4.58	-92.22
CS(=O)(=O)C1CCC(C[NH2+]C2CCCC(C(F)(F)C(=O)[O-])C2)CC1	REAL300018377881	0	51	0.0	-72.47	381.00	6.77	-65.70
CS(=O)(=O)C1CCC(C[NH2+]C2CCC(C(F)(F)C(=O)[O-])C2)CC1	REAL300018377882	0	48	0.0	-79.32	371.90	6.11	-73.21
CC1=C(C[NH2+]CC2CCC(S(C)(=O)=O)CC2)C=C(C(=O)[O-])O1	REAL300018377883	0	45	0.0	-88.96	363.27	5.65	-83.31
CC1=C(C(=O)[O-])OC(C[NH2+]CC2CCC(S(C)(=O)=O)CC2)=C1	REAL300018377884	0	45	0.0	-80.41	355.23	5.33	-75.08
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC=C(C(=O)[O-])C(Cl)=C2)CC1	REAL300018377885	0	45	0.0	-93.82	374.00	6.87	-86.95
CC(CC(C)(C)CC(=O)[O-])[NH2+]CC1CCC(S(C)(=O)=O)CC1	REAL300018377886	0	53	0.0	-68.49	372.70	6.52	-61.97
CC1C(CC(=O)[O-])CCC1[NH2+]CC1CCC(S(C)(=O)=O)CC1	REAL300018377887	0	51	0.0	-77.32	375.03	6.30	-71.02
CC1(C(=O)[O-])CC([NH2+]CC2CCC(S(C)(=O)=O)CC2)C1	REAL300018377888	0	45	0.0	-71.18	348.32	5.23	-65.95
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)CC1	REAL300018377889	0	48	0.0	-90.74	389.90	7.54	-83.20
CN1C=C(C[NH2+]CC2CCC(S(C)(=O)=O)CC2)C(C(=O)[O-])=N1	REAL300018377890	0	45	0.0	-62.82	361.42	4.32	-58.50
CCC1=C(C(=O)[O-])C=C(C[NH2+]CC2CCC(S(C)(=O)=O)CC2)O1	REAL300018377891	0	48	0.0	-79.36	376.99	5.99	-73.37
CS(=O)(=O)C1CCC(C[NH2+]C2CCCC(CCCC(=O)[O-])C2)CC1	REAL300018377892	0	57	0.0	-87.04	421.59	8.02	-79.02
CC(CCCC(C)(C)C(=O)[O-])[NH2+]CC1CCC(S(C)(=O)=O)CC1	REAL300018377893	0	56	0.0	-81.85	406.94	7.16	-74.69
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC=C(C(=O)[O-])C=N2)CC1	REAL300018377894	0	44	0.0	-85.97	356.62	4.66	-81.31
CS(=O)(=O)C1CCC(C[NH2+]C2CC(C(=O)[O-])(C3=CC=CC=C3)C2)CC1	REAL300018377895	0	52	0.0	-71.01	391.15	7.61	-63.40
CN1N=C(C(=O)[O-])C=C1C[NH2+]CC1CCC(S(C)(=O)=O)CC1	REAL300018377896	0	45	0.0	-92.17	356.31	3.90	-88.27
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC=C(CCC(=O)[O-])O2)CC1	REAL300018377897	0	48	0.0	-80.89	379.26	6.12	-74.77
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC=C(F)C(C(=O)[O-])=C2)CC1	REAL300018377898	0	45	0.0	-88.12	359.01	6.26	-81.86
CS(=O)(=O)C1CCC(C[NH2+]C2CC(CCC(=O)[O-])C2)CC1	REAL300018377899	0	48	0.0	-81.24	370.40	6.31	-74.93
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC3=C(S2)SC(C(=O)[O-])=C3)CC1	REAL300018377900	0	45	0.0	-95.79	389.72	7.18	-88.61
CS(=O)(=O)C1CCC(C[NH2+]CC2=CN3N=CC(C(=O)[O-])=C3N=C2)CC1	REAL300018377901	0	47	0.0	-113.61	384.28	5.44	-108.17
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300018377902	0	44	0.0	-97.69	357.19	4.69	-93.00
CS(=O)(=O)C1CCC(C[NH2+]CC2=C(F)C=C(C(=O)[O-])C=C2F)CC1	REAL300018377903	0	45	0.0	-78.31	372.05	6.53	-71.78
CS(=O)(=O)C1CCC(C[NH2+]CC2=CN=C3C=CC(C(=O)[O-])=CN23)CC1	REAL300018377904	0	48	0.0	-79.08	388.33	6.91	-72.17
CC1=CC(C(=O)[O-])=NC=C1C[NH2+]CC1CCC(S(C)(=O)=O)CC1	REAL300018377905	0	47	0.0	-93.12	365.39	5.06	-88.06
CS(=O)(=O)C1CCC(C[NH2+]C[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300018377906	0	48	0.0	-83.11	357.48	5.90	-77.21
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC=CN3C(C(=O)[O-])=CN=C23)CC1	REAL300018377907	0	48	0.0	-96.26	387.16	6.20	-90.06
CS(=O)(=O)C1CCC(C[NH2+]CC2=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C2)CC1	REAL300018377908	0	52	0.0	-84.25	408.40	6.08	-78.17
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)CC1	REAL300018377909	0	52	0.0	-90.93	402.28	6.13	-84.80
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)CC1	REAL300018377910	0	48	0.0	-86.26	400.18	7.46	-78.80
CS(=O)(=O)C1CCC(C[NH2+]CC2=CC(C(=O)[O-])=CC=C2O)CC1	REAL300018377911	0	46	0.0	-82.31	369.06	3.88	-78.43
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=C(C(=O)[O-])C=C1	REAL300018377912	0	39	0.0	-90.93	344.89	8.27	-82.66
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1	REAL300018377913	0	46	0.0	-77.57	401.91	10.81	-66.76
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC(C(=O)[O-])=C(C)O1	REAL300018377914	0	39	0.0	-78.37	346.81	7.27	-71.10
CC1=CC(C(F)(F)F)=NN1CCNCC1=CC(C(=O)[O-])=C(C)O1	REAL300018377914	1	38	-1.0	-53.88	342.78	5.88	-48.00
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=C(C(=O)[O-])OC=C1	REAL300018377915	0	36	0.0	-57.56	322.61	6.53	-51.03
CC1=CC(C(F)(F)F)=NN1CC[NH2+]C1CCN(CC(=O)[O-])CC1	REAL300018377916	0	44	0.0	-76.58	357.31	5.50	-71.08
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC(C(=O)[O-])=CO1	REAL300018377917	0	36	0.0	-80.33	327.95	6.51	-73.82
CC1=CC(C(F)(F)F)=NN1CCNCC1=CC(C(=O)[O-])=CO1	REAL300018377917	1	35	-1.0	-51.02	325.66	5.19	-45.83
CC1=CC(C(F)(F)F)=NN1CC[NH2+]C1CCC(C(=O)[O-])CC1	REAL300018377918	0	42	0.0	-81.98	344.08	7.64	-74.34
CC1=CC(C(F)(F)F)=NN1CCNCC1=CN(CC(=O)[O-])N=N1	REAL300018377919	0	37	-1.0	-50.39	338.46	3.73	-46.66
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CN(CC(=O)[O-])N=N1	REAL300018377919	1	38	0.0	-77.40	341.63	5.10	-72.30
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018377920	0	36	0.0	-82.17	328.56	6.79	-75.38
CC1=CC(C(F)(F)F)=NN1CCNCC1=CC=C(C(=O)[O-])O1	REAL300018377920	1	35	-1.0	-55.58	325.40	5.44	-50.14
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018377921	0	36	0.0	-82.17	328.56	6.79	-75.38
CC1=CC(C(F)(F)F)=NN1CCNCC1=CC=C(C(=O)[O-])O1	REAL300018377921	1	35	-1.0	-55.58	325.40	5.44	-50.14
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CCC(C)(C)C(=O)[O-]	REAL300018377922	0	41	0.0	-72.64	339.84	7.04	-65.60
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018377923	0	46	0.0	-91.67	404.82	10.12	-81.55
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018377924	0	46	0.0	-91.67	404.82	10.12	-81.55
CC1=CC(C(F)(F)F)=NN1CC[NH2+]C1CCC(C(=O)[O-])CC1	REAL300018377925	0	42	0.0	-81.98	344.08	7.64	-74.34
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=CC(C(=O)[O-])=C1	REAL300018377926	0	39	0.0	-84.89	344.89	8.26	-76.63
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CN(C2=CC=CC=C2)N=C1C(=O)[O-]	REAL300018377927	0	46	0.0	-56.20	399.68	9.50	-46.70
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC(C(=O)[O-])=NN1	REAL300018377928	0	36	0.0	-87.76	327.16	4.74	-83.02
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300018377929	0	49	0.0	-93.20	420.91	10.12	-83.08
CC1=CC(C(F)(F)F)=NN1CC[NH2+]C1CC[NH+](CCCC(=O)[O-])CC1	REAL300018377930	0	51	1.0	-128.76	402.14	9.01	-119.75
CC1=CC(C(F)(F)F)=NN1CC[NH2+]C1CCN(CCCC(=O)[O-])CC1	REAL300018377930	1	50	0.0	-83.73	399.04	6.66	-77.07
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=C(C)N(CCC(=O)[O-])N=C1C	REAL300018377931	0	48	0.0	-82.90	408.18	7.97	-74.93
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=C(OCC(=O)[O-])C=C1	REAL300018377932	0	43	0.0	-88.73	375.94	8.55	-80.18
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=C(OCC(=O)[O-])C=C1	REAL300018377933	0	43	0.0	-88.73	375.94	8.55	-80.18
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CSC(C(=O)[O-])=C1	REAL300018377934	0	36	0.0	-78.83	336.29	7.35	-71.48
CC1=CC(C(F)(F)F)=NN1CC[NH2+]C1CCC(CC(=O)[O-])CC1	REAL300018377935	0	45	0.0	-81.32	361.14	8.26	-73.06
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC(C(=O)[O-])=NO1	REAL300018377936	0	35	0.0	-86.60	322.10	5.81	-80.79
CC1=CC(C(F)(F)F)=NN1CCNCC1=CC(C(=O)[O-])=NO1	REAL300018377936	1	34	-1.0	-52.85	319.81	4.48	-48.37
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=CC(C(=O)[O-])=N1	REAL300018377937	0	38	0.0	-82.95	341.59	6.47	-76.48
CC1=CC(C(F)(F)F)=NN1CCNCC1=CC=CC(C(=O)[O-])=N1	REAL300018377937	1	37	-1.0	-61.93	338.43	5.11	-56.82
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC(C(=O)[O-])=NO1	REAL300018377938	0	35	0.0	-86.60	322.10	5.81	-80.79
CC1=CC(C(F)(F)F)=NN1CCNCC1=CC(C(=O)[O-])=NO1	REAL300018377938	1	34	-1.0	-52.85	319.81	4.48	-48.37
CC1=CC(C(F)(F)F)=NN1CC[NH2+]C(C)C1CC1C(=O)[O-]	REAL300018377939	0	39	0.0	-72.15	334.33	7.33	-64.82
CC1=CC(C(F)(F)F)=NN1CC[NH2+]C1CC(CC(=O)[O-])C1	REAL300018377940	0	39	0.0	-76.95	331.78	7.23	-69.72
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=C(OC(C)C(=O)[O-])C=C1	REAL300018377941	0	46	0.0	-90.12	393.82	9.14	-80.98
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CCN2N=C(C(F)(F)F)C=C2C)C=C1	REAL300018377942	0	46	0.0	-91.00	403.46	8.26	-82.74
CC1=CC(C(F)(F)F)=NN1CC[NH2+]C1CCC(C(=O)[O-])C(C)C1	REAL300018377943	0	45	0.0	-74.28	353.25	8.31	-65.97
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=C(C=CC(=O)[O-])O1	REAL300018377944	0	40	0.0	-93.76	363.06	6.38	-87.38
CC1=CC(C(F)(F)F)=NN1CCNCC1=CC=C(C=CC(=O)[O-])O1	REAL300018377944	1	39	-1.0	-60.60	359.90	5.04	-55.56
CC1=CC(C(F)(F)F)=NN1CC[NH2+]C1CCCC(C(F)(F)C(=O)[O-])C1	REAL300018377945	0	45	0.0	-76.24	370.86	8.35	-67.89
CC1=CC(C(F)(F)F)=NN1CC[NH2+]C1CCC(C(F)(F)C(=O)[O-])C1	REAL300018377946	0	42	0.0	-75.01	357.69	7.95	-67.06
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=C(C)OC(C(=O)[O-])=C1	REAL300018377947	0	39	0.0	-86.05	347.55	7.45	-78.60
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC(C)=C(C(=O)[O-])O1	REAL300018377948	0	39	0.0	-78.38	345.67	7.36	-71.02
CC1=CC(C(F)(F)F)=NN1CCNCC1=CC(C)=C(C(=O)[O-])O1	REAL300018377948	1	38	-1.0	-50.71	342.50	6.00	-44.71
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300018377949	0	39	0.0	-90.45	357.40	8.66	-81.79
CC1=CC(C(F)(F)F)=NN1CC[NH2+]C(C)CC(C)(C)CC(=O)[O-]	REAL300018377950	0	47	0.0	-65.99	363.99	8.58	-57.41
CC1=CC(C(F)(F)F)=NN1CC[NH2+]C1CCC(CC(=O)[O-])C1C	REAL300018377951	0	45	0.0	-77.96	355.55	8.52	-69.44
CC1=CC(C(F)(F)F)=NN1CC[NH2+]C1CC(C)(C(=O)[O-])C1	REAL300018377952	0	39	0.0	-71.53	331.75	7.01	-64.52
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=C(C(=O)[O-])C=C1C(F)(F)F	REAL300018377953	0	42	0.0	-87.47	373.32	9.32	-78.15
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CN(C)N=C1C(=O)[O-]	REAL300018377954	0	39	0.0	-66.53	344.83	6.10	-60.43
CCC1=C(C(=O)[O-])C=C(C[NH2+]CCN2N=C(C(F)(F)F)C=C2C)O1	REAL300018377955	0	42	0.0	-80.50	367.42	8.02	-72.48
CCC1=C(C(=O)[O-])C=C(CNCCN2N=C(C(F)(F)F)C=C2C)O1	REAL300018377955	1	41	-1.0	-52.66	364.26	6.66	-46.00
CC1=CC(C(F)(F)F)=NN1CC[NH2+]C1CCCC(CCCC(=O)[O-])C1	REAL300018377956	0	51	0.0	-84.67	405.00	9.81	-74.86
CC1=CC(C(F)(F)F)=NN1CC[NH2+]C(C)CCCC(C)(C)C(=O)[O-]	REAL300018377957	0	50	0.0	-81.81	397.66	9.23	-72.58
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=C(C(=O)[O-])C=N1	REAL300018377958	0	38	0.0	-82.68	340.89	6.47	-76.21
CC1=CC(C(F)(F)F)=NN1CCNCC1=CC=C(C(=O)[O-])C=N1	REAL300018377958	1	37	-1.0	-48.97	336.86	5.07	-43.90
CC1=CC(C(F)(F)F)=NN1CC[NH2+]C1CC(C(=O)[O-])(C2=CC=CC=C2)C1	REAL300018377959	0	46	0.0	-67.60	381.59	9.66	-57.94
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC(C(=O)[O-])=NN1C	REAL300018377960	0	39	0.0	-94.47	346.74	5.93	-88.54
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=C(CCC(=O)[O-])O1	REAL300018377961	0	42	0.0	-82.26	370.55	8.18	-74.08
CC1=CC(C(F)(F)F)=NN1CCNCC1=CC=C(CCC(=O)[O-])O1	REAL300018377961	1	41	-1.0	-51.16	367.39	6.82	-44.34
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=C(F)C(C(=O)[O-])=C1	REAL300018377962	0	39	0.0	-85.79	349.43	8.29	-77.50
CC1=CC(C(F)(F)F)=NN1CC[NH2+]C1CC(CCC(=O)[O-])C1	REAL300018377963	0	42	0.0	-80.86	353.80	8.11	-72.75
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC2=C(S1)SC(C(=O)[O-])=C2	REAL300018377964	0	39	0.0	-91.96	373.99	8.99	-82.97
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CN2N=CC(C(=O)[O-])=C2N=C1	REAL300018377965	0	41	0.0	-108.76	367.69	7.22	-101.54
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=C(C(=O)[O-])N=C1	REAL300018377966	0	38	0.0	-94.13	341.46	6.50	-87.63
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=C(F)C=C(C(=O)[O-])C=C1F	REAL300018377967	0	39	0.0	-74.46	355.46	8.31	-66.15
CC1=CC(C(F)(F)F)=NN1CCNCC1=C(F)C=C(C(=O)[O-])C=C1F	REAL300018377967	1	38	-1.0	-44.24	352.30	6.96	-37.28
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CN=C2C=CC(C(=O)[O-])=CN12	REAL300018377968	0	42	0.0	-69.88	371.74	8.69	-61.19
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CN=C(C(=O)[O-])C=C1C	REAL300018377969	0	41	0.0	-93.65	356.57	7.04	-86.61
CC1=CC(C(F)(F)F)=NN1CC[NH2+]C[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300018377970	0	42	0.0	-82.88	349.26	7.91	-74.97
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=CN2C(C(=O)[O-])=CN=C12	REAL300018377971	0	42	0.0	-86.84	370.57	7.98	-78.86
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=NN([C@H]2C[C@H](C(=O)[O-])C2)C=C1	REAL300018377972	0	46	0.0	-81.02	392.62	7.88	-73.14
CC1=CC(C(F)(F)F)=NN1CCNCC1=NN([C@H]2C[C@H](C(=O)[O-])C2)C=C1	REAL300018377972	1	45	-1.0	-47.73	388.24	6.49	-41.24
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1	REAL300018377973	0	46	0.0	-93.26	393.33	8.19	-85.07
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018377974	0	42	0.0	-79.31	383.59	9.24	-70.07
CC1=CC(C(F)(F)F)=NN1CC[NH2+]CC1=CC(C(=O)[O-])=CC=C1O	REAL300018377975	0	40	0.0	-82.49	352.47	5.66	-76.83
CC(C)(C(=O)[O-])C([NH2+]CC1=CC(Cl)=CC2=C1OCC2)C1=CC=CC=C1	REAL300018377976	0	47	0.0	-46.27	371.67	10.74	-35.53
CC(C[NH2+]C(C1=CC=CC=C1)C(C)(C)C(=O)[O-])CC1=CC=CC=C1	REAL300018377977	0	51	0.0	-51.43	379.63	12.62	-38.81
CC(C)(C(=O)[O-])C([NH2+]CC1=CN(CC2=CC=CN=C2)N=N1)C1=CC=CC=C1	REAL300018377978	0	50	0.0	-38.86	395.44	9.01	-29.85
CC(C)(C(=O)[O-])C(NCC1=CN(CC2=CC=CN=C2)N=N1)C1=CC=CC=C1	REAL300018377978	1	49	-1.0	-54.82	394.14	8.12	-46.70
CCC1CCCC(C[NH2+]C(C2=CC=CC=C2)C(C)(C)C(=O)[O-])C1	REAL300018377979	0	54	0.0	-31.98	373.68	11.80	-20.18
CC1CCCCC1C[NH2+]C(C1=CC=CC=C1)C(C)(C)C(=O)[O-]	REAL300018377980	0	51	0.0	-48.20	348.58	10.89	-37.31
CC(C)C1=CN=C(C[NH2+]C(C2=CC=CC=C2)C(C)(C)C(=O)[O-])S1	REAL300018377981	0	47	0.0	-32.90	368.67	9.76	-23.14
CC(C)C1=CN=C(CNC(C2=CC=CC=C2)C(C)(C)C(=O)[O-])S1	REAL300018377981	1	46	-1.0	-44.59	370.43	9.02	-35.57
CC(C)(C(=O)[O-])C([NH2+]CC1=CC=C(OCC(F)(F)F)C(F)=C1)C1=CC=CC=C1	REAL300018377982	0	49	0.0	-59.12	395.89	11.11	-48.01
CC(C)(C(=O)[O-])C([NH2+]CC=CC1=CC=C(F)C=C1F)C1=CC=CC=C1	REAL300018377983	0	46	0.0	-56.82	358.93	11.65	-45.17
CC(C)(C(=O)[O-])C([NH2+]CC1CC2CCC1C2)C1=CC=CC=C1	REAL300018377984	0	49	0.0	-31.76	344.96	11.15	-20.61
CC(C)(C(=O)[O-])C([NH2+]CC1=C(Br)C=CS1)C1=CC=CC=C1	REAL300018377985	0	39	0.0	-28.11	330.13	10.14	-17.97
CC(C)C1=CC=C(CC[NH2+]C(C2=CC=CC=C2)C(C)(C)C(=O)[O-])C=C1	REAL300018377986	0	54	0.0	-54.01	400.05	13.01	-41.00
CC1=CN2C=C(C[NH2+]C(C3=CC=CC=C3)C(C)(C)C(=O)[O-])N=C2C=C1	REAL300018377987	0	48	0.0	-48.44	367.21	11.53	-36.91
CC1=CN2C=C(CNC(C3=CC=CC=C3)C(C)(C)C(=O)[O-])N=C2C=C1	REAL300018377987	1	47	-1.0	-50.92	370.13	10.86	-40.06
CC(C)(C(=O)[O-])C([NH2+]CC1=CC=C2OC=CC2=C1)C1=CC=CC=C1	REAL300018377988	0	45	0.0	-37.00	348.05	10.80	-26.20
CN(C)CC1=CN=C(C[NH2+]C(C2=CC=CC=C2)C(C)(C)C(=O)[O-])S1	REAL300018377989	0	49	0.0	-35.11	384.20	7.13	-27.98
COCC1=CC(CNC(C2=CC=CC=C2)C(C)(C)C(=O)[O-])=NO1	REAL300018377990	0	44	-1.0	-49.20	345.22	6.33	-42.87
COCC1=CC(C[NH2+]C(C2=CC=CC=C2)C(C)(C)C(=O)[O-])=NO1	REAL300018377990	1	45	0.0	-33.40	352.92	7.64	-25.76
CC(C)(C(=O)[O-])C([NH2+]CCC1=CC=C(Cl)C=C1)C1=CC=CC=C1	REAL300018377991	0	45	0.0	-57.61	354.21	11.55	-46.06
CC1=C(C[NH2+]C(C2=CC=CC=C2)C(C)(C)C(=O)[O-])N(C)N=C1	REAL300018377992	0	45	0.0	-50.99	337.91	8.43	-42.56
CC(C)N1C=C(C[NH2+]C(C2=CC=CC=C2)C(C)(C)C(=O)[O-])N=N1	REAL300018377993	0	47	0.0	-34.71	359.50	8.32	-26.39
CC(C)N1C=C(CNC(C2=CC=CC=C2)C(C)(C)C(=O)[O-])N=N1	REAL300018377993	1	46	-1.0	-47.44	361.70	7.49	-39.95
CN(C)CC1=CC(CNC(C2=CC=CC=C2)C(C)(C)C(=O)[O-])=NO1	REAL300018377994	0	48	-1.0	-45.77	377.82	6.62	-39.15
CC1=CC=CC=C1N1C=C(CNC(C2=CC=CC=C2)C(C)(C)C(=O)[O-])N=N1	REAL300018377995	0	50	-1.0	-50.16	388.12	9.97	-40.19
CC1=CC=CC=C1N1C=C(C[NH2+]C(C2=CC=CC=C2)C(C)(C)C(=O)[O-])N=N1	REAL300018377995	1	51	0.0	-33.01	383.21	10.69	-22.32
COCCOCC1=CC=C(C[NH2+]C(C2=CC=CC=C2)C(C)(C)C(=O)[O-])C=C1	REAL300018377996	0	56	0.0	-35.59	430.32	10.47	-25.12
CC(C)(C(=O)[O-])C([NH2+]CC1=CC=C(C2CCCC2)C=C1)C1=CC=CC=C1	REAL300018377997	0	55	0.0	-31.53	403.33	13.70	-17.83
COC1=CC=C(F)C=C1C[NH2+]C(C1=CC=CC=C1)C(C)(C)C(=O)[O-]	REAL300018377998	0	46	0.0	-47.28	353.72	9.80	-37.48
CC(C)(C(=O)[O-])C([NH2+]CC1=CN(CC(F)F)N=C1)C1=CC=CC=C1	REAL300018377999	0	45	0.0	-54.53	360.07	9.52	-45.01
CC(C)(C(=O)[O-])C([NH2+]CC1=CC=C(C2CCC2)C=C1)C1=CC=CC=C1	REAL300018378000	0	52	0.0	-47.65	384.62	12.96	-34.69
CSC1=CC=C(NCC2=CC=C(C)C(F)=C2)C=C1C(=O)[O-]	REAL300018402515	0	36	-1.0	-53.45	315.91	9.23	-44.22
CSC1=CC=C(NCC2=CC(Cl)=CC=C2[N+](=O)[O-])C=C1C(=O)[O-]	REAL300018402517	0	35	-1.0	-57.37	327.64	9.72	-47.65
CSC1=CC=C(NC2CC(C)(C)CC(C)(C)C2)C=C1C(=O)[O-]	REAL300018402518	0	48	-1.0	-51.16	361.75	10.03	-41.13
CSC1=CC=C(NC2CCC3=CC(Br)=CC=C3C2)C=C1C(=O)[O-]	REAL300018402519	0	40	-1.0	-51.47	349.77	10.87	-40.60
CSC1=CC=C(NC(C)CCC2=CNC3=CC=CC=C23)C=C1C(=O)[O-]	REAL300018402520	0	46	-1.0	-57.58	382.37	10.96	-46.62
COC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C(Cl)=C1OC	REAL300018402521	0	41	-1.0	-56.48	365.56	8.27	-48.21
CSC1=CC=C(NCC2=CC=C(C3=CC=CS3)C=C2)C=C1C(=O)[O-]	REAL300018402522	0	40	-1.0	-53.90	356.56	11.14	-42.76
CSC1=CC=C(NCC2=CC3=CC=CC=C3S2)C=C1C(=O)[O-]	REAL300018402523	0	36	-1.0	-54.13	326.58	10.05	-44.08
CSC1=CC=C(NCC2=CC=C(OC(C)C)C=C2)C=C1C(=O)[O-]	REAL300018402524	0	43	-1.0	-53.70	358.48	9.37	-44.33
CCCCCCCOC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1	REAL300018402525	0	55	-1.0	-53.09	448.04	12.67	-40.42
CSC1=CC=C(NCC(C)CC2=CC=C(C(C)(C)C)C=C2)C=C1C(=O)[O-]	REAL300018402526	0	54	-1.0	-52.76	423.20	12.93	-39.83
CSC1=CC=C(NCC2=CC=C(F)C(C)=C2)C=C1C(=O)[O-]	REAL300018402527	0	36	-1.0	-52.81	315.92	9.22	-43.59
CSC1=CC=C(NCC2=C3NC=CC3=CC=C2)C=C1C(=O)[O-]	REAL300018402528	0	37	-1.0	-54.12	320.55	8.52	-45.60
CSC1=CC=C(NCC2=CSC([N+](=O)[O-])=C2)C=C1C(=O)[O-]	REAL300018402529	0	32	-1.0	-56.95	309.24	8.31	-48.64
CSC1=CC=C(NCC2=CC=CC=C2N2CCOCC2)C=C1C(=O)[O-]	REAL300018402530	0	46	-1.0	-53.22	375.82	7.93	-45.29
CSC1=CC=C(NCC2=CC=C(CC(C)C)C=C2)C=C1C(=O)[O-]	REAL300018402531	0	45	-1.0	-52.14	370.34	11.21	-40.93
CSC1=CC=C(NCC2=CC=CC(C3=CC=C(C)C=C3)=C2)C=C1C(=O)[O-]	REAL300018402532	0	46	-1.0	-54.39	384.81	12.60	-41.79
CSC1=CC=C(NCC2=CC(C)=CC(C)=C2)C=C1C(=O)[O-]	REAL300018402533	0	39	-1.0	-52.54	332.01	9.84	-42.70
COC1=CC=C(Br)C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C1	REAL300018402534	0	37	-1.0	-54.17	336.91	8.39	-45.78
COC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1[N+](=O)[O-]	REAL300018402535	0	39	-1.0	-60.75	344.72	9.26	-51.49
CSC1=CC=C(NCC2=CC(Cl)=CC(Cl)=C2)C=C1C(=O)[O-]	REAL300018402536	0	33	-1.0	-52.09	322.66	9.53	-42.56
CSC1=CC=C(NCC2=C(C)C=CC=C2C)C=C1C(=O)[O-]	REAL300018402537	0	39	-1.0	-52.24	323.82	9.57	-42.67
CSC1=CC=C(NCC2=CC=CC(C3=CC=CC=C3C)=C2)C=C1C(=O)[O-]	REAL300018402538	0	46	-1.0	-53.98	385.25	12.60	-41.38
CSC1=CC=C(NCC2=CC=CC(OC(F)F)=C2)C=C1C(=O)[O-]	REAL300018402539	0	37	-1.0	-55.49	328.45	8.10	-47.39
CCOC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1OCC	REAL300018402540	0	47	-1.0	-55.73	391.65	9.56	-46.17
CSC1=CC=C(NC2CCC(C(C)C)CC2)C=C1C(=O)[O-]	REAL300018402541	0	45	-1.0	-52.39	341.51	10.12	-42.27
CSC1=CC=C(NCC2=CC=C(Cl)C(C(F)(F)F)=C2)C=C1C(=O)[O-]	REAL300018402542	0	36	-1.0	-54.10	341.09	9.93	-44.17
CSC1=CC=C(NCC2=CC=C(F)C=C2Br)C=C1C(=O)[O-]	REAL300018402543	0	33	-1.0	-53.09	314.05	9.09	-44.00
CSC1=CC=C(NCC2=CC=C3OC(F)(F)OC3=C2)C=C1C(=O)[O-]	REAL300018402544	0	36	-1.0	-55.16	328.80	7.62	-47.54
CSC1=CC=C(NCC2=CC=NC3=CC=CC=C23)C=C1C(=O)[O-]	REAL300018402545	0	38	-1.0	-55.39	327.35	8.75	-46.64
CSC1=CC=C(NCC2=CC=CC(OC(F)(F)F)=C2)C=C1C(=O)[O-]	REAL300018402546	0	37	-1.0	-53.06	335.19	8.31	-44.75
CSC1=CC=C(NCC2=CC=C(S(C)(=O)=O)C=C2)C=C1C(=O)[O-]	REAL300018402547	0	39	-1.0	-62.16	349.89	6.04	-56.12
COC1=CC=CC=C1C1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1	REAL300018402548	0	47	-1.0	-55.39	397.39	11.59	-43.80
CSC1=CC=C(NC(C)CCOCC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300018402549	0	46	-1.0	-54.27	384.47	10.18	-44.09
CSC1=CC=C(NC2CC(C3=CC=C(Cl)C=C3)C2)C=C1C(=O)[O-]	REAL300018402550	0	40	-1.0	-53.57	349.13	10.93	-42.64
CSC1=CC=C(NCC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)C=C1C(=O)[O-]	REAL300018402551	0	43	-1.0	-53.51	380.13	12.46	-41.05
CSC1=CC=C(NCC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)C=C1C(=O)[O-]	REAL300018402552	0	43	-1.0	-53.88	380.14	12.45	-41.43
COC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C2=CC=CC=C12	REAL300018402553	0	43	-1.0	-54.96	360.38	9.98	-44.98
CCC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)S1	REAL300018402554	0	36	-1.0	-52.19	322.78	9.19	-43.00
CSC1=CC=C(NCC2=NC3=CC=CC=C3N2C)C=C1C(=O)[O-]	REAL300018402555	0	39	-1.0	-58.66	335.60	8.85	-49.81
CSC1=CC=C(NCC2=CC=C3OCCC3=C2)C=C1C(=O)[O-]	REAL300018402556	0	38	-1.0	-54.22	325.08	8.37	-45.85
CSC1=CC=C(NCC2=CSC(Br)=C2)C=C1C(=O)[O-]	REAL300018402557	0	30	-1.0	-52.20	300.85	8.18	-44.02
CSC1=CC=C(NCC2=CC=CC=C2OCC2=CC=NC=C2)C=C1C(=O)[O-]	REAL300018402558	0	46	-1.0	-57.18	394.27	10.08	-47.10
CSC1=CC=C(NCC2=CC=CC=C2OCC2=CC=CN=C2)C=C1C(=O)[O-]	REAL300018402559	0	46	-1.0	-55.92	394.22	10.06	-45.86
CSC1=CC=C(NCC2=CC=C(N3CCCC3)N=C2)C=C1C(=O)[O-]	REAL300018402560	0	44	-1.0	-55.28	363.12	8.43	-46.85
CSC1=CC=C(NCC2=CC=C(N3CCCC3)[NH+]=C2)C=C1C(=O)[O-]	REAL300018402560	1	45	0.0	-70.42	365.61	8.57	-61.85
CSC1=CC=C(NCC2=CC=CC(NS(C)(=O)=O)=C2)C=C1C(=O)[O-]	REAL300018402561	0	41	-1.0	-59.98	362.78	5.23	-54.75
CSC1=CC=C(NCC2=C3C=CNC3=CC=C2)C=C1C(=O)[O-]	REAL300018402562	0	37	-1.0	-55.62	320.37	8.54	-47.08
CSC1=CC=C(NCC2=CC=C3C=CNC3=C2)C=C1C(=O)[O-]	REAL300018402563	0	37	-1.0	-55.53	320.56	8.55	-46.98
CSC1=CC=C(NC(C)CC2=CC=CS2)C=C1C(=O)[O-]	REAL300018402564	0	36	-1.0	-52.96	319.39	9.20	-43.76
CSC1=CC=C(NCC2=CC=CC3=C2OC(F)(F)O3)C=C1C(=O)[O-]	REAL300018402565	0	36	-1.0	-57.62	328.78	7.61	-50.01
CSC1=CC=C(NCC2=CC=C(F)C=C2C)C=C1C(=O)[O-]	REAL300018402566	0	36	-1.0	-52.57	312.72	9.31	-43.26
CSC1=CC=C(NCC2=CC=C3OC(C)(C)CCC3=C2)C=C1C(=O)[O-]	REAL300018402567	0	47	-1.0	-54.43	379.79	10.34	-44.09
CSC1=CC=C(NC(C)CC(C)(C)C2=CC=CC=C2)C=C1C(=O)[O-]	REAL300018402568	0	48	-1.0	-53.21	371.82	12.04	-41.17
CSC1=CC=C(NCC2=CC=CC=C2N(C)C)C=C1C(=O)[O-]	REAL300018402569	0	41	-1.0	-52.72	342.68	8.36	-44.36
CSC1=CC=C(NCC2=CC=CC(C3=CC=CN=C3)=C2)C=C1C(=O)[O-]	REAL300018402570	0	42	-1.0	-56.59	358.42	10.16	-46.43
CSC1=CC=C(NCC2=CC=CC(C3=CC=NC=C3)=C2)C=C1C(=O)[O-]	REAL300018402571	0	42	-1.0	-55.49	358.61	10.17	-45.32
CSC1=CC=C(NCC2=CC=C(N3CC[NH+](C)CC3)C=C2)C=C1C(=O)[O-]	REAL300018402572	0	51	0.0	-78.92	401.31	9.61	-69.31
CSC1=CC=C(NCC2=CC=C(N3CCN(C)CC3)C=C2)C=C1C(=O)[O-]	REAL300018402572	1	50	-1.0	-53.28	398.41	7.23	-46.05
CSC1=CC=C(NCC2=C(N3CCOCC3)N(C)N=C2C)C=C1C(=O)[O-]	REAL300018402573	0	49	-1.0	-54.44	391.31	6.36	-48.08
CSC1=CC=C(NCC2=CC=C(OC3=CN=CC=N3)C=C2)C=C1C(=O)[O-]	REAL300018402574	0	42	-1.0	-56.82	370.52	7.01	-49.81
CSC1=CC=C(NC2CCN(C3=CN=CC=N3)CC2)C=C1C(=O)[O-]	REAL300018402575	0	43	-1.0	-54.63	350.99	6.54	-48.09
CSC1=CC=C(NC2CC[NH+](CC3=CC=C(Cl)C=C3)CC2)C=C1C(=O)[O-]	REAL300018402576	0	49	0.0	-87.73	402.16	12.04	-75.69
CSC1=CC=C(NC2CCN(CC3=CC=C(Cl)C=C3)CC2)C=C1C(=O)[O-]	REAL300018402576	1	48	-1.0	-53.21	399.84	9.79	-43.42
CSC1=CC=C(NC2CC[NH+](CC3=CC=CC=C3Cl)CC2)C=C1C(=O)[O-]	REAL300018402577	0	49	0.0	-80.63	398.73	12.01	-68.62
CSC1=CC=C(NC2CCN(CC3=CC=CC=C3Cl)CC2)C=C1C(=O)[O-]	REAL300018402577	1	48	-1.0	-53.41	398.60	9.74	-43.67
CSC1=CC=C(NC2CC[NH+](CC3=CC=CC=N3)CC2)C=C1C(=O)[O-]	REAL300018402578	0	48	0.0	-82.20	381.13	9.69	-72.51
CSC1=CC=C(NC2CCN(CC3=CC=CC=N3)CC2)C=C1C(=O)[O-]	REAL300018402578	1	47	-1.0	-54.45	378.67	7.81	-46.64
CSC1=CC=C(NCC2=CN(C3=CC=C(F)C=C3)N=C2)C=C1C(=O)[O-]	REAL300018402579	0	40	-1.0	-56.43	354.43	9.79	-46.64
CSC1=CC=C(NCC2=CN(C3=CC=C(Cl)C=C3)N=C2)C=C1C(=O)[O-]	REAL300018402580	0	40	-1.0	-56.11	364.75	10.24	-45.87
CSC1=CC=C(NCC2=CN(C(C)(C)C)N=C2)C=C1C(=O)[O-]	REAL300018402581	0	42	-1.0	-55.63	351.95	8.33	-47.30
CSC1=CC=C(NCC2=CC=CC=C2N(C)C2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300018402582	0	57	0.0	-76.87	439.70	11.29	-65.58
CSC1=CC=C(NCC2=CC=C(OCC(F)(F)F)C=C2)C=C1C(=O)[O-]	REAL300018402583	0	40	-1.0	-54.90	360.12	9.21	-45.69
CSC1=CC=C(NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=C1C(=O)[O-]	REAL300018402584	0	53	0.0	-77.67	420.98	11.49	-66.18
CSC1=CC=C(NCC2=CC(Cl)=CC=C2OC(F)F)C=C1C(=O)[O-]	REAL300018402585	0	37	-1.0	-54.06	344.11	8.64	-45.42
CSC1=CC=C(NCC2=CC=C(C3=CC=CC(Cl)=C3)S2)C=C1C(=O)[O-]	REAL300018402586	0	40	-1.0	-54.60	373.77	11.80	-42.80
CSC1=CC=C(NCC2=CNN=C2C2=CC=C3OCOC3=C2)C=C1C(=O)[O-]	REAL300018402587	0	43	-1.0	-58.46	368.80	7.69	-50.77
COC1=CC=CC(C2=NNC=C2CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C1	REAL300018402588	0	44	-1.0	-57.72	372.25	8.33	-49.39
CSC1=CC=C(NCC2=CN=C(N3CCCC3)N=C2)C=C1C(=O)[O-]	REAL300018402589	0	43	-1.0	-56.94	358.21	8.40	-48.54
CSC1=CC=C(NCC2=CC=C(OCC3=CC=NC=C3)C=C2)C=C1C(=O)[O-]	REAL300018402590	0	46	-1.0	-56.05	395.34	10.03	-46.02
CSC1=CC=C(NCC2=CC=CC(OCC3=CC=CC=N3)=C2)C=C1C(=O)[O-]	REAL300018402591	0	46	-1.0	-56.26	393.23	10.11	-46.15
CSC1=CC=C(NCC2=CC=C(OCC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300018402592	0	49	0.0	-78.22	397.42	10.21	-68.01
CSC1=CC=C(NCC2=CN(C)N=C2C(C)C)C=C1C(=O)[O-]	REAL300018402593	0	42	-1.0	-56.00	354.40	8.15	-47.85
COCCOC1=CC=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C1	REAL300018402594	0	44	-1.0	-56.27	374.18	8.02	-48.25
COC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1Cl	REAL300018402595	0	37	-1.0	-54.76	334.72	8.37	-46.39
CSC1=CC=C(NCC2=CC3=CC(Cl)=CC(Cl)=C3OC2)C=C1C(=O)[O-]	REAL300018402596	0	39	-1.0	-54.42	368.09	10.07	-44.35
CSC1=CC=C(NCC2=CSC(C3=CC=CC=N3)=N2)C=C1C(=O)[O-]	REAL300018402597	0	38	-1.0	-61.22	349.46	7.44	-53.78
CSC1=CC=C(NCC2=CC3=C(C=C2[N+](=O)[O-])OCCO3)C=C1C(=O)[O-]	REAL300018402598	0	41	-1.0	-59.85	355.39	8.34	-51.51
CSC1=CC=C(NCC2=NC3=CC=CC=C3N2C(C)C)C=C1C(=O)[O-]	REAL300018402599	0	45	-1.0	-57.69	370.56	10.07	-47.62
COC1=NC=C(Br)C=C1CNC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402600	0	36	-1.0	-53.62	336.56	5.87	-47.75
COC1=NC=CC=C1CNC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402601	0	36	-1.0	-55.84	315.22	5.27	-50.57
CSC1=CC=C(NCC2=CC=C(Br)C=N2)C=C1C(=O)[O-]	REAL300018402602	0	32	-1.0	-53.96	305.48	7.28	-46.68
CSC1=CC=C(NCC2=CN=C(N3CCOCC3)S2)C=C1C(=O)[O-]	REAL300018402603	0	42	-1.0	-55.15	362.88	5.84	-49.31
CSC1=CC=C(NCC2=CC=CC3=NC=CC=C23)C=C1C(=O)[O-]	REAL300018402604	0	38	-1.0	-55.47	327.11	8.74	-46.73
CSC1=CC=C(NCC2=CC=CC(OCC(F)(F)F)=C2)C=C1C(=O)[O-]	REAL300018402605	0	40	-1.0	-55.98	360.12	9.21	-46.77
CSC1=CC=C(NCC2=CC=CC3=C2OCCO3)C=C1C(=O)[O-]	REAL300018402606	0	39	-1.0	-55.73	332.57	7.71	-48.02
CSC1=CC=C(NCC2=CC=CC3=C2OCCCO3)C=C1C(=O)[O-]	REAL300018402607	0	42	-1.0	-57.92	351.05	8.49	-49.43
CSC1=CC=C(NC2CC(C3=CC=CC(Cl)=C3)C2)C=C1C(=O)[O-]	REAL300018402608	0	40	-1.0	-52.46	349.06	10.96	-41.50
CSC1=CC=C(NC2CC(C3=CC=CC(Br)=C3)C2)C=C1C(=O)[O-]	REAL300018402609	0	40	-1.0	-52.41	353.63	11.07	-41.34
CSC1=CC=C(NC2CC(C3=CC=CC=C3Cl)C2)C=C1C(=O)[O-]	REAL300018402610	0	40	-1.0	-55.39	346.06	10.85	-44.54
CSC1=CC=C(NCC2=CN=C(C3=CC=CC=C3)N=C2)C=C1C(=O)[O-]	REAL300018402611	0	41	-1.0	-57.21	358.35	9.80	-47.41
CSC1=CC=C(NCC2=CN=C(N3CCOCC3)N=C2)C=C1C(=O)[O-]	REAL300018402612	0	44	-1.0	-56.78	367.34	6.90	-49.88
CCCN1C2=CC=CC=C2N=C1CNC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402613	0	45	-1.0	-58.09	378.92	10.51	-47.58
CCCOC1=CC=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C1	REAL300018402614	0	43	-1.0	-54.11	362.05	9.55	-44.56
C#CCCOC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1	REAL300018402615	0	42	-1.0	-54.24	367.83	10.07	-44.17
CSC1=CC=C(NCC2=CC(C3=CC=CC=C3)=CS2)C=C1C(=O)[O-]	REAL300018402616	0	40	-1.0	-53.64	355.24	11.09	-42.55
CSC1=CC=C(NCC2=CC=C(F)C(C3=CC=CS3)=C2)C=C1C(=O)[O-]	REAL300018402617	0	40	-1.0	-54.43	365.90	11.30	-43.13
CSC1=CC=C(NCC2=CC3=C(C)NN=C3N=C2)C=C1C(=O)[O-]	REAL300018402618	0	38	-1.0	-62.99	332.26	7.04	-55.95
CSC1=CC=C(NCC2=CC=CC(OC3CCCC3)=C2)C=C1C(=O)[O-]	REAL300018402619	0	47	-1.0	-54.08	383.28	10.72	-43.36
CCC1=NC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)S1	REAL300018402620	0	35	-1.0	-53.66	317.38	7.24	-46.42
CSC1=CC=C(NCC2=CC=CC=C2N2C=NC=N2)C=C1C(=O)[O-]	REAL300018402621	0	39	-1.0	-59.24	335.56	11.56	-47.68
CSC1=CC=C(NCC2=CN(C)N=C2C2=CC=CN=C2)C=C1C(=O)[O-]	REAL300018402622	0	42	-1.0	-61.06	360.71	8.51	-52.55
CSC1=CC=C(NCC2=CN(C)N=C2C2=CC=NC=C2)C=C1C(=O)[O-]	REAL300018402623	0	42	-1.0	-57.86	360.91	8.56	-49.30
CSC1=CC=C(NCC2=CN=C3C=CC=CN23)C=C1C(=O)[O-]	REAL300018402624	0	36	-1.0	-57.69	316.03	8.95	-48.74
CSC1=CC=C(NCC2=CN=C(N(C)C)S2)C=C1C(=O)[O-]	REAL300018402625	0	37	-1.0	-55.67	330.81	7.45	-48.22
CSC1=CC=C(NCC2=CC=CC(OC(C)C)=C2)C=C1C(=O)[O-]	REAL300018402626	0	43	-1.0	-54.35	358.47	9.37	-44.98
CSC1=CC=C(NCC2=CN(C)N=C2C2=CC3=CC=CC=C3O2)C=C1C(=O)[O-]	REAL300018402627	0	46	-1.0	-62.25	401.21	10.38	-51.87
CSC1=CC=C(NCC2=CSC(C3=CC=C(C)C=C3)=N2)C=C1C(=O)[O-]	REAL300018402628	0	42	-1.0	-56.15	375.44	9.98	-46.17
CSC1=CC=C(NCC2=CSC(C(C)C)=N2)C=C1C(=O)[O-]	REAL300018402629	0	38	-1.0	-54.57	336.96	7.54	-47.03
CSC1=CC=C(NCC2=CSC(C3CC3)=N2)C=C1C(=O)[O-]	REAL300018402630	0	36	-1.0	-54.94	325.64	7.73	-47.21
CSC1=CC=C(NCC2=CC=CC(OCC3=CC=CC=C3F)=C2)C=C1C(=O)[O-]	REAL300018402631	0	47	-1.0	-55.06	404.18	11.97	-43.09
CSC1=CC=C(NCC2=CSC(COC3=CC=CC=C3)=N2)C=C1C(=O)[O-]	REAL300018402632	0	43	-1.0	-58.59	385.63	8.82	-49.77
CCC1=NC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=CS1	REAL300018402633	0	35	-1.0	-54.60	317.24	6.98	-47.62
CSC1=CC=C(NC(C)CCC2=CC=CC(F)=C2)C=C1C(=O)[O-]	REAL300018402634	0	42	-1.0	-52.96	356.86	10.97	-41.99
CSC1=CC=C(NC(C)CCC2=CC=CC(C)=C2)C=C1C(=O)[O-]	REAL300018402635	0	45	-1.0	-53.44	371.86	11.57	-41.87
CSC1=CC=C(NC(C)CCC2=CC=CC(C(F)(F)F)=C2)C=C1C(=O)[O-]	REAL300018402636	0	45	-1.0	-52.93	389.20	11.89	-41.04
CSC1=CC=C(NC(C)CCC2=CC=C(C)C=C2)C=C1C(=O)[O-]	REAL300018402637	0	45	-1.0	-53.54	371.85	11.58	-41.96
CSC1=CC=C(NC2CCC(F)(F)CC2)C=C1C(=O)[O-]	REAL300018402638	0	36	-1.0	-53.43	301.16	8.23	-45.20
CSC1=CC=C(NC2CC[N@@H+](C(C)C3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300018402639	0	49	0.0	-77.34	386.08	11.59	-65.75
CSC1=CC=C(NC2CC[N@H+](C(C)C3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300018402639	1	49	0.0	-78.56	386.39	11.60	-66.96
CSC1=CC=C(NCC2=CN(C)N=C2C2=CC=C([N+](=O)[O-])C=C2)C=C1C(=O)[O-]	REAL300018402640	0	45	-1.0	-59.85	393.91	11.00	-48.85
CSC1=CC=C(NC2CC[NH+](CC3CC3)CC2)C=C1C(=O)[O-]	REAL300018402641	0	46	0.0	-80.25	358.09	10.15	-70.10
CSC1=CC=C(NC(C)CCC2=CC=C(OCC=C(C)C)C=C2)C=C1C(=O)[O-]	REAL300018402642	0	56	-1.0	-54.35	453.87	13.16	-41.19
CSC1=CC=C(NCC2=CSC(C(C)(C)C)=N2)C=C1C(=O)[O-]	REAL300018402643	0	41	-1.0	-54.52	355.89	8.05	-46.47
CSC1=CC=C(NCC2=CSC(C3=CSC=C3)=N2)C=C1C(=O)[O-]	REAL300018402644	0	36	-1.0	-55.34	345.08	8.24	-47.10
CSC1=CC=C(NCC2=CC=C(C3=CC=CC(F)=C3)S2)C=C1C(=O)[O-]	REAL300018402645	0	40	-1.0	-55.30	363.45	11.35	-43.95
CSC1=CC=C(NC2CCN(C3=CC=C(F)C=C3F)CC2)C=C1C(=O)[O-]	REAL300018402646	0	45	-1.0	-54.30	375.50	9.41	-44.89
CSC1=CC=C(NCC2=CC3=NC=CN=C3C=C2)C=C1C(=O)[O-]	REAL300018402647	0	37	-1.0	-58.10	325.23	6.94	-51.16
CSC1=CC=C(NCC2=CC=CC=C2OC2CCCC2)C=C1C(=O)[O-]	REAL300018402648	0	47	-1.0	-54.21	383.19	10.76	-43.45
CSC1=CC=C(NCC2=CN3C=C(Cl)C=CC3=N2)C=C1C(=O)[O-]	REAL300018402649	0	36	-1.0	-57.50	332.89	9.53	-47.97
CSC1=CC=C(NCC2=CN=C(C(C)(C)C)S2)C=C1C(=O)[O-]	REAL300018402650	0	41	-1.0	-53.58	356.03	8.31	-45.27
CSC1=CC=C(NC2CC[NH+](CC(C)C)CC2)C=C1C(=O)[O-]	REAL300018402651	0	48	0.0	-79.35	365.39	10.03	-69.32
CSC1=CC=C(NCC2=C(C)SC(C)=C2)C=C1C(=O)[O-]	REAL300018402652	0	36	-1.0	-52.03	320.68	9.02	-43.01
CSC1=CC=C(NCC2=CC=C(C3=CC=C(C)C=C3)S2)C=C1C(=O)[O-]	REAL300018402653	0	43	-1.0	-54.09	378.44	11.96	-42.13
CSC1=CC=C(NCC2=CC([N+](=O)[O-])=CC=C2OC(F)F)C=C1C(=O)[O-]	REAL300018402654	0	39	-1.0	-56.47	355.58	8.80	-47.67
COC1=C(Cl)C=C(Cl)C=C1CNC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402655	0	37	-1.0	-53.88	351.83	8.94	-44.94
C#CCOC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1	REAL300018402656	0	39	-1.0	-55.47	346.34	9.30	-46.17
CCOC1=C(OC)C=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1OC	REAL300018402657	0	48	-1.0	-57.25	402.95	8.58	-48.67
CSC1=CC=C(NC2CC[NH+](CC3=CC=NC=C3)CC2)C=C1C(=O)[O-]	REAL300018402658	0	48	0.0	-89.46	380.05	9.69	-79.77
CSC1=CC=C(NC2CC[NH+](C(C)(C)C)CC2)C=C1C(=O)[O-]	REAL300018402659	0	48	0.0	-75.64	355.71	9.35	-66.29
COCCCOC1=CC=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C1	REAL300018402660	0	47	-1.0	-55.84	395.72	8.62	-47.22
COC1=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=CC=C1SC	REAL300018402661	0	41	-1.0	-55.20	358.11	8.87	-46.33
CCC(C)OC1=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=CC=C1OC	REAL300018402662	0	50	-1.0	-55.45	408.48	10.05	-45.40
C=C(C)COC1=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=CC=C1OC	REAL300018402663	0	48	-1.0	-55.85	402.11	10.00	-45.85
COC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1OCCC(C)C	REAL300018402664	0	53	-1.0	-55.30	430.36	10.74	-44.56
CSC1=CC=C(NC2CC[NH+](CCN3CCOCC3)CC2)C=C1C(=O)[O-]	REAL300018402665	0	55	0.0	-84.43	414.98	7.06	-77.37
CCOCC1=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=CC=C1OC	REAL300018402666	0	47	-1.0	-54.98	392.78	8.73	-46.25
CSC1=CC=C(NCC2=CC(C3=CC=CC=C3)=NN2)C=C1C(=O)[O-]	REAL300018402667	0	40	-1.0	-56.52	348.59	8.44	-48.08
CCOC1=CC=C([N+](=O)[O-])C=C1CNC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402668	0	42	-1.0	-56.73	367.69	9.45	-47.28
CSC1=CC=C(NCC2=C(OCC(F)(F)F)N(C)N=C2C)C=C1C(=O)[O-]	REAL300018402669	0	43	-1.0	-58.13	386.60	7.03	-51.10
CCCC(CC1=CC=CC=C1)NC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402670	0	45	-1.0	-54.86	371.19	11.88	-42.98
CSC1=CC=C(NCC2=CN(C3=CC=CC=C3)N=N2)C=C1C(=O)[O-]	REAL300018402671	0	39	-1.0	-60.60	342.10	8.34	-52.26
CSC1=CC=C(NCC2=NC(C3=CC=CC=C3)=CS2)C=C1C(=O)[O-]	REAL300018402672	0	39	-1.0	-56.32	352.29	9.28	-47.04
CCN1N=C(C)C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C1C	REAL300018402673	0	42	-1.0	-55.92	352.90	8.17	-47.75
CSC1=CC=C(NC(C)CCC2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)[O-]	REAL300018402674	0	45	-1.0	-53.67	389.18	11.90	-41.77
C=CCOC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1Cl	REAL300018402675	0	41	-1.0	-54.60	369.48	9.88	-44.72
CSC1=CC=C(NCC2=CN=C(C3=CC=CC=C3)S2)C=C1C(=O)[O-]	REAL300018402676	0	39	-1.0	-55.27	354.22	9.55	-45.72
COCCC(CC1=CC=CC(F)=C1)NC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402677	0	46	-1.0	-60.10	390.18	10.21	-49.89
CSC1=CC=C(NC2CCCC2CCC(C)C)C=C1C(=O)[O-]	REAL300018402678	0	48	-1.0	-51.88	369.35	11.27	-40.61
CCCCC1CCCC1NC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402679	0	45	-1.0	-51.90	351.73	10.73	-41.17
COC1=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C2OC(C)CC2=C1	REAL300018402680	0	45	-1.0	-55.93	375.63	8.41	-47.52
CSC1=CC=C(NCC2=NN(C)C3=CC=CC=C32)C=C1C(=O)[O-]	REAL300018402681	0	39	-1.0	-57.15	339.14	8.42	-48.73
CSC1=CC=C(NCC2=NNC3=CC=CC=C32)C=C1C(=O)[O-]	REAL300018402682	0	36	-1.0	-55.87	316.28	7.13	-48.74
CSC1=CC=C(NCC2=C3C=CC=CC3=NN2)C=C1C(=O)[O-]	REAL300018402682	1	36	-1.0	-56.55	316.08	7.13	-49.42
CSC1=CC=C(NCC2=CC=C(N(C)C)C(F)=C2)C=C1C(=O)[O-]	REAL300018402683	0	41	-1.0	-54.29	350.10	8.07	-46.22
CSC1=CC=C(NCC2=NC=CN2CC(F)(F)F)C=C1C(=O)[O-]	REAL300018402684	0	36	-1.0	-55.88	326.40	7.99	-47.89
CSC1=CC=C(NC2CC[NH+](C3CCCCC3C)CC2)C=C1C(=O)[O-]	REAL300018402685	0	55	0.0	-78.29	395.57	11.44	-66.85
CSC1=CC=C(NC(CC2=CC=CC(Cl)=C2)CC(C)C)C=C1C(=O)[O-]	REAL300018402686	0	48	-1.0	-57.54	401.74	12.68	-44.86
CSC1=CC=C(NCC2=CC=C3OC(C)(C)CC3=C2)C=C1C(=O)[O-]	REAL300018402687	0	44	-1.0	-54.27	366.61	9.77	-44.50
CSC1=CC=C(NCC2=COC(C3=CC=CC=C3)=N2)C=C1C(=O)[O-]	REAL300018402688	0	39	-1.0	-57.86	345.85	6.95	-50.91
CSC1=CC=C(NCC2=CSC(C3=CC=CS3)=N2)C=C1C(=O)[O-]	REAL300018402689	0	36	-1.0	-56.54	345.67	8.34	-48.20
CSC1=CC=C(NC(C)CC2=CSC=C2)C=C1C(=O)[O-]	REAL300018402690	0	36	-1.0	-54.20	318.37	9.05	-45.15
CSC1=CC=C(NCC2CCCCCCC2)C=C1C(=O)[O-]	REAL300018402691	0	45	-1.0	-51.43	333.28	9.77	-41.66
CSC1=CC=C(NCC2=CNN=C2C2=CC=CC(C)=C2)C=C1C(=O)[O-]	REAL300018402692	0	43	-1.0	-56.90	364.15	9.70	-47.20
COC1=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=CC(C(F)(F)F)=C1	REAL300018402693	0	40	-1.0	-54.03	357.42	8.81	-45.22
CSC1=CC=C(NCC2=CC=C(Br)C=C2Cl)C=C1C(=O)[O-]	REAL300018402694	0	33	-1.0	-52.76	324.89	9.55	-43.21
CSC1=CC=C(NC(C)CSC(C)(C)C)C=C1C(=O)[O-]	REAL300018402695	0	42	-1.0	-54.04	349.07	9.50	-44.54
CSC1=CC=C(NCC2=CN=C(N(C)C)N2C)C=C1C(=O)[O-]	REAL300018402696	0	41	-1.0	-55.54	347.81	7.58	-47.96
CSC1=CC=C(NCC2=NC(C3=CC=CC=C3)=CN2)C=C1C(=O)[O-]	REAL300018402697	0	40	-1.0	-59.76	348.11	8.80	-50.96
CSC1=CC=C(NCC2=CC=C(OCC(C)C)C=C2)C=C1C(=O)[O-]	REAL300018402698	0	46	-1.0	-53.25	382.15	10.24	-43.01
COCCOC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1	REAL300018402699	0	44	-1.0	-55.47	374.17	8.02	-47.45
CCC(CC1=CC=C(Cl)C=C1Cl)NC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402700	0	42	-1.0	-51.91	380.05	11.92	-39.99
CSC1=CC=C(NCC2CCCC(C)(C)C2)C=C1C(=O)[O-]	REAL300018402701	0	45	-1.0	-51.14	345.26	9.79	-41.35
CSC1=CC=C(NCC2=CC=C(OC(F)F)C(Cl)=C2)C=C1C(=O)[O-]	REAL300018402702	0	37	-1.0	-55.60	344.48	8.64	-46.96
CSC1=CC=C(NCC2=CC=C(N(C)C)C=C2C)C=C1C(=O)[O-]	REAL300018402703	0	44	-1.0	-53.45	357.40	9.61	-43.84
CSC1=CC=C(NCC2=CC=C3CCCC3=C2)C=C1C(=O)[O-]	REAL300018402704	0	40	-1.0	-52.89	334.70	10.43	-42.46
CSC1=CC=C(NC(C)CC2=CC=CC=C2C)C=C1C(=O)[O-]	REAL300018402705	0	42	-1.0	-54.45	344.34	10.55	-43.90
CSC1=CC=C(NC(C)CC2=CC=CC(C)=C2)C=C1C(=O)[O-]	REAL300018402706	0	42	-1.0	-54.09	348.84	10.79	-43.30
COC1=CC2=C(C=C1CNC1=CC=C(SC)C(C(=O)[O-])=C1)OCO2	REAL300018402707	0	40	-1.0	-55.61	343.67	6.51	-49.10
COC1=CC(Cl)=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1OC	REAL300018402708	0	41	-1.0	-55.54	362.28	8.17	-47.37
COC1=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)SC=C1	REAL300018402709	0	34	-1.0	-54.22	309.32	6.92	-47.30
CSC1=CC=C(NCC2=CC=CC(OCC(C)C)=C2)C=C1C(=O)[O-]	REAL300018402710	0	46	-1.0	-54.01	382.15	10.24	-43.77
CSC1=CC=C(NCC2=CC=C(F)C3=CC=CC=C23)C=C1C(=O)[O-]	REAL300018402711	0	39	-1.0	-53.83	337.58	10.66	-43.17
C=CCOC1=C(Cl)C=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1OC	REAL300018402712	0	45	-1.0	-54.84	402.66	9.89	-44.95
COC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1CN1C=CC=N1	REAL300018402713	0	47	-1.0	-57.07	401.29	9.52	-47.55
CSC1=CC=C(NCC2=CC=CC=C2OCC(C)C)C=C1C(=O)[O-]	REAL300018402714	0	46	-1.0	-54.19	381.08	10.28	-43.91
CSC1=CC=C(NCC2=CC=CC3=C2OC(C)(C)C3)C=C1C(=O)[O-]	REAL300018402715	0	44	-1.0	-55.44	366.51	9.74	-45.70
CSC1=CC=C(NCC2=C(Cl)C=NC=C2Cl)C=C1C(=O)[O-]	REAL300018402716	0	32	-1.0	-51.83	312.65	7.57	-44.26
CSC1=CC=C(NCC2=NC3=C(CCCC3)S2)C=C1C(=O)[O-]	REAL300018402717	0	39	-1.0	-54.65	337.71	8.26	-46.39
CSC1=CC=C(NCC2=CC=NC=C2Br)C=C1C(=O)[O-]	REAL300018402718	0	32	-1.0	-53.97	302.83	7.29	-46.68
CSC1=CC=C(NCC2=CC=NC=C2Cl)C=C1C(=O)[O-]	REAL300018402719	0	32	-1.0	-54.09	298.93	7.16	-46.93
CSC1=CC=C(NCC(C)(C)N2CCOCC2)C=C1C(=O)[O-]	REAL300018402720	0	45	-1.0	-53.10	344.85	5.35	-47.75
CSC1=CC=C(NCC(C)(C)[NH+]2CCOCC2)C=C1C(=O)[O-]	REAL300018402720	1	46	0.0	-70.39	344.42	7.33	-63.06
CSC1=CC=C(NCC2=CC(F)=CC(Br)=C2)C=C1C(=O)[O-]	REAL300018402721	0	33	-1.0	-52.48	316.90	9.20	-43.28
CSC1=CC=C(NC(C)CC2=CC=C(F)C=C2Cl)C=C1C(=O)[O-]	REAL300018402722	0	39	-1.0	-52.61	349.00	10.56	-42.05
CSC1=CC=C(NCC2=CN(C)N=C2C2=CC=CC=C2)C=C1C(=O)[O-]	REAL300018402723	0	43	-1.0	-57.47	365.73	10.33	-47.14
CCC1=NC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=N1	REAL300018402724	0	37	-1.0	-55.08	322.15	7.12	-47.96
CSC1=CC=C(NCC2=CC=CC(N3C=CC=N3)=C2)C=C1C(=O)[O-]	REAL300018402725	0	40	-1.0	-59.05	347.61	9.72	-49.33
CSC1=CC=C(NCC2=CC=C(C(F)(F)F)C=C2[N+](=O)[O-])C=C1C(=O)[O-]	REAL300018402726	0	38	-1.0	-59.18	349.66	10.20	-48.98
CSC1=CC=C(NCC2=CC3=CC=NC=C3C=C2)C=C1C(=O)[O-]	REAL300018402727	0	38	-1.0	-55.11	330.19	9.00	-46.11
CSC1=CC=C(NCC2=CC(C)=C(Br)S2)C=C1C(=O)[O-]	REAL300018402728	0	33	-1.0	-52.16	320.69	8.94	-43.22
CSC1=CC=C(NCC2=CC=CC3=NNC=C32)C=C1C(=O)[O-]	REAL300018402729	0	36	-1.0	-56.63	315.31	7.23	-49.40
CSC1=CC=C(NCC2=CC=CC3=CNN=C32)C=C1C(=O)[O-]	REAL300018402730	0	36	-1.0	-60.61	315.47	7.21	-53.40
CSC1=CC=C(NCC2=CC3=CC(Br)=CC=C3O2)C=C1C(=O)[O-]	REAL300018402731	0	36	-1.0	-54.39	338.36	9.65	-44.74
CSC1=CC=C(NCC2=CN=C3CCCN23)C=C1C(=O)[O-]	REAL300018402732	0	37	-1.0	-57.27	315.20	8.09	-49.18
CSC1=CC=C(NC2CCN(S(C)(=O)=O)CC2)C=C1C(=O)[O-]	REAL300018402733	0	41	-1.0	-58.54	345.00	4.52	-54.02
COC1=CC(F)=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C1	REAL300018402734	0	37	-1.0	-53.91	325.11	7.89	-46.02
CSC1=CC=C(NC(C)CC2=CN=CC=N2)C=C1C(=O)[O-]	REAL300018402735	0	37	-1.0	-56.43	318.26	6.40	-50.03
CSC1=CC=C(NCC2=CN=C(C(C)(C)C)N=C2)C=C1C(=O)[O-]	REAL300018402736	0	43	-1.0	-54.96	360.82	8.49	-46.47
COC1=CC=CC=C1N1CCC(NC2=CC=C(SC)C(C(=O)[O-])=C2)CC1	REAL300018402737	0	49	-1.0	-54.37	386.94	8.61	-45.76
CSC1=CC=C(NCC2=CC=C(C)C=C2Cl)C=C1C(=O)[O-]	REAL300018402738	0	36	-1.0	-53.43	325.00	9.60	-43.83
COC1=CC=C(OC(F)F)C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C1	REAL300018402739	0	41	-1.0	-55.73	356.86	7.41	-48.32
CSC1=CC=C(NCC2=C(Cl)C=CC=C2OC(F)F)C=C1C(=O)[O-]	REAL300018402740	0	37	-1.0	-54.69	341.15	8.56	-46.13
CSC1=CC=C(NCC2=CC=C([N+](=O)[O-])C(Cl)=C2)C=C1C(=O)[O-]	REAL300018402741	0	35	-1.0	-56.84	329.87	9.56	-47.28
CSC1=CC=C(NCCC2=CC=CC(Cl)=C2)C=C1C(=O)[O-]	REAL300018402742	0	36	-1.0	-52.21	327.42	9.81	-42.40
CSC1=CC=C(NC2CCCC2C2=CC=CC=C2)C=C1C(=O)[O-]	REAL300018402743	0	43	-1.0	-52.97	349.45	11.03	-41.94
CSC1=CC=C(NCC2=CC=C(OC3=CC=CN=C3)C(C)=C2)C=C1C(=O)[O-]	REAL300018402744	0	46	-1.0	-56.11	392.35	10.23	-45.88
CSC1=CC=C(NC(C)CC2=CC=C(F)C=C2Br)C=C1C(=O)[O-]	REAL300018402745	0	39	-1.0	-52.54	352.50	10.63	-41.91
CSC1=CC=C(NCC2=CN=C(C3=CC=C(C)C=C3)S2)C=C1C(=O)[O-]	REAL300018402746	0	42	-1.0	-55.05	375.62	10.23	-44.82
CSC1=CC=C(NCC2=CC(Cl)=CC3=CC=CN=C32)C=C1C(=O)[O-]	REAL300018402747	0	38	-1.0	-56.26	346.00	9.52	-46.74
CSC1=CC=C(NCC2=C(Cl)C=CC3=CC=CN=C32)C=C1C(=O)[O-]	REAL300018402748	0	38	-1.0	-57.66	342.93	9.45	-48.21
CSC1=CC=C(NCC2=CC=C(F)C3=CC=CN=C23)C=C1C(=O)[O-]	REAL300018402749	0	38	-1.0	-56.28	334.92	9.05	-47.23
CSC1=CC=C(NCC2=CC(F)=CC3=CC=CN=C32)C=C1C(=O)[O-]	REAL300018402750	0	38	-1.0	-56.46	335.70	9.08	-47.38
CSC1=CC=C(NCC2=CC=C(Cl)C3=CC=CN=C23)C=C1C(=O)[O-]	REAL300018402751	0	38	-1.0	-55.91	343.75	9.44	-46.47
CSC1=CC=C(NCC2=CC=C(S(C)=O)C=C2)C=C1C(=O)[O-]	REAL300018402752	0	38	-1.0	-63.85	341.40	7.12	-56.73
CSC1=CC=C(NCC2=CC=C([N+](=O)[O-])C=C2Cl)C=C1C(=O)[O-]	REAL300018402753	0	35	-1.0	-55.75	331.81	9.61	-46.14
CSC1=CC=C(NCC2=CC=CN2CCC(C)C)C=C1C(=O)[O-]	REAL300018402754	0	46	-1.0	-53.55	374.72	11.05	-42.50
CSC1=CC=C(NCC2=CC=C(C3=C(F)C=CC=C3F)O2)C=C1C(=O)[O-]	REAL300018402755	0	40	-1.0	-59.14	363.93	10.58	-48.56
CSC1=CC=C(NCC2=CC=C(C3=CC=C(F)C=C3C)O2)C=C1C(=O)[O-]	REAL300018402756	0	43	-1.0	-54.56	376.34	11.17	-43.39
CCC1=CC=C(C2=CC=C(CNC3=CC=C(SC)C(C(=O)[O-])=C3)O2)C=C1	REAL300018402757	0	46	-1.0	-55.60	392.32	11.87	-43.73
COC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C(OC(F)F)=C1	REAL300018402758	0	41	-1.0	-57.22	356.86	7.43	-49.79
CSC1=CC=C(NC2CCOC(C(C)C)C2)C=C1C(=O)[O-]	REAL300018402759	0	43	-1.0	-52.07	336.30	8.08	-43.99
CCN1C=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C(C2=CC=CC=C2)=N1	REAL300018402760	0	46	-1.0	-57.31	387.26	11.21	-46.10
CSC1=CC=C(NCC2=CC=C3CCCCC3=C2)C=C1C(=O)[O-]	REAL300018402761	0	43	-1.0	-52.57	351.89	11.01	-41.56
CSC1=CC=C(NC2CCC(C3CCCCC3)CC2)C=C1C(=O)[O-]	REAL300018402762	0	52	-1.0	-51.13	387.50	11.70	-39.43
CSC1=CC=C(NC(C)CC(C)CC(C)C)C=C1C(=O)[O-]	REAL300018402763	0	47	-1.0	-51.98	364.99	10.37	-41.61
CSC1=CC=C(NCC(C)C2=CC=C(C)C=C2)C=C1C(=O)[O-]	REAL300018402764	0	42	-1.0	-51.78	347.69	10.54	-41.24
COC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1C(C)(C)C	REAL300018402765	0	49	-1.0	-53.32	389.87	10.50	-42.82
COCC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)O1	REAL300018402766	0	37	-1.0	-55.14	325.52	6.54	-48.60
CSC1=CC=C(NCC2=CC=CC(OC(C)(C)C)=C2)C=C1C(=O)[O-]	REAL300018402767	0	46	-1.0	-54.55	369.59	9.66	-44.89
CSC1=CC=C(NCC(C)C2CCCCC2)C=C1C(=O)[O-]	REAL300018402768	0	45	-1.0	-51.05	346.12	10.00	-41.05
CSC1=CC=C(NCC2=CC=C(S(N)(=O)=O)C=C2)C=C1C(=O)[O-]	REAL300018402769	0	38	-1.0	-60.43	343.42	3.48	-56.95
CSC1=CC=C(NC2CCC3=CC=CC(Cl)=C3C2)C=C1C(=O)[O-]	REAL300018402770	0	40	-1.0	-53.43	342.50	10.68	-42.75
CCOC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C(C)=C1	REAL300018402771	0	43	-1.0	-53.57	357.67	9.47	-44.10
COC1=CC(C)=CC=C1CNC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402772	0	40	-1.0	-54.40	339.03	8.53	-45.87
CSC1=CC=C(NCC2CCC3=CC=CC=C3C2)C=C1C(=O)[O-]	REAL300018402773	0	43	-1.0	-53.61	349.69	11.00	-42.61
CSC1=CC=C(NCC2=CC(Cl)=CC(Cl)=C2N)C=C1C(=O)[O-]	REAL300018402774	0	35	-1.0	-51.97	332.19	7.52	-44.45
CSC1=CC=C(NC2CCC(C3=CC=C(F)C=C3)C2)C=C1C(=O)[O-]	REAL300018402775	0	43	-1.0	-53.31	355.85	11.11	-42.20
COCC1=CSC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C1	REAL300018402776	0	37	-1.0	-53.03	334.72	7.34	-45.69
CCCC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)S1	REAL300018402777	0	39	-1.0	-52.12	344.28	9.97	-42.15
CSC1=CC=C(NCC2=NC=CN2C(C)C)C=C1C(=O)[O-]	REAL300018402778	0	39	-1.0	-55.83	330.05	8.30	-47.53
CSC1=CC=C(NCC2=CC=CC([N+](=O)[O-])=C2C)C=C1C(=O)[O-]	REAL300018402779	0	38	-1.0	-57.45	329.00	9.73	-47.72
CSC1=CC=C(NCC2=CC=C(Br)C(C)=C2)C=C1C(=O)[O-]	REAL300018402780	0	36	-1.0	-52.25	328.69	9.71	-42.54
COC1=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=CC=C1Cl	REAL300018402781	0	37	-1.0	-53.82	334.72	8.37	-45.45
COC1=CC=CC(C)=C1CNC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402782	0	40	-1.0	-54.10	334.36	8.40	-45.70
CSC1=CC=C(NCC2=C3OC=CC3=CC=C2)C=C1C(=O)[O-]	REAL300018402783	0	36	-1.0	-56.25	316.54	8.84	-47.41
CSC1=CC=C(NCC2=NN(C3=CC=CC=C3)C=C2)C=C1C(=O)[O-]	REAL300018402784	0	40	-1.0	-58.82	348.08	9.63	-49.19
CSC1=CC=C(NCC2=CN=C(C(F)(F)F)S2)C=C1C(=O)[O-]	REAL300018402785	0	32	-1.0	-53.97	315.26	6.93	-47.04
CCC1=NN(C)C=C1CNC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402786	0	39	-1.0	-56.28	334.81	7.62	-48.66
CSC1=CC=C(NCC2=NN3CCCCC3=C2)C=C1C(=O)[O-]	REAL300018402787	0	40	-1.0	-57.19	333.79	7.84	-49.35
CCC1=CC=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C1	REAL300018402788	0	39	-1.0	-52.29	332.08	9.95	-42.34
COC1=NC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)S1	REAL300018402789	0	33	-1.0	-54.18	306.70	4.14	-50.04
CSC1=CC=C(NC2CC3=CC=C(Cl)C=C3C2)C=C1C(=O)[O-]	REAL300018402790	0	37	-1.0	-51.88	328.42	10.26	-41.62
CSC1=CC=C(NCC2=CC3=C(C=N2)OCCO3)C=C1C(=O)[O-]	REAL300018402791	0	38	-1.0	-56.85	328.62	5.86	-50.99
CSC1=CC=C(NCC2=CN=C3C=CC(Cl)=CN23)C=C1C(=O)[O-]	REAL300018402792	0	36	-1.0	-55.70	332.76	9.45	-46.25
CSC1=CC=C(NCC2=CN=C3C(C)=CC=CN23)C=C1C(=O)[O-]	REAL300018402793	0	39	-1.0	-57.71	337.48	9.54	-48.17
CSC1=CC=C(NCC2=CN=C(Cl)N2C)C=C1C(=O)[O-]	REAL300018402794	0	33	-1.0	-55.10	305.53	7.38	-47.72
CSC1=CC=C(NCC2=CN=C(Br)N2C)C=C1C(=O)[O-]	REAL300018402795	0	33	-1.0	-55.12	309.82	7.40	-47.72
CSC1=CC=C(NCC2=CN(C3=CC=C(F)C=C3)N=N2)C=C1C(=O)[O-]	REAL300018402796	0	39	-1.0	-59.60	348.51	8.41	-51.19
CSC1=CC=C(NCC2=CC(C(F)(F)F)=NN2)C=C1C(=O)[O-]	REAL300018402797	0	33	-1.0	-55.11	310.25	5.85	-49.26
CSC1=CC=C(NCC2=CC3=C(F)C=CC=C3N2)C=C1C(=O)[O-]	REAL300018402798	0	37	-1.0	-56.12	327.58	8.52	-47.60
CSC1=CC=C(NCC2=CC3=CC=C(F)C=C3N2)C=C1C(=O)[O-]	REAL300018402799	0	37	-1.0	-54.39	327.49	8.51	-45.88
CCOC1=CC=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=N1	REAL300018402800	0	39	-1.0	-55.52	338.22	6.10	-49.42
CSC1=CC=C(NCC2=CC=CC(Cl)=C2C)C=C1C(=O)[O-]	REAL300018402801	0	36	-1.0	-52.73	320.38	9.68	-43.05
CSC1=CC=C(NCC2=CC3=CC=NC=C3S2)C=C1C(=O)[O-]	REAL300018402802	0	35	-1.0	-54.44	321.32	8.27	-46.17
CSC1=CC=C(NCC2=CN=C3C=CC=C(C)N23)C=C1C(=O)[O-]	REAL300018402803	0	39	-1.0	-57.35	328.88	9.55	-47.80
CSC1=CC=C(NC(C)CCC2=NNC3=CC=CC=C32)C=C1C(=O)[O-]	REAL300018402804	0	45	-1.0	-55.33	377.55	9.49	-45.84
C=CCCCCCC(C)NC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402805	0	45	-1.0	-52.32	367.85	10.79	-41.53
CSC1=CC=C(NCC2=CC(C)=CC(Cl)=C2)C=C1C(=O)[O-]	REAL300018402806	0	36	-1.0	-52.50	327.33	9.69	-42.81
COCC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1	REAL300018402807	0	40	-1.0	-53.46	344.26	8.25	-45.21
COCC(CC(C)(C)C)NC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402808	0	45	-1.0	-53.50	352.61	8.53	-44.97
CSC1=CC=C(NCC2=CC3=CC=CC(F)=C3N=C2)C=C1C(=O)[O-]	REAL300018402809	0	38	-1.0	-59.11	336.61	8.96	-50.15
CSC1=CC=C(NCC2=CC3=CC=CN=C3C(C)=C2)C=C1C(=O)[O-]	REAL300018402810	0	41	-1.0	-56.14	350.43	9.72	-46.42
CSC1=CC=C(NC2CCCC(C(C)C)C2)C=C1C(=O)[O-]	REAL300018402811	0	45	-1.0	-52.34	341.51	10.13	-42.21
CCCOC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1C	REAL300018402812	0	46	-1.0	-53.38	382.12	10.29	-43.09
COC1=C(C)C=NC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C1C	REAL300018402813	0	42	-1.0	-55.50	351.65	7.30	-48.20
COC1=CC2=CC=CC=C2C=C1CNC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402814	0	43	-1.0	-55.41	363.45	10.13	-45.28
CSC1=CC=C(NC2CCCCC23CCCC3)C=C1C(=O)[O-]	REAL300018402815	0	46	-1.0	-52.14	342.99	10.62	-41.52
CSC1=CC=C(NCC2=CC=C(S(C)(=O)=O)S2)C=C1C(=O)[O-]	REAL300018402816	0	36	-1.0	-62.27	342.28	5.19	-57.08
CSC1=CC=C(NCC2=C3N=CC(Br)=CN3N=C2)C=C1C(=O)[O-]	REAL300018402817	0	35	-1.0	-57.15	333.10	8.05	-49.10
CSC1=CC=C(NCC2=CC=C(C3=CC=C(C(C)(C)C)C=C3)O2)C=C1C(=O)[O-]	REAL300018402818	0	52	-1.0	-55.30	425.55	12.75	-42.55
CSC1=CC=C(NCC2=CC=CC(F)=C2N)C=C1C(=O)[O-]	REAL300018402819	0	35	-1.0	-53.26	306.56	6.54	-46.72
CSC1=CC=C(NC2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C=C1C(=O)[O-]	REAL300018402820	0	52	0.0	-80.34	402.14	12.00	-68.34
CSC1=CC=C(NC2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C=C1C(=O)[O-]	REAL300018402820	1	52	0.0	-80.27	402.08	11.99	-68.28
CCC(C)CN(C)C1=CC=C(F)C=C1CNC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402821	0	53	-1.0	-53.58	414.51	12.02	-41.56
CCCCCN(C)C1=CC=C(F)C=C1CNC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402822	0	53	-1.0	-53.15	432.13	11.48	-41.67
CSC1=CC=C(NCC2=CC=C(C(F)F)C=C2)C=C1C(=O)[O-]	REAL300018402823	0	36	-1.0	-54.28	321.37	9.39	-44.89
CSC1=CC=C(NCC2=CC3=CC(Cl)=CN=C3O2)C=C1C(=O)[O-]	REAL300018402824	0	35	-1.0	-56.90	328.61	6.48	-50.42
CSC1=CC=C(NCC2=CC=CC3=C2CCC3)C=C1C(=O)[O-]	REAL300018402825	0	40	-1.0	-52.64	333.41	10.34	-42.30
CSC1=CC=C(NCC2=CN(C)N=C2[N+](=O)[O-])C=C1C(=O)[O-]	REAL300018402826	0	35	-1.0	-64.44	319.04	7.86	-56.58
CSC1=CC=C(NCC2=NC(Cl)=CS2)C=C1C(=O)[O-]	REAL300018402827	0	29	-1.0	-54.56	290.96	6.08	-48.48
COC1=NSC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C1	REAL300018402828	0	33	-1.0	-54.16	306.51	4.44	-49.72
CSC1=CC=C(NCC2=CN=C3C=CC(Br)=CN23)C=C1C(=O)[O-]	REAL300018402829	0	36	-1.0	-55.47	337.32	9.56	-45.91
CSC1=CC=C(NCC2=NC=CC3=CC=CC=C32)C=C1C(=O)[O-]	REAL300018402830	0	38	-1.0	-55.90	326.93	8.81	-47.09
COC1=CC=CC(Cl)=C1CNC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402831	0	37	-1.0	-54.66	331.40	8.29	-46.37
CSC1=CC=C(NCC2=CN=C(C)N2C2=CC=CC=C2)C=C1C(=O)[O-]	REAL300018402832	0	43	-1.0	-55.56	368.22	10.79	-44.77
CCN(C1=CC=CC=C1)C1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1	REAL300018402833	0	51	-1.0	-54.24	424.01	13.29	-40.95
CCCN1N=C(C)C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C1C	REAL300018402834	0	45	-1.0	-55.61	373.36	8.87	-46.74
CCN(CC)C1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1F	REAL300018402835	0	47	-1.0	-54.11	389.66	9.69	-44.42
CCOC1CC(NC2=CC=C(SC)C(C(=O)[O-])=C2)C12CCCC2	REAL300018402836	0	47	-1.0	-51.53	369.44	9.53	-42.00
COC1=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C(SC)C=C1OC	REAL300018402837	0	45	-1.0	-56.42	385.52	8.63	-47.79
CSC1=CC=C(NC2CCN(C3=CC=C(N(C)C)C=C3)CC2)C=C1C(=O)[O-]	REAL300018402838	0	53	-1.0	-53.53	411.00	9.43	-44.10
CSC1=CC=C(NC(C)CCC2=CC=CC=C2[N+](=O)[O-])C=C1C(=O)[O-]	REAL300018402839	0	44	-1.0	-55.26	370.04	11.29	-43.97
CSC1=CC=C(NC2CCCC23CCCC3)C=C1C(=O)[O-]	REAL300018402840	0	43	-1.0	-51.63	325.31	10.20	-41.43
CCCC(CNC1=CC=C(SC)C(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300018402841	0	45	-1.0	-51.53	367.82	11.30	-40.23
CSC1=CC=C(NC2CC(C)CC(C3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300018402842	0	49	-1.0	-54.19	370.15	12.52	-41.67
CSC1=CC=C(NCC2=CN=C(C3CC3)O2)C=C1C(=O)[O-]	REAL300018402843	0	36	-1.0	-55.51	317.91	5.82	-49.69
CSC1=CC=C(NCC2=CC(F)=CC=C2OC(C)C)C=C1C(=O)[O-]	REAL300018402844	0	43	-1.0	-54.31	363.80	9.48	-44.83
CSC1=CC=C(NCC2=NC3=CC=C(F)C=C3S2)C=C1C(=O)[O-]	REAL300018402845	0	35	-1.0	-54.46	327.27	8.03	-46.43
CSC1=CC=C(NCC2=CC(F)=CC=C2OC(F)F)C=C1C(=O)[O-]	REAL300018402846	0	37	-1.0	-54.40	333.79	8.20	-46.20
COC1=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=CC2=CC=CC=C21	REAL300018402847	0	43	-1.0	-54.94	363.67	10.13	-44.81
CCOC1=CN=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C1	REAL300018402848	0	39	-1.0	-54.94	335.48	6.92	-48.02
CCOC1=CC(F)=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C1	REAL300018402849	0	40	-1.0	-53.73	346.96	8.81	-44.92
COC1=CC=C(C(C)CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1	REAL300018402850	0	43	-1.0	-53.13	355.77	9.15	-43.98
CSC1=CC=C(NCC2=CC(C3CC3)=NN2C)C=C1C(=O)[O-]	REAL300018402851	0	40	-1.0	-55.34	341.52	8.16	-47.18
CSC1=CC=C(NC2CC[N@@H+]3CCCC3C2)C=C1C(=O)[O-]	REAL300018402852	0	43	0.0	-76.91	331.91	9.03	-67.88
CSC1=CC=C(NC2CC[N@H+]3CCCC3C2)C=C1C(=O)[O-]	REAL300018402852	1	43	0.0	-76.66	331.65	9.06	-67.60
CSC1=CC=C(NC2CCC3(CCCCC3)CC2)C=C1C(=O)[O-]	REAL300018402853	0	49	-1.0	-51.12	358.56	10.59	-40.53
CSC1=CC=C(NC(C)C(C)C2=CC=CC=C2)C=C1C(=O)[O-]	REAL300018402854	0	42	-1.0	-53.79	343.74	10.44	-43.35
CSC1=CC=C(NC2CC3=C(C2)C2=CC=CC=C2N3)C=C1C(=O)[O-]	REAL300018402855	0	41	-1.0	-54.24	343.16	9.77	-44.47
CSC1=CC=C(NC2C[N@H+](CC3=CC=CC=C3)CC2C)C=C1C(=O)[O-]	REAL300018402856	0	49	0.0	-78.85	385.72	11.80	-67.05
CSC1=CC=C(NC2C[N@@H+](CC3=CC=CC=C3)CC2C)C=C1C(=O)[O-]	REAL300018402856	1	49	0.0	-80.06	386.75	11.83	-68.23
COC1=CC=CC2=C(CNC3=CC=C(SC)C(C(=O)[O-])=C3)C=CC=C12	REAL300018402857	0	43	-1.0	-55.04	360.40	9.98	-45.06
CSC1=CC=C(NCC2=CC=NN2CC2CC2)C=C1C(=O)[O-]	REAL300018402858	0	40	-1.0	-54.54	343.28	8.52	-46.02
CSC1=CC=C(NC(C)CCC2=CC=CN=C2)C=C1C(=O)[O-]	REAL300018402859	0	41	-1.0	-55.80	345.28	9.12	-46.68
CSC1=CC=C(NCC2=CC=CC(C(C)C)=C2)C=C1C(=O)[O-]	REAL300018402860	0	42	-1.0	-52.30	349.41	10.44	-41.86
CSC1=CC=C(NCC2=CC=C(S(N)(=O)=O)O2)C=C1C(=O)[O-]	REAL300018402861	0	35	-1.0	-62.54	326.55	1.66	-60.88
CSC1=CC=C(NC2CC=C(C3=CC=C(F)C=C3)CC2)C=C1C(=O)[O-]	REAL300018402862	0	44	-1.0	-52.50	369.35	11.72	-40.78
CSC1=CC=C(NC2CCC3(CCOCC3)CC2)C=C1C(=O)[O-]	REAL300018402863	0	47	-1.0	-52.43	350.16	8.24	-44.19
COC1=CN=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C1C	REAL300018402864	0	39	-1.0	-54.84	330.06	6.58	-48.26
CSC1=CC=C(NCC2=CC=CC(Cl)=C2N)C=C1C(=O)[O-]	REAL300018402865	0	35	-1.0	-52.53	315.48	7.02	-45.51
CSC1=CC=C(NCCC2=CC=C(F)C=C2Cl)C=C1C(=O)[O-]	REAL300018402866	0	36	-1.0	-52.53	330.85	9.78	-42.75
CSC1=CC=C(NCC2=CC3=CN=CC=C3O2)C=C1C(=O)[O-]	REAL300018402867	0	35	-1.0	-56.07	311.80	7.30	-48.77
CSC1=CC=C(NCC2=CC=C(C(F)(F)F)S2)C=C1C(=O)[O-]	REAL300018402868	0	33	-1.0	-52.79	320.06	8.82	-43.97
CSC1=CC=C(NCC2=CC3=C(C)C=CC=C3N2)C=C1C(=O)[O-]	REAL300018402869	0	40	-1.0	-54.68	342.03	9.09	-45.59
CCOC1CCC(NC2=CC=C(SC)C(C(=O)[O-])=C2)CC1	REAL300018402870	0	43	-1.0	-51.71	344.34	8.08	-43.63
CSC1=CC=C(NCC2=CSC(C(F)(F)F)=C2)C=C1C(=O)[O-]	REAL300018402871	0	33	-1.0	-53.10	319.81	8.65	-44.45
CCCOC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C(C)=C1	REAL300018402872	0	46	-1.0	-53.36	379.16	10.27	-43.09
COC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1OC1CC1	REAL300018402873	0	45	-1.0	-56.24	378.98	9.39	-46.85
CSC1=CC=C(NC2CCC3(CCCC3)CC2)C=C1C(=O)[O-]	REAL300018402874	0	46	-1.0	-51.15	347.80	10.22	-40.93
CSC1=CC=C(NCC2=CC=C(C(F)F)N=C2)C=C1C(=O)[O-]	REAL300018402875	0	35	-1.0	-54.52	318.61	7.60	-46.92
CSC1=CC=C(NC2CCC3=CC=CC=C3CC2)C=C1C(=O)[O-]	REAL300018402876	0	43	-1.0	-52.82	341.69	10.66	-42.16
CSC1=CC=C(NCC2=NC=C(Br)S2)C=C1C(=O)[O-]	REAL300018402877	0	29	-1.0	-52.80	295.67	6.39	-46.41
CCC1(C)CCC(NC2=CC=C(SC)C(C(=O)[O-])=C2)CC1	REAL300018402878	0	45	-1.0	-52.48	333.74	9.78	-42.70
CSC1=CC=C(NC2CCCC3=CC=CC=C3C2)C=C1C(=O)[O-]	REAL300018402879	0	43	-1.0	-51.84	343.87	10.76	-41.08
CSC1=CC=C(NCC2=CN(C)N=C2C(F)F)C=C1C(=O)[O-]	REAL300018402880	0	36	-1.0	-58.40	325.58	7.11	-51.29
CSC1=CC=C(NC(C)C2CCCCCC2)C=C1C(=O)[O-]	REAL300018402881	0	45	-1.0	-51.59	334.58	9.80	-41.79
CSC1=CC=C(NC(C)C2=CC=C(C3=CC=CC=C3)C=N2)C=C1C(=O)[O-]	REAL300018402882	0	45	-1.0	-58.53	376.02	11.07	-47.46
CCC1(CC)CCC(NC2=CC=C(SC)C(C(=O)[O-])=C2)CC1	REAL300018402883	0	48	-1.0	-51.17	352.79	9.97	-41.20
CSC1=CC=C(NCC2=CC=CC3=C2CCOC3)C=C1C(=O)[O-]	REAL300018402884	0	41	-1.0	-54.50	339.00	8.43	-46.07
CSC1=CC=C(NCC2CC2C2=CC=C(F)C=C2)C=C1C(=O)[O-]	REAL300018402885	0	40	-1.0	-52.50	339.24	10.46	-42.04
CSC1=CC=C(NC(C)CC2=COC3=CC=CC=C23)C=C1C(=O)[O-]	REAL300018402886	0	42	-1.0	-57.43	357.38	10.40	-47.03
CSC1=CC=C(NCC2=CC=CC(S(N)(=O)=O)=C2)C=C1C(=O)[O-]	REAL300018402887	0	38	-1.0	-61.77	343.37	3.47	-58.30
CCCN1N=CC=C1CNC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402888	0	39	-1.0	-54.25	332.33	7.74	-46.51
CSC1=CC=C(NCC2=CC3=CC=C(C)C=C3N2)C=C1C(=O)[O-]	REAL300018402889	0	40	-1.0	-54.68	342.45	9.10	-45.58
CSC1=CC=C(NCC2=C3CCCN3N=C2)C=C1C(=O)[O-]	REAL300018402890	0	37	-1.0	-56.75	315.67	7.11	-49.64
CSC1=CC=C(NCC2=NN3CCCC3=C2)C=C1C(=O)[O-]	REAL300018402891	0	37	-1.0	-58.66	315.73	7.02	-51.64
CSC1=CC=C(NCC2=NC=C(C(F)(F)F)S2)C=C1C(=O)[O-]	REAL300018402892	0	32	-1.0	-53.18	314.83	6.83	-46.35
CSC1=CC=C(NCC2=CC=CC(F)=C2OC(F)F)C=C1C(=O)[O-]	REAL300018402893	0	37	-1.0	-56.44	333.83	8.21	-48.23
CSC1=CC=C(NCC2=C(C)C=CC([N+](=O)[O-])=C2C)C=C1C(=O)[O-]	REAL300018402894	0	41	-1.0	-56.18	348.44	10.17	-46.01
CSC1=CC=C(NC2CCCCC(C3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300018402895	0	49	-1.0	-52.50	378.24	11.97	-40.53
CSC1=CC=C(NCC2=CC3=CC=CN=C3O2)C=C1C(=O)[O-]	REAL300018402896	0	35	-1.0	-59.78	311.84	5.99	-53.79
CSC1=CC=C(NCC2=CC=C(C3=CC(C)=CC(C)=C3)C=C2)C=C1C(=O)[O-]	REAL300018402897	0	49	-1.0	-54.26	406.22	13.26	-41.00
CSC1=CC=C(NC2CCCC2C2=CC=C(Cl)C=C2)C=C1C(=O)[O-]	REAL300018402898	0	43	-1.0	-54.95	360.68	11.82	-43.13
CSC1=CC=C(NCC2=CC=C(N3C=NC=N3)C(C)=C2)C=C1C(=O)[O-]	REAL300018402899	0	42	-1.0	-57.52	358.12	11.97	-45.55
CCC1CCCC(NC2=CC=C(SC)C(C(=O)[O-])=C2)CC1	REAL300018402900	0	45	-1.0	-51.16	339.11	9.77	-41.39
CSC1=CC=C(NC2CCCC(C)(C)CC2)C=C1C(=O)[O-]	REAL300018402901	0	45	-1.0	-51.16	338.38	9.48	-41.68
CSC1=CC=C(NC2CCCC(C(C)(C)C)CC2)C=C1C(=O)[O-]	REAL300018402902	0	51	-1.0	-51.01	369.89	10.54	-40.47
CSC1=CC=C(NCC2=CC3=CC(F)=CC=C3O2)C=C1C(=O)[O-]	REAL300018402903	0	36	-1.0	-54.80	323.49	9.10	-45.70
CSC1=CC=C(NCC2=CC=C(OCC(F)F)C=C2)C=C1C(=O)[O-]	REAL300018402904	0	40	-1.0	-57.78	353.56	9.07	-48.71
CSC1=CC=C(NCC2=CC3=C(C=C2OC(F)F)OCO3)C=C1C(=O)[O-]	REAL300018402905	0	40	-1.0	-57.02	353.42	6.80	-50.22
COC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C(Br)=C1	REAL300018402906	0	37	-1.0	-54.47	337.13	8.31	-46.16
COCC1=CC=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C1	REAL300018402907	0	40	-1.0	-53.45	344.26	8.24	-45.21
CSC1=CC=C(NCC2=CN(C3=CC=C(Cl)C=C3)N=C2C)C=C1C(=O)[O-]	REAL300018402908	0	43	-1.0	-56.19	386.08	10.81	-45.38
CSC1=CC=C(NCC2=CSC(CN(C)C)=N2)C=C1C(=O)[O-]	REAL300018402909	0	40	-1.0	-55.62	350.41	5.00	-50.62
CSC1=CC=C(NCC2=CC=C(SC3=CC=CC=C3)C=C2)C=C1C(=O)[O-]	REAL300018402910	0	44	-1.0	-54.12	389.79	12.62	-41.50
CSC1=CC=C(NCC2=CC(C)=C(C)C=C2OC(F)F)C=C1C(=O)[O-]	REAL300018402911	0	43	-1.0	-55.40	365.78	9.34	-46.06
CCC(CC1=CC=C(OC)C(OC)=C1)NC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402912	0	50	-1.0	-58.74	407.81	10.24	-48.50
CSC1=CC=C(NCCC2=CC=C(C)C=C2)C=C1C(=O)[O-]	REAL300018402913	0	39	-1.0	-51.98	332.10	9.98	-42.00
COC1=CC(C)=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1OC	REAL300018402914	0	44	-1.0	-55.53	365.03	8.43	-47.10
CSC1=CC=C(NCC2=CC=CC=C2C2CC2)C=C1C(=O)[O-]	REAL300018402915	0	40	-1.0	-52.52	334.57	10.57	-41.95
CSC1=CC=C(NCC2=CC(Cl)=CC(Cl)=C2[N+](=O)[O-])C=C1C(=O)[O-]	REAL300018402916	0	35	-1.0	-56.52	351.27	10.37	-46.15
CSC1=CC=C(NCC2=CC(Br)=C(C)S2)C=C1C(=O)[O-]	REAL300018402917	0	33	-1.0	-52.05	321.78	9.01	-43.04
CSC1=CC=C(NCCC2=CC=C(F)C=C2F)C=C1C(=O)[O-]	REAL300018402918	0	36	-1.0	-53.08	322.56	9.40	-43.68
CSC1=CC=C(NCCC2=CC(C)=CC(C)=C2)C=C1C(=O)[O-]	REAL300018402919	0	42	-1.0	-51.94	353.51	10.62	-41.32
CSC1=CC=C(NCC2=CNN=C2C2=CC=CC(Cl)=C2)C=C1C(=O)[O-]	REAL300018402920	0	40	-1.0	-58.66	359.54	9.53	-49.13
CSC1=CC=C(NC2CCCCC2C2=CC=CC=C2Cl)C=C1C(=O)[O-]	REAL300018402921	0	46	-1.0	-51.00	372.10	12.84	-38.16
COC1=CC=C(CC(C)NC2=CC=C(SC)C(C(=O)[O-])=C2)C(C)=C1OC	REAL300018402922	0	50	-1.0	-57.95	404.41	9.88	-48.07
COC1=CC=C(N2C=C(CNC3=CC=C(SC)C(C(=O)[O-])=C3)C=N2)C=C1	REAL300018402923	0	44	-1.0	-57.75	377.51	9.02	-48.73
CSC1=CC=C(NC(C)CCC2=CSC=C2)C=C1C(=O)[O-]	REAL300018402924	0	39	-1.0	-53.09	340.43	9.83	-43.26
COCCC1=CC=C(OCC(C)NC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1	REAL300018402925	0	50	-1.0	-55.80	413.10	9.44	-46.36
CCC(CC1=CC=C(Br)C=C1)NC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402926	0	42	-1.0	-55.77	371.39	11.70	-44.07
CSC1=CC=C(NCC2=CN(C3=CC=CC=C3Cl)N=C2C)C=C1C(=O)[O-]	REAL300018402927	0	43	-1.0	-58.97	381.46	10.98	-47.99
CSC1=CC=C(NCC2=CC=C(N(C)CC3=CC=CS3)C=C2)C=C1C(=O)[O-]	REAL300018402928	0	48	-1.0	-55.12	411.08	11.94	-43.18
CSC1=CC=C(NCC2=C(F)C=NC=C2Br)C=C1C(=O)[O-]	REAL300018402929	0	32	-1.0	-52.14	307.89	7.28	-44.86
CSC1=CC=C(NC2CCCC(C3=CC=C(Cl)C=C3)C2)C=C1C(=O)[O-]	REAL300018402930	0	46	-1.0	-53.65	379.58	12.37	-41.28
CSC1=CC=C(NC2CCCC2C2=CC=C(C(F)(F)F)C=C2)C=C1C(=O)[O-]	REAL300018402931	0	46	-1.0	-53.82	388.23	12.03	-41.79
CSC1=CC=C(NCC2=CNN=C2C2=CSC=C2)C=C1C(=O)[O-]	REAL300018402932	0	37	-1.0	-56.53	334.00	7.97	-48.56
CSC1=CC=C(NCC2=CC(C3=CC=CC=N3)=NN2)C=C1C(=O)[O-]	REAL300018402933	0	39	-1.0	-58.37	345.38	6.75	-51.62
CSC1=CC=C(NC(C)CC2=CN(C)N=C2)C=C1C(=O)[O-]	REAL300018402934	0	39	-1.0	-55.77	332.11	7.85	-47.92
CSC1=CC=C(NCC2=CN=C3C(=C2)C=NN3C)C=C1C(=O)[O-]	REAL300018402935	0	38	-1.0	-58.08	333.50	7.65	-50.43
CSC1=CC=C(NC(C)CCC2=CC=C(F)C=C2F)C=C1C(=O)[O-]	REAL300018402936	0	42	-1.0	-52.05	362.40	10.99	-41.06
CSC1=CC=C(NCC2=C(Cl)C=CC=C2SC(C)C)C=C1C(=O)[O-]	REAL300018402937	0	43	-1.0	-54.18	378.28	11.21	-42.97
CSC1=CC=C(NCC2=CC=C(Br)C=C2SC)C=C1C(=O)[O-]	REAL300018402938	0	37	-1.0	-53.05	348.14	10.02	-43.03
CSC1=CC=C(NCC(C)(C)C[N@H+](C)CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300018402939	0	54	0.0	-82.04	407.45	12.41	-69.63
CSC1=CC=C(NCC(C)(C)C[N@@H+](C)CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300018402939	1	54	0.0	-82.01	410.38	12.53	-69.48
CCC(CC1=CC=C(C(F)(F)F)C=C1)NC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402940	0	45	-1.0	-57.02	388.83	12.08	-44.94
COCC(CC1CCOCC1)NC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402941	0	47	-1.0	-54.45	373.22	7.08	-47.37
CSC1=CC=C(NCCCC2=CN(C)N=C2)C=C1C(=O)[O-]	REAL300018402942	0	39	-1.0	-57.11	335.01	7.86	-49.25
CSC1=CC=C(NC2CCCC2C2=CC=CC=C2Cl)C=C1C(=O)[O-]	REAL300018402943	0	43	-1.0	-52.29	358.55	11.89	-40.40
CSC1=CC=C(NCC2=CN=C(N3CCN(C)CC3)N=C2)C=C1C(=O)[O-]	REAL300018402944	0	48	-1.0	-56.49	392.56	6.80	-49.69
CSC1=CC=C(NCC2=CN=C(N3CC[NH+](C)CC3)N=C2)C=C1C(=O)[O-]	REAL300018402944	1	49	0.0	-79.54	395.46	9.17	-70.37
CSC1=CC=C(NC2CC=C(C3=CC=C(Cl)C=C3)CC2)C=C1C(=O)[O-]	REAL300018402945	0	44	-1.0	-51.92	379.66	12.17	-39.75
CSC1=CC=C(NCC2=C(C3CC3)N(C3=CC=CC=C3)N=N2)C=C1C(=O)[O-]	REAL300018402946	0	46	-1.0	-59.25	382.09	10.34	-48.91
CSC1=CC=C(NCC2=NC3=CC(C(F)(F)F)=CC=C3N2C)C=C1C(=O)[O-]	REAL300018402947	0	42	-1.0	-57.82	375.04	9.86	-47.96
CSC1=CC=C(NC2CCCC2C2=CC=CC(C(F)(F)F)=C2)C=C1C(=O)[O-]	REAL300018402948	0	46	-1.0	-55.01	382.74	12.27	-42.74
CSC1=CC=C(NCC2=NC3=C(CC(C)CC3)S2)C=C1C(=O)[O-]	REAL300018402949	0	42	-1.0	-54.27	358.51	8.87	-45.40
CCC1=CN=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)S1	REAL300018402950	0	35	-1.0	-53.83	317.38	7.23	-46.60
CSC1=CC=C(NCC2=CC=CC=C2N2CCCCC2)C=C1C(=O)[O-]	REAL300018402951	0	48	-1.0	-52.86	385.22	10.40	-42.46
CSC1=CC=C(NC2CCC3COCCC3C2)C=C1C(=O)[O-]	REAL300018402952	0	44	-1.0	-52.91	338.41	8.34	-44.57
CSC1=CC=C(NC2CC3(C2)COC(C)(C)C3)C=C1C(=O)[O-]	REAL300018402953	0	44	-1.0	-52.87	352.44	8.19	-44.68
CSC1=CC=C(NC2CC3(C2)COC(C)C3)C=C1C(=O)[O-]	REAL300018402954	0	41	-1.0	-53.03	331.75	7.51	-45.52
CSC1=CC=C(NC2CCOC3=CC=CC=C3C2)C=C1C(=O)[O-]	REAL300018402955	0	41	-1.0	-52.41	336.09	8.96	-43.45
CSC1=CC=C(NC2CCCC3=C(C=CS3)C2)C=C1C(=O)[O-]	REAL300018402956	0	40	-1.0	-51.39	336.48	9.92	-41.47
CSC1=CC=C(NCC2=C3C(=CC=C2)N=CN3C)C=C1C(=O)[O-]	REAL300018402957	0	39	-1.0	-56.43	329.67	9.96	-46.47
COC1=CC=C(C)C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C1	REAL300018402958	0	40	-1.0	-53.86	335.81	8.53	-45.33
CSC1=CC=C(NCC2=NOC(C3CCC3)=C2)C=C1C(=O)[O-]	REAL300018402959	0	39	-1.0	-55.22	332.59	8.69	-46.53
CSC1=CC=C(NCC2=NOC(C3(C)CC3)=C2)C=C1C(=O)[O-]	REAL300018402960	0	39	-1.0	-54.99	336.76	8.65	-46.34
CCC1=CC=CC=C1CNC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300018402961	0	39	-1.0	-52.15	325.10	9.90	-42.25
CSC1=CC=C(NCC2=CC(C)=CC(F)=C2)C=C1C(=O)[O-]	REAL300018402962	0	36	-1.0	-53.13	317.01	9.26	-43.87
CSC1=CC=C(NCC2=CC=C(C)C(C)=C2C)C=C1C(=O)[O-]	REAL300018402963	0	42	-1.0	-52.59	341.05	10.35	-42.24
CSC1=CC=C(NCC2=CC=CC=C2C(C)(C)C)C=C1C(=O)[O-]	REAL300018402964	0	45	-1.0	-52.26	347.93	11.06	-41.20
CSC1=CC=C(NCC2=CN=C3CCCCCN23)C=C1C(=O)[O-]	REAL300018402965	0	43	-1.0	-55.81	345.27	8.91	-46.90
COC1=CC=C2SC(CNC3=CC=C(SC)C(C(=O)[O-])=C3)=CC2=C1	REAL300018402966	0	40	-1.0	-55.04	356.13	9.34	-45.70
CSC1=CC=C(NCC2=CON=C2C2CC2)C=C1C(=O)[O-]	REAL300018402967	0	36	-1.0	-55.16	317.47	8.11	-47.05
CSC1=CC=C(NCC2=CC(C3=CC=CC=C3)=NO2)C=C1C(=O)[O-]	REAL300018402968	0	39	-1.0	-57.28	344.16	9.68	-47.60
CCN1CCC2=CC(CNC3=CC=C(SC)C(C(=O)[O-])=C3)=CC=C21	REAL300018402969	0	45	-1.0	-53.28	366.09	9.02	-44.26
CSC1=CC=C(NC2CCC3(COC(C)(C)C3)CC2)C=C1C(=O)[O-]	REAL300018402970	0	50	-1.0	-53.49	378.57	9.04	-44.45
CSC1=CC=C(CNC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1Cl	REAL300018402971	0	37	-1.0	-54.32	344.42	9.99	-44.33
CSC1=CC=C(NCC2=CC=C(C3CC3)C(C)=C2)C=C1C(=O)[O-]	REAL300018402972	0	43	-1.0	-52.63	356.22	11.14	-41.49
COC1=CC=CC2=C1CCCC(NC1=CC=C(SC)C(C(=O)[O-])=C1)C2	REAL300018402973	0	47	-1.0	-52.58	371.83	10.15	-42.43
CCOC1=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=CC=N1	REAL300018402974	0	39	-1.0	-54.82	338.13	6.17	-48.65
CSC1=CC=C(NCC2=CC=C(C)C(C3CC3)=C2)C=C1C(=O)[O-]	REAL300018402975	0	43	-1.0	-52.75	356.22	11.14	-41.61
CSC1=CC=C(NCC2=CC=C(N3C=CC(C)=N3)C=C2C)C=C1C(=O)[O-]	REAL300018402976	0	46	-1.0	-58.09	386.59	11.01	-47.08
CSC1=CC=C(NCC2=CC=C(C(F)(F)C(F)(F)F)C=C2)C=C1C(=O)[O-]	REAL300018402977	0	39	-1.0	-52.86	360.39	10.40	-42.46
CSC1=CC=C(NCC2=CC=C(N3C=C(Cl)C=N3)C=C2C)C=C1C(=O)[O-]	REAL300018402978	0	43	-1.0	-55.85	381.86	10.93	-44.92
CSC1=CC=C(NCC2=CC=C(N3C=C(Cl)C(C)=N3)C=C2)C=C1C(=O)[O-]	REAL300018402979	0	43	-1.0	-56.30	386.11	10.80	-45.50
CSC1=CC=C(NC2CCCC2CC(C)C)C=C1C(=O)[O-]	REAL300018402980	0	45	-1.0	-51.54	352.97	10.13	-41.41
CSC1=CC=C(NCC2=CN=C(C3CCOCC3)O2)C=C1C(=O)[O-]	REAL300018402981	0	43	-1.0	-55.89	361.47	4.98	-50.91
CSC1=CC=C(NCC2=NOC(C3CC3)=C2)C=C1C(=O)[O-]	REAL300018402982	0	36	-1.0	-55.16	317.77	8.23	-46.93
CSC1=CC=C(NCC2=CC=C3OC(C)C(C)C3=C2)C=C1C(=O)[O-]	REAL300018402983	0	44	-1.0	-54.45	362.59	9.62	-44.83
CSC1=CC=C(NCC2=CC=C(C)C(OC(F)F)=C2)C=C1C(=O)[O-]	REAL300018402984	0	40	-1.0	-56.11	348.52	8.85	-47.26
CSC1=CC=C(NCC2=CC(C(C)C)=CC=C2O)C=C1C(=O)[O-]	REAL300018402985	0	43	-1.0	-52.25	359.45	7.62	-44.63
CSC1=CC=C(NCC2=C(C)C(C(F)(F)F)=NN2)C=C1C(=O)[O-]	REAL300018402986	0	36	-1.0	-54.87	328.87	6.43	-48.44
CSC1=CC=C(NC2CCC3(CCC3)CC2)C=C1C(=O)[O-]	REAL300018402987	0	43	-1.0	-51.24	333.98	9.73	-41.51
CSC1=CC=C(NCC2=CC=C(C)C(O)=C2)C=C1C(=O)[O-]	REAL300018402988	0	37	-1.0	-54.77	320.29	6.42	-48.35
CSC1=CC=C(NCC2=NC(C3CC3)=CS2)C=C1C(=O)[O-]	REAL300018402989	0	36	-1.0	-54.47	324.83	7.72	-46.75
CSC1=CC=C(NCC2=CN(CC3CC3)N=N2)C=C1C(=O)[O-]	REAL300018402990	0	39	-1.0	-59.78	338.73	7.41	-52.37
CSC1=CC=C(NCC2=CC=C3CCOC3=C2)C=C1C(=O)[O-]	REAL300018402991	0	38	-1.0	-55.03	325.05	8.37	-46.66
CSC1=CC=C(NCC2=NC3=C(CCCC3)N2)C=C1C(=O)[O-]	REAL300018402992	0	40	-1.0	-57.25	332.15	7.57	-49.68
CSC1=CC=C(NCC2=CC=C3COCCC3=C2)C=C1C(=O)[O-]	REAL300018402993	0	41	-1.0	-54.16	342.90	8.61	-45.55
CSC1=CC=C(NCC2=C(C)C=CC=C2F)C=C1C(=O)[O-]	REAL300018402994	0	36	-1.0	-53.82	311.51	9.06	-44.76
CSC1=CC=C(NCC2=CC=CC=C2C2CCC2)C=C1C(=O)[O-]	REAL300018402995	0	43	-1.0	-52.35	350.69	11.02	-41.33
CSC1=CC=C(NCC2=CN(C)N=C2C2CCOCC2)C=C1C(=O)[O-]	REAL300018402996	0	47	-1.0	-56.72	386.98	7.66	-49.06
CSC1=CC=C(NCC2=CN=CC(C3=CC=CN=C3)=C2)C=C1C(=O)[O-]	REAL300018402997	0	41	-1.0	-57.23	353.48	8.37	-48.86
CSC1=CC=C(NC2CC(COCC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300018402998	0	47	-1.0	-54.12	391.71	10.63	-43.49
CSC1=CC=CC(CNC2=CC=C(SC)C(C(=O)[O-])=C2)=C1	REAL300018402999	0	37	-1.0	-54.03	329.41	9.53	-44.50
CSC1=CC=C(NCC2=CC=NN2C(C)(C)C)C=C1C(=O)[O-]	REAL300018403000	0	42	-1.0	-53.81	340.01	8.44	-45.37
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)C=C1F	REAL300018405959	0	36	0.0	-35.18	338.24	10.72	-24.46
CC(C)=CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300018405961	0	42	0.0	-30.19	359.12	11.04	-19.15
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)=CC=C1F	REAL300018405962	0	36	0.0	-32.87	336.32	10.65	-22.22
O=C([O-])C([NH2+]CC1=C2NC=CC2=CC=C1)C1=CC=C(Br)C(Cl)=C1	REAL300018405963	0	37	0.0	-31.23	341.56	9.98	-21.25
CC1CC(C)CC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)C1	REAL300018405964	0	42	0.0	-31.90	351.30	10.58	-21.32
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)=CC(C)=C1	REAL300018405965	0	39	0.0	-30.56	354.35	11.34	-19.22
O=C([O-])C(NCC1=NC=CS1)C1=CC=C(Br)C(Cl)=C1	REAL300018405966	0	28	-1.0	-48.74	297.13	6.16	-42.58
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)CC1	REAL300018405967	0	45	0.0	-27.29	359.12	11.31	-15.98
O=C([O-])C([NH2+]CC1=CN=CN=C1)C1=CC=C(Br)C(Cl)=C1	REAL300018405968	0	31	0.0	-35.26	301.15	8.02	-27.24
O=C([O-])C(NCC1=CN=CN=C1)C1=CC=C(Br)C(Cl)=C1	REAL300018405968	1	30	-1.0	-39.92	300.65	6.94	-32.98
CC1CCCC1[NH2+]C(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300018405969	0	36	0.0	-31.05	313.77	9.43	-21.62
O=C([O-])C([NH2+]C1CCOCC1)C1=CC=C(Br)C(Cl)=C1	REAL300018405970	0	34	0.0	-30.85	300.11	6.94	-23.91
CC(C)CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300018405971	0	44	0.0	-30.66	369.01	11.16	-19.50
CCCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300018405972	0	41	0.0	-29.98	336.62	10.30	-19.68
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)S1	REAL300018405973	0	36	0.0	-28.36	345.13	10.70	-17.66
O=C([O-])C([NH2+]CC1=CCCOC1)C1=CC=C(Br)C(Cl)=C1	REAL300018405974	0	35	0.0	-31.44	316.57	7.78	-23.66
O=C([O-])C([NH2+]CC1=CC=C2OCCC2=C1)C1=CC=C(Br)C(Cl)=C1	REAL300018405975	0	38	0.0	-33.52	346.11	9.81	-23.71
O=C([O-])C([NH2+]CC1=CN=CS1)C1=CC=C(Br)C(Cl)=C1	REAL300018405976	0	29	0.0	-32.00	294.95	7.22	-24.78
O=C([O-])C(NCC1=CN=CS1)C1=CC=C(Br)C(Cl)=C1	REAL300018405976	1	28	-1.0	-40.14	295.91	6.13	-34.01
O=C([O-])C([NH2+]CC1=C2C=CNC2=CC=C1)C1=CC=C(Br)C(Cl)=C1	REAL300018405977	0	37	0.0	-29.90	341.38	10.00	-19.90
CN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300018405978	0	33	0.0	-30.91	309.74	9.09	-21.82
CN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300018405978	1	32	-1.0	-49.34	312.76	8.10	-41.24
O=C([O-])C([NH2+]CC1=CC=C2C=CNC2=C1)C1=CC=C(Br)C(Cl)=C1	REAL300018405979	0	37	0.0	-34.00	342.88	10.03	-23.97
CC1=NN(C)C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)=C1	REAL300018405980	0	36	0.0	-34.11	332.77	8.13	-25.98
CC1=NN(C)C(CNC(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)=C1	REAL300018405980	1	35	-1.0	-45.85	335.16	7.11	-38.74
CC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300018405981	0	36	0.0	-30.41	335.24	10.42	-19.99
O=C([O-])C(NCC1=CSC=N1)C1=CC=C(Br)C(Cl)=C1	REAL300018405982	0	28	-1.0	-44.68	296.96	6.03	-38.65
CN1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300018405983	0	33	0.0	-31.81	309.99	7.52	-24.29
CN1N=CC=C1CNC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300018405983	1	32	-1.0	-41.33	311.64	6.49	-34.84
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300018405984	0	36	0.0	-27.28	335.36	6.73	-20.55
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300018405984	1	35	-1.0	-47.59	337.18	5.65	-41.94
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)S1	REAL300018405985	0	32	0.0	-31.48	316.92	7.94	-23.54
CC1=NC=C(CNC(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)S1	REAL300018405985	1	31	-1.0	-45.83	319.30	6.91	-38.92
CC(CN1C=NC=N1)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300018405986	0	35	0.0	-42.06	322.81	10.06	-32.00
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)C=N1	REAL300018405987	0	34	0.0	-34.64	321.06	7.93	-26.71
CC1=NC=C(CNC(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)C=N1	REAL300018405987	1	33	-1.0	-43.70	322.72	6.97	-36.73
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)S1	REAL300018405988	0	35	0.0	-31.30	338.40	8.69	-22.61
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)S1	REAL300018405988	1	34	-1.0	-45.57	340.78	7.67	-37.90
O=C([O-])C([NH2+]CC1=CN=C2C=CC=CN12)C1=CC=C(Br)C(Cl)=C1	REAL300018405989	0	36	0.0	-32.34	336.44	10.39	-21.95
O=C([O-])C(NCC1=CN=C2C=CC=CN12)C1=CC=C(Br)C(Cl)=C1	REAL300018405989	1	35	-1.0	-46.63	337.86	9.37	-37.26
CCC1=NC(CNC(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)=CS1	REAL300018405990	0	34	-1.0	-50.71	340.36	7.51	-43.20
O=C([O-])C([NH2+]C1CCC(F)(F)CC1)C1=CC=C(Br)C(Cl)=C1	REAL300018405991	0	36	0.0	-33.00	321.26	9.48	-23.52
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)=C(C)S1	REAL300018405992	0	36	0.0	-29.59	338.69	10.47	-19.12
CC([NH2+]C(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1)C1CCCC1	REAL300018405993	0	39	0.0	-28.37	329.00	10.02	-18.35
C=CCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300018405994	0	39	0.0	-30.76	328.29	10.08	-20.68
CCN1C=CN=C1CNC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300018405995	0	35	-1.0	-53.27	329.36	8.37	-44.90
CCOCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300018405996	0	36	0.0	-26.65	322.21	7.69	-18.96
C=CCC(C)C(C)[NH2+]C(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300018405997	0	39	0.0	-29.64	330.61	9.95	-19.69
CN1C=CC(CNC(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)=N1	REAL300018405998	0	32	-1.0	-49.55	313.87	6.65	-42.90
CN1C=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)=N1	REAL300018405998	1	33	0.0	-29.23	313.09	7.69	-21.54
O=C([O-])C([NH2+]CC1=C2C=CC=CC2=NN1)C1=CC=C(Br)C(Cl)=C1	REAL300018405999	0	36	0.0	-35.46	336.47	8.56	-26.90
CC1=NSC(C[NH2+]C(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)=C1	REAL300018406000	0	32	0.0	-36.05	318.07	8.42	-27.63
CC1=NSC(CNC(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)=C1	REAL300018406000	1	31	-1.0	-39.66	317.72	7.31	-32.35
CC1=CC=C(CNC2=CC(C(=O)[O-])=CC3=CC=CN=C32)C=C1F	REAL300018408848	0	37	-1.0	-52.78	320.05	8.94	-43.84
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC(Cl)=CC=C2[N+](=O)[O-])=C1	REAL300018408850	0	36	-1.0	-57.74	331.77	9.42	-48.32
CC1(C)CC(NC2=CC(C(=O)[O-])=CC3=CC=CN=C32)CC(C)(C)C1	REAL300018408851	0	49	-1.0	-54.66	365.39	9.73	-44.93
O=C([O-])C1=CC2=CC=CN=C2C(NC2CCC3=CC(Br)=CC=C3C2)=C1	REAL300018408852	0	41	-1.0	-53.90	353.83	10.58	-43.32
CC(CCC1=CNC2=CC=CC=C12)NC1=CC(C(=O)[O-])=CC2=CC=CN=C21	REAL300018408853	0	47	-1.0	-57.44	386.44	10.66	-46.78
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC3=CC=CN=C32)C(Cl)=C1OC	REAL300018408854	0	42	-1.0	-56.20	369.69	7.98	-48.22
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=C(C3=CC=CS3)C=C2)=C1	REAL300018408855	0	41	-1.0	-53.45	360.69	10.85	-42.60
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC3=CC=CC=C3S2)=C1	REAL300018408856	0	37	-1.0	-53.97	330.72	9.76	-44.21
CC(C)OC1=CC=C(CNC2=CC(C(=O)[O-])=CC3=CC=CN=C32)C=C1	REAL300018408857	0	44	-1.0	-53.21	362.61	9.09	-44.12
CCCCCCCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC3=CC=CN=C32)C=C1	REAL300018408858	0	56	-1.0	-52.61	452.18	12.38	-40.23
CC(CNC1=CC(C(=O)[O-])=CC2=CC=CN=C21)CC1=CC=C(C(C)(C)C)C=C1	REAL300018408859	0	55	-1.0	-52.77	427.38	12.63	-40.14
CC1=CC(CNC2=CC(C(=O)[O-])=CC3=CC=CN=C32)=CC=C1F	REAL300018408860	0	37	-1.0	-51.35	320.05	8.93	-42.42
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=C3NC=CC3=CC=C2)=C1	REAL300018408861	0	38	-1.0	-54.04	324.70	8.23	-45.81
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CSC([N+](=O)[O-])=C2)=C1	REAL300018408862	0	33	-1.0	-53.15	313.38	8.02	-45.13
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=CC=C2N2CCOCC2)=C1	REAL300018408863	0	47	-1.0	-55.12	379.96	7.64	-47.48
CC(C)CC1=CC=C(CNC2=CC(C(=O)[O-])=CC3=CC=CN=C32)C=C1	REAL300018408864	0	46	-1.0	-52.94	374.53	10.91	-42.03
CC1=CC=C(C2=CC=CC(CNC3=CC(C(=O)[O-])=CC4=CC=CN=C43)=C2)C=C1	REAL300018408865	0	47	-1.0	-54.93	388.95	12.31	-42.62
CC1=CC(CNC2=CC(C(=O)[O-])=CC3=CC=CN=C32)=CC(C)=C1	REAL300018408866	0	40	-1.0	-53.44	336.14	9.55	-43.89
COC1=CC=C(Br)C(CNC2=CC(C(=O)[O-])=CC3=CC=CN=C32)=C1	REAL300018408867	0	38	-1.0	-54.87	341.05	8.10	-46.77
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC3=CC=CN=C32)C=C1[N+](=O)[O-]	REAL300018408868	0	40	-1.0	-57.62	348.85	8.96	-48.66
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC(Cl)=CC(Cl)=C2)=C1	REAL300018408869	0	34	-1.0	-50.09	326.79	9.24	-40.85
CC1=CC=CC(C)=C1CNC1=CC(C(=O)[O-])=CC2=CC=CN=C21	REAL300018408870	0	40	-1.0	-53.23	327.95	9.28	-43.95
CC1=CC=CC=C1C1=CC=CC(CNC2=CC(C(=O)[O-])=CC3=CC=CN=C32)=C1	REAL300018408871	0	47	-1.0	-54.54	389.40	12.31	-42.23
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=CC(OC(F)F)=C2)=C1	REAL300018408872	0	38	-1.0	-54.71	332.58	7.81	-46.90
CCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC3=CC=CN=C32)C=C1OCC	REAL300018408873	0	48	-1.0	-54.65	395.79	9.27	-45.38
CC(C)C1CCC(NC2=CC(C(=O)[O-])=CC3=CC=CN=C32)CC1	REAL300018408874	0	46	-1.0	-53.95	350.02	9.53	-44.42
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=C(Cl)C(C(F)(F)F)=C2)=C1	REAL300018408875	0	37	-1.0	-51.22	345.22	9.64	-41.58
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=C(F)C=C2Br)=C1	REAL300018408876	0	34	-1.0	-51.75	318.19	8.79	-42.96
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=C3OC(F)(F)OC3=C2)=C1	REAL300018408877	0	37	-1.0	-51.58	332.96	7.33	-44.25
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=NC3=CC=CC=C23)=C1	REAL300018408878	0	39	-1.0	-53.82	331.49	8.46	-45.36
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=CC(OC(F)(F)F)=C2)=C1	REAL300018408879	0	38	-1.0	-51.66	339.33	8.02	-43.64
CS(=O)(=O)C1=CC=C(CNC2=CC(C(=O)[O-])=CC3=CC=CN=C32)C=C1	REAL300018408880	0	40	-1.0	-59.27	354.01	5.75	-53.52
COC1=CC=CC=C1C1=CC=C(CNC2=CC(C(=O)[O-])=CC3=CC=CN=C32)C=C1	REAL300018408881	0	48	-1.0	-55.73	401.56	11.29	-44.44
CC(CCOCC1=CC=CC=C1)NC1=CC(C(=O)[O-])=CC2=CC=CN=C21	REAL300018408882	0	47	-1.0	-54.01	388.56	9.88	-44.13
O=C([O-])C1=CC2=CC=CN=C2C(NC2CC(C3=CC=C(Cl)C=C3)C2)=C1	REAL300018408883	0	41	-1.0	-52.50	353.39	10.63	-41.87
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)=C1	REAL300018408884	0	44	-1.0	-53.34	384.27	12.16	-41.18
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)=C1	REAL300018408885	0	44	-1.0	-53.96	384.27	12.15	-41.81
CC(C)CCCC(C)NC1=CC(C(=O)[O-])=CC2=CC=CN=C21	REAL300018408886	0	45	-1.0	-53.15	355.19	9.65	-43.50
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC3=CC=CN=C32)C2=CC=CC=C12	REAL300018408887	0	44	-1.0	-54.96	364.52	9.69	-45.27
CCC1=CC=C(CNC2=CC(C(=O)[O-])=CC3=CC=CN=C32)S1	REAL300018408888	0	37	-1.0	-52.69	326.92	8.90	-43.79
CN1C2=CC=CC=C2N=C1CNC1=CC(C(=O)[O-])=CC2=CC=CN=C21	REAL300018408889	0	40	-1.0	-56.46	340.59	8.56	-47.90
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=C3OCCC3=C2)=C1	REAL300018408890	0	39	-1.0	-53.57	329.22	8.06	-45.51
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CSC(Br)=C2)=C1	REAL300018408891	0	31	-1.0	-50.82	304.98	7.90	-42.92
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=CC=C2OCC2=CC=NC=C2)=C1	REAL300018408892	0	47	-1.0	-60.05	398.41	9.79	-50.26
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=CC=C2OCC2=CC=CN=C2)=C1	REAL300018408893	0	47	-1.0	-60.66	398.37	9.76	-50.90
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=C(N3CCCC3)N=C2)=C1	REAL300018408894	0	45	-1.0	-53.13	367.26	8.14	-44.99
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=C(N3CCCC3)[NH+]=C2)=C1	REAL300018408894	1	46	0.0	-62.93	365.77	8.29	-54.64
CS(=O)(=O)NC1=CC=CC(CNC2=CC(C(=O)[O-])=CC3=CC=CN=C32)=C1	REAL300018408895	0	42	-1.0	-64.44	370.59	4.85	-59.59
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=C3C=CNC3=CC=C2)=C1	REAL300018408896	0	38	-1.0	-57.51	324.51	8.25	-49.26
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=C3C=CNC3=C2)=C1	REAL300018408897	0	38	-1.0	-55.57	324.69	8.26	-47.31
CC(CC1=CC=CS1)NC1=CC(C(=O)[O-])=CC2=CC=CN=C21	REAL300018408898	0	37	-1.0	-54.00	323.72	8.85	-45.15
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=CC3=C2OC(F)(F)O3)=C1	REAL300018408899	0	37	-1.0	-56.84	332.90	7.32	-49.52
CC1=CC(F)=CC=C1CNC1=CC(C(=O)[O-])=CC2=CC=CN=C21	REAL300018408900	0	37	-1.0	-51.11	316.86	9.01	-42.10
CC1(C)CCC2=CC(CNC3=CC(C(=O)[O-])=CC4=CC=CN=C43)=CC=C2O1	REAL300018408901	0	48	-1.0	-54.01	383.95	10.05	-43.96
CC(CC(C)(C)C1=CC=CC=C1)NC1=CC(C(=O)[O-])=CC2=CC=CN=C21	REAL300018408902	0	49	-1.0	-53.66	375.98	11.73	-41.93
CN(C)C1=CC=CC=C1CNC1=CC(C(=O)[O-])=CC2=CC=CN=C21	REAL300018408903	0	42	-1.0	-54.75	346.80	8.07	-46.68
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=CC(C3=CC=CN=C3)=C2)=C1	REAL300018408904	0	43	-1.0	-57.16	362.56	9.87	-47.29
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=CC(C3=CC=NC=C3)=C2)=C1	REAL300018408905	0	43	-1.0	-55.36	362.75	9.88	-45.48
C[NH+]1CCN(C2=CC=C(CNC3=CC(C(=O)[O-])=CC4=CC=CN=C43)C=C2)CC1	REAL300018408906	0	52	0.0	-81.91	405.45	9.32	-72.59
CN1CCN(C2=CC=C(CNC3=CC(C(=O)[O-])=CC4=CC=CN=C43)C=C2)CC1	REAL300018408906	1	51	-1.0	-53.39	402.55	6.94	-46.45
CC1=NN(C)C(N2CCOCC2)=C1CNC1=CC(C(=O)[O-])=CC2=CC=CN=C21	REAL300018408907	0	50	-1.0	-55.80	395.44	6.07	-49.73
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=C(OC3=CN=CC=N3)C=C2)=C1	REAL300018408908	0	43	-1.0	-55.32	374.66	6.72	-48.60
O=C([O-])C1=CC2=CC=CN=C2C(NC2CCN(C3=CN=CC=N3)CC2)=C1	REAL300018408909	0	44	-1.0	-55.67	355.09	6.25	-49.42
O=C([O-])C1=CC2=CC=CN=C2C(NC2CC[NH+](CC3=CC=C(Cl)C=C3)CC2)=C1	REAL300018408910	0	50	0.0	-74.02	406.30	11.74	-62.28
O=C([O-])C1=CC2=CC=CN=C2C(NC2CCN(CC3=CC=C(Cl)C=C3)CC2)=C1	REAL300018408910	1	49	-1.0	-54.29	403.98	9.51	-44.78
O=C([O-])C1=CC2=CC=CN=C2C(NC2CC[NH+](CC3=CC=CC=C3Cl)CC2)=C1	REAL300018408911	0	50	0.0	-63.58	403.28	11.73	-51.85
O=C([O-])C1=CC2=CC=CN=C2C(NC2CCN(CC3=CC=CC=C3Cl)CC2)=C1	REAL300018408911	1	49	-1.0	-53.84	402.67	9.43	-44.41
O=C([O-])C1=CC2=CC=CN=C2C(NC2CC[NH+](CC3=CC=CC=N3)CC2)=C1	REAL300018408912	0	49	0.0	-66.35	385.20	9.39	-56.96
O=C([O-])C1=CC2=CC=CN=C2C(NC2CCN(CC3=CC=CC=N3)CC2)=C1	REAL300018408912	1	48	-1.0	-55.18	382.78	7.14	-48.04
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CN(C3=CC=C(F)C=C3)N=C2)=C1	REAL300018408913	0	41	-1.0	-53.85	358.57	9.50	-44.35
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CN(C3=CC=C(Cl)C=C3)N=C2)=C1	REAL300018408914	0	41	-1.0	-53.54	368.89	9.95	-43.59
CC(C)(C)N1C=C(CNC2=CC(C(=O)[O-])=CC3=CC=CN=C32)C=N1	REAL300018408915	0	43	-1.0	-54.56	356.09	8.04	-46.52
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=C(OCC(F)(F)F)C=C2)=C1	REAL300018408916	0	41	-1.0	-54.17	364.26	8.92	-45.25
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)=C1	REAL300018408917	0	54	0.0	-76.74	426.84	11.01	-65.73
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC(Cl)=CC=C2OC(F)F)=C1	REAL300018408918	0	38	-1.0	-53.45	348.24	8.35	-45.10
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CC=C(C3=CC=CC(Cl)=C3)S2)=C1	REAL300018408919	0	41	-1.0	-54.38	377.91	11.50	-42.88
O=C([O-])C1=CC2=CC=CN=C2C(NCC2=CNN=C2C2=CC=C3OCOC3=C2)=C1	REAL300018408920	0	44	-1.0	-57.42	372.97	7.40	-50.02
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CC([NH2+]C1CC(C)(C)CC(C)(C)C1)C1(C(=O)[O-])CCOCC1	REAL300018418465	0	55	0.0	-34.58	360.44	7.95	-26.63
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CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418467	0	53	0.0	-44.46	374.90	8.68	-35.78
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CC([NH2+]CC1=CC=C(C2=CC=CS2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418469	0	47	0.0	-43.30	361.65	9.53	-33.77
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CC(C[NH2+]C(C)C1(C(=O)[O-])CCOCC1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018418473	0	61	0.0	-40.79	427.22	11.26	-29.53
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CC(C)CC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1	REAL300018418477	0	52	0.0	-39.45	375.48	9.60	-29.85
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CC([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418481	0	40	0.0	-41.57	327.82	7.82	-33.75
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CC([NH2+]CC1=CNN=C1C1=CC=C(C(F)(F)F)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418484	0	50	0.0	-43.42	388.08	7.70	-35.72
CCOC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1OCC	REAL300018418485	0	54	0.0	-44.09	396.81	7.84	-36.25
CC([NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418486	0	43	0.0	-43.37	346.25	8.22	-35.15
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CC([NH2+]CC1=CC=C2OC(F)(F)OC2=C1)C1(C(=O)[O-])CCOCC1	REAL300018418488	0	43	0.0	-44.98	333.96	5.91	-39.07
CC([NH2+]CC1=CC=NC2=CC=CC=C12)C1(C(=O)[O-])CCOCC1	REAL300018418489	0	45	0.0	-46.53	330.74	7.17	-39.36
CC([NH2+]CC1=CC=CC(OC(F)(F)F)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418490	0	44	0.0	-40.43	340.35	6.60	-33.83
CC([NH2+]CC1=CC=C(S(C)(=O)=O)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418491	0	46	0.0	-52.45	354.97	4.43	-48.02
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1	REAL300018418492	0	54	0.0	-42.54	402.50	9.97	-32.57
CC(CCOCC1=CC=CC=C1)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418493	0	53	0.0	-38.43	385.00	8.28	-30.15
CC([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300018418494	0	47	0.0	-42.53	352.10	9.05	-33.48
CC([NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418495	0	50	0.0	-43.04	385.23	10.86	-32.18
CC([NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418496	0	50	0.0	-41.45	385.29	10.73	-30.72
CC([NH2+]CC1=CC=C(C2=CC=CC(C(F)(F)F)=C2)O1)C1(C(=O)[O-])CCOCC1	REAL300018418497	0	50	0.0	-46.15	393.64	9.69	-36.46
COC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C2=CC=CC=C12	REAL300018418498	0	50	0.0	-42.90	363.60	8.41	-34.49
CC([NH2+]CC1=NC2=CC=CC=C2N1C)C1(C(=O)[O-])CCOCC1	REAL300018418499	0	46	0.0	-49.01	340.77	7.15	-41.86
CC([NH2+]CC1=CC=C2OCCC2=C1)C1(C(=O)[O-])CCOCC1	REAL300018418500	0	45	0.0	-41.88	330.24	6.65	-35.23
CC([NH2+]CC1=CSC(Br)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418501	0	37	0.0	-41.30	305.95	6.57	-34.73
CC([NH2+]CC1=CC=CC=C1OCC1=CC=NC=C1)C1(C(=O)[O-])CCOCC1	REAL300018418502	0	53	0.0	-37.27	399.07	8.49	-28.78
COC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C(C2=CC=CC=C2)C=C1OC	REAL300018418503	0	58	0.0	-40.37	425.50	9.48	-30.89
CC([NH2+]CC1=CC=CC=C1OCC1=CC=CN=C1)C1(C(=O)[O-])CCOCC1	REAL300018418504	0	53	0.0	-36.69	399.05	8.49	-28.20
CC([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1(C(=O)[O-])CCOCC1	REAL300018418505	0	51	0.0	-43.93	368.27	6.71	-37.22
CC([NH2+]CC1=CC=CC(NS(C)(=O)=O)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418506	0	48	0.0	-51.02	366.78	3.57	-47.45
CC([NH2+]CC1=C2C=CNC2=CC=C1)C1(C(=O)[O-])CCOCC1	REAL300018418507	0	44	0.0	-38.81	325.35	6.82	-31.99
CC([NH2+]CC1=CC=C2C=CNC2=C1)C1(C(=O)[O-])CCOCC1	REAL300018418508	0	44	0.0	-42.08	325.72	6.83	-35.25
CC([NH2+]CC1=CC=CC2=C1OC(F)(F)O2)C1(C(=O)[O-])CCOCC1	REAL300018418509	0	43	0.0	-40.40	333.85	6.01	-34.39
CC([NH2+]CC1=CC=C2OC(C)(C)CCC2=C1)C1(C(=O)[O-])CCOCC1	REAL300018418510	0	54	0.0	-40.18	384.99	8.63	-31.55
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418511	0	55	0.0	-37.26	372.66	9.75	-27.51
CC([NH2+]CC1=CC=CC=C1N(C)C)C1(C(=O)[O-])CCOCC1	REAL300018418512	0	48	0.0	-34.64	347.38	6.94	-27.70
CC([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418513	0	49	0.0	-41.40	363.58	8.45	-32.95
CC([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418514	0	49	0.0	-43.00	363.77	8.46	-34.54
CC([NH2+]CC1=CC=C(N2CC[NH+](C)CC2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418515	0	58	1.0	-74.18	406.40	7.99	-66.19
CC([NH2+]CC1=CC=C(N2CCN(C)CC2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418515	1	57	0.0	-41.12	403.50	5.61	-35.51
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418516	0	56	0.0	-38.54	397.16	4.38	-34.16
CC([NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418517	0	49	0.0	-46.79	375.58	5.37	-41.42
CC([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418518	0	50	0.0	-42.52	352.04	4.64	-37.88
CC([NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418519	0	55	0.0	-40.66	400.18	7.72	-32.94
CC([NH2+]C1CCN(CC2=CC=CC=C2Cl)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418520	0	55	0.0	-36.16	402.40	8.06	-28.10
CC([NH2+]C1CCN(CC2=CC=CC=N2)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418521	0	54	0.0	-40.53	379.77	5.91	-34.62
CC([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)C1(C(=O)[O-])CCOCC1	REAL300018418522	0	47	0.0	-43.45	359.59	8.08	-35.37
CC1=NN(C2=CC=C(Cl)C=C2)C(C)=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418523	0	53	0.0	-44.74	407.52	9.43	-35.31
CC([NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1(C(=O)[O-])CCOCC1	REAL300018418524	0	47	0.0	-43.09	369.91	8.53	-34.56
CC1=NN(C2=CC=C(F)C=C2F)C(C)=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418525	0	53	0.0	-45.77	405.25	9.24	-36.53
CC([NH2+]CC1=CN(C(C)(C)C)N=C1)C1(C(=O)[O-])CCOCC1	REAL300018418526	0	49	0.0	-39.72	357.13	6.62	-33.10
CC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CC(C)=C1OCC1=CC=CC=N1	REAL300018418527	0	59	0.0	-43.00	440.18	9.90	-33.10
CC([NH2+]CC1=C(Cl)C=CC=C1N1CC[NH+](C)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418528	0	58	1.0	-61.41	422.87	8.97	-52.44
CC([NH2+]CC1=C(Cl)C=CC=C1N1CCN(C)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418528	1	57	0.0	-34.85	418.03	6.71	-28.14
CC([NH2+]CC1=CC=CC=C1N(C)C1CC[NH+](C)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418529	0	64	1.0	-81.59	442.54	9.85	-71.74
CC([NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418530	0	47	0.0	-44.12	365.22	7.61	-36.51
CC([NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418531	0	60	1.0	-73.18	426.08	9.89	-63.29
CC([NH2+]CC1=CC(Cl)=CC=C1OC(F)F)C1(C(=O)[O-])CCOCC1	REAL300018418532	0	44	0.0	-41.92	348.91	7.08	-34.84
CC([NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1)C1(C(=O)[O-])CCOCC1	REAL300018418533	0	47	0.0	-44.38	378.87	10.20	-34.18
CC([NH2+]CC1=CNN=C1C1=CC=C2OCOC2=C1)C1(C(=O)[O-])CCOCC1	REAL300018418534	0	50	0.0	-43.22	376.51	5.40	-37.82
COC1=CC=CC(C2=NNC=C2C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418535	0	51	0.0	-46.86	379.91	6.03	-40.83
COC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CC=C1OCC(F)(F)F	REAL300018418536	0	51	0.0	-47.53	394.53	7.39	-40.14
CC([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1(C(=O)[O-])CCOCC1	REAL300018418537	0	50	0.0	-48.47	363.31	6.78	-41.69
CC([NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418538	0	53	0.0	-44.86	400.44	8.41	-36.45
CC([NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418539	0	53	0.0	-41.62	398.39	8.39	-33.23
CC([NH2+]CC1=CC=C(OCC[NH+](C)C)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418540	0	56	1.0	-74.76	402.49	8.59	-66.17
CC(C)C1=NN(C)C=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418541	0	49	0.0	-42.91	359.50	6.54	-36.37
CC([NH2+]CC1=CC=C(N2C=CC(C(F)(F)F)=N2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418542	0	50	0.0	-47.84	393.82	9.08	-38.76
COCCOC1=CC=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418543	0	51	0.0	-39.49	379.34	6.30	-33.19
COC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1Cl	REAL300018418544	0	44	0.0	-44.94	339.89	6.66	-38.28
CC([NH2+]CC1=CC2=CC(Br)=CC=C2OC1)C1(C(=O)[O-])CCOCC1	REAL300018418545	0	46	0.0	-44.70	361.65	8.02	-36.68
CC([NH2+]CC1=CC2=CC(Cl)=CC(Cl)=C2OC1)C1(C(=O)[O-])CCOCC1	REAL300018418546	0	46	0.0	-47.20	373.18	8.46	-38.74
CC([NH2+]CC1=CSC(C2=CC=CC=N2)=N1)C1(C(=O)[O-])CCOCC1	REAL300018418547	0	45	0.0	-49.30	354.56	5.83	-43.47
CC([NH2+]CC1=CC2=C(C=C1[N+](=O)[O-])OCCO2)C1(C(=O)[O-])CCOCC1	REAL300018418548	0	48	0.0	-39.14	358.56	6.63	-32.51
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418549	0	52	0.0	-47.46	375.74	8.38	-39.08
COC1=NC=C(Br)C=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418550	0	43	0.0	-38.96	341.37	4.29	-34.67
CC([NH2+]CC1=CC=C(Br)C=N1)C1(C(=O)[O-])CCOCC1	REAL300018418551	0	39	0.0	-45.40	310.58	5.68	-39.72
CC([NH2+]CC1=CN=C(N2CCOCC2)S1)C1(C(=O)[O-])CCOCC1	REAL300018418552	0	49	0.0	-43.67	367.97	4.22	-39.45
CC([NH2+]CC1=CC=CC2=NC=CC=C12)C1(C(=O)[O-])CCOCC1	REAL300018418553	0	45	0.0	-46.22	330.37	7.18	-39.04
CC([NH2+]CC1=CC=CC(OCC(F)(F)F)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418554	0	47	0.0	-40.01	365.29	7.50	-32.51
CC([NH2+]CC1=CC=CC2=C1OCCO2)C1(C(=O)[O-])CCOCC1	REAL300018418555	0	46	0.0	-38.71	337.22	6.13	-32.58
CC([NH2+]CC1=CC=CC2=C1OCCCO2)C1(C(=O)[O-])CCOCC1	REAL300018418556	0	49	0.0	-38.09	354.11	6.94	-31.15
CC([NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300018418557	0	47	0.0	-39.68	349.73	9.05	-30.63
CC([NH2+]C1CC(C2=CC=CC(Br)=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300018418558	0	47	0.0	-39.60	354.30	9.14	-30.46
CC([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C1(C(=O)[O-])CCOCC1	REAL300018418559	0	47	0.0	-38.35	351.44	8.98	-29.37
CC([NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1)C1(C(=O)[O-])CCOCC1	REAL300018418560	0	48	0.0	-48.85	363.45	8.19	-40.66
CC([NH2+]CC1=CN=C(N2CCOCC2)N=C1)C1(C(=O)[O-])CCOCC1	REAL300018418561	0	51	0.0	-48.48	372.44	5.28	-43.20
CCCN1C2=CC=CC=C2N=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418562	0	52	0.0	-38.89	380.15	8.87	-30.02
CCCOC1=CC=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418563	0	50	0.0	-38.05	367.21	7.83	-30.22
C#CCCOC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1	REAL300018418564	0	49	0.0	-43.02	372.93	8.47	-34.55
CC([NH2+]CC1=CC(C2=CC=CC=C2)=CS1)C1(C(=O)[O-])CCOCC1	REAL300018418565	0	47	0.0	-42.39	360.34	9.49	-32.90
CC([NH2+]CC1=CC=C(F)C(C2=CC=CS2)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418566	0	47	0.0	-45.16	371.07	9.58	-35.58
CC1=C2C=C(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)C=NC2=NN1	REAL300018418567	0	45	0.0	-55.55	337.41	5.33	-50.22
CC([NH2+]CC1=CC=CC(OC2CCCC2)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418568	0	54	0.0	-38.32	387.88	9.06	-29.26
CC([NH2+]CC1=CC=CC=C1N1C=NC=N1)C1(C(=O)[O-])CCOCC1	REAL300018418569	0	46	0.0	-35.37	338.66	9.99	-25.38
CC([NH2+]CC1=CN(C)N=C1C1=CC=CN=C1)C1(C(=O)[O-])CCOCC1	REAL300018418570	0	49	0.0	-48.64	368.78	6.28	-42.36
CC([NH2+]CC1=CN(C)N=C1C1=CC=NC=C1)C1(C(=O)[O-])CCOCC1	REAL300018418571	0	49	0.0	-52.83	368.79	6.29	-46.54
CC([NH2+]CC1=CN=C2C=CC=CN12)C1(C(=O)[O-])CCOCC1	REAL300018418572	0	43	0.0	-45.46	321.13	7.34	-38.12
CC([NH2+]CC1=CN=C(N(C)C)S1)C1(C(=O)[O-])CCOCC1	REAL300018418573	0	44	0.0	-42.27	335.35	5.89	-36.38
CC(C)OC1=CC=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418574	0	50	0.0	-37.88	362.71	7.72	-30.16
CC([NH2+]CC1=CN(C)N=C1C1=CC2=CC=CC=C2O1)C1(C(=O)[O-])CCOCC1	REAL300018418575	0	53	0.0	-40.15	403.16	8.92	-31.23
CC1=CC=C(C2=NC(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)=CS2)C=C1	REAL300018418576	0	49	0.0	-44.26	380.54	8.37	-35.89
CC(C)C1=NC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CS1	REAL300018418577	0	45	0.0	-41.33	342.12	5.84	-35.49
CC([NH2+]CC1=CSC(C2CC2)=N1)C1(C(=O)[O-])CCOCC1	REAL300018418578	0	43	0.0	-42.84	330.75	6.13	-36.71
CC([NH2+]CC1=CC=CC(OCC2=CC=CC=C2F)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418579	0	54	0.0	-40.76	409.34	10.25	-30.51
CC([NH2+]CC1=CSC(COC2=CC=CC=C2)=N1)C1(C(=O)[O-])CCOCC1	REAL300018418580	0	50	0.0	-46.45	390.78	7.10	-39.35
CC(CCC1=CC=CC(F)=C1)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418581	0	49	0.0	-40.34	357.39	9.07	-31.27
CC1=CC=CC(CCC(C)[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418582	0	52	0.0	-37.64	372.39	9.67	-27.97
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418583	0	52	0.0	-40.73	390.04	10.03	-30.70
CC1=CC=C(CCC(C)[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1	REAL300018418584	0	52	0.0	-39.72	366.43	9.37	-30.35
CC([NH2+]C1CCN(CC2=C(F)C=CC=C2Cl)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418585	0	55	0.0	-35.86	400.73	7.70	-28.16
CC([NH2+]C1CCN(C(C)C2=CC=CC=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300018418586	0	55	0.0	-36.11	384.90	7.45	-28.66
CC([NH2+]CC1=CN(C)N=C1C1=CC=C([N+](=O)[O-])C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418587	0	52	0.0	-57.28	402.02	8.71	-48.57
CC([NH2+]C1CC[NH+](CC2CC2)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418588	0	53	1.0	-73.28	355.39	8.02	-65.26
CC([NH2+]C1CCN(CC2CC2)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418588	1	52	0.0	-34.96	358.71	6.09	-28.87
CC1=CC=C(OCC2=NC(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)=CS2)C=C1	REAL300018418589	0	53	0.0	-46.38	412.19	7.78	-38.60
CC(C)=CCOC1=CC=C(CCC(C)[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1	REAL300018418590	0	63	0.0	-42.34	449.00	10.96	-31.38
CC([NH2+]CC1=CSC(C(C)(C)C)=N1)C1(C(=O)[O-])CCOCC1	REAL300018418591	0	48	0.0	-40.94	361.05	6.34	-34.60
CC([NH2+]CC1=CSC(C2=CSC=C2)=N1)C1(C(=O)[O-])CCOCC1	REAL300018418592	0	43	0.0	-44.00	350.17	6.64	-37.36
CC([NH2+]CC1=CC=C(C2=CC=CC(F)=C2)S1)C1(C(=O)[O-])CCOCC1	REAL300018418593	0	47	0.0	-45.36	368.55	9.76	-35.60
CC([NH2+]C1CCN(C2=CC=C(F)C=C2F)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418594	0	52	0.0	-39.54	378.33	7.61	-31.93
CC([NH2+]CC1=CC2=NC=CN=C2C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418595	0	44	0.0	-47.76	330.39	5.22	-42.54
CC([NH2+]CC1=CC=CC=C1OC1CCCC1)C1(C(=O)[O-])CCOCC1	REAL300018418596	0	54	0.0	-34.77	388.01	9.17	-25.60
CC([NH2+]CC1=CN2C=C(Cl)C=CC2=N1)C1(C(=O)[O-])CCOCC1	REAL300018418597	0	43	0.0	-45.31	338.05	7.81	-37.50
CC([NH2+]CC1=CN=C(C(C)(C)C)S1)C1(C(=O)[O-])CCOCC1	REAL300018418598	0	48	0.0	-41.54	361.13	6.69	-34.85
CC(C)C[NH+]1CCC([NH2+]C(C)C2(C(=O)[O-])CCOCC2)CC1	REAL300018418599	0	55	1.0	-72.29	361.34	7.86	-64.43
CC(C)CN1CCC([NH2+]C(C)C2(C(=O)[O-])CCOCC2)CC1	REAL300018418599	1	54	0.0	-37.42	366.40	6.26	-31.16
CC1=CC=C(C2=CC=C(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)S2)C=C1	REAL300018418600	0	50	0.0	-42.97	383.54	10.37	-32.60
CC([NH2+]CC1=CC([N+](=O)[O-])=CC=C1OC(F)F)C1(C(=O)[O-])CCOCC1	REAL300018418601	0	46	0.0	-49.20	360.39	7.23	-41.97
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418602	0	44	0.0	-40.51	356.55	7.34	-33.17
C#CCOC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1	REAL300018418603	0	46	0.0	-44.02	351.43	7.70	-36.32
CCC(CCC1=CC=C(Br)C=C1)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418604	0	52	0.0	-41.86	386.81	10.19	-31.67
CC([NH2+]CC1=CC=C(OC2=CC(F)=CC(F)=C2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418605	0	51	0.0	-43.01	396.98	9.92	-33.09
CCOC1=C(OC)C=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1OC	REAL300018418606	0	55	0.0	-48.99	408.05	6.98	-42.01
CC([NH2+]C1CCN(CC2=CC=NC=C2)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418607	0	54	0.0	-42.47	378.37	5.45	-37.02
CC([NH2+]C1CC[NH+](C(C)(C)C)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418608	0	55	1.0	-69.89	350.96	7.15	-62.74
CC([NH2+]C1CCN(C(C)(C)C)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418608	1	54	0.0	-37.51	355.26	5.32	-32.19
COCCCOC1=CC=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418609	0	54	0.0	-39.67	400.88	6.90	-32.77
COC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CC=C1SC	REAL300018418610	0	48	0.0	-44.14	363.26	7.15	-36.99
CCC(C)OC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CC=C1OC	REAL300018418611	0	57	0.0	-44.75	412.81	8.37	-36.38
C=C(C)COC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CC=C1OC	REAL300018418612	0	55	0.0	-44.35	406.94	8.27	-36.08
COC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1OCCC(C)C	REAL300018418613	0	60	0.0	-43.68	435.52	9.03	-34.65
CC([NH2+]C1CCN(CCN2CCOCC2)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418614	0	61	0.0	-39.88	412.49	2.74	-37.14
CCOCC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CC=C1OC	REAL300018418615	0	54	0.0	-42.12	397.94	7.02	-35.10
CC([NH2+]CC1=CC(C2=CC=CC=C2)=NN1)C1(C(=O)[O-])CCOCC1	REAL300018418616	0	47	0.0	-48.71	353.69	6.83	-41.88
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418617	0	49	0.0	-44.94	372.49	7.88	-37.06
CC1=NN(C)C(OCC(F)(F)F)=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418618	0	50	0.0	-42.65	391.86	5.41	-37.24
CCCC(CC1=CC=CC=C1)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418619	0	52	0.0	-34.49	366.77	9.58	-24.91
CC([NH2+]CC1=CN(C2=CC=CC=C2)N=N1)C1(C(=O)[O-])CCOCC1	REAL300018418620	0	46	0.0	-52.55	347.20	6.75	-45.80
CC([NH2+]CC1=NC(C2=CC=CC=C2)=CS1)C1(C(=O)[O-])CCOCC1	REAL300018418621	0	46	0.0	-37.80	357.50	7.57	-30.23
CCN1N=C(C)C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1C	REAL300018418622	0	49	0.0	-41.99	357.99	6.56	-35.43
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418623	0	52	0.0	-41.67	383.75	9.70	-31.97
C=CCOC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1Cl	REAL300018418624	0	48	0.0	-44.95	374.64	8.17	-36.78
CC([NH2+]CC1=CN=C(C2=CC=CC=C2)S1)C1(C(=O)[O-])CCOCC1	REAL300018418625	0	46	0.0	-43.88	359.32	7.93	-35.95
COCCC(CC1=CC=CC(F)=C1)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418626	0	53	0.0	-39.20	381.27	7.66	-31.54
CC(C)CCC1CCCC1[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418627	0	55	0.0	-35.86	375.98	8.99	-26.87
COC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C2OC(C)CC2=C1	REAL300018418628	0	52	0.0	-37.72	380.73	6.78	-30.94
CC([NH2+]CC1=NN(C)C2=CC=CC=C21)C1(C(=O)[O-])CCOCC1	REAL300018418629	0	46	0.0	-40.87	344.24	6.83	-34.04
CC([NH2+]CC1=C2C=CC=CC2=NN1)C1(C(=O)[O-])CCOCC1	REAL300018418630	0	43	0.0	-50.20	321.18	5.52	-44.68
CC([NH2+]CC1=NNC2=CC=CC=C21)C1(C(=O)[O-])CCOCC1	REAL300018418630	1	43	0.0	-45.00	321.38	5.54	-39.46
CC([NH2+]CC1=CC=C(N(C)C)C(F)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418631	0	48	0.0	-41.41	355.26	6.35	-35.06
CC([NH2+]CC1=NC=CN1CC(F)(F)F)C1(C(=O)[O-])CCOCC1	REAL300018418632	0	43	0.0	-45.23	331.56	6.29	-38.94
CC([NH2+]C1CC[NH+](C2CCCCC2C)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418633	0	62	1.0	-84.12	398.32	9.52	-74.60
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418634	0	55	0.0	-36.55	395.85	10.14	-26.41
CC([NH2+]CC1=CSC(C2=CC=C3OCOC3=C2)=N1)C1(C(=O)[O-])CCOCC1	REAL300018418635	0	49	0.0	-46.73	385.19	6.37	-40.36
CC([NH2+]CC1=CC=C2OC(C)(C)CC2=C1)C1(C(=O)[O-])CCOCC1	REAL300018418636	0	51	0.0	-42.40	371.76	8.04	-34.36
CC([NH2+]CC1=COC(C2=CC=CC=C2)=N1)C1(C(=O)[O-])CCOCC1	REAL300018418637	0	46	0.0	-40.99	350.95	5.33	-35.66
CC([NH2+]CC1=CSC(C2=CC=CS2)=N1)C1(C(=O)[O-])CCOCC1	REAL300018418638	0	43	0.0	-45.13	350.77	6.73	-38.40
CC1=CC=CC(C2=NNC=C2C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418639	0	50	0.0	-43.33	371.83	7.40	-35.93
COC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CC(C(F)(F)F)=C1	REAL300018418640	0	47	0.0	-43.23	362.91	7.12	-36.11
CC([NH2+]CC1=CC=C(Br)C=C1Cl)C1(C(=O)[O-])CCOCC1	REAL300018418641	0	40	0.0	-37.44	328.29	7.99	-29.45
CC(CSC(C)(C)C)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418642	0	49	0.0	-38.88	350.30	7.65	-31.23
CC([NH2+]CC1=CN=C(N(C)C)N1C)C1(C(=O)[O-])CCOCC1	REAL300018418643	0	48	0.0	-44.20	346.74	6.30	-37.90
CC([NH2+]CC1=NC(C2=CC=CC=C2)=CN1)C1(C(=O)[O-])CCOCC1	REAL300018418644	0	47	0.0	-49.43	353.27	7.10	-42.33
CC(C)COC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1	REAL300018418645	0	53	0.0	-41.63	387.25	8.64	-32.99
COCCOC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1	REAL300018418646	0	51	0.0	-43.63	379.27	6.42	-37.21
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418647	0	49	0.0	-27.80	350.93	8.83	-18.97
CC([NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418648	0	44	0.0	-44.74	349.64	6.93	-37.81
CC([NH2+]CC1=CSC(C2=CC=CC([N+](=O)[O-])=C2)=N1)C1(C(=O)[O-])CCOCC1	REAL300018418649	0	48	0.0	-47.78	387.34	8.37	-39.41
CC1=CC(N(C)C)=CC=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418650	0	51	0.0	-38.79	360.29	7.93	-30.86
CC([NH2+]CC1=CC=C2CCCC2=C1)C1(C(=O)[O-])CCOCC1	REAL300018418651	0	47	0.0	-38.92	339.89	8.72	-30.20
CC1=CC=CC=C1CC(C)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418652	0	49	0.0	-40.78	345.03	8.65	-32.13
CC1=CC=CC(CC(C)[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418653	0	49	0.0	-39.39	350.26	8.87	-30.52
COC1=CC2=C(C=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1)OCO2	REAL300018418654	0	47	0.0	-41.53	348.46	4.93	-36.60
COC1=CC(Cl)=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1OC	REAL300018418655	0	48	0.0	-44.94	364.83	6.59	-38.35
CC(C)COC1=CC=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418656	0	53	0.0	-37.86	387.31	8.53	-29.33
CC([NH2+]CC1=CC=C(OCCN2CCOCC2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418657	0	60	0.0	-43.39	434.29	5.76	-37.63
CC([NH2+]CC1=CC=C(F)C2=CC=CC=C12)C1(C(=O)[O-])CCOCC1	REAL300018418658	0	46	0.0	-44.96	340.80	9.09	-35.87
C=CCOC1=C(Cl)C=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1OC	REAL300018418659	0	52	0.0	-44.40	407.81	8.17	-36.23
COC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1CN1C=CC=N1	REAL300018418660	0	54	0.0	-41.48	406.57	7.79	-33.69
CC(C)COC1=CC=CC=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418661	0	53	0.0	-35.00	385.90	8.71	-26.29
CC([NH2+]CC1=CC=CC2=C1OC(C)(C)C2)C1(C(=O)[O-])CCOCC1	REAL300018418662	0	51	0.0	-35.61	371.50	8.14	-27.47
CC([NH2+]CC1=C(Cl)C=NC=C1Cl)C1(C(=O)[O-])CCOCC1	REAL300018418663	0	39	0.0	-36.49	317.76	5.96	-30.53
CC([NH2+]CC1=NC2=C(CCCC2)S1)C1(C(=O)[O-])CCOCC1	REAL300018418664	0	46	0.0	-36.10	342.87	6.54	-29.56
CC([NH2+]CC1=CC=NC=C1Br)C1(C(=O)[O-])CCOCC1	REAL300018418665	0	39	0.0	-38.35	305.97	5.68	-32.67
CC([NH2+]CC(C)(C)N1CCOCC1)C1(C(=O)[O-])CCOCC1	REAL300018418666	0	52	0.0	-38.30	347.86	3.77	-34.53
CC([NH2+]CC1=CC(F)=CC(Br)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418667	0	40	0.0	-42.35	322.06	7.49	-34.86
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418668	0	46	0.0	-40.91	343.89	8.35	-32.56
CC([NH2+]CC1=CN(C)N=C1C1=CC=CC=C1)C1(C(=O)[O-])CCOCC1	REAL300018418669	0	50	0.0	-43.35	373.40	8.04	-35.31
CC([NH2+]CC1=CC=CC(N2C=CC=N2)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418670	0	47	0.0	-47.32	352.77	8.00	-39.32
CC([NH2+]CC1=CC=C(C(F)(F)F)C=C1[N+](=O)[O-])C1(C(=O)[O-])CCOCC1	REAL300018418671	0	45	0.0	-41.36	352.82	8.51	-32.85
CC([NH2+]CC1=CC2=CC=NC=C2C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418672	0	45	0.0	-44.76	335.35	7.29	-37.47
CC1=C(Br)SC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418673	0	40	0.0	-43.47	325.77	7.34	-36.13
CC([NH2+]CC1=CC=CC2=NNC=C21)C1(C(=O)[O-])CCOCC1	REAL300018418674	0	43	0.0	-50.01	320.42	5.62	-44.39
CC([NH2+]CC1=CC=CC2=CNN=C21)C1(C(=O)[O-])CCOCC1	REAL300018418675	0	43	0.0	-37.77	320.56	5.61	-32.16
CC([NH2+]CC1=CC2=CC(Br)=CC=C2O1)C1(C(=O)[O-])CCOCC1	REAL300018418676	0	43	0.0	-44.22	343.52	7.94	-36.28
CC([NH2+]C1CCN(S(C)(=O)=O)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418677	0	48	0.0	-44.72	344.43	2.54	-42.18
COC1=CC(F)=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418678	0	44	0.0	-41.73	330.27	6.17	-35.56
CC([NH2+]CC1=CN=C(C(C)(C)C)N=C1)C1(C(=O)[O-])CCOCC1	REAL300018418679	0	50	0.0	-46.19	365.91	6.86	-39.33
COC1=CC=CC=C1N1CCC([NH2+]C(C)C2(C(=O)[O-])CCOCC2)CC1	REAL300018418680	0	56	0.0	-37.53	394.93	6.83	-30.70
CC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C(Cl)=C1	REAL300018418681	0	43	0.0	-41.49	327.54	8.06	-33.43
COC1=CC=C(OC(F)F)C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418682	0	48	0.0	-41.78	361.65	5.84	-35.94
CC([NH2+]CC1=C(Cl)C=CC=C1OC(F)F)C1(C(=O)[O-])CCOCC1	REAL300018418683	0	44	0.0	-34.75	346.33	6.84	-27.91
CC([NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418684	0	42	0.0	-50.38	335.03	7.85	-42.53
CC([NH2+]CCC1=CC=CC(Cl)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418685	0	43	0.0	-39.85	332.53	8.19	-31.66
CC([NH2+]CC1=CC=CC(OCCCC2=CC=CC=C2)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418686	0	60	0.0	-39.57	448.61	11.64	-27.93
CC([NH2+]C1CCCC1C1=CC=CC=C1)C1(C(=O)[O-])CCOCC1	REAL300018418687	0	50	0.0	-42.08	347.86	8.89	-33.19
CC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CC=C1OC1=CC=CN=C1	REAL300018418688	0	53	0.0	-43.55	398.61	8.70	-34.85
CC(CC1=CC=C(F)C=C1Br)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418689	0	46	0.0	-40.73	347.38	8.41	-32.32
CC1=CC=C(C2=NC=C(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)S2)C=C1	REAL300018418690	0	49	0.0	-43.81	380.72	8.61	-35.20
CC([NH2+]CC1=CC(Cl)=CC2=CC=CN=C21)C1(C(=O)[O-])CCOCC1	REAL300018418691	0	45	0.0	-37.22	350.80	7.95	-29.27
CC([NH2+]CC1=C(Cl)C=CC2=CC=CN=C21)C1(C(=O)[O-])CCOCC1	REAL300018418692	0	45	0.0	-35.18	348.10	7.73	-27.45
CC([NH2+]CC1=CC=C(F)C2=CC=CN=C12)C1(C(=O)[O-])CCOCC1	REAL300018418693	0	45	0.0	-38.55	339.70	7.49	-31.06
CC([NH2+]CC1=CC(F)=CC2=CC=CN=C21)C1(C(=O)[O-])CCOCC1	REAL300018418694	0	45	0.0	-38.04	340.51	7.52	-30.52
CC([NH2+]CC1=CC=C(Cl)C2=CC=CN=C12)C1(C(=O)[O-])CCOCC1	REAL300018418695	0	45	0.0	-37.93	348.55	7.87	-30.06
CC([NH2+]CC1=CC=C(S(C)=O)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418696	0	45	0.0	-49.07	346.50	5.51	-43.56
CC([NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl)C1(C(=O)[O-])CCOCC1	REAL300018418697	0	42	0.0	-44.93	335.23	8.03	-36.90
CC(C)CCN1C=CC=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418698	0	53	0.0	-37.47	381.26	9.30	-28.17
CC([NH2+]CC1=CC=C(C2=C(F)C=CC=C2F)O1)C1(C(=O)[O-])CCOCC1	REAL300018418699	0	47	0.0	-47.05	369.03	8.96	-38.09
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)O1	REAL300018418700	0	50	0.0	-43.51	381.51	9.43	-34.08
CCC1=CC=C(C2=CC=C(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)O2)C=C1	REAL300018418701	0	53	0.0	-43.23	397.48	10.13	-33.10
COC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C(OC(F)F)=C1	REAL300018418702	0	48	0.0	-43.23	361.66	5.84	-37.39
CCN1C=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C(C2=CC=CC=C2)=N1	REAL300018418703	0	53	0.0	-48.31	395.17	8.96	-39.35
CC([NH2+]CC1=CC=C2CCCCC2=C1)C1(C(=O)[O-])CCOCC1	REAL300018418704	0	50	0.0	-38.32	357.05	9.30	-29.02
CC([NH2+]C1CCC(C2CCCCC2)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418705	0	59	0.0	-40.37	382.89	9.52	-30.85
CC1=CC=C(C(C)C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1	REAL300018418706	0	49	0.0	-37.85	351.71	8.88	-28.97
COC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1C(C)(C)C	REAL300018418707	0	56	0.0	-39.50	395.02	8.79	-30.71
CC([NH2+]CC1=CC=CC(OC(C)(C)C)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418708	0	53	0.0	-38.99	374.16	7.99	-31.00
CC([NH2+]CC1=CC=C(S(N)(=O)=O)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418709	0	45	0.0	-52.45	348.46	1.87	-50.58
CC([NH2+]C1CCC2=CC=CC(Cl)=C2C1)C1(C(=O)[O-])CCOCC1	REAL300018418710	0	47	0.0	-40.88	342.44	8.77	-32.11
CCOC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C(C)=C1	REAL300018418711	0	50	0.0	-41.06	360.47	7.76	-33.30
COC1=CC(C)=CC=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418712	0	47	0.0	-35.75	343.86	6.94	-28.81
CC([NH2+]CC1CCC2=CC=CC=C2C1)C1(C(=O)[O-])CCOCC1	REAL300018418713	0	50	0.0	-42.36	353.82	9.33	-33.03
CC([NH2+]CC1=CC(Cl)=CC(Cl)=C1N)C1(C(=O)[O-])CCOCC1	REAL300018418714	0	42	0.0	-42.23	335.95	6.00	-36.23
CC([NH2+]C1CCC(C2=CC=C(F)C=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300018418715	0	50	0.0	-40.67	360.52	9.30	-31.37
COCC1=CSC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418716	0	44	0.0	-40.91	339.82	5.74	-35.17
CCCC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)S1	REAL300018418717	0	46	0.0	-38.64	349.44	8.26	-30.38
CC1=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=CC=C1[N+](=O)[O-]	REAL300018418718	0	45	0.0	-48.32	332.92	8.01	-40.31
CC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CC=C1Br	REAL300018418719	0	43	0.0	-41.14	333.85	7.99	-33.15
COC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CC=C1Cl	REAL300018418720	0	44	0.0	-43.67	339.88	6.66	-37.01
COC1=CC=CC(C)=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418721	0	47	0.0	-33.50	339.52	6.68	-26.82
CC([NH2+]CC1=C2OC=CC2=CC=C1)C1(C(=O)[O-])CCOCC1	REAL300018418722	0	43	0.0	-38.69	321.64	7.24	-31.45
CC([NH2+]CC1=NN(C2=CC=CC=C2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418723	0	47	0.0	-45.22	353.24	7.91	-37.31
CC([NH2+]CC1=CN=C(C(F)(F)F)S1)C1(C(=O)[O-])CCOCC1	REAL300018418724	0	39	0.0	-41.39	314.05	5.18	-36.21
CC([NH2+]CC1=NN2CCCCC2=C1)C1(C(=O)[O-])CCOCC1	REAL300018418725	0	47	0.0	-41.86	338.95	6.13	-35.73
COC1=NC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)S1	REAL300018418726	0	40	0.0	-44.31	311.80	2.52	-41.79
CC([NH2+]C1CC2=CC=C(Cl)C=C2C1)C1(C(=O)[O-])CCOCC1	REAL300018418727	0	44	0.0	-39.75	332.69	8.37	-31.38
CC([NH2+]CC1=CC2=C(C=N1)OCCO2)C1(C(=O)[O-])CCOCC1	REAL300018418728	0	45	0.0	-43.65	333.78	4.17	-39.48
CC([NH2+]CC1=CN=C2C=CC(Cl)=CN12)C1(C(=O)[O-])CCOCC1	REAL300018418729	0	43	0.0	-45.34	337.86	7.85	-37.49
CC1=CC=CN2C(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)=CN=C12	REAL300018418730	0	46	0.0	-45.34	342.58	7.94	-37.40
CC([NH2+]CC1=CN=C(Cl)N1C)C1(C(=O)[O-])CCOCC1	REAL300018418731	0	40	0.0	-46.01	310.63	5.79	-40.22
CC([NH2+]CC1=CN=C(Br)N1C)C1(C(=O)[O-])CCOCC1	REAL300018418732	0	40	0.0	-45.89	314.93	5.81	-40.08
CC([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=N1)C1(C(=O)[O-])CCOCC1	REAL300018418733	0	46	0.0	-53.57	353.61	6.81	-46.76
CC([NH2+]CC1=CC(C(F)(F)F)=NN1)C1(C(=O)[O-])CCOCC1	REAL300018418734	0	40	0.0	-49.51	315.36	4.25	-45.26
CC([NH2+]CC1=CC2=C(F)C=CC=C2N1)C1(C(=O)[O-])CCOCC1	REAL300018418735	0	44	0.0	-44.80	332.68	6.93	-37.87
CC([NH2+]CC1=CC2=CC=C(F)C=C2N1)C1(C(=O)[O-])CCOCC1	REAL300018418736	0	44	0.0	-46.79	332.59	6.92	-39.87
CCOC1=CC=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=N1	REAL300018418737	0	46	0.0	-45.26	343.31	4.50	-40.76
CC1=C(Cl)C=CC=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418738	0	43	0.0	-40.95	323.75	7.91	-33.04
CC([NH2+]CC1=CC2=CC=NC=C2S1)C1(C(=O)[O-])CCOCC1	REAL300018418739	0	42	0.0	-46.72	326.42	6.65	-40.07
CC1=CC=CC2=NC=C(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)N21	REAL300018418740	0	46	0.0	-44.35	330.37	7.69	-36.66
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418741	0	52	0.0	-42.82	378.07	7.61	-35.21
CC1=CC(Cl)=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418742	0	43	0.0	-38.70	332.49	7.97	-30.73
COCC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1	REAL300018418743	0	47	0.0	-41.68	349.35	6.65	-35.03
COCC(CC(C)(C)C)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418744	0	52	0.0	-33.10	353.11	6.41	-26.69
CC([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C1(C(=O)[O-])CCOCC1	REAL300018418745	0	45	0.0	-46.55	341.77	7.25	-39.30
CC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CC2=CC=CN=C12	REAL300018418746	0	48	0.0	-43.58	355.60	8.00	-35.58
CCCOC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1C	REAL300018418747	0	53	0.0	-40.51	387.28	8.58	-31.93
COC1=C(C)C=NC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1C	REAL300018418748	0	49	0.0	-41.95	356.82	5.71	-36.24
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418749	0	50	0.0	-38.25	368.13	8.57	-29.68
CC([NH2+]C1CCCCC12CCCC2)C1(C(=O)[O-])CCOCC1	REAL300018418750	0	53	0.0	-32.92	336.29	8.28	-24.64
CC([NH2+]CC1=CC=C(S(C)(=O)=O)S1)C1(C(=O)[O-])CCOCC1	REAL300018418751	0	43	0.0	-53.80	347.38	3.60	-50.20
CC([NH2+]CC1=C2N=CC(Br)=CN2N=C1)C1(C(=O)[O-])CCOCC1	REAL300018418752	0	42	0.0	-40.03	338.17	6.43	-33.60
CC([NH2+]CC1=CC=C(C2=CC=C(C(C)(C)C)C=C2)O1)C1(C(=O)[O-])CCOCC1	REAL300018418753	0	59	0.0	-42.94	430.71	11.00	-31.94
CC([NH2+]C1CCN(CC2=CC=CC=C2)C(C)C1)C1(C(=O)[O-])CCOCC1	REAL300018418754	0	58	0.0	-35.07	403.84	8.07	-27.00
CC([NH2+]C1CC[N@H+](CC2=CC=CC=C2)C(C)C1)C1(C(=O)[O-])CCOCC1	REAL300018418754	1	59	1.0	-89.84	398.72	10.35	-79.49
CC([NH2+]C1CC[N@@H+](CC2=CC=CC=C2)C(C)C1)C1(C(=O)[O-])CCOCC1	REAL300018418754	1	59	1.0	-90.70	405.08	10.17	-80.53
CCC(C)CN(C)C1=CC=C(F)C=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418755	0	60	0.0	-37.19	427.68	9.62	-27.57
CCCCCN(C)C1=CC=C(F)C=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418756	0	60	0.0	-37.15	436.72	10.03	-27.12
CC([NH2+]CC1=CC=C(C(F)F)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418757	0	43	0.0	-43.03	326.48	7.78	-35.25
CC([NH2+]CC1=CC2=CC(Cl)=CN=C2O1)C1(C(=O)[O-])CCOCC1	REAL300018418758	0	42	0.0	-51.01	333.71	4.88	-46.13
CC([NH2+]CC1=CC=CC2=C1CCC2)C1(C(=O)[O-])CCOCC1	REAL300018418759	0	47	0.0	-37.91	338.66	8.64	-29.27
CC([NH2+]CC1=CN(C)N=C1[N+](=O)[O-])C1(C(=O)[O-])CCOCC1	REAL300018418760	0	42	0.0	-46.40	322.48	6.29	-40.11
CC([NH2+]CC1=NC(Cl)=CS1)C1(C(=O)[O-])CCOCC1	REAL300018418761	0	36	0.0	-37.44	296.12	4.36	-33.08
COC1=NSC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418762	0	40	0.0	-45.99	311.60	2.83	-43.16
CC([NH2+]CC1=CN=C2C=CC(Br)=CN12)C1(C(=O)[O-])CCOCC1	REAL300018418763	0	43	0.0	-45.28	342.41	7.95	-37.33
CC([NH2+]CC1=NC=CC2=CC=CC=C21)C1(C(=O)[O-])CCOCC1	REAL300018418764	0	45	0.0	-36.37	332.09	7.07	-29.30
COC1=CC=CC(Cl)=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418765	0	44	0.0	-32.83	336.58	6.57	-26.26
CC1=NC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)N1C1=CC=CC=C1	REAL300018418766	0	50	0.0	-42.00	374.95	9.25	-32.75
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1	REAL300018418767	0	58	0.0	-43.35	429.45	11.69	-31.66
CCCN1N=C(C)C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1C	REAL300018418768	0	52	0.0	-44.44	378.46	7.28	-37.16
CCN(CC)C1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1F	REAL300018418769	0	54	0.0	-45.69	393.64	8.04	-37.65
CCOC1CC([NH2+]C(C)C2(C(=O)[O-])CCOCC2)C12CCCC2	REAL300018418770	0	54	0.0	-32.12	374.63	7.87	-24.25
COC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C(SC)C=C1OC	REAL300018418771	0	52	0.0	-39.60	388.65	7.05	-32.55
CC([NH2+]C1CCN(C2=CC=C(N(C)C)C=C2)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418772	0	60	0.0	-41.13	411.11	7.51	-33.62
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418773	0	51	0.0	-38.59	370.75	9.41	-29.18
CCCC(C[NH2+]C(C)C1(C(=O)[O-])CCOCC1)C1=CC=CC=C1	REAL300018418774	0	52	0.0	-38.33	371.34	9.62	-28.71
CC([NH2+]C1CC(C)CC(C2=CC=CC=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300018418775	0	56	0.0	-35.53	385.24	10.26	-25.27
CC(C)OC1=CC=C(F)C=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418776	0	50	0.0	-37.32	370.19	7.99	-29.33
CC([NH2+]CC1=NC2=CC=C(F)C=C2S1)C1(C(=O)[O-])CCOCC1	REAL300018418777	0	42	0.0	-39.03	332.43	6.31	-32.72
CC([NH2+]CC1=CC(F)=CC=C1OC(F)F)C1(C(=O)[O-])CCOCC1	REAL300018418778	0	44	0.0	-42.81	338.58	6.63	-36.18
COC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CC2=CC=CC=C21	REAL300018418779	0	50	0.0	-43.94	368.74	8.51	-35.43
CCOC1=CN=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418780	0	46	0.0	-42.39	340.64	5.21	-37.18
CCOC1=CC(F)=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418781	0	47	0.0	-41.75	352.12	7.10	-34.65
COC1=CC=C(C(C)C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1	REAL300018418782	0	50	0.0	-40.18	359.78	7.49	-32.69
CC([NH2+]CC1=CC(C2CC2)=NN1C)C1(C(=O)[O-])CCOCC1	REAL300018418783	0	47	0.0	-46.11	346.61	6.58	-39.53
CC([NH2+]C1CCC2(CCCCC2)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418784	0	56	0.0	-36.22	361.53	8.64	-27.58
CC([NH2+]C(C)C1(C(=O)[O-])CCOCC1)C(C)C1=CC=CC=C1	REAL300018418785	0	49	0.0	-35.31	344.55	8.55	-26.76
CC([NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)C1(C(=O)[O-])CCOCC1	REAL300018418786	0	48	0.0	-42.07	341.48	7.79	-34.28
CC([NH2+]C1CN(CC2=CC=CC=C2)CC1C)C1(C(=O)[O-])CCOCC1	REAL300018418787	0	55	0.0	-34.89	387.18	7.04	-27.85
COC1=CC=CC2=C(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)C=CC=C12	REAL300018418788	0	50	0.0	-42.93	363.64	8.41	-34.52
CC([NH2+]CC1=CC=NN1CC1CC1)C1(C(=O)[O-])CCOCC1	REAL300018418789	0	47	0.0	-44.92	348.56	6.93	-37.99
CC(CCC1=CC=CN=C1)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418790	0	48	0.0	-40.84	345.81	7.21	-33.63
CC(C)C1=CC=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418791	0	49	0.0	-38.03	354.57	8.73	-29.30
CC([NH2+]CC1=CC=C(S(N)(=O)=O)O1)C1(C(=O)[O-])CCOCC1	REAL300018418792	0	42	0.0	-55.91	331.65	0.04	-55.87
CC([NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418793	0	51	0.0	-40.30	373.06	9.90	-30.40
CC([NH2+]C1CCC2(CCOCC2)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418794	0	54	0.0	-38.39	353.06	6.29	-32.10
COC1=CN=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1C	REAL300018418795	0	46	0.0	-44.35	333.54	5.03	-39.32
CC([NH2+]CC1=CC=CC(Cl)=C1N)C1(C(=O)[O-])CCOCC1	REAL300018418796	0	42	0.0	-40.74	319.23	5.51	-35.23
CC([NH2+]CCC1=CC=C(F)C=C1Cl)C1(C(=O)[O-])CCOCC1	REAL300018418797	0	43	0.0	-42.06	334.83	8.11	-33.95
CC([NH2+]CC1=CC2=CN=CC=C2O1)C1(C(=O)[O-])CCOCC1	REAL300018418798	0	42	0.0	-46.73	316.96	5.59	-41.14
CC([NH2+]CC1=CC=C(C(F)(F)F)S1)C1(C(=O)[O-])CCOCC1	REAL300018418799	0	40	0.0	-45.96	325.16	7.22	-38.74
CC1=C2C=C(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)NC2=CC=C1	REAL300018418800	0	47	0.0	-43.12	347.00	7.39	-35.73
CC([NH2+]CC1=CSC(C(F)(F)F)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418801	0	40	0.0	-41.06	324.97	6.94	-34.12
CCCOC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C(C)=C1	REAL300018418802	0	53	0.0	-40.91	381.96	8.57	-32.34
COC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1OC1CC1	REAL300018418803	0	52	0.0	-46.66	383.38	7.71	-38.95
CC([NH2+]C1CCC2(CCCC2)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418804	0	53	0.0	-36.17	350.71	8.29	-27.88
CC([NH2+]CC1=CC=C(C(F)F)N=C1)C1(C(=O)[O-])CCOCC1	REAL300018418805	0	42	0.0	-44.05	322.38	5.92	-38.13
CC([NH2+]C1CCC2=CC=CC=C2CC1)C1(C(=O)[O-])CCOCC1	REAL300018418806	0	50	0.0	-38.26	344.84	8.80	-29.46
CC([NH2+]CC1=NC=C(Br)S1)C1(C(=O)[O-])CCOCC1	REAL300018418807	0	36	0.0	-37.54	300.84	4.67	-32.87
CC([NH2+]C1CCCC2=CC=CC=C2C1)C1(C(=O)[O-])CCOCC1	REAL300018418808	0	50	0.0	-36.82	344.67	8.84	-27.98
CC([NH2+]CC1=CN(C)N=C1C(F)F)C1(C(=O)[O-])CCOCC1	REAL300018418809	0	43	0.0	-36.42	326.28	5.49	-30.93
CC([NH2+]C(C)C1(C(=O)[O-])CCOCC1)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018418810	0	52	0.0	-32.08	371.55	8.88	-23.20
CCC1(CC)CCC([NH2+]C(C)C2(C(=O)[O-])CCOCC2)CC1	REAL300018418811	0	55	0.0	-34.99	355.70	8.12	-26.87
CC([NH2+]CC1=CC=CC2=C1CCOC2)C1(C(=O)[O-])CCOCC1	REAL300018418812	0	48	0.0	-39.91	341.16	6.76	-33.15
CC([NH2+]CC1CC1C1=CC=C(F)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418813	0	47	0.0	-42.55	349.87	9.10	-33.45
CC(CC1=COC2=CC=CC=C12)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418814	0	49	0.0	-39.62	349.16	8.24	-31.38
CC([NH2+]CC1=CC=CC(S(N)(=O)=O)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418815	0	45	0.0	-48.91	348.60	1.75	-47.16
CC1=CC=C2C=C(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)NC2=C1	REAL300018418816	0	47	0.0	-44.14	347.55	7.51	-36.63
CC([NH2+]CC1=NC=C(C(F)(F)F)S1)C1(C(=O)[O-])CCOCC1	REAL300018418817	0	39	0.0	-39.45	319.70	5.11	-34.34
CC([NH2+]CC1=CC=CC(F)=C1OC(F)F)C1(C(=O)[O-])CCOCC1	REAL300018418818	0	44	0.0	-40.55	338.62	6.62	-33.93
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418819	0	48	0.0	-43.61	349.56	8.36	-35.25
CC([NH2+]C1CCCCC(C2=CC=CC=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300018418820	0	56	0.0	-40.62	375.28	9.78	-30.84
CC([NH2+]CC1=CC2=CC=CN=C2O1)C1(C(=O)[O-])CCOCC1	REAL300018418821	0	42	0.0	-51.76	316.94	4.39	-47.37
CC1=CC(C)=CC(C2=CC=C(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)C=C2)=C1	REAL300018418822	0	56	0.0	-42.86	411.31	11.66	-31.20
CC([NH2+]C1CCCC1C1=CC=C(Cl)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418823	0	50	0.0	-42.92	364.66	9.42	-33.50
CC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CC=C1N1C=NC=N1	REAL300018418824	0	49	0.0	-45.68	361.88	10.28	-35.40
CC([NH2+]C1CCCC(C(C)(C)C)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418825	0	58	0.0	-35.26	373.52	8.71	-26.55
CC([NH2+]CC1=CC2=CC(F)=CC=C2O1)C1(C(=O)[O-])CCOCC1	REAL300018418826	0	43	0.0	-44.84	328.65	7.39	-37.45
CC([NH2+]CC1=CC=C(OCC(F)F)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418827	0	47	0.0	-45.82	358.66	7.46	-38.36
CC([NH2+]CC1=CC2=C(C=C1OC(F)F)OCO2)C1(C(=O)[O-])CCOCC1	REAL300018418828	0	47	0.0	-46.46	358.21	5.21	-41.25
COC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C(Br)=C1	REAL300018418829	0	44	0.0	-36.47	340.05	6.76	-29.71
COCC1=CC=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418830	0	47	0.0	-40.11	349.42	6.53	-33.58
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418831	0	50	0.0	-46.09	390.26	9.17	-36.92
CC([NH2+]CC1=CSC(CN(C)C)=N1)C1(C(=O)[O-])CCOCC1	REAL300018418832	0	47	0.0	-42.72	355.56	3.29	-39.43
CC([NH2+]CC1=CC=C(SC2=CC=CC=C2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418833	0	51	0.0	-45.48	394.90	11.00	-34.48
CC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C(OC(F)F)C=C1C	REAL300018418834	0	50	0.0	-39.99	370.59	7.76	-32.23
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418835	0	57	0.0	-38.80	389.84	7.47	-31.33
COC1=CC(C)=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1OC	REAL300018418836	0	51	0.0	-45.24	368.38	6.66	-38.58
CC([NH2+]CC1=CC=CC=C1C1CC1)C1(C(=O)[O-])CCOCC1	REAL300018418837	0	47	0.0	-36.39	337.38	8.80	-27.59
CC([NH2+]CC1=CC(Cl)=CC(Cl)=C1[N+](=O)[O-])C1(C(=O)[O-])CCOCC1	REAL300018418838	0	42	0.0	-50.64	353.28	8.81	-41.83
CC1=C(Br)C=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)S1	REAL300018418839	0	40	0.0	-40.56	325.84	7.36	-33.20
COC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1COC1=CC=CC=C1	REAL300018418840	0	58	0.0	-43.81	432.29	9.53	-34.28
CC([NH2+]CCC1=CC=C(F)C=C1F)C1(C(=O)[O-])CCOCC1	REAL300018418841	0	43	0.0	-42.94	327.78	7.79	-35.15
CC1=CC(CC[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CC(C)=C1	REAL300018418842	0	49	0.0	-38.79	358.62	9.01	-29.78
CC([NH2+]CC1=CNN=C1C1=CC=CC(Cl)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418843	0	47	0.0	-46.65	367.15	7.25	-39.40
CC([NH2+]C1CCCCC1C1=CC=CC=C1Cl)C1(C(=O)[O-])CCOCC1	REAL300018418844	0	53	0.0	-33.98	372.06	9.72	-24.26
COC1=CC=C(CC(C)[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C(C)=C1OC	REAL300018418845	0	57	0.0	-39.58	393.94	8.03	-31.55
COC1=CC=C(N2C=C(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)C=N2)C=C1	REAL300018418846	0	51	0.0	-43.89	382.67	7.30	-36.59
CC(CCC1=CSC=C1)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418847	0	46	0.0	-37.40	340.96	7.93	-29.47
COCCC1=CC=C(OCC(C)[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1	REAL300018418848	0	57	0.0	-39.05	415.73	7.63	-31.42
CCC(CC1=CC=C(Br)C=C1)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418849	0	49	0.0	-36.21	366.57	9.42	-26.79
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418850	0	50	0.0	-44.81	384.69	9.29	-35.52
CC([NH2+]CC1=CC=C(N(C)CC2=CC=CS2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418851	0	55	0.0	-41.26	416.11	10.33	-30.93
CC([NH2+]CC1=C(F)C=NC=C1Br)C1(C(=O)[O-])CCOCC1	REAL300018418852	0	39	0.0	-37.41	312.97	5.65	-31.76
CC([NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300018418853	0	53	0.0	-38.50	380.44	10.46	-28.04
CC([NH2+]C1CCCC1C1=CC=C(C(F)(F)F)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418854	0	53	0.0	-41.27	378.76	10.50	-30.77
CC([NH2+]CC1=CNN=C1C1=CSC=C1)C1(C(=O)[O-])CCOCC1	REAL300018418855	0	44	0.0	-48.41	341.26	5.72	-42.69
CC([NH2+]CC1=CC(C2=CC=CC=N2)=NN1)C1(C(=O)[O-])CCOCC1	REAL300018418856	0	46	0.0	-49.21	350.48	5.14	-44.07
CC([NH2+]CC1=CN=C2C(=C1)C=NN2C)C1(C(=O)[O-])CCOCC1	REAL300018418857	0	45	0.0	-47.35	338.66	5.94	-41.41
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418858	0	49	0.0	-45.85	354.85	8.74	-37.11
CC(C)SC1=CC=CC(Cl)=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418859	0	50	0.0	-34.51	382.53	9.52	-24.99
CSC1=CC(Br)=CC=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418860	0	44	0.0	-36.79	351.31	8.46	-28.33
CC([NH2+]CC(C)(C)C[N@H+](C)CC1=CC=CC=C1)C1(C(=O)[O-])CCOCC1	REAL300018418861	0	61	1.0	-90.20	413.67	10.75	-79.45
CC([NH2+]CC(C)(C)C[N@@H+](C)CC1=CC=CC=C1)C1(C(=O)[O-])CCOCC1	REAL300018418861	1	61	1.0	-90.37	414.55	10.81	-79.56
CC([NH2+]CC(C)(C)CN(C)CC1=CC=CC=C1)C1(C(=O)[O-])CCOCC1	REAL300018418861	1	60	0.0	-39.38	415.70	9.13	-30.25
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418862	0	52	0.0	-38.02	384.01	9.80	-28.22
COCC(CC1CCOCC1)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418863	0	54	0.0	-36.77	372.47	5.24	-31.53
CC([NH2+]C1CCCC1C1=CC=CC=C1Cl)C1(C(=O)[O-])CCOCC1	REAL300018418864	0	50	0.0	-33.75	361.56	9.60	-24.15
CC([NH2+]CC1=CN=C(N2CCN(C)CC2)N=C1)C1(C(=O)[O-])CCOCC1	REAL300018418865	0	55	0.0	-48.12	397.66	5.18	-42.94
CC([NH2+]CC1=CN=C(N2CC[NH+](C)CC2)N=C1)C1(C(=O)[O-])CCOCC1	REAL300018418865	1	56	1.0	-79.80	400.55	7.55	-72.25
CC([NH2+]C1CC=C(C2=CC=C(Cl)C=C2)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418866	0	51	0.0	-39.57	383.38	10.35	-29.22
CC([NH2+]CC1=C(C2CC2)N(C2=CC=CC=C2)N=N1)C1(C(=O)[O-])CCOCC1	REAL300018418867	0	53	0.0	-41.76	392.49	8.35	-33.41
CC([NH2+]CC1=NC2=CC(C(F)(F)F)=CC=C2N1C)C1(C(=O)[O-])CCOCC1	REAL300018418868	0	49	0.0	-51.15	380.19	8.16	-42.99
CC([NH2+]C1CCCC1C1=CC=CC(C(F)(F)F)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418869	0	53	0.0	-35.69	378.50	10.53	-25.16
CC([NH2+]CC1=NC2=C(CC(C)CC2)S1)C1(C(=O)[O-])CCOCC1	REAL300018418870	0	49	0.0	-35.80	363.67	7.15	-28.65
CC([NH2+]CC1=CC=CC=C1N1CCCCC1)C1(C(=O)[O-])CCOCC1	REAL300018418871	0	55	0.0	-32.96	388.16	8.86	-24.10
CC([NH2+]C1CCC2COCCC2C1)C1(C(=O)[O-])CCOCC1	REAL300018418872	0	51	0.0	-38.38	333.84	6.13	-32.25
CC([NH2+]C1CC2(C1)COC(C)(C)C2)C1(C(=O)[O-])CCOCC1	REAL300018418873	0	51	0.0	-40.21	355.15	6.33	-33.88
CC([NH2+]C1CCOC2=CC=CC=C2C1)C1(C(=O)[O-])CCOCC1	REAL300018418874	0	48	0.0	-36.87	335.85	6.95	-29.92
CC([NH2+]C1CCCC2=C(C=CS2)C1)C1(C(=O)[O-])CCOCC1	REAL300018418875	0	47	0.0	-36.78	338.23	8.12	-28.66
CC([NH2+]CC1=C2C(=CC=C1)N=CN2C)C1(C(=O)[O-])CCOCC1	REAL300018418876	0	46	0.0	-46.91	332.70	8.16	-38.75
COC1=CC=C(C)C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418877	0	47	0.0	-41.10	338.62	6.83	-34.27
CC([NH2+]CC1=NOC(C2CCC2)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418878	0	46	0.0	-44.62	339.44	7.16	-37.46
CC([NH2+]CC1=NOC(C2(C)CC2)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418879	0	46	0.0	-44.59	341.84	7.06	-37.53
CC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C(C)=C1C	REAL300018418880	0	49	0.0	-38.73	343.85	8.66	-30.07
CC([NH2+]CC1=CC=CC=C1C(C)(C)C)C1(C(=O)[O-])CCOCC1	REAL300018418881	0	52	0.0	-36.09	344.59	9.16	-26.93
CC([NH2+]CC1=CN=C2CCCCCN12)C1(C(=O)[O-])CCOCC1	REAL300018418882	0	50	0.0	-46.35	350.31	7.30	-39.05
COC1=CC=C2SC(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)=CC2=C1	REAL300018418883	0	47	0.0	-44.12	361.22	7.73	-36.39
CC([NH2+]CC1=CC(C2=CC=CC=C2)=NO1)C1(C(=O)[O-])CCOCC1	REAL300018418884	0	46	0.0	-51.23	349.26	8.06	-43.17
CCN1CCC2=CC(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)=CC=C21	REAL300018418885	0	52	0.0	-39.81	373.65	7.43	-32.38
CC([NH2+]C1CCC2(COC(C)(C)C2)CC1)C1(C(=O)[O-])CCOCC1	REAL300018418886	0	57	0.0	-37.77	384.02	7.33	-30.44
CSC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1Cl	REAL300018418887	0	44	0.0	-45.02	349.58	8.27	-36.75
CC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CC=C1C1CC1	REAL300018418888	0	50	0.0	-38.51	360.77	9.43	-29.08
COC1=CC=CC2=C1CCCC([NH2+]C(C)C1(C(=O)[O-])CCOCC1)C2	REAL300018418889	0	54	0.0	-43.47	365.63	7.89	-35.58
CCOC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CC=N1	REAL300018418890	0	46	0.0	-41.70	343.29	4.45	-37.25
CC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1C1CC1	REAL300018418891	0	50	0.0	-38.53	360.79	9.43	-29.10
CC1=NN(C2=CC=C(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)C(C)=C2)C=C1	REAL300018418892	0	53	0.0	-49.31	389.39	9.29	-40.02
CC([NH2+]CC1=CC=C(C(F)(F)C(F)(F)F)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418893	0	46	0.0	-44.98	365.48	8.78	-36.20
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418894	0	50	0.0	-44.85	384.66	9.24	-35.61
CC1=NN(C2=CC=C(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)C=C2)C=C1Cl	REAL300018418895	0	50	0.0	-48.64	391.20	9.19	-39.45
CC([NH2+]CC1=CN=C(C2CCOCC2)O1)C1(C(=O)[O-])CCOCC1	REAL300018418896	0	50	0.0	-44.02	366.63	3.25	-40.77
CC([NH2+]CC1=CC=C2OC(C)C(C)C2=C1)C1(C(=O)[O-])CCOCC1	REAL300018418897	0	51	0.0	-41.16	367.74	7.91	-33.25
CC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1OC(F)F	REAL300018418898	0	47	0.0	-38.15	353.69	7.13	-31.02
CC(C)C1=CC=C(O)C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418899	0	50	0.0	-38.74	362.18	6.23	-32.51
CC1=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)NN=C1C(F)(F)F	REAL300018418900	0	43	0.0	-49.65	332.03	4.77	-44.88
CC([NH2+]CC1=NC(C2CC2)=CS1)C1(C(=O)[O-])CCOCC1	REAL300018418901	0	43	0.0	-36.26	330.19	6.03	-30.23
CC([NH2+]CC1=CN(CC2CC2)N=N1)C1(C(=O)[O-])CCOCC1	REAL300018418902	0	46	0.0	-50.33	343.90	5.70	-44.63
CC([NH2+]CC1=CC=C2CCOC2=C1)C1(C(=O)[O-])CCOCC1	REAL300018418903	0	45	0.0	-44.55	330.14	6.74	-37.81
CC([NH2+]CC1=NC2=C(CCCC2)N1)C1(C(=O)[O-])CCOCC1	REAL300018418904	0	47	0.0	-45.62	337.30	5.87	-39.75
CC([NH2+]CC1=CC=C2COCCC2=C1)C1(C(=O)[O-])CCOCC1	REAL300018418905	0	48	0.0	-40.70	348.04	6.91	-33.79
CC([NH2+]CC1=CC=CC=C1C1CCC1)C1(C(=O)[O-])CCOCC1	REAL300018418906	0	50	0.0	-38.03	353.71	9.37	-28.66
CC([NH2+]CC1=CN(C)N=C1C1CCOCC1)C1(C(=O)[O-])CCOCC1	REAL300018418907	0	54	0.0	-44.22	391.96	5.95	-38.27
CC([NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418908	0	48	0.0	-45.45	358.64	6.65	-38.80
CC([NH2+]C1CC(COCC2=CC=CC=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300018418909	0	54	0.0	-41.43	393.59	8.69	-32.74
CSC1=CC=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418910	0	44	0.0	-38.12	334.56	7.82	-30.30
CC([NH2+]CC1=CC=NN1C(C)(C)C)C1(C(=O)[O-])CCOCC1	REAL300018418911	0	49	0.0	-40.59	340.90	6.38	-34.21
CC([NH2+]C1CCC2=CC(Cl)=CC=C2C1)C1(C(=O)[O-])CCOCC1	REAL300018418912	0	47	0.0	-39.53	348.04	8.94	-30.59
CC(C)C1=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)N(C)N=C1	REAL300018418913	0	49	0.0	-44.83	355.58	6.39	-38.44
CC([NH2+]C1CC(C2=CC=CC=C2Br)C1)C1(C(=O)[O-])CCOCC1	REAL300018418914	0	47	0.0	-38.31	355.45	9.08	-29.23
CCC([NH2+]C(C)C1(C(=O)[O-])CCOCC1)C(C)CC1=CC=CC=C1	REAL300018418915	0	55	0.0	-38.98	377.30	9.79	-29.19
CC([NH2+]CC1=CC=C(CC2CC2)S1)C1(C(=O)[O-])CCOCC1	REAL300018418916	0	47	0.0	-38.65	359.55	9.04	-29.61
CC([NH2+]CC1=CC=C(OC2CC2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418917	0	48	0.0	-43.01	355.15	7.90	-35.11
CC([NH2+]CC1=CC=C(OC(F)(F)F)C=C1F)C1(C(=O)[O-])CCOCC1	REAL300018418918	0	44	0.0	-39.53	345.84	6.73	-32.80
CC([NH2+]CC1=CC=CC(C(F)(F)C(F)(F)F)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418919	0	46	0.0	-44.44	365.55	8.68	-35.76
CC1=NC=CN1C1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C(C)=C1	REAL300018418920	0	53	0.0	-47.73	389.49	9.93	-37.80
CC1=C(C)N(C2=CC=C(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)C=C2)C=N1	REAL300018418921	0	53	0.0	-49.15	392.03	10.51	-38.64
CC([NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418922	0	54	0.0	-38.86	388.77	10.83	-28.03
CC([NH2+]CC1=CC=C(CC[NH+](C)C)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418923	0	55	1.0	-72.79	395.13	9.66	-63.13
CC1=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)OC2=CC=C(F)C=C12	REAL300018418924	0	46	0.0	-45.89	348.98	8.13	-37.76
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418925	0	46	0.0	-39.90	345.82	8.42	-31.48
CC([NH2+]CC1=CC(C2=CC=CC=C2)=NN1C)C1(C(=O)[O-])CCOCC1	REAL300018418926	0	50	0.0	-47.81	374.36	8.07	-39.74
CC([NH2+]CC1=CN=CC(C(C)(C)C)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418927	0	51	0.0	-40.07	365.75	7.30	-32.77
CC([NH2+]CC1=CC2=C(Br)C=CC=C2S1)C1(C(=O)[O-])CCOCC1	REAL300018418928	0	43	0.0	-41.46	352.12	9.01	-32.45
CC([NH2+]CC1=NN(CC(F)(F)F)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418929	0	43	0.0	-46.85	336.57	5.98	-40.87
CC([NH2+]CC1=NC2=C(CCCC2)N1C)C1(C(=O)[O-])CCOCC1	REAL300018418930	0	50	0.0	-46.35	357.95	7.49	-38.86
CC([NH2+]CC1=CN(C)N=C1C(F)(F)F)C1(C(=O)[O-])CCOCC1	REAL300018418931	0	43	0.0	-51.03	331.06	5.68	-45.35
CC([NH2+]CC1=CC2=CC=CC=C2C=N1)C1(C(=O)[O-])CCOCC1	REAL300018418932	0	45	0.0	-42.40	335.50	7.23	-35.17
COC1=NC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CC=C1C	REAL300018418933	0	46	0.0	-44.05	341.65	4.19	-39.86
CC([NH2+]CC1=CC=CC(C(F)F)=C1F)C1(C(=O)[O-])CCOCC1	REAL300018418934	0	43	0.0	-40.13	332.89	7.85	-32.28
CC([NH2+]CC1=CC=CC2=C1COCC2)C1(C(=O)[O-])CCOCC1	REAL300018418935	0	48	0.0	-38.64	341.13	6.80	-31.84
CCOC1=CC=C(Cl)C=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418936	0	47	0.0	-37.07	361.01	7.73	-29.34
CC([NH2+]CC1=CNN=C1C1=CC=CC(F)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418937	0	47	0.0	-47.87	356.84	6.80	-41.07
CC([NH2+]CC1=CC2=C(CCCC2)O1)C1(C(=O)[O-])CCOCC1	REAL300018418938	0	47	0.0	-40.53	338.63	7.62	-32.91
CCC(C)N1N=CC=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418939	0	49	0.0	-43.66	355.61	6.68	-36.98
CC([NH2+]CC1=CN(C2CCCCC2)N=C1)C1(C(=O)[O-])CCOCC1	REAL300018418940	0	53	0.0	-42.98	378.99	7.85	-35.13
COC1=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=CC=C1C(C)(C)C	REAL300018418941	0	56	0.0	-37.26	387.56	8.62	-28.64
CC([NH2+]CC1=NC(Br)=CN1C)C1(C(=O)[O-])CCOCC1	REAL300018418942	0	40	0.0	-39.08	315.71	5.64	-33.44
COC1=CC(C)=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=N1	REAL300018418943	0	46	0.0	-44.91	336.60	4.23	-40.68
CC([NH2+]CC1=NC2=CC=CC=C2S1)C1(C(=O)[O-])CCOCC1	REAL300018418944	0	42	0.0	-38.39	326.02	6.24	-32.15
COC1=CC=CC(C2CC([NH2+]C(C)C3(C(=O)[O-])CCOCC3)C2)=C1	REAL300018418945	0	51	0.0	-43.63	362.50	7.82	-35.81
CC1=NOC(C2CC([NH2+]C(C)C3(C(=O)[O-])CCOCC3)C2)=N1	REAL300018418946	0	45	0.0	-40.28	328.68	4.17	-36.11
CC([NH2+]C1CC(C2CCOCC2)C1)C1(C(=O)[O-])CCOCC1	REAL300018418947	0	51	0.0	-39.45	349.37	6.36	-33.09
CC1=CC(C)=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C(C)=C1Br	REAL300018418948	0	49	0.0	-37.53	363.78	8.94	-28.59
CC([NH2+]CC=CC1=CC=C2OCOC2=C1)C1(C(=O)[O-])CCOCC1	REAL300018418949	0	47	0.0	-46.47	351.39	6.85	-39.62
CC([NH2+]CC1=CC=C(CC2CCC2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418950	0	53	0.0	-39.60	385.41	10.44	-29.16
COC(F)(F)C(F)(F)C1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1	REAL300018418951	0	50	0.0	-46.15	390.47	7.68	-38.47
COC1=CC=C(CC(C)[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C(C)=C1	REAL300018418952	0	53	0.0	-43.26	374.50	7.94	-35.32
CCC1=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=NN1CC	REAL300018418953	0	49	0.0	-42.99	347.55	6.63	-36.36
CC1=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C(C(F)(F)F)=CO1	REAL300018418954	0	43	0.0	-44.02	333.63	6.71	-37.31
CC([NH2+]CC1=CC=CC(C(C)(F)F)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418955	0	46	0.0	-41.81	347.58	8.33	-33.48
CC([NH2+]CC1=CC=C(C2=CSC=C2)N=C1)C1(C(=O)[O-])CCOCC1	REAL300018418956	0	46	0.0	-42.35	357.28	7.58	-34.77
CC([NH2+]CC1=CNN=C1C1=CN(C)N=C1)C1(C(=O)[O-])CCOCC1	REAL300018418957	0	47	0.0	-42.78	354.20	4.57	-38.21
COC1=CC=C(CCC(C)[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C(C)=C1	REAL300018418958	0	56	0.0	-40.77	387.85	8.39	-32.38
CC([NH2+]C1CC2CCCCCC2C1)C1(C(=O)[O-])CCOCC1	REAL300018418959	0	53	0.0	-37.53	342.23	8.34	-29.19
CC([NH2+]C1CCC(C)C2=CC=CC=C2C1)C1(C(=O)[O-])CCOCC1	REAL300018418960	0	53	0.0	-42.33	355.06	8.98	-33.35
CC([NH2+]CC1=CC=C(C2=CSC=C2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418961	0	47	0.0	-42.06	359.86	9.33	-32.73
CCOC1=CC(CCC(C)[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CC=C1O	REAL300018418962	0	57	0.0	-42.35	413.10	7.06	-35.29
CC([NH2+]CC1=CC=CC2=CC(Cl)=CC=C21)C1(C(=O)[O-])CCOCC1	REAL300018418963	0	46	0.0	-42.41	351.97	9.56	-32.85
COC1=C(C)C(C)=C(OC)C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1C	REAL300018418964	0	57	0.0	-38.03	401.95	7.47	-30.56
CC([NH2+]CC1=CC=CC=C1OC1CCCCC1)C1(C(=O)[O-])CCOCC1	REAL300018418965	0	57	0.0	-34.23	405.43	9.84	-24.39
CC([NH2+]CC1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418966	0	51	0.0	-44.91	400.88	10.30	-34.61
C=CCC1=CC=CC=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418967	0	47	0.0	-37.71	341.37	8.79	-28.92
CC([NH2+]CC1=CC=CC=C1COC1CCCCC1)C1(C(=O)[O-])CCOCC1	REAL300018418968	0	60	0.0	-40.67	424.48	10.42	-30.25
COC1=CC=CC(OC2=CC=C(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)C=C2)=C1	REAL300018418969	0	55	0.0	-48.18	413.68	9.07	-39.11
COC1=CC=CC=C1OC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1	REAL300018418970	0	55	0.0	-46.75	413.93	9.73	-37.02
COCC1=CC=CC=C1C[NH2+]C(C)C1(C(=O)[O-])CCOCC1	REAL300018418971	0	47	0.0	-40.92	340.73	6.76	-34.16
CC([NH2+]CC1=CC=CC=C1CC1=CC=C(Cl)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418972	0	53	0.0	-44.49	403.30	11.56	-32.93
CC([NH2+]CC1=CC=CC(SC(F)(F)F)=C1)C1(C(=O)[O-])CCOCC1	REAL300018418973	0	44	0.0	-40.95	350.75	8.26	-32.69
CC([NH2+]CC1=CC=C2CCOCC2=C1)C1(C(=O)[O-])CCOCC1	REAL300018418974	0	48	0.0	-40.33	347.99	6.88	-33.45
CC1=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)SC2=CC(F)=CC=C12	REAL300018418975	0	46	0.0	-43.83	354.71	8.94	-34.89
CC([NH2+]CC1=CC(C2=CC=NC=C2)=NN1)C1(C(=O)[O-])CCOCC1	REAL300018418976	0	46	0.0	-49.82	348.91	5.08	-44.74
COC1=CC=C(F)C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1OC	REAL300018418977	0	48	0.0	-38.31	358.66	6.09	-32.22
CCN1C=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C(C2CC2)=N1	REAL300018418978	0	50	0.0	-40.98	370.76	7.64	-33.34
COC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1OCCO	REAL300018418979	0	52	0.0	-46.61	386.32	3.84	-42.77
CC([NH2+]CC1=CN(C)N=C1C1=CC=NN1C)C1(C(=O)[O-])CCOCC1	REAL300018418980	0	50	0.0	-43.58	379.75	5.79	-37.79
CC([NH2+]CC1=CON=C1C(C)(C)C)C1(C(=O)[O-])CCOCC1	REAL300018418981	0	48	0.0	-43.12	342.54	6.70	-36.42
CC([NH2+]CC1=CC2=CN=CC=C2C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418982	0	45	0.0	-44.45	335.35	7.28	-37.17
COC1=CC(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=CC=C1OCC1CCCO1	REAL300018418983	0	59	0.0	-45.58	432.03	7.44	-38.14
CC1=CC2=CC=CC(C[NH2+]C(C)C3(C(=O)[O-])CCOCC3)=C2O1	REAL300018418984	0	46	0.0	-38.28	343.53	8.07	-30.21
CC([NH2+]CC1=CC=CC(F)=C1C(F)(F)F)C1(C(=O)[O-])CCOCC1	REAL300018418985	0	43	0.0	-40.25	328.27	7.97	-32.28
CC([NH2+]CC1=C(F)C=CC=C1OCC(F)(F)F)C1(C(=O)[O-])CCOCC1	REAL300018418986	0	47	0.0	-37.86	369.26	7.57	-30.29
CC([NH2+]CC1=CON=C1C1CCC1)C1(C(=O)[O-])CCOCC1	REAL300018418987	0	46	0.0	-45.61	338.97	6.97	-38.64
CC([NH2+]CC1=CC=C(C(F)(F)F)C=C1F)C1(C(=O)[O-])CCOCC1	REAL300018418988	0	43	0.0	-47.71	337.54	7.97	-39.74
CC(C)OC1=CC=C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)C=C1F	REAL300018418989	0	50	0.0	-46.76	368.90	7.80	-38.96
CC1=NN(C2CCCC2)C(C[NH2+]C(C)C2(C(=O)[O-])CCOCC2)=C1	REAL300018418990	0	53	0.0	-44.17	382.56	7.95	-36.22
CC([NH2+]CC1=CC=NN1CC(F)F)C1(C(=O)[O-])CCOCC1	REAL300018418991	0	43	0.0	-50.24	325.20	5.72	-44.52
CC([NH2+]CC1=CC2=C[NH+]=CC=C2N1)C1(C(=O)[O-])CCOCC1	REAL300018418992	0	44	1.0	-77.69	324.34	5.57	-72.12
CC([NH2+]CC1=CN(C2=CC=CC(F)=C2)N=C1)C1(C(=O)[O-])CCOCC1	REAL300018418993	0	47	0.0	-44.36	359.59	8.08	-36.28
CC([NH2+]CC1=NN(C2CCC2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418994	0	47	0.0	-42.95	340.40	6.49	-36.46
CC([NH2+]CC1=NN(CC(F)F)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418995	0	43	0.0	-47.19	330.53	5.82	-41.37
CC([NH2+]CC1=NN(C2CC2(F)F)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418996	0	44	0.0	-47.59	340.21	6.36	-41.23
CC([NH2+]CC1=CC(Br)=CC2=CC=CN=C21)C1(C(=O)[O-])CCOCC1	REAL300018418997	0	45	0.0	-37.11	355.39	8.04	-29.07
CC([NH2+]CC1=NN(C2CCCC2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418998	0	50	0.0	-42.20	358.54	7.19	-35.01
CC([NH2+]CC1=C2OC=CC2=C(F)C=C1)C1(C(=O)[O-])CCOCC1	REAL300018418999	0	43	0.0	-42.45	328.06	7.31	-35.14
CC([NH2+]CC1=C2OC=CC2=CC(Cl)=C1)C1(C(=O)[O-])CCOCC1	REAL300018419000	0	43	0.0	-40.27	338.36	7.76	-32.51
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC(Cl)=CC=C2[N+](=O)[O-])S1	REAL300018422150	0	34	0.0	-75.60	325.88	7.99	-67.61
CC1(C)CC([NH2+]CCC2=NC=C(C(=O)[O-])S2)CC(C)(C)C1	REAL300018422151	0	47	0.0	-73.65	359.17	8.18	-65.47
O=C([O-])C1=CN=C(CC[NH2+]C2CCC3=CC(Br)=CC=C3C2)S1	REAL300018422152	0	39	0.0	-80.94	347.97	9.05	-71.89
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422153	0	45	0.0	-76.50	378.25	9.08	-67.42
COC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C(Cl)=C1OC	REAL300018422154	0	40	0.0	-77.15	363.98	6.68	-70.47
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(C3=CC=CS3)C=C2)S1	REAL300018422155	0	39	0.0	-77.92	356.75	9.51	-68.41
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC3=CC=CC=C3S2)S1	REAL300018422156	0	35	0.0	-75.95	326.77	8.44	-67.51
CC(C)OC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1	REAL300018422157	0	42	0.0	-76.83	358.67	7.75	-69.08
CCCCCCCOC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1	REAL300018422158	0	54	0.0	-76.71	448.23	11.04	-65.67
CC(C[NH2+]CCC1=NC=C(C(=O)[O-])S1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018422159	0	53	0.0	-75.04	422.36	11.25	-63.79
O=C([O-])C1=CN=C(CC[NH2+]CC2=C3NC=CC3=CC=C2)S1	REAL300018422160	0	36	0.0	-76.48	320.75	6.90	-69.58
O=C([O-])C1=CN=C(CC[NH2+]CC2=CSC([N+](=O)[O-])=C2)S1	REAL300018422161	0	31	0.0	-89.80	309.43	6.70	-83.10
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=CC=C2N2CCOCC2)S1	REAL300018422162	0	45	0.0	-73.44	375.16	6.46	-66.98
CC(C)CC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1	REAL300018422163	0	44	0.0	-73.83	370.58	9.58	-64.25
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COC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C2=CC=CC=C12	REAL300018422184	0	42	0.0	-78.19	358.71	8.38	-69.81
CN1C2=CC=CC=C2N=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422185	0	38	0.0	-80.31	335.81	7.24	-73.07
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COC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1OCC1=CC=CN=C1	REAL300018422188	0	49	0.0	-85.35	424.74	8.28	-77.07
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COC1=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C(C2=CC=CC=C2)C=C1OC	REAL300018422190	0	50	0.0	-74.31	420.60	9.50	-64.81
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CS(=O)(=O)NC1=CC=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C1	REAL300018422193	0	40	0.0	-87.52	362.97	3.61	-83.91
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CC1(C)CCC2=CC(C[NH2+]CCC3=NC=C(C(=O)[O-])S3)=CC=C2O1	REAL300018422197	0	46	0.0	-77.12	380.02	8.71	-68.41
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422198	0	47	0.0	-72.69	368.67	9.84	-62.85
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CN1CCN(C2=CC=C(C[NH2+]CCC3=NC=C(C(=O)[O-])S3)C=C2)CC1	REAL300018422202	1	49	0.0	-75.80	398.60	5.59	-70.21
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CC1=NN(C2=CC=C(Cl)C=C2)C(C)=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422210	0	45	0.0	-80.83	401.46	9.49	-71.34
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CC1=NN(C2=CC=C(F)C=C2F)C(C)=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422212	0	45	0.0	-84.48	400.36	9.24	-75.24
CC(C)(C)N1C=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=N1	REAL300018422213	0	41	0.0	-76.75	352.14	6.72	-70.03
CC1=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=CC(C)=C1OCC1=CC=CC=N1	REAL300018422214	0	51	0.0	-79.91	435.22	9.99	-69.92
C[NH+]1CCN(C2=CC=CC(Cl)=C2C[NH2+]CCC2=NC=C(C(=O)[O-])S2)CC1	REAL300018422215	0	50	1.0	-119.80	417.90	9.07	-110.73
CN1CCN(C2=CC=CC(Cl)=C2C[NH2+]CCC2=NC=C(C(=O)[O-])S2)CC1	REAL300018422215	1	49	0.0	-67.63	415.11	6.71	-60.92
CN(C1=CC=CC=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1)C1CC[NH+](C)CC1	REAL300018422216	0	56	1.0	-120.58	434.81	9.82	-110.76
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O=C([O-])C1=CN=C(CC[NH2+]CC2=CC(Cl)=CC=C2OC(F)F)S1	REAL300018422219	0	36	0.0	-76.84	344.02	7.05	-69.79
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(C3=CC=CC(Cl)=C3)S2)S1	REAL300018422220	0	39	0.0	-76.81	373.96	10.18	-66.63
O=C([O-])C1=CN=C(CC[NH2+]CC2=CNN=C2C2=CC=C3OCOC3=C2)S1	REAL300018422221	0	42	0.0	-81.31	371.88	5.41	-75.90
COC1=CC=CC(C2=NNC=C2C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C1	REAL300018422222	0	43	0.0	-78.45	374.89	6.05	-72.40
COC1=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=CC=C1OCC(F)(F)F	REAL300018422223	0	43	0.0	-84.63	389.56	7.48	-77.15
O=C([O-])C1=CN=C(CC[NH2+]CC2=CN=C(N3CCCC3)N=C2)S1	REAL300018422224	0	42	0.0	-82.50	358.40	6.77	-75.73
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(OCC3=CC=NC=C3)C=C2)S1	REAL300018422225	0	45	0.0	-80.88	395.53	8.42	-72.46
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=CC(OCC3=CC=CC=N3)=C2)S1	REAL300018422226	0	45	0.0	-78.69	393.42	8.48	-70.21
C[NH+](C)CCOC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1	REAL300018422227	0	48	1.0	-113.36	397.62	8.58	-104.78
CC(C)C1=NN(C)C=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422228	0	41	0.0	-78.14	354.60	6.54	-71.60
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC(Br)=C3OCCOC3=C2)S1	REAL300018422229	0	38	0.0	-81.20	354.24	6.72	-74.48
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(N3C=CC(C(F)(F)F)=N3)C=C2)S1	REAL300018422230	0	42	0.0	-85.93	388.91	9.05	-76.88
COCCOC1=CC=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C1	REAL300018422231	0	43	0.0	-77.17	374.37	6.39	-70.78
COC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1Cl	REAL300018422232	0	36	0.0	-80.38	334.92	6.75	-73.63
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC3=CC(Br)=CC=C3OC2)S1	REAL300018422233	0	38	0.0	-79.96	356.76	8.01	-71.95
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC3=CC(Cl)=CC(Cl)=C3OC2)S1	REAL300018422234	0	38	0.0	-82.11	368.28	8.44	-73.67
O=C([O-])C1=CN=C(CC[NH2+]CC2=CSC(C3=CC=CC=N3)=N2)S1	REAL300018422235	0	37	0.0	-76.35	349.65	5.82	-70.53
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CC(C)N1C2=CC=CC=C2N=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422237	0	44	0.0	-79.55	370.77	8.47	-71.08
COC1=NC=C(Br)C=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422238	0	35	0.0	-74.62	336.49	4.26	-70.36
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(Br)C=N2)S1	REAL300018422239	0	31	0.0	-76.29	305.68	5.66	-70.63
O=C([O-])C1=CN=C(CC[NH2+]CC2=CN=C(N3CCOCC3)S2)S1	REAL300018422240	0	41	0.0	-78.23	363.07	4.21	-74.02
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=CC3=NC=CC=C23)S1	REAL300018422241	0	37	0.0	-82.02	325.50	7.15	-74.87
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=CC(OCC(F)(F)F)=C2)S1	REAL300018422242	0	39	0.0	-78.35	360.32	7.59	-70.76
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=CC3=C2OCCO3)S1	REAL300018422243	0	38	0.0	-73.73	332.31	6.10	-67.63
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=CC3=C2OCCCO3)S1	REAL300018422244	0	41	0.0	-77.09	349.20	6.92	-70.17
O=C([O-])C1=CN=C(CC[NH2+]C2CC(C3=CC=CC(Cl)=C3)C2)S1	REAL300018422245	0	39	0.0	-78.53	348.92	9.20	-69.33
O=C([O-])C1=CN=C(CC[NH2+]C2CC(C3=CC=CC(Br)=C3)C2)S1	REAL300018422246	0	39	0.0	-78.50	353.48	9.29	-69.21
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O=C([O-])C1=CN=C(CC[NH2+]CC2=CN=C(C3=CC=CC=C3)N=C2)S1	REAL300018422248	0	40	0.0	-83.82	358.55	8.18	-75.64
O=C([O-])C1=CN=C(CC[NH2+]CC2=CN=C(N3CCOCC3)N=C2)S1	REAL300018422249	0	43	0.0	-84.01	367.53	5.27	-78.74
CCCN1C2=CC=CC=C2N=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422250	0	44	0.0	-78.02	375.23	8.97	-69.05
CCCOC1=CC=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C1	REAL300018422251	0	42	0.0	-75.45	362.24	7.91	-67.54
C#CCCOC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1	REAL300018422252	0	41	0.0	-77.82	368.02	8.44	-69.38
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC(C3=CC=CC=C3)=CS2)S1	REAL300018422253	0	39	0.0	-76.15	355.43	9.48	-66.67
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CC1=C2C=C(C[NH2+]CCC3=NC=C(C(=O)[O-])S3)C=NC2=NN1	REAL300018422255	0	37	0.0	-90.06	332.45	5.41	-84.65
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=CC(OC3CCCC3)=C2)S1	REAL300018422256	0	46	0.0	-75.25	384.11	9.11	-66.14
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CN1C=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C(C2=CC=CN=C2)=N1	REAL300018422258	0	41	0.0	-76.40	363.45	6.28	-70.12
CN1C=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C(C2=CC=NC=C2)=N1	REAL300018422259	0	41	0.0	-78.71	363.74	6.31	-72.40
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CN(C)C1=NC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)S1	REAL300018422261	0	36	0.0	-75.30	330.72	5.89	-69.41
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COC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1C(C)(C)C	REAL300018422396	0	48	0.0	-76.40	390.06	8.88	-67.52
CC(C)(C)OC1=CC=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C1	REAL300018422397	0	45	0.0	-74.93	369.79	8.03	-66.90
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CCOC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C(C)=C1	REAL300018422400	0	42	0.0	-76.06	355.56	7.73	-68.33
COC1=CC(C)=CC=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422401	0	39	0.0	-70.14	338.96	6.92	-63.22
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COCC1=CSC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C1	REAL300018422405	0	36	0.0	-74.96	334.91	5.73	-69.23
CCCC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)S1	REAL300018422406	0	38	0.0	-72.64	344.48	8.36	-64.28
CC1=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=CC=C1[N+](=O)[O-]	REAL300018422407	0	37	0.0	-87.32	327.00	8.02	-79.30
CC1=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=CC=C1Br	REAL300018422408	0	35	0.0	-78.61	328.89	8.08	-70.53
COC1=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=CC=C1Cl	REAL300018422409	0	36	0.0	-81.92	334.92	6.75	-75.17
COC1=CC=CC(C)=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422410	0	39	0.0	-69.61	334.56	6.76	-62.85
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CC1=CC=CN2C(C[NH2+]CCC3=NC=C(C(=O)[O-])S3)=CN=C12	REAL300018422418	0	38	0.0	-81.52	337.68	7.93	-73.59
CN1C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=CN=C1Cl	REAL300018422419	0	32	0.0	-82.69	305.72	5.76	-76.93
CN1C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=CN=C1Br	REAL300018422420	0	32	0.0	-82.60	310.01	5.79	-76.81
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CC(CCC1=NNC2=CC=CC=C21)[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422429	0	44	0.0	-77.75	373.44	7.63	-70.12
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CC1=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=CC2=CC=CN=C12	REAL300018422434	0	40	0.0	-82.12	350.63	8.09	-74.03
CCCOC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1C	REAL300018422435	0	45	0.0	-76.73	382.32	8.67	-68.06
COC1=C(C)C=NC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C1C	REAL300018422436	0	41	0.0	-74.37	351.85	5.70	-68.67
COC1=CC2=CC=CC=C2C=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422437	0	42	0.0	-73.70	363.21	8.54	-65.16
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CC1CC([NH2+]CCC2=NC=C(C(=O)[O-])S2)CC[N@H+]1CC1=CC=CC=C1	REAL300018422442	1	51	1.0	-136.77	389.64	9.63	-127.14
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CCC(C)CN(C)C1=CC=C(F)C=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422443	0	52	0.0	-69.09	417.41	10.24	-58.85
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CC(C)(C)C1CCCC([NH2+]CCC2=NC=C(C(=O)[O-])S2)CC1	REAL300018422512	0	50	0.0	-73.47	368.97	8.76	-64.71
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COC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C(Br)=C1	REAL300018422516	0	36	0.0	-73.18	335.15	6.74	-66.44
COCC1=CC=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C1	REAL300018422517	0	39	0.0	-76.52	344.45	6.62	-69.90
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422518	0	42	0.0	-81.71	385.34	9.16	-72.55
CN(C)CC1=NC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=CS1	REAL300018422519	0	39	0.0	-72.39	350.43	3.39	-69.00
CN(C)CC1=NC(CNCCC2=NC=C(C(=O)[O-])S2)=CS1	REAL300018422519	1	38	-1.0	-46.50	348.78	2.21	-44.29
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CC1=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C(OC(F)F)C=C1C	REAL300018422521	0	42	0.0	-74.73	365.62	7.74	-66.99
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422522	0	49	0.0	-77.62	400.82	8.06	-69.56
COC1=CC(C)=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1OC	REAL300018422523	0	43	0.0	-79.67	362.88	6.71	-72.96
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COC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1COC1=CC=CC=C1	REAL300018422527	0	50	0.0	-77.36	427.33	9.62	-67.74
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COC1=CC=C(CC(C)[NH2+]CCC2=NC=C(C(=O)[O-])S2)C(C)=C1OC	REAL300018422532	0	49	0.0	-78.31	401.82	8.02	-70.29
COC1=CC=C(N2C=C(C[NH2+]CCC3=NC=C(C(=O)[O-])S3)C=N2)C=C1	REAL300018422533	0	43	0.0	-82.52	377.71	7.41	-75.11
CC(CCC1=CSC=C1)[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422534	0	38	0.0	-75.17	336.33	7.96	-67.21
COCCC1=CC=C(OCC(C)[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1	REAL300018422535	0	49	0.0	-74.88	411.12	7.64	-67.24
CCC(CC1=CC=C(Br)C=C1)[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422536	0	41	0.0	-73.14	358.58	9.39	-63.75
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422537	0	42	0.0	-81.94	380.73	9.33	-72.61
CN(CC1=CC=CS1)C1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1	REAL300018422538	0	47	0.0	-74.82	409.59	10.25	-64.57
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CN1N=CC2=CC(C[NH2+]CCC3=NC=C(C(=O)[O-])S3)=CN=C21	REAL300018422544	0	37	0.0	-86.62	333.69	6.03	-80.59
CC(CCC1=CC=C(F)C=C1F)[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422545	0	41	0.0	-75.39	358.21	9.14	-66.25
CC(C)SC1=CC=CC(Cl)=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422546	0	42	0.0	-65.44	378.52	9.59	-55.85
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C[N@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422548	0	53	1.0	-130.76	405.48	10.70	-120.06
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CN(CC1=CC=CC=C1)CC(C)(C)C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422548	1	52	0.0	-74.11	411.15	8.98	-65.13
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422549	0	44	0.0	-75.55	376.02	9.76	-65.79
COCC(CC1CCOCC1)[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422550	0	46	0.0	-72.86	367.83	5.24	-67.62
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CN1CCN(C2=NC=C(C[NH2+]CCC3=NC=C(C(=O)[O-])S3)C=N2)CC1	REAL300018422552	0	47	0.0	-82.70	392.76	5.18	-77.52
C[NH+]1CCN(C2=NC=C(C[NH2+]CCC3=NC=C(C(=O)[O-])S3)C=N2)CC1	REAL300018422552	1	48	1.0	-121.50	395.65	7.55	-113.95
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CN1C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=NC2=CC(C(F)(F)F)=CC=C21	REAL300018422555	0	41	0.0	-83.77	374.76	8.24	-75.53
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CC1CCC2=C(C1)SC(C[NH2+]CCC1=NC=C(C(=O)[O-])S1)=N2	REAL300018422557	0	41	0.0	-73.15	358.70	7.25	-65.90
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CC1(C)CC2(CC([NH2+]CCC3=NC=C(C(=O)[O-])S3)C2)CO1	REAL300018422560	0	43	0.0	-77.39	353.42	6.46	-70.93
O=C([O-])C1=CN=C(CC[NH2+]C2CCOC3=CC=CC=C3C2)S1	REAL300018422561	0	40	0.0	-78.21	334.00	7.15	-71.06
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CN1C=NC2=CC=CC(C[NH2+]CCC3=NC=C(C(=O)[O-])S3)=C21	REAL300018422563	0	38	0.0	-81.58	327.79	8.14	-73.44
COC1=CC=C(C)C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C1	REAL300018422564	0	39	0.0	-74.54	333.70	6.81	-67.73
O=C([O-])C1=CN=C(CC[NH2+]CC2=NOC(C3CCC3)=C2)S1	REAL300018422565	0	38	0.0	-74.54	334.54	7.13	-67.41
O=C([O-])C1=CN=C(CCNCC2=NOC(C3CCC3)=C2)S1	REAL300018422565	1	37	-1.0	-47.10	331.38	5.79	-41.31
CC1(C2=CC(C[NH2+]CCC3=NC=C(C(=O)[O-])S3)=NO2)CC1	REAL300018422566	0	38	0.0	-74.70	336.97	7.06	-67.64
CC1(C2=CC(CNCCC3=NC=C(C(=O)[O-])S3)=NO2)CC1	REAL300018422566	1	37	-1.0	-47.17	333.81	5.69	-41.48
CC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C(C)=C1C	REAL300018422567	0	41	0.0	-72.94	338.94	8.62	-64.32
CC(C)(C)C1=CC=CC=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422568	0	44	0.0	-68.49	342.76	9.08	-59.41
O=C([O-])C1=CN=C(CC[NH2+]CC2=CN=C3CCCCCN23)S1	REAL300018422569	0	42	0.0	-79.23	345.45	7.29	-71.94
COC1=CC=C2SC(C[NH2+]CCC3=NC=C(C(=O)[O-])S3)=CC2=C1	REAL300018422570	0	39	0.0	-77.60	356.32	7.73	-69.87
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC(C3=CC=CC=C3)=NO2)S1	REAL300018422571	0	38	0.0	-84.05	344.35	8.06	-75.99
CCN1CCC2=CC(C[NH2+]CCC3=NC=C(C(=O)[O-])S3)=CC=C21	REAL300018422572	0	44	0.0	-76.43	368.69	7.52	-68.91
CC1(C)CC2(CO1)CCC([NH2+]CCC1=NC=C(C(=O)[O-])S1)CC2	REAL300018422573	0	49	0.0	-78.27	376.48	7.18	-71.09
CSC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1Cl	REAL300018422574	0	36	0.0	-80.82	344.61	8.36	-72.46
CC1=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=CC=C1C1CC1	REAL300018422575	0	42	0.0	-74.57	356.41	9.50	-65.07
COC1=CC=CC2=C1CCCC([NH2+]CCC1=NC=C(C(=O)[O-])S1)C2	REAL300018422576	0	46	0.0	-78.85	368.63	8.28	-70.57
CCOC1=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=CC=N1	REAL300018422577	0	38	0.0	-80.49	338.33	4.54	-75.95
CC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1C1CC1	REAL300018422578	0	42	0.0	-74.63	356.42	9.51	-65.12
CC1=NN(C2=CC=C(C[NH2+]CCC3=NC=C(C(=O)[O-])S3)C(C)=C2)C=C1	REAL300018422579	0	45	0.0	-82.92	385.05	9.22	-73.70
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(C(F)(F)C(F)(F)F)C=C2)S1	REAL300018422580	0	38	0.0	-81.45	360.58	8.76	-72.69
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422581	0	42	0.0	-81.80	379.75	9.19	-72.61
CC1=NN(C2=CC=C(C[NH2+]CCC3=NC=C(C(=O)[O-])S3)C=C2)C=C1Cl	REAL300018422582	0	42	0.0	-83.26	386.30	9.18	-74.08
O=C([O-])C1=CN=C(CC[NH2+]CC2=CN=C(C3CCOCC3)O2)S1	REAL300018422583	0	42	0.0	-79.83	361.66	3.36	-76.47
CC1OC2=CC=C(C[NH2+]CCC3=NC=C(C(=O)[O-])S3)C=C2C1C	REAL300018422584	0	43	0.0	-78.92	362.77	8.00	-70.92
CC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1OC(F)F	REAL300018422585	0	39	0.0	-75.43	348.72	7.22	-68.21
CC(C)C1=CC=C(O)C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C1	REAL300018422586	0	42	0.0	-75.44	357.28	6.20	-69.24
CC1=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)NN=C1C(F)(F)F	REAL300018422587	0	35	0.0	-86.08	327.12	4.75	-81.33
O=C([O-])C1=CN=C(CC[NH2+]CC2=NC(C3CC3)=CS2)S1	REAL300018422588	0	35	0.0	-74.19	325.02	6.10	-68.09
O=C([O-])C1=CN=C(CCNCC2=NC(C3CC3)=CS2)S1	REAL300018422588	1	34	-1.0	-46.76	321.86	4.75	-42.01
O=C([O-])C1=CN=C(CC[NH2+]CC2=CN(CC3CC3)N=N2)S1	REAL300018422589	0	38	0.0	-79.59	338.92	5.80	-73.79
O=C([O-])C1=CN=C(CCNCC2=CN(CC3CC3)N=N2)S1	REAL300018422589	1	37	-1.0	-51.15	335.77	4.42	-46.73
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C3CCOC3=C2)S1	REAL300018422590	0	37	0.0	-77.29	325.24	6.74	-70.55
O=C([O-])C1=CN=C(CC[NH2+]CC2=NC3=C(CCCC3)N2)S1	REAL300018422591	0	39	0.0	-76.43	332.34	5.97	-70.46
O=C([O-])C1=CN=C(CCNCC2=NC3=C(CCCC3)N2)S1	REAL300018422591	1	38	-1.0	-48.88	329.18	4.61	-44.27
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C3COCCC3=C2)S1	REAL300018422592	0	40	0.0	-76.97	343.09	6.98	-69.99
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=CC=C2C2CCC2)S1	REAL300018422593	0	42	0.0	-73.56	348.77	9.36	-64.20
CN1C=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C(C2CCOCC2)=N1	REAL300018422594	0	46	0.0	-81.97	387.17	6.04	-75.93
O=C([O-])C1=CN=C(CC[NH2+]CC2=CN=CC(C3=CC=CN=C3)=C2)S1	REAL300018422595	0	40	0.0	-83.02	353.67	6.74	-76.28
O=C([O-])C1=CN=C(CC[NH2+]C2CC(COCC3=CC=CC=C3)C2)S1	REAL300018422596	0	46	0.0	-76.90	392.43	8.89	-68.01
CSC1=CC=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C1	REAL300018422597	0	36	0.0	-75.82	329.60	7.91	-67.91
CC(C)(C)N1N=CC=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422598	0	41	0.0	-77.23	336.31	6.53	-70.70
O=C([O-])C1=CN=C(CC[NH2+]C2CCC3=CC(Cl)=CC=C3C2)S1	REAL300018422599	0	39	0.0	-80.85	343.41	8.95	-71.90
CC(C)C1=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)N(C)N=C1	REAL300018422600	0	41	0.0	-80.43	351.53	6.38	-74.05
O=C([O-])C1=CN=C(CC[NH2+]C2CC(C3=CC=CC=C3Br)C2)S1	REAL300018422601	0	39	0.0	-78.64	350.86	9.19	-69.45
CCC([NH2+]CCC1=NC=C(C(=O)[O-])S1)C(C)CC1=CC=CC=C1	REAL300018422602	0	47	0.0	-75.33	373.14	9.92	-65.41
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(CC3CC3)S2)S1	REAL300018422603	0	39	0.0	-72.96	354.58	9.14	-63.82
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(OC3CC3)C=C2)S1	REAL300018422604	0	40	0.0	-77.88	349.93	7.87	-70.01
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(OC(F)(F)F)C=C2F)S1	REAL300018422605	0	36	0.0	-77.03	340.94	6.71	-70.32
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=CC(C(F)(F)C(F)(F)F)=C2)S1	REAL300018422606	0	38	0.0	-79.95	360.58	8.77	-71.18
CC1=NC=CN1C1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C(C)=C1	REAL300018422607	0	45	0.0	-84.74	384.58	9.91	-74.83
CC1=C(C)N(C2=CC=C(C[NH2+]CCC3=NC=C(C(=O)[O-])S3)C=C2)C=N1	REAL300018422608	0	45	0.0	-85.49	390.23	10.63	-74.86
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(C3CC3)C(C3CC3)=C2)S1	REAL300018422609	0	46	0.0	-75.32	384.34	10.92	-64.40
C[NH+](C)CCC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1	REAL300018422610	0	47	1.0	-113.29	390.22	9.64	-103.65
CC1=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)OC2=CC=C(F)C=C12	REAL300018422611	0	38	0.0	-79.45	343.22	8.09	-71.36
CC(CC1=CC=C(Cl)C=C1F)[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422612	0	38	0.0	-68.74	343.50	9.03	-59.71
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422613	0	42	0.0	-83.94	369.49	8.06	-75.88
CC(C)(C)C1=CN=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C1	REAL300018422614	0	43	0.0	-78.32	360.78	7.39	-70.93
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC3=C(Br)C=CC=C3S2)S1	REAL300018422615	0	35	0.0	-75.75	347.21	9.01	-66.74
O=C([O-])C1=CN=C(CC[NH2+]CC2=NN(CC(F)(F)F)C=C2)S1	REAL300018422616	0	35	0.0	-77.57	331.67	5.97	-71.60
O=C([O-])C1=CN=C(CCNCC2=NN(CC(F)(F)F)C=C2)S1	REAL300018422616	1	34	-1.0	-51.91	328.51	4.60	-47.31
CN1C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=NC2=C1CCCC2	REAL300018422617	0	42	0.0	-76.80	352.10	7.57	-69.23
CN1C(CNCCC2=NC=C(C(=O)[O-])S2)=NC2=C1CCCC2	REAL300018422617	1	41	-1.0	-49.81	348.94	6.21	-43.60
CN1C=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C(C(F)(F)F)=N1	REAL300018422618	0	35	0.0	-77.66	327.83	5.73	-71.93
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC3=CC=CC=C3C=N2)S1	REAL300018422619	0	37	0.0	-73.39	330.54	7.32	-66.07
COC1=NC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=CC=C1C	REAL300018422620	0	38	0.0	-75.51	336.69	4.29	-71.22
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=CC(C(F)F)=C2F)S1	REAL300018422621	0	35	0.0	-76.31	325.21	7.77	-68.54
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=CC3=C2COCC3)S1	REAL300018422622	0	40	0.0	-76.60	336.09	6.89	-69.71
CCOC1=CC=C(Cl)C=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422623	0	39	0.0	-71.81	356.11	7.71	-64.10
O=C([O-])C1=CN=C(CC[NH2+]CC2=CNN=C2C2=CC=CC(F)=C2)S1	REAL300018422624	0	39	0.0	-79.99	351.82	6.82	-73.17
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC3=C(CCCC3)O2)S1	REAL300018422625	0	39	0.0	-74.07	333.67	7.73	-66.34
CCC(C)N1N=CC=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422626	0	41	0.0	-80.03	350.70	6.68	-73.35
O=C([O-])C1=CN=C(CC[NH2+]CC2=CN(C3CCCCC3)N=C2)S1	REAL300018422627	0	45	0.0	-76.92	374.04	7.95	-68.97
COC1=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=CC=C1C(C)(C)C	REAL300018422628	0	48	0.0	-70.79	382.84	8.63	-62.16
CN1C=C(Br)N=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422629	0	32	0.0	-80.30	311.60	5.76	-74.54
CN1C=C(Br)N=C1CNCCC1=NC=C(C(=O)[O-])S1	REAL300018422629	1	31	-1.0	-49.10	308.44	4.41	-44.69
COC1=CC(C)=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=N1	REAL300018422630	0	38	0.0	-79.67	331.70	4.21	-75.46
O=C([O-])C1=CN=C(CC[NH2+]CC2=NC3=CC=CC=C3S2)S1	REAL300018422631	0	34	0.0	-75.55	321.05	6.34	-69.21
COC1=CC=CC(C2CC([NH2+]CCC3=NC=C(C(=O)[O-])S3)C2)=C1	REAL300018422632	0	43	0.0	-77.97	361.69	7.98	-69.99
CC1=NOC(C2CC([NH2+]CCC3=NC=C(C(=O)[O-])S3)C2)=N1	REAL300018422633	0	37	0.0	-84.09	326.75	4.31	-79.78
O=C([O-])C1=CN=C(CC[NH2+]C2CC(C3CCOCC3)C2)S1	REAL300018422634	0	43	0.0	-76.36	350.68	6.64	-69.72
CC1=CC(C)=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C(C)=C1Br	REAL300018422635	0	41	0.0	-75.85	358.84	9.05	-66.80
O=C([O-])C1=CN=C(CC[NH2+]CC=CC2=CC=C3OCOC3=C2)S1	REAL300018422636	0	39	0.0	-83.47	346.49	6.85	-76.62
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(CC3CCC3)C=C2)S1	REAL300018422637	0	45	0.0	-73.83	380.50	10.41	-63.42
COC(F)(F)C(F)(F)C1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1	REAL300018422638	0	42	0.0	-82.31	385.58	7.67	-74.64
COC1=CC=C(CC(C)[NH2+]CCC2=NC=C(C(=O)[O-])S2)C(C)=C1	REAL300018422639	0	45	0.0	-74.71	370.13	7.97	-66.74
CCC1=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=NN1CC	REAL300018422640	0	41	0.0	-74.88	348.75	6.81	-68.07
CC1=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C(C(F)(F)F)=CO1	REAL300018422641	0	35	0.0	-73.08	328.73	6.68	-66.40
CC(F)(F)C1=CC=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C1	REAL300018422642	0	38	0.0	-77.80	342.59	8.42	-69.38
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)S1	REAL300018422643	0	38	0.0	-81.01	352.31	7.67	-73.34
CN1C=C(C2=NNC=C2C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=N1	REAL300018422644	0	39	0.0	-77.56	349.89	4.60	-72.96
COC1=CC=C(CCC(C)[NH2+]CCC2=NC=C(C(=O)[O-])S2)C(C)=C1	REAL300018422645	0	48	0.0	-79.01	391.17	8.79	-70.22
O=C([O-])C1=CN=C(CC[NH2+]C2CC3CCCCCC3C2)S1	REAL300018422646	0	45	0.0	-73.68	343.95	8.49	-65.19
CC1CCC([NH2+]CCC2=NC=C(C(=O)[O-])S2)CC2=CC=CC=C21	REAL300018422647	0	45	0.0	-77.28	357.16	9.36	-67.92
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(C3=CSC=C3)C=C2)S1	REAL300018422648	0	39	0.0	-77.11	354.95	9.32	-67.79
CCOC1=CC(CCC(C)[NH2+]CCC2=NC=C(C(=O)[O-])S2)=CC=C1O	REAL300018422649	0	49	0.0	-81.76	408.46	7.07	-74.69
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=CC3=CC(Cl)=CC=C32)S1	REAL300018422650	0	38	0.0	-78.99	347.06	9.53	-69.46
COC1=C(C)C(C)=C(OC)C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C1C	REAL300018422651	0	49	0.0	-72.16	401.49	7.58	-64.58
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=CC=C2OC2CCCCC2)S1	REAL300018422652	0	49	0.0	-70.04	398.95	9.73	-60.31
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(OC3=CC=CC(Cl)=C3)C=C2)S1	REAL300018422653	0	43	0.0	-79.76	394.80	10.25	-69.51
C=CCC1=CC=CC=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422654	0	39	0.0	-73.92	336.52	8.76	-65.16
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=CC=C2COC2CCCCC2)S1	REAL300018422655	0	52	0.0	-76.14	419.62	10.41	-65.73
COC1=CC=CC(OC2=CC=C(C[NH2+]CCC3=NC=C(C(=O)[O-])S3)C=C2)=C1	REAL300018422656	0	47	0.0	-83.96	407.58	9.04	-74.92
COC1=CC=CC=C1OC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1	REAL300018422657	0	47	0.0	-79.91	408.68	9.67	-70.24
COCC1=CC=CC=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422658	0	39	0.0	-76.12	335.86	6.74	-69.38
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=CC=C2CC2=CC=C(Cl)C=C2)S1	REAL300018422659	0	45	0.0	-80.98	398.47	11.61	-69.37
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=CC(SC(F)(F)F)=C2)S1	REAL300018422660	0	36	0.0	-80.25	345.78	8.35	-71.90
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C3CCOCC3=C2)S1	REAL300018422661	0	40	0.0	-77.35	343.10	6.98	-70.37
CC1=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)SC2=CC(F)=CC=C12	REAL300018422662	0	38	0.0	-77.90	349.93	9.03	-68.87
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC(C3=CC=NC=C3)=NN2)S1	REAL300018422663	0	38	0.0	-86.62	344.00	5.07	-81.55
COC1=CC=C(F)C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C1OC	REAL300018422664	0	40	0.0	-69.84	353.70	6.18	-63.66
COC1=CC=C(F)C(CNCCC2=NC=C(C(=O)[O-])S2)=C1OC	REAL300018422664	1	39	-1.0	-48.91	350.53	4.81	-44.10
CCN1C=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C(C2CC2)=N1	REAL300018422665	0	42	0.0	-78.30	365.79	7.73	-70.57
COC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1OCCO	REAL300018422666	0	44	0.0	-84.28	381.36	3.93	-80.35
CN1C=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C(C2=CC=NN2C)=N1	REAL300018422667	0	42	0.0	-78.96	374.13	5.83	-73.13
CC(C)(C)C1=NOC=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422668	0	40	0.0	-84.87	336.98	6.65	-78.22
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC3=CN=CC=C3C=C2)S1	REAL300018422669	0	37	0.0	-82.66	330.38	7.38	-75.28
COC1=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=CC=C1OCC1CCCO1	REAL300018422670	0	51	0.0	-83.54	427.07	7.52	-76.02
CC1=CC2=CC=CC(C[NH2+]CCC3=NC=C(C(=O)[O-])S3)=C2O1	REAL300018422671	0	38	0.0	-73.52	338.62	8.04	-65.48
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=CC(F)=C2C(F)(F)F)S1	REAL300018422672	0	35	0.0	-84.18	323.23	7.99	-76.19
O=C([O-])C1=CN=C(CC[NH2+]CC2=C(F)C=CC=C2OCC(F)(F)F)S1	REAL300018422673	0	39	0.0	-71.23	364.29	7.67	-63.56
O=C([O-])C1=CN=C(CCNCC2=C(F)C=CC=C2OCC(F)(F)F)S1	REAL300018422673	1	38	-1.0	-51.27	361.13	6.30	-44.97
O=C([O-])C1=CN=C(CC[NH2+]CC2=CON=C2C2CCC2)S1	REAL300018422674	0	38	0.0	-81.66	334.09	6.97	-74.69
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(C(F)(F)F)C=C2F)S1	REAL300018422675	0	35	0.0	-79.15	333.68	7.93	-71.22
CC(C)OC1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1F	REAL300018422676	0	42	0.0	-82.12	364.91	7.82	-74.30
CC1=NN(C2CCCC2)C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C1	REAL300018422677	0	45	0.0	-81.16	377.48	7.98	-73.18
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=NN2CC(F)F)S1	REAL300018422678	0	35	0.0	-85.60	320.29	5.70	-79.90
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC3=C[NH+]=CC=C3N2)S1	REAL300018422679	0	36	1.0	-122.21	319.43	5.56	-116.65
O=C([O-])C1=CN=C(CC[NH2+]CC2=CN(C3=CC=CC(F)=C3)N=C2)S1	REAL300018422680	0	39	0.0	-80.63	354.63	8.17	-72.46
O=C([O-])C1=CN=C(CC[NH2+]CC2=NN(C3CCC3)C=C2)S1	REAL300018422681	0	39	0.0	-72.64	335.50	6.48	-66.16
O=C([O-])C1=CN=C(CCNCC2=NN(C3CCC3)C=C2)S1	REAL300018422681	1	38	-1.0	-48.72	334.45	5.21	-43.51
O=C([O-])C1=CN=C(CC[NH2+]CC2=NN(CC(F)F)C=C2)S1	REAL300018422682	0	35	0.0	-76.36	326.78	5.76	-70.60
O=C([O-])C1=CN=C(CCNCC2=NN(CC(F)F)C=C2)S1	REAL300018422682	1	34	-1.0	-51.48	322.48	4.43	-47.05
O=C([O-])C1=CN=C(CC[NH2+]CC2=NN(C3CC3(F)F)C=C2)S1	REAL300018422683	0	36	0.0	-76.52	335.30	6.34	-70.18
O=C([O-])C1=CN=C(CCNCC2=NN(C3CC3(F)F)C=C2)S1	REAL300018422683	1	35	-1.0	-52.86	332.14	4.96	-47.90
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC(Br)=CC3=CC=CN=C32)S1	REAL300018422684	0	37	0.0	-71.12	350.47	8.02	-63.10
O=C([O-])C1=CN=C(CC[NH2+]CC2=NN(C3CCCC3)C=C2)S1	REAL300018422685	0	42	0.0	-72.05	355.15	7.25	-64.80
O=C([O-])C1=CN=C(CCNCC2=NN(C3CCCC3)C=C2)S1	REAL300018422685	1	41	-1.0	-48.27	351.99	5.88	-42.39
O=C([O-])C1=CN=C(CC[NH2+]CC2=C3OC=CC3=C(F)C=C2)S1	REAL300018422686	0	35	0.0	-79.24	323.15	7.29	-71.95
O=C([O-])C1=CN=C(CC[NH2+]CC2=C3OC=CC3=CC(Cl)=C2)S1	REAL300018422687	0	35	0.0	-75.56	333.45	7.73	-67.83
COC1=CC=CC(CN2CCC([NH2+]CCC3=NC=C(C(=O)[O-])S3)CC2)=C1	REAL300018422688	0	51	0.0	-75.96	410.17	6.58	-69.38
COC1=CC=C2SC(C[NH2+]CCC3=NC=C(C(=O)[O-])S3)=NC2=C1	REAL300018422689	0	38	0.0	-77.88	350.58	5.63	-72.25
O=C([O-])C1=CN=C(CC[NH2+]CC2=CN=C3C=C(Br)C=CN23)S1	REAL300018422690	0	35	0.0	-84.61	337.55	7.95	-76.66
CC1=CC(Br)=CC(C)=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422691	0	38	0.0	-77.08	343.84	8.57	-68.51
CN1N=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1C1=CC=CO1	REAL300018422692	0	39	0.0	-76.58	351.01	6.22	-70.36
CN1N=C(CNCCC2=NC=C(C(=O)[O-])S2)C=C1C1=CC=CO1	REAL300018422692	1	38	-1.0	-50.08	347.85	4.85	-45.23
O=C([O-])C1=CN=C(CC[NH2+]CC2=C(Cl)C=CC3=C2OCO3)S1	REAL300018422693	0	35	0.0	-70.62	329.46	5.96	-64.66
O=C([O-])C1=CN=C(CCNCC2=C(Cl)C=CC3=C2OCO3)S1	REAL300018422693	1	34	-1.0	-47.83	326.30	4.60	-43.23
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(C3CCCCC3)C=C2)S1	REAL300018422694	0	48	0.0	-73.96	391.24	10.70	-63.26
CC1=NN(C2CCC2)C=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422695	0	42	0.0	-77.42	357.20	7.26	-70.16
COC1=CC=CC=C1C=CC[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422696	0	40	0.0	-76.93	348.80	7.55	-69.38
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(C3=CC=CC=N3)N=C2)S1	REAL300018422697	0	40	0.0	-82.76	358.57	7.24	-75.52
CN1N=C(C2=CC=CO2)C=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422698	0	39	0.0	-85.02	352.69	6.15	-78.87
CC(C)(C)N1CCCC([NH2+]CCC2=NC=C(C(=O)[O-])S2)C1	REAL300018422699	0	46	0.0	-72.61	352.48	5.39	-67.22
CC(C)(C)[N@@H+]1CCCC(NCCC2=NC=C(C(=O)[O-])S2)C1	REAL300018422699	1	46	0.0	-64.48	347.02	6.77	-57.71
CC(C)(C)[N@H+]1CCCC(NCCC2=NC=C(C(=O)[O-])S2)C1	REAL300018422699	1	46	0.0	-63.96	352.70	6.33	-57.63
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(CC3=CC=CC=C3)C=C2)S1	REAL300018422700	0	45	0.0	-75.63	392.18	11.36	-64.27
O=C([O-])C1=CN=C(CC[NH2+]C2CC(C3=CC=C(OC(F)(F)F)C=C3)C2)S1	REAL300018422701	0	43	0.0	-80.17	378.11	8.47	-71.70
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC(C3=CC=CC=C3)=CC=N2)S1	REAL300018422702	0	41	0.0	-74.97	358.98	8.49	-66.48
CC(C)(C)C1=NN(C(C)(C)C)C=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422703	0	53	0.0	-75.04	419.23	9.12	-65.92
CC1=CC=C(C2CCC([NH2+]CCC3=NC=C(C(=O)[O-])S3)CC2)C=C1	REAL300018422704	0	48	0.0	-74.97	380.48	10.65	-64.32
COC1=CC(C)=CC(OC)=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422705	0	43	0.0	-66.23	367.10	6.27	-59.96
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(OC(F)(F)F)C(Cl)=C2)S1	REAL300018422706	0	36	0.0	-82.95	351.41	7.24	-75.71
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=CC(C3CC(F)(F)C3(F)F)=C2)S1	REAL300018422707	0	42	0.0	-80.27	377.96	9.72	-70.55
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C3SC=CC3=C2)S1	REAL300018422708	0	35	0.0	-79.38	326.31	8.27	-71.11
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(C3=CC=NC=C3)C=C2)S1	REAL300018422709	0	41	0.0	-80.78	358.80	8.56	-72.22
CC1=CC=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C1C(F)(F)F	REAL300018422710	0	38	0.0	-78.06	334.23	8.51	-69.55
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC3=NNC=C3C=C2)S1	REAL300018422711	0	35	0.0	-79.77	315.63	5.61	-74.16
CCC(C)C1=CC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=C1	REAL300018422712	0	44	0.0	-73.94	368.06	9.49	-64.45
O=C([O-])C1=CN=C(CC[NH2+]C2CCC3(C2)CCOCC3)S1	REAL300018422713	0	43	0.0	-76.55	339.48	6.13	-70.42
CN1C(CC2=CC=CC=C2)=CN=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422714	0	45	0.0	-78.96	390.94	9.50	-69.46
CN1C(CC2=CC=CC=C2)=CN=C1CNCCC1=NC=C(C(=O)[O-])S1	REAL300018422714	1	44	-1.0	-50.90	385.70	8.05	-42.85
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=CC3=C2CCCC3)S1	REAL300018422715	0	42	0.0	-74.38	344.73	9.25	-65.13
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422716	0	39	0.0	-80.52	349.88	8.79	-71.73
COC1=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=CC(Br)=C1F	REAL300018422717	0	36	0.0	-80.02	345.70	6.96	-73.06
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(N3C=CN=N3)C=C2)S1	REAL300018422718	0	38	0.0	-89.09	341.76	6.81	-82.28
CC1=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C=CC2=CC=CC=C21	REAL300018422719	0	41	0.0	-76.57	346.86	9.58	-66.99
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422720	0	50	0.0	-76.81	414.57	8.55	-68.26
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC3=CC=CC=C3C(Br)=C2)S1	REAL300018422721	0	38	0.0	-80.42	353.94	9.67	-70.75
COC1=C2C=CNC2=CC=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422722	0	40	0.0	-72.87	350.26	6.31	-66.56
O=C([O-])C1=CN=C(CC[NH2+]CC2=CC=C(N3CCC(O)C3)C=C2)S1	REAL300018422723	0	45	0.0	-76.98	376.99	3.90	-73.08
CCCN1N=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=C1C	REAL300018422724	0	41	0.0	-76.95	354.06	6.75	-70.20
CC1=CC(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)=CN=C1N1C=CC=N1	REAL300018422725	0	41	0.0	-85.15	361.52	8.22	-76.93
O=C([O-])C1=CN=C(CC[NH2+]C2CCC2CC2=CC=CC=C2)S1	REAL300018422726	0	42	0.0	-75.57	354.07	9.85	-65.72
CCCN1N=C(C)C=C1C[NH2+]CCC1=NC=C(C(=O)[O-])S1	REAL300018422727	0	41	0.0	-80.82	355.35	6.70	-74.12
CN1C=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)C(C2CCC2)=N1	REAL300018422728	0	42	0.0	-78.37	360.62	7.31	-71.06
CC(C)(C)C1=NC=C(C[NH2+]CCC2=NC=C(C(=O)[O-])S2)O1	REAL300018422729	0	40	0.0	-77.34	348.58	4.39	-72.95
O=C([O-])C1(C[NH2+]CC2=CN(C3=CC=C(F)C(Cl)=C3)N=N2)CCCC1	REAL300018422730	0	42	0.0	-52.73	354.48	8.87	-43.86
CSC1=CC=CC=C1CC(C)[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422731	0	46	0.0	-34.15	344.89	10.98	-23.17
O=C([O-])C1(C[NH2+]CC2=CC(Cl)=CC3=C2OCC3)CCCC1	REAL300018422732	0	41	0.0	-37.93	331.50	8.80	-29.13
O=C([O-])C1(C[NH2+]CC2=NC=C(Br)C=C2Br)CCCC1	REAL300018422733	0	35	0.0	-37.45	313.45	7.74	-29.71
COC1=CC=C(OC2=CC=C(C[NH2+]CC3(C(=O)[O-])CCCC3)C=C2)C=C1	REAL300018422734	0	51	0.0	-45.13	397.21	10.61	-34.52
CN1C=C(C[NH2+]CC2(C(=O)[O-])CCCC2)C(C2CCCCC2)=N1	REAL300018422735	0	52	0.0	-43.11	385.84	10.01	-33.10
O=C([O-])C1(C[NH2+]CC2=CN(CC3=CC=CN=C3)N=N2)CCCC1	REAL300018422736	0	44	0.0	-56.05	351.98	7.04	-49.01
O=C([O-])C1(C[NH2+]CC2=CN(C3=CC=C(Cl)C(Cl)=C3)N=N2)CCCC1	REAL300018422737	0	42	0.0	-52.31	363.80	9.28	-43.03
O=C([O-])C1(C[NH2+]CC2=CC=C(OCC(F)(F)F)C(F)=C2)CCCC1	REAL300018422738	0	43	0.0	-52.65	356.15	9.24	-43.41
COC1=CC=C2CCC([NH2+]CC3(C(=O)[O-])CCCC3)CC2=C1	REAL300018422739	0	47	0.0	-42.84	346.21	9.20	-33.64
CC1=NNC(C)=C1S(=O)(=O)N1CCC([NH2+]CC2(C(=O)[O-])CCCC2)CC1	REAL300018422740	0	54	0.0	-49.47	403.69	5.20	-44.27
O=C([O-])C1(C[NH2+]C(CCC2=CC=CC=C2)CC2=CC=CC=C2)CCCC1	REAL300018422741	0	55	0.0	-40.25	410.56	14.11	-26.14
CCCC(CCC1=CC=CC=C1)[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422742	0	51	0.0	-37.84	373.76	11.98	-25.86
O=C([O-])C1(C[NH2+]CC2=C(Br)C=CS2)CCCC1	REAL300018422743	0	33	0.0	-35.23	288.67	8.11	-27.12
O=C([O-])C1(C[NH2+]CC2=CC(Br)=CC3=C2OCC3)CCCC1	REAL300018422744	0	41	0.0	-37.95	336.07	8.90	-29.05
CC(CCC1=CC=C2OCOC2=C1)[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422745	0	48	0.0	-45.84	362.52	9.19	-36.65
COC1=CC=C(CC(C)[NH2+]CC2(C(=O)[O-])CCCC2)C=C1OC	REAL300018422746	0	50	0.0	-48.74	372.23	8.95	-39.79
CC(CCC1=CC=C(OC(F)F)C=C1)[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422747	0	49	0.0	-43.34	374.90	10.12	-33.22
COC1=CC=C(CCC(C)[NH2+]CC2(C(=O)[O-])CCCC2)C=C1	REAL300018422748	0	49	0.0	-41.85	365.15	9.84	-32.01
CC=CCOC1=CC=C(CCC(C)[NH2+]CC2(C(=O)[O-])CCCC2)C=C1	REAL300018422749	0	56	0.0	-41.96	421.61	12.22	-29.74
O=C([O-])C1(C[NH2+]C2CCCC2CC2=CC=CC=C2)CCCC1	REAL300018422750	0	49	0.0	-39.36	360.46	11.54	-27.82
CC1=CC=C(C2CCCC2[NH2+]CC2(C(=O)[O-])CCCC2)C=C1	REAL300018422751	0	49	0.0	-36.92	358.85	11.36	-25.56
CC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422752	0	45	0.0	-40.81	353.03	10.74	-30.07
CC1CC([NH2+]CC2(C(=O)[O-])CCCC2)CN(CC2=CC=CC=C2)C1	REAL300018422753	0	54	0.0	-39.02	390.73	9.55	-29.47
O=C([O-])C1(C[NH2+]CC2=CN=C(C3=CC=C(Cl)C=C3)S2)CCCC1	REAL300018422754	0	42	0.0	-44.11	360.74	10.01	-34.10
O=C([O-])C1(C[NH2+]CC2=C(F)C=CC=C2OC(F)(F)F)CCCC1	REAL300018422755	0	40	0.0	-37.64	328.97	8.35	-29.29
O=C([O-])C1(C[NH2+]CC2=CC=C3C(=C2)CCN3CC2=CC=CC=C2)CCCC1	REAL300018422756	0	55	0.0	-43.36	416.04	11.97	-31.39
O=C([O-])C1(C[NH2+]CC2=CN(C3=CC=C(C(F)(F)F)C=C3)N=C2)CCCC1	REAL300018422757	0	46	0.0	-46.18	376.53	10.68	-35.50
CC1=CC=CC=C1N1C=C(C[NH2+]CC2(C(=O)[O-])CCCC2)N=N1	REAL300018422758	0	45	0.0	-52.85	347.81	9.03	-43.82
COCCOCC1=CC=C(C[NH2+]CC2(C(=O)[O-])CCCC2)C=C1	REAL300018422759	0	50	0.0	-43.98	389.54	8.43	-35.55
CN(C)C1=CC(Cl)=CC(Cl)=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422760	0	44	0.0	-36.28	363.28	9.35	-26.93
O=C([O-])C1(C[NH2+]C2CCN(C3=CC=[NH+]C=C3)CC2)CCCC1	REAL300018422761	0	48	1.0	-76.89	344.55	7.43	-69.46
O=C([O-])C1(C[NH2+]CC2=CC=C(C3CCCC3)C=C2)CCCC1	REAL300018422762	0	49	0.0	-39.94	362.54	11.66	-28.28
CN1N=CC=C1C1=CC=CC=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422763	0	46	0.0	-36.38	351.40	9.30	-27.08
O=C([O-])C1(C[NH2+]CC2=C(Cl)C=CC=C2N2CCOCC2)CCCC1	REAL300018422764	0	49	0.0	-36.67	379.29	8.43	-28.24
CC1CN(C2=CC=CC=C2C[NH2+]CC2(C(=O)[O-])CCCC2)CCO1	REAL300018422765	0	52	0.0	-35.77	383.88	8.84	-26.93
CC(C)C1=CC=C(C2(O)CCC([NH2+]CC3(C(=O)[O-])CCCC3)CC2)C=C1	REAL300018422766	0	59	0.0	-38.56	413.40	10.39	-28.17
CS(=O)(=O)CC1CCC([NH2+]CC2(C(=O)[O-])CCCC2)CC1	REAL300018422767	0	48	0.0	-44.95	350.02	6.27	-38.68
CC1=C(C[NH2+]CC2(C(=O)[O-])CCCC2)N2C(C3CC3)=CSC2=N1	REAL300018422768	0	46	0.0	-44.67	360.04	10.49	-34.18
CC1=CC=CC=C1C1=CC=CC=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422769	0	49	0.0	-33.54	368.25	12.30	-21.24
CC1=NN(C2=CC=CC(F)=C2)C=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422770	0	46	0.0	-45.75	363.81	10.34	-35.41
CC1=CC(C[NH2+]CC2(C(=O)[O-])CCCC2)=CC=C1C(F)(F)F	REAL300018422771	0	42	0.0	-45.19	333.41	9.98	-35.21
O=C([O-])C1(C[NH2+]CC2=CN=NN2C2=CC=CC=C2)CCCC1	REAL300018422772	0	42	0.0	-49.87	329.32	8.11	-41.76
O=C([O-])C1(C[NH2+]CC2=CC=C(OC3=CC=C(F)C=C3)N=C2)CCCC1	REAL300018422773	0	46	0.0	-48.29	372.09	8.87	-39.42
COC1=CC=C(C2=CC(C[NH2+]CC3(C(=O)[O-])CCCC3)=CC3=C2OCO3)C=N1	REAL300018422774	0	52	0.0	-51.69	412.91	7.50	-44.19
CCCCOC1=CC=CC=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422775	0	49	0.0	-35.09	371.99	10.35	-24.74
O=C([O-])C1(C[NH2+]CC2=CC=CC(Br)=C2)CCCC1	REAL300018422776	0	36	0.0	-43.06	299.61	9.05	-34.01
O=C([O-])C1(C[NH2+]CC2=CC=CC=C2C(F)(F)F)CCCC1	REAL300018422777	0	39	0.0	-36.35	307.55	9.54	-26.81
CCOC1=CC=C(C[NH2+]CC2(C(=O)[O-])CCCC2)C=C1OC	REAL300018422778	0	47	0.0	-46.28	359.59	8.59	-37.69
O=C([O-])C1(C[NH2+]CC2=CC=C(C3=CC=C(F)C=C3)O2)CCCC1	REAL300018422779	0	43	0.0	-46.28	345.64	10.42	-35.86
O=C([O-])C1(C[NH2+]CC2=CC(Br)=CS2)CCCC1	REAL300018422780	0	33	0.0	-43.49	290.12	8.17	-35.32
O=C([O-])C1(C[NH2+]CC2=CSC(C3=CC=C(F)C=C3)=N2)CCCC1	REAL300018422781	0	42	0.0	-45.82	350.25	9.33	-36.49
COC1=NC2=CC=CC=C2C=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422782	0	45	0.0	-48.66	349.85	7.47	-41.19
O=C([O-])C1(C[NH2+]CC2=CC(C(F)(F)F)=CC=C2Cl)CCCC1	REAL300018422783	0	39	0.0	-41.41	329.59	9.93	-31.48
O=C([O-])C1(C[NH2+]CC2=CC=C(F)C(C(F)(F)F)=C2)CCCC1	REAL300018422784	0	39	0.0	-50.87	323.31	9.52	-41.35
O=C([O-])C1(C[NH2+]CC2=CC(Cl)=CC=C2Cl)CCCC1	REAL300018422785	0	36	0.0	-36.61	308.41	9.43	-27.18
O=C([O-])C1(C[NH2+]CC2=CC=C(F)C=C2C(F)(F)F)CCCC1	REAL300018422786	0	39	0.0	-38.54	313.95	9.61	-28.93
O=C([O-])C1(C[NH2+]CC2=CC(F)=CC(C(F)(F)F)=C2)CCCC1	REAL300018422787	0	39	0.0	-46.74	324.46	9.55	-37.19
O=C([O-])C1(C[NH2+]CC2=CC(F)=CC=C2Br)CCCC1	REAL300018422788	0	36	0.0	-36.53	301.65	9.09	-27.44
O=C([O-])C1(C[NH2+]CC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)CCCC1	REAL300018422789	0	42	0.0	-47.28	356.78	10.47	-36.81
O=C([O-])C1(C[NH2+]CC2=CC=CC(C3=CC=CC=N3)=C2)CCCC1	REAL300018422790	0	45	0.0	-46.37	350.72	10.35	-36.02
CC1=NN(C(C)(C)C)C(C)=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422791	0	51	0.0	-44.96	372.52	9.00	-35.96
O=C([O-])C1(C[NH2+]CC2=CC(Br)=CC(C(F)(F)F)=C2)CCCC1	REAL300018422792	0	39	0.0	-45.94	339.35	10.08	-35.86
CC1=CC=C(C[NH2+]CC2(C(=O)[O-])CCCC2)C(Br)=C1	REAL300018422793	0	39	0.0	-40.82	315.82	9.72	-31.10
O=C([O-])C1(C[NH2+]CC2=NC=CC=C2C(F)(F)F)CCCC1	REAL300018422794	0	38	0.0	-35.86	302.86	7.54	-28.32
COC1=CC=C2OC(C[NH2+]CC3(C(=O)[O-])CCCC3)=CC2=C1	REAL300018422795	0	43	0.0	-47.49	336.34	8.28	-39.21
CC1=CC=C(C[NH2+]CC2(C(=O)[O-])CCCC2)C=C1Br	REAL300018422796	0	39	0.0	-40.60	318.49	9.66	-30.94
CN1C2=CC(Cl)=CC=C2N=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422797	0	42	0.0	-45.25	342.12	9.23	-36.02
O=C([O-])C1(C[NH2+]CC2=CC=C(OC(F)F)C(F)=C2)CCCC1	REAL300018422798	0	40	0.0	-48.58	324.48	8.12	-40.46
CC1=NN2C(=NC(C)=C2C[NH2+]CC2(C(=O)[O-])CCCC2)S1	REAL300018422799	0	41	0.0	-44.85	332.77	7.62	-37.23
O=C([O-])C1(C[NH2+]CC2=CC=CC(OCC3=CC=C(F)C=C3)=C2)CCCC1	REAL300018422800	0	50	0.0	-41.92	396.68	11.82	-30.10
CN1C2=CC=C(Cl)C=C2N=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422801	0	42	0.0	-53.12	342.21	9.33	-43.79
CC(C[NH2+]CC1(C(=O)[O-])CCCC1)C1=CC=CC(Br)=C1	REAL300018422802	0	42	0.0	-39.44	334.66	10.41	-29.03
COC1=CC(Cl)=C(C[NH2+]CC2(C(=O)[O-])CCCC2)C=C1Cl	REAL300018422803	0	40	0.0	-38.95	337.19	8.77	-30.18
O=C([O-])C1(C[NH2+]CC2=CC=C(C3=CC=NC=C3)C=C2F)CCCC1	REAL300018422804	0	45	0.0	-40.63	353.94	10.16	-30.47
CC(C)(C)C1=NN(CC2=CC=CC=C2)C=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422805	0	58	0.0	-40.57	430.55	12.54	-28.03
CC(C)(C)C1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422806	0	55	0.0	-43.10	417.23	12.78	-30.32
CC1(C)CCC2=C(C1)SC(C[NH2+]CC1(C(=O)[O-])CCCC1)=N2	REAL300018422807	0	48	0.0	-37.69	363.22	9.13	-28.56
O=C([O-])C1(C[NH2+]CC2=CN=C(C3CCCO3)S2)CCCC1	REAL300018422808	0	43	0.0	-46.90	342.17	6.67	-40.23
COC1=C(Br)C=C(C[NH2+]CC2(C(=O)[O-])CCCC2)S1	REAL300018422809	0	37	0.0	-45.21	322.21	7.57	-37.64
O=C([O-])C1(C[NH2+]CC2=CN=CC(Br)=C2)CCCC1	REAL300018422810	0	35	0.0	-45.24	295.16	7.29	-37.95
CCN1N=C(C[NH2+]CC2(C(=O)[O-])CCCC2)C2=CC=CC=C21	REAL300018422811	0	45	0.0	-45.90	350.75	9.25	-36.65
O=C([O-])C1(C[NH2+]CCCCC2=CC=CC(C(F)(F)F)=C2)CCCC1	REAL300018422812	0	48	0.0	-42.76	382.23	11.80	-30.96
COC1=CC=C(C2=CC=NC=C2)C=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422813	0	49	0.0	-40.79	376.44	9.49	-31.30
CCS(=O)(=O)C1=C(Cl)C=CC=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422814	0	45	0.0	-45.51	362.67	7.95	-37.56
O=C([O-])C1(C[NH2+]CCCC2=CC=C3OCCC3=C2)CCCC1	REAL300018422815	0	47	0.0	-44.99	357.89	9.87	-35.12
COC1=C(Br)C=CC=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422816	0	40	0.0	-38.74	328.86	8.53	-30.21
O=C([O-])C1(C[NH2+]C2CCC(CC3=CC=CC=C3)C2)CCCC1	REAL300018422817	0	49	0.0	-38.49	356.12	11.61	-26.88
CC1(C2=CC=CC=C2)CCC([NH2+]CC2(C(=O)[O-])CCCC2)C1	REAL300018422818	0	49	0.0	-40.12	354.72	11.08	-29.04
O=C([O-])C1(C[NH2+]CC2=CN(CC3=CC=C(F)C=C3)N=C2)CCCC1	REAL300018422819	0	46	0.0	-49.55	369.65	10.21	-39.34
O=C([O-])C1(C[NH2+]CCCC2=C(F)C=CC=C2Cl)CCCC1	REAL300018422820	0	42	0.0	-40.00	341.36	10.47	-29.53
O=C([O-])C1(C[NH2+]CC2=CC=C(Br)O2)CCCC1	REAL300018422821	0	33	0.0	-45.89	281.44	7.34	-38.55
CC1=CC(C(F)(F)F)=CC=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422822	0	42	0.0	-43.66	332.88	10.10	-33.56
COC1=CC=C2N=C(C[NH2+]CC3(C(=O)[O-])CCCC3)SC2=C1	REAL300018422823	0	42	0.0	-42.72	340.64	7.28	-35.44
CC(CC1=CC=C(Br)C=C1)[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422824	0	42	0.0	-39.02	335.58	10.35	-28.67
O=C([O-])C1(C[NH2+]CC2=CC(Br)=C(Cl)S2)CCCC1	REAL300018422825	0	33	0.0	-45.87	306.71	8.68	-37.19
COCCN(C)C1=CC=C(C[NH2+]CC2(C(=O)[O-])CCCC2)C=N1	REAL300018422826	0	50	0.0	-44.40	380.81	8.44	-35.96
CC(C)N(C)C1=CC=C(C[NH2+]CC2(C(=O)[O-])CCCC2)C=N1	REAL300018422827	0	49	0.0	-44.51	365.72	9.74	-34.77
O=C([O-])C1(C[NH2+]CC2=CC=C(OCC3CC3)C=C2)CCCC1	REAL300018422828	0	47	0.0	-42.20	362.02	10.28	-31.92
COC1=CC=C(CCC(C)[NH2+]CC2(C(=O)[O-])CCCC2)C=C1O	REAL300018422829	0	50	0.0	-45.21	376.71	7.65	-37.56
O=C([O-])C1(C[NH2+]C2CCN(CC3=CC=CC=C3)CC2)CCCC1	REAL300018422830	0	51	0.0	-41.30	371.47	8.96	-32.34
O=C([O-])C1(C[NH2+]C2CC[NH+](CC3=CC=CC=C3)CC2)CCCC1	REAL300018422830	1	52	1.0	-95.40	372.78	11.16	-84.24
O=C([O-])C1(C[NH2+]C2CCCCC2C2CCCCC2)CCCC1	REAL300018422831	0	55	0.0	-35.53	368.26	11.36	-24.17
O=C([O-])C1(C[NH2+]C2CCC(C3=CC=CC=C3)CC2)CCCC1	REAL300018422832	0	49	0.0	-38.26	348.37	11.48	-26.78
O=C([O-])C1(C[NH2+]C2CCCCC2C2=CC=CC=C2)CCCC1	REAL300018422833	0	49	0.0	-36.18	338.96	11.71	-24.47
O=C([O-])C1(C[NH2+]C2CCCN(CC3=CC=CC=C3)C2)CCCC1	REAL300018422834	0	51	0.0	-39.69	370.73	8.97	-30.72
O=C([O-])C1(C[NH2+]C2CCN(C3=CC=CC=C3)CC2)CCCC1	REAL300018422835	0	48	0.0	-40.51	346.06	8.72	-31.79
CC1(C2=CC=CC=C2)CCC([NH2+]CC2(C(=O)[O-])CCCC2)CC1	REAL300018422836	0	52	0.0	-38.19	357.31	11.58	-26.61
O=C([O-])C1(C[NH2+]CC2=CC=C(Cl)C(Br)=C2)CCCC1	REAL300018422837	0	36	0.0	-46.99	315.12	9.54	-37.45
O=C([O-])C1(C[NH2+]CC2=CC(Cl)=CC(F)=C2[O-])CCCC1	REAL300018422838	0	36	-1.0	-50.69	308.03	7.02	-43.67
O=C([O-])C1(C[NH2+]CC2=CC=C(Br)C3=CC=CN=C23)CCCC1	REAL300018422839	0	41	0.0	-39.49	336.76	9.47	-30.02
COC1=CC(Br)=C(C[NH2+]CC2(C(=O)[O-])CCCC2)C=C1O	REAL300018422840	0	41	0.0	-43.10	334.62	6.18	-36.92
CCC1=NOC(C2CCC([NH2+]CC3(C(=O)[O-])CCCC3)CC2)=N1	REAL300018422841	0	50	0.0	-42.13	361.37	7.19	-34.94
CC(C)SC1=CC(Br)=CC=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422842	0	46	0.0	-36.02	373.84	11.40	-24.62
O=C([O-])C1(C[NH2+]CC2=CC=C(OC3=CC=CC=C3)O2)CCCC1	REAL300018422843	0	44	0.0	-46.76	345.76	10.23	-36.53
O=C([O-])C1(C[NH2+]C2CCN(CCC3=CC=C(F)C=C3)CC2)CCCC1	REAL300018422844	0	54	0.0	-41.63	398.52	9.76	-31.87
O=C([O-])C1(C[NH2+]C2CC[NH+](CCC3=CC=C(F)C=C3)CC2)CCCC1	REAL300018422844	1	55	1.0	-103.43	401.60	12.12	-91.31
O=C([O-])C1(C[NH2+]C2CCN(CC(F)(F)F)CC2)CCCC1	REAL300018422845	0	44	0.0	-39.44	321.99	6.01	-33.43
O=C([O-])C1(C[NH2+]C2CCN(C3=CC=CC=N3)CC2)CCCC1	REAL300018422846	0	47	0.0	-42.04	344.49	8.12	-33.92
O=C([O-])C1(C[NH2+]C2CC[NH+](C3CCCCC3)CC2)CCCC1	REAL300018422847	0	55	1.0	-91.50	368.88	10.43	-81.07
COC1=CC=C(N2CCC([NH2+]CC3(C(=O)[O-])CCCC3)CC2)C=C1	REAL300018422848	0	52	0.0	-42.32	375.59	8.01	-34.31
CC1CCCC([NH+]2CCC([NH2+]CC3(C(=O)[O-])CCCC3)CC2)C1	REAL300018422849	0	58	1.0	-86.03	380.03	10.95	-75.08
O=C([O-])C1(C[NH2+]C2CCN(C3=CC=C([N+](=O)[O-])C=C3)CC2)CCCC1	REAL300018422850	0	50	0.0	-48.86	374.27	9.39	-39.47
O=C([O-])C1(C[NH2+]C2CCN(CCC(F)(F)F)CC2)CCCC1	REAL300018422851	0	47	0.0	-41.25	350.32	7.05	-34.20
O=C([O-])C1(C[NH2+]C2CCN(CC3=CC=CC=C3Br)CC2)CCCC1	REAL300018422852	0	51	0.0	-38.35	389.46	9.36	-28.99
COC1=CC(C2=CC=CC=C2)=CC=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422853	0	50	0.0	-37.93	381.26	11.26	-26.67
O=C([O-])C1(C[NH2+]CC2=CC=C(SC(F)F)C=C2)CCCC1	REAL300018422854	0	40	0.0	-43.30	328.81	9.74	-33.56
COC1=CC=CC2=C1CCC([NH2+]CC1(C(=O)[O-])CCCC1)C2	REAL300018422855	0	47	0.0	-40.84	344.84	9.28	-31.56
CC1=CC=C(N2C(Cl)=C(C[NH2+]CC3(C(=O)[O-])CCCC3)N=C2N(C)C)C=C1	REAL300018422856	0	54	0.0	-39.40	436.61	12.07	-27.33
O=C([O-])C1(C[NH2+]CC2=CC=C(SC3=CC=CC=N3)O2)CCCC1	REAL300018422857	0	43	0.0	-46.65	355.07	9.63	-37.02
O=C([O-])C1(C[NH2+]CC2=CC=C(OC3=CC=CC(F)=C3)C=C2)CCCC1	REAL300018422858	0	47	0.0	-44.72	374.09	11.39	-33.33
O=C([O-])C1(C[NH2+]C2CC(C3=CC=C(Br)C=C3)C2)CCCC1	REAL300018422859	0	43	0.0	-42.60	342.71	10.80	-31.80
CC(C)(C)C1=CC=C(CC[NH2+]CC2(C(=O)[O-])CCCC2)C=C1	REAL300018422860	0	51	0.0	-39.21	376.70	11.57	-27.64
CCOC1=C(Cl)C=CC=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422861	0	43	0.0	-38.42	346.46	9.36	-29.06
CN1N=CC(Br)=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422862	0	36	0.0	-46.46	300.92	6.63	-39.83
O=C([O-])C1(C[NH2+]CC2=CN=C(C3=CC=CO3)S2)CCCC1	REAL300018422863	0	39	0.0	-46.84	326.79	7.57	-39.27
CC1=NN(C)C(C[NH2+]CC2(C(=O)[O-])CCCC2)=C1Br	REAL300018422864	0	39	0.0	-46.61	321.99	7.20	-39.41
O=C([O-])C1(C[NH2+]CC2(C3=CC=CC=C3)CCOC2)CCCC1	REAL300018422865	0	47	0.0	-44.19	341.05	8.95	-35.24
O=C([O-])C1(C[NH2+]CC2=CC=C(OCCCCl)C=C2)CCCC1	REAL300018422866	0	46	0.0	-44.89	369.00	10.12	-34.77
CN1C=C(C2=CC=C(C[NH2+]CC3(C(=O)[O-])CCCC3)C=C2)C=N1	REAL300018422867	0	46	0.0	-45.17	359.11	9.77	-35.40
CN(C)C1=CC=C(C[NH2+]CC2(C(=O)[O-])CCCC2)C(C(F)(F)F)=C1	REAL300018422868	0	47	0.0	-36.28	360.01	9.95	-26.33
CC([NH2+]CC1(C(=O)[O-])CCCC1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300018422869	0	55	1.0	-88.74	386.78	11.57	-77.17
CC([NH2+]CC1(C(=O)[O-])CCCC1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300018422869	1	55	1.0	-86.96	394.38	11.80	-75.16
CC([NH2+]CC1(C(=O)[O-])CCCC1)C1CCN(CC2=CC=CC=C2)C1	REAL300018422869	1	54	0.0	-38.44	389.68	9.08	-29.36
CC([NH2+]CC1(C(=O)[O-])CCCC1)C1CCS(=O)(=O)CC1	REAL300018422870	0	45	0.0	-50.62	328.98	5.10	-45.52
O=C([O-])C1(C[NH2+]CC2=CC=NN2C2=CC=C(F)C=C2)CCCC1	REAL300018422871	0	43	0.0	-48.81	341.59	9.44	-39.37
CC1=CC=CC=C1N1N=CC=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422872	0	46	0.0	-45.94	354.30	10.30	-35.64
COC1=CC=CC=C1N1N=CC=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422873	0	47	0.0	-48.41	364.58	8.84	-39.57
CN(C1=CC=CC=C1)C1=CC=C(C[NH2+]CC2(C(=O)[O-])CCCC2)C=N1	REAL300018422874	0	50	0.0	-46.16	387.37	10.90	-35.26
O=C([O-])C1(C[NH2+]CC2CCC(C3=CC=CC=C3)CC2)CCCC1	REAL300018422875	0	52	0.0	-43.48	376.89	12.16	-31.32
O=C([O-])C1(C[NH2+]CC(CC2=CC=CC=C2)CC2=CC=CC=C2)CCCC1	REAL300018422876	0	55	0.0	-45.78	411.38	14.12	-31.66
CC(CC1=CC=CC(C(F)(F)F)=C1)[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422877	0	45	0.0	-44.31	352.51	10.77	-33.54
CC1=CC=CN=C1C1CCCC([NH2+]CC2(C(=O)[O-])CCCC2)C1	REAL300018422878	0	51	0.0	-36.80	363.64	10.39	-26.41
O=C([O-])C1(C[NH2+]C2CCC(C3=CC=C(C(F)(F)F)C=C3)C2)CCCC1	REAL300018422879	0	49	0.0	-44.04	377.58	11.77	-32.27
O=C([O-])C1(C[NH2+]CC2=C(Br)N3C=CC=CC3=N2)CCCC1	REAL300018422880	0	39	0.0	-41.88	326.51	9.42	-32.46
O=C([O-])C1(CNCC2=C(Br)N3C=CC=CC3=N2)CCCC1	REAL300018422880	1	38	-1.0	-55.45	326.22	8.38	-47.07
CN1C=C(C2=CC=C(C[NH2+]CC3(C(=O)[O-])CCCC3)S2)C=N1	REAL300018422881	0	43	0.0	-45.40	352.95	9.16	-36.24
CC1=NN(C2=CC=CC=N2)C(C)=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422882	0	48	0.0	-46.44	372.37	10.25	-36.19
CC1=CC=C(C[NH2+]CC2(C(=O)[O-])CCCC2)C(C2=CC=NN2C)=C1	REAL300018422883	0	49	0.0	-36.26	372.79	9.96	-26.30
CC(C[NH2+]CC1(C(=O)[O-])CCCC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018422884	0	45	0.0	-44.55	353.39	10.69	-33.86
O=C([O-])C1(C[NH2+]CC2=C(Br)C=NC=C2Br)CCCC1	REAL300018422885	0	35	0.0	-35.72	310.57	7.69	-28.03
O=C([O-])C1(C[NH2+]CC2=C(Cl)N(CC3=CC=CC=C3)N=C2)CCCC1	REAL300018422886	0	46	0.0	-40.67	378.33	10.44	-30.23
O=C([O-])C1(C[NH2+]CC2=CNN=C2C2=CC=CN=C2)CCCC1	REAL300018422887	0	42	0.0	-49.53	330.32	6.53	-43.00
CC1=NN(C)C2=NC=C(C[NH2+]CC3(C(=O)[O-])CCCC3)C=C12	REAL300018422888	0	44	0.0	-50.00	345.26	8.20	-41.80
O=C([O-])C1(C[NH2+]CCCCCOC2=CC=CC=C2)CCCC1	REAL300018422889	0	49	0.0	-42.75	373.47	10.39	-32.36
CC(CC1=CC=CC=C1)[NH+]1CCC([NH2+]CC2(C(=O)[O-])CCCC2)CC1	REAL300018422890	0	58	1.0	-95.37	405.69	12.18	-83.19
CC(CC1=CC=CC=C1)N1CCC([NH2+]CC2(C(=O)[O-])CCCC2)CC1	REAL300018422890	1	57	0.0	-39.17	406.13	10.20	-28.97
O=C([O-])C1(C[NH2+]CC2=CC=C(OC(F)F)C(Br)=C2)CCCC1	REAL300018422891	0	40	0.0	-46.85	338.67	8.70	-38.15
O=C([O-])C1(C[NH2+]CC2=CC=CC(OCC3=CC=C(F)C=C3F)=C2)CCCC1	REAL300018422892	0	50	0.0	-43.48	400.39	11.98	-31.50
O=C([O-])C1(C[NH2+]CC2=CN(CC3=CC=C(C(F)(F)F)C=C3)N=C2)CCCC1	REAL300018422893	0	49	0.0	-49.91	401.98	11.14	-38.77
COCC(C)OC1=CC=C(C[NH2+]CC2(C(=O)[O-])CCCC2)C=C1	REAL300018422894	0	50	0.0	-43.40	380.58	8.67	-34.73
O=C([O-])C1(C[NH2+]CC2=CC=CC=C2OCC2=CC=C(F)C=C2F)CCCC1	REAL300018422895	0	50	0.0	-41.09	399.04	12.06	-29.03
O=C([O-])C1(C[NH2+]CC2=CC=NN2CCC2=CC=CC=C2)CCCC1	REAL300018422896	0	49	0.0	-42.28	371.06	10.52	-31.76
NS(=O)(=O)C1=CC(C[NH2+]CC2(C(=O)[O-])CCCC2)=CC=C1Cl	REAL300018422897	0	41	0.0	-54.19	346.35	3.95	-50.24
COC1=CC=C(C2=CC=CC=C2)C=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422898	0	50	0.0	-38.21	381.23	11.25	-26.96
COC1=CC=CC(SC2=CC=CC=C2C[NH2+]CC2(C(=O)[O-])CCCC2)=C1	REAL300018422899	0	51	0.0	-34.56	401.70	11.66	-22.90
O=C([O-])C1(C[NH2+]CC2=CC=C(OC3CCOC3)C=C2)CCCC1	REAL300018422900	0	48	0.0	-47.17	364.23	8.04	-39.13
O=C([O-])C1(C[NH2+]CC2=C(OC3=CC=C(F)C=C3)N=C3C=CC=CN32)CCCC1	REAL300018422901	0	50	0.0	-51.88	397.99	11.59	-40.29
O=C([O-])C1(C[NH2+]CC2=CNN=C2C2=CC=C(Br)S2)CCCC1	REAL300018422902	0	40	0.0	-38.80	342.16	8.24	-30.56
O=C([O-])C1(C[NH2+]CC2=CN=C(C3=CC=CC=C3F)S2)CCCC1	REAL300018422903	0	42	0.0	-45.84	348.53	9.73	-36.11
CN1C=C(C2=NC(C[NH2+]CC3(C(=O)[O-])CCCC3)=CS2)C=N1	REAL300018422904	0	42	0.0	-49.23	348.50	7.05	-42.18
COC1=CC=C(C2=CC=CC=C2C)C=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422905	0	53	0.0	-37.44	404.61	11.98	-25.46
O=C([O-])C1(C[NH2+]CC2=CC(Cl)=CC=C2OCC2CC2)CCCC1	REAL300018422906	0	47	0.0	-37.26	377.39	10.85	-26.41
COC1=CC(C[NH2+]CC2(C(=O)[O-])CCCC2)=CC(OC)=C1OCC(F)F	REAL300018422907	0	51	0.0	-52.66	405.76	8.83	-43.83
O=C([O-])C1(C[NH2+]CC2=CC=CC=C2OC2=CC=C(F)C=C2Cl)CCCC1	REAL300018422908	0	47	0.0	-34.69	388.16	11.89	-22.80
O=C([O-])C1(C[NH2+]CC2=CC=C(Br)C=C2N2CCOCC2)CCCC1	REAL300018422909	0	49	0.0	-38.94	384.85	8.67	-30.27
COC1=CC=C(C[NH2+]CC2(C(=O)[O-])CCCC2)C(OCC2=CC=CN=C2)=C1	REAL300018422910	0	53	0.0	-38.58	413.21	9.33	-29.25
O=C([O-])C1(C[NH2+]CC2=CC=NC3=C(Br)C=CC=C23)CCCC1	REAL300018422911	0	41	0.0	-50.06	335.88	9.47	-40.59
CC1=CC(C[NH2+]CC2(C(=O)[O-])CCCC2)=NC=C1Br	REAL300018422912	0	38	0.0	-46.23	313.80	7.83	-38.40
O=C([O-])C1(C[NH2+]CC2=C(C3=CC=CC=C3)N(C3CCCC3)N=C2)CCCC1	REAL300018422913	0	56	0.0	-40.56	422.57	12.43	-28.13
O=C([O-])C1(C[NH2+]C(CCC2=CC=CC=C2)CCC2=CC=CC=C2)CCCC1	REAL300018422914	0	58	0.0	-40.58	429.44	14.94	-25.64
O=C([O-])C1(C[NH2+]CC2=NC=C(Br)C=C2F)CCCC1	REAL300018422915	0	35	0.0	-39.42	300.65	7.26	-32.16
CC1=CC(Br)=CN2C(C[NH2+]CC3(C(=O)[O-])CCCC3)=CN=C12	REAL300018422916	0	42	0.0	-45.17	348.56	10.11	-35.06
O=C([O-])C1(C[NH2+]CC2=CN=C(C3CCCC3)S2)CCCC1	REAL300018422917	0	45	0.0	-41.86	350.89	9.11	-32.75
O=C([O-])C1(C[NH2+]CC2=CN=C(C3=C(F)C=CC=C3F)S2)CCCC1	REAL300018422918	0	42	0.0	-46.73	352.18	9.72	-37.01
O=C([O-])C1(C[NH2+]CC2=CN=C(C3CCCCC3)S2)CCCC1	REAL300018422919	0	48	0.0	-41.78	369.59	9.69	-32.09
O=C([O-])C1(C[NH2+]CC2=CN=C(C3=CC=CS3)S2)CCCC1	REAL300018422920	0	39	0.0	-44.76	335.89	8.56	-36.20
O=C([O-])C1(C[NH2+]CC2=CN=C(C3=CC=CC(Cl)=C3)S2)CCCC1	REAL300018422921	0	42	0.0	-46.55	360.74	9.92	-36.63
O=C([O-])C1(C[NH2+]CC2=CN=C(C3=CSC=C3)S2)CCCC1	REAL300018422922	0	39	0.0	-45.66	335.15	8.35	-37.31
CC1=CC=C(C2=NC=C(C[NH2+]CC3(C(=O)[O-])CCCC3)S2)C=C1C	REAL300018422923	0	48	0.0	-44.39	382.38	10.70	-33.69
CC1=CC=C(C2=NC=C(C[NH2+]CC3(C(=O)[O-])CCCC3)S2)O1	REAL300018422924	0	42	0.0	-48.72	348.70	8.30	-40.42
CC1=CC(C[NH2+]CC2(C(=O)[O-])CCCC2)=C(Br)C=C1F	REAL300018422925	0	39	0.0	-46.25	320.59	9.71	-36.54
CC1=CC(Br)=CC=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422926	0	39	0.0	-41.84	315.13	9.71	-32.13
O=C([O-])C1(C[NH2+]C2CCCC2CC2=CC=CC=C2[N+](=O)[O-])CCCC1	REAL300018422927	0	51	0.0	-48.98	375.60	12.33	-36.65
O=C([O-])C1(C[NH2+]C2CCCC2CC2=CC=C(Cl)C=C2)CCCC1	REAL300018422928	0	49	0.0	-40.32	374.61	11.98	-28.34
O=C([O-])C1(C[NH2+]CC2=CN=C(CCC3=CC=CC=C3)S2)CCCC1	REAL300018422929	0	48	0.0	-45.40	388.57	10.90	-34.50
O=C([O-])C1(C[NH2+]CC2=CC=C(OC(F)(F)F)C(Br)=C2)CCCC1	REAL300018422930	0	40	0.0	-47.06	345.41	8.93	-38.13
O=C([O-])C1(C[NH2+]CC2=CN(CC(F)(F)F)N=C2)CCCC1	REAL300018422931	0	39	0.0	-50.63	321.21	7.64	-42.99
O=C([O-])C1(C[NH2+]CC2=CNN=C2C2=CC=CC=C2F)CCCC1	REAL300018422932	0	43	0.0	-47.25	341.83	8.42	-38.83
O=C([O-])C1(C[NH2+]CC2=NC3=CC(Br)=CC=C3O2)CCCC1	REAL300018422933	0	38	0.0	-43.92	322.60	6.08	-37.84
O=C([O-])C1(C[NH2+]CCCC2=C(Cl)C=CC=C2Cl)CCCC1	REAL300018422934	0	42	0.0	-39.36	350.11	10.88	-28.48
COCCOC1=CC=CC=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422935	0	47	0.0	-35.55	362.62	8.03	-27.52
O=C([O-])C1(C[NH2+]CC2=CC=C(Cl)C=C2Br)CCCC1	REAL300018422936	0	36	0.0	-36.34	312.01	9.53	-26.81
O=C([O-])C1(C[NH2+]C2CCN(C3=NC=CS3)CC2)CCCC1	REAL300018422937	0	44	0.0	-46.07	335.23	6.83	-39.24
CC1=CC(OCCCC(C)[NH2+]CC2(C(=O)[O-])CCCC2)=CC=C1Cl	REAL300018422938	0	52	0.0	-42.20	401.86	11.20	-31.00
O=C([O-])C1(C[NH2+]C(CC2=CC=CC=C2F)CC2=CC=CC=C2F)CCCC1	REAL300018422939	0	52	0.0	-41.11	402.12	13.46	-27.65
CC1=C(Br)C=NC=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422940	0	38	0.0	-46.31	306.90	7.79	-38.52
O=C([O-])C1(C[NH2+]C2CCN(CC3CCCO3)CC2)CCCC1	REAL300018422941	0	52	0.0	-42.18	369.83	6.31	-35.87
O=C([O-])C1(C[NH2+]C2CC[NH+](CC3CCCO3)CC2)CCCC1	REAL300018422941	1	53	1.0	-87.42	370.14	8.65	-78.77
CC1=CSC(N2CCC([NH2+]CC3(C(=O)[O-])CCCC3)CC2)=N1	REAL300018422942	0	47	0.0	-46.25	357.02	7.43	-38.82
O=C([O-])C1(C[NH2+]CC2=CN3C=CC(Br)=CC3=N2)CCCC1	REAL300018422943	0	39	0.0	-50.38	327.28	9.60	-40.78
C#CCOC1=CC=CC(Cl)=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422944	0	42	0.0	-36.32	348.86	9.72	-26.60
O=C([O-])C1(C[NH2+]CC2=CNN=C2C2=C(F)C=CC=C2F)CCCC1	REAL300018422945	0	43	0.0	-42.16	347.00	8.39	-33.77
COC1=CC=C(CN2C=C(C[NH2+]CC3(C(=O)[O-])CCCC3)N=N2)C=C1	REAL300018422946	0	49	0.0	-56.87	386.66	8.12	-48.75
CN1C=C(C[NH2+]CC2(C(=O)[O-])CCCC2)C(C2=CC=C(F)C=C2)=N1	REAL300018422947	0	46	0.0	-50.39	364.75	9.69	-40.70
CC1=NN(C2=CC=CC=C2F)C=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422948	0	46	0.0	-48.81	361.81	10.43	-38.38
CN1C=C(C[NH2+]CC2(C(=O)[O-])CCCC2)C(C2=CC=CS2)=N1	REAL300018422949	0	43	0.0	-38.23	344.29	8.88	-29.35
O=C([O-])C1(C[NH2+]CC2=CC(Cl)=CC=C2OC2CCCC2)CCCC1	REAL300018422950	0	50	0.0	-36.90	388.92	11.24	-25.66
COC1=CC(Br)=C(C[NH2+]CC2(C(=O)[O-])CCCC2)C(OC)=C1	REAL300018422951	0	44	0.0	-36.39	354.70	7.62	-28.77
O=C([O-])C1(C[NH2+]C2CCN(C3=CC=C([N+](=O)[O-])N=C3)CC2)CCCC1	REAL300018422952	0	49	0.0	-53.10	370.92	8.55	-44.55
O=C([O-])C1(C[NH2+]CC2=C(Cl)C=CC=C2N2CCCC2)CCCC1	REAL300018422953	0	48	0.0	-34.00	362.67	9.26	-24.74
O=C([O-])C1(C[NH2+]CC2=C(Cl)C=CC=C2OC2=CC=CC=C2)CCCC1	REAL300018422954	0	47	0.0	-34.93	382.09	11.82	-23.11
O=C([O-])C1(C[NH2+]CC2=CC(Cl)=CC=C2OCC2CCCO2)CCCC1	REAL300018422955	0	51	0.0	-36.94	402.79	9.73	-27.21
CC1=NN(C2=CC=C(C)C=C2)C=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422956	0	49	0.0	-45.81	379.63	10.89	-34.92
CC1=NN(C2=CC=C(Br)C=C2)C=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422957	0	46	0.0	-45.84	379.52	10.84	-35.00
CC(C)(C)C1=NN(C2=CC=CC=C2)C=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422958	0	55	0.0	-43.00	404.01	12.05	-30.95
CC1=CC=C(C2=NN(C)C=C2C[NH2+]CC2(C(=O)[O-])CCCC2)O1	REAL300018422959	0	46	0.0	-41.59	362.37	8.87	-32.72
CC1=CC(Cl)=CC=C1OC1=CC=C(F)C=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422960	0	50	0.0	-39.85	408.27	12.53	-27.32
CC1=CC=C(N2C=C(C[NH2+]CC3(C(=O)[O-])CCCC3)C(C(C)(C)C)=N2)C=C1	REAL300018422961	0	58	0.0	-42.85	425.41	12.72	-30.13
O=C([O-])C1(C[NH2+]CC2=CC=C(N3CCCCC3)C(Br)=C2)CCCC1	REAL300018422962	0	51	0.0	-41.32	396.53	10.93	-30.39
O=C([O-])C1(C[NH2+]CC2=CC=C(OCCN3CCOCC3)C(Cl)=C2)CCCC1	REAL300018422963	0	56	0.0	-48.88	435.06	7.87	-41.01
O=C([O-])C1(C[NH2+]CC2=CC(F)=CC=C2OC2=CC=CC(Cl)=C2)CCCC1	REAL300018422964	0	47	0.0	-37.18	389.54	11.92	-25.26
CC(CCC1=CC=C(Cl)S1)[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422965	0	42	0.0	-43.99	343.72	10.24	-33.75
O=C([O-])C1(C[NH2+]CC2=CN=C(C3=CC=CN=C3)S2)CCCC1	REAL300018422966	0	41	0.0	-46.15	339.02	7.71	-38.44
CC(CC1=CC=CC=C1C(F)(F)F)[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422967	0	45	0.0	-33.62	341.98	10.42	-23.20
O=C([O-])C1(C[NH2+]CC2=CC(Br)=C([N+](=O)[O-])S2)CCCC1	REAL300018422968	0	35	0.0	-55.23	316.58	8.82	-46.41
COC1=CC=CC(C2=NN(C(C)(C)C)C=C2C[NH2+]CC2(C(=O)[O-])CCCC2)=C1	REAL300018422969	0	59	0.0	-50.29	447.73	10.93	-39.36
CCC(CC1=CC=C(Cl)C=C1)[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422970	0	45	0.0	-37.18	331.01	10.50	-26.68
O=C([O-])C1(C[NH2+]CC2=CC(F)=CC=C2OC2=CN=CC(Cl)=C2)CCCC1	REAL300018422971	0	46	0.0	-40.15	385.30	10.18	-29.97
COC1=CC=C(C(C)C(C)[NH2+]CC2(C(=O)[O-])CCCC2)C=C1	REAL300018422972	0	49	0.0	-45.41	358.63	9.28	-36.13
O=C([O-])C1(C[NH2+]C2CCCC(C3=CC=CN=C3)C2)CCCC1	REAL300018422973	0	48	0.0	-44.23	342.77	9.64	-34.59
CC(CCC1=CN=CC2=CC=CC=C21)[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422974	0	50	0.0	-46.80	374.35	10.89	-35.91
COC1=CC=C(CC(C)C[NH2+]CC2(C(=O)[O-])CCCC2)C=C1F	REAL300018422975	0	49	0.0	-49.43	371.13	9.82	-39.61
CC1=C(C)C=C2OC(C[NH2+]CC3(C(=O)[O-])CCCC3)=CC2=C1	REAL300018422976	0	45	0.0	-46.83	345.18	10.20	-36.63
CC1=CC=C2NC3=C(CC([NH2+]CC4(C(=O)[O-])CCCC4)CC3)C2=C1	REAL300018422977	0	50	0.0	-42.80	369.87	10.54	-32.26
O=C([O-])C1(C[NH2+]C(C2=NN=CN2)C2CCCCC2)CCCC1	REAL300018422978	0	48	0.0	-35.83	344.39	9.16	-26.67
O=C([O-])C1(C[NH2+]C(C2=NC=NN2)C2CCCCC2)CCCC1	REAL300018422978	1	48	0.0	-34.53	350.55	8.49	-26.04
COC1=CC=C2NC3=C(CC([NH2+]CC4(C(=O)[O-])CCCC4)CC3)C2=C1	REAL300018422979	0	51	0.0	-44.66	378.12	9.18	-35.48
CCC1=C2OC(C[NH2+]CC3(C(=O)[O-])CCCC3)=CC2=CC=C1	REAL300018422980	0	45	0.0	-46.60	349.77	10.43	-36.17
CC(C[NH2+]CC1(C(=O)[O-])CCCC1)C1=CC=C(S(C)(=O)=O)C=C1	REAL300018422981	0	48	0.0	-52.35	375.34	7.21	-45.14
CC1=CC=C(Cl)C=C1OC1=CC=CC=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422982	0	50	0.0	-35.14	403.24	12.56	-22.58
COCC1=C(C)C=C(C)C(C[NH2+]CC2(C(=O)[O-])CCCC2)=C1C	REAL300018422983	0	52	0.0	-39.96	381.35	9.65	-30.31
O=C([O-])C1(C[NH2+]CC2=NC3=CC=C(Br)C=C3S2)CCCC1	REAL300018422984	0	38	0.0	-40.69	331.95	8.53	-32.16
O=C([O-])C1(C[NH2+]CC2=CN(CC3CCCO3)N=N2)CCCC1	REAL300018422985	0	46	0.0	-52.79	354.00	6.06	-46.73
O=C([O-])C1(C[NH2+]CC2=CN(C3=CC=C(F)C=C3Cl)N=N2)CCCC1	REAL300018422986	0	42	0.0	-54.65	355.43	9.06	-45.59
O=C([O-])C1(C[NH2+]CC2=CN(C3=CC=CC=C3Br)N=N2)CCCC1	REAL300018422987	0	42	0.0	-56.48	348.01	8.96	-47.52
O=C([O-])C1(C[NH2+]CC2=CN(C3=CC=C(Cl)C=C3Cl)N=N2)CCCC1	REAL300018422988	0	42	0.0	-54.22	365.75	9.51	-44.71
CC([NH2+]CC1(C(=O)[O-])CCCC1)C(C)C1=CC=C(Cl)C=C1	REAL300018422989	0	45	0.0	-40.31	345.94	10.60	-29.71
CC(C)CC1=CC=C(C(C)C(C)[NH2+]CC2(C(=O)[O-])CCCC2)C=C1	REAL300018422990	0	57	0.0	-41.85	410.30	12.66	-29.19
COC1=CC=C(C(C)C(C)[NH2+]CC2(C(=O)[O-])CCCC2)C=C1OC	REAL300018422991	0	53	0.0	-48.92	387.81	9.18	-39.74
CC1=CC(C)=C(C=CC[NH2+]CC2(C(=O)[O-])CCCC2)C=C1C	REAL300018422992	0	49	0.0	-41.06	365.91	11.49	-29.57
CC(=CC1=CC=CC([N+](=O)[O-])=C1)C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422993	0	45	0.0	-48.11	354.95	10.91	-37.20
CC(=CC1=CC=CC=C1OC(F)F)C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422994	0	47	0.0	-43.71	365.63	9.87	-33.84
CC(=CC1=CC=CC=C1C(F)(F)F)C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422995	0	46	0.0	-38.84	360.72	11.09	-27.75
COCC1=CC=CC=C1C=C(C)C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422996	0	50	0.0	-42.78	377.51	10.07	-32.71
CC(CC1=CC=C2CCCCC2=C1)[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422997	0	52	0.0	-43.14	376.16	12.24	-30.90
CN1N=C(Br)C=C1C[NH2+]CC1(C(=O)[O-])CCCC1	REAL300018422998	0	36	0.0	-46.05	301.42	6.58	-39.47
O=C([O-])C1(C[NH2+]CC2=CC=C(CC(F)(F)F)C=C2)CCCC1	REAL300018422999	0	42	0.0	-43.52	339.96	10.25	-33.27
O=C([O-])C1(C[NH2+]CC2=C(C3CC3)N=C3SC=CN32)CCCC1	REAL300018423000	0	43	0.0	-48.95	347.68	10.30	-38.65
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1F	REAL300018426315	0	39	0.0	-31.55	339.54	10.62	-20.93
CC(C)=CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426317	0	45	0.0	-31.07	358.53	10.94	-20.13
CC1(C)CC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC(C)(C)C1	REAL300018426318	0	51	0.0	-32.00	383.12	11.21	-20.79
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426319	0	49	0.0	-33.46	402.89	12.11	-21.35
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CS2)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426320	0	43	0.0	-34.15	381.51	12.56	-21.59
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2S1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426321	0	39	0.0	-30.04	350.21	11.45	-18.59
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018426322	0	46	0.0	-32.30	382.07	10.76	-21.54
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CC=C1F	REAL300018426323	0	39	0.0	-33.62	339.54	10.61	-23.01
O=C([O-])C([NH2+]CC1=C2NC=CC2=CC=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426324	0	40	0.0	-32.01	345.48	9.95	-22.06
O=C([O-])C(NCC1=CSC([N+](=O)[O-])=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426325	0	34	-1.0	-47.71	335.00	8.75	-38.96
O=C([O-])C([NH2+]CC1=CSC([N+](=O)[O-])=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426325	1	35	0.0	-43.36	332.87	9.71	-33.65
CC1CC(C)CC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300018426326	0	45	0.0	-32.05	346.89	10.27	-21.78
CC(C)CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018426327	0	48	0.0	-31.33	395.28	12.63	-18.70
CC1=CC=C(C2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)=C2)C=C1	REAL300018426328	0	49	0.0	-33.13	407.81	13.97	-19.16
CC1=CC(C)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426329	0	42	0.0	-31.14	356.96	11.27	-19.87
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1[N+](=O)[O-]	REAL300018426330	0	42	0.0	-39.12	368.34	10.65	-28.47
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1[N+](=O)[O-]	REAL300018426330	1	41	-1.0	-49.62	369.15	9.60	-40.02
O=C([O-])C([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426331	0	36	0.0	-32.97	346.29	10.92	-22.05
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426332	0	49	0.0	-31.44	408.26	13.97	-17.47
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)F)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426333	0	40	0.0	-33.89	352.08	9.49	-24.40
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1OCC	REAL300018426334	0	50	0.0	-35.63	415.28	10.95	-24.68
O=C([O-])C(NCC1=NC=CS1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426335	0	31	-1.0	-45.18	298.56	5.97	-39.21
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018426336	0	48	0.0	-28.64	362.35	11.24	-17.40
O=C([O-])C([NH2+]CC1=CN=CN=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426337	0	34	0.0	-35.71	303.75	7.95	-27.76
O=C([O-])C(NCC1=CN=CN=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426337	1	33	-1.0	-40.03	303.23	6.88	-33.15
O=C([O-])C([NH2+]CC1=CC=C2OC(F)(F)OC2=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426338	0	39	0.0	-35.70	352.43	9.01	-26.69
O=C([O-])C([NH2+]CC1=CC=NC2=CC=CC=C12)C1=CC=C(C(F)(F)F)C=C1	REAL300018426339	0	41	0.0	-34.67	347.47	10.12	-24.55
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426340	0	40	0.0	-32.14	358.82	9.71	-22.43
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018426341	0	42	0.0	-40.69	373.49	7.43	-33.26
CC1CCCC1[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426342	0	39	0.0	-30.76	315.09	9.31	-21.45
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426343	0	49	0.0	-32.55	405.04	11.33	-21.22
O=C([O-])C([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426344	0	43	0.0	-34.34	373.76	12.20	-22.14
O=C([O-])C([NH2+]C1CCOCC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426345	0	37	0.0	-32.30	304.04	6.92	-25.38
CC(C)CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426346	0	47	0.0	-30.70	366.87	11.01	-19.69
CCCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426347	0	44	0.0	-30.65	336.47	10.11	-20.54
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)S1	REAL300018426348	0	39	0.0	-31.98	347.71	10.63	-21.35
O=C([O-])C([NH2+]CC1=CCCOC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426349	0	38	0.0	-31.64	321.12	7.77	-23.87
CN1C2=CC=CC=C2N=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426350	0	41	-1.0	-54.62	361.38	9.30	-45.32
O=C([O-])C([NH2+]CC1=CC=C2OCCC2=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426351	0	41	0.0	-34.07	350.03	9.79	-24.28
O=C([O-])C([NH2+]CC1=CSC(Br)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426352	0	33	0.0	-33.73	324.48	9.59	-24.14
O=C([O-])C(NCC1=CSC(Br)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426352	1	32	-1.0	-42.15	326.85	8.57	-33.58
O=C([O-])C([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426353	0	47	0.0	-32.82	386.75	9.82	-23.00
O=C([O-])C([NH2+]CC1=CN=CS1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426354	0	32	0.0	-32.66	297.58	7.16	-25.50
O=C([O-])C(NCC1=CN=CS1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426354	1	31	-1.0	-44.31	299.95	6.12	-38.19
O=C([O-])C([NH2+]CC1=C2C=CNC2=CC=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426355	0	40	0.0	-30.77	345.29	9.96	-20.81
CN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426356	0	36	0.0	-36.23	312.98	9.05	-27.18
CN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426356	1	35	-1.0	-40.88	312.84	7.96	-32.92
O=C([O-])C([NH2+]CC1=CC=C2C=CNC2=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426357	0	40	0.0	-34.38	345.51	9.96	-24.42
CC1=NN(C)C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426358	0	39	0.0	-33.00	336.68	8.10	-24.90
CC1=NN(C)C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426358	1	38	-1.0	-40.86	336.31	6.98	-33.88
CC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426359	0	39	0.0	-31.00	337.85	10.35	-20.65
O=C([O-])C([NH2+]CC1=CC=CC2=C1OC(F)(F)O2)C1=CC=C(C(F)(F)F)C=C1	REAL300018426360	0	39	0.0	-40.17	352.39	9.00	-31.17
O=C([O-])C(NCC1=CC=CC2=C1OC(F)(F)O2)C1=CC=C(C(F)(F)F)C=C1	REAL300018426360	1	38	-1.0	-41.82	352.25	7.91	-33.91
CC1(C)CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)=CC=C2O1	REAL300018426361	0	50	0.0	-32.10	402.83	11.71	-20.39
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426362	0	51	0.0	-31.12	387.73	12.84	-18.28
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426363	0	45	0.0	-33.77	381.42	11.53	-22.24
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426364	0	45	0.0	-35.50	383.56	11.60	-23.90
O=C([O-])C(NCC1=CSC=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426365	0	31	-1.0	-46.58	298.36	5.84	-40.74
O=C([O-])C([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426366	0	46	0.0	-36.60	372.01	7.70	-28.90
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=N2)CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426367	0	50	0.0	-32.66	399.93	8.43	-24.23
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426368	0	43	0.0	-34.98	378.07	11.19	-23.79
O=C([O-])C(NCC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426368	1	42	-1.0	-41.05	377.92	10.11	-30.94
CC(C)(C)N1C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018426369	0	45	0.0	-32.28	376.91	9.76	-22.52
CC(C)(C)N1C=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018426369	1	44	-1.0	-48.71	377.71	8.77	-39.94
CN1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426370	0	36	0.0	-32.40	312.61	7.46	-24.94
CN1N=CC=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426370	1	35	-1.0	-40.41	314.37	6.40	-34.01
O=C([O-])C([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426371	0	46	0.0	-36.29	381.84	9.79	-26.50
O=C([O-])C(NCC1=CN=C(N2CCCC2)N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426371	1	45	-1.0	-41.88	382.65	8.74	-33.14
C[NH+](C)CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018426372	0	52	1.0	-68.61	422.38	11.62	-56.99
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426373	0	47	0.0	-32.26	397.18	9.38	-22.88
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1Cl	REAL300018426374	0	40	0.0	-36.61	358.35	9.76	-26.85
O=C([O-])C(NCC1=CSC(C2=CC=CC=N2)=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426375	0	40	-1.0	-48.99	374.04	7.75	-41.24
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426376	0	39	0.0	-34.62	338.65	6.67	-27.95
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426376	1	38	-1.0	-46.64	341.16	5.65	-40.99
O=C([O-])C([NH2+]CC1=CC=C(Br)C=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426377	0	35	0.0	-35.74	328.48	8.65	-27.09
O=C([O-])C(NCC1=CC=C(Br)C=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426377	1	34	-1.0	-39.55	329.92	7.64	-31.91
O=C([O-])C([NH2+]CC1=CC=CC2=NC=CC=C12)C1=CC=C(C(F)(F)F)C=C1	REAL300018426378	0	41	0.0	-34.26	346.85	10.11	-24.15
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)S1	REAL300018426379	0	35	0.0	-32.25	318.90	7.84	-24.41
CC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)S1	REAL300018426379	1	34	-1.0	-41.30	319.38	6.79	-34.51
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCO2)C1=CC=C(C(F)(F)F)C=C1	REAL300018426380	0	42	0.0	-29.03	355.66	9.13	-19.90
O=C([O-])C(NCC1=CC=CC2=C1OCCO2)C1=CC=C(C(F)(F)F)C=C1	REAL300018426380	1	41	-1.0	-44.87	356.05	8.00	-36.87
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCCO2)C1=CC=C(C(F)(F)F)C=C1	REAL300018426381	0	45	0.0	-36.28	372.64	9.93	-26.35
O=C([O-])C(NCC1=CC=CC2=C1OCCCO2)C1=CC=C(C(F)(F)F)C=C1	REAL300018426381	1	44	-1.0	-43.60	374.50	8.79	-34.81
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426382	0	43	0.0	-34.16	367.73	11.96	-22.20
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426383	0	43	0.0	-34.16	366.98	11.93	-22.23
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426384	0	44	0.0	-36.90	381.99	11.20	-25.70
O=C([O-])C(NCC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426384	1	43	-1.0	-46.04	384.11	10.23	-35.81
O=C([O-])C([NH2+]CC1=CN=C(N2CCOCC2)N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426385	0	47	0.0	-37.18	390.97	8.29	-28.89
O=C([O-])C(NCC1=CN=C(N2CCOCC2)N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426385	1	46	-1.0	-41.61	390.84	7.20	-34.41
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426386	0	46	0.0	-30.80	386.97	10.97	-19.83
CC(CN1C=NC=N1)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426387	0	38	0.0	-43.93	317.67	9.83	-34.10
C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018426388	0	45	0.0	-33.67	391.46	11.46	-22.21
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=CS1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426389	0	43	0.0	-32.64	378.25	12.47	-20.17
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)C=NC2=NN1	REAL300018426390	0	41	0.0	-40.56	357.21	8.46	-32.10
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018426391	0	37	0.0	-35.67	325.59	7.92	-27.75
CC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018426391	1	36	-1.0	-43.76	325.32	6.89	-36.87
O=C([O-])C([NH2+]CC1=CC=CC(OC2CCCC2)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426392	0	50	0.0	-30.45	406.91	12.11	-18.34
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)S1	REAL300018426393	0	38	0.0	-32.65	342.31	8.65	-24.00
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)S1	REAL300018426393	1	37	-1.0	-41.64	341.93	7.54	-34.10
O=C([O-])C([NH2+]CC1=CN=C2C=CC=CN12)C1=CC=C(C(F)(F)F)C=C1	REAL300018426394	0	39	0.0	-37.30	340.98	10.38	-26.92
CN(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)S1	REAL300018426395	0	40	0.0	-33.37	355.73	8.86	-24.51
CC(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426396	0	46	0.0	-32.42	383.39	10.79	-21.63
CC(C)C1=NC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CS1	REAL300018426397	0	40	-1.0	-45.58	362.97	7.92	-37.66
O=C([O-])C(NCC1=CSC(C2CC2)=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426398	0	38	-1.0	-43.54	350.23	8.05	-35.49
CCC1=NC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CS1	REAL300018426399	0	37	-1.0	-47.10	341.80	7.31	-39.79
CC(CCC1=CC=CC(F)=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426400	0	45	0.0	-34.62	377.43	12.11	-22.51
CC1=CC=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426401	0	48	0.0	-33.40	387.62	12.62	-20.78
CC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018426402	0	48	0.0	-33.41	388.30	12.66	-20.75
O=C([O-])C([NH2+]C1CCC(F)(F)CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426403	0	39	0.0	-32.96	323.38	9.42	-23.54
CC(C1=CC=CC=C1)N1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300018426404	0	51	0.0	-34.05	409.54	10.66	-23.39
O=C([O-])C([NH2+]C1CC[NH+](CC2CC2)CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426405	0	49	1.0	-78.49	383.00	11.39	-67.10
O=C([O-])C(NC1CC[NH+](CC2CC2)CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426405	1	48	0.0	-54.46	380.27	10.38	-44.08
CC(C)(C)C1=NC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CS1	REAL300018426406	0	43	-1.0	-51.63	381.87	8.44	-43.19
O=C([O-])C(NCC1=CSC(C2=CSC=C2)=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426407	0	38	-1.0	-45.15	370.84	8.67	-36.48
O=C([O-])C([NH2+]CC1=CC2=NC=CN=C2C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426408	0	40	0.0	-39.26	350.19	8.35	-30.91
O=C([O-])C([NH2+]CC1=CN2C=C(Cl)C=CC2=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426409	0	39	0.0	-37.85	357.84	10.95	-26.90
O=C([O-])C(NCC1=CN2C=C(Cl)C=CC2=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426409	1	38	-1.0	-53.67	357.55	9.93	-43.74
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)S1	REAL300018426410	0	43	-1.0	-41.97	380.59	8.61	-33.36
CC(C)C[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018426411	0	51	1.0	-76.84	388.45	11.26	-65.58
CC(C)C[NH+]1CCC(NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018426411	1	50	0.0	-50.01	386.16	10.21	-39.80
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C(C)S1	REAL300018426412	0	39	0.0	-30.20	341.29	10.40	-19.80
CC([NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)C1CCCC1	REAL300018426413	0	42	0.0	-30.25	328.60	9.91	-20.34
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018426414	0	42	0.0	-35.59	369.96	10.69	-24.90
O=C([O-])C([NH2+]C1CCN(CC2=CC=NC=C2)CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426415	0	50	0.0	-34.01	399.76	8.68	-25.33
CC(C)(C)[NH+]1CCC(NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018426416	0	50	0.0	-53.27	381.48	9.75	-43.52
CC(C)(C)[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018426416	1	51	1.0	-74.40	378.70	10.56	-63.84
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CC=C1SC	REAL300018426417	0	44	0.0	-35.55	381.73	10.26	-25.29
CCOCC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CC=C1OC	REAL300018426418	0	50	0.0	-30.81	417.73	10.15	-20.66
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=NN1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426419	0	43	0.0	-35.72	373.54	9.87	-25.85
C=CCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426420	0	42	0.0	-30.83	327.30	9.89	-20.94
CCN1C=CN=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426421	0	38	-1.0	-43.54	336.70	8.19	-35.35
CCOCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426422	0	39	0.0	-27.02	323.99	7.63	-19.39
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426423	0	48	0.0	-28.52	369.51	12.09	-16.43
O=C([O-])C(NCC1=CN(C2=CC=CC=C2)N=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426424	0	41	-1.0	-46.95	368.11	8.72	-38.23
O=C([O-])C([NH2+]CC1=CN(C2=CC=CC=C2)N=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426424	1	42	0.0	-41.77	365.11	9.71	-32.06
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CS1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426425	0	41	-1.0	-52.85	378.06	9.71	-43.14
C=CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1Cl	REAL300018426426	0	44	0.0	-36.74	393.11	11.27	-25.47
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CC=C2)S1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426427	0	42	0.0	-32.43	377.85	10.94	-21.49
C=CCC(C)C(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426428	0	42	0.0	-30.19	335.21	9.84	-20.35
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C2OC(C)CC2=C1	REAL300018426429	0	48	0.0	-33.89	400.57	9.81	-24.08
COC1=CC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C2OC(C)CC2=C1	REAL300018426429	1	47	-1.0	-48.81	401.62	8.76	-40.05
CN1N=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C21	REAL300018426430	0	42	0.0	-30.00	364.07	9.86	-20.14
CN1N=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C2=CC=CC=C21	REAL300018426430	1	41	-1.0	-46.11	363.57	8.78	-37.33
CN1C=CC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018426431	0	35	-1.0	-46.49	316.64	6.54	-39.95
CN1C=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018426431	1	36	0.0	-35.49	316.99	7.65	-27.84
O=C([O-])C([NH2+]CC1=C2C=CC=CC2=NN1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426432	0	39	0.0	-35.19	339.71	8.53	-26.66
CN(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1F	REAL300018426433	0	44	0.0	-32.88	373.10	9.43	-23.45
O=C([O-])C(NCC1=NC=CN1CC(F)(F)F)C1=CC=C(C(F)(F)F)C=C1	REAL300018426434	0	38	-1.0	-44.24	352.40	8.38	-35.86
O=C([O-])C([NH2+]CC1=NC=CN1CC(F)(F)F)C1=CC=C(C(F)(F)F)C=C1	REAL300018426434	1	39	0.0	-39.47	349.41	9.37	-30.10
CC1CCCCC1[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018426435	0	58	1.0	-77.33	418.59	12.66	-64.67
CC1CCCCC1[NH+]1CCC(NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018426435	1	57	0.0	-50.37	419.77	11.71	-38.66
CC1(C)CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)=CC=C2O1	REAL300018426436	0	47	0.0	-34.44	391.56	11.19	-23.25
CC1=NSC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426437	0	35	0.0	-36.31	320.67	8.35	-27.96
CC1=NSC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426437	1	34	-1.0	-42.37	320.30	7.25	-35.12
O=C([O-])C(NCC1=COC(C2=CC=CC=C2)=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426438	0	41	-1.0	-46.37	371.86	7.31	-39.06
O=C([O-])C(NCC1=CSC(C2=CC=CS2)=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426439	0	38	-1.0	-46.57	371.68	8.71	-37.86
CC(CC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426440	0	39	0.0	-30.24	338.73	10.18	-20.06
CC1=CSC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018426441	0	34	-1.0	-49.70	321.79	6.61	-43.09
CC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426442	0	38	0.0	-32.74	320.54	8.56	-24.18
CC(CSC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426443	0	45	0.0	-29.58	370.35	10.68	-18.90
CN(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)N1C	REAL300018426444	0	44	0.0	-31.75	370.80	8.95	-22.80
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)N1C	REAL300018426444	1	43	-1.0	-40.54	371.30	7.89	-32.65
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CN1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426445	0	42	-1.0	-44.05	372.55	9.18	-34.87
CC(C)OCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426446	0	42	0.0	-26.84	344.27	8.39	-18.45
CC(C)COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018426447	0	49	0.0	-33.20	407.10	11.67	-21.53
COCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018426448	0	47	0.0	-35.65	397.80	9.41	-26.24
COCC(CC(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426449	0	45	0.0	-25.71	355.37	8.61	-17.10
O=C([O-])C([NH2+]C1CCCOC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426450	0	37	0.0	-34.95	304.17	6.95	-28.00
CC1(C)CCCC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300018426451	0	48	0.0	-32.77	369.13	11.15	-21.62
CC1=CC(N(C)C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426452	0	47	0.0	-30.00	378.51	10.88	-19.12
O=C([O-])C([NH2+]CC1=CC=C2CCCC2=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426453	0	43	0.0	-30.92	358.34	11.82	-19.10
CC1=CC=CC=C1CC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426454	0	45	0.0	-33.51	359.04	11.40	-22.11
CC1=CC=CC(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426455	0	45	0.0	-28.87	365.59	11.85	-17.02
COC1=CC2=C(C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)OCO2	REAL300018426456	0	43	0.0	-34.26	368.30	7.96	-26.30
COC1=CC2=C(C=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)OCO2	REAL300018426456	1	42	-1.0	-47.99	368.20	6.91	-41.08
COC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)SC=C1	REAL300018426457	0	37	0.0	-28.67	334.25	8.35	-20.32
COC1=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)SC=C1	REAL300018426457	1	36	-1.0	-45.98	333.87	7.24	-38.74
CC(C)COC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426458	0	49	0.0	-30.23	405.16	11.61	-18.62
O=C([O-])C([NH2+]CC1=CC=C(F)C2=CC=CC=C12)C1=CC=C(C(F)(F)F)C=C1	REAL300018426459	0	42	0.0	-32.68	360.67	12.11	-20.57
O=C([O-])C([NH2+]CCC1CCOCC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426460	0	43	0.0	-34.82	347.58	8.49	-26.33
O=C([O-])C([NH2+]CC1CCSCC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426461	0	40	0.0	-35.73	332.78	9.92	-25.81
O=C([O-])C([NH2+]CC1CCCCCC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426462	0	45	0.0	-31.28	345.74	10.62	-20.66
CC1(C)CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)=C2O1	REAL300018426463	0	47	0.0	-33.45	390.08	11.14	-22.31
CC1(C)CC2=CC=CC(CNC(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)=C2O1	REAL300018426463	1	46	-1.0	-49.63	392.50	10.10	-39.53
O=C([O-])C(NCC1=NC2=C(CCCC2)S1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426464	0	41	-1.0	-50.55	363.48	8.68	-41.87
O=C([O-])C(NCC1=CC=NC=C1Br)C1=CC=C(C(F)(F)F)C=C1	REAL300018426465	0	34	-1.0	-43.66	327.96	7.65	-36.01
O=C([O-])C([NH2+]CC1=CC=NC=C1Br)C1=CC=C(C(F)(F)F)C=C1	REAL300018426465	1	35	0.0	-27.42	324.96	8.75	-18.67
O=C([O-])C([NH2+]CC1=CC=NC=C1Cl)C1=CC=C(C(F)(F)F)C=C1	REAL300018426466	0	35	0.0	-28.08	321.35	8.64	-19.44
O=C([O-])C(NCC1=CC=NC=C1Cl)C1=CC=C(C(F)(F)F)C=C1	REAL300018426466	1	34	-1.0	-44.76	324.90	7.54	-37.22
CC1=CC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=NN1C	REAL300018426467	0	38	-1.0	-54.03	337.52	7.07	-46.96
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=NN1C	REAL300018426467	1	39	0.0	-34.61	335.18	8.09	-26.52
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426468	0	42	0.0	-28.34	358.86	12.04	-16.30
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018426469	0	40	0.0	-35.28	345.78	8.50	-26.78
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018426469	1	39	-1.0	-43.96	347.90	7.54	-36.42
O=C([O-])C([NH2+]CC1=CC=CC(N2C=CC=N2)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426470	0	43	0.0	-40.40	372.50	11.14	-29.26
CC1=CC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=NO1	REAL300018426471	0	34	-1.0	-42.69	310.53	7.01	-35.68
CCN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426472	0	39	0.0	-33.97	330.92	10.08	-23.89
CCN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426472	1	38	-1.0	-40.75	329.06	8.93	-31.82
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)N1C	REAL300018426473	0	39	0.0	-36.27	333.77	8.90	-27.37
CC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)N1C	REAL300018426473	1	38	-1.0	-42.30	334.95	7.81	-34.49
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426474	0	41	0.0	-35.88	355.12	10.42	-25.46
O=C([O-])C([NH2+]CC1=CN=C2CCCN12)C1=CC=C(C(F)(F)F)C=C1	REAL300018426475	0	40	0.0	-33.22	340.12	9.51	-23.71
O=C([O-])C(NCC1=CN=C2CCCN12)C1=CC=C(C(F)(F)F)C=C1	REAL300018426475	1	39	-1.0	-51.17	340.96	8.53	-42.64
CS(=O)(=O)N1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018426476	0	44	0.0	-45.67	367.76	5.76	-39.91
O=C([O-])C([NH2+]CC1=CC=C(F)C=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426477	0	35	0.0	-37.12	315.50	8.19	-28.93
O=C([O-])C(NCC1=CC=C(F)C=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426477	1	34	-1.0	-39.61	315.01	7.11	-32.50
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)SC=N1	REAL300018426478	0	35	0.0	-31.41	317.66	7.68	-23.73
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426479	0	40	0.0	-34.02	350.06	9.31	-24.71
CC(CC1=CN=CC=N1)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426480	0	40	0.0	-29.66	331.75	8.21	-21.45
CC(C)(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018426481	0	46	0.0	-35.31	385.77	9.90	-25.41
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018426481	1	45	-1.0	-44.11	386.57	8.91	-35.20
CC1=NOC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426482	0	34	-1.0	-47.64	312.12	7.07	-40.57
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=CO1	REAL300018426483	0	36	0.0	-32.70	313.99	8.73	-23.97
CC1=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=CO1	REAL300018426483	1	35	-1.0	-47.32	315.11	7.73	-39.59
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C(Cl)=C1	REAL300018426484	0	39	0.0	-25.71	346.31	10.99	-14.72
CC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C(Cl)=C1	REAL300018426484	1	38	-1.0	-44.72	348.15	10.02	-34.70
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426485	0	38	0.0	-39.90	352.86	10.93	-28.97
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426485	1	37	-1.0	-40.28	354.30	9.90	-30.38
O=C([O-])C([NH2+]CCC1=CC=CC(Cl)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426486	0	39	0.0	-36.15	352.38	11.23	-24.92
O=C([O-])C(NCC1=NOC=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426487	0	31	-1.0	-43.32	288.76	6.14	-37.18
O=C([O-])C([NH2+]CC1=CC(Cl)=CC2=CC=CN=C21)C1=CC=C(C(F)(F)F)C=C1	REAL300018426488	0	41	0.0	-32.60	370.62	10.98	-21.62
O=C([O-])C([NH2+]CC1=C(Cl)C=CC2=CC=CN=C21)C1=CC=C(C(F)(F)F)C=C1	REAL300018426489	0	41	0.0	-30.16	367.89	10.88	-19.28
O=C([O-])C(NCC1=C(Cl)C=CC2=CC=CN=C21)C1=CC=C(C(F)(F)F)C=C1	REAL300018426489	1	40	-1.0	-55.98	368.91	9.81	-46.17
CS(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018426490	0	41	0.0	-46.77	366.36	8.54	-38.23
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=C(C(F)(F)F)C=C1	REAL300018426491	0	37	-1.0	-40.05	350.66	9.91	-30.14
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=C(C(F)(F)F)C=C1	REAL300018426491	1	38	0.0	-31.70	352.88	11.06	-20.64
CCC1CC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CCO1	REAL300018426492	0	43	0.0	-31.66	344.07	8.45	-23.21
CC(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CCO1	REAL300018426493	0	46	0.0	-32.12	363.15	9.06	-23.06
O=C([O-])C([NH2+]CC1=CC=C2CCCCC2=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426494	0	46	0.0	-30.97	375.52	12.40	-18.57
O=C([O-])C([NH2+]C1CCC(C2CCCCC2)CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426495	0	55	0.0	-28.38	402.08	13.06	-15.32
CC(C)CC(C)CC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426496	0	50	0.0	-32.00	384.76	11.29	-20.71
CCC1CCC1[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426497	0	39	0.0	-30.81	318.98	9.83	-20.98
CC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018426498	0	45	0.0	-34.33	371.56	11.92	-22.41
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1C(C)(C)C	REAL300018426499	0	52	0.0	-32.33	413.49	11.89	-20.44
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)O1	REAL300018426500	0	39	-1.0	-45.85	350.07	6.84	-39.01
CC(C)(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426501	0	49	0.0	-30.41	393.22	11.05	-19.36
CC(C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)C1CCCCC1	REAL300018426502	0	48	0.0	-31.51	370.00	11.37	-20.14
NS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018426503	0	41	0.0	-40.84	368.38	4.90	-35.94
CC1=CN=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)O1	REAL300018426504	0	34	-1.0	-43.59	310.09	4.38	-39.21
O=C([O-])C([NH2+]C1CCC2=CC=CC(Cl)=C2C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426505	0	43	0.0	-34.07	364.13	11.85	-22.22
CC1=CNC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018426506	0	35	-1.0	-42.70	315.12	6.16	-36.54
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C(C)=C1	REAL300018426507	0	46	0.0	-31.16	375.28	10.63	-20.53
COC1=CC(C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426508	0	43	0.0	-31.40	362.40	9.93	-21.47
COC1=CC(C)=CC=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426508	1	42	-1.0	-48.75	364.89	8.91	-39.84
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426509	0	38	0.0	-32.04	355.72	9.05	-22.99
NC1=C(Cl)C=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426509	1	37	-1.0	-42.96	357.03	8.00	-34.96
O=C([O-])C([NH2+]C1CCC(C2=CC=C(F)C=C2)C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426510	0	46	0.0	-34.70	379.45	12.35	-22.35
CC1=NC(C)=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)O1	REAL300018426511	0	37	-1.0	-45.03	333.26	5.04	-39.99
COCC1=CSC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426512	0	40	0.0	-32.94	359.65	8.78	-24.16
CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)S1	REAL300018426513	0	42	0.0	-31.33	367.29	11.35	-19.98
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)N=C1	REAL300018426514	0	38	0.0	-35.01	330.53	8.76	-26.25
CC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)N=C1	REAL300018426514	1	37	-1.0	-43.47	330.04	7.69	-35.78
O=C([O-])C([NH2+]CC1=CC=NS1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426515	0	32	0.0	-31.77	297.62	7.74	-24.03
O=C([O-])C(NCC1=CC=NS1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426515	1	31	-1.0	-45.32	299.76	6.76	-38.56
CC(C)N1C=CN=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426516	0	41	-1.0	-44.67	356.06	8.70	-35.97
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=CC=C1[N+](=O)[O-]	REAL300018426517	0	41	0.0	-41.03	348.07	10.95	-30.08
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CC=C1Cl	REAL300018426518	0	40	0.0	-35.26	359.67	9.79	-25.47
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CS1	REAL300018426519	0	36	0.0	-31.00	325.98	9.69	-21.31
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426520	0	39	0.0	-34.85	340.16	10.24	-24.61
O=C([O-])C(NCC1=NN(C2=CC=CC=C2)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426521	0	42	-1.0	-55.77	372.75	10.03	-45.74
O=C([O-])C([NH2+]CC1=NN(C2=CC=CC=C2)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426521	1	43	0.0	-36.88	371.08	11.00	-25.88
O=C([O-])C([NH2+]CC1=CN=C(C(F)(F)F)S1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426522	0	35	0.0	-36.31	340.19	8.35	-27.96
O=C([O-])C(NCC1=CN=C(C(F)(F)F)S1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426522	1	34	-1.0	-37.60	338.75	7.24	-30.36
CC1CSCC1[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426523	0	37	0.0	-30.89	315.46	9.09	-21.80
CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426524	0	42	0.0	-35.00	358.05	9.06	-25.94
CCC1=NN(C)C=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426524	1	41	-1.0	-46.35	359.38	8.01	-38.34
O=C([O-])C(NCC1=NN2CCCCC2=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426525	0	42	-1.0	-53.85	358.45	8.24	-45.61
O=C([O-])C([NH2+]CC1=NN2CCCCC2=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426525	1	43	0.0	-34.18	356.80	9.21	-24.97
CCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426526	0	42	0.0	-31.03	355.71	11.34	-19.69
COC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)S1	REAL300018426527	0	36	0.0	-34.36	331.63	5.56	-28.80
COC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)S1	REAL300018426527	1	35	-1.0	-41.17	331.26	4.44	-36.73
O=C([O-])C([NH2+]C1CC2=CC=C(Cl)C=C2C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426528	0	40	0.0	-35.17	351.64	11.46	-23.71
CC1=NC=CN=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426529	0	37	0.0	-28.68	317.99	6.65	-22.03
CC1=NC=CN=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426529	1	36	-1.0	-41.26	319.65	5.63	-35.63
O=C([O-])C([NH2+]C1CCC2(CC2)CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426530	0	43	0.0	-31.82	343.68	10.61	-21.21
O=C([O-])C([NH2+]CC1=CC2=C(C=N1)OCCO2)C1=CC=C(C(F)(F)F)C=C1	REAL300018426531	0	41	0.0	-35.42	351.62	7.24	-28.18
O=C([O-])C(NCC1=CC2=C(C=N1)OCCO2)C1=CC=C(C(F)(F)F)C=C1	REAL300018426531	1	40	-1.0	-51.51	354.59	6.24	-45.27
O=C([O-])C([NH2+]CC1=CN=C2C=CC(Cl)=CN12)C1=CC=C(C(F)(F)F)C=C1	REAL300018426532	0	39	0.0	-34.28	357.70	10.88	-23.40
O=C([O-])C([NH2+]C1C[C@@H]2CC[C@@H](C2)C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426533	0	43	0.0	-32.24	328.49	10.03	-22.21
CC1=CC=CN2C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)=CN=C12	REAL300018426534	0	42	0.0	-36.95	362.43	10.97	-25.98
CCN1N=CN=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426535	0	37	-1.0	-39.67	331.99	8.06	-31.61
CN1C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CN=C1Cl	REAL300018426536	0	36	0.0	-33.31	330.46	8.83	-24.48
CN1C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CN=C1Cl	REAL300018426536	1	35	-1.0	-38.01	329.02	7.69	-30.32
CN1C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CN=C1Br	REAL300018426537	0	36	0.0	-33.12	334.75	8.84	-24.28
CN1C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CN=C1Br	REAL300018426537	1	35	-1.0	-38.09	333.32	7.72	-30.37
O=C([O-])C(NCC1=CN(C2=CC=C(F)C=C2)N=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426538	0	41	-1.0	-44.00	374.28	8.84	-35.16
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426538	1	42	0.0	-42.81	371.51	9.77	-33.04
O=C([O-])C([NH2+]CC1=CC(C(F)(F)F)=NN1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426539	0	36	0.0	-37.36	333.88	7.25	-30.11
O=C([O-])C(NCC1=CC(C(F)(F)F)=NN1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426539	1	35	-1.0	-40.31	336.02	6.28	-34.03
CC1=CN=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)N1C	REAL300018426540	0	38	-1.0	-53.54	335.36	7.80	-45.74
O=C([O-])C([NH2+]CC1=CC2=C(F)C=CC=C2N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426541	0	40	0.0	-33.59	352.54	9.96	-23.63
O=C([O-])C([NH2+]CC1=CC2=CC=C(F)C=C2N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426542	0	40	0.0	-34.76	352.44	9.96	-24.80
CCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018426543	0	42	0.0	-36.31	363.17	7.53	-28.78
CCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018426543	1	41	-1.0	-51.28	362.88	6.51	-44.77
CC1=C(Cl)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426544	0	39	0.0	-30.04	342.98	10.99	-19.05
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2S1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426545	0	38	0.0	-32.92	346.27	9.69	-23.23
CC1=CC=CC2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)N21	REAL300018426546	0	42	0.0	-35.18	351.49	10.75	-24.43
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426547	0	48	0.0	-36.46	393.83	10.58	-25.88
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426548	0	48	0.0	-30.28	388.41	11.92	-18.36
C=CCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426549	0	45	0.0	-31.28	362.11	11.05	-20.23
CC1=CC(Cl)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426550	0	39	0.0	-33.91	352.28	11.11	-22.80
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018426551	0	43	0.0	-33.06	367.89	9.64	-23.42
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426552	0	48	0.0	-27.50	367.64	8.88	-18.62
O=C([O-])C([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426553	0	41	0.0	-42.45	360.23	10.35	-32.10
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CC2=CC=CN=C12	REAL300018426554	0	44	0.0	-36.91	374.07	11.11	-25.80
CC(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300018426555	0	48	0.0	-29.54	368.54	11.01	-18.53
CC1=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)SN=N1	REAL300018426556	0	33	-1.0	-42.34	314.36	6.04	-36.30
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1C	REAL300018426557	0	49	0.0	-33.03	407.07	11.71	-21.32
COC1=C(C)C=NC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1C	REAL300018426558	0	45	0.0	-27.61	372.53	8.62	-18.99
COC1=C(C)C=NC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1C	REAL300018426558	1	44	-1.0	-50.74	377.67	7.69	-43.05
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426559	0	46	0.0	-33.74	387.97	11.58	-22.16
COC1=CC2=CC=CC=C2C=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426559	1	45	-1.0	-45.45	386.94	10.42	-35.03
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300018426560	0	45	0.0	-31.60	350.06	10.50	-21.10
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)S1	REAL300018426561	0	39	0.0	-38.06	367.24	6.63	-31.43
CS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)S1	REAL300018426561	1	38	-1.0	-49.46	365.78	5.51	-43.95
NC1=C(F)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426562	0	38	0.0	-31.47	327.33	8.14	-23.33
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426563	0	39	0.0	-36.21	346.99	10.85	-25.36
O=C([O-])C([NH2+]CC1=CC2=CC(Cl)=CN=C2O1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426564	0	38	0.0	-40.19	351.62	7.86	-32.33
O=C([O-])C(NCC1=CC2=CC(Cl)=CN=C2O1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426564	1	37	-1.0	-42.59	354.37	6.91	-35.68
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCC2)C1=CC=C(C(F)(F)F)C=C1	REAL300018426565	0	43	0.0	-29.88	356.40	11.71	-18.17
O=C([O-])C(NCC1=NC(Cl)=CS1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426566	0	31	-1.0	-41.35	316.96	6.44	-34.91
COC1=NSC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426567	0	36	0.0	-34.49	329.51	5.80	-28.69
COC1=NSC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426567	1	35	-1.0	-42.91	332.27	4.86	-38.05
O=C([O-])C([NH2+]CC1=NC=CC2=CC=CC=C21)C1=CC=C(C(F)(F)F)C=C1	REAL300018426568	0	41	0.0	-33.86	349.93	10.16	-23.70
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=NN1C	REAL300018426569	0	39	0.0	-31.92	334.66	8.16	-23.76
CC1=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=NN1C	REAL300018426569	1	38	-1.0	-45.16	333.20	7.03	-38.13
CCN(CC)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1F	REAL300018426570	0	50	0.0	-36.13	412.09	10.97	-25.16
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426571	0	47	0.0	-35.42	385.31	12.39	-23.03
O=C([O-])C([NH2+]C1CC2CCC(C2)C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426572	0	43	0.0	-27.44	317.26	10.81	-16.63
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC(C2=CC=CC=C2)C1	REAL300018426573	0	52	0.0	-33.97	410.33	13.35	-20.62
O=C([O-])C(NCC1=CN=C(C2CC2)O1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426574	0	38	-1.0	-42.24	342.49	6.13	-36.11
CC(C)(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300018426575	0	45	0.0	-31.91	355.04	10.45	-21.46
O=C([O-])C(NCC1=NC2=CC=C(F)C=C2S1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426576	0	37	-1.0	-43.43	353.24	8.41	-35.02
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CC2=CC=CC=C21	REAL300018426577	0	46	0.0	-34.27	387.30	11.52	-22.75
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426578	0	42	0.0	-34.45	359.11	8.32	-26.13
CCOC1=CN=CC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426578	1	41	-1.0	-42.97	359.91	7.26	-35.71
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426579	0	43	0.0	-33.62	371.92	10.24	-23.38
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018426580	0	46	0.0	-36.32	378.32	10.49	-25.83
CN1N=C(C2CC2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426581	0	43	0.0	-34.86	366.47	9.60	-25.26
CN1N=C(C2CC2)C=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426581	1	42	-1.0	-40.94	366.09	8.48	-32.46
O=C([O-])C([NH2+]C1CC[N@@H+]2CCCC2C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426582	0	46	1.0	-77.92	348.16	10.43	-67.49
O=C([O-])C([NH2+]C1CC[N@H+]2CCCC2C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426582	1	46	1.0	-78.08	348.31	10.38	-67.70
O=C([O-])C(NC1CC[N@@H+]2CCCC2C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426582	1	45	0.0	-50.50	354.32	9.26	-41.24
O=C([O-])C(NC1CC[N@H+]2CCCC2C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426582	1	45	0.0	-50.81	354.35	9.76	-41.05
O=C([O-])C([NH2+]C1CCC2(CCCCC2)CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426583	0	52	0.0	-32.12	380.82	11.77	-20.35
CC([NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)C(C)C1=CC=CC=C1	REAL300018426584	0	45	0.0	-32.26	360.08	11.49	-20.77
O=C([O-])C([NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)C1=CC=C(C(F)(F)F)C=C1	REAL300018426585	0	44	0.0	-36.33	367.30	10.98	-25.35
COC1=CC=CC2=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)C=CC=C12	REAL300018426586	0	46	0.0	-32.94	380.07	11.35	-21.59
O=C([O-])C([NH2+]CC1=CC=NN1CC1CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426587	0	43	0.0	-30.42	362.26	9.97	-20.45
O=C([O-])C(NCC1=CC=NN1CC1CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426587	1	42	-1.0	-40.90	368.71	8.89	-32.01
CC(CCC1=CC=CN=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426588	0	44	0.0	-36.28	365.81	10.27	-26.01
CC(C)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426589	0	45	0.0	-30.65	373.04	11.83	-18.82
CN1N=CN=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426590	0	34	-1.0	-39.31	309.02	7.09	-32.22
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)O1	REAL300018426591	0	37	-1.0	-46.18	351.04	1.98	-44.20
O=C([O-])C([NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426592	0	47	0.0	-36.00	392.27	12.95	-23.05
O=C([O-])C([NH2+]C1CCC2(CCOCC2)CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426593	0	50	0.0	-33.99	372.36	9.43	-24.56
COC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1C	REAL300018426594	0	42	0.0	-32.60	351.80	8.00	-24.60
CCC1=CNC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018426595	0	38	-1.0	-42.12	336.40	6.94	-35.18
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1Cl)C1=CC=C(C(F)(F)F)C=C1	REAL300018426596	0	39	0.0	-39.66	355.78	11.19	-28.47
O=C([O-])C(NCC1=CC2=CN=CC=C2O1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426597	0	37	-1.0	-44.60	336.36	7.62	-36.98
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)F)S1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426598	0	36	0.0	-31.56	343.68	10.22	-21.34
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)NC2=CC=C1	REAL300018426599	0	43	0.0	-33.97	366.96	10.53	-23.44
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018426600	0	46	0.0	-35.60	367.21	9.27	-26.33
O=C([O-])C([NH2+]CC1=CSC(C(F)(F)F)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426601	0	36	0.0	-36.07	343.44	10.06	-26.01
O=C([O-])C(NCC1=CSC(C(F)(F)F)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426601	1	35	-1.0	-41.05	345.57	9.09	-31.96
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C(C)=C1	REAL300018426602	0	49	0.0	-31.08	401.79	11.58	-19.50
CC1=C(C)NC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018426603	0	38	-1.0	-52.92	336.25	6.76	-46.16
CC1=CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018426604	0	40	0.0	-32.15	324.70	9.82	-22.33
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1OC1CC1	REAL300018426605	0	48	0.0	-36.51	403.93	10.81	-25.70
O=C([O-])C([NH2+]C1CCC2(CCCC2)CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426606	0	49	0.0	-29.98	370.40	11.40	-18.58
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426607	0	38	0.0	-35.49	342.24	8.99	-26.50
O=C([O-])C([NH2+]C1CCC2=CC=CC=C2CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426608	0	46	0.0	-31.11	363.27	11.85	-19.26
O=C([O-])C(NCC1=NC=C(Br)S1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426609	0	31	-1.0	-45.57	321.44	6.81	-38.76
CCC1(C)CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018426610	0	48	0.0	-32.07	361.11	10.66	-21.41
O=C([O-])C([NH2+]C1CCCC2=CC=CC=C2C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426611	0	46	0.0	-35.63	363.82	11.89	-23.74
CN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C(C(F)F)=N1	REAL300018426612	0	39	0.0	-37.01	344.94	8.59	-28.42
CN1C=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C(C(F)F)=N1	REAL300018426612	1	38	-1.0	-47.06	345.36	7.60	-39.46
CC([NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)C1CCCCCC1	REAL300018426613	0	48	0.0	-29.63	356.88	11.11	-18.52
CCC1(CC)CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018426614	0	51	0.0	-31.58	374.34	11.13	-20.45
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCOC2)C1=CC=C(C(F)(F)F)C=C1	REAL300018426615	0	44	0.0	-31.27	360.95	9.90	-21.37
O=C([O-])C([NH2+]CC1CC1C1=CC=C(F)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426616	0	43	0.0	-36.51	369.73	12.12	-24.39
CC(CC1=COC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426617	0	45	0.0	-39.34	376.37	11.59	-27.75
NS(=O)(=O)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426618	0	41	0.0	-37.67	366.38	4.84	-32.83
NS(=O)(=O)C1=CC=CC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426618	1	40	-1.0	-50.16	369.34	3.84	-46.32
CCCN1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426619	0	42	0.0	-30.40	351.20	9.16	-21.24
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426619	1	41	-1.0	-39.97	352.97	8.11	-31.86
CC1=CC=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)NC2=C1	REAL300018426620	0	43	0.0	-33.87	367.40	10.55	-23.32
O=C([O-])C([NH2+]CC1=C2CCCN2N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426621	0	40	0.0	-36.57	340.60	8.55	-28.02
O=C([O-])C(NCC1=C2CCCN2N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426621	1	39	-1.0	-47.30	341.68	7.49	-39.81
O=C([O-])C(NCC1=NN2CCCC2=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426622	0	39	-1.0	-55.78	341.69	7.41	-48.37
O=C([O-])C([NH2+]CC1=NN2CCCC2=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426622	1	40	0.0	-35.35	338.74	8.39	-26.96
O=C([O-])C(NCC1=NC=C(C(F)(F)F)S1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426623	0	34	-1.0	-44.77	340.60	7.25	-37.52
O=C([O-])C([NH2+]C1CCCCC(C2=CC=CC=C2)C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426624	0	52	0.0	-34.57	401.63	13.16	-21.41
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300018426625	0	45	0.0	-29.85	355.62	10.68	-19.17
O=C([O-])C(NCC1=CC2=CC=CN=C2O1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426626	0	37	-1.0	-47.38	337.85	6.37	-41.01
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CC=C1N1C=NC=N1	REAL300018426627	0	45	0.0	-37.60	383.07	13.39	-24.21
CC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018426628	0	45	0.0	-29.77	343.80	10.27	-19.50
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018426629	0	48	0.0	-29.83	362.33	10.91	-18.92
CC1(C)CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018426630	0	48	0.0	-32.19	353.64	10.53	-21.66
CC(C)(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018426631	0	54	0.0	-33.23	393.24	11.74	-21.49
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CCN1C	REAL300018426632	0	44	0.0	-30.93	337.58	7.00	-23.93
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC[N@@H+]1C	REAL300018426632	1	45	1.0	-74.98	347.38	9.61	-65.37
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC[N@H+]1C	REAL300018426632	1	45	1.0	-74.70	346.76	9.59	-65.11
CC1CC(NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC[N@@H+]1C	REAL300018426632	1	44	0.0	-48.30	337.15	8.16	-40.14
CC1CC(NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC[N@H+]1C	REAL300018426632	1	44	0.0	-50.51	337.27	8.19	-42.32
O=C([O-])C(NCC1=CC2=CC(F)=CC=C2O1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426633	0	38	-1.0	-43.76	349.50	9.48	-34.28
CC([NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)C1CCCO1	REAL300018426634	0	40	0.0	-26.83	322.29	7.67	-19.16
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)F)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426635	0	43	0.0	-38.64	377.19	10.46	-28.18
COCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426636	0	43	0.0	-33.59	367.88	9.63	-23.96
CN(C)CC1=NC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CS1	REAL300018426637	0	42	-1.0	-46.91	376.30	5.52	-41.39
CC1=CC=C(CC[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018426638	0	42	0.0	-35.52	355.74	11.37	-24.15
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1OC	REAL300018426639	0	47	0.0	-33.13	384.26	9.64	-23.49
O=C([O-])C([NH2+]CC1=CC=CC=C1C1CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426640	0	43	0.0	-28.59	355.23	11.88	-16.71
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1F)C1=CC=C(C(F)(F)F)C=C1	REAL300018426641	0	39	0.0	-40.97	346.17	10.79	-30.18
CC1=CC(C)=CC(CC[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426642	0	45	0.0	-35.49	377.15	12.01	-23.48
CC(CCC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426643	0	42	0.0	-32.10	361.00	10.98	-21.12
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=N2)=NN1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426644	0	42	0.0	-34.87	369.01	8.15	-26.72
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426645	0	42	0.0	-40.85	352.11	8.99	-31.86
CN1N=CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)=CN=C21	REAL300018426646	0	41	0.0	-39.97	357.13	9.04	-30.93
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426647	0	45	0.0	-31.41	382.84	12.16	-19.25
COCC(CC1CCOCC1)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426648	0	50	0.0	-28.17	390.85	8.24	-19.93
CN1C=C(CCC[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018426649	0	42	0.0	-38.88	359.96	9.28	-29.60
CC1CCC2=C(C1)SC(CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)=N2	REAL300018426650	0	44	-1.0	-50.08	384.27	9.29	-40.79
CCC1=CN=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)S1	REAL300018426651	0	37	-1.0	-49.28	343.39	7.60	-41.68
O=C([O-])C([NH2+]CC1=CC=C(F)N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426652	0	35	0.0	-35.75	314.08	8.07	-27.68
O=C([O-])C(NCC1=CC=C(F)N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426652	1	34	-1.0	-39.36	315.03	6.98	-32.38
O=C([O-])C([NH2+]C1CCC2COCCC2C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426653	0	47	0.0	-30.45	358.57	9.44	-21.01
CC1(C)CC2(CC([NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)C2)CO1	REAL300018426654	0	47	0.0	-33.56	378.05	9.44	-24.12
CC1CC2(CC([NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)C2)CO1	REAL300018426655	0	44	0.0	-37.20	352.57	8.61	-28.59
O=C([O-])C([NH2+]C1CCOC2=CC=CC=C2C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426656	0	44	0.0	-34.56	358.74	10.19	-24.37
O=C([O-])C([NH2+]C1CCCC2=C(C=CS2)C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426657	0	43	0.0	-36.08	356.37	11.07	-25.01
CN1C=NC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)=C21	REAL300018426658	0	42	0.0	-34.79	350.71	11.09	-23.70
COC1=CC=C(C)C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426659	0	43	0.0	-32.30	356.51	9.79	-22.51
O=C([O-])C(NCC1=NOC(C2CCC2)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426660	0	41	-1.0	-44.57	360.35	9.14	-35.43
CC1(C2=CC(CNC(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)=NO2)CC1	REAL300018426661	0	41	-1.0	-44.92	362.79	9.04	-35.88
CCC1=CC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426662	0	42	0.0	-29.29	347.55	11.23	-18.06
CC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426663	0	39	0.0	-34.59	340.64	10.65	-23.94
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C(C)=C1C	REAL300018426664	0	45	0.0	-28.97	358.68	11.51	-17.46
O=C([O-])C([NH2+]CC1=CN=C2CCCCCN12)C1=CC=C(C(F)(F)F)C=C1	REAL300018426665	0	46	0.0	-31.06	370.18	10.35	-20.71
O=C([O-])C(NCC1=CN=C2CCCCCN12)C1=CC=C(C(F)(F)F)C=C1	REAL300018426665	1	45	-1.0	-44.48	369.87	9.31	-35.17
COC1=CC=C2SC(C[NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)=CC2=C1	REAL300018426666	0	43	0.0	-34.43	379.73	10.73	-23.70
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NO1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426667	0	41	-1.0	-49.15	370.16	10.04	-39.11
CCN1CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)=CC=C21	REAL300018426668	0	48	0.0	-32.42	393.45	10.57	-21.85
CC1(C)CC2(CO1)CCC([NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)CC2	REAL300018426669	0	53	0.0	-33.83	401.39	10.25	-23.58
CSC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1Cl	REAL300018426670	0	40	0.0	-36.49	368.05	11.38	-25.11
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CC=C1C1CC1	REAL300018426671	0	46	0.0	-31.04	379.85	12.53	-18.51
COC1=CC=CC2=C1CCCC([NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)C2	REAL300018426672	0	50	0.0	-36.94	392.31	11.28	-25.66
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CC=N1	REAL300018426673	0	42	0.0	-33.19	363.08	7.58	-25.61
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1C1CC1	REAL300018426674	0	46	0.0	-31.49	381.17	12.56	-18.93
O=C([O-])C([NH2+]C1CC(C2CCC2)C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426675	0	43	0.0	-32.02	349.09	10.85	-21.17
O=C([O-])C(NCC1=CN=C(C2CCOCC2)O1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426676	0	45	-1.0	-45.18	387.23	5.40	-39.78
O=C([O-])C(NCC1=NOC(C2CC2)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426677	0	38	-1.0	-44.55	343.53	8.67	-35.88
CC1OC2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)C=C2C1C	REAL300018426678	0	47	0.0	-33.26	385.60	10.99	-22.27
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1OC(F)F	REAL300018426679	0	43	0.0	-31.06	373.47	10.27	-20.79
CC(C)C1=CC=C(O)C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426680	0	46	0.0	-33.54	382.01	9.25	-24.29
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)NN=C1C(F)(F)F	REAL300018426681	0	39	0.0	-35.26	349.91	7.83	-27.43
CC1=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)NN=C1C(F)(F)F	REAL300018426681	1	38	-1.0	-37.35	350.41	6.69	-30.66
O=C([O-])C([NH2+]C1CCC2(CCC2)CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426682	0	46	0.0	-32.17	356.75	10.95	-21.22
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1O	REAL300018426683	0	40	0.0	-31.76	343.92	7.81	-23.95
O=C([O-])C(NCC1=NC(C2CC2)=CS1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426684	0	38	-1.0	-46.15	349.41	8.04	-38.11
O=C([O-])C(NCC1=CN(CC2CC2)N=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426685	0	41	-1.0	-43.70	363.16	7.76	-35.94
O=C([O-])C([NH2+]CC1=CN(CC2CC2)N=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426685	1	42	0.0	-42.52	363.68	8.84	-33.68
O=C([O-])C([NH2+]CC1=CC=C2CCOC2=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426686	0	41	0.0	-32.08	350.00	9.79	-22.29
O=C([O-])C(NCC1=NC2=C(CCCC2)N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426687	0	42	-1.0	-52.96	356.81	7.99	-44.97
O=C([O-])C([NH2+]CC1=CC=C2COCCC2=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426688	0	44	0.0	-32.38	365.92	9.97	-22.41
O=C([O-])C([NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426689	0	44	0.0	-37.20	378.43	9.79	-27.41
O=C([O-])C([NH2+]C1CC(COCC2=CC=CC=C2)C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426690	0	50	0.0	-32.08	412.64	11.80	-20.28
CSC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426691	0	40	0.0	-30.36	352.41	10.90	-19.46
O=C([O-])C([NH2+]C1CCC2=CC(Cl)=CC=C2C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426692	0	43	0.0	-36.03	367.70	11.96	-24.07
CC1(C)C2CC([NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)CC21	REAL300018426693	0	43	0.0	-29.00	338.44	10.41	-18.59
CCN1C=CC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018426694	0	38	-1.0	-46.50	338.18	7.40	-39.10
CCN1C=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018426694	1	39	0.0	-35.35	338.52	8.51	-26.84
O=C([O-])C([NH2+]CC1=CC=C(CC2CC2)S1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426695	0	43	0.0	-32.02	379.32	12.19	-19.83
O=C([O-])C([NH2+]CC1=CC=C(OC2CC2)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426696	0	44	0.0	-33.26	374.68	10.92	-22.34
O=C([O-])C([NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426697	0	50	0.0	-31.30	407.78	13.94	-17.36
C[NH+](C)CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018426698	0	51	1.0	-68.52	413.66	12.67	-55.85
CC1=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)OC2=CC=C(F)C=C12	REAL300018426699	0	41	-1.0	-43.46	369.91	10.10	-33.36
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426700	0	42	0.0	-28.69	363.82	11.94	-16.75
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426701	0	46	0.0	-34.17	392.00	11.00	-23.17
CCCN1C=CC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018426702	0	41	-1.0	-46.15	359.68	8.16	-37.99
CCCN1C=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018426702	1	42	0.0	-34.68	358.10	9.21	-25.47
CC(C)N1C=CC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018426703	0	41	-1.0	-48.66	358.27	7.97	-40.69
CC(C)N1C=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018426703	1	42	0.0	-34.22	355.29	8.98	-25.24
CC(C)(C)C1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426704	0	47	0.0	-32.24	385.54	10.44	-21.80
O=C([O-])C(NCC1=NN(CC(F)(F)F)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426705	0	38	-1.0	-48.04	356.06	7.90	-40.14
O=C([O-])C([NH2+]CC1=NN(CC(F)(F)F)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426705	1	39	0.0	-39.81	354.47	8.95	-30.86
CN1C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=NC2=C1CCCC2	REAL300018426706	0	45	-1.0	-45.06	377.68	9.62	-35.44
CC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018426707	0	38	0.0	-35.30	330.68	8.73	-26.57
CC1=CC=CC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018426707	1	37	-1.0	-46.86	331.77	7.68	-39.18
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2C=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426708	0	41	0.0	-35.20	355.30	10.37	-24.83
O=C([O-])C(NCC1=CC2=CC=CC=C2C=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426708	1	40	-1.0	-49.70	356.36	9.32	-40.38
COC1=NC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CC=C1C	REAL300018426709	0	42	0.0	-36.36	361.42	7.33	-29.03
COC1=NC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CC=C1C	REAL300018426709	1	41	-1.0	-44.87	362.26	6.33	-38.54
O=C([O-])C([NH2+]CC1=CC=CC(C(F)F)=C1F)C1=CC=C(C(F)(F)F)C=C1	REAL300018426710	0	39	0.0	-30.91	352.71	10.87	-20.04
O=C([O-])C(NCC1=CC=CC(C(F)F)=C1F)C1=CC=C(C(F)(F)F)C=C1	REAL300018426710	1	38	-1.0	-43.81	349.59	9.71	-34.10
O=C([O-])C([NH2+]CC1=CC=CC2=C1COCC2)C1=CC=C(C(F)(F)F)C=C1	REAL300018426711	0	44	0.0	-30.95	358.93	9.88	-21.07
CCOC1=CC=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426712	0	43	0.0	-28.95	380.85	10.73	-18.22
CCOC1=CC=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426712	1	42	-1.0	-43.76	379.69	9.60	-34.16
O=C([O-])C(NCC1=CC2=C(CCCC2)O1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426713	0	42	-1.0	-49.07	359.44	9.71	-39.36
CCC(C)N1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426714	0	45	0.0	-30.88	371.51	9.60	-21.28
CCC(C)N1N=CC=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426714	1	44	-1.0	-39.61	373.30	8.57	-31.04
O=C([O-])C([NH2+]CC1=CN(C2CCCCC2)N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426715	0	49	0.0	-35.31	398.81	11.00	-24.31
O=C([O-])C(NCC1=CN(C2CCCCC2)N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426715	1	48	-1.0	-43.92	398.29	9.91	-34.01
O=C([O-])C([NH2+]C1CC2CCCCC2C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426716	0	46	0.0	-29.97	358.44	11.16	-18.81
COC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=CC=C1C(C)(C)C	REAL300018426717	0	52	0.0	-29.63	407.62	11.68	-17.95
COC1=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=CC=C1C(C)(C)C	REAL300018426717	1	51	-1.0	-44.62	407.42	10.54	-34.08
CN1C=C(Br)N=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426718	0	35	-1.0	-41.50	337.17	7.82	-33.68
CN1C=C(Br)N=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426718	1	36	0.0	-40.22	336.34	8.81	-31.41
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018426719	0	42	0.0	-32.29	353.30	7.17	-25.12
O=C([O-])C(NCC1=NC2=CC=CC=C2S1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426720	0	37	-1.0	-47.95	345.29	8.31	-39.64
COC1=CC=CC(C2CC([NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)C2)=C1	REAL300018426721	0	47	0.0	-35.70	382.53	10.80	-24.90
CC1=NOC(C2CC([NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)C2)=N1	REAL300018426722	0	41	0.0	-39.25	348.53	7.25	-32.00
O=C([O-])C([NH2+]C1CC(C2CCOCC2)C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426723	0	47	0.0	-34.67	370.79	9.48	-25.19
CCCN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426724	0	42	0.0	-33.27	352.42	10.83	-22.44
CCCN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426724	1	41	-1.0	-43.07	357.34	9.85	-33.22
O=C([O-])C([NH2+]CC=CC1=CC=C2OCOC2=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426725	0	43	0.0	-37.70	369.93	9.87	-27.83
O=C([O-])C([NH2+]CC1=CC=C(CC2CCC2)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426726	0	49	0.0	-30.92	403.91	13.43	-17.49
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C(C)=C1	REAL300018426727	0	49	0.0	-31.16	390.28	10.95	-20.21
CCC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=NN1CC	REAL300018426728	0	45	0.0	-29.79	371.84	9.82	-19.97
CCC1=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=NN1CC	REAL300018426728	1	44	-1.0	-49.72	374.52	8.80	-40.92
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C(C(F)(F)F)=CO1	REAL300018426729	0	39	0.0	-26.61	353.49	9.72	-16.89
CC1=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C(C(F)(F)F)=CO1	REAL300018426729	1	38	-1.0	-41.49	354.47	8.59	-32.90
CC(F)(F)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426730	0	42	0.0	-31.54	366.03	11.43	-20.11
O=C([O-])C([NH2+]CC1=CC=C(C2=CSC=C2)N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426731	0	42	0.0	-37.09	377.07	10.72	-26.37
COC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C(C)=C1	REAL300018426732	0	52	0.0	-34.58	415.50	11.81	-22.77
O=C([O-])C([NH2+]C1CC2CCCCCC2C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426733	0	49	0.0	-30.09	366.42	11.44	-18.65
CC1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC2=CC=CC=C21	REAL300018426734	0	49	0.0	-31.61	375.14	12.16	-19.45
O=C([O-])C([NH2+]CC1=CC=C(C2=CSC=C2)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426735	0	43	0.0	-33.37	379.71	12.37	-21.00
O=C([O-])C([NH2+]CC1=CC=CC2=CC(Cl)=CC=C21)C1=CC=C(C(F)(F)F)C=C1	REAL300018426736	0	42	0.0	-33.04	368.42	12.50	-20.54
O=C([O-])C([NH2+]CC1=CC=C2CCOCC2=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426737	0	44	0.0	-33.33	367.82	10.03	-23.30
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)SC2=CC(F)=CC=C12	REAL300018426738	0	42	0.0	-29.07	370.67	11.97	-17.10
O=C([O-])C([NH2+]CC1=CC(C2=CC=NC=C2)=NN1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426739	0	42	0.0	-38.70	368.76	8.11	-30.59
O=C([O-])C([NH2+]CC=CC1=CC=NC=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426740	0	39	0.0	-36.27	338.26	9.42	-26.85
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)N=C1	REAL300018426741	0	41	0.0	-34.86	352.02	9.52	-25.34
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)N=C1	REAL300018426741	1	40	-1.0	-45.56	352.85	8.53	-37.03
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1OCCO	REAL300018426742	0	48	0.0	-38.33	404.79	6.95	-31.38
O=C([O-])C([NH2+]CC1=CC2=CN=CC=C2C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426743	0	41	0.0	-35.94	353.82	10.39	-25.55
CC1=CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)=C2O1	REAL300018426744	0	42	0.0	-28.14	362.05	11.06	-17.08
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)F)C=C1F)C1=CC=C(C(F)(F)F)C=C1	REAL300018426745	0	39	0.0	-30.00	358.42	10.97	-19.03
O=C([O-])C(NCC1=CC=C(C(F)(F)F)C=C1F)C1=CC=C(C(F)(F)F)C=C1	REAL300018426745	1	38	-1.0	-41.75	359.45	9.94	-31.81
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1F	REAL300018426746	0	46	0.0	-38.61	389.66	10.87	-27.74
CC1=NN(C2CCCC2)C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426747	0	49	0.0	-33.96	402.29	11.02	-22.94
CC1=NN(C2CCCC2)C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300018426747	1	48	-1.0	-43.66	403.05	10.02	-33.64
O=C([O-])C([NH2+]CC1=CC=NN1CC(F)F)C1=CC=C(C(F)(F)F)C=C1	REAL300018426748	0	39	0.0	-34.53	342.89	8.68	-25.85
O=C([O-])C(NCC1=CC=NN1CC(F)F)C1=CC=C(C(F)(F)F)C=C1	REAL300018426748	1	38	-1.0	-44.72	341.79	8.39	-36.33
O=C([O-])C([NH2+]CC1=CC2=C[NH+]=CC=C2N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426749	0	40	1.0	-68.77	342.87	8.57	-60.20
O=C([O-])C([NH2+]CC1=CN(C2=CC=CC(F)=C2)N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426750	0	43	0.0	-35.52	379.38	11.22	-24.30
O=C([O-])C(NCC1=CN(C2=CC=CC(F)=C2)N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426750	1	42	-1.0	-46.97	380.20	10.22	-36.75
O=C([O-])C(NCC1=NN(C2CCC2)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426751	0	42	-1.0	-49.49	360.91	8.50	-40.99
O=C([O-])C([NH2+]CC1=NN(C2CCC2)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426751	1	43	0.0	-34.39	358.30	9.46	-24.93
O=C([O-])C(NCC1=NN(CC(F)F)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426752	0	38	-1.0	-47.94	350.03	7.73	-40.21
O=C([O-])C([NH2+]CC1=NN(CC(F)F)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426752	1	39	0.0	-36.99	351.52	8.80	-28.19
O=C([O-])C(NCC1=NN(C2CC2(F)F)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426753	0	39	-1.0	-58.00	359.77	8.35	-49.65
O=C([O-])C([NH2+]CC1=NN(C2CC2(F)F)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426753	1	40	0.0	-39.35	360.04	9.38	-29.97
CC1=CN(C)C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=N1	REAL300018426754	0	38	-1.0	-44.02	336.53	7.90	-36.12
O=C([O-])C([NH2+]C1CC2CCCC(C2)C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426755	0	46	0.0	-33.09	347.58	10.71	-22.38
O=C([O-])C(NCC1=NN(C2CCCC2)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426756	0	45	-1.0	-48.02	380.99	9.24	-38.78
O=C([O-])C([NH2+]CC1=NN(C2CCCC2)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426756	1	46	0.0	-33.71	377.96	10.23	-23.48
O=C([O-])C([NH2+]CC1=C2OC=CC2=C(F)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426757	0	39	0.0	-37.37	347.91	10.34	-27.03
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC(Cl)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426758	0	39	0.0	-33.32	356.89	10.75	-22.57
O=C([O-])C([NH2+]CC=CC1=CC=CC=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426759	0	40	0.0	-32.98	343.87	11.21	-21.77
COC1=CC=C2SC(CNC(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)=NC2=C1	REAL300018426760	0	41	-1.0	-53.82	376.15	7.67	-46.15
CN1N=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1C1=CC=CO1	REAL300018426761	0	42	-1.0	-46.27	375.40	8.15	-38.12
O=C([O-])C([NH2+]CC1=CC=C(C2CCCCC2)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426762	0	52	0.0	-31.15	415.99	13.75	-17.40
CC1=NN(C2CCC2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426763	0	46	0.0	-31.99	381.87	10.31	-21.68
CC1=NN(C2CCC2)C=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426763	1	45	-1.0	-43.05	383.23	9.18	-33.87
COC1=CC=CC=C1C=CC[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426764	0	44	0.0	-32.84	371.61	10.53	-22.31
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC=N2)N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426765	0	44	0.0	-37.14	383.33	10.29	-26.85
CN1N=C(C2=CC=CO2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426766	0	43	0.0	-33.99	375.24	9.13	-24.86
CC(C)(C)N1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300018426767	0	50	0.0	-32.39	376.38	8.40	-23.99
O=C([O-])C([NH2+]CC1=CC=C(CC2=CC=CC=C2)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426768	0	49	0.0	-33.03	416.91	14.41	-18.62
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=CC=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426769	0	45	0.0	-35.43	383.74	11.54	-23.89
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=CC=N1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426769	1	44	-1.0	-46.30	383.37	10.42	-35.88
CC1=CC=C(C2CCC([NH2+]C(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)CC2)C=C1	REAL300018426770	0	52	0.0	-30.13	404.48	13.66	-16.47
O=C([O-])C([NH2+]CC1=CC=C(CF)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426771	0	39	0.0	-33.39	340.80	10.73	-22.66
O=C([O-])C([NH2+]CC1=CC=C2SC=CC2=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426772	0	39	0.0	-33.45	349.75	11.29	-22.16
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426773	0	45	0.0	-35.70	382.21	11.58	-24.12
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426774	0	42	0.0	-40.85	352.11	8.99	-31.86
O=C([O-])C([NH2+]C1CC2CC=CCC2C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426775	0	44	0.0	-32.12	350.20	11.10	-21.02
CC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1C(F)(F)F	REAL300018426776	0	42	0.0	-34.63	359.03	11.54	-23.09
C=CCN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018426777	0	40	0.0	-36.50	349.97	9.14	-27.36
C=CCN1C=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300018426777	1	39	-1.0	-44.82	350.77	8.08	-36.74
O=C([O-])C([NH2+]CC1=CC2=NNC=C2C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426778	0	39	0.0	-39.17	339.07	8.62	-30.55
CCC(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300018426779	0	48	0.0	-30.93	391.49	12.49	-18.44
O=C([O-])C([NH2+]C1CCC2(C1)CCOCC2)C1=CC=C(C(F)(F)F)C=C1	REAL300018426780	0	47	0.0	-34.30	363.45	9.13	-25.17
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCCC2)C1=CC=C(C(F)(F)F)C=C1	REAL300018426781	0	46	0.0	-29.56	367.54	12.24	-17.32
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426782	0	43	0.0	-35.72	374.01	11.83	-23.89
O=C([O-])C([NH2+]CC1=CC=C(N2C=CN=N2)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426783	0	42	0.0	-43.89	365.19	9.82	-34.07
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=CC2=CC=CC=C12	REAL300018426784	0	45	0.0	-31.85	371.09	12.68	-19.17
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426785	0	54	0.0	-30.93	439.31	11.58	-19.35
CC(C)C1=NN(C(C)(C)C)C=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426785	1	53	-1.0	-46.27	440.14	10.58	-35.69
COC1=C2C=CNC2=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426786	0	44	0.0	-32.84	375.69	9.43	-23.41
COC1=C2C=CNC2=CC=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426786	1	43	-1.0	-47.72	373.98	8.21	-39.51
O=C([O-])C([NH2+]CC1=CC=C(N2CCC(O)C2)C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426787	0	49	0.0	-33.45	401.75	6.95	-26.50
CCCN1N=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1C	REAL300018426788	0	45	0.0	-31.12	377.16	9.76	-21.36
CCCN1N=CC(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1C	REAL300018426788	1	44	-1.0	-45.04	378.43	8.69	-36.35
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=CN=C1N1C=CC=N1	REAL300018426789	0	45	0.0	-37.78	385.71	11.26	-26.52
O=C([O-])C([NH2+]C1CCC1CC1=CC=CC=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300018426790	0	46	0.0	-32.15	368.69	12.27	-19.88
CCCN1N=C(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426791	0	45	0.0	-31.95	373.97	9.76	-22.19
CCCN1N=C(C)C=C1CNC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018426791	1	44	-1.0	-42.39	380.83	8.71	-33.68
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)O1	REAL300018426792	0	43	-1.0	-41.85	372.82	6.35	-35.50
CC1=CC(NCC2=CC=C(C(=O)[O-])C=C2)=CC=C1OC(F)F	REAL300018426793	0	36	-1.0	-51.04	312.88	7.97	-43.07
CC1=CC(NCC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)=CC=C1OC(F)F	REAL300018426794	0	43	-1.0	-58.60	369.04	10.49	-48.11
CC1=C(C(=O)[O-])C=C(CNC2=CC=C(OC(F)F)C(C)=C2)O1	REAL300018426795	0	36	-1.0	-49.96	313.93	6.91	-43.05
CC1=CC(NC2CC[NH+](CC(=O)[O-])CC2)=CC=C1OC(F)F	REAL300018426796	0	42	0.0	-36.32	329.12	7.56	-28.76
CC1=CC(NC2CCN(CC(=O)[O-])CC2)=CC=C1OC(F)F	REAL300018426796	1	41	-1.0	-47.20	327.17	5.38	-41.82
CC1=CC(NCC2=CN(CC(=O)[O-])N=N2)=CC=C1OC(F)F	REAL300018426797	0	35	-1.0	-50.35	309.62	4.79	-45.56
CC1=CC(NCC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)=CC=C1OC(F)F	REAL300018426798	0	43	-1.0	-52.10	372.82	9.82	-42.28
CC1=CC(NCC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)=CC=C1OC(F)F	REAL300018426799	0	43	-1.0	-52.10	372.82	9.82	-42.28
CC1=CC(NCC2=CC=CC(C(=O)[O-])=C2)=CC=C1OC(F)F	REAL300018426800	0	36	-1.0	-52.51	312.89	7.96	-44.55
CC1=CC(NCC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])=CC=C1OC(F)F	REAL300018426801	0	43	-1.0	-60.38	370.15	9.12	-51.26
CC1=CC(NCC2=CC(C)=C(OCC(=O)[O-])C(C)=C2)=CC=C1OC(F)F	REAL300018426802	0	46	-1.0	-50.62	385.76	9.69	-40.93
CC1=CC(NC2CC[NH+](CCCC(=O)[O-])CC2)=CC=C1OC(F)F	REAL300018426803	0	48	0.0	-61.05	372.07	8.91	-52.14
CC1=NN(CCC(=O)[O-])C(C)=C1CNC1=CC=C(OC(F)F)C(C)=C1	REAL300018426804	0	45	-1.0	-46.72	376.20	7.66	-39.06
CC1=CC(NCC2=CC=C(OCC(=O)[O-])C=C2)=CC=C1OC(F)F	REAL300018426805	0	40	-1.0	-48.92	343.94	8.24	-40.68
CC1=CC(NCC2=CC=C(OCC(=O)[O-])C=C2)=CC=C1OC(F)F	REAL300018426806	0	40	-1.0	-48.92	343.94	8.24	-40.68
CC1=CC(NCC2=CSC(C(=O)[O-])=C2)=CC=C1OC(F)F	REAL300018426807	0	33	-1.0	-50.31	303.42	7.01	-43.30
CC1=CC(NC2CCC(CC(=O)[O-])CC2)=CC=C1OC(F)F	REAL300018426808	0	42	-1.0	-49.13	326.62	8.45	-40.68
CC1=CC(NCC2=CC=CC(C(=O)[O-])=N2)=CC=C1OC(F)F	REAL300018426809	0	35	-1.0	-55.39	308.72	6.12	-49.27
CC1=CC(NCC2=CC=C(OC(C)C(=O)[O-])C=C2)=CC=C1OC(F)F	REAL300018426810	0	43	-1.0	-49.76	361.82	8.84	-40.92
COC1=C2OC(C(=O)[O-])=CC2=C(CNC2=CC=C(OC(F)F)C(C)=C2)C=C1	REAL300018426811	0	43	-1.0	-57.43	371.46	7.96	-49.47
CC1=CC(NC2CCC(C(=O)[O-])C(C)C2)=CC=C1OC(F)F	REAL300018426812	0	42	-1.0	-49.50	324.15	7.79	-41.71
CC1=CC(NCC2=CC=C(C=CC(=O)[O-])O2)=CC=C1OC(F)F	REAL300018426813	0	37	-1.0	-55.30	330.19	6.07	-49.23
CC1=CC(NC2CCCC(C(F)(F)C(=O)[O-])C2)=CC=C1OC(F)F	REAL300018426814	0	42	-1.0	-43.87	340.74	8.25	-35.62
CC1=CC(NC2CCC(C(F)(F)C(=O)[O-])C2)=CC=C1OC(F)F	REAL300018426815	0	39	-1.0	-43.95	325.26	7.82	-36.13
CC1=C(CNC2=CC=C(OC(F)F)C(C)=C2)C=C(C(=O)[O-])O1	REAL300018426816	0	36	-1.0	-51.23	316.72	7.08	-44.15
CC1=C(C(=O)[O-])OC(CNC2=CC=C(OC(F)F)C(C)=C2)=C1	REAL300018426817	0	36	-1.0	-50.99	313.66	7.06	-43.93
CC1=CC(NCC2=CC=C(C(=O)[O-])C(Cl)=C2)=CC=C1OC(F)F	REAL300018426818	0	36	-1.0	-49.43	325.40	8.35	-41.08
CC1=CC(NC(C)CC(C)(C)CC(=O)[O-])=CC=C1OC(F)F	REAL300018426819	0	44	-1.0	-47.32	334.90	8.67	-38.65
CC1=CC(NC2CCC(CC(=O)[O-])C2C)=CC=C1OC(F)F	REAL300018426820	0	42	-1.0	-48.07	331.30	8.43	-39.64
CC1=CC(NCC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)=CC=C1OC(F)F	REAL300018426821	0	39	-1.0	-47.39	342.95	9.20	-38.19
CC1=CC(NCC2=CN(C)N=C2C(=O)[O-])=CC=C1OC(F)F	REAL300018426822	0	36	-1.0	-59.29	314.15	5.76	-53.53
CC1=CC(NCC2=CC=C(C(=O)[O-])C(Br)=C2)=CC=C1OC(F)F	REAL300018426823	0	36	-1.0	-48.51	329.13	8.45	-40.06
CCC1=C(C(=O)[O-])C=C(CNC2=CC=C(OC(F)F)C(C)=C2)O1	REAL300018426824	0	39	-1.0	-50.48	335.42	7.69	-42.79
CC1=CC(NC2CCCC(CCCC(=O)[O-])C2)=CC=C1OC(F)F	REAL300018426825	0	48	-1.0	-48.52	374.90	9.70	-38.82
CC1=CC(NC(C)CCCC(C)(C)C(=O)[O-])=CC=C1OC(F)F	REAL300018426826	0	47	-1.0	-49.07	369.11	9.16	-39.91
CC1=CC(NCC2=CN(CC(=O)[O-])N=C2C2=CC=CC=C2)=CC=C1OC(F)F	REAL300018426827	0	46	-1.0	-53.08	389.39	10.19	-42.89
CC1=CC(NCC2=CC=C(C(=O)[O-])C=N2)=CC=C1OC(F)F	REAL300018426828	0	35	-1.0	-47.51	308.02	6.12	-41.39
CC1=CC(NC2CC(C(=O)[O-])(C3=CC=CC=C3)C2)=CC=C1OC(F)F	REAL300018426829	0	43	-1.0	-52.14	351.70	9.54	-42.60
CC1=CC(NCC2=CC(C(=O)[O-])=NN2C)=CC=C1OC(F)F	REAL300018426830	0	36	-1.0	-56.45	314.74	5.62	-50.83
CC1=CC(NCC2=CC=C(CCC(=O)[O-])O2)=CC=C1OC(F)F	REAL300018426831	0	39	-1.0	-47.16	337.68	7.85	-39.31
CC1=CC(NCC2=CC=C(F)C(C(=O)[O-])=C2)=CC=C1OC(F)F	REAL300018426832	0	36	-1.0	-54.88	317.43	7.99	-46.89
CC1=CC(NCC2=CC3=C(S2)SC(C(=O)[O-])=C3)=CC=C1OC(F)F	REAL300018426833	0	36	-1.0	-49.91	341.12	8.65	-41.26
CC1=CC(NCC2=CN3N=CC(C(=O)[O-])=C3N=C2)=CC=C1OC(F)F	REAL300018426834	0	38	-1.0	-62.20	335.69	6.91	-55.29
CC1=CC(NCC2=CC=C(C(=O)[O-])N=C2)=CC=C1OC(F)F	REAL300018426835	0	35	-1.0	-53.33	308.59	6.17	-47.16
CC1=CC(NCC2=CC(Cl)=CC=C2OC(C)C(=O)[O-])=CC=C1OC(F)F	REAL300018426836	0	43	-1.0	-49.28	377.29	9.35	-39.93
CC1=CC(NCC2=C(F)C=C(C(=O)[O-])C=C2F)=CC=C1OC(F)F	REAL300018426837	0	36	-1.0	-42.91	323.45	8.01	-34.90
CC1=CC(NCC2=CN=C3C=CC(C(=O)[O-])=CN23)=CC=C1OC(F)F	REAL300018426838	0	39	-1.0	-46.30	339.73	8.37	-37.93
CC1=CC(C(=O)[O-])=NC=C1CNC1=CC=C(OC(F)F)C(C)=C1	REAL300018426839	0	38	-1.0	-53.79	326.14	6.87	-46.92
CC1=CC(NCC2=CC=CN3C(C(=O)[O-])=CN=C23)=CC=C1OC(F)F	REAL300018426840	0	39	-1.0	-56.67	338.56	7.67	-49.00
CC1=CC(NCC2=CC=CC(C(=O)[O-])=C2Br)=CC=C1OC(F)F	REAL300018426841	0	36	-1.0	-50.31	326.27	8.33	-41.98
CC1=CC(NCC2=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C2)=CC=C1OC(F)F	REAL300018426842	0	43	-1.0	-47.02	359.75	7.54	-39.48
CC1=CC(NCC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)=CC=C1OC(F)F	REAL300018426843	0	43	-1.0	-51.81	360.75	7.85	-43.96
CC1=CC(NCC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)=CC=C1OC(F)F	REAL300018426844	0	39	-1.0	-47.23	351.58	8.94	-38.29
CC1=CC(NCC2=CC(C(=O)[O-])=CC=C2O)=CC=C1OC(F)F	REAL300018426845	0	37	-1.0	-50.91	322.87	5.15	-45.76
CC1=CC(NCC2=CC(Br)=CC(C(=O)[O-])=C2)=CC=C1OC(F)F	REAL300018426846	0	36	-1.0	-48.00	334.17	8.56	-39.44
CC(NCC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1)C1=NN=NN1C	REAL300018426847	0	40	-1.0	-62.94	342.20	6.48	-56.46
CC(NCC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1)C1=NN=NN1C	REAL300018426848	0	40	-1.0	-59.72	345.87	5.71	-54.01
CC(NCC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1)C1=NN=NN1C	REAL300018426849	0	40	-1.0	-59.72	345.87	5.71	-54.01
CC1=CC(CNC(C)C2=NN=NN2C)=CC(C)=C1OCC(=O)[O-]	REAL300018426850	0	43	-1.0	-59.53	361.56	5.70	-53.83
CC(OC1=CC=C(CNC(C)C2=NN=NN2C)C=C1)C(=O)[O-]	REAL300018426851	0	40	-1.0	-58.53	335.46	4.86	-53.67
CC([NH2+]C1CCCC(C(F)(F)C(=O)[O-])C1)C1=NN=NN1C	REAL300018426852	0	40	0.0	-76.79	314.88	5.00	-71.79
CC(NCC1=CC=C(C(=O)[O-])C(Br)=C1)C1=NN=NN1C	REAL300018426853	0	33	-1.0	-58.66	302.18	4.35	-54.31
CC([NH2+]C1CC(C(=O)[O-])(C2=CC=CC=C2)C1)C1=NN=NN1C	REAL300018426854	0	41	0.0	-54.66	321.25	6.86	-47.80
CC(NC1CC(C(=O)[O-])(C2=CC=CC=C2)C1)C1=NN=NN1C	REAL300018426854	1	40	-1.0	-60.77	320.62	6.73	-54.04
CC(NCC1=CC2=C(S1)SC(C(=O)[O-])=C2)C1=NN=NN1C	REAL300018426855	0	33	-1.0	-59.62	314.28	4.65	-54.97
CC([NH2+]CC1=CC2=C(S1)SC(C(=O)[O-])=C2)C1=NN=NN1C	REAL300018426855	1	34	0.0	-93.66	316.02	5.84	-87.82
CC(NCC1=CN2N=CC(C(=O)[O-])=C2N=C1)C1=NN=NN1C	REAL300018426856	0	35	-1.0	-73.49	309.22	2.82	-70.67
CC(NCC1=CN=C2C=CC(C(=O)[O-])=CN12)C1=NN=NN1C	REAL300018426857	0	36	-1.0	-55.31	312.89	4.39	-50.92
CC(NCC1=CN=C2C(Br)=CC(C(=O)[O-])=CN12)C1=NN=NN1C	REAL300018426858	0	36	-1.0	-53.82	334.19	4.95	-48.87
CC(NCC1=CC=CN2C(C(=O)[O-])=CN=C12)C1=NN=NN1C	REAL300018426859	0	36	-1.0	-67.59	311.71	3.68	-63.91
CC(NCC1=CC=CC(C(=O)[O-])=C1Br)C1=NN=NN1C	REAL300018426860	0	33	-1.0	-60.98	299.95	4.35	-56.63
CC(NCC1=NN([C@H]2C[C@H](C(=O)[O-])C2)C=C1)C1=NN=NN1C	REAL300018426861	0	40	-1.0	-54.38	333.45	3.58	-50.80
CC(NCC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1)C1=NN=NN1C	REAL300018426862	0	40	-1.0	-60.07	333.80	3.76	-56.31
CC(NCC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1)C1=NN=NN1C	REAL300018426863	0	36	-1.0	-57.13	324.98	4.85	-52.28
CC(NCC1=CN=C2C(C(=O)[O-])=CC(Br)=CN12)C1=NN=NN1C	REAL300018426864	0	36	-1.0	-67.49	334.27	5.16	-62.33
CC([NH2+]C1CC(C(=O)[O-])(C2=CC=CC(Br)=C2)C1)C1=NN=NN1C	REAL300018426865	0	41	0.0	-58.03	346.79	7.19	-50.84
CC(NC1CC(C(=O)[O-])(C2=CC=CC(Br)=C2)C1)C1=NN=NN1C	REAL300018426865	1	40	-1.0	-60.22	342.22	7.35	-52.87
CC(NCC1=CC(Br)=CC(C(=O)[O-])=C1)C1=NN=NN1C	REAL300018426866	0	33	-1.0	-56.42	307.34	4.57	-51.85
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC=C(C(=O)[O-])C=C1	REAL300018426867	0	52	0.0	-66.76	361.54	11.10	-55.66
CC[NH+](CC)CC(CC)(CC)NCC1=CC=C(C(=O)[O-])C=C1	REAL300018426867	1	52	0.0	-72.19	360.47	9.59	-62.60
CC[NH+](CC)CC(CC)(CC)NCC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1	REAL300018426868	0	59	0.0	-72.83	415.71	11.89	-60.94
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1	REAL300018426868	1	59	0.0	-54.14	416.65	13.53	-40.61
CC[NH+](CC)CC(CC)(CC)NCC1=CC(C(=O)[O-])=C(C)O1	REAL300018426869	0	52	0.0	-61.87	361.43	10.06	-51.81
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC(C(=O)[O-])=C(C)O1	REAL300018426869	1	52	0.0	-57.41	361.54	9.98	-47.43
CC[NH+](CC)CC(CC)(CC)NCC1=CN(CC(=O)[O-])N=N1	REAL300018426870	0	51	0.0	-62.73	357.85	7.85	-54.88
CC[NH+](CC)CC(CC)(CC)NCC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018426871	0	59	0.0	-70.29	420.31	12.94	-57.35
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018426871	1	59	0.0	-69.31	423.65	13.25	-56.06
CC[NH+](CC)CC(CC)(CC)NCC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018426872	0	59	0.0	-70.29	420.31	12.94	-57.35
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018426872	1	59	0.0	-69.31	423.65	13.25	-56.06
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC=CC(C(=O)[O-])=C1	REAL300018426873	0	52	0.0	-61.97	363.73	11.38	-50.59
CC[NH+](CC)CC(CC)(CC)NCC1=CC=CC(C(=O)[O-])=C1	REAL300018426873	1	52	0.0	-62.46	360.80	11.16	-51.30
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300018426874	0	62	0.0	-68.93	436.58	13.13	-55.80
CC[NH+](CC)CC(CC)(CC)NCC1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300018426874	1	62	0.0	-68.01	433.25	12.81	-55.20
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC=C(OCC(=O)[O-])C=C1	REAL300018426875	0	56	0.0	-65.32	394.40	11.62	-53.70
CC[NH+](CC)CC(CC)(CC)NCC1=CC=C(OCC(=O)[O-])C=C1	REAL300018426875	1	56	0.0	-65.21	391.41	11.38	-53.83
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC=C(OCC(=O)[O-])C=C1	REAL300018426876	0	56	0.0	-65.32	394.40	11.62	-53.70
CC[NH+](CC)CC(CC)(CC)NCC1=CC=C(OCC(=O)[O-])C=C1	REAL300018426876	1	56	0.0	-65.21	391.41	11.38	-53.83
CC[NH+](CC)CC(CC)(CC)NCC1=CSC(C(=O)[O-])=C1	REAL300018426877	0	49	0.0	-64.37	350.88	10.15	-54.22
CCN(CC)CC(CC)(CC)[NH2+]CC1=CSC(C(=O)[O-])=C1	REAL300018426877	1	49	0.0	-57.77	352.08	10.14	-47.63
CC[NH+](CC)CC(CC)(CC)NCC1=CC=CC(C(=O)[O-])=N1	REAL300018426878	0	51	0.0	-65.03	356.64	9.34	-55.69
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC=CC(C(=O)[O-])=N1	REAL300018426878	1	51	0.0	-56.61	359.18	9.51	-47.10
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC=C(OC(C)C(=O)[O-])C=C1	REAL300018426879	0	59	0.0	-65.68	412.37	12.25	-53.43
CC[NH+](CC)CC(CC)(CC)NCC1=CC=C(OC(C)C(=O)[O-])C=C1	REAL300018426879	1	59	0.0	-66.81	408.53	12.00	-54.81
CC[NH+](CC)CC(CC)(CC)NCC1=CC=C(C=CC(=O)[O-])O1	REAL300018426880	0	53	0.0	-71.83	377.68	9.19	-62.64
CC[NH+](CC)CC(CC)(CC)NCC1=C(C)OC(C(=O)[O-])=C1	REAL300018426881	0	52	0.0	-66.27	359.62	10.14	-56.13
CCN(CC)CC(CC)(CC)[NH2+]CC1=C(C)OC(C(=O)[O-])=C1	REAL300018426881	1	52	0.0	-59.66	359.27	10.05	-49.61
CC[NH+](CC)CC(CC)(CC)NCC1=CC(C)=C(C(=O)[O-])O1	REAL300018426882	0	52	0.0	-63.71	361.89	10.30	-53.41
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC(C)=C(C(=O)[O-])O1	REAL300018426882	1	52	0.0	-56.82	364.49	10.50	-46.32
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300018426883	0	52	0.0	-66.10	373.00	11.40	-54.70
CC[NH+](CC)CC(CC)(CC)NCC1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300018426883	1	52	0.0	-65.17	373.61	11.41	-53.76
CC[NH+](CC)CC(CC)(CC)NCC1=CN(C)N=C1C(=O)[O-]	REAL300018426884	0	52	0.0	-53.41	356.75	8.69	-44.72
CCN(CC)CC(CC)(CC)[NH2+]CC1=CN(C)N=C1C(=O)[O-]	REAL300018426884	1	52	0.0	-49.84	358.70	8.71	-41.13
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC=C(C(=O)[O-])C(Br)=C1	REAL300018426885	0	52	0.0	-64.85	376.74	11.50	-53.35
CC[NH+](CC)CC(CC)(CC)NCC1=CC=C(C(=O)[O-])C(Br)=C1	REAL300018426885	1	52	0.0	-63.97	377.05	11.65	-52.32
CCC1=C(C(=O)[O-])C=C(CNC(CC)(CC)C[NH+](CC)CC)O1	REAL300018426886	0	55	0.0	-61.75	383.66	10.96	-50.79
CC[NH+](CC)CC(CC)(CC)NCC1=CC=C(C(=O)[O-])C=N1	REAL300018426887	0	51	0.0	-61.44	356.25	9.37	-52.07
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC=C(C(=O)[O-])C=N1	REAL300018426887	1	51	0.0	-57.97	355.62	9.18	-48.79
CC[NH+](CC)CC(CC)(CC)NCC1=CC(C(=O)[O-])=NN1C	REAL300018426888	0	52	0.0	-70.66	359.56	8.69	-61.97
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC(C(=O)[O-])=NN1C	REAL300018426888	1	52	0.0	-68.81	358.10	8.59	-60.22
CC[NH+](CC)CC(CC)(CC)NCC1=CC=C(CCC(=O)[O-])O1	REAL300018426889	0	55	0.0	-66.43	384.28	9.26	-57.17
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC=C(F)C(C(=O)[O-])=C1	REAL300018426890	0	52	0.0	-67.21	365.13	11.07	-56.14
CC[NH+](CC)CC(CC)(CC)NCC1=CC=C(F)C(C(=O)[O-])=C1	REAL300018426890	1	52	0.0	-66.25	365.65	11.05	-55.20
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC2=C(S1)SC(C(=O)[O-])=C2	REAL300018426891	0	52	0.0	-68.18	389.78	11.77	-56.41
CC[NH+](CC)CC(CC)(CC)NCC1=CC2=C(S1)SC(C(=O)[O-])=C2	REAL300018426891	1	52	0.0	-67.36	388.62	11.77	-55.59
CC[NH+](CC)CC(CC)(CC)NCC1=CN2N=CC(C(=O)[O-])=C2N=C1	REAL300018426892	0	54	0.0	-80.19	383.18	10.03	-70.16
CCN(CC)CC(CC)(CC)[NH2+]CC1=CN2N=CC(C(=O)[O-])=C2N=C1	REAL300018426892	1	54	0.0	-83.35	384.34	10.05	-73.30
CC[NH+](CC)CC(CC)(CC)NCC1=CC=C(C(=O)[O-])N=C1	REAL300018426893	0	51	0.0	-74.61	355.18	7.59	-67.02
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC=C(C(=O)[O-])N=C1	REAL300018426893	1	51	0.0	-68.96	357.25	9.30	-59.66
CC[NH+](CC)CC(CC)(CC)NCC1=CN=C2C=CC(C(=O)[O-])=CN12	REAL300018426894	0	55	0.0	-55.95	385.31	11.34	-44.61
CCN(CC)CC(CC)(CC)[NH2+]CC1=CN=C2C=CC(C(=O)[O-])=CN12	REAL300018426894	1	55	0.0	-50.07	388.14	11.68	-38.39
CC[NH+](CC)CC(CC)(CC)NCC1=CN=C(C(=O)[O-])C=C1C	REAL300018426895	0	54	0.0	-71.66	368.21	9.53	-62.13
CCN(CC)CC(CC)(CC)[NH2+]CC1=CN=C(C(=O)[O-])C=C1C	REAL300018426895	1	54	0.0	-67.27	369.24	9.89	-57.38
CC[NH+](CC)CC(CC)(CC)NCC1=CC=CN2C(C(=O)[O-])=CN=C12	REAL300018426896	0	55	0.0	-76.15	385.13	9.09	-67.06
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC=CN2C(C(=O)[O-])=CN=C12	REAL300018426896	1	55	0.0	-65.50	389.00	11.05	-54.45
CC[NH+](CC)CC(CC)(CC)NCC1=CC=CC(C(=O)[O-])=C1Br	REAL300018426897	0	52	0.0	-58.49	367.43	11.29	-47.20
CC[NH+](CC)CC(CC)(CC)NCC1=NN([C@H]2C[C@H](C(=O)[O-])C2)C=C1	REAL300018426898	0	59	0.0	-61.27	408.21	10.72	-50.55
CC[NH+](CC)CC(CC)(CC)NCC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1	REAL300018426899	0	59	0.0	-71.49	403.77	9.17	-62.32
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1	REAL300018426899	1	59	0.0	-66.46	406.61	10.88	-55.58
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018426900	0	55	0.0	-56.41	402.04	12.32	-44.09
CC[NH+](CC)CC(CC)(CC)NCC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018426900	1	55	0.0	-60.73	399.19	11.97	-48.76
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC(C(=O)[O-])=CC=C1O	REAL300018426901	0	53	0.0	-58.69	370.68	8.63	-50.06
CCN(CC)CC(CC)(CC)[NH2+]CC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300018426902	0	52	0.0	-58.48	384.63	11.94	-46.54
CC[NH+](CC)CC(CC)(CC)NCC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300018426902	1	52	0.0	-58.98	381.78	11.59	-47.39
O=C([O-])C1=CC=C(C[NH2+]CC2=CC(OC3=CC=CC(Cl)=C3)=CC=N2)C=C1	REAL300018426903	0	43	0.0	-84.29	381.72	10.37	-73.92
O=C([O-])C1=CC=C(CNCC2=CC(OC3=CC=CC(Cl)=C3)=CC=N2)C=C1	REAL300018426903	1	42	-1.0	-52.90	380.50	9.08	-43.82
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CC(C)(CC[NH2+]CC1=CC(OC2=CC=CC(Cl)=C2)=CC=N1)C(=O)[O-]	REAL300018426912	0	45	0.0	-66.10	377.26	9.16	-56.94
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CC([NH2+]CC1=CC(OC2=CC=CC(Cl)=C2)=CC=N1)C1CC1C(=O)[O-]	REAL300018426923	0	43	0.0	-43.21	368.18	9.38	-33.83
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CC1CC([NH2+]CC2=CC(OC3=CC=CC(Cl)=C3)=CC=N2)CCC1C(=O)[O-]	REAL300018426925	0	49	0.0	-73.03	390.45	9.96	-63.07
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CC1=C(C[NH2+]CC2=CC(OC3=CC=CC(Cl)=C3)=CC=N2)C=C(C(=O)[O-])O1	REAL300018426928	1	43	0.0	-72.94	385.51	9.60	-63.34
CC1=C(C(=O)[O-])OC(CNCC2=CC(OC3=CC=CC(Cl)=C3)=CC=N2)=C1	REAL300018426929	0	42	-1.0	-52.69	379.35	8.08	-44.61
CC(CC(C)(C)CC(=O)[O-])[NH2+]CC1=CC(OC2=CC=CC(Cl)=C2)=CC=N1	REAL300018426930	0	51	0.0	-60.11	401.21	10.67	-49.44
CC1C(CC(=O)[O-])CCC1[NH2+]CC1=CC(OC2=CC=CC(Cl)=C2)=CC=N1	REAL300018426931	0	49	0.0	-69.70	392.38	10.63	-59.07
CC1(C(=O)[O-])CC([NH2+]CC2=CC(OC3=CC=CC(Cl)=C3)=CC=N2)C1	REAL300018426932	0	43	0.0	-60.81	366.85	9.06	-51.75
CN1C=C(CNCC2=CC(OC3=CC=CC(Cl)=C3)=CC=N2)C(C(=O)[O-])=N1	REAL300018426933	0	42	-1.0	-63.26	379.82	6.80	-56.46
CN1C=C(C[NH2+]CC2=CC(OC3=CC=CC(Cl)=C3)=CC=N2)C(C(=O)[O-])=N1	REAL300018426933	1	43	0.0	-58.84	381.66	8.20	-50.64
CCC1=C(C(=O)[O-])C=C(CNCC2=CC(OC3=CC=CC(Cl)=C3)=CC=N2)O1	REAL300018426934	0	45	-1.0	-54.10	401.11	8.75	-45.35
CC(CCCC(C)(C)C(=O)[O-])[NH2+]CC1=CC(OC2=CC=CC(Cl)=C2)=CC=N1	REAL300018426935	0	54	0.0	-73.36	433.63	11.29	-62.07
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CN1N=C(C(=O)[O-])C=C1CNCC1=CC(OC2=CC=CC(Cl)=C2)=CC=N1	REAL300018426937	0	42	-1.0	-61.30	380.43	6.67	-54.63
CN1N=C(C(=O)[O-])C=C1C[NH2+]CC1=CC(OC2=CC=CC(Cl)=C2)=CC=N1	REAL300018426937	1	43	0.0	-87.73	383.58	8.03	-79.70
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CC1=CC(C(=O)[O-])=NC=C1CNCC1=CC(OC2=CC=CC(Cl)=C2)=CC=N1	REAL300018426942	0	44	-1.0	-55.18	393.75	8.06	-47.12
CC1=CC(C(=O)[O-])=NC=C1C[NH2+]CC1=CC(OC2=CC=CC(Cl)=C2)=CC=N1	REAL300018426942	1	45	0.0	-86.58	392.65	9.19	-77.39
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O=C([O-])C1=CC=C(COC2=CC=CC=C2C[N@H+]2CCC3=C(C2)SC=C3)C=C1	REAL300018426946	1	48	0.0	-69.29	390.89	13.62	-55.67
O=C([O-])C1=CC=C(COC2=CC=CC=C2CN2CCC3=C(C2)SC=C3)C=C1	REAL300018426946	1	47	-1.0	-51.08	395.34	11.20	-39.88
O=C([O-])C1=CC=C(C2=CC=C(C[N@@H+]3CCC4=C(C3)SC=C4)O2)C=C1	REAL300018426947	0	41	0.0	-80.12	347.79	12.03	-68.09
O=C([O-])C1=CC=C(C2=CC=C(C[N@H+]3CCC4=C(C3)SC=C4)O2)C=C1	REAL300018426947	1	41	0.0	-78.95	346.65	11.95	-67.00
O=C([O-])C1=CC=C(C2=CC=C(CN3CCC4=C(C3)SC=C4)O2)C=C1	REAL300018426947	1	40	-1.0	-49.14	338.80	9.25	-39.89
O=C([O-])C1=CC=C(C2=CC=C(C[N@@H+]3CCC4=C(C3)SC=C4)O2)C=C1	REAL300018426948	0	41	0.0	-80.12	347.79	12.03	-68.09
O=C([O-])C1=CC=C(C2=CC=C(C[N@H+]3CCC4=C(C3)SC=C4)O2)C=C1	REAL300018426948	1	41	0.0	-78.95	346.65	11.95	-67.00
O=C([O-])C1=CC=C(C2=CC=C(CN3CCC4=C(C3)SC=C4)O2)C=C1	REAL300018426948	1	40	-1.0	-49.14	338.80	9.25	-39.89
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1CN1CCC2=C(C1)SC=C2	REAL300018426949	0	40	-1.0	-60.86	343.74	9.15	-51.71
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[N@@H+]1CCC2=C(C1)SC=C2	REAL300018426949	1	41	0.0	-52.32	343.91	11.33	-40.99
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[N@H+]1CCC2=C(C1)SC=C2	REAL300018426949	1	41	0.0	-51.92	343.26	11.35	-40.57
CC1=CC(C[N@@H+]2CCC3=C(C2)SC=C3)=CC(C)=C1OCC(=O)[O-]	REAL300018426950	0	44	0.0	-79.23	358.98	11.79	-67.44
CC1=CC(C[N@H+]2CCC3=C(C2)SC=C3)=CC(C)=C1OCC(=O)[O-]	REAL300018426950	1	44	0.0	-79.19	358.96	11.79	-67.40
CC1=CC(CN2CCC3=C(C2)SC=C3)=CC(C)=C1OCC(=O)[O-]	REAL300018426950	1	43	-1.0	-48.76	354.20	9.21	-39.55
CC1=NN(CCC(=O)[O-])C(C)=C1C[N@@H+]1CCC2=C(C1)SC=C2	REAL300018426951	0	43	0.0	-68.81	345.77	9.56	-59.25
CC1=NN(CCC(=O)[O-])C(C)=C1C[N@H+]1CCC2=C(C1)SC=C2	REAL300018426951	1	43	0.0	-68.67	346.21	9.59	-59.08
CC1=NN(CCC(=O)[O-])C(C)=C1CN1CCC2=C(C1)SC=C2	REAL300018426951	1	42	-1.0	-47.24	344.80	7.37	-39.87
O=C([O-])COC1=CC=C(C[N@@H+]2CCC3=C(C2)SC=C3)C=C1	REAL300018426952	0	38	0.0	-75.30	317.22	10.34	-64.96
O=C([O-])COC1=CC=C(C[N@H+]2CCC3=C(C2)SC=C3)C=C1	REAL300018426952	1	38	0.0	-75.16	317.17	10.34	-64.82
O=C([O-])COC1=CC=C(CN2CCC3=C(C2)SC=C3)C=C1	REAL300018426952	1	37	-1.0	-47.00	309.29	7.64	-39.36
O=C([O-])COC1=CC=C(C[N@@H+]2CCC3=C(C2)SC=C3)C=C1	REAL300018426953	0	38	0.0	-75.30	317.22	10.34	-64.96
O=C([O-])COC1=CC=C(C[N@H+]2CCC3=C(C2)SC=C3)C=C1	REAL300018426953	1	38	0.0	-75.16	317.17	10.34	-64.82
O=C([O-])COC1=CC=C(CN2CCC3=C(C2)SC=C3)C=C1	REAL300018426953	1	37	-1.0	-47.00	309.29	7.64	-39.36
CC(OC1=CC=C(C[N@@H+]2CCC3=C(C2)SC=C3)C=C1)C(=O)[O-]	REAL300018426954	0	41	0.0	-75.96	335.03	10.93	-65.03
CC(OC1=CC=C(C[N@H+]2CCC3=C(C2)SC=C3)C=C1)C(=O)[O-]	REAL300018426954	1	41	0.0	-76.05	335.04	10.93	-65.12
CC(OC1=CC=C(CN2CCC3=C(C2)SC=C3)C=C1)C(=O)[O-]	REAL300018426954	1	40	-1.0	-47.67	327.16	8.23	-39.44
COC1=C2OC(C(=O)[O-])=CC2=C(C[N@@H+]2CCC3=C(C2)SC=C3)C=C1	REAL300018426955	0	41	0.0	-74.23	345.84	10.10	-64.13
COC1=C2OC(C(=O)[O-])=CC2=C(C[N@H+]2CCC3=C(C2)SC=C3)C=C1	REAL300018426955	1	41	0.0	-78.40	337.09	9.72	-68.68
COC1=C2OC(C(=O)[O-])=CC2=C(CN2CCC3=C(C2)SC=C3)C=C1	REAL300018426955	1	40	-1.0	-53.88	339.50	7.51	-46.37
O=C([O-])C1=CC=C(CN2CCC3=C(C2)SC=C3)C=C1Cl	REAL300018426956	0	33	-1.0	-50.14	296.55	8.22	-41.92
O=C([O-])C1=CC=C(C[N@@H+]2CCC3=C(C2)SC=C3)C=C1Cl	REAL300018426956	1	34	0.0	-76.73	298.65	10.45	-66.28
O=C([O-])C1=CC=C(C[N@H+]2CCC3=C(C2)SC=C3)C=C1Cl	REAL300018426956	1	34	0.0	-76.74	298.60	10.45	-66.29
O=C([O-])C1=CC=C(CN2CCC3=C(C2)SC=C3)C(C(F)(F)F)=C1	REAL300018426957	0	36	-1.0	-44.60	304.39	9.48	-35.12
O=C([O-])C1=CC=C(C[N@@H+]2CCC3=C(C2)SC=C3)C(C(F)(F)F)=C1	REAL300018426957	1	37	0.0	-66.28	314.58	11.05	-55.23
O=C([O-])C1=CC=C(C[N@H+]2CCC3=C(C2)SC=C3)C(C(F)(F)F)=C1	REAL300018426957	1	37	0.0	-68.23	313.61	10.90	-57.33
CC1=CC(Br)=C(OCC(=O)[O-])C(CN2CCC3=C(C2)SC=C3)=C1	REAL300018426958	0	40	-1.0	-52.23	357.20	10.76	-41.47
O=C([O-])C1=CC=C(CN2CCC3=C(C2)SC=C3)C=C1Br	REAL300018426959	0	33	-1.0	-49.25	300.29	8.31	-40.94
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O=C([O-])CN1C=C(C[N@H+]2CCC3=C(C2)SC=C3)C(C2=CC=CC=C2)=N1	REAL300018426960	1	44	0.0	-67.62	367.36	11.72	-55.90
O=C([O-])CN1C=C(CN2CCC3=C(C2)SC=C3)C(C2=CC=CC=C2)=N1	REAL300018426960	1	43	-1.0	-56.38	362.26	11.02	-45.36
O=C([O-])C1=CC2=C(SC(C[N@@H+]3CCC4=C(C3)SC=C4)=C2)S1	REAL300018426961	0	34	0.0	-78.09	314.48	10.77	-67.32
O=C([O-])C1=CC2=C(SC(C[N@H+]3CCC4=C(C3)SC=C4)=C2)S1	REAL300018426961	1	34	0.0	-78.29	314.82	10.76	-67.53
O=C([O-])C1=CC2=C(SC(CN3CCC4=C(C3)SC=C4)=C2)S1	REAL300018426961	1	33	-1.0	-49.59	312.34	8.54	-41.05
O=C([O-])C1=C2N=CC(CN3CCC4=C(C3)SC=C4)=CN2N=C1	REAL300018426962	0	35	-1.0	-60.05	301.78	6.27	-53.78
O=C([O-])C1=C2N=CC(C[N@@H+]3CCC4=C(C3)SC=C4)=CN2N=C1	REAL300018426962	1	36	0.0	-95.85	308.06	8.89	-86.96
O=C([O-])C1=C2N=CC(C[N@H+]3CCC4=C(C3)SC=C4)=CN2N=C1	REAL300018426962	1	36	0.0	-95.65	309.65	8.99	-86.66
CC(OC1=CC=C(Cl)C=C1CN1CCC2=C(C1)SC=C2)C(=O)[O-]	REAL300018426963	0	40	-1.0	-44.13	345.58	8.90	-35.23
O=C([O-])C1=CC(F)=C(CN2CCC3=C(C2)SC=C3)C(F)=C1	REAL300018426964	0	33	-1.0	-42.64	285.69	7.30	-35.34
O=C([O-])C1=CN2C(CN3CCC4=C(C3)SC=C4)=CN=C2C=C1	REAL300018426965	0	36	-1.0	-42.92	306.24	7.75	-35.17
O=C([O-])C1=CN2C(C[N@@H+]3CCC4=C(C3)SC=C4)=CN=C2C=C1	REAL300018426965	1	37	0.0	-63.35	308.36	10.30	-53.05
O=C([O-])C1=CN2C(C[N@H+]3CCC4=C(C3)SC=C4)=CN=C2C=C1	REAL300018426965	1	37	0.0	-59.69	314.11	10.44	-49.25
O=C([O-])C1=CN2C(CN3CCC4=C(C3)SC=C4)=CN=C2C(Br)=C1	REAL300018426966	0	36	-1.0	-40.84	327.57	8.31	-32.53
O=C([O-])C1=CN=C2C(C[N@@H+]3CCC4=C(C3)SC=C4)=CC=CN12	REAL300018426967	0	37	0.0	-77.71	307.92	10.29	-67.42
O=C([O-])C1=CN=C2C(C[N@H+]3CCC4=C(C3)SC=C4)=CC=CN12	REAL300018426967	1	37	0.0	-78.77	313.44	8.84	-69.93
O=C([O-])C1=CN=C2C(CN3CCC4=C(C3)SC=C4)=CC=CN12	REAL300018426967	1	36	-1.0	-52.52	304.65	7.10	-45.42
O=C([O-])C1=CC=CC(CN2CCC3=C(C2)SC=C3)=C1Br	REAL300018426968	0	33	-1.0	-47.94	287.65	7.90	-40.04
O=C([O-])C1=CC=CC(C[N@@H+]2CCC3=C(C2)SC=C3)=C1Br	REAL300018426968	1	34	0.0	-63.23	298.59	10.52	-52.71
O=C([O-])C1=CC=CC(C[N@H+]2CCC3=C(C2)SC=C3)=C1Br	REAL300018426968	1	34	0.0	-62.23	297.73	10.54	-51.69
O=C([O-])[C@H]1C[C@H](N2C=CC(CN3CCC4=C(C3)SC=C4)=N2)C1	REAL300018426969	0	40	-1.0	-44.90	328.92	7.14	-37.76
O=C([O-])[C@H]1C[C@H](N2N=CC=C2CN2CCC3=C(C2)SC=C3)C1	REAL300018426970	0	40	-1.0	-52.52	325.47	7.47	-45.05
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[N@@H+]2CCC3=C(C2)SC=C3)C1	REAL300018426970	1	41	0.0	-76.41	334.90	9.97	-66.44
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[N@H+]2CCC3=C(C2)SC=C3)C1	REAL300018426970	1	41	0.0	-77.12	334.38	9.94	-67.18
O=C([O-])C1=CC(CN2CCC3=C(C2)SC=C3)=CC(C(F)(F)F)=C1	REAL300018426971	0	36	-1.0	-48.76	318.08	8.39	-40.37
O=C([O-])C1=CC(C[N@@H+]2CCC3=C(C2)SC=C3)=CC(C(F)(F)F)=C1	REAL300018426971	1	37	0.0	-67.20	325.20	11.05	-56.15
O=C([O-])C1=CC(C[N@H+]2CCC3=C(C2)SC=C3)=CC(C(F)(F)F)=C1	REAL300018426971	1	37	0.0	-69.25	325.16	11.05	-58.20
O=C([O-])C1=CC(Br)=CN2C(CN3CCC4=C(C3)SC=C4)=CN=C12	REAL300018426972	0	36	-1.0	-55.94	327.65	8.52	-47.42
O=C([O-])C1=CC(Br)=CC(CN2CCC3=C(C2)SC=C3)=C1	REAL300018426973	0	33	-1.0	-49.69	300.33	7.99	-41.70
CCC1(C)CC1[NH2+]CC1=CC=CC=C1OCC1=CC=C(C(=O)[O-])C=C1	REAL300018426974	0	50	0.0	-67.14	398.66	11.93	-55.21
CCC1(C)CC1[NH2+]CC1=C2C=C(C(=O)[O-])OC2=C(OC)C=C1	REAL300018426975	0	43	0.0	-72.28	347.31	8.58	-63.70
CCC1(C)CC1[NH2+]CC1=CC=C(C(=O)[O-])C=C1C(F)(F)F	REAL300018426976	0	39	0.0	-69.71	317.23	9.61	-60.10
CCC1(C)CC1[NH2+]CC1=CC(C)=CC(Br)=C1OCC(=O)[O-]	REAL300018426977	0	43	0.0	-53.54	361.70	10.20	-43.34
CCC1(C)CC1[NH2+]CC1=CC=C(C(=O)[O-])C(Br)=C1	REAL300018426978	0	36	0.0	-72.26	304.99	9.07	-63.19
CCC1(C)CC1[NH2+]CC1=CN(CC(=O)[O-])N=C1C1=CC=CC=C1	REAL300018426979	0	46	0.0	-64.79	368.05	10.15	-54.64
CCC1(C)CC1[NH2+]CC1=CC(Cl)=CC=C1OC(C)C(=O)[O-]	REAL300018426980	0	43	0.0	-48.27	352.87	9.97	-38.30
CCC1(C)CC1[NH2+]CC1=CN=C2C(Br)=CC(C(=O)[O-])=CN12	REAL300018426981	0	39	0.0	-59.53	336.88	9.55	-49.98
CCC1(C)CC1[NH2+]CC1=CC=CC(C(=O)[O-])=C1Br	REAL300018426982	0	36	0.0	-61.22	299.91	8.97	-52.25
CCC1(C)CC1[NH2+]CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018426983	0	39	0.0	-65.37	327.79	9.59	-55.78
CCC1(C)CC1[NH2+]CC1=CN=C2C(C(=O)[O-])=CC(Br)=CN12	REAL300018426984	0	39	0.0	-81.44	336.96	9.76	-71.68
CCC1(C)CC1[NH2+]C1CC(C(=O)[O-])(C2=CC=CC(Br)=C2)C1	REAL300018426985	0	43	0.0	-37.74	346.47	10.90	-26.84
CCC1(C)CC1[NH2+]CC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300018426986	0	36	0.0	-64.39	310.03	9.19	-55.20
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH2+][C@@H]2COC[C@@H]2N2C=CC=N2)O1	REAL300018426987	0	45	0.0	-60.71	364.43	8.98	-51.73
O=C([O-])C1=CC=CC=C1C1=CC=C(CN[C@@H]2COC[C@@H]2N2C=CC=N2)O1	REAL300018426987	1	44	-1.0	-58.02	365.02	7.84	-50.18
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+][C@@H]3COC[C@@H]3N3C=CC=N3)O2)C=C1	REAL300018426988	0	45	0.0	-79.28	370.16	8.27	-71.01
O=C([O-])C1=CC=C(C2=CC=C(CN[C@@H]3COC[C@@H]3N3C=CC=N3)O2)C=C1	REAL300018426988	1	44	-1.0	-51.76	368.92	7.16	-44.60
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+][C@@H]3COC[C@@H]3N3C=CC=N3)O2)C=C1	REAL300018426989	0	45	0.0	-79.28	370.16	8.27	-71.01
O=C([O-])C1=CC=C(C2=CC=C(CN[C@@H]3COC[C@@H]3N3C=CC=N3)O2)C=C1	REAL300018426989	1	44	-1.0	-51.76	368.92	7.16	-44.60
CC1=CC(C[NH2+][C@@H]2COC[C@@H]2N2C=CC=N2)=CC(C)=C1OCC(=O)[O-]	REAL300018426990	0	48	0.0	-79.12	383.21	8.10	-71.02
O=C([O-])CCC[NH+]1CCC(N[C@@H]2COC[C@@H]2N2C=CC=N2)CC1	REAL300018426991	0	49	0.0	-57.16	364.63	6.17	-50.99
O=C([O-])CCC[NH+]1CCC([NH2+][C@@H]2COC[C@@H]2N2C=CC=N2)CC1	REAL300018426991	1	50	1.0	-111.29	367.87	7.09	-104.20
O=C([O-])CCCN1CCC([NH2+][C@@H]2COC[C@@H]2N2C=CC=N2)CC1	REAL300018426991	1	49	0.0	-66.47	362.10	4.87	-61.60
O=C([O-])COC1=CC=C(C[NH2+][C@@H]2COC[C@@H]2N2C=CC=N2)C=C1	REAL300018426992	0	42	0.0	-75.52	341.38	6.71	-68.81
O=C([O-])COC1=CC=C(C[NH2+][C@@H]2COC[C@@H]2N2C=CC=N2)C=C1	REAL300018426993	0	42	0.0	-75.52	341.38	6.71	-68.81
CC(OC1=CC=C(C[NH2+][C@@H]2COC[C@@H]2N2C=CC=N2)C=C1)C(=O)[O-]	REAL300018426994	0	45	0.0	-75.83	359.17	7.23	-68.60
O=C([O-])C=CC1=CC=C(CN[C@@H]2COC[C@@H]2N2C=CC=N2)O1	REAL300018426995	0	38	-1.0	-54.19	324.72	3.53	-50.66
O=C([O-])C=CC1=CC=C(C[NH2+][C@@H]2COC[C@@H]2N2C=CC=N2)O1	REAL300018426995	1	39	0.0	-77.91	327.53	4.50	-73.41
O=C([O-])C(F)(F)C1CCCC([NH2+][C@@H]2COC[C@@H]2N2C=CC=N2)C1	REAL300018426996	0	44	0.0	-61.74	339.33	6.52	-55.22
O=C([O-])C(F)(F)C1CCC([NH2+][C@@H]2COC[C@@H]2N2C=CC=N2)C1	REAL300018426997	0	41	0.0	-61.03	321.76	6.04	-54.99
O=C([O-])C1=CC=C(C[NH2+][C@@H]2COC[C@@H]2N2C=CC=N2)C=C1Cl	REAL300018426998	0	38	0.0	-76.43	322.72	6.80	-69.63
O=C([O-])C1=CC=C(CN[C@@H]2COC[C@@H]2N2C=CC=N2)C=C1Cl	REAL300018426998	1	37	-1.0	-51.63	322.67	5.59	-46.04
O=C([O-])C1=CC=C(C[NH2+][C@@H]2COC[C@@H]2N2C=CC=N2)C=C1Br	REAL300018426999	0	38	0.0	-75.13	326.46	6.90	-68.23
CCC1=C(C(=O)[O-])C=C(CN[C@@H]2COC[C@@H]2N2C=CC=N2)O1	REAL300018427000	0	40	-1.0	-53.23	331.52	5.05	-48.18
CCC1=C(C(=O)[O-])C=C(C[NH2+][C@@H]2COC[C@@H]2N2C=CC=N2)O1	REAL300018427000	1	41	0.0	-68.38	333.14	6.14	-62.24
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC(Cl)=CC=C1[N+](=O)[O-]	REAL300018429216	0	34	0.0	-33.19	312.23	7.99	-25.20
CC1(C)CC([NH2+]C(CC2=NC=CS2)C(=O)[O-])CC(C)(C)C1	REAL300018429217	0	47	0.0	-29.45	349.26	7.99	-21.46
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCC2=CC(Br)=CC=C2C1	REAL300018429218	0	39	0.0	-32.98	338.91	8.89	-24.09
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429219	0	45	0.0	-30.73	368.33	8.89	-21.84
COC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(Cl)=C1OC	REAL300018429220	0	40	0.0	-24.40	356.69	6.67	-17.73
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(C2=CC=CS2)C=C1	REAL300018429221	0	39	0.0	-30.45	348.25	9.38	-21.07
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=CC=CC=C2S1	REAL300018429222	0	35	0.0	-27.40	318.27	8.29	-19.11
CC(C)OC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429223	0	42	0.0	-28.65	348.84	7.56	-21.09
CCCCCCCOC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429224	0	54	0.0	-29.25	438.41	10.86	-18.39
CC(C[NH2+]C(CC1=NC=CS1)C(=O)[O-])CC1=CC=C(C(C)(C)C)C=C1	REAL300018429225	0	53	0.0	-29.12	412.54	11.08	-18.04
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=C2NC=CC2=CC=C1	REAL300018429226	0	36	0.0	-27.50	312.24	6.76	-20.74
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CSC([N+](=O)[O-])=C1	REAL300018429227	0	31	0.0	-33.26	300.93	6.56	-26.70
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC=C1N1CCOCC1	REAL300018429228	0	45	0.0	-23.19	363.46	6.31	-16.88
CC(C)CC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429229	0	44	0.0	-27.58	360.70	9.40	-18.18
CC1=CC=C(C2=CC=CC(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])=C2)C=C1	REAL300018429230	0	45	0.0	-29.15	376.50	10.84	-18.31
COC1=CC=C(Br)C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429231	0	36	0.0	-23.47	321.08	6.62	-16.85
COC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300018429232	0	38	0.0	-34.61	335.09	7.45	-27.16
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC(Cl)=CC(Cl)=C1	REAL300018429233	0	32	0.0	-29.16	314.34	7.77	-21.39
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429234	0	45	0.0	-30.17	375.62	10.80	-19.37
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC(OC(F)F)=C1	REAL300018429235	0	36	0.0	-31.57	318.82	6.30	-25.27
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CNN=C1C1=CC=C(C(F)(F)F)C=C1	REAL300018429236	0	42	0.0	-26.21	377.16	7.76	-18.45
CCOC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1OCC	REAL300018429237	0	46	0.0	-30.66	382.02	7.75	-22.91
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300018429238	0	35	0.0	-34.30	332.78	8.17	-26.13
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(F)C=C1Br	REAL300018429239	0	32	0.0	-22.02	304.76	7.52	-14.50
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C2OC(F)(F)OC2=C1	REAL300018429240	0	35	0.0	-34.60	319.17	5.82	-28.78
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=NC2=CC=CC=C12	REAL300018429241	0	37	0.0	-26.28	316.36	7.08	-19.20
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC(OC(F)(F)F)=C1	REAL300018429242	0	36	0.0	-31.40	326.88	6.55	-24.85
CS(=O)(=O)C1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429243	0	38	0.0	-36.86	341.58	4.28	-32.58
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429244	0	46	0.0	-30.30	389.10	9.82	-20.48
CC(CCOCC1=CC=CC=C1)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429245	0	45	0.0	-30.26	371.75	8.16	-22.10
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CC(C2=CC=C(Cl)C=C2)C1	REAL300018429246	0	39	0.0	-31.95	324.16	8.25	-23.70
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1	REAL300018429247	0	42	0.0	-30.73	371.82	10.69	-20.04
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1	REAL300018429248	0	42	0.0	-30.29	370.51	10.64	-19.65
O=C([O-])C(CC1=NC=CS1)NCC1=CC=C(C2=CC=CC(C(F)(F)F)=C2)O1	REAL300018429249	0	41	-1.0	-46.42	382.16	8.54	-37.88
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(C2=CC=CC(C(F)(F)F)=C2)O1	REAL300018429249	1	42	0.0	-31.58	379.20	9.72	-21.86
COC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C2=CC=CC=C12	REAL300018429250	0	42	0.0	-24.78	349.24	8.32	-16.46
CN1C2=CC=CC=C2N=C1CNC(CC1=NC=CS1)C(=O)[O-]	REAL300018429251	0	37	-1.0	-45.34	328.14	5.96	-39.38
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C2OCCC2=C1	REAL300018429252	0	37	0.0	-30.24	316.78	6.60	-23.64
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CSC(Br)=C1	REAL300018429253	0	29	0.0	-30.30	292.54	6.44	-23.86
COC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1OCC1=CC=CN=C1	REAL300018429254	0	49	0.0	-34.70	416.23	8.14	-26.56
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC=C1OCC1=CC=NC=C1	REAL300018429255	0	45	0.0	-33.45	384.29	8.30	-25.15
COC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C(C2=CC=CC=C2)C=C1OC	REAL300018429256	0	50	0.0	-29.20	412.59	9.74	-19.46
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC=C1OCC1=CC=CN=C1	REAL300018429257	0	45	0.0	-27.42	386.79	8.47	-18.95
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(N2CCCC2)N=C1	REAL300018429258	0	43	0.0	-28.67	355.99	6.82	-21.85
CS(=O)(=O)NC1=CC=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429259	0	40	0.0	-36.13	353.15	3.43	-32.70
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=C2C=CNC2=CC=C1	REAL300018429260	0	36	0.0	-29.26	311.91	6.77	-22.49
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C2C=CNC2=C1	REAL300018429261	0	36	0.0	-30.10	312.25	6.77	-23.33
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC2=C1OC(F)(F)O2	REAL300018429262	0	35	0.0	-36.70	320.45	5.85	-30.85
CC1(C)CCC2=CC(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])=CC=C2O1	REAL300018429263	0	46	0.0	-30.16	371.52	8.58	-21.58
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429264	0	47	0.0	-28.15	353.66	9.50	-18.65
CN(C)C1=CC=CC=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429265	0	40	0.0	-21.45	331.05	6.86	-14.59
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1	REAL300018429266	0	41	0.0	-33.02	348.79	8.36	-24.66
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1	REAL300018429267	0	41	0.0	-32.19	348.98	8.37	-23.82
C[NH+]1CCN(C2=CC=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])C=C2)CC1	REAL300018429268	0	50	1.0	-68.03	391.68	7.80	-60.23
CN1CCN(C2=CC=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])C=C2)CC1	REAL300018429268	1	49	0.0	-29.31	390.10	5.46	-23.85
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429269	0	48	0.0	-27.85	382.96	4.23	-23.62
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1	REAL300018429270	0	41	0.0	-33.09	362.22	5.25	-27.84
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCN(C2=CN=CC=N2)CC1	REAL300018429271	0	42	0.0	-34.73	339.89	4.57	-30.16
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1	REAL300018429272	0	47	0.0	-29.51	388.68	7.82	-21.69
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCN(CC2=CC=CC=C2Cl)CC1	REAL300018429273	0	47	0.0	-28.94	388.28	7.86	-21.08
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCN(CC2=CC=CC=N2)CC1	REAL300018429274	0	46	0.0	-33.21	363.69	5.37	-27.84
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1	REAL300018429275	0	39	0.0	-33.93	344.80	7.99	-25.94
CC1=NN(C2=CC=C(Cl)C=C2)C(C)=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429276	0	45	0.0	-27.93	392.59	9.31	-18.62
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1	REAL300018429277	0	39	0.0	-33.39	355.12	8.45	-24.94
CC1=NN(C2=CC=C(F)C=C2F)C(C)=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429278	0	45	0.0	-34.98	389.73	9.03	-25.95
CC(C)(C)N1C=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=N1	REAL300018429279	0	41	0.0	-25.73	343.56	6.68	-19.05
CC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CC(C)=C1OCC1=CC=CC=N1	REAL300018429280	0	51	0.0	-31.03	427.69	9.91	-21.12
C[NH+]1CCN(C2=CC=CC(Cl)=C2C[NH2+]C(CC2=NC=CS2)C(=O)[O-])CC1	REAL300018429281	0	50	1.0	-54.96	408.07	8.90	-46.06
CN1CCN(C2=CC=CC(Cl)=C2C[NH2+]C(CC2=NC=CS2)C(=O)[O-])CC1	REAL300018429281	1	49	0.0	-26.18	406.60	6.57	-19.61
CN(C1=CC=CC=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-])C1CC[NH+](C)CC1	REAL300018429282	0	56	1.0	-51.40	429.11	9.71	-41.69
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(OCC(F)(F)F)C=C1	REAL300018429283	0	39	0.0	-32.69	350.49	7.40	-25.29
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300018429284	0	52	1.0	-65.89	412.67	9.73	-56.16
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC(Cl)=CC=C1OC(F)F	REAL300018429285	0	36	0.0	-26.26	336.70	7.05	-19.21
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1	REAL300018429286	0	39	0.0	-29.49	366.65	10.19	-19.30
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CNN=C1C1=CC=C2OCOC2=C1	REAL300018429287	0	42	0.0	-28.42	364.49	5.42	-23.00
COC1=CC=CC(C2=NNC=C2C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429288	0	43	0.0	-27.18	367.68	6.06	-21.12
COC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CC=C1OCC(F)(F)F	REAL300018429289	0	43	0.0	-33.17	379.74	7.29	-25.88
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CN=C(N2CCCC2)N=C1	REAL300018429290	0	42	0.0	-28.08	348.94	6.71	-21.37
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1	REAL300018429291	0	45	0.0	-33.25	385.70	8.23	-25.02
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1	REAL300018429292	0	45	0.0	-32.03	383.60	8.30	-23.73
C[NH+](C)CCOC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429293	0	48	1.0	-66.00	389.11	8.44	-57.56
CC(C)C1=NN(C)C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429294	0	41	0.0	-30.84	342.80	6.29	-24.55
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC(Br)=C2OCCOC2=C1	REAL300018429295	0	38	0.0	-31.22	345.73	6.58	-24.64
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(N2C=CC(C(F)(F)F)=N2)C=C1	REAL300018429296	0	42	0.0	-33.27	379.09	8.88	-24.39
COCCOC1=CC=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429297	0	43	0.0	-32.90	364.55	6.21	-26.69
COC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1Cl	REAL300018429298	0	36	0.0	-33.01	326.41	6.61	-26.40
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=CC(Br)=CC=C2OC1	REAL300018429299	0	38	0.0	-29.88	346.89	7.83	-22.05
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=CC(Cl)=CC(Cl)=C2OC1	REAL300018429300	0	38	0.0	-30.27	359.78	8.31	-21.96
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CSC(C2=CC=CC=N2)=N1	REAL300018429301	0	37	0.0	-34.60	340.17	5.75	-28.85
O=C([O-])C(CC1=NC=CS1)NCC1=CSC(C2=CC=CC=N2)=N1	REAL300018429301	1	36	-1.0	-63.75	339.99	4.81	-58.94
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300018429302	0	40	0.0	-23.08	344.20	6.54	-16.54
CC(C)N1C2=CC=CC=C2N=C1CNC(CC1=NC=CS1)C(=O)[O-]	REAL300018429303	0	43	-1.0	-52.92	363.12	7.18	-45.74
COC1=NC=C(Br)C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429304	0	35	0.0	-23.64	329.13	4.28	-19.36
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(Br)C=N1	REAL300018429305	0	31	0.0	-26.19	297.17	5.52	-20.67
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CN=C(N2CCOCC2)S1	REAL300018429306	0	41	0.0	-26.66	353.60	4.14	-22.52
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC2=NC=CC=C12	REAL300018429307	0	37	0.0	-27.53	318.18	7.16	-20.37
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC(OCC(F)(F)F)=C1	REAL300018429308	0	39	0.0	-33.91	351.81	7.45	-26.46
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC2=C1OCCO2	REAL300018429309	0	38	0.0	-23.87	322.84	6.04	-17.83
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC2=C1OCCCO2	REAL300018429310	0	41	0.0	-30.88	342.49	6.75	-24.13
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CC(C2=CC=CC(Cl)=C2)C1	REAL300018429311	0	39	0.0	-28.46	341.97	9.20	-19.26
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CC(C2=CC=CC(Br)=C2)C1	REAL300018429312	0	39	0.0	-28.49	346.53	9.31	-19.18
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CC(C2=CC=CC=C2Cl)C1	REAL300018429313	0	39	0.0	-27.05	334.67	8.89	-18.16
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1	REAL300018429314	0	40	0.0	-32.07	348.73	8.00	-24.07
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CN=C(N2CCOCC2)N=C1	REAL300018429315	0	43	0.0	-32.96	359.03	5.13	-27.83
CCCN1C2=CC=CC=C2N=C1CNC(CC1=NC=CS1)C(=O)[O-]	REAL300018429316	0	43	-1.0	-55.84	367.37	7.32	-48.52
CCCOC1=CC=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429317	0	42	0.0	-30.24	352.42	7.74	-22.50
C#CCCOC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429318	0	41	0.0	-30.04	358.20	8.26	-21.78
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC(C2=CC=CC=C2)=CS1	REAL300018429319	0	39	0.0	-28.43	346.93	9.34	-19.09
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(F)C(C2=CC=CS2)=C1	REAL300018429320	0	39	0.0	-29.68	357.59	9.53	-20.15
CC1=C2C=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])C=NC2=NN1	REAL300018429321	0	37	0.0	-36.23	323.95	5.27	-30.96
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC(OC2CCCC2)=C1	REAL300018429322	0	46	0.0	-30.89	374.98	8.95	-21.94
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC=C1N1C=NC=N1	REAL300018429323	0	38	0.0	-25.72	326.37	10.00	-15.72
CN1C=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C2=CC=CN=C2)=N1	REAL300018429324	0	41	0.0	-29.88	355.21	6.12	-23.76
CN1C=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C2=CC=NC=C2)=N1	REAL300018429325	0	41	0.0	-28.70	355.11	6.17	-22.53
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CN=C2C=CC=CN12	REAL300018429326	0	35	0.0	-26.43	306.76	7.26	-19.17
CN(C)C1=NC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])S1	REAL300018429327	0	36	0.0	-27.14	322.95	5.95	-21.19
CC(C)OC1=CC=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429328	0	42	0.0	-30.44	348.85	7.56	-22.88
CN1C=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C2=CC3=CC=CC=C3O2)=N1	REAL300018429329	0	45	0.0	-26.06	383.33	8.68	-17.38
CC1=CC=C(C2=NC(CNC(CC3=NC=CS3)C(=O)[O-])=CS2)C=C1	REAL300018429330	0	40	-1.0	-51.09	366.13	7.11	-43.98
CC(C)C1=NC(CNC(CC2=NC=CS2)C(=O)[O-])=CS1	REAL300018429331	0	36	-1.0	-54.40	327.48	4.91	-49.49
O=C([O-])C(CC1=NC=CS1)NCC1=CSC(C2CC2)=N1	REAL300018429332	0	34	-1.0	-50.93	319.48	4.82	-46.11
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC(OCC2=CC=CC=C2F)=C1	REAL300018429333	0	46	0.0	-30.83	394.55	10.16	-20.67
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CSC(COC2=CC=CC=C2)=N1	REAL300018429334	0	42	0.0	-32.02	378.51	7.21	-24.81
O=C([O-])C(CC1=NC=CS1)NCC1=CSC(COC2=CC=CC=C2)=N1	REAL300018429334	1	41	-1.0	-47.32	379.31	5.95	-41.37
CC(CCC1=CC=CC(F)=C1)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429335	0	41	0.0	-30.91	344.13	8.94	-21.97
CC1=CC=CC(CCC(C)[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429336	0	44	0.0	-29.96	357.83	9.50	-20.46
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429337	0	44	0.0	-31.00	376.78	9.89	-21.11
CC1=CC=C(CCC(C)[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429338	0	44	0.0	-29.64	354.05	9.47	-20.17
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCN(CC2=C(F)C=CC=C2Cl)CC1	REAL300018429339	0	47	0.0	-32.23	385.71	7.57	-24.66
CC(C1=CC=CC=C1)N1CCC([NH2+]C(CC2=NC=CS2)C(=O)[O-])C1	REAL300018429340	0	47	0.0	-31.05	369.50	7.33	-23.72
CN1C=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C2=CC=C([N+](=O)[O-])C=C2)=N1	REAL300018429341	0	44	0.0	-31.79	383.57	8.53	-23.26
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CC[NH+](CC2CC2)CC1	REAL300018429342	0	45	1.0	-67.34	350.05	8.34	-59.00
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCN(CC2CC2)CC1	REAL300018429342	1	44	0.0	-29.13	342.76	5.65	-23.48
CC1=CC=C(OCC2=NC(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])=CS2)C=C1	REAL300018429343	0	45	0.0	-30.84	397.75	7.80	-23.04
CC1=CC=C(OCC2=NC(CNC(CC3=NC=CS3)C(=O)[O-])=CS2)C=C1	REAL300018429343	1	44	-1.0	-58.53	399.09	6.85	-51.68
CC(C)=CCOC1=CC=C(CCC(C)[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429344	0	55	0.0	-32.25	435.87	11.01	-21.24
CC(C)(C)C1=NC(CNC(CC2=NC=CS2)C(=O)[O-])=CS1	REAL300018429345	0	39	-1.0	-50.14	346.34	5.24	-44.90
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CSC(C2=CSC=C2)=N1	REAL300018429346	0	35	0.0	-29.67	337.95	6.63	-23.04
O=C([O-])C(CC1=NC=CS1)NCC1=CSC(C2=CSC=C2)=N1	REAL300018429346	1	34	-1.0	-50.97	338.91	5.32	-45.65
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(C2=CC=CC(F)=C2)S1	REAL300018429347	0	39	0.0	-30.45	356.33	9.75	-20.70
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCN(C2=CC=C(F)C=C2F)CC1	REAL300018429348	0	44	0.0	-34.15	357.83	7.13	-27.02
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=NC=CN=C2C=C1	REAL300018429349	0	36	0.0	-34.89	316.93	5.16	-29.73
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC=C1OC1CCCC1	REAL300018429350	0	46	0.0	-22.94	375.77	9.18	-13.76
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CN2C=C(Cl)C=CC2=N1	REAL300018429351	0	35	0.0	-31.97	325.77	7.92	-24.05
CC(C)(C)C1=NC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])S1	REAL300018429352	0	40	0.0	-25.97	348.92	6.69	-19.28
CC(C)C[NH+]1CCC([NH2+]C(CC2=NC=CS2)C(=O)[O-])CC1	REAL300018429353	0	47	1.0	-68.35	350.09	7.91	-60.44
CC(C)CN1CCC([NH2+]C(CC2=NC=CS2)C(=O)[O-])CC1	REAL300018429353	1	46	0.0	-25.20	355.19	6.23	-18.97
COC1=CC=C(OCC2=CC=CC=N2)C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429354	0	49	0.0	-26.78	414.21	7.82	-18.96
CC1=CC=C(C2=CC=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])S2)C=C1	REAL300018429355	0	42	0.0	-26.80	369.16	10.28	-16.52
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC([N+](=O)[O-])=CC=C1OC(F)F	REAL300018429356	0	38	0.0	-30.91	345.66	7.02	-23.89
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429357	0	36	0.0	-23.22	344.37	7.34	-15.88
C#CCOC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429358	0	38	0.0	-32.36	338.02	7.53	-24.83
CCC(CCC1=CC=C(Br)C=C1)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429359	0	44	0.0	-31.06	357.09	9.55	-21.51
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(OC2=CC(F)=CC(F)=C2)C=C1	REAL300018429360	0	43	0.0	-29.92	382.40	9.75	-20.17
CCOC1=C(OC)C=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1OC	REAL300018429361	0	47	0.0	-32.84	394.64	6.81	-26.03
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCN(CC2=CC=NC=C2)CC1	REAL300018429362	0	46	0.0	-31.22	367.80	5.56	-25.66
CC(C)(C)[NH+]1CCC([NH2+]C(CC2=NC=CS2)C(=O)[O-])CC1	REAL300018429363	0	47	1.0	-64.31	340.43	7.25	-57.06
CC(C)(C)N1CCC([NH2+]C(CC2=NC=CS2)C(=O)[O-])CC1	REAL300018429363	1	46	0.0	-29.17	343.87	5.27	-23.90
COCCCOC1=CC=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429364	0	46	0.0	-32.95	387.41	6.85	-26.10
COC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CC=C1SC	REAL300018429365	0	40	0.0	-32.00	349.80	7.10	-24.90
CCC(C)OC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CC=C1OC	REAL300018429366	0	49	0.0	-30.33	398.84	8.25	-22.08
C=C(C)COC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CC=C1OC	REAL300018429367	0	47	0.0	-31.71	393.77	8.23	-23.48
COC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1OCCC(C)C	REAL300018429368	0	52	0.0	-30.92	422.05	8.98	-21.94
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCN(CCN2CCOCC2)CC1	REAL300018429369	0	53	0.0	-31.59	397.54	2.75	-28.84
CCOCC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CC=C1OC	REAL300018429370	0	46	0.0	-27.51	383.15	6.92	-20.59
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC(C2=CC=CC=C2)=NN1	REAL300018429371	0	39	0.0	-29.65	341.47	6.83	-22.82
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429372	0	41	0.0	-30.97	360.28	7.86	-23.11
CC1=NN(C)C(OCC(F)(F)F)=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429373	0	42	0.0	-31.72	378.29	5.27	-26.45
CCCC(CC1=CC=CC=C1)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429374	0	44	0.0	-32.22	355.12	9.48	-22.74
O=C([O-])C(CC1=NC=CS1)NCC1=CN(C2=CC=CC=C2)N=N1	REAL300018429375	0	37	-1.0	-55.26	335.93	5.43	-49.83
O=C([O-])C(CC1=NC=CS1)NCC1=NC(C2=CC=CC=C2)=CS1	REAL300018429376	0	37	-1.0	-45.45	344.83	6.36	-39.09
CCN1N=C(C)C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1C	REAL300018429377	0	41	0.0	-30.56	342.45	6.33	-24.23
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429378	0	44	0.0	-33.37	371.38	9.80	-23.57
C=CCOC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1Cl	REAL300018429379	0	40	0.0	-33.04	361.17	8.12	-24.92
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CN=C(C2=CC=CC=C2)S1	REAL300018429380	0	38	0.0	-27.66	347.10	7.93	-19.73
COCCC(CC1=CC=CC(F)=C1)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429381	0	45	0.0	-29.93	346.45	7.21	-22.72
CC(C)CCC1CCCC1[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429382	0	47	0.0	-28.14	358.54	9.34	-18.80
COC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C2OC(C)CC2=C1	REAL300018429383	0	44	0.0	-30.76	367.31	6.62	-24.14
CN1N=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C2=CC=CC=C21	REAL300018429384	0	38	0.0	-23.83	329.86	6.75	-17.08
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=C2C=CC=CC2=NN1	REAL300018429385	0	35	0.0	-30.34	306.45	5.33	-25.01
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=NNC2=CC=CC=C21	REAL300018429385	1	35	0.0	-28.74	309.16	5.54	-23.20
CN(C)C1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1F	REAL300018429386	0	40	0.0	-32.81	341.79	6.30	-26.51
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=NC=CN1CC(F)(F)F	REAL300018429387	0	35	0.0	-32.43	317.13	6.32	-26.11
O=C([O-])C(CC1=NC=CS1)NCC1=NC=CN1CC(F)(F)F	REAL300018429387	1	34	-1.0	-50.98	318.93	5.09	-45.89
CC1CCCCC1[NH+]1CCC([NH2+]C(CC2=NC=CS2)C(=O)[O-])CC1	REAL300018429388	0	54	1.0	-62.40	381.58	9.53	-52.87
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429389	0	47	0.0	-35.41	388.74	10.49	-24.92
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CSC(C2=CC=C3OCOC3=C2)=N1	REAL300018429390	0	41	0.0	-30.26	370.81	6.29	-23.97
O=C([O-])C(CC1=NC=CS1)NCC1=CSC(C2=CC=C3OCOC3=C2)=N1	REAL300018429390	1	40	-1.0	-49.66	372.62	5.06	-44.60
CC1(C)CC2=CC(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])=CC=C2O1	REAL300018429391	0	43	0.0	-30.82	358.30	8.00	-22.82
O=C([O-])C(CC1=NC=CS1)NCC1=COC(C2=CC=CC=C2)=N1	REAL300018429392	0	37	-1.0	-53.20	339.69	4.02	-49.18
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CSC(C2=CC=CS2)=N1	REAL300018429393	0	35	0.0	-29.93	336.39	6.65	-23.28
O=C([O-])C(CC1=NC=CS1)NCC1=CSC(C2=CC=CS2)=N1	REAL300018429393	1	34	-1.0	-47.27	339.50	5.42	-41.85
CC1=CC=CC(C2=NNC=C2C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429394	0	42	0.0	-24.49	357.44	7.35	-17.14
COC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018429395	0	39	0.0	-30.37	347.79	7.01	-23.36
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(Br)C=C1Cl	REAL300018429396	0	32	0.0	-22.02	316.08	7.96	-14.06
CC(CSC(C)(C)C)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429397	0	41	0.0	-22.01	333.03	7.57	-14.44
CN(C)C1=NC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])N1C	REAL300018429398	0	40	0.0	-25.97	340.68	5.99	-19.98
O=C([O-])C(CC1=NC=CS1)NCC1=NC(C2=CC=CC=C2)=CN1	REAL300018429399	0	38	-1.0	-59.93	340.17	6.18	-53.75
CC(C)COC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429400	0	45	0.0	-29.26	372.52	8.44	-20.82
COCCOC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429401	0	43	0.0	-31.99	364.54	6.21	-25.78
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429402	0	41	0.0	-35.58	364.45	9.62	-25.96
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1	REAL300018429403	0	36	0.0	-32.40	336.17	6.88	-25.52
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CSC(C2=CC=CC([N+](=O)[O-])=C2)=N1	REAL300018429404	0	40	0.0	-31.89	375.11	8.36	-23.53
O=C([O-])C(CC1=NC=CS1)NCC1=CSC(C2=CC=CC([N+](=O)[O-])=C2)=N1	REAL300018429404	1	39	-1.0	-51.69	372.93	7.09	-44.60
CC1=CC(N(C)C)=CC=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429405	0	43	0.0	-24.02	346.24	7.83	-16.19
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C2CCCC2=C1	REAL300018429406	0	39	0.0	-27.61	325.10	8.62	-18.99
CC1=CC=CC=C1CC(C)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429407	0	41	0.0	-31.43	323.60	7.95	-23.48
CC1=CC=CC(CC(C)[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429408	0	41	0.0	-32.20	337.01	8.75	-23.45
COC1=CC2=C(C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-])OCO2	REAL300018429409	0	39	0.0	-25.67	334.08	4.84	-20.83
COC1=CC(Cl)=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1OC	REAL300018429410	0	40	0.0	-27.91	351.47	6.55	-21.36
CC(C)COC1=CC=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429411	0	45	0.0	-30.14	372.52	8.44	-21.70
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(OCCN2CCOCC2)C=C1	REAL300018429412	0	52	0.0	-32.31	420.91	5.61	-26.70
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(F)C2=CC=CC=C12	REAL300018429413	0	38	0.0	-24.95	326.44	9.00	-15.95
C=CCOC1=C(Cl)C=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1OC	REAL300018429414	0	44	0.0	-30.67	393.03	8.08	-22.59
COC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1CN1C=CC=N1	REAL300018429415	0	46	0.0	-34.91	393.10	7.74	-27.17
CC(C)COC1=CC=CC=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429416	0	45	0.0	-22.91	373.65	8.68	-14.23
CC1(C)CC2=CC=CC(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])=C2O1	REAL300018429417	0	43	0.0	-22.31	357.16	8.05	-14.26
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=C(Cl)C=NC=C1Cl	REAL300018429418	0	31	0.0	-25.15	304.35	5.81	-19.34
O=C([O-])C(CC1=NC=CS1)NCC1=C(Cl)C=NC=C1Cl	REAL300018429418	1	30	-1.0	-46.23	303.09	4.74	-41.49
O=C([O-])C(CC1=NC=CS1)NCC1=NC2=C(CCCC2)S1	REAL300018429419	0	37	-1.0	-45.35	330.25	5.34	-40.01
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=NC=C1Br	REAL300018429420	0	31	0.0	-26.93	290.51	5.67	-21.26
CC(C)(C[NH2+]C(CC1=NC=CS1)C(=O)[O-])N1CCOCC1	REAL300018429421	0	44	0.0	-24.60	334.61	3.70	-20.90
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC(F)=CC(Br)=C1	REAL300018429422	0	32	0.0	-29.05	307.27	7.40	-21.65
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429423	0	38	0.0	-27.04	318.58	8.57	-18.47
CN1C=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300018429424	0	42	0.0	-24.80	359.27	8.00	-16.80
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC(N2C=CC=N2)=C1	REAL300018429425	0	39	0.0	-30.16	339.30	7.95	-22.21
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(C(F)(F)F)C=C1[N+](=O)[O-]	REAL300018429426	0	37	0.0	-23.04	338.45	8.39	-14.65
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=CC=NC=C2C=C1	REAL300018429427	0	37	0.0	-32.63	321.89	7.23	-25.40
CC1=C(Br)SC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429428	0	32	0.0	-26.17	311.42	7.27	-18.90
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC2=NNC=C21	REAL300018429429	0	35	0.0	-30.70	308.19	5.61	-25.09
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC2=CNN=C21	REAL300018429430	0	35	0.0	-35.29	307.16	5.44	-29.85
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=CC(Br)=CC=C2O1	REAL300018429431	0	35	0.0	-27.53	328.73	7.85	-19.68
CS(=O)(=O)N1CCC([NH2+]C(CC2=NC=CS2)C(=O)[O-])CC1	REAL300018429432	0	40	0.0	-33.82	332.72	2.56	-31.26
COC1=CC(F)=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429433	0	36	0.0	-30.09	316.80	6.12	-23.97
CC(C)(C)C1=NC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=N1	REAL300018429434	0	42	0.0	-30.83	352.51	6.71	-24.12
COC1=CC=CC=C1N1CCC([NH2+]C(CC2=NC=CS2)C(=O)[O-])CC1	REAL300018429435	0	48	0.0	-30.89	376.71	6.65	-24.24
CC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(Cl)=C1	REAL300018429436	0	35	0.0	-27.94	311.45	7.76	-20.18
COC1=CC=C(OC(F)F)C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429437	0	40	0.0	-28.54	346.92	5.63	-22.91
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=C(Cl)C=CC=C1OC(F)F	REAL300018429438	0	36	0.0	-23.51	334.03	6.95	-16.56
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1	REAL300018429439	0	34	0.0	-37.84	321.56	7.80	-30.04
O=C([O-])C(CC1=NC=CS1)[NH2+]CCC1=CC=CC(Cl)=C1	REAL300018429440	0	35	0.0	-33.23	319.12	8.04	-25.19
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC(OCCCC2=CC=CC=C2)=C1	REAL300018429441	0	52	0.0	-32.68	435.15	11.59	-21.09
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCCC1C1=CC=CC=C1	REAL300018429442	0	42	0.0	-26.57	330.32	9.37	-17.20
CC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CC=C1OC1=CC=CN=C1	REAL300018429443	0	45	0.0	-32.25	382.72	8.42	-23.83
CC(CC1=CC=C(F)C=C1Br)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429444	0	38	0.0	-26.80	320.53	8.69	-18.11
CC1=CC=C(C2=NC=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])S2)C=C1	REAL300018429445	0	41	0.0	-29.14	367.31	8.46	-20.68
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC(Cl)=CC2=CC=CN=C21	REAL300018429446	0	37	0.0	-24.80	338.54	7.94	-16.86
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=C(Cl)C=CC2=CC=CN=C21	REAL300018429447	0	37	0.0	-24.08	332.63	7.73	-16.35
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(F)C2=CC=CN=C12	REAL300018429448	0	37	0.0	-23.18	325.40	7.39	-15.79
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC(F)=CC2=CC=CN=C21	REAL300018429449	0	37	0.0	-24.13	326.08	7.42	-16.71
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(Cl)C2=CC=CN=C12	REAL300018429450	0	37	0.0	-22.76	334.25	7.77	-14.99
CS(=O)C1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429451	0	37	0.0	-42.11	331.77	5.31	-36.80
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl	REAL300018429452	0	34	0.0	-31.76	320.93	8.03	-23.73
CC(C)CCN1C=CC=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429453	0	45	0.0	-24.54	366.45	9.18	-15.36
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(C2=C(F)C=CC=C2F)O1	REAL300018429454	0	39	0.0	-31.03	354.65	8.88	-22.15
CC1=CC(F)=CC=C1C1=CC=C(CNC(CC2=NC=CS2)C(=O)[O-])O1	REAL300018429455	0	41	-1.0	-51.42	368.44	8.50	-42.92
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])O1	REAL300018429455	1	42	0.0	-28.39	367.11	9.47	-18.92
CCC1=CC=C(C2=CC=C(CNC(CC3=NC=CS3)C(=O)[O-])O2)C=C1	REAL300018429456	0	44	-1.0	-54.78	384.38	9.18	-45.60
CCC1=CC=C(C2=CC=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])O2)C=C1	REAL300018429456	1	45	0.0	-29.45	385.20	10.23	-19.22
COC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(OC(F)F)=C1	REAL300018429457	0	40	0.0	-31.73	346.93	5.65	-26.08
CCN1C=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300018429458	0	45	0.0	-25.40	382.95	8.93	-16.47
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C2CCCCC2=C1	REAL300018429459	0	42	0.0	-28.28	343.58	9.25	-19.03
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCC(C2CCCCC2)CC1	REAL300018429460	0	51	0.0	-22.35	369.80	10.03	-12.32
CC1=CC=C(C(C)C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429461	0	41	0.0	-31.61	338.30	8.75	-22.86
COC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1C(C)(C)C	REAL300018429462	0	48	0.0	-29.35	381.56	8.74	-20.61
CC(C)(C)OC1=CC=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429463	0	45	0.0	-31.04	361.29	7.90	-23.14
NS(=O)(=O)C1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429464	0	37	0.0	-35.97	333.79	1.67	-34.30
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCC2=CC=CC(Cl)=C2C1	REAL300018429465	0	39	0.0	-29.95	331.77	8.70	-21.25
CCOC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C)=C1	REAL300018429466	0	42	0.0	-24.26	346.09	7.67	-16.59
COC1=CC(C)=CC=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429467	0	39	0.0	-22.45	329.48	6.85	-15.60
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1CCC2=CC=CC=C2C1	REAL300018429468	0	42	0.0	-30.26	339.09	9.17	-21.09
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429469	0	34	0.0	-25.19	317.58	5.90	-19.29
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCC(C2=CC=C(F)C=C2)C1	REAL300018429470	0	42	0.0	-32.48	340.85	8.91	-23.57
COCC1=CSC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429471	0	36	0.0	-25.78	325.44	5.66	-20.12
CCCC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])S1	REAL300018429472	0	38	0.0	-24.78	335.00	8.29	-16.49
CC1=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=CC=C1[N+](=O)[O-]	REAL300018429473	0	37	0.0	-36.12	314.81	7.78	-28.34
CC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CC=C1Br	REAL300018429474	0	35	0.0	-28.79	319.06	7.90	-20.89
COC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CC=C1Cl	REAL300018429475	0	36	0.0	-30.97	326.42	6.61	-24.36
COC1=CC=CC(C)=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429476	0	39	0.0	-24.73	322.90	6.52	-18.21
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=C2OC=CC2=CC=C1	REAL300018429477	0	35	0.0	-24.63	309.43	7.22	-17.41
O=C([O-])C(CC1=NC=CS1)NCC1=NN(C2=CC=CC=C2)C=C1	REAL300018429478	0	38	-1.0	-54.70	340.63	6.72	-47.98
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CN=C(C(F)(F)F)S1	REAL300018429479	0	31	0.0	-28.65	308.14	5.31	-23.34
O=C([O-])C(CC1=NC=CS1)NCC1=NN2CCCCC2=C1	REAL300018429480	0	38	-1.0	-58.61	325.85	5.19	-53.42
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CC2=CC=C(Cl)C=C2C1	REAL300018429481	0	36	0.0	-32.31	313.79	8.15	-24.16
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=C(C=N1)OCCO2	REAL300018429482	0	37	0.0	-28.89	319.35	4.18	-24.71
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CN=C2C=CC(Cl)=CN12	REAL300018429483	0	35	0.0	-29.98	324.45	7.69	-22.29
CC1=CC=CN2C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])=CN=C12	REAL300018429484	0	38	0.0	-32.67	329.18	7.78	-24.89
CN1C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CN=C1Cl	REAL300018429485	0	32	0.0	-25.46	296.25	5.69	-19.77
CN1C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CN=C1Br	REAL300018429486	0	32	0.0	-25.36	300.55	5.72	-19.64
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300018429487	0	38	0.0	-36.55	341.39	6.80	-29.75
O=C([O-])C(CC1=NC=CS1)NCC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300018429487	1	37	-1.0	-52.51	341.05	5.49	-47.02
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC(C(F)(F)F)=NN1	REAL300018429488	0	32	0.0	-28.03	300.98	4.16	-23.87
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=C(F)C=CC=C2N1	REAL300018429489	0	36	0.0	-29.67	318.31	6.85	-22.82
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=CC=C(F)C=C2N1	REAL300018429490	0	36	0.0	-28.50	320.37	6.92	-21.58
CCOC1=CC=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=N1	REAL300018429491	0	38	0.0	-29.24	328.94	4.42	-24.82
CC1=C(Cl)C=CC=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429492	0	35	0.0	-23.94	310.93	7.95	-15.99
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=CC=NC=C2S1	REAL300018429493	0	34	0.0	-29.83	314.19	6.65	-23.18
CC1=CC=CC2=NC=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])N21	REAL300018429494	0	38	0.0	-24.74	311.72	7.51	-17.23
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429495	0	44	0.0	-34.71	363.52	7.44	-27.27
CC1=CC(Cl)=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429496	0	35	0.0	-27.18	317.70	7.88	-19.30
COCC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429497	0	39	0.0	-29.57	334.62	6.45	-23.12
COCC(CC(C)(C)C)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429498	0	44	0.0	-22.27	334.97	5.84	-16.43
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=CC=CC(F)=C2N=C1	REAL300018429499	0	37	0.0	-37.45	326.98	7.15	-30.30
CC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CC2=CC=CN=C12	REAL300018429500	0	40	0.0	-30.73	340.81	7.91	-22.82
CCCOC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1C	REAL300018429501	0	45	0.0	-28.96	373.82	8.53	-20.43
COC1=C(C)C=NC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1C	REAL300018429502	0	41	0.0	-28.24	346.69	5.78	-22.46
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429503	0	42	0.0	-23.39	353.74	8.46	-14.93
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCCCC12CCCC2	REAL300018429504	0	45	0.0	-25.93	320.35	8.35	-17.58
CS(=O)(=O)C1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])S1	REAL300018429505	0	35	0.0	-34.36	333.00	3.52	-30.84
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=C2N=CC(Br)=CN2N=C1	REAL300018429506	0	34	0.0	-25.41	325.97	6.44	-18.97
CC(C)(C)C1=CC=C(C2=CC=C(CNC(CC3=NC=CS3)C(=O)[O-])O2)C=C1	REAL300018429507	0	50	-1.0	-45.55	419.38	9.81	-35.74
CC(C)(C)C1=CC=C(C2=CC=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])O2)C=C1	REAL300018429507	1	51	0.0	-29.25	418.42	11.11	-18.14
CC1CC([NH2+]C(CC2=NC=CS2)C(=O)[O-])CCN1CC1=CC=CC=C1	REAL300018429508	0	50	0.0	-29.97	389.94	7.94	-22.03
CC1CC([NH2+]C(CC2=NC=CS2)C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300018429508	1	51	1.0	-66.91	382.25	9.64	-57.27
CC1CC([NH2+]C(CC2=NC=CS2)C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300018429508	1	51	1.0	-71.23	379.99	9.57	-61.66
CCC(C)CN(C)C1=CC=C(F)C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429509	0	52	0.0	-22.74	411.45	9.77	-12.97
CCCCCN(C)C1=CC=C(F)C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429510	0	52	0.0	-22.99	423.32	9.82	-13.17
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(C(F)F)C=C1	REAL300018429511	0	35	0.0	-29.75	311.74	7.58	-22.17
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=CC(Cl)=CN=C2O1	REAL300018429512	0	34	0.0	-32.50	319.34	4.80	-27.70
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC2=C1CCC2	REAL300018429513	0	39	0.0	-23.59	324.13	8.65	-14.94
CN1C=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300018429514	0	34	0.0	-42.14	302.37	6.31	-35.83
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=NC(Cl)=CS1	REAL300018429515	0	28	0.0	-32.26	281.31	4.28	-27.98
O=C([O-])C(CC1=NC=CS1)NCC1=NC(Cl)=CS1	REAL300018429515	1	27	-1.0	-47.80	284.79	3.16	-44.64
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CN=C2C=CC(Br)=CN12	REAL300018429516	0	35	0.0	-29.81	329.01	7.80	-22.01
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=NC=CC2=CC=CC=C21	REAL300018429517	0	37	0.0	-28.68	319.81	7.18	-21.50
COC1=CC=CC(Cl)=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429518	0	36	0.0	-26.87	323.10	6.53	-20.34
CC1=NC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])N1C1=CC=CC=C1	REAL300018429519	0	42	0.0	-28.44	358.60	8.98	-19.46
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429520	0	50	0.0	-29.76	415.72	11.53	-18.23
CCCN1N=C(C)C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1C	REAL300018429521	0	44	0.0	-27.42	362.70	7.04	-20.38
CCN(CC)C1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1F	REAL300018429522	0	46	0.0	-31.99	380.03	7.88	-24.11
CCOC1CC([NH2+]C(CC2=NC=CS2)C(=O)[O-])C12CCCC2	REAL300018429523	0	46	0.0	-25.71	357.93	8.01	-17.70
COC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C(SC)C=C1OC	REAL300018429524	0	44	0.0	-24.73	374.23	6.97	-17.76
CN(C)C1=CC=C(N2CCC([NH2+]C(CC3=NC=CS3)C(=O)[O-])CC2)C=C1	REAL300018429525	0	52	0.0	-32.43	396.05	7.36	-25.07
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429526	0	43	0.0	-39.39	356.09	9.21	-30.18
CCCC(C[NH2+]C(CC1=NC=CS1)C(=O)[O-])C1=CC=CC=C1	REAL300018429527	0	44	0.0	-31.04	359.19	9.41	-21.63
CC1CC([NH2+]C(CC2=NC=CS2)C(=O)[O-])CC(C2=CC=CC=C2)C1	REAL300018429528	0	48	0.0	-23.30	343.07	9.92	-13.38
CC(C)OC1=CC=C(F)C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429529	0	42	0.0	-28.43	353.89	7.70	-20.73
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=NC2=CC=C(F)C=C2S1	REAL300018429530	0	34	0.0	-23.56	317.99	6.34	-17.22
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC(F)=CC=C1OC(F)F	REAL300018429531	0	36	0.0	-25.77	324.21	6.53	-19.24
COC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CC2=CC=CC=C21	REAL300018429532	0	42	0.0	-30.78	355.36	8.35	-22.43
CCOC1=CN=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429533	0	38	0.0	-30.70	327.17	5.16	-25.54
CCOC1=CC(F)=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429534	0	39	0.0	-29.16	337.33	7.01	-22.15
COC1=CC=C(C(C)C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429535	0	42	0.0	-27.62	345.41	7.41	-20.21
CN1N=C(C2CC2)C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429536	0	39	0.0	-26.61	334.40	6.57	-20.04
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCC2(CCCCC2)CC1	REAL300018429537	0	48	0.0	-29.73	347.38	8.60	-21.13
CC([NH2+]C(CC1=NC=CS1)C(=O)[O-])C(C)C1=CC=CC=C1	REAL300018429538	0	41	0.0	-31.01	331.29	8.41	-22.60
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CC2=C(C1)C1=CC=CC=C1N2	REAL300018429539	0	40	0.0	-32.37	334.04	7.80	-24.57
CC1CN(CC2=CC=CC=C2)CC1[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429540	0	47	0.0	-26.14	371.88	7.29	-18.85
COC1=CC=CC2=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])C=CC=C12	REAL300018429541	0	42	0.0	-28.77	344.83	8.09	-20.68
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=NN1CC1CC1	REAL300018429542	0	39	0.0	-26.46	335.36	6.91	-19.55
CC(CCC1=CC=CN=C1)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429543	0	40	0.0	-33.34	331.26	7.05	-26.29
CC(C)C1=CC=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429544	0	41	0.0	-27.74	339.78	8.63	-19.11
NS(=O)(=O)C1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])O1	REAL300018429545	0	34	0.0	-36.31	317.27	-0.04	-36.35
NS(=O)(=O)C1=CC=C(CNC(CC2=NC=CS2)C(=O)[O-])O1	REAL300018429545	1	33	-1.0	-57.27	317.08	-0.99	-58.26
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1	REAL300018429546	0	43	0.0	-32.82	358.09	9.75	-23.07
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCC2(CCOCC2)CC1	REAL300018429547	0	46	0.0	-26.65	339.65	6.37	-20.28
COC1=CN=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1C	REAL300018429548	0	38	0.0	-26.00	319.16	4.93	-21.07
NC1=C(Cl)C=CC=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429549	0	34	0.0	-23.27	304.84	5.43	-17.84
O=C([O-])C(CC1=NC=CS1)[NH2+]CCC1=CC=C(F)C=C1Cl	REAL300018429550	0	35	0.0	-31.91	322.56	8.01	-23.90
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=CN=CC=C2O1	REAL300018429551	0	34	0.0	-30.52	302.53	5.62	-24.90
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(C(F)(F)F)S1	REAL300018429552	0	32	0.0	-28.92	312.94	7.21	-21.71
CC1=C2C=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])NC2=CC=C1	REAL300018429553	0	39	0.0	-29.03	332.40	7.30	-21.73
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CSC(C(F)(F)F)=C1	REAL300018429554	0	32	0.0	-31.68	310.18	6.86	-24.82
CCCOC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C)=C1	REAL300018429555	0	45	0.0	-25.05	369.76	8.53	-16.52
COC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1OC1CC1	REAL300018429556	0	44	0.0	-31.39	369.34	7.58	-23.81
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCC2(CCCC2)CC1	REAL300018429557	0	45	0.0	-24.65	336.64	8.38	-16.27
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(C(F)F)N=C1	REAL300018429558	0	34	0.0	-30.94	308.98	5.80	-25.14
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCC2=CC=CC=C2CC1	REAL300018429559	0	42	0.0	-24.93	332.26	8.88	-16.05
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=NC=C(Br)S1	REAL300018429560	0	28	0.0	-22.20	286.40	4.70	-17.50
O=C([O-])C(CC1=NC=CS1)NCC1=NC=C(Br)S1	REAL300018429560	1	27	-1.0	-41.06	289.51	3.47	-37.59
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCCC2=CC=CC=C2C1	REAL300018429561	0	42	0.0	-33.07	331.14	8.74	-24.33
CN1C=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C(F)F)=N1	REAL300018429562	0	35	0.0	-34.76	313.00	5.44	-29.32
CC([NH2+]C(CC1=NC=CS1)C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018429563	0	44	0.0	-28.43	365.72	9.22	-19.21
CCC1(CC)CCC([NH2+]C(CC2=NC=CS2)C(=O)[O-])CC1	REAL300018429564	0	47	0.0	-29.28	341.56	7.98	-21.30
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC2=C1CCOC2	REAL300018429565	0	40	0.0	-24.18	326.75	6.79	-17.39
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1CC1C1=CC=C(F)C=C1	REAL300018429566	0	39	0.0	-33.00	335.14	8.90	-24.10
CC(CC1=COC2=CC=CC=C12)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429567	0	41	0.0	-37.64	344.41	8.45	-29.19
NS(=O)(=O)C1=CC=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429568	0	37	0.0	-37.91	333.80	1.66	-36.25
CC1=CC=C2C=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])NC2=C1	REAL300018429569	0	39	0.0	-26.83	335.33	7.51	-19.32
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=NC=C(C(F)(F)F)S1	REAL300018429570	0	31	0.0	-23.16	305.26	5.15	-18.01
O=C([O-])C(CC1=NC=CS1)NCC1=NC=C(C(F)(F)F)S1	REAL300018429570	1	30	-1.0	-39.46	307.37	3.90	-35.56
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC(F)=C1OC(F)F	REAL300018429571	0	36	0.0	-24.93	324.25	6.53	-18.40
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429572	0	40	0.0	-28.80	336.96	8.30	-20.50
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCCCC(C2=CC=CC=C2)C1	REAL300018429573	0	48	0.0	-26.27	368.45	10.13	-16.14
O=C([O-])C(CC1=NC=CS1)NCC1=CC2=CC=CN=C2O1	REAL300018429574	0	33	-1.0	-57.96	302.36	3.35	-54.61
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=CC=CN=C2O1	REAL300018429574	1	34	0.0	-35.36	304.72	4.38	-30.98
CC1=CC(C2=CC=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])C=C2)=CC(C)=C1	REAL300018429575	0	48	0.0	-29.64	396.58	11.45	-18.19
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCCC1C1=CC=C(Cl)C=C1	REAL300018429576	0	42	0.0	-32.43	355.56	9.51	-22.92
CC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CC=C1N1C=NC=N1	REAL300018429577	0	41	0.0	-36.02	348.51	10.17	-25.85
CC(C)(C)C1CCCC([NH2+]C(CC2=NC=CS2)C(=O)[O-])CC1	REAL300018429578	0	50	0.0	-31.21	359.87	8.56	-22.65
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=CC(F)=CC=C2O1	REAL300018429579	0	35	0.0	-28.24	313.86	7.31	-20.93
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(OCC(F)F)C=C1	REAL300018429580	0	39	0.0	-34.80	343.93	7.26	-27.54
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=C(C=C1OC(F)F)OCO2	REAL300018429581	0	39	0.0	-31.26	343.47	5.02	-26.24
COC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(Br)=C1	REAL300018429582	0	36	0.0	-21.38	325.68	6.67	-14.71
COCC1=CC=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429583	0	39	0.0	-25.37	334.98	6.55	-18.82
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429584	0	42	0.0	-27.48	377.30	9.21	-18.27
CN(C)CC1=NC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CS1	REAL300018429585	0	39	0.0	-28.36	340.96	3.31	-25.05
CN(C)CC1=NC(CNC(CC2=NC=CS2)C(=O)[O-])=CS1	REAL300018429585	1	38	-1.0	-50.08	342.43	2.33	-47.75
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(SC2=CC=CC=C2)C=C1	REAL300018429586	0	43	0.0	-30.75	381.48	10.86	-19.89
CC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C(OC(F)F)C=C1C	REAL300018429587	0	42	0.0	-24.38	356.16	7.68	-16.70
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429588	0	49	0.0	-30.08	354.14	6.75	-23.33
COC1=CC(C)=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1OC	REAL300018429589	0	43	0.0	-29.56	351.01	6.46	-23.10
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC=C1C1CC1	REAL300018429590	0	39	0.0	-22.72	322.95	8.83	-13.89
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC(Cl)=CC(Cl)=C1[N+](=O)[O-]	REAL300018429591	0	34	0.0	-22.29	341.06	8.81	-13.48
CC1=C(Br)C=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])S1	REAL300018429592	0	32	0.0	-24.93	314.66	7.41	-17.52
COC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1COC1=CC=CC=C1	REAL300018429593	0	50	0.0	-28.61	417.51	9.44	-19.17
O=C([O-])C(CC1=NC=CS1)[NH2+]CCC1=CC=C(F)C=C1F	REAL300018429594	0	35	0.0	-31.83	312.93	7.59	-24.24
CC1=CC(C)=CC(CC[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429595	0	41	0.0	-32.93	345.21	8.86	-24.07
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CNN=C1C1=CC=CC(Cl)=C1	REAL300018429596	0	39	0.0	-30.41	351.18	7.30	-23.11
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCCCC1C1=CC=CC=C1Cl	REAL300018429597	0	45	0.0	-22.17	344.00	10.17	-12.00
COC1=CC=C(CC(C)[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C)=C1OC	REAL300018429598	0	49	0.0	-34.63	382.48	7.32	-27.31
COC1=CC=C(N2C=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])C=N2)C=C1	REAL300018429599	0	43	0.0	-35.07	369.20	7.27	-27.80
CC(CCC1=CSC=C1)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429600	0	38	0.0	-29.63	326.41	7.77	-21.86
COCCC1=CC=C(OCC(C)[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429601	0	49	0.0	-32.49	397.62	7.36	-25.13
CCC(CC1=CC=C(Br)C=C1)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429602	0	41	0.0	-33.19	353.70	9.30	-23.89
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429603	0	42	0.0	-33.37	369.45	9.19	-24.18
CN(CC1=CC=CS1)C1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429604	0	47	0.0	-29.94	401.09	10.12	-19.82
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=C(F)C=NC=C1Br	REAL300018429605	0	31	0.0	-22.67	299.92	5.65	-17.02
O=C([O-])C(CC1=NC=CS1)NCC1=C(F)C=NC=C1Br	REAL300018429605	1	30	-1.0	-40.71	299.27	4.32	-36.39
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1	REAL300018429606	0	45	0.0	-32.59	372.87	10.10	-22.49
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCCC1C1=CC=C(C(F)(F)F)C=C1	REAL300018429607	0	45	0.0	-33.32	377.60	10.01	-23.31
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CNN=C1C1=CSC=C1	REAL300018429608	0	36	0.0	-27.93	327.87	5.73	-22.20
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC(C2=CC=CC=N2)=NN1	REAL300018429609	0	38	0.0	-30.38	336.10	5.06	-25.32
CN1N=CC2=CC(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])=CN=C21	REAL300018429610	0	37	0.0	-35.64	325.20	5.89	-29.75
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429611	0	41	0.0	-28.36	348.29	8.95	-19.41
CC(C)SC1=CC=CC(Cl)=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429612	0	42	0.0	-21.62	367.65	9.49	-12.13
CSC1=CC(Br)=CC=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429613	0	36	0.0	-22.59	339.08	8.44	-14.15
CN(CC1=CC=CC=C1)CC(C)(C)C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429614	0	52	0.0	-28.77	402.66	8.86	-19.91
C[N@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429614	1	53	1.0	-71.34	395.66	10.50	-60.84
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429614	1	53	1.0	-72.00	400.30	10.69	-61.31
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429615	0	44	0.0	-34.57	371.14	9.67	-24.90
COCC(CC1CCOCC1)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429616	0	46	0.0	-26.79	357.59	5.06	-21.73
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCCC1C1=CC=CC=C1Cl	REAL300018429617	0	42	0.0	-27.70	351.41	9.41	-18.29
CN1CCN(C2=NC=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])C=N2)CC1	REAL300018429618	0	47	0.0	-32.21	384.25	5.04	-27.17
C[NH+]1CCN(C2=NC=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])C=N2)CC1	REAL300018429618	1	48	1.0	-68.96	385.82	7.37	-61.59
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CC=C(C2=CC=C(Cl)C=C2)CC1	REAL300018429619	0	43	0.0	-32.22	368.41	10.20	-22.02
O=C([O-])C(CC1=NC=CS1)NCC1=C(C2CC2)N(C2=CC=CC=C2)N=N1	REAL300018429620	0	44	-1.0	-46.90	376.38	7.13	-39.77
CN1C(CNC(CC2=NC=CS2)C(=O)[O-])=NC2=CC(C(F)(F)F)=CC=C21	REAL300018429621	0	40	-1.0	-50.32	367.58	6.97	-43.35
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCCC1C1=CC=CC(C(F)(F)F)=C1	REAL300018429622	0	45	0.0	-29.90	368.00	10.24	-19.66
CC1CCC2=C(C1)SC(CNC(CC1=NC=CS1)C(=O)[O-])=N2	REAL300018429623	0	40	-1.0	-45.70	352.34	5.95	-39.75
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC=C1N1CCCCC1	REAL300018429624	0	47	0.0	-20.95	368.76	8.61	-12.34
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCC2COCCC2C1	REAL300018429625	0	43	0.0	-26.41	332.82	6.23	-20.18
CC1(C)CC2(CC([NH2+]C(CC3=NC=CS3)C(=O)[O-])C2)CO1	REAL300018429626	0	43	0.0	-31.72	343.65	6.23	-25.49
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCOC2=CC=CC=C2C1	REAL300018429627	0	40	0.0	-31.47	325.41	7.01	-24.46
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCCC2=C(C=CS2)C1	REAL300018429628	0	39	0.0	-33.54	323.74	7.92	-25.62
CN1C=NC2=CC=CC(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])=C21	REAL300018429629	0	38	0.0	-27.87	318.32	8.07	-19.80
COC1=CC=C(C)C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429630	0	39	0.0	-26.64	321.85	6.57	-20.07
O=C([O-])C(CC1=NC=CS1)NCC1=NOC(C2CCC2)=C1	REAL300018429631	0	37	-1.0	-50.07	328.18	5.84	-44.23
CC1(C2=CC(CNC(CC3=NC=CS3)C(=O)[O-])=NO2)CC1	REAL300018429632	0	37	-1.0	-54.30	327.30	6.02	-48.28
CC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C)=C1C	REAL300018429633	0	41	0.0	-24.47	331.63	8.62	-15.85
CC(C)(C)C1=CC=CC=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429634	0	44	0.0	-23.73	329.10	9.29	-14.44
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CN=C2CCCCCN12	REAL300018429635	0	42	0.0	-25.10	338.13	7.31	-17.79
COC1=CC=C2SC(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])=CC2=C1	REAL300018429636	0	39	0.0	-28.54	346.50	7.54	-21.00
O=C([O-])C(CC1=NC=CS1)NCC1=CC(C2=CC=CC=C2)=NO1	REAL300018429637	0	37	-1.0	-47.62	337.99	6.76	-40.86
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC(C2=CC=CC=C2)=NO1	REAL300018429637	1	38	0.0	-31.65	334.88	7.98	-23.67
CCN1CCC2=CC(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])=CC=C21	REAL300018429638	0	44	0.0	-28.54	358.87	7.34	-21.20
CC1(C)CC2(CO1)CCC([NH2+]C(CC1=NC=CS1)C(=O)[O-])CC2	REAL300018429639	0	49	0.0	-29.39	365.32	7.17	-22.22
CSC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1Cl	REAL300018429640	0	36	0.0	-32.17	334.79	8.18	-23.99
CC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CC=C1C1CC1	REAL300018429641	0	42	0.0	-27.63	346.59	9.33	-18.30
COC1=CC=CC2=C1CCCC([NH2+]C(CC1=NC=CS1)C(=O)[O-])C2	REAL300018429642	0	46	0.0	-34.80	359.14	8.12	-26.68
CCOC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CC=N1	REAL300018429643	0	38	0.0	-29.47	329.82	4.40	-25.07
CC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1C1CC1	REAL300018429644	0	42	0.0	-27.78	347.32	9.38	-18.40
CC1=NN(C2=CC=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])C(C)=C2)C=C1	REAL300018429645	0	45	0.0	-27.84	375.59	9.15	-18.69
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(C(F)(F)C(F)(F)F)C=C1	REAL300018429646	0	38	0.0	-30.16	350.76	8.59	-21.57
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429647	0	42	0.0	-26.35	370.27	9.13	-17.22
CC1=NN(C2=CC=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])C=C2)C=C1Cl	REAL300018429648	0	42	0.0	-34.18	376.48	9.00	-25.18
O=C([O-])C(CC1=NC=CS1)NCC1=CN=C(C2CCOCC2)O1	REAL300018429649	0	41	-1.0	-45.75	354.01	2.05	-43.70
CC1OC2=CC=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])C=C2C1C	REAL300018429650	0	43	0.0	-30.09	352.97	7.82	-22.27
CC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1OC(F)F	REAL300018429651	0	39	0.0	-28.60	340.22	7.08	-21.52
CC(C)C1=CC=C(O)C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429652	0	42	0.0	-28.32	347.45	6.02	-22.30
CC1=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])NN=C1C(F)(F)F	REAL300018429653	0	35	0.0	-28.50	319.80	4.76	-23.74
O=C([O-])C(CC1=NC=CS1)NCC1=NC(C2CC2)=CS1	REAL300018429654	0	34	-1.0	-48.99	318.52	4.85	-44.14
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CN(CC2CC2)N=N1	REAL300018429655	0	38	0.0	-36.23	331.61	5.80	-30.43
O=C([O-])C(CC1=NC=CS1)NCC1=CN(CC2CC2)N=N1	REAL300018429655	1	37	-1.0	-54.62	332.56	4.50	-50.12
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C2CCOC2=C1	REAL300018429656	0	37	0.0	-31.73	315.42	6.55	-25.18
O=C([O-])C(CC1=NC=CS1)NCC1=NC2=C(CCCC2)N1	REAL300018429657	0	38	-1.0	-45.42	325.83	4.72	-40.70
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C2COCCC2=C1	REAL300018429658	0	40	0.0	-29.94	334.60	6.84	-23.10
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC=C1C1CCC1	REAL300018429659	0	42	0.0	-22.40	337.02	9.06	-13.34
CN1C=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C2CCOCC2)=N1	REAL300018429660	0	46	0.0	-28.05	379.86	6.04	-22.01
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1	REAL300018429661	0	40	0.0	-33.29	345.17	6.60	-26.69
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CC(COCC2=CC=CC=C2)C1	REAL300018429662	0	46	0.0	-26.70	384.55	8.90	-17.80
CSC1=CC=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429663	0	36	0.0	-30.58	319.78	7.73	-22.85
CC(C)(C)N1N=CC=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429664	0	41	0.0	-23.13	325.18	6.26	-16.87
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCC2=CC(Cl)=CC=C2C1	REAL300018429665	0	39	0.0	-33.00	334.34	8.78	-24.22
CC(C)C1=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])N(C)N=C1	REAL300018429666	0	41	0.0	-26.20	344.20	6.40	-19.80
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CC(C2=CC=CC=C2Br)C1	REAL300018429667	0	39	0.0	-27.06	338.68	8.98	-18.08
CCC([NH2+]C(CC1=NC=CS1)C(=O)[O-])C(C)CC1=CC=CC=C1	REAL300018429668	0	47	0.0	-30.74	358.09	9.67	-21.07
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(CC2CC2)S1	REAL300018429669	0	39	0.0	-26.04	347.27	9.15	-16.89
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(OC2CC2)C=C1	REAL300018429670	0	40	0.0	-29.69	341.43	7.73	-21.96
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(OC(F)(F)F)C=C1F	REAL300018429671	0	36	0.0	-23.42	333.63	6.71	-16.71
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300018429672	0	38	0.0	-32.08	350.76	8.59	-23.49
CC1=NC=CN1C1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C)=C1	REAL300018429673	0	45	0.0	-30.15	377.26	9.92	-20.23
CC1=C(C)N(C2=CC=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])C=C2)C=N1	REAL300018429674	0	45	0.0	-34.38	377.29	10.32	-24.06
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1	REAL300018429675	0	46	0.0	-27.30	374.54	10.74	-16.56
C[NH+](C)CCC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429676	0	47	1.0	-66.85	381.72	9.51	-57.34
CC1=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])OC2=CC=C(F)C=C12	REAL300018429677	0	38	0.0	-27.88	334.61	8.05	-19.83
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429678	0	38	0.0	-26.83	325.10	8.56	-18.27
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429679	0	42	0.0	-28.13	362.15	8.04	-20.09
CC(C)(C)C1=CN=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429680	0	43	0.0	-28.60	352.28	7.25	-21.35
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=C(Br)C=CC=C2S1	REAL300018429681	0	35	0.0	-25.99	339.90	9.01	-16.98
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=NN(CC(F)(F)F)C=C1	REAL300018429682	0	35	0.0	-31.24	321.84	5.79	-25.45
O=C([O-])C(CC1=NC=CS1)NCC1=NN(CC(F)(F)F)C=C1	REAL300018429682	1	34	-1.0	-55.65	325.31	4.67	-50.98
CN1C(CNC(CC2=NC=CS2)C(=O)[O-])=NC2=C1CCCC2	REAL300018429683	0	41	-1.0	-45.84	344.45	6.27	-39.57
CN1C=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C(F)(F)F)=N1	REAL300018429684	0	35	0.0	-24.02	316.70	5.60	-18.42
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=CC=CC=C2C=N1	REAL300018429685	0	37	0.0	-29.60	323.22	7.33	-22.27
COC1=NC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CC=C1C	REAL300018429686	0	38	0.0	-29.20	327.22	4.21	-24.99
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC(C(F)F)=C1F	REAL300018429687	0	35	0.0	-34.36	316.71	7.62	-26.74
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC2=C1COCC2	REAL300018429688	0	40	0.0	-24.17	326.65	6.82	-17.35
CCOC1=CC=C(Cl)C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429689	0	39	0.0	-24.37	348.80	7.70	-16.67
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CNN=C1C1=CC=CC(F)=C1	REAL300018429690	0	39	0.0	-25.71	342.42	6.75	-18.96
O=C([O-])C(CC1=NC=CS1)NCC1=CC2=C(CCCC2)O1	REAL300018429691	0	38	-1.0	-52.12	323.99	6.70	-45.42
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=C(CCCC2)O1	REAL300018429691	1	39	0.0	-26.44	324.19	7.65	-18.79
CCC(C)N1N=CC=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429692	0	41	0.0	-24.03	339.24	6.55	-17.48
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CN(C2CCCCC2)N=C1	REAL300018429693	0	45	0.0	-28.83	365.54	7.81	-21.02
COC1=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=CC=C1C(C)(C)C	REAL300018429694	0	48	0.0	-22.56	375.53	8.64	-13.92
CN1C=C(Br)N=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429695	0	32	0.0	-22.75	301.27	5.67	-17.08
CN1C=C(Br)N=C1CNC(CC1=NC=CS1)C(=O)[O-]	REAL300018429695	1	31	-1.0	-42.23	303.10	4.46	-37.77
COC1=CC(C)=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=N1	REAL300018429696	0	38	0.0	-27.54	324.38	4.22	-23.32
O=C([O-])C(CC1=NC=CS1)NCC1=NC2=CC=CC=C2S1	REAL300018429697	0	33	-1.0	-47.69	314.69	5.05	-42.64
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=NC2=CC=CC=C2S1	REAL300018429697	1	34	0.0	-24.80	313.74	6.35	-18.45
COC1=CC=CC(C2CC([NH2+]C(CC3=NC=CS3)C(=O)[O-])C2)=C1	REAL300018429698	0	43	0.0	-26.87	352.61	7.90	-18.97
CC1=NOC(C2CC([NH2+]C(CC3=NC=CS3)C(=O)[O-])C2)=N1	REAL300018429699	0	37	0.0	-28.54	319.31	4.31	-24.23
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CC(C2CCOCC2)C1	REAL300018429700	0	43	0.0	-27.35	341.56	6.55	-20.80
CC1=CC(C)=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C)=C1Br	REAL300018429701	0	41	0.0	-26.86	345.08	8.74	-18.12
O=C([O-])C(CC1=NC=CS1)[NH2+]CC=CC1=CC=C2OCOC2=C1	REAL300018429702	0	39	0.0	-36.02	336.67	6.67	-29.35
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(CC2CCC2)C=C1	REAL300018429703	0	45	0.0	-28.16	372.00	10.28	-17.88
COC(F)(F)C(F)(F)C1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429704	0	42	0.0	-31.23	375.75	7.49	-23.74
COC1=CC=C(CC(C)[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C)=C1	REAL300018429705	0	45	0.0	-33.19	350.69	7.27	-25.92
CCC1=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=NN1CC	REAL300018429706	0	41	0.0	-26.91	338.58	6.62	-20.29
CC1=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C(F)(F)F)=CO1	REAL300018429707	0	35	0.0	-24.92	320.23	6.53	-18.39
CC(F)(F)C1=CC=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429708	0	38	0.0	-30.79	332.77	8.24	-22.55
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(C2=CSC=C2)N=C1	REAL300018429709	0	38	0.0	-30.37	343.81	7.53	-22.84
CN1C=C(C2=NNC=C2C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=N1	REAL300018429710	0	39	0.0	-33.28	341.36	4.55	-28.73
COC1=CC=C(CCC(C)[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C)=C1	REAL300018429711	0	48	0.0	-31.91	381.25	8.61	-23.30
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CC2CCCCCC2C1	REAL300018429712	0	45	0.0	-28.89	333.01	8.30	-20.59
CC1CCC([NH2+]C(CC2=NC=CS2)C(=O)[O-])CC2=CC=CC=C21	REAL300018429713	0	45	0.0	-34.00	342.30	9.02	-24.98
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(C2=CSC=C2)C=C1	REAL300018429714	0	39	0.0	-29.88	346.45	9.18	-20.70
CCOC1=CC(CCC(C)[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CC=C1O	REAL300018429715	0	49	0.0	-34.56	399.84	6.92	-27.64
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC2=CC(Cl)=CC=C21	REAL300018429716	0	38	0.0	-23.74	337.59	9.47	-14.27
COC1=C(C)C(C)=C(OC)C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1C	REAL300018429717	0	49	0.0	-25.88	391.83	7.34	-18.54
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC=C1OC1CCCCC1	REAL300018429718	0	49	0.0	-21.73	389.39	9.65	-12.08
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300018429719	0	43	0.0	-29.91	384.98	10.07	-19.84
C=CCC1=CC=CC=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429720	0	39	0.0	-22.82	327.05	8.70	-14.12
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC=C1COC1CCCCC1	REAL300018429721	0	52	0.0	-26.42	408.26	10.20	-16.22
COC1=CC=CC(OC2=CC=C(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])C=C2)=C1	REAL300018429722	0	47	0.0	-34.03	399.09	8.91	-25.12
COC1=CC=CC=C1OC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429723	0	47	0.0	-34.59	399.79	9.53	-25.06
COCC1=CC=CC=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429724	0	39	0.0	-24.70	328.53	6.73	-17.97
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC=C1CC1=CC=C(Cl)C=C1	REAL300018429725	0	45	0.0	-26.32	391.19	11.61	-14.71
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC(SC(F)(F)F)=C1	REAL300018429726	0	36	0.0	-30.44	335.96	8.17	-22.27
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C2CCOCC2=C1	REAL300018429727	0	40	0.0	-29.56	334.59	6.84	-22.72
CC1=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])SC2=CC(F)=CC=C12	REAL300018429728	0	38	0.0	-27.45	340.46	8.96	-18.49
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC(C2=CC=NC=C2)=NN1	REAL300018429729	0	38	0.0	-29.35	334.53	4.99	-24.36
COC1=CC=C(F)C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1OC	REAL300018429730	0	40	0.0	-28.31	345.19	6.05	-22.26
COC1=CC=C(F)C(CNC(CC2=NC=CS2)C(=O)[O-])=C1OC	REAL300018429730	1	39	-1.0	-56.87	344.18	4.91	-51.96
CCN1C=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C2CC2)=N1	REAL300018429731	0	42	0.0	-26.16	358.47	7.75	-18.41
COC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1OCCO	REAL300018429732	0	44	0.0	-34.73	372.86	3.79	-30.94
CN1C=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C2=CC=NN2C)=N1	REAL300018429733	0	42	0.0	-25.04	364.67	5.80	-19.24
CC(C)(C)C1=NOC=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429734	0	40	0.0	-28.83	320.47	6.31	-22.52
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=CN=CC=C2C=C1	REAL300018429735	0	37	0.0	-32.18	321.88	7.23	-24.95
COC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CC=C1OCC1CCCO1	REAL300018429736	0	51	0.0	-33.13	417.24	7.34	-25.79
CC1=CC2=CC=CC(C[NH2+]C(CC3=NC=CS3)C(=O)[O-])=C2O1	REAL300018429737	0	38	0.0	-31.77	328.80	7.86	-23.91
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC(F)=C1C(F)(F)F	REAL300018429738	0	35	0.0	-30.80	313.72	7.92	-22.88
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=C(F)C=CC=C1OCC(F)(F)F	REAL300018429739	0	39	0.0	-32.85	355.79	7.53	-25.32
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CON=C1C1CCC1	REAL300018429740	0	38	0.0	-30.91	323.59	6.77	-24.14
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(C(F)(F)F)C=C1F	REAL300018429741	0	35	0.0	-32.72	323.86	7.75	-24.97
CC(C)OC1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1F	REAL300018429742	0	42	0.0	-33.85	355.07	7.64	-26.21
CC1=NN(C2CCCC2)C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1	REAL300018429743	0	45	0.0	-25.10	369.74	7.98	-17.12
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=NN1CC(F)F	REAL300018429744	0	35	0.0	-27.22	310.62	5.63	-21.59
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=C[NH+]=CC=C2N1	REAL300018429745	0	36	1.0	-65.49	310.93	5.42	-60.07
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CN(C2=CC=CC(F)=C2)N=C1	REAL300018429746	0	39	0.0	-31.82	346.12	8.04	-23.78
O=C([O-])C(CC1=NC=CS1)NCC1=NN(C2CCC2)C=C1	REAL300018429747	0	38	-1.0	-57.97	329.47	5.55	-52.42
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=NN(CC(F)F)C=C1	REAL300018429748	0	35	0.0	-30.50	317.13	5.65	-24.85
O=C([O-])C(CC1=NC=CS1)NCC1=NN(CC(F)F)C=C1	REAL300018429748	1	34	-1.0	-55.31	318.00	4.49	-50.82
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=NN(C2CC2(F)F)C=C1	REAL300018429749	0	36	0.0	-34.07	327.99	6.34	-27.73
O=C([O-])C(CC1=NC=CS1)NCC1=NN(C2CC2(F)F)C=C1	REAL300018429749	1	35	-1.0	-57.16	327.66	5.04	-52.12
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC(Br)=CC2=CC=CN=C21	REAL300018429750	0	37	0.0	-24.76	343.11	8.04	-16.72
O=C([O-])C(CC1=NC=CS1)NCC1=NN(C2CCCC2)C=C1	REAL300018429751	0	41	-1.0	-51.97	345.43	6.06	-45.91
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=C2OC=CC2=C(F)C=C1	REAL300018429752	0	35	0.0	-25.83	315.84	7.30	-18.53
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=C2OC=CC2=CC(Cl)=C1	REAL300018429753	0	35	0.0	-25.31	326.14	7.74	-17.57
COC1=CC=CC(CN2CCC([NH2+]C(CC3=NC=CS3)C(=O)[O-])CC2)=C1	REAL300018429754	0	51	0.0	-30.67	400.22	6.40	-24.27
COC1=CC=C2SC(CNC(CC3=NC=CS3)C(=O)[O-])=NC2=C1	REAL300018429755	0	37	-1.0	-47.60	344.22	4.32	-43.28
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CN=C2C=C(Br)C=CN12	REAL300018429756	0	35	0.0	-26.69	330.23	7.95	-18.74
CC1=CC(Br)=CC(C)=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429757	0	38	0.0	-25.90	330.10	8.27	-17.63
CN1N=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1C1=CC=CO1	REAL300018429758	0	39	0.0	-29.78	341.54	6.14	-23.64
CN1N=C(CNC(CC2=NC=CS2)C(=O)[O-])C=C1C1=CC=CO1	REAL300018429758	1	38	-1.0	-57.30	342.88	5.18	-52.12
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=C(Cl)C=CC2=C1OCO2	REAL300018429759	0	35	0.0	-23.44	318.09	5.83	-17.61
O=C([O-])C(CC1=NC=CS1)NCC1=C(Cl)C=CC2=C1OCO2	REAL300018429759	1	34	-1.0	-55.41	319.95	4.71	-50.70
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(C2CCCCC2)C=C1	REAL300018429760	0	48	0.0	-27.53	381.40	10.52	-17.01
CC1=NN(C2CCC2)C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429761	0	42	0.0	-30.81	348.57	7.12	-23.69
COC1=CC=CC=C1C=CC[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429762	0	40	0.0	-33.82	340.30	7.40	-26.42
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(C2=CC=CC=N2)N=C1	REAL300018429763	0	40	0.0	-32.08	348.75	7.06	-25.02
CN1N=C(C2=CC=CO2)C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429764	0	39	0.0	-26.96	342.94	6.07	-20.89
CC(C)(C)N1CCCC([NH2+]C(CC2=NC=CS2)C(=O)[O-])C1	REAL300018429765	0	46	0.0	-29.94	343.97	5.26	-24.68
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(CC2=CC=CC=C2)C=C1	REAL300018429766	0	45	0.0	-30.12	383.68	11.22	-18.90
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CC(C2=CC=C(OC(F)(F)F)C=C2)C1	REAL300018429767	0	43	0.0	-33.24	353.42	7.53	-25.71
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC(C2=CC=CC=C2)=CC=N1	REAL300018429768	0	41	0.0	-29.45	351.66	8.50	-20.95
CC(C)(C)C1=NN(C(C)(C)C)C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429769	0	53	0.0	-22.68	407.27	9.14	-13.54
CC1=CC=C(C2CCC([NH2+]C(CC3=NC=CS3)C(=O)[O-])CC2)C=C1	REAL300018429770	0	48	0.0	-27.42	369.41	10.44	-16.98
COC1=CC(C)=CC(OC)=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429771	0	43	0.0	-28.09	358.60	6.14	-21.95
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(OC(F)(F)F)C(Cl)=C1	REAL300018429772	0	36	0.0	-31.74	342.91	7.10	-24.64
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC(C2CC(F)(F)C2(F)F)=C1	REAL300018429773	0	42	0.0	-31.59	369.46	9.58	-22.01
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C2SC=CC2=C1	REAL300018429774	0	35	0.0	-29.53	316.49	8.09	-21.44
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1	REAL300018429775	0	41	0.0	-31.94	348.97	8.38	-23.56
CC1=CC=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1C(F)(F)F	REAL300018429776	0	38	0.0	-32.11	325.08	8.34	-23.77
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=NNC=C2C=C1	REAL300018429777	0	35	0.0	-36.03	307.13	5.46	-30.57
CCC(C)C1=CC=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300018429778	0	44	0.0	-27.59	358.23	9.31	-18.28
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCC2(C1)CCOCC2	REAL300018429779	0	43	0.0	-26.24	329.86	6.04	-20.20
CN1C(CC2=CC=CC=C2)=CN=C1CNC(CC1=NC=CS1)C(=O)[O-]	REAL300018429780	0	44	-1.0	-44.89	382.76	8.18	-36.71
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=CC2=C1CCCC2	REAL300018429781	0	42	0.0	-23.16	335.26	9.18	-13.98
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429782	0	39	0.0	-29.99	340.06	8.62	-21.37
COC1=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=CC(Br)=C1F	REAL300018429783	0	36	0.0	-24.40	338.41	6.96	-17.44
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(N2C=CN=N2)C=C1	REAL300018429784	0	38	0.0	-39.76	333.25	6.67	-33.09
CC1=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C=CC2=CC=CC=C21	REAL300018429785	0	41	0.0	-26.21	339.55	9.59	-16.62
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429786	0	50	0.0	-25.04	407.26	8.55	-16.49
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC2=CC=CC=C2C(Br)=C1	REAL300018429787	0	38	0.0	-28.64	345.44	9.52	-19.12
COC1=C2C=CNC2=CC=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429788	0	40	0.0	-24.91	343.02	6.32	-18.59
O=C([O-])C(CC1=NC=CS1)[NH2+]CC1=CC=C(N2CCC(O)C2)C=C1	REAL300018429789	0	45	0.0	-29.60	367.17	3.72	-25.88
CCCN1N=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=C1C	REAL300018429790	0	41	0.0	-28.35	344.59	6.68	-21.67
CC1=CC(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])=CN=C1N1C=CC=N1	REAL300018429791	0	41	0.0	-32.63	351.69	8.05	-24.58
O=C([O-])C(CC1=NC=CS1)[NH2+]C1CCC1CC1=CC=CC=C1	REAL300018429792	0	42	0.0	-30.65	344.66	9.62	-21.03
CCCN1N=C(C)C=C1C[NH2+]C(CC1=NC=CS1)C(=O)[O-]	REAL300018429793	0	41	0.0	-27.87	338.94	6.50	-21.37
CN1C=C(C[NH2+]C(CC2=NC=CS2)C(=O)[O-])C(C2CCC2)=N1	REAL300018429794	0	42	0.0	-25.34	351.11	7.25	-18.09
CC(C)(C)C1=NC=C(CNC(CC2=NC=CS2)C(=O)[O-])O1	REAL300018429795	0	39	-1.0	-46.17	340.93	3.08	-43.09
CC(C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])CC1=CC=CC=C1	REAL300018429796	0	45	0.0	-30.72	368.68	12.06	-18.66
CC1(C)CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300018429797	0	42	0.0	-25.47	326.44	10.21	-15.26
CCC1CCCC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300018429798	0	48	0.0	-31.92	365.90	11.23	-20.69
COC1CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018429799	0	43	0.0	-28.85	341.24	8.53	-20.32
CC1CCCCC1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429800	0	45	0.0	-29.77	343.55	10.60	-19.17
CC(C)C1=CN=C(CNC(CC2=CC=CC=C2Br)C(=O)[O-])S1	REAL300018429801	0	40	-1.0	-52.58	362.37	8.16	-44.42
CC(C)C1=CN=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])S1	REAL300018429801	1	41	0.0	-26.50	361.53	9.35	-17.15
CC1CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C(C)C1	REAL300018429802	0	45	0.0	-30.99	351.33	10.60	-20.39
CC1CCCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1C	REAL300018429803	0	45	0.0	-30.56	340.03	10.36	-20.20
CC1CC(C)(C)CCC1[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429804	0	48	0.0	-30.75	358.01	10.92	-19.83
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC=CC1=CC=C(F)C=C1F	REAL300018429805	0	40	0.0	-33.02	354.21	11.38	-21.64
C=CCCC(C)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429806	0	39	0.0	-31.13	321.73	9.65	-21.48
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1CC2CCC1C2	REAL300018429807	0	43	0.0	-29.95	337.67	10.70	-19.25
CCC(CC)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429808	0	38	0.0	-30.67	305.19	8.93	-21.74
CCN1CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018429809	0	44	0.0	-31.19	345.51	7.62	-23.57
CC[NH+]1CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018429809	1	45	1.0	-72.10	348.81	9.94	-62.16
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCC2=CC=CC=C2C1	REAL300018429810	0	43	0.0	-29.34	341.89	11.78	-17.56
CCCCCC(CCCCC)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429811	0	56	0.0	-31.46	419.09	13.22	-18.24
CC1(C)CCCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300018429812	0	45	0.0	-30.59	341.45	10.20	-20.39
CCC(CC1=CC=CS1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429813	0	42	0.0	-32.93	343.44	10.70	-22.23
CCC(CC1=CC=C(C)C=C1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429814	0	48	0.0	-22.91	352.81	12.10	-10.81
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCCOCC1	REAL300018429815	0	40	0.0	-32.49	313.64	7.45	-25.04
CC(C)CCC(C)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429816	0	44	0.0	-29.80	343.96	10.31	-19.49
CC(CCC1=CC=C(O)C=C1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429817	0	46	0.0	-32.75	378.42	9.08	-23.67
CC(CCC1=CC=CO1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429818	0	42	0.0	-27.45	342.43	10.57	-16.88
CC(CC1=CC=C(F)C=C1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429819	0	42	0.0	-25.45	345.59	11.59	-13.86
CC(CCN1C=CC=N1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429820	0	42	0.0	-34.81	350.26	9.38	-25.43
COCC(C)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429821	0	36	0.0	-27.20	300.83	6.73	-20.47
CC(CC1=CC=C(Cl)C=C1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429822	0	42	0.0	-24.94	356.21	12.06	-12.88
COCCC(C)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429823	0	39	0.0	-30.13	321.09	7.39	-22.74
CC(CN1C=CC=N1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429824	0	39	0.0	-28.55	322.43	8.86	-19.69
CC(CCC1=CC=C(F)C=C1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429825	0	45	0.0	-34.12	377.63	12.14	-21.98
CC(CC1CC1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429826	0	39	0.0	-23.85	311.25	10.19	-13.66
CC(CC1CCOCC1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429827	0	46	0.0	-28.09	355.64	9.39	-18.70
CC(CCC1CCCCC1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429828	0	51	0.0	-30.38	382.87	11.89	-18.49
CC(CCC1=CC=CC=C1F)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429829	0	45	0.0	-33.47	370.70	12.10	-21.37
CC(CC1CCCC1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429830	0	45	0.0	-30.31	349.88	10.54	-19.77
CC(C)C1=CC=C(CC[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1	REAL300018429831	0	48	0.0	-34.42	395.40	12.81	-21.61
CC(CC1CCOC1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429832	0	43	0.0	-32.73	337.27	8.27	-24.46
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCC(C(F)(F)F)CC1	REAL300018429833	0	42	0.0	-29.71	343.09	10.57	-19.14
CC1=CN2C=C(C[NH2+]C(CC3=CC=CC=C3Br)C(=O)[O-])N=C2C=C1	REAL300018429834	0	42	0.0	-35.54	360.33	11.17	-24.37
CC(CCC(C)(C)C)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429835	0	47	0.0	-30.66	364.15	10.78	-19.88
CN1N=NC(CNC(CC2=CC=CC=C2Br)C(=O)[O-])=N1	REAL300018429836	0	33	-1.0	-50.58	300.21	6.10	-44.48
CN1N=NC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=N1	REAL300018429836	1	34	0.0	-29.99	303.56	5.78	-24.21
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C2OC=CC2=C1	REAL300018429837	0	39	0.0	-31.81	338.62	10.32	-21.49
CN(C)CC1=CN=C(CNC(CC2=CC=CC=C2Br)C(=O)[O-])S1	REAL300018429838	0	42	-1.0	-49.36	373.91	5.71	-43.65
C[NH+](C)CC1=CN=C(CNC(CC2=CC=CC=C2Br)C(=O)[O-])S1	REAL300018429838	1	43	0.0	-72.84	375.17	7.95	-64.89
COCC1=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=NO1	REAL300018429839	0	39	0.0	-34.64	342.66	7.23	-27.41
COCC1=CC(CNC(CC2=CC=CC=C2Br)C(=O)[O-])=NO1	REAL300018429839	1	38	-1.0	-46.01	339.05	7.59	-38.42
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CCC1=CC=C(Cl)C=C1	REAL300018429840	0	39	0.0	-36.47	351.90	11.40	-25.07
CC1=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])N(C)N=C1	REAL300018429841	0	39	0.0	-28.57	330.50	7.97	-20.60
CC(C)N1C=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])N=N1	REAL300018429842	0	41	0.0	-37.22	349.13	7.90	-29.32
CC(C)N1C=C(CNC(CC2=CC=CC=C2Br)C(=O)[O-])N=N1	REAL300018429842	1	40	-1.0	-47.03	345.69	8.22	-38.81
CN(C)CC1=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=NO1	REAL300018429843	0	43	0.0	-33.39	364.22	6.99	-26.40
C[NH+](C)CC1=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=NO1	REAL300018429843	1	44	1.0	-77.47	367.68	9.53	-67.94
CN(C)C1=NC=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429844	0	43	0.0	-27.36	357.68	9.54	-17.82
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CN=CC=N1	REAL300018429845	0	34	0.0	-33.26	303.09	6.37	-26.89
CCOC1CC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1SC	REAL300018429846	0	44	0.0	-25.38	371.58	9.48	-15.90
COC1=CC=C(F)C=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429847	0	40	0.0	-30.28	348.91	9.38	-20.90
CC1(C2=CC=CC=C2)CC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300018429848	0	46	0.0	-31.13	371.93	12.47	-18.66
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CN(CC(F)F)N=C1	REAL300018429849	0	39	0.0	-32.78	346.77	8.82	-23.96
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C(C2CCC2)C=C1	REAL300018429850	0	46	0.0	-29.39	379.44	12.70	-16.69
CC1=NOC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429851	0	35	0.0	-33.99	310.86	7.94	-26.05
CC1=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=CS1	REAL300018429852	0	36	0.0	-28.09	319.26	9.72	-18.37
CC1=CN=C(CNC(CC2=CC=CC=C2Br)C(=O)[O-])S1	REAL300018429853	0	34	-1.0	-49.77	319.06	6.87	-42.90
CC1=CN=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])S1	REAL300018429853	1	35	0.0	-27.07	320.11	7.99	-19.08
COCC1CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018429854	0	46	0.0	-25.99	360.72	9.55	-16.44
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C2CCCC2=N1	REAL300018429855	0	42	0.0	-33.36	353.86	10.09	-23.27
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=NN1C1CCCC1	REAL300018429856	0	46	0.0	-27.94	376.36	10.47	-17.47
CCN1N=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=N1	REAL300018429857	0	38	0.0	-33.21	332.07	7.10	-26.11
CCN1N=CC(CNC(CC2=CC=CC=C2Br)C(=O)[O-])=N1	REAL300018429857	1	37	-1.0	-48.40	332.49	5.85	-42.55
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C(C2CC2)C=C1	REAL300018429858	0	43	0.0	-29.19	361.65	12.17	-17.02
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCN(C2CC2)CC1	REAL300018429859	0	45	0.0	-26.19	345.51	8.46	-17.73
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CC[NH+](C2CC2)CC1	REAL300018429859	1	46	1.0	-71.64	356.06	10.49	-61.15
CC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])N=N1	REAL300018429860	0	37	0.0	-37.19	323.59	7.73	-29.46
CCC1=CC=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1O	REAL300018429861	0	43	0.0	-27.39	364.68	8.77	-18.62
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C2OCCOC2=C1	REAL300018429862	0	42	0.0	-33.53	357.91	9.22	-24.31
COC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1OC	REAL300018429863	0	44	0.0	-33.12	370.83	9.22	-23.90
CC1=CC=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429864	0	39	0.0	-27.50	326.04	10.61	-16.89
CCC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1	REAL300018429865	0	42	0.0	-29.37	356.28	11.50	-17.87
CC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1C	REAL300018429866	0	42	0.0	-28.70	350.50	11.22	-17.48
CN1C=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=N1	REAL300018429867	0	36	0.0	-31.27	316.10	7.86	-23.41
CC1=NN(C)C(Cl)=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429868	0	39	0.0	-28.98	350.24	8.66	-20.32
CCOC1=CC=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018429869	0	43	0.0	-32.20	364.76	10.29	-21.91
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=CC2=C1OCO2	REAL300018429870	0	39	0.0	-27.37	338.08	8.67	-18.70
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCCCCCC1	REAL300018429871	0	45	0.0	-32.71	333.87	10.29	-22.42
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CSN=N1	REAL300018429872	0	31	0.0	-36.14	290.71	6.40	-29.74
O=C([O-])C(CC1=CC=CC=C1Br)NCC1=CSN=N1	REAL300018429872	1	30	-1.0	-57.04	289.48	5.33	-51.71
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1CC=CCC1	REAL300018429873	0	40	0.0	-30.81	327.89	10.19	-20.62
CCC(CC)C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429874	0	41	0.0	-29.94	324.99	9.66	-20.28
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1CCCCC1	REAL300018429875	0	42	0.0	-30.14	335.39	10.27	-19.87
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C(F)C(Cl)=C1	REAL300018429876	0	36	0.0	-33.38	334.68	10.58	-22.80
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC(Cl)=CC=C1F	REAL300018429877	0	36	0.0	-31.43	336.67	10.47	-20.96
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC(F)=CC(F)=C1	REAL300018429878	0	36	0.0	-32.23	327.21	10.08	-22.15
CC1=NN(C)C=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429879	0	39	0.0	-33.40	336.80	8.33	-25.07
CCC(C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C1=CC=CC=C1	REAL300018429880	0	45	0.0	-31.89	366.79	11.92	-19.97
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC=CC1=CC=C(F)C=C1	REAL300018429881	0	40	0.0	-33.46	348.01	11.19	-22.27
CCN1N=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429882	0	39	0.0	-29.11	328.27	8.34	-20.77
CC1=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C2=CC=CC=C2O1	REAL300018429883	0	42	0.0	-27.25	359.27	11.12	-16.13
CN1C=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018429884	0	37	0.0	-28.23	318.59	9.65	-18.58
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=COC2=CC=CC=C12	REAL300018429885	0	39	0.0	-31.76	338.50	10.20	-21.56
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CN=C2C=NC=CN12	REAL300018429886	0	38	0.0	-34.34	336.03	8.61	-25.73
CC1=CN2C(C[NH2+]C(CC3=CC=CC=C3Br)C(=O)[O-])=CN=C2C=C1	REAL300018429887	0	42	0.0	-30.06	361.46	11.15	-18.91
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CN=C2C=CSC2=C1	REAL300018429888	0	38	0.0	-33.61	346.25	9.42	-24.19
CC1=CC(Cl)=CC(C)=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429889	0	42	0.0	-27.81	363.91	11.59	-16.22
CC1=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C(C)O1	REAL300018429890	0	39	0.0	-27.41	332.96	9.60	-17.81
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1CCOC2=CC=CC=C21	REAL300018429891	0	44	0.0	-36.65	360.41	10.47	-26.18
CC1CCC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018429892	0	45	0.0	-30.19	349.23	10.67	-19.52
CCCC(CCC)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429893	0	44	0.0	-31.36	349.47	10.52	-20.84
CC1CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1C	REAL300018429894	0	45	0.0	-31.71	339.77	10.17	-21.54
CC1=CC(Cl)=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429895	0	39	0.0	-29.03	342.61	10.97	-18.06
CC(CCC1CC1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429896	0	42	0.0	-24.78	333.92	10.95	-13.83
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=NC=C(Cl)S1	REAL300018429897	0	32	0.0	-26.93	315.24	7.81	-19.12
O=C([O-])C(CC1=CC=CC=C1Br)NCC1=NC=C(Cl)S1	REAL300018429897	1	31	-1.0	-45.27	313.97	6.76	-38.51
CCSC1=CC=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018429898	0	43	0.0	-31.60	373.77	11.88	-19.72
CC(C)(C)CC[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429899	0	41	0.0	-31.71	330.11	9.48	-22.23
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CCSCC1=CC=CC=C1	REAL300018429900	0	43	0.0	-35.78	379.49	12.17	-23.61
CCCC1=CC=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018429901	0	45	0.0	-28.88	376.47	12.23	-16.65
CC1=CCCC(C)C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429902	0	46	0.0	-22.23	347.76	11.68	-10.55
CCC(COC)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429903	0	39	0.0	-26.53	319.42	7.59	-18.94
CCCCC(COC)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429904	0	45	0.0	-27.93	355.41	9.75	-18.18
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC(F)=CC(Cl)=C1	REAL300018429905	0	36	0.0	-31.75	337.60	10.54	-21.21
CC(C)OC1CC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300018429906	0	43	0.0	-36.63	356.43	9.04	-27.59
COC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=N1	REAL300018429907	0	39	0.0	-31.95	338.28	6.68	-25.27
CN1N=CC(Cl)=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429908	0	36	0.0	-25.27	327.28	7.87	-17.40
CC(CC1=CC=CC=C1F)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429909	0	42	0.0	-26.71	342.91	11.53	-15.18
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1CCC=CO1	REAL300018429910	0	38	0.0	-31.54	316.79	8.25	-23.29
CC(CC[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C1=CC=CC=C1	REAL300018429911	0	45	0.0	-31.60	369.25	11.91	-19.69
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CCC1CCCCC1	REAL300018429912	0	45	0.0	-32.38	355.68	11.01	-21.37
CC1=NC2=CC=C(C[NH2+]C(CC3=CC=CC=C3Br)C(=O)[O-])C=C2C=C1	REAL300018429913	0	44	0.0	-32.72	376.10	11.03	-21.69
CC(C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C1=CC=CC(Cl)=C1	REAL300018429914	0	42	0.0	-31.77	363.98	11.79	-19.98
CC(C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C1=CC=C(F)C=C1	REAL300018429915	0	42	0.0	-34.01	352.97	11.17	-22.84
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CCC1CCOC1	REAL300018429916	0	40	0.0	-35.67	328.83	7.82	-27.85
CC1CC1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429917	0	36	0.0	-31.18	306.83	9.33	-21.85
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C(Cl)C=C1F	REAL300018429918	0	36	0.0	-27.10	335.70	10.60	-16.50
CC(C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C1=CC=CC=C1	REAL300018429919	0	42	0.0	-33.06	350.42	11.26	-21.80
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=COC=N1	REAL300018429920	0	32	0.0	-35.23	288.80	4.66	-30.57
O=C([O-])C(CC1=CC=CC=C1Br)NCC1=COC=N1	REAL300018429920	1	31	-1.0	-52.72	289.91	3.53	-49.19
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCC2(CCCO2)CC1	REAL300018429921	0	47	0.0	-31.49	360.80	9.34	-22.15
CCC1=CC=CC(Cl)=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429922	0	42	0.0	-28.20	364.21	11.58	-16.62
CC([NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C1CCCCC1	REAL300018429923	0	45	0.0	-30.09	339.11	10.61	-19.48
CC([NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C1CCC1	REAL300018429924	0	39	0.0	-31.03	318.25	9.41	-21.62
COC1=CC=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=N1	REAL300018429925	0	39	0.0	-33.23	339.20	6.67	-26.56
CC(C)(C)N1C=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])N=N1	REAL300018429926	0	44	0.0	-37.23	368.82	8.47	-28.76
CC(C)(C)N1C=C(CNC(CC2=CC=CC=C2Br)C(=O)[O-])N=N1	REAL300018429926	1	43	-1.0	-49.37	370.57	7.27	-42.10
CCN(C)C1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=N1	REAL300018429927	0	46	0.0	-29.74	381.02	10.60	-19.14
CC(C)=CCCC(C)CC[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429928	0	51	0.0	-30.46	402.60	12.24	-18.22
C#CC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1	REAL300018429929	0	38	0.0	-30.53	338.50	11.18	-19.35
CC(C)C1CC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CS1	REAL300018429930	0	43	0.0	-29.08	345.56	10.73	-18.35
CC1CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018429931	0	42	0.0	-31.00	324.66	9.78	-21.22
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCCCCC1	REAL300018429932	0	42	0.0	-31.76	323.31	9.83	-21.93
CC([NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C1=CC=CC=N1	REAL300018429933	0	38	0.0	-24.64	315.24	9.27	-15.37
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCCCC1	REAL300018429934	0	39	0.0	-25.49	306.98	9.85	-15.64
CC(C)(C)C1CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018429935	0	51	0.0	-27.70	375.49	11.53	-16.17
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCSC1	REAL300018429936	0	34	0.0	-29.05	285.94	8.82	-20.23
CCCC1CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018429937	0	48	0.0	-23.24	361.00	12.06	-11.18
CC1CCCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300018429938	0	42	0.0	-30.02	330.20	9.80	-20.22
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCSCC1	REAL300018429939	0	37	0.0	-26.88	305.83	9.36	-17.52
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CC2CCC1C2	REAL300018429940	0	40	0.0	-31.40	316.49	9.92	-21.48
CC1CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300018429941	0	39	0.0	-30.83	315.05	9.52	-21.31
CCCCCCC1CCCC1[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429942	0	54	0.0	-29.50	413.10	12.80	-16.70
CC1OCCC1[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429943	0	37	0.0	-28.73	300.72	7.43	-21.30
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCCSC1	REAL300018429944	0	37	0.0	-34.74	310.83	9.12	-25.62
CC1(C)CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018429945	0	45	0.0	-25.81	339.13	10.52	-15.29
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCOC1	REAL300018429946	0	34	0.0	-33.04	286.00	6.39	-26.65
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCCC(C2CC2)C1	REAL300018429947	0	46	0.0	-30.22	360.04	11.25	-18.97
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=CC(Cl)=C1[O-]	REAL300018429948	0	36	-1.0	-42.61	334.19	8.54	-34.07
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CC2CC1C1CCCC21	REAL300018429949	0	47	0.0	-31.77	348.06	11.11	-20.66
CC1CC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CCO1	REAL300018429950	0	40	0.0	-26.10	315.29	8.01	-18.09
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=NN(C(F)F)C=C1	REAL300018429951	0	36	0.0	-28.14	326.06	7.67	-20.47
CC1=CC=C(F)C=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429952	0	39	0.0	-27.89	332.28	10.53	-17.36
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC(F)=CC=C1O	REAL300018429953	0	37	0.0	-27.66	326.64	7.09	-20.57
CC(C)C1CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CCO1	REAL300018429954	0	49	0.0	-30.40	381.75	9.87	-20.53
CCC1CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CCO1	REAL300018429955	0	46	0.0	-30.58	364.73	9.35	-21.23
CC1=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=CC=C1Cl	REAL300018429956	0	39	0.0	-30.36	348.86	11.16	-19.20
CC(C)[NH+]1CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018429957	0	48	1.0	-64.85	357.23	10.65	-54.20
CC(C)N1CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018429957	1	47	0.0	-30.48	361.98	8.27	-22.21
COC1=CC(C)=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C(C)=N1	REAL300018429958	0	45	0.0	-27.92	369.08	7.64	-20.28
CC(CCC1=CC=CC=C1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429959	0	45	0.0	-31.91	364.83	12.05	-19.86
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CC(C2=CC=CC=C2)C1	REAL300018429960	0	43	0.0	-31.09	349.35	11.39	-19.70
CC1=CC=C(C2CC([NH2+]C(CC3=CC=CC=C3Br)C(=O)[O-])C2)C=C1	REAL300018429961	0	46	0.0	-32.90	377.66	12.50	-20.40
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CC(C2=CC=CC(F)=C2)C1	REAL300018429962	0	43	0.0	-31.89	362.41	11.83	-20.06
CC1=CC=CC=C1C1CC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300018429963	0	46	0.0	-32.33	371.33	12.28	-20.05
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CC(C2=CC=CC=C2F)C1	REAL300018429964	0	43	0.0	-34.01	357.18	11.66	-22.35
CCOC1CC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C12CCC2	REAL300018429965	0	47	0.0	-30.10	377.58	10.09	-20.01
CCOC1CC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300018429966	0	40	0.0	-36.72	335.60	8.27	-28.45
CC(C)CN1C=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=N1	REAL300018429967	0	45	0.0	-30.90	380.06	10.15	-20.75
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCN(CC(F)F)CC1	REAL300018429968	0	44	0.0	-34.73	348.67	7.45	-27.28
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CCCC1CCCCC1	REAL300018429969	0	48	0.0	-31.69	376.20	11.79	-19.90
COC1(CC(C)[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CCC1	REAL300018429970	0	46	0.0	-23.82	334.22	9.81	-14.01
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1CC2=CC=CC=C2C1	REAL300018429971	0	43	0.0	-34.10	356.87	11.88	-22.22
CC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1Cl	REAL300018429972	0	39	0.0	-28.33	347.55	11.13	-17.20
COC1=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=CC=C1C	REAL300018429973	0	43	0.0	-29.59	361.66	10.06	-19.53
CC(O)C1=NC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])S1	REAL300018429974	0	39	0.0	-33.09	352.62	5.44	-27.65
C=CN1C=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=N1	REAL300018429975	0	37	0.0	-32.41	328.99	8.95	-23.46
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC(Cl)=CS1	REAL300018429976	0	33	0.0	-28.44	317.67	9.44	-19.00
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=C(Cl)C=CS1	REAL300018429977	0	33	0.0	-27.40	316.08	9.36	-18.04
CCOC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1F	REAL300018429978	0	43	0.0	-35.10	369.67	10.32	-24.78
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC2=CC=CC=C2N1	REAL300018429979	0	40	0.0	-31.87	346.26	9.89	-21.98
CC(C)(C)C1=CN=C(CNC(CC2=CC=CC=C2Br)C(=O)[O-])S1	REAL300018429980	0	43	-1.0	-49.11	378.45	8.79	-40.32
CC(C)(C)C1=CN=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])S1	REAL300018429980	1	44	0.0	-26.44	379.72	9.85	-16.59
CSC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])S1	REAL300018429981	0	37	0.0	-28.67	347.89	10.27	-18.40
CC1COCCC1[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429982	0	40	0.0	-29.82	315.90	7.76	-22.06
CC(C)C(C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C1=CC=CC=C1	REAL300018429983	0	48	0.0	-27.22	388.47	12.28	-14.94
CC([NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C1CCOCC1	REAL300018429984	0	43	0.0	-29.86	332.09	8.01	-21.85
CC([NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C1CCOC1	REAL300018429985	0	40	0.0	-35.17	323.30	7.49	-27.68
CC(C)CC(C)C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429986	0	44	0.0	-28.74	347.00	10.21	-18.53
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CCC1CCCCCC1	REAL300018429987	0	48	0.0	-32.44	367.13	11.45	-20.99
CC1=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])NN=C1	REAL300018429988	0	36	0.0	-30.67	312.46	7.09	-23.58
CC1=CNN=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429988	1	36	0.0	-32.62	314.20	7.09	-25.53
CC1=NN(C(C)C)C=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429989	0	45	0.0	-32.31	377.02	9.72	-22.59
CN1C(Cl)=CN=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429990	0	36	0.0	-32.87	330.38	8.81	-24.06
COC1=CC=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1F	REAL300018429991	0	40	0.0	-28.21	348.27	9.39	-18.82
CCC1=CC(OC)=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429992	0	46	0.0	-27.81	369.91	10.27	-17.54
CSC1(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018429993	0	37	0.0	-21.98	319.62	9.99	-11.99
CSC1(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CCC1	REAL300018429994	0	40	0.0	-28.33	331.12	9.74	-18.59
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=CO1	REAL300018429995	0	33	0.0	-31.27	294.14	8.19	-23.08
COC1=CC=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1OC	REAL300018429996	0	44	0.0	-27.04	372.18	9.32	-17.72
CN1C=CN=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429997	0	36	0.0	-26.27	311.73	8.37	-17.90
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=NNC=C1	REAL300018429998	0	33	0.0	-27.68	290.47	6.22	-21.46
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=NN1	REAL300018429998	1	33	0.0	-30.56	290.46	6.19	-24.37
CC1=NNC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018429999	0	36	0.0	-29.48	310.76	7.06	-22.42
CC1=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=NN1	REAL300018429999	1	36	0.0	-32.83	312.47	7.12	-25.71
CCN1C=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=N1	REAL300018430000	0	39	0.0	-33.61	334.92	8.49	-25.12
CC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1F	REAL300018430250	0	39	0.0	-28.91	338.80	10.73	-18.18
CC1(C)CCCCC1[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430251	0	45	0.0	-30.00	339.67	10.52	-19.48
CC(C)=CCCC(C)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430253	0	45	0.0	-31.24	362.42	11.15	-20.09
CC(C)(C)C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430254	0	38	0.0	-29.00	307.82	9.10	-19.90
CC1(C)CC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC(C)(C)C1	REAL300018430255	0	51	0.0	-30.78	380.95	11.26	-19.52
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC2=CC=CC=C2S1	REAL300018430256	0	39	0.0	-31.06	349.35	11.55	-19.51
CC(C)OC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1	REAL300018430257	0	46	0.0	-30.26	382.67	10.91	-19.35
CC1=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=CC=C1F	REAL300018430258	0	39	0.0	-31.02	340.12	10.76	-20.26
CC1CCC(C)C([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300018430259	0	45	0.0	-30.03	342.31	10.46	-19.57
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=C2NC=CC2=CC=C1	REAL300018430260	0	40	0.0	-29.61	344.75	10.07	-19.54
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CSC([N+](=O)[O-])=C1	REAL300018430261	0	35	0.0	-39.74	333.45	9.86	-29.88
CC1CC(C)CC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300018430262	0	45	0.0	-25.13	338.14	10.71	-14.42
CC(C)CC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1	REAL300018430263	0	48	0.0	-28.33	392.40	12.67	-15.66
CC1=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=CC(C)=C1	REAL300018430264	0	42	0.0	-29.15	356.22	11.39	-17.76
CC1=CC=CC(C)=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430265	0	42	0.0	-26.23	343.79	11.08	-15.15
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=NC=CS1	REAL300018430266	0	32	0.0	-26.71	296.86	7.16	-19.55
CC(C)C1CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018430267	0	48	0.0	-25.63	360.18	11.43	-14.20
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CN=CN=C1	REAL300018430268	0	34	0.0	-32.35	303.03	8.07	-24.28
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=NC2=CC=CC=C12	REAL300018430269	0	41	0.0	-30.36	349.83	10.32	-20.04
CC1CCCC1[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430270	0	39	0.0	-24.47	304.15	9.85	-14.62
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCOCC1	REAL300018430271	0	37	0.0	-26.88	295.64	7.24	-19.64
CC(C)CCCC(C)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430272	0	47	0.0	-30.57	369.48	11.16	-19.41
CCCCC(CC)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430273	0	44	0.0	-30.53	331.76	10.06	-20.47
CCC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])S1	REAL300018430274	0	39	0.0	-29.89	347.00	10.75	-19.14
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CCCOC1	REAL300018430275	0	38	0.0	-29.64	320.64	7.93	-21.71
CN1C2=CC=CC=C2N=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430276	0	42	0.0	-27.39	359.80	10.42	-16.97
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C2OCCC2=C1	REAL300018430277	0	41	0.0	-30.68	346.45	9.67	-21.01
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CN=CS1	REAL300018430278	0	32	0.0	-29.67	295.33	7.06	-22.61
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=C2C=CNC2=CC=C1	REAL300018430279	0	40	0.0	-28.70	343.25	10.04	-18.66
CN1C=NC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430280	0	36	0.0	-33.32	310.74	8.96	-24.36
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C2C=CNC2=C1	REAL300018430281	0	40	0.0	-31.44	343.44	10.05	-21.39
CC1=NN(C)C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430282	0	39	0.0	-30.80	334.64	8.17	-22.63
CC(CC1=CC=CS1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430283	0	39	0.0	-26.97	333.00	10.38	-16.59
CC1=CC(F)=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430284	0	39	0.0	-28.35	328.04	10.37	-17.98
CN(C)C1=CC=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430285	0	44	0.0	-26.00	362.71	10.02	-15.98
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CSC=N1	REAL300018430286	0	32	0.0	-31.83	295.86	6.98	-24.85
O=C([O-])C(CC1=CC=CC=C1Br)NCC1=CSC=N1	REAL300018430286	1	31	-1.0	-51.39	299.11	5.93	-45.46
CC1=NNC(C)=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430287	0	39	0.0	-28.31	332.56	7.55	-20.76
CC(C)(C)N1C=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=N1	REAL300018430288	0	45	0.0	-30.16	376.11	9.88	-20.28
CN1N=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430289	0	36	0.0	-28.90	311.65	7.56	-21.34
CC(C)C1=NN(C)C=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430290	0	45	0.0	-30.00	378.61	9.69	-20.31
COC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1Cl	REAL300018430291	0	40	0.0	-33.61	357.62	9.87	-23.74
COC1=NC=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430292	0	39	0.0	-32.02	336.40	6.58	-25.44
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=CC2=NC=CC=C12	REAL300018430293	0	41	0.0	-30.00	348.18	10.26	-19.74
CC1=NC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])S1	REAL300018430294	0	35	0.0	-29.72	318.78	7.98	-21.74
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=CC2=C1OCCO2	REAL300018430295	0	42	0.0	-28.60	356.33	9.27	-19.33
CCCOC1=CC=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430296	0	46	0.0	-32.45	387.24	10.97	-21.48
CC(CN1C=NC=N1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430297	0	38	0.0	-36.15	319.84	10.20	-25.95
CC1=C2C=C(C[NH2+]C(CC3=CC=CC=C3Br)C(=O)[O-])C=NC2=NN1	REAL300018430298	0	41	0.0	-42.17	356.46	8.58	-33.59
CC1=NC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=N1	REAL300018430299	0	37	0.0	-31.28	322.71	7.97	-23.31
CCC1=NC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])S1	REAL300018430300	0	38	0.0	-30.04	341.58	8.77	-21.27
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CN=C2C=CC=CN12	REAL300018430301	0	39	0.0	-30.55	340.23	10.49	-20.06
CN(C)C1=NC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])S1	REAL300018430302	0	40	0.0	-29.98	353.46	9.00	-20.98
CC(C)OC1=CC=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430303	0	46	0.0	-31.38	380.56	10.72	-20.66
CC(C)C1=NC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=CS1	REAL300018430304	0	41	0.0	-26.19	362.14	8.97	-17.22
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CSC(C2CC2)=N1	REAL300018430305	0	39	0.0	-31.84	347.70	9.20	-22.64
CCC1=NC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=CS1	REAL300018430306	0	38	0.0	-32.33	341.33	8.52	-23.81
CC(CCC1=CC=CC(F)=C1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430307	0	45	0.0	-28.03	367.65	12.52	-15.51
CC1=CC=CC(CCC(C)[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430308	0	48	0.0	-25.79	382.33	13.17	-12.62
CC1=CC=C(CCC(C)[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1	REAL300018430309	0	48	0.0	-26.15	382.64	13.13	-13.02
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCC(F)(F)CC1	REAL300018430310	0	39	0.0	-25.44	318.08	9.96	-15.48
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CC[NH+](CC2CC2)CC1	REAL300018430311	0	49	1.0	-72.96	379.05	11.43	-61.53
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCN(CC2CC2)CC1	REAL300018430311	1	48	0.0	-25.77	368.43	9.16	-16.61
CC(C)(C)C1=NC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=CS1	REAL300018430312	0	44	0.0	-24.86	377.27	9.36	-15.50
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC2=NC=CN=C2C=C1	REAL300018430313	0	40	0.0	-35.49	348.13	8.44	-27.05
CC(C)(C)C1=NC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])S1	REAL300018430314	0	44	0.0	-28.70	378.08	9.77	-18.93
CC(C)C[NH+]1CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018430315	0	51	1.0	-73.71	388.64	11.26	-62.45
CC(C)CN1CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018430315	1	50	0.0	-31.15	386.36	9.37	-21.78
CC1=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C(C)S1	REAL300018430316	0	39	0.0	-27.13	340.58	10.52	-16.61
CC([NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C1CCCC1	REAL300018430317	0	42	0.0	-30.62	332.20	10.17	-20.45
C#CCOC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1	REAL300018430318	0	42	0.0	-33.98	371.65	10.74	-23.24
CC(C)(C)[NH+]1CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018430319	0	51	1.0	-69.13	376.68	10.63	-58.50
CC(C)(C)N1CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018430319	1	50	0.0	-24.52	371.16	8.95	-15.57
C=CCCC(CC)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430320	0	42	0.0	-30.55	322.67	9.85	-20.70
CCN1C=CN=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430321	0	39	0.0	-33.36	332.98	9.23	-24.13
CCOCC(C)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430322	0	39	0.0	-27.51	323.98	7.74	-19.77
CCCC(CC1=CC=CC=C1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430323	0	48	0.0	-22.45	349.71	11.89	-10.56
CCN1N=C(C)C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1C	REAL300018430324	0	45	0.0	-32.20	377.09	9.71	-22.49
C=CCC(C)C(C)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430325	0	42	0.0	-29.29	332.49	10.00	-19.29
CC(C)CCC1CCCC1[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430326	0	51	0.0	-31.16	391.50	12.12	-19.04
CCCCC1CCCC1[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430327	0	48	0.0	-29.38	370.11	11.24	-18.14
CN1N=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C2=CC=CC=C21	REAL300018430328	0	42	0.0	-33.09	364.33	9.86	-23.23
CN1C=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=N1	REAL300018430329	0	36	0.0	-32.91	314.94	7.74	-25.17
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=C2C=CC=CC2=NN1	REAL300018430330	0	39	0.0	-32.72	341.26	8.55	-24.17
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=NNC2=CC=CC=C21	REAL300018430330	1	39	0.0	-27.09	339.05	8.64	-18.45
CN(C)C1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1F	REAL300018430331	0	44	0.0	-33.53	371.47	9.36	-24.17
CC1=NSC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430332	0	35	0.0	-29.41	319.95	8.47	-20.94
CC(CC1=CSC=C1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430333	0	39	0.0	-28.92	332.94	10.24	-18.68
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1CCCCCCC1	REAL300018430334	0	48	0.0	-29.87	357.06	11.13	-18.74
CC1=CSC(CNC(CC2=CC=CC=C2Br)C(=O)[O-])=N1	REAL300018430335	0	34	-1.0	-49.43	318.95	6.67	-42.76
CC1=CSC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=N1	REAL300018430335	1	35	0.0	-26.19	317.83	7.72	-18.47
CC1=NC=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430336	0	38	0.0	-30.95	323.22	8.65	-22.30
CC(CSC(C)(C)C)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430337	0	45	0.0	-30.60	367.73	10.76	-19.84
CN(C)C1=NC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])N1C	REAL300018430338	0	44	0.0	-32.80	372.66	9.08	-23.72
CC(C)OCC(C)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430339	0	42	0.0	-27.53	344.25	8.50	-19.03
COCC(CC(C)C)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430340	0	45	0.0	-32.03	354.27	8.53	-23.50
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCCOC1	REAL300018430341	0	37	0.0	-33.23	300.40	6.83	-26.40
CC1(C)CCCC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300018430342	0	48	0.0	-31.35	369.40	11.17	-20.18
CC1=CC(N(C)C)=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430343	0	47	0.0	-28.21	376.51	10.83	-17.38
CC1(C)CCCC1[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430344	0	42	0.0	-29.75	328.71	10.34	-19.41
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C2CCCC2=C1	REAL300018430345	0	43	0.0	-28.24	356.08	11.73	-16.51
CC1=CC=CC=C1CC(C)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430346	0	45	0.0	-23.31	351.45	12.00	-11.31
CC1=CC=CC(CC(C)[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430347	0	45	0.0	-32.51	366.77	11.82	-20.69
COC1=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])SC=C1	REAL300018430348	0	37	0.0	-28.38	333.51	8.46	-19.92
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CCC1CCOCC1	REAL300018430349	0	43	0.0	-33.46	346.72	8.60	-24.86
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1CCSCC1	REAL300018430350	0	40	0.0	-33.49	331.84	10.03	-23.46
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1CCCCCC1	REAL300018430351	0	45	0.0	-30.56	346.59	10.82	-19.74
O=C([O-])C(CC1=CC=CC=C1Br)NCC1=NC2=C(CCCC2)S1	REAL300018430352	0	41	-1.0	-54.27	362.33	8.55	-45.72
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=NC2=C(CCCC2)S1	REAL300018430352	1	42	0.0	-26.15	360.59	9.77	-16.38
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=NC=C1Cl	REAL300018430353	0	35	0.0	-26.23	321.58	8.64	-17.59
CC(C)(C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])N1CCOCC1	REAL300018430354	0	48	0.0	-29.20	365.94	6.86	-22.34
CCC([NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C1CCCC1	REAL300018430355	0	45	0.0	-31.13	344.21	10.60	-20.53
CC1=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=NN1C	REAL300018430356	0	39	0.0	-32.45	334.43	8.19	-24.26
CCC1=NC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=N1	REAL300018430357	0	40	0.0	-33.27	347.37	8.54	-24.73
CC1=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=NO1	REAL300018430358	0	35	0.0	-33.48	310.32	8.21	-25.27
CC1=CC(CNC(CC2=CC=CC=C2Br)C(=O)[O-])=NO1	REAL300018430358	1	34	-1.0	-57.74	309.04	7.14	-50.60
CCN1C=NC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430359	0	39	0.0	-28.22	330.17	10.22	-18.00
CC1=NC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])N1C	REAL300018430360	0	39	0.0	-33.31	332.61	8.98	-24.33
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC2=CC=NC=C2C=C1	REAL300018430361	0	41	0.0	-31.91	352.25	10.46	-21.45
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=CC2=NNC=C21	REAL300018430362	0	39	0.0	-31.54	339.51	8.76	-22.78
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=CC2=CNN=C21	REAL300018430363	0	39	0.0	-30.33	339.68	8.75	-21.58
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CN=C2CCCN12	REAL300018430364	0	40	0.0	-33.28	336.59	9.41	-23.87
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C(F)C=N1	REAL300018430365	0	35	0.0	-26.21	311.94	8.06	-18.15
CC1=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])SC=N1	REAL300018430366	0	35	0.0	-29.55	317.90	7.68	-21.87
COC1=CC(F)=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430367	0	40	0.0	-30.72	346.50	9.19	-21.53
CC(CC1=CN=CC=N1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430368	0	40	0.0	-32.24	333.04	8.18	-24.06
CC(C)(C)C1=NC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=N1	REAL300018430369	0	46	0.0	-31.90	385.02	10.02	-21.88
CC1=NOC(CNC(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430370	0	34	-1.0	-42.40	305.39	8.57	-33.83
CC1=NOC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430370	1	35	0.0	-33.68	309.00	8.20	-25.48
CC1=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=CO1	REAL300018430371	0	36	0.0	-26.92	309.58	8.57	-18.35
CC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C(Cl)=C1	REAL300018430372	0	39	0.0	-25.74	347.51	11.17	-14.57
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CCC1=CC=CC(Cl)=C1	REAL300018430373	0	39	0.0	-34.56	352.75	11.25	-23.31
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=NOC=C1	REAL300018430374	0	32	0.0	-33.79	287.05	7.34	-26.45
O=C([O-])C(CC1=CC=CC=C1Br)NCC1=NOC=C1	REAL300018430374	1	31	-1.0	-58.34	287.30	6.25	-52.09
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCCC1C1=CC=CC=C1	REAL300018430375	0	46	0.0	-27.09	360.98	12.58	-14.51
CS(=O)C1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1	REAL300018430376	0	41	0.0	-36.53	363.45	8.58	-27.95
CC(C)CCN1C=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430377	0	49	0.0	-28.30	397.61	12.36	-15.94
CCC1CC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CCO1	REAL300018430378	0	43	0.0	-30.45	343.11	8.56	-21.89
CC(C)C1CC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CCO1	REAL300018430379	0	46	0.0	-25.69	353.08	9.36	-16.33
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C2CCCCC2=C1	REAL300018430380	0	46	0.0	-29.39	376.09	12.55	-16.84
CC(C)CC(C)CC(C)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430381	0	50	0.0	-31.11	382.69	11.54	-19.57
CCC1CCC1[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430382	0	39	0.0	-24.27	302.15	10.13	-14.14
CC1=CC=C(C(C)C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1	REAL300018430383	0	45	0.0	-33.14	371.08	12.08	-21.06
COCC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])O1	REAL300018430384	0	40	0.0	-33.70	349.71	8.07	-25.63
CC(C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C1CCCCC1	REAL300018430385	0	48	0.0	-29.91	366.42	11.26	-18.65
CCC(CC)(CC)C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430386	0	47	0.0	-28.73	349.78	10.55	-18.18
CC1=CN=C(CNC(CC2=CC=CC=C2Br)C(=O)[O-])O1	REAL300018430387	0	34	-1.0	-47.03	310.61	4.47	-42.56
CC1=CNC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=N1	REAL300018430388	0	36	0.0	-28.12	315.72	7.27	-20.85
CCOC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C(C)=C1	REAL300018430389	0	46	0.0	-29.03	379.58	10.90	-18.13
COC1=CC(C)=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430390	0	43	0.0	-26.59	360.81	10.01	-16.58
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1CCC2=CC=CC=C2C1	REAL300018430391	0	46	0.0	-31.35	370.16	12.26	-19.09
CC1=NC(C)=C(CNC(CC2=CC=CC=C2Br)C(=O)[O-])O1	REAL300018430392	0	37	-1.0	-48.18	332.41	5.11	-43.07
CC1=NC(C)=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])O1	REAL300018430392	1	38	0.0	-31.91	331.44	6.21	-25.70
COCC1=CSC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430393	0	40	0.0	-29.83	359.90	8.77	-21.06
CCCC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])S1	REAL300018430394	0	42	0.0	-28.81	366.33	11.45	-17.36
CC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])N=C1	REAL300018430395	0	38	0.0	-32.16	328.49	8.84	-23.32
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=NS1	REAL300018430396	0	32	0.0	-33.29	298.21	7.88	-25.41
CC(C)N1C=CN=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430397	0	42	0.0	-32.72	352.93	9.83	-22.89
CC1=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=CC=C1[N+](=O)[O-]	REAL300018430398	0	41	0.0	-36.68	345.74	11.02	-25.66
COC1=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=CC=C1Cl	REAL300018430399	0	40	0.0	-31.69	357.62	9.87	-21.82
CC1=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=CS1	REAL300018430400	0	36	0.0	-28.94	325.27	9.81	-19.13
COC1=CC=CC(C)=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430401	0	43	0.0	-25.66	359.30	9.81	-15.85
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=C2OC=CC2=CC=C1	REAL300018430402	0	39	0.0	-28.29	340.73	10.39	-17.90
CC1CSCC1[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430403	0	37	0.0	-32.19	304.86	8.69	-23.50
CCC1=NN(C)C=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430404	0	42	0.0	-31.69	353.76	8.92	-22.77
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=NN2CCCCC2=C1	REAL300018430405	0	43	0.0	-28.08	358.97	9.27	-18.81
CCC1=CC=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430406	0	42	0.0	-28.95	354.97	11.45	-17.50
COC1=NC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])S1	REAL300018430407	0	36	0.0	-30.16	330.91	5.68	-24.48
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CC2=CC=C(Cl)C=C2C1	REAL300018430408	0	40	0.0	-27.22	341.55	11.86	-15.36
CC1=NC=CN=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430409	0	37	0.0	-33.45	321.34	6.75	-26.70
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCC2(CC2)CC1	REAL300018430410	0	43	0.0	-26.22	337.20	10.92	-15.30
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC2=C(C=N1)OCCO2	REAL300018430411	0	41	0.0	-28.19	350.01	7.17	-21.02
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1C[C@@H]2CC[C@@H](C2)C1	REAL300018430412	0	43	0.0	-29.86	309.04	10.55	-19.31
CC1=CC=CN2C(C[NH2+]C(CC3=CC=CC=C3Br)C(=O)[O-])=CN=C12	REAL300018430413	0	42	0.0	-29.78	360.36	11.05	-18.73
CCN1N=CN=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430414	0	38	0.0	-26.45	327.76	9.11	-17.34
CCN1N=CN=C1CNC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430414	1	37	-1.0	-48.42	325.66	7.82	-40.60
CN1C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=CN=C1Cl	REAL300018430415	0	36	0.0	-33.80	330.71	8.81	-24.99
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC(C(F)(F)F)=NN1	REAL300018430416	0	36	0.0	-32.01	333.13	7.35	-24.66
CC1=CN=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])N1C	REAL300018430417	0	39	0.0	-34.10	332.39	8.87	-25.23
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC2=C(F)C=CC=C2N1	REAL300018430418	0	40	0.0	-30.18	348.96	9.83	-20.35
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC2=CC=C(F)C=C2N1	REAL300018430419	0	40	0.0	-32.15	351.70	10.07	-22.08
CCOC1=CC=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=N1	REAL300018430420	0	42	0.0	-33.72	362.37	7.65	-26.07
CC1=C(Cl)C=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430421	0	39	0.0	-29.82	339.20	11.03	-18.79
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC2=CC=NC=C2S1	REAL300018430422	0	38	0.0	-29.59	342.68	9.57	-20.02
CC1=CC=CC2=NC=C(C[NH2+]C(CC3=CC=CC=C3Br)C(=O)[O-])N21	REAL300018430423	0	42	0.0	-31.73	347.88	10.64	-21.09
CCC([NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C1CC1(C)C	REAL300018430424	0	45	0.0	-24.26	347.14	10.96	-13.30
C=CCCCCCC(C)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430425	0	48	0.0	-30.99	386.22	12.00	-18.99
C=CCCCCC(C)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430426	0	45	0.0	-31.22	364.73	11.21	-20.01
CC1=CC(Cl)=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430427	0	39	0.0	-28.19	350.22	11.19	-17.00
COCC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1	REAL300018430428	0	43	0.0	-30.34	366.30	9.72	-20.62
COCC(CC(C)(C)C)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430429	0	48	0.0	-27.43	366.14	8.98	-18.45
CC1=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=CC2=CC=CN=C12	REAL300018430430	0	44	0.0	-33.14	372.48	11.17	-21.97
CC(C)C1CCCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300018430431	0	48	0.0	-31.70	369.05	11.03	-20.67
CC1=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])SN=N1	REAL300018430432	0	34	0.0	-31.85	312.57	7.21	-24.64
COC1=C(C)C=NC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1C	REAL300018430433	0	45	0.0	-32.51	376.85	8.74	-23.77
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCCCC12CCCC2	REAL300018430434	0	49	0.0	-23.84	348.53	11.65	-12.19
CCC1CCCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300018430435	0	45	0.0	-23.23	339.57	11.31	-11.92
NC1=C(F)C=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430436	0	38	0.0	-28.00	322.91	8.04	-19.96
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C(C(F)F)C=C1	REAL300018430437	0	39	0.0	-30.47	345.40	10.92	-19.55
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=CC2=C1CCC2	REAL300018430438	0	43	0.0	-28.56	358.60	11.77	-16.79
CN1C=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300018430439	0	38	0.0	-31.37	341.57	9.44	-21.93
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=NC(Cl)=CS1	REAL300018430440	0	32	0.0	-26.74	313.84	7.58	-19.16
COC1=NSC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430441	0	36	0.0	-30.71	330.71	5.97	-24.74
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=NC=CC2=CC=CC=C21	REAL300018430442	0	41	0.0	-26.62	348.90	10.28	-16.34
COC1=CC=CC(Cl)=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430443	0	40	0.0	-25.75	352.80	9.59	-16.16
CC1=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=NN1C	REAL300018430444	0	39	0.0	-28.73	329.20	8.04	-20.69
CCCN1N=C(C)C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1C	REAL300018430445	0	48	0.0	-28.29	395.22	10.35	-17.94
CCOC1CC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C12CCCC2	REAL300018430446	0	50	0.0	-30.87	390.48	10.96	-19.91
CCC([NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C1CCC1	REAL300018430447	0	42	0.0	-30.69	328.13	10.12	-20.57
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CC2CCC(C2)C1	REAL300018430448	0	43	0.0	-23.79	298.38	10.37	-13.42
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCCC12CCCC2	REAL300018430449	0	46	0.0	-30.65	351.10	11.50	-19.15
CCCC(C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C1=CC=CC=C1	REAL300018430450	0	48	0.0	-26.95	385.46	13.12	-13.83
O=C([O-])C(CC1=CC=CC=C1Br)NCC1=CN=C(C2CC2)O1	REAL300018430451	0	38	-1.0	-46.05	337.33	7.65	-38.40
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CN=C(C2CC2)O1	REAL300018430451	1	39	0.0	-32.29	342.06	7.36	-24.93
CC(C)(C)C1CC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300018430452	0	45	0.0	-31.57	354.32	10.57	-21.00
CCOC1=CN=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430453	0	42	0.0	-31.25	358.37	8.42	-22.83
CCOC1=CC(F)=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430454	0	43	0.0	-31.50	372.23	10.25	-21.25
COC1=CC=C(C(C)C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1	REAL300018430455	0	46	0.0	-33.83	376.05	10.40	-23.43
CN1N=C(C2CC2)C=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430456	0	43	0.0	-29.97	365.72	9.73	-20.24
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CC[N@@H+]2CCCC2C1	REAL300018430457	0	46	1.0	-70.84	353.56	10.42	-60.42
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CC[N@H+]2CCCC2C1	REAL300018430457	1	46	1.0	-74.72	348.70	10.57	-64.15
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCC2(CCCCC2)CC1	REAL300018430458	0	52	0.0	-31.64	381.71	11.79	-19.85
CC([NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C(C)C1=CC=CC=C1	REAL300018430459	0	45	0.0	-25.29	355.01	11.96	-13.33
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CC2=C(C1)C1=CC=CC=C1N2	REAL300018430460	0	44	0.0	-33.36	363.70	10.87	-22.49
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=NN1CC1CC1	REAL300018430461	0	43	0.0	-35.55	354.24	9.73	-25.82
CC(CCC1=CC=CN=C1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430462	0	44	0.0	-35.37	364.08	10.43	-24.94
CC(C)C1=CC=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430463	0	45	0.0	-29.49	373.62	11.98	-17.51
CN1N=CN=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430464	0	35	0.0	-36.19	309.66	8.17	-28.02
CN1N=CN=C1CNC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430464	1	34	-1.0	-41.39	309.03	7.18	-34.21
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCC2(CCOCC2)CC1	REAL300018430465	0	50	0.0	-32.65	370.16	9.48	-23.17
COC1=CN=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1C	REAL300018430466	0	42	0.0	-30.39	349.74	8.02	-22.37
NC1=C(Cl)C=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430467	0	38	0.0	-28.30	336.43	8.63	-19.67
CCC1=CNC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=N1	REAL300018430468	0	39	0.0	-26.80	333.34	7.88	-18.92
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC2=CN=CC=C2O1	REAL300018430469	0	38	0.0	-30.70	337.00	8.74	-21.96
CC1=C2C=C(C[NH2+]C(CC3=CC=CC=C3Br)C(=O)[O-])NC2=CC=C1	REAL300018430470	0	43	0.0	-31.22	367.21	10.53	-20.69
CCOC1CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018430471	0	46	0.0	-28.06	361.26	9.81	-18.25
CC1=C(C)NC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=N1	REAL300018430472	0	39	0.0	-27.78	335.47	7.80	-19.98
CC1=CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018430473	0	40	0.0	-30.33	322.43	9.75	-20.58
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCC2(CCCC2)CC1	REAL300018430474	0	49	0.0	-31.51	369.18	11.53	-19.98
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C(C(F)F)N=C1	REAL300018430475	0	38	0.0	-32.14	340.00	8.90	-23.24
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCC2=CC=CC=C2CC1	REAL300018430476	0	46	0.0	-28.30	359.16	12.18	-16.12
CCC1(C)CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018430477	0	48	0.0	-25.18	355.15	11.20	-13.98
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCCC2=CC=CC=C2C1	REAL300018430478	0	46	0.0	-28.83	359.31	12.45	-16.38
CN1C=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C(C(F)F)=N1	REAL300018430479	0	39	0.0	-33.40	335.76	8.32	-25.08
CC([NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C1CCCCCC1	REAL300018430480	0	48	0.0	-31.28	356.10	11.08	-20.20
CCC1(CC)CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018430481	0	51	0.0	-25.79	367.84	11.55	-14.24
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=CC2=C1CCOC2	REAL300018430482	0	44	0.0	-27.29	354.87	9.71	-17.58
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1CC1C1=CC=C(F)C=C1	REAL300018430483	0	43	0.0	-35.04	369.25	12.29	-22.75
CC1CC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300018430484	0	36	0.0	-31.81	294.92	8.71	-23.10
CCCN1N=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430485	0	42	0.0	-29.56	353.59	9.21	-20.35
CC1=CC=C2C=C(C[NH2+]C(CC3=CC=CC=C3Br)C(=O)[O-])NC2=C1	REAL300018430486	0	43	0.0	-30.25	366.66	10.66	-19.59
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=C2CCCN2N=C1	REAL300018430487	0	40	0.0	-34.10	338.55	8.62	-25.48
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=NN2CCCC2=C1	REAL300018430488	0	40	0.0	-28.00	337.11	8.33	-19.67
CC(C)C1CCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300018430489	0	45	0.0	-30.11	352.91	10.73	-19.38
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC2=CC=CN=C2O1	REAL300018430490	0	38	0.0	-31.42	337.02	7.42	-24.00
CC1CCCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018430491	0	45	0.0	-25.31	337.41	10.68	-14.63
CCC1CCCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018430492	0	48	0.0	-25.34	355.93	11.32	-14.02
CC1(C)CCCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018430493	0	48	0.0	-31.91	352.86	10.63	-21.28
CC(C)(C)C1CCCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018430494	0	54	0.0	-33.48	392.71	11.92	-21.56
CC1CC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CCN1C	REAL300018430495	0	44	0.0	-25.02	336.21	7.67	-17.35
CC1CC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC[N@@H+]1C	REAL300018430495	1	45	1.0	-67.54	333.52	10.39	-57.15
CC1CC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC[N@H+]1C	REAL300018430495	1	45	1.0	-73.80	337.74	9.33	-64.47
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC2=CC(F)=CC=C2O1	REAL300018430496	0	39	0.0	-28.90	344.86	10.41	-18.49
CC([NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-])C1CCCO1	REAL300018430497	0	40	0.0	-26.43	321.58	7.80	-18.63
COCC1=CC=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430498	0	43	0.0	-31.32	367.15	9.74	-21.58
CN(C)CC1=NC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=CS1	REAL300018430499	0	43	0.0	-32.78	374.50	6.54	-26.24
CN(C)CC1=NC(CNC(CC2=CC=CC=C2Br)C(=O)[O-])=CS1	REAL300018430499	1	42	-1.0	-57.73	372.05	5.44	-52.29
CC1(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300018430500	0	36	0.0	-29.97	301.78	9.40	-20.57
CC1=CC=C(CC[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1	REAL300018430501	0	42	0.0	-33.65	354.16	11.44	-22.21
CCCCC(C)C(C)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430502	0	47	0.0	-29.42	361.04	10.95	-18.47
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=CC=C1C1CC1	REAL300018430503	0	43	0.0	-28.15	353.60	11.83	-16.32
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CCC1=CC=C(F)C=C1F	REAL300018430504	0	39	0.0	-33.48	347.88	10.83	-22.65
CC1=CC(CC[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=CC(C)=C1	REAL300018430505	0	45	0.0	-34.64	377.72	12.16	-22.48
CC(CCC1=CSC=C1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430506	0	42	0.0	-31.84	355.12	11.00	-20.84
CC(CC1=CN(C)N=C1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430507	0	42	0.0	-36.27	351.37	9.09	-27.18
CN1N=CC2=CC(C[NH2+]C(CC3=CC=CC=C3Br)C(=O)[O-])=CN=C21	REAL300018430508	0	41	0.0	-37.91	358.72	9.09	-28.82
CN1C=C(CCC[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=N1	REAL300018430509	0	42	0.0	-37.24	359.49	9.45	-27.79
CCC1=CN=C(CNC(CC2=CC=CC=C2Br)C(=O)[O-])S1	REAL300018430510	0	37	-1.0	-49.57	340.55	7.66	-41.91
CCC1=CN=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])S1	REAL300018430510	1	38	0.0	-26.28	340.26	8.74	-17.54
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C(F)N=C1	REAL300018430511	0	35	0.0	-35.27	314.65	8.22	-27.05
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCC2COCCC2C1	REAL300018430512	0	47	0.0	-30.20	358.46	9.59	-20.61
CC1(C)CC2(CC([NH2+]C(CC3=CC=CC=C3Br)C(=O)[O-])C2)CO1	REAL300018430513	0	47	0.0	-31.02	369.66	9.18	-21.84
CC1CC2(CC([NH2+]C(CC3=CC=CC=C3Br)C(=O)[O-])C2)CO1	REAL300018430514	0	44	0.0	-35.98	352.77	8.61	-27.37
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCOC2=CC=CC=C2C1	REAL300018430515	0	44	0.0	-26.73	352.85	10.73	-16.00
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCCC2=C(C=CS2)C1	REAL300018430516	0	43	0.0	-26.00	351.19	11.52	-14.48
CN1C=NC2=CC=CC(C[NH2+]C(CC3=CC=CC=C3Br)C(=O)[O-])=C21	REAL300018430517	0	42	0.0	-28.95	344.50	11.58	-17.37
COC1=CC=C(C)C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430518	0	43	0.0	-27.78	355.34	9.75	-18.03
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=NOC(C2CCC2)=C1	REAL300018430519	0	42	0.0	-33.09	358.55	10.31	-22.78
O=C([O-])C(CC1=CC=CC=C1Br)NCC1=NOC(C2CCC2)=C1	REAL300018430519	1	41	-1.0	-57.05	357.27	9.24	-47.81
CC1(C2=CC(C[NH2+]C(CC3=CC=CC=C3Br)C(=O)[O-])=NO2)CC1	REAL300018430520	0	42	0.0	-26.66	361.96	10.09	-16.57
CC1(C2=CC(CNC(CC3=CC=CC=C3Br)C(=O)[O-])=NO2)CC1	REAL300018430520	1	41	-1.0	-51.28	360.79	9.06	-42.22
CCC1=CC=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430521	0	42	0.0	-25.93	340.49	10.98	-14.95
CC1=CC(F)=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430522	0	39	0.0	-28.69	339.90	10.76	-17.93
CC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C(C)=C1C	REAL300018430523	0	45	0.0	-28.34	362.92	11.78	-16.56
CC(C)(C)C1=CC=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430524	0	48	0.0	-23.76	363.64	12.02	-11.74
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CN=C2CCCCCN12	REAL300018430525	0	46	0.0	-33.19	370.46	10.34	-22.85
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CON=C1C1CC1	REAL300018430526	0	39	0.0	-29.86	340.16	9.63	-20.23
CC1=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=CC=C1C1CC1	REAL300018430527	0	46	0.0	-28.78	379.12	12.64	-16.14
CCOC1=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=CC=N1	REAL300018430528	0	42	0.0	-29.94	361.03	7.66	-22.28
CC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1C1CC1	REAL300018430529	0	46	0.0	-27.92	377.00	12.44	-15.48
CC(C)CC1CCCC1[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430530	0	48	0.0	-28.91	363.60	11.46	-17.45
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CC(C2CCC2)C1	REAL300018430531	0	43	0.0	-31.59	346.44	10.75	-20.84
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=NOC(C2CC2)=C1	REAL300018430532	0	39	0.0	-27.04	342.94	9.67	-17.37
O=C([O-])C(CC1=CC=CC=C1Br)NCC1=NOC(C2CC2)=C1	REAL300018430532	1	38	-1.0	-45.52	337.04	10.12	-35.40
CC(C)C1=CC=C(O)C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430533	0	46	0.0	-30.35	382.26	9.24	-21.11
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCC2(CCC2)CC1	REAL300018430534	0	46	0.0	-31.88	356.00	11.07	-20.81
CC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1O	REAL300018430535	0	40	0.0	-29.09	343.18	7.92	-21.17
O=C([O-])C(CC1=CC=CC=C1Br)NCC1=NC(C2CC2)=CS1	REAL300018430536	0	38	-1.0	-50.38	344.25	9.55	-40.83
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=NC(C2CC2)=CS1	REAL300018430536	1	39	0.0	-26.85	349.18	9.28	-17.57
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CN(CC2CC2)N=N1	REAL300018430537	0	42	0.0	-38.88	361.61	8.92	-29.96
O=C([O-])C(CC1=CC=CC=C1Br)NCC1=CN(CC2CC2)N=N1	REAL300018430537	1	41	-1.0	-62.32	361.61	7.89	-54.43
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C2CCOC2=C1	REAL300018430538	0	41	0.0	-29.02	347.10	9.83	-19.19
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=NC2=C(CCCC2)N1	REAL300018430539	0	43	0.0	-33.79	355.02	9.09	-24.70
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C2COCCC2=C1	REAL300018430540	0	44	0.0	-30.25	364.28	9.90	-20.35
CC1=CC=CC(F)=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430541	0	39	0.0	-25.33	336.44	10.47	-14.86
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=CC=C1C1CCC1	REAL300018430542	0	46	0.0	-26.18	366.36	12.10	-14.08
CSC1=CC=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430543	0	40	0.0	-32.83	354.60	10.96	-21.87
CC(C)(C)N1N=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430544	0	45	0.0	-27.19	357.87	9.41	-17.78
CC1(C)C2CC([NH2+]C(CC3=CC=CC=C3Br)C(=O)[O-])CC21	REAL300018430545	0	43	0.0	-32.33	335.62	10.41	-21.92
CC(C)C1=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])N(C)N=C1	REAL300018430546	0	45	0.0	-28.86	376.53	9.42	-19.44
CCN1C=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=N1	REAL300018430547	0	39	0.0	-28.68	338.79	8.51	-20.17
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C(CC2CC2)S1	REAL300018430548	0	43	0.0	-27.75	378.60	12.31	-15.44
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C(OC2CC2)C=C1	REAL300018430549	0	44	0.0	-31.22	372.63	10.99	-20.23
CCCN1C=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=N1	REAL300018430550	0	42	0.0	-28.39	360.29	9.27	-19.12
CC(C)N1C=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=N1	REAL300018430551	0	42	0.0	-26.64	353.64	8.91	-17.73
CC(C)(C)C1=CN=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430552	0	47	0.0	-29.57	384.79	10.56	-19.01
CCC(CC)C(C)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430553	0	44	0.0	-29.00	334.02	10.46	-18.54
CN1C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=NC2=C1CCCC2	REAL300018430554	0	46	0.0	-25.84	374.79	10.69	-15.15
CC1=CC=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=N1	REAL300018430555	0	38	0.0	-32.09	327.81	8.77	-23.32
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC2=CC=CC=C2C=N1	REAL300018430556	0	41	0.0	-31.87	352.40	10.41	-21.46
COC1=NC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=CC=C1C	REAL300018430557	0	42	0.0	-27.32	361.68	7.33	-19.99
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=CC2=C1COCC2	REAL300018430558	0	44	0.0	-28.56	357.99	9.97	-18.59
O=C([O-])C(CC1=CC=CC=C1Br)NCC1=CC2=C(CCCC2)O1	REAL300018430559	0	42	-1.0	-49.65	358.78	9.74	-39.91
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC2=C(CCCC2)O1	REAL300018430559	1	43	0.0	-30.47	356.35	10.84	-19.63
CCC(C)N1N=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430560	0	45	0.0	-30.53	375.69	9.70	-20.83
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CC2CCCCC2C1	REAL300018430561	0	46	0.0	-30.09	354.85	11.16	-18.93
COC1=CC(C)=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=N1	REAL300018430562	0	42	0.0	-28.73	349.22	7.01	-21.72
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=NC2=CC=CC=C2S1	REAL300018430563	0	38	0.0	-28.03	345.05	9.51	-18.52
CC1=NOC(C2CC([NH2+]C(CC3=CC=CC=C3Br)C(=O)[O-])C2)=N1	REAL300018430564	0	41	0.0	-36.07	344.63	7.12	-28.95
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CC(C2CCOCC2)C1	REAL300018430565	0	47	0.0	-31.83	366.93	9.35	-22.48
CCCN1C=NC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430566	0	42	0.0	-30.01	348.86	10.70	-19.31
CCC1=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=NN1CC	REAL300018430567	0	45	0.0	-31.53	371.21	9.90	-21.63
CC(F)(F)C1=CC=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1	REAL300018430568	0	42	0.0	-31.89	365.29	11.54	-20.35
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CC2CCCCCC2C1	REAL300018430569	0	49	0.0	-31.13	365.27	11.61	-19.52
C=CCC1=CC=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430570	0	43	0.0	-27.25	358.37	11.84	-15.41
COCC1=CC=CC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430571	0	43	0.0	-29.03	360.28	9.79	-19.24
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C2CCOCC2=C1	REAL300018430572	0	44	0.0	-29.94	364.29	9.90	-20.04
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC=CC1=CC=NC=C1	REAL300018430573	0	39	0.0	-33.64	337.30	9.52	-24.12
CCN1C=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C(C2CC2)=N1	REAL300018430574	0	46	0.0	-31.64	386.04	10.63	-21.01
CCC1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])N=C1	REAL300018430575	0	41	0.0	-25.39	348.48	9.40	-15.99
CC(C)(C)C1=NOC=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430576	0	44	0.0	-33.79	358.95	9.59	-24.20
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC2=CN=CC=C2C=C1	REAL300018430577	0	41	0.0	-32.59	353.08	10.50	-22.09
CC1=CC2=CC=CC(C[NH2+]C(CC3=CC=CC=C3Br)C(=O)[O-])=C2O1	REAL300018430578	0	42	0.0	-33.97	363.61	11.09	-22.88
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CON=C1C1CCC1	REAL300018430579	0	42	0.0	-30.45	358.11	10.14	-20.31
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=NN1CC(F)F	REAL300018430580	0	39	0.0	-31.83	341.46	8.62	-23.21
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC2=C[NH+]=CC=C2N1	REAL300018430581	0	40	1.0	-66.88	341.29	8.65	-58.23
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=NN(C2CCC2)C=C1	REAL300018430582	0	43	0.0	-26.51	358.78	9.50	-17.01
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=NN(CC(F)F)C=C1	REAL300018430583	0	39	0.0	-30.81	351.78	8.80	-22.01
CC1=CN(C)C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=N1	REAL300018430584	0	39	0.0	-35.14	334.97	9.02	-26.12
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CC2CCCC(C2)C1	REAL300018430585	0	46	0.0	-26.13	338.00	11.01	-15.12
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=NN(C2CCCC2)C=C1	REAL300018430586	0	46	0.0	-26.11	376.37	10.18	-15.93
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=C2OC=CC2=C(F)C=C1	REAL300018430587	0	39	0.0	-33.97	344.35	10.21	-23.76
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC=CC1=CC=CC=C1	REAL300018430588	0	40	0.0	-33.04	344.72	11.40	-21.64
CC1=NN(C2CCC2)C=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430589	0	46	0.0	-29.56	381.21	10.42	-19.14
COC1=CC=CC=C1C=CC[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430590	0	44	0.0	-34.94	371.80	10.73	-24.21
CC(C)(C)N1CCCC([NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300018430591	0	50	0.0	-23.85	368.71	8.74	-15.11
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C(CF)C=C1	REAL300018430592	0	39	0.0	-30.75	339.22	10.81	-19.94
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=C2SC=CC2=C1	REAL300018430593	0	39	0.0	-29.92	348.16	11.36	-18.56
CC(CC1=CN(C)N=C1)[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430594	0	42	0.0	-36.27	351.37	9.09	-27.18
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CC2CC=CCC2C1	REAL300018430595	0	44	0.0	-26.44	339.78	11.41	-15.03
C=CCN1C=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=N1	REAL300018430596	0	40	0.0	-31.45	351.53	9.17	-22.28
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC2=NNC=C2C=C1	REAL300018430597	0	39	0.0	-37.90	340.62	8.65	-29.25
CCC(C)C1=CC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=C1	REAL300018430598	0	48	0.0	-28.20	389.90	12.58	-15.62
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCC2(C1)CCOCC2	REAL300018430599	0	47	0.0	-32.33	361.21	9.19	-23.14
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]CC1=CC=CC2=C1CCCC2	REAL300018430600	0	46	0.0	-27.68	368.94	12.30	-15.38
CC1=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C=CC2=CC=CC=C12	REAL300018430601	0	45	0.0	-27.63	363.74	12.42	-15.21
CCCN1N=CC(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])=C1C	REAL300018430602	0	45	0.0	-32.48	375.93	9.84	-22.64
O=C([O-])C(CC1=CC=CC=C1Br)[NH2+]C1CCC1CC1=CC=CC=C1	REAL300018430603	0	46	0.0	-24.24	359.12	13.02	-11.22
CCCN1N=C(C)C=C1C[NH2+]C(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300018430604	0	45	0.0	-29.66	375.53	9.80	-19.86
CN1C=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])C(C2CCC2)=N1	REAL300018430605	0	46	0.0	-32.54	384.80	10.35	-22.19
CC(C)(C)C1=NC=C(CNC(CC2=CC=CC=C2Br)C(=O)[O-])O1	REAL300018430606	0	43	-1.0	-45.62	367.66	7.88	-37.74
CC(C)(C)C1=NC=C(C[NH2+]C(CC2=CC=CC=C2Br)C(=O)[O-])O1	REAL300018430606	1	44	0.0	-31.74	372.59	7.55	-24.19
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])C=C1	REAL300018430607	0	49	0.0	-76.90	384.59	10.58	-66.32
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=C(C(=O)[O-])C=C1	REAL300018430607	1	48	-1.0	-50.76	381.54	9.21	-41.55
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1	REAL300018430608	0	55	-1.0	-57.16	438.98	11.61	-45.55
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1	REAL300018430608	1	56	0.0	-59.85	440.70	13.09	-46.76
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC(C(=O)[O-])=C(C)O1	REAL300018430609	0	48	-1.0	-50.43	382.55	8.17	-42.26
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC(C(=O)[O-])=C(C)O1	REAL300018430609	1	49	0.0	-66.41	385.60	9.55	-56.86
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=C(C(=O)[O-])OC=C1	REAL300018430610	0	46	0.0	-45.22	362.28	8.84	-36.38
COC1=CC=C(C(C)(C)C)C=C1CNCC1=C(C(=O)[O-])OC=C1	REAL300018430610	1	45	-1.0	-55.61	362.22	7.32	-48.29
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]C1CCN(CC(=O)[O-])CC1	REAL300018430611	0	54	0.0	-62.41	396.93	7.83	-54.58
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC(C(=O)[O-])=CO1	REAL300018430612	0	45	-1.0	-49.84	364.57	7.45	-42.39
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC(C(=O)[O-])=CO1	REAL300018430612	1	46	0.0	-66.78	367.62	8.82	-57.96
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]C1CCC(C(=O)[O-])CC1	REAL300018430613	0	52	0.0	-64.13	383.70	9.97	-54.16
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CN(CC(=O)[O-])N=N1	REAL300018430614	0	47	-1.0	-49.28	379.56	5.92	-43.36
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018430615	0	45	-1.0	-51.16	364.30	7.70	-43.46
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018430615	1	46	0.0	-66.02	367.40	9.08	-56.94
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=C(C(=O)[O-])O1	REAL300018430616	0	45	-1.0	-51.16	364.30	7.70	-43.46
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018430616	1	46	0.0	-66.02	367.40	9.08	-56.94
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CCC(C)(C)C(=O)[O-]	REAL300018430617	0	51	0.0	-59.28	380.05	9.37	-49.91
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018430618	0	55	-1.0	-50.91	441.44	11.05	-39.86
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018430618	1	56	0.0	-78.28	444.48	12.43	-65.85
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018430619	0	55	-1.0	-50.91	441.44	11.05	-39.86
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018430619	1	56	0.0	-78.28	444.48	12.43	-65.85
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]C1CCC(C(=O)[O-])CC1	REAL300018430620	0	52	0.0	-64.13	383.70	9.97	-54.16
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=CC(C(=O)[O-])=C1	REAL300018430621	0	49	0.0	-70.29	384.60	10.57	-59.72
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=CC(C(=O)[O-])=C1	REAL300018430621	1	48	-1.0	-52.14	381.54	9.20	-42.94
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CN(C2=CC=CC=C2)N=C1C(=O)[O-]	REAL300018430622	0	56	0.0	-49.74	439.34	11.81	-37.93
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CN(C2=CC=CC=C2)N=C1C(=O)[O-]	REAL300018430622	1	55	-1.0	-64.11	438.80	10.36	-53.75
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC(C(=O)[O-])=NN1	REAL300018430623	0	45	-1.0	-53.41	362.89	5.63	-47.78
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC(C(=O)[O-])=NN1	REAL300018430623	1	46	0.0	-76.04	365.96	7.02	-69.02
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300018430624	0	59	0.0	-78.67	459.74	12.40	-66.27
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300018430624	1	58	-1.0	-49.91	457.99	10.91	-39.00
COC1=CC=C(C(C)(C)C)C=C1CNC1CC[NH+](CCCC(=O)[O-])CC1	REAL300018430625	0	60	0.0	-54.24	440.48	10.14	-44.10
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]C1CC[NH+](CCCC(=O)[O-])CC1	REAL300018430625	1	61	1.0	-111.41	441.76	11.34	-100.07
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=C(C)N(CCC(=O)[O-])N=C1C	REAL300018430626	0	58	0.0	-68.86	447.92	10.28	-58.58
COC1=CC=C(C(C)(C)C)C=C1CNCC1=C(C)N(CCC(=O)[O-])N=C1C	REAL300018430626	1	57	-1.0	-46.48	447.18	8.83	-37.65
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=C(OCC(=O)[O-])C=C1	REAL300018430627	0	53	0.0	-74.77	415.57	10.86	-63.91
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=C(OCC(=O)[O-])C=C1	REAL300018430627	1	52	-1.0	-47.94	412.56	9.48	-38.46
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=C(OCC(=O)[O-])C=C1	REAL300018430628	0	53	0.0	-74.77	415.57	10.86	-63.91
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=C(OCC(=O)[O-])C=C1	REAL300018430628	1	52	-1.0	-47.94	412.56	9.48	-38.46
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CSC(C(=O)[O-])=C1	REAL300018430629	0	46	0.0	-66.30	375.09	9.63	-56.67
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CSC(C(=O)[O-])=C1	REAL300018430629	1	45	-1.0	-49.22	373.36	8.16	-41.06
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]C1CCC(CC(=O)[O-])CC1	REAL300018430630	0	55	0.0	-63.07	400.77	10.59	-52.48
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC(C(=O)[O-])=NO1	REAL300018430631	0	44	-1.0	-50.46	358.74	6.73	-43.73
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=CC(C(=O)[O-])=N1	REAL300018430632	0	47	-1.0	-56.76	377.37	7.37	-49.39
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=CC(C(=O)[O-])=N1	REAL300018430632	1	48	0.0	-65.18	380.43	8.75	-56.43
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC(C(=O)[O-])=NO1	REAL300018430633	0	44	-1.0	-50.46	358.74	6.73	-43.73
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]C(C)C1CC1C(=O)[O-]	REAL300018430634	0	49	0.0	-31.03	362.77	10.03	-21.00
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]C1CC(CC(=O)[O-])C1	REAL300018430635	0	49	0.0	-57.28	372.43	9.61	-47.67
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=C(OC(C)C(=O)[O-])C=C1	REAL300018430636	0	56	0.0	-75.73	433.53	11.45	-64.28
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=C(OC(C)C(=O)[O-])C=C1	REAL300018430636	1	55	-1.0	-48.49	430.43	10.08	-38.41
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=C2C=C(C(=O)[O-])OC2=C(OC)C=C1	REAL300018430637	0	56	0.0	-75.78	443.18	10.58	-65.20
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]C1CCC(C(=O)[O-])C(C)C1	REAL300018430638	0	55	0.0	-65.83	393.89	10.20	-55.63
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=C(C=CC(=O)[O-])O1	REAL300018430639	0	49	-1.0	-54.86	398.79	7.30	-47.56
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=C(C=CC(=O)[O-])O1	REAL300018430639	1	50	0.0	-76.55	401.85	8.67	-67.88
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]C1CCCC(C(F)(F)C(=O)[O-])C1	REAL300018430640	0	55	0.0	-61.52	413.68	10.77	-50.75
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]C1CCC(C(F)(F)C(=O)[O-])C1	REAL300018430641	0	52	0.0	-60.36	397.35	10.27	-50.09
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=C(C)OC(C(=O)[O-])=C1	REAL300018430642	0	49	0.0	-69.14	386.35	9.73	-59.41
COC1=CC=C(C(C)(C)C)C=C1CNCC1=C(C)OC(C(=O)[O-])=C1	REAL300018430642	1	48	-1.0	-50.72	386.66	8.22	-42.50
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC(C)=C(C(=O)[O-])O1	REAL300018430643	0	48	-1.0	-52.23	382.27	8.29	-43.94
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC(C)=C(C(=O)[O-])O1	REAL300018430643	1	49	0.0	-66.23	385.32	9.67	-56.56
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300018430644	0	49	0.0	-76.37	397.11	10.97	-65.40
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300018430644	1	48	-1.0	-49.67	395.33	9.49	-40.18
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]C(C)CC(C)(C)CC(=O)[O-]	REAL300018430645	0	57	0.0	-55.19	402.74	10.88	-44.31
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]C1CCC(CC(=O)[O-])C1C	REAL300018430646	0	55	0.0	-61.78	400.83	10.55	-51.23
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]C1CC(C)(C(=O)[O-])C1	REAL300018430647	0	49	0.0	-56.81	371.31	9.32	-47.49
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])C=C1C(F)(F)F	REAL300018430648	0	52	0.0	-70.37	413.03	11.64	-58.73
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=C(C(=O)[O-])C=C1C(F)(F)F	REAL300018430648	1	51	-1.0	-48.34	412.37	10.62	-37.72
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CN(C)N=C1C(=O)[O-]	REAL300018430649	0	49	0.0	-54.39	384.50	8.41	-45.98
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CN(C)N=C1C(=O)[O-]	REAL300018430649	1	48	-1.0	-63.54	384.08	6.90	-56.64
CCC1=C(C(=O)[O-])C=C(CNCC2=CC(C(C)(C)C)=CC=C2OC)O1	REAL300018430650	0	51	-1.0	-51.08	404.03	8.95	-42.13
CCC1=C(C(=O)[O-])C=C(C[NH2+]CC2=CC(C(C)(C)C)=CC=C2OC)O1	REAL300018430650	1	52	0.0	-66.88	407.09	10.33	-56.55
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]C1CCCC(CCCC(=O)[O-])C1	REAL300018430651	0	61	0.0	-64.37	438.18	12.33	-52.04
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]C(C)CCCC(C)(C)C(=O)[O-]	REAL300018430652	0	60	0.0	-66.74	436.42	11.51	-55.23
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=C(C(=O)[O-])C=N1	REAL300018430653	0	47	-1.0	-47.16	377.98	7.26	-39.90
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])C=N1	REAL300018430653	1	48	0.0	-67.04	379.70	8.75	-58.29
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]C1CC(C(=O)[O-])(C2=CC=CC=C2)C1	REAL300018430654	0	56	0.0	-56.73	423.80	12.03	-44.70
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC(C(=O)[O-])=NN1C	REAL300018430655	0	48	-1.0	-59.06	384.69	6.77	-52.29
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC(C(=O)[O-])=NN1C	REAL300018430655	1	49	0.0	-80.47	386.42	8.24	-72.23
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=C(CCC(=O)[O-])O1	REAL300018430656	0	51	-1.0	-45.71	407.62	8.97	-36.74
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=C(CCC(=O)[O-])O1	REAL300018430656	1	52	0.0	-66.31	409.36	10.46	-55.85
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=C(F)C(C(=O)[O-])=C1	REAL300018430657	0	49	0.0	-73.41	389.13	10.60	-62.81
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=C(F)C(C(=O)[O-])=C1	REAL300018430657	1	48	-1.0	-53.34	387.37	9.13	-44.21
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]C1CC(CCC(=O)[O-])C1	REAL300018430658	0	52	0.0	-63.36	394.37	10.39	-52.97
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC2=C(S1)SC(C(=O)[O-])=C2	REAL300018430659	0	49	0.0	-77.62	412.79	11.27	-66.35
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CN2N=CC(C(=O)[O-])=C2N=C1	REAL300018430660	0	50	-1.0	-61.54	405.62	8.05	-53.49
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CN2N=CC(C(=O)[O-])=C2N=C1	REAL300018430660	1	51	0.0	-95.00	407.39	9.53	-85.47
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])N=C1	REAL300018430661	0	48	0.0	-79.36	380.29	8.78	-70.58
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=C(C(=O)[O-])N=C1	REAL300018430661	1	47	-1.0	-53.25	378.53	7.31	-45.94
COC1=CC=C(C(C)(C)C)C=C1CNCC1=C(F)C=C(C(=O)[O-])C=C1F	REAL300018430662	0	48	-1.0	-42.76	392.07	9.25	-33.51
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CN=C2C=CC(C(=O)[O-])=CN12	REAL300018430663	0	52	0.0	-58.64	411.40	11.00	-47.64
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CN=C2C=CC(C(=O)[O-])=CN12	REAL300018430663	1	51	-1.0	-46.43	408.35	9.61	-36.82
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CN=C(C(=O)[O-])C=C1C	REAL300018430664	0	51	0.0	-79.95	396.28	9.34	-70.61
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CN=C(C(=O)[O-])C=C1C	REAL300018430664	1	50	-1.0	-54.08	392.65	8.01	-46.07
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]C[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300018430665	0	52	0.0	-65.58	387.75	10.21	-55.37
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=CN2C(C(=O)[O-])=CN=C12	REAL300018430666	0	52	0.0	-74.97	410.19	10.29	-64.68
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=CN2C(C(=O)[O-])=CN=C12	REAL300018430666	1	51	-1.0	-54.67	408.50	8.81	-45.86
COC1=CC=C(C(C)(C)C)C=C1CNCC1=NN([C@H]2C[C@H](C(=O)[O-])C2)C=C1	REAL300018430667	0	55	-1.0	-45.78	429.75	8.68	-37.10
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1	REAL300018430668	0	55	-1.0	-50.92	429.39	9.09	-41.83
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1	REAL300018430668	1	56	0.0	-76.53	431.63	10.48	-66.05
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018430669	0	52	0.0	-68.62	423.64	11.57	-57.05
COC1=CC=C(C(C)(C)C)C=C1CNCC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018430669	1	51	-1.0	-47.35	420.24	10.18	-37.17
COC1=CC=C(C(C)(C)C)C=C1C[NH2+]CC1=CC(C(=O)[O-])=CC=C1O	REAL300018430670	0	50	0.0	-66.51	392.15	7.98	-58.53
O=C([O-])C1=CC=C(C[NH2+]CCC2=CC=C(Cl)C=C2Br)C=C1	REAL300018430671	0	36	0.0	-83.04	336.74	10.59	-72.45
CC1=C(C(=O)[O-])C=C(C[NH2+]CCC2=CC=C(Cl)C=C2Br)O1	REAL300018430672	0	36	0.0	-72.33	337.79	9.56	-62.77
O=C([O-])C1=C(C[NH2+]CCC2=CC=C(Cl)C=C2Br)C=CO1	REAL300018430673	0	33	0.0	-50.13	314.47	8.85	-41.28
O=C([O-])CN1CCC([NH2+]CCC2=CC=C(Cl)C=C2Br)CC1	REAL300018430674	0	41	0.0	-69.18	349.16	7.82	-61.36
O=C([O-])C1=COC(C[NH2+]CCC2=CC=C(Cl)C=C2Br)=C1	REAL300018430675	0	33	0.0	-72.72	319.80	8.83	-63.89
O=C([O-])C1CCC([NH2+]CCC2=CC=C(Cl)C=C2Br)CC1	REAL300018430676	0	39	0.0	-73.58	335.91	9.97	-63.61
O=C([O-])CN1C=C(C[NH2+]CCC2=CC=C(Cl)C=C2Br)N=N1	REAL300018430677	0	35	0.0	-70.37	333.48	7.42	-62.95
O=C([O-])CN1C=C(CNCCC2=CC=C(Cl)C=C2Br)N=N1	REAL300018430677	1	34	-1.0	-48.56	330.32	6.05	-42.51
O=C([O-])C1=CC=C(C[NH2+]CCC2=CC=C(Cl)C=C2Br)O1	REAL300018430678	0	33	0.0	-71.34	319.55	9.08	-62.26
O=C([O-])C1=CC=C(C[NH2+]CCC2=CC=C(Cl)C=C2Br)O1	REAL300018430679	0	33	0.0	-71.34	319.55	9.08	-62.26
CC(C)(CC[NH2+]CCC1=CC=C(Cl)C=C1Br)C(=O)[O-]	REAL300018430680	0	38	0.0	-65.46	331.69	9.36	-56.10
O=C([O-])C1CCC([NH2+]CCC2=CC=C(Cl)C=C2Br)CC1	REAL300018430681	0	39	0.0	-73.58	335.91	9.97	-63.61
O=C([O-])C1=CC=CC(C[NH2+]CCC2=CC=C(Cl)C=C2Br)=C1	REAL300018430682	0	36	0.0	-76.68	336.74	10.58	-66.10
O=C([O-])C1=NNC(C[NH2+]CCC2=CC=C(Cl)C=C2Br)=C1	REAL300018430683	0	33	0.0	-81.94	318.14	7.03	-74.91
O=C([O-])COC1=CC=C(C[NH2+]CCC2=CC=C(Cl)C=C2Br)C=C1	REAL300018430684	0	40	0.0	-80.88	367.80	10.87	-70.01
O=C([O-])COC1=CC=C(C[NH2+]CCC2=CC=C(Cl)C=C2Br)C=C1	REAL300018430685	0	40	0.0	-80.88	367.80	10.87	-70.01
O=C([O-])C1=CC(C[NH2+]CCC2=CC=C(Cl)C=C2Br)=CS1	REAL300018430686	0	33	0.0	-71.82	327.27	9.64	-62.18
O=C([O-])CC1CCC([NH2+]CCC2=CC=C(Cl)C=C2Br)CC1	REAL300018430687	0	42	0.0	-72.50	352.99	10.58	-61.92
O=C([O-])C1=NOC(C[NH2+]CCC2=CC=C(Cl)C=C2Br)=C1	REAL300018430688	0	32	0.0	-78.79	313.96	8.13	-70.66
O=C([O-])C1=CC=CC(C[NH2+]CCC2=CC=C(Cl)C=C2Br)=N1	REAL300018430689	0	35	0.0	-69.83	332.58	8.76	-61.07
O=C([O-])C1=NOC(C[NH2+]CCC2=CC=C(Cl)C=C2Br)=C1	REAL300018430690	0	32	0.0	-78.79	313.96	8.13	-70.66
CC([NH2+]CCC1=CC=C(Cl)C=C1Br)C1CC1C(=O)[O-]	REAL300018430691	0	36	0.0	-65.04	320.71	9.53	-55.51
O=C([O-])CC1CC([NH2+]CCC2=CC=C(Cl)C=C2Br)C1	REAL300018430692	0	36	0.0	-68.28	323.62	9.55	-58.73
CC1CC([NH2+]CCC2=CC=C(Cl)C=C2Br)CCC1C(=O)[O-]	REAL300018430693	0	42	0.0	-73.23	344.51	10.16	-63.07
O=C([O-])C=CC1=CC=C(C[NH2+]CCC2=CC=C(Cl)C=C2Br)O1	REAL300018430694	0	37	0.0	-82.34	354.04	8.67	-73.67
O=C([O-])C(F)(F)C1CCC([NH2+]CCC2=CC=C(Cl)C=C2Br)C1	REAL300018430695	0	39	0.0	-67.62	349.52	10.27	-57.35
CC1=C(C[NH2+]CCC2=CC=C(Cl)C=C2Br)C=C(C(=O)[O-])O1	REAL300018430696	0	36	0.0	-75.13	338.54	9.74	-65.39
CC1=C(C(=O)[O-])OC(C[NH2+]CCC2=CC=C(Cl)C=C2Br)=C1	REAL300018430697	0	36	0.0	-71.60	337.52	9.68	-61.92
CC(CC(C)(C)CC(=O)[O-])[NH2+]CCC1=CC=C(Cl)C=C1Br	REAL300018430698	0	44	0.0	-62.55	354.98	10.88	-51.67
CC1C(CC(=O)[O-])CCC1[NH2+]CCC1=CC=C(Cl)C=C1Br	REAL300018430699	0	42	0.0	-70.96	357.45	10.65	-60.31
CC1(C(=O)[O-])CC([NH2+]CCC2=CC=C(Cl)C=C2Br)C1	REAL300018430700	0	36	0.0	-65.02	316.73	9.64	-55.38
CN1C=C(C[NH2+]CCC2=CC=C(Cl)C=C2Br)C(C(=O)[O-])=N1	REAL300018430701	0	36	0.0	-59.00	336.68	8.42	-50.58
CCC1=C(C(=O)[O-])C=C(C[NH2+]CCC2=CC=C(Cl)C=C2Br)O1	REAL300018430702	0	39	0.0	-72.81	359.26	10.34	-62.47
CC(CCCC(C)(C)C(=O)[O-])[NH2+]CCC1=CC=C(Cl)C=C1Br	REAL300018430703	0	47	0.0	-74.02	388.64	11.51	-62.51
O=C([O-])C1=CC=C(C[NH2+]CCC2=CC=C(Cl)C=C2Br)N=C1	REAL300018430704	0	35	0.0	-72.71	331.87	8.76	-63.95
CN1N=C(C(=O)[O-])C=C1C[NH2+]CCC1=CC=C(Cl)C=C1Br	REAL300018430705	0	36	0.0	-86.25	338.59	8.25	-78.00
O=C([O-])CCC1=CC=C(C[NH2+]CCC2=CC=C(Cl)C=C2Br)O1	REAL300018430706	0	39	0.0	-72.17	361.54	10.47	-61.70
O=C([O-])C1=CC(C[NH2+]CCC2=CC=C(Cl)C=C2Br)=CC=C1F	REAL300018430707	0	36	0.0	-82.72	341.29	10.61	-72.11
O=C([O-])CCC1CC([NH2+]CCC2=CC=C(Cl)C=C2Br)C1	REAL300018430708	0	39	0.0	-68.61	346.56	10.40	-58.21
O=C([O-])C1=CC=C(C[NH2+]CCC2=CC=C(Cl)C=C2Br)C=N1	REAL300018430709	0	35	0.0	-85.20	332.45	8.79	-76.41
CC1=CC(C(=O)[O-])=NC=C1C[NH2+]CCC1=CC=C(Cl)C=C1Br	REAL300018430710	0	38	0.0	-85.21	347.67	9.41	-75.80
O=C([O-])[C@@H]1CC[C@H](C[NH2+]CCC2=CC=C(Cl)C=C2Br)C1	REAL300018430711	0	39	0.0	-75.71	341.29	10.23	-65.48
O=C([O-])C1=CC=C(O)C(C[NH2+]CCC2=CC=C(Cl)C=C2Br)=C1	REAL300018430712	0	37	0.0	-74.27	344.32	7.98	-66.29
C[C@@H]([NH2+]CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1)C1=CC=C(F)C=C1	REAL300018430713	0	43	0.0	-66.32	357.93	12.03	-54.29
C[C@@H](NCC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1)C1=CC=C(F)C=C1	REAL300018430713	1	42	-1.0	-56.05	358.01	10.91	-45.14
C[C@@H]([NH2+]CC1=CC=CC=C1OCC1=CC=C(C(=O)[O-])C=C1)C1=CC=C(F)C=C1	REAL300018430714	0	50	0.0	-75.04	411.67	12.87	-62.17
C[C@@H](NCC1=CC=CC=C1OCC1=CC=C(C(=O)[O-])C=C1)C1=CC=C(F)C=C1	REAL300018430714	1	49	-1.0	-51.22	411.93	11.74	-39.48
C[C@@H]([NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1)C1=CC=C(F)C=C1	REAL300018430715	0	43	0.0	-86.03	361.68	11.37	-74.66
C[C@@H](NCC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1)C1=CC=C(F)C=C1	REAL300018430715	1	42	-1.0	-50.24	361.41	10.25	-39.99
C[C@@H]([NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1)C1=CC=C(F)C=C1	REAL300018430716	0	43	0.0	-86.03	361.68	11.37	-74.66
C[C@@H](NCC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1)C1=CC=C(F)C=C1	REAL300018430716	1	42	-1.0	-50.24	361.41	10.25	-39.99
C[C@@H]([NH2+]CC1=CN(C2=CC=CC=C2)N=C1C(=O)[O-])C1=CC=C(F)C=C1	REAL300018430717	0	43	0.0	-56.65	356.53	10.74	-45.91
C[C@@H](NCC1=CN(C2=CC=CC=C2)N=C1C(=O)[O-])C1=CC=C(F)C=C1	REAL300018430717	1	42	-1.0	-56.35	356.50	9.62	-46.73
CC1=CC(C[NH2+][C@H](C)C2=CC=C(F)C=C2)=CC(C)=C1OCC(=O)[O-]	REAL300018430718	0	46	0.0	-86.00	376.92	11.33	-74.67
C[C@@H]([NH2+]C1CC[NH+](CCCC(=O)[O-])CC1)C1=CC=C(F)C=C1	REAL300018430719	0	48	1.0	-120.59	358.72	10.25	-110.34
C[C@@H](NC1CC[NH+](CCCC(=O)[O-])CC1)C1=CC=C(F)C=C1	REAL300018430719	1	47	0.0	-56.22	360.97	9.31	-46.91
C[C@@H]([NH2+]C1CCN(CCCC(=O)[O-])CC1)C1=CC=C(F)C=C1	REAL300018430719	1	47	0.0	-73.10	356.74	8.06	-65.04
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+][C@H](C)C1=CC=C(F)C=C1	REAL300018430720	0	45	0.0	-75.43	365.08	9.23	-66.20
CC1=NN(CCC(=O)[O-])C(C)=C1CN[C@H](C)C1=CC=C(F)C=C1	REAL300018430720	1	44	-1.0	-45.67	365.19	8.10	-37.57
C[C@@H]([NH2+]CC1=CC=C(OCC(=O)[O-])C=C1)C1=CC=C(F)C=C1	REAL300018430721	0	40	0.0	-81.87	332.80	9.80	-72.07
C[C@@H]([NH2+]CC1=CC=C(OCC(=O)[O-])C=C1)C1=CC=C(F)C=C1	REAL300018430722	0	40	0.0	-81.87	332.80	9.80	-72.07
CC(OC1=CC=C(C[NH2+][C@H](C)C2=CC=C(F)C=C2)C=C1)C(=O)[O-]	REAL300018430723	0	43	0.0	-82.85	350.68	10.40	-72.45
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+][C@H](C)C2=CC=C(F)C=C2)C=C1	REAL300018430724	0	43	0.0	-80.99	360.33	9.52	-71.47
C[C@@H]([NH2+]C1CCCC(C(F)(F)C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300018430725	0	42	0.0	-70.40	331.25	9.62	-60.78
C[C@@H]([NH2+]C1CCC(C(F)(F)C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300018430726	0	39	0.0	-67.33	313.14	9.11	-58.22
C[C@@H]([NH2+]CC1=CC=C(C(=O)[O-])C(Cl)=C1)C1=CC=C(F)C=C1	REAL300018430727	0	36	0.0	-83.09	314.26	9.91	-73.18
C[C@@H]([NH2+]CC1=CC=C(C(=O)[O-])C=C1C(F)(F)F)C1=CC=C(F)C=C1	REAL300018430728	0	39	0.0	-77.94	330.36	10.57	-67.37
CC1=CC(Br)=C(OCC(=O)[O-])C(C[NH2+][C@H](C)C2=CC=C(F)C=C2)=C1	REAL300018430729	0	43	0.0	-59.11	374.60	11.17	-47.94
CC1=CC(Br)=C(OCC(=O)[O-])C(CN[C@H](C)C2=CC=C(F)C=C2)=C1	REAL300018430729	1	42	-1.0	-52.30	374.66	10.04	-42.26
C[C@@H]([NH2+]CC1=CC=C(C(=O)[O-])C(Br)=C1)C1=CC=C(F)C=C1	REAL300018430730	0	36	0.0	-81.70	317.99	10.01	-71.69
C[C@@H]([NH2+]C1CCCC(CCCC(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300018430731	0	48	0.0	-68.79	355.93	11.21	-57.58
C[C@@H]([NH2+]CC1=CN(CC(=O)[O-])N=C1C1=CC=CC=C1)C1=CC=C(F)C=C1	REAL300018430732	0	46	0.0	-73.60	381.20	11.08	-62.52
C[C@@H]([NH2+]C1CC(C(=O)[O-])(C2=CC=CC=C2)C1)C1=CC=C(F)C=C1	REAL300018430733	0	43	0.0	-55.61	338.24	10.89	-44.72
C[C@@H]([NH2+]CC1=CC2=C(S1)SC(C(=O)[O-])=C2)C1=CC=C(F)C=C1	REAL300018430734	0	36	0.0	-84.91	329.99	10.19	-74.72
C[C@@H]([NH2+]CC1=CN2N=CC(C(=O)[O-])=C2N=C1)C1=CC=C(F)C=C1	REAL300018430735	0	38	0.0	-102.31	324.56	8.47	-93.84
C[C@@H](NCC1=CN2N=CC(C(=O)[O-])=C2N=C1)C1=CC=C(F)C=C1	REAL300018430735	1	37	-1.0	-62.55	324.28	7.36	-55.19
CC(OC1=CC=C(Cl)C=C1C[NH2+][C@H](C)C1=CC=C(F)C=C1)C(=O)[O-]	REAL300018430736	0	43	0.0	-54.03	365.88	10.92	-43.11
CC(OC1=CC=C(Cl)C=C1CN[C@H](C)C1=CC=C(F)C=C1)C(=O)[O-]	REAL300018430736	1	42	-1.0	-46.52	365.89	9.79	-36.73
C[C@@H](NCC1=C(F)C=C(C(=O)[O-])C=C1F)C1=CC=C(F)C=C1	REAL300018430737	0	35	-1.0	-41.75	312.39	8.44	-33.31
C[C@@H]([NH2+]CC1=C(F)C=C(C(=O)[O-])C=C1F)C1=CC=C(F)C=C1	REAL300018430737	1	36	0.0	-66.88	312.32	9.57	-57.31
C[C@@H]([NH2+]CC1=CN=C2C=CC(C(=O)[O-])=CN12)C1=CC=C(F)C=C1	REAL300018430738	0	39	0.0	-66.32	328.60	9.92	-56.40
C[C@@H]([NH2+]CC1=CN=C2C(Br)=CC(C(=O)[O-])=CN12)C1=CC=C(F)C=C1	REAL300018430739	0	39	0.0	-67.76	349.90	10.49	-57.27
C[C@@H](NCC1=CN=C2C(Br)=CC(C(=O)[O-])=CN12)C1=CC=C(F)C=C1	REAL300018430739	1	38	-1.0	-43.31	349.98	9.38	-33.93
C[C@@H]([NH2+]CC1=CC=CN2C(C(=O)[O-])=CN=C12)C1=CC=C(F)C=C1	REAL300018430740	0	39	0.0	-83.36	327.44	9.24	-74.12
C[C@@H]([NH2+]CC1=CC=CC(C(=O)[O-])=C1Br)C1=CC=C(F)C=C1	REAL300018430741	0	36	0.0	-68.53	312.96	9.93	-58.60
C[C@@H](NCC1=CC=CC(C(=O)[O-])=C1Br)C1=CC=C(F)C=C1	REAL300018430741	1	35	-1.0	-51.13	314.87	8.77	-42.36
C[C@@H](NCC1=NN([C@H]2C[C@H](C(=O)[O-])C2)C=C1)C1=CC=C(F)C=C1	REAL300018430742	0	42	-1.0	-45.22	348.34	8.00	-37.22
C[C@@H]([NH2+]CC1=NN([C@H]2C[C@H](C(=O)[O-])C2)C=C1)C1=CC=C(F)C=C1	REAL300018430742	1	43	0.0	-72.05	348.34	9.10	-62.95
C[C@@H]([NH2+]CC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300018430743	0	43	0.0	-83.83	348.85	9.41	-74.42
C[C@@H](NCC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300018430743	1	42	-1.0	-50.58	349.30	8.31	-42.27
C[C@@H]([NH2+]CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1)C1=CC=C(F)C=C1	REAL300018430744	0	39	0.0	-74.16	340.80	10.52	-63.64
C[C@@H]([NH2+]CC1=CN=C2C(C(=O)[O-])=CC(Br)=CN12)C1=CC=C(F)C=C1	REAL300018430745	0	39	0.0	-91.06	349.97	10.70	-80.36
C[C@@H](NCC1=CN=C2C(C(=O)[O-])=CC(Br)=CN12)C1=CC=C(F)C=C1	REAL300018430745	1	38	-1.0	-56.16	350.06	9.59	-46.57
C[C@@H]([NH2+]C1CC(C(=O)[O-])(C2=CC=CC(Br)=C2)C1)C1=CC=C(F)C=C1	REAL300018430746	0	43	0.0	-37.95	360.57	11.99	-25.96
C[C@@H]([NH2+]CC1=CC(Br)=CC(C(=O)[O-])=C1)C1=CC=C(F)C=C1	REAL300018430747	0	36	0.0	-72.88	323.04	10.12	-62.76
COCC1(C[NH2+]CC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)CCCO1	REAL300018430748	0	48	0.0	-65.48	381.75	8.85	-56.63
COCC1(C[NH2+]CC2=CC=CC=C2OCC2=CC=C(C(=O)[O-])C=C2)CCCO1	REAL300018430749	0	55	0.0	-68.98	435.52	9.68	-59.30
COCC1(C[NH2+]CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)CCCO1	REAL300018430750	0	48	0.0	-83.24	385.53	8.19	-75.05
COCC1(C[NH2+]CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)CCCO1	REAL300018430751	0	48	0.0	-83.24	385.53	8.19	-75.05
COCC1(C[NH2+]CC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])CCCO1	REAL300018430752	0	48	0.0	-59.02	380.39	7.56	-51.46
COCC1(C[NH2+]CC2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CCCO1	REAL300018430753	0	51	0.0	-82.37	401.92	8.27	-74.10
COCC1(C[NH2+]C2CC[NH+](CCCC(=O)[O-])CC2)CCCO1	REAL300018430754	0	53	1.0	-113.27	382.83	7.08	-106.19
COCC1(C[NH2+]C2CCN(CCCC(=O)[O-])CC2)CCCO1	REAL300018430754	1	52	0.0	-67.12	380.88	4.66	-62.46
COCC1(C[NH2+]CC2=C(C)N(CCC(=O)[O-])N=C2C)CCCO1	REAL300018430755	0	50	0.0	-72.07	388.88	6.03	-66.04
COCC1(C[NH2+]CC2=CC=C(OCC(=O)[O-])C=C2)CCCO1	REAL300018430756	0	45	0.0	-78.21	356.65	6.62	-71.59
COCC1(C[NH2+]CC2=CC=C(OCC(=O)[O-])C=C2)CCCO1	REAL300018430757	0	45	0.0	-78.21	356.65	6.62	-71.59
COCC1(C[NH2+]CC2=CC=C(OC(C)C(=O)[O-])C=C2)CCCO1	REAL300018430758	0	48	0.0	-79.27	374.53	7.21	-72.06
COCC1(C[NH2+]CC2=C3C=C(C(=O)[O-])OC3=C(OC)C=C2)CCCO1	REAL300018430759	0	48	0.0	-75.87	384.18	6.34	-69.53
COCC1(C[NH2+]C2CCCC(C(F)(F)C(=O)[O-])C2)CCCO1	REAL300018430760	0	47	0.0	-63.58	352.67	6.37	-57.21
COCC1(C[NH2+]C2CCC(C(F)(F)C(=O)[O-])C2)CCCO1	REAL300018430761	0	44	0.0	-63.37	338.35	6.18	-57.19
COCC1(C[NH2+]CC2=CC=C(C(=O)[O-])C(Cl)=C2)CCCO1	REAL300018430762	0	41	0.0	-80.00	338.11	6.72	-73.28
COCC1(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)CCCO1	REAL300018430763	0	44	0.0	-73.90	354.01	7.37	-66.53
COCC1(C[NH2+]CC2=CC=C(C(=O)[O-])C(Br)=C2)CCCO1	REAL300018430764	0	41	0.0	-78.63	341.84	6.82	-71.81
COCC1(C[NH2+]C2CCCC(CCCC(=O)[O-])C2)CCCO1	REAL300018430765	0	53	0.0	-71.21	386.83	7.82	-63.39
COCC1(C[NH2+]C(C)CCCC(C)(C)C(=O)[O-])CCCO1	REAL300018430766	0	52	0.0	-70.74	378.63	7.20	-63.54
COCC1(C[NH2+]CC2=CN(CC(=O)[O-])N=C2C2=CC=CC=C2)CCCO1	REAL300018430767	0	51	0.0	-71.27	404.89	7.90	-63.37
COCC1(C[NH2+]C2CC(C(=O)[O-])(C3=CC=CC=C3)C2)CCCO1	REAL300018430768	0	48	0.0	-49.19	367.21	7.84	-41.35
COCC1(C[NH2+]CC2=CC3=C(S2)SC(C(=O)[O-])=C3)CCCO1	REAL300018430769	0	41	0.0	-81.20	353.83	7.03	-74.17
COCC1(C[NH2+]CC2=CN3N=CC(C(=O)[O-])=C3N=C2)CCCO1	REAL300018430770	0	43	0.0	-98.90	348.40	5.29	-93.61
COCC1(C[NH2+]CC2=CC(Cl)=CC=C2OC(C)C(=O)[O-])CCCO1	REAL300018430771	0	48	0.0	-49.32	391.01	7.69	-41.63
COCC1(C[NH2+]CC2=C(F)C=C(C(=O)[O-])C=C2F)CCCO1	REAL300018430772	0	41	0.0	-64.39	336.16	6.37	-58.02
COCC1(CNCC2=C(F)C=C(C(=O)[O-])C=C2F)CCCO1	REAL300018430772	1	40	-1.0	-44.51	334.84	6.12	-38.39
COCC1(C[NH2+]CC2=CN=C3C=CC(C(=O)[O-])=CN23)CCCO1	REAL300018430773	0	44	0.0	-65.46	352.44	6.76	-58.70
COCC1(C[NH2+]CC2=CN=C3C(Br)=CC(C(=O)[O-])=CN23)CCCO1	REAL300018430774	0	44	0.0	-66.67	373.75	7.32	-59.35
COCC1(C[NH2+]CC2=CC=CN3C(C(=O)[O-])=CN=C23)CCCO1	REAL300018430775	0	44	0.0	-82.53	351.27	6.05	-76.48
COCC1(C[NH2+]CC2=CC=CC(C(=O)[O-])=C2Br)CCCO1	REAL300018430776	0	41	0.0	-64.95	336.87	6.74	-58.21
COCC1(C[NH2+]CC2=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C2)CCCO1	REAL300018430777	0	48	0.0	-70.49	373.64	5.87	-64.62
COCC1(CNCC2=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C2)CCCO1	REAL300018430777	1	47	-1.0	-48.45	370.86	5.65	-42.80
COCC1(C[NH2+]CC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)CCCO1	REAL300018430778	0	48	0.0	-79.28	370.69	6.43	-72.85
COCC1(C[NH2+]CC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)CCCO1	REAL300018430779	0	44	0.0	-72.50	364.30	7.30	-65.20
COCC1(C[NH2+]CC2=CN=C3C(C(=O)[O-])=CC(Br)=CN23)CCCO1	REAL300018430780	0	44	0.0	-87.70	373.82	7.53	-80.17
COCC1(C[NH2+]C2CC(C(=O)[O-])(C3=CC=CC(Br)=C3)C2)CCCO1	REAL300018430781	0	48	0.0	-53.11	385.23	8.39	-44.72
COCC1(C[NH2+]CC2=CC(Br)=CC(C(=O)[O-])=C2)CCCO1	REAL300018430782	0	41	0.0	-68.91	346.89	6.94	-61.97
CSC1=CC=CC=C1CC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430783	0	43	0.0	-29.99	366.77	11.02	-18.97
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(Cl)=CC2=C1OCC2	REAL300018430784	0	38	0.0	-31.28	353.84	8.78	-22.50
CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1=CC=CC=C1	REAL300018430785	0	42	0.0	-35.41	356.78	10.48	-24.93
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN(CC2=CC=CN=C2)N=N1	REAL300018430786	0	41	0.0	-48.57	373.00	7.00	-41.57
O=C([O-])[C@H](CCSC(F)(F)F)NCC1=CN(CC2=CC=CN=C2)N=N1	REAL300018430786	1	40	-1.0	-53.73	375.28	5.98	-47.75
CCC1CCCC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300018430787	0	45	0.0	-35.15	361.41	10.06	-25.09
COC1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018430788	0	40	0.0	-31.50	330.48	6.99	-24.51
CC1CCCCC1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430789	0	42	0.0	-32.51	337.16	9.18	-23.33
CC(C)C1=CN=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])S1	REAL300018430790	0	38	0.0	-29.86	349.47	7.76	-22.10
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC=CC1=CC=C(F)C=C1F	REAL300018430791	0	37	0.0	-37.32	344.30	9.86	-27.46
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1CC2CCC1C2	REAL300018430792	0	40	0.0	-33.53	323.70	8.96	-24.57
CCN1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018430793	0	41	0.0	-33.95	334.30	6.12	-27.83
CC[NH+]1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018430793	1	42	1.0	-77.35	334.61	8.29	-69.06
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCC2=CC=CC=C2C1	REAL300018430794	0	40	0.0	-36.42	337.33	9.97	-26.45
CCCCCC(CCCCC)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430795	0	53	0.0	-34.43	423.81	12.08	-22.35
COC1=CC=C2CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC2=C1	REAL300018430796	0	44	0.0	-37.95	366.88	9.27	-28.68
CC1(C)CCCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300018430797	0	42	0.0	-34.15	333.34	8.73	-25.42
CCC(CC1=CC=CS1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430798	0	39	0.0	-37.66	344.41	9.51	-28.15
CCC(CC1=CC=C(C)C=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430799	0	45	0.0	-35.84	370.00	10.82	-25.02
CCCC(CCC1=CC=CC=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430800	0	48	0.0	-35.93	381.83	11.62	-24.31
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCCOCC1	REAL300018430801	0	37	0.0	-35.08	303.09	6.45	-28.63
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=C(Br)C=CS1	REAL300018430802	0	30	0.0	-27.74	308.85	8.03	-19.71
CC(C)CCC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430803	0	41	0.0	-32.29	332.13	8.74	-23.55
CC(CCC1=CC=C2OCOC2=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430804	0	45	0.0	-41.17	379.08	9.13	-32.04
CC(CCC1=CC=C(O)C=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430805	0	43	0.0	-38.59	364.04	7.61	-30.98
COC1=CC=C(CC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1OC	REAL300018430806	0	47	0.0	-34.98	389.53	8.87	-26.11
COC1=CC=C(CCC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018430807	0	46	0.0	-37.91	382.48	9.76	-28.15
CC(CCC1=CC=CO1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430808	0	39	0.0	-36.86	333.79	8.59	-28.27
CC(CC1=CC=C(F)C=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430809	0	39	0.0	-33.26	337.24	9.75	-23.51
CC(CCN1C=CC=N1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430810	0	39	0.0	-33.12	337.87	7.73	-25.39
CC(CC1=CC=C(Cl)C=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430811	0	39	0.0	-32.40	347.50	10.19	-22.21
CC(CN1C=CC=N1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430812	0	36	0.0	-42.35	317.60	7.11	-35.24
CC(CCC1=CC=C(F)C=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430813	0	42	0.0	-39.07	359.39	10.53	-28.54
CC(CC1CCOCC1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430814	0	43	0.0	-35.53	346.56	7.55	-27.98
CC(CCC1CCCCC1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430815	0	48	0.0	-32.95	373.82	10.64	-22.31
CC(CCC1=CC=CC=C1F)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430816	0	42	0.0	-31.35	362.44	10.58	-20.77
CC(CC1CCCC1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430817	0	42	0.0	-31.95	336.27	9.29	-22.66
CC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430818	0	42	0.0	-34.40	370.09	10.70	-23.70
CC(C)C1=CC=C(CC[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018430819	0	45	0.0	-37.47	381.75	11.13	-26.34
CC(CC1CCOC1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430820	0	40	0.0	-34.62	326.68	6.73	-27.89
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCC(C(F)(F)F)CC1	REAL300018430821	0	39	0.0	-31.66	330.31	8.97	-22.69
CC1CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CN(CC2=CC=CC=C2)C1	REAL300018430822	0	51	0.0	-37.03	413.42	9.59	-27.44
CC1=CN2C=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])N=C2C=C1	REAL300018430823	0	39	0.0	-41.11	349.70	9.63	-31.48
CC(CCC(C)(C)C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430824	0	44	0.0	-32.42	348.34	9.13	-23.29
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C2OC=CC2=C1	REAL300018430825	0	36	0.0	-37.08	326.56	8.73	-28.35
CN(C)CC1=CN=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])S1	REAL300018430826	0	40	0.0	-30.60	363.20	5.16	-25.44
C[NH+](C)CC1=CN=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])S1	REAL300018430826	1	41	1.0	-69.68	365.23	7.72	-61.96
COCC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=NO1	REAL300018430827	0	36	0.0	-40.20	331.92	5.68	-34.52
COCC1=CC(CN[C@@H](CCSC(F)(F)F)C(=O)[O-])=NO1	REAL300018430827	1	35	-1.0	-52.24	331.39	4.53	-47.71
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CCC1=CC=C(Cl)C=C1	REAL300018430828	0	36	0.0	-40.34	339.57	9.77	-30.57
CC1=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])N(C)N=C1	REAL300018430829	0	36	0.0	-35.53	322.23	6.66	-28.87
CC(C)N1C=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])N=N1	REAL300018430830	0	38	0.0	-43.09	337.07	6.31	-36.78
CC(C)N1C=C(CN[C@@H](CCSC(F)(F)F)C(=O)[O-])N=N1	REAL300018430830	1	37	-1.0	-50.57	339.33	5.29	-45.28
CN(C)CC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=NO1	REAL300018430831	0	40	0.0	-38.43	354.51	5.49	-32.94
C[NH+](C)CC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=NO1	REAL300018430831	1	41	1.0	-83.46	356.93	7.98	-75.48
CC1=CC=CC=C1N1C=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])N=N1	REAL300018430832	0	42	0.0	-44.05	370.15	9.02	-35.03
CC1=CC=CC=C1N1C=C(CN[C@@H](CCSC(F)(F)F)C(=O)[O-])N=N1	REAL300018430832	1	41	-1.0	-50.79	376.35	8.15	-42.64
CCOC1CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1SC	REAL300018430833	0	41	0.0	-32.26	361.57	7.72	-24.54
COCCOCC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018430834	0	47	0.0	-35.11	409.72	8.35	-26.76
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCN(C2=CC=[NH+]C=C2)CC1	REAL300018430835	0	45	1.0	-66.86	364.93	7.41	-59.45
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(C2CCCC2)C=C1	REAL300018430836	0	46	0.0	-32.53	382.72	11.58	-20.95
COC1=CC=C(F)C=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430837	0	37	0.0	-32.19	335.87	7.90	-24.29
CC1(C2=CC=CC=C2)CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300018430838	0	43	0.0	-34.79	361.53	10.54	-24.25
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN(CC(F)F)N=C1	REAL300018430839	0	36	0.0	-35.74	336.51	7.35	-28.39
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(C2CCC2)C=C1	REAL300018430840	0	43	0.0	-33.51	367.09	11.06	-22.45
CC1=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=CS1	REAL300018430841	0	33	0.0	-32.87	308.57	8.18	-24.69
CS(=O)(=O)CC1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018430842	0	45	0.0	-41.48	376.86	6.06	-35.42
CC1=CN=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])S1	REAL300018430843	0	32	0.0	-30.23	308.03	6.40	-23.83
COCC1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018430844	0	43	0.0	-35.23	353.88	7.56	-27.67
CC1=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])N2C(C3CC3)=CSC2=N1	REAL300018430845	0	43	0.0	-32.65	381.11	10.41	-22.24
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C2CCCC2=N1	REAL300018430846	0	39	0.0	-38.25	341.83	8.50	-29.75
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=NN1C1CCCC1	REAL300018430847	0	43	0.0	-32.66	363.34	8.83	-23.83
CCN1N=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=N1	REAL300018430848	0	35	0.0	-38.66	320.01	5.50	-33.16
CCN1N=CC(CN[C@@H](CCSC(F)(F)F)C(=O)[O-])=N1	REAL300018430848	1	34	-1.0	-44.66	319.66	4.45	-40.21
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(C2CC2)C=C1	REAL300018430849	0	40	0.0	-33.93	350.58	10.57	-23.36
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCN(C2CC2)CC1	REAL300018430850	0	42	0.0	-34.20	341.41	6.68	-27.52
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC[NH+](C2CC2)CC1	REAL300018430850	1	43	1.0	-77.52	348.41	9.11	-68.41
CC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])N=N1	REAL300018430851	0	34	0.0	-42.71	310.70	6.10	-36.61
CC1=NN(C2=CC=CC(F)=C2)C=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430852	0	43	0.0	-36.40	384.82	10.30	-26.10
CC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC=C1C(F)(F)F	REAL300018430853	0	39	0.0	-36.22	353.60	9.91	-26.31
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN=NN1C1=CC=CC=C1	REAL300018430854	0	39	0.0	-35.21	350.81	8.09	-27.12
CCC1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1O	REAL300018430855	0	40	0.0	-33.14	350.00	7.16	-25.98
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C2OCCOC2=C1	REAL300018430856	0	39	0.0	-35.27	344.52	7.59	-27.68
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC(Br)=C1	REAL300018430857	0	33	0.0	-33.27	322.62	9.08	-24.19
COC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1OC	REAL300018430858	0	41	0.0	-36.65	357.92	7.59	-29.06
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC=C1C(F)(F)F	REAL300018430859	0	36	0.0	-37.07	329.90	9.55	-27.52
CCOC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1OC	REAL300018430860	0	44	0.0	-38.59	381.94	8.59	-30.00
CC1=CC=CC=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430861	0	36	0.0	-31.76	314.63	8.96	-22.80
CCC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018430862	0	39	0.0	-33.61	344.22	9.91	-23.70
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(C2=CC=C(F)C=C2)O1	REAL300018430863	0	40	0.0	-38.14	365.83	10.35	-27.79
CC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1C	REAL300018430864	0	39	0.0	-32.48	337.59	9.60	-22.88
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(Br)=CS1	REAL300018430865	0	30	0.0	-33.70	313.03	8.20	-25.50
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CSC(C2=CC=C(F)C=C2)=N1	REAL300018430866	0	39	0.0	-37.86	370.43	9.25	-28.61
CC1=NN(C)C(Cl)=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430867	0	36	0.0	-30.86	339.51	7.11	-23.75
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(N2C=CC=N2)C=C1	REAL300018430868	0	40	0.0	-38.34	359.69	9.68	-28.66
CCOC1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018430869	0	40	0.0	-32.18	350.54	8.62	-23.56
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC2=C1OCO2	REAL300018430870	0	36	0.0	-29.97	326.02	7.08	-22.89
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCCCCCC1	REAL300018430871	0	42	0.0	-33.13	319.88	8.60	-24.53
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CSN=N1	REAL300018430872	0	28	0.0	-42.62	279.97	4.85	-37.77
O=C([O-])[C@H](CCSC(F)(F)F)NCC1=CSN=N1	REAL300018430872	1	27	-1.0	-46.89	280.92	3.79	-43.10
COC1=NC2=CC=CC=C2C=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430873	0	42	0.0	-39.32	372.21	7.47	-31.85
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(C(F)(F)F)=CC=C1Cl	REAL300018430874	0	36	0.0	-32.67	348.64	9.85	-22.82
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(F)C(Cl)=C1	REAL300018430875	0	33	0.0	-38.95	321.78	8.95	-30.00
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(F)C(C(F)(F)F)=C1	REAL300018430876	0	36	0.0	-41.60	343.50	9.44	-32.16
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(Cl)=CC=C1Cl	REAL300018430877	0	33	0.0	-29.08	330.77	9.42	-19.66
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(F)C=C1C(F)(F)F	REAL300018430878	0	36	0.0	-37.96	334.16	9.53	-28.43
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(F)=CC(C(F)(F)F)=C1	REAL300018430879	0	36	0.0	-38.16	346.80	9.55	-28.61
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(F)=CC=C1Br	REAL300018430880	0	33	0.0	-28.81	324.01	9.09	-19.72
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(Cl)=CC=C1F	REAL300018430881	0	33	0.0	-30.88	323.63	9.00	-21.88
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(F)=CC(F)=C1	REAL300018430882	0	33	0.0	-36.05	312.01	8.53	-27.52
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC(C2=CC=CC=N2)=C1	REAL300018430883	0	42	0.0	-40.11	373.06	10.35	-29.76
CC1=NN(C(C)(C)C)C(C)=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430884	0	48	0.0	-36.39	395.35	9.01	-27.38
CC1=NN(C)C=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430885	0	36	0.0	-34.99	323.80	6.86	-28.13
CCC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1=CC=CC=C1	REAL300018430886	0	42	0.0	-36.55	356.88	10.41	-26.14
CC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C(Br)=C1	REAL300018430887	0	36	0.0	-32.49	335.23	9.67	-22.82
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC=CC1=CC=C(F)C=C1	REAL300018430888	0	37	0.0	-37.73	338.78	9.83	-27.90
CCN1N=CC=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430889	0	36	0.0	-33.37	319.05	7.01	-26.36
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NC=CC=C1C(F)(F)F	REAL300018430890	0	35	0.0	-29.36	323.04	7.46	-21.90
COC1=CC=C2OC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC2=C1	REAL300018430891	0	40	0.0	-39.39	358.69	8.28	-31.11
CC1=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C2=CC=CC=C2O1	REAL300018430892	0	39	0.0	-32.17	348.75	9.59	-22.58
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=COC2=CC=CC=C12	REAL300018430893	0	36	0.0	-32.97	327.09	8.76	-24.21
CC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1Br	REAL300018430894	0	36	0.0	-32.20	338.68	9.58	-22.62
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN=C2C=NC=CN12	REAL300018430895	0	35	0.0	-36.82	322.99	7.14	-29.68
CC1=CN2C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CN=C2C=C1	REAL300018430896	0	39	0.0	-34.07	347.41	9.48	-24.59
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN=C2C=CSC2=C1	REAL300018430897	0	35	0.0	-37.59	333.20	7.95	-29.64
CN1C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=NC2=CC=C(Cl)C=C21	REAL300018430898	0	39	0.0	-41.29	365.32	9.34	-31.95
CC1=CC(Cl)=CC(C)=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430899	0	39	0.0	-32.07	351.08	10.03	-22.04
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(OC(F)F)C(F)=C1	REAL300018430900	0	37	0.0	-39.38	344.67	8.04	-31.34
CC1=NN2C(=NC(C)=C2C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])S1	REAL300018430901	0	38	0.0	-32.04	353.52	7.56	-24.48
CN1C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=NC2=CC(Cl)=CC=C21	REAL300018430902	0	39	0.0	-31.29	364.55	9.34	-21.95
CC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C(C)O1	REAL300018430903	0	36	0.0	-35.02	323.17	8.08	-26.94
COC1=CC(Cl)=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1Cl	REAL300018430904	0	37	0.0	-29.82	357.38	8.68	-21.14
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1F	REAL300018430905	0	42	0.0	-40.06	373.02	10.10	-29.96
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1CCOC2=CC=CC=C21	REAL300018430906	0	41	0.0	-36.84	345.72	8.80	-28.04
CC1CCC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018430907	0	42	0.0	-35.18	343.19	9.41	-25.77
CC1(C)CCC2=C(C1)SC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=N2	REAL300018430908	0	45	0.0	-29.06	384.24	9.09	-19.97
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN=C(C2CCCO2)S1	REAL300018430909	0	40	0.0	-35.53	363.22	6.61	-28.92
CCCC(CCC)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430910	0	41	0.0	-32.71	335.85	8.89	-23.82
CC1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1C	REAL300018430911	0	42	0.0	-33.14	325.58	8.50	-24.64
CC1=CC(Cl)=CC=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430912	0	36	0.0	-33.57	332.91	9.59	-23.98
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN=CC(Br)=C1	REAL300018430913	0	32	0.0	-36.86	317.50	7.29	-29.57
CCN1N=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C2=CC=CC=C21	REAL300018430914	0	42	0.0	-36.41	370.94	9.18	-27.23
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NC=C(Cl)S1	REAL300018430915	0	29	0.0	-30.78	303.18	6.22	-24.56
O=C([O-])[C@H](CCSC(F)(F)F)NCC1=NC=C(Cl)S1	REAL300018430915	1	28	-1.0	-39.46	301.11	5.10	-34.36
CCSC1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018430916	0	40	0.0	-31.80	360.86	10.25	-21.55
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CCSCC1=CC=CC=C1	REAL300018430917	0	40	0.0	-39.09	367.54	10.58	-28.51
CCCC1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018430918	0	42	0.0	-33.58	365.72	10.68	-22.90
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CCCC1=CC=C2OCCC2=C1	REAL300018430919	0	44	0.0	-39.29	380.23	9.86	-29.43
CC1=CCCC(C)C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430920	0	43	0.0	-31.72	339.47	9.38	-22.34
CCCCC(COC)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430921	0	42	0.0	-31.38	344.43	8.16	-23.22
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(F)=CC(Cl)=C1	REAL300018430922	0	33	0.0	-36.13	324.48	9.05	-27.08
CC(C)OC1CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300018430923	0	40	0.0	-35.61	339.46	7.27	-28.34
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCC(CC2=CC=CC=C2)C1	REAL300018430924	0	46	0.0	-37.72	376.79	11.36	-26.36
CC1(C2=CC=CC=C2)CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300018430925	0	46	0.0	-35.20	371.03	10.93	-24.27
COC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=N1	REAL300018430926	0	36	0.0	-37.52	326.22	5.09	-32.43
CC(CC1=CC=CC=C1F)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430927	0	39	0.0	-39.51	340.47	9.73	-29.78
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN(CC2=CC=C(F)C=C2)N=C1	REAL300018430928	0	43	0.0	-43.11	391.99	10.21	-32.90
CC(CC[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1=CC=CC=C1	REAL300018430929	0	42	0.0	-35.34	357.30	10.33	-25.01
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CCCC1=C(F)C=CC=C1Cl	REAL300018430930	0	39	0.0	-35.59	363.70	10.47	-25.12
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CCC1CCCCC1	REAL300018430931	0	42	0.0	-34.64	341.47	9.33	-25.31
CC1=NC2=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C2C=C1	REAL300018430932	0	41	0.0	-37.87	364.04	9.44	-28.43
CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1=CC=CC(Cl)=C1	REAL300018430933	0	39	0.0	-37.70	351.92	10.20	-27.50
CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1=CC=C(F)C=C1	REAL300018430934	0	39	0.0	-39.27	343.74	9.82	-29.45
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CCC1CCOC1	REAL300018430935	0	37	0.0	-37.06	316.36	6.26	-30.80
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(Cl)C=C1F	REAL300018430936	0	33	0.0	-29.51	322.31	8.98	-20.53
CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1=CC=CC=C1	REAL300018430937	0	39	0.0	-36.81	337.34	9.78	-27.03
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(Br)O1	REAL300018430938	0	30	0.0	-37.37	301.63	7.25	-30.12
CC1=CC(C(F)(F)F)=CC=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430939	0	39	0.0	-34.94	355.19	10.10	-24.84
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCC2(CCCO2)CC1	REAL300018430940	0	44	0.0	-31.44	353.77	8.05	-23.39
COC1=CC=C2N=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])SC2=C1	REAL300018430941	0	39	0.0	-33.46	362.98	7.28	-26.18
COC1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=N1	REAL300018430942	0	36	0.0	-39.18	328.50	5.13	-34.05
CC(C)(C)N1C=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])N=N1	REAL300018430943	0	41	0.0	-42.63	355.95	6.83	-35.80
CC(C)(C)N1C=C(CN[C@@H](CCSC(F)(F)F)C(=O)[O-])N=N1	REAL300018430943	1	40	-1.0	-50.87	359.05	5.86	-45.01
CCN(C)C1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=N1	REAL300018430944	0	43	0.0	-36.23	369.64	9.18	-27.05
COCCN(C)C1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=N1	REAL300018430945	0	47	0.0	-36.77	401.12	8.51	-28.26
CC(C)N(C)C1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=N1	REAL300018430946	0	46	0.0	-35.95	385.91	9.66	-26.29
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(OCC2CC2)C=C1	REAL300018430947	0	44	0.0	-34.17	382.22	10.20	-23.97
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NC=CN1C1=CC=CC=C1	REAL300018430948	0	40	0.0	-28.64	357.70	10.09	-18.55
CC(C)=CCCC(C)CC[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430949	0	48	0.0	-35.00	392.31	10.87	-24.13
C#CC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018430950	0	35	0.0	-35.62	326.44	9.59	-26.03
CC(C)C1CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CS1	REAL300018430951	0	40	0.0	-36.53	336.22	8.75	-27.78
COC1=CC=C(CCC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1O	REAL300018430952	0	47	0.0	-40.48	393.24	7.60	-32.88
CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1=CC=CC=N1	REAL300018430953	0	35	0.0	-28.51	311.78	7.53	-20.98
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCN(CC2=CC=CC=C2)CC1	REAL300018430954	0	48	0.0	-33.98	391.75	8.84	-25.14
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300018430954	1	49	1.0	-81.32	393.17	11.14	-70.18
CC(C)(C)C1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018430955	0	48	0.0	-34.02	367.60	9.80	-24.22
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCC(C2=CC=CC=C2)CC1	REAL300018430956	0	46	0.0	-36.16	375.23	11.23	-24.93
CCCC1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018430957	0	45	0.0	-34.77	360.67	9.87	-24.90
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCSCC1	REAL300018430958	0	34	0.0	-35.39	299.01	7.53	-27.86
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCCN(CC2=CC=CC=C2)C1	REAL300018430959	0	48	0.0	-37.55	393.31	9.03	-28.52
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCN(C2=CC=CC=C2)CC1	REAL300018430960	0	45	0.0	-35.67	367.84	8.75	-26.92
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCCSC1	REAL300018430961	0	34	0.0	-37.31	298.77	7.55	-29.76
CC1(C)CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018430962	0	42	0.0	-34.48	334.07	8.74	-25.74
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCCC(C2CC2)C1	REAL300018430963	0	43	0.0	-34.47	350.08	9.91	-24.56
CC1(C2=CC=CC=C2)CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018430964	0	49	0.0	-30.72	378.55	11.59	-19.13
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC(Cl)=C1[O-]	REAL300018430965	0	33	-1.0	-62.20	322.43	7.07	-55.13
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(Cl)=CC(F)=C1[O-]	REAL300018430966	0	33	-1.0	-61.27	328.06	7.05	-54.22
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC2CC1C1CCCC21	REAL300018430967	0	44	0.0	-33.26	338.28	9.63	-23.63
CC1CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CCO1	REAL300018430968	0	37	0.0	-33.31	303.31	5.89	-27.42
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NN(C(F)F)C=C1	REAL300018430969	0	33	0.0	-38.08	317.56	6.37	-31.71
CC1=CC=C(F)C=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430970	0	36	0.0	-35.70	322.54	9.15	-26.55
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(F)=CC=C1O	REAL300018430971	0	34	0.0	-33.63	316.07	5.70	-27.93
CCC1=NOC(C2CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC2)=N1	REAL300018430972	0	47	0.0	-32.51	383.16	7.23	-25.28
CC(C)C1CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CCO1	REAL300018430973	0	46	0.0	-34.31	369.02	8.53	-25.78
CCC1CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CCO1	REAL300018430974	0	43	0.0	-37.36	353.30	7.91	-29.45
CC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC=C1Cl	REAL300018430975	0	36	0.0	-35.44	336.79	9.58	-25.86
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(OC2=CC=CC=C2)O1	REAL300018430976	0	41	0.0	-38.13	365.94	10.15	-27.98
CC(C)[NH+]1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018430977	0	45	1.0	-75.99	351.29	8.81	-67.18
CC(C)N1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018430977	1	44	0.0	-33.59	350.06	6.66	-26.93
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCN(CC(F)(F)F)CC1	REAL300018430978	0	41	0.0	-34.94	352.04	6.66	-28.28
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCN(C2=CC=CC=N2)CC1	REAL300018430979	0	44	0.0	-37.52	364.17	8.13	-29.39
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC[NH+](C2CCCCC2)CC1	REAL300018430980	0	52	1.0	-81.39	391.39	10.49	-70.90
COC1=CC=C(N2CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC2)C=C1	REAL300018430981	0	49	0.0	-36.64	395.99	7.99	-28.65
CC1CCCC([NH+]2CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC2)C1	REAL300018430982	0	55	1.0	-80.87	408.85	11.12	-69.75
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCN(CCC(F)(F)F)CC1	REAL300018430983	0	44	0.0	-36.75	373.94	7.26	-29.49
COC1=CC(C2=CC=CC=C2)=CC=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430984	0	47	0.0	-30.38	402.28	11.22	-19.16
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(SC(F)F)C=C1	REAL300018430985	0	37	0.0	-37.60	351.15	9.74	-27.86
CC(CCC1=CC=CC=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018430986	0	42	0.0	-35.37	353.04	10.47	-24.90
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC(C2=CC=CC=C2)C1	REAL300018430987	0	40	0.0	-36.20	345.31	10.23	-25.97
CC1=CC=C(C2CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C2)C=C1	REAL300018430988	0	43	0.0	-35.09	363.77	10.84	-24.25
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC(C2=CC=CC(F)=C2)C1	REAL300018430989	0	40	0.0	-35.18	338.13	9.70	-25.48
CC1=CC=CC=C1C1CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300018430990	0	43	0.0	-36.11	362.28	10.76	-25.35
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC(C2=CC=CC=C2F)C1	REAL300018430991	0	40	0.0	-33.86	349.56	10.28	-23.58
CCOC1CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C12CCC2	REAL300018430992	0	44	0.0	-29.69	352.20	8.12	-21.57
CCOC1CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300018430993	0	37	0.0	-38.48	310.01	6.09	-32.39
CC(C)CN1C=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=N1	REAL300018430994	0	42	0.0	-34.45	362.54	8.73	-25.72
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCN(CC(F)F)CC1	REAL300018430995	0	41	0.0	-34.75	345.47	6.51	-28.24
COC1=CC=CC2=C1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C2	REAL300018430996	0	44	0.0	-38.53	366.68	9.35	-29.18
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CCCC1CCCCC1	REAL300018430997	0	45	0.0	-34.75	362.96	10.11	-24.64
COC1(CC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CCC1	REAL300018430998	0	43	0.0	-28.64	336.05	7.47	-21.17
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(SC2=CC=CC=N2)O1	REAL300018430999	0	40	0.0	-38.74	377.41	9.64	-29.10
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1CC2=CC=CC=C2C1	REAL300018431000	0	40	0.0	-37.41	342.65	10.21	-27.20
CC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1F	REAL300018431348	0	36	0.0	-33.03	325.90	9.10	-23.93
CC(C)=CCCC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431350	0	42	0.0	-32.67	346.62	9.49	-23.18
CC1(C)CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC(C)(C)C1	REAL300018431351	0	48	0.0	-33.46	369.14	9.70	-23.76
CC(CCC1=CNC2=CC=CC=C12)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431352	0	46	0.0	-37.22	384.95	10.53	-26.69
COC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C(Cl)=C1OC	REAL300018431353	0	41	0.0	-29.44	373.83	8.17	-21.27
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(C2=CC=CS2)C=C1	REAL300018431354	0	40	0.0	-35.23	368.70	11.09	-24.14
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC2=CC=CC=C2S1	REAL300018431355	0	36	0.0	-36.80	338.72	10.00	-26.80
CC(C)OC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018431356	0	43	0.0	-34.83	368.47	9.24	-25.59
CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1=CC=C(C(C)(C)C)C=C1	REAL300018431357	0	54	0.0	-34.60	432.15	12.74	-21.86
CC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC=C1F	REAL300018431358	0	36	0.0	-35.41	325.89	9.09	-26.32
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=C2NC=CC2=CC=C1	REAL300018431359	0	37	0.0	-33.54	331.37	8.43	-25.11
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CSC([N+](=O)[O-])=C1	REAL300018431360	0	32	0.0	-45.86	320.06	8.23	-37.63
CC1CC(C)CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300018431361	0	42	0.0	-34.14	331.17	8.74	-25.40
CC(C)CC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018431362	0	45	0.0	-32.48	380.38	11.08	-21.40
CC1=CC=C(C2=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C2)C=C1	REAL300018431363	0	46	0.0	-36.18	396.95	12.55	-23.63
CC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC(C)=C1	REAL300018431364	0	39	0.0	-33.37	344.15	9.79	-23.58
COC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300018431365	0	39	0.0	-40.35	354.71	9.13	-31.22
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(Cl)=CC(Cl)=C1	REAL300018431366	0	33	0.0	-34.67	332.64	9.40	-25.27
CC1=CC=CC=C1C1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431367	0	46	0.0	-35.92	396.05	12.51	-23.41
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC(OC(F)F)=C1	REAL300018431368	0	37	0.0	-35.44	338.44	7.97	-27.47
CCOC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1OCC	REAL300018431369	0	47	0.0	-37.42	401.64	9.43	-27.99
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NC=CS1	REAL300018431370	0	29	0.0	-29.96	284.80	5.57	-24.39
CC(C)C1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018431371	0	45	0.0	-34.72	356.00	9.58	-25.14
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300018431372	0	36	0.0	-40.67	351.08	9.80	-30.87
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(F)C=C1Br	REAL300018431373	0	33	0.0	-27.48	322.70	9.05	-18.43
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C2OC(F)(F)OC2=C1	REAL300018431374	0	36	0.0	-42.66	340.94	7.57	-35.09
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=NC2=CC=CC=C12	REAL300018431375	0	38	0.0	-35.86	337.78	8.72	-27.14
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC(OC(F)(F)F)=C1	REAL300018431376	0	37	0.0	-33.69	345.17	8.19	-25.50
CS(=O)(=O)C1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018431377	0	39	0.0	-43.31	362.05	5.98	-37.33
COC1=CC=CC=C1C1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018431378	0	47	0.0	-36.16	407.42	11.46	-24.70
CC(CCOCC1=CC=CC=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431379	0	46	0.0	-35.57	387.56	9.77	-25.80
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC(C2=CC=C(Cl)C=C2)C1	REAL300018431380	0	40	0.0	-37.25	359.98	10.67	-26.58
CC(C)CCCC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431381	0	44	0.0	-32.62	353.67	9.51	-23.11
CCCCC(CC)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431382	0	41	0.0	-32.54	323.97	8.69	-23.85
CCC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])S1	REAL300018431383	0	36	0.0	-33.82	333.60	9.11	-24.71
CN1C2=CC=CC=C2N=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431384	0	39	0.0	-42.04	348.59	8.83	-33.21
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C2OCCC2=C1	REAL300018431385	0	38	0.0	-36.40	337.22	8.31	-28.09
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CSC(Br)=C1	REAL300018431386	0	30	0.0	-36.50	312.99	8.15	-28.35
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(N2CCCC2)N=C1	REAL300018431387	0	44	0.0	-36.73	373.10	8.30	-28.43
CS(=O)(=O)NC1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431388	0	41	0.0	-38.37	376.44	5.01	-33.36
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN=CS1	REAL300018431389	0	29	0.0	-35.13	286.08	5.71	-29.42
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=C2C=CNC2=CC=C1	REAL300018431390	0	37	0.0	-32.75	332.51	8.49	-24.26
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C2C=CNC2=C1	REAL300018431391	0	37	0.0	-35.77	330.55	8.42	-27.35
CC1=NN(C)C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431392	0	36	0.0	-34.53	322.57	6.58	-27.95
CC(CC1=CC=CS1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431393	0	36	0.0	-32.78	319.53	8.40	-24.38
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC2=C1OC(F)(F)O2	REAL300018431394	0	36	0.0	-30.59	340.91	7.56	-23.03
CC1(C)CCC2=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC=C2O1	REAL300018431395	0	47	0.0	-34.84	391.94	10.29	-24.55
CC(CC(C)(C)C1=CC=CC=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431396	0	48	0.0	-31.88	373.65	11.14	-20.74
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1	REAL300018431397	0	42	0.0	-35.82	369.24	10.07	-25.75
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1	REAL300018431398	0	42	0.0	-37.73	370.76	10.12	-27.61
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CSC=N1	REAL300018431399	0	29	0.0	-37.36	285.95	5.47	-31.89
O=C([O-])[C@H](CCSC(F)(F)F)NCC1=CSC=N1	REAL300018431399	1	28	-1.0	-50.12	285.17	4.39	-45.73
C[NH+]1CCN(C2=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C2)CC1	REAL300018431400	0	51	1.0	-70.43	411.31	9.48	-60.95
CN1CCN(C2=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C2)CC1	REAL300018431400	1	50	0.0	-34.47	409.23	7.13	-27.34
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1	REAL300018431401	0	42	0.0	-38.91	382.75	6.97	-31.94
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCN(C2=CN=CC=N2)CC1	REAL300018431402	0	43	0.0	-38.99	359.81	6.26	-32.73
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCN(CC2=CC=CC=N2)CC1	REAL300018431403	0	47	0.0	-34.94	388.81	7.19	-27.75
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1	REAL300018431404	0	40	0.0	-36.61	364.42	9.67	-26.94
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1	REAL300018431405	0	40	0.0	-36.99	376.89	10.20	-26.79
CC(C)(C)N1C=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=N1	REAL300018431406	0	42	0.0	-33.48	361.96	8.21	-25.27
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(OCC(F)(F)F)C=C1	REAL300018431407	0	40	0.0	-37.24	372.28	9.15	-28.09
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN=C(N2CCCC2)N=C1	REAL300018431408	0	43	0.0	-38.45	370.35	8.35	-30.10
C[NH+](C)CCOC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018431409	0	49	1.0	-68.11	407.43	10.08	-58.03
COCCOC1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431410	0	44	0.0	-33.90	384.16	7.89	-26.01
COC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1Cl	REAL300018431411	0	37	0.0	-34.47	344.71	8.24	-26.23
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CSC(C2=CC=CC=N2)=N1	REAL300018431412	0	38	0.0	-43.01	359.44	7.32	-35.69
COC1=NC=CC=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431413	0	36	0.0	-29.18	324.97	5.17	-24.01
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(Br)C=N1	REAL300018431414	0	32	0.0	-38.93	317.63	7.24	-31.69
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN=C(N2CCOCC2)S1	REAL300018431415	0	42	0.0	-35.73	372.85	5.71	-30.02
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC2=NC=CC=C12	REAL300018431416	0	38	0.0	-36.09	337.45	8.72	-27.37
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC(OCC(F)(F)F)=C1	REAL300018431417	0	40	0.0	-35.37	372.27	9.16	-26.21
CC1=NC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])S1	REAL300018431418	0	32	0.0	-34.95	308.04	6.43	-28.52
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC2=C1OCCO2	REAL300018431419	0	39	0.0	-30.88	344.26	7.69	-23.19
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC2=C1OCCCO2	REAL300018431420	0	42	0.0	-32.15	361.16	8.49	-23.66
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC(C2=CC=CC(Cl)=C2)C1	REAL300018431421	0	40	0.0	-34.54	348.45	10.15	-24.39
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC(C2=CC=CC=C2Cl)C1	REAL300018431422	0	40	0.0	-33.17	358.21	10.66	-22.51
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1	REAL300018431423	0	41	0.0	-39.47	370.50	9.75	-29.72
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN=C(N2CCOCC2)N=C1	REAL300018431424	0	44	0.0	-39.79	379.48	6.85	-32.94
CCCOC1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431425	0	43	0.0	-32.84	374.19	9.50	-23.34
CC(CN1C=NC=N1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431426	0	35	0.0	-31.28	305.39	8.73	-22.55
C#CCCOC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018431427	0	42	0.0	-36.19	379.99	10.01	-26.18
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(C2=CC=CC=C2)=CS1	REAL300018431428	0	40	0.0	-35.52	367.38	11.05	-24.47
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(F)C(C2=CC=CS2)=C1	REAL300018431429	0	40	0.0	-34.92	375.89	11.17	-23.75
CC1=C2C=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=NC2=NN1	REAL300018431430	0	38	0.0	-48.39	344.40	6.98	-41.41
CC1=NC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=N1	REAL300018431431	0	34	0.0	-37.94	312.81	6.45	-31.49
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC(OC2CCCC2)=C1	REAL300018431432	0	47	0.0	-32.76	395.42	10.67	-22.09
CCC1=NC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])S1	REAL300018431433	0	35	0.0	-34.29	328.20	7.14	-27.15
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN=C2C=CC=CN12	REAL300018431434	0	36	0.0	-34.54	326.02	8.82	-25.72
CN(C)C1=NC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])S1	REAL300018431435	0	37	0.0	-35.49	342.67	7.46	-28.03
CC(C)OC1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431436	0	43	0.0	-31.98	368.45	9.24	-22.74
CC1=CC=C(C2=NC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CS2)C=C1	REAL300018431437	0	42	0.0	-37.39	385.43	9.86	-27.53
CC(C)C1=NC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CS1	REAL300018431438	0	38	0.0	-36.94	349.10	7.50	-29.44
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CSC(C2CC2)=N1	REAL300018431439	0	36	0.0	-37.55	337.79	7.69	-29.86
O=C([O-])[C@H](CCSC(F)(F)F)NCC1=CSC(C2CC2)=N1	REAL300018431439	1	35	-1.0	-51.89	337.26	6.55	-45.34
CCC1=NC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CS1	REAL300018431440	0	35	0.0	-36.01	327.23	6.86	-29.15
CC(CCC1=CC=CC(F)=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431441	0	42	0.0	-37.61	363.29	10.61	-27.00
CC1=CC=CC(CCC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431442	0	45	0.0	-34.53	378.28	11.21	-23.32
CC1=CC=C(CCC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018431443	0	45	0.0	-35.13	379.58	11.26	-23.87
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCC(F)(F)CC1	REAL300018431444	0	36	0.0	-34.90	310.48	7.96	-26.94
CC(C1=CC=CC=C1)N1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300018431445	0	48	0.0	-32.19	391.45	8.97	-23.22
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC[NH+](CC2CC2)CC1	REAL300018431446	0	46	1.0	-79.76	366.98	9.86	-69.90
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCN(CC2CC2)CC1	REAL300018431446	1	45	0.0	-34.87	361.88	7.38	-27.49
CC(C)(C)C1=NC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CS1	REAL300018431447	0	41	0.0	-36.04	366.72	7.97	-28.07
CC(C)(C)C1=NC(CN[C@@H](CCSC(F)(F)F)C(=O)[O-])=CS1	REAL300018431447	1	40	-1.0	-50.78	365.97	6.88	-43.90
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CSC(C2=CSC=C2)=N1	REAL300018431448	0	36	0.0	-37.08	355.06	8.12	-28.96
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(C2=CC=CC(F)=C2)S1	REAL300018431449	0	40	0.0	-38.27	373.44	11.24	-27.03
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCN(C2=CC=C(F)C=C2F)CC1	REAL300018431450	0	45	0.0	-37.44	377.56	8.81	-28.63
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC2=NC=CN=C2C=C1	REAL300018431451	0	37	0.0	-40.90	335.22	6.80	-34.10
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN2C=C(Cl)C=CC2=N1	REAL300018431452	0	36	0.0	-40.48	345.03	9.48	-31.00
CC(C)(C)C1=NC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])S1	REAL300018431453	0	41	0.0	-33.86	366.86	8.21	-25.65
CC(C)C[NH+]1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018431454	0	48	1.0	-78.36	373.43	9.72	-68.64
CC(C)CN1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018431454	1	47	0.0	-33.53	374.75	7.84	-25.69
CC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C(C)S1	REAL300018431455	0	36	0.0	-32.32	329.19	8.93	-23.39
CC1=CC=C(C2=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])S2)C=C1	REAL300018431456	0	43	0.0	-35.95	389.26	11.88	-24.07
COC1=C(Cl)C=C(Cl)C=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431457	0	37	0.0	-30.20	363.58	8.91	-21.29
C#CCOC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018431458	0	39	0.0	-36.94	358.50	9.24	-27.70
CCOC1=C(OC)C=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1OC	REAL300018431459	0	48	0.0	-38.65	412.95	8.45	-30.20
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCN(CC2=CC=NC=C2)CC1	REAL300018431460	0	47	0.0	-35.88	386.95	7.23	-28.65
CC(C)(C)[NH+]1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018431461	0	48	1.0	-76.75	365.92	9.10	-67.65
CC(C)(C)N1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018431461	1	47	0.0	-33.64	364.33	6.98	-26.66
COC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC=C1SC	REAL300018431462	0	41	0.0	-36.18	368.09	8.74	-27.44
CCC(C)OC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC=C1OC	REAL300018431463	0	50	0.0	-36.93	420.62	10.00	-26.93
C=C(C)COC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC=C1OC	REAL300018431464	0	48	0.0	-37.59	412.07	9.87	-27.72
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCN(CCN2CCOCC2)CC1	REAL300018431465	0	54	0.0	-36.03	422.66	4.58	-31.45
CCOCC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC=C1OC	REAL300018431466	0	47	0.0	-36.63	402.77	8.60	-28.03
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(C2=CC=CC=C2)=NN1	REAL300018431467	0	40	0.0	-37.90	360.74	8.39	-29.51
CCN1C=CN=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431468	0	36	0.0	-27.39	316.06	7.73	-19.66
CCCC(CC1=CC=CC=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431469	0	45	0.0	-35.74	367.74	10.80	-24.94
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN(C2=CC=CC=C2)N=N1	REAL300018431470	0	39	0.0	-45.02	354.24	8.29	-36.73
O=C([O-])[C@H](CCSC(F)(F)F)NCC1=CN(C2=CC=CC=C2)N=N1	REAL300018431470	1	38	-1.0	-51.19	353.90	7.24	-43.95
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NC(C2=CC=CC=C2)=CS1	REAL300018431471	0	39	0.0	-31.40	364.48	9.23	-22.17
C=CCOC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1Cl	REAL300018431472	0	41	0.0	-38.66	379.47	9.75	-28.91
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN=C(C2=CC=CC=C2)S1	REAL300018431473	0	39	0.0	-36.26	366.37	9.49	-26.77
COC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C2OC(C)CC2=C1	REAL300018431474	0	45	0.0	-29.46	387.76	8.34	-21.12
CN1N=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C2=CC=CC=C21	REAL300018431475	0	39	0.0	-37.46	351.28	8.39	-29.07
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=C2C=CC=CC2=NN1	REAL300018431476	0	36	0.0	-38.60	328.22	7.08	-31.52
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NNC2=CC=CC=C21	REAL300018431476	1	36	0.0	-30.60	326.27	7.02	-23.58
CN(C)C1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1F	REAL300018431477	0	41	0.0	-35.51	362.24	8.02	-27.49
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NC=CN1CC(F)(F)F	REAL300018431478	0	36	0.0	-42.45	336.54	7.97	-34.48
CC1CCCCC1[NH+]1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018431479	0	55	1.0	-79.65	405.52	11.20	-68.45
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431480	0	48	0.0	-35.31	407.47	12.17	-23.14
CC1(C)CC2=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC=C2O1	REAL300018431481	0	44	0.0	-36.00	377.42	9.68	-26.32
CC1=NSC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431482	0	32	0.0	-38.71	307.89	6.88	-31.83
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=COC(C2=CC=CC=C2)=N1	REAL300018431483	0	39	0.0	-40.18	355.84	6.82	-33.36
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CSC(C2=CC=CS2)=N1	REAL300018431484	0	36	0.0	-38.45	355.65	8.22	-30.23
CC(CC1=CSC=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431485	0	36	0.0	-35.89	324.08	8.66	-27.23
CC1=CSC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=N1	REAL300018431486	0	32	0.0	-30.26	307.92	6.19	-24.07
COC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018431487	0	40	0.0	-36.75	368.57	8.74	-28.01
CC1=NC=CC=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431488	0	35	0.0	-33.47	311.23	7.26	-26.21
CC(CSC(C)(C)C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431489	0	42	0.0	-27.52	352.37	9.11	-18.41
CN(C)C1=NC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])N1C	REAL300018431490	0	41	0.0	-34.28	359.95	7.55	-26.73
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NC(C2=CC=CC=C2)=CN1	REAL300018431491	0	40	0.0	-43.39	360.25	8.78	-34.61
CC(C)OCC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431492	0	39	0.0	-27.85	331.30	6.94	-20.91
CC(C)COC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018431493	0	46	0.0	-33.80	392.15	10.12	-23.68
COCCOC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018431494	0	44	0.0	-36.08	384.17	7.89	-28.19
COCC(CC(C)C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431495	0	42	0.0	-28.48	346.96	7.18	-21.30
CC1(C)CCCC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300018431496	0	45	0.0	-33.95	356.32	9.68	-24.27
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1	REAL300018431497	0	37	0.0	-38.89	356.62	8.59	-30.30
CC1=CC(N(C)C)=CC=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431498	0	44	0.0	-32.45	368.61	9.49	-22.96
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C2CCCC2=C1	REAL300018431499	0	40	0.0	-34.06	346.85	10.38	-23.68
CC1=CC=CC=C1CC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431500	0	42	0.0	-35.62	349.87	10.18	-25.44
CC1=CC=CC(CC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431501	0	42	0.0	-29.71	352.19	10.34	-19.37
COC1=CC2=C(C=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])OCO2	REAL300018431502	0	40	0.0	-32.96	353.34	6.41	-26.55
COC1=CC(Cl)=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1OC	REAL300018431503	0	41	0.0	-35.89	370.63	8.12	-27.77
COC1=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])SC=C1	REAL300018431504	0	34	0.0	-30.29	321.45	6.87	-23.42
CC(C)COC1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431505	0	46	0.0	-32.69	394.29	10.19	-22.50
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(F)C2=CC=CC=C12	REAL300018431506	0	39	0.0	-34.80	347.86	10.64	-24.16
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CCC1CCOCC1	REAL300018431507	0	40	0.0	-37.03	334.76	7.02	-30.01
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1CCSCC1	REAL300018431508	0	37	0.0	-37.85	319.76	8.44	-29.41
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1CCCCCC1	REAL300018431509	0	42	0.0	-33.99	332.09	9.10	-24.89
CC1(C)CC2=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C2O1	REAL300018431510	0	44	0.0	-27.61	376.39	9.60	-18.01
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NC2=C(CCCC2)S1	REAL300018431511	0	39	0.0	-29.91	349.86	8.21	-21.70
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=NC=C1Br	REAL300018431512	0	32	0.0	-35.01	309.82	7.22	-27.79
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=NC=C1Cl	REAL300018431513	0	32	0.0	-35.36	305.48	7.09	-28.27
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(F)=CC(Br)=C1	REAL300018431514	0	33	0.0	-36.17	329.04	9.15	-27.02
CC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=NN1C	REAL300018431515	0	36	0.0	-36.86	322.37	6.60	-30.26
CC(CC1=CC=C(F)C=C1Cl)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431516	0	39	0.0	-40.27	353.97	10.13	-30.14
CCC1=NC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=N1	REAL300018431517	0	37	0.0	-37.34	332.97	7.01	-30.33
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC(N2C=CC=N2)=C1	REAL300018431518	0	40	0.0	-43.03	359.75	9.67	-33.36
CCN1C=NC=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431519	0	36	0.0	-32.74	321.25	8.47	-24.27
CC1=NC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])N1C	REAL300018431520	0	36	0.0	-34.02	321.87	7.44	-26.58
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC2=CC=NC=C2C=C1	REAL300018431521	0	38	0.0	-38.42	341.02	8.91	-29.51
CC1=C(Br)SC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431522	0	33	0.0	-35.48	330.67	8.83	-26.65
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN=C2CCCN12	REAL300018431523	0	37	0.0	-34.52	325.18	7.96	-26.56
CS(=O)(=O)N1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018431524	0	41	0.0	-47.63	353.66	4.24	-43.39
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(F)C=N1	REAL300018431525	0	32	0.0	-38.81	300.56	6.64	-32.17
CC1=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])SC=N1	REAL300018431526	0	32	0.0	-33.76	303.09	6.15	-27.61
COC1=CC(F)=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431527	0	37	0.0	-35.12	335.09	7.76	-27.36
CC(CC1=CN=CC=N1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431528	0	37	0.0	-29.72	318.60	6.72	-23.00
CC(C)(C)C1=NC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=N1	REAL300018431529	0	43	0.0	-37.50	372.96	8.43	-29.07
COC1=CC=CC=C1N1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018431530	0	49	0.0	-38.31	398.26	8.27	-30.04
CC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C(Cl)=C1	REAL300018431531	0	36	0.0	-33.32	333.39	9.59	-23.73
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1	REAL300018431532	0	35	0.0	-45.17	339.86	9.43	-35.74
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CCC1=CC=CC(Cl)=C1	REAL300018431533	0	36	0.0	-41.19	339.60	9.75	-31.44
CC1=CC=C(C2=NC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])S2)C=C1	REAL300018431534	0	42	0.0	-35.60	386.44	10.13	-25.47
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(Cl)=CC2=CC=CN=C21	REAL300018431535	0	38	0.0	-29.05	355.70	9.42	-19.63
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=C(Cl)C=CC2=CC=CN=C21	REAL300018431536	0	38	0.0	-29.49	355.01	9.40	-20.09
CS(=O)C1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018431537	0	38	0.0	-40.66	351.40	6.99	-33.67
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl	REAL300018431538	0	35	0.0	-33.10	340.94	9.54	-23.56
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(C2=C(F)C=CC=C2F)O1	REAL300018431539	0	40	0.0	-39.65	373.91	10.45	-29.20
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])O1	REAL300018431540	0	43	0.0	-38.48	388.48	11.11	-27.37
CCC1=CC=C(C2=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])O2)C=C1	REAL300018431541	0	46	0.0	-37.25	402.31	11.73	-25.52
CCC1CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CCO1	REAL300018431542	0	40	0.0	-31.29	327.03	7.23	-24.06
CC(C)C1CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CCO1	REAL300018431543	0	43	0.0	-33.87	348.20	7.62	-26.25
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C2CCCCC2=C1	REAL300018431544	0	43	0.0	-33.34	364.03	10.96	-22.38
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCC(C2CCCCC2)CC1	REAL300018431545	0	52	0.0	-34.96	397.63	11.46	-23.50
CC(C)CC(C)CC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431546	0	47	0.0	-31.59	367.39	9.88	-21.71
CC1=CC=C(C(C)C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018431547	0	42	0.0	-36.81	358.75	10.46	-26.35
COC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1C(C)(C)C	REAL300018431548	0	49	0.0	-34.90	402.01	10.45	-24.45
COCC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])O1	REAL300018431549	0	37	0.0	-37.79	335.50	6.41	-31.38
CC(C)(C)OC1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431550	0	46	0.0	-31.79	379.58	9.53	-22.26
CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1CCCCC1	REAL300018431551	0	45	0.0	-34.86	357.18	9.91	-24.95
NS(=O)(=O)C1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018431552	0	38	0.0	-44.27	355.58	3.43	-40.84
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCC2=CC=CC(Cl)=C2C1	REAL300018431553	0	40	0.0	-35.65	352.25	10.41	-25.24
CCOC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C(C)=C1	REAL300018431554	0	43	0.0	-32.49	365.35	9.23	-23.26
COC1=CC(C)=CC=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431555	0	40	0.0	-28.44	348.73	8.41	-20.03
NC1=C(Cl)C=C(Cl)C=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431556	0	35	0.0	-33.53	341.68	7.52	-26.01
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCC(C2=CC=C(F)C=C2)C1	REAL300018431557	0	43	0.0	-39.41	367.72	10.86	-28.55
CC1=NC(C)=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])O1	REAL300018431558	0	35	0.0	-37.53	319.37	4.61	-32.92
COCC1=CSC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431559	0	37	0.0	-35.23	346.86	7.30	-27.93
CCCC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])S1	REAL300018431560	0	39	0.0	-33.31	354.27	9.86	-23.45
CC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])N=C1	REAL300018431561	0	35	0.0	-37.46	317.75	7.29	-30.17
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=NS1	REAL300018431562	0	29	0.0	-38.81	286.14	6.29	-32.52
CC(C)N1C=CN=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431563	0	39	0.0	-38.30	342.19	8.28	-30.02
CC1=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=CC=C1[N+](=O)[O-]	REAL300018431564	0	38	0.0	-36.24	337.65	9.54	-26.70
CC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC=C1Br	REAL300018431565	0	36	0.0	-34.49	338.67	9.58	-24.91
COC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC=C1Cl	REAL300018431566	0	37	0.0	-36.66	344.71	8.24	-28.42
CC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CS1	REAL300018431567	0	33	0.0	-33.73	313.20	8.22	-25.51
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=C2OC=CC2=CC=C1	REAL300018431568	0	36	0.0	-29.82	326.52	8.72	-21.10
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NN(C2=CC=CC=C2)C=C1	REAL300018431569	0	40	0.0	-39.04	358.07	9.51	-29.53
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN=C(C(F)(F)F)S1	REAL300018431570	0	32	0.0	-38.07	326.08	6.83	-31.24
CC1CSCC1[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431571	0	34	0.0	-36.57	302.23	7.61	-28.96
CCC1=NN(C)C=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431572	0	39	0.0	-33.78	343.13	7.53	-26.25
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NN2CCCCC2=C1	REAL300018431573	0	40	0.0	-37.05	345.93	7.80	-29.25
CCC1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431574	0	39	0.0	-32.71	342.07	9.82	-22.89
COC1=NC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])S1	REAL300018431575	0	33	0.0	-36.62	318.85	4.08	-32.54
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC2=CC=C(Cl)C=C2C1	REAL300018431576	0	37	0.0	-36.91	338.46	10.00	-26.91
CC1=NC=CN=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431577	0	34	0.0	-30.69	308.11	5.27	-25.42
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCC2(CC2)CC1	REAL300018431578	0	40	0.0	-33.36	329.39	9.08	-24.28
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC2=C(C=N1)OCCO2	REAL300018431579	0	38	0.0	-37.46	338.61	5.74	-31.72
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN=C2C=CC(Cl)=CN12	REAL300018431580	0	36	0.0	-35.65	344.90	9.41	-26.24
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1C[C@@H]2CC[C@@H](C2)C1	REAL300018431581	0	40	0.0	-28.32	299.47	9.09	-19.23
CC1=CC=CN2C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CN=C12	REAL300018431582	0	39	0.0	-34.44	347.47	9.42	-25.02
CCN1N=CN=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431583	0	35	0.0	-30.34	314.72	7.64	-22.70
CCN1N=CN=C1CN[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431583	1	34	-1.0	-48.46	310.76	6.45	-42.01
CN1C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CN=C1Cl	REAL300018431584	0	33	0.0	-34.69	316.35	7.29	-27.40
CN1C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CN=C1Br	REAL300018431585	0	33	0.0	-34.58	320.65	7.32	-27.26
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300018431586	0	39	0.0	-45.16	358.50	8.28	-36.88
O=C([O-])[C@H](CCSC(F)(F)F)NCC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300018431586	1	38	-1.0	-49.86	361.61	7.31	-42.55
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(C(F)(F)F)=NN1	REAL300018431587	0	33	0.0	-38.82	322.40	5.80	-33.02
CC1=CN=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])N1C	REAL300018431588	0	36	0.0	-40.16	321.65	7.31	-32.85
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC2=C(F)C=CC=C2N1	REAL300018431589	0	37	0.0	-35.60	339.73	8.49	-27.11
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC2=CC=C(F)C=C2N1	REAL300018431590	0	37	0.0	-37.73	339.63	8.48	-29.25
CCOC1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=N1	REAL300018431591	0	39	0.0	-38.96	350.36	6.06	-32.90
CC1=C(Cl)C=CC=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431592	0	36	0.0	-32.52	330.80	9.46	-23.06
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC2=CC=NC=C2S1	REAL300018431593	0	35	0.0	-38.74	332.14	8.17	-30.57
CC1=CC=CC2=NC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])N21	REAL300018431594	0	39	0.0	-32.35	330.95	9.07	-23.28
CC(CCC1=NNC2=CC=CC=C21)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431595	0	45	0.0	-38.48	380.11	9.07	-29.41
C=CCCCCCC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431596	0	45	0.0	-33.11	370.37	10.34	-22.77
C=CCCCCC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431597	0	42	0.0	-33.17	348.87	9.56	-23.61
CC1=CC(Cl)=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431598	0	36	0.0	-32.65	338.15	9.59	-23.06
COCC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018431599	0	40	0.0	-35.01	356.40	8.20	-26.81
COCC(CC(C)(C)C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431600	0	45	0.0	-29.26	356.40	7.43	-21.83
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC2=CC=CC(F)=C2N=C1	REAL300018431601	0	38	0.0	-39.42	348.75	8.91	-30.51
CC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC2=CC=CN=C12	REAL300018431602	0	41	0.0	-36.44	360.42	9.58	-26.86
CC(C)C1CCCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300018431603	0	45	0.0	-33.72	353.88	9.50	-24.22
CC1=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])SN=N1	REAL300018431604	0	31	0.0	-38.15	300.50	5.62	-32.53
CCCOC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1C	REAL300018431605	0	46	0.0	-34.59	394.26	10.24	-24.35
COC1=C(C)C=NC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1C	REAL300018431606	0	42	0.0	-29.22	363.53	7.27	-21.95
COC1=CC2=CC=CC=C2C=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431607	0	43	0.0	-29.62	373.09	10.02	-19.60
CCC1CCCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300018431608	0	42	0.0	-34.27	338.45	9.09	-25.18
CS(=O)(=O)C1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])S1	REAL300018431609	0	36	0.0	-43.52	352.27	5.08	-38.44
NC1=C(F)C=CC=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431610	0	35	0.0	-32.54	317.35	6.58	-25.96
CC1CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CCN1CC1=CC=CC=C1	REAL300018431611	0	51	0.0	-33.36	408.81	9.56	-23.80
CC1CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300018431611	1	52	1.0	-78.79	411.56	11.73	-67.06
CC1CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300018431611	1	52	1.0	-81.23	401.60	11.20	-70.03
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(C(F)F)C=C1	REAL300018431612	0	36	0.0	-35.16	333.34	9.33	-25.83
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC2=CC(Cl)=CN=C2O1	REAL300018431613	0	35	0.0	-43.41	340.75	6.44	-36.97
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC2=C1CCC2	REAL300018431614	0	40	0.0	-31.73	343.49	10.23	-21.50
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NC(Cl)=CS1	REAL300018431615	0	29	0.0	-30.84	303.10	6.02	-24.82
O=C([O-])[C@H](CCSC(F)(F)F)NCC1=NC(Cl)=CS1	REAL300018431615	1	28	-1.0	-39.66	301.03	4.90	-34.76
COC1=NSC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431616	0	33	0.0	-36.74	317.33	4.35	-32.39
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NC=CC2=CC=CC=C21	REAL300018431617	0	38	0.0	-29.36	336.82	8.69	-20.67
CC1=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=NN1C	REAL300018431618	0	36	0.0	-37.71	319.61	6.69	-31.02
CCN(CC)C1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1F	REAL300018431619	0	47	0.0	-39.03	400.61	9.53	-29.50
COC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C(SC)C=C1OC	REAL300018431620	0	45	0.0	-31.26	395.69	8.61	-22.65
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431621	0	44	0.0	-41.49	371.98	10.82	-30.67
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC2CCC(C2)C1	REAL300018431622	0	40	0.0	-28.03	299.34	9.06	-18.97
CC1CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC(C2=CC=CC=C2)C1	REAL300018431623	0	49	0.0	-34.99	393.76	11.78	-23.21
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN=C(C2CC2)O1	REAL300018431624	0	36	0.0	-37.84	330.05	5.77	-32.07
CC(C)(C)C1CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300018431625	0	42	0.0	-32.78	337.25	8.84	-23.94
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NC2=CC=C(F)C=C2S1	REAL300018431626	0	35	0.0	-32.08	339.41	7.98	-24.10
COC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC2=CC=CC=C21	REAL300018431627	0	43	0.0	-35.85	375.81	10.07	-25.78
CCOC1=CN=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431628	0	39	0.0	-36.12	347.62	6.87	-29.25
CCOC1=CC(F)=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431629	0	40	0.0	-35.94	359.11	8.76	-27.18
COC1=CC=C(C(C)C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018431630	0	43	0.0	-38.55	366.82	9.07	-29.48
CN1N=C(C2CC2)C=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431631	0	40	0.0	-35.01	353.68	8.14	-26.87
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC[N@@H+]2CCCC2C1	REAL300018431632	0	43	1.0	-77.73	341.53	8.77	-68.96
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC[N@H+]2CCCC2C1	REAL300018431632	1	43	1.0	-76.65	340.18	8.71	-67.94
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCC2(CCCCC2)CC1	REAL300018431633	0	49	0.0	-34.90	365.09	10.25	-24.65
CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C(C)C1=CC=CC=C1	REAL300018431634	0	42	0.0	-35.67	342.97	9.91	-25.76
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC2=C(C1)C1=CC=CC=C1N2	REAL300018431635	0	41	0.0	-38.50	340.79	8.93	-29.57
COC1=CC=CC2=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=CC=C12	REAL300018431636	0	43	0.0	-33.16	369.37	9.92	-23.24
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=NN1CC1CC1	REAL300018431637	0	40	0.0	-35.58	354.55	8.46	-27.12
CC(CCC1=CC=CN=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431638	0	41	0.0	-38.44	353.00	8.80	-29.64
CC(C)C1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431639	0	42	0.0	-32.23	359.40	10.31	-21.92
NS(=O)(=O)C1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])O1	REAL300018431640	0	35	0.0	-46.60	338.75	1.59	-45.01
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1	REAL300018431641	0	44	0.0	-38.29	379.65	11.49	-26.80
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCC2(CCOCC2)CC1	REAL300018431642	0	47	0.0	-36.79	356.64	7.90	-28.89
COC1=CN=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1C	REAL300018431643	0	39	0.0	-35.01	339.88	6.63	-28.38
CCC1=CNC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=N1	REAL300018431644	0	36	0.0	-39.44	321.96	6.46	-32.98
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CCC1=CC=C(F)C=C1Cl	REAL300018431645	0	36	0.0	-42.33	343.00	9.72	-32.61
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC2=CN=CC=C2O1	REAL300018431646	0	35	0.0	-40.95	323.94	7.26	-33.69
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(C(F)(F)F)S1	REAL300018431647	0	33	0.0	-37.64	330.04	8.70	-28.94
CC1=C2C=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])NC2=CC=C1	REAL300018431648	0	40	0.0	-35.64	352.85	9.01	-26.63
CCOC1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018431649	0	43	0.0	-31.30	352.34	7.96	-23.34
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CSC(C(F)(F)F)=C1	REAL300018431650	0	33	0.0	-38.90	331.94	8.61	-30.29
CCCOC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C(C)=C1	REAL300018431651	0	46	0.0	-32.22	386.85	10.03	-22.19
CC1=C(C)NC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=N1	REAL300018431652	0	36	0.0	-39.60	322.43	6.32	-33.28
COC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1OC1CC1	REAL300018431653	0	45	0.0	-38.01	388.97	9.26	-28.75
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCC2(CCCC2)CC1	REAL300018431654	0	46	0.0	-33.76	355.90	9.94	-23.82
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(C(F)F)N=C1	REAL300018431655	0	35	0.0	-40.71	329.35	7.59	-33.12
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCC2=CC=CC=C2CC1	REAL300018431656	0	43	0.0	-33.60	352.23	10.43	-23.17
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NC=C(Br)S1	REAL300018431657	0	29	0.0	-30.81	307.82	6.34	-24.47
O=C([O-])[C@H](CCSC(F)(F)F)NCC1=NC=C(Br)S1	REAL300018431657	1	28	-1.0	-39.51	305.75	5.21	-34.30
CCC1(C)CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018431658	0	45	0.0	-34.04	347.59	9.19	-24.85
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCCC2=CC=CC=C2C1	REAL300018431659	0	43	0.0	-37.71	350.51	10.41	-27.30
CN1C=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C(C(F)F)=N1	REAL300018431660	0	36	0.0	-31.15	331.56	7.13	-24.02
CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1CCCCCC1	REAL300018431661	0	45	0.0	-32.36	345.74	9.54	-22.82
CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018431662	0	45	0.0	-29.76	386.65	10.82	-18.94
CCC1(CC)CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018431663	0	48	0.0	-34.09	361.77	9.70	-24.39
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC2=C1CCOC2	REAL300018431664	0	41	0.0	-32.49	346.01	8.36	-24.13
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1CC1C1=CC=C(F)C=C1	REAL300018431665	0	40	0.0	-37.93	354.76	10.57	-27.36
CC(CC1=COC2=CC=CC=C12)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431666	0	42	0.0	-38.09	360.40	10.06	-28.03
NS(=O)(=O)C1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431667	0	38	0.0	-39.00	353.41	3.34	-35.66
CCCN1N=CC=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431668	0	39	0.0	-34.02	345.27	7.71	-26.31
CC1=CC=C2C=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])NC2=C1	REAL300018431669	0	40	0.0	-35.42	354.59	9.07	-26.35
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=C2CCCN2N=C1	REAL300018431670	0	37	0.0	-38.23	325.70	7.00	-31.23
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NN2CCCC2=C1	REAL300018431671	0	37	0.0	-37.44	325.71	6.90	-30.54
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NC=C(C(F)(F)F)S1	REAL300018431672	0	32	0.0	-32.30	326.69	6.78	-25.52
O=C([O-])[C@H](CCSC(F)(F)F)NCC1=NC=C(C(F)(F)F)S1	REAL300018431672	1	31	-1.0	-36.55	327.93	5.72	-30.83
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCCCC(C2=CC=CC=C2)C1	REAL300018431673	0	49	0.0	-36.11	388.90	11.70	-24.41
CC(C)C1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300018431674	0	42	0.0	-34.25	343.64	9.19	-25.06
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC2=CC=CN=C2O1	REAL300018431675	0	35	0.0	-43.71	321.83	5.87	-37.84
CC1=CC(C)=CC(C2=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C2)=C1	REAL300018431676	0	49	0.0	-35.88	418.36	13.21	-22.67
CC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC=C1N1C=NC=N1	REAL300018431677	0	42	0.0	-38.52	368.13	11.84	-26.68
CC1CCCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018431678	0	42	0.0	-35.81	331.51	8.89	-26.92
CCC1CCCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018431679	0	45	0.0	-35.71	349.47	9.53	-26.18
CC1(C)CCCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018431680	0	45	0.0	-35.24	337.42	8.96	-26.28
CC(C)(C)C1CCCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300018431681	0	51	0.0	-35.26	380.74	10.32	-24.94
CC1CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CCN1C	REAL300018431682	0	41	0.0	-33.28	325.95	5.58	-27.70
CC1CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC[N@@H+]1C	REAL300018431682	1	42	1.0	-80.15	328.87	7.88	-72.27
CC1CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC[N@H+]1C	REAL300018431682	1	42	1.0	-77.76	335.86	8.20	-69.56
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC2=CC(F)=CC=C2O1	REAL300018431683	0	36	0.0	-39.18	335.63	9.06	-30.12
CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1CCCO1	REAL300018431684	0	37	0.0	-34.73	306.03	6.14	-28.59
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(OCC(F)F)C=C1	REAL300018431685	0	40	0.0	-38.71	365.72	9.01	-29.70
COCC1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431686	0	40	0.0	-35.44	356.40	8.19	-27.25
CN(C)CC1=NC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CS1	REAL300018431687	0	40	0.0	-36.01	361.73	5.07	-30.94
CN(C)CC1=NC(CN[C@@H](CCSC(F)(F)F)C(=O)[O-])=CS1	REAL300018431687	1	39	-1.0	-50.83	363.36	4.01	-46.82
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431688	0	50	0.0	-42.38	403.58	9.20	-33.18
CC1=CC=C(CC[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018431689	0	39	0.0	-38.33	344.25	9.92	-28.41
COC1=CC(C)=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1OC	REAL300018431690	0	44	0.0	-36.70	374.87	8.27	-28.43
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC=C1C1CC1	REAL300018431691	0	40	0.0	-30.19	342.21	10.39	-19.80
CC1=C(Br)C=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])S1	REAL300018431692	0	33	0.0	-33.45	332.89	8.93	-24.52
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CCC1=CC=C(F)C=C1F	REAL300018431693	0	36	0.0	-43.04	332.56	9.27	-33.77
CC1=CC(CC[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC(C)=C1	REAL300018431694	0	42	0.0	-37.30	363.52	10.49	-26.81
COC1=CC=C(CC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C(C)=C1OC	REAL300018431695	0	50	0.0	-41.37	409.09	9.46	-31.91
COC1=CC=C(N2C=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=N2)C=C1	REAL300018431696	0	44	0.0	-37.84	389.66	8.98	-28.86
CC(CCC1=CSC=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431697	0	39	0.0	-34.82	348.16	9.52	-25.30
COCCC1=CC=C(OCC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018431698	0	50	0.0	-31.82	422.94	9.21	-22.61
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1	REAL300018431699	0	46	0.0	-36.40	391.94	11.75	-24.65
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(C2=CC=CC=N2)=NN1	REAL300018431700	0	39	0.0	-36.29	355.37	6.63	-29.66
CC(CC1=CN(C)N=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431701	0	39	0.0	-43.42	339.28	7.53	-35.89
CN1N=CC2=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CN=C21	REAL300018431702	0	38	0.0	-40.41	345.64	7.60	-32.81
CC(CCC1=CC=C(F)C=C1F)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431703	0	42	0.0	-36.79	364.91	10.59	-26.20
COCC(CC1CCOCC1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431704	0	47	0.0	-28.34	374.19	6.64	-21.70
CN1C=C(CCC[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=N1	REAL300018431705	0	39	0.0	-38.87	345.84	7.77	-31.10
CN1CCN(C2=NC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=N2)CC1	REAL300018431706	0	48	0.0	-38.89	404.70	6.75	-32.14
C[NH+]1CCN(C2=NC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=N2)CC1	REAL300018431706	1	49	1.0	-74.10	407.60	9.11	-64.99
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC=C(C2=CC=C(Cl)C=C2)CC1	REAL300018431707	0	44	0.0	-37.90	385.04	11.78	-26.12
CC1CCC2=C(C1)SC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=N2	REAL300018431708	0	42	0.0	-29.74	370.65	8.82	-20.92
CCC1=CN=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])S1	REAL300018431709	0	35	0.0	-30.14	329.52	7.18	-22.96
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(F)N=C1	REAL300018431710	0	32	0.0	-38.23	302.60	6.63	-31.60
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCC2COCCC2C1	REAL300018431711	0	44	0.0	-31.80	345.68	7.98	-23.82
CC1(C)CC2(CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C2)CO1	REAL300018431712	0	44	0.0	-38.77	365.66	8.03	-30.74
CC1CC2(CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C2)CO1	REAL300018431713	0	41	0.0	-36.43	331.06	6.72	-29.71
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCOC2=CC=CC=C2C1	REAL300018431714	0	41	0.0	-35.90	344.60	8.68	-27.22
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCCC2=C(C=CS2)C1	REAL300018431715	0	40	0.0	-38.15	343.07	9.59	-28.56
CN1C=NC2=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C21	REAL300018431716	0	39	0.0	-36.28	339.74	9.70	-26.58
COC1=CC=C(C)C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431717	0	40	0.0	-34.20	343.46	8.29	-25.91
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NOC(C2CCC2)=C1	REAL300018431718	0	39	0.0	-38.22	346.48	8.72	-29.50
O=C([O-])[C@H](CCSC(F)(F)F)NCC1=NOC(C2CCC2)=C1	REAL300018431718	1	38	-1.0	-46.02	347.44	7.66	-38.36
CC1(C2=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=NO2)CC1	REAL300018431719	0	39	0.0	-37.00	346.75	8.54	-28.46
CC1(C2=CC(CN[C@@H](CCSC(F)(F)F)C(=O)[O-])=NO2)CC1	REAL300018431719	1	38	-1.0	-51.17	348.38	7.48	-43.69
CCC1=CC=CC=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431720	0	39	0.0	-31.27	334.83	9.75	-21.52
CC1=CC(F)=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431721	0	36	0.0	-33.29	327.83	9.16	-24.13
CC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C(C)=C1C	REAL300018431722	0	42	0.0	-31.23	348.73	10.11	-21.12
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN=C2CCCCCN12	REAL300018431723	0	43	0.0	-32.94	357.35	8.88	-24.06
COC1=CC=C2SC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC2=C1	REAL300018431724	0	40	0.0	-36.14	366.11	9.21	-26.93
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(C2=CC=CC=C2)=NO1	REAL300018431725	0	39	0.0	-42.44	356.30	9.62	-32.82
CCN1CCC2=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC=C21	REAL300018431726	0	45	0.0	-34.01	372.46	8.56	-25.45
CC1(C)CC2(CO1)CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC2	REAL300018431727	0	50	0.0	-37.64	384.63	8.71	-28.93
CSC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1Cl	REAL300018431728	0	37	0.0	-34.25	354.41	9.86	-24.39
CC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC=C1C1CC1	REAL300018431729	0	43	0.0	-32.82	366.21	11.01	-21.81
COC1=CC=CC2=C1CCCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C2	REAL300018431730	0	47	0.0	-39.75	380.53	9.87	-29.88
CCOC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC=N1	REAL300018431731	0	39	0.0	-34.41	348.12	6.03	-28.38
CC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1C1CC1	REAL300018431732	0	43	0.0	-33.82	367.77	11.10	-22.72
CC1=NN(C2=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C(C)=C2)C=C1	REAL300018431733	0	46	0.0	-36.22	395.11	10.82	-25.40
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC(C2CCC2)C1	REAL300018431734	0	40	0.0	-34.93	323.39	8.79	-26.14
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN=C(C2CCOCC2)O1	REAL300018431735	0	43	0.0	-38.66	373.61	4.92	-33.74
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NOC(C2CC2)=C1	REAL300018431736	0	36	0.0	-38.28	329.91	8.20	-30.08
O=C([O-])[C@H](CCSC(F)(F)F)NCC1=NOC(C2CC2)=C1	REAL300018431736	1	35	-1.0	-51.39	329.38	7.05	-44.34
CC1OC2=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C2C1C	REAL300018431737	0	44	0.0	-35.61	373.40	9.53	-26.08
CC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1OC(F)F	REAL300018431738	0	40	0.0	-32.75	360.67	8.80	-23.95
CC(C)C1=CC=C(O)C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431739	0	43	0.0	-35.67	369.23	7.78	-27.89
CC1=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])NN=C1C(F)(F)F	REAL300018431740	0	36	0.0	-37.46	337.72	6.38	-31.08
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCC2(CCC2)CC1	REAL300018431741	0	43	0.0	-34.51	343.94	9.50	-25.01
CC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1O	REAL300018431742	0	37	0.0	-34.11	332.43	6.37	-27.74
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NC(C2CC2)=CS1	REAL300018431743	0	36	0.0	-30.10	337.17	7.70	-22.40
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN(CC2CC2)N=N1	REAL300018431744	0	39	0.0	-44.32	348.73	7.28	-37.04
O=C([O-])[C@H](CCSC(F)(F)F)NCC1=CN(CC2CC2)N=N1	REAL300018431744	1	38	-1.0	-56.96	350.34	6.22	-50.74
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C2CCOC2=C1	REAL300018431745	0	38	0.0	-32.98	335.03	8.23	-24.75
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NC2=C(CCCC2)N1	REAL300018431746	0	40	0.0	-38.80	342.13	7.46	-31.34
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C2COCCC2=C1	REAL300018431747	0	41	0.0	-35.43	353.73	8.51	-26.92
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1	REAL300018431748	0	41	0.0	-38.55	363.46	8.24	-30.31
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC(COCC2=CC=CC=C2)C1	REAL300018431749	0	47	0.0	-34.48	403.86	10.46	-24.02
CSC1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431750	0	37	0.0	-32.02	339.40	9.41	-22.61
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCC2=CC(Cl)=CC=C2C1	REAL300018431751	0	40	0.0	-38.50	355.22	10.51	-27.99
CC1(C)C2CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC21	REAL300018431752	0	40	0.0	-31.02	326.52	8.97	-22.05
CCN1C=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=N1	REAL300018431753	0	36	0.0	-37.80	325.74	7.04	-30.76
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(CC2CC2)S1	REAL300018431754	0	40	0.0	-33.44	364.38	10.64	-22.80
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(OC2CC2)C=C1	REAL300018431755	0	41	0.0	-36.59	361.87	9.44	-27.15
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(OC(F)(F)F)C=C1F	REAL300018431756	0	37	0.0	-30.89	352.88	8.27	-22.62
CC1=NC=CN1C1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C(C)=C1	REAL300018431757	0	46	0.0	-38.54	394.38	11.40	-27.14
CC1=C(C)N(C2=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C2)C=N1	REAL300018431758	0	46	0.0	-41.16	399.07	12.08	-29.08
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1	REAL300018431759	0	47	0.0	-33.86	396.29	12.50	-21.36
C[NH+](C)CCC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018431760	0	48	1.0	-71.13	402.17	11.21	-59.92
CC1=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])OC2=CC=C(F)C=C12	REAL300018431761	0	39	0.0	-37.27	353.01	9.59	-27.68
CC(CC1=CC=C(Cl)C=C1F)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431762	0	39	0.0	-42.76	359.32	10.33	-32.43
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431763	0	43	0.0	-36.23	380.09	9.55	-26.68
CCCN1C=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=N1	REAL300018431764	0	39	0.0	-37.59	347.24	7.80	-29.79
CC(C)N1C=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=N1	REAL300018431765	0	39	0.0	-37.10	344.41	7.55	-29.55
CC(C)(C)C1=CN=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431766	0	44	0.0	-33.50	370.58	8.89	-24.61
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NN(CC(F)(F)F)C=C1	REAL300018431767	0	36	0.0	-42.92	343.61	7.53	-35.39
CN1C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=NC2=C1CCCC2	REAL300018431768	0	43	0.0	-40.42	363.59	9.12	-31.30
CC1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=N1	REAL300018431769	0	35	0.0	-37.89	317.90	7.26	-30.63
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC2=CC=CC=C2C=N1	REAL300018431770	0	38	0.0	-37.68	342.49	8.90	-28.78
COC1=NC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC=C1C	REAL300018431771	0	39	0.0	-38.94	348.63	5.85	-33.09
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC(C(F)F)=C1F	REAL300018431772	0	36	0.0	-31.97	339.92	9.40	-22.57
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC2=C1COCC2	REAL300018431773	0	41	0.0	-32.54	345.96	8.39	-24.15
CCOC1=CC=C(Cl)C=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431774	0	40	0.0	-30.67	368.05	9.26	-21.41
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC2=C(CCCC2)O1	REAL300018431775	0	40	0.0	-35.68	345.62	9.29	-26.39
CCC(C)N1N=CC=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431776	0	42	0.0	-32.63	358.49	8.11	-24.52
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN(C2CCCCC2)N=C1	REAL300018431777	0	46	0.0	-36.63	383.83	9.44	-27.19
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC2CCCCC2C1	REAL300018431778	0	43	0.0	-33.41	344.29	9.65	-23.76
COC1=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=CC=C1C(C)(C)C	REAL300018431779	0	49	0.0	-27.82	392.85	10.13	-17.69
CN1C=C(Br)N=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431780	0	33	0.0	-30.70	322.69	7.33	-23.37
COC1=CC(C)=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=N1	REAL300018431781	0	39	0.0	-36.36	343.61	5.79	-30.57
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NC2=CC=CC=C2S1	REAL300018431782	0	35	0.0	-31.14	331.68	7.88	-23.26
COC1=CC=CC(C2CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C2)=C1	REAL300018431783	0	44	0.0	-38.05	361.21	8.93	-29.12
CC1=NOC(C2CC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C2)=N1	REAL300018431784	0	38	0.0	-37.96	338.64	5.88	-32.08
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC(C2CCOCC2)C1	REAL300018431785	0	44	0.0	-34.82	359.89	8.13	-26.69
CCCN1C=NC=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431786	0	39	0.0	-31.99	339.61	9.37	-22.62
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC=CC1=CC=C2OCOC2=C1	REAL300018431787	0	40	0.0	-39.98	358.44	8.41	-31.57
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(CC2CCC2)C=C1	REAL300018431788	0	46	0.0	-32.52	390.25	11.91	-20.61
COC1=CC=C(CC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C(C)=C1	REAL300018431789	0	46	0.0	-39.06	379.50	9.44	-29.62
CCC1=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=NN1CC	REAL300018431790	0	42	0.0	-34.88	354.63	8.19	-26.69
CC1=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C(C(F)(F)F)=CO1	REAL300018431791	0	36	0.0	-26.68	337.57	8.16	-18.52
CC(F)(F)C1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431792	0	39	0.0	-33.82	354.54	9.99	-23.83
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(C2=CSC=C2)N=C1	REAL300018431793	0	39	0.0	-36.39	364.27	9.25	-27.14
COC1=CC=C(CCC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C(C)=C1	REAL300018431794	0	49	0.0	-37.95	397.83	10.24	-27.71
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC2CCCCCC2C1	REAL300018431795	0	46	0.0	-33.10	351.85	9.96	-23.14
CC1CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC2=CC=CC=C21	REAL300018431796	0	46	0.0	-38.00	367.79	10.88	-27.12
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(C2=CSC=C2)C=C1	REAL300018431797	0	40	0.0	-35.45	366.92	10.89	-24.56
CCOC1=CC(CCC(C)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CC=C1O	REAL300018431798	0	50	0.0	-40.98	415.16	8.52	-32.46
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC2=CC(Cl)=CC=C21	REAL300018431799	0	39	0.0	-32.42	356.86	11.03	-21.39
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC(SC(F)(F)F)=C1	REAL300018431800	0	37	0.0	-35.08	357.73	9.92	-25.16
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C2CCOCC2=C1	REAL300018431801	0	41	0.0	-35.05	353.72	8.51	-26.54
CC1=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])SC2=CC(F)=CC=C12	REAL300018431802	0	39	0.0	-36.70	359.88	10.48	-26.22
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(C2=CC=NC=C2)=NN1	REAL300018431803	0	39	0.0	-39.78	355.95	6.63	-33.15
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC=CC1=CC=NC=C1	REAL300018431804	0	36	0.0	-38.83	327.40	7.99	-30.84
CCC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])N=C1	REAL300018431805	0	38	0.0	-36.51	337.08	7.97	-28.54
COC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1OCCO	REAL300018431806	0	45	0.0	-41.49	393.31	5.51	-35.98
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC2=CN=CC=C2C=C1	REAL300018431807	0	38	0.0	-38.68	342.33	8.94	-29.74
CC1=CC2=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C2O1	REAL300018431808	0	39	0.0	-29.01	348.41	9.54	-19.47
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(C(F)(F)F)C=C1F	REAL300018431809	0	36	0.0	-39.75	344.59	9.53	-30.22
CC(C)OC1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1F	REAL300018431810	0	43	0.0	-36.33	376.84	9.40	-26.93
CC1=NN(C2CCCC2)C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300018431811	0	46	0.0	-33.50	388.94	9.54	-23.96
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=NN1CC(F)F	REAL300018431812	0	36	0.0	-38.27	336.91	7.23	-31.04
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC2=C[NH+]=CC=C2N1	REAL300018431813	0	37	1.0	-71.10	331.38	7.13	-63.97
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CN(C2=CC=CC(F)=C2)N=C1	REAL300018431814	0	40	0.0	-38.56	366.57	9.75	-28.81
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NN(C2CCC2)C=C1	REAL300018431815	0	40	0.0	-37.18	349.56	8.14	-29.04
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NN(CC(F)F)C=C1	REAL300018431816	0	36	0.0	-41.10	335.42	7.28	-33.82
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NN(C2CC2(F)F)C=C1	REAL300018431817	0	37	0.0	-41.85	347.25	7.90	-33.95
CC1=CN(C)C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=N1	REAL300018431818	0	36	0.0	-28.95	320.53	7.34	-21.61
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC2CCCC(C2)C1	REAL300018431819	0	43	0.0	-34.70	330.30	9.11	-25.59
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=NN(C2CCCC2)C=C1	REAL300018431820	0	43	0.0	-36.67	367.12	8.82	-27.85
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=C2OC=CC2=C(F)C=C1	REAL300018431821	0	36	0.0	-31.96	332.95	8.79	-23.17
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=C2OC=CC2=CC(Cl)=C1	REAL300018431822	0	36	0.0	-32.06	345.41	9.30	-22.76
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC=CC1=CC=CC=C1	REAL300018431823	0	37	0.0	-34.80	331.06	9.73	-25.07
COC1=CC=C2SC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=NC2=C1	REAL300018431824	0	39	0.0	-31.73	360.37	7.11	-24.62
CN1N=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1C1=CC=CO1	REAL300018431825	0	40	0.0	-38.20	360.81	7.71	-30.49
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(C2CCCCC2)C=C1	REAL300018431826	0	49	0.0	-33.41	403.19	12.28	-21.13
CC1=NN(C2CCC2)C=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431827	0	43	0.0	-34.08	369.16	8.84	-25.24
COC1=CC=CC=C1C=CC[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431828	0	41	0.0	-34.46	358.59	9.04	-25.42
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(C2=CC=CC=N2)N=C1	REAL300018431829	0	41	0.0	-38.52	368.37	8.73	-29.79
CN1N=C(C2=CC=CO2)C=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431830	0	40	0.0	-35.81	363.32	7.68	-28.13
CC(C)(C)N1CCCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300018431831	0	47	0.0	-32.40	359.52	6.83	-25.57
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(CC2=CC=CC=C2)C=C1	REAL300018431832	0	46	0.0	-35.36	404.13	12.93	-22.43
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC(C2=CC=CC=C2)=CC=N1	REAL300018431833	0	42	0.0	-36.97	368.77	9.99	-26.98
CC1=CC=C(C2CCC([NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])CC2)C=C1	REAL300018431834	0	49	0.0	-37.19	398.75	11.97	-25.22
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(CF)C=C1	REAL300018431835	0	36	0.0	-36.02	329.31	9.29	-26.73
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C2SC=CC2=C1	REAL300018431836	0	36	0.0	-35.10	336.11	9.77	-25.33
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1	REAL300018431837	0	42	0.0	-37.37	368.59	10.06	-27.31
CC(CC1=CN(C)N=C1)[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431838	0	39	0.0	-43.42	339.28	7.53	-35.89
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CC2CC=CCC2C1	REAL300018431839	0	41	0.0	-34.00	336.14	9.54	-24.46
CC1=CC=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1C(F)(F)F	REAL300018431840	0	39	0.0	-36.03	344.21	9.98	-26.05
C=CCN1C=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=N1	REAL300018431841	0	37	0.0	-34.18	336.32	7.62	-26.56
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC2=NNC=C2C=C1	REAL300018431842	0	36	0.0	-36.12	325.43	7.10	-29.02
CCC(C)C1=CC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300018431843	0	45	0.0	-32.45	377.85	10.98	-21.47
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCC2(C1)CCOCC2	REAL300018431844	0	44	0.0	-35.81	349.42	7.63	-28.18
CN1C(CC2=CC=CC=C2)=CN=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431845	0	46	0.0	-40.93	400.80	10.98	-29.95
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=CC2=C1CCCC2	REAL300018431846	0	43	0.0	-32.17	356.70	10.83	-21.34
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431847	0	40	0.0	-38.26	361.83	10.37	-27.89
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(N2C=CN=N2)C=C1	REAL300018431848	0	39	0.0	-42.20	353.70	8.38	-33.82
CC1=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])C=CC2=CC=CC=C21	REAL300018431849	0	42	0.0	-33.43	356.98	11.17	-22.26
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431850	0	51	0.0	-32.87	426.52	10.11	-22.76
COC1=C2C=CNC2=CC=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431851	0	41	0.0	-29.33	360.93	7.91	-21.42
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]CC1=CC=C(N2CCC(O)C2)C=C1	REAL300018431852	0	46	0.0	-35.73	390.37	5.59	-30.14
CCCN1N=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=C1C	REAL300018431853	0	42	0.0	-37.78	364.22	8.36	-29.42
CC1=CC(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])=CN=C1N1C=CC=N1	REAL300018431854	0	42	0.0	-40.60	373.46	9.81	-30.79
O=C([O-])[C@H](CCSC(F)(F)F)[NH2+]C1CCC1CC1=CC=CC=C1	REAL300018431855	0	43	0.0	-34.92	370.57	11.10	-23.82
CCCN1N=C(C)C=C1C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300018431856	0	42	0.0	-32.88	362.48	8.34	-24.54
CC(C)(C)C1=NC=C(C[NH2+][C@@H](CCSC(F)(F)F)C(=O)[O-])O1	REAL300018431857	0	41	0.0	-36.43	358.38	5.88	-30.55
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)O1	REAL300018431858	0	44	0.0	-63.89	362.50	12.30	-51.59
O=C([O-])C1=CC=CC=C1C1=CC=C(CN[C@@H]2CCC3=CC(F)=CC=C32)O1	REAL300018431858	1	43	-1.0	-55.61	361.85	11.12	-44.49
O=C([O-])C1=CC=C(COC2=CC=CC=C2C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)C=C1	REAL300018431859	0	51	0.0	-88.56	416.18	13.13	-75.43
O=C([O-])C1=CC=C(COC2=CC=CC=C2CN[C@@H]2CCC3=CC(F)=CC=C32)C=C1	REAL300018431859	1	50	-1.0	-59.25	413.34	11.89	-47.36
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+][C@@H]3CCC4=CC(F)=CC=C43)O2)C=C1	REAL300018431860	0	44	0.0	-83.40	366.23	11.63	-71.77
O=C([O-])C1=CC=C(C2=CC=C(CN[C@@H]3CCC4=CC(F)=CC=C43)O2)C=C1	REAL300018431860	1	43	-1.0	-49.69	365.60	10.50	-39.19
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+][C@@H]3CCC4=CC(F)=CC=C43)O2)C=C1	REAL300018431861	0	44	0.0	-83.40	366.23	11.63	-71.77
O=C([O-])C1=CC=C(C2=CC=C(CN[C@@H]3CCC4=CC(F)=CC=C43)O2)C=C1	REAL300018431861	1	43	-1.0	-49.69	365.60	10.50	-39.19
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[NH2+][C@@H]1CCC2=CC(F)=CC=C21	REAL300018431862	0	44	0.0	-57.51	363.06	11.14	-46.37
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1CN[C@@H]1CCC2=CC(F)=CC=C21	REAL300018431862	1	43	-1.0	-58.90	359.92	9.69	-49.21
CC1=CC(C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)=CC(C)=C1OCC(=O)[O-]	REAL300018431863	0	47	0.0	-87.30	381.22	11.64	-75.66
O=C([O-])CCC[NH+]1CCC([NH2+][C@@H]2CCC3=CC(F)=CC=C32)CC1	REAL300018431864	0	49	1.0	-123.00	365.21	10.69	-112.31
O=C([O-])CCC[NH+]1CCC(N[C@@H]2CCC3=CC(F)=CC=C32)CC1	REAL300018431864	1	48	0.0	-57.32	363.71	9.51	-47.81
O=C([O-])CCCN1CCC([NH2+][C@@H]2CCC3=CC(F)=CC=C32)CC1	REAL300018431864	1	48	0.0	-73.17	363.24	8.50	-64.67
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+][C@@H]1CCC2=CC(F)=CC=C21	REAL300018431865	0	46	0.0	-76.48	371.71	9.62	-66.86
O=C([O-])COC1=CC=C(C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)C=C1	REAL300018431866	0	41	0.0	-83.20	339.21	10.22	-72.98
O=C([O-])COC1=CC=C(C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)C=C1	REAL300018431867	0	41	0.0	-83.20	339.21	10.22	-72.98
CC(OC1=CC=C(C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)C=C1)C(=O)[O-]	REAL300018431868	0	44	0.0	-82.36	355.18	10.65	-71.71
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)C=C1	REAL300018431869	0	44	0.0	-86.81	364.89	9.78	-77.03
O=C([O-])C=CC1=CC=C(C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)O1	REAL300018431870	0	38	0.0	-80.47	323.58	7.88	-72.59
O=C([O-])C=CC1=CC=C(CN[C@@H]2CCC3=CC(F)=CC=C32)O1	REAL300018431870	1	37	-1.0	-52.34	322.97	6.74	-45.60
O=C([O-])C(F)(F)C1CCCC([NH2+][C@@H]2CCC3=CC(F)=CC=C32)C1	REAL300018431871	0	43	0.0	-67.83	336.70	10.00	-57.83
O=C([O-])C(F)(F)C1CCC([NH2+][C@@H]2CCC3=CC(F)=CC=C32)C1	REAL300018431872	0	40	0.0	-65.42	316.70	9.38	-56.04
O=C([O-])C1=CC=C(C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)C=C1Cl	REAL300018431873	0	37	0.0	-84.22	320.87	10.30	-73.92
O=C([O-])C1=CC=C(C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)C(C(F)(F)F)=C1	REAL300018431874	0	40	0.0	-72.73	336.07	10.84	-61.89
O=C([O-])C1=CC=C(C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)C=C1Br	REAL300018431875	0	37	0.0	-82.81	324.61	10.39	-72.42
CCC1=C(C(=O)[O-])C=C(C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)O1	REAL300018431876	0	40	0.0	-73.42	328.83	9.54	-63.88
CCC1=C(C(=O)[O-])C=C(CN[C@@H]2CCC3=CC(F)=CC=C32)O1	REAL300018431876	1	39	-1.0	-52.10	327.56	8.37	-43.73
O=C([O-])CCCC1CCCC([NH2+][C@@H]2CCC3=CC(F)=CC=C32)C1	REAL300018431877	0	49	0.0	-71.66	361.23	11.58	-60.08
CC(CCCC(C)(C)C(=O)[O-])[NH2+][C@@H]1CCC2=CC(F)=CC=C21	REAL300018431878	0	48	0.0	-73.40	357.81	10.68	-62.72
O=C([O-])CN1C=C(C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)C(C2=CC=CC=C2)=N1	REAL300018431879	0	47	0.0	-69.99	385.97	11.37	-58.62
O=C([O-])C1(C2=CC=CC=C2)CC([NH2+][C@@H]2CCC3=CC(F)=CC=C32)C1	REAL300018431880	0	44	0.0	-60.23	347.48	11.36	-48.87
O=C([O-])CCC1=CC=C(C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)O1	REAL300018431881	0	40	0.0	-71.02	331.07	9.66	-61.36
O=C([O-])CCC1=CC=C(CN[C@@H]2CCC3=CC(F)=CC=C32)O1	REAL300018431881	1	39	-1.0	-45.19	331.09	8.52	-36.67
O=C([O-])C1=CC(C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)=CC=C1F	REAL300018431882	0	37	0.0	-81.44	312.93	9.94	-71.50
O=C([O-])C1=CC2=C(SC(C[NH2+][C@@H]3CCC4=CC(F)=CC=C43)=C2)S1	REAL300018431883	0	37	0.0	-84.15	334.54	10.46	-73.69
O=C([O-])C1=C2N=CC(C[NH2+][C@@H]3CCC4=CC(F)=CC=C43)=CN2N=C1	REAL300018431884	0	39	0.0	-100.45	329.09	8.72	-91.73
O=C([O-])C1=C2N=CC(CN[C@@H]3CCC4=CC(F)=CC=C43)=CN2N=C1	REAL300018431884	1	38	-1.0	-61.40	328.43	7.55	-53.85
CC(OC1=CC=C(Cl)C=C1C[NH2+][C@@H]1CCC2=CC(F)=CC=C21)C(=O)[O-]	REAL300018431885	0	44	0.0	-64.32	370.51	11.19	-53.13
CC(OC1=CC=C(Cl)C=C1CN[C@@H]1CCC2=CC(F)=CC=C21)C(=O)[O-]	REAL300018431885	1	43	-1.0	-48.68	366.81	9.92	-38.76
O=C([O-])C1=CC(F)=C(CN[C@@H]2CCC3=CC(F)=CC=C32)C(F)=C1	REAL300018431886	0	36	-1.0	-41.74	316.53	8.67	-33.07
O=C([O-])C1=CC(F)=C(C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)C(F)=C1	REAL300018431886	1	37	0.0	-67.64	318.73	9.98	-57.66
O=C([O-])C1=CN2C(C[NH2+][C@@H]3CCC4=CC(F)=CC=C43)=CN=C2C=C1	REAL300018431887	0	40	0.0	-61.62	333.17	10.19	-51.43
CC1=CC(C(=O)[O-])=NC=C1C[NH2+][C@@H]1CCC2=CC(F)=CC=C21	REAL300018431888	0	39	0.0	-87.66	319.38	8.74	-78.92
O=C([O-])C1=CN=C2C(C[NH2+][C@@H]3CCC4=CC(F)=CC=C43)=CC=CN12	REAL300018431889	0	40	0.0	-76.79	331.95	9.48	-67.31
O=C([O-])C1=CC=CC(C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)=C1Br	REAL300018431890	0	37	0.0	-68.39	319.57	10.33	-58.06
O=C([O-])C1=CC=CC(CN[C@@H]2CCC3=CC(F)=CC=C32)=C1Br	REAL300018431890	1	36	-1.0	-50.03	310.68	8.82	-41.21
O=C([O-])[C@H]1C[C@H](N2C=CC(CN[C@@H]3CCC4=CC(F)=CC=C43)=N2)C1	REAL300018431891	0	43	-1.0	-45.57	349.70	8.15	-37.42
O=C([O-])[C@H]1C[C@H](N2C=CC(C[NH2+][C@@H]3CCC4=CC(F)=CC=C43)=N2)C1	REAL300018431891	1	44	0.0	-69.67	352.84	9.36	-60.31
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)C1	REAL300018431892	0	44	0.0	-85.97	355.99	9.83	-76.14
O=C([O-])[C@H]1C[C@H](N2N=CC=C2CN[C@@H]2CCC3=CC(F)=CC=C32)C1	REAL300018431892	1	43	-1.0	-50.02	353.49	8.50	-41.52
O=C([O-])C1=CC(C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)=CC(C(F)(F)F)=C1	REAL300018431893	0	40	0.0	-77.27	345.34	10.77	-66.50
O=C([O-])C1=CC=C(O)C(C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)=C1	REAL300018431894	0	38	0.0	-71.80	316.12	7.30	-64.50
O=C([O-])C1=CC(Br)=CC(C[NH2+][C@@H]2CCC3=CC(F)=CC=C32)=C1	REAL300018431895	0	37	0.0	-73.18	329.65	10.51	-62.67
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH2+][C@H]2CCC3=CC(F)=CC=C32)O1	REAL300018431896	0	44	0.0	-72.22	362.49	12.29	-59.93
O=C([O-])C1=CC=CC=C1C1=CC=C(CN[C@H]2CCC3=CC(F)=CC=C32)O1	REAL300018431896	1	43	-1.0	-57.09	359.43	11.06	-46.03
O=C([O-])C1=CC=C(COC2=CC=CC=C2C[NH2+][C@H]2CCC3=CC(F)=CC=C32)C=C1	REAL300018431897	0	51	0.0	-78.00	418.38	13.26	-64.74
O=C([O-])C1=CC=C(COC2=CC=CC=C2CN[C@H]2CCC3=CC(F)=CC=C32)C=C1	REAL300018431897	1	50	-1.0	-50.06	415.70	11.98	-38.08
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+][C@H]3CCC4=CC(F)=CC=C43)O2)C=C1	REAL300018431898	0	44	0.0	-88.00	366.21	11.62	-76.38
O=C([O-])C1=CC=C(C2=CC=C(CN[C@H]3CCC4=CC(F)=CC=C43)O2)C=C1	REAL300018431898	1	43	-1.0	-50.60	362.59	10.37	-40.23
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+][C@H]3CCC4=CC(F)=CC=C43)O2)C=C1	REAL300018431899	0	44	0.0	-88.00	366.21	11.62	-76.38
O=C([O-])C1=CC=C(C2=CC=C(CN[C@H]3CCC4=CC(F)=CC=C43)O2)C=C1	REAL300018431899	1	43	-1.0	-50.60	362.59	10.37	-40.23
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[NH2+][C@H]1CCC2=CC(F)=CC=C21	REAL300018431900	0	44	0.0	-55.62	363.12	11.16	-44.46
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1CN[C@H]1CCC2=CC(F)=CC=C21	REAL300018431900	1	43	-1.0	-57.47	353.16	9.61	-47.86
CC1=CC(C[NH2+][C@H]2CCC3=CC(F)=CC=C32)=CC(C)=C1OCC(=O)[O-]	REAL300018431901	0	47	0.0	-87.56	381.04	11.66	-75.90
O=C([O-])CCC[NH+]1CCC([NH2+][C@H]2CCC3=CC(F)=CC=C32)CC1	REAL300018431902	0	49	1.0	-119.93	363.57	10.54	-109.39
O=C([O-])CCC[NH+]1CCC(N[C@H]2CCC3=CC(F)=CC=C32)CC1	REAL300018431902	1	48	0.0	-57.05	363.62	9.52	-47.53
O=C([O-])CCCN1CCC([NH2+][C@H]2CCC3=CC(F)=CC=C32)CC1	REAL300018431902	1	48	0.0	-71.52	360.03	8.15	-63.37
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+][C@H]1CCC2=CC(F)=CC=C21	REAL300018431903	0	46	0.0	-73.85	369.57	9.48	-64.37
O=C([O-])COC1=CC=C(C[NH2+][C@H]2CCC3=CC(F)=CC=C32)C=C1	REAL300018431904	0	41	0.0	-81.23	337.36	10.05	-71.18
O=C([O-])COC1=CC=C(C[NH2+][C@H]2CCC3=CC(F)=CC=C32)C=C1	REAL300018431905	0	41	0.0	-81.23	337.36	10.05	-71.18
CC(OC1=CC=C(C[NH2+][C@H]2CCC3=CC(F)=CC=C32)C=C1)C(=O)[O-]	REAL300018431906	0	44	0.0	-84.18	357.37	10.79	-73.39
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+][C@H]2CCC3=CC(F)=CC=C32)C=C1	REAL300018431907	0	44	0.0	-83.35	366.96	9.91	-73.44
O=C([O-])C=CC1=CC=C(C[NH2+][C@H]2CCC3=CC(F)=CC=C32)O1	REAL300018431908	0	38	0.0	-87.83	323.57	7.86	-79.97
O=C([O-])C=CC1=CC=C(CN[C@H]2CCC3=CC(F)=CC=C32)O1	REAL300018431908	1	37	-1.0	-57.27	319.90	6.62	-50.65
O=C([O-])C(F)(F)C1CCCC([NH2+][C@H]2CCC3=CC(F)=CC=C32)C1	REAL300018431909	0	43	0.0	-69.05	333.13	9.91	-59.14
O=C([O-])C(F)(F)C1CCC([NH2+][C@H]2CCC3=CC(F)=CC=C32)C1	REAL300018431910	0	40	0.0	-66.60	317.39	9.44	-57.16
O=C([O-])C1=CC=C(C[NH2+][C@H]2CCC3=CC(F)=CC=C32)C=C1Cl	REAL300018431911	0	37	0.0	-84.19	320.69	10.32	-73.87
O=C([O-])C1=CC=C(C[NH2+][C@H]2CCC3=CC(F)=CC=C32)C(C(F)(F)F)=C1	REAL300018431912	0	40	0.0	-78.59	334.97	10.82	-67.77
O=C([O-])C1=CC=C(C[NH2+][C@H]2CCC3=CC(F)=CC=C32)C=C1Br	REAL300018431913	0	37	0.0	-82.82	324.42	10.42	-72.40
CCC1=C(C(=O)[O-])C=C(C[NH2+][C@H]2CCC3=CC(F)=CC=C32)O1	REAL300018431914	0	40	0.0	-70.66	328.81	9.52	-61.14
CCC1=C(C(=O)[O-])C=C(CN[C@H]2CCC3=CC(F)=CC=C32)O1	REAL300018431914	1	39	-1.0	-49.95	325.80	8.29	-41.66
O=C([O-])CCCC1CCCC([NH2+][C@H]2CCC3=CC(F)=CC=C32)C1	REAL300018431915	0	49	0.0	-69.18	357.66	11.47	-57.71
CC(CCCC(C)(C)C(=O)[O-])[NH2+][C@H]1CCC2=CC(F)=CC=C21	REAL300018431916	0	48	0.0	-73.34	358.36	10.69	-62.65
O=C([O-])CN1C=C(C[NH2+][C@H]2CCC3=CC(F)=CC=C32)C(C2=CC=CC=C2)=N1	REAL300018431917	0	47	0.0	-71.89	379.59	11.47	-60.42
O=C([O-])C1(C2=CC=CC=C2)CC([NH2+][C@H]2CCC3=CC(F)=CC=C32)C1	REAL300018431918	0	44	0.0	-55.20	342.35	11.17	-44.03
O=C([O-])CCC1=CC=C(C[NH2+][C@H]2CCC3=CC(F)=CC=C32)O1	REAL300018431919	0	40	0.0	-75.98	331.10	9.65	-66.33
O=C([O-])CCC1=CC=C(CN[C@H]2CCC3=CC(F)=CC=C32)O1	REAL300018431919	1	39	-1.0	-45.71	327.72	8.41	-37.30
O=C([O-])C1=CC(C[NH2+][C@H]2CCC3=CC(F)=CC=C32)=CC=C1F	REAL300018431920	0	37	0.0	-85.47	310.82	9.79	-75.68
O=C([O-])C1=CC2=C(SC(C[NH2+][C@H]3CCC4=CC(F)=CC=C43)=C2)S1	REAL300018431921	0	37	0.0	-84.06	334.51	10.46	-73.60
O=C([O-])C1=C2N=CC(C[NH2+][C@H]3CCC4=CC(F)=CC=C43)=CN2N=C1	REAL300018431922	0	39	0.0	-103.88	331.20	8.87	-95.01
O=C([O-])C1=C2N=CC(CN[C@H]3CCC4=CC(F)=CC=C43)=CN2N=C1	REAL300018431922	1	38	-1.0	-61.82	326.05	7.48	-54.34
CC(OC1=CC=C(Cl)C=C1C[NH2+][C@H]1CCC2=CC(F)=CC=C21)C(=O)[O-]	REAL300018431923	0	44	0.0	-49.03	370.66	11.19	-37.84
CC(OC1=CC=C(Cl)C=C1CN[C@H]1CCC2=CC(F)=CC=C21)C(=O)[O-]	REAL300018431923	1	43	-1.0	-44.34	370.84	10.02	-34.32
O=C([O-])C1=CC(F)=C(CN[C@H]2CCC3=CC(F)=CC=C32)C(F)=C1	REAL300018431924	0	36	-1.0	-42.74	315.59	8.65	-34.09
O=C([O-])C1=CC(F)=C(C[NH2+][C@H]2CCC3=CC(F)=CC=C32)C(F)=C1	REAL300018431924	1	37	0.0	-67.64	318.74	9.98	-57.66
O=C([O-])C1=CN2C(C[NH2+][C@H]3CCC4=CC(F)=CC=C43)=CN=C2C=C1	REAL300018431925	0	40	0.0	-66.13	335.25	10.33	-55.80
CC1=CC(C(=O)[O-])=NC=C1C[NH2+][C@H]1CCC2=CC(F)=CC=C21	REAL300018431926	0	39	0.0	-87.16	319.25	8.75	-78.41
O=C([O-])C1=CN=C2C(C[NH2+][C@H]3CCC4=CC(F)=CC=C43)=CC=CN12	REAL300018431927	0	40	0.0	-83.07	334.06	9.63	-73.44
O=C([O-])C1=CC=CC(C[NH2+][C@H]2CCC3=CC(F)=CC=C32)=C1Br	REAL300018431928	0	37	0.0	-70.38	319.38	10.34	-60.04
O=C([O-])C1=CC=CC(CN[C@H]2CCC3=CC(F)=CC=C32)=C1Br	REAL300018431928	1	36	-1.0	-46.91	316.99	9.05	-37.86
O=C([O-])[C@H]1C[C@H](N2C=CC(CN[C@H]3CCC4=CC(F)=CC=C43)=N2)C1	REAL300018431929	0	43	-1.0	-47.15	349.24	8.11	-39.04
O=C([O-])[C@H]1C[C@H](N2C=CC(C[NH2+][C@H]3CCC4=CC(F)=CC=C43)=N2)C1	REAL300018431929	1	44	0.0	-72.64	354.75	9.53	-63.11
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH2+][C@H]2CCC3=CC(F)=CC=C32)C1	REAL300018431930	0	44	0.0	-85.21	353.44	9.67	-75.54
O=C([O-])[C@H]1C[C@H](N2N=CC=C2CN[C@H]2CCC3=CC(F)=CC=C32)C1	REAL300018431930	1	43	-1.0	-50.92	353.41	8.49	-42.43
O=C([O-])C1=CC(C[NH2+][C@H]2CCC3=CC(F)=CC=C32)=CC(C(F)(F)F)=C1	REAL300018431931	0	40	0.0	-74.62	347.23	10.94	-63.68
O=C([O-])C1=CC=C(O)C(C[NH2+][C@H]2CCC3=CC(F)=CC=C32)=C1	REAL300018431932	0	38	0.0	-69.91	313.92	7.17	-62.74
O=C([O-])C1=CC(Br)=CC(C[NH2+][C@H]2CCC3=CC(F)=CC=C32)=C1	REAL300018431933	0	37	0.0	-73.17	329.70	10.51	-62.66
O=C([O-])C1=CC=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)C=C1	REAL300018431934	0	43	0.0	-93.49	356.49	4.63	-88.86
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)O1	REAL300018431935	0	50	0.0	-79.80	412.60	7.14	-72.66
CC1=C(C(=O)[O-])C=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)O1	REAL300018431936	0	43	0.0	-81.83	357.49	3.60	-78.23
CC1=C(C(=O)[O-])C=C(CNCCOC2CCS(=O)(=O)CC2)O1	REAL300018431936	1	42	-1.0	-58.37	354.36	2.25	-56.12
O=C([O-])C1=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)C=CO1	REAL300018431937	0	40	0.0	-54.22	334.22	2.89	-51.33
O=C([O-])CN1CCC([NH2+]CCOC2CCS(=O)(=O)CC2)CC1	REAL300018431938	0	48	0.0	-77.60	368.47	1.81	-75.79
O=C([O-])C1=COC(C[NH2+]CCOC2CCS(=O)(=O)CC2)=C1	REAL300018431939	0	40	0.0	-82.32	339.56	2.87	-79.45
O=C([O-])C1=COC(CNCCOC2CCS(=O)(=O)CC2)=C1	REAL300018431939	1	39	-1.0	-58.34	337.10	1.44	-56.90
O=C([O-])C1CCC([NH2+]CCOC2CCS(=O)(=O)CC2)CC1	REAL300018431940	0	46	0.0	-82.72	355.68	3.99	-78.73
O=C([O-])CN1C=C(CNCCOC2CCS(=O)(=O)CC2)N=N1	REAL300018431941	0	41	-1.0	-58.46	350.05	0.11	-58.35
O=C([O-])CN1C=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)N=N1	REAL300018431941	1	42	0.0	-83.21	353.22	1.47	-81.74
O=C([O-])C1=CC=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)O1	REAL300018431942	0	40	0.0	-85.24	339.30	3.12	-82.12
O=C([O-])C1=CC=C(CNCCOC2CCS(=O)(=O)CC2)O1	REAL300018431942	1	39	-1.0	-59.28	336.07	1.78	-57.50
O=C([O-])C1=CC=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)O1	REAL300018431943	0	40	0.0	-85.24	339.30	3.12	-82.12
O=C([O-])C1=CC=C(CNCCOC2CCS(=O)(=O)CC2)O1	REAL300018431943	1	39	-1.0	-59.28	336.07	1.78	-57.50
CC(C)(CC[NH2+]CCOC1CCS(=O)(=O)CC1)C(=O)[O-]	REAL300018431944	0	45	0.0	-76.18	351.40	3.39	-72.79
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CCOC3CCS(=O)(=O)CC3)O2)C=C1	REAL300018431945	0	50	0.0	-96.94	416.43	6.47	-90.47
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CCOC3CCS(=O)(=O)CC3)O2)C=C1	REAL300018431946	0	50	0.0	-96.94	416.43	6.47	-90.47
O=C([O-])C1CCC([NH2+]CCOC2CCS(=O)(=O)CC2)CC1	REAL300018431947	0	46	0.0	-82.72	355.68	3.99	-78.73
O=C([O-])C1=CC=CC(C[NH2+]CCOC2CCS(=O)(=O)CC2)=C1	REAL300018431948	0	43	0.0	-83.13	356.50	4.62	-78.51
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[NH2+]CCOC1CCS(=O)(=O)CC1	REAL300018431949	0	50	0.0	-71.62	411.27	5.86	-65.76
O=C([O-])C1=NNC(C[NH2+]CCOC2CCS(=O)(=O)CC2)=C1	REAL300018431950	0	40	0.0	-90.89	337.90	1.06	-89.83
CC1=CC(C[NH2+]CCOC2CCS(=O)(=O)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300018431951	0	53	0.0	-95.20	431.65	6.45	-88.75
O=C([O-])CCC[NH+]1CCC([NH2+]CCOC2CCS(=O)(=O)CC2)CC1	REAL300018431952	0	55	1.0	-127.01	413.73	5.37	-121.64
O=C([O-])CCCN1CCC([NH2+]CCOC2CCS(=O)(=O)CC2)CC1	REAL300018431952	1	54	0.0	-81.65	410.59	3.02	-78.63
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+]CCOC1CCS(=O)(=O)CC1	REAL300018431953	0	52	0.0	-85.94	420.85	4.36	-81.58
O=C([O-])COC1=CC=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)C=C1	REAL300018431954	0	47	0.0	-91.27	387.50	4.90	-86.37
O=C([O-])COC1=CC=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)C=C1	REAL300018431955	0	47	0.0	-91.27	387.50	4.90	-86.37
O=C([O-])C1=CC(C[NH2+]CCOC2CCS(=O)(=O)CC2)=CS1	REAL300018431956	0	40	0.0	-85.37	346.98	3.68	-81.69
O=C([O-])CC1CCC([NH2+]CCOC2CCS(=O)(=O)CC2)CC1	REAL300018431957	0	49	0.0	-75.00	366.29	4.84	-70.16
O=C([O-])C1=NOC(C[NH2+]CCOC2CCS(=O)(=O)CC2)=C1	REAL300018431958	0	39	0.0	-89.02	333.71	2.17	-86.85
O=C([O-])C1=NOC(CNCCOC2CCS(=O)(=O)CC2)=C1	REAL300018431958	1	38	-1.0	-59.91	331.25	0.74	-59.17
O=C([O-])C1=CC=CC(C[NH2+]CCOC2CCS(=O)(=O)CC2)=N1	REAL300018431959	0	42	0.0	-86.14	352.33	2.80	-83.34
O=C([O-])C1=CC=CC(CNCCOC2CCS(=O)(=O)CC2)=N1	REAL300018431959	1	41	-1.0	-64.47	349.10	1.44	-63.03
O=C([O-])C1=NOC(C[NH2+]CCOC2CCS(=O)(=O)CC2)=C1	REAL300018431960	0	39	0.0	-89.02	333.71	2.17	-86.85
O=C([O-])C1=NOC(CNCCOC2CCS(=O)(=O)CC2)=C1	REAL300018431960	1	38	-1.0	-59.91	331.25	0.74	-59.17
CC([NH2+]CCOC1CCS(=O)(=O)CC1)C1CC1C(=O)[O-]	REAL300018431961	0	43	0.0	-63.48	341.92	3.60	-59.88
O=C([O-])CC1CC([NH2+]CCOC2CCS(=O)(=O)CC2)C1	REAL300018431962	0	43	0.0	-75.03	343.38	3.59	-71.44
CC(OC1=CC=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)C=C1)C(=O)[O-]	REAL300018431963	0	50	0.0	-92.41	405.38	5.50	-86.91
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)C=C1	REAL300018431964	0	50	0.0	-87.23	415.07	4.62	-82.61
CC1CC([NH2+]CCOC2CCS(=O)(=O)CC2)CCC1C(=O)[O-]	REAL300018431965	0	49	0.0	-84.66	374.20	4.52	-80.14
O=C([O-])C=CC1=CC=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)O1	REAL300018431966	0	44	0.0	-96.76	373.74	2.72	-94.04
O=C([O-])C=CC1=CC=C(CNCCOC2CCS(=O)(=O)CC2)O1	REAL300018431966	1	43	-1.0	-64.93	370.56	1.37	-63.56
O=C([O-])C(F)(F)C1CCCC([NH2+]CCOC2CCS(=O)(=O)CC2)C1	REAL300018431967	0	49	0.0	-78.21	382.44	4.71	-73.50
O=C([O-])C(F)(F)C1CCC([NH2+]CCOC2CCS(=O)(=O)CC2)C1	REAL300018431968	0	46	0.0	-79.37	367.30	4.29	-75.08
CC1=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)C=C(C(=O)[O-])O1	REAL300018431969	0	43	0.0	-88.58	358.32	3.78	-84.80
CC1=C(C(=O)[O-])OC(C[NH2+]CCOC2CCS(=O)(=O)CC2)=C1	REAL300018431970	0	43	0.0	-85.72	357.27	3.71	-82.01
CC1=C(C(=O)[O-])OC(CNCCOC2CCS(=O)(=O)CC2)=C1	REAL300018431970	1	42	-1.0	-60.25	354.09	2.37	-57.88
O=C([O-])C1=CC=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)C=C1Cl	REAL300018431971	0	43	0.0	-92.51	369.01	5.01	-87.50
CC(CC(C)(C)CC(=O)[O-])[NH2+]CCOC1CCS(=O)(=O)CC1	REAL300018431972	0	51	0.0	-74.15	375.11	4.80	-69.35
CC1C(CC(=O)[O-])CCC1[NH2+]CCOC1CCS(=O)(=O)CC1	REAL300018431973	0	49	0.0	-82.85	368.05	4.88	-77.97
CC1(C(=O)[O-])CC([NH2+]CCOC2CCS(=O)(=O)CC2)C1	REAL300018431974	0	43	0.0	-70.79	343.30	3.37	-67.42
O=C([O-])C1=CC=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)C(C(F)(F)F)=C1	REAL300018431975	0	46	0.0	-89.86	384.91	5.67	-84.19
CN1C=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)C(C(=O)[O-])=N1	REAL300018431976	0	43	0.0	-62.12	356.43	2.46	-59.66
CCC1=C(C(=O)[O-])C=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)O1	REAL300018431977	0	46	0.0	-82.34	379.04	4.37	-77.97
CCC1=C(C(=O)[O-])C=C(CNCCOC2CCS(=O)(=O)CC2)O1	REAL300018431977	1	45	-1.0	-58.99	375.86	3.02	-55.97
O=C([O-])CCCC1CCCC([NH2+]CCOC2CCS(=O)(=O)CC2)C1	REAL300018431978	0	55	0.0	-79.81	410.15	6.37	-73.44
CC(CCCC(C)(C)C(=O)[O-])[NH2+]CCOC1CCS(=O)(=O)CC1	REAL300018431979	0	54	0.0	-84.19	408.93	5.56	-78.63
O=C([O-])C1=CC=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)N=C1	REAL300018431980	0	42	0.0	-85.50	351.63	2.79	-82.71
O=C([O-])C1=CC=C(CNCCOC2CCS(=O)(=O)CC2)N=C1	REAL300018431980	1	41	-1.0	-57.73	348.39	1.44	-56.29
O=C([O-])C1(C2=CC=CC=C2)CC([NH2+]CCOC2CCS(=O)(=O)CC2)C1	REAL300018431981	0	50	0.0	-65.26	398.11	6.14	-59.12
CN1N=C(C(=O)[O-])C=C1C[NH2+]CCOC1CCS(=O)(=O)CC1	REAL300018431982	0	43	0.0	-94.39	358.21	2.32	-92.07
O=C([O-])CCC1=CC=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)O1	REAL300018431983	0	46	0.0	-84.94	381.29	4.51	-80.43
O=C([O-])CCC1=CC=C(CNCCOC2CCS(=O)(=O)CC2)O1	REAL300018431983	1	45	-1.0	-55.06	378.11	3.16	-51.90
O=C([O-])C1=CC(C[NH2+]CCOC2CCS(=O)(=O)CC2)=CC=C1F	REAL300018431984	0	43	0.0	-89.52	360.98	4.65	-84.87
O=C([O-])CCC1CC([NH2+]CCOC2CCS(=O)(=O)CC2)C1	REAL300018431985	0	46	0.0	-78.27	366.31	4.44	-73.83
O=C([O-])C1=CC2=C(SC(C[NH2+]CCOC3CCS(=O)(=O)CC3)=C2)S1	REAL300018431986	0	43	0.0	-94.36	384.73	5.31	-89.05
O=C([O-])C1=C2N=CC(C[NH2+]CCOC3CCS(=O)(=O)CC3)=CN2N=C1	REAL300018431987	0	45	0.0	-111.82	379.29	3.57	-108.25
O=C([O-])C1=CC=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)C=N1	REAL300018431988	0	42	0.0	-97.39	352.14	2.83	-94.56
O=C([O-])C1=CC(F)=C(C[NH2+]CCOC2CCS(=O)(=O)CC2)C(F)=C1	REAL300018431989	0	43	0.0	-77.81	367.06	4.67	-73.14
O=C([O-])C1=CC(F)=C(CNCCOC2CCS(=O)(=O)CC2)C(F)=C1	REAL300018431989	1	42	-1.0	-50.95	363.88	3.33	-47.62
O=C([O-])C1=CN2C(C[NH2+]CCOC3CCS(=O)(=O)CC3)=CN=C2C=C1	REAL300018431990	0	46	0.0	-79.67	383.34	5.04	-74.63
CC1=CC(C(=O)[O-])=NC=C1C[NH2+]CCOC1CCS(=O)(=O)CC1	REAL300018431991	0	45	0.0	-98.07	368.17	3.39	-94.68
O=C([O-])[C@@H]1CC[C@H](C[NH2+]CCOC2CCS(=O)(=O)CC2)C1	REAL300018431992	0	46	0.0	-84.23	360.96	4.26	-79.97
O=C([O-])C1=CN=C2C(C[NH2+]CCOC3CCS(=O)(=O)CC3)=CC=CN12	REAL300018431993	0	46	0.0	-96.00	382.17	4.33	-91.67
O=C([O-])[C@H]1C[C@H](N2C=CC(C[NH2+]CCOC3CCS(=O)(=O)CC3)=N2)C1	REAL300018431994	0	50	0.0	-83.58	403.43	4.22	-79.36
O=C([O-])[C@H]1C[C@H](N2C=CC(CNCCOC3CCS(=O)(=O)CC3)=N2)C1	REAL300018431994	1	49	-1.0	-56.49	400.62	2.77	-53.72
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH2+]CCOC2CCS(=O)(=O)CC2)C1	REAL300018431995	0	50	0.0	-95.31	403.53	4.51	-90.80
O=C([O-])C1=CC(C[NH2+]CCOC2CCS(=O)(=O)CC2)=CC(C(F)(F)F)=C1	REAL300018431996	0	46	0.0	-86.10	395.19	5.60	-80.50
O=C([O-])C1=CC=C(O)C(C[NH2+]CCOC2CCS(=O)(=O)CC2)=C1	REAL300018431997	0	44	0.0	-81.43	364.07	2.02	-79.41
O=C([O-])C1=CN(C2CCC[N@H+](CC3=CC(Cl)=CC4=C3OCC4)CC2)N=N1	REAL300018431998	0	47	0.0	-76.51	378.85	9.17	-67.34
O=C([O-])C1=CN(C2CCC[N@@H+](CC3=CC(Cl)=CC4=C3OCC4)CC2)N=N1	REAL300018431998	1	47	0.0	-77.15	373.99	9.31	-67.84
O=C([O-])C1=CN(C2CCCN(CC3=CC(Cl)=CC4=C3OCC4)CC2)N=N1	REAL300018431998	1	46	-1.0	-51.37	379.51	7.27	-44.10
CC(CC1=CC=CC=C1)C[N@@H+]1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300018431999	0	51	0.0	-80.09	380.57	10.80	-69.29
CC(CC1=CC=CC=C1)C[N@H+]1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300018431999	1	51	0.0	-79.65	383.50	10.93	-68.72
CN1C=C(C[N@@H+]2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C(C2CCCCC2)=N1	REAL300018432000	0	58	0.0	-82.71	430.48	10.23	-72.48
CN1C=C(C[N@H+]2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C(C2CCCCC2)=N1	REAL300018432000	1	58	0.0	-83.75	433.39	10.20	-73.55
CC1=CC=C(CNC2=CC=C3SC(C(=O)[O-])=CC3=C2)C=C1F	REAL300018435727	0	35	-1.0	-52.01	318.35	9.87	-42.14
CC1(C)CCCCC1NC1=CC=C2SC(C(=O)[O-])=CC2=C1	REAL300018435728	0	41	-1.0	-49.22	321.71	9.86	-39.36
O=C([O-])C1=CC2=CC(NCC3=CC(Cl)=CC=C3[N+](=O)[O-])=CC=C2S1	REAL300018435730	0	34	-1.0	-55.06	330.08	10.36	-44.70
CC(C)=CCCC(C)NC1=CC=C2SC(C(=O)[O-])=CC2=C1	REAL300018435731	0	41	-1.0	-50.26	344.51	10.48	-39.78
CC1(C)CC(NC2=CC=C3SC(C(=O)[O-])=CC3=C2)CC(C)(C)C1	REAL300018435732	0	47	-1.0	-49.13	363.46	10.63	-38.50
CC(CCC1=CNC2=CC=CC=C12)NC1=CC=C2SC(C(=O)[O-])=CC2=C1	REAL300018435733	0	45	-1.0	-54.90	384.79	11.58	-43.32
COC1=CC=C(CNC2=CC=C3SC(C(=O)[O-])=CC3=C2)C(Cl)=C1OC	REAL300018435734	0	40	-1.0	-55.01	368.01	8.90	-46.11
O=C([O-])C1=CC2=CC(NCC3=CC=C(C4=CC=CS4)C=C3)=CC=C2S1	REAL300018435735	0	39	-1.0	-52.14	359.00	11.78	-40.36
O=C([O-])C1=CC2=CC(NCC3=CC4=CC=CC=C4S3)=CC=C2S1	REAL300018435736	0	35	-1.0	-52.32	329.02	10.69	-41.63
CC(C)OC1=CC=C(CNC2=CC=C3SC(C(=O)[O-])=CC3=C2)C=C1	REAL300018435737	0	42	-1.0	-51.88	360.92	10.01	-41.87
CCCCCCCOC1=CC=C(CNC2=CC=C3SC(C(=O)[O-])=CC3=C2)C=C1	REAL300018435738	0	54	-1.0	-51.48	450.48	13.31	-38.17
CC(CNC1=CC=C2SC(C(=O)[O-])=CC2=C1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018435739	0	53	-1.0	-50.82	425.63	13.56	-37.26
CC1=CC(CNC2=CC=C3SC(C(=O)[O-])=CC3=C2)=CC=C1F	REAL300018435740	0	35	-1.0	-51.73	318.35	9.86	-41.87
CC1CCC(C)C(NC2=CC=C3SC(C(=O)[O-])=CC3=C2)C1	REAL300018435741	0	41	-1.0	-49.27	323.86	9.80	-39.47
O=C([O-])C1=CC2=CC(NCC3=C4NC=CC4=CC=C3)=CC=C2S1	REAL300018435742	0	36	-1.0	-52.36	323.00	9.16	-43.20
O=C([O-])C1=CC2=CC(NCC3=CSC([N+](=O)[O-])=C3)=CC=C2S1	REAL300018435743	0	31	-1.0	-56.61	311.68	8.95	-47.66
O=C([O-])C1=CC2=CC(NCC3=CC=CC=C3N3CCOCC3)=CC=C2S1	REAL300018435744	0	45	-1.0	-51.49	378.26	8.57	-42.92
CC1CC(C)CC(NC2=CC=C3SC(C(=O)[O-])=CC3=C2)C1	REAL300018435745	0	41	-1.0	-49.32	334.10	9.94	-39.38
CC(C)CC1=CC=C(CNC2=CC=C3SC(C(=O)[O-])=CC3=C2)C=C1	REAL300018435746	0	44	-1.0	-50.16	372.78	11.85	-38.31
CC1=CC=C(C2=CC=CC(CNC3=CC=C4SC(C(=O)[O-])=CC4=C3)=C2)C=C1	REAL300018435747	0	45	-1.0	-52.31	387.25	13.24	-39.07
CC1=CC(CNC2=CC=C3SC(C(=O)[O-])=CC3=C2)=CC(C)=C1	REAL300018435748	0	38	-1.0	-50.53	334.45	10.48	-40.05
COC1=CC=C(Br)C(CNC2=CC=C3SC(C(=O)[O-])=CC3=C2)=C1	REAL300018435749	0	36	-1.0	-52.25	339.35	9.02	-43.23
COC1=CC=C(CNC2=CC=C3SC(C(=O)[O-])=CC3=C2)C=C1[N+](=O)[O-]	REAL300018435750	0	38	-1.0	-60.09	347.16	9.90	-50.19
O=C([O-])C1=CC2=CC(NCC3=CC(Cl)=CC(Cl)=C3)=CC=C2S1	REAL300018435751	0	32	-1.0	-51.11	325.10	10.17	-40.94
CC1=CC=CC(C)=C1CNC1=CC=C2SC(C(=O)[O-])=CC2=C1	REAL300018435752	0	38	-1.0	-50.35	326.26	10.21	-40.14
CC1=CC=CC=C1C1=CC=CC(CNC2=CC=C3SC(C(=O)[O-])=CC3=C2)=C1	REAL300018435753	0	45	-1.0	-52.00	387.70	13.24	-38.76
O=C([O-])C1=CC2=CC(NCC3=CC=CC(OC(F)F)=C3)=CC=C2S1	REAL300018435754	0	36	-1.0	-53.92	330.89	8.73	-45.19
CCOC1=CC=C(CNC2=CC=C3SC(C(=O)[O-])=CC3=C2)C=C1OCC	REAL300018435755	0	46	-1.0	-54.20	394.09	10.20	-44.00
CC(C)C1CCC(NC2=CC=C3SC(C(=O)[O-])=CC3=C2)CC1	REAL300018435756	0	44	-1.0	-49.95	343.94	10.75	-39.20
O=C([O-])C1=CC2=CC(NCC3=CC=C(Cl)C(C(F)(F)F)=C3)=CC=C2S1	REAL300018435757	0	35	-1.0	-53.52	343.53	10.57	-42.95
O=C([O-])C1=CC2=CC(NCC3=CC=C(F)C=C3Br)=CC=C2S1	REAL300018435758	0	32	-1.0	-51.87	316.49	9.73	-42.14
O=C([O-])C1=CC2=CC(NCC3=CC=C4OC(F)(F)OC4=C3)=CC=C2S1	REAL300018435759	0	35	-1.0	-54.69	331.24	8.26	-46.43
O=C([O-])C1=CC2=CC(NCC3=CC=NC4=CC=CC=C34)=CC=C2S1	REAL300018435760	0	37	-1.0	-54.04	329.79	9.39	-44.65
O=C([O-])C1=CC2=CC(NCC3=CC=CC(OC(F)(F)F)=C3)=CC=C2S1	REAL300018435761	0	36	-1.0	-51.92	337.63	8.96	-42.96
CS(=O)(=O)C1=CC=C(CNC2=CC=C3SC(C(=O)[O-])=CC3=C2)C=C1	REAL300018435762	0	38	-1.0	-60.31	352.33	6.68	-53.63
COC1=CC=CC=C1C1=CC=C(CNC2=CC=C3SC(C(=O)[O-])=CC3=C2)C=C1	REAL300018435763	0	46	-1.0	-53.34	399.87	12.22	-41.12
CC(CCOCC1=CC=CC=C1)NC1=CC=C2SC(C(=O)[O-])=CC2=C1	REAL300018435764	0	45	-1.0	-52.37	386.91	10.81	-41.56
O=C([O-])C1=CC2=CC(NC3CC(C4=CC=C(Cl)C=C4)C3)=CC=C2S1	REAL300018435765	0	39	-1.0	-52.06	351.63	11.55	-40.51
O=C([O-])C1=CC2=CC(NCC3=CC=C(C4=CC=C(Cl)C=C4)C=C3)=CC=C2S1	REAL300018435766	0	42	-1.0	-51.95	382.57	13.10	-38.85
O=C([O-])C1=CC2=CC(NCC3=CC=CC(C4=CC=C(Cl)C=C4)=C3)=CC=C2S1	REAL300018435767	0	42	-1.0	-52.20	382.58	13.09	-39.11
CC(C)CCCC(C)NC1=CC=C2SC(C(=O)[O-])=CC2=C1	REAL300018435768	0	43	-1.0	-50.02	353.53	10.58	-39.44
COC1=CC=C(CNC2=CC=C3SC(C(=O)[O-])=CC3=C2)C2=CC=CC=C12	REAL300018435769	0	42	-1.0	-53.18	362.82	10.62	-42.56
CCC1=CC=C(CNC2=CC=C3SC(C(=O)[O-])=CC3=C2)S1	REAL300018435770	0	35	-1.0	-50.35	325.23	9.82	-40.53
CN1C2=CC=CC=C2N=C1CNC1=CC=C2SC(C(=O)[O-])=CC2=C1	REAL300018435771	0	38	-1.0	-56.75	338.05	9.47	-47.28
O=C([O-])C1=CC2=CC(NCC3=CC=C4OCCC4=C3)=CC=C2S1	REAL300018435772	0	37	-1.0	-52.80	327.52	9.00	-43.80
O=C([O-])C1=CC2=CC(NCC3=CSC(Br)=C3)=CC=C2S1	REAL300018435773	0	29	-1.0	-50.84	303.29	8.82	-42.02
O=C([O-])C1=CC2=CC(NCC3=CC=CC=C3OCC3=CC=NC=C3)=CC=C2S1	REAL300018435774	0	45	-1.0	-54.89	396.72	10.72	-44.17
O=C([O-])C1=CC2=CC(NCC3=CC=CC=C3OCC3=CC=CN=C3)=CC=C2S1	REAL300018435775	0	45	-1.0	-53.81	396.68	10.70	-43.11
O=C([O-])C1=CC2=CC(NCC3=CC=C(N4CCCC4)N=C3)=CC=C2S1	REAL300018435776	0	43	-1.0	-53.48	365.56	9.07	-44.41
O=C([O-])C1=CC2=CC(NCC3=CC=C(N4CCCC4)[NH+]=C3)=CC=C2S1	REAL300018435776	1	44	0.0	-75.29	368.05	9.20	-66.09
CS(=O)(=O)NC1=CC=CC(CNC2=CC=C3SC(C(=O)[O-])=CC3=C2)=C1	REAL300018435777	0	40	-1.0	-58.89	365.22	5.87	-53.02
O=C([O-])C1=CC2=CC(NCC3=C4C=CNC4=CC=C3)=CC=C2S1	REAL300018435778	0	36	-1.0	-53.06	322.81	9.17	-43.89
O=C([O-])C1=CC2=CC(NCC3=CC=C4C=CNC4=C3)=CC=C2S1	REAL300018435779	0	36	-1.0	-53.60	323.00	9.19	-44.41
CC1=NN(C)C(CNC2=CC=C3SC(C(=O)[O-])=CC3=C2)=C1	REAL300018435780	0	35	-1.0	-53.97	314.19	7.29	-46.68
CC(CC1=CC=CS1)NC1=CC=C2SC(C(=O)[O-])=CC2=C1	REAL300018435781	0	35	-1.0	-51.27	321.77	9.83	-41.44
O=C([O-])C1=CC2=CC(NCC3=CC=CC4=C3OC(F)(F)O4)=CC=C2S1	REAL300018435782	0	35	-1.0	-55.51	331.23	8.25	-47.26
CC1=CC(F)=CC=C1CNC1=CC=C2SC(C(=O)[O-])=CC2=C1	REAL300018435783	0	35	-1.0	-51.48	315.17	9.95	-41.53
CC1(C)CCC2=CC(CNC3=CC=C4SC(C(=O)[O-])=CC4=C3)=CC=C2O1	REAL300018435784	0	46	-1.0	-52.49	382.24	10.98	-41.51
CC(CC(C)(C)C1=CC=CC=C1)NC1=CC=C2SC(C(=O)[O-])=CC2=C1	REAL300018435785	0	47	-1.0	-51.56	374.33	12.66	-38.90
CN(C)C1=CC=CC=C1CNC1=CC=C2SC(C(=O)[O-])=CC2=C1	REAL300018435786	0	40	-1.0	-50.63	345.11	9.00	-41.63
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C[NH+]1CCN(C2=CC=C(CNC3=CC=C4SC(C(=O)[O-])=CC4=C3)C=C2)CC1	REAL300018435789	0	50	0.0	-79.57	403.75	10.25	-69.32
CN1CCN(C2=CC=C(CNC3=CC=C4SC(C(=O)[O-])=CC4=C3)C=C2)CC1	REAL300018435789	1	49	-1.0	-51.36	400.85	7.87	-43.49
CC1=NN(C)C(N2CCOCC2)=C1CNC1=CC=C2SC(C(=O)[O-])=CC2=C1	REAL300018435790	0	48	-1.0	-52.95	394.84	7.03	-45.92
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COC1=CC=C(C[NH2+]CCCCC2(C(=O)[O-])CCC2)C(Cl)=C1OC	REAL300018443962	0	50	0.0	-65.24	400.71	9.68	-55.56
O=C([O-])C1(CCCC[NH2+]CC2=CC=C(C3=CC=CS3)C=C2)CCC1	REAL300018443963	0	49	0.0	-63.65	393.47	12.51	-51.14
O=C([O-])C1(CCCC[NH2+]CC2=CC3=CC=CC=C3S2)CCC1	REAL300018443964	0	45	0.0	-65.59	365.74	11.48	-54.11
CC(C)OC1=CC=C(C[NH2+]CCCCC2(C(=O)[O-])CCC2)C=C1	REAL300018443965	0	52	0.0	-62.89	395.39	10.74	-52.15
CCCCCCCOC1=CC=C(C[NH2+]CCCCC2(C(=O)[O-])CCC2)C=C1	REAL300018443966	0	64	0.0	-62.71	484.96	14.04	-48.67
CC(C[NH2+]CCCCC1(C(=O)[O-])CCC1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018443967	0	63	0.0	-65.49	461.27	14.30	-51.19
O=C([O-])C1(CCCC[NH2+]CC2=C3NC=CC3=CC=C2)CCC1	REAL300018443968	0	46	0.0	-66.50	359.71	9.94	-56.56
O=C([O-])C1(CCCC[NH2+]CC2=CSC([N+](=O)[O-])=C2)CCC1	REAL300018443969	0	41	0.0	-79.73	348.40	9.74	-69.99
O=C([O-])C1(CCCC[NH2+]CC2=CC=CC=C2N2CCOCC2)CCC1	REAL300018443970	0	55	0.0	-64.42	412.92	9.51	-54.91
CC(C)CC1=CC=C(C[NH2+]CCCCC2(C(=O)[O-])CCC2)C=C1	REAL300018443971	0	54	0.0	-60.26	407.26	12.58	-47.68
CC1=CC=C(C2=CC=CC(C[NH2+]CCCCC3(C(=O)[O-])CCC3)=C2)C=C1	REAL300018443972	0	55	0.0	-63.46	421.73	13.97	-49.49
COC1=CC=C(Br)C(C[NH2+]CCCCC2(C(=O)[O-])CCC2)=C1	REAL300018443973	0	46	0.0	-60.29	373.24	9.82	-50.47
COC1=CC=C(C[NH2+]CCCCC2(C(=O)[O-])CCC2)C=C1[N+](=O)[O-]	REAL300018443974	0	48	0.0	-75.61	381.64	10.63	-64.98
O=C([O-])C1(CCCC[NH2+]CC2=CC(Cl)=CC(Cl)=C2)CCC1	REAL300018443975	0	42	0.0	-69.27	361.81	10.95	-58.32
CC1=CC=CC=C1C1=CC=CC(C[NH2+]CCCCC2(C(=O)[O-])CCC2)=C1	REAL300018443976	0	55	0.0	-63.18	422.17	13.97	-49.21
O=C([O-])C1(CCCC[NH2+]CC2=CC=CC(OC(F)F)=C2)CCC1	REAL300018443977	0	46	0.0	-65.58	365.37	9.47	-56.11
O=C([O-])C1(CCCC[NH2+]CC2=CNN=C2C2=CC=C(C(F)(F)F)C=C2)CCC1	REAL300018443978	0	52	0.0	-68.42	421.16	10.74	-57.68
CCOC1=CC=C(C[NH2+]CCCCC2(C(=O)[O-])CCC2)C=C1OCC	REAL300018443979	0	56	0.0	-66.63	428.57	10.93	-55.70
O=C([O-])C1(CCCC[NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)CCC1	REAL300018443980	0	45	0.0	-70.46	378.01	11.30	-59.16
O=C([O-])C1(CCCC[NH2+]CC2=CC=C(F)C=C2Br)CCC1	REAL300018443981	0	42	0.0	-62.38	348.80	10.51	-51.87
O=C([O-])C1(CCCC[NH2+]CC2=CC=C3OC(F)(F)OC3=C2)CCC1	REAL300018443982	0	45	0.0	-74.68	367.95	9.04	-65.64
O=C([O-])C1(CCCC[NH2+]CC2=CC=NC3=CC=CC=C23)CCC1	REAL300018443983	0	47	0.0	-67.50	362.55	10.15	-57.35
O=C([O-])C1(CCCC[NH2+]CC2=CC=CC(OC(F)(F)F)=C2)CCC1	REAL300018443984	0	46	0.0	-65.57	372.11	9.68	-55.89
CS(=O)(=O)C1=CC=C(C[NH2+]CCCCC2(C(=O)[O-])CCC2)C=C1	REAL300018443985	0	48	0.0	-72.27	386.80	7.41	-64.86
COC1=CC=CC=C1C1=CC=C(C[NH2+]CCCCC2(C(=O)[O-])CCC2)C=C1	REAL300018443986	0	56	0.0	-63.74	434.32	12.95	-50.79
CC(CCOCC1=CC=CC=C1)[NH2+]CCCCC1(C(=O)[O-])CCC1	REAL300018443987	0	55	0.0	-65.59	419.34	11.34	-54.25
O=C([O-])C1(CCCC[NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)CCC1	REAL300018443988	0	49	0.0	-68.91	387.82	12.24	-56.67
O=C([O-])C1(CCCC[NH2+]CC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)CCC1	REAL300018443989	0	52	0.0	-64.22	417.04	13.83	-50.39
O=C([O-])C1(CCCC[NH2+]CC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)CCC1	REAL300018443990	0	52	0.0	-64.78	417.05	13.82	-50.96
O=C([O-])C1(CCCC[NH2+]CC2=CC=C(C3=CC=CC(C(F)(F)F)=C3)O2)CCC1	REAL300018443991	0	52	0.0	-67.73	427.64	12.83	-54.90
COC1=CC=C(C[NH2+]CCCCC2(C(=O)[O-])CCC2)C2=CC=CC=C12	REAL300018443992	0	52	0.0	-68.30	397.67	11.43	-56.87
CN1C2=CC=CC=C2N=C1C[NH2+]CCCCC1(C(=O)[O-])CCC1	REAL300018443993	0	48	0.0	-72.29	374.76	10.28	-62.01
O=C([O-])C1(CCCC[NH2+]CC2=CC=C3OCCC3=C2)CCC1	REAL300018443994	0	47	0.0	-64.68	362.00	9.74	-54.94
O=C([O-])C1(CCCC[NH2+]CC2=CSC(Br)=C2)CCC1	REAL300018443995	0	39	0.0	-67.96	340.00	9.61	-58.35
COC1=CC=C(C[NH2+]CCCCC2(C(=O)[O-])CCC2)C=C1OCC1=CC=CN=C1	REAL300018443996	0	59	0.0	-70.63	461.46	11.28	-59.35
O=C([O-])C1(CCCC[NH2+]CC2=CC=CC=C2OCC2=CC=NC=C2)CCC1	REAL300018443997	0	55	0.0	-62.97	430.86	11.47	-51.50
COC1=CC(C[NH2+]CCCCC2(C(=O)[O-])CCC2)=C(C2=CC=CC=C2)C=C1OC	REAL300018443998	0	60	0.0	-62.69	457.53	12.50	-50.19
O=C([O-])C1(CCCC[NH2+]CC2=CC=CC=C2OCC2=CC=CN=C2)CCC1	REAL300018443999	0	55	0.0	-62.01	430.82	11.46	-50.55
O=C([O-])C1(CCCC[NH2+]CC2=CC=C(N3CCCC3)N=C2)CCC1	REAL300018444000	0	53	0.0	-68.65	402.27	9.85	-58.80
CC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1F	REAL300018446688	0	40	0.0	-83.83	327.10	8.12	-75.71
CC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1F	REAL300018446688	1	39	-1.0	-55.95	322.28	6.71	-49.24
O=C([O-])C1=NN2CCCC(NCC3=CC(Cl)=CC=C3[N+](=O)[O-])C2=C1	REAL300018446690	0	38	-1.0	-58.51	332.05	7.10	-51.41
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC(Cl)=CC=C3[N+](=O)[O-])C2=C1	REAL300018446690	1	39	0.0	-83.20	337.00	8.51	-74.69
CC1(C)CC([NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)CC(C)(C)C1	REAL300018446691	0	52	0.0	-74.07	369.63	8.68	-65.39
O=C([O-])C1=NN2CCCC([NH2+]C3CCC4=CC(Br)=CC=C4C3)C2=C1	REAL300018446692	0	44	0.0	-88.62	347.38	9.05	-79.57
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446693	0	50	0.0	-80.22	389.09	9.58	-70.64
COC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C(Cl)=C1OC	REAL300018446694	0	44	-1.0	-65.30	368.27	5.71	-59.59
COC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C(Cl)=C1OC	REAL300018446694	1	45	0.0	-81.77	375.04	7.20	-74.57
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(C4=CC=CS4)C=C3)C2=C1	REAL300018446695	0	44	0.0	-84.19	367.78	10.02	-74.17
O=C([O-])C1=NN2CCCC(NCC3=CC=C(C4=CC=CS4)C=C3)C2=C1	REAL300018446695	1	43	-1.0	-62.59	362.83	8.63	-53.96
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC4=CC=CC=C4S3)C2=C1	REAL300018446696	0	40	0.0	-82.44	337.77	8.95	-73.49
CC(C)OC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446697	0	47	0.0	-83.06	370.28	8.29	-74.77
CC(C)OC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446697	1	46	-1.0	-63.94	364.74	6.86	-57.08
CCCCCCCOC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446698	0	59	0.0	-82.90	459.27	11.55	-71.35
CCCCCCCOC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446698	1	58	-1.0	-61.99	454.32	10.16	-51.83
CC(C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12)CC1=CC=C(C(C)(C)C)C=C1	REAL300018446699	0	58	0.0	-80.31	433.58	11.79	-68.52
CC1=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=CC=C1F	REAL300018446700	0	40	0.0	-86.10	327.13	8.11	-77.99
CC1=CC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=CC=C1F	REAL300018446700	1	39	-1.0	-57.27	322.27	6.70	-50.57
O=C([O-])C1=NN2CCCC([NH2+]CC3=C4NC=CC4=CC=C3)C2=C1	REAL300018446701	0	41	0.0	-83.00	331.76	7.43	-75.57
O=C([O-])C1=NN2CCCC(NCC3=CSC([N+](=O)[O-])=C3)C2=C1	REAL300018446702	0	35	-1.0	-70.21	315.51	5.81	-64.40
O=C([O-])C1=NN2CCCC([NH2+]CC3=CSC([N+](=O)[O-])=C3)C2=C1	REAL300018446702	1	36	0.0	-97.48	320.43	7.21	-90.27
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=CC=C3N3CCOCC3)C2=C1	REAL300018446703	0	50	0.0	-77.23	385.37	6.97	-70.26
O=C([O-])C1=NN2CCCC(NCC3=CC=CC=C3N3CCOCC3)C2=C1	REAL300018446703	1	49	-1.0	-57.61	382.09	5.40	-52.21
CC(C)CC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446704	0	49	0.0	-79.54	381.58	10.09	-69.45
CC1=CC=C(C2=CC=CC(C[NH2+]C3CCCN4N=C(C(=O)[O-])C=C34)=C2)C=C1	REAL300018446705	0	50	0.0	-83.57	396.03	11.49	-72.08
COC1=CC=C(Br)C(CNC2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446706	0	40	-1.0	-63.51	339.44	5.79	-57.72
COC1=CC=C(Br)C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446706	1	41	0.0	-76.27	345.37	7.29	-68.98
COC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1[N+](=O)[O-]	REAL300018446707	0	43	0.0	-100.04	355.91	8.14	-91.90
COC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1[N+](=O)[O-]	REAL300018446707	1	42	-1.0	-58.34	351.08	6.74	-51.60
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC(Cl)=CC(Cl)=C3)C2=C1	REAL300018446708	0	37	0.0	-86.15	333.84	8.42	-77.73
O=C([O-])C1=NN2CCCC(NCC3=CC(Cl)=CC(Cl)=C3)C2=C1	REAL300018446708	1	36	-1.0	-60.72	328.82	7.02	-53.70
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446709	0	50	0.0	-82.19	397.90	11.53	-70.66
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=CC(OC(F)F)=C3)C2=C1	REAL300018446710	0	41	0.0	-85.91	339.68	6.99	-78.92
O=C([O-])C1=NN2CCCC(NCC3=CC=CC(OC(F)F)=C3)C2=C1	REAL300018446710	1	40	-1.0	-59.65	334.82	5.59	-54.06
CCOC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1OCC	REAL300018446711	0	51	0.0	-87.09	402.84	8.44	-78.65
CCOC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1OCC	REAL300018446711	1	50	-1.0	-60.80	398.02	7.04	-53.76
CC(C)C1CCC([NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)CC1	REAL300018446712	0	49	0.0	-72.41	345.37	8.53	-63.88
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(Cl)C(C(F)(F)F)=C3)C2=C1	REAL300018446713	0	40	0.0	-90.95	352.31	8.82	-82.13
O=C([O-])C1=NN2CCCC(NCC3=CC=C(Cl)C(C(F)(F)F)=C3)C2=C1	REAL300018446713	1	39	-1.0	-54.93	347.45	7.42	-47.51
O=C([O-])C1=NN2CCCC(NCC3=CC=C(F)C=C3Br)C2=C1	REAL300018446714	0	36	-1.0	-63.76	316.35	6.55	-57.21
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(F)C=C3Br)C2=C1	REAL300018446714	1	37	0.0	-81.64	322.29	8.06	-73.58
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C4OC(F)(F)OC4=C3)C2=C1	REAL300018446715	0	40	0.0	-93.76	340.02	6.51	-87.25
O=C([O-])C1=NN2CCCC(NCC3=CC=C4OC(F)(F)OC4=C3)C2=C1	REAL300018446715	1	39	-1.0	-66.81	335.07	5.11	-61.70
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=CC(OC(F)(F)F)=C3)C2=C1	REAL300018446716	0	41	0.0	-86.25	346.42	7.20	-79.05
O=C([O-])C1=NN2CCCC(NCC3=CC=CC(OC(F)(F)F)=C3)C2=C1	REAL300018446716	1	40	-1.0	-55.53	341.55	5.80	-49.73
CS(=O)(=O)C1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446717	0	43	0.0	-94.48	361.11	4.92	-89.56
CS(=O)(=O)C1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446717	1	42	-1.0	-69.70	356.17	3.54	-66.16
COC1=CC=CC=C1C1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446718	0	51	0.0	-83.31	408.63	10.46	-72.85
COC1=CC=CC=C1C1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446718	1	50	-1.0	-64.94	403.81	9.08	-55.86
CC(CCOCC1=CC=CC=C1)[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446719	0	50	0.0	-77.81	391.21	8.81	-69.00
O=C([O-])C1=NN2CCCC([NH2+]C3CC(C4=CC=C(Cl)C=C4)C3)C2=C1	REAL300018446720	0	44	0.0	-81.71	355.73	9.53	-72.18
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(C4=CC=C(Cl)C=C4)C=C3)C2=C1	REAL300018446721	0	47	0.0	-84.31	391.36	11.33	-72.98
O=C([O-])C1=NN2CCCC(NCC3=CC=C(C4=CC=C(Cl)C=C4)C=C3)C2=C1	REAL300018446721	1	46	-1.0	-63.17	386.53	9.95	-53.22
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=CC(C4=CC=C(Cl)C=C4)=C3)C2=C1	REAL300018446722	0	47	0.0	-85.07	391.36	11.33	-73.74
COC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C2=CC=CC=C12	REAL300018446723	0	47	0.0	-85.22	369.77	8.89	-76.33
CCC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)S1	REAL300018446724	0	40	0.0	-77.85	334.02	8.08	-69.77
CN1C2=CC=CC=C2N=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446725	0	42	-1.0	-57.46	340.52	6.35	-51.11
CN1C2=CC=CC=C2N=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446725	1	43	0.0	-88.10	347.64	7.77	-80.33
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C4OCCC4=C3)C2=C1	REAL300018446726	0	42	0.0	-84.74	336.27	7.25	-77.49
O=C([O-])C1=NN2CCCC(NCC3=CC=C4OCCC4=C3)C2=C1	REAL300018446726	1	41	-1.0	-63.27	331.25	5.86	-57.41
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=CC=C3OCC3=CC=NC=C3)C2=C1	REAL300018446727	0	50	0.0	-76.83	405.25	8.98	-67.85
O=C([O-])C1=NN2CCCC(NCC3=CC=CC=C3OCC3=CC=NC=C3)C2=C1	REAL300018446727	1	49	-1.0	-60.13	400.74	7.58	-52.55
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=CC=C3OCC3=CC=CN=C3)C2=C1	REAL300018446728	0	50	0.0	-76.54	404.96	8.97	-67.57
O=C([O-])C1=NN2CCCC(NCC3=CC=CC=C3OCC3=CC=CN=C3)C2=C1	REAL300018446728	1	49	-1.0	-64.38	400.50	7.57	-56.81
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(N4CCCC4)N=C3)C2=C1	REAL300018446729	0	48	0.0	-84.78	374.30	7.32	-77.46
O=C([O-])C1=NN2CCCC(NCC3=CC=C(N4CCCC4)N=C3)C2=C1	REAL300018446729	1	47	-1.0	-66.16	369.28	5.92	-60.24
CS(=O)(=O)NC1=CC=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446730	0	45	0.0	-94.34	373.80	4.14	-90.20
CS(=O)(=O)NC1=CC=CC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446730	1	44	-1.0	-64.19	372.86	2.63	-61.56
O=C([O-])C1=NN2CCCC([NH2+]CC3=C4C=CNC4=CC=C3)C2=C1	REAL300018446731	0	41	0.0	-79.09	331.58	7.45	-71.64
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C4C=CNC4=C3)C2=C1	REAL300018446732	0	41	0.0	-83.23	331.75	7.43	-75.80
CC(CC1=CC=CS1)[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446733	0	40	0.0	-72.83	325.30	7.86	-64.97
O=C([O-])C1=NN2CCCC(NCC3=CC=CC4=C3OC(F)(F)O4)C2=C1	REAL300018446734	0	39	-1.0	-55.19	335.01	5.09	-50.10
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=CC4=C3OC(F)(F)O4)C2=C1	REAL300018446734	1	40	0.0	-83.75	339.94	6.50	-77.25
CC1=CC(F)=CC=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446735	0	40	0.0	-84.51	321.69	8.10	-76.41
CC1=CC(F)=CC=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446735	1	39	-1.0	-56.52	314.05	6.51	-50.01
CC1(C)CCC2=CC(C[NH2+]C3CCCN4N=C(C(=O)[O-])C=C34)=CC=C2O1	REAL300018446736	0	51	0.0	-83.46	391.04	9.22	-74.24
CC1(C)CCC2=CC(CNC3CCCN4N=C(C(=O)[O-])C=C34)=CC=C2O1	REAL300018446736	1	50	-1.0	-58.76	386.17	7.83	-50.93
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446737	0	52	0.0	-80.21	374.02	9.55	-70.66
CN(C)C1=CC=CC=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446738	0	45	0.0	-73.89	352.00	7.40	-66.49
CN(C)C1=CC=CC=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446738	1	44	-1.0	-61.21	346.72	5.96	-55.25
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=CC(C4=CC=CN=C4)=C3)C2=C1	REAL300018446739	0	46	0.0	-85.69	369.64	9.05	-76.64
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=CC(C4=CC=NC=C4)=C3)C2=C1	REAL300018446740	0	46	0.0	-87.27	369.84	9.06	-78.21
C[NH+]1CCN(C2=CC=C(C[NH2+]C3CCCN4N=C(C(=O)[O-])C=C34)C=C2)CC1	REAL300018446741	0	55	1.0	-115.11	412.50	8.49	-106.62
CN1CCN(C2=CC=C(C[NH2+]C3CCCN4N=C(C(=O)[O-])C=C34)C=C2)CC1	REAL300018446741	1	54	0.0	-81.57	409.63	6.10	-75.47
CC1=NN(C)C(N2CCOCC2)=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446742	0	52	-1.0	-64.36	392.77	3.74	-60.62
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446742	1	53	0.0	-79.73	403.27	4.91	-74.82
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(OC4=CN=CC=N4)C=C3)C2=C1	REAL300018446743	0	46	0.0	-88.70	381.79	5.92	-82.78
O=C([O-])C1=NN2CCCC(NCC3=CC=C(OC4=CN=CC=N4)C=C3)C2=C1	REAL300018446743	1	45	-1.0	-65.61	376.80	4.50	-61.11
O=C([O-])C1=NN2CCCC([NH2+]C3CCN(C4=CN=CC=N4)CC3)C2=C1	REAL300018446744	0	47	0.0	-86.18	349.48	4.75	-81.43
O=C([O-])C1=NN2CCCC([NH2+]C3CCN(CC4=CC=C(Cl)C=C4)CC3)C2=C1	REAL300018446745	0	52	0.0	-86.42	397.56	7.82	-78.60
O=C([O-])C1=NN2CCCC([NH2+]C3CCN(CC4=CC=CC=N4)CC3)C2=C1	REAL300018446746	0	51	0.0	-79.59	387.62	6.13	-73.46
O=C([O-])C1=NN2CCCC([NH2+]CC3=CN(C4=CC=C(F)C=C4)N=C3)C2=C1	REAL300018446747	0	44	0.0	-89.73	365.63	8.69	-81.04
O=C([O-])C1=NN2CCCC(NCC3=CN(C4=CC=C(F)C=C4)N=C3)C2=C1	REAL300018446747	1	43	-1.0	-66.20	360.70	7.29	-58.91
CC1=NN(C2=CC=C(Cl)C=C2)C(C)=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446748	0	50	0.0	-86.89	415.11	10.07	-76.82
CC1=NN(C2=CC=C(Cl)C=C2)C(C)=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446748	1	49	-1.0	-57.39	408.06	8.60	-48.79
O=C([O-])C1=NN2CCCC([NH2+]CC3=CN(C4=CC=C(Cl)C=C4)N=C3)C2=C1	REAL300018446749	0	44	0.0	-89.07	375.94	9.14	-79.93
O=C([O-])C1=NN2CCCC(NCC3=CN(C4=CC=C(Cl)C=C4)N=C3)C2=C1	REAL300018446749	1	43	-1.0	-65.73	371.02	7.74	-57.99
CC(C)(C)N1C=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=N1	REAL300018446750	0	46	0.0	-83.39	363.16	7.23	-76.16
CC(C)(C)N1C=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=N1	REAL300018446750	1	45	-1.0	-61.36	358.24	5.84	-55.52
CN(C1=CC=CC=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12)C1CC[NH+](C)CC1	REAL300018446751	0	61	1.0	-111.48	443.99	10.40	-101.08
CN(C1=CC=CC=C1CNC1CCCN2N=C(C(=O)[O-])C=C12)C1CC[NH+](C)CC1	REAL300018446751	1	60	0.0	-88.08	444.71	8.89	-79.19
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(OCC(F)(F)F)C=C3)C2=C1	REAL300018446752	0	44	0.0	-86.80	371.35	8.09	-78.71
O=C([O-])C1=NN2CCCC(NCC3=CC=C(OCC(F)(F)F)C=C3)C2=C1	REAL300018446752	1	43	-1.0	-61.85	366.40	6.70	-55.15
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(OCC[NH+]4CCCC4)C=C3)C2=C1	REAL300018446753	0	57	1.0	-116.15	432.21	10.37	-105.78
O=C([O-])C1=NN2CCCC(NCC3=CC=C(OCC[NH+]4CCCC4)C=C3)C2=C1	REAL300018446753	1	56	0.0	-85.82	427.26	8.98	-76.84
O=C([O-])C1=NN2CCCC(NCC3=CC(Cl)=CC=C3OC(F)F)C2=C1	REAL300018446754	0	40	-1.0	-55.40	350.31	6.13	-49.27
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC(Cl)=CC=C3OC(F)F)C2=C1	REAL300018446754	1	41	0.0	-82.90	355.04	7.56	-75.34
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(C4=CC=CC(Cl)=C4)S3)C2=C1	REAL300018446755	0	44	0.0	-81.78	384.97	10.70	-71.08
O=C([O-])C1=NN2CCCC([NH2+]CC3=CNN=C3C3=CC=C4OCOC4=C3)C2=C1	REAL300018446756	0	47	0.0	-88.71	379.30	6.09	-82.62
O=C([O-])C1=NN2CCCC(NCC3=CNN=C3C3=CC=C4OCOC4=C3)C2=C1	REAL300018446756	1	46	-1.0	-61.75	377.89	4.53	-57.22
COC1=CC=CC(C2=NNC=C2C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446757	0	48	0.0	-86.95	378.91	6.52	-80.43
COC1=CC=CC(C2=NNC=C2CNC2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446757	1	47	-1.0	-60.42	381.51	5.16	-55.26
COC1=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=CC=C1OCC(F)(F)F	REAL300018446758	0	48	0.0	-90.97	400.56	7.99	-82.98
COC1=CC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=CC=C1OCC(F)(F)F	REAL300018446758	1	47	-1.0	-62.30	395.73	6.59	-55.71
O=C([O-])C1=NN2CCCC([NH2+]CC3=CN=C(N4CCCC4)N=C3)C2=C1	REAL300018446759	0	47	0.0	-89.48	369.44	7.30	-82.18
O=C([O-])C1=NN2CCCC(NCC3=CN=C(N4CCCC4)N=C3)C2=C1	REAL300018446759	1	46	-1.0	-65.01	364.48	5.90	-59.11
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(OCC4=CC=NC=C4)C=C3)C2=C1	REAL300018446760	0	50	0.0	-86.39	406.58	8.92	-77.47
O=C([O-])C1=NN2CCCC(NCC3=CC=C(OCC4=CC=NC=C4)C=C3)C2=C1	REAL300018446760	1	49	-1.0	-63.95	401.62	7.53	-56.42
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=CC(OCC4=CC=CC=N4)=C3)C2=C1	REAL300018446761	0	50	0.0	-84.72	404.45	9.00	-75.72
O=C([O-])C1=NN2CCCC(NCC3=CC=CC(OCC4=CC=CC=N4)=C3)C2=C1	REAL300018446761	1	49	-1.0	-63.47	399.59	7.59	-55.88
C[NH+](C)CCOC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446762	0	53	1.0	-116.30	408.68	9.08	-107.22
C[NH+](C)CCOC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446762	1	52	0.0	-82.48	403.71	7.69	-74.79
CC(C)C1=NN(C)C=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446763	0	46	0.0	-84.66	365.61	7.05	-77.61
CC(C)C1=NN(C)C=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446763	1	45	-1.0	-58.37	360.88	5.66	-52.71
COCCOC1=CC=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446764	0	48	0.0	-83.56	385.40	6.91	-76.65
COCCOC1=CC=CC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446764	1	47	-1.0	-59.77	380.54	5.50	-54.27
COC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1Cl	REAL300018446765	0	41	0.0	-87.10	345.95	7.26	-79.84
COC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1Cl	REAL300018446765	1	40	-1.0	-61.87	341.09	5.85	-56.02
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC4=CC(Cl)=CC(Cl)=C4OC3)C2=C1	REAL300018446766	0	43	0.0	-88.82	379.34	8.95	-79.87
O=C([O-])C1=NN2CCCC(NCC3=CSC(C4=CC=CC=N4)=N3)C2=C1	REAL300018446767	0	41	-1.0	-61.70	355.71	4.93	-56.77
O=C([O-])C1=NN2CCCC(NCC3=CC4=C(C=C3[N+](=O)[O-])OCCO4)C2=C1	REAL300018446768	0	44	-1.0	-60.05	361.59	6.19	-53.86
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC4=C(C=C3[N+](=O)[O-])OCCO4)C2=C1	REAL300018446768	1	45	0.0	-86.27	364.69	7.14	-79.13
CC(C)N1C2=CC=CC=C2N=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446769	0	48	-1.0	-68.70	377.06	7.59	-61.11
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446769	1	49	0.0	-87.20	381.77	8.99	-78.21
COC1=NC=C(Br)C=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446770	0	39	-1.0	-63.10	342.71	3.37	-59.73
COC1=NC=C(Br)C=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446770	1	40	0.0	-80.87	347.40	4.80	-76.07
COC1=NC=CC=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446771	0	39	-1.0	-57.37	321.47	2.76	-54.61
COC1=NC=CC=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446771	1	40	0.0	-78.60	326.25	4.18	-74.42
O=C([O-])C1=NN2CCCC(NCC3=CC=C(Br)C=N3)C2=C1	REAL300018446772	0	35	-1.0	-66.91	311.65	4.78	-62.13
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(Br)C=N3)C2=C1	REAL300018446772	1	36	0.0	-81.60	316.68	6.18	-75.42
O=C([O-])C1=NN2CCCC([NH2+]CC3=CN=C(N4CCOCC4)S3)C2=C1	REAL300018446773	0	46	0.0	-84.50	374.05	4.73	-79.77
O=C([O-])C1=NN2CCCC(NCC3=CN=C(N4CCOCC4)S3)C2=C1	REAL300018446773	1	45	-1.0	-60.48	369.14	3.32	-57.16
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=CC4=NC=CC=C34)C2=C1	REAL300018446774	0	42	0.0	-89.19	336.56	7.66	-81.53
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=CC(OCC(F)(F)F)=C3)C2=C1	REAL300018446775	0	44	0.0	-84.54	371.35	8.10	-76.44
O=C([O-])C1=NN2CCCC(NCC3=CC=CC(OCC(F)(F)F)=C3)C2=C1	REAL300018446775	1	43	-1.0	-58.43	366.49	6.69	-51.74
O=C([O-])C1=NN2CCCC(NCC3=CC=CC4=C3OCCO4)C2=C1	REAL300018446776	0	42	-1.0	-65.50	338.72	5.19	-60.31
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=CC4=C3OCCO4)C2=C1	REAL300018446776	1	43	0.0	-79.73	343.23	6.61	-73.12
O=C([O-])C1=NN2CCCC(NCC3=CC=CC4=C3OCCCO4)C2=C1	REAL300018446777	0	45	-1.0	-58.53	357.48	6.00	-52.53
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=CC4=C3OCCCO4)C2=C1	REAL300018446777	1	46	0.0	-83.14	361.86	7.42	-75.72
O=C([O-])C1=NN2CCCC([NH2+]C3CC(C4=CC=CC(Cl)=C4)C3)C2=C1	REAL300018446778	0	44	0.0	-80.62	358.09	9.58	-71.04
O=C([O-])C1=NN2CCCC([NH2+]C3CC(C4=CC=CC=C4Cl)C3)C2=C1	REAL300018446779	0	44	0.0	-80.10	352.71	9.44	-70.66
O=C([O-])C1=NN2CCCC(NCC3=CN=C(C4=CC=CC=C4)N=C3)C2=C1	REAL300018446780	0	44	-1.0	-61.39	364.72	7.30	-54.09
O=C([O-])C1=NN2CCCC([NH2+]CC3=CN=C(C4=CC=CC=C4)N=C3)C2=C1	REAL300018446780	1	45	0.0	-90.98	369.58	8.70	-82.28
O=C([O-])C1=NN2CCCC([NH2+]CC3=CN=C(N4CCOCC4)N=C3)C2=C1	REAL300018446781	0	48	0.0	-90.87	378.58	5.79	-85.08
O=C([O-])C1=NN2CCCC(NCC3=CN=C(N4CCOCC4)N=C3)C2=C1	REAL300018446781	1	47	-1.0	-64.72	373.61	4.40	-60.32
CCCN1C2=CC=CC=C2N=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446782	0	48	-1.0	-56.75	379.96	8.07	-48.68
CCCN1C2=CC=CC=C2N=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446782	1	49	0.0	-83.86	386.20	9.48	-74.38
CCCOC1=CC=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446783	0	47	0.0	-81.66	373.27	8.43	-73.23
CCCOC1=CC=CC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446783	1	46	-1.0	-57.50	368.42	7.03	-50.47
C#CCCOC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446784	0	46	0.0	-83.94	379.06	8.95	-74.99
C#CCCOC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446784	1	45	-1.0	-63.54	374.11	7.56	-55.98
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC(C4=CC=CC=C4)=CS3)C2=C1	REAL300018446785	0	44	0.0	-81.62	366.47	9.98	-71.64
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(F)C(C4=CC=CS4)=C3)C2=C1	REAL300018446786	0	44	0.0	-88.61	377.09	10.18	-78.43
O=C([O-])C1=NN2CCCC(NCC3=CC=C(F)C(C4=CC=CS4)=C3)C2=C1	REAL300018446786	1	43	-1.0	-65.84	372.06	8.78	-57.06
CC1=C2C=C(C[NH2+]C3CCCN4N=C(C(=O)[O-])C=C34)C=NC2=NN1	REAL300018446787	0	42	0.0	-96.31	343.45	5.93	-90.38
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CC(C1=CC=CC=C1)N1CCC([NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C1	REAL300018446805	0	52	0.0	-78.18	382.70	7.42	-70.76
CC(C1=CC=CC=C1)[N@@H+]1CCC(NC2CCCN3N=C(C(=O)[O-])C=C23)C1	REAL300018446805	1	52	0.0	-77.42	395.85	9.27	-68.15
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CC(C)(C)C1=NC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)S1	REAL300018446816	0	45	0.0	-81.24	367.22	7.20	-74.04
CC(C)(C)C1=NC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)S1	REAL300018446816	1	44	-1.0	-57.96	362.51	5.81	-52.15
CC1=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C(C)S1	REAL300018446817	0	40	0.0	-79.20	329.56	7.93	-71.27
CC1=CC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=C(C)S1	REAL300018446817	1	39	-1.0	-62.22	324.67	6.53	-55.69
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COC1=C(Cl)C=C(Cl)C=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446820	0	40	-1.0	-56.01	358.07	6.42	-49.59
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446820	1	41	0.0	-83.02	362.76	7.86	-75.16
C#CCOC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446821	0	43	0.0	-85.40	357.58	8.18	-77.22
C#CCOC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446821	1	42	-1.0	-63.55	352.61	6.79	-56.76
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CCOC1=C(OC)C=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1OC	REAL300018446823	0	52	0.0	-91.65	414.19	7.46	-84.19
CCOC1=C(OC)C=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1OC	REAL300018446823	1	51	-1.0	-60.66	409.22	6.06	-54.60
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COC1=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=CC=C1SC	REAL300018446826	0	45	0.0	-87.37	369.30	7.75	-79.62
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CCC(C)OC1=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=CC=C1OC	REAL300018446827	0	54	0.0	-86.49	419.68	8.96	-77.53
CCC(C)OC1=CC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=CC=C1OC	REAL300018446827	1	53	-1.0	-60.29	414.84	7.54	-52.75
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COC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1OCCC(C)C	REAL300018446829	0	57	0.0	-86.89	441.55	9.63	-77.26
COC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1OCCC(C)C	REAL300018446829	1	56	-1.0	-61.34	436.72	8.23	-53.11
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CCOCC1=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=CC=C1OC	REAL300018446831	0	51	0.0	-80.90	404.00	7.62	-73.28
CCOCC1=CC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=CC=C1OC	REAL300018446831	1	50	-1.0	-63.63	399.14	6.22	-57.41
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC(C4=CC=CC=C4)=NN3)C2=C1	REAL300018446832	0	44	0.0	-90.72	359.79	7.33	-83.39
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CCOC1=CC=C([N+](=O)[O-])C=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446833	0	45	-1.0	-58.52	373.78	6.94	-51.58
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446833	1	46	0.0	-85.07	378.47	8.37	-76.70
CC1=NN(C)C(OCC(F)(F)F)=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446834	0	46	-1.0	-66.20	388.82	4.42	-61.78
CC1=NN(C)C(OCC(F)(F)F)=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446834	1	47	0.0	-83.75	398.99	5.96	-77.79
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CCN1N=C(C)C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C1C	REAL300018446836	0	46	0.0	-83.95	364.12	7.06	-76.89
CCN1N=C(C)C(CNC2CCCN3N=C(C(=O)[O-])C=C23)=C1C	REAL300018446836	1	45	-1.0	-66.81	356.86	5.57	-61.24
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446837	0	49	0.0	-82.54	395.89	10.53	-72.01
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CC(C)CCC1CCCC1[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446841	0	52	0.0	-74.32	382.68	9.58	-64.74
CCCCC1CCCC1[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446842	0	49	0.0	-73.99	365.11	9.06	-64.93
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COC1=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C2OC(C)CC2=C1	REAL300018446843	1	49	0.0	-78.02	386.58	7.27	-70.75
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CN(C)C1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1F	REAL300018446845	0	45	0.0	-86.52	361.32	6.95	-79.57
CN(C)C1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1F	REAL300018446845	1	44	-1.0	-61.92	356.47	5.55	-56.37
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CC1CCCCC1[NH+]1CCC(NC2CCCN3N=C(C(=O)[O-])C=C23)CC1	REAL300018446847	0	58	0.0	-77.44	408.08	9.06	-68.38
CC1CCCCC1[NH+]1CCC([NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)CC1	REAL300018446847	1	59	1.0	-125.57	393.72	9.66	-115.91
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446848	0	52	0.0	-89.27	404.86	10.91	-78.36
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CC1(C)CC2=CC(C[NH2+]C3CCCN4N=C(C(=O)[O-])C=C34)=CC=C2O1	REAL300018446850	0	48	0.0	-85.31	377.78	8.65	-76.66
CC1(C)CC2=CC(CNC3CCCN4N=C(C(=O)[O-])C=C34)=CC=C2O1	REAL300018446850	1	47	-1.0	-60.28	372.87	7.25	-53.03
O=C([O-])C1=NN2CCCC(NCC3=CSC(C4=CC=CS4)=N3)C2=C1	REAL300018446851	0	39	-1.0	-65.95	351.92	5.83	-60.12
CC(CC1=CSC=C1)[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446852	0	40	0.0	-73.75	325.17	7.70	-66.05
O=C([O-])C1=NN2CCCC([NH2+]CC3CCCCCCC3)C2=C1	REAL300018446853	0	49	0.0	-78.45	342.90	8.59	-69.86
CC1=CC=CC(C2=NNC=C2C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446854	0	47	0.0	-84.30	370.80	7.89	-76.41
CC1=CC=CC(C2=NNC=C2CNC2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446854	1	46	-1.0	-58.43	373.43	6.53	-51.90
COC1=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=CC(C(F)(F)F)=C1	REAL300018446855	0	44	0.0	-87.02	368.94	7.72	-79.30
COC1=CC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=CC(C(F)(F)F)=C1	REAL300018446855	1	43	-1.0	-59.70	364.12	6.32	-53.38
O=C([O-])C1=NN2CCCC(NCC3=CC=C(Br)C=C3Cl)C2=C1	REAL300018446856	0	36	-1.0	-63.84	329.42	7.03	-56.81
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(Br)C=C3Cl)C2=C1	REAL300018446856	1	37	0.0	-81.60	333.58	8.51	-73.09
CC(CSC(C)(C)C)[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446857	0	46	0.0	-77.26	353.33	7.96	-69.30
CN(C)C1=NC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)N1C	REAL300018446858	0	45	0.0	-86.81	358.65	6.56	-80.25
CN(C)C1=NC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)N1C	REAL300018446858	1	44	-1.0	-57.02	353.05	5.11	-51.91
CC(C)COC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446859	0	50	0.0	-82.85	393.38	9.12	-73.73
CC(C)COC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446859	1	49	-1.0	-62.15	388.43	7.73	-54.42
COCCOC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446860	0	48	0.0	-85.07	385.40	6.90	-78.17
COCCOC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446860	1	47	-1.0	-64.11	380.45	5.51	-58.60
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446861	0	46	0.0	-71.44	372.80	10.40	-61.04
CC1(C)CCCC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C1	REAL300018446862	0	49	0.0	-78.37	355.29	8.63	-69.74
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(OC(F)F)C(Cl)=C3)C2=C1	REAL300018446863	0	41	0.0	-88.24	355.67	7.53	-80.71
O=C([O-])C1=NN2CCCC(NCC3=CC=C(OC(F)F)C(Cl)=C3)C2=C1	REAL300018446863	1	40	-1.0	-60.87	350.84	6.13	-54.74
O=C([O-])C1=NN2CCCC(NCC3=CSC(C4=CC=CC([N+](=O)[O-])=C4)=N3)C2=C1	REAL300018446864	0	44	-1.0	-61.07	388.49	7.47	-53.60
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C4CCCC4=C3)C2=C1	REAL300018446865	0	44	0.0	-80.37	345.90	9.32	-71.05
CC1=CC=CC=C1CC(C)[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446866	0	46	0.0	-83.28	347.30	8.96	-74.32
CC1=CC=CC(CC(C)[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446867	0	46	0.0	-72.04	344.96	8.97	-63.07
COC1=CC2=C(C=C1CNC1CCCN3N=C(C(=O)[O-])C=C13)OCO2	REAL300018446868	0	43	-1.0	-63.89	349.84	3.99	-59.90
COC1=CC2=C(C=C1C[NH2+]C1CCCN3N=C(C(=O)[O-])C=C13)OCO2	REAL300018446868	1	44	0.0	-81.83	354.59	5.43	-76.40
COC1=CC(Cl)=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1OC	REAL300018446869	0	44	-1.0	-65.88	366.77	5.62	-60.26
COC1=CC(Cl)=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1OC	REAL300018446869	1	45	0.0	-80.78	370.98	7.09	-73.69
COC1=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)SC=C1	REAL300018446870	0	38	0.0	-72.84	320.50	5.82	-67.02
COC1=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)SC=C1	REAL300018446870	1	37	-1.0	-59.33	315.79	4.42	-54.91
CC(C)COC1=CC=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446871	0	50	0.0	-81.34	393.38	9.13	-72.21
CC(C)COC1=CC=CC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446871	1	49	-1.0	-57.49	388.52	7.73	-49.76
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(F)C4=CC=CC=C34)C2=C1	REAL300018446872	0	43	0.0	-88.35	346.92	9.57	-78.78
C=CCOC1=C(Cl)C=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1OC	REAL300018446873	0	49	0.0	-90.30	413.84	8.77	-81.53
C=CCOC1=C(Cl)C=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1OC	REAL300018446873	1	48	-1.0	-61.45	409.03	7.37	-54.08
COC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1CN1C=CC=N1	REAL300018446874	0	51	0.0	-84.77	412.63	8.40	-76.37
COC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1CN1C=CC=N1	REAL300018446874	1	50	-1.0	-63.93	407.65	7.00	-56.93
CC(C)COC1=CC=CC=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446875	0	50	0.0	-74.39	392.07	9.19	-65.20
CC(C)COC1=CC=CC=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446875	1	49	-1.0	-57.98	387.56	7.78	-50.20
CC1(C)CC2=CC=CC(C[NH2+]C3CCCN4N=C(C(=O)[O-])C=C34)=C2O1	REAL300018446876	0	48	0.0	-74.52	377.66	8.63	-65.89
CC1(C)CC2=CC=CC(CNC3CCCN4N=C(C(=O)[O-])C=C34)=C2O1	REAL300018446876	1	47	-1.0	-58.96	372.69	7.23	-51.73
O=C([O-])C1=NN2CCCC(NCC3=C(Cl)C=NC=C3Cl)C2=C1	REAL300018446877	0	35	-1.0	-60.49	316.97	5.00	-55.49
O=C([O-])C1=NN2CCCC(NCC3=NC4=C(CCCC4)S3)C2=C1	REAL300018446878	0	42	-1.0	-58.13	344.19	5.76	-52.37
O=C([O-])C1=NN2CCCC([NH2+]CC3=NC4=C(CCCC4)S3)C2=C1	REAL300018446878	1	43	0.0	-77.82	348.91	7.15	-70.67
O=C([O-])C1=NN2CCCC(NCC3=CC=NC=C3Br)C2=C1	REAL300018446879	0	35	-1.0	-58.18	307.24	4.78	-53.40
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=NC=C3Br)C2=C1	REAL300018446879	1	36	0.0	-80.02	312.05	6.20	-73.82
O=C([O-])C1=NN2CCCC(NCC3=CC=NC=C3Cl)C2=C1	REAL300018446880	0	35	-1.0	-58.21	303.63	4.68	-53.53
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=NC=C3Cl)C2=C1	REAL300018446880	1	36	0.0	-80.81	308.48	6.09	-74.72
CC(C)(C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12)N1CCOCC1	REAL300018446881	0	49	0.0	-78.20	354.11	4.28	-73.92
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC(F)=CC(Br)=C3)C2=C1	REAL300018446882	0	37	0.0	-87.25	328.09	8.09	-79.16
O=C([O-])C1=NN2CCCC(NCC3=CC(F)=CC(Br)=C3)C2=C1	REAL300018446882	1	36	-1.0	-56.38	323.16	6.68	-49.70
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446883	0	43	0.0	-74.47	355.81	9.22	-65.25
CN1C=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C(C2=CC=CC=C2)=N1	REAL300018446884	0	47	0.0	-82.93	376.58	8.72	-74.21
CN1C=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C(C2=CC=CC=C2)=N1	REAL300018446884	1	46	-1.0	-62.20	374.64	7.17	-55.03
CCC1=NC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=N1	REAL300018446885	0	40	-1.0	-63.42	328.41	4.61	-58.81
CCC1=NC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=N1	REAL300018446885	1	41	0.0	-88.63	333.37	6.00	-82.63
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=CC(N4C=CC=N4)=C3)C2=C1	REAL300018446886	0	44	0.0	-83.41	358.83	8.60	-74.81
O=C([O-])C1=NN2CCCC(NCC3=CC=C(C(F)(F)F)C=C3[N+](=O)[O-])C2=C1	REAL300018446887	0	41	-1.0	-58.11	356.26	8.04	-50.07
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(C(F)(F)F)C=C3[N+](=O)[O-])C2=C1	REAL300018446887	1	42	0.0	-87.37	356.83	8.91	-78.46
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC4=CC=NC=C4C=C3)C2=C1	REAL300018446888	0	42	0.0	-88.76	341.38	7.89	-80.87
CC1=C(Br)SC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446889	0	37	0.0	-83.35	331.89	7.85	-75.50
CC1=C(Br)SC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446889	1	36	-1.0	-55.22	326.93	6.43	-48.79
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=CC4=NNC=C43)C2=C1	REAL300018446890	0	40	0.0	-91.27	326.44	6.11	-85.16
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=CC4=CNN=C43)C2=C1	REAL300018446891	0	40	0.0	-75.98	326.65	6.10	-69.88
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC4=CC(Br)=CC=C4O3)C2=C1	REAL300018446892	0	40	0.0	-85.44	349.56	8.56	-76.88
O=C([O-])C1=NN2CCCC(NCC3=CC4=CC(Br)=CC=C4O3)C2=C1	REAL300018446892	1	39	-1.0	-65.36	344.53	7.14	-58.22
O=C([O-])C1=NN2CCCC([NH2+]CC3=CN=C4CCCN34)C2=C1	REAL300018446893	0	41	0.0	-85.60	326.39	6.99	-78.61
O=C([O-])C1=NN2CCCC(NCC3=CN=C4CCCN34)C2=C1	REAL300018446893	1	40	-1.0	-58.59	321.46	5.59	-53.00
CS(=O)(=O)N1CCC([NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)CC1	REAL300018446894	0	45	0.0	-92.26	343.74	2.77	-89.49
COC1=CC(F)=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446895	0	41	0.0	-85.24	336.29	6.77	-78.47
COC1=CC(F)=CC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446895	1	40	-1.0	-58.91	331.48	5.37	-53.54
CC(CC1=CN=CC=N1)[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446896	0	41	0.0	-73.12	322.80	5.76	-67.36
CC(C)(C)C1=NC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=N1	REAL300018446897	0	46	-1.0	-63.38	367.09	5.99	-57.39
CC(C)(C)C1=NC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=N1	REAL300018446897	1	47	0.0	-88.06	372.04	7.37	-80.69
COC1=CC=CC=C1N1CCC([NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)CC1	REAL300018446898	0	53	0.0	-84.75	385.46	6.80	-77.95
CC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C(Cl)=C1	REAL300018446899	0	39	-1.0	-65.10	329.54	7.08	-58.02
CC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C(Cl)=C1	REAL300018446899	1	40	0.0	-77.14	333.70	8.56	-68.58
COC1=CC=C(OC(F)F)C(CNC2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446900	0	44	-1.0	-57.70	363.00	4.90	-52.80
COC1=CC=C(OC(F)F)C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446900	1	45	0.0	-81.64	367.79	6.33	-75.31
O=C([O-])C1=NN2CCCC(NCC3=C(Cl)C=CC=C3OC(F)F)C2=C1	REAL300018446901	0	40	-1.0	-59.13	347.45	6.06	-53.07
O=C([O-])C1=NN2CCCC([NH2+]CC3=C(Cl)C=CC=C3OC(F)F)C2=C1	REAL300018446901	1	41	0.0	-74.25	352.35	7.46	-66.79
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C([N+](=O)[O-])C(Cl)=C3)C2=C1	REAL300018446902	0	39	0.0	-101.12	341.05	8.45	-92.67
O=C([O-])C1=NN2CCCC(NCC3=CC=C([N+](=O)[O-])C(Cl)=C3)C2=C1	REAL300018446902	1	38	-1.0	-61.59	336.23	7.05	-54.54
O=C([O-])C1=NN2CCCC([NH2+]CCC3=CC=CC(Cl)=C3)C2=C1	REAL300018446903	0	40	0.0	-81.91	338.67	8.68	-73.23
O=C([O-])C1=NN2CCCC([NH2+]C3CCCC3C3=CC=CC=C3)C2=C1	REAL300018446904	0	47	0.0	-73.72	358.49	9.68	-64.04
CC1=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=CC=C1OC1=CC=CN=C1	REAL300018446905	0	50	0.0	-85.65	404.45	9.17	-76.48
CC1=CC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=CC=C1OC1=CC=CN=C1	REAL300018446905	1	49	-1.0	-61.13	400.86	7.88	-53.25
CC(CC1=CC=C(F)C=C1Br)[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446906	0	43	0.0	-74.15	359.31	9.28	-64.87
CC1=CC=C(C2=NC=C(C[NH2+]C3CCCN4N=C(C(=O)[O-])C=C34)S2)C=C1	REAL300018446907	0	46	0.0	-83.79	386.82	9.12	-74.67
CC1=CC=C(C2=NC=C(CNC3CCCN4N=C(C(=O)[O-])C=C34)S2)C=C1	REAL300018446907	1	45	-1.0	-60.08	382.09	7.73	-52.35
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC(Cl)=CC4=CC=CN=C43)C2=C1	REAL300018446908	0	42	0.0	-77.03	356.82	8.45	-68.58
O=C([O-])C1=NN2CCCC(NCC3=CC(Cl)=CC4=CC=CN=C43)C2=C1	REAL300018446908	1	41	-1.0	-64.48	352.27	7.03	-57.45
O=C([O-])C1=NN2CCCC([NH2+]CC3=C(Cl)C=CC4=CC=CN=C43)C2=C1	REAL300018446909	0	42	0.0	-69.86	354.19	8.34	-61.52
O=C([O-])C1=NN2CCCC(NCC3=C(Cl)C=CC4=CC=CN=C43)C2=C1	REAL300018446909	1	41	-1.0	-63.66	349.32	6.94	-56.72
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(F)C4=CC=CN=C34)C2=C1	REAL300018446910	0	42	0.0	-80.92	345.77	7.96	-72.96
O=C([O-])C1=NN2CCCC(NCC3=CC=C(F)C4=CC=CN=C34)C2=C1	REAL300018446910	1	41	-1.0	-67.20	341.07	6.54	-60.66
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC(F)=CC4=CC=CN=C43)C2=C1	REAL300018446911	0	42	0.0	-78.18	346.51	8.01	-70.17
O=C([O-])C1=NN2CCCC(NCC3=CC(F)=CC4=CC=CN=C43)C2=C1	REAL300018446911	1	41	-1.0	-65.26	341.97	6.59	-58.67
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(Cl)C4=CC=CN=C34)C2=C1	REAL300018446912	0	42	0.0	-80.15	354.62	8.35	-71.80
CS(=O)C1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446913	0	42	0.0	-94.91	352.63	5.99	-88.92
CS(=O)C1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446913	1	41	-1.0	-79.42	347.80	4.61	-74.81
CC(C)CCN1C=CC=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446914	0	50	0.0	-78.20	382.33	9.86	-68.34
CC(C)CCN1C=CC=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446914	1	49	-1.0	-65.37	382.83	8.41	-56.96
O=C([O-])C1=NN2CCCC(NCC3=CC=C(C4=C(F)C=CC=C4F)O3)C2=C1	REAL300018446915	0	43	-1.0	-62.93	370.19	8.06	-54.87
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(C4=C(F)C=CC=C4F)O3)C2=C1	REAL300018446915	1	44	0.0	-83.34	375.12	9.47	-73.87
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)O1	REAL300018446916	0	47	0.0	-84.83	387.54	10.06	-74.77
CC1=CC(F)=CC=C1C1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)O1	REAL300018446916	1	46	-1.0	-61.27	382.56	8.65	-52.62
CCC1=CC=C(C2=CC=C(C[NH2+]C3CCCN4N=C(C(=O)[O-])C=C34)O2)C=C1	REAL300018446917	0	50	0.0	-81.99	403.52	10.75	-71.24
CCC1=CC=C(C2=CC=C(CNC3CCCN4N=C(C(=O)[O-])C=C34)O2)C=C1	REAL300018446917	1	49	-1.0	-61.86	398.49	9.34	-52.52
COC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C(OC(F)F)=C1	REAL300018446918	0	44	-1.0	-60.06	363.12	4.91	-55.15
COC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C(OC(F)F)=C1	REAL300018446918	1	45	0.0	-84.38	367.79	6.34	-78.04
CC(C)C1CC([NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)CCO1	REAL300018446919	0	47	0.0	-74.20	339.92	6.49	-67.71
CCN1C=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C(C2=CC=CC=C2)=N1	REAL300018446920	0	50	0.0	-82.74	397.76	9.61	-73.13
CCN1C=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C(C2=CC=CC=C2)=N1	REAL300018446920	1	49	-1.0	-59.92	393.94	9.03	-50.89
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C4CCCCC4=C3)C2=C1	REAL300018446921	0	47	0.0	-79.92	363.12	9.89	-70.03
O=C([O-])C1=NN2CCCC([NH2+]C3CCC(C4CCCCC4)CC3)C2=C1	REAL300018446922	0	56	0.0	-74.66	396.42	10.40	-64.26
CC(C)CC(C)CC(C)[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446923	0	51	0.0	-76.71	368.48	8.56	-68.15
CC1=CC=C(C(C)C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446924	0	46	0.0	-78.66	358.03	9.39	-69.27
COC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1C(C)(C)C	REAL300018446925	0	53	0.0	-82.13	401.09	9.39	-72.74
COC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1C(C)(C)C	REAL300018446925	1	52	-1.0	-62.27	396.03	7.99	-54.28
COCC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)O1	REAL300018446926	0	40	-1.0	-63.05	331.77	4.02	-59.03
COCC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)O1	REAL300018446926	1	41	0.0	-81.46	336.70	5.43	-76.03
CC(C)(C)OC1=CC=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446927	0	50	0.0	-80.91	380.80	8.55	-72.36
CC(C)(C)OC1=CC=CC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446927	1	49	-1.0	-58.06	375.99	7.15	-50.91
CC(C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12)C1CCCCC1	REAL300018446928	0	49	0.0	-77.38	356.17	8.85	-68.53
NS(=O)(=O)C1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446929	0	42	0.0	-95.43	354.62	2.37	-93.06
NS(=O)(=O)C1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446929	1	41	-1.0	-68.38	349.71	0.97	-67.41
O=C([O-])C1=NN2CCCC([NH2+]C3CCC4=CC=CC(Cl)=C4C3)C2=C1	REAL300018446930	0	44	0.0	-76.96	351.42	9.36	-67.60
CCOC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C(C)=C1	REAL300018446931	0	47	0.0	-82.82	367.09	8.20	-74.62
COC1=CC(C)=CC=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446932	0	44	0.0	-74.74	349.98	7.44	-67.30
COC1=CC(C)=CC=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446932	1	43	-1.0	-58.77	345.30	6.01	-52.76
O=C([O-])C1=NN2CCCC([NH2+]CC3CCC4=CC=CC=C4C3)C2=C1	REAL300018446933	0	47	0.0	-83.34	359.77	9.85	-73.49
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446934	0	39	0.0	-85.01	342.01	6.53	-78.48
NC1=C(Cl)C=C(Cl)C=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446934	1	38	-1.0	-57.77	338.46	5.00	-52.77
O=C([O-])C1=NN2CCCC([NH2+]C3CCC(C4=CC=C(F)C=C4)C3)C2=C1	REAL300018446935	0	47	0.0	-85.01	354.72	9.30	-75.71
COCC1=CSC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446936	0	41	0.0	-80.25	345.95	6.23	-74.02
COCC1=CSC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446936	1	40	-1.0	-58.81	340.97	4.83	-53.98
CCCC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)S1	REAL300018446937	0	43	0.0	-77.80	355.48	8.87	-68.93
CC(C)N1C=CN=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446938	0	42	-1.0	-55.16	334.19	5.76	-49.40
CC1=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=CC=C1[N+](=O)[O-]	REAL300018446939	0	42	0.0	-95.59	340.74	8.66	-86.93
CC1=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=CC=C1[N+](=O)[O-]	REAL300018446939	1	41	-1.0	-56.45	335.24	7.28	-49.17
CC1=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=CC=C1Br	REAL300018446940	0	40	0.0	-84.86	339.91	8.59	-76.27
CC1=CC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=CC=C1Br	REAL300018446940	1	39	-1.0	-56.85	335.05	7.19	-49.66
COC1=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=CC=C1Cl	REAL300018446941	0	41	0.0	-88.19	345.95	7.26	-80.93
COC1=CC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=CC=C1Cl	REAL300018446941	1	40	-1.0	-57.56	341.09	5.85	-51.71
COC1=CC=CC(C)=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446942	0	44	0.0	-73.64	344.87	7.32	-66.32
COC1=CC=CC(C)=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446942	1	43	-1.0	-60.69	340.74	5.88	-54.81
O=C([O-])C1=NN2CCCC([NH2+]CC3=C4OC=CC4=CC=C3)C2=C1	REAL300018446943	0	40	0.0	-79.10	327.73	7.73	-71.37
O=C([O-])C1=NN2CCCC(NCC3=NN(C4=CC=CC=C4)C=C3)C2=C1	REAL300018446944	0	43	-1.0	-73.75	354.24	7.13	-66.62
O=C([O-])C1=NN2CCCC(NCC3=CN=C(C(F)(F)F)S3)C2=C1	REAL300018446945	0	35	-1.0	-57.15	321.52	4.41	-52.74
O=C([O-])C1=NN2CCCC([NH2+]CC3=CN=C(C(F)(F)F)S3)C2=C1	REAL300018446945	1	36	0.0	-90.39	326.45	5.82	-84.57
CCC1=NN(C)C=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446946	0	43	0.0	-84.07	344.24	6.54	-77.53
CCC1=NN(C)C=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446946	1	42	-1.0	-58.41	341.07	5.11	-53.30
O=C([O-])C1=NN2CCCC(NCC3=NN4CCCCC4=C3)C2=C1	REAL300018446947	0	43	-1.0	-63.70	339.95	5.34	-58.36
O=C([O-])C1=NN2CCCC([NH2+]C3CC4=CC=C(Cl)C=C4C3)C2=C1	REAL300018446948	0	41	0.0	-82.69	333.36	8.78	-73.91
O=C([O-])C1=NN2CCCC(NCC3=CC4=C(C=N3)OCCO4)C2=C1	REAL300018446949	0	41	-1.0	-64.19	334.88	3.36	-60.83
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC4=C(C=N3)OCCO4)C2=C1	REAL300018446949	1	42	0.0	-82.81	339.82	4.77	-78.04
O=C([O-])C1=NN2CCCC([NH2+]CC3=CN=C4C=CC(Cl)=CN34)C2=C1	REAL300018446950	0	40	0.0	-87.29	343.95	8.35	-78.94
O=C([O-])C1=NN2CCCC(NCC3=CN=C4C=CC(Cl)=CN34)C2=C1	REAL300018446950	1	39	-1.0	-60.89	339.01	6.95	-53.94
CC1=CC=CN2C(C[NH2+]C3CCCN4N=C(C(=O)[O-])C=C34)=CN=C12	REAL300018446951	0	43	0.0	-87.45	348.67	8.44	-79.01
CC1=CC=CN2C(CNC3CCCN4N=C(C(=O)[O-])C=C34)=CN=C12	REAL300018446951	1	42	-1.0	-62.45	343.64	7.05	-55.40
CN1C(CNC2CCCN3N=C(C(=O)[O-])C=C23)=CN=C1Cl	REAL300018446952	0	36	-1.0	-55.48	310.62	4.82	-50.66
CN1C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=CN=C1Cl	REAL300018446952	1	37	0.0	-88.95	316.72	6.27	-82.68
CN1C(CNC2CCCN3N=C(C(=O)[O-])C=C23)=CN=C1Br	REAL300018446953	0	36	-1.0	-55.46	314.91	4.85	-50.61
CN1C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=CN=C1Br	REAL300018446953	1	37	0.0	-88.89	321.01	6.30	-82.59
O=C([O-])C1=NN2CCCC(NCC3=CN(C4=CC=C(F)C=C4)N=N3)C2=C1	REAL300018446954	0	42	-1.0	-75.12	354.89	5.92	-69.20
O=C([O-])C1=NN2CCCC(NCC3=CC(C(F)(F)F)=NN3)C2=C1	REAL300018446955	0	36	-1.0	-56.91	316.71	3.36	-53.55
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC(C(F)(F)F)=NN3)C2=C1	REAL300018446955	1	37	0.0	-93.32	321.65	4.77	-88.55
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC4=C(F)C=CC=C4N3)C2=C1	REAL300018446956	0	41	0.0	-87.54	338.78	7.43	-80.11
O=C([O-])C1=NN2CCCC(NCC3=CC4=C(F)C=CC=C4N3)C2=C1	REAL300018446956	1	40	-1.0	-60.41	333.75	6.03	-54.38
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC4=CC=C(F)C=C4N3)C2=C1	REAL300018446957	0	41	0.0	-88.91	338.68	7.43	-81.48
O=C([O-])C1=NN2CCCC(NCC3=CC4=CC=C(F)C=C4N3)C2=C1	REAL300018446957	1	40	-1.0	-58.13	333.74	6.02	-52.11
CCOC1=CC=CC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=N1	REAL300018446958	0	42	-1.0	-68.85	344.60	3.62	-65.23
CCOC1=CC=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=N1	REAL300018446958	1	43	0.0	-82.72	349.41	5.00	-77.72
CC1=C(Cl)C=CC=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446959	0	40	0.0	-83.08	329.32	8.46	-74.62
CC1=C(Cl)C=CC=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446959	1	39	-1.0	-60.13	325.20	7.01	-53.12
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC4=CC=NC=C4S3)C2=C1	REAL300018446960	0	39	0.0	-86.27	332.51	7.16	-79.11
CC1=CC=CC2=NC=C(C[NH2+]C3CCCN4N=C(C(=O)[O-])C=C34)N21	REAL300018446961	0	43	0.0	-87.36	336.73	8.21	-79.15
CC1=CC=CC2=NC=C(CNC3CCCN4N=C(C(=O)[O-])C=C34)N21	REAL300018446961	1	42	-1.0	-69.99	334.53	6.96	-63.03
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446962	0	49	0.0	-83.77	384.30	8.13	-75.64
C=CCCCCCC(C)[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446963	0	49	0.0	-73.97	374.58	9.41	-64.56
CC1=CC(Cl)=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446964	0	40	0.0	-82.76	338.52	8.57	-74.19
CC1=CC(Cl)=CC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446964	1	39	-1.0	-59.60	333.50	7.17	-52.43
COCC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446965	0	44	0.0	-82.30	355.50	7.14	-75.16
COCC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446965	1	43	-1.0	-63.89	350.53	5.75	-58.14
COCC(CC(C)(C)C)[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446966	0	49	0.0	-68.79	351.05	6.45	-62.34
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC4=CC=CC(F)=C4N=C3)C2=C1	REAL300018446967	0	42	0.0	-95.59	347.84	7.84	-87.75
O=C([O-])C1=NN2CCCC(NCC3=CC4=CC=CC(F)=C4N=C3)C2=C1	REAL300018446967	1	41	-1.0	-59.19	342.86	6.44	-52.75
CC1=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=CC2=CC=CN=C12	REAL300018446968	0	45	0.0	-88.30	361.63	8.60	-79.70
CC(C)C1CCCC([NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C1	REAL300018446969	0	49	0.0	-74.82	348.40	8.72	-66.10
CCCOC1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1C	REAL300018446970	0	50	0.0	-82.89	393.35	9.18	-73.71
CCCOC1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1C	REAL300018446970	1	49	-1.0	-59.01	388.49	7.77	-51.24
COC1=C(C)C=NC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=C1C	REAL300018446971	0	45	-1.0	-67.55	357.83	4.81	-62.74
COC1=C(C)C=NC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C1C	REAL300018446971	1	46	0.0	-78.67	364.33	6.31	-72.36
COC1=CC2=CC=CC=C2C=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446972	0	47	0.0	-80.15	374.07	9.06	-71.09
COC1=CC2=CC=CC=C2C=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446972	1	46	-1.0	-61.32	369.41	7.62	-53.70
O=C([O-])C1=NN2CCCC([NH2+]C3CCCCC34CCCC4)C2=C1	REAL300018446973	0	50	0.0	-71.91	349.64	9.07	-62.84
CS(=O)(=O)C1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)S1	REAL300018446974	0	39	-1.0	-67.12	348.74	2.70	-64.42
CS(=O)(=O)C1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)S1	REAL300018446974	1	40	0.0	-92.52	353.47	4.09	-88.43
O=C([O-])C1=NN2CCCC([NH2+]CC3=C4N=CC(Br)=CN4N=C3)C2=C1	REAL300018446975	0	39	0.0	-80.68	344.29	6.95	-73.73
O=C([O-])C1=NN2CCCC(NCC3=C4N=CC(Br)=CN4N=C3)C2=C1	REAL300018446975	1	38	-1.0	-59.53	339.35	5.54	-53.99
CC(C)(C)C1=CC=C(C2=CC=C(C[NH2+]C3CCCN4N=C(C(=O)[O-])C=C34)O2)C=C1	REAL300018446976	0	56	0.0	-81.74	436.75	11.62	-70.12
CC(C)(C)C1=CC=C(C2=CC=C(CNC3CCCN4N=C(C(=O)[O-])C=C34)O2)C=C1	REAL300018446976	1	55	-1.0	-61.60	431.71	10.22	-51.38
NC1=C(F)C=CC=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446977	0	39	0.0	-83.92	316.41	5.53	-78.39
NC1=C(F)C=CC=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446977	1	38	-1.0	-60.51	311.87	4.11	-56.40
CC1CC(NC2CCCN3N=C(C(=O)[O-])C=C23)CC[N@@H+]1CC1=CC=CC=C1	REAL300018446978	0	55	0.0	-76.76	402.63	9.17	-67.59
CC1CC(NC2CCCN3N=C(C(=O)[O-])C=C23)CC[N@H+]1CC1=CC=CC=C1	REAL300018446978	1	55	0.0	-79.27	400.92	9.13	-70.14
CC1CC([NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)CCN1CC1=CC=CC=C1	REAL300018446978	1	55	0.0	-84.96	398.68	8.09	-76.87
CCC(C)CN(C)C1=CC=C(F)C=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446979	0	57	0.0	-75.03	425.80	10.63	-64.40
CCC(C)CN(C)C1=CC=C(F)C=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446979	1	56	-1.0	-56.44	419.12	9.09	-47.35
CCCCCN(C)C1=CC=C(F)C=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446980	0	57	0.0	-77.84	442.85	10.52	-67.32
CCCCCN(C)C1=CC=C(F)C=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446980	1	56	-1.0	-52.77	423.66	8.70	-44.07
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=C(C(F)F)C=C3)C2=C1	REAL300018446981	0	40	0.0	-86.51	334.58	8.33	-78.18
O=C([O-])C1=NN2CCCC(NCC3=CC=C(C(F)F)C=C3)C2=C1	REAL300018446981	1	39	-1.0	-66.32	329.64	6.94	-59.38
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC4=CC(Cl)=CN=C4O3)C2=C1	REAL300018446982	0	39	0.0	-88.44	339.80	5.39	-83.05
O=C([O-])C1=NN2CCCC(NCC3=CC4=CC(Cl)=CN=C4O3)C2=C1	REAL300018446982	1	38	-1.0	-59.92	334.77	3.98	-55.94
O=C([O-])C1=NN2CCCC([NH2+]CC3=CC=CC4=C3CCC4)C2=C1	REAL300018446983	0	44	0.0	-79.68	344.48	9.23	-70.45
CN1C=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C([N+](=O)[O-])=N1	REAL300018446984	0	38	-1.0	-58.18	325.31	5.36	-52.82
CN1C=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C([N+](=O)[O-])=N1	REAL300018446984	1	39	0.0	-90.67	328.39	6.81	-83.86
O=C([O-])C1=NN2CCCC(NCC3=NC(Cl)=CS3)C2=C1	REAL300018446985	0	32	-1.0	-55.13	297.21	3.56	-51.57
COC1=NSC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446986	0	36	-1.0	-58.63	312.76	1.92	-56.71
COC1=NSC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C1	REAL300018446986	1	37	0.0	-87.04	317.70	3.33	-83.71
O=C([O-])C1=NN2CCCC([NH2+]CC3=CN=C4C=CC(Br)=CN34)C2=C1	REAL300018446987	0	40	0.0	-87.34	348.51	8.46	-78.88
O=C([O-])C1=NN2CCCC(NCC3=CN=C4C=CC(Br)=CN34)C2=C1	REAL300018446987	1	39	-1.0	-60.73	343.57	7.05	-53.68
O=C([O-])C1=NN2CCCC([NH2+]CC3=NC=CC4=CC=CC=C43)C2=C1	REAL300018446988	0	42	0.0	-81.89	338.12	7.70	-74.19
O=C([O-])C1=NN2CCCC(NCC3=NC=CC4=CC=CC=C43)C2=C1	REAL300018446988	1	41	-1.0	-65.01	333.40	6.31	-58.70
COC1=CC=CC(Cl)=C1CNC1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446989	0	40	-1.0	-58.71	337.77	5.78	-52.93
COC1=CC=CC(Cl)=C1C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446989	1	41	0.0	-69.85	342.60	7.19	-62.66
CC1=NC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)N1C1=CC=CC=C1	REAL300018446990	0	47	0.0	-79.91	381.03	9.74	-70.17
CC1=NC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)N1C1=CC=CC=C1	REAL300018446990	1	46	-1.0	-53.78	369.62	8.12	-45.66
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1	REAL300018446991	0	55	0.0	-84.31	435.25	12.16	-72.15
CCCN1N=C(C)C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C1C	REAL300018446992	0	49	0.0	-82.64	384.60	7.77	-74.87
CCCN1N=C(C)C(CNC2CCCN3N=C(C(=O)[O-])C=C23)=C1C	REAL300018446992	1	48	-1.0	-60.86	379.25	6.36	-54.50
CCN(CC)C1=CC=C(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)C=C1F	REAL300018446993	0	51	0.0	-86.60	400.53	8.51	-78.09
CCN(CC)C1=CC=C(CNC2CCCN3N=C(C(=O)[O-])C=C23)C=C1F	REAL300018446993	1	50	-1.0	-61.98	396.02	7.17	-54.81
COC1=CC(C[NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)=C(SC)C=C1OC	REAL300018446994	0	49	0.0	-80.65	394.72	7.55	-73.10
COC1=CC(CNC2CCCN3N=C(C(=O)[O-])C=C23)=C(SC)C=C1OC	REAL300018446994	1	48	-1.0	-63.97	389.88	6.15	-57.82
CN(C)C1=CC=C(N2CCC([NH2+]C3CCCN4N=C(C(=O)[O-])C=C34)CC2)C=C1	REAL300018446995	0	57	0.0	-86.90	408.51	7.62	-79.28
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12	REAL300018446996	0	48	0.0	-89.05	373.55	9.70	-79.35
O=C([O-])C1=NN2CCCC([NH2+]C3CCCC34CCCC4)C2=C1	REAL300018446997	0	47	0.0	-72.87	332.48	8.67	-64.20
CCCC(C[NH2+]C1CCCN2N=C(C(=O)[O-])C=C12)C1=CC=CC=C1	REAL300018446998	0	49	0.0	-79.17	377.54	10.06	-69.11
CC1CC([NH2+]C2CCCN3N=C(C(=O)[O-])C=C23)CC(C2=CC=CC=C2)C1	REAL300018446999	0	53	0.0	-78.13	397.02	10.83	-67.30
O=C([O-])C1=NN2CCCC(NCC3=CN=C(C4CC4)O3)C2=C1	REAL300018447000	0	39	-1.0	-63.23	324.07	3.31	-59.92
O=C([O-])C1=NN2CCCC([NH2+]CC3=CN=C(C4CC4)O3)C2=C1	REAL300018447000	1	40	0.0	-83.87	329.10	4.71	-79.16
CC1=CC=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C=C1F	REAL300018448841	0	46	0.0	-99.01	368.30	6.78	-92.23
CC1(C)CCCCC1[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448842	0	52	0.0	-87.23	367.59	6.49	-80.74
CC(C)=CCCC(C)[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448844	0	52	0.0	-83.55	390.39	7.17	-76.38
CC(C)(C)C[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448845	0	45	0.0	-82.20	338.01	5.33	-76.87
CC1(C)CC([NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)CC(C)(C)C1	REAL300018448846	0	58	0.0	-86.94	412.05	7.52	-79.42
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CC3=CC=CC=C3S1)CCS2(=O)=O	REAL300018448847	0	46	0.0	-95.94	378.96	7.60	-88.34
CC(C)OC1=CC=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C=C1	REAL300018448848	0	53	0.0	-90.26	411.43	7.09	-83.17
CC1=CC(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=CC=C1F	REAL300018448849	0	46	0.0	-101.33	368.31	6.77	-94.56
CC1CCC(C)C([NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C1	REAL300018448850	0	52	0.0	-87.45	371.95	6.94	-80.51
O=C([O-])C1CC2(C1)CC([NH2+]CC1=C3NC=CC3=CC=C1)CCS2(=O)=O	REAL300018448851	0	47	0.0	-97.17	372.94	6.07	-91.10
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CSC([N+](=O)[O-])=C1)CCS2(=O)=O	REAL300018448852	0	42	0.0	-111.92	361.63	5.87	-106.05
O=C([O-])C1CC2(C1)CC(NCC1=CSC([N+](=O)[O-])=C1)CCS2(=O)=O	REAL300018448852	1	41	-1.0	-57.00	360.84	4.84	-52.16
CC1CC(C)CC([NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C1	REAL300018448853	0	52	0.0	-83.41	382.55	6.85	-76.56
CC(C)CC1=CC=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C=C1	REAL300018448854	0	55	0.0	-94.37	422.78	8.75	-85.62
CC1=CC(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=CC(C)=C1	REAL300018448855	0	49	0.0	-94.64	384.40	7.40	-87.24
COC1=CC=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C=C1[N+](=O)[O-]	REAL300018448856	0	49	0.0	-113.52	397.11	6.81	-106.71
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CC(Cl)=CC(Cl)=C1)CCS2(=O)=O	REAL300018448857	0	43	0.0	-101.74	375.04	7.08	-94.66
CC1=CC=CC(C)=C1C[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448858	0	49	0.0	-93.02	374.73	7.14	-85.88
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CC=CC(OC(F)F)=C1)CCS2(=O)=O	REAL300018448859	0	47	0.0	-100.49	380.84	5.65	-94.84
O=C([O-])C1CC2(C1)CC([NH2+]CC1=NC=CS1)CCS2(=O)=O	REAL300018448860	0	39	0.0	-93.48	326.36	3.21	-90.27
O=C([O-])C1CC2(C1)CC(NCC1=NC=CS1)CCS2(=O)=O	REAL300018448860	1	38	-1.0	-54.11	325.58	2.18	-51.93
CC(C)C1CCC([NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)CC1	REAL300018448861	0	55	0.0	-90.02	396.57	7.19	-82.83
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CN=CN=C1)CCS2(=O)=O	REAL300018448862	0	41	0.0	-103.55	331.22	4.08	-99.47
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CC=NC3=CC=CC=C13)CCS2(=O)=O	REAL300018448863	0	48	0.0	-104.53	378.01	6.32	-98.21
CC1CCCC1[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448864	0	46	0.0	-90.31	343.75	5.54	-84.77
CC(CCOCC1=CC=CC=C1)[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448865	0	56	0.0	-85.33	431.67	7.46	-77.87
O=C([O-])C1CC2(C1)CC([NH2+]C1CC(C3=CC=C(Cl)C=C3)C1)CCS2(=O)=O	REAL300018448866	0	50	0.0	-97.97	401.53	8.38	-89.59
O=C([O-])C1CC2(C1)CC([NH2+]C1CCOCC1)CCS2(=O)=O	REAL300018448867	0	44	0.0	-92.56	331.77	3.08	-89.48
CC(C)CCCC(C)[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448868	0	54	0.0	-82.93	397.29	7.22	-75.71
CCCCC(CC)[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448869	0	51	0.0	-87.27	375.31	6.50	-80.77
CCC1=CC=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)S1	REAL300018448870	0	46	0.0	-92.24	375.16	6.75	-85.49
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CCCOC1)CCS2(=O)=O	REAL300018448871	0	45	0.0	-94.39	348.57	3.89	-90.50
CN1C2=CC=CC=C2N=C1C[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448872	0	49	0.0	-101.79	388.00	6.41	-95.38
CN1C2=CC=CC=C2N=C1CNC1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448872	1	48	-1.0	-58.24	387.20	5.40	-52.84
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CC=C3OCCC3=C1)CCS2(=O)=O	REAL300018448873	0	48	0.0	-99.79	377.47	5.91	-93.88
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CC=C(N3CCCC3)N=C1)CCS2(=O)=O	REAL300018448874	0	54	0.0	-99.85	415.51	5.98	-93.87
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CN=CS1)CCS2(=O)=O	REAL300018448875	0	39	0.0	-96.85	326.32	3.31	-93.54
O=C([O-])C1CC2(C1)CC([NH2+]CC1=C3C=CNC3=CC=C1)CCS2(=O)=O	REAL300018448876	0	47	0.0	-93.20	372.75	6.09	-87.11
CN1C=NC=C1C[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448877	0	43	0.0	-100.49	341.71	5.20	-95.29
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CC=C3C=CNC3=C1)CCS2(=O)=O	REAL300018448878	0	47	0.0	-97.76	372.95	6.09	-91.67
CC1=NN(C)C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=C1	REAL300018448879	0	46	0.0	-102.11	364.23	4.26	-97.85
CC(CC1=CC=CS1)[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448880	0	46	0.0	-89.60	356.69	5.92	-83.68
CC1=CC(F)=CC=C1C[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448881	0	46	0.0	-99.71	362.76	6.77	-92.94
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448882	0	58	0.0	-86.56	420.11	8.62	-77.94
CN(C)C1=CC=CC=C1C[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448883	0	51	0.0	-89.54	392.80	6.06	-83.48
O=C([O-])C1CC2(C1)CC(NCC1=CSC=N1)CCS2(=O)=O	REAL300018448884	0	38	-1.0	-58.78	325.78	2.05	-56.73
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CSC=N1)CCS2(=O)=O	REAL300018448884	1	39	0.0	-92.86	326.20	3.07	-89.79
O=C([O-])C1CC2(C1)CC([NH2+]C1CCN(C3=CN=CC=N3)CC1)CCS2(=O)=O	REAL300018448885	0	53	0.0	-97.84	401.65	3.91	-93.93
CC1=NNC(C)=C1C[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448886	0	46	0.0	-97.87	362.07	3.60	-94.27
CC(C)(C)N1C=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C=N1	REAL300018448887	0	52	0.0	-97.59	404.37	5.90	-91.69
CN1N=CC=C1C[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448888	0	43	0.0	-101.88	342.19	3.63	-98.25
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CN=C(N3CCCC3)N=C1)CCS2(=O)=O	REAL300018448889	0	53	0.0	-96.46	411.17	6.11	-90.35
CC(C)C1=NN(C)C=C1C[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448890	0	52	0.0	-99.09	406.78	5.70	-93.39
COCCOC1=CC=CC(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=C1	REAL300018448891	0	54	0.0	-97.71	426.56	5.56	-92.15
COC1=CC=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C=C1Cl	REAL300018448892	0	47	0.0	-102.09	387.11	5.93	-96.16
COC1=NC=CC=C1C[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448893	0	46	0.0	-93.88	367.32	2.85	-91.03
COC1=NC=CC=C1CNC1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448893	1	45	-1.0	-55.55	367.11	1.80	-53.75
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CC=CC3=NC=CC=C13)CCS2(=O)=O	REAL300018448894	0	48	0.0	-104.09	377.67	6.32	-97.77
CC1=NC=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)S1	REAL300018448895	0	42	0.0	-96.54	348.27	4.02	-92.52
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CC=CC3=C1OCCO3)CCS2(=O)=O	REAL300018448896	0	49	0.0	-93.49	384.50	5.27	-88.22
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CC=CC3=C1OCCCO3)CCS2(=O)=O	REAL300018448897	0	52	0.0	-96.51	401.39	6.09	-90.42
O=C([O-])C1CC2(C1)CC([NH2+]C1CC(C3=CC=CC(Cl)=C3)C1)CCS2(=O)=O	REAL300018448898	0	50	0.0	-96.23	398.94	8.20	-88.03
O=C([O-])C1CC2(C1)CC([NH2+]C1CC(C3=CC=CC=C3Cl)C1)CCS2(=O)=O	REAL300018448899	0	50	0.0	-87.27	398.93	8.45	-78.82
CCCOC1=CC=CC(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=C1	REAL300018448900	0	53	0.0	-96.17	414.43	7.09	-89.08
CC(CN1C=NC=N1)[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448901	0	45	0.0	-86.57	343.87	5.81	-80.76
C#CCCOC1=CC=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C=C1	REAL300018448902	0	52	0.0	-91.01	420.79	7.79	-83.22
CC1=C2C=C(C[NH2+]C3CCS(=O)(=O)C4(CC(C(=O)[O-])C4)C3)C=NC2=NN1	REAL300018448903	0	48	0.0	-111.28	384.64	4.60	-106.68
CC1=NC=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C=N1	REAL300018448904	0	44	0.0	-95.46	353.62	4.22	-91.24
CCC1=NC=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)S1	REAL300018448905	0	45	0.0	-88.85	370.34	4.94	-83.91
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CC=CC=C1N1C=NC=N1)CCS2(=O)=O	REAL300018448906	0	49	0.0	-87.21	385.88	9.16	-78.05
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CN=C3C=CC=CN13)CCS2(=O)=O	REAL300018448907	0	46	0.0	-103.68	368.41	6.50	-97.18
CN(C)C1=NC=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)S1	REAL300018448908	0	47	0.0	-95.50	383.19	4.98	-90.52
CC(C)OC1=CC=CC(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=C1	REAL300018448909	0	53	0.0	-98.10	410.86	6.92	-91.18
CC(C)C1=NC(CNC2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=CS1	REAL300018448910	0	47	-1.0	-58.88	388.93	4.08	-54.80
CC(C)C1=NC(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=CS1	REAL300018448910	1	48	0.0	-92.34	389.36	5.10	-87.24
O=C([O-])C1CC2(C1)CC(NCC1=CSC(C3CC3)=N1)CCS2(=O)=O	REAL300018448911	0	45	-1.0	-59.41	377.63	4.27	-55.14
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CSC(C3CC3)=N1)CCS2(=O)=O	REAL300018448911	1	46	0.0	-92.85	378.05	5.29	-87.56
CCC1=NC(CNC2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=CS1	REAL300018448912	0	44	-1.0	-58.87	369.21	3.51	-55.36
CCC1=NC(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=CS1	REAL300018448912	1	45	0.0	-92.45	369.64	4.53	-87.92
CC(CCC1=CC=CC(F)=C1)[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448913	0	52	0.0	-88.89	404.02	8.22	-80.67
CC1=CC=CC(CCC(C)[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=C1	REAL300018448914	0	55	0.0	-86.64	419.02	8.82	-77.82
CC1=CC=C(CCC(C)[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C=C1	REAL300018448915	0	55	0.0	-93.64	419.00	8.69	-84.95
O=C([O-])C1CC2(C1)CC([NH2+]C1CCC(F)(F)CC1)CCS2(=O)=O	REAL300018448916	0	46	0.0	-98.09	351.80	5.59	-92.50
O=C([O-])C1CC2(C1)CC([NH2+]C1CC[NH+](CC3CC3)CC1)CCS2(=O)=O	REAL300018448917	0	56	1.0	-158.01	408.85	7.51	-150.50
O=C([O-])C1CC2(C1)CC([NH2+]C1CCN(CC3CC3)CC1)CCS2(=O)=O	REAL300018448917	1	55	0.0	-91.67	404.54	5.00	-86.67
CC(C)(C)C1=NC(CNC2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=CS1	REAL300018448918	0	50	-1.0	-58.70	407.86	4.59	-54.11
CC(C)(C)C1=NC(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=CS1	REAL300018448918	1	51	0.0	-92.02	408.30	5.61	-86.41
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CC3=NC=CN=C3C=C1)CCS2(=O)=O	REAL300018448919	0	47	0.0	-104.78	377.63	4.47	-100.31
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CN3C=C(Cl)C=CC3=N1)CCS2(=O)=O	REAL300018448920	0	46	0.0	-95.11	385.27	7.08	-88.03
O=C([O-])C1CC2(C1)CC(NCC1=CN3C=C(Cl)C=CC3=N1)CCS2(=O)=O	REAL300018448920	1	45	-1.0	-62.35	384.86	6.06	-56.29
CC(C)(C)C1=NC=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)S1	REAL300018448921	0	51	0.0	-95.93	408.41	5.85	-90.08
CC(C)C[NH+]1CCC([NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)CC1	REAL300018448922	0	58	1.0	-157.45	416.08	7.40	-150.05
CC(C)CN1CCC([NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)CC1	REAL300018448922	1	57	0.0	-90.44	414.71	5.41	-85.03
CC1=CC(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=C(C)S1	REAL300018448923	0	46	0.0	-94.18	371.58	6.60	-87.58
CC([NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1)C1CCCC1	REAL300018448924	0	49	0.0	-88.93	359.29	6.09	-82.84
C#CCOC1=CC=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C=C1	REAL300018448925	0	49	0.0	-93.11	399.30	7.01	-86.10
CC(C)(C)[NH+]1CCC([NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)CC1	REAL300018448926	0	58	1.0	-154.19	406.48	6.71	-147.48
CC(C)(C)N1CCC([NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)CC1	REAL300018448926	1	57	0.0	-84.79	405.41	4.76	-80.03
COC1=CC(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=CC=C1SC	REAL300018448927	0	51	0.0	-102.05	410.50	6.42	-95.63
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CC(C3=CC=CC=C3)=NN1)CCS2(=O)=O	REAL300018448928	0	50	0.0	-104.93	400.97	5.99	-98.94
C=CCCC(CC)[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448929	0	49	0.0	-88.67	366.63	6.28	-82.39
CCN1C=CN=C1C[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448930	0	46	0.0	-95.10	358.40	5.41	-89.69
CCN1C=CN=C1CNC1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448930	1	45	-1.0	-55.58	357.74	4.39	-51.19
CCOCC(C)[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448931	0	46	0.0	-80.95	352.59	3.96	-76.99
CCCC(CC1=CC=CC=C1)[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448932	0	55	0.0	-91.07	407.03	8.38	-82.69
O=C([O-])C1CC2(C1)CC(NCC1=CN(C3=CC=CC=C3)N=N1)CCS2(=O)=O	REAL300018448933	0	48	-1.0	-63.34	393.70	4.87	-58.47
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CN(C3=CC=CC=C3)N=N1)CCS2(=O)=O	REAL300018448933	1	49	0.0	-100.11	394.48	5.89	-94.22
CCN1N=C(C)C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=C1C	REAL300018448934	0	52	0.0	-97.36	405.29	5.71	-91.65
C=CCC(C)C(C)[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448935	0	49	0.0	-89.46	365.12	6.11	-83.35
CC(C)CCC1CCCC1[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448936	0	58	0.0	-82.79	415.81	8.09	-74.70
CCCCC1CCCC1[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448937	0	55	0.0	-89.99	401.56	8.12	-81.87
CN1N=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C2=CC=CC=C21	REAL300018448938	0	49	0.0	-97.27	391.52	5.99	-91.28
CN1N=C(CNC2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C2=CC=CC=C21	REAL300018448938	1	48	-1.0	-59.02	390.75	4.96	-54.06
CN1C=CC(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=N1	REAL300018448939	0	43	0.0	-92.05	344.44	3.77	-88.28
CN1C=CC(CNC2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=N1	REAL300018448939	1	42	-1.0	-61.33	344.03	2.75	-58.58
O=C([O-])C1CC2(C1)CC([NH2+]CC1=C3C=CC=CC3=NN1)CCS2(=O)=O	REAL300018448940	0	46	0.0	-107.88	368.46	4.68	-103.20
O=C([O-])C1CC2(C1)CC([NH2+]CC1=NNC3=CC=CC=C31)CCS2(=O)=O	REAL300018448940	1	46	0.0	-96.63	368.68	4.70	-91.93
CN(C)C1=CC=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C=C1F	REAL300018448941	0	51	0.0	-102.61	402.49	5.61	-97.00
O=C([O-])C1CC2(C1)CC([NH2+]CC1=NC=CN1CC(F)(F)F)CCS2(=O)=O	REAL300018448942	0	46	0.0	-99.57	379.37	5.55	-94.02
O=C([O-])C1CC2(C1)CC(NCC1=NC=CN1CC(F)(F)F)CCS2(=O)=O	REAL300018448942	1	45	-1.0	-57.09	378.43	4.56	-52.53
CC1(C)CC2=CC(C[NH2+]C3CCS(=O)(=O)C4(CC(C(=O)[O-])C4)C3)=CC=C2O1	REAL300018448943	0	54	0.0	-100.13	418.98	7.32	-92.81
CC1=NSC(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=C1	REAL300018448944	0	42	0.0	-99.71	348.13	4.48	-95.23
O=C([O-])C1CC2(C1)CC([NH2+]CC1=COC(C3=CC=CC=C3)=N1)CCS2(=O)=O	REAL300018448945	0	49	0.0	-96.13	398.23	4.49	-91.64
O=C([O-])C1CC2(C1)CC(NCC1=COC(C3=CC=CC=C3)=N1)CCS2(=O)=O	REAL300018448945	1	48	-1.0	-59.53	397.46	3.47	-56.06
CC(CC1=CSC=C1)[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448946	0	46	0.0	-80.84	366.95	6.48	-74.36
O=C([O-])C1CC2(C1)CC([NH2+]CC1CCCCCCC1)CCS2(=O)=O	REAL300018448947	0	55	0.0	-93.80	384.66	7.26	-86.54
CC1=CSC(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=N1	REAL300018448948	0	42	0.0	-93.59	348.16	3.80	-89.79
CC1=CSC(CNC2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=N1	REAL300018448948	1	41	-1.0	-54.37	347.38	2.77	-51.60
CC1=NC=CC=C1C[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448949	0	45	0.0	-98.80	351.49	4.88	-93.92
CC(CSC(C)(C)C)[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448950	0	52	0.0	-79.70	390.90	6.43	-73.27
CN(C)C1=NC=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)N1C	REAL300018448951	0	51	0.0	-101.14	394.05	5.46	-95.68
O=C([O-])C1CC2(C1)CC([NH2+]CC1=NC(C3=CC=CC=C3)=CN1)CCS2(=O)=O	REAL300018448952	0	50	0.0	-99.70	400.49	6.38	-93.32
O=C([O-])C1CC2(C1)CC(NCC1=NC(C3=CC=CC=C3)=CN1)CCS2(=O)=O	REAL300018448952	1	49	-1.0	-62.05	399.71	5.36	-56.69
CC(C)OCC(C)[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448953	0	49	0.0	-81.02	372.87	4.73	-76.29
CC(C)COC1=CC=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C=C1	REAL300018448954	0	56	0.0	-89.95	435.11	7.96	-81.99
COCCOC1=CC=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C=C1	REAL300018448955	0	54	0.0	-92.47	427.14	5.73	-86.74
COCC(CC(C)C)[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448956	0	52	0.0	-87.86	387.07	4.75	-83.11
O=C([O-])C1CC2(C1)CC([NH2+]C1CCCOC1)CCS2(=O)=O	REAL300018448957	0	44	0.0	-83.44	332.01	3.25	-80.19
CC1(C)CCCC(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)C1	REAL300018448958	0	55	0.0	-94.53	396.57	7.28	-87.25
CC1=CC(N(C)C)=CC=C1C[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448959	0	54	0.0	-93.55	408.16	7.02	-86.53
CC1(C)CCCC1[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448960	0	49	0.0	-88.29	358.52	6.39	-81.90
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CC=C3CCCC3=C1)CCS2(=O)=O	REAL300018448961	0	50	0.0	-95.06	387.09	7.98	-87.08
CC1=CC=CC=C1CC(C)[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448962	0	52	0.0	-81.16	382.45	7.38	-73.78
CC1=CC=CC(CC(C)[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=C1	REAL300018448963	0	52	0.0	-88.25	397.56	8.05	-80.20
COC1=CC2=C(C=C1C[NH2+]C1CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C1)OCO2	REAL300018448964	0	50	0.0	-96.13	395.74	4.09	-92.04
COC1=C(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)SC=C1	REAL300018448965	0	44	0.0	-87.15	361.69	4.47	-82.68
CC(C)COC1=CC=CC(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=C1	REAL300018448966	0	56	0.0	-95.97	434.54	7.79	-88.18
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CC=C(F)C3=CC=CC=C13)CCS2(=O)=O	REAL300018448967	0	49	0.0	-103.61	388.14	8.24	-95.37
O=C([O-])C1CC2(C1)CC([NH2+]CCC1CCOCC1)CCS2(=O)=O	REAL300018448968	0	50	0.0	-97.36	375.01	4.62	-92.74
O=C([O-])C1CC2(C1)CC([NH2+]CC1CCSCC1)CCS2(=O)=O	REAL300018448969	0	47	0.0	-91.70	362.74	6.29	-85.41
CC(C)COC1=CC=CC=C1C[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448970	0	56	0.0	-89.60	433.17	7.85	-81.75
O=C([O-])C1CC2(C1)CC([NH2+]CC1CCCCCC1)CCS2(=O)=O	REAL300018448971	0	52	0.0	-85.95	374.35	7.02	-78.93
CC1(C)CC2=CC=CC(C[NH2+]C3CCS(=O)(=O)C4(CC(C(=O)[O-])C4)C3)=C2O1	REAL300018448972	0	54	0.0	-90.07	418.87	7.27	-82.80
O=C([O-])C1CC2(C1)CC([NH2+]CC1=C(Cl)C=NC=C1Cl)CCS2(=O)=O	REAL300018448973	0	42	0.0	-89.07	365.05	5.11	-83.96
O=C([O-])C1CC2(C1)CC(NCC1=C(Cl)C=NC=C1Cl)CCS2(=O)=O	REAL300018448973	1	41	-1.0	-55.82	363.66	3.94	-51.88
O=C([O-])C1CC2(C1)CC([NH2+]CC1=NC3=C(CCCC3)S1)CCS2(=O)=O	REAL300018448974	0	49	0.0	-93.03	390.09	5.81	-87.22
O=C([O-])C1CC2(C1)CC(NCC1=NC3=C(CCCC3)S1)CCS2(=O)=O	REAL300018448974	1	48	-1.0	-55.59	389.68	4.79	-50.80
O=C([O-])C1CC2(C1)CC([NH2+]CC1=CC=NC=C1Cl)CCS2(=O)=O	REAL300018448975	0	42	0.0	-94.64	348.82	4.77	-89.87
O=C([O-])C1CC2(C1)CC(NCC1=CC=NC=C1Cl)CCS2(=O)=O	REAL300018448975	1	41	-1.0	-56.14	348.18	3.73	-52.41
CC(C)(C[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1)N1CCOCC1	REAL300018448976	0	55	0.0	-93.00	395.75	3.15	-89.85
CCC([NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1)C1CCCC1	REAL300018448977	0	52	0.0	-88.76	373.35	6.78	-81.98
CC1=CC(C[NH2+]C2CCS(=O)(=O)C3(CC(C(=O)[O-])C3)C2)=NN1C	REAL300018448978	0	46	0.0	-92.82	363.95	4.23	-88.59
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CC(CC1=CN=CC=N1)[NH2+]C1CCS(=O)(=O)C2(CC(C(=O)[O-])C2)C1	REAL300018448992	0	47	0.0	-84.36	357.36	3.26	-81.10
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CC(C)C1CCC(NC2=CC=CC3=CC(C(=O)[O-])=NC=C32)CC1	REAL300018456141	0	46	-1.0	-55.22	348.89	9.57	-45.65
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CC(CCOCC1=CC=CC=C1)NC1=CC=CC2=CC(C(=O)[O-])=NC=C21	REAL300018456149	0	47	-1.0	-58.62	387.49	9.92	-48.70
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CC(C)CCCC(C)NC1=CC=CC2=CC(C(=O)[O-])=NC=C21	REAL300018456153	0	45	-1.0	-55.99	354.13	9.70	-46.29
COC1=CC=C(CNC2=CC=CC3=CC(C(=O)[O-])=NC=C32)C2=CC=CC=C12	REAL300018456154	0	44	-1.0	-59.25	363.31	9.73	-49.52
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CS(=O)(=O)NC1=CC=CC(CNC2=CC=CC3=CC(C(=O)[O-])=NC=C32)=C1	REAL300018456162	0	42	-1.0	-66.02	369.38	4.89	-61.13
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CC(CC1=CC=CS1)NC1=CC=CC2=CC(C(=O)[O-])=NC=C21	REAL300018456165	0	37	-1.0	-58.27	322.61	8.89	-49.38
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CC1(C)CCC2=CC(CNC3=CC=CC4=CC(C(=O)[O-])=NC=C43)=CC=C2O1	REAL300018456168	0	48	-1.0	-58.71	382.72	10.09	-48.62
CC(CC(C)(C)C1=CC=CC=C1)NC1=CC=CC2=CC(C(=O)[O-])=NC=C21	REAL300018456169	0	49	-1.0	-57.52	374.76	11.76	-45.76
CN(C)C1=CC=CC=C1CNC1=CC=CC2=CC(C(=O)[O-])=NC=C21	REAL300018456170	0	42	-1.0	-56.21	345.61	8.11	-48.10
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CN1N=C(C2=CC=CO2)C=C1CNC1=CC=CC2=CC(C(=O)[O-])=NC=C21	REAL300018456696	0	41	-1.0	-63.50	355.43	7.51	-55.99
CC(C)(C)[N@@H+]1CCCC(NC2=CC=CC3=CC(C(=O)[O-])=NC=C32)C1	REAL300018456697	0	49	0.0	-83.25	358.65	9.06	-74.19
CC(C)(C)[N@H+]1CCCC(NC2=CC=CC3=CC(C(=O)[O-])=NC=C32)C1	REAL300018456697	1	49	0.0	-80.31	354.83	9.51	-70.80
O=C([O-])C1=CC2=CC=CC(NCC3=CC=C(CC4=CC=CC=C4)C=C3)=C2C=N1	REAL300018456698	0	47	-1.0	-57.56	394.91	12.73	-44.83
O=C([O-])C1=CC2=CC=CC(NCC3=CC(C4=CC=CC=C4)=CC=N3)=C2C=N1	REAL300018456699	0	43	-1.0	-59.84	361.72	9.85	-49.99
CC(C)(C)C1=NN(C(C)(C)C)C=C1CNC1=CC=CC2=CC(C(=O)[O-])=NC=C21	REAL300018456700	0	55	-1.0	-59.67	425.17	10.83	-48.84
CC1=CC=C(C2CCC(NC3=CC=CC4=CC(C(=O)[O-])=NC=C43)CC2)C=C1	REAL300018456701	0	50	-1.0	-56.69	391.63	11.96	-44.73
COC1=CC(C)=CC(OC)=C1CNC1=CC=CC2=CC(C(=O)[O-])=NC=C21	REAL300018456702	0	45	-1.0	-58.42	369.83	7.64	-50.78
O=C([O-])C1=CC2=CC=CC(NCC3=CC=C(CF)C=C3)=C2C=N1	REAL300018456703	0	37	-1.0	-57.61	320.10	9.09	-48.52
O=C([O-])C1=CC2=CC=CC(NCC3=CC=C(OC(F)(F)F)C(Cl)=C3)=C2C=N1	REAL300018456704	0	38	-1.0	-58.86	354.15	8.61	-50.25
O=C([O-])C1=CC2=CC=CC(NCC3=CC=C4SC=CC4=C3)=C2C=N1	REAL300018456705	0	37	-1.0	-58.36	329.04	9.63	-48.73
O=C([O-])C1=CC2=CC=CC(NCC3=CC=C(C4=CC=NC=C4)C=C3)=C2C=N1	REAL300018456706	0	43	-1.0	-59.89	361.53	9.93	-49.96
CC(CC1=CN(C)N=C1)NC1=CC=CC2=CC(C(=O)[O-])=NC=C21	REAL300018456707	0	40	-1.0	-59.70	335.06	7.59	-52.11
O=C([O-])C1=CC2=CC=CC(NC3CC4CC=CCC4C3)=C2C=N1	REAL300018456708	0	42	-1.0	-55.90	329.29	9.57	-46.33
CC1=CC=CC(CNC2=CC=CC3=CC(C(=O)[O-])=NC=C32)=C1C(F)(F)F	REAL300018456709	0	40	-1.0	-59.36	337.18	9.97	-49.39
C=CCN1C=C(CNC2=CC=CC3=CC(C(=O)[O-])=NC=C32)C=N1	REAL300018456710	0	38	-1.0	-60.28	329.27	7.49	-52.79
O=C([O-])C1=CC2=CC=CC(NCC3=CC4=NNC=C4C=C3)=C2C=N1	REAL300018456711	0	37	-1.0	-63.84	318.37	6.98	-56.86
CCC(C)C1=CC=C(CNC2=CC=CC3=CC(C(=O)[O-])=NC=C32)C=C1	REAL300018456712	0	46	-1.0	-56.32	370.79	10.86	-45.46
O=C([O-])C1=CC2=CC=CC(NC3CCC4(C3)CCOCC4)=C2C=N1	REAL300018456713	0	45	-1.0	-56.81	343.60	7.67	-49.14
CN1C(CC2=CC=CC=C2)=CN=C1CNC1=CC=CC2=CC(C(=O)[O-])=NC=C21	REAL300018456714	0	47	-1.0	-61.96	391.59	10.76	-51.20
O=C([O-])C1=CC2=CC=CC(NCC3=CC=CC4=C3CCCC4)=C2C=N1	REAL300018456715	0	44	-1.0	-56.42	350.62	10.59	-45.83
CC(=CC1=CC(F)=CC(F)=C1)CNC1=CC=CC2=CC(C(=O)[O-])=NC=C21	REAL300018456716	0	41	-1.0	-58.02	351.99	10.16	-47.86
O=C([O-])C1=CC2=CC=CC(NCC3=CC=C(N4C=CN=N4)C=C3)=C2C=N1	REAL300018456717	0	40	-1.0	-65.29	344.49	8.18	-57.11
CC1=C(CNC2=CC=CC3=CC(C(=O)[O-])=NC=C32)C=CC2=CC=CC=C21	REAL300018456718	0	43	-1.0	-58.12	351.42	11.12	-47.00
CC(C)C1=NN(C(C)(C)C)C=C1CNC1=CC=CC2=CC(C(=O)[O-])=NC=C21	REAL300018456719	0	52	-1.0	-59.56	417.31	9.91	-49.65
COC1=C2C=CNC2=CC=C1CNC1=CC=CC2=CC(C(=O)[O-])=NC=C21	REAL300018456720	0	42	-1.0	-61.92	353.41	7.65	-54.27
O=C([O-])C1=CC2=CC=CC(NCC3=CC=C(N4CCC(O)C4)C=C3)=C2C=N1	REAL300018456721	0	47	-1.0	-59.32	381.13	5.40	-53.92
CCCN1N=CC(CNC2=CC=CC3=CC(C(=O)[O-])=NC=C32)=C1C	REAL300018456722	0	43	-1.0	-59.45	356.93	8.12	-51.33
CC1=CC(CNC2=CC=CC3=CC(C(=O)[O-])=NC=C32)=CN=C1N1C=CC=N1	REAL300018456723	0	43	-1.0	-62.63	364.67	9.58	-53.05
O=C([O-])C1=CC2=CC=CC(NC3CCC3CC3=CC=CC=C3)=C2C=N1	REAL300018456724	0	44	-1.0	-56.96	357.34	11.27	-45.69
CCCN1N=C(C)C=C1CNC1=CC=CC2=CC(C(=O)[O-])=NC=C21	REAL300018456725	0	43	-1.0	-59.63	357.20	8.06	-51.57
CN1C=C(CNC2=CC=CC3=CC(C(=O)[O-])=NC=C32)C(C2CCC2)=N1	REAL300018456726	0	44	-1.0	-60.43	363.75	8.68	-51.75
CC(C)(C)C1=NC=C(CNC2=CC=CC3=CC(C(=O)[O-])=NC=C32)O1	REAL300018456727	0	42	-1.0	-59.67	351.32	5.76	-53.91
CC1(C)CCCC(C2=CC=CC(NCC3=CC=C(C(=O)[O-])C=C3)=C2)C1	REAL300018456728	0	51	-1.0	-47.82	389.35	12.37	-35.45
CC1=C(C(=O)[O-])C=C(CNC2=CC=CC(C3CCCC(C)(C)C3)=C2)O1	REAL300018456729	0	51	-1.0	-47.11	390.41	11.32	-35.79
CC1(C)CCCC(C2=CC=CC(NCC3=C(C(=O)[O-])OC=C3)=C2)C1	REAL300018456730	0	48	-1.0	-49.70	368.76	10.58	-39.12
CC1(C)CCCC(C2=CC=CC(NC3CC[NH+](CC(=O)[O-])CC3)=C2)C1	REAL300018456731	0	57	0.0	-32.93	405.48	11.95	-20.98
CC1(C)CCCC(C2=CC=CC(NC3CCN(CC(=O)[O-])CC3)=C2)C1	REAL300018456731	1	56	-1.0	-43.75	403.64	9.78	-33.97
CC1(C)CCCC(C2=CC=CC(NCC3=CC(C(=O)[O-])=CO3)=C2)C1	REAL300018456732	0	48	-1.0	-46.69	372.43	10.60	-36.09
CC1(C)CCCC(C2=CC=CC(NC3CCC(C(=O)[O-])CC3)=C2)C1	REAL300018456733	0	54	-1.0	-45.24	390.53	11.94	-33.30
CC1(C)CCCC(C2=CC=CC(NCC3=CN(CC(=O)[O-])N=N3)=C2)C1	REAL300018456734	0	50	-1.0	-47.03	386.09	9.19	-37.84
CC1(C)CCCC(C2=CC=CC(NCC3=CC=C(C(=O)[O-])O3)=C2)C1	REAL300018456735	0	48	-1.0	-47.22	372.17	10.87	-36.35
CC1(C)CCCC(C2=CC=CC(NCC3=CC=C(C(=O)[O-])O3)=C2)C1	REAL300018456736	0	48	-1.0	-47.22	372.17	10.87	-36.35
CC(C)(CCNC1=CC(C2CCCC(C)(C)C2)=CC=C1)C(=O)[O-]	REAL300018456737	0	53	-1.0	-44.70	384.88	11.16	-33.54
CC1(C)CCCC(C2=CC=CC(NC3CCC(C(=O)[O-])CC3)=C2)C1	REAL300018456738	0	54	-1.0	-45.24	390.53	11.94	-33.30
CC1(C)CCCC(C2=CC=CC(NCC3=CC=CC(C(=O)[O-])=C3)=C2)C1	REAL300018456739	0	51	-1.0	-49.47	389.36	12.36	-37.11
CC1(C)CCCC(C2=CC=CC(NCC3=CC(C(=O)[O-])=NN3)=C2)C1	REAL300018456740	0	48	-1.0	-50.39	370.77	8.79	-41.60
CC1=CC(CNC2=CC=CC(C3CCCC(C)(C)C3)=C2)=CC(C)=C1OCC(=O)[O-]	REAL300018456741	0	61	-1.0	-47.19	462.23	14.09	-33.10
CC1(C)CCCC(C2=CC=CC(NC3CC[NH+](CCCC(=O)[O-])CC3)=C2)C1	REAL300018456742	0	63	0.0	-56.76	448.43	13.30	-43.46
CC1=NN(CCC(=O)[O-])C(C)=C1CNC1=CC=CC(C2CCCC(C)(C)C2)=C1	REAL300018456743	0	60	-1.0	-43.42	453.71	12.09	-31.33
CC1(C)CCCC(C2=CC=CC(NCC3=CC=C(OCC(=O)[O-])C=C3)=C2)C1	REAL300018456744	0	55	-1.0	-45.53	420.42	12.64	-32.89
CC1(C)CCCC(C2=CC=CC(NCC3=CC=C(OCC(=O)[O-])C=C3)=C2)C1	REAL300018456745	0	55	-1.0	-45.53	420.42	12.64	-32.89
CC1(C)CCCC(C2=CC=CC(NCC3=CSC(C(=O)[O-])=C3)=C2)C1	REAL300018456746	0	48	-1.0	-47.25	379.90	11.41	-35.84
CC1(C)CCCC(C2=CC=CC(NC3CCC(CC(=O)[O-])CC3)=C2)C1	REAL300018456747	0	57	-1.0	-45.81	403.17	12.85	-32.96
CC1(C)CCCC(C2=CC=CC(NCC3=CC(C(=O)[O-])=NO3)=C2)C1	REAL300018456748	0	47	-1.0	-47.27	366.58	9.91	-37.36
CC1(C)CCCC(C2=CC=CC(NCC3=CC=CC(C(=O)[O-])=N3)=C2)C1	REAL300018456749	0	50	-1.0	-52.65	385.20	10.52	-42.13
CC1(C)CCCC(C2=CC=CC(NCC3=CC(C(=O)[O-])=NO3)=C2)C1	REAL300018456750	0	47	-1.0	-47.27	366.58	9.91	-37.36
CC(NC1=CC=CC(C2CCCC(C)(C)C2)=C1)C1CC1C(=O)[O-]	REAL300018456751	0	51	-1.0	-48.23	373.92	12.07	-36.16
CC1(C)CCCC(C2=CC=CC(NC3CC(CC(=O)[O-])C3)=C2)C1	REAL300018456752	0	51	-1.0	-46.10	376.54	11.52	-34.58
CC(OC1=CC=C(CNC2=CC=CC(C3CCCC(C)(C)C3)=C2)C=C1)C(=O)[O-]	REAL300018456753	0	58	-1.0	-46.14	438.29	13.24	-32.90
CC1CC(NC2=CC=CC(C3CCCC(C)(C)C3)=C2)CCC1C(=O)[O-]	REAL300018456754	0	57	-1.0	-45.18	400.64	12.19	-32.99
CC1(C)CCCC(C2=CC=CC(NCC3=CC=C(C=CC(=O)[O-])O3)=C2)C1	REAL300018456755	0	52	-1.0	-51.96	406.67	10.47	-41.49
CC1(C)CCCC(C2=CC=CC(NC3CCCC(C(F)(F)C(=O)[O-])C3)=C2)C1	REAL300018456756	0	57	-1.0	-42.47	415.94	13.03	-29.44
CC1(C)CCCC(C2=CC=CC(NC3CCC(C(F)(F)C(=O)[O-])C3)=C2)C1	REAL300018456757	0	54	-1.0	-40.81	401.71	12.20	-28.61
CC1=C(CNC2=CC=CC(C3CCCC(C)(C)C3)=C2)C=C(C(=O)[O-])O1	REAL300018456758	0	51	-1.0	-48.11	393.19	11.48	-36.63
CC1=C(C(=O)[O-])OC(CNC2=CC=CC(C3CCCC(C)(C)C3)=C2)=C1	REAL300018456759	0	51	-1.0	-48.05	390.13	11.46	-36.59
CC1(C)CCCC(C2=CC=CC(NCC3=CC=C(C(=O)[O-])C(Cl)=C3)=C2)C1	REAL300018456760	0	51	-1.0	-46.28	401.87	12.75	-33.53
CC(CC(C)(C)CC(=O)[O-])NC1=CC=CC(C2CCCC(C)(C)C2)=C1	REAL300018456761	0	59	-1.0	-44.12	411.21	13.07	-31.05
CC1C(CC(=O)[O-])CCC1NC1=CC=CC(C2CCCC(C)(C)C2)=C1	REAL300018456762	0	57	-1.0	-44.22	411.48	12.64	-31.58
CC1(C(=O)[O-])CC(NC2=CC(C3CCCC(C)(C)C3)=CC=C2)C1	REAL300018456763	0	51	-1.0	-46.40	373.41	11.16	-35.24
CN1C=C(CNC2=CC=CC(C3CCCC(C)(C)C3)=C2)C(C(=O)[O-])=N1	REAL300018456764	0	51	-1.0	-57.29	390.61	10.15	-47.14
CCC1=C(C(=O)[O-])C=C(CNC2=CC=CC(C3CCCC(C)(C)C3)=C2)O1	REAL300018456765	0	54	-1.0	-47.79	411.89	12.10	-35.69
CC1(C)CCCC(C2=CC=CC(NC3CCCC(CCCC(=O)[O-])C3)=C2)C1	REAL300018456766	0	63	-1.0	-45.21	447.10	14.41	-30.80
CC(CCCC(C)(C)C(=O)[O-])NC1=CC=CC(C2CCCC(C)(C)C2)=C1	REAL300018456767	0	62	-1.0	-45.77	446.16	13.55	-32.22
CC1(C)CCCC(C2=CC=CC(NCC3=CC=C(C(=O)[O-])C=N3)=C2)C1	REAL300018456768	0	50	-1.0	-44.55	384.50	10.51	-34.04
CC1(C)CCCC(C2=CC=CC(NC3CC(C(=O)[O-])(C4=CC=CC=C4)C3)=C2)C1	REAL300018456769	0	58	-1.0	-49.11	427.11	13.90	-35.21
CN1N=C(C(=O)[O-])C=C1CNC1=CC=CC(C2CCCC(C)(C)C2)=C1	REAL300018456770	0	51	-1.0	-53.47	391.21	10.01	-43.46
CC1(C)CCCC(C2=CC=CC(NCC3=CC=C(CCC(=O)[O-])O3)=C2)C1	REAL300018456771	0	54	-1.0	-43.78	414.16	12.25	-31.53
CC1(C)CCCC(C2=CC=CC(NCC3=CC=C(F)C(C(=O)[O-])=C3)=C2)C1	REAL300018456772	0	51	-1.0	-51.84	393.91	12.39	-39.45
CC1(C)CCCC(C2=CC=CC(NC3CC(CCC(=O)[O-])C3)=C2)C1	REAL300018456773	0	54	-1.0	-44.37	398.42	12.31	-32.06
CC1(C)CCCC(C2=CC=CC(NCC3=CC4=C(S3)SC(C(=O)[O-])=C4)=C2)C1	REAL300018456774	0	51	-1.0	-46.40	417.61	13.05	-33.35
CC1(C)CCCC(C2=CC=CC(NCC3=CN4N=CC(C(=O)[O-])=C4N=C3)=C2)C1	REAL300018456775	0	53	-1.0	-58.79	412.17	11.31	-47.48
CC1(C)CCCC(C2=CC=CC(NCC3=CC=C(C(=O)[O-])N=C3)=C2)C1	REAL300018456776	0	50	-1.0	-50.13	385.07	10.57	-39.56
CC1(C)CCCC(C2=CC=CC(NCC3=C(F)C=C(C(=O)[O-])C=C3F)=C2)C1	REAL300018456777	0	51	-1.0	-39.90	399.93	12.41	-27.49
CC1(C)CCCC(C2=CC=CC(NCC3=CN=C4C=CC(C(=O)[O-])=CN34)=C2)C1	REAL300018456778	0	54	-1.0	-43.41	416.20	12.76	-30.65
CC1=CC(C(=O)[O-])=NC=C1CNC1=CC=CC(C2CCCC(C)(C)C2)=C1	REAL300018456779	0	53	-1.0	-50.59	402.60	11.27	-39.32
CC1(C)CCCC(C2=CC=CC(NC[C@H]3CC[C@@H](C(=O)[O-])C3)=C2)C1	REAL300018456780	0	54	-1.0	-45.82	394.10	12.04	-33.78
CC1(C)CCCC(C2=CC=CC(NCC3=CC=CN4C(C(=O)[O-])=CN=C34)=C2)C1	REAL300018456781	0	54	-1.0	-53.60	415.04	12.07	-41.53
CC1(C)CCCC(C2=CC=CC(NCC3=NN([C@H]4C[C@H](C(=O)[O-])C4)C=C3)=C2)C1	REAL300018456782	0	58	-1.0	-43.71	436.28	11.94	-31.77
CC1(C)CCCC(C2=CC=CC(NCC3=CC=NN3[C@H]3C[C@H](C(=O)[O-])C3)=C2)C1	REAL300018456783	0	58	-1.0	-49.07	436.46	12.25	-36.82
CC1(C)CCCC(C2=CC=CC(NCC3=CC(C(=O)[O-])=CC=C3O)=C2)C1	REAL300018456784	0	52	-1.0	-47.35	399.35	9.55	-37.80
CC1(C)CCN(CC[NH2+]CC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)C1	REAL300018456785	0	51	0.0	-63.25	397.76	9.32	-53.93
CC1(C)CC[N@H+](CCNCC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)C1	REAL300018456785	1	51	0.0	-71.47	398.08	10.51	-60.96
CC1(C)CC[N@@H+](CCNCC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)C1	REAL300018456785	1	51	0.0	-69.39	397.85	10.54	-58.85
CC1(C)CC[N@H+](CCNCC2=CC=CC=C2OCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300018456786	0	58	0.0	-63.66	452.22	11.34	-52.32
CC1(C)CC[N@@H+](CCNCC2=CC=CC=C2OCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300018456786	1	58	0.0	-63.80	451.76	11.35	-52.45
CC1(C)CCN(CC[NH2+]CC2=CC=CC=C2OCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300018456786	1	58	0.0	-71.27	451.45	10.16	-61.11
CC1(C)CCN(CC[NH2+]CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018456787	0	51	0.0	-80.48	401.53	8.65	-71.83
CC1(C)CC[N@H+](CCNCC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018456787	1	51	0.0	-73.41	401.95	9.85	-63.56
CC1(C)CC[N@@H+](CCNCC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018456787	1	51	0.0	-74.86	401.49	9.87	-64.99
CC1(C)CCN(CC[NH2+]CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018456788	0	51	0.0	-80.48	401.53	8.65	-71.83
CC1(C)CC[N@H+](CCNCC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018456788	1	51	0.0	-73.41	401.95	9.85	-63.56
CC1(C)CC[N@@H+](CCNCC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018456788	1	51	0.0	-74.86	401.49	9.87	-64.99
CC1(C)CCN(CC[NH2+]CC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])C1	REAL300018456789	0	51	0.0	-53.85	395.46	7.96	-45.89
CC1(C)CC[N@H+](CCNCC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])C1	REAL300018456789	1	51	0.0	-62.78	397.05	9.21	-53.57
CC1(C)CC[N@@H+](CCNCC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])C1	REAL300018456789	1	51	0.0	-67.72	398.80	9.18	-58.54
CC1=CC(C[NH2+]CCN2CCC(C)(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300018456790	0	54	0.0	-80.38	416.75	8.62	-71.76
CC1=CC(CNCC[N@@H+]2CCC(C)(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300018456790	1	54	0.0	-73.46	414.50	9.76	-63.70
CC1=CC(CNCC[N@H+]2CCC(C)(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300018456790	1	54	0.0	-73.24	417.04	9.82	-63.42
CC1(C)CC[N@H+](CCNC2CC[NH+](CCCC(=O)[O-])CC2)C1	REAL300018456791	0	56	1.0	-92.77	401.36	8.97	-83.80
CC1(C)CC[N@@H+](CCNC2CC[NH+](CCCC(=O)[O-])CC2)C1	REAL300018456791	1	56	1.0	-92.90	401.10	9.00	-83.90
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+]CCN1CCC(C)(C)C1	REAL300018456792	0	53	0.0	-70.60	404.92	6.50	-64.10
CC1=NN(CCC(=O)[O-])C(C)=C1CNCC[N@@H+]1CCC(C)(C)C1	REAL300018456792	1	53	0.0	-68.39	405.32	7.71	-60.68
CC1=NN(CCC(=O)[O-])C(C)=C1CNCC[N@H+]1CCC(C)(C)C1	REAL300018456792	1	53	0.0	-68.26	405.22	7.70	-60.56
CC1(C)CCN(CC[NH2+]CC2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300018456793	0	48	0.0	-76.97	371.73	7.01	-69.96
CC1(C)CC[N@H+](CCNCC2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300018456793	1	48	0.0	-70.64	372.95	8.28	-62.36
CC1(C)CC[N@@H+](CCNCC2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300018456793	1	48	0.0	-70.83	372.70	8.31	-62.52
CC1(C)CCN(CC[NH2+]CC2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300018456794	0	48	0.0	-76.97	371.73	7.01	-69.96
CC1(C)CC[N@H+](CCNCC2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300018456794	1	48	0.0	-70.64	372.95	8.28	-62.36
CC1(C)CC[N@@H+](CCNCC2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300018456794	1	48	0.0	-70.83	372.70	8.31	-62.52
CC(OC1=CC=C(C[NH2+]CCN2CCC(C)(C)C2)C=C1)C(=O)[O-]	REAL300018456795	0	51	0.0	-78.11	389.61	7.61	-70.50
CC(OC1=CC=C(CNCC[N@@H+]2CCC(C)(C)C2)C=C1)C(=O)[O-]	REAL300018456795	1	51	0.0	-71.19	390.58	8.90	-62.29
CC(OC1=CC=C(CNCC[N@H+]2CCC(C)(C)C2)C=C1)C(=O)[O-]	REAL300018456795	1	51	0.0	-71.00	390.82	8.87	-62.13
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CCN2CCC(C)(C)C2)C=C1	REAL300018456796	0	51	0.0	-76.48	400.17	6.80	-69.68
COC1=C2OC(C(=O)[O-])=CC2=C(CNCC[N@@H+]2CCC(C)(C)C2)C=C1	REAL300018456796	1	51	0.0	-71.13	400.13	8.02	-63.11
COC1=C2OC(C(=O)[O-])=CC2=C(CNCC[N@H+]2CCC(C)(C)C2)C=C1	REAL300018456796	1	51	0.0	-73.79	400.59	8.01	-65.78
CC1(C)CCN(CC[NH2+]C2CCCC(C(F)(F)C(=O)[O-])C2)C1	REAL300018456797	0	50	0.0	-58.29	361.69	7.12	-51.17
CC1(C)CCN(CC[NH2+]C2CCC(C(F)(F)C(=O)[O-])C2)C1	REAL300018456798	0	47	0.0	-62.87	352.01	6.43	-56.44
CC1(C)CCN(CC[NH2+]CC2=CC=C(C(=O)[O-])C(Cl)=C2)C1	REAL300018456799	0	44	0.0	-78.01	354.10	7.19	-70.82
CC1(C)CC[N@H+](CCNCC2=CC=C(C(=O)[O-])C(Cl)=C2)C1	REAL300018456799	1	44	0.0	-72.04	354.40	8.39	-63.65
CC1(C)CC[N@@H+](CCNCC2=CC=C(C(=O)[O-])C(Cl)=C2)C1	REAL300018456799	1	44	0.0	-71.97	354.54	8.41	-63.56
CC1(C)CCN(CC[NH2+]CC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)C1	REAL300018456800	0	47	0.0	-74.70	370.07	7.87	-66.83
CC1(C)CC[N@H+](CCNCC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)C1	REAL300018456800	1	47	0.0	-69.59	372.54	9.47	-60.12
CC1(C)CC[N@@H+](CCNCC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)C1	REAL300018456800	1	47	0.0	-69.93	372.08	9.49	-60.44
CC1=CC(Br)=C(OCC(=O)[O-])C(CNCC[N@@H+]2CCC(C)(C)C2)=C1	REAL300018456801	0	51	0.0	-59.33	414.81	9.64	-49.69
CC1=CC(Br)=C(OCC(=O)[O-])C(CNCC[N@H+]2CCC(C)(C)C2)=C1	REAL300018456801	1	51	0.0	-59.20	414.09	10.42	-48.78
CC1=CC(Br)=C(OCC(=O)[O-])C(C[NH2+]CCN2CCC(C)(C)C2)=C1	REAL300018456801	1	51	0.0	-55.25	413.63	8.37	-46.88
CC1(C)CCN(CC[NH2+]CC2=CC=C(C(=O)[O-])C(Br)=C2)C1	REAL300018456802	0	44	0.0	-76.64	357.84	7.29	-69.35
CC1(C)CC[N@H+](CCNCC2=CC=C(C(=O)[O-])C(Br)=C2)C1	REAL300018456802	1	44	0.0	-70.84	358.14	8.49	-62.35
CC1(C)CC[N@@H+](CCNCC2=CC=C(C(=O)[O-])C(Br)=C2)C1	REAL300018456802	1	44	0.0	-70.81	358.28	8.50	-62.31
CC1(C)CCN(CC[NH2+]C2CCCC(CCCC(=O)[O-])C2)C1	REAL300018456803	0	56	0.0	-71.37	402.30	8.35	-63.02
CC1(C)CCN(CC[NH2+]CC2=CN(CC(=O)[O-])N=C2C2=CC=CC=C2)C1	REAL300018456804	0	54	0.0	-68.83	419.86	8.31	-60.52
CC1(C)CC[N@H+](CCNCC2=CN(CC(=O)[O-])N=C2C2=CC=CC=C2)C1	REAL300018456804	1	54	0.0	-75.64	418.95	10.60	-65.04
CC1(C)CC[N@@H+](CCNCC2=CN(CC(=O)[O-])N=C2C2=CC=CC=C2)C1	REAL300018456804	1	54	0.0	-75.77	418.50	10.61	-65.16
CC1(C)CCN(CC[NH2+]C2CC(C(=O)[O-])(C3=CC=CC=C3)C2)C1	REAL300018456805	0	51	0.0	-52.27	382.29	8.25	-44.02
CC1(C)CCN(CC[NH2+]CC2=CC3=C(S2)SC(C(=O)[O-])=C3)C1	REAL300018456806	0	44	0.0	-79.59	369.84	7.49	-72.10
CC1(C)CC[N@H+](CCNCC2=CN3N=CC(C(=O)[O-])=C3N=C2)C1	REAL300018456807	0	46	0.0	-87.05	364.69	6.95	-80.10
CC1(C)CC[N@@H+](CCNCC2=CN3N=CC(C(=O)[O-])=C3N=C2)C1	REAL300018456807	1	46	0.0	-87.07	364.83	6.97	-80.10
CC1(C)CCN(CC[NH2+]CC2=CN3N=CC(C(=O)[O-])=C3N=C2)C1	REAL300018456807	1	46	0.0	-96.62	364.40	5.75	-90.87
CC(OC1=CC=C(Cl)C=C1CNCC[N@@H+]1CCC(C)(C)C1)C(=O)[O-]	REAL300018456808	0	51	0.0	-55.61	406.14	9.42	-46.19
CC(OC1=CC=C(Cl)C=C1CNCC[N@H+]1CCC(C)(C)C1)C(=O)[O-]	REAL300018456808	1	51	0.0	-52.21	406.26	9.40	-42.81
CC(OC1=CC=C(Cl)C=C1C[NH2+]CCN1CCC(C)(C)C1)C(=O)[O-]	REAL300018456808	1	51	0.0	-51.86	405.38	8.19	-43.67
CC1(C)CC[N@H+](CCNCC2=C(F)C=C(C(=O)[O-])C=C2F)C1	REAL300018456809	0	44	0.0	-62.80	352.46	8.04	-54.76
CC1(C)CC[N@@H+](CCNCC2=C(F)C=C(C(=O)[O-])C=C2F)C1	REAL300018456809	1	44	0.0	-63.10	352.22	8.07	-55.03
CC1(C)CCN(CC[NH2+]CC2=CN=C3C=CC(C(=O)[O-])=CN23)C1	REAL300018456810	0	47	0.0	-61.44	368.45	7.22	-54.22
CC1(C)CC[N@H+](CCNCC2=CN=C3C=CC(C(=O)[O-])=CN23)C1	REAL300018456810	1	47	0.0	-61.59	368.87	8.42	-53.17
CC1(C)CC[N@@H+](CCNCC2=CN=C3C=CC(C(=O)[O-])=CN23)C1	REAL300018456810	1	47	0.0	-61.82	368.41	8.43	-53.39
CC1(C)CCN(CC[NH2+]CC2=CN=C3C(Br)=CC(C(=O)[O-])=CN23)C1	REAL300018456811	0	47	0.0	-62.66	389.75	7.78	-54.88
CC1(C)CC[N@H+](CCNCC2=CN=C3C(Br)=CC(C(=O)[O-])=CN23)C1	REAL300018456811	1	47	0.0	-61.10	390.17	8.98	-52.12
CC1(C)CC[N@@H+](CCNCC2=CN=C3C(Br)=CC(C(=O)[O-])=CN23)C1	REAL300018456811	1	47	0.0	-59.16	389.71	8.99	-50.17
CC1(C)CCN(CC[NH2+]CC2=CC=CN3C(C(=O)[O-])=CN=C23)C1	REAL300018456812	0	47	0.0	-78.01	367.27	6.51	-71.50
CC1(C)CC[N@H+](CCNCC2=CC=CN3C(C(=O)[O-])=CN=C23)C1	REAL300018456812	1	47	0.0	-77.29	367.69	7.72	-69.57
CC1(C)CC[N@@H+](CCNCC2=CC=CN3C(C(=O)[O-])=CN=C23)C1	REAL300018456812	1	47	0.0	-74.29	367.24	7.73	-66.56
CC1(C)CC[N@H+](CCNCC2=CC=CC(C(=O)[O-])=C2Br)C1	REAL300018456813	0	44	0.0	-65.08	353.36	8.41	-56.67
CC1(C)CC[N@@H+](CCNCC2=CC=CC(C(=O)[O-])=C2Br)C1	REAL300018456813	1	44	0.0	-65.44	352.91	8.42	-57.02
CC1(C)CCN(CC[NH2+]CC2=CC=CC(C(=O)[O-])=C2Br)C1	REAL300018456813	1	44	0.0	-65.24	352.75	7.22	-58.02
CC1(C)CC[N@H+](CCNCC2=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C2)C1	REAL300018456814	0	51	0.0	-65.01	388.43	7.57	-57.44
CC1(C)CC[N@@H+](CCNCC2=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C2)C1	REAL300018456814	1	51	0.0	-66.25	388.56	7.61	-58.64
CC1(C)CC[N@H+](CCNCC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)C1	REAL300018456815	0	51	0.0	-71.92	388.69	7.92	-64.00
CC1(C)CC[N@@H+](CCNCC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)C1	REAL300018456815	1	51	0.0	-72.50	389.85	7.91	-64.59
CC1(C)CCN(CC[NH2+]CC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)C1	REAL300018456815	1	51	0.0	-78.95	389.29	6.74	-72.21
CC1(C)CCN(CC[NH2+]CC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)C1	REAL300018456816	0	47	0.0	-69.79	380.64	7.79	-62.00
CC1(C)CC[N@H+](CCNCC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)C1	REAL300018456816	1	47	0.0	-67.45	380.61	8.97	-58.48
CC1(C)CC[N@@H+](CCNCC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)C1	REAL300018456816	1	47	0.0	-65.22	380.74	8.99	-56.23
CC1(C)CCN(CC[NH2+]CC2=CN=C3C(C(=O)[O-])=CC(Br)=CN23)C1	REAL300018456817	0	47	0.0	-86.19	389.82	7.99	-78.20
CC1(C)CC[N@H+](CCNCC2=CN=C3C(C(=O)[O-])=CC(Br)=CN23)C1	REAL300018456817	1	47	0.0	-81.08	390.24	9.19	-71.89
CC1(C)CC[N@@H+](CCNCC2=CN=C3C(C(=O)[O-])=CC(Br)=CN23)C1	REAL300018456817	1	47	0.0	-82.08	389.79	9.20	-72.88
CC1(C)CCN(CC[NH2+]C2CC(C(=O)[O-])(C3=CC=CC(Br)=C3)C2)C1	REAL300018456818	0	51	0.0	-57.14	400.31	8.79	-48.35
CC1(C)CCN(CC[NH2+]CC2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300018456819	0	44	0.0	-68.68	362.89	7.40	-61.28
CC1(C)CC[N@H+](CCNCC2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300018456819	1	44	0.0	-65.56	363.19	8.61	-56.95
CC1(C)CC[N@@H+](CCNCC2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300018456819	1	44	0.0	-65.34	363.33	8.62	-56.72
O=C([O-])C1=CC=C(C[NH2+][C@H]2CCC3=C2C=CC=C3[N+](=O)[O-])C=C1	REAL300018456820	0	39	0.0	-94.29	326.88	10.43	-83.86
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH2+][C@H]2CCC3=C2C=CC=C3[N+](=O)[O-])O1	REAL300018456821	0	46	0.0	-73.07	383.05	12.95	-60.12
O=C([O-])C1=CC=CC=C1C1=CC=C(CN[C@H]2CCC3=C2C=CC=C3[N+](=O)[O-])O1	REAL300018456821	1	45	-1.0	-57.21	377.99	11.55	-45.66
CC1=C(C(=O)[O-])C=C(CN[C@H]2CCC3=C2C=CC=C3[N+](=O)[O-])O1	REAL300018456822	0	38	-1.0	-52.33	324.00	8.04	-44.29
CC1=C(C(=O)[O-])C=C(C[NH2+][C@H]2CCC3=C2C=CC=C3[N+](=O)[O-])O1	REAL300018456822	1	39	0.0	-81.99	327.95	9.40	-72.59
O=C([O-])C1=C(C[NH2+][C@H]2CCC3=C2C=CC=C3[N+](=O)[O-])C=CO1	REAL300018456823	0	36	0.0	-56.74	304.48	8.70	-48.04
O=C([O-])C1=C(CN[C@H]2CCC3=C2C=CC=C3[N+](=O)[O-])C=CO1	REAL300018456823	1	35	-1.0	-48.95	299.83	7.29	-41.66
O=C([O-])CN1CCC([NH2+][C@H]2CCC3=C2C=CC=C3[N+](=O)[O-])CC1	REAL300018456824	0	44	0.0	-75.16	335.42	7.46	-67.70
O=C([O-])C1=COC(CN[C@H]2CCC3=C2C=CC=C3[N+](=O)[O-])=C1	REAL300018456825	0	35	-1.0	-51.85	304.40	7.25	-44.60
O=C([O-])C1=COC(C[NH2+][C@H]2CCC3=C2C=CC=C3[N+](=O)[O-])=C1	REAL300018456825	1	36	0.0	-82.49	309.95	8.68	-73.81
O=C([O-])C1CCC([NH2+][C@H]2CCC3=C2C=CC=C3[N+](=O)[O-])CC1	REAL300018456826	0	42	0.0	-78.06	321.83	9.59	-68.47
O=C([O-])CN1C=C(CN[C@H]2CCC3=C2C=CC=C3[N+](=O)[O-])N=N1	REAL300018456827	0	37	-1.0	-49.95	318.08	5.84	-44.11
O=C([O-])C1=CC=C(CN[C@H]2CCC3=C2C=CC=C3[N+](=O)[O-])O1	REAL300018456828	0	35	-1.0	-53.03	304.63	7.54	-45.49
O=C([O-])C1=CC=C(C[NH2+][C@H]2CCC3=C2C=CC=C3[N+](=O)[O-])O1	REAL300018456828	1	36	0.0	-80.49	310.03	8.89	-71.60
O=C([O-])C1=CC=C(CN[C@H]2CCC3=C2C=CC=C3[N+](=O)[O-])O1	REAL300018456829	0	35	-1.0	-53.03	304.63	7.54	-45.49
O=C([O-])C1=CC=C(C[NH2+][C@H]2CCC3=C2C=CC=C3[N+](=O)[O-])O1	REAL300018456829	1	36	0.0	-80.49	310.03	8.89	-71.60
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+][C@H]3CCC4=C3C=CC=C4[N+](=O)[O-])O2)C=C1	REAL300018456830	0	46	0.0	-95.77	386.81	12.28	-83.49
O=C([O-])C1=CC=C(C2=CC=C(CN[C@H]3CCC4=C3C=CC=C4[N+](=O)[O-])O2)C=C1	REAL300018456830	1	45	-1.0	-54.76	381.76	10.89	-43.87
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+][C@H]3CCC4=C3C=CC=C4[N+](=O)[O-])O2)C=C1	REAL300018456831	0	46	0.0	-95.77	386.81	12.28	-83.49
O=C([O-])C1=CC=C(C2=CC=C(CN[C@H]3CCC4=C3C=CC=C4[N+](=O)[O-])O2)C=C1	REAL300018456831	1	45	-1.0	-54.76	381.76	10.89	-43.87
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CC(OC1=CC=C(Cl)C=C1C[NH2+][C@H]1CCC2=C1C=CC=C2[N+](=O)[O-])C(=O)[O-]	REAL300018456873	0	46	0.0	-68.39	391.17	11.86	-56.53
CC(OC1=CC=C(Cl)C=C1CN[C@H]1CCC2=C1C=CC=C2[N+](=O)[O-])C(=O)[O-]	REAL300018456873	1	45	-1.0	-45.37	386.25	10.45	-34.92
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CC1(C)CCC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C1	REAL300018456888	0	45	0.0	-83.11	353.45	10.06	-73.05
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COC1=CC=C2CCC([NH2+]CCC3=CC4=CC=C(C(=O)[O-])C=C4O3)CC2=C1	REAL300018456903	0	50	0.0	-90.92	397.29	10.92	-80.00
CC1(C)CCCC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C1	REAL300018456904	0	48	0.0	-83.57	363.33	10.35	-73.22
CCC(CC1=CC=CS1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456905	0	45	0.0	-78.66	369.88	11.12	-67.54
CCC(CC1=CC=C(C)C=C1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456906	0	51	0.0	-80.66	399.98	12.63	-68.03
CCCC(CCC1=CC=CC=C1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456907	0	54	0.0	-87.82	427.08	13.58	-74.24
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CC(CCC1=CC=C2OCOC2=C1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456911	0	51	0.0	-92.44	413.49	10.87	-81.57
CC(CCC1=CC=C(O)C=C1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456912	0	49	0.0	-89.82	398.44	9.36	-80.46
COC1=CC=C(CC(C)[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1OC	REAL300018456913	0	53	0.0	-87.77	424.04	10.63	-77.14
COC1=CC=C(CCC(C)[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1	REAL300018456914	0	52	0.0	-88.93	416.93	11.51	-77.42
CC(CCC1=CC=CO1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456915	0	45	0.0	-87.89	368.17	10.32	-77.57
CC(CC1=CC=C(F)C=C1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456916	0	45	0.0	-88.30	371.67	11.49	-76.81
CC(CCN1C=CC=N1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456917	0	45	0.0	-92.15	368.42	9.40	-82.75
CC(CC1=CC=C(Cl)C=C1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456918	0	45	0.0	-87.19	381.99	11.94	-75.25
CC(CN1C=CC=N1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456919	0	42	0.0	-75.84	344.96	9.03	-66.81
CC(CCC1=CC=C(F)C=C1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456920	0	48	0.0	-90.88	393.83	12.28	-78.60
CC(CC1CCOCC1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456921	0	49	0.0	-86.15	377.40	9.00	-77.15
CC(CCC1CCCCC1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456922	0	54	0.0	-82.53	408.21	12.37	-70.16
CC(CCC1=CC=CC=C1F)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456923	0	48	0.0	-87.18	392.99	12.25	-74.93
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CC1=CC=C(C2CCCC2[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1	REAL300018456925	0	52	0.0	-84.42	410.09	13.05	-71.37
CC(CC1CCCC1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456926	0	48	0.0	-82.38	369.88	11.01	-71.37
CC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456927	0	48	0.0	-87.50	404.03	12.43	-75.07
CC(C)C1=CC=C(CC[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1	REAL300018456928	0	51	0.0	-87.76	412.20	12.79	-74.97
CC(CC1CCOC1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456929	0	46	0.0	-86.25	359.78	8.43	-77.82
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CC1CC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)CN(CC2=CC=CC=C2)C1	REAL300018456931	0	57	0.0	-86.37	438.82	11.57	-74.80
CC1=CN2C=C(C[NH2+]CCC3=CC4=CC=C(C(=O)[O-])C=C4O3)N=C2C=C1	REAL300018456932	0	45	0.0	-86.32	378.82	11.25	-75.07
CC(CCC(C)(C)C)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456933	0	50	0.0	-82.02	382.74	10.87	-71.15
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COCC1=CC(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=NO1	REAL300018456938	1	42	0.0	-88.74	361.05	7.29	-81.45
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CC1=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)N(C)N=C1	REAL300018456940	0	42	0.0	-91.81	351.37	8.27	-83.54
CC(C)N1C=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)N=N1	REAL300018456941	0	44	0.0	-90.44	367.52	7.97	-82.47
CC(C)N1C=C(CNCCC2=CC3=CC=C(C(=O)[O-])C=C3O2)N=N1	REAL300018456941	1	43	-1.0	-59.46	364.36	6.60	-52.86
CC1=CC=CC=C1N1C=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)N=N1	REAL300018456943	0	48	0.0	-91.40	404.51	10.81	-80.59
CC1=CC=CC=C1N1C=C(CNCCC2=CC3=CC=C(C(=O)[O-])C=C3O2)N=N1	REAL300018456943	1	47	-1.0	-59.58	401.34	9.45	-50.13
CN(C)C1=NC=CC=C1C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456944	0	46	0.0	-83.88	380.78	9.16	-74.72
CCOC1CC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C1SC	REAL300018456945	0	47	0.0	-80.71	393.07	9.66	-71.05
COCCOCC1=CC=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1	REAL300018456946	0	53	0.0	-89.21	441.00	10.05	-79.16
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COC1=CC=C(F)C=C1C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456949	0	43	0.0	-83.81	365.00	9.52	-74.29
CC1(C2=CC=CC=C2)CC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C1	REAL300018456950	0	49	0.0	-84.86	388.63	12.51	-72.35
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CC1=NOC=C1C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456954	0	38	0.0	-91.70	326.95	8.09	-83.61
CC1=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=CS1	REAL300018456955	0	39	0.0	-85.21	337.70	9.81	-75.40
CC1CN(C2=CC=CC=C2C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)CCO1	REAL300018456956	0	55	0.0	-84.56	435.18	10.47	-74.09
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CC1=CN=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)S1	REAL300018456958	0	38	0.0	-83.27	337.16	8.03	-75.24
CC1=CN=C(CNCCC2=CC3=CC=C(C(=O)[O-])C=C3O2)S1	REAL300018456958	1	37	-1.0	-51.64	334.00	6.67	-44.97
COCC1CCC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)CC1	REAL300018456959	0	49	0.0	-85.10	383.13	9.18	-75.92
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CCN1N=CC(CNCCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=N1	REAL300018456964	1	40	-1.0	-55.57	345.97	5.77	-49.80
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CC1=CC(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=CC=C1C(F)(F)F	REAL300018456969	0	45	0.0	-92.77	384.88	11.60	-81.17
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CCC1=CC=CC(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=C1O	REAL300018456971	0	46	0.0	-82.17	381.75	8.81	-73.36
CCCCOC1=CC=CC=C1C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456972	0	52	0.0	-79.94	423.45	11.97	-67.97
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CCOC1=CC=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1OC	REAL300018456977	0	50	0.0	-91.74	411.06	10.20	-81.54
CC1=CC=CC=C1C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456978	0	42	0.0	-84.24	345.25	10.72	-73.52
CCC1=CC=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1	REAL300018456979	0	45	0.0	-84.77	373.35	11.53	-73.24
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O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CSN=N3)OC2=C1	REAL300018456989	1	34	0.0	-90.93	309.10	6.47	-84.46
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3CCCCC3)OC2=C1	REAL300018456990	0	45	0.0	-84.71	351.47	10.41	-74.30
COC1=NC2=CC=CC=C2C=C1C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018456991	0	48	0.0	-89.07	401.36	9.10	-79.97
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC(C(F)(F)F)=CC=C3Cl)OC2=C1	REAL300018456992	0	42	0.0	-85.65	381.36	11.58	-74.07
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC=C(F)C(Cl)=C3)OC2=C1	REAL300018456993	0	39	0.0	-93.66	353.05	10.65	-83.01
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC=C(F)C(C(F)(F)F)=C3)OC2=C1	REAL300018456994	0	42	0.0	-96.52	374.78	11.14	-85.38
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC(Cl)=CC=C3Cl)OC2=C1	REAL300018456995	0	39	0.0	-82.66	359.89	11.04	-71.62
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC=C(F)C=C3C(F)(F)F)OC2=C1	REAL300018456996	0	42	0.0	-94.48	365.41	11.23	-83.25
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC(F)=CC(C(F)(F)F)=C3)OC2=C1	REAL300018456997	0	42	0.0	-94.30	375.60	11.15	-83.15
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC(F)=CC=C3Br)OC2=C1	REAL300018456998	0	39	0.0	-82.71	353.15	10.71	-72.00
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC(Cl)=CC=C3F)OC2=C1	REAL300018456999	0	39	0.0	-84.23	352.76	10.63	-73.60
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC(F)=CC(F)=C3)OC2=C1	REAL300018457000	0	39	0.0	-92.87	343.28	10.22	-82.65
CC1=CC=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1F	REAL300018457577	0	42	0.0	-89.73	357.18	10.80	-78.93
CC1(C)CCCCC1[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457578	0	48	0.0	-80.74	356.62	10.53	-70.21
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC(Cl)=CC=C3[N+](=O)[O-])OC2=C1	REAL300018457580	0	41	0.0	-84.54	366.95	11.18	-73.36
CC(C)=CCCC(C)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457581	0	48	0.0	-82.42	379.72	11.20	-71.22
CC1(C)CC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)CC(C)(C)C1	REAL300018457582	0	54	0.0	-84.51	400.39	11.39	-73.12
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457583	0	52	0.0	-88.67	419.33	12.26	-76.41
COC1=CC=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C(Cl)=C1OC	REAL300018457584	0	47	0.0	-86.37	405.06	9.87	-76.50
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC=C(C4=CC=CS4)C=C3)OC2=C1	REAL300018457585	0	46	0.0	-88.62	397.83	12.71	-75.91
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC4=CC=CC=C4S3)OC2=C1	REAL300018457586	0	42	0.0	-87.51	367.85	11.63	-75.88
CC(C)OC1=CC=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1	REAL300018457587	0	49	0.0	-87.76	399.74	10.94	-76.82
CC(C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018457588	0	60	0.0	-85.55	463.38	14.45	-71.10
CC1=CC(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=CC=C1F	REAL300018457589	0	42	0.0	-90.96	357.19	10.79	-80.17
CC1CCC(C)C([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C1	REAL300018457590	0	48	0.0	-81.80	360.44	10.52	-71.28
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=C4NC=CC4=CC=C3)OC2=C1	REAL300018457591	0	43	0.0	-87.86	361.82	10.09	-77.77
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CSC([N+](=O)[O-])=C3)OC2=C1	REAL300018457592	0	38	0.0	-100.27	350.51	9.89	-90.38
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC=CC=C3N3CCOCC3)OC2=C1	REAL300018457593	0	52	0.0	-84.25	415.03	9.65	-74.60
CC1CC(C)CC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C1	REAL300018457594	0	48	0.0	-83.43	364.00	10.44	-72.99
CC(C)CC1=CC=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1	REAL300018457595	0	51	0.0	-84.56	411.66	12.77	-71.79
CC1=CC=C(C2=CC=CC(C[NH2+]CCC3=CC4=CC=C(C(=O)[O-])C=C4O3)=C2)C=C1	REAL300018457596	0	52	0.0	-88.38	426.08	14.17	-74.21
CC1=CC(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=CC(C)=C1	REAL300018457597	0	45	0.0	-85.05	373.27	11.41	-73.64
COC1=CC=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1[N+](=O)[O-]	REAL300018457598	0	45	0.0	-104.41	385.98	10.82	-93.59
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC(Cl)=CC(Cl)=C3)OC2=C1	REAL300018457599	0	39	0.0	-90.88	363.92	11.10	-79.78
CC1=CC=CC(C)=C1C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457600	0	45	0.0	-84.28	363.61	11.16	-73.12
CC1=CC=CC=C1C1=CC=CC(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=C1	REAL300018457601	0	52	0.0	-87.78	426.52	14.17	-73.61
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC=CC(OC(F)F)=C3)OC2=C1	REAL300018457602	0	43	0.0	-90.20	369.72	9.67	-80.53
CCOC1=CC=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1OCC	REAL300018457603	0	53	0.0	-91.72	432.92	11.13	-80.59
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=NC=CS3)OC2=C1	REAL300018457604	0	35	0.0	-83.61	315.24	7.23	-76.38
O=C([O-])C1=CC=C2C=C(CCNCC3=NC=CS3)OC2=C1	REAL300018457604	1	34	-1.0	-51.55	312.08	5.87	-45.68
CC(C)C1CCC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)CC1	REAL300018457605	0	51	0.0	-81.46	378.80	11.41	-70.05
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O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC=C4OC(F)(F)OC4=C3)OC2=C1	REAL300018457608	0	42	0.0	-98.16	370.06	9.19	-88.97
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC=NC4=CC=CC=C34)OC2=C1	REAL300018457609	0	44	0.0	-94.28	366.90	10.35	-83.93
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC=CC(OC(F)(F)F)=C3)OC2=C1	REAL300018457610	0	43	0.0	-90.04	376.46	9.88	-80.16
CS(=O)(=O)C1=CC=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1	REAL300018457611	0	45	0.0	-97.48	391.15	7.61	-89.87
CC(CCOCC1=CC=CC=C1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457612	0	52	0.0	-84.99	421.45	11.49	-73.50
O=C([O-])C1=CC=C2C=C(CC[NH2+]C3CC(C4=CC=C(Cl)C=C4)C3)OC2=C1	REAL300018457613	0	46	0.0	-90.01	390.99	12.39	-77.62
CC(C)CCCC(C)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457614	0	50	0.0	-81.75	388.07	11.26	-70.49
CCCCC(CC)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457615	0	47	0.0	-81.79	367.18	10.58	-71.21
COC1=CC=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C2=CC=CC=C12	REAL300018457616	0	49	0.0	-89.54	399.78	11.58	-77.96
CCC1=CC=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)S1	REAL300018457617	0	42	0.0	-83.85	364.05	10.77	-73.08
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CCCOC3)OC2=C1	REAL300018457618	0	41	0.0	-85.21	337.44	7.91	-77.30
CN1C2=CC=CC=C2N=C1C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457619	0	45	0.0	-90.02	376.87	10.43	-79.59
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC=C4OCCC4=C3)OC2=C1	REAL300018457620	0	44	0.0	-90.06	366.35	9.93	-80.13
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CSC(Br)=C3)OC2=C1	REAL300018457621	0	36	0.0	-88.25	342.12	9.77	-78.48
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC=C(N4CCCC4)N=C3)OC2=C1	REAL300018457622	0	50	0.0	-89.97	404.38	10.00	-79.97
CS(=O)(=O)NC1=CC=CC(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=C1	REAL300018457623	0	47	0.0	-98.72	404.05	6.80	-91.92
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CN=CS3)OC2=C1	REAL300018457624	0	35	0.0	-87.25	315.21	7.34	-79.91
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=C4C=CNC4=CC=C3)OC2=C1	REAL300018457625	0	43	0.0	-84.05	361.64	10.11	-73.94
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC=C4C=CNC4=C3)OC2=C1	REAL300018457626	0	43	0.0	-88.43	361.82	10.11	-78.32
CC1=NN(C)C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=C1	REAL300018457627	0	42	0.0	-91.84	353.02	8.24	-83.60
CC(CC1=CC=CS1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457628	0	42	0.0	-83.24	355.88	10.51	-72.73
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC=CC4=C3OC(F)(F)O4)OC2=C1	REAL300018457629	0	42	0.0	-87.61	370.03	9.18	-78.43
CC1=CC(F)=CC=C1C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457630	0	42	0.0	-89.79	351.70	10.78	-79.01
CC1(C)CCC2=CC(C[NH2+]CCC3=CC4=CC=C(C(=O)[O-])C=C4O3)=CC=C2O1	REAL300018457631	0	53	0.0	-87.60	421.06	11.91	-75.69
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457632	0	54	0.0	-83.82	409.58	13.05	-70.77
CN(C)C1=CC=CC=C1C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457633	0	47	0.0	-80.35	382.10	10.11	-70.24
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC=CC(C4=CC=CN=C4)=C3)OC2=C1	REAL300018457634	0	48	0.0	-89.95	399.69	11.73	-78.22
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC=CC(C4=CC=NC=C4)=C3)OC2=C1	REAL300018457635	0	48	0.0	-92.25	399.88	11.74	-80.51
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CSC=N3)OC2=C1	REAL300018457636	0	35	0.0	-83.98	315.07	7.10	-76.88
O=C([O-])C1=CC=C2C=C(CCNCC3=CSC=N3)OC2=C1	REAL300018457636	1	34	-1.0	-52.12	311.91	5.73	-46.39
C[NH+]1CCN(C2=CC=C(C[NH2+]CCC3=CC4=CC=C(C(=O)[O-])C=C4O3)C=C2)CC1	REAL300018457637	0	57	1.0	-125.79	442.58	11.18	-114.61
CN1CCN(C2=CC=C(C[NH2+]CCC3=CC4=CC=C(C(=O)[O-])C=C4O3)C=C2)CC1	REAL300018457637	1	56	0.0	-86.59	439.68	8.79	-77.80
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457638	0	55	0.0	-87.29	434.67	7.63	-79.66
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC=C(OC4=CN=CC=N4)C=C3)OC2=C1	REAL300018457639	0	48	0.0	-92.92	411.79	8.58	-84.34
O=C([O-])C1=CC=C2C=C(CC[NH2+]C3CCN(C4=CN=CC=N4)CC3)OC2=C1	REAL300018457640	0	49	0.0	-91.03	390.37	7.92	-83.11
O=C([O-])C1=CC=C2C=C(CC[NH2+]C3CCN(CC4=CC=CC=N4)CC3)OC2=C1	REAL300018457641	0	53	0.0	-86.03	417.16	8.61	-77.42
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CN(C4=CC=C(F)C=C4)N=C3)OC2=C1	REAL300018457642	0	46	0.0	-92.95	395.70	11.37	-81.58
CC1=NNC(C)=C1C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457643	0	42	0.0	-88.11	350.95	7.62	-80.49
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CN(C4=CC=C(Cl)C=C4)N=C3)OC2=C1	REAL300018457644	0	46	0.0	-92.34	406.02	11.82	-80.52
CC(C)(C)N1C=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=N1	REAL300018457645	0	48	0.0	-86.68	393.22	9.91	-76.77
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC=C(OCC(F)(F)F)C=C3)OC2=C1	REAL300018457646	0	46	0.0	-91.04	401.39	10.78	-80.26
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CC(Cl)=CC=C3OC(F)F)OC2=C1	REAL300018457647	0	43	0.0	-87.99	385.08	10.24	-77.75
COC1=CC=CC(C2=NNC=C2C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=C1	REAL300018457648	0	50	0.0	-89.77	416.39	9.24	-80.53
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CN=C(N4CCCC4)N=C3)OC2=C1	REAL300018457649	0	49	0.0	-93.35	399.48	9.97	-83.38
C[NH+](C)CCOC1=CC=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1	REAL300018457650	0	55	1.0	-124.58	438.70	11.76	-112.82
CC(C)C1=NN(C)C=C1C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457651	0	48	0.0	-89.02	395.67	9.73	-79.29
COCCOC1=CC=CC(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=C1	REAL300018457652	0	50	0.0	-87.22	415.45	9.58	-77.64
COC1=CC=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1Cl	REAL300018457653	0	43	0.0	-90.60	375.99	9.94	-80.66
O=C([O-])C1=CC=C2C=C(CC[NH2+]CC3=CSC(C4=CC=CC=N4)=N3)OC2=C1	REAL300018457654	0	44	0.0	-88.40	390.72	9.01	-79.39
O=C([O-])C1=CC=C2C=C(CCNCC3=CSC(C4=CC=CC=N4)=N3)OC2=C1	REAL300018457654	1	43	-1.0	-60.66	387.56	7.65	-53.01
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CC(C)N1C2=CC=CC=C2N=C1C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457656	0	51	0.0	-89.48	411.83	11.66	-77.82
COC1=NC=CC=C1C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457657	0	42	0.0	-83.29	356.18	6.87	-76.42
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CC(CSC(C)(C)C)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457747	0	48	0.0	-79.09	386.33	10.86	-68.23
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CC(C)COC1=CC=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1	REAL300018457751	0	52	0.0	-87.22	423.42	11.81	-75.41
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CC(C)COC1=CC=CC(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=C1	REAL300018457764	0	52	0.0	-85.43	423.42	11.81	-73.62
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CC1(C)CC2=CC=CC(C[NH2+]CCC3=CC4=CC=C(C(=O)[O-])C=C4O3)=C2O1	REAL300018457770	0	50	0.0	-80.53	407.71	11.32	-69.21
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CC(CC1=CN=CC=N1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457795	0	43	0.0	-78.90	352.99	8.44	-70.46
CC(C)(C)C1=NC=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=N1	REAL300018457796	0	49	0.0	-92.21	402.09	10.04	-82.17
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COC1=CC=CC=C1N1CCC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)CC1	REAL300018457798	0	55	0.0	-87.62	426.42	9.97	-77.65
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CC(C)CCN1C=CC=C1C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457813	0	52	0.0	-86.91	417.36	12.48	-74.43
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CCC1CC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)CCO1	REAL300018457818	0	46	0.0	-85.53	362.44	8.68	-76.85
CC(C)C1CC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)CCO1	REAL300018457819	0	49	0.0	-85.69	379.45	9.21	-76.48
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CC(C)(C)OC1=CC=CC(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=C1	REAL300018457827	0	52	0.0	-85.02	410.86	11.23	-73.79
CC(C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1)C1CCCCC1	REAL300018457828	0	51	0.0	-84.25	386.31	11.52	-72.73
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CCC(CC)(CC)C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457830	0	50	0.0	-82.23	368.99	10.58	-71.65
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CC1=CN=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)O1	REAL300018457831	1	38	0.0	-85.86	327.87	5.65	-80.21
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CCOC1=CC=CC(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=N1	REAL300018457872	0	45	0.0	-87.65	379.48	7.69	-79.96
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CC(CCC1=NNC2=CC=CC=C21)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457876	0	51	0.0	-92.78	414.51	10.82	-81.96
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CC1=CC(Cl)=CC(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=C1	REAL300018457880	0	42	0.0	-88.71	368.60	11.25	-77.46
COCC1=CC=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1	REAL300018457881	0	46	0.0	-87.64	385.52	9.82	-77.82
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CC1=CC(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=CC2=CC=CN=C12	REAL300018457884	0	47	0.0	-93.70	391.70	11.28	-82.42
CC(C)C1CCCC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C1	REAL300018457885	0	51	0.0	-82.63	378.80	11.40	-71.23
CC1=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)SN=N1	REAL300018457886	0	37	0.0	-95.76	329.63	7.25	-88.51
CCCOC1=CC=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1C	REAL300018457887	0	52	0.0	-87.48	423.39	11.86	-75.62
COC1=C(C)C=NC(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=C1C	REAL300018457888	0	48	0.0	-84.53	392.93	8.89	-75.64
COC1=CC2=CC=CC=C2C=C1C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457889	0	49	0.0	-83.68	404.30	11.73	-71.95
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CCC1CCCC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C1	REAL300018457891	0	48	0.0	-81.06	361.98	10.94	-70.12
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NC1=C(F)C=CC=C1C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457893	0	41	0.0	-87.72	346.42	8.22	-79.50
CC1CC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)CCN1CC1=CC=CC=C1	REAL300018457894	0	57	0.0	-84.53	431.77	10.74	-73.79
CC1CC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)CC[N@@H+]1CC1=CC=CC=C1	REAL300018457894	1	58	1.0	-150.73	430.76	12.83	-137.90
CC1CC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)CC[N@H+]1CC1=CC=CC=C1	REAL300018457894	1	58	1.0	-149.30	430.76	12.83	-136.47
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COC1=CC=CC(Cl)=C1C[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457902	0	43	0.0	-77.76	372.67	9.86	-67.90
COC1=CC=CC(Cl)=C1CNCCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457902	1	42	-1.0	-52.40	369.52	8.49	-43.91
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CC1=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=NN1C	REAL300018457904	0	42	0.0	-88.96	350.06	8.35	-80.61
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CCOC1CC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C12CCCC2	REAL300018457907	0	53	0.0	-84.22	411.82	11.15	-73.07
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CC(C)C1CCC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C1	REAL300018457971	0	48	0.0	-83.74	371.72	10.80	-72.94
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CC1CCCC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)CC1	REAL300018457976	0	48	0.0	-83.75	360.74	10.46	-73.29
CCC1CCCC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)CC1	REAL300018457977	0	51	0.0	-83.63	378.82	11.13	-72.50
CC1(C)CCCC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)CC1	REAL300018457978	0	51	0.0	-85.25	370.21	10.68	-74.57
CC(C)(C)C1CCCC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)CC1	REAL300018457979	0	57	0.0	-83.92	409.93	11.94	-71.98
CC1CC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)CC[N@@H+]1C	REAL300018457980	0	48	1.0	-139.51	358.06	9.48	-130.03
CC1CC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)CC[N@H+]1C	REAL300018457980	1	48	1.0	-141.30	365.14	9.82	-131.48
CC1CC([NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)CCN1C	REAL300018457980	1	47	0.0	-84.35	362.46	7.52	-76.83
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CC([NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1)C1CCCO1	REAL300018457982	0	43	0.0	-80.30	340.03	7.89	-72.41
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COCC1=CC=CC(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=C1	REAL300018457984	0	46	0.0	-87.17	385.52	9.81	-77.36
CN(C)CC1=NC(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=CS1	REAL300018457985	0	46	0.0	-84.05	391.67	6.58	-77.47
CN(C)CC1=NC(CNCCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=CS1	REAL300018457985	1	45	-1.0	-54.62	388.51	5.21	-49.41
CC1=CC(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=C(OC(F)F)C=C1C	REAL300018457986	0	49	0.0	-85.16	406.69	10.94	-74.22
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457987	0	56	0.0	-86.68	437.06	11.15	-75.53
CC1=CC=C(CC[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1	REAL300018457988	0	45	0.0	-88.08	373.37	11.54	-76.54
CCCCC(C)C(C)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457989	0	50	0.0	-81.26	381.44	10.99	-70.27
COC1=CC(C)=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1OC	REAL300018457990	0	50	0.0	-91.08	403.95	9.90	-81.18
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CC1=C(Br)C=C(C[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)S1	REAL300018457992	0	39	0.0	-86.19	363.05	10.59	-75.60
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CC1=CC(CC[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)=CC(C)=C1	REAL300018457994	0	48	0.0	-88.37	394.79	12.19	-76.18
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COC1=CC=C(CC(C)[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C(C)=C1OC	REAL300018457997	0	56	0.0	-90.45	442.89	11.21	-79.24
COC1=CC=C(N2C=C(C[NH2+]CCC3=CC4=CC=C(C(=O)[O-])C=C4O3)C=N2)C=C1	REAL300018457998	0	50	0.0	-92.66	418.78	10.60	-82.06
CC(CCC1=CSC=C1)[NH2+]CCC1=CC2=CC=C(C(=O)[O-])C=C2O1	REAL300018457999	0	45	0.0	-86.23	377.41	11.15	-75.08
COCCC1=CC=C(OCC(C)[NH2+]CCC2=CC3=CC=C(C(=O)[O-])C=C3O2)C=C1	REAL300018458000	0	56	0.0	-86.36	452.19	10.83	-75.53
CC1=CC=C(CNC2=CC3=C(OC4=CC=CC=C4O3)C(C(=O)[O-])=C2)C=C1F	REAL300018465684	0	42	-1.0	-60.36	360.66	11.16	-49.20
CC1(C)CCCCC1NC1=CC2=C(OC3=CC=CC=C3O2)C(C(=O)[O-])=C1	REAL300018465685	0	48	-1.0	-61.97	364.01	11.16	-50.81
CC(C)=CCCC(C)NC1=CC2=C(OC3=CC=CC=C3O2)C(C(=O)[O-])=C1	REAL300018465687	0	48	-1.0	-60.99	387.31	11.81	-49.18
CC(C)(C)CNC1=CC2=C(OC3=CC=CC=C3O2)C(C(=O)[O-])=C1	REAL300018465688	0	41	-1.0	-60.14	331.41	9.62	-50.52
CC1(C)CC(NC2=CC3=C(OC4=CC=CC=C4O3)C(C(=O)[O-])=C2)CC(C)(C)C1	REAL300018465689	0	54	-1.0	-62.67	405.85	11.93	-50.74
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COC1=CC=C2SC(C[NH2+]CCC3=CN(CC(=O)[O-])N=N3)=NC2=C1	REAL300018471638	0	41	0.0	-74.79	360.69	5.13	-69.66
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CC(C)(C)[N@@H+]1CCCC([NH2+]CCC2=CN(CC(=O)[O-])N=N2)C1	REAL300018471648	1	50	1.0	-128.45	364.18	7.00	-121.45
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CC(C)(C)C1=NN(C(C)(C)C)C=C1C[NH2+]CCC1=CN(CC(=O)[O-])N=N1	REAL300018471652	0	56	0.0	-71.78	428.45	8.57	-63.21
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CCCN1N=C(C)C=C1C[NH2+]CCC1=CN(CC(=O)[O-])N=N1	REAL300018471676	0	44	0.0	-76.59	360.64	6.25	-70.34
CN1C=C(C[NH2+]CCC2=CN(CC(=O)[O-])N=N2)C(C2CCC2)=N1	REAL300018471677	0	45	0.0	-76.18	370.69	6.82	-69.36
CC(C)(C)C1=NC=C(C[NH2+]CCC2=CN(CC(=O)[O-])N=N2)O1	REAL300018471678	0	43	0.0	-75.40	358.70	3.89	-71.51
CC(C)CCC[N@H+](C)CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1	REAL300018471679	0	48	0.0	-60.39	373.14	13.07	-47.32
CC(C)CCC[N@@H+](C)CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1	REAL300018471679	1	48	0.0	-60.81	372.08	12.98	-47.83
CC(C)CCC[N@H+](C)CC1=CC=CC=C1OCC1=CC=C(C(=O)[O-])C=C1	REAL300018471680	0	55	0.0	-66.94	426.28	13.83	-53.11
CC(C)CCC[N@@H+](C)CC1=CC=CC=C1OCC1=CC=C(C(=O)[O-])C=C1	REAL300018471680	1	55	0.0	-66.93	420.58	14.02	-52.91
CC(C)CCC[N@H+](C)CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018471681	0	48	0.0	-76.59	376.88	12.41	-64.18
CC(C)CCC[N@@H+](C)CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018471681	1	48	0.0	-76.61	375.81	12.33	-64.28
CC(C)CCC[N@H+](C)CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018471682	0	48	0.0	-76.59	376.88	12.41	-64.18
CC(C)CCC[N@@H+](C)CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018471682	1	48	0.0	-76.61	375.81	12.33	-64.28
CC(C)CCC[N@H+](C)CC1=CN(C2=CC=CC=C2)N=C1C(=O)[O-]	REAL300018471683	0	48	0.0	-52.65	372.12	11.68	-40.97
CC(C)CCC[N@@H+](C)CC1=CN(C2=CC=CC=C2)N=C1C(=O)[O-]	REAL300018471683	1	48	0.0	-52.31	372.31	11.72	-40.59
CC1=CC(C[N@@H+](C)CCCC(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300018471684	0	51	0.0	-75.98	390.48	12.27	-63.71
CC1=CC(C[N@H+](C)CCCC(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300018471684	1	51	0.0	-76.03	390.43	12.28	-63.75
COC1=C2OC(C(=O)[O-])=CC2=C(C[N@H+](C)CCCC(C)C)C=C1	REAL300018471685	0	48	0.0	-72.33	366.77	10.15	-62.18
COC1=C2OC(C(=O)[O-])=CC2=C(C[N@@H+](C)CCCC(C)C)C=C1	REAL300018471685	1	48	0.0	-72.64	374.99	10.51	-62.13
CC(C)CCC[N@H+](C)CC1=CC=C(C(=O)[O-])C=C1C(F)(F)F	REAL300018471686	0	44	0.0	-65.07	343.72	11.41	-53.66
CC(C)CCC[N@@H+](C)CC1=CC=C(C(=O)[O-])C=C1C(F)(F)F	REAL300018471686	1	44	0.0	-68.83	343.45	11.28	-57.55
CC1=CC(Br)=C(OCC(=O)[O-])C(C[N@@H+](C)CCCC(C)C)=C1	REAL300018471687	0	48	0.0	-53.88	389.34	12.14	-41.74
CC1=CC(Br)=C(OCC(=O)[O-])C(C[N@H+](C)CCCC(C)C)=C1	REAL300018471687	1	48	0.0	-52.46	383.11	12.17	-40.29
CC(C)CCC[N@H+](C)CC1=CC=C(C(=O)[O-])C(Br)=C1	REAL300018471688	0	41	0.0	-72.10	331.55	10.93	-61.17
CC(C)CCC[N@@H+](C)CC1=CC=C(C(=O)[O-])C(Br)=C1	REAL300018471688	1	41	0.0	-72.05	331.50	10.93	-61.12
CC(C)CCC[N@H+](C)CC1=CN(CC(=O)[O-])N=C1C1=CC=CC=C1	REAL300018471689	0	51	0.0	-68.97	392.44	12.00	-56.97
CC(C)CCC[N@@H+](C)CC1=CN(CC(=O)[O-])N=C1C1=CC=CC=C1	REAL300018471689	1	51	0.0	-65.47	396.16	12.06	-53.41
CC(C)CCC[N@H+](C)CC1=CC2=C(S1)SC(C(=O)[O-])=C2	REAL300018471690	0	41	0.0	-75.61	343.63	11.18	-64.43
CC(C)CCC[N@@H+](C)CC1=CC2=C(S1)SC(C(=O)[O-])=C2	REAL300018471690	1	41	0.0	-75.00	344.02	11.18	-63.82
CC(C)CCC[N@H+](C)CC1=CC(Cl)=CC=C1OC(C)C(=O)[O-]	REAL300018471691	0	48	0.0	-45.66	380.60	11.91	-33.75
CC(C)CCC[N@@H+](C)CC1=CC(Cl)=CC=C1OC(C)C(=O)[O-]	REAL300018471691	1	48	0.0	-43.68	371.17	11.83	-31.85
CC(C)CCC[N@H+](C)CC1=CN=C2C(Br)=CC(C(=O)[O-])=CN12	REAL300018471692	0	44	0.0	-59.44	359.28	11.29	-48.15
CC(C)CCC[N@@H+](C)CC1=CN=C2C(Br)=CC(C(=O)[O-])=CN12	REAL300018471692	1	44	0.0	-59.57	364.56	11.35	-48.22
CC(C)CCC[N@H+](C)CC1=CC=CC(C(=O)[O-])=C1Br	REAL300018471693	0	41	0.0	-62.39	327.65	10.89	-51.50
CC(C)CCC[N@@H+](C)CC1=CC=CC(C(=O)[O-])=C1Br	REAL300018471693	1	41	0.0	-62.07	327.53	10.93	-51.14
CC(C)CCCN(C)CC1=CC=CC(C(=O)[O-])=C1Br	REAL300018471693	1	40	-1.0	-48.70	327.69	8.50	-40.20
CC(C)CCC[N@H+](C)CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018471694	0	44	0.0	-65.44	354.37	11.45	-53.99
CC(C)CCC[N@@H+](C)CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018471694	1	44	0.0	-65.25	354.32	11.46	-53.79
CC(C)CCC[N@H+](C)CC1=CN=C2C(C(=O)[O-])=CC(Br)=CN12	REAL300018471695	0	44	0.0	-82.05	359.37	11.52	-70.53
CC(C)CCC[N@@H+](C)CC1=CN=C2C(C(=O)[O-])=CC(Br)=CN12	REAL300018471695	1	44	0.0	-81.68	364.60	11.59	-70.09
CC(C)CCC[N@H+](C)CC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300018471696	0	41	0.0	-64.55	336.61	11.04	-53.51
CC(C)CCC[N@@H+](C)CC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300018471696	1	41	0.0	-64.52	336.56	11.05	-53.47
C[N@H+](CCN1C=CN=C1)CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1	REAL300018471697	0	43	0.0	-72.09	351.88	12.74	-59.35
C[N@@H+](CCN1C=CN=C1)CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1	REAL300018471697	1	43	0.0	-71.77	352.98	12.80	-58.97
C[N@H+](CCN1C=CN=C1)CC1=CC=CC=C1OCC1=CC=C(C(=O)[O-])C=C1	REAL300018471698	0	50	0.0	-78.42	400.40	13.75	-64.67
C[N@@H+](CCN1C=CN=C1)CC1=CC=CC=C1OCC1=CC=C(C(=O)[O-])C=C1	REAL300018471698	1	50	0.0	-78.16	406.11	13.56	-64.60
CN(CCN1C=CN=C1)CC1=CC=CC=C1OCC1=CC=C(C(=O)[O-])C=C1	REAL300018471698	1	49	-1.0	-54.37	404.35	11.22	-43.15
C[N@H+](CCN1C=CN=C1)CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018471699	0	43	0.0	-88.75	355.61	12.07	-76.68
C[N@@H+](CCN1C=CN=C1)CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018471699	1	43	0.0	-88.76	356.73	12.16	-76.60
C[N@H+](CCN1C=CN=C1)CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018471700	0	43	0.0	-88.75	355.61	12.07	-76.68
C[N@@H+](CCN1C=CN=C1)CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018471700	1	43	0.0	-88.76	356.73	12.16	-76.60
C[N@H+](CCN1C=CN=C1)CC1=CN(C2=CC=CC=C2)N=C1C(=O)[O-]	REAL300018471701	0	43	0.0	-60.47	352.07	11.44	-49.03
C[N@@H+](CCN1C=CN=C1)CC1=CN(C2=CC=CC=C2)N=C1C(=O)[O-]	REAL300018471701	1	43	0.0	-61.05	351.97	11.42	-49.63
CN(CCN1C=CN=C1)CC1=CN(C2=CC=CC=C2)N=C1C(=O)[O-]	REAL300018471701	1	42	-1.0	-60.97	352.25	9.09	-51.88
CC1=CC(C[N@H+](C)CCN2C=CN=C2)=CC(C)=C1OCC(=O)[O-]	REAL300018471702	0	46	0.0	-88.25	370.25	12.01	-76.24
CC1=CC(C[N@@H+](C)CCN2C=CN=C2)=CC(C)=C1OCC(=O)[O-]	REAL300018471702	1	46	0.0	-88.16	370.31	12.02	-76.14
CC1=NN(CCC(=O)[O-])C(C)=C1C[N@H+](C)CCN1C=CN=C1	REAL300018471703	0	45	0.0	-78.91	353.77	9.65	-69.26
CC1=NN(CCC(=O)[O-])C(C)=C1C[N@@H+](C)CCN1C=CN=C1	REAL300018471703	1	45	0.0	-78.84	353.75	9.65	-69.19
CC1=NN(CCC(=O)[O-])C(C)=C1CN(C)CCN1C=CN=C1	REAL300018471703	1	44	-1.0	-48.58	353.18	7.40	-41.18
CC(OC1=CC=C(C[N@H+](C)CCN2C=CN=C2)C=C1)C(=O)[O-]	REAL300018471704	0	43	0.0	-84.20	344.03	11.05	-73.15
CC(OC1=CC=C(C[N@@H+](C)CCN2C=CN=C2)C=C1)C(=O)[O-]	REAL300018471704	1	43	0.0	-85.37	344.09	11.05	-74.32
COC1=C2OC(C(=O)[O-])=CC2=C(C[N@H+](C)CCN2C=CN=C2)C=C1	REAL300018471705	0	43	0.0	-83.12	346.60	9.88	-73.24
COC1=C2OC(C(=O)[O-])=CC2=C(C[N@@H+](C)CCN2C=CN=C2)C=C1	REAL300018471705	1	43	0.0	-83.15	354.80	10.22	-72.93
C[N@H+](CCN1C=CN=C1)CC1=CC=C(C(=O)[O-])C=C1C(F)(F)F	REAL300018471706	0	39	0.0	-81.82	322.89	11.02	-70.80
C[N@@H+](CCN1C=CN=C1)CC1=CC=C(C(=O)[O-])C=C1C(F)(F)F	REAL300018471706	1	39	0.0	-75.82	323.56	11.15	-64.67
CC1=CC(Br)=C(OCC(=O)[O-])C(C[N@H+](C)CCN2C=CN=C2)=C1	REAL300018471707	0	43	0.0	-62.25	362.73	11.92	-50.33
CC1=CC(Br)=C(OCC(=O)[O-])C(C[N@@H+](C)CCN2C=CN=C2)=C1	REAL300018471707	1	43	0.0	-63.31	369.17	11.87	-51.44
CC1=CC(Br)=C(OCC(=O)[O-])C(CN(C)CCN2C=CN=C2)=C1	REAL300018471707	1	42	-1.0	-53.15	367.36	9.53	-43.62
C[N@H+](CCN1C=CN=C1)CC1=CC=C(C(=O)[O-])C(Br)=C1	REAL300018471708	0	36	0.0	-83.88	311.33	10.67	-73.21
C[N@@H+](CCN1C=CN=C1)CC1=CC=C(C(=O)[O-])C(Br)=C1	REAL300018471708	1	36	0.0	-83.78	311.38	10.66	-73.12
C[N@H+](CCN1C=CN=C1)CC1=CN(CC(=O)[O-])N=C1C1=CC=CC=C1	REAL300018471709	0	46	0.0	-75.82	375.93	11.80	-64.02
C[N@@H+](CCN1C=CN=C1)CC1=CN(CC(=O)[O-])N=C1C1=CC=CC=C1	REAL300018471709	1	46	0.0	-80.63	372.26	11.74	-68.89
C[N@H+](CCN1C=CN=C1)CC1=CC2=C(S1)SC(C(=O)[O-])=C2	REAL300018471710	0	36	0.0	-86.98	323.84	10.92	-76.06
C[N@@H+](CCN1C=CN=C1)CC1=CC2=C(S1)SC(C(=O)[O-])=C2	REAL300018471710	1	36	0.0	-87.64	323.45	10.91	-76.73
C[N@H+](CCN1C=CN=C1)CC1=CN2N=CC(C(=O)[O-])=C2N=C1	REAL300018471711	0	38	0.0	-103.89	318.60	9.12	-94.77
C[N@@H+](CCN1C=CN=C1)CC1=CN2N=CC(C(=O)[O-])=C2N=C1	REAL300018471711	1	38	0.0	-103.71	317.09	9.02	-94.69
CN(CCN1C=CN=C1)CC1=CN2N=CC(C(=O)[O-])=C2N=C1	REAL300018471711	1	37	-1.0	-64.05	314.88	6.71	-57.34
CC(OC1=CC=C(Cl)C=C1C[N@H+](C)CCN1C=CN=C1)C(=O)[O-]	REAL300018471712	0	43	0.0	-52.46	350.92	11.56	-40.90
CC(OC1=CC=C(Cl)C=C1C[N@@H+](C)CCN1C=CN=C1)C(=O)[O-]	REAL300018471712	1	43	0.0	-53.92	360.50	11.65	-42.27
CC(OC1=CC=C(Cl)C=C1CN(C)CCN1C=CN=C1)C(=O)[O-]	REAL300018471712	1	42	-1.0	-47.78	358.49	9.28	-38.50
C[N@H+](CCN1C=CN=C1)CC1=CN=C2C(Br)=CC(C(=O)[O-])=CN12	REAL300018471713	0	39	0.0	-70.69	344.35	11.10	-59.59
C[N@@H+](CCN1C=CN=C1)CC1=CN=C2C(Br)=CC(C(=O)[O-])=CN12	REAL300018471713	1	39	0.0	-70.72	339.10	11.01	-59.71
CN(CCN1C=CN=C1)CC1=CN=C2C(Br)=CC(C(=O)[O-])=CN12	REAL300018471713	1	38	-1.0	-45.59	342.21	8.81	-36.78
CN(CCN1C=CN=C1)CC1=CC=CC(C(=O)[O-])=C1Br	REAL300018471714	0	35	-1.0	-51.94	307.97	8.54	-43.40
C[N@H+](CCN1C=CN=C1)CC1=CC=CC(C(=O)[O-])=C1Br	REAL300018471714	1	36	0.0	-72.13	307.42	10.67	-61.46
C[N@@H+](CCN1C=CN=C1)CC1=CC=CC(C(=O)[O-])=C1Br	REAL300018471714	1	36	0.0	-72.30	307.48	10.64	-61.66
CN(CCN1C=CN=C1)CC1=NN([C@H]2C[C@H](C(=O)[O-])C2)C=C1	REAL300018471715	0	42	-1.0	-48.24	340.88	7.44	-40.80
CN(CCN1C=CN=C1)CC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1	REAL300018471716	0	42	-1.0	-53.48	341.02	7.73	-45.75
C[N@H+](CCN1C=CN=C1)CC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1	REAL300018471716	1	43	0.0	-86.21	343.26	10.06	-76.15
C[N@@H+](CCN1C=CN=C1)CC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1	REAL300018471716	1	43	0.0	-86.13	334.01	9.78	-76.35
C[N@H+](CCN1C=CN=C1)CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018471717	0	39	0.0	-76.62	334.15	11.18	-65.44
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C[N@H+](CC1=NN([C@H]2C[C@H](C(=O)[O-])C2)C=C1)CC1CCSCC1	REAL300018471826	1	47	0.0	-68.61	361.12	10.43	-58.18
CN(CC1=NN([C@H]2C[C@H](C(=O)[O-])C2)C=C1)CC1CCSCC1	REAL300018471826	1	46	-1.0	-45.17	361.29	8.52	-36.65
C[N@@H+](CC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1)CC1CCSCC1	REAL300018471827	0	47	0.0	-80.87	362.10	10.55	-70.32
C[N@H+](CC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1)CC1CCSCC1	REAL300018471827	1	47	0.0	-80.06	354.88	10.35	-69.71
C[N@@H+](CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1)CC1CCSCC1	REAL300018471828	0	43	0.0	-69.84	352.44	11.66	-58.18
C[N@H+](CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1)CC1CCSCC1	REAL300018471828	1	43	0.0	-71.38	352.57	11.66	-59.72
C[N@@H+](CC1=CN=C2C(C(=O)[O-])=CC(Br)=CN12)CC1CCSCC1	REAL300018471829	0	43	0.0	-86.98	362.57	11.80	-75.18
C[N@H+](CC1=CN=C2C(C(=O)[O-])=CC(Br)=CN12)CC1CCSCC1	REAL300018471829	1	43	0.0	-86.74	357.20	11.70	-75.04
C[N@@H+](CC1=CC(Br)=CC(C(=O)[O-])=C1)CC1CCSCC1	REAL300018471830	0	40	0.0	-68.77	334.69	11.27	-57.50
C[N@H+](CC1=CC(Br)=CC(C(=O)[O-])=C1)CC1CCSCC1	REAL300018471830	1	40	0.0	-67.39	334.81	11.26	-56.13
C[C@H]([NH2+]CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1)C1=CC=C(F)C=C1	REAL300018471831	0	43	0.0	-66.29	357.95	12.01	-54.28
C[C@H](NCC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1)C1=CC=C(F)C=C1	REAL300018471831	1	42	-1.0	-56.96	357.66	10.92	-46.04
C[C@H]([NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1)C1=CC=C(F)C=C1	REAL300018471832	0	43	0.0	-86.13	361.69	11.37	-74.76
C[C@H](NCC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1)C1=CC=C(F)C=C1	REAL300018471832	1	42	-1.0	-51.98	361.42	10.26	-41.72
C[C@H]([NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1)C1=CC=C(F)C=C1	REAL300018471833	0	43	0.0	-86.13	361.69	11.37	-74.76
C[C@H](NCC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1)C1=CC=C(F)C=C1	REAL300018471833	1	42	-1.0	-51.98	361.42	10.26	-41.72
CC1=CC(C[NH2+][C@@H](C)C2=CC=C(F)C=C2)=CC(C)=C1OCC(=O)[O-]	REAL300018471834	0	46	0.0	-85.95	374.64	11.23	-74.72
C[C@H]([NH2+]C1CC[NH+](CCCC(=O)[O-])CC1)C1=CC=C(F)C=C1	REAL300018471835	0	48	1.0	-121.12	359.48	10.31	-110.81
C[C@H](NC1CC[NH+](CCCC(=O)[O-])CC1)C1=CC=C(F)C=C1	REAL300018471835	1	47	0.0	-57.72	361.06	9.35	-48.37
C[C@H]([NH2+]C1CCN(CCCC(=O)[O-])CC1)C1=CC=C(F)C=C1	REAL300018471835	1	47	0.0	-73.21	357.04	8.07	-65.14
C[C@H]([NH2+]CC1=CC=C(OCC(=O)[O-])C=C1)C1=CC=C(F)C=C1	REAL300018471836	0	40	0.0	-81.82	332.82	9.80	-72.02
C[C@H]([NH2+]CC1=CC=C(OCC(=O)[O-])C=C1)C1=CC=C(F)C=C1	REAL300018471837	0	40	0.0	-81.82	332.82	9.80	-72.02
CC(OC1=CC=C(C[NH2+][C@@H](C)C2=CC=C(F)C=C2)C=C1)C(=O)[O-]	REAL300018471838	0	43	0.0	-82.91	350.70	10.40	-72.51
C[C@H]([NH2+]C1CCCC(C(F)(F)C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300018471839	0	42	0.0	-63.87	324.21	9.87	-54.00
C[C@H]([NH2+]C1CCC(C(F)(F)C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300018471840	0	39	0.0	-66.61	312.89	9.18	-57.43
C[C@H]([NH2+]CC1=CC=C(C(=O)[O-])C(Cl)=C1)C1=CC=C(F)C=C1	REAL300018471841	0	36	0.0	-83.06	314.29	9.90	-73.16
C[C@H]([NH2+]CC1=CC=C(C(=O)[O-])C(Br)=C1)C1=CC=C(F)C=C1	REAL300018471842	0	36	0.0	-81.67	318.02	9.99	-71.68
C[C@H]([NH2+]C1CCCC(CCCC(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300018471843	0	48	0.0	-75.17	361.91	11.07	-64.10
C[C@H]([NH2+]C1CC(C(=O)[O-])(C2=CC=CC=C2)C1)C1=CC=C(F)C=C1	REAL300018471844	0	43	0.0	-60.90	337.94	10.82	-50.08
C[C@H]([NH2+]CC1=CC2=C(S1)SC(C(=O)[O-])=C2)C1=CC=C(F)C=C1	REAL300018471845	0	36	0.0	-84.70	330.02	10.19	-74.51
C[C@H]([NH2+]CC1=CN2N=CC(C(=O)[O-])=C2N=C1)C1=CC=C(F)C=C1	REAL300018471846	0	38	0.0	-102.34	324.57	8.46	-93.88
C[C@H](NCC1=CN2N=CC(C(=O)[O-])=C2N=C1)C1=CC=C(F)C=C1	REAL300018471846	1	37	-1.0	-61.88	324.67	7.34	-54.54
C[C@H]([NH2+]CC1=CN=C2C=CC(C(=O)[O-])=CN12)C1=CC=C(F)C=C1	REAL300018471847	0	39	0.0	-66.31	328.62	9.92	-56.39
C[C@H]([NH2+]CC1=CN=C2C(Br)=CC(C(=O)[O-])=CN12)C1=CC=C(F)C=C1	REAL300018471848	0	39	0.0	-67.73	349.93	10.48	-57.25
C[C@H](NCC1=CN=C2C(Br)=CC(C(=O)[O-])=CN12)C1=CC=C(F)C=C1	REAL300018471848	1	38	-1.0	-41.85	350.03	9.37	-32.48
C[C@H]([NH2+]CC1=CC=CN2C(C(=O)[O-])=CN=C12)C1=CC=C(F)C=C1	REAL300018471849	0	39	0.0	-83.15	327.45	9.22	-73.93
C[C@H]([NH2+]CC1=CC=CC(C(=O)[O-])=C1Br)C1=CC=C(F)C=C1	REAL300018471850	0	36	0.0	-69.14	312.98	9.92	-59.22
C[C@H](NCC1=CC=CC(C(=O)[O-])=C1Br)C1=CC=C(F)C=C1	REAL300018471850	1	35	-1.0	-48.38	312.87	8.82	-39.56
C[C@H](NCC1=NN([C@H]2C[C@H](C(=O)[O-])C2)C=C1)C1=CC=C(F)C=C1	REAL300018471851	0	42	-1.0	-45.36	348.38	7.98	-37.38
C[C@H]([NH2+]CC1=NN([C@H]2C[C@H](C(=O)[O-])C2)C=C1)C1=CC=C(F)C=C1	REAL300018471851	1	43	0.0	-72.58	348.71	9.08	-63.50
C[C@H]([NH2+]CC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300018471852	0	43	0.0	-84.34	349.59	9.42	-74.92
C[C@H](NCC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300018471852	1	42	-1.0	-52.62	348.60	8.30	-44.32
C[C@H]([NH2+]CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1)C1=CC=C(F)C=C1	REAL300018471853	0	39	0.0	-74.12	340.46	10.50	-63.62
C[C@H]([NH2+]CC1=CN=C2C(C(=O)[O-])=CC(Br)=CN12)C1=CC=C(F)C=C1	REAL300018471854	0	39	0.0	-91.11	350.00	10.68	-80.43
C[C@H](NCC1=CN=C2C(C(=O)[O-])=CC(Br)=CN12)C1=CC=C(F)C=C1	REAL300018471854	1	38	-1.0	-56.19	350.10	9.58	-46.61
C[C@H]([NH2+]C1CC(C(=O)[O-])(C2=CC=CC(Br)=C2)C1)C1=CC=C(F)C=C1	REAL300018471855	0	43	0.0	-56.18	364.04	11.62	-44.56
C[C@H]([NH2+]CC1=CC(Br)=CC(C(=O)[O-])=C1)C1=CC=C(F)C=C1	REAL300018471856	0	36	0.0	-72.94	323.05	10.12	-62.82
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH2+]CCCC2=CSC=C2)O1	REAL300018471857	0	43	0.0	-66.82	370.42	11.82	-55.00
O=C([O-])C1=CC=C(COC2=CC=CC=C2C[NH2+]CCCC2=CSC=C2)C=C1	REAL300018471858	0	50	0.0	-72.66	424.18	12.67	-59.99
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CCCC3=CSC=C3)O2)C=C1	REAL300018471859	0	43	0.0	-84.55	374.19	11.16	-73.39
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CCCC3=CSC=C3)O2)C=C1	REAL300018471860	0	43	0.0	-84.55	374.19	11.16	-73.39
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[NH2+]CCCC1=CSC=C1	REAL300018471861	0	43	0.0	-56.66	369.05	10.54	-46.12
CC1=CC(C[NH2+]CCCC2=CSC=C2)=CC(C)=C1OCC(=O)[O-]	REAL300018471862	0	46	0.0	-84.41	389.41	11.13	-73.28
O=C([O-])CCC[NH+]1CCC([NH2+]CCCC2=CSC=C2)CC1	REAL300018471863	0	48	1.0	-115.83	371.50	10.06	-105.77
O=C([O-])CCCN1CCC([NH2+]CCCC2=CSC=C2)CC1	REAL300018471863	1	47	0.0	-71.22	368.41	7.70	-63.52
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+]CCCC1=CSC=C1	REAL300018471864	0	45	0.0	-74.71	378.61	9.04	-65.67
O=C([O-])COC1=CC=C(C[NH2+]CCCC2=CSC=C2)C=C1	REAL300018471865	0	40	0.0	-80.46	345.32	9.59	-70.87
O=C([O-])COC1=CC=C(C[NH2+]CCCC2=CSC=C2)C=C1	REAL300018471866	0	40	0.0	-80.46	345.32	9.59	-70.87
CC(OC1=CC=C(C[NH2+]CCCC2=CSC=C2)C=C1)C(=O)[O-]	REAL300018471867	0	43	0.0	-81.52	363.19	10.18	-71.34
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CCCC2=CSC=C2)C=C1	REAL300018471868	0	43	0.0	-79.68	372.84	9.31	-70.37
O=C([O-])C(F)(F)C1CCCC([NH2+]CCCC2=CSC=C2)C1	REAL300018471869	0	42	0.0	-68.35	343.21	9.48	-58.87
O=C([O-])C(F)(F)C1CCC([NH2+]CCCC2=CSC=C2)C1	REAL300018471870	0	39	0.0	-67.23	325.08	8.99	-58.24
O=C([O-])C1=CC=C(C[NH2+]CCCC2=CSC=C2)C=C1Cl	REAL300018471871	0	36	0.0	-82.16	326.77	9.70	-72.46
O=C([O-])C1=CC=C(C[NH2+]CCCC2=CSC=C2)C(C(F)(F)F)=C1	REAL300018471872	0	39	0.0	-78.33	342.68	10.35	-67.98
CC1=CC(Br)=C(OCC(=O)[O-])C(C[NH2+]CCCC2=CSC=C2)=C1	REAL300018471873	0	43	0.0	-58.55	387.22	10.95	-47.60
O=C([O-])C1=CC=C(C[NH2+]CCCC2=CSC=C2)C=C1Br	REAL300018471874	0	36	0.0	-80.81	330.51	9.79	-71.02
O=C([O-])CCCC1CCCC([NH2+]CCCC2=CSC=C2)C1	REAL300018471875	0	48	0.0	-70.68	367.92	11.06	-59.62
O=C([O-])CN1C=C(C[NH2+]CCCC2=CSC=C2)C(C2=CC=CC=C2)=N1	REAL300018471876	0	46	0.0	-72.76	393.54	10.88	-61.88
O=C([O-])C1(C2=CC=CC=C2)CC([NH2+]CCCC2=CSC=C2)C1	REAL300018471877	0	43	0.0	-56.80	350.95	10.70	-46.10
O=C([O-])C1=CC2=C(SC(C[NH2+]CCCC3=CSC=C3)=C2)S1	REAL300018471878	0	36	0.0	-83.60	342.50	10.00	-73.60
O=C([O-])C1=C2N=CC(C[NH2+]CCCC3=CSC=C3)=CN2N=C1	REAL300018471879	0	38	0.0	-101.06	337.06	8.26	-92.80
CC(OC1=CC=C(Cl)C=C1C[NH2+]CCCC1=CSC=C1)C(=O)[O-]	REAL300018471880	0	43	0.0	-53.64	378.38	10.72	-42.92
O=C([O-])C1=CC(F)=C(C[NH2+]CCCC2=CSC=C2)C(F)=C1	REAL300018471881	0	36	0.0	-66.87	324.82	9.35	-57.52
O=C([O-])C1=CN2C(C[NH2+]CCCC3=CSC=C3)=CN=C2C=C1	REAL300018471882	0	39	0.0	-65.89	341.11	9.73	-56.16
O=C([O-])C1=CN2C(C[NH2+]CCCC3=CSC=C3)=CN=C2C(Br)=C1	REAL300018471883	0	39	0.0	-67.29	362.41	10.29	-57.00
O=C([O-])C1=CN=C2C(C[NH2+]CCCC3=CSC=C3)=CC=CN12	REAL300018471884	0	39	0.0	-82.78	339.94	9.02	-73.76
O=C([O-])C1=CC=CC(C[NH2+]CCCC2=CSC=C2)=C1Br	REAL300018471885	0	36	0.0	-68.62	325.42	9.73	-58.89
O=C([O-])[C@H]1C[C@H](N2C=CC(C[NH2+]CCCC3=CSC=C3)=N2)C1	REAL300018471886	0	43	0.0	-70.70	360.84	8.90	-61.80
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH2+]CCCC2=CSC=C2)C1	REAL300018471887	0	43	0.0	-82.71	361.39	9.22	-73.49
O=C([O-])C1=CC(C[NH2+]CCCC2=CSC=C2)=CC(C(F)(F)F)=C1	REAL300018471888	0	39	0.0	-73.55	352.96	10.28	-63.27
O=C([O-])C1=CC(Br)=CN2C(C[NH2+]CCCC3=CSC=C3)=CN=C12	REAL300018471889	0	39	0.0	-90.65	362.49	10.50	-80.15
O=C([O-])C1(C2=CC=CC(Br)=C2)CC([NH2+]CCCC2=CSC=C2)C1	REAL300018471890	0	43	0.0	-42.66	371.90	11.66	-31.00
O=C([O-])C1=CC(Br)=CC(C[NH2+]CCCC2=CSC=C2)=C1	REAL300018471891	0	36	0.0	-72.25	335.55	9.91	-62.34
CN(CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1)CC1=CN=CN1C	REAL300018471892	0	42	-1.0	-59.74	349.10	9.93	-49.81
CN(CC1=CN=CN1C)CC1=CC=CC=C1OCC1=CC=C(C(=O)[O-])C=C1	REAL300018471893	0	49	-1.0	-51.71	391.22	10.90	-40.81
CN(CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1)CC1=CN=CN1C	REAL300018471894	0	42	-1.0	-55.29	352.89	9.29	-46.00
CN(CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1)CC1=CN=CN1C	REAL300018471895	0	42	-1.0	-55.29	352.89	9.29	-46.00
CN(CC1=CN(C2=CC=CC=C2)N=C1C(=O)[O-])CC1=CN=CN1C	REAL300018471896	0	42	-1.0	-57.52	350.99	8.62	-48.90
CC1=CC(CN(C)CC2=CN=CN2C)=CC(C)=C1OCC(=O)[O-]	REAL300018471897	0	45	-1.0	-54.56	360.85	9.14	-45.42
CC1=CC(C[N@@H+](C)CC2=CN=CN2C)=CC(C)=C1OCC(=O)[O-]	REAL300018471897	1	46	0.0	-84.35	368.61	11.49	-72.86
CC1=CC(C[N@H+](C)CC2=CN=CN2C)=CC(C)=C1OCC(=O)[O-]	REAL300018471897	1	46	0.0	-85.24	360.28	11.39	-73.85
CC1=NN(CCC(=O)[O-])C(C)=C1CN(C)CC1=CN=CN1C	REAL300018471898	0	44	-1.0	-49.79	351.62	6.86	-42.93
CC(OC1=CC=C(CN(C)CC2=CN=CN2C)C=C1)C(=O)[O-]	REAL300018471899	0	42	-1.0	-52.26	340.33	8.21	-44.05
CC(OC1=CC=C(C[N@H+](C)CC2=CN=CN2C)C=C1)C(=O)[O-]	REAL300018471899	1	43	0.0	-82.11	336.42	10.52	-71.59
CC(OC1=CC=C(C[N@@H+](C)CC2=CN=CN2C)C=C1)C(=O)[O-]	REAL300018471899	1	43	0.0	-81.13	342.39	10.53	-70.60
COC1=C2OC(C(=O)[O-])=CC2=C(CN(C)CC2=CN=CN2C)C=C1	REAL300018471900	0	42	-1.0	-56.80	352.12	7.39	-49.41
COC1=C2OC(C(=O)[O-])=CC2=C(C[N@H+](C)CC2=CN=CN2C)C=C1	REAL300018471900	1	43	0.0	-77.54	338.98	9.35	-68.19
COC1=C2OC(C(=O)[O-])=CC2=C(C[N@@H+](C)CC2=CN=CN2C)C=C1	REAL300018471900	1	43	0.0	-77.15	353.65	9.72	-67.43
CN(CC1=CN=CN1C)CC1=CC=C(C(=O)[O-])C=C1C(F)(F)F	REAL300018471901	0	38	-1.0	-53.22	316.66	9.46	-43.76
CN1C=NC=C1C[N@H+](C)CC1=CC=C(C(=O)[O-])C=C1C(F)(F)F	REAL300018471901	1	39	0.0	-70.97	321.63	10.60	-60.37
CN1C=NC=C1C[N@@H+](C)CC1=CC=C(C(=O)[O-])C=C1C(F)(F)F	REAL300018471901	1	39	0.0	-74.78	315.00	10.45	-64.33
CC1=CC(Br)=C(OCC(=O)[O-])C(CN(C)CC2=CN=CN2C)=C1	REAL300018471902	0	42	-1.0	-48.81	353.34	9.02	-39.79
CN(CC1=CN=CN1C)CC1=CC=C(C(=O)[O-])C(Br)=C1	REAL300018471903	0	35	-1.0	-52.12	307.64	7.82	-44.30
CN1C=NC=C1C[N@H+](C)CC1=CC=C(C(=O)[O-])C(Br)=C1	REAL300018471903	1	36	0.0	-80.38	310.24	10.18	-70.20
CN1C=NC=C1C[N@@H+](C)CC1=CC=C(C(=O)[O-])C(Br)=C1	REAL300018471903	1	36	0.0	-81.05	303.70	10.15	-70.90
CN(CC1=CN(CC(=O)[O-])N=C1C1=CC=CC=C1)CC1=CN=CN1C	REAL300018471904	0	45	-1.0	-58.26	364.52	10.06	-48.20
CN1C=NC=C1C[N@H+](C)CC1=CN(CC(=O)[O-])N=C1C1=CC=CC=C1	REAL300018471904	1	46	0.0	-74.08	370.38	11.19	-62.89
CN1C=NC=C1C[N@@H+](C)CC1=CN(CC(=O)[O-])N=C1C1=CC=CC=C1	REAL300018471904	1	46	0.0	-74.09	367.89	11.22	-62.87
CN(CC1=CC2=C(S1)SC(C(=O)[O-])=C2)CC1=CN=CN1C	REAL300018471905	0	35	-1.0	-52.55	319.63	8.03	-44.52
CN1C=NC=C1C[N@H+](C)CC1=CC2=C(S1)SC(C(=O)[O-])=C2	REAL300018471905	1	36	0.0	-83.27	322.28	10.41	-72.86
CN1C=NC=C1C[N@@H+](C)CC1=CC2=C(S1)SC(C(=O)[O-])=C2	REAL300018471905	1	36	0.0	-83.73	316.20	10.38	-73.35
CN(CC1=CN=CN1C)CC1=CN2N=CC(C(=O)[O-])=C2N=C1	REAL300018471906	0	37	-1.0	-67.66	309.29	6.25	-61.41
CC(OC1=CC=C(Cl)C=C1CN(C)CC1=CN=CN1C)C(=O)[O-]	REAL300018471907	0	42	-1.0	-43.72	358.15	8.79	-34.93
CN(CC1=CN=CN1C)CC1=CN=C2C(Br)=CC(C(=O)[O-])=CN12	REAL300018471908	0	38	-1.0	-48.63	335.56	8.16	-40.47
CN(CC1=CN=CN1C)CC1=CC=CC(C(=O)[O-])=C1Br	REAL300018471909	0	35	-1.0	-58.43	300.78	7.98	-50.45
CN(CC1=CN=CN1C)CC1=NN([C@H]2C[C@H](C(=O)[O-])C2)C=C1	REAL300018471910	0	42	-1.0	-51.87	333.56	6.91	-44.96
CN(CC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1)CC1=CN=CN1C	REAL300018471911	0	42	-1.0	-57.12	334.69	7.22	-49.90
CN(CC1=CN=CN1C)CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018471912	0	38	-1.0	-49.10	330.45	8.33	-40.77
CN1C=NC=C1C[N@H+](C)CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018471912	1	39	0.0	-73.65	332.72	10.67	-62.98
CN1C=NC=C1C[N@@H+](C)CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018471912	1	39	0.0	-75.53	326.17	10.64	-64.89
CN(CC1=CN=CN1C)CC1=CN=C2C(C(=O)[O-])=CC(Br)=CN12	REAL300018471913	0	38	-1.0	-60.56	335.66	8.37	-52.19
CN(CC1=CN=CN1C)CC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300018471914	0	35	-1.0	-50.49	306.99	7.91	-42.58
CN1C=NC=C1C[N@H+](C)CC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300018471914	1	36	0.0	-72.62	315.30	10.30	-62.32
CN1C=NC=C1C[N@@H+](C)CC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300018471914	1	36	0.0	-70.94	308.77	10.26	-60.68
O=C([O-])C1=CC=C(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)C=C1	REAL300018471915	0	48	0.0	-83.35	386.36	11.70	-71.65
CC1=C(C(=O)[O-])C=C(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)O1	REAL300018471916	0	48	0.0	-73.88	387.45	10.67	-63.21
O=C([O-])C1=C(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)C=CO1	REAL300018471917	0	45	0.0	-51.64	364.12	9.96	-41.68
O=C([O-])CN1CCC([NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)CC1	REAL300018471918	0	53	0.0	-68.57	398.81	8.93	-59.64
O=C([O-])C1=COC(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)=C1	REAL300018471919	0	45	0.0	-74.12	369.46	9.94	-64.18
O=C([O-])C1CCC([NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)CC1	REAL300018471920	0	51	0.0	-68.60	385.58	11.07	-57.53
O=C([O-])CN1C=C(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)N=N1	REAL300018471921	0	47	0.0	-73.16	383.13	8.52	-64.64
O=C([O-])CN1C=C(CNCC(CC2=CC=CC=C2)C2=CC=CC=N2)N=N1	REAL300018471921	1	46	-1.0	-53.28	384.17	7.34	-45.94
O=C([O-])C1=CC=C(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)O1	REAL300018471922	0	45	0.0	-72.57	369.20	10.19	-62.38
O=C([O-])C1=CC=C(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)O1	REAL300018471923	0	45	0.0	-72.57	369.20	10.19	-62.38
CC(C)(CC[NH2+]CC(CC1=CC=CC=C1)C1=CC=CC=N1)C(=O)[O-]	REAL300018471924	0	50	0.0	-65.77	381.92	10.47	-55.30
O=C([O-])C1CCC([NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)CC1	REAL300018471925	0	51	0.0	-68.60	385.58	11.07	-57.53
O=C([O-])C1=CC=CC(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)=C1	REAL300018471926	0	48	0.0	-77.51	386.39	11.69	-65.82
O=C([O-])C1=NNC(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)=C1	REAL300018471927	0	45	0.0	-83.32	367.80	8.13	-75.19
O=C([O-])CCC[NH+]1CCC([NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)CC1	REAL300018471928	0	60	1.0	-115.36	443.64	12.44	-102.92
O=C([O-])CCCN1CCC([NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)CC1	REAL300018471928	1	59	0.0	-71.46	441.64	10.25	-61.21
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+]CC(CC1=CC=CC=C1)C1=CC=CC=N1	REAL300018471929	0	57	0.0	-74.95	449.66	11.39	-63.56
O=C([O-])COC1=CC=C(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)C=C1	REAL300018471930	0	52	0.0	-80.90	417.42	11.97	-68.93
O=C([O-])COC1=CC=C(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)C=C1	REAL300018471931	0	52	0.0	-80.90	417.42	11.97	-68.93
O=C([O-])C1=CC(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)=CS1	REAL300018471932	0	45	0.0	-75.36	376.90	10.75	-64.61
O=C([O-])CC1CCC([NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)CC1	REAL300018471933	0	54	0.0	-67.49	402.65	11.69	-55.80
O=C([O-])C1=NOC(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)=C1	REAL300018471934	0	44	0.0	-80.54	363.61	9.24	-71.30
O=C([O-])C1=CC=CC(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)=N1	REAL300018471935	0	47	0.0	-71.33	382.23	9.87	-61.46
O=C([O-])C1=NOC(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)=C1	REAL300018471936	0	44	0.0	-80.54	363.61	9.24	-71.30
CC([NH2+]CC(CC1=CC=CC=C1)C1=CC=CC=N1)C1CC1C(=O)[O-]	REAL300018471937	0	48	0.0	-64.24	370.37	10.63	-53.61
O=C([O-])CC1CC([NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)C1	REAL300018471938	0	48	0.0	-60.58	373.25	10.65	-49.93
CC(OC1=CC=C(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)C=C1)C(=O)[O-]	REAL300018471939	0	55	0.0	-81.66	435.29	12.57	-69.09
CC1CC([NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)CCC1C(=O)[O-]	REAL300018471940	0	54	0.0	-70.25	395.69	11.32	-58.93
O=C([O-])C=CC1=CC=C(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)O1	REAL300018471941	0	49	0.0	-82.45	403.70	9.78	-72.67
O=C([O-])C(F)(F)C1CCCC([NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)C1	REAL300018471942	0	54	0.0	-67.34	415.31	11.86	-55.48
O=C([O-])C(F)(F)C1CCC([NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)C1	REAL300018471943	0	51	0.0	-65.89	399.18	11.38	-54.51
CC1=C(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)C=C(C(=O)[O-])O1	REAL300018471944	0	48	0.0	-78.42	388.16	10.85	-67.57
CC1=C(C(=O)[O-])OC(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)=C1	REAL300018471945	0	48	0.0	-72.78	387.17	10.78	-62.00
O=C([O-])C1=CC=C(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)C=C1Cl	REAL300018471946	0	48	0.0	-82.41	398.94	12.08	-70.33
CC(CC(C)(C)CC(=O)[O-])[NH2+]CC(CC1=CC=CC=C1)C1=CC=CC=N1	REAL300018471947	0	56	0.0	-61.74	404.63	12.00	-49.74
CC1C(CC(=O)[O-])CCC1[NH2+]CC(CC1=CC=CC=C1)C1=CC=CC=N1	REAL300018471948	0	54	0.0	-68.53	397.01	11.94	-56.59
CC1(C(=O)[O-])CC([NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)C1	REAL300018471949	0	48	0.0	-63.34	373.24	10.44	-52.90
CN1C=C(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)C(C(=O)[O-])=N1	REAL300018471950	0	48	0.0	-60.71	386.34	9.52	-51.19
CCC1=C(C(=O)[O-])C=C(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)O1	REAL300018471951	0	51	0.0	-74.28	408.93	11.45	-62.83
O=C([O-])CCCC1CCCC([NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)C1	REAL300018471952	0	60	0.0	-72.73	446.47	13.23	-59.50
CC(CCCC(C)(C)C(=O)[O-])[NH2+]CC(CC1=CC=CC=C1)C1=CC=CC=N1	REAL300018471953	0	59	0.0	-72.09	438.29	12.62	-59.47
O=C([O-])C1=CC=C(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)N=C1	REAL300018471954	0	47	0.0	-73.66	381.53	9.86	-63.80
O=C([O-])C1(C2=CC=CC=C2)CC([NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)C1	REAL300018471955	0	55	0.0	-62.71	425.68	13.13	-49.58
CN1N=C(C(=O)[O-])C=C1C[NH2+]CC(CC1=CC=CC=C1)C1=CC=CC=N1	REAL300018471956	0	48	0.0	-85.09	388.22	9.35	-75.74
O=C([O-])CCC1=CC=C(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)O1	REAL300018471957	0	51	0.0	-72.20	411.19	11.58	-60.62
O=C([O-])C1=CC(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)=CC=C1F	REAL300018471958	0	48	0.0	-79.30	390.91	11.72	-67.58
O=C([O-])CCC1CC([NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)C1	REAL300018471959	0	51	0.0	-66.92	396.18	11.50	-55.42
O=C([O-])C1=C2N=CC(C[NH2+]CC(CC3=CC=CC=C3)C3=CC=CC=N3)=CN2N=C1	REAL300018471960	0	50	0.0	-101.57	409.19	10.64	-90.93
O=C([O-])C1=CC=C(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)C=N1	REAL300018471961	0	47	0.0	-85.85	382.10	9.90	-75.95
O=C([O-])C1=CC(F)=C(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)C(F)=C1	REAL300018471962	0	48	0.0	-67.44	396.99	11.74	-55.70
O=C([O-])C1=CN2C(C[NH2+]CC(CC3=CC=CC=C3)C3=CC=CC=N3)=CN=C2C=C1	REAL300018471963	0	51	0.0	-64.85	413.24	12.11	-52.74
CC1=CC(C(=O)[O-])=NC=C1C[NH2+]CC(CC1=CC=CC=C1)C1=CC=CC=N1	REAL300018471964	0	50	0.0	-85.59	397.32	10.52	-75.07
O=C([O-])[C@@H]1CC[C@H](C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)C1	REAL300018471965	0	51	0.0	-69.81	389.50	11.37	-58.44
O=C([O-])C1=CN=C2C(C[NH2+]CC(CC3=CC=CC=C3)C3=CC=CC=N3)=CC=CN12	REAL300018471966	0	51	0.0	-80.82	412.07	11.40	-69.42
O=C([O-])[C@H]1C[C@H](N2C=CC(C[NH2+]CC(CC3=CC=CC=C3)C3=CC=CC=N3)=N2)C1	REAL300018471967	0	55	0.0	-73.14	432.94	11.28	-61.86
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)C1	REAL300018471968	0	55	0.0	-83.13	433.49	11.60	-71.53
O=C([O-])C1=CC=C(O)C(C[NH2+]CC(CC2=CC=CC=C2)C2=CC=CC=N2)=C1	REAL300018471969	0	49	0.0	-72.86	393.97	9.09	-63.77
COC(C[NH2+]CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1)C1CCCOC1	REAL300018471970	0	51	0.0	-67.48	396.72	9.30	-58.18
COC(C[NH2+]C1CCN(CC(=O)[O-])CC1)C1CCCOC1	REAL300018471971	0	49	0.0	-67.68	355.23	3.72	-63.96
COC(C[NH2+]CC1=CC=CC=C1OCC1=CC=C(C(=O)[O-])C=C1)C1CCCOC1	REAL300018471972	0	58	0.0	-70.87	450.42	10.15	-60.72
COC(C[NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1)C1CCCOC1	REAL300018471973	0	51	0.0	-84.29	400.50	8.64	-75.65
COC(C[NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1)C1CCCOC1	REAL300018471974	0	51	0.0	-84.29	400.50	8.64	-75.65
COC(C[NH2+]CC1=CN(C2=CC=CC=C2)N=C1C(=O)[O-])C1CCCOC1	REAL300018471975	0	51	0.0	-58.01	395.35	8.02	-49.99
COC(C[NH2+]CC1=CC(C)=C(OCC(=O)[O-])C(C)=C1)C1CCCOC1	REAL300018471976	0	54	0.0	-84.14	415.74	8.19	-75.95
COC(C[NH2+]C1CC[NH+](CCCC(=O)[O-])CC1)C1CCCOC1	REAL300018471977	0	56	1.0	-116.84	398.06	7.52	-109.32
COC(C[NH2+]C1CCN(CCCC(=O)[O-])CC1)C1CCCOC1	REAL300018471977	1	55	0.0	-72.26	399.47	5.01	-67.25
COC(C[NH2+]CC1=C(C)N(CCC(=O)[O-])N=C1C)C1CCCOC1	REAL300018471978	0	53	0.0	-72.73	403.90	6.49	-66.24
COC(C[NH2+]CC1=CC=C(OCC(=O)[O-])C=C1)C1CCCOC1	REAL300018471979	0	48	0.0	-78.77	375.66	6.91	-71.86
COC(C[NH2+]CC1=CC=C(OCC(=O)[O-])C=C1)C1CCCOC1	REAL300018471980	0	48	0.0	-78.77	375.66	6.91	-71.86
COC(C[NH2+]CC1=CC=C(OC(C)C(=O)[O-])C=C1)C1CCCOC1	REAL300018471981	0	51	0.0	-79.85	391.27	7.39	-72.46
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CC(OC)C2CCCOC2)C=C1	REAL300018471982	0	51	0.0	-76.00	399.15	6.79	-69.21
COC(C[NH2+]CC1=CC=C(C=CC(=O)[O-])O1)C1CCCOC1	REAL300018471983	0	45	0.0	-83.24	357.87	4.87	-78.37
COC(C[NH2+]C1CCCC(C(F)(F)C(=O)[O-])C1)C1CCCOC1	REAL300018471984	0	50	0.0	-67.10	369.76	6.54	-60.56
COC(C[NH2+]C1CCC(C(F)(F)C(=O)[O-])C1)C1CCCOC1	REAL300018471985	0	47	0.0	-64.05	351.52	6.35	-57.70
COC(C[NH2+]CC1=CC=C(C(=O)[O-])C(Cl)=C1)C1CCCOC1	REAL300018471986	0	44	0.0	-80.23	357.11	7.02	-73.21
COC(C[NH2+]C(C)CC(C)(C)CC(=O)[O-])C1CCCOC1	REAL300018471987	0	52	0.0	-56.73	357.61	6.55	-50.18
COC(C[NH2+]CC1=CC=C(C(=O)[O-])C=C1C(F)(F)F)C1CCCOC1	REAL300018471988	0	47	0.0	-76.47	369.64	7.86	-68.61
COC(C[NH2+]CC1=CC=C(C(=O)[O-])C(Br)=C1)C1CCCOC1	REAL300018471989	0	44	0.0	-78.85	360.85	7.12	-71.73
CCC1=C(C(=O)[O-])C=C(C[NH2+]CC(OC)C2CCCOC2)O1	REAL300018471990	0	47	0.0	-69.84	363.10	6.53	-63.31
COC(C[NH2+]C1CCCC(CCCC(=O)[O-])C1)C1CCCOC1	REAL300018471991	0	56	0.0	-68.76	394.28	8.13	-60.63
COC(C[NH2+]C(C)CCCC(C)(C)C(=O)[O-])C1CCCOC1	REAL300018471992	0	55	0.0	-71.81	397.81	7.56	-64.25
COC(C[NH2+]CC1=CN(CC(=O)[O-])N=C1C1=CC=CC=C1)C1CCCOC1	REAL300018471993	0	54	0.0	-69.63	419.83	8.34	-61.29
COC(C[NH2+]C1CC(C(=O)[O-])(C2=CC=CC=C2)C1)C1CCCOC1	REAL300018471994	0	51	0.0	-62.21	384.61	8.06	-54.15
COC(C[NH2+]CC1=CC=C(CCC(=O)[O-])O1)C1CCCOC1	REAL300018471995	0	47	0.0	-72.26	365.37	6.67	-65.59
COC(C[NH2+]CC1=CC=C(F)C(C(=O)[O-])=C1)C1CCCOC1	REAL300018471996	0	44	0.0	-76.82	349.15	6.66	-70.16
COC(C[NH2+]CC1=CC2=C(S1)SC(C(=O)[O-])=C2)C1CCCOC1	REAL300018471997	0	44	0.0	-82.02	368.81	7.48	-74.54
COC(C[NH2+]CC1=CN2N=CC(C(=O)[O-])=C2N=C1)C1CCCOC1	REAL300018471998	0	46	0.0	-99.25	363.37	5.74	-93.51
COC(C[NH2+]CC1=CC(Cl)=CC=C1OC(C)C(=O)[O-])C1CCCOC1	REAL300018471999	0	51	0.0	-57.19	407.84	7.98	-49.21
COC(C[NH2+]CC1=C(F)C=C(C(=O)[O-])C=C1F)C1CCCOC1	REAL300018472000	0	44	0.0	-64.96	355.89	6.67	-58.29
COC(CNCC1=C(F)C=C(C(=O)[O-])C=C1F)C1CCCOC1	REAL300018472000	1	43	-1.0	-42.26	350.35	5.78	-36.48
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)C=C1F	REAL300018479431	0	40	0.0	-39.25	335.08	9.70	-29.55
CC(C)=CCCC(C)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C21	REAL300018479433	0	46	0.0	-36.55	351.93	9.94	-26.61
CC1(C)CC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CC(C)(C)C1	REAL300018479434	0	52	0.0	-37.28	376.62	10.20	-27.08
O=C([O-])C([NH2+]C1CCC2=CC(Br)=CC=C2C1)C1=CNC2=CC=CC=C12	REAL300018479435	0	44	0.0	-40.46	365.54	11.07	-29.39
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479436	0	50	0.0	-41.43	395.21	11.07	-30.36
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)C(Cl)=C1OC	REAL300018479437	0	45	0.0	-33.09	381.13	8.70	-24.39
COC1=CC=C(CNC(C(=O)[O-])C2=CNC3=CC=CC=C32)C(Cl)=C1OC	REAL300018479437	1	44	-1.0	-58.68	382.91	7.61	-51.07
O=C([O-])C(NCC1=CC=C(C2=CC=CS2)C=C1)C1=CNC2=CC=CC=C21	REAL300018479438	0	43	-1.0	-53.34	375.43	10.51	-42.83
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CS2)C=C1)C1=CNC2=CC=CC=C21	REAL300018479438	1	44	0.0	-36.91	375.73	11.61	-25.30
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2S1)C1=CNC2=CC=CC=C21	REAL300018479439	0	40	0.0	-34.37	344.31	10.51	-23.86
O=C([O-])C(NCC1=CC2=CC=CC=C2S1)C1=CNC2=CC=CC=C12	REAL300018479439	1	39	-1.0	-58.10	345.69	9.35	-48.75
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1	REAL300018479440	0	47	0.0	-36.48	376.21	9.82	-26.66
CCCCCCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1	REAL300018479441	0	59	0.0	-37.04	465.77	13.13	-23.91
CC(C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12)CC1=CC=C(C(C)(C)C)C=C1	REAL300018479442	0	58	0.0	-37.84	441.32	13.35	-24.49
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)=CC=C1F	REAL300018479443	0	40	0.0	-37.67	335.08	9.69	-27.98
O=C([O-])C([NH2+]CC1=C2NC=CC2=CC=C1)C1=CNC2=CC=CC=C21	REAL300018479444	0	41	0.0	-34.77	339.61	9.01	-25.76
O=C([O-])C(NCC1=CSC([N+](=O)[O-])=C1)C1=CNC2=CC=CC=C12	REAL300018479445	0	35	-1.0	-56.94	327.69	7.69	-49.25
CC1CC(C)CC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C1	REAL300018479446	0	46	0.0	-37.82	348.81	9.56	-28.26
CC(C)CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1	REAL300018479447	0	49	0.0	-35.14	388.08	11.65	-23.49
CC1=CC=C(C2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)=C2)C=C1	REAL300018479448	0	50	0.0	-37.72	403.98	13.07	-24.65
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=CC(C)=C1	REAL300018479449	0	43	0.0	-35.24	351.18	10.31	-24.93
COC1=CC=C(Br)C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)=C1	REAL300018479450	0	41	0.0	-33.29	350.29	8.79	-24.50
COC1=CC=C(Br)C(CNC(C(=O)[O-])C2=CNC3=CC=CC=C32)=C1	REAL300018479450	1	40	-1.0	-58.85	352.92	7.71	-51.14
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1[N+](=O)[O-]	REAL300018479451	0	43	0.0	-43.21	363.89	9.72	-33.49
O=C([O-])C([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1=CNC2=CC=CC=C12	REAL300018479452	0	37	0.0	-36.38	340.51	9.97	-26.41
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=C1	REAL300018479453	0	50	0.0	-36.11	404.44	13.07	-23.04
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)F)=C1)C1=CNC2=CC=CC=C12	REAL300018479454	0	41	0.0	-37.55	346.30	8.54	-29.01
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1OCC	REAL300018479455	0	51	0.0	-38.13	409.50	9.99	-28.14
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CC1	REAL300018479456	0	49	0.0	-34.26	355.81	10.31	-23.95
O=C([O-])C([NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1)C1=CNC2=CC=CC=C21	REAL300018479457	0	40	0.0	-37.79	358.94	10.37	-27.42
O=C([O-])C([NH2+]CC1=CC=C(F)C=C1Br)C1=CNC2=CC=CC=C21	REAL300018479458	0	37	0.0	-35.86	325.76	9.48	-26.38
O=C([O-])C(NCC1=CC=C(F)C=C1Br)C1=CNC2=CC=CC=C21	REAL300018479458	1	36	-1.0	-49.89	330.46	8.48	-41.41
O=C([O-])C([NH2+]CC1=CC=C2OC(F)(F)OC2=C1)C1=CNC2=CC=CC=C12	REAL300018479459	0	40	0.0	-43.22	347.97	8.09	-35.13
O=C([O-])C([NH2+]CC1=CC=NC2=CC=CC=C12)C1=CNC2=CC=CC=C21	REAL300018479460	0	42	0.0	-36.97	344.80	9.24	-27.73
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)(F)F)=C1)C1=CNC2=CC=CC=C12	REAL300018479461	0	41	0.0	-35.77	353.04	8.75	-27.02
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1	REAL300018479462	0	43	0.0	-44.98	368.94	6.53	-38.45
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1	REAL300018479463	0	51	0.0	-38.68	416.58	12.05	-26.63
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479464	0	50	0.0	-38.98	394.71	10.31	-28.67
O=C([O-])C([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=CNC2=CC=CC=C12	REAL300018479465	0	44	0.0	-40.69	369.14	11.28	-29.41
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1)C1=CNC2=CC=CC=C12	REAL300018479466	0	47	0.0	-37.17	397.37	12.86	-24.31
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1)C1=CNC2=CC=CC=C12	REAL300018479467	0	47	0.0	-37.06	397.38	12.85	-24.21
CC(C)CCCC(C)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479468	0	48	0.0	-34.42	363.91	10.02	-24.40
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)S1	REAL300018479469	0	40	0.0	-33.28	340.51	9.66	-23.62
CCC1=CC=C(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)S1	REAL300018479469	1	39	-1.0	-54.79	341.23	8.57	-46.22
CN1C2=CC=CC=C2N=C1CNC(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479470	0	42	-1.0	-52.67	354.65	8.20	-44.47
O=C([O-])C([NH2+]CC1=CC=C2OCCC2=C1)C1=CNC2=CC=CC=C21	REAL300018479471	0	42	0.0	-38.30	344.25	8.84	-29.46
O=C([O-])C([NH2+]CC1=CSC(Br)=C1)C1=CNC2=CC=CC=C12	REAL300018479472	0	34	0.0	-34.84	318.70	8.64	-26.20
O=C([O-])C([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1=CNC2=CC=CC=C21	REAL300018479473	0	48	0.0	-37.37	382.16	8.91	-28.46
CS(=O)(=O)NC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=C1	REAL300018479474	0	45	0.0	-44.71	381.95	5.70	-39.01
O=C([O-])C([NH2+]CC1=C2C=CNC2=CC=C1)C1=CNC2=CC=CC=C21	REAL300018479475	0	41	0.0	-35.62	337.02	8.96	-26.66
O=C([O-])C([NH2+]CC1=CC=C2C=CNC2=C1)C1=CNC2=CC=CC=C21	REAL300018479476	0	41	0.0	-38.26	339.73	9.01	-29.25
CC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479477	0	40	0.0	-40.61	333.66	9.39	-31.22
O=C([O-])C([NH2+]CC1=CC=CC2=C1OC(F)(F)O2)C1=CNC2=CC=CC=C12	REAL300018479478	0	40	0.0	-44.47	347.81	8.10	-36.37
CC1(C)CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)=CC=C2O1	REAL300018479479	0	51	0.0	-36.01	397.64	10.78	-25.23
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479480	0	52	0.0	-37.20	382.96	11.76	-25.44
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1=CNC2=CC=CC=C21	REAL300018479481	0	46	0.0	-38.38	377.59	10.63	-27.75
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1=CNC2=CC=CC=C21	REAL300018479482	0	46	0.0	-39.25	377.78	10.64	-28.61
C[NH+]1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)C=C2)CC1	REAL300018479483	0	55	1.0	-75.39	419.04	10.06	-65.33
CN1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)C=C2)CC1	REAL300018479483	1	54	0.0	-36.54	416.14	7.68	-28.86
O=C([O-])C([NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1)C1=CNC2=CC=CC=C21	REAL300018479484	0	46	0.0	-39.54	387.77	7.41	-32.13
O=C([O-])C([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1=CNC2=CC=CC=C21	REAL300018479485	0	47	0.0	-41.96	368.16	6.81	-35.15
O=C([O-])C([NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1)C1=CNC2=CC=CC=C12	REAL300018479486	0	52	0.0	-37.92	415.30	9.92	-28.00
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=C2Cl)CC1)C1=CNC2=CC=CC=C12	REAL300018479487	0	52	0.0	-37.00	415.12	10.00	-27.00
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=N2)CC1)C1=CNC2=CC=CC=C21	REAL300018479488	0	51	0.0	-38.10	393.63	7.81	-30.29
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CNC2=CC=CC=C12	REAL300018479489	0	44	0.0	-39.05	373.61	10.27	-28.78
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=CNC2=CC=CC=C12	REAL300018479490	0	44	0.0	-38.58	383.93	10.72	-27.86
CC(C)(C)N1C=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=N1	REAL300018479491	0	46	0.0	-35.87	369.81	8.78	-27.09
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)C1=CNC2=CC=CC=C12	REAL300018479492	0	44	0.0	-40.53	377.86	9.67	-30.86
O=C([O-])C([NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1)C1=CNC2=CC=CC=C21	REAL300018479493	0	57	1.0	-72.14	440.45	11.76	-60.38
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1)C1=CNC2=CC=CC=C12	REAL300018479494	0	44	0.0	-35.15	391.50	12.26	-22.89
O=C([O-])C(NCC1=CC=C(C2=CC=CC(Cl)=C2)S1)C1=CNC2=CC=CC=C12	REAL300018479494	1	43	-1.0	-54.83	392.81	11.13	-43.70
O=C([O-])C([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1=CNC2=CC=CC=C21	REAL300018479495	0	47	0.0	-39.58	375.93	8.85	-30.73
O=C([O-])C([NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1)C1=CNC2=CC=CC=C21	REAL300018479496	0	50	0.0	-41.94	414.40	10.53	-31.41
O=C([O-])C([NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1)C1=CNC2=CC=CC=C21	REAL300018479497	0	50	0.0	-37.17	410.48	10.51	-26.66
C[NH+](C)CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1	REAL300018479498	0	53	1.0	-73.72	416.48	10.68	-63.04
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=C1	REAL300018479499	0	48	0.0	-36.32	391.43	8.42	-27.90
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)C=C1Cl	REAL300018479500	0	41	0.0	-37.25	353.90	8.84	-28.41
O=C([O-])C(NCC1=CSC(C2=CC=CC=N2)=N1)C1=CNC2=CC=CC=C12	REAL300018479501	0	41	-1.0	-59.23	368.33	6.81	-52.42
COC1=NC=C(Br)C=C1C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C21	REAL300018479502	0	40	0.0	-33.08	355.43	6.37	-26.71
COC1=NC=C(Br)C=C1CNC(C(=O)[O-])C1=CNC2=CC=CC=C21	REAL300018479502	1	39	-1.0	-55.57	355.00	5.24	-50.33
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479503	0	40	0.0	-38.51	332.66	5.76	-32.75
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479503	1	39	-1.0	-57.24	334.24	4.59	-52.65
O=C([O-])C([NH2+]CC1=CC=C(Br)C=N1)C1=CNC2=CC=CC=C12	REAL300018479504	0	36	0.0	-32.80	323.22	7.74	-25.06
O=C([O-])C(NCC1=CC=C(Br)C=N1)C1=CNC2=CC=CC=C12	REAL300018479504	1	35	-1.0	-52.80	324.18	6.61	-46.19
O=C([O-])C(NCC1=CN=C(N2CCOCC2)S1)C1=CNC2=CC=CC=C12	REAL300018479505	0	45	-1.0	-56.23	381.57	5.15	-51.08
O=C([O-])C([NH2+]CC1=CN=C(N2CCOCC2)S1)C1=CNC2=CC=CC=C21	REAL300018479505	1	46	0.0	-37.82	382.05	6.30	-31.52
O=C([O-])C([NH2+]CC1=CC=CC2=NC=CC=C12)C1=CNC2=CC=CC=C21	REAL300018479506	0	42	0.0	-36.34	342.59	9.17	-27.17
O=C([O-])C([NH2+]CC1=CC=CC(OCC(F)(F)F)=C1)C1=CNC2=CC=CC=C12	REAL300018479507	0	44	0.0	-37.69	379.29	9.68	-28.01
CC1=NC=C(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)S1	REAL300018479508	0	35	-1.0	-55.35	314.34	5.84	-49.51
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)S1	REAL300018479508	1	36	0.0	-36.13	313.62	6.93	-29.20
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCO2)C1=CNC2=CC=CC=C21	REAL300018479509	0	43	0.0	-37.51	349.79	8.20	-29.31
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCCO2)C1=CNC2=CC=CC=C21	REAL300018479510	0	46	0.0	-38.04	369.86	8.99	-29.05
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)C1=CNC2=CC=CC=C12	REAL300018479511	0	44	0.0	-37.81	367.79	11.22	-26.59
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Br)=C2)C1)C1=CNC2=CC=CC=C12	REAL300018479512	0	44	0.0	-37.68	372.36	11.32	-26.36
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C1=CNC2=CC=CC=C12	REAL300018479513	0	44	0.0	-36.19	365.25	11.20	-24.99
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COC1=CC(Cl)=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)C=C1OC	REAL300018479595	0	45	0.0	-33.05	377.50	8.64	-24.41
COC1=CC(Cl)=C(CNC(C(=O)[O-])C2=CNC3=CC=CC=C32)C=C1OC	REAL300018479595	1	44	-1.0	-55.47	378.34	7.56	-47.91
COC1=C(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)SC=C1	REAL300018479596	0	37	-1.0	-59.71	328.40	6.23	-53.48
COC1=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)SC=C1	REAL300018479596	1	38	0.0	-33.59	328.47	7.39	-26.20
CC(C)COC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=C1	REAL300018479597	0	50	0.0	-34.94	401.32	10.71	-24.23
O=C([O-])C([NH2+]CC1=CC=C(F)C2=CC=CC=C12)C1=CNC2=CC=CC=C12	REAL300018479598	0	43	0.0	-36.87	351.36	11.09	-25.78
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1CN1C=CC=N1	REAL300018479599	0	51	0.0	-39.65	419.26	9.94	-29.71
O=C([O-])C([NH2+]CCC1CCOCC1)C1=CNC2=CC=CC=C21	REAL300018479600	0	44	0.0	-39.86	341.79	7.54	-32.32
O=C([O-])C([NH2+]CC1CCSCC1)C1=CNC2=CC=CC=C21	REAL300018479601	0	41	0.0	-39.80	328.81	9.05	-30.75
O=C([O-])C([NH2+]CC1CCCCCC1)C1=CNC2=CC=CC=C12	REAL300018479602	0	46	0.0	-35.27	338.83	9.67	-25.60
CC1(C)CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)=C2O1	REAL300018479603	0	48	0.0	-38.79	385.54	10.21	-28.58
O=C([O-])C(NCC1=NC2=C(CCCC2)S1)C1=CNC2=CC=CC=C12	REAL300018479604	0	42	-1.0	-52.83	356.75	7.59	-45.24
O=C([O-])C([NH2+]CC1=CC=NC=C1Br)C1=CNC2=CC=CC=C12	REAL300018479605	0	36	0.0	-32.11	319.10	7.81	-24.30
O=C([O-])C(NCC1=CC=NC=C1Br)C1=CNC2=CC=CC=C12	REAL300018479605	1	35	-1.0	-52.03	318.80	6.57	-45.46
O=C([O-])C([NH2+]CC1=CC=NC=C1Cl)C1=CNC2=CC=CC=C12	REAL300018479606	0	36	0.0	-32.81	315.50	7.70	-25.11
O=C([O-])C(NCC1=CC=NC=C1Cl)C1=CNC2=CC=CC=C12	REAL300018479606	1	35	-1.0	-53.22	316.68	6.50	-46.72
O=C([O-])C([NH2+]CC1=CC(F)=CC(Br)=C1)C1=CNC2=CC=CC=C21	REAL300018479607	0	37	0.0	-37.50	336.07	9.67	-27.83
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C21	REAL300018479608	0	43	0.0	-35.03	355.49	11.02	-24.01
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=N1	REAL300018479609	0	41	0.0	-39.51	341.18	7.59	-31.92
O=C([O-])C([NH2+]CC1=CC=CC(N2C=CC=N2)=C1)C1=CNC2=CC=CC=C21	REAL300018479610	0	44	0.0	-37.08	365.35	10.17	-26.91
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2C=C1)C1=CNC2=CC=CC=C21	REAL300018479611	0	42	0.0	-38.96	348.05	9.44	-29.52
CC1=C(Br)SC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)=C1	REAL300018479612	0	37	0.0	-34.02	338.42	9.41	-24.61
O=C([O-])C(NCC1=CC2=CC(Br)=CC=C2O1)C1=CNC2=CC=CC=C12	REAL300018479613	0	39	-1.0	-52.33	356.81	9.03	-43.30
O=C([O-])C([NH2+]CC1=CC2=CC(Br)=CC=C2O1)C1=CNC2=CC=CC=C12	REAL300018479613	1	40	0.0	-39.01	356.22	10.10	-28.91
O=C([O-])C(NCC1=CN=C2CCCN12)C1=CNC2=CC=CC=C12	REAL300018479614	0	40	-1.0	-61.59	333.89	7.42	-54.17
O=C([O-])C([NH2+]CC1=CN=C2CCCN12)C1=CNC2=CC=CC=C12	REAL300018479614	1	41	0.0	-39.71	332.93	8.56	-31.15
CS(=O)(=O)N1CCC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CC1	REAL300018479615	0	45	0.0	-50.75	361.97	4.80	-45.95
CC1=C(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)SC=N1	REAL300018479616	0	35	-1.0	-54.39	312.51	5.57	-48.82
CC1=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)SC=N1	REAL300018479616	1	36	0.0	-34.93	308.89	6.68	-28.25
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)=C1	REAL300018479617	0	41	0.0	-37.41	342.84	8.34	-29.07
CC(CC1=CN=CC=N1)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479618	0	41	0.0	-38.78	329.34	7.31	-31.47
CC(C)(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=N1	REAL300018479619	0	47	0.0	-38.65	379.98	8.94	-29.71
COC1=CC=CC=C1N1CCC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CC1	REAL300018479620	0	53	0.0	-38.91	408.34	8.91	-30.00
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)C(Cl)=C1	REAL300018479621	0	40	0.0	-35.83	341.44	10.10	-25.73
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CNC2=CC=CC=C12	REAL300018479622	0	39	0.0	-45.53	347.11	9.96	-35.57
O=C([O-])C([NH2+]CCC1=CC=CC(Cl)=C1)C1=CNC2=CC=CC=C12	REAL300018479623	0	40	0.0	-43.66	346.61	10.28	-33.38
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=CC=C1OC1=CC=CN=C1	REAL300018479624	0	50	0.0	-39.23	413.66	10.86	-28.37
CC1=CC=C(C2=NC=C(CNC(C(=O)[O-])C3=CNC4=CC=CC=C34)S2)C=C1	REAL300018479625	0	45	-1.0	-55.98	394.07	9.59	-46.39
CC1=CC=C(C2=NC=C(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)S2)C=C1	REAL300018479625	1	46	0.0	-36.27	393.35	10.67	-25.60
O=C([O-])C([NH2+]CC1=CC(Cl)=CC2=CC=CN=C21)C1=CNC2=CC=CC=C12	REAL300018479626	0	42	0.0	-37.14	364.72	10.05	-27.09
O=C([O-])C([NH2+]CC1=C(Cl)C=CC2=CC=CN=C21)C1=CNC2=CC=CC=C12	REAL300018479627	0	42	0.0	-34.63	360.67	9.90	-24.73
CS(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1	REAL300018479628	0	42	0.0	-50.88	360.46	7.60	-43.28
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CNC2=CC=CC=C12	REAL300018479629	0	39	0.0	-42.08	345.61	10.02	-32.06
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CNC2=CC=CC=C12	REAL300018479629	1	38	-1.0	-48.39	347.99	9.01	-39.38
O=C([O-])C(NCC1=CC=C(C2=C(F)C=CC=C2F)O1)C1=CNC2=CC=CC=C12	REAL300018479630	0	43	-1.0	-60.33	382.62	9.89	-50.44
CC1=CC(F)=CC=C1C1=CC=C(CNC(C(=O)[O-])C2=CNC3=CC=CC=C32)O1	REAL300018479631	0	46	-1.0	-50.74	395.18	10.53	-40.21
CCC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CNC4=CC=CC=C34)O2)C=C1	REAL300018479632	0	49	-1.0	-55.10	410.77	11.22	-43.88
CCC1CC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CCO1	REAL300018479633	0	44	0.0	-38.17	340.22	7.61	-30.56
CC(C)C1CC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CCO1	REAL300018479634	0	47	0.0	-37.40	356.13	8.18	-29.22
O=C([O-])C([NH2+]CC1=CC=C2CCCCC2=C1)C1=CNC2=CC=CC=C21	REAL300018479635	0	47	0.0	-34.74	369.74	11.45	-23.29
O=C([O-])C([NH2+]C1CCC(C2CCCCC2)CC1)C1=CNC2=CC=CC=C21	REAL300018479636	0	56	0.0	-34.59	397.44	12.18	-22.41
CC(C)CC(C)CC(C)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479637	0	51	0.0	-38.25	378.36	10.33	-27.92
CC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1	REAL300018479638	0	46	0.0	-40.06	365.67	10.97	-29.09
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1C(C)(C)C	REAL300018479639	0	53	0.0	-35.09	407.12	10.90	-24.19
COCC1=CC=C(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)O1	REAL300018479640	0	40	-1.0	-54.80	344.41	5.90	-48.90
CC(C)(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=C1	REAL300018479641	0	50	0.0	-34.96	388.77	10.13	-24.83
CC(C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12)C1CCCCC1	REAL300018479642	0	49	0.0	-36.96	362.89	10.40	-26.56
NS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1	REAL300018479643	0	42	0.0	-44.10	361.16	3.93	-40.17
O=C([O-])C([NH2+]C1CCC2=CC=CC(Cl)=C2C1)C1=CNC2=CC=CC=C12	REAL300018479644	0	44	0.0	-40.96	359.64	10.96	-30.00
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C(C)=C1	REAL300018479645	0	47	0.0	-34.30	372.60	9.76	-24.54
COC1=CC(C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479646	0	44	0.0	-36.66	357.79	9.04	-27.62
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C21	REAL300018479647	0	39	0.0	-32.61	344.93	8.16	-24.45
O=C([O-])C([NH2+]C1CCC(C2=CC=C(F)C=C2)C1)C1=CNC2=CC=CC=C12	REAL300018479648	0	47	0.0	-43.01	374.08	11.36	-31.65
COCC1=CSC(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)=C1	REAL300018479649	0	40	-1.0	-52.41	353.44	6.76	-45.65
COCC1=CSC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=C1	REAL300018479649	1	41	0.0	-37.05	353.89	7.82	-29.23
CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)S1	REAL300018479650	0	43	0.0	-33.85	363.34	10.47	-23.38
CCCC1=CC=C(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)S1	REAL300018479650	1	42	-1.0	-50.74	363.01	9.39	-41.35
CC(C)N1C=CN=C1CNC(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479651	0	42	-1.0	-56.94	348.94	7.71	-49.23
CC1=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=CC=C1[N+](=O)[O-]	REAL300018479652	0	42	0.0	-37.57	344.08	10.04	-27.53
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)=CC=C1Br	REAL300018479653	0	40	0.0	-36.28	346.54	10.14	-26.14
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)=CC=C1Cl	REAL300018479654	0	41	0.0	-37.74	351.97	8.77	-28.97
CC1=CC(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)=CS1	REAL300018479655	0	36	-1.0	-56.08	319.75	7.58	-48.50
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=CS1	REAL300018479655	1	37	0.0	-35.66	320.24	8.74	-26.92
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC=C1)C1=CNC2=CC=CC=C21	REAL300018479656	0	40	0.0	-38.84	334.26	9.30	-29.54
O=C([O-])C(NCC1=NN(C2=CC=CC=C2)C=C1)C1=CNC2=CC=CC=C12	REAL300018479657	0	43	-1.0	-59.73	366.77	8.96	-50.77
O=C([O-])C([NH2+]CC1=CN=C(C(F)(F)F)S1)C1=CNC2=CC=CC=C12	REAL300018479658	0	36	0.0	-39.09	334.31	7.41	-31.68
O=C([O-])C(NCC1=CN=C(C(F)(F)F)S1)C1=CNC2=CC=CC=C12	REAL300018479658	1	35	-1.0	-50.22	333.71	6.30	-43.92
CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479659	0	43	0.0	-38.34	350.16	8.08	-30.26
O=C([O-])C(NCC1=NN2CCCCC2=C1)C1=CNC2=CC=CC=C12	REAL300018479660	0	43	-1.0	-59.64	352.23	7.23	-52.41
CCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=C1	REAL300018479661	0	43	0.0	-34.63	349.93	10.39	-24.24
COC1=NC=C(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)S1	REAL300018479662	0	36	-1.0	-54.04	325.40	3.44	-50.60
O=C([O-])C([NH2+]C1CC2=CC=C(Cl)C=C2C1)C1=CNC2=CC=CC=C12	REAL300018479663	0	41	0.0	-40.09	345.38	10.42	-29.67
O=C([O-])C([NH2+]CC1=CC2=C(C=N1)OCCO2)C1=CNC2=CC=CC=C21	REAL300018479664	0	42	0.0	-35.04	346.36	6.33	-28.71
O=C([O-])C(NCC1=CC2=C(C=N1)OCCO2)C1=CNC2=CC=CC=C12	REAL300018479664	1	41	-1.0	-54.28	347.35	5.28	-49.00
O=C([O-])C([NH2+]CC1=CN=C2C=CC(Cl)=CN12)C1=CNC2=CC=CC=C12	REAL300018479665	0	40	0.0	-37.31	350.48	9.91	-27.40
CC1=CC=CN2C(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)=CN=C12	REAL300018479666	0	43	0.0	-40.45	356.53	10.03	-30.42
CN1C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)=CN=C1Cl	REAL300018479667	0	37	0.0	-39.88	324.58	7.87	-32.01
CN1C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)=CN=C1Br	REAL300018479668	0	37	0.0	-39.82	328.87	7.90	-31.92
O=C([O-])C(NCC1=CN(C2=CC=C(F)C=C2)N=N1)C1=CNC2=CC=CC=C12	REAL300018479669	0	42	-1.0	-58.75	367.55	7.75	-51.00
O=C([O-])C([NH2+]CC1=CC(C(F)(F)F)=NN1)C1=CNC2=CC=CC=C12	REAL300018479670	0	37	0.0	-38.86	327.71	6.27	-32.59
O=C([O-])C([NH2+]CC1=CC2=C(F)C=CC=C2N1)C1=CNC2=CC=CC=C12	REAL300018479671	0	41	0.0	-40.34	345.44	8.97	-31.37
O=C([O-])C([NH2+]CC1=CC2=CC=C(F)C=C2N1)C1=CNC2=CC=CC=C12	REAL300018479672	0	41	0.0	-37.91	344.74	8.93	-28.98
CCOC1=CC=CC(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)=N1	REAL300018479673	0	42	-1.0	-54.58	356.67	5.48	-49.10
CC1=C(Cl)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C21	REAL300018479674	0	40	0.0	-35.40	332.09	9.91	-25.49
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2S1)C1=CNC2=CC=CC=C21	REAL300018479675	0	39	0.0	-37.33	340.37	8.75	-28.58
O=C([O-])C(NCC1=CC2=CC=NC=C2S1)C1=CNC2=CC=CC=C12	REAL300018479675	1	38	-1.0	-55.78	340.43	7.57	-48.21
CC1=CC=CC2=NC=C(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)N21	REAL300018479676	0	43	0.0	-37.86	344.26	9.78	-28.08
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479677	0	49	0.0	-44.33	392.15	9.71	-34.62
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C21	REAL300018479678	0	49	0.0	-36.78	378.09	10.91	-25.87
C=CCCCCC(C)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C21	REAL300018479679	0	46	0.0	-37.22	356.59	10.13	-27.09
CC1=CC(Cl)=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)=C1	REAL300018479680	0	40	0.0	-37.56	346.50	10.16	-27.40
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1	REAL300018479681	0	44	0.0	-38.12	363.30	8.74	-29.38
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479682	0	49	0.0	-31.23	363.16	8.35	-22.88
O=C([O-])C([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C1=CNC2=CC=CC=C12	REAL300018479683	0	42	0.0	-40.42	354.46	9.40	-31.02
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=CC2=CC=CN=C12	REAL300018479684	0	45	0.0	-40.09	368.29	10.15	-29.94
CC(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C1	REAL300018479685	0	49	0.0	-34.24	355.80	10.30	-23.94
CC1=C(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)SN=N1	REAL300018479686	0	34	-1.0	-51.47	307.05	4.99	-46.48
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1C	REAL300018479687	0	50	0.0	-36.37	401.29	10.76	-25.61
COC1=C(C)C=NC(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)=C1C	REAL300018479688	0	45	-1.0	-61.15	370.34	6.63	-54.52
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479689	0	47	0.0	-37.24	380.76	10.62	-26.62
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C1	REAL300018479690	0	46	0.0	-33.78	339.76	9.81	-23.97
CS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)S1	REAL300018479691	0	39	-1.0	-60.76	360.97	4.52	-56.24
NC1=C(F)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C21	REAL300018479692	0	39	0.0	-35.22	321.36	7.22	-28.00
CC1CC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CCN1CC1=CC=CC=C1	REAL300018479693	0	55	0.0	-36.65	415.78	10.01	-26.64
CC1CC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CC[N@@H+]1CC1=CC=CC=C1	REAL300018479693	1	56	1.0	-83.47	412.50	11.94	-71.53
CC1CC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CC[N@H+]1CC1=CC=CC=C1	REAL300018479693	1	56	1.0	-82.10	412.56	11.98	-70.12
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)C=C1)C1=CNC2=CC=CC=C12	REAL300018479694	0	40	0.0	-41.00	342.41	9.94	-31.06
O=C([O-])C(NCC1=CC2=CC(Cl)=CN=C2O1)C1=CNC2=CC=CC=C12	REAL300018479695	0	38	-1.0	-51.77	347.06	5.86	-45.91
O=C([O-])C([NH2+]CC1=CC2=CC(Cl)=CN=C2O1)C1=CNC2=CC=CC=C12	REAL300018479695	1	39	0.0	-36.82	347.66	6.98	-29.84
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCC2)C1=CNC2=CC=CC=C21	REAL300018479696	0	44	0.0	-34.16	351.13	10.80	-23.36
O=C([O-])C(NCC1=NC(Cl)=CS1)C1=CNC2=CC=CC=C12	REAL300018479697	0	32	-1.0	-48.60	310.00	5.41	-43.19
COC1=NSC(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)=C1	REAL300018479698	0	36	-1.0	-52.30	324.95	3.81	-48.49
O=C([O-])C([NH2+]CC1=CN=C2C=CC(Br)=CN12)C1=CNC2=CC=CC=C12	REAL300018479699	0	40	0.0	-37.16	355.04	10.02	-27.14
O=C([O-])C(NCC1=NC=CC2=CC=CC=C21)C1=CNC2=CC=CC=C12	REAL300018479700	0	41	-1.0	-58.57	345.79	8.19	-50.38
O=C([O-])C([NH2+]CC1=NC=CC2=CC=CC=C21)C1=CNC2=CC=CC=C21	REAL300018479700	1	42	0.0	-32.10	343.89	9.21	-22.89
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1	REAL300018479701	0	55	0.0	-38.62	443.02	13.78	-24.84
CCN(CC)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)C=C1F	REAL300018479702	0	51	0.0	-36.22	407.51	10.13	-26.09
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)=C(SC)C=C1OC	REAL300018479703	0	49	0.0	-36.60	398.35	9.02	-27.58
CN(C)C1=CC=C(N2CCC([NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)CC2)C=C1	REAL300018479704	0	57	0.0	-40.07	427.38	9.70	-30.37
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479705	0	48	0.0	-49.10	384.60	11.48	-37.62
CC1CC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CC(C2=CC=CC=C2)C1	REAL300018479706	0	53	0.0	-33.67	383.96	12.33	-21.34
O=C([O-])C(NCC1=CN=C(C2CC2)O1)C1=CNC2=CC=CC=C12	REAL300018479707	0	39	-1.0	-51.54	336.79	5.18	-46.36
CC(C)(C)C1CC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C1	REAL300018479708	0	46	0.0	-38.19	341.97	9.23	-28.96
O=C([O-])C(NCC1=NC2=CC=C(F)C=C2S1)C1=CNC2=CC=CC=C12	REAL300018479709	0	38	-1.0	-49.64	346.16	7.41	-42.23
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=CC2=CC=CC=C21	REAL300018479710	0	47	0.0	-38.19	382.85	10.59	-27.60
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=C1	REAL300018479711	0	43	0.0	-38.90	354.54	7.41	-31.49
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)=C1	REAL300018479712	0	44	0.0	-36.77	364.81	9.25	-27.52
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1	REAL300018479713	0	47	0.0	-40.74	371.93	9.50	-31.24
CN1N=C(C2CC2)C=C1CNC(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479714	0	43	-1.0	-55.67	360.21	7.49	-48.18
O=C([O-])C([NH2+]C1CC[N@@H+]2CCCC2C1)C1=CNC2=CC=CC=C12	REAL300018479715	0	47	1.0	-82.37	342.23	9.48	-72.89
O=C([O-])C([NH2+]C1CC[N@H+]2CCCC2C1)C1=CNC2=CC=CC=C12	REAL300018479715	1	47	1.0	-78.36	349.19	9.32	-69.04
O=C([O-])C(NC1CC[N@@H+]2CCCC2C1)C1=CNC2=CC=CC=C12	REAL300018479715	1	46	0.0	-55.42	344.13	8.55	-46.87
O=C([O-])C(NC1CC[N@H+]2CCCC2C1)C1=CNC2=CC=CC=C12	REAL300018479715	1	46	0.0	-59.67	348.62	8.80	-50.87
O=C([O-])C([NH2+]C1CCC2(CCCCC2)CC1)C1=CNC2=CC=CC=C21	REAL300018479716	0	53	0.0	-38.03	375.71	10.83	-27.20
CC([NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12)C(C)C1=CC=CC=C1	REAL300018479717	0	46	0.0	-39.89	349.32	10.45	-29.44
O=C([O-])C([NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)C1=CNC2=CC=CC=C21	REAL300018479718	0	45	0.0	-43.52	360.45	10.02	-33.50
COC1=CC=CC2=C(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)C=CC=C12	REAL300018479719	0	47	0.0	-34.42	375.78	10.41	-24.01
O=C([O-])C(NCC1=CC=NN1CC1CC1)C1=CNC2=CC=CC=C12	REAL300018479720	0	43	-1.0	-49.54	361.76	7.86	-41.68
CC(CCC1=CC=CN=C1)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479721	0	45	0.0	-40.03	359.03	9.21	-30.82
CC(C)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=C1	REAL300018479722	0	46	0.0	-34.51	367.27	10.88	-23.63
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)O1	REAL300018479723	0	38	-1.0	-58.61	345.30	0.96	-57.65
O=C([O-])C([NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1)C1=CNC2=CC=CC=C12	REAL300018479724	0	48	0.0	-41.27	386.81	11.98	-29.29
O=C([O-])C([NH2+]C1CCC2(CCOCC2)CC1)C1=CNC2=CC=CC=C21	REAL300018479725	0	51	0.0	-40.58	367.11	8.48	-32.10
COC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=C1C	REAL300018479726	0	43	0.0	-36.44	346.91	7.15	-29.29
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1Cl)C1=CNC2=CC=CC=C21	REAL300018479727	0	40	0.0	-44.49	350.05	10.24	-34.25
O=C([O-])C(NCC1=CC2=CN=CC=C2O1)C1=CNC2=CC=CC=C12	REAL300018479728	0	38	-1.0	-53.98	330.52	6.62	-47.36
O=C([O-])C([NH2+]CC1=CC2=CN=CC=C2O1)C1=CNC2=CC=CC=C21	REAL300018479728	1	39	0.0	-37.23	330.85	7.80	-29.43
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)F)S1)C1=CNC2=CC=CC=C12	REAL300018479729	0	37	0.0	-36.40	339.11	9.31	-27.09
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)NC2=CC=C1	REAL300018479730	0	44	0.0	-37.49	361.19	9.57	-27.92
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CC1	REAL300018479731	0	47	0.0	-34.35	358.08	8.42	-25.93
O=C([O-])C([NH2+]CC1=CSC(C(F)(F)F)=C1)C1=CNC2=CC=CC=C12	REAL300018479732	0	37	0.0	-39.05	337.05	9.06	-29.99
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C(C)=C1	REAL300018479733	0	50	0.0	-34.84	390.88	10.49	-24.35
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1OC1CC1	REAL300018479734	0	49	0.0	-40.05	398.15	9.86	-30.19
O=C([O-])C([NH2+]C1CCC2(CCCC2)CC1)C1=CNC2=CC=CC=C12	REAL300018479735	0	50	0.0	-38.04	365.06	10.50	-27.54
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)N=C1)C1=CNC2=CC=CC=C12	REAL300018479736	0	39	0.0	-39.80	337.65	8.08	-31.72
O=C([O-])C([NH2+]C1CCC2=CC=CC=C2CC1)C1=CNC2=CC=CC=C21	REAL300018479737	0	47	0.0	-37.24	358.76	10.98	-26.26
O=C([O-])C(NCC1=NC=C(Br)S1)C1=CNC2=CC=CC=C12	REAL300018479738	0	32	-1.0	-47.67	314.71	5.72	-41.95
CCC1(C)CCC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CC1	REAL300018479739	0	49	0.0	-38.46	355.22	9.71	-28.75
O=C([O-])C([NH2+]C1CCCC2=CC=CC=C2C1)C1=CNC2=CC=CC=C21	REAL300018479740	0	47	0.0	-42.96	359.62	11.03	-31.93
CN1C=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)C(C(F)F)=N1	REAL300018479741	0	40	0.0	-40.29	333.80	7.54	-32.75
CC([NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12)C1CCCCCC1	REAL300018479742	0	49	0.0	-35.66	348.68	10.05	-25.61
CC(NC(C(=O)[O-])C1=CNC2=CC=CC=C12)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018479743	0	48	-1.0	-58.66	395.55	10.39	-48.27
CCC1(CC)CCC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CC1	REAL300018479744	0	52	0.0	-37.87	369.05	10.24	-27.63
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCOC2)C1=CNC2=CC=CC=C21	REAL300018479745	0	45	0.0	-34.84	354.45	8.98	-25.86
O=C([O-])C([NH2+]CC1CC1C1=CC=C(F)C=C1)C1=CNC2=CC=CC=C12	REAL300018479746	0	44	0.0	-40.62	363.84	11.19	-29.43
CC(CC1=COC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479747	0	46	0.0	-45.36	370.47	10.64	-34.72
NS(=O)(=O)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=C1	REAL300018479748	0	42	0.0	-42.02	362.60	3.93	-38.09
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479749	0	42	-1.0	-54.35	347.11	7.11	-47.24
CCCN1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479749	1	43	0.0	-35.53	347.45	8.28	-27.25
CC1=CC=C2C=C(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)NC2=C1	REAL300018479750	0	44	0.0	-37.96	361.50	9.61	-28.35
O=C([O-])C([NH2+]CC1=C2CCCN2N=C1)C1=CNC2=CC=CC=C12	REAL300018479751	0	41	0.0	-37.84	334.72	7.61	-30.23
O=C([O-])C(NCC1=NN2CCCC2=C1)C1=CNC2=CC=CC=C12	REAL300018479752	0	40	-1.0	-65.29	334.60	6.40	-58.89
O=C([O-])C(NCC1=NC=C(C(F)(F)F)S1)C1=CNC2=CC=CC=C12	REAL300018479753	0	35	-1.0	-46.76	333.87	6.16	-40.60
O=C([O-])C([NH2+]C1CCCCC(C2=CC=CC=C2)C1)C1=CNC2=CC=CC=C21	REAL300018479754	0	53	0.0	-38.16	394.85	12.17	-25.99
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C1	REAL300018479755	0	46	0.0	-37.44	349.23	9.65	-27.79
O=C([O-])C(NCC1=CC2=CC=CN=C2O1)C1=CNC2=CC=CC=C12	REAL300018479756	0	38	-1.0	-57.39	330.53	5.30	-52.09
O=C([O-])C([NH2+]CC1=CC2=CC=CN=C2O1)C1=CNC2=CC=CC=C21	REAL300018479756	1	39	0.0	-37.32	329.57	6.45	-30.87
CC1=CC(C)=CC(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)C=C2)=C1	REAL300018479757	0	53	0.0	-38.11	425.26	13.75	-24.36
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=CC=C1N1C=NC=N1	REAL300018479758	0	46	0.0	-44.52	377.29	12.44	-32.08
CC1CCCC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CC1	REAL300018479759	0	46	0.0	-38.62	338.03	9.38	-29.24
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CC1	REAL300018479760	0	49	0.0	-38.00	354.94	9.94	-28.06
CC1(C)CCCC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CC1	REAL300018479761	0	49	0.0	-37.82	347.83	9.57	-28.25
CC(C)(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CC1	REAL300018479762	0	55	0.0	-38.70	387.87	10.88	-27.82
CC1CC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CCN1C	REAL300018479763	0	45	0.0	-37.12	332.94	6.13	-30.99
CC1CC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CC[N@@H+]1C	REAL300018479763	1	46	1.0	-81.49	335.23	8.81	-72.68
CC1CC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)CC[N@H+]1C	REAL300018479763	1	46	1.0	-78.26	334.17	8.26	-70.00
O=C([O-])C(NCC1=CC2=CC(F)=CC=C2O1)C1=CNC2=CC=CC=C12	REAL300018479764	0	39	-1.0	-52.80	341.94	8.48	-44.32
O=C([O-])C([NH2+]CC1=CC2=CC(F)=CC=C2O1)C1=CNC2=CC=CC=C12	REAL300018479764	1	40	0.0	-39.51	341.34	9.55	-29.96
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)F)C=C1)C1=CNC2=CC=CC=C12	REAL300018479765	0	44	0.0	-42.72	371.29	9.52	-33.20
O=C([O-])C([NH2+]CC1=CC2=C(C=C1OC(F)F)OCO2)C1=CNC2=CC=CC=C21	REAL300018479766	0	44	0.0	-38.99	370.83	7.28	-31.71
O=C([O-])C(NCC1=CC2=C(C=C1OC(F)F)OCO2)C1=CNC2=CC=CC=C12	REAL300018479766	1	43	-1.0	-57.92	372.41	6.10	-51.82
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)C(Br)=C1	REAL300018479767	0	41	0.0	-36.83	351.34	8.79	-28.04
COC1=CC=C(CNC(C(=O)[O-])C2=CNC3=CC=CC=C32)C(Br)=C1	REAL300018479767	1	40	-1.0	-51.85	351.05	7.68	-44.17
COCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=C1	REAL300018479768	0	44	0.0	-36.15	362.11	8.68	-27.47
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C21	REAL300018479769	0	47	0.0	-39.31	401.41	11.27	-28.04
CN(C)CC1=NC(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)=CS1	REAL300018479770	0	43	-1.0	-53.58	369.28	4.38	-49.20
O=C([O-])C([NH2+]CC1=CC=C(SC2=CC=CC=C2)C=C1)C1=CNC2=CC=CC=C21	REAL300018479771	0	48	0.0	-38.94	408.84	13.11	-25.83
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479772	0	54	0.0	-46.15	417.28	9.96	-36.19
CC1=CC=C(CC[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1	REAL300018479773	0	43	0.0	-41.85	351.16	10.46	-31.39
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1OC	REAL300018479774	0	48	0.0	-38.12	381.86	8.80	-29.32
O=C([O-])C([NH2+]CC1=CC=CC=C1C1CC1)C1=CNC2=CC=CC=C21	REAL300018479775	0	44	0.0	-33.53	345.74	10.84	-22.69
CC1=C(Br)C=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)S1	REAL300018479776	0	37	0.0	-35.02	339.51	9.48	-25.54
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1F)C1=CNC2=CC=CC=C12	REAL300018479777	0	40	0.0	-45.12	339.81	9.80	-35.32
CC1=CC(CC[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=CC(C)=C1	REAL300018479778	0	46	0.0	-41.83	372.57	11.11	-30.72
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C(C)=C1OC	REAL300018479779	0	54	0.0	-46.78	417.88	10.03	-36.75
COC1=CC=C(N2C=C(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)C=N2)C=C1	REAL300018479780	0	48	0.0	-39.47	396.69	9.49	-29.98
CC(CCC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479781	0	43	0.0	-36.70	354.15	9.93	-26.77
COCCC1=CC=C(OCC(C)[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1	REAL300018479782	0	54	0.0	-39.60	428.02	9.59	-30.01
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C21	REAL300018479783	0	47	0.0	-37.86	397.64	11.45	-26.41
O=C([O-])C([NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1)C1=CNC2=CC=CC=C12	REAL300018479784	0	50	0.0	-41.36	400.32	12.33	-29.03
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=N2)=NN1)C1=CNC2=CC=CC=C21	REAL300018479785	0	43	0.0	-38.46	363.11	7.21	-31.25
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479786	0	43	0.0	-40.64	345.03	7.98	-32.66
CN1N=CC2=CC(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)=CN=C21	REAL300018479787	0	42	0.0	-43.35	351.23	8.11	-35.24
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C21	REAL300018479788	0	46	0.0	-39.45	375.90	11.12	-28.33
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C21	REAL300018479789	0	49	0.0	-43.69	393.86	11.63	-32.06
COCC(CC1CCOCC1)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479790	0	51	0.0	-34.20	379.49	6.93	-27.27
CN1C=C(CCC[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=N1	REAL300018479791	0	43	0.0	-41.41	352.86	8.30	-33.11
CN1CCN(C2=NC=C(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)C=N2)CC1	REAL300018479792	0	52	0.0	-40.48	411.62	7.29	-33.19
C[NH+]1CCN(C2=NC=C(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)C=N2)CC1	REAL300018479792	1	53	1.0	-77.79	414.51	9.66	-68.13
O=C([O-])C([NH2+]C1CC=C(C2=CC=C(Cl)C=C2)CC1)C1=CNC2=CC=CC=C12	REAL300018479793	0	48	0.0	-40.02	395.83	12.39	-27.63
O=C([O-])C(NCC1=C(C2CC2)N(C2=CC=CC=C2)N=N1)C1=CNC2=CC=CC=C12	REAL300018479794	0	49	-1.0	-66.74	398.56	9.50	-57.24
CC1CCC2=C(C1)SC(CNC(C(=O)[O-])C1=CNC3=CC=CC=C13)=N2	REAL300018479795	0	45	-1.0	-52.35	377.56	8.20	-44.15
CCC1=CN=C(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)S1	REAL300018479796	0	38	-1.0	-50.85	336.27	6.61	-44.24
O=C([O-])C([NH2+]C1CCC2COCCC2C1)C1=CNC2=CC=CC=C21	REAL300018479797	0	48	0.0	-36.44	353.31	8.54	-27.90
CC1(C)CC2(CC([NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)C2)CO1	REAL300018479798	0	48	0.0	-39.96	367.36	8.36	-31.60
CC1CC2(CC([NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)C2)CO1	REAL300018479799	0	45	0.0	-38.63	351.06	7.76	-30.87
O=C([O-])C([NH2+]C1CCOC2=CC=CC=C2C1)C1=CNC2=CC=CC=C21	REAL300018479800	0	45	0.0	-36.97	351.14	9.09	-27.88
O=C([O-])C([NH2+]C1CCCC2=C(C=CS2)C1)C1=CNC2=CC=CC=C21	REAL300018479801	0	44	0.0	-42.26	351.01	10.16	-32.10
CN1C=NC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)=C21	REAL300018479802	0	43	0.0	-37.46	346.77	10.23	-27.23
COC1=CC=C(C)C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=C1	REAL300018479803	0	44	0.0	-33.47	347.53	8.76	-24.71
O=C([O-])C(NCC1=NOC(C2CCC2)=C1)C1=CNC2=CC=CC=C12	REAL300018479804	0	42	-1.0	-56.27	353.38	8.10	-48.17
CC1(C2=CC(CNC(C(=O)[O-])C3=CNC4=CC=CC=C34)=NO2)CC1	REAL300018479805	0	42	-1.0	-55.32	355.49	7.98	-47.34
CCC1=CC=CC=C1C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479806	0	43	0.0	-32.90	336.86	10.13	-22.77
CC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)=C1	REAL300018479807	0	40	0.0	-37.89	334.86	9.69	-28.20
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C(C)=C1C	REAL300018479808	0	46	0.0	-33.28	355.99	10.64	-22.64
O=C([O-])C(NCC1=CN=C2CCCCCN12)C1=CNC2=CC=CC=C12	REAL300018479809	0	46	-1.0	-52.15	364.31	8.24	-43.91
COC1=CC=C2SC(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C43)=CC2=C1	REAL300018479810	0	44	0.0	-36.08	373.86	9.80	-26.28
COC1=CC=C2SC(CNC(C(=O)[O-])C3=CNC4=CC=CC=C34)=CC2=C1	REAL300018479810	1	43	-1.0	-56.80	375.00	8.71	-48.09
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NO1)C1=CNC2=CC=CC=C21	REAL300018479811	0	42	-1.0	-52.86	363.05	9.05	-43.81
CCN1CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)=CC=C21	REAL300018479812	0	49	0.0	-37.12	387.55	9.63	-27.49
CC1(C)CC2(CO1)CCC([NH2+]C(C(=O)[O-])C1=CNC3=CC=CC=C13)CC2	REAL300018479813	0	54	0.0	-38.87	394.85	9.30	-29.57
CSC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)C=C1Cl	REAL300018479814	0	41	0.0	-36.46	362.27	10.42	-26.04
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=CC=C1C1CC1	REAL300018479815	0	47	0.0	-35.51	375.39	11.61	-23.90
COC1=CC=CC2=C1CCCC([NH2+]C(C(=O)[O-])C1=CNC3=CC=CC=C13)C2	REAL300018479816	0	51	0.0	-36.97	386.18	10.26	-26.71
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=CC=N1	REAL300018479817	0	43	0.0	-36.21	355.38	6.56	-29.65
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1C1CC1	REAL300018479818	0	47	0.0	-35.61	374.80	11.61	-24.00
CC1=NN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)C(C)=C2)C=C1	REAL300018479819	0	50	0.0	-40.79	398.34	11.25	-29.54
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)C(F)(F)F)C=C1)C1=CNC2=CC=CC=C12	REAL300018479820	0	43	0.0	-38.36	378.12	10.85	-27.51
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C21	REAL300018479821	0	47	0.0	-40.19	395.20	11.22	-28.97
CC1=NN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C43)C=C2)C=C1Cl	REAL300018479822	0	47	0.0	-39.80	405.27	11.27	-28.53
O=C([O-])C(NCC1=CN=C(C2CCOCC2)O1)C1=CNC2=CC=CC=C12	REAL300018479823	0	46	-1.0	-52.13	380.36	4.35	-47.78
O=C([O-])C(NCC1=NOC(C2CC2)=C1)C1=CNC2=CC=CC=C12	REAL300018479824	0	39	-1.0	-51.52	336.49	7.66	-43.86
CC1OC2=CC=C(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)C=C2C1C	REAL300018479825	0	48	0.0	-37.87	381.62	10.11	-27.76
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)C=C1OC(F)F	REAL300018479826	0	44	0.0	-40.10	367.69	9.31	-30.79
CC(C)C1=CC=C(O)C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)=C1	REAL300018479827	0	47	0.0	-37.53	374.94	8.26	-29.27
CC1=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)NN=C1C(F)(F)F	REAL300018479828	0	40	0.0	-38.84	346.10	6.84	-32.00
O=C([O-])C([NH2+]C1CCC2(CCC2)CC1)C1=CNC2=CC=CC=C12	REAL300018479829	0	47	0.0	-37.88	350.97	10.00	-27.88
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)C=C1O	REAL300018479830	0	41	0.0	-38.18	337.54	6.82	-31.36
O=C([O-])C(NCC1=NC(C2CC2)=CS1)C1=CNC2=CC=CC=C12	REAL300018479831	0	39	-1.0	-55.04	343.56	7.14	-47.90
O=C([O-])C(NCC1=CN(CC2CC2)N=N1)C1=CNC2=CC=CC=C12	REAL300018479832	0	42	-1.0	-60.23	357.62	6.79	-53.44
O=C([O-])C([NH2+]CC1=CC=C2CCOC2=C1)C1=CNC2=CC=CC=C21	REAL300018479833	0	42	0.0	-36.27	344.22	8.83	-27.44
O=C([O-])C(NCC1=NC2=C(CCCC2)N1)C1=CNC2=CC=CC=C12	REAL300018479834	0	43	-1.0	-55.51	350.84	6.92	-48.59
O=C([O-])C([NH2+]CC1=CC=C2COCCC2=C1)C1=CNC2=CC=CC=C21	REAL300018479835	0	45	0.0	-37.05	360.63	9.06	-27.99
O=C([O-])C([NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1)C1=CNC2=CC=CC=C21	REAL300018479836	0	45	0.0	-40.77	372.65	8.84	-31.93
O=C([O-])C([NH2+]C1CC(COCC2=CC=CC=C2)C1)C1=CNC2=CC=CC=C21	REAL300018479837	0	51	0.0	-41.18	410.74	10.93	-30.25
CSC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=C1	REAL300018479838	0	41	0.0	-35.14	348.58	10.00	-25.14
O=C([O-])C([NH2+]C1CCC2=CC(Cl)=CC=C2C1)C1=CNC2=CC=CC=C12	REAL300018479839	0	44	0.0	-40.54	360.97	10.96	-29.58
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Br)C1)C1=CNC2=CC=CC=C12	REAL300018479840	0	44	0.0	-36.09	369.25	11.29	-24.80
O=C([O-])C([NH2+]CC1=CC=C(CC2CC2)S1)C1=CNC2=CC=CC=C21	REAL300018479841	0	44	0.0	-34.06	373.44	11.26	-22.80
O=C([O-])C(NCC1=CC=C(CC2CC2)S1)C1=CNC2=CC=CC=C12	REAL300018479841	1	43	-1.0	-54.69	372.84	10.14	-44.55
O=C([O-])C([NH2+]CC1=CC=C(OC2CC2)C=C1)C1=CNC2=CC=CC=C21	REAL300018479842	0	45	0.0	-37.29	366.98	9.89	-27.40
O=C([O-])C([NH2+]CC1=CC=C(OC(F)(F)F)C=C1F)C1=CNC2=CC=CC=C12	REAL300018479843	0	41	0.0	-38.81	358.48	8.78	-30.03
O=C([O-])C(NCC1=CC=C(OC(F)(F)F)C=C1F)C1=CNC2=CC=CC=C12	REAL300018479843	1	40	-1.0	-51.70	359.47	7.75	-43.95
O=C([O-])C([NH2+]CC1=CC=CC(C(F)(F)C(F)(F)F)=C1)C1=CNC2=CC=CC=C12	REAL300018479844	0	43	0.0	-36.41	379.57	10.87	-25.54
CC1=NC=CN1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C(C)=C1	REAL300018479845	0	50	0.0	-40.08	397.76	11.94	-28.14
CC1=C(C)N(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)C=C2)C=N1	REAL300018479846	0	50	0.0	-41.58	404.17	12.53	-29.05
O=C([O-])C([NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1)C1=CNC2=CC=CC=C21	REAL300018479847	0	51	0.0	-34.63	402.00	12.98	-21.65
C[NH+](C)CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1	REAL300018479848	0	52	1.0	-74.14	409.08	11.76	-62.38
CC1=C(CNC(C(=O)[O-])C2=CNC3=CC=CC=C32)OC2=CC=C(F)C=C12	REAL300018479849	0	42	-1.0	-52.41	362.07	9.11	-43.30
CC1=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)OC2=CC=C(F)C=C12	REAL300018479849	1	43	0.0	-34.91	362.67	10.22	-24.69
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C21	REAL300018479850	0	43	0.0	-36.16	360.43	10.93	-25.23
CN1N=C(C2=CC=CC=C2)C=C1CNC(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479851	0	46	-1.0	-54.16	389.38	8.97	-45.19
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479851	1	47	0.0	-39.21	387.00	10.09	-29.12
CCCN1C=CC(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)=N1	REAL300018479852	0	42	-1.0	-59.56	353.79	7.17	-52.39
CC(C)N1C=CC(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)=N1	REAL300018479853	0	42	-1.0	-58.58	350.73	6.99	-51.59
CC(C)(C)C1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=C1	REAL300018479854	0	48	0.0	-37.16	378.45	9.45	-27.71
O=C([O-])C([NH2+]CC1=NN(CC(F)(F)F)C=C1)C1=CNC2=CC=CC=C12	REAL300018479855	0	40	0.0	-38.30	349.21	8.05	-30.25
O=C([O-])C(NCC1=NN(CC(F)(F)F)C=C1)C1=CNC2=CC=CC=C12	REAL300018479855	1	39	-1.0	-61.52	350.17	6.91	-54.61
CN1C(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)=NC2=C1CCCC2	REAL300018479856	0	46	-1.0	-52.59	370.80	8.57	-44.02
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COC1=NC(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)=CC=C1C	REAL300018479858	0	42	-1.0	-54.91	354.97	5.28	-49.63
O=C([O-])C([NH2+]CC1=CC=CC(C(F)F)=C1F)C1=CNC2=CC=CC=C12	REAL300018479859	0	40	0.0	-42.02	344.06	9.87	-32.15
O=C([O-])C(NCC1=CC=CC(C(F)F)=C1F)C1=CNC2=CC=CC=C12	REAL300018479859	1	39	-1.0	-64.98	346.65	8.83	-56.15
O=C([O-])C([NH2+]CC1=CC=CC2=C1COCC2)C1=CNC2=CC=CC=C21	REAL300018479860	0	45	0.0	-37.41	354.45	9.00	-28.41
CCOC1=CC=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C21	REAL300018479861	0	44	0.0	-33.73	375.09	9.78	-23.95
O=C([O-])C(NCC1=CC2=C(CCCC2)O1)C1=CNC2=CC=CC=C12	REAL300018479862	0	43	-1.0	-55.96	351.92	8.71	-47.25
CCC(C)N1N=CC=C1CNC(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479863	0	45	-1.0	-54.43	369.20	7.59	-46.84
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COC1=CC=CC(CN2CCC([NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)CC2)=C1	REAL300018479909	0	56	0.0	-38.33	427.72	8.60	-29.73
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COC1=CC=C2SC(CNC(C(=O)[O-])C3=CNC4=CC=CC=C34)=NC2=C1	REAL300018479911	0	42	-1.0	-54.06	369.42	6.58	-47.48
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COC1=CC=CC=C1C=CC[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C21	REAL300018479916	0	45	0.0	-38.28	367.80	9.64	-28.64
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CN1N=C(C2=CC=CO2)C=C1CNC(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479918	0	43	-1.0	-58.11	370.95	7.15	-50.96
CN1N=C(C2=CC=CO2)C=C1C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479918	1	44	0.0	-37.08	370.35	8.21	-28.87
CC(C)(C)N1CCCC([NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C1	REAL300018479919	0	51	0.0	-33.30	370.19	7.40	-25.90
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CC1=CC=C(C2CCC([NH2+]C(C(=O)[O-])C3=CNC4=CC=CC=C34)CC2)C=C1	REAL300018479922	0	53	0.0	-40.66	404.99	12.49	-28.17
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CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479927	0	43	0.0	-40.64	345.03	7.98	-32.66
O=C([O-])C([NH2+]C1CC2CC=CCC2C1)C1=CNC2=CC=CC=C12	REAL300018479928	0	45	0.0	-37.77	343.62	10.12	-27.65
CC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)=C1C(F)(F)F	REAL300018479929	0	43	0.0	-41.23	351.36	10.52	-30.71
C=CCN1C=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C32)C=N1	REAL300018479930	0	41	0.0	-40.60	345.51	8.22	-32.38
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CCC(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=C1	REAL300018479932	0	49	0.0	-35.90	386.92	11.60	-24.30
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CN1C(CC2=CC=CC=C2)=CN=C1CNC(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479934	0	49	-1.0	-58.37	407.70	10.38	-47.99
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CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C21	REAL300018479936	0	44	0.0	-39.34	366.90	10.85	-28.49
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CC1=C(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)C=CC2=CC=CC=C21	REAL300018479938	0	46	0.0	-35.16	361.71	11.64	-23.52
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479939	0	55	0.0	-34.17	432.23	10.60	-23.57
COC1=C2C=CNC2=CC=C1C[NH2+]C(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479940	0	45	0.0	-36.45	367.80	8.39	-28.06
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CCCN1N=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=C1C	REAL300018479942	0	46	0.0	-35.23	368.90	8.84	-26.39
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CNC3=CC=CC=C23)=CN=C1N1C=CC=N1	REAL300018479943	0	46	0.0	-41.34	379.93	10.31	-31.03
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CCCN1N=C(C)C=C1CNC(C(=O)[O-])C1=CNC2=CC=CC=C12	REAL300018479945	0	45	-1.0	-54.17	368.81	7.76	-46.41
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CNC3=CC=CC=C23)O1	REAL300018479946	0	44	-1.0	-52.93	367.43	5.35	-47.58
CC1=CC=C(CC[NH2+]CC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)C=C1	REAL300018479947	0	46	0.0	-66.87	380.34	12.79	-54.08
CC1=CC=C(CC[NH2+]CC2=CC=CC=C2OCC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300018479948	0	53	0.0	-73.81	434.06	13.64	-60.17
CC1=CC=C(CC[NH2+]CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C=C1	REAL300018479949	0	46	0.0	-83.74	384.12	12.13	-71.61
CC1=CC=C(CC[NH2+]CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C=C1	REAL300018479950	0	46	0.0	-83.74	384.12	12.13	-71.61
CC1=CC=C(CC[NH2+]CC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])C=C1	REAL300018479951	0	46	0.0	-55.19	378.97	11.51	-43.68
CC1=CC=C(CC[NH2+]CC2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C=C1	REAL300018479952	0	49	0.0	-83.59	399.33	12.10	-71.49
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CC1=CC=C(CC[NH2+]CC2=CC=C(OC(C)C(=O)[O-])C=C2)C=C1	REAL300018479955	0	46	0.0	-80.77	373.12	11.15	-69.62
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CCC2=CC=C(C)C=C2)C=C1	REAL300018479956	0	46	0.0	-78.81	382.76	10.28	-68.53
CC1=CC=C(CC[NH2+]C2CCCC(C(F)(F)C(=O)[O-])C2)C=C1	REAL300018479957	0	45	0.0	-68.36	353.14	10.45	-57.91
CC1=CC=C(CC[NH2+]CC2=CC=C(C(=O)[O-])C(Cl)=C2)C=C1	REAL300018479958	0	39	0.0	-81.04	336.70	10.67	-70.37
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CC(CCOCC1=CC=CC=C1)[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491489	0	53	0.0	-73.20	402.99	9.46	-63.74
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CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491507	0	55	0.0	-75.22	390.31	10.54	-64.68
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CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491643	0	49	0.0	-66.13	386.43	11.33	-54.80
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CC(C)COC1=CC=CC(C[NH2+]C2CCC(OCC(=O)[O-])CC2)=C1	REAL300018491652	0	53	0.0	-63.52	405.05	10.05	-53.47
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CC(CC1=CC=C(F)C=C1Br)[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491685	0	46	0.0	-66.53	365.91	10.55	-55.98
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CC(C)CCN1C=CC=C1C[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491694	0	53	0.0	-65.00	399.34	10.71	-54.29
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CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)O1	REAL300018491696	0	50	0.0	-69.41	399.29	10.97	-58.44
CCC1=CC=C(C2=CC=C(C[NH2+]C3CCC(OCC(=O)[O-])CC3)O2)C=C1	REAL300018491697	0	53	0.0	-68.14	415.23	11.66	-56.48
COC1=CC=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C(OC(F)F)=C1	REAL300018491698	0	48	0.0	-66.25	379.45	7.25	-59.00
CCN1C=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C(C2=CC=CC=C2)=N1	REAL300018491699	0	53	0.0	-63.91	413.09	10.35	-53.56
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CC1=CC=C(C(C)C[NH2+]C2CCC(OCC(=O)[O-])CC2)C=C1	REAL300018491702	0	49	0.0	-64.21	369.52	10.29	-53.92
COC1=CC=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C=C1C(C)(C)C	REAL300018491703	0	56	0.0	-65.41	412.76	10.31	-55.10
CC(C)(C)OC1=CC=CC(C[NH2+]C2CCC(OCC(=O)[O-])CC2)=C1	REAL300018491704	0	53	0.0	-63.18	392.51	9.47	-53.71
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CCOC1=CC=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C(C)=C1	REAL300018491707	0	50	0.0	-65.08	378.27	9.17	-55.91
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COC1=CC(C[NH2+]C2CCC(OCC(=O)[O-])CC2)=CC=C1Cl	REAL300018491716	0	44	0.0	-70.39	357.63	8.18	-62.21
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CC(CCC1=NNC2=CC=CC=C21)[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491737	0	52	0.0	-76.28	397.97	8.94	-67.34
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COCC1=CC=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C=C1	REAL300018491739	0	47	0.0	-75.73	369.23	7.97	-67.76
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CCCOC1=CC=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C=C1C	REAL300018491743	0	53	0.0	-65.78	405.03	10.10	-55.68
COC1=C(C)C=NC(C[NH2+]C2CCC(OCC(=O)[O-])CC2)=C1C	REAL300018491744	0	49	0.0	-72.13	376.63	7.04	-65.09
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COC1=CC=CC(Cl)=C1C[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491761	0	44	0.0	-55.61	354.31	8.09	-47.52
CC1=NC=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)N1C1=CC=CC=C1	REAL300018491762	0	50	0.0	-64.20	391.12	10.60	-53.60
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CCOC1CC([NH2+]C2CCC(OCC(=O)[O-])CC2)C12CCCC2	REAL300018491766	0	54	0.0	-71.42	392.55	9.13	-62.29
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COC1=CC=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C=C1OC1CC1	REAL300018491799	0	52	0.0	-71.16	401.89	9.20	-61.96
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CN1C=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C(C(F)F)=N1	REAL300018491805	0	43	0.0	-63.86	342.32	6.99	-56.87
CC([NH2+]C1CCC(OCC(=O)[O-])CC1)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018491806	0	52	0.0	-60.43	397.28	10.67	-49.76
CCC1(CC)CCC([NH2+]C2CCC(OCC(=O)[O-])CC2)CC1	REAL300018491807	0	55	0.0	-60.15	373.56	9.57	-50.58
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CC1=CC=C2C=C(C[NH2+]C3CCC(OCC(=O)[O-])CC3)NC2=C1	REAL300018491812	0	47	0.0	-68.92	365.35	8.93	-59.99
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CC(C)(C)C1CCCC([NH2+]C2CCC(OCC(=O)[O-])CC2)CC1	REAL300018491821	0	58	0.0	-59.73	392.13	10.19	-49.54
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CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491831	0	57	0.0	-71.58	423.43	9.49	-62.09
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COC1=CC=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C=C1COC1=CC=CC=C1	REAL300018491836	0	58	0.0	-68.83	450.03	11.06	-57.77
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COCCC1=CC=C(OCC(C)[NH2+]C2CCC(OCC(=O)[O-])CC2)C=C1	REAL300018491844	0	57	0.0	-61.54	433.57	9.06	-52.48
CCC(CC1=CC=C(Br)C=C1)[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491845	0	49	0.0	-78.30	385.04	10.63	-67.67
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O=C([O-])COC1CCC([NH2+]C2CCCC2C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300018491850	0	53	0.0	-66.38	401.20	11.97	-54.41
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CC(CCC1=CC=C(F)C=C1F)[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491854	0	49	0.0	-74.02	380.80	10.24	-63.78
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CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491890	0	50	0.0	-69.61	402.46	10.63	-58.98
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CC(C)C1=CC=C(O)C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)=C1	REAL300018491895	0	50	0.0	-64.48	379.99	7.64	-56.84
CC1=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)NN=C1C(F)(F)F	REAL300018491896	0	43	0.0	-74.71	351.83	6.23	-68.48
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CN1C=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C(C2CCOCC2)=N1	REAL300018491903	0	54	0.0	-70.45	409.89	7.47	-62.98
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CC(C)(C)N1N=CC=C1C[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491907	0	49	0.0	-65.30	356.12	7.75	-57.55
O=C([O-])COC1CCC([NH2+]C2CCC3=CC(Cl)=CC=C3C2)CC1	REAL300018491908	0	47	0.0	-66.77	365.85	10.36	-56.41
CC(C)C1=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)N(C)N=C1	REAL300018491909	0	49	0.0	-69.58	374.26	7.82	-61.76
O=C([O-])COC1CCC([NH2+]C2CC(C3=CC=CC=C3Br)C2)CC1	REAL300018491910	0	47	0.0	-77.41	372.64	10.37	-67.04
CCC([NH2+]C1CCC(OCC(=O)[O-])CC1)C(C)CC1=CC=CC=C1	REAL300018491911	0	55	0.0	-60.96	396.29	11.30	-49.66
O=C([O-])COC1CCC([NH2+]CC2=CC=C(CC3CC3)S2)CC1	REAL300018491912	0	47	0.0	-63.73	377.30	10.57	-53.16
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CC1=NC=CN1C1=CC=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C(C)=C1	REAL300018491916	0	53	0.0	-73.35	407.27	11.34	-62.01
CC1=C(C)N(C2=CC=C(C[NH2+]C3CCC(OCC(=O)[O-])CC3)C=C2)C=N1	REAL300018491917	0	53	0.0	-84.70	411.90	11.85	-72.85
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CC1=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)OC2=CC=C(F)C=C12	REAL300018491920	0	46	0.0	-70.20	365.92	9.51	-60.69
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491921	0	46	0.0	-68.26	368.03	10.32	-57.94
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491922	0	50	0.0	-72.26	392.19	9.48	-62.78
CC(C)(C)C1=CN=CC(C[NH2+]C2CCC(OCC(=O)[O-])CC2)=C1	REAL300018491923	0	51	0.0	-66.20	383.50	8.83	-57.37
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CN1C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)=NC2=C1CCCC2	REAL300018491926	0	50	0.0	-62.42	374.83	9.00	-53.42
CN1C=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C(C(F)(F)F)=N1	REAL300018491927	0	43	0.0	-63.16	348.87	7.10	-56.06
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COC1=NC(C[NH2+]C2CCC(OCC(=O)[O-])CC2)=CC=C1C	REAL300018491929	0	46	0.0	-68.06	359.40	5.70	-62.36
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CCOC1=CC=C(Cl)C=C1C[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491932	0	47	0.0	-61.98	378.82	9.12	-52.86
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CCC(C)N1N=CC=C1C[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491935	0	49	0.0	-67.70	373.42	8.10	-59.60
O=C([O-])COC1CCC([NH2+]CC2=CN(C3CCCCC3)N=C2)CC1	REAL300018491936	0	53	0.0	-64.61	396.76	9.37	-55.24
COC1=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C=CC=C1C(C)(C)C	REAL300018491937	0	56	0.0	-59.97	405.17	10.05	-49.92
CN1C=C(Br)N=C1C[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491938	0	40	0.0	-74.19	333.45	7.17	-67.02
COC1=CC(C)=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C=N1	REAL300018491939	0	46	0.0	-69.49	354.38	5.64	-63.85
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COC1=CC=CC(C2CC([NH2+]C3CCC(OCC(=O)[O-])CC3)C2)=C1	REAL300018491941	0	51	0.0	-76.96	382.39	9.14	-67.82
CC1=NOC(C2CC([NH2+]C3CCC(OCC(=O)[O-])CC3)C2)=N1	REAL300018491942	0	45	0.0	-69.35	350.99	5.82	-63.53
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CC1=CC(C)=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C(C)=C1Br	REAL300018491944	0	49	0.0	-66.10	382.40	10.43	-55.67
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COC(F)(F)C(F)(F)C1=CC=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C=C1	REAL300018491947	0	50	0.0	-81.29	410.36	9.01	-72.28
COC1=CC=C(CC(C)[NH2+]C2CCC(OCC(=O)[O-])CC2)C(C)=C1	REAL300018491948	0	53	0.0	-73.65	394.28	9.28	-64.37
CCC1=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C=NN1CC	REAL300018491949	0	49	0.0	-65.98	371.46	8.24	-57.74
CC1=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C(C(F)(F)F)=CO1	REAL300018491950	0	43	0.0	-72.28	353.52	8.01	-64.27
CC(F)(F)C1=CC=CC(C[NH2+]C2CCC(OCC(=O)[O-])CC2)=C1	REAL300018491951	0	46	0.0	-66.08	365.30	9.85	-56.23
O=C([O-])COC1CCC([NH2+]CC2=CC=C(C3=CSC=C3)N=C2)CC1	REAL300018491952	0	46	0.0	-68.88	375.03	9.11	-59.77
CN1C=C(C2=NNC=C2C[NH2+]C2CCC(OCC(=O)[O-])CC2)C=N1	REAL300018491953	0	47	0.0	-64.81	372.50	6.02	-58.79
COC1=CC=C(CCC(C)[NH2+]C2CCC(OCC(=O)[O-])CC2)C(C)=C1	REAL300018491954	0	56	0.0	-77.64	413.67	9.90	-67.74
O=C([O-])COC1CCC([NH2+]C2CC3CCCCCC3C2)CC1	REAL300018491955	0	53	0.0	-60.31	365.70	9.90	-50.41
CC1CCC([NH2+]C2CCC(OCC(=O)[O-])CC2)CC2=CC=CC=C21	REAL300018491956	0	53	0.0	-63.15	379.71	10.78	-52.37
O=C([O-])COC1CCC([NH2+]CC2=CC=C(C3=CSC=C3)C=C2)CC1	REAL300018491957	0	47	0.0	-76.07	379.73	10.66	-65.41
CCOC1=CC(CCC(C)[NH2+]C2CCC(OCC(=O)[O-])CC2)=CC=C1O	REAL300018491958	0	57	0.0	-67.12	431.15	8.51	-58.61
O=C([O-])COC1CCC([NH2+]CC2=CC=CC3=CC(Cl)=CC=C32)CC1	REAL300018491959	0	46	0.0	-67.41	369.77	10.97	-56.44
COC1=C(C)C(C)=C(OC)C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)=C1C	REAL300018491960	0	57	0.0	-60.78	424.37	8.96	-51.82
O=C([O-])COC1CCC([NH2+]CC2=CC=CC=C2OC2CCCCC2)CC1	REAL300018491961	0	57	0.0	-57.89	421.72	11.16	-46.73
O=C([O-])COC1CCC([NH2+]CC2=CC=C(OC3=CC=CC(Cl)=C3)C=C2)CC1	REAL300018491962	0	51	0.0	-78.88	419.60	11.59	-67.29
C=CCC1=CC=CC=C1C[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491963	0	47	0.0	-62.31	359.23	10.20	-52.11
O=C([O-])COC1CCC([NH2+]CC2=CC=CC=C2COC2CCCCC2)CC1	REAL300018491964	0	60	0.0	-65.06	442.28	11.83	-53.23
COC1=CC=CC(OC2=CC=C(C[NH2+]C3CCC(OCC(=O)[O-])CC3)C=C2)=C1	REAL300018491965	0	55	0.0	-78.44	432.36	10.39	-68.05
COC1=CC=CC=C1OC1=CC=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C=C1	REAL300018491966	0	55	0.0	-78.88	433.46	11.01	-67.87
COCC1=CC=CC=C1C[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491967	0	47	0.0	-65.32	358.54	8.17	-57.15
O=C([O-])COC1CCC([NH2+]CC2=CC=CC=C2CC2=CC=C(Cl)C=C2)CC1	REAL300018491968	0	53	0.0	-69.72	421.21	13.04	-56.68
O=C([O-])COC1CCC([NH2+]CC2=CC=CC(SC(F)(F)F)=C2)CC1	REAL300018491969	0	44	0.0	-68.17	368.49	9.79	-58.38
O=C([O-])COC1CCC([NH2+]CC2=CC=C3CCOCC3=C2)CC1	REAL300018491970	0	48	0.0	-66.68	365.81	8.42	-58.26
CC1=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)SC2=CC(F)=CC=C12	REAL300018491971	0	46	0.0	-69.32	372.63	10.46	-58.86
O=C([O-])COC1CCC([NH2+]CC2=CC(C3=CC=NC=C3)=NN2)CC1	REAL300018491972	0	46	0.0	-74.68	366.72	6.49	-68.19
COC1=CC=C(F)C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)=C1OC	REAL300018491973	0	48	0.0	-68.52	379.78	7.56	-60.96
CCN1C=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C(C2CC2)=N1	REAL300018491974	0	50	0.0	-66.40	388.56	9.17	-57.23
COC1=CC=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C=C1OCCO	REAL300018491975	0	52	0.0	-72.70	404.06	5.37	-67.33
CN1C=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C(C2=CC=NN2C)=N1	REAL300018491976	0	50	0.0	-65.46	397.11	7.20	-58.26
CC(C)(C)C1=NOC=C1C[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018491977	0	48	0.0	-66.72	355.58	8.15	-58.57
O=C([O-])COC1CCC([NH2+]CC2=CC3=CN=CC=C3C=C2)CC1	REAL300018491978	0	45	0.0	-71.40	353.10	8.80	-62.60
COC1=CC(C[NH2+]C2CCC(OCC(=O)[O-])CC2)=CC=C1OCC1CCCO1	REAL300018491979	0	59	0.0	-73.72	449.77	8.96	-64.76
CC1=CC2=CC=CC(C[NH2+]C3CCC(OCC(=O)[O-])CC3)=C2O1	REAL300018491980	0	46	0.0	-60.93	361.34	9.48	-51.45
O=C([O-])COC1CCC([NH2+]CC2=CC=CC(F)=C2C(F)(F)F)CC1	REAL300018491981	0	43	0.0	-67.25	345.99	9.42	-57.83
O=C([O-])COC1CCC([NH2+]CC2=C(F)C=CC=C2OCC(F)(F)F)CC1	REAL300018491982	0	47	0.0	-60.89	387.01	9.10	-51.79
O=C([O-])COC1CCC([NH2+]CC2=CON=C2C2CCC2)CC1	REAL300018491983	0	46	0.0	-70.19	356.79	8.41	-61.78
O=C([O-])COC1CCC([NH2+]CC2=CC=C(C(F)(F)F)C=C2F)CC1	REAL300018491984	0	43	0.0	-65.12	356.42	9.35	-55.77
CC(C)OC1=CC=C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)C=C1F	REAL300018491985	0	50	0.0	-69.23	387.62	9.26	-59.97
CC1=NN(C2CCCC2)C(C[NH2+]C2CCC(OCC(=O)[O-])CC2)=C1	REAL300018491986	0	53	0.0	-68.18	400.18	9.40	-58.78
O=C([O-])COC1CCC([NH2+]CC2=CC=NN2CC(F)F)CC1	REAL300018491987	0	43	0.0	-75.76	343.00	7.13	-68.63
O=C([O-])COC1CCC([NH2+]CC2=CC3=C[NH+]=CC=C3N2)CC1	REAL300018491988	0	44	1.0	-105.62	342.15	6.99	-98.63
O=C([O-])COC1CCC([NH2+]CC2=CN(C3=CC=CC(F)=C3)N=C2)CC1	REAL300018491989	0	47	0.0	-70.22	377.34	9.60	-60.62
O=C([O-])COC1CCC([NH2+]CC2=NN(C3CCC3)C=C2)CC1	REAL300018491990	0	47	0.0	-65.21	358.20	7.89	-57.32
O=C([O-])COC1CCC([NH2+]CC2=NN(CC(F)F)C=C2)CC1	REAL300018491991	0	43	0.0	-67.70	349.49	7.19	-60.51
O=C([O-])COC1CCC([NH2+]CC2=NN(C3CC3(F)F)C=C2)CC1	REAL300018491992	0	44	0.0	-70.75	358.00	7.76	-62.99
O=C([O-])COC1CCC([NH2+]CC2=CC(Br)=CC3=CC=CN=C32)CC1	REAL300018491993	0	45	0.0	-59.80	373.14	9.46	-50.34
O=C([O-])COC1CCC([NH2+]CC2=NN(C3CCCC3)C=C2)CC1	REAL300018491994	0	50	0.0	-60.39	377.88	8.67	-51.72
O=C([O-])COC1CCC([NH2+]CC2=C3OC=CC3=C(F)C=C2)CC1	REAL300018491995	0	43	0.0	-66.38	345.86	8.72	-57.66
O=C([O-])COC1CCC([NH2+]CC2=C3OC=CC3=CC(Cl)=C2)CC1	REAL300018491996	0	43	0.0	-66.02	356.16	9.15	-56.87
COC1=CC=CC(CN2CCC([NH2+]C3CCC(OCC(=O)[O-])CC3)CC2)=C1	REAL300018491997	0	59	0.0	-74.13	434.68	7.88	-66.25
COC1=CC=C2SC(C[NH2+]C3CCC(OCC(=O)[O-])CC3)=NC2=C1	REAL300018491998	0	46	0.0	-64.92	373.28	7.05	-57.87
O=C([O-])COC1CCC([NH2+]CC2=CN=C3C=C(Br)C=CN23)CC1	REAL300018491999	0	43	0.0	-71.08	360.25	9.38	-61.70
CC1=CC(Br)=CC(C)=C1C[NH2+]C1CCC(OCC(=O)[O-])CC1	REAL300018492000	0	46	0.0	-65.91	366.53	10.01	-55.90
CC1(C)CC([NH2+]C(CC2CC=CCC2)C(=O)[O-])CC(C)(C)C1	REAL300018493439	0	55	0.0	-32.66	379.20	11.03	-21.63
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCC2=CC(Br)=CC=C2C1	REAL300018493440	0	47	0.0	-36.10	362.75	11.76	-24.34
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493441	0	53	0.0	-34.75	391.24	11.99	-22.76
COC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C(Cl)=C1OC	REAL300018493442	0	48	0.0	-31.18	384.49	9.38	-21.80
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(C2=CC=CS2)C=C1	REAL300018493443	0	47	0.0	-37.31	377.17	12.21	-25.10
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=CC=CC=C2S1	REAL300018493444	0	43	0.0	-31.71	344.36	11.07	-20.64
CC(C)OC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493445	0	50	0.0	-34.21	376.78	10.41	-23.80
CCCCCCCOC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493446	0	62	0.0	-36.40	468.66	13.74	-22.66
CC(C[NH2+]C(CC1CC=CCC1)C(=O)[O-])CC1=CC=C(C(C)(C)C)C=C1	REAL300018493447	0	61	0.0	-35.65	442.82	13.95	-21.70
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CSC([N+](=O)[O-])=C1	REAL300018493448	0	39	0.0	-47.14	330.07	9.40	-37.74
CC(C)CC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493449	0	52	0.0	-34.38	390.96	12.28	-22.10
CC1=CC=C(C2=CC=CC(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])=C2)C=C1	REAL300018493450	0	53	0.0	-32.44	402.98	13.76	-18.68
COC1=CC=C(Br)C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493451	0	44	0.0	-30.97	347.85	9.28	-21.69
COC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300018493452	0	46	0.0	-47.44	365.04	10.49	-36.95
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC(Cl)=CC(Cl)=C1	REAL300018493453	0	40	0.0	-36.14	343.34	10.61	-25.53
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493454	0	53	0.0	-30.52	403.42	13.76	-16.76
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC(OC(F)F)=C1	REAL300018493455	0	44	0.0	-33.50	348.91	9.34	-24.16
CCOC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1OCC	REAL300018493456	0	54	0.0	-34.18	412.11	10.80	-23.38
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300018493457	0	43	0.0	-33.57	361.41	11.17	-22.40
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(F)C=C1Br	REAL300018493458	0	40	0.0	-25.35	330.88	10.32	-15.03
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C2OC(F)(F)OC2=C1	REAL300018493459	0	43	0.0	-38.83	347.94	8.82	-30.01
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC(OC(F)(F)F)=C1	REAL300018493460	0	44	0.0	-30.75	353.36	9.47	-21.28
CS(=O)(=O)C1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493461	0	46	0.0	-42.43	367.67	7.04	-35.39
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493462	0	54	0.0	-35.29	415.22	12.59	-22.70
CC(CCOCC1=CC=CC=C1)[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493463	0	53	0.0	-32.91	400.40	11.14	-21.77
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CC(C2=CC=C(Cl)C=C2)C1	REAL300018493464	0	47	0.0	-37.15	366.75	11.75	-25.40
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1	REAL300018493465	0	50	0.0	-37.25	400.74	13.53	-23.72
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1	REAL300018493466	0	50	0.0	-32.75	398.30	13.60	-19.15
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(C2=CC=CC(C(F)(F)F)=C2)O1	REAL300018493467	0	50	0.0	-33.07	406.34	12.42	-20.65
O=C([O-])C(CC1CC=CCC1)NCC1=CC=C(C2=CC=CC(C(F)(F)F)=C2)O1	REAL300018493467	1	49	-1.0	-52.69	409.79	11.61	-41.08
CN1C2=CC=CC=C2N=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493468	0	46	0.0	-38.81	355.96	10.10	-28.71
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C2OCCC2=C1	REAL300018493469	0	45	0.0	-34.00	345.40	9.58	-24.42
COC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1OCC1=CC=CN=C1	REAL300018493470	0	57	0.0	-37.45	442.71	11.06	-26.39
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(N2CCCC2)N=C1	REAL300018493471	0	51	0.0	-34.55	381.11	9.43	-25.12
CS(=O)(=O)NC1=CC=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493472	0	48	0.0	-39.85	381.92	6.43	-33.42
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC2=C1OC(F)(F)O2	REAL300018493473	0	43	0.0	-29.69	346.63	8.62	-21.07
CC1(C)CCC2=CC(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])=CC=C2O1	REAL300018493474	0	54	0.0	-31.10	397.98	11.50	-19.60
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493475	0	55	0.0	-31.90	385.62	12.63	-19.27
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1	REAL300018493476	0	49	0.0	-33.65	378.74	11.40	-22.25
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1	REAL300018493477	0	49	0.0	-39.43	379.44	11.26	-28.17
C[NH+]1CCN(C2=CC=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])C=C2)CC1	REAL300018493478	0	58	1.0	-72.60	419.09	10.61	-61.99
CN1CCN(C2=CC=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])C=C2)CC1	REAL300018493478	1	57	0.0	-34.34	416.41	8.23	-26.11
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1	REAL300018493479	0	49	0.0	-38.77	388.10	8.06	-30.71
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCN(C2=CN=CC=N2)CC1	REAL300018493480	0	50	0.0	-34.42	364.09	7.69	-26.73
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1	REAL300018493481	0	55	0.0	-35.66	413.61	10.57	-25.09
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCN(CC2=CC=CC=N2)CC1	REAL300018493482	0	54	0.0	-35.55	389.40	8.31	-27.24
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1	REAL300018493483	0	47	0.0	-33.63	372.60	10.96	-22.67
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1	REAL300018493484	0	47	0.0	-33.22	382.92	11.41	-21.81
CC(C)(C)N1C=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=N1	REAL300018493485	0	49	0.0	-31.67	372.42	9.58	-22.09
CC1=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CC(C)=C1OCC1=CC=CC=N1	REAL300018493486	0	59	0.0	-36.96	455.18	12.72	-24.24
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(OCC(F)(F)F)C=C1	REAL300018493487	0	47	0.0	-38.59	377.91	10.21	-28.38
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300018493488	0	60	1.0	-71.35	443.33	12.37	-58.98
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1	REAL300018493489	0	47	0.0	-32.14	391.55	12.81	-19.33
COC1=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CC=C1OCC(F)(F)F	REAL300018493490	0	51	0.0	-36.67	409.83	10.34	-26.33
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CN=C(N2CCCC2)N=C1	REAL300018493491	0	50	0.0	-35.31	378.53	9.63	-25.68
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1	REAL300018493492	0	53	0.0	-40.56	415.96	11.09	-29.47
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1	REAL300018493493	0	53	0.0	-33.44	413.55	11.34	-22.10
C[NH+](C)CCOC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493494	0	56	1.0	-72.11	418.04	11.29	-60.82
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC(Br)=C2OCCOC2=C1	REAL300018493495	0	46	0.0	-34.52	374.51	9.58	-24.94
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(N2C=CC(C(F)(F)F)=N2)C=C1	REAL300018493496	0	50	0.0	-36.09	407.86	11.88	-24.21
COCCOC1=CC=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493497	0	51	0.0	-31.34	392.34	9.17	-22.17
COC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1Cl	REAL300018493498	0	44	0.0	-32.49	355.19	9.61	-22.88
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=CC(Br)=CC=C2OC1	REAL300018493499	0	46	0.0	-37.62	377.14	10.71	-26.91
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=CC(Cl)=CC(Cl)=C2OC1	REAL300018493500	0	46	0.0	-35.95	385.87	11.08	-24.87
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CSC(C2=CC=CC=N2)=N1	REAL300018493501	0	45	0.0	-32.85	370.28	8.53	-24.32
COC1=NC=C(Br)C=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493502	0	43	0.0	-32.51	356.61	7.14	-25.37
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(Br)C=N1	REAL300018493503	0	39	0.0	-29.61	323.48	8.30	-21.31
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CN=C(N2CCOCC2)S1	REAL300018493504	0	49	0.0	-32.76	383.24	7.07	-25.69
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC2=NC=CC=C12	REAL300018493505	0	45	0.0	-35.60	343.16	9.78	-25.82
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC(OCC(F)(F)F)=C1	REAL300018493506	0	47	0.0	-32.80	380.59	10.45	-22.35
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC2=C1OCCO2	REAL300018493507	0	46	0.0	-33.73	352.42	8.97	-24.76
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC2=C1OCCCO2	REAL300018493508	0	49	0.0	-40.16	369.63	9.61	-30.55
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CC(C2=CC=CC(Cl)=C2)C1	REAL300018493509	0	47	0.0	-37.59	365.83	11.76	-25.83
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CC(C2=CC=CC=C2Cl)C1	REAL300018493510	0	47	0.0	-36.05	366.02	11.87	-24.18
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1	REAL300018493511	0	48	0.0	-35.33	376.52	10.96	-24.37
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CN=C(N2CCOCC2)N=C1	REAL300018493512	0	51	0.0	-35.43	385.51	8.06	-27.37
CCCOC1=CC=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493513	0	50	0.0	-29.40	380.22	10.70	-18.70
C#CCCOC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493514	0	49	0.0	-37.03	388.45	11.14	-25.89
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC(C2=CC=CC=C2)=CS1	REAL300018493515	0	47	0.0	-34.89	373.10	12.11	-22.78
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(F)C(C2=CC=CS2)=C1	REAL300018493516	0	47	0.0	-36.40	386.36	12.54	-23.86
CC1=C2C=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])C=NC2=NN1	REAL300018493517	0	45	0.0	-45.31	352.72	8.27	-37.04
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC(OC2CCCC2)=C1	REAL300018493518	0	54	0.0	-29.33	401.45	11.87	-17.46
CN(C)C1=NC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])S1	REAL300018493519	0	44	0.0	-36.30	351.23	8.60	-27.70
CC(C)OC1=CC=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493520	0	50	0.0	-29.49	376.65	10.53	-18.96
CC1=CC=C(C2=NC(CNC(CC3CC=CCC3)C(=O)[O-])=CS2)C=C1	REAL300018493521	0	48	-1.0	-52.25	395.46	10.18	-42.07
CC1=CC=C(C2=NC(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])=CS2)C=C1	REAL300018493521	1	49	0.0	-27.18	394.48	11.18	-16.00
CC(C)C1=NC(CNC(CC2CC=CCC2)C(=O)[O-])=CS1	REAL300018493522	0	44	-1.0	-45.97	358.32	7.75	-38.22
CC(C)C1=NC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CS1	REAL300018493522	1	45	0.0	-33.33	355.13	8.71	-24.62
O=C([O-])C(CC1CC=CCC1)NCC1=CSC(C2CC2)=N1	REAL300018493523	0	42	-1.0	-45.89	346.85	7.99	-37.90
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CSC(C2CC2)=N1	REAL300018493523	1	43	0.0	-27.14	346.00	8.97	-18.17
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC(OCC2=CC=CC=C2F)=C1	REAL300018493524	0	54	0.0	-36.81	422.17	12.97	-23.84
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CSC(COC2=CC=CC=C2)=N1	REAL300018493525	0	50	0.0	-36.52	403.79	9.98	-26.54
CC(CCC1=CC=CC(F)=C1)[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493526	0	49	0.0	-35.22	367.61	11.82	-23.40
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493527	0	52	0.0	-36.73	405.11	12.85	-23.88
CC1=CC=C(CCC(C)[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493528	0	52	0.0	-31.22	379.63	12.57	-18.65
CC(C1=CC=CC=C1)N1CCC([NH2+]C(CC2CC=CCC2)C(=O)[O-])C1	REAL300018493529	0	55	0.0	-30.34	405.84	10.46	-19.88
CC1=CC=C(OCC2=NC(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])=CS2)C=C1	REAL300018493530	0	53	0.0	-37.52	427.35	10.73	-26.79
CC(C)=CCOC1=CC=C(CCC(C)[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493531	0	63	0.0	-34.11	461.90	14.17	-19.94
CC(C)(C)C1=NC(CNC(CC2CC=CCC2)C(=O)[O-])=CS1	REAL300018493532	0	47	-1.0	-55.02	374.23	8.18	-46.84
CC(C)(C)C1=NC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CS1	REAL300018493532	1	48	0.0	-26.34	374.94	9.26	-17.08
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CSC(C2=CSC=C2)=N1	REAL300018493533	0	43	0.0	-30.70	365.90	9.33	-21.37
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(C2=CC=CC(F)=C2)S1	REAL300018493534	0	47	0.0	-34.08	384.07	12.44	-21.64
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCN(C2=CC=C(F)C=C2F)CC1	REAL300018493535	0	52	0.0	-35.03	385.72	10.09	-24.94
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=NC=CN=C2C=C1	REAL300018493536	0	44	0.0	-35.23	345.70	8.17	-27.06
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CN2C=C(Cl)C=CC2=N1	REAL300018493537	0	43	0.0	-30.51	350.88	10.53	-19.98
CC(C)(C)C1=NC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])S1	REAL300018493538	0	48	0.0	-31.11	376.40	9.54	-21.57
CC1=CC=C(C2=CC=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])S2)C=C1	REAL300018493539	0	50	0.0	-31.97	396.23	12.98	-18.99
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493540	0	44	0.0	-27.19	370.44	10.15	-17.04
C#CCOC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493541	0	46	0.0	-39.13	366.95	10.37	-28.76
CCC(CCC1=CC=C(Br)C=C1)[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493542	0	52	0.0	-35.80	382.79	12.47	-23.33
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(OC2=CC(F)=CC(F)=C2)C=C1	REAL300018493543	0	51	0.0	-34.94	408.64	12.52	-22.42
CCOC1=C(OC)C=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1OC	REAL300018493544	0	55	0.0	-36.31	423.42	9.82	-26.49
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCN(CC2=CC=NC=C2)CC1	REAL300018493545	0	54	0.0	-33.77	395.16	8.50	-25.27
COC1=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CC=C1SC	REAL300018493546	0	48	0.0	-33.59	377.25	10.05	-23.54
CCC(C)OC1=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CC=C1OC	REAL300018493547	0	57	0.0	-33.52	427.62	11.25	-22.27
C=C(C)COC1=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CC=C1OC	REAL300018493548	0	55	0.0	-34.34	420.92	11.18	-23.16
COC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1OCCC(C)C	REAL300018493549	0	60	0.0	-33.97	450.82	11.98	-21.99
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCN(CCN2CCOCC2)CC1	REAL300018493550	0	61	0.0	-33.43	428.98	5.65	-27.78
CCOCC1=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CC=C1OC	REAL300018493551	0	54	0.0	-35.00	413.10	9.97	-25.03
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC(C2=CC=CC=C2)=NN1	REAL300018493552	0	47	0.0	-34.20	367.63	9.64	-24.56
O=C([O-])C(CC1CC=CCC1)NCC1=NC(C2=CC=CC=C2)=CS1	REAL300018493553	0	45	-1.0	-51.17	371.21	10.63	-40.54
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=NC(C2=CC=CC=C2)=CS1	REAL300018493553	1	46	0.0	-36.14	372.71	10.52	-25.62
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493554	0	52	0.0	-35.33	397.28	12.96	-22.37
C=CCOC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1Cl	REAL300018493555	0	48	0.0	-31.90	388.62	11.07	-20.83
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CN=C(C2=CC=CC=C2)S1	REAL300018493556	0	46	0.0	-32.02	374.58	10.78	-21.24
COC1=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C2OC(C)CC2=C1	REAL300018493557	0	52	0.0	-29.26	393.48	9.40	-19.86
CN1N=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C2=CC=CC=C21	REAL300018493558	0	46	0.0	-32.64	359.83	9.52	-23.12
CN(C)C1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1F	REAL300018493559	0	48	0.0	-31.64	368.27	9.20	-22.44
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=NC=CN1CC(F)(F)F	REAL300018493560	0	43	0.0	-39.17	344.55	9.17	-30.00
CC1CCCCC1[NH+]1CCC([NH2+]C(CC2CC=CCC2)C(=O)[O-])CC1	REAL300018493561	0	62	1.0	-72.24	407.02	12.51	-59.73
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493562	0	55	0.0	-27.35	387.90	12.32	-15.03
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CSC(C2=CC=C3OCOC3=C2)=N1	REAL300018493563	0	49	0.0	-36.23	398.25	9.14	-27.09
CC1(C)CC2=CC(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])=CC=C2O1	REAL300018493564	0	51	0.0	-37.73	387.30	10.85	-26.88
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CSC(C2=CC=CS2)=N1	REAL300018493565	0	43	0.0	-30.76	366.36	9.41	-21.35
COC1=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018493566	0	47	0.0	-33.21	377.89	10.05	-23.16
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(Br)C=C1Cl	REAL300018493567	0	40	0.0	-26.19	343.51	10.81	-15.38
CN(C)C1=NC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])N1C	REAL300018493568	0	48	0.0	-34.72	367.94	8.65	-26.07
CC(C)COC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493569	0	53	0.0	-36.39	402.77	11.31	-25.08
COCCOC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493570	0	51	0.0	-37.83	391.96	9.02	-28.81
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493571	0	49	0.0	-30.53	374.19	11.86	-18.67
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1	REAL300018493572	0	44	0.0	-34.54	364.94	9.88	-24.66
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CSC(C2=CC=CC([N+](=O)[O-])=C2)=N1	REAL300018493573	0	48	0.0	-37.33	403.07	11.06	-26.27
CC1=CC=CC=C1CC(C)[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493574	0	49	0.0	-37.12	357.65	11.28	-25.84
CC1=CC=CC(CC(C)[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493575	0	49	0.0	-28.02	360.81	11.64	-16.38
COC1=CC2=C(C=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-])OCO2	REAL300018493576	0	47	0.0	-37.27	364.04	7.61	-29.66
COC1=CC(Cl)=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1OC	REAL300018493577	0	48	0.0	-36.59	379.25	9.25	-27.34
CC(C)COC1=CC=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493578	0	53	0.0	-29.22	400.32	11.40	-17.82
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(OCCN2CCOCC2)C=C1	REAL300018493579	0	60	0.0	-37.48	447.00	8.39	-29.09
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(F)C2=CC=CC=C12	REAL300018493580	0	46	0.0	-31.76	350.68	11.77	-19.99
C=CCOC1=C(Cl)C=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1OC	REAL300018493581	0	52	0.0	-33.34	421.80	11.08	-22.26
COC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1CN1C=CC=N1	REAL300018493582	0	54	0.0	-35.33	421.87	10.74	-24.59
CC1(C)CC2=CC=CC(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])=C2O1	REAL300018493583	0	51	0.0	-33.99	386.86	10.96	-23.03
O=C([O-])C(CC1CC=CCC1)NCC1=NC2=C(CCCC2)S1	REAL300018493584	0	45	-1.0	-49.28	356.79	9.57	-39.71
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=NC2=C(CCCC2)S1	REAL300018493584	1	46	0.0	-37.02	358.33	9.33	-27.69
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=NC=C1Br	REAL300018493585	0	39	0.0	-28.14	317.90	8.33	-19.81
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC(F)=CC(Br)=C1	REAL300018493586	0	40	0.0	-32.50	335.90	10.40	-22.10
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493587	0	46	0.0	-43.87	365.24	11.37	-32.50
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC(N2C=CC=N2)=C1	REAL300018493588	0	47	0.0	-33.73	365.60	10.72	-23.01
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=CC=NC=C2C=C1	REAL300018493589	0	45	0.0	-38.39	348.19	10.01	-28.38
CC1=C(Br)SC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493590	0	40	0.0	-28.80	339.73	10.15	-18.65
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=CC(Br)=CC=C2O1	REAL300018493591	0	43	0.0	-33.97	359.19	10.74	-23.23
CS(=O)(=O)N1CCC([NH2+]C(CC2CC=CCC2)C(=O)[O-])CC1	REAL300018493592	0	48	0.0	-45.82	363.15	5.58	-40.24
COC1=CC(F)=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493593	0	44	0.0	-32.55	344.25	9.08	-23.47
CC(C)(C)C1=NC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=N1	REAL300018493594	0	50	0.0	-34.43	381.14	9.71	-24.72
COC1=CC=CC=C1N1CCC([NH2+]C(CC2CC=CCC2)C(=O)[O-])CC1	REAL300018493595	0	56	0.0	-33.83	399.80	9.73	-24.10
CC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C(Cl)=C1	REAL300018493596	0	43	0.0	-24.99	342.31	10.82	-14.17
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1	REAL300018493597	0	42	0.0	-41.58	348.04	10.72	-30.86
O=C([O-])C(CC1CC=CCC1)[NH2+]CCC1=CC=CC(Cl)=C1	REAL300018493598	0	43	0.0	-39.40	348.15	10.89	-28.51
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC(OCCCC2=CC=CC=C2)=C1	REAL300018493599	0	60	0.0	-31.34	462.60	14.55	-16.79
CC1=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CC=C1OC1=CC=CN=C1	REAL300018493600	0	53	0.0	-35.79	412.67	11.46	-24.33
CC(CC1=CC=C(F)C=C1Br)[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493601	0	46	0.0	-43.59	368.73	11.45	-32.14
CC1=CC=C(C2=NC=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])S2)C=C1	REAL300018493602	0	49	0.0	-35.45	393.48	11.22	-24.23
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC(Cl)=CC2=CC=CN=C21	REAL300018493603	0	45	0.0	-31.72	364.70	10.76	-20.96
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=C(Cl)C=CC2=CC=CN=C21	REAL300018493604	0	45	0.0	-29.40	362.09	10.64	-18.76
CS(=O)C1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493605	0	45	0.0	-38.25	360.43	8.31	-29.94
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(C2=C(F)C=CC=C2F)O1	REAL300018493606	0	47	0.0	-37.58	384.25	11.81	-25.77
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])O1	REAL300018493607	0	50	0.0	-30.40	396.67	12.39	-18.01
CC1=CC(F)=CC=C1C1=CC=C(CNC(CC2CC=CCC2)C(=O)[O-])O1	REAL300018493607	1	49	-1.0	-47.11	397.71	11.35	-35.76
CCC1=CC=C(C2=CC=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])O2)C=C1	REAL300018493608	0	53	0.0	-35.23	412.64	13.07	-22.16
CCC1=CC=C(C2=CC=C(CNC(CC3CC=CCC3)C(=O)[O-])O2)C=C1	REAL300018493608	1	52	-1.0	-50.04	413.64	12.04	-38.00
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C2CCCCC2=C1	REAL300018493609	0	50	0.0	-29.82	370.06	12.17	-17.65
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCC(C2CCCCC2)CC1	REAL300018493610	0	59	0.0	-27.50	394.54	13.04	-14.46
CC1=CC=C(C(C)C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493611	0	49	0.0	-34.07	366.93	11.73	-22.34
COC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1C(C)(C)C	REAL300018493612	0	56	0.0	-30.63	408.03	11.66	-18.97
CC(C)(C)OC1=CC=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493613	0	53	0.0	-30.07	390.05	10.90	-19.17
NS(=O)(=O)C1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493614	0	45	0.0	-39.78	362.40	4.67	-35.11
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCC2=CC=CC(Cl)=C2C1	REAL300018493615	0	47	0.0	-37.81	353.60	11.74	-26.07
CCOC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C(C)=C1	REAL300018493616	0	50	0.0	-34.33	372.63	10.34	-23.99
COC1=CC(C)=CC=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493617	0	47	0.0	-26.88	357.75	9.73	-17.15
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493618	0	42	0.0	-30.65	349.80	8.82	-21.83
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCC(C2=CC=C(F)C=C2)C1	REAL300018493619	0	50	0.0	-35.67	360.72	11.53	-24.14
COCC1=CSC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493620	0	44	0.0	-36.28	355.42	8.44	-27.84
CCCC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])S1	REAL300018493621	0	46	0.0	-30.62	362.45	11.14	-19.48
CC1=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=CC=C1[N+](=O)[O-]	REAL300018493622	0	45	0.0	-39.66	341.99	10.70	-28.96
CC1=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CC=C1Br	REAL300018493623	0	43	0.0	-32.49	349.00	10.94	-21.55
COC1=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CC=C1Cl	REAL300018493624	0	44	0.0	-34.30	355.19	9.61	-24.69
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=NN(C2=CC=CC=C2)C=C1	REAL300018493625	0	47	0.0	-37.31	368.40	10.87	-26.44
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CN=C(C(F)(F)F)S1	REAL300018493626	0	39	0.0	-37.53	333.12	7.93	-29.60
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=NN2CCCCC2=C1	REAL300018493627	0	47	0.0	-32.14	354.48	8.93	-23.21
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CC2=CC=C(Cl)C=C2C1	REAL300018493628	0	44	0.0	-34.95	348.06	11.35	-23.60
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=C(C=N1)OCCO2	REAL300018493629	0	45	0.0	-33.67	349.31	6.95	-26.72
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CN=C2C=CC(Cl)=CN12	REAL300018493630	0	43	0.0	-35.74	350.54	10.47	-25.27
CC1=CC=CN2C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])=CN=C12	REAL300018493631	0	46	0.0	-36.18	357.85	10.78	-25.40
CN1C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CN=C1Br	REAL300018493632	0	40	0.0	-33.91	327.68	8.42	-25.49
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300018493633	0	46	0.0	-43.03	368.83	9.64	-33.39
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC(C(F)(F)F)=NN1	REAL300018493634	0	40	0.0	-36.50	330.62	7.09	-29.41
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=C(F)C=CC=C2N1	REAL300018493635	0	44	0.0	-39.47	345.45	9.54	-29.93
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=CC=C(F)C=C2N1	REAL300018493636	0	44	0.0	-38.25	348.19	9.62	-28.63
CCOC1=CC=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=N1	REAL300018493637	0	46	0.0	-29.98	356.07	7.12	-22.86
CC1=C(Cl)C=CC=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493638	0	43	0.0	-33.41	333.54	10.43	-22.98
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=CC=NC=C2S1	REAL300018493639	0	42	0.0	-35.54	341.93	9.34	-26.20
CC1=CC=CC2=NC=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])N21	REAL300018493640	0	46	0.0	-33.78	345.57	10.53	-23.25
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493641	0	52	0.0	-34.71	386.42	10.54	-24.17
CC1=CC(Cl)=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493642	0	43	0.0	-32.82	346.47	10.88	-21.94
COCC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493643	0	47	0.0	-36.66	364.87	9.32	-27.34
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=CC=CC(F)=C2N=C1	REAL300018493644	0	45	0.0	-36.28	357.07	10.20	-26.08
CC1=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CC2=CC=CN=C12	REAL300018493645	0	48	0.0	-36.67	370.90	10.94	-25.73
CCCOC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1C	REAL300018493646	0	53	0.0	-31.84	402.44	11.52	-20.32
COC1=C(C)C=NC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1C	REAL300018493647	0	49	0.0	-26.57	367.70	8.41	-18.16
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493648	0	50	0.0	-37.02	383.65	11.22	-25.80
CS(=O)(=O)C1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])S1	REAL300018493649	0	43	0.0	-38.95	360.06	6.21	-32.74
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=C2N=CC(Br)=CN2N=C1	REAL300018493650	0	42	0.0	-32.52	353.80	9.14	-23.38
CC(C)(C)C1=CC=C(C2=CC=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])O2)C=C1	REAL300018493651	0	59	0.0	-32.72	446.24	13.82	-18.90
CC(C)(C)C1=CC=C(C2=CC=C(CNC(CC3CC=CCC3)C(=O)[O-])O2)C=C1	REAL300018493651	1	58	-1.0	-48.68	443.87	12.70	-35.98
CC1CC([NH2+]C(CC2CC=CCC2)C(=O)[O-])CCN1CC1=CC=CC=C1	REAL300018493652	0	58	0.0	-31.78	410.76	10.41	-21.37
CC1CC([NH2+]C(CC2CC=CCC2)C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300018493652	1	59	1.0	-78.12	413.01	12.69	-65.43
CC1CC([NH2+]C(CC2CC=CCC2)C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300018493652	1	59	1.0	-78.35	413.73	12.71	-65.64
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(C(F)F)C=C1	REAL300018493653	0	43	0.0	-32.71	342.38	10.64	-22.07
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=CC(Cl)=CN=C2O1	REAL300018493654	0	42	0.0	-33.17	346.60	7.50	-25.67
O=C([O-])C(CC1CC=CCC1)NCC1=NC(Cl)=CS1	REAL300018493655	0	35	-1.0	-46.92	309.88	7.43	-39.49
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=NC(Cl)=CS1	REAL300018493655	1	36	0.0	-30.01	308.82	7.09	-22.92
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CN=C2C=CC(Br)=CN12	REAL300018493656	0	43	0.0	-35.55	355.10	10.57	-24.98
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=NC=CC2=CC=CC=C21	REAL300018493657	0	45	0.0	-33.85	347.27	10.03	-23.82
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493658	0	58	0.0	-37.53	442.72	14.31	-23.22
CCN(CC)C1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1F	REAL300018493659	0	54	0.0	-31.51	408.80	10.89	-20.62
COC1=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C(SC)C=C1OC	REAL300018493660	0	52	0.0	-32.68	404.20	9.74	-22.94
CN(C)C1=CC=C(N2CCC([NH2+]C(CC3CC=CCC3)C(=O)[O-])CC2)C=C1	REAL300018493661	0	60	0.0	-33.99	421.23	10.45	-23.54
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493662	0	51	0.0	-28.95	383.01	12.21	-16.74
CC1CC([NH2+]C(CC2CC=CCC2)C(=O)[O-])CC(C2=CC=CC=C2)C1	REAL300018493663	0	56	0.0	-29.50	396.39	13.27	-16.23
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=NC2=CC=C(F)C=C2S1	REAL300018493664	0	42	0.0	-37.91	347.89	9.11	-28.80
COC1=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CC2=CC=CC=C21	REAL300018493665	0	50	0.0	-33.47	382.81	11.32	-22.15
CCOC1=CN=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493666	0	46	0.0	-32.74	354.62	8.12	-24.62
CCOC1=CC(F)=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493667	0	47	0.0	-32.98	367.43	10.05	-22.93
COC1=CC=C(C(C)C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493668	0	50	0.0	-38.67	372.57	10.11	-28.56
CN1N=C(C2CC2)C=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493669	0	47	0.0	-33.49	360.56	9.37	-24.12
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCC2(CCCCC2)CC1	REAL300018493670	0	56	0.0	-32.24	376.12	11.58	-20.66
CC([NH2+]C(CC1CC=CCC1)C(=O)[O-])C(C)C1=CC=CC=C1	REAL300018493671	0	49	0.0	-33.02	347.93	11.13	-21.89
COC1=CC=CC2=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])C=CC=C12	REAL300018493672	0	50	0.0	-34.47	372.21	10.89	-23.58
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=NN1CC1CC1	REAL300018493673	0	47	0.0	-29.89	360.75	9.70	-20.19
CC(CCC1=CC=CN=C1)[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493674	0	48	0.0	-35.70	359.91	10.04	-25.66
CC(C)C1=CC=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493675	0	49	0.0	-29.97	368.56	11.64	-18.33
NS(=O)(=O)C1=CC=C(CNC(CC2CC=CCC2)C(=O)[O-])O1	REAL300018493676	0	41	-1.0	-53.11	346.62	1.84	-51.27
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1	REAL300018493677	0	51	0.0	-37.02	387.66	12.60	-24.42
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCC2(CCOCC2)CC1	REAL300018493678	0	54	0.0	-35.02	362.86	9.33	-25.69
COC1=CN=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1C	REAL300018493679	0	46	0.0	-36.08	348.40	7.76	-28.32
O=C([O-])C(CC1CC=CCC1)[NH2+]CCC1=CC=C(F)C=C1Cl	REAL300018493680	0	43	0.0	-37.26	351.48	10.84	-26.42
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=CN=CC=C2O1	REAL300018493681	0	42	0.0	-33.95	329.79	8.32	-25.63
O=C([O-])C(CC1CC=CCC1)NCC1=CC2=CN=CC=C2O1	REAL300018493681	1	41	-1.0	-42.58	330.58	8.67	-33.91
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(C(F)(F)F)S1	REAL300018493682	0	40	0.0	-34.36	340.67	9.90	-24.46
CC1=C2C=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])NC2=CC=C1	REAL300018493683	0	47	0.0	-35.47	359.89	10.11	-25.36
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CSC(C(F)(F)F)=C1	REAL300018493684	0	40	0.0	-38.29	337.81	9.67	-28.62
CCCOC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C(C)=C1	REAL300018493685	0	53	0.0	-32.77	394.68	11.17	-21.60
COC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1OC1CC1	REAL300018493686	0	52	0.0	-34.61	398.12	10.58	-24.03
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCC2(CCCC2)CC1	REAL300018493687	0	53	0.0	-32.30	365.43	11.26	-21.04
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(C(F)F)N=C1	REAL300018493688	0	42	0.0	-38.62	339.43	8.68	-29.94
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCC2=CC=CC=C2CC1	REAL300018493689	0	50	0.0	-30.53	358.30	11.64	-18.89
O=C([O-])C(CC1CC=CCC1)NCC1=NC=C(Br)S1	REAL300018493690	0	35	-1.0	-44.16	314.75	7.70	-36.46
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCCC2=CC=CC=C2C1	REAL300018493691	0	50	0.0	-32.67	357.70	11.68	-20.99
CC([NH2+]C(CC1CC=CCC1)C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018493692	0	52	0.0	-27.37	393.57	12.04	-15.33
CCC1(CC)CCC([NH2+]C(CC2CC=CCC2)C(=O)[O-])CC1	REAL300018493693	0	55	0.0	-31.61	369.88	10.95	-20.66
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC2=C1CCOC2	REAL300018493694	0	48	0.0	-31.89	351.47	9.43	-22.46
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1CC1C1=CC=C(F)C=C1	REAL300018493695	0	47	0.0	-37.97	365.40	11.77	-26.20
CC(CC1=COC2=CC=CC=C12)[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493696	0	49	0.0	-37.90	370.86	11.43	-26.47
NS(=O)(=O)C1=CC=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493697	0	45	0.0	-36.54	362.51	4.67	-31.87
CC1=CC=C2C=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])NC2=C1	REAL300018493698	0	47	0.0	-36.82	363.15	10.21	-26.61
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=NC=C(C(F)(F)F)S1	REAL300018493699	0	39	0.0	-29.42	334.87	8.06	-21.36
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCCCC(C2=CC=CC=C2)C1	REAL300018493700	0	56	0.0	-31.48	392.57	13.13	-18.35
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=CC=CN=C2O1	REAL300018493701	0	42	0.0	-34.29	329.83	7.00	-27.29
O=C([O-])C(CC1CC=CCC1)NCC1=CC2=CC=CN=C2O1	REAL300018493701	1	41	-1.0	-53.36	331.86	6.19	-47.17
CC1=CC(C2=CC=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])C=C2)=CC(C)=C1	REAL300018493702	0	56	0.0	-36.73	426.83	14.33	-22.40
CC1=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CC=C1N1C=NC=N1	REAL300018493703	0	49	0.0	-40.56	378.58	13.21	-27.35
CC(C)(C)C1CCCC([NH2+]C(CC2CC=CCC2)C(=O)[O-])CC1	REAL300018493704	0	58	0.0	-34.59	385.54	11.34	-23.25
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=CC(F)=CC=C2O1	REAL300018493705	0	43	0.0	-34.80	344.31	10.20	-24.60
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(OCC(F)F)C=C1	REAL300018493706	0	47	0.0	-40.90	371.35	10.07	-30.83
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=C(C=C1OC(F)F)OCO2	REAL300018493707	0	47	0.0	-36.64	370.90	7.82	-28.82
COC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C(Br)=C1	REAL300018493708	0	44	0.0	-25.96	355.28	9.59	-16.37
COCC1=CC=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493709	0	47	0.0	-31.54	363.40	9.44	-22.10
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493710	0	50	0.0	-38.96	404.98	11.91	-27.05
CN(C)CC1=NC(CNC(CC2CC=CCC2)C(=O)[O-])=CS1	REAL300018493711	0	46	-1.0	-46.27	371.76	5.21	-41.06
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(SC2=CC=CC=C2)C=C1	REAL300018493712	0	51	0.0	-37.67	410.41	13.69	-23.98
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493713	0	57	0.0	-40.29	420.67	10.89	-29.40
COC1=CC(C)=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1OC	REAL300018493714	0	51	0.0	-34.24	378.12	9.17	-25.07
CC1=C(Br)C=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])S1	REAL300018493715	0	40	0.0	-32.77	339.56	10.02	-22.75
COC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1COC1=CC=CC=C1	REAL300018493716	0	58	0.0	-36.03	446.28	12.44	-23.59
COC1=CC=C(N2C=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])C=N2)C=C1	REAL300018493717	0	51	0.0	-34.06	395.68	10.18	-23.88
CC(CCC1=CSC=C1)[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493718	0	46	0.0	-33.09	351.16	10.68	-22.41
COCCC1=CC=C(OCC(C)[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493719	0	57	0.0	-34.11	424.70	10.57	-23.54
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493720	0	50	0.0	-36.28	397.65	12.02	-24.26
CN(CC1=CC=CS1)C1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493721	0	55	0.0	-33.59	428.88	12.94	-20.65
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1	REAL300018493722	0	53	0.0	-31.62	393.40	13.23	-18.39
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC(C2=CC=CC=N2)=NN1	REAL300018493723	0	46	0.0	-33.69	364.42	7.95	-25.74
CN1N=CC2=CC(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])=CN=C21	REAL300018493724	0	45	0.0	-43.44	354.33	8.74	-34.70
CSC1=CC(Br)=CC=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493725	0	44	0.0	-26.45	366.52	11.29	-15.16
CN1CCN(C2=NC=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])C=N2)CC1	REAL300018493726	0	55	0.0	-34.73	410.73	7.96	-26.77
C[NH+]1CCN(C2=NC=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])C=N2)CC1	REAL300018493726	1	56	1.0	-70.64	413.62	10.33	-60.31
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CC=C(C2=CC=C(Cl)C=C2)CC1	REAL300018493727	0	51	0.0	-36.23	397.98	13.05	-23.18
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=C(C2CC2)N(C2=CC=CC=C2)N=N1	REAL300018493728	0	53	0.0	-29.14	405.92	11.22	-17.92
CN1C2=CC=C(C(F)(F)F)C=C2N=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493729	0	49	0.0	-40.86	394.88	11.09	-29.77
CC1CCC2=C(C1)SC(CNC(CC1CC=CCC1)C(=O)[O-])=N2	REAL300018493730	0	48	-1.0	-45.29	379.82	9.07	-36.22
CC1CCC2=C(C1)SC(C[NH2+]C(CC1CC=CCC1)C(=O)[O-])=N2	REAL300018493730	1	49	0.0	-27.36	378.83	10.10	-17.26
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCC2COCCC2C1	REAL300018493731	0	51	0.0	-30.26	354.03	9.27	-20.99
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCOC2=CC=CC=C2C1	REAL300018493732	0	48	0.0	-33.52	350.58	9.93	-23.59
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCCC2=C(C=CS2)C1	REAL300018493733	0	47	0.0	-36.25	351.94	10.89	-25.36
CN1C=NC2=CC=CC(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])=C21	REAL300018493734	0	46	0.0	-33.49	344.71	10.87	-22.62
COC1=CC=C(C)C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493735	0	47	0.0	-36.44	354.22	9.51	-26.93
O=C([O-])C(CC1CC=CCC1)NCC1=NOC(C2CCC2)=C1	REAL300018493736	0	45	-1.0	-43.30	353.26	10.12	-33.18
CC1(C2=CC(CNC(CC3CC=CCC3)C(=O)[O-])=NO2)CC1	REAL300018493737	0	45	-1.0	-49.79	356.79	8.86	-40.93
CC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C(C)=C1C	REAL300018493738	0	49	0.0	-32.20	356.03	11.22	-20.98
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CN=C2CCCCCN12	REAL300018493739	0	50	0.0	-34.80	365.57	10.14	-24.66
COC1=CC=C2SC(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])=CC2=C1	REAL300018493740	0	47	0.0	-31.58	376.49	10.58	-21.00
O=C([O-])C(CC1CC=CCC1)NCC1=CC(C2=CC=CC=C2)=NO1	REAL300018493741	0	45	-1.0	-42.65	363.23	10.98	-31.67
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC(C2=CC=CC=C2)=NO1	REAL300018493741	1	46	0.0	-43.20	364.86	10.76	-32.44
CCN1CCC2=CC(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])=CC=C21	REAL300018493742	0	52	0.0	-34.07	379.63	9.66	-24.41
CC1(C)CC2(CO1)CCC([NH2+]C(CC1CC=CCC1)C(=O)[O-])CC2	REAL300018493743	0	57	0.0	-36.47	391.40	10.18	-26.29
CSC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1Cl	REAL300018493744	0	44	0.0	-31.67	363.56	11.18	-20.49
CC1=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CC=C1C1CC1	REAL300018493745	0	50	0.0	-30.56	375.36	12.33	-18.23
COC1=CC=CC2=C1CCCC([NH2+]C(CC1CC=CCC1)C(=O)[O-])C2	REAL300018493746	0	54	0.0	-30.34	381.68	11.04	-19.30
CCOC1=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CC=N1	REAL300018493747	0	46	0.0	-35.82	357.28	7.36	-28.46
CC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1C1CC1	REAL300018493748	0	50	0.0	-29.93	375.37	12.33	-17.60
CC1=NN(C2=CC=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])C(C)=C2)C=C1	REAL300018493749	0	53	0.0	-36.13	402.15	11.92	-24.21
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(C(F)(F)C(F)(F)F)C=C1	REAL300018493750	0	46	0.0	-36.32	378.17	11.40	-24.92
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493751	0	50	0.0	-36.56	400.20	11.91	-24.65
CC1=NN(C2=CC=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])C=C2)C=C1Cl	REAL300018493752	0	50	0.0	-40.68	403.89	11.79	-28.89
O=C([O-])C(CC1CC=CCC1)NCC1=CN=C(C2CCOCC2)O1	REAL300018493753	0	49	-1.0	-44.34	380.54	6.28	-38.06
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CN=C(C2CCOCC2)O1	REAL300018493753	1	50	0.0	-34.77	379.63	6.13	-28.64
CC1OC2=CC=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])C=C2C1C	REAL300018493754	0	51	0.0	-35.27	380.58	10.63	-24.64
CC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1OC(F)F	REAL300018493755	0	47	0.0	-35.41	367.66	10.04	-25.37
CC(C)C1=CC=C(O)C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493756	0	50	0.0	-36.63	377.79	8.92	-27.71
CC1=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])NN=C1C(F)(F)F	REAL300018493757	0	43	0.0	-37.12	344.76	7.47	-29.65
O=C([O-])C(CC1CC=CCC1)NCC1=NC(C2CC2)=CS1	REAL300018493758	0	42	-1.0	-54.51	343.14	7.70	-46.81
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=NC(C2CC2)=CS1	REAL300018493758	1	43	0.0	-36.82	342.89	8.76	-28.06
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CN(CC2CC2)N=N1	REAL300018493759	0	46	0.0	-31.97	356.51	8.42	-23.55
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C2CCOC2=C1	REAL300018493760	0	45	0.0	-31.42	345.51	9.60	-21.82
O=C([O-])C(CC1CC=CCC1)NCC1=NC2=C(CCCC2)N1	REAL300018493761	0	46	-1.0	-57.32	352.02	7.72	-49.60
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=NC2=C(CCCC2)N1	REAL300018493761	1	47	0.0	-27.72	351.18	8.78	-18.94
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C2COCCC2=C1	REAL300018493762	0	48	0.0	-35.14	360.90	9.61	-25.53
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1	REAL300018493763	0	48	0.0	-36.48	373.94	9.60	-26.88
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CC(COCC2=CC=CC=C2)C1	REAL300018493764	0	54	0.0	-36.54	408.38	11.39	-25.15
CSC1=CC=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493765	0	44	0.0	-29.79	348.55	10.73	-19.06
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCC2=CC(Cl)=CC=C2C1	REAL300018493766	0	47	0.0	-36.17	358.17	11.65	-24.52
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CC(C2=CC=CC=C2Br)C1	REAL300018493767	0	47	0.0	-36.03	370.02	11.97	-24.06
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(CC2CC2)S1	REAL300018493768	0	47	0.0	-28.64	374.75	12.00	-16.64
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(OC2CC2)C=C1	REAL300018493769	0	48	0.0	-33.32	368.76	10.68	-22.64
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(OC(F)(F)F)C=C1F	REAL300018493770	0	44	0.0	-27.82	359.75	9.52	-18.30
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300018493771	0	46	0.0	-30.91	379.54	11.59	-19.32
CC1=NC=CN1C1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C(C)=C1	REAL300018493772	0	53	0.0	-38.28	401.63	12.61	-25.67
CC1=C(C)N(C2=CC=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])C=C2)C=N1	REAL300018493773	0	53	0.0	-40.45	404.70	13.13	-27.32
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1	REAL300018493774	0	54	0.0	-30.61	403.29	13.74	-16.87
C[NH+](C)CCC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493775	0	55	1.0	-69.05	410.38	12.51	-56.54
CC1=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])OC2=CC=C(F)C=C12	REAL300018493776	0	46	0.0	-33.19	364.51	10.82	-22.37
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493777	0	46	0.0	-44.60	367.17	11.44	-33.16
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493778	0	50	0.0	-35.74	387.13	10.64	-25.10
CC(C)(C)C1=CN=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493779	0	51	0.0	-33.61	380.91	10.25	-23.36
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=C(Br)C=CC=C2S1	REAL300018493780	0	43	0.0	-33.61	364.80	11.64	-21.97
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=NN(CC(F)(F)F)C=C1	REAL300018493781	0	43	0.0	-36.14	352.30	8.67	-27.47
CN1C(CNC(CC2CC=CCC2)C(=O)[O-])=NC2=C1CCCC2	REAL300018493782	0	49	-1.0	-53.41	368.83	10.40	-43.01
CN1C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=NC2=C1CCCC2	REAL300018493782	1	50	0.0	-37.59	372.27	10.42	-27.17
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=CC=CC=C2C=N1	REAL300018493783	0	45	0.0	-30.67	348.13	9.95	-20.72
COC1=NC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CC=C1C	REAL300018493784	0	46	0.0	-36.08	356.82	7.14	-28.94
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC(C(F)F)=C1F	REAL300018493785	0	43	0.0	-37.17	344.06	10.58	-26.59
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC2=C1COCC2	REAL300018493786	0	48	0.0	-32.47	355.68	9.75	-22.72
CCOC1=CC=C(Cl)C=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493787	0	47	0.0	-30.62	373.78	10.33	-20.29
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=C(CCCC2)O1	REAL300018493788	0	47	0.0	-29.08	353.83	10.58	-18.50
O=C([O-])C(CC1CC=CCC1)NCC1=CC2=C(CCCC2)O1	REAL300018493788	1	46	-1.0	-52.52	353.10	9.51	-43.01
CCC(C)N1N=CC=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493789	0	49	0.0	-33.88	370.80	9.38	-24.50
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CN(C2CCCCC2)N=C1	REAL300018493790	0	53	0.0	-31.01	392.86	10.76	-20.25
COC1=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=CC=C1C(C)(C)C	REAL300018493791	0	56	0.0	-30.87	400.28	11.26	-19.61
CN1C=C(Br)N=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493792	0	40	0.0	-39.76	330.87	8.60	-31.16
COC1=CC(C)=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=N1	REAL300018493793	0	46	0.0	-31.39	348.70	6.98	-24.41
O=C([O-])C(CC1CC=CCC1)NCC1=NC2=CC=CC=C2S1	REAL300018493794	0	41	-1.0	-50.53	339.93	9.27	-41.26
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=NC2=CC=CC=C2S1	REAL300018493794	1	42	0.0	-34.41	341.22	9.20	-25.21
COC1=CC=CC(C2CC([NH2+]C(CC3CC=CCC3)C(=O)[O-])C2)=C1	REAL300018493795	0	51	0.0	-37.94	382.49	10.68	-27.26
CC1=NOC(C2CC([NH2+]C(CC3CC=CCC3)C(=O)[O-])C2)=N1	REAL300018493796	0	45	0.0	-36.16	348.86	7.24	-28.92
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CC(C2CCOCC2)C1	REAL300018493797	0	51	0.0	-37.04	367.58	9.19	-27.85
O=C([O-])C(CC1CC=CCC1)[NH2+]CC=CC1=CC=C2OCOC2=C1	REAL300018493798	0	47	0.0	-37.17	366.62	9.70	-27.47
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(CC2CCC2)C=C1	REAL300018493799	0	53	0.0	-33.08	398.05	13.04	-20.04
COC(F)(F)C(F)(F)C1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493800	0	50	0.0	-35.21	405.74	10.53	-24.68
COC1=CC=C(CC(C)[NH2+]C(CC2CC=CCC2)C(=O)[O-])C(C)=C1	REAL300018493801	0	53	0.0	-34.79	375.53	10.29	-24.50
CCC1=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=NN1CC	REAL300018493802	0	49	0.0	-37.66	369.97	9.46	-28.20
CC1=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C(C(F)(F)F)=CO1	REAL300018493803	0	43	0.0	-35.29	347.23	9.48	-25.81
CC(F)(F)C1=CC=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493804	0	46	0.0	-30.43	361.54	11.24	-19.19
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(C2=CSC=C2)N=C1	REAL300018493805	0	46	0.0	-39.01	370.11	10.30	-28.71
COC1=CC=C(CCC(C)[NH2+]C(CC2CC=CCC2)C(=O)[O-])C(C)=C1	REAL300018493806	0	56	0.0	-34.48	404.10	11.71	-22.77
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CC2CCCCCC2C1	REAL300018493807	0	53	0.0	-31.01	362.88	11.36	-19.65
CC1CCC([NH2+]C(CC2CC=CCC2)C(=O)[O-])CC2=CC=CC=C21	REAL300018493808	0	53	0.0	-30.89	365.17	11.84	-19.05
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(C2=CSC=C2)C=C1	REAL300018493809	0	47	0.0	-35.04	372.55	11.95	-23.09
CCOC1=CC(CCC(C)[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CC=C1O	REAL300018493810	0	57	0.0	-36.60	427.20	9.87	-26.73
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC2=CC(Cl)=CC=C21	REAL300018493811	0	46	0.0	-32.50	363.82	12.31	-20.19
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(OC2=CC=CC(Cl)=C2)C=C1	REAL300018493812	0	51	0.0	-34.30	414.96	13.11	-21.19
COC1=CC=CC(OC2=CC=C(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])C=C2)=C1	REAL300018493813	0	55	0.0	-36.97	427.75	11.91	-25.06
COC1=CC=CC=C1OC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493814	0	55	0.0	-37.51	426.30	12.30	-25.21
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC(SC(F)(F)F)=C1	REAL300018493815	0	44	0.0	-32.09	365.91	11.21	-20.88
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC(OCC2=CC=C(Cl)C=C2)=C1	REAL300018493816	0	54	0.0	-31.31	435.37	13.48	-17.83
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C2CCOCC2=C1	REAL300018493817	0	48	0.0	-32.77	363.22	9.84	-22.93
CC1=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])SC2=CC(F)=CC=C12	REAL300018493818	0	46	0.0	-28.58	368.51	11.86	-16.72
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC(C2=CC=NC=C2)=NN1	REAL300018493819	0	46	0.0	-35.99	362.85	7.88	-28.11
COC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1OCCO	REAL300018493820	0	52	0.0	-36.44	400.31	6.75	-29.69
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=CN=CC=C2C=C1	REAL300018493821	0	45	0.0	-37.87	348.18	10.01	-27.86
COC1=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CC=C1OCC1CCCO1	REAL300018493822	0	59	0.0	-38.74	447.34	10.39	-28.35
CC1=CC2=CC=CC(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])=C2O1	REAL300018493823	0	46	0.0	-35.40	358.79	10.90	-24.50
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(C(F)(F)F)C=C1F	REAL300018493824	0	43	0.0	-28.38	352.49	10.74	-17.64
CC(C)OC1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1F	REAL300018493825	0	50	0.0	-32.80	383.84	10.64	-22.16
CC1=NN(C2CCCC2)C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1	REAL300018493826	0	53	0.0	-32.76	397.65	10.83	-21.93
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=NN1CC(F)F	REAL300018493827	0	43	0.0	-34.18	340.15	8.56	-25.62
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CN(C2=CC=CC(F)=C2)N=C1	REAL300018493828	0	47	0.0	-35.12	373.58	11.00	-24.12
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=NN(C2CCC2)C=C1	REAL300018493829	0	47	0.0	-31.71	358.24	9.28	-22.43
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=NN(CC(F)F)C=C1	REAL300018493830	0	43	0.0	-36.76	346.91	8.61	-28.15
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=NN(C2CC2(F)F)C=C1	REAL300018493831	0	44	0.0	-33.53	353.10	8.97	-24.56
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC(Br)=CC2=CC=CN=C21	REAL300018493832	0	45	0.0	-31.49	369.26	10.85	-20.64
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=NN(C2CCCC2)C=C1	REAL300018493833	0	50	0.0	-31.32	375.81	9.95	-21.37
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=C2OC=CC2=C(F)C=C1	REAL300018493834	0	43	0.0	-39.38	340.82	9.91	-29.47
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=C2OC=CC2=CC(Cl)=C1	REAL300018493835	0	43	0.0	-31.78	351.13	10.36	-21.42
COC1=CC=CC(CN2CCC([NH2+]C(CC3CC=CCC3)C(=O)[O-])CC2)=C1	REAL300018493836	0	59	0.0	-35.02	423.73	9.45	-25.57
COC1=CC=C2SC(CNC(CC3CC=CCC3)C(=O)[O-])=NC2=C1	REAL300018493837	0	45	-1.0	-53.01	371.74	7.44	-45.57
COC1=CC=C2SC(C[NH2+]C(CC3CC=CCC3)C(=O)[O-])=NC2=C1	REAL300018493837	1	46	0.0	-41.14	371.00	8.31	-32.83
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CN=C2C=C(Br)C=CN12	REAL300018493838	0	43	0.0	-36.29	357.71	10.80	-25.49
CN1N=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1C1=CC=CO1	REAL300018493839	0	47	0.0	-32.47	368.81	8.85	-23.62
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(C2CCCCC2)C=C1	REAL300018493840	0	56	0.0	-32.80	408.82	13.33	-19.47
CC1=NN(C2CCC2)C=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493841	0	50	0.0	-34.85	377.66	9.98	-24.87
COC1=CC=CC=C1C=CC[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493842	0	48	0.0	-32.87	368.93	10.40	-22.47
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(C2=CC=CC=N2)N=C1	REAL300018493843	0	48	0.0	-35.09	376.55	10.02	-25.07
CN1N=C(C2=CC=CO2)C=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493844	0	47	0.0	-36.79	373.21	8.87	-27.92
CC(C)(C)N1CCCC([NH2+]C(CC2CC=CCC2)C(=O)[O-])C1	REAL300018493845	0	54	0.0	-29.86	366.05	8.30	-21.56
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(CC2=CC=CC=C2)C=C1	REAL300018493846	0	53	0.0	-32.19	411.01	14.17	-18.02
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CC(C2=CC=C(OC(F)(F)F)C=C2)C1	REAL300018493847	0	51	0.0	-36.91	396.01	11.02	-25.89
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC(C2=CC=CC=C2)=CC=N1	REAL300018493848	0	49	0.0	-29.25	379.15	11.35	-17.90
CC1=CC=C(C2CCC([NH2+]C(CC3CC=CCC3)C(=O)[O-])CC2)C=C1	REAL300018493849	0	56	0.0	-34.02	404.82	13.18	-20.84
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(OC(F)(F)F)C(Cl)=C1	REAL300018493850	0	44	0.0	-33.55	371.68	10.10	-23.45
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC(C2CC(F)(F)C2(F)F)=C1	REAL300018493851	0	50	0.0	-34.16	396.91	12.54	-21.62
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C2SC=CC2=C1	REAL300018493852	0	43	0.0	-33.08	346.58	11.11	-21.97
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1	REAL300018493853	0	49	0.0	-35.46	378.96	11.42	-24.04
CC1=CC=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1C(F)(F)F	REAL300018493854	0	46	0.0	-34.45	343.36	11.17	-23.28
CCC(C)C1=CC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=C1	REAL300018493855	0	52	0.0	-33.02	385.65	12.11	-20.91
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCC2(C1)CCOCC2	REAL300018493856	0	51	0.0	-38.17	359.92	8.82	-29.35
CN1C(CC2=CC=CC=C2)=CN=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493857	0	53	0.0	-27.52	409.03	12.27	-15.25
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=CC2=C1CCCC2	REAL300018493858	0	50	0.0	-28.21	360.82	12.00	-16.21
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493859	0	47	0.0	-35.34	370.01	11.66	-23.68
COC1=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=CC(Br)=C1F	REAL300018493860	0	44	0.0	-31.71	366.21	9.67	-22.04
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(N2C=CN=N2)C=C1	REAL300018493861	0	46	0.0	-46.10	359.35	9.42	-36.68
CC1=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])C=CC2=CC=CC=C21	REAL300018493862	0	49	0.0	-33.79	364.03	12.27	-21.52
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493863	0	58	0.0	-32.41	432.24	11.17	-21.24
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC2=CC=CC=C2C(Br)=C1	REAL300018493864	0	46	0.0	-34.98	374.56	12.37	-22.61
COC1=C2C=CNC2=CC=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493865	0	48	0.0	-32.24	369.11	9.13	-23.11
O=C([O-])C(CC1CC=CCC1)[NH2+]CC1=CC=C(N2CCC(O)C2)C=C1	REAL300018493866	0	53	0.0	-35.03	394.58	6.53	-28.50
CCCN1N=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=C1C	REAL300018493867	0	49	0.0	-39.11	372.80	9.50	-29.61
CC1=CC(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])=CN=C1N1C=CC=N1	REAL300018493868	0	49	0.0	-40.42	381.48	10.91	-29.51
O=C([O-])C(CC1CC=CCC1)[NH2+]C1CCC1CC1=CC=CC=C1	REAL300018493869	0	50	0.0	-37.08	375.27	12.55	-24.53
CCCN1N=C(C)C=C1C[NH2+]C(CC1CC=CCC1)C(=O)[O-]	REAL300018493870	0	49	0.0	-32.01	368.20	9.38	-22.63
CC(C)(C)C1=NC=C(CNC(CC2CC=CCC2)C(=O)[O-])O1	REAL300018493871	0	47	-1.0	-43.50	367.31	7.36	-36.14
CC(C)(C)C1=NC=C(C[NH2+]C(CC2CC=CCC2)C(=O)[O-])O1	REAL300018493871	1	48	0.0	-30.61	368.75	7.24	-23.37
O=C([O-])C1=CC=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)C=C1	REAL300018493872	0	44	0.0	-82.75	348.18	12.18	-70.57
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)O1	REAL300018493873	0	51	0.0	-60.56	404.69	14.73	-45.83
CC1=C(C(=O)[O-])C=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)O1	REAL300018493874	0	44	0.0	-71.56	350.93	11.29	-60.27
O=C([O-])C1=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)C=CO1	REAL300018493875	0	41	0.0	-48.67	327.04	10.46	-38.21
O=C([O-])C1=COC(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)=C1	REAL300018493876	0	41	0.0	-66.53	332.21	10.51	-56.02
O=C([O-])C1=COC(CN2CCC3(CC2)C(F)(F)C32CCC2)=C1	REAL300018493876	1	40	-1.0	-49.22	329.50	8.17	-41.05
O=C([O-])CN1C=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)N=N1	REAL300018493877	0	43	0.0	-69.72	345.73	9.16	-60.56
O=C([O-])CN1C=C(CN2CCC3(CC2)C(F)(F)C32CCC2)N=N1	REAL300018493877	1	42	-1.0	-48.47	342.93	6.80	-41.67
O=C([O-])C1=CC=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)O1	REAL300018493878	0	41	0.0	-70.79	331.98	10.76	-60.03
O=C([O-])C1=CC=C(CN2CCC3(CC2)C(F)(F)C32CCC2)O1	REAL300018493878	1	40	-1.0	-48.98	329.18	8.49	-40.49
O=C([O-])C1=CC=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)O1	REAL300018493879	0	41	0.0	-70.79	331.98	10.76	-60.03
O=C([O-])C1=CC=C(CN2CCC3(CC2)C(F)(F)C32CCC2)O1	REAL300018493879	1	40	-1.0	-48.98	329.18	8.49	-40.49
CC(C)(CC[NH+]1CCC2(CC1)C(F)(F)C21CCC1)C(=O)[O-]	REAL300018493880	0	46	0.0	-63.71	344.27	11.04	-52.67
O=C([O-])C1=CC=C(C2=CC=C(C[NH+]3CCC4(CC3)C(F)(F)C43CCC3)O2)C=C1	REAL300018493881	0	51	0.0	-82.69	409.11	14.12	-68.57
O=C([O-])C1=CC=C(C2=CC=C(C[NH+]3CCC4(CC3)C(F)(F)C43CCC3)O2)C=C1	REAL300018493882	0	51	0.0	-82.69	409.11	14.12	-68.57
O=C([O-])C1=CC=CC(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)=C1	REAL300018493883	0	44	0.0	-75.48	348.01	12.11	-63.37
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[NH+]1CCC2(CC1)C(F)(F)C21CCC1	REAL300018493884	0	51	0.0	-59.45	404.65	13.40	-46.05
O=C([O-])C1=NNC(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)=C1	REAL300018493885	0	41	0.0	-74.11	330.06	8.78	-65.33
O=C([O-])C1=NNC(CN2CCC3(CC2)C(F)(F)C32CCC2)=C1	REAL300018493885	1	40	-1.0	-53.45	327.60	6.22	-47.23
CC1=CC(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)=CC(C)=C1OCC(=O)[O-]	REAL300018493886	0	54	0.0	-85.14	420.85	13.84	-71.30
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH+]1CCC2(CC1)C(F)(F)C21CCC1	REAL300018493887	0	53	0.0	-74.02	405.75	11.52	-62.50
O=C([O-])COC1=CC=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)C=C1	REAL300018493888	0	48	0.0	-81.08	379.26	12.45	-68.63
O=C([O-])COC1=CC=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)C=C1	REAL300018493889	0	48	0.0	-81.08	379.26	12.45	-68.63
O=C([O-])C1=CC(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)=CS1	REAL300018493890	0	41	0.0	-71.83	338.81	11.19	-60.64
O=C([O-])C1=NOC(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)=C1	REAL300018493891	0	40	0.0	-78.50	326.75	9.78	-68.72
O=C([O-])C1=NOC(CN2CCC3(CC2)C(F)(F)C32CCC2)=C1	REAL300018493891	1	39	-1.0	-51.62	323.95	7.46	-44.16
O=C([O-])C1=CC=CC(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)=N1	REAL300018493892	0	43	0.0	-64.50	344.10	10.25	-54.25
O=C([O-])C1=CC=CC(CN2CCC3(CC2)C(F)(F)C32CCC2)=N1	REAL300018493892	1	42	-1.0	-53.85	341.60	8.33	-45.52
O=C([O-])C1=NOC(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)=C1	REAL300018493893	0	40	0.0	-78.50	326.75	9.78	-68.72
O=C([O-])C1=NOC(CN2CCC3(CC2)C(F)(F)C32CCC2)=C1	REAL300018493893	1	39	-1.0	-51.62	323.95	7.46	-44.16
CC(OC1=CC=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)C=C1)C(=O)[O-]	REAL300018493894	0	51	0.0	-81.94	397.14	13.05	-68.89
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)C=C1	REAL300018493895	0	51	0.0	-82.33	407.68	12.17	-70.16
O=C([O-])C=CC1=CC=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)O1	REAL300018493896	0	45	0.0	-82.20	366.47	10.37	-71.83
CC1=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)C=C(C(=O)[O-])O1	REAL300018493897	0	44	0.0	-74.89	351.25	11.33	-63.56
CC1=C(C(=O)[O-])OC(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)=C1	REAL300018493898	0	44	0.0	-72.07	350.66	11.41	-60.66
O=C([O-])C1=CC=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)C=C1Cl	REAL300018493899	0	44	0.0	-81.90	360.43	12.50	-69.40
O=C([O-])C1=CC=C(CN2CCC3(CC2)C(F)(F)C32CCC2)C=C1Cl	REAL300018493899	1	43	-1.0	-48.54	357.67	10.17	-38.37
O=C([O-])C1=CC=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)C(C(F)(F)F)=C1	REAL300018493900	0	47	0.0	-72.71	376.37	13.11	-59.60
O=C([O-])C1=CC=C(CN2CCC3(CC2)C(F)(F)C32CCC2)C(C(F)(F)F)=C1	REAL300018493900	1	46	-1.0	-48.28	376.92	11.76	-36.52
CN1C=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)C(C(=O)[O-])=N1	REAL300018493901	0	44	0.0	-57.99	349.27	9.99	-48.00
CCC1=C(C(=O)[O-])C=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)O1	REAL300018493902	0	47	0.0	-68.38	370.66	11.90	-56.48
O=C([O-])C1=CC=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)N=C1	REAL300018493903	0	43	0.0	-69.68	343.70	10.75	-58.93
O=C([O-])C1=CC=C(CN2CCC3(CC2)C(F)(F)C32CCC2)N=C1	REAL300018493903	1	42	-1.0	-47.28	340.87	8.34	-38.94
CN1N=C(C(=O)[O-])C=C1C[NH+]1CCC2(CC1)C(F)(F)C21CCC1	REAL300018493904	0	44	0.0	-85.87	344.57	9.73	-76.14
CN1N=C(C(=O)[O-])C=C1CN1CCC2(CC1)C(F)(F)C21CCC1	REAL300018493904	1	43	-1.0	-59.44	342.05	7.44	-52.00
O=C([O-])CCC1=CC=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)O1	REAL300018493905	0	47	0.0	-70.48	373.98	12.16	-58.32
O=C([O-])C1=CC(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)=CC=C1F	REAL300018493906	0	44	0.0	-81.67	352.56	12.14	-69.53
O=C([O-])C1=CC2=C(SC(C[NH+]3CCC4(CC3)C(F)(F)C43CCC3)=C2)S1	REAL300018493907	0	44	0.0	-84.09	376.18	12.84	-71.25
O=C([O-])C1=C2N=CC(C[NH+]3CCC4(CC3)C(F)(F)C43CCC3)=CN2N=C1	REAL300018493908	0	46	0.0	-101.44	369.99	10.94	-90.50
O=C([O-])C1=CC=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)C=N1	REAL300018493909	0	43	0.0	-85.27	343.67	10.24	-75.03
CC(OC1=CC=C(Cl)C=C1C[NH+]1CCC2(CC1)C(F)(F)C21CCC1)C(=O)[O-]	REAL300018493910	0	51	0.0	-54.55	413.58	13.65	-40.90
O=C([O-])C1=CC(F)=C(CN2CCC3(CC2)C(F)(F)C32CCC2)C(F)=C1	REAL300018493911	0	43	-1.0	-42.55	351.96	9.70	-32.85
O=C([O-])C1=CC(F)=C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)C(F)=C1	REAL300018493911	1	44	0.0	-65.94	356.97	12.16	-53.78
O=C([O-])C1=CN2C(C[NH+]3CCC4(CC3)C(F)(F)C43CCC3)=CN=C2C=C1	REAL300018493912	0	47	0.0	-66.04	371.09	12.45	-53.59
O=C([O-])C1=CN2C(CN3CCC4(CC3)C(F)(F)C43CCC3)=CN=C2C=C1	REAL300018493912	1	46	-1.0	-43.91	368.66	10.20	-33.71
CC1=CC(C(=O)[O-])=NC=C1C[NH+]1CCC2(CC1)C(F)(F)C21CCC1	REAL300018493913	0	46	0.0	-85.22	359.98	10.95	-74.27
O=C([O-])[C@@H]1CC[C@H](C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)C1	REAL300018493914	0	47	0.0	-70.48	352.17	11.90	-58.58
O=C([O-])C1=CN=C2C(C[NH+]3CCC4(CC3)C(F)(F)C43CCC3)=CC=CN12	REAL300018493915	0	47	0.0	-82.13	371.08	11.67	-70.46
O=C([O-])[C@H]1C[C@H](N2C=CC(C[NH+]3CCC4(CC3)C(F)(F)C43CCC3)=N2)C1	REAL300018493916	0	51	0.0	-66.43	395.94	11.77	-54.66
O=C([O-])[C@H]1C[C@H](N2C=CC(CN3CCC4(CC3)C(F)(F)C43CCC3)=N2)C1	REAL300018493916	1	50	-1.0	-47.09	392.84	9.54	-37.55
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)C1	REAL300018493917	0	51	0.0	-81.97	389.93	11.88	-70.09
O=C([O-])[C@H]1C[C@H](N2N=CC=C2CN2CCC3(CC2)C(F)(F)C32CCC2)C1	REAL300018493917	1	50	-1.0	-50.67	384.42	9.45	-41.22
O=C([O-])C1=CC(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)=CC(C(F)(F)F)=C1	REAL300018493918	0	47	0.0	-73.96	387.02	13.12	-60.84
O=C([O-])C1=CC(CN2CCC3(CC2)C(F)(F)C32CCC2)=CC(C(F)(F)F)=C1	REAL300018493918	1	46	-1.0	-48.21	384.42	10.80	-37.41
O=C([O-])C1=CC=C(O)C(C[NH+]2CCC3(CC2)C(F)(F)C32CCC2)=C1	REAL300018493919	0	45	0.0	-67.93	358.53	9.49	-58.44
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC=C(C3=CC=CC=C3C(=O)[O-])O1)=CC2	REAL300018493920	0	54	0.0	-65.43	415.34	13.65	-51.78
CC1=C(C(=O)[O-])C=C(C[NH2+]CCC2=CC[C@H]3C[C@@H]2C3(C)C)O1	REAL300018493921	0	47	0.0	-69.76	360.38	10.12	-59.64
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]C1CCN(CC(=O)[O-])CC1)=CC2	REAL300018493922	0	52	0.0	-67.25	371.12	8.32	-58.93
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CN(CC(=O)[O-])N=N1)=CC2	REAL300018493923	0	46	0.0	-69.50	356.07	7.99	-61.51
CC1(C)[C@@H]2C[C@H]1C(CCNCC1=CN(CC(=O)[O-])N=N1)=CC2	REAL300018493923	1	45	-1.0	-46.96	352.59	6.60	-40.36
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC=C(C3=CC=C(C(=O)[O-])C=C3)O1)=CC2	REAL300018493924	0	54	0.0	-83.21	419.26	13.00	-70.21
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC=C(C3=CC=C(C(=O)[O-])C=C3)O1)=CC2	REAL300018493925	0	54	0.0	-83.21	419.26	13.00	-70.21
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CN(C3=CC=CC=C3)N=C1C(=O)[O-])=CC2	REAL300018493926	0	54	0.0	-54.13	414.12	12.38	-41.75
CC1=CC(C[NH2+]CCC2=CC[C@H]3C[C@@H]2C3(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300018493927	0	57	0.0	-83.01	434.48	12.97	-70.04
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]C1CC[NH+](CCCC(=O)[O-])CC1)=CC2	REAL300018493928	0	59	1.0	-117.46	416.56	11.90	-105.56
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]C1CCN(CCCC(=O)[O-])CC1)=CC2	REAL300018493928	1	58	0.0	-71.89	414.41	9.69	-62.20
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+]CCC1=CC[C@H]2C[C@@H]1C2(C)C	REAL300018493929	0	56	0.0	-73.16	423.70	10.88	-62.28
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC=C(OCC(=O)[O-])C=C1)=CC2	REAL300018493930	0	51	0.0	-78.88	390.21	11.41	-67.47
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC=C(OCC(=O)[O-])C=C1)=CC2	REAL300018493931	0	51	0.0	-78.88	390.21	11.41	-67.47
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CSC(C(=O)[O-])=C1)=CC2	REAL300018493932	0	44	0.0	-70.99	349.69	10.19	-60.80
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]C1CCC(CC(=O)[O-])CC1)=CC2	REAL300018493933	0	53	0.0	-68.38	375.58	11.15	-57.23
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC=CC(C(=O)[O-])=N1)=CC2	REAL300018493934	0	46	0.0	-70.32	355.00	9.31	-61.01
CC(OC1=CC=C(C[NH2+]CCC2=CC[C@H]3C[C@@H]2C3(C)C)C=C1)C(=O)[O-]	REAL300018493935	0	54	0.0	-79.99	407.90	12.00	-67.99
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CCC2=CC[C@H]3C[C@@H]2C3(C)C)C=C1	REAL300018493936	0	54	0.0	-78.01	417.90	11.15	-66.86
CC1CC([NH2+]CCC2=CC[C@H]3C[C@@H]2C3(C)C)CCC1C(=O)[O-]	REAL300018493937	0	53	0.0	-63.54	371.46	11.29	-52.25
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC=C(C=CC(=O)[O-])O1)=CC2	REAL300018493938	0	48	0.0	-81.78	376.63	9.25	-72.53
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]C1CCCC(C(F)(F)C(=O)[O-])C1)=CC2	REAL300018493939	0	53	0.0	-60.16	378.89	11.42	-48.74
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]C1CCC(C(F)(F)C(=O)[O-])C1)=CC2	REAL300018493940	0	50	0.0	-65.45	369.91	10.78	-54.67
CC1=C(C[NH2+]CCC2=CC[C@H]3C[C@@H]2C3(C)C)C=C(C(=O)[O-])O1	REAL300018493941	0	47	0.0	-74.72	362.43	10.31	-64.41
CC1=C(C(=O)[O-])OC(C[NH2+]CCC2=CC[C@H]3C[C@@H]2C3(C)C)=C1	REAL300018493942	0	47	0.0	-71.10	360.09	10.24	-60.86
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC=C(C(=O)[O-])C(Cl)=C1)=CC2	REAL300018493943	0	47	0.0	-80.34	371.83	11.54	-68.80
CC(CC(C)(C)CC(=O)[O-])[NH2+]CCC1=CC[C@H]2C[C@@H]1C2(C)C	REAL300018493944	0	55	0.0	-59.31	378.06	11.32	-47.99
CC1C(CC(=O)[O-])CCC1[NH2+]CCC1=CC[C@H]2C[C@@H]1C2(C)C	REAL300018493945	0	53	0.0	-68.38	375.67	11.13	-57.25
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC=C(C(=O)[O-])C=C1C(F)(F)F)=CC2	REAL300018493946	0	50	0.0	-77.33	387.75	12.20	-65.13
CN1C=C(C[NH2+]CCC2=CC[C@H]3C[C@@H]2C3(C)C)C(C(=O)[O-])=N1	REAL300018493947	0	47	0.0	-53.69	359.27	8.98	-44.71
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC=C(C(=O)[O-])C(Br)=C1)=CC2	REAL300018493948	0	47	0.0	-78.95	375.57	11.63	-67.32
CCC1=C(C(=O)[O-])C=C(C[NH2+]CCC2=CC[C@H]3C[C@@H]2C3(C)C)O1	REAL300018493949	0	50	0.0	-70.18	381.87	10.89	-59.29
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]C1CCCC(CCCC(=O)[O-])C1)=CC2	REAL300018493950	0	59	0.0	-73.85	419.27	12.68	-61.17
CC(CCCC(C)(C)C(=O)[O-])[NH2+]CCC1=CC[C@H]2C[C@@H]1C2(C)C	REAL300018493951	0	58	0.0	-71.76	411.64	12.08	-59.68
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CN(CC(=O)[O-])N=C1C1=CC=CC=C1)=CC2	REAL300018493952	0	57	0.0	-70.34	438.64	12.75	-57.59
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC=C(C(=O)[O-])C=N1)=CC2	REAL300018493953	0	46	0.0	-71.73	354.47	9.32	-62.41
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]C1CC(C(=O)[O-])(C3=CC=CC=C3)C1)=CC2	REAL300018493954	0	54	0.0	-60.00	398.46	12.59	-47.41
CN1N=C(C(=O)[O-])C=C1C[NH2+]CCC1=CC[C@H]2C[C@@H]1C2(C)C	REAL300018493955	0	47	0.0	-83.35	361.18	8.81	-74.54
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC=C(CCC(=O)[O-])O1)=CC2	REAL300018493956	0	50	0.0	-71.05	384.12	11.03	-60.02
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC=C(F)C(C(=O)[O-])=C1)=CC2	REAL300018493957	0	47	0.0	-78.78	363.87	11.17	-67.61
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC3=C(S1)SC(C(=O)[O-])=C3)=CC2	REAL300018493958	0	47	0.0	-82.05	387.57	11.84	-70.21
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CN3N=CC(C(=O)[O-])=C3N=C1)=CC2	REAL300018493959	0	49	0.0	-99.40	382.13	10.10	-89.30
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC=C(C(=O)[O-])N=C1)=CC2	REAL300018493960	0	46	0.0	-83.67	354.87	9.34	-74.33
CC(OC1=CC=C(Cl)C=C1C[NH2+]CCC1=CC[C@H]2C[C@@H]1C2(C)C)C(=O)[O-]	REAL300018493961	0	54	0.0	-48.65	423.63	12.57	-36.08
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=C(F)C=C(C(=O)[O-])C=C1F)=CC2	REAL300018493962	0	47	0.0	-64.86	369.73	11.18	-53.68
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CN=C3C=CC(C(=O)[O-])=CN13)=CC2	REAL300018493963	0	50	0.0	-63.97	386.18	11.57	-52.40
CC1=CC(C(=O)[O-])=NC=C1C[NH2+]CCC1=CC[C@H]2C[C@@H]1C2(C)C	REAL300018493964	0	49	0.0	-84.04	370.29	9.97	-74.07
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC=CN3C(C(=O)[O-])=CN=C13)=CC2	REAL300018493965	0	50	0.0	-80.71	385.00	10.86	-69.85
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC=CC(C(=O)[O-])=C1Br)=CC2	REAL300018493966	0	47	0.0	-66.55	370.54	11.57	-54.98
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C1)=CC2	REAL300018493967	0	54	0.0	-70.25	406.09	10.73	-59.52
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1)=CC2	REAL300018493968	0	54	0.0	-81.67	406.76	11.04	-70.63
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1)=CC2	REAL300018493969	0	50	0.0	-71.59	398.21	12.13	-59.46
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC(C(=O)[O-])=CC=C1O)=CC2	REAL300018493970	0	48	0.0	-67.70	367.85	8.44	-59.26
CC1(C)[C@@H]2C[C@H]1C(CC[NH2+]CC1=CC(Br)=CC(C(=O)[O-])=C1)=CC2	REAL300018493971	0	47	0.0	-70.34	380.45	11.74	-58.60
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH2+]CC2CC=CCO2)O1	REAL300018493972	0	42	0.0	-65.63	343.88	9.37	-56.26
O=C([O-])C1=CC=C(COC2=CC=CC=C2C[NH2+]CC2CC=CCO2)C=C1	REAL300018493973	0	49	0.0	-68.44	397.62	10.21	-58.23
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CC3CC=CCO3)O2)C=C1	REAL300018493974	0	42	0.0	-82.29	347.64	8.70	-73.59
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CC3CC=CCO3)O2)C=C1	REAL300018493975	0	42	0.0	-82.29	347.64	8.70	-73.59
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[NH2+]CC1CC=CCO1	REAL300018493976	0	42	0.0	-51.22	342.22	8.12	-43.10
CC1=CC(C[NH2+]CC2CC=CCO2)=CC(C)=C1OCC(=O)[O-]	REAL300018493977	0	45	0.0	-81.26	360.57	8.58	-72.68
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CC2CC=CCO2)C=C1	REAL300018493978	0	42	0.0	-74.96	346.28	6.85	-68.11
O=C([O-])C1=CC=C(C[NH2+]CC2CC=CCO2)C(C(F)(F)F)=C1	REAL300018493979	0	38	0.0	-74.21	315.86	7.95	-66.26
CC1=CC(Br)=C(OCC(=O)[O-])C(C[NH2+]CC2CC=CCO2)=C1	REAL300018493980	0	42	0.0	-51.34	359.97	8.52	-42.82
O=C([O-])C1=CC=C(C[NH2+]CC2CC=CCO2)C=C1Br	REAL300018493981	0	35	0.0	-77.63	303.68	7.37	-70.26
O=C([O-])CN1C=C(C[NH2+]CC2CC=CCO2)C(C2=CC=CC=C2)=N1	REAL300018493982	0	45	0.0	-69.28	366.61	8.49	-60.79
O=C([O-])C1=CC2=C(SC(C[NH2+]CC3CC=CCO3)=C2)S1	REAL300018493983	0	35	0.0	-80.16	315.67	7.57	-72.59
CC(OC1=CC=C(Cl)C=C1C[NH2+]CC1CC=CCO1)C(=O)[O-]	REAL300018493984	0	42	0.0	-48.88	351.82	8.26	-40.62
O=C([O-])C1=CN2C(C[NH2+]CC3CC=CCO3)=CN=C2C(Br)=C1	REAL300018493985	0	38	0.0	-65.93	335.86	7.83	-58.10
O=C([O-])C1=CC=CC(C[NH2+]CC2CC=CCO2)=C1Br	REAL300018493986	0	35	0.0	-63.84	298.98	7.26	-56.58
O=C([O-])C1=CC(C[NH2+]CC2CC=CCO2)=CC(C(F)(F)F)=C1	REAL300018493987	0	38	0.0	-71.67	326.41	7.83	-63.84
O=C([O-])C1=CC(Br)=CN2C(C[NH2+]CC3CC=CCO3)=CN=C12	REAL300018493988	0	38	0.0	-86.61	335.93	8.04	-78.57
O=C([O-])C1(C2=CC=CC(Br)=C2)CC([NH2+]CC2CC=CCO2)C1	REAL300018493989	0	42	0.0	-51.76	350.37	9.02	-42.74
O=C([O-])C1=CC(Br)=CC(C[NH2+]CC2CC=CCO2)=C1	REAL300018493990	0	35	0.0	-67.98	308.72	7.48	-60.50
CC1(C)[C@@H]2C[C@H]([NH2+]CC3=CC=C(C4=CC=CC=C4C(=O)[O-])O3)C[C@@H]21	REAL300018493991	0	47	0.0	-63.57	365.64	11.92	-51.65
CC1(C)[C@@H]2C[C@H]([NH2+]CC3=CC=CC=C3OCC3=CC=C(C(=O)[O-])C=C3)C[C@@H]21	REAL300018493992	0	54	0.0	-73.35	419.07	12.73	-60.62
CC1(C)[C@@H]2C[C@H]([NH2+]CC3=CC=C(C4=CC=C(C(=O)[O-])C=C4)O3)C[C@@H]21	REAL300018493993	0	47	0.0	-80.93	369.39	11.26	-69.67
CC1(C)[C@@H]2C[C@H]([NH2+]CC3=CC=C(C4=CC=C(C(=O)[O-])C=C4)O3)C[C@@H]21	REAL300018493994	0	47	0.0	-80.93	369.39	11.26	-69.67
CC1(C)[C@@H]2C[C@H]([NH2+]CC3=CN(C4=CC=CC=C4)N=C3C(=O)[O-])C[C@@H]21	REAL300018493995	0	47	0.0	-50.95	363.99	10.61	-40.34
CC1=CC(C[NH2+][C@H]2C[C@@H]3[C@H](C2)C3(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300018493996	0	50	0.0	-80.38	382.24	11.11	-69.27
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+][C@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL300018493997	0	49	0.0	-70.30	372.49	9.08	-61.22
CC(OC1=CC=C(C[NH2+][C@H]2C[C@@H]3[C@H](C2)C3(C)C)C=C1)C(=O)[O-]	REAL300018493998	0	47	0.0	-76.67	357.94	10.25	-66.42
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+][C@H]2C[C@@H]3[C@H](C2)C3(C)C)C=C1	REAL300018493999	0	47	0.0	-74.92	367.79	9.39	-65.53
CC1(C)[C@@H]2C[C@H]([NH2+]C3CCCC(C(F)(F)C(=O)[O-])C3)C[C@@H]21	REAL300018494000	0	46	0.0	-57.03	328.61	9.68	-47.35
CC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1F	REAL300018500230	0	48	0.0	-34.78	356.02	11.04	-23.74
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC(Cl)=CC=C1[N+](=O)[O-]	REAL300018500232	0	47	0.0	-29.79	360.56	11.13	-18.66
CC1(C)CC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)CC(C)(C)C1	REAL300018500233	0	60	0.0	-34.59	403.29	11.63	-22.96
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCC2=CC(Br)=CC=C2C1	REAL300018500234	0	52	0.0	-39.83	385.27	12.31	-27.52
CC(CCC1=CNC2=CC=CC=C12)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500235	0	58	0.0	-35.86	416.73	12.37	-23.49
COC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(Cl)=C1OC	REAL300018500236	0	53	0.0	-32.03	402.02	9.99	-22.04
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(C2=CC=CS2)C=C1	REAL300018500237	0	52	0.0	-40.50	400.91	12.95	-27.55
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC2=CC=CC=C2S1	REAL300018500238	0	48	0.0	-48.45	371.27	11.85	-36.60
CC(C)OC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500239	0	55	0.0	-40.36	403.14	11.16	-29.20
CCCCCCCOC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500240	0	67	0.0	-39.56	492.39	14.49	-25.07
CC(C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018500241	0	66	0.0	-50.27	467.00	14.66	-35.61
CC1=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=CC=C1F	REAL300018500242	0	48	0.0	-38.66	356.35	11.00	-27.66
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=C2NC=CC2=CC=C1	REAL300018500243	0	49	0.0	-48.70	365.25	10.31	-38.39
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CSC([N+](=O)[O-])=C1	REAL300018500244	0	44	0.0	-61.44	353.92	10.11	-51.33
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC=C1N1CCOCC1	REAL300018500245	0	58	0.0	-30.46	408.26	9.64	-20.82
CC(C)CC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500246	0	57	0.0	-36.75	414.68	13.02	-23.73
CC1=CC=C(C2=CC=CC(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)=C2)C=C1	REAL300018500247	0	58	0.0	-38.97	429.16	14.42	-24.55
CC1=CC(C)=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500248	0	51	0.0	-34.72	372.11	11.65	-23.07
COC1=CC=C(Br)C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500249	0	49	0.0	-34.68	374.61	10.17	-24.51
COC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1[N+](=O)[O-]	REAL300018500250	0	51	0.0	-64.01	389.40	11.05	-52.96
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC(Cl)=CC(Cl)=C1	REAL300018500251	0	45	0.0	-37.22	362.76	11.34	-25.88
CC1=CC=CC(C)=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500252	0	51	0.0	-45.44	366.93	11.38	-34.06
CC1=CC=CC=C1C1=CC=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500253	0	58	0.0	-49.22	429.92	14.39	-34.83
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC(OC(F)F)=C1	REAL300018500254	0	49	0.0	-52.37	373.14	9.89	-42.48
CCOC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1OCC	REAL300018500255	0	59	0.0	-40.80	432.09	11.34	-29.46
CC(C)C1CCC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018500256	0	57	0.0	-35.21	370.64	11.24	-23.97
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300018500257	0	48	0.0	-55.87	385.77	11.72	-44.15
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(F)C=C1Br	REAL300018500258	0	45	0.0	-29.63	348.12	10.80	-18.83
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C2OC(F)(F)OC2=C1	REAL300018500259	0	48	0.0	-45.24	368.90	9.42	-35.82
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=NC2=CC=CC=C12	REAL300018500260	0	50	0.0	-38.36	362.53	10.44	-27.92
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC(OC(F)(F)F)=C1	REAL300018500261	0	49	0.0	-42.24	379.51	10.13	-32.11
CS(=O)(=O)C1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500262	0	51	0.0	-48.87	394.24	7.86	-41.01
COC1=CC=CC=C1C1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500263	0	59	0.0	-38.51	437.51	13.39	-25.12
CC(CCOCC1=CC=CC=C1)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500264	0	58	0.0	-50.05	424.54	11.69	-38.36
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CC(C2=CC=C(Cl)C=C2)C1	REAL300018500265	0	52	0.0	-37.56	383.15	12.26	-25.30
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1	REAL300018500266	0	55	0.0	-37.98	420.23	14.26	-23.72
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1	REAL300018500267	0	55	0.0	-38.20	420.24	14.25	-23.95
COC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C2=CC=CC=C12	REAL300018500268	0	55	0.0	-49.50	403.17	11.81	-37.69
CCC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)S1	REAL300018500269	0	48	0.0	-36.66	363.26	10.99	-25.67
CN1C2=CC=CC=C2N=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500270	0	51	0.0	-37.05	380.88	10.69	-26.36
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C2OCCC2=C1	REAL300018500271	0	50	0.0	-51.95	369.77	10.15	-41.80
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CSC(Br)=C1	REAL300018500272	0	42	0.0	-50.38	345.53	9.99	-40.39
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC=C1OCC1=CC=NC=C1	REAL300018500273	0	58	0.0	-40.65	438.46	11.91	-28.74
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC=C1OCC1=CC=CN=C1	REAL300018500274	0	58	0.0	-38.62	438.46	11.89	-26.73
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(N2CCCC2)N=C1	REAL300018500275	0	56	0.0	-51.44	407.80	10.22	-41.22
CS(=O)(=O)NC1=CC=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500276	0	53	0.0	-59.48	407.46	7.02	-52.46
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=C2C=CNC2=CC=C1	REAL300018500277	0	49	0.0	-37.92	364.69	10.36	-27.56
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C2C=CNC2=C1	REAL300018500278	0	49	0.0	-39.22	360.99	10.33	-28.89
CC(CC1=CC=CS1)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500279	0	48	0.0	-31.03	351.81	10.51	-20.52
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC2=C1OC(F)(F)O2	REAL300018500280	0	48	0.0	-48.44	373.10	9.43	-39.01
CC1=CC(F)=CC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500281	0	48	0.0	-35.71	347.00	10.80	-24.91
CC1(C)CCC2=CC(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)=CC=C2O1	REAL300018500282	0	59	0.0	-50.36	424.48	12.13	-38.23
CC(CC(C)(C)C1=CC=CC=C1)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500283	0	60	0.0	-35.90	404.93	12.86	-23.04
CN(C)C1=CC=CC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500284	0	53	0.0	-35.34	384.93	10.33	-25.01
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1	REAL300018500285	0	54	0.0	-43.01	402.74	11.97	-31.04
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1	REAL300018500286	0	54	0.0	-42.61	402.93	11.99	-30.62
C[NH+]1CCN(C2=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)C=C2)CC1	REAL300018500287	0	63	1.0	-71.37	441.75	11.39	-59.98
CN1CCN(C2=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)C=C2)CC1	REAL300018500287	1	62	0.0	-37.04	438.85	9.01	-28.03
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500288	0	61	0.0	-48.91	438.10	7.86	-41.05
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1	REAL300018500289	0	54	0.0	-40.63	410.85	8.79	-31.84
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCN(C2=CN=CC=N2)CC1	REAL300018500290	0	55	0.0	-42.88	390.71	7.87	-35.01
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1	REAL300018500291	0	60	0.0	-39.43	434.00	11.07	-28.36
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCN(CC2=CC=CC=C2Cl)CC1	REAL300018500292	0	60	0.0	-37.57	432.47	10.92	-26.65
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCN(CC2=CC=CC=N2)CC1	REAL300018500293	0	59	0.0	-40.02	412.51	8.57	-31.45
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1	REAL300018500294	0	52	0.0	-39.12	394.87	11.58	-27.54
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1	REAL300018500295	0	52	0.0	-38.72	405.19	12.03	-26.69
CC(C)(C)N1C=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=N1	REAL300018500296	0	54	0.0	-35.66	392.39	10.12	-25.54
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(OCC(F)(F)F)C=C1	REAL300018500297	0	52	0.0	-43.05	404.47	11.03	-32.02
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300018500298	0	65	1.0	-73.34	465.33	13.31	-60.03
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC(Cl)=CC=C1OC(F)F	REAL300018500299	0	49	0.0	-35.55	383.80	10.45	-25.10
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1	REAL300018500300	0	52	0.0	-40.49	413.87	13.62	-26.87
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CNN=C1C1=CC=C2OCOC2=C1	REAL300018500301	0	55	0.0	-46.48	408.92	8.83	-37.65
COC1=CC=CC(C2=NNC=C2C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500302	0	56	0.0	-40.97	400.33	9.01	-31.96
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CC(CSC(C)(C)C)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500407	0	54	0.0	-29.04	380.97	10.78	-18.26
CN(C)C1=NC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)N1C	REAL300018500408	0	53	0.0	-35.23	387.35	9.39	-25.84
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NC(C2=CC=CC=C2)=CN1	REAL300018500409	0	52	0.0	-46.51	388.22	10.64	-35.87
CC(C)COC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500410	0	58	0.0	-39.47	426.50	12.06	-27.41
COCCOC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500411	0	56	0.0	-42.11	418.52	9.83	-32.28
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500412	0	54	0.0	-29.33	390.91	12.30	-17.03
CC1(C)CCCC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C1	REAL300018500413	0	57	0.0	-34.51	384.67	11.51	-23.00
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1	REAL300018500414	0	49	0.0	-40.72	384.58	10.44	-30.28
CC1=CC(N(C)C)=CC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500415	0	56	0.0	-34.04	393.09	11.14	-22.90
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C2CCCC2=C1	REAL300018500416	0	52	0.0	-47.99	379.39	12.22	-35.77
CC1=CC=CC=C1CC(C)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500417	0	54	0.0	-36.12	378.70	11.97	-24.15
CC1=CC=CC(CC(C)[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500418	0	54	0.0	-32.89	390.44	12.30	-20.59
COC1=CC2=C(C=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1)OCO2	REAL300018500419	0	52	0.0	-40.67	387.81	8.34	-32.33
COC1=CC(Cl)=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1OC	REAL300018500420	0	53	0.0	-39.68	400.25	9.97	-29.71
COC1=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)SC=C1	REAL300018500421	0	46	0.0	-35.21	353.63	8.75	-26.46
CC(C)COC1=CC=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500422	0	58	0.0	-39.93	426.47	12.06	-27.87
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(F)C2=CC=CC=C12	REAL300018500423	0	51	0.0	-51.37	380.37	12.49	-38.88
C=CCOC1=C(Cl)C=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1OC	REAL300018500424	0	57	0.0	-43.56	443.10	11.66	-31.90
COC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1CN1C=CC=N1	REAL300018500425	0	59	0.0	-53.96	446.09	11.29	-42.67
CC(C)COC1=CC=CC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500426	0	58	0.0	-36.04	420.79	12.00	-24.04
CC1(C)CC2=CC=CC(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)=C2O1	REAL300018500427	0	56	0.0	-39.42	410.73	11.55	-27.87
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=C(Cl)C=NC=C1Cl	REAL300018500428	0	44	0.0	-43.85	357.33	9.37	-34.48
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NC2=C(CCCC2)S1	REAL300018500429	0	51	0.0	-30.93	377.82	10.08	-20.85
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=NC=C1Br	REAL300018500430	0	44	0.0	-41.27	345.18	9.10	-32.17
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=NC=C1Cl	REAL300018500431	0	44	0.0	-41.98	341.60	9.01	-32.97
CC(C)(C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1)N1CCOCC1	REAL300018500432	0	57	0.0	-35.13	383.32	7.26	-27.87
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC(F)=CC(Br)=C1	REAL300018500433	0	45	0.0	-38.77	357.33	10.98	-27.79
CC(CC1=CC=C(F)C=C1Cl)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500434	0	51	0.0	-32.46	388.33	12.09	-20.37
CN1C=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(C2=CC=CC=C2)=N1	REAL300018500435	0	55	0.0	-38.54	396.72	10.94	-27.60
CCC1=NC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=N1	REAL300018500436	0	49	0.0	-39.67	362.25	8.91	-30.76
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC(N2C=CC=N2)=C1	REAL300018500437	0	52	0.0	-51.45	392.29	11.51	-39.94
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(C(F)(F)F)C=C1[N+](=O)[O-]	REAL300018500438	0	50	0.0	-30.84	382.59	11.62	-19.22
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC2=CC=NC=C2C=C1	REAL300018500439	0	50	0.0	-42.57	374.51	10.81	-31.76
CC1=C(Br)SC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500440	0	45	0.0	-49.16	365.38	10.75	-38.41
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC2=NNC=C21	REAL300018500441	0	48	0.0	-55.30	360.00	9.01	-46.29
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC2=CNN=C21	REAL300018500442	0	48	0.0	-43.15	359.79	9.03	-34.12
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC2=CC(Br)=CC=C2O1	REAL300018500443	0	48	0.0	-40.57	378.47	11.46	-29.11
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CN=C2CCCN12	REAL300018500444	0	49	0.0	-35.44	355.31	9.90	-25.54
CS(=O)(=O)N1CCC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018500445	0	53	0.0	-43.49	379.15	5.84	-37.65
COC1=CC(F)=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500446	0	49	0.0	-38.92	365.55	9.67	-29.25
CC(CC1=CN=CC=N1)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500447	0	49	0.0	-33.20	352.07	7.69	-25.51
CC(C)(C)C1=NC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=N1	REAL300018500448	0	55	0.0	-40.40	401.25	10.25	-30.15
COC1=CC=CC=C1N1CCC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018500449	0	61	0.0	-38.75	421.35	9.88	-28.87
CC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(Cl)=C1	REAL300018500450	0	48	0.0	-28.52	360.45	11.33	-17.19
COC1=CC=C(OC(F)F)C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500451	0	53	0.0	-35.93	396.54	9.23	-26.70
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=C(Cl)C=CC=C1OC(F)F	REAL300018500452	0	49	0.0	-33.67	385.47	10.38	-23.29
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1	REAL300018500453	0	47	0.0	-48.80	374.21	11.38	-37.42
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CCC1=CC=CC(Cl)=C1	REAL300018500454	0	48	0.0	-40.31	367.87	11.59	-28.72
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCCC1C1=CC=CC=C1	REAL300018500455	0	55	0.0	-41.85	384.40	12.37	-29.48
CC1=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=CC=C1OC1=CC=CN=C1	REAL300018500456	0	58	0.0	-53.91	437.60	12.04	-41.87
CC1=CC=C(C2=NC=C(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)S2)C=C1	REAL300018500457	0	54	0.0	-39.52	419.94	12.04	-27.48
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC(Cl)=CC2=CC=CN=C21	REAL300018500458	0	50	0.0	-45.79	390.49	11.34	-34.45
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=C(Cl)C=CC2=CC=CN=C21	REAL300018500459	0	50	0.0	-33.02	382.33	11.22	-21.80
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(F)C2=CC=CN=C12	REAL300018500460	0	50	0.0	-31.32	374.64	10.87	-20.45
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC(F)=CC2=CC=CN=C21	REAL300018500461	0	50	0.0	-46.50	380.20	10.90	-35.60
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(Cl)C2=CC=CN=C12	REAL300018500462	0	50	0.0	-30.80	383.48	11.26	-19.54
CS(=O)C1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500463	0	50	0.0	-41.83	381.51	8.92	-32.91
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl	REAL300018500464	0	47	0.0	-35.13	367.27	11.34	-23.79
CC(C)CCN1C=CC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500465	0	58	0.0	-37.45	414.19	12.73	-24.72
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(C2=C(F)C=CC=C2F)O1	REAL300018500466	0	52	0.0	-38.85	408.28	12.40	-26.45
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)O1	REAL300018500467	0	55	0.0	-40.27	416.45	12.96	-27.31
CCC1=CC=C(C2=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)O2)C=C1	REAL300018500468	0	58	0.0	-36.85	436.66	13.67	-23.18
COC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(OC(F)F)=C1	REAL300018500469	0	53	0.0	-43.13	400.93	9.26	-33.87
CC(C)C1CC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)CCO1	REAL300018500470	0	55	0.0	-37.63	378.58	9.22	-28.41
CCN1C=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(C2=CC=CC=C2)=N1	REAL300018500471	0	58	0.0	-42.24	428.21	12.40	-29.84
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C2CCCCC2=C1	REAL300018500472	0	55	0.0	-47.75	396.58	12.80	-34.95
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCC(C2CCCCC2)CC1	REAL300018500473	0	64	0.0	-34.34	421.95	13.02	-21.32
CC(C)CC(C)CC(C)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500474	0	59	0.0	-47.61	404.66	11.82	-35.79
CC1=CC=C(C(C)C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500475	0	54	0.0	-51.58	391.13	12.27	-39.31
COC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1C(C)(C)C	REAL300018500476	0	61	0.0	-49.57	434.55	12.29	-37.28
COCC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)O1	REAL300018500477	0	49	0.0	-37.14	369.84	8.36	-28.78
CC(C)(C)OC1=CC=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500478	0	58	0.0	-48.94	414.29	11.45	-37.49
CC(C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1)C1CCCCC1	REAL300018500479	0	57	0.0	-35.02	385.56	11.72	-23.30
NS(=O)(=O)C1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500480	0	50	0.0	-45.60	383.48	5.29	-40.31
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCC2=CC=CC(Cl)=C2C1	REAL300018500481	0	52	0.0	-34.56	374.60	12.02	-22.54
CCOC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(C)=C1	REAL300018500482	0	55	0.0	-38.73	399.16	11.15	-27.58
COC1=CC(C)=CC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500483	0	52	0.0	-30.44	378.73	10.35	-20.09
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1CCC2=CC=CC=C2C1	REAL300018500484	0	55	0.0	-37.88	389.04	12.78	-25.10
NC1=C(Cl)C=C(Cl)C=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500485	0	47	0.0	-35.77	367.91	9.45	-26.32
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCC(C2=CC=C(F)C=C2)C1	REAL300018500486	0	55	0.0	-39.40	394.46	12.53	-26.87
COCC1=CSC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500487	0	49	0.0	-37.10	375.16	9.13	-27.97
CCCC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)S1	REAL300018500488	0	51	0.0	-34.35	388.62	11.80	-22.55
CC(C)N1C=CN=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500489	0	51	0.0	-33.56	374.47	10.14	-23.42
CC1=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=CC=C1[N+](=O)[O-]	REAL300018500490	0	50	0.0	-57.82	371.48	11.44	-46.38
CC1=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=CC=C1Br	REAL300018500491	0	48	0.0	-37.72	369.12	11.48	-26.24
COC1=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=CC=C1Cl	REAL300018500492	0	49	0.0	-53.80	379.41	10.16	-43.64
COC1=CC=CC(C)=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500493	0	52	0.0	-29.92	374.83	10.16	-19.76
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=C2OC=CC2=CC=C1	REAL300018500494	0	48	0.0	-41.64	360.85	10.67	-30.97
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NN(C2=CC=CC=C2)C=C1	REAL300018500495	0	52	0.0	-42.37	388.18	11.45	-30.92
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CN=C(C(F)(F)F)S1	REAL300018500496	0	44	0.0	-41.24	355.70	8.71	-32.53
CCC1=NN(C)C=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500497	0	51	0.0	-36.50	371.35	9.35	-27.15
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NN2CCCCC2=C1	REAL300018500498	0	52	0.0	-38.92	373.90	9.66	-29.26
CCC1=CC=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500499	0	51	0.0	-47.78	376.76	11.74	-36.04
COC1=NC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)S1	REAL300018500500	0	45	0.0	-39.02	347.15	5.90	-33.12
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CC2=CC=C(Cl)C=C2C1	REAL300018500501	0	49	0.0	-38.25	367.77	11.72	-26.53
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC2=C(C=N1)OCCO2	REAL300018500502	0	50	0.0	-40.25	368.72	7.69	-32.56
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CN=C2C=CC(Cl)=CN12	REAL300018500503	0	48	0.0	-51.75	377.44	11.25	-40.50
CC1=CC=CN2C(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)=CN=C12	REAL300018500504	0	51	0.0	-53.09	382.16	11.34	-41.75
CN1C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=CN=C1Cl	REAL300018500505	0	45	0.0	-36.41	345.63	9.19	-27.22
CN1C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=CN=C1Br	REAL300018500506	0	45	0.0	-36.18	349.92	9.22	-26.96
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300018500507	0	51	0.0	-49.40	388.61	10.22	-39.18
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC(C(F)(F)F)=NN1	REAL300018500508	0	45	0.0	-57.12	354.94	7.64	-49.48
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC2=C(F)C=CC=C2N1	REAL300018500509	0	49	0.0	-42.42	367.69	10.35	-32.07
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC2=CC=C(F)C=C2N1	REAL300018500510	0	49	0.0	-39.49	367.59	10.33	-29.16
CCOC1=CC=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=N1	REAL300018500511	0	51	0.0	-35.14	382.56	7.93	-27.21
CC1=C(Cl)C=CC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500512	0	48	0.0	-48.67	362.70	11.37	-37.30
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC2=CC=NC=C2S1	REAL300018500513	0	47	0.0	-52.31	366.00	10.06	-42.25
CC1=CC=CC2=NC=C(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)N21	REAL300018500514	0	51	0.0	-43.76	369.33	11.09	-32.67
CC(CCC1=NNC2=CC=CC=C21)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500515	0	57	0.0	-39.04	410.35	10.81	-28.23
C=CCCCCCC(C)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500516	0	57	0.0	-48.49	407.91	12.29	-36.20
CC1=CC(Cl)=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500517	0	48	0.0	-35.02	367.77	11.47	-23.55
COCC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500518	0	52	0.0	-36.87	384.36	10.06	-26.81
COCC(CC(C)(C)C)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500519	0	57	0.0	-34.42	388.68	9.92	-24.50
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC2=CC=CC(F)=C2N=C1	REAL300018500520	0	50	0.0	-41.08	377.05	10.74	-30.34
CC1=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=CC2=CC=CN=C12	REAL300018500521	0	53	0.0	-44.39	394.75	11.53	-32.86
CC(C)C1CCCC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C1	REAL300018500522	0	57	0.0	-36.49	377.78	11.52	-24.97
CCCOC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1C	REAL300018500523	0	58	0.0	-37.73	422.56	12.07	-25.66
COC1=C(C)C=NC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1C	REAL300018500524	0	54	0.0	-31.05	391.76	9.10	-21.95
COC1=CC2=CC=CC=C2C=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500525	0	55	0.0	-47.45	407.80	11.94	-35.51
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCCCC12CCCC2	REAL300018500526	0	58	0.0	-36.33	376.72	11.62	-24.71
CS(=O)(=O)C1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)S1	REAL300018500527	0	48	0.0	-48.72	382.75	7.00	-41.72
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=C2N=CC(Br)=CN2N=C1	REAL300018500528	0	47	0.0	-33.68	373.53	9.84	-23.84
CC(C)(C)C1=CC=C(C2=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)O2)C=C1	REAL300018500529	0	64	0.0	-39.81	465.66	14.54	-25.27
NC1=C(F)C=CC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500530	0	47	0.0	-49.30	349.86	8.43	-40.87
CC1CC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)CCN1CC1=CC=CC=C1	REAL300018500531	0	63	0.0	-38.14	434.24	11.11	-27.03
CC1CC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300018500531	1	64	1.0	-72.33	438.72	13.23	-59.10
CC1CC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)CC[N@H+]1CC1=CC=CC=C1	REAL300018500531	1	64	1.0	-87.65	444.32	13.61	-74.04
CCC(C)CN(C)C1=CC=C(F)C=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500532	0	65	0.0	-32.12	441.93	13.57	-18.55
CCCCCN(C)C1=CC=C(F)C=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500533	0	65	0.0	-33.41	461.28	13.11	-20.30
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(C(F)F)C=C1	REAL300018500534	0	48	0.0	-40.82	365.71	11.21	-29.61
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC2=CC(Cl)=CN=C2O1	REAL300018500535	0	47	0.0	-45.95	368.72	8.30	-37.65
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC2=C1CCC2	REAL300018500536	0	52	0.0	-34.04	371.98	12.10	-21.94
CN1C=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C([N+](=O)[O-])=N1	REAL300018500537	0	47	0.0	-34.68	353.95	9.59	-25.09
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NC(Cl)=CS1	REAL300018500538	0	41	0.0	-43.35	335.39	7.89	-35.46
COC1=NSC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500539	0	45	0.0	-52.18	351.19	6.23	-45.95
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CN=C2C=CC(Br)=CN12	REAL300018500540	0	48	0.0	-51.61	382.00	11.35	-40.26
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NC=CC2=CC=CC=C21	REAL300018500541	0	50	0.0	-30.98	367.03	10.61	-20.37
COC1=CC=CC(Cl)=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500542	0	49	0.0	-31.99	375.72	10.11	-21.88
CC1=NC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)N1C1=CC=CC=C1	REAL300018500543	0	55	0.0	-33.70	408.67	12.58	-21.12
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500544	0	63	0.0	-38.02	462.21	15.01	-23.01
CCCN1N=C(C)C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1C	REAL300018500545	0	57	0.0	-33.79	413.07	10.67	-23.12
CCN(CC)C1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1F	REAL300018500546	0	59	0.0	-39.21	432.81	11.39	-27.82
CCOC1CC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C12CCCC2	REAL300018500547	0	59	0.0	-29.84	403.50	11.04	-18.80
COC1=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C(SC)C=C1OC	REAL300018500548	0	57	0.0	-40.15	427.89	10.46	-29.69
CN(C)C1=CC=C(N2CCC([NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)CC2)C=C1	REAL300018500549	0	65	0.0	-37.59	444.76	10.76	-26.83
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500550	0	56	0.0	-31.40	402.13	12.76	-18.64
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCCC12CCCC2	REAL300018500551	0	55	0.0	-31.12	359.96	11.55	-19.57
CCCC(C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1)C1=CC=CC=C1	REAL300018500552	0	57	0.0	-36.15	406.19	13.05	-23.10
CC1CC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)CC(C2=CC=CC=C2)C1	REAL300018500553	0	61	0.0	-37.72	424.85	13.62	-24.10
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CN=C(C2CC2)O1	REAL300018500554	0	48	0.0	-39.27	358.02	7.63	-31.64
CC(C)OC1=CC=C(F)C=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500555	0	55	0.0	-32.91	399.87	11.18	-21.73
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NC2=CC=C(F)C=C2S1	REAL300018500556	0	47	0.0	-33.61	367.38	9.84	-23.77
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC(F)=CC=C1OC(F)F	REAL300018500557	0	49	0.0	-36.31	373.47	10.02	-26.29
COC1=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=CC2=CC=CC=C21	REAL300018500558	0	55	0.0	-51.73	408.36	11.92	-39.81
CCOC1=CN=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500559	0	51	0.0	-37.91	375.58	8.73	-29.18
CCOC1=CC(F)=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500560	0	52	0.0	-38.52	387.41	10.59	-27.93
COC1=CC=C(C(C)C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500561	0	55	0.0	-38.54	399.12	10.93	-27.61
CN1N=C(C2CC2)C=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500562	0	52	0.0	-43.71	385.83	9.98	-33.73
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CC[N@@H+]2CCCC2C1	REAL300018500563	0	55	1.0	-70.69	368.45	10.47	-60.22
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CC[N@H+]2CCCC2C1	REAL300018500563	1	55	1.0	-80.40	374.35	10.65	-69.75
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCC2(CCCCC2)CC1	REAL300018500564	0	61	0.0	-35.17	395.90	11.98	-23.19
CC([NH2+][C@@H](CC(=O)[O-])CC1CCCCC1)C(C)C1=CC=CC=C1	REAL300018500565	0	54	0.0	-35.27	379.08	11.80	-23.47
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CC2=C(C1)C1=CC=CC=C1N2	REAL300018500566	0	53	0.0	-37.47	376.19	11.21	-26.26
CC1CN(CC2=CC=CC=C2)CC1[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500567	0	60	0.0	-36.54	418.15	10.10	-26.44
COC1=CC=CC2=C(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)C=CC=C12	REAL300018500568	0	55	0.0	-49.51	403.21	11.81	-37.70
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=NN1CC1CC1	REAL300018500569	0	52	0.0	-41.10	384.06	10.34	-30.76
CC(CCC1=CC=CN=C1)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500570	0	53	0.0	-39.24	378.08	10.42	-28.82
CC(C)C1=CC=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500571	0	54	0.0	-47.70	394.10	12.23	-35.47
NS(=O)(=O)C1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)O1	REAL300018500572	0	47	0.0	-49.62	366.71	3.46	-46.16
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1	REAL300018500573	0	56	0.0	-38.45	401.70	13.10	-25.35
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCC2(CCOCC2)CC1	REAL300018500574	0	59	0.0	-39.87	389.62	9.53	-30.34
COC1=CN=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1C	REAL300018500575	0	51	0.0	-36.73	364.45	8.28	-28.45
NC1=C(Cl)C=CC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500576	0	47	0.0	-48.35	358.78	8.92	-39.43
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CCC1=CC=C(F)C=C1Cl	REAL300018500577	0	48	0.0	-41.95	370.97	11.58	-30.37
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC2=CN=CC=C2O1	REAL300018500578	0	47	0.0	-42.96	351.91	9.12	-33.84
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(C(F)(F)F)S1	REAL300018500579	0	45	0.0	-51.81	364.74	10.62	-41.19
CC1=C2C=C(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)NC2=CC=C1	REAL300018500580	0	52	0.0	-38.98	382.47	10.88	-28.10
CCOC1CCC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018500581	0	55	0.0	-34.89	378.72	9.39	-25.50
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CSC(C(F)(F)F)=C1	REAL300018500582	0	45	0.0	-53.70	364.49	10.45	-43.25
CCCOC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(C)=C1	REAL300018500583	0	58	0.0	-34.40	413.43	11.77	-22.63
COC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1OC1CC1	REAL300018500584	0	57	0.0	-43.56	423.49	11.19	-32.37
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCC2(CCCC2)CC1	REAL300018500585	0	58	0.0	-39.66	383.62	11.45	-28.21
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(C(F)F)N=C1	REAL300018500586	0	47	0.0	-55.08	361.89	9.43	-45.65
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCC2=CC=CC=C2CC1	REAL300018500587	0	55	0.0	-38.09	377.70	12.03	-26.06
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NC=C(Br)S1	REAL300018500588	0	41	0.0	-40.19	340.10	8.20	-31.99
CCC1(C)CCC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018500589	0	57	0.0	-35.55	372.54	10.79	-24.76
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCCC2=CC=CC=C2C1	REAL300018500590	0	55	0.0	-31.93	369.59	11.92	-20.01
CN1C=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(C(F)F)=N1	REAL300018500591	0	48	0.0	-31.28	359.44	8.88	-22.40
CC([NH2+][C@@H](CC(=O)[O-])CC1CCCCC1)C1CCCCCC1	REAL300018500592	0	57	0.0	-35.10	370.21	11.33	-23.77
CC([NH2+][C@@H](CC(=O)[O-])CC1CCCCC1)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018500593	0	57	0.0	-30.27	412.53	12.55	-17.72
CCC1(CC)CCC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018500594	0	60	0.0	-38.03	391.65	11.29	-26.74
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC2=C1CCOC2	REAL300018500595	0	53	0.0	-34.95	372.88	10.16	-24.79
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1CC1C1=CC=C(F)C=C1	REAL300018500596	0	52	0.0	-39.68	383.74	12.27	-27.41
CC(CC1=COC2=CC=CC=C12)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500597	0	54	0.0	-34.88	395.38	12.02	-22.86
NS(=O)(=O)C1=CC=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500598	0	50	0.0	-58.42	388.11	5.26	-53.16
CCCN1N=CC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500599	0	51	0.0	-41.55	374.26	9.59	-31.96
CC1=CC=C2C=C(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)NC2=C1	REAL300018500600	0	52	0.0	-36.87	382.56	10.92	-25.95
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=C2CCCN2N=C1	REAL300018500601	0	49	0.0	-38.40	360.01	8.94	-29.46
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NN2CCCC2=C1	REAL300018500602	0	49	0.0	-35.99	360.07	8.85	-27.14
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NC=C(C(F)(F)F)S1	REAL300018500603	0	44	0.0	-33.71	354.65	8.65	-25.06
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC(F)=C1OC(F)F	REAL300018500604	0	49	0.0	-50.61	378.20	10.01	-40.60
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500605	0	53	0.0	-41.95	393.01	11.99	-29.96
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCCCC(C2=CC=CC=C2)C1	REAL300018500606	0	61	0.0	-40.98	418.73	13.28	-27.70
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC2=CC=CN=C2O1	REAL300018500607	0	47	0.0	-47.20	351.94	7.80	-39.40
CC1=CC(C2=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)C=C2)=CC(C)=C1	REAL300018500608	0	61	0.0	-37.51	446.32	15.07	-22.44
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCCC1C1=CC=C(Cl)C=C1	REAL300018500609	0	55	0.0	-43.09	401.13	12.89	-30.20
CC1=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=CC=C1N1C=NC=N1	REAL300018500610	0	54	0.0	-58.84	408.22	13.84	-45.00
CCC1CCCC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018500611	0	57	0.0	-35.99	382.38	11.29	-24.70
CC1(C)CCCC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018500612	0	57	0.0	-35.25	372.76	10.91	-24.34
CC(C)(C)C1CCCC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018500613	0	63	0.0	-35.38	413.08	12.17	-23.21
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC2=CC(F)=CC=C2O1	REAL300018500614	0	48	0.0	-41.08	363.59	10.92	-30.16
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(OCC(F)F)C=C1	REAL300018500615	0	52	0.0	-45.40	397.91	10.88	-34.52
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC2=C(C=C1OC(F)F)OCO2	REAL300018500616	0	52	0.0	-43.49	397.57	8.62	-34.87
COC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(Br)=C1	REAL300018500617	0	49	0.0	-29.30	371.18	10.02	-19.28
COCC1=CC=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500618	0	52	0.0	-50.08	388.94	10.03	-40.05
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500619	0	55	0.0	-37.43	421.53	12.53	-24.90
CN(C)CC1=NC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=CS1	REAL300018500620	0	52	0.0	-39.98	390.51	6.82	-33.16
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(SC2=CC=CC=C2)C=C1	REAL300018500621	0	56	0.0	-38.59	429.43	14.41	-24.18
CC1=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C(OC(F)F)C=C1C	REAL300018500622	0	55	0.0	-34.06	405.88	11.15	-22.91
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500623	0	62	0.0	-51.36	432.72	11.20	-40.16
CC1=CC=C(CC[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500624	0	51	0.0	-37.78	376.42	11.80	-25.98
COC1=CC(C)=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1OC	REAL300018500625	0	56	0.0	-38.32	399.30	9.92	-28.40
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC=C1C1CC1	REAL300018500626	0	52	0.0	-32.03	368.65	12.10	-19.93
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC(Cl)=CC(Cl)=C1[N+](=O)[O-]	REAL300018500627	0	47	0.0	-48.58	390.43	12.43	-36.15
CC1=C(Br)C=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)S1	REAL300018500628	0	45	0.0	-48.20	365.43	10.77	-37.43
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CCC1=CC=C(F)C=C1F	REAL300018500629	0	48	0.0	-43.42	362.67	11.21	-32.21
CC1=CC(C)=CC(CC[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500630	0	54	0.0	-36.80	393.63	12.43	-24.37
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CNN=C1C1=CC=CC(Cl)=C1	REAL300018500631	0	52	0.0	-36.08	387.28	10.23	-25.85
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCCCC1C1=CC=CC=C1Cl	REAL300018500632	0	58	0.0	-34.24	413.43	13.26	-20.98
COC1=CC=C(CC(C)[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(C)=C1OC	REAL300018500633	0	62	0.0	-40.75	442.47	11.10	-29.65
COC1=CC=C(N2C=C(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)C=N2)C=C1	REAL300018500634	0	56	0.0	-46.28	421.84	10.84	-35.44
CC(CCC1=CSC=C1)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500635	0	51	0.0	-38.06	380.14	11.39	-26.67
COCCC1=CC=C(OCC(C)[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500636	0	62	0.0	-33.48	448.81	10.93	-22.55
CCC(CC1=CC=C(Br)C=C1)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500637	0	54	0.0	-46.74	395.27	12.62	-34.12
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500638	0	55	0.0	-39.23	417.93	12.71	-26.52
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=C(F)C=NC=C1Br	REAL300018500639	0	44	0.0	-44.68	352.58	9.07	-35.61
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1	REAL300018500640	0	58	0.0	-38.68	415.85	13.77	-24.91
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCCC1C1=CC=C(C(F)(F)F)C=C1	REAL300018500641	0	58	0.0	-40.23	420.19	13.82	-26.41
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CNN=C1C1=CSC=C1	REAL300018500642	0	49	0.0	-31.54	367.86	9.10	-22.44
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC(C2=CC=CC=N2)=NN1	REAL300018500643	0	51	0.0	-54.10	390.06	8.54	-45.56
CC(CC1=CN(C)N=C1)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500644	0	51	0.0	-34.23	364.47	9.15	-25.08
CN1N=CC2=CC(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)=CN=C21	REAL300018500645	0	50	0.0	-48.27	377.82	9.47	-38.80
CC(CCC1=CC=C(F)C=C1F)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500646	0	54	0.0	-38.56	402.04	12.56	-26.00
CC(C)SC1=CC=CC(Cl)=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500647	0	55	0.0	-31.26	422.68	13.03	-18.23
C[N@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500648	0	66	1.0	-84.94	446.41	14.12	-70.82
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500648	1	66	1.0	-87.67	453.75	14.30	-73.37
CN(CC1=CC=CC=C1)CC(C)(C)C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500648	1	65	0.0	-35.05	451.03	12.44	-22.61
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500649	0	57	0.0	-35.29	393.45	12.13	-23.16
COCC(CC1CCOCC1)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500650	0	59	0.0	-38.38	411.69	8.71	-29.67
CN1C=C(CCC[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=N1	REAL300018500651	0	51	0.0	-39.42	375.12	9.67	-29.75
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCCC1C1=CC=CC=C1Cl	REAL300018500652	0	55	0.0	-32.97	405.36	13.03	-19.94
CN1CCN(C2=NC=C(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)C=N2)CC1	REAL300018500653	0	60	0.0	-44.23	436.91	8.63	-35.60
C[NH+]1CCN(C2=NC=C(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)C=N2)CC1	REAL300018500653	1	61	1.0	-94.86	440.14	10.95	-83.91
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CC=C(C2=CC=C(Cl)C=C2)CC1	REAL300018500654	0	56	0.0	-37.89	412.01	13.55	-24.34
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=C(C2CC2)N(C2=CC=CC=C2)N=N1	REAL300018500655	0	58	0.0	-31.37	427.59	11.77	-19.60
CN1C2=CC=C(C(F)(F)F)C=C2N=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500656	0	54	0.0	-47.42	413.43	11.62	-35.80
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCCC1C1=CC=CC(C(F)(F)F)=C1	REAL300018500657	0	58	0.0	-38.21	411.52	13.69	-24.52
CC1CCC2=C(C1)SC(C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1)=N2	REAL300018500658	0	54	0.0	-30.80	398.62	10.69	-20.11
CCC1=CN=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)S1	REAL300018500659	0	47	0.0	-39.02	361.81	9.05	-29.97
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC=C1N1CCCCC1	REAL300018500660	0	60	0.0	-35.02	424.65	12.23	-22.79
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCC2COCCC2C1	REAL300018500661	0	56	0.0	-36.95	372.32	9.70	-27.25
CC1(C)CC2(CC([NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)C2)CO1	REAL300018500662	0	56	0.0	-37.98	386.67	9.54	-28.44
CC1CC2(CC([NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)C2)CO1	REAL300018500663	0	53	0.0	-37.51	366.25	8.87	-28.64
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCOC2=CC=CC=C2C1	REAL300018500664	0	53	0.0	-37.06	377.88	10.60	-26.46
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCCC2=C(C=CS2)C1	REAL300018500665	0	52	0.0	-32.48	364.33	11.06	-21.42
CN1C=NC2=CC=CC(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)=C21	REAL300018500666	0	51	0.0	-41.18	368.59	11.43	-29.75
COC1=CC=C(C)C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500667	0	52	0.0	-36.81	370.00	10.02	-26.79
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NOC(C2CCC2)=C1	REAL300018500668	0	51	0.0	-40.46	374.45	10.57	-29.89
CC1(C2=CC(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)=NO2)CC1	REAL300018500669	0	51	0.0	-40.09	376.88	10.47	-29.62
CCC1=CC=CC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500670	0	51	0.0	-32.70	359.48	11.41	-21.29
CC1=CC(F)=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500671	0	48	0.0	-35.55	357.45	11.03	-24.52
CC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(C)=C1C	REAL300018500672	0	54	0.0	-35.76	382.55	12.04	-23.72
CC(C)(C)C1=CC=CC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500673	0	57	0.0	-33.68	390.90	12.26	-21.42
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CN=C2CCCCCN12	REAL300018500674	0	55	0.0	-33.54	385.32	10.71	-22.83
COC1=CC=C2SC(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)=CC2=C1	REAL300018500675	0	52	0.0	-50.04	400.81	11.13	-38.91
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CON=C1C1CC1	REAL300018500676	0	48	0.0	-36.85	355.04	9.84	-27.01
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC(C2=CC=CC=C2)=NO1	REAL300018500677	0	51	0.0	-41.86	388.58	11.49	-30.37
CCN1CCC2=CC(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)=CC=C21	REAL300018500678	0	57	0.0	-49.62	413.18	10.93	-38.69
CC1(C)CC2(CO1)CCC([NH2+][C@@H](CC(=O)[O-])CC1CCCCC1)CC2	REAL300018500679	0	62	0.0	-36.95	410.20	10.32	-26.63
CSC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1Cl	REAL300018500680	0	49	0.0	-41.67	384.52	11.79	-29.88
CC1=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=CC=C1C1CC1	REAL300018500681	0	55	0.0	-48.00	400.30	12.94	-35.06
COC1=CC=CC2=C1CCCC([NH2+][C@@H](CC(=O)[O-])CC1CCCCC1)C2	REAL300018500682	0	59	0.0	-35.34	412.53	11.74	-23.60
CCOC1=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=CC=N1	REAL300018500683	0	51	0.0	-37.31	378.57	7.94	-29.37
CC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1C1CC1	REAL300018500684	0	55	0.0	-36.89	399.95	12.96	-23.93
CC1=NN(C2=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)C(C)=C2)C=C1	REAL300018500685	0	58	0.0	-37.83	420.86	12.51	-25.32
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(C(F)(F)C(F)(F)F)C=C1	REAL300018500686	0	51	0.0	-41.80	404.74	12.21	-29.59
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500687	0	55	0.0	-36.89	416.06	12.43	-24.46
CC1=NN(C2=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)C=C2)C=C1Cl	REAL300018500688	0	55	0.0	-45.92	430.45	12.63	-33.29
CC(C)CC1CCCC1[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500689	0	57	0.0	-32.34	378.05	11.89	-20.45
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CN=C(C2CCOCC2)O1	REAL300018500690	0	55	0.0	-40.88	405.90	6.79	-34.09
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NOC(C2CC2)=C1	REAL300018500691	0	48	0.0	-40.45	357.88	10.05	-30.40
CC1OC2=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)C=C2C1C	REAL300018500692	0	56	0.0	-51.08	407.27	11.41	-39.67
CC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1OC(F)F	REAL300018500693	0	52	0.0	-34.14	388.97	10.62	-23.52
CC(C)C1=CC=C(O)C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500694	0	55	0.0	-35.95	397.37	9.62	-26.33
CC1=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)NN=C1C(F)(F)F	REAL300018500695	0	48	0.0	-39.82	364.00	8.16	-31.66
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCC2(CCC2)CC1	REAL300018500696	0	55	0.0	-39.53	369.34	10.97	-28.56
CC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1O	REAL300018500697	0	49	0.0	-36.28	360.72	8.20	-28.08
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NC(C2CC2)=CS1	REAL300018500698	0	48	0.0	-30.96	365.13	9.56	-21.40
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CN(CC2CC2)N=N1	REAL300018500699	0	51	0.0	-48.07	378.83	9.22	-38.85
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C2CCOC2=C1	REAL300018500700	0	50	0.0	-35.67	365.48	10.14	-25.53
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NC2=C(CCCC2)N1	REAL300018500701	0	52	0.0	-35.84	376.49	9.41	-26.43
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C2COCCC2=C1	REAL300018500702	0	53	0.0	-50.65	387.59	10.40	-40.25
CC1=CC=CC(F)=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500703	0	48	0.0	-39.20	355.05	10.92	-28.28
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC=C1C1CCC1	REAL300018500704	0	55	0.0	-36.18	392.90	12.78	-23.40
CN1C=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(C2CCOCC2)=N1	REAL300018500705	0	59	0.0	-42.86	431.33	9.48	-33.38
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1	REAL300018500706	0	53	0.0	-42.35	393.94	10.16	-32.19
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CC(COCC2=CC=CC=C2)C1	REAL300018500707	0	59	0.0	-39.81	435.46	12.26	-27.55
CSC1=CC=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500708	0	49	0.0	-49.57	374.10	11.32	-38.25
CC(C)(C)N1N=CC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500709	0	54	0.0	-33.17	370.52	9.66	-23.51
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CCC2=CC(Cl)=CC=C2C1	REAL300018500710	0	52	0.0	-39.83	380.70	12.21	-27.62
CC(C)C1=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)N(C)N=C1	REAL300018500711	0	54	0.0	-39.16	395.66	9.81	-29.35
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CC(C2=CC=CC=C2Br)C1	REAL300018500712	0	52	0.0	-33.90	381.67	12.23	-21.67
CCC([NH2+][C@@H](CC(=O)[O-])CC1CCCCC1)C(C)CC1=CC=CC=C1	REAL300018500713	0	60	0.0	-35.26	401.78	12.83	-22.43
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(CC2CC2)S1	REAL300018500714	0	52	0.0	-35.94	394.50	12.58	-23.36
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(OC2CC2)C=C1	REAL300018500715	0	53	0.0	-38.34	390.01	11.28	-27.06
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(OC(F)(F)F)C=C1F	REAL300018500716	0	49	0.0	-31.86	380.75	10.13	-21.73
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300018500717	0	51	0.0	-53.10	405.08	12.19	-40.91
CC1=NC=CN1C1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(C)=C1	REAL300018500718	0	58	0.0	-44.38	427.54	13.39	-30.99
CC1=C(C)N(C2=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)C=C2)C=N1	REAL300018500719	0	58	0.0	-46.03	431.27	13.95	-32.08
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1	REAL300018500720	0	59	0.0	-37.26	427.94	14.36	-22.90
C[NH+](C)CCC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500721	0	60	1.0	-72.17	430.13	13.08	-59.09
CC1=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)OC2=CC=C(F)C=C12	REAL300018500722	0	51	0.0	-39.83	382.18	11.50	-28.33
CC(CC1=CC=C(Cl)C=C1F)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500723	0	51	0.0	-32.51	391.56	12.21	-20.30
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500724	0	55	0.0	-38.88	409.37	11.45	-27.43
CCCN1C=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=N1	REAL300018500725	0	51	0.0	-34.81	379.44	9.68	-25.13
CC(C)N1C=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=N1	REAL300018500726	0	51	0.0	-38.97	372.37	9.42	-29.55
CC(C)(C)C1=CN=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500727	0	56	0.0	-35.39	400.70	10.82	-24.57
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NN(CC(F)(F)F)C=C1	REAL300018500728	0	48	0.0	-44.46	371.58	9.40	-35.06
CN1C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=NC2=C1CCCC2	REAL300018500729	0	55	0.0	-34.50	397.20	11.01	-23.49
CN1C=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(C(F)(F)F)=N1	REAL300018500730	0	48	0.0	-31.70	361.94	8.89	-22.81
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC2=CC=CC=C2C=N1	REAL300018500731	0	50	0.0	-39.61	370.46	10.75	-28.86
COC1=NC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=CC=C1C	REAL300018500732	0	51	0.0	-35.12	380.83	7.73	-27.39
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC(C(F)F)=C1F	REAL300018500733	0	48	0.0	-52.41	372.47	11.26	-41.15
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC2=C1COCC2	REAL300018500734	0	53	0.0	-33.85	372.81	10.21	-23.64
CCOC1=CC=C(Cl)C=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500735	0	52	0.0	-32.73	393.88	11.03	-21.70
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CNN=C1C1=CC=CC(F)=C1	REAL300018500736	0	52	0.0	-36.61	377.02	9.78	-26.83
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC2=C(CCCC2)O1	REAL300018500737	0	52	0.0	-37.13	373.59	11.14	-25.99
CCC(C)N1N=CC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500738	0	54	0.0	-35.49	390.95	10.06	-25.43
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CN(C2CCCCC2)N=C1	REAL300018500739	0	58	0.0	-39.59	413.95	11.37	-28.22
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CC2CCCCC2C1	REAL300018500740	0	55	0.0	-31.84	364.52	11.22	-20.62
COC1=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=CC=C1C(C)(C)C	REAL300018500741	0	61	0.0	-44.47	430.15	12.20	-32.27
CN1C=C(Br)N=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500742	0	45	0.0	-30.98	350.66	9.19	-21.79
COC1=CC(C)=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=N1	REAL300018500743	0	51	0.0	-50.96	376.10	7.63	-43.33
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NC2=CC=CC=C2S1	REAL300018500744	0	47	0.0	-32.95	360.96	9.78	-23.17
COC1=CC=CC(C2CC([NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)C2)=C1	REAL300018500745	0	56	0.0	-36.10	393.32	11.02	-25.08
CC1=NOC(C2CC([NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)C2)=N1	REAL300018500746	0	50	0.0	-39.47	361.69	7.48	-31.99
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CC(C2CCOCC2)C1	REAL300018500747	0	56	0.0	-37.83	394.85	10.07	-27.76
CCCN1C=NC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500748	0	51	0.0	-48.61	368.81	11.09	-37.52
CC1=CC(C)=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(C)=C1Br	REAL300018500749	0	54	0.0	-32.24	395.50	12.31	-19.93
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC=CC1=CC=C2OCOC2=C1	REAL300018500750	0	52	0.0	-40.10	386.40	10.28	-29.82
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(CC2CCC2)C=C1	REAL300018500751	0	58	0.0	-34.82	420.41	13.85	-20.97
COC1=CC=C(CC(C)[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(C)=C1	REAL300018500752	0	58	0.0	-39.49	408.19	11.25	-28.24
CCC1=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=NN1CC	REAL300018500753	0	54	0.0	-37.97	385.98	10.14	-27.83
CC1=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(C(F)(F)F)=CO1	REAL300018500754	0	48	0.0	-31.80	373.00	10.11	-21.69
CC(F)(F)C1=CC=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500755	0	51	0.0	-51.01	387.09	11.83	-39.18
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(C2=CSC=C2)N=C1	REAL300018500756	0	51	0.0	-44.27	396.45	11.12	-33.15
CN1C=C(C2=NNC=C2C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=N1	REAL300018500757	0	52	0.0	-32.17	382.44	7.98	-24.19
COC1=CC=C(CCC(C)[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(C)=C1	REAL300018500758	0	61	0.0	-39.38	428.11	11.97	-27.41
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CC2CCCCCC2C1	REAL300018500759	0	58	0.0	-32.14	373.84	11.57	-20.57
CC1CCC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)CC2=CC=CC=C21	REAL300018500760	0	58	0.0	-42.20	393.58	12.34	-29.86
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(C2=CSC=C2)C=C1	REAL300018500761	0	52	0.0	-39.24	399.11	12.76	-26.48
CCOC1=CC(CCC(C)[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=CC=C1O	REAL300018500762	0	62	0.0	-42.79	444.18	10.19	-32.60
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC2=CC(Cl)=CC=C21	REAL300018500763	0	51	0.0	-34.91	383.73	12.82	-22.09
COC1=C(C)C(C)=C(OC)C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1C	REAL300018500764	0	62	0.0	-32.30	441.90	10.93	-21.37
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC=C1OC1CCCCC1	REAL300018500765	0	62	0.0	-30.08	437.53	13.10	-16.98
C=CCC1=CC=CC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500766	0	52	0.0	-32.27	373.05	11.99	-20.28
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC=C1COC1CCCCC1	REAL300018500767	0	65	0.0	-38.27	462.75	13.79	-24.48
COC1=CC=CC(OC2=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)C=C2)=C1	REAL300018500768	0	60	0.0	-41.14	448.32	12.50	-28.64
COC1=CC=CC=C1OC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500769	0	60	0.0	-41.81	448.06	13.08	-28.73
COCC1=CC=CC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500770	0	52	0.0	-35.20	373.70	10.06	-25.14
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC=C1CC1=CC=C(Cl)C=C1	REAL300018500771	0	58	0.0	-38.55	440.12	15.22	-23.33
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC(SC(F)(F)F)=C1	REAL300018500772	0	49	0.0	-41.89	389.91	11.79	-30.10
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C2CCOCC2=C1	REAL300018500773	0	53	0.0	-50.67	387.59	10.40	-40.27
CC1=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)SC2=CC(F)=CC=C12	REAL300018500774	0	51	0.0	-36.18	393.96	12.46	-23.72
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC(C2=CC=NC=C2)=NN1	REAL300018500775	0	51	0.0	-46.81	388.13	8.51	-38.30
COC1=CC=C(F)C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1OC	REAL300018500776	0	53	0.0	-35.66	397.82	9.62	-26.04
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC=CC1=CC=NC=C1	REAL300018500777	0	48	0.0	-55.95	359.94	9.86	-46.09
CCN1C=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(C2CC2)=N1	REAL300018500778	0	55	0.0	-41.88	409.91	11.18	-30.70
CCC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)N=C1	REAL300018500779	0	50	0.0	-39.38	367.19	9.92	-29.46
COC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1OCCO	REAL300018500780	0	57	0.0	-43.28	421.61	7.33	-35.95
CN1C=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(C2=CC=NN2C)=N1	REAL300018500781	0	55	0.0	-37.66	414.47	9.16	-28.50
CC(C)(C)C1=NOC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500782	0	53	0.0	-41.45	374.57	9.99	-31.46
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC2=CN=CC=C2C=C1	REAL300018500783	0	50	0.0	-54.61	374.88	10.79	-43.82
CC1=CC2=CC=CC(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)=C2O1	REAL300018500784	0	51	0.0	-47.64	383.11	11.46	-36.18
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=CC(F)=C1C(F)(F)F	REAL300018500785	0	48	0.0	-47.54	363.42	11.22	-36.32
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=C(F)C=CC=C1OCC(F)(F)F	REAL300018500786	0	52	0.0	-37.35	408.41	11.10	-26.25
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CON=C1C1CCC1	REAL300018500787	0	51	0.0	-37.01	372.04	10.34	-26.67
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(C(F)(F)F)C=C1F	REAL300018500788	0	48	0.0	-32.38	373.49	11.36	-21.02
CC(C)OC1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1F	REAL300018500789	0	55	0.0	-43.64	404.84	11.26	-32.38
CC1=NN(C2CCCC2)C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500790	0	58	0.0	-42.14	421.61	11.42	-30.72
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=NN1CC(F)F	REAL300018500791	0	48	0.0	-46.20	365.89	9.09	-37.11
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC2=C[NH+]=CC=C2N1	REAL300018500792	0	49	1.0	-72.40	359.35	8.98	-63.42
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CN(C2=CC=CC(F)=C2)N=C1	REAL300018500793	0	52	0.0	-40.22	394.53	11.60	-28.62
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NN(C2CCC2)C=C1	REAL300018500794	0	52	0.0	-39.09	377.52	10.01	-29.08
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NN(CC(F)F)C=C1	REAL300018500795	0	48	0.0	-40.76	366.69	9.20	-31.56
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NN(C2CC2(F)F)C=C1	REAL300018500796	0	49	0.0	-44.67	375.21	9.77	-34.90
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CC2CCCC(C2)C1	REAL300018500797	0	55	0.0	-34.67	366.90	11.10	-23.57
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=NN(C2CCCC2)C=C1	REAL300018500798	0	55	0.0	-38.65	395.08	10.69	-27.96
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=C2OC=CC2=C(F)C=C1	REAL300018500799	0	48	0.0	-34.33	362.96	10.71	-23.62
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=C2OC=CC2=CC(Cl)=C1	REAL300018500800	0	48	0.0	-34.55	373.70	11.13	-23.42
COC1=CC=CC(CN2CCC([NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)CC2)=C1	REAL300018500801	0	64	0.0	-40.40	446.75	9.86	-30.54
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC=CC1=CC=CC=C1	REAL300018500802	0	49	0.0	-35.66	360.34	11.63	-24.03
COC1=CC=C2SC(C[NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)=NC2=C1	REAL300018500803	0	51	0.0	-33.50	390.49	9.05	-24.45
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CN=C2C=C(Br)C=CN12	REAL300018500804	0	48	0.0	-54.89	382.04	11.36	-43.53
CC1=CC(Br)=CC(C)=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500805	0	51	0.0	-34.50	380.51	11.83	-22.67
CN1N=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1C1=CC=CO1	REAL300018500806	0	52	0.0	-41.24	390.92	9.65	-31.59
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=C(Cl)C=CC2=C1OCO2	REAL300018500807	0	48	0.0	-35.75	373.90	9.40	-26.35
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(C2CCCCC2)C=C1	REAL300018500808	0	61	0.0	-34.76	431.14	14.14	-20.62
CC1=NN(C2CCC2)C=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500809	0	55	0.0	-35.83	395.16	10.59	-25.24
COC1=CC=CC=C1C=CC[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500810	0	53	0.0	-40.01	392.93	10.99	-29.02
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(C2=CC=CC=N2)N=C1	REAL300018500811	0	53	0.0	-43.98	402.70	10.68	-33.30
CN1N=C(C2=CC=CO2)C=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500812	0	52	0.0	-38.94	392.95	9.55	-29.39
CC(C)(C)N1CCCC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C1	REAL300018500813	0	59	0.0	-33.79	388.30	8.50	-25.29
CC(C)(C)[N@@H+]1CCCC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C1	REAL300018500813	1	60	1.0	-69.15	391.00	10.74	-58.41
CC(C)(C)[N@H+]1CCCC([NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C1	REAL300018500813	1	60	1.0	-84.24	397.98	10.93	-73.31
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(CC2=CC=CC=C2)C=C1	REAL300018500814	0	58	0.0	-38.46	436.33	14.80	-23.66
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CC(C2=CC=C(OC(F)(F)F)C=C2)C1	REAL300018500815	0	56	0.0	-37.88	412.41	11.54	-26.34
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC(C2=CC=CC=C2)=CC=N1	REAL300018500816	0	54	0.0	-39.94	398.90	11.91	-28.03
CC(C)(C)C1=NN(C(C)(C)C)C=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500817	0	66	0.0	-38.72	458.88	12.39	-26.33
CC1=CC=C(C2CCC([NH2+][C@@H](CC(=O)[O-])CC3CCCCC3)CC2)C=C1	REAL300018500818	0	61	0.0	-37.79	413.42	13.67	-24.12
COC1=CC(C)=CC(OC)=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500819	0	56	0.0	-31.88	407.35	9.67	-22.21
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(CF)C=C1	REAL300018500820	0	48	0.0	-37.20	357.28	11.15	-26.05
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(OC(F)(F)F)C(Cl)=C1	REAL300018500821	0	49	0.0	-40.83	391.33	10.66	-30.17
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C2SC=CC2=C1	REAL300018500822	0	48	0.0	-37.69	366.22	11.69	-26.00
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1	REAL300018500823	0	54	0.0	-39.92	398.71	11.98	-27.94
CC(CC1=CN(C)N=C1)[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500824	0	51	0.0	-34.23	364.47	9.15	-25.08
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]C1CC2CC=CCC2C1	REAL300018500825	0	53	0.0	-32.32	356.99	11.09	-21.23
CC1=CC=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1C(F)(F)F	REAL300018500826	0	51	0.0	-41.08	374.80	11.78	-29.30
C=CCN1C=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=N1	REAL300018500827	0	49	0.0	-35.77	366.44	9.55	-26.22
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC2=NNC=C2C=C1	REAL300018500828	0	48	0.0	-53.82	360.13	9.02	-44.80
CCC(C)C1=CC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500829	0	57	0.0	-36.93	412.21	12.93	-24.00
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CN1C(CC2=CC=CC=C2)=CN=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500831	0	58	0.0	-44.05	427.20	12.80	-31.25
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CC(=CC1=CC(F)=CC(F)=C1)C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500833	0	52	0.0	-40.06	393.20	12.23	-27.83
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(N2C=CN=N2)C=C1	REAL300018500834	0	51	0.0	-43.05	381.67	10.23	-32.82
CC1=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C=CC2=CC=CC=C21	REAL300018500835	0	54	0.0	-35.54	382.92	12.86	-22.68
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500836	0	63	0.0	-33.92	452.63	11.92	-22.00
COC1=C2C=CNC2=CC=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500837	0	53	0.0	-43.18	394.65	9.75	-33.43
O=C([O-])C[C@@H](CC1CCCCC1)[NH2+]CC1=CC=C(N2CCC(O)C2)C=C1	REAL300018500838	0	58	0.0	-37.98	418.65	7.43	-30.55
CCCN1N=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=C1C	REAL300018500839	0	54	0.0	-39.44	389.19	10.10	-29.34
CC1=CC(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)=CN=C1N1C=CC=N1	REAL300018500840	0	54	0.0	-42.65	400.81	11.64	-31.01
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CCCN1N=C(C)C=C1C[NH2+][C@@H](CC(=O)[O-])CC1CCCCC1	REAL300018500842	0	54	0.0	-41.79	396.10	10.16	-31.63
CN1C=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)C(C2CCC2)=N1	REAL300018500843	0	55	0.0	-35.93	397.52	10.67	-25.26
CC(C)(C)C1=NC=C(C[NH2+][C@@H](CC(=O)[O-])CC2CCCCC2)O1	REAL300018500844	0	53	0.0	-38.56	388.50	7.82	-30.74
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN(C2=CC=C(F)C(Cl)=C2)N=N1	REAL300018500845	0	51	0.0	-56.06	409.21	10.72	-45.34
CSC1=CC=CC=C1CC(C)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500846	0	55	0.0	-28.95	397.19	12.26	-16.69
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(Cl)=CC2=C1OCC2	REAL300018500847	0	50	0.0	-37.07	382.33	10.61	-26.46
CC(C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1)CC1=CC=CC=C1	REAL300018500848	0	54	0.0	-36.98	386.92	12.32	-24.66
COC1=CC=C(OC2=CC=C(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)C=C2)C=C1	REAL300018500849	0	60	0.0	-41.67	449.04	12.47	-29.20
CN1C=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C(C2CCCCC2)=N1	REAL300018500850	0	61	0.0	-39.33	436.45	11.83	-27.50
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN(CC2=CC=CN=C2)N=N1	REAL300018500851	0	53	0.0	-59.69	406.71	8.89	-50.80
CCC1CCCC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C1	REAL300018500852	0	57	0.0	-32.78	382.54	11.60	-21.18
CC(C)C1=CN=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)S1	REAL300018500853	0	50	0.0	-45.20	381.86	9.62	-35.58
CC1CC(C)(C)CCC1[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500854	0	57	0.0	-33.61	370.73	10.98	-22.63
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(OCC(F)(F)F)C(F)=C1	REAL300018500855	0	52	0.0	-40.51	406.74	11.07	-29.44
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC=CC1=CC=C(F)C=C1F	REAL300018500856	0	49	0.0	-42.40	372.91	11.68	-30.72
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCC2=CC=CC=C2C1	REAL300018500857	0	52	0.0	-38.90	365.85	11.72	-27.18
CCCCCC(CCCCC)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500858	0	65	0.0	-39.66	444.39	13.66	-26.00
COC1=CC=C2CCC([NH2+][C@H](CC(=O)[O-])CC3CCCCC3)CC2=C1	REAL300018500859	0	56	0.0	-37.93	389.83	10.88	-27.05
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C(CCC1=CC=CC=C1)CC1=CC=CC=C1	REAL300018500860	0	64	0.0	-40.72	431.16	14.90	-25.82
CCC(CC1=CC=CS1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500861	0	51	0.0	-37.70	359.86	10.78	-26.92
CCC(CC1=CC=C(C)C=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500862	0	57	0.0	-38.93	392.57	12.09	-26.84
CCCC(CCC1=CC=CC=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500863	0	60	0.0	-38.07	410.98	13.31	-24.76
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=C(Br)C=CS1	REAL300018500864	0	42	0.0	-34.55	339.63	9.92	-24.63
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(Br)=CC2=C1OCC2	REAL300018500865	0	50	0.0	-36.83	386.89	10.71	-26.12
CC(CCC1=CC=C2OCOC2=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500866	0	57	0.0	-43.20	410.85	10.99	-32.21
CC(CCC1=CC=C(O)C=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500867	0	55	0.0	-38.40	390.95	9.21	-29.19
COC1=CC=C(CC(C)[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1OC	REAL300018500868	0	59	0.0	-54.34	427.11	10.82	-43.52
CC(CCC1=CC=C(OC(F)F)C=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500869	0	58	0.0	-39.30	419.19	11.65	-27.65
COC1=CC=C(CCC(C)[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500870	0	58	0.0	-37.83	409.44	11.36	-26.47
CC(CCC1=CC=CO1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500871	0	51	0.0	-35.81	365.53	10.45	-25.36
CC(CC1=CC=C(F)C=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500872	0	51	0.0	-32.67	364.26	11.35	-21.32
CC(CCN1C=CC=N1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500873	0	51	0.0	-34.12	365.77	9.53	-24.59
CC(CC1=CC=C(Cl)C=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500874	0	51	0.0	-31.94	374.58	11.80	-20.14
CC(CCC1=CC=C(F)C=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500875	0	54	0.0	-40.88	390.48	12.36	-28.52
CC=CCOC1=CC=C(CCC(C)[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500876	0	65	0.0	-41.18	470.04	13.96	-27.22
CC(CC1CCOCC1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500877	0	55	0.0	-36.91	375.79	9.31	-27.60
CC(CCC1CCCCC1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500878	0	60	0.0	-32.96	400.72	12.24	-20.72
CC(CCC1=CC=CC=C1F)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500879	0	54	0.0	-34.71	385.49	12.10	-22.61
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCCC1CC1=CC=CC=C1	REAL300018500880	0	58	0.0	-34.69	397.18	13.51	-21.18
CC1=CC=C(C2CCCC2[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500881	0	58	0.0	-31.79	404.21	13.07	-18.72
CC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500882	0	54	0.0	-33.76	396.58	12.28	-21.48
CC(C)C1=CC=C(CC[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500883	0	57	0.0	-36.79	411.68	12.98	-23.81
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCC(C(F)(F)F)CC1	REAL300018500884	0	51	0.0	-33.12	356.18	10.66	-22.46
CC1CC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CN(CC2=CC=CC=C2)C1	REAL300018500885	0	63	0.0	-33.89	436.04	11.05	-22.84
CC1=CN2C=C(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)N=C2C=C1	REAL300018500886	0	51	0.0	-33.55	378.26	11.43	-22.12
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN=C(C2=CC=C(Cl)C=C2)S1	REAL300018500887	0	51	0.0	-38.26	411.71	11.83	-26.43
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=C(F)C=CC=C1OC(F)(F)F	REAL300018500888	0	49	0.0	-33.17	379.92	10.15	-23.02
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C2OC=CC2=C1	REAL300018500889	0	48	0.0	-39.60	357.33	10.61	-28.99
CN(C)CC1=CN=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)S1	REAL300018500890	0	52	0.0	-46.06	395.59	7.02	-39.04
C[NH+](C)CC1=CN=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)S1	REAL300018500890	1	53	1.0	-90.94	397.67	9.58	-81.36
COCC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=NO1	REAL300018500891	0	48	0.0	-33.82	360.53	7.48	-26.34
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CCC1=CC=C(Cl)C=C1	REAL300018500892	0	48	0.0	-39.13	368.18	11.57	-27.56
CC(C)N1C=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)N=N1	REAL300018500893	0	50	0.0	-53.78	370.77	8.20	-45.58
CN(C)CC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=NO1	REAL300018500894	0	52	0.0	-32.71	382.12	7.25	-25.46
C[NH+](C)CC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=NO1	REAL300018500894	1	53	1.0	-71.66	384.54	9.72	-61.94
CC1=CC=CC=C1N1C=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)N=N1	REAL300018500895	0	54	0.0	-34.78	403.46	11.00	-23.78
CN(C)C1=NC=CC=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500896	0	52	0.0	-38.03	377.44	9.42	-28.61
CCOC1CC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C1SC	REAL300018500897	0	53	0.0	-33.52	383.24	9.54	-23.98
COCCOCC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500898	0	59	0.0	-52.37	444.27	10.29	-42.08
CN(C)C1=CC(Cl)=CC(Cl)=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500899	0	53	0.0	-43.38	418.00	11.20	-32.18
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCN(C2=CC=[NH+]C=C2)CC1	REAL300018500900	0	57	1.0	-62.71	393.78	9.19	-53.52
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(C2CCCC2)C=C1	REAL300018500901	0	58	0.0	-48.01	417.26	13.52	-34.49
COC1=CC=C(F)C=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500902	0	49	0.0	-35.61	364.11	9.73	-25.88
CC1(C2=CC=CC=C2)CC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C1	REAL300018500903	0	55	0.0	-38.22	384.27	12.18	-26.04
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN(CC(F)F)N=C1	REAL300018500904	0	48	0.0	-38.79	367.30	9.24	-29.55
CN1N=CC=C1C1=CC=CC=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500905	0	55	0.0	-44.91	405.43	11.18	-33.73
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(C2CCC2)C=C1	REAL300018500906	0	55	0.0	-36.28	395.72	12.88	-23.40
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=C(Cl)C=CC=C1N1CCOCC1	REAL300018500907	0	58	0.0	-32.56	423.43	9.94	-22.62
CC1CN(C2=CC=CC=C2C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CCO1	REAL300018500908	0	61	0.0	-35.09	433.01	10.47	-24.62
CS(=O)(=O)CC1CCC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018500909	0	57	0.0	-45.50	405.69	7.86	-37.64
COCC1CCC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018500910	0	55	0.0	-35.98	372.60	9.44	-26.54
CC1=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)N2C(C3CC3)=CSC2=N1	REAL300018500911	0	55	0.0	-48.65	417.46	12.38	-36.27
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C2CCCC2=N1	REAL300018500912	0	51	0.0	-31.79	370.42	10.31	-21.48
CC1=CC=CC=C1C1=CC=CC=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500913	0	58	0.0	-33.03	417.96	14.05	-18.98
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=NN1C1CCCC1	REAL300018500914	0	55	0.0	-39.52	394.76	10.74	-28.78
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(C2CC2)C=C1	REAL300018500915	0	52	0.0	-36.49	379.17	12.38	-24.11
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCN(C2CC2)CC1	REAL300018500916	0	54	0.0	-36.28	368.10	8.39	-27.89
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CC[NH+](C2CC2)CC1	REAL300018500916	1	55	1.0	-101.56	376.30	10.73	-90.83
CC1=NN(C2=CC=CC(F)=C2)C=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500917	0	55	0.0	-39.38	414.43	12.17	-27.21
CC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=CC=C1C(F)(F)F	REAL300018500918	0	51	0.0	-40.07	384.38	11.79	-28.28
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN=NN1C1=CC=CC=C1	REAL300018500919	0	51	0.0	-50.73	383.72	9.92	-40.81
CCC1=CC=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1O	REAL300018500920	0	52	0.0	-36.00	380.65	9.06	-26.94
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(OC2=CC=C(F)C=C2)N=C1	REAL300018500921	0	55	0.0	-39.53	422.65	10.72	-28.81
CCCCOC1=CC=CC=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500922	0	58	0.0	-36.32	422.82	12.16	-24.16
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C2OCCOC2=C1	REAL300018500923	0	51	0.0	-41.57	374.09	9.46	-32.11
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=CC(Br)=C1	REAL300018500924	0	45	0.0	-40.08	351.23	10.89	-29.19
COC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1OC	REAL300018500925	0	53	0.0	-40.21	388.69	9.47	-30.74
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=CC=C1C(F)(F)F	REAL300018500926	0	48	0.0	-30.68	361.62	11.24	-19.44
CCOC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1OC	REAL300018500927	0	56	0.0	-40.06	410.55	10.39	-29.67
CCC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018500928	0	51	0.0	-36.08	372.85	11.74	-24.34
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(C2=CC=C(F)C=C2)O1	REAL300018500929	0	52	0.0	-36.23	396.60	12.24	-23.99
CC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1C	REAL300018500930	0	51	0.0	-35.99	368.37	11.48	-24.51
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(Br)=CS1	REAL300018500931	0	42	0.0	-48.62	345.57	10.04	-38.58
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CSC(C2=CC=C(F)C=C2)=N1	REAL300018500932	0	51	0.0	-33.42	401.15	11.12	-22.30
CC1=NN(C)C(Cl)=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500933	0	48	0.0	-37.26	368.10	8.93	-28.33
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(N2C=CC=N2)C=C1	REAL300018500934	0	52	0.0	-45.85	388.31	11.50	-34.35
CCOC1=CC=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500935	0	52	0.0	-39.90	381.30	10.50	-29.40
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=CC2=C1OCO2	REAL300018500936	0	48	0.0	-42.51	355.59	8.95	-33.56
COC1=NC2=CC=CC=C2C=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500937	0	54	0.0	-33.17	400.49	9.31	-23.86
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(C(F)(F)F)=CC=C1Cl	REAL300018500938	0	48	0.0	-32.90	377.80	11.70	-21.20
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(F)C(Cl)=C1	REAL300018500939	0	45	0.0	-38.23	352.18	10.86	-27.37
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(F)C(C(F)(F)F)=C1	REAL300018500940	0	48	0.0	-40.22	374.27	11.33	-28.89
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(Cl)=CC=C1Cl	REAL300018500941	0	45	0.0	-35.55	359.05	11.25	-24.30
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(F)C=C1C(F)(F)F	REAL300018500942	0	48	0.0	-46.34	367.66	11.32	-35.02
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(F)=CC(C(F)(F)F)=C1	REAL300018500943	0	48	0.0	-40.50	375.04	11.34	-29.16
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(F)=CC=C1Br	REAL300018500944	0	45	0.0	-34.89	352.33	10.92	-23.97
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(Cl)=CC=C1F	REAL300018500945	0	45	0.0	-38.52	351.88	10.84	-27.68
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(F)=CC(F)=C1	REAL300018500946	0	45	0.0	-39.55	342.41	10.44	-29.11
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=CC(C2=CC=CC=N2)=C1	REAL300018500947	0	54	0.0	-43.58	401.61	12.16	-31.42
CC1=NN(C(C)(C)C)C(C)=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500948	0	60	0.0	-34.71	423.30	10.82	-23.89
CCC(C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1)C1=CC=CC=C1	REAL300018500949	0	54	0.0	-36.02	385.33	12.24	-23.78
CC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C(Br)=C1	REAL300018500950	0	48	0.0	-36.25	367.31	11.50	-24.75
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC=CC1=CC=C(F)C=C1	REAL300018500951	0	49	0.0	-39.26	367.04	11.67	-27.59
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=NC=CC=C1C(F)(F)F	REAL300018500952	0	47	0.0	-42.85	357.51	9.39	-33.46
COC1=CC=C2OC(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)=CC2=C1	REAL300018500953	0	52	0.0	-38.40	387.31	10.10	-28.30
CC1=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C2=CC=CC=C2O1	REAL300018500954	0	51	0.0	-35.22	378.24	11.42	-23.80
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=COC2=CC=CC=C12	REAL300018500955	0	48	0.0	-40.65	357.86	10.65	-30.00
CC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1Br	REAL300018500956	0	48	0.0	-39.58	369.08	11.48	-28.10
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN=C2C=NC=CN12	REAL300018500957	0	47	0.0	-43.76	351.62	8.96	-34.80
CC1=CN2C(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)=CN=C2C=C1	REAL300018500958	0	51	0.0	-51.34	382.10	11.40	-39.94
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN=C2C=CSC2=C1	REAL300018500959	0	47	0.0	-42.08	361.77	9.75	-32.33
CN1C2=CC(Cl)=CC=C2N=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500960	0	51	0.0	-50.20	396.85	11.18	-39.02
CC1=CC(Cl)=CC(C)=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500961	0	51	0.0	-35.51	378.44	11.80	-23.71
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(OC(F)F)C(F)=C1	REAL300018500962	0	49	0.0	-40.89	375.07	9.95	-30.94
CC1=NN2C(=NC(C)=C2C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)S1	REAL300018500963	0	50	0.0	-41.69	383.93	9.48	-32.21
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=CC(OCC2=CC=C(F)C=C2)=C1	REAL300018500964	0	59	0.0	-41.95	447.59	13.62	-28.33
CN1C2=CC=C(Cl)C=C2N=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500965	0	51	0.0	-33.60	394.00	11.16	-22.44
CC(C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1)C1=CC=CC(Br)=C1	REAL300018500966	0	51	0.0	-35.77	387.10	12.20	-23.57
COC1=CC(Cl)=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1Cl	REAL300018500967	0	49	0.0	-33.00	384.27	10.54	-22.46
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1F	REAL300018500968	0	54	0.0	-51.27	408.71	12.00	-39.27
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1CCOC2=CC=CC=C21	REAL300018500969	0	53	0.0	-55.59	380.47	10.74	-44.85
CC1(C)CCC2=C(C1)SC(C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1)=N2	REAL300018500970	0	57	0.0	-38.33	414.19	10.95	-27.38
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN=C(C2CCCO2)S1	REAL300018500971	0	52	0.0	-39.95	393.69	8.52	-31.43
COC1=C(Br)C=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)S1	REAL300018500972	0	46	0.0	-38.80	373.17	9.47	-29.33
CC1=CC(Cl)=CC=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500973	0	48	0.0	-49.01	365.47	11.44	-37.57
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN=CC(Br)=C1	REAL300018500974	0	44	0.0	-40.00	346.13	9.11	-30.89
CCN1N=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C2=CC=CC=C21	REAL300018500975	0	54	0.0	-34.10	401.70	11.06	-23.04
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=NC=C(Cl)S1	REAL300018500976	0	41	0.0	-39.32	331.79	8.04	-31.28
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CCCCC1=CC=CC(C(F)(F)F)=C1	REAL300018500977	0	57	0.0	-37.90	433.20	13.62	-24.28
CCSC1=CC=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500978	0	52	0.0	-40.14	391.63	12.13	-28.01
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CCSCC1=CC=CC=C1	REAL300018500979	0	52	0.0	-36.95	396.15	12.39	-24.56
CCCC1=CC=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018500980	0	54	0.0	-36.17	394.29	12.48	-23.69
COC1=CC=C(C2=CC=NC=C2)C=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500981	0	58	0.0	-40.06	426.97	11.33	-28.73
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CCCC1=CC=C2OCCC2=C1	REAL300018500982	0	56	0.0	-40.78	408.85	11.69	-29.09
CC1=CCCC(C)C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500983	0	55	0.0	-45.29	378.24	11.75	-33.54
COC1=C(Br)C=CC=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500984	0	49	0.0	-40.59	379.58	10.35	-30.24
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(F)=CC(Cl)=C1	REAL300018500985	0	45	0.0	-39.66	353.09	10.85	-28.81
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCC(CC2=CC=CC=C2)C1	REAL300018500986	0	58	0.0	-52.46	413.55	13.35	-39.11
CC1(C2=CC=CC=C2)CCC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C1	REAL300018500987	0	58	0.0	-35.20	399.95	12.71	-22.49
COC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=N1	REAL300018500988	0	48	0.0	-39.63	356.95	6.97	-32.66
CN1N=CC(Cl)=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500989	0	45	0.0	-50.04	351.51	8.39	-41.65
CC(CC1=CC=CC=C1F)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018500990	0	51	0.0	-30.26	359.21	11.59	-18.67
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN(CC2=CC=C(F)C=C2)N=C1	REAL300018500991	0	55	0.0	-38.45	420.57	12.00	-26.45
CC(CC[NH2+][C@H](CC(=O)[O-])CC1CCCCC1)C1=CC=CC=C1	REAL300018500992	0	54	0.0	-38.04	387.19	12.18	-25.86
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CCCC1=C(F)C=CC=C1Cl	REAL300018500993	0	51	0.0	-36.80	392.31	12.28	-24.52
CC1=NC2=CC=C(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)C=C2C=C1	REAL300018500994	0	53	0.0	-44.27	392.65	11.25	-33.02
CC(C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1)C1=CC=CC(Cl)=C1	REAL300018500995	0	51	0.0	-35.80	382.53	12.10	-23.70
CC(C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1)C1=CC=C(F)C=C1	REAL300018500996	0	51	0.0	-39.39	372.51	11.63	-27.76
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(Cl)C=C1F	REAL300018500997	0	45	0.0	-48.53	356.05	10.86	-37.67
CC(C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1)C1=CC=CC=C1	REAL300018500998	0	51	0.0	-35.90	365.80	11.59	-24.31
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(Br)O1	REAL300018500999	0	42	0.0	-34.38	332.35	9.15	-25.23
CC1=CC(C(F)(F)F)=CC=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501000	0	51	0.0	-51.24	387.80	11.95	-39.29
CC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1F	REAL300018501517	0	48	0.0	-41.02	356.31	11.01	-30.01
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(Cl)=CC=C1[N+](=O)[O-]	REAL300018501519	0	47	0.0	-44.86	361.33	11.27	-33.59
CC1(C)CC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CC(C)(C)C1	REAL300018501520	0	60	0.0	-37.42	391.24	11.31	-26.11
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCC2=CC(Br)=CC=C2C1	REAL300018501521	0	52	0.0	-34.27	381.11	12.26	-22.01
CC(CCC1=CNC2=CC=CC=C12)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501522	0	58	0.0	-38.12	415.15	12.27	-25.85
COC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C(Cl)=C1OC	REAL300018501523	0	53	0.0	-43.46	404.23	10.07	-33.39
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(C2=CC=CS2)C=C1	REAL300018501524	0	52	0.0	-39.59	397.32	12.92	-26.67
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC2=CC=CC=C2S1	REAL300018501525	0	48	0.0	-49.16	371.25	11.86	-37.30
CC(C)OC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018501526	0	55	0.0	-38.79	399.14	11.17	-27.62
CCCCCCCOC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018501527	0	67	0.0	-38.53	488.81	14.45	-24.08
CC(C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018501528	0	66	0.0	-36.59	463.06	14.64	-21.95
CC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=CC=C1F	REAL300018501529	0	48	0.0	-39.36	356.67	10.97	-28.39
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=C2NC=CC2=CC=C1	REAL300018501530	0	49	0.0	-35.43	361.23	10.29	-25.14
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CSC([N+](=O)[O-])=C1	REAL300018501531	0	44	0.0	-50.86	349.99	10.08	-40.78
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=CC=C1N1CCOCC1	REAL300018501532	0	58	0.0	-35.25	413.80	9.75	-25.50
CC(C)CC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018501533	0	57	0.0	-47.87	414.86	13.01	-34.86
CC1=CC=C(C2=CC=CC(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)=C2)C=C1	REAL300018501534	0	58	0.0	-37.64	425.52	14.36	-23.28
CC1=CC(C)=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501535	0	51	0.0	-35.45	372.40	11.62	-23.83
COC1=CC=C(Br)C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501536	0	49	0.0	-31.09	370.91	10.06	-21.03
COC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1[N+](=O)[O-]	REAL300018501537	0	51	0.0	-55.79	385.48	11.01	-44.78
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(Cl)=CC(Cl)=C1	REAL300018501538	0	45	0.0	-38.11	363.05	11.31	-26.80
CC1=CC=CC(C)=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501539	0	51	0.0	-33.78	361.65	11.32	-22.46
CC1=CC=CC=C1C1=CC=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501540	0	58	0.0	-35.99	425.99	14.36	-21.63
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=CC(OC(F)F)=C1	REAL300018501541	0	49	0.0	-41.24	369.20	9.86	-31.38
CCOC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1OCC	REAL300018501542	0	59	0.0	-39.97	432.41	11.31	-28.66
CC(C)C1CCC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018501543	0	57	0.0	-48.92	388.00	11.42	-37.50
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300018501544	0	48	0.0	-39.33	381.84	11.69	-27.64
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(F)C=C1Br	REAL300018501545	0	45	0.0	-46.54	356.55	10.93	-35.61
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C2OC(F)(F)OC2=C1	REAL300018501546	0	48	0.0	-40.16	369.19	9.40	-30.76
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=NC2=CC=CC=C12	REAL300018501547	0	50	0.0	-40.48	365.15	10.53	-29.95
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=CC(OC(F)(F)F)=C1	REAL300018501548	0	49	0.0	-41.34	375.94	10.07	-31.27
CS(=O)(=O)C1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018501549	0	51	0.0	-58.80	394.40	7.85	-50.95
COC1=CC=CC=C1C1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018501550	0	59	0.0	-38.31	438.17	13.36	-24.95
CC(CCOCC1=CC=CC=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501551	0	58	0.0	-35.09	413.30	11.40	-23.69
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CC(C2=CC=C(Cl)C=C2)C1	REAL300018501552	0	52	0.0	-38.94	386.41	12.42	-26.52
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1	REAL300018501553	0	55	0.0	-51.79	424.82	14.25	-37.54
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1	REAL300018501554	0	55	0.0	-38.84	420.84	14.20	-24.64
COC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C2=CC=CC=C12	REAL300018501555	0	55	0.0	-48.97	403.25	11.79	-37.18
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COC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=CC=C1SC	REAL300018501660	0	53	0.0	-39.81	398.86	10.62	-29.19
CCC(C)OC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=CC=C1OC	REAL300018501661	0	62	0.0	-39.14	449.21	11.85	-27.29
C=C(C)COC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=CC=C1OC	REAL300018501662	0	60	0.0	-40.79	442.54	11.74	-29.05
COC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1OCCC(C)C	REAL300018501663	0	65	0.0	-39.97	471.12	12.50	-27.47
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCN(CCN2CCOCC2)CC1	REAL300018501664	0	66	0.0	-38.36	449.72	6.29	-32.07
CCOCC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=CC=C1OC	REAL300018501665	0	59	0.0	-34.14	433.17	10.51	-23.63
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(C2=CC=CC=C2)=NN1	REAL300018501666	0	52	0.0	-54.75	393.27	10.23	-44.52
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501667	0	54	0.0	-38.44	407.80	11.25	-27.19
CC1=NN(C)C(OCC(F)(F)F)=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501668	0	55	0.0	-42.04	426.08	8.78	-33.26
CCCC(CC1=CC=CC=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501669	0	57	0.0	-38.99	392.68	12.19	-26.80
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN(C2=CC=CC=C2)N=N1	REAL300018501670	0	51	0.0	-55.46	386.63	10.15	-45.31
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=NC(C2=CC=CC=C2)=CS1	REAL300018501671	0	51	0.0	-47.65	396.87	11.08	-36.57
CCN1N=C(C)C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1C	REAL300018501672	0	54	0.0	-40.21	393.66	9.94	-30.27
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501673	0	57	0.0	-41.26	422.80	13.30	-27.96
C=CCOC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1Cl	REAL300018501674	0	53	0.0	-36.97	409.88	11.66	-25.31
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN=C(C2=CC=CC=C2)S1	REAL300018501675	0	51	0.0	-38.22	394.99	11.31	-26.91
COCCC(CC1=CC=CC(F)=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501676	0	58	0.0	-44.42	389.61	10.25	-34.17
CC(C)CCC1CCCC1[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501677	0	60	0.0	-32.46	405.31	12.23	-20.23
CCCCC1CCCC1[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501678	0	57	0.0	-32.65	387.73	11.73	-20.92
COC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C2OC(C)CC2=C1	REAL300018501679	0	57	0.0	-39.73	416.25	10.16	-29.57
CN1N=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C2=CC=CC=C21	REAL300018501680	0	51	0.0	-34.48	379.90	10.19	-24.29
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=C2C=CC=CC2=NN1	REAL300018501681	0	48	0.0	-41.51	356.83	8.89	-32.62
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=NNC2=CC=CC=C21	REAL300018501681	1	48	0.0	-40.83	357.05	8.92	-31.91
CN(C)C1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1F	REAL300018501682	0	53	0.0	-37.25	390.49	9.85	-27.40
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=NC=CN1CC(F)(F)F	REAL300018501683	0	48	0.0	-45.73	368.63	10.11	-35.62
CC1CCCCC1[NH+]1CCC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018501684	0	67	1.0	-103.81	437.81	13.02	-90.79
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501685	0	60	0.0	-34.78	406.50	13.33	-21.45
CC1(C)CC2=CC(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)=CC=C2O1	REAL300018501686	0	56	0.0	-38.17	407.00	11.55	-26.62
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=COC(C2=CC=CC=C2)=N1	REAL300018501687	0	51	0.0	-34.07	386.61	8.72	-25.35
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CSC(C2=CC=CS2)=N1	REAL300018501688	0	48	0.0	-32.32	386.37	10.10	-22.22
CC(CC1=CSC=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501689	0	48	0.0	-36.46	352.78	10.50	-25.96
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1CCCCCCC1	REAL300018501690	0	57	0.0	-34.63	372.61	11.46	-23.17
CC1=CC=CC(C2=NNC=C2C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501691	0	55	0.0	-40.29	401.32	10.89	-29.40
COC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=CC(C(F)(F)F)=C1	REAL300018501692	0	52	0.0	-39.14	398.51	10.58	-28.56
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(Br)C=C1Cl	REAL300018501693	0	45	0.0	-46.58	367.82	11.38	-35.20
CC(CSC(C)(C)C)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501694	0	54	0.0	-33.20	383.69	10.96	-22.24
CN(C)C1=NC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)N1C	REAL300018501695	0	53	0.0	-50.97	392.17	9.46	-41.51
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=NC(C2=CC=CC=C2)=CN1	REAL300018501696	0	52	0.0	-35.49	388.87	10.58	-24.91
CC(C)COC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018501697	0	58	0.0	-38.37	422.92	12.02	-26.35
COCCOC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018501698	0	56	0.0	-41.11	414.94	9.79	-31.32
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501699	0	54	0.0	-27.41	399.63	12.99	-14.42
CC1(C)CCCC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C1	REAL300018501700	0	57	0.0	-49.71	388.60	11.53	-38.18
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1	REAL300018501701	0	49	0.0	-39.90	384.87	10.42	-29.48
CC1=CC(N(C)C)=CC=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501702	0	56	0.0	-46.54	399.31	11.30	-35.24
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C2CCCC2=C1	REAL300018501703	0	52	0.0	-36.18	375.42	12.18	-24.00
CC1=CC=CC=C1CC(C)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501704	0	54	0.0	-36.60	377.35	11.94	-24.66
CC1=CC=CC(CC(C)[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501705	0	54	0.0	-37.52	383.25	12.17	-25.35
COC1=CC2=C(C=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1)OCO2	REAL300018501706	0	52	0.0	-38.48	383.95	8.31	-30.17
COC1=CC(Cl)=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1OC	REAL300018501707	0	53	0.0	-48.99	404.27	10.00	-38.99
COC1=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)SC=C1	REAL300018501708	0	46	0.0	-34.22	350.09	8.70	-25.52
CC(C)COC1=CC=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501709	0	58	0.0	-39.73	422.86	12.00	-27.73
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(F)C2=CC=CC=C12	REAL300018501710	0	51	0.0	-51.08	380.46	12.47	-38.61
C=CCOC1=C(Cl)C=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1OC	REAL300018501711	0	57	0.0	-44.07	443.42	11.64	-32.43
COC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1CN1C=CC=N1	REAL300018501712	0	59	0.0	-41.99	442.17	11.26	-30.73
CC(C)COC1=CC=CC=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501713	0	58	0.0	-35.20	421.37	12.09	-23.11
CC1(C)CC2=CC=CC(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)=C2O1	REAL300018501714	0	56	0.0	-39.04	407.09	11.50	-27.54
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=C(Cl)C=NC=C1Cl	REAL300018501715	0	44	0.0	-31.38	353.13	9.31	-22.07
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=NC2=C(CCCC2)S1	REAL300018501716	0	51	0.0	-38.77	378.48	10.03	-28.74
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=NC=C1Br	REAL300018501717	0	44	0.0	-31.75	336.97	8.97	-22.78
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=NC=C1Cl	REAL300018501718	0	44	0.0	-32.34	334.65	8.90	-23.44
CC(C)(C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1)N1CCOCC1	REAL300018501719	0	57	0.0	-35.31	383.46	7.27	-28.04
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(F)=CC(Br)=C1	REAL300018501720	0	45	0.0	-39.42	357.65	10.96	-28.46
CC(CC1=CC=C(F)C=C1Cl)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501721	0	51	0.0	-30.93	377.16	11.71	-19.22
CN1C=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C(C2=CC=CC=C2)=N1	REAL300018501722	0	55	0.0	-39.74	402.69	11.51	-28.23
CCC1=NC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=N1	REAL300018501723	0	49	0.0	-41.31	362.91	8.88	-32.43
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=CC(N2C=CC=N2)=C1	REAL300018501724	0	52	0.0	-35.93	388.36	11.47	-24.46
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(C(F)(F)F)C=C1[N+](=O)[O-]	REAL300018501725	0	50	0.0	-52.07	392.76	11.92	-40.15
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC2=CC=NC=C2C=C1	REAL300018501726	0	50	0.0	-40.93	370.95	10.76	-30.17
CC1=C(Br)SC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501727	0	45	0.0	-34.47	361.44	10.71	-23.76
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=CC2=NNC=C21	REAL300018501728	0	48	0.0	-55.44	359.93	9.01	-46.43
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=CC2=CNN=C21	REAL300018501729	0	48	0.0	-42.64	356.16	8.98	-33.66
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC2=CC(Br)=CC=C2O1	REAL300018501730	0	48	0.0	-36.71	379.13	11.43	-25.28
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN=C2CCCN12	REAL300018501731	0	49	0.0	-42.76	355.90	9.87	-32.89
CS(=O)(=O)N1CCC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018501732	0	53	0.0	-52.66	379.44	5.91	-46.75
COC1=CC(F)=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501733	0	49	0.0	-39.50	365.86	9.64	-29.86
CC(CC1=CN=CC=N1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501734	0	49	0.0	-34.83	356.27	8.61	-26.22
CC(C)(C)C1=NC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=N1	REAL300018501735	0	55	0.0	-40.80	401.57	10.24	-30.56
COC1=CC=CC=C1N1CCC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018501736	0	61	0.0	-36.33	418.13	9.86	-26.47
CC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C(Cl)=C1	REAL300018501737	0	48	0.0	-37.28	363.73	11.40	-25.88
COC1=CC=C(OC(F)F)C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501738	0	53	0.0	-35.52	396.94	9.21	-26.31
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=C(Cl)C=CC=C1OC(F)F	REAL300018501739	0	49	0.0	-30.27	380.92	10.29	-19.98
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1	REAL300018501740	0	47	0.0	-45.10	370.26	11.34	-33.76
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CCC1=CC=CC(Cl)=C1	REAL300018501741	0	48	0.0	-56.76	371.96	11.60	-45.16
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCCC1C1=CC=CC=C1	REAL300018501742	0	55	0.0	-31.84	382.81	12.39	-19.45
CC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=CC=C1OC1=CC=CN=C1	REAL300018501743	0	58	0.0	-40.87	433.64	12.07	-28.80
CC1=CC=C(C2=NC=C(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)S2)C=C1	REAL300018501744	0	54	0.0	-38.01	416.38	11.99	-26.02
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(Cl)=CC2=CC=CN=C21	REAL300018501745	0	50	0.0	-45.24	390.22	11.35	-33.89
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=C(Cl)C=CC2=CC=CN=C21	REAL300018501746	0	50	0.0	-32.99	382.45	11.17	-21.82
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(F)C2=CC=CN=C12	REAL300018501747	0	50	0.0	-40.80	375.02	10.86	-29.94
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(F)=CC2=CC=CN=C21	REAL300018501748	0	50	0.0	-46.06	379.90	10.91	-35.15
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(Cl)C2=CC=CN=C12	REAL300018501749	0	50	0.0	-40.27	383.87	11.24	-29.03
CS(=O)C1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018501750	0	50	0.0	-59.07	385.94	8.92	-50.15
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl	REAL300018501751	0	47	0.0	-54.48	374.75	11.43	-43.05
CC(C)CCN1C=CC=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501752	0	58	0.0	-43.99	415.97	12.76	-31.23
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(C2=C(F)C=CC=C2F)O1	REAL300018501753	0	52	0.0	-36.92	404.68	12.34	-24.58
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)O1	REAL300018501754	0	55	0.0	-35.92	417.10	12.91	-23.01
CCC1=CC=C(C2=CC=C(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)O2)C=C1	REAL300018501755	0	58	0.0	-35.01	433.03	13.61	-21.40
COC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C(OC(F)F)=C1	REAL300018501756	0	53	0.0	-40.54	397.18	9.21	-31.33
CC(C)C1CC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CCO1	REAL300018501757	0	55	0.0	-36.06	371.04	9.46	-26.60
CCN1C=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C(C2=CC=CC=C2)=N1	REAL300018501758	0	58	0.0	-39.65	424.18	12.39	-27.26
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C2CCCCC2=C1	REAL300018501759	0	55	0.0	-36.10	392.65	12.77	-23.33
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCC(C2CCCCC2)CC1	REAL300018501760	0	64	0.0	-36.14	415.50	13.20	-22.94
CC(C)CC(C)CC(C)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501761	0	59	0.0	-36.69	398.17	11.69	-25.00
CC1=CC=C(C(C)C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018501762	0	54	0.0	-36.58	387.52	12.25	-24.33
COC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1C(C)(C)C	REAL300018501763	0	61	0.0	-37.53	430.62	12.26	-25.27
COCC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)O1	REAL300018501764	0	49	0.0	-35.53	366.27	8.30	-27.23
CC(C)(C)OC1=CC=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501765	0	58	0.0	-39.51	410.20	11.47	-28.04
CC(C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1)C1CCCCC1	REAL300018501766	0	57	0.0	-34.64	385.94	11.71	-22.93
NS(=O)(=O)C1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018501767	0	50	0.0	-59.71	387.90	5.29	-54.42
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCC2=CC=CC(Cl)=C2C1	REAL300018501768	0	52	0.0	-40.86	378.36	12.11	-28.75
CCOC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C(C)=C1	REAL300018501769	0	55	0.0	-48.28	399.86	11.14	-37.14
COC1=CC(C)=CC=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501770	0	52	0.0	-44.60	383.31	10.33	-34.27
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1CCC2=CC=CC=C2C1	REAL300018501771	0	55	0.0	-37.96	389.71	12.74	-25.22
NC1=C(Cl)C=C(Cl)C=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501772	0	47	0.0	-49.61	375.53	9.39	-40.22
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCC(C2=CC=C(F)C=C2)C1	REAL300018501773	0	55	0.0	-39.09	391.62	12.43	-26.66
COCC1=CSC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501774	0	49	0.0	-34.94	375.12	9.13	-25.81
CCCC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)S1	REAL300018501775	0	51	0.0	-47.15	388.81	11.79	-35.36
CC(C)N1C=CN=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501776	0	51	0.0	-49.25	374.57	10.14	-39.11
CC1=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=CC=C1[N+](=O)[O-]	REAL300018501777	0	50	0.0	-55.97	371.26	11.42	-44.55
CC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=CC=C1Br	REAL300018501778	0	48	0.0	-38.39	369.44	11.46	-26.93
COC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=CC=C1Cl	REAL300018501779	0	49	0.0	-40.46	375.48	10.12	-30.34
COC1=CC=CC(C)=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501780	0	52	0.0	-43.58	378.89	10.17	-33.41
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=C2OC=CC2=CC=C1	REAL300018501781	0	48	0.0	-40.77	357.20	10.62	-30.15
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=NN(C2=CC=CC=C2)C=C1	REAL300018501782	0	52	0.0	-34.55	388.79	11.39	-23.16
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN=C(C(F)(F)F)S1	REAL300018501783	0	44	0.0	-40.24	355.66	8.71	-31.53
CCC1=NN(C)C=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501784	0	51	0.0	-40.79	373.95	9.42	-31.37
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=NN2CCCCC2=C1	REAL300018501785	0	52	0.0	-33.32	374.50	9.60	-23.72
CCC1=CC=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501786	0	51	0.0	-36.03	372.83	11.71	-24.32
COC1=NC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)S1	REAL300018501787	0	45	0.0	-51.19	351.23	5.94	-45.25
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CC2=CC=C(Cl)C=C2C1	REAL300018501788	0	49	0.0	-37.10	361.08	11.67	-25.43
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC2=C(C=N1)OCCO2	REAL300018501789	0	50	0.0	-35.59	369.33	7.63	-27.96
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN=C2C=CC(Cl)=CN12	REAL300018501790	0	48	0.0	-51.64	377.43	11.26	-40.38
CC1=CC=CN2C(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)=CN=C12	REAL300018501791	0	51	0.0	-43.77	378.25	11.31	-32.46
CN1C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=CN=C1Cl	REAL300018501792	0	45	0.0	-53.18	350.06	9.19	-43.99
CN1C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=CN=C1Br	REAL300018501793	0	45	0.0	-52.99	354.35	9.22	-43.77
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300018501794	0	51	0.0	-35.74	389.27	10.18	-25.56
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(C(F)(F)F)=NN1	REAL300018501795	0	45	0.0	-56.96	354.92	7.65	-49.31
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC2=C(F)C=CC=C2N1	REAL300018501796	0	49	0.0	-37.11	367.98	10.32	-26.79
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC2=CC=C(F)C=C2N1	REAL300018501797	0	49	0.0	-40.43	368.20	10.28	-30.15
CCOC1=CC=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=N1	REAL300018501798	0	51	0.0	-32.87	378.98	7.87	-25.00
CC1=C(Cl)C=CC=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501799	0	48	0.0	-37.78	356.37	11.31	-26.47
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC2=CC=NC=C2S1	REAL300018501800	0	47	0.0	-53.01	365.99	10.06	-42.95
CC1=CC=CC2=NC=C(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)N21	REAL300018501801	0	51	0.0	-49.73	371.04	11.12	-38.61
CC(CCC1=NNC2=CC=CC=C21)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501802	0	57	0.0	-43.27	411.87	10.94	-32.33
C=CCCCCCC(C)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501803	0	57	0.0	-32.02	396.67	11.99	-20.03
CC1=CC(Cl)=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501804	0	48	0.0	-39.49	368.08	11.44	-28.05
COCC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018501805	0	52	0.0	-50.49	388.79	10.06	-40.43
COCC(CC(C)(C)C)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501806	0	57	0.0	-31.81	383.02	9.01	-22.80
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC2=CC=CC(F)=C2N=C1	REAL300018501807	0	50	0.0	-50.13	377.37	10.72	-39.41
CC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=CC2=CC=CN=C12	REAL300018501808	0	53	0.0	-43.15	391.19	11.47	-31.68
CC(C)C1CCCC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C1	REAL300018501809	0	57	0.0	-36.17	375.27	11.28	-24.89
CCCOC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1C	REAL300018501810	0	58	0.0	-37.26	422.88	12.05	-25.21
COC1=C(C)C=NC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1C	REAL300018501811	0	54	0.0	-38.93	392.32	9.06	-29.87
COC1=CC2=CC=CC=C2C=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501812	0	55	0.0	-46.84	407.58	11.96	-34.88
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCCCC12CCCC2	REAL300018501813	0	58	0.0	-35.20	376.13	11.80	-23.40
CS(=O)(=O)C1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)S1	REAL300018501814	0	48	0.0	-58.10	386.81	7.01	-51.09
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=C2N=CC(Br)=CN2N=C1	REAL300018501815	0	47	0.0	-40.17	373.49	9.84	-30.33
CC(C)(C)C1=CC=C(C2=CC=C(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)O2)C=C1	REAL300018501816	0	64	0.0	-34.87	466.27	14.48	-20.39
NC1=C(F)C=CC=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501817	0	47	0.0	-36.88	344.97	8.44	-28.44
CC1CC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CCN1CC1=CC=CC=C1	REAL300018501818	0	63	0.0	-39.11	436.16	11.27	-27.84
CC1CC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300018501818	1	64	1.0	-81.69	433.93	13.21	-68.48
CC1CC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CC[N@H+]1CC1=CC=CC=C1	REAL300018501818	1	64	1.0	-73.69	425.33	13.28	-60.41
CCC(C)CN(C)C1=CC=C(F)C=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501819	0	65	0.0	-30.58	457.80	12.82	-17.76
CCCCCN(C)C1=CC=C(F)C=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501820	0	65	0.0	-33.23	470.67	13.38	-19.85
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(C(F)F)C=C1	REAL300018501821	0	48	0.0	-52.55	367.89	11.26	-41.29
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC2=CC(Cl)=CN=C2O1	REAL300018501822	0	47	0.0	-37.09	369.37	8.26	-28.83
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=CC2=C1CCC2	REAL300018501823	0	52	0.0	-35.06	374.07	12.11	-22.95
CN1C=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C([N+](=O)[O-])=N1	REAL300018501824	0	47	0.0	-56.21	356.49	9.63	-46.58
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=NC(Cl)=CS1	REAL300018501825	0	41	0.0	-42.71	331.72	7.84	-34.87
COC1=NSC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501826	0	45	0.0	-39.31	347.21	6.19	-33.12
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN=C2C=CC(Br)=CN12	REAL300018501827	0	48	0.0	-51.55	381.99	11.36	-40.19
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=NC=CC2=CC=CC=C21	REAL300018501828	0	50	0.0	-32.25	367.68	10.57	-21.68
COC1=CC=CC(Cl)=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501829	0	49	0.0	-32.62	372.15	10.05	-22.57
CC1=NC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)N1C1=CC=CC=C1	REAL300018501830	0	55	0.0	-35.85	408.56	12.59	-23.26
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018501831	0	63	0.0	-38.14	462.96	14.99	-23.15
CCCN1N=C(C)C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1C	REAL300018501832	0	57	0.0	-35.07	414.13	10.66	-24.41
CCN(CC)C1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1F	REAL300018501833	0	59	0.0	-36.68	430.12	11.41	-25.27
CCOC1CC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C12CCCC2	REAL300018501834	0	59	0.0	-35.47	401.95	10.92	-24.55
COC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C(SC)C=C1OC	REAL300018501835	0	57	0.0	-47.14	428.07	10.46	-36.68
CN(C)C1=CC=C(N2CCC([NH2+][C@H](CC(=O)[O-])CC3CCCCC3)CC2)C=C1	REAL300018501836	0	65	0.0	-39.44	446.23	10.84	-28.60
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501837	0	56	0.0	-50.70	403.43	12.65	-38.05
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCCC12CCCC2	REAL300018501838	0	55	0.0	-32.49	358.65	11.46	-21.03
CCCC(C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1)C1=CC=CC=C1	REAL300018501839	0	57	0.0	-38.70	406.34	12.91	-25.79
CC1CC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CC(C2=CC=CC=C2)C1	REAL300018501840	0	61	0.0	-33.36	401.43	13.82	-19.54
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN=C(C2CC2)O1	REAL300018501841	0	48	0.0	-37.24	358.62	7.58	-29.66
CC(C)OC1=CC=C(F)C=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501842	0	55	0.0	-35.47	403.93	11.29	-24.18
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=NC2=CC=C(F)C=C2S1	REAL300018501843	0	47	0.0	-40.16	368.04	9.81	-30.35
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(F)=CC=C1OC(F)F	REAL300018501844	0	49	0.0	-35.87	373.86	10.01	-25.86
COC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=CC2=CC=CC=C21	REAL300018501845	0	55	0.0	-39.80	404.42	11.88	-27.92
CCOC1=CN=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501846	0	51	0.0	-40.11	376.24	8.70	-31.41
CCOC1=CC(F)=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501847	0	52	0.0	-39.17	387.72	10.57	-28.60
COC1=CC=C(C(C)C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018501848	0	55	0.0	-39.21	395.59	10.86	-28.35
CN1N=C(C2CC2)C=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501849	0	52	0.0	-52.16	386.20	9.96	-42.20
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CC[N@@H+]2CCCC2C1	REAL300018501850	0	55	1.0	-76.88	361.77	10.65	-66.23
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CC[N@H+]2CCCC2C1	REAL300018501850	1	55	1.0	-72.99	368.28	10.27	-62.72
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCC2(CCCCC2)CC1	REAL300018501851	0	61	0.0	-49.52	400.70	12.16	-37.36
CC([NH2+][C@H](CC(=O)[O-])CC1CCCCC1)C(C)C1=CC=CC=C1	REAL300018501852	0	54	0.0	-36.58	368.38	11.65	-24.93
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CC2=C(C1)C1=CC=CC=C1N2	REAL300018501853	0	53	0.0	-37.85	374.45	11.08	-26.77
CC1CN(CC2=CC=CC=C2)CC1[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501854	0	60	0.0	-31.72	416.73	10.02	-21.70
COC1=CC=CC2=C(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)C=CC=C12	REAL300018501855	0	55	0.0	-49.24	403.05	11.81	-37.43
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=NN1CC1CC1	REAL300018501856	0	52	0.0	-33.07	375.53	10.12	-22.95
CC(CCC1=CC=CN=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501857	0	53	0.0	-42.65	378.90	10.51	-32.14
CC(C)C1=CC=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501858	0	54	0.0	-36.08	390.17	12.20	-23.88
NS(=O)(=O)C1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)O1	REAL300018501859	0	47	0.0	-42.60	367.37	3.41	-39.19
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1	REAL300018501860	0	56	0.0	-41.74	405.51	13.15	-28.59
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCC2(CCOCC2)CC1	REAL300018501861	0	59	0.0	-52.54	392.56	9.81	-42.73
COC1=CN=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1C	REAL300018501862	0	51	0.0	-37.27	367.60	8.44	-28.83
NC1=C(Cl)C=CC=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501863	0	47	0.0	-35.56	353.89	8.92	-26.64
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CCC1=CC=C(F)C=C1Cl	REAL300018501864	0	48	0.0	-54.95	374.26	11.52	-43.43
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC2=CN=CC=C2O1	REAL300018501865	0	47	0.0	-37.90	352.51	9.06	-28.84
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(C(F)(F)F)S1	REAL300018501866	0	45	0.0	-52.65	364.73	10.62	-42.03
CC1=C2C=C(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)NC2=CC=C1	REAL300018501867	0	52	0.0	-37.81	382.42	10.89	-26.92
CCOC1CCC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018501868	0	55	0.0	-46.19	384.32	9.80	-36.39
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CSC(C(F)(F)F)=C1	REAL300018501869	0	45	0.0	-37.49	360.56	10.42	-27.07
CCCOC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C(C)=C1	REAL300018501870	0	58	0.0	-48.03	421.57	11.96	-36.07
COC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1OC1CC1	REAL300018501871	0	57	0.0	-41.03	419.45	11.17	-29.86
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCC2(CCCC2)CC1	REAL300018501872	0	58	0.0	-37.36	383.57	11.67	-25.69
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(C(F)F)N=C1	REAL300018501873	0	47	0.0	-40.98	357.97	9.39	-31.59
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCC2=CC=CC=C2CC1	REAL300018501874	0	55	0.0	-39.84	379.50	12.14	-27.70
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=NC=C(Br)S1	REAL300018501875	0	41	0.0	-39.17	336.43	8.15	-31.02
CCC1(C)CCC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018501876	0	57	0.0	-48.93	380.29	11.07	-37.86
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCCC2=CC=CC=C2C1	REAL300018501877	0	55	0.0	-39.83	374.67	11.97	-27.86
CN1C=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C(C(F)F)=N1	REAL300018501878	0	48	0.0	-43.86	361.38	8.97	-34.89
CC([NH2+][C@H](CC(=O)[O-])CC1CCCCC1)C1CCCCCC1	REAL300018501879	0	57	0.0	-33.21	367.34	11.02	-22.19
CC([NH2+][C@H](CC(=O)[O-])CC1CCCCC1)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018501880	0	57	0.0	-34.41	408.99	12.30	-22.11
CCC1(CC)CCC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018501881	0	60	0.0	-49.01	394.99	11.57	-37.44
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=CC2=C1CCOC2	REAL300018501882	0	53	0.0	-37.14	376.71	10.26	-26.88
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1CC1C1=CC=C(F)C=C1	REAL300018501883	0	52	0.0	-55.62	383.95	12.24	-43.38
CC(CC1=COC2=CC=CC=C12)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501884	0	54	0.0	-31.93	386.81	11.67	-20.26
NS(=O)(=O)C1=CC=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501885	0	50	0.0	-50.58	384.18	5.22	-45.36
CCCN1N=CC=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501886	0	51	0.0	-38.65	366.73	9.40	-29.25
CC1=CC=C2C=C(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)NC2=C1	REAL300018501887	0	52	0.0	-39.82	383.16	10.86	-28.96
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=C2CCCN2N=C1	REAL300018501888	0	49	0.0	-36.03	356.43	8.88	-27.15
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=NN2CCCC2=C1	REAL300018501889	0	49	0.0	-34.47	356.49	8.79	-25.68
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=NC=C(C(F)(F)F)S1	REAL300018501890	0	44	0.0	-40.64	355.30	8.59	-32.05
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=CC(F)=C1OC(F)F	REAL300018501891	0	49	0.0	-40.21	373.81	10.01	-30.20
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501892	0	53	0.0	-55.04	392.75	11.96	-43.08
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCCCC(C2=CC=CC=C2)C1	REAL300018501893	0	61	0.0	-38.75	416.59	13.25	-25.50
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC2=CC=CN=C2O1	REAL300018501894	0	47	0.0	-37.83	352.61	7.76	-30.07
CC1=CC(C2=CC=C(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)C=C2)=CC(C)=C1	REAL300018501895	0	61	0.0	-38.77	446.98	15.04	-23.73
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCCC1C1=CC=C(Cl)C=C1	REAL300018501896	0	55	0.0	-36.88	397.66	12.79	-24.09
CC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=CC=C1N1C=NC=N1	REAL300018501897	0	54	0.0	-45.43	403.30	13.85	-31.58
CCC1CCCC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018501898	0	57	0.0	-32.73	371.75	11.11	-21.62
CC1(C)CCCC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018501899	0	57	0.0	-39.24	363.02	10.64	-28.60
CC(C)(C)C1CCCC([NH2+][C@H](CC(=O)[O-])CC2CCCCC2)CC1	REAL300018501900	0	63	0.0	-32.89	404.14	11.96	-20.93
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC2=CC(F)=CC=C2O1	REAL300018501901	0	48	0.0	-37.62	364.25	10.88	-26.74
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(OCC(F)F)C=C1	REAL300018501902	0	52	0.0	-44.64	394.33	10.84	-33.80
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC2=C(C=C1OC(F)F)OCO2	REAL300018501903	0	52	0.0	-39.87	393.76	8.57	-31.30
COC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C(Br)=C1	REAL300018501904	0	49	0.0	-45.47	379.62	10.14	-35.33
COCC1=CC=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501905	0	52	0.0	-38.44	384.96	10.00	-28.44
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501906	0	55	0.0	-53.74	429.68	12.58	-41.16
CN(C)CC1=NC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=CS1	REAL300018501907	0	52	0.0	-31.46	391.17	6.78	-24.68
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(SC2=CC=CC=C2)C=C1	REAL300018501908	0	56	0.0	-52.74	434.47	14.44	-38.30
CC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C(OC(F)F)C=C1C	REAL300018501909	0	55	0.0	-47.54	410.76	11.18	-36.36
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501910	0	62	0.0	-36.50	428.29	10.93	-25.57
CC1=CC=C(CC[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018501911	0	51	0.0	-37.05	372.86	11.73	-25.32
COC1=CC(C)=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1OC	REAL300018501912	0	56	0.0	-37.63	401.89	10.06	-27.57
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=CC=C1C1CC1	REAL300018501913	0	52	0.0	-34.61	371.05	12.24	-22.37
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(Cl)=CC(Cl)=C1[N+](=O)[O-]	REAL300018501914	0	47	0.0	-47.59	387.36	12.21	-35.38
CC1=C(Br)C=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)S1	REAL300018501915	0	45	0.0	-36.17	361.50	10.73	-25.44
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CCC1=CC=C(F)C=C1F	REAL300018501916	0	48	0.0	-55.85	367.21	11.20	-44.65
CC1=CC(C)=CC(CC[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501917	0	54	0.0	-53.79	398.04	12.42	-41.37
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CNN=C1C1=CC=CC(Cl)=C1	REAL300018501918	0	52	0.0	-44.40	398.71	10.68	-33.72
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCCCC1C1=CC=CC=C1Cl	REAL300018501919	0	58	0.0	-40.60	421.02	13.53	-27.07
COC1=CC=C(CC(C)[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C(C)=C1OC	REAL300018501920	0	62	0.0	-32.80	429.89	10.92	-21.88
COC1=CC=C(N2C=C(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)C=N2)C=C1	REAL300018501921	0	56	0.0	-45.18	418.27	10.79	-34.39
CC(CCC1=CSC=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501922	0	51	0.0	-38.07	374.05	11.23	-26.84
COCCC1=CC=C(OCC(C)[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1	REAL300018501923	0	62	0.0	-39.79	445.47	10.69	-29.10
CCC(CC1=CC=C(Br)C=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501924	0	54	0.0	-40.30	392.40	12.03	-28.27
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501925	0	55	0.0	-44.53	421.27	12.71	-31.82
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=C(F)C=NC=C1Br	REAL300018501926	0	44	0.0	-31.79	348.64	9.06	-22.73
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1	REAL300018501927	0	58	0.0	-50.49	419.84	13.85	-36.64
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCCC1C1=CC=C(C(F)(F)F)C=C1	REAL300018501928	0	58	0.0	-36.13	421.53	13.39	-22.74
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CNN=C1C1=CSC=C1	REAL300018501929	0	49	0.0	-36.63	374.67	9.25	-27.38
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(C2=CC=CC=N2)=NN1	REAL300018501930	0	51	0.0	-40.38	386.13	8.52	-31.86
CC(CC1=CN(C)N=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501931	0	51	0.0	-33.44	361.17	9.00	-24.44
CN1N=CC2=CC(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)=CN=C21	REAL300018501932	0	50	0.0	-46.66	374.26	9.41	-37.25
CC(CCC1=CC=C(F)C=C1F)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501933	0	54	0.0	-38.61	395.10	12.34	-26.27
CC(C)SC1=CC=CC(Cl)=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501934	0	55	0.0	-29.58	417.06	12.94	-16.64
C[N@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501935	0	66	1.0	-82.94	446.58	14.07	-68.87
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501935	1	66	1.0	-85.24	450.15	14.25	-70.99
CN(CC1=CC=CC=C1)CC(C)(C)C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501935	1	65	0.0	-36.04	451.79	12.47	-23.57
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501936	0	57	0.0	-42.16	409.97	12.41	-29.75
COCC(CC1CCOCC1)[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501937	0	59	0.0	-32.56	391.23	8.94	-23.62
CN1C=C(CCC[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=N1	REAL300018501938	0	51	0.0	-42.82	375.78	9.63	-33.19
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCCC1C1=CC=CC=C1Cl	REAL300018501939	0	55	0.0	-38.27	395.33	13.24	-25.03
CN1CCN(C2=NC=C(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)C=N2)CC1	REAL300018501940	0	60	0.0	-55.18	437.23	8.59	-46.59
C[NH+]1CCN(C2=NC=C(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)C=N2)CC1	REAL300018501940	1	61	1.0	-76.98	436.22	10.93	-66.05
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CC=C(C2=CC=C(Cl)C=C2)CC1	REAL300018501941	0	56	0.0	-41.19	415.83	13.60	-27.59
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=C(C2CC2)N(C2=CC=CC=C2)N=N1	REAL300018501942	0	58	0.0	-45.22	425.01	11.61	-33.61
CN1C2=CC=C(C(F)(F)F)C=C2N=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501943	0	54	0.0	-49.30	415.31	11.63	-37.67
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCCC1C1=CC=CC(C(F)(F)F)=C1	REAL300018501944	0	58	0.0	-33.13	413.51	13.77	-19.36
CC1CCC2=C(C1)SC(C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1)=N2	REAL300018501945	0	54	0.0	-38.71	399.22	10.62	-28.09
CCC1=CN=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)S1	REAL300018501946	0	47	0.0	-38.26	358.14	9.01	-29.25
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=CC=C1N1CCCCC1	REAL300018501947	0	60	0.0	-33.00	422.70	12.17	-20.83
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCC2COCCC2C1	REAL300018501948	0	56	0.0	-39.14	372.09	9.51	-29.63
CC1(C)CC2(CC([NH2+][C@H](CC(=O)[O-])CC3CCCCC3)C2)CO1	REAL300018501949	0	56	0.0	-35.95	389.35	9.66	-26.29
CC1CC2(CC([NH2+][C@H](CC(=O)[O-])CC3CCCCC3)C2)CO1	REAL300018501950	0	53	0.0	-36.25	369.51	8.99	-27.26
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCOC2=CC=CC=C2C1	REAL300018501951	0	53	0.0	-36.30	375.29	10.45	-25.85
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCCC2=C(C=CS2)C1	REAL300018501952	0	52	0.0	-40.63	367.61	11.17	-29.46
CN1C=NC2=CC=CC(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)=C21	REAL300018501953	0	51	0.0	-36.92	363.21	11.28	-25.64
COC1=CC=C(C)C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501954	0	52	0.0	-33.30	371.73	10.16	-23.14
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=NOC(C2CCC2)=C1	REAL300018501955	0	51	0.0	-32.10	375.11	10.54	-21.56
CC1(C2=CC(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)=NO2)CC1	REAL300018501956	0	51	0.0	-32.31	377.47	10.42	-21.89
CCC1=CC=CC=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501957	0	51	0.0	-45.58	367.41	11.59	-33.99
CC1=CC(F)=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501958	0	48	0.0	-41.02	357.72	11.01	-30.01
CC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C(C)=C1C	REAL300018501959	0	54	0.0	-33.68	378.33	11.98	-21.70
CC(C)(C)C1=CC=CC=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501960	0	57	0.0	-31.42	379.82	12.28	-19.14
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN=C2CCCCCN12	REAL300018501961	0	55	0.0	-42.07	386.04	10.69	-31.38
COC1=CC=C2SC(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)=CC2=C1	REAL300018501962	0	52	0.0	-37.39	396.88	11.11	-26.28
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CON=C1C1CC1	REAL300018501963	0	48	0.0	-41.68	358.16	9.89	-31.79
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC(C2=CC=CC=C2)=NO1	REAL300018501964	0	51	0.0	-39.13	384.91	11.44	-27.69
CCN1CCC2=CC(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)=CC=C21	REAL300018501965	0	57	0.0	-37.30	402.40	10.41	-26.89
CC1(C)CC2(CO1)CCC([NH2+][C@H](CC(=O)[O-])CC1CCCCC1)CC2	REAL300018501966	0	62	0.0	-42.75	410.60	10.39	-32.36
CSC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1Cl	REAL300018501967	0	49	0.0	-36.75	384.81	11.76	-24.99
CC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=CC=C1C1CC1	REAL300018501968	0	55	0.0	-36.27	396.37	12.90	-23.37
COC1=CC=CC2=C1CCCC([NH2+][C@H](CC(=O)[O-])CC1CCCCC1)C2	REAL300018501969	0	59	0.0	-41.08	402.65	11.36	-29.72
CCOC1=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=CC=N1	REAL300018501970	0	51	0.0	-42.91	378.89	7.92	-34.99
CC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1C1CC1	REAL300018501971	0	55	0.0	-35.71	396.33	12.90	-22.81
CC1=NN(C2=CC=C(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)C(C)=C2)C=C1	REAL300018501972	0	58	0.0	-43.94	422.57	12.64	-31.30
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C(C(F)(F)C(F)(F)F)C=C1	REAL300018501973	0	51	0.0	-40.18	401.16	12.17	-28.01
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501974	0	55	0.0	-52.87	424.05	12.61	-40.26
CC1=NN(C2=CC=C(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)C=C2)C=C1Cl	REAL300018501975	0	55	0.0	-55.36	430.63	12.61	-42.75
CC(C)CC1CCCC1[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501976	0	57	0.0	-32.37	378.12	11.91	-20.46
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN=C(C2CCOCC2)O1	REAL300018501977	0	55	0.0	-52.38	406.00	6.78	-45.60
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=NOC(C2CC2)=C1	REAL300018501978	0	48	0.0	-32.49	358.48	9.99	-22.50
CC1OC2=CC=C(C[NH2+][C@H](CC(=O)[O-])CC3CCCCC3)C=C2C1C	REAL300018501979	0	56	0.0	-38.64	403.30	11.38	-27.26
CC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1OC(F)F	REAL300018501980	0	52	0.0	-41.49	389.28	10.60	-30.89
CC(C)C1=CC=C(O)C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501981	0	55	0.0	-34.30	397.96	9.57	-24.73
CC1=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)NN=C1C(F)(F)F	REAL300018501982	0	48	0.0	-55.71	369.24	8.19	-47.52
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCC2(CCC2)CC1	REAL300018501983	0	55	0.0	-37.20	368.94	11.15	-26.05
CC1=CC=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C=C1O	REAL300018501984	0	49	0.0	-39.96	361.04	8.18	-31.78
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=NC(C2CC2)=CS1	REAL300018501985	0	48	0.0	-39.90	365.80	9.53	-30.37
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN(CC2CC2)N=N1	REAL300018501986	0	51	0.0	-34.63	379.50	9.19	-25.44
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C2CCOC2=C1	REAL300018501987	0	50	0.0	-41.52	365.80	10.12	-31.40
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=NC2=C(CCCC2)N1	REAL300018501988	0	52	0.0	-33.20	372.85	9.33	-23.87
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=C2COCCC2=C1	REAL300018501989	0	53	0.0	-37.99	383.64	10.37	-27.62
CC1=CC=CC(F)=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501990	0	48	0.0	-39.16	352.28	10.80	-28.36
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CC=CC=C1C1CCC1	REAL300018501991	0	55	0.0	-34.42	387.73	12.71	-21.71
CN1C=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)C(C2CCOCC2)=N1	REAL300018501992	0	59	0.0	-41.21	427.72	9.44	-31.77
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1	REAL300018501993	0	53	0.0	-42.99	394.19	10.12	-32.87
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CC(COCC2=CC=CC=C2)C1	REAL300018501994	0	59	0.0	-39.42	428.47	12.09	-27.33
CSC1=CC=CC(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)=C1	REAL300018501995	0	49	0.0	-40.22	370.16	11.29	-28.93
CC(C)(C)N1N=CC=C1C[NH2+][C@H](CC(=O)[O-])CC1CCCCC1	REAL300018501996	0	54	0.0	-35.73	371.46	9.51	-26.22
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CCC2=CC(Cl)=CC=C2C1	REAL300018501997	0	52	0.0	-34.26	376.54	12.15	-22.11
CC(C)C1=C(C[NH2+][C@H](CC(=O)[O-])CC2CCCCC2)N(C)N=C1	REAL300018501998	0	54	0.0	-50.30	396.02	9.80	-40.50
O=C([O-])C[C@H](CC1CCCCC1)[NH2+]C1CC(C2=CC=CC=C2Br)C1	REAL300018501999	0	52	0.0	-54.11	395.20	12.59	-41.52
CCC([NH2+][C@H](CC(=O)[O-])CC1CCCCC1)C(C)CC1=CC=CC=C1	REAL300018502000	0	60	0.0	-35.24	406.88	13.04	-22.20
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC(Cl)=CC=C1[N+](=O)[O-]	REAL300018503513	0	44	0.0	-34.95	343.16	10.87	-24.08
CC1(C)CC([NH2+]C(CC(=O)[O-])CC2CCCC2)CC(C)(C)C1	REAL300018503514	0	57	0.0	-37.32	374.57	10.70	-26.62
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCC2=CC(Br)=CC=C2C1	REAL300018503515	0	49	0.0	-39.09	372.91	11.85	-27.24
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503516	0	55	0.0	-37.04	387.11	11.70	-25.34
COC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C(Cl)=C1OC	REAL300018503517	0	50	0.0	-29.95	375.86	9.28	-20.67
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(C2=CC=CS2)C=C1	REAL300018503518	0	49	0.0	-36.32	369.77	12.23	-24.09
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=CC=CC=C2S1	REAL300018503519	0	45	0.0	-36.85	340.34	11.16	-25.69
CC(C)OC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503520	0	52	0.0	-33.76	371.47	10.46	-23.30
CCCCCCCOC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503521	0	64	0.0	-33.40	460.86	13.76	-19.64
CC(C[NH2+]C(CC(=O)[O-])CC1CCCC1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018503522	0	63	0.0	-50.27	450.63	14.09	-36.18
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=C2NC=CC2=CC=C1	REAL300018503523	0	46	0.0	-36.29	344.11	9.76	-26.53
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CSC([N+](=O)[O-])=C1	REAL300018503524	0	41	0.0	-47.65	325.57	9.47	-38.18
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC=C1N1CCOCC1	REAL300018503525	0	55	0.0	-31.69	393.70	9.07	-22.62
CC(C)CC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503526	0	54	0.0	-33.11	383.59	12.29	-20.82
CC1=CC=C(C2=CC=CC(C[NH2+]C(CC(=O)[O-])CC3CCCC3)=C2)C=C1	REAL300018503527	0	55	0.0	-50.16	413.07	13.80	-36.36
COC1=CC=C(Br)C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503528	0	46	0.0	-32.16	345.44	9.45	-22.71
COC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1[N+](=O)[O-]	REAL300018503529	0	48	0.0	-43.17	369.00	10.43	-32.74
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC(Cl)=CC(Cl)=C1	REAL300018503530	0	42	0.0	-38.13	347.38	10.75	-27.38
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503531	0	55	0.0	-33.26	398.49	13.68	-19.58
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC(OC(F)F)=C1	REAL300018503532	0	46	0.0	-52.13	356.71	9.30	-42.83
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CNN=C1C1=CC=C(C(F)(F)F)C=C1	REAL300018503533	0	52	0.0	-40.78	402.42	10.94	-29.84
CCOC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1OCC	REAL300018503534	0	56	0.0	-40.00	415.93	10.73	-29.27
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300018503535	0	45	0.0	-35.43	354.33	11.03	-24.40
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(F)C=C1Br	REAL300018503536	0	42	0.0	-31.70	332.42	10.51	-21.19
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C2OC(F)(F)OC2=C1	REAL300018503537	0	45	0.0	-57.16	357.77	8.85	-48.31
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=NC2=CC=CC=C12	REAL300018503538	0	47	0.0	-34.73	346.16	10.16	-24.57
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC(OC(F)(F)F)=C1	REAL300018503539	0	46	0.0	-51.62	363.30	9.54	-42.08
CS(=O)(=O)C1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503540	0	48	0.0	-42.95	362.72	7.14	-35.81
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503541	0	56	0.0	-35.29	410.61	12.66	-22.63
CC(CCOCC1=CC=CC=C1)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503542	0	55	0.0	-49.66	407.78	11.11	-38.55
O=C([O-])CC(CC1CCCC1)[NH2+]C1CC(C2=CC=C(Cl)C=C2)C1	REAL300018503543	0	49	0.0	-38.87	369.86	11.84	-27.03
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1	REAL300018503544	0	52	0.0	-35.90	393.34	13.53	-22.37
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1	REAL300018503545	0	52	0.0	-51.92	408.24	13.67	-38.25
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(C2=CC=CC(C(F)(F)F)=C2)O1	REAL300018503546	0	52	0.0	-53.37	416.58	12.64	-40.73
COC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C2=CC=CC=C12	REAL300018503547	0	52	0.0	-35.71	379.73	11.11	-24.60
CN1C2=CC=CC=C2N=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503548	0	48	0.0	-49.58	363.72	10.09	-39.49
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C2OCCC2=C1	REAL300018503549	0	47	0.0	-35.62	338.35	9.44	-26.18
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CSC(Br)=C1	REAL300018503550	0	39	0.0	-37.15	317.17	9.35	-27.80
COC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1OCC1=CC=CN=C1	REAL300018503551	0	59	0.0	-44.14	448.83	11.08	-33.06
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC=C1OCC1=CC=NC=C1	REAL300018503552	0	55	0.0	-37.42	414.57	11.47	-25.95
COC1=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C(C2=CC=CC=C2)C=C1OC	REAL300018503553	0	60	0.0	-34.68	441.65	12.54	-22.14
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC=C1OCC1=CC=CN=C1	REAL300018503554	0	55	0.0	-39.36	414.62	11.44	-27.92
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(N2CCCC2)N=C1	REAL300018503555	0	53	0.0	-35.93	378.21	9.53	-26.40
CS(=O)(=O)NC1=CC=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503556	0	50	0.0	-59.49	391.03	6.44	-53.05
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=C2C=CNC2=CC=C1	REAL300018503557	0	46	0.0	-34.91	343.45	9.71	-25.20
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C2C=CNC2=C1	REAL300018503558	0	46	0.0	-38.10	344.84	9.72	-28.38
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC2=C1OC(F)(F)O2	REAL300018503559	0	45	0.0	-30.51	338.96	8.83	-21.68
CC1(C)CCC2=CC(C[NH2+]C(CC(=O)[O-])CC3CCCC3)=CC=C2O1	REAL300018503560	0	56	0.0	-34.25	393.07	11.42	-22.83
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503561	0	57	0.0	-38.65	382.51	11.75	-26.90
CN(C)C1=CC=CC=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503562	0	50	0.0	-29.64	338.46	11.10	-18.54
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1	REAL300018503563	0	51	0.0	-35.38	371.66	11.27	-24.11
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1	REAL300018503564	0	51	0.0	-53.97	386.72	11.40	-42.57
C[NH+]1CCN(C2=CC=C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)C=C2)CC1	REAL300018503565	0	60	1.0	-73.08	425.64	10.78	-62.30
CN1CCN(C2=CC=C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)C=C2)CC1	REAL300018503565	1	59	0.0	-37.36	422.69	8.40	-28.96
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503566	0	58	0.0	-35.99	415.52	7.38	-28.61
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1	REAL300018503567	0	51	0.0	-38.32	383.20	8.09	-30.23
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCN(C2=CN=CC=N2)CC1	REAL300018503568	0	52	0.0	-35.01	359.69	7.39	-27.62
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1	REAL300018503569	0	57	0.0	-32.66	408.24	10.57	-22.09
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCN(CC2=CC=CC=C2Cl)CC1	REAL300018503570	0	57	0.0	-33.05	411.59	10.54	-22.51
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCN(CC2=CC=CC=N2)CC1	REAL300018503571	0	56	0.0	-50.41	403.51	8.23	-42.18
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1	REAL300018503572	0	49	0.0	-36.44	370.06	10.97	-25.47
CC1=NN(C2=CC=C(Cl)C=C2)C(C)=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503573	0	55	0.0	-36.32	414.12	12.20	-24.12
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1	REAL300018503574	0	49	0.0	-36.08	380.37	11.44	-24.64
CC1=NN(C2=CC=C(F)C=C2F)C(C)=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503575	0	55	0.0	-33.84	412.06	11.95	-21.89
CC(C)(C)N1C=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=N1	REAL300018503576	0	51	0.0	-38.32	368.65	9.51	-28.81
CC1=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CC(C)=C1OCC1=CC=CC=N1	REAL300018503577	0	61	0.0	-40.34	459.32	12.78	-27.56
C[NH+]1CCN(C2=CC=CC(Cl)=C2C[NH2+]C(CC(=O)[O-])CC2CCCC2)CC1	REAL300018503578	0	60	1.0	-45.62	421.57	11.68	-33.94
CN1CCN(C2=CC=CC(Cl)=C2C[NH2+]C(CC(=O)[O-])CC2CCCC2)CC1	REAL300018503578	1	59	0.0	-32.11	435.27	9.73	-22.38
CN(C1=CC=CC=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1)C1CC[NH+](C)CC1	REAL300018503579	0	66	1.0	-74.90	454.08	12.71	-62.19
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(OCC(F)(F)F)C=C1	REAL300018503580	0	49	0.0	-36.12	373.35	10.30	-25.82
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300018503581	0	62	1.0	-66.96	434.22	12.58	-54.38
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC(Cl)=CC=C1OC(F)F	REAL300018503582	0	46	0.0	-33.60	364.45	10.04	-23.56
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1	REAL300018503583	0	49	0.0	-38.58	387.78	12.92	-25.66
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CNN=C1C1=CC=C2OCOC2=C1	REAL300018503584	0	52	0.0	-39.09	375.58	8.16	-30.93
COC1=CC=CC(C2=NNC=C2C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503585	0	53	0.0	-40.20	379.58	8.84	-31.36
COC1=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CC=C1OCC(F)(F)F	REAL300018503586	0	53	0.0	-57.06	418.34	10.33	-46.73
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CN=C(N2CCCC2)N=C1	REAL300018503587	0	52	0.0	-42.83	382.54	9.58	-33.25
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1	REAL300018503588	0	55	0.0	-37.14	408.57	11.12	-26.02
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1	REAL300018503589	0	55	0.0	-51.84	421.33	11.33	-40.51
C[NH+](C)CCOC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503590	0	58	1.0	-66.77	410.26	11.29	-55.48
CC(C)C1=NN(C)C=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503591	0	51	0.0	-35.94	374.96	9.54	-26.40
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC(Br)=C2OCCOC2=C1	REAL300018503592	0	48	0.0	-37.95	367.27	9.43	-28.52
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(N2C=CC(C(F)(F)F)=N2)C=C1	REAL300018503593	0	52	0.0	-44.94	401.95	11.77	-33.17
COCCOC1=CC=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503594	0	53	0.0	-50.32	402.28	9.24	-41.08
COC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1Cl	REAL300018503595	0	46	0.0	-43.10	359.01	9.54	-33.56
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=CC(Br)=CC=C2OC1	REAL300018503596	0	48	0.0	-35.29	369.07	10.69	-24.60
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=CC(Cl)=CC(Cl)=C2OC1	REAL300018503597	0	48	0.0	-38.55	381.60	11.17	-27.38
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CSC(C2=CC=CC=N2)=N1	REAL300018503598	0	47	0.0	-52.85	377.56	8.67	-44.18
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300018503599	0	50	0.0	-36.40	370.93	9.50	-26.90
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503600	0	54	0.0	-47.91	398.68	11.31	-36.60
COC1=NC=C(Br)C=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503601	0	45	0.0	-32.73	360.97	7.12	-25.61
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(Br)C=N1	REAL300018503602	0	41	0.0	-50.75	333.59	8.51	-42.24
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CN=C(N2CCOCC2)S1	REAL300018503603	0	51	0.0	-35.86	377.12	6.95	-28.91
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC2=NC=CC=C12	REAL300018503604	0	47	0.0	-35.86	346.31	10.22	-25.64
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC(OCC(F)(F)F)=C1	REAL300018503605	0	49	0.0	-51.64	388.38	10.41	-41.23
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC2=C1OCCO2	REAL300018503606	0	48	0.0	-34.59	352.76	9.10	-25.49
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC2=C1OCCCO2	REAL300018503607	0	51	0.0	-38.91	369.97	9.90	-29.01
O=C([O-])CC(CC1CCCC1)[NH2+]C1CC(C2=CC=CC(Cl)=C2)C1	REAL300018503608	0	49	0.0	-42.27	363.58	11.90	-30.37
O=C([O-])CC(CC1CCCC1)[NH2+]C1CC(C2=CC=CC(Br)=C2)C1	REAL300018503609	0	49	0.0	-42.27	368.15	12.00	-30.27
O=C([O-])CC(CC1CCCC1)[NH2+]C1CC(C2=CC=CC=C2Cl)C1	REAL300018503610	0	49	0.0	-37.29	364.38	11.64	-25.65
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1	REAL300018503611	0	50	0.0	-37.90	370.59	10.87	-27.03
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CN=C(N2CCOCC2)N=C1	REAL300018503612	0	53	0.0	-38.04	379.58	7.96	-30.08
CCCN1C2=CC=CC=C2N=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503613	0	54	0.0	-49.75	403.19	11.81	-37.94
CCCOC1=CC=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503614	0	52	0.0	-48.52	390.15	10.77	-37.75
C#CCCOC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503615	0	51	0.0	-34.91	380.65	11.16	-23.75
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC(C2=CC=CC=C2)=CS1	REAL300018503616	0	49	0.0	-35.29	369.22	12.21	-23.08
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(F)C(C2=CC=CS2)=C1	REAL300018503617	0	49	0.0	-34.98	379.13	12.40	-22.58
CC1=C2C=C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)C=NC2=NN1	REAL300018503618	0	47	0.0	-49.08	345.46	8.13	-40.95
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC(OC2CCCC2)=C1	REAL300018503619	0	56	0.0	-48.10	412.26	11.96	-36.14
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC=C1N1C=NC=N1	REAL300018503620	0	48	0.0	-35.25	336.41	12.12	-23.13
CN1C=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C(C2=CC=CN=C2)=N1	REAL300018503621	0	51	0.0	-36.22	369.00	9.12	-27.10
CN1C=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C(C2=CC=NC=C2)=N1	REAL300018503622	0	51	0.0	-35.09	370.85	8.88	-26.21
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CN=C2C=CC=CN12	REAL300018503623	0	45	0.0	-34.26	331.03	10.10	-24.16
CN(C)C1=NC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)S1	REAL300018503624	0	46	0.0	-34.82	345.07	8.55	-26.27
CC(C)OC1=CC=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503625	0	52	0.0	-49.77	388.10	10.62	-39.15
CN1C=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C(C2=CC3=CC=CC=C3O2)=N1	REAL300018503626	0	55	0.0	-38.43	418.52	11.93	-26.50
CC1=CC=C(C2=NC(C[NH2+]C(CC(=O)[O-])CC3CCCC3)=CS2)C=C1	REAL300018503627	0	51	0.0	-41.60	400.16	11.20	-30.40
CC(C)C1=NC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CS1	REAL300018503628	0	47	0.0	-47.63	365.06	8.77	-38.86
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CSC(C2CC2)=N1	REAL300018503629	0	45	0.0	-40.20	350.36	8.97	-31.23
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC(OCC2=CC=CC=C2F)=C1	REAL300018503630	0	56	0.0	-50.88	432.28	13.19	-37.69
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CSC(COC2=CC=CC=C2)=N1	REAL300018503631	0	52	0.0	-50.76	413.73	10.04	-40.72
CC(CCC1=CC=CC(F)=C1)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503632	0	51	0.0	-37.98	367.52	11.76	-26.22
CC1=CC=CC(CCC(C)[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503633	0	54	0.0	-35.21	382.51	12.36	-22.85
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503634	0	54	0.0	-38.33	399.84	12.69	-25.64
CC1=CC=C(CCC(C)[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503635	0	54	0.0	-34.71	386.97	12.52	-22.19
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCN(CC2=C(F)C=CC=C2Cl)CC1	REAL300018503636	0	57	0.0	-34.81	411.21	10.33	-24.48
CC(C1=CC=CC=C1)N1CCC([NH2+]C(CC(=O)[O-])CC2CCCC2)C1	REAL300018503637	0	57	0.0	-31.30	394.14	10.04	-21.26
CN1C=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C(C2=CC=C([N+](=O)[O-])C=C2)=N1	REAL300018503638	0	54	0.0	-40.45	401.37	11.51	-28.94
O=C([O-])CC(CC1CCCC1)[NH2+]C1CC[NH+](CC2CC2)CC1	REAL300018503639	0	55	1.0	-77.02	376.12	10.89	-66.13
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCN(CC2CC2)CC1	REAL300018503639	1	54	0.0	-32.35	362.45	8.40	-23.95
CC1=CC=C(OCC2=NC(C[NH2+]C(CC(=O)[O-])CC3CCCC3)=CS2)C=C1	REAL300018503640	0	55	0.0	-50.75	435.14	10.72	-40.03
CC(C)=CCOC1=CC=C(CCC(C)[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503641	0	65	0.0	-36.06	469.11	14.10	-21.96
CC(C)(C)C1=NC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CS1	REAL300018503642	0	50	0.0	-47.31	384.00	9.28	-38.03
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CSC(C2=CSC=C2)=N1	REAL300018503643	0	45	0.0	-48.97	373.18	9.47	-39.50
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(C2=CC=CC(F)=C2)S1	REAL300018503644	0	49	0.0	-39.63	377.46	12.48	-27.15
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCN(C2=CC=C(F)C=C2F)CC1	REAL300018503645	0	54	0.0	-51.59	401.43	10.42	-41.17
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=NC=CN=C2C=C1	REAL300018503646	0	46	0.0	-45.61	349.52	8.11	-37.50
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC=C1OC1CCCC1	REAL300018503647	0	56	0.0	-33.99	404.76	12.23	-21.76
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CN2C=C(Cl)C=CC2=N1	REAL300018503648	0	45	0.0	-51.03	360.99	10.75	-40.28
CC(C)(C)C1=NC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)S1	REAL300018503649	0	50	0.0	-33.65	370.33	9.42	-24.23
CC(C)C[NH+]1CCC([NH2+]C(CC(=O)[O-])CC2CCCC2)CC1	REAL300018503650	0	57	1.0	-102.71	391.49	11.04	-91.67
CC(C)CN1CCC([NH2+]C(CC(=O)[O-])CC2CCCC2)CC1	REAL300018503650	1	56	0.0	-48.23	390.50	9.02	-39.21
COC1=CC=C(OCC2=CC=CC=N2)C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503651	0	59	0.0	-33.79	441.38	10.79	-23.00
CC1=CC=C(C2=CC=C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)S2)C=C1	REAL300018503652	0	52	0.0	-36.57	392.45	13.09	-23.48
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC([N+](=O)[O-])=CC=C1OC(F)F	REAL300018503653	0	48	0.0	-36.92	375.93	10.20	-26.72
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503654	0	46	0.0	-31.32	361.59	10.28	-21.04
C#CCOC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503655	0	48	0.0	-35.42	359.16	10.39	-25.03
CCC(CCC1=CC=C(Br)C=C1)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503656	0	54	0.0	-40.35	400.44	13.22	-27.13
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(OC2=CC(F)=CC(F)=C2)C=C1	REAL300018503657	0	53	0.0	-36.12	404.82	12.63	-23.49
CCOC1=C(OC)C=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1OC	REAL300018503658	0	57	0.0	-42.33	427.67	9.80	-32.53
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCN(CC2=CC=NC=C2)CC1	REAL300018503659	0	56	0.0	-38.06	398.71	8.41	-29.65
CC(C)(C)[NH+]1CCC([NH2+]C(CC(=O)[O-])CC2CCCC2)CC1	REAL300018503660	0	57	1.0	-69.64	376.92	10.25	-59.39
CC(C)(C)N1CCC([NH2+]C(CC(=O)[O-])CC2CCCC2)CC1	REAL300018503660	1	56	0.0	-28.75	362.89	8.06	-20.69
COCCCOC1=CC=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503661	0	56	0.0	-50.45	423.98	9.81	-40.64
COC1=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CC=C1SC	REAL300018503662	0	50	0.0	-41.15	382.39	10.04	-31.11
CCC(C)OC1=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CC=C1OC	REAL300018503663	0	59	0.0	-39.71	432.82	11.22	-28.49
C=C(C)COC1=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CC=C1OC	REAL300018503664	0	57	0.0	-40.85	426.40	11.17	-29.68
COC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1OCCC(C)C	REAL300018503665	0	62	0.0	-39.92	454.65	11.91	-28.01
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCN(CCN2CCOCC2)CC1	REAL300018503666	0	63	0.0	-30.51	421.16	5.66	-24.85
CCOCC1=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CC=C1OC	REAL300018503667	0	56	0.0	-34.70	417.06	9.90	-24.80
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC(C2=CC=CC=C2)=NN1	REAL300018503668	0	49	0.0	-39.01	363.57	9.59	-29.42
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503669	0	51	0.0	-36.95	388.04	10.84	-26.11
CC1=NN(C)C(OCC(F)(F)F)=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503670	0	52	0.0	-33.16	406.95	8.44	-24.72
CCCC(CC1=CC=CC=C1)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503671	0	54	0.0	-39.91	376.68	12.50	-27.41
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CN(C2=CC=CC=C2)N=N1	REAL300018503672	0	48	0.0	-55.57	370.20	9.56	-46.01
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=NC(C2=CC=CC=C2)=CS1	REAL300018503673	0	48	0.0	-47.80	380.45	10.49	-37.31
CCN1N=C(C)C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1C	REAL300018503674	0	51	0.0	-36.15	362.52	9.22	-26.93
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503675	0	54	0.0	-36.94	404.30	12.84	-24.10
C=CCOC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1Cl	REAL300018503676	0	50	0.0	-53.44	398.45	11.11	-42.33
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CN=C(C2=CC=CC=C2)S1	REAL300018503677	0	48	0.0	-35.69	368.41	10.66	-25.03
COCCC(CC1=CC=CC(F)=C1)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503678	0	55	0.0	-36.98	383.45	9.95	-27.03
CC(C)CCC1CCCC1[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503679	0	57	0.0	-32.65	383.67	12.16	-20.49
COC1=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C2OC(C)CC2=C1	REAL300018503680	0	54	0.0	-30.51	383.10	9.66	-20.85
CN1N=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C2=CC=CC=C21	REAL300018503681	0	48	0.0	-47.41	367.24	9.66	-37.75
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=C2C=CC=CC2=NN1	REAL300018503682	0	45	0.0	-37.74	326.77	8.17	-29.57
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=NNC2=CC=CC=C21	REAL300018503682	1	45	0.0	-33.74	341.00	8.37	-25.37
CN(C)C1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1F	REAL300018503683	0	50	0.0	-43.24	374.39	9.23	-34.01
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=NC=CN1CC(F)(F)F	REAL300018503684	0	45	0.0	-54.50	354.50	9.23	-45.27
CC1CCCCC1[NH+]1CCC([NH2+]C(CC(=O)[O-])CC2CCCC2)CC1	REAL300018503685	0	64	1.0	-79.41	409.63	12.17	-67.24
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503686	0	57	0.0	-38.50	394.35	12.75	-25.75
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CSC(C2=CC=C3OCOC3=C2)=N1	REAL300018503687	0	51	0.0	-52.52	408.19	9.20	-43.32
CC1(C)CC2=CC(C[NH2+]C(CC(=O)[O-])CC3CCCC3)=CC=C2O1	REAL300018503688	0	53	0.0	-51.57	394.72	10.99	-40.58
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=COC(C2=CC=CC=C2)=N1	REAL300018503689	0	48	0.0	-51.73	373.96	8.17	-43.56
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CSC(C2=CC=CS2)=N1	REAL300018503690	0	45	0.0	-49.72	373.77	9.57	-40.15
CC1=CC=CC(C2=NNC=C2C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503691	0	52	0.0	-37.65	371.48	10.20	-27.45
COC1=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CC(C(F)(F)F)=C1	REAL300018503692	0	49	0.0	-40.92	381.70	9.98	-30.94
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(Br)C=C1Cl	REAL300018503693	0	42	0.0	-28.47	335.20	10.56	-17.91
CC(CSC(C)(C)C)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503694	0	51	0.0	-44.81	372.67	10.48	-34.33
CN(C)C1=NC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)N1C	REAL300018503695	0	50	0.0	-33.43	362.17	8.72	-24.71
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=NC(C2=CC=CC=C2)=CN1	REAL300018503696	0	49	0.0	-54.37	376.22	10.05	-44.32
CC(C)COC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503697	0	55	0.0	-33.39	394.97	11.34	-22.05
COCCOC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503698	0	53	0.0	-35.28	387.00	9.11	-26.17
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503699	0	51	0.0	-40.50	381.66	12.01	-28.49
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1	REAL300018503700	0	46	0.0	-53.91	373.45	9.87	-44.04
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CSC(C2=CC=CC([N+](=O)[O-])=C2)=N1	REAL300018503701	0	50	0.0	-54.89	410.34	11.20	-43.69
CC1=CC(N(C)C)=CC=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503702	0	53	0.0	-33.14	375.84	10.93	-22.21
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C2CCCC2=C1	REAL300018503703	0	49	0.0	-48.25	362.81	11.65	-36.60
CC1=CC=CC=C1CC(C)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503704	0	51	0.0	-48.72	368.50	11.50	-37.22
CC1=CC=CC(CC(C)[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503705	0	51	0.0	-37.44	367.80	11.63	-25.81
COC1=CC2=C(C=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1)OCO2	REAL300018503706	0	49	0.0	-34.42	363.99	7.90	-26.52
COC1=CC(Cl)=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1OC	REAL300018503707	0	50	0.0	-36.71	373.81	9.32	-27.39
CC(C)COC1=CC=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503708	0	55	0.0	-48.28	410.26	11.47	-36.81
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(OCCN2CCOCC2)C=C1	REAL300018503709	0	62	0.0	-35.17	442.03	8.47	-26.70
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(F)C2=CC=CC=C12	REAL300018503710	0	48	0.0	-37.08	356.93	11.79	-25.29
C=CCOC1=C(Cl)C=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1OC	REAL300018503711	0	54	0.0	-39.84	426.94	11.06	-28.78
COC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1CN1C=CC=N1	REAL300018503712	0	56	0.0	-40.16	414.64	10.58	-29.58
CC(C)COC1=CC=CC=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503713	0	55	0.0	-32.97	401.45	11.68	-21.29
CC1(C)CC2=CC=CC(C[NH2+]C(CC(=O)[O-])CC3CCCC3)=C2O1	REAL300018503714	0	53	0.0	-36.92	381.87	10.85	-26.07
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=C(Cl)C=NC=C1Cl	REAL300018503715	0	41	0.0	-29.22	321.23	8.58	-20.64
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=NC2=C(CCCC2)S1	REAL300018503716	0	48	0.0	-31.93	362.44	9.48	-22.45
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=NC=C1Br	REAL300018503717	0	41	0.0	-35.98	312.47	8.39	-27.59
CC(C)(C[NH2+]C(CC(=O)[O-])CC1CCCC1)N1CCOCC1	REAL300018503718	0	54	0.0	-32.90	361.92	6.65	-26.25
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC(F)=CC(Br)=C1	REAL300018503719	0	42	0.0	-52.38	345.88	10.43	-41.95
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503720	0	48	0.0	-43.81	366.24	11.90	-31.91
CN1C=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C(C2=CC=CC=C2)=N1	REAL300018503721	0	52	0.0	-37.44	372.51	10.80	-26.64
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC(N2C=CC=N2)=C1	REAL300018503722	0	49	0.0	-33.38	360.79	10.81	-22.57
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(C(F)(F)F)C=C1[N+](=O)[O-]	REAL300018503723	0	47	0.0	-52.18	376.45	11.32	-40.86
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=CC=NC=C2C=C1	REAL300018503724	0	47	0.0	-37.36	343.31	10.09	-27.27
CC1=C(Br)SC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503725	0	42	0.0	-36.34	334.71	10.07	-26.27
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC2=NNC=C21	REAL300018503726	0	45	0.0	-38.10	325.44	8.21	-29.89
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC2=CNN=C21	REAL300018503727	0	45	0.0	-31.50	325.83	8.56	-22.94
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=CC(Br)=CC=C2O1	REAL300018503728	0	45	0.0	-52.26	366.46	10.88	-41.38
CS(=O)(=O)N1CCC([NH2+]C(CC(=O)[O-])CC2CCCC2)CC1	REAL300018503729	0	50	0.0	-46.80	354.91	5.37	-41.43
COC1=CC(F)=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503730	0	46	0.0	-39.68	349.39	9.06	-30.62
CC(C)(C)C1=NC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=N1	REAL300018503731	0	52	0.0	-53.39	389.07	9.68	-43.71
COC1=CC=CC=C1N1CCC([NH2+]C(CC(=O)[O-])CC2CCCC2)CC1	REAL300018503732	0	58	0.0	-50.78	418.04	9.65	-41.13
CC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C(Cl)=C1	REAL300018503733	0	45	0.0	-27.73	335.31	10.62	-17.11
COC1=CC=C(OC(F)F)C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503734	0	50	0.0	-34.34	377.21	8.81	-25.53
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=C(Cl)C=CC=C1OC(F)F	REAL300018503735	0	46	0.0	-34.93	365.50	9.76	-25.17
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1	REAL300018503736	0	44	0.0	-50.41	354.15	10.73	-39.68
O=C([O-])CC(CC1CCCC1)[NH2+]CCC1=CC=CC(Cl)=C1	REAL300018503737	0	45	0.0	-37.77	343.50	11.00	-26.77
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC(OCCCC2=CC=CC=C2)=C1	REAL300018503738	0	62	0.0	-50.07	471.56	14.57	-35.50
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCCC1C1=CC=CC=C1	REAL300018503739	0	52	0.0	-34.26	354.48	11.97	-22.29
CC1=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CC=C1OC1=CC=CN=C1	REAL300018503740	0	55	0.0	-37.47	403.44	11.19	-26.28
CC(CC1=CC=C(F)C=C1Br)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503741	0	48	0.0	-42.62	369.08	12.05	-30.57
CC1=CC=C(C2=NC=C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)S2)C=C1	REAL300018503742	0	51	0.0	-35.62	389.81	11.34	-24.28
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC(Cl)=CC2=CC=CN=C21	REAL300018503743	0	47	0.0	-34.91	360.47	10.66	-24.25
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=C(Cl)C=CC2=CC=CN=C21	REAL300018503744	0	47	0.0	-29.62	351.18	11.01	-18.61
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(F)C2=CC=CN=C12	REAL300018503745	0	47	0.0	-34.63	355.32	10.44	-24.19
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC(F)=CC2=CC=CN=C21	REAL300018503746	0	47	0.0	-35.45	350.17	10.22	-25.23
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(Cl)C2=CC=CN=C12	REAL300018503747	0	47	0.0	-34.18	364.17	10.82	-23.36
CS(=O)C1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503748	0	47	0.0	-39.47	354.24	8.21	-31.26
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl	REAL300018503749	0	44	0.0	-33.35	342.12	10.62	-22.73
CC(C)CCN1C=CC=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503750	0	55	0.0	-25.98	375.61	11.74	-14.24
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(C2=C(F)C=CC=C2F)O1	REAL300018503751	0	49	0.0	-51.83	392.03	11.80	-40.03
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)O1	REAL300018503752	0	52	0.0	-51.71	404.48	12.38	-39.33
CCC1=CC=C(C2=CC=C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)O2)C=C1	REAL300018503753	0	55	0.0	-50.29	420.43	13.07	-37.22
COC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C(OC(F)F)=C1	REAL300018503754	0	50	0.0	-36.38	377.20	8.82	-27.56
CCN1C=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C(C2=CC=CC=C2)=N1	REAL300018503755	0	55	0.0	-39.39	408.17	12.12	-27.27
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C2CCCCC2=C1	REAL300018503756	0	52	0.0	-47.85	379.99	12.23	-35.62
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCC(C2CCCCC2)CC1	REAL300018503757	0	61	0.0	-35.21	406.31	12.47	-22.74
CC1=CC=C(C(C)C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503758	0	51	0.0	-33.53	362.42	11.68	-21.85
COC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1C(C)(C)C	REAL300018503759	0	58	0.0	-33.69	403.12	11.61	-22.08
CC(C)(C)OC1=CC=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503760	0	55	0.0	-48.24	397.86	10.87	-37.37
NS(=O)(=O)C1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503761	0	47	0.0	-42.61	356.26	4.57	-38.04
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCC2=CC=CC(Cl)=C2C1	REAL300018503762	0	49	0.0	-31.34	352.73	11.23	-20.11
CCOC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C(C)=C1	REAL300018503763	0	52	0.0	-32.93	375.87	10.74	-22.19
COC1=CC(C)=CC=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503764	0	49	0.0	-33.01	359.38	9.92	-23.09
O=C([O-])CC(CC1CCCC1)[NH2+]CC1CCC2=CC=CC=C2C1	REAL300018503765	0	52	0.0	-36.37	364.50	12.15	-24.22
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503766	0	44	0.0	-31.24	351.39	9.00	-22.24
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCC(C2=CC=C(F)C=C2)C1	REAL300018503767	0	52	0.0	-37.52	371.72	11.92	-25.60
COCC1=CSC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503768	0	46	0.0	-34.54	348.75	8.47	-26.07
CCCC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)S1	REAL300018503769	0	48	0.0	-33.14	368.57	11.15	-21.99
CC1=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=CC=C1[N+](=O)[O-]	REAL300018503770	0	47	0.0	-39.38	348.84	11.00	-28.38
CC1=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CC=C1Br	REAL300018503771	0	45	0.0	-34.90	341.94	10.81	-24.09
COC1=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CC=C1Cl	REAL300018503772	0	46	0.0	-40.49	359.01	9.54	-30.95
COC1=CC=CC(C)=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503773	0	49	0.0	-45.14	362.47	9.61	-35.53
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=C2OC=CC2=CC=C1	REAL300018503774	0	45	0.0	-31.10	326.82	10.01	-21.09
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=NN(C2=CC=CC=C2)C=C1	REAL300018503775	0	49	0.0	-50.59	376.19	10.86	-39.73
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CN=C(C(F)(F)F)S1	REAL300018503776	0	41	0.0	-37.84	329.55	8.04	-29.80
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=NN2CCCCC2=C1	REAL300018503777	0	49	0.0	-47.83	361.89	9.07	-38.76
O=C([O-])CC(CC1CCCC1)[NH2+]C1CC2=CC=C(Cl)C=C2C1	REAL300018503778	0	46	0.0	-37.72	344.99	11.07	-26.65
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=C(C=N1)OCCO2	REAL300018503779	0	47	0.0	-50.24	356.73	7.09	-43.15
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CN=C2C=CC(Cl)=CN12	REAL300018503780	0	45	0.0	-35.31	347.76	10.60	-24.71
CC1=CC=CN2C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)=CN=C12	REAL300018503781	0	48	0.0	-34.26	352.49	10.69	-23.57
CN1C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CN=C1Br	REAL300018503782	0	42	0.0	-34.32	324.77	8.55	-25.77
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300018503783	0	48	0.0	-57.24	376.61	9.63	-47.61
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC(C(F)(F)F)=NN1	REAL300018503784	0	42	0.0	-38.49	325.29	7.01	-31.48
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=C(F)C=CC=C2N1	REAL300018503785	0	46	0.0	-40.11	342.23	9.73	-30.38
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=CC=C(F)C=C2N1	REAL300018503786	0	46	0.0	-37.62	342.15	9.66	-27.96
CCOC1=CC=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=N1	REAL300018503787	0	48	0.0	-41.81	362.94	7.32	-34.49
CC1=C(Cl)C=CC=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503788	0	45	0.0	-33.00	339.29	10.88	-22.12
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=CC=NC=C2S1	REAL300018503789	0	44	0.0	-39.05	335.09	9.36	-29.69
CC1=CC=CC2=NC=C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)N21	REAL300018503790	0	48	0.0	-31.96	335.12	10.20	-21.76
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503791	0	54	0.0	-35.63	395.69	10.36	-25.27
CC1=CC(Cl)=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503792	0	45	0.0	-49.61	356.30	10.92	-38.69
COCC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503793	0	49	0.0	-34.34	357.09	9.35	-24.99
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=CC=CC(F)=C2N=C1	REAL300018503794	0	47	0.0	-37.92	349.82	10.05	-27.87
CC1=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CC2=CC=CN=C12	REAL300018503795	0	50	0.0	-53.85	378.53	10.93	-42.92
CCCOC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1C	REAL300018503796	0	55	0.0	-35.08	395.36	11.37	-23.71
COC1=C(C)C=NC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1C	REAL300018503797	0	51	0.0	-46.31	379.77	8.52	-37.79
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503798	0	52	0.0	-33.94	383.67	11.52	-22.42
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCCCC12CCCC2	REAL300018503799	0	55	0.0	-31.41	354.56	11.33	-20.08
CS(=O)(=O)C1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)S1	REAL300018503800	0	45	0.0	-45.79	356.29	6.32	-39.47
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=C2N=CC(Br)=CN2N=C1	REAL300018503801	0	44	0.0	-32.35	345.31	9.53	-22.82
CC(C)(C)C1=CC=C(C2=CC=C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)O2)C=C1	REAL300018503802	0	61	0.0	-50.12	453.66	13.95	-36.17
CC1CC([NH2+]C(CC(=O)[O-])CC2CCCC2)CCN1CC1=CC=CC=C1	REAL300018503803	0	60	0.0	-35.48	417.12	10.92	-24.56
CC1CC([NH2+]C(CC(=O)[O-])CC2CCCC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300018503803	1	61	1.0	-84.17	413.32	12.91	-71.26
CC1CC([NH2+]C(CC(=O)[O-])CC2CCCC2)CC[N@H+]1CC1=CC=CC=C1	REAL300018503803	1	61	1.0	-80.86	407.01	12.29	-68.57
CCC(C)CN(C)C1=CC=C(F)C=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503804	0	62	0.0	-28.79	431.84	13.03	-15.76
CCCCCN(C)C1=CC=C(F)C=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503805	0	62	0.0	-32.49	451.27	13.01	-19.48
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(C(F)F)C=C1	REAL300018503806	0	45	0.0	-34.37	336.19	10.55	-23.82
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=CC(Cl)=CN=C2O1	REAL300018503807	0	44	0.0	-37.18	352.89	7.67	-29.51
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC2=C1CCC2	REAL300018503808	0	49	0.0	-47.22	361.52	11.57	-35.65
CN1C=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C([N+](=O)[O-])=N1	REAL300018503809	0	44	0.0	-42.82	337.80	9.28	-33.54
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=NC(Cl)=CS1	REAL300018503810	0	38	0.0	-42.95	315.24	7.25	-35.70
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CN=C2C=CC(Br)=CN12	REAL300018503811	0	45	0.0	-35.02	352.32	10.71	-24.31
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=NC=CC2=CC=CC=C21	REAL300018503812	0	47	0.0	-45.52	355.03	10.01	-35.51
COC1=CC=CC(Cl)=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503813	0	46	0.0	-30.24	355.16	9.45	-20.79
CC1=NC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)N1C1=CC=CC=C1	REAL300018503814	0	52	0.0	-46.68	396.86	12.02	-34.66
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503815	0	60	0.0	-36.07	435.13	14.30	-21.77
CCCN1N=C(C)C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1C	REAL300018503816	0	54	0.0	-35.93	384.02	9.98	-25.95
CCN(CC)C1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1F	REAL300018503817	0	56	0.0	-42.84	412.75	10.75	-32.09
CCOC1CC([NH2+]C(CC(=O)[O-])CC2CCCC2)C12CCCC2	REAL300018503818	0	56	0.0	-36.31	389.39	10.56	-25.75
COC1=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C(SC)C=C1OC	REAL300018503819	0	54	0.0	-32.26	395.36	9.54	-22.72
CN(C)C1=CC=C(N2CCC([NH2+]C(CC(=O)[O-])CC3CCCC3)CC2)C=C1	REAL300018503820	0	62	0.0	-51.78	436.77	10.43	-41.35
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503821	0	53	0.0	-39.21	384.93	11.98	-27.23
CCCC(C[NH2+]C(CC(=O)[O-])CC1CCCC1)C1=CC=CC=C1	REAL300018503822	0	54	0.0	-29.77	378.17	12.22	-17.55
CC1CC([NH2+]C(CC(=O)[O-])CC2CCCC2)CC(C2=CC=CC=C2)C1	REAL300018503823	0	58	0.0	-32.30	371.66	12.87	-19.43
CC(C)OC1=CC=C(F)C=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503824	0	52	0.0	-33.44	385.00	10.95	-22.49
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=NC2=CC=C(F)C=C2S1	REAL300018503825	0	44	0.0	-48.38	355.38	9.26	-39.12
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC(F)=CC=C1OC(F)F	REAL300018503826	0	46	0.0	-34.02	354.13	9.60	-24.42
COC1=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CC2=CC=CC=C21	REAL300018503827	0	52	0.0	-51.62	391.77	11.34	-40.28
CCOC1=CN=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503828	0	48	0.0	-36.12	348.90	8.03	-28.09
CCOC1=CC(F)=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503829	0	49	0.0	-50.99	375.94	10.04	-40.95
COC1=CC=C(C(C)C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503830	0	52	0.0	-39.14	379.16	10.28	-28.86
CN1N=C(C2CC2)C=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503831	0	49	0.0	-35.12	356.43	9.32	-25.80
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCC2(CCCCC2)CC1	REAL300018503832	0	58	0.0	-35.17	382.39	11.54	-23.63
CC([NH2+]C(CC(=O)[O-])CC1CCCC1)C(C)C1=CC=CC=C1	REAL300018503833	0	51	0.0	-36.53	359.77	11.10	-25.43
O=C([O-])CC(CC1CCCC1)[NH2+]C1CC2=C(C1)C1=CC=CC=C1N2	REAL300018503834	0	50	0.0	-37.72	358.27	10.54	-27.18
CC1CN(CC2=CC=CC=C2)CC1[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503835	0	57	0.0	-34.74	402.62	9.68	-25.06
COC1=CC=CC2=C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)C=CC=C12	REAL300018503836	0	52	0.0	-33.48	379.06	11.39	-22.09
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=NN1CC1CC1	REAL300018503837	0	49	0.0	-30.95	343.83	9.24	-21.71
CC(CCC1=CC=CN=C1)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503838	0	50	0.0	-37.09	358.76	10.17	-26.92
CC(C)C1=CC=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503839	0	51	0.0	-47.72	377.67	11.64	-36.08
NS(=O)(=O)C1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)O1	REAL300018503840	0	44	0.0	-51.11	351.27	2.87	-48.24
O=C([O-])CC(CC1CCCC1)[NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1	REAL300018503841	0	53	0.0	-36.54	384.46	12.43	-24.11
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCC2(CCOCC2)CC1	REAL300018503842	0	56	0.0	-52.07	375.82	9.23	-42.84
COC1=CN=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1C	REAL300018503843	0	48	0.0	-34.10	349.09	8.00	-26.10
NC1=C(Cl)C=CC=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503844	0	44	0.0	-31.71	334.64	8.50	-23.21
O=C([O-])CC(CC1CCCC1)[NH2+]CCC1=CC=C(F)C=C1Cl	REAL300018503845	0	45	0.0	-39.56	346.76	10.95	-28.61
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=CN=CC=C2O1	REAL300018503846	0	44	0.0	-54.30	339.90	8.54	-45.76
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(C(F)(F)F)S1	REAL300018503847	0	42	0.0	-38.42	334.09	9.94	-28.48
CC1=C2C=C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)NC2=CC=C1	REAL300018503848	0	49	0.0	-51.36	370.67	10.32	-41.04
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CSC(C(F)(F)F)=C1	REAL300018503849	0	42	0.0	-34.12	333.97	9.80	-24.32
CCCOC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C(C)=C1	REAL300018503850	0	55	0.0	-32.69	397.36	11.53	-21.16
COC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1OC1CC1	REAL300018503851	0	54	0.0	-40.44	403.03	10.59	-29.85
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCC2(CCCC2)CC1	REAL300018503852	0	55	0.0	-34.39	366.95	11.02	-23.37
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(C(F)F)N=C1	REAL300018503853	0	44	0.0	-38.58	332.03	8.69	-29.89
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCC2=CC=CC=C2CC1	REAL300018503854	0	52	0.0	-39.09	365.57	11.59	-27.50
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=NC=C(Br)S1	REAL300018503855	0	38	0.0	-47.40	323.78	7.61	-39.79
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCCC2=CC=CC=C2C1	REAL300018503856	0	52	0.0	-36.66	357.53	11.64	-25.02
CN1C=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C(C(F)F)=N1	REAL300018503857	0	45	0.0	-33.93	339.90	8.56	-25.37
CC([NH2+]C(CC(=O)[O-])CC1CCCC1)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018503858	0	54	0.0	-28.80	394.24	12.12	-16.68
CCC1(CC)CCC([NH2+]C(CC(=O)[O-])CC2CCCC2)CC1	REAL300018503859	0	57	0.0	-33.59	368.68	10.88	-22.71
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC2=C1CCOC2	REAL300018503860	0	50	0.0	-48.10	364.17	9.70	-38.40
O=C([O-])CC(CC1CCCC1)[NH2+]CC1CC1C1=CC=C(F)C=C1	REAL300018503861	0	49	0.0	-35.48	361.01	11.92	-23.56
CC(CC1=COC2=CC=CC=C12)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503862	0	51	0.0	-40.83	365.17	11.31	-29.52
NS(=O)(=O)C1=CC=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503863	0	47	0.0	-57.21	371.47	4.69	-52.52
CC1=CC=C2C=C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)NC2=C1	REAL300018503864	0	49	0.0	-35.07	357.11	10.25	-24.82
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=NC=C(C(F)(F)F)S1	REAL300018503865	0	41	0.0	-49.55	342.65	8.05	-41.50
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC(F)=C1OC(F)F	REAL300018503866	0	46	0.0	-30.90	344.86	9.65	-21.25
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503867	0	50	0.0	-54.82	373.83	11.25	-43.57
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCCCC(C2=CC=CC=C2)C1	REAL300018503868	0	58	0.0	-35.83	395.47	12.79	-23.04
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=CC=CN=C2O1	REAL300018503869	0	44	0.0	-56.05	339.94	7.22	-48.83
CC1=CC(C2=CC=C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)C=C2)=CC(C)=C1	REAL300018503870	0	58	0.0	-34.89	419.02	14.35	-20.54
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCCC1C1=CC=C(Cl)C=C1	REAL300018503871	0	52	0.0	-40.22	381.69	12.25	-27.97
CC1=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CC=C1N1C=NC=N1	REAL300018503872	0	51	0.0	-42.04	376.21	13.12	-28.92
CC(C)(C)C1CCCC([NH2+]C(CC(=O)[O-])CC2CCCC2)CC1	REAL300018503873	0	60	0.0	-40.31	386.94	11.33	-28.98
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=CC(F)=CC=C2O1	REAL300018503874	0	45	0.0	-52.92	351.59	10.34	-42.58
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(OCC(F)F)C=C1	REAL300018503875	0	49	0.0	-36.90	366.38	10.16	-26.74
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=C(C=C1OC(F)F)OCO2	REAL300018503876	0	49	0.0	-36.81	373.75	8.19	-28.62
COC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C(Br)=C1	REAL300018503877	0	46	0.0	-32.26	355.49	9.73	-22.53
COCC1=CC=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503878	0	49	0.0	-49.91	372.52	9.44	-40.47
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503879	0	52	0.0	-35.42	394.83	11.79	-23.63
CN(C)CC1=NC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CS1	REAL300018503880	0	49	0.0	-39.55	376.47	6.42	-33.13
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(SC2=CC=CC=C2)C=C1	REAL300018503881	0	53	0.0	-36.56	402.53	13.69	-22.87
CC1=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C(OC(F)F)C=C1C	REAL300018503882	0	52	0.0	-34.10	386.13	10.74	-23.36
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503883	0	59	0.0	-37.64	402.10	10.03	-27.61
COC1=CC(C)=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1OC	REAL300018503884	0	53	0.0	-35.74	383.92	9.64	-26.10
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC=C1C1CC1	REAL300018503885	0	49	0.0	-45.64	360.29	11.72	-33.92
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC(Cl)=CC(Cl)=C1[N+](=O)[O-]	REAL300018503886	0	44	0.0	-37.02	368.82	11.80	-25.22
CC1=C(Br)C=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)S1	REAL300018503887	0	42	0.0	-32.96	335.80	10.14	-22.82
COC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1COC1=CC=CC=C1	REAL300018503888	0	60	0.0	-36.11	451.42	12.42	-23.69
O=C([O-])CC(CC1CCCC1)[NH2+]CCC1=CC=C(F)C=C1F	REAL300018503889	0	45	0.0	-40.91	338.46	10.58	-30.33
CC1=CC(C)=CC(CC[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503890	0	51	0.0	-36.97	377.85	11.79	-25.18
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CNN=C1C1=CC=CC(Cl)=C1	REAL300018503891	0	49	0.0	-34.98	366.79	10.06	-24.92
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCCCC1C1=CC=CC=C1Cl	REAL300018503892	0	55	0.0	-29.31	399.72	12.84	-16.47
COC1=CC=C(CC(C)[NH2+]C(CC(=O)[O-])CC2CCCC2)C(C)=C1OC	REAL300018503893	0	59	0.0	-28.77	381.96	9.15	-19.62
COC1=CC=C(N2C=C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)C=N2)C=C1	REAL300018503894	0	53	0.0	-36.83	393.13	10.22	-26.61
CC(CCC1=CSC=C1)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503895	0	48	0.0	-36.13	356.92	10.58	-25.55
COCCC1=CC=C(OCC(C)[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503896	0	59	0.0	-41.25	433.06	10.29	-30.96
CCC(CC1=CC=C(Br)C=C1)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503897	0	51	0.0	-33.13	365.68	11.60	-21.53
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503898	0	52	0.0	-36.29	389.91	11.95	-24.34
CN(CC1=CC=CS1)C1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503899	0	57	0.0	-34.40	423.81	13.02	-21.38
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=C(F)C=NC=C1Br	REAL300018503900	0	41	0.0	-31.66	315.90	8.27	-23.39
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1	REAL300018503901	0	55	0.0	-33.15	390.09	12.92	-20.23
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCCC1C1=CC=C(C(F)(F)F)C=C1	REAL300018503902	0	55	0.0	-35.92	384.55	12.86	-23.06
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CNN=C1C1=CSC=C1	REAL300018503903	0	46	0.0	-37.38	352.90	8.94	-28.44
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC(C2=CC=CC=N2)=NN1	REAL300018503904	0	48	0.0	-37.07	360.35	7.90	-29.17
CN1N=CC2=CC(C[NH2+]C(CC(=O)[O-])CC3CCCC3)=CN=C21	REAL300018503905	0	47	0.0	-43.80	348.67	8.75	-35.05
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503906	0	51	0.0	-55.63	385.96	11.96	-43.67
CC(C)SC1=CC=CC(Cl)=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503907	0	52	0.0	-30.39	400.27	12.32	-18.07
CSC1=CC(Br)=CC=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503908	0	46	0.0	-29.06	358.49	11.00	-18.06
C[N@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503909	0	63	1.0	-82.17	429.16	13.49	-68.68
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503909	1	63	1.0	-101.69	437.11	13.68	-88.01
CN(CC1=CC=CC=C1)CC(C)(C)C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503909	1	62	0.0	-35.88	434.74	11.80	-24.08
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503910	0	54	0.0	-42.47	394.14	12.82	-29.65
COCC(CC1CCOCC1)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503911	0	56	0.0	-37.60	390.88	8.09	-29.51
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCCC1C1=CC=CC=C1Cl	REAL300018503912	0	52	0.0	-34.02	351.12	11.81	-22.21
CN1CCN(C2=NC=C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)C=N2)CC1	REAL300018503913	0	57	0.0	-55.22	420.67	8.03	-47.19
C[NH+]1CCN(C2=NC=C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)C=N2)CC1	REAL300018503913	1	58	1.0	-71.20	407.70	10.24	-60.96
O=C([O-])CC(CC1CCCC1)[NH2+]C1CC=C(C2=CC=C(Cl)C=C2)CC1	REAL300018503914	0	53	0.0	-35.74	394.77	12.88	-22.86
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=C(C2CC2)N(C2=CC=CC=C2)N=N1	REAL300018503915	0	55	0.0	-28.12	399.07	11.25	-16.87
CN1C2=CC=C(C(F)(F)F)C=C2N=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503916	0	51	0.0	-56.17	402.66	11.08	-45.09
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCCC1C1=CC=CC(C(F)(F)F)=C1	REAL300018503917	0	55	0.0	-36.43	387.21	13.17	-23.26
CC1CCC2=C(C1)SC(C[NH2+]C(CC(=O)[O-])CC1CCCC1)=N2	REAL300018503918	0	51	0.0	-45.13	386.61	10.09	-35.04
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC=C1N1CCCCC1	REAL300018503919	0	57	0.0	-43.35	411.48	11.74	-31.61
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCC2COCCC2C1	REAL300018503920	0	53	0.0	-35.13	353.08	9.01	-26.12
CC1(C)CC2(CC([NH2+]C(CC(=O)[O-])CC3CCCC3)C2)CO1	REAL300018503921	0	53	0.0	-54.38	381.28	9.28	-45.10
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCOC2=CC=CC=C2C1	REAL300018503922	0	50	0.0	-36.10	349.18	9.84	-26.26
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCCC2=C(C=CS2)C1	REAL300018503923	0	49	0.0	-39.45	347.33	10.79	-28.66
CN1C=NC2=CC=CC(C[NH2+]C(CC(=O)[O-])CC3CCCC3)=C21	REAL300018503924	0	48	0.0	-35.51	343.90	10.98	-24.53
COC1=CC=C(C)C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503925	0	49	0.0	-32.91	354.01	9.81	-23.10
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=NOC(C2CCC2)=C1	REAL300018503926	0	48	0.0	-49.25	362.45	9.99	-39.26
CC1(C2=CC(C[NH2+]C(CC(=O)[O-])CC3CCCC3)=NO2)CC1	REAL300018503927	0	48	0.0	-49.19	364.88	9.90	-39.29
CC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C(C)=C1C	REAL300018503928	0	51	0.0	-31.81	359.25	11.62	-20.19
CC(C)(C)C1=CC=CC=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503929	0	54	0.0	-31.78	364.35	11.55	-20.23
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CN=C2CCCCCN12	REAL300018503930	0	52	0.0	-49.90	373.36	10.13	-39.77
COC1=CC=C2SC(C[NH2+]C(CC(=O)[O-])CC3CCCC3)=CC2=C1	REAL300018503931	0	49	0.0	-39.67	380.85	10.56	-29.11
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC(C2=CC=CC=C2)=NO1	REAL300018503932	0	48	0.0	-39.11	368.44	10.85	-28.26
CCN1CCC2=CC(C[NH2+]C(CC(=O)[O-])CC3CCCC3)=CC=C21	REAL300018503933	0	54	0.0	-34.17	374.89	9.75	-24.42
CC1(C)CC2(CO1)CCC([NH2+]C(CC(=O)[O-])CC1CCCC1)CC2	REAL300018503934	0	59	0.0	-51.70	404.22	10.04	-41.66
CSC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1Cl	REAL300018503935	0	46	0.0	-43.07	368.70	11.16	-31.91
CC1=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CC=C1C1CC1	REAL300018503936	0	52	0.0	-33.40	369.47	12.22	-21.18
COC1=CC=CC2=C1CCCC([NH2+]C(CC(=O)[O-])CC1CCCC1)C2	REAL300018503937	0	56	0.0	-38.16	385.11	11.01	-27.15
CCOC1=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CC=N1	REAL300018503938	0	48	0.0	-43.05	362.42	7.33	-35.72
CC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1C1CC1	REAL300018503939	0	52	0.0	-47.99	384.33	12.36	-35.63
CC1=NN(C2=CC=C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)C(C)=C2)C=C1	REAL300018503940	0	55	0.0	-37.84	405.49	12.21	-25.63
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(C(F)(F)C(F)(F)F)C=C1	REAL300018503941	0	48	0.0	-35.74	373.23	11.49	-24.25
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503942	0	52	0.0	-36.13	400.06	12.20	-23.93
CC1=NN(C2=CC=C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)C=C2)C=C1Cl	REAL300018503943	0	52	0.0	-37.03	399.34	11.88	-25.15
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CN=C(C2CCOCC2)O1	REAL300018503944	0	52	0.0	-39.19	385.76	6.15	-33.04
CC1OC2=CC=C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)C=C2C1C	REAL300018503945	0	53	0.0	-35.22	375.86	10.72	-24.50
CC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1OC(F)F	REAL300018503946	0	49	0.0	-34.84	372.81	10.02	-24.82
CC(C)C1=CC=C(O)C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503947	0	52	0.0	-33.33	370.66	8.92	-24.41
CC1=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)NN=C1C(F)(F)F	REAL300018503948	0	45	0.0	-37.35	340.72	7.51	-29.84
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=NC(C2CC2)=CS1	REAL300018503949	0	45	0.0	-46.12	353.13	8.96	-37.16
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CN(CC2CC2)N=N1	REAL300018503950	0	48	0.0	-48.87	363.45	8.64	-40.23
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C2CCOC2=C1	REAL300018503951	0	47	0.0	-41.70	349.33	9.53	-32.17
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=NC2=C(CCCC2)N1	REAL300018503952	0	49	0.0	-33.27	356.43	8.75	-24.52
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C2COCCC2=C1	REAL300018503953	0	50	0.0	-34.83	356.15	9.71	-25.12
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC=C1C1CCC1	REAL300018503954	0	52	0.0	-32.26	369.62	12.31	-19.95
CN1C=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C(C2CCOCC2)=N1	REAL300018503955	0	56	0.0	-37.22	407.53	9.05	-28.17
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1	REAL300018503956	0	50	0.0	-39.12	366.90	9.47	-29.65
O=C([O-])CC(CC1CCCC1)[NH2+]C1CC(COCC2=CC=CC=C2)C1	REAL300018503957	0	56	0.0	-39.62	412.13	11.52	-28.10
CSC1=CC=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503958	0	46	0.0	-48.72	357.51	10.76	-37.96
CC(C)(C)N1N=CC=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503959	0	51	0.0	-35.28	355.73	9.11	-26.17
O=C([O-])CC(CC1CCCC1)[NH2+]C1CCC2=CC(Cl)=CC=C2C1	REAL300018503960	0	49	0.0	-39.15	368.34	11.75	-27.40
CC(C)C1=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)N(C)N=C1	REAL300018503961	0	51	0.0	-33.94	359.18	8.96	-24.98
O=C([O-])CC(CC1CCCC1)[NH2+]C1CC(C2=CC=CC=C2Br)C1	REAL300018503962	0	49	0.0	-37.27	368.38	11.74	-25.53
CCC([NH2+]C(CC(=O)[O-])CC1CCCC1)C(C)CC1=CC=CC=C1	REAL300018503963	0	57	0.0	-35.58	386.63	12.32	-23.26
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(CC2CC2)S1	REAL300018503964	0	49	0.0	-33.27	378.67	11.93	-21.34
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(OC2CC2)C=C1	REAL300018503965	0	50	0.0	-36.38	363.15	10.58	-25.80
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(OC(F)(F)F)C=C1F	REAL300018503966	0	46	0.0	-29.56	351.94	9.45	-20.11
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300018503967	0	48	0.0	-52.14	388.65	11.59	-40.55
CC1=NC=CN1C1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C(C)=C1	REAL300018503968	0	55	0.0	-37.80	405.02	12.90	-24.90
CC1=C(C)N(C2=CC=C(C[NH2+]C(CC(=O)[O-])CC3CCCC3)C=C2)C=N1	REAL300018503969	0	55	0.0	-40.56	400.15	13.21	-27.35
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1	REAL300018503970	0	56	0.0	-48.31	412.25	13.77	-34.54
C[NH+](C)CCC1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503971	0	57	1.0	-69.37	402.86	12.36	-57.01
CC1=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)OC2=CC=C(F)C=C12	REAL300018503972	0	48	0.0	-51.54	372.01	10.96	-40.58
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503973	0	48	0.0	-45.25	371.22	11.83	-33.42
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503974	0	52	0.0	-36.93	384.10	10.79	-26.14
CC(C)(C)C1=CN=CC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=C1	REAL300018503975	0	53	0.0	-36.72	374.02	10.12	-26.60
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=C(Br)C=CC=C2S1	REAL300018503976	0	45	0.0	-33.95	360.79	11.73	-22.22
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=NN(CC(F)(F)F)C=C1	REAL300018503977	0	45	0.0	-53.74	359.58	8.81	-44.93
CN1C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=NC2=C1CCCC2	REAL300018503978	0	52	0.0	-30.76	376.64	10.40	-20.36
CN1C=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C(C(F)(F)F)=N1	REAL300018503979	0	45	0.0	-37.72	348.23	8.74	-28.98
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=CC=CC=C2C=N1	REAL300018503980	0	47	0.0	-48.58	358.45	10.17	-38.41
COC1=NC(C[NH2+]C(CC(=O)[O-])CC2CCCC2)=CC=C1C	REAL300018503981	0	48	0.0	-50.08	364.60	7.12	-42.96
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC(C(F)F)=C1F	REAL300018503982	0	45	0.0	-30.63	336.77	10.50	-20.13
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=CC2=C1COCC2	REAL300018503983	0	50	0.0	-48.72	364.06	9.73	-38.99
CCOC1=CC=C(Cl)C=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503984	0	49	0.0	-32.84	376.55	10.69	-22.15
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CNN=C1C1=CC=CC(F)=C1	REAL300018503985	0	49	0.0	-35.54	356.48	9.60	-25.94
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC2=C(CCCC2)O1	REAL300018503986	0	49	0.0	-48.10	361.57	10.57	-37.53
CCC(C)N1N=CC=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503987	0	51	0.0	-33.00	365.09	9.42	-23.58
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CN(C2CCCCC2)N=C1	REAL300018503988	0	55	0.0	-36.07	398.13	10.73	-25.34
COC1=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=CC=C1C(C)(C)C	REAL300018503989	0	58	0.0	-29.03	396.06	11.78	-17.25
CN1C=C(Br)N=C1C[NH2+]C(CC(=O)[O-])CC1CCCC1	REAL300018503990	0	42	0.0	-54.04	339.51	8.61	-45.43
COC1=CC(C)=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=N1	REAL300018503991	0	48	0.0	-33.82	351.99	7.21	-26.61
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=NC2=CC=CC=C2S1	REAL300018503992	0	44	0.0	-34.07	345.58	9.19	-24.88
COC1=CC=CC(C2CC([NH2+]C(CC(=O)[O-])CC3CCCC3)C2)=C1	REAL300018503993	0	53	0.0	-39.46	376.36	10.68	-28.78
CC1=NOC(C2CC([NH2+]C(CC(=O)[O-])CC3CCCC3)C2)=N1	REAL300018503994	0	47	0.0	-39.86	346.19	6.92	-32.94
O=C([O-])CC(CC1CCCC1)[NH2+]C1CC(C2CCOCC2)C1	REAL300018503995	0	53	0.0	-37.16	370.39	9.27	-27.89
CC1=CC(C)=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C(C)=C1Br	REAL300018503996	0	51	0.0	-36.92	381.28	11.78	-25.14
O=C([O-])CC(CC1CCCC1)[NH2+]CC=CC1=CC=C2OCOC2=C1	REAL300018503997	0	49	0.0	-38.50	362.19	9.65	-28.85
O=C([O-])CC(CC1CCCC1)[NH2+]CC1=CC=C(CC2CCC2)C=C1	REAL300018503998	0	55	0.0	-33.13	393.56	13.13	-20.00
COC(F)(F)C(F)(F)C1=CC=C(C[NH2+]C(CC(=O)[O-])CC2CCCC2)C=C1	REAL300018503999	0	52	0.0	-36.88	398.22	10.39	-26.49
COC1=CC=C(CC(C)[NH2+]C(CC(=O)[O-])CC2CCCC2)C(C)=C1	REAL300018504000	0	55	0.0	-52.19	397.88	10.79	-41.40
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC(Cl)=CC=C1[N+](=O)[O-]	REAL300018507854	0	42	0.0	-26.78	345.47	8.79	-17.99
CC1(C)CC([NH2+]C(CC2CCCCO2)C(=O)[O-])CC(C)(C)C1	REAL300018507855	0	55	0.0	-28.30	379.01	9.58	-18.72
O=C([O-])C(CC1CCCCO1)[NH2+]C1CCC2=CC(Br)=CC=C2C1	REAL300018507856	0	47	0.0	-37.96	364.24	9.79	-28.17
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(CC1CCCCO1)C(=O)[O-]	REAL300018507857	0	53	0.0	-35.97	394.88	9.85	-26.12
COC1=CC=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])C(Cl)=C1OC	REAL300018507858	0	48	0.0	-28.51	383.58	7.49	-21.02
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=C(C2=CC=CS2)C=C1	REAL300018507859	0	47	0.0	-32.38	376.25	10.34	-22.04
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC2=CC=CC=C2S1	REAL300018507860	0	43	0.0	-30.08	347.12	9.28	-20.80
CC(C)OC1=CC=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])C=C1	REAL300018507861	0	50	0.0	-27.53	378.10	9.15	-18.38
CCCCCCCOC1=CC=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])C=C1	REAL300018507862	0	62	0.0	-28.30	467.04	12.41	-15.89
CC(C[NH2+]C(CC1CCCCO1)C(=O)[O-])CC1=CC=C(C(C)(C)C)C=C1	REAL300018507863	0	61	0.0	-28.28	442.28	12.70	-15.58
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=C2NC=CC2=CC=C1	REAL300018507864	0	44	0.0	-31.48	340.25	7.72	-23.76
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CSC([N+](=O)[O-])=C1	REAL300018507865	0	39	0.0	-42.69	328.93	7.52	-35.17
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=CC=C1N1CCOCC1	REAL300018507866	0	53	0.0	-27.60	394.68	7.90	-19.70
CC(C)CC1=CC=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])C=C1	REAL300018507867	0	52	0.0	-27.15	390.57	10.98	-16.17
CC1=CC=C(C2=CC=CC(C[NH2+]C(CC3CCCCO3)C(=O)[O-])=C2)C=C1	REAL300018507868	0	53	0.0	-34.48	406.66	11.88	-22.60
COC1=CC=C(Br)C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])=C1	REAL300018507869	0	44	0.0	-27.69	355.95	7.66	-20.03
COC1=CC=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300018507870	0	46	0.0	-32.99	364.84	9.08	-23.91
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC(Cl)=CC(Cl)=C1	REAL300018507871	0	40	0.0	-27.54	341.70	9.27	-18.27
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(CC2CCCCO2)C(=O)[O-])=C1	REAL300018507872	0	53	0.0	-29.36	404.29	12.35	-17.01
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=CC(OC(F)F)=C1	REAL300018507873	0	44	0.0	-31.68	348.57	7.92	-23.76
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CNN=C1C1=CC=C(C(F)(F)F)C=C1	REAL300018507874	0	50	0.0	-35.41	391.91	8.28	-27.13
CCOC1=CC=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])C=C1OCC	REAL300018507875	0	54	0.0	-30.52	411.77	9.38	-21.14
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300018507876	0	43	0.0	-34.20	361.21	9.75	-24.45
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=C(F)C=C1Br	REAL300018507877	0	40	0.0	-26.08	331.57	8.33	-17.75
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=C2OC(F)(F)OC2=C1	REAL300018507878	0	43	0.0	-35.20	348.92	7.44	-27.76
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=NC2=CC=CC=C12	REAL300018507879	0	45	0.0	-32.57	345.32	7.97	-24.60
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=CC(OC(F)(F)F)=C1	REAL300018507880	0	44	0.0	-30.26	354.23	8.06	-22.20
CS(=O)(=O)C1=CC=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])C=C1	REAL300018507881	0	46	0.0	-35.54	368.89	5.78	-29.76
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])C=C1	REAL300018507882	0	54	0.0	-34.48	417.10	10.78	-23.70
CC(CCOCC1=CC=CC=C1)[NH2+]C(CC1CCCCO1)C(=O)[O-]	REAL300018507883	0	53	0.0	-28.98	394.72	9.55	-19.43
O=C([O-])C(CC1CCCCO1)[NH2+]C1CC(C2=CC=C(Cl)C=C2)C1	REAL300018507884	0	47	0.0	-29.03	363.70	10.34	-18.69
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1	REAL300018507885	0	50	0.0	-29.13	399.16	12.20	-16.93
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1	REAL300018507886	0	50	0.0	-33.79	399.82	11.64	-22.15
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=C(C2=CC=CC(C(F)(F)F)=C2)O1	REAL300018507887	0	50	0.0	-27.29	408.60	11.25	-16.04
O=C([O-])C(CC1CCCCO1)NCC1=CC=C(C2=CC=CC(C(F)(F)F)=C2)O1	REAL300018507887	1	49	-1.0	-50.69	407.94	9.42	-41.27
COC1=CC=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])C2=CC=CC=C12	REAL300018507888	0	50	0.0	-31.74	380.36	9.28	-22.46
CN1C2=CC=CC=C2N=C1C[NH2+]C(CC1CCCCO1)C(=O)[O-]	REAL300018507889	0	46	0.0	-35.37	354.66	8.61	-26.76
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=C2OCCC2=C1	REAL300018507890	0	45	0.0	-34.54	346.93	7.64	-26.90
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CSC(Br)=C1	REAL300018507891	0	37	0.0	-31.61	322.69	7.48	-24.13
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=CC=C1OCC1=CC=NC=C1	REAL300018507892	0	53	0.0	-31.63	410.46	9.12	-22.51
COC1=CC(C[NH2+]C(CC2CCCCO2)C(=O)[O-])=C(C2=CC=CC=C2)C=C1OC	REAL300018507893	0	58	0.0	-36.55	439.15	10.64	-25.91
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=CC=C1OCC1=CC=CN=C1	REAL300018507894	0	53	0.0	-33.33	412.54	9.21	-24.12
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=C(N2CCCC2)N=C1	REAL300018507895	0	51	0.0	-27.66	382.16	8.18	-19.48
CS(=O)(=O)NC1=CC=CC(C[NH2+]C(CC2CCCCO2)C(=O)[O-])=C1	REAL300018507896	0	48	0.0	-35.63	382.91	5.00	-30.63
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=C2C=CNC2=CC=C1	REAL300018507897	0	44	0.0	-31.65	342.21	7.81	-23.84
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=C2C=CNC2=C1	REAL300018507898	0	44	0.0	-33.92	340.25	7.74	-26.18
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=CC2=C1OC(F)(F)O2	REAL300018507899	0	43	0.0	-28.41	348.44	6.81	-21.60
CC1(C)CCC2=CC(C[NH2+]C(CC3CCCCO3)C(=O)[O-])=CC=C2O1	REAL300018507900	0	54	0.0	-32.91	401.67	9.62	-23.29
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(CC1CCCCO1)C(=O)[O-]	REAL300018507901	0	55	0.0	-26.68	374.71	11.03	-15.65
CN(C)C1=CC=CC=C1C[NH2+]C(CC1CCCCO1)C(=O)[O-]	REAL300018507902	0	48	0.0	-28.37	362.27	7.79	-20.58
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1	REAL300018507903	0	49	0.0	-32.42	377.46	9.91	-22.51
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1	REAL300018507904	0	49	0.0	-35.78	378.30	9.37	-26.41
C[NH+]1CCN(C2=CC=C(C[NH2+]C(CC3CCCCO3)C(=O)[O-])C=C2)CC1	REAL300018507905	0	58	1.0	-66.07	420.36	9.36	-56.71
CN1CCN(C2=CC=C(C[NH2+]C(CC3CCCCO3)C(=O)[O-])C=C2)CC1	REAL300018507905	1	57	0.0	-27.72	417.44	6.97	-20.75
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]C(CC1CCCCO1)C(=O)[O-]	REAL300018507906	0	56	0.0	-33.12	415.25	5.33	-27.79
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1	REAL300018507907	0	49	0.0	-37.23	392.37	6.29	-30.94
O=C([O-])C(CC1CCCCO1)[NH2+]C1CCN(C2=CN=CC=N2)CC1	REAL300018507908	0	50	0.0	-31.70	368.02	6.10	-25.60
O=C([O-])C(CC1CCCCO1)[NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1	REAL300018507909	0	55	0.0	-33.56	417.57	8.79	-24.77
O=C([O-])C(CC1CCCCO1)[NH2+]C1CCN(CC2=CC=CC=C2Cl)CC1	REAL300018507910	0	55	0.0	-26.35	415.62	9.29	-17.06
O=C([O-])C(CC1CCCCO1)[NH2+]C1CCN(CC2=CC=CC=N2)CC1	REAL300018507911	0	54	0.0	-30.59	394.78	7.19	-23.40
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1	REAL300018507912	0	47	0.0	-35.42	376.28	9.07	-26.35
CC1=NN(C2=CC=C(Cl)C=C2)C(C)=C1C[NH2+]C(CC1CCCCO1)C(=O)[O-]	REAL300018507913	0	53	0.0	-27.75	424.24	10.95	-16.80
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1	REAL300018507914	0	47	0.0	-34.98	386.60	9.53	-25.45
CC1=NN(C2=CC=C(F)C=C2F)C(C)=C1C[NH2+]C(CC1CCCCO1)C(=O)[O-]	REAL300018507915	0	53	0.0	-35.31	418.72	10.59	-24.72
CC(C)(C)N1C=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])C=N1	REAL300018507916	0	49	0.0	-31.19	370.99	8.09	-23.10
CC1=CC(C[NH2+]C(CC2CCCCO2)C(=O)[O-])=CC(C)=C1OCC1=CC=CC=N1	REAL300018507917	0	59	0.0	-30.17	454.07	11.36	-18.81
C[NH+]1CCN(C2=CC=CC(Cl)=C2C[NH2+]C(CC2CCCCO2)C(=O)[O-])CC1	REAL300018507918	0	58	1.0	-50.08	436.59	10.49	-39.59
CN1CCN(C2=CC=CC(Cl)=C2C[NH2+]C(CC2CCCCO2)C(=O)[O-])CC1	REAL300018507918	1	57	0.0	-27.79	430.95	7.39	-20.40
CN(C1=CC=CC=C1C[NH2+]C(CC1CCCCO1)C(=O)[O-])C1CC[NH+](C)CC1	REAL300018507919	0	64	1.0	-53.72	457.50	10.68	-43.04
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=C(OCC(F)(F)F)C=C1	REAL300018507920	0	47	0.0	-32.43	380.35	8.99	-23.44
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300018507921	0	60	1.0	-63.74	439.98	11.23	-52.51
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC(Cl)=CC=C1OC(F)F	REAL300018507922	0	44	0.0	-32.43	365.66	7.94	-24.49
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1	REAL300018507923	0	47	0.0	-36.46	395.62	11.08	-25.38
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CNN=C1C1=CC=C2OCOC2=C1	REAL300018507924	0	50	0.0	-38.38	379.26	5.94	-32.44
COC1=CC=CC(C2=NNC=C2C[NH2+]C(CC2CCCCO2)C(=O)[O-])=C1	REAL300018507925	0	51	0.0	-35.46	395.92	6.91	-28.55
COC1=CC(C[NH2+]C(CC2CCCCO2)C(=O)[O-])=CC=C1OCC(F)(F)F	REAL300018507926	0	51	0.0	-34.42	408.40	8.85	-25.57
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CN=C(N2CCCC2)N=C1	REAL300018507927	0	50	0.0	-31.64	378.34	8.23	-23.41
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1	REAL300018507928	0	53	0.0	-32.37	414.34	9.77	-22.60
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1	REAL300018507929	0	53	0.0	-32.36	413.35	9.94	-22.42
C[NH+](C)CCOC1=CC=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])C=C1	REAL300018507930	0	56	1.0	-64.61	417.60	9.99	-54.62
CC(C)C1=NN(C)C=C1C[NH2+]C(CC1CCCCO1)C(=O)[O-]	REAL300018507931	0	49	0.0	-32.46	376.25	7.43	-25.03
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=C(N2C=CC(C(F)(F)F)=N2)C=C1	REAL300018507932	0	50	0.0	-37.05	407.75	10.43	-26.62
COCCOC1=CC=CC(C[NH2+]C(CC2CCCCO2)C(=O)[O-])=C1	REAL300018507933	0	51	0.0	-32.38	393.22	7.76	-24.62
COC1=CC=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])C=C1Cl	REAL300018507934	0	44	0.0	-31.95	353.76	8.12	-23.83
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC2=CC(Br)=CC=C2OC1	REAL300018507935	0	46	0.0	-29.67	376.75	9.42	-20.25
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC2=CC(Cl)=CC(Cl)=C2OC1	REAL300018507936	0	46	0.0	-34.62	387.79	9.27	-25.35
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CSC(C2=CC=CC=N2)=N1	REAL300018507937	0	45	0.0	-26.73	369.58	7.27	-19.46
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300018507938	0	48	0.0	-27.56	373.15	7.43	-20.13
CC(C)N1C2=CC=CC=C2N=C1CNC(CC1CCCCO1)C(=O)[O-]	REAL300018507939	0	51	-1.0	-47.27	392.39	8.95	-38.32
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]C(CC1CCCCO1)C(=O)[O-]	REAL300018507939	1	52	0.0	-23.07	387.83	9.80	-13.27
COC1=NC=C(Br)C=C1C[NH2+]C(CC1CCCCO1)C(=O)[O-]	REAL300018507940	0	43	0.0	-28.46	355.95	5.09	-23.37
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=C(Br)C=N1	REAL300018507941	0	39	0.0	-24.25	325.60	7.12	-17.13
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CN=C(N2CCOCC2)S1	REAL300018507942	0	49	0.0	-34.24	384.73	5.11	-29.13
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=CC2=NC=CC=C12	REAL300018507943	0	45	0.0	-32.78	345.03	7.96	-24.82
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=CC(OCC(F)(F)F)=C1	REAL300018507944	0	47	0.0	-33.73	380.24	9.03	-24.70
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=CC2=C1OCCO2	REAL300018507945	0	46	0.0	-30.28	353.94	7.01	-23.27
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=CC2=C1OCCCO2	REAL300018507946	0	49	0.0	-28.60	372.65	7.78	-20.82
O=C([O-])C(CC1CCCCO1)[NH2+]C1CC(C2=CC=CC(Cl)=C2)C1	REAL300018507947	0	47	0.0	-29.93	365.26	10.38	-19.55
O=C([O-])C(CC1CCCCO1)[NH2+]C1CC(C2=CC=CC(Br)=C2)C1	REAL300018507948	0	47	0.0	-29.88	369.83	10.49	-19.39
O=C([O-])C(CC1CCCCO1)[NH2+]C1CC(C2=CC=CC=C2Cl)C1	REAL300018507949	0	47	0.0	-28.60	361.15	10.34	-18.26
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1	REAL300018507950	0	48	0.0	-36.87	380.20	9.08	-27.79
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CN=C(N2CCOCC2)N=C1	REAL300018507951	0	51	0.0	-31.49	386.38	6.65	-24.84
CCCN1C2=CC=CC=C2N=C1CNC(CC1CCCCO1)C(=O)[O-]	REAL300018507952	0	51	-1.0	-45.85	396.43	9.47	-36.38
CCCN1C2=CC=CC=C2N=C1C[NH2+]C(CC1CCCCO1)C(=O)[O-]	REAL300018507952	1	52	0.0	-22.63	394.09	10.34	-12.29
CCCOC1=CC=CC(C[NH2+]C(CC2CCCCO2)C(=O)[O-])=C1	REAL300018507953	0	50	0.0	-29.82	381.09	9.29	-20.53
C#CCCOC1=CC=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])C=C1	REAL300018507954	0	49	0.0	-28.98	386.83	9.80	-19.18
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC(C2=CC=CC=C2)=CS1	REAL300018507955	0	47	0.0	-31.93	377.10	10.36	-21.57
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=C(F)C(C2=CC=CS2)=C1	REAL300018507956	0	47	0.0	-33.74	387.75	10.57	-23.17
CC1=C2C=C(C[NH2+]C(CC3CCCCO3)C(=O)[O-])C=NC2=NN1	REAL300018507957	0	45	0.0	-34.22	351.30	6.79	-27.43
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=CC(OC2CCCC2)=C1	REAL300018507958	0	54	0.0	-30.25	403.61	9.93	-20.32
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=CC=C1N1C=NC=N1	REAL300018507959	0	46	0.0	-29.59	351.18	10.50	-19.09
CN1C=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])C(C2=CC=CN=C2)=N1	REAL300018507960	0	49	0.0	-38.93	384.49	7.13	-31.80
CN1C=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])C(C2=CC=NC=C2)=N1	REAL300018507961	0	49	0.0	-36.52	371.23	6.86	-29.66
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CN=C2C=CC=CN12	REAL300018507962	0	43	0.0	-32.28	335.73	8.15	-24.13
CN(C)C1=NC=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])S1	REAL300018507963	0	44	0.0	-33.42	351.91	6.83	-26.59
CC(C)OC1=CC=CC(C[NH2+]C(CC2CCCCO2)C(=O)[O-])=C1	REAL300018507964	0	50	0.0	-30.67	379.83	9.23	-21.44
CN1C=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])C(C2=CC3=CC=CC=C3O2)=N1	REAL300018507965	0	53	0.0	-40.69	422.00	9.66	-31.03
CC1=CC=C(C2=NC(CNC(CC3CCCCO3)C(=O)[O-])=CS2)C=C1	REAL300018507966	0	48	-1.0	-52.08	396.85	8.12	-43.96
CC1=CC=C(C2=NC(C[NH2+]C(CC3CCCCO3)C(=O)[O-])=CS2)C=C1	REAL300018507966	1	49	0.0	-28.22	395.99	9.21	-19.01
CC(C)C1=NC(CNC(CC2CCCCO2)C(=O)[O-])=CS1	REAL300018507967	0	44	-1.0	-49.93	356.42	5.55	-44.38
O=C([O-])C(CC1CCCCO1)NCC1=CSC(C2CC2)=N1	REAL300018507968	0	42	-1.0	-47.41	347.46	6.60	-40.81
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=CC(OCC2=CC=CC=C2F)=C1	REAL300018507969	0	54	0.0	-31.04	424.30	11.79	-19.25
O=C([O-])C(CC1CCCCO1)NCC1=CSC(COC2=CC=CC=C2)=N1	REAL300018507970	0	49	-1.0	-51.49	405.09	6.82	-44.67
CC(CCC1=CC=CC(F)=C1)[NH2+]C(CC1CCCCO1)C(=O)[O-]	REAL300018507971	0	49	0.0	-30.41	371.49	10.43	-19.98
CC1=CC=CC(CCC(C)[NH2+]C(CC2CCCCO2)C(=O)[O-])=C1	REAL300018507972	0	52	0.0	-28.76	387.56	11.12	-17.64
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]C(CC1CCCCO1)C(=O)[O-]	REAL300018507973	0	52	0.0	-29.05	405.21	11.48	-17.57
CC1=CC=C(CCC(C)[NH2+]C(CC2CCCCO2)C(=O)[O-])C=C1	REAL300018507974	0	52	0.0	-34.29	384.38	10.48	-23.81
O=C([O-])C(CC1CCCCO1)[NH2+]C1CCN(CC2=C(F)C=CC=C2Cl)CC1	REAL300018507975	0	55	0.0	-29.69	417.64	9.10	-20.59
CC(C1=CC=CC=C1)N1CCC([NH2+]C(CC2CCCCO2)C(=O)[O-])C1	REAL300018507976	0	55	0.0	-28.91	391.70	8.66	-20.25
CN1C=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])C(C2=CC=C([N+](=O)[O-])C=C2)=N1	REAL300018507977	0	52	0.0	-38.59	404.56	9.28	-29.31
O=C([O-])C(CC1CCCCO1)[NH2+]C1CC[NH+](CC2CC2)CC1	REAL300018507978	0	53	1.0	-67.24	373.91	9.62	-57.62
O=C([O-])C(CC1CCCCO1)[NH2+]C1CCN(CC2CC2)CC1	REAL300018507978	1	52	0.0	-28.25	369.89	7.35	-20.90
CC1=CC=C(OCC2=NC(CNC(CC3CCCCO3)C(=O)[O-])=CS2)C=C1	REAL300018507979	0	52	-1.0	-52.70	428.47	7.46	-45.24
CC(C)=CCOC1=CC=C(CCC(C)[NH2+]C(CC2CCCCO2)C(=O)[O-])C=C1	REAL300018507980	0	63	0.0	-36.90	466.50	12.05	-24.85
CC(C)(C)C1=NC(CNC(CC2CCCCO2)C(=O)[O-])=CS1	REAL300018507981	0	47	-1.0	-51.51	377.33	6.03	-45.48
O=C([O-])C(CC1CCCCO1)NCC1=CSC(C2=CSC=C2)=N1	REAL300018507982	0	42	-1.0	-49.80	364.54	6.25	-43.55
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CSC(C2=CSC=C2)=N1	REAL300018507982	1	43	0.0	-24.32	365.20	8.08	-16.24
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=C(C2=CC=CC(F)=C2)S1	REAL300018507983	0	47	0.0	-37.44	385.30	10.64	-26.80
O=C([O-])C(CC1CCCCO1)[NH2+]C1CCN(C2=CC=C(F)C=C2F)CC1	REAL300018507984	0	52	0.0	-33.76	395.22	8.48	-25.28
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC2=NC=CN=C2C=C1	REAL300018507985	0	44	0.0	-30.36	344.28	6.68	-23.68
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=CC=C1OC1CCCC1	REAL300018507986	0	54	0.0	-27.77	400.41	9.93	-17.84
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CN2C=C(Cl)C=CC2=N1	REAL300018507987	0	43	0.0	-25.55	353.01	9.36	-16.19
CC(C)(C)C1=NC=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])S1	REAL300018507988	0	48	0.0	-32.30	377.88	7.58	-24.72
CC(C)(C)C1=NC=C(CNC(CC2CCCCO2)C(=O)[O-])S1	REAL300018507988	1	47	-1.0	-49.77	375.88	6.46	-43.31
CC(C)C[NH+]1CCC([NH2+]C(CC2CCCCO2)C(=O)[O-])CC1	REAL300018507989	0	55	1.0	-70.40	383.70	9.61	-60.79
CC(C)CN1CCC([NH2+]C(CC2CCCCO2)C(=O)[O-])CC1	REAL300018507989	1	54	0.0	-27.55	378.13	7.41	-20.14
CC1=CC=C(C2=CC=C(C[NH2+]C(CC3CCCCO3)C(=O)[O-])S2)C=C1	REAL300018507990	0	50	0.0	-33.68	398.13	11.17	-22.51
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC([N+](=O)[O-])=CC=C1OC(F)F	REAL300018507991	0	46	0.0	-35.04	377.16	8.09	-26.95
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(CC1CCCCO1)C(=O)[O-]	REAL300018507992	0	44	0.0	-27.48	371.13	8.15	-19.33
C#CCOC1=CC=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])C=C1	REAL300018507993	0	46	0.0	-30.98	365.33	9.03	-21.95
CCC(CCC1=CC=C(Br)C=C1)[NH2+]C(CC1CCCCO1)C(=O)[O-]	REAL300018507994	0	52	0.0	-37.34	386.45	10.90	-26.44
O=C([O-])C(CC1CCCCO1)[NH2+]CC1=CC=C(OC2=CC(F)=CC(F)=C2)C=C1	REAL300018507995	0	51	0.0	-33.95	410.41	10.71	-23.24
CCOC1=C(OC)C=C(C[NH2+]C(CC2CCCCO2)C(=O)[O-])C=C1OC	REAL300018507996	0	55	0.0	-31.77	421.99	8.32	-23.45
O=C([O-])C(CC1CCCCO1)[NH2+]C1CCN(CC2=CC=NC=C2)CC1	REAL300018507997	0	54	0.0	-35.10	395.82	6.51	-28.59
CC(C)(C)[NH+]1CCC([NH2+]C(CC2CCCCO2)C(=O)[O-])CC1	REAL300018507998	0	55	1.0	-66.96	372.82	8.87	-58.09
CC(C)(C)N1CCC([NH2+]C(CC2CCCCO2)C(=O)[O-])CC1	REAL300018507998	1	54	0.0	-33.94	370.20	6.18	-27.76
COCCCOC1=CC=CC(C[NH2+]C(CC2CCCCO2)C(=O)[O-])=C1	REAL300018507999	0	54	0.0	-32.75	415.84	8.44	-24.31
COC1=CC(C[NH2+]C(CC2CCCCO2)C(=O)[O-])=CC=C1SC	REAL300018508000	0	48	0.0	-31.62	378.23	8.69	-22.93
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C)C(F)=C1	REAL300018525199	0	36	-1.0	-45.73	318.71	7.97	-37.76
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(Cl)=CC=C1[N+](=O)[O-]	REAL300018525201	0	35	-1.0	-50.46	330.46	8.42	-42.04
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC(C)(C)CC(C)(C)C1	REAL300018525202	0	48	-1.0	-46.72	364.25	8.75	-37.97
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCC2=CC(Br)=CC=C2C1	REAL300018525203	0	40	-1.0	-46.89	352.72	9.60	-37.29
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)CCC1=CNC2=CC=CC=C12	REAL300018525204	0	46	-1.0	-50.27	385.19	9.67	-40.60
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C(Cl)=C1OC	REAL300018525205	0	41	-1.0	-49.30	368.35	7.01	-42.29
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C2=CC=CS2)C=C1	REAL300018525206	0	40	-1.0	-45.87	359.35	9.88	-35.99
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=CC=CC=C2S1	REAL300018525207	0	36	-1.0	-46.05	329.37	8.79	-37.26
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(OC(C)C)C=C1	REAL300018525208	0	43	-1.0	-45.75	361.27	8.11	-37.64
CCCCCCCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1	REAL300018525209	0	55	-1.0	-45.18	450.84	11.41	-33.77
COC1=C(F)C=C(C(=O)[O-])C=C1NCC(C)CC1=CC=C(C(C)(C)C)C=C1	REAL300018525210	0	54	-1.0	-45.29	426.04	11.65	-33.64
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(F)C(C)=C1	REAL300018525211	0	36	-1.0	-44.46	318.70	7.96	-36.50
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C2NC=CC2=CC=C1	REAL300018525212	0	37	-1.0	-46.33	323.35	7.26	-39.07
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CSC([N+](=O)[O-])=C1	REAL300018525213	0	32	-1.0	-47.04	312.04	7.05	-39.99
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC=C1N1CCOCC1	REAL300018525214	0	46	-1.0	-47.28	378.63	6.66	-40.62
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(CC(C)C)C=C1	REAL300018525215	0	45	-1.0	-44.99	373.13	9.94	-35.05
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(C2=CC=C(C)C=C2)=C1	REAL300018525216	0	46	-1.0	-46.73	387.60	11.34	-35.39
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(C)=CC(C)=C1	REAL300018525217	0	39	-1.0	-45.32	334.80	8.58	-36.74
COC1=CC=C(Br)C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=C1	REAL300018525218	0	37	-1.0	-46.99	339.71	7.12	-39.87
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1[N+](=O)[O-]	REAL300018525219	0	39	-1.0	-52.09	347.51	7.99	-44.10
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(Cl)=CC(Cl)=C1	REAL300018525220	0	33	-1.0	-43.43	325.45	8.27	-35.16
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(C)C=CC=C1C	REAL300018525221	0	39	-1.0	-45.26	326.60	8.30	-36.96
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(C2=CC=CC=C2C)=C1	REAL300018525222	0	46	-1.0	-46.40	388.09	11.34	-35.06
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(OC(F)F)=C1	REAL300018525223	0	37	-1.0	-47.47	331.25	6.84	-40.63
CCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1OCC	REAL300018525224	0	47	-1.0	-47.27	394.44	8.30	-38.97
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCC(C(C)C)CC1	REAL300018525225	0	45	-1.0	-45.70	344.32	8.85	-36.85
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300018525226	0	36	-1.0	-44.78	343.88	8.67	-36.11
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(F)C=C1Br	REAL300018525227	0	33	-1.0	-45.23	316.85	7.82	-37.41
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C2OC(F)(F)OC2=C1	REAL300018525228	0	36	-1.0	-45.47	331.62	6.36	-39.11
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=NC2=CC=CC=C12	REAL300018525229	0	38	-1.0	-46.68	330.14	7.49	-39.19
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(OC(F)(F)F)=C1	REAL300018525230	0	37	-1.0	-44.91	337.98	7.05	-37.86
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(S(C)(=O)=O)C=C1	REAL300018525231	0	39	-1.0	-52.29	352.68	4.78	-47.51
COC1=CC=CC=C1C1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1	REAL300018525232	0	47	-1.0	-47.93	400.19	10.32	-37.61
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)CCOCC1=CC=CC=C1	REAL300018525233	0	46	-1.0	-46.84	387.28	8.90	-37.94
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC(C2=CC=C(Cl)C=C2)C1	REAL300018525234	0	40	-1.0	-45.68	351.88	9.64	-36.04
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C2=CC=C(Cl)C=C2)C=C1	REAL300018525235	0	43	-1.0	-46.00	382.92	11.19	-34.81
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(C2=CC=C(Cl)C=C2)=C1	REAL300018525236	0	43	-1.0	-46.27	382.93	11.18	-35.09
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C2=CC=CC=C12	REAL300018525237	0	43	-1.0	-47.25	363.18	8.72	-38.53
CCC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)S1	REAL300018525238	0	36	-1.0	-44.71	325.58	7.93	-36.78
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NC2=CC=CC=C2N1C	REAL300018525239	0	39	-1.0	-48.48	339.24	7.60	-40.88
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C2OCCC2=C1	REAL300018525240	0	38	-1.0	-46.34	327.88	7.09	-39.25
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CSC(Br)=C1	REAL300018525241	0	30	-1.0	-43.80	303.64	6.93	-36.87
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC=C1OCC1=CC=NC=C1	REAL300018525242	0	46	-1.0	-51.61	397.07	8.81	-42.80
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC=C1OCC1=CC=CN=C1	REAL300018525243	0	46	-1.0	-51.92	397.02	8.80	-43.12
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(N2CCCC2)N=C1	REAL300018525244	0	44	-1.0	-45.96	365.91	7.17	-38.79
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300018525244	1	45	0.0	-61.22	368.41	7.30	-53.92
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(NS(C)(=O)=O)=C1	REAL300018525245	0	41	-1.0	-51.00	369.29	3.87	-47.13
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C2C=CNC2=CC=C1	REAL300018525246	0	37	-1.0	-48.99	323.17	7.28	-41.71
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C2C=CNC2=C1	REAL300018525247	0	37	-1.0	-47.79	323.35	7.28	-40.51
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)CC1=CC=CS1	REAL300018525248	0	36	-1.0	-46.37	320.45	7.80	-38.57
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC2=C1OC(F)(F)O2	REAL300018525249	0	36	-1.0	-49.82	331.55	6.35	-43.47
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(F)C=C1C	REAL300018525250	0	36	-1.0	-44.22	315.52	8.05	-36.17
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C2OC(C)(C)CCC2=C1	REAL300018525251	0	47	-1.0	-46.48	382.59	9.08	-37.40
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)CC(C)(C)C1=CC=CC=C1	REAL300018525252	0	48	-1.0	-46.82	374.64	10.75	-36.07
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC=C1N(C)C	REAL300018525253	0	41	-1.0	-46.68	345.48	7.09	-39.59
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(C2=CC=CN=C2)=C1	REAL300018525254	0	42	-1.0	-49.55	361.22	8.90	-40.65
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(C2=CC=NC=C2)=C1	REAL300018525255	0	42	-1.0	-47.74	361.40	8.91	-38.83
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300018525256	0	51	0.0	-75.10	404.10	8.35	-66.75
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(N2CCN(C)CC2)C=C1	REAL300018525256	1	50	-1.0	-45.84	401.20	5.96	-39.88
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(N2CCOCC2)N(C)N=C1C	REAL300018525257	0	49	-1.0	-48.27	395.20	5.13	-43.14
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(OC2=CN=CC=N2)C=C1	REAL300018525258	0	42	-1.0	-48.20	373.32	5.75	-42.45
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCN(C2=CN=CC=N2)CC1	REAL300018525259	0	43	-1.0	-48.61	353.81	5.27	-43.34
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC[NH+](CC2=CC=C(Cl)C=C2)CC1	REAL300018525260	0	49	0.0	-72.77	405.13	10.77	-62.00
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCN(CC2=CC=C(Cl)C=C2)CC1	REAL300018525260	1	48	-1.0	-45.38	402.72	8.53	-36.85
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC[NH+](CC2=CC=CC=C2Cl)CC1	REAL300018525261	0	49	0.0	-62.34	402.11	10.76	-51.58
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCN(CC2=CC=CC=C2Cl)CC1	REAL300018525261	1	48	-1.0	-46.46	401.43	8.47	-37.99
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC[NH+](CC2=CC=CC=N2)CC1	REAL300018525262	0	48	0.0	-65.06	384.02	8.42	-56.64
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCN(CC2=CC=CC=N2)CC1	REAL300018525262	1	47	-1.0	-51.44	380.58	6.37	-45.07
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(C2=CC=C(F)C=C2)N=C1	REAL300018525263	0	40	-1.0	-47.58	357.23	8.53	-39.05
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(C2=CC=C(Cl)C=C2)N=C1	REAL300018525264	0	40	-1.0	-47.20	367.55	8.98	-38.22
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(C(C)(C)C)N=C1	REAL300018525265	0	42	-1.0	-47.61	354.76	7.07	-40.54
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(OCC(F)(F)F)C=C1	REAL300018525266	0	40	-1.0	-46.92	362.92	7.95	-38.97
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300018525267	0	53	0.0	-71.38	423.78	10.23	-61.15
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(Cl)=CC=C1OC(F)F	REAL300018525268	0	37	-1.0	-46.12	346.90	7.38	-38.74
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C2=CC=CC(Cl)=C2)S1	REAL300018525269	0	40	-1.0	-46.56	376.57	10.53	-36.03
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CNN=C1C1=CC=C2OCOC2=C1	REAL300018525270	0	43	-1.0	-51.36	371.59	6.41	-44.95
COC1=CC=CC(C2=NNC=C2CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=C1	REAL300018525271	0	44	-1.0	-50.35	375.09	7.05	-43.30
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C(N2CCCC2)N=C1	REAL300018525272	0	43	-1.0	-46.68	361.01	7.14	-39.54
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(OCC2=CC=NC=C2)C=C1	REAL300018525273	0	46	-1.0	-48.24	398.13	8.78	-39.46
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(OCC2=CC=CC=N2)=C1	REAL300018525274	0	46	-1.0	-48.69	396.02	8.84	-39.85
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300018525275	0	49	0.0	-71.73	400.23	8.93	-62.80
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(C)N=C1C(C)C	REAL300018525276	0	42	-1.0	-47.78	357.21	6.89	-40.89
COCCOC1=CC=CC(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=C1	REAL300018525277	0	44	-1.0	-49.56	376.97	6.75	-42.81
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1Cl	REAL300018525278	0	37	-1.0	-46.71	337.52	7.11	-39.60
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=CC(Cl)=CC(Cl)=C2OC1	REAL300018525279	0	39	-1.0	-44.85	370.88	8.80	-36.05
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CSC(C2=CC=CC=N2)=N1	REAL300018525280	0	38	-1.0	-52.71	352.25	6.17	-46.54
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300018525281	0	41	-1.0	-52.37	358.18	7.08	-45.29
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COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(OCC(C)C)C=C1	REAL300018525379	0	46	-1.0	-45.43	384.95	8.98	-36.45
COCCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1	REAL300018525380	0	44	-1.0	-47.93	376.97	6.75	-41.18
CCC(CC1=CC=C(Cl)C=C1Cl)NC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525381	0	42	-1.0	-50.09	372.77	10.01	-40.08
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1CCCC(C)(C)C1	REAL300018525382	0	45	-1.0	-44.80	348.05	8.51	-36.29
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(OC(F)F)C(Cl)=C1	REAL300018525383	0	37	-1.0	-46.95	347.27	7.38	-39.57
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(N(C)C)C=C1C	REAL300018525384	0	44	-1.0	-46.35	360.20	8.35	-38.00
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C2CCCC2=C1	REAL300018525385	0	40	-1.0	-45.53	337.53	9.17	-36.36
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)CC1=CC=CC=C1C	REAL300018525386	0	42	-1.0	-47.83	348.19	9.34	-38.49
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)CC1=CC=CC(C)=C1	REAL300018525387	0	42	-1.0	-47.87	351.69	9.51	-38.36
COC1=CC2=C(C=C1CNC1=CC(C(=O)[O-])=CC(F)=C1OC)OCO2	REAL300018525388	0	40	-1.0	-48.48	346.47	5.24	-43.24
COC1=CC(Cl)=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1OC	REAL300018525389	0	41	-1.0	-47.12	365.08	6.90	-40.22
COC1=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)SC=C1	REAL300018525390	0	34	-1.0	-48.46	312.10	5.65	-42.81
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(OCC(C)C)=C1	REAL300018525391	0	46	-1.0	-46.74	384.95	8.98	-37.76
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(F)C2=CC=CC=C12	REAL300018525392	0	39	-1.0	-45.29	340.38	9.40	-35.89
C=CCOC1=C(Cl)C=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1OC	REAL300018525393	0	45	-1.0	-45.84	405.45	8.62	-37.22
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1CN1C=CC=N1	REAL300018525394	0	47	-1.0	-50.31	404.07	8.24	-42.07
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC=C1OCC(C)C	REAL300018525395	0	46	-1.0	-48.33	383.88	9.02	-39.31
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC2=C1OC(C)(C)C2	REAL300018525396	0	44	-1.0	-49.58	369.20	8.47	-41.11
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(Cl)C=NC=C1Cl	REAL300018525397	0	32	-1.0	-44.81	315.45	6.30	-38.51
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NC2=C(CCCC2)S1	REAL300018525398	0	39	-1.0	-46.86	340.51	6.99	-39.87
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=NC=C1Br	REAL300018525399	0	32	-1.0	-45.17	305.62	6.02	-39.15
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=NC=C1Cl	REAL300018525400	0	32	-1.0	-45.26	301.73	5.90	-39.36
COC1=C(F)C=C(C(=O)[O-])C=C1NCC(C)(C)N1CCOCC1	REAL300018525401	0	45	-1.0	-45.84	347.09	3.88	-41.96
COC1=C(F)C=C(C(=O)[O-])C=C1NCC(C)(C)[NH+]1CCOCC1	REAL300018525401	1	46	0.0	-63.99	347.22	6.05	-57.94
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(F)=CC(Br)=C1	REAL300018525402	0	33	-1.0	-43.59	319.70	7.94	-35.65
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)CC1=CC=C(F)C=C1Cl	REAL300018525403	0	39	-1.0	-49.40	351.79	9.29	-40.11
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(C)N=C1C1=CC=CC=C1	REAL300018525404	0	43	-1.0	-49.98	368.54	9.05	-40.93
CCC1=NC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=N1	REAL300018525405	0	37	-1.0	-45.50	324.94	5.85	-39.65
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(N2C=CC=N2)=C1	REAL300018525406	0	40	-1.0	-51.25	350.40	8.45	-42.80
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C(F)(F)F)C=C1[N+](=O)[O-]	REAL300018525407	0	38	-1.0	-51.05	352.77	8.95	-42.10
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=CC=NC=C2C=C1	REAL300018525408	0	38	-1.0	-46.82	332.99	7.74	-39.08
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(C)=C(Br)S1	REAL300018525409	0	33	-1.0	-43.66	323.48	7.68	-35.98
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC2=NNC=C21	REAL300018525410	0	36	-1.0	-47.58	318.11	5.97	-41.61
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC2=CNN=C21	REAL300018525411	0	36	-1.0	-54.79	318.26	5.94	-48.85
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=CC(Br)=CC=C2O1	REAL300018525412	0	36	-1.0	-44.83	341.16	8.38	-36.45
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C2CCCN12	REAL300018525413	0	37	-1.0	-49.17	317.99	6.83	-42.34
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCN(S(C)(=O)=O)CC1	REAL300018525414	0	41	-1.0	-54.38	347.80	3.25	-51.13
COC1=CC(F)=CC(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=C1	REAL300018525415	0	37	-1.0	-45.51	327.90	6.63	-38.88
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)CC1=CN=CC=N1	REAL300018525416	0	37	-1.0	-50.84	319.28	5.69	-45.15
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C(C(C)(C)C)N=C1	REAL300018525417	0	43	-1.0	-45.41	363.61	7.22	-38.19
COC1=CC=CC=C1N1CCC(NC2=CC(C(=O)[O-])=CC(F)=C2OC)CC1	REAL300018525418	0	49	-1.0	-47.59	389.84	7.34	-40.25
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C)C=C1Cl	REAL300018525419	0	36	-1.0	-46.62	327.80	8.34	-38.28
COC1=CC=C(OC(F)F)C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=C1	REAL300018525420	0	41	-1.0	-48.17	359.66	6.15	-42.02
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(Cl)C=CC=C1OC(F)F	REAL300018525421	0	37	-1.0	-48.31	343.97	7.30	-41.01
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C([N+](=O)[O-])C(Cl)=C1	REAL300018525422	0	35	-1.0	-46.38	332.66	8.30	-38.08
COC1=C(F)C=C(C(=O)[O-])C=C1NCCC1=CC=CC(Cl)=C1	REAL300018525423	0	36	-1.0	-46.87	330.22	8.54	-38.33
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCCC1C1=CC=CC=C1	REAL300018525424	0	43	-1.0	-47.42	352.24	9.75	-37.67
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(OC2=CC=CN=C2)C(C)=C1	REAL300018525425	0	46	-1.0	-47.70	397.29	9.13	-38.57
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C(C2=CC=C(C)C=C2)S1	REAL300018525426	0	42	-1.0	-46.39	378.41	8.96	-37.43
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(Cl)=CC2=CC=CN=C21	REAL300018525427	0	38	-1.0	-49.89	348.78	8.26	-41.63
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(Cl)C=CC2=CC=CN=C21	REAL300018525428	0	38	-1.0	-53.09	345.73	8.19	-44.90
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(F)C2=CC=CN=C12	REAL300018525429	0	38	-1.0	-49.21	337.70	7.79	-41.42
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(F)=CC2=CC=CN=C21	REAL300018525430	0	38	-1.0	-49.88	338.48	7.82	-42.06
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(Cl)C2=CC=CN=C12	REAL300018525431	0	38	-1.0	-49.02	346.54	8.17	-40.85
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(S(C)=O)C=C1	REAL300018525432	0	38	-1.0	-55.10	344.20	5.85	-49.25
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C([N+](=O)[O-])C=C1Cl	REAL300018525433	0	35	-1.0	-46.45	334.60	8.34	-38.11
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CN1CCC(C)C	REAL300018525434	0	46	-1.0	-45.44	372.73	9.61	-35.83
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C2=C(F)C=CC=C2F)O1	REAL300018525435	0	40	-1.0	-50.12	366.72	9.32	-40.80
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C2=CC=C(F)C=C2C)O1	REAL300018525436	0	43	-1.0	-45.48	379.14	9.90	-35.58
CCC1=CC=C(C2=CC=C(CNC3=CC(C(=O)[O-])=CC(F)=C3OC)O2)C=C1	REAL300018525437	0	46	-1.0	-46.60	395.12	10.59	-36.01
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C(OC(F)F)=C1	REAL300018525438	0	41	-1.0	-49.19	359.66	6.17	-43.02
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCOC(C(C)C)C1	REAL300018525439	0	43	-1.0	-44.97	342.79	6.55	-38.42
CCN1C=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C(C2=CC=CC=C2)=N1	REAL300018525440	0	46	-1.0	-49.79	390.09	9.93	-39.86
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C2CCCCC2=C1	REAL300018525441	0	43	-1.0	-45.33	354.68	9.75	-35.58
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCC(C2CCCCC2)CC1	REAL300018525442	0	52	-1.0	-46.20	390.43	10.44	-35.76
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)CC(C)CC(C)C	REAL300018525443	0	47	-1.0	-45.89	363.54	9.64	-36.25
COC1=C(F)C=C(C(=O)[O-])C=C1NCC(C)C1=CC=C(C)C=C1	REAL300018525444	0	42	-1.0	-46.58	350.48	9.26	-37.32
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1C(C)(C)C	REAL300018525445	0	49	-1.0	-45.63	392.66	9.24	-36.39
COCC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)O1	REAL300018525446	0	37	-1.0	-47.09	328.31	5.28	-41.81
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(OC(C)(C)C)=C1	REAL300018525447	0	46	-1.0	-47.34	372.39	8.40	-38.94
COC1=C(F)C=C(C(=O)[O-])C=C1NCC(C)C1CCCCC1	REAL300018525448	0	45	-1.0	-45.17	348.92	8.73	-36.44
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(S(N)(=O)=O)C=C1	REAL300018525449	0	38	-1.0	-50.83	346.22	2.21	-48.62
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCC2=CC=CC(Cl)=C2C1	REAL300018525450	0	40	-1.0	-50.02	344.94	9.37	-40.65
CCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C(C)=C1	REAL300018525451	0	43	-1.0	-45.63	360.46	8.20	-37.43
COC1=CC(C)=CC=C1CNC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525452	0	40	-1.0	-48.07	341.82	7.26	-40.81
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1CCC2=CC=CC=C2C1	REAL300018525453	0	43	-1.0	-45.78	352.49	9.72	-36.06
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(Cl)=CC(Cl)=C1N	REAL300018525454	0	35	-1.0	-43.11	334.98	6.26	-36.85
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCC(C2=CC=C(F)C=C2)C1	REAL300018525455	0	43	-1.0	-46.18	359.88	9.83	-36.35
COCC1=CSC(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=C1	REAL300018525456	0	37	-1.0	-46.07	337.51	6.08	-39.99
CCCC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)S1	REAL300018525457	0	39	-1.0	-44.61	347.08	8.71	-35.90
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NC=CN1C(C)C	REAL300018525458	0	39	-1.0	-47.07	332.84	7.04	-40.03
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC([N+](=O)[O-])=C1C	REAL300018525459	0	38	-1.0	-48.19	331.78	8.47	-39.72
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(Br)C(C)=C1	REAL300018525460	0	36	-1.0	-44.08	331.47	8.44	-35.64
COC1=CC(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=CC=C1Cl	REAL300018525461	0	37	-1.0	-45.21	337.52	7.11	-38.10
COC1=CC=CC(C)=C1CNC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525462	0	40	-1.0	-48.34	337.15	7.14	-41.20
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C2OC=CC2=CC=C1	REAL300018525463	0	36	-1.0	-49.25	319.33	7.58	-41.67
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NN(C2=CC=CC=C2)C=C1	REAL300018525464	0	40	-1.0	-49.92	350.88	8.36	-41.56
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C(C(F)(F)F)S1	REAL300018525465	0	32	-1.0	-43.97	318.06	5.67	-38.30
CCC1=NN(C)C=C1CNC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525466	0	39	-1.0	-47.90	337.61	6.35	-41.55
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NN2CCCCC2=C1	REAL300018525467	0	40	-1.0	-49.01	336.59	6.58	-42.43
CCC1=CC=CC(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=C1	REAL300018525468	0	39	-1.0	-45.11	334.87	8.69	-36.42
COC1=NC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)S1	REAL300018525469	0	33	-1.0	-45.15	309.50	2.88	-42.27
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC2=CC=C(Cl)C=C2C1	REAL300018525470	0	37	-1.0	-45.14	331.11	8.99	-36.15
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=C(C=N1)OCCO2	REAL300018525471	0	38	-1.0	-48.25	331.42	4.60	-43.65
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C2C=CC(Cl)=CN12	REAL300018525472	0	36	-1.0	-46.45	335.55	8.19	-38.26
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C2C(C)=CC=CN12	REAL300018525473	0	39	-1.0	-48.80	340.27	8.28	-40.52
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C(Cl)N1C	REAL300018525474	0	33	-1.0	-45.33	308.33	6.12	-39.21
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C(Br)N1C	REAL300018525475	0	33	-1.0	-45.49	312.62	6.14	-39.35
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300018525476	0	39	-1.0	-49.13	351.30	7.15	-41.98
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(C(F)(F)F)=NN1	REAL300018525477	0	33	-1.0	-44.55	313.05	4.58	-39.97
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=C(F)C=CC=C2N1	REAL300018525478	0	37	-1.0	-47.45	330.38	7.26	-40.19
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=CC=C(F)C=C2N1	REAL300018525479	0	37	-1.0	-44.99	330.28	7.25	-37.74
CCOC1=CC=CC(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=N1	REAL300018525480	0	39	-1.0	-46.90	341.01	4.84	-42.06
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(Cl)=C1C	REAL300018525481	0	36	-1.0	-44.74	323.17	8.40	-36.34
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=CC=NC=C2S1	REAL300018525482	0	35	-1.0	-45.66	324.11	7.01	-38.65
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C2C=CC=C(C)N12	REAL300018525483	0	39	-1.0	-48.67	331.94	8.17	-40.50
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)CCC1=NNC2=CC=CC=C21	REAL300018525484	0	45	-1.0	-50.36	380.39	8.21	-42.15
C=CCCCCCC(C)NC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525485	0	45	-1.0	-46.17	370.65	9.51	-36.66
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(C)=CC(Cl)=C1	REAL300018525486	0	36	-1.0	-44.76	330.12	8.42	-36.34
COCC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1	REAL300018525487	0	40	-1.0	-46.51	347.05	6.99	-39.52
COCC(CC(C)(C)C)NC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525488	0	45	-1.0	-46.32	348.92	6.34	-39.98
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=CC=CC(F)=C2N=C1	REAL300018525489	0	38	-1.0	-49.38	339.40	7.70	-41.68
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=CC=CN=C2C(C)=C1	REAL300018525490	0	41	-1.0	-47.90	353.22	8.45	-39.45
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCCC(C(C)C)C1	REAL300018525491	0	45	-1.0	-45.98	348.68	8.55	-37.43
CCCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1C	REAL300018525492	0	46	-1.0	-45.59	384.92	9.03	-36.56
COC1=C(C)C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=NC=C1C	REAL300018525493	0	42	-1.0	-47.21	354.45	6.04	-41.17
COC1=CC2=CC=CC=C2C=C1CNC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525494	0	43	-1.0	-48.49	366.24	8.86	-39.63
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCCCC12CCCC2	REAL300018525495	0	46	-1.0	-46.52	345.72	9.33	-37.19
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(S(C)(=O)=O)S1	REAL300018525496	0	36	-1.0	-51.66	345.08	3.93	-47.73
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C2N=CC(Br)=CN2N=C1	REAL300018525497	0	35	-1.0	-49.22	335.89	6.78	-42.44
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C2=CC=C(C(C)(C)C)C=C2)O1	REAL300018525498	0	52	-1.0	-46.38	428.35	11.47	-34.91
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(F)=C1N	REAL300018525499	0	35	-1.0	-44.84	309.34	5.28	-39.56
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC[N@H+](CC2=CC=CC=C2)C(C)C1	REAL300018525500	0	52	0.0	-68.95	382.30	10.82	-58.13
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC[N@@H+](CC2=CC=CC=C2)C(C)C1	REAL300018525500	1	52	0.0	-68.93	401.25	10.98	-57.95
CCC(C)CN(C)C1=CC=C(F)C=C1CNC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525501	0	53	-1.0	-46.06	416.92	10.77	-35.29
CCCCCN(C)C1=CC=C(F)C=C1CNC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525502	0	53	-1.0	-46.10	434.92	10.22	-35.88
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C(F)F)C=C1	REAL300018525503	0	36	-1.0	-45.61	324.17	8.13	-37.48
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=CC(Cl)=CN=C2O1	REAL300018525504	0	35	-1.0	-46.64	331.40	5.22	-41.42
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC2=C1CCC2	REAL300018525505	0	40	-1.0	-45.72	336.21	9.08	-36.64
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(C)N=C1[N+](=O)[O-]	REAL300018525506	0	35	-1.0	-55.67	321.84	6.60	-49.07
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NC(Cl)=CS1	REAL300018525507	0	29	-1.0	-46.21	293.75	4.81	-41.40
COC1=NSC(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=C1	REAL300018525508	0	33	-1.0	-44.47	309.30	3.18	-41.29
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C2C=CC(Br)=CN12	REAL300018525509	0	36	-1.0	-46.21	340.11	8.29	-37.92
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NC=CC2=CC=CC=C21	REAL300018525510	0	38	-1.0	-48.16	329.72	7.54	-40.62
COC1=CC=CC(Cl)=C1CNC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525511	0	37	-1.0	-49.52	334.22	7.03	-42.49
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C(C)N1C1=CC=CC=C1	REAL300018525512	0	43	-1.0	-47.46	371.02	9.52	-37.94
CCN(C1=CC=CC=C1)C1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1	REAL300018525513	0	51	-1.0	-45.77	426.83	12.03	-33.74
CCCN1N=C(C)C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=C1C	REAL300018525514	0	45	-1.0	-47.25	376.16	7.61	-39.64
CCN(CC)C1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1F	REAL300018525515	0	47	-1.0	-45.51	392.46	8.43	-37.08
CCOC1CC(NC2=CC(C(=O)[O-])=CC(F)=C2OC)C12CCCC2	REAL300018525516	0	47	-1.0	-49.56	372.22	8.24	-41.32
COC1=CC(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=C(SC)C=C1OC	REAL300018525517	0	45	-1.0	-49.42	388.31	7.36	-42.06
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCN(C2=CC=C(N(C)C)C=C2)CC1	REAL300018525518	0	53	-1.0	-47.97	412.41	8.11	-39.86
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)CCC1=CC=CC=C1[N+](=O)[O-]	REAL300018525519	0	44	-1.0	-50.12	369.29	10.05	-40.07
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCCC12CCCC2	REAL300018525520	0	43	-1.0	-47.15	325.82	8.83	-38.32
CCCC(CNC1=CC(C(=O)[O-])=CC(F)=C1OC)C1=CC=CC=C1	REAL300018525521	0	45	-1.0	-46.27	370.36	10.04	-36.23
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC(C)CC(C2=CC=CC=C2)C1	REAL300018525522	0	49	-1.0	-46.34	386.49	11.18	-35.16
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C(C2CC2)O1	REAL300018525523	0	36	-1.0	-45.98	320.70	4.56	-41.42
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(F)=CC=C1OC(C)C	REAL300018525524	0	43	-1.0	-47.34	366.61	8.21	-39.13
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NC2=CC=C(F)C=C2S1	REAL300018525525	0	35	-1.0	-45.75	330.07	6.77	-38.98
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(F)=CC=C1OC(F)F	REAL300018525526	0	37	-1.0	-46.38	336.58	6.94	-39.44
COC1=CC(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=CC2=CC=CC=C21	REAL300018525527	0	43	-1.0	-46.96	366.46	8.86	-38.10
CCOC1=CN=CC(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=C1	REAL300018525528	0	39	-1.0	-46.14	338.27	5.66	-40.48
CCOC1=CC(F)=CC(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=C1	REAL300018525529	0	40	-1.0	-45.31	349.76	7.55	-37.76
COC1=CC=C(C(C)CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1	REAL300018525530	0	43	-1.0	-47.59	358.56	7.87	-39.72
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(C2CC2)=NN1C	REAL300018525531	0	40	-1.0	-45.54	344.32	6.90	-38.64
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC[N@@H+]2CCCC2C1	REAL300018525532	0	43	0.0	-64.47	331.18	7.93	-56.54
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC[N@H+]2CCCC2C1	REAL300018525532	1	43	0.0	-64.62	331.51	7.97	-56.65
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCC2(CCCCC2)CC1	REAL300018525533	0	49	-1.0	-45.98	361.43	9.32	-36.66
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)C(C)C1=CC=CC=C1	REAL300018525534	0	42	-1.0	-47.06	346.55	9.20	-37.86
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC2=C(C1)C1=CC=CC=C1N2	REAL300018525535	0	41	-1.0	-47.43	345.95	8.50	-38.93
COC1=C(F)C=C(C(=O)[O-])C=C1NC1C[N@H+](CC2=CC=CC=C2)CC1C	REAL300018525536	0	49	0.0	-63.69	393.32	10.22	-53.47
COC1=C(F)C=C(C(=O)[O-])C=C1NC1C[N@@H+](CC2=CC=CC=C2)CC1C	REAL300018525536	1	49	0.0	-61.80	393.72	10.27	-51.53
COC1=C2C=CC=C(CNC3=CC(C(=O)[O-])=CC(F)=C3OC)C2=CC=C1	REAL300018525537	0	43	-1.0	-47.36	363.19	8.72	-38.64
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=NN1CC1CC1	REAL300018525538	0	40	-1.0	-50.39	341.02	7.21	-43.18
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)CCC1=CC=CN=C1	REAL300018525539	0	41	-1.0	-48.50	348.10	7.83	-40.67
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(C(C)C)=C1	REAL300018525540	0	42	-1.0	-45.20	352.21	9.18	-36.02
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(S(N)(=O)=O)O1	REAL300018525541	0	35	-1.0	-51.26	329.35	0.40	-50.86
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC=C(C2=CC=C(F)C=C2)CC1	REAL300018525542	0	44	-1.0	-46.85	372.35	10.44	-36.41
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCC2(CCOCC2)CC1	REAL300018525543	0	47	-1.0	-47.00	352.98	6.96	-40.04
COC1=CN=CC(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=C1C	REAL300018525544	0	39	-1.0	-46.08	332.82	5.49	-40.59
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(Cl)=C1N	REAL300018525545	0	35	-1.0	-44.27	318.26	5.76	-38.51
COC1=C(F)C=C(C(=O)[O-])C=C1NCCC1=CC=C(F)C=C1Cl	REAL300018525546	0	36	-1.0	-47.08	333.64	8.51	-38.57
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=CN=CC=C2O1	REAL300018525547	0	35	-1.0	-46.25	314.60	6.04	-40.21
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C(F)(F)F)S1	REAL300018525548	0	33	-1.0	-43.85	322.85	7.55	-36.30
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=C(C)C=CC=C2N1	REAL300018525549	0	40	-1.0	-45.69	344.83	7.83	-37.86
CCOC1CCC(NC2=CC(C(=O)[O-])=CC(F)=C2OC)CC1	REAL300018525550	0	43	-1.0	-46.39	342.74	7.10	-39.29
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CSC(C(F)(F)F)=C1	REAL300018525551	0	33	-1.0	-44.33	322.60	7.39	-36.94
CCCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C(C)=C1	REAL300018525552	0	46	-1.0	-45.37	381.95	9.01	-36.36
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1OC1CC1	REAL300018525553	0	45	-1.0	-47.59	381.77	8.12	-39.47
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCC2(CCCC2)CC1	REAL300018525554	0	46	-1.0	-46.22	350.80	8.98	-37.24
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C(F)F)N=C1	REAL300018525555	0	35	-1.0	-46.55	319.99	6.37	-40.18
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCC2=CC=CC=C2CC1	REAL300018525556	0	43	-1.0	-46.37	345.04	9.40	-36.97
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NC=C(Br)S1	REAL300018525557	0	29	-1.0	-44.12	298.47	5.12	-39.00
CCC1(C)CCC(NC2=CC(C(=O)[O-])=CC(F)=C2OC)CC1	REAL300018525558	0	45	-1.0	-46.32	341.07	8.21	-38.11
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCCC2=CC=CC=C2C1	REAL300018525559	0	43	-1.0	-50.54	346.65	9.49	-41.05
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(C)N=C1C(F)F	REAL300018525560	0	36	-1.0	-51.13	328.38	5.84	-45.29
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)C1CCCCCC1	REAL300018525561	0	45	-1.0	-45.31	340.20	8.71	-36.60
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018525562	0	45	-1.0	-47.18	378.77	9.79	-37.39
CCC1(CC)CCC(NC2=CC(C(=O)[O-])=CC(F)=C2OC)CC1	REAL300018525563	0	48	-1.0	-46.18	355.55	8.70	-37.48
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC2=C1CCOC2	REAL300018525564	0	41	-1.0	-46.22	341.78	7.17	-39.05
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1CC1C1=CC=C(F)C=C1	REAL300018525565	0	40	-1.0	-49.92	342.07	9.19	-40.73
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)CC1=COC2=CC=CC=C12	REAL300018525566	0	42	-1.0	-51.82	360.18	9.13	-42.69
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(S(N)(=O)=O)=C1	REAL300018525567	0	38	-1.0	-52.19	346.22	2.20	-49.99
CCCN1N=CC=C1CNC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525568	0	39	-1.0	-44.75	333.34	6.41	-38.34
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=CC=C(C)C=C2N1	REAL300018525569	0	40	-1.0	-45.76	345.24	7.84	-37.92
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C2CCCN2N=C1	REAL300018525570	0	37	-1.0	-48.64	318.51	5.86	-42.78
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NN2CCCC2=C1	REAL300018525571	0	37	-1.0	-50.35	318.52	5.76	-44.59
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NC=C(C(F)(F)F)S1	REAL300018525572	0	32	-1.0	-43.99	317.62	5.56	-38.43
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(F)=C1OC(F)F	REAL300018525573	0	37	-1.0	-49.26	336.55	6.94	-42.32
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(C)C=CC([N+](=O)[O-])=C1C	REAL300018525574	0	41	-1.0	-47.74	351.21	8.91	-38.83
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCCCC(C2=CC=CC=C2)C1	REAL300018525575	0	49	-1.0	-47.42	382.55	10.75	-36.67
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=CC=CN=C2O1	REAL300018525576	0	35	-1.0	-49.88	314.64	4.72	-45.16
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C2=CC(C)=CC(C)=C2)C=C1	REAL300018525577	0	49	-1.0	-46.44	409.01	12.00	-34.44
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCCC1C1=CC=C(Cl)C=C1	REAL300018525578	0	43	-1.0	-47.18	369.69	10.29	-36.89
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(N2C=NC=N2)C(C)=C1	REAL300018525579	0	42	-1.0	-49.47	360.93	10.71	-38.76
CCC1CCCC(NC2=CC(C(=O)[O-])=CC(F)=C2OC)CC1	REAL300018525580	0	45	-1.0	-46.76	343.66	8.52	-38.24
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCCC(C)(C)CC1	REAL300018525581	0	45	-1.0	-47.35	333.06	8.02	-39.33
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCCC(C(C)(C)C)CC1	REAL300018525582	0	51	-1.0	-46.95	373.48	9.33	-37.62
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=CC(F)=CC=C2O1	REAL300018525583	0	36	-1.0	-45.17	326.29	7.84	-37.33
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(OCC(F)F)C=C1	REAL300018525584	0	40	-1.0	-49.72	356.36	7.80	-41.92
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=C(C=C1OC(F)F)OCO2	REAL300018525585	0	40	-1.0	-48.66	356.21	5.54	-43.12
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C(Br)=C1	REAL300018525586	0	37	-1.0	-47.14	339.93	7.04	-40.10
COCC1=CC=CC(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=C1	REAL300018525587	0	40	-1.0	-46.17	347.05	6.98	-39.19
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(C2=CC=C(Cl)C=C2)N=C1C	REAL300018525588	0	43	-1.0	-47.02	387.95	9.52	-37.50
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CSC(CN(C)C)=N1	REAL300018525589	0	40	-1.0	-46.89	353.20	3.73	-43.16
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(SC2=CC=CC=C2)C=C1	REAL300018525590	0	44	-1.0	-45.71	392.59	11.36	-34.35
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(C)=C(C)C=C1OC(F)F	REAL300018525591	0	43	-1.0	-47.99	369.26	8.10	-39.89
CCC(CC1=CC=C(OC)C(OC)=C1)NC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525592	0	50	-1.0	-53.25	400.09	8.39	-44.86
COC1=C(F)C=C(C(=O)[O-])C=C1NCCC1=CC=C(C)C=C1	REAL300018525593	0	39	-1.0	-46.81	334.89	8.70	-38.11
COC1=CC(C)=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1OC	REAL300018525594	0	44	-1.0	-47.46	367.82	7.17	-40.29
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC=C1C1CC1	REAL300018525595	0	40	-1.0	-45.73	337.37	9.30	-36.43
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(Cl)=CC(Cl)=C1[N+](=O)[O-]	REAL300018525596	0	35	-1.0	-48.74	354.04	9.10	-39.64
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(Br)=C(C)S1	REAL300018525597	0	33	-1.0	-44.04	323.54	7.70	-36.34
COC1=C(F)C=C(C(=O)[O-])C=C1NCCC1=CC=C(F)C=C1F	REAL300018525598	0	36	-1.0	-47.59	325.35	8.14	-39.45
COC1=C(F)C=C(C(=O)[O-])C=C1NCCC1=CC(C)=CC(C)=C1	REAL300018525599	0	42	-1.0	-46.93	356.30	9.35	-37.58
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CNN=C1C1=CC=CC(Cl)=C1	REAL300018525600	0	40	-1.0	-50.60	362.37	8.26	-42.34
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCCCC1C1=CC=CC=C1Cl	REAL300018525601	0	46	-1.0	-47.29	375.18	11.53	-35.76
COC1=CC=C(CC(C)NC2=CC(C(=O)[O-])=CC(F)=C2OC)C(C)=C1OC	REAL300018525602	0	50	-1.0	-53.63	407.29	8.60	-45.03
COC1=CC=C(N2C=C(CNC3=CC(C(=O)[O-])=CC(F)=C3OC)C=N2)C=C1	REAL300018525603	0	44	-1.0	-48.96	380.31	7.76	-41.20
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)CCC1=CSC=C1	REAL300018525604	0	39	-1.0	-45.89	343.25	8.54	-37.35
COCCC1=CC=C(OCC(C)NC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1	REAL300018525605	0	50	-1.0	-46.13	415.92	8.15	-37.98
CCC(CC1=CC=C(Br)C=C1)NC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525606	0	42	-1.0	-48.64	362.61	9.82	-38.82
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(C2=CC=CC=C2Cl)N=C1C	REAL300018525607	0	43	-1.0	-49.77	383.34	9.69	-40.08
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(F)C=NC=C1Br	REAL300018525608	0	32	-1.0	-45.06	310.69	6.02	-39.04
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCCC(C2=CC=C(Cl)C=C2)C1	REAL300018525609	0	46	-1.0	-46.21	386.90	10.80	-35.41
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCCC1C1=CC=C(C(F)(F)F)C=C1	REAL300018525610	0	46	-1.0	-47.29	384.48	11.22	-36.07
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CNN=C1C1=CSC=C1	REAL300018525611	0	37	-1.0	-48.75	336.83	6.68	-42.07
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(C2=CC=CC=N2)=NN1	REAL300018525612	0	39	-1.0	-48.76	348.17	5.48	-43.28
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)CC1=CN(C)N=C1	REAL300018525613	0	39	-1.0	-50.29	335.04	6.57	-43.72
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C2C(=C1)C=NN2C	REAL300018525614	0	38	-1.0	-48.62	336.29	6.39	-42.23
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)CCC1=CC=C(F)C=C1F	REAL300018525615	0	42	-1.0	-46.22	365.14	9.72	-36.50
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(Cl)C=CC=C1SC(C)C	REAL300018525616	0	43	-1.0	-49.17	381.08	9.94	-39.23
COC1=C(F)C=C(C(=O)[O-])C=C1NCC(C)(C)C[N@H+](C)CC1=CC=CC=C1	REAL300018525617	0	54	0.0	-68.54	413.20	11.24	-57.30
COC1=C(F)C=C(C(=O)[O-])C=C1NCC(C)(C)C[N@@H+](C)CC1=CC=CC=C1	REAL300018525617	1	54	0.0	-68.58	413.17	11.25	-57.33
CCC(CC1=CC=C(C(F)(F)F)C=C1)NC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525618	0	45	-1.0	-49.75	380.13	10.20	-39.55
COCC(CC1CCOCC1)NC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525619	0	47	-1.0	-45.90	375.99	5.81	-40.09
COC1=C(F)C=C(C(=O)[O-])C=C1NCCCC1=CN(C)N=C1	REAL300018525620	0	39	-1.0	-49.23	337.80	6.59	-42.64
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCCC1C1=CC=CC=C1Cl	REAL300018525621	0	43	-1.0	-45.50	365.94	10.17	-35.33
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C(N2CCN(C)CC2)N=C1	REAL300018525622	0	48	-1.0	-46.55	395.36	5.55	-41.00
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C(N2CC[NH+](C)CC2)N=C1	REAL300018525622	1	49	0.0	-73.20	398.25	7.92	-65.28
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC=C(C2=CC=C(Cl)C=C2)CC1	REAL300018525623	0	44	-1.0	-46.44	382.66	10.89	-35.55
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(C2CC2)N(C2=CC=CC=C2)N=N1	REAL300018525624	0	46	-1.0	-50.71	384.91	9.06	-41.65
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NC2=CC(C(F)(F)F)=CC=C2N1C	REAL300018525625	0	42	-1.0	-48.53	377.35	8.58	-39.95
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCCC1C1=CC=CC(C(F)(F)F)=C1	REAL300018525626	0	46	-1.0	-49.20	381.58	11.05	-38.15
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NC2=C(CC(C)CC2)S1	REAL300018525627	0	42	-1.0	-46.47	361.31	7.60	-38.87
CCC1=CN=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)S1	REAL300018525628	0	35	-1.0	-46.15	320.17	5.97	-40.18
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC=C1N1CCCCC1	REAL300018525629	0	48	-1.0	-47.07	388.01	9.14	-37.93
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCC2COCCC2C1	REAL300018525630	0	44	-1.0	-46.05	341.17	7.06	-38.99
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC2(C1)COC(C)(C)C2	REAL300018525631	0	44	-1.0	-48.16	355.53	6.91	-41.25
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC2(C1)COC(C)C2	REAL300018525632	0	41	-1.0	-47.60	335.13	6.25	-41.35
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCOC2=CC=CC=C2C1	REAL300018525633	0	41	-1.0	-46.49	339.35	7.70	-38.79
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCCC2=C(C=CS2)C1	REAL300018525634	0	40	-1.0	-49.30	339.24	8.64	-40.66
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C2C(=CC=C1)N=CN2C	REAL300018525635	0	39	-1.0	-47.61	332.46	8.70	-38.91
COC1=CC=C(C)C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=C1	REAL300018525636	0	40	-1.0	-46.63	338.61	7.27	-39.36
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NOC(C2CCC2)=C1	REAL300018525637	0	39	-1.0	-45.99	337.14	7.49	-38.50
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NOC(C2(C)CC2)=C1	REAL300018525638	0	39	-1.0	-45.97	339.55	7.39	-38.58
CCC1=CC=CC=C1CNC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525639	0	39	-1.0	-45.28	327.87	8.65	-36.63
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(C)=CC(F)=C1	REAL300018525640	0	36	-1.0	-45.27	319.80	7.99	-37.28
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C)C(C)=C1C	REAL300018525641	0	42	-1.0	-45.52	343.84	9.07	-36.45
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC=C1C(C)(C)C	REAL300018525642	0	45	-1.0	-45.15	350.67	9.79	-35.36
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C2CCCCCN12	REAL300018525643	0	43	-1.0	-47.14	348.06	7.65	-39.49
COC1=CC=C2SC(CNC3=CC(C(=O)[O-])=CC(F)=C3OC)=CC2=C1	REAL300018525644	0	40	-1.0	-46.87	358.92	8.08	-38.79
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CON=C1C1CC1	REAL300018525645	0	36	-1.0	-45.89	320.26	6.85	-39.04
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(C2=CC=CC=C2)=NO1	REAL300018525646	0	39	-1.0	-46.48	346.95	8.42	-38.06
CCN1CCC2=CC(CNC3=CC(C(=O)[O-])=CC(F)=C3OC)=CC=C21	REAL300018525647	0	45	-1.0	-45.72	368.89	7.75	-37.97
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCC2(COC(C)(C)C2)CC1	REAL300018525648	0	50	-1.0	-47.91	378.72	7.72	-40.19
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(SC)C(Cl)=C1	REAL300018525649	0	37	-1.0	-46.19	347.21	8.72	-37.47
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C2CC2)C(C)=C1	REAL300018525650	0	43	-1.0	-45.35	358.41	9.88	-35.47
COC1=CC=CC2=C1CCCC(NC1=CC(C(=O)[O-])=CC(F)=C1OC)C2	REAL300018525651	0	47	-1.0	-50.08	374.17	8.85	-41.23
CCOC1=CC(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=CC=N1	REAL300018525652	0	39	-1.0	-46.38	340.93	4.91	-41.47
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C)C(C2CC2)=C1	REAL300018525653	0	43	-1.0	-45.49	358.42	9.88	-35.61
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(N2C=CC(C)=N2)C=C1C	REAL300018525654	0	46	-1.0	-49.50	389.43	9.75	-39.75
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C(F)(F)C(F)(F)F)C=C1	REAL300018525655	0	39	-1.0	-44.32	363.19	9.13	-35.19
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(N2C=C(Cl)C=N2)C=C1C	REAL300018525656	0	43	-1.0	-47.37	384.64	9.66	-37.71
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(N2C=C(Cl)C(C)=N2)C=C1	REAL300018525657	0	43	-1.0	-47.99	388.90	9.54	-38.45
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCCC1CC(C)C	REAL300018525658	0	45	-1.0	-45.95	354.89	8.91	-37.04
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C(C2CCOCC2)O1	REAL300018525659	0	43	-1.0	-46.35	364.27	3.72	-42.63
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NOC(C2CC2)=C1	REAL300018525660	0	36	-1.0	-46.27	320.57	6.97	-39.30
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C2OC(C)C(C)C2=C1	REAL300018525661	0	44	-1.0	-46.32	365.38	8.35	-37.97
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C)C(OC(F)F)=C1	REAL300018525662	0	40	-1.0	-49.34	351.32	7.58	-41.76
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(C(C)C)=CC=C1O	REAL300018525663	0	43	-1.0	-47.63	362.25	6.36	-41.27
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(C)C(C(F)(F)F)=NN1	REAL300018525664	0	36	-1.0	-44.04	329.45	5.09	-38.95
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCC2(CCC2)CC1	REAL300018525665	0	43	-1.0	-46.16	336.80	8.46	-37.70
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C)C(O)=C1	REAL300018525666	0	37	-1.0	-46.60	323.08	5.16	-41.44
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NC(C2CC2)=CS1	REAL300018525667	0	36	-1.0	-46.65	327.62	6.46	-40.19
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(CC2CC2)N=N1	REAL300018525668	0	39	-1.0	-50.17	341.52	6.15	-44.02
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C2CCOC2=C1	REAL300018525669	0	38	-1.0	-47.66	327.84	7.10	-40.56
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NC2=C(CCCC2)N1	REAL300018525670	0	40	-1.0	-47.65	334.94	6.30	-41.35
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C2COCCC2=C1	REAL300018525671	0	41	-1.0	-46.40	345.72	7.35	-39.05
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(C)C=CC=C1F	REAL300018525672	0	36	-1.0	-47.93	314.31	7.79	-40.14
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC=C1C1CCC1	REAL300018525673	0	43	-1.0	-45.70	353.48	9.74	-35.96
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(C)N=C1C1CCOCC1	REAL300018525674	0	47	-1.0	-48.42	389.77	6.39	-42.03
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=CC(C2=CC=CN=C2)=C1	REAL300018525675	0	41	-1.0	-48.77	356.28	7.10	-41.67
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC(COCC2=CC=CC=C2)C1	REAL300018525676	0	47	-1.0	-48.31	394.36	9.37	-38.94
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(SC)=C1	REAL300018525677	0	37	-1.0	-46.87	332.20	8.27	-38.60
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=NN1C(C)(C)C	REAL300018525678	0	42	-1.0	-44.60	342.38	7.15	-37.45
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCC2=CC(Cl)=CC=C2C1	REAL300018525679	0	40	-1.0	-46.97	348.16	9.50	-37.47
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(C(C)C)C=NN1C	REAL300018525680	0	42	-1.0	-44.87	354.14	6.73	-38.14
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC(C2=CC=CC=C2Br)C1	REAL300018525681	0	40	-1.0	-47.24	352.92	9.63	-37.61
CCC(NC1=CC(C(=O)[O-])=CC(F)=C1OC)C(C)CC1=CC=CC=C1	REAL300018525682	0	48	-1.0	-46.64	376.50	10.31	-36.33
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(CC2CC2)S1	REAL300018525683	0	40	-1.0	-44.73	357.19	9.49	-35.24
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(OC2CC2)C=C1	REAL300018525684	0	41	-1.0	-46.09	352.53	8.23	-37.86
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(OC(F)(F)F)C=C1F	REAL300018525685	0	37	-1.0	-45.14	343.54	7.07	-38.07
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300018525686	0	39	-1.0	-45.79	363.18	9.13	-36.66
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(N2C=CN=C2C)C=C1C	REAL300018525687	0	46	-1.0	-47.49	388.85	10.44	-37.05
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(N2C=NC(C)=C2C)C=C1	REAL300018525688	0	46	-1.0	-48.13	389.73	10.87	-37.26
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C2CC2)C(C2CC2)=C1	REAL300018525689	0	47	-1.0	-45.37	386.94	11.28	-34.09
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(CC[NH+](C)C)C=C1	REAL300018525690	0	48	0.0	-73.94	392.83	10.01	-63.93
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(C)C2=CC(F)=CC=C2O1	REAL300018525691	0	39	-1.0	-45.13	346.70	8.47	-36.66
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)CC1=CC=C(Cl)C=C1F	REAL300018525692	0	39	-1.0	-49.78	353.74	9.36	-40.42
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(C2=CC=CC=C2)=NN1C	REAL300018525693	0	43	-1.0	-46.90	372.06	8.37	-38.53
CCCN1C=CC(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=N1	REAL300018525694	0	39	-1.0	-48.99	337.89	6.58	-42.41
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NN(C(C)C)C=C1	REAL300018525695	0	39	-1.0	-48.64	335.08	6.34	-42.30
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=CC(C(C)(C)C)=C1	REAL300018525696	0	44	-1.0	-45.32	363.38	7.75	-37.57
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NN(CC(F)(F)F)C=C1	REAL300018525697	0	36	-1.0	-52.45	334.27	6.31	-46.14
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NC2=C(CCCC2)N1C	REAL300018525698	0	43	-1.0	-48.42	355.57	7.91	-40.51
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(C)N=C1C(F)(F)F	REAL300018525699	0	36	-1.0	-50.91	331.79	6.17	-44.74
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=CC=CC=C2C=N1	REAL300018525700	0	38	-1.0	-48.81	333.14	7.68	-41.13
COC1=NC(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=CC=C1C	REAL300018525701	0	39	-1.0	-47.00	339.28	4.63	-42.37
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(C(F)F)=C1F	REAL300018525702	0	36	-1.0	-53.25	330.57	8.19	-45.06
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC2=C1COCC2	REAL300018525703	0	41	-1.0	-47.08	341.80	7.19	-39.89
CCOC1=CC=C(Cl)C=C1CNC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525704	0	40	-1.0	-47.04	359.00	8.03	-39.01
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CNN=C1C1=CC=CC(F)=C1	REAL300018525705	0	40	-1.0	-51.56	352.04	7.82	-43.74
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=C(CCCC2)O1	REAL300018525706	0	40	-1.0	-45.76	336.27	8.09	-37.67
CCC(C)N1N=CC=C1CNC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525707	0	42	-1.0	-44.65	353.32	7.01	-37.64
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(C2CCCCC2)N=C1	REAL300018525708	0	46	-1.0	-46.42	376.64	8.30	-38.12
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC2CCCCC2C1	REAL300018525709	0	43	-1.0	-45.50	337.40	8.68	-36.82
COC1=C(C(C)(C)C)C=CC=C1CNC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525710	0	49	-1.0	-46.66	383.95	9.63	-37.03
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NC(Br)=CN1C	REAL300018525711	0	33	-1.0	-48.49	313.35	6.09	-42.40
COC1=CC(C)=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=N1	REAL300018525712	0	39	-1.0	-45.51	336.60	4.64	-40.87
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NC2=CC=CC=C2S1	REAL300018525713	0	35	-1.0	-48.29	323.65	6.70	-41.59
COC1=CC=CC(C2CC(NC3=CC(C(=O)[O-])=CC(F)=C3OC)C2)=C1	REAL300018525714	0	44	-1.0	-47.00	364.55	8.46	-38.54
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC(C2=NC(C)=NO2)C1	REAL300018525715	0	38	-1.0	-47.37	330.51	4.85	-42.52
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC(C2CCOCC2)C1	REAL300018525716	0	44	-1.0	-46.51	352.75	7.09	-39.42
CCCN1C=NC=C1CNC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525717	0	39	-1.0	-47.14	332.19	8.09	-39.05
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(C)C=C(C)C(Br)=C1C	REAL300018525718	0	42	-1.0	-44.59	362.30	9.37	-35.22
COC1=C(F)C=C(C(=O)[O-])C=C1NCC=CC1=CC=C2OCOC2=C1	REAL300018525719	0	40	-1.0	-48.85	349.09	7.21	-41.64
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(CC2CCC2)C=C1	REAL300018525720	0	46	-1.0	-45.07	383.10	10.78	-34.29
COC1=CC=C(CC(C)NC2=CC(C(=O)[O-])=CC(F)=C2OC)C(C)=C1	REAL300018525721	0	46	-1.0	-49.94	376.49	8.58	-41.36
CCC1=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=NN1CC	REAL300018525722	0	42	-1.0	-47.21	354.73	7.14	-40.07
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(C)OC=C1C(F)(F)F	REAL300018525723	0	36	-1.0	-47.20	332.68	7.01	-40.19
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(C(C)(F)F)=C1	REAL300018525724	0	39	-1.0	-46.24	345.19	8.78	-37.46
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C2=CSC=C2)N=C1	REAL300018525725	0	39	-1.0	-47.21	354.92	8.04	-39.17
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CNN=C1C1=CN(C)N=C1	REAL300018525726	0	40	-1.0	-53.67	351.17	5.44	-48.23
COC1=CC=C(CCC(C)NC2=CC(C(=O)[O-])=CC(F)=C2OC)C(C)=C1	REAL300018525727	0	49	-1.0	-47.82	398.14	9.39	-38.43
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC2CCCCCC2C1	REAL300018525728	0	46	-1.0	-45.42	352.63	9.21	-36.21
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCC(C)C2=CC=CC=C2C1	REAL300018525729	0	46	-1.0	-50.55	362.96	9.92	-40.63
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C2=CSC=C2)C=C1	REAL300018525730	0	40	-1.0	-45.90	357.56	9.68	-36.22
CCOC1=CC(CCC(C)NC2=CC(C(=O)[O-])=CC(F)=C2OC)=CC=C1O	REAL300018525731	0	50	-1.0	-48.99	415.37	7.67	-41.32
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC2=CC(Cl)=CC=C21	REAL300018525732	0	39	-1.0	-46.00	351.52	9.87	-36.13
COC1=C(C)C(C)=C(OC)C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=C1C	REAL300018525733	0	50	-1.0	-46.91	404.25	7.90	-39.01
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC=C1OC1CCCCC1	REAL300018525734	0	50	-1.0	-48.47	401.83	10.07	-38.40
C=CCC1=CC=CC=C1CNC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525735	0	40	-1.0	-45.64	341.50	9.22	-36.42
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC=C1COC1CCCCC1	REAL300018525736	0	53	-1.0	-45.20	425.46	10.73	-34.47
COC1=CC=CC(OC2=CC=C(CNC3=CC(C(=O)[O-])=CC(F)=C3OC)C=C2)=C1	REAL300018525737	0	48	-1.0	-47.66	410.19	9.41	-38.25
COC1=CC=CC=C1OC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1	REAL300018525738	0	48	-1.0	-49.13	411.28	10.04	-39.09
COCC1=CC=CC=C1CNC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525739	0	40	-1.0	-45.31	341.68	7.10	-38.21
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC=C1CC1=CC=C(Cl)C=C1	REAL300018525740	0	46	-1.0	-44.99	404.39	11.92	-33.07
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(SC(F)(F)F)=C1	REAL300018525741	0	37	-1.0	-44.48	348.39	8.71	-35.77
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C2CCOCC2=C1	REAL300018525742	0	41	-1.0	-46.46	345.63	7.33	-39.13
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(C)C2=CC=C(F)C=C2S1	REAL300018525743	0	39	-1.0	-45.23	353.40	9.36	-35.87
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(C2=CC=NC=C2)=NN1	REAL300018525744	0	39	-1.0	-46.80	346.61	5.41	-41.39
COC1=CC=C(F)C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=C1OC	REAL300018525745	0	41	-1.0	-49.37	356.30	6.55	-42.82
COC1=C(F)C=C(C(=O)[O-])C=C1NCC=CC1=CC=NC=C1	REAL300018525746	0	36	-1.0	-47.05	318.04	6.79	-40.26
CCN1C=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C(C2CC2)=N1	REAL300018525747	0	43	-1.0	-48.01	369.28	8.08	-39.93
CCC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)N=C1	REAL300018525748	0	38	-1.0	-46.82	329.88	6.83	-39.99
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1OCCO	REAL300018525749	0	45	-1.0	-50.64	383.96	4.29	-46.35
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(C)N=C1C1=CC=NN1C	REAL300018525750	0	43	-1.0	-51.85	377.55	6.16	-45.69
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CON=C1C(C)(C)C	REAL300018525751	0	41	-1.0	-45.35	338.54	7.41	-37.94
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=CN=CC=C2C=C1	REAL300018525752	0	38	-1.0	-46.88	332.99	7.74	-39.14
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C2OC(C)=CC2=CC=C1	REAL300018525753	0	39	-1.0	-49.68	341.23	8.41	-41.27
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(F)=C1C(F)(F)F	REAL300018525754	0	36	-1.0	-50.21	327.48	8.70	-41.51
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(F)C=CC=C1OCC(F)(F)F	REAL300018525755	0	40	-1.0	-54.11	366.90	8.03	-46.08
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CON=C1C1CCC1	REAL300018525756	0	39	-1.0	-45.53	336.68	7.32	-38.21
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C(F)(F)F)C=C1F	REAL300018525757	0	36	-1.0	-45.84	336.31	8.29	-37.55
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(OC(C)C)C(F)=C1	REAL300018525758	0	43	-1.0	-47.41	367.49	8.18	-39.23
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(C)=NN1C1CCCC1	REAL300018525759	0	46	-1.0	-44.84	380.25	8.28	-36.56
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=NN1CC(F)F	REAL300018525760	0	36	-1.0	-46.05	314.78	6.21	-39.84
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=C[NH+]=CC=C2N1	REAL300018525761	0	37	0.0	-66.91	322.04	5.90	-61.01
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(C2=CC=CC(F)=C2)N=C1	REAL300018525762	0	40	-1.0	-49.00	357.23	8.53	-40.47
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NN(C2CCC2)C=C1	REAL300018525763	0	40	-1.0	-48.55	338.10	6.82	-41.73
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NN(CC(F)F)C=C1	REAL300018525764	0	36	-1.0	-49.22	329.39	6.11	-43.11
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NN(C2CC2(F)F)C=C1	REAL300018525765	0	37	-1.0	-52.33	337.90	6.68	-45.65
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC2CCCC(C2)C1	REAL300018525766	0	43	-1.0	-47.55	327.00	8.19	-39.36
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NN(C2CCCC2)C=C1	REAL300018525767	0	43	-1.0	-47.91	357.78	7.60	-40.31
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C2OC=CC2=C(F)C=C1	REAL300018525768	0	36	-1.0	-47.95	325.76	7.65	-40.30
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C2OC=CC2=CC(Cl)=C1	REAL300018525769	0	36	-1.0	-47.28	336.06	8.09	-39.19
COC1=CC=CC(C[NH+]2CCC(NC3=CC(C(=O)[O-])=CC(F)=C3OC)CC2)=C1	REAL300018525770	0	53	0.0	-71.19	417.91	9.55	-61.64
COC1=C(F)C=C(C(=O)[O-])C=C1NCC=CC1=CC=CC=C1	REAL300018525771	0	37	-1.0	-46.05	323.03	8.56	-37.49
COC1=CC=C2SC(CNC3=CC(C(=O)[O-])=CC(F)=C3OC)=NC2=C1	REAL300018525772	0	39	-1.0	-49.62	353.18	5.98	-43.64
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C2C=C(Br)C=CN12	REAL300018525773	0	36	-1.0	-45.95	340.15	8.30	-37.65
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(C)C=C(Br)C=C1C	REAL300018525774	0	39	-1.0	-43.77	347.90	8.90	-34.87
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NN(C)C(C2=CC=CO2)=C1	REAL300018525775	0	40	-1.0	-48.99	353.62	6.56	-42.43
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(Cl)C=CC2=C1OCO2	REAL300018525776	0	36	-1.0	-48.69	332.06	6.32	-42.37
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C2CCCCC2)C=C1	REAL300018525777	0	49	-1.0	-44.72	393.84	11.07	-33.65
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(C2CCC2)N=C1C	REAL300018525778	0	43	-1.0	-47.28	361.48	7.59	-39.69
COC1=CC=CC=C1C=CCNC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525779	0	41	-1.0	-48.74	351.40	7.91	-40.83
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C2=CC=CC=N2)N=C1	REAL300018525780	0	41	-1.0	-48.32	361.17	7.60	-40.72
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(C2=CC=CO2)=NN1C	REAL300018525781	0	40	-1.0	-48.12	355.30	6.50	-41.62
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCC[N@@H+](C(C)(C)C)C1	REAL300018525782	0	48	0.0	-61.66	358.54	8.05	-53.61
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCC[N@H+](C(C)(C)C)C1	REAL300018525782	1	48	0.0	-64.31	354.64	8.49	-55.82
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(CC2=CC=CC=C2)C=C1	REAL300018525783	0	46	-1.0	-46.63	394.78	11.72	-34.91
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC(C2=CC=C(OC(F)(F)F)C=C2)C1	REAL300018525784	0	44	-1.0	-46.14	381.13	8.92	-37.22
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC(C2=CC=CC=C2)=CC=N1	REAL300018525785	0	42	-1.0	-48.23	361.58	8.84	-39.39
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(C(C)(C)C)N=C1C(C)(C)C	REAL300018525786	0	54	-1.0	-46.86	425.08	9.81	-37.05
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCC(C2=CC=C(C)C=C2)CC1	REAL300018525787	0	49	-1.0	-46.53	387.01	11.27	-35.26
COC1=CC(C)=CC(OC)=C1CNC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525788	0	44	-1.0	-51.17	369.70	6.63	-44.54
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(CF)C=C1	REAL300018525789	0	36	-1.0	-46.38	319.97	8.08	-38.30
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(OC(F)(F)F)C(Cl)=C1	REAL300018525790	0	37	-1.0	-44.06	354.01	7.60	-36.46
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C2SC=CC2=C1	REAL300018525791	0	36	-1.0	-45.54	328.91	8.62	-36.92
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(C2=CC=NC=C2)C=C1	REAL300018525792	0	42	-1.0	-47.48	361.40	8.92	-38.56
COC1=C(F)C=C(C(=O)[O-])C=C1NC(C)CC1=CN(C)N=C1	REAL300018525793	0	39	-1.0	-50.29	335.04	6.57	-43.72
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CC2CC=CCC2C1	REAL300018525794	0	41	-1.0	-45.45	329.13	8.54	-36.91
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC(C)=C1C(F)(F)F	REAL300018525795	0	39	-1.0	-48.56	338.39	9.13	-39.43
C=CCN1C=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=N1	REAL300018525796	0	37	-1.0	-47.43	329.13	6.47	-40.96
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC2=NNC=C2C=C1	REAL300018525797	0	36	-1.0	-52.75	318.24	5.97	-46.78
CCC(C)C1=CC=C(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)C=C1	REAL300018525798	0	45	-1.0	-44.87	370.66	9.85	-35.02
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCC2(C1)CCOCC2	REAL300018525799	0	44	-1.0	-46.22	343.46	6.66	-39.56
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=NC=C(CC2=CC=CC=C2)N1C	REAL300018525800	0	46	-1.0	-48.03	391.43	9.74	-38.29
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=CC2=C1CCCC2	REAL300018525801	0	43	-1.0	-45.54	350.48	9.56	-35.98
COC1=C(F)C=C(C(=O)[O-])C=C1NCC(C)=CC1=CC(F)=CC(F)=C1	REAL300018525802	0	40	-1.0	-44.80	352.48	9.16	-35.64
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(N2C=CN=N2)C=C1	REAL300018525803	0	39	-1.0	-51.42	344.36	7.17	-44.25
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=C(C)C2=CC=CC=C2C=C1	REAL300018525804	0	42	-1.0	-46.32	351.55	9.90	-36.42
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(C(C)(C)C)N=C1C(C)C	REAL300018525805	0	51	-1.0	-47.17	417.16	8.90	-38.27
COC1=C2C=CNC2=CC=C1CNC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525806	0	41	-1.0	-50.95	350.93	7.06	-43.89
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CC=C(N2CCC(O)C2)C=C1	REAL300018525807	0	46	-1.0	-47.30	379.59	4.26	-43.04
CCCN1N=CC(CNC2=CC(C(=O)[O-])=CC(F)=C2OC)=C1C	REAL300018525808	0	42	-1.0	-47.15	356.67	7.10	-40.05
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C(N2C=CC=N2)C(C)=C1	REAL300018525809	0	42	-1.0	-47.96	364.12	8.59	-39.37
COC1=C(F)C=C(C(=O)[O-])C=C1NC1CCC1CC1=CC=CC=C1	REAL300018525810	0	43	-1.0	-46.15	357.18	10.25	-35.90
CCCN1N=C(C)C=C1CNC1=CC(C(=O)[O-])=CC(F)=C1OC	REAL300018525811	0	42	-1.0	-44.89	355.27	6.99	-37.90
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN(C)N=C1C1CCC1	REAL300018525812	0	43	-1.0	-47.76	363.62	7.67	-40.09
COC1=C(F)C=C(C(=O)[O-])C=C1NCC1=CN=C(C(C)(C)C)O1	REAL300018525813	0	41	-1.0	-45.67	351.19	4.75	-40.92
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH2+]CC2CC3(CC3(F)F)C2)O1	REAL300018525814	0	44	0.0	-70.41	371.73	11.97	-58.44
O=C([O-])C1=CC=C(COC2=CC=CC=C2C[NH2+]CC2CC3(CC3(F)F)C2)C=C1	REAL300018525815	0	51	0.0	-75.50	425.49	12.82	-62.68
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CC3CC4(CC4(F)F)C3)O2)C=C1	REAL300018525816	0	44	0.0	-89.48	375.50	11.31	-78.17
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CC3CC4(CC4(F)F)C3)O2)C=C1	REAL300018525817	0	44	0.0	-89.48	375.50	11.31	-78.17
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[NH2+]CC1CC2(CC2(F)F)C1	REAL300018525818	0	44	0.0	-60.97	370.35	10.69	-50.28
CC1=CC(C[NH2+]CC2CC3(CC3(F)F)C2)=CC(C)=C1OCC(=O)[O-]	REAL300018525819	0	47	0.0	-88.74	390.72	11.28	-77.46
O=C([O-])CCC[NH+]1CCC([NH2+]CC2CC3(CC3(F)F)C2)CC1	REAL300018525820	0	49	1.0	-120.93	372.81	10.20	-110.73
O=C([O-])CCCN1CCC([NH2+]CC2CC3(CC3(F)F)C2)CC1	REAL300018525820	1	48	0.0	-77.96	370.19	7.97	-69.99
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+]CC1CC2(CC2(F)F)C1	REAL300018525821	0	46	0.0	-79.89	379.30	9.14	-70.75
O=C([O-])COC1=CC=C(C[NH2+]CC2CC3(CC3(F)F)C2)C=C1	REAL300018525822	0	41	0.0	-86.01	346.00	9.69	-76.32
O=C([O-])COC1=CC=C(C[NH2+]CC2CC3(CC3(F)F)C2)C=C1	REAL300018525823	0	41	0.0	-86.01	346.00	9.69	-76.32
CC(OC1=CC=C(C[NH2+]CC2CC3(CC3(F)F)C2)C=C1)C(=O)[O-]	REAL300018525824	0	44	0.0	-87.21	363.88	10.29	-76.92
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CC2CC3(CC3(F)F)C2)C=C1	REAL300018525825	0	44	0.0	-82.45	374.15	9.45	-73.00
O=C([O-])C(F)(F)C1CCCC([NH2+]CC2CC3(CC3(F)F)C2)C1	REAL300018525826	0	43	0.0	-67.95	338.07	9.82	-58.13
O=C([O-])C(F)(F)C1CCC([NH2+]CC2CC3(CC3(F)F)C2)C1	REAL300018525827	0	40	0.0	-70.92	326.39	9.13	-61.79
O=C([O-])C1=CC=C(C[NH2+]CC2CC3(CC3(F)F)C2)C=C1Cl	REAL300018525828	0	37	0.0	-86.74	328.07	9.84	-76.90
O=C([O-])C1=CC=C(C[NH2+]CC2CC3(CC3(F)F)C2)C(C(F)(F)F)=C1	REAL300018525829	0	40	0.0	-83.06	343.98	10.50	-72.56
O=C([O-])C1=CC=C(C[NH2+]CC2CC3(CC3(F)F)C2)C=C1Br	REAL300018525830	0	37	0.0	-85.42	331.81	9.94	-75.48
O=C([O-])CCCC1CCCC([NH2+]CC2CC3(CC3(F)F)C2)C1	REAL300018525831	0	49	0.0	-77.98	375.68	10.99	-66.99
CC(CCCC(C)(C)C(=O)[O-])[NH2+]CC1CC2(CC2(F)F)C1	REAL300018525832	0	48	0.0	-78.41	366.86	10.34	-68.07
O=C([O-])CN1C=C(C[NH2+]CC2CC3(CC3(F)F)C2)C(C2=CC=CC=C2)=N1	REAL300018525833	0	47	0.0	-76.78	394.75	11.06	-65.72
O=C([O-])C1(C2=CC=CC=C2)CC([NH2+]CC2CC3(CC3(F)F)C2)C1	REAL300018525834	0	44	0.0	-56.32	357.18	10.96	-45.36
O=C([O-])C1=CC2=C(SC(C[NH2+]CC3CC4(CC4(F)F)C3)=C2)S1	REAL300018525835	0	37	0.0	-87.78	343.80	10.15	-77.63
O=C([O-])C1=C2N=CC(C[NH2+]CC3CC4(CC4(F)F)C3)=CN2N=C1	REAL300018525836	0	39	0.0	-106.09	338.37	8.40	-97.69
CC(OC1=CC=C(Cl)C=C1C[NH2+]CC1CC2(CC2(F)F)C1)C(=O)[O-]	REAL300018525837	0	44	0.0	-55.71	379.68	10.86	-44.85
O=C([O-])C1=CC(F)=C(C[NH2+]CC2CC3(CC3(F)F)C2)C(F)=C1	REAL300018525838	0	37	0.0	-71.03	326.13	9.50	-61.53
O=C([O-])C1=CN2C(C[NH2+]CC3CC4(CC4(F)F)C3)=CN=C2C=C1	REAL300018525839	0	40	0.0	-70.63	342.41	9.88	-60.75
O=C([O-])C1=CN=C2C(C[NH2+]CC3CC4(CC4(F)F)C3)=CC=CN12	REAL300018525840	0	40	0.0	-87.76	341.24	9.17	-78.59
O=C([O-])C1=CC=CC(C[NH2+]CC2CC3(CC3(F)F)C2)=C1Br	REAL300018525841	0	37	0.0	-72.04	326.83	9.87	-62.17
O=C([O-])[C@H]1C[C@H](N2C=CC(C[NH2+]CC3CC4(CC4(F)F)C3)=N2)C1	REAL300018525842	0	44	0.0	-75.46	362.09	9.04	-66.42
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH2+]CC2CC3(CC3(F)F)C2)C1	REAL300018525843	0	44	0.0	-86.35	362.59	9.35	-77.00
O=C([O-])C1=CC(C[NH2+]CC2CC3(CC3(F)F)C2)=CC(C(F)(F)F)=C1	REAL300018525844	0	40	0.0	-78.33	354.27	10.43	-67.90
O=C([O-])C1=CC(Br)=CC(C[NH2+]CC2CC3(CC3(F)F)C2)=C1	REAL300018525845	0	37	0.0	-76.19	336.86	10.05	-66.14
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C=C1	REAL300018525846	0	39	0.0	-89.51	344.20	9.60	-79.91
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)O1	REAL300018525847	0	46	0.0	-72.14	400.35	12.11	-60.03
O=C([O-])C1=CC=CC=C1C1=CC=C(CNCC2=CC=C(C3=CSC=C3)N=C2)O1	REAL300018525847	1	45	-1.0	-60.86	397.21	10.75	-50.11
CC1=C(C(=O)[O-])C=C(CNCC2=CC=C(C3=CSC=C3)N=C2)O1	REAL300018525848	0	38	-1.0	-52.40	342.09	7.21	-45.19
CC1=C(C(=O)[O-])C=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)O1	REAL300018525848	1	39	0.0	-77.36	345.25	8.57	-68.79
O=C([O-])C1=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C=CO1	REAL300018525849	0	36	0.0	-49.64	321.92	7.86	-41.78
O=C([O-])C1=C(CNCC2=CC=C(C3=CSC=C3)N=C2)C=CO1	REAL300018525849	1	35	-1.0	-52.56	320.45	6.46	-46.10
O=C([O-])CN1CCC([NH2+]CC2=CC=C(C3=CSC=C3)N=C2)CC1	REAL300018525850	0	44	0.0	-73.67	356.62	6.84	-66.83
O=C([O-])C1=COC(CNCC2=CC=C(C3=CSC=C3)N=C2)=C1	REAL300018525851	0	35	-1.0	-51.99	324.11	6.48	-45.51
O=C([O-])C1=COC(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)=C1	REAL300018525851	1	36	0.0	-77.83	327.26	7.84	-69.99
O=C([O-])C1CCC([NH2+]CC2=CC=C(C3=CSC=C3)N=C2)CC1	REAL300018525852	0	42	0.0	-67.40	336.94	9.20	-58.20
O=C([O-])CN1C=C(CNCC2=CC=C(C3=CSC=C3)N=C2)N=N1	REAL300018525853	0	37	-1.0	-53.73	337.78	5.06	-48.67
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=CSC=C3)N=C2)O1	REAL300018525854	0	35	-1.0	-52.76	323.86	6.73	-46.03
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)O1	REAL300018525854	1	36	0.0	-79.61	327.01	8.09	-71.52
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=CSC=C3)N=C2)O1	REAL300018525855	0	35	-1.0	-52.76	323.86	6.73	-46.03
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)O1	REAL300018525855	1	36	0.0	-79.61	327.01	8.09	-71.52
CC(C)(CC[NH2+]CC1=CC=C(C2=CSC=C2)N=C1)C(=O)[O-]	REAL300018525856	0	41	0.0	-70.38	339.15	8.38	-62.00
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CC3=CC=C(C4=CSC=C4)N=C3)O2)C=C1	REAL300018525857	0	46	0.0	-91.63	404.14	11.44	-80.19
O=C([O-])C1=CC=C(C2=CC=C(CNCC3=CC=C(C4=CSC=C4)N=C3)O2)C=C1	REAL300018525857	1	45	-1.0	-53.32	400.98	10.08	-43.24
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CC3=CC=C(C4=CSC=C4)N=C3)O2)C=C1	REAL300018525858	0	46	0.0	-91.63	404.14	11.44	-80.19
O=C([O-])C1=CC=C(C2=CC=C(CNCC3=CC=C(C4=CSC=C4)N=C3)O2)C=C1	REAL300018525858	1	45	-1.0	-53.32	400.98	10.08	-43.24
O=C([O-])C1CCC([NH2+]CC2=CC=C(C3=CSC=C3)N=C2)CC1	REAL300018525859	0	42	0.0	-67.40	336.94	9.20	-58.20
O=C([O-])C1=CC=CC(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)=C1	REAL300018525860	0	39	0.0	-79.62	344.20	9.59	-70.03
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[NH2+]CC1=CC=C(C2=CSC=C2)N=C1	REAL300018525861	0	46	0.0	-63.46	398.98	10.83	-52.63
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1CNCC1=CC=C(C2=CSC=C2)N=C1	REAL300018525861	1	45	-1.0	-62.39	396.08	9.44	-52.95
O=C([O-])C1=NNC(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)=C1	REAL300018525862	0	36	0.0	-87.11	325.60	6.03	-81.08
O=C([O-])C1=NNC(CNCC2=CC=C(C3=CSC=C3)N=C2)=C1	REAL300018525862	1	35	-1.0	-55.96	322.45	4.67	-51.29
CC1=CC(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)=CC(C)=C1OCC(=O)[O-]	REAL300018525863	0	49	0.0	-91.15	419.36	11.42	-79.73
O=C([O-])CCC[NH+]1CCC(NCC2=CC=C(C3=CSC=C3)N=C2)CC1	REAL300018525864	0	50	0.0	-58.28	400.06	9.16	-49.12
O=C([O-])CCC[NH+]1CCC([NH2+]CC2=CC=C(C3=CSC=C3)N=C2)CC1	REAL300018525864	1	51	1.0	-123.11	401.44	10.35	-112.76
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+]CC1=CC=C(C2=CSC=C2)N=C1	REAL300018525865	0	48	0.0	-80.93	407.56	9.30	-71.63
CC1=NN(CCC(=O)[O-])C(C)=C1CNCC1=CC=C(C2=CSC=C2)N=C1	REAL300018525865	1	47	-1.0	-49.04	404.41	7.94	-41.10
O=C([O-])COC1=CC=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C=C1	REAL300018525866	0	43	0.0	-86.97	375.26	9.87	-77.10
O=C([O-])COC1=CC=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C=C1	REAL300018525867	0	43	0.0	-86.97	375.26	9.87	-77.10
O=C([O-])C1=CC(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)=CS1	REAL300018525868	0	36	0.0	-79.81	334.74	8.65	-71.16
O=C([O-])C1=CC(CNCC2=CC=C(C3=CSC=C3)N=C2)=CS1	REAL300018525868	1	35	-1.0	-52.40	331.58	7.29	-45.11
O=C([O-])CC1CCC([NH2+]CC2=CC=C(C3=CSC=C3)N=C2)CC1	REAL300018525869	0	45	0.0	-71.89	354.01	9.80	-62.09
O=C([O-])C1=NOC(CNCC2=CC=C(C3=CSC=C3)N=C2)=C1	REAL300018525870	0	34	-1.0	-53.48	318.26	5.77	-47.71
O=C([O-])C1=NOC(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)=C1	REAL300018525870	1	35	0.0	-84.99	321.42	7.14	-77.85
O=C([O-])C1=CC=CC(CNCC2=CC=C(C3=CSC=C3)N=C2)=N1	REAL300018525871	0	37	-1.0	-61.11	336.88	6.40	-54.71
O=C([O-])C1=CC=CC(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)=N1	REAL300018525871	1	38	0.0	-76.88	340.04	7.77	-69.11
O=C([O-])C1=NOC(CNCC2=CC=C(C3=CSC=C3)N=C2)=C1	REAL300018525872	0	34	-1.0	-53.48	318.26	5.77	-47.71
O=C([O-])C1=NOC(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)=C1	REAL300018525872	1	35	0.0	-84.99	321.42	7.14	-77.85
CC([NH2+]CC1=CC=C(C2=CSC=C2)N=C1)C1CC1C(=O)[O-]	REAL300018525873	0	39	0.0	-68.61	332.52	8.65	-59.96
O=C([O-])CC1CC([NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C1	REAL300018525874	0	39	0.0	-67.59	331.08	8.56	-59.03
CC(OC1=CC=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C=C1)C(=O)[O-]	REAL300018525875	0	46	0.0	-87.89	393.14	10.47	-77.42
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C=C1	REAL300018525876	0	46	0.0	-84.67	402.78	9.59	-75.08
CC1CC([NH2+]CC2=CC=C(C3=CSC=C3)N=C2)CCC1C(=O)[O-]	REAL300018525877	0	45	0.0	-77.10	361.90	9.50	-67.60
O=C([O-])C=CC1=CC=C(CNCC2=CC=C(C3=CSC=C3)N=C2)O1	REAL300018525878	0	39	-1.0	-57.15	358.35	6.33	-50.82
O=C([O-])C=CC1=CC=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)O1	REAL300018525878	1	40	0.0	-90.62	361.50	7.69	-82.93
O=C([O-])C(F)(F)C1CCCC([NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C1	REAL300018525879	0	45	0.0	-73.08	373.16	9.77	-63.31
O=C([O-])C(F)(F)C1CCC([NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C1	REAL300018525880	0	42	0.0	-72.26	354.63	9.23	-63.03
CC1=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C=C(C(=O)[O-])O1	REAL300018525881	0	39	0.0	-83.08	346.05	8.75	-74.33
CC1=C(CNCC2=CC=C(C3=CSC=C3)N=C2)C=C(C(=O)[O-])O1	REAL300018525881	1	38	-1.0	-56.23	343.14	7.38	-48.85
CC1=C(C(=O)[O-])OC(CNCC2=CC=C(C3=CSC=C3)N=C2)=C1	REAL300018525882	0	38	-1.0	-53.62	341.82	7.32	-46.30
CC1=C(C(=O)[O-])OC(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)=C1	REAL300018525882	1	39	0.0	-79.89	344.98	8.68	-71.21
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C=C1Cl	REAL300018525883	0	39	0.0	-88.73	356.71	9.98	-78.75
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=CSC=C3)N=C2)C=C1Cl	REAL300018525883	1	38	-1.0	-52.12	353.55	8.63	-43.49
CC(CC(C)(C)CC(=O)[O-])[NH2+]CC1=CC=C(C2=CSC=C2)N=C1	REAL300018525884	0	47	0.0	-66.68	362.86	9.79	-56.89
CC1C(CC(=O)[O-])CCC1[NH2+]CC1=CC=C(C2=CSC=C2)N=C1	REAL300018525885	0	45	0.0	-75.12	366.02	9.69	-65.43
CC1(C(=O)[O-])CC([NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C1	REAL300018525886	0	39	0.0	-60.07	328.79	8.29	-51.78
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C(C(F)(F)F)=C1	REAL300018525887	0	42	0.0	-83.05	372.61	10.66	-72.39
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=CSC=C3)N=C2)C(C(F)(F)F)=C1	REAL300018525887	1	41	-1.0	-51.54	371.57	9.70	-41.84
CN1C=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C(C(=O)[O-])=N1	REAL300018525888	0	39	0.0	-58.40	344.14	7.43	-50.97
CN1C=C(CNCC2=CC=C(C3=CSC=C3)N=C2)C(C(=O)[O-])=N1	REAL300018525888	1	38	-1.0	-60.48	342.30	6.04	-54.44
CCC1=C(C(=O)[O-])C=C(CNCC2=CC=C(C3=CSC=C3)N=C2)O1	REAL300018525889	0	41	-1.0	-53.05	363.59	7.98	-45.07
CCC1=C(C(=O)[O-])C=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)O1	REAL300018525889	1	42	0.0	-77.74	366.74	9.34	-68.40
O=C([O-])CCCC1CCCC([NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C1	REAL300018525890	0	51	0.0	-79.20	404.30	11.14	-68.06
CC(CCCC(C)(C)C(=O)[O-])[NH2+]CC1=CC=C(C2=CSC=C2)N=C1	REAL300018525891	0	50	0.0	-78.49	396.68	10.55	-67.94
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=CSC=C3)N=C2)N=C1	REAL300018525892	0	37	-1.0	-49.63	336.19	6.39	-43.24
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)N=C1	REAL300018525892	1	38	0.0	-80.46	339.34	7.76	-72.70
O=C([O-])C1(C2=CC=CC=C2)CC([NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C1	REAL300018525893	0	46	0.0	-56.60	385.81	11.11	-45.49
CN1N=C(C(=O)[O-])C=C1C[NH2+]CC1=CC=C(C2=CSC=C2)N=C1	REAL300018525894	0	39	0.0	-91.12	346.06	7.25	-83.87
CN1N=C(C(=O)[O-])C=C1CNCC1=CC=C(C2=CSC=C2)N=C1	REAL300018525894	1	38	-1.0	-60.55	342.90	5.91	-54.64
O=C([O-])CCC1=CC=C(CNCC2=CC=C(C3=CSC=C3)N=C2)O1	REAL300018525895	0	41	-1.0	-50.27	365.84	8.11	-42.16
O=C([O-])CCC1=CC=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)O1	REAL300018525895	1	42	0.0	-79.16	369.00	9.48	-69.68
O=C([O-])C1=CC(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)=CC=C1F	REAL300018525896	0	39	0.0	-88.04	348.75	9.62	-78.42
O=C([O-])C1=CC(CNCC2=CC=C(C3=CSC=C3)N=C2)=CC=C1F	REAL300018525896	1	38	-1.0	-57.36	345.59	8.26	-49.10
O=C([O-])CCC1CC([NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C1	REAL300018525897	0	42	0.0	-74.18	353.13	9.45	-64.73
O=C([O-])C1=CC2=C(SC(C[NH2+]CC3=CC=C(C4=CSC=C4)N=C3)=C2)S1	REAL300018525898	0	39	0.0	-90.02	372.44	10.28	-79.74
O=C([O-])C1=C2N=CC(C[NH2+]CC3=CC=C(C4=CSC=C4)N=C3)=CN2N=C1	REAL300018525899	0	41	0.0	-108.44	367.00	8.54	-99.90
O=C([O-])C1=C2N=CC(CNCC3=CC=C(C4=CSC=C4)N=C3)=CN2N=C1	REAL300018525899	1	40	-1.0	-65.36	363.85	7.19	-58.17
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C=N1	REAL300018525900	0	38	0.0	-92.37	339.91	7.80	-84.57
O=C([O-])C1=CC=C(CNCC2=CC=C(C3=CSC=C3)N=C2)C=N1	REAL300018525900	1	37	-1.0	-57.25	336.75	6.44	-50.81
O=C([O-])C1=CC(F)=C(CNCC2=CC=C(C3=CSC=C3)N=C2)C(F)=C1	REAL300018525901	0	38	-1.0	-45.32	351.61	8.28	-37.04
O=C([O-])C1=CC(F)=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C(F)=C1	REAL300018525901	1	39	0.0	-72.55	354.77	9.64	-62.91
O=C([O-])C1=CN2C(C[NH2+]CC3=CC=C(C4=CSC=C4)N=C3)=CN=C2C=C1	REAL300018525902	0	42	0.0	-73.20	371.05	10.01	-63.19
O=C([O-])C1=CN2C(CNCC3=CC=C(C4=CSC=C4)N=C3)=CN=C2C=C1	REAL300018525902	1	41	-1.0	-50.91	367.89	8.64	-42.27
CC1=CC(C(=O)[O-])=NC=C1C[NH2+]CC1=CC=C(C2=CSC=C2)N=C1	REAL300018525903	0	41	0.0	-92.20	355.13	8.42	-83.78
CC1=CC(C(=O)[O-])=NC=C1CNCC1=CC=C(C2=CSC=C2)N=C1	REAL300018525903	1	40	-1.0	-58.46	352.15	7.04	-51.42
O=C([O-])[C@@H]1CC[C@H](C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C1	REAL300018525904	0	42	0.0	-76.18	347.26	9.27	-66.91
O=C([O-])C1=CN=C2C(C[NH2+]CC3=CC=C(C4=CSC=C4)N=C3)=CC=CN12	REAL300018525905	0	42	0.0	-90.23	369.88	9.30	-80.93
O=C([O-])C1=CN=C2C(CNCC3=CC=C(C4=CSC=C4)N=C3)=CC=CN12	REAL300018525905	1	41	-1.0	-61.99	366.73	7.95	-54.04
O=C([O-])[C@H]1C[C@H](N2C=CC(CNCC3=CC=C(C4=CSC=C4)N=C3)=N2)C1	REAL300018525906	0	45	-1.0	-50.01	387.63	7.82	-42.19
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C1	REAL300018525907	0	46	0.0	-90.77	392.06	9.50	-81.27
O=C([O-])[C@H]1C[C@H](N2N=CC=C2CNCC2=CC=C(C3=CSC=C3)N=C2)C1	REAL300018525907	1	45	-1.0	-53.16	388.11	8.11	-45.05
O=C([O-])C1=CC(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)=CC(C(F)(F)F)=C1	REAL300018525908	0	42	0.0	-78.97	383.25	10.59	-68.38
O=C([O-])C1=CC(CNCC2=CC=C(C3=CSC=C3)N=C2)=CC(C(F)(F)F)=C1	REAL300018525908	1	41	-1.0	-51.68	379.75	9.21	-42.47
O=C([O-])C1=CC=C(O)C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)=C1	REAL300018525909	0	40	0.0	-76.26	351.79	7.00	-69.26
CC1(C)OC2(C[NH2+]CC3=CN(C4=CC=C(F)C(Cl)=C4)N=N3)CC1(C(=O)[O-])C2	REAL300018525910	0	47	0.0	-73.90	395.06	7.90	-66.00
CC1(C)OC2(CNCC3=CN(C4=CC=C(F)C(Cl)=C4)N=N3)CC1(C(=O)[O-])C2	REAL300018525910	1	46	-1.0	-48.64	391.85	6.54	-42.10
CSC1=CC=CC=C1CC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525911	0	51	0.0	-59.27	391.62	9.69	-49.58
CC1(C)OC2(C[NH2+]CC3=CC(Cl)=CC4=C3OCC4)CC1(C(=O)[O-])C2	REAL300018525912	0	46	0.0	-64.26	372.08	7.82	-56.44
CC(C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2)CC1=CC=CC=C1	REAL300018525913	0	50	0.0	-66.83	376.28	9.53	-57.30
COC1=CC=C(OC2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)C=C2)C=C1	REAL300018525914	0	56	0.0	-71.19	437.79	9.64	-61.55
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C(C2CCCCC2)=N1	REAL300018525915	0	57	0.0	-70.13	426.41	9.04	-61.09
CC1(C)OC2(C[NH2+]CC3=CN(CC4=CC=CN=C4)N=N3)CC1(C(=O)[O-])C2	REAL300018525916	0	49	0.0	-75.37	392.56	6.07	-69.30
CC1(C)OC2(CNCC3=CN(CC4=CC=CN=C4)N=N3)CC1(C(=O)[O-])C2	REAL300018525916	1	48	-1.0	-52.45	389.35	4.71	-47.74
CCC1CCCC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C1	REAL300018525917	0	53	0.0	-65.22	381.08	9.13	-56.09
CC(C)C1=CN=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)S1	REAL300018525918	0	46	0.0	-64.82	367.70	6.80	-58.02
CC(C)C1=CN=C(CNCC23CC(C(=O)[O-])(C2)C(C)(C)O3)S1	REAL300018525918	1	45	-1.0	-46.23	364.92	5.50	-40.73
CC1CC(C)(C)CCC1[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525919	0	53	0.0	-61.15	371.14	8.47	-52.68
CC1(C)OC2(C[NH2+]CC3=CC=C(OCC(F)(F)F)C(F)=C3)CC1(C(=O)[O-])C2	REAL300018525920	0	48	0.0	-77.89	396.72	8.26	-69.63
CC1(C)OC2(C[NH2+]CC=CC3=CC=C(F)C=C3F)CC1(C(=O)[O-])C2	REAL300018525921	0	45	0.0	-71.68	362.53	8.90	-62.78
CC1(C)OC2(C[NH2+]C3CCC4=CC=CC=C4C3)CC1(C(=O)[O-])C2	REAL300018525922	0	48	0.0	-67.47	358.52	9.11	-58.36
CCCCCC(CCCCC)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525923	0	61	0.0	-61.02	437.87	11.08	-49.94
COC1=CC=C2CCC([NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)CC2=C1	REAL300018525924	0	52	0.0	-69.53	388.08	8.41	-61.12
CC1(C)OC2(C[NH2+]C(CCC3=CC=CC=C3)CC3=CC=CC=C3)CC1(C(=O)[O-])C2	REAL300018525925	0	60	0.0	-68.47	453.98	13.22	-55.25
CCC(CC1=CC=CS1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525926	0	47	0.0	-59.29	358.73	8.52	-50.77
CCC(CC1=CC=C(C)C=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525927	0	53	0.0	-61.21	393.84	10.07	-51.14
CCCC(CCC1=CC=CC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525928	0	56	0.0	-65.07	416.08	10.98	-54.09
CC1(C)OC2(C[NH2+]CC3=C(Br)C=CS3)CC1(C(=O)[O-])C2	REAL300018525929	0	38	0.0	-61.83	329.24	7.13	-54.70
CC1(C)OC2(C[NH2+]CC3=CC(Br)=CC4=C3OCC4)CC1(C(=O)[O-])C2	REAL300018525930	0	46	0.0	-64.17	376.64	7.93	-56.24
CC(CCC1=CC=C2OCOC2=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525931	0	53	0.0	-70.87	402.59	8.28	-62.59
CC(CCC1=CC=C(O)C=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525932	0	51	0.0	-67.59	387.55	6.77	-60.82
COC1=CC=C(CC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1OC	REAL300018525933	0	55	0.0	-67.96	413.14	8.03	-59.93
CC(CCC1=CC=C(OC(F)F)C=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525934	0	54	0.0	-69.19	415.78	9.20	-59.99
COC1=CC=C(CCC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018525935	0	54	0.0	-67.33	406.03	8.92	-58.41
CC(CCC1=CC=CO1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525936	0	47	0.0	-65.76	357.28	7.74	-58.02
CC(CC1=CC=C(F)C=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525937	0	47	0.0	-66.79	360.77	8.90	-57.89
CC(CCN1C=CC=N1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525938	0	47	0.0	-68.26	357.52	6.81	-61.45
CC(CC1=CC=C(Cl)C=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525939	0	47	0.0	-65.66	371.09	9.36	-56.30
CC(CCC1=CC=C(F)C=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525940	0	50	0.0	-68.52	382.94	9.69	-58.83
CC=CCOC1=CC=C(CCC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018525941	0	61	0.0	-67.26	462.49	11.29	-55.97
CC(CC1CCOCC1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525942	0	51	0.0	-64.95	366.51	6.41	-58.54
CC(CCC1CCCCC1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525943	0	56	0.0	-61.41	397.31	9.79	-51.62
CC(CCC1=CC=CC=C1F)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525944	0	50	0.0	-63.21	382.09	9.65	-53.56
CC1(C)OC2(C[NH2+]C3CCCC3CC3=CC=CC=C3)CC1(C(=O)[O-])C2	REAL300018525945	0	54	0.0	-65.54	396.15	10.98	-54.56
CC1=CC=C(C2CCCC2[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018525946	0	54	0.0	-63.08	400.66	10.50	-52.58
CC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525947	0	50	0.0	-68.45	393.11	9.83	-58.62
CC(C)C1=CC=C(CC[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018525948	0	53	0.0	-66.52	401.30	10.20	-56.32
CC1(C)OC2(C[NH2+]C3CCC(C(F)(F)F)CC3)CC1(C(=O)[O-])C2	REAL300018525949	0	47	0.0	-67.47	349.39	8.02	-59.45
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CN(CC2=CC=CC=C2)C1	REAL300018525950	0	59	0.0	-63.98	432.42	8.62	-55.36
CC1=CN2C=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)N=C2C=C1	REAL300018525951	0	47	0.0	-66.65	367.76	8.66	-57.99
CC1(C)OC2(C[NH2+]CC3=CN=C(C4=CC=C(Cl)C=C4)S3)CC1(C(=O)[O-])C2	REAL300018525952	0	47	0.0	-70.70	401.32	9.04	-61.66
CC1(C)OC2(C[NH2+]CC3=C(F)C=CC=C3OC(F)(F)F)CC1(C(=O)[O-])C2	REAL300018525953	0	45	0.0	-61.08	369.55	7.38	-53.70
CC1(C)OC2(CNCC3=C(F)C=CC=C3OC(F)(F)F)CC1(C(=O)[O-])C2	REAL300018525953	1	44	-1.0	-46.58	369.40	6.19	-40.39
CC1(C)OC2(C[NH2+]CC3=CC=C4OC=CC4=C3)CC1(C(=O)[O-])C2	REAL300018525954	0	44	0.0	-71.55	346.95	7.83	-63.72
CN(C)CC1=CN=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)S1	REAL300018525955	0	48	0.0	-65.56	381.43	4.20	-61.36
COCC1=CC(CNCC23CC(C(=O)[O-])(C2)C(C)(C)O3)=NO1	REAL300018525956	0	43	-1.0	-46.99	346.94	3.36	-43.63
COCC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=NO1	REAL300018525956	1	44	0.0	-68.41	350.15	4.71	-63.70
CC1(C)OC2(C[NH2+]CCC3=CC=C(Cl)C=C3)CC1(C(=O)[O-])C2	REAL300018525957	0	44	0.0	-70.25	357.81	8.79	-61.46
CC(C)N1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)N=N1	REAL300018525958	0	46	0.0	-70.29	356.61	5.38	-64.91
CC(C)N1C=C(CNCC23CC(C(=O)[O-])(C2)C(C)(C)O3)N=N1	REAL300018525958	1	45	-1.0	-49.54	353.41	4.03	-45.51
CC1=CC=CC=C1N1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)N=N1	REAL300018525960	0	50	0.0	-72.07	388.38	8.06	-64.01
CC1=CC=CC=C1N1C=C(CNCC23CC(C(=O)[O-])(C2)C(C)(C)O3)N=N1	REAL300018525960	1	49	-1.0	-51.54	390.88	6.82	-44.72
CN(C)C1=NC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525961	0	48	0.0	-65.23	369.75	6.59	-58.64
CCOC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C1SC	REAL300018525962	0	49	0.0	-59.32	381.41	7.69	-51.63
COCCOCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018525963	0	55	0.0	-69.80	430.11	7.46	-62.34
CN(C)C1=CC(Cl)=CC(Cl)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525964	0	49	0.0	-59.38	403.85	8.39	-50.99
CC1(C)OC2(C[NH2+]C3CCN(C4=CC=[NH+]C=C4)CC3)CC1(C(=O)[O-])C2	REAL300018525965	0	53	1.0	-106.36	386.97	6.57	-99.79
CC1(C)OC2(C[NH2+]CC3=CC=C(C4CCCC4)C=C3)CC1(C(=O)[O-])C2	REAL300018525966	0	54	0.0	-65.74	403.11	10.69	-55.05
COC1=CC=C(F)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525967	0	45	0.0	-64.48	354.11	6.93	-57.55
CC1(C2=CC=CC=C2)CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C1	REAL300018525968	0	51	0.0	-64.50	375.29	9.86	-54.64
CC1(C)OC2(C[NH2+]CC3=CN(CC(F)F)N=C3)CC1(C(=O)[O-])C2	REAL300018525969	0	44	0.0	-74.87	355.76	6.50	-68.37
CN1N=CC=C1C1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525970	0	51	0.0	-66.08	393.99	8.39	-57.69
CC1(C)OC2(C[NH2+]CC3=CC=C(C4CCC4)C=C3)CC1(C(=O)[O-])C2	REAL300018525971	0	51	0.0	-65.72	385.32	10.09	-55.63
CC1(C)OC2(C[NH2+]CC3=C(Cl)C=CC=C3N3CCOCC3)CC1(C(=O)[O-])C2	REAL300018525972	0	54	0.0	-59.70	419.97	7.42	-52.28
CC1CN(C2=CC=CC=C2C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CCO1	REAL300018525973	0	57	0.0	-63.90	424.31	7.88	-56.02
CC1(C)OC2(C[NH2+]C3CCC(CS(C)(=O)=O)CC3)CC1(C(=O)[O-])C2	REAL300018525974	0	53	0.0	-72.14	390.90	5.36	-66.78
COCC1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CC1	REAL300018525975	0	51	0.0	-62.85	365.79	6.80	-56.05
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)N2C(C3CC3)=CSC2=N1	REAL300018525976	0	51	0.0	-70.53	400.60	9.53	-61.00
CC1(C)OC2(C[NH2+]CC3=CC=C4CCCC4=N3)CC1(C(=O)[O-])C2	REAL300018525977	0	47	0.0	-64.99	360.06	7.54	-57.45
CC1=CC=CC=C1C1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525978	0	54	0.0	-60.68	408.85	11.33	-49.35
CC1(C)OC2(C[NH2+]CC3=CC=NN3C3CCCC3)CC1(C(=O)[O-])C2	REAL300018525979	0	51	0.0	-72.42	385.72	8.01	-64.41
CC1(C)OC2(C[NH2+]CC3=CC=C(C4CC4)C=C3)CC1(C(=O)[O-])C2	REAL300018525980	0	48	0.0	-66.27	368.78	9.60	-56.67
CC1(C)OC2(C[NH2+]C3CCN(C4CC4)CC3)CC1(C(=O)[O-])C2	REAL300018525981	0	50	0.0	-63.75	361.30	5.76	-57.99
CC1(C)OC2(C[NH2+]C3CC[NH+](C4CC4)CC3)CC1(C(=O)[O-])C2	REAL300018525981	1	51	1.0	-119.59	366.77	8.13	-111.46
CC1=NN(C2=CC=CC(F)=C2)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525982	0	51	0.0	-76.72	404.45	9.37	-67.35
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CC=C1C(F)(F)F	REAL300018525983	0	47	0.0	-73.35	373.98	9.01	-64.34
CC1(C)OC2(C[NH2+]CC3=CN=NN3C3=CC=CC=C3)CC1(C(=O)[O-])C2	REAL300018525984	0	47	0.0	-75.40	369.89	7.14	-68.26
CCC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1O	REAL300018525985	0	48	0.0	-65.80	370.35	6.26	-59.54
CC1(C)OC2(C[NH2+]CC3=CC=C(OC4=CC=C(F)C=C4)N=C3)CC1(C(=O)[O-])C2	REAL300018525986	0	51	0.0	-74.70	412.66	7.89	-66.81
CCCCOC1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525987	0	54	0.0	-61.18	412.50	9.38	-51.80
CC1(C)OC2(C[NH2+]CC3=CC=C4OCCOC4=C3)CC1(C(=O)[O-])C2	REAL300018525988	0	47	0.0	-71.02	364.07	6.66	-64.36
CC1(C)OC2(C[NH2+]CC3=CC=CC(Br)=C3)CC1(C(=O)[O-])C2	REAL300018525989	0	41	0.0	-69.15	340.86	8.11	-61.04
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1OC	REAL300018525990	0	49	0.0	-72.68	378.31	6.69	-65.99
CC1(C)OC2(C[NH2+]CC3=CC=CC=C3C(F)(F)F)CC1(C(=O)[O-])C2	REAL300018525991	0	44	0.0	-65.11	348.11	8.57	-56.54
CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1OC	REAL300018525992	0	52	0.0	-72.44	400.17	7.62	-64.82
CCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018525993	0	47	0.0	-65.67	362.45	8.94	-56.73
CC1(C)OC2(C[NH2+]CC3=CC=C(C4=CC=C(F)C=C4)O3)CC1(C(=O)[O-])C2	REAL300018525994	0	48	0.0	-70.28	386.22	9.45	-60.83
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1C	REAL300018525995	0	47	0.0	-65.43	358.66	8.74	-56.69
CC1(C)OC2(C[NH2+]CC3=CC(Br)=CS3)CC1(C(=O)[O-])C2	REAL300018525996	0	38	0.0	-67.52	331.26	7.23	-60.29
CC1(C)OC2(C[NH2+]CC3=CSC(C4=CC=C(F)C=C4)=N3)CC1(C(=O)[O-])C2	REAL300018525997	0	47	0.0	-67.76	390.82	8.35	-59.41
CC1(C)OC2(CNCC3=CSC(C4=CC=C(F)C=C4)=N3)CC1(C(=O)[O-])C2	REAL300018525997	1	46	-1.0	-45.79	387.61	7.00	-38.79
CC1=NN(C)C(Cl)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525998	0	44	0.0	-66.21	357.71	6.14	-60.07
CC1=NN(C)C(Cl)=C1CNCC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018525998	1	43	-1.0	-47.24	357.58	4.95	-42.29
CC1(C)OC2(C[NH2+]CC3=CC=C(N4C=CC=N4)C=C3)CC1(C(=O)[O-])C2	REAL300018525999	0	48	0.0	-75.18	377.92	8.70	-66.48
CCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526000	0	48	0.0	-67.25	370.92	7.72	-59.53
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1F	REAL300018526582	0	44	0.0	-70.07	346.29	8.21	-61.86
CC1(C)OC2(C[NH2+]CC3=CC(Cl)=CC=C3[N+](=O)[O-])CC1(C(=O)[O-])C2	REAL300018526584	0	43	0.0	-67.64	356.10	8.58	-59.06
CC1(C)OC2(C[NH2+]C3CC(C)(C)CC(C)(C)C3)CC1(C(=O)[O-])C2	REAL300018526585	0	56	0.0	-61.91	389.60	8.81	-53.10
CC1(C)OC2(C[NH2+]C3CCC4=CC(Br)=CC=C4C3)CC1(C(=O)[O-])C2	REAL300018526586	0	48	0.0	-70.70	379.83	9.74	-60.96
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526587	0	54	0.0	-66.55	408.43	9.68	-56.87
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C(Cl)=C1OC	REAL300018526588	0	49	0.0	-68.81	394.21	7.27	-61.54
CC1(C)OC2(C[NH2+]CC3=CC=C(C4=CC=CS4)C=C3)CC1(C(=O)[O-])C2	REAL300018526589	0	48	0.0	-69.69	386.93	10.12	-59.57
CC1(C)OC2(C[NH2+]CC3=CC4=CC=CC=C4S3)CC1(C(=O)[O-])C2	REAL300018526590	0	44	0.0	-67.71	356.95	9.04	-58.67
CC(C)OC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018526591	0	51	0.0	-68.61	388.85	8.35	-60.26
CCCCCCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018526592	0	63	0.0	-68.24	478.42	11.65	-56.59
CC(C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2)CC1=CC=C(C(C)(C)C)C=C1	REAL300018526593	0	62	0.0	-66.35	452.54	11.86	-54.49
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CC=C1F	REAL300018526594	0	44	0.0	-71.51	346.28	8.20	-63.31
CC1(C)OC2(C[NH2+]CC3=C4NC=CC4=CC=C3)CC1(C(=O)[O-])C2	REAL300018526595	0	45	0.0	-68.26	350.93	7.50	-60.76
CC1(C)OC2(C[NH2+]CC3=CSC([N+](=O)[O-])=C3)CC1(C(=O)[O-])C2	REAL300018526596	0	40	0.0	-81.41	339.61	7.30	-74.11
CC1(C)OC2(C[NH2+]CC3=CC=CC=C3N3CCOCC3)CC1(C(=O)[O-])C2	REAL300018526597	0	54	0.0	-64.03	404.13	7.07	-56.96
CC(C)CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018526598	0	53	0.0	-65.47	400.76	10.18	-55.29
CC1=CC=C(C2=CC=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)=C2)C=C1	REAL300018526599	0	54	0.0	-69.09	415.18	11.58	-57.51
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CC(C)=C1	REAL300018526600	0	47	0.0	-65.62	362.38	8.82	-56.80
COC1=CC=C(Br)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526601	0	45	0.0	-61.99	364.48	7.37	-54.62
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1[N+](=O)[O-]	REAL300018526602	0	47	0.0	-84.13	375.09	8.23	-75.90
CC1(C)OC2(C[NH2+]CC3=CC(Cl)=CC(Cl)=C3)CC1(C(=O)[O-])C2	REAL300018526603	0	41	0.0	-71.57	353.03	8.51	-63.06
CC1=CC=CC(C)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526604	0	47	0.0	-64.32	352.73	8.57	-55.75
CC1=CC=CC=C1C1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526605	0	54	0.0	-67.97	415.67	11.58	-56.39
CC1(C)OC2(C[NH2+]CC3=CC=CC(OC(F)F)=C3)CC1(C(=O)[O-])C2	REAL300018526606	0	45	0.0	-71.27	358.82	7.08	-64.19
CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1OCC	REAL300018526607	0	55	0.0	-72.37	422.02	8.54	-63.83
CC(C)C1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CC1	REAL300018526608	0	53	0.0	-60.87	367.91	8.82	-52.05
CC1(C)OC2(C[NH2+]CC3=CC=C(Cl)C(C(F)(F)F)=C3)CC1(C(=O)[O-])C2	REAL300018526609	0	44	0.0	-76.50	371.46	8.91	-67.59
CC1(C)OC2(C[NH2+]CC3=CC=C(F)C=C3Br)CC1(C(=O)[O-])C2	REAL300018526610	0	41	0.0	-66.65	342.25	8.12	-58.53
CC1(C)OC2(C[NH2+]CC3=CC=C4OC(F)(F)OC4=C3)CC1(C(=O)[O-])C2	REAL300018526611	0	44	0.0	-78.13	359.20	6.60	-71.53
CC1(C)OC2(C[NH2+]CC3=CC=NC4=CC=CC=C34)CC1(C(=O)[O-])C2	REAL300018526612	0	46	0.0	-74.55	356.04	7.76	-66.79
CC1(C)OC2(C[NH2+]CC3=CC=CC(OC(F)(F)F)=C3)CC1(C(=O)[O-])C2	REAL300018526613	0	45	0.0	-71.39	365.56	7.29	-64.10
CC1(C)OC2(C[NH2+]CC3=CC=C(S(C)(=O)=O)C=C3)CC1(C(=O)[O-])C2	REAL300018526614	0	47	0.0	-79.07	380.25	5.02	-74.05
COC1=CC=CC=C1C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018526615	0	55	0.0	-69.26	427.80	10.56	-58.70
CC(CCOCC1=CC=CC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526616	0	54	0.0	-64.53	410.55	8.90	-55.63
CC1(C)OC2(C[NH2+]C3CC(C4=CC=C(Cl)C=C4)C3)CC1(C(=O)[O-])C2	REAL300018526617	0	48	0.0	-70.25	381.75	9.90	-60.35
CC1(C)OC2(C[NH2+]CC3=CC=C(C4=CC=C(Cl)C=C4)C=C3)CC1(C(=O)[O-])C2	REAL300018526618	0	51	0.0	-70.10	410.50	11.43	-58.67
CC1(C)OC2(C[NH2+]CC3=CC=CC(C4=CC=C(Cl)C=C4)=C3)CC1(C(=O)[O-])C2	REAL300018526619	0	51	0.0	-70.64	410.51	11.42	-59.22
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C2=CC=CC=C12	REAL300018526620	0	51	0.0	-70.18	388.89	8.99	-61.19
CCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)S1	REAL300018526621	0	44	0.0	-64.31	353.16	8.18	-56.13
CN1C2=CC=CC=C2N=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526622	0	47	0.0	-72.20	366.82	7.86	-64.34
CC1(C)OC2(C[NH2+]CC3=CC=C4OCCC4=C3)CC1(C(=O)[O-])C2	REAL300018526623	0	46	0.0	-70.62	355.46	7.33	-63.29
CC1(C)OC2(C[NH2+]CC3=CSC(Br)=C3)CC1(C(=O)[O-])C2	REAL300018526624	0	38	0.0	-69.33	331.22	7.18	-62.15
CC1(C)OC2(C[NH2+]CC3=CC=CC=C3OCC3=CC=NC=C3)CC1(C(=O)[O-])C2	REAL300018526625	0	54	0.0	-65.39	424.31	9.08	-56.31
CC1(C)OC2(C[NH2+]CC3=CC=CC=C3OCC3=CC=CN=C3)CC1(C(=O)[O-])C2	REAL300018526626	0	54	0.0	-63.71	424.31	9.07	-54.64
CC1(C)OC2(C[NH2+]CC3=CC=C(N4CCCC4)N=C3)CC1(C(=O)[O-])C2	REAL300018526627	0	52	0.0	-71.04	393.49	7.41	-63.63
CC1(C)OC2(C[NH2+]CC3=CC=CC(NS(C)(=O)=O)=C3)CC1(C(=O)[O-])C2	REAL300018526628	0	49	0.0	-81.83	396.87	4.11	-77.72
CC1(C)OC2(C[NH2+]CC3=C4C=CNC4=CC=C3)CC1(C(=O)[O-])C2	REAL300018526629	0	45	0.0	-64.86	350.75	7.52	-57.34
CC1(C)OC2(C[NH2+]CC3=CC=C4C=CNC4=C3)CC1(C(=O)[O-])C2	REAL300018526630	0	45	0.0	-69.08	350.93	7.53	-61.55
CC(CC1=CC=CS1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526631	0	44	0.0	-59.65	344.68	7.96	-51.69
CC1(C)OC2(C[NH2+]CC3=CC=CC4=C3OC(F)(F)O4)CC1(C(=O)[O-])C2	REAL300018526632	0	44	0.0	-71.16	359.12	6.59	-64.57
CC1=CC(F)=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526633	0	44	0.0	-69.95	340.76	8.20	-61.75
CC1(C)OC2(C[NH2+]CC3=CC=C4OC(C)(C)CCC4=C3)CC1(C(=O)[O-])C2	REAL300018526634	0	55	0.0	-69.02	410.17	9.32	-59.70
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526635	0	56	0.0	-62.11	399.46	10.44	-51.67
CN(C)C1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526636	0	49	0.0	-60.87	370.67	7.54	-53.33
CC1(C)OC2(C[NH2+]CC3=CC=CC(C4=CC=CN=C4)=C3)CC1(C(=O)[O-])C2	REAL300018526637	0	50	0.0	-71.15	388.79	9.14	-62.01
CC1(C)OC2(C[NH2+]CC3=CC=CC(C4=CC=NC=C4)=C3)CC1(C(=O)[O-])C2	REAL300018526638	0	50	0.0	-72.73	388.99	9.15	-63.58
C[NH+]1CCN(C2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)C=C2)CC1	REAL300018526639	0	59	1.0	-103.80	431.68	8.59	-95.21
CN1CCN(C2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)C=C2)CC1	REAL300018526639	1	58	0.0	-67.42	428.78	6.20	-61.22
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526640	0	57	0.0	-66.52	422.76	5.01	-61.51
CC1(C)OC2(C[NH2+]CC3=CC=C(OC4=CN=CC=N4)C=C3)CC1(C(=O)[O-])C2	REAL300018526641	0	50	0.0	-74.10	400.98	6.00	-68.10
CC1(C)OC2(C[NH2+]C3CCN(C4=CN=CC=N4)CC3)CC1(C(=O)[O-])C2	REAL300018526642	0	51	0.0	-69.98	381.03	5.39	-64.59
CC1(C)OC2(C[NH2+]C3CCN(CC4=CC=C(Cl)C=C4)CC3)CC1(C(=O)[O-])C2	REAL300018526643	0	56	0.0	-65.51	429.16	8.47	-57.04
CC1(C)OC2(C[NH2+]C3CCN(CC4=CC=CC=C4Cl)CC3)CC1(C(=O)[O-])C2	REAL300018526644	0	56	0.0	-64.69	427.84	8.40	-56.29
CC1(C)OC2(C[NH2+]C3CCN(CC4=CC=CC=N4)CC3)CC1(C(=O)[O-])C2	REAL300018526645	0	55	0.0	-64.82	407.78	6.48	-58.34
CC1(C)OC2(C[NH2+]CC3=CN(C4=CC=C(F)C=C4)N=C3)CC1(C(=O)[O-])C2	REAL300018526646	0	48	0.0	-74.66	384.81	8.78	-65.88
CC1(C)OC2(C[NH2+]CC3=CN(C4=CC=C(Cl)C=C4)N=C3)CC1(C(=O)[O-])C2	REAL300018526647	0	48	0.0	-74.15	395.12	9.23	-64.92
CC(C)(C)N1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=N1	REAL300018526648	0	50	0.0	-68.69	382.33	7.32	-61.37
CC1(C)OC2(C[NH2+]CC3=CC=C(OCC(F)(F)F)C=C3)CC1(C(=O)[O-])C2	REAL300018526649	0	48	0.0	-72.25	390.49	8.19	-64.06
CC1(C)OC2(C[NH2+]CC3=CC=C(OCC[NH+]4CCCC4)C=C3)CC1(C(=O)[O-])C2	REAL300018526650	0	61	1.0	-103.13	453.08	10.28	-92.85
CC1(C)OC2(C[NH2+]CC3=CC(Cl)=CC=C3OC(F)F)CC1(C(=O)[O-])C2	REAL300018526651	0	45	0.0	-68.29	374.20	7.65	-60.64
CC1(C)OC2(C[NH2+]CC3=CC=C(C4=CC=CC(Cl)=C4)S3)CC1(C(=O)[O-])C2	REAL300018526652	0	48	0.0	-68.48	404.14	10.79	-57.69
CC1(C)OC2(C[NH2+]CC3=CNN=C3C3=CC=C4OCOC4=C3)CC1(C(=O)[O-])C2	REAL300018526653	0	51	0.0	-72.10	401.97	6.01	-66.09
COC1=CC=CC(C2=NNC=C2C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526654	0	52	0.0	-72.97	405.06	6.66	-66.31
CC1(C)OC2(C[NH2+]CC3=CN=C(N4CCCC4)N=C3)CC1(C(=O)[O-])C2	REAL300018526655	0	51	0.0	-75.18	388.59	7.38	-67.80
CC1(C)OC2(C[NH2+]CC3=CC=C(OCC4=CC=NC=C4)C=C3)CC1(C(=O)[O-])C2	REAL300018526656	0	54	0.0	-72.58	425.71	9.02	-63.56
CC1(C)OC2(C[NH2+]CC3=CC=CC(OCC4=CC=CC=N4)=C3)CC1(C(=O)[O-])C2	REAL300018526657	0	54	0.0	-70.59	423.60	9.08	-61.51
C[NH+](C)CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018526658	0	57	1.0	-103.41	427.80	9.18	-94.23
CC(C)C1=NN(C)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526659	0	50	0.0	-69.85	384.77	7.14	-62.71
COCCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526660	0	52	0.0	-68.65	404.55	6.99	-61.66
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1Cl	REAL300018526661	0	45	0.0	-72.19	365.10	7.35	-64.84
CC1(C)OC2(C[NH2+]CC3=CC4=CC(Cl)=CC(Cl)=C4OC3)CC1(C(=O)[O-])C2	REAL300018526662	0	47	0.0	-73.95	398.46	9.05	-64.90
CC1(C)OC2(C[NH2+]CC3=CSC(C4=CC=CC=N4)=N3)CC1(C(=O)[O-])C2	REAL300018526663	0	46	0.0	-68.50	379.83	6.42	-62.08
CC1(C)OC2(CNCC3=CSC(C4=CC=CC=N4)=N3)CC1(C(=O)[O-])C2	REAL300018526663	1	45	-1.0	-51.48	376.62	5.07	-46.41
CC1(C)OC2(C[NH2+]CC3=CC4=C(C=C3[N+](=O)[O-])OCCO4)CC1(C(=O)[O-])C2	REAL300018526664	0	49	0.0	-70.10	383.83	7.22	-62.88
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526665	0	53	0.0	-71.16	400.95	9.07	-62.09
COC1=NC=C(Br)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526666	0	44	0.0	-66.28	366.67	4.86	-61.42
COC1=NC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526667	0	44	0.0	-65.51	345.34	4.27	-61.24
CC1(C)OC2(C[NH2+]CC3=CC=C(Br)C=N3)CC1(C(=O)[O-])C2	REAL300018526668	0	40	0.0	-68.27	335.86	6.28	-61.99
CC1(C)OC2(C[NH2+]CC3=CN=C(N4CCOCC4)S3)CC1(C(=O)[O-])C2	REAL300018526669	0	50	0.0	-70.29	393.24	4.81	-65.48
CC1(C)OC2(C[NH2+]CC3=CC=CC4=NC=CC=C34)CC1(C(=O)[O-])C2	REAL300018526670	0	46	0.0	-74.05	355.68	7.75	-66.30
CC1(C)OC2(C[NH2+]CC3=CC=CC(OCC(F)(F)F)=C3)CC1(C(=O)[O-])C2	REAL300018526671	0	48	0.0	-70.06	390.50	8.19	-61.87
CC1(C)OC2(C[NH2+]CC3=CC=CC4=C3OCCO4)CC1(C(=O)[O-])C2	REAL300018526672	0	47	0.0	-65.21	362.49	6.71	-58.50
CC1(C)OC2(C[NH2+]CC3=CC=CC4=C3OCCCO4)CC1(C(=O)[O-])C2	REAL300018526673	0	50	0.0	-66.65	379.42	7.52	-59.13
CC1(C)OC2(C[NH2+]C3CC(C4=CC=CC(Cl)=C4)C3)CC1(C(=O)[O-])C2	REAL300018526674	0	48	0.0	-67.83	380.58	9.85	-57.98
CC1(C)OC2(C[NH2+]C3CC(C4=CC=CC(Br)=C4)C3)CC1(C(=O)[O-])C2	REAL300018526675	0	48	0.0	-67.81	385.14	9.95	-57.86
CC1(C)OC2(C[NH2+]C3CC(C4=CC=CC=C4Cl)C3)CC1(C(=O)[O-])C2	REAL300018526676	0	48	0.0	-67.45	377.71	9.75	-57.70
CC1(C)OC2(C[NH2+]CC3=CN=C(C4=CC=CC=C4)N=C3)CC1(C(=O)[O-])C2	REAL300018526677	0	49	0.0	-76.09	388.73	8.78	-67.31
CC1(C)OC2(C[NH2+]CC3=CN=C(N4CCOCC4)N=C3)CC1(C(=O)[O-])C2	REAL300018526678	0	52	0.0	-76.14	397.71	5.88	-70.26
CCCN1C2=CC=CC=C2N=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526679	0	53	0.0	-71.21	410.14	9.52	-61.69
CCCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526680	0	51	0.0	-67.16	392.42	8.52	-58.64
C#CCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018526681	0	50	0.0	-69.63	398.20	9.05	-60.58
CC1(C)OC2(C[NH2+]CC3=CC(C4=CC=CC=C4)=CS3)CC1(C(=O)[O-])C2	REAL300018526682	0	48	0.0	-67.78	385.61	10.08	-57.70
CC1(C)OC2(C[NH2+]CC3=CC=C(F)C(C4=CC=CS4)=C3)CC1(C(=O)[O-])C2	REAL300018526683	0	48	0.0	-73.35	396.27	10.27	-63.08
CC1=C2C=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)C=NC2=NN1	REAL300018526684	0	46	0.0	-81.95	362.63	6.02	-75.93
CC1(C)OC2(C[NH2+]CC3=CC=CC(OC4CCCC4)=C3)CC1(C(=O)[O-])C2	REAL300018526685	0	55	0.0	-69.07	413.66	9.68	-59.39
CCC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)S1	REAL300018526686	0	43	0.0	-68.04	347.75	6.22	-61.82
CC1(C)OC2(C[NH2+]CC3=CC=CC=C3N3C=NC=N3)CC1(C(=O)[O-])C2	REAL300018526687	0	47	0.0	-60.19	363.94	10.59	-49.60
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C(C2=CC=CN=C2)=N1	REAL300018526688	0	50	0.0	-69.17	393.64	6.87	-62.30
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C(C2=CC=NC=C2)=N1	REAL300018526689	0	50	0.0	-73.62	393.66	6.91	-66.71
CC1(C)OC2(C[NH2+]CC3=CN=C4C=CC=CN34)CC1(C(=O)[O-])C2	REAL300018526690	0	44	0.0	-74.06	346.41	7.94	-66.12
CN(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)S1	REAL300018526691	0	45	0.0	-67.37	360.63	6.48	-60.89
CC(C)OC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526692	0	51	0.0	-66.97	388.84	8.35	-58.62
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C(C2=CC3=CC=CC=C3O2)=N1	REAL300018526693	0	54	0.0	-66.63	428.44	9.53	-57.10
CC1=CC=C(C2=NC(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)=CS2)C=C1	REAL300018526694	0	50	0.0	-66.07	405.82	8.96	-57.11
CC1=CC=C(C2=NC(CNCC34CC(C(=O)[O-])(C3)C(C)(C)O4)=CS2)C=C1	REAL300018526694	1	49	-1.0	-46.89	402.61	7.62	-39.27
CC(C)C1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CS1	REAL300018526695	0	46	0.0	-63.84	367.33	6.54	-57.30
CC(C)C1=NC(CNCC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CS1	REAL300018526695	1	45	-1.0	-45.37	364.12	5.18	-40.19
CC1(C)OC2(C[NH2+]CC3=CSC(C4CC4)=N3)CC1(C(=O)[O-])C2	REAL300018526696	0	44	0.0	-64.28	356.02	6.73	-57.55
CC1(C)OC2(CNCC3=CSC(C4CC4)=N3)CC1(C(=O)[O-])C2	REAL300018526696	1	43	-1.0	-45.79	352.81	5.37	-40.42
CC1(C)OC2(C[NH2+]CC3=CC=CC(OCC4=CC=CC=C4F)=C3)CC1(C(=O)[O-])C2	REAL300018526697	0	55	0.0	-69.54	434.55	10.94	-58.60
CC1(C)OC2(C[NH2+]CC3=CSC(COC4=CC=CC=C4)=N3)CC1(C(=O)[O-])C2	REAL300018526698	0	51	0.0	-67.93	416.00	7.82	-60.11
CC1(C)OC2(CNCC3=CSC(COC4=CC=CC=C4)=N3)CC1(C(=O)[O-])C2	REAL300018526698	1	50	-1.0	-48.77	412.79	6.46	-42.31
CCC1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CS1	REAL300018526699	0	43	0.0	-63.94	347.61	5.97	-57.97
CCC1=NC(CNCC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CS1	REAL300018526699	1	42	-1.0	-45.42	344.41	4.61	-40.81
CC(CCC1=CC=CC(F)=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526700	0	50	0.0	-67.43	382.94	9.69	-57.74
CC1=CC=CC(CCC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526701	0	53	0.0	-64.45	397.93	10.29	-54.16
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526702	0	53	0.0	-68.04	415.26	10.62	-57.42
CC1=CC=C(CCC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018526703	0	53	0.0	-64.44	397.93	10.29	-54.15
CC1(C)OC2(C[NH2+]C3CCC(F)(F)CC3)CC1(C(=O)[O-])C2	REAL300018526704	0	44	0.0	-69.59	331.14	7.07	-62.52
CC(C1=CC=CC=C1)N1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C1	REAL300018526705	0	56	0.0	-66.31	415.62	8.37	-57.94
CC1(C)OC2(C[NH2+]C3CC[NH+](CC4CC4)CC3)CC1(C(=O)[O-])C2	REAL300018526706	0	54	1.0	-123.13	386.65	8.94	-114.19
CC1(C)OC2(C[NH2+]C3CCN(CC4CC4)CC3)CC1(C(=O)[O-])C2	REAL300018526706	1	53	0.0	-63.15	385.65	6.59	-56.56
CC(C)(C)C1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CS1	REAL300018526707	0	49	0.0	-63.54	386.27	7.04	-56.50
CC(C)(C)C1=NC(CNCC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CS1	REAL300018526707	1	48	-1.0	-45.27	383.06	5.69	-39.58
CC1(C)OC2(C[NH2+]CC3=CSC(C4=CSC=C4)=N3)CC1(C(=O)[O-])C2	REAL300018526708	0	44	0.0	-65.93	375.45	7.23	-58.70
CC1(C)OC2(CNCC3=CSC(C4=CSC=C4)=N3)CC1(C(=O)[O-])C2	REAL300018526708	1	43	-1.0	-46.08	372.24	5.88	-40.20
CC1(C)OC2(C[NH2+]CC3=CC=C(C4=CC=CC(F)=C4)S3)CC1(C(=O)[O-])C2	REAL300018526709	0	48	0.0	-69.33	393.82	10.34	-58.99
CC1(C)OC2(C[NH2+]C3CCN(C4=CC=C(F)C=C4F)CC3)CC1(C(=O)[O-])C2	REAL300018526710	0	53	0.0	-67.73	398.22	7.92	-59.81
CC1(C)OC2(C[NH2+]CC3=CC4=NC=CN=C4C=C3)CC1(C(=O)[O-])C2	REAL300018526711	0	45	0.0	-75.36	355.61	5.92	-69.44
CC1(C)OC2(C[NH2+]CC3=CC=CC=C3OC3CCCC3)CC1(C(=O)[O-])C2	REAL300018526712	0	55	0.0	-61.05	413.28	9.78	-51.27
CC1(C)OC2(C[NH2+]CC3=CN4C=C(Cl)C=CC4=N3)CC1(C(=O)[O-])C2	REAL300018526713	0	44	0.0	-67.77	363.26	8.52	-59.25
CC(C)(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)S1	REAL300018526714	0	49	0.0	-67.43	386.41	7.29	-60.14
CC(C)C[NH+]1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CC1	REAL300018526715	0	56	1.0	-122.18	393.93	8.82	-113.36
CC(C)CN1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CC1	REAL300018526715	1	55	0.0	-63.06	394.43	6.88	-56.18
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C(C)S1	REAL300018526716	0	44	0.0	-65.30	349.63	8.04	-57.26
CC1=CC=C(C2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)S2)C=C1	REAL300018526717	0	51	0.0	-67.51	408.81	10.95	-56.56
CC1(C)OC2(C[NH2+]CC3=CC([N+](=O)[O-])=CC=C3OC(F)F)CC1(C(=O)[O-])C2	REAL300018526718	0	47	0.0	-76.28	385.66	7.80	-68.48
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526719	0	45	0.0	-68.46	381.81	7.94	-60.52
C#CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018526720	0	47	0.0	-71.25	376.71	8.28	-62.97
CCOC1=C(OC)C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1OC	REAL300018526721	0	56	0.0	-76.66	433.32	7.56	-69.10
CC1(C)OC2(C[NH2+]C3CCN(CC4=CC=NC=C4)CC3)CC1(C(=O)[O-])C2	REAL300018526722	0	55	0.0	-67.20	407.35	6.20	-61.00
CC(C)(C)[NH+]1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CC1	REAL300018526723	0	56	1.0	-119.42	384.30	8.13	-111.29
CC(C)(C)N1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CC1	REAL300018526723	1	55	0.0	-62.79	384.24	6.06	-56.73
COCCCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526724	0	55	0.0	-69.00	426.10	7.59	-61.41
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CC=C1SC	REAL300018526725	0	49	0.0	-72.66	388.48	7.84	-64.82
CCC(C)OC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CC=C1OC	REAL300018526726	0	58	0.0	-72.15	438.85	9.03	-63.12
C=C(C)COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CC=C1OC	REAL300018526727	0	56	0.0	-73.14	432.48	8.97	-64.17
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1OCCC(C)C	REAL300018526728	0	61	0.0	-72.39	460.73	9.72	-62.67
CC1(C)OC2(C[NH2+]C3CCN(CCN4CCOCC4)CC3)CC1(C(=O)[O-])C2	REAL300018526729	0	62	0.0	-65.77	442.57	3.66	-62.11
CCOCC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CC=C1OC	REAL300018526730	0	55	0.0	-67.08	423.16	7.71	-59.37
CC1(C)OC2(C[NH2+]CC3=CC(C4=CC=CC=C4)=NN3)CC1(C(=O)[O-])C2	REAL300018526731	0	48	0.0	-75.49	378.97	7.43	-68.06
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526732	0	50	0.0	-71.38	397.78	8.46	-62.92
CC1=NN(C)C(OCC(F)(F)F)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526733	0	51	0.0	-69.50	416.98	6.02	-63.48
CCCC(CC1=CC=CC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526734	0	53	0.0	-61.14	393.89	10.20	-50.94
CC1(C)OC2(C[NH2+]CC3=CN(C4=CC=CC=C4)N=N3)CC1(C(=O)[O-])C2	REAL300018526735	0	47	0.0	-72.88	372.47	7.33	-65.55
CC1(C)OC2(CNCC3=CN(C4=CC=CC=C4)N=N3)CC1(C(=O)[O-])C2	REAL300018526735	1	46	-1.0	-50.94	369.26	5.96	-44.98
CC1(C)OC2(C[NH2+]CC3=NC(C4=CC=CC=C4)=CS3)CC1(C(=O)[O-])C2	REAL300018526736	0	47	0.0	-68.05	382.72	8.27	-59.78
CC1(C)OC2(CNCC3=NC(C4=CC=CC=C4)=CS3)CC1(C(=O)[O-])C2	REAL300018526736	1	46	-1.0	-48.78	379.45	6.92	-41.86
CCN1N=C(C)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1C	REAL300018526737	0	50	0.0	-69.07	383.27	7.14	-61.93
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526738	0	53	0.0	-69.32	415.26	10.62	-58.70
C=CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1Cl	REAL300018526739	0	49	0.0	-72.18	399.86	8.86	-63.32
CC1(C)OC2(C[NH2+]CC3=CN=C(C4=CC=CC=C4)S3)CC1(C(=O)[O-])C2	REAL300018526740	0	47	0.0	-69.73	384.59	8.52	-61.21
COCCC(CC1=CC=CC(F)=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526741	0	54	0.0	-65.15	407.41	8.54	-56.61
CC(C)CCC1CCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526742	0	56	0.0	-61.58	398.67	10.12	-51.46
CCCCC1CCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526743	0	53	0.0	-61.82	385.22	9.21	-52.61
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C2OC(C)CC2=C1	REAL300018526744	0	53	0.0	-64.49	406.00	7.37	-57.12
CN1N=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C2=CC=CC=C21	REAL300018526745	0	47	0.0	-68.26	369.51	7.42	-60.84
CC1(C)OC2(C[NH2+]CC3=C4C=CC=CC4=NN3)CC1(C(=O)[O-])C2	REAL300018526746	0	44	0.0	-77.97	346.46	6.12	-71.85
CC1(C)OC2(C[NH2+]CC3=NNC4=CC=CC=C43)CC1(C(=O)[O-])C2	REAL300018526746	1	44	0.0	-68.66	346.65	6.13	-62.53
CN(C)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1F	REAL300018526747	0	49	0.0	-72.59	380.64	7.05	-65.54
CC1(C)OC2(C[NH2+]CC3=NC=CN3CC(F)(F)F)CC1(C(=O)[O-])C2	REAL300018526748	0	44	0.0	-69.60	356.77	6.99	-62.61
CC1(C)OC2(CNCC3=NC=CN3CC(F)(F)F)CC1(C(=O)[O-])C2	REAL300018526748	1	43	-1.0	-47.36	353.56	5.65	-41.71
CC1CCCCC1[NH+]1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CC1	REAL300018526749	0	63	1.0	-124.04	423.82	10.23	-113.81
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526750	0	56	0.0	-62.57	422.41	11.16	-51.41
CC1(C)CC2=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)=CC=C2O1	REAL300018526751	0	52	0.0	-70.32	396.98	8.75	-61.57
CC1(C)OC2(C[NH2+]CC3=COC(C4=CC=CC=C4)=N3)CC1(C(=O)[O-])C2	REAL300018526752	0	47	0.0	-68.79	376.22	5.94	-62.85
CC1(C)OC2(CNCC3=COC(C4=CC=CC=C4)=N3)CC1(C(=O)[O-])C2	REAL300018526752	1	46	-1.0	-48.52	373.02	4.58	-43.94
CC1(C)OC2(C[NH2+]CC3=CSC(C4=CC=CS4)=N3)CC1(C(=O)[O-])C2	REAL300018526753	0	44	0.0	-66.29	376.04	7.32	-58.97
CC1(C)OC2(CNCC3=CSC(C4=CC=CS4)=N3)CC1(C(=O)[O-])C2	REAL300018526753	1	43	-1.0	-47.09	372.83	5.98	-41.11
CC(CC1=CSC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526754	0	44	0.0	-61.53	344.58	7.76	-53.77
CC1(C)OC2(C[NH2+]CC3CCCCCCC3)CC1(C(=O)[O-])C2	REAL300018526755	0	53	0.0	-65.46	364.50	8.65	-56.81
CC1=CC=CC(C2=NNC=C2C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526756	0	51	0.0	-69.64	397.15	8.03	-61.61
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CC(C(F)(F)F)=C1	REAL300018526757	0	48	0.0	-72.11	388.13	7.81	-64.30
CC1(C)OC2(C[NH2+]CC3=CC=C(Br)C=C3Cl)CC1(C(=O)[O-])C2	REAL300018526758	0	41	0.0	-66.59	353.56	8.56	-58.03
CC(CSC(C)(C)C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526759	0	50	0.0	-59.36	375.85	8.26	-51.10
CN(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)N1C	REAL300018526760	0	49	0.0	-71.91	378.20	6.57	-65.34
CC1(C)OC2(C[NH2+]CC3=NC(C4=CC=CC=C4)=CN3)CC1(C(=O)[O-])C2	REAL300018526761	0	48	0.0	-72.31	378.48	7.81	-64.50
CC1(C)OC2(CNCC3=NC(C4=CC=CC=C4)=CN3)CC1(C(=O)[O-])C2	REAL300018526761	1	47	-1.0	-50.08	375.28	6.47	-43.61
CC(C)COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018526762	0	54	0.0	-68.28	412.52	9.22	-59.06
COCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018526763	0	52	0.0	-70.78	404.55	7.00	-63.78
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526764	0	50	0.0	-61.61	390.21	10.23	-51.38
CC1(C)OC2(C[NH2+]CC3CCCC(C)(C)C3)CC1(C(=O)[O-])C2	REAL300018526765	0	53	0.0	-65.54	375.98	8.77	-56.77
CC1(C)OC2(C[NH2+]CC3=CC=C(OC(F)F)C(Cl)=C3)CC1(C(=O)[O-])C2	REAL300018526766	0	45	0.0	-73.40	374.85	7.62	-65.78
CC1=CC(N(C)C)=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526767	0	52	0.0	-64.36	386.90	8.52	-55.84
CC1(C)OC2(C[NH2+]CC3=CC=C4CCCC4=C3)CC1(C(=O)[O-])C2	REAL300018526768	0	48	0.0	-66.14	365.11	9.41	-56.73
CC1=CC=CC=C1CC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526769	0	50	0.0	-61.80	370.42	9.28	-52.52
CC1=CC=CC(CC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526770	0	50	0.0	-60.89	375.77	9.51	-51.38
COC1=CC2=C(C=C1C[NH2+]CC13CC(C(=O)[O-])(C1)C(C)(C)O3)OCO2	REAL300018526771	0	48	0.0	-67.55	373.67	5.52	-62.03
COC1=CC(Cl)=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1OC	REAL300018526772	0	49	0.0	-67.43	390.11	7.17	-60.26
COC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)SC=C1	REAL300018526773	0	42	0.0	-60.08	339.68	5.92	-54.16
CC(C)COC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526774	0	54	0.0	-66.95	412.53	9.22	-57.73
CC1(C)OC2(C[NH2+]CC3=CC=C(F)C4=CC=CC=C34)CC1(C(=O)[O-])C2	REAL300018526775	0	47	0.0	-73.24	366.09	9.67	-63.57
C=CCOC1=C(Cl)C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1OC	REAL300018526776	0	53	0.0	-75.78	433.03	8.86	-66.92
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1CN1C=CC=N1	REAL300018526777	0	55	0.0	-73.87	431.65	8.49	-65.38
CC(C)COC1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526778	0	54	0.0	-61.19	411.11	9.28	-51.91
CC1(C)CC2=CC=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)=C2O1	REAL300018526779	0	52	0.0	-61.88	396.78	8.71	-53.17
CC1(C)OC2(C[NH2+]CC3=C(Cl)C=NC=C3Cl)CC1(C(=O)[O-])C2	REAL300018526780	0	40	0.0	-61.90	343.02	6.54	-55.36
CC1(C)OC2(CNCC3=C(Cl)C=NC=C3Cl)CC1(C(=O)[O-])C2	REAL300018526780	1	39	-1.0	-43.75	340.29	5.14	-38.61
CC1(C)OC2(C[NH2+]CC3=NC4=C(CCCC4)S3)CC1(C(=O)[O-])C2	REAL300018526781	0	47	0.0	-64.96	368.08	7.24	-57.72
CC1(C)OC2(CNCC3=NC4=C(CCCC4)S3)CC1(C(=O)[O-])C2	REAL300018526781	1	46	-1.0	-46.28	365.35	5.83	-40.45
CC1(C)OC2(C[NH2+]CC3=CC=NC=C3Br)CC1(C(=O)[O-])C2	REAL300018526782	0	40	0.0	-67.13	331.25	6.27	-60.86
CC1(C)OC2(CNCC3=CC=NC=C3Br)CC1(C(=O)[O-])C2	REAL300018526782	1	39	-1.0	-45.59	330.00	4.87	-40.72
CC1(C)OC2(C[NH2+]CC3=CC=NC=C3Cl)CC1(C(=O)[O-])C2	REAL300018526783	0	40	0.0	-67.79	327.64	6.17	-61.62
CC(C)(C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2)N1CCOCC1	REAL300018526784	0	53	0.0	-64.15	372.77	4.50	-59.65
CC1(C)OC2(C[NH2+]CC3=CC(F)=CC(Br)=C3)CC1(C(=O)[O-])C2	REAL300018526785	0	41	0.0	-72.58	347.27	8.18	-64.40
CC(CC1=CC=C(F)C=C1Cl)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526786	0	47	0.0	-64.88	375.14	9.29	-55.59
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C(C2=CC=CC=C2)=N1	REAL300018526787	0	51	0.0	-69.70	398.86	8.65	-61.05
CCC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=N1	REAL300018526788	0	45	0.0	-73.88	352.52	6.08	-67.80
CC1(C)OC2(C[NH2+]CC3=CC=CC(N4C=CC=N4)=C3)CC1(C(=O)[O-])C2	REAL300018526789	0	48	0.0	-70.00	377.98	8.69	-61.31
CC1(C)OC2(C[NH2+]CC3=CC=C(C(F)(F)F)C=C3[N+](=O)[O-])CC1(C(=O)[O-])C2	REAL300018526790	0	46	0.0	-75.14	378.12	9.07	-66.07
CC1(C)OC2(C[NH2+]CC3=CC4=CC=NC=C4C=C3)CC1(C(=O)[O-])C2	REAL300018526791	0	46	0.0	-73.92	360.57	7.98	-65.94
CC1=C(Br)SC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526792	0	41	0.0	-68.65	351.06	7.93	-60.72
CC1(C)OC2(C[NH2+]CC3=CC=CC4=NNC=C43)CC1(C(=O)[O-])C2	REAL300018526793	0	44	0.0	-76.57	345.69	6.20	-70.37
CC1(C)OC2(C[NH2+]CC3=CC=CC4=CNN=C43)CC1(C(=O)[O-])C2	REAL300018526794	0	44	0.0	-63.51	345.84	6.18	-57.33
CC1(C)OC2(C[NH2+]CC3=CC4=CC(Br)=CC=C4O3)CC1(C(=O)[O-])C2	REAL300018526795	0	44	0.0	-71.56	368.73	8.64	-62.92
CC1(C)OC2(C[NH2+]CC3=CN=C4CCCN34)CC1(C(=O)[O-])C2	REAL300018526796	0	45	0.0	-70.88	345.57	7.08	-63.80
CC1(C)OC2(C[NH2+]C3CCN(S(C)(=O)=O)CC3)CC1(C(=O)[O-])C2	REAL300018526797	0	49	0.0	-74.64	374.39	3.39	-71.25
COC1=CC(F)=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526798	0	45	0.0	-70.81	355.48	6.87	-63.94
CC(CC1=CN=CC=N1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526799	0	45	0.0	-60.21	342.09	5.85	-54.36
CC(C)(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=N1	REAL300018526800	0	51	0.0	-73.33	391.19	7.45	-65.88
COC1=CC=CC=C1N1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CC1	REAL300018526801	0	57	0.0	-67.07	417.04	7.46	-59.61
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C(Cl)=C1	REAL300018526802	0	44	0.0	-62.43	353.68	8.61	-53.82
COC1=CC=C(OC(F)F)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526803	0	49	0.0	-67.24	386.93	6.42	-60.82
CC1(C)OC2(C[NH2+]CC3=C(Cl)C=CC=C3OC(F)F)CC1(C(=O)[O-])C2	REAL300018526804	0	45	0.0	-61.57	371.53	7.54	-54.03
CC1(C)OC2(CNCC3=C(Cl)C=CC=C3OC(F)F)CC1(C(=O)[O-])C2	REAL300018526804	1	44	-1.0	-47.99	371.40	6.35	-41.64
CC1(C)OC2(C[NH2+]CC3=CC=C([N+](=O)[O-])C(Cl)=C3)CC1(C(=O)[O-])C2	REAL300018526805	0	43	0.0	-85.27	360.24	8.54	-76.73
CC1(C)OC2(C[NH2+]CCC3=CC=CC(Cl)=C3)CC1(C(=O)[O-])C2	REAL300018526806	0	44	0.0	-69.10	357.81	8.78	-60.32
CC1(C)OC2(C[NH2+]C3CCCC3C3=CC=CC=C3)CC1(C(=O)[O-])C2	REAL300018526807	0	51	0.0	-63.12	379.23	9.82	-53.30
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CC=C1OC1=CC=CN=C1	REAL300018526808	0	54	0.0	-71.43	424.87	9.37	-62.06
CC1=CC=C(C2=NC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)S2)C=C1	REAL300018526809	0	50	0.0	-69.75	405.99	9.20	-60.55
CC1(C)OC2(C[NH2+]CC3=CC(Cl)=CC4=CC=CN=C43)CC1(C(=O)[O-])C2	REAL300018526810	0	46	0.0	-62.71	376.04	8.54	-54.17
CC1(C)OC2(C[NH2+]CC3=C(Cl)C=CC4=CC=CN=C43)CC1(C(=O)[O-])C2	REAL300018526811	0	46	0.0	-57.29	373.33	8.43	-48.86
CC1(C)OC2(C[NH2+]CC3=CC=C(F)C4=CC=CN=C34)CC1(C(=O)[O-])C2	REAL300018526812	0	46	0.0	-65.96	364.98	8.08	-57.88
CC1(C)OC2(C[NH2+]CC3=CC(F)=CC4=CC=CN=C43)CC1(C(=O)[O-])C2	REAL300018526813	0	46	0.0	-63.83	365.74	8.10	-55.73
CC1(C)OC2(C[NH2+]CC3=CC=C(Cl)C4=CC=CN=C34)CC1(C(=O)[O-])C2	REAL300018526814	0	46	0.0	-65.21	373.82	8.46	-56.75
CS(=O)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018526815	0	46	0.0	-78.98	371.78	6.09	-72.89
CC1(C)OC2(C[NH2+]CC3=CC=C([N+](=O)[O-])C=C3Cl)CC1(C(=O)[O-])C2	REAL300018526816	0	43	0.0	-77.05	360.48	8.61	-68.44
CC(C)CCN1C=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526817	0	54	0.0	-65.80	406.59	9.89	-55.91
CC1(C)OC2(C[NH2+]CC3=CC=C(C4=C(F)C=CC=C4F)O3)CC1(C(=O)[O-])C2	REAL300018526818	0	48	0.0	-69.80	394.30	9.55	-60.25
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)O1	REAL300018526819	0	51	0.0	-70.11	406.72	10.14	-59.97
CCC1=CC=C(C2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)O2)C=C1	REAL300018526820	0	54	0.0	-68.40	422.70	10.83	-57.57
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C(OC(F)F)=C1	REAL300018526821	0	49	0.0	-70.32	386.93	6.43	-63.89
CC(C)C1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CCO1	REAL300018526822	0	51	0.0	-63.77	361.11	6.88	-56.89
CCN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C(C2=CC=CC=C2)=N1	REAL300018526823	0	54	0.0	-69.41	420.07	9.53	-59.88
CC1(C)OC2(C[NH2+]CC3=CC=C4CCCCC4=C3)CC1(C(=O)[O-])C2	REAL300018526824	0	51	0.0	-65.65	382.26	9.99	-55.66
CC1(C)OC2(C[NH2+]C3CCC(C4CCCCC4)CC3)CC1(C(=O)[O-])C2	REAL300018526825	0	60	0.0	-61.22	409.54	10.71	-50.51
CC(C)CC(C)CC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526826	0	55	0.0	-60.84	390.66	9.02	-51.82
CC1=CC=C(C(C)C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018526827	0	50	0.0	-65.81	376.98	9.46	-56.35
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1C(C)(C)C	REAL300018526828	0	57	0.0	-67.70	420.24	9.48	-58.22
COCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)O1	REAL300018526829	0	45	0.0	-68.26	355.89	5.52	-62.74
CC(C)(C)OC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526830	0	54	0.0	-66.68	399.97	8.64	-58.04
CC(C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2)C1CCCCC1	REAL300018526831	0	53	0.0	-63.94	375.42	8.93	-55.01
CC1(C)OC2(C[NH2+]CC3=CC=C(S(N)(=O)=O)C=C3)CC1(C(=O)[O-])C2	REAL300018526832	0	46	0.0	-79.69	373.79	2.45	-77.24
CC1(C)OC2(C[NH2+]C3CCC4=CC=CC(Cl)=C4C3)CC1(C(=O)[O-])C2	REAL300018526833	0	48	0.0	-66.97	372.64	9.57	-57.40
CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C(C)=C1	REAL300018526834	0	51	0.0	-67.68	385.74	8.35	-59.33
COC1=CC(C)=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526835	0	48	0.0	-61.49	369.11	7.53	-53.96
CC1(C)OC2(C[NH2+]CC3CCC4=CC=CC=C4C3)CC1(C(=O)[O-])C2	REAL300018526836	0	51	0.0	-70.07	380.52	9.98	-60.09
CC1(C)OC2(C[NH2+]CC3=CC(Cl)=CC(Cl)=C3N)CC1(C(=O)[O-])C2	REAL300018526837	0	43	0.0	-70.24	361.22	6.60	-63.64
CC1(C)OC2(C[NH2+]C3CCC(C4=CC=C(F)C=C4)C3)CC1(C(=O)[O-])C2	REAL300018526838	0	51	0.0	-68.64	386.11	9.91	-58.73
COCC1=CSC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526839	0	45	0.0	-66.18	365.09	6.33	-59.85
CCCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)S1	REAL300018526840	0	47	0.0	-64.38	374.65	8.96	-55.42
CC(C)N1C=CN=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526841	0	47	0.0	-67.16	360.42	7.31	-59.85
CC(C)N1C=CN=C1CNCC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526841	1	46	-1.0	-46.88	357.22	5.97	-40.91
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=CC=C1[N+](=O)[O-]	REAL300018526842	0	46	0.0	-79.58	357.19	8.62	-70.96
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CC=C1Br	REAL300018526843	0	44	0.0	-70.30	359.05	8.68	-61.62
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CC=C1Cl	REAL300018526844	0	45	0.0	-73.58	365.10	7.35	-66.23
COC1=CC=CC(C)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526845	0	48	0.0	-61.01	364.74	7.38	-53.63
CC1(C)OC2(C[NH2+]CC3=C4OC=CC4=CC=C3)CC1(C(=O)[O-])C2	REAL300018526846	0	44	0.0	-65.77	346.90	7.82	-57.95
CC1(C)OC2(C[NH2+]CC3=NN(C4=CC=CC=C4)C=C3)CC1(C(=O)[O-])C2	REAL300018526847	0	48	0.0	-67.65	378.46	8.62	-59.03
CC1(C)OC2(CNCC3=NN(C4=CC=CC=C4)C=C3)CC1(C(=O)[O-])C2	REAL300018526847	1	47	-1.0	-49.58	375.25	7.26	-42.32
CC1(C)OC2(C[NH2+]CC3=CN=C(C(F)(F)F)S3)CC1(C(=O)[O-])C2	REAL300018526848	0	40	0.0	-75.83	345.63	5.91	-69.92
CCC1=NN(C)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526849	0	47	0.0	-70.03	363.52	6.63	-63.40
CC1(C)OC2(C[NH2+]CC3=NN4CCCCC4=C3)CC1(C(=O)[O-])C2	REAL300018526850	0	48	0.0	-64.38	364.16	6.83	-57.55
CC1(C)OC2(CNCC3=NN4CCCCC4=C3)CC1(C(=O)[O-])C2	REAL300018526850	1	47	-1.0	-48.39	360.95	5.48	-42.91
CCC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526851	0	47	0.0	-65.69	362.46	8.93	-56.76
COC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)S1	REAL300018526852	0	41	0.0	-70.24	337.08	3.10	-67.14
CC1(C)OC2(C[NH2+]C3CC4=CC=C(Cl)C=C4C3)CC1(C(=O)[O-])C2	REAL300018526853	0	45	0.0	-70.98	359.46	9.11	-61.87
CC1(C)OC2(C[NH2+]CC3=CC4=C(C=N3)OCCO4)CC1(C(=O)[O-])C2	REAL300018526854	0	46	0.0	-67.95	359.00	4.86	-63.09
CC1(C)OC2(C[NH2+]CC3=CN=C4C=CC(Cl)=CN34)CC1(C(=O)[O-])C2	REAL300018526855	0	44	0.0	-72.86	363.13	8.44	-64.42
CC1=CC=CN2C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)=CN=C12	REAL300018526856	0	47	0.0	-73.79	367.85	8.53	-65.26
CN1C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CN=C1Cl	REAL300018526857	0	41	0.0	-74.93	335.90	6.36	-68.57
CN1C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CN=C1Br	REAL300018526858	0	41	0.0	-74.82	340.20	6.39	-68.43
CC1(C)OC2(C[NH2+]CC3=CN(C4=CC=C(F)C=C4)N=N3)CC1(C(=O)[O-])C2	REAL300018526859	0	47	0.0	-74.68	378.88	7.40	-67.28
CC1(C)OC2(CNCC3=CN(C4=CC=C(F)C=C4)N=N3)CC1(C(=O)[O-])C2	REAL300018526859	1	46	-1.0	-51.36	376.14	5.98	-45.38
CC1(C)OC2(C[NH2+]CC3=CC(C(F)(F)F)=NN3)CC1(C(=O)[O-])C2	REAL300018526860	0	41	0.0	-78.67	340.63	4.84	-73.83
CC1(C)OC2(C[NH2+]CC3=CC4=C(F)C=CC=C4N3)CC1(C(=O)[O-])C2	REAL300018526861	0	45	0.0	-73.90	357.96	7.51	-66.39
CC1(C)OC2(C[NH2+]CC3=CC4=CC=C(F)C=C4N3)CC1(C(=O)[O-])C2	REAL300018526862	0	45	0.0	-74.33	357.86	7.51	-66.82
CCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=N1	REAL300018526863	0	47	0.0	-67.56	368.59	5.09	-62.47
CC1=C(Cl)C=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526864	0	44	0.0	-68.72	349.04	8.49	-60.23
CC1(C)OC2(C[NH2+]CC3=CC4=CC=NC=C4S3)CC1(C(=O)[O-])C2	REAL300018526865	0	43	0.0	-72.45	351.69	7.25	-65.20
CC1=CC=CC2=NC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)N21	REAL300018526866	0	47	0.0	-72.00	356.92	8.32	-63.68
CC(CCC1=NNC2=CC=CC=C21)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526867	0	53	0.0	-68.78	403.62	8.23	-60.55
C=CCCCCCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526868	0	53	0.0	-61.17	393.92	9.49	-51.68
CC1=CC(Cl)=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526869	0	44	0.0	-68.99	357.71	8.66	-60.33
COCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018526870	0	48	0.0	-68.26	374.63	7.23	-61.03
COCC(CC(C)(C)C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526871	0	53	0.0	-59.82	378.21	6.52	-53.30
CC1(C)OC2(C[NH2+]CC3=CC4=CC=CC(F)=C4N=C3)CC1(C(=O)[O-])C2	REAL300018526872	0	46	0.0	-79.87	366.98	7.94	-71.93
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CC2=CC=CN=C12	REAL300018526873	0	49	0.0	-74.02	380.80	8.69	-65.33
CC(C)C1CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C1	REAL300018526874	0	53	0.0	-61.80	374.35	8.59	-53.21
CCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1C	REAL300018526875	0	54	0.0	-68.48	412.49	9.27	-59.21
COC1=C(C)C=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1C	REAL300018526876	0	50	0.0	-65.42	382.02	6.30	-59.12
COC1=CC2=CC=CC=C2C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526877	0	51	0.0	-65.28	393.38	9.14	-56.14
CC1(C)OC2(C[NH2+]C3CCCCC34CCCC4)CC1(C(=O)[O-])C2	REAL300018526878	0	54	0.0	-60.27	372.27	9.33	-50.94
CC1(C)OC2(C[NH2+]CC3=CC=C(S(C)(=O)=O)S3)CC1(C(=O)[O-])C2	REAL300018526879	0	44	0.0	-77.74	372.64	4.18	-73.56
CC1(C)OC2(C[NH2+]CC3=C4N=CC(Br)=CN4N=C3)CC1(C(=O)[O-])C2	REAL300018526880	0	43	0.0	-66.19	363.47	7.03	-59.16
CC(C)(C)C1=CC=C(C2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)O2)C=C1	REAL300018526881	0	60	0.0	-68.22	455.92	11.70	-56.52
CC1(C)OC2(C[NH2+]CC3=CC=CC(F)=C3N)CC1(C(=O)[O-])C2	REAL300018526882	0	43	0.0	-69.03	335.62	5.61	-63.42
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CCN1CC1=CC=CC=C1	REAL300018526883	0	59	0.0	-63.24	418.50	8.10	-55.14
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CC[N@@H+]1CC1=CC=CC=C1	REAL300018526883	1	60	1.0	-126.73	432.39	10.88	-115.85
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CC[N@H+]1CC1=CC=CC=C1	REAL300018526883	1	60	1.0	-128.49	421.24	10.27	-118.22
CCC(C)CN(C)C1=CC=C(F)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526884	0	61	0.0	-63.60	454.18	10.34	-53.26
CCCCCN(C)C1=CC=C(F)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526885	0	61	0.0	-63.58	460.23	10.64	-52.94
CC1(C)OC2(C[NH2+]CC3=CC=C(C(F)F)C=C3)CC1(C(=O)[O-])C2	REAL300018526886	0	44	0.0	-70.72	351.74	8.37	-62.35
CC1(C)OC2(C[NH2+]CC3=CC4=CC(Cl)=CN=C4O3)CC1(C(=O)[O-])C2	REAL300018526887	0	43	0.0	-74.82	358.98	5.47	-69.35
CC1(C)OC2(C[NH2+]CC3=CC=CC4=C3CCC4)CC1(C(=O)[O-])C2	REAL300018526888	0	48	0.0	-65.47	363.77	9.32	-56.15
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C([N+](=O)[O-])=N1	REAL300018526889	0	43	0.0	-78.31	347.74	6.88	-71.43
CN1C=C(CNCC23CC(C(=O)[O-])(C2)C(C)(C)O3)C([N+](=O)[O-])=N1	REAL300018526889	1	42	-1.0	-56.75	346.21	5.50	-51.25
CC1(C)OC2(C[NH2+]CC3=NC(Cl)=CS3)CC1(C(=O)[O-])C2	REAL300018526890	0	37	0.0	-69.42	321.33	5.06	-64.36
CC1(C)OC2(CNCC3=NC(Cl)=CS3)CC1(C(=O)[O-])C2	REAL300018526890	1	36	-1.0	-46.95	318.12	3.71	-43.24
COC1=NSC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526891	0	41	0.0	-72.79	336.88	3.42	-69.37
CC1(C)OC2(C[NH2+]CC3=CN=C4C=CC(Br)=CN34)CC1(C(=O)[O-])C2	REAL300018526892	0	44	0.0	-72.87	367.69	8.55	-64.32
CC1(C)OC2(C[NH2+]CC3=NC=CC4=CC=CC=C43)CC1(C(=O)[O-])C2	REAL300018526893	0	46	0.0	-66.79	357.30	7.78	-59.01
COC1=CC=CC(Cl)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526894	0	45	0.0	-57.82	361.80	7.27	-50.55
COC1=CC=CC(Cl)=C1CNCC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526894	1	44	-1.0	-47.15	361.65	6.08	-41.07
CC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)N1C1=CC=CC=C1	REAL300018526895	0	51	0.0	-65.98	398.60	9.77	-56.21
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018526896	0	59	0.0	-69.92	454.40	12.27	-57.65
CCCN1N=C(C)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1C	REAL300018526897	0	53	0.0	-69.02	404.77	7.89	-61.13
CCN(CC)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1F	REAL300018526898	0	55	0.0	-71.57	418.84	8.55	-63.02
CCOC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C12CCCC2	REAL300018526899	0	55	0.0	-60.53	400.10	8.58	-51.95
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C(SC)C=C1OC	REAL300018526900	0	53	0.0	-66.16	413.92	7.64	-58.52
CN(C)C1=CC=C(N2CCC([NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)CC2)C=C1	REAL300018526901	0	61	0.0	-67.11	439.68	8.24	-58.87
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526902	0	52	0.0	-67.86	395.34	10.04	-57.82
CC1(C)OC2(C[NH2+]C3CCCC34CCCC4)CC1(C(=O)[O-])C2	REAL300018526903	0	51	0.0	-60.29	358.53	8.98	-51.31
CCCC(C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2)C1=CC=CC=C1	REAL300018526904	0	53	0.0	-66.89	396.61	10.22	-56.67
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CC(C2=CC=CC=C2)C1	REAL300018526905	0	57	0.0	-65.41	416.52	10.95	-54.46
CC1(C)OC2(C[NH2+]CC3=CN=C(C4CC4)O3)CC1(C(=O)[O-])C2	REAL300018526906	0	44	0.0	-69.98	348.28	4.80	-65.18
CC1(C)OC2(CNCC3=CN=C(C4CC4)O3)CC1(C(=O)[O-])C2	REAL300018526906	1	43	-1.0	-47.15	345.08	3.45	-43.70
CC(C)OC1=CC=C(F)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526907	0	51	0.0	-63.62	393.88	8.48	-55.14
CC1(C)OC2(C[NH2+]CC3=NC4=CC=C(F)C=C4S3)CC1(C(=O)[O-])C2	REAL300018526908	0	43	0.0	-69.39	357.65	7.02	-62.37
CC1(C)OC2(C[NH2+]CC3=CC(F)=CC=C3OC(F)F)CC1(C(=O)[O-])C2	REAL300018526909	0	45	0.0	-69.23	363.87	7.20	-62.03
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CC2=CC=CC=C21	REAL300018526910	0	51	0.0	-71.24	394.04	9.10	-62.14
CCOC1=CN=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526911	0	47	0.0	-71.15	365.85	5.90	-65.25
CCOC1=CC(F)=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526912	0	48	0.0	-70.53	377.34	7.79	-62.74
COC1=CC=C(C(C)C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018526913	0	51	0.0	-68.75	385.06	8.07	-60.68
CN1N=C(C2CC2)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526914	0	48	0.0	-73.51	371.89	7.15	-66.36
CC1(C)OC2(C[NH2+]C3CC[N@@H+]4CCCC4C3)CC1(C(=O)[O-])C2	REAL300018526915	0	51	1.0	-121.74	362.17	7.95	-113.79
CC1(C)OC2(C[NH2+]C3CC[N@H+]4CCCC4C3)CC1(C(=O)[O-])C2	REAL300018526915	1	51	1.0	-121.61	355.84	8.01	-113.60
CC1(C)OC2(C[NH2+]C3CCC4(CCCCC4)CC3)CC1(C(=O)[O-])C2	REAL300018526916	0	57	0.0	-63.81	388.96	9.44	-54.37
CC([NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2)C(C)C1=CC=CC=C1	REAL300018526917	0	50	0.0	-62.62	370.10	9.16	-53.46
CC1(C)OC2(C[NH2+]C3CC4=C(C3)C3=CC=CC=C3N4)CC1(C(=O)[O-])C2	REAL300018526918	0	49	0.0	-73.08	376.80	8.76	-64.32
CC1CN(CC2=CC=CC=C2)CC1[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526919	0	56	0.0	-65.30	416.95	7.72	-57.58
COC1=CC=CC2=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)C=CC=C12	REAL300018526920	0	51	0.0	-70.21	388.92	8.99	-61.22
CC1(C)OC2(C[NH2+]CC3=CC=NN3CC3CC3)CC1(C(=O)[O-])C2	REAL300018526921	0	48	0.0	-69.92	369.09	7.55	-62.37
CC(CCC1=CC=CN=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526922	0	49	0.0	-67.98	371.36	7.83	-60.15
CC(C)C1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526923	0	50	0.0	-65.60	379.79	9.42	-56.18
CC1(C)OC2(C[NH2+]CC3=CC=C(S(N)(=O)=O)O3)CC1(C(=O)[O-])C2	REAL300018526924	0	43	0.0	-79.11	356.92	0.64	-78.47
CC1(C)OC2(CNCC3=CC=C(S(N)(=O)=O)O3)CC1(C(=O)[O-])C2	REAL300018526924	1	42	-1.0	-52.85	353.71	-0.72	-53.57
CC1(C)OC2(C[NH2+]C3CC=C(C4=CC=C(F)C=C4)CC3)CC1(C(=O)[O-])C2	REAL300018526925	0	52	0.0	-69.83	400.10	10.63	-59.20
CC1(C)OC2(C[NH2+]C3CCC4(CCOCC4)CC3)CC1(C(=O)[O-])C2	REAL300018526926	0	55	0.0	-65.61	378.55	6.99	-58.62
COC1=CN=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1C	REAL300018526927	0	47	0.0	-70.24	358.10	5.66	-64.58
CC1(C)OC2(C[NH2+]CC3=CC=CC(Cl)=C3N)CC1(C(=O)[O-])C2	REAL300018526928	0	43	0.0	-67.91	344.54	6.09	-61.82
CC1(C)OC2(C[NH2+]CCC3=CC=C(F)C=C3Cl)CC1(C(=O)[O-])C2	REAL300018526929	0	44	0.0	-68.81	360.10	8.71	-60.10
CC1(C)OC2(C[NH2+]CC3=CC4=CN=CC=C4O3)CC1(C(=O)[O-])C2	REAL300018526930	0	43	0.0	-73.48	342.17	6.29	-67.19
CC1(C)OC2(C[NH2+]CC3=CC=C(C(F)(F)F)S3)CC1(C(=O)[O-])C2	REAL300018526931	0	41	0.0	-71.79	350.44	7.80	-63.99
CC1=C2C=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)NC2=CC=C1	REAL300018526932	0	48	0.0	-71.47	372.40	8.08	-63.39
CCOC1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CC1	REAL300018526933	0	51	0.0	-64.36	372.77	6.84	-57.52
CC1(C)OC2(C[NH2+]CC3=CSC(C(F)(F)F)=C3)CC1(C(=O)[O-])C2	REAL300018526934	0	41	0.0	-72.70	350.19	7.64	-65.06
CCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C(C)=C1	REAL300018526935	0	54	0.0	-67.57	407.19	9.14	-58.43
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1OC1CC1	REAL300018526936	0	53	0.0	-74.05	409.35	8.37	-65.68
CC1(C)OC2(C[NH2+]C3CCC4(CCCC4)CC3)CC1(C(=O)[O-])C2	REAL300018526937	0	54	0.0	-62.50	376.38	9.03	-53.47
CC1(C)OC2(C[NH2+]CC3=CC=C(C(F)F)N=C3)CC1(C(=O)[O-])C2	REAL300018526938	0	43	0.0	-75.60	347.57	6.61	-68.99
CC1(C)OC2(C[NH2+]C3CCC4=CC=CC=C4CC3)CC1(C(=O)[O-])C2	REAL300018526939	0	51	0.0	-65.74	370.89	9.45	-56.29
CC1(C)OC2(C[NH2+]CC3=NC=C(Br)S3)CC1(C(=O)[O-])C2	REAL300018526940	0	37	0.0	-68.10	326.05	5.37	-62.73
CC1(C)OC2(CNCC3=NC=C(Br)S3)CC1(C(=O)[O-])C2	REAL300018526940	1	36	-1.0	-45.05	322.84	4.02	-41.03
CCC1(C)CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CC1	REAL300018526941	0	53	0.0	-62.89	368.21	8.30	-54.59
CC1(C)OC2(C[NH2+]C3CCCC4=CC=CC=C4C3)CC1(C(=O)[O-])C2	REAL300018526942	0	51	0.0	-65.82	372.42	9.52	-56.30
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C(C(F)F)=N1	REAL300018526943	0	44	0.0	-65.44	351.68	6.17	-59.27
CC([NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2)C1CCCCCC1	REAL300018526944	0	53	0.0	-61.11	364.08	8.71	-52.40
CC([NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018526945	0	53	0.0	-63.13	405.01	9.85	-53.28
CCC1(CC)CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CC1	REAL300018526946	0	56	0.0	-63.11	382.68	8.81	-54.30
CC1(C)OC2(C[NH2+]CC3=CC=CC4=C3CCOC4)CC1(C(=O)[O-])C2	REAL300018526947	0	49	0.0	-68.24	366.35	7.46	-60.78
CC1(C)OC2(C[NH2+]CC3CC3C3=CC=C(F)C=C3)CC1(C(=O)[O-])C2	REAL300018526948	0	48	0.0	-67.56	369.76	9.42	-58.14
CC(CC1=COC2=CC=CC=C12)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526949	0	50	0.0	-62.95	380.90	9.18	-53.77
CC1(C)OC2(C[NH2+]CC3=CC=CC(S(N)(=O)=O)=C3)CC1(C(=O)[O-])C2	REAL300018526950	0	46	0.0	-78.25	373.80	2.44	-75.81
CCCN1N=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526951	0	47	0.0	-70.92	358.77	6.78	-64.14
CC1=CC=C2C=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)NC2=C1	REAL300018526952	0	48	0.0	-71.20	372.82	8.10	-63.10
CC1(C)OC2(C[NH2+]CC3=C4CCCN4N=C3)CC1(C(=O)[O-])C2	REAL300018526953	0	45	0.0	-69.34	346.09	6.11	-63.23
CC1(C)OC2(C[NH2+]CC3=NN4CCCC4=C3)CC1(C(=O)[O-])C2	REAL300018526954	0	45	0.0	-65.48	346.10	6.01	-59.47
CC1(C)OC2(CNCC3=NN4CCCC4=C3)CC1(C(=O)[O-])C2	REAL300018526954	1	44	-1.0	-49.82	342.89	4.66	-45.16
CC1(C)OC2(C[NH2+]CC3=NC=C(C(F)(F)F)S3)CC1(C(=O)[O-])C2	REAL300018526955	0	40	0.0	-70.88	344.92	5.81	-65.07
CC1(C)OC2(CNCC3=NC=C(C(F)(F)F)S3)CC1(C(=O)[O-])C2	REAL300018526955	1	39	-1.0	-45.30	341.99	4.46	-40.84
CC1(C)OC2(C[NH2+]CC3=CC=CC(F)=C3OC(F)F)CC1(C(=O)[O-])C2	REAL300018526956	0	45	0.0	-68.70	363.76	7.23	-61.47
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526957	0	49	0.0	-77.42	378.81	9.15	-68.27
CC1(C)OC2(C[NH2+]C3CCCCC(C4=CC=CC=C4)C3)CC1(C(=O)[O-])C2	REAL300018526958	0	57	0.0	-64.85	408.11	10.75	-54.10
CC1(C)OC2(C[NH2+]CC3=CC4=CC=CN=C4O3)CC1(C(=O)[O-])C2	REAL300018526959	0	43	0.0	-74.06	342.21	4.98	-69.08
CC1=CC(C)=CC(C2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)C=C2)=C1	REAL300018526960	0	57	0.0	-69.25	436.59	12.24	-57.01
CC1(C)OC2(C[NH2+]C3CCCC3C3=CC=C(Cl)C=C3)CC1(C(=O)[O-])C2	REAL300018526961	0	51	0.0	-66.42	395.98	10.34	-56.08
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CC=C1N1C=NC=N1	REAL300018526962	0	50	0.0	-77.66	393.85	11.03	-66.63
CCC1CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CC1	REAL300018526963	0	53	0.0	-61.38	368.14	8.51	-52.87
CC1(C)OC2(C[NH2+]C3CCCC(C)(C)CC3)CC1(C(=O)[O-])C2	REAL300018526964	0	53	0.0	-62.21	366.69	8.30	-53.91
CC(C)(C)C1CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)CC1	REAL300018526965	0	59	0.0	-61.86	400.29	9.43	-52.43
CC1(C)OC2(C[NH2+]CC3=CC4=CC(F)=CC=C4O3)CC1(C(=O)[O-])C2	REAL300018526966	0	44	0.0	-72.39	353.86	8.09	-64.30
CC1(C)OC2(C[NH2+]CC3=CC=C(OCC(F)F)C=C3)CC1(C(=O)[O-])C2	REAL300018526967	0	48	0.0	-73.46	383.94	8.04	-65.42
CC1(C)OC2(C[NH2+]CC3=CC4=C(C=C3OC(F)F)OCO4)CC1(C(=O)[O-])C2	REAL300018526968	0	48	0.0	-73.11	383.49	5.80	-67.31
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C(Br)=C1	REAL300018526969	0	45	0.0	-65.04	365.33	7.34	-57.70
COCC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C1	REAL300018526970	0	48	0.0	-67.42	374.63	7.22	-60.20
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526971	0	51	0.0	-73.93	415.53	9.77	-64.16
CN(C)CC1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CS1	REAL300018526972	0	48	0.0	-64.53	380.78	3.99	-60.54
CN(C)CC1=NC(CNCC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CS1	REAL300018526972	1	47	-1.0	-45.46	378.71	2.86	-42.60
CC1(C)OC2(C[NH2+]CC3=CC=C(SC4=CC=CC=C4)C=C3)CC1(C(=O)[O-])C2	REAL300018526973	0	52	0.0	-72.52	420.16	11.60	-60.92
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=C(OC(F)F)C=C1C	REAL300018526974	0	51	0.0	-66.34	396.54	8.36	-57.98
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526975	0	58	0.0	-65.18	419.96	8.36	-56.82
CC1=CC=C(CC[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018526976	0	47	0.0	-66.72	362.48	8.95	-57.77
COC1=CC(C)=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1OC	REAL300018526977	0	52	0.0	-71.01	393.09	7.31	-63.70
CC1(C)OC2(C[NH2+]CC3=CC=CC=C3C3CC3)CC1(C(=O)[O-])C2	REAL300018526978	0	48	0.0	-64.61	362.62	9.49	-55.12
CC1(C)OC2(C[NH2+]CC3=CC(Cl)=CC(Cl)=C3[N+](=O)[O-])CC1(C(=O)[O-])C2	REAL300018526979	0	43	0.0	-69.61	378.55	9.41	-60.20
CC1=C(Br)C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)S1	REAL300018526980	0	41	0.0	-66.95	352.15	8.00	-58.95
CC1(C)OC2(C[NH2+]CCC3=CC=C(F)C=C3F)CC1(C(=O)[O-])C2	REAL300018526981	0	44	0.0	-69.60	353.05	8.38	-61.22
CC1=CC(CC[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)=CC(C)=C1	REAL300018526982	0	50	0.0	-66.76	383.89	9.60	-57.16
CC1(C)OC2(C[NH2+]CC3=CNN=C3C3=CC=CC(Cl)=C3)CC1(C(=O)[O-])C2	REAL300018526983	0	48	0.0	-73.92	392.32	7.88	-66.04
CC1(C)OC2(C[NH2+]C3CCCCC3C3=CC=CC=C3Cl)CC1(C(=O)[O-])C2	REAL300018526984	0	54	0.0	-59.98	408.37	10.79	-49.19
COC1=CC=C(CC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C(C)=C1OC	REAL300018526985	0	58	0.0	-67.38	430.67	8.60	-58.78
COC1=CC=C(N2C=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)C=N2)C=C1	REAL300018526986	0	52	0.0	-74.66	407.88	8.01	-66.65
CC(CCC1=CSC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526987	0	47	0.0	-64.61	366.51	8.56	-56.05
COCCC1=CC=C(OCC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C(C)(C)O3)C=C1	REAL300018526988	0	58	0.0	-66.19	441.30	8.24	-57.95
CCC(CC1=CC=C(Br)C=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526989	0	50	0.0	-65.59	393.73	10.02	-55.57
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526990	0	51	0.0	-74.40	410.91	9.94	-64.46
CC1(C)OC2(C[NH2+]CC3=C(F)C=NC=C3Br)CC1(C(=O)[O-])C2	REAL300018526991	0	40	0.0	-62.63	338.27	6.25	-56.38
CC1(C)OC2(CNCC3=C(F)C=NC=C3Br)CC1(C(=O)[O-])C2	REAL300018526991	1	39	-1.0	-44.16	335.07	4.91	-39.25
CC1(C)OC2(C[NH2+]C3CCCC(C4=CC=C(Cl)C=C4)C3)CC1(C(=O)[O-])C2	REAL300018526992	0	54	0.0	-67.00	412.44	10.85	-56.15
CC1(C)OC2(C[NH2+]C3CCCC3C3=CC=C(C(F)(F)F)C=C3)CC1(C(=O)[O-])C2	REAL300018526993	0	54	0.0	-66.69	412.32	11.20	-55.49
CC1(C)OC2(C[NH2+]CC3=CNN=C3C3=CSC=C3)CC1(C(=O)[O-])C2	REAL300018526994	0	45	0.0	-69.67	366.44	6.35	-63.32
CC1(C)OC2(C[NH2+]CC3=CC(C4=CC=CC=N4)=NN3)CC1(C(=O)[O-])C2	REAL300018526995	0	47	0.0	-74.97	375.75	5.74	-69.23
CC(CC1=CN(C)N=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526996	0	47	0.0	-65.05	357.68	6.55	-58.50
CN1N=CC2=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C)(C)O4)=CN=C21	REAL300018526997	0	46	0.0	-78.67	363.87	6.63	-72.04
CC(CCC1=CC=C(F)C=C1F)[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526998	0	50	0.0	-67.36	388.39	9.72	-57.64
CC(C)SC1=CC=CC(Cl)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018526999	0	51	0.0	-56.25	408.65	10.18	-46.07
C[N@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018527000	0	62	1.0	-123.31	435.63	11.29	-112.02
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018527000	1	62	1.0	-123.37	439.73	11.46	-111.91
CN(CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC12CC(C(=O)[O-])(C1)C(C)(C)O2	REAL300018527000	1	61	0.0	-64.91	440.93	9.78	-55.13
COC1=CC=C([C@@H]2C[N@H+](CC3=CC(Cl)=CC4=C3OCC4)C[C@H]2C(=O)[O-])C=C1	REAL300018534634	0	49	0.0	-50.64	393.21	11.31	-39.33
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC(Cl)=CC4=C3OCC4)C[C@H]2C(=O)[O-])C=C1	REAL300018534634	1	49	0.0	-50.83	401.66	11.25	-39.58
COC1=CC=C([C@@H]2C[N@H+](CC(C)CC3=CC=CC=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534635	0	53	0.0	-53.20	404.31	12.91	-40.29
COC1=CC=C([C@@H]2C[N@@H+](CC(C)CC3=CC=CC=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534635	1	53	0.0	-54.86	404.80	12.91	-41.95
COC1=CC=C([C@@H]2C[N@H+](CC3=CN(C)N=C3C3CCCCC3)C[C@H]2C(=O)[O-])C=C1	REAL300018534636	0	60	0.0	-58.48	455.55	12.46	-46.02
COC1=CC=C([C@@H]2C[N@@H+](CC3=CN(C)N=C3C3CCCCC3)C[C@H]2C(=O)[O-])C=C1	REAL300018534636	1	60	0.0	-55.04	456.45	12.46	-42.58
COC1=CC=C([C@@H]2C[N@H+](CC3=CN(CC4=CC=CN=C4)N=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534637	0	52	0.0	-61.81	422.63	9.46	-52.35
COC1=CC=C([C@@H]2C[N@@H+](CC3=CN(CC4=CC=CN=C4)N=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534637	1	52	0.0	-69.02	422.49	9.48	-59.54
COC1=CC=C([C@@H]2CN(CC3=CN(CC4=CC=CN=C4)N=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534637	1	51	-1.0	-63.20	418.01	6.84	-56.36
CCC1CCCC(C[N@H+]2C[C@@H](C3=CC=C(OC)C=C3)[C@H](C(=O)[O-])C2)C1	REAL300018534638	0	56	0.0	-50.50	399.63	12.17	-38.33
CCC1CCCC(C[N@@H+]2C[C@@H](C3=CC=C(OC)C=C3)[C@H](C(=O)[O-])C2)C1	REAL300018534638	1	56	0.0	-50.18	400.89	12.19	-37.99
COC1=CC=C([C@@H]2C[N@H+](CC3CCCCC3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534639	0	53	0.0	-50.17	377.52	11.39	-38.78
COC1=CC=C([C@@H]2C[N@@H+](CC3CCCCC3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534639	1	53	0.0	-52.23	386.06	11.66	-40.57
COC1=CC=C([C@@H]2C[N@H+](CC3=NC=C(C(C)C)S3)C[C@H]2C(=O)[O-])C=C1	REAL300018534640	0	49	0.0	-48.22	397.99	10.24	-37.98
COC1=CC=C([C@@H]2C[N@@H+](CC3=NC=C(C(C)C)S3)C[C@H]2C(=O)[O-])C=C1	REAL300018534640	1	49	0.0	-49.55	396.61	10.19	-39.36
COC1=CC=C([C@@H]2C[N@H+](CC=CC3=CC=C(F)C=C3F)C[C@H]2C(=O)[O-])C=C1	REAL300018534641	0	48	0.0	-51.79	392.58	12.34	-39.45
COC1=CC=C([C@@H]2C[N@@H+](CC=CC3=CC=C(F)C=C3F)C[C@H]2C(=O)[O-])C=C1	REAL300018534641	1	48	0.0	-56.77	392.12	12.34	-44.43
COC1=CC=C([C@@H]2C[N@H+](CC3CC4CCC3C4)C[C@H]2C(=O)[O-])C=C1	REAL300018534642	0	51	0.0	-48.50	373.19	11.51	-36.99
COC1=CC=C([C@@H]2C[N@@H+](CC3CC4CCC3C4)C[C@H]2C(=O)[O-])C=C1	REAL300018534642	1	51	0.0	-53.83	368.64	11.20	-42.63
COC1=CC=C([C@@H]2C[N@H+](CC3=C(Br)C=CS3)C[C@H]2C(=O)[O-])C=C1	REAL300018534643	0	41	0.0	-49.40	350.49	10.28	-39.12
COC1=CC=C([C@@H]2C[N@@H+](CC3=C(Br)C=CS3)C[C@H]2C(=O)[O-])C=C1	REAL300018534643	1	41	0.0	-46.37	357.92	10.50	-35.87
COC1=CC=C([C@@H]2C[N@H+](CCC3=CC=C(C(C)C)C=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534644	0	56	0.0	-47.30	430.33	13.61	-33.69
COC1=CC=C([C@@H]2C[N@@H+](CCC3=CC=C(C(C)C)C=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534644	1	56	0.0	-54.92	430.20	13.60	-41.32
COC1=CC=C([C@@H]2C[N@H+](CC3=CN4C=C(C)C=CC4=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534645	0	50	0.0	-55.95	396.58	12.02	-43.93
COC1=CC=C([C@@H]2C[N@@H+](CC3=CN4C=C(C)C=CC4=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534645	1	50	0.0	-59.25	397.54	12.11	-47.14
COC1=CC=C([C@@H]2CN(CC3=NN(C)N=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534646	0	41	-1.0	-57.55	335.34	3.86	-53.69
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=C4OC=CC4=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534647	0	47	0.0	-55.83	375.61	11.18	-44.65
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=C4OC=CC4=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534647	1	47	0.0	-59.20	375.06	11.14	-48.06
COC1=CC=C([C@@H]2C[N@H+](CC3=NC=C(CN(C)C)S3)C[C@H]2C(=O)[O-])C=C1	REAL300018534648	0	51	0.0	-52.52	409.39	7.58	-44.94
COC1=CC=C([C@@H]2C[N@@H+](CC3=NC=C(CN(C)C)S3)C[C@H]2C(=O)[O-])C=C1	REAL300018534648	1	51	0.0	-50.09	409.93	7.63	-42.46
COC1=CC=C([C@@H]2C[N@H+](CC3=NC=C(C[NH+](C)C)S3)C[C@H]2C(=O)[O-])C=C1	REAL300018534648	1	52	1.0	-91.90	411.82	10.06	-81.84
COC1=CC=C([C@@H]2C[N@@H+](CC3=NC=C(C[NH+](C)C)S3)C[C@H]2C(=O)[O-])C=C1	REAL300018534648	1	52	1.0	-90.74	412.22	10.09	-80.65
COCC1=CC(C[N@H+]2C[C@@H](C3=CC=C(OC)C=C3)[C@H](C(=O)[O-])C2)=NO1	REAL300018534649	0	47	0.0	-55.17	378.00	8.04	-47.13
COCC1=CC(C[N@@H+]2C[C@@H](C3=CC=C(OC)C=C3)[C@H](C(=O)[O-])C2)=NO1	REAL300018534649	1	47	0.0	-59.42	380.02	8.12	-51.30
COCC1=CC(CN2C[C@@H](C3=CC=C(OC)C=C3)[C@H](C(=O)[O-])C2)=NO1	REAL300018534649	1	46	-1.0	-56.09	377.25	5.55	-50.54
COC1=CC=C([C@@H]2C[N@H+](CCC3=CC=C(Cl)C=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534650	0	47	0.0	-50.19	386.84	12.20	-37.99
COC1=CC=C([C@@H]2C[N@@H+](CCC3=CC=C(Cl)C=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534650	1	47	0.0	-57.50	386.44	12.17	-45.33
COC1=CC=C([C@@H]2C[N@H+](CC3=C(C)C=NN3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534651	0	47	0.0	-59.26	361.99	8.76	-50.50
COC1=CC=C([C@@H]2C[N@@H+](CC3=C(C)C=NN3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534651	1	47	0.0	-57.37	364.36	8.81	-48.56
COC1=CC=C([C@@H]2C[N@H+](CC3=CN(C(C)C)N=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534652	0	49	0.0	-59.18	385.34	8.75	-50.43
COC1=CC=C([C@@H]2C[N@@H+](CC3=CN(C(C)C)N=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534652	1	49	0.0	-62.08	386.52	8.78	-53.30
COC1=CC=C([C@@H]2CN(CC3=CN(C(C)C)N=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534652	1	48	-1.0	-60.67	382.08	6.15	-54.52
COC1=CC=C([C@@H]2C[N@H+](CC3=NOC(CN(C)C)=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534653	0	51	0.0	-53.55	400.40	7.83	-45.72
COC1=CC=C([C@@H]2C[N@@H+](CC3=NOC(CN(C)C)=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534653	1	51	0.0	-58.38	401.61	7.88	-50.50
COC1=CC=C([C@@H]2C[N@H+](CC3=CN(C4=CC=CC=C4C)N=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534654	0	53	0.0	-58.61	422.36	11.59	-47.02
COC1=CC=C([C@@H]2C[N@@H+](CC3=CN(C4=CC=CC=C4C)N=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534654	1	53	0.0	-64.28	423.24	11.62	-52.66
COC1=CC=C([C@@H]2CN(CC3=CN(C4=CC=CC=C4C)N=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534654	1	52	-1.0	-61.80	413.86	8.84	-52.96
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=CN=C3N(C)C)C[C@H]2C(=O)[O-])C=C1	REAL300018534655	0	51	0.0	-51.58	399.32	10.04	-41.54
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=CN=C3N(C)C)C[C@H]2C(=O)[O-])C=C1	REAL300018534655	1	51	0.0	-49.61	399.63	9.96	-39.65
COC1=CC=C([C@@H]2C[N@H+](CC3=CN=CC=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534656	0	42	0.0	-54.61	338.30	7.12	-47.49
COC1=CC=C([C@@H]2C[N@@H+](CC3=CN=CC=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534656	1	42	0.0	-57.45	338.11	7.33	-50.12
COCCOCC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(OC)C=C3)[C@H](C(=O)[O-])C2)C=C1	REAL300018534657	0	58	0.0	-55.68	455.50	10.73	-44.95
COCCOCC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(OC)C=C3)[C@H](C(=O)[O-])C2)C=C1	REAL300018534657	1	58	0.0	-57.68	457.89	10.76	-46.92
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=C(C4CCCC4)C=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534658	0	57	0.0	-52.20	430.15	14.01	-38.19
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=C(C4CCCC4)C=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534658	1	57	0.0	-53.19	431.42	14.01	-39.18
COC1=CC=C([C@@H]2C[N@H+](CC3=CC(F)=CC=C3OC)C[C@H]2C(=O)[O-])C=C1	REAL300018534659	0	48	0.0	-51.47	381.30	10.35	-41.12
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC(F)=CC=C3OC)C[C@H]2C(=O)[O-])C=C1	REAL300018534659	1	48	0.0	-52.06	383.81	10.33	-41.73
COC1=CC=C([C@@H]2C[N@H+](CC3=CN(CC(F)F)N=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534660	0	47	0.0	-55.64	386.31	9.83	-45.81
COC1=CC=C([C@@H]2C[N@@H+](CC3=CN(CC(F)F)N=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534660	1	47	0.0	-58.93	384.82	9.84	-49.09
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=CC=C3C3=CC=NN3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534661	0	54	0.0	-48.34	410.47	11.38	-36.96
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=CC=C3C3=CC=NN3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534661	1	54	0.0	-47.30	424.30	11.82	-35.48
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=C(C4CCC4)C=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534662	0	54	0.0	-49.98	413.30	13.40	-36.58
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=C(C4CCC4)C=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534662	1	54	0.0	-53.04	413.21	13.40	-39.64
COC1=CC=C([C@@H]2C[N@H+](CC3=CON=C3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534663	0	43	0.0	-58.76	346.41	8.92	-49.84
COC1=CC=C([C@@H]2C[N@@H+](CC3=CON=C3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534663	1	43	0.0	-57.91	345.87	8.95	-48.96
COC1=CC=C([C@@H]2C[N@H+](CC3=C(C)SC=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534664	0	44	0.0	-53.59	356.32	10.58	-43.01
COC1=CC=C([C@@H]2C[N@@H+](CC3=C(C)SC=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534664	1	44	0.0	-53.05	356.80	10.61	-42.44
COC1=CC=C([C@@H]2C[N@H+](CC3=NC=C(C)S3)C[C@H]2C(=O)[O-])C=C1	REAL300018534665	0	43	0.0	-48.56	356.49	8.88	-39.68
COC1=CC=C([C@@H]2C[N@@H+](CC3=NC=C(C)S3)C[C@H]2C(=O)[O-])C=C1	REAL300018534665	1	43	0.0	-50.10	355.05	8.79	-41.31
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=C4CCCC4=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534666	0	50	0.0	-52.72	385.97	10.78	-41.94
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=C4CCCC4=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534666	1	50	0.0	-57.05	388.72	11.05	-46.00
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=NN3C3CCCC3)C[C@H]2C(=O)[O-])C=C1	REAL300018534667	0	54	0.0	-60.87	414.48	11.35	-49.52
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=NN3C3CCCC3)C[C@H]2C(=O)[O-])C=C1	REAL300018534667	1	54	0.0	-59.06	415.51	11.37	-47.69
CCN1N=CC(C[N@H+]2C[C@@H](C3=CC=C(OC)C=C3)[C@H](C(=O)[O-])C2)=N1	REAL300018534668	0	46	0.0	-56.44	366.19	7.90	-48.54
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COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=C(SC)C=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534970	1	48	0.0	-55.89	387.89	11.83	-44.06
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COC1=CC=C([C@@H]2C[N@H+](CC3=CC=CC(C)=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534972	0	47	0.0	-53.03	367.24	11.47	-41.56
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=CC(C)=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534972	1	47	0.0	-52.98	368.78	11.47	-41.51
COC1=CC=C([C@@H]2C[N@H+](CC3=CSC=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534973	0	41	0.0	-50.16	338.57	9.82	-40.34
COC1=CC=C([C@@H]2C[N@@H+](CC3=CSC=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534973	1	41	0.0	-53.93	338.29	9.79	-44.14
COC1=CC=C([C@@H]2C[N@H+](CC3=C(C)C=C(C)C=C3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534974	0	53	0.0	-50.72	395.77	12.52	-38.20
COC1=CC=C([C@@H]2C[N@@H+](CC3=C(C)C=C(C)C=C3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534974	1	53	0.0	-51.12	395.70	12.26	-38.86
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=C(C)S3)C[C@H]2C(=O)[O-])C=C1	REAL300018534975	0	44	0.0	-49.21	360.83	10.80	-38.41
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=C(C)S3)C[C@H]2C(=O)[O-])C=C1	REAL300018534975	1	44	0.0	-54.15	360.67	10.78	-43.37
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=CC=C3Br)C[C@H]2C(=O)[O-])C=C1	REAL300018534976	0	44	0.0	-49.19	365.04	11.50	-37.69
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=CC=C3Br)C[C@H]2C(=O)[O-])C=C1	REAL300018534976	1	44	0.0	-45.60	365.51	11.46	-34.14
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=C(C)C=C3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534977	0	50	0.0	-52.46	383.06	12.11	-40.35
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=C(C)C=C3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534977	1	50	0.0	-52.06	385.54	12.20	-39.86
COC1=CC=C([C@@H]2C[N@H+](CC3=CC(C)=CC=C3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534978	0	50	0.0	-48.68	385.44	12.15	-36.53
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC(C)=CC=C3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534978	1	50	0.0	-51.34	385.61	12.21	-39.13
COC1=CC=C([C@@H]2C[N@H+](CC3=CC4=CC=CN=C4C=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534979	0	49	0.0	-61.95	385.70	11.11	-50.84
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC4=CC=CN=C4C=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534979	1	49	0.0	-62.27	388.74	11.20	-51.07
COC1=CC=C([C@@H]2C[N@H+](CC3CC4C=CC3C4)C[C@H]2C(=O)[O-])C=C1	REAL300018534980	0	49	0.0	-49.18	365.01	11.36	-37.82
COC1=CC=C([C@@H]2C[N@@H+](CC3CC4C=CC3C4)C[C@H]2C(=O)[O-])C=C1	REAL300018534980	1	49	0.0	-53.28	365.56	11.40	-41.88
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=C(C(C)(C)C)C=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534981	0	56	0.0	-49.53	424.58	13.18	-36.35
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=C(C(C)(C)C)C=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534981	1	56	0.0	-53.00	423.51	13.13	-39.87
COC1=CC=C([C@@H]2C[N@H+](CC3=CNN=C3C3=CC=CC=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534982	0	51	0.0	-59.64	405.87	10.76	-48.88
COC1=CC=C([C@@H]2C[N@@H+](CC3=CNN=C3C3=CC=CC=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534982	1	51	0.0	-52.93	405.79	10.79	-42.14
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=C(Cl)O3)C[C@H]2C(=O)[O-])C=C1	REAL300018534983	0	41	0.0	-57.10	345.58	9.64	-47.46
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=C(Cl)O3)C[C@H]2C(=O)[O-])C=C1	REAL300018534983	1	41	0.0	-57.49	347.51	9.70	-47.79
COC1=CC=C([C@@H]2C[N@H+](CC3=CN(C4=CC=CC=C4)N=C3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534984	0	54	0.0	-61.37	428.41	12.69	-48.68
COC1=CC=C([C@@H]2C[N@@H+](CC3=CN(C4=CC=CC=C4)N=C3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534984	1	54	0.0	-57.65	428.24	12.71	-44.94
COC1=CC=C([C@@H]2C[N@H+](CC3=C(C4CC4)C=NN3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534985	0	51	0.0	-55.96	396.08	10.38	-45.58
COC1=CC=C([C@@H]2C[N@@H+](CC3=C(C4CC4)C=NN3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534985	1	51	0.0	-58.24	394.36	10.21	-48.03
COC1=CC=C([C@@H]2C[N@H+](CC3=C(C4CCC4)C=NN3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534986	0	54	0.0	-59.34	408.49	10.72	-48.62
COC1=CC=C([C@@H]2C[N@@H+](CC3=C(C4CCC4)C=NN3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534986	1	54	0.0	-56.70	406.50	10.55	-46.15
COC1=CC=C([C@@H]2C[N@H+](CC3=CN(C4CCC4)N=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534987	0	50	0.0	-58.67	390.41	9.30	-49.37
COC1=CC=C([C@@H]2C[N@@H+](CC3=CN(C4CCC4)N=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534987	1	50	0.0	-63.54	391.62	9.37	-54.17
COC1=CC=C([C@@H]2CN(CC3=CN(C4CCC4)N=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534987	1	49	-1.0	-60.71	387.20	6.74	-53.97
COC1=CC=C([C@@H]2CN(CC3=NN(C(C)(C)C)N=N3)C[C@H]2C(=O)[O-])C=C1	REAL300018534988	0	50	-1.0	-56.00	398.69	5.85	-50.15
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COC1=CC=C([C@@H]2C[N@H+](CC[C@@H]3C[C@H]3C3=CC=CC=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534990	0	54	0.0	-53.31	418.43	13.78	-39.53
COC1=CC=C([C@@H]2C[N@@H+](CC[C@@H]3C[C@H]3C3=CC=CC=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534990	1	54	0.0	-55.64	418.78	13.76	-41.88
COC1=CC=C([C@@H]2C[N@H+](CC=CC3=C(C)C=C(C)C=C3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534991	0	57	0.0	-52.05	439.90	14.07	-37.98
COC1=CC=C([C@@H]2C[N@@H+](CC=CC3=C(C)C=C(C)C=C3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534991	1	57	0.0	-55.77	439.01	14.03	-41.74
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=CC(CC4CCC4)=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534992	0	57	0.0	-52.66	436.94	14.31	-38.35
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=CC(CC4CCC4)=C3)C[C@H]2C(=O)[O-])C=C1	REAL300018534992	1	57	0.0	-52.74	438.56	14.31	-38.43
COC1=CC=C([C@@H]2C[N@H+](CC3=C4CSCCC4=NN3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534993	0	52	0.0	-62.78	404.58	10.22	-52.56
COC1=CC=C([C@@H]2C[N@@H+](CC3=C4CSCCC4=NN3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534993	1	52	0.0	-58.85	409.88	10.39	-48.46
CCOC1=CC(C[N@H+]2C[C@@H](C3=CC=C(OC)C=C3)[C@H](C(=O)[O-])C2)=CC=C1OC	REAL300018534994	0	55	0.0	-59.54	426.42	10.92	-48.62
CCOC1=CC(C[N@@H+]2C[C@@H](C3=CC=C(OC)C=C3)[C@H](C(=O)[O-])C2)=CC=C1OC	REAL300018534994	1	55	0.0	-59.04	428.02	10.93	-48.11
CCCCCOC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(OC)C=C3)[C@H](C(=O)[O-])C2)C=C1	REAL300018534995	0	60	0.0	-55.32	460.80	13.36	-41.96
CCCCCOC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(OC)C=C3)[C@H](C(=O)[O-])C2)C=C1	REAL300018534995	1	60	0.0	-55.54	463.54	13.41	-42.13
CCCC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(OC)C=C3)[C@H](C(=O)[O-])C2)C=C1	REAL300018534996	0	53	0.0	-52.16	409.35	12.99	-39.17
CCCC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(OC)C=C3)[C@H](C(=O)[O-])C2)C=C1	REAL300018534996	1	53	0.0	-53.05	411.71	13.02	-40.03
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=CC(C)=C3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534997	0	50	0.0	-49.75	381.75	12.04	-37.71
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=CC(C)=C3C)C[C@H]2C(=O)[O-])C=C1	REAL300018534997	1	50	0.0	-50.88	381.19	12.07	-38.81
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=CC=C3OC(C)C)C[C@H]2C(=O)[O-])C=C1	REAL300018534998	0	54	0.0	-44.84	409.83	11.96	-32.88
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=CC=C3OC(C)C)C[C@H]2C(=O)[O-])C=C1	REAL300018534998	1	54	0.0	-46.14	416.95	11.81	-34.33
CCCOC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(OC)C=C3)[C@H](C(=O)[O-])C2)C=C1OC	REAL300018534999	0	58	0.0	-56.46	450.37	11.77	-44.69
CCCOC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(OC)C=C3)[C@H](C(=O)[O-])C2)C=C1OC	REAL300018534999	1	58	0.0	-58.97	449.57	11.73	-47.24
C=CCOC1=CC=C(C[N@H+]2C[C@@H](C3=CC=C(OC)C=C3)[C@H](C(=O)[O-])C2)C=C1OC	REAL300018535000	0	56	0.0	-59.65	439.32	11.50	-48.15
C=CCOC1=CC=C(C[N@@H+]2C[C@@H](C3=CC=C(OC)C=C3)[C@H](C(=O)[O-])C2)C=C1OC	REAL300018535000	1	56	0.0	-59.53	440.97	11.51	-48.02
CC1=C(C[NH2+]CC2=CC(Cl)=CC=C2[N+](=O)[O-])C=C(C(=O)[O-])S1	REAL300018536107	0	35	0.0	-78.12	325.27	9.74	-68.38
CC1=C(CNCC2=CC(Cl)=CC=C2[N+](=O)[O-])C=C(C(=O)[O-])S1	REAL300018536107	1	34	-1.0	-55.78	324.70	8.38	-47.40
CC1=C(C[NH2+]C2CC(C)(C)CC(C)(C)C2)C=C(C(=O)[O-])S1	REAL300018536108	0	48	0.0	-69.77	359.23	9.94	-59.83
CC1=C(C[NH2+]C2CCC3=CC(Br)=CC=C3C2)C=C(C(=O)[O-])S1	REAL300018536109	0	40	0.0	-76.18	347.39	10.80	-65.38
CC1=C(C[NH2+]C(C)CCC2=CNC3=CC=CC=C23)C=C(C(=O)[O-])S1	REAL300018536110	0	46	0.0	-72.55	377.67	10.83	-61.72
COC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C(Cl)=C1OC	REAL300018536111	0	41	0.0	-78.54	363.46	8.42	-70.12
COC1=CC=C(CNCC2=C(C)SC(C(=O)[O-])=C2)C(Cl)=C1OC	REAL300018536111	1	40	-1.0	-55.36	362.77	7.07	-48.29
CC1=C(C[NH2+]CC2=CC=C(C3=CC=CS3)C=C2)C=C(C(=O)[O-])S1	REAL300018536112	0	40	0.0	-77.30	356.13	11.26	-66.04
CC1=C(C[NH2+]CC2=CC3=CC=CC=C3S2)C=C(C(=O)[O-])S1	REAL300018536113	0	36	0.0	-74.16	326.95	10.20	-63.96
CC1=C(C[NH2+]CC2=CC=C(OC(C)C)C=C2)C=C(C(=O)[O-])S1	REAL300018536114	0	43	0.0	-75.60	358.08	9.49	-66.11
CCCCCCCOC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1	REAL300018536115	0	55	0.0	-75.95	447.64	12.80	-63.15
CC1=C(C[NH2+]CC(C)CC2=CC=C(C(C)(C)C)C=C2)C=C(C(=O)[O-])S1	REAL300018536116	0	54	0.0	-73.00	421.73	13.01	-59.99
CC1=C(C[NH2+]CC2=C3NC=CC3=CC=C2)C=C(C(=O)[O-])S1	REAL300018536117	0	37	0.0	-75.65	320.12	8.65	-67.00
CC1=C(CNCC2=CSC([N+](=O)[O-])=C2)C=C(C(=O)[O-])S1	REAL300018536118	0	31	-1.0	-52.47	308.03	7.11	-45.36
CC1=C(C[NH2+]CC2=CSC([N+](=O)[O-])=C2)C=C(C(=O)[O-])S1	REAL300018536118	1	32	0.0	-90.94	308.84	8.44	-82.50
CC1=C(C[NH2+]CC2=CC=CC=C2N2CCOCC2)C=C(C(=O)[O-])S1	REAL300018536119	0	46	0.0	-72.17	373.24	8.21	-63.96
CC1=C(C[NH2+]CC2=CC=C(CC(C)C)C=C2)C=C(C(=O)[O-])S1	REAL300018536120	0	45	0.0	-72.73	369.96	11.33	-61.40
CC1=C(C[NH2+]CC2=CC(C3=CC=C(C)C=C3)=CC=C2)C=C(C(=O)[O-])S1	REAL300018536121	0	46	0.0	-76.52	384.38	12.73	-63.79
COC1=CC=C(Br)C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536122	0	37	0.0	-66.01	333.50	8.51	-57.50
COC1=CC=C(Br)C(CNCC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536122	1	36	-1.0	-50.45	335.45	7.17	-43.28
COC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1[N+](=O)[O-]	REAL300018536123	0	39	0.0	-94.52	345.09	9.39	-85.13
COC1=CC=C(CNCC2=C(C)SC(C(=O)[O-])=C2)C=C1[N+](=O)[O-]	REAL300018536123	1	38	-1.0	-63.23	342.14	8.03	-55.20
CC1=C(C[NH2+]CC2=CC(Cl)=CC(Cl)=C2)C=C(C(=O)[O-])S1	REAL300018536124	0	33	0.0	-79.00	322.26	9.65	-69.35
CC1=C(C[NH2+]CC2=CC(C3=CC=CC=C3C)=CC=C2)C=C(C(=O)[O-])S1	REAL300018536125	0	46	0.0	-76.21	385.65	12.74	-63.47
CC1=C(C[NH2+]CC2=CC=CC(OC(F)F)=C2)C=C(C(=O)[O-])S1	REAL300018536126	0	37	0.0	-79.06	328.02	8.23	-70.83
CC1=C(C[NH2+]CC2=CNN=C2C2=CC=C(C(F)(F)F)C=C2)C=C(C(=O)[O-])S1	REAL300018536127	0	43	0.0	-79.14	384.54	9.52	-69.62
CCOC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1OCC	REAL300018536128	0	47	0.0	-80.55	392.02	9.69	-70.86
CC1=C(C[NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)C=C(C(=O)[O-])S1	REAL300018536129	0	36	0.0	-86.03	341.46	10.07	-75.96
CC1=C(C[NH2+]CC2=CC=C(F)C=C2Br)C=C(C(=O)[O-])S1	REAL300018536130	0	33	0.0	-69.70	310.38	9.29	-60.41
CC1=C(CNCC2=CC=C(F)C=C2Br)C=C(C(=O)[O-])S1	REAL300018536130	1	32	-1.0	-51.52	310.86	7.90	-43.62
CC1=C(C[NH2+]CC2=CC=C3OC(F)(F)OC3=C2)C=C(C(=O)[O-])S1	REAL300018536131	0	36	0.0	-87.14	328.37	7.75	-79.39
CC1=C(C[NH2+]CC2=CC=NC3=CC=CC=C23)C=C(C(=O)[O-])S1	REAL300018536132	0	38	0.0	-82.31	325.21	8.91	-73.40
CC1=C(C[NH2+]CC2=CC=CC(OC(F)(F)F)=C2)C=C(C(=O)[O-])S1	REAL300018536133	0	37	0.0	-80.10	335.56	8.45	-71.65
CC1=C(C[NH2+]CC2=CC=C(S(C)(=O)=O)C=C2)C=C(C(=O)[O-])S1	REAL300018536134	0	39	0.0	-86.65	349.49	6.16	-80.49
CC1=C(CNCC2=CC=C(S(C)(=O)=O)C=C2)C=C(C(=O)[O-])S1	REAL300018536134	1	38	-1.0	-59.06	348.68	4.83	-54.23
COC1=CC=CC=C1C1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1	REAL300018536135	0	47	0.0	-76.60	396.93	11.71	-64.89
CC1=C(C[NH2+]C(C)CCOCC2=CC=CC=C2)C=C(C(=O)[O-])S1	REAL300018536136	0	46	0.0	-70.69	379.78	10.05	-60.64
CC1=C(C[NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)C=C(C(=O)[O-])S1	REAL300018536137	0	40	0.0	-75.91	349.23	10.93	-64.98
CC1=C(C[NH2+]CC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)C=C(C(=O)[O-])S1	REAL300018536138	0	43	0.0	-77.36	379.70	12.58	-64.78
CC1=C(C[NH2+]CC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)C=C(C(=O)[O-])S1	REAL300018536139	0	43	0.0	-78.31	379.70	12.57	-65.74
CC1=C(C[NH2+]CC2=CC=C(C3=CC=CC(C(F)(F)F)=C3)O2)C=C(C(=O)[O-])S1	REAL300018536140	0	43	0.0	-76.25	388.85	11.55	-64.70
CC1=C(CNCC2=CC=C(C3=CC=CC(C(F)(F)F)=C3)O2)C=C(C(=O)[O-])S1	REAL300018536140	1	42	-1.0	-54.19	385.90	10.19	-44.00
COC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C2=CC=CC=C12	REAL300018536141	0	43	0.0	-78.10	358.12	10.12	-67.98
CC1=C(CNCC2=NC3=CC=CC=C3N2C)C=C(C(=O)[O-])S1	REAL300018536142	0	38	-1.0	-58.49	335.33	7.61	-50.88
CC1=C(C[NH2+]CC2=NC3=CC=CC=C3N2C)C=C(C(=O)[O-])S1	REAL300018536142	1	39	0.0	-82.39	335.20	8.99	-73.40
CC1=C(C[NH2+]CC2=CC=C3OCCC3=C2)C=C(C(=O)[O-])S1	REAL300018536143	0	38	0.0	-77.76	324.65	8.49	-69.27
CC1=C(C[NH2+]CC2=CSC(Br)=C2)C=C(C(=O)[O-])S1	REAL300018536144	0	30	0.0	-77.53	300.42	8.33	-69.20
CC1=C(CNCC2=CSC(Br)=C2)C=C(C(=O)[O-])S1	REAL300018536144	1	29	-1.0	-51.84	297.45	6.96	-44.88
COC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1OCC1=CC=CN=C1	REAL300018536145	0	50	0.0	-84.71	424.11	10.03	-74.68
CC1=C(C[NH2+]CC2=CC=CC=C2OCC2=CC=NC=C2)C=C(C(=O)[O-])S1	REAL300018536146	0	46	0.0	-74.03	393.56	10.23	-63.80
CC1=C(CNCC2=CC=CC=C2OCC2=CC=NC=C2)C=C(C(=O)[O-])S1	REAL300018536146	1	45	-1.0	-54.84	392.96	8.86	-45.98
COC1=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C(C2=CC=CC=C2)C=C1OC	REAL300018536147	0	51	0.0	-71.84	419.99	11.25	-60.59
CC1=C(C[NH2+]CC2=CC=CC=C2OCC2=CC=CN=C2)C=C(C(=O)[O-])S1	REAL300018536148	0	46	0.0	-71.53	393.50	10.21	-61.32
CC1=C(CNCC2=CC=CC=C2OCC2=CC=CN=C2)C=C(C(=O)[O-])S1	REAL300018536148	1	45	-1.0	-52.78	392.91	8.85	-43.93
CC1=C(C[NH2+]CC2=CC=C(N3CCCC3)N=C2)C=C(C(=O)[O-])S1	REAL300018536149	0	44	0.0	-77.90	362.72	8.54	-69.36
CC1=C(C[NH2+]CC2=CC=CC(NS(C)(=O)=O)=C2)C=C(C(=O)[O-])S1	REAL300018536150	0	41	0.0	-87.43	363.15	5.37	-82.06
CC1=C(CNCC2=CC=CC(NS(C)(=O)=O)=C2)C=C(C(=O)[O-])S1	REAL300018536150	1	40	-1.0	-59.02	360.20	4.00	-55.02
CC1=C(C[NH2+]CC2=C3C=CNC3=CC=C2)C=C(C(=O)[O-])S1	REAL300018536151	0	37	0.0	-72.36	319.94	8.66	-63.70
CC1=C(C[NH2+]CC2=CC=C3C=CNC3=C2)C=C(C(=O)[O-])S1	REAL300018536152	0	37	0.0	-76.11	320.13	8.67	-67.44
CC1=C(C[NH2+]CC2=CC=CC3=C2OC(F)(F)O3)C=C(C(=O)[O-])S1	REAL300018536153	0	36	0.0	-81.60	328.35	7.74	-73.86
CC1=C(CNCC2=CC=CC3=C2OC(F)(F)O3)C=C(C(=O)[O-])S1	REAL300018536153	1	35	-1.0	-60.04	325.42	6.36	-53.68
CC1=C(C[NH2+]CC2=CC=C3OC(C)(C)CCC3=C2)C=C(C(=O)[O-])S1	REAL300018536154	0	47	0.0	-76.90	379.40	10.47	-66.43
CC1=C(C[NH2+]C(C)CC(C)(C)C2=CC=CC=C2)C=C(C(=O)[O-])S1	REAL300018536155	0	48	0.0	-68.37	365.46	11.49	-56.88
CC1=C(C[NH2+]CC2=CC=CC=C2N(C)C)C=C(C(=O)[O-])S1	REAL300018536156	0	41	0.0	-68.97	339.99	8.64	-60.33
CC1=C(C[NH2+]CC2=CC=CC(C3=CC=CN=C3)=C2)C=C(C(=O)[O-])S1	REAL300018536157	0	42	0.0	-79.10	357.99	10.29	-68.81
CC1=C(C[NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)C=C(C(=O)[O-])S1	REAL300018536158	0	42	0.0	-80.69	358.98	10.31	-70.38
CC1=C(C[NH2+]CC2=CC=C(N3CC[NH+](C)CC3)C=C2)C=C(C(=O)[O-])S1	REAL300018536159	0	51	1.0	-110.60	400.89	9.73	-100.87
CC1=C(C[NH2+]CC2=CC=C(N3CCN(C)CC3)C=C2)C=C(C(=O)[O-])S1	REAL300018536159	1	50	0.0	-74.57	397.98	7.35	-67.22
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536160	0	49	0.0	-73.52	393.00	6.18	-67.34
CC1=NN(C)C(N2CCOCC2)=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536160	1	48	-1.0	-52.46	387.90	5.20	-47.26
CC1=C(C[NH2+]CC2=CC=C(OC3=CN=CC=N3)C=C2)C=C(C(=O)[O-])S1	REAL300018536161	0	42	0.0	-81.54	370.18	7.15	-74.39
CC1=C(C[NH2+]C2CCN(C3=CN=CC=N3)CC2)C=C(C(=O)[O-])S1	REAL300018536162	0	43	0.0	-76.09	348.65	6.49	-69.60
CC1=C(C[NH2+]C2CCN(CC3=CC=C(Cl)C=C3)CC2)C=C(C(=O)[O-])S1	REAL300018536163	0	48	0.0	-70.20	396.80	9.57	-60.63
CC1=C(C[NH2+]C2CCN(CC3=CC=CC=C3Cl)CC2)C=C(C(=O)[O-])S1	REAL300018536164	0	48	0.0	-72.07	397.45	9.84	-62.23
CC1=C(C[NH2+]C2CCN(CC3=CC=CC=N3)CC2)C=C(C(=O)[O-])S1	REAL300018536165	0	47	0.0	-69.74	375.41	7.58	-62.16
CC1=C(C[NH2+]CC2=CN(C3=CC=C(F)C=C3)N=C2)C=C(C(=O)[O-])S1	REAL300018536166	0	40	0.0	-83.21	354.01	9.92	-73.29
CC1=C(CNCC2=CN(C3=CC=C(F)C=C3)N=C2)C=C(C(=O)[O-])S1	REAL300018536166	1	39	-1.0	-56.62	351.86	8.57	-48.05
CC1=NN(C2=CC=C(Cl)C=C2)C(C)=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536167	0	46	0.0	-79.42	403.69	11.28	-68.14
CC1=NN(C2=CC=C(Cl)C=C2)C(C)=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536167	1	45	-1.0	-52.59	400.06	9.89	-42.70
CC1=C(C[NH2+]CC2=CN(C3=CC=C(Cl)C=C3)N=C2)C=C(C(=O)[O-])S1	REAL300018536168	0	40	0.0	-82.54	364.32	10.38	-72.16
CC1=C(CNCC2=CN(C3=CC=C(Cl)C=C3)N=C2)C=C(C(=O)[O-])S1	REAL300018536168	1	39	-1.0	-56.19	362.18	9.02	-47.17
CC1=NN(C2=CC=C(F)C=C2F)C(C)=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536169	0	46	0.0	-84.81	400.54	11.00	-73.81
CC1=NN(C2=CC=C(F)C=C2F)C(C)=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536169	1	45	-1.0	-59.18	397.59	9.64	-49.54
CC1=C(C[NH2+]CC2=CN(C(C)(C)C)N=C2)C=C(C(=O)[O-])S1	REAL300018536170	0	42	0.0	-77.00	351.52	8.46	-68.54
CC1=C(CNCC2=CN(C(C)(C)C)N=C2)C=C(C(=O)[O-])S1	REAL300018536170	1	41	-1.0	-55.93	349.38	7.11	-48.82
CC1=C(C[NH2+]CC2=CC(C)=C(OCC3=CC=CC=N3)C(C)=C2)C=C(C(=O)[O-])S1	REAL300018536171	0	52	0.0	-78.84	434.60	11.74	-67.10
CC1=C(C[NH2+]CC2=C(Cl)C=CC=C2N2CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300018536172	0	51	1.0	-126.83	418.09	10.83	-116.00
CC1=C(C[NH2+]CC2=CC=CC=C2N(C)C2CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300018536173	0	57	1.0	-110.85	436.98	11.60	-99.25
CC1=C(C[NH2+]CC2=CC=C(OCC(F)(F)F)C=C2)C=C(C(=O)[O-])S1	REAL300018536174	0	40	0.0	-80.16	359.69	9.33	-70.83
CC1=C(C[NH2+]CC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=C(C(=O)[O-])S1	REAL300018536175	0	53	1.0	-110.41	422.28	11.42	-98.99
CC1=C(C[NH2+]CC2=CC(Cl)=CC=C2OC(F)F)C=C(C(=O)[O-])S1	REAL300018536176	0	37	0.0	-75.73	343.42	8.79	-66.94
CC1=C(CNCC2=CC(Cl)=CC=C2OC(F)F)C=C(C(=O)[O-])S1	REAL300018536176	1	36	-1.0	-50.99	342.81	7.43	-43.56
CC1=C(C[NH2+]CC2=CC=C(C3=CC=CC(Cl)=C3)S2)C=C(C(=O)[O-])S1	REAL300018536177	0	40	0.0	-74.15	373.34	11.93	-62.22
CC1=C(C[NH2+]CC2=CNN=C2C2=CC=C3OCOC3=C2)C=C(C(=O)[O-])S1	REAL300018536178	0	43	0.0	-83.12	371.16	7.16	-75.96
COC1=CC=CC(C2=NNC=C2C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536179	0	44	0.0	-78.74	375.30	7.82	-70.92
COC1=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=CC=C1OCC(F)(F)F	REAL300018536180	0	44	0.0	-84.76	389.74	9.24	-75.52
CC1=C(C[NH2+]CC2=CN=C(N3CCCC3)N=C2)C=C(C(=O)[O-])S1	REAL300018536181	0	43	0.0	-82.84	357.82	8.51	-74.33
CC1=C(CNCC2=CN=C(N3CCCC3)N=C2)C=C(C(=O)[O-])S1	REAL300018536181	1	42	-1.0	-56.27	354.82	7.15	-49.12
CC1=C(C[NH2+]CC2=CC=C(OCC3=CC=NC=C3)C=C2)C=C(C(=O)[O-])S1	REAL300018536182	0	46	0.0	-80.17	394.91	10.16	-70.01
CC1=C(C[NH2+]CC2=CC=CC(OCC3=CC=CC=N3)=C2)C=C(C(=O)[O-])S1	REAL300018536183	0	46	0.0	-78.16	392.80	10.23	-67.93
CC1=C(C[NH2+]CC2=CC=C(OCC[NH+](C)C)C=C2)C=C(C(=O)[O-])S1	REAL300018536184	0	49	1.0	-111.29	397.02	10.33	-100.96
CC1=C(C[NH2+]CC2=CN(C)N=C2C(C)C)C=C(C(=O)[O-])S1	REAL300018536185	0	42	0.0	-77.82	353.97	8.29	-69.53
CC1=C(CNCC2=CN(C)N=C2C(C)C)C=C(C(=O)[O-])S1	REAL300018536185	1	41	-1.0	-55.82	351.01	6.91	-48.91
CC1=C(C[NH2+]CC2=CC(Br)=C3OCCOC3=C2)C=C(C(=O)[O-])S1	REAL300018536186	0	39	0.0	-80.13	353.61	8.46	-71.67
CC1=C(C[NH2+]CC2=CC=C(N3C=CC(C(F)(F)F)=N3)C=C2)C=C(C(=O)[O-])S1	REAL300018536187	0	43	0.0	-86.84	388.29	10.81	-76.03
COCCOC1=CC=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536188	0	44	0.0	-76.70	373.75	8.14	-68.56
COC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1Cl	REAL300018536189	0	37	0.0	-81.11	335.10	8.51	-72.60
CC1=C(C[NH2+]CC2=CC3=CC(Br)=CC=C3OC2)C=C(C(=O)[O-])S1	REAL300018536190	0	39	0.0	-79.28	356.14	9.76	-69.52
CC1=C(C[NH2+]CC2=CC3=CC(Cl)=CC(Cl)=C3OC2)C=C(C(=O)[O-])S1	REAL300018536191	0	39	0.0	-81.09	367.69	10.19	-70.90
CC1=C(CNCC2=CSC(C3=CC=CC=N3)=N2)C=C(C(=O)[O-])S1	REAL300018536192	0	37	-1.0	-56.49	346.06	6.20	-50.29
CC1=C(C[NH2+]CC2=CSC(C3=CC=CC=N3)=N2)C=C(C(=O)[O-])S1	REAL300018536192	1	38	0.0	-73.04	349.83	7.58	-65.46
CC1=C(CNCC2=CC3=C(C=C2[N+](=O)[O-])OCCO3)C=C(C(=O)[O-])S1	REAL300018536193	0	40	-1.0	-62.04	351.99	7.18	-54.86
CC1=C(C[NH2+]CC2=CC3=C(C=C2[N+](=O)[O-])OCCO3)C=C(C(=O)[O-])S1	REAL300018536193	1	41	0.0	-81.16	353.03	8.37	-72.79
CC1=C(CNCC2=NC3=CC=CC=C3N2C(C)C)C=C(C(=O)[O-])S1	REAL300018536194	0	44	-1.0	-57.75	370.29	8.84	-48.91
CC1=C(C[NH2+]CC2=NC3=CC=CC=C3N2C(C)C)C=C(C(=O)[O-])S1	REAL300018536194	1	45	0.0	-81.93	370.93	10.23	-71.70
COC1=NC=C(Br)C=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536195	0	35	-1.0	-53.51	333.19	4.62	-48.89
COC1=NC=C(Br)C=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536195	1	36	0.0	-74.64	335.84	6.02	-68.62
CC1=C(C[NH2+]CC2=CC=C(Br)C=N2)C=C(C(=O)[O-])S1	REAL300018536196	0	32	0.0	-73.82	305.86	7.43	-66.39
CC1=C(CNCC2=CC=C(Br)C=N2)C=C(C(=O)[O-])S1	REAL300018536196	1	31	-1.0	-49.69	305.21	6.03	-43.66
CC1=C(C[NH2+]CC2=CN=C(N3CCOCC3)S2)C=C(C(=O)[O-])S1	REAL300018536197	0	42	0.0	-77.81	363.24	5.97	-71.84
CC1=C(CNCC2=CN=C(N3CCOCC3)S2)C=C(C(=O)[O-])S1	REAL300018536197	1	41	-1.0	-52.81	362.61	4.57	-48.24
CC1=C(C[NH2+]CC2=CC=CC3=NC=CC=C23)C=C(C(=O)[O-])S1	REAL300018536198	0	38	0.0	-81.86	324.90	8.89	-72.97
CC1=C(C[NH2+]CC2=CC=CC(OCC(F)(F)F)=C2)C=C(C(=O)[O-])S1	REAL300018536199	0	40	0.0	-78.33	359.70	9.33	-69.00
CC1=C(C[NH2+]CC2=CC=CC3=C2OCCO3)C=C(C(=O)[O-])S1	REAL300018536200	0	39	0.0	-73.56	331.66	7.86	-65.70
CC1=C(CNCC2=CC=CC3=C2OCCO3)C=C(C(=O)[O-])S1	REAL300018536200	1	38	-1.0	-55.75	329.15	6.46	-49.29
CC1=C(C[NH2+]CC2=CC=CC3=C2OCCCO3)C=C(C(=O)[O-])S1	REAL300018536201	0	42	0.0	-74.49	348.57	8.66	-65.83
CC1=C(CNCC2=CC=CC3=C2OCCCO3)C=C(C(=O)[O-])S1	REAL300018536201	1	41	-1.0	-54.73	347.61	7.24	-47.49
CC1=C(C[NH2+]C2CC(C3=CC=CC(Cl)=C3)C2)C=C(C(=O)[O-])S1	REAL300018536202	0	40	0.0	-73.68	348.34	10.96	-62.72
CC1=C(C[NH2+]C2CC(C3=CC=CC(Br)=C3)C2)C=C(C(=O)[O-])S1	REAL300018536203	0	40	0.0	-73.67	352.90	11.05	-62.62
CC1=C(C[NH2+]C2CC(C3=CC=CC=C3Cl)C2)C=C(C(=O)[O-])S1	REAL300018536204	0	40	0.0	-74.44	345.36	10.86	-63.58
CC1=C(C[NH2+]CC2=CN=C(C3=CC=CC=C3)N=C2)C=C(C(=O)[O-])S1	REAL300018536205	0	41	0.0	-83.68	357.92	9.93	-73.75
CC1=C(CNCC2=CN=C(C3=CC=CC=C3)N=C2)C=C(C(=O)[O-])S1	REAL300018536205	1	40	-1.0	-54.64	357.15	8.59	-46.05
CC1=C(C[NH2+]CC2=CN=C(N3CCOCC3)N=C2)C=C(C(=O)[O-])S1	REAL300018536206	0	44	0.0	-83.64	366.92	7.02	-76.62
CC1=C(CNCC2=CN=C(N3CCOCC3)N=C2)C=C(C(=O)[O-])S1	REAL300018536206	1	43	-1.0	-55.83	363.95	5.65	-50.18
CCCN1C2=CC=CC=C2N=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536207	0	44	-1.0	-57.79	376.45	9.19	-48.60
CCCN1C2=CC=CC=C2N=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536207	1	45	0.0	-80.25	373.49	10.66	-69.59
CCCOC1=CC=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536208	0	43	0.0	-75.20	361.62	9.67	-65.53
C#CCCOC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1	REAL300018536209	0	42	0.0	-76.94	367.43	10.19	-66.75
CC1=C(C[NH2+]CC2=CC(C3=CC=CC=C3)=CS2)C=C(C(=O)[O-])S1	REAL300018536210	0	40	0.0	-74.70	355.61	11.24	-63.46
CC1=C(C[NH2+]CC2=CC=C(F)C(C3=CC=CS3)=C2)C=C(C(=O)[O-])S1	REAL300018536211	0	40	0.0	-82.03	366.27	11.43	-70.60
CC1=C2C=C(C[NH2+]CC3=C(C)SC(C(=O)[O-])=C3)C=NC2=NN1	REAL300018536212	0	38	0.0	-88.16	331.86	7.16	-81.00
CC1=C(C[NH2+]CC2=CC=CC(OC3CCCC3)=C2)C=C(C(=O)[O-])S1	REAL300018536213	0	47	0.0	-75.36	383.66	10.85	-64.51
CC1=C(C[NH2+]CC2=CC=CC=C2N2C=NC=N2)C=C(C(=O)[O-])S1	REAL300018536214	0	39	0.0	-69.73	333.09	11.75	-57.98
CC1=C(C[NH2+]CC2=CN(C)N=C2C2=CC=CN=C2)C=C(C(=O)[O-])S1	REAL300018536215	0	42	0.0	-73.24	363.78	8.04	-65.20
CC1=C(C[NH2+]CC2=CN(C)N=C2C2=CC=NC=C2)C=C(C(=O)[O-])S1	REAL300018536216	0	42	0.0	-84.01	362.96	8.05	-75.96
CC1=C(C[NH2+]CC2=CN=C3C=CC=CN23)C=C(C(=O)[O-])S1	REAL300018536217	0	36	0.0	-83.50	316.40	9.10	-74.40
CC1=C(CNCC2=CN=C3C=CC=CN23)C=C(C(=O)[O-])S1	REAL300018536217	1	35	-1.0	-56.81	315.76	7.69	-49.12
CC1=C(C[NH2+]CC2=CN=C(N(C)C)S2)C=C(C(=O)[O-])S1	REAL300018536218	0	37	0.0	-74.73	331.78	7.67	-67.06
CC1=C(CNCC2=CN=C(N(C)C)S2)C=C(C(=O)[O-])S1	REAL300018536218	1	36	-1.0	-53.27	330.53	6.17	-47.10
CC1=C(C[NH2+]CC2=CC=CC(OC(C)C)=C2)C=C(C(=O)[O-])S1	REAL300018536219	0	43	0.0	-75.55	358.84	9.51	-66.04
CC1=C(C[NH2+]CC2=CN(C)N=C2C2=CC3=CC=CC=C3O2)C=C(C(=O)[O-])S1	REAL300018536220	0	46	0.0	-76.94	398.44	10.69	-66.25
CC1=C(CNCC2=CSC(C3=CC=C(C)C=C3)=N2)C=C(C(=O)[O-])S1	REAL300018536221	0	41	-1.0	-52.93	372.87	8.76	-44.17
CC1=C(C[NH2+]CC2=CSC(C3=CC=C(C)C=C3)=N2)C=C(C(=O)[O-])S1	REAL300018536221	1	42	0.0	-71.81	375.82	10.12	-61.69
CC1=C(CNCC2=CSC(C(C)C)=N2)C=C(C(=O)[O-])S1	REAL300018536222	0	37	-1.0	-50.41	335.75	6.33	-44.08
CC1=C(C[NH2+]CC2=CSC(C(C)C)=N2)C=C(C(=O)[O-])S1	REAL300018536222	1	38	0.0	-69.05	336.53	7.68	-61.37
CC1=C(CNCC2=CSC(C3CC3)=N2)C=C(C(=O)[O-])S1	REAL300018536223	0	35	-1.0	-50.84	325.37	6.48	-44.36
CC1=C(C[NH2+]CC2=CSC(C3CC3)=N2)C=C(C(=O)[O-])S1	REAL300018536223	1	36	0.0	-69.37	325.22	7.87	-61.50
CC1=C(C[NH2+]CC2=CC=CC(OCC3=CC=CC=C3F)=C2)C=C(C(=O)[O-])S1	REAL300018536224	0	47	0.0	-77.60	404.55	12.10	-65.50
CC1=C(CNCC2=CSC(COC3=CC=CC=C3)=N2)C=C(C(=O)[O-])S1	REAL300018536225	0	42	-1.0	-54.55	383.05	7.59	-46.96
CC1=C(C[NH2+]C(C)CCC2=CC=CC(F)=C2)C=C(C(=O)[O-])S1	REAL300018536226	0	42	0.0	-73.63	352.17	10.84	-62.79
CC1=C(C[NH2+]C(C)CCC2=CC(C)=CC=C2)C=C(C(=O)[O-])S1	REAL300018536227	0	45	0.0	-70.77	367.17	11.44	-59.33
CC1=C(C[NH2+]C(C)CCC2=CC=CC(C(F)(F)F)=C2)C=C(C(=O)[O-])S1	REAL300018536228	0	45	0.0	-74.19	384.49	11.76	-62.43
CC1=C(C[NH2+]C(C)CCC2=CC=C(C)C=C2)C=C(C(=O)[O-])S1	REAL300018536229	0	45	0.0	-71.80	367.13	11.46	-60.34
CC1=C(C[NH2+]C2CCN(CC3=C(F)C=CC=C3Cl)CC2)C=C(C(=O)[O-])S1	REAL300018536230	0	48	0.0	-69.21	397.20	9.42	-59.79
CC1=C(C[NH2+]C2CCN(C(C)C3=CC=CC=C3)C2)C=C(C(=O)[O-])S1	REAL300018536231	0	48	0.0	-70.27	384.05	9.21	-61.06
CC1=C(C[NH2+]CC2=CN(C)N=C2C2=CC=C([N+](=O)[O-])C=C2)C=C(C(=O)[O-])S1	REAL300018536232	0	45	0.0	-83.88	396.35	10.48	-73.40
CC1=C(CNC2CC[NH+](CC3CC3)CC2)C=C(C(=O)[O-])S1	REAL300018536233	0	45	0.0	-73.65	354.65	8.88	-64.77
CC1=C(C[NH2+]C2CC[NH+](CC3CC3)CC2)C=C(C(=O)[O-])S1	REAL300018536233	1	46	1.0	-129.88	355.88	10.08	-119.80
CC1=C(CNCC2=CSC(COC3=CC=C(C)C=C3)=N2)C=C(C(=O)[O-])S1	REAL300018536234	0	45	-1.0	-53.75	405.83	8.28	-45.47
CC(C)=CCOC1=CC=C(CCC(C)[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1	REAL300018536235	0	56	0.0	-74.59	449.40	13.04	-61.55
CC1=C(CNCC2=CSC(C(C)(C)C)=N2)C=C(C(=O)[O-])S1	REAL300018536236	0	40	-1.0	-51.51	353.32	6.83	-44.68
CC1=C(C[NH2+]CC2=CSC(C(C)(C)C)=N2)C=C(C(=O)[O-])S1	REAL300018536236	1	41	0.0	-69.32	356.27	8.20	-61.12
CC1=C(CNCC2=CSC(C3=CSC=C3)=N2)C=C(C(=O)[O-])S1	REAL300018536237	0	35	-1.0	-52.21	342.50	7.02	-45.19
CC1=C(C[NH2+]CC2=CSC(C3=CSC=C3)=N2)C=C(C(=O)[O-])S1	REAL300018536237	1	36	0.0	-71.14	344.65	8.37	-62.77
CC1=C(C[NH2+]CC2=CC=C(C3=CC=CC(F)=C3)S2)C=C(C(=O)[O-])S1	REAL300018536238	0	40	0.0	-74.88	363.02	11.49	-63.39
CC1=C(C[NH2+]C2CCN(C3=CC=C(F)C=C3F)CC2)C=C(C(=O)[O-])S1	REAL300018536239	0	45	0.0	-72.80	365.87	9.03	-63.77
CC1=C(C[NH2+]CC2=CC3=NC=CN=C3C=C2)C=C(C(=O)[O-])S1	REAL300018536240	0	37	0.0	-82.53	325.61	7.07	-75.46
CC1=C(C[NH2+]CC2=CC=CC=C2OC2CCCC2)C=C(C(=O)[O-])S1	REAL300018536241	0	47	0.0	-69.17	382.46	10.92	-58.25
CC1=C(CNCC2=CC=CC=C2OC2CCCC2)C=C(C(=O)[O-])S1	REAL300018536241	1	46	-1.0	-51.59	381.87	9.56	-42.03
CC1=C(CNCC2=CN3C=C(Cl)C=CC3=N2)C=C(C(=O)[O-])S1	REAL300018536242	0	35	-1.0	-53.85	330.31	8.30	-45.55
CC1=C(C[NH2+]CC2=CN3C=C(Cl)C=CC3=N2)C=C(C(=O)[O-])S1	REAL300018536242	1	36	0.0	-73.17	333.26	9.67	-63.50
CC1=C(C[NH2+]CC2=CN=C(C(C)(C)C)S2)C=C(C(=O)[O-])S1	REAL300018536243	0	41	0.0	-74.99	356.40	8.45	-66.54
CC1=C(CNCC2=CN=C(C(C)(C)C)S2)C=C(C(=O)[O-])S1	REAL300018536243	1	40	-1.0	-51.39	355.76	7.04	-44.35
CC1=C(CNC2CC[NH+](CC(C)C)CC2)C=C(C(=O)[O-])S1	REAL300018536244	0	47	0.0	-72.82	362.02	8.78	-64.04
CC1=C(C[NH2+]C2CC[NH+](CC(C)C)CC2)C=C(C(=O)[O-])S1	REAL300018536244	1	48	1.0	-128.92	363.21	9.98	-118.94
COC1=CC=C(OCC2=CC=CC=N2)C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536245	0	50	0.0	-74.72	420.90	9.57	-65.15
COC1=CC=C(OCC2=CC=CC=N2)C(CNCC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536245	1	49	-1.0	-55.36	418.24	8.17	-47.19
CC1=C(C[NH2+]CC2=CC=C(C3=CC=C(C)C=C3)S2)C=C(C(=O)[O-])S1	REAL300018536246	0	43	0.0	-74.03	378.80	12.11	-61.92
CC1=C(CNCC2=CC([N+](=O)[O-])=CC=C2OC(F)F)C=C(C(=O)[O-])S1	REAL300018536247	0	38	-1.0	-52.55	354.29	7.58	-44.97
CC1=C(C[NH2+]CC2=CC([N+](=O)[O-])=CC=C2OC(F)F)C=C(C(=O)[O-])S1	REAL300018536247	1	39	0.0	-83.12	354.90	8.94	-74.18
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536248	0	37	0.0	-77.22	351.11	9.08	-68.14
COC1=C(Cl)C=C(Cl)C=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536248	1	36	-1.0	-53.65	348.43	7.69	-45.96
C#CCOC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1	REAL300018536249	0	39	0.0	-79.06	345.93	9.42	-69.64
CCC(CCC1=CC=C(Br)C=C1)[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536250	0	45	0.0	-72.38	377.79	11.88	-60.50
CC1=C(C[NH2+]CC2=CC=C(OC3=CC(F)=CC(F)=C3)C=C2)C=C(C(=O)[O-])S1	REAL300018536251	0	44	0.0	-77.40	390.28	11.64	-65.76
CCOC1=C(OC)C=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1OC	REAL300018536252	0	48	0.0	-84.13	402.52	8.70	-75.43
CC1=C(C[NH2+]C2CCN(CC3=CC=NC=C3)CC2)C=C(C(=O)[O-])S1	REAL300018536253	0	47	0.0	-74.96	375.81	7.45	-67.51
CC1=C(CNC2CC[NH+](C(C)(C)C)CC2)C=C(C(=O)[O-])S1	REAL300018536254	0	47	0.0	-67.67	355.41	8.07	-59.60
CC1=C(C[NH2+]C2CC[NH+](C(C)(C)C)CC2)C=C(C(=O)[O-])S1	REAL300018536254	1	48	1.0	-125.94	354.27	9.29	-116.65
COCCCOC1=CC=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536255	0	47	0.0	-77.07	395.29	8.74	-68.33
COC1=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=CC=C1SC	REAL300018536256	0	41	0.0	-80.85	358.48	9.00	-71.85
CCC(C)OC1=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=CC=C1OC	REAL300018536257	0	50	0.0	-80.04	408.85	10.19	-69.85
C=C(C)COC1=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=CC=C1OC	REAL300018536258	0	48	0.0	-81.14	402.15	10.12	-71.02
COC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1OCCC(C)C	REAL300018536259	0	53	0.0	-80.27	430.73	10.88	-69.39
CC1=C(C[NH2+]C2CCN(CCN3CCOCC3)CC2)C=C(C(=O)[O-])S1	REAL300018536260	0	54	0.0	-70.91	409.11	4.59	-66.32
CCOCC1=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=CC=C1OC	REAL300018536261	0	47	0.0	-76.06	393.15	8.87	-67.19
CC1=C(C[NH2+]CC2=CC(C3=CC=CC=C3)=NN2)C=C(C(=O)[O-])S1	REAL300018536262	0	40	0.0	-83.05	348.96	8.59	-74.46
CC1=C(CNCC2=CC(C3=CC=CC=C3)=NN2)C=C(C(=O)[O-])S1	REAL300018536262	1	39	-1.0	-55.99	346.01	7.21	-48.78
CCOC1=CC=C([N+](=O)[O-])C=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536263	0	41	-1.0	-52.36	366.39	8.23	-44.13
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536263	1	42	0.0	-78.20	367.00	9.60	-68.60
CC1=NN(C)C(OCC(F)(F)F)=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536264	0	42	-1.0	-56.02	385.40	5.82	-50.20
CC1=NN(C)C(OCC(F)(F)F)=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536264	1	43	0.0	-78.51	386.18	7.16	-71.35
CCCC(CC1=CC=CC=C1)[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536265	0	45	0.0	-64.94	347.46	10.86	-54.08
CC1=C(CNCC2=CN(C3=CC=CC=C3)N=N2)C=C(C(=O)[O-])S1	REAL300018536266	0	38	-1.0	-56.16	338.71	7.09	-49.07
CC1=C(C[NH2+]CC2=CN(C3=CC=CC=C3)N=N2)C=C(C(=O)[O-])S1	REAL300018536266	1	39	0.0	-77.26	341.67	8.47	-68.79
CC1=C(CNCC2=NC(C3=CC=CC=C3)=CS2)C=C(C(=O)[O-])S1	REAL300018536267	0	38	-1.0	-54.77	351.09	8.07	-46.70
CC1=C(C[NH2+]CC2=NC(C3=CC=CC=C3)=CS2)C=C(C(=O)[O-])S1	REAL300018536267	1	39	0.0	-76.60	351.92	9.42	-67.18
CCN1N=C(C)C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1C	REAL300018536268	0	42	0.0	-75.81	352.24	8.26	-67.55
CCN1N=C(C)C(CNCC2=C(C)SC(C(=O)[O-])=C2)=C1C	REAL300018536268	1	41	-1.0	-54.31	352.62	6.91	-47.40
CC1=C(C[NH2+]C(C)CCC2=CC=C(C(F)(F)F)C=C2)C=C(C(=O)[O-])S1	REAL300018536269	0	45	0.0	-77.09	384.46	11.78	-65.31
C=CCOC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1Cl	REAL300018536270	0	41	0.0	-81.52	369.86	10.01	-71.51
CC1=C(C[NH2+]CC2=CN=C(C3=CC=CC=C3)S2)C=C(C(=O)[O-])S1	REAL300018536271	0	39	0.0	-77.14	354.59	9.68	-67.46
COCCC(CC1=CC=CC(F)=C1)[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536272	0	46	0.0	-76.32	371.47	9.45	-66.87
CC1=C(C[NH2+]C2CCCC2CCC(C)C)C=C(C(=O)[O-])S1	REAL300018536273	0	48	0.0	-68.40	366.46	11.25	-57.15
COC1=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C2OC(C)CC2=C1	REAL300018536274	0	45	0.0	-73.31	375.22	8.51	-64.80
COC1=CC(CNCC2=C(C)SC(C(=O)[O-])=C2)=C2OC(C)CC2=C1	REAL300018536274	1	44	-1.0	-53.73	374.42	7.16	-46.57
CC1=C(CNCC2=NN(C)C3=CC=CC=C23)C=C(C(=O)[O-])S1	REAL300018536275	0	38	-1.0	-54.84	336.57	7.21	-47.63
CC1=C(C[NH2+]CC2=NN(C)C3=CC=CC=C23)C=C(C(=O)[O-])S1	REAL300018536275	1	39	0.0	-74.37	339.52	8.57	-65.80
CC1=C(C[NH2+]CC2=C3C=CC=CC3=NN2)C=C(C(=O)[O-])S1	REAL300018536276	0	36	0.0	-85.43	316.45	7.27	-78.16
CC1=C(C[NH2+]CC2=CC=C(N(C)C)C(F)=C2)C=C(C(=O)[O-])S1	REAL300018536277	0	41	0.0	-80.98	349.83	8.19	-72.79
CC1=C(CNCC2=NC=CN2CC(F)(F)F)C=C(C(=O)[O-])S1	REAL300018536278	0	35	-1.0	-52.65	326.12	6.76	-45.89
CC1=C(C[NH2+]CC2=NC=CN2CC(F)(F)F)C=C(C(=O)[O-])S1	REAL300018536278	1	36	0.0	-74.58	326.85	8.22	-66.36
CC1=C(CNC2CC[NH+](C3CCCCC3C)CC2)C=C(C(=O)[O-])S1	REAL300018536279	0	54	0.0	-71.21	394.02	10.20	-61.01
CC1=C(C[NH2+]C2CC[NH+](C3CCCCC3C)CC2)C=C(C(=O)[O-])S1	REAL300018536279	1	55	1.0	-133.06	393.02	11.38	-121.68
CC1=C(C[NH2+]C(CC2=CC=CC(Cl)=C2)CC(C)C)C=C(C(=O)[O-])S1	REAL300018536280	0	48	0.0	-71.89	385.80	12.08	-59.81
CC1=C(CNCC2=CSC(C3=CC=C4OCOC4=C3)=N2)C=C(C(=O)[O-])S1	REAL300018536281	0	41	-1.0	-52.90	378.88	6.77	-46.13
CC1=C(C[NH2+]CC2=CSC(C3=CC=C4OCOC4=C3)=N2)C=C(C(=O)[O-])S1	REAL300018536281	1	42	0.0	-76.23	379.66	8.10	-68.13
CC1=C(C[NH2+]CC2=CC=C3OC(C)(C)CC3=C2)C=C(C(=O)[O-])S1	REAL300018536282	0	44	0.0	-78.21	366.22	9.88	-68.33
CC1=C(CNCC2=COC(C3=CC=CC=C3)=N2)C=C(C(=O)[O-])S1	REAL300018536283	0	38	-1.0	-53.75	345.58	5.69	-48.06
CC1=C(C[NH2+]CC2=COC(C3=CC=CC=C3)=N2)C=C(C(=O)[O-])S1	REAL300018536283	1	39	0.0	-73.90	345.42	7.08	-66.82
CC1=C(CNCC2=CSC(C3=CC=CS3)=N2)C=C(C(=O)[O-])S1	REAL300018536284	0	35	-1.0	-52.78	342.27	7.10	-45.68
CC1=C(C[NH2+]CC2=CSC(C3=CC=CS3)=N2)C=C(C(=O)[O-])S1	REAL300018536284	1	36	0.0	-71.15	345.24	8.47	-62.68
CC1=C(C[NH2+]CC2=CNN=C2C2=CC(C)=CC=C2)C=C(C(=O)[O-])S1	REAL300018536285	0	43	0.0	-75.27	367.21	9.18	-66.09
COC1=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=CC(C(F)(F)F)=C1	REAL300018536286	0	40	0.0	-80.08	357.02	8.93	-71.15
CC1=C(C[NH2+]CC2=CC=C(Br)C=C2Cl)C=C(C(=O)[O-])S1	REAL300018536287	0	33	0.0	-70.24	321.90	9.73	-60.51
CC1=C(CNCC2=CC=C(Br)C=C2Cl)C=C(C(=O)[O-])S1	REAL300018536287	1	32	-1.0	-51.03	322.16	8.36	-42.67
CC1=C(C[NH2+]C(C)CSC(C)(C)C)C=C(C(=O)[O-])S1	REAL300018536288	0	42	0.0	-67.89	345.08	9.41	-58.48
CC1=C(C[NH2+]CC2=CN=C(N(C)C)N2C)C=C(C(=O)[O-])S1	REAL300018536289	0	41	0.0	-80.50	348.21	7.73	-72.77
CC1=C(CNCC2=CN=C(N(C)C)N2C)C=C(C(=O)[O-])S1	REAL300018536289	1	40	-1.0	-54.14	347.53	6.33	-47.81
CC1=C(CNCC2=NC(C3=CC=CC=C3)=CN2)C=C(C(=O)[O-])S1	REAL300018536290	0	39	-1.0	-55.32	344.72	7.59	-47.73
CC1=C(C[NH2+]CC2=NC(C3=CC=CC=C3)=CN2)C=C(C(=O)[O-])S1	REAL300018536290	1	40	0.0	-77.43	348.49	8.96	-68.47
CC1=C(C[NH2+]CC2=CC=C(OCC(C)C)C=C2)C=C(C(=O)[O-])S1	REAL300018536291	0	46	0.0	-75.97	381.75	10.36	-65.61
COCCOC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1	REAL300018536292	0	44	0.0	-78.48	373.77	8.14	-70.34
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536293	0	42	0.0	-71.11	355.64	10.91	-60.20
CC1=C(C[NH2+]CC2=CC=C(OC(F)F)C(Cl)=C2)C=C(C(=O)[O-])S1	REAL300018536294	0	37	0.0	-81.68	344.85	8.78	-72.90
CC1=C(CNCC2=CSC(C3=CC=CC([N+](=O)[O-])=C3)=N2)C=C(C(=O)[O-])S1	REAL300018536295	0	40	-1.0	-55.49	379.66	8.75	-46.74
CC1=C(C[NH2+]CC2=CSC(C3=CC=CC([N+](=O)[O-])=C3)=N2)C=C(C(=O)[O-])S1	REAL300018536295	1	41	0.0	-80.84	382.61	10.11	-70.73
CC1=C(C[NH2+]CC2=CC=C(N(C)C)C=C2C)C=C(C(=O)[O-])S1	REAL300018536296	0	44	0.0	-71.79	355.06	9.67	-62.12
CC1=C(C[NH2+]CC2=CC=C3CCCC3=C2)C=C(C(=O)[O-])S1	REAL300018536297	0	40	0.0	-73.46	334.30	10.55	-62.91
CC1=C(C[NH2+]C(C)CC2=CC=CC=C2C)C=C(C(=O)[O-])S1	REAL300018536298	0	42	0.0	-70.52	339.56	10.42	-60.10
CC1=C(C[NH2+]C(C)CC2=CC(C)=CC=C2)C=C(C(=O)[O-])S1	REAL300018536299	0	42	0.0	-64.91	345.01	10.66	-54.25
COC1=CC2=C(C=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1)OCO2	REAL300018536300	0	40	0.0	-75.44	342.94	6.67	-68.77
COC1=CC2=C(C=C1CNCC1=C(C)SC(C(=O)[O-])=C1)OCO2	REAL300018536300	1	39	-1.0	-52.67	342.33	5.29	-47.38
COC1=CC(Cl)=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1OC	REAL300018536301	0	41	0.0	-71.75	359.30	8.31	-63.44
COC1=CC(Cl)=C(CNCC2=C(C)SC(C(=O)[O-])=C2)C=C1OC	REAL300018536301	1	40	-1.0	-51.80	361.11	6.95	-44.85
CC1=C(C[NH2+]CC2=CC=CC(OCC(C)C)=C2)C=C(C(=O)[O-])S1	REAL300018536302	0	46	0.0	-74.87	381.72	10.37	-64.50
CC1=C(C[NH2+]CC2=CC=C(OCCN3CCOCC3)C=C2)C=C(C(=O)[O-])S1	REAL300018536303	0	53	0.0	-77.12	428.79	7.51	-69.61
CC1=C(C[NH2+]CC2=CC=C(F)C3=CC=CC=C23)C=C(C(=O)[O-])S1	REAL300018536304	0	39	0.0	-81.08	335.33	10.80	-70.28
C=CCOC1=C(Cl)C=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1OC	REAL300018536305	0	45	0.0	-84.29	402.26	10.00	-74.29
COC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1CN1C=CC=N1	REAL300018536306	0	47	0.0	-81.53	401.66	9.65	-71.88
CC1=C(C[NH2+]CC2=CC=CC=C2OCC(C)C)C=C(C(=O)[O-])S1	REAL300018536307	0	46	0.0	-69.35	380.37	10.43	-58.92
CC1=C(CNCC2=CC=CC=C2OCC(C)C)C=C(C(=O)[O-])S1	REAL300018536307	1	45	-1.0	-51.55	379.78	9.07	-42.48
CC1=C(C[NH2+]CC2=CC=CC3=C2OC(C)(C)C3)C=C(C(=O)[O-])S1	REAL300018536308	0	44	0.0	-70.37	366.09	9.86	-60.51
CC1=C(CNCC2=CC=CC3=C2OC(C)(C)C3)C=C(C(=O)[O-])S1	REAL300018536308	1	43	-1.0	-55.90	363.14	8.48	-47.42
CC1=C(CNCC2=C(Cl)C=NC=C2Cl)C=C(C(=O)[O-])S1	REAL300018536309	0	31	-1.0	-49.29	311.44	6.35	-42.94
CC1=C(C[NH2+]CC2=C(Cl)C=NC=C2Cl)C=C(C(=O)[O-])S1	REAL300018536309	1	32	0.0	-68.22	312.26	7.68	-60.54
CC1=C(CNCC2=NC3=C(CCCC3)S2)C=C(C(=O)[O-])S1	REAL300018536310	0	38	-1.0	-55.50	334.32	7.02	-48.48
CC1=C(C[NH2+]CC2=NC3=C(CCCC3)S2)C=C(C(=O)[O-])S1	REAL300018536310	1	39	0.0	-73.05	337.31	8.39	-64.66
CC1=C(CNCC2=CC=NC=C2Br)C=C(C(=O)[O-])S1	REAL300018536311	0	31	-1.0	-49.81	301.63	6.08	-43.73
CC1=C(C[NH2+]CC2=CC=NC=C2Br)C=C(C(=O)[O-])S1	REAL300018536311	1	32	0.0	-70.36	299.64	7.44	-62.92
CC1=C(C[NH2+]CC(C)(C)N2CCOCC2)C=C(C(=O)[O-])S1	REAL300018536312	0	45	0.0	-70.15	342.04	5.66	-64.49
CC1=C(C[NH2+]CC2=CC(F)=CC(Br)=C2)C=C(C(=O)[O-])S1	REAL300018536313	0	33	0.0	-80.04	316.51	9.32	-70.72
CC1=C(CNCC2=CC(F)=CC(Br)=C2)C=C(C(=O)[O-])S1	REAL300018536313	1	32	-1.0	-49.61	315.71	7.98	-41.63
CC1=C(C[NH2+]C(C)CC2=CC=C(F)C=C2Cl)C=C(C(=O)[O-])S1	REAL300018536314	0	39	0.0	-73.56	344.37	10.45	-63.11
CC1=C(C[NH2+]CC2=CN(C)N=C2C2=CC=CC=C2)C=C(C(=O)[O-])S1	REAL300018536315	0	43	0.0	-74.99	368.79	9.83	-65.16
CC1=C(C[NH2+]CC2=CC=CC(N3C=CC=N3)=C2)C=C(C(=O)[O-])S1	REAL300018536316	0	40	0.0	-80.01	347.92	9.85	-70.16
CC1=C(C[NH2+]CC2=CC=C(C(F)(F)F)C=C2[N+](=O)[O-])C=C(C(=O)[O-])S1	REAL300018536317	0	38	0.0	-86.92	347.63	10.25	-76.67
CC1=C(CNCC2=CC=C(C(F)(F)F)C=C2[N+](=O)[O-])C=C(C(=O)[O-])S1	REAL300018536317	1	37	-1.0	-58.45	347.04	8.89	-49.56
CC1=C(C[NH2+]CC2=CC3=CC=NC=C3C=C2)C=C(C(=O)[O-])S1	REAL300018536318	0	38	0.0	-82.17	330.57	9.14	-73.03
CC1=C(Br)SC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536319	0	33	0.0	-74.70	320.29	9.07	-65.63
CC1=C(C[NH2+]CC2=CC=CC3=NNC=C32)C=C(C(=O)[O-])S1	REAL300018536320	0	36	0.0	-83.60	314.89	7.34	-76.26
CC1=C(C[NH2+]CC2=CC=CC3=CNN=C32)C=C(C(=O)[O-])S1	REAL300018536321	0	36	0.0	-72.66	315.04	7.33	-65.33
CC1=C(C[NH2+]CC2=CC3=CC(Br)=CC=C3O2)C=C(C(=O)[O-])S1	REAL300018536322	0	36	0.0	-77.63	337.93	9.78	-67.85
CC1=C(CNCC2=CC3=CC(Br)=CC=C3O2)C=C(C(=O)[O-])S1	REAL300018536322	1	35	-1.0	-51.09	337.16	8.44	-42.65
CC1=C(C[NH2+]C2CCN(S(C)(=O)=O)CC2)C=C(C(=O)[O-])S1	REAL300018536323	0	41	0.0	-82.95	342.50	4.48	-78.47
COC1=CC(F)=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536324	0	37	0.0	-78.03	324.68	8.01	-70.02
COC1=CC(F)=CC(CNCC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536324	1	36	-1.0	-50.87	323.91	6.67	-44.20
CC1=C(C[NH2+]CC2=CN=C(C(C)(C)C)N=C2)C=C(C(=O)[O-])S1	REAL300018536325	0	43	0.0	-80.78	360.39	8.60	-72.18
CC1=C(CNCC2=CN=C(C(C)(C)C)N=C2)C=C(C(=O)[O-])S1	REAL300018536325	1	42	-1.0	-54.11	357.42	7.23	-46.88
COC1=CC=CC=C1N1CCC([NH2+]CC2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300018536326	0	49	0.0	-72.31	384.72	8.54	-63.77
CC1=C(C[NH2+]CC2=CC=C(C)C=C2Cl)C=C(C(=O)[O-])S1	REAL300018536327	0	36	0.0	-71.71	322.87	9.75	-61.96
CC1=C(CNCC2=CC=C(C)C=C2Cl)C=C(C(=O)[O-])S1	REAL300018536327	1	35	-1.0	-51.56	322.28	8.41	-43.15
COC1=CC=C(OC(F)F)C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536328	0	41	0.0	-74.75	356.16	7.56	-67.19
COC1=CC=C(OC(F)F)C(CNCC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536328	1	40	-1.0	-52.72	355.55	6.19	-46.53
CC1=C(CNCC2=C(Cl)C=CC=C2OC(F)F)C=C(C(=O)[O-])S1	REAL300018536329	0	36	-1.0	-52.78	339.96	7.34	-45.44
CC1=C(C[NH2+]CC2=C(Cl)C=CC=C2OC(F)F)C=C(C(=O)[O-])S1	REAL300018536329	1	37	0.0	-69.59	340.74	8.69	-60.90
CC1=C(C[NH2+]CC2=CC=C([N+](=O)[O-])C(Cl)=C2)C=C(C(=O)[O-])S1	REAL300018536330	0	35	0.0	-94.46	330.24	9.70	-84.76
CC1=C(CNCC2=CC=C([N+](=O)[O-])C(Cl)=C2)C=C(C(=O)[O-])S1	REAL300018536330	1	34	-1.0	-57.29	327.29	8.33	-48.96
CC1=C(C[NH2+]CCC2=CC=CC(Cl)=C2)C=C(C(=O)[O-])S1	REAL300018536331	0	36	0.0	-75.46	327.00	9.94	-65.52
CC1=C(C[NH2+]CC2=CC=CC(OCCCC3=CC=CC=C3)=C2)C=C(C(=O)[O-])S1	REAL300018536332	0	53	0.0	-76.68	443.02	13.48	-63.20
CC1=C(C[NH2+]C2CCCC2C2=CC=CC=C2)C=C(C(=O)[O-])S1	REAL300018536333	0	43	0.0	-68.65	347.75	10.95	-57.70
CC1=C(C[NH2+]CC2=CC=C(OC3=CC=CN=C3)C(C)=C2)C=C(C(=O)[O-])S1	REAL300018536334	0	46	0.0	-79.20	394.87	10.53	-68.67
CC1=C(C[NH2+]C(C)CC2=CC=C(F)C=C2Br)C=C(C(=O)[O-])S1	REAL300018536335	0	39	0.0	-73.42	347.86	10.51	-62.91
CC1=C(C[NH2+]CC2=CN=C(C3=CC=C(C)C=C3)S2)C=C(C(=O)[O-])S1	REAL300018536336	0	42	0.0	-77.01	375.99	10.36	-66.65
CC1=C(C[NH2+]CC2=CC(Cl)=CC3=CC=CN=C32)C=C(C(=O)[O-])S1	REAL300018536337	0	38	0.0	-71.08	345.28	9.68	-61.40
CC1=C(C[NH2+]CC2=C(Cl)C=CC3=CC=CN=C32)C=C(C(=O)[O-])S1	REAL300018536338	0	38	0.0	-64.26	343.32	9.59	-54.67
CC1=C(CNCC2=C(Cl)C=CC3=CC=CN=C32)C=C(C(=O)[O-])S1	REAL300018536338	1	37	-1.0	-55.74	340.37	8.21	-47.53
CC1=C(C[NH2+]CC2=CC=C(F)C3=CC=CN=C23)C=C(C(=O)[O-])S1	REAL300018536339	0	38	0.0	-75.18	334.18	9.21	-65.97
CC1=C(C[NH2+]CC2=CC(F)=CC3=CC=CN=C32)C=C(C(=O)[O-])S1	REAL300018536340	0	38	0.0	-72.23	334.99	9.24	-62.99
CC1=C(C[NH2+]CC2=CC=C(Cl)C3=CC=CN=C23)C=C(C(=O)[O-])S1	REAL300018536341	0	38	0.0	-74.43	343.03	9.60	-64.83
CC1=C(C[NH2+]CC2=CC=C(S(C)=O)C=C2)C=C(C(=O)[O-])S1	REAL300018536342	0	38	0.0	-88.96	341.00	7.23	-81.73
CC1=C(CNCC2=CC=C([N+](=O)[O-])C=C2Cl)C=C(C(=O)[O-])S1	REAL300018536343	0	34	-1.0	-54.31	329.09	8.42	-45.89
CC1=C(C[NH2+]CC2=CC=C([N+](=O)[O-])C=C2Cl)C=C(C(=O)[O-])S1	REAL300018536343	1	35	0.0	-86.93	329.68	9.76	-77.17
CC1=C(C[NH2+]CC2=CC=CN2CCC(C)C)C=C(C(=O)[O-])S1	REAL300018536344	0	46	0.0	-74.78	376.75	11.04	-63.74
CC1=C(C[NH2+]CC2=CC=C(C3=C(F)C=CC=C3F)O2)C=C(C(=O)[O-])S1	REAL300018536345	0	40	0.0	-75.99	364.30	10.71	-65.28
CC1=C(CNCC2=CC=C(C3=C(F)C=CC=C3F)O2)C=C(C(=O)[O-])S1	REAL300018536345	1	39	-1.0	-57.09	360.54	9.33	-47.76
CC1=C(C[NH2+]CC2=CC=C(C3=CC=C(F)C=C3C)O2)C=C(C(=O)[O-])S1	REAL300018536346	0	43	0.0	-76.46	376.69	11.29	-65.17
CC1=C(CNCC2=CC=C(C3=CC=C(F)C=C3C)O2)C=C(C(=O)[O-])S1	REAL300018536346	1	42	-1.0	-50.89	375.18	9.94	-40.95
CCC1=CC=C(C2=CC=C(C[NH2+]CC3=C(C)SC(C(=O)[O-])=C3)O2)C=C1	REAL300018536347	0	46	0.0	-74.34	391.89	11.97	-62.37
CCC1=CC=C(C2=CC=C(CNCC3=C(C)SC(C(=O)[O-])=C3)O2)C=C1	REAL300018536347	1	45	-1.0	-53.21	388.94	10.60	-42.61
COC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C(OC(F)F)=C1	REAL300018536348	0	41	0.0	-78.80	356.13	7.58	-71.22
COC1=CC=C(CNCC2=C(C)SC(C(=O)[O-])=C2)C(OC(F)F)=C1	REAL300018536348	1	40	-1.0	-55.02	355.53	6.21	-48.81
CCN1C=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C(C2=CC=CC=C2)=N1	REAL300018536349	0	46	0.0	-74.40	389.69	10.68	-63.72
CC1=C(C[NH2+]CC2=CC=C3CCCCC3=C2)C=C(C(=O)[O-])S1	REAL300018536350	0	43	0.0	-72.94	351.46	11.14	-61.80
CC1=C(C[NH2+]C2CCC(C3CCCCC3)CC2)C=C(C(=O)[O-])S1	REAL300018536351	0	52	0.0	-70.23	379.53	11.85	-58.38
CC1=C(C[NH2+]CC(C)C2=CC=C(C)C=C2)C=C(C(=O)[O-])S1	REAL300018536352	0	42	0.0	-72.36	346.18	10.63	-61.73
COC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1C(C)(C)C	REAL300018536353	0	49	0.0	-75.74	390.24	10.64	-65.10
CC1=C(C[NH2+]CC2=CC=CC(OC(C)(C)C)=C2)C=C(C(=O)[O-])S1	REAL300018536354	0	46	0.0	-75.22	369.97	9.79	-65.43
CC1=C(C[NH2+]CC2=CC=C(S(N)(=O)=O)C=C2)C=C(C(=O)[O-])S1	REAL300018536355	0	38	0.0	-87.20	343.03	3.59	-83.61
CC1=C(C[NH2+]C2CCC3=CC=CC(Cl)=C3C2)C=C(C(=O)[O-])S1	REAL300018536356	0	40	0.0	-70.59	340.16	10.62	-59.97
CCOC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C(C)=C1	REAL300018536357	0	43	0.0	-75.42	354.94	9.50	-65.92
COC1=CC(C)=CC=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536358	0	40	0.0	-69.79	338.31	8.67	-61.12
COC1=CC(C)=CC=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536358	1	39	-1.0	-51.70	337.72	7.32	-44.38
CC1=C(C[NH2+]CC2CCC3=CC=CC=C3C2)C=C(C(=O)[O-])S1	REAL300018536359	0	43	0.0	-76.45	348.33	11.09	-65.36
CC1=C(C[NH2+]CC2=CC(Cl)=CC(Cl)=C2N)C=C(C(=O)[O-])S1	REAL300018536360	0	35	0.0	-77.53	330.43	7.74	-69.79
CC1=C(CNCC2=CC(Cl)=CC(Cl)=C2N)C=C(C(=O)[O-])S1	REAL300018536360	1	34	-1.0	-49.07	329.93	6.38	-42.69
CC1=C(C[NH2+]C2CCC(C3=CC=C(F)C=C3)C2)C=C(C(=O)[O-])S1	REAL300018536361	0	43	0.0	-75.53	354.41	11.09	-64.44
COCC1=CSC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536362	0	37	0.0	-73.06	335.09	7.49	-65.57
CCCC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)S1	REAL300018536363	0	39	0.0	-70.46	343.86	10.11	-60.35
CC1=C(C[NH2+]CC2=CC=CC([N+](=O)[O-])=C2C)C=C(C(=O)[O-])S1	REAL300018536364	0	38	0.0	-89.56	327.21	9.71	-79.85
CC1=C(C[NH2+]CC2=CC=C(Br)C(C)=C2)C=C(C(=O)[O-])S1	REAL300018536365	0	36	0.0	-77.81	328.25	9.83	-67.98
COC1=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=CC=C1Cl	REAL300018536366	0	37	0.0	-81.47	335.10	8.51	-72.96
COC1=CC=CC(C)=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536367	0	40	0.0	-68.84	333.06	8.55	-60.29
COC1=CC=CC(C)=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536367	1	39	-1.0	-51.83	333.78	7.20	-44.63
CC1=C(C[NH2+]CC2=C3OC=CC3=CC=C2)C=C(C(=O)[O-])S1	REAL300018536368	0	36	0.0	-74.48	316.11	8.97	-65.51
CC1=C(CNCC2=NN(C3=CC=CC=C3)C=C2)C=C(C(=O)[O-])S1	REAL300018536369	0	39	-1.0	-55.33	344.69	8.39	-46.94
CC1=C(C[NH2+]CC2=NN(C3=CC=CC=C3)C=C2)C=C(C(=O)[O-])S1	REAL300018536369	1	40	0.0	-72.90	347.65	9.77	-63.13
CC1=C(C[NH2+]CC2=CN=C(C(F)(F)F)S2)C=C(C(=O)[O-])S1	REAL300018536370	0	32	0.0	-83.45	315.63	7.07	-76.38
CC1=C(CNCC2=CN=C(C(F)(F)F)S2)C=C(C(=O)[O-])S1	REAL300018536370	1	31	-1.0	-51.40	314.06	5.71	-45.69
CC1=C(CNCC2=NN3CCCCC3=C2)C=C(C(=O)[O-])S1	REAL300018536371	0	39	-1.0	-54.50	330.39	6.60	-47.90
CC1=C(C[NH2+]CC2=NN3CCCCC3=C2)C=C(C(=O)[O-])S1	REAL300018536371	1	40	0.0	-69.83	333.36	7.98	-61.85
CC1=C(C[NH2+]C2CC3=CC=C(Cl)C=C3C2)C=C(C(=O)[O-])S1	REAL300018536372	0	37	0.0	-78.42	328.08	10.25	-68.17
CC1=C(CNCC2=CC3=C(C=N2)OCCO3)C=C(C(=O)[O-])S1	REAL300018536373	0	37	-1.0	-54.43	325.27	4.63	-49.80
CC1=C(C[NH2+]CC2=CC3=C(C=N2)OCCO3)C=C(C(=O)[O-])S1	REAL300018536373	1	38	0.0	-73.69	328.23	6.00	-67.69
CC1=C(C[NH2+]CC2=CN=C3C=CC(Cl)=CN23)C=C(C(=O)[O-])S1	REAL300018536374	0	36	0.0	-80.62	332.32	9.59	-71.03
CC1=C(CNCC2=CN=C3C=CC(Cl)=CN23)C=C(C(=O)[O-])S1	REAL300018536374	1	35	-1.0	-55.62	330.17	8.23	-47.39
CC1=C(C[NH2+]CC2=CN=C3C(C)=CC=CN23)C=C(C(=O)[O-])S1	REAL300018536375	0	39	0.0	-82.55	337.05	9.68	-72.87
CC1=C(CNCC2=CN=C3C(C)=CC=CN23)C=C(C(=O)[O-])S1	REAL300018536375	1	38	-1.0	-59.14	334.90	8.32	-50.82
CC1=C(C[NH2+]CC2=CN=C(Br)N2C)C=C(C(=O)[O-])S1	REAL300018536376	0	33	0.0	-83.70	310.18	7.55	-76.15
CC1=C(CNCC2=CN=C(Br)N2C)C=C(C(=O)[O-])S1	REAL300018536376	1	32	-1.0	-53.94	309.54	6.15	-47.79
CC1=C(CNCC2=CN(C3=CC=C(F)C=C3)N=N2)C=C(C(=O)[O-])S1	REAL300018536377	0	38	-1.0	-54.91	345.12	7.16	-47.75
CC1=C(C[NH2+]CC2=CN(C3=CC=C(F)C=C3)N=N2)C=C(C(=O)[O-])S1	REAL300018536377	1	39	0.0	-79.33	348.88	8.55	-70.78
CC1=C(C[NH2+]CC2=CC(C(F)(F)F)=NN2)C=C(C(=O)[O-])S1	REAL300018536378	0	33	0.0	-86.89	310.62	6.00	-80.89
CC1=C(CNCC2=CC(C(F)(F)F)=NN2)C=C(C(=O)[O-])S1	REAL300018536378	1	32	-1.0	-52.68	309.98	4.59	-48.09
CC1=C(C[NH2+]CC2=CC3=C(F)C=CC=C3N2)C=C(C(=O)[O-])S1	REAL300018536379	0	37	0.0	-80.33	327.95	8.67	-71.66
CC1=C(C[NH2+]CC2=CC3=CC=C(F)C=C3N2)C=C(C(=O)[O-])S1	REAL300018536380	0	37	0.0	-82.07	327.06	8.66	-73.41
CCOC1=CC=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=N1	REAL300018536381	0	39	0.0	-72.90	337.82	6.23	-66.67
CCOC1=CC=CC(CNCC2=C(C)SC(C(=O)[O-])=C2)=N1	REAL300018536381	1	38	-1.0	-52.19	334.86	4.86	-47.33
CC1=C(C[NH2+]CC2=CC=CC(Cl)=C2C)C=C(C(=O)[O-])S1	REAL300018536382	0	36	0.0	-76.40	317.66	9.71	-66.69
CC1=C(C[NH2+]CC2=CC3=CC=NC=C3S2)C=C(C(=O)[O-])S1	REAL300018536383	0	35	0.0	-78.58	320.92	8.40	-70.18
CC1=C(C[NH2+]CC2=CN=C3C=CC=C(C)N23)C=C(C(=O)[O-])S1	REAL300018536384	0	39	0.0	-80.83	324.41	9.38	-71.45
CC1=C(CNCC2=CN=C3C=CC=C(C)N23)C=C(C(=O)[O-])S1	REAL300018536384	1	38	-1.0	-59.68	321.61	8.02	-51.66
CC1=C(C[NH2+]C(C)CCC2=NNC3=CC=CC=C32)C=C(C(=O)[O-])S1	REAL300018536385	0	45	0.0	-75.38	372.82	9.37	-66.01
CC1=C(C[NH2+]CC2=CC(C)=CC(Cl)=C2)C=C(C(=O)[O-])S1	REAL300018536386	0	36	0.0	-75.32	326.94	9.80	-65.52
COCC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1	REAL300018536387	0	40	0.0	-75.55	343.83	8.38	-67.17
CC1=C(C[NH2+]CC2=CC3=CC=CC(F)=C3N=C2)C=C(C(=O)[O-])S1	REAL300018536388	0	38	0.0	-89.62	336.98	9.09	-80.53
CC1=C(C[NH2+]CC2=CC3=CC=CN=C3C(C)=C2)C=C(C(=O)[O-])S1	REAL300018536389	0	41	0.0	-80.76	350.01	9.84	-70.92
CCCOC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1C	REAL300018536390	0	46	0.0	-76.38	382.49	10.43	-65.95
COC1=C(C)C=NC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1C	REAL300018536391	0	42	0.0	-70.67	351.29	7.45	-63.22
COC1=C(C)C=NC(CNCC2=C(C)SC(C(=O)[O-])=C2)=C1C	REAL300018536391	1	41	-1.0	-52.83	350.46	6.11	-46.72
COC1=CC2=CC=CC=C2C=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536392	0	43	0.0	-74.08	362.67	10.28	-63.80
COC1=CC2=CC=CC=C2C=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536392	1	42	-1.0	-55.34	360.04	8.88	-46.46
CC1=C(C[NH2+]C2CCCCC23CCCC3)C=C(C(=O)[O-])S1	REAL300018536393	0	46	0.0	-66.21	338.64	10.35	-55.86
CC1=C(C[NH2+]CC2=CC=C(S(C)(=O)=O)S2)C=C(C(=O)[O-])S1	REAL300018536394	0	36	0.0	-84.36	342.64	5.34	-79.02
CC1=C(CNCC2=CC=C(S(C)(=O)=O)S2)C=C(C(=O)[O-])S1	REAL300018536394	1	35	-1.0	-58.45	342.00	3.94	-54.51
CC1=C(C[NH2+]CC2=C3N=CC(Br)=CN3N=C2)C=C(C(=O)[O-])S1	REAL300018536395	0	35	0.0	-74.69	332.67	8.18	-66.51
CC1=C(CNCC2=C3N=CC(Br)=CN3N=C2)C=C(C(=O)[O-])S1	REAL300018536395	1	34	-1.0	-54.58	332.82	6.80	-47.78
CC1=C(C[NH2+]CC2=CC=C(C3=CC=C(C(C)(C)C)C=C3)O2)C=C(C(=O)[O-])S1	REAL300018536396	0	52	0.0	-74.51	425.92	12.86	-61.65
CC1=C(CNCC2=CC=C(C3=CC=C(C(C)(C)C)C=C3)O2)C=C(C(=O)[O-])S1	REAL300018536396	1	51	-1.0	-52.87	422.16	11.48	-41.39
CC1=C(C[NH2+]C2CCN(CC3=CC=CC=C3)C(C)C2)C=C(C(=O)[O-])S1	REAL300018536397	0	51	0.0	-71.04	390.12	9.30	-61.74
CC1=C(CNC2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C=C(C(=O)[O-])S1	REAL300018536397	1	51	0.0	-66.64	396.33	11.21	-55.43
CC1=C(CNC2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C=C(C(=O)[O-])S1	REAL300018536397	1	51	0.0	-72.33	400.86	10.76	-61.57
CC1=C(C[NH2+]C2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C=C(C(=O)[O-])S1	REAL300018536397	1	52	1.0	-132.76	393.16	11.60	-121.16
CC1=C(C[NH2+]C2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C=C(C(=O)[O-])S1	REAL300018536397	1	52	1.0	-136.54	389.08	11.39	-125.15
CCC(C)CN(C)C1=CC=C(F)C=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536398	0	53	0.0	-69.04	412.48	11.84	-57.20
CCC(C)CN(C)C1=CC=C(F)C=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536398	1	52	-1.0	-51.64	412.65	10.96	-40.68
CCCCCN(C)C1=CC=C(F)C=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536399	0	53	0.0	-71.53	431.20	11.77	-59.76
CCCCCN(C)C1=CC=C(F)C=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536399	1	52	-1.0	-52.08	428.74	10.23	-41.85
CC1=C(C[NH2+]CC2=CC=C(C(F)F)C=C2)C=C(C(=O)[O-])S1	REAL300018536400	0	36	0.0	-79.92	322.96	9.57	-70.35
CC1=C(C[NH2+]CC2=CC3=CC(Cl)=CN=C3O2)C=C(C(=O)[O-])S1	REAL300018536401	0	35	0.0	-80.01	328.18	6.62	-73.39
CC1=C(CNCC2=CC3=CC(Cl)=CN=C3O2)C=C(C(=O)[O-])S1	REAL300018536401	1	34	-1.0	-52.62	327.40	5.28	-47.34
CC1=C(C[NH2+]CC2=CC=CC3=C2CCC3)C=C(C(=O)[O-])S1	REAL300018536402	0	40	0.0	-72.68	332.98	10.47	-62.21
CC1=C(CNCC2=CN(C)N=C2[N+](=O)[O-])C=C(C(=O)[O-])S1	REAL300018536403	0	34	-1.0	-67.98	315.65	6.63	-61.35
CC1=C(C[NH2+]CC2=CN(C)N=C2[N+](=O)[O-])C=C(C(=O)[O-])S1	REAL300018536403	1	35	0.0	-89.81	316.94	8.03	-81.78
CC1=C(CNCC2=NC(Cl)=CS2)C=C(C(=O)[O-])S1	REAL300018536404	0	28	-1.0	-53.29	290.68	4.82	-48.47
CC1=C(C[NH2+]CC2=NC(Cl)=CS2)C=C(C(=O)[O-])S1	REAL300018536404	1	29	0.0	-78.20	290.53	6.21	-71.99
CC1=C(C[NH2+]CC2=CN=C3C=CC(Br)=CN23)C=C(C(=O)[O-])S1	REAL300018536405	0	36	0.0	-80.60	336.88	9.70	-70.90
CC1=C(CNCC2=CN=C3C=CC(Br)=CN23)C=C(C(=O)[O-])S1	REAL300018536405	1	35	-1.0	-55.56	334.73	8.33	-47.23
CC1=C(C[NH2+]CC2=NC=CC3=CC=CC=C32)C=C(C(=O)[O-])S1	REAL300018536406	0	38	0.0	-75.79	326.49	8.93	-66.86
CC1=C(CNCC2=NC=CC3=CC=CC=C32)C=C(C(=O)[O-])S1	REAL300018536406	1	37	-1.0	-54.54	325.73	7.59	-46.95
COC1=CC=CC(Cl)=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536407	0	36	-1.0	-51.86	330.22	7.07	-44.79
COC1=CC=CC(Cl)=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536407	1	37	0.0	-65.13	330.98	8.42	-56.71
CC1=NC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)N1C1=CC=CC=C1	REAL300018536408	0	43	0.0	-72.64	368.60	10.92	-61.72
CC1=NC=C(CNCC2=C(C)SC(C(=O)[O-])=C2)N1C1=CC=CC=C1	REAL300018536408	1	42	-1.0	-55.75	364.83	9.55	-46.20
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1	REAL300018536409	0	51	0.0	-77.22	423.60	13.41	-63.81
CCCN1N=C(C)C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1C	REAL300018536410	0	45	0.0	-75.64	373.73	9.02	-66.62
CCCN1N=C(C)C(CNCC2=C(C)SC(C(=O)[O-])=C2)=C1C	REAL300018536410	1	44	-1.0	-54.05	374.12	7.65	-46.40
CCN(CC)C1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1F	REAL300018536411	0	47	0.0	-80.72	390.03	9.83	-70.89
CCOC1CC([NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C12CCCC2	REAL300018536412	0	47	0.0	-66.92	370.86	9.71	-57.21
COC1=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C(SC)C=C1OC	REAL300018536413	0	45	0.0	-74.61	383.11	8.78	-65.83
COC1=CC(CNCC2=C(C)SC(C(=O)[O-])=C2)=C(SC)C=C1OC	REAL300018536413	1	44	-1.0	-54.26	382.47	7.44	-46.82
CC1=C(C[NH2+]C2CCN(C3=CC=C(N(C)C)C=C3)CC2)C=C(C(=O)[O-])S1	REAL300018536414	0	53	0.0	-74.29	408.51	9.36	-64.93
CC1=C(C[NH2+]C(C)CCC2=CC=CC=C2[N+](=O)[O-])C=C(C(=O)[O-])S1	REAL300018536415	0	44	0.0	-75.27	365.24	11.14	-64.13
CCCC(C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300018536416	0	45	0.0	-74.02	365.79	11.25	-62.77
CC1=C(C[NH2+]C2CC(C)CC(C3=CC=CC=C3)C2)C=C(C(=O)[O-])S1	REAL300018536417	0	49	0.0	-65.88	365.88	12.48	-53.40
CC1=C(C[NH2+]CC2=CC(F)=CC=C2OC(C)C)C=C(C(=O)[O-])S1	REAL300018536418	0	43	0.0	-71.35	363.07	9.64	-61.71
CC1=C(CNCC2=CC(F)=CC=C2OC(C)C)C=C(C(=O)[O-])S1	REAL300018536418	1	42	-1.0	-50.48	362.52	8.25	-42.23
CC1=C(CNCC2=NC3=CC=C(F)C=C3S2)C=C(C(=O)[O-])S1	REAL300018536419	0	34	-1.0	-52.63	327.00	6.77	-45.86
CC1=C(C[NH2+]CC2=NC3=CC=C(F)C=C3S2)C=C(C(=O)[O-])S1	REAL300018536419	1	35	0.0	-77.36	326.86	8.17	-69.19
CC1=C(C[NH2+]CC2=CC(F)=CC=C2OC(F)F)C=C(C(=O)[O-])S1	REAL300018536420	0	37	0.0	-76.67	333.10	8.35	-68.32
CC1=C(CNCC2=CC(F)=CC=C2OC(F)F)C=C(C(=O)[O-])S1	REAL300018536420	1	36	-1.0	-51.27	332.48	6.99	-44.28
COC1=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=CC2=CC=CC=C21	REAL300018536421	0	43	0.0	-78.47	363.25	10.25	-68.22
CCOC1=CN=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536422	0	39	0.0	-79.00	335.85	7.06	-71.94
CCOC1=CN=CC(CNCC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536422	1	38	-1.0	-54.21	332.08	5.68	-48.53
CCOC1=CC(F)=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536423	0	40	0.0	-78.10	346.56	8.93	-69.17
CCOC1=CC(F)=CC(CNCC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536423	1	39	-1.0	-50.97	345.77	7.59	-43.38
COC1=CC=C(C(C)C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1	REAL300018536424	0	43	0.0	-75.10	354.29	9.24	-65.86
CC1=C(C[NH2+]CC2=CC(C3CC3)=NN2C)C=C(C(=O)[O-])S1	REAL300018536425	0	40	0.0	-81.77	341.88	8.31	-73.46
CC1=C(CNCC2=CC(C3CC3)=NN2C)C=C(C(=O)[O-])S1	REAL300018536425	1	39	-1.0	-55.98	338.93	6.95	-49.03
CC1=C(C[NH2+]C2CCC3(CCCCC3)CC2)C=C(C(=O)[O-])S1	REAL300018536426	0	49	0.0	-69.31	356.26	10.51	-58.80
CC1=C(C[NH2+]C(C)C(C)C2=CC=CC=C2)C=C(C(=O)[O-])S1	REAL300018536427	0	42	0.0	-69.15	339.33	10.31	-58.84
CC1=C(C[NH2+]C2CC3=C(C2)C2=CC=CC=C2N3)C=C(C(=O)[O-])S1	REAL300018536428	0	41	0.0	-79.39	342.97	9.76	-69.63
CC1=C(C[NH2+]C2CN(CC3=CC=CC=C3)CC2C)C=C(C(=O)[O-])S1	REAL300018536429	0	48	0.0	-71.07	381.90	9.26	-61.81
COC1=CC=CC2=C(C[NH2+]CC3=C(C)SC(C(=O)[O-])=C3)C=CC=C12	REAL300018536430	0	43	0.0	-78.18	358.14	10.12	-68.06
CC1=C(C[NH2+]CC2=CC=NN2CC2CC2)C=C(C(=O)[O-])S1	REAL300018536431	0	40	0.0	-77.13	332.42	8.37	-68.76
CC1=C(CNCC2=CC=NN2CC2CC2)C=C(C(=O)[O-])S1	REAL300018536431	1	39	-1.0	-58.67	339.10	7.21	-51.46
CC1=C(C[NH2+]C(C)CCC2=CC=CN=C2)C=C(C(=O)[O-])S1	REAL300018536432	0	41	0.0	-74.40	340.56	8.99	-65.41
CC1=C(C[NH2+]CC2=CC=CC(C(C)C)=C2)C=C(C(=O)[O-])S1	REAL300018536433	0	42	0.0	-73.37	349.79	10.58	-62.79
CC1=C(CNCC2=CC=C(S(N)(=O)=O)O2)C=C(C(=O)[O-])S1	REAL300018536434	0	34	-1.0	-58.98	323.21	0.40	-58.58
CC1=C(C[NH2+]CC2=CC=C(S(N)(=O)=O)O2)C=C(C(=O)[O-])S1	REAL300018536434	1	35	0.0	-85.03	326.93	1.80	-83.23
CC1=C(C[NH2+]C2CC=C(C3=CC=C(F)C=C3)CC2)C=C(C(=O)[O-])S1	REAL300018536435	0	44	0.0	-75.12	367.62	11.68	-63.44
CC1=C(C[NH2+]C2CCC3(CCOCC3)CC2)C=C(C(=O)[O-])S1	REAL300018536436	0	47	0.0	-73.46	347.79	8.16	-65.30
COC1=CN=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1C	REAL300018536437	0	39	0.0	-77.62	327.30	6.80	-70.82
COC1=CN=CC(CNCC2=C(C)SC(C(=O)[O-])=C2)=C1C	REAL300018536437	1	38	-1.0	-53.92	326.67	5.33	-48.59
CC1=C(C[NH2+]CC2=CC=CC(Cl)=C2N)C=C(C(=O)[O-])S1	REAL300018536438	0	35	0.0	-75.91	313.76	7.23	-68.68
CC1=C(CNCC2=CC=CC(Cl)=C2N)C=C(C(=O)[O-])S1	REAL300018536438	1	34	-1.0	-51.79	312.05	5.78	-46.01
CC1=C(C[NH2+]CCC2=CC=C(F)C=C2Cl)C=C(C(=O)[O-])S1	REAL300018536439	0	36	0.0	-74.30	330.43	9.90	-64.40
CC1=C(C[NH2+]CC2=CC3=CN=CC=C3O2)C=C(C(=O)[O-])S1	REAL300018536440	0	35	0.0	-79.86	312.17	7.45	-72.41
CC1=C(CNCC2=CC3=CN=CC=C3O2)C=C(C(=O)[O-])S1	REAL300018536440	1	34	-1.0	-52.56	310.60	6.10	-46.46
CC1=C(C[NH2+]CC2=CC=C(C(F)(F)F)S2)C=C(C(=O)[O-])S1	REAL300018536441	0	33	0.0	-78.35	320.43	8.96	-69.39
CC1=C(C[NH2+]CC2=CC3=C(C)C=CC=C3N2)C=C(C(=O)[O-])S1	REAL300018536442	0	40	0.0	-79.20	342.39	9.24	-69.96
CC1=C(C[NH2+]CC2=CSC(C(F)(F)F)=C2)C=C(C(=O)[O-])S1	REAL300018536443	0	33	0.0	-81.05	319.38	8.79	-72.26
CC1=C(CNCC2=CSC(C(F)(F)F)=C2)C=C(C(=O)[O-])S1	REAL300018536443	1	32	-1.0	-53.00	316.42	7.42	-45.58
CCCOC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C(C)=C1	REAL300018536444	0	46	0.0	-75.24	376.41	10.31	-64.93
COC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1OC1CC1	REAL300018536445	0	45	0.0	-81.94	379.35	9.52	-72.42
CC1=C(C[NH2+]C2CCC3(CCCC3)CC2)C=C(C(=O)[O-])S1	REAL300018536446	0	46	0.0	-69.89	345.62	10.19	-59.70
CC1=C(C[NH2+]CC2=CC=C(C(F)F)N=C2)C=C(C(=O)[O-])S1	REAL300018536447	0	35	0.0	-82.41	318.21	7.71	-74.70
CC1=C(CNCC2=CC=C(C(F)F)N=C2)C=C(C(=O)[O-])S1	REAL300018536447	1	34	-1.0	-51.57	317.41	6.39	-45.18
CC1=C(C[NH2+]C2CCC3=CC=CC=C3CC2)C=C(C(=O)[O-])S1	REAL300018536448	0	43	0.0	-71.41	339.91	10.64	-60.77
CC1=C(CNCC2=NC=C(Br)S2)C=C(C(=O)[O-])S1	REAL300018536449	0	28	-1.0	-51.08	295.40	5.13	-45.95
CC1=C(C[NH2+]CC2=NC=C(Br)S2)C=C(C(=O)[O-])S1	REAL300018536449	1	29	0.0	-76.03	295.24	6.52	-69.51
CC1=C(C[NH2+]C2CCCC3=CC=CC=C3C2)C=C(C(=O)[O-])S1	REAL300018536450	0	43	0.0	-70.77	340.15	10.63	-60.14
CC1=C(C[NH2+]CC2=CN(C)N=C2C(F)F)C=C(C(=O)[O-])S1	REAL300018536451	0	36	0.0	-79.33	318.99	7.31	-72.02
CC1=C(CNCC2=CN(C)N=C2C(F)F)C=C(C(=O)[O-])S1	REAL300018536451	1	35	-1.0	-56.88	320.25	5.98	-50.90
CC1=C(C[NH2+]C(C)C2=CC=C(C3=CC=CC=C3)C=N2)C=C(C(=O)[O-])S1	REAL300018536452	0	45	0.0	-70.71	374.19	11.00	-59.71
CC1=C(CNC(C)C2=CC=C(C3=CC=CC=C3)C=N2)C=C(C(=O)[O-])S1	REAL300018536452	1	44	-1.0	-54.13	375.13	9.83	-44.30
CCC1(CC)CCC([NH2+]CC2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300018536453	0	48	0.0	-69.86	350.41	9.90	-59.96
CC1=C(C[NH2+]CC2=CC=CC3=C2CCOC3)C=C(C(=O)[O-])S1	REAL300018536454	0	41	0.0	-75.87	335.59	8.61	-67.26
CC1=C(C[NH2+]CC2CC2C2=CC=C(F)C=C2)C=C(C(=O)[O-])S1	REAL300018536455	0	40	0.0	-73.53	339.00	10.59	-62.94
CC1=C(C[NH2+]C(C)CC2=COC3=CC=CC=C23)C=C(C(=O)[O-])S1	REAL300018536456	0	42	0.0	-65.79	350.09	10.33	-55.46
CC1=C(C[NH2+]CC2=CC=CC(S(N)(=O)=O)=C2)C=C(C(=O)[O-])S1	REAL300018536457	0	38	0.0	-87.71	343.80	3.60	-84.11
CC1=C(CNCC2=CC=CC(S(N)(=O)=O)=C2)C=C(C(=O)[O-])S1	REAL300018536457	1	37	-1.0	-62.47	340.79	2.24	-60.23
CC1=C(C[NH2+]CC2=CC3=CC=C(C)C=C3N2)C=C(C(=O)[O-])S1	REAL300018536458	0	40	0.0	-79.12	342.81	9.26	-69.86
CC1=C(CNCC2=NC=C(C(F)(F)F)S2)C=C(C(=O)[O-])S1	REAL300018536459	0	31	-1.0	-51.20	313.62	5.62	-45.58
CC1=C(C[NH2+]CC2=CC=CC(F)=C2OC(F)F)C=C(C(=O)[O-])S1	REAL300018536460	0	37	0.0	-77.76	333.02	8.37	-69.39
CC1=C(CNCC2=CC=CC(F)=C2OC(F)F)C=C(C(=O)[O-])S1	REAL300018536460	1	36	-1.0	-57.37	330.42	6.96	-50.41
CC1=C(C[NH2+]CC2=C(C)C([N+](=O)[O-])=CC=C2C)C=C(C(=O)[O-])S1	REAL300018536461	0	41	0.0	-83.51	348.01	10.30	-73.21
CC1=C(C[NH2+]C2CCCCC(C3=CC=CC=C3)C2)C=C(C(=O)[O-])S1	REAL300018536462	0	49	0.0	-72.84	377.34	11.93	-60.91
CC1=C(C[NH2+]CC2=CC3=CC=CN=C3O2)C=C(C(=O)[O-])S1	REAL300018536463	0	35	0.0	-79.19	311.41	6.12	-73.07
CC1=C(CNCC2=CC3=CC=CN=C3O2)C=C(C(=O)[O-])S1	REAL300018536463	1	34	-1.0	-55.44	310.64	4.78	-50.66
CC1=C(C[NH2+]CC2=CC=C(C3=CC(C)=CC(C)=C3)C=C2)C=C(C(=O)[O-])S1	REAL300018536464	0	49	0.0	-76.60	405.81	13.37	-63.23
CC1=C(C[NH2+]C2CCCC2C2=CC=C(Cl)C=C2)C=C(C(=O)[O-])S1	REAL300018536465	0	43	0.0	-72.88	363.87	11.46	-61.42
CC1=C(C[NH2+]CC2=CC=C(N3C=NC=N3)C(C)=C2)C=C(C(=O)[O-])S1	REAL300018536466	0	42	0.0	-83.94	358.49	12.11	-71.83
CC1=C(C[NH2+]C2CCCC(C(C)(C)C)CC2)C=C(C(=O)[O-])S1	REAL300018536467	0	51	0.0	-69.47	368.11	10.52	-58.95
CC1=C(C[NH2+]CC2=CC3=CC(F)=CC=C3O2)C=C(C(=O)[O-])S1	REAL300018536468	0	36	0.0	-78.68	323.06	9.24	-69.44
CC1=C(CNCC2=CC3=CC(F)=CC=C3O2)C=C(C(=O)[O-])S1	REAL300018536468	1	35	-1.0	-51.58	322.28	7.90	-43.68
CC1=C(C[NH2+]CC2=CC=C(OCC(F)F)C=C2)C=C(C(=O)[O-])S1	REAL300018536469	0	40	0.0	-81.83	353.16	9.18	-72.65
CC1=C(C[NH2+]CC2=CC3=C(C=C2OC(F)F)OCO3)C=C(C(=O)[O-])S1	REAL300018536470	0	40	0.0	-80.90	352.65	6.95	-73.95
CC1=C(CNCC2=CC3=C(C=C2OC(F)F)OCO3)C=C(C(=O)[O-])S1	REAL300018536470	1	39	-1.0	-54.68	352.04	5.58	-49.10
COC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C(Br)=C1	REAL300018536471	0	37	0.0	-73.31	334.53	8.48	-64.83
COC1=CC=C(CNCC2=C(C)SC(C(=O)[O-])=C2)C(Br)=C1	REAL300018536471	1	36	-1.0	-51.98	333.94	7.13	-44.85
COCC1=CC=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536472	0	40	0.0	-75.53	344.63	8.38	-67.15
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536473	0	43	0.0	-81.99	384.00	10.96	-71.03
CC1=NN(C2=CC=C(Cl)C=C2)C=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536473	1	42	-1.0	-55.92	381.76	9.53	-46.39
CC1=C(CNCC2=CSC(CN(C)C)=N2)C=C(C(=O)[O-])S1	REAL300018536474	0	39	-1.0	-51.71	349.17	3.97	-47.74
CC1=C(C[NH2+]CC2=CC=C(SC3=CC=CC=C3)C=C2)C=C(C(=O)[O-])S1	REAL300018536475	0	44	0.0	-79.88	389.39	12.75	-67.13
CC1=C(C[NH2+]CC2=C(OC(F)F)C=C(C)C(C)=C2)C=C(C(=O)[O-])S1	REAL300018536476	0	43	0.0	-74.52	365.73	9.51	-65.01
CC1=C(CNCC2=C(OC(F)F)C=C(C)C(C)=C2)C=C(C(=O)[O-])S1	REAL300018536476	1	42	-1.0	-55.05	363.07	8.12	-46.93
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536477	0	50	0.0	-70.68	385.87	9.40	-61.28
COC1=CC(C)=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1OC	REAL300018536478	0	44	0.0	-78.65	362.85	8.39	-70.26
CC1=C(C[NH2+]CC2=CC=CC=C2C2CC2)C=C(C(=O)[O-])S1	REAL300018536479	0	40	0.0	-72.62	332.55	10.66	-61.96
CC1=C(CNCC2=CC(Cl)=CC(Cl)=C2[N+](=O)[O-])C=C(C(=O)[O-])S1	REAL300018536480	0	34	-1.0	-56.36	347.22	9.21	-47.15
CC1=C(C[NH2+]CC2=CC(Cl)=CC(Cl)=C2[N+](=O)[O-])C=C(C(=O)[O-])S1	REAL300018536480	1	35	0.0	-80.66	347.79	10.55	-70.11
CC1=C(Br)C=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)S1	REAL300018536481	0	33	0.0	-74.01	321.38	9.14	-64.87
COC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1COC1=CC=CC=C1	REAL300018536482	0	51	0.0	-78.02	427.51	11.38	-66.64
CC1=C(C[NH2+]CCC2=CC=C(F)C=C2F)C=C(C(=O)[O-])S1	REAL300018536483	0	36	0.0	-75.04	322.13	9.52	-65.52
CC1=C(C[NH2+]CCC2=CC(C)=CC(C)=C2)C=C(C(=O)[O-])S1	REAL300018536484	0	42	0.0	-73.63	353.12	10.74	-62.89
CC1=C(C[NH2+]CC2=CNN=C2C2=CC=CC(Cl)=C2)C=C(C(=O)[O-])S1	REAL300018536485	0	40	0.0	-72.79	362.57	9.05	-63.74
CC1=C(C[NH2+]C2CCCCC2C2=CC=CC=C2Cl)C=C(C(=O)[O-])S1	REAL300018536486	0	46	0.0	-67.12	377.41	11.87	-55.25
COC1=CC=C(CC(C)[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C(C)=C1OC	REAL300018536487	0	50	0.0	-76.49	398.59	9.69	-66.80
COC1=CC=C(N2C=C(C[NH2+]CC3=C(C)SC(C(=O)[O-])=C3)C=N2)C=C1	REAL300018536488	0	44	0.0	-83.14	377.08	9.16	-73.98
COC1=CC=C(N2C=C(CNCC3=C(C)SC(C(=O)[O-])=C3)C=N2)C=C1	REAL300018536488	1	43	-1.0	-55.69	376.31	7.82	-47.87
CC1=C(C[NH2+]C(C)CCC2=CSC=C2)C=C(C(=O)[O-])S1	REAL300018536489	0	39	0.0	-70.93	335.71	9.71	-61.22
COCCC1=CC=C(OCC(C)[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1	REAL300018536490	0	50	0.0	-75.05	410.50	9.39	-65.66
CCC(CC1=CC=C(Br)C=C1)[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536491	0	42	0.0	-74.53	362.64	11.22	-63.31
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536492	0	43	0.0	-82.84	380.11	11.08	-71.76
CC1=NN(C2=CC=CC=C2Cl)C=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536492	1	42	-1.0	-59.05	377.15	9.70	-49.35
CC1=C(C[NH2+]CC2=CC=C(N(C)CC3=CC=CS3)C=C2)C=C(C(=O)[O-])S1	REAL300018536493	0	48	0.0	-73.90	409.02	12.01	-61.89
CC1=C(CNCC2=C(F)C=NC=C2Br)C=C(C(=O)[O-])S1	REAL300018536494	0	31	-1.0	-50.82	304.53	6.03	-44.79
CC1=C(C[NH2+]CC2=C(F)C=NC=C2Br)C=C(C(=O)[O-])S1	REAL300018536494	1	32	0.0	-69.48	307.50	7.39	-62.09
CC1=C(C[NH2+]C2CCCC(C3=CC=C(Cl)C=C3)C2)C=C(C(=O)[O-])S1	REAL300018536495	0	46	0.0	-71.56	370.79	12.02	-59.54
CC1=C(C[NH2+]C2CCCC2C2=CC=C(C(F)(F)F)C=C2)C=C(C(=O)[O-])S1	REAL300018536496	0	46	0.0	-75.04	385.80	11.93	-63.11
CC1=C(C[NH2+]CC2=CNN=C2C2=CSC=C2)C=C(C(=O)[O-])S1	REAL300018536497	0	37	0.0	-79.19	335.70	7.50	-71.69
CC1=C(C[NH2+]CC2=CC(C3=CC=CC=N3)=NN2)C=C(C(=O)[O-])S1	REAL300018536498	0	39	0.0	-82.01	345.74	6.90	-75.11
CC1=C(CNCC2=CC(C3=CC=CC=N3)=NN2)C=C(C(=O)[O-])S1	REAL300018536498	1	38	-1.0	-55.56	345.10	5.49	-50.07
CC1=C(C[NH2+]CC2=CN=C3C(=C2)C=NN3C)C=C(C(=O)[O-])S1	REAL300018536499	0	38	0.0	-87.02	333.10	7.77	-79.25
CC1=C(C[NH2+]C(C)CCC2=CC=C(F)C=C2F)C=C(C(=O)[O-])S1	REAL300018536500	0	42	0.0	-74.50	357.60	10.89	-63.61
CC1=C(C[NH2+]CC2=C(Cl)C=CC=C2SC(C)C)C=C(C(=O)[O-])S1	REAL300018536501	0	43	0.0	-62.89	377.85	11.34	-51.55
CC1=C(CNCC2=C(Cl)C=CC=C2SC(C)C)C=C(C(=O)[O-])S1	REAL300018536501	1	42	-1.0	-51.04	377.21	10.00	-41.04
CSC1=CC(Br)=CC=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536502	0	37	0.0	-73.27	345.77	10.19	-63.08
CC1=C(C[NH2+]CC(C)(C)CN(C)CC2=CC=CC=C2)C=C(C(=O)[O-])S1	REAL300018536503	0	53	0.0	-72.05	410.58	10.74	-61.31
CC1=C(CNCC(C)(C)C[N@H+](C)CC2=CC=CC=C2)C=C(C(=O)[O-])S1	REAL300018536503	1	53	0.0	-74.49	406.33	11.37	-63.12
CC1=C(CNCC(C)(C)C[N@@H+](C)CC2=CC=CC=C2)C=C(C(=O)[O-])S1	REAL300018536503	1	53	0.0	-76.41	407.34	11.45	-64.96
CC1=C(C[NH2+]CC(C)(C)C[N@H+](C)CC2=CC=CC=C2)C=C(C(=O)[O-])S1	REAL300018536503	1	54	1.0	-130.27	404.83	12.45	-117.82
CC1=C(C[NH2+]CC(C)(C)C[N@@H+](C)CC2=CC=CC=C2)C=C(C(=O)[O-])S1	REAL300018536503	1	54	1.0	-130.45	408.22	12.58	-117.87
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536504	0	45	0.0	-74.27	370.04	11.31	-62.96
COCC(CC1CCOCC1)[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536505	0	47	0.0	-68.99	367.06	6.85	-62.14
CC1=C(C[NH2+]C2CCCC2C2=CC=CC=C2Cl)C=C(C(=O)[O-])S1	REAL300018536506	0	43	0.0	-69.65	361.39	11.36	-58.29
CC1=C(C[NH2+]CC2=CN=C(N3CCN(C)CC3)N=C2)C=C(C(=O)[O-])S1	REAL300018536507	0	48	0.0	-82.58	392.13	6.93	-75.65
CC1=C(C[NH2+]CC2=CN=C(N3CC[NH+](C)CC3)N=C2)C=C(C(=O)[O-])S1	REAL300018536507	1	49	1.0	-118.24	395.06	9.29	-108.95
CC1=C(C[NH2+]C2CC=C(C3=CC=C(Cl)C=C3)CC2)C=C(C(=O)[O-])S1	REAL300018536508	0	44	0.0	-74.21	377.93	12.13	-62.08
CC1=C(CNCC2=C(C3CC3)N(C3=CC=CC=C3)N=N2)C=C(C(=O)[O-])S1	REAL300018536509	0	45	-1.0	-60.09	379.71	9.16	-50.93
CC1=C(C[NH2+]CC2=C(C3CC3)N(C3=CC=CC=C3)N=N2)C=C(C(=O)[O-])S1	REAL300018536509	1	46	0.0	-77.66	380.38	10.23	-67.43
CC1=C(CNCC2=NC3=CC(C(F)(F)F)=CC=C3N2C)C=C(C(=O)[O-])S1	REAL300018536510	0	41	-1.0	-53.62	374.76	8.63	-44.99
CC1=C(C[NH2+]CC2=NC3=CC(C(F)(F)F)=CC=C3N2C)C=C(C(=O)[O-])S1	REAL300018536510	1	42	0.0	-87.11	374.92	10.00	-77.11
CC1=C(C[NH2+]C2CCCC2C2=CC=CC(C(F)(F)F)=C2)C=C(C(=O)[O-])S1	REAL300018536511	0	46	0.0	-75.29	380.38	12.37	-62.92
CC1=C(CNCC2=NC3=C(CC(C)CC3)S2)C=C(C(=O)[O-])S1	REAL300018536512	0	41	-1.0	-55.19	355.12	7.63	-47.56
CC1=C(C[NH2+]CC2=NC3=C(CC(C)CC3)S2)C=C(C(=O)[O-])S1	REAL300018536512	1	42	0.0	-72.85	358.08	9.00	-63.85
CC1=C(C[NH2+]CC2=CC=CC=C2N2CCCCC2)C=C(C(=O)[O-])S1	REAL300018536513	0	48	0.0	-69.65	383.38	10.71	-58.94
CC1=C(C[NH2+]C2CCC3COCCC3C2)C=C(C(=O)[O-])S1	REAL300018536514	0	44	0.0	-69.37	329.65	8.00	-61.37
CC1=C(C[NH2+]C2CC3(C2)COC(C)(C)C3)C=C(C(=O)[O-])S1	REAL300018536515	0	44	0.0	-73.66	352.61	8.20	-65.46
CC1=C(C[NH2+]C2CCOC3=CC=CC=C3C2)C=C(C(=O)[O-])S1	REAL300018536516	0	41	0.0	-73.29	333.38	8.89	-64.40
CC1=C(C[NH2+]C2CCCC3=C(C=CS3)C2)C=C(C(=O)[O-])S1	REAL300018536517	0	40	0.0	-72.29	332.61	9.83	-62.46
CC1=C(C[NH2+]CC2=C3C(=CC=C2)N=CN3C)C=C(C(=O)[O-])S1	REAL300018536518	0	39	0.0	-80.91	327.17	9.91	-71.00
COC1=CC=C(C)C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536519	0	40	0.0	-72.49	333.08	8.56	-63.93
CC1=C(CNCC2=NOC(C3CCC3)=C2)C=C(C(=O)[O-])S1	REAL300018536520	0	38	-1.0	-50.88	334.06	7.51	-43.37
CC1=C(CNCC2=NOC(C3(C)CC3)=C2)C=C(C(=O)[O-])S1	REAL300018536521	0	38	-1.0	-50.94	335.57	7.46	-43.48
CC1=C(C[NH2+]CC2=CC=C(C)C(C)=C2C)C=C(C(=O)[O-])S1	REAL300018536522	0	42	0.0	-71.58	338.32	10.37	-61.21
CC1=C(C[NH2+]CC2=CC=CC=C2C(C)(C)C)C=C(C(=O)[O-])S1	REAL300018536523	0	45	0.0	-66.96	343.12	10.99	-55.97
CC1=C(C[NH2+]CC2=CN=C3CCCCCN23)C=C(C(=O)[O-])S1	REAL300018536524	0	43	0.0	-80.42	345.63	9.05	-71.37
CC1=C(CNCC2=CN=C3CCCCCN23)C=C(C(=O)[O-])S1	REAL300018536524	1	42	-1.0	-55.00	344.93	7.65	-47.35
COC1=CC=C2SC(C[NH2+]CC3=C(C)SC(C(=O)[O-])=C3)=CC2=C1	REAL300018536525	0	40	0.0	-76.45	356.49	9.49	-66.96
CC1=C(C[NH2+]CC2=CC(C3=CC=CC=C3)=NO2)C=C(C(=O)[O-])S1	REAL300018536526	0	39	0.0	-82.57	344.53	9.82	-72.75
CC1=C(CNCC2=CC(C3=CC=CC=C3)=NO2)C=C(C(=O)[O-])S1	REAL300018536526	1	38	-1.0	-53.67	343.88	8.41	-45.26
CCN1CCC2=CC(C[NH2+]CC3=C(C)SC(C(=O)[O-])=C3)=CC=C21	REAL300018536527	0	45	0.0	-74.96	361.24	8.77	-66.19
CC1=C(C[NH2+]C2CCC3(COC(C)(C)C3)CC2)C=C(C(=O)[O-])S1	REAL300018536528	0	50	0.0	-73.87	376.18	8.97	-64.90
CSC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1Cl	REAL300018536529	0	37	0.0	-81.60	344.79	10.12	-71.48
CC1=C(C[NH2+]CC2=CC=C(C3CC3)C(C)=C2)C=C(C(=O)[O-])S1	REAL300018536530	0	43	0.0	-73.82	356.60	11.27	-62.55
COC1=CC=CC2=C1CCCC([NH2+]CC1=C(C)SC(C(=O)[O-])=C1)C2	REAL300018536531	0	47	0.0	-73.00	368.02	10.03	-62.97
CCOC1=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=CC=N1	REAL300018536532	0	39	0.0	-79.26	338.51	6.30	-72.96
CCOC1=CC(CNCC2=C(C)SC(C(=O)[O-])=C2)=CC=N1	REAL300018536532	1	38	-1.0	-53.00	335.56	4.93	-48.07
CC1=C(C[NH2+]CC2=CC=C(C)C(C3CC3)=C2)C=C(C(=O)[O-])S1	REAL300018536533	0	43	0.0	-73.39	355.20	11.27	-62.12
CC1=NN(C2=CC=C(C[NH2+]CC3=C(C)SC(C(=O)[O-])=C3)C(C)=C2)C=C1	REAL300018536534	0	46	0.0	-83.65	384.48	10.97	-72.68
CC1=C(C[NH2+]CC2=CC=C(C(F)(F)C(F)(F)F)C=C2)C=C(C(=O)[O-])S1	REAL300018536535	0	39	0.0	-80.76	359.99	10.51	-70.25
CC1=C(C[NH2+]CC2=CC=C(N3C=C(Cl)C=N3)C=C2C)C=C(C(=O)[O-])S1	REAL300018536536	0	43	0.0	-82.17	379.13	10.96	-71.21
CC1=NN(C2=CC=C(C[NH2+]CC3=C(C)SC(C(=O)[O-])=C3)C=C2)C=C1Cl	REAL300018536537	0	43	0.0	-83.53	385.68	10.93	-72.60
CC1=C(CNCC2=CN=C(C3CCOCC3)O2)C=C(C(=O)[O-])S1	REAL300018536538	0	42	-1.0	-53.35	361.19	3.71	-49.64
CC1=C(C[NH2+]CC2=CN=C(C3CCOCC3)O2)C=C(C(=O)[O-])S1	REAL300018536538	1	43	0.0	-78.60	361.04	5.11	-73.49
CC1=C(C[NH2+]CC2=CC=C3OC(C)C(C)C3=C2)C=C(C(=O)[O-])S1	REAL300018536539	0	44	0.0	-78.22	362.19	9.74	-68.48
CC1=C(C[NH2+]CC2=CC=C(C)C(OC(F)F)=C2)C=C(C(=O)[O-])S1	REAL300018536540	0	40	0.0	-73.22	348.90	8.98	-64.24
CC1=C(C[NH2+]CC2=CC(C(C)C)=CC=C2O)C=C(C(=O)[O-])S1	REAL300018536541	0	43	0.0	-72.10	356.66	7.95	-64.15
CC1=C(C[NH2+]CC2=C(C)C(C(F)(F)F)=NN2)C=C(C(=O)[O-])S1	REAL300018536542	0	36	0.0	-86.07	327.27	6.61	-79.46
CC1=C(CNCC2=C(C)C(C(F)(F)F)=NN2)C=C(C(=O)[O-])S1	REAL300018536542	1	35	-1.0	-52.50	326.86	5.21	-47.29
CC1=C(CNCC2=NC(C3CC3)=CS2)C=C(C(=O)[O-])S1	REAL300018536543	0	35	-1.0	-55.71	322.26	6.50	-49.21
CC1=C(C[NH2+]CC2=NC(C3CC3)=CS2)C=C(C(=O)[O-])S1	REAL300018536543	1	36	0.0	-74.20	324.40	7.86	-66.34
CC1=C(CNCC2=CN(CC3CC3)N=N2)C=C(C(=O)[O-])S1	REAL300018536544	0	38	-1.0	-54.80	338.45	6.15	-48.65
CC1=C(C[NH2+]CC2=CN(CC3CC3)N=N2)C=C(C(=O)[O-])S1	REAL300018536544	1	39	0.0	-75.86	338.32	7.54	-68.32
CC1=C(C[NH2+]CC2=CC=C3CCOC3=C2)C=C(C(=O)[O-])S1	REAL300018536545	0	38	0.0	-77.16	324.65	8.48	-68.68
CC1=C(CNCC2=NC3=C(CCCC3)N2)C=C(C(=O)[O-])S1	REAL300018536546	0	39	-1.0	-53.04	330.94	6.39	-46.65
CC1=C(C[NH2+]CC2=NC3=C(CCCC3)N2)C=C(C(=O)[O-])S1	REAL300018536546	1	40	0.0	-73.94	332.51	7.73	-66.21
CC1=C(C[NH2+]CC2=CC=C3COCCC3=C2)C=C(C(=O)[O-])S1	REAL300018536547	0	41	0.0	-76.18	342.47	8.73	-67.45
CC1=C(C[NH2+]CC2=CC=CC=C2C2CCC2)C=C(C(=O)[O-])S1	REAL300018536548	0	43	0.0	-72.32	348.20	11.11	-61.21
CC1=C(C[NH2+]CC2=CN(C)N=C2C2CCOCC2)C=C(C(=O)[O-])S1	REAL300018536549	0	47	0.0	-81.19	386.56	7.79	-73.40
CC1=C(CNCC2=CN(C)N=C2C2CCOCC2)C=C(C(=O)[O-])S1	REAL300018536549	1	46	-1.0	-54.35	385.77	6.44	-47.91
CC1=C(C[NH2+]CC2=CN=CC(C3=CC=CN=C3)=C2)C=C(C(=O)[O-])S1	REAL300018536550	0	41	0.0	-82.68	353.85	8.50	-74.18
CC1=C(C[NH2+]C2CC(COCC3=CC=CC=C3)C2)C=C(C(=O)[O-])S1	REAL300018536551	0	47	0.0	-73.63	390.83	10.57	-63.06
CSC1=CC=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536552	0	37	0.0	-76.24	329.78	9.67	-66.57
CC1=C(C[NH2+]CC2=CC=NN2C(C)(C)C)C=C(C(=O)[O-])S1	REAL300018536553	0	42	0.0	-75.14	331.87	8.14	-67.00
CC1=C(CNCC2=CC=NN2C(C)(C)C)C=C(C(=O)[O-])S1	REAL300018536553	1	41	-1.0	-52.95	334.83	7.25	-45.70
CC1=C(C[NH2+]C2CCC3=CC(Cl)=CC=C3C2)C=C(C(=O)[O-])S1	REAL300018536554	0	40	0.0	-76.16	342.83	10.70	-65.46
CC1=C(C[NH2+]CC2=C(C(C)C)C=NN2C)C=C(C(=O)[O-])S1	REAL300018536555	0	42	0.0	-79.11	350.95	8.13	-70.98
CC1=C(CNCC2=C(C(C)C)C=NN2C)C=C(C(=O)[O-])S1	REAL300018536555	1	41	-1.0	-53.61	348.77	6.78	-46.83
CC1=C(C[NH2+]C2CC(C3=CC=CC=C3Br)C2)C=C(C(=O)[O-])S1	REAL300018536556	0	40	0.0	-74.46	349.37	10.95	-63.51
CCC([NH2+]CC1=C(C)SC(C(=O)[O-])=C1)C(C)CC1=CC=CC=C1	REAL300018536557	0	48	0.0	-67.92	368.87	11.49	-56.43
CC1=C(C[NH2+]CC2=CC=C(CC3CC3)S2)C=C(C(=O)[O-])S1	REAL300018536558	0	40	0.0	-71.22	354.75	10.90	-60.32
CC1=C(C[NH2+]CC2=CC=C(OC3CC3)C=C2)C=C(C(=O)[O-])S1	REAL300018536559	0	41	0.0	-76.45	349.31	9.62	-66.83
CC1=C(C[NH2+]CC2=CC=C(OC(F)(F)F)C=C2F)C=C(C(=O)[O-])S1	REAL300018536560	0	37	0.0	-79.98	340.32	8.46	-71.52
CC1=C(CNCC2=CC=C(OC(F)(F)F)C=C2F)C=C(C(=O)[O-])S1	REAL300018536560	1	36	-1.0	-53.16	339.54	7.11	-46.05
CC1=C(C[NH2+]CC2=CC=CC(C(F)(F)C(F)(F)F)=C2)C=C(C(=O)[O-])S1	REAL300018536561	0	39	0.0	-80.67	360.76	10.53	-70.14
CC1=NC=CN1C1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C(C)=C1	REAL300018536562	0	46	0.0	-83.68	383.95	11.67	-72.01
CC1=C(C)N(C2=CC=C(C[NH2+]CC3=C(C)SC(C(=O)[O-])=C3)C=C2)C=N1	REAL300018536563	0	46	0.0	-84.92	386.49	12.25	-72.67
CC1=C(C[NH2+]CC2=CC=C(C3CC3)C(C3CC3)=C2)C=C(C(=O)[O-])S1	REAL300018536564	0	47	0.0	-73.98	383.74	12.67	-61.31
CC1=C(C[NH2+]CC2=CC=C(CC[NH+](C)C)C=C2)C=C(C(=O)[O-])S1	REAL300018536565	0	48	1.0	-110.51	389.63	11.39	-99.12
CC1=C(C[NH2+]CC2=C(C)C3=CC(F)=CC=C3O2)C=C(C(=O)[O-])S1	REAL300018536566	0	39	0.0	-78.17	344.25	9.88	-68.29
CC1=C(CNCC2=C(C)C3=CC(F)=CC=C3O2)C=C(C(=O)[O-])S1	REAL300018536566	1	38	-1.0	-52.86	340.49	8.49	-44.37
CC1=C(C[NH2+]C(C)CC2=CC=C(Cl)C=C2F)C=C(C(=O)[O-])S1	REAL300018536567	0	39	0.0	-73.10	346.31	10.52	-62.58
CC1=C(C[NH2+]CC2=CC(C3=CC=CC=C3)=NN2C)C=C(C(=O)[O-])S1	REAL300018536568	0	43	0.0	-84.26	369.63	9.78	-74.48
CC1=C(CNCC2=CC(C3=CC=CC=C3)=NN2C)C=C(C(=O)[O-])S1	REAL300018536568	1	42	-1.0	-55.42	368.99	8.39	-47.03
CC1=C(C[NH2+]CC2=CN=CC(C(C)(C)C)=C2)C=C(C(=O)[O-])S1	REAL300018536569	0	44	0.0	-76.57	360.16	9.14	-67.43
CC1=C(CNCC2=CN=CC(C(C)(C)C)=C2)C=C(C(=O)[O-])S1	REAL300018536569	1	43	-1.0	-53.54	357.20	7.77	-45.77
CC1=C(C[NH2+]CC2=CC3=C(Br)C=CC=C3S2)C=C(C(=O)[O-])S1	REAL300018536570	0	36	0.0	-74.63	346.62	10.76	-63.87
CC1=C(CNCC2=NN(CC(F)(F)F)C=C2)C=C(C(=O)[O-])S1	REAL300018536571	0	35	-1.0	-54.85	330.27	6.37	-48.48
CC1=C(C[NH2+]CC2=NN(CC(F)(F)F)C=C2)C=C(C(=O)[O-])S1	REAL300018536571	1	36	0.0	-73.81	331.05	7.72	-66.09
CC1=C(CNCC2=NC3=C(CCCC3)N2C)C=C(C(=O)[O-])S1	REAL300018536572	0	42	-1.0	-57.33	351.64	7.93	-49.40
CC1=C(C[NH2+]CC2=NC3=C(CCCC3)N2C)C=C(C(=O)[O-])S1	REAL300018536572	1	43	0.0	-78.48	351.50	9.32	-69.16
CC1=C(C[NH2+]CC2=CN(C)N=C2C(F)(F)F)C=C(C(=O)[O-])S1	REAL300018536573	0	36	0.0	-80.72	325.52	7.43	-73.29
CC1=C(CNCC2=CN(C)N=C2C(F)(F)F)C=C(C(=O)[O-])S1	REAL300018536573	1	35	-1.0	-58.23	325.86	6.03	-52.20
CC1=C(C[NH2+]CC2=CC3=CC=CC=C3C=N2)C=C(C(=O)[O-])S1	REAL300018536574	0	38	0.0	-70.68	329.92	9.07	-61.61
CC1=C(CNCC2=CC3=CC=CC=C3C=N2)C=C(C(=O)[O-])S1	REAL300018536574	1	37	-1.0	-53.86	326.99	7.70	-46.16
COC1=NC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=CC=C1C	REAL300018536575	0	39	0.0	-72.59	336.07	6.04	-66.55
COC1=NC(CNCC2=C(C)SC(C(=O)[O-])=C2)=CC=C1C	REAL300018536575	1	38	-1.0	-51.47	335.29	4.69	-46.78
CC1=C(C[NH2+]CC2=CC=CC(C(F)F)=C2F)C=C(C(=O)[O-])S1	REAL300018536576	0	36	0.0	-79.58	327.39	9.57	-70.01
CC1=C(CNCC2=CC=CC(C(F)F)=C2F)C=C(C(=O)[O-])S1	REAL300018536576	1	35	-1.0	-62.10	324.44	8.20	-53.90
CC1=C(C[NH2+]CC2=CC=CC3=C2COCC3)C=C(C(=O)[O-])S1	REAL300018536577	0	41	0.0	-75.43	335.49	8.64	-66.79
CCOC1=CC=C(Cl)C=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536578	0	40	0.0	-70.59	355.52	9.45	-61.14
CCOC1=CC=C(Cl)C=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536578	1	39	-1.0	-50.34	354.90	8.08	-42.26
CC1=C(C[NH2+]CC2=CNN=C2C2=CC=CC(F)=C2)C=C(C(=O)[O-])S1	REAL300018536579	0	40	0.0	-73.25	352.24	8.59	-64.66
CC1=C(C[NH2+]CC2=CC3=C(CCCC3)O2)C=C(C(=O)[O-])S1	REAL300018536580	0	40	0.0	-72.07	333.05	9.48	-62.59
CC1=C(CNCC2=CC3=C(CCCC3)O2)C=C(C(=O)[O-])S1	REAL300018536580	1	39	-1.0	-51.16	332.27	8.13	-43.03
CCC(C)N1N=CC=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536581	0	42	0.0	-80.39	350.89	8.43	-71.96
CCC(C)N1N=CC=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536581	1	41	-1.0	-52.39	350.23	7.02	-45.37
CC1=C(C[NH2+]CC2=CN(C3CCCCC3)N=C2)C=C(C(=O)[O-])S1	REAL300018536582	0	46	0.0	-74.99	373.41	9.70	-65.29
CC1=C(CNCC2=CN(C3CCCCC3)N=C2)C=C(C(=O)[O-])S1	REAL300018536582	1	45	-1.0	-53.06	370.45	8.33	-44.73
COC1=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=CC=C1C(C)(C)C	REAL300018536583	0	49	0.0	-71.67	382.44	10.38	-61.29
COC1=C(CNCC2=C(C)SC(C(=O)[O-])=C2)C=CC=C1C(C)(C)C	REAL300018536583	1	48	-1.0	-54.28	379.83	8.99	-45.29
CC1=C(CNCC2=NC(Br)=CN2C)C=C(C(=O)[O-])S1	REAL300018536584	0	32	-1.0	-56.94	309.34	6.15	-50.79
CC1=C(C[NH2+]CC2=NC(Br)=CN2C)C=C(C(=O)[O-])S1	REAL300018536584	1	33	0.0	-82.76	310.14	7.50	-75.26
COC1=CC(C)=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=N1	REAL300018536585	0	39	0.0	-78.38	331.04	5.97	-72.41
CC1=C(CNCC2=NC3=CC=CC=C3S2)C=C(C(=O)[O-])S1	REAL300018536586	0	34	-1.0	-54.80	320.58	6.70	-48.10
CC1=C(C[NH2+]CC2=NC3=CC=CC=C3S2)C=C(C(=O)[O-])S1	REAL300018536586	1	35	0.0	-75.55	320.45	8.10	-67.45
COC1=CC=CC(C2CC([NH2+]CC3=C(C)SC(C(=O)[O-])=C3)C2)=C1	REAL300018536587	0	44	0.0	-74.23	361.11	9.73	-64.50
CC1=NOC(C2CC([NH2+]CC3=C(C)SC(C(=O)[O-])=C3)C2)=N1	REAL300018536588	0	38	0.0	-76.78	326.15	6.05	-70.73
CC1=C(C[NH2+]C2CC(C3CCOCC3)C2)C=C(C(=O)[O-])S1	REAL300018536589	0	44	0.0	-72.41	350.09	8.38	-64.03
CC1=C(C[NH2+]CC2=C(C)C=C(C)C(Br)=C2C)C=C(C(=O)[O-])S1	REAL300018536590	0	42	0.0	-76.04	359.02	10.81	-65.23
CC1=C(C[NH2+]CC=CC2=CC=C3OCOC3=C2)C=C(C(=O)[O-])S1	REAL300018536591	0	40	0.0	-81.78	345.87	8.60	-73.18
CC1=C(C[NH2+]CC2=CC=C(CC3CCC3)C=C2)C=C(C(=O)[O-])S1	REAL300018536592	0	46	0.0	-72.76	379.83	12.16	-60.60
COC(F)(F)C(F)(F)C1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1	REAL300018536593	0	43	0.0	-81.49	384.98	9.42	-72.07
COC1=CC=C(CC(C)[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C(C)=C1	REAL300018536594	0	46	0.0	-73.46	369.04	9.72	-63.74
CCC1=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=NN1CC	REAL300018536595	0	42	0.0	-72.66	343.01	8.40	-64.26
CCC1=C(CNCC2=C(C)SC(C(=O)[O-])=C2)C=NN1CC	REAL300018536595	1	41	-1.0	-51.70	342.20	7.06	-44.64
CC1=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C(C(F)(F)F)=CO1	REAL300018536596	0	36	0.0	-68.70	328.91	8.44	-60.26
CC1=C(CNCC2=C(C)SC(C(=O)[O-])=C2)C(C(F)(F)F)=CO1	REAL300018536596	1	35	-1.0	-56.62	327.05	7.07	-49.55
CC1=C(C[NH2+]CC2=CC=CC(C(C)(F)F)=C2)C=C(C(=O)[O-])S1	REAL300018536597	0	39	0.0	-78.99	342.78	10.18	-68.81
CC1=C(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C=C(C(=O)[O-])S1	REAL300018536598	0	39	0.0	-81.24	351.73	9.41	-71.83
CC1=C(CNCC2=CC=C(C3=CSC=C3)N=C2)C=C(C(=O)[O-])S1	REAL300018536598	1	38	-1.0	-55.93	348.76	8.05	-47.88
CC1=C(C[NH2+]CC2=CNN=C2C2=CN(C)N=C2)C=C(C(=O)[O-])S1	REAL300018536599	0	40	0.0	-74.30	350.03	6.36	-67.94
COC1=CC=C(CCC(C)[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C(C)=C1	REAL300018536600	0	49	0.0	-74.35	390.59	10.55	-63.80
CC1=C(C[NH2+]C2CC3CCCCCC3C2)C=C(C(=O)[O-])S1	REAL300018536601	0	46	0.0	-70.54	343.31	10.27	-60.27
CC1=C(C[NH2+]C2CCC(C)C3=CC=CC=C3C2)C=C(C(=O)[O-])S1	REAL300018536602	0	46	0.0	-70.93	356.63	11.08	-59.85
CC1=C(C[NH2+]CC2=CC=C(C3=CSC=C3)C=C2)C=C(C(=O)[O-])S1	REAL300018536603	0	40	0.0	-76.23	354.36	11.06	-65.17
CCOC1=CC(CCC(C)[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=CC=C1O	REAL300018536604	0	50	0.0	-78.44	407.88	8.82	-69.62
CC1=C(C[NH2+]CC2=CC=CC3=CC(Cl)=CC=C32)C=C(C(=O)[O-])S1	REAL300018536605	0	39	0.0	-79.25	346.48	11.27	-67.98
COC1=C(C)C(C)=C(OC)C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1C	REAL300018536606	0	50	0.0	-72.08	401.03	9.28	-62.80
COC1=C(C)C(C)=C(OC)C(CNCC2=C(C)SC(C(=O)[O-])=C2)=C1C	REAL300018536606	1	49	-1.0	-52.99	400.26	7.93	-45.06
CC1=C(C[NH2+]CC2=CC=CC=C2OC2CCCCC2)C=C(C(=O)[O-])S1	REAL300018536607	0	50	0.0	-69.03	398.32	11.48	-57.55
CC1=C(CNCC2=CC=CC=C2OC2CCCCC2)C=C(C(=O)[O-])S1	REAL300018536607	1	49	-1.0	-51.57	397.73	10.12	-41.45
CC1=C(C[NH2+]CC2=CC=C(OC3=CC=CC(Cl)=C3)C=C2)C=C(C(=O)[O-])S1	REAL300018536608	0	44	0.0	-79.23	394.19	12.00	-67.23
C=CCC1=CC=CC=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536609	0	40	0.0	-72.77	335.89	10.51	-62.26
CC1=C(C[NH2+]CC2=CC=CC=C2COC2CCCCC2)C=C(C(=O)[O-])S1	REAL300018536610	0	53	0.0	-74.75	418.95	12.16	-62.59
COC1=CC=CC(OC2=CC=C(C[NH2+]CC3=C(C)SC(C(=O)[O-])=C3)C=C2)=C1	REAL300018536611	0	48	0.0	-82.15	407.00	10.79	-71.36
COC1=CC=CC=C1OC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1	REAL300018536612	0	48	0.0	-79.08	408.06	11.42	-67.66
COCC1=CC=CC=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536613	0	40	0.0	-75.27	335.20	8.49	-66.78
CC1=C(C[NH2+]CC2=CC=CC=C2CC2=CC=C(Cl)C=C2)C=C(C(=O)[O-])S1	REAL300018536614	0	46	0.0	-78.63	397.87	13.36	-65.27
CC1=C(C[NH2+]CC2=CC=CC(SC(F)(F)F)=C2)C=C(C(=O)[O-])S1	REAL300018536615	0	37	0.0	-80.37	345.97	10.11	-70.26
CC1=C(C[NH2+]CC2=CC=C3CCOCC3=C2)C=C(C(=O)[O-])S1	REAL300018536616	0	41	0.0	-76.14	342.47	8.73	-67.41
CC1=C(C[NH2+]CC2=C(C)C3=CC=C(F)C=C3S2)C=C(C(=O)[O-])S1	REAL300018536617	0	39	0.0	-75.57	350.11	10.79	-64.78
CC1=C(C[NH2+]CC2=CC(C3=CC=NC=C3)=NN2)C=C(C(=O)[O-])S1	REAL300018536618	0	39	0.0	-87.09	344.18	6.83	-80.26
CC1=C(CNCC2=CC(C3=CC=NC=C3)=NN2)C=C(C(=O)[O-])S1	REAL300018536618	1	38	-1.0	-54.09	342.61	5.47	-48.62
COC1=CC=C(F)C(CNCC2=C(C)SC(C(=O)[O-])=C2)=C1OC	REAL300018536619	0	40	-1.0	-54.93	352.16	6.62	-48.31
COC1=CC=C(F)C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1OC	REAL300018536619	1	41	0.0	-68.29	355.08	7.99	-60.30
CCN1C=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C(C2CC2)=N1	REAL300018536620	0	43	0.0	-78.47	365.92	9.51	-68.96
CCN1C=C(CNCC2=C(C)SC(C(=O)[O-])=C2)C(C2CC2)=N1	REAL300018536620	1	42	-1.0	-54.10	365.58	8.10	-46.00
COC1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1OCCO	REAL300018536621	0	45	0.0	-83.87	381.54	5.69	-78.18
CC1=C(C[NH2+]CC2=CN(C)N=C2C2=CC=NN2C)C=C(C(=O)[O-])S1	REAL300018536622	0	43	0.0	-82.77	374.29	7.56	-75.21
CC1=C(C[NH2+]CC2=CON=C2C(C)(C)C)C=C(C(=O)[O-])S1	REAL300018536623	0	41	0.0	-78.93	333.08	8.42	-70.51
CC1=C(CNCC2=CON=C2C(C)(C)C)C=C(C(=O)[O-])S1	REAL300018536623	1	40	-1.0	-54.71	332.82	7.75	-46.96
CC1=C(C[NH2+]CC2=CC3=CN=CC=C3C=C2)C=C(C(=O)[O-])S1	REAL300018536624	0	38	0.0	-82.35	330.56	9.14	-73.21
COC1=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=CC=C1OCC1CCCO1	REAL300018536625	0	52	0.0	-82.82	427.25	9.29	-73.53
CC1=CC2=CC=CC(C[NH2+]CC3=C(C)SC(C(=O)[O-])=C3)=C2O1	REAL300018536626	0	39	0.0	-74.20	338.02	9.79	-64.41
CC1=C(C[NH2+]CC2=CC=CC(F)=C2C(F)(F)F)C=C(C(=O)[O-])S1	REAL300018536627	0	36	0.0	-75.79	322.64	9.75	-66.04
CC1=C(CNCC2=CC=CC(F)=C2C(F)(F)F)C=C(C(=O)[O-])S1	REAL300018536627	1	35	-1.0	-59.71	321.43	9.01	-50.70
CC1=C(CNCC2=C(F)C=CC=C2OCC(F)(F)F)C=C(C(=O)[O-])S1	REAL300018536628	0	39	-1.0	-54.81	362.90	8.07	-46.74
CC1=C(C[NH2+]CC2=C(F)C=CC=C2OCC(F)(F)F)C=C(C(=O)[O-])S1	REAL300018536628	1	40	0.0	-68.68	363.68	9.42	-59.26
CC1=C(C[NH2+]CC2=CON=C2C2CCC2)C=C(C(=O)[O-])S1	REAL300018536629	0	39	0.0	-81.26	333.47	8.72	-72.54
CC1=C(CNCC2=CON=C2C2CCC2)C=C(C(=O)[O-])S1	REAL300018536629	1	38	-1.0	-52.37	333.61	7.33	-45.04
CC1=C(C[NH2+]CC2=CC=C(C(F)(F)F)C=C2F)C=C(C(=O)[O-])S1	REAL300018536630	0	36	0.0	-80.56	333.08	9.68	-70.88
CC1=C(CNCC2=CC=C(C(F)(F)F)C=C2F)C=C(C(=O)[O-])S1	REAL300018536630	1	35	-1.0	-52.37	332.30	8.33	-44.04
CC1=C(C[NH2+]CC2=CC=C(OC(C)C)C(F)=C2)C=C(C(=O)[O-])S1	REAL300018536631	0	43	0.0	-83.22	365.07	9.58	-73.64
CC1=NN(C2CCCC2)C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536632	0	46	0.0	-81.78	377.64	9.74	-72.04
CC1=NN(C2CCCC2)C(CNCC2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300018536632	1	45	-1.0	-53.05	377.01	8.33	-44.72
CC1=C(C[NH2+]CC2=CC=NN2CC(F)F)C=C(C(=O)[O-])S1	REAL300018536633	0	36	0.0	-83.66	319.19	7.42	-76.24
CC1=C(CNCC2=CC=NN2CC(F)F)C=C(C(=O)[O-])S1	REAL300018536633	1	35	-1.0	-52.83	318.15	6.41	-46.42
CC1=C(C[NH2+]CC2=CC3=C[NH+]=CC=C3N2)C=C(C(=O)[O-])S1	REAL300018536634	0	37	1.0	-119.25	319.61	7.32	-111.93
CC1=C(C[NH2+]CC2=CN(C3=CC=CC(F)=C3)N=C2)C=C(C(=O)[O-])S1	REAL300018536635	0	40	0.0	-80.22	354.81	9.94	-70.28
CC1=C(CNCC2=CN(C3=CC=CC(F)=C3)N=C2)C=C(C(=O)[O-])S1	REAL300018536635	1	39	-1.0	-53.53	353.23	8.59	-44.94
CC1=C(CNCC2=NN(C3CCC3)C=C2)C=C(C(=O)[O-])S1	REAL300018536636	0	39	-1.0	-52.73	337.14	6.93	-45.80
CC1=C(C[NH2+]CC2=NN(C3CCC3)C=C2)C=C(C(=O)[O-])S1	REAL300018536636	1	40	0.0	-69.70	336.98	8.33	-61.37
CC1=C(CNCC2=NN(CC(F)F)C=C2)C=C(C(=O)[O-])S1	REAL300018536637	0	35	-1.0	-54.92	324.24	6.20	-48.72
CC1=C(C[NH2+]CC2=NN(CC(F)F)C=C2)C=C(C(=O)[O-])S1	REAL300018536637	1	36	0.0	-73.58	326.16	7.51	-66.07
CC1=C(CNCC2=NN(C3CC3(F)F)C=C2)C=C(C(=O)[O-])S1	REAL300018536638	0	36	-1.0	-57.34	333.90	6.74	-50.60
CC1=C(C[NH2+]CC2=NN(C3CC3(F)F)C=C2)C=C(C(=O)[O-])S1	REAL300018536638	1	37	0.0	-75.01	335.47	8.10	-66.91
CC1=C(C[NH2+]CC2=CC(Br)=CC3=CC=CN=C32)C=C(C(=O)[O-])S1	REAL300018536639	0	38	0.0	-70.68	349.85	9.77	-60.91
CC1=C(CNCC2=NN(C3CCCC3)C=C2)C=C(C(=O)[O-])S1	REAL300018536640	0	42	-1.0	-52.39	354.70	7.61	-44.78
CC1=C(C[NH2+]CC2=NN(C3CCCC3)C=C2)C=C(C(=O)[O-])S1	REAL300018536640	1	43	0.0	-69.83	355.35	9.01	-60.82
CC1=C(C[NH2+]CC2=C3OC=CC3=C(F)C=C2)C=C(C(=O)[O-])S1	REAL300018536641	0	36	0.0	-79.90	322.55	9.04	-70.86
CC1=C(C[NH2+]CC2=C3OC=CC3=CC(Cl)=C2)C=C(C(=O)[O-])S1	REAL300018536642	0	36	0.0	-75.04	332.87	9.47	-65.57
COC1=CC=CC(CN2CCC([NH2+]CC3=C(C)SC(C(=O)[O-])=C3)CC2)=C1	REAL300018536643	0	52	0.0	-74.10	410.34	8.33	-65.77
COC1=CC=C2SC(CNCC3=C(C)SC(C(=O)[O-])=C3)=NC2=C1	REAL300018536644	0	38	-1.0	-56.83	350.10	5.98	-50.85
COC1=CC=C2SC(C[NH2+]CC3=C(C)SC(C(=O)[O-])=C3)=NC2=C1	REAL300018536644	1	39	0.0	-78.53	349.97	7.38	-71.15
CC1=C(C[NH2+]CC2=CN=C3C=C(Br)C=CN23)C=C(C(=O)[O-])S1	REAL300018536645	0	36	0.0	-85.68	336.92	9.70	-75.98
CC1=C(CNCC2=CN=C3C=C(Br)C=CN23)C=C(C(=O)[O-])S1	REAL300018536645	1	35	-1.0	-54.60	336.15	8.35	-46.25
CC1=C(C[NH2+]CC2=C(C)C=C(Br)C=C2C)C=C(C(=O)[O-])S1	REAL300018536646	0	39	0.0	-76.26	344.07	10.28	-65.98
CC1=C(CNCC2=NN(C)C(C3=CC=CO3)=C2)C=C(C(=O)[O-])S1	REAL300018536647	0	39	-1.0	-54.31	349.62	6.62	-47.69
CC1=C(C[NH2+]CC2=NN(C)C(C3=CC=CO3)=C2)C=C(C(=O)[O-])S1	REAL300018536647	1	40	0.0	-74.36	350.39	7.97	-66.39
CC1=C(CNCC2=C(Cl)C=CC3=C2OCO3)C=C(C(=O)[O-])S1	REAL300018536648	0	35	-1.0	-53.42	325.90	6.33	-47.09
CC1=C(C[NH2+]CC2=C(Cl)C=CC3=C2OCO3)C=C(C(=O)[O-])S1	REAL300018536648	1	36	0.0	-67.28	328.86	7.71	-59.57
CC1=C(C[NH2+]CC2=CC=C(C3CCCCC3)C=C2)C=C(C(=O)[O-])S1	REAL300018536649	0	49	0.0	-72.90	390.62	12.45	-60.45
CC1=NN(C2CCC2)C=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536650	0	43	0.0	-77.95	357.31	9.03	-68.92
CC1=NN(C2CCC2)C=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536650	1	42	-1.0	-53.64	356.91	7.63	-46.01
COC1=CC=CC=C1C=CC[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536651	0	41	0.0	-74.92	348.18	9.30	-65.62
CC1=C(C[NH2+]CC2=CC=C(C3=CC=CC=N3)N=C2)C=C(C(=O)[O-])S1	REAL300018536652	0	41	0.0	-82.24	357.95	8.99	-73.25
CC1=C(CNCC2=CC=C(C3=CC=CC=N3)N=C2)C=C(C(=O)[O-])S1	REAL300018536652	1	40	-1.0	-54.78	357.18	7.65	-47.13
CC1=C(C[NH2+]CC2=CC(C3=CC=CO3)=NN2C)C=C(C(=O)[O-])S1	REAL300018536653	0	40	0.0	-86.29	352.86	7.91	-78.38
CC1=C(CNCC2=CC(C3=CC=CO3)=NN2C)C=C(C(=O)[O-])S1	REAL300018536653	1	39	-1.0	-57.06	351.30	6.57	-50.49
CC1=C(C[NH2+]C2CCCN(C(C)(C)C)C2)C=C(C(=O)[O-])S1	REAL300018536654	0	47	0.0	-67.77	351.98	7.16	-60.61
CC1=C(CNC2CCC[N@@H+](C(C)(C)C)C2)C=C(C(=O)[O-])S1	REAL300018536654	1	47	0.0	-66.56	355.33	8.03	-58.53
CC1=C(CNC2CCC[N@H+](C(C)(C)C)C2)C=C(C(=O)[O-])S1	REAL300018536654	1	47	0.0	-64.40	350.53	8.62	-55.78
CC1=C(C[NH2+]CC2=CC=C(CC3=CC=CC=C3)C=C2)C=C(C(=O)[O-])S1	REAL300018536655	0	46	0.0	-74.29	391.56	13.11	-61.18
CC1=C(C[NH2+]C2CC(C3=CC=C(OC(F)(F)F)C=C3)C2)C=C(C(=O)[O-])S1	REAL300018536656	0	44	0.0	-76.72	378.48	10.21	-66.51
CC1=C(C[NH2+]CC2=CC(C3=CC=CC=C3)=CC=N2)C=C(C(=O)[O-])S1	REAL300018536657	0	42	0.0	-72.22	358.35	10.25	-61.97
CC1=C(CNCC2=CC(C3=CC=CC=C3)=CC=N2)C=C(C(=O)[O-])S1	REAL300018536657	1	41	-1.0	-52.32	357.58	8.90	-43.42
CC1=C(C[NH2+]CC2=CN(C(C)(C)C)N=C2C(C)(C)C)C=C(C(=O)[O-])S1	REAL300018536658	0	54	0.0	-75.42	418.86	10.86	-64.56
CC1=C(CNCC2=CN(C(C)(C)C)N=C2C(C)(C)C)C=C(C(=O)[O-])S1	REAL300018536658	1	53	-1.0	-55.44	419.22	10.17	-45.27
CC1=C(C[NH2+]C2CCC(C3=CC=C(C)C=C3)CC2)C=C(C(=O)[O-])S1	REAL300018536659	0	49	0.0	-72.66	386.32	12.15	-60.51
COC1=CC(C)=CC(OC)=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536660	0	43	-1.0	-52.88	366.63	6.63	-46.25
COC1=CC(C)=CC(OC)=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536660	1	44	0.0	-63.85	366.48	8.02	-55.83
CC1=C(C[NH2+]CC2=CC=C(OC(F)(F)F)C(Cl)=C2)C=C(C(=O)[O-])S1	REAL300018536661	0	37	0.0	-83.20	351.59	9.00	-74.20
CC1=C(C[NH2+]CC2=CC=CC(C3CC(F)(F)C3(F)F)=C2)C=C(C(=O)[O-])S1	REAL300018536662	0	43	0.0	-79.68	378.14	11.48	-68.20
CC1=C(C[NH2+]CC2=CC=C3SC=CC3=C2)C=C(C(=O)[O-])S1	REAL300018536663	0	36	0.0	-78.53	325.69	10.02	-68.51
CC1=C(C[NH2+]CC2=CC=C(C3=CC=NC=C3)C=C2)C=C(C(=O)[O-])S1	REAL300018536664	0	42	0.0	-79.67	358.18	10.31	-69.36
CC1=C(C[NH2+]CC2=C(C(F)(F)F)C(C)=CC=C2)C=C(C(=O)[O-])S1	REAL300018536665	0	39	0.0	-70.81	333.64	10.26	-60.55
CC1=C(C[NH2+]CC2=CC3=NNC=C3C=C2)C=C(C(=O)[O-])S1	REAL300018536666	0	36	0.0	-80.28	315.01	7.36	-72.92
CCC(C)C1=CC=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=C1	REAL300018536667	0	45	0.0	-72.80	367.43	11.24	-61.56
CC1=C(C[NH2+]C2CCC3(C2)CCOCC3)C=C(C(=O)[O-])S1	REAL300018536668	0	44	0.0	-72.28	338.87	7.87	-64.41
CC1=C(CNCC2=NC=C(CC3=CC=CC=C3)N2C)C=C(C(=O)[O-])S1	REAL300018536669	0	45	-1.0	-53.67	388.39	9.78	-43.89
CC1=C(C[NH2+]CC2=NC=C(CC3=CC=CC=C3)N2C)C=C(C(=O)[O-])S1	REAL300018536669	1	46	0.0	-74.38	388.25	11.17	-63.21
CC1=C(C[NH2+]CC2=CC=CC3=C2CCCC3)C=C(C(=O)[O-])S1	REAL300018536670	0	43	0.0	-72.89	344.16	11.00	-61.89
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536671	0	40	0.0	-78.45	349.26	10.55	-67.90
COC1=C(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)C=CC(Br)=C1F	REAL300018536672	0	37	0.0	-82.08	346.13	8.81	-73.27
COC1=C(CNCC2=C(C)SC(C(=O)[O-])=C2)C=CC(Br)=C1F	REAL300018536672	1	36	-1.0	-54.81	341.26	8.11	-46.70
CC1=C(C[NH2+]CC2=CC=C(N3C=CN=N3)C=C2)C=C(C(=O)[O-])S1	REAL300018536673	0	39	0.0	-89.81	341.13	8.56	-81.25
CC1=C(C[NH2+]CC2=C(C)C3=CC=CC=C3C=C2)C=C(C(=O)[O-])S1	REAL300018536674	0	42	0.0	-74.89	345.77	11.39	-63.50
CC1=C(C[NH2+]CC2=CN(C(C)(C)C)N=C2C(C)C)C=C(C(=O)[O-])S1	REAL300018536675	0	51	0.0	-77.04	414.76	10.31	-66.73
CC1=C(CNCC2=CN(C(C)(C)C)N=C2C(C)C)C=C(C(=O)[O-])S1	REAL300018536675	1	50	-1.0	-53.09	414.10	8.90	-44.19
CC1=C(C[NH2+]CC2=CC3=CC=CC=C3C(Br)=C2)C=C(C(=O)[O-])S1	REAL300018536676	0	39	0.0	-78.40	353.31	11.42	-66.98
COC1=C2C=CNC2=CC=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536677	0	41	0.0	-74.61	349.66	8.06	-66.55
COC1=C2C=CNC2=CC=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536677	1	40	-1.0	-56.29	349.05	6.70	-49.59
CC1=C(C[NH2+]CC2=CC=C(N3CCC(O)C3)C=C2)C=C(C(=O)[O-])S1	REAL300018536678	0	46	0.0	-75.47	376.37	5.65	-69.82
CCCN1N=CC(C[NH2+]CC2=C(C)SC(C(=O)[O-])=C2)=C1C	REAL300018536679	0	42	0.0	-74.31	351.67	8.54	-65.77
CCCN1N=CC(CNCC2=C(C)SC(C(=O)[O-])=C2)=C1C	REAL300018536679	1	41	-1.0	-51.71	351.80	7.14	-44.57
CC1=C(C[NH2+]CC2=CN=C(N3C=CC=N3)C(C)=C2)C=C(C(=O)[O-])S1	REAL300018536680	0	42	0.0	-84.91	360.89	9.98	-74.93
CC1=C(C[NH2+]C2CCC2CC2=CC=CC=C2)C=C(C(=O)[O-])S1	REAL300018536681	0	43	0.0	-71.91	353.86	11.61	-60.30
CCCN1N=C(C)C=C1C[NH2+]CC1=C(C)SC(C(=O)[O-])=C1	REAL300018536682	0	42	0.0	-78.76	348.76	8.44	-70.32
CCCN1N=C(C)C=C1CNCC1=C(C)SC(C(=O)[O-])=C1	REAL300018536682	1	41	-1.0	-53.19	352.18	6.99	-46.20
CC1=C(C[NH2+]CC2=CN(C)N=C2C2CCC2)C=C(C(=O)[O-])S1	REAL300018536683	0	43	0.0	-78.47	360.75	9.08	-69.39
CC1=C(CNCC2=CN(C)N=C2C2CCC2)C=C(C(=O)[O-])S1	REAL300018536683	1	42	-1.0	-56.03	358.25	7.71	-48.32
CC1=C(CNCC2=CN=C(C(C)(C)C)O2)C=C(C(=O)[O-])S1	REAL300018536684	0	40	-1.0	-52.43	348.11	4.74	-47.69
CC1=C(C[NH2+]CC2=CN=C(C(C)(C)C)O2)C=C(C(=O)[O-])S1	REAL300018536684	1	41	0.0	-75.95	347.96	6.14	-69.81
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH2+]CC[C@H]2C[C@H](F)C2)O1	REAL300018536685	0	43	0.0	-66.95	353.84	11.25	-55.70
O=C([O-])C1=CC=C(COC2=CC=CC=C2C[NH2+]CC[C@H]2C[C@H](F)C2)C=C1	REAL300018536686	0	50	0.0	-74.63	407.63	12.11	-62.52
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CC[C@H]3C[C@H](F)C3)O2)C=C1	REAL300018536687	0	43	0.0	-84.12	357.59	10.59	-73.53
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CC[C@H]3C[C@H](F)C3)O2)C=C1	REAL300018536688	0	43	0.0	-84.12	357.59	10.59	-73.53
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[NH2+]CC[C@H]1C[C@H](F)C1	REAL300018536689	0	43	0.0	-54.81	352.43	9.97	-44.84
CC1=CC(C[NH2+]CC[C@H]2C[C@H](F)C2)=CC(C)=C1OCC(=O)[O-]	REAL300018536690	0	46	0.0	-84.14	372.80	10.56	-73.58
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CC[C@H]2C[C@H](F)C2)C=C1	REAL300018536691	0	43	0.0	-79.85	356.23	8.74	-71.11
O=C([O-])C1=CC=C(C[NH2+]CC[C@H]2C[C@H](F)C2)C(C(F)(F)F)=C1	REAL300018536692	0	39	0.0	-78.86	326.09	9.79	-69.07
CC1=CC(Br)=C(OCC(=O)[O-])C(C[NH2+]CC[C@H]2C[C@H](F)C2)=C1	REAL300018536693	0	43	0.0	-57.87	370.60	10.38	-47.49
O=C([O-])C1=CC=C(C[NH2+]CC[C@H]2C[C@H](F)C2)C=C1Br	REAL300018536694	0	36	0.0	-80.29	313.96	9.23	-71.06
O=C([O-])CN1C=C(C[NH2+]CC[C@H]2C[C@H](F)C2)C(C2=CC=CC=C2)=N1	REAL300018536695	0	46	0.0	-72.00	376.98	10.31	-61.69
O=C([O-])C1=CC2=C(SC(C[NH2+]CC[C@H]3C[C@H](F)C3)=C2)S1	REAL300018536696	0	36	0.0	-83.24	325.89	9.43	-73.81
CC(OC1=CC=C(Cl)C=C1C[NH2+]CC[C@H]1C[C@H](F)C1)C(=O)[O-]	REAL300018536697	0	43	0.0	-51.00	361.90	10.16	-40.84
O=C([O-])C1=CN2C(C[NH2+]CC[C@H]3C[C@H](F)C3)=CN=C2C(Br)=C1	REAL300018536698	0	39	0.0	-67.11	345.80	9.72	-57.39
O=C([O-])C1=CC=CC(C[NH2+]CC[C@H]2C[C@H](F)C2)=C1Br	REAL300018536699	0	36	0.0	-68.69	308.88	9.16	-59.53
O=C([O-])C1=CC(C[NH2+]CC[C@H]2C[C@H](F)C2)=CC(C(F)(F)F)=C1	REAL300018536700	0	39	0.0	-73.36	336.37	9.72	-63.64
O=C([O-])C1=CC(Br)=CN2C(C[NH2+]CC[C@H]3C[C@H](F)C3)=CN=C12	REAL300018536701	0	39	0.0	-89.89	345.89	9.93	-79.96
O=C([O-])C1(C2=CC=CC(Br)=C2)CC([NH2+]CC[C@H]2C[C@H](F)C2)C1	REAL300018536702	0	43	0.0	-58.19	362.72	10.97	-47.22
O=C([O-])C1=CC(Br)=CC(C[NH2+]CC[C@H]2C[C@H](F)C2)=C1	REAL300018536703	0	36	0.0	-72.28	318.94	9.34	-62.94
O=C([O-])C1=CC=C(C[NH+]2CCC(N3C=C([N+](=O)[O-])C=N3)CC2)C=C1	REAL300018536704	0	42	0.0	-92.85	346.62	10.21	-82.64
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH+]2CCC(N3C=C([N+](=O)[O-])C=N3)CC2)O1	REAL300018536705	0	49	0.0	-74.20	402.95	12.71	-61.49
CC1=C(C(=O)[O-])C=C(C[NH+]2CCC(N3C=C([N+](=O)[O-])C=N3)CC2)O1	REAL300018536706	0	42	0.0	-79.45	348.92	9.27	-70.18
CC1=C(C(=O)[O-])C=C(CN2CCC(N3C=C([N+](=O)[O-])C=N3)CC2)O1	REAL300018536706	1	41	-1.0	-52.64	347.55	7.02	-45.62
O=C([O-])C1=C(C[NH+]2CCC(N3C=C([N+](=O)[O-])C=N3)CC2)C=CO1	REAL300018536707	0	39	0.0	-53.86	325.19	8.55	-45.31
O=C([O-])C1=C(CN2CCC(N3C=C([N+](=O)[O-])C=N3)CC2)C=CO1	REAL300018536707	1	38	-1.0	-52.64	326.02	6.48	-46.16
O=C([O-])C1=COC(C[NH+]2CCC(N3C=C([N+](=O)[O-])C=N3)CC2)=C1	REAL300018536708	0	39	0.0	-79.10	330.30	8.50	-70.60
O=C([O-])C1=COC(CN2CCC(N3C=C([N+](=O)[O-])C=N3)CC2)=C1	REAL300018536708	1	38	-1.0	-52.17	327.96	6.24	-45.93
O=C([O-])CN1C=C(CN2CCC(N3C=C([N+](=O)[O-])C=N3)CC2)N=N1	REAL300018536709	0	40	-1.0	-52.84	342.21	4.76	-48.08
O=C([O-])C1=CC=C(C[NH+]2CCC(N3C=C([N+](=O)[O-])C=N3)CC2)O1	REAL300018536710	0	39	0.0	-80.80	330.05	8.75	-72.05
O=C([O-])C1=CC=C(CN2CCC(N3C=C([N+](=O)[O-])C=N3)CC2)O1	REAL300018536710	1	38	-1.0	-53.57	326.68	6.36	-47.21
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CC(OC1=CC=C(C[NH+]2CCC(N3C=C([N+](=O)[O-])C=N3)CC2)C=C1)C(=O)[O-]	REAL300018536726	0	49	0.0	-91.30	395.57	11.08	-80.22
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CC(C[NH2+]C(CC1=CC=CS1)C(=O)[O-])CC1=CC=CC=C1	REAL300018536752	0	42	0.0	-27.21	341.79	10.78	-16.43
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CC(C)C1=CN=C(CNC(CC2=CC=CS2)C(=O)[O-])S1	REAL300018536756	0	37	-1.0	-46.70	333.83	7.04	-39.66
CC(C)C1=CN=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])S1	REAL300018536756	1	38	0.0	-24.55	332.72	7.97	-16.58
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CC(C)C1=CC=C(CC[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=C1	REAL300018536761	0	45	0.0	-32.07	366.32	11.37	-20.70
CC1=CN2C=C(C[NH2+]C(CC3=CC=CS3)C(=O)[O-])N=C2C=C1	REAL300018536762	0	39	0.0	-35.22	335.10	9.90	-25.32
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN=C(C2=CC=C(Cl)C=C2)S1	REAL300018536763	0	39	0.0	-27.08	368.19	10.31	-16.77
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CN(C)CC1=CN=C(CNC(CC2=CC=CS2)C(=O)[O-])S1	REAL300018536766	0	39	-1.0	-46.94	347.06	4.40	-42.54
C[NH+](C)CC1=CN=C(CNC(CC2=CC=CS2)C(=O)[O-])S1	REAL300018536766	1	40	0.0	-68.20	349.43	6.89	-61.31
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C[NH+](C)CC1=CC(CNC(CC2=CC=CS2)C(=O)[O-])=NO1	REAL300018536769	1	40	0.0	-64.38	343.92	7.15	-57.23
CC1=CC=CC=C1N1C=C(CNC(CC2=CC=CS2)C(=O)[O-])N=N1	REAL300018536770	0	41	-1.0	-59.49	359.56	8.35	-51.14
COCCOCC1=CC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=C1	REAL300018536771	0	47	0.0	-29.23	396.97	8.73	-20.50
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COC1=CC=C(F)C=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536773	0	37	0.0	-27.78	319.96	8.13	-19.65
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN(CC(F)F)N=C1	REAL300018536774	0	36	0.0	-36.68	321.61	7.70	-28.98
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(C2CCC2)C=C1	REAL300018536775	0	43	0.0	-25.36	350.87	11.32	-14.04
CC1=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])N2C(C3CC3)=CSC2=N1	REAL300018536776	0	43	0.0	-26.28	366.78	10.80	-15.48
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C2CCCC2=N1	REAL300018536777	0	39	0.0	-32.48	327.24	8.77	-23.71
O=C([O-])C(CC1=CC=CS1)NCC1=CC=C2CCCC2=N1	REAL300018536777	1	38	-1.0	-46.46	328.79	7.67	-38.79
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=NN1C1CCCC1	REAL300018536778	0	43	0.0	-27.76	352.47	9.23	-18.53
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(C2CC2)C=C1	REAL300018536779	0	40	0.0	-28.47	335.96	10.85	-17.62
CC1=NN(C2=CC=CC(F)=C2)C=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536780	0	43	0.0	-28.03	369.30	10.58	-17.45
CC1=CC(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])=CC=C1C(F)(F)F	REAL300018536781	0	39	0.0	-30.80	341.17	10.26	-20.54
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN=NN1C1=CC=CC=C1	REAL300018536782	0	39	0.0	-28.94	336.22	8.36	-20.58
CCC1=CC=CC(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])=C1O	REAL300018536783	0	40	0.0	-26.31	338.10	7.45	-18.86
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(OC2=CC=C(F)C=C2)N=C1	REAL300018536784	0	43	0.0	-28.54	378.21	9.13	-19.41
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C2OCCOC2=C1	REAL300018536785	0	39	0.0	-31.79	329.09	7.83	-23.96
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=CC(Br)=C1	REAL300018536786	0	33	0.0	-27.01	305.88	9.28	-17.73
COC1=CC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=C1OC	REAL300018536787	0	41	0.0	-30.82	343.33	7.86	-22.96
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=CC=C1C(F)(F)F	REAL300018536788	0	36	0.0	-28.77	313.67	9.80	-18.97
CCOC1=CC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=C1OC	REAL300018536789	0	44	0.0	-31.45	367.35	8.86	-22.59
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(C2=CC=C(F)C=C2)O1	REAL300018536790	0	40	0.0	-32.93	353.40	10.70	-22.23
O=C([O-])C(CC1=CC=CS1)NCC1=CC=C(C2=CC=C(F)C=C2)O1	REAL300018536790	1	39	-1.0	-47.59	352.08	9.59	-38.00
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC(Br)=CS1	REAL300018536791	0	30	0.0	-25.96	298.13	8.50	-17.46
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CSC(C2=CC=C(F)C=C2)=N1	REAL300018536792	0	39	0.0	-32.93	358.00	9.60	-23.33
CC1=NN(C)C(Cl)=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536793	0	36	0.0	-25.94	323.26	7.37	-18.57
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(N2C=CC=N2)C=C1	REAL300018536794	0	40	0.0	-30.10	344.79	9.98	-20.12
CCOC1=CC=CC(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])=C1	REAL300018536795	0	40	0.0	-27.99	338.10	8.97	-19.02
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=CC2=C1OCO2	REAL300018536796	0	36	0.0	-30.43	311.13	7.38	-23.05
COC1=NC2=CC=CC=C2C=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536797	0	42	0.0	-25.07	357.33	7.77	-17.30
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC(C(F)(F)F)=CC=C1Cl	REAL300018536798	0	36	0.0	-23.93	336.02	10.23	-13.70
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(F)C(Cl)=C1	REAL300018536799	0	33	0.0	-30.24	309.34	9.30	-20.94
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(F)C(C(F)(F)F)=C1	REAL300018536800	0	36	0.0	-31.43	331.07	9.80	-21.63
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC(Cl)=CC=C1Cl	REAL300018536801	0	33	0.0	-24.54	312.32	9.61	-14.93
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(F)C=C1C(F)(F)F	REAL300018536802	0	36	0.0	-29.07	320.07	9.87	-19.20
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC(F)=CC(C(F)(F)F)=C1	REAL300018536803	0	36	0.0	-30.24	330.56	9.76	-20.48
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC(F)=CC=C1Br	REAL300018536804	0	33	0.0	-24.82	306.50	9.33	-15.49
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	REAL300018536805	0	39	0.0	-28.65	362.92	10.73	-17.92
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC(Cl)=CC=C1F	REAL300018536806	0	33	0.0	-27.76	308.73	9.30	-18.46
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=CC(C2=CC=CC=N2)=C1	REAL300018536807	0	42	0.0	-34.44	358.47	10.62	-23.82
CC1=NN(C(C)(C)C)C(C)=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536808	0	48	0.0	-25.40	380.43	9.31	-16.09
CCC(C[NH2+]C(CC1=CC=CS1)C(=O)[O-])C1=CC=CC=C1	REAL300018536809	0	42	0.0	-31.37	342.29	10.68	-20.69
CC1=CC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C(Br)=C1	REAL300018536810	0	36	0.0	-25.86	321.52	9.93	-15.93
O=C([O-])C(CC1=CC=CS1)[NH2+]CC=CC1=CC=C(F)C=C1	REAL300018536811	0	37	0.0	-31.63	322.04	10.03	-21.60
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=NC=CC=C1C(F)(F)F	REAL300018536812	0	35	0.0	-29.00	305.96	7.69	-21.31
COC1=CC=C2OC(C[NH2+]C(CC3=CC=CS3)C(=O)[O-])=CC2=C1	REAL300018536813	0	40	0.0	-32.11	341.94	8.48	-23.63
CC1=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C2=CC=CC=C2O1	REAL300018536814	0	39	0.0	-28.78	333.85	9.88	-18.90
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=COC2=CC=CC=C12	REAL300018536815	0	36	0.0	-28.53	314.66	9.11	-19.42
CC1=CC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=C1Br	REAL300018536816	0	36	0.0	-29.75	324.08	9.85	-19.90
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN=C2C=NC=CN12	REAL300018536817	0	35	0.0	-30.58	308.40	7.41	-23.17
CC1=CN2C(C[NH2+]C(CC3=CC=CS3)C(=O)[O-])=CN=C2C=C1	REAL300018536818	0	39	0.0	-28.39	332.66	9.75	-18.64
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN=C2C=CSC2=C1	REAL300018536819	0	35	0.0	-28.93	316.99	8.21	-20.72
CN1C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])=NC2=CC=C(Cl)C=C21	REAL300018536820	0	39	0.0	-33.84	350.73	9.61	-24.23
CC1=CC(Cl)=CC(C)=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536821	0	39	0.0	-26.43	336.43	10.30	-16.13
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(OC(F)F)C(F)=C1	REAL300018536822	0	37	0.0	-31.51	330.07	8.31	-23.20
CC1=NN2C(=NC(C)=C2C[NH2+]C(CC2=CC=CS2)C(=O)[O-])S1	REAL300018536823	0	38	0.0	-31.36	339.46	7.91	-23.45
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=CC(OCC2=CC=C(F)C=C2)=C1	REAL300018536824	0	47	0.0	-29.57	402.28	12.02	-17.55
CN1C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])=NC2=CC(Cl)=CC=C21	REAL300018536825	0	39	0.0	-25.88	348.63	9.56	-16.32
CC(C[NH2+]C(CC1=CC=CS1)C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018536826	0	39	0.0	-29.94	343.74	10.69	-19.25
COC1=CC(Cl)=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=C1Cl	REAL300018536827	0	37	0.0	-26.33	343.70	9.04	-17.29
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1F	REAL300018536828	0	42	0.0	-33.43	361.39	10.44	-22.99
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1CCOC2=CC=CC=C21	REAL300018536829	0	41	0.0	-28.73	331.66	9.14	-19.59
CC(C)(C)C1=NN(CC2=CC=CC=C2)C=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536830	0	55	0.0	-27.84	433.70	12.60	-15.24
CC1(C)CCC2=C(C1)SC(CNC(CC1=CC=CS1)C(=O)[O-])=N2	REAL300018536831	0	44	-1.0	-48.09	369.74	8.28	-39.81
CC1(C)CCC2=C(C1)SC(C[NH2+]C(CC1=CC=CS1)C(=O)[O-])=N2	REAL300018536831	1	45	0.0	-27.69	370.73	9.42	-18.27
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN=C(C2CCCO2)S1	REAL300018536832	0	40	0.0	-31.49	350.81	6.95	-24.54
COC1=C(Br)C=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])S1	REAL300018536833	0	34	0.0	-29.11	328.65	7.90	-21.21
CC1=CC(Cl)=CC=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536834	0	36	0.0	-24.69	312.98	9.73	-14.96
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN=CC(Br)=C1	REAL300018536835	0	32	0.0	-29.12	300.75	7.49	-21.63
CCN1N=C(CNC(CC2=CC=CS2)C(=O)[O-])C2=CC=CC=C21	REAL300018536836	0	41	-1.0	-47.98	360.07	8.43	-39.55
CCN1N=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C2=CC=CC=C21	REAL300018536836	1	42	0.0	-30.72	357.18	9.49	-21.23
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=NC=C(Cl)S1	REAL300018536837	0	29	0.0	-25.49	287.27	6.46	-19.03
O=C([O-])C(CC1=CC=CS1)NCC1=NC=C(Cl)S1	REAL300018536837	1	28	-1.0	-43.00	287.12	5.45	-37.55
O=C([O-])C(CC1=CC=CS1)[NH2+]CCCCC1=CC=CC(C(F)(F)F)=C1	REAL300018536838	0	45	0.0	-35.85	389.98	12.08	-23.77
CCSC1=CC=CC(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])=C1	REAL300018536839	0	40	0.0	-26.75	346.27	10.52	-16.23
O=C([O-])C(CC1=CC=CS1)[NH2+]CCSCC1=CC=CC=C1	REAL300018536840	0	40	0.0	-30.19	351.28	10.84	-19.35
CCCC1=CC=CC(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])=C1	REAL300018536841	0	42	0.0	-27.00	348.97	10.88	-16.12
COC1=CC=C(C2=CC=NC=C2)C=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536842	0	46	0.0	-29.65	382.56	9.75	-19.90
O=C([O-])C(CC1=CC=CS1)[NH2+]CCCC1=CC=C2OCCC2=C1	REAL300018536843	0	44	0.0	-33.59	363.49	10.07	-23.52
COC1=C(Br)C=CC=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536844	0	37	0.0	-22.88	334.36	8.85	-14.03
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC(F)=CC(Cl)=C1	REAL300018536845	0	33	0.0	-29.91	309.88	9.32	-20.59
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN(CC2=CC=C(F)C=C2)N=C1	REAL300018536846	0	43	0.0	-33.92	375.78	10.47	-23.45
CC(CC[NH2+]C(CC1=CC=CS1)C(=O)[O-])C1=CC=CC=C1	REAL300018536847	0	42	0.0	-29.00	343.68	10.67	-18.33
O=C([O-])C(CC1=CC=CS1)[NH2+]CCCC1=C(F)C=CC=C1Cl	REAL300018536848	0	39	0.0	-30.89	349.11	10.75	-20.14
CC1=NC2=CC=C(C[NH2+]C(CC3=CC=CS3)C(=O)[O-])C=C2C=C1	REAL300018536849	0	41	0.0	-31.90	349.45	9.71	-22.19
CC(C[NH2+]C(CC1=CC=CS1)C(=O)[O-])C1=CC=CC(Cl)=C1	REAL300018536850	0	39	0.0	-29.91	339.17	10.58	-19.33
CC(C[NH2+]C(CC1=CC=CS1)C(=O)[O-])C1=CC=C(F)C=C1	REAL300018536851	0	39	0.0	-33.23	327.00	10.02	-23.21
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(Cl)C=C1F	REAL300018536852	0	33	0.0	-29.43	307.41	9.28	-20.15
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(Br)O1	REAL300018536853	0	30	0.0	-31.32	287.87	7.56	-23.76
CC1=CC(C(F)(F)F)=CC=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536854	0	39	0.0	-25.90	334.99	10.21	-15.69
COC1=CC=C2N=C(CNC(CC3=CC=CS3)C(=O)[O-])SC2=C1	REAL300018536855	0	38	-1.0	-49.89	347.16	6.44	-43.45
COC1=CC=C2N=C(C[NH2+]C(CC3=CC=CS3)C(=O)[O-])SC2=C1	REAL300018536855	1	39	0.0	-28.40	348.40	7.56	-20.84
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC(Br)=C(Cl)S1	REAL300018536856	0	30	0.0	-28.75	313.15	9.01	-19.74
CC(C)(C)N1C=C(CNC(CC2=CC=CS2)C(=O)[O-])N=N1	REAL300018536857	0	40	-1.0	-59.29	342.03	6.14	-53.15
CCN(C)C1=CC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=N1	REAL300018536858	0	43	0.0	-26.62	355.57	9.51	-17.11
COCCN(C)C1=CC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=N1	REAL300018536859	0	47	0.0	-27.09	386.95	8.70	-18.39
CC(C)N(C)C1=CC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=N1	REAL300018536860	0	46	0.0	-26.92	373.16	10.04	-16.88
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(OCC2CC2)C=C1	REAL300018536861	0	44	0.0	-26.99	369.47	10.58	-16.41
O=C([O-])C(CC1=CC=CS1)NCC1=NC=CN1C1=CC=CC=C1	REAL300018536862	0	39	-1.0	-53.89	341.97	9.12	-44.77
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=NC=CN1C1=CC=CC=C1	REAL300018536862	1	40	0.0	-28.40	344.05	10.44	-17.96
CC(C)=CCCC(C)CC[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536863	0	48	0.0	-30.04	378.02	11.16	-18.88
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(Cl)C(Br)=C1	REAL300018536864	0	33	0.0	-28.47	320.71	9.74	-18.73
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=CC(Cl)=C1[O-]	REAL300018536865	0	33	-1.0	-41.39	307.54	7.22	-34.17
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC(Cl)=CC(F)=C1[O-]	REAL300018536866	0	33	-1.0	-39.75	313.16	7.35	-32.40
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=NN(C(F)F)C=C1	REAL300018536867	0	33	0.0	-25.71	300.59	6.58	-19.13
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(Br)C2=CC=CN=C12	REAL300018536868	0	38	0.0	-29.55	344.74	9.82	-19.73
COC1=CC(Br)=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=C1O	REAL300018536869	0	38	0.0	-24.94	342.10	6.48	-18.46
CC(C)C1CC(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])CCO1	REAL300018536870	0	46	0.0	-32.96	357.87	8.80	-24.16
CC1=CC(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])=CC=C1Cl	REAL300018536871	0	36	0.0	-29.39	322.21	9.84	-19.55
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(OC2=CC=CC=C2)O1	REAL300018536872	0	41	0.0	-26.02	351.88	10.49	-15.53
COC1=CC(C2=CC=CC=C2)=CC=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536873	0	47	0.0	-28.75	388.70	11.56	-17.19
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(SC(F)F)C=C1	REAL300018536874	0	37	0.0	-27.56	336.25	10.04	-17.52
CC(C)CN1C=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=N1	REAL300018536875	0	42	0.0	-32.87	352.40	8.95	-23.92
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(SC2=CC=CC=N2)O1	REAL300018536876	0	40	0.0	-32.41	361.51	9.87	-22.54
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1CC2=CC=CC=C2C1	REAL300018536877	0	40	0.0	-29.08	328.59	10.55	-18.53
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(OC2=CC=CC(F)=C2)C=C1	REAL300018536878	0	44	0.0	-29.84	381.54	11.68	-18.16
CC1=CC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=C1Cl	REAL300018536879	0	36	0.0	-29.76	320.05	9.77	-19.99
COC1=CC(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])=CC=C1C	REAL300018536880	0	40	0.0	-29.73	336.32	8.79	-20.94
CC(O)C1=NC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])S1	REAL300018536881	0	36	0.0	-30.35	325.66	4.14	-26.21
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC(Cl)=CS1	REAL300018536882	0	30	0.0	-25.96	293.54	8.39	-17.57
CC(C)(C)C1=CC=C(CC[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=C1	REAL300018536883	0	48	0.0	-32.87	384.46	11.85	-21.02
CN1N=CC(Br)=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536884	0	33	0.0	-22.93	308.36	6.93	-16.00
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=C(Cl)C=CS1	REAL300018536885	0	30	0.0	-24.78	290.62	8.27	-16.51
CCOC1=CC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=C1F	REAL300018536886	0	40	0.0	-30.75	344.33	9.05	-21.70
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN=C(C2=CC=CO2)S1	REAL300018536887	0	36	0.0	-31.85	333.22	7.81	-24.04
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC2=CC=CC=C2N1	REAL300018536888	0	37	0.0	-28.93	317.30	8.65	-20.28
CC(C)(C)C1=CN=C(CNC(CC2=CC=CS2)C(=O)[O-])S1	REAL300018536889	0	40	-1.0	-47.23	354.65	7.43	-39.80
CC(C)(C)C1=CN=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])S1	REAL300018536889	1	41	0.0	-24.82	351.76	8.50	-16.32
CSC1=CC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])S1	REAL300018536890	0	34	0.0	-25.14	319.95	9.09	-16.05
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(OCCCCl)C=C1	REAL300018536891	0	43	0.0	-29.83	376.44	10.42	-19.41
CN1C=C(C2=CC=C(C[NH2+]C(CC3=CC=CS3)C(=O)[O-])C=C2)C=N1	REAL300018536892	0	43	0.0	-31.50	365.23	10.03	-21.47
CN(C)C1=CC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C(C(F)(F)F)=C1	REAL300018536893	0	44	0.0	-28.99	366.49	10.24	-18.75
CN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=N1	REAL300018536894	0	47	0.0	-29.04	393.49	11.16	-17.88
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1CCC(C2=CC=CC=C2)CC1	REAL300018536895	0	49	0.0	-31.67	383.69	12.49	-19.18
O=C([O-])C(CC1=CC=CS1)[NH2+]CC(CC1=CC=CC=C1)CC1=CC=CC=C1	REAL300018536896	0	52	0.0	-26.90	413.84	14.40	-12.50
CC1=NN(C(C)C)C=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536897	0	42	0.0	-28.80	349.08	8.54	-20.26
COC1=CC=CC(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])=C1F	REAL300018536898	0	37	0.0	-26.96	321.62	8.07	-18.89
O=C([O-])C(CC1=CC=CS1)NCC1=C(Br)N2C=CC=CC2=N1	REAL300018536899	0	35	-1.0	-50.40	335.98	8.55	-41.85
CN1C=C(C2=CC=C(C[NH2+]C(CC3=CC=CS3)C(=O)[O-])S2)C=N1	REAL300018536900	0	40	0.0	-32.81	360.70	9.43	-23.38
CC(C[NH2+]C(CC1=CC=CS1)C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018536901	0	42	0.0	-34.79	361.49	11.06	-23.73
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=C(Cl)N(CC2=CC=CC=C2)N=C1	REAL300018536902	0	43	0.0	-26.77	384.66	10.67	-16.10
COC1=CC=CC(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])=C1OC	REAL300018536903	0	41	0.0	-25.93	345.53	8.00	-17.93
CC1=NN(C)C2=NC=C(C[NH2+]C(CC3=CC=CS3)C(=O)[O-])C=C12	REAL300018536904	0	41	0.0	-36.00	353.01	8.47	-27.53
CN1C=NC2=CC(C[NH2+]C(CC3=CC=CS3)C(=O)[O-])=CC=C21	REAL300018536905	0	39	0.0	-31.74	335.13	10.07	-21.67
CN(C)C1=NC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=N1	REAL300018536906	0	39	0.0	-31.85	332.88	9.27	-22.58
CN1N=NC2=CC(C[NH2+]C(CC3=CC=CS3)C(=O)[O-])=CC=C21	REAL300018536907	0	38	0.0	-33.57	330.73	7.19	-26.38
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=CC2=NC=CN21	REAL300018536908	0	36	0.0	-34.92	309.11	9.01	-25.91
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN=C(C2CC2)N=C1	REAL300018536909	0	38	0.0	-31.49	328.74	8.40	-23.09
COCCN1C=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=N1	REAL300018536910	0	40	0.0	-33.33	344.76	6.46	-26.87
O=C([O-])C(CC1=CC=CS1)[NH2+]CCCCCOC1=CC=CC=C1	REAL300018536911	0	46	0.0	-32.75	379.07	10.59	-22.16
COCC(C)OC1=CC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=C1	REAL300018536912	0	47	0.0	-27.80	386.70	8.93	-18.87
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=NN1CCC1=CC=CC=C1	REAL300018536913	0	46	0.0	-25.52	372.66	10.59	-14.93
NS(=O)(=O)C1=CC(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])=CC=C1Cl	REAL300018536914	0	38	0.0	-40.82	351.89	4.17	-36.65
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(OC2CCOC2)C=C1	REAL300018536915	0	45	0.0	-32.64	372.08	8.39	-24.25
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN=C(C2=CC=CC=C2F)S1	REAL300018536916	0	39	0.0	-29.99	354.65	9.99	-20.00
CN1C=C(C2=NC(C[NH2+]C(CC3=CC=CS3)C(=O)[O-])=CS2)C=N1	REAL300018536917	0	39	0.0	-35.98	354.93	7.30	-28.68
COC1=CC=C(C2=CC=CC=C2C)C=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536918	0	50	0.0	-27.43	412.05	12.28	-15.15
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=CC(C2CC2)=C1	REAL300018536919	0	40	0.0	-27.96	335.96	10.84	-17.12
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=NC2=C(Br)C=CC=C12	REAL300018536920	0	38	0.0	-28.81	338.13	9.60	-19.21
CC1=CC(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])=NC=C1Br	REAL300018536921	0	35	0.0	-31.51	320.23	8.05	-23.46
CC(C)(C)C1=CSC(CNC(CC2=CC=CS2)C(=O)[O-])=N1	REAL300018536922	0	40	-1.0	-43.64	353.79	7.36	-36.28
CC(C)(C)C1=CSC(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])=N1	REAL300018536922	1	41	0.0	-25.48	352.32	8.46	-17.02
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=NC=C(Br)C=C1F	REAL300018536923	0	32	0.0	-27.39	307.08	7.50	-19.89
CC1=CC(Br)=CN2C(C[NH2+]C(CC3=CC=CS3)C(=O)[O-])=CN=C12	REAL300018536924	0	39	0.0	-28.36	354.15	10.29	-18.07
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN=C(C2CCCC2)S1	REAL300018536925	0	42	0.0	-25.69	357.03	9.36	-16.33
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN=C(C2=C(F)C=CC=C2F)S1	REAL300018536926	0	39	0.0	-29.44	359.62	10.02	-19.42
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN=C(C2CCCCC2)S1	REAL300018536927	0	45	0.0	-25.49	375.70	9.94	-15.55
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN=C(C2CC2)S1	REAL300018536928	0	36	0.0	-28.67	323.33	8.33	-20.34
CC(C)CC1=NC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])S1	REAL300018536929	0	41	0.0	-26.28	354.29	8.94	-17.34
CC(C)C1=NC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])S1	REAL300018536930	0	38	0.0	-25.72	334.09	8.04	-17.68
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN=C(C2=CC=CS2)S1	REAL300018536931	0	36	0.0	-25.95	342.01	8.82	-17.13
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN=C(C2=CC=CC(Cl)=C2)S1	REAL300018536932	0	39	0.0	-25.78	366.87	10.27	-15.51
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN=C(C2=CSC=C2)S1	REAL300018536933	0	36	0.0	-29.45	341.59	8.67	-20.78
CC1=CC=C(C2=NC=C(C[NH2+]C(CC3=CC=CS3)C(=O)[O-])S2)C=C1C	REAL300018536934	0	45	0.0	-27.23	389.84	11.00	-16.23
CC1=CC=C(C2=NC=C(C[NH2+]C(CC3=CC=CS3)C(=O)[O-])S2)O1	REAL300018536935	0	39	0.0	-27.53	356.15	8.70	-18.83
CC1=CC(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])=C(Br)C=C1F	REAL300018536936	0	36	0.0	-22.05	328.55	10.06	-11.99
CC1=CC(Br)=CC=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536937	0	36	0.0	-24.59	317.55	9.84	-14.75
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN=C(CCC2=CC=CC=C2)S1	REAL300018536938	0	45	0.0	-27.85	396.02	11.28	-16.57
COCCC1=NC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])S1	REAL300018536939	0	39	0.0	-26.90	346.97	6.51	-20.39
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN(CC(F)(F)F)N=C1	REAL300018536940	0	36	0.0	-32.61	328.96	7.92	-24.69
O=C([O-])C(CC1=CC=CS1)NCC1=NC2=CC(Br)=CC=C2O1	REAL300018536941	0	34	-1.0	-46.87	328.88	5.30	-41.57
O=C([O-])C(CC1=CC=CS1)[NH2+]CCCC1=C(Cl)C=CC=C1Cl	REAL300018536942	0	39	0.0	-30.54	357.86	11.15	-19.39
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(Cl)C=C1Br	REAL300018536943	0	33	0.0	-26.60	316.83	9.78	-16.82
CC1=C(Br)C=NC=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536944	0	35	0.0	-25.25	309.96	7.97	-17.28
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN2C=CC(Br)=CC2=N1	REAL300018536945	0	36	0.0	-36.61	335.04	9.87	-26.74
COC1=CC=C(CN2C=C(CNC(CC3=CC=CS3)C(=O)[O-])N=N2)C=C1	REAL300018536946	0	45	-1.0	-62.55	393.18	7.28	-55.27
O=C([O-])C(CC1=CC=CS1)NCC1=NC2=C(CCC2)S1	REAL300018536947	0	35	-1.0	-48.49	315.90	6.85	-41.64
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=NC2=C(CCC2)S1	REAL300018536947	1	36	0.0	-26.23	317.37	7.90	-18.33
CC1=NN(C2=CC=CC=C2F)C=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536948	0	43	0.0	-32.86	369.62	10.68	-22.18
CC1=NN(C2=CC=C(C)C=C2)C=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536949	0	46	0.0	-29.18	384.30	11.18	-18.00
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN=C(C2=CC=CN=C2)S1	REAL300018536950	0	38	0.0	-28.00	346.46	8.01	-19.99
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC(Br)=C([N+](=O)[O-])S1	REAL300018536951	0	32	0.0	-34.91	323.02	9.15	-25.76
CC(CCC1=CC=CC=C1)C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536952	0	45	0.0	-27.81	364.09	11.61	-16.20
CC1=CC=C(CCC[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=N1	REAL300018536953	0	41	0.0	-34.69	346.20	9.13	-25.56
COC1=CC=C(CC(C)C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=C1F	REAL300018536954	0	46	0.0	-33.51	379.19	10.16	-23.35
CC(C[NH2+]C(CC1=CC=CS1)C(=O)[O-])CC1CCCCC1	REAL300018536955	0	48	0.0	-28.73	362.62	10.90	-17.83
CC1=C(C)C=C2OC(C[NH2+]C(CC3=CC=CS3)C(=O)[O-])=CC2=C1	REAL300018536956	0	42	0.0	-32.44	352.92	10.47	-21.97
CC1=C(C)C=C2OC(CNC(CC3=CC=CS3)C(=O)[O-])=CC2=C1	REAL300018536956	1	41	-1.0	-49.71	351.60	9.36	-40.35
CCC1=NN(C)C(CC)=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536957	0	45	0.0	-27.98	371.30	8.99	-18.99
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN=C(C2CCC2)S1	REAL300018536958	0	39	0.0	-26.22	340.99	8.88	-17.34
CCC1=C2OC(C[NH2+]C(CC3=CC=CS3)C(=O)[O-])=CC2=CC=C1	REAL300018536959	0	42	0.0	-31.39	355.37	10.63	-20.76
CCC1=C2OC(CNC(CC3=CC=CS3)C(=O)[O-])=CC2=CC=C1	REAL300018536959	1	41	-1.0	-49.46	355.95	9.65	-39.81
CCCC1CCC(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])CC1	REAL300018536960	0	48	0.0	-30.08	368.32	11.09	-18.99
CC(C[NH2+]C(CC1=CC=CS1)C(=O)[O-])C1=CC=C(S(C)(=O)=O)C=C1	REAL300018536961	0	45	0.0	-41.89	381.28	7.48	-34.41
CC(C)C1CCC(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])CC1	REAL300018536962	0	48	0.0	-30.70	354.86	10.51	-20.19
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=NC2=CC=C(Br)C=C2S1	REAL300018536963	0	35	0.0	-26.57	339.71	8.79	-17.78
CC(C)CN1N=CC=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536964	0	42	0.0	-24.80	342.60	8.29	-16.51
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN(CC2CCCO2)N=N1	REAL300018536965	0	43	0.0	-39.58	361.75	6.32	-33.26
O=C([O-])C(CC1=CC=CS1)NCC1=CN(CC2CCCO2)N=N1	REAL300018536965	1	42	-1.0	-62.23	360.52	5.21	-57.02
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN(C2=CC=C(F)C=C2Cl)N=N1	REAL300018536966	0	39	0.0	-39.80	361.04	9.24	-30.56
O=C([O-])C(CC1=CC=CS1)NCC1=CN(C2=CC=C(F)C=C2Cl)N=N1	REAL300018536966	1	38	-1.0	-58.78	361.69	8.28	-50.50
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CN(C2=CC=C(Cl)C=C2Cl)N=N1	REAL300018536967	0	39	0.0	-40.21	373.51	9.76	-30.45
O=C([O-])C(CC1=CC=CS1)NCC1=CN(C2=CC=C(Cl)C=C2Cl)N=N1	REAL300018536967	1	38	-1.0	-58.87	372.03	8.71	-50.16
CC1=CC(C)=C(C=CC[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=C1C	REAL300018536968	0	46	0.0	-30.38	373.66	11.76	-18.62
CC(=CC1=CC=CC=C1OC(F)F)C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536969	0	44	0.0	-31.96	370.72	10.06	-21.90
CC(=CC1=CC=CC=C1C(F)(F)F)C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536970	0	43	0.0	-31.04	368.47	11.37	-19.67
COCC1=CC=CC=C1C=C(C)C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536971	0	47	0.0	-31.51	385.26	10.34	-21.17
CN1N=C(Br)C=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536972	0	33	0.0	-29.77	308.77	6.83	-22.94
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(CC(F)(F)F)C=C1	REAL300018536973	0	39	0.0	-28.23	346.09	10.51	-17.72
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1CCN(C2=CC=CC=C2)C1	REAL300018536974	0	45	0.0	-29.31	358.55	9.03	-20.28
CN1N=C(C(F)(F)F)C=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536975	0	36	0.0	-31.09	328.43	7.32	-23.77
NS(=O)(=O)C1=CC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])S1	REAL300018536976	0	35	0.0	-38.05	333.38	2.85	-35.20
CC1=NN2C(=NC(C(C)C)=C2C[NH2+]C(CC2=CC=CS2)C(=O)[O-])S1	REAL300018536977	0	44	0.0	-28.00	383.05	9.22	-18.78
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1C2CC3CC(C2)CC1C3	REAL300018536978	0	47	0.0	-28.76	341.70	10.55	-18.21
CCOP(=O)(CCC[NH2+]C(CC1=CC=CS1)C(=O)[O-])OCC	REAL300018536979	0	46	0.0	-35.40	389.74	8.53	-26.87
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=CC(C2CCCC2)=C1	REAL300018536980	0	46	0.0	-26.86	368.81	11.87	-14.99
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C2OCCCCOC2=C1	REAL300018536981	0	45	0.0	-32.71	363.64	9.54	-23.17
COC1=CC(OC)=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=C1F	REAL300018536982	0	41	0.0	-28.16	348.87	7.47	-20.69
COC(C[NH2+]C(CC1=CC=CS1)C(=O)[O-])C1CCCCC1	REAL300018536983	0	46	0.0	-27.56	355.08	9.09	-18.47
CC(C)OC(C[NH2+]C(CC1=CC=CS1)C(=O)[O-])C1=CC=CC=C1	REAL300018536984	0	46	0.0	-32.25	379.19	10.39	-21.86
CCCCCCCCCC(C)CC[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018536985	0	59	0.0	-30.21	456.12	13.88	-16.33
COC(C[NH2+]C(CC1=CC=CS1)C(=O)[O-])CC1=CC=CC=C1	REAL300018536986	0	43	0.0	-29.68	355.54	9.58	-20.10
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=CC([N+](=O)[O-])=C1	REAL300018536987	0	35	0.0	-31.70	312.80	9.34	-22.36
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C([N+](=O)[O-])C=C1	REAL300018536988	0	35	0.0	-33.20	314.66	9.44	-23.76
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=CC2=CC=CC=C21	REAL300018536989	0	39	0.0	-25.88	322.02	10.75	-15.13
CN(C)C1=CC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=C1	REAL300018536990	0	41	0.0	-26.63	337.94	9.18	-17.45
CCN(CC)C1=CC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C=C1	REAL300018536991	0	47	0.0	-26.04	381.56	11.08	-14.96
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(Br)C=C1	REAL300018536992	0	33	0.0	-26.59	306.40	9.35	-17.24
COC1=CC(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])=CC(OC)=C1OC	REAL300018536993	0	45	0.0	-30.28	377.02	7.85	-22.43
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(Cl)C=C1Cl	REAL300018536994	0	33	0.0	-27.37	314.97	9.70	-17.67
O=C([O-])C(CC1=CC=CS1)[NH2+]CC1=CC=C(N2CCOCC2)C=C1	REAL300018536995	0	46	0.0	-27.17	369.13	7.56	-19.61
CC1=CC=C(C[NH2+]C(CC2=CC=CS2)C(=O)[O-])C(C)=C1Br	REAL300018536996	0	39	0.0	-25.60	332.53	10.31	-15.29
O=C([O-])C(CC1=CC=CS1)[NH2+]CC=CC1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300018536997	0	51	0.0	-32.36	426.84	13.24	-19.12
CC(C[NH2+]C(CC1=CC=CS1)C(=O)[O-])C1=CC(F)=CC(F)=C1	REAL300018536998	0	39	0.0	-34.40	334.25	10.13	-24.27
CC1=CC=NC(CNC(CC2=CC=CS2)C(=O)[O-])=C1Br	REAL300018536999	0	34	-1.0	-45.35	319.03	6.86	-38.49
CN1N=C2CCCCC2=C1C[NH2+]C(CC1=CC=CS1)C(=O)[O-]	REAL300018537000	0	43	0.0	-28.53	349.61	8.70	-19.83
CC1(C)CC([NH2+][C@H]2CCC3(CC3)C[C@H]2C(=O)[O-])CC(C)(C)C1	REAL300018538970	0	55	0.0	-33.52	366.34	10.83	-22.69
O=C([O-])[C@@H]1CC2(CC2)CC[C@@H]1[NH2+]C1CCC2=CC(Br)=CC=C2C1	REAL300018538971	0	47	0.0	-38.50	360.32	11.94	-26.56
CC(CCC1=CNC2=CC=CC=C12)[NH2+][C@H]1CCC2(CC2)C[C@H]1C(=O)[O-]	REAL300018538972	0	53	0.0	-42.06	391.82	11.91	-30.15
COC1=CC=C(C[NH2+][C@H]2CCC3(CC3)C[C@H]2C(=O)[O-])C(Cl)=C1OC	REAL300018538973	0	48	0.0	-36.11	371.84	9.45	-26.66
O=C([O-])[C@@H]1CC2(CC2)CC[C@@H]1[NH2+]CC1=CC=C(C2=CC=CS2)C=C1	REAL300018538974	0	47	0.0	-40.27	369.71	12.33	-27.94
O=C([O-])[C@@H]1CC2(CC2)CC[C@@H]1[NH2+]CC1=CC2=CC=CC=C2S1	REAL300018538975	0	43	0.0	-42.43	340.61	11.29	-31.14
CC(C)OC1=CC=C(C[NH2+][C@H]2CCC3(CC3)C[C@H]2C(=O)[O-])C=C1	REAL300018538976	0	50	0.0	-40.84	371.67	10.58	-30.26
CCCCCCCOC1=CC=C(C[NH2+][C@H]2CCC3(CC3)C[C@H]2C(=O)[O-])C=C1	REAL300018538977	0	62	0.0	-39.73	461.19	13.86	-25.87
CC(C[NH2+][C@H]1CCC2(CC2)C[C@H]1C(=O)[O-])CC1=CC=C(C(C)(C)C)C=C1	REAL300018538978	0	61	0.0	-39.32	435.02	14.16	-25.16
O=C([O-])[C@@H]1CC2(CC2)CC[C@@H]1[NH2+]CC1=CSC([N+](=O)[O-])=C1	REAL300018538979	0	39	0.0	-46.59	322.09	9.60	-36.99
CC(C)CC1=CC=C(C[NH2+][C@H]2CCC3(CC3)C[C@H]2C(=O)[O-])C=C1	REAL300018538980	0	52	0.0	-37.78	383.49	12.40	-25.38
CC1=CC=C(C2=CC=CC(C[NH2+][C@H]3CCC4(CC4)C[C@H]3C(=O)[O-])=C2)C=C1	REAL300018538981	0	53	0.0	-40.08	397.96	13.80	-26.28
COC1=CC=C(Br)C(C[NH2+][C@H]2CCC3(CC3)C[C@H]2C(=O)[O-])=C1	REAL300018538982	0	44	0.0	-37.89	347.25	9.61	-28.28
COC1=CC=C(C[NH2+][C@H]2CCC3(CC3)C[C@H]2C(=O)[O-])C=C1[N+](=O)[O-]	REAL300018538983	0	46	0.0	-48.02	357.56	10.54	-37.48
O=C([O-])[C@@H]1CC2(CC2)CC[C@@H]1[NH2+]CC1=CC(Cl)=CC(Cl)=C1	REAL300018538984	0	40	0.0	-41.96	336.67	10.78	-31.18
CC1=CC=CC=C1C1=CC=CC(C[NH2+][C@H]2CCC3(CC3)C[C@H]2C(=O)[O-])=C1	REAL300018538985	0	53	0.0	-38.39	398.39	13.79	-24.60
O=C([O-])[C@@H]1CC2(CC2)CC[C@@H]1[NH2+]CC1=CC=CC(OC(F)F)=C1	REAL300018538986	0	44	0.0	-43.42	341.30	9.38	-34.04
CCOC1=CC=C(C[NH2+][C@H]2CCC3(CC3)C[C@H]2C(=O)[O-])C=C1OCC	REAL300018538987	0	54	0.0	-44.08	404.49	10.84	-33.24
O=C([O-])[C@@H]1CC2(CC2)CC[C@@H]1[NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300018538988	0	43	0.0	-47.77	353.93	11.21	-36.56
O=C([O-])[C@@H]1CC2(CC2)CC[C@@H]1[NH2+]CC1=CC=C(F)C=C1Br	REAL300018538989	0	40	0.0	-42.87	323.94	10.46	-32.41
O=C([O-])[C@@H]1CC2(CC2)CC[C@@H]1[NH2+]CC1=CC=C2OC(F)(F)OC2=C1	REAL300018538990	0	43	0.0	-49.11	341.64	8.90	-40.21
O=C([O-])[C@@H]1CC2(CC2)CC[C@@H]1[NH2+]CC1=CC=NC2=CC=CC=C12	REAL300018538991	0	45	0.0	-40.83	332.67	10.01	-30.82
O=C([O-])[C@@H]1CC2(CC2)CC[C@@H]1[NH2+]CC1=CC=CC(OC(F)(F)F)=C1	REAL300018538992	0	44	0.0	-39.97	348.34	9.51	-30.46
CS(=O)(=O)C1=CC=C(C[NH2+][C@H]2CCC3(CC3)C[C@H]2C(=O)[O-])C=C1	REAL300018538993	0	46	0.0	-50.21	363.03	7.25	-42.96
COC1=CC=CC=C1C1=CC=C(C[NH2+][C@H]2CCC3(CC3)C[C@H]2C(=O)[O-])C=C1	REAL300018538994	0	54	0.0	-41.49	410.55	12.78	-28.71
CC(CCOCC1=CC=CC=C1)[NH2+][C@H]1CCC2(CC2)C[C@H]1C(=O)[O-]	REAL300018538995	0	53	0.0	-38.18	391.09	11.05	-27.13
O=C([O-])[C@@H]1CC2(CC2)CC[C@@H]1[NH2+]C1CC(C2=CC=C(Cl)C=C2)C1	REAL300018538996	0	47	0.0	-39.37	355.44	11.70	-27.67
O=C([O-])[C@@H]1CC2(CC2)CC[C@@H]1[NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1	REAL300018538997	0	50	0.0	-41.17	393.28	13.65	-27.52
O=C([O-])[C@@H]1CC2(CC2)CC[C@@H]1[NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1	REAL300018538998	0	50	0.0	-41.52	392.98	13.72	-27.80
O=C([O-])[C@@H]1CC2(CC2)CC[C@@H]1[NH2+]CC1=CC=C(C2=CC=CC(C(F)(F)F)=C2)O1	REAL300018538999	0	50	0.0	-46.05	401.33	12.70	-33.35
CN1C2=CC=CC=C2N=C1C[NH2+][C@H]1CCC2(CC2)C[C@H]1C(=O)[O-]	REAL300018539000	0	46	0.0	-38.88	349.29	10.16	-28.72
CC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1F	REAL300018555492	0	49	0.0	-67.29	386.49	9.62	-57.67
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCCCC2(C)C)[C@H]1CC(=O)[O-]	REAL300018555493	0	55	0.0	-56.80	385.51	9.34	-47.46
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC(Cl)=CC=C2[N+](=O)[O-])[C@H]1CC(=O)[O-]	REAL300018555495	0	48	0.0	-64.46	394.21	9.91	-54.55
CC(C)=CCCC(C)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555496	0	55	0.0	-59.61	408.58	10.01	-49.60
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CC(C)(C)CC(C)(C)C2)[C@H]1CC(=O)[O-]	REAL300018555497	0	61	0.0	-59.91	426.93	10.06	-49.85
CC(CCC1=CNC2=CC=CC=C12)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555498	0	59	0.0	-64.66	448.49	11.09	-53.57
COC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C(Cl)=C1OC	REAL300018555499	0	54	0.0	-65.72	434.37	8.69	-57.03
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(C3=CC=CS3)C=C2)[C@H]1CC(=O)[O-]	REAL300018555500	0	53	0.0	-67.19	427.19	11.54	-55.65
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC3=CC=CC=C3S2)[C@H]1CC(=O)[O-]	REAL300018555501	0	49	0.0	-65.91	397.35	10.45	-55.46
CC(C)OC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1	REAL300018555502	0	56	0.0	-66.20	429.04	9.76	-56.44
CC(C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-])CC1=CC=C(C(C)(C)C)C=C1	REAL300018555503	0	67	0.0	-64.18	492.69	13.27	-50.91
CC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CC=C1F	REAL300018555504	0	49	0.0	-69.10	386.49	9.61	-59.49
CC1CCC(C)C([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C1	REAL300018555505	0	55	0.0	-57.85	386.96	9.20	-48.65
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=C3NC=CC3=CC=C2)[C@H]1CC(=O)[O-]	REAL300018555506	0	50	0.0	-66.36	391.18	8.92	-57.44
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CSC([N+](=O)[O-])=C2)[C@H]1CC(=O)[O-]	REAL300018555507	0	45	0.0	-78.19	379.82	8.71	-69.48
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC=C2N2CCOCC2)[C@H]1CC(=O)[O-]	REAL300018555508	0	59	0.0	-61.34	444.40	8.47	-52.87
CC1CC(C)CC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C1	REAL300018555509	0	55	0.0	-59.67	390.17	9.11	-50.56
CC(C)CC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1	REAL300018555510	0	58	0.0	-63.53	440.68	11.59	-51.94
CC1=CC=C(C2=CC=CC(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])=C2)C=C1	REAL300018555511	0	59	0.0	-67.01	455.12	12.99	-54.02
CC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CC(C)=C1	REAL300018555512	0	52	0.0	-63.72	402.37	10.24	-53.48
COC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300018555513	0	52	0.0	-80.13	415.29	9.65	-70.48
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC(Cl)=CC(Cl)=C2)[C@H]1CC(=O)[O-]	REAL300018555514	0	46	0.0	-69.11	393.30	9.93	-59.18
CC1=CC=CC(C)=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555515	0	52	0.0	-62.16	392.98	9.99	-52.17
CC1=CC=CC=C1C1=CC=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555516	0	59	0.0	-66.25	455.58	12.99	-53.26
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC(OC(F)F)=C2)[C@H]1CC(=O)[O-]	REAL300018555517	0	50	0.0	-69.11	399.13	8.49	-60.62
CCOC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1OCC	REAL300018555518	0	60	0.0	-70.24	462.23	9.95	-60.29
CC(C)C1CCC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])CC1	REAL300018555519	0	58	0.0	-59.40	407.94	10.23	-49.17
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)[C@H]1CC(=O)[O-]	REAL300018555520	0	49	0.0	-74.50	411.67	10.32	-64.18
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(F)C=C2Br)[C@H]1CC(=O)[O-]	REAL300018555521	0	46	0.0	-64.33	382.22	9.52	-54.81
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C3OC(F)(F)OC3=C2)[C@H]1CC(=O)[O-]	REAL300018555522	0	49	0.0	-76.17	399.38	8.01	-68.16
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=NC3=CC=CC=C23)[C@H]1CC(=O)[O-]	REAL300018555523	0	51	0.0	-71.89	396.22	9.16	-62.73
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC(OC(F)(F)F)=C2)[C@H]1CC(=O)[O-]	REAL300018555524	0	50	0.0	-68.80	405.87	8.70	-60.10
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(S(C)(=O)=O)C=C2)[C@H]1CC(=O)[O-]	REAL300018555525	0	52	0.0	-77.30	420.23	6.43	-70.87
COC1=CC=CC=C1C1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1	REAL300018555526	0	60	0.0	-67.31	467.76	11.97	-55.34
CC(CCOCC1=CC=CC=C1)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555527	0	59	0.0	-62.80	447.78	10.17	-52.63
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)[C@H]1CC(=O)[O-]	REAL300018555528	0	53	0.0	-66.05	416.80	11.11	-54.94
CC(C)CCCC(C)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555529	0	57	0.0	-59.65	414.01	9.93	-49.72
COC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C2=CC=CC=C12	REAL300018555530	0	56	0.0	-67.73	429.09	10.40	-57.33
CCC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])S1	REAL300018555531	0	49	0.0	-62.66	393.09	9.59	-53.07
CN1C2=CC=CC=C2N=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555532	0	52	0.0	-71.09	406.24	9.26	-61.83
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C3OCCC3=C2)[C@H]1CC(=O)[O-]	REAL300018555533	0	51	0.0	-68.24	395.68	8.75	-59.49
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CSC(Br)=C2)[C@H]1CC(=O)[O-]	REAL300018555534	0	43	0.0	-67.40	371.43	8.58	-58.82
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC=C2OCC2=CC=NC=C2)[C@H]1CC(=O)[O-]	REAL300018555535	0	59	0.0	-61.84	464.49	10.49	-51.35
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC=C2OCC2=CC=CN=C2)[C@H]1CC(=O)[O-]	REAL300018555536	0	59	0.0	-62.86	464.23	10.47	-52.39
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(N3CCCC3)N=C2)[C@H]1CC(=O)[O-]	REAL300018555537	0	57	0.0	-68.37	433.70	8.82	-59.55
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC(NS(C)(=O)=O)=C2)[C@H]1CC(=O)[O-]	REAL300018555538	0	54	0.0	-77.44	433.46	5.62	-71.82
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=C3C=CNC3=CC=C2)[C@H]1CC(=O)[O-]	REAL300018555539	0	50	0.0	-63.06	391.00	8.94	-54.12
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C3C=CNC3=C2)[C@H]1CC(=O)[O-]	REAL300018555540	0	50	0.0	-67.39	390.93	8.93	-58.46
CC1=NN(C)C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555541	0	49	0.0	-70.63	382.09	7.05	-63.58
CC(CC1=CC=CS1)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555542	0	49	0.0	-60.53	381.78	9.19	-51.34
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC3=C2OC(F)(F)O3)[C@H]1CC(=O)[O-]	REAL300018555543	0	49	0.0	-68.20	399.10	7.99	-60.21
CC1=CC(F)=CC=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555544	0	49	0.0	-67.52	380.98	9.60	-57.92
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C3OC(C)(C)CCC3=C2)[C@H]1CC(=O)[O-]	REAL300018555545	0	60	0.0	-66.50	450.39	10.73	-55.77
CC(CC(C)(C)C1=CC=CC=C1)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555546	0	61	0.0	-61.24	435.42	11.68	-49.56
CN(C)C1=CC=CC=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555547	0	54	0.0	-58.89	411.21	8.94	-49.95
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC(C3=CC=CN=C3)=C2)[C@H]1CC(=O)[O-]	REAL300018555548	0	55	0.0	-68.68	429.10	10.55	-58.13
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)[C@H]1CC(=O)[O-]	REAL300018555549	0	55	0.0	-70.47	428.92	10.56	-59.91
C[NH+]1CCN(C2=CC=C(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])C=C2)CC1	REAL300018555550	0	64	1.0	-99.95	471.95	10.01	-89.94
CN1CCN(C2=CC=C(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])C=C2)CC1	REAL300018555550	1	63	0.0	-65.36	468.99	7.62	-57.74
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555551	0	62	0.0	-64.23	462.83	6.42	-57.81
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(OC3=CN=CC=N3)C=C2)[C@H]1CC(=O)[O-]	REAL300018555552	0	55	0.0	-71.62	441.06	7.43	-64.19
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCN(C3=CN=CC=N3)CC2)[C@H]1CC(=O)[O-]	REAL300018555553	0	56	0.0	-67.28	416.34	6.57	-60.71
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCN(CC3=CC=CC=N3)CC2)[C@H]1CC(=O)[O-]	REAL300018555554	0	60	0.0	-63.46	443.56	7.28	-56.18
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN(C3=CC=C(F)C=C3)N=C2)[C@H]1CC(=O)[O-]	REAL300018555555	0	53	0.0	-72.62	425.12	10.19	-62.43
CC1=NNC(C)=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555556	0	49	0.0	-67.46	380.12	6.43	-61.03
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN(C3=CC=C(Cl)C=C3)N=C2)[C@H]1CC(=O)[O-]	REAL300018555557	0	53	0.0	-72.06	435.44	10.64	-61.42
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN(C(C)(C)C)N=C2)[C@H]1CC(=O)[O-]	REAL300018555558	0	55	0.0	-66.22	422.54	8.73	-57.49
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(OCC(F)(F)F)C=C2)[C@H]1CC(=O)[O-]	REAL300018555559	0	53	0.0	-69.49	430.70	9.60	-59.89
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC(Cl)=CC=C2OC(F)F)[C@H]1CC(=O)[O-]	REAL300018555560	0	50	0.0	-66.47	414.39	9.06	-57.41
COC1=CC=CC(C2=NNC=C2C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555561	0	57	0.0	-72.16	445.34	8.07	-64.09
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN=C(N3CCCC3)N=C2)[C@H]1CC(=O)[O-]	REAL300018555562	0	56	0.0	-72.65	428.85	8.80	-63.85
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(OCC3=CC=NC=C3)C=C2)[C@H]1CC(=O)[O-]	REAL300018555563	0	59	0.0	-70.11	465.68	10.41	-59.70
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC(OCC3=CC=CC=N3)=C2)[C@H]1CC(=O)[O-]	REAL300018555564	0	59	0.0	-68.24	463.91	10.49	-57.75
C[NH+](C)CCOC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1	REAL300018555565	0	62	1.0	-100.53	468.01	10.59	-89.94
CC(C)C1=NN(C)C=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555566	0	55	0.0	-67.71	424.71	8.53	-59.18
COCCOC1=CC=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555567	0	57	0.0	-66.25	444.86	8.40	-57.85
COC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1Cl	REAL300018555568	0	50	0.0	-70.25	405.30	8.76	-61.49
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CSC(C3=CC=CC=N3)=N2)[C@H]1CC(=O)[O-]	REAL300018555569	0	51	0.0	-67.95	420.22	7.84	-60.11
CC(C)(C)O[C@@H]1C[C@H](NCC2=CSC(C3=CC=CC=N3)=N2)[C@H]1CC(=O)[O-]	REAL300018555569	1	50	-1.0	-64.13	416.57	6.53	-57.60
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC3=C(C=C2[N+](=O)[O-])OCCO3)[C@H]1CC(=O)[O-]	REAL300018555570	0	54	0.0	-66.67	421.79	8.54	-58.13
CC(C)N1C2=CC=CC=C2N=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555571	0	58	0.0	-68.33	440.88	10.47	-57.86
COC1=NC=CC=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555572	0	49	0.0	-63.00	385.69	5.68	-57.32
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(Br)C=N2)[C@H]1CC(=O)[O-]	REAL300018555573	0	45	0.0	-66.79	376.26	7.68	-59.11
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN=C(N3CCOCC3)S2)[C@H]1CC(=O)[O-]	REAL300018555574	0	55	0.0	-68.01	433.18	6.22	-61.79
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC3=NC=CC=C23)[C@H]1CC(=O)[O-]	REAL300018555575	0	51	0.0	-71.69	395.60	9.15	-62.54
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC(OCC(F)(F)F)=C2)[C@H]1CC(=O)[O-]	REAL300018555576	0	53	0.0	-68.20	430.80	9.60	-58.60
CC1=NC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])S1	REAL300018555577	0	45	0.0	-65.96	366.23	6.86	-59.10
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC3=C2OCCO3)[C@H]1CC(=O)[O-]	REAL300018555578	0	52	0.0	-63.08	402.84	8.14	-54.94
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC3=C2OCCCO3)[C@H]1CC(=O)[O-]	REAL300018555579	0	55	0.0	-65.02	421.36	8.89	-56.13
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CC(C3=CC=CC(Cl)=C3)C2)[C@H]1CC(=O)[O-]	REAL300018555580	0	53	0.0	-65.35	419.13	11.15	-54.20
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CC(C3=CC=CC=C3Cl)C2)[C@H]1CC(=O)[O-]	REAL300018555581	0	53	0.0	-64.12	413.64	11.01	-53.11
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN=C(C3=CC=CC=C3)N=C2)[C@H]1CC(=O)[O-]	REAL300018555582	0	54	0.0	-73.66	428.93	10.19	-63.47
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN=C(N3CCOCC3)N=C2)[C@H]1CC(=O)[O-]	REAL300018555583	0	57	0.0	-73.77	437.91	7.29	-66.48
CCCN1C2=CC=CC=C2N=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555584	0	58	0.0	-70.02	450.12	10.93	-59.09
CCCOC1=CC=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555585	0	56	0.0	-64.85	432.73	9.93	-54.92
CC(CN1C=NC=N1)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555586	0	48	0.0	-63.27	368.91	9.29	-53.98
C#CCCOC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1	REAL300018555587	0	55	0.0	-67.26	438.41	10.46	-56.80
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC(C3=CC=CC=C3)=CS2)[C@H]1CC(=O)[O-]	REAL300018555588	0	53	0.0	-65.98	425.54	11.48	-54.50
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(F)C(C3=CC=CS3)=C2)[C@H]1CC(=O)[O-]	REAL300018555589	0	53	0.0	-71.30	436.49	11.68	-59.62
CC1=C2C=C(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])C=NC2=NN1	REAL300018555590	0	51	0.0	-80.66	402.95	7.43	-73.23
CC1=NC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=N1	REAL300018555591	0	47	0.0	-71.65	371.24	6.89	-64.76
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC(OC3CCCC3)=C2)[C@H]1CC(=O)[O-]	REAL300018555592	0	60	0.0	-64.50	453.94	11.10	-53.40
CCC1=NC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])S1	REAL300018555593	0	48	0.0	-65.88	387.71	7.61	-58.27
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC=C2N2C=NC=N2)[C@H]1CC(=O)[O-]	REAL300018555594	0	52	0.0	-59.30	398.60	11.87	-47.43
CN1C=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C(C2=CC=CN=C2)=N1	REAL300018555595	0	55	0.0	-68.72	433.61	8.28	-60.44
CN1C=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C(C2=CC=NC=C2)=N1	REAL300018555596	0	55	0.0	-71.31	433.67	8.30	-63.01
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN=C3C=CC=CN23)[C@H]1CC(=O)[O-]	REAL300018555597	0	49	0.0	-71.04	386.66	9.35	-61.69
CN(C)C1=NC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])S1	REAL300018555598	0	50	0.0	-65.30	400.40	7.94	-57.36
CC(C)OC1=CC=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555599	0	56	0.0	-66.76	429.15	9.75	-57.01
CC1=CC=C(C2=NC(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])=CS2)C=C1	REAL300018555600	0	55	0.0	-64.69	446.21	10.38	-54.31
CC(C)C1=NC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CS1	REAL300018555601	0	51	0.0	-62.68	407.73	7.94	-54.74
CC(C)C1=NC(CN[C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CS1	REAL300018555601	1	50	-1.0	-56.23	404.07	6.64	-49.59
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CSC(C3CC3)=N2)[C@H]1CC(=O)[O-]	REAL300018555602	0	49	0.0	-63.28	396.02	8.13	-55.15
CC(C)(C)O[C@@H]1C[C@H](NCC2=CSC(C3CC3)=N2)[C@H]1CC(=O)[O-]	REAL300018555602	1	48	-1.0	-56.69	392.78	6.83	-49.86
CCC1=NC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CS1	REAL300018555603	0	48	0.0	-62.71	388.01	7.38	-55.33
CCC1=NC(CN[C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CS1	REAL300018555603	1	47	-1.0	-56.11	384.35	6.07	-50.04
CC(CCC1=CC=CC(F)=C1)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555604	0	55	0.0	-65.08	422.99	11.10	-53.98
CC1=CC=CC(CCC(C)[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555605	0	58	0.0	-62.60	437.99	11.70	-50.90
CC1=CC=C(CCC(C)[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1	REAL300018555606	0	58	0.0	-62.61	437.63	11.68	-50.93
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCC(F)(F)CC2)[C@H]1CC(=O)[O-]	REAL300018555607	0	49	0.0	-66.27	366.92	8.28	-57.99
CC(C1=CC=CC=C1)N1CCC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C1	REAL300018555608	0	61	0.0	-61.75	450.92	9.29	-52.46
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CC[NH+](CC3CC3)CC2)[C@H]1CC(=O)[O-]	REAL300018555609	0	59	1.0	-119.89	426.35	10.32	-109.57
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCN(CC3CC3)CC2)[C@H]1CC(=O)[O-]	REAL300018555609	1	58	0.0	-60.68	421.61	7.92	-52.76
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CSC(C(C)(C)C)=N2)[C@H]1CC(=O)[O-]	REAL300018555610	0	54	0.0	-62.37	426.47	8.45	-53.92
CC(C)(C)O[C@@H]1C[C@H](NCC2=CSC(C(C)(C)C)=N2)[C@H]1CC(=O)[O-]	REAL300018555610	1	53	-1.0	-56.18	423.00	7.15	-49.03
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CSC(C3=CSC=C3)=N2)[C@H]1CC(=O)[O-]	REAL300018555611	0	49	0.0	-64.62	415.84	8.64	-55.98
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(C3=CC=CC(F)=C3)S2)[C@H]1CC(=O)[O-]	REAL300018555612	0	53	0.0	-67.08	433.76	11.75	-55.33
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCN(C3=CC=C(F)C=C3F)CC2)[C@H]1CC(=O)[O-]	REAL300018555613	0	58	0.0	-64.48	433.68	9.13	-55.35
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC3=NC=CN=C3C=C2)[C@H]1CC(=O)[O-]	REAL300018555614	0	50	0.0	-73.33	395.81	7.32	-66.01
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC=C2OC2CCCC2)[C@H]1CC(=O)[O-]	REAL300018555615	0	60	0.0	-59.08	452.23	11.17	-47.91
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN3C=C(Cl)C=CC3=N2)[C@H]1CC(=O)[O-]	REAL300018555616	0	49	0.0	-66.72	403.66	9.92	-56.80
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN=C(C(C)(C)C)S2)[C@H]1CC(=O)[O-]	REAL300018555617	0	54	0.0	-65.36	426.34	8.68	-56.68
CC(C)C[NH+]1CCC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])CC1	REAL300018555618	0	61	1.0	-120.81	430.86	10.08	-110.73
CC(C)CN1CCC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])CC1	REAL300018555618	1	60	0.0	-60.35	431.03	8.13	-52.22
CC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C(C)S1	REAL300018555619	0	49	0.0	-63.11	388.94	9.43	-53.68
CC1=CC=C(C2=CC=C(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])S2)C=C1	REAL300018555620	0	56	0.0	-65.68	448.75	12.36	-53.32
COC1=C(Cl)C=C(Cl)C=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555621	0	50	0.0	-66.53	421.78	9.34	-57.19
C#CCOC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1	REAL300018555622	0	52	0.0	-68.80	416.91	9.69	-59.11
CCOC1=C(OC)C=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1OC	REAL300018555623	0	61	0.0	-74.04	473.54	8.97	-65.07
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCN(CC3=CC=NC=C3)CC2)[C@H]1CC(=O)[O-]	REAL300018555624	0	60	0.0	-64.53	443.69	7.56	-56.97
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CC[NH+](C(C)(C)C)CC2)[C@H]1CC(=O)[O-]	REAL300018555625	0	61	1.0	-117.00	421.56	9.41	-107.59
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCN(C(C)(C)C)CC2)[C@H]1CC(=O)[O-]	REAL300018555625	1	60	0.0	-60.21	419.75	7.27	-52.94
COCCCOC1=CC=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555626	0	60	0.0	-66.50	466.41	9.00	-57.50
COC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CC=C1SC	REAL300018555627	0	54	0.0	-70.25	428.69	9.26	-60.99
CCC(C)OC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CC=C1OC	REAL300018555628	0	63	0.0	-69.89	479.06	10.44	-59.45
C=C(C)COC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CC=C1OC	REAL300018555629	0	61	0.0	-70.87	472.66	10.38	-60.49
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCN(CCN3CCOCC3)CC2)[C@H]1CC(=O)[O-]	REAL300018555630	0	67	0.0	-63.09	476.63	4.68	-58.41
CCOCC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CC=C1OC	REAL300018555631	0	60	0.0	-64.82	463.36	9.12	-55.70
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC(C3=CC=CC=C3)=NN2)[C@H]1CC(=O)[O-]	REAL300018555632	0	53	0.0	-72.93	419.17	8.83	-64.10
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555633	0	55	0.0	-69.64	437.92	9.87	-59.77
CCN1C=CN=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555634	0	49	0.0	-66.52	381.56	8.18	-58.34
CCCC(CC1=CC=CC=C1)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555635	0	58	0.0	-59.51	417.91	11.06	-48.45
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN(C3=CC=CC=C3)N=N2)[C@H]1CC(=O)[O-]	REAL300018555636	0	52	0.0	-72.35	412.59	8.73	-63.62
CC(C)(C)O[C@@H]1C[C@H](NCC2=CN(C3=CC=CC=C3)N=N2)[C@H]1CC(=O)[O-]	REAL300018555636	1	51	-1.0	-59.76	409.53	7.43	-52.33
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=NC(C3=CC=CC=C3)=CS2)[C@H]1CC(=O)[O-]	REAL300018555637	0	52	0.0	-65.11	423.11	9.68	-55.43
CCN1N=C(C)C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1C	REAL300018555638	0	55	0.0	-67.52	422.22	8.52	-59.00
C=CCOC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1Cl	REAL300018555639	0	54	0.0	-70.40	440.06	10.27	-60.13
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN=C(C3=CC=CC=C3)S2)[C@H]1CC(=O)[O-]	REAL300018555640	0	52	0.0	-67.57	424.53	9.93	-57.64
COCCC(CC1=CC=CC(F)=C1)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555641	0	59	0.0	-62.75	449.29	9.73	-53.02
CC(C)CCC1CCCC1[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555642	0	61	0.0	-59.53	439.79	10.97	-48.56
CCCCC1CCCC1[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555643	0	58	0.0	-59.35	422.22	10.46	-48.89
COC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C2OC(C)CC2=C1	REAL300018555644	0	58	0.0	-61.88	446.06	8.77	-53.11
CN1N=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C2=CC=CC=C21	REAL300018555645	0	52	0.0	-65.94	409.64	8.83	-57.11
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=C3C=CC=CC3=NN2)[C@H]1CC(=O)[O-]	REAL300018555646	0	49	0.0	-75.36	386.85	7.52	-67.84
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=NNC3=CC=CC=C32)[C@H]1CC(=O)[O-]	REAL300018555646	1	49	0.0	-65.77	386.86	7.54	-58.23
CN(C)C1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1F	REAL300018555647	0	54	0.0	-69.62	420.68	8.46	-61.16
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=NC=CN2CC(F)(F)F)[C@H]1CC(=O)[O-]	REAL300018555648	0	49	0.0	-67.62	397.02	8.41	-59.21
CC(C)(C)O[C@@H]1C[C@H](NCC2=NC=CN2CC(F)(F)F)[C@H]1CC(=O)[O-]	REAL300018555648	1	48	-1.0	-55.09	394.05	7.11	-47.98
CC1CCCCC1[NH+]1CCC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])CC1	REAL300018555649	0	68	1.0	-120.08	467.21	11.57	-108.51
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555650	0	61	0.0	-62.85	465.13	12.49	-50.36
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C3OC(C)(C)CC3=C2)[C@H]1CC(=O)[O-]	REAL300018555651	0	57	0.0	-68.45	437.25	10.15	-58.30
CC1=NSC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555652	0	45	0.0	-69.48	366.06	7.31	-62.17
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=COC(C3=CC=CC=C3)=N2)[C@H]1CC(=O)[O-]	REAL300018555653	0	52	0.0	-67.77	416.22	7.34	-60.43
CC(C)(C)O[C@@H]1C[C@H](NCC2=COC(C3=CC=CC=C3)=N2)[C@H]1CC(=O)[O-]	REAL300018555653	1	51	-1.0	-60.02	412.76	6.04	-53.98
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CSC(C3=CC=CS3)=N2)[C@H]1CC(=O)[O-]	REAL300018555654	0	49	0.0	-65.35	415.97	8.73	-56.62
CC(CC1=CSC=C1)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555655	0	49	0.0	-60.96	381.40	9.00	-51.96
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2CCCCCCC2)[C@H]1CC(=O)[O-]	REAL300018555656	0	58	0.0	-62.92	402.45	10.10	-52.82
CC1=CSC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=N1	REAL300018555657	0	45	0.0	-62.76	366.54	6.65	-56.11
CC1=CC=CC(C2=NNC=C2C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555658	0	56	0.0	-68.87	437.62	9.44	-59.43
COC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018555659	0	53	0.0	-70.14	428.06	9.22	-60.92
CC1=NC=CC=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555660	0	48	0.0	-67.24	369.40	7.71	-59.53
CC(CSC(C)(C)C)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555661	0	55	0.0	-59.04	412.17	9.51	-49.53
CN(C)C1=NC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])N1C	REAL300018555662	0	54	0.0	-69.28	418.17	7.98	-61.30
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=NC(C3=CC=CC=C3)=CN2)[C@H]1CC(=O)[O-]	REAL300018555663	0	53	0.0	-71.10	418.88	9.22	-61.88
CC(C)OCC(C)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555664	0	52	0.0	-59.41	390.67	7.37	-52.04
CC(C)COC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1	REAL300018555665	0	59	0.0	-65.91	452.73	10.63	-55.28
COCCOC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1	REAL300018555666	0	57	0.0	-68.26	444.75	8.41	-59.85
COCC(CC(C)C)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555667	0	55	0.0	-58.08	404.98	7.72	-50.36
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2CCCC(C)(C)C2)[C@H]1CC(=O)[O-]	REAL300018555668	0	58	0.0	-62.58	414.76	10.12	-52.46
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(OC(F)F)C(Cl)=C2)[C@H]1CC(=O)[O-]	REAL300018555669	0	50	0.0	-71.29	415.06	9.03	-62.26
CC1=CC(N(C)C)=CC=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555670	0	57	0.0	-62.59	425.66	9.90	-52.69
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C3CCCC3=C2)[C@H]1CC(=O)[O-]	REAL300018555671	0	53	0.0	-64.22	405.02	10.81	-53.41
CC1=CC=CC=C1CC(C)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555672	0	55	0.0	-59.36	411.41	10.73	-48.63
CC1=CC=CC(CC(C)[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555673	0	55	0.0	-60.66	413.00	10.76	-49.90
COC1=CC2=C(C=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-])OCO2	REAL300018555674	0	53	0.0	-65.66	414.07	6.93	-58.73
COC1=CC(Cl)=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1OC	REAL300018555675	0	54	0.0	-66.08	430.30	8.59	-57.49
COC1=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])SC=C1	REAL300018555676	0	47	0.0	-58.32	379.61	7.31	-51.01
CC(C)COC1=CC=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555677	0	59	0.0	-64.63	452.84	10.63	-54.00
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(F)C3=CC=CC=C23)[C@H]1CC(=O)[O-]	REAL300018555678	0	52	0.0	-70.58	406.29	11.08	-59.50
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CCC2CCOCC2)[C@H]1CC(=O)[O-]	REAL300018555679	0	53	0.0	-65.52	393.20	7.47	-58.05
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2CCSCC2)[C@H]1CC(=O)[O-]	REAL300018555680	0	50	0.0	-67.11	380.19	8.96	-58.15
CC(C)COC1=CC=CC=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555681	0	59	0.0	-59.30	451.13	10.69	-48.61
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2CCCCCC2)[C@H]1CC(=O)[O-]	REAL300018555682	0	55	0.0	-62.38	391.96	9.69	-52.69
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC3=C2OC(C)(C)C3)[C@H]1CC(=O)[O-]	REAL300018555683	0	57	0.0	-59.80	437.04	10.13	-49.67
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=C(Cl)C=NC=C2Cl)[C@H]1CC(=O)[O-]	REAL300018555684	0	45	0.0	-59.76	383.28	7.97	-51.79
CC(C)(C)O[C@@H]1C[C@H](NCC2=C(Cl)C=NC=C2Cl)[C@H]1CC(=O)[O-]	REAL300018555684	1	44	-1.0	-51.43	379.76	6.65	-44.78
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=NC3=C(CCCC3)S2)[C@H]1CC(=O)[O-]	REAL300018555685	0	52	0.0	-62.33	408.34	8.67	-53.66
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=NC=C2Br)[C@H]1CC(=O)[O-]	REAL300018555686	0	45	0.0	-64.47	371.50	7.68	-56.79
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=NC=C2Cl)[C@H]1CC(=O)[O-]	REAL300018555687	0	45	0.0	-65.06	367.89	7.60	-57.46
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC(C)(C)N2CCOCC2)[C@H]1CC(=O)[O-]	REAL300018555688	0	58	0.0	-62.47	413.09	5.92	-56.55
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC(F)=CC(Br)=C2)[C@H]1CC(=O)[O-]	REAL300018555689	0	46	0.0	-70.01	387.59	9.59	-60.42
CCC([NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-])C1CCCC1	REAL300018555690	0	55	0.0	-57.69	385.86	9.35	-48.34
CC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=NN1C	REAL300018555691	0	49	0.0	-63.46	382.32	7.08	-56.38
CC(CC1=CC=C(F)C=C1Cl)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555692	0	52	0.0	-63.60	411.32	10.49	-53.11
CN1C=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300018555693	0	56	0.0	-68.03	438.96	10.07	-57.96
CCC1=NC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=N1	REAL300018555694	0	50	0.0	-71.61	392.72	7.50	-64.11
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC(N3C=CC=N3)=C2)[C@H]1CC(=O)[O-]	REAL300018555695	0	53	0.0	-69.03	418.19	10.11	-58.92
CCN1C=NC=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555696	0	49	0.0	-68.64	381.72	8.97	-59.67
CC1=NC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])N1C	REAL300018555697	0	49	0.0	-68.86	380.06	7.86	-61.00
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC3=CC=NC=C3C=C2)[C@H]1CC(=O)[O-]	REAL300018555698	0	51	0.0	-71.56	400.77	9.38	-62.18
CC1=C(Br)SC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555699	0	46	0.0	-66.62	391.46	9.35	-57.27
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC3=NNC=C32)[C@H]1CC(=O)[O-]	REAL300018555700	0	49	0.0	-74.67	385.62	7.60	-67.07
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC3=CNN=C32)[C@H]1CC(=O)[O-]	REAL300018555701	0	49	0.0	-61.78	385.81	7.59	-54.19
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN=C3CCCN23)[C@H]1CC(=O)[O-]	REAL300018555702	0	50	0.0	-67.94	385.85	8.51	-59.43
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCN(S(C)(=O)=O)CC2)[C@H]1CC(=O)[O-]	REAL300018555703	0	54	0.0	-74.49	410.35	4.58	-69.91
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(F)C=N2)[C@H]1CC(=O)[O-]	REAL300018555704	0	45	0.0	-67.53	361.34	7.16	-60.37
CC1=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])SC=N1	REAL300018555705	0	45	0.0	-65.68	363.81	6.67	-59.01
COC1=CC(F)=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555706	0	50	0.0	-68.76	395.42	8.27	-60.49
CC(CC1=CN=CC=N1)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555707	0	50	0.0	-58.83	382.12	7.27	-51.56
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN=C(C(C)(C)C)N=C2)[C@H]1CC(=O)[O-]	REAL300018555708	0	56	0.0	-71.13	431.39	8.86	-62.27
COC1=CC=CC=C1N1CCC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])CC1	REAL300018555709	0	62	0.0	-63.77	457.55	8.68	-55.09
CC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C(Cl)=C1	REAL300018555710	0	49	0.0	-60.04	393.89	10.02	-50.02
COC1=CC=C(OC(F)F)C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555711	0	54	0.0	-65.51	427.13	7.82	-57.69
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=C(Cl)C=CC=C2OC(F)F)[C@H]1CC(=O)[O-]	REAL300018555712	0	50	0.0	-60.48	411.54	8.95	-51.53
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C([N+](=O)[O-])C(Cl)=C2)[C@H]1CC(=O)[O-]	REAL300018555713	0	48	0.0	-82.56	400.44	9.95	-72.61
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CCC2=CC=CC(Cl)=C2)[C@H]1CC(=O)[O-]	REAL300018555714	0	49	0.0	-66.43	398.07	10.21	-56.22
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCCC2C2=CC=CC=C2)[C@H]1CC(=O)[O-]	REAL300018555715	0	56	0.0	-58.09	412.26	11.55	-46.54
CC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CC=C1OC1=CC=CN=C1	REAL300018555716	0	59	0.0	-68.85	465.07	10.78	-58.07
CC1=CC=C(C2=NC=C(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])S2)C=C1	REAL300018555717	0	55	0.0	-67.43	445.92	10.60	-56.83
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC(Cl)=CC3=CC=CN=C32)[C@H]1CC(=O)[O-]	REAL300018555718	0	51	0.0	-61.32	416.06	9.94	-51.38
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=C(Cl)C=CC3=CC=CN=C32)[C@H]1CC(=O)[O-]	REAL300018555719	0	51	0.0	-55.92	413.70	9.83	-46.09
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(F)C3=CC=CN=C23)[C@H]1CC(=O)[O-]	REAL300018555720	0	51	0.0	-63.67	405.21	9.47	-54.20
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC(F)=CC3=CC=CN=C32)[C@H]1CC(=O)[O-]	REAL300018555721	0	51	0.0	-62.23	405.75	9.51	-52.72
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(Cl)C3=CC=CN=C23)[C@H]1CC(=O)[O-]	REAL300018555722	0	51	0.0	-62.99	414.06	9.85	-53.14
CS(=O)C1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1	REAL300018555723	0	51	0.0	-78.05	411.97	7.50	-70.55
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C([N+](=O)[O-])C=C2Cl)[C@H]1CC(=O)[O-]	REAL300018555724	0	48	0.0	-73.99	400.45	10.02	-63.97
CC(C)CCN1C=CC=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555725	0	59	0.0	-62.76	446.75	11.29	-51.47
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(C3=C(F)C=CC=C3F)O2)[C@H]1CC(=O)[O-]	REAL300018555726	0	53	0.0	-68.07	434.70	10.97	-57.10
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])O1	REAL300018555727	0	56	0.0	-68.03	447.09	11.55	-56.48
CCC1=CC=C(C2=CC=C(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])O2)C=C1	REAL300018555728	0	59	0.0	-66.82	462.69	12.24	-54.58
COC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C(OC(F)F)=C1	REAL300018555729	0	54	0.0	-68.12	427.13	7.83	-60.29
CCC1CC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])CCO1	REAL300018555730	0	53	0.0	-62.23	391.73	7.50	-54.73
CC(C)C1CC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])CCO1	REAL300018555731	0	56	0.0	-62.32	407.03	8.08	-54.24
CCN1C=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300018555732	0	59	0.0	-67.83	460.34	10.92	-56.91
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C3CCCCC3=C2)[C@H]1CC(=O)[O-]	REAL300018555733	0	56	0.0	-63.80	422.19	11.39	-52.41
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCC(C3CCCCC3)CC2)[C@H]1CC(=O)[O-]	REAL300018555734	0	65	0.0	-59.65	442.28	11.80	-47.85
CC(C)CC(C)CC(C)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555735	0	60	0.0	-59.44	427.75	10.31	-49.13
CC1=CC=C(C(C)C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1	REAL300018555736	0	55	0.0	-63.11	417.18	10.88	-52.23
COC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1C(C)(C)C	REAL300018555737	0	62	0.0	-65.61	460.44	10.89	-54.72
COCC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])O1	REAL300018555738	0	50	0.0	-66.31	396.29	6.93	-59.38
CC(C)(C)OC1=CC=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555739	0	59	0.0	-64.41	440.28	10.04	-54.37
CC(C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-])C1CCCCC1	REAL300018555740	0	58	0.0	-61.91	415.42	10.35	-51.56
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(S(N)(=O)=O)C=C2)[C@H]1CC(=O)[O-]	REAL300018555741	0	51	0.0	-77.73	413.76	3.86	-73.87
CCC(CC)(CC)C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555742	0	57	0.0	-59.33	398.30	9.41	-49.92
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCC3=CC=CC(Cl)=C3C2)[C@H]1CC(=O)[O-]	REAL300018555743	0	53	0.0	-63.11	410.93	10.86	-52.25
CCOC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C(C)=C1	REAL300018555744	0	56	0.0	-65.31	425.91	9.76	-55.55
COC1=CC(C)=CC=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555745	0	53	0.0	-59.82	409.08	8.93	-50.89
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2CCC3=CC=CC=C3C2)[C@H]1CC(=O)[O-]	REAL300018555746	0	56	0.0	-66.91	419.26	11.34	-55.57
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC(Cl)=CC(Cl)=C2N)[C@H]1CC(=O)[O-]	REAL300018555747	0	48	0.0	-68.18	401.14	8.01	-60.17
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCC(C3=CC=C(F)C=C3)C2)[C@H]1CC(=O)[O-]	REAL300018555748	0	56	0.0	-66.77	422.40	11.18	-55.59
CC1=NC(C)=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])O1	REAL300018555749	0	48	0.0	-68.07	377.60	5.06	-63.01
COCC1=CSC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555750	0	50	0.0	-64.26	405.35	7.75	-56.51
CCCC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])S1	REAL300018555751	0	52	0.0	-62.62	414.59	10.37	-52.25
CC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])N=C1	REAL300018555752	0	48	0.0	-63.29	376.38	7.73	-55.56
CC(C)N1C=CN=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555753	0	52	0.0	-66.02	400.36	8.72	-57.30
CC1=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=CC=C1[N+](=O)[O-]	REAL300018555754	0	51	0.0	-75.92	397.41	10.03	-65.89
CC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CC=C1Br	REAL300018555755	0	49	0.0	-67.91	399.27	10.10	-57.81
COC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CC=C1Cl	REAL300018555756	0	50	0.0	-71.01	405.30	8.76	-62.25
CC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CS1	REAL300018555757	0	46	0.0	-63.74	371.63	8.66	-55.08
COC1=CC=CC(C)=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555758	0	53	0.0	-59.00	404.74	8.78	-50.22
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=C3OC=CC3=CC=C2)[C@H]1CC(=O)[O-]	REAL300018555759	0	49	0.0	-63.71	386.87	9.23	-54.48
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=NN(C3=CC=CC=C3)C=C2)[C@H]1CC(=O)[O-]	REAL300018555760	0	53	0.0	-66.44	418.85	10.03	-56.41
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN=C(C(F)(F)F)S2)[C@H]1CC(=O)[O-]	REAL300018555761	0	45	0.0	-73.35	385.60	7.31	-66.04
CC1CSCC1[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555762	0	47	0.0	-62.73	351.17	8.28	-54.45
CCC1=NN(C)C=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555763	0	52	0.0	-68.06	403.38	8.02	-60.04
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=NN3CCCCC3=C2)[C@H]1CC(=O)[O-]	REAL300018555764	0	53	0.0	-63.19	404.56	8.24	-54.95
CCC1=CC=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555765	0	52	0.0	-63.60	402.67	10.34	-53.26
COC1=NC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])S1	REAL300018555766	0	46	0.0	-68.15	377.04	4.52	-63.63
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CC3=CC=C(Cl)C=C3C2)[C@H]1CC(=O)[O-]	REAL300018555767	0	50	0.0	-67.68	395.31	10.35	-57.33
CC1=NC=CN=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555768	0	47	0.0	-65.91	366.11	5.75	-60.16
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCC3(CC3)CC2)[C@H]1CC(=O)[O-]	REAL300018555769	0	53	0.0	-60.39	387.18	9.43	-50.96
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC3=C(C=N2)OCCO3)[C@H]1CC(=O)[O-]	REAL300018555770	0	51	0.0	-66.42	399.40	6.26	-60.16
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN=C3C=CC(Cl)=CN23)[C@H]1CC(=O)[O-]	REAL300018555771	0	49	0.0	-70.25	403.38	9.86	-60.39
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2C[C@@H]3CC[C@@H](C3)C2)[C@H]1CC(=O)[O-]	REAL300018555772	0	53	0.0	-59.55	373.31	8.94	-50.61
CC1=CC=CN2C(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])=CN=C12	REAL300018555773	0	52	0.0	-70.79	408.10	9.95	-60.84
CCN1N=CN=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555774	0	48	0.0	-71.84	377.78	8.04	-63.80
CCN1N=CN=C1CN[C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555774	1	47	-1.0	-53.66	373.51	6.73	-46.93
CN1C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CN=C1Cl	REAL300018555775	0	46	0.0	-72.17	375.87	7.77	-64.40
CN1C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CN=C1Br	REAL300018555776	0	46	0.0	-72.08	380.16	7.79	-64.29
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN(C3=CC=C(F)C=C3)N=N2)[C@H]1CC(=O)[O-]	REAL300018555777	0	52	0.0	-74.06	418.88	8.80	-65.26
CC(C)(C)O[C@@H]1C[C@H](NCC2=CN(C3=CC=C(F)C=C3)N=N2)[C@H]1CC(=O)[O-]	REAL300018555777	1	51	-1.0	-58.35	415.94	7.50	-50.85
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC(C(F)(F)F)=NN2)[C@H]1CC(=O)[O-]	REAL300018555778	0	46	0.0	-76.04	381.04	6.26	-69.78
CC1=CN=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])N1C	REAL300018555779	0	49	0.0	-65.92	379.93	7.76	-58.16
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC3=C(F)C=CC=C3N2)[C@H]1CC(=O)[O-]	REAL300018555780	0	50	0.0	-71.92	397.89	8.92	-63.00
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC3=CC=C(F)C=C3N2)[C@H]1CC(=O)[O-]	REAL300018555781	0	50	0.0	-72.17	397.79	8.91	-63.26
CCOC1=CC=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=N1	REAL300018555782	0	52	0.0	-66.33	408.58	6.50	-59.83
CC1=C(Cl)C=CC=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555783	0	49	0.0	-65.59	388.65	9.96	-55.63
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC3=CC=NC=C3S2)[C@H]1CC(=O)[O-]	REAL300018555784	0	48	0.0	-70.41	392.09	8.66	-61.75
CC1=CC=CC2=NC=C(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])N21	REAL300018555785	0	52	0.0	-68.92	397.13	9.73	-59.19
CC(CCC1=NNC2=CC=CC=C21)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555786	0	58	0.0	-66.35	443.84	9.64	-56.71
CCC([NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-])C1CC1(C)C	REAL300018555787	0	55	0.0	-57.72	390.39	9.37	-48.35
C=CCCCCCC(C)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555788	0	58	0.0	-59.56	433.84	10.89	-48.67
C=CCCCCC(C)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555789	0	55	0.0	-60.31	409.25	9.98	-50.33
CC1=CC(Cl)=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555790	0	49	0.0	-67.06	397.64	10.07	-56.99
COCC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1	REAL300018555791	0	53	0.0	-66.17	414.59	8.64	-57.53
COCC(CC(C)(C)C)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555792	0	58	0.0	-55.97	417.13	8.31	-47.66
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC3=CC=CC(F)=C3N=C2)[C@H]1CC(=O)[O-]	REAL300018555793	0	51	0.0	-77.98	406.98	9.35	-68.63
CC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CC2=CC=CN=C12	REAL300018555794	0	54	0.0	-71.90	421.12	10.09	-61.81
CC(C)C1CCCC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C1	REAL300018555795	0	58	0.0	-59.31	407.94	10.22	-49.09
CC1=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])SN=N1	REAL300018555796	0	44	0.0	-73.60	358.68	6.05	-67.55
CCCOC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1C	REAL300018555797	0	59	0.0	-66.28	452.70	10.68	-55.60
COC1=C(C)C=NC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1C	REAL300018555798	0	55	0.0	-63.20	422.15	7.71	-55.49
COC1=CC2=CC=CC=C2C=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555799	0	56	0.0	-63.38	433.32	10.53	-52.85
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCCCC23CCCC3)[C@H]1CC(=O)[O-]	REAL300018555800	0	59	0.0	-56.80	403.29	10.63	-46.17
CCC1CCCC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C1	REAL300018555801	0	55	0.0	-59.85	394.93	9.41	-50.44
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(S(C)(=O)=O)S2)[C@H]1CC(=O)[O-]	REAL300018555802	0	49	0.0	-76.52	412.58	5.59	-70.93
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC(F)=C2N)[C@H]1CC(=O)[O-]	REAL300018555803	0	48	0.0	-66.58	375.73	7.04	-59.54
CC1CC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])CCN1CC1=CC=CC=C1	REAL300018555804	0	64	0.0	-61.43	459.32	9.59	-51.84
CC1CC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300018555804	1	65	1.0	-120.77	463.95	11.85	-108.92
CC1CC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300018555804	1	65	1.0	-122.29	460.80	11.69	-110.60
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(C(F)F)C=C2)[C@H]1CC(=O)[O-]	REAL300018555805	0	49	0.0	-68.58	391.95	9.78	-58.80
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC3=CC(Cl)=CN=C3O2)[C@H]1CC(=O)[O-]	REAL300018555806	0	48	0.0	-73.30	398.98	6.89	-66.41
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC3=C2CCC3)[C@H]1CC(=O)[O-]	REAL300018555807	0	53	0.0	-63.38	403.98	10.73	-52.65
CN1C=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C([N+](=O)[O-])=N1	REAL300018555808	0	48	0.0	-75.19	387.67	8.29	-66.90
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=NC(Cl)=CS2)[C@H]1CC(=O)[O-]	REAL300018555809	0	42	0.0	-66.02	361.72	6.48	-59.54
CC(C)(C)O[C@@H]1C[C@H](NCC2=NC(Cl)=CS2)[C@H]1CC(=O)[O-]	REAL300018555809	1	41	-1.0	-51.67	358.08	5.16	-46.51
COC1=NSC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555810	0	46	0.0	-70.57	376.84	4.81	-65.76
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=NC=CC3=CC=CC=C32)[C@H]1CC(=O)[O-]	REAL300018555811	0	51	0.0	-65.28	397.29	9.19	-56.09
COC1=CC=CC(Cl)=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555812	0	50	0.0	-56.02	401.78	8.68	-47.34
CC1=NC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])N1C1=CC=CC=C1	REAL300018555813	0	56	0.0	-62.30	434.94	11.32	-50.98
CC1=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=NN1C	REAL300018555814	0	49	0.0	-67.34	379.10	7.17	-60.17
CCCN1N=C(C)C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1C	REAL300018555815	0	58	0.0	-67.42	443.71	9.28	-58.14
CCN(CC)C1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1F	REAL300018555816	0	60	0.0	-69.72	460.23	10.08	-59.64
CCOC1CC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C12CCCC2	REAL300018555817	0	60	0.0	-58.82	440.43	9.92	-48.90
COC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C(SC)C=C1OC	REAL300018555818	0	58	0.0	-64.09	454.13	9.04	-55.05
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555819	0	57	0.0	-67.84	435.35	11.46	-56.38
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CC3CCC(C3)C2)[C@H]1CC(=O)[O-]	REAL300018555820	0	53	0.0	-59.73	372.47	8.90	-50.83
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCCC23CCCC3)[C@H]1CC(=O)[O-]	REAL300018555821	0	56	0.0	-58.04	394.42	10.21	-47.83
CCCC(C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-])C1=CC=CC=C1	REAL300018555822	0	58	0.0	-62.82	437.02	11.54	-51.28
CC1CC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])CC(C2=CC=CC=C2)C1	REAL300018555823	0	62	0.0	-59.44	435.37	12.69	-46.75
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN=C(C3CC3)O2)[C@H]1CC(=O)[O-]	REAL300018555824	0	49	0.0	-67.84	388.68	6.21	-61.63
CC(C)OC1=CC=C(F)C=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555825	0	56	0.0	-61.79	434.09	9.88	-51.91
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CC(C(C)(C)C)C2)[C@H]1CC(=O)[O-]	REAL300018555826	0	55	0.0	-60.04	396.78	9.32	-50.72
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=NC3=CC=C(F)C=C3S2)[C@H]1CC(=O)[O-]	REAL300018555827	0	48	0.0	-66.53	397.90	8.43	-58.10
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC(F)=CC=C2OC(F)F)[C@H]1CC(=O)[O-]	REAL300018555828	0	50	0.0	-67.32	404.06	8.61	-58.71
COC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CC2=CC=CC=C21	REAL300018555829	0	56	0.0	-69.04	434.04	10.51	-58.53
CCOC1=CN=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555830	0	52	0.0	-68.89	406.06	7.31	-61.58
CCOC1=CC(F)=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555831	0	53	0.0	-68.36	417.27	9.20	-59.16
COC1=CC=C(C(C)C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1	REAL300018555832	0	56	0.0	-65.85	425.26	9.49	-56.36
CN1N=C(C2CC2)C=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555833	0	53	0.0	-71.14	411.85	8.56	-62.58
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CC[N@@H+]3CCCC3C2)[C@H]1CC(=O)[O-]	REAL300018555834	0	56	1.0	-116.33	400.22	9.27	-107.06
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CC[N@H+]3CCCC3C2)[C@H]1CC(=O)[O-]	REAL300018555834	1	56	1.0	-114.63	394.14	9.34	-105.29
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCC3(CCCCC3)CC2)[C@H]1CC(=O)[O-]	REAL300018555835	0	62	0.0	-60.77	426.72	10.76	-50.01
CC([NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-])C(C)C1=CC=CC=C1	REAL300018555836	0	55	0.0	-60.92	406.80	10.41	-50.51
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CC3=C(C2)C2=CC=CC=C2N3)[C@H]1CC(=O)[O-]	REAL300018555837	0	54	0.0	-68.68	412.97	9.97	-58.71
CC1CN(CC2=CC=CC=C2)CC1[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555838	0	61	0.0	-61.66	448.61	9.31	-52.35
COC1=CC=CC2=C(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])C=CC=C12	REAL300018555839	0	56	0.0	-67.72	429.25	10.40	-57.32
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=NN2CC2CC2)[C@H]1CC(=O)[O-]	REAL300018555840	0	53	0.0	-67.35	409.04	8.95	-58.40
CC(CCC1=CC=CN=C1)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555841	0	54	0.0	-66.01	408.59	9.10	-56.91
CC(C)C1=CC=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555842	0	55	0.0	-63.70	420.10	10.83	-52.87
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(S(N)(=O)=O)O2)[C@H]1CC(=O)[O-]	REAL300018555843	0	48	0.0	-77.32	397.38	2.04	-75.28
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CC=C(C3=CC=C(F)C=C3)CC2)[C@H]1CC(=O)[O-]	REAL300018555844	0	57	0.0	-66.01	435.55	11.77	-54.24
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCC3(CCOCC3)CC2)[C@H]1CC(=O)[O-]	REAL300018555845	0	60	0.0	-63.69	415.90	8.28	-55.41
COC1=CN=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1C	REAL300018555846	0	52	0.0	-67.97	398.49	7.07	-60.90
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC(Cl)=C2N)[C@H]1CC(=O)[O-]	REAL300018555847	0	48	0.0	-65.54	384.65	7.52	-58.02
CCC1=CNC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=N1	REAL300018555848	0	49	0.0	-67.82	382.54	6.98	-60.84
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CCC2=CC=C(F)C=C2Cl)[C@H]1CC(=O)[O-]	REAL300018555849	0	49	0.0	-65.65	400.40	10.12	-55.53
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC3=CN=CC=C3O2)[C@H]1CC(=O)[O-]	REAL300018555850	0	48	0.0	-71.38	382.57	7.71	-63.67
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(C(F)(F)F)S2)[C@H]1CC(=O)[O-]	REAL300018555851	0	46	0.0	-69.82	390.36	9.21	-60.61
CC1=C2C=C(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])NC2=CC=C1	REAL300018555852	0	53	0.0	-69.36	412.33	9.49	-59.87
CCOC1CCC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])CC1	REAL300018555853	0	56	0.0	-62.49	409.85	8.10	-54.39
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CSC(C(F)(F)F)=C2)[C@H]1CC(=O)[O-]	REAL300018555854	0	46	0.0	-70.51	390.38	9.05	-61.46
CCCOC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C(C)=C1	REAL300018555855	0	59	0.0	-65.10	447.41	10.56	-54.54
CC1=C(C)NC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=N1	REAL300018555856	0	49	0.0	-67.36	381.06	6.77	-60.59
COC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1OC1CC1	REAL300018555857	0	58	0.0	-71.68	449.59	9.80	-61.88
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCC3(CCCC3)CC2)[C@H]1CC(=O)[O-]	REAL300018555858	0	59	0.0	-60.84	413.07	10.27	-50.57
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(C(F)F)N=C2)[C@H]1CC(=O)[O-]	REAL300018555859	0	48	0.0	-73.75	387.79	8.03	-65.72
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCC3=CC=CC=C3CC2)[C@H]1CC(=O)[O-]	REAL300018555860	0	56	0.0	-63.50	407.67	10.72	-52.78
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=NC=C(Br)S2)[C@H]1CC(=O)[O-]	REAL300018555861	0	42	0.0	-65.12	366.44	6.79	-58.33
CC(C)(C)O[C@@H]1C[C@H](NCC2=NC=C(Br)S2)[C@H]1CC(=O)[O-]	REAL300018555861	1	41	-1.0	-49.66	363.32	5.47	-44.19
CCC1(C)CCC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])CC1	REAL300018555862	0	58	0.0	-60.20	403.88	9.52	-50.68
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCCC3=CC=CC=C3C2)[C@H]1CC(=O)[O-]	REAL300018555863	0	56	0.0	-61.72	409.80	10.80	-50.92
CN1C=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C(C(F)F)=N1	REAL300018555864	0	49	0.0	-68.04	389.30	7.55	-60.49
CC([NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-])C1CCCCCC1	REAL300018555865	0	58	0.0	-59.94	400.61	10.01	-49.93
CC([NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018555866	0	58	0.0	-61.80	445.02	11.25	-50.55
CCC1(CC)CCC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])CC1	REAL300018555867	0	61	0.0	-60.58	418.56	10.02	-50.56
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC3=C2CCOC3)[C@H]1CC(=O)[O-]	REAL300018555868	0	54	0.0	-66.23	406.31	8.87	-57.36
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2CC2C2=CC=C(F)C=C2)[C@H]1CC(=O)[O-]	REAL300018555869	0	53	0.0	-68.27	415.08	11.09	-57.18
CC(CC1=COC2=CC=CC=C12)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555870	0	55	0.0	-62.81	423.26	10.61	-52.20
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC(S(N)(=O)=O)=C2)[C@H]1CC(=O)[O-]	REAL300018555871	0	51	0.0	-75.79	414.05	3.86	-71.93
CCCN1N=CC=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555872	0	52	0.0	-68.45	398.74	8.18	-60.27
CC1=CC=C2C=C(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])NC2=C1	REAL300018555873	0	53	0.0	-68.97	412.75	9.50	-59.47
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=C3CCCN3N=C2)[C@H]1CC(=O)[O-]	REAL300018555874	0	50	0.0	-68.05	386.30	7.52	-60.53
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=NN3CCCC3=C2)[C@H]1CC(=O)[O-]	REAL300018555875	0	50	0.0	-64.37	386.50	7.42	-56.95
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=NC=C(C(F)(F)F)S2)[C@H]1CC(=O)[O-]	REAL300018555876	0	45	0.0	-67.81	385.30	7.23	-60.58
CC(C)(C)O[C@@H]1C[C@H](NCC2=NC=C(C(F)(F)F)S2)[C@H]1CC(=O)[O-]	REAL300018555876	1	44	-1.0	-49.72	382.59	5.91	-43.81
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC(F)=C2OC(F)F)[C@H]1CC(=O)[O-]	REAL300018555877	0	50	0.0	-66.22	403.97	8.63	-57.59
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555878	0	54	0.0	-75.08	418.64	10.62	-64.46
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCCCC(C3=CC=CC=C3)C2)[C@H]1CC(=O)[O-]	REAL300018555879	0	62	0.0	-62.47	448.74	12.20	-50.27
CC(C)C1CCC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C1	REAL300018555880	0	55	0.0	-60.28	398.51	9.54	-50.74
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC3=CC=CN=C3O2)[C@H]1CC(=O)[O-]	REAL300018555881	0	48	0.0	-72.89	382.33	6.38	-66.51
CC1=CC(C)=CC(C2=CC=C(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])C=C2)=C1	REAL300018555882	0	62	0.0	-66.95	476.79	13.65	-53.30
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCCC2C2=CC=C(Cl)C=C2)[C@H]1CC(=O)[O-]	REAL300018555883	0	56	0.0	-62.12	429.01	12.07	-50.05
CC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CC=C1N1C=NC=N1	REAL300018555884	0	55	0.0	-74.97	428.70	12.36	-62.61
CC1CCCC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])CC1	REAL300018555885	0	55	0.0	-59.25	390.38	9.28	-49.97
CCC1CCCC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])CC1	REAL300018555886	0	58	0.0	-59.31	408.55	9.92	-49.39
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCCC(C)(C)CC2)[C@H]1CC(=O)[O-]	REAL300018555887	0	58	0.0	-60.00	406.90	9.70	-50.30
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCCC(C(C)(C)C)CC2)[C@H]1CC(=O)[O-]	REAL300018555888	0	64	0.0	-59.76	439.79	10.73	-49.03
CC1CC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])CCN1C	REAL300018555889	0	54	0.0	-60.38	381.96	5.88	-54.50
CC1CC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])CC[N@@H+]1C	REAL300018555889	1	55	1.0	-115.19	387.29	8.30	-106.89
CC1CC([NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])CC[N@H+]1C	REAL300018555889	1	55	1.0	-117.56	383.89	8.14	-109.42
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC3=CC(F)=CC=C3O2)[C@H]1CC(=O)[O-]	REAL300018555890	0	49	0.0	-70.14	394.26	9.51	-60.63
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(OCC(F)F)C=C2)[C@H]1CC(=O)[O-]	REAL300018555891	0	53	0.0	-71.02	424.14	9.46	-61.56
COCC1=CC=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555892	0	53	0.0	-65.60	414.63	8.64	-56.96
CN(C)CC1=NC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CS1	REAL300018555893	0	53	0.0	-63.19	422.54	5.59	-57.60
CN(C)CC1=NC(CN[C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CS1	REAL300018555893	1	52	-1.0	-57.47	417.52	4.09	-53.38
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(SC3=CC=CC=C3)C=C2)[C@H]1CC(=O)[O-]	REAL300018555894	0	57	0.0	-67.47	460.15	13.00	-54.47
CC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C(OC(F)F)C=C1C	REAL300018555895	0	56	0.0	-64.34	436.06	9.75	-54.59
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555896	0	63	0.0	-64.13	467.93	9.80	-54.33
CC1=CC=C(CC[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1	REAL300018555897	0	52	0.0	-64.47	402.41	10.37	-54.10
CCCCC(C)C(C)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555898	0	57	0.0	-58.46	413.06	9.92	-48.54
COC1=CC(C)=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1OC	REAL300018555899	0	57	0.0	-69.02	433.06	8.71	-60.31
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC=C2C2CC2)[C@H]1CC(=O)[O-]	REAL300018555900	0	53	0.0	-62.22	402.81	10.90	-51.32
CC1=C(Br)C=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])S1	REAL300018555901	0	46	0.0	-64.54	391.51	9.37	-55.17
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CCC2=CC=C(F)C=C2F)[C@H]1CC(=O)[O-]	REAL300018555902	0	49	0.0	-66.38	393.30	9.80	-56.58
CC1=CC(CC[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CC(C)=C1	REAL300018555903	0	55	0.0	-64.31	424.10	11.02	-53.29
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CNN=C2C2=CC=CC(Cl)=C2)[C@H]1CC(=O)[O-]	REAL300018555904	0	53	0.0	-72.76	432.59	9.29	-63.47
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCCCC2C2=CC=CC=C2Cl)[C@H]1CC(=O)[O-]	REAL300018555905	0	59	0.0	-58.62	447.47	12.12	-46.50
COC1=CC=C(CC(C)[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C(C)=C1OC	REAL300018555906	0	63	0.0	-67.04	466.31	9.80	-57.24
COC1=CC=C(N2C=C(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])C=N2)C=C1	REAL300018555907	0	57	0.0	-72.71	448.20	9.41	-63.30
CC(CCC1=CSC=C1)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555908	0	52	0.0	-62.72	406.26	9.95	-52.77
COCCC1=CC=C(OCC(C)[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1	REAL300018555909	0	63	0.0	-64.85	481.46	9.66	-55.19
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=C(F)C=NC=C2Br)[C@H]1CC(=O)[O-]	REAL300018555910	0	45	0.0	-60.71	378.19	7.66	-53.05
CC(C)(C)O[C@@H]1C[C@H](NCC2=C(F)C=NC=C2Br)[C@H]1CC(=O)[O-]	REAL300018555910	1	44	-1.0	-51.07	375.18	6.37	-44.70
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCCC(C3=CC=C(Cl)C=C3)C2)[C@H]1CC(=O)[O-]	REAL300018555911	0	59	0.0	-64.97	449.84	12.12	-52.85
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CNN=C2C2=CSC=C2)[C@H]1CC(=O)[O-]	REAL300018555912	0	50	0.0	-68.38	406.34	7.74	-60.64
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC(C3=CC=CC=N3)=NN2)[C@H]1CC(=O)[O-]	REAL300018555913	0	52	0.0	-72.72	415.90	7.14	-65.58
CC(CC1=CN(C)N=C1)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555914	0	52	0.0	-63.74	394.47	7.81	-55.93
CN1N=CC2=CC(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])=CN=C21	REAL300018555915	0	51	0.0	-75.95	404.19	8.04	-67.91
CC(CCC1=CC=C(F)C=C1F)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555916	0	55	0.0	-64.60	428.56	11.14	-53.46
CC(C)SC1=CC=CC(Cl)=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555917	0	56	0.0	-54.94	448.77	11.61	-43.33
C[N@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555918	0	67	1.0	-120.21	475.60	12.71	-107.50
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555918	1	67	1.0	-120.39	479.12	12.84	-107.55
CN(CC1=CC=CC=C1)CC(C)(C)C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555918	1	66	0.0	-63.03	480.53	11.15	-51.88
COCC(CC1CCOCC1)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555919	0	60	0.0	-62.40	437.58	7.10	-55.30
CN1C=C(CCC[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=N1	REAL300018555920	0	52	0.0	-68.98	405.59	8.26	-60.72
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCCC2C2=CC=CC=C2Cl)[C@H]1CC(=O)[O-]	REAL300018555921	0	56	0.0	-57.17	419.55	11.89	-45.28
CN1CCN(C2=NC=C(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])C=N2)CC1	REAL300018555922	0	61	0.0	-72.75	463.14	7.19	-65.56
C[NH+]1CCN(C2=NC=C(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])C=N2)CC1	REAL300018555922	1	62	1.0	-107.17	466.03	9.56	-97.61
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CC=C(C3=CC=C(Cl)C=C3)CC2)[C@H]1CC(=O)[O-]	REAL300018555923	0	57	0.0	-65.09	445.87	12.22	-52.87
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=C(C3CC3)N(C3=CC=CC=C3)N=N2)[C@H]1CC(=O)[O-]	REAL300018555924	0	59	0.0	-68.68	455.63	10.23	-58.45
CC(C)(C)O[C@@H]1C[C@H](NCC2=C(C3CC3)N(C3=CC=CC=C3)N=N2)[C@H]1CC(=O)[O-]	REAL300018555924	1	58	-1.0	-57.13	458.76	9.24	-47.89
CC1CCC2=C(C1)SC(C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-])=N2	REAL300018555925	0	55	0.0	-62.15	429.10	9.27	-52.88
CCC1=CN=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])S1	REAL300018555926	0	48	0.0	-62.19	388.14	7.63	-54.56
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(F)N=C2)[C@H]1CC(=O)[O-]	REAL300018555927	0	45	0.0	-74.67	361.03	7.07	-67.60
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC=C2N2CCCCC2)[C@H]1CC(=O)[O-]	REAL300018555928	0	61	0.0	-58.65	453.73	10.92	-47.73
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCC3COCCC3C2)[C@H]1CC(=O)[O-]	REAL300018555929	0	57	0.0	-62.89	397.58	8.15	-54.74
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CC3(C2)COC(C)(C)C3)[C@H]1CC(=O)[O-]	REAL300018555930	0	57	0.0	-64.83	422.72	8.40	-56.43
CC1CC2(CC([NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])C2)CO1	REAL300018555931	0	54	0.0	-63.99	403.26	7.79	-56.20
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCOC3=CC=CC=C3C2)[C@H]1CC(=O)[O-]	REAL300018555932	0	54	0.0	-63.61	401.37	9.01	-54.60
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCCC3=C(C=CS3)C2)[C@H]1CC(=O)[O-]	REAL300018555933	0	53	0.0	-62.32	402.47	10.01	-52.31
CN1C=NC2=CC=CC(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])=C21	REAL300018555934	0	52	0.0	-71.59	394.20	9.95	-61.64
COC1=CC=C(C)C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555935	0	53	0.0	-64.08	404.09	8.82	-55.26
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=NOC(C3CCC3)=C2)[C@H]1CC(=O)[O-]	REAL300018555936	0	52	0.0	-65.27	405.04	9.16	-56.11
CC(C)(C)O[C@@H]1C[C@H](NCC2=NOC(C3CCC3)=C2)[C@H]1CC(=O)[O-]	REAL300018555936	1	51	-1.0	-57.05	401.51	7.86	-49.19
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=NOC(C3(C)CC3)=C2)[C@H]1CC(=O)[O-]	REAL300018555937	0	52	0.0	-65.29	407.54	9.07	-56.22
CC(C)(C)O[C@@H]1C[C@H](NCC2=NOC(C3(C)CC3)=C2)[C@H]1CC(=O)[O-]	REAL300018555937	1	51	-1.0	-57.33	403.89	7.76	-49.57
CCC1=CC=CC=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555938	0	52	0.0	-62.07	393.02	10.19	-51.88
CC1=CC(F)=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555939	0	49	0.0	-68.18	387.32	9.64	-58.54
CC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C(C)=C1C	REAL300018555940	0	55	0.0	-62.36	409.32	10.64	-51.72
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC=C2C(C)(C)C)[C@H]1CC(=O)[O-]	REAL300018555941	0	58	0.0	-57.94	410.60	11.14	-46.80
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN=C3CCCCCN23)[C@H]1CC(=O)[O-]	REAL300018555942	0	56	0.0	-67.99	415.86	9.32	-58.67
COC1=CC=C2SC(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])=CC2=C1	REAL300018555943	0	53	0.0	-67.34	426.75	9.74	-57.60
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CON=C2C2CC2)[C@H]1CC(=O)[O-]	REAL300018555944	0	49	0.0	-70.84	388.03	8.52	-62.32
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC(C3=CC=CC=C3)=NO2)[C@H]1CC(=O)[O-]	REAL300018555945	0	52	0.0	-74.64	414.52	10.07	-64.57
CCN1CCC2=CC(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])=CC=C21	REAL300018555946	0	58	0.0	-65.80	439.08	9.53	-56.27
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCC3(COC(C)(C)C3)CC2)[C@H]1CC(=O)[O-]	REAL300018555947	0	63	0.0	-65.09	441.00	9.01	-56.08
CSC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1Cl	REAL300018555948	0	50	0.0	-70.50	415.00	10.38	-60.12
CC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CC=C1C1CC1	REAL300018555949	0	56	0.0	-63.94	426.19	11.54	-52.40
COC1=CC=CC2=C1CCCC([NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-])C2	REAL300018555950	0	60	0.0	-63.74	437.69	10.20	-53.54
CCOC1=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CC=N1	REAL300018555951	0	52	0.0	-69.69	408.72	6.55	-63.14
CC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1C1CC1	REAL300018555952	0	56	0.0	-64.04	426.53	11.52	-52.52
CC1=NN(C2=CC=C(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])C(C)=C2)C=C1	REAL300018555953	0	59	0.0	-71.63	454.89	11.30	-60.33
CC(C)CC1CCCC1[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555954	0	58	0.0	-59.02	421.12	10.32	-48.70
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CC(C3CCC3)C2)[C@H]1CC(=O)[O-]	REAL300018555955	0	53	0.0	-60.33	392.26	9.81	-50.52
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN=C(C3CCOCC3)O2)[C@H]1CC(=O)[O-]	REAL300018555956	0	56	0.0	-69.43	432.06	5.36	-64.07
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=NOC(C3CC3)=C2)[C@H]1CC(=O)[O-]	REAL300018555957	0	49	0.0	-65.60	388.26	8.63	-56.97
CC(C)(C)O[C@@H]1C[C@H](NCC2=NOC(C3CC3)=C2)[C@H]1CC(=O)[O-]	REAL300018555957	1	48	-1.0	-57.46	384.88	7.33	-50.13
CC1OC2=CC=C(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])C=C2C1C	REAL300018555958	0	57	0.0	-67.79	437.44	10.13	-57.66
CC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1OC(F)F	REAL300018555959	0	53	0.0	-64.72	419.10	9.24	-55.48
CC(C)C1=CC=C(O)C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555960	0	56	0.0	-63.40	427.67	8.22	-55.18
CC1=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])NN=C1C(F)(F)F	REAL300018555961	0	49	0.0	-75.49	397.25	6.85	-68.64
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCC3(CCC3)CC2)[C@H]1CC(=O)[O-]	REAL300018555962	0	56	0.0	-60.33	399.61	9.78	-50.55
CC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1O	REAL300018555963	0	50	0.0	-65.95	390.87	6.81	-59.14
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=NC(C3CC3)=CS2)[C@H]1CC(=O)[O-]	REAL300018555964	0	49	0.0	-63.13	395.62	8.14	-54.99
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN(CC3CC3)N=N2)[C@H]1CC(=O)[O-]	REAL300018555965	0	52	0.0	-71.00	409.35	7.81	-63.19
CC(C)(C)O[C@@H]1C[C@H](NCC2=CN(CC3CC3)N=N2)[C@H]1CC(=O)[O-]	REAL300018555965	1	51	-1.0	-58.80	406.16	6.50	-52.30
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C3CCOC3=C2)[C@H]1CC(=O)[O-]	REAL300018555966	0	51	0.0	-67.18	395.41	8.75	-58.43
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=NC3=C(CCCC3)N2)[C@H]1CC(=O)[O-]	REAL300018555967	0	53	0.0	-67.41	402.92	7.98	-59.43
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C3COCCC3=C2)[C@H]1CC(=O)[O-]	REAL300018555968	0	54	0.0	-66.43	413.48	9.00	-57.43
CC1=CC=CC(F)=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555969	0	49	0.0	-60.47	382.00	9.44	-51.03
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC=C2C2CCC2)[C@H]1CC(=O)[O-]	REAL300018555970	0	56	0.0	-62.53	418.88	11.37	-51.16
CN1C=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C(C2CCOCC2)=N1	REAL300018555971	0	60	0.0	-70.88	457.58	8.05	-62.83
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN=CC(C3=CC=CN=C3)=C2)[C@H]1CC(=O)[O-]	REAL300018555972	0	54	0.0	-72.46	424.06	8.76	-63.70
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CC(COCC3=CC=CC=C3)C2)[C@H]1CC(=O)[O-]	REAL300018555973	0	60	0.0	-63.79	460.80	10.79	-53.00
CSC1=CC=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=C1	REAL300018555974	0	50	0.0	-65.25	400.09	9.92	-55.33
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=NN2C(C)(C)C)[C@H]1CC(=O)[O-]	REAL300018555975	0	55	0.0	-65.95	406.64	8.51	-57.44
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CCC3=CC(Cl)=CC=C3C2)[C@H]1CC(=O)[O-]	REAL300018555976	0	53	0.0	-65.86	413.58	10.95	-54.91
CC(C)(C)O[C@@H]1C[C@H]([NH2+]C2CC3C(C2)C3(C)C)[C@H]1CC(=O)[O-]	REAL300018555977	0	53	0.0	-60.01	381.94	9.28	-50.73
CC(C)C1=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])N(C)N=C1	REAL300018555978	0	55	0.0	-69.47	421.93	8.40	-61.07
CCC([NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-])C(C)CC1=CC=CC=C1	REAL300018555979	0	61	0.0	-60.03	436.07	11.63	-48.40
CCN1C=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=N1	REAL300018555980	0	49	0.0	-63.48	384.37	7.48	-56.00
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(CC3CC3)S2)[C@H]1CC(=O)[O-]	REAL300018555981	0	53	0.0	-62.80	424.88	11.15	-51.65
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(OC3CC3)C=C2)[C@H]1CC(=O)[O-]	REAL300018555982	0	54	0.0	-67.17	420.60	9.89	-57.28
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(OC(F)(F)F)C=C2F)[C@H]1CC(=O)[O-]	REAL300018555983	0	50	0.0	-66.39	411.08	8.71	-57.68
CC1=NC=CN1C1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C(C)=C1	REAL300018555984	0	59	0.0	-72.99	454.38	11.99	-61.00
CC1=C(C)N(C2=CC=C(C[NH2+][C@H]3C[C@@H](OC(C)(C)C)[C@@H]3CC(=O)[O-])C=C2)C=N1	REAL300018555985	0	59	0.0	-74.67	460.66	12.65	-62.02
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=C(C3CC3)C(C3CC3)=C2)[C@H]1CC(=O)[O-]	REAL300018555986	0	60	0.0	-64.73	454.44	12.93	-51.80
C[NH+](C)CCC1=CC=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C=C1	REAL300018555987	0	61	1.0	-101.03	460.37	11.66	-89.37
CC1=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])OC2=CC=C(F)C=C12	REAL300018555988	0	52	0.0	-69.17	414.67	10.14	-59.03
CC(CC1=CC=C(Cl)C=C1F)[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555989	0	52	0.0	-63.31	414.49	10.61	-52.70
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+][C@H]1C[C@@H](OC(C)(C)C)[C@@H]1CC(=O)[O-]	REAL300018555990	0	56	0.0	-73.69	439.59	10.02	-63.67
CCCN1C=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=N1	REAL300018555991	0	52	0.0	-63.39	405.86	8.24	-55.15
CC(C)N1C=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=N1	REAL300018555992	0	52	0.0	-63.03	403.05	8.00	-55.03
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CN=CC(C(C)(C)C)=C2)[C@H]1CC(=O)[O-]	REAL300018555993	0	57	0.0	-68.11	431.17	9.41	-58.70
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=NN(CC(F)(F)F)C=C2)[C@H]1CC(=O)[O-]	REAL300018555994	0	49	0.0	-67.60	402.25	7.98	-59.62
CN1C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=NC2=C1CCCC2	REAL300018555995	0	56	0.0	-65.67	422.54	9.59	-56.08
CN1C=C(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])C(C(F)(F)F)=N1	REAL300018555996	0	49	0.0	-67.94	395.85	7.67	-60.27
CC1=CC=CC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=N1	REAL300018555997	0	48	0.0	-63.53	376.35	7.70	-55.83
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC3=CC=CC=C3C=N2)[C@H]1CC(=O)[O-]	REAL300018555998	0	51	0.0	-64.24	400.72	9.34	-54.90
COC1=NC(C[NH2+][C@H]2C[C@@H](OC(C)(C)C)[C@@H]2CC(=O)[O-])=CC=C1C	REAL300018555999	0	52	0.0	-66.00	407.27	6.30	-59.70
CC(C)(C)O[C@@H]1C[C@H]([NH2+]CC2=CC=CC(C(F)F)=C2F)[C@H]1CC(=O)[O-]	REAL300018556000	0	49	0.0	-66.28	398.36	9.84	-56.44
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C(C)C(F)=C2)C=C1C(=O)[O-]	REAL300018556933	0	43	0.0	-81.19	349.34	10.23	-70.96
COC1=CC=C([C@H](C)[NH2+]C2CCCCC2(C)C)C=C1C(=O)[O-]	REAL300018556934	0	49	0.0	-71.98	348.51	9.92	-62.06
COC1=CC=C([C@H](C)[NH2+]CC2=CC(Cl)=CC=C2[N+](=O)[O-])C=C1C(=O)[O-]	REAL300018556936	0	42	0.0	-75.13	356.06	10.49	-64.64
COC1=CC=C([C@H](C)NCC2=CC(Cl)=CC=C2[N+](=O)[O-])C=C1C(=O)[O-]	REAL300018556936	1	41	-1.0	-56.33	355.86	9.38	-46.95
COC1=CC=C([C@H](C)[NH2+]C(C)CCC=C(C)C)C=C1C(=O)[O-]	REAL300018556937	0	49	0.0	-75.32	372.36	10.55	-64.77
COC1=CC=C([C@H](C)[NH2+]C2CC(C)(C)CC(C)(C)C2)C=C1C(=O)[O-]	REAL300018556938	0	55	0.0	-76.47	392.66	10.82	-65.65
COC1=CC=C([C@H](C)[NH2+]C(C)CCC2=CNC3=CC=CC=C23)C=C1C(=O)[O-]	REAL300018556939	0	53	0.0	-79.99	408.89	11.43	-68.56
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C(OC)C(OC)=C2Cl)C=C1C(=O)[O-]	REAL300018556940	0	48	0.0	-77.44	397.22	9.29	-68.15
COC1=CC=C([C@H](C)NCC2=CC=C(OC)C(OC)=C2Cl)C=C1C(=O)[O-]	REAL300018556940	1	47	-1.0	-57.61	397.11	8.18	-49.43
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C(C3=CC=CS3)C=C2)C=C1C(=O)[O-]	REAL300018556941	0	47	0.0	-81.46	389.98	12.14	-69.32
COC1=CC=C([C@H](C)[NH2+]CC2=CC3=CC=CC=C3S2)C=C1C(=O)[O-]	REAL300018556942	0	43	0.0	-80.52	360.01	11.05	-69.47
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C(OC(C)C)C=C2)C=C1C(=O)[O-]	REAL300018556943	0	50	0.0	-81.00	391.91	10.37	-70.63
CCCCCCCOC1=CC=C(C[NH2+][C@@H](C)C2=CC=C(OC)C(C(=O)[O-])=C2)C=C1	REAL300018556944	0	62	0.0	-80.21	481.48	13.67	-66.54
COC1=CC=C([C@H](C)[NH2+]CC(C)CC2=CC=C(C(C)(C)C)C=C2)C=C1C(=O)[O-]	REAL300018556945	0	61	0.0	-79.44	455.60	13.87	-65.57
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C(F)C(C)=C2)C=C1C(=O)[O-]	REAL300018556946	0	43	0.0	-83.66	349.34	10.22	-73.44
COC1=CC=C([C@H](C)[NH2+]C2CC(C)CCC2C)C=C1C(=O)[O-]	REAL300018556947	0	49	0.0	-72.47	352.93	10.35	-62.12
COC1=CC=C([C@H](C)[NH2+]CC2=C3NC=CC3=CC=C2)C=C1C(=O)[O-]	REAL300018556948	0	44	0.0	-79.62	353.98	9.51	-70.11
COC1=CC=C([C@H](C)NCC2=CSC([N+](=O)[O-])=C2)C=C1C(=O)[O-]	REAL300018556949	0	38	-1.0	-59.20	342.76	8.19	-51.01
COC1=CC=C([C@H](C)[NH2+]CC2=CSC([N+](=O)[O-])=C2)C=C1C(=O)[O-]	REAL300018556949	1	39	0.0	-95.27	342.68	9.32	-85.95
COC1=CC=C([C@H](C)[NH2+]CC2=CC=CC=C2N2CCOCC2)C=C1C(=O)[O-]	REAL300018556950	0	53	0.0	-75.35	407.21	9.08	-66.27
COC1=CC=C([C@H](C)[NH2+]C2CC(C)CC(C)C2)C=C1C(=O)[O-]	REAL300018556951	0	49	0.0	-75.93	356.19	9.86	-66.07
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C(CC(C)C)C=C2)C=C1C(=O)[O-]	REAL300018556952	0	52	0.0	-77.80	403.77	12.20	-65.60
COC1=CC=C([C@H](C)[NH2+]CC2=CC=CC(C3=CC=C(C)C=C3)=C2)C=C1C(=O)[O-]	REAL300018556953	0	53	0.0	-81.27	418.24	13.60	-67.67
COC1=CC=C([C@H](C)[NH2+]CC2=CC(C)=CC(C)=C2)C=C1C(=O)[O-]	REAL300018556954	0	46	0.0	-77.79	365.43	10.84	-66.95
COC1=CC=C(Br)C(C[NH2+][C@@H](C)C2=CC=C(OC)C(C(=O)[O-])=C2)=C1	REAL300018556955	0	44	0.0	-74.49	367.51	9.39	-65.10
COC1=CC=C(Br)C(CN[C@@H](C)C2=CC=C(OC)C(C(=O)[O-])=C2)=C1	REAL300018556955	1	43	-1.0	-56.40	367.80	8.27	-48.13
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C(OC)C([N+](=O)[O-])=C2)C=C1C(=O)[O-]	REAL300018556956	0	46	0.0	-98.12	378.14	10.25	-87.87
COC1=CC=C([C@H](C)NCC2=CC=C(OC)C([N+](=O)[O-])=C2)C=C1C(=O)[O-]	REAL300018556956	1	45	-1.0	-61.17	377.88	9.14	-52.03
COC1=CC=C([C@H](C)[NH2+]CC2=CC(Cl)=CC(Cl)=C2)C=C1C(=O)[O-]	REAL300018556957	0	40	0.0	-83.55	356.08	10.53	-73.02
COC1=CC=C([C@H](C)[NH2+]CC2=C(C)C=CC=C2C)C=C1C(=O)[O-]	REAL300018556958	0	46	0.0	-75.74	355.80	10.58	-65.16
COC1=CC=C([C@H](C)[NH2+]CC2=CC=CC(C3=CC=CC=C3C)=C2)C=C1C(=O)[O-]	REAL300018556959	0	53	0.0	-80.88	418.67	13.60	-67.28
COC1=CC=C([C@H](C)[NH2+]CC2=CC=CC(OC(F)F)=C2)C=C1C(=O)[O-]	REAL300018556960	0	44	0.0	-82.94	361.87	9.10	-73.84
CCOC1=CC=C(C[NH2+][C@@H](C)C2=CC=C(OC)C(C(=O)[O-])=C2)C=C1OCC	REAL300018556961	0	54	0.0	-84.64	425.07	10.56	-74.08
COC1=CC=C([C@H](C)[NH2+]C2CCC(C(C)C)CC2)C=C1C(=O)[O-]	REAL300018556962	0	52	0.0	-75.43	371.02	10.84	-64.59
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)C=C1C(=O)[O-]	REAL300018556963	0	43	0.0	-90.00	374.51	10.93	-79.07
COC1=CC=C([C@H](C)NCC2=CC=C(F)C=C2Br)C=C1C(=O)[O-]	REAL300018556964	0	39	-1.0	-54.65	345.21	9.02	-45.63
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C(F)C=C2Br)C=C1C(=O)[O-]	REAL300018556964	1	40	0.0	-75.48	345.30	10.13	-65.35
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C3OC(F)(F)OC3=C2)C=C1C(=O)[O-]	REAL300018556965	0	43	0.0	-91.42	362.22	8.62	-82.80
COC1=CC=C([C@H](C)[NH2+]CC2=CC=NC3=CC=CC=C23)C=C1C(=O)[O-]	REAL300018556966	0	45	0.0	-85.07	359.06	9.77	-75.30
COC1=CC=C([C@H](C)[NH2+]CC2=CC=CC(OC(F)(F)F)=C2)C=C1C(=O)[O-]	REAL300018556967	0	44	0.0	-82.71	368.62	9.31	-73.40
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C(S(C)(=O)=O)C=C2)C=C1C(=O)[O-]	REAL300018556968	0	46	0.0	-90.70	383.33	7.04	-83.66
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C(C3=CC=CC=C3OC)C=C2)C=C1C(=O)[O-]	REAL300018556969	0	54	0.0	-81.71	430.83	12.58	-69.13
COC1=CC=C([C@H](C)[NH2+]C(C)CCOCC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300018556970	0	53	0.0	-77.84	414.06	10.85	-66.99
COC1=CC=C([C@H](C)[NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)C=C1C(=O)[O-]	REAL300018556971	0	47	0.0	-83.20	380.09	11.65	-71.55
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)C=C1C(=O)[O-]	REAL300018556972	0	50	0.0	-82.38	413.56	13.45	-68.93
COC1=CC=C([C@H](C)[NH2+]CC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)C=C1C(=O)[O-]	REAL300018556973	0	50	0.0	-83.01	413.56	13.44	-69.57
COC1=CC=C([C@H](C)[NH2+]C(C)CCCC(C)C)C=C1C(=O)[O-]	REAL300018556974	0	51	0.0	-75.01	380.69	10.61	-64.40
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C(OC)C3=CC=CC=C23)C=C1C(=O)[O-]	REAL300018556975	0	50	0.0	-80.80	391.94	11.01	-69.79
CCC1=CC=C(C[NH2+][C@@H](C)C2=CC=C(OC)C(C(=O)[O-])=C2)S1	REAL300018556976	0	43	0.0	-77.07	356.21	10.20	-66.87
COC1=CC=C([C@H](C)[NH2+]CC2=NC3=CC=CC=C3N2C)C=C1C(=O)[O-]	REAL300018556977	0	46	0.0	-85.07	369.88	9.88	-75.19
COC1=CC=C([C@H](C)NCC2=NC3=CC=CC=C3N2C)C=C1C(=O)[O-]	REAL300018556977	1	45	-1.0	-61.41	369.96	8.77	-52.64
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C3OCCC3=C2)C=C1C(=O)[O-]	REAL300018556978	0	45	0.0	-82.52	358.51	9.36	-73.16
COC1=CC=C([C@H](C)[NH2+]CC2=CSC(Br)=C2)C=C1C(=O)[O-]	REAL300018556979	0	37	0.0	-82.14	334.28	9.19	-72.95
COC1=CC=C([C@H](C)NCC2=CSC(Br)=C2)C=C1C(=O)[O-]	REAL300018556979	1	36	-1.0	-56.66	334.00	8.07	-48.59
COC1=CC=C([C@H](C)[NH2+]CC2=CC=CC=C2OCC2=CC=NC=C2)C=C1C(=O)[O-]	REAL300018556980	0	53	0.0	-76.24	427.36	11.09	-65.15
COC1=CC=C([C@H](C)NCC2=CC=CC=C2OCC2=CC=NC=C2)C=C1C(=O)[O-]	REAL300018556980	1	52	-1.0	-58.21	427.81	9.94	-48.27
COC1=CC=C([C@H](C)[NH2+]CC2=CC=CC=C2OCC2=CC=CN=C2)C=C1C(=O)[O-]	REAL300018556981	0	53	0.0	-75.74	427.36	11.08	-64.66
COC1=CC=C([C@H](C)NCC2=CC=CC=C2OCC2=CC=CN=C2)C=C1C(=O)[O-]	REAL300018556981	1	52	-1.0	-58.10	427.76	9.94	-48.16
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C(N3CCCC3)N=C2)C=C1C(=O)[O-]	REAL300018556982	0	51	0.0	-83.32	396.54	9.43	-73.89
COC1=CC=C([C@H](C)[NH2+]CC2=CC=CC(NS(C)(=O)=O)=C2)C=C1C(=O)[O-]	REAL300018556983	0	48	0.0	-91.90	396.21	6.23	-85.67
COC1=CC=C([C@H](C)[NH2+]CC2=C3C=CNC3=CC=C2)C=C1C(=O)[O-]	REAL300018556984	0	44	0.0	-76.44	353.80	9.53	-66.91
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C3C=CNC3=C2)C=C1C(=O)[O-]	REAL300018556985	0	44	0.0	-81.41	353.98	9.55	-71.86
COC1=CC=C([C@H](C)[NH2+]CC2=CC(C)=NN2C)C=C1C(=O)[O-]	REAL300018556986	0	43	0.0	-83.50	345.18	7.67	-75.83
COC1=CC=C([C@H](C)NCC2=CC(C)=NN2C)C=C1C(=O)[O-]	REAL300018556986	1	42	-1.0	-58.32	344.89	6.55	-51.77
COC1=CC=C([C@H](C)[NH2+]C(C)CC2=CC=CS2)C=C1C(=O)[O-]	REAL300018556987	0	43	0.0	-78.46	345.43	9.65	-68.81
COC1=CC=C([C@H](C)[NH2+]CC2=CC=CC3=C2OC(F)(F)O3)C=C1C(=O)[O-]	REAL300018556988	0	43	0.0	-79.02	362.19	8.59	-70.43
COC1=CC=C([C@H](C)NCC2=CC=CC3=C2OC(F)(F)O3)C=C1C(=O)[O-]	REAL300018556988	1	42	-1.0	-56.79	361.88	7.49	-49.30
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C(F)C=C2C)C=C1C(=O)[O-]	REAL300018556989	0	43	0.0	-81.52	343.82	10.20	-71.32
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C3OC(C)(C)CCC3=C2)C=C1C(=O)[O-]	REAL300018556990	0	54	0.0	-80.47	413.22	11.34	-69.13
COC1=CC=C([C@H](C)[NH2+]C(C)CC(C)(C)C2=CC=CC=C2)C=C1C(=O)[O-]	REAL300018556991	0	55	0.0	-74.47	401.65	12.42	-62.05
COC1=CC=C([C@H](C)[NH2+]CC2=CC=CC=C2N(C)C)C=C1C(=O)[O-]	REAL300018556992	0	48	0.0	-72.00	373.85	9.52	-62.48
COC1=CC=C([C@H](C)[NH2+]CC2=CC=CC(C3=CC=CN=C3)=C2)C=C1C(=O)[O-]	REAL300018556993	0	49	0.0	-82.68	391.85	11.16	-71.52
COC1=CC=C([C@H](C)[NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)C=C1C(=O)[O-]	REAL300018556994	0	49	0.0	-84.95	392.04	11.17	-73.78
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C(N3CC[NH+](C)CC3)C=C2)C=C1C(=O)[O-]	REAL300018556995	0	58	1.0	-118.46	434.74	10.61	-107.85
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C(N3CCN(C)CC3)C=C2)C=C1C(=O)[O-]	REAL300018556995	1	57	0.0	-79.77	431.84	8.23	-71.54
COC1=CC=C([C@H](C)[NH2+]CC2=C(N3CCOCC3)N(C)N=C2C)C=C1C(=O)[O-]	REAL300018556996	0	56	0.0	-78.40	426.82	7.05	-71.35
COC1=CC=C([C@H](C)NCC2=C(N3CCOCC3)N(C)N=C2C)C=C1C(=O)[O-]	REAL300018556996	1	55	-1.0	-59.42	424.44	6.35	-53.07
COC1=CC=C([C@H](C)[NH2+]CC2=CC=C(OC3=CN=CC=N3)C=C2)C=C1C(=O)[O-]	REAL300018556997	0	49	0.0	-85.88	403.95	8.01	-77.87
COC1=CC=C([C@H](C)[NH2+]C2CCN(C3=CN=CC=N3)CC2)C=C1C(=O)[O-]	REAL300018556998	0	50	0.0	-82.94	382.25	7.33	-75.61
COC1=CC=C([C@H](C)[NH2+]C2CCN(CC3=CC=CC=N3)CC2)C=C1C(=O)[O-]	REAL300018556999	0	54	0.0	-79.22	409.02	8.42	-70.80
COC1=CC=C([C@H](C)[NH2+]CC2=CN(C3=CC=C(F)C=C3)N=C2)C=C1C(=O)[O-]	REAL300018557000	0	47	0.0	-85.77	387.86	10.80	-74.97
COC1=CC=C([C@H](C)NCC2=CN(C3=CC=C(F)C=C3)N=C2)C=C1C(=O)[O-]	REAL300018557000	1	46	-1.0	-56.87	387.96	9.67	-47.20
CC1=CC=C(C[NH2+]CCCCCCCCCC(=O)[O-])C=C1F	REAL300018560921	0	50	0.0	-77.49	399.22	12.12	-65.37
O=C([O-])CCCCCCCCC[NH2+]CC1=CC(Cl)=CC=C1[N+](=O)[O-]	REAL300018560923	0	49	0.0	-75.63	409.09	12.49	-63.14
CC1(C)CC([NH2+]CCCCCCCCCC(=O)[O-])CC(C)(C)C1	REAL300018560924	0	62	0.0	-71.95	442.44	12.71	-59.24
O=C([O-])CCCCCCCCC[NH2+]C1CCC2=CC(Br)=CC=C2C1	REAL300018560925	0	54	0.0	-78.96	431.11	13.56	-65.40
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CCCCCCCCCC(=O)[O-]	REAL300018560926	0	60	0.0	-76.28	461.38	13.59	-62.69
COC1=CC=C(C[NH2+]CCCCCCCCCC(=O)[O-])C(Cl)=C1OC	REAL300018560927	0	55	0.0	-76.93	447.12	11.19	-65.74
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=C(C2=CC=CS2)C=C1	REAL300018560928	0	54	0.0	-77.34	439.87	14.03	-63.31
O=C([O-])CCCCCCCCC[NH2+]CC1=CC2=CC=CC=C2S1	REAL300018560929	0	50	0.0	-75.49	409.89	12.95	-62.54
CC(C)OC1=CC=C(C[NH2+]CCCCCCCCCC(=O)[O-])C=C1	REAL300018560930	0	57	0.0	-76.21	441.78	12.26	-63.95
CCCCCCCOC1=CC=C(C[NH2+]CCCCCCCCCC(=O)[O-])C=C1	REAL300018560931	0	69	0.0	-76.19	531.36	15.56	-60.63
CC(C[NH2+]CCCCCCCCCC(=O)[O-])CC1=CC=C(C(C)(C)C)C=C1	REAL300018560932	0	68	0.0	-73.96	505.42	15.77	-58.19
CC1=CC(C[NH2+]CCCCCCCCCC(=O)[O-])=CC=C1F	REAL300018560933	0	50	0.0	-79.15	399.23	12.11	-67.04
O=C([O-])CCCCCCCCC[NH2+]CC1=C2NC=CC2=CC=C1	REAL300018560934	0	51	0.0	-76.75	403.87	11.41	-65.34
O=C([O-])CCCCCCCCC[NH2+]CC1=CSC([N+](=O)[O-])=C1	REAL300018560935	0	46	0.0	-89.02	392.56	11.21	-77.81
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=CC=C1N1CCOCC1	REAL300018560936	0	60	0.0	-73.35	457.07	10.97	-62.38
CC(C)CC1=CC=C(C[NH2+]CCCCCCCCCC(=O)[O-])C=C1	REAL300018560937	0	59	0.0	-73.11	453.66	14.09	-59.02
CC1=CC=C(C2=CC=CC(C[NH2+]CCCCCCCCCC(=O)[O-])=C2)C=C1	REAL300018560938	0	60	0.0	-77.05	468.13	15.49	-61.56
CC1=CC(C)=CC(C[NH2+]CCCCCCCCCC(=O)[O-])=C1	REAL300018560939	0	53	0.0	-73.57	415.32	12.73	-60.84
COC1=CC=C(Br)C(C[NH2+]CCCCCCCCCC(=O)[O-])=C1	REAL300018560940	0	51	0.0	-70.26	417.40	11.29	-58.97
COC1=CC=C(C[NH2+]CCCCCCCCCC(=O)[O-])C=C1[N+](=O)[O-]	REAL300018560941	0	53	0.0	-91.36	428.03	12.14	-79.22
O=C([O-])CCCCCCCCC[NH2+]CC1=CC(Cl)=CC(Cl)=C1	REAL300018560942	0	47	0.0	-79.13	405.97	12.42	-66.71
CC1=CC=CC(C)=C1C[NH2+]CCCCCCCCCC(=O)[O-]	REAL300018560943	0	53	0.0	-73.05	405.66	12.48	-60.57
CC1=CC=CC=C1C1=CC=CC(C[NH2+]CCCCCCCCCC(=O)[O-])=C1	REAL300018560944	0	60	0.0	-76.22	468.57	15.49	-60.73
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=CC(OC(F)F)=C1	REAL300018560945	0	51	0.0	-78.82	411.77	10.99	-67.83
CCOC1=CC=C(C[NH2+]CCCCCCCCCC(=O)[O-])C=C1OCC	REAL300018560946	0	61	0.0	-80.50	474.96	12.45	-68.05
CC(C)C1CCC([NH2+]CCCCCCCCCC(=O)[O-])CC1	REAL300018560947	0	59	0.0	-70.08	420.84	12.74	-57.34
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300018560948	0	50	0.0	-84.10	424.40	12.82	-71.28
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=C(F)C=C1Br	REAL300018560949	0	47	0.0	-74.85	395.20	12.03	-62.82
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=C2OC(F)(F)OC2=C1	REAL300018560950	0	50	0.0	-85.57	412.11	10.51	-75.06
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=NC2=CC=CC=C12	REAL300018560951	0	52	0.0	-82.99	408.95	11.67	-71.32
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=CC(OC(F)(F)F)=C1	REAL300018560952	0	51	0.0	-78.70	418.51	11.20	-67.50
CS(=O)(=O)C1=CC=C(C[NH2+]CCCCCCCCCC(=O)[O-])C=C1	REAL300018560953	0	53	0.0	-86.34	433.19	8.93	-77.41
COC1=CC=CC=C1C1=CC=C(C[NH2+]CCCCCCCCCC(=O)[O-])C=C1	REAL300018560954	0	61	0.0	-77.08	480.72	14.47	-62.61
CC(CCOCC1=CC=CC=C1)[NH2+]CCCCCCCCCC(=O)[O-]	REAL300018560955	0	60	0.0	-73.56	463.50	12.82	-60.74
O=C([O-])CCCCCCCCC[NH2+]C1CC(C2=CC=C(Cl)C=C2)C1	REAL300018560956	0	54	0.0	-77.50	432.96	13.71	-63.79
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1	REAL300018560957	0	57	0.0	-77.82	463.45	15.34	-62.48
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1	REAL300018560958	0	57	0.0	-78.68	463.45	15.33	-63.35
COC1=CC=C(C[NH2+]CCCCCCCCCC(=O)[O-])C2=CC=CC=C12	REAL300018560959	0	57	0.0	-78.65	441.83	12.90	-65.75
CCC1=CC=C(C[NH2+]CCCCCCCCCC(=O)[O-])S1	REAL300018560960	0	50	0.0	-72.04	406.10	12.09	-59.95
CN1C2=CC=CC=C2N=C1C[NH2+]CCCCCCCCCC(=O)[O-]	REAL300018560961	0	53	0.0	-80.40	418.92	11.75	-68.65
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=C2OCCC2=C1	REAL300018560962	0	52	0.0	-78.21	408.40	11.24	-66.97
O=C([O-])CCCCCCCCC[NH2+]CC1=CSC(Br)=C1	REAL300018560963	0	44	0.0	-76.84	384.16	11.08	-65.76
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=CC=C1OCC1=CC=NC=C1	REAL300018560964	0	60	0.0	-73.37	477.24	12.99	-60.38
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=CC=C1OCC1=CC=CN=C1	REAL300018560965	0	60	0.0	-72.80	477.20	12.98	-59.82
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=C(N2CCCC2)N=C1	REAL300018560966	0	58	0.0	-78.38	446.43	11.32	-67.06
CS(=O)(=O)NC1=CC=CC(C[NH2+]CCCCCCCCCC(=O)[O-])=C1	REAL300018560967	0	55	0.0	-89.60	449.81	8.02	-81.58
O=C([O-])CCCCCCCCC[NH2+]CC1=C2C=CNC2=CC=C1	REAL300018560968	0	51	0.0	-72.88	403.68	11.43	-61.45
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=C2C=CNC2=C1	REAL300018560969	0	51	0.0	-76.83	403.88	11.43	-65.40
CC(CC1=CC=CS1)[NH2+]CCCCCCCCCC(=O)[O-]	REAL300018560970	0	50	0.0	-67.95	397.63	11.87	-56.08
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=CC2=C1OC(F)(F)O2	REAL300018560971	0	50	0.0	-78.14	412.07	10.50	-67.64
CC1=CC(F)=CC=C1C[NH2+]CCCCCCCCCC(=O)[O-]	REAL300018560972	0	50	0.0	-78.27	393.69	12.11	-66.16
CC1(C)CCC2=CC(C[NH2+]CCCCCCCCCC(=O)[O-])=CC=C2O1	REAL300018560973	0	61	0.0	-76.65	463.13	13.23	-63.42
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CCCCCCCCCC(=O)[O-]	REAL300018560974	0	62	0.0	-72.11	452.01	14.35	-57.76
CN(C)C1=CC=CC=C1C[NH2+]CCCCCCCCCC(=O)[O-]	REAL300018560975	0	55	0.0	-69.64	425.07	11.42	-58.22
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1	REAL300018560976	0	56	0.0	-78.66	441.74	13.05	-65.61
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1	REAL300018560977	0	56	0.0	-80.70	441.92	13.06	-67.64
C[NH+]1CCN(C2=CC=C(C[NH2+]CCCCCCCCCC(=O)[O-])C=C2)CC1	REAL300018560978	0	65	1.0	-112.82	484.63	12.50	-100.32
CN1CCN(C2=CC=C(C[NH2+]CCCCCCCCCC(=O)[O-])C=C2)CC1	REAL300018560978	1	64	0.0	-75.16	481.73	10.11	-65.05
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]CCCCCCCCCC(=O)[O-]	REAL300018560979	0	63	0.0	-75.52	476.72	8.95	-66.57
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1	REAL300018560980	0	56	0.0	-81.63	453.84	9.90	-71.73
O=C([O-])CCCCCCCCC[NH2+]C1CCN(C2=CN=CC=N2)CC1	REAL300018560981	0	57	0.0	-78.45	432.40	9.24	-69.21
O=C([O-])CCCCCCCCC[NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1	REAL300018560982	0	62	0.0	-73.68	480.49	12.32	-61.36
O=C([O-])CCCCCCCCC[NH2+]C1CCN(CC2=CC=CC=C2Cl)CC1	REAL300018560983	0	62	0.0	-72.81	480.14	12.42	-60.39
O=C([O-])CCCCCCCCC[NH2+]C1CCN(CC2=CC=CC=N2)CC1	REAL300018560984	0	61	0.0	-74.82	460.10	10.14	-64.68
O=C([O-])CCCCCCCCC[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1	REAL300018560985	0	54	0.0	-81.89	437.75	12.69	-69.20
O=C([O-])CCCCCCCCC[NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1	REAL300018560986	0	54	0.0	-81.26	448.07	13.14	-68.12
CC(C)(C)N1C=C(C[NH2+]CCCCCCCCCC(=O)[O-])C=N1	REAL300018560987	0	56	0.0	-75.79	435.27	11.23	-64.56
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=C(OCC(F)(F)F)C=C1	REAL300018560988	0	54	0.0	-79.72	443.44	12.10	-67.62
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300018560989	0	67	1.0	-111.91	504.30	14.38	-97.53
O=C([O-])CCCCCCCCC[NH2+]CC1=CC(Cl)=CC=C1OC(F)F	REAL300018560990	0	51	0.0	-76.80	427.14	11.56	-65.24
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1	REAL300018560991	0	54	0.0	-76.33	457.09	14.70	-61.63
O=C([O-])CCCCCCCCC[NH2+]CC1=CNN=C1C1=CC=C2OCOC2=C1	REAL300018560992	0	57	0.0	-83.13	454.54	9.93	-73.20
COC1=CC=CC(C2=NNC=C2C[NH2+]CCCCCCCCCC(=O)[O-])=C1	REAL300018560993	0	58	0.0	-79.55	457.96	10.56	-68.99
O=C([O-])CCCCCCCCC[NH2+]CC1=CN=C(N2CCCC2)N=C1	REAL300018560994	0	57	0.0	-82.12	441.53	11.29	-70.83
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1	REAL300018560995	0	60	0.0	-80.15	478.65	12.93	-67.22
O=C([O-])CCCCCCCCC[NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1	REAL300018560996	0	60	0.0	-77.98	476.54	12.99	-64.99
C[NH+](C)CCOC1=CC=C(C[NH2+]CCCCCCCCCC(=O)[O-])C=C1	REAL300018560997	0	63	1.0	-112.58	480.75	13.09	-99.49
CC(C)C1=NN(C)C=C1C[NH2+]CCCCCCCCCC(=O)[O-]	REAL300018560998	0	56	0.0	-77.80	437.72	11.05	-66.75
COCCOC1=CC=CC(C[NH2+]CCCCCCCCCC(=O)[O-])=C1	REAL300018560999	0	58	0.0	-76.22	457.49	10.90	-65.32
COC1=CC=C(C[NH2+]CCCCCCCCCC(=O)[O-])C=C1Cl	REAL300018561000	0	51	0.0	-79.60	418.04	11.26	-68.34
CC1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=C1F	REAL300018562204	0	35	-1.0	-48.46	316.05	9.66	-38.80
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCCCC1(C)C	REAL300018562205	0	41	-1.0	-50.13	319.50	9.65	-40.48
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC(Cl)=CC=C1[N+](=O)[O-]	REAL300018562207	0	34	-1.0	-52.79	327.79	10.14	-42.65
CC(C)=CCCC(C)NC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562208	0	41	-1.0	-49.17	341.59	10.25	-38.92
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC(C)(C)C	REAL300018562209	0	34	-1.0	-48.36	286.80	8.12	-40.24
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC(C)(C)CC(C)(C)C1	REAL300018562210	0	47	-1.0	-50.72	361.59	10.46	-40.26
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC2=CC=CC=C2S1	REAL300018562211	0	35	-1.0	-49.13	326.72	10.49	-38.64
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(OC(C)C)C=C1	REAL300018562212	0	42	-1.0	-48.74	358.61	9.80	-38.94
CC1=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=CC=C1F	REAL300018562213	0	35	-1.0	-47.42	316.07	9.65	-37.77
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC(C)CCC1C	REAL300018562214	0	41	-1.0	-50.48	330.36	9.90	-40.58
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=C2NC=CC2=CC=C1	REAL300018562215	0	36	-1.0	-49.25	320.69	8.96	-40.29
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CSC([N+](=O)[O-])=C1	REAL300018562216	0	31	-1.0	-50.22	309.38	8.74	-41.48
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC(C)CC(C)C1	REAL300018562217	0	41	-1.0	-50.15	331.84	9.75	-40.40
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(CC(C)C)C=C1	REAL300018562218	0	44	-1.0	-48.04	370.47	11.64	-36.40
CC1=CC(C)=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562219	0	38	-1.0	-48.44	332.15	10.28	-38.16
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=C1[N+](=O)[O-]	REAL300018562220	0	38	-1.0	-54.34	344.87	9.69	-44.65
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC(Cl)=CC(Cl)=C1	REAL300018562221	0	32	-1.0	-46.34	322.80	9.97	-36.37
CC1=CC=CC(C)=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562222	0	38	-1.0	-48.37	323.95	10.00	-38.37
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC(OC(F)F)=C1	REAL300018562223	0	36	-1.0	-50.29	328.59	8.53	-41.76
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NC=CS1	REAL300018562224	0	28	-1.0	-49.02	274.12	6.09	-42.93
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC(C(C)C)CC1	REAL300018562225	0	44	-1.0	-49.01	341.64	10.55	-38.46
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=CN=C1	REAL300018562226	0	30	-1.0	-48.07	278.96	6.97	-41.10
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=NC2=CC=CC=C12	REAL300018562227	0	37	-1.0	-49.38	327.49	9.19	-40.19
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(S(C)(=O)=O)C=C1	REAL300018562228	0	38	-1.0	-54.94	350.02	6.48	-48.46
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCCC1C	REAL300018562229	0	35	-1.0	-49.35	288.86	8.94	-40.41
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)CCOCC1=CC=CC=C1	REAL300018562230	0	45	-1.0	-50.17	384.55	10.61	-39.56
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC(C2=CC=C(Cl)C=C2)C1	REAL300018562231	0	39	-1.0	-49.17	349.35	11.36	-37.81
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCOCC1	REAL300018562232	0	33	-1.0	-48.73	281.20	6.13	-42.60
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)CCCC(C)C	REAL300018562233	0	43	-1.0	-49.23	351.18	10.38	-38.85
CCCCC(CC)NC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562234	0	40	-1.0	-49.73	323.28	9.44	-40.29
CCC1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)S1	REAL300018562235	0	35	-1.0	-47.92	322.92	9.63	-38.29
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CCCOC1	REAL300018562236	0	34	-1.0	-48.27	296.34	6.77	-41.50
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NC2=CC=CC=C2N1C	REAL300018562237	0	38	-1.0	-51.63	336.59	9.30	-42.33
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C2OCCC2=C1	REAL300018562238	0	37	-1.0	-49.23	325.24	8.79	-40.44
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(N2CCCC2)N=C1	REAL300018562239	0	43	-1.0	-48.88	363.26	8.86	-40.02
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300018562239	1	44	0.0	-63.63	365.75	9.00	-54.63
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=CS1	REAL300018562240	0	28	-1.0	-48.29	274.08	6.20	-42.09
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=C2C=CNC2=CC=C1	REAL300018562241	0	36	-1.0	-51.96	320.51	8.97	-42.99
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=CN1C	REAL300018562242	0	32	-1.0	-50.22	289.47	8.08	-42.14
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C2C=CNC2=C1	REAL300018562243	0	36	-1.0	-50.81	320.69	8.98	-41.83
CC1=NN(C)C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562244	0	35	-1.0	-48.25	311.89	7.09	-41.16
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)CC1=CC=CS1	REAL300018562245	0	35	-1.0	-49.77	319.81	9.58	-40.19
CC1=CC(F)=CC=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562246	0	35	-1.0	-47.20	312.88	9.75	-37.45
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)CC(C)(C)C1=CC=CC=C1	REAL300018562247	0	47	-1.0	-50.00	371.93	12.45	-37.55
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC=C1N(C)C	REAL300018562248	0	40	-1.0	-49.83	342.83	8.79	-41.04
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC(C2=CC=CN=C2)=C1	REAL300018562249	0	41	-1.0	-52.36	358.58	10.60	-41.76
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC(C2=CC=NC=C2)=C1	REAL300018562250	0	41	-1.0	-50.89	358.75	10.61	-40.28
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CSC=N1	REAL300018562251	0	28	-1.0	-50.08	273.94	5.94	-44.14
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCN(C2=CN=CC=N2)CC1	REAL300018562252	0	42	-1.0	-52.24	351.16	6.98	-45.26
CC1=NNC(C)=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562253	0	35	-1.0	-49.56	309.89	6.49	-43.07
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN(C(C)(C)C)N=C1	REAL300018562254	0	41	-1.0	-50.32	352.09	8.76	-41.56
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=NN1C	REAL300018562255	0	32	-1.0	-47.97	289.95	6.50	-41.47
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=C(N2CCCC2)N=C1	REAL300018562256	0	42	-1.0	-49.22	358.35	8.83	-40.39
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN(C)N=C1C(C)C	REAL300018562257	0	41	-1.0	-50.49	354.56	8.59	-41.90
COCCOC1=CC=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562258	0	43	-1.0	-52.47	374.32	8.45	-44.02
COC1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=C1Cl	REAL300018562259	0	36	-1.0	-49.43	334.86	8.80	-40.63
COC1=NC=CC=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562260	0	35	-1.0	-51.16	315.36	5.71	-45.45
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC2=NC=CC=C12	REAL300018562261	0	37	-1.0	-49.66	327.25	9.18	-40.48
CC1=NC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)S1	REAL300018562262	0	31	-1.0	-48.47	296.03	6.92	-41.55
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC2=C1OCCO2	REAL300018562263	0	38	-1.0	-51.66	332.69	8.14	-43.52
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC2=C1OCCCO2	REAL300018562264	0	41	-1.0	-53.12	351.25	8.92	-44.20
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC(C2=CC=CC(Cl)=C2)C1	REAL300018562265	0	39	-1.0	-50.79	349.15	11.39	-39.40
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC(C2=CC=CC=C2Cl)C1	REAL300018562266	0	39	-1.0	-48.58	346.12	11.28	-37.30
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=C(C2=CC=CC=C2)N=C1	REAL300018562267	0	40	-1.0	-49.98	358.49	10.25	-39.73
CCCOC1=CC=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562268	0	42	-1.0	-49.61	362.19	9.98	-39.63
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)CN1C=NC=N1	REAL300018562269	0	34	-1.0	-59.40	305.55	9.08	-50.32
C#CCCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=C1	REAL300018562270	0	41	-1.0	-49.47	367.97	10.50	-38.97
CC1=C2C=C(CNC3=CC(C(=O)[O-])=CC(Br)=C3C)C=NC2=NN1	REAL300018562271	0	37	-1.0	-56.04	332.40	7.48	-48.56
CC1=NC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=N1	REAL300018562272	0	33	-1.0	-48.35	300.80	6.94	-41.41
CCC1=NC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)S1	REAL300018562273	0	34	-1.0	-48.24	317.52	7.67	-40.57
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC=C1N1C=NC=N1	REAL300018562274	0	38	-1.0	-56.64	335.71	11.97	-44.67
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=C2C=CC=CN12	REAL300018562275	0	35	-1.0	-51.31	316.17	9.38	-41.93
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=C(N(C)C)S1	REAL300018562276	0	36	-1.0	-50.11	330.66	7.95	-42.16
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC(OC(C)C)=C1	REAL300018562277	0	42	-1.0	-49.81	358.62	9.80	-40.01
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CSC(C(C)C)=N1	REAL300018562278	0	37	-1.0	-49.84	337.10	7.98	-41.86
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CSC(C2CC2)=N1	REAL300018562279	0	35	-1.0	-50.26	325.78	8.16	-42.10
CCC1=NC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=CS1	REAL300018562280	0	34	-1.0	-49.83	317.38	7.41	-42.42
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)CCC1=CC=CC(F)=C1	REAL300018562281	0	41	-1.0	-51.63	357.01	11.39	-40.24
CC1=CC=CC(CCC(C)NC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562282	0	44	-1.0	-50.13	372.00	11.99	-38.14
CC1=CC=C(CCC(C)NC2=CC(C(=O)[O-])=CC(Br)=C2C)C=C1	REAL300018562283	0	44	-1.0	-50.10	372.03	12.00	-38.10
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC(F)(F)CC1	REAL300018562284	0	35	-1.0	-48.32	301.29	8.66	-39.66
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC[NH+](CC2CC2)CC1	REAL300018562285	0	45	0.0	-68.04	358.22	10.58	-57.46
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CSC(C(C)(C)C)=N1	REAL300018562286	0	40	-1.0	-49.93	356.04	8.48	-41.45
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC2=NC=CN=C2C=C1	REAL300018562287	0	36	-1.0	-52.34	325.39	7.37	-44.97
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN2C=C(Cl)C=CC2=N1	REAL300018562288	0	35	-1.0	-51.89	333.03	9.97	-41.92
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=C(C(C)(C)C)S1	REAL300018562289	0	40	-1.0	-48.13	356.17	8.74	-39.39
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC[NH+](CC(C)C)CC1	REAL300018562290	0	47	0.0	-67.24	365.50	10.47	-56.77
CC1=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C(C)S1	REAL300018562291	0	35	-1.0	-47.69	320.83	9.45	-38.24
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)C1CCCC1	REAL300018562292	0	38	-1.0	-48.85	305.48	9.08	-39.77
C#CCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=C1	REAL300018562293	0	38	-1.0	-50.52	346.47	9.73	-40.79
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC[NH+](C(C)(C)C)CC1	REAL300018562294	0	47	0.0	-64.36	356.04	9.79	-54.57
COC1=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=CC=C1SC	REAL300018562295	0	40	-1.0	-49.84	358.25	9.30	-40.54
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC(C2=CC=CC=C2)=NN1	REAL300018562296	0	39	-1.0	-49.09	348.73	8.87	-40.22
C=CCCC(CC)NC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562297	0	38	-1.0	-49.38	314.59	9.22	-40.16
CCN1C=CN=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562298	0	35	-1.0	-50.67	310.47	8.26	-42.41
CCOCC(C)NC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562299	0	35	-1.0	-47.94	302.26	6.81	-41.13
CCCC(CC1=CC=CC=C1)NC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562300	0	44	-1.0	-52.39	360.22	11.65	-40.74
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C=CCC(C)C(C)NC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562303	0	38	-1.0	-48.62	313.92	9.09	-39.53
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCCC1CCC(C)C	REAL300018562304	0	47	-1.0	-49.15	369.47	11.70	-37.45
CCCCC1CCCC1NC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562305	0	44	-1.0	-49.67	356.66	10.89	-38.78
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CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NN(C)C=C1	REAL300018562307	0	32	-1.0	-52.44	292.20	6.65	-45.79
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NNC2=CC=CC=C21	REAL300018562308	0	35	-1.0	-50.10	316.42	7.57	-42.53
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=C2C=CC=CC2=NN1	REAL300018562308	1	35	-1.0	-48.86	316.22	7.56	-41.30
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(N(C)C)C(F)=C1	REAL300018562309	0	40	-1.0	-48.87	350.42	8.50	-40.37
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NC=CN1CC(F)(F)F	REAL300018562310	0	35	-1.0	-51.47	322.93	9.03	-42.44
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C2OC(C)(C)CC2=C1	REAL300018562311	0	43	-1.0	-49.22	366.75	10.20	-39.02
CC1=NSC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562312	0	31	-1.0	-48.02	295.89	7.37	-40.65
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=COC(C2=CC=CC=C2)=N1	REAL300018562313	0	38	-1.0	-51.84	345.99	7.38	-44.46
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)CC1=CSC=C1	REAL300018562314	0	35	-1.0	-50.65	318.46	9.49	-41.16
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1CCCCCCC1	REAL300018562315	0	44	-1.0	-48.18	333.67	10.11	-38.07
CC1=CSC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=N1	REAL300018562316	0	31	-1.0	-49.10	295.92	6.68	-42.42
CC1=NC=CC=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562317	0	34	-1.0	-48.69	301.54	7.86	-40.83
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)CSC(C)(C)C	REAL300018562318	0	41	-1.0	-50.56	348.92	9.97	-40.59
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=C(N(C)C)N1C	REAL300018562319	0	40	-1.0	-48.92	347.98	8.02	-40.90
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NC(C2=CC=CC=C2)=CN1	REAL300018562320	0	39	-1.0	-53.02	348.25	9.24	-43.78
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)COC(C)C	REAL300018562321	0	38	-1.0	-47.86	322.53	7.56	-40.30
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(OCC(C)C)C=C1	REAL300018562322	0	45	-1.0	-48.45	382.29	10.68	-37.77
COCCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=C1	REAL300018562323	0	43	-1.0	-51.11	374.31	8.45	-42.66
COCC(CC(C)C)NC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562324	0	41	-1.0	-49.00	336.76	7.74	-41.26
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCCOC1	REAL300018562325	0	33	-1.0	-52.29	281.15	6.16	-46.13
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1CCCC(C)(C)C1	REAL300018562326	0	44	-1.0	-48.36	345.40	10.22	-38.14
CC1=CC(N(C)C)=CC=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562327	0	43	-1.0	-49.46	357.56	10.05	-39.41
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCCC1(C)C	REAL300018562328	0	38	-1.0	-49.66	308.49	9.44	-40.22
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C2CCCC2=C1	REAL300018562329	0	39	-1.0	-48.65	334.85	10.86	-37.79
CC1=CC=CC=C1CC(C)NC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562330	0	41	-1.0	-51.35	345.46	11.03	-40.32
CC1=CC=CC(CC(C)NC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562331	0	41	-1.0	-51.45	349.02	11.24	-40.21
COC1=CC2=C(C=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C)OCO2	REAL300018562332	0	39	-1.0	-51.16	343.82	6.94	-44.22
COC1=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)SC=C1	REAL300018562333	0	33	-1.0	-51.56	309.46	7.35	-44.21
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC(OCC(C)C)=C1	REAL300018562334	0	45	-1.0	-49.59	382.30	10.68	-38.91
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(F)C2=CC=CC=C12	REAL300018562335	0	38	-1.0	-48.05	337.72	11.10	-36.95
CC1=C(Br)C=C(C(=O)[O-])C=C1NCCC1CCOCC1	REAL300018562336	0	39	-1.0	-49.38	322.74	7.51	-41.87
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1CCSCC1	REAL300018562337	0	36	-1.0	-48.92	311.17	9.06	-39.86
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC=C1OCC(C)C	REAL300018562338	0	45	-1.0	-51.32	381.23	10.71	-40.61
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1CCCCCC1	REAL300018562339	0	41	-1.0	-48.26	322.84	9.83	-38.43
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC2=C1OC(C)(C)C2	REAL300018562340	0	43	-1.0	-52.43	366.54	10.17	-42.26
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=C(Cl)C=NC=C1Cl	REAL300018562341	0	31	-1.0	-47.94	312.78	8.00	-39.94
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NC2=C(CCCC2)S1	REAL300018562342	0	38	-1.0	-49.51	337.85	8.69	-40.82
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=NC=C1Cl	REAL300018562343	0	31	-1.0	-48.34	299.07	7.60	-40.74
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC(C)(C)N1CCOCC1	REAL300018562344	0	44	-1.0	-48.59	344.99	5.79	-42.80
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC(C)(C)[NH+]1CCOCC1	REAL300018562344	1	45	0.0	-67.08	344.57	7.77	-59.31
CCC(NC1=CC(C(=O)[O-])=CC(Br)=C1C)C1CCCC1	REAL300018562345	0	41	-1.0	-49.18	319.48	9.85	-39.33
CC1=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=NN1C	REAL300018562346	0	35	-1.0	-52.39	311.69	7.11	-45.28
CCC1=NC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=N1	REAL300018562347	0	36	-1.0	-48.23	322.29	7.55	-40.68
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC(N2C=CC=N2)=C1	REAL300018562348	0	39	-1.0	-54.85	347.75	10.15	-44.70
CC1=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=NO1	REAL300018562349	0	31	-1.0	-50.13	286.26	7.08	-43.05
CCN1C=NC=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562350	0	35	-1.0	-49.85	309.92	9.12	-40.73
CC1=NC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)N1C	REAL300018562351	0	35	-1.0	-50.41	309.01	7.87	-42.54
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC2=CC=NC=C2C=C1	REAL300018562352	0	37	-1.0	-49.95	330.33	9.43	-40.52
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC2=NNC=C21	REAL300018562353	0	35	-1.0	-50.47	315.45	7.66	-42.81
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC2=CNN=C21	REAL300018562354	0	35	-1.0	-57.63	315.60	7.64	-49.99
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=C2CCCN12	REAL300018562355	0	36	-1.0	-51.84	315.34	8.53	-43.31
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCN(S(C)(=O)=O)CC1	REAL300018562356	0	40	-1.0	-58.46	345.09	4.95	-53.51
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(F)C=N1	REAL300018562357	0	31	-1.0	-48.68	290.71	7.19	-41.49
CC1=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)SC=N1	REAL300018562358	0	31	-1.0	-48.23	293.63	6.70	-41.53
COC1=CC(F)=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562359	0	36	-1.0	-48.44	325.25	8.32	-40.12
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)CC1=CN=CC=N1	REAL300018562360	0	36	-1.0	-53.64	316.57	7.39	-46.25
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=C(C(C)(C)C)N=C1	REAL300018562361	0	42	-1.0	-48.16	360.96	8.92	-39.24
CC1=NOC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562362	0	31	-1.0	-48.20	286.26	7.13	-41.07
CC1=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=CO1	REAL300018562363	0	32	-1.0	-49.02	291.17	7.70	-41.32
CC1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C(Cl)=C1	REAL300018562364	0	35	-1.0	-49.34	325.14	10.04	-39.30
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C([N+](=O)[O-])C(Cl)=C1	REAL300018562365	0	34	-1.0	-49.35	330.02	10.00	-39.35
CC1=C(Br)C=C(C(=O)[O-])C=C1NCCC1=CC=CC(Cl)=C1	REAL300018562366	0	35	-1.0	-50.70	327.56	10.24	-40.46
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NOC=C1	REAL300018562367	0	28	-1.0	-50.89	264.31	6.26	-44.63
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCCC1C1=CC=CC=C1	REAL300018562368	0	42	-1.0	-51.51	349.59	11.45	-40.06
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(F)C2=CC=CN=C12	REAL300018562369	0	37	-1.0	-51.81	335.04	9.48	-42.33
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC(F)=CC2=CC=CN=C21	REAL300018562370	0	37	-1.0	-52.81	335.83	9.51	-43.30
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(S(C)=O)C=C1	REAL300018562371	0	37	-1.0	-58.61	341.54	7.55	-51.06
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C([N+](=O)[O-])C=C1Cl	REAL300018562372	0	34	-1.0	-48.86	331.95	10.04	-38.82
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CN1CCC(C)C	REAL300018562373	0	45	-1.0	-48.58	374.80	11.49	-37.09
CCC1CC(NC2=CC(C(=O)[O-])=CC(Br)=C2C)CCO1	REAL300018562374	0	39	-1.0	-48.72	323.26	7.73	-40.99
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCOC(C(C)C)C1	REAL300018562375	0	42	-1.0	-48.60	340.16	8.26	-40.34
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C2CCCCC2=C1	REAL300018562376	0	42	-1.0	-48.50	352.03	11.45	-37.05
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC(C2CCCCC2)CC1	REAL300018562377	0	51	-1.0	-50.18	387.71	12.14	-38.04
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)CC(C)CC(C)C	REAL300018562378	0	46	-1.0	-49.52	364.74	10.76	-38.76
CCC1CCC1NC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562379	0	35	-1.0	-48.55	294.64	8.94	-39.61
CC1=CC=C(C(C)CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=C1	REAL300018562380	0	41	-1.0	-50.48	347.83	10.97	-39.51
COCC1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)O1	REAL300018562381	0	36	-1.0	-50.36	325.66	6.97	-43.39
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC(OC(C)(C)C)=C1	REAL300018562382	0	45	-1.0	-50.17	369.73	10.08	-40.09
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC(C)C1CCCCC1	REAL300018562383	0	44	-1.0	-48.87	346.26	10.43	-38.44
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(S(N)(=O)=O)C=C1	REAL300018562384	0	37	-1.0	-53.68	343.51	3.92	-49.76
CCC(CC)(CC)CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562385	0	43	-1.0	-48.94	329.48	9.55	-39.39
CC1=CN=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)O1	REAL300018562386	0	31	-1.0	-49.48	286.74	4.50	-44.98
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC2=CC=CC(Cl)=C2C1	REAL300018562387	0	39	-1.0	-54.25	342.33	11.08	-43.17
CC1=CNC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=N1	REAL300018562388	0	32	-1.0	-50.93	290.68	6.26	-44.67
CCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C(C)=C1	REAL300018562389	0	42	-1.0	-48.64	357.82	9.90	-38.74
COC1=CC(C)=CC=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562390	0	39	-1.0	-51.14	339.17	8.96	-42.18
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1CCC2=CC=CC=C2C1	REAL300018562391	0	42	-1.0	-49.06	349.83	11.43	-37.63
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC(C2=CC=C(F)C=C2)C1	REAL300018562392	0	42	-1.0	-49.69	357.23	11.53	-38.16
CC1=NC(C)=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)O1	REAL300018562393	0	34	-1.0	-49.06	307.37	5.10	-43.96
COCC1=CSC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562394	0	36	-1.0	-49.30	334.86	7.77	-41.53
CCCC1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)S1	REAL300018562395	0	38	-1.0	-47.79	344.42	10.40	-37.39
CC1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)N=C1	REAL300018562396	0	34	-1.0	-50.51	305.75	7.77	-42.74
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=NS1	REAL300018562397	0	28	-1.0	-48.07	274.13	6.78	-41.29
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NC=CN1C(C)C	REAL300018562398	0	38	-1.0	-50.34	330.20	8.73	-41.61
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC([N+](=O)[O-])=C1C	REAL300018562399	0	37	-1.0	-50.42	329.13	10.17	-40.25
COC1=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=CC=C1Cl	REAL300018562400	0	36	-1.0	-48.18	334.87	8.80	-39.38
CC1=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=CS1	REAL300018562401	0	32	-1.0	-47.70	301.20	8.69	-39.01
COC1=CC=CC(C)=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562402	0	39	-1.0	-51.41	334.50	8.83	-42.58
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=C2OC=CC2=CC=C1	REAL300018562403	0	35	-1.0	-52.00	316.68	9.28	-42.72
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NN(C2=CC=CC=C2)C=C1	REAL300018562404	0	39	-1.0	-53.21	348.22	10.06	-43.15
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=C(C(F)(F)F)S1	REAL300018562405	0	31	-1.0	-46.69	315.40	7.37	-39.32
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CSCC1C	REAL300018562406	0	33	-1.0	-48.70	293.42	8.31	-40.39
CCC1=NN(C)C=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562407	0	38	-1.0	-50.60	334.95	8.05	-42.55
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NN2CCCCC2=C1	REAL300018562408	0	39	-1.0	-52.24	333.93	8.27	-43.97
CCC1=CC=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562409	0	38	-1.0	-48.36	332.22	10.39	-37.97
COC1=NC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)S1	REAL300018562410	0	32	-1.0	-48.01	306.84	4.58	-43.43
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC2=CC=C(Cl)C=C2C1	REAL300018562411	0	36	-1.0	-48.97	328.56	10.68	-38.29
CC1=NC=CN=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562412	0	33	-1.0	-50.06	296.30	5.74	-44.32
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC2(CC2)CC1	REAL300018562413	0	39	-1.0	-49.78	321.96	9.84	-39.94
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC2=C(C=N1)OCCO2	REAL300018562414	0	37	-1.0	-51.32	328.76	6.30	-45.02
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=C2C=CC(Cl)=CN12	REAL300018562415	0	35	-1.0	-49.10	332.89	9.88	-39.22
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1C[C@@H]2CC[C@@H](C2)C1	REAL300018562416	0	39	-1.0	-51.31	306.88	9.30	-42.01
CC1=CC=CN2C(CNC3=CC(C(=O)[O-])=CC(Br)=C3C)=CN=C12	REAL300018562417	0	38	-1.0	-51.29	337.62	9.97	-41.32
CCN1N=CN=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562418	0	34	-1.0	-48.25	307.30	8.05	-40.20
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=C(Cl)N1C	REAL300018562419	0	32	-1.0	-47.88	305.66	7.81	-40.07
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC(C(F)(F)F)=NN1	REAL300018562420	0	32	-1.0	-47.02	310.39	6.28	-40.74
CC1=CN=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)N1C	REAL300018562421	0	35	-1.0	-51.00	309.65	7.77	-43.23
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC2=C(F)C=CC=C2N1	REAL300018562422	0	36	-1.0	-49.88	327.72	8.95	-40.93
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC2=CC=C(F)C=C2N1	REAL300018562423	0	36	-1.0	-47.72	327.62	8.95	-38.77
CCOC1=CC=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=N1	REAL300018562424	0	38	-1.0	-50.18	338.36	6.53	-43.65
CC1=C(Cl)C=CC=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562425	0	35	-1.0	-47.60	320.52	10.11	-37.49
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC2=CC=NC=C2S1	REAL300018562426	0	34	-1.0	-48.69	321.45	8.70	-39.99
CC1=CC=CC2=NC=C(CNC3=CC(C(=O)[O-])=CC(Br)=C3C)N21	REAL300018562427	0	38	-1.0	-51.09	329.29	9.86	-41.23
CCC(NC1=CC(C(=O)[O-])=CC(Br)=C1C)C1CC1(C)C	REAL300018562428	0	41	-1.0	-49.82	328.23	10.17	-39.65
C=CCCCCCC(C)NC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562429	0	44	-1.0	-49.51	367.93	11.21	-38.30
C=CCCCCC(C)NC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562430	0	41	-1.0	-49.51	346.43	10.43	-39.08
CC1=CC(Cl)=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562431	0	35	-1.0	-47.65	327.48	10.12	-37.53
COCC1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=C1	REAL300018562432	0	39	-1.0	-49.60	344.39	8.69	-40.91
COCC(CC(C)(C)C)NC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562433	0	44	-1.0	-47.95	352.76	8.96	-38.99
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC2=CC=CC(F)=C2N=C1	REAL300018562434	0	37	-1.0	-52.39	336.75	9.39	-43.00
CC1=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=CC2=CC=CN=C12	REAL300018562435	0	40	-1.0	-50.68	350.57	10.15	-40.53
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCCC(C(C)C)C1	REAL300018562436	0	44	-1.0	-49.89	346.02	10.26	-39.63
CC1=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)SN=N1	REAL300018562437	0	30	-1.0	-47.28	288.51	6.11	-41.17
CCCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=C1C	REAL300018562438	0	45	-1.0	-48.55	382.28	10.73	-37.82
COC1=C(C)C=NC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1C	REAL300018562439	0	41	-1.0	-50.61	353.96	7.81	-42.80
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCCCC12CCCC2	REAL300018562440	0	45	-1.0	-50.22	343.11	11.04	-39.18
CCC1CCCC(NC2=CC(C(=O)[O-])=CC(Br)=C2C)C1	REAL300018562441	0	41	-1.0	-48.80	324.82	10.10	-38.70
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC(F)=C1N	REAL300018562442	0	34	-1.0	-47.54	306.69	6.98	-40.56
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(C(F)F)C=C1	REAL300018562443	0	35	-1.0	-48.49	321.51	9.82	-38.67
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC2=CC(Cl)=CN=C2O1	REAL300018562444	0	34	-1.0	-49.77	328.75	6.92	-42.85
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC2=C1CCC2	REAL300018562445	0	39	-1.0	-48.89	333.55	10.78	-38.11
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN(C)N=C1[N+](=O)[O-]	REAL300018562446	0	34	-1.0	-57.37	319.18	8.30	-49.07
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NC(Cl)=CS1	REAL300018562447	0	28	-1.0	-48.63	291.09	6.51	-42.12
COC1=NSC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562448	0	32	-1.0	-47.33	306.65	4.87	-42.46
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NC=CC2=CC=CC=C21	REAL300018562449	0	37	-1.0	-51.37	327.07	9.23	-42.14
COC1=CC=CC(Cl)=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562450	0	36	-1.0	-52.73	331.54	8.73	-44.00
CC1=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=NN1C	REAL300018562451	0	35	-1.0	-50.93	310.83	7.18	-43.75
CCCN1N=C(C)C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1C	REAL300018562452	0	44	-1.0	-50.34	373.50	9.31	-41.03
CCOC1CC(NC2=CC(C(=O)[O-])=CC(Br)=C2C)C12CCCC2	REAL300018562453	0	46	-1.0	-53.63	369.56	9.96	-43.67
CCC(NC1=CC(C(=O)[O-])=CC(Br)=C1C)C1CCC1	REAL300018562454	0	38	-1.0	-49.79	307.62	9.08	-40.71
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC2CCC(C2)C1	REAL300018562455	0	39	-1.0	-51.40	307.18	9.31	-42.09
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCCC12CCCC2	REAL300018562456	0	42	-1.0	-51.65	327.33	10.65	-41.00
CCCC(CNC1=CC(C(=O)[O-])=CC(Br)=C1C)C1=CC=CC=C1	REAL300018562457	0	44	-1.0	-50.04	367.58	11.74	-38.30
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=C(C2CC2)O1	REAL300018562458	0	35	-1.0	-48.88	318.05	6.26	-42.62
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC(F)=CC=C1OC(C)C	REAL300018562459	0	42	-1.0	-50.70	363.96	9.91	-40.79
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC(C(C)(C)C)C1	REAL300018562460	0	41	-1.0	-49.03	329.49	9.58	-39.45
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NC2=CC=C(F)C=C2S1	REAL300018562461	0	34	-1.0	-48.30	327.41	8.47	-39.83
CCOC1=CN=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562462	0	38	-1.0	-48.97	335.62	7.36	-41.61
CCOC1=CC(F)=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562463	0	39	-1.0	-48.24	347.10	9.25	-38.99
COC1=CC=C(C(C)CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=C1	REAL300018562464	0	42	-1.0	-51.38	355.92	9.58	-41.80
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC(C2CC2)=NN1C	REAL300018562465	0	39	-1.0	-48.19	341.66	8.60	-39.59
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC[N@@H+]2CCCC2C1	REAL300018562466	0	42	0.0	-68.52	328.54	9.64	-58.88
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC[N@H+]2CCCC2C1	REAL300018562466	1	42	0.0	-65.37	332.00	9.51	-55.86
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC2(CCCCC2)CC1	REAL300018562467	0	48	-1.0	-50.00	358.74	11.02	-38.98
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)C(C)C1=CC=CC=C1	REAL300018562468	0	41	-1.0	-50.82	343.87	10.88	-39.94
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC2=C(C1)C1=CC=CC=C1N2	REAL300018562469	0	40	-1.0	-51.20	343.51	10.19	-41.01
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=NN1CC1CC1	REAL300018562470	0	39	-1.0	-47.44	343.42	8.95	-38.49
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)CCC1=CC=CN=C1	REAL300018562471	0	40	-1.0	-50.99	345.43	9.54	-41.45
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC(C(C)C)=C1	REAL300018562472	0	41	-1.0	-48.25	349.55	10.87	-37.38
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NC=NN1C	REAL300018562473	0	31	-1.0	-48.62	285.48	7.19	-41.43
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(S(N)(=O)=O)O1	REAL300018562474	0	34	-1.0	-54.21	326.75	2.09	-52.12
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC2(CCOCC2)CC1	REAL300018562475	0	46	-1.0	-50.80	350.29	8.67	-42.13
COC1=CN=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1C	REAL300018562476	0	38	-1.0	-48.98	330.17	7.20	-41.78
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC(Cl)=C1N	REAL300018562477	0	34	-1.0	-47.01	315.61	7.46	-39.55
CCC1=CNC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=N1	REAL300018562478	0	35	-1.0	-50.90	312.11	6.99	-43.91
CC1=C(Br)C=C(C(=O)[O-])C=C1NCCC1=CC=C(F)C=C1Cl	REAL300018562479	0	35	-1.0	-51.01	331.00	10.22	-40.79
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC2=CN=CC=C2O1	REAL300018562480	0	34	-1.0	-49.28	311.94	7.73	-41.55
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(C(F)(F)F)S1	REAL300018562481	0	32	-1.0	-46.97	320.19	9.25	-37.72
CC1=C2C=C(CNC3=CC(C(=O)[O-])=CC(Br)=C3C)NC2=CC=C1	REAL300018562482	0	39	-1.0	-48.53	342.17	9.52	-39.01
CCOC1CCC(NC2=CC(C(=O)[O-])=CC(Br)=C2C)CC1	REAL300018562483	0	42	-1.0	-48.97	340.06	8.80	-40.17
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CSC(C(F)(F)F)=C1	REAL300018562484	0	32	-1.0	-47.42	319.94	9.09	-38.33
CCCOC1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C(C)=C1	REAL300018562485	0	45	-1.0	-48.42	379.30	10.69	-37.73
CC1=C(C)NC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=N1	REAL300018562486	0	35	-1.0	-50.81	310.42	6.78	-44.03
CC1=CCC(NC2=CC(C(=O)[O-])=CC(Br)=C2C)CC1	REAL300018562487	0	36	-1.0	-50.20	303.58	9.12	-41.08
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC2(CCCC2)CC1	REAL300018562488	0	45	-1.0	-50.14	348.19	10.69	-39.45
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(C(F)F)N=C1	REAL300018562489	0	34	-1.0	-49.41	317.35	8.07	-41.34
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC2=CC=CC=C2CC1	REAL300018562490	0	42	-1.0	-49.95	341.89	11.08	-38.87
CCC1(C)CCC(NC2=CC(C(=O)[O-])=CC(Br)=C2C)CC1	REAL300018562491	0	44	-1.0	-50.21	338.38	9.91	-40.30
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCCC2=CC=CC=C2C1	REAL300018562492	0	42	-1.0	-54.94	343.98	11.20	-43.74
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN(C)N=C1C(F)F	REAL300018562493	0	35	-1.0	-53.52	325.72	7.54	-45.98
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)C1CCCCCC1	REAL300018562494	0	44	-1.0	-48.82	337.50	10.41	-38.41
CCC1(CC)CCC(NC2=CC(C(=O)[O-])=CC(Br)=C2C)CC1	REAL300018562495	0	47	-1.0	-50.21	352.94	10.41	-39.80
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC2=C1CCOC2	REAL300018562496	0	40	-1.0	-49.03	339.12	8.87	-40.16
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1CC1C1=CC=C(F)C=C1	REAL300018562497	0	39	-1.0	-54.09	339.42	10.90	-43.19
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)CC1=COC2=CC=CC=C12	REAL300018562498	0	41	-1.0	-54.13	353.05	10.92	-43.21
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC(S(N)(=O)=O)=C1	REAL300018562499	0	37	-1.0	-54.53	343.56	3.90	-50.63
CCCN1N=CC=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562500	0	38	-1.0	-47.37	332.47	8.17	-39.20
CC1=CC=C2C=C(CNC3=CC(C(=O)[O-])=CC(Br)=C3C)NC2=C1	REAL300018562501	0	39	-1.0	-48.48	342.59	9.54	-38.94
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=C2CCCN2N=C1	REAL300018562502	0	36	-1.0	-52.06	315.81	7.55	-44.51
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NN2CCCC2=C1	REAL300018562503	0	36	-1.0	-53.55	315.86	7.45	-46.10
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NC=C(C(F)(F)F)S1	REAL300018562504	0	31	-1.0	-46.57	314.97	7.26	-39.31
CC1=CC=C([N+](=O)[O-])C(C)=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562505	0	40	-1.0	-50.20	348.57	10.61	-39.59
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC(C(C)C)C1	REAL300018562506	0	41	-1.0	-49.04	331.97	9.87	-39.17
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC2=CC=CN=C2O1	REAL300018562507	0	34	-1.0	-53.07	311.98	6.42	-46.65
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCCC(C)CC1	REAL300018562508	0	41	-1.0	-50.52	321.62	9.56	-40.96
CCC1CCCC(NC2=CC(C(=O)[O-])=CC(Br)=C2C)CC1	REAL300018562509	0	44	-1.0	-51.09	340.74	10.23	-40.86
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCCC(C)(C)CC1	REAL300018562510	0	44	-1.0	-51.44	330.41	9.73	-41.71
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCCC(C(C)(C)C)CC1	REAL300018562511	0	50	-1.0	-50.96	370.76	11.02	-39.94
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC[N@H+](C)C(C)C1	REAL300018562512	0	41	0.0	-66.89	318.58	8.49	-58.40
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC[N@@H+](C)C(C)C1	REAL300018562512	1	41	0.0	-66.77	318.44	8.48	-58.29
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC2=CC(F)=CC=C2O1	REAL300018562513	0	35	-1.0	-48.06	323.63	9.54	-38.52
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)C1CCCO1	REAL300018562514	0	36	-1.0	-48.11	302.05	7.35	-40.76
COCC1=CC=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562515	0	39	-1.0	-50.07	344.39	8.68	-41.39
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CSC(CN(C)C)=N1	REAL300018562516	0	39	-1.0	-50.10	350.54	5.43	-44.67
CC1=CC=C(CCNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=C1	REAL300018562517	0	38	-1.0	-50.57	332.24	10.41	-40.16
CCCCC(C)C(C)NC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562518	0	43	-1.0	-49.00	342.42	10.02	-38.98
COC1=CC(C)=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=C1OC	REAL300018562519	0	43	-1.0	-50.59	365.19	8.86	-41.73
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC=C1C1CC1	REAL300018562520	0	39	-1.0	-48.86	334.71	11.00	-37.86
CC1=C(Br)C=C(C(=O)[O-])C=C1NCCC1=CC=C(F)C=C1F	REAL300018562521	0	35	-1.0	-51.70	322.72	9.85	-41.85
CC1=CC(C)=CC(CCNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562522	0	41	-1.0	-50.73	353.65	11.06	-39.67
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)CCC1=CSC=C1	REAL300018562523	0	38	-1.0	-49.65	340.57	10.25	-39.40
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CNN=C1C1=CSC=C1	REAL300018562524	0	36	-1.0	-51.16	334.14	8.38	-42.78
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC(C2=CC=CC=N2)=NN1	REAL300018562525	0	38	-1.0	-51.29	345.52	7.18	-44.11
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)CC1=CN(C)N=C1	REAL300018562526	0	38	-1.0	-53.96	332.34	8.27	-45.69
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=C2C(=C1)C=NN2C	REAL300018562527	0	37	-1.0	-51.18	333.64	8.09	-43.09
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)CCC1=CC=C(F)C=C1F	REAL300018562528	0	41	-1.0	-52.56	362.55	11.43	-41.13
COCC(CC1CCOCC1)NC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562529	0	46	-1.0	-48.28	368.31	8.02	-40.26
CC1=C(Br)C=C(C(=O)[O-])C=C1NCCCC1=CN(C)N=C1	REAL300018562530	0	38	-1.0	-52.35	335.14	8.30	-44.05
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NC2=C(CC(C)CC2)S1	REAL300018562531	0	41	-1.0	-49.15	358.65	9.30	-39.85
CCC1=CN=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)S1	REAL300018562532	0	34	-1.0	-48.84	317.52	7.67	-41.17
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(F)N=C1	REAL300018562533	0	31	-1.0	-48.73	290.59	7.11	-41.62
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC2COCCC2C1	REAL300018562534	0	43	-1.0	-49.44	338.46	8.77	-40.67
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC2(C1)COC(C)(C)C2	REAL300018562535	0	43	-1.0	-50.30	352.88	8.63	-41.67
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC2(C1)COC(C)C2	REAL300018562536	0	40	-1.0	-51.64	332.49	7.96	-43.68
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCOC2=CC=CC=C2C1	REAL300018562537	0	40	-1.0	-50.20	336.32	9.41	-40.79
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCCC2=C(C=CS2)C1	REAL300018562538	0	39	-1.0	-53.54	336.21	10.33	-43.21
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=C2C(=CC=C1)N=CN2C	REAL300018562539	0	38	-1.0	-50.43	329.80	10.40	-40.03
COC1=CC=C(C)C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562540	0	39	-1.0	-50.02	335.94	8.97	-41.05
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NOC(C2CCC2)=C1	REAL300018562541	0	38	-1.0	-49.32	334.48	9.18	-40.14
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NOC(C2(C)CC2)=C1	REAL300018562542	0	38	-1.0	-49.19	336.92	9.09	-40.10
CCC1=CC=CC=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562543	0	38	-1.0	-48.51	325.22	10.34	-38.17
CC1=CC(F)=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562544	0	35	-1.0	-48.06	317.15	9.69	-38.37
CC1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C(C)=C1C	REAL300018562545	0	41	-1.0	-48.82	341.20	10.78	-38.04
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC=C1C(C)(C)C	REAL300018562546	0	44	-1.0	-48.22	348.50	11.55	-36.67
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=C2CCCCCN12	REAL300018562547	0	42	-1.0	-49.65	345.41	9.34	-40.31
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CON=C1C1CC1	REAL300018562548	0	35	-1.0	-48.51	317.60	8.55	-39.96
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC(C2=CC=CC=C2)=NO1	REAL300018562549	0	38	-1.0	-49.47	344.30	10.11	-39.36
CCN1CCC2=CC(CNC3=CC(C(=O)[O-])=CC(Br)=C3C)=CC=C21	REAL300018562550	0	44	-1.0	-48.84	366.23	9.45	-39.39
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC2(COC(C)(C)C2)CC1	REAL300018562551	0	49	-1.0	-51.92	376.04	9.43	-42.49
CC1=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=CC=C1C1CC1	REAL300018562552	0	42	-1.0	-48.44	355.75	11.58	-36.86
CCOC1=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=CC=N1	REAL300018562553	0	38	-1.0	-49.02	338.27	6.60	-42.42
CC1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=C1C1CC1	REAL300018562554	0	42	-1.0	-48.70	355.77	11.58	-37.12
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCCC1CC(C)C	REAL300018562555	0	44	-1.0	-49.69	352.24	10.61	-39.08
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC(C2CCC2)C1	REAL300018562556	0	39	-1.0	-48.91	325.47	10.06	-38.85
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=C(C2CCOCC2)O1	REAL300018562557	0	42	-1.0	-49.18	361.61	5.41	-43.77
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NOC(C2CC2)=C1	REAL300018562558	0	35	-1.0	-49.50	317.91	8.67	-40.83
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C2OC(C)C(C)C2=C1	REAL300018562559	0	43	-1.0	-49.07	362.72	10.06	-39.01
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC(C(C)C)=CC=C1O	REAL300018562560	0	42	-1.0	-51.08	359.59	8.05	-43.03
CC1=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)NN=C1C(F)(F)F	REAL300018562561	0	35	-1.0	-46.70	326.81	6.78	-39.92
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC2(CCC2)CC1	REAL300018562562	0	42	-1.0	-49.96	334.11	10.17	-39.79
CC1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=C1O	REAL300018562563	0	36	-1.0	-49.37	320.43	6.85	-42.52
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NC(C2CC2)=CS1	REAL300018562564	0	35	-1.0	-49.23	324.97	8.16	-41.07
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN(CC2CC2)N=N1	REAL300018562565	0	38	-1.0	-53.50	338.87	7.85	-45.65
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C2CCOC2=C1	REAL300018562566	0	37	-1.0	-50.41	325.18	8.79	-41.62
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NC2=C(CCCC2)N1	REAL300018562567	0	39	-1.0	-50.84	332.28	8.00	-42.84
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C2COCCC2=C1	REAL300018562568	0	40	-1.0	-49.55	343.04	9.04	-40.51
CC1=CC=CC(F)=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562569	0	35	-1.0	-50.84	311.66	9.49	-41.35
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC=C1C1CCC1	REAL300018562570	0	42	-1.0	-48.95	350.84	11.45	-37.50
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=CC(C2=CC=CN=C2)=C1	REAL300018562571	0	40	-1.0	-51.53	353.62	8.80	-42.73
CSC1=CC=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562572	0	36	-1.0	-49.71	329.55	9.97	-39.74
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=NN1C(C)(C)C	REAL300018562573	0	41	-1.0	-47.32	340.23	8.84	-38.48
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC2=CC(Cl)=CC=C2C1	REAL300018562574	0	39	-1.0	-50.65	345.49	11.21	-39.44
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC2C(C1)C2(C)C	REAL300018562575	0	39	-1.0	-48.38	318.55	9.71	-38.67
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=C(C(C)C)C=NN1C	REAL300018562576	0	41	-1.0	-47.73	351.49	8.42	-39.31
CCC(NC1=CC(C(=O)[O-])=CC(Br)=C1C)C(C)CC1=CC=CC=C1	REAL300018562577	0	47	-1.0	-50.15	369.14	11.80	-38.35
CCN1C=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=N1	REAL300018562578	0	35	-1.0	-52.53	313.74	7.52	-45.01
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(CC2CC2)S1	REAL300018562579	0	39	-1.0	-47.97	354.53	11.19	-36.78
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(OC2CC2)C=C1	REAL300018562580	0	40	-1.0	-49.13	349.87	9.92	-39.21
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(CC[NH+](C)C)C=C1	REAL300018562581	0	47	0.0	-77.19	390.17	11.71	-65.48
CC1=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)OC2=CC=C(F)C=C12	REAL300018562582	0	38	-1.0	-48.10	344.04	10.16	-37.94
CCCN1C=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=N1	REAL300018562583	0	38	-1.0	-52.27	335.24	8.28	-43.99
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NN(C(C)C)C=C1	REAL300018562584	0	38	-1.0	-51.87	332.43	8.04	-43.83
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=CC(C(C)(C)C)=C1	REAL300018562585	0	43	-1.0	-48.09	360.73	9.45	-38.64
CCC(CC)C(C)NC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562586	0	40	-1.0	-49.53	318.23	9.21	-40.32
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NN(CC(F)(F)F)C=C1	REAL300018562587	0	35	-1.0	-55.91	331.62	8.01	-47.90
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NC2=C(CCCC2)N1C	REAL300018562588	0	42	-1.0	-51.76	352.91	9.61	-42.15
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN(C)N=C1C(F)(F)F	REAL300018562589	0	35	-1.0	-53.02	329.14	7.86	-45.16
CC1=CC=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=N1	REAL300018562590	0	34	-1.0	-50.94	305.90	7.73	-43.21
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC2=CC=CC=C2C=N1	REAL300018562591	0	37	-1.0	-52.01	330.49	9.37	-42.64
COC1=NC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=CC=C1C	REAL300018562592	0	38	-1.0	-50.34	336.64	6.33	-44.01
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC(C(F)F)=C1F	REAL300018562593	0	35	-1.0	-55.58	327.92	9.89	-45.69
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC2=C1COCC2	REAL300018562594	0	40	-1.0	-50.16	339.14	8.89	-41.27
CCOC1=CC=C(Cl)C=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562595	0	39	-1.0	-50.19	356.34	9.73	-40.46
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC2=C(CCCC2)O1	REAL300018562596	0	39	-1.0	-48.84	333.61	9.78	-39.06
CCC(C)N1N=CC=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562597	0	41	-1.0	-47.38	350.65	8.71	-38.67
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN(C2CCCCC2)N=C1	REAL300018562598	0	45	-1.0	-49.42	373.99	10.00	-39.42
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC2CCCCC2C1	REAL300018562599	0	42	-1.0	-49.24	334.76	10.38	-38.86
COC1=CC(C)=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=N1	REAL300018562600	0	38	-1.0	-48.50	333.93	6.35	-42.15
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NC2=CC=CC=C2S1	REAL300018562601	0	34	-1.0	-50.80	320.99	8.40	-42.40
COC1=CC=CC(C2CC(NC3=CC(C(=O)[O-])=CC(Br)=C3C)C2)=C1	REAL300018562602	0	43	-1.0	-50.44	361.91	10.17	-40.27
CC1=NOC(C2CC(NC3=CC(C(=O)[O-])=CC(Br)=C3C)C2)=N1	REAL300018562603	0	37	-1.0	-58.89	326.18	6.48	-52.41
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC(C2CCOCC2)C1	REAL300018562604	0	43	-1.0	-50.20	350.11	8.80	-41.40
CCCN1C=NC=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562605	0	38	-1.0	-49.64	331.41	9.87	-39.77
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC=CC1=CC=C2OCOC2=C1	REAL300018562606	0	39	-1.0	-52.03	346.43	8.91	-43.12
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(CC2CCC2)C=C1	REAL300018562607	0	45	-1.0	-48.21	380.44	12.47	-35.74
COC1=CC=C(CC(C)NC2=CC(C(=O)[O-])=CC(Br)=C2C)C(C)=C1	REAL300018562608	0	45	-1.0	-53.86	374.93	10.25	-43.61
CCC1=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=NN1CC	REAL300018562609	0	41	-1.0	-50.47	352.09	8.85	-41.62
CC1=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C(C(F)(F)F)=CO1	REAL300018562610	0	35	-1.0	-50.81	330.02	8.71	-42.10
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC(C(C)(F)F)=C1	REAL300018562611	0	38	-1.0	-48.81	342.54	10.48	-38.33
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CNN=C1C1=CN(C)N=C1	REAL300018562612	0	39	-1.0	-55.83	348.49	7.16	-48.67
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC2CCCCCC2C1	REAL300018562613	0	45	-1.0	-48.94	349.99	10.92	-38.02
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC(C)C2=CC=CC=C2C1	REAL300018562614	0	45	-1.0	-54.82	360.02	11.61	-43.21
C=CCC1=CC=CC=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562615	0	39	-1.0	-49.01	338.86	10.92	-38.09
COCC1=CC=CC=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562616	0	39	-1.0	-48.15	339.03	8.79	-39.36
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C2CCOCC2=C1	REAL300018562617	0	40	-1.0	-49.54	343.05	9.04	-40.50
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC(C2=CC=NC=C2)=NN1	REAL300018562618	0	38	-1.0	-49.34	343.96	7.11	-42.23
COC1=CC=C(F)C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1OC	REAL300018562619	0	40	-1.0	-52.66	353.66	8.25	-44.41
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC=CC1=CC=NC=C1	REAL300018562620	0	35	-1.0	-50.23	315.39	8.47	-41.76
CCN1C=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C(C2CC2)=N1	REAL300018562621	0	42	-1.0	-50.67	366.62	9.78	-40.89
CCC1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)N=C1	REAL300018562622	0	37	-1.0	-50.08	327.23	8.52	-41.56
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CON=C1C(C)(C)C	REAL300018562623	0	40	-1.0	-47.92	335.88	9.11	-38.81
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC2=CN=CC=C2C=C1	REAL300018562624	0	37	-1.0	-49.88	330.33	9.43	-40.45
CC1=CC2=CC=CC(CNC3=CC(C(=O)[O-])=CC(Br)=C3C)=C2O1	REAL300018562625	0	38	-1.0	-52.38	338.57	10.10	-42.28
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CON=C1C1CCC1	REAL300018562626	0	38	-1.0	-48.18	334.04	9.02	-39.16
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(OC(C)C)C(F)=C1	REAL300018562627	0	42	-1.0	-50.02	364.84	9.88	-40.14
CC1=NN(C2CCCC2)C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1	REAL300018562628	0	45	-1.0	-47.58	377.41	10.02	-37.56
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=NN1CC(F)F	REAL300018562629	0	35	-1.0	-48.39	323.95	7.69	-40.70
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC2=C[NH+]=CC=C2N1	REAL300018562630	0	36	0.0	-69.71	319.38	7.60	-62.11
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NN(C2CCC2)C=C1	REAL300018562631	0	39	-1.0	-51.73	337.55	8.62	-43.11
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NN(CC(F)F)C=C1	REAL300018562632	0	35	-1.0	-52.51	326.73	7.81	-44.70
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NN(C2CC2(F)F)C=C1	REAL300018562633	0	36	-1.0	-55.41	335.25	8.38	-47.03
CC1=CN(C)C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=N1	REAL300018562634	0	35	-1.0	-51.28	310.91	7.88	-43.40
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC2CCCC(C2)C1	REAL300018562635	0	42	-1.0	-51.61	324.33	9.90	-41.71
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NN(C2CCCC2)C=C1	REAL300018562636	0	42	-1.0	-51.21	355.12	9.29	-41.92
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=C2OC=CC2=C(F)C=C1	REAL300018562637	0	35	-1.0	-50.56	323.10	9.35	-41.21
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=C2OC=CC2=CC(Cl)=C1	REAL300018562638	0	35	-1.0	-50.17	333.40	9.79	-40.38
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC=CC1=CC=CC=C1	REAL300018562639	0	36	-1.0	-49.26	320.37	10.25	-39.01
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=NN(C)C(C2=CC=CO2)=C1	REAL300018562640	0	39	-1.0	-52.05	350.96	8.26	-43.79
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=C(Cl)C=CC2=C1OCO2	REAL300018562641	0	35	-1.0	-51.65	329.41	8.02	-43.63
CC1=NN(C2CCC2)C=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562642	0	42	-1.0	-49.94	358.82	9.29	-40.65
COC1=CC=CC=C1C=CCNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562643	0	40	-1.0	-52.05	348.77	9.61	-42.44
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(C2=CC=CC=N2)N=C1	REAL300018562644	0	40	-1.0	-51.23	358.54	9.30	-41.93
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC(C2=CC=CO2)=NN1C	REAL300018562645	0	39	-1.0	-50.57	352.64	8.20	-42.37
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC[N@@H+](C(C)(C)C)C1	REAL300018562646	0	47	0.0	-64.88	355.79	9.74	-55.14
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC[N@H+](C(C)(C)C)C1	REAL300018562646	1	47	0.0	-64.87	355.91	9.75	-55.12
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC(C2=CC=CC=C2)=CC=N1	REAL300018562647	0	41	-1.0	-51.37	358.92	10.54	-40.83
COC1=CC(C)=CC(OC)=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562648	0	43	-1.0	-54.50	367.05	8.33	-46.17
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(CF)C=C1	REAL300018562649	0	35	-1.0	-49.56	317.31	9.77	-39.79
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C2SC=CC2=C1	REAL300018562650	0	35	-1.0	-48.40	326.26	10.32	-38.08
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(C2=CC=NC=C2)C=C1	REAL300018562651	0	41	-1.0	-50.46	358.75	10.62	-39.84
CC1=C(Br)C=C(C(=O)[O-])C=C1NC(C)CC1=CN(C)N=C1	REAL300018562652	0	38	-1.0	-53.96	332.34	8.27	-45.69
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CC2CC=CCC2C1	REAL300018562653	0	40	-1.0	-48.91	326.82	10.28	-38.63
C=CCN1C=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=N1	REAL300018562654	0	36	-1.0	-50.62	326.48	8.17	-42.45
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC2=NNC=C2C=C1	REAL300018562655	0	35	-1.0	-55.48	315.58	7.67	-47.81
CCC(C)C1=CC=C(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)C=C1	REAL300018562656	0	44	-1.0	-47.99	368.01	11.55	-36.44
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC2(C1)CCOCC2	REAL300018562657	0	43	-1.0	-50.06	340.78	8.37	-41.69
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=CC2=C1CCCC2	REAL300018562658	0	42	-1.0	-48.68	347.83	11.27	-37.41
CC(=CC1=CC(F)=CC(F)=C1)CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562659	0	39	-1.0	-48.15	349.19	10.84	-37.31
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CC=C(N2C=CN=N2)C=C1	REAL300018562660	0	38	-1.0	-54.03	341.72	8.87	-45.16
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=C(C)C2=CC=CC=C2C=C1	REAL300018562661	0	41	-1.0	-49.39	348.63	11.81	-37.58
COC1=C2C=CNC2=CC=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562662	0	40	-1.0	-52.85	350.62	8.34	-44.51
CCCN1N=CC(CNC2=CC(C(=O)[O-])=CC(Br)=C2C)=C1C	REAL300018562663	0	41	-1.0	-50.40	354.14	8.80	-41.60
CC1=C(Br)C=C(C(=O)[O-])C=C1NC1CCC1CC1=CC=CC=C1	REAL300018562664	0	42	-1.0	-49.67	354.54	11.96	-37.71
CCCN1N=C(C)C=C1CNC1=CC(C(=O)[O-])=CC(Br)=C1C	REAL300018562665	0	41	-1.0	-47.59	354.41	8.76	-38.83
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN(C)N=C1C1CCC1	REAL300018562666	0	42	-1.0	-50.45	360.97	9.36	-41.09
CC1=C(Br)C=C(C(=O)[O-])C=C1NCC1=CN=C(C(C)(C)C)O1	REAL300018562667	0	40	-1.0	-48.57	348.53	6.45	-42.12
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN(C2=CC=C(F)C(Cl)=C2)N=N1	REAL300018562668	0	45	0.0	-49.85	361.13	9.04	-40.81
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC(Cl)=CC2=C1OCC2	REAL300018562669	0	44	0.0	-35.28	338.13	9.00	-26.28
COC1=CC=C(OC2=CC=C(C[NH2+]C3CCCCC3(C)C(=O)[O-])C=C2)C=C1	REAL300018562670	0	54	0.0	-44.02	403.40	10.82	-33.20
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN(CC2=CC=CN=C2)N=N1	REAL300018562671	0	47	0.0	-53.60	358.64	7.21	-46.39
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN(C2=CC=C(Cl)C(Cl)=C2)N=N1	REAL300018562672	0	45	0.0	-49.35	370.45	9.45	-39.90
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(OCC(F)(F)F)C(F)=C1	REAL300018562673	0	46	0.0	-46.13	364.93	9.39	-36.74
CC1(C(=O)[O-])CCCCC1[NH2+]CC=CC1=CC=C(F)C=C1F	REAL300018562674	0	43	0.0	-40.17	324.26	10.20	-29.97
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=C(Br)C=CS1	REAL300018562675	0	36	0.0	-33.32	293.01	8.28	-25.04
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC(Br)=CC2=C1OCC2	REAL300018562676	0	44	0.0	-35.28	342.69	9.11	-26.17
CC(C)C1=CC=C(CC[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1	REAL300018562677	0	51	0.0	-37.48	367.38	11.35	-26.13
CC1=CN2C=C(C[NH2+]C3CCCCC3(C)C(=O)[O-])N=C2C=C1	REAL300018562678	0	45	0.0	-47.43	336.14	9.77	-37.66
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN=C(C2=CC=C(Cl)C=C2)S1	REAL300018562679	0	45	0.0	-40.81	367.39	10.18	-30.63
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C2C(=C1)CCN2CC1=CC=CC=C1	REAL300018562680	0	58	0.0	-42.56	424.83	12.14	-30.42
CN(C)CC1=CN=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])S1	REAL300018562681	0	46	0.0	-39.07	346.44	5.41	-33.66
C[NH+](C)CC1=CN=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])S1	REAL300018562681	1	47	1.0	-80.23	348.51	7.97	-72.26
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN(C2=CC=C(C(F)(F)F)C=C2)N=C1	REAL300018562682	0	49	0.0	-46.20	382.82	10.87	-35.33
CC1=CC=CC=C1N1C=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])N=N1	REAL300018562683	0	48	0.0	-47.77	361.83	9.42	-38.35
COCCOCC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1	REAL300018562684	0	53	0.0	-41.58	396.19	8.62	-32.96
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2CCCC2)C=C1	REAL300018562685	0	52	0.0	-37.29	369.80	11.87	-25.42
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN(CC(F)F)N=C1	REAL300018562686	0	42	0.0	-47.60	321.47	7.66	-39.94
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2CCC2)C=C1	REAL300018562687	0	49	0.0	-36.02	347.06	11.39	-24.63
CC1=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])N2C(C3CC3)=CSC2=N1	REAL300018562688	0	49	0.0	-40.07	366.53	10.58	-29.49
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=NN1C1CCCC1	REAL300018562689	0	49	0.0	-42.20	350.74	9.21	-32.99
CC1=NN(C2=CC=CC(F)=C2)C=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562690	0	49	0.0	-43.34	365.63	10.42	-32.92
CC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC=C1C(F)(F)F	REAL300018562691	0	45	0.0	-42.11	337.41	10.19	-31.92
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN=NN1C1=CC=CC=C1	REAL300018562692	0	45	0.0	-48.10	335.73	8.22	-39.88
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(OC2=CC=C(F)C=C2)N=C1	REAL300018562693	0	49	0.0	-44.72	380.85	9.01	-35.71
COC1=CC=C(C2=CC(C[NH2+]C3CCCCC3(C)C(=O)[O-])=CC3=C2OCO3)C=N1	REAL300018562694	0	55	0.0	-50.71	421.71	7.65	-43.06
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C2OCCOC2=C1	REAL300018562695	0	45	0.0	-44.14	328.95	7.85	-36.29
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=CC(Br)=C1	REAL300018562696	0	39	0.0	-37.77	304.28	9.29	-28.48
COC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1OC	REAL300018562697	0	47	0.0	-44.58	343.20	7.89	-36.69
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=CC=C1C(F)(F)F	REAL300018562698	0	42	0.0	-41.77	308.31	9.41	-32.36
CCOC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1OC	REAL300018562699	0	50	0.0	-44.43	365.06	8.81	-35.62
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=C(F)C=C2)O1	REAL300018562700	0	46	0.0	-38.30	351.25	10.66	-27.64
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC(Br)=CS1	REAL300018562701	0	36	0.0	-40.08	299.48	8.34	-31.74
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CSC(C2=CC=C(F)C=C2)=N1	REAL300018562702	0	45	0.0	-45.11	359.03	9.48	-35.63
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(N2C=CC=N2)C=C1	REAL300018562703	0	46	0.0	-42.91	344.00	9.86	-33.05
COC1=NC2=CC=CC=C2C=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562704	0	48	0.0	-48.03	358.66	7.62	-40.41
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC(C(F)(F)F)=CC=C1Cl	REAL300018562705	0	42	0.0	-41.23	338.39	10.08	-31.15
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(F)C(C(F)(F)F)=C1	REAL300018562706	0	42	0.0	-43.06	327.30	9.73	-33.33
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC(Cl)=CC=C1Cl	REAL300018562707	0	39	0.0	-40.47	316.39	9.60	-30.87
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(F)C=C1C(F)(F)F	REAL300018562708	0	42	0.0	-35.26	320.87	9.80	-25.46
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC(F)=CC(C(F)(F)F)=C1	REAL300018562709	0	42	0.0	-42.81	330.75	9.74	-33.07
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC(F)=CC=C1Br	REAL300018562710	0	39	0.0	-40.29	309.64	9.27	-31.02
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	REAL300018562711	0	45	0.0	-42.08	359.80	10.75	-31.33
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=CC(C2=CC=CC=N2)=C1	REAL300018562712	0	48	0.0	-35.92	353.73	10.62	-25.30
CC1=NN(C(C)(C)C)C(C)=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562713	0	54	0.0	-40.61	375.58	9.26	-31.35
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC(Br)=CC(C(F)(F)F)=C1	REAL300018562714	0	42	0.0	-42.02	345.63	10.28	-31.74
CC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C(Br)=C1	REAL300018562715	0	42	0.0	-38.41	322.01	9.88	-28.53
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=NC=CC=C1C(F)(F)F	REAL300018562716	0	41	0.0	-33.21	309.49	7.71	-25.50
COC1=CC=C2OC(C[NH2+]C3CCCCC3(C)C(=O)[O-])=CC2=C1	REAL300018562717	0	46	0.0	-40.83	340.35	8.48	-32.35
CC1=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C2=CC=CC=C2O1	REAL300018562718	0	45	0.0	-38.44	333.06	9.75	-28.69
CC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1Br	REAL300018562719	0	42	0.0	-38.61	323.95	9.88	-28.73
CC1=CN2C(C[NH2+]C3CCCCC3(C)C(=O)[O-])=CN=C2C=C1	REAL300018562720	0	45	0.0	-45.00	330.89	9.74	-35.26
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN=C2C=CSC2=C1	REAL300018562721	0	41	0.0	-41.24	313.88	8.22	-33.02
CN1C2=CC(Cl)=CC=C2N=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562722	0	45	0.0	-47.42	349.61	9.51	-37.91
CC1=CC(Cl)=CC(C)=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562723	0	45	0.0	-37.52	335.18	10.21	-27.31
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(OC(F)F)C(F)=C1	REAL300018562724	0	43	0.0	-46.37	329.94	8.34	-38.03
CC1=NN2C(=NC(C)=C2C[NH2+]C2CCCCC2(C)C(=O)[O-])S1	REAL300018562725	0	44	0.0	-41.69	342.15	7.78	-33.91
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=CC(OCC2=CC=C(F)C=C2)=C1	REAL300018562726	0	53	0.0	-44.63	405.47	11.97	-32.66
CN1C2=CC=C(Cl)C=C2N=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562727	0	45	0.0	-49.56	346.20	9.54	-40.02
CC(C[NH2+]C1CCCCC1(C)C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018562728	0	45	0.0	-39.18	345.08	10.52	-28.66
COC1=CC(Cl)=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1Cl	REAL300018562729	0	43	0.0	-37.85	345.99	8.91	-28.94
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1F	REAL300018562730	0	48	0.0	-37.47	360.60	10.33	-27.14
CC1(C(=O)[O-])CCCCC1[NH2+]CC1CCOC2=CC=CC=C21	REAL300018562731	0	47	0.0	-39.56	333.44	8.99	-30.57
CC(C)(C)C1=NN(CC2=CC=CC=C2)C=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562732	0	61	0.0	-37.18	434.94	12.63	-24.55
CC1(C)CCC2=C(C1)SC(C[NH2+]C1CCCCC1(C)C(=O)[O-])=N2	REAL300018562733	0	51	0.0	-34.13	369.86	9.30	-24.83
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN=C(C2CCCO2)S1	REAL300018562734	0	46	0.0	-42.01	346.73	6.91	-35.10
COC1=C(Br)C=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])S1	REAL300018562735	0	40	0.0	-42.14	331.01	7.80	-34.34
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN=CC(Br)=C1	REAL300018562736	0	38	0.0	-41.63	299.16	7.50	-34.13
CCN1N=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C2=CC=CC=C21	REAL300018562737	0	48	0.0	-42.53	357.41	9.42	-33.11
CC1(C(=O)[O-])CCCCC1[NH2+]CCCCC1=CC=CC(C(F)(F)F)=C1	REAL300018562738	0	51	0.0	-42.91	390.95	11.94	-30.97
CCSC1=CC=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=C1	REAL300018562739	0	46	0.0	-36.99	344.67	10.53	-26.46
CC1(C(=O)[O-])CCCCC1[NH2+]CCSCC1=CC=CC=C1	REAL300018562740	0	46	0.0	-39.50	353.92	10.72	-28.78
COC1=CC=C(C2=CC=NC=C2)C=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562741	0	52	0.0	-40.11	385.18	9.63	-30.48
CC1(C(=O)[O-])CCCCC1[NH2+]CCCC1=CC=C2OCCC2=C1	REAL300018562742	0	50	0.0	-42.75	364.54	10.03	-32.72
COC1=C(Br)C=CC=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562743	0	43	0.0	-43.98	332.85	8.74	-35.24
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN(CC2=CC=C(F)C=C2)N=C1	REAL300018562744	0	49	0.0	-46.61	375.93	10.40	-36.21
CC1(C(=O)[O-])CCCCC1[NH2+]CCCC1=C(F)C=CC=C1Cl	REAL300018562745	0	45	0.0	-35.47	343.67	10.81	-24.66
CC1=NC2=CC=C(C[NH2+]C3CCCCC3(C)C(=O)[O-])C=C2C=C1	REAL300018562746	0	47	0.0	-44.12	344.72	9.71	-34.41
CC(C[NH2+]C1CCCCC1(C)C(=O)[O-])C1=CC=CC(Cl)=C1	REAL300018562747	0	45	0.0	-39.23	340.51	10.41	-28.82
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(Br)O1	REAL300018562748	0	36	0.0	-35.21	284.45	7.60	-27.61
CC1=CC(C(F)(F)F)=CC=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562749	0	45	0.0	-40.24	339.52	10.29	-29.95
COC1=CC=C2N=C(C[NH2+]C3CCCCC3(C)C(=O)[O-])SC2=C1	REAL300018562750	0	45	0.0	-41.05	349.42	7.42	-33.63
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC(Br)=C(Cl)S1	REAL300018562751	0	36	0.0	-42.70	315.50	8.91	-33.79
CCN(C)C1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=N1	REAL300018562752	0	49	0.0	-40.22	352.47	9.53	-30.69
COCCN(C)C1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=N1	REAL300018562753	0	53	0.0	-39.91	383.84	8.71	-31.20
CC(C)N(C)C1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=N1	REAL300018562754	0	52	0.0	-40.01	368.74	10.01	-30.00
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(OCC2CC2)C=C1	REAL300018562755	0	50	0.0	-39.29	368.67	10.46	-28.83
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=NC=CN1C1=CC=CC=C1	REAL300018562756	0	46	0.0	-37.03	344.15	10.23	-26.80
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(Cl)C(Br)=C1	REAL300018562757	0	39	0.0	-44.90	320.58	9.76	-35.14
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC(Cl)=CC(F)=C1[O-]	REAL300018562758	0	39	-1.0	-47.40	314.69	7.18	-40.22
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(Br)C2=CC=CN=C12	REAL300018562759	0	44	0.0	-36.74	346.11	9.65	-27.09
COC1=CC(Br)=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1O	REAL300018562760	0	44	0.0	-43.06	343.42	6.33	-36.73
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(OC2=CC=CC=C2)O1	REAL300018562761	0	47	0.0	-38.30	348.78	10.51	-27.79
COC1=CC(C2=CC=CC=C2)=CC=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562762	0	53	0.0	-35.10	387.90	11.43	-23.67
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(SC(F)F)C=C1	REAL300018562763	0	43	0.0	-42.24	335.46	9.92	-32.32
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(SC2=CC=CC=N2)O1	REAL300018562764	0	46	0.0	-43.49	361.73	9.81	-33.68
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(OC2=CC=CC(F)=C2)C=C1	REAL300018562765	0	50	0.0	-40.87	376.41	11.72	-29.15
CC(C)(C)C1=CC=C(CC[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1	REAL300018562766	0	54	0.0	-39.17	385.42	11.71	-27.46
CN1N=CC(Br)=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562767	0	39	0.0	-43.11	306.69	6.79	-36.32
CCOC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1F	REAL300018562768	0	46	0.0	-43.40	345.36	8.92	-34.48
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN=C(C2=CC=CO2)S1	REAL300018562769	0	42	0.0	-45.54	335.58	7.71	-37.83
CC(C)(C)C1=CN=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])S1	REAL300018562770	0	47	0.0	-38.67	350.46	8.48	-30.19
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(OCCCCl)C=C1	REAL300018562771	0	49	0.0	-40.42	375.65	10.31	-30.11
CN1C=C(C2=CC=C(C[NH2+]C3CCCCC3(C)C(=O)[O-])C=C2)C=N1	REAL300018562772	0	49	0.0	-42.63	361.43	10.10	-32.53
CN(C)C1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C(C(F)(F)F)=C1	REAL300018562773	0	50	0.0	-33.45	366.92	10.14	-23.31
CN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=N1	REAL300018562774	0	53	0.0	-47.84	396.12	11.05	-36.79
CC1(C(=O)[O-])CCCCC1[NH2+]CC1CCC(C2=CC=CC=C2)CC1	REAL300018562775	0	55	0.0	-38.75	379.02	12.16	-26.59
CC1(C(=O)[O-])CCCCC1[NH2+]CC(CC1=CC=CC=C1)CC1=CC=CC=C1	REAL300018562776	0	58	0.0	-38.88	416.57	14.44	-24.44
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=C(Br)N2C=CC=CC2=N1	REAL300018562777	0	42	0.0	-37.46	329.50	9.68	-27.78
CN1C=C(C2=CC=C(C[NH2+]C3CCCCC3(C)C(=O)[O-])S2)C=N1	REAL300018562778	0	46	0.0	-40.97	356.95	9.35	-31.62
CC(C[NH2+]C1CCCCC1(C)C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018562779	0	48	0.0	-37.81	356.05	11.10	-26.71
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=C(Cl)N(CC2=CC=CC=C2)N=C1	REAL300018562780	0	49	0.0	-38.16	383.12	10.63	-27.53
COC1=CC=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=C1OC	REAL300018562781	0	47	0.0	-37.73	346.52	7.87	-29.86
CC1=NN(C)C2=NC=C(C[NH2+]C3CCCCC3(C)C(=O)[O-])C=C12	REAL300018562782	0	47	0.0	-48.55	351.54	8.39	-40.16
CN1C=NC2=CC(C[NH2+]C3CCCCC3(C)C(=O)[O-])=CC=C21	REAL300018562783	0	45	0.0	-46.80	333.66	10.00	-36.80
CN1N=NC2=CC(C[NH2+]C3CCCCC3(C)C(=O)[O-])=CC=C21	REAL300018562784	0	44	0.0	-51.29	329.26	7.10	-44.19
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(OC(F)F)C(Br)=C1	REAL300018562785	0	43	0.0	-44.79	344.12	8.93	-35.86
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=CC(OCC2=CC=C(F)C=C2F)=C1	REAL300018562786	0	53	0.0	-40.80	407.04	12.16	-28.64
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN(CC2=CC=C(C(F)(F)F)C=C2)N=C1	REAL300018562787	0	52	0.0	-46.95	408.25	11.33	-35.62
COCC(C)OC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1	REAL300018562788	0	53	0.0	-40.29	385.99	8.88	-31.41
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=NN1CCC1=CC=CC=C1	REAL300018562789	0	52	0.0	-40.42	379.50	10.84	-29.58
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(OC2CCOC2)C=C1	REAL300018562790	0	51	0.0	-41.34	369.53	8.26	-33.08
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN=C(C2=CC=CC=C2F)S1	REAL300018562791	0	45	0.0	-42.45	355.18	9.90	-32.55
CN1C=C(C2=NC(C[NH2+]C3CCCCC3(C)C(=O)[O-])=CS2)C=N1	REAL300018562792	0	45	0.0	-48.60	357.30	7.20	-41.40
COC1=CC=C(C2=CC=CC=C2C)C=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562793	0	56	0.0	-37.26	411.87	12.05	-25.21
COC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC(OC)=C1OCC(F)F	REAL300018562794	0	54	0.0	-50.62	411.20	9.04	-41.58
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=NC2=C(Br)C=CC=C12	REAL300018562795	0	44	0.0	-45.72	339.88	9.66	-36.06
CC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=NC=C1Br	REAL300018562796	0	41	0.0	-43.33	320.44	8.00	-35.33
CC(C)(C)C1=CSC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=N1	REAL300018562797	0	47	0.0	-39.36	350.01	8.26	-31.10
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=NC=C(Br)C=C1F	REAL300018562798	0	38	0.0	-35.80	307.29	7.43	-28.37
CC1=CC(Br)=CN2C(C[NH2+]C3CCCCC3(C)C(=O)[O-])=CN=C12	REAL300018562799	0	45	0.0	-42.53	352.01	10.28	-32.25
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN=C(C2CCCC2)S1	REAL300018562800	0	48	0.0	-40.85	359.68	9.24	-31.61
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN=C(C2=C(F)C=CC=C2F)S1	REAL300018562801	0	45	0.0	-45.46	360.97	9.86	-35.60
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN=C(C2CCCCC2)S1	REAL300018562802	0	51	0.0	-40.73	378.38	9.82	-30.91
CC(C)CC1=NC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])S1	REAL300018562803	0	47	0.0	-40.70	355.64	8.78	-31.92
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN=C(C2=CC=CS2)S1	REAL300018562804	0	42	0.0	-41.49	342.54	8.73	-32.76
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN=C(C2=CC=CC(Cl)=C2)S1	REAL300018562805	0	45	0.0	-41.58	367.40	10.19	-31.39
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN=C(C2=CSC=C2)S1	REAL300018562806	0	42	0.0	-40.58	341.80	8.61	-31.97
CC1=CC=C(C2=NC=C(C[NH2+]C3CCCCC3(C)C(=O)[O-])S2)C=C1C	REAL300018562807	0	51	0.0	-41.08	389.76	10.90	-30.18
CC1=CC=C(C2=NC=C(C[NH2+]C3CCCCC3(C)C(=O)[O-])S2)O1	REAL300018562808	0	45	0.0	-45.65	357.49	8.53	-37.12
CC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=C(Br)C=C1F	REAL300018562809	0	42	0.0	-43.83	329.92	9.90	-33.93
CC1=CC(Br)=CC=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562810	0	42	0.0	-38.59	321.76	9.89	-28.70
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN=C(CCC2=CC=CC=C2)S1	REAL300018562811	0	51	0.0	-42.47	397.37	11.12	-31.35
COCCC1=NC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])S1	REAL300018562812	0	45	0.0	-42.78	349.65	6.39	-36.39
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN(CC(F)(F)F)N=C1	REAL300018562813	0	42	0.0	-42.93	325.21	7.84	-35.09
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(Cl)C=C1Br	REAL300018562814	0	39	0.0	-32.97	318.66	9.71	-23.26
CC1=C(Br)C=NC=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562815	0	41	0.0	-42.83	316.26	7.96	-34.87
COC1=CC=C(CN2C=C(C[NH2+]C3CCCCC3(C)C(=O)[O-])N=N2)C=C1	REAL300018562816	0	52	0.0	-56.19	395.46	8.25	-47.94
CC1=NN(C2=CC=CC=C2F)C=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562817	0	49	0.0	-46.38	363.62	10.50	-35.88
CC1=NN(C2=CC=C(C)C=C2)C=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562818	0	52	0.0	-43.24	380.61	11.03	-32.21
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN=C(C2=CC=CN=C2)S1	REAL300018562819	0	44	0.0	-45.12	347.81	7.85	-37.27
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC(Br)=C([N+](=O)[O-])S1	REAL300018562820	0	38	0.0	-51.53	325.38	9.05	-42.48
CC(CCC1=CC=CC=C1)C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562821	0	51	0.0	-38.88	366.73	11.47	-27.41
COC1=CC=C(CC(C)C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1F	REAL300018562822	0	52	0.0	-44.73	377.08	10.12	-34.61
CC1=C(C)C=C2OC(C[NH2+]C3CCCCC3(C)C(=O)[O-])=CC2=C1	REAL300018562823	0	48	0.0	-38.60	349.18	10.40	-28.20
CCC1=NN(C)C(CC)=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562824	0	51	0.0	-42.35	364.72	8.91	-33.44
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN=C(C2CCC2)S1	REAL300018562825	0	45	0.0	-38.85	340.21	8.75	-30.10
CCC1=C2OC(C[NH2+]C3CCCCC3(C)C(=O)[O-])=CC2=CC=C1	REAL300018562826	0	48	0.0	-45.21	358.55	10.57	-34.64
CC(C[NH2+]C1CCCCC1(C)C(=O)[O-])C1=CC=C(S(C)(=O)=O)C=C1	REAL300018562827	0	51	0.0	-47.75	382.37	7.47	-40.28
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=NC2=CC=C(Br)C=C2S1	REAL300018562828	0	41	0.0	-39.05	340.74	8.66	-30.39
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN(CC2CCCO2)N=N1	REAL300018562829	0	49	0.0	-50.21	360.65	6.23	-43.98
CC1=CC(C)=C(C=CC[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1C	REAL300018562830	0	52	0.0	-37.11	368.24	11.82	-25.29
CC(=CC1=CC=CC=C1OC(F)F)C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562831	0	50	0.0	-40.64	371.97	10.07	-30.57
CC(=CC1=CC=CC=C1C(F)(F)F)C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562832	0	49	0.0	-38.53	363.21	11.43	-27.10
COCC1=CC=CC=C1C=C(C)C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562833	0	53	0.0	-38.25	379.83	10.40	-27.85
CN1N=C(Br)C=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562834	0	39	0.0	-44.85	310.11	6.67	-38.18
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(CC(F)(F)F)C=C1	REAL300018562835	0	45	0.0	-40.66	346.63	10.44	-30.22
CC1(C(=O)[O-])CCCCC1[NH2+]CC1CCN(C2=CC=CC=C2)C1	REAL300018562836	0	51	0.0	-40.70	363.12	9.03	-31.67
CN1N=C(C(F)(F)F)C=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562837	0	42	0.0	-46.45	329.57	7.15	-39.30
CC1=NN2C(=NC(C(C)C)=C2C[NH2+]C2CCCCC2(C)C(=O)[O-])S1	REAL300018562838	0	50	0.0	-40.70	384.11	9.08	-31.62
CC1(C(=O)[O-])CCCCC1[NH2+]CC1C2CC3CC(C2)CC1C3	REAL300018562839	0	53	0.0	-35.95	336.96	10.54	-25.41
CCOP(=O)(CCC[NH2+]C1CCCCC1(C)C(=O)[O-])OCC	REAL300018562840	0	52	0.0	-43.73	392.03	8.44	-35.29
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=CC(C2CCCC2)=C1	REAL300018562841	0	52	0.0	-37.22	367.22	11.88	-25.34
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C2OCCCCOC2=C1	REAL300018562842	0	51	0.0	-41.49	364.70	9.54	-31.95
COC1=CC(OC)=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1F	REAL300018562843	0	47	0.0	-41.51	351.53	7.35	-34.16
CC(C)OC(C[NH2+]C1CCCCC1(C)C(=O)[O-])C1=CC=CC=C1	REAL300018562844	0	52	0.0	-31.46	371.82	10.33	-21.13
CCCCCCCCCC(C)CC[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562845	0	65	0.0	-37.59	457.09	13.74	-23.85
COC(C[NH2+]C1CCCCC1(C)C(=O)[O-])CC1=CC=CC=C1	REAL300018562846	0	49	0.0	-43.18	353.84	8.95	-34.23
CCN(CC)C1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1	REAL300018562847	0	53	0.0	-35.70	376.44	11.11	-24.59
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(Br)C=C1	REAL300018562848	0	39	0.0	-40.20	306.93	9.28	-30.92
COC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC(OC)=C1OC	REAL300018562849	0	51	0.0	-46.82	376.33	7.79	-39.03
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(Cl)C=C1Cl	REAL300018562850	0	39	0.0	-33.49	315.07	9.61	-23.88
CC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C(C)=C1Br	REAL300018562851	0	45	0.0	-40.30	334.11	10.37	-29.93
CC1(C(=O)[O-])CCCCC1[NH2+]CC=CC1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300018562852	0	57	0.0	-43.20	429.97	13.17	-30.03
CC(C[NH2+]C1CCCCC1(C)C(=O)[O-])C1=CC(F)=CC(F)=C1	REAL300018562853	0	45	0.0	-42.37	336.60	10.04	-32.33
CC1=CC=NC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=C1Br	REAL300018562854	0	41	0.0	-35.86	319.41	7.85	-28.01
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC(OC(F)F)=CC=C1Br	REAL300018562855	0	43	0.0	-43.32	342.47	8.77	-34.55
CN1N=C2CCCCC2=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562856	0	49	0.0	-41.62	349.84	8.64	-32.98
COCCCN1N=CC=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562857	0	49	0.0	-40.85	363.32	6.95	-33.90
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(S(N)(=O)=O)C(Cl)=C1	REAL300018562858	0	44	0.0	-52.46	351.75	4.19	-48.27
CSCC1=CN=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])S1	REAL300018562859	0	42	0.0	-40.14	336.01	7.88	-32.26
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CSC=C1C(F)(F)F	REAL300018562860	0	39	0.0	-41.21	302.33	8.60	-32.61
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=CC=C2)C(Cl)=C1	REAL300018562861	0	49	0.0	-40.96	377.50	12.66	-28.30
CC1=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])SC2=C(Cl)C=CC=C12	REAL300018562862	0	45	0.0	-43.49	356.30	11.18	-32.31
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=NC2=CC([N+](=O)[O-])=CC=C2O1	REAL300018562863	0	43	0.0	-44.84	334.90	6.34	-38.50
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=C(C(F)(F)F)SC=C1	REAL300018562864	0	39	0.0	-32.01	305.82	8.81	-23.20
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=NN1C1CCOCC1	REAL300018562865	0	50	0.0	-42.68	360.08	7.28	-35.40
C[C@]1(C[NH2+]C2CCCCC2(C)C(=O)[O-])C[C@@H]1C1=CC=CC=C1	REAL300018562866	0	49	0.0	-38.86	345.99	11.37	-27.49
CC1=NN(C2=CC(C)=CC=C2)C=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562867	0	52	0.0	-43.33	380.68	11.02	-32.31
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=NN1CC1CCC1	REAL300018562868	0	49	0.0	-41.61	355.39	9.20	-32.41
COC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C(OC)=C1	REAL300018562869	0	47	0.0	-34.77	343.27	7.31	-27.46
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C(F)(F)F)C=C1	REAL300018562870	0	42	0.0	-40.52	320.03	9.81	-30.71
CCN(CC1=CC=CC=C1)C1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1	REAL300018562871	0	60	0.0	-38.00	435.71	13.78	-24.22
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(OC(F)F)C=C1	REAL300018562872	0	43	0.0	-43.18	324.89	8.24	-34.94
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=CC(OC2=CC=CC=C2)=C1	REAL300018562873	0	50	0.0	-38.91	373.40	11.59	-27.32
CC1(C(=O)[O-])CCCCC1[NH2+]CC=CC1=CC=CC=C1[N+](=O)[O-]	REAL300018562874	0	45	0.0	-46.10	338.04	10.67	-35.43
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=CC(C(F)(F)F)=C1	REAL300018562875	0	42	0.0	-39.02	322.05	9.70	-29.32
COC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C(OC)=C1OC	REAL300018562876	0	51	0.0	-41.22	374.61	7.63	-33.59
COC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC=C1OCC1=CC=CC=C1	REAL300018562877	0	57	0.0	-45.76	424.96	11.86	-33.90
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300018562878	0	53	0.0	-40.50	396.90	11.94	-28.56
COC1=CC=C(Br)C=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562879	0	43	0.0	-37.44	337.17	8.59	-28.85
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=CC=C2)C=C1	REAL300018562880	0	49	0.0	-40.13	359.86	12.07	-28.06
COC1=CC(OC)=C(OC)C=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562881	0	51	0.0	-40.10	374.51	7.19	-32.91
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=CC(OCC2=CC=CC=C2)=C1	REAL300018562882	0	53	0.0	-44.11	399.06	11.90	-32.21
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=CC=C1Br	REAL300018562883	0	39	0.0	-38.45	300.50	9.21	-29.24
COC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1OCC1=CC=CC=C1	REAL300018562884	0	57	0.0	-46.94	428.28	11.79	-35.15
CC(C)(C)C1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1	REAL300018562885	0	51	0.0	-35.74	357.51	11.13	-24.61
CC1=NN(C2=CC=CC=C2)C=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562886	0	49	0.0	-43.29	359.20	10.35	-32.94
COC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC=C1OC(F)F	REAL300018562887	0	47	0.0	-44.48	352.96	8.17	-36.31
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=C(Br)C=C2)O1	REAL300018562888	0	46	0.0	-37.76	366.13	11.21	-26.55
CC1(C(=O)[O-])CCCCC1[NH2+]CC[C@@H]1C[C@H]1C1=CC=CC=C1	REAL300018562889	0	49	0.0	-37.90	353.60	11.55	-26.35
CC1=CC(C)=C(C=CC[NH2+]C2CCCCC2(C)C(=O)[O-])C(C)=C1	REAL300018562890	0	52	0.0	-41.41	377.73	11.72	-29.69
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=CC(CC2CCC2)=C1	REAL300018562891	0	52	0.0	-37.33	376.70	12.16	-25.17
CN1N=C2CCSCC2=C1C[NH2+]C1CCCCC1(C)C(=O)[O-]	REAL300018562892	0	47	0.0	-47.88	351.35	8.26	-39.62
CCOC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC=C1OC	REAL300018562893	0	50	0.0	-44.35	365.06	8.81	-35.54
CCCCCOC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1	REAL300018562894	0	55	0.0	-39.06	401.50	11.25	-27.81
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=CC([N+](=O)[O-])=C2)O1	REAL300018562895	0	48	0.0	-51.87	374.08	11.20	-40.67
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2)O1	REAL300018562896	0	48	0.0	-48.14	374.07	11.21	-36.93
COC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1Br	REAL300018562897	0	43	0.0	-45.12	334.38	8.65	-36.47
CCCCOC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1OC	REAL300018562898	0	56	0.0	-44.26	408.05	10.39	-33.87
CCCOC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1OC	REAL300018562899	0	53	0.0	-44.21	386.55	9.61	-34.60
C=CCOC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1OC	REAL300018562900	0	51	0.0	-44.68	377.96	9.39	-35.29
CCCCCCOC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1OC	REAL300018562901	0	62	0.0	-43.93	454.37	11.88	-32.05
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)O1	REAL300018562902	0	46	0.0	-37.76	361.57	11.11	-26.65
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=CC=C2Cl)O1	REAL300018562903	0	46	0.0	-44.77	364.89	11.06	-33.71
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(N2CCCCC2)C([N+](=O)[O-])=C1	REAL300018562904	0	56	0.0	-46.22	410.80	11.87	-34.35
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN(CC2=CC=CC=C2)C2=CC=CC=C12	REAL300018562905	0	56	0.0	-39.73	421.79	14.22	-25.51
CN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300018562906	0	56	0.0	-46.86	418.53	13.63	-33.23
CCCOC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1	REAL300018562907	0	49	0.0	-39.13	358.51	9.67	-29.46
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2Cl)O1	REAL300018562908	0	48	0.0	-42.29	388.45	11.70	-30.59
COC1=CC=C(C2=CC=C(C[NH2+]C3CCCCC3(C)C(=O)[O-])O2)C([N+](=O)[O-])=C1	REAL300018562909	0	52	0.0	-50.96	401.60	11.07	-39.89
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=CC=C2)O1	REAL300018562910	0	46	0.0	-42.86	345.89	10.53	-32.33
COC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC=C1OC(C)C	REAL300018562911	0	53	0.0	-44.29	383.53	9.47	-34.82
CCCOC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1OCC	REAL300018562912	0	56	0.0	-44.10	408.41	10.53	-33.57
CC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300018562913	0	44	0.0	-43.03	327.19	9.87	-33.16
CCOC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC=C1OCC1=CC=CC=C1	REAL300018562914	0	60	0.0	-45.59	446.82	12.78	-32.81
CCN1C2=C(C=CC=C2)C2=C1C=CC(C[NH2+]C1CCCCC1(C)C(=O)[O-])=C2	REAL300018562915	0	55	0.0	-42.95	406.23	13.45	-29.50
CC(C)C1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300018562916	0	50	0.0	-52.13	368.08	11.18	-40.95
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC(Br)=C2OCOC2=C1	REAL300018562917	0	42	0.0	-44.81	330.34	7.96	-36.85
CCOC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC=C1OCC(C)C	REAL300018562918	0	59	0.0	-43.85	428.51	11.21	-32.64
COC1=CC(Br)=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1OC	REAL300018562919	0	47	0.0	-44.07	361.90	8.40	-35.67
COC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC(OC)=C1	REAL300018562920	0	47	0.0	-38.54	341.02	7.35	-31.19
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC2=C(C=C1Br)OCO2	REAL300018562921	0	42	0.0	-35.31	326.06	7.96	-27.35
COC1=CC2=CC=C(C[NH2+]C3CCCCC3(C)C(=O)[O-])C=C2C=C1	REAL300018562922	0	49	0.0	-41.53	357.47	10.29	-31.24
CCCCOC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1OCC	REAL300018562923	0	59	0.0	-44.17	429.91	11.31	-32.86
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(CSC(F)F)O1	REAL300018562924	0	43	0.0	-37.89	345.12	9.28	-28.61
CCN(CC)C1=NC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])S1	REAL300018562925	0	49	0.0	-40.94	372.75	9.51	-31.43
CC1=CC=C(COC2=CC=C(C[NH2+]C3CCCCC3(C)C(=O)[O-])C=C2)C=C1	REAL300018562926	0	56	0.0	-41.79	418.33	12.61	-29.18
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(N2CCCCC2)C=C1	REAL300018562927	0	54	0.0	-36.48	374.24	10.09	-26.39
CN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1	REAL300018562928	0	54	0.0	-40.65	398.15	12.54	-28.11
COC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC(Cl)=C1OC	REAL300018562929	0	47	0.0	-42.08	363.98	8.49	-33.59
COC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1OCC(C)C	REAL300018562930	0	56	0.0	-44.83	410.00	10.22	-34.61
CCCOC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC=C1OC	REAL300018562931	0	53	0.0	-44.18	386.55	9.61	-34.57
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(Br)S1	REAL300018562932	0	36	0.0	-43.04	299.68	8.44	-34.60
CCOC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC(Cl)=C1OC	REAL300018562933	0	50	0.0	-45.03	385.83	9.42	-35.61
C=CCOC1=CC=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=C1	REAL300018562934	0	47	0.0	-37.50	347.25	9.49	-28.01
CCOC1=C(Cl)C=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1OC	REAL300018562935	0	50	0.0	-44.98	388.33	9.41	-35.57
CCCCOC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC=C1OC	REAL300018562936	0	56	0.0	-44.01	408.05	10.39	-33.62
CCCOC1=C(Cl)C=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1OCC	REAL300018562937	0	56	0.0	-44.83	429.19	11.17	-33.66
COC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1OC(F)F	REAL300018562938	0	47	0.0	-46.53	352.96	8.18	-38.35
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300018562939	0	45	0.0	-35.25	366.17	10.01	-25.24
CCOC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC=C1OC(F)F	REAL300018562940	0	50	0.0	-44.20	374.81	9.09	-35.11
CC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC(C)=C1OC(F)F	REAL300018562941	0	49	0.0	-42.35	362.96	9.73	-32.62
COC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC2=C1OCCO2	REAL300018562942	0	49	0.0	-42.73	358.96	7.68	-35.05
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=NC3=CC=CC=C3S2)O1	REAL300018562943	0	48	0.0	-52.44	382.27	10.04	-42.40
COC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC2=C1OCO2	REAL300018562944	0	46	0.0	-49.02	340.04	6.63	-42.39
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=NN(C2=CC=CC=C2)N=C1	REAL300018562945	0	45	0.0	-46.06	340.07	8.43	-37.63
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=CC=C2)S1	REAL300018562946	0	46	0.0	-37.22	350.84	11.45	-25.77
CCCOC1=C(Cl)C=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1OC	REAL300018562947	0	53	0.0	-44.86	409.83	10.21	-34.65
COC1=CC2=C(C=C1C[NH2+]C1CCCCC1(C)C(=O)[O-])OC(C)C2	REAL300018562948	0	51	0.0	-36.82	370.74	8.60	-28.22
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(N2C=CN=C2)C=C1	REAL300018562949	0	46	0.0	-43.86	337.26	11.19	-32.67
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=CC=C2F)O1	REAL300018562950	0	46	0.0	-46.23	356.44	10.62	-35.61
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC(Cl)=C2OCCOC2=C1	REAL300018562951	0	45	0.0	-42.82	345.75	8.35	-34.47
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(N2C=NC3=CC=CC=C32)C=C1	REAL300018562952	0	52	0.0	-45.09	388.17	13.47	-31.62
COC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC=C1OCC1=CC=CS1	REAL300018562953	0	54	0.0	-45.72	415.20	10.93	-34.79
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC(Cl)=C2OCCCOC2=C1	REAL300018562954	0	48	0.0	-45.97	366.68	9.10	-36.87
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=CC(OCC2=CC=CC=C2Cl)=C1	REAL300018562955	0	53	0.0	-43.11	412.22	12.48	-30.63
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN(C2=CC=CC=C2)N=C1	REAL300018562956	0	46	0.0	-44.13	346.61	9.82	-34.31
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=CC(Br)=C2)O1	REAL300018562957	0	46	0.0	-41.97	367.18	11.15	-30.82
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)S1	REAL300018562958	0	46	0.0	-37.63	367.56	11.97	-25.66
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN(CC2=CC=CC=C2)N=C1	REAL300018562959	0	49	0.0	-40.45	367.23	10.34	-30.11
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=CC=C2[N+](=O)[O-])O1	REAL300018562960	0	48	0.0	-40.29	368.97	11.88	-28.41
COC1=CC=C(C2=NC(C[NH2+]C3CCCCC3(C)C(=O)[O-])=CS2)C=C1	REAL300018562961	0	49	0.0	-36.19	378.88	8.82	-27.37
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(SC(F)(F)F)C=C1	REAL300018562962	0	43	0.0	-42.28	342.04	10.12	-32.16
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(OCC2=CC=CC(F)=C2)C=C1	REAL300018562963	0	53	0.0	-40.93	398.98	12.15	-28.78
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CN(CC2=CC=CC=C2Cl)N=C1	REAL300018562964	0	49	0.0	-46.01	382.14	10.80	-35.21
COC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C(Cl)=C1	REAL300018562965	0	43	0.0	-33.62	327.82	8.39	-25.23
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(OC(F)(F)F)C=C1	REAL300018562966	0	43	0.0	-41.99	331.63	8.45	-33.54
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2)S1	REAL300018562967	0	48	0.0	-46.66	381.67	12.09	-34.57
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=CC=C2[N+](=O)[O-])S1	REAL300018562968	0	48	0.0	-39.84	379.44	12.18	-27.66
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CSC2=CC=CC=C12	REAL300018562969	0	42	0.0	-38.92	322.54	10.01	-28.91
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC2=CC=CC=C2OC1	REAL300018562970	0	45	0.0	-42.35	331.71	9.14	-33.21
CC1=CC=C(C2=CC=C(C[NH2+]C3CCCCC3(C)C(=O)[O-])O2)C=C1	REAL300018562971	0	49	0.0	-37.33	366.24	11.28	-26.05
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(OCC2CCCO2)C=C1	REAL300018562972	0	54	0.0	-41.57	393.96	9.27	-32.30
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=C(F)C=C2)S1	REAL300018562973	0	46	0.0	-38.10	357.24	11.52	-26.58
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=C(C(F)(F)F)C=C2)S1	REAL300018562974	0	49	0.0	-38.60	389.53	12.45	-26.15
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(N2C=NC=N2)C(F)=C1	REAL300018562975	0	45	0.0	-49.42	342.15	11.37	-38.05
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(N2C=NC=N2)C=C1	REAL300018562976	0	45	0.0	-47.43	334.59	11.33	-36.10
CC1=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])SC2=NC(C)=NC(C)=C12	REAL300018562977	0	49	0.0	-40.57	365.00	9.06	-31.51
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=CC=C2Cl)S1	REAL300018562978	0	46	0.0	-38.43	367.74	11.97	-26.46
COC1=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=CC=C1OCC1=CC=NC=C1	REAL300018562980	0	56	0.0	-48.88	423.17	10.02	-38.86
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=CC=C2F)S1	REAL300018562981	0	46	0.0	-39.53	360.19	11.62	-27.91
COC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C(Cl)=C1OC	REAL300018562982	0	47	0.0	-38.01	362.44	8.40	-29.61
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(C2=CC=CS2)C=C1	REAL300018562983	0	46	0.0	-39.62	353.01	11.28	-28.34
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC2=CC=CC=C2S1	REAL300018562984	0	42	0.0	-36.60	321.98	10.24	-26.36
CC(C)OC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1	REAL300018562985	0	49	0.0	-40.21	354.53	9.48	-30.73
CCCCCCCOC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1	REAL300018562986	0	61	0.0	-39.06	444.50	12.81	-26.25
CC(C[NH2+]C1CCCCC1(C)C(=O)[O-])CC1=CC=C(C(C)(C)C)C=C1	REAL300018562987	0	60	0.0	-39.97	420.64	12.96	-27.01
CC(C)CC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1	REAL300018562988	0	51	0.0	-37.29	366.78	11.33	-25.96
CC1=CC=C(C2=CC=CC(C[NH2+]C3CCCCC3(C)C(=O)[O-])=C2)C=C1	REAL300018562989	0	52	0.0	-39.62	378.61	12.76	-26.86
COC1=CC=C(Br)C(C[NH2+]C2CCCCC2(C)C(=O)[O-])=C1	REAL300018562990	0	43	0.0	-39.86	332.65	8.49	-31.37
COC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300018562991	0	45	0.0	-46.98	338.51	9.41	-37.57
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC(Cl)=CC(Cl)=C1	REAL300018562992	0	39	0.0	-38.68	315.47	9.75	-28.93
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C2CCCCC2(C)C(=O)[O-])=C1	REAL300018562993	0	52	0.0	-38.51	378.10	12.82	-25.69
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=CC(OC(F)F)=C1	REAL300018562994	0	43	0.0	-41.26	322.25	8.26	-33.00
CCOC1=CC=C(C[NH2+]C2CCCCC2(C)C(=O)[O-])C=C1OCC	REAL300018562995	0	53	0.0	-44.26	386.91	9.73	-34.53
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300018562996	0	42	0.0	-42.23	334.87	10.09	-32.14
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(F)C=C1Br	REAL300018562997	0	39	0.0	-33.49	308.34	9.26	-24.23
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C2OC(F)(F)OC2=C1	REAL300018562998	0	42	0.0	-43.49	325.25	7.75	-35.74
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=CC(OC(F)(F)F)=C1	REAL300018562999	0	43	0.0	-39.46	328.99	8.47	-30.99
CC1(C(=O)[O-])CCCCC1[NH2+]CC1=CC=C(S(C)(=O)=O)C=C1	REAL300018563000	0	45	0.0	-47.78	346.34	6.18	-41.60
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C=C1F	REAL300018567823	0	49	0.0	-76.52	379.25	7.77	-68.75
CC1(C)CCCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567824	0	55	0.0	-65.37	378.58	7.50	-57.87
O=C([O-])C12CC(C[NH2+]CC3=CC(Cl)=CC=C3[N+](=O)[O-])(C1)OC21CCOCC1	REAL300018567826	0	48	0.0	-72.79	387.30	8.03	-64.76
CC(C)=CCCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567827	0	55	0.0	-66.58	399.78	8.04	-58.54
CC1(C)CC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)CC(C)(C)C1	REAL300018567828	0	61	0.0	-67.90	421.46	8.33	-59.57
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567829	0	59	0.0	-72.53	441.43	9.23	-63.30
O=C([O-])C12CC(C[NH2+]CC3=CC=C(C4=CC=CS4)C=C3)(C1)OC21CCOCC1	REAL300018567830	0	53	0.0	-75.95	419.94	9.66	-66.29
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC=CC=C4S3)(C1)OC21CCOCC1	REAL300018567831	0	49	0.0	-74.56	389.71	8.63	-65.93
CC(C)OC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C=C1	REAL300018567832	0	56	0.0	-74.78	421.85	7.90	-66.88
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=CC=C1F	REAL300018567833	0	49	0.0	-76.73	377.48	7.65	-69.08
CC1CCC(C)C([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C1	REAL300018567834	0	55	0.0	-66.75	382.18	7.46	-59.29
O=C([O-])C12CC(C[NH2+]CC3=C4NC=CC4=CC=C3)(C1)OC21CCOCC1	REAL300018567835	0	50	0.0	-75.03	383.68	7.08	-67.95
O=C([O-])C12CC(C[NH2+]CC3=CSC([N+](=O)[O-])=C3)(C1)OC21CCOCC1	REAL300018567836	0	45	0.0	-87.41	370.81	6.75	-80.66
CC1CC(C)CC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C1	REAL300018567837	0	55	0.0	-68.03	392.38	7.58	-60.45
CC(C)CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C=C1	REAL300018567838	0	58	0.0	-71.74	433.77	9.73	-62.01
CC1=CC(C)=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=C1	REAL300018567839	0	52	0.0	-72.41	395.14	8.40	-64.01
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C=C1[N+](=O)[O-]	REAL300018567840	0	52	0.0	-89.70	406.29	7.68	-82.02
O=C([O-])C12CC(C[NH2+]CC3=CC(Cl)=CC(Cl)=C3)(C1)OC21CCOCC1	REAL300018567841	0	46	0.0	-78.52	385.78	8.09	-70.43
CC1=CC=CC(C)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567842	0	52	0.0	-70.16	384.62	8.09	-62.07
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(OC(F)F)=C3)(C1)OC21CCOCC1	REAL300018567843	0	50	0.0	-76.36	390.02	6.53	-69.83
O=C([O-])C12CC(C[NH2+]CC3=NC=CS3)(C1)OC21CCOCC1	REAL300018567844	0	42	0.0	-71.51	337.31	4.20	-67.31
O=C([O-])C12CC(CNCC3=NC=CS3)(C1)OC21CCOCC1	REAL300018567844	1	41	-1.0	-48.42	334.14	2.84	-45.58
CC(C)C1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)CC1	REAL300018567845	0	58	0.0	-67.34	400.66	8.41	-58.93
O=C([O-])C12CC(C[NH2+]CC3=CN=CN=C3)(C1)OC21CCOCC1	REAL300018567846	0	44	0.0	-78.95	340.39	4.96	-73.99
O=C([O-])C12CC(C[NH2+]CC3=CC=C4OC(F)(F)OC4=C3)(C1)OC21CCOCC1	REAL300018567847	0	49	0.0	-85.71	391.92	6.18	-79.53
O=C([O-])C12CC(C[NH2+]CC3=CC=NC4=CC=CC=C34)(C1)OC21CCOCC1	REAL300018567848	0	51	0.0	-81.26	388.96	7.32	-73.94
CS(=O)(=O)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C=C1	REAL300018567849	0	52	0.0	-85.44	413.26	4.57	-80.87
CC1CCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567850	0	49	0.0	-65.61	348.93	6.83	-58.78
CC(CCOCC1=CC=CC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567851	0	59	0.0	-70.23	442.44	8.41	-61.82
O=C([O-])C12CC(C[NH2+]C3CC(C4=CC=C(Cl)C=C4)C3)(C1)OC21CCOCC1	REAL300018567852	0	53	0.0	-74.99	411.28	9.29	-65.70
O=C([O-])C12CC(C[NH2+]C3CCOCC3)(C1)OC21CCOCC1	REAL300018567853	0	47	0.0	-69.77	341.46	4.00	-65.77
CC(C)CCCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567854	0	57	0.0	-65.82	408.38	8.12	-57.70
CCCCC(CC)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567855	0	54	0.0	-66.66	389.47	7.52	-59.14
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C2=CC=CC=C12	REAL300018567856	0	56	0.0	-76.65	421.85	8.54	-68.11
CCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)S1	REAL300018567857	0	49	0.0	-70.99	385.91	7.77	-63.22
O=C([O-])C12CC(C[NH2+]CC3=CCCOC3)(C1)OC21CCOCC1	REAL300018567858	0	48	0.0	-72.38	359.57	4.87	-67.51
CN1C2=CC=CC=C2N=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567859	0	52	0.0	-79.52	399.78	7.42	-72.10
O=C([O-])C12CC(C[NH2+]CC3=CC=C4OCCC4=C3)(C1)OC21CCOCC1	REAL300018567860	0	51	0.0	-75.72	386.65	6.79	-68.93
O=C([O-])C12CC(C[NH2+]CC3=CC=C(N4CCCC4)N=C3)(C1)OC21CCOCC1	REAL300018567861	0	57	0.0	-77.90	426.25	6.99	-70.91
O=C([O-])C12CC(C[NH2+]CC3=CN=CS3)(C1)OC21CCOCC1	REAL300018567862	0	42	0.0	-74.91	337.07	4.33	-70.58
O=C([O-])C12CC(C[NH2+]CC3=C4C=CNC4=CC=C3)(C1)OC21CCOCC1	REAL300018567863	0	50	0.0	-71.50	383.50	7.10	-64.40
CN1C=NC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567864	0	46	0.0	-77.57	352.47	6.22	-71.35
O=C([O-])C12CC(C[NH2+]CC3=CC=C4C=CNC4=C3)(C1)OC21CCOCC1	REAL300018567865	0	50	0.0	-75.84	383.69	7.11	-68.73
CC1=NN(C)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=C1	REAL300018567866	0	49	0.0	-79.55	375.08	5.21	-74.34
CC(CC1=CC=CS1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567867	0	49	0.0	-65.03	377.69	7.49	-57.54
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=C3OC(F)(F)O4)(C1)OC21CCOCC1	REAL300018567868	0	49	0.0	-76.46	390.32	6.04	-70.42
CC1=CC(F)=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567869	0	49	0.0	-76.87	373.52	7.77	-69.10
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567870	0	61	0.0	-68.05	430.57	9.98	-58.07
CN(C)C1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567871	0	54	0.0	-65.81	402.02	6.97	-58.84
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(C4=CC=CN=C4)=C3)(C1)OC21CCOCC1	REAL300018567872	0	55	0.0	-76.27	419.99	8.59	-67.68
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(C4=CC=NC=C4)=C3)(C1)OC21CCOCC1	REAL300018567873	0	55	0.0	-77.81	420.19	8.60	-69.21
O=C([O-])C12CC(C[NH2+]CC3=CSC=N3)(C1)OC21CCOCC1	REAL300018567874	0	42	0.0	-71.15	336.94	4.09	-67.06
O=C([O-])C12CC(CNCC3=CSC=N3)(C1)OC21CCOCC1	REAL300018567874	1	41	-1.0	-49.63	332.84	2.66	-46.97
O=C([O-])C12CC(C[NH2+]C3CCN(C4=CN=CC=N4)CC3)(C1)OC21CCOCC1	REAL300018567875	0	56	0.0	-75.79	412.46	4.88	-70.91
CC1=NNC(C)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567876	0	49	0.0	-75.68	372.83	4.61	-71.07
CC(C)(C)N1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C=N1	REAL300018567877	0	55	0.0	-73.74	413.54	6.77	-66.97
CN1N=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567878	0	46	0.0	-79.40	352.94	4.65	-74.75
O=C([O-])C12CC(C[NH2+]CC3=CN=C(N4CCCC4)N=C3)(C1)OC21CCOCC1	REAL300018567879	0	56	0.0	-80.24	419.79	6.83	-73.41
CC(C)C1=NN(C)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567880	0	55	0.0	-76.34	417.55	6.72	-69.62
COCCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=C1	REAL300018567881	0	57	0.0	-73.72	435.75	6.45	-67.27
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C=C1Cl	REAL300018567882	0	50	0.0	-79.07	398.06	6.91	-72.16
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567883	0	58	0.0	-75.66	432.16	8.52	-67.14
COC1=NC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567884	0	49	0.0	-71.69	378.04	3.86	-67.83
O=C([O-])C12CC(C[NH2+]CC3=CC=C(Br)C=N3)(C1)OC21CCOCC1	REAL300018567885	0	45	0.0	-72.93	367.06	5.73	-67.20
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=NC=CC=C34)(C1)OC21CCOCC1	REAL300018567886	0	51	0.0	-80.77	388.62	7.31	-73.46
CC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)S1	REAL300018567887	0	45	0.0	-74.41	359.23	5.02	-69.39
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=C3OCCO4)(C1)OC21CCOCC1	REAL300018567888	0	52	0.0	-71.72	395.42	6.27	-65.45
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=C3OCCCO4)(C1)OC21CCOCC1	REAL300018567889	0	55	0.0	-71.77	410.62	6.97	-64.80
O=C([O-])C12CC(C[NH2+]C3CC(C4=CC=CC(Cl)=C4)C3)(C1)OC21CCOCC1	REAL300018567890	0	53	0.0	-73.50	411.41	9.30	-64.20
O=C([O-])C12CC(C[NH2+]C3CC(C4=CC=CC=C4Cl)C3)(C1)OC21CCOCC1	REAL300018567891	0	53	0.0	-73.37	409.28	9.17	-64.20
O=C([O-])C12CC(C[NH2+]CC3=CN=C(C4=CC=CC=C4)N=C3)(C1)OC21CCOCC1	REAL300018567892	0	54	0.0	-82.53	421.72	8.33	-74.20
CCCN1C2=CC=CC=C2N=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567893	0	58	0.0	-76.40	438.36	9.13	-67.27
CCCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=C1	REAL300018567894	0	56	0.0	-72.29	423.62	7.97	-64.32
CC(CN1C=NC=N1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567895	0	48	0.0	-73.81	364.80	7.14	-66.67
C#CCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C=C1	REAL300018567896	0	55	0.0	-75.96	431.21	8.59	-67.37
O=C([O-])C12CC(C[NH2+]CC3=CC(C4=CC=CC=C4)=CS3)(C1)OC21CCOCC1	REAL300018567897	0	53	0.0	-72.66	416.81	9.53	-63.13
CC1=C2C=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCOCC3)O4)C=NC2=NN1	REAL300018567898	0	51	0.0	-89.58	395.39	5.60	-83.98
CC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C=N1	REAL300018567899	0	47	0.0	-80.32	364.03	5.03	-75.29
CCC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)S1	REAL300018567900	0	48	0.0	-74.35	380.71	5.77	-68.58
O=C([O-])C12CC(C[NH2+]CC3=CC=CC=C3N3C=NC=N3)(C1)OC21CCOCC1	REAL300018567901	0	52	0.0	-66.10	396.69	10.18	-55.92
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C(C2=CC=CN=C2)=N1	REAL300018567902	0	55	0.0	-73.41	424.84	6.32	-67.09
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C(C2=CC=NC=C2)=N1	REAL300018567903	0	55	0.0	-78.63	426.72	6.50	-72.13
O=C([O-])C12CC(C[NH2+]CC3=CN=C4C=CC=CN34)(C1)OC21CCOCC1	REAL300018567904	0	49	0.0	-79.22	377.61	7.39	-71.83
CN(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)S1	REAL300018567905	0	50	0.0	-72.10	392.99	5.96	-66.14
CC(C)OC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=C1	REAL300018567906	0	56	0.0	-71.95	420.04	7.80	-64.15
CC(C)C1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=CS1	REAL300018567907	0	51	0.0	-70.60	400.09	6.12	-64.48
CC(C)C1=NC(CNCC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=CS1	REAL300018567907	1	50	-1.0	-50.08	397.11	4.73	-45.35
O=C([O-])C12CC(C[NH2+]CC3=CSC(C4CC4)=N3)(C1)OC21CCOCC1	REAL300018567908	0	49	0.0	-71.05	388.77	6.31	-64.74
O=C([O-])C12CC(CNCC3=CSC(C4CC4)=N3)(C1)OC21CCOCC1	REAL300018567908	1	48	-1.0	-49.32	386.46	4.85	-44.47
CCC1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=CS1	REAL300018567909	0	48	0.0	-68.50	378.81	5.42	-63.08
CCC1=NC(CNCC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=CS1	REAL300018567909	1	47	-1.0	-50.03	377.39	4.16	-45.87
CC(CCC1=CC=CC(F)=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567910	0	55	0.0	-72.79	414.13	9.14	-63.65
CC1=CC=CC(CCC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=C1	REAL300018567911	0	58	0.0	-69.62	429.13	9.74	-59.88
CC1=CC=C(CCC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C=C1	REAL300018567912	0	58	0.0	-69.44	429.13	9.74	-59.70
O=C([O-])C12CC(C[NH2+]C3CCC(F)(F)CC3)(C1)OC21CCOCC1	REAL300018567913	0	49	0.0	-74.71	361.46	6.51	-68.20
O=C([O-])C12CC(C[NH2+]C3CC[NH+](CC4CC4)CC3)(C1)OC21CCOCC1	REAL300018567914	0	59	1.0	-132.33	419.60	8.49	-123.84
O=C([O-])C12CC(C[NH2+]C3CCN(CC4CC4)CC3)(C1)OC21CCOCC1	REAL300018567914	1	58	0.0	-67.24	415.29	5.98	-61.26
CC(C)(C)C1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=CS1	REAL300018567915	0	54	0.0	-70.29	419.03	6.63	-63.66
CC(C)(C)C1=NC(CNCC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=CS1	REAL300018567915	1	53	-1.0	-49.50	414.94	5.20	-44.30
O=C([O-])C12CC(C[NH2+]CC3=CC4=NC=CN=C4C=C3)(C1)OC21CCOCC1	REAL300018567916	0	50	0.0	-80.23	386.81	5.37	-74.86
O=C([O-])C12CC(C[NH2+]CC3=CN4C=C(Cl)C=CC4=N3)(C1)OC21CCOCC1	REAL300018567917	0	49	0.0	-74.74	396.02	8.10	-66.64
CC(C)(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)S1	REAL300018567918	0	54	0.0	-73.79	419.37	6.85	-66.94
CC(C)C[NH+]1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)CC1	REAL300018567919	0	61	1.0	-131.67	426.68	8.41	-123.26
CC(C)CN1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)CC1	REAL300018567919	1	60	0.0	-68.60	427.74	6.46	-62.14
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=C(C)S1	REAL300018567920	0	49	0.0	-71.91	381.41	7.61	-64.30
CC([NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2)C1CCCC1	REAL300018567921	0	52	0.0	-67.35	366.34	7.01	-60.34
C#CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C=C1	REAL300018567922	0	52	0.0	-77.47	409.72	7.82	-69.65
CC(C)(C)[NH+]1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)CC1	REAL300018567923	0	61	1.0	-125.48	415.49	7.58	-117.90
CC(C)(C)N1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)CC1	REAL300018567923	1	60	0.0	-67.02	413.88	5.46	-61.56
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=CC=C1SC	REAL300018567924	0	54	0.0	-79.46	421.44	7.40	-72.06
O=C([O-])C12CC(C[NH2+]CC3=CC(C4=CC=CC=C4)=NN3)(C1)OC21CCOCC1	REAL300018567925	0	53	0.0	-82.54	411.93	6.99	-75.55
C=CCCC(CC)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567926	0	52	0.0	-66.32	378.67	7.19	-59.13
CCN1C=CN=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567927	0	49	0.0	-74.74	374.26	6.31	-68.43
CCN1C=CN=C1CNCC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567927	1	48	-1.0	-51.86	367.02	4.97	-46.89
CCOCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567928	0	49	0.0	-65.14	361.58	4.64	-60.50
CCCC(CC1=CC=CC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567929	0	58	0.0	-66.22	420.53	9.64	-56.58
O=C([O-])C12CC(C[NH2+]CC3=CN(C4=CC=CC=C4)N=N3)(C1)OC21CCOCC1	REAL300018567930	0	52	0.0	-80.26	405.43	6.89	-73.37
O=C([O-])C12CC(CNCC3=CN(C4=CC=CC=C4)N=N3)(C1)OC21CCOCC1	REAL300018567930	1	51	-1.0	-55.25	402.93	5.45	-49.80
CCN1N=C(C)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=C1C	REAL300018567931	0	55	0.0	-75.40	416.04	6.73	-68.67
C=CCC(C)C(C)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567932	0	52	0.0	-66.99	376.27	7.08	-59.91
CC(C)CCC1CCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567933	0	61	0.0	-67.48	433.58	9.19	-58.29
CCCCC1CCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567934	0	58	0.0	-67.34	417.17	8.69	-58.65
CN1N=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C2=CC=CC=C21	REAL300018567935	0	52	0.0	-72.92	400.71	6.87	-66.05
CN1C=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=N1	REAL300018567936	0	46	0.0	-69.58	353.64	4.66	-64.92
CN1C=CC(CNCC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=N1	REAL300018567936	1	45	-1.0	-52.80	352.23	3.40	-49.40
O=C([O-])C12CC(C[NH2+]CC3=C4C=CC=CC4=NN3)(C1)OC21CCOCC1	REAL300018567937	0	49	0.0	-85.04	379.41	5.67	-79.37
O=C([O-])C12CC(C[NH2+]CC3=NNC4=CC=CC=C43)(C1)OC21CCOCC1	REAL300018567937	1	49	0.0	-75.35	379.41	5.71	-69.64
CN(C)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C=C1F	REAL300018567938	0	54	0.0	-77.84	411.84	6.50	-71.34
O=C([O-])C12CC(C[NH2+]CC3=NC=CN3CC(F)(F)F)(C1)OC21CCOCC1	REAL300018567939	0	49	0.0	-76.92	389.73	6.54	-70.38
O=C([O-])C12CC(CNCC3=NC=CN3CC(F)(F)F)(C1)OC21CCOCC1	REAL300018567939	1	48	-1.0	-52.68	387.69	5.14	-47.54
CC1(C)CC2=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCOCC3)O4)=CC=C2O1	REAL300018567940	0	57	0.0	-77.29	429.73	8.32	-68.97
CC1=NSC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=C1	REAL300018567941	0	45	0.0	-78.19	359.08	5.47	-72.72
O=C([O-])C12CC(C[NH2+]CC3=COC(C4=CC=CC=C4)=N3)(C1)OC21CCOCC1	REAL300018567942	0	52	0.0	-75.59	408.98	5.52	-70.07
O=C([O-])C12CC(CNCC3=COC(C4=CC=CC=C4)=N3)(C1)OC21CCOCC1	REAL300018567942	1	51	-1.0	-51.91	404.68	3.97	-47.94
CC(CC1=CSC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567943	0	49	0.0	-66.68	376.47	7.27	-59.41
O=C([O-])C12CC(C[NH2+]CC3CCCCCCC3)(C1)OC21CCOCC1	REAL300018567944	0	58	0.0	-71.07	395.33	8.10	-62.97
CC1=CSC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=N1	REAL300018567945	0	45	0.0	-71.60	358.91	4.82	-66.78
CC1=CSC(CNCC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=N1	REAL300018567945	1	44	-1.0	-48.06	354.61	3.27	-44.79
CC1=CC=CC(C2=NNC=C2C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=C1	REAL300018567946	0	56	0.0	-75.66	430.21	7.60	-68.06
CC1=NC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567947	0	48	0.0	-74.56	360.70	5.75	-68.81
CC(CSC(C)(C)C)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567948	0	55	0.0	-64.22	407.05	7.71	-56.51
CN(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)N1C	REAL300018567949	0	54	0.0	-78.08	411.14	6.11	-71.97
O=C([O-])C12CC(C[NH2+]CC3=NC(C4=CC=CC=C4)=CN3)(C1)OC21CCOCC1	REAL300018567950	0	53	0.0	-76.72	409.69	7.26	-69.46
O=C([O-])C12CC(CNCC3=NC(C4=CC=CC=C4)=CN3)(C1)OC21CCOCC1	REAL300018567950	1	52	-1.0	-54.13	408.95	5.95	-48.18
CC(C)OCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567951	0	52	0.0	-66.49	383.65	5.51	-60.98
CC(C)COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C=C1	REAL300018567952	0	59	0.0	-74.52	445.53	8.77	-65.75
COCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C=C1	REAL300018567953	0	57	0.0	-76.87	437.56	6.54	-70.33
COCC(CC(C)C)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567954	0	55	0.0	-65.30	398.20	5.90	-59.40
O=C([O-])C12CC(C[NH2+]C3CCCOC3)(C1)OC21CCOCC1	REAL300018567955	0	47	0.0	-68.13	340.73	3.97	-64.16
CC1(C)CCCC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C1	REAL300018567956	0	58	0.0	-70.68	406.43	8.23	-62.45
CC1=CC(N(C)C)=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567957	0	57	0.0	-71.01	419.60	8.11	-62.90
CC1(C)CCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567958	0	52	0.0	-65.26	368.94	7.35	-57.91
O=C([O-])C12CC(C[NH2+]CC3=CC=C4CCCC4=C3)(C1)OC21CCOCC1	REAL300018567959	0	53	0.0	-72.86	397.83	8.99	-63.87
CC1=CC=CC=C1CC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567960	0	55	0.0	-67.14	403.43	8.82	-58.32
CC1=CC=CC(CC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=C1	REAL300018567961	0	55	0.0	-67.18	407.65	9.01	-58.17
COC1=CC2=C(C=C1C[NH2+]CC13CC(C(=O)[O-])(C1)C1(CCOCC1)O3)OCO2	REAL300018567962	0	53	0.0	-74.46	406.43	5.10	-69.36
COC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)SC=C1	REAL300018567963	0	47	0.0	-66.39	372.45	5.49	-60.90
CC(C)COC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=C1	REAL300018567964	0	59	0.0	-72.03	443.73	8.67	-63.36
O=C([O-])C12CC(C[NH2+]CC3=CC=C(F)C4=CC=CC=C34)(C1)OC21CCOCC1	REAL300018567965	0	52	0.0	-80.12	399.06	9.22	-70.90
O=C([O-])C12CC(C[NH2+]CCC3CCOCC3)(C1)OC21CCOCC1	REAL300018567966	0	53	0.0	-74.27	385.99	5.59	-68.68
O=C([O-])C12CC(C[NH2+]CC3CCSCC3)(C1)OC21CCOCC1	REAL300018567967	0	50	0.0	-75.86	373.15	7.10	-68.76
CC(C)COC1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567968	0	59	0.0	-67.56	443.86	8.87	-58.69
O=C([O-])C12CC(C[NH2+]CC3CCCCCC3)(C1)OC21CCOCC1	REAL300018567969	0	55	0.0	-69.44	382.95	7.73	-61.71
CC1(C)CC2=CC=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCOCC3)O4)=C2O1	REAL300018567970	0	57	0.0	-67.97	429.53	8.30	-59.67
O=C([O-])C12CC(C[NH2+]CC3=C(Cl)C=NC=C3Cl)(C1)OC21CCOCC1	REAL300018567971	0	45	0.0	-67.99	376.02	6.09	-61.90
O=C([O-])C12CC(CNCC3=C(Cl)C=NC=C3Cl)(C1)OC21CCOCC1	REAL300018567971	1	44	-1.0	-47.15	373.41	4.68	-42.47
O=C([O-])C12CC(C[NH2+]CC3=NC4=C(CCCC4)S3)(C1)OC21CCOCC1	REAL300018567972	0	52	0.0	-70.90	401.05	6.80	-64.10
O=C([O-])C12CC(CNCC3=NC4=C(CCCC4)S3)(C1)OC21CCOCC1	REAL300018567972	1	51	-1.0	-49.08	397.87	5.44	-43.64
O=C([O-])C12CC(C[NH2+]CC3=CC=NC=C3Br)(C1)OC21CCOCC1	REAL300018567973	0	45	0.0	-73.38	363.17	5.89	-67.49
O=C([O-])C12CC(CNCC3=CC=NC=C3Br)(C1)OC21CCOCC1	REAL300018567973	1	44	-1.0	-48.92	361.87	4.44	-44.48
O=C([O-])C12CC(C[NH2+]CC3=CC=NC=C3Cl)(C1)OC21CCOCC1	REAL300018567974	0	45	0.0	-74.15	359.57	5.79	-68.36
CC(C)(C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2)N1CCOCC1	REAL300018567975	0	58	0.0	-70.93	405.53	4.09	-66.84
CCC([NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2)C1CCCC1	REAL300018567976	0	55	0.0	-65.54	383.96	7.67	-57.87
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=NN1C	REAL300018567977	0	49	0.0	-71.33	374.68	5.26	-66.07
CC1=CC(CNCC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=NN1C	REAL300018567977	1	48	-1.0	-52.48	370.59	3.83	-48.65
CC(CC1=CC=C(F)C=C1Cl)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567978	0	52	0.0	-67.31	401.72	9.24	-58.07
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C(C2=CC=CC=C2)=N1	REAL300018567979	0	56	0.0	-75.40	431.76	8.24	-67.16
CCC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C=N1	REAL300018567980	0	50	0.0	-78.93	383.72	5.53	-73.40
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(N4C=CC=N4)=C3)(C1)OC21CCOCC1	REAL300018567981	0	53	0.0	-77.03	410.74	8.28	-68.75
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=NO1	REAL300018567982	0	45	0.0	-73.28	349.25	5.23	-68.05
CC1=CC(CNCC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=NO1	REAL300018567982	1	44	-1.0	-49.70	344.95	3.69	-46.01
CCN1C=NC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567983	0	49	0.0	-75.16	369.10	7.23	-67.93
CC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)N1C	REAL300018567984	0	49	0.0	-77.56	373.06	6.01	-71.55
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC=NC=C4C=C3)(C1)OC21CCOCC1	REAL300018567985	0	51	0.0	-79.02	391.77	7.43	-71.59
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=NNC=C43)(C1)OC21CCOCC1	REAL300018567986	0	49	0.0	-83.72	378.44	5.78	-77.94
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=CNN=C43)(C1)OC21CCOCC1	REAL300018567987	0	49	0.0	-69.28	378.60	5.77	-63.51
O=C([O-])C12CC(C[NH2+]CC3=CN=C4CCCN34)(C1)OC21CCOCC1	REAL300018567988	0	50	0.0	-76.92	378.33	6.66	-70.26
CS(=O)(=O)N1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)CC1	REAL300018567989	0	54	0.0	-78.47	404.03	2.78	-75.69
O=C([O-])C12CC(C[NH2+]CC3=CC=C(F)C=N3)(C1)OC21CCOCC1	REAL300018567990	0	45	0.0	-73.66	352.14	5.20	-68.46
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)SC=N1	REAL300018567991	0	45	0.0	-74.66	356.23	4.84	-69.82
COC1=CC(F)=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=C1	REAL300018567992	0	50	0.0	-75.85	386.68	6.32	-69.53
CC(CC1=CN=CC=N1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCOCC1)O2	REAL300018567993	0	50	0.0	-66.29	375.10	5.41	-60.88
CC(C)(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C=N1	REAL300018567994	0	56	0.0	-79.80	424.18	7.00	-72.80
CC1=NOC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=C1	REAL300018567995	0	45	0.0	-80.15	349.25	5.26	-74.89
CC1=NOC(CNCC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)=C1	REAL300018567995	1	44	-1.0	-49.50	344.95	3.72	-45.78
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C=CO1	REAL300018567996	0	46	0.0	-72.43	352.19	5.87	-66.56
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCOCC2)O3)C(Cl)=C1	REAL300018567997	0	49	0.0	-68.54	386.43	8.19	-60.35
O=C([O-])C12CC(C[NH2+]CC3=CC=C([N+](=O)[O-])C(Cl)=C3)(C1)OC21CCOCC1	REAL300018567998	0	48	0.0	-91.00	391.44	7.99	-83.01
O=C([O-])C12CC(C[NH2+]CCC3=CC=CC(Cl)=C3)(C1)OC21CCOCC1	REAL300018567999	0	49	0.0	-75.49	389.68	8.31	-67.18
O=C([O-])C12CC(C[NH2+]CC3=NOC=C3)(C1)OC21CCOCC1	REAL300018568000	0	42	0.0	-73.62	327.51	4.37	-69.25
O=C([O-])C12CC(CNCC3=NOC=C3)(C1)OC21CCOCC1	REAL300018568000	1	41	-1.0	-50.20	323.78	2.92	-47.28
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1F	REAL300018569256	0	45	0.0	-72.46	356.96	9.00	-63.46
CC1(C)CCCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569257	0	51	0.0	-60.81	356.40	8.73	-52.08
O=C([O-])C12CC(C[NH2+]CC3=CC(Cl)=CC=C3[N+](=O)[O-])(C1)OC21CCC1	REAL300018569259	0	44	0.0	-70.07	367.47	9.39	-60.68
CC(C)=CCCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569260	0	51	0.0	-63.72	379.51	9.40	-54.32
CC1(C)CC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC(C)(C)C1	REAL300018569261	0	57	0.0	-64.33	400.95	9.62	-54.71
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569262	0	55	0.0	-68.99	419.80	10.49	-58.50
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(Cl)=C1OC	REAL300018569263	0	50	0.0	-71.28	405.53	8.09	-63.19
O=C([O-])C12CC(C[NH2+]CC3=CC=C(C4=CC=CS4)C=C3)(C1)OC21CCC1	REAL300018569264	0	49	0.0	-72.21	398.30	10.93	-61.28
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC=CC=C4S3)(C1)OC21CCC1	REAL300018569265	0	45	0.0	-71.01	368.55	9.90	-61.11
CC(C)OC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1	REAL300018569266	0	52	0.0	-70.84	399.53	9.14	-61.70
CC(C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2)CC1=CC=C(C(C)(C)C)C=C1	REAL300018569267	0	63	0.0	-68.70	463.86	12.68	-56.02
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CC=C1F	REAL300018569268	0	45	0.0	-74.15	357.65	9.01	-65.14
CC1CCC(C)C([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C1	REAL300018569269	0	51	0.0	-63.82	362.98	8.84	-54.98
O=C([O-])C12CC(C[NH2+]CC3=C4NC=CC4=CC=C3)(C1)OC21CCC1	REAL300018569270	0	46	0.0	-71.61	362.53	8.36	-63.25
O=C([O-])C12CC(C[NH2+]CC3=CSC([N+](=O)[O-])=C3)(C1)OC21CCC1	REAL300018569271	0	41	0.0	-83.99	350.98	8.11	-75.88
O=C([O-])C12CC(C[NH2+]CC3=CC=CC=C3N3CCOCC3)(C1)OC21CCC1	REAL300018569272	0	55	0.0	-66.52	415.51	7.88	-58.64
CC1CC(C)CC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C1	REAL300018569273	0	51	0.0	-62.09	363.36	9.05	-53.04
CC(C)CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1	REAL300018569274	0	54	0.0	-67.98	412.13	10.99	-56.99
CC1=CC=C(C2=CC=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)=C2)C=C1	REAL300018569275	0	55	0.0	-71.62	426.55	12.39	-59.23
CC1=CC(C)=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569276	0	48	0.0	-68.22	373.75	9.63	-58.59
COC1=CC=C(Br)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569277	0	46	0.0	-64.28	375.83	8.19	-56.09
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1[N+](=O)[O-]	REAL300018569278	0	48	0.0	-86.95	386.46	9.04	-77.91
O=C([O-])C12CC(C[NH2+]CC3=CC(Cl)=CC(Cl)=C3)(C1)OC21CCC1	REAL300018569279	0	42	0.0	-74.86	364.63	9.36	-65.50
CC1=CC=CC(C)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569280	0	48	0.0	-66.57	363.41	9.37	-57.20
CC1=CC=CC=C1C1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569281	0	55	0.0	-70.37	426.99	12.39	-57.98
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(OC(F)F)=C3)(C1)OC21CCC1	REAL300018569282	0	46	0.0	-73.91	370.19	7.89	-66.02
CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1OCC	REAL300018569283	0	56	0.0	-74.76	432.70	9.33	-65.43
CC(C)C1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC1	REAL300018569284	0	54	0.0	-64.19	385.72	9.42	-54.77
O=C([O-])C12CC(C[NH2+]CC3=CC=C(Cl)C(C(F)(F)F)=C3)(C1)OC21CCC1	REAL300018569285	0	45	0.0	-79.18	382.83	9.72	-69.46
O=C([O-])C12CC(C[NH2+]CC3=CC=C(F)C=C3Br)(C1)OC21CCC1	REAL300018569286	0	42	0.0	-69.09	353.62	8.93	-60.16
O=C([O-])C12CC(C[NH2+]CC3=CC=C4OC(F)(F)OC4=C3)(C1)OC21CCC1	REAL300018569287	0	45	0.0	-81.87	370.77	7.46	-74.41
O=C([O-])C12CC(C[NH2+]CC3=CC=NC4=CC=CC=C34)(C1)OC21CCC1	REAL300018569288	0	47	0.0	-76.60	366.58	8.58	-68.02
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(OC(F)(F)F)=C3)(C1)OC21CCC1	REAL300018569289	0	46	0.0	-74.04	376.93	8.10	-65.94
CS(=O)(=O)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1	REAL300018569290	0	48	0.0	-81.69	391.62	5.83	-75.86
COC1=CC=CC=C1C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1	REAL300018569291	0	56	0.0	-71.79	439.15	11.37	-60.42
CC(CCOCC1=CC=CC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569292	0	55	0.0	-66.72	421.23	9.69	-57.03
O=C([O-])C12CC(C[NH2+]C3CC(C4=CC=C(Cl)C=C4)C3)(C1)OC21CCC1	REAL300018569293	0	49	0.0	-71.41	390.75	10.66	-60.75
O=C([O-])C12CC(C[NH2+]CC3=CC=C(C4=CC=C(Cl)C=C4)C=C3)(C1)OC21CCC1	REAL300018569294	0	52	0.0	-72.39	421.18	12.23	-60.16
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(C4=CC=C(Cl)C=C4)=C3)(C1)OC21CCC1	REAL300018569295	0	52	0.0	-73.25	421.87	12.23	-61.02
CC(C)CCCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569296	0	53	0.0	-62.95	387.86	9.45	-53.50
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C2=CC=CC=C12	REAL300018569297	0	52	0.0	-72.04	399.46	9.81	-62.23
CCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)S1	REAL300018569298	0	45	0.0	-67.55	364.76	9.04	-58.51
CN1C2=CC=CC=C2N=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569299	0	48	0.0	-74.88	377.39	8.69	-66.19
O=C([O-])C12CC(C[NH2+]CC3=CC=C4OCCC4=C3)(C1)OC21CCC1	REAL300018569300	0	47	0.0	-73.19	366.82	8.14	-65.05
O=C([O-])C12CC(C[NH2+]CC3=CSC(Br)=C3)(C1)OC21CCC1	REAL300018569301	0	39	0.0	-71.92	342.59	7.99	-63.93
O=C([O-])C12CC(C[NH2+]CC3=CC=CC=C3OCC3=CC=NC=C3)(C1)OC21CCC1	REAL300018569302	0	55	0.0	-68.06	435.89	9.94	-58.12
O=C([O-])C12CC(C[NH2+]CC3=CC=CC=C3OCC3=CC=CN=C3)(C1)OC21CCC1	REAL300018569303	0	55	0.0	-65.94	435.67	9.88	-56.06
O=C([O-])C12CC(C[NH2+]CC3=CC=C(N4CCCC4)N=C3)(C1)OC21CCC1	REAL300018569304	0	53	0.0	-74.41	405.09	8.26	-66.15
CS(=O)(=O)NC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569305	0	50	0.0	-84.49	408.19	4.93	-79.56
O=C([O-])C12CC(C[NH2+]CC3=C4C=CNC4=CC=C3)(C1)OC21CCC1	REAL300018569306	0	46	0.0	-67.27	362.12	8.33	-58.94
O=C([O-])C12CC(C[NH2+]CC3=CC=C4C=CNC4=C3)(C1)OC21CCC1	REAL300018569307	0	46	0.0	-72.40	362.53	8.38	-64.02
CC1=NN(C)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569308	0	45	0.0	-75.53	353.49	6.46	-69.07
CC(CC1=CC=CS1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569309	0	45	0.0	-61.68	355.36	8.74	-52.94
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=C3OC(F)(F)O4)(C1)OC21CCC1	REAL300018569310	0	45	0.0	-73.73	370.51	7.39	-66.34
CC1=CC(F)=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569311	0	45	0.0	-73.26	352.40	9.04	-64.22
CC1(C)CCC2=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)=CC=C2O1	REAL300018569312	0	56	0.0	-71.62	421.53	10.13	-61.49
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569313	0	57	0.0	-64.26	409.37	11.23	-53.03
CN(C)C1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569314	0	50	0.0	-63.25	382.16	8.31	-54.94
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(C4=CC=CN=C4)=C3)(C1)OC21CCC1	REAL300018569315	0	51	0.0	-73.71	400.16	9.95	-63.76
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(C4=CC=NC=C4)=C3)(C1)OC21CCC1	REAL300018569316	0	51	0.0	-75.35	400.36	9.96	-65.39
C[NH+]1CCN(C2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)C=C2)CC1	REAL300018569317	0	60	1.0	-106.55	442.14	9.41	-97.14
CN1CCN(C2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)C=C2)CC1	REAL300018569317	1	59	0.0	-69.92	440.15	7.01	-62.91
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569318	0	58	0.0	-69.12	434.13	5.82	-63.30
O=C([O-])C12CC(C[NH2+]CC3=CC=C(OC4=CN=CC=N4)C=C3)(C1)OC21CCC1	REAL300018569319	0	51	0.0	-76.60	412.35	6.81	-69.79
O=C([O-])C12CC(C[NH2+]C3CCN(C4=CN=CC=N4)CC3)(C1)OC21CCC1	REAL300018569320	0	52	0.0	-71.70	390.84	6.14	-65.56
O=C([O-])C12CC(C[NH2+]C3CCN(CC4=CC=CC=N4)CC3)(C1)OC21CCC1	REAL300018569321	0	56	0.0	-68.44	418.54	7.04	-61.40
O=C([O-])C12CC(C[NH2+]CC3=CN(C4=CC=C(F)C=C4)N=C3)(C1)OC21CCC1	REAL300018569322	0	49	0.0	-77.32	396.18	9.59	-67.73
CC1=NNC(C)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569323	0	45	0.0	-72.22	351.65	5.89	-66.33
O=C([O-])C12CC(C[NH2+]CC3=CN(C4=CC=C(Cl)C=C4)N=C3)(C1)OC21CCC1	REAL300018569324	0	49	0.0	-76.75	406.49	10.04	-66.71
CC(C)(C)N1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=N1	REAL300018569325	0	51	0.0	-71.21	393.71	8.13	-63.08
O=C([O-])C12CC(C[NH2+]CC3=CC=C(OCC(F)(F)F)C=C3)(C1)OC21CCC1	REAL300018569326	0	49	0.0	-74.62	401.17	8.98	-65.64
O=C([O-])C12CC(C[NH2+]CC3=CC(Cl)=CC=C3OC(F)F)(C1)OC21CCC1	REAL300018569327	0	46	0.0	-70.72	385.55	8.46	-62.26
O=C([O-])C12CC(C[NH2+]CC3=CNN=C3C3=CC=C4OCOC4=C3)(C1)OC21CCC1	REAL300018569328	0	52	0.0	-74.60	413.34	6.82	-67.78
COC1=CC=CC(C2=NNC=C2C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569329	0	53	0.0	-75.08	416.60	7.47	-67.61
O=C([O-])C12CC(C[NH2+]CC3=CN=C(N4CCCC4)N=C3)(C1)OC21CCC1	REAL300018569330	0	52	0.0	-77.71	399.96	8.18	-69.53
O=C([O-])C12CC(C[NH2+]CC3=CC=C(OCC4=CC=NC=C4)C=C3)(C1)OC21CCC1	REAL300018569331	0	55	0.0	-75.08	437.08	9.82	-65.26
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(OCC4=CC=CC=N4)=C3)(C1)OC21CCC1	REAL300018569332	0	55	0.0	-73.09	434.97	9.89	-63.20
C[NH+](C)CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1	REAL300018569333	0	58	1.0	-106.62	438.49	9.97	-96.65
CC(C)C1=NN(C)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569334	0	51	0.0	-72.79	396.39	7.99	-64.80
COCCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569335	0	53	0.0	-71.19	415.92	7.80	-63.39
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1Cl	REAL300018569336	0	46	0.0	-74.86	376.47	8.16	-66.70
O=C([O-])C12CC(C[NH2+]CC3=CSC(C4=CC=CC=N4)=N3)(C1)OC21CCC1	REAL300018569337	0	47	0.0	-70.69	391.20	7.23	-63.46
O=C([O-])C12CC(CNCC3=CSC(C4=CC=CC=N4)=N3)(C1)OC21CCC1	REAL300018569337	1	46	-1.0	-52.89	387.99	5.88	-47.01
O=C([O-])C12CC(C[NH2+]CC3=CC4=C(C=C3[N+](=O)[O-])OCCO4)(C1)OC21CCC1	REAL300018569338	0	50	0.0	-72.65	395.20	8.03	-64.62
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569339	0	54	0.0	-73.63	412.32	9.88	-63.75
COC1=NC=C(Br)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569340	0	45	0.0	-68.82	378.04	5.67	-63.15
COC1=NC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569341	0	45	0.0	-67.95	356.71	5.08	-62.87
O=C([O-])C12CC(C[NH2+]CC3=CC=C(Br)C=N3)(C1)OC21CCC1	REAL300018569342	0	41	0.0	-70.72	347.23	7.09	-63.63
O=C([O-])C12CC(C[NH2+]CC3=CN=C(N4CCOCC4)S3)(C1)OC21CCC1	REAL300018569343	0	51	0.0	-72.18	403.80	5.63	-66.55
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=NC=CC=C34)(C1)OC21CCC1	REAL300018569344	0	47	0.0	-76.74	367.03	8.56	-68.18
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(OCC(F)(F)F)=C3)(C1)OC21CCC1	REAL300018569345	0	49	0.0	-72.65	401.86	9.00	-63.65
CC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)S1	REAL300018569346	0	41	0.0	-69.91	336.83	6.28	-63.63
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=C3OCCO4)(C1)OC21CCC1	REAL300018569347	0	48	0.0	-67.65	373.86	7.52	-60.13
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=C3OCCCO4)(C1)OC21CCC1	REAL300018569348	0	51	0.0	-69.09	390.79	8.33	-60.76
O=C([O-])C12CC(C[NH2+]C3CC(C4=CC=CC(Cl)=C4)C3)(C1)OC21CCC1	REAL300018569349	0	49	0.0	-69.84	391.65	10.64	-59.20
O=C([O-])C12CC(C[NH2+]C3CC(C4=CC=CC=C4Cl)C3)(C1)OC21CCC1	REAL300018569350	0	49	0.0	-68.91	387.78	10.55	-58.36
O=C([O-])C12CC(C[NH2+]CC3=CN=C(C4=CC=CC=C4)N=C3)(C1)OC21CCC1	REAL300018569351	0	50	0.0	-78.76	400.10	9.59	-69.17
O=C([O-])C12CC(C[NH2+]CC3=CN=C(N4CCOCC4)N=C3)(C1)OC21CCC1	REAL300018569352	0	53	0.0	-78.51	408.39	6.67	-71.84
CCCN1C2=CC=CC=C2N=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569353	0	54	0.0	-73.83	420.70	10.34	-63.49
CCCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569354	0	52	0.0	-69.76	403.79	9.33	-60.43
CC(CN1C=NC=N1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569355	0	44	0.0	-66.71	340.22	8.70	-58.01
C#CCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1	REAL300018569356	0	51	0.0	-71.91	408.88	9.84	-62.07
O=C([O-])C12CC(C[NH2+]CC3=CC(C4=CC=CC=C4)=CS3)(C1)OC21CCC1	REAL300018569357	0	49	0.0	-70.36	396.98	10.89	-59.47
O=C([O-])C12CC(C[NH2+]CC3=CC=C(F)C(C4=CC=CS4)=C3)(C1)OC21CCC1	REAL300018569358	0	49	0.0	-75.88	407.64	11.09	-64.79
CC1=C2C=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)C=NC2=NN1	REAL300018569359	0	47	0.0	-85.97	374.23	6.88	-79.09
CC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=N1	REAL300018569360	0	43	0.0	-76.25	341.72	6.27	-69.98
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(OC4CCCC4)=C3)(C1)OC21CCC1	REAL300018569361	0	56	0.0	-71.70	425.03	10.49	-61.21
CCC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)S1	REAL300018569362	0	44	0.0	-70.57	359.12	7.03	-63.54
O=C([O-])C12CC(C[NH2+]CC3=CC=CC=C3N3C=NC=N3)(C1)OC21CCC1	REAL300018569363	0	48	0.0	-63.07	375.54	11.45	-51.62
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(C2=CC=CN=C2)=N1	REAL300018569364	0	51	0.0	-71.48	404.99	7.68	-63.80
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(C2=CC=NC=C2)=N1	REAL300018569365	0	51	0.0	-76.06	405.03	7.72	-68.34
O=C([O-])C12CC(C[NH2+]CC3=CN=C4C=CC=CN34)(C1)OC21CCC1	REAL300018569366	0	45	0.0	-76.67	357.78	8.75	-67.92
CN(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)S1	REAL300018569367	0	46	0.0	-69.83	373.16	7.32	-62.51
CC(C)OC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569368	0	52	0.0	-69.51	400.21	9.16	-60.35
CC1=CC=C(C2=NC(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)=CS2)C=C1	REAL300018569369	0	51	0.0	-69.41	417.42	9.82	-59.59
CC1=CC=C(C2=NC(CNCC34CC(C(=O)[O-])(C3)C3(CCC3)O4)=CS2)C=C1	REAL300018569369	1	50	-1.0	-48.39	413.97	8.43	-39.96
CC(C)C1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CS1	REAL300018569370	0	47	0.0	-67.19	378.94	7.39	-59.80
CC(C)C1=NC(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CS1	REAL300018569370	1	46	-1.0	-46.88	375.49	5.99	-40.89
O=C([O-])C12CC(C[NH2+]CC3=CSC(C4CC4)=N3)(C1)OC21CCC1	REAL300018569371	0	45	0.0	-65.85	365.81	7.50	-58.35
O=C([O-])C12CC(CNCC3=CSC(C4CC4)=N3)(C1)OC21CCC1	REAL300018569371	1	44	-1.0	-48.23	364.65	6.13	-42.10
CCC1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CS1	REAL300018569372	0	44	0.0	-66.33	358.98	6.78	-59.55
CCC1=NC(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CS1	REAL300018569372	1	43	-1.0	-46.98	355.77	5.42	-41.56
CC(CCC1=CC=CC(F)=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569373	0	51	0.0	-69.95	394.30	10.50	-59.45
CC1=CC=CC(CCC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569374	0	54	0.0	-66.89	409.30	11.10	-55.79
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569375	0	54	0.0	-70.52	426.62	11.43	-59.09
CC1=CC=C(CCC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1	REAL300018569376	0	54	0.0	-66.75	409.30	11.10	-55.65
O=C([O-])C12CC(C[NH2+]C3CCC(F)(F)CC3)(C1)OC21CCC1	REAL300018569377	0	45	0.0	-71.22	340.94	7.81	-63.41
CC(C1=CC=CC=C1)N1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C1	REAL300018569378	0	57	0.0	-65.65	427.31	9.01	-56.64
O=C([O-])C12CC(C[NH2+]C3CC[NH+](CC4CC4)CC3)(C1)OC21CCC1	REAL300018569379	0	55	1.0	-126.90	398.03	9.75	-117.15
O=C([O-])C12CC(C[NH2+]C3CCN(CC4CC4)CC3)(C1)OC21CCC1	REAL300018569379	1	54	0.0	-64.75	395.46	7.34	-57.41
CC(C)(C)C1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CS1	REAL300018569380	0	50	0.0	-65.14	396.06	7.82	-57.32
CC(C)(C)C1=NC(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CS1	REAL300018569380	1	49	-1.0	-47.32	394.19	6.43	-40.89
O=C([O-])C12CC(C[NH2+]CC3=CSC(C4=CSC=C4)=N3)(C1)OC21CCC1	REAL300018569381	0	45	0.0	-67.48	385.23	8.00	-59.48
O=C([O-])C12CC(CNCC3=CSC(C4=CSC=C4)=N3)(C1)OC21CCC1	REAL300018569381	1	44	-1.0	-48.09	383.37	6.62	-41.47
O=C([O-])C12CC(C[NH2+]CC3=CC=C(C4=CC=CC(F)=C4)S3)(C1)OC21CCC1	REAL300018569382	0	49	0.0	-71.76	405.19	11.15	-60.61
O=C([O-])C12CC(C[NH2+]C3CCN(C4=CC=C(F)C=C4F)CC3)(C1)OC21CCC1	REAL300018569383	0	54	0.0	-71.33	415.23	9.00	-62.33
O=C([O-])C12CC(C[NH2+]CC3=CC4=NC=CN=C4C=C3)(C1)OC21CCC1	REAL300018569384	0	46	0.0	-77.91	366.98	6.72	-71.19
O=C([O-])C12CC(C[NH2+]CC3=CC=CC=C3OC3CCCC3)(C1)OC21CCC1	REAL300018569385	0	56	0.0	-63.40	424.65	10.59	-52.81
O=C([O-])C12CC(C[NH2+]CC3=CN4C=C(Cl)C=CC4=N3)(C1)OC21CCC1	REAL300018569386	0	45	0.0	-71.32	374.86	9.37	-61.95
CC(C)(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)S1	REAL300018569387	0	50	0.0	-69.23	396.98	8.11	-61.12
CC(C)C[NH+]1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC1	REAL300018569388	0	57	1.0	-124.66	403.71	9.59	-115.07
CC(C)CN1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC1	REAL300018569388	1	56	0.0	-64.26	404.63	7.67	-56.59
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C(C)S1	REAL300018569389	0	45	0.0	-67.79	361.00	8.85	-58.94
CC1=CC=C(C2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)S2)C=C1	REAL300018569390	0	52	0.0	-69.58	419.38	11.77	-57.81
O=C([O-])C12CC(C[NH2+]CC3=CC([N+](=O)[O-])=CC=C3OC(F)F)(C1)OC21CCC1	REAL300018569391	0	48	0.0	-78.86	397.03	8.61	-70.25
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569392	0	46	0.0	-71.49	393.45	8.79	-62.70
C#CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1	REAL300018569393	0	48	0.0	-73.60	387.39	9.07	-64.53
CCOC1=C(OC)C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1OC	REAL300018569394	0	57	0.0	-79.22	444.70	8.37	-70.85
O=C([O-])C12CC(C[NH2+]C3CCN(CC4=CC=NC=C4)CC3)(C1)OC21CCC1	REAL300018569395	0	56	0.0	-68.78	417.16	6.96	-61.82
CC(C)(C)[NH+]1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC1	REAL300018569396	0	57	1.0	-122.18	395.64	8.94	-113.24
CC(C)(C)N1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC1	REAL300018569396	1	56	0.0	-64.40	394.05	6.82	-57.58
COCCCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569397	0	56	0.0	-71.47	437.46	8.40	-63.07
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CC=C1SC	REAL300018569398	0	50	0.0	-75.37	399.85	8.65	-66.72
CCC(C)OC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CC=C1OC	REAL300018569399	0	59	0.0	-74.76	450.22	9.84	-64.92
C=C(C)COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CC=C1OC	REAL300018569400	0	57	0.0	-75.81	443.86	9.78	-66.03
O=C([O-])C12CC(C[NH2+]C3CCN(CCN4CCOCC4)CC3)(C1)OC21CCC1	REAL300018569401	0	63	0.0	-67.39	452.38	4.42	-62.97
CCOCC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CC=C1OC	REAL300018569402	0	56	0.0	-69.52	434.52	8.52	-61.00
O=C([O-])C12CC(C[NH2+]CC3=CC(C4=CC=CC=C4)=NN3)(C1)OC21CCC1	REAL300018569403	0	49	0.0	-78.19	390.34	8.24	-69.95
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569404	0	51	0.0	-73.83	409.14	9.27	-64.56
CCN1C=CN=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569405	0	45	0.0	-69.88	352.68	7.56	-62.32
CCN1C=CN=C1CNCC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569405	1	44	-1.0	-48.56	349.47	6.22	-42.34
CCCC(CC1=CC=CC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569406	0	54	0.0	-62.39	398.88	10.89	-51.50
O=C([O-])C12CC(C[NH2+]CC3=CN(C4=CC=CC=C4)N=N3)(C1)OC21CCC1	REAL300018569407	0	48	0.0	-75.22	383.84	8.14	-67.08
O=C([O-])C12CC(CNCC3=CN(C4=CC=CC=C4)N=N3)(C1)OC21CCC1	REAL300018569407	1	47	-1.0	-52.55	380.63	6.78	-45.77
O=C([O-])C12CC(C[NH2+]CC3=NC(C4=CC=CC=C4)=CS3)(C1)OC21CCC1	REAL300018569408	0	48	0.0	-70.67	394.09	9.08	-61.59
O=C([O-])C12CC(CNCC3=NC(C4=CC=CC=C4)=CS3)(C1)OC21CCC1	REAL300018569408	1	47	-1.0	-49.21	391.29	7.68	-41.53
CCN1N=C(C)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1C	REAL300018569409	0	51	0.0	-71.70	394.64	7.95	-63.75
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569410	0	54	0.0	-71.85	426.63	11.44	-60.41
C=CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1Cl	REAL300018569411	0	50	0.0	-74.50	410.53	9.65	-64.85
O=C([O-])C12CC(C[NH2+]CC3=CN=C(C4=CC=CC=C4)S3)(C1)OC21CCC1	REAL300018569412	0	48	0.0	-71.67	395.16	9.34	-62.33
COCCC(CC1=CC=CC(F)=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569413	0	55	0.0	-69.04	423.45	9.41	-59.63
CC(C)CCC1CCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569414	0	57	0.0	-63.69	413.23	10.48	-53.21
CCCCC1CCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569415	0	54	0.0	-63.18	395.67	10.02	-53.16
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C2OC(C)CC2=C1	REAL300018569416	0	54	0.0	-66.89	417.36	8.19	-58.70
CN1N=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C2=CC=CC=C21	REAL300018569417	0	48	0.0	-70.67	380.88	8.23	-62.44
O=C([O-])C12CC(C[NH2+]CC3=C4C=CC=CC4=NN3)(C1)OC21CCC1	REAL300018569418	0	45	0.0	-80.54	357.82	6.93	-73.61
O=C([O-])C12CC(C[NH2+]CC3=NNC4=CC=CC=C43)(C1)OC21CCC1	REAL300018569418	1	45	0.0	-71.56	358.26	6.98	-64.58
CN(C)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1F	REAL300018569419	0	50	0.0	-75.23	392.01	7.85	-67.38
O=C([O-])C12CC(C[NH2+]CC3=NC=CN3CC(F)(F)F)(C1)OC21CCC1	REAL300018569420	0	45	0.0	-71.89	368.14	7.80	-64.09
O=C([O-])C12CC(CNCC3=NC=CN3CC(F)(F)F)(C1)OC21CCC1	REAL300018569420	1	44	-1.0	-48.86	364.93	6.46	-42.40
CC1CCCCC1[NH+]1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC1	REAL300018569421	0	64	1.0	-128.67	435.44	11.08	-117.59
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569422	0	57	0.0	-63.73	427.62	12.05	-51.68
CC1(C)CC2=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)=CC=C2O1	REAL300018569423	0	53	0.0	-73.74	408.58	9.60	-64.14
CC1=NSC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569424	0	41	0.0	-73.52	336.69	6.74	-66.78
O=C([O-])C12CC(C[NH2+]CC3=COC(C4=CC=CC=C4)=N3)(C1)OC21CCC1	REAL300018569425	0	48	0.0	-70.36	386.01	6.71	-63.65
O=C([O-])C12CC(CNCC3=COC(C4=CC=CC=C4)=N3)(C1)OC21CCC1	REAL300018569425	1	47	-1.0	-50.11	384.38	5.39	-44.72
O=C([O-])C12CC(C[NH2+]CC3=CSC(C4=CC=CS4)=N3)(C1)OC21CCC1	REAL300018569426	0	45	0.0	-68.66	387.41	8.13	-60.53
O=C([O-])C12CC(CNCC3=CSC(C4=CC=CS4)=N3)(C1)OC21CCC1	REAL300018569426	1	44	-1.0	-48.61	384.20	6.78	-41.83
CC(CC1=CSC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569427	0	45	0.0	-63.54	355.27	8.55	-54.99
O=C([O-])C12CC(C[NH2+]CC3CCCCCCC3)(C1)OC21CCC1	REAL300018569428	0	54	0.0	-67.02	373.20	9.44	-57.58
CC1=CSC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=N1	REAL300018569429	0	41	0.0	-67.33	335.94	6.01	-61.32
CC1=CSC(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=N1	REAL300018569429	1	40	-1.0	-47.15	334.78	4.64	-42.51
CC1=CC=CC(C2=NNC=C2C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569430	0	52	0.0	-72.01	408.52	8.84	-63.17
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CC(C(F)(F)F)=C1	REAL300018569431	0	49	0.0	-75.55	399.73	8.66	-66.89
CC1=NC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569432	0	44	0.0	-72.51	341.07	7.16	-65.35
CC(CSC(C)(C)C)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569433	0	51	0.0	-60.73	386.11	9.06	-51.67
CN(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)N1C	REAL300018569434	0	50	0.0	-74.62	383.41	7.72	-66.90
O=C([O-])C12CC(C[NH2+]CC3=NC(C4=CC=CC=C4)=CN3)(C1)OC21CCC1	REAL300018569435	0	49	0.0	-74.61	389.85	8.62	-65.99
O=C([O-])C12CC(CNCC3=NC(C4=CC=CC=C4)=CN3)(C1)OC21CCC1	REAL300018569435	1	48	-1.0	-52.76	386.41	7.22	-45.54
CC(C)COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1	REAL300018569436	0	55	0.0	-70.74	423.20	10.02	-60.72
COCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1	REAL300018569437	0	53	0.0	-73.12	415.23	7.79	-65.33
COCC(CC(C)C)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569438	0	51	0.0	-62.61	376.29	6.99	-55.62
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569439	0	51	0.0	-63.57	401.54	11.04	-52.53
CC1(C)CCCC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C1	REAL300018569440	0	54	0.0	-66.81	385.30	9.53	-57.28
O=C([O-])C12CC(C[NH2+]CC3=CC=C(OC(F)F)C(Cl)=C3)(C1)OC21CCC1	REAL300018569441	0	46	0.0	-75.78	385.53	8.42	-67.36
CC1=CC(N(C)C)=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569442	0	53	0.0	-66.98	396.84	9.30	-57.68
O=C([O-])C12CC(C[NH2+]CC3=CC=C4CCCC4=C3)(C1)OC21CCC1	REAL300018569443	0	49	0.0	-69.34	376.68	10.26	-59.08
CC1=CC=CC=C1CC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569444	0	51	0.0	-63.38	381.70	10.08	-53.30
CC1=CC=CC(CC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569445	0	51	0.0	-63.78	387.18	10.31	-53.47
COC1=CC2=C(C=C1C[NH2+]CC13CC(C(=O)[O-])(C1)C1(CCC1)O3)OCO2	REAL300018569446	0	49	0.0	-71.04	385.27	6.37	-64.67
COC1=CC(Cl)=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1OC	REAL300018569447	0	50	0.0	-69.81	401.51	7.99	-61.82
COC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)SC=C1	REAL300018569448	0	43	0.0	-62.42	351.05	6.73	-55.69
CC(C)COC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569449	0	55	0.0	-69.52	423.89	10.03	-59.49
O=C([O-])C12CC(C[NH2+]CC3=CC=C(F)C4=CC=CC=C34)(C1)OC21CCC1	REAL300018569450	0	48	0.0	-75.36	376.65	10.49	-64.87
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1CN1C=CC=N1	REAL300018569451	0	56	0.0	-77.19	443.02	9.29	-67.90
O=C([O-])C12CC(C[NH2+]CCC3CCOCC3)(C1)OC21CCC1	REAL300018569452	0	49	0.0	-70.16	363.68	6.84	-63.32
O=C([O-])C12CC(C[NH2+]CC3CCSCC3)(C1)OC21CCC1	REAL300018569453	0	46	0.0	-71.54	350.83	8.35	-63.19
CC(C)COC1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569454	0	55	0.0	-63.57	422.54	10.09	-53.48
O=C([O-])C12CC(C[NH2+]CC3CCCCCC3)(C1)OC21CCC1	REAL300018569455	0	51	0.0	-66.77	363.34	9.06	-57.71
CC1(C)CC2=CC=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)=C2O1	REAL300018569456	0	53	0.0	-64.86	408.38	9.57	-55.29
O=C([O-])C12CC(C[NH2+]CC3=C(Cl)C=NC=C3Cl)(C1)OC21CCC1	REAL300018569457	0	41	0.0	-64.22	354.39	7.35	-56.87
O=C([O-])C12CC(CNCC3=C(Cl)C=NC=C3Cl)(C1)OC21CCC1	REAL300018569457	1	40	-1.0	-45.26	351.18	6.01	-39.25
O=C([O-])C12CC(C[NH2+]CC3=NC4=C(CCCC4)S3)(C1)OC21CCC1	REAL300018569458	0	48	0.0	-67.43	379.45	8.05	-59.38
O=C([O-])C12CC(CNCC3=NC4=C(CCCC4)S3)(C1)OC21CCC1	REAL300018569458	1	47	-1.0	-48.64	376.24	6.71	-41.93
O=C([O-])C12CC(C[NH2+]CC3=CC=NC=C3Br)(C1)OC21CCC1	REAL300018569459	0	41	0.0	-69.55	342.62	7.08	-62.47
O=C([O-])C12CC(CNCC3=CC=NC=C3Br)(C1)OC21CCC1	REAL300018569459	1	40	-1.0	-47.24	341.37	5.69	-41.55
O=C([O-])C12CC(C[NH2+]CC3=CC=NC=C3Cl)(C1)OC21CCC1	REAL300018569460	0	41	0.0	-70.22	339.01	6.98	-63.24
CC(C)(C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2)N1CCOCC1	REAL300018569461	0	54	0.0	-67.43	384.37	5.36	-62.07
O=C([O-])C12CC(C[NH2+]CC3=CC(F)=CC(Br)=C3)(C1)OC21CCC1	REAL300018569462	0	42	0.0	-75.91	358.87	9.04	-66.87
CCC([NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2)C1CCCC1	REAL300018569463	0	51	0.0	-61.72	363.37	8.87	-52.85
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=NN1C	REAL300018569464	0	45	0.0	-68.03	353.53	6.53	-61.50
CC1=CC(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=NN1C	REAL300018569464	1	44	-1.0	-50.20	349.85	5.06	-45.14
CC(CC1=CC=C(F)C=C1Cl)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569465	0	48	0.0	-66.39	385.82	10.04	-56.35
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(C2=CC=CC=C2)=N1	REAL300018569466	0	52	0.0	-72.18	410.24	9.46	-62.72
CCC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=N1	REAL300018569467	0	46	0.0	-76.50	363.89	6.89	-69.61
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(N4C=CC=N4)=C3)(C1)OC21CCC1	REAL300018569468	0	49	0.0	-72.36	389.35	9.50	-62.86
CCN1C=NC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569469	0	45	0.0	-73.05	353.05	8.38	-64.67
CC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)N1C	REAL300018569470	0	45	0.0	-73.11	350.67	7.28	-65.83
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC=NC=C4C=C3)(C1)OC21CCC1	REAL300018569471	0	47	0.0	-76.56	371.94	8.79	-67.77
CC1=C(Br)SC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569472	0	42	0.0	-72.07	362.67	8.79	-63.28
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=NNC=C43)(C1)OC21CCC1	REAL300018569473	0	45	0.0	-80.01	357.29	7.05	-72.96
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=CNN=C43)(C1)OC21CCC1	REAL300018569474	0	45	0.0	-65.86	357.21	6.99	-58.87
O=C([O-])C12CC(C[NH2+]CC3=CN=C4CCCN34)(C1)OC21CCC1	REAL300018569475	0	46	0.0	-73.46	356.94	7.89	-65.57
CS(=O)(=O)N1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC1	REAL300018569476	0	50	0.0	-78.58	383.99	4.11	-74.47
O=C([O-])C12CC(C[NH2+]CC3=CC=C(F)C=N3)(C1)OC21CCC1	REAL300018569477	0	41	0.0	-71.38	332.31	6.56	-64.82
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)SC=N1	REAL300018569478	0	41	0.0	-71.17	335.08	6.11	-65.06
COC1=CC(F)=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569479	0	46	0.0	-73.37	366.85	7.68	-65.69
CC(CC1=CN=CC=N1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569480	0	46	0.0	-62.32	353.45	6.68	-55.64
CC(C)(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=N1	REAL300018569481	0	52	0.0	-75.75	401.87	8.25	-67.50
COC1=CC=CC=C1N1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC1	REAL300018569482	0	58	0.0	-68.61	426.84	8.21	-60.40
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(Cl)=C1	REAL300018569483	0	45	0.0	-64.93	365.05	9.42	-55.51
COC1=CC=C(OC(F)F)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569484	0	50	0.0	-69.74	398.30	7.23	-62.51
O=C([O-])C12CC(C[NH2+]CC3=C(Cl)C=CC=C3OC(F)F)(C1)OC21CCC1	REAL300018569485	0	46	0.0	-64.78	383.13	8.40	-56.38
O=C([O-])C12CC(CNCC3=C(Cl)C=CC=C3OC(F)F)(C1)OC21CCC1	REAL300018569485	1	45	-1.0	-48.25	379.70	7.00	-41.25
O=C([O-])C12CC(C[NH2+]CC3=CC=C([N+](=O)[O-])C(Cl)=C3)(C1)OC21CCC1	REAL300018569486	0	44	0.0	-88.25	371.61	9.35	-78.90
O=C([O-])C12CC(C[NH2+]CCC3=CC=CC(Cl)=C3)(C1)OC21CCC1	REAL300018569487	0	45	0.0	-71.79	369.17	9.59	-62.20
O=C([O-])C12CC(C[NH2+]C3CCCC3C3=CC=CC=C3)(C1)OC21CCC1	REAL300018569488	0	52	0.0	-63.15	387.46	10.53	-52.62
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CC=C1OC1=CC=CN=C1	REAL300018569489	0	55	0.0	-74.01	436.24	10.18	-63.83
CC1=CC=C(C2=NC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)S2)C=C1	REAL300018569490	0	51	0.0	-71.48	416.56	10.02	-61.46
O=C([O-])C12CC(C[NH2+]CC3=CC(Cl)=CC4=CC=CN=C43)(C1)OC21CCC1	REAL300018569491	0	47	0.0	-66.10	387.70	9.38	-56.72
O=C([O-])C12CC(C[NH2+]CC3=C(Cl)C=CC4=CC=CN=C43)(C1)OC21CCC1	REAL300018569492	0	47	0.0	-58.98	384.07	9.25	-49.73
O=C([O-])C12CC(C[NH2+]CC3=CC=C(F)C4=CC=CN=C34)(C1)OC21CCC1	REAL300018569493	0	47	0.0	-68.39	376.35	8.89	-59.50
O=C([O-])C12CC(C[NH2+]CC3=CC(F)=CC4=CC=CN=C43)(C1)OC21CCC1	REAL300018569494	0	47	0.0	-67.14	377.39	8.94	-58.20
O=C([O-])C12CC(C[NH2+]CC3=CC=C(Cl)C4=CC=CN=C34)(C1)OC21CCC1	REAL300018569495	0	47	0.0	-67.72	385.20	9.27	-58.45
CS(=O)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1	REAL300018569496	0	47	0.0	-81.92	382.46	6.89	-75.03
O=C([O-])C12CC(C[NH2+]CC3=CC=C([N+](=O)[O-])C=C3Cl)(C1)OC21CCC1	REAL300018569497	0	44	0.0	-79.68	371.86	9.42	-70.26
CC(C)CCN1C=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569498	0	55	0.0	-68.39	418.06	10.70	-57.69
O=C([O-])C12CC(C[NH2+]CC3=CC=C(C4=C(F)C=CC=C4F)O3)(C1)OC21CCC1	REAL300018569499	0	49	0.0	-71.35	404.09	10.33	-61.02
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)O1	REAL300018569500	0	52	0.0	-72.49	418.13	10.94	-61.55
CCC1=CC=C(C2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)O2)C=C1	REAL300018569501	0	55	0.0	-70.86	434.06	11.64	-59.22
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(OC(F)F)=C1	REAL300018569502	0	50	0.0	-72.86	398.30	7.24	-65.62
CCC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CCO1	REAL300018569503	0	49	0.0	-66.69	362.90	6.90	-59.79
CC(C)C1CC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CCO1	REAL300018569504	0	52	0.0	-66.72	378.66	7.49	-59.23
CCN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(C2=CC=CC=C2)=N1	REAL300018569505	0	55	0.0	-72.12	432.13	10.38	-61.74
O=C([O-])C12CC(C[NH2+]CC3=CC=C4CCCCC4=C3)(C1)OC21CCC1	REAL300018569506	0	52	0.0	-68.17	393.63	10.80	-57.37
O=C([O-])C12CC(C[NH2+]C3CCC(C4CCCCC4)CC3)(C1)OC21CCC1	REAL300018569507	0	61	0.0	-64.48	427.35	11.30	-53.18
CC(C)CC(C)CC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569508	0	56	0.0	-63.63	401.42	9.64	-53.99
CC1=CC=C(C(C)C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1	REAL300018569509	0	51	0.0	-68.20	388.35	10.28	-57.92
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1C(C)(C)C	REAL300018569510	0	58	0.0	-70.32	431.61	10.29	-60.03
COCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)O1	REAL300018569511	0	46	0.0	-70.73	367.26	6.33	-64.40
CC(C)(C)OC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569512	0	55	0.0	-69.17	411.33	9.45	-59.72
CC(C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2)C1CCCCC1	REAL300018569513	0	54	0.0	-66.24	386.10	9.73	-56.51
NS(=O)(=O)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1	REAL300018569514	0	47	0.0	-82.80	385.11	3.27	-79.53
CCC(CC)(CC)C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569515	0	53	0.0	-63.53	368.77	8.78	-54.75
O=C([O-])C12CC(C[NH2+]C3CCC4=CC=CC(Cl)=C4C3)(C1)OC21CCC1	REAL300018569516	0	49	0.0	-68.01	382.35	10.26	-57.75
CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(C)=C1	REAL300018569517	0	52	0.0	-70.25	397.11	9.16	-61.09
COC1=CC(C)=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569518	0	49	0.0	-63.92	380.49	8.34	-55.58
O=C([O-])C12CC(C[NH2+]CC3CCC4=CC=CC=C4C3)(C1)OC21CCC1	REAL300018569519	0	52	0.0	-71.35	389.85	10.76	-60.59
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569520	0	44	0.0	-73.66	372.83	7.45	-66.21
O=C([O-])C12CC(C[NH2+]C3CCC(C4=CC=C(F)C=C4)C3)(C1)OC21CCC1	REAL300018569521	0	52	0.0	-70.50	396.17	10.67	-59.83
CC1=NC(C)=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)O1	REAL300018569522	0	44	0.0	-71.68	347.39	4.42	-67.26
COCC1=CSC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569523	0	46	0.0	-68.32	375.66	7.15	-61.17
CCCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)S1	REAL300018569524	0	48	0.0	-66.80	386.02	9.77	-57.03
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)N=C1	REAL300018569525	0	44	0.0	-66.80	347.35	7.13	-59.67
CC(C)N1C=CN=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569526	0	48	0.0	-70.14	371.79	8.12	-62.02
CC(C)N1C=CN=C1CNCC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569526	1	47	-1.0	-48.42	368.58	6.78	-41.64
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=CC=C1[N+](=O)[O-]	REAL300018569527	0	47	0.0	-82.38	368.56	9.43	-72.95
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CC=C1Br	REAL300018569528	0	45	0.0	-72.95	370.42	9.49	-63.46
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CC=C1Cl	REAL300018569529	0	46	0.0	-76.20	376.47	8.16	-68.04
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CS1	REAL300018569530	0	42	0.0	-68.34	342.80	8.06	-60.28
COC1=CC=CC(C)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569531	0	49	0.0	-63.91	376.33	8.23	-55.68
O=C([O-])C12CC(C[NH2+]CC3=C4OC=CC4=CC=C3)(C1)OC21CCC1	REAL300018569532	0	45	0.0	-68.18	358.28	8.63	-59.55
O=C([O-])C12CC(C[NH2+]CC3=NN(C4=CC=CC=C4)C=C3)(C1)OC21CCC1	REAL300018569533	0	49	0.0	-69.97	389.83	9.43	-60.54
O=C([O-])C12CC(CNCC3=NN(C4=CC=CC=C4)C=C3)(C1)OC21CCC1	REAL300018569533	1	48	-1.0	-51.12	386.61	8.08	-43.04
O=C([O-])C12CC(C[NH2+]CC3=CN=C(C(F)(F)F)S3)(C1)OC21CCC1	REAL300018569534	0	41	0.0	-77.89	356.20	6.73	-71.16
CCC1=NN(C)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569535	0	48	0.0	-73.00	375.12	7.49	-65.51
O=C([O-])C12CC(C[NH2+]CC3=NN4CCCCC4=C3)(C1)OC21CCC1	REAL300018569536	0	49	0.0	-66.73	375.53	7.64	-59.09
O=C([O-])C12CC(CNCC3=NN4CCCCC4=C3)(C1)OC21CCC1	REAL300018569536	1	48	-1.0	-49.93	372.32	6.29	-43.64
CCC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569537	0	48	0.0	-68.12	373.82	9.74	-58.38
COC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)S1	REAL300018569538	0	42	0.0	-72.25	347.64	3.92	-68.33
O=C([O-])C12CC(C[NH2+]C3CC4=CC=C(Cl)C=C4C3)(C1)OC21CCC1	REAL300018569539	0	46	0.0	-72.77	369.39	9.88	-62.89
CC1=NC=CN=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569540	0	43	0.0	-70.31	337.90	5.11	-65.20
O=C([O-])C12CC(C[NH2+]C3CCC4(CC4)CC3)(C1)OC21CCC1	REAL300018569541	0	49	0.0	-65.53	361.47	9.04	-56.49
O=C([O-])C12CC(C[NH2+]CC3=CC4=C(C=N3)OCCO4)(C1)OC21CCC1	REAL300018569542	0	47	0.0	-70.44	370.37	5.67	-64.77
O=C([O-])C12CC(C[NH2+]CC3=CN=C4C=CC(Cl)=CN34)(C1)OC21CCC1	REAL300018569543	0	45	0.0	-75.40	374.50	9.25	-66.15
O=C([O-])C12CC(C[NH2+]C3C[C@@H]4CC[C@@H](C4)C3)(C1)OC21CCC1	REAL300018569544	0	49	0.0	-57.91	331.75	9.14	-48.77
CC1=CC=CN2C(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)=CN=C12	REAL300018569545	0	48	0.0	-76.41	379.22	9.34	-67.07
CCN1N=CN=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569546	0	44	0.0	-75.61	344.36	7.48	-68.13
CCN1N=CN=C1CNCC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569546	1	43	-1.0	-49.31	344.82	6.08	-43.23
CN1C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CN=C1Cl	REAL300018569547	0	42	0.0	-77.55	347.26	7.18	-70.37
CN1C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CN=C1Br	REAL300018569548	0	42	0.0	-77.56	351.55	7.20	-70.36
O=C([O-])C12CC(C[NH2+]CC3=CN(C4=CC=C(F)C=C4)N=N3)(C1)OC21CCC1	REAL300018569549	0	48	0.0	-77.48	389.45	8.22	-69.26
O=C([O-])C12CC(CNCC3=CN(C4=CC=C(F)C=C4)N=N3)(C1)OC21CCC1	REAL300018569549	1	47	-1.0	-51.35	387.04	6.85	-44.50
O=C([O-])C12CC(C[NH2+]CC3=CC(C(F)(F)F)=NN3)(C1)OC21CCC1	REAL300018569550	0	42	0.0	-81.35	352.00	5.65	-75.70
CC1=CN=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)N1C	REAL300018569551	0	45	0.0	-69.84	349.67	7.12	-62.72
CC1=CN=C(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)N1C	REAL300018569551	1	44	-1.0	-50.73	348.51	5.75	-44.98
O=C([O-])C12CC(C[NH2+]CC3=CC4=C(F)C=CC=C4N3)(C1)OC21CCC1	REAL300018569552	0	46	0.0	-77.20	369.56	8.37	-68.83
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC=C(F)C=C4N3)(C1)OC21CCC1	REAL300018569553	0	46	0.0	-77.79	369.46	8.37	-69.42
CCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=N1	REAL300018569554	0	48	0.0	-69.16	378.38	5.87	-63.29
CC1=C(Cl)C=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569555	0	45	0.0	-71.24	360.40	9.30	-61.94
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC=NC=C4S3)(C1)OC21CCC1	REAL300018569556	0	44	0.0	-74.96	363.06	8.06	-66.90
CC1=CC=CC2=NC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)N21	REAL300018569557	0	48	0.0	-74.63	368.29	9.13	-65.50
CC(CCC1=NNC2=CC=CC=C21)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569558	0	54	0.0	-71.10	414.30	9.01	-62.09
CCC([NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2)C1CC1(C)C	REAL300018569559	0	51	0.0	-62.00	361.29	8.79	-53.21
C=CCCCCCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569560	0	54	0.0	-63.13	404.60	10.29	-52.84
C=CCCCCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569561	0	51	0.0	-63.53	383.10	9.51	-54.02
CC1=CC(Cl)=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569562	0	45	0.0	-71.98	369.31	9.52	-62.46
COCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1	REAL300018569563	0	49	0.0	-70.83	386.00	8.04	-62.79
COCC(CC(C)(C)C)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569564	0	54	0.0	-59.25	390.12	7.81	-51.44
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC=CC(F)=C4N=C3)(C1)OC21CCC1	REAL300018569565	0	47	0.0	-82.60	378.35	8.75	-73.85
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CC2=CC=CN=C12	REAL300018569566	0	50	0.0	-76.66	392.18	9.50	-67.16
CC(C)C1CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C1	REAL300018569567	0	54	0.0	-63.19	379.27	9.62	-53.57
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)SN=N1	REAL300018569568	0	40	0.0	-79.32	330.33	5.51	-73.81
CCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1C	REAL300018569569	0	55	0.0	-70.99	423.86	10.08	-60.91
COC1=C(C)C=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1C	REAL300018569570	0	51	0.0	-67.16	391.82	7.07	-60.09
COC1=CC2=CC=CC=C2C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569571	0	52	0.0	-67.80	404.82	9.94	-57.86
O=C([O-])C12CC(C[NH2+]C3CCCCC34CCCC4)(C1)OC21CCC1	REAL300018569572	0	55	0.0	-60.67	379.73	9.99	-50.68
CCC1CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C1	REAL300018569573	0	51	0.0	-62.97	362.44	9.15	-53.82
CS(=O)(=O)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)S1	REAL300018569574	0	45	0.0	-80.29	384.03	4.99	-75.30
NC1=C(F)C=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569575	0	44	0.0	-71.56	346.96	6.43	-65.13
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CCN1CC1=CC=CC=C1	REAL300018569576	0	60	0.0	-66.31	440.09	9.49	-56.82
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC[N@@H+]1CC1=CC=CC=C1	REAL300018569576	1	61	1.0	-129.44	443.24	11.67	-117.77
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC[N@H+]1CC1=CC=CC=C1	REAL300018569576	1	61	1.0	-126.56	433.69	11.21	-115.35
O=C([O-])C12CC(C[NH2+]CC3=CC=C(C(F)F)C=C3)(C1)OC21CCC1	REAL300018569577	0	45	0.0	-73.30	363.13	9.18	-64.12
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC(Cl)=CN=C4O3)(C1)OC21CCC1	REAL300018569578	0	44	0.0	-77.26	370.35	6.28	-70.98
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=C3CCC4)(C1)OC21CCC1	REAL300018569579	0	49	0.0	-68.05	375.24	10.14	-57.91
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C([N+](=O)[O-])=N1	REAL300018569580	0	44	0.0	-80.31	359.35	7.74	-72.57
CN1C=C(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C([N+](=O)[O-])=N1	REAL300018569580	1	43	-1.0	-56.28	356.66	6.28	-50.00
O=C([O-])C12CC(C[NH2+]CC3=NC(Cl)=CS3)(C1)OC21CCC1	REAL300018569581	0	38	0.0	-71.33	331.12	5.84	-65.49
O=C([O-])C12CC(CNCC3=NC(Cl)=CS3)(C1)OC21CCC1	REAL300018569581	1	37	-1.0	-47.32	329.96	4.47	-42.85
COC1=NSC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569582	0	42	0.0	-74.89	347.45	4.24	-70.65
O=C([O-])C12CC(C[NH2+]CC3=NC=CC4=CC=CC=C43)(C1)OC21CCC1	REAL300018569583	0	47	0.0	-68.64	367.09	8.56	-60.08
COC1=CC=CC(Cl)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569584	0	46	0.0	-60.81	373.38	8.12	-52.69
COC1=CC=CC(Cl)=C1CNCC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569584	1	45	-1.0	-47.68	369.95	6.72	-40.96
CC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)N1C1=CC=CC=C1	REAL300018569585	0	52	0.0	-67.49	409.17	10.59	-56.90
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=NN1C	REAL300018569586	0	45	0.0	-72.22	350.77	6.62	-65.60
CCCN1N=C(C)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1C	REAL300018569587	0	54	0.0	-71.15	415.10	8.67	-62.48
CCN(CC)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1F	REAL300018569588	0	56	0.0	-74.16	431.40	9.48	-64.68
CCOC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C12CCCC2	REAL300018569589	0	56	0.0	-62.06	410.86	9.38	-52.68
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C(SC)C=C1OC	REAL300018569590	0	54	0.0	-68.54	425.24	8.44	-60.10
CN(C)C1=CC=C(N2CCC([NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)CC2)C=C1	REAL300018569591	0	62	0.0	-68.67	450.89	9.03	-59.64
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569592	0	53	0.0	-70.17	406.71	10.85	-59.32
O=C([O-])C12CC(C[NH2+]C3CC4CCC(C4)C3)(C1)OC21CCC1	REAL300018569593	0	49	0.0	-57.48	331.37	9.18	-48.30
O=C([O-])C12CC(C[NH2+]C3CCCC34CCCC4)(C1)OC21CCC1	REAL300018569594	0	52	0.0	-60.64	367.45	9.72	-50.92
CCCC(C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2)C1=CC=CC=C1	REAL300018569595	0	54	0.0	-69.47	407.98	11.03	-58.44
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC(C2=CC=CC=C2)C1	REAL300018569596	0	58	0.0	-64.48	410.45	12.26	-52.22
O=C([O-])C12CC(C[NH2+]CC3=CN=C(C4CC4)O3)(C1)OC21CCC1	REAL300018569597	0	45	0.0	-72.42	359.65	5.61	-66.81
O=C([O-])C12CC(CNCC3=CN=C(C4CC4)O3)(C1)OC21CCC1	REAL300018569597	1	44	-1.0	-48.74	356.44	4.26	-44.48
CC(C)OC1=CC=C(F)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569598	0	52	0.0	-65.99	405.26	9.29	-56.70
CC(C)(C)C1CC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C1	REAL300018569599	0	51	0.0	-64.86	370.99	8.89	-55.97
O=C([O-])C12CC(C[NH2+]CC3=NC4=CC=C(F)C=C4S3)(C1)OC21CCC1	REAL300018569600	0	44	0.0	-72.00	369.02	7.83	-64.17
O=C([O-])C12CC(C[NH2+]CC3=CC(F)=CC=C3OC(F)F)(C1)OC21CCC1	REAL300018569601	0	46	0.0	-71.72	375.22	8.02	-63.70
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CC2=CC=CC=C21	REAL300018569602	0	52	0.0	-73.80	405.41	9.91	-63.89
CCOC1=CN=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569603	0	48	0.0	-73.70	377.22	6.71	-66.99
CCOC1=CC(F)=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569604	0	49	0.0	-73.91	388.94	8.65	-65.26
COC1=CC=C(C(C)C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1	REAL300018569605	0	52	0.0	-71.32	396.43	8.88	-62.44
CN1N=C(C2CC2)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569606	0	49	0.0	-75.62	382.46	7.97	-67.65
O=C([O-])C12CC(C[NH2+]C3CC[N@@H+]4CCCC4C3)(C1)OC21CCC1	REAL300018569607	0	52	1.0	-122.53	371.46	8.62	-113.91
O=C([O-])C12CC(C[NH2+]C3CC[N@H+]4CCCC4C3)(C1)OC21CCC1	REAL300018569607	1	52	1.0	-123.77	365.68	8.85	-114.92
O=C([O-])C12CC(C[NH2+]C3CCC4(CCCCC4)CC3)(C1)OC21CCC1	REAL300018569608	0	58	0.0	-63.93	396.70	10.10	-53.83
CC([NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2)C(C)C1=CC=CC=C1	REAL300018569609	0	51	0.0	-64.89	380.78	9.95	-54.94
O=C([O-])C12CC(C[NH2+]C3CC4=C(C3)C3=CC=CC=C3N4)(C1)OC21CCC1	REAL300018569610	0	50	0.0	-74.06	383.94	9.37	-64.69
CC1CN(CC2=CC=CC=C2)CC1[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569611	0	57	0.0	-65.94	424.94	8.32	-57.62
COC1=CC=CC2=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)C=CC=C12	REAL300018569612	0	52	0.0	-72.82	400.33	9.80	-63.02
O=C([O-])C12CC(C[NH2+]CC3=CC=NN3CC3CC3)(C1)OC21CCC1	REAL300018569613	0	49	0.0	-72.36	380.46	8.37	-63.99
CC(CCC1=CC=CN=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569614	0	50	0.0	-70.51	382.73	8.64	-61.87
CC(C)C1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569615	0	51	0.0	-68.13	391.15	10.23	-57.90
NS(=O)(=O)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)O1	REAL300018569616	0	44	0.0	-80.34	366.77	1.41	-78.93
NS(=O)(=O)C1=CC=C(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)O1	REAL300018569616	1	43	-1.0	-54.94	364.90	0.02	-54.92
O=C([O-])C12CC(C[NH2+]C3CC=C(C4=CC=C(F)C=C4)CC3)(C1)OC21CCC1	REAL300018569617	0	53	0.0	-70.77	409.65	11.33	-59.44
O=C([O-])C12CC(C[NH2+]C3CCC4(CCOCC4)CC3)(C1)OC21CCC1	REAL300018569618	0	56	0.0	-66.99	388.22	7.75	-59.24
COC1=CN=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1C	REAL300018569619	0	48	0.0	-72.72	369.47	6.47	-66.25
NC1=C(Cl)C=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569620	0	44	0.0	-70.46	355.87	6.91	-63.55
CCC1=CNC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=N1	REAL300018569621	0	45	0.0	-70.43	352.13	6.34	-64.09
CCC1=CNC(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=N1	REAL300018569621	1	44	-1.0	-49.10	350.50	5.04	-44.06
O=C([O-])C12CC(C[NH2+]CCC3=CC=C(F)C=C3Cl)(C1)OC21CCC1	REAL300018569622	0	45	0.0	-71.52	372.60	9.56	-61.96
O=C([O-])C12CC(C[NH2+]CC3=CC4=CN=CC=C4O3)(C1)OC21CCC1	REAL300018569623	0	44	0.0	-75.94	353.54	7.10	-68.84
O=C([O-])C12CC(C[NH2+]CC3=CC=C(C(F)(F)F)S3)(C1)OC21CCC1	REAL300018569624	0	42	0.0	-74.35	361.81	8.61	-65.74
CC1=C2C=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)NC2=CC=C1	REAL300018569625	0	49	0.0	-74.71	384.01	8.94	-65.77
CCOC1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC1	REAL300018569626	0	52	0.0	-63.87	382.05	7.81	-56.06
O=C([O-])C12CC(C[NH2+]CC3=CSC(C(F)(F)F)=C3)(C1)OC21CCC1	REAL300018569627	0	42	0.0	-75.37	361.55	8.45	-66.92
CCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(C)=C1	REAL300018569628	0	55	0.0	-70.65	418.84	9.99	-60.66
CC1=C(C)NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=N1	REAL300018569629	0	45	0.0	-70.93	352.03	6.16	-64.77
CC1=C(C)NC(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=N1	REAL300018569629	1	44	-1.0	-49.44	348.81	4.83	-44.61
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1OC1CC1	REAL300018569630	0	54	0.0	-76.63	420.72	9.18	-67.45
O=C([O-])C12CC(C[NH2+]C3CCC4(CCCC4)CC3)(C1)OC21CCC1	REAL300018569631	0	55	0.0	-64.25	386.17	9.81	-54.44
O=C([O-])C12CC(C[NH2+]CC3=CC=C(C(F)F)N=C3)(C1)OC21CCC1	REAL300018569632	0	44	0.0	-78.14	358.95	7.42	-70.72
O=C([O-])C12CC(C[NH2+]C3CCC4=CC=CC=C4CC3)(C1)OC21CCC1	REAL300018569633	0	52	0.0	-68.21	382.26	10.26	-57.95
O=C([O-])C12CC(C[NH2+]CC3=NC=C(Br)S3)(C1)OC21CCC1	REAL300018569634	0	38	0.0	-69.94	335.84	6.15	-63.79
O=C([O-])C12CC(CNCC3=NC=C(Br)S3)(C1)OC21CCC1	REAL300018569634	1	37	-1.0	-45.83	334.68	4.78	-41.05
CCC1(C)CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC1	REAL300018569635	0	54	0.0	-64.39	377.33	9.04	-55.35
O=C([O-])C12CC(C[NH2+]C3CCCC4=CC=CC=C4C3)(C1)OC21CCC1	REAL300018569636	0	52	0.0	-67.10	382.42	10.26	-56.84
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(C(F)F)=N1	REAL300018569637	0	45	0.0	-71.94	361.39	7.02	-64.92
CC([NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2)C1CCCCCC1	REAL300018569638	0	54	0.0	-63.46	375.45	9.52	-53.94
CC([NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018569639	0	54	0.0	-65.40	416.38	10.66	-54.74
CCC1(CC)CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC1	REAL300018569640	0	57	0.0	-64.77	392.49	9.56	-55.21
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=C3CCOC4)(C1)OC21CCC1	REAL300018569641	0	50	0.0	-71.22	377.95	8.32	-62.90
O=C([O-])C12CC(C[NH2+]CC3CC3C3=CC=C(F)C=C3)(C1)OC21CCC1	REAL300018569642	0	49	0.0	-72.88	386.52	10.49	-62.39
CC(CC1=COC2=CC=CC=C12)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569643	0	51	0.0	-68.34	394.58	10.01	-58.33
NS(=O)(=O)C1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569644	0	47	0.0	-80.93	385.17	3.25	-77.68
CCCN1N=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569645	0	48	0.0	-73.36	370.14	7.59	-65.77
CC1=CC=C2C=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)NC2=C1	REAL300018569646	0	49	0.0	-74.39	384.42	8.95	-65.44
O=C([O-])C12CC(C[NH2+]CC3=C4CCCN4N=C3)(C1)OC21CCC1	REAL300018569647	0	46	0.0	-71.70	357.41	6.91	-64.79
O=C([O-])C12CC(C[NH2+]CC3=NN4CCCC4=C3)(C1)OC21CCC1	REAL300018569648	0	46	0.0	-67.77	357.47	6.82	-60.95
O=C([O-])C12CC(CNCC3=NN4CCCC4=C3)(C1)OC21CCC1	REAL300018569648	1	45	-1.0	-51.27	354.26	5.47	-45.80
O=C([O-])C12CC(C[NH2+]CC3=NC=C(C(F)(F)F)S3)(C1)OC21CCC1	REAL300018569649	0	41	0.0	-72.73	354.71	6.59	-66.14
O=C([O-])C12CC(CNCC3=NC=C(C(F)(F)F)S3)(C1)OC21CCC1	REAL300018569649	1	40	-1.0	-46.96	353.36	5.27	-41.69
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(F)=C3OC(F)F)(C1)OC21CCC1	REAL300018569650	0	46	0.0	-70.50	374.35	8.04	-62.46
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569651	0	50	0.0	-79.99	390.18	9.96	-70.03
O=C([O-])C12CC(C[NH2+]C3CCCCC(C4=CC=CC=C4)C3)(C1)OC21CCC1	REAL300018569652	0	58	0.0	-67.47	419.39	11.57	-55.90
CC(C)C1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C1	REAL300018569653	0	51	0.0	-64.47	371.15	8.95	-55.52
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC=CN=C4O3)(C1)OC21CCC1	REAL300018569654	0	44	0.0	-76.49	353.58	5.78	-70.71
CC1=CC(C2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)C=C2)=CC(C)=C1	REAL300018569655	0	58	0.0	-71.80	447.96	13.05	-58.75
O=C([O-])C12CC(C[NH2+]C3CCCC3C3=CC=C(Cl)C=C3)(C1)OC21CCC1	REAL300018569656	0	52	0.0	-67.30	405.21	11.11	-56.19
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CC=C1N1C=NC=N1	REAL300018569657	0	51	0.0	-79.84	399.88	11.76	-68.08
CC1CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC1	REAL300018569658	0	51	0.0	-63.70	361.68	8.70	-55.00
CCC1CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC1	REAL300018569659	0	54	0.0	-63.68	379.09	9.28	-54.40
CC1(C)CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC1	REAL300018569660	0	54	0.0	-64.17	377.47	9.12	-55.05
CC(C)(C)C1CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC1	REAL300018569661	0	60	0.0	-64.03	411.18	10.17	-53.86
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC[N@@H+]1C	REAL300018569662	0	51	1.0	-123.41	358.41	8.19	-115.22
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC[N@H+]1C	REAL300018569662	1	51	1.0	-121.73	358.05	7.66	-114.07
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CCN1C	REAL300018569662	1	50	0.0	-64.67	362.65	5.74	-58.93
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC(F)=CC=C4O3)(C1)OC21CCC1	REAL300018569663	0	45	0.0	-74.97	365.23	8.90	-66.07
O=C([O-])C12CC(C[NH2+]CC3=CC=C(OCC(F)F)C=C3)(C1)OC21CCC1	REAL300018569664	0	49	0.0	-76.08	394.61	8.84	-67.24
O=C([O-])C12CC(C[NH2+]CC3=CC4=C(C=C3OC(F)F)OCO4)(C1)OC21CCC1	REAL300018569665	0	49	0.0	-76.70	395.03	6.66	-70.04
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(Br)=C1	REAL300018569666	0	46	0.0	-67.41	376.70	8.15	-59.26
COCC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569667	0	49	0.0	-70.18	386.00	8.03	-62.15
CN(C)CC1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CS1	REAL300018569668	0	49	0.0	-66.89	392.15	4.80	-62.09
CN(C)CC1=NC(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CS1	REAL300018569668	1	48	-1.0	-48.23	388.70	3.38	-44.85
O=C([O-])C12CC(C[NH2+]CC3=CC=C(SC4=CC=CC=C4)C=C3)(C1)OC21CCC1	REAL300018569669	0	53	0.0	-74.83	430.84	12.40	-62.43
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C(OC(F)F)C=C1C	REAL300018569670	0	52	0.0	-68.84	407.91	9.17	-59.67
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569671	0	59	0.0	-68.86	442.12	9.48	-59.38
CC1=CC=C(CC[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1	REAL300018569672	0	48	0.0	-69.25	373.85	9.76	-59.49
CCCCC(C)C(C)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569673	0	53	0.0	-63.02	381.91	9.21	-53.81
COC1=CC(C)=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1OC	REAL300018569674	0	53	0.0	-73.55	404.47	8.12	-65.43
O=C([O-])C12CC(C[NH2+]CC3=CC=CC=C3C3CC3)(C1)OC21CCC1	REAL300018569675	0	49	0.0	-67.07	373.97	10.31	-56.76
CC1=C(Br)C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)S1	REAL300018569676	0	42	0.0	-69.56	362.48	8.76	-60.80
O=C([O-])C12CC(C[NH2+]CCC3=CC=C(F)C=C3F)(C1)OC21CCC1	REAL300018569677	0	45	0.0	-72.23	364.31	9.19	-63.04
CC1=CC(C)=CC(CC[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569678	0	51	0.0	-69.11	394.57	10.39	-58.72
O=C([O-])C12CC(C[NH2+]CC3=CNN=C3C3=CC=CC(Cl)=C3)(C1)OC21CCC1	REAL300018569679	0	49	0.0	-70.76	403.90	8.70	-62.06
O=C([O-])C12CC(C[NH2+]C3CCCCC3C3=CC=CC=C3Cl)(C1)OC21CCC1	REAL300018569680	0	55	0.0	-61.43	417.98	11.53	-49.90
COC1=CC=C(CC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(C)=C1OC	REAL300018569681	0	59	0.0	-69.64	442.04	9.41	-60.23
COC1=CC=C(N2C=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)C=N2)C=C1	REAL300018569682	0	53	0.0	-77.22	419.25	8.82	-68.40
CC(CCC1=CSC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569683	0	48	0.0	-67.00	377.88	9.37	-57.63
COCCC1=CC=C(OCC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1	REAL300018569684	0	59	0.0	-68.45	452.67	9.06	-59.39
O=C([O-])C12CC(C[NH2+]CC3=C(F)C=NC=C3Br)(C1)OC21CCC1	REAL300018569685	0	41	0.0	-65.81	349.86	7.11	-58.70
O=C([O-])C12CC(CNCC3=C(F)C=NC=C3Br)(C1)OC21CCC1	REAL300018569685	1	40	-1.0	-45.35	346.42	5.72	-39.63
O=C([O-])C12CC(C[NH2+]C3CCCC(C4=CC=C(Cl)C=C4)C3)(C1)OC21CCC1	REAL300018569686	0	55	0.0	-69.29	423.79	11.66	-57.63
O=C([O-])C12CC(C[NH2+]CC3=CNN=C3C3=CSC=C3)(C1)OC21CCC1	REAL300018569687	0	46	0.0	-71.92	377.71	7.17	-64.75
O=C([O-])C12CC(C[NH2+]CC3=CC(C4=CC=CC=N4)=NN3)(C1)OC21CCC1	REAL300018569688	0	48	0.0	-77.53	387.12	6.55	-70.98
CC(CC1=CN(C)N=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569689	0	48	0.0	-67.12	368.36	7.33	-59.79
CN1N=CC2=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)=CN=C21	REAL300018569690	0	47	0.0	-81.87	375.48	7.48	-74.39
CC(CCC1=CC=C(F)C=C1F)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569691	0	51	0.0	-69.98	399.77	10.54	-59.44
CC(C)SC1=CC=CC(Cl)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569692	0	52	0.0	-59.22	420.38	11.05	-48.17
C[N@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569693	0	63	1.0	-126.46	450.22	12.22	-114.24
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569693	1	63	1.0	-126.50	450.35	12.24	-114.26
CN(CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569693	1	62	0.0	-67.01	451.07	10.54	-56.47
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569694	0	54	0.0	-70.76	422.47	11.22	-59.54
COCC(CC1CCOCC1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569695	0	56	0.0	-65.70	409.37	6.65	-59.05
CN1C=C(CCC[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=N1	REAL300018569696	0	48	0.0	-73.66	376.76	7.65	-66.01
O=C([O-])C12CC(C[NH2+]C3CCCC3C3=CC=CC=C3Cl)(C1)OC21CCC1	REAL300018569697	0	52	0.0	-63.03	402.19	11.00	-52.03
CN1CCN(C2=NC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)C=N2)CC1	REAL300018569698	0	57	0.0	-77.76	434.31	6.59	-71.17
C[NH+]1CCN(C2=NC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)C=N2)CC1	REAL300018569698	1	58	1.0	-114.01	436.51	8.95	-105.06
O=C([O-])C12CC(C[NH2+]C3CC=C(C4=CC=C(Cl)C=C4)CC3)(C1)OC21CCC1	REAL300018569699	0	53	0.0	-69.87	419.97	11.78	-58.09
O=C([O-])C12CC(C[NH2+]CC3=C(C4CC4)N(C4=CC=CC=C4)N=N3)(C1)OC21CCC1	REAL300018569700	0	55	0.0	-71.45	430.22	9.81	-61.64
O=C([O-])C12CC(CNCC3=C(C4CC4)N(C4=CC=CC=C4)N=N3)(C1)OC21CCC1	REAL300018569700	1	54	-1.0	-53.56	431.60	8.57	-44.99
CC1CCC2=C(C1)SC(C[NH2+]CC13CC(C(=O)[O-])(C1)C1(CCC1)O3)=N2	REAL300018569701	0	51	0.0	-67.38	400.25	8.66	-58.72
CC1CCC2=C(C1)SC(CNCC13CC(C(=O)[O-])(C1)C1(CCC1)O3)=N2	REAL300018569701	1	50	-1.0	-48.33	397.04	7.32	-41.01
CCC1=CN=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)S1	REAL300018569702	0	44	0.0	-66.72	357.54	7.00	-59.72
CCC1=CN=C(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)S1	REAL300018569702	1	43	-1.0	-46.89	356.38	5.63	-41.26
O=C([O-])C12CC(C[NH2+]CC3=CC=C(F)N=C3)(C1)OC21CCC1	REAL300018569703	0	41	0.0	-80.32	332.42	6.51	-73.81
O=C([O-])C12CC(C[NH2+]CC3=CC=CC=C3N3CCCCC3)(C1)OC21CCC1	REAL300018569704	0	57	0.0	-63.39	424.75	10.36	-53.03
O=C([O-])C12CC(C[NH2+]C3CCC4COCCC4C3)(C1)OC21CCC1	REAL300018569705	0	53	0.0	-67.07	376.12	7.85	-59.22
CC1(C)CC2(CC([NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)C2)CO1	REAL300018569706	0	53	0.0	-68.41	394.20	7.87	-60.54
CC1CC2(CC([NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)C2)CO1	REAL300018569707	0	50	0.0	-68.22	373.80	7.19	-61.03
O=C([O-])C12CC(C[NH2+]C3CCOC4=CC=CC=C4C3)(C1)OC21CCC1	REAL300018569708	0	50	0.0	-68.49	375.57	8.57	-59.92
O=C([O-])C12CC(C[NH2+]C3CCCC4=C(C=CS4)C3)(C1)OC21CCC1	REAL300018569709	0	49	0.0	-67.58	374.67	9.53	-58.05
CN1C=NC2=CC=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)=C21	REAL300018569710	0	48	0.0	-75.81	369.34	9.56	-66.25
COC1=CC=C(C)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569711	0	49	0.0	-68.32	375.21	8.23	-60.09
O=C([O-])C12CC(C[NH2+]CC3=NOC(C4CCC4)=C3)(C1)OC21CCC1	REAL300018569712	0	48	0.0	-67.97	374.50	8.52	-59.45
O=C([O-])C12CC(CNCC3=NOC(C4CCC4)=C3)(C1)OC21CCC1	REAL300018569712	1	47	-1.0	-47.47	372.87	7.21	-40.26
CC1(C2=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)=NO2)CC1	REAL300018569713	0	48	0.0	-68.88	378.52	8.47	-60.41
CC1(C2=CC(CNCC34CC(C(=O)[O-])(C3)C3(CCC3)O4)=NO2)CC1	REAL300018569713	1	47	-1.0	-47.64	375.31	7.11	-40.53
CCC1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569714	0	48	0.0	-66.58	364.43	9.59	-56.99
CC1=CC(F)=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569715	0	45	0.0	-73.09	358.99	9.09	-64.00
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(C)=C1C	REAL300018569716	0	51	0.0	-66.74	380.49	10.03	-56.71
CC(C)(C)C1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569717	0	54	0.0	-62.90	385.50	10.69	-52.21
O=C([O-])C12CC(C[NH2+]CC3=CN=C4CCCCCN34)(C1)OC21CCC1	REAL300018569718	0	52	0.0	-73.87	387.18	8.75	-65.12
COC1=CC=C2SC(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)=CC2=C1	REAL300018569719	0	49	0.0	-72.62	398.10	9.18	-63.44
O=C([O-])C12CC(C[NH2+]CC3=CON=C3C3CC3)(C1)OC21CCC1	REAL300018569720	0	45	0.0	-75.31	358.22	7.93	-67.38
O=C([O-])C12CC(C[NH2+]CC3=CC(C4=CC=CC=C4)=NO3)(C1)OC21CCC1	REAL300018569721	0	48	0.0	-78.03	384.32	9.43	-68.60
CCN1CCC2=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)=CC=C21	REAL300018569722	0	54	0.0	-70.19	403.38	8.44	-61.75
CC1(C)CC2(CO1)CCC([NH2+]CC13CC(C(=O)[O-])(C1)C1(CCC1)O3)CC2	REAL300018569723	0	59	0.0	-69.25	414.96	8.57	-60.68
CSC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1Cl	REAL300018569724	0	46	0.0	-75.28	386.16	9.77	-65.51
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CC=C1C1CC1	REAL300018569725	0	52	0.0	-68.57	397.36	10.93	-57.64
COC1=CC=CC2=C1CCCC([NH2+]CC13CC(C(=O)[O-])(C1)C1(CCC1)O3)C2	REAL300018569726	0	56	0.0	-68.94	410.02	9.72	-59.22
CCOC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CC=N1	REAL300018569727	0	48	0.0	-74.82	379.18	5.93	-68.89
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1C1CC1	REAL300018569728	0	52	0.0	-68.58	397.37	10.93	-57.65
CC1=NN(C2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)C(C)=C2)C=C1	REAL300018569729	0	55	0.0	-77.59	426.27	10.75	-66.84
CC(C)CC1CCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569730	0	54	0.0	-62.46	386.08	10.10	-52.36
O=C([O-])C12CC(C[NH2+]C3CC(C4CCC4)C3)(C1)OC21CCC1	REAL300018569731	0	49	0.0	-63.20	363.61	9.14	-54.06
O=C([O-])C12CC(C[NH2+]CC3=CN=C(C4CCOCC4)O3)(C1)OC21CCC1	REAL300018569732	0	52	0.0	-73.59	401.63	4.73	-68.86
O=C([O-])C12CC(CNCC3=CN=C(C4CCOCC4)O3)(C1)OC21CCC1	REAL300018569732	1	51	-1.0	-49.48	400.47	3.36	-46.12
O=C([O-])C12CC(C[NH2+]CC3=NOC(C4CC4)=C3)(C1)OC21CCC1	REAL300018569733	0	45	0.0	-69.02	359.51	8.04	-60.98
O=C([O-])C12CC(CNCC3=NOC(C4CC4)=C3)(C1)OC21CCC1	REAL300018569733	1	44	-1.0	-48.28	356.06	6.62	-41.66
CC1OC2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)C=C2C1C	REAL300018569734	0	53	0.0	-73.67	404.56	9.46	-64.21
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1OC(F)F	REAL300018569735	0	49	0.0	-69.68	390.27	8.63	-61.05
CC(C)C1=CC=C(O)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569736	0	52	0.0	-68.28	398.82	7.61	-60.67
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)NN=C1C(F)(F)F	REAL300018569737	0	45	0.0	-80.41	367.84	6.27	-74.14
O=C([O-])C12CC(C[NH2+]C3CCC4(CCC4)CC3)(C1)OC21CCC1	REAL300018569738	0	52	0.0	-64.63	373.69	9.33	-55.30
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1O	REAL300018569739	0	46	0.0	-70.81	361.34	6.20	-64.61
O=C([O-])C12CC(C[NH2+]CC3=NC(C4CC4)=CS3)(C1)OC21CCC1	REAL300018569740	0	45	0.0	-68.42	366.57	7.52	-60.90
O=C([O-])C12CC(CNCC3=NC(C4CC4)=CS3)(C1)OC21CCC1	REAL300018569740	1	44	-1.0	-47.01	363.12	6.11	-40.90
O=C([O-])C12CC(C[NH2+]CC3=CN(CC4CC4)N=N3)(C1)OC21CCC1	REAL300018569741	0	48	0.0	-74.42	379.67	7.22	-67.20
O=C([O-])C12CC(CNCC3=CN(CC4CC4)N=N3)(C1)OC21CCC1	REAL300018569741	1	47	-1.0	-52.70	377.02	5.79	-46.91
O=C([O-])C12CC(C[NH2+]CC3=CC=C4CCOC4=C3)(C1)OC21CCC1	REAL300018569742	0	47	0.0	-71.95	367.02	8.20	-63.75
O=C([O-])C12CC(C[NH2+]CC3=NC4=C(CCCC4)N3)(C1)OC21CCC1	REAL300018569743	0	49	0.0	-70.95	373.89	7.38	-63.57
O=C([O-])C12CC(CNCC3=NC4=C(CCCC4)N3)(C1)OC21CCC1	REAL300018569743	1	48	-1.0	-49.58	370.67	6.05	-43.53
O=C([O-])C12CC(C[NH2+]CC3=CC=C4COCCC4=C3)(C1)OC21CCC1	REAL300018569744	0	50	0.0	-71.32	384.65	8.39	-62.93
CC1=CC=CC(F)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569745	0	45	0.0	-65.50	353.25	8.84	-56.66
O=C([O-])C12CC(C[NH2+]CC3=CC=CC=C3C3CCC3)(C1)OC21CCC1	REAL300018569746	0	52	0.0	-67.96	390.58	10.81	-57.15
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(C2CCOCC2)=N1	REAL300018569747	0	56	0.0	-76.60	428.95	7.50	-69.10
O=C([O-])C12CC(C[NH2+]CC3=CN=CC(C4=CC=CN=C4)=C3)(C1)OC21CCC1	REAL300018569748	0	50	0.0	-77.48	395.22	8.15	-69.33
O=C([O-])C12CC(C[NH2+]C3CC(COCC4=CC=CC=C4)C3)(C1)OC21CCC1	REAL300018569749	0	56	0.0	-67.04	431.34	10.18	-56.86
CSC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569750	0	46	0.0	-70.06	371.15	9.32	-60.74
CC(C)(C)N1N=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569751	0	51	0.0	-71.33	378.17	8.01	-63.32
O=C([O-])C12CC(C[NH2+]C3CCC4=CC(Cl)=CC=C4C3)(C1)OC21CCC1	REAL300018569752	0	49	0.0	-71.67	384.96	10.35	-61.32
CC1(C)C2CC([NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)CC21	REAL300018569753	0	49	0.0	-63.89	357.18	8.81	-55.08
CC(C)C1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)N(C)N=C1	REAL300018569754	0	51	0.0	-75.27	393.33	7.84	-67.43
CCC([NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2)C(C)CC1=CC=CC=C1	REAL300018569755	0	57	0.0	-64.93	415.13	11.43	-53.50
CCN1C=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=N1	REAL300018569756	0	45	0.0	-67.04	355.34	6.89	-60.15
CCN1C=CC(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=N1	REAL300018569756	1	44	-1.0	-49.56	352.13	5.53	-44.03
O=C([O-])C12CC(C[NH2+]CC3=CC=C(CC4CC4)S3)(C1)OC21CCC1	REAL300018569757	0	49	0.0	-67.04	396.14	10.55	-56.49
O=C([O-])C12CC(C[NH2+]CC3=CC=C(OC4CC4)C=C3)(C1)OC21CCC1	REAL300018569758	0	50	0.0	-71.83	390.79	9.26	-62.57
O=C([O-])C12CC(C[NH2+]CC3=CC=C(OC(F)(F)F)C=C3F)(C1)OC21CCC1	REAL300018569759	0	46	0.0	-71.49	382.49	8.12	-63.37
CC1=NC=CN1C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(C)=C1	REAL300018569760	0	55	0.0	-78.21	425.50	11.39	-66.82
CC1=C(C)N(C2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)C=C2)C=N1	REAL300018569761	0	55	0.0	-80.00	428.67	11.92	-68.08
O=C([O-])C12CC(C[NH2+]CC3=CC=C(C4CC4)C(C4CC4)=C3)(C1)OC21CCC1	REAL300018569762	0	56	0.0	-69.22	425.36	12.34	-56.88
C[NH+](C)CCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1	REAL300018569763	0	57	1.0	-106.23	431.78	11.05	-95.18
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)OC2=CC=C(F)C=C12	REAL300018569764	0	48	0.0	-73.98	385.63	9.53	-64.45
CC(CC1=CC=C(Cl)C=C1F)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569765	0	48	0.0	-64.08	385.05	10.44	-53.64
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569766	0	52	0.0	-78.59	411.01	9.43	-69.16
CCCN1C=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=N1	REAL300018569767	0	48	0.0	-66.90	376.84	7.65	-59.25
CCCN1C=CC(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=N1	REAL300018569767	1	47	-1.0	-49.26	373.63	6.29	-42.97
CC(C)N1C=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=N1	REAL300018569768	0	48	0.0	-66.58	374.01	7.40	-59.18
CC(C)N1C=CC(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=N1	REAL300018569768	1	47	-1.0	-49.30	370.79	6.04	-43.26
CC(C)(C)C1=CN=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569769	0	53	0.0	-72.82	402.34	8.80	-64.02
O=C([O-])C12CC(C[NH2+]CC3=NN(CC(F)(F)F)C=C3)(C1)OC21CCC1	REAL300018569770	0	45	0.0	-71.18	373.22	7.38	-63.80
O=C([O-])C12CC(CNCC3=NN(CC(F)(F)F)C=C3)(C1)OC21CCC1	REAL300018569770	1	44	-1.0	-51.65	370.01	6.03	-45.62
CN1C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=NC2=C1CCCC2	REAL300018569771	0	52	0.0	-70.98	393.71	9.01	-61.97
CN1C(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=NC2=C1CCCC2	REAL300018569771	1	51	-1.0	-49.61	390.62	7.63	-41.98
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(C(F)(F)F)=N1	REAL300018569772	0	45	0.0	-72.79	367.94	7.14	-65.65
CC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=N1	REAL300018569773	0	44	0.0	-66.99	347.50	7.10	-59.89
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC=CC=C4C=N3)(C1)OC21CCC1	REAL300018569774	0	47	0.0	-67.65	372.09	8.73	-58.92
COC1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CC=C1C	REAL300018569775	0	48	0.0	-69.74	378.23	5.70	-64.04
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(C(F)F)=C3F)(C1)OC21CCC1	REAL300018569776	0	45	0.0	-71.54	366.77	9.18	-62.36
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=C3COCC4)(C1)OC21CCC1	REAL300018569777	0	50	0.0	-69.56	376.07	8.26	-61.30
CCOC1=CC=C(Cl)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569778	0	49	0.0	-65.34	397.66	9.12	-56.22
O=C([O-])C12CC(C[NH2+]CC3=CNN=C3C3=CC=CC(F)=C3)(C1)OC21CCC1	REAL300018569779	0	49	0.0	-71.35	393.57	8.24	-63.11
O=C([O-])C12CC(C[NH2+]CC3=CC4=C(CCCC4)O3)(C1)OC21CCC1	REAL300018569780	0	49	0.0	-68.33	375.22	9.14	-59.19
CCC(C)N1N=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569781	0	51	0.0	-75.01	392.47	8.13	-66.88
O=C([O-])C12CC(C[NH2+]CC3=CN(C4CCCCC4)N=C3)(C1)OC21CCC1	REAL300018569782	0	55	0.0	-71.09	415.58	9.35	-61.74
O=C([O-])C12CC(C[NH2+]C3CC4CCCCC4C3)(C1)OC21CCC1	REAL300018569783	0	52	0.0	-65.03	374.39	9.50	-55.53
COC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=CC=C1C(C)(C)C	REAL300018569784	0	58	0.0	-65.79	424.09	10.03	-55.76
CN1C=C(Br)N=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569785	0	42	0.0	-74.76	350.71	7.13	-67.63
CN1C=C(Br)N=C1CNCC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569785	1	41	-1.0	-49.49	349.08	5.81	-43.68
COC1=CC(C)=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=N1	REAL300018569786	0	48	0.0	-73.87	373.23	5.62	-68.25
O=C([O-])C12CC(C[NH2+]CC3=NC4=CC=CC=C4S3)(C1)OC21CCC1	REAL300018569787	0	44	0.0	-69.96	362.60	7.76	-62.20
COC1=CC=CC(C2CC([NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)C2)=C1	REAL300018569788	0	53	0.0	-71.30	404.41	9.42	-61.88
CC1=NOC(C2CC([NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)C2)=N1	REAL300018569789	0	47	0.0	-76.31	370.32	5.85	-70.46
O=C([O-])C12CC(C[NH2+]C3CC(C4CCOCC4)C3)(C1)OC21CCC1	REAL300018569790	0	53	0.0	-68.37	392.55	8.09	-60.28
CCCN1C=NC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569791	0	48	0.0	-71.50	369.44	9.24	-62.26
O=C([O-])C12CC(C[NH2+]CC=CC3=CC=C4OCOC4=C3)(C1)OC21CCC1	REAL300018569792	0	49	0.0	-76.87	388.04	8.26	-68.61
O=C([O-])C12CC(C[NH2+]CC3=CC=C(CC4CCC4)C=C3)(C1)OC21CCC1	REAL300018569793	0	55	0.0	-67.94	422.01	11.83	-56.11
COC1=CC=C(CC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(C)=C1	REAL300018569794	0	55	0.0	-66.28	411.68	9.38	-56.90
CCC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=NN1CC	REAL300018569795	0	51	0.0	-69.94	390.53	8.27	-61.67
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(C(F)(F)F)=CO1	REAL300018569796	0	45	0.0	-68.05	370.51	8.14	-59.91
CC(F)(F)C1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569797	0	48	0.0	-72.73	384.14	9.83	-62.90
O=C([O-])C12CC(C[NH2+]CC3=CC=C(C4=CSC=C4)N=C3)(C1)OC21CCC1	REAL300018569798	0	48	0.0	-76.01	394.09	9.13	-66.88
CN1C=C(C2=NNC=C2C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=N1	REAL300018569799	0	49	0.0	-73.02	391.21	6.01	-67.01
COC1=CC=C(CCC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(C)=C1	REAL300018569800	0	58	0.0	-70.22	432.76	10.19	-60.03
O=C([O-])C12CC(C[NH2+]C3CC4CCCCCC4C3)(C1)OC21CCC1	REAL300018569801	0	55	0.0	-64.43	381.15	9.81	-54.62
CC1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)CC2=CC=CC=C21	REAL300018569802	0	55	0.0	-67.03	398.54	10.79	-56.24
O=C([O-])C12CC(C[NH2+]CC3=CC=C(C4=CSC=C4)C=C3)(C1)OC21CCC1	REAL300018569803	0	49	0.0	-71.27	396.50	10.73	-60.54
CCOC1=CC(CCC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CC=C1O	REAL300018569804	0	59	0.0	-72.81	449.33	8.46	-64.35
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=CC(Cl)=CC=C43)(C1)OC21CCC1	REAL300018569805	0	48	0.0	-73.71	388.61	10.94	-62.77
COC1=C(C)C(C)=C(OC)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1C	REAL300018569806	0	59	0.0	-66.32	443.19	8.95	-57.37
O=C([O-])C12CC(C[NH2+]CC3=CC=CC=C3OC3CCCCC3)(C1)OC21CCC1	REAL300018569807	0	59	0.0	-63.24	440.49	11.14	-52.10
C=CCC1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569808	0	49	0.0	-67.56	378.01	10.17	-57.39
O=C([O-])C12CC(C[NH2+]CC3=CC=CC=C3COC3CCCCC3)(C1)OC21CCC1	REAL300018569809	0	62	0.0	-70.01	461.12	11.82	-58.19
COCC1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569810	0	49	0.0	-70.92	377.55	8.21	-62.71
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(SC(F)(F)F)=C3)(C1)OC21CCC1	REAL300018569811	0	46	0.0	-74.55	387.33	9.76	-64.79
O=C([O-])C12CC(C[NH2+]CC3=CC=C4CCOCC4=C3)(C1)OC21CCC1	REAL300018569812	0	50	0.0	-71.33	384.64	8.39	-62.94
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)SC2=CC(F)=CC=C12	REAL300018569813	0	48	0.0	-72.84	391.71	10.48	-62.36
O=C([O-])C12CC(C[NH2+]CC3=CC(C4=CC=NC=C4)=NN3)(C1)OC21CCC1	REAL300018569814	0	48	0.0	-81.20	385.55	6.48	-74.72
COC1=CC=C(F)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1OC	REAL300018569815	0	50	0.0	-64.17	395.28	7.59	-56.58
COC1=CC=C(F)C(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1OC	REAL300018569815	1	49	-1.0	-49.49	392.03	6.24	-43.25
O=C([O-])C12CC(C[NH2+]CC=CC3=CC=NC=C3)(C1)OC21CCC1	REAL300018569816	0	45	0.0	-75.15	356.99	7.85	-67.30
CCN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(C2CC2)=N1	REAL300018569817	0	52	0.0	-72.51	407.34	9.15	-63.36
CCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)N=C1	REAL300018569818	0	47	0.0	-66.83	368.83	7.90	-58.93
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1OCCO	REAL300018569819	0	54	0.0	-78.17	422.91	5.34	-72.83
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(C2=CC=NN2C)=N1	REAL300018569820	0	52	0.0	-74.94	416.46	7.22	-67.72
CC(C)(C)C1=NOC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569821	0	50	0.0	-77.15	378.91	8.08	-69.07
O=C([O-])C12CC(C[NH2+]CC3=CC4=CN=CC=C4C=C3)(C1)OC21CCC1	REAL300018569822	0	47	0.0	-76.99	371.93	8.79	-68.20
CC1=CC2=CC=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)=C2O1	REAL300018569823	0	48	0.0	-67.74	380.17	9.46	-58.28
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(F)=C3C(F)(F)F)(C1)OC21CCC1	REAL300018569824	0	45	0.0	-72.68	364.73	9.42	-63.26
O=C([O-])C12CC(C[NH2+]CC3=CON=C3C3CCC3)(C1)OC21CCC1	REAL300018569825	0	48	0.0	-76.66	375.87	8.43	-68.23
O=C([O-])C12CC(C[NH2+]CC3=CC=C(C(F)(F)F)C=C3F)(C1)OC21CCC1	REAL300018569826	0	45	0.0	-73.79	375.23	9.34	-64.45
CC(C)OC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1F	REAL300018569827	0	52	0.0	-76.78	406.46	9.23	-67.55
CC1=NN(C2CCCC2)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1	REAL300018569828	0	55	0.0	-75.27	419.20	9.35	-65.92
O=C([O-])C12CC(C[NH2+]CC3=CC=NN3CC(F)F)(C1)OC21CCC1	REAL300018569829	0	45	0.0	-80.04	361.84	7.11	-72.93
O=C([O-])C12CC(C[NH2+]CC3=CC4=C[NH+]=CC=C4N3)(C1)OC21CCC1	REAL300018569830	0	46	1.0	-116.27	361.21	7.01	-109.26
O=C([O-])C12CC(C[NH2+]CC3=CN(C4=CC=CC(F)=C4)N=C3)(C1)OC21CCC1	REAL300018569831	0	49	0.0	-75.80	396.41	9.63	-66.17
O=C([O-])C12CC(C[NH2+]CC3=NN(C4CCC4)C=C3)(C1)OC21CCC1	REAL300018569832	0	49	0.0	-66.92	377.05	7.89	-59.03
O=C([O-])C12CC(CNCC3=NN(C4CCC4)C=C3)(C1)OC21CCC1	REAL300018569832	1	48	-1.0	-49.20	373.83	6.53	-42.67
O=C([O-])C12CC(C[NH2+]CC3=NN(CC(F)F)C=C3)(C1)OC21CCC1	REAL300018569833	0	45	0.0	-70.36	367.18	7.21	-63.15
O=C([O-])C12CC(CNCC3=NN(CC(F)F)C=C3)(C1)OC21CCC1	REAL300018569833	1	44	-1.0	-49.24	365.12	5.82	-43.42
O=C([O-])C12CC(C[NH2+]CC3=NN(C4CC4(F)F)C=C3)(C1)OC21CCC1	REAL300018569834	0	46	0.0	-71.72	376.85	7.75	-63.97
O=C([O-])C12CC(CNCC3=NN(C4CC4(F)F)C=C3)(C1)OC21CCC1	REAL300018569834	1	45	-1.0	-52.62	373.64	6.40	-46.22
CC1=CN(C)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=N1	REAL300018569835	0	45	0.0	-70.98	350.93	7.24	-63.74
CC1=CN(C)C(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=N1	REAL300018569835	1	44	-1.0	-49.51	349.30	5.92	-43.59
O=C([O-])C12CC(C[NH2+]C3CC4CCCC(C4)C3)(C1)OC21CCC1	REAL300018569836	0	52	0.0	-64.90	365.21	9.10	-55.80
O=C([O-])C12CC(C[NH2+]CC3=NN(C4CCCC4)C=C3)(C1)OC21CCC1	REAL300018569837	0	52	0.0	-66.38	396.72	8.66	-57.72
O=C([O-])C12CC(CNCC3=NN(C4CCCC4)C=C3)(C1)OC21CCC1	REAL300018569837	1	51	-1.0	-48.65	391.97	7.23	-41.42
O=C([O-])C12CC(C[NH2+]CC3=C4OC=CC4=C(F)C=C3)(C1)OC21CCC1	REAL300018569838	0	45	0.0	-73.59	364.71	8.70	-64.89
O=C([O-])C12CC(C[NH2+]CC3=C4OC=CC4=CC(Cl)=C3)(C1)OC21CCC1	REAL300018569839	0	45	0.0	-69.58	375.00	9.14	-60.44
O=C([O-])C12CC(C[NH2+]CC=CC3=CC=CC=C3)(C1)OC21CCC1	REAL300018569840	0	46	0.0	-69.92	361.29	9.60	-60.32
COC1=CC=C2SC(C[NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)=NC2=C1	REAL300018569841	0	48	0.0	-71.45	391.32	7.05	-64.40
CC1=CC(Br)=CC(C)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569842	0	48	0.0	-71.18	385.39	9.98	-61.20
CN1N=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1C1=CC=CO1	REAL300018569843	0	49	0.0	-71.11	392.56	7.63	-63.48
CN1N=C(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1C1=CC=CO1	REAL300018569843	1	48	-1.0	-50.76	389.35	6.28	-44.48
O=C([O-])C12CC(C[NH2+]CC3=C(Cl)C=CC4=C3OCO4)(C1)OC21CCC1	REAL300018569844	0	45	0.0	-63.49	371.01	7.37	-56.12
O=C([O-])C12CC(CNCC3=C(Cl)C=CC4=C3OCO4)(C1)OC21CCC1	REAL300018569844	1	44	-1.0	-47.50	367.56	5.95	-41.55
O=C([O-])C12CC(C[NH2+]CC3=CC=C(C4CCCCC4)C=C3)(C1)OC21CCC1	REAL300018569845	0	58	0.0	-68.10	432.79	12.12	-55.98
CC1=NN(C2CCC2)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569846	0	52	0.0	-72.29	398.99	8.73	-63.56
COC1=CC=CC=C1C=CC[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569847	0	50	0.0	-69.76	390.35	8.96	-60.80
O=C([O-])C12CC(C[NH2+]CC3=CC=C(C4=CC=CC=N4)N=C3)(C1)OC21CCC1	REAL300018569848	0	50	0.0	-77.39	400.12	8.65	-68.74
CN1N=C(C2=CC=CO2)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569849	0	49	0.0	-79.21	393.44	7.57	-71.64
CC(C)(C)N1CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C1	REAL300018569850	0	56	0.0	-63.65	394.15	6.81	-56.84
O=C([O-])C12CC(C[NH2+]CC3=CC=C(CC4=CC=CC=C4)C=C3)(C1)OC21CCC1	REAL300018569851	0	55	0.0	-69.49	433.73	12.77	-56.72
O=C([O-])C12CC(C[NH2+]CC3=CC(C4=CC=CC=C4)=CC=N3)(C1)OC21CCC1	REAL300018569852	0	51	0.0	-68.44	398.95	9.88	-58.56
CC(C)(C)C1=NN(C(C)(C)C)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569853	0	63	0.0	-68.62	460.14	10.52	-58.10
CC1=CC=C(C2CCC([NH2+]CC34CC(C(=O)[O-])(C3)C3(CCC3)O4)CC2)C=C1	REAL300018569854	0	58	0.0	-66.07	420.45	12.03	-54.04
COC1=CC(C)=CC(OC)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569855	0	53	0.0	-59.27	407.96	7.67	-51.60
O=C([O-])C12CC(C[NH2+]CC3=CC=C(CF)C=C3)(C1)OC21CCC1	REAL300018569856	0	45	0.0	-71.25	358.92	9.13	-62.12
O=C([O-])C12CC(C[NH2+]CC3=CC=C4SC=CC4=C3)(C1)OC21CCC1	REAL300018569857	0	45	0.0	-73.66	367.86	9.68	-63.98
O=C([O-])C12CC(C[NH2+]CC3=CC=C(C4=CC=NC=C4)C=C3)(C1)OC21CCC1	REAL300018569858	0	51	0.0	-74.66	399.66	9.96	-64.70
CC(CC1=CN(C)N=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569859	0	48	0.0	-67.12	368.36	7.33	-59.79
O=C([O-])C12CC(C[NH2+]C3CC4CC=CCC4C3)(C1)OC21CCC1	REAL300018569860	0	50	0.0	-67.11	366.42	9.44	-57.67
CC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1C(F)(F)F	REAL300018569861	0	48	0.0	-67.60	375.96	9.91	-57.69
C=CCN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=N1	REAL300018569862	0	46	0.0	-72.86	368.31	7.58	-65.28
O=C([O-])C12CC(C[NH2+]CC3=CC4=NNC=C4C=C3)(C1)OC21CCC1	REAL300018569863	0	45	0.0	-74.53	357.41	7.07	-67.46
CCC(C)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=C1	REAL300018569864	0	54	0.0	-68.05	409.60	10.90	-57.15
O=C([O-])C12CC(C[NH2+]C3CCC4(C3)CCOCC4)(C1)OC21CCC1	REAL300018569865	0	53	0.0	-69.08	381.53	7.62	-61.46
CN1C(CC2=CC=CC=C2)=CN=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569866	0	55	0.0	-71.27	428.82	10.80	-60.47
CN1C(CC2=CC=CC=C2)=CN=C1CNCC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569866	1	54	-1.0	-51.50	427.67	9.43	-42.07
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=C3CCCC4)(C1)OC21CCC1	REAL300018569867	0	52	0.0	-67.42	384.72	10.64	-56.78
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569868	0	49	0.0	-74.41	390.80	10.20	-64.21
O=C([O-])C12CC(C[NH2+]CC3=CC=C(N4C=CN=N4)C=C3)(C1)OC21CCC1	REAL300018569869	0	48	0.0	-83.77	383.30	8.22	-75.55
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C=CC2=CC=CC=C21	REAL300018569870	0	51	0.0	-70.62	388.39	10.99	-59.63
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569871	0	60	0.0	-71.43	456.36	10.00	-61.43
COC1=C2C=CNC2=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569872	0	50	0.0	-67.52	392.84	7.79	-59.73
O=C([O-])C12CC(C[NH2+]CC3=CC=C(N4CCC(O)C4)C=C3)(C1)OC21CCC1	REAL300018569873	0	55	0.0	-72.07	419.95	5.44	-66.63
CCCN1N=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=C1C	REAL300018569874	0	51	0.0	-71.81	394.07	8.24	-63.57
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)=CN=C1N1C=CC=N1	REAL300018569875	0	51	0.0	-80.02	403.06	9.64	-70.38
O=C([O-])C12CC(C[NH2+]C3CCC3CC3=CC=CC=C3)(C1)OC21CCC1	REAL300018569876	0	52	0.0	-66.63	394.06	11.19	-55.44
CCCN1N=C(C)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C1(CCC1)O2	REAL300018569877	0	51	0.0	-73.08	391.28	8.17	-64.91
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)C(C2CCC2)=N1	REAL300018569878	0	52	0.0	-73.23	402.36	8.78	-64.45
CC(C)(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C2(CCC2)O3)O1	REAL300018569879	0	50	0.0	-71.17	388.55	5.77	-65.40
CC(C)(C)C1=NC=C(CNCC23CC(C(=O)[O-])(C2)C2(CCC2)O3)O1	REAL300018569879	1	49	-1.0	-48.91	387.39	4.39	-44.52
CC(C)(C1=CC=C(NCC2=CC=C(C(=O)[O-])C=C2)C=C1)S(C)(=O)=O	REAL300018569880	0	44	-1.0	-59.69	362.35	6.78	-52.91
CC1=C(C(=O)[O-])C=C(CNC2=CC=C(C(C)(C)S(C)(=O)=O)C=C2)O1	REAL300018569881	0	44	-1.0	-58.94	363.41	5.74	-53.20
CC(C)(C1=CC=C(NCC2=C(C(=O)[O-])OC=C2)C=C1)S(C)(=O)=O	REAL300018569882	0	41	-1.0	-62.58	341.75	4.99	-57.59
CC(C)(C1=CC=C(NC2CC[NH+](CC(=O)[O-])CC2)C=C1)S(C)(=O)=O	REAL300018569883	0	50	0.0	-46.57	378.48	6.36	-40.21
CC(C)(C1=CC=C(NC2CCN(CC(=O)[O-])CC2)C=C1)S(C)(=O)=O	REAL300018569883	1	49	-1.0	-60.01	376.36	4.15	-55.86
CC(C)(C1=CC=C(NCC2=CC(C(=O)[O-])=CO2)C=C1)S(C)(=O)=O	REAL300018569884	0	41	-1.0	-58.55	345.42	5.01	-53.54
CC(C)(C1=CC=C(NC2CCC(C(=O)[O-])CC2)C=C1)S(C)(=O)=O	REAL300018569885	0	47	-1.0	-55.63	363.53	6.35	-49.28
CC(C)(C1=CC=C(NCC2=CN(CC(=O)[O-])N=N2)C=C1)S(C)(=O)=O	REAL300018569886	0	43	-1.0	-59.71	359.10	3.60	-56.11
CC(C)(C1=CC=C(NCC2=CC=C(C(=O)[O-])O2)C=C1)S(C)(=O)=O	REAL300018569887	0	41	-1.0	-59.13	345.16	5.28	-53.85
CC(C)(C1=CC=C(NCC2=CC=C(C(=O)[O-])O2)C=C1)S(C)(=O)=O	REAL300018569888	0	41	-1.0	-59.13	345.16	5.28	-53.85
CC(C)(CCNC1=CC=C(C(C)(C)S(C)(=O)=O)C=C1)C(=O)[O-]	REAL300018569889	0	46	-1.0	-57.16	357.88	5.57	-51.59
CC(C)(C1=CC=C(NC2CCC(C(=O)[O-])CC2)C=C1)S(C)(=O)=O	REAL300018569890	0	47	-1.0	-55.63	363.53	6.35	-49.28
CC(C)(C1=CC=C(NCC2=CC=CC(C(=O)[O-])=C2)C=C1)S(C)(=O)=O	REAL300018569891	0	44	-1.0	-62.50	362.35	6.77	-55.73
CC(C)(C1=CC=C(NCC2=CC(C(=O)[O-])=NN2)C=C1)S(C)(=O)=O	REAL300018569892	0	41	-1.0	-61.94	343.76	3.20	-58.74
CC(C)(C1=CC=C(NC2CC[NH+](CCCC(=O)[O-])CC2)C=C1)S(C)(=O)=O	REAL300018569893	0	56	0.0	-69.20	421.43	7.72	-61.48
CC1=NN(CCC(=O)[O-])C(C)=C1CNC1=CC=C(C(C)(C)S(C)(=O)=O)C=C1	REAL300018569894	0	53	-1.0	-55.53	425.72	6.47	-49.06
CC(C)(C1=CC=C(NCC2=CC=C(OCC(=O)[O-])C=C2)C=C1)S(C)(=O)=O	REAL300018569895	0	48	-1.0	-57.38	393.42	7.06	-50.32
CC(C)(C1=CC=C(NCC2=CC=C(OCC(=O)[O-])C=C2)C=C1)S(C)(=O)=O	REAL300018569896	0	48	-1.0	-57.38	393.42	7.06	-50.32
CC(C)(C1=CC=C(NCC2=CSC(C(=O)[O-])=C2)C=C1)S(C)(=O)=O	REAL300018569897	0	41	-1.0	-60.40	352.89	5.82	-54.58
CC(C)(C1=CC=C(NC2CCC(CC(=O)[O-])CC2)C=C1)S(C)(=O)=O	REAL300018569898	0	50	-1.0	-56.18	380.60	6.97	-49.21
CC(C)(C1=CC=C(NCC2=CC(C(=O)[O-])=NO2)C=C1)S(C)(=O)=O	REAL300018569899	0	40	-1.0	-58.65	339.57	4.32	-54.33
CC(C)(C1=CC=C(NCC2=CC=CC(C(=O)[O-])=N2)C=C1)S(C)(=O)=O	REAL300018569900	0	43	-1.0	-64.74	358.19	4.93	-59.81
CC(C)(C1=CC=C(NCC2=CC(C(=O)[O-])=NO2)C=C1)S(C)(=O)=O	REAL300018569901	0	40	-1.0	-58.65	339.57	4.32	-54.33
CC(NC1=CC=C(C(C)(C)S(C)(=O)=O)C=C1)C1CC1C(=O)[O-]	REAL300018569902	0	44	-1.0	-64.17	339.26	5.65	-58.52
CC(C)(C1=CC=C(NC2CC(CC(=O)[O-])C2)C=C1)S(C)(=O)=O	REAL300018569903	0	44	-1.0	-58.67	349.65	5.94	-52.73
CC(OC1=CC=C(CNC2=CC=C(C(C)(C)S(C)(=O)=O)C=C2)C=C1)C(=O)[O-]	REAL300018569904	0	51	-1.0	-58.43	411.29	7.65	-50.78
CC1CC(NC2=CC=C(C(C)(C)S(C)(=O)=O)C=C2)CCC1C(=O)[O-]	REAL300018569905	0	50	-1.0	-60.40	379.06	6.80	-53.60
CC(C)(C1=CC=C(NCC2=CC=C(C=CC(=O)[O-])O2)C=C1)S(C)(=O)=O	REAL300018569906	0	45	-1.0	-63.98	379.66	4.88	-59.10
CC(C)(C1=CC=C(NC2CCCC(C(F)(F)C(=O)[O-])C2)C=C1)S(C)(=O)=O	REAL300018569907	0	50	-1.0	-51.58	385.50	7.35	-44.23
CC(C)(C1=CC=C(NC2CCC(C(F)(F)C(=O)[O-])C2)C=C1)S(C)(=O)=O	REAL300018569908	0	47	-1.0	-53.93	377.00	6.68	-47.25
CC1=C(CNC2=CC=C(C(C)(C)S(C)(=O)=O)C=C2)C=C(C(=O)[O-])O1	REAL300018569909	0	44	-1.0	-60.32	366.18	5.89	-54.43
CC1=C(C(=O)[O-])OC(CNC2=CC=C(C(C)(C)S(C)(=O)=O)C=C2)=C1	REAL300018569910	0	44	-1.0	-59.99	363.13	5.87	-54.12
CC(C)(C1=CC=C(NCC2=CC=C(C(=O)[O-])C(Cl)=C2)C=C1)S(C)(=O)=O	REAL300018569911	0	44	-1.0	-57.98	374.87	7.17	-50.81
CC(CC(C)(C)CC(=O)[O-])NC1=CC=C(C(C)(C)S(C)(=O)=O)C=C1	REAL300018569912	0	52	-1.0	-57.31	384.30	7.47	-49.84
CC1C(CC(=O)[O-])CCC1NC1=CC=C(C(C)(C)S(C)(=O)=O)C=C1	REAL300018569913	0	50	-1.0	-58.88	380.78	7.24	-51.64
CC(C)(C1=CC=C(NC2CC(C)(C(=O)[O-])C2)C=C1)S(C)(=O)=O	REAL300018569914	0	44	-1.0	-57.99	346.95	5.60	-52.39
CN1C=C(CNC2=CC=C(C(C)(C)S(C)(=O)=O)C=C2)C(C(=O)[O-])=N1	REAL300018569915	0	44	-1.0	-69.89	363.61	4.57	-65.32
CCC1=C(C(=O)[O-])C=C(CNC2=CC=C(C(C)(C)S(C)(=O)=O)C=C2)O1	REAL300018569916	0	47	-1.0	-59.54	384.89	6.52	-53.02
CC(C)(C1=CC=C(NC2CCCC(CCCC(=O)[O-])C2)C=C1)S(C)(=O)=O	REAL300018569917	0	56	-1.0	-58.68	424.52	8.52	-50.16
CC(CCCC(C)(C)C(=O)[O-])NC1=CC=C(C(C)(C)S(C)(=O)=O)C=C1	REAL300018569918	0	55	-1.0	-58.76	419.09	7.96	-50.80
CC(C)(C1=CC=C(NCC2=CC=C(C(=O)[O-])C=N2)C=C1)S(C)(=O)=O	REAL300018569919	0	43	-1.0	-57.87	357.50	4.93	-52.94
CC(C)(C1=CC=C(NC2CC(C(=O)[O-])(C3=CC=CC=C3)C2)C=C1)S(C)(=O)=O	REAL300018569920	0	51	-1.0	-60.49	398.52	8.71	-51.78
CN1N=C(C(=O)[O-])C=C1CNC1=CC=C(C(C)(C)S(C)(=O)=O)C=C1	REAL300018569921	0	44	-1.0	-64.95	364.22	4.43	-60.52
CC(C)(C1=CC=C(NCC2=CC=C(CCC(=O)[O-])O2)C=C1)S(C)(=O)=O	REAL300018569922	0	47	-1.0	-56.20	387.15	6.66	-49.54
CC(C)(C1=CC=C(NCC2=CC=C(F)C(C(=O)[O-])=C2)C=C1)S(C)(=O)=O	REAL300018569923	0	44	-1.0	-63.87	366.90	6.80	-57.07
CC(C)(C1=CC=C(NC2CC(CCC(=O)[O-])C2)C=C1)S(C)(=O)=O	REAL300018569924	0	47	-1.0	-57.61	371.64	6.69	-50.92
CC(C)(C1=CC=C(NCC2=CN3N=CC(C(=O)[O-])=C3N=C2)C=C1)S(C)(=O)=O	REAL300018569925	0	46	-1.0	-69.87	385.15	5.73	-64.14
CC(C)(C1=CC=C(NCC2=CC=C(C(=O)[O-])N=C2)C=C1)S(C)(=O)=O	REAL300018569926	0	43	-1.0	-61.81	358.06	4.98	-56.83
CC(C)(C1=CC=C(NCC2=C(F)C=C(C(=O)[O-])C=C2F)C=C1)S(C)(=O)=O	REAL300018569927	0	44	-1.0	-52.17	372.92	6.82	-45.35
CC(C)(C1=CC=C(NCC2=CN=C3C=CC(C(=O)[O-])=CN23)C=C1)S(C)(=O)=O	REAL300018569928	0	47	-1.0	-55.64	389.20	7.18	-48.46
CC1=CC(C(=O)[O-])=NC=C1CNC1=CC=C(C(C)(C)S(C)(=O)=O)C=C1	REAL300018569929	0	46	-1.0	-62.21	375.62	5.68	-56.53
CC(C)(C1=CC=C(NC[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1)S(C)(=O)=O	REAL300018569930	0	47	-1.0	-57.15	367.78	6.44	-50.71
CC(C)(C1=CC=C(NCC2=CC=CN3C(C(=O)[O-])=CN=C23)C=C1)S(C)(=O)=O	REAL300018569931	0	47	-1.0	-65.56	388.03	6.49	-59.07
CC(C)(C1=CC=C(NCC2=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C2)C=C1)S(C)(=O)=O	REAL300018569932	0	51	-1.0	-55.40	408.99	6.35	-49.05
CC(C)(C1=CC=C(NCC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)C=C1)S(C)(=O)=O	REAL300018569933	0	51	-1.0	-60.50	410.15	6.66	-53.84
CC(C)(C1=CC=C(NCC2=CC(C(=O)[O-])=CC=C2O)C=C1)S(C)(=O)=O	REAL300018569934	0	45	-1.0	-59.14	372.34	3.96	-55.18
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NCC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300018569935	0	42	-1.0	-52.17	370.11	9.61	-42.56
CC1=C(C(=O)[O-])C=C(CNC2=CC=C(C3=CC(C(F)(F)F)=NN3C)C=C2)O1	REAL300018569936	0	42	-1.0	-50.54	371.17	8.57	-41.97
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NCC2=C(C(=O)[O-])OC=C2)C=C1	REAL300018569937	0	39	-1.0	-49.66	349.51	7.82	-41.84
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NCC2=CC(C(=O)[O-])=CO2)C=C1	REAL300018569938	0	39	-1.0	-50.09	353.00	7.82	-42.27
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NCC2=CN(CC(=O)[O-])N=N2)C=C1	REAL300018569939	0	41	-1.0	-50.51	366.85	6.44	-44.07
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NCC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018569940	0	39	-1.0	-50.50	352.92	8.11	-42.39
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NCC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018569941	0	39	-1.0	-50.50	352.92	8.11	-42.39
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NCCC(C)(C)C(=O)[O-])C=C1	REAL300018569942	0	44	-1.0	-47.75	364.88	8.39	-39.36
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NCC2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300018569943	0	42	-1.0	-52.91	370.11	9.60	-43.31
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NCC2=CC(C(=O)[O-])=NN2)C=C1	REAL300018569944	0	39	-1.0	-54.48	351.51	6.03	-48.45
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NCC2=CSC(C(=O)[O-])=C2)C=C1	REAL300018569945	0	39	-1.0	-50.73	360.48	8.64	-42.09
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NCC2=CC(C(=O)[O-])=NO2)C=C1	REAL300018569946	0	38	-1.0	-51.43	347.33	7.15	-44.28
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NCC2=CC=CC(C(=O)[O-])=N2)C=C1	REAL300018569947	0	41	-1.0	-55.06	365.95	7.77	-47.29
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NCC2=CC(C(=O)[O-])=NO2)C=C1	REAL300018569948	0	38	-1.0	-51.43	347.33	7.15	-44.28
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NCC2=CC=C(C=CC(=O)[O-])O2)C=C1	REAL300018569949	0	43	-1.0	-56.09	387.41	7.69	-48.40
CC1=C(CNC2=CC=C(C3=CC(C(F)(F)F)=NN3C)C=C2)C=C(C(=O)[O-])O1	REAL300018569950	0	42	-1.0	-51.71	373.95	8.73	-42.98
CC1=C(C(=O)[O-])OC(CNC2=CC=C(C3=CC(C(F)(F)F)=NN3C)C=C2)=C1	REAL300018569951	0	42	-1.0	-51.32	370.89	8.70	-42.62
CN1C=C(CNC2=CC=C(C3=CC(C(F)(F)F)=NN3C)C=C2)C(C(=O)[O-])=N1	REAL300018569952	0	42	-1.0	-57.34	371.37	7.40	-49.94
CCC1=C(C(=O)[O-])C=C(CNC2=CC=C(C3=CC(C(F)(F)F)=NN3C)C=C2)O1	REAL300018569953	0	45	-1.0	-51.04	392.65	9.35	-41.69
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NCC2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300018569954	0	41	-1.0	-48.23	365.25	7.76	-40.47
CN1N=C(C(=O)[O-])C=C1CNC1=CC=C(C2=CC(C(F)(F)F)=NN2C)C=C1	REAL300018569955	0	42	-1.0	-57.66	371.97	7.26	-50.40
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NCC2=CC=C(CCC(=O)[O-])O2)C=C1	REAL300018569956	0	45	-1.0	-47.75	394.74	9.48	-38.27
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NCC2=CC=C(F)C(C(=O)[O-])=C2)C=C1	REAL300018569957	0	42	-1.0	-55.62	374.66	9.64	-45.98
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NCC2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300018569958	0	41	-1.0	-54.54	365.82	7.81	-46.73
CC1=CC(C(=O)[O-])=NC=C1CNC1=CC=C(C2=CC(C(F)(F)F)=NN2C)C=C1	REAL300018569959	0	44	-1.0	-55.09	383.36	8.52	-46.57
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NC[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300018569960	0	45	-1.0	-49.43	375.53	9.27	-40.16
CN1N=C(C(F)(F)F)C=C1C1=CC=C(NCC2=CC(C(=O)[O-])=CC=C2O)C=C1	REAL300018569961	0	43	-1.0	-51.08	380.09	6.79	-44.29
CC(C)C[C@H](C)[NH2+]CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1	REAL300018569962	0	45	0.0	-61.20	351.50	10.74	-50.46
CC(C)C[C@H](C)[NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018569963	0	45	0.0	-77.22	355.42	10.28	-66.94
CC(C)C[C@H](C)[NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018569964	0	45	0.0	-77.22	355.42	10.28	-66.94
CC(C)C[C@H](C)[NH2+]CC1=CC=C(C(=O)[O-])C(Br)=C1	REAL300018569965	0	38	0.0	-72.89	311.73	8.91	-63.98
CC(C)C[C@H](C)[NH2+]CC1=CN=C2C(Br)=CC(C(=O)[O-])=CN12	REAL300018569966	0	41	0.0	-59.99	343.64	9.40	-50.59
CC(C)C[C@H](C)[NH2+]CC1=CC=CC(C(=O)[O-])=C1Br	REAL300018569967	0	38	0.0	-61.85	306.67	8.86	-52.99
CC(C)C[C@H](C)[NH2+]CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018569968	0	41	0.0	-65.79	334.53	9.43	-56.36
CC(C)C[C@H](C)[NH2+]CC1=CN=C2C(C(=O)[O-])=CC(Br)=CN12	REAL300018569969	0	41	0.0	-81.73	343.71	9.61	-72.12
CC(C)C[C@H](C)[NH2+]C1CC(C(=O)[O-])(C2=CC=CC(Br)=C2)C1	REAL300018569970	0	45	0.0	-37.95	349.51	10.65	-27.30
CC(C)C[C@H](C)[NH2+]CC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300018569971	0	38	0.0	-64.94	316.78	9.03	-55.91
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH2+]C2(C3CCCOC3)CC2)O1	REAL300018569972	0	48	0.0	-60.96	365.88	10.13	-50.83
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]C3(C4CCCOC4)CC3)O2)C=C1	REAL300018569973	0	48	0.0	-78.43	369.61	9.46	-68.97
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]C3(C4CCCOC4)CC3)O2)C=C1	REAL300018569974	0	48	0.0	-78.43	369.61	9.46	-68.97
CC1=CC(C[NH2+]C2(C3CCCOC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300018569975	0	51	0.0	-77.76	382.49	9.34	-68.42
O=C([O-])COC1=CC=C(C[NH2+]C2(C3CCCOC3)CC2)C=C1	REAL300018569976	0	45	0.0	-73.75	345.22	8.09	-65.66
O=C([O-])COC1=CC=C(C[NH2+]C2(C3CCCOC3)CC2)C=C1	REAL300018569977	0	45	0.0	-73.75	345.22	8.09	-65.66
CC(OC1=CC=C(C[NH2+]C2(C3CCCOC3)CC2)C=C1)C(=O)[O-]	REAL300018569978	0	48	0.0	-74.08	363.10	8.69	-65.39
O=C([O-])C1=CC=C(C[NH2+]C2(C3CCCOC3)CC2)C=C1Cl	REAL300018569979	0	41	0.0	-74.19	326.61	8.20	-65.99
O=C([O-])C1=CC=C(C[NH2+]C2(C3CCCOC3)CC2)C=C1Br	REAL300018569980	0	41	0.0	-72.84	330.35	8.29	-64.55
O=C([O-])C1=CC2=C(SC(C[NH2+]C3(C4CCCOC4)CC3)=C2)S1	REAL300018569981	0	41	0.0	-76.40	337.92	8.29	-68.11
O=C([O-])C1=C2N=CC(C[NH2+]C3(C4CCCOC4)CC3)=CN2N=C1	REAL300018569982	0	43	0.0	-92.98	332.49	6.56	-86.42
O=C([O-])C1=CN2C(C[NH2+]C3(C4CCCOC4)CC3)=CN=C2C=C1	REAL300018569983	0	44	0.0	-59.52	336.53	8.02	-51.50
O=C([O-])C1=CN2C(C[NH2+]C3(C4CCCOC4)CC3)=CN=C2C(Br)=C1	REAL300018569984	0	44	0.0	-60.59	357.84	8.58	-52.01
O=C([O-])C1=CN=C2C(C[NH2+]C3(C4CCCOC4)CC3)=CC=CN12	REAL300018569985	0	44	0.0	-76.02	335.36	7.32	-68.70
O=C([O-])C1=CC=CC(C[NH2+]C2(C3CCCOC3)CC2)=C1Br	REAL300018569986	0	41	0.0	-61.64	320.94	8.03	-53.61
O=C([O-])[C@H]1C[C@H](N2C=CC(C[NH2+]C3(C4CCCOC4)CC3)=N2)C1	REAL300018569987	0	48	0.0	-64.51	356.21	7.20	-57.31
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH2+]C2(C3CCCOC3)CC2)C1	REAL300018569988	0	48	0.0	-75.77	356.81	7.52	-68.25
O=C([O-])C1=CC(C[NH2+]C2(C3CCCOC3)CC2)=CC(C(F)(F)F)=C1	REAL300018569989	0	44	0.0	-66.19	353.15	8.80	-57.39
O=C([O-])C1=CC(Br)=CN2C(C[NH2+]C3(C4CCCOC4)CC3)=CN=C12	REAL300018569990	0	44	0.0	-81.71	357.91	8.79	-72.92
O=C([O-])C1=CC(Br)=CC(C[NH2+]C2(C3CCCOC3)CC2)=C1	REAL300018569991	0	41	0.0	-64.63	335.40	8.41	-56.22
O=C([O-])C1=CC=C(C[NH+]2CCC(N3N=CC4=CC=CC=C43)CC2)C=C1	REAL300018569992	0	46	0.0	-81.71	364.94	11.89	-69.82
CC1=C(C(=O)[O-])C=C(C[NH+]2CCC(N3N=CC4=CC=CC=C43)CC2)O1	REAL300018569993	0	46	0.0	-70.22	366.62	10.91	-59.31
O=C([O-])C1=C(C[NH+]2CCC(N3N=CC4=CC=CC=C43)CC2)C=CO1	REAL300018569994	0	43	0.0	-50.90	344.14	10.23	-40.67
O=C([O-])C1=COC(C[NH+]2CCC(N3N=CC4=CC=CC=C43)CC2)=C1	REAL300018569995	0	43	0.0	-70.69	348.64	10.18	-60.51
O=C([O-])C1=COC(CN2CCC(N3N=CC4=CC=CC=C43)CC2)=C1	REAL300018569995	1	42	-1.0	-53.51	345.22	7.77	-45.74
O=C([O-])CN1C=C(CN2CCC(N3N=CC4=CC=CC=C43)CC2)N=N1	REAL300018569996	0	44	-1.0	-55.18	360.51	6.44	-48.74
O=C([O-])CN1C=C(C[NH+]2CCC(N3N=CC4=CC=CC=C43)CC2)N=N1	REAL300018569996	1	45	0.0	-68.67	362.43	8.86	-59.81
O=C([O-])C1=CC=C(C[NH+]2CCC(N3N=CC4=CC=CC=C43)CC2)O1	REAL300018569997	0	43	0.0	-73.37	348.39	10.43	-62.94
O=C([O-])C1=CC=C(C[NH+]2CCC(N3N=CC4=CC=CC=C43)CC2)O1	REAL300018569998	0	43	0.0	-73.37	348.39	10.43	-62.94
CC(C)(CC[NH+]1CCC(N2N=CC3=CC=CC=C32)CC1)C(=O)[O-]	REAL300018569999	0	48	0.0	-63.49	360.96	10.74	-52.75
O=C([O-])C1=CC=CC(C[NH+]2CCC(N3N=CC4=CC=CC=C43)CC2)=C1	REAL300018570000	0	46	0.0	-71.68	364.66	11.83	-59.85
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1F	REAL300018574248	0	48	0.0	-73.62	383.90	10.71	-62.91
CC1(C)CCCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574249	0	54	0.0	-64.13	386.04	10.43	-53.70
CC(C)=CCCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574251	0	54	0.0	-64.97	406.35	11.08	-53.89
CC(C)(C)C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574252	0	47	0.0	-64.77	353.03	9.09	-55.68
CC1(C)CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CC(C)(C)C1	REAL300018574253	0	60	0.0	-67.40	426.60	11.29	-56.11
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC=CC=C4S3)(C1)OC2C1=CC=CC=C1	REAL300018574254	0	48	0.0	-72.54	396.21	11.58	-60.96
CC(C)OC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1	REAL300018574255	0	55	0.0	-73.62	429.13	10.86	-62.76
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=CC=C1F	REAL300018574256	0	48	0.0	-75.09	383.81	10.65	-64.44
CC1CCC(C)C([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C1	REAL300018574257	0	54	0.0	-61.93	386.89	10.86	-51.07
O=C([O-])C12CC(C[NH2+]CC3=C4NC=CC4=CC=C3)(C1)OC2C1=CC=CC=C1	REAL300018574258	0	49	0.0	-72.41	388.43	9.99	-62.42
O=C([O-])C12CC(C[NH2+]CC3=CSC([N+](=O)[O-])=C3)(C1)OC2C1=CC=CC=C1	REAL300018574259	0	44	0.0	-85.56	377.14	9.75	-75.81
CC1CC(C)CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C1	REAL300018574260	0	54	0.0	-67.25	397.31	10.98	-56.27
CC(C)CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1	REAL300018574261	0	57	0.0	-70.64	441.08	12.69	-57.95
CC1=CC(C)=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574262	0	51	0.0	-69.09	399.91	11.27	-57.82
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1[N+](=O)[O-]	REAL300018574263	0	51	0.0	-87.83	412.62	10.69	-77.14
O=C([O-])C12CC(C[NH2+]CC3=CC(Cl)=CC(Cl)=C3)(C1)OC2C1=CC=CC=C1	REAL300018574264	0	45	0.0	-75.12	390.56	10.96	-64.16
CC1=CC=CC(C)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574265	0	51	0.0	-69.36	393.05	11.07	-58.29
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(OC(F)F)=C3)(C1)OC2C1=CC=CC=C1	REAL300018574266	0	49	0.0	-74.81	396.35	9.53	-65.28
O=C([O-])C12CC(C[NH2+]CC3=NC=CS3)(C1)OC2C1=CC=CC=C1	REAL300018574267	0	41	0.0	-68.92	341.30	7.12	-61.80
O=C([O-])C12CC(CNCC3=NC=CS3)(C1)OC2C1=CC=CC=C1	REAL300018574267	1	40	-1.0	-48.76	341.77	5.74	-43.02
CC(C)C1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CC1	REAL300018574268	0	57	0.0	-67.54	414.67	11.10	-56.44
O=C([O-])C12CC(C[NH2+]CC3=CN=CN=C3)(C1)OC2C1=CC=CC=C1	REAL300018574269	0	43	0.0	-79.20	349.52	8.02	-71.18
O=C([O-])C12CC(C[NH2+]CC3=CC=NC4=CC=CC=C34)(C1)OC2C1=CC=CC=C1	REAL300018574270	0	50	0.0	-79.42	395.27	10.30	-69.12
CC1CCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574271	0	48	0.0	-64.62	355.55	9.85	-54.77
CC(CCOCC1=CC=CC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574272	0	58	0.0	-69.93	450.88	11.39	-58.54
O=C([O-])C12CC(C[NH2+]C3CC(C4=CC=C(Cl)C=C4)C3)(C1)OC2C1=CC=CC=C1	REAL300018574273	0	52	0.0	-71.83	416.79	12.31	-59.52
O=C([O-])C12CC(C[NH2+]C3CCOCC3)(C1)OC2C1=CC=CC=C1	REAL300018574274	0	46	0.0	-67.27	347.18	6.98	-60.29
CC(C)CCCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574275	0	56	0.0	-64.22	414.79	11.15	-53.07
CCCCC(CC)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574276	0	53	0.0	-65.86	396.35	10.43	-55.43
CCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)S1	REAL300018574277	0	48	0.0	-69.29	392.41	10.72	-58.57
O=C([O-])C12CC(C[NH2+]CC3=CCCOC3)(C1)OC2C1=CC=CC=C1	REAL300018574278	0	47	0.0	-71.26	366.87	7.83	-63.43
CN1C2=CC=CC=C2N=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574279	0	51	0.0	-75.89	403.76	10.34	-65.55
O=C([O-])C12CC(C[NH2+]CC3=CC=C4OCCC4=C3)(C1)OC2C1=CC=CC=C1	REAL300018574280	0	50	0.0	-74.14	392.98	9.79	-64.35
O=C([O-])C12CC(C[NH2+]CC3=CC=C(N4CCCC4)N=C3)(C1)OC2C1=CC=CC=C1	REAL300018574281	0	56	0.0	-74.64	431.02	9.86	-64.78
O=C([O-])C12CC(C[NH2+]CC3=CN=CS3)(C1)OC2C1=CC=CC=C1	REAL300018574282	0	41	0.0	-72.06	341.82	7.24	-64.82
O=C([O-])C12CC(C[NH2+]CC3=C4C=CNC4=CC=C3)(C1)OC2C1=CC=CC=C1	REAL300018574283	0	49	0.0	-68.82	388.24	10.01	-58.81
CN1C=NC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574284	0	45	0.0	-75.93	360.47	9.17	-66.76
O=C([O-])C12CC(C[NH2+]CC3=CC=C4C=CNC4=C3)(C1)OC2C1=CC=CC=C1	REAL300018574285	0	49	0.0	-72.47	388.46	9.98	-62.49
CC1=NN(C)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574286	0	48	0.0	-77.71	381.38	8.18	-69.53
CC(CC1=CC=CS1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574287	0	48	0.0	-63.82	384.98	10.46	-53.36
CC1=CC(F)=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574288	0	48	0.0	-75.17	380.05	10.72	-64.45
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574289	0	60	0.0	-65.71	436.26	12.92	-52.79
CN(C)C1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574290	0	53	0.0	-65.73	410.99	10.05	-55.68
O=C([O-])C12CC(C[NH2+]CC3=CSC=N3)(C1)OC2C1=CC=CC=C1	REAL300018574291	0	41	0.0	-67.54	341.13	6.98	-60.56
O=C([O-])C12CC(CNCC3=CSC=N3)(C1)OC2C1=CC=CC=C1	REAL300018574291	1	40	-1.0	-48.77	341.35	5.63	-43.14
O=C([O-])C12CC(C[NH2+]C3CCN(C4=CN=CC=N4)CC3)(C1)OC2C1=CC=CC=C1	REAL300018574292	0	55	0.0	-74.89	419.80	7.82	-67.07
CC1=NNC(C)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574293	0	48	0.0	-74.01	380.23	7.53	-66.48
CC(C)(C)N1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=N1	REAL300018574294	0	54	0.0	-73.42	422.66	9.83	-63.59
CN1N=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574295	0	45	0.0	-77.52	359.44	7.60	-69.92
O=C([O-])C12CC(C[NH2+]CC3=CN=C(N4CCCC4)N=C3)(C1)OC2C1=CC=CC=C1	REAL300018574296	0	55	0.0	-80.07	428.91	9.89	-70.18
CC(C)C1=NN(C)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574297	0	54	0.0	-74.60	424.04	9.67	-64.93
COCCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574298	0	56	0.0	-72.05	442.08	9.45	-62.60
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1Cl	REAL300018574299	0	49	0.0	-75.75	402.63	9.80	-65.95
COC1=NC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574300	0	48	0.0	-69.03	382.79	6.76	-62.27
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=NC=CC=C34)(C1)OC2C1=CC=CC=C1	REAL300018574301	0	50	0.0	-78.97	394.92	10.27	-68.70
CC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)S1	REAL300018574302	0	44	0.0	-73.00	365.52	8.00	-65.00
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=C3OCCO4)(C1)OC2C1=CC=CC=C1	REAL300018574303	0	51	0.0	-70.32	401.72	9.25	-61.07
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=C3OCCCO4)(C1)OC2C1=CC=CC=C1	REAL300018574304	0	54	0.0	-71.82	419.74	10.03	-61.79
O=C([O-])C12CC(C[NH2+]C3CC(C4=CC=CC(Cl)=C4)C3)(C1)OC2C1=CC=CC=C1	REAL300018574305	0	52	0.0	-74.35	422.79	12.48	-61.87
O=C([O-])C12CC(C[NH2+]C3CC(C4=CC=CC=C4Cl)C3)(C1)OC2C1=CC=CC=C1	REAL300018574306	0	52	0.0	-72.70	419.46	12.42	-60.28
CCCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574307	0	55	0.0	-70.63	429.95	10.98	-59.65
CC(CN1C=NC=N1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574308	0	47	0.0	-73.61	373.21	10.13	-63.48
C#CCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1	REAL300018574309	0	54	0.0	-74.76	438.50	11.56	-63.20
CC1=C2C=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CC=CC=C3)O4)C=NC2=NN1	REAL300018574310	0	50	0.0	-85.66	399.58	8.50	-77.16
CC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=N1	REAL300018574311	0	46	0.0	-77.34	370.94	8.02	-69.32
CCC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)S1	REAL300018574312	0	47	0.0	-72.88	387.00	8.75	-64.13
O=C([O-])C12CC(C[NH2+]CC3=CC=CC=C3N3C=NC=N3)(C1)OC2C1=CC=CC=C1	REAL300018574313	0	51	0.0	-65.37	403.19	13.12	-52.25
O=C([O-])C12CC(C[NH2+]CC3=CN=C4C=CC=CN34)(C1)OC2C1=CC=CC=C1	REAL300018574314	0	48	0.0	-78.57	386.73	10.45	-68.12
CN(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)S1	REAL300018574315	0	49	0.0	-72.31	402.11	9.02	-63.29
CC(C)OC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574316	0	55	0.0	-70.46	426.38	10.80	-59.66
CC(C)C1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=CS1	REAL300018574317	0	50	0.0	-68.48	406.59	9.07	-59.41
CC(C)C1=NC(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=CS1	REAL300018574317	1	49	-1.0	-50.04	401.95	7.58	-42.46
O=C([O-])C12CC(C[NH2+]CC3=CSC(C4CC4)=N3)(C1)OC2C1=CC=CC=C1	REAL300018574318	0	48	0.0	-67.50	392.97	9.20	-58.30
O=C([O-])C12CC(CNCC3=CSC(C4CC4)=N3)(C1)OC2C1=CC=CC=C1	REAL300018574318	1	47	-1.0	-49.89	390.99	7.80	-42.09
CCC1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=CS1	REAL300018574319	0	47	0.0	-69.34	387.93	8.48	-60.86
CCC1=NC(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=CS1	REAL300018574319	1	46	-1.0	-48.81	381.99	7.05	-41.76
CC(CCC1=CC=CC(F)=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574320	0	54	0.0	-73.46	423.26	12.18	-61.28
CC1=CC=CC(CCC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574321	0	57	0.0	-69.97	438.25	12.78	-57.19
CC1=CC=C(CCC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1	REAL300018574322	0	57	0.0	-69.80	438.25	12.78	-57.02
O=C([O-])C12CC(C[NH2+]C3CCC(F)(F)CC3)(C1)OC2C1=CC=CC=C1	REAL300018574323	0	48	0.0	-74.33	369.87	9.51	-64.82
O=C([O-])C12CC(C[NH2+]C3CC[NH+](CC4CC4)CC3)(C1)OC2C1=CC=CC=C1	REAL300018574324	0	58	1.0	-131.56	426.97	11.43	-120.13
O=C([O-])C12CC(C[NH2+]C3CCN(CC4CC4)CC3)(C1)OC2C1=CC=CC=C1	REAL300018574324	1	57	0.0	-68.10	424.41	9.02	-59.08
CC(C)(C)C1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=CS1	REAL300018574325	0	53	0.0	-68.17	425.53	9.58	-58.59
CC(C)(C)C1=NC(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=CS1	REAL300018574325	1	52	-1.0	-48.75	420.65	8.12	-40.63
O=C([O-])C12CC(C[NH2+]CC3=CC4=NC=CN=C4C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574326	0	49	0.0	-78.96	393.14	8.37	-70.59
O=C([O-])C12CC(C[NH2+]CC3=CN4C=C(Cl)C=CC4=N3)(C1)OC2C1=CC=CC=C1	REAL300018574327	0	48	0.0	-72.36	402.52	11.05	-61.31
CC(C)(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)S1	REAL300018574328	0	53	0.0	-72.32	425.66	9.82	-62.50
CC(C)C[NH+]1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CC1	REAL300018574329	0	60	1.0	-130.73	434.24	11.31	-119.42
CC(C)CN1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CC1	REAL300018574329	1	59	0.0	-65.42	431.56	9.37	-56.05
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C(C)S1	REAL300018574330	0	48	0.0	-70.35	388.97	10.53	-59.82
CC([NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2)C1CCCC1	REAL300018574331	0	51	0.0	-64.13	370.30	9.95	-54.18
C#CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1	REAL300018574332	0	51	0.0	-76.34	417.00	10.79	-65.55
CC(C)(C)[NH+]1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CC1	REAL300018574333	0	60	1.0	-127.46	424.61	10.62	-116.84
CC(C)(C)N1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CC1	REAL300018574333	1	59	0.0	-67.44	423.00	8.50	-58.94
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=CC=C1SC	REAL300018574334	0	53	0.0	-76.17	426.01	10.30	-65.87
O=C([O-])C12CC(C[NH2+]CC3=CC(C4=CC=CC=C4)=NN3)(C1)OC2C1=CC=CC=C1	REAL300018574335	0	52	0.0	-80.50	418.22	9.96	-70.54
C=CCCC(CC)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574336	0	51	0.0	-66.79	387.66	10.22	-56.57
CCN1C=CN=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574337	0	48	0.0	-73.07	381.62	9.26	-63.81
CCN1C=CN=C1CNCC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574337	1	47	-1.0	-51.04	378.11	7.98	-43.06
CCOCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574338	0	48	0.0	-63.93	367.99	7.70	-56.23
CCCC(CC1=CC=CC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574339	0	57	0.0	-63.56	424.96	12.53	-51.03
O=C([O-])C12CC(C[NH2+]CC3=CN(C4=CC=CC=C4)N=N3)(C1)OC2C1=CC=CC=C1	REAL300018574340	0	51	0.0	-78.30	412.79	9.84	-68.46
O=C([O-])C12CC(CNCC3=CN(C4=CC=CC=C4)N=N3)(C1)OC2C1=CC=CC=C1	REAL300018574340	1	50	-1.0	-56.31	409.89	8.42	-47.89
CCN1N=C(C)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1C	REAL300018574341	0	54	0.0	-72.75	420.21	9.62	-63.13
C=CCC(C)C(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574342	0	51	0.0	-66.89	382.36	9.96	-56.93
CC(C)CCC1CCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574343	0	60	0.0	-66.23	441.35	12.24	-53.99
CCCCC1CCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574344	0	57	0.0	-65.67	418.57	12.10	-53.57
CN1N=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C2=CC=CC=C21	REAL300018574345	0	51	0.0	-73.35	409.83	9.93	-63.42
CN1C=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574346	0	45	0.0	-70.32	362.76	7.72	-62.60
CN1C=CC(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574346	1	44	-1.0	-52.81	359.85	6.32	-46.49
O=C([O-])C12CC(C[NH2+]CC3=C4C=CC=CC4=NN3)(C1)OC2C1=CC=CC=C1	REAL300018574347	0	48	0.0	-83.12	386.77	8.63	-74.49
O=C([O-])C12CC(C[NH2+]CC3=NNC4=CC=CC=C43)(C1)OC2C1=CC=CC=C1	REAL300018574347	1	48	0.0	-73.02	385.91	8.66	-64.36
CN(C)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1F	REAL300018574348	0	53	0.0	-76.12	418.00	9.50	-66.62
O=C([O-])C12CC(C[NH2+]CC3=NC=CN3CC(F)(F)F)(C1)OC2C1=CC=CC=C1	REAL300018574349	0	48	0.0	-75.48	397.09	9.50	-65.98
O=C([O-])C12CC(CNCC3=NC=CN3CC(F)(F)F)(C1)OC2C1=CC=CC=C1	REAL300018574349	1	47	-1.0	-54.18	391.69	9.16	-45.02
CC1(C)CC2=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CC=CC=C3)O4)=CC=C2O1	REAL300018574350	0	56	0.0	-73.92	434.51	11.20	-62.72
CC1=NSC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574351	0	44	0.0	-76.11	365.37	8.45	-67.66
O=C([O-])C12CC(C[NH2+]CC3=COC(C4=CC=CC=C4)=N3)(C1)OC2C1=CC=CC=C1	REAL300018574352	0	51	0.0	-72.21	413.17	8.41	-63.80
O=C([O-])C12CC(CNCC3=COC(C4=CC=CC=C4)=N3)(C1)OC2C1=CC=CC=C1	REAL300018574352	1	50	-1.0	-53.67	413.65	7.02	-46.65
CC(CC1=CSC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574353	0	48	0.0	-64.99	382.18	10.28	-54.71
O=C([O-])C12CC(C[NH2+]CC3CCCCCCC3)(C1)OC2C1=CC=CC=C1	REAL300018574354	0	57	0.0	-69.78	401.94	11.13	-58.65
CC1=CSC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574355	0	44	0.0	-70.19	366.47	7.74	-62.45
CC1=CSC(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574355	1	43	-1.0	-48.93	363.57	6.33	-42.60
CC1=NC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574356	0	47	0.0	-74.33	369.82	8.80	-65.53
CC(CSC(C)(C)C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574357	0	54	0.0	-62.59	413.04	10.76	-51.83
CN(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)N1C	REAL300018574358	0	53	0.0	-76.55	412.33	9.40	-67.15
O=C([O-])C12CC(C[NH2+]CC3=NC(C4=CC=CC=C4)=CN3)(C1)OC2C1=CC=CC=C1	REAL300018574359	0	52	0.0	-77.67	418.81	10.32	-67.35
O=C([O-])C12CC(CNCC3=NC(C4=CC=CC=C4)=CN3)(C1)OC2C1=CC=CC=C1	REAL300018574359	1	51	-1.0	-55.59	415.90	8.92	-46.67
CC(C)OCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574360	0	51	0.0	-63.79	388.26	8.45	-55.34
CC(C)COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1	REAL300018574361	0	58	0.0	-73.40	452.82	11.73	-61.67
COCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1	REAL300018574362	0	56	0.0	-75.87	444.84	9.51	-66.36
COCC(CC(C)C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574363	0	54	0.0	-63.65	403.43	8.61	-55.04
O=C([O-])C12CC(C[NH2+]C3CCCOC3)(C1)OC2C1=CC=CC=C1	REAL300018574364	0	46	0.0	-66.13	347.19	7.01	-59.12
CC1(C)CCCC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C1	REAL300018574365	0	57	0.0	-67.98	411.28	11.22	-56.76
CC1=CC(N(C)C)=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574366	0	56	0.0	-69.34	426.20	11.01	-58.33
CC1(C)CCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574367	0	51	0.0	-64.68	376.64	10.32	-54.36
O=C([O-])C12CC(C[NH2+]CC3=CC=C4CCCC4=C3)(C1)OC2C1=CC=CC=C1	REAL300018574368	0	52	0.0	-69.57	402.63	11.86	-57.71
CC1=CC=CC=C1CC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574369	0	54	0.0	-66.64	410.71	11.78	-54.86
CC1=CC=CC(CC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574370	0	54	0.0	-66.82	416.09	11.99	-54.83
COC1=CC2=C(C=C1C[NH2+]CC13CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O3)OCO2	REAL300018574371	0	52	0.0	-72.72	412.93	8.04	-64.68
COC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)SC=C1	REAL300018574372	0	46	0.0	-64.85	380.01	8.43	-56.42
CC(C)COC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574373	0	58	0.0	-70.40	450.05	11.67	-58.73
O=C([O-])C12CC(C[NH2+]CC3=CC=C(F)C4=CC=CC=C34)(C1)OC2C1=CC=CC=C1	REAL300018574374	0	51	0.0	-78.42	405.35	12.20	-66.22
O=C([O-])C12CC(C[NH2+]CCC3CCOCC3)(C1)OC2C1=CC=CC=C1	REAL300018574375	0	52	0.0	-70.54	392.90	8.59	-61.95
O=C([O-])C12CC(C[NH2+]CC3CCSCC3)(C1)OC2C1=CC=CC=C1	REAL300018574376	0	49	0.0	-74.84	377.18	10.04	-64.80
CC(C)COC1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574377	0	58	0.0	-65.82	451.49	11.78	-54.04
O=C([O-])C12CC(C[NH2+]CC3CCCCCC3)(C1)OC2C1=CC=CC=C1	REAL300018574378	0	54	0.0	-69.90	391.01	10.81	-59.09
CC1(C)CC2=CC=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CC=CC=C3)O4)=C2O1	REAL300018574379	0	56	0.0	-65.36	434.27	11.21	-54.15
O=C([O-])C12CC(C[NH2+]CC3=C(Cl)C=NC=C3Cl)(C1)OC2C1=CC=CC=C1	REAL300018574380	0	44	0.0	-66.80	383.35	9.05	-57.75
O=C([O-])C12CC(CNCC3=C(Cl)C=NC=C3Cl)(C1)OC2C1=CC=CC=C1	REAL300018574380	1	43	-1.0	-46.89	379.64	7.65	-39.24
O=C([O-])C12CC(C[NH2+]CC3=NC4=C(CCCC4)S3)(C1)OC2C1=CC=CC=C1	REAL300018574381	0	51	0.0	-69.53	408.40	9.76	-59.77
O=C([O-])C12CC(CNCC3=NC4=C(CCCC4)S3)(C1)OC2C1=CC=CC=C1	REAL300018574381	1	50	-1.0	-49.47	405.50	8.35	-41.12
O=C([O-])C12CC(C[NH2+]CC3=CC=NC=C3Cl)(C1)OC2C1=CC=CC=C1	REAL300018574382	0	44	0.0	-71.69	366.07	8.74	-62.95
CC(C)(C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2)N1CCOCC1	REAL300018574383	0	57	0.0	-69.44	413.45	6.86	-62.58
CCC([NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2)C1CCCC1	REAL300018574384	0	54	0.0	-64.83	392.20	10.57	-54.26
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=NN1C	REAL300018574385	0	48	0.0	-69.91	382.25	8.18	-61.73
CC1=CC(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=NN1C	REAL300018574385	1	47	-1.0	-53.16	376.32	6.81	-46.35
CCC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=N1	REAL300018574386	0	49	0.0	-79.07	392.84	8.59	-70.48
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(N4C=CC=N4)=C3)(C1)OC2C1=CC=CC=C1	REAL300018574387	0	52	0.0	-74.08	415.59	11.20	-62.88
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=NO1	REAL300018574388	0	44	0.0	-69.68	353.44	8.12	-61.56
CC1=CC(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=NO1	REAL300018574388	1	43	-1.0	-50.07	353.66	6.78	-43.29
CCN1C=NC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574389	0	48	0.0	-73.50	375.60	10.17	-63.33
CC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)N1C	REAL300018574390	0	48	0.0	-76.33	379.36	8.99	-67.34
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC=NC=C4C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574391	0	50	0.0	-77.45	398.10	10.43	-67.02
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=NNC=C43)(C1)OC2C1=CC=CC=C1	REAL300018574392	0	48	0.0	-81.49	384.94	8.73	-72.76
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=CNN=C43)(C1)OC2C1=CC=CC=C1	REAL300018574393	0	48	0.0	-67.58	386.16	8.70	-58.88
O=C([O-])C12CC(C[NH2+]CC3=CN=C4CCCN34)(C1)OC2C1=CC=CC=C1	REAL300018574394	0	49	0.0	-75.37	385.89	9.59	-65.78
CS(=O)(=O)N1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CC1	REAL300018574395	0	53	0.0	-76.94	410.36	5.77	-71.17
O=C([O-])C12CC(C[NH2+]CC3=CC=C(F)C=N3)(C1)OC2C1=CC=CC=C1	REAL300018574396	0	44	0.0	-74.67	361.27	8.26	-66.41
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)SC=N1	REAL300018574397	0	44	0.0	-73.02	362.73	7.78	-65.24
COC1=CC(F)=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574398	0	49	0.0	-76.20	395.80	9.38	-66.82
CC(CC1=CN=CC=N1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574399	0	49	0.0	-64.64	382.40	8.36	-56.28
CC(C)(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=N1	REAL300018574400	0	55	0.0	-76.81	431.09	10.00	-66.81
CC1=NOC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574401	0	44	0.0	-76.61	353.44	8.15	-68.46
CC1=NOC(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574401	1	43	-1.0	-49.66	353.66	6.81	-42.85
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=CO1	REAL300018574402	0	45	0.0	-70.49	358.68	8.82	-61.67
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C(Cl)=C1	REAL300018574403	0	48	0.0	-66.93	394.00	11.12	-55.81
O=C([O-])C12CC(C[NH2+]CCC3=CC=CC(Cl)=C3)(C1)OC2C1=CC=CC=C1	REAL300018574404	0	48	0.0	-75.45	398.13	11.28	-64.17
O=C([O-])C12CC(C[NH2+]CC3=NOC=C3)(C1)OC2C1=CC=CC=C1	REAL300018574405	0	41	0.0	-69.97	331.50	7.29	-62.68
O=C([O-])C12CC(CNCC3=NOC=C3)(C1)OC2C1=CC=CC=C1	REAL300018574405	1	40	-1.0	-50.30	331.72	5.95	-44.35
O=C([O-])C12CC(C[NH2+]C3CCCC3C3=CC=CC=C3)(C1)OC2C1=CC=CC=C1	REAL300018574406	0	55	0.0	-62.61	411.00	12.68	-49.93
O=C([O-])C12CC(C[NH2+]CC3=CC=C(F)C4=CC=CN=C34)(C1)OC2C1=CC=CC=C1	REAL300018574407	0	50	0.0	-71.11	404.25	10.59	-60.52
O=C([O-])C12CC(C[NH2+]CC3=CC(F)=CC4=CC=CN=C43)(C1)OC2C1=CC=CC=C1	REAL300018574408	0	50	0.0	-68.94	404.99	10.63	-58.31
CS(=O)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1	REAL300018574409	0	50	0.0	-83.97	412.07	8.61	-75.36
CC(C)CCN1C=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574410	0	58	0.0	-70.56	446.80	12.38	-58.18
CCC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CCO1	REAL300018574411	0	52	0.0	-69.80	391.86	8.58	-61.22
CC(C)C1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CCO1	REAL300018574412	0	55	0.0	-70.25	407.61	9.17	-61.08
O=C([O-])C12CC(C[NH2+]CC3=CC=C4CCCCC4=C3)(C1)OC2C1=CC=CC=C1	REAL300018574413	0	55	0.0	-69.01	419.79	12.44	-56.57
O=C([O-])C12CC(C[NH2+]C3CCC(C4CCCCC4)CC3)(C1)OC2C1=CC=CC=C1	REAL300018574414	0	64	0.0	-67.55	456.31	12.97	-54.58
CC(C)CC(C)CC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574415	0	59	0.0	-66.15	431.03	11.53	-54.62
CCC1CCC1[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574416	0	48	0.0	-63.96	365.47	9.64	-54.32
CC1=CC=C(C(C)C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1	REAL300018574417	0	54	0.0	-71.57	417.30	11.97	-59.60
COCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)O1	REAL300018574418	0	49	0.0	-73.71	396.21	8.03	-65.68
CC(C)(C)OC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574419	0	58	0.0	-69.92	438.19	11.08	-58.84
CC(C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2)C1CCCCC1	REAL300018574420	0	57	0.0	-66.92	412.84	11.40	-55.52
CCC(CC)(CC)C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574421	0	56	0.0	-66.44	395.12	10.47	-55.97
CC1=CN=C(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)O1	REAL300018574422	0	43	-1.0	-51.03	354.06	4.20	-46.83
CC1=CN=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)O1	REAL300018574422	1	44	0.0	-72.41	356.23	5.59	-66.82
O=C([O-])C12CC(C[NH2+]C3CCC4=CC=CC(Cl)=C4C3)(C1)OC2C1=CC=CC=C1	REAL300018574423	0	52	0.0	-67.58	410.87	12.01	-55.57
CC1=CNC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574424	0	45	0.0	-74.46	361.23	7.34	-67.12
CC1=CNC(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574424	1	44	-1.0	-52.98	355.54	5.89	-47.09
CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C(C)=C1	REAL300018574425	0	55	0.0	-72.67	426.06	10.85	-61.82
COC1=CC(C)=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574426	0	52	0.0	-66.19	409.43	10.03	-56.16
O=C([O-])C12CC(C[NH2+]CC3CCC4=CC=CC=C4C3)(C1)OC2C1=CC=CC=C1	REAL300018574427	0	55	0.0	-72.48	415.82	12.44	-60.04
O=C([O-])C12CC(C[NH2+]C3CCC(C4=CC=C(F)C=C4)C3)(C1)OC2C1=CC=CC=C1	REAL300018574428	0	55	0.0	-74.59	426.26	12.40	-62.19
CC1=NC(C)=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)O1	REAL300018574429	0	47	0.0	-73.47	374.55	6.12	-67.35
COCC1=CSC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574430	0	49	0.0	-71.31	404.34	8.86	-62.45
CCCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)S1	REAL300018574431	0	51	0.0	-69.67	414.98	11.47	-58.20
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)N=C1	REAL300018574432	0	47	0.0	-69.88	376.30	8.83	-61.05
O=C([O-])C12CC(C[NH2+]CC3=CC=NS3)(C1)OC2C1=CC=CC=C1	REAL300018574433	0	41	0.0	-76.00	343.62	7.86	-68.14
CC(C)N1C=CN=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574434	0	51	0.0	-72.53	400.74	9.82	-62.71
CC(C)N1C=CN=C1CNCC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574434	1	50	-1.0	-51.91	397.84	8.41	-43.50
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=CC=C1[N+](=O)[O-]	REAL300018574435	0	50	0.0	-84.86	396.44	11.15	-73.71
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=CC=C1Cl	REAL300018574436	0	49	0.0	-77.16	402.63	9.80	-67.36
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=CS1	REAL300018574437	0	45	0.0	-69.26	368.96	9.70	-59.56
COC1=CC=CC(C)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574438	0	52	0.0	-65.54	405.06	9.89	-55.65
O=C([O-])C12CC(C[NH2+]CC3=C4OC=CC4=CC=C3)(C1)OC2C1=CC=CC=C1	REAL300018574439	0	48	0.0	-70.21	387.23	10.33	-59.88
O=C([O-])C12CC(C[NH2+]CC3=NN(C4=CC=CC=C4)C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574440	0	52	0.0	-72.82	418.78	11.13	-61.69
O=C([O-])C12CC(CNCC3=NN(C4=CC=CC=C4)C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574440	1	51	-1.0	-52.98	415.63	9.75	-43.23
O=C([O-])C12CC(C[NH2+]CC3=CN=C(C(F)(F)F)S3)(C1)OC2C1=CC=CC=C1	REAL300018574441	0	44	0.0	-81.09	384.89	8.45	-72.64
CC1CSCC1[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574442	0	46	0.0	-71.78	360.32	9.24	-62.54
CCC1=NN(C)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574443	0	51	0.0	-74.86	402.77	9.16	-65.70
O=C([O-])C12CC(C[NH2+]CC3=NN4CCCCC4=C3)(C1)OC2C1=CC=CC=C1	REAL300018574444	0	52	0.0	-69.53	404.48	9.34	-60.19
O=C([O-])C12CC(CNCC3=NN4CCCCC4=C3)(C1)OC2C1=CC=CC=C1	REAL300018574444	1	51	-1.0	-51.88	398.54	7.91	-43.97
CCC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574445	0	51	0.0	-69.09	399.98	11.38	-57.71
COC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)S1	REAL300018574446	0	45	0.0	-75.21	376.33	5.64	-69.57
O=C([O-])C12CC(C[NH2+]C3CC4=CC=C(Cl)C=C4C3)(C1)OC2C1=CC=CC=C1	REAL300018574447	0	49	0.0	-73.29	395.45	11.57	-61.72
CC1=NC=CN=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574448	0	46	0.0	-73.19	366.86	6.81	-66.38
O=C([O-])C12CC(C[NH2+]C3CCC4(CC4)CC3)(C1)OC2C1=CC=CC=C1	REAL300018574449	0	52	0.0	-68.20	389.12	10.71	-57.49
O=C([O-])C12CC(C[NH2+]CC3=CC4=C(C=N3)OCCO4)(C1)OC2C1=CC=CC=C1	REAL300018574450	0	50	0.0	-73.19	399.32	7.37	-65.82
O=C([O-])C12CC(C[NH2+]CC3=CN=C4C=CC(Cl)=CN34)(C1)OC2C1=CC=CC=C1	REAL300018574451	0	48	0.0	-77.66	402.38	10.98	-66.68
O=C([O-])C12CC(C[NH2+]C3C[C@@H]4CC[C@@H](C4)C3)(C1)OC2C1=CC=CC=C1	REAL300018574452	0	52	0.0	-61.37	363.95	11.00	-50.37
CC1=CC=CN2C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CC=CC=C3)O4)=CN=C12	REAL300018574453	0	51	0.0	-78.27	408.17	11.05	-67.22
CCN1N=CN=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574454	0	47	0.0	-77.79	373.32	9.17	-68.62
CCN1N=CN=C1CNCC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574454	1	46	-1.0	-50.81	373.83	7.75	-43.06
CN1C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=CN=C1Cl	REAL300018574455	0	45	0.0	-79.79	376.22	8.87	-70.92
O=C([O-])C12CC(C[NH2+]CC3=CC(C(F)(F)F)=NN3)(C1)OC2C1=CC=CC=C1	REAL300018574456	0	45	0.0	-83.99	379.88	7.37	-76.62
CC1=CN=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)N1C	REAL300018574457	0	48	0.0	-73.74	380.18	8.86	-64.88
CC1=CN=C(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)N1C	REAL300018574457	1	47	-1.0	-52.82	377.12	7.46	-45.36
O=C([O-])C12CC(C[NH2+]CC3=CC4=C(F)C=CC=C4N3)(C1)OC2C1=CC=CC=C1	REAL300018574458	0	49	0.0	-78.72	397.21	10.05	-68.67
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC=C(F)C=C4N3)(C1)OC2C1=CC=CC=C1	REAL300018574459	0	49	0.0	-79.80	398.18	10.02	-69.78
CCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574460	0	51	0.0	-72.92	408.91	7.61	-65.31
CC1=C(Cl)C=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574461	0	48	0.0	-73.79	389.34	11.00	-62.79
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC=NC=C4S3)(C1)OC2C1=CC=CC=C1	REAL300018574462	0	47	0.0	-77.51	390.94	9.79	-67.72
CC1=CC=CC2=NC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CC=CC=C3)O4)N21	REAL300018574463	0	51	0.0	-76.30	396.16	10.85	-65.45
CCC([NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2)C1CC1(C)C	REAL300018574464	0	54	0.0	-65.16	390.22	10.43	-54.73
C=CCCCCCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574465	0	57	0.0	-64.46	431.53	11.99	-52.47
C=CCCCCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574466	0	54	0.0	-66.87	412.75	11.20	-55.67
CC1=CC(Cl)=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574467	0	48	0.0	-72.54	394.65	11.14	-61.40
COCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1	REAL300018574468	0	52	0.0	-73.63	414.95	9.74	-63.89
COCC(CC(C)(C)C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574469	0	57	0.0	-60.37	416.43	9.52	-50.85
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC=CC(F)=C4N=C3)(C1)OC2C1=CC=CC=C1	REAL300018574470	0	50	0.0	-84.69	407.30	10.45	-74.24
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=CC2=CC=CN=C12	REAL300018574471	0	53	0.0	-77.62	418.33	11.15	-66.47
CC(C)C1CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C1	REAL300018574472	0	57	0.0	-64.29	405.57	11.33	-52.96
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)SN=N1	REAL300018574473	0	43	0.0	-81.33	359.03	7.17	-74.16
CCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1C	REAL300018574474	0	58	0.0	-71.94	450.02	11.72	-60.22
COC1=C(C)C=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1C	REAL300018574475	0	54	0.0	-69.92	422.35	8.81	-61.11
O=C([O-])C12CC(C[NH2+]C3CCCCC34CCCC4)(C1)OC2C1=CC=CC=C1	REAL300018574476	0	58	0.0	-62.05	406.60	11.68	-50.37
CCC1CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C1	REAL300018574477	0	54	0.0	-67.14	397.84	10.62	-56.52
NC1=C(F)C=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574478	0	47	0.0	-74.13	374.84	8.14	-65.99
O=C([O-])C12CC(C[NH2+]CC3=CC=C(C(F)F)C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574479	0	48	0.0	-76.86	394.02	10.94	-65.92
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC(Cl)=CN=C4O3)(C1)OC2C1=CC=CC=C1	REAL300018574480	0	47	0.0	-80.56	399.30	7.98	-72.58
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=C3CCC4)(C1)OC2C1=CC=CC=C1	REAL300018574481	0	52	0.0	-70.72	404.19	11.84	-58.88
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C([N+](=O)[O-])=N1	REAL300018574482	0	47	0.0	-81.90	388.07	9.38	-72.52
CN1C=C(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C([N+](=O)[O-])=N1	REAL300018574482	1	46	-1.0	-57.33	382.42	8.03	-49.30
O=C([O-])C12CC(C[NH2+]CC3=NC(Cl)=CS3)(C1)OC2C1=CC=CC=C1	REAL300018574483	0	41	0.0	-73.99	361.65	7.57	-66.42
O=C([O-])C12CC(CNCC3=NC(Cl)=CS3)(C1)OC2C1=CC=CC=C1	REAL300018574483	1	40	-1.0	-50.58	358.57	6.18	-44.40
COC1=NSC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574484	0	45	0.0	-78.13	377.20	5.93	-72.20
O=C([O-])C12CC(C[NH2+]CC3=NC=CC4=CC=CC=C43)(C1)OC2C1=CC=CC=C1	REAL300018574485	0	50	0.0	-71.73	397.62	10.30	-61.43
COC1=CC=CC(Cl)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574486	0	49	0.0	-62.67	402.10	9.78	-52.89
COC1=CC=CC(Cl)=C1CNCC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574486	1	48	-1.0	-49.63	399.21	8.36	-41.27
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=NN1C	REAL300018574487	0	48	0.0	-72.73	376.66	8.25	-64.48
CCCN1N=C(C)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1C	REAL300018574488	0	57	0.0	-72.62	441.71	10.37	-62.25
CCOC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C12CCCC2	REAL300018574489	0	59	0.0	-63.32	437.07	11.05	-52.27
CCC([NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2)C1CCC1	REAL300018574490	0	51	0.0	-64.90	375.23	10.08	-54.82
O=C([O-])C12CC(C[NH2+]C3CC4CCC(C4)C3)(C1)OC2C1=CC=CC=C1	REAL300018574491	0	52	0.0	-59.56	360.42	10.92	-48.64
O=C([O-])C12CC(C[NH2+]C3CCCC34CCCC4)(C1)OC2C1=CC=CC=C1	REAL300018574492	0	55	0.0	-64.16	396.69	11.52	-52.64
CCCC(C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2)C1=CC=CC=C1	REAL300018574493	0	57	0.0	-69.98	436.91	12.62	-57.36
O=C([O-])C12CC(C[NH2+]CC3=CN=C(C4CC4)O3)(C1)OC2C1=CC=CC=C1	REAL300018574494	0	48	0.0	-75.17	388.60	7.31	-67.86
O=C([O-])C12CC(CNCC3=CN=C(C4CC4)O3)(C1)OC2C1=CC=CC=C1	REAL300018574494	1	47	-1.0	-50.66	382.66	5.88	-44.78
CC(C)OC1=CC=C(F)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574495	0	55	0.0	-68.89	433.13	11.00	-57.89
CC(C)(C)C1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C1	REAL300018574496	0	54	0.0	-65.31	396.91	10.53	-54.78
O=C([O-])C12CC(C[NH2+]CC3=NC4=CC=C(F)C=C4S3)(C1)OC2C1=CC=CC=C1	REAL300018574497	0	47	0.0	-73.07	394.59	9.50	-63.57
CCOC1=CN=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574498	0	51	0.0	-76.33	406.17	8.41	-67.92
CCOC1=CC(F)=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574499	0	52	0.0	-75.99	417.66	10.30	-65.69
COC1=CC=C(C(C)C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1	REAL300018574500	0	55	0.0	-74.55	425.37	10.57	-63.98
CN1N=C(C2CC2)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574501	0	52	0.0	-78.33	411.15	9.69	-68.64
O=C([O-])C12CC(C[NH2+]C3CC[N@@H+]4CCCC4C3)(C1)OC2C1=CC=CC=C1	REAL300018574502	0	55	1.0	-128.33	399.41	10.39	-117.94
O=C([O-])C12CC(C[NH2+]C3CC[N@H+]4CCCC4C3)(C1)OC2C1=CC=CC=C1	REAL300018574502	1	55	1.0	-128.57	394.70	10.46	-118.11
O=C([O-])C12CC(C[NH2+]C3CCC4(CCCCC4)CC3)(C1)OC2C1=CC=CC=C1	REAL300018574503	0	61	0.0	-65.72	424.56	11.80	-53.92
CC([NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2)C(C)C1=CC=CC=C1	REAL300018574504	0	54	0.0	-63.90	407.61	11.52	-52.38
O=C([O-])C12CC(C[NH2+]C3CC4=C(C3)C3=CC=CC=C3N4)(C1)OC2C1=CC=CC=C1	REAL300018574505	0	53	0.0	-74.77	410.42	11.09	-63.68
O=C([O-])C12CC(C[NH2+]CC3=CC=NN3CC3CC3)(C1)OC2C1=CC=CC=C1	REAL300018574506	0	52	0.0	-73.73	407.25	10.04	-63.69
CC(CCC1=CC=CN=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574507	0	53	0.0	-73.88	411.68	10.32	-63.56
CC(C)C1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574508	0	54	0.0	-69.02	417.31	11.87	-57.15
CN1N=CN=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574509	0	44	0.0	-78.86	355.16	8.25	-70.61
CN1N=CN=C1CNCC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574509	1	43	-1.0	-52.84	350.26	6.85	-45.99
NS(=O)(=O)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)O1	REAL300018574510	0	47	0.0	-84.76	397.25	3.15	-81.61
NS(=O)(=O)C1=CC=C(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)O1	REAL300018574510	1	46	-1.0	-58.19	391.38	1.77	-56.42
O=C([O-])C12CC(C[NH2+]C3CCC4(CCOCC4)CC3)(C1)OC2C1=CC=CC=C1	REAL300018574511	0	59	0.0	-68.90	416.07	9.44	-59.46
COC1=CN=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1C	REAL300018574512	0	51	0.0	-75.36	398.43	8.17	-67.19
NC1=C(Cl)C=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574513	0	47	0.0	-72.99	383.76	8.62	-64.37
CCC1=CNC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574514	0	48	0.0	-74.25	382.66	8.07	-66.18
CCC1=CNC(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574514	1	47	-1.0	-52.72	376.97	6.63	-46.09
O=C([O-])C12CC(C[NH2+]CCC3=CC=C(F)C=C3Cl)(C1)OC2C1=CC=CC=C1	REAL300018574515	0	48	0.0	-74.54	400.42	11.20	-63.34
O=C([O-])C12CC(C[NH2+]CC3=CC4=CN=CC=C4O3)(C1)OC2C1=CC=CC=C1	REAL300018574516	0	47	0.0	-78.92	382.49	8.80	-70.12
O=C([O-])C12CC(C[NH2+]CC3=CC=C(C(F)(F)F)S3)(C1)OC2C1=CC=CC=C1	REAL300018574517	0	45	0.0	-77.09	389.68	10.34	-66.75
CC1=C2C=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CC=CC=C3)O4)NC2=CC=C1	REAL300018574518	0	52	0.0	-76.52	411.66	10.62	-65.90
CCOC1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CC1	REAL300018574519	0	55	0.0	-67.23	411.00	9.49	-57.74
O=C([O-])C12CC(C[NH2+]CC3=CSC(C(F)(F)F)=C3)(C1)OC2C1=CC=CC=C1	REAL300018574520	0	45	0.0	-76.29	387.71	10.09	-66.20
CCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C(C)=C1	REAL300018574521	0	58	0.0	-72.41	446.48	11.68	-60.73
CC1=C(C)NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574522	0	48	0.0	-72.02	377.61	7.83	-64.19
CC1=C(C)NC(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574522	1	47	-1.0	-53.07	378.07	6.48	-46.59
CC1=CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CC1	REAL300018574523	0	49	0.0	-68.20	371.67	9.93	-58.27
O=C([O-])C12CC(C[NH2+]C3CCC4(CCCC4)CC3)(C1)OC2C1=CC=CC=C1	REAL300018574524	0	58	0.0	-65.46	413.33	11.51	-53.95
O=C([O-])C12CC(C[NH2+]CC3=CC=C(C(F)F)N=C3)(C1)OC2C1=CC=CC=C1	REAL300018574525	0	47	0.0	-79.25	385.11	9.07	-70.18
O=C([O-])C12CC(C[NH2+]C3CCC4=CC=CC=C4CC3)(C1)OC2C1=CC=CC=C1	REAL300018574526	0	55	0.0	-71.76	411.07	11.94	-59.82
CCC1(C)CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CC1	REAL300018574527	0	57	0.0	-67.68	403.69	10.70	-56.98
O=C([O-])C12CC(C[NH2+]C3CCCC4=CC=CC=C4C3)(C1)OC2C1=CC=CC=C1	REAL300018574528	0	55	0.0	-67.26	408.57	11.98	-55.28
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C(C(F)F)=N1	REAL300018574529	0	48	0.0	-74.12	389.04	8.69	-65.43
CC([NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2)C1CCCCCC1	REAL300018574530	0	57	0.0	-66.54	404.40	11.21	-55.33
CCC1(CC)CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CC1	REAL300018574531	0	60	0.0	-68.12	421.45	11.24	-56.88
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=C3CCOC4)(C1)OC2C1=CC=CC=C1	REAL300018574532	0	53	0.0	-73.12	406.71	9.97	-63.15
O=C([O-])C12CC(C[NH2+]CC3CC3C3=CC=C(F)C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574533	0	52	0.0	-73.44	410.11	11.93	-61.51
CC(CC1=COC2=CC=CC=C12)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574534	0	54	0.0	-68.89	418.87	11.57	-57.32
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C1	REAL300018574535	0	45	0.0	-68.04	350.93	9.11	-58.93
CCCN1N=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574536	0	51	0.0	-75.63	399.09	9.29	-66.34
CC1=CC=C2C=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CC=CC=C3)O4)NC2=C1	REAL300018574537	0	52	0.0	-76.09	412.08	10.63	-65.46
O=C([O-])C12CC(C[NH2+]CC3=C4CCCN4N=C3)(C1)OC2C1=CC=CC=C1	REAL300018574538	0	49	0.0	-74.80	386.36	8.61	-66.19
O=C([O-])C12CC(C[NH2+]CC3=NN4CCCC4=C3)(C1)OC2C1=CC=CC=C1	REAL300018574539	0	49	0.0	-70.73	386.42	8.52	-62.21
O=C([O-])C12CC(CNCC3=NN4CCCC4=C3)(C1)OC2C1=CC=CC=C1	REAL300018574539	1	48	-1.0	-53.37	380.48	7.09	-46.28
O=C([O-])C12CC(C[NH2+]CC3=NC=C(C(F)(F)F)S3)(C1)OC2C1=CC=CC=C1	REAL300018574540	0	44	0.0	-75.84	385.24	8.32	-67.52
O=C([O-])C12CC(CNCC3=NC=C(C(F)(F)F)S3)(C1)OC2C1=CC=CC=C1	REAL300018574540	1	43	-1.0	-47.90	382.62	6.91	-40.99
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574541	0	53	0.0	-83.38	419.13	11.66	-71.72
CC(C)C1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C1	REAL300018574542	0	54	0.0	-67.54	400.28	10.66	-56.88
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC=CN=C4O3)(C1)OC2C1=CC=CC=C1	REAL300018574543	0	47	0.0	-79.76	382.54	7.49	-72.27
CC1CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CC1	REAL300018574544	0	54	0.0	-64.59	388.02	10.39	-54.20
CCC1CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CC1	REAL300018574545	0	57	0.0	-64.22	405.67	10.95	-53.27
CC1(C)CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CC1	REAL300018574546	0	57	0.0	-65.10	404.34	10.79	-54.31
CC(C)(C)C1CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CC1	REAL300018574547	0	63	0.0	-64.85	437.52	11.87	-52.98
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CC[N@@H+]1C	REAL300018574548	0	54	1.0	-123.01	384.69	9.32	-113.69
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CC[N@H+]1C	REAL300018574548	1	54	1.0	-124.24	387.29	9.48	-114.76
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CCN1C	REAL300018574548	1	53	0.0	-68.12	391.90	7.42	-60.70
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC(F)=CC=C4O3)(C1)OC2C1=CC=CC=C1	REAL300018574549	0	48	0.0	-77.91	394.18	10.60	-67.31
CC([NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2)C1CCCO1	REAL300018574550	0	49	0.0	-66.61	371.57	8.29	-58.32
COCC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574551	0	52	0.0	-71.00	412.15	9.67	-61.33
CN(C)CC1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=CS1	REAL300018574552	0	52	0.0	-69.83	422.44	6.69	-63.14
CN(C)CC1=NC(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=CS1	REAL300018574552	1	51	-1.0	-51.21	415.33	5.13	-46.08
CC1(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CC1	REAL300018574553	0	45	0.0	-66.44	347.96	9.44	-57.00
CC1=CC=C(CC[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1	REAL300018574554	0	51	0.0	-72.61	402.80	11.44	-61.17
CCCCC(C)C(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574555	0	56	0.0	-65.45	413.31	11.01	-54.44
COC1=CC(C)=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1OC	REAL300018574556	0	56	0.0	-76.74	433.97	9.75	-66.99
O=C([O-])C12CC(C[NH2+]CC3=CC=CC=C3C3CC3)(C1)OC2C1=CC=CC=C1	REAL300018574557	0	52	0.0	-69.58	402.94	12.00	-57.58
O=C([O-])C12CC(C[NH2+]CCC3=CC=C(F)C=C3F)(C1)OC2C1=CC=CC=C1	REAL300018574558	0	48	0.0	-75.38	393.38	10.88	-64.50
CC1=CC(C)=CC(CC[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574559	0	54	0.0	-69.24	423.79	12.14	-57.10
CC(CCC1=CSC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574560	0	51	0.0	-70.09	406.83	11.04	-59.05
O=C([O-])C12CC(C[NH2+]CC3=CNN=C3C3=CSC=C3)(C1)OC2C1=CC=CC=C1	REAL300018574561	0	49	0.0	-74.75	405.74	8.89	-65.86
O=C([O-])C12CC(C[NH2+]CC3=CC(C4=CC=CC=N4)=NN3)(C1)OC2C1=CC=CC=C1	REAL300018574562	0	51	0.0	-79.66	415.01	8.28	-71.38
CC(CC1=CN(C)N=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574563	0	51	0.0	-69.36	397.99	9.05	-60.31
CN1N=CC2=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CC=CC=C3)O4)=CN=C21	REAL300018574564	0	50	0.0	-82.40	401.40	9.08	-73.32
COCC(CC1CCOCC1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574565	0	59	0.0	-68.36	438.33	8.34	-60.02
CN1C=C(CCC[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=N1	REAL300018574566	0	51	0.0	-74.29	402.92	9.28	-65.01
CC1CCC2=C(C1)SC(C[NH2+]CC13CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O3)=N2	REAL300018574567	0	54	0.0	-69.42	429.20	10.36	-59.06
CC1CCC2=C(C1)SC(CNCC13CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O3)=N2	REAL300018574567	1	53	-1.0	-49.22	426.31	8.95	-40.27
CCC1=CN=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)S1	REAL300018574568	0	47	0.0	-69.54	388.07	8.73	-60.81
CCC1=CN=C(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)S1	REAL300018574568	1	46	-1.0	-48.67	385.17	7.32	-41.35
O=C([O-])C12CC(C[NH2+]CC3=CC=C(F)N=C3)(C1)OC2C1=CC=CC=C1	REAL300018574569	0	44	0.0	-80.43	358.36	8.11	-72.32
O=C([O-])C12CC(C[NH2+]C3CCC4COCCC4C3)(C1)OC2C1=CC=CC=C1	REAL300018574570	0	56	0.0	-70.57	405.08	9.52	-61.05
CC1(C)CC2(CC([NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CC=CC=C3)O4)C2)CO1	REAL300018574571	0	56	0.0	-69.01	421.30	9.54	-59.47
CC1CC2(CC([NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CC=CC=C3)O4)C2)CO1	REAL300018574572	0	53	0.0	-70.02	402.84	8.97	-61.05
O=C([O-])C12CC(C[NH2+]C3CCOC4=CC=CC=C4C3)(C1)OC2C1=CC=CC=C1	REAL300018574573	0	53	0.0	-68.96	401.73	10.19	-58.77
O=C([O-])C12CC(C[NH2+]C3CCCC4=C(C=CS4)C3)(C1)OC2C1=CC=CC=C1	REAL300018574574	0	52	0.0	-68.02	401.41	11.17	-56.85
CN1C=NC2=CC=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CC=CC=C3)O4)=C21	REAL300018574575	0	51	0.0	-78.06	397.22	11.28	-66.78
COC1=CC=C(C)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574576	0	52	0.0	-71.17	404.16	9.92	-61.25
O=C([O-])C12CC(C[NH2+]CC3=NOC(C4CCC4)=C3)(C1)OC2C1=CC=CC=C1	REAL300018574577	0	51	0.0	-69.78	401.66	10.22	-59.56
O=C([O-])C12CC(CNCC3=NOC(C4CCC4)=C3)(C1)OC2C1=CC=CC=C1	REAL300018574577	1	50	-1.0	-50.85	401.95	8.87	-41.98
CC1(C2=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CC=CC=C3)O4)=NO2)CC1	REAL300018574578	0	51	0.0	-72.07	407.47	10.16	-61.91
CC1(C2=CC(CNCC34CC(C(=O)[O-])(C3)C(C3=CC=CC=C3)O4)=NO2)CC1	REAL300018574578	1	50	-1.0	-49.57	404.28	8.79	-40.78
CCC1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574579	0	51	0.0	-69.21	393.33	11.28	-57.93
CC1=CC(F)=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574580	0	48	0.0	-73.76	384.33	10.71	-63.05
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C(C)=C1C	REAL300018574581	0	54	0.0	-69.33	409.40	11.73	-57.60
CC(C)(C)C1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574582	0	57	0.0	-64.20	413.16	12.36	-51.84
O=C([O-])C12CC(C[NH2+]CC3=CN=C4CCCCCN34)(C1)OC2C1=CC=CC=C1	REAL300018574583	0	55	0.0	-75.88	414.83	10.42	-65.46
O=C([O-])C12CC(C[NH2+]CC3=CON=C3C3CC3)(C1)OC2C1=CC=CC=C1	REAL300018574584	0	48	0.0	-77.18	384.58	9.58	-67.60
O=C([O-])C12CC(C[NH2+]CC3=CC(C4=CC=CC=C4)=NO3)(C1)OC2C1=CC=CC=C1	REAL300018574585	0	51	0.0	-80.01	411.48	11.13	-68.88
CCN1CCC2=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CC=CC=C3)O4)=CC=C21	REAL300018574586	0	57	0.0	-71.29	436.40	10.57	-60.72
CC1(C)CC2(CO1)CCC([NH2+]CC13CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O3)CC2	REAL300018574587	0	62	0.0	-72.88	443.53	10.30	-62.58
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=CC=C1C1CC1	REAL300018574588	0	55	0.0	-69.49	423.52	12.58	-56.91
CCOC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=CC=N1	REAL300018574589	0	51	0.0	-76.16	406.12	7.64	-68.52
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1C1CC1	REAL300018574590	0	55	0.0	-69.41	423.53	12.58	-56.83
CC(C)CC1CCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574591	0	57	0.0	-65.28	414.18	11.80	-53.48
O=C([O-])C12CC(C[NH2+]C3CC(C4CCC4)C3)(C1)OC2C1=CC=CC=C1	REAL300018574592	0	52	0.0	-69.26	397.25	11.11	-58.15
O=C([O-])C12CC(C[NH2+]CC3=CN=C(C4CCOCC4)O3)(C1)OC2C1=CC=CC=C1	REAL300018574593	0	55	0.0	-75.28	428.79	6.43	-68.85
O=C([O-])C12CC(CNCC3=CN=C(C4CCOCC4)O3)(C1)OC2C1=CC=CC=C1	REAL300018574593	1	54	-1.0	-51.55	429.26	5.05	-46.50
O=C([O-])C12CC(C[NH2+]CC3=NOC(C4CC4)=C3)(C1)OC2C1=CC=CC=C1	REAL300018574594	0	48	0.0	-72.16	388.46	9.74	-62.42
O=C([O-])C12CC(CNCC3=NOC(C4CC4)=C3)(C1)OC2C1=CC=CC=C1	REAL300018574594	1	47	-1.0	-49.74	385.31	8.36	-41.38
CC1OC2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CC=CC=C3)O4)C=C2C1C	REAL300018574595	0	56	0.0	-73.99	430.48	11.06	-62.93
CC(C)C1=CC=C(O)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574596	0	55	0.0	-71.15	427.77	9.31	-61.84
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)NN=C1C(F)(F)F	REAL300018574597	0	48	0.0	-83.27	396.53	7.98	-75.29
O=C([O-])C12CC(C[NH2+]C3CCC4(CCC4)CC3)(C1)OC2C1=CC=CC=C1	REAL300018574598	0	55	0.0	-68.14	402.61	11.00	-57.14
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1O	REAL300018574599	0	49	0.0	-72.11	388.27	7.90	-64.21
O=C([O-])C12CC(C[NH2+]CC3=NC(C4CC4)=CS3)(C1)OC2C1=CC=CC=C1	REAL300018574600	0	48	0.0	-70.49	395.52	9.22	-61.27
O=C([O-])C12CC(CNCC3=NC(C4CC4)=CS3)(C1)OC2C1=CC=CC=C1	REAL300018574600	1	47	-1.0	-49.25	389.60	7.86	-41.39
O=C([O-])C12CC(C[NH2+]CC3=CN(CC4CC4)N=N3)(C1)OC2C1=CC=CC=C1	REAL300018574601	0	51	0.0	-74.98	406.05	8.87	-66.11
O=C([O-])C12CC(CNCC3=CN(CC4CC4)N=N3)(C1)OC2C1=CC=CC=C1	REAL300018574601	1	50	-1.0	-55.56	406.51	7.50	-48.06
O=C([O-])C12CC(C[NH2+]CC3=CC=C4CCOC4=C3)(C1)OC2C1=CC=CC=C1	REAL300018574602	0	50	0.0	-72.58	393.03	9.84	-62.74
O=C([O-])C12CC(C[NH2+]CC3=NC4=C(CCCC4)N3)(C1)OC2C1=CC=CC=C1	REAL300018574603	0	52	0.0	-73.89	402.84	9.08	-64.81
O=C([O-])C12CC(CNCC3=NC4=C(CCCC4)N3)(C1)OC2C1=CC=CC=C1	REAL300018574603	1	51	-1.0	-51.45	399.69	7.72	-43.73
O=C([O-])C12CC(C[NH2+]CC3=CC=C4COCCC4=C3)(C1)OC2C1=CC=CC=C1	REAL300018574604	0	53	0.0	-72.02	410.81	10.04	-61.98
CC1=CC=CC(F)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574605	0	48	0.0	-67.60	382.20	10.54	-57.06
O=C([O-])C12CC(C[NH2+]CC3=CC=CC=C3C3CCC3)(C1)OC2C1=CC=CC=C1	REAL300018574606	0	55	0.0	-68.57	416.44	12.45	-56.12
CSC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574607	0	49	0.0	-70.91	397.31	10.97	-59.94
CC(C)(C)N1N=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574608	0	54	0.0	-72.57	405.92	9.65	-62.92
O=C([O-])C12CC(C[NH2+]C3CCC4=CC(Cl)=CC=C4C3)(C1)OC2C1=CC=CC=C1	REAL300018574609	0	52	0.0	-75.20	413.92	12.04	-63.16
CC1(C)C2CC([NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CC=CC=C3)O4)CC21	REAL300018574610	0	52	0.0	-69.95	390.82	10.77	-59.18
CC(C)C1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)N(C)N=C1	REAL300018574611	0	54	0.0	-76.89	420.98	9.52	-67.37
CCC([NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2)C(C)CC1=CC=CC=C1	REAL300018574612	0	60	0.0	-65.74	442.45	13.09	-52.65
CCN1C=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574613	0	48	0.0	-69.92	384.29	8.59	-61.33
CCN1C=CC(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574613	1	47	-1.0	-51.46	381.14	7.20	-44.26
O=C([O-])C12CC(C[NH2+]CC3=CC=C(CC4CC4)S3)(C1)OC2C1=CC=CC=C1	REAL300018574614	0	52	0.0	-69.47	424.02	12.28	-57.19
O=C([O-])C12CC(C[NH2+]CC3=CC=C(OC4CC4)C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574615	0	53	0.0	-74.88	420.43	10.98	-63.90
C[NH+](C)CCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1	REAL300018574616	0	60	1.0	-110.28	460.70	12.76	-97.52
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)OC2=CC=C(F)C=C12	REAL300018574617	0	51	0.0	-76.90	414.58	11.23	-65.67
CCCN1C=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574618	0	51	0.0	-69.81	405.79	9.35	-60.46
CCCN1C=CC(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574618	1	50	-1.0	-51.18	402.64	7.96	-43.22
CC(C)N1C=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574619	0	51	0.0	-69.42	402.97	9.10	-60.32
CC(C)N1C=CC(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574619	1	50	-1.0	-51.20	399.80	7.71	-43.49
CC(C)(C)C1=CN=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574620	0	56	0.0	-75.20	431.29	10.50	-64.70
CCC(CC)C(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574621	0	53	0.0	-64.95	384.22	9.93	-55.02
O=C([O-])C12CC(C[NH2+]CC3=NN(CC(F)(F)F)C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574622	0	48	0.0	-74.50	402.17	9.08	-65.42
O=C([O-])C12CC(CNCC3=NN(CC(F)(F)F)C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574622	1	47	-1.0	-53.65	399.02	7.70	-45.95
CN1C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=NC2=C1CCCC2	REAL300018574623	0	55	0.0	-71.80	420.10	10.66	-61.14
CN1C(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=NC2=C1CCCC2	REAL300018574623	1	54	-1.0	-51.95	420.32	9.31	-42.64
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C(C(F)(F)F)=N1	REAL300018574624	0	48	0.0	-75.29	395.60	8.80	-66.49
CC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574625	0	47	0.0	-70.05	376.45	8.80	-61.25
O=C([O-])C12CC(C[NH2+]CC3=CC4=CC=CC=C4C=N3)(C1)OC2C1=CC=CC=C1	REAL300018574626	0	50	0.0	-70.47	401.04	10.43	-60.04
COC1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=CC=C1C	REAL300018574627	0	51	0.0	-72.74	407.18	7.40	-65.34
O=C([O-])C12CC(C[NH2+]CC3=CC=CC(C(F)F)=C3F)(C1)OC2C1=CC=CC=C1	REAL300018574628	0	48	0.0	-74.04	394.66	10.90	-63.14
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=C3COCC4)(C1)OC2C1=CC=CC=C1	REAL300018574629	0	53	0.0	-73.00	406.67	9.99	-63.01
O=C([O-])C12CC(C[NH2+]CC3=CC4=C(CCCC4)O3)(C1)OC2C1=CC=CC=C1	REAL300018574630	0	52	0.0	-71.16	404.17	10.84	-60.32
CCC(C)N1N=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574631	0	54	0.0	-76.65	421.20	9.79	-66.86
O=C([O-])C12CC(C[NH2+]CC3=CN(C4CCCCC4)N=C3)(C1)OC2C1=CC=CC=C1	REAL300018574632	0	58	0.0	-73.94	444.54	11.06	-62.88
O=C([O-])C12CC(C[NH2+]C3CC4CCCCC4C3)(C1)OC2C1=CC=CC=C1	REAL300018574633	0	55	0.0	-68.61	404.18	11.23	-57.38
COC1=CC(C)=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=N1	REAL300018574634	0	51	0.0	-76.21	401.10	7.35	-68.86
O=C([O-])C12CC(C[NH2+]CC3=NC4=CC=CC=C4S3)(C1)OC2C1=CC=CC=C1	REAL300018574635	0	47	0.0	-72.03	391.55	9.46	-62.57
COC1=CC=CC(C2CC([NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CC=CC=C3)O4)C2)=C1	REAL300018574636	0	56	0.0	-75.22	435.55	11.26	-63.96
CC1=NOC(C2CC([NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CC=CC=C3)O4)C2)=N1	REAL300018574637	0	50	0.0	-77.74	398.64	7.60	-70.14
O=C([O-])C12CC(C[NH2+]C3CC(C4CCOCC4)C3)(C1)OC2C1=CC=CC=C1	REAL300018574638	0	56	0.0	-72.16	423.55	9.94	-62.22
CCCN1C=NC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574639	0	51	0.0	-73.24	397.09	10.91	-62.33
O=C([O-])C12CC(C[NH2+]CC=CC3=CC=C4OCOC4=C3)(C1)OC2C1=CC=CC=C1	REAL300018574640	0	52	0.0	-77.40	414.20	9.91	-67.49
O=C([O-])C12CC(C[NH2+]CC3=CC=C(CC4CCC4)C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574641	0	58	0.0	-70.69	450.96	13.53	-57.16
COC1=CC=C(CC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C(C)=C1	REAL300018574642	0	58	0.0	-70.26	440.63	11.06	-59.20
CCC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=NN1CC	REAL300018574643	0	54	0.0	-70.99	418.18	9.95	-61.04
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C(C(F)(F)F)=CO1	REAL300018574644	0	48	0.0	-70.33	399.20	9.80	-60.53
CC(F)(F)C1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574645	0	51	0.0	-73.65	410.30	11.47	-62.18
CN1C=C(C2=NNC=C2C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=N1	REAL300018574646	0	52	0.0	-74.85	420.16	7.70	-67.15
CC1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)CC2=CC=CC=C21	REAL300018574648	0	58	0.0	-70.61	427.55	12.45	-58.16
C=CCC1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574649	0	52	0.0	-70.14	406.97	11.86	-58.28
COCC1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574650	0	52	0.0	-72.61	406.30	9.85	-62.76
O=C([O-])C12CC(C[NH2+]CC3=CC=C4CCOCC4=C3)(C1)OC2C1=CC=CC=C1	REAL300018574651	0	53	0.0	-72.14	410.81	10.04	-62.10
O=C([O-])C12CC(C[NH2+]CC3=CC(C4=CC=NC=C4)=NN3)(C1)OC2C1=CC=CC=C1	REAL300018574652	0	51	0.0	-83.92	414.50	8.18	-75.74
O=C([O-])C12CC(C[NH2+]CC=CC3=CC=NC=C3)(C1)OC2C1=CC=CC=C1	REAL300018574653	0	48	0.0	-75.70	383.16	9.48	-66.22
CCN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C(C2CC2)=N1	REAL300018574654	0	55	0.0	-74.66	436.24	10.85	-63.81
CCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)N=C1	REAL300018574655	0	50	0.0	-69.87	397.78	9.60	-60.27
CC(C)(C)C1=NOC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574656	0	53	0.0	-75.37	402.34	9.80	-65.57
O=C([O-])C12CC(C[NH2+]CC3=CC4=CN=CC=C4C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574657	0	50	0.0	-77.79	398.09	10.43	-67.36
CC1=CC2=CC=CC(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CC=CC=C3)O4)=C2O1	REAL300018574658	0	51	0.0	-70.34	408.05	11.18	-59.16
O=C([O-])C12CC(C[NH2+]CC3=CON=C3C3CCC3)(C1)OC2C1=CC=CC=C1	REAL300018574659	0	51	0.0	-78.60	404.58	10.09	-68.51
CC(C)OC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1F	REAL300018574660	0	55	0.0	-77.61	432.61	10.88	-66.73
CC1=NN(C2CCCC2)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1	REAL300018574661	0	58	0.0	-77.55	448.15	11.05	-66.50
O=C([O-])C12CC(C[NH2+]CC3=CC=NN3CC(F)F)(C1)OC2C1=CC=CC=C1	REAL300018574662	0	48	0.0	-82.69	390.79	8.81	-73.88
O=C([O-])C12CC(C[NH2+]CC3=CC4=C[NH+]=CC=C4N3)(C1)OC2C1=CC=CC=C1	REAL300018574663	0	49	1.0	-120.33	388.87	8.69	-111.64
O=C([O-])C12CC(C[NH2+]CC3=NN(C4CCC4)C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574664	0	52	0.0	-69.49	408.10	9.69	-59.80
O=C([O-])C12CC(CNCC3=NN(C4CCC4)C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574664	1	51	-1.0	-51.09	404.96	8.31	-42.78
O=C([O-])C12CC(C[NH2+]CC3=NN(CC(F)F)C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574665	0	48	0.0	-73.66	396.14	8.91	-64.75
O=C([O-])C12CC(CNCC3=NN(CC(F)F)C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574665	1	47	-1.0	-53.69	392.99	7.52	-46.17
O=C([O-])C12CC(C[NH2+]CC3=NN(C4CC4(F)F)C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574666	0	49	0.0	-74.44	405.80	9.45	-64.99
O=C([O-])C12CC(CNCC3=NN(C4CC4(F)F)C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574666	1	48	-1.0	-57.16	402.89	8.05	-49.11
CC1=CN(C)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574667	0	48	0.0	-73.23	382.32	9.00	-64.23
CC1=CN(C)C(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=N1	REAL300018574667	1	47	-1.0	-51.47	378.31	7.59	-43.88
O=C([O-])C12CC(C[NH2+]C3CC4CCCC(C4)C3)(C1)OC2C1=CC=CC=C1	REAL300018574668	0	55	0.0	-67.06	392.13	10.80	-56.26
O=C([O-])C12CC(C[NH2+]CC3=NN(C4CCCC4)C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574669	0	55	0.0	-69.23	425.67	10.37	-58.86
O=C([O-])C12CC(CNCC3=NN(C4CCCC4)C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574669	1	54	-1.0	-51.97	419.89	8.92	-43.05
O=C([O-])C12CC(C[NH2+]CC3=C4OC=CC4=C(F)C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574670	0	48	0.0	-76.31	392.58	10.42	-65.89
O=C([O-])C12CC(C[NH2+]CC3=C4OC=CC4=CC(Cl)=C3)(C1)OC2C1=CC=CC=C1	REAL300018574671	0	48	0.0	-72.29	402.89	10.87	-61.42
O=C([O-])C12CC(C[NH2+]CC=CC3=CC=CC=C3)(C1)OC2C1=CC=CC=C1	REAL300018574672	0	49	0.0	-70.56	390.51	11.35	-59.21
CN1N=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1C1=CC=CO1	REAL300018574673	0	52	0.0	-73.87	421.51	9.33	-64.54
CN1N=C(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1C1=CC=CO1	REAL300018574673	1	51	-1.0	-52.43	418.37	7.95	-44.48
CC1=NN(C2CCC2)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574674	0	55	0.0	-74.04	426.64	10.40	-63.64
COC1=CC=CC=C1C=CC[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574675	0	53	0.0	-72.51	419.30	10.66	-61.85
CN1N=C(C2=CC=CO2)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574676	0	52	0.0	-81.95	423.21	9.26	-72.69
CC(C)(C)N1CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C1	REAL300018574677	0	59	0.0	-64.19	420.32	8.49	-55.70
COC1=CC(C)=CC(OC)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574678	0	56	0.0	-60.20	437.18	9.42	-50.78
O=C([O-])C12CC(C[NH2+]CC3=CC=C(CF)C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574679	0	48	0.0	-74.12	387.87	10.83	-63.29
O=C([O-])C12CC(C[NH2+]CC3=CC=C4SC=CC4=C3)(C1)OC2C1=CC=CC=C1	REAL300018574680	0	48	0.0	-74.60	394.02	11.33	-63.27
CC(CC1=CN(C)N=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574681	0	51	0.0	-69.36	397.99	9.05	-60.31
O=C([O-])C12CC(C[NH2+]C3CC4CC=CCC4C3)(C1)OC2C1=CC=CC=C1	REAL300018574682	0	53	0.0	-67.31	392.49	11.09	-56.22
C=CCN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=N1	REAL300018574683	0	49	0.0	-75.11	397.04	9.22	-65.89
O=C([O-])C12CC(C[NH2+]CC3=CC4=NNC=C4C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574684	0	48	0.0	-75.17	383.42	8.72	-66.45
CCC(C)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=C1	REAL300018574685	0	57	0.0	-70.77	438.56	12.60	-58.17
O=C([O-])C12CC(C[NH2+]C3CCC4(C3)CCOCC4)(C1)OC2C1=CC=CC=C1	REAL300018574686	0	56	0.0	-69.27	407.59	9.26	-60.01
O=C([O-])C12CC(C[NH2+]CC3=CC=CC4=C3CCCC4)(C1)OC2C1=CC=CC=C1	REAL300018574687	0	55	0.0	-70.86	415.26	12.37	-58.49
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574688	0	52	0.0	-75.12	416.91	11.84	-63.28
O=C([O-])C12CC(C[NH2+]CC3=CC=C(N4C=CN=N4)C=C3)(C1)OC2C1=CC=CC=C1	REAL300018574689	0	51	0.0	-86.15	412.25	9.92	-76.23
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C=CC2=CC=CC=C21	REAL300018574690	0	54	0.0	-72.48	415.79	12.77	-59.71
COC1=C2C=CNC2=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574691	0	53	0.0	-70.42	419.75	9.44	-60.98
CCCN1N=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)=C1C	REAL300018574692	0	54	0.0	-73.61	422.73	9.89	-63.72
O=C([O-])C12CC(C[NH2+]C3CCC3CC3=CC=CC=C3)(C1)OC2C1=CC=CC=C1	REAL300018574693	0	55	0.0	-69.67	427.44	12.69	-56.98
CCCN1N=C(C)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CC=CC=C1)O2	REAL300018574694	0	54	0.0	-77.33	425.81	9.82	-67.51
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)C(C2CCC2)=N1	REAL300018574695	0	55	0.0	-74.91	430.02	10.46	-64.45
CC(C)(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)O1	REAL300018574696	0	53	0.0	-72.88	415.71	7.47	-65.41
CC(C)(C)C1=NC=C(CNCC23CC(C(=O)[O-])(C2)C(C2=CC=CC=C2)O3)O1	REAL300018574696	1	52	-1.0	-50.90	416.18	6.08	-44.82
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CN(C3=CC=C(F)C(Cl)=C3)N=N2)CC1	REAL300018574697	0	45	0.0	-84.27	376.75	9.52	-74.75
CSC1=CC=CC=C1CC(C)[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574698	0	49	0.0	-69.40	373.37	11.30	-58.10
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC(Cl)=CC3=C2OCC3)CC1	REAL300018574699	0	44	0.0	-74.97	355.06	9.50	-65.47
COC1=CC=C(OC2=CC=C(C[NH2+]C[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2)C=C1	REAL300018574700	0	54	0.0	-84.77	420.76	11.29	-73.48
CN1C=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C(C2CCCCC2)=N1	REAL300018574701	0	55	0.0	-80.71	408.11	10.66	-70.05
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CN(CC3=CC=CN=C3)N=N2)CC1	REAL300018574702	0	47	0.0	-85.55	374.25	7.69	-77.86
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CN(C3=CC=C(Cl)C(Cl)=C3)N=N2)CC1	REAL300018574703	0	45	0.0	-83.78	386.07	9.93	-73.85
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=C(OCC(F)(F)F)C(F)=C2)CC1	REAL300018574704	0	46	0.0	-89.33	379.73	9.91	-79.42
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC=CC2=CC=C(F)C=C2F)CC1	REAL300018574705	0	43	0.0	-81.68	344.21	10.52	-71.16
CCCCCC(CCCCC)[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574706	0	59	0.0	-71.73	420.19	12.69	-59.04
COC1=CC=C2CCC([NH2+]C[C@H]3CC[C@H](C(=O)[O-])CC3)CC2=C1	REAL300018574707	0	50	0.0	-79.53	369.40	9.95	-69.58
CC1=NNC(C)=C1S(=O)(=O)N1CCC([NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300018574708	0	57	0.0	-86.95	425.73	5.85	-81.10
O=C([O-])[C@H]1CC[C@H](C[NH2+]C(CCC2=CC=CC=C2)CC2=CC=CC=C2)CC1	REAL300018574709	0	58	0.0	-80.78	437.01	14.84	-65.94
CCC(CC1=CC=C(C)C=C1)[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574710	0	51	0.0	-70.76	375.48	11.75	-59.01
CCCC(CCC1=CC=CC=C1)[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574711	0	54	0.0	-76.01	395.42	12.62	-63.39
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=C(Br)C=CS2)CC1	REAL300018574712	0	36	0.0	-72.63	312.24	8.78	-63.85
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC(Br)=CC3=C2OCC3)CC1	REAL300018574713	0	44	0.0	-74.94	359.63	9.60	-65.34
CC(CCC1=CC=C2OCOC2=C1)[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574714	0	51	0.0	-81.50	384.29	9.89	-71.61
CC(CCC1=CC=C(O)C=C1)[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574715	0	49	0.0	-78.33	369.23	8.38	-69.95
COC1=CC=C(CC(C)[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1OC	REAL300018574716	0	53	0.0	-78.37	396.11	9.68	-68.69
CC(CCC1=CC=C(OC(F)F)C=C1)[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574717	0	52	0.0	-79.32	397.47	10.82	-68.50
COC1=CC=C(CCC(C)[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300018574718	0	52	0.0	-77.84	387.71	10.54	-67.30
CC(CC1=CC=C(Cl)C=C1)[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574719	0	45	0.0	-75.10	352.79	10.95	-64.15
CC(CCC1=CC=C(F)C=C1)[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574720	0	48	0.0	-79.24	364.62	11.30	-67.94
CC=CCOC1=CC=C(CCC(C)[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300018574721	0	59	0.0	-77.79	444.18	12.90	-64.89
CC(CCC1=CC=CC=C1F)[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574722	0	48	0.0	-73.58	363.67	11.29	-62.29
O=C([O-])[C@H]1CC[C@H](C[NH2+]C2CCCC2CC2=CC=CC=C2)CC1	REAL300018574723	0	52	0.0	-75.92	383.45	12.27	-63.65
CC1=CC=C(C2CCCC2[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300018574724	0	52	0.0	-69.39	374.55	12.49	-56.90
CC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574725	0	48	0.0	-78.17	374.79	11.44	-66.73
CC(C)C1=CC=C(CC[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300018574726	0	51	0.0	-77.34	384.31	11.84	-65.50
O=C([O-])[C@H]1CC[C@H](C[NH2+]C2CCC(C(F)(F)F)CC2)CC1	REAL300018574727	0	45	0.0	-78.07	332.40	9.66	-68.41
CC1CC([NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)CN(CC2=CC=CC=C2)C1	REAL300018574728	0	57	0.0	-73.47	407.27	10.25	-63.22
CC1=CN2C=C(C[NH2+]C[C@H]3CC[C@H](C(=O)[O-])CC3)N=C2C=C1	REAL300018574729	0	45	0.0	-76.71	349.61	10.28	-66.43
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CN=C(C3=CC=C(Cl)C=C3)S2)CC1	REAL300018574730	0	45	0.0	-80.74	383.01	10.66	-70.08
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=C(F)C=CC=C2OC(F)(F)F)CC1	REAL300018574731	0	43	0.0	-70.93	351.23	9.00	-61.93
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=C3C(=C2)CCN3CC2=CC=CC=C2)CC1	REAL300018574732	0	58	0.0	-80.10	439.67	12.65	-67.45
CN(C)CC1=CN=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)S1	REAL300018574733	0	46	0.0	-76.20	364.43	5.85	-70.35
C[NH+](C)CC1=CN=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)S1	REAL300018574733	1	47	1.0	-119.50	365.52	8.30	-111.20
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CN(C3=CC=C(C(F)(F)F)C=C3)N=C2)CC1	REAL300018574734	0	49	0.0	-85.53	398.79	11.32	-74.21
CC1=CC=CC=C1N1C=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)N=N1	REAL300018574735	0	48	0.0	-81.28	375.31	9.85	-71.43
CCOC1CC([NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C1SC	REAL300018574736	0	47	0.0	-71.46	365.18	8.70	-62.76
COCCOCC1=CC=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300018574737	0	53	0.0	-79.88	411.80	9.08	-70.80
CN(C)C1=CC(Cl)=CC(Cl)=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574738	0	47	0.0	-69.94	385.53	10.01	-59.93
O=C([O-])[C@H]1CC[C@H](C[NH2+]C2CCN(C3=CC=[NH+]C=C3)CC2)CC1	REAL300018574739	0	51	1.0	-116.65	368.41	8.14	-108.51
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=C(C3CCCC3)C=C2)CC1	REAL300018574740	0	52	0.0	-75.59	385.43	12.33	-63.26
CC1(C2=CC=CC=C2)CC([NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300018574741	0	49	0.0	-74.06	355.63	11.42	-62.64
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CN(CC(F)F)N=C2)CC1	REAL300018574742	0	42	0.0	-82.36	339.91	8.10	-74.26
CN1N=CC=C1C1=CC=CC=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574743	0	49	0.0	-74.95	373.61	9.94	-65.01
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=C(C3CCC3)C=C2)CC1	REAL300018574744	0	49	0.0	-76.44	368.34	11.73	-64.71
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=C(Cl)C=CC=C2N2CCOCC2)CC1	REAL300018574745	0	52	0.0	-70.78	402.97	9.08	-61.70
CC1CN(C2=CC=CC=C2C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)CCO1	REAL300018574746	0	55	0.0	-74.52	408.31	9.43	-65.09
CC(C)C1=CC=C(C2(O)CCC([NH2+]C[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)C=C1	REAL300018574747	0	62	0.0	-76.30	443.75	10.91	-65.39
CS(=O)(=O)CC1CCC([NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300018574748	0	51	0.0	-82.79	379.04	6.78	-76.01
CC1=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)N2C(C3CC3)=CSC2=N1	REAL300018574749	0	49	0.0	-82.86	385.29	11.18	-71.68
CC1=CC=CC=C1C1=CC=CC=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574750	0	52	0.0	-71.50	392.09	12.98	-58.52
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=NN2C2CCCC2)CC1	REAL300018574751	0	49	0.0	-83.09	367.41	9.62	-73.47
CC1=NN(C2=CC=CC(F)=C2)C=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574752	0	49	0.0	-86.79	386.14	10.98	-75.81
CC1=CC(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)=CC=C1C(F)(F)F	REAL300018574753	0	45	0.0	-83.71	355.67	10.63	-73.08
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CN=NN2C2=CC=CC=C2)CC1	REAL300018574754	0	45	0.0	-86.18	352.88	8.78	-77.40
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=C(OC3=CC=C(F)C=C3)N=C2)CC1	REAL300018574755	0	49	0.0	-85.72	395.67	9.54	-76.18
COC1=CC=C(C2=CC(C[NH2+]C[C@H]3CC[C@H](C(=O)[O-])CC3)=CC3=C2OCO3)C=N1	REAL300018574756	0	55	0.0	-91.01	436.48	8.17	-82.84
CCCCOC1=CC=CC=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574757	0	52	0.0	-71.79	395.52	11.02	-60.77
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=C3OCCOC3=C2)CC1	REAL300018574758	0	45	0.0	-81.23	345.76	8.28	-72.95
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=CC(Br)=C2)CC1	REAL300018574759	0	39	0.0	-80.09	323.87	9.76	-70.33
COC1=CC=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1OC	REAL300018574760	0	47	0.0	-83.00	360.00	8.32	-74.68
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=CC=C2C(F)(F)F)CC1	REAL300018574761	0	42	0.0	-76.06	329.80	10.19	-65.87
CCOC1=CC=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1OC	REAL300018574762	0	50	0.0	-82.78	381.86	9.24	-73.54
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=C(C3=CC=C(F)C=C3)O2)CC1	REAL300018574763	0	46	0.0	-81.15	369.23	11.10	-70.05
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC(Br)=CS2)CC1	REAL300018574764	0	36	0.0	-77.51	312.95	8.85	-68.66
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CSC(C3=CC=C(F)C=C3)=N2)CC1	REAL300018574765	0	45	0.0	-77.87	372.51	9.98	-67.89
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=C(N3C=CC=N3)C=C2)CC1	REAL300018574766	0	46	0.0	-85.06	359.61	10.33	-74.73
COC1=NC2=CC=CC=C2C=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574767	0	48	0.0	-80.21	373.45	8.15	-72.06
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC(C(F)(F)F)=CC=C2Cl)CC1	REAL300018574768	0	42	0.0	-76.79	353.48	10.64	-66.15
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=C(F)C(C(F)(F)F)=C2)CC1	REAL300018574769	0	42	0.0	-89.12	346.89	10.20	-78.92
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC(Cl)=CC=C2Cl)CC1	REAL300018574770	0	39	0.0	-74.84	332.00	10.10	-64.74
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=C(F)C=C2C(F)(F)F)CC1	REAL300018574771	0	42	0.0	-81.86	337.53	10.28	-71.58
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC(F)=CC(C(F)(F)F)=C2)CC1	REAL300018574772	0	42	0.0	-86.27	348.04	10.22	-76.05
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC(F)=CC=C2Br)CC1	REAL300018574773	0	39	0.0	-74.95	325.27	9.76	-65.19
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)CC1	REAL300018574774	0	45	0.0	-87.20	379.05	11.12	-76.08
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=CC(C3=CC=CC=N3)=C2)CC1	REAL300018574775	0	48	0.0	-77.87	372.98	11.00	-66.87
CC1=NN(C(C)(C)C)C(C)=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574776	0	54	0.0	-79.55	396.14	9.67	-69.88
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC(Br)=CC(C(F)(F)F)=C2)CC1	REAL300018574777	0	42	0.0	-84.51	361.61	10.73	-73.78
CC1=CC=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C(Br)=C1	REAL300018574778	0	42	0.0	-71.65	338.95	10.34	-61.31
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=NC=CC=C2C(F)(F)F)CC1	REAL300018574779	0	41	0.0	-70.27	326.43	8.22	-62.05
COC1=CC=C2OC(C[NH2+]C[C@H]3CC[C@H](C(=O)[O-])CC3)=CC2=C1	REAL300018574780	0	46	0.0	-82.76	359.93	8.95	-73.81
CC1=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C2=CC=CC=C2O1	REAL300018574781	0	45	0.0	-80.00	349.52	10.26	-69.74
CC1=CC=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1Br	REAL300018574782	0	42	0.0	-79.71	342.07	10.33	-69.38
CC1=CN2C(C[NH2+]C[C@H]3CC[C@H](C(=O)[O-])CC3)=CN=C2C=C1	REAL300018574783	0	45	0.0	-82.99	349.32	10.20	-72.79
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CN=C3C=CSC3=C2)CC1	REAL300018574784	0	41	0.0	-84.15	333.12	8.59	-75.56
CN1C2=CC(Cl)=CC=C2N=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574785	0	45	0.0	-85.18	365.71	10.00	-75.18
CC1=CC(Cl)=CC(C)=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574786	0	45	0.0	-79.21	351.15	10.68	-68.53
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=C(OC(F)F)C(F)=C2)CC1	REAL300018574787	0	43	0.0	-86.25	348.06	8.79	-77.46
CC1=NN2C(C[NH2+]C[C@H]3CC[C@H](C(=O)[O-])CC3)=C(C)N=C2S1	REAL300018574788	0	44	0.0	-80.00	355.60	8.30	-71.70
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=CC(OCC3=CC=C(F)C=C3)=C2)CC1	REAL300018574789	0	53	0.0	-79.28	418.93	12.46	-66.82
CN1C2=CC=C(Cl)C=C2N=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574790	0	45	0.0	-84.97	364.47	9.97	-75.00
CC(C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CC=CC(Br)=C1	REAL300018574791	0	45	0.0	-78.78	358.56	11.02	-67.76
COC1=CC(Cl)=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1Cl	REAL300018574792	0	43	0.0	-76.42	358.63	9.45	-66.97
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=C(C3=CC=NC=C3)C=C2F)CC1	REAL300018574793	0	48	0.0	-80.40	376.20	10.80	-69.60
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2CCOC3=CC=CC=C32)CC1	REAL300018574794	0	47	0.0	-82.29	348.21	9.54	-72.75
CC(C)(C)C1=NN(CC2=CC=CC=C2)C=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574795	0	61	0.0	-80.67	455.48	13.09	-67.58
CC1(C)CCC2=C(C1)SC(C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1)=N2	REAL300018574796	0	51	0.0	-75.40	386.80	9.81	-65.59
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CN=C(C3CCCO3)S2)CC1	REAL300018574797	0	46	0.0	-80.55	364.99	7.36	-73.19
COC1=C(Br)C=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)S1	REAL300018574798	0	40	0.0	-80.46	344.48	8.32	-72.14
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CN=CC(Br)=C2)CC1	REAL300018574799	0	38	0.0	-82.80	317.42	7.93	-74.87
CCN1N=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C2=CC=CC=C21	REAL300018574800	0	48	0.0	-78.80	374.33	9.93	-68.87
O=C([O-])[C@H]1CC[C@H](C[NH2+]CCCCC2=CC=CC(C(F)(F)F)=C2)CC1	REAL300018574801	0	51	0.0	-78.54	404.49	12.44	-66.10
CCSC1=CC=CC(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)=C1	REAL300018574802	0	46	0.0	-77.20	362.94	10.96	-66.24
O=C([O-])[C@H]1CC[C@H](C[NH2+]CCSCC2=CC=CC=C2)CC1	REAL300018574803	0	46	0.0	-77.85	368.78	11.25	-66.60
COC1=CC=C(C2=CC=NC=C2)C=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574804	0	52	0.0	-78.36	398.66	10.14	-68.22
CCS(=O)(=O)C1=C(Cl)C=CC=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574805	0	48	0.0	-84.90	386.30	8.62	-76.28
O=C([O-])[C@H]1CC[C@H](C[NH2+]CCCC2=CC=C3OCCC3=C2)CC1	REAL300018574806	0	50	0.0	-80.88	380.17	10.50	-70.38
COC1=C(Br)C=CC=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574807	0	43	0.0	-78.06	352.56	9.19	-68.87
O=C([O-])[C@H]1CC[C@H](C[NH2+]C2CCC(CC3=CC=CC=C3)C2)CC1	REAL300018574808	0	52	0.0	-75.82	382.68	12.19	-63.63
CC1(C2=CC=CC=C2)CCC([NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300018574809	0	52	0.0	-76.11	377.32	11.80	-64.31
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CN(CC3=CC=C(F)C=C3)N=C2)CC1	REAL300018574810	0	49	0.0	-83.13	391.91	10.86	-72.27
O=C([O-])[C@H]1CC[C@H](C[NH2+]CCCC2=C(F)C=CC=C2Cl)CC1	REAL300018574811	0	45	0.0	-74.67	363.62	11.11	-63.56
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CC(C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CC=CC(Cl)=C1	REAL300018574813	0	45	0.0	-78.80	354.00	10.91	-67.89
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COC1=CC=C2N=C(C[NH2+]C[C@H]3CC[C@H](C(=O)[O-])CC3)SC2=C1	REAL300018574816	0	45	0.0	-79.50	362.90	7.93	-71.57
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CC(CC1=CC=C(Br)C=C1)[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574818	0	45	0.0	-75.16	357.35	11.06	-64.10
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CC1(C2=CC=CC=C2)CCC([NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300018574834	0	55	0.0	-74.88	379.89	12.26	-62.62
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CC1CCCC([NH+]2CCC([NH2+]C[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)C1	REAL300018574846	0	61	1.0	-136.60	413.58	11.77	-124.83
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CC(C)(C)C1=CC=C(CC[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300018574861	0	54	0.0	-77.12	400.28	12.25	-64.87
CCOC1=C(Cl)C=CC=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574862	0	46	0.0	-76.89	368.66	10.02	-66.87
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CCOC1=CC=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1F	REAL300018574864	0	46	0.0	-85.23	360.16	9.45	-75.78
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CC(C)(C)C1=CN=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)S1	REAL300018574867	0	47	0.0	-75.36	368.91	8.94	-66.42
CC1=NN(C)C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)=C1Br	REAL300018574868	0	42	0.0	-80.84	344.27	7.84	-73.00
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2(C3=CC=CC=C3)CCOC2)CC1	REAL300018574869	0	50	0.0	-76.14	363.99	9.67	-66.47
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CN1C=C(C2=CC=C(C[NH2+]C[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2)C=N1	REAL300018574871	0	49	0.0	-82.09	381.37	10.42	-71.67
CN(C)C1=CC=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C(C(F)(F)F)=C1	REAL300018574872	0	50	0.0	-76.58	383.59	10.61	-65.97
CC(C)C(C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CC=CC=C1	REAL300018574873	0	51	0.0	-75.43	376.74	11.49	-63.94
CC([NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300018574874	0	58	1.0	-134.22	410.64	12.30	-121.92
CC([NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300018574874	1	58	1.0	-134.37	417.70	12.41	-121.96
CC([NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1)C1CCN(CC2=CC=CC=C2)C1	REAL300018574874	1	57	0.0	-75.25	413.60	10.06	-65.19
CC([NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1)C1CCS(=O)(=O)CC1	REAL300018574875	0	48	0.0	-91.39	351.47	5.81	-85.58
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=NN2C2=CC=C(F)C=C2)CC1	REAL300018574876	0	46	0.0	-82.81	363.83	10.08	-72.73
CC1=CC=CC=C1N1N=CC=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574877	0	49	0.0	-79.41	377.92	10.98	-68.43
COC1=CC=CC=C1N1N=CC=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574878	0	50	0.0	-80.13	386.83	9.48	-70.65
CN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C=N1	REAL300018574879	0	53	0.0	-85.62	410.94	11.57	-74.05
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2CCC(C3=CC=CC=C3)CC2)CC1	REAL300018574880	0	55	0.0	-78.74	393.81	12.68	-66.06
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CC(CC1=CC=CC(C(F)(F)F)=C1)[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574882	0	48	0.0	-77.30	376.15	11.46	-65.84
CC1=CC=CN=C1C1CCCC([NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300018574883	0	54	0.0	-75.24	392.37	10.82	-64.42
O=C([O-])[C@H]1CC[C@H](C[NH2+]C2CCC(C3=CC=C(C(F)(F)F)C=C3)C2)CC1	REAL300018574884	0	52	0.0	-79.87	399.99	12.45	-67.42
CCC1=CC(OC)=CC=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574885	0	49	0.0	-77.91	364.21	9.68	-68.23
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=C(Br)N3C=CC=CC3=N2)CC1	REAL300018574886	0	42	0.0	-72.26	348.76	10.07	-62.19
O=C([O-])[C@H]1CC[C@H](CNCC2=C(Br)N3C=CC=CC3=N2)CC1	REAL300018574886	1	41	-1.0	-53.82	346.84	8.71	-45.11
CN1C=C(C2=CC=C(C[NH2+]C[C@H]3CC[C@H](C(=O)[O-])CC3)S2)C=N1	REAL300018574887	0	46	0.0	-80.50	375.20	9.81	-70.69
CC1=NN(C2=CC=CC=N2)C(C)=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574888	0	51	0.0	-82.53	394.10	11.00	-71.53
CC1=CC=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C(C2=CC=NN2C)=C1	REAL300018574889	0	52	0.0	-74.89	395.00	10.60	-64.29
CC(C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300018574890	0	48	0.0	-81.73	376.00	11.41	-70.32
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=C(Cl)N(CC3=CC=CC=C3)N=C2)CC1	REAL300018574891	0	49	0.0	-77.07	401.90	11.12	-65.95
COC1=CC=CC(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)=C1OC	REAL300018574892	0	47	0.0	-75.49	360.03	8.38	-67.11
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CNN=C2C2=CC=CN=C2)CC1	REAL300018574893	0	45	0.0	-80.07	353.72	7.22	-72.85
CC1=NN(C)C2=NC=C(C[NH2+]C[C@H]3CC[C@H](C(=O)[O-])CC3)C=C12	REAL300018574894	0	47	0.0	-90.42	368.84	8.87	-81.55
CN1C=NC2=CC(C[NH2+]C[C@H]3CC[C@H](C(=O)[O-])CC3)=CC=C21	REAL300018574895	0	45	0.0	-82.61	350.96	10.49	-72.12
CN1N=NC2=CC(C[NH2+]C[C@H]3CC[C@H](C(=O)[O-])CC3)=CC=C21	REAL300018574896	0	44	0.0	-90.37	346.56	7.60	-82.77
O=C([O-])[C@H]1CC[C@H](C[NH2+]CCCCCOC2=CC=CC=C2)CC1	REAL300018574897	0	52	0.0	-78.97	397.04	11.06	-67.91
CC(CC1=CC=CC=C1)[NH+]1CCC([NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300018574898	0	61	1.0	-140.38	428.23	12.87	-127.51
CC(CC1=CC=CC=C1)N1CCC([NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300018574898	1	60	0.0	-75.21	429.96	10.93	-64.28
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=C(OC(F)F)C(Br)=C2)CC1	REAL300018574899	0	43	0.0	-84.21	362.25	9.39	-74.82
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC=CC(OCC3=CC=C(F)C=C3F)=C2)CC1	REAL300018574900	0	53	0.0	-80.52	423.98	12.66	-67.86
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C#CCOC1=CC=CC(Cl)=C1C[NH2+]C[C@@H]1CC[C@@H](C(=O)[O-])CC1	REAL300018574955	0	45	0.0	-68.75	372.45	10.39	-58.36
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CN1C=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C(C2=CC=C(F)C=C2)=N1	REAL300018574958	0	49	0.0	-82.91	388.19	10.39	-72.52
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CN1C=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C(C2=CC=CS2)=N1	REAL300018574960	0	46	0.0	-76.41	369.22	9.60	-66.81
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CC1=NN(C2=CC=C(C)C=C2)C=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574967	0	52	0.0	-82.92	401.13	11.59	-71.33
CC(C)(C)C1=NN(C2=CC=CC=C2)C=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574968	0	58	0.0	-80.78	427.01	12.72	-68.06
CN1C=C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C(C(C)(C)C)=N1	REAL300018574969	0	51	0.0	-79.28	374.06	9.22	-70.06
CC1=CC=C(C2=NN(C)C=C2C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)O1	REAL300018574970	0	49	0.0	-76.81	386.53	9.56	-67.25
CC1=CC=C(N2C=C(C[NH2+]C[C@H]3CC[C@H](C(=O)[O-])CC3)C(C(C)(C)C)=N2)C=C1	REAL300018574971	0	61	0.0	-81.26	450.17	13.27	-67.99
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CN(C)C1=CC=C(F)C=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574973	0	47	0.0	-74.55	360.66	9.24	-65.31
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CC(CCC1=CC=C(Cl)S1)[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574975	0	45	0.0	-78.10	366.81	10.97	-67.13
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CN=C(C3=CC=CN=C3)S2)CC1	REAL300018574976	0	44	0.0	-81.84	361.28	8.36	-73.48
CC(CC1=CC=CC=C1C(F)(F)F)[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574977	0	48	0.0	-71.33	364.53	11.09	-60.24
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CC(Br)=C([N+](=O)[O-])S2)CC1	REAL300018574978	0	38	0.0	-93.30	338.86	9.56	-83.74
COC1=CC=CC(C2=NN(C(C)(C)C)C=C2C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)=C1	REAL300018574979	0	62	0.0	-81.96	471.33	11.60	-70.36
CCC(CC1=CC=C(Cl)C=C1)[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574980	0	48	0.0	-74.12	361.88	11.37	-62.75
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COC1=CC=C(C(C)C(C)[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300018574983	0	52	0.0	-74.04	382.69	10.02	-64.02
CC(CCC1=CC=CC=C1)C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574984	0	51	0.0	-76.15	381.59	12.01	-64.14
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CC(CCC1=CN=CC2=CC=CC=C21)[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574986	0	53	0.0	-80.50	396.12	11.60	-68.90
COC1=CC=C(CC(C)C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1F	REAL300018574987	0	52	0.0	-83.34	393.74	10.53	-72.81
CC1=C(C)C=C2OC(C[NH2+]C[C@H]3CC[C@H](C(=O)[O-])CC3)=CC2=C1	REAL300018574988	0	48	0.0	-79.88	367.44	10.85	-69.03
CCC1=NN(C)C(CC)=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574989	0	51	0.0	-79.47	383.19	9.38	-70.09
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CC1=CC=C2NC3=C(CC([NH2+]C[C@H]4CC[C@H](C(=O)[O-])CC4)CC3)C2=C1	REAL300018574991	0	53	0.0	-79.79	391.50	11.26	-68.53
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CCC1=C2OC(C[NH2+]C[C@H]3CC[C@H](C(=O)[O-])CC3)=CC2=CC=C1	REAL300018574994	0	48	0.0	-79.78	372.02	11.08	-68.70
CC(C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CC=C(S(C)(=O)=O)C=C1	REAL300018574995	0	51	0.0	-89.67	399.27	7.96	-81.71
CC1=CC=C(Cl)C=C1OC1=CC=CC=C1C[NH2+]C[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300018574996	0	53	0.0	-74.08	425.41	13.20	-60.88
COCC1=C(C)C=C(C)C(C[NH2+]C[C@H]2CC[C@H](C(=O)[O-])CC2)=C1C	REAL300018574997	0	55	0.0	-76.90	403.60	10.31	-66.59
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=NC3=CC=C(Br)C=C3S2)CC1	REAL300018574998	0	41	0.0	-79.23	354.21	9.17	-70.06
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CN(CC3CCCO3)N=N2)CC1	REAL300018574999	0	49	0.0	-81.76	376.26	6.71	-75.05
O=C([O-])[C@H]1CC[C@H](C[NH2+]CC2=CN(C3=CC=C(F)C=C3Cl)N=N2)CC1	REAL300018575000	0	45	0.0	-85.61	379.06	9.73	-75.88
CC1=CC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C=C1F	REAL300018577695	0	46	0.0	-51.13	374.99	10.27	-40.86
CC1(C)CCCCC1[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577696	0	52	0.0	-44.28	374.23	9.98	-34.30
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC(Cl)=CC=C1[N+](=O)[O-]	REAL300018577698	0	45	0.0	-45.95	383.35	11.02	-34.93
O=C([O-])C[C@@H](COCC1=CC=CC=C1)NCC1=CC(Cl)=CC=C1[N+](=O)[O-]	REAL300018577698	1	44	-1.0	-52.19	383.03	9.36	-42.83
CC(C)=CCCC(C)[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577699	0	52	0.0	-36.87	395.15	10.50	-26.37
CC1(C)CC([NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])CC(C)(C)C1	REAL300018577700	0	58	0.0	-34.43	418.75	11.07	-23.36
CC(CCC1=CNC2=CC=CC=C12)[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577701	0	56	0.0	-50.34	437.25	11.73	-38.61
COC1=CC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C(Cl)=C1OC	REAL300018577702	0	51	0.0	-51.86	422.89	9.35	-42.51
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=C(C2=CC=CS2)C=C1	REAL300018577703	0	50	0.0	-40.99	416.26	12.41	-28.58
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC2=CC=CC=C2S1	REAL300018577704	0	46	0.0	-48.01	386.07	11.11	-36.90
CC(C)OC1=CC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C=C1	REAL300018577705	0	53	0.0	-40.66	418.06	10.62	-30.04
CC(C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-])CC1=CC=C(C(C)(C)C)C=C1	REAL300018577706	0	64	0.0	-38.86	481.95	14.16	-24.70
CC1=CC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=CC=C1F	REAL300018577707	0	46	0.0	-41.39	375.62	10.50	-30.89
CC1CCC(C)C([NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C1	REAL300018577708	0	52	0.0	-42.86	378.58	10.43	-32.43
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=C2NC=CC2=CC=C1	REAL300018577709	0	47	0.0	-48.49	380.05	9.57	-38.92
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CSC([N+](=O)[O-])=C1	REAL300018577710	0	42	0.0	-46.07	368.94	9.60	-36.47
O=C([O-])C[C@@H](COCC1=CC=CC=C1)NCC1=CSC([N+](=O)[O-])=C1	REAL300018577710	1	41	-1.0	-48.36	368.42	8.14	-40.22
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=CC=C1N1CCOCC1	REAL300018577711	0	56	0.0	-37.10	430.99	9.25	-27.85
CC1CC(C)CC([NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C1	REAL300018577712	0	52	0.0	-36.83	379.11	10.46	-26.37
CC(C)CC1=CC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C=C1	REAL300018577713	0	55	0.0	-37.41	430.04	12.48	-24.93
CC1=CC=C(C2=CC=CC(C[NH2+][C@H](COCC3=CC=CC=C3)CC(=O)[O-])=C2)C=C1	REAL300018577714	0	56	0.0	-39.79	444.51	13.87	-25.92
CC1=CC(C)=CC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300018577715	0	49	0.0	-37.91	391.86	11.09	-26.82
COC1=CC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300018577716	0	49	0.0	-55.73	404.42	10.52	-45.21
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC(Cl)=CC(Cl)=C1	REAL300018577717	0	43	0.0	-41.25	382.51	10.78	-30.47
CC1=CC=CC(C)=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577718	0	49	0.0	-36.11	382.00	10.85	-25.26
CC1=CC=CC=C1C1=CC=CC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300018577719	0	56	0.0	-38.75	445.08	13.85	-24.90
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=CC(OC(F)F)=C1	REAL300018577720	0	47	0.0	-42.85	388.15	9.38	-33.47
CCOC1=CC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C=C1OCC	REAL300018577721	0	57	0.0	-52.16	450.73	10.60	-41.56
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=NC=CS1	REAL300018577722	0	39	0.0	-40.50	333.83	6.92	-33.58
O=C([O-])C[C@@H](COCC1=CC=CC=C1)NCC1=NC=CS1	REAL300018577722	1	38	-1.0	-47.48	333.19	5.48	-42.00
CC(C)C1CCC([NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])CC1	REAL300018577723	0	55	0.0	-36.97	393.11	10.94	-26.03
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CN=CN=C1	REAL300018577724	0	41	0.0	-44.12	338.67	7.77	-36.35
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=C(F)C=C1Br	REAL300018577725	0	43	0.0	-49.27	371.35	10.19	-39.08
O=C([O-])C[C@@H](COCC1=CC=CC=C1)NCC1=CC=C(F)C=C1Br	REAL300018577725	1	42	-1.0	-48.90	372.96	8.91	-39.99
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=C2OC(F)(F)OC2=C1	REAL300018577726	0	46	0.0	-44.20	388.53	8.89	-35.31
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=NC2=CC=CC=C12	REAL300018577727	0	48	0.0	-51.76	384.70	9.83	-41.93
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=CC(OC(F)(F)F)=C1	REAL300018577728	0	47	0.0	-51.71	394.27	9.35	-42.36
CS(=O)(=O)C1=CC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C=C1	REAL300018577729	0	49	0.0	-50.19	409.74	7.28	-42.91
CC(CCOCC1=CC=CC=C1)[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577730	0	56	0.0	-38.24	434.93	10.68	-27.56
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]C1CC(C2=CC=C(Cl)C=C2)C1	REAL300018577731	0	50	0.0	-40.16	409.31	12.07	-28.09
CC(C)CCCC(C)[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577732	0	54	0.0	-36.79	401.55	10.45	-26.34
CCCCC(CC)[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577733	0	51	0.0	-33.66	379.67	10.17	-23.49
COC1=CC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C2=CC=CC=C12	REAL300018577734	0	53	0.0	-48.96	417.57	11.06	-37.90
CCC1=CC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])S1	REAL300018577735	0	46	0.0	-45.63	381.86	10.24	-35.39
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CCCOC1	REAL300018577736	0	45	0.0	-37.98	355.78	7.63	-30.35
CN1C2=CC=CC=C2N=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577737	0	49	0.0	-39.50	396.30	10.12	-29.38
CN1C2=CC=CC=C2N=C1CN[C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577737	1	48	-1.0	-50.54	394.98	8.69	-41.85
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=C2OCCC2=C1	REAL300018577738	0	48	0.0	-41.88	384.93	9.60	-32.28
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CSC(Br)=C1	REAL300018577739	0	40	0.0	-39.04	360.70	9.45	-29.59
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=C(N2CCCC2)N=C1	REAL300018577740	0	54	0.0	-41.48	422.97	9.67	-31.81
CS(=O)(=O)NC1=CC=CC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300018577741	0	51	0.0	-58.00	425.22	6.18	-51.82
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CN=CS1	REAL300018577742	0	39	0.0	-40.34	333.79	7.01	-33.33
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=C2C=CNC2=CC=C1	REAL300018577743	0	47	0.0	-38.60	380.08	9.82	-28.78
CN1C=NC=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577744	0	43	0.0	-44.47	349.05	8.92	-35.55
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=C2C=CNC2=C1	REAL300018577745	0	47	0.0	-50.20	380.04	9.59	-40.61
CC1=NN(C)C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300018577746	0	46	0.0	-52.01	371.24	7.71	-44.30
CC(CC1=CC=CS1)[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577747	0	46	0.0	-33.19	374.34	10.21	-22.98
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=CC2=C1OC(F)(F)O2	REAL300018577748	0	46	0.0	-54.01	388.27	8.65	-45.36
CC1=CC(F)=CC=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577749	0	46	0.0	-40.20	370.10	10.47	-29.73
CC1(C)CCC2=CC(C[NH2+][C@H](COCC3=CC=CC=C3)CC(=O)[O-])=CC=C2O1	REAL300018577750	0	57	0.0	-41.41	439.63	11.59	-29.82
CC(CC(C)(C)C1=CC=CC=C1)[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577751	0	58	0.0	-35.16	426.45	12.76	-22.40
CN(C)C1=CC=CC=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577752	0	51	0.0	-36.06	400.41	9.76	-26.30
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1	REAL300018577753	0	52	0.0	-43.28	418.12	11.43	-31.85
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1	REAL300018577754	0	52	0.0	-52.59	417.69	11.21	-41.38
O=C([O-])C[C@@H](COCC1=CC=CC=C1)NCC1=CSC=N1	REAL300018577755	0	38	-1.0	-48.87	332.62	5.33	-43.54
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CSC=N1	REAL300018577755	1	39	0.0	-35.71	333.66	6.78	-28.93
C[NH+]1CCN(C2=CC=C(C[NH2+][C@H](COCC3=CC=CC=C3)CC(=O)[O-])C=C2)CC1	REAL300018577756	0	61	1.0	-73.37	461.15	10.86	-62.51
CN1CCN(C2=CC=C(C[NH2+][C@H](COCC3=CC=CC=C3)CC(=O)[O-])C=C2)CC1	REAL300018577756	1	60	0.0	-39.23	458.26	8.47	-30.76
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1	REAL300018577757	0	52	0.0	-44.47	429.75	8.35	-36.12
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]C1CCN(C2=CN=CC=N2)CC1	REAL300018577758	0	53	0.0	-52.97	407.93	7.40	-45.57
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]C1CCN(CC2=CC=CC=N2)CC1	REAL300018577759	0	57	0.0	-41.25	436.31	8.51	-32.74
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1	REAL300018577760	0	50	0.0	-46.47	414.14	11.08	-35.39
CC1=NNC(C)=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577761	0	46	0.0	-39.18	369.45	7.33	-31.85
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1	REAL300018577762	0	50	0.0	-45.85	424.46	11.53	-34.32
CC(C)(C)N1C=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C=N1	REAL300018577763	0	52	0.0	-42.52	411.67	9.62	-32.90
CN1N=CC=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577764	0	43	0.0	-42.75	349.67	7.40	-35.35
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=C(OCC(F)(F)F)C=C1	REAL300018577765	0	50	0.0	-43.86	419.97	10.45	-33.41
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC(Cl)=CC=C1OC(F)F	REAL300018577766	0	47	0.0	-49.04	403.39	9.71	-39.33
COC1=CC=CC(C2=NNC=C2C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300018577767	0	54	0.0	-43.46	427.92	8.98	-34.48
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CN=C(N2CCCC2)N=C1	REAL300018577768	0	53	0.0	-45.87	418.06	9.65	-36.22
C[NH+](C)CCOC1=CC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C=C1	REAL300018577769	0	59	1.0	-74.34	457.26	11.44	-62.90
CC(C)C1=NN(C)C=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577770	0	52	0.0	-50.88	413.84	9.21	-41.67
COCCOC1=CC=CC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300018577771	0	54	0.0	-42.32	433.88	9.29	-33.03
COC1=CC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C=C1Cl	REAL300018577772	0	47	0.0	-51.49	393.80	9.41	-42.08
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CSC(C2=CC=CC=N2)=N1	REAL300018577773	0	48	0.0	-38.05	409.16	8.72	-29.33
O=C([O-])C[C@@H](COCC1=CC=CC=C1)NCC1=CSC(C2=CC=CC=N2)=N1	REAL300018577773	1	47	-1.0	-54.92	408.00	7.23	-47.69
CC(C)N1C2=CC=CC=C2N=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577774	0	55	0.0	-38.41	430.43	11.34	-27.07
CC(C)N1C2=CC=CC=C2N=C1CN[C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577774	1	54	-1.0	-49.63	429.77	9.91	-39.72
COC1=NC=CC=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577775	0	46	0.0	-42.06	374.73	6.55	-35.51
COC1=NC=CC=C1CN[C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577775	1	45	-1.0	-52.56	373.33	5.06	-47.50
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=C(Br)C=N1	REAL300018577776	0	42	0.0	-36.52	365.19	8.56	-27.96
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CN=C(N2CCOCC2)S1	REAL300018577777	0	52	0.0	-41.92	422.71	7.08	-34.84
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=CC2=NC=CC=C12	REAL300018577778	0	48	0.0	-51.91	384.75	9.82	-42.09
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=CC(OCC(F)(F)F)=C1	REAL300018577779	0	50	0.0	-43.35	419.83	10.49	-32.86
CC1=NC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])S1	REAL300018577780	0	42	0.0	-48.82	354.97	7.53	-41.29
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=CC2=C1OCCO2	REAL300018577781	0	49	0.0	-48.02	391.27	8.77	-39.25
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=CC2=C1OCCCO2	REAL300018577782	0	52	0.0	-39.89	409.02	9.79	-30.10
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CC1=CC=CC(C2=NNC=C2C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300018577860	0	53	0.0	-42.10	419.84	10.35	-31.75
COC1=CC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018577861	0	50	0.0	-51.92	417.24	9.88	-42.04
CC1=NC=CC=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577862	0	45	0.0	-41.98	358.06	8.56	-33.42
CC(CSC(C)(C)C)[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577863	0	52	0.0	-32.83	404.70	10.55	-22.28
CN(C)C1=NC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])N1C	REAL300018577864	0	51	0.0	-51.85	406.72	8.63	-43.22
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CC(C)COC1=CC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C=C1	REAL300018577867	0	56	0.0	-40.39	442.00	11.48	-28.91
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CC1(C)CCCC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C1	REAL300018577870	0	55	0.0	-36.81	404.02	11.01	-25.80
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1	REAL300018577871	0	47	0.0	-52.86	403.56	9.68	-43.18
CC1=CC(N(C)C)=CC=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577872	0	54	0.0	-46.30	415.92	10.60	-35.70
CC1(C)CCCC1[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577873	0	49	0.0	-33.64	360.38	10.05	-23.59
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CC1=CC=CC=C1CC(C)[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577875	0	52	0.0	-33.36	394.23	12.00	-21.36
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CC(C)COC1=CC=CC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300018577880	0	56	0.0	-40.20	441.86	11.51	-28.69
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=C(F)C2=CC=CC=C12	REAL300018577881	0	49	0.0	-50.60	394.78	11.74	-38.86
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CCC1CCOCC1	REAL300018577882	0	50	0.0	-52.45	382.11	8.13	-44.32
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1CCSCC1	REAL300018577883	0	47	0.0	-38.88	369.44	9.82	-29.06
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CC1(C)CC2=CC=CC(C[NH2+][C@H](COCC3=CC=CC=C3)CC(=O)[O-])=C2O1	REAL300018577886	0	54	0.0	-39.73	426.11	11.00	-28.73
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CC(C)(C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-])N1CCOCC1	REAL300018577891	0	55	0.0	-36.55	402.63	6.70	-29.85
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CCC([NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-])C1CCCC1	REAL300018577893	0	52	0.0	-38.98	378.55	10.01	-28.97
CC1=CC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=NN1C	REAL300018577894	0	46	0.0	-37.30	371.40	7.95	-29.35
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CCC1=NC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C=N1	REAL300018577897	0	47	0.0	-43.51	381.85	8.38	-35.13
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=CC(N2C=CC=N2)=C1	REAL300018577898	0	50	0.0	-39.56	407.46	10.96	-28.60
CC1=CC(CN[C@H](COCC2=CC=CC=C2)CC(=O)[O-])=NO1	REAL300018577899	0	41	-1.0	-48.82	344.66	6.46	-42.36
CC1=CC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=NO1	REAL300018577899	1	42	0.0	-36.95	345.97	7.91	-29.04
CCN1C=NC=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577900	0	46	0.0	-43.34	365.82	9.92	-33.42
CC1=NC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])N1C	REAL300018577901	0	46	0.0	-52.42	369.22	8.53	-43.89
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CC1=C(Br)SC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300018577903	0	43	0.0	-48.52	380.18	10.00	-38.52
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CS(=O)(=O)N1CCC([NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])CC1	REAL300018577907	0	51	0.0	-44.92	402.50	5.59	-39.33
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=C(F)C=N1	REAL300018577908	0	42	0.0	-37.07	350.27	8.04	-29.03
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CC1=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])SC=N1	REAL300018577909	0	42	0.0	-48.65	352.49	7.33	-41.32
COC1=CC(F)=CC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300018577910	0	47	0.0	-51.20	384.60	8.94	-42.26
CC(CC1=CN=CC=N1)[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577911	0	47	0.0	-35.86	370.60	7.18	-28.68
CC(C)(C)C1=NC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C=N1	REAL300018577912	0	53	0.0	-53.03	420.31	9.52	-43.51
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CC1=CC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C(Cl)=C1	REAL300018577916	0	46	0.0	-46.69	382.80	10.69	-36.00
COC1=CC=C(OC(F)F)C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300018577917	0	51	0.0	-48.63	416.13	8.49	-40.14
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O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=C(Cl)C2=CC=CN=C12	REAL300018577927	0	48	0.0	-41.95	403.23	10.74	-31.21
CS(=O)C1=CC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C=C1	REAL300018577928	0	48	0.0	-54.32	401.25	8.36	-45.96
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl	REAL300018577929	0	45	0.0	-56.92	389.61	10.69	-46.23
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CCC1=CC=C(C2=CC=C(C[NH2+][C@H](COCC3=CC=CC=C3)CC(=O)[O-])O2)C=C1	REAL300018577932	0	56	0.0	-38.14	452.02	13.13	-25.01
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CCC1CC([NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])CCO1	REAL300018577934	0	50	0.0	-38.72	376.01	7.98	-30.74
CC(C)C1CC([NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])CCO1	REAL300018577935	0	53	0.0	-37.90	386.32	9.03	-28.87
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O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=C2CCCCC2=C1	REAL300018577937	0	53	0.0	-47.14	410.97	12.05	-35.09
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COCC1=CC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])O1	REAL300018577942	0	47	0.0	-38.19	385.22	7.81	-30.38
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CC(C)(C)OC1=CC=CC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300018577943	0	56	0.0	-49.10	428.84	10.70	-38.40
CC(C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-])C1CCCCC1	REAL300018577944	0	55	0.0	-48.26	404.35	11.01	-37.25
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CCC(CC)(CC)C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577946	0	54	0.0	-34.56	387.46	10.28	-24.28
CC1=CN=C(CN[C@H](COCC2=CC=CC=C2)CC(=O)[O-])O1	REAL300018577947	0	41	-1.0	-48.81	345.78	3.90	-44.91
CC1=CN=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])O1	REAL300018577947	1	42	0.0	-40.88	346.30	5.36	-35.52
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CC1=CNC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=N1	REAL300018577949	0	43	0.0	-38.01	350.24	7.12	-30.89
CC1=CNC(CN[C@H](COCC2=CC=CC=C2)CC(=O)[O-])=N1	REAL300018577949	1	42	-1.0	-49.36	348.65	5.63	-43.73
CCOC1=CC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C(C)=C1	REAL300018577950	0	53	0.0	-39.51	415.04	10.63	-28.88
COC1=CC(C)=CC=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577951	0	50	0.0	-45.97	398.32	9.60	-36.37
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1CCC2=CC=CC=C2C1	REAL300018577952	0	53	0.0	-39.90	408.80	12.20	-27.70
NC1=C(Cl)C=C(Cl)C=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577953	0	45	0.0	-49.10	390.31	8.67	-40.43
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]C1CCC(C2=CC=C(F)C=C2)C1	REAL300018577954	0	53	0.0	-39.29	408.50	12.16	-27.13
CC1=NC(C)=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])O1	REAL300018577955	0	45	0.0	-40.38	367.08	5.91	-34.47
CC1=NC(C)=C(CN[C@H](COCC2=CC=CC=C2)CC(=O)[O-])O1	REAL300018577955	1	44	-1.0	-47.79	365.77	4.45	-43.34
COCC1=CSC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300018577956	0	47	0.0	-48.16	394.21	8.40	-39.76
CCCC1=CC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])S1	REAL300018577957	0	49	0.0	-35.40	403.98	11.26	-24.14
CC1=CC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])N=C1	REAL300018577958	0	45	0.0	-34.97	365.31	8.62	-26.35
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC=NS1	REAL300018577959	0	39	0.0	-50.62	333.48	7.39	-43.23
CC(C)N1C=CN=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577960	0	49	0.0	-35.89	389.90	9.57	-26.32
CC(C)N1C=CN=C1CN[C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577960	1	48	-1.0	-49.04	388.16	8.12	-40.92
CC1=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C=CC=C1[N+](=O)[O-]	REAL300018577961	0	48	0.0	-50.30	386.13	10.92	-39.38
CC1=CC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=CC=C1Br	REAL300018577962	0	46	0.0	-40.39	388.39	10.98	-29.41
COC1=CC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=CC=C1Cl	REAL300018577963	0	47	0.0	-52.73	393.80	9.41	-43.32
CC1=CC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=CS1	REAL300018577964	0	43	0.0	-38.11	360.91	9.51	-28.60
COC1=CC=CC(C)=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577965	0	50	0.0	-37.23	394.21	9.65	-27.58
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=C2OC=CC2=CC=C1	REAL300018577966	0	46	0.0	-49.00	376.03	9.89	-39.11
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=NN(C2=CC=CC=C2)C=C1	REAL300018577967	0	50	0.0	-37.97	407.79	10.91	-27.06
O=C([O-])C[C@@H](COCC1=CC=CC=C1)NCC1=NN(C2=CC=CC=C2)C=C1	REAL300018577967	1	49	-1.0	-52.20	406.62	9.43	-42.77
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CN=C(C(F)(F)F)S1	REAL300018577968	0	42	0.0	-53.69	374.34	7.98	-45.71
O=C([O-])C[C@@H](COCC1=CC=CC=C1)NCC1=CN=C(C(F)(F)F)S1	REAL300018577968	1	41	-1.0	-44.63	374.44	6.75	-37.88
CC1CSCC1[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577969	0	44	0.0	-34.34	344.99	8.98	-25.36
CCC1=NN(C)C=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577970	0	49	0.0	-51.29	392.60	8.69	-42.60
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=NN2CCCCC2=C1	REAL300018577971	0	50	0.0	-36.17	393.49	9.12	-27.05
O=C([O-])C[C@@H](COCC1=CC=CC=C1)NCC1=NN2CCCCC2=C1	REAL300018577971	1	49	-1.0	-52.18	391.90	7.63	-44.55
CCC1=CC=CC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300018577972	0	49	0.0	-47.21	391.16	10.99	-36.22
COC1=NC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])S1	REAL300018577973	0	43	0.0	-49.99	365.78	5.19	-44.80
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]C1CC2=CC=C(Cl)C=C2C1	REAL300018577974	0	47	0.0	-39.00	387.32	11.37	-27.63
CC1=NC=CN=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577975	0	44	0.0	-49.40	355.24	6.37	-43.03
CC1=NC=CN=C1CN[C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577975	1	43	-1.0	-48.67	354.72	5.12	-43.55
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]C1CCC2(CC2)CC1	REAL300018577976	0	50	0.0	-35.79	379.05	10.46	-25.33
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC2=C(C=N1)OCCO2	REAL300018577977	0	48	0.0	-38.41	388.33	7.15	-31.26
O=C([O-])C[C@@H](COCC1=CC=CC=C1)NCC1=CC2=C(C=N1)OCCO2	REAL300018577977	1	47	-1.0	-50.09	387.17	5.67	-44.42
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CN=C2C=CC(Cl)=CN12	REAL300018577978	0	46	0.0	-43.42	392.62	10.70	-32.72
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]C1C[C@@H]2CC[C@@H](C2)C1	REAL300018577979	0	50	0.0	-35.27	346.21	10.25	-25.02
CC1=CC=CN2C(C[NH2+][C@H](COCC3=CC=CC=C3)CC(=O)[O-])=CN=C12	REAL300018577980	0	49	0.0	-52.97	396.56	10.60	-42.37
CCN1N=CN=C1CN[C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577981	0	44	-1.0	-46.76	361.23	7.50	-39.26
CCN1N=CN=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577981	1	45	0.0	-49.74	366.24	8.69	-41.05
CN1C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=CN=C1Cl	REAL300018577982	0	43	0.0	-53.85	365.02	8.44	-45.41
CN1C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=CN=C1Br	REAL300018577983	0	43	0.0	-53.73	369.31	8.46	-45.27
O=C([O-])C[C@@H](COCC1=CC=CC=C1)NCC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300018577984	0	48	-1.0	-49.95	407.43	8.24	-41.71
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300018577984	1	49	0.0	-41.70	408.36	9.67	-32.03
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC(C(F)(F)F)=NN1	REAL300018577985	0	43	0.0	-47.24	370.09	7.11	-40.13
CC1=CN=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])N1C	REAL300018577986	0	46	0.0	-36.84	369.36	8.62	-28.22
CC1=CN=C(CN[C@H](COCC2=CC=CC=C2)CC(=O)[O-])N1C	REAL300018577986	1	45	-1.0	-49.68	368.05	7.18	-42.50
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC2=C(F)C=CC=C2N1	REAL300018577987	0	47	0.0	-52.54	387.07	9.58	-42.96
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC2=CC=C(F)C=C2N1	REAL300018577988	0	47	0.0	-53.20	386.97	9.58	-43.62
CCOC1=CC=CC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=N1	REAL300018577989	0	49	0.0	-37.36	398.07	7.35	-30.01
CC1=C(Cl)C=CC=C1C[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577990	0	46	0.0	-40.54	378.42	10.78	-29.76
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC2=CC=NC=C2S1	REAL300018577991	0	45	0.0	-41.16	381.17	9.51	-31.65
CC1=CC=CC2=NC=C(C[NH2+][C@H](COCC3=CC=CC=C3)CC(=O)[O-])N21	REAL300018577992	0	49	0.0	-44.78	382.27	10.58	-34.20
CC(CCC1=NNC2=CC=CC=C21)[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577993	0	55	0.0	-50.64	432.43	10.28	-40.36
CCC([NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-])C1CC1(C)C	REAL300018577994	0	52	0.0	-34.09	384.50	10.39	-23.70
C=CCCCCCC(C)[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577995	0	55	0.0	-37.37	418.30	11.28	-26.09
C=CCCCCC(C)[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577996	0	52	0.0	-36.62	396.80	10.50	-26.12
CC1=CC(Cl)=CC(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])=C1	REAL300018577997	0	46	0.0	-50.23	386.82	10.73	-39.50
COCC1=CC=C(C[NH2+][C@H](COCC2=CC=CC=C2)CC(=O)[O-])C=C1	REAL300018577998	0	50	0.0	-39.79	404.10	9.49	-30.30
COCC(CC(C)(C)C)[NH2+][C@H](COCC1=CC=CC=C1)CC(=O)[O-]	REAL300018577999	0	55	0.0	-35.06	407.27	9.31	-25.75
O=C([O-])C[C@@H](COCC1=CC=CC=C1)[NH2+]CC1=CC2=CC=CC(F)=C2N=C1	REAL300018578000	0	48	0.0	-59.10	395.69	10.00	-49.10
CC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1F	REAL300018579105	0	43	0.0	-78.40	357.75	11.63	-66.77
CC1(C)CCCCC1[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579106	0	49	0.0	-73.42	356.40	11.20	-62.22
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC(Cl)=CC=C3[N+](=O)[O-])CC2)C=C1	REAL300018579108	0	42	0.0	-72.88	367.55	12.00	-60.88
CC(C)=CCCC(C)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579109	0	49	0.0	-75.42	375.02	11.71	-63.71
CC1(C)CC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC(C)(C)C1	REAL300018579110	0	55	0.0	-73.82	401.87	12.23	-61.59
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579111	0	53	0.0	-77.53	419.70	12.92	-64.61
COC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(Cl)=C1OC	REAL300018579112	0	48	0.0	-74.69	405.62	10.70	-63.99
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(C4=CC=CS4)C=C3)CC2)C=C1	REAL300018579113	0	47	0.0	-83.92	397.63	13.40	-70.52
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC4=CC=CC=C4S3)CC2)C=C1	REAL300018579114	0	43	0.0	-77.11	368.83	12.51	-64.60
CC(C)OC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579115	0	50	0.0	-82.03	395.26	11.48	-70.55
CCCCCCCOC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579116	0	62	0.0	-82.05	484.79	14.78	-67.27
CC(C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018579117	0	61	0.0	-78.51	463.74	15.14	-63.37
CC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CC=C1F	REAL300018579118	0	43	0.0	-85.50	353.17	11.34	-74.16
CC1CCC(C)C([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300018579119	0	49	0.0	-71.77	361.27	11.25	-60.52
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=C4NC=CC4=CC=C3)CC2)C=C1	REAL300018579120	0	44	0.0	-79.94	362.80	10.97	-68.97
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CSC([N+](=O)[O-])=C3)CC2)C=C1	REAL300018579121	0	39	0.0	-96.35	343.32	10.45	-85.90
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC=C3N3CCOCC3)CC2)C=C1	REAL300018579122	0	53	0.0	-73.11	415.48	10.50	-62.61
CC1CC(C)CC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300018579123	0	49	0.0	-77.26	363.55	11.25	-66.01
CC(C)CC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579124	0	52	0.0	-79.05	411.47	13.47	-65.58
CC1=CC=C(C2=CC=CC(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)=C2)C=C1	REAL300018579125	0	53	0.0	-82.76	422.06	14.72	-68.04
CC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CC(C)=C1	REAL300018579126	0	46	0.0	-81.90	366.09	11.97	-69.93
COC1=CC=C(Br)C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579127	0	44	0.0	-73.87	371.37	10.51	-63.36
COC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1[N+](=O)[O-]	REAL300018579128	0	46	0.0	-102.81	381.98	11.37	-91.44
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC(Cl)=CC(Cl)=C3)CC2)C=C1	REAL300018579129	0	40	0.0	-85.54	359.92	11.65	-73.89
CC1=CC=CC(C)=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579130	0	46	0.0	-78.31	363.44	11.85	-66.46
CC1=CC=CC=C1C1=CC=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579131	0	53	0.0	-83.39	419.37	14.73	-68.66
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC(OC(F)F)=C3)CC2)C=C1	REAL300018579132	0	44	0.0	-87.96	362.53	10.23	-77.73
CCOC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1OCC	REAL300018579133	0	54	0.0	-83.74	433.48	11.96	-71.78
CC(C)C1CCC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300018579134	0	52	0.0	-75.99	380.75	12.19	-63.80
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(Cl)C(C(F)(F)F)=C3)CC2)C=C1	REAL300018579135	0	43	0.0	-88.34	378.35	12.06	-76.28
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(F)C=C3Br)CC2)C=C1	REAL300018579136	0	40	0.0	-85.35	345.92	11.26	-74.09
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C4OC(F)(F)OC4=C3)CC2)C=C1	REAL300018579137	0	43	0.0	-90.50	366.08	9.73	-80.77
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=NC4=CC=CC=C34)CC2)C=C1	REAL300018579138	0	45	0.0	-90.02	362.24	10.92	-79.10
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC(OC(F)(F)F)=C3)CC2)C=C1	REAL300018579139	0	44	0.0	-89.06	369.27	10.44	-78.62
CS(=O)(=O)C1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579140	0	46	0.0	-93.72	386.63	8.16	-85.56
COC1=CC=CC=C1C1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579141	0	54	0.0	-82.34	438.50	13.85	-68.49
CC(CCOCC1=CC=CC=C1)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579142	0	53	0.0	-77.34	417.12	12.02	-65.32
O=C([O-])C1=CC=C(C2(C[NH2+]C3CC(C4=CC=C(Cl)C=C4)C3)CC2)C=C1	REAL300018579143	0	47	0.0	-80.78	390.49	13.05	-67.73
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(C4=CC=C(Cl)C=C4)C=C3)CC2)C=C1	REAL300018579144	0	50	0.0	-84.56	416.73	14.59	-69.97
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC(C4=CC=C(Cl)C=C4)=C3)CC2)C=C1	REAL300018579145	0	50	0.0	-84.26	417.39	14.56	-69.70
CC(C)CCCC(C)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579146	0	51	0.0	-74.74	383.75	11.79	-62.95
COC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C2=CC=CC=C12	REAL300018579147	0	50	0.0	-86.06	395.12	12.14	-73.92
CCC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)S1	REAL300018579148	0	43	0.0	-75.54	366.30	11.54	-64.00
CN1C2=CC=CC=C2N=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579149	0	46	0.0	-83.80	373.05	11.02	-72.78
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C4OCCC4=C3)CC2)C=C1	REAL300018579150	0	45	0.0	-87.51	359.16	10.49	-77.02
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CSC(Br)=C3)CC2)C=C1	REAL300018579151	0	37	0.0	-81.77	338.10	10.32	-71.45
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC=C3OCC3=CC=NC=C3)CC2)C=C1	REAL300018579152	0	53	0.0	-73.89	436.22	12.54	-61.35
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC=C3OCC3=CC=CN=C3)CC2)C=C1	REAL300018579153	0	53	0.0	-78.05	429.41	12.22	-65.83
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(N4CCCC4)N=C3)CC2)C=C1	REAL300018579154	0	51	0.0	-81.38	405.37	10.87	-70.51
CS(=O)(=O)NC1=CC=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579155	0	48	0.0	-89.95	403.34	7.25	-82.70
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=C4C=CNC4=CC=C3)CC2)C=C1	REAL300018579156	0	44	0.0	-80.72	354.45	10.67	-70.05
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C4C=CNC4=C3)CC2)C=C1	REAL300018579157	0	44	0.0	-81.75	357.81	10.66	-71.09
CC(CC1=CC=CS1)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579158	0	43	0.0	-76.37	351.22	11.08	-65.29
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC4=C3OC(F)(F)O4)CC2)C=C1	REAL300018579159	0	43	0.0	-85.85	370.99	10.05	-75.80
CC1=CC(F)=CC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579160	0	43	0.0	-81.73	352.67	11.65	-70.08
CC1(C)CCC2=CC(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)=CC=C2O1	REAL300018579161	0	54	0.0	-83.72	417.05	12.46	-71.26
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579162	0	55	0.0	-76.43	403.04	13.56	-62.87
CN(C)C1=CC=CC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579163	0	48	0.0	-77.85	374.49	10.64	-67.21
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC(C4=CC=CN=C4)=C3)CC2)C=C1	REAL300018579164	0	49	0.0	-86.44	395.68	12.28	-74.16
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC(C4=CC=NC=C4)=C3)CC2)C=C1	REAL300018579165	0	49	0.0	-89.53	392.69	12.30	-77.23
C[NH+]1CCN(C2=CC=C(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)C=C2)CC1	REAL300018579166	0	58	1.0	-112.24	442.93	11.86	-100.38
CN1CCN(C2=CC=C(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)C=C2)CC1	REAL300018579166	1	57	0.0	-79.56	440.04	9.48	-70.08
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579167	0	56	0.0	-80.22	431.29	8.20	-72.02
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(OC4=CN=CC=N4)C=C3)CC2)C=C1	REAL300018579168	0	49	0.0	-88.33	410.99	9.28	-79.05
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCN(C4=CN=CC=N4)CC3)CC2)C=C1	REAL300018579169	0	50	0.0	-77.85	388.98	8.69	-69.16
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCN(CC4=CC=C(Cl)C=C4)CC3)CC2)C=C1	REAL300018579170	0	55	0.0	-74.22	438.97	11.69	-62.53
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCN(CC4=CC=CC=C4Cl)CC3)CC2)C=C1	REAL300018579171	0	55	0.0	-73.80	437.64	11.62	-62.18
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCN(CC4=CC=CC=N4)CC3)CC2)C=C1	REAL300018579172	0	54	0.0	-80.36	418.77	9.47	-70.89
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN(C4=CC=C(F)C=C4)N=C3)CC2)C=C1	REAL300018579173	0	47	0.0	-92.37	388.51	11.92	-80.45
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN(C4=CC=C(Cl)C=C4)N=C3)CC2)C=C1	REAL300018579174	0	47	0.0	-91.62	398.83	12.38	-79.24
CC(C)(C)N1C=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=N1	REAL300018579175	0	49	0.0	-86.11	386.05	10.47	-75.64
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(OCC(F)(F)F)C=C3)CC2)C=C1	REAL300018579176	0	47	0.0	-84.96	396.86	11.32	-73.64
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(OCC[NH+]4CCCC4)C=C3)CC2)C=C1	REAL300018579177	0	60	1.0	-115.74	463.79	13.56	-102.18
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC(Cl)=CC=C3OC(F)F)CC2)C=C1	REAL300018579178	0	44	0.0	-79.29	385.65	11.07	-68.22
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(C4=CC=CC(Cl)=C4)S3)CC2)C=C1	REAL300018579179	0	47	0.0	-79.74	411.03	13.93	-65.81
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CNN=C3C3=CC=C4OCOC4=C3)CC2)C=C1	REAL300018579180	0	50	0.0	-90.37	408.25	9.16	-81.21
COC1=CC=CC(C2=NNC=C2C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579181	0	51	0.0	-88.77	408.50	9.88	-78.89
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN=C(N4CCCC4)N=C3)CC2)C=C1	REAL300018579182	0	50	0.0	-86.76	398.12	10.76	-76.00
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(OCC4=CC=NC=C4)C=C3)CC2)C=C1	REAL300018579183	0	53	0.0	-86.80	436.41	12.29	-74.51
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC(OCC4=CC=CC=N4)=C3)CC2)C=C1	REAL300018579184	0	53	0.0	-84.50	430.49	12.23	-72.27
C[NH+](C)CCOC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579185	0	56	1.0	-114.56	434.12	12.33	-102.23
CC(C)C1=NN(C)C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579186	0	49	0.0	-86.81	388.49	10.28	-76.53
COCCOC1=CC=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579187	0	51	0.0	-86.04	408.26	10.14	-75.90
COC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1Cl	REAL300018579188	0	44	0.0	-87.79	371.98	10.49	-77.30
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CSC(C4=CC=CC=N4)=N3)CC2)C=C1	REAL300018579189	0	45	0.0	-75.76	391.70	9.89	-65.87
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC4=C(C=C3[N+](=O)[O-])OCCO4)CC2)C=C1	REAL300018579190	0	48	0.0	-90.19	395.42	10.50	-79.69
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579191	0	52	0.0	-82.99	407.18	12.23	-70.76
COC1=NC=C(Br)C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579192	0	43	0.0	-80.61	373.55	8.00	-72.61
COC1=NC=CC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579193	0	43	0.0	-82.98	349.05	7.42	-75.56
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(Br)C=N3)CC2)C=C1	REAL300018579194	0	39	0.0	-79.12	342.74	9.42	-69.70
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN=C(N4CCOCC4)S3)CC2)C=C1	REAL300018579195	0	49	0.0	-80.06	404.69	8.23	-71.83
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC4=NC=CC=C34)CC2)C=C1	REAL300018579196	0	45	0.0	-85.75	367.13	11.17	-74.58
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC(OCC(F)(F)F)=C3)CC2)C=C1	REAL300018579197	0	47	0.0	-88.04	394.20	11.34	-76.70
CC1=NC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)S1	REAL300018579198	0	39	0.0	-82.78	332.49	8.61	-74.17
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC4=C3OCCO4)CC2)C=C1	REAL300018579199	0	46	0.0	-78.91	369.38	9.83	-69.08
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC4=C3OCCCO4)CC2)C=C1	REAL300018579200	0	49	0.0	-79.65	387.78	10.70	-68.95
O=C([O-])C1=CC=C(C2(C[NH2+]C3CC(C4=CC=CC(Cl)=C4)C3)CC2)C=C1	REAL300018579201	0	47	0.0	-83.79	382.87	12.94	-70.85
O=C([O-])C1=CC=C(C2(C[NH2+]C3CC(C4=CC=CC=C4Cl)C3)CC2)C=C1	REAL300018579202	0	47	0.0	-84.18	380.65	12.83	-71.35
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN=C(C4=CC=CC=C4)N=C3)CC2)C=C1	REAL300018579203	0	48	0.0	-88.90	399.99	12.05	-76.85
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN=C(N4CCOCC4)N=C3)CC2)C=C1	REAL300018579204	0	51	0.0	-87.48	407.25	9.26	-78.22
CCCN1C2=CC=CC=C2N=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579205	0	52	0.0	-85.91	417.47	13.02	-72.89
CCCOC1=CC=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579206	0	50	0.0	-84.50	396.13	11.67	-72.83
CC(CN1C=NC=N1)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579207	0	42	0.0	-73.55	344.46	10.88	-62.67
C#CCCOC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579208	0	49	0.0	-83.59	404.57	12.18	-71.41
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC(C4=CC=CC=C4)=CS3)CC2)C=C1	REAL300018579209	0	47	0.0	-80.53	392.50	13.22	-67.31
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(F)C(C4=CC=CS4)=C3)CC2)C=C1	REAL300018579210	0	47	0.0	-91.01	399.98	13.42	-77.59
CC1=C2C=C(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)C=NC2=NN1	REAL300018579211	0	45	0.0	-97.13	374.09	9.44	-87.69
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC(OC4CCCC4)=C3)CC2)C=C1	REAL300018579212	0	54	0.0	-83.18	420.38	12.82	-70.36
CCC1=NC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)S1	REAL300018579213	0	42	0.0	-82.77	353.97	9.36	-73.41
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC=C3N3C=NC=N3)CC2)C=C1	REAL300018579214	0	46	0.0	-72.91	375.81	14.07	-58.84
CN1C=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C2=CC=CN=C2)=N1	REAL300018579215	0	49	0.0	-93.20	402.39	10.10	-83.10
CN1C=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C2=CC=NC=C2)=N1	REAL300018579216	0	49	0.0	-83.83	399.47	10.03	-73.80
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN=C4C=CC=CN34)CC2)C=C1	REAL300018579217	0	43	0.0	-90.90	353.29	11.08	-79.82
CN(C)C1=NC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)S1	REAL300018579218	0	44	0.0	-81.16	367.51	9.62	-71.54
CC(C)OC1=CC=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579219	0	50	0.0	-83.09	394.86	11.51	-71.58
CC1=CC=C(C2=NC(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)=CS2)C=C1	REAL300018579220	0	49	0.0	-74.71	417.69	12.43	-62.28
CC(C)C1=NC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CS1	REAL300018579221	0	45	0.0	-77.69	371.04	9.69	-68.00
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CSC(C4CC4)=N3)CC2)C=C1	REAL300018579222	0	43	0.0	-72.40	367.89	10.19	-62.21
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CSC(COC4=CC=CC=C4)=N3)CC2)C=C1	REAL300018579223	0	50	0.0	-80.89	419.70	10.96	-69.93
O=C([O-])C1=CC=C(C2(CNCC3=CSC(COC4=CC=CC=C4)=N3)CC2)C=C1	REAL300018579223	1	49	-1.0	-63.11	423.99	9.95	-53.16
CCC1=NC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CS1	REAL300018579224	0	42	0.0	-77.75	351.32	9.12	-68.63
CC(CCC1=CC=CC(F)=C1)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579225	0	49	0.0	-79.76	394.48	12.95	-66.81
CC1=CC=CC(CCC(C)[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579226	0	52	0.0	-77.28	409.47	13.54	-63.74
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579227	0	52	0.0	-80.18	426.80	13.87	-66.31
CC1=CC=C(CCC(C)[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579228	0	52	0.0	-77.29	408.99	13.55	-63.74
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCC(F)(F)CC3)CC2)C=C1	REAL300018579229	0	43	0.0	-83.01	341.13	10.26	-72.75
CC(C1=CC=CC=C1)N1CCC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300018579230	0	55	0.0	-74.83	426.85	11.49	-63.34
O=C([O-])C1=CC=C(C2(C[NH2+]C3CC[NH+](CC4CC4)CC3)CC2)C=C1	REAL300018579231	0	53	1.0	-135.85	393.04	12.10	-123.75
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCN(CC4CC4)CC3)CC2)C=C1	REAL300018579231	1	52	0.0	-75.20	395.16	9.79	-65.41
CC(C)(C)C1=NC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CS1	REAL300018579232	0	48	0.0	-71.94	398.14	10.51	-61.43
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CSC(C4=CSC=C4)=N3)CC2)C=C1	REAL300018579233	0	43	0.0	-74.34	387.32	10.69	-63.65
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(C4=CC=CC(F)=C4)S3)CC2)C=C1	REAL300018579234	0	47	0.0	-80.35	400.71	13.48	-66.87
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCN(C4=CC=C(F)C=C4F)CC3)CC2)C=C1	REAL300018579235	0	52	0.0	-79.24	407.73	11.12	-68.12
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC4=NC=CN=C4C=C3)CC2)C=C1	REAL300018579236	0	44	0.0	-88.34	362.49	9.05	-79.29
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC=C3OC3CCCC3)CC2)C=C1	REAL300018579237	0	54	0.0	-75.76	421.58	12.99	-62.77
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN4C=C(Cl)C=CC4=N3)CC2)C=C1	REAL300018579238	0	43	0.0	-75.82	375.14	11.97	-63.85
CC(C)(C)C1=NC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)S1	REAL300018579239	0	48	0.0	-78.44	398.29	10.74	-67.70
CC(C)C[NH+]1CCC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300018579240	0	55	1.0	-127.90	405.54	12.23	-115.67
CC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C(C)S1	REAL300018579241	0	43	0.0	-76.07	360.15	11.45	-64.62
CC1=CC=C(C2=CC=C(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)S2)C=C1	REAL300018579242	0	50	0.0	-79.36	420.27	14.38	-64.98
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC([N+](=O)[O-])=CC=C3OC(F)F)CC2)C=C1	REAL300018579243	0	46	0.0	-89.64	397.13	11.22	-78.42
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579244	0	44	0.0	-82.14	393.75	11.40	-70.74
C#CCOC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579245	0	46	0.0	-84.65	383.08	11.41	-73.24
CCOC1=C(OC)C=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1OC	REAL300018579246	0	55	0.0	-93.10	437.03	10.71	-82.39
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCN(CC4=CC=NC=C4)CC3)CC2)C=C1	REAL300018579247	0	54	0.0	-75.87	417.16	9.42	-66.45
CC(C)(C)[NH+]1CCC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300018579248	0	55	1.0	-129.52	391.46	11.27	-118.25
COCCCOC1=CC=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579249	0	54	0.0	-86.76	429.80	10.74	-76.02
COC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CC=C1SC	REAL300018579250	0	48	0.0	-86.74	395.36	10.98	-75.76
CCC(C)OC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CC=C1OC	REAL300018579251	0	57	0.0	-84.76	445.97	12.24	-72.52
C=C(C)COC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CC=C1OC	REAL300018579252	0	55	0.0	-87.08	439.37	12.11	-74.97
COC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1OCCC(C)C	REAL300018579253	0	60	0.0	-86.04	467.62	12.86	-73.18
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCN(CCN4CCOCC4)CC3)CC2)C=C1	REAL300018579254	0	61	0.0	-75.47	451.27	6.71	-68.76
CCOCC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CC=C1OC	REAL300018579255	0	54	0.0	-78.89	430.04	10.85	-68.04
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC(C4=CC=CC=C4)=NN3)CC2)C=C1	REAL300018579256	0	47	0.0	-87.43	390.43	10.85	-76.58
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579257	0	49	0.0	-83.76	409.23	11.87	-71.89
CC1=NN(C)C(OCC(F)(F)F)=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579258	0	50	0.0	-85.97	427.56	9.29	-76.68
CCCC(CC1=CC=CC=C1)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579259	0	52	0.0	-73.52	402.75	13.65	-59.87
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN(C4=CC=CC=C4)N=N3)CC2)C=C1	REAL300018579260	0	46	0.0	-89.04	383.93	10.75	-78.29
O=C([O-])C1=CC=C(C2(CNCC3=CN(C4=CC=CC=C4)N=N3)CC2)C=C1	REAL300018579260	1	45	-1.0	-66.31	380.47	9.46	-56.85
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NC(C4=CC=CC=C4)=CS3)CC2)C=C1	REAL300018579261	0	46	0.0	-86.38	386.43	11.42	-74.96
CCN1N=C(C)C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1C	REAL300018579262	0	49	0.0	-78.49	394.11	10.57	-67.92
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579263	0	52	0.0	-84.32	425.93	13.89	-70.43
C=CCOC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1Cl	REAL300018579264	0	48	0.0	-84.95	411.32	12.28	-72.67
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN=C(C4=CC=CC=C4)S3)CC2)C=C1	REAL300018579265	0	46	0.0	-84.54	390.82	11.68	-72.86
COCCC(CC1=CC=CC(F)=C1)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579266	0	53	0.0	-78.91	418.00	11.70	-67.21
CC(C)CCC1CCCC1[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579267	0	55	0.0	-73.52	404.38	13.22	-60.30
CCCCC1CCCC1[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579268	0	52	0.0	-73.18	386.58	12.68	-60.50
COC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C2OC(C)CC2=C1	REAL300018579269	0	52	0.0	-79.65	412.89	10.52	-69.13
CN1N=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C2=CC=CC=C21	REAL300018579270	0	46	0.0	-78.27	381.39	10.88	-67.39
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=C4C=CC=CC4=NN3)CC2)C=C1	REAL300018579271	0	43	0.0	-91.95	353.35	9.27	-82.68
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NNC4=CC=CC=C43)CC2)C=C1	REAL300018579271	1	43	0.0	-81.53	358.53	9.59	-71.94
CN(C)C1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1F	REAL300018579272	0	48	0.0	-88.20	387.52	10.18	-78.02
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NC=CN3CC(F)(F)F)CC2)C=C1	REAL300018579273	0	43	0.0	-74.96	368.14	10.50	-64.46
CC1CCCCC1[NH+]1CCC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300018579274	0	62	1.0	-137.58	429.77	13.36	-124.22
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579275	0	55	0.0	-80.20	422.44	14.56	-65.64
CC1(C)CC2=CC(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)=CC=C2O1	REAL300018579276	0	51	0.0	-82.08	408.44	12.16	-69.92
CC1=NSC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579277	0	39	0.0	-82.81	333.00	9.05	-73.76
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=COC(C4=CC=CC=C4)=N3)CC2)C=C1	REAL300018579278	0	46	0.0	-77.34	388.10	9.39	-67.95
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CSC(C4=CC=CS4)=N3)CC2)C=C1	REAL300018579279	0	43	0.0	-74.40	387.91	10.79	-63.61
CC(CC1=CSC=C1)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579280	0	43	0.0	-73.80	354.09	11.16	-62.64
O=C([O-])C1=CC=C(C2(C[NH2+]CC3CCCCCCC3)CC2)C=C1	REAL300018579281	0	52	0.0	-76.44	375.48	12.01	-64.43
CC1=CSC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300018579282	0	39	0.0	-83.07	329.85	8.38	-74.69
CC1=CC=CC(C2=NNC=C2C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579283	0	50	0.0	-87.68	405.77	11.23	-76.45
COC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CC(C(F)(F)F)=C1	REAL300018579284	0	47	0.0	-88.25	391.83	10.96	-77.29
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(Br)C=C3Cl)CC2)C=C1	REAL300018579285	0	40	0.0	-85.12	357.24	11.70	-73.42
CC(CSC(C)(C)C)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579286	0	49	0.0	-75.52	382.00	11.38	-64.14
CN(C)C1=NC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)N1C	REAL300018579287	0	48	0.0	-87.56	384.76	9.77	-77.79
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NC(C4=CC=CC=C4)=CN3)CC2)C=C1	REAL300018579288	0	47	0.0	-80.31	390.36	11.27	-69.04
CC(C)COC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579289	0	53	0.0	-81.97	418.89	12.36	-69.61
COCCOC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579290	0	51	0.0	-84.04	410.92	10.13	-73.91
COCC(CC(C)C)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579291	0	49	0.0	-68.56	373.93	9.76	-58.80
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579292	0	49	0.0	-77.22	383.96	13.25	-63.97
CC1(C)CCCC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300018579293	0	52	0.0	-73.31	386.01	12.14	-61.17
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(OC(F)F)C(Cl)=C3)CC2)C=C1	REAL300018579294	0	44	0.0	-84.70	386.31	11.04	-73.66
CC1=CC(N(C)C)=CC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579295	0	51	0.0	-79.84	389.41	11.67	-68.17
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C4CCCC4=C3)CC2)C=C1	REAL300018579296	0	47	0.0	-79.77	371.99	12.55	-67.22
CC1=CC=CC=C1CC(C)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579297	0	49	0.0	-80.04	382.68	12.59	-67.45
CC1=CC=CC(CC(C)[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579298	0	49	0.0	-79.81	382.33	12.62	-67.19
COC1=CC2=C(C=C1C[NH2+]CC1(C3=CC=C(C(=O)[O-])C=C3)CC1)OCO2	REAL300018579299	0	47	0.0	-78.83	385.55	8.98	-69.85
COC1=CC(Cl)=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1OC	REAL300018579300	0	48	0.0	-79.09	396.99	10.31	-68.78
COC1=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)SC=C1	REAL300018579301	0	41	0.0	-75.81	343.39	9.06	-66.75
CC(C)COC1=CC=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579302	0	53	0.0	-84.19	416.23	12.37	-71.82
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(F)C4=CC=CC=C34)CC2)C=C1	REAL300018579303	0	46	0.0	-88.99	372.33	12.82	-76.17
COC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1CN1C=CC=N1	REAL300018579304	0	54	0.0	-82.33	438.68	11.62	-70.71
O=C([O-])C1=CC=C(C2(C[NH2+]CCC3CCOCC3)CC2)C=C1	REAL300018579305	0	47	0.0	-81.78	359.22	9.20	-72.58
O=C([O-])C1=CC=C(C2(C[NH2+]CC3CCSCC3)CC2)C=C1	REAL300018579306	0	44	0.0	-80.16	351.40	10.82	-69.34
CC(C)COC1=CC=CC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579307	0	53	0.0	-77.02	417.61	12.51	-64.51
O=C([O-])C1=CC=C(C2(C[NH2+]CC3CCCCCC3)CC2)C=C1	REAL300018579308	0	49	0.0	-78.67	358.12	11.40	-67.27
CC1(C)CC2=CC=CC(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)=C2O1	REAL300018579309	0	51	0.0	-79.03	400.49	11.87	-67.16
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=C(Cl)C=NC=C3Cl)CC2)C=C1	REAL300018579310	0	39	0.0	-75.70	353.73	9.83	-65.87
O=C([O-])C1=CC=C(C2(CNCC3=C(Cl)C=NC=C3Cl)CC2)C=C1	REAL300018579310	1	38	-1.0	-52.34	351.01	8.69	-43.65
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NC4=C(CCCC4)S3)CC2)C=C1	REAL300018579311	0	46	0.0	-81.11	374.32	10.40	-70.71
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=NC=C3Br)CC2)C=C1	REAL300018579312	0	39	0.0	-85.47	334.96	9.41	-76.06
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=NC=C3Cl)CC2)C=C1	REAL300018579313	0	39	0.0	-86.09	331.36	9.32	-76.77
CC(C)(C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1)N1CCOCC1	REAL300018579314	0	52	0.0	-80.29	378.88	7.70	-72.59
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC(F)=CC(Br)=C3)CC2)C=C1	REAL300018579315	0	40	0.0	-86.52	354.16	11.32	-75.20
CCC([NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1)C1CCCC1	REAL300018579316	0	49	0.0	-74.73	362.16	11.47	-63.26
CC(CC1=CC=C(F)C=C1Cl)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579317	0	46	0.0	-82.91	386.40	12.54	-70.37
CN1C=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C2=CC=CC=C2)=N1	REAL300018579318	0	50	0.0	-86.63	401.66	11.89	-74.74
CCC1=NC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=N1	REAL300018579319	0	44	0.0	-86.42	363.78	9.35	-77.07
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC(N4C=CC=N4)=C3)CC2)C=C1	REAL300018579320	0	47	0.0	-84.37	389.44	12.12	-72.25
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(C(F)(F)F)C=C3[N+](=O)[O-])CC2)C=C1	REAL300018579321	0	45	0.0	-98.18	381.80	12.23	-85.95
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC4=CC=NC=C4C=C3)CC2)C=C1	REAL300018579322	0	45	0.0	-87.40	367.45	11.12	-76.28
CC1=C(Br)SC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579323	0	40	0.0	-77.81	362.94	11.40	-66.41
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC4=NNC=C43)CC2)C=C1	REAL300018579324	0	43	0.0	-91.92	349.39	9.35	-82.57
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC4=CNN=C43)CC2)C=C1	REAL300018579325	0	43	0.0	-80.54	349.55	9.33	-71.21
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN=C4CCCN34)CC2)C=C1	REAL300018579326	0	44	0.0	-89.14	349.28	10.23	-78.91
CS(=O)(=O)N1CCC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300018579327	0	48	0.0	-82.77	384.08	6.59	-76.18
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(F)C=N3)CC2)C=C1	REAL300018579328	0	39	0.0	-79.82	327.83	8.89	-70.93
CC1=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)SC=N1	REAL300018579329	0	39	0.0	-79.28	335.35	8.72	-70.56
COC1=CC(F)=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579330	0	44	0.0	-84.45	362.36	10.01	-74.44
CC(CC1=CN=CC=N1)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579331	0	44	0.0	-70.21	353.62	9.13	-61.08
CC(C)(C)C1=NC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=N1	REAL300018579332	0	50	0.0	-85.95	402.44	10.72	-75.23
COC1=CC=CC=C1N1CCC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300018579333	0	56	0.0	-79.08	426.05	10.67	-68.41
CC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(Cl)=C1	REAL300018579334	0	43	0.0	-80.66	357.36	11.76	-68.90
COC1=CC=C(OC(F)F)C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579335	0	48	0.0	-78.13	398.39	9.83	-68.30
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=C(Cl)C=CC=C3OC(F)F)CC2)C=C1	REAL300018579336	0	44	0.0	-73.23	378.41	10.68	-62.55
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C([N+](=O)[O-])C(Cl)=C3)CC2)C=C1	REAL300018579337	0	42	0.0	-98.41	367.12	11.68	-86.73
O=C([O-])C1=CC=C(C2(C[NH2+]CCC3=CC=CC(Cl)=C3)CC2)C=C1	REAL300018579338	0	43	0.0	-81.22	368.51	12.07	-69.15
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCCC3C3=CC=CC=C3)CC2)C=C1	REAL300018579339	0	50	0.0	-73.02	383.49	13.44	-59.58
CC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CC=C1OC1=CC=CN=C1	REAL300018579340	0	53	0.0	-84.80	431.87	12.50	-72.30
CC1=CC=C(C2=NC=C(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)S2)C=C1	REAL300018579341	0	49	0.0	-84.45	412.21	12.35	-72.10
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC(Cl)=CC4=CC=CN=C43)CC2)C=C1	REAL300018579342	0	45	0.0	-73.67	387.96	12.00	-61.67
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=C(Cl)C=CC4=CC=CN=C43)CC2)C=C1	REAL300018579343	0	45	0.0	-70.09	380.22	11.56	-58.53
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(F)C4=CC=CN=C34)CC2)C=C1	REAL300018579344	0	45	0.0	-74.26	376.46	11.48	-62.78
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC(F)=CC4=CC=CN=C43)CC2)C=C1	REAL300018579345	0	45	0.0	-74.92	377.66	11.56	-63.36
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(Cl)C4=CC=CN=C34)CC2)C=C1	REAL300018579346	0	45	0.0	-73.33	385.30	11.86	-61.47
CS(=O)C1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579347	0	45	0.0	-88.52	382.48	9.38	-79.14
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C([N+](=O)[O-])C=C3Cl)CC2)C=C1	REAL300018579348	0	42	0.0	-96.63	364.17	11.76	-84.87
CC(C)CCN1C=CC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579349	0	53	0.0	-81.91	417.63	13.18	-68.73
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(C4=C(F)C=CC=C4F)O3)CC2)C=C1	REAL300018579350	0	47	0.0	-79.77	406.18	13.02	-66.75
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)O1	REAL300018579351	0	50	0.0	-78.93	418.60	13.60	-65.33
CCC1=CC=C(C2=CC=C(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)O2)C=C1	REAL300018579352	0	53	0.0	-83.29	426.40	13.99	-69.30
COC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(OC(F)F)=C1	REAL300018579353	0	48	0.0	-86.84	390.63	9.57	-77.27
CCC1CC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CCO1	REAL300018579354	0	47	0.0	-74.56	362.81	9.36	-65.20
CC(C)C1CC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CCO1	REAL300018579355	0	50	0.0	-74.76	378.64	9.95	-64.81
CCN1C=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C2=CC=CC=C2)=N1	REAL300018579356	0	53	0.0	-86.60	423.18	12.75	-73.85
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C4CCCCC4=C3)CC2)C=C1	REAL300018579357	0	50	0.0	-79.04	389.15	13.13	-65.91
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCC(C4CCCCC4)CC3)CC2)C=C1	REAL300018579358	0	59	0.0	-76.71	422.23	13.65	-63.06
CC(C)CC(C)CC(C)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579359	0	54	0.0	-75.11	397.22	11.97	-63.14
CC1=CC=C(C(C)C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579360	0	49	0.0	-73.14	386.52	12.86	-60.28
COC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1C(C)(C)C	REAL300018579361	0	56	0.0	-81.54	427.12	12.62	-68.92
COCC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)O1	REAL300018579362	0	44	0.0	-83.50	359.59	8.66	-74.84
CC(C)(C)OC1=CC=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579363	0	53	0.0	-81.05	405.28	11.81	-69.24
CC(C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1)C1CCCCC1	REAL300018579364	0	52	0.0	-78.02	381.78	12.08	-65.94
NS(=O)(=O)C1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579365	0	45	0.0	-94.40	380.17	5.59	-88.81
CCC(CC)(CC)C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579366	0	51	0.0	-75.71	364.32	11.14	-64.57
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCC4=CC=CC(Cl)=C4C3)CC2)C=C1	REAL300018579367	0	47	0.0	-72.94	381.80	12.78	-60.16
CCOC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C)=C1	REAL300018579368	0	50	0.0	-84.62	389.42	11.50	-73.12
COC1=CC(C)=CC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579369	0	47	0.0	-78.00	372.84	10.67	-67.33
O=C([O-])C1=CC=C(C2(C[NH2+]CC3CCC4=CC=CC=C4C3)CC2)C=C1	REAL300018579370	0	50	0.0	-79.17	390.56	13.36	-65.81
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579371	0	42	0.0	-86.64	364.93	9.73	-76.91
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCC(C4=CC=C(F)C=C4)C3)CC2)C=C1	REAL300018579372	0	50	0.0	-81.43	393.10	13.05	-68.38
CC1=NC(C)=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)O1	REAL300018579373	0	42	0.0	-85.75	340.39	6.77	-78.98
COCC1=CSC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579374	0	44	0.0	-76.79	376.55	9.75	-67.04
CCCC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)S1	REAL300018579375	0	46	0.0	-76.59	381.54	12.10	-64.49
CC(C)N1C=CN=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579376	0	46	0.0	-82.16	371.88	10.73	-71.43
CC1=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=CC=C1[N+](=O)[O-]	REAL300018579377	0	45	0.0	-88.07	371.73	12.20	-75.87
CC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CC=C1Br	REAL300018579378	0	43	0.0	-84.13	365.93	11.82	-72.31
COC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CC=C1Cl	REAL300018579379	0	44	0.0	-87.48	371.99	10.49	-76.99
CC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CS1	REAL300018579380	0	40	0.0	-79.25	338.31	10.39	-68.86
COC1=CC=CC(C)=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579381	0	47	0.0	-75.37	371.62	10.52	-64.85
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=C4OC=CC4=CC=C3)CC2)C=C1	REAL300018579382	0	43	0.0	-82.86	350.62	10.97	-71.89
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NN(C4=CC=CC=C4)C=C3)CC2)C=C1	REAL300018579383	0	47	0.0	-81.15	389.92	12.05	-69.10
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN=C(C(F)(F)F)S3)CC2)C=C1	REAL300018579384	0	39	0.0	-90.71	351.86	9.06	-81.65
CCC1=NN(C)C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579385	0	46	0.0	-87.09	367.21	9.76	-77.33
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NN4CCCCC4=C3)CC2)C=C1	REAL300018579386	0	47	0.0	-72.99	376.04	10.30	-62.69
CCC1=CC=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579387	0	46	0.0	-82.10	366.16	12.08	-70.02
COC1=NC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)S1	REAL300018579388	0	40	0.0	-84.46	343.30	6.26	-78.20
O=C([O-])C1=CC=C(C2(C[NH2+]C3CC4=CC=C(Cl)C=C4C3)CC2)C=C1	REAL300018579389	0	44	0.0	-82.09	364.96	12.21	-69.88
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC4=C(C=N3)OCCO4)CC2)C=C1	REAL300018579390	0	45	0.0	-77.18	370.87	8.31	-68.87
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN=C4C=CC(Cl)=CN34)CC2)C=C1	REAL300018579391	0	43	0.0	-83.04	374.59	11.87	-71.17
CC1=CC=CN2C(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)=CN=C12	REAL300018579392	0	46	0.0	-90.58	374.74	11.67	-78.91
CCN1N=CN=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579393	0	42	0.0	-87.91	349.00	10.04	-77.87
CCN1N=CN=C1CNCC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579393	1	41	-1.0	-60.83	341.96	8.59	-52.24
CN1C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CN=C1Cl	REAL300018579394	0	40	0.0	-90.76	342.79	9.51	-81.25
CN1C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CN=C1Br	REAL300018579395	0	40	0.0	-90.73	347.09	9.53	-81.20
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN(C4=CC=C(F)C=C4)N=N3)CC2)C=C1	REAL300018579396	0	46	0.0	-81.86	390.76	10.86	-71.00
O=C([O-])C1=CC=C(C2(CNCC3=CN(C4=CC=C(F)C=C4)N=N3)CC2)C=C1	REAL300018579396	1	45	-1.0	-64.79	386.88	9.53	-55.26
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC(C(F)(F)F)=NN3)CC2)C=C1	REAL300018579397	0	40	0.0	-88.69	352.09	8.26	-80.43
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC4=C(F)C=CC=C4N3)CC2)C=C1	REAL300018579398	0	44	0.0	-88.39	361.66	10.66	-77.73
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC4=CC=C(F)C=C4N3)CC2)C=C1	REAL300018579399	0	44	0.0	-90.84	361.57	10.66	-80.18
CCOC1=CC=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300018579400	0	46	0.0	-76.26	380.47	8.55	-67.71
CC1=C(Cl)C=CC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579401	0	43	0.0	-84.10	355.94	11.63	-72.47
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC4=CC=NC=C4S3)CC2)C=C1	REAL300018579402	0	42	0.0	-82.06	363.56	10.72	-71.34
CC1=CC=CC2=NC=C(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)N21	REAL300018579403	0	46	0.0	-89.27	363.80	11.46	-77.81
CC(CCC1=NNC2=CC=CC=C21)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579404	0	52	0.0	-81.75	410.15	11.34	-70.41
CCC([NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1)C1CC1(C)C	REAL300018579405	0	49	0.0	-70.88	361.59	11.26	-59.62
C=CCCCCCC(C)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579406	0	52	0.0	-75.22	400.49	12.61	-62.61
C=CCCCCC(C)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579407	0	49	0.0	-75.08	378.99	11.83	-63.25
CC1=CC(Cl)=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579408	0	43	0.0	-86.75	361.41	11.81	-74.94
COCC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579409	0	47	0.0	-81.87	385.33	10.51	-71.36
COCC(CC(C)(C)C)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579410	0	52	0.0	-68.87	388.13	10.42	-58.45
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC4=CC=CC(F)=C4N=C3)CC2)C=C1	REAL300018579411	0	45	0.0	-86.87	378.44	11.36	-75.51
CC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CC2=CC=CN=C12	REAL300018579412	0	48	0.0	-91.64	384.51	11.84	-79.80
CC(C)C1CCCC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300018579413	0	52	0.0	-75.52	379.32	12.06	-63.46
CC1=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)SN=N1	REAL300018579414	0	38	0.0	-92.72	322.42	7.81	-84.91
CCCOC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1C	REAL300018579415	0	53	0.0	-82.42	419.38	12.41	-70.01
COC1=C(C)C=NC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1C	REAL300018579416	0	49	0.0	-77.91	393.91	9.77	-68.14
COC1=CC2=CC=CC=C2C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579417	0	50	0.0	-80.01	400.33	12.28	-67.73
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCCCC34CCCC4)CC2)C=C1	REAL300018579418	0	53	0.0	-73.07	381.00	12.45	-60.62
CCC1CCCC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300018579419	0	49	0.0	-73.59	364.51	11.28	-62.31
CS(=O)(=O)C1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)S1	REAL300018579420	0	43	0.0	-90.33	379.54	7.32	-83.01
NC1=C(F)C=CC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579421	0	42	0.0	-84.06	342.49	8.76	-75.30
CC1CC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CCN1CC1=CC=CC=C1	REAL300018579422	0	58	0.0	-77.60	440.57	11.97	-65.63
CC1CC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300018579422	1	59	1.0	-142.80	427.45	13.61	-129.19
CC1CC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC[N@H+]1CC1=CC=CC=C1	REAL300018579422	1	59	1.0	-133.39	435.46	13.70	-119.69
CCC(C)CN(C)C1=CC=C(F)C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579423	0	60	0.0	-72.18	457.96	14.19	-57.99
CCCCCN(C)C1=CC=C(F)C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579424	0	60	0.0	-74.98	473.46	14.03	-60.95
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(C(F)F)C=C3)CC2)C=C1	REAL300018579425	0	43	0.0	-86.65	364.43	11.71	-74.94
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC4=CC(Cl)=CN=C4O3)CC2)C=C1	REAL300018579426	0	42	0.0	-89.11	370.44	8.90	-80.21
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC4=C3CCC4)CC2)C=C1	REAL300018579427	0	47	0.0	-76.63	375.24	12.74	-63.89
CN1C=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C([N+](=O)[O-])=N1	REAL300018579428	0	42	0.0	-100.40	351.40	10.03	-90.37
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NC(Cl)=CS3)CC2)C=C1	REAL300018579429	0	36	0.0	-88.21	325.04	8.21	-80.00
O=C([O-])C1=CC=C(C2(CNCC3=NC(Cl)=CS3)CC2)C=C1	REAL300018579429	1	35	-1.0	-51.90	330.26	6.97	-44.93
COC1=NSC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579430	0	40	0.0	-84.18	348.34	6.84	-77.34
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NC=CC4=CC=CC=C43)CC2)C=C1	REAL300018579431	0	45	0.0	-80.38	369.18	11.25	-69.13
COC1=CC=CC(Cl)=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579432	0	44	0.0	-71.52	368.66	10.41	-61.11
CC1=NC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)N1C1=CC=CC=C1	REAL300018579433	0	50	0.0	-80.12	405.49	12.92	-67.20
CCCN1N=C(C)C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1C	REAL300018579434	0	52	0.0	-81.62	416.64	11.36	-70.26
CCN(CC)C1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1F	REAL300018579435	0	54	0.0	-83.26	427.68	11.84	-71.42
CCOC1CC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C12CCCC2	REAL300018579436	0	54	0.0	-73.99	413.22	11.91	-62.08
COC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C(SC)C=C1OC	REAL300018579437	0	52	0.0	-80.56	420.87	10.78	-69.78
CN(C)C1=CC=C(N2CCC([NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)CC2)C=C1	REAL300018579438	0	60	0.0	-79.25	451.14	11.47	-67.78
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579439	0	51	0.0	-76.35	406.55	13.31	-63.04
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCCC34CCCC4)CC2)C=C1	REAL300018579440	0	50	0.0	-74.17	364.09	12.12	-62.05
CCCC(C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1)C1=CC=CC=C1	REAL300018579441	0	52	0.0	-82.33	402.48	13.28	-69.05
CC1CC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC(C2=CC=CC=C2)C1	REAL300018579442	0	56	0.0	-78.97	407.48	14.64	-64.33
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN=C(C4CC4)O3)CC2)C=C1	REAL300018579443	0	43	0.0	-80.47	360.16	8.27	-72.20
CC(C)OC1=CC=C(F)C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579444	0	50	0.0	-73.99	405.97	11.94	-62.05
CC(C)(C)C1CC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300018579445	0	49	0.0	-75.23	370.88	11.29	-63.94
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NC4=CC=C(F)C=C4S3)CC2)C=C1	REAL300018579446	0	42	0.0	-85.42	363.87	10.18	-75.24
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC(F)=CC=C3OC(F)F)CC2)C=C1	REAL300018579447	0	44	0.0	-80.40	375.32	10.63	-69.77
COC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CC2=CC=CC=C21	REAL300018579448	0	50	0.0	-87.43	397.75	12.25	-75.18
CCOC1=CN=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579449	0	46	0.0	-84.96	372.74	9.04	-75.92
CCOC1=CC(F)=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579450	0	47	0.0	-84.92	384.22	10.93	-73.99
COC1=CC=C(C(C)C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579451	0	50	0.0	-75.88	394.59	11.48	-64.40
CN1N=C(C2CC2)C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579452	0	47	0.0	-84.83	383.35	10.57	-74.26
O=C([O-])C1=CC=C(C2(C[NH2+]C3CC[N@@H+]4CCCC4C3)CC2)C=C1	REAL300018579453	0	50	1.0	-126.92	372.22	11.27	-115.65
O=C([O-])C1=CC=C(C2(C[NH2+]C3CC[N@H+]4CCCC4C3)CC2)C=C1	REAL300018579453	1	50	1.0	-122.21	364.23	11.38	-110.83
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCC4(CCCCC4)CC3)CC2)C=C1	REAL300018579454	0	56	0.0	-78.84	390.44	12.52	-66.32
CC([NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1)C(C)C1=CC=CC=C1	REAL300018579455	0	49	0.0	-77.51	380.77	12.42	-65.09
O=C([O-])C1=CC=C(C2(C[NH2+]C3CC4=C(C3)C3=CC=CC=C3N4)CC2)C=C1	REAL300018579456	0	48	0.0	-84.11	384.21	11.85	-72.26
CC1CN(CC2=CC=CC=C2)CC1[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579457	0	55	0.0	-74.84	425.43	10.82	-64.02
COC1=CC=CC2=C(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)C=CC=C12	REAL300018579458	0	50	0.0	-85.54	395.87	12.13	-73.41
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=NN3CC3CC3)CC2)C=C1	REAL300018579459	0	47	0.0	-83.05	380.52	11.02	-72.03
CC(CCC1=CC=CN=C1)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579460	0	48	0.0	-80.45	382.91	11.09	-69.36
CC(C)C1=CC=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579461	0	49	0.0	-78.84	386.67	12.56	-66.28
NS(=O)(=O)C1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)O1	REAL300018579462	0	42	0.0	-88.12	368.86	4.09	-84.03
O=C([O-])C1=CC=C(C2(C[NH2+]C3CC=C(C4=CC=C(F)C=C4)CC3)CC2)C=C1	REAL300018579463	0	51	0.0	-80.98	405.26	13.66	-67.32
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCC4(CCOCC4)CC3)CC2)C=C1	REAL300018579464	0	54	0.0	-76.86	389.80	10.26	-66.60
COC1=CN=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1C	REAL300018579465	0	46	0.0	-84.29	365.06	8.80	-75.49
NC1=C(Cl)C=CC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579466	0	42	0.0	-82.62	351.40	9.24	-73.38
O=C([O-])C1=CC=C(C2(C[NH2+]CCC3=CC=C(F)C=C3Cl)CC2)C=C1	REAL300018579467	0	43	0.0	-79.89	371.93	12.03	-67.86
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC4=CN=CC=C4O3)CC2)C=C1	REAL300018579468	0	42	0.0	-84.39	355.31	9.65	-74.74
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(C(F)(F)F)S3)CC2)C=C1	REAL300018579469	0	40	0.0	-83.87	357.32	10.94	-72.93
CC1=C2C=C(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)NC2=CC=C1	REAL300018579470	0	47	0.0	-87.70	376.11	11.23	-76.47
CCOC1CCC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300018579471	0	50	0.0	-75.81	383.54	10.35	-65.46
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CSC(C(F)(F)F)=C3)CC2)C=C1	REAL300018579472	0	40	0.0	-84.58	357.06	10.78	-73.80
CCCOC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C)=C1	REAL300018579473	0	53	0.0	-79.69	419.10	12.61	-67.08
COC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1OC1CC1	REAL300018579474	0	52	0.0	-89.76	413.43	11.52	-78.24
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCC4(CCCC4)CC3)CC2)C=C1	REAL300018579475	0	53	0.0	-70.75	386.87	12.59	-58.16
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(C(F)F)N=C3)CC2)C=C1	REAL300018579476	0	42	0.0	-91.00	351.29	9.76	-81.24
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCC4=CC=CC=C4CC3)CC2)C=C1	REAL300018579477	0	50	0.0	-73.35	382.09	12.88	-60.47
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NC=C(Br)S3)CC2)C=C1	REAL300018579478	0	36	0.0	-85.78	329.75	8.52	-77.26
O=C([O-])C1=CC=C(C2(CNCC3=NC=C(Br)S3)CC2)C=C1	REAL300018579478	1	35	-1.0	-51.90	334.98	7.28	-44.62
CCC1(C)CCC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300018579479	0	52	0.0	-73.39	377.93	11.52	-61.87
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCCC4=CC=CC=C4C3)CC2)C=C1	REAL300018579480	0	50	0.0	-77.03	379.98	12.71	-64.32
CN1C=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C(F)F)=N1	REAL300018579481	0	43	0.0	-87.78	353.42	9.30	-78.48
CC([NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1)C1CCCCCC1	REAL300018579482	0	52	0.0	-73.90	375.85	12.00	-61.90
CC([NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018579483	0	52	0.0	-78.12	408.42	13.03	-65.09
CCC1(CC)CCC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300018579484	0	55	0.0	-72.73	392.14	12.03	-60.70
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC4=C3CCOC4)CC2)C=C1	REAL300018579485	0	48	0.0	-81.43	378.21	10.93	-70.50
O=C([O-])C1=CC=C(C2(C[NH2+]CC3CC3C3=CC=C(F)C=C3)CC2)C=C1	REAL300018579486	0	47	0.0	-78.96	381.05	12.70	-66.26
CC(CC1=COC2=CC=CC=C12)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579487	0	49	0.0	-84.55	394.48	12.44	-72.11
NS(=O)(=O)C1=CC=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579488	0	45	0.0	-97.75	377.45	5.60	-92.15
CCCN1N=CC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579489	0	46	0.0	-87.92	362.49	9.92	-78.00
CC1=CC=C2C=C(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)NC2=C1	REAL300018579490	0	47	0.0	-88.19	376.53	11.25	-76.94
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=C4CCCN4N=C3)CC2)C=C1	REAL300018579491	0	44	0.0	-82.31	357.50	9.52	-72.79
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NN4CCCC4=C3)CC2)C=C1	REAL300018579492	0	44	0.0	-74.09	357.98	9.48	-64.61
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NC=C(C(F)(F)F)S3)CC2)C=C1	REAL300018579493	0	39	0.0	-88.65	348.62	8.96	-79.69
O=C([O-])C1=CC=C(C2(CNCC3=NC=C(C(F)(F)F)S3)CC2)C=C1	REAL300018579493	1	38	-1.0	-52.60	354.13	7.72	-44.88
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC(F)=C3OC(F)F)CC2)C=C1	REAL300018579494	0	44	0.0	-76.07	375.23	10.65	-65.42
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579495	0	48	0.0	-89.62	385.75	12.29	-77.33
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCCCC(C4=CC=CC=C4)C3)CC2)C=C1	REAL300018579496	0	56	0.0	-76.63	416.27	13.94	-62.69
CC(C)C1CCC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300018579497	0	49	0.0	-75.16	366.95	11.29	-63.87
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC4=CC=CN=C4O3)CC2)C=C1	REAL300018579498	0	42	0.0	-84.90	349.10	8.11	-76.79
CC1=CC(C)=CC(C2=CC=C(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)C=C2)=C1	REAL300018579499	0	56	0.0	-82.93	447.29	15.52	-67.41
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCCC3C3=CC=C(Cl)C=C3)CC2)C=C1	REAL300018579500	0	50	0.0	-77.26	400.35	13.94	-63.32
CC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CC=C1N1C=NC=N1	REAL300018579501	0	49	0.0	-92.02	400.53	14.19	-77.83
CC1CCCC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300018579502	0	49	0.0	-69.54	361.82	11.31	-58.23
CCC1CCCC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300018579503	0	52	0.0	-74.66	378.72	11.80	-62.86
CC1(C)CCCC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300018579504	0	52	0.0	-70.24	378.34	11.70	-58.54
CC(C)(C)C1CCCC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300018579505	0	58	0.0	-69.67	411.31	12.78	-56.89
CC1CC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC[N@@H+]1C	REAL300018579506	0	49	1.0	-130.96	358.45	10.15	-120.81
CC1CC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC[N@H+]1C	REAL300018579506	1	49	1.0	-133.70	358.01	10.08	-123.62
CC1CC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CCN1C	REAL300018579506	1	48	0.0	-75.07	356.66	7.89	-67.18
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC4=CC(F)=CC=C4O3)CC2)C=C1	REAL300018579507	0	43	0.0	-83.99	365.32	11.52	-72.47
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(OCC(F)F)C=C3)CC2)C=C1	REAL300018579508	0	47	0.0	-86.03	390.30	11.18	-74.85
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC4=C(C=C3OC(F)F)OCO4)CC2)C=C1	REAL300018579509	0	47	0.0	-85.18	395.36	9.27	-75.91
COC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(Br)=C1	REAL300018579510	0	44	0.0	-83.82	369.01	10.49	-73.33
COCC1=CC=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579511	0	47	0.0	-83.08	378.34	10.37	-72.71
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579512	0	50	0.0	-91.04	419.24	12.92	-78.12
CN(C)CC1=NC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CS1	REAL300018579513	0	47	0.0	-72.57	392.65	7.46	-65.11
CN(C)CC1=NC(CNCC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CS1	REAL300018579513	1	46	-1.0	-57.97	388.77	6.12	-51.85
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(SC4=CC=CC=C4)C=C3)CC2)C=C1	REAL300018579514	0	51	0.0	-86.91	426.53	14.73	-72.18
CC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C(OC(F)F)C=C1C	REAL300018579515	0	50	0.0	-80.29	403.43	11.49	-68.80
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579516	0	57	0.0	-82.49	421.64	11.84	-70.65
CC1=CC=C(CC[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579517	0	46	0.0	-79.83	373.19	12.23	-67.60
CCCCC(C)C(C)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579518	0	51	0.0	-75.05	381.22	11.65	-63.40
COC1=CC(C)=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1OC	REAL300018579519	0	51	0.0	-83.11	404.56	10.73	-72.38
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC=C3C3CC3)CC2)C=C1	REAL300018579520	0	47	0.0	-79.93	368.82	12.65	-67.28
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC(Cl)=CC(Cl)=C3[N+](=O)[O-])CC2)C=C1	REAL300018579521	0	42	0.0	-90.67	382.20	12.56	-78.11
CC1=C(Br)C=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)S1	REAL300018579522	0	40	0.0	-77.62	362.99	11.42	-66.20
O=C([O-])C1=CC=C(C2(C[NH2+]CCC3=CC=C(F)C=C3F)CC2)C=C1	REAL300018579523	0	43	0.0	-80.36	363.65	11.66	-68.70
CC1=CC(CC[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CC(C)=C1	REAL300018579524	0	49	0.0	-80.17	390.11	12.75	-67.42
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CNN=C3C3=CC=CC(Cl)=C3)CC2)C=C1	REAL300018579525	0	47	0.0	-91.05	395.36	11.09	-79.96
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCCCC3C3=CC=CC=C3Cl)CC2)C=C1	REAL300018579526	0	53	0.0	-73.82	418.95	13.97	-59.85
COC1=CC=C(CC(C)[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C)=C1OC	REAL300018579527	0	57	0.0	-87.67	441.74	11.86	-75.81
COC1=CC=C(N2C=C(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)C=N2)C=C1	REAL300018579528	0	51	0.0	-92.33	411.59	11.15	-81.18
CC(CCC1=CSC=C1)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579529	0	46	0.0	-77.51	378.06	11.81	-65.70
COCCC1=CC=C(OCC(C)[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579530	0	57	0.0	-78.22	451.19	11.62	-66.60
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579531	0	50	0.0	-92.08	414.62	13.09	-78.99
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=C(F)C=NC=C3Br)CC2)C=C1	REAL300018579532	0	39	0.0	-78.70	341.97	9.40	-69.30
O=C([O-])C1=CC=C(C2(CNCC3=C(F)C=NC=C3Br)CC2)C=C1	REAL300018579532	1	38	-1.0	-52.11	348.16	8.48	-43.63
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCCC(C4=CC=C(Cl)C=C4)C3)CC2)C=C1	REAL300018579533	0	53	0.0	-77.78	417.36	14.32	-63.46
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CNN=C3C3=CSC=C3)CC2)C=C1	REAL300018579534	0	44	0.0	-86.19	377.79	9.78	-76.41
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC(C4=CC=CC=N4)=NN3)CC2)C=C1	REAL300018579535	0	46	0.0	-90.17	382.64	8.88	-81.29
CC(CC1=CN(C)N=C1)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579536	0	46	0.0	-75.50	363.97	9.70	-65.80
CN1N=CC2=CC(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)=CN=C21	REAL300018579537	0	45	0.0	-96.40	367.58	9.78	-86.62
CC(CCC1=CC=C(F)C=C1F)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579538	0	49	0.0	-76.73	399.66	12.98	-63.75
CC(C)SC1=CC=CC(Cl)=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579539	0	50	0.0	-68.39	415.80	13.34	-55.05
C[N@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579540	0	61	1.0	-134.87	445.12	14.56	-120.31
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579540	1	61	1.0	-136.57	447.62	14.69	-121.88
CN(CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579540	1	60	0.0	-76.78	452.54	12.83	-63.95
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579541	0	52	0.0	-86.49	422.13	13.74	-72.75
COCC(CC1CCOCC1)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579542	0	54	0.0	-79.43	408.67	9.10	-70.33
CN1C=C(CCC[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=N1	REAL300018579543	0	46	0.0	-78.96	374.93	10.22	-68.74
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCCC3C3=CC=CC=C3Cl)CC2)C=C1	REAL300018579544	0	50	0.0	-77.00	398.23	13.32	-63.68
CN1CCN(C2=NC=C(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)C=N2)CC1	REAL300018579545	0	55	0.0	-88.80	433.64	9.07	-79.73
C[NH+]1CCN(C2=NC=C(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)C=N2)CC1	REAL300018579545	1	56	1.0	-112.10	435.37	11.54	-100.56
O=C([O-])C1=CC=C(C2(C[NH2+]C3CC=C(C4=CC=C(Cl)C=C4)CC3)CC2)C=C1	REAL300018579546	0	51	0.0	-80.16	415.58	14.11	-66.05
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=C(C4CC4)N(C4=CC=CC=C4)N=N3)CC2)C=C1	REAL300018579547	0	53	0.0	-84.78	429.65	12.43	-72.35
O=C([O-])C1=CC=C(C2(CNCC3=C(C4CC4)N(C4=CC=CC=C4)N=N3)CC2)C=C1	REAL300018579547	1	52	-1.0	-67.04	427.68	11.17	-55.87
CC1CCC2=C(C1)SC(C[NH2+]CC1(C3=CC=C(C(=O)[O-])C=C3)CC1)=N2	REAL300018579548	0	49	0.0	-80.95	395.10	11.01	-69.94
CCC1=CN=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)S1	REAL300018579549	0	42	0.0	-82.54	351.46	9.37	-73.17
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(F)N=C3)CC2)C=C1	REAL300018579550	0	39	0.0	-94.94	324.53	8.81	-86.13
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC=C3N3CCCCC3)CC2)C=C1	REAL300018579551	0	55	0.0	-73.64	425.48	13.02	-60.62
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCC4COCCC4C3)CC2)C=C1	REAL300018579552	0	51	0.0	-79.30	378.43	9.95	-69.35
CC1(C)CC2(CC([NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)C2)CO1	REAL300018579553	0	51	0.0	-80.90	389.97	10.18	-70.72
CC1CC2(CC([NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)C2)CO1	REAL300018579554	0	48	0.0	-79.74	369.40	9.54	-70.20
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCOC4=CC=CC=C4C3)CC2)C=C1	REAL300018579555	0	48	0.0	-79.39	371.41	10.89	-68.50
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCCC4=C(C=CS4)C3)CC2)C=C1	REAL300018579556	0	47	0.0	-77.64	372.59	11.88	-65.76
CN1C=NC2=CC=CC(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)=C21	REAL300018579557	0	46	0.0	-88.06	363.70	11.88	-76.18
COC1=CC=C(C)C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579558	0	47	0.0	-77.99	375.30	10.83	-67.16
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NOC(C4CCC4)=C3)CC2)C=C1	REAL300018579559	0	46	0.0	-79.75	368.42	10.90	-68.85
O=C([O-])C1=CC=C(C2(CNCC3=NOC(C4CCC4)=C3)CC2)C=C1	REAL300018579559	1	45	-1.0	-58.59	373.63	9.66	-48.93
CC1(C2=CC(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)=NO2)CC1	REAL300018579560	0	46	0.0	-79.95	370.86	10.80	-69.15
CC1(C2=CC(CNCC3(C4=CC=C(C(=O)[O-])C=C4)CC3)=NO2)CC1	REAL300018579560	1	45	-1.0	-58.85	375.14	9.79	-49.06
CCC1=CC=CC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579561	0	46	0.0	-75.67	364.88	12.25	-63.42
CC1=CC(F)=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579562	0	43	0.0	-88.06	351.09	11.38	-76.68
CC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C)=C1C	REAL300018579563	0	49	0.0	-77.93	376.08	12.37	-65.56
CC(C)(C)C1=CC=CC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579564	0	52	0.0	-71.73	381.24	13.36	-58.37
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN=C4CCCCCN34)CC2)C=C1	REAL300018579565	0	50	0.0	-90.00	379.35	11.04	-78.96
COC1=CC=C2SC(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)=CC2=C1	REAL300018579566	0	47	0.0	-79.91	398.38	11.79	-68.12
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CON=C3C3CC3)CC2)C=C1	REAL300018579567	0	43	0.0	-85.54	359.58	10.57	-74.97
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC(C4=CC=CC=C4)=NO3)CC2)C=C1	REAL300018579568	0	46	0.0	-85.68	386.40	12.12	-73.56
CCN1CCC2=CC(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)=CC=C21	REAL300018579569	0	52	0.0	-84.41	402.58	11.27	-73.14
CC1(C)CC2(CO1)CCC([NH2+]CC1(C3=CC=C(C(=O)[O-])C=C3)CC1)CC2	REAL300018579570	0	57	0.0	-81.26	410.67	10.92	-70.34
CSC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1Cl	REAL300018579571	0	44	0.0	-88.35	381.68	12.10	-76.25
CC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CC=C1C1CC1	REAL300018579572	0	50	0.0	-79.49	392.88	13.26	-66.23
COC1=CC=CC2=C1CCCC([NH2+]CC1(C3=CC=C(C(=O)[O-])C=C3)CC1)C2	REAL300018579573	0	54	0.0	-79.55	407.95	12.09	-67.46
CCOC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CC=N1	REAL300018579574	0	46	0.0	-87.63	375.39	8.28	-79.35
CC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1C1CC1	REAL300018579575	0	50	0.0	-82.50	389.71	13.27	-69.23
CC1=NN(C2=CC=C(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)C(C)=C2)C=C1	REAL300018579576	0	53	0.0	-88.57	426.56	13.37	-75.20
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(C(F)(F)C(F)(F)F)C=C3)CC2)C=C1	REAL300018579577	0	46	0.0	-87.68	397.14	12.51	-75.17
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579578	0	50	0.0	-91.84	413.62	12.96	-78.88
CC1=NN(C2=CC=C(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)C=C2)C=C1Cl	REAL300018579579	0	50	0.0	-90.46	427.18	13.07	-77.39
CC(C)CC1CCCC1[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579580	0	52	0.0	-74.74	387.80	12.06	-62.68
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN=C(C4CCOCC4)O3)CC2)C=C1	REAL300018579581	0	50	0.0	-82.49	403.72	7.42	-75.07
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NOC(C4CC4)=C3)CC2)C=C1	REAL300018579582	0	43	0.0	-74.76	360.01	10.69	-64.07
O=C([O-])C1=CC=C(C2(CNCC3=NOC(C4CC4)=C3)CC2)C=C1	REAL300018579582	1	42	-1.0	-58.91	356.14	9.37	-49.54
CC1OC2=CC=C(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)C=C2C1C	REAL300018579583	0	51	0.0	-87.65	396.66	11.75	-75.90
CC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1OC(F)F	REAL300018579584	0	47	0.0	-82.14	385.78	10.96	-71.18
CC(C)C1=CC=C(O)C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579585	0	50	0.0	-78.12	394.34	9.94	-68.18
CC1=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)NN=C1C(F)(F)F	REAL300018579586	0	43	0.0	-93.54	363.51	8.60	-84.94
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCC4(CCC4)CC3)CC2)C=C1	REAL300018579587	0	50	0.0	-76.90	368.74	11.67	-65.23
CC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1O	REAL300018579588	0	44	0.0	-78.05	362.12	8.82	-69.23
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NC(C4CC4)=CS3)CC2)C=C1	REAL300018579589	0	43	0.0	-83.78	358.91	9.86	-73.92
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN(CC4CC4)N=N3)CC2)C=C1	REAL300018579590	0	46	0.0	-81.56	375.32	9.55	-72.01
O=C([O-])C1=CC=C(C2(CNCC3=CN(CC4CC4)N=N3)CC2)C=C1	REAL300018579590	1	45	-1.0	-65.77	377.24	8.57	-57.20
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C4CCOC4=C3)CC2)C=C1	REAL300018579591	0	45	0.0	-84.40	362.30	10.48	-73.92
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NC4=C(CCCC4)N3)CC2)C=C1	REAL300018579592	0	47	0.0	-82.76	373.98	9.99	-72.77
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C4COCCC4=C3)CC2)C=C1	REAL300018579593	0	48	0.0	-85.17	377.01	10.74	-74.43
CC1=CC=CC(F)=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579594	0	43	0.0	-79.16	348.76	11.17	-67.99
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC=C3C3CCC3)CC2)C=C1	REAL300018579595	0	50	0.0	-77.28	390.83	13.42	-63.86
CN1C=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C2CCOCC2)=N1	REAL300018579596	0	54	0.0	-90.97	421.04	9.79	-81.18
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN=CC(C4=CC=CN=C4)=C3)CC2)C=C1	REAL300018579597	0	48	0.0	-89.05	390.74	10.48	-78.57
O=C([O-])C1=CC=C(C2(C[NH2+]C3CC(COCC4=CC=CC=C4)C3)CC2)C=C1	REAL300018579598	0	54	0.0	-81.55	432.52	12.77	-68.78
CSC1=CC=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579599	0	44	0.0	-85.17	363.49	11.66	-73.51
CC(C)(C)N1N=CC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579600	0	49	0.0	-86.18	376.45	9.97	-76.21
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCC4=CC(Cl)=CC=C4C3)CC2)C=C1	REAL300018579601	0	47	0.0	-81.84	380.57	12.68	-69.16
CC(C)C1=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)N(C)N=C1	REAL300018579602	0	49	0.0	-84.09	393.60	10.45	-73.64
CCC([NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1)C(C)CC1=CC=CC=C1	REAL300018579603	0	55	0.0	-75.12	409.29	13.68	-61.44
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(CC4CC4)S3)CC2)C=C1	REAL300018579604	0	47	0.0	-76.81	391.65	12.89	-63.92
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(OC4CC4)C=C3)CC2)C=C1	REAL300018579605	0	48	0.0	-80.41	390.99	11.77	-68.64
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(OC(F)(F)F)C=C3F)CC2)C=C1	REAL300018579606	0	44	0.0	-87.23	374.83	10.46	-76.77
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC(C(F)(F)C(F)(F)F)=C3)CC2)C=C1	REAL300018579607	0	46	0.0	-90.00	394.47	12.52	-77.48
CC1=NC=CN1C1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C)=C1	REAL300018579608	0	53	0.0	-93.20	418.46	13.66	-79.54
CC1=C(C)N(C2=CC=C(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)C=C2)C=N1	REAL300018579609	0	53	0.0	-90.02	428.56	14.38	-75.64
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(C4CC4)C(C4CC4)=C3)CC2)C=C1	REAL300018579610	0	54	0.0	-83.08	418.22	14.67	-68.41
C[NH+](C)CCC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579611	0	55	1.0	-115.21	431.11	13.54	-101.67
CC1=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)OC2=CC=C(F)C=C12	REAL300018579612	0	46	0.0	-84.87	380.28	11.83	-73.04
CC(CC1=CC=C(Cl)C=C1F)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579613	0	46	0.0	-81.42	388.35	12.62	-68.80
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579614	0	50	0.0	-91.28	405.87	11.77	-79.51
CCCN1C=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300018579615	0	46	0.0	-75.70	372.35	9.98	-65.72
CC(C)N1C=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300018579616	0	46	0.0	-75.51	369.53	9.73	-65.78
CC(C)(C)C1=CN=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579617	0	51	0.0	-85.56	397.85	11.13	-74.43
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NN(CC(F)(F)F)C=C3)CC2)C=C1	REAL300018579618	0	43	0.0	-78.96	368.73	9.71	-69.25
CN1C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=NC2=C1CCCC2	REAL300018579619	0	50	0.0	-79.38	389.37	11.34	-68.04
CN1C=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C(F)(F)F)=N1	REAL300018579620	0	43	0.0	-90.11	359.97	9.42	-80.69
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC4=CC=CC=C4C=N3)CC2)C=C1	REAL300018579621	0	45	0.0	-74.06	372.60	11.39	-62.67
COC1=NC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CC=C1C	REAL300018579622	0	46	0.0	-81.25	370.58	8.03	-73.22
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC(C(F)F)=C3F)CC2)C=C1	REAL300018579623	0	43	0.0	-75.08	366.87	11.79	-63.29
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC4=C3COCC4)CC2)C=C1	REAL300018579624	0	48	0.0	-78.89	378.17	10.96	-67.93
CCOC1=CC=C(Cl)C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579625	0	47	0.0	-72.94	397.75	11.71	-61.23
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CNN=C3C3=CC=CC(F)=C3)CC2)C=C1	REAL300018579626	0	47	0.0	-92.92	385.06	10.65	-82.27
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC4=C(CCCC4)O3)CC2)C=C1	REAL300018579627	0	47	0.0	-77.22	375.31	11.74	-65.48
CCC(C)N1N=CC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579628	0	49	0.0	-89.65	384.58	10.41	-79.24
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN(C4CCCCC4)N=C3)CC2)C=C1	REAL300018579629	0	53	0.0	-82.78	407.91	11.70	-71.08
O=C([O-])C1=CC=C(C2(C[NH2+]C3CC4CCCCC4C3)CC2)C=C1	REAL300018579630	0	50	0.0	-76.28	370.25	11.84	-64.44
COC1=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=CC=C1C(C)(C)C	REAL300018579631	0	56	0.0	-78.64	420.79	12.49	-66.15
CN1C=C(Br)N=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579632	0	40	0.0	-84.80	344.63	9.49	-75.31
COC1=CC(C)=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=N1	REAL300018579633	0	46	0.0	-87.26	365.57	7.96	-79.30
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NC4=CC=CC=C4S3)CC2)C=C1	REAL300018579634	0	42	0.0	-83.76	357.45	10.11	-73.65
COC1=CC=CC(C2CC([NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)C2)=C1	REAL300018579635	0	51	0.0	-85.85	395.64	11.72	-74.13
CC1=NOC(C2CC([NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)C2)=N1	REAL300018579636	0	45	0.0	-86.14	360.67	8.06	-78.08
O=C([O-])C1=CC=C(C2(C[NH2+]C3CC(C4CCOCC4)C3)CC2)C=C1	REAL300018579637	0	51	0.0	-77.78	390.62	10.51	-67.27
CCCN1C=NC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579638	0	46	0.0	-81.81	369.88	11.85	-69.96
O=C([O-])C1=CC=C(C2(C[NH2+]CC=CC3=CC=C4OCOC4=C3)CC2)C=C1	REAL300018579639	0	47	0.0	-88.50	387.38	10.74	-77.76
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(CC4CCC4)C=C3)CC2)C=C1	REAL300018579640	0	53	0.0	-77.83	421.90	14.29	-63.54
COC1=CC=C(CC(C)[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C)=C1	REAL300018579641	0	53	0.0	-72.60	411.42	11.84	-60.76
CCC1=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=NN1CC	REAL300018579642	0	49	0.0	-80.72	382.61	10.56	-70.16
CC1=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C(F)(F)F)=CO1	REAL300018579643	0	43	0.0	-71.84	370.78	10.75	-61.09
CC(F)(F)C1=CC=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579644	0	46	0.0	-87.96	376.48	12.17	-75.79
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(C4=CSC=C4)N=C3)CC2)C=C1	REAL300018579645	0	46	0.0	-90.86	386.20	11.43	-79.43
CN1C=C(C2=NNC=C2C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=N1	REAL300018579646	0	47	0.0	-84.05	387.92	8.37	-75.68
COC1=CC=C(CCC(C)[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C)=C1	REAL300018579647	0	56	0.0	-79.44	432.65	12.65	-66.79
O=C([O-])C1=CC=C(C2(C[NH2+]C3CC4CCCCCC4C3)CC2)C=C1	REAL300018579648	0	53	0.0	-76.19	379.39	12.18	-64.01
CC1CCC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)CC2=CC=CC=C21	REAL300018579649	0	53	0.0	-75.30	398.74	13.23	-62.07
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(C4=CSC=C4)C=C3)CC2)C=C1	REAL300018579650	0	47	0.0	-82.96	391.51	13.06	-69.90
CCOC1=CC(CCC(C)[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CC=C1O	REAL300018579651	0	57	0.0	-80.44	449.91	10.92	-69.52
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC4=CC(Cl)=CC=C43)CC2)C=C1	REAL300018579652	0	46	0.0	-81.05	388.70	13.56	-67.49
COC1=C(C)C(C)=C(OC)C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1C	REAL300018579653	0	57	0.0	-76.19	438.84	11.29	-64.90
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC=C3OC3CCCCC3)CC2)C=C1	REAL300018579654	0	57	0.0	-75.69	437.38	13.54	-62.15
C=CCC1=CC=CC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579655	0	47	0.0	-82.45	370.33	12.51	-69.94
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC=C3COC3CCCCC3)CC2)C=C1	REAL300018579656	0	60	0.0	-83.95	453.45	14.14	-69.81
COCC1=CC=CC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579657	0	47	0.0	-80.15	377.83	10.81	-69.34
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC(SC(F)(F)F)=C3)CC2)C=C1	REAL300018579658	0	44	0.0	-89.30	379.67	12.10	-77.20
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C4CCOCC4=C3)CC2)C=C1	REAL300018579659	0	48	0.0	-82.24	380.09	10.71	-71.53
CC1=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)SC2=CC(F)=CC=C12	REAL300018579660	0	46	0.0	-78.85	391.98	13.09	-65.76
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC(C4=CC=NC=C4)=NN3)CC2)C=C1	REAL300018579661	0	46	0.0	-93.11	381.07	8.81	-84.30
COC1=CC=C(F)C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1OC	REAL300018579662	0	48	0.0	-76.16	390.80	9.92	-66.24
O=C([O-])C1=CC=C(C2(C[NH2+]CC=CC3=CC=NC=C3)CC2)C=C1	REAL300018579663	0	43	0.0	-84.56	356.88	10.30	-74.26
CCN1C=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C2CC2)=N1	REAL300018579664	0	50	0.0	-83.74	409.06	11.70	-72.04
CCC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)N=C1	REAL300018579665	0	45	0.0	-75.31	364.34	10.22	-65.09
COC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1OCCO	REAL300018579666	0	52	0.0	-89.15	418.42	7.67	-81.48
CN1C=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C2=CC=NN2C)=N1	REAL300018579667	0	50	0.0	-91.75	411.67	9.51	-82.24
CC(C)(C)C1=NOC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579668	0	48	0.0	-88.58	376.84	10.48	-78.10
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC4=CN=CC=C4C=C3)CC2)C=C1	REAL300018579669	0	45	0.0	-90.83	364.27	11.13	-79.70
CC1=CC2=CC=CC(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)=C2O1	REAL300018579670	0	46	0.0	-82.40	372.50	11.80	-70.60
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC(F)=C3C(F)(F)F)CC2)C=C1	REAL300018579671	0	43	0.0	-76.96	364.79	12.02	-64.94
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=C(F)C=CC=C3OCC(F)(F)F)CC2)C=C1	REAL300018579672	0	47	0.0	-73.89	401.61	11.41	-62.48
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CON=C3C3CCC3)CC2)C=C1	REAL300018579673	0	46	0.0	-90.20	367.97	10.73	-79.47
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(C(F)(F)F)C=C3F)CC2)C=C1	REAL300018579674	0	43	0.0	-90.10	367.57	11.68	-78.42
CC(C)OC1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1F	REAL300018579675	0	50	0.0	-88.39	402.12	11.64	-76.75
CC1=NN(C2CCCC2)C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300018579676	0	53	0.0	-88.61	414.71	11.68	-76.93
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=NN3CC(F)F)CC2)C=C1	REAL300018579677	0	43	0.0	-94.31	354.18	9.44	-84.87
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC4=C[NH+]=CC=C4N3)CC2)C=C1	REAL300018579678	0	44	1.0	-129.02	353.32	9.31	-119.71
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CN(C4=CC=CC(F)=C4)N=C3)CC2)C=C1	REAL300018579679	0	47	0.0	-88.47	388.51	11.93	-76.54
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NN(C4CCC4)C=C3)CC2)C=C1	REAL300018579680	0	47	0.0	-75.67	372.56	10.22	-65.45
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NN(CC(F)F)C=C3)CC2)C=C1	REAL300018579681	0	43	0.0	-78.60	368.43	9.79	-68.81
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NN(C4CC4(F)F)C=C3)CC2)C=C1	REAL300018579682	0	44	0.0	-84.98	376.94	10.37	-74.61
O=C([O-])C1=CC=C(C2(C[NH2+]C3CC4CCCC(C4)C3)CC2)C=C1	REAL300018579683	0	50	0.0	-73.61	364.57	11.54	-62.07
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=NN(C4CCCC4)C=C3)CC2)C=C1	REAL300018579684	0	50	0.0	-76.56	396.82	11.28	-65.28
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=C4OC=CC4=C(F)C=C3)CC2)C=C1	REAL300018579685	0	43	0.0	-88.47	357.04	11.04	-77.43
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=C4OC=CC4=CC(Cl)=C3)CC2)C=C1	REAL300018579686	0	43	0.0	-77.24	375.10	11.75	-65.49
COC1=CC=CC(CN2CCC([NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)CC2)=C1	REAL300018579687	0	59	0.0	-75.00	451.69	10.46	-64.54
O=C([O-])C1=CC=C(C2(C[NH2+]CC=CC3=CC=CC=C3)CC2)C=C1	REAL300018579688	0	44	0.0	-79.71	361.87	12.07	-67.64
COC1=CC=C2SC(C[NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)=NC2=C1	REAL300018579689	0	46	0.0	-87.32	386.97	9.38	-77.94
CC1=CC(Br)=CC(C)=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579690	0	46	0.0	-81.84	385.27	12.44	-69.40
CN1N=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1C1=CC=CO1	REAL300018579691	0	47	0.0	-82.96	384.90	9.97	-72.99
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=C(Cl)C=CC4=C3OCO4)CC2)C=C1	REAL300018579692	0	43	0.0	-71.80	371.52	10.03	-61.77
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(C4CCCCC4)C=C3)CC2)C=C1	REAL300018579693	0	56	0.0	-79.30	432.11	14.59	-64.71
CC1=NN(C2CCC2)C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579694	0	50	0.0	-81.67	399.27	11.34	-70.33
COC1=CC=CC=C1C=CC[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579695	0	48	0.0	-81.88	389.68	11.44	-70.44
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(C4=CC=CC=N4)N=C3)CC2)C=C1	REAL300018579696	0	48	0.0	-91.28	392.46	10.99	-80.29
CN1N=C(C2=CC=CO2)C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579697	0	47	0.0	-90.59	394.75	10.21	-80.38
CC(C)(C)N1CCCC([NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300018579698	0	54	0.0	-73.74	389.59	9.13	-64.61
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(CC4=CC=CC=C4)C=C3)CC2)C=C1	REAL300018579699	0	53	0.0	-80.64	433.06	15.24	-65.40
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC(C4=CC=CC=C4)=CC=N3)CC2)C=C1	REAL300018579700	0	49	0.0	-75.78	401.04	12.56	-63.22
CC(C)(C)C1=NN(C(C)(C)C)C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579701	0	61	0.0	-79.33	458.58	13.27	-66.06
CC1=CC=C(C2CCC([NH2+]CC3(C4=CC=C(C(=O)[O-])C=C4)CC3)CC2)C=C1	REAL300018579702	0	56	0.0	-72.99	428.72	14.41	-58.58
COC1=CC(C)=CC(OC)=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579703	0	51	0.0	-70.60	403.50	10.03	-60.57
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(CF)C=C3)CC2)C=C1	REAL300018579704	0	43	0.0	-82.22	358.25	11.60	-70.62
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(OC(F)(F)F)C(Cl)=C3)CC2)C=C1	REAL300018579705	0	44	0.0	-86.20	393.06	11.27	-74.93
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C4SC=CC4=C3)CC2)C=C1	REAL300018579706	0	43	0.0	-84.65	363.38	12.01	-72.64
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(C4=CC=NC=C4)C=C3)CC2)C=C1	REAL300018579707	0	49	0.0	-84.59	400.24	12.43	-72.16
CC(CC1=CN(C)N=C1)[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579708	0	46	0.0	-75.50	363.97	9.70	-65.80
O=C([O-])C1=CC=C(C2(C[NH2+]C3CC4CC=CCC4C3)CC2)C=C1	REAL300018579709	0	48	0.0	-75.91	362.66	11.78	-64.13
CC1=CC=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1C(F)(F)F	REAL300018579710	0	46	0.0	-77.83	367.09	12.17	-65.66
C=CCN1C=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=N1	REAL300018579711	0	44	0.0	-78.07	368.59	10.19	-67.88
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC4=NNC=C4C=C3)CC2)C=C1	REAL300018579712	0	43	0.0	-84.20	357.69	9.67	-74.53
CCC(C)C1=CC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300018579713	0	52	0.0	-79.17	408.94	13.37	-65.80
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCC4(C3)CCOCC4)CC2)C=C1	REAL300018579714	0	51	0.0	-77.96	376.63	9.86	-68.10
CN1C(CC2=CC=CC=C2)=CN=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579715	0	53	0.0	-79.46	430.91	13.49	-65.97
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=CC4=C3CCCC4)CC2)C=C1	REAL300018579716	0	50	0.0	-77.24	386.78	13.33	-63.91
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579717	0	47	0.0	-86.14	386.91	12.62	-73.52
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(N4C=CN=N4)C=C3)CC2)C=C1	REAL300018579718	0	46	0.0	-96.04	383.19	10.68	-85.36
CC1=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C=CC2=CC=CC=C21	REAL300018579719	0	49	0.0	-82.08	383.93	13.33	-68.75
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579720	0	58	0.0	-85.91	448.45	12.30	-73.61
COC1=C2C=CNC2=CC=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579721	0	48	0.0	-79.57	392.37	10.38	-69.19
O=C([O-])C1=CC=C(C2(C[NH2+]CC3=CC=C(N4CCC(O)C4)C=C3)CC2)C=C1	REAL300018579722	0	53	0.0	-81.55	417.87	7.79	-73.76
CCCN1N=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1C	REAL300018579723	0	49	0.0	-82.22	386.17	10.52	-71.70
CC1=CC(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)=CN=C1N1C=CC=N1	REAL300018579724	0	49	0.0	-93.87	395.41	11.98	-81.89
O=C([O-])C1=CC=C(C2(C[NH2+]C3CCC3CC3=CC=CC=C3)CC2)C=C1	REAL300018579725	0	50	0.0	-78.19	401.70	13.49	-64.70
CCCN1N=C(C)C=C1C[NH2+]CC1(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018579726	0	49	0.0	-86.74	386.96	10.51	-76.23
CN1C=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C2CCC2)=N1	REAL300018579727	0	50	0.0	-83.02	402.64	11.39	-71.63
CC(C)(C)C1=NC=C(C[NH2+]CC2(C3=CC=C(C(=O)[O-])C=C3)CC2)O1	REAL300018579728	0	48	0.0	-80.02	390.64	8.46	-71.56
CC1=CC(CNCC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)=NN1C	REAL300018579729	0	42	-1.0	-59.83	356.66	8.13	-51.70
CC1=CC(CNCC2=CC=CC=C2OCC2=CC=C(C(=O)[O-])C=C2)=NN1C	REAL300018579730	0	49	-1.0	-57.64	410.58	8.95	-48.69
CC1=CC(CNCC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)=NN1C	REAL300018579731	0	42	-1.0	-53.63	360.41	7.47	-46.16
CC1=CC(CNCC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)=NN1C	REAL300018579732	0	42	-1.0	-53.63	360.41	7.47	-46.16
CC1=CC(CNCC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])=NN1C	REAL300018579733	0	42	-1.0	-62.22	355.50	6.83	-55.39
CC1=CC(CNCC2=CC(C)=C(OCC(=O)[O-])C(C)=C2)=NN1C	REAL300018579734	0	45	-1.0	-53.36	375.63	7.44	-45.92
CC1=CC(C[NH2+]CC2=CC(C)=C(OCC(=O)[O-])C(C)=C2)=NN1C	REAL300018579734	1	46	0.0	-81.76	378.78	8.81	-72.95
CC1=CC(CNCC2=C(C)N(CCC(=O)[O-])N=C2C)=NN1C	REAL300018579735	0	44	-1.0	-51.06	363.77	5.32	-45.74
CC1=CC(CNCC2=CC=C(OC(C)C(=O)[O-])C=C2)=NN1C	REAL300018579736	0	42	-1.0	-52.92	349.41	6.50	-46.42
CC1=CC(C[NH2+]CC2=CC=C(OC(C)C(=O)[O-])C=C2)=NN1C	REAL300018579736	1	43	0.0	-78.80	352.56	7.86	-70.94
COC1=C2OC(C(=O)[O-])=CC2=C(CNCC2=NN(C)C(C)=C2)C=C1	REAL300018579737	0	42	-1.0	-61.84	359.05	5.62	-56.22
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CC2=NN(C)C(C)=C2)C=C1	REAL300018579737	1	43	0.0	-80.44	362.21	6.99	-73.45
CC1=CC(C[NH2+]C2CCCC(C(F)(F)C(=O)[O-])C2)=NN1C	REAL300018579738	0	42	0.0	-65.08	332.57	7.14	-57.94
CC1=CC(CNCC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)=NN1C	REAL300018579739	0	38	-1.0	-50.95	330.90	7.16	-43.79
CC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)=NN1C	REAL300018579739	1	39	0.0	-73.32	332.06	8.05	-65.27
CC1=CC(CNCC2=CC(C)=CC(Br)=C2OCC(=O)[O-])=NN1C	REAL300018579740	0	42	-1.0	-58.59	373.60	7.25	-51.34
CC1=CC(CNCC2=CC=C(C(=O)[O-])C(Br)=C2)=NN1C	REAL300018579741	0	35	-1.0	-51.98	316.73	6.11	-45.87
CC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C(Br)=C2)=NN1C	REAL300018579741	1	36	0.0	-78.03	319.88	7.47	-70.56
CC1=CC(CNCC2=CN(CC(=O)[O-])N=C2C2=CC=CC=C2)=NN1C	REAL300018579742	0	45	-1.0	-57.90	377.42	8.23	-49.67
CC1=CC(C[NH2+]CC2=CN(CC(=O)[O-])N=C2C2=CC=CC=C2)=NN1C	REAL300018579742	1	46	0.0	-70.28	382.92	8.59	-61.69
CC1=CC(CNCC2=CC3=C(S2)SC(C(=O)[O-])=C3)=NN1C	REAL300018579743	0	35	-1.0	-53.42	328.72	6.30	-47.12
CC1=CC(C[NH2+]CC2=CC3=C(S2)SC(C(=O)[O-])=C3)=NN1C	REAL300018579743	1	36	0.0	-80.84	331.87	7.68	-73.16
CC1=CC(CNCC2=CN3N=CC(C(=O)[O-])=C3N=C2)=NN1C	REAL300018579744	0	37	-1.0	-65.76	323.28	4.57	-61.19
CC1=CC(CNCC2=CC(Cl)=CC=C2OC(C)C(=O)[O-])=NN1C	REAL300018579745	0	42	-1.0	-55.59	364.89	7.01	-48.58
CC1=CC(CNCC2=CN=C3C(Br)=CC(C(=O)[O-])=CN23)=NN1C	REAL300018579746	0	38	-1.0	-46.91	348.63	6.59	-40.32
CC1=CC(CNCC2=CC=CC(C(=O)[O-])=C2Br)=NN1C	REAL300018579747	0	35	-1.0	-55.23	311.93	6.02	-49.21
CC1=CC(CNCC2=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C2)=NN1C	REAL300018579748	0	42	-1.0	-50.20	347.07	5.20	-45.00
CC1=CC(CNCC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)=NN1C	REAL300018579749	0	42	-1.0	-54.11	348.29	5.52	-48.59
CC1=CC(CNCC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)=NN1C	REAL300018579750	0	38	-1.0	-53.65	339.52	6.61	-47.04
CC1=CC(C[NH2+]CC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)=NN1C	REAL300018579750	1	39	0.0	-72.52	342.68	7.98	-64.54
CC1=CC(CNCC2=CN=C3C(C(=O)[O-])=CC(Br)=CN23)=NN1C	REAL300018579751	0	38	-1.0	-60.16	348.70	6.80	-53.36
CC1=CC(C[NH2+]C2CC(C(=O)[O-])(C3=CC=CC(Br)=C3)C2)=NN1C	REAL300018579752	0	43	0.0	-47.68	361.28	9.34	-38.34
CC1=CC(CNCC2=CC(Br)=CC(C(=O)[O-])=C2)=NN1C	REAL300018579753	0	35	-1.0	-54.62	321.77	6.22	-48.40
CC1=CC(C[NH2+]CC2=CC(Br)=CC(C(=O)[O-])=C2)=NN1C	REAL300018579753	1	36	0.0	-71.52	324.92	7.59	-63.93
CC1=CC(C[N@H+](C)CC2=CC=C(C(=O)[O-])C=C2)=CC=C1Br	REAL300018579754	0	39	0.0	-81.80	331.62	11.74	-70.06
CC1=CC(C[N@@H+](C)CC2=CC=C(C(=O)[O-])C=C2)=CC=C1Br	REAL300018579754	1	39	0.0	-81.76	331.67	11.74	-70.02
CC1=C(C(=O)[O-])C=C(C[N@@H+](C)CC2=CC=C(Br)C(C)=C2)O1	REAL300018579755	0	39	0.0	-71.05	334.35	10.84	-60.21
CC1=C(C(=O)[O-])C=C(C[N@H+](C)CC2=CC=C(Br)C(C)=C2)O1	REAL300018579755	1	39	0.0	-70.44	334.86	10.81	-59.63
CC1=C(C(=O)[O-])C=C(CN(C)CC2=CC=C(Br)C(C)=C2)O1	REAL300018579755	1	38	-1.0	-49.93	331.22	8.42	-41.51
CC1=CC(C[N@H+](C)CC2=C(C(=O)[O-])OC=C2)=CC=C1Br	REAL300018579756	0	36	0.0	-47.47	311.21	10.06	-37.41
CC1=CC(C[N@@H+](C)CC2=C(C(=O)[O-])OC=C2)=CC=C1Br	REAL300018579756	1	36	0.0	-47.30	311.53	10.03	-37.27
CC1=CC(CN(C)CC2=C(C(=O)[O-])OC=C2)=CC=C1Br	REAL300018579756	1	35	-1.0	-51.20	310.62	7.68	-43.52
CC1=CC(C[N@H+](C)CC2=CC(C(=O)[O-])=CO2)=CC=C1Br	REAL300018579757	0	36	0.0	-71.12	316.37	10.11	-61.01
CC1=CC(C[N@@H+](C)CC2=CC(C(=O)[O-])=CO2)=CC=C1Br	REAL300018579757	1	36	0.0	-70.73	315.26	10.02	-60.71
CC1=CC(CN(C)CC2=CC(C(=O)[O-])=CO2)=CC=C1Br	REAL300018579757	1	35	-1.0	-49.41	313.20	7.69	-41.72
CC1=CC(CN(C)CC2=CN(CC(=O)[O-])N=N2)=CC=C1Br	REAL300018579758	0	37	-1.0	-48.96	327.49	6.39	-42.57
CC1=CC(C[N@H+](C)CC2=CC=C(C(=O)[O-])O2)=CC=C1Br	REAL300018579759	0	36	0.0	-71.58	316.11	10.37	-61.21
CC1=CC(C[N@@H+](C)CC2=CC=C(C(=O)[O-])O2)=CC=C1Br	REAL300018579759	1	36	0.0	-71.91	315.08	10.27	-61.64
CC1=CC(CN(C)CC2=CC=C(C(=O)[O-])O2)=CC=C1Br	REAL300018579759	1	35	-1.0	-51.04	312.97	7.95	-43.09
CC1=CC(C[N@H+](C)CC2=CC=C(C(=O)[O-])O2)=CC=C1Br	REAL300018579760	0	36	0.0	-71.58	316.11	10.37	-61.21
CC1=CC(C[N@@H+](C)CC2=CC=C(C(=O)[O-])O2)=CC=C1Br	REAL300018579760	1	36	0.0	-71.91	315.08	10.27	-61.64
CC1=CC(CN(C)CC2=CC=C(C(=O)[O-])O2)=CC=C1Br	REAL300018579760	1	35	-1.0	-51.04	312.97	7.95	-43.09
CC1=CC(C[N@H+](C)CCC(C)(C)C(=O)[O-])=CC=C1Br	REAL300018579761	0	41	0.0	-63.12	327.55	10.56	-52.56
CC1=CC(C[N@@H+](C)CCC(C)(C)C(=O)[O-])=CC=C1Br	REAL300018579761	1	41	0.0	-63.17	327.56	10.58	-52.59
CC1=CC(C[N@H+](C)CC2=CC=CC(C(=O)[O-])=C2)=CC=C1Br	REAL300018579762	0	39	0.0	-73.27	331.64	11.74	-61.53
CC1=CC(C[N@@H+](C)CC2=CC=CC(C(=O)[O-])=C2)=CC=C1Br	REAL300018579762	1	39	0.0	-74.02	331.63	11.74	-62.28
CC1=CC(CN(C)CC2=CC(C(=O)[O-])=NN2)=CC=C1Br	REAL300018579763	0	35	-1.0	-53.71	312.10	5.85	-47.86
CC1=CC(C[N@H+](C)CC2=CC(C(=O)[O-])=NN2)=CC=C1Br	REAL300018579763	1	36	0.0	-79.95	314.20	8.18	-71.77
CC1=CC(C[N@@H+](C)CC2=CC(C(=O)[O-])=NN2)=CC=C1Br	REAL300018579763	1	36	0.0	-80.53	313.91	8.33	-72.20
CC1=NN(CCC(=O)[O-])C(C)=C1C[N@@H+](C)CC1=CC=C(Br)C(C)=C1	REAL300018579764	0	48	0.0	-74.15	391.82	11.27	-62.88
CC1=NN(CCC(=O)[O-])C(C)=C1C[N@H+](C)CC1=CC=C(Br)C(C)=C1	REAL300018579764	1	48	0.0	-74.05	391.43	11.26	-62.79
CC1=NN(CCC(=O)[O-])C(C)=C1CN(C)CC1=CC=C(Br)C(C)=C1	REAL300018579764	1	47	-1.0	-46.29	388.67	8.89	-37.40
CC1=CC(C[N@H+](C)CC2=CC=C(OCC(=O)[O-])C=C2)=CC=C1Br	REAL300018579765	0	43	0.0	-79.74	362.69	12.02	-67.72
CC1=CC(C[N@@H+](C)CC2=CC=C(OCC(=O)[O-])C=C2)=CC=C1Br	REAL300018579765	1	43	0.0	-79.68	362.74	12.02	-67.66
CC1=CC(C[N@H+](C)CC2=CC=C(OCC(=O)[O-])C=C2)=CC=C1Br	REAL300018579766	0	43	0.0	-79.74	362.69	12.02	-67.72
CC1=CC(C[N@@H+](C)CC2=CC=C(OCC(=O)[O-])C=C2)=CC=C1Br	REAL300018579766	1	43	0.0	-79.68	362.74	12.02	-67.66
CC1=CC(C[N@H+](C)CC2=CSC(C(=O)[O-])=C2)=CC=C1Br	REAL300018579767	0	36	0.0	-72.05	322.54	10.85	-61.20
CC1=CC(C[N@@H+](C)CC2=CSC(C(=O)[O-])=C2)=CC=C1Br	REAL300018579767	1	36	0.0	-72.30	322.52	10.85	-61.45
CC1=CC(CN(C)CC2=CSC(C(=O)[O-])=C2)=CC=C1Br	REAL300018579767	1	35	-1.0	-49.92	320.51	8.53	-41.39
CC1=CC(CN(C)CC2=CC(C(=O)[O-])=NO2)=CC=C1Br	REAL300018579768	0	34	-1.0	-51.11	308.51	7.02	-44.09
CC1=CC(C[N@H+](C)CC2=CC(C(=O)[O-])=NO2)=CC=C1Br	REAL300018579768	1	35	0.0	-77.90	310.58	9.37	-68.53
CC1=CC(C[N@@H+](C)CC2=CC(C(=O)[O-])=NO2)=CC=C1Br	REAL300018579768	1	35	0.0	-77.64	309.58	9.32	-68.32
CC1=CC(C[N@@H+](C)CC2=CC=CC(C(=O)[O-])=N2)=CC=C1Br	REAL300018579769	0	38	0.0	-72.41	328.10	9.90	-62.51
CC1=CC(C[N@H+](C)CC2=CC=CC(C(=O)[O-])=N2)=CC=C1Br	REAL300018579769	1	38	0.0	-71.50	328.12	10.26	-61.24
CC1=CC(CN(C)CC2=CC=CC(C(=O)[O-])=N2)=CC=C1Br	REAL300018579769	1	37	-1.0	-54.40	326.08	7.91	-46.49
CC1=CC(CN(C)CC2=CC(C(=O)[O-])=NO2)=CC=C1Br	REAL300018579770	0	34	-1.0	-51.11	308.51	7.02	-44.09
CC1=CC(C[N@H+](C)CC2=CC(C(=O)[O-])=NO2)=CC=C1Br	REAL300018579770	1	35	0.0	-77.90	310.58	9.37	-68.53
CC1=CC(C[N@@H+](C)CC2=CC(C(=O)[O-])=NO2)=CC=C1Br	REAL300018579770	1	35	0.0	-77.64	309.58	9.32	-68.32
CC1=CC(C[N@@H+](C)CC2=CC=C(OC(C)C(=O)[O-])C=C2)=CC=C1Br	REAL300018579771	0	46	0.0	-80.21	380.62	12.61	-67.60
CC1=CC(C[N@H+](C)CC2=CC=C(OC(C)C(=O)[O-])C=C2)=CC=C1Br	REAL300018579771	1	46	0.0	-80.56	380.64	12.62	-67.94
CC1=CC(C[N@H+](C)CC2=CC=C(C=CC(=O)[O-])O2)=CC=C1Br	REAL300018579772	0	40	0.0	-82.13	350.60	9.98	-72.15
CC1=CC(C[N@@H+](C)CC2=CC=C(C=CC(=O)[O-])O2)=CC=C1Br	REAL300018579772	1	40	0.0	-82.70	349.51	9.87	-72.83
CC1=CC(CN(C)CC2=CC=C(C=CC(=O)[O-])O2)=CC=C1Br	REAL300018579772	1	39	-1.0	-54.98	347.47	7.55	-47.43
CC1=C(C[N@@H+](C)CC2=CC=C(Br)C(C)=C2)C=C(C(=O)[O-])O1	REAL300018579773	0	39	0.0	-75.13	335.25	10.94	-64.19
CC1=C(C[N@H+](C)CC2=CC=C(Br)C(C)=C2)C=C(C(=O)[O-])O1	REAL300018579773	1	39	0.0	-75.58	336.17	10.93	-64.65
CC1=C(CN(C)CC2=CC=C(Br)C(C)=C2)C=C(C(=O)[O-])O1	REAL300018579773	1	38	-1.0	-51.30	335.02	8.57	-42.73
CC1=C(C(=O)[O-])OC(C[N@@H+](C)CC2=CC=C(Br)C(C)=C2)=C1	REAL300018579774	0	39	0.0	-71.86	334.07	10.96	-60.90
CC1=C(C(=O)[O-])OC(C[N@H+](C)CC2=CC=C(Br)C(C)=C2)=C1	REAL300018579774	1	39	0.0	-72.26	332.99	10.86	-61.40
CC1=C(C(=O)[O-])OC(CN(C)CC2=CC=C(Br)C(C)=C2)=C1	REAL300018579774	1	38	-1.0	-51.96	330.96	8.54	-43.42
CC1=CC(C[N@@H+](C)CC2=CC=C(C(=O)[O-])C(Cl)=C2)=CC=C1Br	REAL300018579775	0	39	0.0	-81.16	344.14	12.15	-69.01
CC1=CC(C[N@H+](C)CC2=CC=C(C(=O)[O-])C(Cl)=C2)=CC=C1Br	REAL300018579775	1	39	0.0	-81.15	344.18	12.15	-69.00
CC1=CC(C[N@@H+](C)CC2=CN(C)N=C2C(=O)[O-])=CC=C1Br	REAL300018579776	0	39	0.0	-56.29	333.71	9.58	-46.71
CC1=CC(C[N@H+](C)CC2=CN(C)N=C2C(=O)[O-])=CC=C1Br	REAL300018579776	1	39	0.0	-56.44	333.35	9.59	-46.85
CC1=CC(CN(C)CC2=CN(C)N=C2C(=O)[O-])=CC=C1Br	REAL300018579776	1	38	-1.0	-59.17	333.38	7.30	-51.87
CCC1=C(C(=O)[O-])C=C(C[N@H+](C)CC2=CC=C(Br)C(C)=C2)O1	REAL300018579777	0	42	0.0	-70.75	354.74	11.53	-59.22
CCC1=C(C(=O)[O-])C=C(C[N@@H+](C)CC2=CC=C(Br)C(C)=C2)O1	REAL300018579777	1	42	0.0	-71.48	355.82	11.62	-59.86
CCC1=C(C(=O)[O-])C=C(CN(C)CC2=CC=C(Br)C(C)=C2)O1	REAL300018579777	1	41	-1.0	-50.54	352.71	9.20	-41.34
CC1=CC(C[N@@H+](C)CC2=CC=C(C(=O)[O-])C=N2)=CC=C1Br	REAL300018579778	0	38	0.0	-73.02	327.41	9.89	-63.13
CC1=CC(C[N@H+](C)CC2=CC=C(C(=O)[O-])C=N2)=CC=C1Br	REAL300018579778	1	38	0.0	-72.91	327.40	10.27	-62.64
CC1=CC(CN(C)CC2=CC=C(C(=O)[O-])C=N2)=CC=C1Br	REAL300018579778	1	37	-1.0	-47.43	325.36	7.92	-39.51
CC1=CC(CN(C)CC2=CC(C(=O)[O-])=NN2C)=CC=C1Br	REAL300018579779	0	38	-1.0	-58.09	326.71	6.97	-51.12
CC1=CC(C[N@@H+](C)CC2=CC(C(=O)[O-])=NN2C)=CC=C1Br	REAL300018579779	1	39	0.0	-84.35	334.62	9.40	-74.95
CC1=CC(C[N@H+](C)CC2=CC(C(=O)[O-])=NN2C)=CC=C1Br	REAL300018579779	1	39	0.0	-85.37	328.26	9.30	-76.07
CC1=CC(C[N@H+](C)CC2=CC=C(CCC(=O)[O-])O2)=CC=C1Br	REAL300018579780	0	42	0.0	-71.47	358.11	11.75	-59.72
CC1=CC(C[N@@H+](C)CC2=CC=C(CCC(=O)[O-])O2)=CC=C1Br	REAL300018579780	1	42	0.0	-71.71	357.03	11.65	-60.06
CC1=CC(CN(C)CC2=CC=C(CCC(=O)[O-])O2)=CC=C1Br	REAL300018579780	1	41	-1.0	-45.60	356.04	9.41	-36.19
CC1=CC(C[N@@H+](C)CC2=CC=C(F)C(C(=O)[O-])=C2)=CC=C1Br	REAL300018579781	0	39	0.0	-79.81	336.18	11.77	-68.04
CC1=CC(C[N@H+](C)CC2=CC=C(F)C(C(=O)[O-])=C2)=CC=C1Br	REAL300018579781	1	39	0.0	-79.81	336.23	11.76	-68.05
CC1=CC(CN(C)CC2=CN3N=CC(C(=O)[O-])=C3N=C2)=CC=C1Br	REAL300018579782	0	40	-1.0	-62.26	351.56	8.25	-54.01
CC1=CC(C[N@@H+](C)CC2=CN3N=CC(C(=O)[O-])=C3N=C2)=CC=C1Br	REAL300018579782	1	41	0.0	-100.62	355.11	10.66	-89.96
CC1=CC(C[N@H+](C)CC2=CN3N=CC(C(=O)[O-])=C3N=C2)=CC=C1Br	REAL300018579782	1	41	0.0	-100.44	353.55	10.56	-89.88
CC1=CC(C[N@H+](C)CC2=CC=C(C(=O)[O-])N=C2)=CC=C1Br	REAL300018579783	0	38	0.0	-84.67	327.48	9.95	-74.72
CC1=CC(C[N@@H+](C)CC2=CC=C(C(=O)[O-])N=C2)=CC=C1Br	REAL300018579783	1	38	0.0	-84.63	327.38	9.89	-74.74
CC1=CC(CN(C)CC2=CC=C(C(=O)[O-])N=C2)=CC=C1Br	REAL300018579783	1	37	-1.0	-53.39	325.44	7.55	-45.84
CC1=CC(CN(C)CC2=C(F)C=C(C(=O)[O-])C=C2F)=CC=C1Br	REAL300018579784	0	38	-1.0	-42.27	338.32	9.40	-32.87
CC1=CC(C[N@H+](C)CC2=CN=C3C=CC(C(=O)[O-])=CN23)=CC=C1Br	REAL300018579785	0	42	0.0	-64.44	354.35	12.02	-52.42
CC1=CC(C[N@@H+](C)CC2=CN=C3C=CC(C(=O)[O-])=CN23)=CC=C1Br	REAL300018579785	1	42	0.0	-65.01	359.58	12.10	-52.91
CC1=CC(CN(C)CC2=CN=C3C=CC(C(=O)[O-])=CN23)=CC=C1Br	REAL300018579785	1	41	-1.0	-45.69	357.55	9.78	-35.91
CC1=CC(C[N@@H+](C)CC2=CN=C(C(=O)[O-])C=C2C)=CC=C1Br	REAL300018579786	0	41	0.0	-85.84	344.04	10.55	-75.29
CC1=CC(C[N@H+](C)CC2=CN=C(C(=O)[O-])C=C2C)=CC=C1Br	REAL300018579786	1	41	0.0	-84.92	343.89	10.56	-74.36
CC1=CC(CN(C)CC2=CN=C(C(=O)[O-])C=C2C)=CC=C1Br	REAL300018579786	1	40	-1.0	-54.71	345.15	8.25	-46.46
CC1=CC(C[N@H+](C)C[C@H]2CC[C@@H](C(=O)[O-])C2)=CC=C1Br	REAL300018579787	0	42	0.0	-70.09	336.82	11.47	-58.62
CC1=CC(C[N@@H+](C)C[C@H]2CC[C@@H](C(=O)[O-])C2)=CC=C1Br	REAL300018579787	1	42	0.0	-68.83	336.05	11.47	-57.36
CC1=CC(C[N@@H+](C)CC2=CC=CN3C(C(=O)[O-])=CN=C23)=CC=C1Br	REAL300018579788	0	42	0.0	-82.50	357.98	11.48	-71.02
CC1=CC(C[N@H+](C)CC2=CC=CN3C(C(=O)[O-])=CN=C23)=CC=C1Br	REAL300018579788	1	42	0.0	-82.23	354.81	11.40	-70.83
CC1=CC(CN(C)CC2=CC=CN3C(C(=O)[O-])=CN=C23)=CC=C1Br	REAL300018579788	1	41	-1.0	-55.56	352.90	9.07	-46.49
CC1=CC(CN(C)CC2=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C2)=CC=C1Br	REAL300018579789	0	45	-1.0	-45.20	377.63	9.16	-36.04
CC1=CC(CN(C)CC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)=CC=C1Br	REAL300018579790	0	45	-1.0	-52.02	377.80	9.28	-42.74
CC1=CC(C[N@H+](C)CC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)=CC=C1Br	REAL300018579790	1	46	0.0	-82.12	370.52	11.32	-70.80
CC1=CC(C[N@@H+](C)CC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)=CC=C1Br	REAL300018579790	1	46	0.0	-82.76	380.48	11.64	-71.12
CC1=CC(C[N@@H+](C)CC2=CC(C(=O)[O-])=CC=C2O)=CC=C1Br	REAL300018579791	0	40	0.0	-69.42	340.94	9.19	-60.23
CC1=CC(C[N@H+](C)CC2=CC(C(=O)[O-])=CC=C2O)=CC=C1Br	REAL300018579791	1	40	0.0	-69.52	340.80	9.18	-60.34
COC1CC[N@H+](CC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)C1	REAL300018579792	0	41	0.0	-60.94	332.60	9.76	-51.18
COC1CC[N@@H+](CC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)C1	REAL300018579792	1	41	0.0	-60.38	331.25	9.74	-50.64
COC1CC[N@H+](CC2=CC=CC=C2OCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300018579793	0	48	0.0	-64.96	382.99	10.43	-54.53
COC1CC[N@@H+](CC2=CC=CC=C2OCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300018579793	1	48	0.0	-65.09	385.50	10.62	-54.47
COC1CC[N@H+](CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018579794	0	41	0.0	-75.86	336.33	9.08	-66.78
COC1CC[N@@H+](CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018579794	1	41	0.0	-75.11	334.95	9.01	-66.10
COC1CC[N@H+](CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018579795	0	41	0.0	-75.86	336.33	9.08	-66.78
COC1CC[N@@H+](CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018579795	1	41	0.0	-75.11	334.95	9.01	-66.10
COC1CC[N@H+](CC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])C1	REAL300018579796	0	41	0.0	-55.38	332.21	8.44	-46.94
COC1CC[N@@H+](CC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])C1	REAL300018579796	1	41	0.0	-49.28	331.50	8.43	-40.85
COC1CCN(CC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])C1	REAL300018579796	1	40	-1.0	-61.15	330.53	5.97	-55.18
COC1=C2OC(C(=O)[O-])=CC2=C(C[N@H+]2CCC(OC)C2)C=C1	REAL300018579797	0	41	0.0	-70.33	334.14	7.19	-63.14
COC1=C2OC(C(=O)[O-])=CC2=C(C[N@@H+]2CCC(OC)C2)C=C1	REAL300018579797	1	41	0.0	-69.53	334.66	7.23	-62.30
COC1CC[N@H+](CC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)C1	REAL300018579798	0	37	0.0	-62.49	302.68	8.09	-54.40
COC1CC[N@@H+](CC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)C1	REAL300018579798	1	37	0.0	-66.76	301.49	8.01	-58.75
COC1CCN(CC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)C1	REAL300018579798	1	36	-1.0	-46.25	291.08	4.71	-41.54
COC1CCN(CC2=CC(C)=CC(Br)=C2OCC(=O)[O-])C1	REAL300018579799	0	40	-1.0	-49.21	330.99	5.59	-43.62
COC1CC[N@H+](CC2=CC(C)=CC(Br)=C2OCC(=O)[O-])C1	REAL300018579799	1	41	0.0	-49.59	345.40	8.73	-40.86
COC1CC[N@@H+](CC2=CC(C)=CC(Br)=C2OCC(=O)[O-])C1	REAL300018579799	1	41	0.0	-52.75	342.30	8.85	-43.90
COC1CCN(CC2=CC=C(C(=O)[O-])C(Br)=C2)C1	REAL300018579800	0	33	-1.0	-46.75	288.16	5.07	-41.68
COC1CC[N@H+](CC2=CC=C(C(=O)[O-])C(Br)=C2)C1	REAL300018579800	1	34	0.0	-69.70	287.96	7.50	-62.20
COC1CC[N@@H+](CC2=CC=C(C(=O)[O-])C(Br)=C2)C1	REAL300018579800	1	34	0.0	-71.45	290.66	7.65	-63.80
COC1CC[N@H+](CC2=CN(CC(=O)[O-])N=C2C2=CC=CC=C2)C1	REAL300018579801	0	44	0.0	-67.42	350.01	8.73	-58.69
COC1CC[N@@H+](CC2=CN(CC(=O)[O-])N=C2C2=CC=CC=C2)C1	REAL300018579801	1	44	0.0	-65.23	355.14	8.83	-56.40
COC1CCN(CC2=CC(Cl)=CC=C2OC(C)C(=O)[O-])C1	REAL300018579802	0	40	-1.0	-42.30	326.51	5.99	-36.31
COC1CC[N@H+](CC2=CC(Cl)=CC=C2OC(C)C(=O)[O-])C1	REAL300018579802	1	41	0.0	-49.74	340.01	8.66	-41.08
COC1CC[N@@H+](CC2=CC(Cl)=CC=C2OC(C)C(=O)[O-])C1	REAL300018579802	1	41	0.0	-46.70	329.40	8.46	-38.24
COC1CCN(CC2=CN=C3C(Br)=CC(C(=O)[O-])=CN23)C1	REAL300018579803	0	36	-1.0	-43.34	315.52	5.32	-38.02
COC1CC[N@H+](CC2=CC=CC(C(=O)[O-])=C2Br)C1	REAL300018579804	0	34	0.0	-59.51	286.46	7.58	-51.93
COC1CC[N@@H+](CC2=CC=CC(C(=O)[O-])=C2Br)C1	REAL300018579804	1	34	0.0	-61.66	285.84	7.58	-54.08
COC1CCN(CC2=CC=CC(C(=O)[O-])=C2Br)C1	REAL300018579804	1	33	-1.0	-49.22	284.40	5.07	-44.15
COC1CC[N@H+](CC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)C1	REAL300018579805	0	37	0.0	-65.50	313.47	8.17	-57.33
COC1CC[N@@H+](CC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)C1	REAL300018579805	1	37	0.0	-63.73	311.59	8.04	-55.69
COC1CCN(CC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)C1	REAL300018579805	1	36	-1.0	-46.12	310.97	5.59	-40.53
COC1CCN(CC2=CN=C3C(C(=O)[O-])=CC(Br)=CN23)C1	REAL300018579806	0	36	-1.0	-54.63	315.59	5.52	-49.11
COC1CCN(CC2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300018579807	0	33	-1.0	-49.36	284.54	4.74	-44.62
COC1CC[N@H+](CC2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300018579807	1	34	0.0	-61.38	292.99	7.60	-53.78
COC1CC[N@@H+](CC2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300018579807	1	34	0.0	-62.11	296.20	7.76	-54.35
CCCC=CC[NH2+]CC1=CC=CC=C1OCC1=CC=C(C(=O)[O-])C=C1	REAL300018579808	0	50	0.0	-68.91	408.35	12.14	-56.77
CCCC=CC[NH2+]CC1=C2C=C(C(=O)[O-])OC2=C(OC)C=C1	REAL300018579809	0	43	0.0	-75.60	357.01	8.78	-66.82
CCCC=CC[NH2+]CC1=CC=C(C(=O)[O-])C=C1C(F)(F)F	REAL300018579810	0	39	0.0	-73.78	326.85	9.83	-63.95
CCCC=CC[NH2+]CC1=CC(C)=CC(Br)=C1OCC(=O)[O-]	REAL300018579811	0	43	0.0	-54.11	370.84	10.45	-43.66
CCCC=CC[NH2+]CC1=CC=C(C(=O)[O-])C(Br)=C1	REAL300018579812	0	36	0.0	-76.50	314.68	9.26	-67.24
CCCC=CC[NH2+]CC1=CN(CC(=O)[O-])N=C1C1=CC=CC=C1	REAL300018579813	0	46	0.0	-68.63	377.73	10.38	-58.25
CCCC=CC[NH2+]CC1=CC(Cl)=CC=C1OC(C)C(=O)[O-]	REAL300018579814	0	43	0.0	-47.02	362.78	10.20	-36.82
CCCC=CC[NH2+]CC1=CN=C2C(Br)=CC(C(=O)[O-])=CN12	REAL300018579815	0	39	0.0	-63.25	346.58	9.76	-53.49
CCCC=CC[NH2+]CC1=CC=CC(C(=O)[O-])=C1Br	REAL300018579816	0	36	0.0	-64.64	309.71	9.19	-55.45
CCCC=CCNCC1=CC=CC(C(=O)[O-])=C1Br	REAL300018579816	1	35	-1.0	-49.08	308.66	7.77	-41.31
CCCC=CC[NH2+]CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018579817	0	39	0.0	-69.47	337.13	9.75	-59.72
CCCC=CC[NH2+]CC1=CN=C2C(C(=O)[O-])=CC(Br)=CN12	REAL300018579818	0	39	0.0	-86.07	346.66	9.97	-76.10
CCCC=CC[NH2+]C1CC(C(=O)[O-])(C2=CC=CC(Br)=C2)C1	REAL300018579819	0	43	0.0	-40.01	356.08	11.13	-28.88
CCCC=CC[NH2+]CC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300018579820	0	36	0.0	-68.10	319.72	9.38	-58.72
O=C([O-])C1=CC=C(CNC(C2=CC=C(Cl)C=C2)C2=CC=CC=C2F)C=C1	REAL300018579821	0	42	-1.0	-50.44	373.09	11.94	-38.50
O=C([O-])C1=CC=C(C[NH2+]C(C2=CC=C(Cl)C=C2)C2=CC=CC=C2F)C=C1	REAL300018579821	1	43	0.0	-79.10	372.30	12.95	-66.15
CC1=C(C(=O)[O-])C=C(CNC(C2=CC=C(Cl)C=C2)C2=CC=CC=C2F)O1	REAL300018579822	0	42	-1.0	-48.18	374.48	10.93	-37.25
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O=C([O-])CN1CCC([NH2+]C(C2=CC=C(Cl)C=C2)C2=CC=CC=C2F)CC1	REAL300018579824	0	48	0.0	-66.25	386.32	10.32	-55.93
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CC1=CC=C(C([NH2+]C2CC(CCC(=O)[O-])C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018579901	0	49	0.0	-69.09	398.79	13.38	-55.71
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CC1=CC=C(C(NCC2=CC=C(C(=O)[O-])N=C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018579902	1	44	-1.0	-52.84	387.94	10.97	-41.87
CC1=CC=C(C([NH2+]CC2=CN=C(C(=O)[O-])C=C2C)C2=CC=C(Cl)C=C2)C=C1	REAL300018579903	0	48	0.0	-81.44	395.33	12.22	-69.22
CC1=CC=C(C(NCC2=CN=C(C(=O)[O-])C=C2C)C2=CC=C(Cl)C=C2)C=C1	REAL300018579903	1	47	-1.0	-54.47	397.47	11.24	-43.23
CC1=CC=C(C([NH2+]C[C@H]2CC[C@@H](C(=O)[O-])C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018579904	0	49	0.0	-73.49	394.17	13.27	-60.22
CC1=CC=C(C([NH2+]CC2=CC(C(=O)[O-])=CC=C2O)C2=CC=C(Cl)C=C2)C=C1	REAL300018579905	0	47	0.0	-71.94	397.24	11.02	-60.92
CC1=CC=CC=C1C([NH2+]CC1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300018579906	0	46	0.0	-79.31	381.10	13.27	-66.04
CC1=CC=CC=C1C(NCC1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300018579906	1	45	-1.0	-50.85	382.50	12.67	-38.18
CC1=C(C(=O)[O-])C=C(CNC(C2=CC=C(Cl)C=C2)C2=CC=CC=C2C)O1	REAL300018579907	0	45	-1.0	-49.57	383.55	11.64	-37.93
CC1=C(C(=O)[O-])C=C(C[NH2+]C(C2=CC=C(Cl)C=C2)C2=CC=CC=C2C)O1	REAL300018579907	1	46	0.0	-67.55	379.45	12.21	-55.34
CC1=CC=CC=C1C(NCC1=C(C(=O)[O-])OC=C1)C1=CC=C(Cl)C=C1	REAL300018579908	0	42	-1.0	-49.62	356.58	10.36	-39.26
CC1=CC=CC=C1C([NH2+]CC1=C(C(=O)[O-])OC=C1)C1=CC=C(Cl)C=C1	REAL300018579908	1	43	0.0	-45.50	353.74	11.49	-34.01
CC1=CC=CC=C1C([NH2+]C1CCN(CC(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300018579909	0	51	0.0	-65.68	393.51	10.63	-55.05
CC1=CC=CC=C1C(NCC1=CC(C(=O)[O-])=CO1)C1=CC=C(Cl)C=C1	REAL300018579910	0	42	-1.0	-49.06	365.47	10.90	-38.16
CC1=CC=CC=C1C([NH2+]CC1=CC(C(=O)[O-])=CO1)C1=CC=C(Cl)C=C1	REAL300018579910	1	43	0.0	-68.12	361.52	11.49	-56.63
CC1=CC=CC=C1C([NH2+]C1CCC(C(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300018579911	0	49	0.0	-57.40	374.36	12.94	-44.46
CC1=CC=CC=C1C(NCC1=CN(CC(=O)[O-])N=N1)C1=CC=C(Cl)C=C1	REAL300018579912	0	44	-1.0	-49.58	378.41	9.03	-40.55
CC1=CC=CC=C1C(NCC1=CC=C(C(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300018579913	0	42	-1.0	-52.50	365.31	11.16	-41.34
CC1=CC=CC=C1C([NH2+]CC1=CC=C(C(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300018579913	1	43	0.0	-67.19	363.92	11.76	-55.43
CC1=CC=CC=C1C(NCC1=CC=C(C(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300018579914	0	42	-1.0	-52.50	365.31	11.16	-41.34
CC1=CC=CC=C1C([NH2+]CC1=CC=C(C(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300018579914	1	43	0.0	-67.19	363.92	11.76	-55.43
CC1=CC=CC=C1C([NH2+]CCC(C)(C)C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018579915	0	48	0.0	-61.53	373.42	12.02	-49.51
CC1=CC=CC=C1C([NH2+]C1CCC(C(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300018579916	0	49	0.0	-57.40	374.36	12.94	-44.46
CC1=CC=CC=C1C([NH2+]CC1=CC=CC(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300018579917	0	46	0.0	-69.82	381.36	13.26	-56.56
CC1=CC=CC=C1C(NCC1=CC=CC(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300018579917	1	45	-1.0	-52.52	381.68	12.19	-40.33
CC1=CC=CC=C1C(NCC1=CC(C(=O)[O-])=NN1)C1=CC=C(Cl)C=C1	REAL300018579918	0	42	-1.0	-52.48	363.82	9.09	-43.39
CC1=CC=CC=C1C([NH2+]CC1=CC(C(=O)[O-])=NN1)C1=CC=C(Cl)C=C1	REAL300018579918	1	43	0.0	-77.97	363.03	9.70	-68.27
CC1=CC=CC=C1C([NH2+]CC1=CC=C(OCC(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300018579919	0	50	0.0	-78.74	411.73	13.62	-65.12
CC1=CC=CC=C1C(NCC1=CC=C(OCC(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300018579919	1	49	-1.0	-48.22	411.89	12.43	-35.79
CC1=CC=CC=C1C([NH2+]CC1=CC=C(OCC(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300018579920	0	50	0.0	-78.74	411.73	13.62	-65.12
CC1=CC=CC=C1C(NCC1=CC=C(OCC(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300018579920	1	49	-1.0	-48.22	411.89	12.43	-35.79
CC1=CC=CC=C1C([NH2+]CC1=CSC(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300018579921	0	43	0.0	-71.47	369.00	12.31	-59.16
CC1=CC=CC=C1C(NCC1=CSC(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300018579921	1	42	-1.0	-49.99	372.21	11.25	-38.74
CC1=CC=CC=C1C([NH2+]C1CCC(CC(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300018579922	0	52	0.0	-62.47	390.82	13.45	-49.02
CC1=CC=CC=C1C(NCC1=CC(C(=O)[O-])=NO1)C1=CC=C(Cl)C=C1	REAL300018579923	0	41	-1.0	-50.36	359.63	10.19	-40.17
CC1=CC=CC=C1C(NCC1=CC=CC(C(=O)[O-])=N1)C1=CC=C(Cl)C=C1	REAL300018579924	0	44	-1.0	-58.42	378.25	10.82	-47.60
CC1=CC=CC=C1C([NH2+]CC1=CC=CC(C(=O)[O-])=N1)C1=CC=C(Cl)C=C1	REAL300018579924	1	45	0.0	-66.26	376.94	11.42	-54.84
CC1=CC=CC=C1C(NCC1=CC(C(=O)[O-])=NO1)C1=CC=C(Cl)C=C1	REAL300018579925	0	41	-1.0	-50.36	359.63	10.19	-40.17
CC1=CC=CC=C1C([NH2+]C(C)C1CC1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018579926	0	46	0.0	-59.53	370.94	12.39	-47.14
CC1=CC=CC=C1C([NH2+]C1CC(CC(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300018579927	0	46	0.0	-66.16	363.07	11.96	-54.20
CC1=CC=CC=C1C([NH2+]C1CCC(C(=O)[O-])C(C)C1)C1=CC=C(Cl)C=C1	REAL300018579928	0	52	0.0	-57.09	388.76	13.24	-43.85
CC1=CC=CC=C1C(NCC1=CC=C(C=CC(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300018579929	0	46	-1.0	-56.51	399.80	10.75	-45.76
CC1=CC=CC=C1C([NH2+]CC1=CC=C(C=CC(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300018579929	1	47	0.0	-82.88	395.68	11.33	-71.55
CC1=CC=CC=C1C([NH2+]C1CCC(C(F)(F)C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300018579930	0	49	0.0	-63.00	391.22	12.93	-50.07
CC1=C(CNC(C2=CC=C(Cl)C=C2)C2=CC=CC=C2C)C=C(C(=O)[O-])O1	REAL300018579931	0	45	-1.0	-51.68	385.32	11.43	-40.25
CC1=C(C[NH2+]C(C2=CC=C(Cl)C=C2)C2=CC=CC=C2C)C=C(C(=O)[O-])O1	REAL300018579931	1	46	0.0	-70.62	379.44	12.30	-58.32
CC1=C(C(=O)[O-])OC(CNC(C2=CC=C(Cl)C=C2)C2=CC=CC=C2C)=C1	REAL300018579932	0	45	-1.0	-53.48	383.27	11.76	-41.72
CC1=C(C(=O)[O-])OC(C[NH2+]C(C2=CC=C(Cl)C=C2)C2=CC=CC=C2C)=C1	REAL300018579932	1	46	0.0	-70.99	379.18	12.33	-58.66
CC1=CC=CC=C1C([NH2+]C(C)CC(C)(C)CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018579933	0	54	0.0	-56.83	391.81	13.29	-43.54
CC1=CC=CC=C1C([NH2+]C1CCC(CC(=O)[O-])C1C)C1=CC=C(Cl)C=C1	REAL300018579934	0	52	0.0	-68.59	396.50	13.30	-55.29
CC1=CC=CC=C1C([NH2+]C1CC(C)(C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300018579935	0	46	0.0	-58.79	356.47	12.24	-46.55
CC1=CC=CC=C1C([NH2+]CC1=CN(C)N=C1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018579936	0	46	0.0	-54.88	376.27	11.07	-43.81
CC1=CC=CC=C1C(NCC1=CN(C)N=C1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018579936	1	45	-1.0	-59.89	380.58	10.14	-49.75
CCC1=C(C(=O)[O-])C=C(CNC(C2=CC=C(Cl)C=C2)C2=CC=CC=C2C)O1	REAL300018579937	0	48	-1.0	-50.13	405.03	12.42	-37.71
CCC1=C(C(=O)[O-])C=C(C[NH2+]C(C2=CC=C(Cl)C=C2)C2=CC=CC=C2C)O1	REAL300018579937	1	49	0.0	-67.90	400.94	12.99	-54.91
CC1=CC=CC=C1C([NH2+]C1CCCC(CCCC(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300018579938	0	58	0.0	-73.97	441.19	14.77	-59.20
CC1=CC=CC=C1C([NH2+]C(C)CCCC(C)(C)C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018579939	0	57	0.0	-70.72	433.76	14.21	-56.51
CC1=CC=CC=C1C(NCC1=CC=C(C(=O)[O-])C=N1)C1=CC=C(Cl)C=C1	REAL300018579940	0	44	-1.0	-48.66	377.64	10.83	-37.83
CC1=CC=CC=C1C([NH2+]CC1=CC=C(C(=O)[O-])C=N1)C1=CC=C(Cl)C=C1	REAL300018579940	1	45	0.0	-71.34	373.53	11.40	-59.94
CC1=CC=CC=C1C(NCC1=CC(C(=O)[O-])=NN1C)C1=CC=C(Cl)C=C1	REAL300018579941	0	45	-1.0	-58.91	386.79	10.18	-48.73
CC1=CC=CC=C1C([NH2+]CC1=CC(C(=O)[O-])=NN1C)C1=CC=C(Cl)C=C1	REAL300018579941	1	46	0.0	-82.13	383.49	10.93	-71.20
CC1=CC=CC=C1C(NCC1=CC=C(CCC(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300018579942	0	48	-1.0	-46.48	406.28	12.19	-34.29
CC1=CC=CC=C1C([NH2+]CC1=CC=C(CCC(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300018579942	1	49	0.0	-71.81	403.26	13.13	-58.68
CC1=CC=CC=C1C([NH2+]CC1=CC=C(F)C(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300018579943	0	46	0.0	-75.77	385.90	13.30	-62.47
CC1=CC=CC=C1C(NCC1=CC=C(F)C(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300018579943	1	45	-1.0	-54.97	385.39	12.16	-42.81
CC1=CC=CC=C1C([NH2+]C1CC(CCC(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300018579944	0	49	0.0	-67.99	390.32	12.97	-55.02
CC1=CC=CC=C1C([NH2+]CC1=CC=C(C(=O)[O-])N=C1)C1=CC=C(Cl)C=C1	REAL300018579945	0	45	0.0	-82.62	374.08	11.44	-71.18
CC1=CC=CC=C1C(NCC1=CC=C(C(=O)[O-])N=C1)C1=CC=C(Cl)C=C1	REAL300018579945	1	44	-1.0	-52.76	380.18	10.74	-42.02
CC1=CC=CC=C1C([NH2+]CC1=CN=C(C(=O)[O-])C=C1C)C1=CC=C(Cl)C=C1	REAL300018579946	0	48	0.0	-81.85	389.33	12.05	-69.80
CC1=CC=CC=C1C(NCC1=CN=C(C(=O)[O-])C=C1C)C1=CC=C(Cl)C=C1	REAL300018579946	1	47	-1.0	-54.52	390.24	10.91	-43.61
CC1=CC=CC=C1C([NH2+]C[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300018579947	0	49	0.0	-71.70	384.27	12.90	-58.80
CC1=CC=CC=C1C([NH2+]CC1=CC(C(=O)[O-])=CC=C1O)C1=CC=C(Cl)C=C1	REAL300018579948	0	47	0.0	-69.59	388.67	10.64	-58.95
C=CC[N@H+](CC1=CC=C(C(=O)[O-])C=C1)CC1=CC=CC(OC)=C1	REAL300018579949	0	44	0.0	-73.48	353.03	11.09	-62.39
C=CC[N@@H+](CC1=CC=C(C(=O)[O-])C=C1)CC1=CC=CC(OC)=C1	REAL300018579949	1	44	0.0	-72.71	353.08	11.09	-61.62
C=CC[N@H+](CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1)CC1=CC=CC(OC)=C1	REAL300018579950	0	51	0.0	-59.27	410.93	13.71	-45.56
C=CC[N@@H+](CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1)CC1=CC=CC(OC)=C1	REAL300018579950	1	51	0.0	-56.42	410.58	13.68	-42.74
C=CCN(CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1)CC1=CC=CC(OC)=C1	REAL300018579950	1	50	-1.0	-58.14	402.23	11.12	-47.02
C=CCN(CC1=CC(C(=O)[O-])=C(C)O1)CC1=CC=CC(OC)=C1	REAL300018579951	0	43	-1.0	-52.34	347.98	7.55	-44.79
C=CC[N@H+](CC1=CC(C(=O)[O-])=C(C)O1)CC1=CC=CC(OC)=C1	REAL300018579951	1	44	0.0	-65.32	357.38	10.26	-55.06
C=CC[N@@H+](CC1=CC(C(=O)[O-])=C(C)O1)CC1=CC=CC(OC)=C1	REAL300018579951	1	44	0.0	-62.68	356.56	10.23	-52.45
C=CCN(CC1=C(C(=O)[O-])OC=C1)CC1=CC=CC(OC)=C1	REAL300018579952	0	40	-1.0	-56.37	329.94	7.14	-49.23
C=CC[N@H+](CC1=C(C(=O)[O-])OC=C1)CC1=CC=CC(OC)=C1	REAL300018579952	1	41	0.0	-47.08	332.51	9.41	-37.67
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C=CC[N@@H+](CC1=CC=CC(OC)=C1)CC1=CC=CN2C(C(=O)[O-])=CN=C12	REAL300018579993	1	47	0.0	-69.94	376.33	10.74	-59.20
C=CC[N@H+](CC1=CC=CC(OC)=C1)CC1=CC=CN2C(C(=O)[O-])=CN=C12	REAL300018579993	1	47	0.0	-69.93	368.65	10.29	-59.64
C=CCN(CC1=CC=CC(OC)=C1)CC1=CC=CC(C(=O)[O-])=C1Br	REAL300018579994	0	43	-1.0	-53.56	366.54	9.40	-44.16
C=CCN(CC1=NN([C@H]2C[C@H](C(=O)[O-])C2)C=C1)CC1=CC=CC(OC)=C1	REAL300018579995	0	50	-1.0	-47.76	393.44	8.13	-39.63
C=CCN(CC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1)CC1=CC=CC(OC)=C1	REAL300018579996	0	50	-1.0	-54.06	401.15	8.91	-45.15
C=CC[N@@H+](CC1=CC=CC(OC)=C1)CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018579997	0	47	0.0	-67.97	392.15	12.08	-55.89
C=CC[N@H+](CC1=CC=CC(OC)=C1)CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018579997	1	47	0.0	-65.24	392.10	12.08	-53.16
C=CCN(CC1=CC=CC(OC)=C1)CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018579997	1	46	-1.0	-47.08	390.50	9.97	-37.11
C=CC[N@@H+](CC1=CC=CC(OC)=C1)CC1=CC(C(=O)[O-])=CC=C1O	REAL300018579998	0	45	0.0	-65.25	359.58	8.45	-56.80
C=CC[N@H+](CC1=CC=CC(OC)=C1)CC1=CC(C(=O)[O-])=CC=C1O	REAL300018579998	1	45	0.0	-66.15	352.51	7.99	-58.16
C=CC[N@@H+](CC1=CC=CC(OC)=C1)CC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300018579999	0	44	0.0	-67.17	374.39	11.69	-55.48
C=CC[N@H+](CC1=CC=CC(OC)=C1)CC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300018579999	1	44	0.0	-60.99	374.34	11.68	-49.31
C=CCN(CC1=CC=CC(OC)=C1)CC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300018579999	1	43	-1.0	-47.50	374.10	9.56	-37.94
CC1=CC(Cl)=CC2=C1C[N@H+](CC1=CC=C(C(=O)[O-])C=C1)CC2	REAL300018580000	0	40	0.0	-79.80	328.69	11.98	-67.82
CC1=CC(Cl)=CC2=C1C[N@@H+](CC1=CC=C(C(=O)[O-])C=C1)CC2	REAL300018580000	1	40	0.0	-79.79	328.68	11.98	-67.81
CC1=CC(Cl)=CC2=C1CN(CC1=CC=C(C(=O)[O-])C=C1)CC2	REAL300018580000	1	39	-1.0	-49.69	316.94	9.08	-40.61
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1F	REAL300018585538	0	48	0.0	-30.03	378.34	11.98	-18.05
CC(C)=CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585540	0	54	0.0	-30.53	400.23	12.33	-18.20
CC(C)(C)C1=CC=C(C([NH2+]C2CC(C)(C)CC(C)(C)C2)C(=O)[O-])C=C1	REAL300018585541	0	60	0.0	-30.56	420.13	12.49	-18.07
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585542	0	58	0.0	-31.70	439.06	13.39	-18.31
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C(Cl)=C1OC	REAL300018585543	0	53	0.0	-27.34	424.26	10.98	-16.36
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C(Cl)=C1OC	REAL300018585543	1	52	-1.0	-53.87	427.71	9.98	-43.89
CC(C)(C)C1=CC=C(C(NCC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])C=C1	REAL300018585544	0	51	-1.0	-48.50	418.46	12.80	-35.70
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])C=C1	REAL300018585544	1	52	0.0	-32.02	417.66	13.85	-18.17
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC3=CC=CC=C3S2)C(=O)[O-])C=C1	REAL300018585545	0	48	0.0	-28.45	387.68	12.77	-15.68
CC(C)(C)C1=CC=C(C(NCC2=CC3=CC=CC=C3S2)C(=O)[O-])C=C1	REAL300018585545	1	47	-1.0	-53.06	389.78	11.82	-41.24
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1	REAL300018585546	0	55	0.0	-30.60	419.58	12.08	-18.52
CC(C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018585547	0	66	0.0	-30.59	483.27	15.59	-15.00
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CC=C1F	REAL300018585548	0	48	0.0	-31.69	377.01	11.93	-19.76
CC(C)(C)C1=CC=C(C([NH2+]CC2=C3NC=CC3=CC=C2)C(=O)[O-])C=C1	REAL300018585549	0	49	0.0	-29.09	382.97	11.27	-17.82
CC(C)(C)C1=CC=C(C(NCC2=CSC([N+](=O)[O-])=C2)C(=O)[O-])C=C1	REAL300018585550	0	43	-1.0	-42.70	371.12	9.99	-32.71
CC1CC(C)CC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C1	REAL300018585551	0	54	0.0	-31.04	385.00	11.60	-19.44
CC(C)CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1	REAL300018585552	0	57	0.0	-29.68	432.81	13.95	-15.73
CC1=CC=C(C2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)=C2)C=C1	REAL300018585553	0	58	0.0	-31.58	445.28	15.29	-16.29
CC1=CC(C)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585554	0	51	0.0	-29.65	394.43	12.59	-17.06
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1[N+](=O)[O-]	REAL300018585555	0	51	0.0	-37.06	407.14	12.00	-25.06
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2)C(=O)[O-])C=C1	REAL300018585556	0	45	0.0	-30.94	383.73	12.24	-18.70
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585557	0	58	0.0	-30.35	447.65	15.35	-15.00
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC(OC(F)F)=C2)C(=O)[O-])C=C1	REAL300018585558	0	49	0.0	-32.40	390.85	10.85	-21.55
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1OCC	REAL300018585559	0	59	0.0	-33.85	452.75	12.27	-21.58
CC(C)(C)C1=CC=C(C(NCC2=NC=CS2)C(=O)[O-])C=C1	REAL300018585560	0	40	-1.0	-50.33	336.03	7.29	-43.04
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CC1	REAL300018585561	0	57	0.0	-27.31	399.20	12.56	-14.75
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018585562	0	48	0.0	-36.40	402.19	12.64	-23.76
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(F)C=C2Br)C(=O)[O-])C=C1	REAL300018585563	0	45	0.0	-24.97	372.35	11.82	-13.15
CC(C)(C)C1=CC=C(C(NCC2=CC=C(F)C=C2Br)C(=O)[O-])C=C1	REAL300018585563	1	44	-1.0	-47.01	374.52	10.75	-36.26
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C3OC(F)(F)OC3=C2)C(=O)[O-])C=C1	REAL300018585564	0	48	0.0	-33.62	391.22	10.37	-23.25
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=NC3=CC=CC=C23)C(=O)[O-])C=C1	REAL300018585565	0	50	0.0	-31.27	386.10	11.46	-19.81
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC(OC(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018585566	0	49	0.0	-29.88	395.67	11.00	-18.88
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(S(C)(=O)=O)C=C2)C(=O)[O-])C=C1	REAL300018585567	0	51	0.0	-39.14	412.31	8.79	-30.35
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585568	0	58	0.0	-31.18	441.16	12.62	-18.56
CC(C)(C)C1=CC=C(C([NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)C(=O)[O-])C=C1	REAL300018585569	0	52	0.0	-33.47	410.19	13.52	-19.95
CC(C)CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585570	0	56	0.0	-30.10	407.78	12.39	-17.71
CCCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585571	0	53	0.0	-30.73	388.23	11.77	-18.96
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)S1	REAL300018585572	0	47	-1.0	-46.61	384.69	10.86	-35.75
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)S1	REAL300018585572	1	48	0.0	-27.26	383.89	11.92	-15.34
CC(C)(C)C1=CC=C(C([NH2+]CC2=CCCOC2)C(=O)[O-])C=C1	REAL300018585573	0	47	0.0	-30.34	356.64	9.03	-21.31
CN1C2=CC=CC=C2N=C1CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585574	0	50	-1.0	-55.39	397.65	10.50	-44.89
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C3OCCC3=C2)C(=O)[O-])C=C1	REAL300018585575	0	50	0.0	-32.15	386.19	11.07	-21.08
CC(C)(C)C1=CC=C(C([NH2+]CC2=CSC(Br)=C2)C(=O)[O-])C=C1	REAL300018585576	0	42	0.0	-31.96	361.92	10.91	-21.05
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(N3CCCC3)N=C2)C(=O)[O-])C=C1	REAL300018585577	0	56	0.0	-30.98	424.19	11.14	-19.84
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC(NS(C)(=O)=O)=C2)C(=O)[O-])C=C1	REAL300018585578	0	53	0.0	-39.16	428.92	7.88	-31.28
CC(C)(C)C1=CC=C(C(NCC2=CN=CS2)C(=O)[O-])C=C1	REAL300018585579	0	40	-1.0	-48.68	337.14	7.52	-41.16
CC(C)(C)C1=CC=C(C([NH2+]CC2=C3C=CNC3=CC=C2)C(=O)[O-])C=C1	REAL300018585580	0	49	0.0	-30.78	382.65	11.28	-19.50
CN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585581	0	44	-1.0	-53.90	352.58	9.40	-44.50
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C3C=CNC3=C2)C(=O)[O-])C=C1	REAL300018585582	0	49	0.0	-31.25	381.03	11.23	-20.02
CC1=NN(C)C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585583	0	47	-1.0	-50.18	374.99	8.41	-41.77
CC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585584	0	48	0.0	-30.76	376.58	11.71	-19.05
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC3=C2OC(F)(F)O3)C(=O)[O-])C=C1	REAL300018585585	0	48	0.0	-27.51	389.22	10.30	-17.21
CC(C)(C)C1=CC=C(C(NCC2=CC=CC3=C2OC(F)(F)O3)C(=O)[O-])C=C1	REAL300018585585	1	47	-1.0	-59.17	391.99	9.35	-49.82
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C3OC(C)(C)CCC3=C2)C(=O)[O-])C=C1	REAL300018585586	0	59	0.0	-30.98	442.23	13.09	-17.89
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585587	0	60	0.0	-30.52	426.36	14.03	-16.49
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=CN=C3)=C2)C(=O)[O-])C=C1	REAL300018585588	0	54	0.0	-31.98	418.89	12.85	-19.13
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)C(=O)[O-])C=C1	REAL300018585589	0	54	0.0	-33.54	421.04	12.92	-20.62
CC(C)(C)C1=CC=C(C(NCC2=CSC=N2)C(=O)[O-])C=C1	REAL300018585590	0	40	-1.0	-50.40	337.04	7.27	-43.13
C[NH+]1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)C=C2)CC1	REAL300018585591	0	63	1.0	-68.70	463.71	12.35	-56.35
CN1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)C=C2)CC1	REAL300018585591	1	62	0.0	-30.55	459.50	9.94	-20.61
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(OC3=CN=CC=N3)C=C2)C(=O)[O-])C=C1	REAL300018585592	0	54	0.0	-34.74	431.71	9.74	-25.00
CC(C)(C)C1=CC=C(C([NH2+]C2CCN(C3=CN=CC=N3)CC2)C(=O)[O-])C=C1	REAL300018585593	0	55	0.0	-35.79	410.73	9.06	-26.73
CC(C)(C)C1=CC=C(C([NH2+]C2CCN(CC3=CC=CC=N3)CC2)C(=O)[O-])C=C1	REAL300018585594	0	59	0.0	-31.27	437.40	9.76	-21.51
CC(C)(C)C1=CC=C(C([NH2+]CC2=CN(C3=CC=C(F)C=C3)N=C2)C(=O)[O-])C=C1	REAL300018585595	0	52	0.0	-33.40	416.83	12.54	-20.86
CC(C)(C)C1=CC=C(C([NH2+]CC2=CN(C3=CC=C(Cl)C=C3)N=C2)C(=O)[O-])C=C1	REAL300018585596	0	52	0.0	-32.33	425.22	12.94	-19.39
CC(C)(C)C1=CC=C(C(NCC2=CN(C(C)(C)C)N=C2)C(=O)[O-])C=C1	REAL300018585597	0	53	-1.0	-53.83	415.19	10.08	-43.75
CN1N=CC=C1CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585598	0	44	-1.0	-49.82	353.29	7.77	-42.05
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(OCC(F)(F)F)C=C2)C(=O)[O-])C=C1	REAL300018585599	0	52	0.0	-34.57	421.22	11.92	-22.65
CC(C)(C)C1=CC=C(C([NH2+]CC2=CN=C(N3CCCC3)N=C2)C(=O)[O-])C=C1	REAL300018585600	0	55	0.0	-34.60	420.61	11.14	-23.46
C[NH+](C)CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1	REAL300018585601	0	61	1.0	-66.35	458.53	12.92	-53.43
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585602	0	56	0.0	-31.28	436.57	10.76	-20.52
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1Cl	REAL300018585603	0	49	0.0	-35.17	397.14	11.12	-24.05
CC(C)(C)C1=CC=C(C(NCC2=CSC(C3=CC=CC=N3)=N2)C(=O)[O-])C=C1	REAL300018585604	0	49	-1.0	-66.11	412.89	9.14	-56.97
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585605	0	48	0.0	-33.81	377.34	8.04	-25.77
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585605	1	47	-1.0	-52.31	378.59	6.98	-45.33
CC(C)(C)C1=CC=C(C(NCC2=CC=C(Br)C=N2)C(=O)[O-])C=C1	REAL300018585606	0	43	-1.0	-49.16	366.44	8.92	-40.24
CC(C)(C)C1=CC=C(C(NCC2=CN=C(N3CCOCC3)S2)C(=O)[O-])C=C1	REAL300018585607	0	53	-1.0	-47.36	424.91	7.47	-39.89
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC3=NC=CC=C23)C(=O)[O-])C=C1	REAL300018585608	0	50	0.0	-32.39	384.32	11.43	-20.96
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC(OCC(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018585609	0	52	0.0	-31.80	422.52	11.95	-19.85
CC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)S1	REAL300018585610	0	43	-1.0	-50.63	359.13	8.21	-42.42
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC3=C2OCCO3)C(=O)[O-])C=C1	REAL300018585611	0	51	0.0	-27.57	392.59	10.41	-17.16
CC(C)(C)C1=CC=C(C(NCC2=CC=CC3=C2OCCO3)C(=O)[O-])C=C1	REAL300018585611	1	50	-1.0	-55.98	395.80	9.45	-46.53
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC3=C2OCCCO3)C(=O)[O-])C=C1	REAL300018585612	0	54	0.0	-28.63	409.48	11.23	-17.40
CC(C)(C)C1=CC=C(C(NCC2=CC=CC3=C2OCCCO3)C(=O)[O-])C=C1	REAL300018585612	1	53	-1.0	-55.70	414.24	10.23	-45.47
CC(C)(C)C1=CC=C(C([NH2+]C2CC(C3=CC=CC(Cl)=C3)C2)C(=O)[O-])C=C1	REAL300018585613	0	52	0.0	-31.71	412.33	13.54	-18.17
CC(C)(C)C1=CC=C(C([NH2+]C2CC(C3=CC=CC=C3Cl)C2)C(=O)[O-])C=C1	REAL300018585614	0	52	0.0	-29.91	404.38	13.30	-16.61
CC(C)(C)C1=CC=C(C([NH2+]CC2=CN=C(C3=CC=CC=C3)N=C2)C(=O)[O-])C=C1	REAL300018585615	0	53	0.0	-35.13	420.75	12.55	-22.58
CC(C)(C)C1=CC=C(C(NCC2=CN=C(C3=CC=CC=C3)N=C2)C(=O)[O-])C=C1	REAL300018585615	1	52	-1.0	-51.17	421.79	11.51	-39.66
CC(C)(C)C1=CC=C(C([NH2+]CC2=CN=C(N3CCOCC3)N=C2)C(=O)[O-])C=C1	REAL300018585616	0	56	0.0	-34.83	428.45	9.61	-25.22
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585617	0	55	0.0	-28.66	422.52	12.23	-16.43
CC(CN1C=NC=N1)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585618	0	47	0.0	-43.43	355.15	11.15	-32.28
C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1	REAL300018585619	0	54	0.0	-32.27	430.25	12.82	-19.45
CC(C)(C)C1=CC=C(C(NCC2=CC(C3=CC=CC=C3)=CS2)C(=O)[O-])C=C1	REAL300018585620	0	51	-1.0	-52.31	418.47	12.84	-39.47
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC(C3=CC=CC=C3)=CS2)C(=O)[O-])C=C1	REAL300018585620	1	52	0.0	-30.81	415.71	13.79	-17.02
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(F)C(C3=CC=CS3)=C2)C(=O)[O-])C=C1	REAL300018585621	0	52	0.0	-31.18	426.97	14.01	-17.17
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)C=NC2=NN1	REAL300018585622	0	50	0.0	-38.08	393.36	9.75	-28.33
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=N1	REAL300018585623	0	46	0.0	-33.02	361.14	9.19	-23.83
CC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=N1	REAL300018585623	1	45	-1.0	-45.28	362.57	8.16	-37.12
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC(OC3CCCC3)=C2)C(=O)[O-])C=C1	REAL300018585624	0	59	0.0	-32.30	445.02	13.45	-18.85
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)S1	REAL300018585625	0	46	-1.0	-50.35	380.61	8.97	-41.38
CC(C)(C)C1=CC=C(C(NCC2=CN=C3C=CC=CN23)C(=O)[O-])C=C1	REAL300018585626	0	47	-1.0	-49.16	377.92	10.63	-38.53
CC(C)(C)C1=CC=C(C([NH2+]CC2=CN=C3C=CC=CN23)C(=O)[O-])C=C1	REAL300018585626	1	48	0.0	-35.07	377.13	11.67	-23.40
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)S1	REAL300018585627	0	48	-1.0	-52.84	393.54	9.25	-43.59
CN(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)S1	REAL300018585627	1	49	0.0	-31.82	393.81	10.28	-21.54
CC(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585628	0	55	0.0	-30.03	418.94	12.06	-17.97
CC1=CC=C(C2=NC(CNC(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)=CS2)C=C1	REAL300018585629	0	53	-1.0	-49.88	437.49	11.61	-38.27
CC(C)C1=NC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CS1	REAL300018585630	0	49	-1.0	-52.93	398.98	9.19	-43.74
CC(C)(C)C1=CC=C(C(NCC2=CSC(C3CC3)=N2)C(=O)[O-])C=C1	REAL300018585631	0	47	-1.0	-49.11	387.69	9.37	-39.74
CCC1=NC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CS1	REAL300018585632	0	46	-1.0	-52.61	379.26	8.63	-43.98
CC(CCC1=CC=CC(F)=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585633	0	54	0.0	-32.01	414.84	13.44	-18.57
CC1=CC=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585634	0	57	0.0	-31.19	428.54	14.00	-17.19
CC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1	REAL300018585635	0	57	0.0	-31.77	425.56	13.97	-17.80
CC(C)(C)C1=CC=C(C([NH2+]C2CCC(F)(F)CC2)C(=O)[O-])C=C1	REAL300018585636	0	48	0.0	-31.26	360.84	10.74	-20.52
CC(C1=CC=CC=C1)N1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C1	REAL300018585637	0	60	0.0	-29.88	446.93	11.95	-17.93
CC(C)(C)C1=CC=C(C([NH2+]C2CC[NH+](CC3CC3)CC2)C(=O)[O-])C=C1	REAL300018585638	0	58	1.0	-74.55	420.36	12.70	-61.85
CC(C)(C)C1=CC=C(C(NC2CC[NH+](CC3CC3)CC2)C(=O)[O-])C=C1	REAL300018585638	1	57	0.0	-56.15	420.08	11.74	-44.41
CC(C)(C)C1=CC=C(C([NH2+]C2CCN(CC3CC3)CC2)C(=O)[O-])C=C1	REAL300018585638	1	57	0.0	-30.66	414.18	10.17	-20.49
CC(C)(C)C1=NC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CS1	REAL300018585639	0	52	-1.0	-48.61	417.80	9.73	-38.88
CC(C)(C)C1=CC=C(C(NCC2=CSC(C3=CSC=C3)=N2)C(=O)[O-])C=C1	REAL300018585640	0	47	-1.0	-52.97	406.04	9.88	-43.09
CC(C)(C)C1=CC=C(C(NCC2=CC=C(C3=CC=CC(F)=C3)S2)C(=O)[O-])C=C1	REAL300018585641	0	51	-1.0	-51.07	426.94	13.05	-38.02
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CC(F)=C3)S2)C(=O)[O-])C=C1	REAL300018585641	1	52	0.0	-35.27	425.85	14.11	-21.16
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC3=NC=CN=C3C=C2)C(=O)[O-])C=C1	REAL300018585642	0	49	0.0	-37.00	386.34	9.65	-27.35
CC(C)(C)C1=CC=C(C([NH2+]CC2=CN3C=C(Cl)C=CC3=N2)C(=O)[O-])C=C1	REAL300018585643	0	48	0.0	-36.59	395.29	12.27	-24.32
CC(C)(C)C1=CC=C(C(NCC2=CN3C=C(Cl)C=CC3=N2)C(=O)[O-])C=C1	REAL300018585643	1	47	-1.0	-59.04	395.02	11.25	-47.79
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)S1	REAL300018585644	0	52	-1.0	-50.86	419.27	10.04	-40.82
CC(C)C[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CC1	REAL300018585645	0	60	1.0	-73.42	425.10	12.55	-60.87
CC(C)C[NH+]1CCC(NC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CC1	REAL300018585645	1	59	0.0	-58.08	428.12	11.73	-46.35
CC1=CC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C(C)S1	REAL300018585646	0	47	-1.0	-49.31	383.26	10.71	-38.60
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C(C)S1	REAL300018585646	1	48	0.0	-29.11	380.68	11.78	-17.33
CC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)S2)C=C1	REAL300018585647	0	54	-1.0	-49.66	440.32	13.64	-36.02
CC1=CC=C(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)S2)C=C1	REAL300018585647	1	55	0.0	-31.86	438.91	14.66	-17.20
CC([NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1)C1CCCC1	REAL300018585648	0	51	0.0	-29.46	364.47	11.14	-18.32
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585649	0	49	0.0	-27.09	413.87	11.70	-15.39
COC1=C(Cl)C=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585649	1	48	-1.0	-48.63	415.06	10.67	-37.96
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1	REAL300018585650	0	51	0.0	-34.17	408.76	12.04	-22.13
CC(C)(C)C1=CC=C(C([NH2+]C2CCN(CC3=CC=NC=C3)CC2)C(=O)[O-])C=C1	REAL300018585651	0	59	0.0	-32.45	437.68	9.90	-22.55
CC(C)(C)C1=CC=C(C([NH2+]C2CC[NH+](C(C)(C)C)CC2)C(=O)[O-])C=C1	REAL300018585652	0	60	1.0	-70.47	414.88	11.83	-58.64
CC(C)(C)C1=CC=C(C(NC2CC[NH+](C(C)(C)C)CC2)C(=O)[O-])C=C1	REAL300018585652	1	59	0.0	-49.38	413.96	10.84	-38.54
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CC=C1SC	REAL300018585653	0	53	0.0	-34.01	420.53	11.61	-22.40
CCC(C)OC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CC=C1OC	REAL300018585654	0	62	0.0	-32.45	469.57	12.76	-19.69
C=C(C)COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CC=C1OC	REAL300018585655	0	60	0.0	-34.32	464.20	12.73	-21.59
CCOCC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CC=C1OC	REAL300018585656	0	59	0.0	-29.37	455.21	11.48	-17.89
CC(C)(C)C1=CC=C(C(NCC2=CC(C3=CC=CC=C3)=NN2)C(=O)[O-])C=C1	REAL300018585657	0	51	-1.0	-49.76	411.79	10.20	-39.56
C=CCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585658	0	51	0.0	-30.06	379.55	11.55	-18.51
CCN1C=CN=C1CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585659	0	47	-1.0	-53.79	372.96	9.40	-44.39
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585660	0	57	0.0	-33.53	425.98	13.99	-19.54
CC(C)(C)C1=CC=C(C(NCC2=CN(C3=CC=CC=C3)N=N2)C(=O)[O-])C=C1	REAL300018585661	0	50	-1.0	-57.36	404.13	9.98	-47.38
CC(C)(C)C1=CC=C(C(NCC2=NC(C3=CC=CC=C3)=CS2)C(=O)[O-])C=C1	REAL300018585662	0	50	-1.0	-48.73	414.32	10.92	-37.81
C=CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1Cl	REAL300018585663	0	53	0.0	-34.78	430.58	12.59	-22.19
CC(C)(C)C1=CC=C(C(NCC2=CN=C(C3=CC=CC=C3)S2)C(=O)[O-])C=C1	REAL300018585664	0	50	-1.0	-52.12	417.70	11.23	-40.89
CC(C)(C)C1=CC=C(C([NH2+]CC2=CN=C(C3=CC=CC=C3)S2)C(=O)[O-])C=C1	REAL300018585664	1	51	0.0	-31.63	414.70	12.23	-19.40
C=CCC(C)C(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585665	0	51	0.0	-29.50	372.83	11.19	-18.31
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C2OC(C)CC2=C1	REAL300018585666	0	57	0.0	-27.02	438.03	11.13	-15.89
COC1=CC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C2OC(C)CC2=C1	REAL300018585666	1	56	-1.0	-54.45	438.81	10.17	-44.28
CN1N=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C2=CC=CC=C21	REAL300018585667	0	50	-1.0	-57.78	401.27	10.15	-47.63
CN1C=CC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=N1	REAL300018585668	0	44	-1.0	-54.98	353.03	7.85	-47.13
CC(C)(C)C1=CC=C(C(NCC2=NNC3=CC=CC=C32)C(=O)[O-])C=C1	REAL300018585669	0	47	-1.0	-56.01	379.71	8.85	-47.16
CC(C)(C)C1=CC=C(C(NCC2=C3C=CC=CC3=NN2)C(=O)[O-])C=C1	REAL300018585669	1	47	-1.0	-50.33	379.56	8.84	-41.49
CN(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1F	REAL300018585670	0	53	0.0	-34.64	411.20	10.78	-23.86
CC(C)(C)C1=CC=C(C(NCC2=NC=CN2CC(F)(F)F)C(=O)[O-])C=C1	REAL300018585671	0	47	-1.0	-53.79	388.42	9.66	-44.13
CC1CCCCC1[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CC1	REAL300018585672	0	67	1.0	-72.83	454.12	13.91	-58.92
CC1CCCCC1[NH+]1CCC(NC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CC1	REAL300018585672	1	66	0.0	-53.60	454.92	12.99	-40.61
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C3OC(C)(C)CC3=C2)C(=O)[O-])C=C1	REAL300018585673	0	56	0.0	-32.71	429.03	12.51	-20.20
CC1=NSC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585674	0	43	-1.0	-47.05	358.98	8.68	-38.37
CC(C)(C)C1=CC=C(C(NCC2=COC(C3=CC=CC=C3)=N2)C(=O)[O-])C=C1	REAL300018585675	0	50	-1.0	-59.90	409.05	8.71	-51.19
CC(C)(C)C1=CC=C(C(NCC2=CSC(C3=CC=CS3)=N2)C(=O)[O-])C=C1	REAL300018585676	0	47	-1.0	-55.24	407.70	9.98	-45.26
CC(CC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585677	0	48	0.0	-28.26	372.18	11.43	-16.83
CC1=CSC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=N1	REAL300018585678	0	43	-1.0	-48.80	358.97	8.01	-40.79
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CC(C(F)(F)F)=C1	REAL300018585679	0	52	0.0	-31.46	417.89	11.50	-19.96
CC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585680	0	47	0.0	-30.92	356.56	9.91	-21.01
CC(CSC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585681	0	54	0.0	-31.12	406.45	11.97	-19.15
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)N1C	REAL300018585682	0	52	-1.0	-51.87	411.04	9.31	-42.56
CC(C)(C)C1=CC=C(C(NCC2=NC(C3=CC=CC=C3)=CN2)C(=O)[O-])C=C1	REAL300018585683	0	51	-1.0	-60.89	410.24	10.55	-50.34
CC(C)OCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585684	0	51	0.0	-26.39	382.55	9.71	-16.68
CC(C)COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1	REAL300018585685	0	58	0.0	-31.55	444.57	12.99	-18.56
COCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1	REAL300018585686	0	56	0.0	-34.28	436.60	10.76	-23.52
COCC(CC(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585687	0	54	0.0	-26.54	396.40	9.85	-16.69
CC(C)(C)C1=CC=C(C([NH2+]CC2CCCC(C)(C)C2)C(=O)[O-])C=C1	REAL300018585688	0	57	0.0	-31.13	406.58	12.47	-18.66
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(OC(F)F)C(Cl)=C2)C(=O)[O-])C=C1	REAL300018585689	0	49	0.0	-34.58	406.90	11.39	-23.19
CC1=CC(N(C)C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585690	0	56	0.0	-28.57	415.70	12.20	-16.37
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C3CCCC3=C2)C(=O)[O-])C=C1	REAL300018585691	0	52	0.0	-29.65	397.15	13.18	-16.47
CC1=CC=CC=C1CC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585692	0	54	0.0	-32.75	400.97	12.98	-19.77
CC1=CC=CC(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585693	0	54	0.0	-27.89	403.06	13.17	-14.72
COC1=CC2=C(C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1)OCO2	REAL300018585694	0	52	0.0	-32.69	405.78	9.28	-23.41
COC1=CC2=C(C=C1CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1)OCO2	REAL300018585694	1	51	-1.0	-50.08	405.44	8.18	-41.90
COC1=CC(Cl)=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1OC	REAL300018585695	0	53	0.0	-31.53	417.95	10.81	-20.72
COC1=CC(Cl)=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1OC	REAL300018585695	1	52	-1.0	-50.87	423.09	9.93	-40.94
COC1=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)SC=C1	REAL300018585696	0	45	-1.0	-56.17	372.55	8.67	-47.50
COC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)SC=C1	REAL300018585696	1	46	0.0	-27.09	369.78	9.62	-17.47
CC(C)COC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585697	0	58	0.0	-28.59	442.63	12.93	-15.66
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(F)C3=CC=CC=C23)C(=O)[O-])C=C1	REAL300018585698	0	51	0.0	-30.30	396.79	13.40	-16.90
CC(C)(C)C1=CC=C(C([NH2+]CCC2CCOCC2)C(=O)[O-])C=C1	REAL300018585699	0	52	0.0	-33.43	383.69	9.78	-23.65
CC(C)(C)C1=CC=C(C([NH2+]CC2CCSCC2)C(=O)[O-])C=C1	REAL300018585700	0	49	0.0	-32.39	372.20	11.31	-21.08
CC(C)(C)C1=CC=C(C([NH2+]CC2CCCCCC2)C(=O)[O-])C=C1	REAL300018585701	0	54	0.0	-30.78	382.46	12.01	-18.77
CC(C)(C)C1=CC=C(C([NH2+]CC2=C3OC(C)(C)CC3=CC=C2)C(=O)[O-])C=C1	REAL300018585702	0	56	0.0	-32.44	427.60	12.45	-19.99
CC(C)(C)C1=CC=C(C(NCC2=NC3=C(CCCC3)S2)C(=O)[O-])C=C1	REAL300018585703	0	50	-1.0	-51.96	399.62	9.92	-42.04
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=NC=C2Br)C(=O)[O-])C=C1	REAL300018585704	0	44	0.0	-26.12	362.46	10.07	-16.05
CC(C)(C)C1=CC=C(C(NCC2=CC=NC=C2Br)C(=O)[O-])C=C1	REAL300018585704	1	43	-1.0	-48.16	363.63	9.03	-39.13
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=NC=C2Cl)C(=O)[O-])C=C1	REAL300018585705	0	44	0.0	-26.71	358.86	9.96	-16.75
CC(C)(C)C1=CC=C(C(NCC2=CC=NC=C2Cl)C(=O)[O-])C=C1	REAL300018585705	1	43	-1.0	-48.19	360.01	8.92	-39.27
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC(F)=CC(Br)=C2)C(=O)[O-])C=C1	REAL300018585706	0	45	0.0	-31.45	377.97	11.92	-19.53
CC1=CC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=NN1C	REAL300018585707	0	47	-1.0	-59.58	374.99	8.40	-51.18
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585708	0	51	0.0	-28.39	398.31	13.34	-15.05
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=N1	REAL300018585709	0	49	0.0	-32.94	382.62	9.79	-23.15
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=N1	REAL300018585709	1	48	-1.0	-45.17	384.05	8.77	-36.40
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC(N3C=CC=N3)=C2)C(=O)[O-])C=C1	REAL300018585710	0	52	0.0	-38.66	408.66	12.43	-26.23
CC1=CC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=NO1	REAL300018585711	0	43	-1.0	-57.17	349.56	8.37	-48.80
CCN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585712	0	47	-1.0	-54.35	369.26	10.40	-43.95
CC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)N1C	REAL300018585713	0	47	-1.0	-54.89	373.21	9.17	-45.72
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC3=CC=NC=C3C=C2)C(=O)[O-])C=C1	REAL300018585714	0	50	0.0	-34.70	392.62	11.74	-22.96
CC1=C(Br)SC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585715	0	44	-1.0	-47.11	384.17	10.64	-36.47
CC1=C(Br)SC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585715	1	45	0.0	-28.33	383.11	11.70	-16.63
CC(C)(C)C1=CC=C(C(NCC2=CN=C3CCCN23)C(=O)[O-])C=C1	REAL300018585716	0	48	-1.0	-49.62	376.16	9.73	-39.89
CC(C)(C)C1=CC=C(C([NH2+]C2CCN(S(C)(=O)=O)CC2)C(=O)[O-])C=C1	REAL300018585717	0	53	0.0	-43.43	403.93	7.03	-36.40
CC(C)(C)C1=CC=C(C(NCC2=CC=C(F)C=N2)C(=O)[O-])C=C1	REAL300018585718	0	43	-1.0	-49.84	352.60	8.41	-41.43
CC1=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)SC=N1	REAL300018585719	0	43	-1.0	-49.78	356.84	7.97	-41.81
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)SC=N1	REAL300018585719	1	44	0.0	-29.28	352.27	8.94	-20.34
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585720	0	49	0.0	-31.28	385.58	10.57	-20.71
CC(CC1=CN=CC=N1)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585721	0	49	0.0	-36.58	370.75	8.68	-27.90
CC(C)(C)C1=CC=C(C([NH2+]CC2=CN=C(C(C)(C)C)N=C2)C(=O)[O-])C=C1	REAL300018585722	0	55	0.0	-33.30	423.22	11.22	-22.08
CC(C)(C)C1=CC=C(C(NCC2=CN=C(C(C)(C)C)N=C2)C(=O)[O-])C=C1	REAL300018585722	1	54	-1.0	-45.49	422.72	10.14	-35.35
CC1=NOC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585723	0	43	-1.0	-52.30	349.56	8.41	-43.89
COC1=CC=CC=C1N1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CC1	REAL300018585724	0	61	0.0	-32.06	447.45	11.14	-20.92
CC1=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=CO1	REAL300018585725	0	44	-1.0	-52.52	352.58	9.05	-43.47
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C(Cl)=C1	REAL300018585726	0	48	0.0	-24.63	383.78	12.31	-12.32
CC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C(Cl)=C1	REAL300018585726	1	47	-1.0	-48.89	384.36	11.25	-37.64
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C([N+](=O)[O-])C(Cl)=C2)C(=O)[O-])C=C1	REAL300018585727	0	47	0.0	-40.84	392.28	12.31	-28.53
CC(C)(C)C1=CC=C(C([NH2+]CCC2=CC=CC(Cl)=C2)C(=O)[O-])C=C1	REAL300018585728	0	48	0.0	-34.33	389.83	12.55	-21.78
CC1=CC=C(C2=NC=C(CNC(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)S2)C=C1	REAL300018585729	0	53	-1.0	-51.89	439.10	11.90	-39.99
CC1=CC=C(C2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)S2)C=C1	REAL300018585729	1	54	0.0	-32.19	438.01	12.96	-19.23
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC(Cl)=CC3=CC=CN=C32)C(=O)[O-])C=C1	REAL300018585730	0	50	0.0	-27.77	408.06	12.30	-15.47
CC(C)(C)C1=CC=C(C([NH2+]CC2=C(Cl)C=CC3=CC=CN=C32)C(=O)[O-])C=C1	REAL300018585731	0	50	0.0	-29.11	404.04	12.15	-16.96
CC(C)(C)C1=CC=C(C(NCC2=C(Cl)C=CC3=CC=CN=C32)C(=O)[O-])C=C1	REAL300018585731	1	49	-1.0	-61.16	406.13	11.20	-49.96
CS(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1	REAL300018585732	0	50	0.0	-45.10	403.83	9.86	-35.24
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C([N+](=O)[O-])C=C2Cl)C(=O)[O-])C=C1	REAL300018585733	0	47	0.0	-29.77	390.59	12.32	-17.45
CC(C)(C)C1=CC=C(C(NCC2=CC=C([N+](=O)[O-])C=C2Cl)C(=O)[O-])C=C1	REAL300018585733	1	46	-1.0	-45.03	392.58	11.41	-33.62
CC(C)(C)C1=CC=C(C(NCC2=CC=C(C3=C(F)C=CC=C3F)O2)C(=O)[O-])C=C1	REAL300018585734	0	51	-1.0	-60.05	427.36	12.27	-47.78
CC1=CC(F)=CC=C1C1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)O1	REAL300018585735	0	54	-1.0	-48.73	437.35	12.78	-35.95
CCC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)O2)C=C1	REAL300018585736	0	57	-1.0	-51.93	453.28	13.47	-38.46
CCC1CC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CCO1	REAL300018585737	0	52	0.0	-30.54	382.80	9.82	-20.72
CC(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CCO1	REAL300018585738	0	55	0.0	-30.61	400.62	10.38	-20.23
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C3CCCCC3=C2)C(=O)[O-])C=C1	REAL300018585739	0	55	0.0	-28.98	412.36	13.70	-15.28
CC(C)(C)C1=CC=C(C([NH2+]C2CCC(C3CCCCC3)CC2)C(=O)[O-])C=C1	REAL300018585740	0	64	0.0	-27.61	440.81	14.44	-13.17
CC(C)CC(C)CC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585741	0	59	0.0	-30.88	422.43	12.62	-18.26
CC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1	REAL300018585742	0	54	0.0	-32.85	409.01	13.25	-19.60
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1C(C)(C)C	REAL300018585743	0	61	0.0	-30.66	450.97	13.22	-17.44
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)O1	REAL300018585744	0	48	-1.0	-48.27	387.57	8.16	-40.11
CC(C)(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585745	0	58	0.0	-32.91	432.01	12.41	-20.50
CC(C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1)C1CCCCC1	REAL300018585746	0	57	0.0	-30.98	407.47	12.69	-18.29
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(S(N)(=O)=O)C=C2)C(=O)[O-])C=C1	REAL300018585747	0	50	0.0	-39.17	405.79	6.23	-32.94
CC1=CN=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)O1	REAL300018585748	0	43	-1.0	-53.90	349.84	5.82	-48.08
CC(C)(C)C1=CC=C(C([NH2+]C2CCC3=CC=CC(Cl)=C3C2)C(=O)[O-])C=C1	REAL300018585749	0	52	0.0	-33.39	402.87	13.20	-20.19
CC1=CNC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=N1	REAL300018585750	0	44	-1.0	-57.29	352.67	7.57	-49.72
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C(C)=C1	REAL300018585751	0	55	0.0	-29.67	417.77	12.10	-17.57
COC1=CC(C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585752	0	52	0.0	-26.13	399.21	11.23	-14.90
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2N)C(=O)[O-])C=C1	REAL300018585753	0	47	0.0	-30.08	393.25	10.35	-19.73
CC(C)(C)C1=CC=C(C([NH2+]C2CCC(C3=CC=C(F)C=C3)C2)C(=O)[O-])C=C1	REAL300018585754	0	55	0.0	-32.91	417.02	13.67	-19.24
CC1=NC(C)=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)O1	REAL300018585755	0	46	-1.0	-46.64	369.15	6.32	-40.32
COCC1=CSC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585756	0	48	-1.0	-51.78	398.19	9.04	-42.74
COCC1=CSC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585756	1	49	0.0	-31.41	397.11	10.10	-21.31
CCCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)S1	REAL300018585757	0	50	-1.0	-47.53	405.25	11.60	-35.93
CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)S1	REAL300018585757	1	51	0.0	-27.53	406.71	12.73	-14.80
CC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)N=C1	REAL300018585758	0	46	-1.0	-57.52	369.04	9.05	-48.47
CC(C)(C)C1=CC=C(C(NCC2=CC=NS2)C(=O)[O-])C=C1	REAL300018585759	0	40	-1.0	-49.93	337.19	8.10	-41.83
CC(C)N1C=CN=C1CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585760	0	50	-1.0	-57.73	393.24	10.10	-47.63
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=CC=C1[N+](=O)[O-]	REAL300018585761	0	50	0.0	-32.70	388.11	12.26	-20.44
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CC=C1Br	REAL300018585762	0	48	0.0	-31.18	391.11	12.45	-18.73
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CC=C1Cl	REAL300018585763	0	49	0.0	-33.20	397.15	11.12	-22.08
CC1=CC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CS1	REAL300018585764	0	44	-1.0	-46.64	362.02	9.90	-36.74
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CS1	REAL300018585764	1	45	0.0	-28.83	361.53	10.96	-17.87
CC(C)(C)C1=CC=C(C(NCC2=C3OC=CC3=CC=C2)C(=O)[O-])C=C1	REAL300018585765	0	47	-1.0	-58.80	380.02	10.54	-48.26
CC(C)(C)C1=CC=C(C([NH2+]CC2=C3OC=CC3=CC=C2)C(=O)[O-])C=C1	REAL300018585765	1	48	0.0	-27.46	377.01	11.53	-15.93
CC(C)(C)C1=CC=C(C(NCC2=NN(C3=CC=CC=C3)C=C2)C(=O)[O-])C=C1	REAL300018585766	0	51	-1.0	-61.83	411.52	11.35	-50.48
CC(C)(C)C1=CC=C(C(NCC2=CN=C(C(F)(F)F)S2)C(=O)[O-])C=C1	REAL300018585767	0	43	-1.0	-45.98	378.74	8.62	-37.36
CC1CSCC1[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585768	0	46	0.0	-31.70	347.54	10.82	-20.88
CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585769	0	51	0.0	-30.34	393.61	10.33	-20.01
CC(C)(C)C1=CC=C(C(NCC2=NN3CCCCC3=C2)C(=O)[O-])C=C1	REAL300018585770	0	51	-1.0	-56.17	395.82	9.49	-46.68
CCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585771	0	51	0.0	-29.94	394.50	12.70	-17.24
COC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)S1	REAL300018585772	0	44	-1.0	-48.90	370.18	5.82	-43.08
CC(C)(C)C1=CC=C(C([NH2+]C2CC3=CC=C(Cl)C=C3C2)C(=O)[O-])C=C1	REAL300018585773	0	49	0.0	-33.10	390.14	12.84	-20.26
CC1=NC=CN=C1CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585774	0	45	-1.0	-54.76	359.40	7.07	-47.69
CC(C)(C)C1=CC=C(C([NH2+]C2CCC3(CC3)CC2)C(=O)[O-])C=C1	REAL300018585775	0	52	0.0	-30.85	381.76	11.93	-18.92
CC(C)(C)C1=CC=C(C(NCC2=CC3=C(C=N2)OCCO3)C(=O)[O-])C=C1	REAL300018585776	0	49	-1.0	-56.16	390.75	7.59	-48.57
CC(C)(C)C1=CC=C(C([NH2+]CC2=CN=C3C=CC(Cl)=CN23)C(=O)[O-])C=C1	REAL300018585777	0	48	0.0	-31.98	393.85	12.17	-19.81
CC(C)(C)C1=CC=C(C([NH2+]C2C[C@@H]3CC[C@@H](C3)C2)C(=O)[O-])C=C1	REAL300018585778	0	52	0.0	-27.00	353.64	12.12	-14.88
CC1=CC=CN2C(CNC(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)=CN=C12	REAL300018585779	0	50	-1.0	-52.09	400.68	11.32	-40.77
CC1=CC=CN2C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)=CN=C12	REAL300018585779	1	51	0.0	-35.04	399.91	12.29	-22.75
CCN1N=CN=C1CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585780	0	46	-1.0	-48.97	368.31	9.28	-39.69
CN1C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CN=C1Cl	REAL300018585781	0	45	0.0	-33.81	366.61	10.10	-23.71
CN1C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CN=C1Cl	REAL300018585781	1	44	-1.0	-49.62	369.01	9.08	-40.54
CN1C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CN=C1Br	REAL300018585782	0	45	0.0	-33.83	370.90	10.12	-23.71
CN1C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CN=C1Br	REAL300018585782	1	44	-1.0	-49.67	373.06	9.15	-40.52
CC(C)(C)C1=CC=C(C(NCC2=CN(C3=CC=C(F)C=C3)N=N2)C(=O)[O-])C=C1	REAL300018585783	0	50	-1.0	-59.60	411.71	10.18	-49.42
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC(C(F)(F)F)=NN2)C(=O)[O-])C=C1	REAL300018585784	0	45	0.0	-34.24	372.65	8.60	-25.64
CC(C)(C)C1=CC=C(C(NCC2=CC(C(F)(F)F)=NN2)C(=O)[O-])C=C1	REAL300018585784	1	44	-1.0	-44.43	373.45	7.62	-36.81
CC1=CN=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)N1C	REAL300018585785	0	47	-1.0	-58.88	372.95	9.07	-49.81
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC3=C(F)C=CC=C3N2)C(=O)[O-])C=C1	REAL300018585786	0	49	0.0	-35.62	389.98	11.28	-24.34
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC3=CC=C(F)C=C3N2)C(=O)[O-])C=C1	REAL300018585787	0	49	0.0	-32.66	387.96	11.22	-21.44
CCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=N1	REAL300018585788	0	50	-1.0	-47.63	400.12	7.77	-39.86
CC1=C(Cl)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585789	0	48	0.0	-28.17	379.12	12.20	-15.97
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC3=CC=NC=C3S2)C(=O)[O-])C=C1	REAL300018585790	0	47	0.0	-30.64	382.41	10.98	-19.66
CC(C)(C)C1=CC=C(C(NCC2=CC3=CC=NC=C3S2)C(=O)[O-])C=C1	REAL300018585790	1	46	-1.0	-50.59	384.52	10.04	-40.55
CC1=CC=CC2=NC=C(CNC(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)N21	REAL300018585791	0	50	-1.0	-51.60	390.86	11.26	-40.34
CC1=CC=CC2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)N21	REAL300018585791	1	51	0.0	-28.80	381.22	11.85	-16.95
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585792	0	57	0.0	-35.84	431.21	11.91	-23.93
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585793	0	57	0.0	-31.24	425.82	13.25	-17.99
C=CCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585794	0	54	0.0	-30.13	403.03	12.43	-17.70
CC1=CC(Cl)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585795	0	48	0.0	-32.13	389.73	12.43	-19.70
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1	REAL300018585796	0	52	0.0	-31.78	406.68	11.00	-20.78
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585797	0	57	0.0	-24.79	406.55	10.63	-14.16
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC3=CC=CC(F)=C3N=C2)C(=O)[O-])C=C1	REAL300018585798	0	50	0.0	-35.29	399.01	11.70	-23.59
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CC2=CC=CN=C12	REAL300018585799	0	53	0.0	-32.77	411.54	12.43	-20.34
CC(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C1	REAL300018585800	0	57	0.0	-31.10	406.28	12.34	-18.76
CC1=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)SN=N1	REAL300018585801	0	42	-1.0	-46.59	351.84	7.37	-39.22
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1C	REAL300018585802	0	58	0.0	-31.41	444.54	13.04	-18.37
COC1=C(C)C=NC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1C	REAL300018585803	0	53	-1.0	-48.91	413.69	8.96	-39.95
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585804	0	55	0.0	-27.77	425.42	12.90	-14.87
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C1	REAL300018585805	0	54	0.0	-30.82	388.79	11.88	-18.94
CC(C)(C)C1=CC=C(C(NCC2=CC=C(S(C)(=O)=O)S2)C(=O)[O-])C=C1	REAL300018585806	0	47	-1.0	-54.58	404.16	6.87	-47.71
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC(F)=C2N)C(=O)[O-])C=C1	REAL300018585807	0	47	0.0	-29.04	367.61	9.39	-19.65
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CCN1CC1=CC=CC=C1	REAL300018585808	0	63	0.0	-30.18	459.53	12.40	-17.78
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300018585808	1	64	1.0	-74.84	451.75	13.98	-60.86
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300018585808	1	64	1.0	-73.41	462.56	14.53	-58.88
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(C(F)F)C=C2)C(=O)[O-])C=C1	REAL300018585809	0	48	0.0	-34.80	385.78	12.20	-22.60
CC(C)(C)C1=CC=C(C(NCC2=CC3=CC(Cl)=CN=C3O2)C(=O)[O-])C=C1	REAL300018585810	0	46	-1.0	-50.34	389.57	8.11	-42.23
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC3=C2CCC3)C(=O)[O-])C=C1	REAL300018585811	0	52	0.0	-28.43	394.50	13.05	-15.38
CC(C)(C)C1=CC=C(C(NCC2=NC(Cl)=CS2)C(=O)[O-])C=C1	REAL300018585812	0	40	-1.0	-46.17	354.39	7.78	-38.39
COC1=NSC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585813	0	44	-1.0	-47.74	369.94	6.13	-41.61
CC(C)(C)C1=CC=C(C(NCC2=NC=CC3=CC=CC=C32)C(=O)[O-])C=C1	REAL300018585814	0	49	-1.0	-54.39	388.82	10.48	-43.91
CC(C)(C)C1=CC=C(C([NH2+]CC2=NC=CC3=CC=CC=C32)C(=O)[O-])C=C1	REAL300018585814	1	50	0.0	-26.11	384.72	11.43	-14.68
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=NN1C	REAL300018585815	0	48	0.0	-33.71	370.19	9.41	-24.30
CCN(CC)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1F	REAL300018585816	0	59	0.0	-34.70	452.08	12.44	-22.26
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585817	0	56	0.0	-40.73	428.11	13.75	-26.98
CC(C)(C)C1=CC=C(C([NH2+]C2CC3CCC(C3)C2)C(=O)[O-])C=C1	REAL300018585818	0	52	0.0	-27.17	354.12	12.12	-15.05
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CC(C2=CC=CC=C2)C1	REAL300018585819	0	61	0.0	-26.95	425.24	14.55	-12.40
CC(C)(C)C1=CC=C(C(NCC2=CN=C(C3CC3)O2)C(=O)[O-])C=C1	REAL300018585820	0	47	-1.0	-52.43	380.04	7.53	-44.90
CC(C)(C)C1=CC=C(C([NH2+]C2CC(C(C)(C)C)C2)C(=O)[O-])C=C1	REAL300018585821	0	54	0.0	-30.05	390.62	11.69	-18.36
CC(C)(C)C1=CC=C(C(NCC2=NC3=CC=C(F)C=C3S2)C(=O)[O-])C=C1	REAL300018585822	0	46	-1.0	-49.04	389.32	9.67	-39.37
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CC2=CC=CC=C21	REAL300018585823	0	55	0.0	-32.77	426.09	12.86	-19.91
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585824	0	51	0.0	-32.95	397.90	9.67	-23.28
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585825	0	52	0.0	-31.77	409.36	11.56	-20.21
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1	REAL300018585826	0	55	0.0	-34.92	417.08	11.85	-23.07
CN1N=C(C2CC2)C=C1CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585827	0	51	-1.0	-45.24	403.39	9.84	-35.40
CC(C)(C)C1=CC=C(C([NH2+]C2CC[N@@H+]3CCCC3C2)C(=O)[O-])C=C1	REAL300018585828	0	55	1.0	-74.71	385.78	11.74	-62.97
CC(C)(C)C1=CC=C(C([NH2+]C2CC[N@H+]3CCCC3C2)C(=O)[O-])C=C1	REAL300018585828	1	55	1.0	-71.31	391.30	11.50	-59.81
CC(C)(C)C1=CC=C(C(NC2CC[N@@H+]3CCCC3C2)C(=O)[O-])C=C1	REAL300018585828	1	54	0.0	-52.24	389.58	10.54	-41.70
CC(C)(C)C1=CC=C(C(NC2CC[N@H+]3CCCC3C2)C(=O)[O-])C=C1	REAL300018585828	1	54	0.0	-53.46	391.25	11.00	-42.46
CC(C)(C)C1=CC=C(C([NH2+]C2CCC3(CCCCC3)CC2)C(=O)[O-])C=C1	REAL300018585829	0	61	0.0	-30.54	417.66	13.07	-17.47
CC([NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1)C(C)C1=CC=CC=C1	REAL300018585830	0	54	0.0	-31.71	400.70	12.87	-18.84
CC(C)(C)C1=CC=C(C([NH2+]C2CC3=C(C2)C2=CC=CC=C2N3)C(=O)[O-])C=C1	REAL300018585831	0	53	0.0	-34.15	403.43	12.26	-21.89
COC1=CC=CC2=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)C=CC=C12	REAL300018585832	0	55	0.0	-29.96	420.93	12.75	-17.21
CC(C)(C)C1=CC=C(C(NCC2=CC=NN2CC2CC2)C(=O)[O-])C=C1	REAL300018585833	0	51	-1.0	-49.26	406.81	10.28	-38.98
CC(CCC1=CC=CN=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585834	0	53	0.0	-33.23	403.24	11.57	-21.66
CC(C)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585835	0	54	0.0	-29.47	410.51	13.14	-16.33
CN1N=CN=C1CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585836	0	43	-1.0	-42.93	345.43	8.39	-34.54
CC(C)(C)C1=CC=C(C(NCC2=CC=C(S(N)(=O)=O)O2)C(=O)[O-])C=C1	REAL300018585837	0	46	-1.0	-59.97	390.04	3.34	-56.63
CC(C)(C)C1=CC=C(C([NH2+]C2CC=C(C3=CC=C(F)C=C3)CC2)C(=O)[O-])C=C1	REAL300018585838	0	56	0.0	-34.09	428.90	14.24	-19.85
CC(C)(C)C1=CC=C(C([NH2+]C2CCC3(CCOCC3)CC2)C(=O)[O-])C=C1	REAL300018585839	0	59	0.0	-32.91	410.47	10.75	-22.16
COC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1C	REAL300018585840	0	51	0.0	-31.68	390.84	9.37	-22.31
CCC1=CNC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=N1	REAL300018585841	0	47	-1.0	-57.98	375.40	8.30	-49.68
CC(C)(C)C1=CC=C(C([NH2+]CCC2=CC=C(F)C=C2Cl)C(=O)[O-])C=C1	REAL300018585842	0	48	0.0	-32.15	391.98	12.49	-19.66
CC(C)(C)C1=CC=C(C(NCC2=CC3=CN=CC=C3O2)C(=O)[O-])C=C1	REAL300018585843	0	46	-1.0	-49.08	372.76	8.93	-40.15
CC(C)(C)C1=CC=C(C(NCC2=CC=C(C(F)(F)F)S2)C(=O)[O-])C=C1	REAL300018585844	0	44	-1.0	-44.63	381.94	10.49	-34.14
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(C(F)(F)F)S2)C(=O)[O-])C=C1	REAL300018585844	1	45	0.0	-34.16	382.45	11.57	-22.59
CC1=C2C=C(CNC(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)NC2=CC=C1	REAL300018585845	0	51	-1.0	-51.93	405.47	10.80	-41.13
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)NC2=CC=C1	REAL300018585845	1	52	0.0	-32.08	404.43	11.85	-20.23
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CC1	REAL300018585846	0	55	0.0	-33.87	403.36	10.55	-23.32
CC(C)(C)C1=CC=C(C([NH2+]CC2=CSC(C(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018585847	0	45	0.0	-31.02	382.21	11.41	-19.61
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C(C)=C1	REAL300018585848	0	58	0.0	-29.19	434.26	12.74	-16.45
CC1=C(C)NC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=N1	REAL300018585849	0	47	-1.0	-53.42	371.24	8.00	-45.42
CC1=CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CC1	REAL300018585850	0	49	0.0	-30.72	362.17	11.14	-19.58
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1OC1CC1	REAL300018585851	0	57	0.0	-34.67	441.37	12.13	-22.54
CC(C)(C)C1=CC=C(C([NH2+]C2CCC3(CCCC3)CC2)C(=O)[O-])C=C1	REAL300018585852	0	58	0.0	-31.07	408.13	12.76	-18.31
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(C(F)F)N=C2)C(=O)[O-])C=C1	REAL300018585853	0	47	0.0	-34.40	381.01	10.35	-24.05
CC(C)(C)C1=CC=C(C([NH2+]C2CCC3=CC=CC=C3CC2)C(=O)[O-])C=C1	REAL300018585854	0	55	0.0	-30.50	402.13	13.18	-17.32
CC(C)(C)C1=CC=C(C(NCC2=NC=C(Br)S2)C(=O)[O-])C=C1	REAL300018585855	0	40	-1.0	-45.29	358.87	8.15	-37.14
CCC1(C)CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CC1	REAL300018585856	0	57	0.0	-30.88	398.55	11.98	-18.90
CC(C)(C)C1=CC=C(C([NH2+]C2CCCC3=CC=CC=C3C2)C(=O)[O-])C=C1	REAL300018585857	0	55	0.0	-34.58	401.91	13.22	-21.36
CN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C(C(F)F)=N1	REAL300018585858	0	48	0.0	-27.55	383.70	9.94	-17.61
CN1C=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C(C(F)F)=N1	REAL300018585858	1	47	-1.0	-52.40	382.79	8.95	-43.45
CC([NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1)C1CCCCCC1	REAL300018585859	0	57	0.0	-28.49	394.35	12.43	-16.06
CC(NC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018585860	0	56	-1.0	-50.21	433.22	12.49	-37.72
CCC1(CC)CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CC1	REAL300018585861	0	60	0.0	-28.45	412.79	12.49	-15.96
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC3=C2CCOC3)C(=O)[O-])C=C1	REAL300018585862	0	53	0.0	-29.25	397.03	11.20	-18.05
CC(C)(C)C1=CC=C(C([NH2+]CC2CC2C2=CC=C(F)C=C2)C(=O)[O-])C=C1	REAL300018585863	0	52	0.0	-35.98	400.48	13.16	-22.82
CC(CC1=COC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585864	0	54	0.0	-38.06	413.84	12.91	-25.15
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC(S(N)(=O)=O)=C2)C(=O)[O-])C=C1	REAL300018585865	0	50	0.0	-35.68	403.90	6.15	-29.53
CC(C)(C)C1=CC=C(C(NCC2=CC=CC(S(N)(=O)=O)=C2)C(=O)[O-])C=C1	REAL300018585865	1	49	-1.0	-55.26	406.90	5.16	-50.10
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585866	0	50	-1.0	-49.84	391.90	9.48	-40.36
CC1=CC=C2C=C(CNC(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)NC2=C1	REAL300018585867	0	51	-1.0	-51.84	405.93	10.81	-41.03
CC1=CC=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)NC2=C1	REAL300018585867	1	52	0.0	-31.37	404.84	11.86	-19.51
CC(C)(C)C1=CC=C(C([NH2+]CC2=C3CCCN3N=C2)C(=O)[O-])C=C1	REAL300018585868	0	49	0.0	-35.06	378.07	9.87	-25.19
CC(C)(C)C1=CC=C(C(NCC2=NN3CCCC3=C2)C(=O)[O-])C=C1	REAL300018585869	0	48	-1.0	-57.27	376.71	8.65	-48.62
CC(C)(C)C1=CC=C(C(NCC2=NC=C(C(F)(F)F)S2)C(=O)[O-])C=C1	REAL300018585870	0	43	-1.0	-41.79	375.79	8.45	-33.34
CC(C)(C)C1=CC=C(C([NH2+]C2CCCCC(C3=CC=CC=C3)C2)C(=O)[O-])C=C1	REAL300018585871	0	61	0.0	-32.99	440.10	14.56	-18.43
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C1	REAL300018585872	0	54	0.0	-30.24	393.22	12.03	-18.21
CC(C)(C)C1=CC=C(C(NCC2=CC3=CC=CN=C3O2)C(=O)[O-])C=C1	REAL300018585873	0	46	-1.0	-55.34	372.80	7.61	-47.73
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CC=C1N1C=NC=N1	REAL300018585874	0	54	0.0	-35.55	420.55	14.72	-20.83
CC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CC1	REAL300018585875	0	54	0.0	-30.71	381.11	11.62	-19.09
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CC1	REAL300018585876	0	57	0.0	-30.67	399.63	12.26	-18.41
CC(C)(C)C1=CC=C(C([NH2+]C2CCCC(C)(C)CC2)C(=O)[O-])C=C1	REAL300018585877	0	57	0.0	-28.34	390.63	11.81	-16.53
CC(C)(C)C1=CC=C(C([NH2+]C2CCCC(C(C)(C)C)CC2)C(=O)[O-])C=C1	REAL300018585878	0	63	0.0	-32.10	430.70	13.06	-19.04
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CCN1C	REAL300018585879	0	53	0.0	-30.10	382.70	8.65	-21.45
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CC[N@@H+]1C	REAL300018585879	1	54	1.0	-72.58	386.27	10.99	-61.59
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CC[N@H+]1C	REAL300018585879	1	54	1.0	-72.37	385.48	10.96	-61.41
CC(C)(C)C1=CC=C(C(NCC2=CC3=CC(F)=CC=C3O2)C(=O)[O-])C=C1	REAL300018585880	0	47	-1.0	-47.81	385.51	10.75	-37.06
CC([NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1)C1CCCO1	REAL300018585881	0	49	0.0	-26.30	361.04	9.05	-17.25
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(OCC(F)F)C=C2)C(=O)[O-])C=C1	REAL300018585882	0	52	0.0	-37.25	415.98	11.81	-25.44
COCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585883	0	52	0.0	-32.34	406.67	10.99	-21.35
CN(C)CC1=NC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CS1	REAL300018585884	0	51	-1.0	-51.88	412.71	6.83	-45.05
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585885	0	62	0.0	-37.99	458.22	12.19	-25.80
CC1=CC=C(CC[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1	REAL300018585886	0	51	0.0	-34.23	394.50	12.72	-21.51
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1OC	REAL300018585887	0	56	0.0	-32.29	423.17	11.00	-21.29
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC=C2C2CC2)C(=O)[O-])C=C1	REAL300018585888	0	52	0.0	-28.47	390.82	13.15	-15.32
CC1=C(Br)C=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)S1	REAL300018585889	0	44	-1.0	-49.68	385.26	10.71	-38.97
CC1=C(Br)C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)S1	REAL300018585889	1	45	0.0	-29.67	384.18	11.77	-17.90
CC(C)(C)C1=CC=C(C([NH2+]CCC2=CC=C(F)C=C2F)C(=O)[O-])C=C1	REAL300018585890	0	48	0.0	-33.19	384.99	12.14	-21.05
CC1=CC(C)=CC(CC[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585891	0	54	0.0	-33.80	414.60	13.33	-20.47
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C(C)=C1OC	REAL300018585892	0	62	0.0	-32.61	459.71	12.32	-20.29
COC1=CC=C(N2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)C=N2)C=C1	REAL300018585893	0	56	0.0	-33.23	437.99	11.72	-21.51
CC(CCC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585894	0	51	0.0	-31.60	398.41	12.31	-19.29
COCCC1=CC=C(OCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1	REAL300018585895	0	62	0.0	-28.57	472.00	12.00	-16.57
CC(C)(C)C1=CC=C(C([NH2+]C2CCCC(C3=CC=C(Cl)C=C3)C2)C(=O)[O-])C=C1	REAL300018585896	0	58	0.0	-30.55	436.61	14.76	-15.79
CC(C)(C)C1=CC=C(C(NCC2=CC(C3=CC=CC=N3)=NN2)C(=O)[O-])C=C1	REAL300018585897	0	50	-1.0	-55.00	408.62	8.50	-46.50
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585898	0	51	0.0	-39.03	388.28	10.27	-28.76
CN1N=CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)=CN=C21	REAL300018585899	0	50	0.0	-37.79	394.58	10.36	-27.43
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585900	0	54	0.0	-29.57	419.02	13.46	-16.11
COCC(CC1CCOCC1)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585901	0	59	0.0	-29.94	423.91	10.24	-19.70
CN1C=C(CCC[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=N1	REAL300018585902	0	51	0.0	-35.58	397.41	10.60	-24.98
CN1CCN(C2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)C=N2)CC1	REAL300018585903	0	60	0.0	-33.96	453.66	9.52	-24.44
C[NH+]1CCN(C2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)C=N2)CC1	REAL300018585903	1	61	1.0	-69.54	457.88	11.91	-57.63
CC(C)(C)C1=CC=C(C([NH2+]C2CC=C(C3=CC=C(Cl)C=C3)CC2)C(=O)[O-])C=C1	REAL300018585904	0	56	0.0	-33.66	440.06	14.72	-18.94
CC1CCC2=C(C1)SC(CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1)=N2	REAL300018585905	0	53	-1.0	-48.13	420.54	10.51	-37.62
CCC1=CN=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)S1	REAL300018585906	0	46	-1.0	-49.44	380.82	8.94	-40.50
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(F)N=C2)C(=O)[O-])C=C1	REAL300018585907	0	44	0.0	-36.76	352.85	9.42	-27.34
CC(C)(C)C1=CC=C(C([NH2+]C2CCC3COCCC3C2)C(=O)[O-])C=C1	REAL300018585908	0	56	0.0	-29.26	396.65	10.78	-18.48
CC(C)(C)C1=CC=C(C([NH2+]C2CC3(C2)COC(C)(C)C3)C(=O)[O-])C=C1	REAL300018585909	0	56	0.0	-32.78	414.38	10.72	-22.06
CC1CC2(CC([NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)C2)CO1	REAL300018585910	0	53	0.0	-35.09	387.94	9.85	-25.24
CC(C)(C)C1=CC=C(C([NH2+]C2CCOC3=CC=CC=C3C2)C(=O)[O-])C=C1	REAL300018585911	0	53	0.0	-30.69	395.77	11.48	-19.21
CC(C)(C)C1=CC=C(C([NH2+]C2CCCC3=C(C=CS3)C2)C(=O)[O-])C=C1	REAL300018585912	0	52	0.0	-30.57	395.31	12.42	-18.15
CN1C=NC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)=C21	REAL300018585913	0	51	0.0	-32.81	390.00	12.50	-20.31
COC1=CC=C(C)C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585914	0	52	0.0	-31.42	395.90	11.17	-20.25
CC(C)(C)C1=CC=C(C(NCC2=NOC(C3CCC3)=C2)C(=O)[O-])C=C1	REAL300018585915	0	50	-1.0	-47.27	396.24	10.43	-36.84
CC(C)(C)C1=CC=C(C(NCC2=NOC(C3(C)CC3)=C2)C(=O)[O-])C=C1	REAL300018585916	0	50	-1.0	-52.37	398.80	10.30	-42.07
CCC1=CC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585917	0	51	0.0	-27.98	385.08	12.55	-15.43
CC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585918	0	48	0.0	-33.11	379.41	12.00	-21.11
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C(C)=C1C	REAL300018585919	0	54	0.0	-28.60	401.15	12.98	-15.62
CC(C)(C)C1=CC=C(C(NCC2=CN=C3CCCCCN23)C(=O)[O-])C=C1	REAL300018585920	0	54	-1.0	-50.03	408.40	10.67	-39.36
COC1=CC=C2SC(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)=CC2=C1	REAL300018585921	0	52	0.0	-30.66	418.55	12.09	-18.57
COC1=CC=C2SC(CNC(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)=CC2=C1	REAL300018585921	1	51	-1.0	-52.84	419.57	11.04	-41.80
CC(C)(C)C1=CC=C(C(NCC2=CC(C3=CC=CC=C3)=NO2)C(=O)[O-])C=C1	REAL300018585922	0	50	-1.0	-53.59	407.35	11.44	-42.15
CCN1CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)=CC=C21	REAL300018585923	0	57	0.0	-31.15	430.89	11.89	-19.26
CC(C)(C)C1=CC=C(C([NH2+]C2CCC3(COC(C)(C)C3)CC2)C(=O)[O-])C=C1	REAL300018585924	0	62	0.0	-31.63	436.97	11.51	-20.12
CSC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1Cl	REAL300018585925	0	49	0.0	-34.92	406.84	12.73	-22.19
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CC=C1C1CC1	REAL300018585926	0	55	0.0	-29.40	417.32	13.85	-15.55
COC1=CC=CC2=C1CCCC([NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1)C2	REAL300018585927	0	59	0.0	-35.37	429.77	12.61	-22.76
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CC=N1	REAL300018585928	0	51	0.0	-30.93	399.24	8.87	-22.06
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1C1CC1	REAL300018585929	0	55	0.0	-29.36	416.10	13.83	-15.53
CC1=NN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)C(C)=C2)C=C1	REAL300018585930	0	58	0.0	-32.91	445.34	13.53	-19.38
CC(C)(C)C1=CC=C(C([NH2+]C2CC(C3CCC3)C2)C(=O)[O-])C=C1	REAL300018585931	0	52	0.0	-30.93	381.32	11.97	-18.96
CC(C)(C)C1=CC=C(C(NCC2=CN=C(C3CCOCC3)O2)C(=O)[O-])C=C1	REAL300018585932	0	54	-1.0	-52.03	424.66	6.74	-45.29
CC(C)(C)C1=CC=C(C(NCC2=NOC(C3CC3)=C2)C(=O)[O-])C=C1	REAL300018585933	0	47	-1.0	-52.12	378.73	9.87	-42.25
CC1OC2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)C=C2C1C	REAL300018585934	0	56	0.0	-32.55	425.03	12.37	-20.18
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1OC(F)F	REAL300018585935	0	52	0.0	-29.74	410.95	11.59	-18.15
CC(C)C1=CC=C(O)C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585936	0	55	0.0	-32.01	419.48	10.57	-21.44
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)NN=C1C(F)(F)F	REAL300018585937	0	48	0.0	-32.90	387.39	9.06	-23.84
CC1=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)NN=C1C(F)(F)F	REAL300018585937	1	47	-1.0	-44.98	390.16	8.12	-36.86
CC(C)(C)C1=CC=C(C([NH2+]C2CCC3(CCC3)CC2)C(=O)[O-])C=C1	REAL300018585938	0	55	0.0	-30.97	394.22	12.27	-18.70
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1O	REAL300018585939	0	49	0.0	-30.48	382.71	9.17	-21.31
CC(C)(C)C1=CC=C(C(NCC2=NC(C3CC3)=CS2)C(=O)[O-])C=C1	REAL300018585940	0	47	-1.0	-48.59	386.96	9.44	-39.15
CC(C)(C)C1=CC=C(C(NCC2=CN(CC3CC3)N=N2)C(=O)[O-])C=C1	REAL300018585941	0	50	-1.0	-48.80	400.63	9.08	-39.72
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C3CCOC3=C2)C(=O)[O-])C=C1	REAL300018585942	0	50	0.0	-29.85	385.52	11.05	-18.80
CC(C)(C)C1=CC=C(C(NCC2=NC3=C(CCCC3)N2)C(=O)[O-])C=C1	REAL300018585943	0	51	-1.0	-48.24	394.05	9.26	-38.98
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C3COCCC3=C2)C(=O)[O-])C=C1	REAL300018585944	0	53	0.0	-31.67	405.32	11.35	-20.32
CC(C)(C)C1=CC=C(C([NH2+]CC2=CN=CC(C3=CC=CN=C3)=C2)C(=O)[O-])C=C1	REAL300018585945	0	53	0.0	-34.55	413.96	11.05	-23.50
CC(C)(C)C1=CC=C(C([NH2+]C2CC(COCC3=CC=CC=C3)C2)C(=O)[O-])C=C1	REAL300018585946	0	59	0.0	-36.55	449.99	13.06	-23.49
CSC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=C1	REAL300018585947	0	49	0.0	-29.40	391.80	12.28	-17.12
CC(C)(C)C1=CC=C(C([NH2+]C2CCC3=CC(Cl)=CC=C3C2)C(=O)[O-])C=C1	REAL300018585948	0	52	0.0	-32.31	405.40	13.27	-19.04
CC(C)(C)C1=CC=C(C([NH2+]C2CC3C(C2)C3(C)C)C(=O)[O-])C=C1	REAL300018585949	0	52	0.0	-27.99	376.89	11.78	-16.21
CCN1C=CC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=N1	REAL300018585950	0	47	-1.0	-55.76	375.63	8.73	-47.03
CC(C)(C)C1=CC=C(C(NCC2=CC=C(CC3CC3)S2)C(=O)[O-])C=C1	REAL300018585951	0	51	-1.0	-46.54	416.29	12.43	-34.11
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(CC3CC3)S2)C(=O)[O-])C=C1	REAL300018585951	1	52	0.0	-27.72	416.81	13.51	-14.21
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(OC3CC3)C=C2)C(=O)[O-])C=C1	REAL300018585952	0	53	0.0	-31.55	412.13	12.24	-19.31
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(OC(F)(F)F)C=C2F)C(=O)[O-])C=C1	REAL300018585953	0	49	0.0	-27.64	403.14	11.07	-16.57
CC(C)(C)C1=CC=C(C(NCC2=CC=C(OC(F)(F)F)C=C2F)C(=O)[O-])C=C1	REAL300018585953	1	48	-1.0	-51.83	404.24	10.03	-41.80
CC1=NC=CN1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C(C)=C1	REAL300018585954	0	58	0.0	-34.49	444.86	14.22	-20.27
CC1=C(C)N(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)C=C2)C=N1	REAL300018585955	0	58	0.0	-36.99	449.34	14.88	-22.11
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(C3CC3)C(C3CC3)=C2)C(=O)[O-])C=C1	REAL300018585956	0	59	0.0	-30.08	446.56	15.29	-14.79
C[NH+](C)CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=C1	REAL300018585957	0	60	1.0	-66.73	451.13	13.99	-52.74
CC1=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)OC2=CC=C(F)C=C12	REAL300018585958	0	50	-1.0	-48.47	405.93	11.37	-37.10
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585959	0	51	0.0	-29.85	405.58	13.36	-16.49
CN1N=C(C2=CC=CC=C2)C=C1CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585960	0	54	-1.0	-49.88	432.71	11.34	-38.54
CCCN1C=CC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=N1	REAL300018585961	0	50	-1.0	-55.61	397.12	9.49	-46.12
CC(C)N1C=CC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=N1	REAL300018585962	0	50	-1.0	-55.45	394.28	9.24	-46.21
CC(C)(C)C1=CC=C(C([NH2+]CC2=CN=CC(C(C)(C)C)=C2)C(=O)[O-])C=C1	REAL300018585963	0	56	0.0	-32.28	423.01	11.76	-20.52
CC(C)(C)C1=CC=C(C(NCC2=NN(CC(F)(F)F)C=C2)C(=O)[O-])C=C1	REAL300018585964	0	47	-1.0	-58.08	393.50	9.23	-48.85
CC(C)(C)C1=CC=C(C([NH2+]CC2=NN(CC(F)(F)F)C=C2)C(=O)[O-])C=C1	REAL300018585964	1	48	0.0	-31.97	392.58	10.31	-21.66
CN1C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=NC2=C1CCCC2	REAL300018585965	0	54	-1.0	-56.12	413.96	10.82	-45.30
CC1=CC=CC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=N1	REAL300018585966	0	46	-1.0	-58.23	369.19	9.02	-49.21
CC(C)(C)C1=CC=C(C(NCC2=CC3=CC=CC=C3C=N2)C(=O)[O-])C=C1	REAL300018585967	0	49	-1.0	-55.24	393.58	10.69	-44.55
COC1=NC(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CC=C1C	REAL300018585968	0	50	-1.0	-53.09	398.53	7.55	-45.54
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC(C(F)F)=C2F)C(=O)[O-])C=C1	REAL300018585969	0	48	0.0	-29.81	390.20	12.19	-17.62
CC(C)(C)C1=CC=C(C(NCC2=CC=CC(C(F)F)=C2F)C(=O)[O-])C=C1	REAL300018585969	1	47	-1.0	-58.34	388.27	11.14	-47.20
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC3=C2COCC3)C(=O)[O-])C=C1	REAL300018585970	0	53	0.0	-31.42	397.82	11.26	-20.16
CCOC1=CC=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585971	0	52	0.0	-27.22	416.38	12.00	-15.22
CCOC1=CC=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585971	1	51	-1.0	-52.64	419.44	11.04	-41.60
CC(C)(C)C1=CC=C(C(NCC2=CC3=C(CCCC3)O2)C(=O)[O-])C=C1	REAL300018585972	0	51	-1.0	-50.62	395.50	10.98	-39.64
CCC(C)N1N=CC=C1CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585973	0	53	-1.0	-49.77	413.99	9.97	-39.80
CC(C)(C)C1=CC=C(C([NH2+]CC2=CN(C3CCCCC3)N=C2)C(=O)[O-])C=C1	REAL300018585974	0	58	0.0	-32.87	434.32	12.26	-20.61
CC(C)(C)C1=CC=C(C([NH2+]C2CC3CCCCC3C2)C(=O)[O-])C=C1	REAL300018585975	0	55	0.0	-28.56	395.91	12.48	-16.08
COC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=CC=C1C(C)(C)C	REAL300018585976	0	61	0.0	-25.93	445.05	13.00	-12.93
CN1C=C(Br)N=C1CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585977	0	44	-1.0	-46.55	373.75	9.13	-37.42
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=N1	REAL300018585978	0	51	0.0	-30.10	388.96	8.43	-21.67
CC(C)(C)C1=CC=C(C(NCC2=NC3=CC=CC=C3S2)C(=O)[O-])C=C1	REAL300018585979	0	46	-1.0	-53.55	382.90	9.60	-43.95
COC1=CC=CC(C2CC([NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)C2)=C1	REAL300018585980	0	56	0.0	-34.91	425.10	12.31	-22.60
CC1=NOC(C2CC([NH2+]C(C(=O)[O-])C3=CC=C(C(C)(C)C)C=C3)C2)=N1	REAL300018585981	0	50	0.0	-37.25	386.01	8.57	-28.68
CC(C)(C)C1=CC=C(C([NH2+]C2CC(C3CCOCC3)C2)C(=O)[O-])C=C1	REAL300018585982	0	56	0.0	-33.22	408.26	10.80	-22.42
CCCN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(C(C)(C)C)C=C1	REAL300018585983	0	50	-1.0	-47.17	394.17	11.23	-35.94
CC(C)(C)C1=CC=C(C([NH2+]CC=CC2=CC=C3OCOC3=C2)C(=O)[O-])C=C1	REAL300018585984	0	52	0.0	-36.02	408.70	11.21	-24.81
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(CC3CCC3)C=C2)C(=O)[O-])C=C1	REAL300018585985	0	58	0.0	-29.77	442.69	14.79	-14.98
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C(C)=C1	REAL300018585986	0	58	0.0	-36.01	430.52	12.28	-23.73
CCC1=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C=NN1CC	REAL300018585987	0	53	-1.0	-54.76	411.71	10.20	-44.56
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C(C(F)(F)F)=CO1	REAL300018585988	0	48	0.0	-25.02	388.70	10.98	-14.04
CC1=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C(C(F)(F)F)=CO1	REAL300018585988	1	47	-1.0	-46.93	391.94	9.91	-37.02
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC(C(C)(F)F)=C2)C(=O)[O-])C=C1	REAL300018585989	0	51	0.0	-29.49	402.87	12.73	-16.76
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C(=O)[O-])C=C1	REAL300018585990	0	51	0.0	-31.70	412.60	11.98	-19.72
COC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)C(C)=C1	REAL300018585991	0	61	0.0	-33.08	451.98	13.11	-19.97
CC(C)(C)C1=CC=C(C([NH2+]C2CC3CCCCCC3C2)C(=O)[O-])C=C1	REAL300018585992	0	58	0.0	-28.54	403.27	12.78	-15.76
CC1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)CC2=CC=CC=C21	REAL300018585993	0	58	0.0	-34.40	411.91	13.48	-20.92
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C(C3=CSC=C3)C=C2)C(=O)[O-])C=C1	REAL300018585994	0	52	0.0	-31.67	417.18	13.69	-17.98
CCOC1=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)=CC=C1O	REAL300018585995	0	62	0.0	-34.96	468.65	11.35	-23.61
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC3=CC(Cl)=CC=C32)C(=O)[O-])C=C1	REAL300018585996	0	51	0.0	-29.52	409.26	13.90	-15.62
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=CC(SC(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018585997	0	49	0.0	-30.26	406.07	12.66	-17.60
CC(C)(C)C1=CC=C(C([NH2+]CC2=CC=C3CCOCC3=C2)C(=O)[O-])C=C1	REAL300018585998	0	53	0.0	-30.99	404.00	11.32	-19.67
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)SC2=CC(F)=CC=C12	REAL300018585999	0	51	0.0	-33.18	412.14	13.39	-19.79
CC1=C(CNC(C(=O)[O-])C2=CC=C(C(C)(C)C)C=C2)SC2=CC(F)=CC=C12	REAL300018585999	1	50	-1.0	-52.14	413.23	12.41	-39.73
CC(C)(C)C1=CC=C(C(NCC2=CC(C3=CC=NC=C3)=NN2)C(=O)[O-])C=C1	REAL300018586000	0	50	-1.0	-48.83	407.05	8.43	-40.40
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1F	REAL300018586633	0	45	0.0	-29.66	361.04	11.55	-18.11
CC(C)=CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586635	0	51	0.0	-30.58	384.52	11.94	-18.64
CC(C)C1=CC=C(C([NH2+]C2CC(C)(C)CC(C)(C)C2)C(=O)[O-])C=C1	REAL300018586636	0	57	0.0	-30.60	404.14	12.10	-18.50
CC(C)C1=CC=C(C([NH2+]C(C)CCC2=CNC3=CC=CC=C23)C(=O)[O-])C=C1	REAL300018586637	0	55	0.0	-33.71	419.61	12.94	-20.77
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C(Cl)=C1OC	REAL300018586638	0	50	0.0	-27.97	410.26	10.65	-17.32
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C(Cl)=C1OC	REAL300018586638	1	49	-1.0	-53.73	411.73	9.59	-44.14
CC(C)C1=CC=C(C(NCC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])C=C1	REAL300018586639	0	48	-1.0	-48.36	402.48	12.41	-35.95
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])C=C1	REAL300018586639	1	49	0.0	-32.38	403.00	13.49	-18.89
CC(C)C1=CC=C(C([NH2+]CC2=CC3=CC=CC=C3S2)C(=O)[O-])C=C1	REAL300018586640	0	45	0.0	-28.81	373.02	12.41	-16.40
CC(C)C1=CC=C(C(NCC2=CC3=CC=CC=C3S2)C(=O)[O-])C=C1	REAL300018586640	1	44	-1.0	-52.93	373.80	11.43	-41.50
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1	REAL300018586641	0	52	0.0	-31.01	404.92	11.72	-19.29
CCCCCCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1	REAL300018586642	0	64	0.0	-31.61	494.49	15.02	-16.59
CC(C)C1=CC=C(C([NH2+]CC(C)CC2=CC=C(C(C)(C)C)C=C2)C(=O)[O-])C=C1	REAL300018586643	0	63	0.0	-30.98	466.66	15.17	-15.81
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=CC=C1F	REAL300018586644	0	45	0.0	-31.70	361.04	11.54	-20.16
CC(C)C1=CC=C(C([NH2+]CC2=C3NC=CC3=CC=C2)C(=O)[O-])C=C1	REAL300018586645	0	46	0.0	-29.13	367.00	10.88	-18.25
CC(C)C1=CC=C(C(NCC2=CSC([N+](=O)[O-])=C2)C(=O)[O-])C=C1	REAL300018586646	0	40	-1.0	-42.58	355.15	9.59	-32.99
CC(C)C1=CC=C(C([NH2+]C2CC(C)CC(C)C2)C(=O)[O-])C=C1	REAL300018586647	0	51	0.0	-31.02	369.03	11.21	-19.81
CC(C)CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1	REAL300018586648	0	54	0.0	-29.32	415.46	13.53	-15.79
CC1=CC=C(C2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)C)C=C3)=C2)C=C1	REAL300018586649	0	55	0.0	-30.59	429.93	14.91	-15.68
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=CC(C)=C1	REAL300018586650	0	48	0.0	-29.33	377.12	12.16	-17.17
COC1=CC=C(Br)C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586651	0	46	0.0	-28.56	377.53	10.68	-17.88
COC1=CC=C(Br)C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586651	1	45	-1.0	-49.37	380.63	9.68	-39.69
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1[N+](=O)[O-]	REAL300018586652	0	48	0.0	-36.83	389.84	11.58	-25.25
CC(C)C1=CC=C(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2)C(=O)[O-])C=C1	REAL300018586653	0	42	0.0	-31.35	369.08	11.88	-19.47
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586654	0	55	0.0	-30.37	431.67	14.95	-15.42
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC(OC(F)F)=C2)C(=O)[O-])C=C1	REAL300018586655	0	46	0.0	-34.17	374.90	10.45	-23.72
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1OCC	REAL300018586656	0	56	0.0	-34.26	438.09	11.91	-22.35
CC(C)C1=CC=C(C([NH2+]C2CCC(C(C)C)CC2)C(=O)[O-])C=C1	REAL300018586657	0	54	0.0	-27.36	383.21	12.16	-15.20
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018586658	0	45	0.0	-31.84	385.59	12.22	-19.62
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(F)C=C2Br)C(=O)[O-])C=C1	REAL300018586659	0	42	0.0	-25.75	358.30	11.48	-14.27
CC(C)C1=CC=C(C(NCC2=CC=C(F)C=C2Br)C(=O)[O-])C=C1	REAL300018586659	1	41	-1.0	-45.28	357.66	10.35	-34.93
CC(C)C1=CC=C(C([NH2+]CC2=CC=C3OC(F)(F)OC3=C2)C(=O)[O-])C=C1	REAL300018586660	0	45	0.0	-37.15	373.29	9.91	-27.24
CC(C)C1=CC=C(C([NH2+]CC2=CC=NC3=CC=CC=C23)C(=O)[O-])C=C1	REAL300018586661	0	47	0.0	-31.25	370.13	11.07	-20.18
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC(OC(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018586662	0	46	0.0	-33.20	380.32	10.63	-22.57
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(S(C)(=O)=O)C=C2)C(=O)[O-])C=C1	REAL300018586663	0	48	0.0	-38.84	395.01	8.36	-30.48
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1	REAL300018586664	0	56	0.0	-32.12	443.84	13.94	-18.18
CC(C)C1=CC=C(C([NH2+]C(C)CCOCC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018586665	0	55	0.0	-31.64	426.48	12.26	-19.38
CC(C)C1=CC=C(C([NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)C(=O)[O-])C=C1	REAL300018586666	0	49	0.0	-33.48	394.21	13.13	-20.35
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)C(=O)[O-])C=C1	REAL300018586667	0	52	0.0	-32.54	426.57	14.81	-17.73
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)C(=O)[O-])C=C1	REAL300018586668	0	52	0.0	-32.55	426.58	14.80	-17.75
CC(C)CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586669	0	53	0.0	-29.98	391.81	11.98	-18.00
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)S1	REAL300018586670	0	45	0.0	-27.26	367.91	11.52	-15.74
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)S1	REAL300018586670	1	44	-1.0	-46.47	368.71	10.47	-36.00
CC(C)C1=CC=C(C(NCC2=NC3=CC=CC=C3N2C)C(=O)[O-])C=C1	REAL300018586671	0	47	-1.0	-55.26	381.68	10.11	-45.15
CC(C)C1=CC=C(C([NH2+]CC2=CC=C3OCCC3=C2)C(=O)[O-])C=C1	REAL300018586672	0	47	0.0	-32.07	370.19	10.68	-21.39
CC(C)C1=CC=C(C([NH2+]CC2=CSC(Br)=C2)C(=O)[O-])C=C1	REAL300018586673	0	39	0.0	-32.34	347.28	10.55	-21.79
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(N3CCCC3)N=C2)C(=O)[O-])C=C1	REAL300018586674	0	53	0.0	-30.99	408.22	10.75	-20.24
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC(NS(C)(=O)=O)=C2)C(=O)[O-])C=C1	REAL300018586675	0	50	0.0	-38.72	407.89	7.55	-31.17
CC(C)C1=CC=C(C([NH2+]CC2=C3C=CNC3=CC=C2)C(=O)[O-])C=C1	REAL300018586676	0	46	0.0	-30.81	366.68	10.89	-19.92
CC(C)C1=CC=C(C([NH2+]CC2=CC=C3C=CNC3=C2)C(=O)[O-])C=C1	REAL300018586677	0	46	0.0	-31.90	366.99	10.89	-21.01
CC1=NN(C)C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586678	0	44	-1.0	-50.39	359.25	7.97	-42.42
CC(C)C1=CC=C(C([NH2+]C(C)CC2=CC=CS2)C(=O)[O-])C=C1	REAL300018586679	0	45	0.0	-30.14	359.32	11.27	-18.87
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC3=C2OC(F)(F)O3)C(=O)[O-])C=C1	REAL300018586680	0	45	0.0	-28.25	375.17	9.96	-18.29
CC(C)C1=CC=C(C(NCC2=CC=CC3=C2OC(F)(F)O3)C(=O)[O-])C=C1	REAL300018586680	1	44	-1.0	-59.00	376.01	8.96	-50.04
CC(C)C1=CC=C(C([NH2+]CC2=CC=C3OC(C)(C)CCC3=C2)C(=O)[O-])C=C1	REAL300018586681	0	56	0.0	-30.40	424.32	12.64	-17.76
CC(C)C1=CC=C(C([NH2+]C(C)CC(C)(C)C2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018586682	0	57	0.0	-29.80	408.82	13.65	-16.15
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=CN=C3)=C2)C(=O)[O-])C=C1	REAL300018586683	0	51	0.0	-32.68	404.84	12.51	-20.17
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)C(=O)[O-])C=C1	REAL300018586684	0	51	0.0	-33.21	403.73	12.49	-20.72
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(N3CC[NH+](C)CC3)C=C2)C(=O)[O-])C=C1	REAL300018586685	0	60	1.0	-68.80	447.74	11.96	-56.84
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(N3CCN(C)CC3)C=C2)C(=O)[O-])C=C1	REAL300018586685	1	59	0.0	-30.98	444.84	9.58	-21.40
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(OC3=CN=CC=N3)C=C2)C(=O)[O-])C=C1	REAL300018586686	0	51	0.0	-34.85	415.63	9.33	-25.52
CC(C)C1=CC=C(C([NH2+]C2CCN(C3=CN=CC=N3)CC2)C(=O)[O-])C=C1	REAL300018586687	0	52	0.0	-35.41	395.40	8.69	-26.72
CC(C)C1=CC=C(C([NH2+]C2CCN(CC3=CC=CC=N3)CC2)C(=O)[O-])C=C1	REAL300018586688	0	56	0.0	-31.87	422.18	9.38	-22.49
CC(C)C1=CC=C(C([NH2+]CC2=CN(C3=CC=C(F)C=C3)N=C2)C(=O)[O-])C=C1	REAL300018586689	0	49	0.0	-33.45	400.86	12.15	-21.30
CC(C)C1=CC=C(C([NH2+]CC2=CN(C3=CC=C(Cl)C=C3)N=C2)C(=O)[O-])C=C1	REAL300018586690	0	49	0.0	-33.03	411.17	12.60	-20.43
CC(C)C1=CC=C(C(NCC2=CN(C(C)(C)C)N=C2)C(=O)[O-])C=C1	REAL300018586691	0	50	-1.0	-53.70	399.21	9.69	-44.01
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(OCC(F)(F)F)C=C2)C(=O)[O-])C=C1	REAL300018586692	0	49	0.0	-35.04	406.56	11.56	-23.48
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(OCC[NH+]3CCCC3)C=C2)C(=O)[O-])C=C1	REAL300018586693	0	62	1.0	-66.19	466.11	13.81	-52.38
CC(C)C1=CC=C(C(NCC2=CC=C(C3=CC=CC(Cl)=C3)S2)C(=O)[O-])C=C1	REAL300018586694	0	48	-1.0	-49.98	421.03	13.15	-36.83
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CC(Cl)=C3)S2)C(=O)[O-])C=C1	REAL300018586694	1	49	0.0	-29.07	418.90	14.13	-14.94
CC(C)C1=CC=C(C([NH2+]CC2=CN=C(N3CCCC3)N=C2)C(=O)[O-])C=C1	REAL300018586695	0	52	0.0	-34.61	404.64	10.75	-23.86
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(OCC3=CC=NC=C3)C=C2)C(=O)[O-])C=C1	REAL300018586696	0	55	0.0	-35.28	440.47	12.36	-22.92
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC(OCC3=CC=CC=N3)=C2)C(=O)[O-])C=C1	REAL300018586697	0	55	0.0	-34.53	439.67	12.46	-22.07
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(OCC[NH+](C)C)C=C2)C(=O)[O-])C=C1	REAL300018586698	0	58	1.0	-66.51	442.55	12.52	-53.99
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586699	0	53	0.0	-35.04	419.30	10.34	-24.70
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1Cl	REAL300018586700	0	46	0.0	-35.15	381.17	10.72	-24.43
CC(C)C1=CC=C(C(NCC2=CSC(C3=CC=CC=N3)=N2)C(=O)[O-])C=C1	REAL300018586701	0	46	-1.0	-65.44	395.61	8.77	-56.67
COC1=NC=C(Br)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586702	0	45	0.0	-27.08	381.35	8.21	-18.87
COC1=NC=C(Br)C=C1CNC(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586702	1	44	-1.0	-49.31	383.89	7.19	-42.12
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586703	0	45	0.0	-33.32	360.04	7.61	-25.71
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586703	1	44	-1.0	-52.16	362.62	6.58	-45.58
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(Br)C=N2)C(=O)[O-])C=C1	REAL300018586704	0	41	0.0	-26.76	350.61	9.61	-17.15
CC(C)C1=CC=C(C(NCC2=CC=C(Br)C=N2)C(=O)[O-])C=C1	REAL300018586704	1	40	-1.0	-53.64	352.96	8.59	-45.05
CC(C)C1=CC=C(C(NCC2=CN=C(N3CCOCC3)S2)C(=O)[O-])C=C1	REAL300018586705	0	50	-1.0	-47.24	408.93	7.07	-40.17
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC3=NC=CC=C23)C(=O)[O-])C=C1	REAL300018586706	0	47	0.0	-31.97	366.32	10.98	-20.99
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC(OCC(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018586707	0	49	0.0	-31.80	406.55	11.56	-20.24
CC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)S1	REAL300018586708	0	40	-1.0	-50.89	343.39	7.77	-43.12
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)S1	REAL300018586708	1	41	0.0	-30.57	340.39	8.77	-21.80
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC3=C2OCCO3)C(=O)[O-])C=C1	REAL300018586709	0	48	0.0	-28.25	378.54	10.08	-18.17
CC(C)C1=CC=C(C(NCC2=CC=CC3=C2OCCO3)C(=O)[O-])C=C1	REAL300018586709	1	47	-1.0	-56.67	380.06	9.00	-47.67
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC3=C2OCCCO3)C(=O)[O-])C=C1	REAL300018586710	0	51	0.0	-29.31	395.43	10.89	-18.42
CC(C)C1=CC=C(C(NCC2=CC=CC3=C2OCCCO3)C(=O)[O-])C=C1	REAL300018586710	1	50	-1.0	-55.57	398.27	9.84	-45.73
CC(C)C1=CC=C(C([NH2+]C2CC(C3=CC=CC(Cl)=C3)C2)C(=O)[O-])C=C1	REAL300018586711	0	49	0.0	-31.37	395.07	13.09	-18.28
CC(C)C1=CC=C(C([NH2+]C2CC(C3=CC=CC=C3Cl)C2)C(=O)[O-])C=C1	REAL300018586712	0	49	0.0	-30.11	388.53	12.92	-17.19
CC(C)C1=CC=C(C([NH2+]CC2=CN=C(C3=CC=CC=C3)N=C2)C(=O)[O-])C=C1	REAL300018586713	0	50	0.0	-34.73	403.48	12.12	-22.61
CC(C)C1=CC=C(C(NCC2=CN=C(C3=CC=CC=C3)N=C2)C(=O)[O-])C=C1	REAL300018586713	1	49	-1.0	-47.56	404.42	11.04	-36.52
CC(C)C1=CC=C(C([NH2+]CC2=CN=C(N3CCOCC3)N=C2)C(=O)[O-])C=C1	REAL300018586714	0	53	0.0	-34.97	412.45	9.22	-25.75
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586715	0	52	0.0	-32.38	407.18	11.87	-20.51
CC(C)C1=CC=C(C([NH2+]C(C)CN2C=NC=N2)C(=O)[O-])C=C1	REAL300018586716	0	44	0.0	-43.48	339.83	10.79	-32.69
C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1	REAL300018586717	0	51	0.0	-32.28	414.28	12.42	-19.86
CC(C)C1=CC=C(C(NCC2=CC(C3=CC=CC=C3)=CS2)C(=O)[O-])C=C1	REAL300018586718	0	48	-1.0	-52.16	402.49	12.45	-39.71
CC(C)C1=CC=C(C([NH2+]CC2=CC(C3=CC=CC=C3)=CS2)C(=O)[O-])C=C1	REAL300018586718	1	49	0.0	-30.85	399.73	13.39	-17.46
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(F)C(C3=CC=CS3)=C2)C(=O)[O-])C=C1	REAL300018586719	0	49	0.0	-31.17	411.00	13.61	-17.56
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)C)C=C3)C=NC2=NN1	REAL300018586720	0	47	0.0	-43.17	376.76	9.34	-33.83
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC(OC3CCCC3)=C2)C(=O)[O-])C=C1	REAL300018586721	0	56	0.0	-32.50	428.39	13.04	-19.46
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)S1	REAL300018586722	0	43	-1.0	-49.15	364.62	8.58	-40.57
CC(C)C1=CC=C(C(NCC2=CN=C3C=CC=CN23)C(=O)[O-])C=C1	REAL300018586723	0	44	-1.0	-52.27	363.49	10.26	-42.01
CC(C)C1=CC=C(C([NH2+]CC2=CN=C3C=CC=CN23)C(=O)[O-])C=C1	REAL300018586723	1	45	0.0	-35.17	361.16	11.27	-23.90
CC(C)C1=CC=C(C(NCC2=CN=C(N(C)C)S2)C(=O)[O-])C=C1	REAL300018586724	0	45	-1.0	-52.69	377.57	8.86	-43.83
CC(C)C1=CC=C(C([NH2+]CC2=CN=C(N(C)C)S2)C(=O)[O-])C=C1	REAL300018586724	1	46	0.0	-31.21	375.02	9.80	-21.41
CC(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586725	0	52	0.0	-32.87	404.92	11.72	-21.15
CC1=CC=C(C2=NC(CNC(C(=O)[O-])C3=CC=C(C(C)C)C=C3)=CS2)C=C1	REAL300018586726	0	50	-1.0	-49.27	421.36	11.26	-38.01
CC(C)C1=NC(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=CS1	REAL300018586727	0	46	-1.0	-52.20	381.94	8.79	-43.41
CC(C)C1=CC=C(C(NCC2=CSC(C3CC3)=N2)C(=O)[O-])C=C1	REAL300018586728	0	44	-1.0	-48.59	371.57	9.02	-39.57
CC(C)C1=CC=C(C(NCC2=CSC(COC3=CC=CC=C3)=N2)C(=O)[O-])C=C1	REAL300018586729	0	51	-1.0	-55.15	430.61	10.05	-45.10
CCC1=NC(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=CS1	REAL300018586730	0	43	-1.0	-51.92	362.22	8.23	-43.69
CC(C)C1=CC=C(C([NH2+]C(C)CCC2=CC=CC(F)=C2)C(=O)[O-])C=C1	REAL300018586731	0	51	0.0	-31.50	397.57	13.01	-18.49
CC1=CC=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586732	0	54	0.0	-31.69	413.86	13.65	-18.04
CC(C)C1=CC=C(C([NH2+]C(C)CCC2=CC=CC(C(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018586733	0	54	0.0	-32.15	431.19	13.97	-18.18
CC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1	REAL300018586734	0	54	0.0	-31.68	413.85	13.65	-18.03
CC(C)C1=CC=C(C([NH2+]C2CCC(F)(F)CC2)C(=O)[O-])C=C1	REAL300018586735	0	45	0.0	-31.34	344.86	10.35	-20.99
CC(C)C1=CC=C(C([NH2+]C2CCN(C(C)C3=CC=CC=C3)C2)C(=O)[O-])C=C1	REAL300018586736	0	57	0.0	-29.96	430.96	11.56	-18.40
CC(C)C1=CC=C(C([NH2+]C2CC[NH+](CC3CC3)CC2)C(=O)[O-])C=C1	REAL300018586737	0	55	1.0	-74.69	402.57	12.29	-62.40
CC(C)C1=CC=C(C(NC2CC[NH+](CC3CC3)CC2)C(=O)[O-])C=C1	REAL300018586737	1	54	0.0	-56.10	404.10	11.34	-44.76
CC(C)C1=CC=C(C([NH2+]C2CCN(CC3CC3)CC2)C(=O)[O-])C=C1	REAL300018586737	1	54	0.0	-30.63	398.19	9.77	-20.86
CC(C)C1=CC=C(C(NCC2=CSC(C(C)(C)C)=N2)C(=O)[O-])C=C1	REAL300018586738	0	49	-1.0	-48.80	401.96	9.30	-39.50
CC(C)C1=CC=C(C(NCC2=CSC(C3=CSC=C3)=N2)C(=O)[O-])C=C1	REAL300018586739	0	44	-1.0	-53.30	391.12	9.49	-43.81
CC(C)C1=CC=C(C(NCC2=CC=C(C3=CC=CC(F)=C3)S2)C(=O)[O-])C=C1	REAL300018586740	0	48	-1.0	-50.90	410.95	12.66	-38.24
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CC(F)=C3)S2)C(=O)[O-])C=C1	REAL300018586740	1	49	0.0	-30.04	409.90	13.72	-16.32
CC(C)C1=CC=C(C([NH2+]C2CCN(C3=CC=C(F)C=C3F)CC2)C(=O)[O-])C=C1	REAL300018586741	0	54	0.0	-34.94	412.58	11.23	-23.71
CC(C)C1=CC=C(C([NH2+]CC2=CC3=NC=CN=C3C=C2)C(=O)[O-])C=C1	REAL300018586742	0	46	0.0	-37.08	370.36	9.26	-27.82
CC(C)C1=CC=C(C([NH2+]CC2=CN3C=C(Cl)C=CC3=N2)C(=O)[O-])C=C1	REAL300018586743	0	45	0.0	-36.19	377.99	11.85	-24.34
CC(C)C1=CC=C(C(NCC2=CN3C=C(Cl)C=CC3=N2)C(=O)[O-])C=C1	REAL300018586743	1	44	-1.0	-49.81	378.95	10.76	-39.05
CC(C)C1=CC=C(C(NCC2=CN=C(C(C)(C)C)S2)C(=O)[O-])C=C1	REAL300018586744	0	49	-1.0	-49.60	403.27	9.66	-39.94
CC(C)C[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)CC1	REAL300018586745	0	57	1.0	-73.44	409.13	12.16	-61.28
CC(C)C[NH+]1CCC(NC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)CC1	REAL300018586745	1	56	0.0	-58.88	412.84	11.30	-47.58
CC1=CC(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C(C)S1	REAL300018586746	0	44	-1.0	-48.22	365.42	10.33	-37.89
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C(C)S1	REAL300018586746	1	45	0.0	-28.56	362.78	11.33	-17.23
CC1=CC=C(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)C)C=C3)S2)C=C1	REAL300018586747	0	52	0.0	-32.63	424.86	14.33	-18.30
CC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC=C(C(C)C)C=C3)S2)C=C1	REAL300018586747	1	51	-1.0	-49.84	424.50	13.21	-36.63
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586748	0	46	0.0	-28.92	396.58	11.27	-17.65
COC1=C(Cl)C=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586748	1	45	-1.0	-46.03	397.70	10.18	-35.85
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1	REAL300018586749	0	48	0.0	-34.29	392.78	11.65	-22.64
CCOC1=C(OC)C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1OC	REAL300018586750	0	57	0.0	-34.81	448.06	10.90	-23.91
CC(C)C1=CC=C(C([NH2+]C2CCN(CC3=CC=NC=C3)CC2)C(=O)[O-])C=C1	REAL300018586751	0	56	0.0	-32.75	422.27	9.65	-23.10
CC(C)C1=CC=C(C([NH2+]C2CC[NH+](C(C)(C)C)CC2)C(=O)[O-])C=C1	REAL300018586752	0	57	1.0	-70.99	400.20	11.49	-59.50
CC(C)C1=CC=C(C(NC2CC[NH+](C(C)(C)C)CC2)C(=O)[O-])C=C1	REAL300018586752	1	56	0.0	-55.72	402.49	10.65	-45.07
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=CC=C1SC	REAL300018586753	0	50	0.0	-33.00	404.52	11.22	-21.78
CCC(C)OC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=CC=C1OC	REAL300018586754	0	59	0.0	-32.81	454.92	12.40	-20.41
C=C(C)COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=CC=C1OC	REAL300018586755	0	57	0.0	-33.77	448.53	12.35	-21.42
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1OCCC(C)C	REAL300018586756	0	62	0.0	-32.89	476.77	13.09	-19.80
CC(C)C1=CC=C(C([NH2+]C2CCN(CCN3CCOCC3)CC2)C(=O)[O-])C=C1	REAL300018586757	0	63	0.0	-32.54	456.93	6.96	-25.58
CCOCC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=CC=C1OC	REAL300018586758	0	56	0.0	-33.07	437.28	11.02	-22.05
CC(C)C1=CC=C(C(NCC2=CC(C3=CC=CC=C3)=NN2)C(=O)[O-])C=C1	REAL300018586759	0	48	-1.0	-50.09	396.08	9.73	-40.36
CCN1C=CN=C1CNC(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586760	0	44	-1.0	-53.24	355.92	8.99	-44.25
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586761	0	54	0.0	-33.20	404.01	13.26	-19.94
CC(C)C1=CC=C(C(NCC2=CN(C3=CC=CC=C3)N=N2)C(=O)[O-])C=C1	REAL300018586762	0	47	-1.0	-56.82	387.08	9.57	-47.25
CC(C)C1=CC=C(C(NCC2=NC(C3=CC=CC=C3)=CS2)C(=O)[O-])C=C1	REAL300018586763	0	47	-1.0	-48.54	398.34	10.53	-38.01
CC(C)C1=CC=C(C([NH2+]C(C)CCC2=CC=C(C(F)(F)F)C=C2)C(=O)[O-])C=C1	REAL300018586764	0	54	0.0	-33.21	429.29	13.91	-19.30
C=CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1Cl	REAL300018586765	0	50	0.0	-35.24	415.93	12.23	-23.01
CC(C)C1=CC=C(C(NCC2=CN=C(C3=CC=CC=C3)S2)C(=O)[O-])C=C1	REAL300018586766	0	47	-1.0	-51.91	401.73	10.84	-41.07
CC(C)C1=CC=C(C([NH2+]CC2=CN=C(C3=CC=CC=C3)S2)C(=O)[O-])C=C1	REAL300018586766	1	48	0.0	-31.76	398.72	11.84	-19.92
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C2OC(C)CC2=C1	REAL300018586767	0	54	0.0	-27.15	422.05	10.74	-16.41
COC1=CC(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C2OC(C)CC2=C1	REAL300018586767	1	53	-1.0	-54.78	423.09	9.70	-45.08
CC(C)C1=CC=C(C(NCC2=NN(C)C3=CC=CC=C32)C(=O)[O-])C=C1	REAL300018586768	0	47	-1.0	-57.58	385.29	9.75	-47.83
CC(C)C1=CC=C(C(NCC2=NNC3=CC=CC=C32)C(=O)[O-])C=C1	REAL300018586769	0	44	-1.0	-49.74	362.34	8.38	-41.36
CC(C)C1=CC=C(C(NCC2=C3C=CC=CC3=NN2)C(=O)[O-])C=C1	REAL300018586769	1	44	-1.0	-50.17	363.59	8.45	-41.72
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(N(C)C)C(F)=C2)C(=O)[O-])C=C1	REAL300018586770	0	50	0.0	-35.03	396.54	10.42	-24.61
CC(C)C1=CC=C(C(NCC2=NC=CN2CC(F)(F)F)C(=O)[O-])C=C1	REAL300018586771	0	44	-1.0	-53.25	371.38	9.25	-44.00
CC(C)C1=CC=C(C([NH2+]C2CC[NH+](C3CCCCC3C)CC2)C(=O)[O-])C=C1	REAL300018586772	0	64	1.0	-73.75	440.04	13.58	-60.17
CC(C)C1=CC=C(C(NC2CC[NH+](C3CCCCC3C)CC2)C(=O)[O-])C=C1	REAL300018586772	1	63	0.0	-52.13	436.77	12.54	-39.59
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586773	0	57	0.0	-30.49	439.37	14.49	-16.00
CC(C)C1=CC=C(C([NH2+]CC2=CC=C3OC(C)(C)CC3=C2)C(=O)[O-])C=C1	REAL300018586774	0	53	0.0	-32.39	411.73	12.09	-20.30
CC1=NSC(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586775	0	40	-1.0	-50.19	342.98	8.29	-41.90
CC(C)C1=CC=C(C(NCC2=COC(C3=CC=CC=C3)=N2)C(=O)[O-])C=C1	REAL300018586776	0	47	-1.0	-49.63	391.91	8.18	-41.45
CC(C)C1=CC=C(C(NCC2=CSC(C3=CC=CS3)=N2)C(=O)[O-])C=C1	REAL300018586777	0	44	-1.0	-55.02	391.72	9.58	-45.44
CC(C)C1=CC=C(C([NH2+]C(C)CC2=CSC=C2)C(=O)[O-])C=C1	REAL300018586778	0	45	0.0	-28.27	356.21	11.04	-17.23
CC1=CSC(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=N1	REAL300018586779	0	40	-1.0	-46.94	341.83	7.49	-39.45
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=CC(C(F)(F)F)=C1	REAL300018586780	0	49	0.0	-32.12	403.84	11.16	-20.96
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(Br)C=C2Cl)C(=O)[O-])C=C1	REAL300018586781	0	42	0.0	-25.85	369.61	11.93	-13.92
CC(C)C1=CC=C(C(NCC2=CC=C(Br)C=C2Cl)C(=O)[O-])C=C1	REAL300018586781	1	41	-1.0	-45.19	368.26	10.81	-34.38
CC(C)C1=CC=C(C([NH2+]C(C)CSC(C)(C)C)C(=O)[O-])C=C1	REAL300018586782	0	51	0.0	-31.17	390.48	11.57	-19.60
CC(C)C1=CC=C(C(NCC2=CN=C(N(C)C)N2C)C(=O)[O-])C=C1	REAL300018586783	0	49	-1.0	-48.79	395.31	8.89	-39.90
CC(C)C1=CC=C(C(NCC2=NC(C3=CC=CC=C3)=CN2)C(=O)[O-])C=C1	REAL300018586784	0	48	-1.0	-60.75	394.27	10.16	-50.59
CC(C)COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1	REAL300018586785	0	55	0.0	-31.58	428.60	12.60	-18.98
COCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1	REAL300018586786	0	53	0.0	-34.36	420.62	10.37	-23.99
COCC(CC(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586787	0	51	0.0	-27.49	375.18	10.33	-17.16
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586788	0	51	0.0	-27.69	410.53	13.54	-14.15
CC(C)C1=CC=C(C([NH2+]CC2CCCC(C)(C)C2)C(=O)[O-])C=C1	REAL300018586789	0	54	0.0	-31.28	390.60	12.07	-19.21
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(OC(F)F)C(Cl)=C2)C(=O)[O-])C=C1	REAL300018586790	0	46	0.0	-34.69	390.92	10.99	-23.70
CC1=CC(N(C)C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586791	0	53	0.0	-28.17	397.91	11.74	-16.43
CC(C)C1=CC=C(C([NH2+]CC2=CC=C3CCCC3=C2)C(=O)[O-])C=C1	REAL300018586792	0	49	0.0	-29.36	379.86	12.75	-16.61
CC1=CC=CC=C1CC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586793	0	51	0.0	-33.55	386.29	12.64	-20.91
CC1=CC=CC(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586794	0	51	0.0	-27.91	387.39	12.78	-15.13
COC1=CC2=C(C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1)OCO2	REAL300018586795	0	49	0.0	-32.77	389.80	8.88	-23.89
COC1=CC2=C(C=C1CNC(C(=O)[O-])C1=CC=C(C(C)C)C=C1)OCO2	REAL300018586795	1	48	-1.0	-53.95	391.00	7.82	-46.13
COC1=CC(Cl)=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1OC	REAL300018586796	0	50	0.0	-31.56	401.97	10.41	-21.15
COC1=CC(Cl)=C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1OC	REAL300018586796	1	49	-1.0	-51.09	407.36	9.48	-41.61
COC1=C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)SC=C1	REAL300018586797	0	42	-1.0	-56.05	356.57	8.28	-47.77
COC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)SC=C1	REAL300018586797	1	43	0.0	-27.20	353.80	9.22	-17.98
CC(C)COC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586798	0	55	0.0	-32.48	428.60	12.60	-19.88
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(F)C3=CC=CC=C23)C(=O)[O-])C=C1	REAL300018586799	0	48	0.0	-31.33	378.77	12.96	-18.37
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1CN1C=CC=N1	REAL300018586800	0	56	0.0	-33.64	445.90	11.80	-21.84
CC(C)C1=CC=C(C([NH2+]CCC2CCOCC2)C(=O)[O-])C=C1	REAL300018586801	0	49	0.0	-33.49	367.73	9.39	-24.10
CC(C)C1=CC=C(C([NH2+]CC2CCSCC2)C(=O)[O-])C=C1	REAL300018586802	0	46	0.0	-32.11	354.89	10.89	-21.22
CC(C)C1=CC=C(C([NH2+]CC2CCCCCC2)C(=O)[O-])C=C1	REAL300018586803	0	51	0.0	-30.77	366.48	11.62	-19.15
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC3=C2OC(C)(C)C3)C(=O)[O-])C=C1	REAL300018586804	0	53	0.0	-26.59	412.87	12.09	-14.50
CC(C)C1=CC=C(C(NCC2=NC3=C(CCCC3)S2)C(=O)[O-])C=C1	REAL300018586805	0	47	-1.0	-47.73	382.70	9.49	-38.24
CC(C)C1=CC=C(C([NH2+]CC2=CC=NC=C2Br)C(=O)[O-])C=C1	REAL300018586806	0	41	0.0	-26.16	346.49	9.68	-16.48
CC(C)C1=CC=C(C(NCC2=CC=NC=C2Br)C(=O)[O-])C=C1	REAL300018586806	1	40	-1.0	-48.21	349.45	8.58	-39.63
CC(C)C1=CC=C(C([NH2+]CC2=CC=NC=C2Cl)C(=O)[O-])C=C1	REAL300018586807	0	41	0.0	-26.77	342.89	9.57	-17.20
CC(C)C1=CC=C(C(NCC2=CC=NC=C2Cl)C(=O)[O-])C=C1	REAL300018586807	1	40	-1.0	-49.47	346.40	8.46	-41.01
CC(C)C1=CC=C(C([NH2+]CC2=CC(F)=CC(Br)=C2)C(=O)[O-])C=C1	REAL300018586808	0	42	0.0	-31.56	362.01	11.52	-20.04
CC1=CC(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=NN1C	REAL300018586809	0	44	-1.0	-59.46	359.01	8.00	-51.46
CC(C)C1=CC=C(C([NH2+]C(C)CC2=CC=C(F)C=C2Cl)C(=O)[O-])C=C1	REAL300018586810	0	48	0.0	-28.34	382.33	12.95	-15.39
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=N1	REAL300018586811	0	46	0.0	-33.19	367.27	9.43	-23.76
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=N1	REAL300018586811	1	45	-1.0	-45.40	368.21	8.34	-37.06
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC(N3C=CC=N3)=C2)C(=O)[O-])C=C1	REAL300018586812	0	49	0.0	-30.91	392.05	12.01	-18.90
CCN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586813	0	44	-1.0	-47.00	356.69	10.09	-36.91
CC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)N1C	REAL300018586814	0	44	-1.0	-54.48	357.65	8.86	-45.62
CC(C)C1=CC=C(C([NH2+]CC2=CC3=CC=NC=C3C=C2)C(=O)[O-])C=C1	REAL300018586815	0	47	0.0	-33.93	376.62	11.34	-22.59
CC1=C(Br)SC(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586816	0	41	-1.0	-47.02	368.19	10.24	-36.78
CC1=C(Br)SC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586816	1	42	0.0	-28.06	365.81	11.28	-16.78
CC(C)C1=CC=C(C(NCC2=CN=C3CCCN23)C(=O)[O-])C=C1	REAL300018586817	0	45	-1.0	-49.51	360.18	9.34	-40.17
CC(C)C1=CC=C(C([NH2+]C2CCN(S(C)(=O)=O)CC2)C(=O)[O-])C=C1	REAL300018586818	0	50	0.0	-43.68	388.61	6.68	-37.00
CC(C)C1=CC=C(C(NCC2=CC=C(F)C=N2)C(=O)[O-])C=C1	REAL300018586819	0	40	-1.0	-53.56	337.81	8.12	-45.44
CC1=C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)SC=N1	REAL300018586820	0	40	-1.0	-49.11	340.62	7.64	-41.47
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)SC=N1	REAL300018586820	1	41	0.0	-29.29	336.30	8.55	-20.74
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586821	0	46	0.0	-31.96	371.53	10.24	-21.72
CC(C)C1=CC=C(C([NH2+]C(C)CC2=CN=CC=N2)C(=O)[O-])C=C1	REAL300018586822	0	46	0.0	-33.80	358.03	9.22	-24.58
CC(C)C1=CC=C(C([NH2+]CC2=CN=C(C(C)(C)C)N=C2)C(=O)[O-])C=C1	REAL300018586823	0	52	0.0	-33.32	407.24	10.83	-22.49
CC(C)C1=CC=C(C(NCC2=CN=C(C(C)(C)C)N=C2)C(=O)[O-])C=C1	REAL300018586823	1	51	-1.0	-48.69	408.05	9.83	-38.86
COC1=CC=CC=C1N1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)CC1	REAL300018586824	0	58	0.0	-32.13	431.41	10.76	-21.37
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C(Cl)=C1	REAL300018586825	0	45	0.0	-24.68	367.80	11.92	-12.76
CC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C(Cl)=C1	REAL300018586825	1	44	-1.0	-48.72	368.38	10.86	-37.86
CC(C)C1=CC=C(C([NH2+]CC2=CC=C([N+](=O)[O-])C(Cl)=C2)C(=O)[O-])C=C1	REAL300018586826	0	44	0.0	-40.49	374.99	11.88	-28.61
CC(C)C1=CC=C(C([NH2+]CCC2=CC=CC(Cl)=C2)C(=O)[O-])C=C1	REAL300018586827	0	45	0.0	-33.88	372.56	12.13	-21.75
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=CC=C1OC1=CC=CN=C1	REAL300018586828	0	55	0.0	-34.82	438.79	12.58	-22.24
CC1=CC=C(C2=NC=C(CNC(C(=O)[O-])C3=CC=C(C(C)C)C=C3)S2)C=C1	REAL300018586829	0	50	-1.0	-51.76	423.12	11.51	-40.25
CC1=CC=C(C2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)C)C=C3)S2)C=C1	REAL300018586829	1	51	0.0	-32.27	422.04	12.57	-19.70
CC(C)C1=CC=C(C([NH2+]CC2=CC(Cl)=CC3=CC=CN=C32)C(=O)[O-])C=C1	REAL300018586830	0	47	0.0	-27.39	390.76	11.87	-15.52
CC(C)C1=CC=C(C([NH2+]CC2=C(Cl)C=CC3=CC=CN=C32)C(=O)[O-])C=C1	REAL300018586831	0	47	0.0	-29.15	388.06	11.76	-17.39
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(S(C)=O)C=C2)C(=O)[O-])C=C1	REAL300018586832	0	47	0.0	-45.06	387.85	9.47	-35.59
CC(C)C1=CC=C(C([NH2+]CC2=CC=C([N+](=O)[O-])C=C2Cl)C(=O)[O-])C=C1	REAL300018586833	0	44	0.0	-30.48	376.53	11.99	-18.49
CC(C)C1=CC=C(C(NCC2=CC=C([N+](=O)[O-])C=C2Cl)C(=O)[O-])C=C1	REAL300018586833	1	43	-1.0	-44.89	376.60	11.02	-33.87
CC(C)C1=CC=C(C(NCC2=CC=C(C3=C(F)C=CC=C3F)O2)C(=O)[O-])C=C1	REAL300018586834	0	48	-1.0	-59.94	411.39	11.88	-48.06
CC1=CC(F)=CC=C1C1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)O1	REAL300018586835	0	51	-1.0	-48.50	421.37	12.39	-36.11
CCC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC=C(C(C)C)C=C3)O2)C=C1	REAL300018586836	0	54	-1.0	-51.73	437.31	13.08	-38.65
CCC1CC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)CCO1	REAL300018586837	0	49	0.0	-30.62	366.82	9.42	-21.20
CC(C)C1=CC=C(C([NH2+]C2CCOC(C(C)C)C2)C(=O)[O-])C=C1	REAL300018586838	0	52	0.0	-30.42	383.84	9.95	-20.47
CC(C)C1=CC=C(C([NH2+]CC2=CC=C3CCCCC3=C2)C(=O)[O-])C=C1	REAL300018586839	0	52	0.0	-29.53	397.01	13.33	-16.20
CC(C)C1=CC=C(C([NH2+]C2CCC(C3CCCCC3)CC2)C(=O)[O-])C=C1	REAL300018586840	0	61	0.0	-27.62	424.84	14.04	-13.58
CC(C)CC(C)CC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586841	0	56	0.0	-30.36	405.18	12.16	-18.20
CC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1	REAL300018586842	0	51	0.0	-32.15	391.11	12.78	-19.37
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1C(C)(C)C	REAL300018586843	0	58	0.0	-29.73	434.36	12.80	-16.93
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)O1	REAL300018586844	0	45	-1.0	-48.14	371.57	7.76	-40.38
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC(OC(C)(C)C)=C2)C(=O)[O-])C=C1	REAL300018586845	0	55	0.0	-29.33	416.02	12.01	-17.32
CC(C)C1=CC=C(C([NH2+]CC(C)C2CCCCC2)C(=O)[O-])C=C1	REAL300018586846	0	54	0.0	-30.57	390.15	12.27	-18.30
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(S(N)(=O)=O)C=C2)C(=O)[O-])C=C1	REAL300018586847	0	47	0.0	-38.41	388.55	5.80	-32.61
CC(C)C1=CC=C(C([NH2+]C2CCC3=CC=CC(Cl)=C3C2)C(=O)[O-])C=C1	REAL300018586848	0	49	0.0	-32.89	385.59	12.77	-20.12
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C(C)=C1	REAL300018586849	0	52	0.0	-29.12	399.86	11.65	-17.47
COC1=CC(C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586850	0	49	0.0	-26.87	385.16	10.89	-15.98
CC(C)C1=CC=C(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2N)C(=O)[O-])C=C1	REAL300018586851	0	44	0.0	-30.20	377.28	9.96	-20.24
CC(C)C1=CC=C(C([NH2+]C2CCC(C3=CC=C(F)C=C3)C2)C(=O)[O-])C=C1	REAL300018586852	0	52	0.0	-33.00	401.04	13.27	-19.73
CC1=NC(C)=C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)O1	REAL300018586853	0	43	-1.0	-49.24	353.29	5.90	-43.34
COCC1=CSC(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586854	0	45	-1.0	-48.14	380.78	8.58	-39.56
COCC1=CSC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586854	1	46	0.0	-30.83	379.21	9.64	-21.19
CCCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)S1	REAL300018586855	0	47	-1.0	-47.38	389.27	11.21	-36.17
CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)S1	REAL300018586855	1	48	0.0	-27.19	389.41	12.30	-14.89
CC(C)C1=CC=C(C(NCC2=NC=CN2C(C)C)C(=O)[O-])C=C1	REAL300018586856	0	47	-1.0	-47.42	375.97	9.60	-37.82
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=CC=C1[N+](=O)[O-]	REAL300018586857	0	47	0.0	-32.83	373.25	11.98	-20.85
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=CC=C1Br	REAL300018586858	0	45	0.0	-30.89	373.82	12.02	-18.87
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=CC=C1Cl	REAL300018586859	0	46	0.0	-32.43	379.22	10.66	-21.77
CC1=CC(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=CS1	REAL300018586860	0	41	-1.0	-50.58	348.56	9.57	-41.01
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=CS1	REAL300018586860	1	42	0.0	-28.86	345.55	10.56	-18.30
CC(C)C1=CC=C(C(NCC2=C3OC=CC3=CC=C2)C(=O)[O-])C=C1	REAL300018586861	0	44	-1.0	-58.10	363.80	10.19	-47.91
CC(C)C1=CC=C(C([NH2+]CC2=C3OC=CC3=CC=C2)C(=O)[O-])C=C1	REAL300018586861	1	45	0.0	-28.15	362.95	11.19	-16.96
CC(C)C1=CC=C(C(NCC2=NN(C3=CC=CC=C3)C=C2)C(=O)[O-])C=C1	REAL300018586862	0	48	-1.0	-61.70	395.54	10.95	-50.75
CC(C)C1=CC=C(C(NCC2=CN=C(C(F)(F)F)S2)C(=O)[O-])C=C1	REAL300018586863	0	40	-1.0	-45.46	362.52	8.27	-37.19
CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586864	0	48	0.0	-30.39	377.63	9.94	-20.45
CC(C)C1=CC=C(C(NCC2=NN3CCCCC3=C2)C(=O)[O-])C=C1	REAL300018586865	0	48	-1.0	-55.98	379.84	9.10	-46.88
CCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586866	0	48	0.0	-29.61	378.50	12.30	-17.31
COC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)S1	REAL300018586867	0	41	-1.0	-48.70	354.21	5.42	-43.28
CC(C)C1=CC=C(C([NH2+]C2CC3=CC=C(Cl)C=C3C2)C(=O)[O-])C=C1	REAL300018586868	0	46	0.0	-32.22	374.03	12.41	-19.81
CC(C)C1=CC=C(C([NH2+]C2CCC3(CC3)CC2)C(=O)[O-])C=C1	REAL300018586869	0	49	0.0	-30.52	365.17	11.53	-18.99
CC(C)C1=CC=C(C(NCC2=CC3=C(C=N2)OCCO3)C(=O)[O-])C=C1	REAL300018586870	0	46	-1.0	-56.63	376.08	7.18	-49.45
CC(C)C1=CC=C(C([NH2+]CC2=CN=C3C=CC(Cl)=CN23)C(=O)[O-])C=C1	REAL300018586871	0	45	0.0	-31.18	377.25	11.75	-19.43
CC(C)C1=CC=C(C([NH2+]C2C[C@@H]3CC[C@@H](C3)C2)C(=O)[O-])C=C1	REAL300018586872	0	49	0.0	-27.03	337.68	11.72	-15.31
CC1=CC=CN2C(CNC(C(=O)[O-])C3=CC=C(C(C)C)C=C3)=CN=C12	REAL300018586873	0	47	-1.0	-51.92	384.70	10.92	-41.00
CC1=CC=CN2C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)C)C=C3)=CN=C12	REAL300018586873	1	48	0.0	-31.00	381.98	11.84	-19.16
CCN1N=CN=C1CNC(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586874	0	43	-1.0	-48.42	351.27	8.88	-39.54
CC(C)C1=CC=C(C([NH2+]CC2=CN=C(Cl)N2C)C(=O)[O-])C=C1	REAL300018586875	0	42	0.0	-33.81	350.63	9.70	-24.11
CC(C)C1=CC=C(C(NCC2=CN=C(Cl)N2C)C(=O)[O-])C=C1	REAL300018586875	1	41	-1.0	-49.16	352.79	8.73	-40.43
CC(C)C1=CC=C(C([NH2+]CC2=CN=C(Br)N2C)C(=O)[O-])C=C1	REAL300018586876	0	42	0.0	-33.86	354.92	9.73	-24.13
CC(C)C1=CC=C(C(NCC2=CN=C(Br)N2C)C(=O)[O-])C=C1	REAL300018586876	1	41	-1.0	-49.55	357.08	8.76	-40.79
CC(C)C1=CC=C(C(NCC2=CN(C3=CC=C(F)C=C3)N=N2)C(=O)[O-])C=C1	REAL300018586877	0	47	-1.0	-54.68	393.49	9.64	-45.04
CC(C)C1=CC=C(C([NH2+]CC2=CC(C(F)(F)F)=NN2)C(=O)[O-])C=C1	REAL300018586878	0	42	0.0	-34.31	356.67	8.20	-26.11
CC(C)C1=CC=C(C(NCC2=CC(C(F)(F)F)=NN2)C(=O)[O-])C=C1	REAL300018586878	1	41	-1.0	-44.30	357.49	7.22	-37.08
CC1=CN=C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)N1C	REAL300018586879	0	44	-1.0	-58.77	356.97	8.68	-50.09
CC(C)C1=CC=C(C([NH2+]CC2=CC3=C(F)C=CC=C3N2)C(=O)[O-])C=C1	REAL300018586880	0	46	0.0	-35.67	374.00	10.89	-24.78
CC(C)C1=CC=C(C([NH2+]CC2=CC3=CC=C(F)C=C3N2)C(=O)[O-])C=C1	REAL300018586881	0	46	0.0	-33.48	373.91	10.88	-22.60
CCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=N1	REAL300018586882	0	47	-1.0	-47.47	384.14	7.37	-40.10
CC1=C(Cl)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586883	0	45	0.0	-28.00	363.16	11.89	-16.11
CC(C)C1=CC=C(C([NH2+]CC2=CC3=CC=NC=C3S2)C(=O)[O-])C=C1	REAL300018586884	0	44	0.0	-30.72	366.44	10.58	-20.14
CC(C)C1=CC=C(C(NCC2=CC3=CC=NC=C3S2)C(=O)[O-])C=C1	REAL300018586884	1	43	-1.0	-47.43	367.37	9.52	-37.91
CC1=CC=CC2=NC=C(CNC(C(=O)[O-])C3=CC=C(C(C)C)C=C3)N21	REAL300018586885	0	47	-1.0	-55.84	374.22	10.72	-45.12
CC1=CC=CC2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)C)C=C3)N21	REAL300018586885	1	48	0.0	-28.86	365.24	11.46	-17.40
CC(C)C1=CC=C(C([NH2+]C(C)CCC2=NNC3=CC=CC=C32)C(=O)[O-])C=C1	REAL300018586886	0	54	0.0	-33.41	419.52	11.56	-21.85
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586887	0	54	0.0	-30.71	408.56	12.82	-17.89
C=CCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586888	0	51	0.0	-30.69	388.35	12.08	-18.61
CC1=CC(Cl)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586889	0	45	0.0	-29.42	373.76	12.04	-17.38
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1	REAL300018586890	0	49	0.0	-31.50	389.38	10.57	-20.93
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586891	0	54	0.0	-24.84	390.58	10.23	-14.61
CC(C)C1=CC=C(C([NH2+]CC2=CC3=CC=CC(F)=C3N=C2)C(=O)[O-])C=C1	REAL300018586892	0	47	0.0	-35.38	383.03	11.31	-24.07
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=CC2=CC=CN=C12	REAL300018586893	0	50	0.0	-33.23	396.88	12.06	-21.17
CC(C)C1=CC=C(C([NH2+]C2CCCC(C(C)C)C2)C(=O)[O-])C=C1	REAL300018586894	0	54	0.0	-31.15	390.30	11.95	-19.20
CC1=C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)SN=N1	REAL300018586895	0	39	-1.0	-46.43	335.84	6.97	-39.46
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1C	REAL300018586896	0	55	0.0	-30.82	428.57	12.64	-18.18
COC1=C(C)C=NC(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1C	REAL300018586897	0	50	-1.0	-48.77	397.71	8.56	-40.21
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586898	0	52	0.0	-27.20	407.52	12.44	-14.76
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C1	REAL300018586899	0	51	0.0	-30.86	372.81	11.49	-19.37
CC(C)C1=CC=C(C(NCC2=CC=C(S(C)(=O)=O)S2)C(=O)[O-])C=C1	REAL300018586900	0	44	-1.0	-54.82	388.33	6.44	-48.38
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC(F)=C2N)C(=O)[O-])C=C1	REAL300018586901	0	44	0.0	-28.48	349.70	8.94	-19.54
CC(C)C1=CC=C(C([NH2+]C2CCN(CC3=CC=CC=C3)C(C)C2)C(=O)[O-])C=C1	REAL300018586902	0	60	0.0	-30.55	444.76	12.06	-18.49
CC(C)C1=CC=C(C([NH2+]C2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])C=C1	REAL300018586902	1	61	1.0	-74.13	433.87	13.52	-60.61
CC(C)C1=CC=C(C([NH2+]C2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])C=C1	REAL300018586902	1	61	1.0	-73.41	446.58	14.14	-59.27
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(C(F)F)C=C2)C(=O)[O-])C=C1	REAL300018586903	0	45	0.0	-34.85	369.80	11.81	-23.04
CC(C)C1=CC=C(C(NCC2=CC3=CC(Cl)=CN=C3O2)C(=O)[O-])C=C1	REAL300018586904	0	43	-1.0	-50.21	373.59	7.72	-42.49
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC3=C2CCC3)C(=O)[O-])C=C1	REAL300018586905	0	49	0.0	-28.45	378.53	12.66	-15.79
CC(C)C1=CC=C(C(NCC2=NC(Cl)=CS2)C(=O)[O-])C=C1	REAL300018586906	0	37	-1.0	-46.09	338.42	7.39	-38.70
COC1=NSC(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586907	0	41	-1.0	-47.17	353.74	5.80	-41.37
CC(C)C1=CC=C(C(NCC2=NC=CC3=CC=CC=C32)C(=O)[O-])C=C1	REAL300018586908	0	46	-1.0	-53.91	371.91	10.04	-43.87
CC(C)C1=CC=C(C([NH2+]CC2=NC=CC3=CC=CC=C32)C(=O)[O-])C=C1	REAL300018586908	1	47	0.0	-26.74	371.12	11.09	-15.65
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=NN1C	REAL300018586909	0	45	0.0	-34.33	356.13	9.08	-25.25
CCN(CC)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1F	REAL300018586910	0	56	0.0	-34.65	434.91	11.93	-22.72
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C(SC)C=C1OC	REAL300018586911	0	54	0.0	-28.96	429.96	11.00	-17.96
CC(C)C1=CC=C(C([NH2+]C2CCN(C3=CC=C(N(C)C)C=C3)CC2)C(=O)[O-])C=C1	REAL300018586912	0	62	0.0	-31.67	453.95	11.53	-20.14
CC(C)C1=CC=C(C([NH2+]C(C)CCC2=CC=CC=C2[N+](=O)[O-])C(=O)[O-])C=C1	REAL300018586913	0	53	0.0	-40.33	410.84	13.32	-27.01
CC(C)C1=CC=C(C([NH2+]C2CC3CCC(C3)C2)C(=O)[O-])C=C1	REAL300018586914	0	49	0.0	-27.26	338.15	11.73	-15.53
CC(C)C1=CC=C(C([NH2+]C2CC(C)CC(C3=CC=CC=C3)C2)C(=O)[O-])C=C1	REAL300018586915	0	58	0.0	-27.74	411.18	14.22	-13.52
CC(C)C1=CC=C(C(NCC2=CN=C(C3CC3)O2)C(=O)[O-])C=C1	REAL300018586916	0	44	-1.0	-52.33	364.06	7.14	-45.19
CC(C)C1=CC=C(C([NH2+]C2CC(C(C)(C)C)C2)C(=O)[O-])C=C1	REAL300018586917	0	51	0.0	-30.67	376.53	11.38	-19.29
CC(C)C1=CC=C(C(NCC2=NC3=CC=C(F)C=C3S2)C(=O)[O-])C=C1	REAL300018586918	0	43	-1.0	-48.63	373.20	9.31	-39.32
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=CC2=CC=CC=C21	REAL300018586919	0	52	0.0	-31.57	408.78	12.45	-19.12
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586920	0	48	0.0	-33.00	381.92	9.28	-23.72
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586921	0	49	0.0	-31.82	393.39	11.17	-20.65
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1	REAL300018586922	0	52	0.0	-34.61	399.79	11.41	-23.20
CC(C)C1=CC=C(C(NCC2=CC(C3CC3)=NN2C)C(=O)[O-])C=C1	REAL300018586923	0	48	-1.0	-45.07	387.41	9.45	-35.62
CC(C)C1=CC=C(C([NH2+]C2CC[N@@H+]3CCCC3C2)C(=O)[O-])C=C1	REAL300018586924	0	52	1.0	-74.52	370.25	11.35	-63.17
CC(C)C1=CC=C(C([NH2+]C2CC[N@H+]3CCCC3C2)C(=O)[O-])C=C1	REAL300018586924	1	52	1.0	-74.05	369.01	11.26	-62.79
CC(C)C1=CC=C(C(NC2CC[N@@H+]3CCCC3C2)C(=O)[O-])C=C1	REAL300018586924	1	51	0.0	-52.11	373.58	10.14	-41.97
CC(C)C1=CC=C(C(NC2CC[N@H+]3CCCC3C2)C(=O)[O-])C=C1	REAL300018586924	1	51	0.0	-48.53	372.90	10.59	-37.94
CC(C)C1=CC=C(C([NH2+]C2CCC3(CCCCC3)CC2)C(=O)[O-])C=C1	REAL300018586925	0	58	0.0	-31.07	402.97	12.71	-18.36
CC(C)C1=CC=C(C([NH2+]C(C)C(C)C2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018586926	0	51	0.0	-30.78	381.57	12.42	-18.36
CC(C)C1=CC=C(C([NH2+]C2CC3=C(C2)C2=CC=CC=C2N3)C(=O)[O-])C=C1	REAL300018586927	0	50	0.0	-33.41	388.43	11.90	-21.51
COC1=CC=CC2=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)C)C=C3)C=CC=C12	REAL300018586928	0	52	0.0	-29.52	403.03	12.30	-17.22
CC(C)C1=CC=C(C(NCC2=CC=NN2CC2CC2)C(=O)[O-])C=C1	REAL300018586929	0	48	-1.0	-50.06	386.38	9.87	-40.19
CC(C)C1=CC=C(C([NH2+]C(C)CCC2=CC=CN=C2)C(=O)[O-])C=C1	REAL300018586930	0	50	0.0	-35.30	382.99	11.12	-24.18
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC(C(C)C)=C2)C(=O)[O-])C=C1	REAL300018586931	0	51	0.0	-29.03	394.52	12.76	-16.27
CC(C)C1=CC=C(C(NCC2=CC=C(S(N)(=O)=O)O2)C(=O)[O-])C=C1	REAL300018586932	0	43	-1.0	-59.23	372.76	2.97	-56.26
CC(C)C1=CC=C(C([NH2+]C2CC=C(C3=CC=C(F)C=C3)CC2)C(=O)[O-])C=C1	REAL300018586933	0	53	0.0	-34.17	412.93	13.85	-20.32
CC(C)C1=CC=C(C([NH2+]C2CCC3(CCOCC3)CC2)C(=O)[O-])C=C1	REAL300018586934	0	56	0.0	-32.49	393.72	10.36	-22.13
COC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1C	REAL300018586935	0	48	0.0	-31.12	372.94	8.92	-22.20
CCC1=CNC(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=N1	REAL300018586936	0	44	-1.0	-57.78	359.43	7.91	-49.87
CC(C)C1=CC=C(C([NH2+]CCC2=CC=C(F)C=C2Cl)C(=O)[O-])C=C1	REAL300018586937	0	45	0.0	-32.22	375.97	12.09	-20.13
CC(C)C1=CC=C(C(NCC2=CC3=CN=CC=C3O2)C(=O)[O-])C=C1	REAL300018586938	0	43	-1.0	-48.53	359.04	8.67	-39.86
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(C(F)(F)F)S2)C(=O)[O-])C=C1	REAL300018586939	0	42	0.0	-34.13	366.47	11.18	-22.95
CC1=C2C=C(CNC(C(=O)[O-])C3=CC=C(C(C)C)C=C3)NC2=CC=C1	REAL300018586940	0	48	-1.0	-51.81	389.51	10.39	-41.42
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)C)C=C3)NC2=CC=C1	REAL300018586940	1	49	0.0	-32.09	388.45	11.46	-20.63
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)CC1	REAL300018586941	0	52	0.0	-34.37	388.70	10.20	-24.17
CC(C)C1=CC=C(C([NH2+]CC2=CSC(C(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018586942	0	42	0.0	-31.08	366.23	11.01	-20.07
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C(C)=C1	REAL300018586943	0	55	0.0	-29.68	419.94	12.41	-17.27
CC1=C(C)NC(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=N1	REAL300018586944	0	44	-1.0	-47.75	356.20	7.65	-40.10
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1OC1CC1	REAL300018586945	0	54	0.0	-34.01	425.41	11.74	-22.27
CC(C)C1=CC=C(C([NH2+]C2CCC3(CCCC3)CC2)C(=O)[O-])C=C1	REAL300018586946	0	55	0.0	-30.64	390.86	12.32	-18.32
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(C(F)F)N=C2)C(=O)[O-])C=C1	REAL300018586947	0	44	0.0	-33.37	363.72	9.92	-23.45
CC(C)C1=CC=C(C([NH2+]C2CCC3=CC=CC=C3CC2)C(=O)[O-])C=C1	REAL300018586948	0	52	0.0	-29.88	385.28	12.81	-17.07
CC(C)C1=CC=C(C(NCC2=NC=C(Br)S2)C(=O)[O-])C=C1	REAL300018586949	0	37	-1.0	-45.11	342.89	7.76	-37.35
CCC1(C)CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)CC1	REAL300018586950	0	54	0.0	-30.55	381.82	11.58	-18.97
CC(C)C1=CC=C(C([NH2+]C2CCCC3=CC=CC=C3C2)C(=O)[O-])C=C1	REAL300018586951	0	52	0.0	-34.64	385.93	12.83	-21.81
CC(C)C1=CC=C(C([NH2+]CC2=CN(C)N=C2C(F)F)C(=O)[O-])C=C1	REAL300018586952	0	45	0.0	-27.58	367.73	9.55	-18.03
CC(C)C1=CC=C(C(NCC2=CN(C)N=C2C(F)F)C(=O)[O-])C=C1	REAL300018586952	1	44	-1.0	-52.21	366.83	8.53	-43.68
CC(C)C1=CC=C(C([NH2+]C(C)C2CCCCCC2)C(=O)[O-])C=C1	REAL300018586953	0	54	0.0	-28.95	379.64	12.08	-16.87
CC(C)C1=CC=C(C(NC(C)C2=CC=C(C3=CC=CC=C3)C=N2)C(=O)[O-])C=C1	REAL300018586954	0	53	-1.0	-51.09	419.25	12.15	-38.94
CCC1(CC)CCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)CC1	REAL300018586955	0	57	0.0	-30.45	396.40	12.12	-18.33
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC3=C2CCOC3)C(=O)[O-])C=C1	REAL300018586956	0	50	0.0	-28.58	378.59	10.72	-17.86
CC(C)C1=CC=C(C([NH2+]CC2CC2C2=CC=C(F)C=C2)C(=O)[O-])C=C1	REAL300018586957	0	49	0.0	-36.59	385.80	12.79	-23.80
CC(C)C1=CC=C(C([NH2+]C(C)CC2=COC3=CC=CC=C23)C(=O)[O-])C=C1	REAL300018586958	0	51	0.0	-38.90	399.16	12.55	-26.35
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC(S(N)(=O)=O)=C2)C(=O)[O-])C=C1	REAL300018586959	0	47	0.0	-40.85	388.50	5.79	-35.06
CC(C)C1=CC=C(C(NCC2=CC=CC(S(N)(=O)=O)=C2)C(=O)[O-])C=C1	REAL300018586959	1	46	-1.0	-54.65	390.61	4.82	-49.83
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586960	0	47	-1.0	-45.79	380.13	9.13	-36.66
CC1=CC=C2C=C(CNC(C(=O)[O-])C3=CC=C(C(C)C)C=C3)NC2=C1	REAL300018586961	0	48	-1.0	-51.36	389.71	10.47	-40.89
CC1=CC=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)C)C=C3)NC2=C1	REAL300018586961	1	49	0.0	-30.74	386.94	11.41	-19.33
CC(C)C1=CC=C(C([NH2+]CC2=C3CCCN3N=C2)C(=O)[O-])C=C1	REAL300018586962	0	46	0.0	-34.71	360.77	9.44	-25.27
CC(C)C1=CC=C(C(NCC2=NN3CCCC3=C2)C(=O)[O-])C=C1	REAL300018586963	0	45	-1.0	-57.05	360.73	8.26	-48.79
CC(C)C1=CC=C(C(NCC2=NC=C(C(F)(F)F)S2)C(=O)[O-])C=C1	REAL300018586964	0	40	-1.0	-41.62	359.82	8.06	-33.56
CC(C)C1=CC=C(C([NH2+]C2CCCCC(C3=CC=CC=C3)C2)C(=O)[O-])C=C1	REAL300018586965	0	58	0.0	-32.00	422.62	14.07	-17.93
CC(C)C1=CC=C(C([NH2+]C2CCC(C(C)C)C2)C(=O)[O-])C=C1	REAL300018586966	0	51	0.0	-30.05	375.48	11.49	-18.56
CC(C)C1=CC=C(C(NCC2=CC3=CC=CN=C3O2)C(=O)[O-])C=C1	REAL300018586967	0	43	-1.0	-55.19	356.83	7.22	-47.97
CC1=CC(C)=CC(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)C)C=C3)C=C2)=C1	REAL300018586968	0	58	0.0	-32.02	452.64	15.61	-16.41
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=CC=C1N1C=NC=N1	REAL300018586969	0	51	0.0	-35.55	404.57	14.32	-21.23
CC(C)C1=CC=C(C([NH2+]C2CCCC(C)CC2)C(=O)[O-])C=C1	REAL300018586970	0	51	0.0	-28.42	365.29	11.20	-17.22
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)CC1	REAL300018586971	0	54	0.0	-28.50	383.81	11.84	-16.66
CC(C)C1=CC=C(C([NH2+]C2CCCC(C)(C)CC2)C(=O)[O-])C=C1	REAL300018586972	0	54	0.0	-30.88	374.58	11.44	-19.44
CC(C)C1=CC=C(C([NH2+]C2CCCC(C(C)(C)C)CC2)C(=O)[O-])C=C1	REAL300018586973	0	60	0.0	-32.15	414.74	12.68	-19.47
CC(C)C1=CC=C(C([NH2+]C2CCN(C)C(C)C2)C(=O)[O-])C=C1	REAL300018586974	0	50	0.0	-30.21	366.86	8.25	-21.96
CC(C)C1=CC=C(C([NH2+]C2CC[N@H+](C)C(C)C2)C(=O)[O-])C=C1	REAL300018586974	1	51	1.0	-75.86	363.16	10.73	-65.13
CC(C)C1=CC=C(C([NH2+]C2CC[N@@H+](C)C(C)C2)C(=O)[O-])C=C1	REAL300018586974	1	51	1.0	-72.58	370.31	10.60	-61.98
CC(C)C1=CC=C(C(NCC2=CC3=CC(F)=CC=C3O2)C(=O)[O-])C=C1	REAL300018586975	0	44	-1.0	-47.66	369.54	10.35	-37.31
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(OCC(F)F)C=C2)C(=O)[O-])C=C1	REAL300018586976	0	49	0.0	-36.91	398.68	11.39	-25.52
CC(C)C1=CC=C(C([NH2+]CC2=CC3=C(C=C2OC(F)F)OCO3)C(=O)[O-])C=C1	REAL300018586977	0	49	0.0	-33.90	399.55	9.17	-24.73
CC(C)C1=CC=C(C(NCC2=CC3=C(C=C2OC(F)F)OCO3)C(=O)[O-])C=C1	REAL300018586977	1	48	-1.0	-53.53	400.69	8.10	-45.43
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C(Br)=C1	REAL300018586978	0	46	0.0	-25.16	379.45	10.64	-14.52
COC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C(Br)=C1	REAL300018586978	1	45	-1.0	-50.16	381.58	9.57	-40.59
COCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=C1	REAL300018586979	0	49	0.0	-30.94	390.67	10.59	-20.35
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586980	0	52	0.0	-33.93	428.81	13.13	-20.80
CC(C)C1=CC=C(C(NCC2=CSC(CN(C)C)=N2)C(=O)[O-])C=C1	REAL300018586981	0	48	-1.0	-53.51	396.46	6.25	-47.26
CC(C)C1=CC=C(C([NH2+]CC2=CC=C(SC3=CC=CC=C3)C=C2)C(=O)[O-])C=C1	REAL300018586982	0	53	0.0	-32.86	436.22	14.97	-17.89
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586983	0	59	0.0	-40.08	443.22	11.82	-28.26
CC1=CC=C(CC[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1	REAL300018586984	0	48	0.0	-33.62	376.60	12.27	-21.35
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1OC	REAL300018586985	0	53	0.0	-32.32	407.20	10.61	-21.71
CC(C)C1=CC=C(C([NH2+]CC2=CC=CC=C2C2CC2)C(=O)[O-])C=C1	REAL300018586986	0	49	0.0	-28.02	373.15	12.70	-15.32
CC1=C(Br)C=C(CNC(C(=O)[O-])C2=CC=C(C(C)C)C=C2)S1	REAL300018586987	0	41	-1.0	-44.74	367.68	10.29	-34.45
CC1=C(Br)C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)S1	REAL300018586987	1	42	0.0	-29.18	366.90	11.34	-17.84
CC(C)C1=CC=C(C([NH2+]CCC2=CC=C(F)C=C2F)C(=O)[O-])C=C1	REAL300018586988	0	45	0.0	-32.82	367.67	11.71	-21.11
CC1=CC(CC[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)=CC(C)=C1	REAL300018586989	0	51	0.0	-34.25	399.97	12.97	-21.28
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C(C)=C1OC	REAL300018586990	0	59	0.0	-36.01	442.02	11.67	-24.34
COC1=CC=C(N2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C(C)C)C=C3)C=N2)C=C1	REAL300018586991	0	53	0.0	-37.23	423.94	11.38	-25.85
CC(C)C1=CC=C(C([NH2+]C(C)CCC2=CSC=C2)C(=O)[O-])C=C1	REAL300018586992	0	48	0.0	-31.61	382.43	11.91	-19.70
COCCC1=CC=C(OCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C(C)C)C=C2)C=C1	REAL300018586993	0	59	0.0	-28.71	456.38	11.61	-17.10
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018586994	0	52	0.0	-32.57	424.28	13.30	-19.27
CC(C)C1=CC=C(C([NH2+]C2CCCC(C3=CC=C(Cl)C=C3)C2)C(=O)[O-])C=C1	REAL300018586995	0	55	0.0	-30.96	421.93	14.41	-16.55
CC(C)C1=CC=C(C(NCC2=CC(C3=CC=CC=N3)=NN2)C(=O)[O-])C=C1	REAL300018586996	0	47	-1.0	-51.07	391.43	7.99	-43.08
CC(C)C1=CC=C(C([NH2+]C(C)CC2=CN(C)N=C2)C(=O)[O-])C=C1	REAL300018586997	0	48	0.0	-39.74	373.59	9.91	-29.83
CC(C)C1=CC=C(C([NH2+]CC2=CN=C3C(=C2)C=NN3C)C(=O)[O-])C=C1	REAL300018586998	0	47	0.0	-38.25	379.93	10.00	-28.25
CC(C)C1=CC=C(C([NH2+]C(C)CCC2=CC=C(F)C=C2F)C(=O)[O-])C=C1	REAL300018586999	0	51	0.0	-30.15	404.34	13.10	-17.05
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C(C)C)C=C1	REAL300018587000	0	54	0.0	-36.79	426.78	13.81	-22.98
CC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1F	REAL300018588346	0	46	0.0	-63.09	380.88	12.91	-50.18
CC1(C)CCCCC1[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588347	0	52	0.0	-66.10	380.51	12.64	-53.46
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC(Cl)=CC=C2[N+](=O)[O-])=C1	REAL300018588349	0	45	0.0	-66.53	390.39	13.30	-53.23
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=CC(Cl)=CC=C2[N+](=O)[O-])=C1	REAL300018588349	1	44	-1.0	-66.81	390.99	12.06	-54.75
CC(C)=CCCC(C)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588350	0	52	0.0	-66.38	403.07	13.30	-53.08
CC1(C)CC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)CC(C)(C)C1	REAL300018588351	0	58	0.0	-67.67	424.09	13.49	-54.18
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588352	0	56	0.0	-70.55	442.80	14.39	-56.16
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=C(C3=CC=CS3)C=C2)=C1	REAL300018588353	0	50	0.0	-75.37	421.30	14.83	-60.54
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC3=CC=CC=C3S2)=C1	REAL300018588354	0	46	0.0	-77.33	391.21	13.76	-63.57
CC(C)OC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300018588355	0	53	0.0	-73.92	423.07	13.06	-60.86
CC1=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=CC=C1F	REAL300018588356	0	46	0.0	-77.47	380.69	12.92	-64.55
CC1CCC(C)C([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C1	REAL300018588357	0	52	0.0	-63.23	385.07	13.07	-50.16
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=C3NC=CC3=CC=C2)=C1	REAL300018588358	0	47	0.0	-74.18	385.54	12.22	-61.96
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CSC([N+](=O)[O-])=C2)=C1	REAL300018588359	0	42	0.0	-64.72	374.20	12.00	-52.72
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=CSC([N+](=O)[O-])=C2)=C1	REAL300018588359	1	41	-1.0	-51.74	370.75	10.62	-41.12
CC1CC(C)CC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C1	REAL300018588360	0	52	0.0	-65.10	394.81	12.80	-52.30
CC(C)CC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300018588361	0	55	0.0	-72.03	435.11	14.89	-57.14
CC1=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=CC(C)=C1	REAL300018588362	0	49	0.0	-72.06	396.80	13.54	-58.52
COC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1[N+](=O)[O-]	REAL300018588363	0	49	0.0	-81.86	409.51	12.95	-68.91
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC(Cl)=CC(Cl)=C2)=C1	REAL300018588364	0	43	0.0	-77.68	387.43	13.23	-64.45
CC1=CC=CC(C)=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588365	0	49	0.0	-72.10	386.93	13.27	-58.83
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=CC(OC(F)F)=C2)=C1	REAL300018588366	0	47	0.0	-78.27	393.23	11.80	-66.47
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=NC=CS2)=C1	REAL300018588367	0	38	-1.0	-52.91	335.95	7.98	-44.93
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=NC=CS2)=C1	REAL300018588367	1	39	0.0	-74.49	338.60	9.35	-65.14
CC(C)C1CCC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300018588368	0	55	0.0	-57.90	409.26	13.31	-44.59
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CN=CN=C2)=C1	REAL300018588369	0	41	0.0	-80.55	343.43	10.22	-70.33
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=C3OC(F)(F)OC3=C2)=C1	REAL300018588370	0	46	0.0	-68.79	393.77	11.30	-57.49
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=NC3=CC=CC=C23)=C1	REAL300018588371	0	48	0.0	-81.37	390.23	12.47	-68.90
CS(=O)(=O)C1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300018588372	0	49	0.0	-87.58	414.62	9.73	-77.85
CC1CCCC1[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588373	0	46	0.0	-63.66	354.98	11.66	-52.00
CC(CCOCC1=CC=CC=C1)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588374	0	56	0.0	-68.20	444.95	13.62	-54.58
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)=C1	REAL300018588375	0	50	0.0	-75.18	414.56	14.50	-60.68
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CCOCC2)=C1	REAL300018588376	0	44	0.0	-65.72	344.09	9.22	-56.50
CC(C)CCCC(C)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588377	0	54	0.0	-66.35	412.11	13.38	-52.97
CCCCC(CC)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588378	0	51	0.0	-77.69	384.90	12.94	-64.75
COC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C2=CC=CC=C12	REAL300018588379	0	53	0.0	-76.32	423.13	13.70	-62.62
CCC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)S1	REAL300018588380	0	46	0.0	-58.42	387.76	12.88	-45.54
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CCCOC2)=C1	REAL300018588381	0	45	0.0	-74.09	360.93	10.03	-64.06
CN1C2=CC=CC=C2N=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588382	0	49	0.0	-86.84	400.32	12.56	-74.28
CN1C2=CC=CC=C2N=C1CNCC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588382	1	48	-1.0	-73.12	399.25	11.26	-61.86
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=C3OCCC3=C2)=C1	REAL300018588383	0	48	0.0	-75.20	389.88	12.06	-63.14
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=C(N3CCCC3)N=C2)=C1	REAL300018588384	0	54	0.0	-76.17	427.91	12.13	-64.04
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CN=CS2)=C1	REAL300018588385	0	39	0.0	-75.52	338.57	9.45	-66.07
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=C3C=CNC3=CC=C2)=C1	REAL300018588386	0	47	0.0	-71.01	385.36	12.24	-58.77
CN1C=NC=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588387	0	43	0.0	-82.36	354.09	11.34	-71.02
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=C3C=CNC3=C2)=C1	REAL300018588388	0	47	0.0	-73.62	385.36	12.24	-61.38
CC1=NN(C)C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588389	0	46	0.0	-80.45	376.79	10.37	-70.08
CC(CC1=CC=CS1)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588390	0	46	0.0	-70.50	379.01	12.67	-57.83
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=CC3=C2OC(F)(F)O3)=C1	REAL300018588391	0	46	0.0	-87.01	393.94	11.30	-75.71
CC1=CC(F)=CC=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588392	0	46	0.0	-78.02	375.59	12.91	-65.11
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588393	0	58	0.0	-67.17	433.55	15.11	-52.06
CN(C)C1=CC=CC=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588394	0	51	0.0	-76.82	405.43	12.52	-64.30
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=CC(C3=CC=CN=C3)=C2)=C1	REAL300018588395	0	52	0.0	-80.78	423.20	13.86	-66.92
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)=C1	REAL300018588396	0	52	0.0	-79.12	423.40	13.87	-65.25
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=CSC=N2)=C1	REAL300018588397	0	38	-1.0	-56.68	335.78	7.84	-48.84
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CSC=N2)=C1	REAL300018588397	1	39	0.0	-60.78	338.77	9.20	-51.58
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CCN(C3=CN=CC=N3)CC2)=C1	REAL300018588398	0	53	0.0	-74.90	414.37	10.05	-64.85
CC1=NNC(C)=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588399	0	46	0.0	-78.71	374.29	9.76	-68.95
CC(C)(C)N1C=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=N1	REAL300018588400	0	52	0.0	-57.08	416.93	12.02	-45.06
CN1N=CC=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588401	0	43	0.0	-80.26	354.67	9.79	-70.47
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CN=C(N3CCCC3)N=C2)=C1	REAL300018588402	0	53	0.0	-63.25	423.06	12.10	-51.15
CC(C)C1=NN(C)C=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588403	0	52	0.0	-79.27	417.71	11.80	-67.47
COCCOC1=CC=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588404	0	54	0.0	-78.02	438.95	11.71	-66.31
COC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1Cl	REAL300018588405	0	47	0.0	-74.48	399.51	12.07	-62.41
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588406	0	55	0.0	-85.45	435.55	13.77	-71.68
CC(C)N1C2=CC=CC=C2N=C1CNCC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588406	1	54	-1.0	-70.17	434.68	12.43	-57.74
COC1=NC=CC=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588407	0	46	0.0	-52.94	379.90	8.98	-43.96
COC1=NC=CC=C1CNCC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588407	1	45	-1.0	-53.80	378.99	7.64	-46.16
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=C(Br)C=N2)=C1	REAL300018588408	0	42	0.0	-78.80	370.20	10.99	-67.81
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=CC=C(Br)C=N2)=C1	REAL300018588408	1	41	-1.0	-61.15	369.24	9.65	-51.50
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=CC3=NC=CC=C23)=C1	REAL300018588409	0	48	0.0	-80.69	389.89	12.46	-68.23
CC1=NC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)S1	REAL300018588410	0	42	0.0	-72.96	360.65	10.16	-62.80
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=CC3=C2OCCO3)=C1	REAL300018588411	0	49	0.0	-71.36	397.10	11.42	-59.94
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=CC3=C2OCCCO3)=C1	REAL300018588412	0	52	0.0	-70.29	415.50	12.21	-58.08
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CC(C3=CC=CC(Cl)=C3)C2)=C1	REAL300018588413	0	50	0.0	-69.11	414.38	14.51	-54.60
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CC(C3=CC=CC=C3Cl)C2)=C1	REAL300018588414	0	50	0.0	-77.51	410.38	14.41	-63.10
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CN=C(C3=CC=CC=C3)N=C2)=C1	REAL300018588415	0	51	0.0	-83.83	423.11	13.49	-70.34
CCCN1C2=CC=CC=C2N=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588416	0	55	0.0	-67.33	444.72	14.22	-53.11
CCCN1C2=CC=CC=C2N=C1CNCC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588416	1	54	-1.0	-58.69	443.51	12.88	-45.81
CCCOC1=CC=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588417	0	53	0.0	-76.79	426.82	13.24	-63.55
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CC(C)(C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1)N1CCOCC1	REAL300018588498	0	55	0.0	-57.22	407.63	8.95	-48.27
CCC([NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1)C1CCCC1	REAL300018588499	0	52	0.0	-77.35	384.87	13.21	-64.14
CC1=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=NN1C	REAL300018588500	0	46	0.0	-60.62	376.21	10.39	-50.23
CC1=CC(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=NN1C	REAL300018588500	1	45	-1.0	-58.34	375.32	9.06	-49.28
CC(CC1=CC=C(F)C=C1Cl)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588501	0	49	0.0	-75.02	409.38	13.99	-61.03
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CC1=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=NO1	REAL300018588505	1	42	0.0	-67.59	350.75	10.36	-57.23
CCN1C=NC=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588506	0	46	0.0	-80.24	371.29	12.33	-67.91
CC1=NC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)N1C	REAL300018588507	0	46	0.0	-82.06	373.56	11.14	-70.92
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CC(CC1=CN=CC=N1)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588516	0	47	0.0	-76.31	375.24	10.87	-65.44
CC(C)(C)C1=NC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=N1	REAL300018588517	0	53	0.0	-62.51	425.65	12.17	-50.34
CC1=NOC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588518	0	42	0.0	-75.92	350.75	10.39	-65.53
CC1=NOC(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588518	1	41	-1.0	-64.40	349.81	9.07	-55.33
CC1=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=CO1	REAL300018588519	0	43	0.0	-72.59	353.87	11.00	-61.59
CC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C(Cl)=C1	REAL300018588520	0	46	0.0	-72.85	388.62	13.33	-59.52
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O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=NOC=C2)=C1	REAL300018588523	1	39	0.0	-67.76	328.80	9.53	-58.23
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O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC(F)=CC3=CC=CN=C32)=C1	REAL300018588526	0	48	0.0	-69.54	400.39	12.82	-56.72
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CC(C)CCN1C=CC=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588529	0	56	0.0	-73.88	436.54	14.69	-59.19
CCC1CC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)CCO1	REAL300018588530	0	50	0.0	-71.58	386.46	10.80	-60.78
CC(C)C1CC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)CCO1	REAL300018588531	0	53	0.0	-66.16	401.64	11.40	-54.76
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=C3CCCCC3=C2)=C1	REAL300018588532	0	53	0.0	-72.39	416.58	14.70	-57.69
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CCC(C3CCCCC3)CC2)=C1	REAL300018588533	0	62	0.0	-79.21	442.81	15.72	-63.49
CC(C)CC(C)CC(C)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588534	0	57	0.0	-64.80	424.66	13.53	-51.27
CCC1CCC1[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588535	0	46	0.0	-64.90	358.56	12.13	-52.77
CC1=CC=C(C(C)C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300018588536	0	52	0.0	-70.26	411.22	14.18	-56.08
COCC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)O1	REAL300018588537	0	47	0.0	-62.76	390.15	10.22	-52.54
COCC1=CC=C(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)O1	REAL300018588537	1	46	-1.0	-58.23	389.28	8.90	-49.33
CC(C)(C)OC1=CC=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588538	0	56	0.0	-77.59	434.05	13.32	-64.27
CC(C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1)C1CCCCC1	REAL300018588539	0	55	0.0	-68.46	409.66	13.65	-54.81
NS(=O)(=O)C1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300018588540	0	48	0.0	-87.40	407.97	7.16	-80.24
CCC(CC)(CC)C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588541	0	54	0.0	-68.18	392.50	12.71	-55.47
CC1=CN=C(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)O1	REAL300018588542	0	41	-1.0	-56.63	348.55	6.40	-50.23
CC1=CN=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)O1	REAL300018588542	1	42	0.0	-72.42	351.36	7.77	-64.65
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CCC3=CC=CC(Cl)=C3C2)=C1	REAL300018588543	0	50	0.0	-68.39	405.84	14.15	-54.24
CC1=CNC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=N1	REAL300018588544	0	43	0.0	-65.01	355.20	9.54	-55.47
CC1=CNC(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=N1	REAL300018588544	1	42	-1.0	-66.89	354.37	8.23	-58.66
CCOC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C(C)=C1	REAL300018588545	0	53	0.0	-77.04	420.60	13.06	-63.98
COC1=CC(C)=CC=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588546	0	50	0.0	-68.04	403.79	12.23	-55.81
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2CCC3=CC=CC=C3C2)=C1	REAL300018588547	0	53	0.0	-76.68	413.73	14.65	-62.03
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CCC(C3=CC=C(F)C=C3)C2)=C1	REAL300018588548	0	53	0.0	-74.01	419.97	14.64	-59.37
CC1=NC(C)=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)O1	REAL300018588549	0	45	0.0	-77.26	371.08	8.33	-68.93
CC1=NC(C)=C(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)O1	REAL300018588549	1	44	-1.0	-61.06	370.89	7.01	-54.05
COCC1=CSC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588550	0	47	0.0	-59.46	399.37	11.04	-48.42
CCCC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)S1	REAL300018588551	0	49	0.0	-72.12	409.04	13.67	-58.45
CC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)N=C1	REAL300018588552	0	45	0.0	-75.00	370.33	11.03	-63.97
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=NS2)=C1	REAL300018588553	0	39	0.0	-73.66	338.61	10.04	-63.62
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=CC=NS2)=C1	REAL300018588553	1	38	-1.0	-60.93	337.68	8.71	-52.22
CC(C)N1C=CN=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588554	0	49	0.0	-68.16	394.81	12.01	-56.15
CC(C)N1C=CN=C1CNCC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588554	1	48	-1.0	-62.43	392.00	10.66	-51.77
CC1=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=CC=C1[N+](=O)[O-]	REAL300018588555	0	48	0.0	-79.92	394.11	13.43	-66.49
COC1=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=CC=C1Cl	REAL300018588556	0	47	0.0	-78.72	399.51	12.07	-66.65
CC1=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=CS1	REAL300018588557	0	43	0.0	-71.72	365.81	11.96	-59.76
COC1=CC=CC(C)=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588558	0	50	0.0	-68.77	398.39	12.11	-56.66
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CC1CSCC1[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588562	0	44	0.0	-64.83	353.59	11.29	-53.54
CCC1=NN(C)C=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588563	0	49	0.0	-80.24	397.74	11.33	-68.91
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COC1=NC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)S1	REAL300018588566	0	43	0.0	-61.06	371.36	7.83	-53.23
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CC1=NC=CN=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588568	0	44	0.0	-77.23	360.45	9.03	-68.20
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CC1=CN=C(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)N1C	REAL300018588577	1	45	-1.0	-68.06	373.21	9.73	-58.33
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O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC3=CC=C(F)C=C3N2)=C1	REAL300018588579	0	47	0.0	-81.10	392.10	12.22	-68.88
CCOC1=CC=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=N1	REAL300018588580	0	49	0.0	-62.45	403.09	9.79	-52.66
CCOC1=CC=CC(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=N1	REAL300018588580	1	48	-1.0	-57.24	400.32	8.43	-48.81
CC1=C(Cl)C=CC=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588581	0	46	0.0	-72.61	382.77	13.27	-59.34
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC3=CC=NC=C3S2)=C1	REAL300018588582	0	45	0.0	-81.37	386.07	11.96	-69.41
CC1=CC=CC2=NC=C(C[NH2+]CC3=CC=CC=C3C3=CC=CC(C(=O)[O-])=C3)N21	REAL300018588583	0	49	0.0	-83.31	391.46	13.04	-70.27
CC(CCC1=NNC2=CC=CC=C21)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588584	0	55	0.0	-74.42	438.11	12.94	-61.48
CCC([NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1)C1CC1(C)C	REAL300018588585	0	52	0.0	-63.23	393.10	13.13	-50.10
C=CCCCCCC(C)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588586	0	55	0.0	-68.15	428.34	14.21	-53.94
C=CCCCCC(C)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588587	0	52	0.0	-67.57	406.84	13.43	-54.14
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COCC(CC(C)(C)C)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588590	0	55	0.0	-72.18	411.95	12.00	-60.18
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CC(C)C1CCCC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C1	REAL300018588593	0	55	0.0	-64.04	402.20	13.55	-50.49
CC1=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)SN=N1	REAL300018588594	0	41	0.0	-83.24	352.93	9.37	-73.87
CC1=C(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)SN=N1	REAL300018588594	1	40	-1.0	-56.68	350.33	8.00	-48.68
CCCOC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1C	REAL300018588595	0	56	0.0	-74.08	446.91	13.99	-60.09
COC1=C(C)C=NC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1C	REAL300018588596	0	52	0.0	-68.23	416.86	11.02	-57.21
COC1=CC2=CC=CC=C2C=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588597	0	53	0.0	-73.30	427.59	13.82	-59.48
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CCCCC23CCCC3)=C1	REAL300018588598	0	56	0.0	-68.33	403.99	13.89	-54.44
CCC1CCCC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C1	REAL300018588599	0	52	0.0	-53.25	386.00	13.04	-40.21
NC1=C(F)C=CC=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588600	0	45	0.0	-73.29	369.89	10.34	-62.95
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O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC3=CC(Cl)=CN=C3O2)=C1	REAL300018588602	0	45	0.0	-87.51	393.24	10.19	-77.32
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=CC3=C2CCC3)=C1	REAL300018588603	0	50	0.0	-73.23	398.51	14.05	-59.18
CN1C=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C([N+](=O)[O-])=N1	REAL300018588604	0	45	0.0	-99.99	382.25	11.58	-88.41
CN1C=C(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C([N+](=O)[O-])=N1	REAL300018588604	1	44	-1.0	-55.32	381.00	10.19	-45.13
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O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=NC(Cl)=CS2)=C1	REAL300018588605	1	39	0.0	-80.62	355.59	9.78	-70.84
COC1=NSC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588606	0	43	0.0	-62.69	371.16	8.13	-54.56
COC1=NSC(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588606	1	42	-1.0	-56.26	368.46	6.76	-49.50
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=NC=CC3=CC=CC=C32)=C1	REAL300018588607	0	48	0.0	-70.44	391.90	12.51	-57.93
COC1=CC=CC(Cl)=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588608	0	47	0.0	-60.07	396.03	11.98	-48.09
COC1=CC=CC(Cl)=C1CNCC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588608	1	46	-1.0	-56.86	395.19	10.61	-46.25
CC1=NC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)N1C1=CC=CC=C1	REAL300018588609	0	53	0.0	-73.55	433.06	14.49	-59.06
CC1=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=NN1C	REAL300018588610	0	46	0.0	-62.41	373.42	10.47	-51.94
CCCN1N=C(C)C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1C	REAL300018588611	0	55	0.0	-71.92	437.84	12.57	-59.35
CCOC1CC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C12CCCC2	REAL300018588612	0	57	0.0	-68.04	435.30	13.26	-54.78
CCC([NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1)C1CCC1	REAL300018588613	0	49	0.0	-55.29	369.92	12.31	-42.98
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CC3CCC(C3)C2)=C1	REAL300018588614	0	50	0.0	-73.10	355.04	13.35	-59.75
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CCCC(C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300018588616	0	55	0.0	-77.94	431.84	14.84	-63.10
CC1CC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)CC(C2=CC=CC=C2)C1	REAL300018588617	0	59	0.0	-82.33	443.36	16.17	-66.16
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CN=C(C3CC3)O2)=C1	REAL300018588618	0	46	0.0	-76.94	382.54	9.52	-67.42
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CC(C)OC1=CC=C(F)C=C1CNCC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588619	1	52	-1.0	-53.82	425.32	12.25	-41.57
CC(C)(C)C1CC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C1	REAL300018588620	0	52	0.0	-67.71	394.60	12.74	-54.97
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CCOC1=CN=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588623	0	49	0.0	-78.20	400.27	10.62	-67.58
CCOC1=CC(F)=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588624	0	50	0.0	-60.69	411.93	12.49	-48.20
COC1=CC=C(C(C)C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300018588625	0	53	0.0	-73.19	419.29	12.79	-60.40
CN1N=C(C2CC2)C=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588626	0	50	0.0	-80.76	406.55	11.88	-68.88
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CC([NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1)C(C)C1=CC=CC=C1	REAL300018588629	0	52	0.0	-68.22	404.92	13.86	-54.36
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CC3=C(C2)C2=CC=CC=C2N3)=C1	REAL300018588630	0	51	0.0	-76.45	407.45	13.30	-63.15
COC1=CC=CC2=C(C[NH2+]CC3=CC=CC=C3C3=CC=CC(C(=O)[O-])=C3)C=CC=C12	REAL300018588631	0	53	0.0	-77.04	423.15	13.70	-63.34
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=NN2CC2CC2)=C1	REAL300018588632	0	50	0.0	-79.58	404.76	12.25	-67.33
CC(CCC1=CC=CN=C1)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588633	0	51	0.0	-72.86	406.29	12.55	-60.31
CC(C)C1=CC=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588634	0	52	0.0	-72.05	414.19	14.14	-57.91
CN1N=CN=C1CNCC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588635	0	41	-1.0	-56.25	347.42	9.12	-47.13
CN1N=CN=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588635	1	42	0.0	-67.83	350.31	10.46	-57.37
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COC1=CN=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1C	REAL300018588638	0	49	0.0	-78.52	393.60	10.33	-68.19
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CCC1=CNC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=N1	REAL300018588640	0	46	0.0	-64.99	376.63	10.28	-54.71
CCC1=CNC(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=N1	REAL300018588640	1	45	-1.0	-54.99	375.73	8.97	-46.02
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CC1=C2C=C(C[NH2+]CC3=CC=CC=C3C3=CC=CC(C(=O)[O-])=C3)NC2=CC=C1	REAL300018588644	0	50	0.0	-77.39	406.65	12.80	-64.59
CCOC1CCC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300018588645	0	53	0.0	-53.83	405.58	11.69	-42.14
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CCCOC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C(C)=C1	REAL300018588647	0	56	0.0	-76.84	442.12	13.85	-62.99
CC1=C(C)NC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=N1	REAL300018588648	0	46	0.0	-64.44	374.94	10.07	-54.37
CC1=C(C)NC(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=N1	REAL300018588648	1	45	-1.0	-67.20	374.11	8.75	-58.45
CC1=CCC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300018588649	0	47	0.0	-57.71	366.39	12.17	-45.54
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CCC1(C)CCC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300018588653	0	55	0.0	-65.33	401.13	12.94	-52.39
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CN1C=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C(C(F)F)=N1	REAL300018588655	0	46	0.0	-83.82	383.12	10.79	-73.03
CC([NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1)C1CCCCCC1	REAL300018588656	0	55	0.0	-66.42	396.99	13.32	-53.10
CCC1(CC)CCC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300018588657	0	58	0.0	-68.09	415.67	13.45	-54.64
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=CC3=C2CCOC3)=C1	REAL300018588658	0	51	0.0	-79.55	401.23	12.18	-67.37
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2CC2C2=CC=C(F)C=C2)=C1	REAL300018588659	0	50	0.0	-76.20	409.38	14.40	-61.80
CC(CC1=COC2=CC=CC=C12)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588660	0	52	0.0	-64.24	415.83	13.90	-50.34
NS(=O)(=O)C1=CC=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588661	0	48	0.0	-94.24	408.06	7.16	-87.08
CCCN1N=CC=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588662	0	49	0.0	-79.07	394.03	11.47	-67.60
CC1=CC=C2C=C(C[NH2+]CC3=CC=CC=C3C3=CC=CC(C(=O)[O-])=C3)NC2=C1	REAL300018588663	0	50	0.0	-76.85	407.06	12.81	-64.04
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=C3CCCN3N=C2)=C1	REAL300018588664	0	47	0.0	-79.54	380.42	10.81	-68.73
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=NN3CCCC3=C2)=C1	REAL300018588665	0	47	0.0	-61.98	380.69	10.71	-51.27
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=NN3CCCC3=C2)=C1	REAL300018588665	1	46	-1.0	-60.20	379.48	9.40	-50.80
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=NC=C(C(F)(F)F)S2)=C1	REAL300018588666	0	41	-1.0	-59.91	378.60	9.21	-50.70
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=NC=C(C(F)(F)F)S2)=C1	REAL300018588666	1	42	0.0	-79.12	379.18	10.53	-68.59
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588667	0	51	0.0	-93.02	410.48	13.80	-79.22
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CCCCC(C3=CC=CC=C3)C2)=C1	REAL300018588668	0	59	0.0	-70.50	440.96	15.39	-55.11
CC(C)C1CCC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C1	REAL300018588669	0	52	0.0	-68.38	393.78	12.87	-55.51
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC3=CC=CN=C3O2)=C1	REAL300018588670	0	45	0.0	-88.01	376.48	9.69	-78.32
CC1=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=CC=C1N1C=NC=N1	REAL300018588671	0	52	0.0	-82.19	427.88	15.78	-66.41
CC1CCCC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300018588672	0	52	0.0	-59.39	384.31	12.57	-46.82
CCC1CCCC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300018588673	0	55	0.0	-59.79	402.27	13.21	-46.58
CC1(C)CCCC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300018588674	0	55	0.0	-67.53	393.60	12.78	-54.75
CC(C)(C)C1CCCC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300018588675	0	61	0.0	-66.47	433.39	14.02	-52.45
CC1CC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)CC[N@@H+]1C	REAL300018588676	0	52	1.0	-112.86	382.14	11.60	-101.26
CC1CC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)CC[N@H+]1C	REAL300018588676	1	52	1.0	-94.39	378.52	11.41	-82.98
CC1CC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)CCN1C	REAL300018588676	1	51	0.0	-64.90	385.64	9.65	-55.25
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC3=CC(F)=CC=C3O2)=C1	REAL300018588677	0	46	0.0	-80.47	388.12	12.81	-67.66
CC([NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1)C1CCCO1	REAL300018588678	0	47	0.0	-70.02	363.93	10.01	-60.01
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=C(OCC(F)F)C=C2)=C1	REAL300018588679	0	50	0.0	-75.86	418.08	12.76	-63.10
COCC1=CC=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588680	0	50	0.0	-73.69	409.04	11.94	-61.75
CN(C)CC1=NC(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=CS1	REAL300018588681	0	49	-1.0	-55.70	415.51	7.57	-48.13
CN(C)CC1=NC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=CS1	REAL300018588681	1	50	0.0	-61.03	416.54	8.90	-52.13
CC1=CC=C(CC[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300018588682	0	49	0.0	-68.35	396.72	13.66	-54.69
CCCCC(C)C(C)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588683	0	54	0.0	-65.20	407.37	13.22	-51.98
COC1=CC(C)=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1OC	REAL300018588684	0	54	0.0	-78.94	427.40	12.02	-66.92
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=CC=C2C2CC2)=C1	REAL300018588685	0	50	0.0	-73.89	397.03	14.21	-59.68
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CCC2=CC=C(F)C=C2F)=C1	REAL300018588686	0	46	0.0	-67.28	387.17	13.08	-54.20
CC1=CC(CC[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=CC(C)=C1	REAL300018588687	0	52	0.0	-68.35	418.13	14.31	-54.04
CC(CCC1=CSC=C1)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588688	0	49	0.0	-70.32	401.44	13.27	-57.05
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CNN=C2C2=CSC=C2)=C1	REAL300018588689	0	47	0.0	-71.69	401.05	11.04	-60.65
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC(C3=CC=CC=N3)=NN2)=C1	REAL300018588690	0	49	0.0	-84.51	410.01	10.45	-74.06
CC(CC1=CN(C)N=C1)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588691	0	49	0.0	-85.54	390.80	11.57	-73.97
CN1N=CC2=CC(C[NH2+]CC3=CC=CC=C3C3=CC=CC(C(=O)[O-])=C3)=CN=C21	REAL300018588692	0	48	0.0	-87.26	398.29	11.35	-75.91
CC(CCC1=CC=C(F)C=C1F)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588693	0	52	0.0	-69.08	422.75	14.45	-54.63
COCC(CC1CCOCC1)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588694	0	57	0.0	-79.56	423.51	11.07	-68.49
CN1C=C(CCC[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=N1	REAL300018588695	0	49	0.0	-76.94	399.80	11.57	-65.37
CC1CCC2=C(C1)SC(C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1)=N2	REAL300018588696	0	52	0.0	-74.88	423.13	12.57	-62.31
CC1CCC2=C(C1)SC(CNCC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1)=N2	REAL300018588696	1	51	-1.0	-52.88	420.59	11.20	-41.68
CCC1=CN=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)S1	REAL300018588697	0	45	0.0	-74.21	382.01	10.93	-63.28
CCC1=CN=C(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)S1	REAL300018588697	1	44	-1.0	-61.65	381.14	9.61	-52.04
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=C(F)N=C2)=C1	REAL300018588698	0	42	0.0	-80.00	355.25	10.38	-69.62
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CCC3COCCC3C2)=C1	REAL300018588699	0	54	0.0	-67.11	399.13	11.76	-55.35
CC1(C)CC2(CC([NH2+]CC3=CC=CC=C3C3=CC=CC(C(=O)[O-])=C3)C2)CO1	REAL300018588700	0	54	0.0	-70.72	417.84	11.77	-58.95
CC1CC2(CC([NH2+]CC3=CC=CC=C3C3=CC=CC(C(=O)[O-])=C3)C2)CO1	REAL300018588701	0	51	0.0	-69.48	397.81	11.09	-58.39
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CCOC3=CC=CC=C3C2)=C1	REAL300018588702	0	51	0.0	-68.82	398.82	12.44	-56.38
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CCCC3=C(C=CS3)C2)=C1	REAL300018588703	0	50	0.0	-66.49	397.87	13.39	-53.10
CN1C=NC2=CC=CC(C[NH2+]CC3=CC=CC=C3C3=CC=CC(C(=O)[O-])=C3)=C21	REAL300018588704	0	49	0.0	-86.34	391.27	13.78	-72.56
COC1=CC=C(C)C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588705	0	50	0.0	-74.99	398.22	12.13	-62.86
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=NOC(C3CCC3)=C2)=C1	REAL300018588706	0	48	-1.0	-64.82	398.03	11.14	-53.68
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=NOC(C3CCC3)=C2)=C1	REAL300018588706	1	49	0.0	-67.59	398.96	12.46	-55.13
CC1(C2=CC(CNCC3=CC=CC=C3C3=CC=CC(C(=O)[O-])=C3)=NO2)CC1	REAL300018588707	0	48	-1.0	-54.98	400.54	11.05	-43.93
CC1(C2=CC(C[NH2+]CC3=CC=CC=C3C3=CC=CC(C(=O)[O-])=C3)=NO2)CC1	REAL300018588707	1	49	0.0	-78.41	401.53	12.37	-66.04
CCC1=CC=CC=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588708	0	49	0.0	-73.47	387.66	13.50	-59.97
CC1=CC(F)=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588709	0	46	0.0	-62.61	381.98	12.93	-49.68
CC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C(C)=C1C	REAL300018588710	0	52	0.0	-71.80	404.00	13.95	-57.85
CC(C)(C)C1=CC=CC=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588711	0	55	0.0	-72.92	406.51	14.77	-58.15
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CN=C3CCCCCN23)=C1	REAL300018588712	0	53	0.0	-82.84	409.89	12.61	-70.23
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CON=C2C2CC2)=C1	REAL300018588713	0	46	0.0	-78.48	382.08	11.82	-66.66
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=CON=C2C2CC2)=C1	REAL300018588713	1	45	-1.0	-50.46	379.55	10.44	-40.02
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC(C3=CC=CC=C3)=NO2)=C1	REAL300018588714	0	49	0.0	-78.79	408.77	13.37	-65.42
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=CC(C3=CC=CC=C3)=NO2)=C1	REAL300018588714	1	48	-1.0	-67.78	407.84	12.04	-55.74
CCN1CCC2=CC(C[NH2+]CC3=CC=CC=C3C3=CC=CC(C(=O)[O-])=C3)=CC=C21	REAL300018588715	0	55	0.0	-74.85	433.28	12.84	-62.01
CC1(C)CC2(CO1)CCC([NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1)CC2	REAL300018588716	0	60	0.0	-73.35	441.89	12.53	-60.82
CSC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1Cl	REAL300018588717	0	47	0.0	-74.63	409.19	13.68	-60.95
CC1=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=CC=C1C1CC1	REAL300018588718	0	53	0.0	-72.81	421.01	14.84	-57.97
CCOC1=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=CC=N1	REAL300018588719	0	49	0.0	-81.94	402.91	9.86	-72.08
CC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1C1CC1	REAL300018588720	0	53	0.0	-72.46	420.32	14.84	-57.62
CC(C)CC1CCCC1[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588721	0	55	0.0	-66.17	409.80	13.98	-52.19
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CC(C3CCC3)C2)=C1	REAL300018588722	0	50	0.0	-66.60	388.21	13.11	-53.49
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CN=C(C3CCOCC3)O2)=C1	REAL300018588723	0	53	0.0	-78.97	426.09	8.67	-70.30
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=CN=C(C3CCOCC3)O2)=C1	REAL300018588723	1	52	-1.0	-60.09	425.16	7.34	-52.75
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=NOC(C3CC3)=C2)=C1	REAL300018588724	0	45	-1.0	-54.88	381.53	10.62	-44.26
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=NOC(C3CC3)=C2)=C1	REAL300018588724	1	46	0.0	-78.37	382.40	11.94	-66.43
CC1OC2=CC=C(C[NH2+]CC3=CC=CC=C3C3=CC=CC(C(=O)[O-])=C3)C=C2C1C	REAL300018588725	0	54	0.0	-75.50	427.38	13.32	-62.18
CC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1OC(F)F	REAL300018588726	0	50	0.0	-62.20	413.58	12.53	-49.67
CC(C)C1=CC=C(O)C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588727	0	53	0.0	-68.52	421.76	11.49	-57.03
CC1=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)NN=C1C(F)(F)F	REAL300018588728	0	46	0.0	-64.00	391.54	10.16	-53.84
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CCC3(CCC3)CC2)=C1	REAL300018588729	0	53	0.0	-65.63	396.70	13.24	-52.39
CC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1O	REAL300018588730	0	47	0.0	-73.69	385.07	10.12	-63.57
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=NC(C3CC3)=CS2)=C1	REAL300018588731	0	46	0.0	-68.67	389.46	11.42	-57.25
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=NC(C3CC3)=CS2)=C1	REAL300018588731	1	45	-1.0	-63.79	388.59	10.10	-53.69
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=CN(CC3CC3)N=N2)=C1	REAL300018588732	0	48	-1.0	-71.52	402.41	9.78	-61.74
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CN(CC3CC3)N=N2)=C1	REAL300018588732	1	49	0.0	-69.53	403.35	11.11	-58.42
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=C3CCOC3=C2)=C1	REAL300018588733	0	48	0.0	-57.63	389.99	12.04	-45.59
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=NC3=C(CCCC3)N2)=C1	REAL300018588734	0	50	0.0	-81.58	396.78	11.28	-70.30
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=NC3=C(CCCC3)N2)=C1	REAL300018588734	1	49	-1.0	-68.52	395.97	9.97	-58.55
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=C3COCCC3=C2)=C1	REAL300018588735	0	51	0.0	-75.85	407.60	12.30	-63.55
CC1=CC=CC(F)=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588736	0	46	0.0	-73.64	375.52	12.77	-60.87
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=CC=C2C2CCC2)=C1	REAL300018588737	0	53	0.0	-79.48	412.29	14.97	-64.51
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CN=CC(C3=CC=CN=C3)=C2)=C1	REAL300018588738	0	51	0.0	-81.96	418.26	12.06	-69.90
CSC1=CC=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588739	0	47	0.0	-77.15	394.18	13.23	-63.92
CC(C)(C)N1N=CC=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588740	0	52	0.0	-79.62	404.32	11.61	-68.01
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CCC3=CC(Cl)=CC=C3C2)=C1	REAL300018588741	0	50	0.0	-72.39	408.42	14.25	-58.14
CC1(C)C2CC([NH2+]CC3=CC=CC=C3C3=CC=CC(C(=O)[O-])=C3)CC21	REAL300018588742	0	50	0.0	-65.36	379.67	12.71	-52.65
CC(C)C1=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)N(C)N=C1	REAL300018588743	0	52	0.0	-78.19	416.31	11.72	-66.47
CCC([NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1)C(C)CC1=CC=CC=C1	REAL300018588744	0	58	0.0	-79.52	436.41	15.51	-64.01
CCN1C=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=N1	REAL300018588745	0	46	0.0	-60.98	378.26	10.79	-50.19
CCN1C=CC(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=N1	REAL300018588745	1	45	-1.0	-61.99	377.43	9.46	-52.53
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=C(CC3CC3)S2)=C1	REAL300018588746	0	50	0.0	-58.62	419.35	14.45	-44.17
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C[NH+](C)CCC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300018588749	0	58	1.0	-100.43	454.58	14.95	-85.48
CC1=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)OC2=CC=C(F)C=C12	REAL300018588750	0	49	0.0	-80.08	407.77	13.40	-66.68
CC(CC1=CC=C(Cl)C=C1F)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588751	0	49	0.0	-86.40	410.25	14.38	-72.02
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588752	0	53	0.0	-83.40	434.30	13.34	-70.06
CCCN1C=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=N1	REAL300018588753	0	49	0.0	-60.96	399.76	11.55	-49.41
CCCN1C=CC(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=N1	REAL300018588753	1	48	-1.0	-62.03	398.93	10.21	-51.82
CC(C)N1C=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=N1	REAL300018588754	0	49	0.0	-60.41	396.93	11.31	-49.10
CC(C)N1C=CC(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=N1	REAL300018588754	1	48	-1.0	-61.54	396.11	9.97	-51.57
CC(C)(C)C1=CN=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588755	0	54	0.0	-73.52	425.34	12.71	-60.81
CCC(CC)C(C)[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588756	0	51	0.0	-66.11	379.55	12.43	-53.68
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CN1C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=NC2=C1CCCC2	REAL300018588758	0	53	0.0	-82.76	416.76	12.89	-69.87
CN1C(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=NC2=C1CCCC2	REAL300018588758	1	52	-1.0	-70.64	415.98	11.59	-59.05
CN1C=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C(C(F)(F)F)=N1	REAL300018588759	0	46	0.0	-85.78	389.64	10.91	-74.87
CC1=CC=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=N1	REAL300018588760	0	45	0.0	-75.71	370.59	11.00	-64.71
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COC1=NC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=CC=C1C	REAL300018588762	0	49	0.0	-69.22	401.28	9.61	-59.61
COC1=NC(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=CC=C1C	REAL300018588762	1	48	-1.0	-55.16	400.40	8.27	-46.89
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=CC(C(F)F)=C2F)=C1	REAL300018588763	0	46	0.0	-68.82	389.73	13.09	-55.73
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=CC=CC(C(F)F)=C2F)=C1	REAL300018588763	1	45	-1.0	-55.42	391.52	11.81	-43.61
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=CC3=C2COCC3)=C1	REAL300018588764	0	51	0.0	-76.69	401.19	12.21	-64.48
CCOC1=CC=C(Cl)C=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588765	0	50	0.0	-78.26	419.58	13.30	-64.96
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC3=C(CCCC3)O2)=C1	REAL300018588766	0	50	0.0	-74.31	398.11	13.03	-61.28
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CCC(C)N1N=CC=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588767	0	52	0.0	-80.63	415.04	11.96	-68.67
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CN(C3CCCCC3)N=C2)=C1	REAL300018588768	0	56	0.0	-57.10	438.82	13.25	-43.85
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CC3CCCCC3C2)=C1	REAL300018588769	0	53	0.0	-66.12	397.75	13.39	-52.73
COC1=CC(C)=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=N1	REAL300018588770	0	49	0.0	-61.96	396.43	9.52	-52.44
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=NC3=CC=CC=C3S2)=C1	REAL300018588771	0	45	0.0	-77.76	385.48	11.67	-66.09
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=NC3=CC=CC=C3S2)=C1	REAL300018588771	1	44	-1.0	-57.29	382.83	10.28	-47.01
COC1=CC=CC(C2CC([NH2+]CC3=CC=CC=C3C3=CC=CC(C(=O)[O-])=C3)C2)=C1	REAL300018588772	0	54	0.0	-71.30	427.12	13.28	-58.02
CC1=NOC(C2CC([NH2+]CC3=CC=CC=C3C3=CC=CC(C(=O)[O-])=C3)C2)=N1	REAL300018588773	0	48	0.0	-73.08	391.34	9.61	-63.47
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CC(C3CCOCC3)C2)=C1	REAL300018588774	0	54	0.0	-69.92	415.07	11.94	-57.98
CCCN1C=NC=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588775	0	49	0.0	-80.01	392.85	13.09	-66.92
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC=CC2=CC=C3OCOC3=C2)=C1	REAL300018588776	0	50	0.0	-79.14	410.92	12.16	-66.98
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=C(CC3CCC3)C=C2)=C1	REAL300018588777	0	56	0.0	-57.41	445.14	15.74	-41.67
COC1=CC=C(CC(C)[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C(C)=C1	REAL300018588778	0	56	0.0	-83.92	432.98	13.58	-70.34
CCC1=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=NN1CC	REAL300018588779	0	52	0.0	-79.94	412.16	12.43	-67.51
CC1=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C(C(F)(F)F)=CO1	REAL300018588780	0	46	0.0	-64.26	393.49	11.98	-52.28
CC(F)(F)C1=CC=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588781	0	49	0.0	-81.82	407.16	13.74	-68.08
CN1C=C(C2=NNC=C2C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=N1	REAL300018588782	0	50	0.0	-70.62	413.96	10.14	-60.48
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CC3CCCCCC3C2)=C1	REAL300018588783	0	56	0.0	-65.87	408.72	13.85	-52.02
CC1CCC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)CC2=CC=CC=C21	REAL300018588784	0	56	0.0	-66.43	421.71	14.65	-51.78
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=C(C3=CSC=C3)C=C2)=C1	REAL300018588785	0	50	0.0	-75.07	419.50	14.62	-60.45
C=CCC1=CC=CC=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588786	0	50	0.0	-75.29	401.35	14.08	-61.21
COCC1=CC=CC=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588787	0	50	0.0	-81.90	399.30	12.35	-69.55
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=C3CCOCC3=C2)=C1	REAL300018588788	0	51	0.0	-75.20	407.60	12.30	-62.90
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC(C3=CC=NC=C3)=NN2)=C1	REAL300018588789	0	49	0.0	-83.20	408.44	10.38	-72.82
COC1=CC=C(F)C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1OC	REAL300018588790	0	51	0.0	-68.44	417.17	11.62	-56.82
COC1=CC=C(F)C(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1OC	REAL300018588790	1	50	-1.0	-59.64	417.33	10.15	-49.49
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC=CC2=CC=NC=C2)=C1	REAL300018588791	0	46	0.0	-75.57	379.77	11.76	-63.81
CCN1C=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C(C2CC2)=N1	REAL300018588792	0	53	0.0	-57.39	430.18	13.05	-44.34
CCC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)N=C1	REAL300018588793	0	48	0.0	-66.60	391.88	11.81	-54.79
CC(C)(C)C1=NOC=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588794	0	51	0.0	-74.54	397.70	12.02	-62.52
CC(C)(C)C1=NOC=C1CNCC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588794	1	50	-1.0	-57.03	401.13	10.60	-46.43
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC3=CN=CC=C3C=C2)=C1	REAL300018588795	0	48	0.0	-80.04	394.88	12.69	-67.35
CC1=CC2=CC=CC(C[NH2+]CC3=CC=CC=C3C3=CC=CC(C(=O)[O-])=C3)=C2O1	REAL300018588796	0	49	0.0	-73.48	403.72	13.37	-60.11
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CON=C2C2CCC2)=C1	REAL300018588797	0	49	0.0	-82.00	397.38	12.25	-69.75
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=CON=C2C2CCC2)=C1	REAL300018588797	1	48	-1.0	-54.87	395.85	10.91	-43.96
CC(C)OC1=CC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1F	REAL300018588798	0	53	0.0	-75.31	430.09	13.17	-62.14
CC1=NN(C2CCCC2)C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018588799	0	56	0.0	-81.83	442.19	13.29	-68.54
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=NN2CC(F)F)=C1	REAL300018588800	0	46	0.0	-72.19	382.66	11.08	-61.11
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC3=C[NH+]=CC=C3N2)=C1	REAL300018588801	0	47	1.0	-103.35	383.86	10.87	-92.48
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=NN(C3CCC3)C=C2)=C1	REAL300018588802	0	50	0.0	-60.67	402.37	11.88	-48.79
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=NN(C3CCC3)C=C2)=C1	REAL300018588802	1	49	-1.0	-59.59	399.49	10.52	-49.07
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=NN(CC(F)F)C=C2)=C1	REAL300018588803	0	46	0.0	-75.17	391.34	11.08	-64.09
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=NN(CC(F)F)C=C2)=C1	REAL300018588803	1	45	-1.0	-61.33	390.28	9.75	-51.58
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=NN(C3CC3(F)F)C=C2)=C1	REAL300018588804	0	47	0.0	-84.01	399.74	11.66	-72.35
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=NN(C3CC3(F)F)C=C2)=C1	REAL300018588804	1	46	-1.0	-65.27	398.94	10.32	-54.95
CC1=CN(C)C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=N1	REAL300018588805	0	46	0.0	-81.86	375.74	11.18	-70.68
CC1=CN(C)C(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=N1	REAL300018588805	1	45	-1.0	-68.44	374.86	9.88	-58.56
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]C2CC3CCCC(C3)C2)=C1	REAL300018588806	0	53	0.0	-65.52	387.64	13.00	-52.52
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=NN(C3CCCC3)C=C2)=C1	REAL300018588807	0	53	0.0	-74.77	419.61	12.57	-62.20
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=NN(C3CCCC3)C=C2)=C1	REAL300018588807	1	52	-1.0	-59.09	417.06	11.19	-47.90
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=C3OC=CC3=C(F)C=C2)=C1	REAL300018588808	0	46	0.0	-78.66	387.82	12.60	-66.06
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=C3OC=CC3=CC(Cl)=C2)=C1	REAL300018588809	0	46	0.0	-72.27	397.98	13.04	-59.23
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC=CC2=CC=CC=C2)=C1	REAL300018588810	0	47	0.0	-72.34	385.02	13.52	-58.82
CN1N=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1C1=CC=CO1	REAL300018588811	0	50	0.0	-63.33	415.45	11.54	-51.79
CN1N=C(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C=C1C1=CC=CO1	REAL300018588811	1	49	-1.0	-60.56	414.58	10.21	-50.35
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=C(Cl)C=CC3=C2OCO3)=C1	REAL300018588812	0	46	0.0	-67.89	393.95	11.28	-56.61
O=C([O-])C1=CC=CC(C2=CC=CC=C2CNCC2=C(Cl)C=CC3=C2OCO3)=C1	REAL300018588812	1	45	-1.0	-58.92	392.71	9.95	-48.97
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=C(C3CCCCC3)C=C2)=C1	REAL300018588813	0	59	0.0	-72.40	455.82	16.02	-56.38
CC1=NN(C2CCC2)C=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588814	0	53	0.0	-78.99	421.53	12.58	-66.41
COC1=CC=CC=C1C=CC[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588815	0	51	0.0	-72.93	413.23	12.87	-60.06
O=C([O-])C1=CC=CC(C2=CC=CC=C2C[NH2+]CC2=CC=C(C3=CC=CC=N3)N=C2)=C1	REAL300018588816	0	51	0.0	-81.90	423.16	12.56	-69.34
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CC(C)(C)N1CCCC([NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C1	REAL300018588818	0	57	0.0	-66.53	417.57	10.71	-55.82
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CCCN1N=CC(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)=C1C	REAL300018588837	0	52	0.0	-70.09	416.68	12.09	-58.00
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CCCN1N=C(C)C=C1C[NH2+]CC1=CC=CC=C1C1=CC=CC(C(=O)[O-])=C1	REAL300018588840	0	52	0.0	-79.22	416.13	12.04	-67.18
CN1C=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)C(C2CCC2)=N1	REAL300018588841	0	53	0.0	-58.14	425.04	12.64	-45.50
CC(C)(C)C1=NC=C(C[NH2+]CC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)O1	REAL300018588842	0	51	0.0	-76.32	413.01	9.71	-66.61
CC(C)(C)C1=NC=C(CNCC2=CC=CC=C2C2=CC=CC(C(=O)[O-])=C2)O1	REAL300018588842	1	50	-1.0	-61.56	412.15	8.38	-53.18
CC(C)(CC[NH2+]C(C1=CC=CC(Cl)=C1)C1=CC=CC(C(F)(F)F)=C1)C(=O)[O-]	REAL300018588843	0	48	0.0	-66.85	401.86	12.72	-54.13
CC([NH2+]C(C1=CC=CC(Cl)=C1)C1=CC=CC(C(F)(F)F)=C1)C1CC1C(=O)[O-]	REAL300018588844	0	46	0.0	-63.72	391.61	12.86	-50.86
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O=C([O-])C1=CC=C(CNC(C2=CC=CC(Cl)=C2)C2=CC=CC=C2F)O1	REAL300018588854	0	39	-1.0	-48.12	357.04	10.62	-37.50
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CC(C)(CC[NH2+]C(C1=CC=CC(Cl)=C1)C1=CC=CC=C1F)C(=O)[O-]	REAL300018588856	0	45	0.0	-60.73	369.88	11.91	-48.82
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CC([NH2+]C(C1=CC=CC(Cl)=C1)C1=CC=CC=C1F)C1CC1C(=O)[O-]	REAL300018588867	0	43	0.0	-54.01	355.05	11.89	-42.12
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CC1CC([NH2+]C(C2=CC=CC(Cl)=C2)C2=CC=CC=C2F)CCC1C(=O)[O-]	REAL300018588869	0	49	0.0	-59.62	387.43	13.28	-46.34
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CC1=C(CNC(C2=CC=CC(Cl)=C2)C2=CC=CC=C2F)C=C(C(=O)[O-])O1	REAL300018588872	0	42	-1.0	-53.06	372.12	10.98	-42.08
CC1=C(C(=O)[O-])OC(CNC(C2=CC=CC(Cl)=C2)C2=CC=CC=C2F)=C1	REAL300018588873	0	42	-1.0	-48.86	375.01	11.22	-37.64
CC(CC(C)(C)CC(=O)[O-])[NH2+]C(C1=CC=CC(Cl)=C1)C1=CC=CC=C1F	REAL300018588874	0	51	0.0	-57.37	385.66	13.07	-44.30
CC1C(CC(=O)[O-])CCC1[NH2+]C(C1=CC=CC(Cl)=C1)C1=CC=CC=C1F	REAL300018588875	0	49	0.0	-64.23	388.57	12.94	-51.29
CC1(C(=O)[O-])CC([NH2+]C(C2=CC=CC(Cl)=C2)C2=CC=CC=C2F)C1	REAL300018588876	0	43	0.0	-57.17	361.59	11.82	-45.35
CN1C=C(CNC(C2=CC=CC(Cl)=C2)C2=CC=CC=C2F)C(C(=O)[O-])=N1	REAL300018588877	0	42	-1.0	-52.59	371.98	9.92	-42.67
CCC1=C(C(=O)[O-])C=C(CNC(C2=CC=CC(Cl)=C2)C2=CC=CC=C2F)O1	REAL300018588878	0	45	-1.0	-50.40	396.77	11.87	-38.53
CC(CCCC(C)(C)C(=O)[O-])[NH2+]C(C1=CC=CC(Cl)=C1)C1=CC=CC=C1F	REAL300018588879	0	54	0.0	-70.63	426.14	14.02	-56.61
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CC1=CC(C(=O)[O-])=NC=C1CNC(C1=CC=CC(Cl)=C1)C1=CC=CC=C1F	REAL300018588886	0	44	-1.0	-52.53	387.57	11.21	-41.32
CC1=CC(C(=O)[O-])=NC=C1C[NH2+]C(C1=CC=CC(Cl)=C1)C1=CC=CC=C1F	REAL300018588886	1	45	0.0	-79.29	385.35	11.93	-67.36
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COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C12	REAL300018588889	0	43	0.0	-87.45	350.59	10.31	-77.14
COC1=CC=C(C[NH2+]CC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)C2=CC=CC=C12	REAL300018588890	0	50	0.0	-68.57	406.75	12.82	-55.75
COC1=CC=C(C[NH2+]CC2=CC(C(=O)[O-])=C(C)O2)C2=CC=CC=C12	REAL300018588891	0	43	0.0	-75.07	351.64	9.28	-65.79
COC1=CC=C(CNCC2=CC(C(=O)[O-])=C(C)O2)C2=CC=CC=C12	REAL300018588891	1	42	-1.0	-52.22	350.35	7.88	-44.34
COC1=CC=C(C[NH2+]CC2=C(C(=O)[O-])OC=C2)C2=CC=CC=C12	REAL300018588892	0	40	0.0	-48.33	328.32	8.57	-39.76
COC1=CC=C(C[NH2+]C2CCN(CC(=O)[O-])CC2)C2=CC=CC=C12	REAL300018588893	0	48	0.0	-70.40	363.02	7.56	-62.84
COC1=CC=C(C[NH2+]CC2=CC(C(=O)[O-])=CO2)C2=CC=CC=C12	REAL300018588894	0	40	0.0	-75.64	333.66	8.55	-67.09
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COC1=CC=C(C[NH2+]C2CCC(C(=O)[O-])CC2)C2=CC=CC=C12	REAL300018588895	0	46	0.0	-71.78	349.77	9.69	-62.09
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COC1=CC=C(C[NH2+]CC2=CN(CC(=O)[O-])N=N2)C2=CC=CC=C12	REAL300018588896	1	42	0.0	-74.58	347.33	7.14	-67.44
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C2=CC=CC=C12	REAL300018588897	0	40	0.0	-76.63	333.40	8.80	-67.83
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COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C2=CC=CC=C12	REAL300018588898	0	40	0.0	-76.63	333.40	8.80	-67.83
COC1=CC=C(CNCC2=CC=C(C(=O)[O-])O2)C2=CC=CC=C12	REAL300018588898	1	39	-1.0	-51.99	330.48	7.43	-44.56
COC1=CC=C(C[NH2+]CCC(C)(C)C(=O)[O-])C2=CC=CC=C12	REAL300018588899	0	45	0.0	-67.63	345.54	9.08	-58.55
COC1=CC=C(C[NH2+]CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C2=CC=CC=C12	REAL300018588900	0	50	0.0	-89.44	410.53	12.15	-77.29
COC1=CC=C(C[NH2+]CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C2=CC=CC=C12	REAL300018588901	0	50	0.0	-89.44	410.53	12.15	-77.29
COC1=CC=C(C[NH2+]C2CCC(C(=O)[O-])CC2)C2=CC=CC=C12	REAL300018588902	0	46	0.0	-71.78	349.77	9.69	-62.09
COC1=CC=C(C[NH2+]CC2=CC=CC(C(=O)[O-])=C2)C2=CC=CC=C12	REAL300018588903	0	43	0.0	-78.10	350.60	10.30	-67.80
COC1=CC=C(C[NH2+]CC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])C2=CC=CC=C12	REAL300018588904	0	50	0.0	-59.65	405.38	11.54	-48.11
COC1=CC=C(C[NH2+]CC2=CC(C(=O)[O-])=NN2)C2=CC=CC=C12	REAL300018588905	0	40	0.0	-85.33	332.00	6.74	-78.59
COC1=CC=C(C[NH2+]CC2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C2=CC=CC=C12	REAL300018588906	0	53	0.0	-89.42	425.75	12.13	-77.29
COC1=CC=C(C[NH2+]C2CC[NH+](CCCC(=O)[O-])CC2)C2=CC=CC=C12	REAL300018588907	0	55	1.0	-123.04	407.83	11.07	-111.97
COC1=CC=C(C[NH2+]C2CCN(CCCC(=O)[O-])CC2)C2=CC=CC=C12	REAL300018588907	1	54	0.0	-73.91	405.84	8.87	-65.04
COC1=CC=C(C[NH2+]CC2=C(C)N(CCC(=O)[O-])N=C2C)C2=CC=CC=C12	REAL300018588908	0	52	0.0	-78.87	413.92	10.01	-68.86
COC1=CC=C(C[NH2+]CC2=CC=C(OCC(=O)[O-])C=C2)C2=CC=CC=C12	REAL300018588909	0	47	0.0	-85.33	381.65	10.58	-74.75
COC1=CC=C(C[NH2+]CC2=CC=C(OCC(=O)[O-])C=C2)C2=CC=CC=C12	REAL300018588910	0	47	0.0	-85.33	381.65	10.58	-74.75
COC1=CC=C(C[NH2+]CC2=CSC(C(=O)[O-])=C2)C2=CC=CC=C12	REAL300018588911	0	40	0.0	-76.52	341.13	9.36	-67.16
COC1=CC=C(C[NH2+]C2CCC(CC(=O)[O-])CC2)C2=CC=CC=C12	REAL300018588912	0	49	0.0	-68.38	355.93	10.36	-58.02
COC1=CC=C(C[NH2+]CC2=CC(C(=O)[O-])=NO2)C2=CC=CC=C12	REAL300018588913	0	39	0.0	-83.04	327.81	7.85	-75.19
COC1=CC=C(CNCC2=CC(C(=O)[O-])=NO2)C2=CC=CC=C12	REAL300018588913	1	38	-1.0	-53.13	326.52	6.44	-46.69
COC1=CC=C(C[NH2+]CC2=CC=CC(C(=O)[O-])=N2)C2=CC=CC=C12	REAL300018588914	0	42	0.0	-76.29	346.43	8.48	-67.81
COC1=CC=C(CNCC2=CC=CC(C(=O)[O-])=N2)C2=CC=CC=C12	REAL300018588914	1	41	-1.0	-56.54	343.50	7.10	-49.44
COC1=CC=C(C[NH2+]CC2=CC(C(=O)[O-])=NO2)C2=CC=CC=C12	REAL300018588915	0	39	0.0	-83.04	327.81	7.85	-75.19
COC1=CC=C(CNCC2=CC(C(=O)[O-])=NO2)C2=CC=CC=C12	REAL300018588915	1	38	-1.0	-53.13	326.52	6.44	-46.69
COC1=CC=C(C[NH2+]CC2=CC=C(OC(C)C(=O)[O-])C=C2)C2=CC=CC=C12	REAL300018588916	0	50	0.0	-86.08	399.53	11.18	-74.90
COC1=CC=C(C[NH2+]CC2=C3C=C(C(=O)[O-])OC3=C(OC)C=C2)C2=CC=CC=C12	REAL300018588917	0	50	0.0	-83.82	409.17	10.30	-73.52
COC1=CC=C(C[NH2+]C2CCC(C(=O)[O-])C(C)C2)C2=CC=CC=C12	REAL300018588918	0	49	0.0	-73.28	359.31	9.91	-63.37
COC1=CC=C(C[NH2+]CC2=CC=C(C=CC(=O)[O-])O2)C2=CC=CC=C12	REAL300018588919	0	44	0.0	-87.81	367.90	8.40	-79.41
COC1=CC=C(CNCC2=CC=C(C=CC(=O)[O-])O2)C2=CC=CC=C12	REAL300018588919	1	43	-1.0	-55.94	364.97	7.03	-48.91
COC1=CC=C(C[NH2+]C2CCCC(C(F)(F)C(=O)[O-])C2)C2=CC=CC=C12	REAL300018588920	0	49	0.0	-68.64	376.53	10.40	-58.24
COC1=CC=C(C[NH2+]C2CCC(C(F)(F)C(=O)[O-])C2)C2=CC=CC=C12	REAL300018588921	0	46	0.0	-68.55	360.67	9.92	-58.63
COC1=CC=C(C[NH2+]CC2=C(C)OC(C(=O)[O-])=C2)C2=CC=CC=C12	REAL300018588922	0	43	0.0	-80.13	352.40	9.46	-70.67
COC1=CC=C(C[NH2+]CC2=CC(C)=C(C(=O)[O-])O2)C2=CC=CC=C12	REAL300018588923	0	43	0.0	-76.86	351.37	9.39	-67.47
COC1=CC=C(CNCC2=CC(C)=C(C(=O)[O-])O2)C2=CC=CC=C12	REAL300018588923	1	42	-1.0	-55.03	350.08	8.00	-47.03
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C(Cl)=C2)C2=CC=CC=C12	REAL300018588924	0	43	0.0	-86.83	363.11	10.69	-76.14
COC1=CC=C(C[NH2+]C(C)CC(C)(C)CC(=O)[O-])C2=CC=CC=C12	REAL300018588925	0	51	0.0	-62.49	368.48	10.46	-52.03
COC1=CC=C(C[NH2+]C2CCC(CC(=O)[O-])C2C)C2=CC=CC=C12	REAL300018588926	0	49	0.0	-71.67	366.24	10.20	-61.47
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)C2=CC=CC=C12	REAL300018588927	0	46	0.0	-79.77	379.02	11.37	-68.40
COC1=CC=C(C[NH2+]CC2=CN(C)N=C2C(=O)[O-])C2=CC=CC=C12	REAL300018588928	0	43	0.0	-57.36	350.54	8.14	-49.22
CCC1=C(C(=O)[O-])C=C(C[NH2+]CC2=CC=C(OC)C3=CC=CC=C23)O1	REAL300018588929	0	46	0.0	-75.56	373.13	10.06	-65.50
CCC1=C(C(=O)[O-])C=C(CNCC2=CC=C(OC)C3=CC=CC=C23)O1	REAL300018588929	1	45	-1.0	-52.82	371.84	8.66	-44.16
COC1=CC=C(C[NH2+]C2CCCC(CCCC(=O)[O-])C2)C2=CC=CC=C12	REAL300018588930	0	55	0.0	-76.44	410.71	11.85	-64.59
COC1=CC=C(C[NH2+]C(C)CCCC(C)(C)C(=O)[O-])C2=CC=CC=C12	REAL300018588931	0	54	0.0	-76.05	403.08	11.26	-64.79
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=N2)C2=CC=CC=C12	REAL300018588932	0	42	0.0	-77.72	345.73	8.47	-69.25
COC1=CC=C(CNCC2=CC=C(C(=O)[O-])C=N2)C2=CC=CC=C12	REAL300018588932	1	41	-1.0	-50.78	344.44	7.07	-43.71
COC1=CC=C(C[NH2+]C2CC(C(=O)[O-])(C3=CC=CC=C3)C2)C2=CC=CC=C12	REAL300018588933	0	50	0.0	-54.38	394.36	11.92	-42.46
COC1=CC=C(C[NH2+]CC2=CC(C(=O)[O-])=NN2C)C2=CC=CC=C12	REAL300018588934	0	43	0.0	-89.47	352.45	7.96	-81.51
COC1=CC=C(C[NH2+]CC2=CC=C(CCC(=O)[O-])O2)C2=CC=CC=C12	REAL300018588935	0	46	0.0	-76.59	375.39	10.19	-66.40
COC1=CC=C(CNCC2=CC=C(CCC(=O)[O-])O2)C2=CC=CC=C12	REAL300018588935	1	45	-1.0	-49.18	374.10	8.78	-40.40
COC1=CC=C(C[NH2+]CC2=CC=C(F)C(C(=O)[O-])=C2)C2=CC=CC=C12	REAL300018588936	0	43	0.0	-84.91	355.14	10.33	-74.58
COC1=CC=C(C[NH2+]C2CC(CCC(=O)[O-])C2)C2=CC=CC=C12	REAL300018588937	0	46	0.0	-70.73	360.41	10.13	-60.60
COC1=CC=C(C[NH2+]CC2=CC3=C(S2)SC(C(=O)[O-])=C3)C2=CC=CC=C12	REAL300018588938	0	43	0.0	-88.15	378.83	10.99	-77.16
COC1=CC=C(C[NH2+]CC2=CN3N=CC(C(=O)[O-])=C3N=C2)C2=CC=CC=C12	REAL300018588939	0	45	0.0	-106.96	373.39	9.25	-97.71
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])N=C2)C2=CC=CC=C12	REAL300018588940	0	42	0.0	-90.30	346.30	8.51	-81.79
COC1=CC=C(C[NH2+]CC2=CC(Cl)=CC=C2OC(C)C(=O)[O-])C2=CC=CC=C12	REAL300018588941	0	50	0.0	-55.16	414.71	11.71	-43.45
COC1=CC=C(C[NH2+]CC2=C(F)C=C(C(=O)[O-])C=C2F)C2=CC=CC=C12	REAL300018588942	0	43	0.0	-69.83	361.16	10.35	-59.48
COC1=CC=C(CNCC2=C(F)C=C(C(=O)[O-])C=C2F)C2=CC=CC=C12	REAL300018588942	1	42	-1.0	-44.58	358.23	8.98	-35.60
COC1=CC=C(C[NH2+]CC2=CN=C3C=CC(C(=O)[O-])=CN23)C2=CC=CC=C12	REAL300018588943	0	46	0.0	-69.69	377.44	10.72	-58.97
COC1=CC=C(C[NH2+]CC2=CN=C(C(=O)[O-])C=C2C)C2=CC=CC=C12	REAL300018588944	0	45	0.0	-90.48	361.52	9.13	-81.35
COC1=CC=C(C[NH2+]C[C@H]2CC[C@@H](C(=O)[O-])C2)C2=CC=CC=C12	REAL300018588945	0	46	0.0	-73.50	353.61	9.99	-63.51
COC1=CC=C(C[NH2+]CC2=CC=CN3C(C(=O)[O-])=CN=C23)C2=CC=CC=C12	REAL300018588946	0	46	0.0	-86.89	376.27	10.01	-76.88
COC1=CC=C(C[NH2+]CC2=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C2)C2=CC=CC=C12	REAL300018588947	0	50	0.0	-75.46	397.46	9.89	-65.57
COC1=CC=C(CNCC2=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C2)C2=CC=CC=C12	REAL300018588947	1	49	-1.0	-48.39	396.28	8.49	-39.90
COC1=CC=C(C[NH2+]CC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)C2=CC=CC=C12	REAL300018588948	0	50	0.0	-87.89	398.45	10.20	-77.69
COC1=CC=C(C[NH2+]CC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)C2=CC=CC=C12	REAL300018588949	0	46	0.0	-77.35	389.64	11.31	-66.04
COC1=CC=C(C[NH2+]CC2=CC(C(=O)[O-])=CC=C2O)C2=CC=CC=C12	REAL300018588950	0	44	0.0	-73.75	358.18	7.70	-66.05
COC1=CC=C(C([NH2+]CC2=CC=C(C(=O)[O-])C=C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588951	0	47	0.0	-84.55	397.64	12.25	-72.30
COC1=CC=C(C(NCC2=CC=C(C(=O)[O-])C=C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588951	1	46	-1.0	-52.05	400.20	11.39	-40.66
COC1=CC=C(C(NCC2=CC(C(=O)[O-])=C(C)O2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588952	0	46	-1.0	-51.98	401.27	10.36	-41.62
COC1=CC=C(C([NH2+]CC2=CC(C(=O)[O-])=C(C)O2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588952	1	47	0.0	-73.31	398.69	11.23	-62.08
COC1=CC=C(C(NCC2=C(C(=O)[O-])OC=C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588953	0	43	-1.0	-49.41	372.58	9.35	-40.06
COC1=CC=C(C([NH2+]CC2=C(C(=O)[O-])OC=C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588953	1	44	0.0	-50.74	368.03	10.28	-40.46
COC1=CC=C(C([NH2+]C2CCN(CC(=O)[O-])CC2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588954	0	52	0.0	-69.99	409.91	9.46	-60.53
COC1=CC=C(C(NCC2=CC(C(=O)[O-])=CO2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588955	0	43	-1.0	-51.46	380.37	9.42	-42.04
COC1=CC=C(C([NH2+]CC2=CC(C(=O)[O-])=CO2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588955	1	44	0.0	-72.87	380.71	10.50	-62.37
COC1=CC=C(C([NH2+]C2CCC(C(=O)[O-])CC2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588956	0	50	0.0	-61.32	388.54	11.74	-49.58
COC1=CC=C(C(NCC2=CN(CC(=O)[O-])N=N2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588957	0	45	-1.0	-51.58	396.90	8.20	-43.38
COC1=CC=C(C(NCC2=CC=C(C(=O)[O-])O2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588958	0	43	-1.0	-51.97	380.11	9.67	-42.30
COC1=CC=C(C([NH2+]CC2=CC=C(C(=O)[O-])O2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588958	1	44	0.0	-71.97	380.45	10.74	-61.23
COC1=CC=C(C(NCC2=CC=C(C(=O)[O-])O2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588959	0	43	-1.0	-51.97	380.11	9.67	-42.30
COC1=CC=C(C([NH2+]CC2=CC=C(C(=O)[O-])O2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588959	1	44	0.0	-71.97	380.45	10.74	-61.23
COC1=CC=C(C([NH2+]CCC(C)(C)C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018588960	0	49	0.0	-66.10	393.17	11.05	-55.05
COC1=CC=C(C([NH2+]C2CCC(C(=O)[O-])CC2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588961	0	50	0.0	-61.32	388.54	11.74	-49.58
COC1=CC=C(C([NH2+]CC2=CC=CC(C(=O)[O-])=C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588962	0	47	0.0	-78.91	397.64	12.24	-66.67
COC1=CC=C(C(NCC2=CC=CC(C(=O)[O-])=C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588962	1	46	-1.0	-50.78	400.21	11.38	-39.40
COC1=CC=C(C(NCC2=CC(C(=O)[O-])=NN2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588963	0	43	-1.0	-55.60	378.76	7.62	-47.98
COC1=CC=C(C([NH2+]CC2=CC(C(=O)[O-])=NN2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588963	1	44	0.0	-83.46	379.04	8.67	-74.79
COC1=CC=C(C([NH2+]CC2=CSC(C(=O)[O-])=C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588964	0	44	0.0	-76.42	388.22	11.31	-65.11
COC1=CC=C(C(NCC2=CSC(C(=O)[O-])=C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588964	1	43	-1.0	-51.14	387.89	10.23	-40.91
COC1=CC=C(C([NH2+]C2CCC(CC(=O)[O-])CC2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588965	0	53	0.0	-66.72	406.93	12.38	-54.34
COC1=CC=C(C(NCC2=CC(C(=O)[O-])=NO2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588966	0	42	-1.0	-51.79	377.42	8.93	-42.86
COC1=CC=C(C(NCC2=CC=CC(C(=O)[O-])=N2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588967	0	45	-1.0	-52.84	396.10	9.55	-43.29
COC1=CC=C(C([NH2+]CC2=CC=CC(C(=O)[O-])=N2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588967	1	46	0.0	-77.33	393.48	10.42	-66.91
COC1=CC=C(C(NCC2=CC(C(=O)[O-])=NO2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588968	0	42	-1.0	-51.79	377.42	8.93	-42.86
COC1=CC=C(C([NH2+]C(C)C2CC2C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018588969	0	47	0.0	-55.38	377.03	11.02	-44.36
COC1=CC=C(C([NH2+]C2CC(CC(=O)[O-])C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588970	0	47	0.0	-66.33	384.85	11.20	-55.13
COC1=CC=C(C([NH2+]C2CCC(C(=O)[O-])C(C)C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588971	0	53	0.0	-75.40	406.87	11.85	-63.55
COC1=CC=C(C(NCC2=CC=C(C=CC(=O)[O-])O2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588972	0	47	-1.0	-56.46	414.61	9.26	-47.20
COC1=CC=C(C([NH2+]CC2=CC=C(C=CC(=O)[O-])O2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588972	1	48	0.0	-84.27	414.94	10.34	-73.93
COC1=CC=C(C(NCC2=C(C)OC(C(=O)[O-])=C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588973	0	46	-1.0	-53.76	402.20	10.52	-43.24
COC1=CC=C(C([NH2+]CC2=C(C)OC(C(=O)[O-])=C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588973	1	47	0.0	-74.99	396.25	11.28	-63.71
COC1=CC=C(C(NCC2=CC(C)=C(C(=O)[O-])O2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588974	0	46	-1.0	-50.25	400.99	10.48	-39.77
COC1=CC=C(C([NH2+]CC2=CC(C)=C(C(=O)[O-])O2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588974	1	47	0.0	-76.26	398.42	11.34	-64.92
COC1=CC=C(C([NH2+]C(C)CC(C)(C)CC(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018588975	0	55	0.0	-66.71	413.63	11.98	-54.73
COC1=CC=C(C([NH2+]C2CCC(CC(=O)[O-])C2C)C2=CC=C(Cl)C=C2)C=C1	REAL300018588976	0	53	0.0	-70.16	414.20	12.23	-57.93
COC1=CC=C(C([NH2+]C2CC(C)(C(=O)[O-])C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588977	0	47	0.0	-59.66	384.81	10.97	-48.69
COC1=CC=C(C(NCC2=CN(C)N=C2C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018588978	0	46	-1.0	-56.84	395.30	8.91	-47.93
COC1=CC=C(C([NH2+]CC2=CN(C)N=C2C(=O)[O-])C2=CC=C(Cl)C=C2)C=C1	REAL300018588978	1	47	0.0	-52.83	397.64	10.08	-42.75
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CCC1=C(C(=O)[O-])C=C(C[NH2+]C(C2=CC=C(Cl)C=C2)C2=CC=C(OC)C=C2)O1	REAL300018588979	1	50	0.0	-72.58	420.18	12.01	-60.57
COC1=CC=C(C(NCC2=CC=C(C(=O)[O-])C=N2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588980	0	45	-1.0	-49.17	392.44	9.34	-39.83
COC1=CC=C(C([NH2+]CC2=CC=C(C(=O)[O-])C=N2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588980	1	46	0.0	-76.46	392.78	10.41	-66.05
COC1=CC=C(C(NCC2=CC(C(=O)[O-])=NN2C)C2=CC=C(Cl)C=C2)C=C1	REAL300018588981	0	46	-1.0	-60.08	402.08	9.06	-51.02
COC1=CC=C(C([NH2+]CC2=CC(C(=O)[O-])=NN2C)C2=CC=C(Cl)C=C2)C=C1	REAL300018588981	1	47	0.0	-87.69	399.55	9.92	-77.77
COC1=CC=C(C(NCC2=CC=C(CCC(=O)[O-])O2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588982	0	49	-1.0	-46.09	425.02	11.25	-34.84
COC1=CC=C(C([NH2+]CC2=CC=C(CCC(=O)[O-])O2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588982	1	50	0.0	-74.08	422.45	12.13	-61.95
COC1=CC=C(C([NH2+]CC2=CC=C(F)C(C(=O)[O-])=C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588983	0	47	0.0	-85.06	402.19	12.27	-72.79
COC1=CC=C(C(NCC2=CC=C(F)C(C(=O)[O-])=C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588983	1	46	-1.0	-57.91	404.76	11.42	-46.49
COC1=CC=C(C([NH2+]C2CC(CCC(=O)[O-])C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588984	0	50	0.0	-71.67	406.73	12.00	-59.67
COC1=CC=C(C(NCC2=CC=C(C(=O)[O-])N=C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588985	0	45	-1.0	-54.12	395.97	9.60	-44.52
COC1=CC=C(C([NH2+]CC2=CC=C(C(=O)[O-])N=C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588985	1	46	0.0	-87.59	393.39	10.46	-77.13
COC1=CC=C(C([NH2+]CC2=CN=C(C(=O)[O-])C=C2C)C2=CC=C(Cl)C=C2)C=C1	REAL300018588986	0	49	0.0	-84.58	403.43	10.86	-73.72
COC1=CC=C(C(NCC2=CN=C(C(=O)[O-])C=C2C)C2=CC=C(Cl)C=C2)C=C1	REAL300018588986	1	48	-1.0	-55.88	411.26	10.20	-45.68
COC1=CC=C(C([NH2+]C[C@H]2CC[C@@H](C(=O)[O-])C2)C2=CC=C(Cl)C=C2)C=C1	REAL300018588987	0	50	0.0	-76.82	402.28	11.92	-64.90
COC1=CC=C(C([NH2+]CC2=CC(C(=O)[O-])=CC=C2O)C2=CC=C(Cl)C=C2)C=C1	REAL300018588988	0	48	0.0	-72.98	404.60	9.67	-63.31
O=C([O-])CC1(C[NH2+]CC2=CN(C3=CC=C(F)C(Cl)=C3)N=N2)CC1	REAL300018588989	0	39	0.0	-52.76	345.75	8.33	-44.43
O=C([O-])CC1(C[NH2+]CC2=NC=C(Br)C=C2Br)CC1	REAL300018588990	0	32	0.0	-46.30	304.71	7.20	-39.10
O=C([O-])CC1(CNCC2=NC=C(Br)C=C2Br)CC1	REAL300018588990	1	31	-1.0	-44.43	301.45	5.85	-38.58
COC1=CC=C(OC2=CC=C(C[NH2+]CC3(CC(=O)[O-])CC3)C=C2)C=C1	REAL300018588991	0	48	0.0	-54.33	389.13	10.11	-44.22
CN1C=C(C[NH2+]CC2(CC(=O)[O-])CC2)C(C2CCCCC2)=N1	REAL300018588992	0	49	0.0	-53.63	376.92	9.49	-44.14
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NC1=C(Br)C=C(Br)C=C1C[NH2+]CC1(CC(=O)[O-])CC1	REAL300018588996	0	35	0.0	-51.95	320.39	7.29	-44.66
CC1=NNC(C)=C1S(=O)(=O)N1CCC([NH2+]CC2(CC(=O)[O-])CC2)CC1	REAL300018588997	0	51	0.0	-58.88	395.42	4.70	-54.18
O=C([O-])CC1(C[NH2+]C(CCC2=CC=CC=C2)CC2=CC=CC=C2)CC1	REAL300018588998	0	52	0.0	-51.84	404.72	13.62	-38.22
O=C([O-])CC1(C[NH2+]CC2=C(Br)C=CS2)CC1	REAL300018588999	0	30	0.0	-48.84	279.74	7.59	-41.25
O=C([O-])CC1(C[NH2+]CC2=CC(Br)=CC3=C2OCC3)CC1	REAL300018589000	0	38	0.0	-49.92	327.33	8.37	-41.55
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC(Cl)=CC=C3[N+](=O)[O-])CC2=C1	REAL300018590360	0	39	0.0	-87.30	339.61	10.98	-76.32
CC1(C)CC([NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)CC(C)(C)C1	REAL300018590361	0	52	0.0	-83.41	372.68	11.18	-72.23
O=C([O-])C1=CC=C2CC([NH2+]C3CCC4=CC(Br)=CC=C4C3)CC2=C1	REAL300018590362	0	44	0.0	-92.62	361.27	12.00	-80.62
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590363	0	50	0.0	-87.33	391.73	12.07	-75.26
COC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C(Cl)=C1OC	REAL300018590364	0	45	0.0	-88.41	377.42	9.65	-78.76
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(C4=CC=CS4)C=C3)CC2=C1	REAL300018590365	0	44	0.0	-90.58	370.44	12.52	-78.06
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC4=CC=CC=C4S3)CC2=C1	REAL300018590366	0	40	0.0	-88.18	340.46	11.44	-76.74
CC(C)OC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018590367	0	47	0.0	-89.21	372.36	10.74	-78.47
CCCCCCCOC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018590368	0	59	0.0	-89.18	461.92	14.04	-75.14
CC(C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018590369	0	58	0.0	-86.92	436.05	14.26	-72.66
O=C([O-])C1=CC=C2CC([NH2+]CC3=C4NC=CC4=CC=C3)CC2=C1	REAL300018590370	0	41	0.0	-89.19	334.44	9.90	-79.29
O=C([O-])C1=CC=C2CC([NH2+]CC3=CSC([N+](=O)[O-])=C3)CC2=C1	REAL300018590371	0	36	0.0	-103.92	323.13	9.70	-94.22
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC=C3N3CCOCC3)CC2=C1	REAL300018590372	0	50	0.0	-84.74	387.39	9.42	-75.32
CC(C)CC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018590373	0	49	0.0	-86.00	384.22	12.58	-73.42
CC1=CC=C(C2=CC=CC(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)=C2)C=C1	REAL300018590374	0	50	0.0	-90.20	398.69	13.97	-76.23
COC1=CC=C(Br)C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590375	0	41	0.0	-81.35	347.73	9.73	-71.62
COC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1[N+](=O)[O-]	REAL300018590376	0	43	0.0	-106.13	358.60	10.64	-95.49
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC(Cl)=CC(Cl)=C3)CC2=C1	REAL300018590377	0	37	0.0	-93.13	336.54	10.91	-82.22
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590378	0	50	0.0	-89.31	399.15	13.97	-75.34
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC(OC(F)F)=C3)CC2=C1	REAL300018590379	0	41	0.0	-92.28	342.33	9.48	-82.80
CCOC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1OCC	REAL300018590380	0	51	0.0	-93.58	405.53	10.93	-82.65
CC(C)C1CCC([NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)CC1	REAL300018590381	0	49	0.0	-82.75	357.66	11.01	-71.74
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(Cl)C(C(F)(F)F)=C3)CC2=C1	REAL300018590382	0	40	0.0	-98.69	354.97	11.31	-87.38
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(F)C=C3Br)CC2=C1	REAL300018590383	0	37	0.0	-86.98	325.76	10.51	-76.47
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C4OC(F)(F)OC4=C3)CC2=C1	REAL300018590384	0	40	0.0	-100.49	342.68	9.00	-91.49
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=NC4=CC=CC=C34)CC2=C1	REAL300018590385	0	42	0.0	-95.63	338.96	10.12	-85.51
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC(OC(F)(F)F)=C3)CC2=C1	REAL300018590386	0	41	0.0	-92.69	349.07	9.70	-82.99
CS(=O)(=O)C1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018590387	0	43	0.0	-100.07	363.77	7.41	-92.66
COC1=CC=CC=C1C1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018590388	0	51	0.0	-89.92	411.28	12.96	-76.96
CC(CCOCC1=CC=CC=C1)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590389	0	50	0.0	-85.70	388.82	11.11	-74.59
O=C([O-])C1=CC=C2CC([NH2+]C3CC(C4=CC=C(Cl)C=C4)C3)CC2=C1	REAL300018590390	0	44	0.0	-90.92	361.28	12.06	-78.86
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(C4=CC=C(Cl)C=C4)C=C3)CC2=C1	REAL300018590391	0	47	0.0	-91.10	394.01	13.84	-77.26
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC(C4=CC=C(Cl)C=C4)=C3)CC2=C1	REAL300018590392	0	47	0.0	-92.29	394.01	13.83	-78.46
COC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C2=CC=CC=C12	REAL300018590393	0	47	0.0	-91.33	372.41	11.38	-79.95
CCC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)S1	REAL300018590394	0	40	0.0	-84.45	336.67	10.59	-73.86
CN1C2=CC=CC=C2N=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590395	0	43	0.0	-92.62	350.09	10.24	-82.38
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C4OCCC4=C3)CC2=C1	REAL300018590396	0	42	0.0	-91.59	338.72	9.72	-81.87
O=C([O-])C1=CC=C2CC([NH2+]CC3=CSC(Br)=C3)CC2=C1	REAL300018590397	0	34	0.0	-90.54	314.73	9.57	-80.97
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC=C3OCC3=CC=NC=C3)CC2=C1	REAL300018590398	0	50	0.0	-84.98	407.80	11.47	-73.51
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC=C3OCC3=CC=CN=C3)CC2=C1	REAL300018590399	0	50	0.0	-83.60	407.57	11.44	-72.16
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(N4CCCC4)N=C3)CC2=C1	REAL300018590400	0	48	0.0	-91.70	376.76	9.79	-81.91
CS(=O)(=O)NC1=CC=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590401	0	45	0.0	-101.22	376.66	6.60	-94.62
O=C([O-])C1=CC=C2CC([NH2+]CC3=C4C=CNC4=CC=C3)CC2=C1	REAL300018590402	0	41	0.0	-85.20	334.26	9.92	-75.28
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C4C=CNC4=C3)CC2=C1	REAL300018590403	0	41	0.0	-89.93	334.20	9.89	-80.04
CC(CC1=CC=CS1)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590404	0	40	0.0	-80.79	328.28	10.32	-70.47
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC4=C3OC(F)(F)O4)CC2=C1	REAL300018590405	0	40	0.0	-91.21	342.65	8.98	-82.23
CC1(C)CCC2=CC(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)=CC=C2O1	REAL300018590406	0	51	0.0	-89.60	393.67	11.71	-77.89
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590407	0	52	0.0	-82.64	381.82	12.80	-69.84
CN(C)C1=CC=CC=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590408	0	45	0.0	-81.14	354.19	9.93	-71.21
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC(C4=CC=CN=C4)=C3)CC2=C1	REAL300018590409	0	46	0.0	-92.08	372.30	11.54	-80.54
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC(C4=CC=NC=C4)=C3)CC2=C1	REAL300018590410	0	46	0.0	-94.29	372.50	11.56	-82.73
C[NH+]1CCN(C2=CC=C(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)C=C2)CC1	REAL300018590411	0	55	1.0	-127.10	415.19	10.98	-116.12
CN1CCN(C2=CC=C(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)C=C2)CC1	REAL300018590411	1	54	0.0	-88.04	412.29	8.60	-79.44
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590412	0	53	0.0	-87.13	407.29	7.44	-79.69
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(OC4=CN=CC=N4)C=C3)CC2=C1	REAL300018590413	0	46	0.0	-94.96	384.40	8.39	-86.57
O=C([O-])C1=CC=C2CC([NH2+]C3CCN(C4=CN=CC=N4)CC3)CC2=C1	REAL300018590414	0	47	0.0	-90.58	362.62	7.69	-82.89
O=C([O-])C1=CC=C2CC([NH2+]C3CCN(CC4=CC=C(Cl)C=C4)CC3)CC2=C1	REAL300018590415	0	52	0.0	-85.88	411.63	10.96	-74.92
O=C([O-])C1=CC=C2CC([NH2+]C3CCN(CC4=CC=CC=C4Cl)CC3)CC2=C1	REAL300018590416	0	52	0.0	-84.10	410.34	10.91	-73.19
O=C([O-])C1=CC=C2CC([NH2+]C3CCN(CC4=CC=CC=N4)CC3)CC2=C1	REAL300018590417	0	51	0.0	-86.49	389.59	8.40	-78.09
O=C([O-])C1=CC=C2CC([NH2+]CC3=CN(C4=CC=C(F)C=C4)N=C3)CC2=C1	REAL300018590418	0	44	0.0	-95.86	368.32	11.18	-84.68
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CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590511	0	46	0.0	-93.10	381.28	10.85	-82.25
CC1=NN(C)C(OCC(F)(F)F)=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590512	0	47	0.0	-88.89	400.49	8.41	-80.48
CCCC(CC1=CC=CC=C1)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590513	0	49	0.0	-82.02	375.73	12.43	-69.59
O=C([O-])C1=CC=C2CC([NH2+]CC3=CN(C4=CC=CC=C4)N=N3)CC2=C1	REAL300018590514	0	43	0.0	-93.15	355.98	9.73	-83.42
O=C([O-])C1=CC=C2CC(NCC3=CN(C4=CC=CC=C4)N=N3)CC2=C1	REAL300018590514	1	42	-1.0	-57.80	353.65	8.51	-49.29
O=C([O-])C1=CC=C2CC([NH2+]CC3=NC(C4=CC=CC=C4)=CS3)CC2=C1	REAL300018590515	0	43	0.0	-88.01	366.23	10.67	-77.34
CCN1N=C(C)C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1C	REAL300018590516	0	46	0.0	-89.48	365.74	9.49	-79.99
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590517	0	49	0.0	-91.28	398.55	13.02	-78.26
C=CCOC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1Cl	REAL300018590518	0	45	0.0	-93.45	383.37	11.26	-82.19
O=C([O-])C1=CC=C2CC([NH2+]CC3=CN=C(C4=CC=CC=C4)S3)CC2=C1	REAL300018590519	0	43	0.0	-90.19	368.11	10.92	-79.27
COCCC(CC1=CC=CC(F)=C1)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590520	0	50	0.0	-88.47	393.56	10.77	-77.70
CC(C)CCC1CCCC1[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590521	0	52	0.0	-82.13	380.32	11.87	-70.26
CCCCC1CCCC1[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590522	0	49	0.0	-81.71	362.75	11.35	-70.36
COC1=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C2OC(C)CC2=C1	REAL300018590523	0	49	0.0	-84.62	389.29	9.76	-74.86
CN1N=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C2=CC=CC=C21	REAL300018590524	0	43	0.0	-88.62	352.78	9.80	-78.82
O=C([O-])C1=CC=C2CC([NH2+]CC3=C4C=CC=CC4=NN3)CC2=C1	REAL300018590525	0	40	0.0	-99.71	329.97	8.52	-91.19
O=C([O-])C1=CC=C2CC([NH2+]CC3=NNC4=CC=CC=C43)CC2=C1	REAL300018590525	1	40	0.0	-88.85	330.17	8.53	-80.32
CN(C)C1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1F	REAL300018590526	0	45	0.0	-93.68	364.15	9.44	-84.24
O=C([O-])C1=CC=C2CC([NH2+]CC3=NC=CN3CC(F)(F)F)CC2=C1	REAL300018590527	0	40	0.0	-90.84	340.58	9.37	-81.47
CC1CCCCC1[NH+]1CCC([NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)CC1	REAL300018590528	0	59	1.0	-151.38	407.27	12.61	-138.77
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590529	0	52	0.0	-84.10	410.89	13.62	-70.48
O=C([O-])C1=CC=C2CC([NH2+]CC3=CSC(C4=CC=C5OCOC5=C4)=N3)CC2=C1	REAL300018590530	0	46	0.0	-90.84	393.72	9.33	-81.51
CC1(C)CC2=CC(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)=CC=C2O1	REAL300018590531	0	48	0.0	-91.27	380.24	11.13	-80.14
O=C([O-])C1=CC=C2CC([NH2+]CC3=COC(C4=CC=CC=C4)=N3)CC2=C1	REAL300018590532	0	43	0.0	-88.59	359.74	8.33	-80.26
O=C([O-])C1=CC=C2CC([NH2+]CC3=CSC(C4=CC=CS4)=N3)CC2=C1	REAL300018590533	0	40	0.0	-86.09	359.55	9.72	-76.37
CC(CC1=CSC=C1)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590534	0	40	0.0	-81.12	327.87	10.15	-70.97
O=C([O-])C1=CC=C2CC([NH2+]CC3CCCCCCC3)CC2=C1	REAL300018590535	0	49	0.0	-86.13	345.51	11.07	-75.06
CC1=CC=CC(C2=NNC=C2C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590536	0	47	0.0	-89.03	380.81	10.40	-78.63
COC1=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=CC(C(F)(F)F)=C1	REAL300018590537	0	44	0.0	-93.66	371.40	10.18	-83.48
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(Br)C=C3Cl)CC2=C1	REAL300018590538	0	37	0.0	-86.97	337.08	10.95	-76.02
CC(CSC(C)(C)C)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590539	0	46	0.0	-78.13	359.14	10.66	-67.47
CN(C)C1=NC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)N1C	REAL300018590540	0	45	0.0	-92.22	361.47	8.94	-83.28
O=C([O-])C1=CC=C2CC([NH2+]CC3=NC(C4=CC=CC=C4)=CN3)CC2=C1	REAL300018590541	0	44	0.0	-92.36	361.75	10.18	-82.18
CC(C)COC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018590542	0	50	0.0	-89.08	396.03	11.61	-77.47
COCCOC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018590543	0	48	0.0	-91.51	388.06	9.39	-82.12
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590544	0	46	0.0	-84.28	382.96	12.54	-71.74
CC1(C)CCCC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C1	REAL300018590545	0	49	0.0	-86.16	358.06	11.11	-75.05
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(OC(F)F)C(Cl)=C3)CC2=C1	REAL300018590546	0	41	0.0	-94.67	358.36	10.02	-84.65
O=C([O-])C1=CC=C2CC([NH2+]CC3=CSC(C4=CC=CC([N+](=O)[O-])=C4)=N3)CC2=C1	REAL300018590547	0	45	0.0	-94.50	396.13	11.36	-83.14
CC1=CC(N(C)C)=CC=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590548	0	48	0.0	-84.85	369.39	10.90	-73.95
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C4CCCC4=C3)CC2=C1	REAL300018590549	0	44	0.0	-86.89	348.34	11.79	-75.10
CC1=CC=CC=C1CC(C)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590550	0	46	0.0	-81.12	353.66	11.62	-69.50
CC1=CC=CC(CC(C)[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590551	0	46	0.0	-80.87	359.06	11.89	-68.98
COC1=CC2=C(C=C1C[NH2+]C1CC3=CC=C(C(=O)[O-])C=C3C1)OCO2	REAL300018590552	0	44	0.0	-88.18	357.19	7.91	-80.27
COC1=CC(Cl)=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1OC	REAL300018590553	0	45	0.0	-87.41	373.40	9.54	-77.87
COC1=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)SC=C1	REAL300018590554	0	38	0.0	-79.20	323.20	8.30	-70.90
CC(C)COC1=CC=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590555	0	50	0.0	-87.30	396.04	11.61	-75.69
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(OCCN4CCOCC4)C=C3)CC2=C1	REAL300018590556	0	57	0.0	-91.04	443.10	8.77	-82.27
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(F)C4=CC=CC=C34)CC2=C1	REAL300018590557	0	43	0.0	-95.22	349.61	12.06	-83.16
C=CCOC1=C(Cl)C=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1OC	REAL300018590558	0	49	0.0	-97.43	416.30	11.23	-86.20
COC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1CN1C=CC=N1	REAL300018590559	0	51	0.0	-91.60	415.30	10.87	-80.73
CC(C)COC1=CC=CC=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590560	0	50	0.0	-80.75	394.39	11.66	-69.09
CC1(C)CC2=CC=CC(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)=C2O1	REAL300018590561	0	48	0.0	-81.47	380.29	11.12	-70.35
O=C([O-])C1=CC=C2CC([NH2+]CC3=C(Cl)C=NC=C3Cl)CC2=C1	REAL300018590562	0	36	0.0	-81.33	326.53	8.95	-72.38
O=C([O-])C1=CC=C2CC(NCC3=C(Cl)C=NC=C3Cl)CC2=C1	REAL300018590562	1	35	-1.0	-51.13	324.32	7.73	-43.40
O=C([O-])C1=CC=C2CC([NH2+]CC3=NC4=C(CCCC4)S3)CC2=C1	REAL300018590563	0	43	0.0	-84.55	351.59	9.65	-74.90
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=NC=C3Br)CC2=C1	REAL300018590564	0	36	0.0	-85.82	313.93	8.70	-77.12
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=NC=C3Cl)CC2=C1	REAL300018590565	0	36	0.0	-86.85	310.33	8.61	-78.24
CC(C)(C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1)N1CCOCC1	REAL300018590566	0	49	0.0	-84.27	356.05	6.85	-77.42
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC(F)=CC(Br)=C3)CC2=C1	REAL300018590567	0	37	0.0	-94.15	330.54	10.55	-83.60
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590568	0	43	0.0	-86.81	353.14	11.50	-75.31
CN1C=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C(C2=CC=CC=C2)=N1	REAL300018590569	0	47	0.0	-88.57	382.59	11.04	-77.53
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC(N4C=CC=N4)=C3)CC2=C1	REAL300018590570	0	44	0.0	-90.48	361.50	11.10	-79.38
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(C(F)(F)F)C=C3[N+](=O)[O-])CC2=C1	REAL300018590571	0	42	0.0	-95.28	361.90	11.49	-83.79
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC4=CC=NC=C4C=C3)CC2=C1	REAL300018590572	0	42	0.0	-95.61	344.08	10.38	-85.23
CC1=C(Br)SC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590573	0	37	0.0	-89.49	334.31	10.30	-79.19
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC4=NNC=C43)CC2=C1	REAL300018590574	0	40	0.0	-98.51	329.20	8.60	-89.91
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC4=CNN=C43)CC2=C1	REAL300018590575	0	40	0.0	-81.91	329.35	8.59	-73.32
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC4=CC(Br)=CC=C4O3)CC2=C1	REAL300018590576	0	40	0.0	-92.61	352.00	11.01	-81.60
CS(=O)(=O)N1CCC([NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)CC1	REAL300018590577	0	45	0.0	-99.10	356.59	5.73	-93.37
COC1=CC(F)=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590578	0	41	0.0	-92.02	338.75	9.24	-82.78
CC(C)(C)C1=NC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=N1	REAL300018590579	0	47	0.0	-94.46	374.70	9.85	-84.61
COC1=CC=CC=C1N1CCC([NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)CC1	REAL300018590580	0	53	0.0	-87.01	398.63	9.76	-77.25
CC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C(Cl)=C1	REAL300018590581	0	40	0.0	-82.13	337.19	11.00	-71.13
COC1=CC=C(OC(F)F)C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590582	0	45	0.0	-87.78	370.44	8.81	-78.97
O=C([O-])C1=CC=C2CC([NH2+]CC3=C(Cl)C=CC=C3OC(F)F)CC2=C1	REAL300018590583	0	41	0.0	-81.09	354.79	9.91	-71.18
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C([N+](=O)[O-])C(Cl)=C3)CC2=C1	REAL300018590584	0	39	0.0	-108.29	343.75	10.94	-97.35
O=C([O-])C1=CC=C2CC([NH2+]CCC3=CC=CC(Cl)=C3)CC2=C1	REAL300018590585	0	40	0.0	-91.42	341.32	11.17	-80.25
O=C([O-])C1=CC=C2CC([NH2+]C3CCCC3C3=CC=CC=C3)CC2=C1	REAL300018590586	0	47	0.0	-77.97	353.51	12.53	-65.44
CC1=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=CC=C1OC1=CC=CN=C1	REAL300018590587	0	50	0.0	-92.62	408.37	11.76	-80.86
CC(CC1=CC=C(F)C=C1Br)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590588	0	43	0.0	-86.64	356.63	11.58	-75.06
CC1=CC=C(C2=NC=C(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)S2)C=C1	REAL300018590589	0	46	0.0	-90.05	389.50	11.59	-78.46
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC(Cl)=CC4=CC=CN=C43)CC2=C1	REAL300018590590	0	42	0.0	-82.80	359.59	10.94	-71.86
O=C([O-])C1=CC=C2CC([NH2+]CC3=C(Cl)C=CC4=CC=CN=C43)CC2=C1	REAL300018590591	0	42	0.0	-75.57	356.83	10.82	-64.75
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(F)C4=CC=CN=C34)CC2=C1	REAL300018590592	0	42	0.0	-86.28	348.51	10.46	-75.82
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC(F)=CC4=CC=CN=C43)CC2=C1	REAL300018590593	0	42	0.0	-83.92	349.30	10.49	-73.43
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(Cl)C4=CC=CN=C34)CC2=C1	REAL300018590594	0	42	0.0	-85.46	357.36	10.84	-74.62
CS(=O)C1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018590595	0	42	0.0	-100.20	355.29	8.49	-91.71
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C([N+](=O)[O-])C=C3Cl)CC2=C1	REAL300018590596	0	39	0.0	-98.48	344.00	11.01	-87.47
CC(C)CCN1C=CC=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590597	0	50	0.0	-86.48	389.50	12.27	-74.21
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(C4=C(F)C=CC=C4F)O3)CC2=C1	REAL300018590598	0	44	0.0	-89.57	377.57	11.92	-77.65
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)O1	REAL300018590599	0	47	0.0	-90.83	389.97	12.51	-78.32
CCC1=CC=C(C2=CC=C(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)O2)C=C1	REAL300018590600	0	50	0.0	-88.50	405.96	13.21	-75.29
COC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C(OC(F)F)=C1	REAL300018590601	0	45	0.0	-90.82	370.44	8.83	-81.99
CC(C)C1CC([NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)CCO1	REAL300018590602	0	47	0.0	-84.47	344.43	9.24	-75.23
CCN1C=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C(C2=CC=CC=C2)=N1	REAL300018590603	0	50	0.0	-88.47	404.12	11.91	-76.56
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C4CCCCC4=C3)CC2=C1	REAL300018590604	0	47	0.0	-86.43	365.77	12.39	-74.04
O=C([O-])C1=CC=C2CC([NH2+]C3CCC(C4CCCCC4)CC3)CC2=C1	REAL300018590605	0	56	0.0	-81.92	392.68	13.06	-68.86
CC(C)CC(C)CC(C)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590606	0	51	0.0	-81.26	374.00	11.43	-69.83
CC1=CC=C(C(C)C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018590607	0	46	0.0	-87.29	360.26	11.85	-75.44
COC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1C(C)(C)C	REAL300018590608	0	53	0.0	-88.87	403.51	11.85	-77.02
COCC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)O1	REAL300018590609	0	41	0.0	-88.67	339.16	7.89	-80.78
CC(C)(C)OC1=CC=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590610	0	50	0.0	-86.98	383.48	11.03	-75.95
CC(C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1)C1CCCCC1	REAL300018590611	0	49	0.0	-85.00	358.69	11.31	-73.69
NS(=O)(=O)C1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018590612	0	42	0.0	-101.62	357.25	4.85	-96.77
O=C([O-])C1=CC=C2CC([NH2+]C3CCC4=CC=CC(Cl)=C4C3)CC2=C1	REAL300018590613	0	44	0.0	-87.26	354.10	11.83	-75.43
CCOC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C(C)=C1	REAL300018590614	0	47	0.0	-88.16	368.04	10.67	-77.49
COC1=CC(C)=CC=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590615	0	44	0.0	-81.08	352.39	9.90	-71.18
O=C([O-])C1=CC=C2CC([NH2+]CC3CCC4=CC=CC=C4C3)CC2=C1	REAL300018590616	0	47	0.0	-91.05	362.60	12.32	-78.73
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590617	0	39	0.0	-91.34	344.74	8.99	-82.35
O=C([O-])C1=CC=C2CC([NH2+]C3CCC(C4=CC=C(F)C=C4)C3)CC2=C1	REAL300018590618	0	47	0.0	-91.27	362.96	12.02	-79.25
COCC1=CSC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590619	0	41	0.0	-86.65	348.60	8.73	-77.92
CCCC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)S1	REAL300018590620	0	43	0.0	-84.41	358.17	11.36	-73.05
CC1=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=CC=C1[N+](=O)[O-]	REAL300018590621	0	42	0.0	-100.84	343.38	11.13	-89.71
CC1=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=CC=C1Br	REAL300018590622	0	40	0.0	-91.69	342.57	11.08	-80.61
COC1=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=CC=C1Cl	REAL300018590623	0	41	0.0	-95.08	348.61	9.74	-85.34
COC1=CC=CC(C)=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590624	0	44	0.0	-80.56	348.00	9.75	-70.81
O=C([O-])C1=CC=C2CC([NH2+]CC3=C4OC=CC4=CC=C3)CC2=C1	REAL300018590625	0	40	0.0	-85.35	330.41	10.22	-75.13
O=C([O-])C1=CC=C2CC([NH2+]CC3=NN(C4=CC=CC=C4)C=C3)CC2=C1	REAL300018590626	0	44	0.0	-87.34	361.97	11.03	-76.31
O=C([O-])C1=CC=C2CC([NH2+]CC3=CN=C(C(F)(F)F)S3)CC2=C1	REAL300018590627	0	36	0.0	-97.30	329.15	8.31	-88.99
O=C([O-])C1=CC=C2CC([NH2+]CC3=NN4CCCCC4=C3)CC2=C1	REAL300018590628	0	44	0.0	-83.99	347.43	9.19	-74.80
COC1=NC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)S1	REAL300018590629	0	37	0.0	-90.96	320.35	5.48	-85.48
O=C([O-])C1=CC=C2CC([NH2+]C3CC4=CC=C(Cl)C=C4C3)CC2=C1	REAL300018590630	0	41	0.0	-93.27	335.25	11.22	-82.05
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC4=C(C=N3)OCCO4)CC2=C1	REAL300018590631	0	42	0.0	-87.95	342.51	7.25	-80.70
O=C([O-])C1=CC=C2CC([NH2+]CC3=CN=C4C=CC(Cl)=CN34)CC2=C1	REAL300018590632	0	40	0.0	-93.71	346.64	10.84	-82.87
CC1=CC=CN2C(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)=CN=C12	REAL300018590633	0	43	0.0	-94.27	351.37	10.93	-83.34
CN1C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=CN=C1Cl	REAL300018590634	0	37	0.0	-95.91	319.17	8.73	-87.18
CN1C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=CN=C1Br	REAL300018590635	0	37	0.0	-95.70	323.46	8.76	-86.94
O=C([O-])C1=CC=C2CC([NH2+]CC3=CN(C4=CC=C(F)C=C4)N=N3)CC2=C1	REAL300018590636	0	43	0.0	-95.32	362.40	9.80	-85.52
O=C([O-])C1=CC=C2CC(NCC3=CN(C4=CC=C(F)C=C4)N=N3)CC2=C1	REAL300018590636	1	42	-1.0	-56.89	360.06	8.58	-48.31
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC(C(F)(F)F)=NN3)CC2=C1	REAL300018590637	0	37	0.0	-100.45	324.14	7.23	-93.22
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC4=C(F)C=CC=C4N3)CC2=C1	REAL300018590638	0	41	0.0	-95.11	341.47	9.92	-85.19
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC4=CC=C(F)C=C4N3)CC2=C1	REAL300018590639	0	41	0.0	-95.95	341.37	9.91	-86.04
CCOC1=CC=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=N1	REAL300018590640	0	43	0.0	-87.66	352.10	7.49	-80.17
CC1=C(Cl)C=CC=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590641	0	40	0.0	-89.48	332.29	10.87	-78.61
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC4=CC=NC=C4S3)CC2=C1	REAL300018590642	0	39	0.0	-93.68	335.20	9.65	-84.03
CC1=CC=CC2=NC=C(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)N21	REAL300018590643	0	43	0.0	-91.59	336.71	10.58	-81.01
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590644	0	49	0.0	-91.70	386.91	10.62	-81.08
C=CCCCCCC(C)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590645	0	49	0.0	-82.19	372.19	11.70	-70.49
CC1=CC(Cl)=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590646	0	40	0.0	-89.94	340.97	11.04	-78.90
COCC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018590647	0	44	0.0	-89.15	358.14	9.62	-79.53
COCC(CC(C)(C)C)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590648	0	49	0.0	-75.71	361.83	9.38	-66.33
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC4=CC=CC(F)=C4N=C3)CC2=C1	REAL300018590649	0	42	0.0	-101.51	350.49	10.34	-91.17
CC1=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=CC2=CC=CN=C12	REAL300018590650	0	45	0.0	-95.49	364.08	11.06	-84.43
CC(C)C1CCCC([NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C1	REAL300018590651	0	49	0.0	-81.11	351.09	11.18	-69.93
CCCOC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1C	REAL300018590652	0	50	0.0	-89.19	395.76	11.64	-77.55
COC1=C(C)C=NC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1C	REAL300018590653	0	46	0.0	-85.26	365.54	8.70	-76.56
COC1=CC2=CC=CC=C2C=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590654	0	47	0.0	-85.25	376.67	11.50	-73.75
O=C([O-])C1=CC=C2CC([NH2+]C3CCCCC34CCCC4)CC2=C1	REAL300018590655	0	50	0.0	-79.47	352.30	11.54	-67.93
CS(=O)(=O)C1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)S1	REAL300018590656	0	40	0.0	-98.42	356.17	6.59	-91.83
O=C([O-])C1=CC=C2CC([NH2+]CC3=C4N=CC(Br)=CN4N=C3)CC2=C1	REAL300018590657	0	39	0.0	-86.28	346.98	9.44	-76.84
CC(C)(C)C1=CC=C(C2=CC=C(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)O2)C=C1	REAL300018590658	0	56	0.0	-88.23	439.44	14.12	-74.11
NC1=C(F)C=CC=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590659	0	39	0.0	-89.76	319.09	8.01	-81.75
CC1CC([NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)CCN1CC1=CC=CC=C1	REAL300018590660	0	55	0.0	-84.59	412.04	11.06	-73.53
CC1CC([NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300018590660	1	56	1.0	-155.90	403.02	12.59	-143.31
CC1CC([NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)CC[N@H+]1CC1=CC=CC=C1	REAL300018590660	1	56	1.0	-152.17	413.74	13.13	-139.04
CCC(C)CN(C)C1=CC=C(F)C=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590661	0	57	0.0	-80.46	432.49	13.26	-67.20
CCCCCN(C)C1=CC=C(F)C=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590662	0	57	0.0	-84.60	444.05	13.01	-71.59
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(C(F)F)C=C3)CC2=C1	REAL300018590663	0	40	0.0	-92.91	337.24	10.83	-82.08
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC4=CC(Cl)=CN=C4O3)CC2=C1	REAL300018590664	0	39	0.0	-95.95	342.49	7.89	-88.06
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC4=C3CCC4)CC2=C1	REAL300018590665	0	44	0.0	-86.51	347.04	11.69	-74.82
CN1C=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C([N+](=O)[O-])=N1	REAL300018590666	0	39	0.0	-98.05	331.25	9.27	-88.78
O=C([O-])C1=CC=C2CC([NH2+]CC3=NC(Cl)=CS3)CC2=C1	REAL300018590667	0	33	0.0	-89.49	304.84	7.47	-82.02
O=C([O-])C1=CC=C2CC(NCC3=NC(Cl)=CS3)CC2=C1	REAL300018590667	1	32	-1.0	-53.09	303.01	6.23	-46.86
COC1=NSC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590668	0	37	0.0	-93.80	320.39	5.81	-87.99
O=C([O-])C1=CC=C2CC([NH2+]CC3=CN=C4C=CC(Br)=CN34)CC2=C1	REAL300018590669	0	40	0.0	-93.72	351.20	10.94	-82.78
O=C([O-])C1=CC=C2CC([NH2+]CC3=NC=CC4=CC=CC=C43)CC2=C1	REAL300018590670	0	42	0.0	-86.99	340.81	10.20	-76.79
COC1=CC=CC(Cl)=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590671	0	41	0.0	-76.55	345.28	9.66	-66.89
CC1=NC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)N1C1=CC=CC=C1	REAL300018590672	0	47	0.0	-84.94	382.11	12.18	-72.76
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018590673	0	55	0.0	-90.99	437.91	14.67	-76.32
CCCN1N=C(C)C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1C	REAL300018590674	0	49	0.0	-89.54	388.26	10.28	-79.26
CCN(CC)C1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1F	REAL300018590675	0	51	0.0	-92.93	403.54	11.06	-81.87
CCOC1CC([NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C12CCCC2	REAL300018590676	0	51	0.0	-75.92	380.82	11.15	-64.77
COC1=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C(SC)C=C1OC	REAL300018590677	0	49	0.0	-86.43	397.38	10.03	-76.40
CN(C)C1=CC=C(N2CCC([NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)CC2)C=C1	REAL300018590678	0	57	0.0	-87.24	421.40	10.56	-76.68
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590679	0	48	0.0	-92.16	379.33	12.36	-79.80
CCCC(C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1)C1=CC=CC=C1	REAL300018590680	0	49	0.0	-88.94	380.13	12.61	-76.33
CC1CC([NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)CC(C2=CC=CC=C2)C1	REAL300018590681	0	53	0.0	-85.56	393.35	13.50	-72.06
CC(C)OC1=CC=C(F)C=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590682	0	47	0.0	-83.61	377.16	10.85	-72.76
O=C([O-])C1=CC=C2CC([NH2+]CC3=NC4=CC=C(F)C=C4S3)CC2=C1	REAL300018590683	0	39	0.0	-89.77	341.15	9.42	-80.35
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC(F)=CC=C3OC(F)F)CC2=C1	REAL300018590684	0	41	0.0	-90.32	347.37	9.61	-80.71
COC1=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=CC2=CC=CC=C21	REAL300018590685	0	47	0.0	-92.46	377.55	11.50	-80.96
CCOC1=CN=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590686	0	43	0.0	-92.16	349.36	8.29	-83.87
CCOC1=CC(F)=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590687	0	44	0.0	-91.78	360.60	10.16	-81.62
COC1=CC=C(C(C)C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018590688	0	47	0.0	-90.45	368.33	10.46	-79.99
CN1N=C(C2CC2)C=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590689	0	44	0.0	-94.62	355.40	9.56	-85.06
O=C([O-])C1=CC=C2CC([NH2+]C3CC[N@@H+]4CCCC4C3)CC2=C1	REAL300018590690	0	47	1.0	-148.84	337.54	10.32	-138.52
O=C([O-])C1=CC=C2CC([NH2+]C3CC[N@H+]4CCCC4C3)CC2=C1	REAL300018590690	1	47	1.0	-148.50	337.86	10.36	-138.14
O=C([O-])C1=CC=C2CC([NH2+]C3CCC4(CCCCC4)CC3)CC2=C1	REAL300018590691	0	53	0.0	-84.29	370.27	11.73	-72.56
CC([NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1)C(C)C1=CC=CC=C1	REAL300018590692	0	46	0.0	-83.92	344.66	11.34	-72.58
O=C([O-])C1=CC=C2CC([NH2+]C3CC4=C(C3)C3=CC=CC=C3N4)CC2=C1	REAL300018590693	0	45	0.0	-93.69	356.18	10.94	-82.75
CC1CN(CC2=CC=CC=C2)CC1[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590694	0	52	0.0	-79.61	386.75	9.93	-69.68
COC1=CC=CC2=C(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)C=CC=C12	REAL300018590695	0	47	0.0	-91.47	372.43	11.38	-80.09
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=NN3CC3CC3)CC2=C1	REAL300018590696	0	44	0.0	-93.49	356.76	9.91	-83.58
CC(CCC1=CC=CN=C1)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590697	0	45	0.0	-89.34	354.65	10.23	-79.11
CC(C)C1=CC=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590698	0	46	0.0	-86.47	363.30	11.81	-74.66
NS(=O)(=O)C1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)O1	REAL300018590699	0	39	0.0	-99.24	340.49	3.03	-96.21
O=C([O-])C1=CC=C2CC([NH2+]C3CC=C(C4=CC=C(F)C=C4)CC3)CC2=C1	REAL300018590700	0	48	0.0	-90.87	381.27	12.86	-78.01
O=C([O-])C1=CC=C2CC([NH2+]C3CCC4(CCOCC4)CC3)CC2=C1	REAL300018590701	0	51	0.0	-87.42	361.73	9.38	-78.04
COC1=CN=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1C	REAL300018590702	0	43	0.0	-91.52	342.08	7.98	-83.54
NC1=C(Cl)C=CC=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590703	0	39	0.0	-88.66	328.01	8.49	-80.17
O=C([O-])C1=CC=C2CC([NH2+]CCC3=CC=C(F)C=C3Cl)CC2=C1	REAL300018590704	0	40	0.0	-90.91	344.74	11.13	-79.78
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CC(CCC1=CSC=C1)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590758	0	43	0.0	-85.77	349.80	10.95	-74.82
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CCC(CC1=CC=C(Br)C=C1)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590760	0	46	0.0	-85.72	376.68	12.45	-73.27
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CN(CC1=CC=CS1)C1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018590762	0	52	0.0	-86.25	424.89	13.30	-72.95
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CN1N=CC2=CC(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)=CN=C21	REAL300018590768	0	42	0.0	-100.48	347.14	9.01	-91.47
CC(CCC1=CC=C(F)C=C1F)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590769	0	46	0.0	-87.01	371.68	12.13	-74.88
CC(C)SC1=CC=CC(Cl)=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590770	0	47	0.0	-74.68	392.17	12.61	-62.07
CSC1=CC(Br)=CC=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590771	0	41	0.0	-84.31	359.84	11.40	-72.91
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C[N@@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590772	1	58	1.0	-149.11	422.26	13.80	-135.31
CN(CC1=CC=CC=C1)CC(C)(C)C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590772	1	57	0.0	-85.17	423.90	12.13	-73.04
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590773	0	49	0.0	-90.72	392.21	12.65	-78.07
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CC1(C2=CC(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)=NO2)CC1	REAL300018590792	0	43	0.0	-86.54	350.40	10.02	-76.52
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CC(C)(C)C1=CC=CC=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590794	0	49	0.0	-79.77	357.56	12.21	-67.56
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COC1=CC=C2SC(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)=CC2=C1	REAL300018590796	0	44	0.0	-89.86	370.01	10.72	-79.14
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC(C4=CC=CC=C4)=NO3)CC2=C1	REAL300018590797	0	43	0.0	-97.63	358.04	11.06	-86.57
CCN1CCC2=CC(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)=CC=C21	REAL300018590798	0	49	0.0	-88.80	382.14	10.49	-78.31
CC1(C)CC2(CO1)CCC([NH2+]C1CC3=CC=C(C(=O)[O-])C=C3C1)CC2	REAL300018590799	0	54	0.0	-86.84	390.11	10.17	-76.67
CSC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1Cl	REAL300018590800	0	41	0.0	-93.72	358.30	11.37	-82.35
CC1=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=CC=C1C1CC1	REAL300018590801	0	47	0.0	-86.82	369.26	12.49	-74.33
COC1=CC=CC2=C1CCCC([NH2+]C1CC3=CC=C(C(=O)[O-])C=C3C1)C2	REAL300018590802	0	51	0.0	-88.16	381.93	11.26	-76.90
CCOC1=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=CC=N1	REAL300018590803	0	43	0.0	-93.46	352.02	7.53	-85.93
CC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1C1CC1	REAL300018590804	0	47	0.0	-86.91	369.51	12.52	-74.39
CC1=NN(C2=CC=C(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)C(C)=C2)C=C1	REAL300018590805	0	50	0.0	-95.41	398.19	12.29	-83.12
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(C(F)(F)C(F)(F)F)C=C3)CC2=C1	REAL300018590806	0	43	0.0	-94.93	374.28	11.78	-83.15
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590807	0	47	0.0	-94.74	392.23	12.13	-82.61
CC1=NN(C2=CC=C(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)C=C2)C=C1Cl	REAL300018590808	0	47	0.0	-96.36	399.98	12.18	-84.18
CC(C)CC1CCCC1[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590809	0	49	0.0	-82.23	364.06	11.29	-70.94
O=C([O-])C1=CC=C2CC([NH2+]CC3=CN=C(C4CCOCC4)O3)CC2=C1	REAL300018590810	0	47	0.0	-92.12	375.36	6.35	-85.77
CC1OC2=CC=C(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)C=C2C1C	REAL300018590811	0	48	0.0	-91.27	380.49	11.09	-80.18
CC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1OC(F)F	REAL300018590812	0	44	0.0	-87.11	362.41	10.23	-76.88
CC(C)C1=CC=C(O)C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590813	0	47	0.0	-86.78	370.72	9.17	-77.61
CC1=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)NN=C1C(F)(F)F	REAL300018590814	0	40	0.0	-100.05	340.79	7.84	-92.21
O=C([O-])C1=CC=C2CC([NH2+]CC3=NC(C4CC4)=CS3)CC2=C1	REAL300018590815	0	40	0.0	-85.77	338.92	9.14	-76.63
O=C([O-])C1=CC=C2CC([NH2+]CC3=CN(CC4CC4)N=N3)CC2=C1	REAL300018590816	0	43	0.0	-91.78	352.61	8.80	-82.98
O=C([O-])C1=CC=C2CC(NCC3=CN(CC4CC4)N=N3)CC2=C1	REAL300018590816	1	42	-1.0	-56.88	350.28	7.58	-49.30
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C4CCOC4=C3)CC2=C1	REAL300018590817	0	42	0.0	-89.56	338.68	9.71	-79.85
O=C([O-])C1=CC=C2CC([NH2+]CC3=NC4=C(CCCC4)N3)CC2=C1	REAL300018590818	0	44	0.0	-88.52	345.78	8.94	-79.58
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C4COCCC4=C3)CC2=C1	REAL300018590819	0	45	0.0	-89.79	356.79	9.99	-79.80
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC=C3C3CCC3)CC2=C1	REAL300018590820	0	47	0.0	-85.21	360.66	12.27	-72.94
CN1C=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C(C2CCOCC2)=N1	REAL300018590821	0	51	0.0	-95.12	400.87	9.04	-86.08
O=C([O-])C1=CC=C2CC([NH2+]CC3=CN=CC(C4=CC=CN=C4)=C3)CC2=C1	REAL300018590822	0	45	0.0	-96.33	367.12	9.72	-86.61
O=C([O-])C1=CC=C2CC([NH2+]C3CC(COCC4=CC=CC=C4)C3)CC2=C1	REAL300018590823	0	51	0.0	-86.59	406.14	11.87	-74.72
CSC1=CC=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590824	0	41	0.0	-88.08	343.30	10.90	-77.18
CC(C)(C)N1N=CC=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590825	0	46	0.0	-88.02	346.07	9.29	-78.73
O=C([O-])C1=CC=C2CC([NH2+]C3CCC4=CC(Cl)=CC=C4C3)CC2=C1	REAL300018590826	0	44	0.0	-92.42	356.71	11.89	-80.53
CC(C)C1=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)N(C)N=C1	REAL300018590827	0	46	0.0	-93.46	365.24	9.39	-84.07
O=C([O-])C1=CC=C2CC([NH2+]C3CC(C4=CC=CC=C4Br)C3)CC2=C1	REAL300018590828	0	44	0.0	-89.18	361.91	12.03	-77.15
CCC([NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1)C(C)CC1=CC=CC=C1	REAL300018590829	0	52	0.0	-82.70	379.64	12.69	-70.01
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(CC4CC4)S3)CC2=C1	REAL300018590830	0	44	0.0	-84.72	368.28	12.15	-72.57
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(OC4CC4)C=C3)CC2=C1	REAL300018590831	0	45	0.0	-90.42	363.61	10.87	-79.55
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(OC(F)(F)F)C=C3F)CC2=C1	REAL300018590832	0	41	0.0	-89.67	354.63	9.71	-79.96
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC(C(F)(F)C(F)(F)F)=C3)CC2=C1	REAL300018590833	0	43	0.0	-92.95	374.28	11.78	-81.17
CC1=NC=CN1C1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C(C)=C1	REAL300018590834	0	50	0.0	-97.56	397.61	12.98	-84.58
CC1=C(C)N(C2=CC=C(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)C=C2)C=N1	REAL300018590835	0	50	0.0	-99.00	400.81	13.50	-85.50
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(C4CC4)C(C4CC4)=C3)CC2=C1	REAL300018590836	0	51	0.0	-87.70	398.03	13.93	-73.77
C[NH+](C)CCC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018590837	0	52	1.0	-126.69	403.91	12.64	-114.05
CC1=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)OC2=CC=C(F)C=C12	REAL300018590838	0	43	0.0	-92.38	357.79	11.12	-81.26
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590839	0	43	0.0	-86.66	355.08	11.57	-75.09
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590840	0	47	0.0	-97.16	382.90	10.99	-86.17
CC(C)(C)C1=CN=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590841	0	48	0.0	-91.11	374.47	10.39	-80.72
O=C([O-])C1=CC=C2CC([NH2+]CC3=NN(CC(F)(F)F)C=C3)CC2=C1	REAL300018590842	0	40	0.0	-89.04	345.11	8.93	-80.11
CN1C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=NC2=C1CCCC2	REAL300018590843	0	47	0.0	-88.50	366.41	10.55	-77.95
CN1C=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C(C(F)(F)F)=N1	REAL300018590844	0	40	0.0	-89.24	337.93	8.62	-80.62
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC4=CC=CC=C4C=N3)CC2=C1	REAL300018590845	0	42	0.0	-85.30	344.23	10.33	-74.97
COC1=NC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=CC=C1C	REAL300018590846	0	43	0.0	-87.70	350.13	7.25	-80.45
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC(C(F)F)=C3F)CC2=C1	REAL300018590847	0	40	0.0	-88.80	341.66	10.83	-77.97
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC4=C3COCC4)CC2=C1	REAL300018590848	0	45	0.0	-88.89	349.80	9.88	-79.01
CCOC1=CC=C(Cl)C=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590849	0	44	0.0	-83.44	369.80	10.69	-72.75
O=C([O-])C1=CC=C2CC([NH2+]CC3=CNN=C3C3=CC=CC(F)=C3)CC2=C1	REAL300018590850	0	44	0.0	-94.57	365.99	9.80	-84.77
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC4=C(CCCC4)O3)CC2=C1	REAL300018590851	0	44	0.0	-86.04	347.11	10.69	-75.35
CCC(C)N1N=CC=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590852	0	46	0.0	-92.77	364.38	9.66	-83.11
O=C([O-])C1=CC=C2CC([NH2+]CC3=CN(C4CCCCC4)N=C3)CC2=C1	REAL300018590853	0	50	0.0	-89.31	387.73	10.95	-78.36
COC1=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=CC=C1C(C)(C)C	REAL300018590854	0	53	0.0	-83.23	395.89	11.59	-71.64
CN1C=C(Br)N=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590855	0	37	0.0	-93.00	324.44	8.75	-84.25
COC1=CC(C)=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=N1	REAL300018590856	0	43	0.0	-92.66	345.36	7.22	-85.44
O=C([O-])C1=CC=C2CC([NH2+]CC3=NC4=CC=CC=C4S3)CC2=C1	REAL300018590857	0	39	0.0	-87.20	334.73	9.35	-77.85
COC1=CC=CC(C2CC([NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)C2)=C1	REAL300018590858	0	48	0.0	-90.06	376.32	10.95	-79.11
CC1=NOC(C2CC([NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)C2)=N1	REAL300018590859	0	42	0.0	-94.11	337.64	7.15	-86.96
O=C([O-])C1=CC=C2CC([NH2+]C3CC(C4CCOCC4)C3)CC2=C1	REAL300018590860	0	48	0.0	-87.05	362.11	9.51	-77.54
CC1=CC(C)=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C(C)=C1Br	REAL300018590861	0	46	0.0	-88.08	372.31	12.04	-76.04
O=C([O-])C1=CC=C2CC([NH2+]CC=CC3=CC=C4OCOC4=C3)CC2=C1	REAL300018590862	0	44	0.0	-95.87	360.18	9.86	-86.01
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(CC4CCC4)C=C3)CC2=C1	REAL300018590863	0	50	0.0	-85.98	394.19	13.42	-72.56
COC(F)(F)C(F)(F)C1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018590864	0	47	0.0	-95.64	399.27	10.66	-84.98
COC1=CC=C(CC(C)[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C(C)=C1	REAL300018590865	0	50	0.0	-84.38	383.24	10.93	-73.45
CCC1=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=NN1CC	REAL300018590866	0	46	0.0	-87.05	362.44	9.81	-77.24
CC1=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C(C(F)(F)F)=CO1	REAL300018590867	0	40	0.0	-84.38	342.18	9.65	-74.73
CC(F)(F)C1=CC=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590868	0	43	0.0	-90.73	356.29	11.41	-79.32
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(C4=CSC=C4)N=C3)CC2=C1	REAL300018590869	0	43	0.0	-94.08	366.01	10.68	-83.40
CN1C=C(C2=NNC=C2C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=N1	REAL300018590870	0	44	0.0	-89.81	363.47	7.58	-82.23
COC1=CC=C(CCC(C)[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C(C)=C1	REAL300018590871	0	53	0.0	-89.64	404.64	11.79	-77.85
O=C([O-])C1=CC=C2CC([NH2+]C3CC4CCCCCC4C3)CC2=C1	REAL300018590872	0	50	0.0	-84.08	356.25	11.43	-72.65
CC1CCC([NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)CC2=CC=CC=C21	REAL300018590873	0	50	0.0	-86.92	364.10	12.11	-74.81
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(C4=CSC=C4)C=C3)CC2=C1	REAL300018590874	0	44	0.0	-89.65	368.64	12.33	-77.32
CCOC1=CC(CCC(C)[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=CC=C1O	REAL300018590875	0	54	0.0	-92.29	421.94	10.07	-82.22
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC4=CC(Cl)=CC=C43)CC2=C1	REAL300018590876	0	43	0.0	-92.15	359.94	12.50	-79.65
COC1=C(C)C(C)=C(OC)C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1C	REAL300018590877	0	54	0.0	-83.41	415.35	10.54	-72.87
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC=C3OC3CCCCC3)CC2=C1	REAL300018590878	0	54	0.0	-81.22	412.58	12.73	-68.49
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(OC4=CC=CC(Cl)=C4)C=C3)CC2=C1	REAL300018590879	0	48	0.0	-92.86	408.50	13.26	-79.60
C=CCC1=CC=CC=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590880	0	44	0.0	-85.90	350.15	11.77	-74.13
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC=C3COC3CCCCC3)CC2=C1	REAL300018590881	0	57	0.0	-88.37	433.26	13.40	-74.97
COC1=CC=CC(OC2=CC=C(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)C=C2)=C1	REAL300018590882	0	52	0.0	-96.70	421.27	12.05	-84.65
COC1=CC=CC=C1OC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018590883	0	52	0.0	-96.95	421.97	12.67	-84.28
COCC1=CC=CC=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590884	0	44	0.0	-88.73	349.46	9.74	-78.99
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC=C3CC3=CC=C(Cl)C=C3)CC2=C1	REAL300018590885	0	50	0.0	-94.11	412.16	14.61	-79.50
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC(SC(F)(F)F)=C3)CC2=C1	REAL300018590886	0	41	0.0	-93.45	359.47	11.36	-82.09
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C4CCOCC4=C3)CC2=C1	REAL300018590887	0	45	0.0	-89.83	356.79	9.99	-79.84
CC1=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)SC2=CC(F)=CC=C12	REAL300018590888	0	43	0.0	-90.44	363.63	12.02	-78.42
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC(C4=CC=NC=C4)=NN3)CC2=C1	REAL300018590889	0	43	0.0	-100.27	357.45	8.04	-92.23
COC1=CC=C(F)C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1OC	REAL300018590890	0	45	0.0	-80.93	367.37	9.17	-71.76
CCN1C=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C(C2CC2)=N1	REAL300018590891	0	47	0.0	-90.69	379.17	10.71	-79.98
COC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1OCCO	REAL300018590892	0	49	0.0	-96.92	395.05	6.94	-89.98
CN1C=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C(C2=CC=NN2C)=N1	REAL300018590893	0	47	0.0	-91.76	388.34	8.76	-83.00
CC(C)(C)C1=NOC=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590894	0	45	0.0	-91.72	346.55	9.65	-82.07
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC4=CN=CC=C4C=C3)CC2=C1	REAL300018590895	0	42	0.0	-95.91	344.07	10.38	-85.53
COC1=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=CC=C1OCC1CCCO1	REAL300018590896	0	56	0.0	-96.50	440.76	10.54	-85.96
CC1=CC2=CC=CC(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)=C2O1	REAL300018590897	0	43	0.0	-85.33	352.31	11.05	-74.28
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC(F)=C3C(F)(F)F)CC2=C1	REAL300018590898	0	40	0.0	-93.61	336.93	10.99	-82.62
O=C([O-])C1=CC=C2CC([NH2+]CC3=C(F)C=CC=C3OCC(F)(F)F)CC2=C1	REAL300018590899	0	44	0.0	-80.92	377.73	10.64	-70.28
O=C([O-])C1=CC=C2CC([NH2+]CC3=CON=C3C3CCC3)CC2=C1	REAL300018590900	0	43	0.0	-95.07	347.78	9.98	-85.09
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(C(F)(F)F)C=C3F)CC2=C1	REAL300018590901	0	40	0.0	-92.05	347.37	10.92	-81.13
CC(C)OC1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1F	REAL300018590902	0	47	0.0	-95.13	378.59	10.82	-84.31
CC1=NN(C2CCCC2)C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1	REAL300018590903	0	50	0.0	-94.44	390.92	10.95	-83.49
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=NN3CC(F)F)CC2=C1	REAL300018590904	0	40	0.0	-91.55	337.06	8.57	-82.98
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC4=C[NH+]=CC=C4N3)CC2=C1	REAL300018590905	0	41	1.0	-138.32	333.13	8.56	-129.76
O=C([O-])C1=CC=C2CC([NH2+]CC3=CN(C4=CC=CC(F)=C4)N=C3)CC2=C1	REAL300018590906	0	44	0.0	-93.62	368.07	11.15	-82.47
O=C([O-])C1=CC=C2CC([NH2+]CC3=NN(C4CCC4)C=C3)CC2=C1	REAL300018590907	0	44	0.0	-83.91	351.05	9.54	-74.37
O=C([O-])C1=CC=C2CC([NH2+]CC3=NN(CC(F)F)C=C3)CC2=C1	REAL300018590908	0	40	0.0	-87.78	339.33	8.80	-78.98
O=C([O-])C1=CC=C2CC([NH2+]CC3=NN(C4CC4(F)F)C=C3)CC2=C1	REAL300018590909	0	41	0.0	-88.63	348.99	9.35	-79.28
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC(Br)=CC4=CC=CN=C43)CC2=C1	REAL300018590910	0	42	0.0	-82.47	364.14	11.03	-71.44
O=C([O-])C1=CC=C2CC([NH2+]CC3=NN(C4CCCC4)C=C3)CC2=C1	REAL300018590911	0	47	0.0	-83.44	368.87	10.26	-73.18
O=C([O-])C1=CC=C2CC([NH2+]CC3=C4OC=CC4=C(F)C=C3)CC2=C1	REAL300018590912	0	40	0.0	-91.61	336.60	10.26	-81.35
O=C([O-])C1=CC=C2CC([NH2+]CC3=C4OC=CC4=CC(Cl)=C3)CC2=C1	REAL300018590913	0	40	0.0	-87.81	347.15	10.73	-77.08
COC1=CC=CC(CN2CCC([NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)CC2)=C1	REAL300018590914	0	56	0.0	-85.89	423.63	9.57	-76.32
COC1=CC=C2SC(C[NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)=NC2=C1	REAL300018590915	0	43	0.0	-89.73	364.26	8.61	-81.12
O=C([O-])C1=CC=C2CC([NH2+]CC3=CN=C4C=C(Br)C=CN34)CC2=C1	REAL300018590916	0	40	0.0	-98.25	351.24	10.95	-87.30
CC1=CC(Br)=CC(C)=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590917	0	43	0.0	-89.67	357.30	11.56	-78.11
CN1N=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1C1=CC=CO1	REAL300018590918	0	44	0.0	-88.63	364.70	9.22	-79.41
O=C([O-])C1=CC=C2CC([NH2+]CC3=C(Cl)C=CC4=C3OCO4)CC2=C1	REAL300018590919	0	40	0.0	-80.01	343.15	8.97	-71.04
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(C4CCCCC4)C=C3)CC2=C1	REAL300018590920	0	53	0.0	-86.10	404.92	13.71	-72.39
CC1=NN(C2CCC2)C=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590921	0	47	0.0	-89.86	370.90	10.27	-79.59
COC1=CC=CC=C1C=CC[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590922	0	45	0.0	-88.07	362.49	10.55	-77.52
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(C4=CC=CC=N4)N=C3)CC2=C1	REAL300018590923	0	45	0.0	-95.86	372.26	10.24	-85.62
CN1N=C(C2=CC=CO2)C=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590924	0	44	0.0	-98.33	366.39	9.15	-89.18
CC(C)(C)N1CCCC([NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C1	REAL300018590925	0	51	0.0	-82.12	365.93	8.40	-73.72
CC(C)(C)[N@@H+]1CCCC([NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C1	REAL300018590925	1	52	1.0	-150.19	367.40	10.46	-139.73
CC(C)(C)[N@H+]1CCCC([NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C1	REAL300018590925	1	52	1.0	-149.80	367.29	10.45	-139.35
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(CC4=CC=CC=C4)C=C3)CC2=C1	REAL300018590926	0	50	0.0	-87.57	405.87	14.36	-73.21
O=C([O-])C1=CC=C2CC([NH2+]C3CC(C4=CC=C(OC(F)(F)F)C=C4)C3)CC2=C1	REAL300018590927	0	48	0.0	-91.36	390.54	11.34	-80.02
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC(C4=CC=CC=C4)=CC=N3)CC2=C1	REAL300018590928	0	46	0.0	-87.01	372.67	11.49	-75.52
CC(C)(C)C1=NN(C(C)(C)C)C=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590929	0	58	0.0	-85.12	428.18	11.89	-73.23
CC1=CC=C(C2CCC([NH2+]C3CC4=CC=C(C(=O)[O-])C=C4C3)CC2)C=C1	REAL300018590930	0	53	0.0	-85.42	393.80	13.62	-71.80
COC1=CC(C)=CC(OC)=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590931	0	48	0.0	-76.00	380.79	9.26	-66.74
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(OC(F)(F)F)C(Cl)=C3)CC2=C1	REAL300018590932	0	41	0.0	-96.54	365.11	10.25	-86.29
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC(C4CC(F)(F)C4(F)F)=C3)CC2=C1	REAL300018590933	0	47	0.0	-94.35	391.41	12.69	-81.66
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C4SC=CC4=C3)CC2=C1	REAL300018590934	0	40	0.0	-92.51	339.75	11.23	-81.28
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(C4=CC=NC=C4)C=C3)CC2=C1	REAL300018590935	0	46	0.0	-93.54	372.49	11.57	-81.97
CC1=CC=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1C(F)(F)F	REAL300018590936	0	43	0.0	-80.42	345.43	11.36	-69.06
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC4=NNC=C4C=C3)CC2=C1	REAL300018590937	0	40	0.0	-91.94	329.08	8.57	-83.37
CCC(C)C1=CC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=C1	REAL300018590938	0	49	0.0	-86.17	381.74	12.48	-73.69
O=C([O-])C1=CC=C2CC([NH2+]C3CCC4(C3)CCOCC4)CC2=C1	REAL300018590939	0	48	0.0	-87.69	352.41	9.08	-78.61
CN1C(CC2=CC=CC=C2)=CN=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590940	0	50	0.0	-90.13	402.55	12.42	-77.71
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=CC4=C3CCCC4)CC2=C1	REAL300018590941	0	47	0.0	-86.92	358.44	12.26	-74.66
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590942	0	44	0.0	-93.64	362.94	11.78	-81.86
COC1=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=CC(Br)=C1F	REAL300018590943	0	41	0.0	-93.50	359.15	9.94	-83.56
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(N4C=CN=N4)C=C3)CC2=C1	REAL300018590944	0	43	0.0	-102.77	355.44	9.81	-92.96
CC1=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C=CC2=CC=CC=C21	REAL300018590945	0	46	0.0	-88.95	360.27	12.56	-76.39
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590946	0	55	0.0	-89.19	428.27	11.54	-77.65
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC4=CC=CC=C4C(Br)=C3)CC2=C1	REAL300018590947	0	43	0.0	-93.87	367.38	12.65	-81.22
COC1=C2C=CNC2=CC=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590948	0	45	0.0	-84.78	364.01	9.31	-75.47
O=C([O-])C1=CC=C2CC([NH2+]CC3=CC=C(N4CCC(O)C4)C=C3)CC2=C1	REAL300018590949	0	50	0.0	-89.26	390.68	6.91	-82.35
CCCN1N=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=C1C	REAL300018590950	0	46	0.0	-88.97	365.98	9.78	-79.19
CC1=CC(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)=CN=C1N1C=CC=N1	REAL300018590951	0	46	0.0	-98.50	374.64	11.22	-87.28
O=C([O-])C1=CC=C2CC([NH2+]C3CCC3CC3=CC=CC=C3)CC2=C1	REAL300018590952	0	47	0.0	-86.21	372.09	12.54	-73.67
CCCN1N=C(C)C=C1C[NH2+]C1CC2=CC=C(C(=O)[O-])C=C2C1	REAL300018590953	0	46	0.0	-91.66	364.23	9.76	-81.90
CN1C=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)C(C2CCC2)=N1	REAL300018590954	0	47	0.0	-91.14	374.27	10.32	-80.82
CC(C)(C)C1=NC=C(C[NH2+]C2CC3=CC=C(C(=O)[O-])C=C3C2)O1	REAL300018590955	0	45	0.0	-89.46	362.28	7.39	-82.07
CC(C)(CC[NH2+]C(C1=CC=C(C(F)(F)F)C=C1)C1=CC=CC(Cl)=C1)C(=O)[O-]	REAL300018590956	0	48	0.0	-69.68	401.94	12.73	-56.95
CC([NH2+]C(C1=CC=C(C(F)(F)F)C=C1)C1=CC=CC(Cl)=C1)C1CC1C(=O)[O-]	REAL300018590957	0	46	0.0	-55.00	382.13	12.64	-42.36
O=C([O-])CC1CC([NH2+]C(C2=CC=C(C(F)(F)F)C=C2)C2=CC=CC(Cl)=C2)C1	REAL300018590958	0	46	0.0	-72.46	387.88	12.60	-59.86
CC1(C(=O)[O-])CC([NH2+]C(C2=CC=C(C(F)(F)F)C=C2)C2=CC=CC(Cl)=C2)C1	REAL300018590959	0	46	0.0	-70.29	387.68	12.37	-57.92
CS(=O)(=O)N[C@H]1CCN(CC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)C1	REAL300018590960	0	44	-1.0	-62.91	372.62	4.18	-58.73
CS(=O)(=O)N[C@H]1CC[N@H+](CC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)C1	REAL300018590960	1	45	0.0	-72.85	376.45	6.80	-66.05
CS(=O)(=O)N[C@H]1CC[N@@H+](CC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)C1	REAL300018590960	1	45	0.0	-71.77	375.19	6.69	-65.08
CC1=C(C(=O)[O-])C=C(CN2CC[C@H](NS(C)(=O)=O)C2)O1	REAL300018590961	0	37	-1.0	-60.69	316.92	0.59	-60.10
CC1=C(C(=O)[O-])C=C(C[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)O1	REAL300018590961	1	38	0.0	-79.74	321.77	3.23	-76.51
CC1=C(C(=O)[O-])C=C(C[N@H+]2CC[C@H](NS(C)(=O)=O)C2)O1	REAL300018590961	1	38	0.0	-80.78	323.21	3.29	-77.49
CS(=O)(=O)N[C@H]1CCN(CC2=CN(CC(=O)[O-])N=N2)C1	REAL300018590962	0	36	-1.0	-57.45	313.89	-1.40	-58.85
CS(=O)(=O)N[C@H]1CCN(CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018590963	0	44	-1.0	-58.38	376.39	3.52	-54.86
CS(=O)(=O)N[C@H]1CC[N@H+](CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018590963	1	45	0.0	-92.76	380.61	6.12	-86.64
CS(=O)(=O)N[C@H]1CC[N@@H+](CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018590963	1	45	0.0	-91.01	379.43	6.07	-84.94
CS(=O)(=O)N[C@H]1CCN(CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018590964	0	44	-1.0	-58.38	376.39	3.52	-54.86
CS(=O)(=O)N[C@H]1CC[N@H+](CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018590964	1	45	0.0	-92.76	380.61	6.12	-86.64
CS(=O)(=O)N[C@H]1CC[N@@H+](CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018590964	1	45	0.0	-91.01	379.43	6.07	-84.94
CS(=O)(=O)N[C@H]1CCN(CC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])C1	REAL300018590965	0	44	-1.0	-66.88	373.28	2.77	-64.11
CC1=CC(C[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)=CC(C)=C1OCC(=O)[O-]	REAL300018590966	0	48	0.0	-92.04	391.74	5.92	-86.12
CC1=CC(C[N@H+]2CC[C@H](NS(C)(=O)=O)C2)=CC(C)=C1OCC(=O)[O-]	REAL300018590966	1	48	0.0	-92.89	391.82	5.90	-86.99
CC1=CC(CN2CC[C@H](NS(C)(=O)=O)C2)=CC(C)=C1OCC(=O)[O-]	REAL300018590966	1	47	-1.0	-58.52	388.16	3.30	-55.22
CC1=NN(CCC(=O)[O-])C(C)=C1CN1CC[C@H](NS(C)(=O)=O)C1	REAL300018590967	0	46	-1.0	-54.74	374.39	1.22	-53.52
CC1=NN(CCC(=O)[O-])C(C)=C1C[N@@H+]1CC[C@H](NS(C)(=O)=O)C1	REAL300018590967	1	47	0.0	-81.19	377.09	3.69	-77.50
CC1=NN(CCC(=O)[O-])C(C)=C1C[N@H+]1CC[C@H](NS(C)(=O)=O)C1	REAL300018590967	1	47	0.0	-81.99	376.95	3.65	-78.34
CS(=O)(=O)N[C@H]1CCN(CC2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300018590968	0	41	-1.0	-57.06	344.10	1.76	-55.30
CS(=O)(=O)N[C@H]1CC[N@H+](CC2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300018590968	1	42	0.0	-88.62	349.37	4.44	-84.18
CS(=O)(=O)N[C@H]1CC[N@@H+](CC2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300018590968	1	42	0.0	-87.59	349.51	4.45	-83.14
CS(=O)(=O)N[C@H]1CCN(CC2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300018590969	0	41	-1.0	-57.06	344.10	1.76	-55.30
CS(=O)(=O)N[C@H]1CC[N@H+](CC2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300018590969	1	42	0.0	-88.62	349.37	4.44	-84.18
CS(=O)(=O)N[C@H]1CC[N@@H+](CC2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300018590969	1	42	0.0	-87.59	349.51	4.45	-83.14
CS(=O)(=O)N[C@H]1CCN(CC2=CSC(C(=O)[O-])=C2)C1	REAL300018590970	0	34	-1.0	-56.92	306.60	0.72	-56.20
CS(=O)(=O)N[C@H]1CC[N@H+](CC2=CSC(C(=O)[O-])=C2)C1	REAL300018590970	1	35	0.0	-81.87	309.83	3.27	-78.60
CS(=O)(=O)N[C@H]1CC[N@@H+](CC2=CSC(C(=O)[O-])=C2)C1	REAL300018590970	1	35	0.0	-82.32	309.32	3.24	-79.08
CC(OC1=CC=C(CN2CC[C@H](NS(C)(=O)=O)C2)C=C1)C(=O)[O-]	REAL300018590971	0	44	-1.0	-58.26	361.98	2.35	-55.91
CC(OC1=CC=C(C[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)C=C1)C(=O)[O-]	REAL300018590971	1	45	0.0	-88.79	367.39	5.04	-83.75
CC(OC1=CC=C(C[N@H+]2CC[C@H](NS(C)(=O)=O)C2)C=C1)C(=O)[O-]	REAL300018590971	1	45	0.0	-89.43	367.31	5.04	-84.39
COC1=C2OC(C(=O)[O-])=CC2=C(CN2CC[C@H](NS(C)(=O)=O)C2)C=C1	REAL300018590972	0	44	-1.0	-61.98	375.21	1.63	-60.35
COC1=C2OC(C(=O)[O-])=CC2=C(C[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)C=C1	REAL300018590972	1	45	0.0	-84.40	378.63	4.26	-80.14
COC1=C2OC(C(=O)[O-])=CC2=C(C[N@H+]2CC[C@H](NS(C)(=O)=O)C2)C=C1	REAL300018590972	1	45	0.0	-88.84	378.26	4.24	-84.60
CS(=O)(=O)N[C@H]1CCN(CC2=CC=C(C=CC(=O)[O-])O2)C1	REAL300018590973	0	38	-1.0	-64.80	327.25	-0.57	-65.37
CS(=O)(=O)N[C@H]1CC[N@H+](CC2=CC=C(C=CC(=O)[O-])O2)C1	REAL300018590973	1	39	0.0	-91.09	337.53	2.37	-88.72
CS(=O)(=O)N[C@H]1CC[N@@H+](CC2=CC=C(C=CC(=O)[O-])O2)C1	REAL300018590973	1	39	0.0	-88.84	336.28	2.26	-86.58
CC1=C(CN2CC[C@H](NS(C)(=O)=O)C2)C=C(C(=O)[O-])O1	REAL300018590974	0	37	-1.0	-61.24	320.39	0.83	-60.41
CC1=C(C[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)C=C(C(=O)[O-])O1	REAL300018590974	1	38	0.0	-85.23	323.67	3.37	-81.86
CC1=C(C[N@H+]2CC[C@H](NS(C)(=O)=O)C2)C=C(C(=O)[O-])O1	REAL300018590974	1	38	0.0	-83.99	321.72	3.34	-80.65
CC1=C(C(=O)[O-])OC(CN2CC[C@H](NS(C)(=O)=O)C2)=C1	REAL300018590975	0	37	-1.0	-61.87	310.78	0.43	-61.44
CC1=C(C(=O)[O-])OC(C[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)=C1	REAL300018590975	1	38	0.0	-78.26	320.14	3.28	-74.98
CC1=C(C(=O)[O-])OC(C[N@H+]2CC[C@H](NS(C)(=O)=O)C2)=C1	REAL300018590975	1	38	0.0	-80.85	320.88	3.38	-77.47
CS(=O)(=O)N[C@H]1CCN(CC2=CC=C(C(=O)[O-])C(Cl)=C2)C1	REAL300018590976	0	37	-1.0	-60.27	328.98	2.05	-58.22
CS(=O)(=O)N[C@H]1CCN(CC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)C1	REAL300018590977	0	40	-1.0	-57.31	345.69	3.46	-53.85
CN1C=C(CN2CC[C@H](NS(C)(=O)=O)C2)C(C(=O)[O-])=N1	REAL300018590978	0	37	-1.0	-64.58	318.08	-0.43	-65.01
CS(=O)(=O)N[C@H]1CCN(CC2=CC=C(C(=O)[O-])C(Br)=C2)C1	REAL300018590979	0	37	-1.0	-59.31	332.72	2.15	-57.16
CCC1=C(C(=O)[O-])C=C(CN2CC[C@H](NS(C)(=O)=O)C2)O1	REAL300018590980	0	40	-1.0	-61.23	336.79	1.32	-59.91
CCC1=C(C(=O)[O-])C=C(C[N@@H+]2CC[C@H](NS(C)(=O)=O)C2)O1	REAL300018590980	1	41	0.0	-79.90	342.14	3.98	-75.92
CCC1=C(C(=O)[O-])C=C(C[N@H+]2CC[C@H](NS(C)(=O)=O)C2)O1	REAL300018590980	1	41	0.0	-81.22	343.07	4.00	-77.22
CS(=O)(=O)N[C@H]1CCN(CC2=CN(CC(=O)[O-])N=C2C2=CC=CC=C2)C1	REAL300018590981	0	47	-1.0	-65.79	393.29	4.71	-61.08
CS(=O)(=O)N[C@H]1CC[N@H+](CC2=CN(CC(=O)[O-])N=C2C2=CC=CC=C2)C1	REAL300018590981	1	48	0.0	-83.55	394.59	5.70	-77.85
CS(=O)(=O)N[C@H]1CC[N@@H+](CC2=CN(CC(=O)[O-])N=C2C2=CC=CC=C2)C1	REAL300018590981	1	48	0.0	-79.21	399.63	5.79	-73.42
CN1N=C(C(=O)[O-])C=C1CN1CC[C@H](NS(C)(=O)=O)C1	REAL300018590982	0	37	-1.0	-68.38	317.07	-0.80	-69.18
CS(=O)(=O)N[C@H]1CCN(CC2=CC=C(CCC(=O)[O-])O2)C1	REAL300018590983	0	40	-1.0	-55.14	334.85	1.25	-53.89
CS(=O)(=O)N[C@H]1CCN(CC2=CC=C(F)C(C(=O)[O-])=C2)C1	REAL300018590984	0	37	-1.0	-65.22	321.03	1.69	-63.53
CS(=O)(=O)N[C@H]1CC[N@H+](CC2=CC=C(F)C(C(=O)[O-])=C2)C1	REAL300018590984	1	38	0.0	-87.34	321.03	4.07	-83.27
CS(=O)(=O)N[C@H]1CC[N@@H+](CC2=CC=C(F)C(C(=O)[O-])=C2)C1	REAL300018590984	1	38	0.0	-90.01	323.26	4.19	-85.82
CS(=O)(=O)N[C@H]1CCN(CC2=CC3=C(S2)SC(C(=O)[O-])=C3)C1	REAL300018590985	0	37	-1.0	-58.41	341.93	2.22	-56.19
CS(=O)(=O)N[C@H]1CC[N@H+](CC2=CC3=C(S2)SC(C(=O)[O-])=C3)C1	REAL300018590985	1	38	0.0	-91.26	346.27	4.81	-86.45
CS(=O)(=O)N[C@H]1CC[N@@H+](CC2=CC3=C(S2)SC(C(=O)[O-])=C3)C1	REAL300018590985	1	38	0.0	-90.24	344.94	4.76	-85.48
CS(=O)(=O)N[C@H]1CCN(CC2=CN3N=CC(C(=O)[O-])=C3N=C2)C1	REAL300018590986	0	39	-1.0	-71.74	330.00	-0.03	-71.77
CC(OC1=CC=C(Cl)C=C1CN1CC[C@H](NS(C)(=O)=O)C1)C(=O)[O-]	REAL300018590987	0	44	-1.0	-56.34	379.80	2.95	-53.39
CS(=O)(=O)N[C@H]1CCN(CC2=C(F)C=C(C(=O)[O-])C=C2F)C1	REAL300018590988	0	37	-1.0	-50.19	314.81	1.11	-49.08
CS(=O)(=O)N[C@H]1CCN(CC2=CN=C3C=CC(C(=O)[O-])=CN23)C1	REAL300018590989	0	40	-1.0	-52.90	336.12	1.72	-51.18
CC1=CC(C(=O)[O-])=NC=C1CN1CC[C@H](NS(C)(=O)=O)C1	REAL300018590990	0	39	-1.0	-63.74	330.70	0.53	-63.21
CC1=CC(C(=O)[O-])=NC=C1C[N@@H+]1CC[C@H](NS(C)(=O)=O)C1	REAL300018590990	1	40	0.0	-94.22	331.45	3.02	-91.20
CC1=CC(C(=O)[O-])=NC=C1C[N@H+]1CC[C@H](NS(C)(=O)=O)C1	REAL300018590990	1	40	0.0	-94.73	331.50	2.98	-91.75
CS(=O)(=O)N[C@H]1CCN(CC2=CC=CN3C(C(=O)[O-])=CN=C23)C1	REAL300018590991	0	40	-1.0	-65.16	340.71	0.26	-64.90
CS(=O)(=O)N[C@H]1CC[N@H+](CC2=CC=CN3C(C(=O)[O-])=CN=C23)C1	REAL300018590991	1	41	0.0	-88.75	339.72	4.50	-84.25
CS(=O)(=O)N[C@H]1CC[N@@H+](CC2=CC=CN3C(C(=O)[O-])=CN=C23)C1	REAL300018590991	1	41	0.0	-89.95	346.27	2.97	-86.98
CS(=O)(=O)N[C@H]1CCN(CC2=CC=CC(C(=O)[O-])=C2Br)C1	REAL300018590992	0	37	-1.0	-54.77	329.89	2.16	-52.61
CS(=O)(=O)N[C@H]1CCN(CC2=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C2)C1	REAL300018590993	0	44	-1.0	-53.41	362.30	1.30	-52.11
CS(=O)(=O)N[C@H]1CCN(CC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)C1	REAL300018590994	0	44	-1.0	-60.44	352.35	1.02	-59.42
CS(=O)(=O)N[C@H]1CCN(CC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)C1	REAL300018590995	0	40	-1.0	-57.12	345.99	2.12	-55.00
CS(=O)(=O)N[C@H]1CC[N@H+](CC2=CC(C(=O)[O-])=CC=C2O)C1	REAL300018590996	0	39	0.0	-76.83	327.84	1.40	-75.43
CS(=O)(=O)N[C@H]1CC[N@@H+](CC2=CC(C(=O)[O-])=CC=C2O)C1	REAL300018590996	1	39	0.0	-80.22	327.96	1.63	-78.59
CS(=O)(=O)N[C@H]1CCN(CC2=CC(C(=O)[O-])=CC=C2O)C1	REAL300018590996	1	38	-1.0	-56.69	326.45	-1.17	-57.86
CS(=O)(=O)N[C@H]1CCN(CC2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300018590997	0	37	-1.0	-58.32	337.16	2.34	-55.98
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH2+]C2CCCSCC2)O1	REAL300018590998	0	44	0.0	-64.22	350.30	11.01	-53.21
O=C([O-])C1=CC=C(COC2=CC=CC=C2C[NH2+]C2CCCSCC2)C=C1	REAL300018590999	0	51	0.0	-74.95	401.53	11.73	-63.22
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]C3CCCSCC3)O2)C=C1	REAL300018591000	0	44	0.0	-84.65	351.47	10.23	-74.42
CCOC1=CC=C(C([NH2+]CC2=CC=C(C)C(F)=C2)C(=O)[O-])C=C1	REAL300018592415	0	43	0.0	-31.49	352.14	9.83	-21.66
CCOC1=CC=C(C([NH2+]C(C)CCC=C(C)C)C(=O)[O-])C=C1	REAL300018592417	0	49	0.0	-31.27	370.42	10.13	-21.14
CCOC1=CC=C(C([NH2+]C2CC(C)(C)CC(C)(C)C2)C(=O)[O-])C=C1	REAL300018592418	0	55	0.0	-32.05	395.86	10.43	-21.62
CCOC1=CC=C(C([NH2+]C(C)CCC2=CNC3=CC=CC=C23)C(=O)[O-])C=C1	REAL300018592419	0	53	0.0	-35.37	410.73	11.23	-24.14
CCOC1=CC=C(C([NH2+]CC2=CC=C(OC)C(OC)=C2Cl)C(=O)[O-])C=C1	REAL300018592420	0	48	0.0	-36.52	397.74	8.83	-27.69
CCOC1=CC=C(C(NCC2=CC=C(OC)C(OC)=C2Cl)C(=O)[O-])C=C1	REAL300018592420	1	47	-1.0	-46.30	401.67	7.80	-38.50
CCOC1=CC=C(C(NCC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])C=C1	REAL300018592421	0	46	-1.0	-47.43	393.59	10.70	-36.73
CCOC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CS3)C=C2)C(=O)[O-])C=C1	REAL300018592421	1	47	0.0	-34.05	394.11	11.78	-22.27
CCOC1=CC=C(C(NCC2=CC3=CC=CC=C3S2)C(=O)[O-])C=C1	REAL300018592422	0	42	-1.0	-52.36	365.18	9.66	-42.70
CCOC1=CC=C(C([NH2+]CC2=CC3=CC=CC=C3S2)C(=O)[O-])C=C1	REAL300018592422	1	43	0.0	-34.33	364.13	10.69	-23.64
CCOC1=CC=C(C([NH2+]CC2=CC=C(OC(C)C)C=C2)C(=O)[O-])C=C1	REAL300018592423	0	50	0.0	-32.29	394.70	9.97	-22.32
CCCCCCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OCC)C=C2)C=C1	REAL300018592424	0	62	0.0	-32.89	484.27	13.27	-19.62
CCOC1=CC=C(C([NH2+]CC(C)CC2=CC=C(C(C)(C)C)C=C2)C(=O)[O-])C=C1	REAL300018592425	0	61	0.0	-32.68	457.78	13.47	-19.21
CCOC1=CC=C(C([NH2+]CC2=CC=C(F)C(C)=C2)C(=O)[O-])C=C1	REAL300018592426	0	43	0.0	-33.19	351.53	9.81	-23.38
CCOC1=CC=C(C([NH2+]CC2=C3NC=CC3=CC=C2)C(=O)[O-])C=C1	REAL300018592427	0	44	0.0	-32.03	358.11	9.16	-22.87
CCOC1=CC=C(C(NCC2=CSC([N+](=O)[O-])=C2)C(=O)[O-])C=C1	REAL300018592428	0	38	-1.0	-42.18	346.27	7.88	-34.30
CCOC1=CC=C(C([NH2+]C2CC(C)CC(C)C2)C(=O)[O-])C=C1	REAL300018592429	0	49	0.0	-32.45	359.51	9.49	-22.96
CCOC1=CC=C(C([NH2+]CC2=CC=C(CC(C)C)C=C2)C(=O)[O-])C=C1	REAL300018592430	0	52	0.0	-30.98	406.57	11.81	-19.17
CCOC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=C(C)C=C3)=C2)C(=O)[O-])C=C1	REAL300018592431	0	53	0.0	-33.25	420.42	13.19	-20.06
CCOC1=CC=C(C([NH2+]CC2=CC(C)=CC(C)=C2)C(=O)[O-])C=C1	REAL300018592432	0	46	0.0	-30.91	368.24	10.45	-20.46
CCOC1=CC=C(C([NH2+]CC2=CC(OC)=CC=C2Br)C(=O)[O-])C=C1	REAL300018592433	0	44	0.0	-29.87	368.67	8.96	-20.91
CCOC1=CC=C(C(NCC2=CC(OC)=CC=C2Br)C(=O)[O-])C=C1	REAL300018592433	1	43	-1.0	-49.40	374.09	7.95	-41.45
CCOC1=CC=C(C([NH2+]CC2=CC=C(OC)C([N+](=O)[O-])=C2)C(=O)[O-])C=C1	REAL300018592434	0	46	0.0	-47.28	382.25	9.90	-37.38
CCOC1=CC=C(C(NCC2=CC=C(OC)C([N+](=O)[O-])=C2)C(=O)[O-])C=C1	REAL300018592434	1	45	-1.0	-53.70	381.89	8.79	-44.91
CCOC1=CC=C(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2)C(=O)[O-])C=C1	REAL300018592435	0	40	0.0	-33.04	360.21	10.17	-22.87
CCOC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=CC=C3C)=C2)C(=O)[O-])C=C1	REAL300018592436	0	53	0.0	-31.47	420.86	13.18	-18.29
CCOC1=CC=C(C([NH2+]CC2=CC=CC(OC(F)F)=C2)C(=O)[O-])C=C1	REAL300018592437	0	44	0.0	-34.12	366.00	8.74	-25.38
CCOC1=CC=C(C([NH2+]CC2=CC=C(OCC)C(OCC)=C2)C(=O)[O-])C=C1	REAL300018592438	0	54	0.0	-35.53	427.88	10.16	-25.37
CCOC1=CC=C(C([NH2+]C2CCC(C(C)C)CC2)C(=O)[O-])C=C1	REAL300018592439	0	52	0.0	-29.08	374.95	10.47	-18.61
CCOC1=CC=C(C([NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018592440	0	43	0.0	-34.41	378.63	10.58	-23.83
CCOC1=CC=C(C([NH2+]CC2=CC=C(F)C=C2Br)C(=O)[O-])C=C1	REAL300018592441	0	40	0.0	-32.38	344.30	9.63	-22.75
CCOC1=CC=C(C(NCC2=CC=C(F)C=C2Br)C(=O)[O-])C=C1	REAL300018592441	1	39	-1.0	-44.58	348.77	8.63	-35.95
CCOC1=CC=C(C([NH2+]CC2=CC=C3OC(F)(F)OC3=C2)C(=O)[O-])C=C1	REAL300018592442	0	43	0.0	-39.58	366.34	8.26	-31.32
CCOC1=CC=C(C([NH2+]CC2=CC=NC3=CC=CC=C23)C(=O)[O-])C=C1	REAL300018592443	0	45	0.0	-34.02	357.98	9.27	-24.75
CCOC1=CC=C(C([NH2+]CC2=CC=CC(OC(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018592444	0	44	0.0	-32.01	371.42	8.92	-23.09
CCOC1=CC=C(C([NH2+]CC2=CC=C(S(C)(=O)=O)C=C2)C(=O)[O-])C=C1	REAL300018592445	0	46	0.0	-40.84	387.44	6.68	-34.16
CCOC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CC=C3OC)C=C2)C(=O)[O-])C=C1	REAL300018592446	0	54	0.0	-33.73	434.96	12.22	-21.51
CCOC1=CC=C(C([NH2+]C(C)CCOCC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018592447	0	53	0.0	-33.73	413.47	10.50	-23.23
CCOC1=CC=C(C([NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)C(=O)[O-])C=C1	REAL300018592448	0	47	0.0	-35.24	385.32	11.42	-23.82
CCOC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)C(=O)[O-])C=C1	REAL300018592449	0	50	0.0	-33.82	416.36	13.06	-20.76
CCOC1=CC=C(C([NH2+]CC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)C(=O)[O-])C=C1	REAL300018592450	0	50	0.0	-33.17	415.75	13.03	-20.14
CCOC1=CC=C(C([NH2+]C(C)CCCC(C)C)C(=O)[O-])C=C1	REAL300018592451	0	51	0.0	-30.93	379.43	10.23	-20.70
CCOC1=CC=C(C(NCC2=CC=C(CC)S2)C(=O)[O-])C=C1	REAL300018592452	0	42	-1.0	-50.16	361.12	8.87	-41.29
CCOC1=CC=C(C([NH2+]CC2=CC=C(CC)S2)C(=O)[O-])C=C1	REAL300018592452	1	43	0.0	-29.23	360.35	9.85	-19.38
CCOC1=CC=C(C(NCC2=NC3=CC=CC=C3N2C)C(=O)[O-])C=C1	REAL300018592453	0	45	-1.0	-54.20	372.65	8.43	-45.77
CCOC1=CC=C(C([NH2+]CC2=CC=C3OCCC3=C2)C(=O)[O-])C=C1	REAL300018592454	0	45	0.0	-33.76	361.31	8.97	-24.79
CCOC1=CC=C(C([NH2+]CC2=CSC(Br)=C2)C(=O)[O-])C=C1	REAL300018592455	0	37	0.0	-33.97	338.40	8.84	-25.13
CCOC1=CC=C(C([NH2+]CC2=CC=C(N3CCCC3)N=C2)C(=O)[O-])C=C1	REAL300018592456	0	51	0.0	-32.73	399.34	9.03	-23.70
CCOC1=CC=C(C([NH2+]CC2=CC=CC(NS(C)(=O)=O)=C2)C(=O)[O-])C=C1	REAL300018592457	0	48	0.0	-39.94	399.01	5.85	-34.09
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CCOC1=CC=C(C(NCC2=CC=CN=C2OC)C(=O)[O-])C=C1	REAL300018592484	1	42	-1.0	-50.68	353.52	4.93	-45.75
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CCOC1=CC=C(C([NH2+]CC2=CC=CC3=C2OCCCO3)C(=O)[O-])C=C1	REAL300018592491	0	49	0.0	-36.73	386.57	9.19	-27.54
CCOC1=CC=C(C(NCC2=CC=CC3=C2OCCCO3)C(=O)[O-])C=C1	REAL300018592491	1	48	-1.0	-54.66	389.39	8.12	-46.54
CCOC1=CC=C(C([NH2+]C2CC(C3=CC=CC(Cl)=C3)C2)C(=O)[O-])C=C1	REAL300018592492	0	47	0.0	-32.97	385.57	11.37	-21.60
CCOC1=CC=C(C([NH2+]C2CC(C3=CC=CC=C3Cl)C2)C(=O)[O-])C=C1	REAL300018592493	0	47	0.0	-33.10	384.41	11.31	-21.79
CCOC1=CC=C(C([NH2+]CC2=CN=C(C3=CC=CC=C3)N=C2)C(=O)[O-])C=C1	REAL300018592494	0	48	0.0	-36.83	395.91	10.44	-26.39
CCOC1=CC=C(C(NCC2=CN=C(C3=CC=CC=C3)N=C2)C(=O)[O-])C=C1	REAL300018592494	1	47	-1.0	-46.91	395.54	9.32	-37.59
CCOC1=CC=C(C([NH2+]CC2=CN=C(N3CCOCC3)N=C2)C(=O)[O-])C=C1	REAL300018592495	0	51	0.0	-36.75	403.57	7.50	-29.25
CCOC1=CC=C(C(NCC2=CN=C(N3CCOCC3)N=C2)C(=O)[O-])C=C1	REAL300018592495	1	50	-1.0	-48.80	405.70	6.55	-42.25
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OCC)C=C2)=C1	REAL300018592496	0	50	0.0	-30.49	397.66	10.13	-20.36
CCOC1=CC=C(C([NH2+]C(C)CN2C=NC=N2)C(=O)[O-])C=C1	REAL300018592497	0	42	0.0	-38.33	334.63	9.48	-28.85
C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OCC)C=C2)C=C1	REAL300018592498	0	49	0.0	-33.96	405.38	10.71	-23.25
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CCOC1=CC=C(C([NH2+]CC2=CC=C(F)C(C3=CC=CS3)=C2)C(=O)[O-])C=C1	REAL300018592500	0	47	0.0	-33.32	403.45	11.94	-21.38
CCOC1=CC=C(C([NH2+]CC2=CC3=C(C)NN=C3N=C2)C(=O)[O-])C=C1	REAL300018592501	0	45	0.0	-45.44	369.80	7.67	-37.77
CCOC1=CC=C(C([NH2+]CC2=CN=C(C)N=C2)C(=O)[O-])C=C1	REAL300018592502	0	41	0.0	-35.39	338.23	7.14	-28.25
CCOC1=CC=C(C(NCC2=CN=C(C)N=C2)C(=O)[O-])C=C1	REAL300018592502	1	40	-1.0	-48.27	339.24	6.11	-42.16
CCOC1=CC=C(C([NH2+]CC2=CC=CC(OC3CCCC3)=C2)C(=O)[O-])C=C1	REAL300018592503	0	54	0.0	-34.32	420.83	11.36	-22.96
CCOC1=CC=C(C(NCC2=CN=C(CC)S2)C(=O)[O-])C=C1	REAL300018592504	0	41	-1.0	-45.76	354.54	6.76	-39.00
CCOC1=CC=C(C([NH2+]CC2=CN=C3C=CC=CN23)C(=O)[O-])C=C1	REAL300018592505	0	43	0.0	-32.82	351.65	9.54	-23.28
CCOC1=CC=C(C(NCC2=CN=C(N(C)C)S2)C(=O)[O-])C=C1	REAL300018592506	0	43	-1.0	-48.52	368.58	7.06	-41.46
CCOC1=CC=C(C([NH2+]CC2=CC=CC(OC(C)C)=C2)C(=O)[O-])C=C1	REAL300018592507	0	50	0.0	-32.30	394.70	9.98	-22.32
CCOC1=CC=C(C(NCC2=CSC(C3=CC=C(C)C=C3)=N2)C(=O)[O-])C=C1	REAL300018592508	0	48	-1.0	-48.36	412.47	9.55	-38.81
CCOC1=CC=C(C(NCC2=CSC(C(C)C)=N2)C(=O)[O-])C=C1	REAL300018592509	0	44	-1.0	-49.64	375.34	7.20	-42.44
CCOC1=CC=C(C(NCC2=CSC(C3CC3)=N2)C(=O)[O-])C=C1	REAL300018592510	0	42	-1.0	-55.98	364.00	7.39	-48.59
CCOC1=CC=C(C(NCC2=CSC(COC3=CC=CC=C3)=N2)C(=O)[O-])C=C1	REAL300018592511	0	49	-1.0	-51.45	424.00	8.47	-42.98
CCOC1=CC=C(C(NCC2=CSC(CC)=N2)C(=O)[O-])C=C1	REAL300018592512	0	41	-1.0	-49.64	355.61	6.64	-43.00
CCOC1=CC=C(C([NH2+]C(C)CCC2=CC=CC(F)=C2)C(=O)[O-])C=C1	REAL300018592513	0	49	0.0	-33.60	389.99	11.33	-22.27
CCOC1=CC=C(C([NH2+]C(C)CCC2=CC=CC(C)=C2)C(=O)[O-])C=C1	REAL300018592514	0	52	0.0	-32.77	403.69	11.89	-20.88
CCOC1=CC=C(C([NH2+]C(C)CCC2=CC=CC(C(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018592515	0	52	0.0	-33.27	421.02	12.22	-21.05
CCOC1=CC=C(C([NH2+]C(C)CCC2=CC=C(C)C=C2)C(=O)[O-])C=C1	REAL300018592516	0	52	0.0	-33.50	400.68	11.87	-21.63
CCOC1=CC=C(C([NH2+]C2CCC(F)(F)CC2)C(=O)[O-])C=C1	REAL300018592517	0	43	0.0	-33.06	335.98	8.65	-24.41
CCOC1=CC=C(C([NH2+]C2CCN(C(C)C3=CC=CC=C3)C2)C(=O)[O-])C=C1	REAL300018592518	0	55	0.0	-33.86	420.70	9.77	-24.09
CCOC1=CC=C(C([NH2+]C2CC[NH+](CC3CC3)CC2)C(=O)[O-])C=C1	REAL300018592519	0	53	1.0	-76.90	393.69	10.58	-66.32
CCOC1=CC=C(C(NC2CC[NH+](CC3CC3)CC2)C(=O)[O-])C=C1	REAL300018592519	1	52	0.0	-55.52	394.78	9.65	-45.87
CCOC1=CC=C(C(NCC2=CSC(C(C)(C)C)=N2)C(=O)[O-])C=C1	REAL300018592520	0	47	-1.0	-47.58	392.93	7.63	-39.95
CCOC1=CC=C(C(NCC2=CSC(C3=CSC=C3)=N2)C(=O)[O-])C=C1	REAL300018592521	0	42	-1.0	-49.54	383.46	7.88	-41.66
CCOC1=CC=C(C(NCC2=CC=C(C3=CC=CC(F)=C3)S2)C(=O)[O-])C=C1	REAL300018592522	0	46	-1.0	-49.64	401.83	11.01	-38.63
CCOC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CC(F)=C3)S2)C(=O)[O-])C=C1	REAL300018592522	1	47	0.0	-36.12	399.07	11.95	-24.17
CCOC1=CC=C(C([NH2+]C2CCN(C3=CC=C(F)C=C3F)CC2)C(=O)[O-])C=C1	REAL300018592523	0	52	0.0	-35.21	403.00	9.50	-25.71
CCOC1=CC=C(C([NH2+]CC2=CC3=NC=CN=C3C=C2)C(=O)[O-])C=C1	REAL300018592524	0	44	0.0	-39.05	362.79	7.56	-31.49
CCOC1=CC=C(C([NH2+]CC2=CN3C=C(Cl)C=CC3=N2)C(=O)[O-])C=C1	REAL300018592525	0	43	0.0	-38.06	370.44	10.17	-27.89
CCOC1=CC=C(C(NCC2=CN3C=C(Cl)C=CC3=N2)C(=O)[O-])C=C1	REAL300018592525	1	42	-1.0	-48.94	370.08	9.06	-39.88
CCOC1=CC=C(C(NCC2=CN=C(C(C)(C)C)S2)C(=O)[O-])C=C1	REAL300018592526	0	47	-1.0	-49.27	394.64	7.89	-41.38
CCOC1=CC=C(C([NH2+]C2CC[NH+](CC(C)C)CC2)C(=O)[O-])C=C1	REAL300018592527	0	55	1.0	-75.65	400.25	10.46	-65.19
CCOC1=CC=C(C(NC2CC[NH+](CC(C)C)CC2)C(=O)[O-])C=C1	REAL300018592527	1	54	0.0	-53.17	398.77	9.43	-43.74
CCOC1=CC=C(C(NCC2=C(C)SC(C)=C2)C(=O)[O-])C=C1	REAL300018592528	0	42	-1.0	-45.95	356.80	8.57	-37.38
CCOC1=CC=C(C([NH2+]CC2=C(C)SC(C)=C2)C(=O)[O-])C=C1	REAL300018592528	1	43	0.0	-29.22	353.97	9.63	-19.59
CCOC1=CC=C(C(NCC2=CC=C(C3=CC=C(C)C=C3)S2)C(=O)[O-])C=C1	REAL300018592529	0	49	-1.0	-48.70	415.47	11.53	-37.17
CCOC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=C(C)C=C3)S2)C(=O)[O-])C=C1	REAL300018592529	1	50	0.0	-34.21	415.98	12.62	-21.59
CCOC1=CC=C(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2OC)C(=O)[O-])C=C1	REAL300018592530	0	44	0.0	-30.56	387.70	9.57	-20.99
CCOC1=CC=C(C(NCC2=CC(Cl)=CC(Cl)=C2OC)C(=O)[O-])C=C1	REAL300018592530	1	43	-1.0	-46.48	388.91	8.55	-37.93
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OCC)C=C2)C=C1	REAL300018592531	0	46	0.0	-35.85	383.89	9.93	-25.92
CCOC1=CC=C(C([NH2+]CC2=CC(OC)=C(OCC)C(OC)=C2)C(=O)[O-])C=C1	REAL300018592532	0	55	0.0	-36.88	440.50	9.21	-27.67
CCOC1=CC=C(C([NH2+]C2CCN(CC3=CC=NC=C3)CC2)C(=O)[O-])C=C1	REAL300018592533	0	54	0.0	-33.98	412.86	7.94	-26.04
CCOC1=CC=C(C([NH2+]C2CC[NH+](C(C)(C)C)CC2)C(=O)[O-])C=C1	REAL300018592534	0	55	1.0	-72.55	389.42	9.71	-62.84
CCOC1=CC=C(C(NC2CC[NH+](C(C)(C)C)CC2)C(=O)[O-])C=C1	REAL300018592534	1	54	0.0	-56.28	394.04	8.98	-47.30
CCOC1=CC=C(C([NH2+]CC2=CC=C(SC)C(OC)=C2)C(=O)[O-])C=C1	REAL300018592535	0	48	0.0	-35.65	395.66	9.50	-26.15
CCOC1=CC=C(C([NH2+]CC2=CC=C(OC)C(OC(C)CC)=C2)C(=O)[O-])C=C1	REAL300018592536	0	57	0.0	-35.19	446.02	10.70	-24.49
C=C(C)COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OCC)C=C2)=CC=C1OC	REAL300018592537	0	55	0.0	-35.63	438.31	10.60	-25.03
CCOC1=CC=C(C([NH2+]C2CCN(CCN3CCOCC3)CC2)C(=O)[O-])C=C1	REAL300018592538	0	61	0.0	-34.07	446.94	5.08	-28.99
CCOCC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OCC)C=C2)=CC=C1OC	REAL300018592539	0	54	0.0	-35.26	430.32	9.38	-25.88
CCOC1=CC=C(C(NCC2=CC(C3=CC=CC=C3)=NN2)C(=O)[O-])C=C1	REAL300018592540	0	46	-1.0	-48.93	386.95	8.08	-40.85
CCOC1=CC=C(C(NCC2=NC=CN2CC)C(=O)[O-])C=C1	REAL300018592541	0	42	-1.0	-46.89	348.12	7.29	-39.60
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(OCC)C=C1	REAL300018592542	0	52	0.0	-34.81	396.50	11.62	-23.19
CCOC1=CC=C(C(NCC2=CN(C3=CC=CC=C3)N=N2)C(=O)[O-])C=C1	REAL300018592543	0	45	-1.0	-56.27	379.27	7.88	-48.39
CCOC1=CC=C(C(NCC2=NC(C3=CC=CC=C3)=CS2)C(=O)[O-])C=C1	REAL300018592544	0	45	-1.0	-53.07	389.48	8.80	-44.27
CCOC1=CC=C(C([NH2+]C(C)CCC2=CC=C(C(F)(F)F)C=C2)C(=O)[O-])C=C1	REAL300018592545	0	52	0.0	-37.40	418.23	12.21	-25.19
C=CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OCC)C=C2)C=C1Cl	REAL300018592546	0	48	0.0	-36.55	405.71	10.48	-26.07
CCOC1=CC=C(C(NCC2=CN=C(C3=CC=CC=C3)S2)C(=O)[O-])C=C1	REAL300018592547	0	45	-1.0	-47.34	390.32	9.08	-38.26
CCOC1=CC=C(C([NH2+]CC2=CC(OC)=CC3=C2OC(C)C3)C(=O)[O-])C=C1	REAL300018592548	0	52	0.0	-33.70	411.86	9.02	-24.68
CCOC1=CC=C(C(NCC2=CC(OC)=CC3=C2OC(C)C3)C(=O)[O-])C=C1	REAL300018592548	1	51	-1.0	-53.51	414.22	8.00	-45.51
CCOC1=CC=C(C(NCC2=NN(C)C3=CC=CC=C23)C(=O)[O-])C=C1	REAL300018592549	0	45	-1.0	-51.15	376.33	7.97	-43.18
CCOC1=CC=C(C([NH2+]CC2=C3C=CC=CC3=NN2)C(=O)[O-])C=C1	REAL300018592550	0	43	0.0	-35.25	351.70	7.72	-27.53
CCOC1=CC=C(C([NH2+]CC2=CC=C(N(C)C)C(F)=C2)C(=O)[O-])C=C1	REAL300018592551	0	48	0.0	-33.24	387.64	8.71	-24.53
CCOC1=CC=C(C(NCC2=NC=CN2CC(F)(F)F)C(=O)[O-])C=C1	REAL300018592552	0	42	-1.0	-46.98	363.58	7.54	-39.44
CCOC1=CC=C(C([NH2+]C2CC[NH+](C3CCCCC3C)CC2)C(=O)[O-])C=C1	REAL300018592553	0	62	1.0	-75.64	429.87	11.83	-63.81
CCOC1=CC=C(C(NC2CC[NH+](C3CCCCC3C)CC2)C(=O)[O-])C=C1	REAL300018592553	1	61	0.0	-53.68	430.06	10.90	-42.78
CCOC1=CC=C(C([NH2+]C(CC2=CC=CC(Cl)=C2)CC(C)C)C(=O)[O-])C=C1	REAL300018592554	0	55	0.0	-38.33	434.70	12.89	-25.44
CCOC1=CC=C(C([NH2+]CC2=CC=C3OC(C)(C)CC3=C2)C(=O)[O-])C=C1	REAL300018592555	0	51	0.0	-33.30	402.22	10.36	-22.94
CCOC1=CC=C(C(NCC2=CC(C)=NS2)C(=O)[O-])C=C1	REAL300018592556	0	38	-1.0	-49.85	334.35	6.53	-43.32
CCOC1=CC=C(C(NCC2=COC(C3=CC=CC=C3)=N2)C(=O)[O-])C=C1	REAL300018592557	0	45	-1.0	-48.67	383.05	6.46	-42.21
CCOC1=CC=C(C(NCC2=CSC(C3=CC=CS3)=N2)C(=O)[O-])C=C1	REAL300018592558	0	42	-1.0	-57.84	384.01	7.99	-49.85
CCOC1=CC=C(C([NH2+]C(C)CC2=CSC=C2)C(=O)[O-])C=C1	REAL300018592559	0	43	0.0	-34.48	350.31	9.36	-25.12
CCOC1=CC=C(C(NCC2=NC(C)=CS2)C(=O)[O-])C=C1	REAL300018592560	0	38	-1.0	-47.85	334.11	5.91	-41.94
CCOC1=CC=C(C([NH2+]CC2=CC(OC)=CC(C(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018592561	0	47	0.0	-33.33	393.03	9.40	-23.93
CCOC1=CC=C(C([NH2+]CC2=CC=C(Br)C=C2Cl)C(=O)[O-])C=C1	REAL300018592562	0	40	0.0	-32.90	359.85	10.22	-22.68
CCOC1=CC=C(C(NCC2=CC=C(Br)C=C2Cl)C(=O)[O-])C=C1	REAL300018592562	1	39	-1.0	-44.56	359.37	9.09	-35.47
CCOC1=CC=C(C([NH2+]CC2=CC=CN=C2C)C(=O)[O-])C=C1	REAL300018592563	0	42	0.0	-31.49	335.37	7.84	-23.65
CCOC1=CC=C(C([NH2+]C(C)CSC(C)(C)C)C(=O)[O-])C=C1	REAL300018592564	0	49	0.0	-27.22	378.78	9.85	-17.37
CCOC1=CC=C(C(NCC2=CN=C(N(C)C)N2C)C(=O)[O-])C=C1	REAL300018592565	0	47	-1.0	-50.91	386.19	7.20	-43.71
CCOC1=CC=C(C(NCC2=NC(C3=CC=CC=C3)=CN2)C(=O)[O-])C=C1	REAL300018592566	0	46	-1.0	-48.33	385.16	8.39	-39.94
CCOC1=CC=C(C([NH2+]CC2=CC=C(OCC(C)C)C=C2)C(=O)[O-])C=C1	REAL300018592567	0	53	0.0	-32.84	418.38	10.85	-21.99
CCOC1=CC=C(C([NH2+]CC2=CC=C(OCCOC)C=C2)C(=O)[O-])C=C1	REAL300018592568	0	51	0.0	-35.67	410.40	8.62	-27.05
CCOC1=CC=C(C([NH2+]C(COC)CC(C)C)C(=O)[O-])C=C1	REAL300018592569	0	49	0.0	-27.13	370.47	7.78	-19.35
CCOC1=CC=C(C([NH2+]C(CC)CC2=CC=C(Cl)C=C2Cl)C(=O)[O-])C=C1	REAL300018592570	0	49	0.0	-28.72	405.82	11.84	-16.88
CCOC1=CC=C(C([NH2+]CC2CCCC(C)(C)C2)C(=O)[O-])C=C1	REAL300018592571	0	52	0.0	-32.52	380.40	10.34	-22.18
CCOC1=CC=C(C([NH2+]CC2=CC=C(OC(F)F)C(Cl)=C2)C(=O)[O-])C=C1	REAL300018592572	0	44	0.0	-36.03	380.71	9.25	-26.78
CCOC1=CC=C(C([NH2+]CC2=CC=C(N(C)C)C=C2C)C(=O)[O-])C=C1	REAL300018592573	0	51	0.0	-30.03	390.72	10.08	-19.95
CCOC1=CC=C(C([NH2+]CC2=CC=C3CCCC3=C2)C(=O)[O-])C=C1	REAL300018592574	0	47	0.0	-31.54	370.94	11.03	-20.51
CCOC1=CC=C(C([NH2+]C(C)CC2=CC=CC=C2C)C(=O)[O-])C=C1	REAL300018592575	0	49	0.0	-34.38	376.12	10.87	-23.51
CCOC1=CC=C(C([NH2+]C(C)CC2=CC=CC(C)=C2)C(=O)[O-])C=C1	REAL300018592576	0	49	0.0	-34.44	381.57	11.09	-23.35
CCOC1=CC=C(C([NH2+]CC2=CC3=C(C=C2OC)OCO3)C(=O)[O-])C=C1	REAL300018592577	0	47	0.0	-32.18	380.89	7.17	-25.01
CCOC1=CC=C(C(NCC2=CC3=C(C=C2OC)OCO3)C(=O)[O-])C=C1	REAL300018592577	1	46	-1.0	-49.70	380.73	6.03	-43.67
CCOC1=CC=C(C([NH2+]CC2=CC(OC)=C(OC)C=C2Cl)C(=O)[O-])C=C1	REAL300018592578	0	48	0.0	-28.90	395.97	8.81	-20.09
CCOC1=CC=C(C(NCC2=CC(OC)=C(OC)C=C2Cl)C(=O)[O-])C=C1	REAL300018592578	1	47	-1.0	-47.32	393.76	7.65	-39.67
CCOC1=CC=C(C(NCC2=C(OC)C=CS2)C(=O)[O-])C=C1	REAL300018592579	0	40	-1.0	-50.68	346.48	6.46	-44.22
CCOC1=CC=C(C([NH2+]CC2=CC=CC(OCC(C)C)=C2)C(=O)[O-])C=C1	REAL300018592580	0	53	0.0	-34.11	419.71	10.88	-23.23
CCOC1=CC=C(C([NH2+]CC2=CC=C(F)C3=CC=CC=C23)C(=O)[O-])C=C1	REAL300018592581	0	46	0.0	-32.90	369.89	11.24	-21.66
CCOC1=CC=C(C([NH2+]CC2=CC=C(OC)C(CN3C=CC=N3)=C2)C(=O)[O-])C=C1	REAL300018592582	0	54	0.0	-35.32	437.02	10.10	-25.22
CCOC1=CC=C(C([NH2+]CCC2CCOCC2)C(=O)[O-])C=C1	REAL300018592583	0	47	0.0	-34.39	358.24	7.64	-26.75
CCOC1=CC=C(C([NH2+]CC2CCSCC2)C(=O)[O-])C=C1	REAL300018592584	0	44	0.0	-34.22	347.33	9.20	-25.02
CCOC1=CC=C(C([NH2+]CC2CCCCCC2)C(=O)[O-])C=C1	REAL300018592585	0	49	0.0	-31.52	358.93	9.94	-21.58
CCOC1=CC=C(C([NH2+]CC2=CC=CC3=C2OC(C)(C)C3)C(=O)[O-])C=C1	REAL300018592586	0	51	0.0	-27.93	403.98	10.37	-17.56
CCOC1=CC=C(C(NCC2=CC=CC3=C2OC(C)(C)C3)C(=O)[O-])C=C1	REAL300018592586	1	50	-1.0	-54.11	404.85	9.39	-44.72
CCOC1=CC=C(C(NCC2=NC3=C(CCCC3)S2)C(=O)[O-])C=C1	REAL300018592587	0	45	-1.0	-46.97	373.82	7.78	-39.19
CCOC1=CC=C(C(NCC2=CC=NC=C2Br)C(=O)[O-])C=C1	REAL300018592588	0	38	-1.0	-43.40	339.87	6.85	-36.55
CCOC1=CC=C(C([NH2+]CC2=CC=NC=C2Br)C(=O)[O-])C=C1	REAL300018592588	1	39	0.0	-32.22	332.38	7.82	-24.40
CCOC1=CC=C(C([NH2+]CC2=CC=NC=C2Cl)C(=O)[O-])C=C1	REAL300018592589	0	39	0.0	-33.02	330.33	7.77	-25.25
CCOC1=CC=C(C(NCC2=CC=NC=C2Cl)C(=O)[O-])C=C1	REAL300018592589	1	38	-1.0	-43.58	335.98	6.71	-36.87
CCOC1=CC=C(C([NH2+]CC2=CC(F)=CC(Br)=C2)C(=O)[O-])C=C1	REAL300018592590	0	40	0.0	-33.61	354.45	9.84	-23.77
CCOC1=CC=C(C(NCC2=NN(C)C(C)=C2)C(=O)[O-])C=C1	REAL300018592591	0	42	-1.0	-51.58	348.74	6.21	-45.37
CCOC1=CC=C(C([NH2+]C(C)CC2=CC=C(F)C=C2Cl)C(=O)[O-])C=C1	REAL300018592592	0	46	0.0	-39.35	382.21	10.95	-28.40
CCOC1=CC=C(C([NH2+]CC2=CN=C(CC)N=C2)C(=O)[O-])C=C1	REAL300018592593	0	44	0.0	-35.33	359.70	7.74	-27.59
CCOC1=CC=C(C(NCC2=CN=C(CC)N=C2)C(=O)[O-])C=C1	REAL300018592593	1	43	-1.0	-44.44	359.18	6.67	-37.77
CCOC1=CC=C(C([NH2+]CC2=CC=CC(N3C=CC=N3)=C2)C(=O)[O-])C=C1	REAL300018592594	0	47	0.0	-40.20	383.78	10.32	-29.88
CCOC1=CC=C(C(NCC2=CN=CN2CC)C(=O)[O-])C=C1	REAL300018592595	0	42	-1.0	-45.90	342.72	8.18	-37.72
CCOC1=CC=C(C(NCC2=CN=C(C)N2C)C(=O)[O-])C=C1	REAL300018592596	0	42	-1.0	-53.68	348.11	7.12	-46.56
CCOC1=CC=C(C([NH2+]CC2=CC3=CC=NC=C3C=C2)C(=O)[O-])C=C1	REAL300018592597	0	45	0.0	-35.05	365.81	9.58	-25.47
CCOC1=CC=C(C(NCC2=CC(C)=C(Br)S2)C(=O)[O-])C=C1	REAL300018592598	0	39	-1.0	-46.17	359.31	8.54	-37.63
CCOC1=CC=C(C([NH2+]CC2=CC(C)=C(Br)S2)C(=O)[O-])C=C1	REAL300018592598	1	40	0.0	-29.74	356.93	9.56	-20.18
CCOC1=CC=C(C(NCC2=CN=C3CCCN23)C(=O)[O-])C=C1	REAL300018592599	0	43	-1.0	-51.43	352.25	7.67	-43.76
CCOC1=CC=C(C([NH2+]C2CCN(S(C)(=O)=O)CC2)C(=O)[O-])C=C1	REAL300018592600	0	48	0.0	-45.11	378.45	4.90	-40.21
CCOC1=CC=C(C([NH2+]CC2=CC=C(F)C=N2)C(=O)[O-])C=C1	REAL300018592601	0	39	0.0	-36.95	328.11	7.41	-29.54
CCOC1=CC=C(C(NCC2=CC=C(F)C=N2)C(=O)[O-])C=C1	REAL300018592601	1	38	-1.0	-44.25	327.76	6.30	-37.95
CCOC1=CC=C(C(NCC2=C(C)N=CS2)C(=O)[O-])C=C1	REAL300018592602	0	38	-1.0	-48.37	331.75	5.93	-42.44
CCOC1=CC=C(C([NH2+]CC2=CC(F)=CC(OC)=C2)C(=O)[O-])C=C1	REAL300018592603	0	44	0.0	-33.62	362.65	8.52	-25.10
CCOC1=CC=C(C([NH2+]C(C)CC2=CN=CC=N2)C(=O)[O-])C=C1	REAL300018592604	0	44	0.0	-34.58	347.85	7.46	-27.12
CCOC1=CC=C(C([NH2+]CC2=CN=C(C(C)(C)C)N=C2)C(=O)[O-])C=C1	REAL300018592605	0	50	0.0	-34.58	397.05	9.08	-25.50
CCOC1=CC=C(C(NCC2=CN=C(C(C)(C)C)N=C2)C(=O)[O-])C=C1	REAL300018592605	1	49	-1.0	-48.37	399.42	8.07	-40.30
CCOC1=CC=C(C([NH2+]C2CCN(C3=CC=CC=C3OC)CC2)C(=O)[O-])C=C1	REAL300018592606	0	56	0.0	-33.77	422.53	9.04	-24.73
CCOC1=CC=C(C([NH2+]CC2=CC=C(C)C=C2Cl)C(=O)[O-])C=C1	REAL300018592607	0	43	0.0	-31.72	359.98	10.27	-21.45
CCOC1=CC=C(C(NCC2=CC=C(C)C=C2Cl)C(=O)[O-])C=C1	REAL300018592607	1	42	-1.0	-48.77	360.68	9.14	-39.63
CCOC1=CC=C(C([NH2+]CC2=CC=C([N+](=O)[O-])C(Cl)=C2)C(=O)[O-])C=C1	REAL300018592608	0	42	0.0	-39.20	365.48	10.15	-29.05
CCOC1=CC=C(C(NCC2=CC=C([N+](=O)[O-])C(Cl)=C2)C(=O)[O-])C=C1	REAL300018592608	1	41	-1.0	-44.10	367.03	9.09	-35.01
CCOC1=CC=C(C([NH2+]CCC2=CC=CC(Cl)=C2)C(=O)[O-])C=C1	REAL300018592609	0	43	0.0	-35.78	363.66	10.41	-25.37
CCOC1=CC=C(C([NH2+]CC2=CC=C(OC3=CC=CN=C3)C(C)=C2)C(=O)[O-])C=C1	REAL300018592610	0	53	0.0	-36.26	429.88	10.87	-25.39
CCOC1=CC=C(C(NCC2=CN=C(C3=CC=C(C)C=C3)S2)C(=O)[O-])C=C1	REAL300018592611	0	48	-1.0	-47.65	412.78	9.74	-37.91
CCOC1=CC=C(C([NH2+]CC2=CN=C(C3=CC=C(C)C=C3)S2)C(=O)[O-])C=C1	REAL300018592611	1	49	0.0	-32.53	413.18	10.87	-21.66
CCOC1=CC=C(C([NH2+]CC2=CC(Cl)=CC3=CC=CN=C32)C(=O)[O-])C=C1	REAL300018592612	0	45	0.0	-29.13	383.20	10.20	-18.93
CCOC1=CC=C(C([NH2+]CC2=C(Cl)C=CC3=CC=CN=C32)C(=O)[O-])C=C1	REAL300018592613	0	45	0.0	-30.47	379.17	10.05	-20.42
CCOC1=CC=C(C(NCC2=C(Cl)C=CC3=CC=CN=C32)C(=O)[O-])C=C1	REAL300018592613	1	44	-1.0	-55.47	380.12	8.96	-46.51
CCOC1=CC=C(C([NH2+]CC2=CC=C(S(C)=O)C=C2)C(=O)[O-])C=C1	REAL300018592614	0	45	0.0	-46.59	378.95	7.75	-38.84
CCOC1=CC=C(C([NH2+]CC2=CC=C([N+](=O)[O-])C=C2Cl)C(=O)[O-])C=C1	REAL300018592615	0	42	0.0	-38.61	364.14	10.18	-28.43
CCOC1=CC=C(C(NCC2=CC=C([N+](=O)[O-])C=C2Cl)C(=O)[O-])C=C1	REAL300018592615	1	41	-1.0	-44.33	367.73	9.30	-35.03
CCOC1=CC=C(C(NCC2=CC=C(C3=C(F)C=CC=C3F)O2)C(=O)[O-])C=C1	REAL300018592616	0	46	-1.0	-58.91	402.51	10.18	-48.73
CCOC1=CC=C(C(NCC2=CC=C(C3=CC=C(F)C=C3C)O2)C(=O)[O-])C=C1	REAL300018592617	0	49	-1.0	-48.09	415.01	10.75	-37.34
CCOC1=CC=C(C(NCC2=CC=C(C3=CC=C(CC)C=C3)O2)C(=O)[O-])C=C1	REAL300018592618	0	52	-1.0	-49.92	430.95	11.43	-38.49
CCOC1=CC=C(C([NH2+]C2CCOC(CC)C2)C(=O)[O-])C=C1	REAL300018592619	0	47	0.0	-32.49	358.58	7.74	-24.75
CCOC1=CC=C(C([NH2+]C2CCOC(C(C)C)C2)C(=O)[O-])C=C1	REAL300018592620	0	50	0.0	-32.23	375.77	8.27	-23.96
CCOC1=CC=C(C([NH2+]CC2=CC=C3CCCCC3=C2)C(=O)[O-])C=C1	REAL300018592621	0	50	0.0	-31.23	389.44	11.65	-19.58
CCOC1=CC=C(C([NH2+]C2CCC(C3CCCCC3)CC2)C(=O)[O-])C=C1	REAL300018592622	0	59	0.0	-29.10	415.96	12.34	-16.76
CCOC1=CC=C(C([NH2+]C(C)CC(C)CC(C)C)C(=O)[O-])C=C1	REAL300018592623	0	54	0.0	-32.59	396.76	10.47	-22.12
CCOC1=CC=C(C([NH2+]CC(C)C2=CC=C(C)C=C2)C(=O)[O-])C=C1	REAL300018592624	0	49	0.0	-34.58	384.15	11.14	-23.44
CCOC1=CC=C(C([NH2+]CC2=CC=C(OC)C(C(C)(C)C)=C2)C(=O)[O-])C=C1	REAL300018592625	0	56	0.0	-32.33	426.09	11.11	-21.22
CCOC1=CC=C(C(NCC2=CC=C(COC)O2)C(=O)[O-])C=C1	REAL300018592626	0	43	-1.0	-47.38	362.69	6.05	-41.33
CCOC1=CC=C(C([NH2+]CC2=CC=CC(OC(C)(C)C)=C2)C(=O)[O-])C=C1	REAL300018592627	0	53	0.0	-34.47	407.15	10.30	-24.17
CCOC1=CC=C(C([NH2+]CC(C)C2CCCCC2)C(=O)[O-])C=C1	REAL300018592628	0	52	0.0	-32.64	382.60	10.58	-22.06
CCOC1=CC=C(C([NH2+]CC2=CC=C(S(N)(=O)=O)C=C2)C(=O)[O-])C=C1	REAL300018592629	0	45	0.0	-40.19	379.66	4.08	-36.11
CCOC1=CC=C(C([NH2+]C2CCC3=CC=CC(Cl)=C3C2)C(=O)[O-])C=C1	REAL300018592630	0	47	0.0	-34.51	376.74	11.07	-23.44
CCOC1=CC=C(C([NH2+]CC2=CC=C(OCC)C=C2C)C(=O)[O-])C=C1	REAL300018592631	0	50	0.0	-31.48	389.56	9.90	-21.58
CCOC1=CC=C(C([NH2+]CC2=CC=C(C)C=C2OC)C(=O)[O-])C=C1	REAL300018592632	0	47	0.0	-32.17	376.31	9.18	-22.99
CCOC1=CC=C(C([NH2+]CC2=CC(Cl)=CC(Cl)=C2N)C(=O)[O-])C=C1	REAL300018592633	0	42	0.0	-28.99	363.53	8.32	-20.67
CCOC1=CC=C(C(NCC2=CC(Cl)=CC(Cl)=C2N)C(=O)[O-])C=C1	REAL300018592633	1	41	-1.0	-46.75	369.65	7.22	-39.53
CCOC1=CC=C(C([NH2+]C2CCC(C3=CC=C(F)C=C3)C2)C(=O)[O-])C=C1	REAL300018592634	0	50	0.0	-34.98	391.63	11.47	-23.51
CCOC1=CC=C(C(NCC2=C(C)N=C(C)O2)C(=O)[O-])C=C1	REAL300018592635	0	41	-1.0	-48.21	343.35	4.19	-44.02
CCOC1=CC=C(C(NCC2=CC(COC)=CS2)C(=O)[O-])C=C1	REAL300018592636	0	43	-1.0	-47.33	371.90	6.87	-40.46
CCOC1=CC=C(C([NH2+]CC2=CC(COC)=CS2)C(=O)[O-])C=C1	REAL300018592636	1	44	0.0	-33.04	372.26	7.99	-25.05
CCCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(OCC)C=C2)S1	REAL300018592637	0	45	-1.0	-48.63	382.66	9.61	-39.02
CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OCC)C=C2)S1	REAL300018592637	1	46	0.0	-28.83	380.53	10.60	-18.23
CCOC1=CC=C(C(NCC2=CC=C(C)C=N2)C(=O)[O-])C=C1	REAL300018592638	0	41	-1.0	-48.38	342.80	6.88	-41.50
CCOC1=CC=C(C(NCC2=NC=CN2C(C)C)C(=O)[O-])C=C1	REAL300018592639	0	45	-1.0	-47.25	367.24	7.85	-39.40
CCOC1=CC=C(C([NH2+]CC2=CC=CC([N+](=O)[O-])=C2C)C(=O)[O-])C=C1	REAL300018592640	0	45	0.0	-34.62	364.37	10.28	-24.34
CCOC1=CC=C(C([NH2+]CC2=CC=C(Br)C(C)=C2)C(=O)[O-])C=C1	REAL300018592641	0	43	0.0	-32.36	364.31	10.29	-22.07
CCOC1=CC=C(C([NH2+]CC2=CC=C(Cl)C(OC)=C2)C(=O)[O-])C=C1	REAL300018592642	0	44	0.0	-34.65	370.96	8.97	-25.68
CCOC1=CC=C(C(NCC2=CSC(C)=C2)C(=O)[O-])C=C1	REAL300018592643	0	39	-1.0	-45.98	338.08	7.83	-38.15
CCOC1=CC=C(C([NH2+]CC2=CSC(C)=C2)C(=O)[O-])C=C1	REAL300018592643	1	40	0.0	-31.10	338.59	8.92	-22.18
CCOC1=CC=C(C([NH2+]CC2=C3OC=CC3=CC=C2)C(=O)[O-])C=C1	REAL300018592644	0	43	0.0	-35.47	354.09	9.48	-25.99
CCOC1=CC=C(C(NCC2=NN(C3=CC=CC=C3)C=C2)C(=O)[O-])C=C1	REAL300018592645	0	46	-1.0	-60.62	386.66	9.25	-51.37
CCOC1=CC=C(C(NCC2=CN=C(C(F)(F)F)S2)C(=O)[O-])C=C1	REAL300018592646	0	38	-1.0	-41.37	351.36	6.46	-34.91
CCOC1=CC=C(C([NH2+]CC2=CN(C)N=C2CC)C(=O)[O-])C=C1	REAL300018592647	0	46	0.0	-35.00	370.66	8.27	-26.73
CCOC1=CC=C(C(NCC2=CN(C)N=C2CC)C(=O)[O-])C=C1	REAL300018592647	1	45	-1.0	-50.08	371.73	7.29	-42.79
CCOC1=CC=C(C(NCC2=NN3CCCCC3=C2)C(=O)[O-])C=C1	REAL300018592648	0	46	-1.0	-53.91	372.17	7.50	-46.41
CCOC1=CC=C(C([NH2+]CC2=CC=CC(CC)=C2)C(=O)[O-])C=C1	REAL300018592649	0	46	0.0	-31.22	368.31	10.56	-20.66
CCOC1=CC=C(C(NCC2=CN=C(OC)S2)C(=O)[O-])C=C1	REAL300018592650	0	39	-1.0	-44.67	342.81	3.66	-41.01
CCOC1=CC=C(C([NH2+]C2CC3=CC=C(Cl)C=C3C2)C(=O)[O-])C=C1	REAL300018592651	0	44	0.0	-34.68	365.28	10.74	-23.94
CCOC1=CC=C(C(NCC2=NC=CN=C2C)C(=O)[O-])C=C1	REAL300018592652	0	40	-1.0	-46.65	333.33	4.86	-41.79
CCOC1=CC=C(C([NH2+]C2CCC3(CC3)CC2)C(=O)[O-])C=C1	REAL300018592653	0	47	0.0	-32.11	356.29	9.82	-22.29
CCOC1=CC=C(C(NCC2=CC3=C(C=N2)OCCO3)C(=O)[O-])C=C1	REAL300018592654	0	44	-1.0	-49.27	365.65	5.43	-43.84
CCOC1=CC=C(C([NH2+]CC2=CN=C3C=CC(Cl)=CN23)C(=O)[O-])C=C1	REAL300018592655	0	43	0.0	-32.81	368.37	10.04	-22.77
CCOC1=CC=C(C([NH2+]C2C[C@@H]3CC[C@@H](C3)C2)C(=O)[O-])C=C1	REAL300018592656	0	47	0.0	-28.20	328.80	10.02	-18.18
CCOC1=CC=C(C([NH2+]CC2=CN=C3C(C)=CC=CN23)C(=O)[O-])C=C1	REAL300018592657	0	46	0.0	-32.68	373.10	10.13	-22.55
CCOC1=CC=C(C(NCC2=NC=NN2CC)C(=O)[O-])C=C1	REAL300018592658	0	41	-1.0	-43.52	344.60	7.29	-36.23
CCOC1=CC=C(C([NH2+]CC2=CN=C(Cl)N2C)C(=O)[O-])C=C1	REAL300018592659	0	40	0.0	-35.57	341.77	8.00	-27.57
CCOC1=CC=C(C(NCC2=CN=C(Cl)N2C)C(=O)[O-])C=C1	REAL300018592659	1	39	-1.0	-48.57	343.90	7.03	-41.54
CCOC1=CC=C(C([NH2+]CC2=CN=C(Br)N2C)C(=O)[O-])C=C1	REAL300018592660	0	40	0.0	-35.54	346.06	8.03	-27.51
CCOC1=CC=C(C(NCC2=CN=C(Br)N2C)C(=O)[O-])C=C1	REAL300018592660	1	39	-1.0	-48.93	348.20	7.05	-41.88
CCOC1=CC=C(C(NCC2=CN(C3=CC=C(F)C=C3)N=N2)C(=O)[O-])C=C1	REAL300018592661	0	45	-1.0	-46.77	385.70	7.94	-38.83
CCOC1=CC=C(C([NH2+]CC2=CC(C(F)(F)F)=NN2)C(=O)[O-])C=C1	REAL300018592662	0	40	0.0	-37.10	347.82	6.49	-30.61
CCOC1=CC=C(C(NCC2=CC(C(F)(F)F)=NN2)C(=O)[O-])C=C1	REAL300018592662	1	39	-1.0	-43.85	348.62	5.50	-38.35
CCOC1=CC=C(C(NCC2=NC=C(C)N2C)C(=O)[O-])C=C1	REAL300018592663	0	42	-1.0	-47.07	346.68	6.89	-40.18
CCOC1=CC=C(C([NH2+]CC2=CC3=C(F)C=CC=C3N2)C(=O)[O-])C=C1	REAL300018592664	0	44	0.0	-37.22	365.12	9.18	-28.04
CCOC1=CC=C(C([NH2+]CC2=CC3=CC=C(F)C=C3N2)C(=O)[O-])C=C1	REAL300018592665	0	44	0.0	-34.14	363.73	9.15	-24.99
CCOC1=CC=C(C(NCC2=CC=CC(OCC)=N2)C(=O)[O-])C=C1	REAL300018592666	0	45	-1.0	-55.49	375.49	5.74	-49.75
CCOC1=CC=C(C([NH2+]CC2=CC=CC(Cl)=C2C)C(=O)[O-])C=C1	REAL300018592667	0	43	0.0	-29.67	354.28	10.18	-19.49
CCOC1=CC=C(C(NCC2=CC3=CC=NC=C3S2)C(=O)[O-])C=C1	REAL300018592668	0	41	-1.0	-46.72	358.50	7.80	-38.92
CCOC1=CC=C(C([NH2+]CC2=CC3=CC=NC=C3S2)C(=O)[O-])C=C1	REAL300018592668	1	42	0.0	-36.21	357.55	8.87	-27.34
CCOC1=CC=C(C([NH2+]CC2=CN=C3C=CC=C(C)N23)C(=O)[O-])C=C1	REAL300018592669	0	46	0.0	-34.87	364.11	9.97	-24.90
CCOC1=CC=C(C([NH2+]C(C)CCC2=NNC3=CC=CC=C32)C(=O)[O-])C=C1	REAL300018592670	0	52	0.0	-37.69	406.35	9.81	-27.88
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(OCC)C=C1	REAL300018592671	0	52	0.0	-31.47	396.18	11.05	-20.42
C=CCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(OCC)C=C1	REAL300018592672	0	49	0.0	-31.50	375.34	10.31	-21.19
CCOC1=CC=C(C([NH2+]CC2=CC(C)=CC(Cl)=C2)C(=O)[O-])C=C1	REAL300018592673	0	43	0.0	-33.72	364.88	10.32	-23.40
CCOC1=CC=C(C([NH2+]CC2=CC=C(COC)C=C2)C(=O)[O-])C=C1	REAL300018592674	0	47	0.0	-33.12	380.48	8.86	-24.26
CCOC1=CC=C(C([NH2+]C(COC)CC(C)(C)C)C(=O)[O-])C=C1	REAL300018592675	0	52	0.0	-26.08	381.71	8.52	-17.56
CCOC1=CC=C(C([NH2+]CC2=CC3=CC=CC(F)=C3N=C2)C(=O)[O-])C=C1	REAL300018592676	0	45	0.0	-42.04	372.84	9.56	-32.48
CCOC1=CC=C(C([NH2+]CC2=CC3=CC=CN=C3C(C)=C2)C(=O)[O-])C=C1	REAL300018592677	0	48	0.0	-34.97	387.99	10.34	-24.63
CCOC1=CC=C(C([NH2+]C2CCCC(C(C)C)C2)C(=O)[O-])C=C1	REAL300018592678	0	52	0.0	-32.66	381.42	10.25	-22.41
CCOC1=CC=C(C(NCC2=C(C)N=NS2)C(=O)[O-])C=C1	REAL300018592679	0	37	-1.0	-45.96	326.96	5.27	-40.69
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OCC)C=C2)C=C1C	REAL300018592680	0	53	0.0	-32.55	417.74	10.88	-21.67
CCOC1=CC=C(C(NCC2=NC=C(C)C(OC)=C2C)C(=O)[O-])C=C1	REAL300018592681	0	48	-1.0	-54.99	390.29	6.91	-48.08
CCOC1=CC=C(C([NH2+]CC2=CC3=CC=CC=C3C=C2OC)C(=O)[O-])C=C1	REAL300018592682	0	50	0.0	-29.30	400.56	10.80	-18.50
CCOC1=CC=C(C([NH2+]C2CCCC(CC)C2)C(=O)[O-])C=C1	REAL300018592683	0	49	0.0	-32.47	363.94	9.78	-22.69
CCOC1=CC=C(C(NCC2=CC=C(S(C)(=O)=O)S2)C(=O)[O-])C=C1	REAL300018592684	0	42	-1.0	-53.63	379.31	4.76	-48.87
CCOC1=CC=C(C([NH2+]CC2=CC=CC(F)=C2N)C(=O)[O-])C=C1	REAL300018592685	0	42	0.0	-31.33	339.95	7.36	-23.97
CCOC1=CC=C(C([NH2+]C2CCN(CC3=CC=CC=C3)C(C)C2)C(=O)[O-])C=C1	REAL300018592686	0	58	0.0	-32.44	435.81	10.33	-22.11
CCOC1=CC=C(C([NH2+]C2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])C=C1	REAL300018592686	1	59	1.0	-81.42	426.81	11.88	-69.54
CCOC1=CC=C(C([NH2+]C2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])C=C1	REAL300018592686	1	59	1.0	-75.44	437.86	12.45	-62.99
CCOC1=CC=C(C(NC2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])C=C1	REAL300018592686	1	58	0.0	-53.67	436.55	11.97	-41.70
CCOC1=CC=C(C(NC2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C(=O)[O-])C=C1	REAL300018592686	1	58	0.0	-56.98	436.85	11.45	-45.53
CCOC1=CC=C(C([NH2+]CC2=CC=C(C(F)F)C=C2)C(=O)[O-])C=C1	REAL300018592687	0	43	0.0	-36.43	360.91	10.09	-26.34
CCOC1=CC=C(C(NCC2=CC3=CC(Cl)=CN=C3O2)C(=O)[O-])C=C1	REAL300018592688	0	41	-1.0	-46.63	366.99	6.14	-40.49
CCOC1=CC=C(C([NH2+]CC2=CC=CC3=C2CCC3)C(=O)[O-])C=C1	REAL300018592689	0	47	0.0	-30.04	369.65	10.95	-19.09
CCOC1=CC=C(C(NCC2=NC(Cl)=CS2)C(=O)[O-])C=C1	REAL300018592690	0	35	-1.0	-44.98	329.29	5.74	-39.24
CCOC1=CC=C(C(NCC2=CC(OC)=NS2)C(=O)[O-])C=C1	REAL300018592691	0	39	-1.0	-46.96	345.11	4.03	-42.93
CCOC1=CC=C(C(NCC2=NC=CC3=CC=CC=C32)C(=O)[O-])C=C1	REAL300018592692	0	44	-1.0	-52.86	365.50	8.43	-44.43
CCOC1=CC=C(C([NH2+]CC2=C(C)N(C)N=C2)C(=O)[O-])C=C1	REAL300018592693	0	43	0.0	-31.67	344.13	7.36	-24.31
CCOC1=CC=C(C([NH2+]CC2=CC=C(N(CC)CC)C(F)=C2)C(=O)[O-])C=C1	REAL300018592694	0	54	0.0	-36.05	425.89	10.30	-25.75
CCOC1=CC=C(C([NH2+]CC2=CC(OC)=C(OC)C=C2SC)C(=O)[O-])C=C1	REAL300018592695	0	52	0.0	-32.99	416.93	9.18	-23.81
CCOC1=CC=C(C([NH2+]C2CCN(C3=CC=C(N(C)C)C=C3)CC2)C(=O)[O-])C=C1	REAL300018592696	0	60	0.0	-34.11	443.65	9.78	-24.33
CCOC1=CC=C(C([NH2+]C(C)CCC2=CC=CC=C2[N+](=O)[O-])C(=O)[O-])C=C1	REAL300018592697	0	51	0.0	-31.07	402.34	11.69	-19.38
CCOC1=CC=C(C([NH2+]C2CC3CCC(C3)C2)C(=O)[O-])C=C1	REAL300018592698	0	47	0.0	-28.34	329.27	10.02	-18.32
CCOC1=CC=C(C([NH2+]C2CC(C)CC(C3=CC=CC=C3)C2)C(=O)[O-])C=C1	REAL300018592699	0	56	0.0	-29.00	402.30	12.50	-16.50
CCOC1=CC=C(C(NCC2=CN=C(C3CC3)O2)C(=O)[O-])C=C1	REAL300018592700	0	42	-1.0	-46.08	354.95	5.39	-40.69
CCOC1=CC=C(C([NH2+]C2CC(C(C)(C)C)C2)C(=O)[O-])C=C1	REAL300018592701	0	49	0.0	-31.81	365.76	9.59	-22.22
CCOC1=CC=C(C(NCC2=NC3=CC=C(F)C=C3S2)C(=O)[O-])C=C1	REAL300018592702	0	41	-1.0	-47.88	364.32	7.59	-40.29
CCOC1=CC=C(C([NH2+]CC2=CC3=CC=CC=C3C(OC)=C2)C(=O)[O-])C=C1	REAL300018592703	0	50	0.0	-34.17	399.90	10.73	-23.44
CCOC1=CC=C(C([NH2+]CC2=CN=CC(OCC)=C2)C(=O)[O-])C=C1	REAL300018592704	0	46	0.0	-33.82	373.03	7.56	-26.26
CCOC1=CC=C(C(NCC2=CN=CC(OCC)=C2)C(=O)[O-])C=C1	REAL300018592704	1	45	-1.0	-47.08	372.51	6.48	-40.60
CCOC1=CC=C(C([NH2+]CC2=CC(F)=CC(OCC)=C2)C(=O)[O-])C=C1	REAL300018592705	0	47	0.0	-33.45	384.52	9.45	-24.00
CCOC1=CC=C(C([NH2+]CC(C)C2=CC=C(OC)C=C2)C(=O)[O-])C=C1	REAL300018592706	0	50	0.0	-36.61	392.24	9.73	-26.88
CCOC1=CC=C(C(NCC2=CC(C3CC3)=NN2C)C(=O)[O-])C=C1	REAL300018592707	0	46	-1.0	-44.44	378.55	7.73	-36.71
CCOC1=CC=C(C([NH2+]C2CC[N@@H+]3CCCC3C2)C(=O)[O-])C=C1	REAL300018592708	0	50	1.0	-76.09	359.49	9.59	-66.50
CCOC1=CC=C(C([NH2+]C2CC[N@H+]3CCCC3C2)C(=O)[O-])C=C1	REAL300018592708	1	50	1.0	-76.96	360.91	9.62	-67.34
CCOC1=CC=C(C(NC2CC[N@@H+]3CCCC3C2)C(=O)[O-])C=C1	REAL300018592708	1	49	0.0	-52.40	364.70	8.43	-43.97
CCOC1=CC=C(C(NC2CC[N@H+]3CCCC3C2)C(=O)[O-])C=C1	REAL300018592708	1	49	0.0	-54.96	369.02	8.56	-46.40
CCOC1=CC=C(C([NH2+]C2CCC3(CCCCC3)CC2)C(=O)[O-])C=C1	REAL300018592709	0	56	0.0	-32.65	394.08	11.01	-21.64
CCOC1=CC=C(C([NH2+]C(C)C(C)C2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018592710	0	49	0.0	-32.37	372.67	10.72	-21.65
CCOC1=CC=C(C([NH2+]C2CC3=C(C2)C2=CC=CC=C2N3)C(=O)[O-])C=C1	REAL300018592711	0	48	0.0	-34.90	379.71	10.18	-24.72
CCOC1=CC=C(C([NH2+]CC2=CC=CC3=C(OC)C=CC=C23)C(=O)[O-])C=C1	REAL300018592712	0	50	0.0	-32.59	390.71	10.51	-22.08
CCOC1=CC=C(C(NCC2=CC=NN2CC2CC2)C(=O)[O-])C=C1	REAL300018592713	0	46	-1.0	-44.84	381.32	8.11	-36.73
CCOC1=CC=C(C([NH2+]C(C)CCC2=CC=CN=C2)C(=O)[O-])C=C1	REAL300018592714	0	48	0.0	-37.03	374.11	9.41	-27.62
CCOC1=CC=C(C([NH2+]CC2=CC=CC(C(C)C)=C2)C(=O)[O-])C=C1	REAL300018592715	0	49	0.0	-31.44	386.97	11.08	-20.36
CCOC1=CC=C(C(NCC2=CC=C(S(N)(=O)=O)O2)C(=O)[O-])C=C1	REAL300018592716	0	41	-1.0	-58.62	364.89	1.32	-57.30
CCOC1=CC=C(C([NH2+]C2CC=C(C3=CC=C(F)C=C3)CC2)C(=O)[O-])C=C1	REAL300018592717	0	51	0.0	-35.84	404.05	12.15	-23.69
CCOC1=CC=C(C([NH2+]C2CCC3(CCOCC3)CC2)C(=O)[O-])C=C1	REAL300018592718	0	54	0.0	-34.16	384.85	8.64	-25.52
CCOC1=CC=C(C([NH2+]CC2=CN=CC(OC)=C2C)C(=O)[O-])C=C1	REAL300018592719	0	46	0.0	-32.47	362.14	7.23	-25.24
CCOC1=CC=C(C(NCC2=NC(CC)=CN2)C(=O)[O-])C=C1	REAL300018592720	0	42	-1.0	-56.66	350.30	6.27	-50.39
CCOC1=CC=C(C([NH2+]CCC2=CC=C(F)C=C2Cl)C(=O)[O-])C=C1	REAL300018592721	0	43	0.0	-34.46	368.42	10.41	-24.05
CCOC1=CC=C(C(NCC2=CC3=CN=CC=C3O2)C(=O)[O-])C=C1	REAL300018592722	0	41	-1.0	-45.13	348.85	6.87	-38.26
CCOC1=CC=C(C([NH2+]CC2=CC=C(C(F)(F)F)S2)C(=O)[O-])C=C1	REAL300018592723	0	40	0.0	-35.83	357.60	9.47	-26.36
CCOC1=CC=C(C([NH2+]CC2=CC3=C(C)C=CC=C3N2)C(=O)[O-])C=C1	REAL300018592724	0	47	0.0	-33.44	378.25	9.72	-23.72
CCOC1=CC=C(C([NH2+]C2CCC(OCC)CC2)C(=O)[O-])C=C1	REAL300018592725	0	50	0.0	-35.58	378.52	8.45	-27.13
CCOC1=CC=C(C([NH2+]CC2=CSC(C(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018592726	0	40	0.0	-32.82	357.35	9.31	-23.51
CCOC1=CC=C(C(NCC2=CSC(C(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018592726	1	39	-1.0	-42.46	356.98	8.19	-34.27
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OCC)C=C2)C(C)=C1	REAL300018592727	0	53	0.0	-31.24	411.07	10.69	-20.55
CCOC1=CC=C(C(NCC2=NC(C)=C(C)N2)C(=O)[O-])C=C1	REAL300018592728	0	42	-1.0	-47.47	347.48	5.91	-41.56
CCOC1=CC=C(C([NH2+]CC2=CC=C(OC)C(OC3CC3)=C2)C(=O)[O-])C=C1	REAL300018592729	0	52	0.0	-35.66	416.53	10.03	-25.63
CCOC1=CC=C(C([NH2+]C2CCC3(CCCC3)CC2)C(=O)[O-])C=C1	REAL300018592730	0	53	0.0	-32.61	383.28	10.65	-21.96
CCOC1=CC=C(C([NH2+]CC2=CC=C(C(F)F)N=C2)C(=O)[O-])C=C1	REAL300018592731	0	42	0.0	-35.20	354.84	8.20	-27.00
CCOC1=CC=C(C([NH2+]C2CCC3=CC=CC=C3CC2)C(=O)[O-])C=C1	REAL300018592732	0	50	0.0	-31.60	377.09	11.12	-20.48
CCOC1=CC=C(C(NCC2=NC=C(Br)S2)C(=O)[O-])C=C1	REAL300018592733	0	35	-1.0	-44.88	334.26	5.99	-38.89
CCOC1=CC=C(C([NH2+]C2CCC(C)(CC)CC2)C(=O)[O-])C=C1	REAL300018592734	0	52	0.0	-32.36	373.72	9.87	-22.49
CCOC1=CC=C(C([NH2+]C2CCCC3=CC=CC=C3C2)C(=O)[O-])C=C1	REAL300018592735	0	50	0.0	-36.57	378.16	11.16	-25.41
CCOC1=CC=C(C([NH2+]CC2=CN(C)N=C2C(F)F)C(=O)[O-])C=C1	REAL300018592736	0	43	0.0	-37.38	357.55	7.81	-29.57
CCOC1=CC=C(C(NCC2=CN(C)N=C2C(F)F)C(=O)[O-])C=C1	REAL300018592736	1	42	-1.0	-51.28	357.96	6.82	-44.46
CCOC1=CC=C(C([NH2+]C(C)C2CCCCCC2)C(=O)[O-])C=C1	REAL300018592737	0	52	0.0	-30.06	367.36	10.20	-19.86
CCOC1=CC=C(C(NC(C)C2=CC=C(C3=CC=CC=C3)C=N2)C(=O)[O-])C=C1	REAL300018592738	0	51	-1.0	-53.74	415.67	10.62	-43.12
CCOC1=CC=C(C([NH2+]C2CCC(CC)(CC)CC2)C(=O)[O-])C=C1	REAL300018592739	0	55	0.0	-32.08	387.51	10.38	-21.70
CCOC1=CC=C(C([NH2+]CC2=CC=CC3=C2CCOC3)C(=O)[O-])C=C1	REAL300018592740	0	48	0.0	-30.17	369.71	9.02	-21.15
CCOC1=CC=C(C([NH2+]CC2CC2C2=CC=C(F)C=C2)C(=O)[O-])C=C1	REAL300018592741	0	47	0.0	-38.16	376.93	11.08	-27.08
CCOC1=CC=C(C([NH2+]C(C)CC2=COC3=CC=CC=C23)C(=O)[O-])C=C1	REAL300018592742	0	49	0.0	-32.81	388.05	10.82	-21.99
CCOC1=CC=C(C([NH2+]CC2=CC=CC(S(N)(=O)=O)=C2)C(=O)[O-])C=C1	REAL300018592743	0	45	0.0	-37.58	379.05	4.05	-33.53
CCOC1=CC=C(C(NCC2=CC=CC(S(N)(=O)=O)=C2)C(=O)[O-])C=C1	REAL300018592743	1	44	-1.0	-54.94	380.40	3.03	-51.91
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CC=C(OCC)C=C1	REAL300018592744	0	45	-1.0	-45.24	371.25	7.41	-37.83
CCOC1=CC=C(C([NH2+]CC2=CC3=CC=C(C)C=C3N2)C(=O)[O-])C=C1	REAL300018592745	0	47	0.0	-33.41	378.69	9.73	-23.68
CCOC1=CC=C(C([NH2+]CC2=C3CCCN3N=C2)C(=O)[O-])C=C1	REAL300018592746	0	44	0.0	-36.59	353.21	7.77	-28.82
CCOC1=CC=C(C(NCC2=NN3CCCC3=C2)C(=O)[O-])C=C1	REAL300018592747	0	43	-1.0	-55.35	354.13	6.68	-48.67
CCOC1=CC=C(C(NCC2=NC=C(C(F)(F)F)S2)C(=O)[O-])C=C1	REAL300018592748	0	38	-1.0	-41.73	352.00	6.36	-35.37
CCOC1=CC=C(C([NH2+]C2CCCCC(C3=CC=CC=C3)C2)C(=O)[O-])C=C1	REAL300018592749	0	56	0.0	-34.00	414.96	12.41	-21.59
CCOC1=CC=C(C([NH2+]C2CCC(C(C)C)C2)C(=O)[O-])C=C1	REAL300018592750	0	49	0.0	-31.87	368.37	9.93	-21.94
CCOC1=CC=C(C(NCC2=CC3=CC=CN=C3O2)C(=O)[O-])C=C1	REAL300018592751	0	41	-1.0	-51.49	350.47	5.58	-45.91
CCOC1=CC=C(C([NH2+]CC2=CC=C(C3=CC(C)=CC(C)=C3)C=C2)C(=O)[O-])C=C1	REAL300018592752	0	56	0.0	-33.61	443.76	13.90	-19.71
CCOC1=CC=C(C([NH2+]CC2=CC=C(N3C=NC=N3)C(C)=C2)C(=O)[O-])C=C1	REAL300018592753	0	49	0.0	-37.03	394.35	12.57	-24.46
CCOC1=CC=C(C([NH2+]C2CCCC(C)CC2)C(=O)[O-])C=C1	REAL300018592754	0	49	0.0	-31.84	355.45	9.47	-22.37
CCOC1=CC=C(C([NH2+]C2CCCC(CC)CC2)C(=O)[O-])C=C1	REAL300018592755	0	52	0.0	-33.17	374.67	10.20	-22.97
CCOC1=CC=C(C([NH2+]C2CCCC(C)(C)CC2)C(=O)[O-])C=C1	REAL300018592756	0	52	0.0	-32.18	365.06	9.69	-22.49
CCOC1=CC=C(C([NH2+]C2CCCC(C(C)(C)C)CC2)C(=O)[O-])C=C1	REAL300018592757	0	58	0.0	-33.30	404.38	10.92	-22.38
CCOC1=CC=C(C([NH2+]C2CCN(C)C(C)C2)C(=O)[O-])C=C1	REAL300018592758	0	48	0.0	-31.82	357.98	6.54	-25.28
CCOC1=CC=C(C([NH2+]C2CC[N@H+](C)C(C)C2)C(=O)[O-])C=C1	REAL300018592758	1	49	1.0	-73.81	359.99	8.83	-64.98
CCOC1=CC=C(C([NH2+]C2CC[N@@H+](C)C(C)C2)C(=O)[O-])C=C1	REAL300018592758	1	49	1.0	-73.60	359.37	8.81	-64.79
CCOC1=CC=C(C(NC2CC[N@H+](C)C(C)C2)C(=O)[O-])C=C1	REAL300018592758	1	48	0.0	-52.96	351.81	7.46	-45.50
CCOC1=CC=C(C(NC2CC[N@@H+](C)C(C)C2)C(=O)[O-])C=C1	REAL300018592758	1	48	0.0	-52.95	351.70	7.45	-45.50
CCOC1=CC=C(C(NCC2=CC3=CC(F)=CC=C3O2)C(=O)[O-])C=C1	REAL300018592759	0	42	-1.0	-47.72	362.11	8.71	-39.01
CCOC1=CC=C(C([NH2+]CC2=CC=C(OCC(F)F)C=C2)C(=O)[O-])C=C1	REAL300018592760	0	47	0.0	-38.95	391.11	9.70	-29.25
CCOC1=CC=C(C([NH2+]CC2=CC3=C(C=C2OC(F)F)OCO3)C(=O)[O-])C=C1	REAL300018592761	0	47	0.0	-34.43	389.33	7.42	-27.01
CCOC1=CC=C(C(NCC2=CC3=C(C=C2OC(F)F)OCO3)C(=O)[O-])C=C1	REAL300018592761	1	46	-1.0	-52.21	391.59	6.46	-45.75
CCOC1=CC=C(C([NH2+]CC2=CC=C(OC)C=C2Br)C(=O)[O-])C=C1	REAL300018592762	0	44	0.0	-32.52	367.35	8.85	-23.67
CCOC1=CC=C(C(NCC2=CC=C(OC)C=C2Br)C(=O)[O-])C=C1	REAL300018592762	1	43	-1.0	-50.24	375.26	7.88	-42.36
CCOC1=CC=C(C([NH2+]CC2=CC=CC(COC)=C2)C(=O)[O-])C=C1	REAL300018592763	0	47	0.0	-33.76	380.49	8.85	-24.91
CCOC1=CC=C(C([NH2+]CC2=CN(C3=CC=C(Cl)C=C3)N=C2C)C(=O)[O-])C=C1	REAL300018592764	0	50	0.0	-36.00	421.92	11.47	-24.53
CCOC1=CC=C(C(NCC2=CN(C3=CC=C(Cl)C=C3)N=C2C)C(=O)[O-])C=C1	REAL300018592764	1	49	-1.0	-50.24	424.70	10.40	-39.84
CCOC1=CC=C(C(NCC2=CSC(CN(C)C)=N2)C(=O)[O-])C=C1	REAL300018592765	0	46	-1.0	-50.31	389.02	4.61	-45.70
CCOC1=CC=C(C([NH2+]CC2=CC=C(SC3=CC=CC=C3)C=C2)C(=O)[O-])C=C1	REAL300018592766	0	51	0.0	-34.45	427.34	13.27	-21.18
CCOC1=CC=C(C([NH2+]C(CC)CC2=CC=C(OC)C(OC)=C2)C(=O)[O-])C=C1	REAL300018592767	0	57	0.0	-32.85	418.65	9.68	-23.17
CCOC1=CC=C(C([NH2+]CCC2=CC=C(C)C=C2)C(=O)[O-])C=C1	REAL300018592768	0	46	0.0	-35.46	367.72	10.56	-24.90
CCOC1=CC=C(C([NH2+]CC2=CC(OC)=C(OC)C=C2C)C(=O)[O-])C=C1	REAL300018592769	0	51	0.0	-32.97	396.89	8.85	-24.12
CCOC1=CC=C(C([NH2+]CC2=CC=CC=C2C2CC2)C(=O)[O-])C=C1	REAL300018592770	0	47	0.0	-29.51	364.27	10.98	-18.53
CCOC1=CC=C(C(NCC2=CC(Br)=C(C)S2)C(=O)[O-])C=C1	REAL300018592771	0	39	-1.0	-48.65	360.40	8.61	-40.04
CCOC1=CC=C(C([NH2+]CC2=CC(Br)=C(C)S2)C(=O)[O-])C=C1	REAL300018592771	1	40	0.0	-30.73	357.39	9.60	-21.13
CCOC1=CC=C(C([NH2+]CCC2=CC=C(F)C=C2F)C(=O)[O-])C=C1	REAL300018592772	0	43	0.0	-35.06	360.11	10.03	-25.03
CCOC1=CC=C(C([NH2+]CCC2=CC(C)=CC(C)=C2)C(=O)[O-])C=C1	REAL300018592773	0	49	0.0	-35.95	391.07	11.26	-24.69
CCOC1=CC=C(C([NH2+]C(C)CC2=CC=C(OC)C(OC)=C2C)C(=O)[O-])C=C1	REAL300018592774	0	57	0.0	-37.48	433.14	9.96	-27.52
CCOC1=CC=C(C([NH2+]CC2=CN(C3=CC=C(OC)C=C3)N=C2)C(=O)[O-])C=C1	REAL300018592775	0	51	0.0	-38.60	413.74	9.64	-28.96
CCOC1=CC=C(C(NCC2=CN(C3=CC=C(OC)C=C3)N=C2)C(=O)[O-])C=C1	REAL300018592775	1	50	-1.0	-53.41	416.12	8.63	-44.78
CCOC1=CC=C(C([NH2+]C(C)CCC2=CSC=C2)C(=O)[O-])C=C1	REAL300018592776	0	46	0.0	-33.20	373.55	10.21	-22.99
CCOC1=CC=C(C([NH2+]C(C)COC2=CC=C(CCOC)C=C2)C(=O)[O-])C=C1	REAL300018592777	0	57	0.0	-30.32	447.13	9.91	-20.41
CCOC1=CC=C(C([NH2+]CC2=CN(C3=CC=CC=C3Cl)N=C2C)C(=O)[O-])C=C1	REAL300018592778	0	50	0.0	-37.73	417.29	11.64	-26.09
CCOC1=CC=C(C(NCC2=CN(C3=CC=CC=C3Cl)N=C2C)C(=O)[O-])C=C1	REAL300018592778	1	49	-1.0	-52.46	418.63	10.61	-41.85
CCOC1=CC=C(C([NH2+]C2CCCC(C3=CC=C(Cl)C=C3)C2)C(=O)[O-])C=C1	REAL300018592779	0	53	0.0	-32.50	413.05	12.70	-19.80
CCOC1=CC=C(C([NH2+]CC2=CC(C3=CC=CC=N3)=NN2)C(=O)[O-])C=C1	REAL300018592780	0	46	0.0	-37.95	382.93	7.39	-30.56
CCOC1=CC=C(C([NH2+]C(C)CC2=CN(C)N=C2)C(=O)[O-])C=C1	REAL300018592781	0	46	0.0	-40.79	363.42	8.16	-32.63
CCOC1=CC=C(C([NH2+]CC2=CN=C3C(=C2)C=NN3C)C(=O)[O-])C=C1	REAL300018592782	0	45	0.0	-39.62	369.73	8.26	-31.36
CCOC1=CC=C(C([NH2+]C(C)CCC2=CC=C(F)C=C2F)C(=O)[O-])C=C1	REAL300018592783	0	49	0.0	-34.70	395.49	11.39	-23.31
CCOC1=CC=C(C([NH2+]C(CC)CC2=CC=C(C(F)(F)F)C=C2)C(=O)[O-])C=C1	REAL300018592784	0	52	0.0	-38.20	411.73	11.79	-26.41
CCOC1=CC=C(C([NH2+]C(COC)CC2CCOCC2)C(=O)[O-])C=C1	REAL300018592785	0	54	0.0	-28.64	403.45	7.46	-21.18
CCOC1=CC=C(C([NH2+]CCCC2=CN(C)N=C2)C(=O)[O-])C=C1	REAL300018592786	0	46	0.0	-37.30	372.57	8.50	-28.80
CCOC1=CC=C(C([NH2+]CC2=CN=C(N3CCN(C)CC3)N=C2)C(=O)[O-])C=C1	REAL300018592787	0	55	0.0	-35.55	428.18	7.39	-28.16
CCOC1=CC=C(C([NH2+]CC2=CN=C(N3CC[NH+](C)CC3)N=C2)C(=O)[O-])C=C1	REAL300018592787	1	56	1.0	-71.70	433.01	9.81	-61.89
CCOC1=CC=C(C([NH2+]C2CC=C(C3=CC=C(Cl)C=C3)CC2)C(=O)[O-])C=C1	REAL300018592788	0	51	0.0	-35.19	414.37	12.60	-22.59
CCOC1=CC=C(C(NCC2=C(C3CC3)N(C3=CC=CC=C3)N=N2)C(=O)[O-])C=C1	REAL300018592789	0	52	-1.0	-62.19	418.60	9.70	-52.49
CCOC1=CC=C(C(NCC2=NC3=C(CC(C)CC3)S2)C(=O)[O-])C=C1	REAL300018592790	0	48	-1.0	-46.52	394.61	8.40	-38.12
CCOC1=CC=C(C(NCC2=NC=C(CC)S2)C(=O)[O-])C=C1	REAL300018592791	0	41	-1.0	-48.42	355.96	6.84	-41.58
CCOC1=CC=C(C([NH2+]CC2=CC=C(F)N=C2)C(=O)[O-])C=C1	REAL300018592792	0	39	0.0	-35.69	328.00	7.31	-28.38
CCOC1=CC=C(C([NH2+]C2CCC3COCCC3C2)C(=O)[O-])C=C1	REAL300018592793	0	51	0.0	-30.91	371.79	8.68	-22.23
CCOC1=CC=C(C([NH2+]C2CC3(C2)COC(C)(C)C3)C(=O)[O-])C=C1	REAL300018592794	0	51	0.0	-37.53	385.81	8.52	-29.01
CCOC1=CC=C(C([NH2+]C2CC3(C2)COC(C)C3)C(=O)[O-])C=C1	REAL300018592795	0	48	0.0	-36.98	362.91	7.76	-29.22
CCOC1=CC=C(C([NH2+]C2CCOC3=CC=CC=C3C2)C(=O)[O-])C=C1	REAL300018592796	0	48	0.0	-34.38	371.04	9.40	-24.98
CCOC1=CC=C(C([NH2+]C2CCCC3=C(C=CS3)C2)C(=O)[O-])C=C1	REAL300018592797	0	47	0.0	-36.71	369.67	10.32	-26.39
CCOC1=CC=C(C([NH2+]CC2=C3C(=CC=C2)N=CN3C)C(=O)[O-])C=C1	REAL300018592798	0	46	0.0	-33.84	363.21	10.35	-23.49
CCOC1=CC=C(C([NH2+]CC2=CC(OC)=CC=C2C)C(=O)[O-])C=C1	REAL300018592799	0	47	0.0	-29.68	367.72	8.97	-20.71
CCOC1=CC=C(C(NCC2=NOC(C3CCC3)=C2)C(=O)[O-])C=C1	REAL300018592800	0	45	-1.0	-55.14	372.70	8.41	-46.73
CCOC1=CC=C(C(NCC2=NOC(C3(C)CC3)=C2)C(=O)[O-])C=C1	REAL300018592801	0	45	-1.0	-48.82	375.16	8.31	-40.51
CCOC1=CC=C(C([NH2+]CC2=CC=CC=C2CC)C(=O)[O-])C=C1	REAL300018592802	0	46	0.0	-28.82	355.36	10.28	-18.54
CCOC1=CC=C(C([NH2+]CC2=CC(C)=CC(F)=C2)C(=O)[O-])C=C1	REAL300018592803	0	43	0.0	-34.70	354.56	9.89	-24.81
CCOC1=CC=C(C([NH2+]CC2=CC=C(C)C(C)=C2C)C(=O)[O-])C=C1	REAL300018592804	0	49	0.0	-29.08	371.29	10.73	-18.35
CCOC1=CC=C(C(NCC2=CN=C3CCCCCN23)C(=O)[O-])C=C1	REAL300018592805	0	49	-1.0	-49.71	382.39	8.42	-41.29
CCOC1=CC=C(C(NCC2=CC3=CC(OC)=CC=C3S2)C(=O)[O-])C=C1	REAL300018592806	0	46	-1.0	-51.44	394.48	9.00	-42.44
CCOC1=CC=C(C([NH2+]CC2=CC3=CC(OC)=CC=C3S2)C(=O)[O-])C=C1	REAL300018592806	1	47	0.0	-34.31	392.36	9.95	-24.36
CCOC1=CC=C(C(NCC2=CC(C3=CC=CC=C3)=NO2)C(=O)[O-])C=C1	REAL300018592807	0	45	-1.0	-52.76	382.49	9.34	-43.42
CCOC1=CC=C(C([NH2+]CC2=CC=C3C(=C2)CCN3CC)C(=O)[O-])C=C1	REAL300018592808	0	52	0.0	-32.20	404.73	9.75	-22.45
CCOC1=CC=C(C([NH2+]C2CCC3(COC(C)(C)C3)CC2)C(=O)[O-])C=C1	REAL300018592809	0	57	0.0	-33.72	412.71	9.44	-24.28
CCOC1=CC=C(C([NH2+]CC2=CC=C(SC)C(Cl)=C2)C(=O)[O-])C=C1	REAL300018592810	0	44	0.0	-36.58	381.97	10.62	-25.96
CCOC1=CC=C(C([NH2+]CC2=CC=C(C3CC3)C(C)=C2)C(=O)[O-])C=C1	REAL300018592811	0	50	0.0	-31.40	393.77	11.77	-19.63
CCOC1=CC=C(C([NH2+]C2CCCC3=C(C=CC=C3OC)C2)C(=O)[O-])C=C1	REAL300018592812	0	54	0.0	-37.52	405.99	10.53	-26.99
CCOC1=CC=C(C([NH2+]CC2=CC=NC(OCC)=C2)C(=O)[O-])C=C1	REAL300018592813	0	46	0.0	-32.86	374.37	6.76	-26.10
CCOC1=CC=C(C([NH2+]CC2=CC=C(C)C(C3CC3)=C2)C(=O)[O-])C=C1	REAL300018592814	0	50	0.0	-31.67	393.17	11.79	-19.88
CCOC1=CC=C(C([NH2+]CC2=CC=C(N3C=CC(C)=N3)C=C2C)C(=O)[O-])C=C1	REAL300018592815	0	53	0.0	-37.14	418.16	11.37	-25.77
CCOC1=CC=C(C([NH2+]CC2=CC=C(N3C=C(Cl)C=N3)C=C2C)C(=O)[O-])C=C1	REAL300018592816	0	50	0.0	-36.09	413.75	11.36	-24.73
CCOC1=CC=C(C([NH2+]CC2=CC=C(N3C=C(Cl)C(C)=N3)C=C2)C(=O)[O-])C=C1	REAL300018592817	0	50	0.0	-38.27	422.35	11.42	-26.85
CCOC1=CC=C(C([NH2+]C2CC(C3CCC3)C2)C(=O)[O-])C=C1	REAL300018592818	0	47	0.0	-32.81	363.60	10.15	-22.66
CCOC1=CC=C(C(NCC2=CN=C(C3CCOCC3)O2)C(=O)[O-])C=C1	REAL300018592819	0	49	-1.0	-51.38	400.05	4.58	-46.80
CCOC1=CC=C(C(NCC2=NOC(C3CC3)=C2)C(=O)[O-])C=C1	REAL300018592820	0	42	-1.0	-48.75	356.15	7.89	-40.86
CCOC1=CC=C(C([NH2+]CC2=CC=C3OC(C)C(C)C3=C2)C(=O)[O-])C=C1	REAL300018592821	0	51	0.0	-33.83	400.13	10.27	-23.56
CCOC1=CC=C(C([NH2+]CC2=CC=C(C)C(OC(F)F)=C2)C(=O)[O-])C=C1	REAL300018592822	0	47	0.0	-31.07	384.75	9.45	-21.62
CCOC1=CC=C(C([NH2+]CC2=CC(C(C)C)=CC=C2O)C(=O)[O-])C=C1	REAL300018592823	0	50	0.0	-33.65	394.63	8.46	-25.19
CCOC1=CC=C(C([NH2+]CC2=C(C)C(C(F)(F)F)=NN2)C(=O)[O-])C=C1	REAL300018592824	0	43	0.0	-34.86	362.27	7.06	-27.80
CCOC1=CC=C(C(NCC2=C(C)C(C(F)(F)F)=NN2)C(=O)[O-])C=C1	REAL300018592824	1	42	-1.0	-44.95	365.55	5.97	-38.98
CCOC1=CC=C(C([NH2+]C2CCC3(CCC3)CC2)C(=O)[O-])C=C1	REAL300018592825	0	50	0.0	-32.20	368.06	10.12	-22.08
CCOC1=CC=C(C([NH2+]CC2=CC=C(C)C(O)=C2)C(=O)[O-])C=C1	REAL300018592826	0	44	0.0	-31.78	356.52	7.03	-24.75
CCOC1=CC=C(C(NCC2=NC(C3CC3)=CS2)C(=O)[O-])C=C1	REAL300018592827	0	42	-1.0	-48.33	363.42	7.32	-41.01
CCOC1=CC=C(C(NCC2=CN(CC3CC3)N=N2)C(=O)[O-])C=C1	REAL300018592828	0	45	-1.0	-60.54	377.33	7.01	-53.53
CCOC1=CC=C(C([NH2+]CC2=CC=C3CCOC3=C2)C(=O)[O-])C=C1	REAL300018592829	0	45	0.0	-35.55	361.28	8.97	-26.58
CCOC1=CC=C(C(NCC2=NC3=C(CCCC3)N2)C(=O)[O-])C=C1	REAL300018592830	0	46	-1.0	-47.70	369.32	7.12	-40.58
CCOC1=CC=C(C([NH2+]CC2=CC=C3COCCC3=C2)C(=O)[O-])C=C1	REAL300018592831	0	48	0.0	-32.33	378.52	9.18	-23.15
CCOC1=CC=C(C([NH2+]CC2=CN=CC(C3=CC=CN=C3)=C2)C(=O)[O-])C=C1	REAL300018592832	0	48	0.0	-37.04	391.02	9.00	-28.04
CCOC1=CC=C(C([NH2+]C2CC(COCC3=CC=CC=C3)C2)C(=O)[O-])C=C1	REAL300018592833	0	54	0.0	-34.07	429.97	11.12	-22.95
CCOC1=CC=C(C([NH2+]CC2=CC=CC(SC)=C2)C(=O)[O-])C=C1	REAL300018592834	0	44	0.0	-31.02	366.95	10.18	-20.84
CCOC1=CC=C(C([NH2+]C2CCC3=CC(Cl)=CC=C3C2)C(=O)[O-])C=C1	REAL300018592835	0	47	0.0	-36.04	380.31	11.19	-24.85
CCOC1=CC=C(C([NH2+]C2CC3C(C2)C3(C)C)C(=O)[O-])C=C1	REAL300018592836	0	47	0.0	-29.27	350.95	9.65	-19.62
CCOC1=CC=C(C(NCC2=NN(CC)C=C2)C(=O)[O-])C=C1	REAL300018592837	0	42	-1.0	-51.04	350.79	6.63	-44.41
CCOC1=CC=C(C(NCC2=CC=C(CC3CC3)S2)C(=O)[O-])C=C1	REAL300018592838	0	46	-1.0	-47.18	391.56	10.29	-36.89
CCOC1=CC=C(C([NH2+]CC2=CC=C(CC3CC3)S2)C(=O)[O-])C=C1	REAL300018592838	1	47	0.0	-29.04	390.63	11.38	-17.66
CCOC1=CC=C(C([NH2+]CC2=CC=C(OC3CC3)C=C2)C(=O)[O-])C=C1	REAL300018592839	0	48	0.0	-33.25	387.28	10.14	-23.11
CCOC1=CC=C(C([NH2+]CC2=CC=C(OC(F)(F)F)C=C2F)C(=O)[O-])C=C1	REAL300018592840	0	44	0.0	-35.37	378.31	8.97	-26.40
CCOC1=CC=C(C(NCC2=CC=C(OC(F)(F)F)C=C2F)C(=O)[O-])C=C1	REAL300018592840	1	43	-1.0	-50.86	379.38	7.93	-42.93
CCOC1=CC=C(C([NH2+]CC2=CC=C(N3C=CN=C3C)C=C2C)C(=O)[O-])C=C1	REAL300018592841	0	53	0.0	-36.18	417.69	12.06	-24.12
CCOC1=CC=C(C([NH2+]CC2=CC=C(N3C=NC(C)=C3C)C=C2)C(=O)[O-])C=C1	REAL300018592842	0	53	0.0	-38.36	426.27	12.86	-25.50
CCOC1=CC=C(C([NH2+]CC2=CC=C(C3CC3)C(C3CC3)=C2)C(=O)[O-])C=C1	REAL300018592843	0	54	0.0	-31.05	421.70	13.18	-17.87
CCOC1=CC=C(C([NH2+]CC2=CC=C(CC[NH+](C)C)C=C2)C(=O)[O-])C=C1	REAL300018592844	0	55	1.0	-69.03	427.58	11.90	-57.13
CCOC1=CC=C(C(NCC2=C(C)C3=CC(F)=CC=C3O2)C(=O)[O-])C=C1	REAL300018592845	0	45	-1.0	-44.34	380.67	9.29	-35.05
CCOC1=CC=C(C([NH2+]C(C)CC2=CC=C(Cl)C=C2F)C(=O)[O-])C=C1	REAL300018592846	0	46	0.0	-39.40	382.86	10.98	-28.42
CCOC1=CC=C(C(NCC2=CC(C3=CC=CC=C3)=NN2C)C(=O)[O-])C=C1	REAL300018592847	0	49	-1.0	-48.36	407.63	9.29	-39.07
CCCN1C=CC(CNC(C(=O)[O-])C2=CC=C(OCC)C=C2)=N1	REAL300018592848	0	45	-1.0	-52.86	373.48	7.49	-45.37
CCOC1=CC=C(C(NCC2=NN(C(C)C)C=C2)C(=O)[O-])C=C1	REAL300018592849	0	45	-1.0	-53.14	370.89	7.19	-45.95
CCOC1=CC=C(C([NH2+]CC2=CN=CC(C(C)(C)C)=C2)C(=O)[O-])C=C1	REAL300018592850	0	51	0.0	-33.54	396.82	9.62	-23.92
CCOC1=CC=C(C(NCC2=NN(CC(F)(F)F)C=C2)C(=O)[O-])C=C1	REAL300018592851	0	42	-1.0	-52.50	368.67	7.12	-45.38
CCOC1=CC=C(C([NH2+]CC2=NN(CC(F)(F)F)C=C2)C(=O)[O-])C=C1	REAL300018592851	1	43	0.0	-40.08	367.09	8.17	-31.91
CCOC1=CC=C(C(NCC2=NC3=C(CCCC3)N2C)C(=O)[O-])C=C1	REAL300018592852	0	49	-1.0	-54.94	389.11	8.71	-46.23
CCOC1=CC=C(C(NCC2=CC=CC(C)=N2)C(=O)[O-])C=C1	REAL300018592853	0	41	-1.0	-48.51	342.79	6.88	-41.63
CCOC1=CC=C(C(NCC2=CC3=CC=CC=C3C=N2)C(=O)[O-])C=C1	REAL300018592854	0	44	-1.0	-53.97	367.52	8.46	-45.51
CCOC1=CC=C(C(NCC2=CC=C(C)C(OC)=N2)C(=O)[O-])C=C1	REAL300018592855	0	45	-1.0	-49.24	374.88	5.55	-43.69
CCOC1=CC=C(C([NH2+]CC2=CC=CC(C(F)F)=C2F)C(=O)[O-])C=C1	REAL300018592856	0	43	0.0	-31.44	365.32	10.09	-21.35
CCOC1=CC=C(C(NCC2=CC=CC(C(F)F)=C2F)C(=O)[O-])C=C1	REAL300018592856	1	42	-1.0	-57.76	363.66	8.99	-48.77
CCOC1=CC=C(C([NH2+]CC2=CC=CC3=C2COCC3)C(=O)[O-])C=C1	REAL300018592857	0	48	0.0	-31.52	373.46	9.16	-22.36
CCOC1=CC=C(C([NH2+]CC2=CC(Cl)=CC=C2OCC)C(=O)[O-])C=C1	REAL300018592858	0	47	0.0	-29.34	393.46	9.95	-19.39
CCOC1=CC=C(C(NCC2=CC(Cl)=CC=C2OCC)C(=O)[O-])C=C1	REAL300018592858	1	46	-1.0	-48.61	393.24	8.86	-39.75
CCOC1=CC=C(C(NCC2=CC3=C(CCCC3)O2)C(=O)[O-])C=C1	REAL300018592859	0	46	-1.0	-50.57	372.10	8.93	-41.64
CCOC1=CC=C(C(NCC2=CC=NN2C(C)CC)C(=O)[O-])C=C1	REAL300018592860	0	48	-1.0	-43.81	385.91	7.80	-36.01
CCOC1=CC=C(C([NH2+]CC2=CN(C3CCCCC3)N=C2)C(=O)[O-])C=C1	REAL300018592861	0	53	0.0	-32.24	411.41	10.21	-22.03
CCOC1=CC=C(C(NCC2=CN(C3CCCCC3)N=C2)C(=O)[O-])C=C1	REAL300018592861	1	52	-1.0	-48.50	411.01	9.11	-39.39
CCOC1=CC=C(C([NH2+]C2CC3CCCCC3C2)C(=O)[O-])C=C1	REAL300018592862	0	50	0.0	-30.19	371.01	10.38	-19.81
CCOC1=CC=C(C([NH2+]CC2=CC=CC(C(C)(C)C)=C2OC)C(=O)[O-])C=C1	REAL300018592863	0	56	0.0	-29.89	420.21	10.89	-19.00
CCOC1=CC=C(C(NCC2=CC=CC(C(C)(C)C)=C2OC)C(=O)[O-])C=C1	REAL300018592863	1	55	-1.0	-48.77	418.95	9.76	-39.01
CCOC1=CC=C(C(NCC2=NC(Br)=CN2C)C(=O)[O-])C=C1	REAL300018592864	0	39	-1.0	-51.87	347.58	6.93	-44.94
CCOC1=CC=C(C([NH2+]CC2=CN=C(OC)C=C2C)C(=O)[O-])C=C1	REAL300018592865	0	46	0.0	-32.13	365.90	6.38	-25.75
CCOC1=CC=C(C(NCC2=NC3=CC=CC=C3S2)C(=O)[O-])C=C1	REAL300018592866	0	41	-1.0	-50.76	359.22	7.61	-43.15
CCOC1=CC=C(C([NH2+]C2CC(C3=CC=CC(OC)=C3)C2)C(=O)[O-])C=C1	REAL300018592867	0	51	0.0	-36.58	400.23	10.22	-26.36
CCOC1=CC=C(C([NH2+]C2CC(C3=NC(C)=NO3)C2)C(=O)[O-])C=C1	REAL300018592868	0	45	0.0	-39.13	361.15	6.48	-32.65
CCOC1=CC=C(C([NH2+]C2CC(C3CCOCC3)C2)C(=O)[O-])C=C1	REAL300018592869	0	51	0.0	-34.96	383.41	8.71	-26.25
CCCN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(OCC)C=C1	REAL300018592870	0	45	-1.0	-47.15	369.94	9.07	-38.08
CCOC1=CC=C(C([NH2+]CC=CC2=CC=C3OCOC3=C2)C(=O)[O-])C=C1	REAL300018592871	0	47	0.0	-37.37	381.91	9.05	-28.32
CCOC1=CC=C(C([NH2+]CC2=CC=C(CC3CCC3)C=C2)C(=O)[O-])C=C1	REAL300018592872	0	53	0.0	-31.29	417.86	12.68	-18.61
CCOC1=CC=C(C([NH2+]C(C)CC2=CC=C(OC)C=C2C)C(=O)[O-])C=C1	REAL300018592873	0	53	0.0	-37.62	405.66	10.17	-27.45
CCOC1=CC=C(C([NH2+]CC2=C(CC)N(CC)N=C2)C(=O)[O-])C=C1	REAL300018592874	0	49	0.0	-30.08	384.46	9.04	-21.04
CCOC1=CC=C(C([NH2+]CC2=C(C)OC=C2C(F)(F)F)C(=O)[O-])C=C1	REAL300018592875	0	43	0.0	-27.04	366.10	8.93	-18.11
CCOC1=CC=C(C(NCC2=C(C)OC=C2C(F)(F)F)C(=O)[O-])C=C1	REAL300018592875	1	42	-1.0	-45.34	366.92	7.84	-37.50
CCOC1=CC=C(C([NH2+]CC2=CC=CC(C(C)(F)F)=C2)C(=O)[O-])C=C1	REAL300018592876	0	46	0.0	-31.53	378.63	10.65	-20.88
CCOC1=CC=C(C([NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C(=O)[O-])C=C1	REAL300018592877	0	46	0.0	-36.52	388.35	9.90	-26.62
CCOC1=CC=C(C([NH2+]C(C)CCC2=CC=C(OC)C=C2C)C(=O)[O-])C=C1	REAL300018592878	0	56	0.0	-34.82	427.10	10.99	-23.83
CCOC1=CC=C(C([NH2+]C2CC3CCCCCC3C2)C(=O)[O-])C=C1	REAL300018592879	0	53	0.0	-31.39	378.47	10.71	-20.68
CCOC1=CC=C(C([NH2+]C2CCC(C)C3=CC=CC=C3C2)C(=O)[O-])C=C1	REAL300018592880	0	53	0.0	-36.42	388.27	11.41	-25.01
CCOC1=CC=C(C([NH2+]CC2=CC=C(C3=CSC=C3)C=C2)C(=O)[O-])C=C1	REAL300018592881	0	47	0.0	-33.28	392.31	11.58	-21.70
CCOC1=CC=C(C([NH2+]C(C)CCC2=CC=C(O)C(OCC)=C2)C(=O)[O-])C=C1	REAL300018592882	0	57	0.0	-37.35	445.69	9.32	-28.03
CCOC1=CC=C(C([NH2+]CC2=CC=CC3=CC(Cl)=CC=C32)C(=O)[O-])C=C1	REAL300018592883	0	46	0.0	-32.91	381.02	11.72	-21.19
CCOC1=CC=C(C([NH2+]CC2=CC=CC(SC(F)(F)F)=C2)C(=O)[O-])C=C1	REAL300018592884	0	44	0.0	-32.72	383.14	10.61	-22.11
CCOC1=CC=C(C([NH2+]CC2=CC=C3CCOCC3=C2)C(=O)[O-])C=C1	REAL300018592885	0	48	0.0	-32.78	378.52	9.18	-23.60
CCOC1=CC=C(C([NH2+]CC2=C(C)C3=CC=C(F)C=C3S2)C(=O)[O-])C=C1	REAL300018592886	0	46	0.0	-34.73	387.28	11.30	-23.43
CCOC1=CC=C(C([NH2+]CC2=CC(C3=CC=NC=C3)=NN2)C(=O)[O-])C=C1	REAL300018592887	0	46	0.0	-36.77	379.43	7.27	-29.50
CCOC1=CC=C(C([NH2+]CC=CC2=CC=NC=C2)C(=O)[O-])C=C1	REAL300018592888	0	43	0.0	-37.67	352.80	8.68	-28.99
CCOC1=CC=C(C(NCC2=CC=C(CC)C=N2)C(=O)[O-])C=C1	REAL300018592889	0	44	-1.0	-50.39	365.71	7.69	-42.70
CCOC1=CC=C(C([NH2+]CC2=CC=C(OC)C(OCCO)=C2)C(=O)[O-])C=C1	REAL300018592890	0	52	0.0	-38.55	418.72	6.19	-32.36
CCOC1=CC=C(C([NH2+]CC2=CC3=CN=CC=C3C=C2)C(=O)[O-])C=C1	REAL300018592891	0	45	0.0	-35.64	366.42	9.60	-26.04
CCOC1=CC=C(C([NH2+]CC2=C3OC(C)=CC3=CC=C2)C(=O)[O-])C=C1	REAL300018592892	0	46	0.0	-28.61	374.64	10.28	-18.33
CCOC1=CC=C(C([NH2+]CC2=CC=C(C(F)(F)F)C=C2F)C(=O)[O-])C=C1	REAL300018592893	0	43	0.0	-36.98	369.73	10.17	-26.81
CCOC1=CC=C(C(NCC2=CC=C(C(F)(F)F)C=C2F)C(=O)[O-])C=C1	REAL300018592893	1	42	-1.0	-48.12	370.67	9.07	-39.05
CCOC1=CC=C(C([NH2+]CC2=CC=C(OC(C)C)C(F)=C2)C(=O)[O-])C=C1	REAL300018592894	0	50	0.0	-38.27	402.25	10.09	-28.18
CCOC1=CC=C(C(NCC2=CC(C)=NN2C2CCCC2)C(=O)[O-])C=C1	REAL300018592895	0	52	-1.0	-48.51	415.89	9.20	-39.31
CCOC1=CC=C(C([NH2+]CC2=CC=NN2CC(F)F)C(=O)[O-])C=C1	REAL300018592896	0	43	0.0	-34.70	359.32	7.81	-26.89
CCOC1=CC=C(C(NCC2=CC=NN2CC(F)F)C(=O)[O-])C=C1	REAL300018592896	1	42	-1.0	-45.38	363.14	6.87	-38.51
CCOC1=CC=C(C([NH2+]CC2=CC3=C[NH+]=CC=C3N2)C(=O)[O-])C=C1	REAL300018592897	0	44	1.0	-68.61	356.80	7.83	-60.78
CCOC1=CC=C(C([NH2+]CC2=CN(C3=CC=CC(F)=C3)N=C2)C(=O)[O-])C=C1	REAL300018592898	0	47	0.0	-35.42	391.98	10.44	-24.98
CCOC1=CC=C(C(NCC2=CN(C3=CC=CC(F)=C3)N=C2)C(=O)[O-])C=C1	REAL300018592898	1	46	-1.0	-47.74	391.60	9.34	-38.40
CCOC1=CC=C(C(NCC2=NN(C3CCC3)C=C2)C(=O)[O-])C=C1	REAL300018592899	0	46	-1.0	-53.04	376.04	7.80	-45.24
CCOC1=CC=C(C(NCC2=NN(CC(F)F)C=C2)C(=O)[O-])C=C1	REAL300018592900	0	42	-1.0	-54.38	363.82	7.06	-47.32
CCOC1=CC=C(C(NCC2=NN(C3CC3(F)F)C=C2)C(=O)[O-])C=C1	REAL300018592901	0	43	-1.0	-62.85	373.69	7.57	-55.28
CCOC1=CC=C(C([NH2+]CC2=NN(C3CC3(F)F)C=C2)C(=O)[O-])C=C1	REAL300018592901	1	44	0.0	-32.71	371.36	8.58	-24.13
CCOC1=CC=C(C(NCC2=NC(C)=CN2C)C(=O)[O-])C=C1	REAL300018592902	0	42	-1.0	-53.44	347.80	7.04	-46.40
CCOC1=CC=C(C([NH2+]C2CC3CCCC(C3)C2)C(=O)[O-])C=C1	REAL300018592903	0	50	0.0	-33.07	359.65	9.91	-23.16
CCOC1=CC=C(C(NCC2=NN(C3CCCC3)C=C2)C(=O)[O-])C=C1	REAL300018592904	0	49	-1.0	-52.18	393.36	8.52	-43.66
CCOC1=CC=C(C([NH2+]CC2=C3OC=CC3=C(F)C=C2)C(=O)[O-])C=C1	REAL300018592905	0	43	0.0	-30.79	358.57	9.50	-21.29
CCOC1=CC=C(C([NH2+]CC2=C3OC=CC3=CC(Cl)=C2)C(=O)[O-])C=C1	REAL300018592906	0	43	0.0	-30.66	370.80	9.99	-20.67
CCOC1=CC=C(C([NH2+]C2CCN(CC3=CC=CC(OC)=C3)CC2)C(=O)[O-])C=C1	REAL300018592907	0	59	0.0	-33.01	446.74	8.81	-24.20
CCOC1=CC=C(C([NH2+]CC=CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018592908	0	44	0.0	-33.25	357.79	10.45	-22.80
CCOC1=CC=C(C(NCC2=NC3=CC(OC)=CC=C3S2)C(=O)[O-])C=C1	REAL300018592909	0	45	-1.0	-48.47	386.48	6.78	-41.69
CCOC1=CC=C(C(NCC2=NN(C)C(C3=CC=CO3)=C2)C(=O)[O-])C=C1	REAL300018592910	0	46	-1.0	-50.66	388.00	7.37	-43.29
CCOC1=CC=C(C([NH2+]CC2=CC=C(C3CCCCC3)C=C2)C(=O)[O-])C=C1	REAL300018592911	0	56	0.0	-31.31	428.60	12.97	-18.34
CCOC1=CC=C(C([NH2+]CC2=CN(C3CCC3)N=C2C)C(=O)[O-])C=C1	REAL300018592912	0	50	0.0	-34.25	394.46	9.52	-24.73
CCOC1=CC=C(C(NCC2=CN(C3CCC3)N=C2C)C(=O)[O-])C=C1	REAL300018592912	1	49	-1.0	-47.25	395.84	8.39	-38.86
CCOC1=CC=C(C([NH2+]CC=CC2=CC=CC=C2OC)C(=O)[O-])C=C1	REAL300018592913	0	48	0.0	-33.49	386.15	9.81	-23.68
CCOC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=CC=N3)N=C2)C(=O)[O-])C=C1	REAL300018592914	0	48	0.0	-36.62	394.61	9.46	-27.16
CCOC1=CC=C(C(NCC2=CC(C3=CC=CO3)=NN2C)C(=O)[O-])C=C1	REAL300018592915	0	46	-1.0	-46.32	389.66	7.31	-39.01
CCOC1=CC=C(C([NH2+]C2CCCN(C(C)(C)C)C2)C(=O)[O-])C=C1	REAL300018592916	0	54	0.0	-32.81	388.99	7.61	-25.20
CCOC1=CC=C(C([NH2+]CC2=CC=C(CC3=CC=CC=C3)C=C2)C(=O)[O-])C=C1	REAL300018592917	0	53	0.0	-32.85	428.22	13.59	-19.26
CCOC1=CC=C(C(NCC2=CC(C3=CC=CC=C3)=CC=N2)C(=O)[O-])C=C1	REAL300018592918	0	48	-1.0	-50.63	395.83	9.66	-40.97
CCOC1=CC=C(C([NH2+]C2CCC(C3=CC=C(C)C=C3)CC2)C(=O)[O-])C=C1	REAL300018592919	0	56	0.0	-30.64	417.73	12.89	-17.75
CCOC1=CC=C(C([NH2+]CC2=CC=C(CF)C=C2)C(=O)[O-])C=C1	REAL300018592920	0	43	0.0	-33.48	353.40	9.94	-23.54
CCOC1=CC=C(C([NH2+]CC2=CC=C3SC=CC3=C2)C(=O)[O-])C=C1	REAL300018592921	0	43	0.0	-33.73	363.67	10.52	-23.21
CCOC1=CC=C(C([NH2+]CC2=CC=C(C3=CC=NC=C3)C=C2)C(=O)[O-])C=C1	REAL300018592922	0	49	0.0	-35.59	394.84	10.79	-24.80
CCOC1=CC=C(C([NH2+]C(C)CC2=CN(C)N=C2)C(=O)[O-])C=C1	REAL300018592923	0	46	0.0	-40.79	363.42	8.16	-32.63
CCOC1=CC=C(C([NH2+]C2CC3CC=CCC3C2)C(=O)[O-])C=C1	REAL300018592924	0	48	0.0	-31.97	360.75	10.21	-21.76
CCOC1=CC=C(C([NH2+]CC2=CC=CC(C)=C2C(F)(F)F)C(=O)[O-])C=C1	REAL300018592925	0	46	0.0	-36.18	371.62	10.79	-25.39
C=CCN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(OCC)C=C2)C=N1	REAL300018592926	0	44	0.0	-36.24	361.96	8.31	-27.93
C=CCN1C=C(CNC(C(=O)[O-])C2=CC=C(OCC)C=C2)C=N1	REAL300018592926	1	43	-1.0	-49.64	364.93	7.34	-42.30
CCOC1=CC=C(C([NH2+]CC2=CC3=NNC=C3C=C2)C(=O)[O-])C=C1	REAL300018592927	0	43	0.0	-35.29	352.98	7.86	-27.43
CCOC1=CC=C(C([NH2+]CC2=CC=C(C(C)CC)C=C2)C(=O)[O-])C=C1	REAL300018592928	0	52	0.0	-30.98	404.09	11.72	-19.26
CCOC1=CC=C(C([NH2+]C2CCC3(C2)CCOCC3)C(=O)[O-])C=C1	REAL300018592929	0	51	0.0	-34.46	376.85	8.38	-26.08
CCOC1=CC=C(C(NCC2=NC=C(CC3=CC=CC=C3)N2C)C(=O)[O-])C=C1	REAL300018592930	0	52	-1.0	-47.79	425.84	10.56	-37.23
CCOC1=CC=C(C([NH2+]CC2=CC=CC3=C2CCCC3)C(=O)[O-])C=C1	REAL300018592931	0	50	0.0	-29.53	381.12	11.51	-18.02
CCOC1=CC=C(C([NH2+]CC(C)=CC2=CC(F)=CC(F)=C2)C(=O)[O-])C=C1	REAL300018592932	0	47	0.0	-35.03	385.30	11.00	-24.03
CCOC1=CC=C(C([NH2+]CC2=CC=C(N3C=CN=N3)C=C2)C(=O)[O-])C=C1	REAL300018592933	0	46	0.0	-43.52	377.79	9.04	-34.48
CCOC1=CC=C(C([NH2+]CC2=C(C)C3=CC=CC=C3C=C2)C(=O)[O-])C=C1	REAL300018592934	0	49	0.0	-30.46	378.66	11.74	-18.72
CCOC1=CC=C(C([NH2+]CC2=CN(C(C)(C)C)N=C2C(C)C)C(=O)[O-])C=C1	REAL300018592935	0	58	0.0	-33.30	451.13	10.78	-22.52
CCOC1=CC=C(C(NCC2=CN(C(C)(C)C)N=C2C(C)C)C(=O)[O-])C=C1	REAL300018592935	1	57	-1.0	-50.92	452.99	9.75	-41.17
CCOC1=CC=C(C([NH2+]CC2=CC=C3NC=CC3=C2OC)C(=O)[O-])C=C1	REAL300018592936	0	48	0.0	-29.05	386.37	8.60	-20.45
CCOC1=CC=C(C([NH2+]CC2=CC=C(N3CCC(O)C3)C=C2)C(=O)[O-])C=C1	REAL300018592937	0	53	0.0	-33.13	413.04	6.14	-26.99
CCCN1N=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(OCC)C=C2)=C1C	REAL300018592938	0	49	0.0	-31.19	389.77	8.98	-22.21
CCOC1=CC=C(C([NH2+]CC2=CN=C(N3C=CC=N3)C(C)=C2)C(=O)[O-])C=C1	REAL300018592939	0	49	0.0	-37.43	398.31	10.50	-26.93
CCOC1=CC=C(C([NH2+]C2CCC2CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300018592940	0	50	0.0	-33.10	385.29	11.86	-21.24
CCCN1N=C(C)C=C1CNC(C(=O)[O-])C1=CC=C(OCC)C=C1	REAL300018592941	0	48	-1.0	-45.70	393.18	7.98	-37.72
CCOC1=CC=C(C(NCC2=CN=C(C(C)(C)C)O2)C(=O)[O-])C=C1	REAL300018592942	0	47	-1.0	-46.20	385.58	5.53	-40.67
CSC1=CC=CC=C1CC(C)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592943	0	50	0.0	-34.25	379.84	13.03	-21.22
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CC(C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21)CC1=CC=CC=C1	REAL300018592945	0	49	0.0	-37.55	370.15	12.42	-25.13
O=C([O-])C([NH2+]CC1=CN(CC2=CC=CN=C2)N=N1)C1CCC2=CC=CC=C21	REAL300018592946	0	48	0.0	-40.61	383.40	9.51	-31.10
CCC1CCCC(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C1	REAL300018592947	0	52	0.0	-29.41	366.44	11.86	-17.55
COC1CCC([NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)CC1	REAL300018592948	0	47	0.0	-30.62	341.50	9.29	-21.33
CC1CCCCC1C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592949	0	49	0.0	-26.00	350.54	11.28	-14.72
CC(C)C1=CN=C(CNC(C(=O)[O-])C2CCC3=CC=CC=C32)S1	REAL300018592950	0	44	-1.0	-48.33	364.41	8.88	-39.45
CC(C)C1=CN=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)S1	REAL300018592950	1	45	0.0	-23.37	358.54	10.24	-13.13
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)(F)F)C(F)=C1)C1CCC2=CC=CC=C21	REAL300018592951	0	47	0.0	-32.15	392.22	11.33	-20.82
O=C([O-])C([NH2+]CC=CC1=CC=C(F)C=C1F)C1CCC2=CC=CC=C21	REAL300018592952	0	44	0.0	-34.12	355.50	11.89	-22.23
CCN1CCC([NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)CC1	REAL300018592953	0	48	0.0	-27.60	347.23	8.20	-19.40
CC[NH+]1CCC([NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)CC1	REAL300018592953	1	49	1.0	-82.04	345.28	10.28	-71.76
O=C([O-])C([NH2+]C1CCC2=CC=CC=C2C1)C1CCC2=CC=CC=C21	REAL300018592954	0	47	0.0	-39.30	347.70	11.88	-27.42
CCCCCC(CCCCC)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592955	0	60	0.0	-28.68	417.35	13.70	-14.98
COC1=CC=C2CCC([NH2+]C(C(=O)[O-])C3CCC4=CC=CC=C43)CC2=C1	REAL300018592956	0	51	0.0	-31.20	380.46	11.36	-19.84
CC1(C)CCCC([NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C1	REAL300018592957	0	49	0.0	-37.21	343.60	10.63	-26.58
CCC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592958	0	46	0.0	-28.97	336.54	11.10	-17.87
CCC(CC1=CC=C(C)C=C1)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592959	0	52	0.0	-32.43	379.56	12.82	-19.61
CCCC(CCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592960	0	55	0.0	-30.75	393.06	13.57	-17.18
O=C([O-])C([NH2+]CC1=C(Br)C=CS1)C1CCC2=CC=CC=C21	REAL300018592961	0	37	0.0	-33.11	323.31	10.00	-23.11
CC(CCC1=CC=C2OCOC2=C1)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592962	0	52	0.0	-43.45	393.77	11.15	-32.30
CC(CCC1=CC=C(O)C=C1)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592963	0	50	0.0	-30.22	380.43	9.76	-20.46
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=C1OC	REAL300018592964	0	54	0.0	-47.02	403.69	10.92	-36.10
CC(CCC1=CC=C(OC(F)F)C=C1)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592965	0	53	0.0	-32.58	406.02	12.18	-20.40
COC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=C1	REAL300018592966	0	53	0.0	-32.64	394.22	11.89	-20.75
CC(CCC1=CC=CO1)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592967	0	46	0.0	-31.17	345.04	10.67	-20.50
CC(CC1=CC=C(F)C=C1)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592968	0	46	0.0	-42.68	354.84	11.76	-30.92
CC(CCN1C=CC=N1)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592969	0	46	0.0	-35.50	343.31	9.71	-25.79
CC(CC1=CC=C(Cl)C=C1)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592970	0	46	0.0	-41.79	366.04	12.28	-29.51
CC(CCC1=CC=C(F)C=C1)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592971	0	49	0.0	-32.04	373.17	12.67	-19.37
CC=CCOC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=C1	REAL300018592972	0	60	0.0	-29.74	455.38	14.28	-15.46
CC(CC1CCOCC1)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592973	0	50	0.0	-37.02	357.19	9.39	-27.63
CC(CCC1CCCCC1)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592974	0	55	0.0	-36.01	390.99	12.66	-23.35
CC(CCC1=CC=CC=C1F)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592975	0	49	0.0	-33.62	373.27	12.52	-21.10
CC(CC1CCCC1)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592976	0	49	0.0	-29.10	354.43	11.31	-17.79
CC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592977	0	49	0.0	-43.07	387.16	12.69	-30.38
CC(C)C1=CC=C(CC[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=C1	REAL300018592978	0	52	0.0	-30.17	394.27	13.20	-16.97
CC(CC1CCOC1)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592979	0	47	0.0	-34.10	333.24	9.01	-25.09
O=C([O-])C([NH2+]C1CCC(C(F)(F)F)CC1)C1CCC2=CC=CC=C21	REAL300018592980	0	46	0.0	-42.83	346.99	10.66	-32.17
CC1CC([NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)CN(CC2=CC=CC=C2)C1	REAL300018592981	0	58	0.0	-30.54	421.43	11.86	-18.68
CC1=CN2C=C(C[NH2+]C(C(=O)[O-])C3CCC4=CC=CC=C43)N=C2C=C1	REAL300018592982	0	46	0.0	-33.49	358.77	12.11	-21.38
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=C(Cl)C=C2)S1)C1CCC2=CC=CC=C21	REAL300018592983	0	46	0.0	-26.74	394.29	12.03	-14.71
CC(CCC(C)(C)C)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592984	0	51	0.0	-35.93	365.53	11.15	-24.78
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CC(C)N1C=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)N=N1	REAL300018592989	0	45	0.0	-35.14	347.46	8.83	-26.31
CN(C)CC1=CC(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=NO1	REAL300018592990	0	47	0.0	-23.66	364.72	7.46	-16.20
C[NH+](C)CC1=CC(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=NO1	REAL300018592990	1	48	1.0	-64.58	368.15	10.00	-54.58
CC1=CC=CC=C1N1C=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)N=N1	REAL300018592991	0	49	0.0	-26.59	389.23	11.30	-15.29
CCOC1CC([NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C1SC	REAL300018592992	0	48	0.0	-24.75	365.72	10.78	-13.97
COCCOCC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=C1	REAL300018592993	0	54	0.0	-30.01	425.03	10.65	-19.36
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COC1=CC=C(F)C=C1C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018592996	0	44	0.0	-35.51	344.78	9.82	-25.69
CC1(C2=CC=CC=C2)CC([NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C1	REAL300018592997	0	50	0.0	-27.91	375.66	12.79	-15.12
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CC1=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=CS1	REAL300018593000	0	40	0.0	-24.94	319.64	10.35	-14.59
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=C1F	REAL300018593511	0	43	0.0	-30.69	341.78	11.27	-19.42
CC(C)=CCCC(C)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593513	0	49	0.0	-28.30	363.81	11.64	-16.66
CC1(C)CC([NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)CC(C)(C)C1	REAL300018593514	0	55	0.0	-27.97	380.53	11.76	-16.21
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593515	0	53	0.0	-32.06	399.03	13.08	-18.98
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C(Cl)=C1OC	REAL300018593516	0	48	0.0	-32.25	388.86	10.34	-21.91
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CCCCCCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=C1	REAL300018593520	0	62	0.0	-28.85	474.09	14.86	-13.99
CC(C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21)CC1=CC=C(C(C)(C)C)C=C1	REAL300018593521	0	61	0.0	-28.31	448.14	14.94	-13.37
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CC1CC(C)CC([NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C1	REAL300018593525	0	49	0.0	-24.71	348.03	11.33	-13.38
CC(C)CC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=C1	REAL300018593526	0	52	0.0	-35.44	392.04	13.06	-22.38
CC1=CC=C(C2=CC=CC(C[NH2+]C(C(=O)[O-])C3CCC4=CC=CC=C43)=C2)C=C1	REAL300018593527	0	53	0.0	-26.45	408.16	14.57	-11.88
CC1=CC(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=CC(C)=C1	REAL300018593528	0	46	0.0	-25.38	355.36	11.81	-13.57
COC1=CC=C(Br)C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=C1	REAL300018593529	0	44	0.0	-22.90	357.47	10.36	-12.54
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=C1[N+](=O)[O-]	REAL300018593530	0	46	0.0	-33.72	370.58	11.30	-22.42
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CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=C1	REAL300018593532	0	53	0.0	-29.41	411.23	14.66	-14.75
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CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=C1OCC	REAL300018593534	0	54	0.0	-29.96	417.51	11.60	-18.36
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)CC1	REAL300018593535	0	52	0.0	-27.64	364.95	12.01	-15.63
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CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=C1	REAL300018593541	0	46	0.0	-35.96	375.19	8.21	-27.75
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=C1	REAL300018593542	0	54	0.0	-28.88	422.70	13.75	-15.13
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593543	0	53	0.0	-27.80	403.43	11.89	-15.91
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CC(C)CCCC(C)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593547	0	51	0.0	-28.41	372.66	11.74	-16.67
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)S1	REAL300018593548	0	43	0.0	-26.83	344.00	11.63	-15.20
CN1C2=CC=CC=C2N=C1C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593549	0	46	0.0	-43.88	358.09	10.74	-33.14
O=C([O-])C([NH2+]CC1=CC=C2OCCC2=C1)C1CCC2=CC=CC=C21	REAL300018593550	0	45	0.0	-28.04	348.43	10.32	-17.72
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O=C([O-])C([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1CCC2=CC=CC=C21	REAL300018593552	0	51	0.0	-28.99	384.18	10.83	-18.16
CS(=O)(=O)NC1=CC=CC(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=C1	REAL300018593553	0	48	0.0	-32.82	387.48	7.55	-25.27
O=C([O-])C([NH2+]CC1=C2C=CNC2=CC=C1)C1CCC2=CC=CC=C21	REAL300018593554	0	44	0.0	-26.44	342.65	10.48	-15.96
O=C([O-])C([NH2+]CC1=CC=C2C=CNC2=C1)C1CCC2=CC=CC=C21	REAL300018593555	0	44	0.0	-30.02	346.79	10.74	-19.28
CC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593556	0	43	0.0	-28.02	339.49	11.12	-16.90
O=C([O-])C([NH2+]CC1=CC=CC2=C1OC(F)(F)O2)C1CCC2=CC=CC=C21	REAL300018593557	0	43	0.0	-45.84	349.84	9.50	-36.34
CC1(C)CCC2=CC(C[NH2+]C(C(=O)[O-])C3CCC4=CC=CC=C43)=CC=C2O1	REAL300018593558	0	54	0.0	-36.57	401.82	12.19	-24.38
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593559	0	55	0.0	-35.76	389.14	13.19	-22.57
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1CCC2=CC=CC=C21	REAL300018593560	0	49	0.0	-32.42	384.39	12.22	-20.20
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1CCC2=CC=CC=C21	REAL300018593561	0	49	0.0	-40.48	380.63	12.02	-28.46
C[NH+]1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3CCC4=CC=CC=C43)C=C2)CC1	REAL300018593562	0	58	1.0	-76.63	422.34	11.48	-65.15
CN1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3CCC4=CC=CC=C43)C=C2)CC1	REAL300018593562	1	57	0.0	-26.91	421.75	9.20	-17.71
O=C([O-])C([NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1)C1CCC2=CC=CC=C21	REAL300018593563	0	49	0.0	-30.65	391.80	9.47	-21.18
O=C([O-])C([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1CCC2=CC=CC=C21	REAL300018593564	0	50	0.0	-41.48	373.14	8.19	-33.29
O=C([O-])C([NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1)C1CCC2=CC=CC=C21	REAL300018593565	0	55	0.0	-28.19	422.93	11.64	-16.55
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=C2Cl)CC1)C1CCC2=CC=CC=C21	REAL300018593566	0	55	0.0	-27.09	422.69	11.72	-15.37
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=N2)CC1)C1CCC2=CC=CC=C21	REAL300018593567	0	54	0.0	-36.97	399.97	8.89	-28.08
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)C1CCC2=CC=CC=C21	REAL300018593568	0	47	0.0	-30.08	380.42	11.86	-18.22
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1CCC2=CC=CC=C21	REAL300018593569	0	47	0.0	-29.67	390.73	12.31	-17.36
CC(C)(C)N1C=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=N1	REAL300018593570	0	49	0.0	-27.63	377.93	10.40	-17.23
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)C1CCC2=CC=CC=C21	REAL300018593571	0	47	0.0	-32.17	386.17	11.40	-20.77
O=C([O-])C([NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1)C1CCC2=CC=CC=C21	REAL300018593572	0	60	1.0	-64.09	447.03	13.68	-50.41
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1)C1CCC2=CC=CC=C21	REAL300018593573	0	47	0.0	-25.35	397.12	13.78	-11.57
O=C([O-])C([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1CCC2=CC=CC=C21	REAL300018593574	0	50	0.0	-29.08	381.56	10.37	-18.71
O=C([O-])C([NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1)C1CCC2=CC=CC=C21	REAL300018593575	0	53	0.0	-30.44	416.55	12.46	-17.98
O=C([O-])C([NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1)C1CCC2=CC=CC=C21	REAL300018593576	0	53	0.0	-31.34	419.20	12.16	-19.18
C[NH+](C)CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=C1	REAL300018593577	0	56	1.0	-64.41	423.48	12.38	-52.03
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=C1	REAL300018593578	0	51	0.0	-27.67	395.24	10.41	-17.26
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=C1Cl	REAL300018593579	0	44	0.0	-28.39	360.59	10.41	-17.98
O=C([O-])C([NH2+]CC1=CSC(C2=CC=CC=N2)=N1)C1CCC2=CC=CC=C21	REAL300018593580	0	45	0.0	-36.31	370.67	9.87	-26.44
COC1=NC=C(Br)C=C1C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593581	0	43	0.0	-28.57	362.03	8.09	-20.48
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593582	0	43	0.0	-30.67	340.94	7.36	-23.31
O=C([O-])C([NH2+]CC1=CC=C(Br)C=N1)C1CCC2=CC=CC=C21	REAL300018593583	0	39	0.0	-24.35	331.46	9.34	-15.01
O=C([O-])C([NH2+]CC1=CN=C(N2CCOCC2)S1)C1CCC2=CC=CC=C21	REAL300018593584	0	49	0.0	-28.84	388.58	8.03	-20.81
O=C([O-])C([NH2+]CC1=CC=CC2=NC=CC=C12)C1CCC2=CC=CC=C21	REAL300018593585	0	45	0.0	-29.57	347.09	10.85	-18.72
O=C([O-])C([NH2+]CC1=CC=CC(OCC(F)(F)F)=C1)C1CCC2=CC=CC=C21	REAL300018593586	0	47	0.0	-28.08	381.19	11.61	-16.47
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)S1	REAL300018593587	0	39	0.0	-27.73	321.86	8.53	-19.20
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCO2)C1CCC2=CC=CC=C21	REAL300018593588	0	46	0.0	-29.62	358.08	9.79	-19.83
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCCO2)C1CCC2=CC=CC=C21	REAL300018593589	0	49	0.0	-30.99	372.37	10.51	-20.48
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)C1CCC2=CC=CC=C21	REAL300018593590	0	47	0.0	-31.17	370.80	12.72	-18.45
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C1CCC2=CC=CC=C21	REAL300018593591	0	47	0.0	-42.05	368.62	12.55	-29.50
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1)C1CCC2=CC=CC=C21	REAL300018593592	0	48	0.0	-40.51	382.56	11.65	-28.86
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CC(C)C1CC([NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)CCO1	REAL300018593713	0	50	0.0	-33.24	353.49	9.69	-23.55
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CC(C)CC(C)CC(C)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593716	0	54	0.0	-28.12	384.67	12.08	-16.04
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CC(C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21)C1CCCCC1	REAL300018593721	0	52	0.0	-36.70	369.23	11.82	-24.88
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CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C(C)=C1	REAL300018593724	0	50	0.0	-26.73	377.97	11.32	-15.41
COC1=CC(C)=CC=C1C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593725	0	47	0.0	-28.35	364.95	10.73	-17.62
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CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)S1	REAL300018593730	0	46	0.0	-26.77	365.50	12.41	-14.36
CC(C)N1C=CN=C1C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593731	0	46	0.0	-30.42	351.26	10.76	-19.66
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COC1=CC(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=CC=C1Cl	REAL300018593734	0	44	0.0	-28.54	357.93	10.33	-18.21
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CCC1=NN(C)C=C1C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593739	0	46	0.0	-28.79	355.78	9.60	-19.19
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CCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=C1	REAL300018593741	0	46	0.0	-27.14	357.95	11.99	-15.15
COC1=NC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)S1	REAL300018593742	0	40	0.0	-27.63	332.68	6.19	-21.44
O=C([O-])C([NH2+]C1CC2=CC=C(Cl)C=C2C1)C1CCC2=CC=CC=C21	REAL300018593743	0	44	0.0	-38.46	347.45	11.96	-26.50
O=C([O-])C([NH2+]CC1=CC2=C(C=N1)OCCO2)C1CCC2=CC=CC=C21	REAL300018593744	0	45	0.0	-40.21	350.27	7.72	-32.49
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CC1=CC=CN2C(C[NH2+]C(C(=O)[O-])C3CCC4=CC=CC=C43)=CN=C12	REAL300018593746	0	46	0.0	-36.30	362.92	11.47	-24.83
CCN1N=CN=C1C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593747	0	42	0.0	-30.73	324.64	9.54	-21.19
CN1C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=CN=C1Cl	REAL300018593748	0	40	0.0	-30.40	331.50	9.45	-20.95
CN1C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=CN=C1Br	REAL300018593749	0	40	0.0	-30.44	335.80	9.47	-20.97
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=N1)C1CCC2=CC=CC=C21	REAL300018593750	0	46	0.0	-26.01	371.86	10.39	-15.62
O=C([O-])C([NH2+]CC1=CC(C(F)(F)F)=NN1)C1CCC2=CC=CC=C21	REAL300018593751	0	40	0.0	-31.97	336.47	8.05	-23.92
O=C([O-])C([NH2+]CC1=CC2=C(F)C=CC=C2N1)C1CCC2=CC=CC=C21	REAL300018593752	0	44	0.0	-27.08	350.93	10.51	-16.57
O=C([O-])C([NH2+]CC1=CC2=CC=C(F)C=C2N1)C1CCC2=CC=CC=C21	REAL300018593753	0	44	0.0	-29.92	353.46	10.59	-19.33
CCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=N1	REAL300018593754	0	46	0.0	-40.78	359.87	7.96	-32.82
CC1=C(Cl)C=CC=C1C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593755	0	43	0.0	-27.18	340.71	11.53	-15.65
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2S1)C1CCC2=CC=CC=C21	REAL300018593756	0	42	0.0	-40.59	345.84	10.12	-30.47
CC1=CC=CC2=NC=C(C[NH2+]C(C(=O)[O-])C3CCC4=CC=CC=C43)N21	REAL300018593757	0	46	0.0	-31.34	350.56	11.47	-19.87
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593758	0	52	0.0	-29.50	399.17	11.29	-18.21
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593759	0	52	0.0	-27.70	386.80	12.49	-15.21
C=CCCCCC(C)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593760	0	49	0.0	-28.46	367.90	11.78	-16.68
CC1=CC(Cl)=CC(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=C1	REAL300018593761	0	43	0.0	-26.12	352.63	11.86	-14.26
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=C1	REAL300018593762	0	47	0.0	-28.68	369.55	10.42	-18.26
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593763	0	52	0.0	-25.16	367.44	9.57	-15.59
O=C([O-])C([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C1CCC2=CC=CC=C21	REAL300018593764	0	45	0.0	-31.60	362.59	11.02	-20.58
CC1=CC(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=CC2=CC=CN=C12	REAL300018593765	0	48	0.0	-28.85	371.50	12.11	-16.74
CC(C)C1CCCC([NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C1	REAL300018593766	0	52	0.0	-24.67	358.66	12.24	-12.43
CC1=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)SN=N1	REAL300018593767	0	38	0.0	-28.88	314.32	7.73	-21.15
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=C1C	REAL300018593768	0	53	0.0	-26.47	405.33	12.25	-14.22
COC1=C(C)C=NC(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=C1C	REAL300018593769	0	49	0.0	-23.04	371.46	9.70	-13.34
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593770	0	50	0.0	-32.16	387.55	12.01	-20.15
CCC1CCCC([NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C1	REAL300018593771	0	49	0.0	-30.71	345.33	11.16	-19.55
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)S1	REAL300018593772	0	43	0.0	-31.66	365.63	7.18	-24.48
NC1=C(F)C=CC=C1C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593773	0	42	0.0	-26.46	328.37	8.79	-17.67
CC1CC([NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)CCN1CC1=CC=CC=C1	REAL300018593774	0	58	0.0	-27.83	419.43	12.12	-15.71
CC1CC([NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)CC[N@@H+]1CC1=CC=CC=C1	REAL300018593774	1	59	1.0	-75.71	416.65	14.03	-61.68
CC1CC([NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)CC[N@H+]1CC1=CC=CC=C1	REAL300018593774	1	59	1.0	-71.59	414.61	13.28	-58.31
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O=C([O-])C([NH2+]CC1=NC(Cl)=CS1)C1CCC2=CC=CC=C21	REAL300018593778	0	36	0.0	-24.21	312.17	8.51	-15.70
COC1=NSC(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=C1	REAL300018593779	0	40	0.0	-37.17	327.56	6.31	-30.86
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CCN(CC)C1=CC=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=C1F	REAL300018593781	0	54	0.0	-26.57	411.67	11.54	-15.03
COC1=CC(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=C(SC)C=C1OC	REAL300018593782	0	52	0.0	-28.71	407.98	10.68	-18.03
CN(C)C1=CC=C(N2CCC([NH2+]C(C(=O)[O-])C3CCC4=CC=CC=C43)CC2)C=C1	REAL300018593783	0	60	0.0	-29.78	433.42	11.38	-18.40
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593784	0	51	0.0	-30.13	386.09	13.03	-17.10
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CC(C)(C)C1=CN=CC(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=C1	REAL300018593933	0	51	0.0	-26.23	381.66	11.41	-14.82
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CN1C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=NC2=C1CCCC2	REAL300018593935	0	50	0.0	-32.28	373.99	11.63	-20.65
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CCOC1=CC=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593940	0	47	0.0	-26.59	377.14	11.73	-14.86
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CCC(C)N1N=CC=C1C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593942	0	49	0.0	-26.11	373.86	10.26	-15.85
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COC1=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=CC=C1C(C)(C)C	REAL300018593945	0	56	0.0	-23.31	403.49	12.16	-11.15
CN1C=C(Br)N=C1C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593946	0	40	0.0	-24.16	331.78	9.80	-14.36
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=N1	REAL300018593947	0	46	0.0	-37.89	356.92	7.76	-30.13
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COC1=CC=CC(C2CC([NH2+]C(C(=O)[O-])C3CCC4=CC=CC=C43)C2)=C1	REAL300018593949	0	51	0.0	-30.28	383.55	11.50	-18.78
CC1=NOC(C2CC([NH2+]C(C(=O)[O-])C3CCC4=CC=CC=C43)C2)=N1	REAL300018593950	0	45	0.0	-52.12	348.52	7.79	-44.33
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CCCN1C=NC=C1C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593952	0	46	0.0	-33.05	351.99	11.25	-21.80
O=C([O-])C([NH2+]CC=CC1=CC=C2OCOC2=C1)C1CCC2=CC=CC=C21	REAL300018593953	0	47	0.0	-41.39	370.50	10.33	-31.06
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COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C(C)=C1	REAL300018593955	0	53	0.0	-33.74	395.35	11.78	-21.96
CCC1=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C=NN1CC	REAL300018593956	0	49	0.0	-25.66	374.54	10.50	-15.16
CC1=C(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C(C(F)(F)F)=CO1	REAL300018593957	0	43	0.0	-22.36	352.90	10.45	-11.91
CC(F)(F)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=C1	REAL300018593958	0	46	0.0	-35.22	364.42	11.89	-23.33
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COC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C(C)=C1	REAL300018593960	0	56	0.0	-40.64	408.74	12.16	-28.48
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CC1CCC([NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)CC2=CC=CC=C21	REAL300018593962	0	53	0.0	-32.99	376.67	12.84	-20.15
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CCOC1=CC(CCC(C)[NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)=CC=C1O	REAL300018593964	0	57	0.0	-34.43	429.36	10.64	-23.79
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O=C([O-])C([NH2+]CC1=NN(C2CC2(F)F)C=C1)C1CCC2=CC=CC=C21	REAL300018593983	0	44	0.0	-43.60	357.13	9.80	-33.80
O=C([O-])C([NH2+]C1CC2CCCC(C2)C1)C1CCC2=CC=CC=C21	REAL300018593984	0	50	0.0	-32.28	342.78	11.15	-21.13
O=C([O-])C([NH2+]CC1=NN(C2CCCC2)C=C1)C1CCC2=CC=CC=C21	REAL300018593985	0	50	0.0	-38.79	375.08	10.65	-28.14
O=C([O-])C([NH2+]CC1=C2OC=CC2=C(F)C=C1)C1CCC2=CC=CC=C21	REAL300018593986	0	43	0.0	-32.13	348.94	10.97	-21.16
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC(Cl)=C1)C1CCC2=CC=CC=C21	REAL300018593987	0	43	0.0	-28.39	354.49	11.77	-16.62
COC1=CC=CC(CN2CCC([NH2+]C(C(=O)[O-])C3CCC4=CC=CC=C43)CC2)=C1	REAL300018593988	0	59	0.0	-34.73	429.26	10.39	-24.34
O=C([O-])C([NH2+]CC=CC1=CC=CC=C1)C1CCC2=CC=CC=C21	REAL300018593989	0	44	0.0	-36.90	345.44	11.72	-25.18
COC1=CC=C2SC(C[NH2+]C(C(=O)[O-])C3CCC4=CC=CC=C43)=NC2=C1	REAL300018593990	0	46	0.0	-32.49	376.36	9.30	-23.19
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COC1=CC=CC=C1C=CC[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593994	0	48	0.0	-31.62	371.96	11.15	-20.47
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CN1N=C(C2=CC=CO2)C=C1C[NH2+]C(C(=O)[O-])C1CCC2=CC=CC=C21	REAL300018593996	0	47	0.0	-31.55	375.85	9.74	-21.81
CC(C)(C)N1CCCC([NH2+]C(C(=O)[O-])C2CCC3=CC=CC=C32)C1	REAL300018593997	0	54	0.0	-30.11	375.31	9.13	-20.98
O=C([O-])C([NH2+]CC1=CC=C(CC2=CC=CC=C2)C=C1)C1CCC2=CC=CC=C21	REAL300018593998	0	53	0.0	-28.00	413.20	15.41	-12.59
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=CC=N1)C1CCC2=CC=CC=C21	REAL300018593999	0	49	0.0	-30.02	380.01	12.54	-17.48
CC1=CC=C(C2CCC([NH2+]C(C(=O)[O-])C3CCC4=CC=CC=C43)CC2)C=C1	REAL300018594000	0	56	0.0	-39.93	407.81	13.91	-26.02
CC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1F	REAL300018605232	0	43	0.0	-70.52	348.47	11.26	-59.26
CC1(C)CCCCC1[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605233	0	49	0.0	-57.72	347.75	10.98	-46.74
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC(Cl)=CC=C2[N+](=O)[O-])C1	REAL300018605235	0	42	0.0	-62.87	358.28	11.62	-51.25
CC(C)=CCCC(C)[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605236	0	49	0.0	-56.67	362.87	11.32	-45.35
CC1(C)CC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CC(C)(C)C1	REAL300018605237	0	55	0.0	-56.94	384.43	11.56	-45.38
CC(CCC1=CNC2=CC=CC=C12)[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605238	0	53	0.0	-64.49	410.48	12.72	-51.77
COC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C(Cl)=C1OC	REAL300018605239	0	48	0.0	-64.43	396.40	10.33	-54.10
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C(C3=CC=CS3)C=C2)C1	REAL300018605240	0	47	0.0	-64.65	385.49	13.06	-51.59
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC3=CC=CC=C3S2)C1	REAL300018605241	0	43	0.0	-62.24	355.92	11.99	-50.25
CC(C)OC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1	REAL300018605242	0	50	0.0	-67.18	391.04	11.40	-55.78
CCCCCCCOC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1	REAL300018605243	0	62	0.0	-63.29	476.89	14.55	-48.74
CC(C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018605244	0	61	0.0	-60.35	451.00	14.75	-45.60
CC1=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=CC=C1F	REAL300018605245	0	43	0.0	-66.45	345.24	11.16	-55.29
CC1CCC(C)C([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C1	REAL300018605246	0	49	0.0	-61.81	344.51	11.09	-50.72
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=C3NC=CC3=CC=C2)C1	REAL300018605247	0	44	0.0	-64.07	349.49	10.44	-53.63
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CSC([N+](=O)[O-])=C2)C1	REAL300018605248	0	39	0.0	-82.10	341.81	10.35	-71.75
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=CC=C2N2CCOCC2)C1	REAL300018605249	0	53	0.0	-58.46	402.70	10.01	-48.45
CC1CC(C)CC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C1	REAL300018605250	0	49	0.0	-58.93	355.40	10.91	-48.02
CC(C)CC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1	REAL300018605251	0	52	0.0	-59.99	399.09	13.07	-46.92
CC1=CC=C(C2=CC=CC(C[NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)=C2)C=C1	REAL300018605252	0	53	0.0	-64.15	414.01	14.53	-49.62
CC1=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=CC(C)=C1	REAL300018605253	0	46	0.0	-60.82	360.86	11.75	-49.07
COC1=CC=C(Br)C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605254	0	44	0.0	-64.87	366.62	10.42	-54.45
COC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1[N+](=O)[O-]	REAL300018605255	0	46	0.0	-77.85	377.27	11.29	-66.56
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC(Cl)=CC(Cl)=C2)C1	REAL300018605256	0	40	0.0	-65.50	351.40	11.40	-54.10
CC1=CC=CC(C)=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605257	0	46	0.0	-64.06	354.88	11.61	-52.45
CC1=CC=CC=C1C1=CC=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605258	0	53	0.0	-63.48	414.59	14.54	-48.94
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=CC(OC(F)F)=C2)C1	REAL300018605259	0	44	0.0	-66.32	357.78	10.04	-56.28
CCOC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1OCC	REAL300018605260	0	54	0.0	-67.19	420.57	11.48	-55.71
CC(C)C1CCC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CC1	REAL300018605261	0	52	0.0	-55.11	366.31	11.75	-43.36
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)C1	REAL300018605262	0	43	0.0	-69.20	370.32	11.86	-57.34
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C(F)C=C2Br)C1	REAL300018605263	0	40	0.0	-70.08	343.60	11.20	-58.88
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C3OC(F)(F)OC3=C2)C1	REAL300018605264	0	43	0.0	-78.01	361.36	9.65	-68.36
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=NC3=CC=CC=C23)C1	REAL300018605265	0	45	0.0	-73.84	358.19	10.81	-63.03
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=CC(OC(F)(F)F)=C2)C1	REAL300018605266	0	44	0.0	-71.14	367.73	10.34	-60.80
CS(=O)(=O)C1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1	REAL300018605267	0	46	0.0	-78.67	382.43	8.07	-70.60
COC1=CC=CC=C1C1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1	REAL300018605268	0	54	0.0	-68.01	429.94	13.60	-54.41
CC(CCOCC1=CC=CC=C1)[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605269	0	53	0.0	-58.72	408.93	11.83	-46.89
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)C1	REAL300018605270	0	47	0.0	-63.14	376.23	12.63	-50.51
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)C1	REAL300018605271	0	50	0.0	-68.53	412.69	14.49	-54.04
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)C1	REAL300018605272	0	50	0.0	-65.28	409.43	14.38	-50.90
CC(C)CCCC(C)[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605273	0	51	0.0	-59.77	379.19	11.70	-48.07
COC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C2=CC=CC=C12	REAL300018605274	0	50	0.0	-70.38	391.07	12.04	-58.34
CCC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)S1	REAL300018605275	0	43	0.0	-60.16	351.70	11.13	-49.03
CN1C2=CC=CC=C2N=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605276	0	46	0.0	-69.17	368.43	10.91	-58.26
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C3OCCC3=C2)C1	REAL300018605277	0	45	0.0	-65.89	354.01	10.28	-55.61
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CSC(Br)=C2)C1	REAL300018605278	0	37	0.0	-63.63	329.79	10.13	-53.50
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=CC=C2OCC2=CC=NC=C2)C1	REAL300018605279	0	53	0.0	-61.86	426.53	12.10	-49.76
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=CC=C2OCC2=CC=CN=C2)C1	REAL300018605280	0	53	0.0	-61.25	426.45	12.12	-49.13
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C(N3CCCC3)N=C2)C1	REAL300018605281	0	51	0.0	-66.13	391.95	10.31	-55.82
CS(=O)(=O)NC1=CC=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605282	0	48	0.0	-78.09	395.12	7.27	-70.82
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=C3C=CNC3=CC=C2)C1	REAL300018605283	0	44	0.0	-64.67	352.93	10.57	-54.10
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C3C=CNC3=C2)C1	REAL300018605284	0	44	0.0	-64.03	349.48	10.47	-53.56
CC(CC1=CC=CS1)[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605285	0	43	0.0	-59.07	342.83	10.85	-48.22
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=CC3=C2OC(F)(F)O3)C1	REAL300018605286	0	43	0.0	-63.86	357.58	9.53	-54.33
CC1=CC(F)=CC=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605287	0	43	0.0	-69.16	342.94	11.22	-57.94
CC1(C)CCC2=CC(C[NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)=CC=C2O1	REAL300018605288	0	54	0.0	-69.08	412.24	12.35	-56.73
CC(CC(C)(C)C1=CC=CC=C1)[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605289	0	55	0.0	-56.89	392.80	13.16	-43.73
CN(C)C1=CC=CC=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605290	0	48	0.0	-55.75	369.44	10.45	-45.30
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=CC(C3=CC=CN=C3)=C2)C1	REAL300018605291	0	49	0.0	-68.84	390.89	12.19	-56.65
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)C1	REAL300018605292	0	49	0.0	-67.21	387.95	12.11	-55.10
C[NH+]1CCN(C2=CC=C(C[NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)C=C2)CC1	REAL300018605293	0	58	1.0	-97.76	433.80	11.63	-86.13
CN1CCN(C2=CC=C(C[NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)C=C2)CC1	REAL300018605293	1	57	0.0	-66.33	430.83	9.23	-57.10
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605294	0	56	0.0	-61.44	421.18	7.94	-53.50
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C(OC3=CN=CC=N3)C=C2)C1	REAL300018605295	0	49	0.0	-73.16	403.39	9.06	-64.10
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CCN(C3=CN=CC=N3)CC2)C1	REAL300018605296	0	50	0.0	-63.90	373.97	8.08	-55.82
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CCN(CC3=CC=C(Cl)C=C3)CC2)C1	REAL300018605297	0	55	0.0	-65.39	426.37	11.42	-53.97
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CCN(CC3=CC=CC=C3Cl)CC2)C1	REAL300018605298	0	55	0.0	-64.98	424.77	11.28	-53.70
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CCN(CC3=CC=CC=N3)CC2)C1	REAL300018605299	0	54	0.0	-67.62	404.31	8.87	-58.75
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CN(C3=CC=C(F)C=C3)N=C2)C1	REAL300018605300	0	47	0.0	-74.49	386.87	11.82	-62.67
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CN(C3=CC=C(Cl)C=C3)N=C2)C1	REAL300018605301	0	47	0.0	-70.67	397.22	12.27	-58.40
CC(C)(C)N1C=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=N1	REAL300018605302	0	49	0.0	-64.68	380.81	10.22	-54.46
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C(OCC(F)(F)F)C=C2)C1	REAL300018605303	0	47	0.0	-71.51	392.75	11.24	-60.27
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C(OCC[NH+]3CCCC3)C=C2)C1	REAL300018605304	0	60	1.0	-94.45	449.81	13.37	-81.08
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CC(CC1=CSC=C1)[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605407	0	43	0.0	-64.62	346.39	10.81	-53.81
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CC(CSC(C)(C)C)[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605413	0	49	0.0	-56.91	373.64	11.18	-45.73
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CC1(C)CCCC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C1	REAL300018605420	0	52	0.0	-63.45	376.64	11.74	-51.71
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COC1=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)SC=C1	REAL300018605428	0	41	0.0	-55.48	338.26	8.84	-46.64
CC(C)COC1=CC=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605429	0	53	0.0	-65.04	414.71	12.27	-52.77
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COC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1CN1C=CC=N1	REAL300018605431	0	54	0.0	-68.35	433.97	11.54	-56.81
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CC(C)COC1=CC=CC=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605434	0	53	0.0	-63.21	413.26	12.32	-50.89
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CC(C)(C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1)N1CCOCC1	REAL300018605441	0	52	0.0	-58.60	371.02	7.41	-51.19
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CCC([NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1)C1CCCC1	REAL300018605443	0	49	0.0	-54.52	342.36	10.68	-43.84
CC(CC1=CC=C(F)C=C1Cl)[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605444	0	46	0.0	-56.27	370.00	12.10	-44.17
CN1C=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C(C2=CC=CC=C2)=N1	REAL300018605445	0	50	0.0	-74.25	401.03	11.70	-62.55
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CC1=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)SC=N1	REAL300018605456	0	39	0.0	-67.56	325.63	8.30	-59.26
COC1=CC(F)=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605457	0	44	0.0	-66.29	354.43	9.81	-56.48
CC(CC1=CN=CC=N1)[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605458	0	44	0.0	-60.55	343.80	8.04	-52.51
CC(C)(C)C1=NC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=N1	REAL300018605459	0	50	0.0	-72.29	393.34	10.49	-61.80
COC1=CC=CC=C1N1CCC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CC1	REAL300018605460	0	56	0.0	-61.16	414.90	10.17	-50.99
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COC1=CC=C(OC(F)F)C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605462	0	48	0.0	-63.43	385.89	9.37	-54.06
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CC(C)CCN1C=CC=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605476	0	53	0.0	-61.96	405.06	12.80	-49.16
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C(C3=C(F)C=CC=C3F)O2)C1	REAL300018605477	0	47	0.0	-68.50	396.41	12.59	-55.91
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)O1	REAL300018605478	0	50	0.0	-67.58	407.53	13.21	-54.37
CCC1=CC=C(C2=CC=C(C[NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)O2)C=C1	REAL300018605479	0	53	0.0	-64.73	421.27	13.78	-50.95
COC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C(OC(F)F)=C1	REAL300018605480	0	48	0.0	-67.46	385.80	9.38	-58.08
CCC1CC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CCO1	REAL300018605481	0	47	0.0	-66.57	340.46	9.03	-57.54
CC(C)C1CC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CCO1	REAL300018605482	0	50	0.0	-60.49	352.64	9.51	-50.98
CCN1C=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C(C2=CC=CC=C2)=N1	REAL300018605483	0	53	0.0	-64.77	418.85	12.43	-52.34
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C3CCCCC3=C2)C1	REAL300018605484	0	50	0.0	-64.86	384.42	13.04	-51.82
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CCC(C3CCCCC3)CC2)C1	REAL300018605485	0	59	0.0	-56.67	410.44	13.24	-43.43
CC(C)CC(C)CC(C)[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605486	0	54	0.0	-59.96	389.17	11.95	-48.01
CC1=CC=C(C(C)C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1	REAL300018605487	0	49	0.0	-62.95	379.14	12.50	-50.45
COC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1C(C)(C)C	REAL300018605488	0	56	0.0	-62.69	418.81	12.43	-50.26
COCC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)O1	REAL300018605489	0	44	0.0	-66.30	358.07	8.55	-57.75
CC(C)(C)OC1=CC=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605490	0	53	0.0	-62.90	398.80	11.60	-51.30
CC(C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1)C1CCCCC1	REAL300018605491	0	52	0.0	-62.16	377.58	11.97	-50.19
NS(=O)(=O)C1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1	REAL300018605492	0	45	0.0	-74.62	372.19	5.36	-69.26
CCC(CC)(CC)C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605493	0	51	0.0	-60.87	360.24	11.03	-49.84
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CCC3=CC=CC(Cl)=C3C2)C1	REAL300018605494	0	47	0.0	-59.64	365.58	12.21	-47.43
CCOC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C(C)=C1	REAL300018605495	0	50	0.0	-67.89	387.88	11.38	-56.51
COC1=CC(C)=CC=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605496	0	47	0.0	-56.83	367.67	10.46	-46.37
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2CCC3=CC=CC=C3C2)C1	REAL300018605497	0	50	0.0	-63.39	377.61	12.87	-50.52
NC1=C(Cl)C=C(Cl)C=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605498	0	42	0.0	-69.42	363.38	9.63	-59.79
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CCC(C3=CC=C(F)C=C3)C2)C1	REAL300018605499	0	50	0.0	-61.88	383.80	12.86	-49.02
CC1=NC(C)=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)O1	REAL300018605500	0	42	0.0	-65.39	336.55	6.60	-58.79
COCC1=CSC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605501	0	44	0.0	-61.22	363.54	9.23	-51.99
CCCC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)S1	REAL300018605502	0	46	0.0	-62.69	376.86	12.01	-50.68
CC(C)N1C=CN=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605503	0	46	0.0	-63.71	362.59	10.35	-53.36
CC1=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=CC=C1[N+](=O)[O-]	REAL300018605504	0	45	0.0	-71.55	355.73	11.53	-60.02
CC1=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=CC=C1Br	REAL300018605505	0	43	0.0	-65.20	358.01	11.64	-53.56
COC1=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=CC=C1Cl	REAL300018605506	0	44	0.0	-71.75	367.27	10.40	-61.35
CC1=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=CS1	REAL300018605507	0	40	0.0	-60.99	329.97	10.19	-50.80
COC1=CC=CC(C)=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605508	0	47	0.0	-55.81	362.76	10.35	-45.46
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=C3OC=CC3=CC=C2)C1	REAL300018605509	0	43	0.0	-63.64	345.85	10.78	-52.86
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=NN(C3=CC=CC=C3)C=C2)C1	REAL300018605510	0	47	0.0	-62.34	377.40	11.57	-50.77
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CN=C(C(F)(F)F)S2)C1	REAL300018605511	0	39	0.0	-70.30	344.14	8.85	-61.45
CCC1=NN(C)C=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605512	0	46	0.0	-66.12	362.08	9.56	-56.56
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=NN3CCCCC3=C2)C1	REAL300018605513	0	47	0.0	-59.61	363.11	9.78	-49.83
CCC1=CC=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605514	0	46	0.0	-60.42	360.93	11.84	-48.58
COC1=NC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)S1	REAL300018605515	0	40	0.0	-69.86	339.24	6.15	-63.71
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CC3=CC=C(Cl)C=C3C2)C1	REAL300018605516	0	44	0.0	-63.56	351.61	11.81	-51.75
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC3=C(C=N2)OCCO3)C1	REAL300018605517	0	45	0.0	-66.17	361.23	7.90	-58.27
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CN=C3C=CC(Cl)=CN23)C1	REAL300018605518	0	43	0.0	-72.79	365.31	11.49	-61.30
CC1=CC=CN2C(C[NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)=CN=C12	REAL300018605519	0	46	0.0	-70.41	365.99	11.42	-58.99
CCN1N=CN=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605520	0	42	0.0	-75.79	335.01	9.70	-66.09
CCN1N=CN=C1CN[C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605520	1	41	-1.0	-57.68	333.24	8.20	-49.48
CN1C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=CN=C1Cl	REAL300018605521	0	40	0.0	-75.14	338.11	9.42	-65.72
CN1C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=CN=C1Br	REAL300018605522	0	40	0.0	-71.84	342.28	9.44	-62.40
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CN(C3=CC=C(F)C=C3)N=N2)C1	REAL300018605523	0	46	0.0	-72.69	377.46	10.33	-62.36
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H](NCC2=CN(C3=CC=C(F)C=C3)N=N2)C1	REAL300018605523	1	45	-1.0	-65.41	378.26	9.12	-56.29
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC(C(F)(F)F)=NN2)C1	REAL300018605524	0	40	0.0	-77.45	343.00	7.91	-69.54
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC3=C(F)C=CC=C3N2)C1	REAL300018605525	0	44	0.0	-70.60	360.11	10.56	-60.04
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC3=CC=C(F)C=C3N2)C1	REAL300018605526	0	44	0.0	-72.50	360.01	10.54	-61.96
CCOC1=CC=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=N1	REAL300018605527	0	46	0.0	-70.07	370.77	8.14	-61.93
CC1=C(Cl)C=CC=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605528	0	43	0.0	-64.09	346.95	11.44	-52.65
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC3=CC=NC=C3S2)C1	REAL300018605529	0	42	0.0	-72.91	353.84	10.29	-62.62
CC1=CC=CC2=NC=C(C[NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)N21	REAL300018605530	0	46	0.0	-73.90	359.10	11.36	-62.54
CC(CCC1=NNC2=CC=CC=C21)[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605531	0	52	0.0	-61.27	401.82	11.16	-50.11
CCC([NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1)C1CC1(C)C	REAL300018605532	0	49	0.0	-52.33	358.36	11.10	-41.23
C=CCCCCCC(C)[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605533	0	52	0.0	-55.61	392.01	12.39	-43.22
C=CCCCCC(C)[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605534	0	49	0.0	-60.02	374.43	11.76	-48.26
CC1=CC(Cl)=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605535	0	43	0.0	-62.96	356.26	11.61	-51.35
COCC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1	REAL300018605536	0	47	0.0	-67.16	376.80	10.28	-56.88
COCC(CC(C)(C)C)[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605537	0	52	0.0	-59.89	374.97	9.97	-49.92
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC3=CC=CC(F)=C3N=C2)C1	REAL300018605538	0	45	0.0	-75.71	365.56	10.88	-64.83
CC1=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=CC2=CC=CN=C12	REAL300018605539	0	48	0.0	-68.15	379.38	11.63	-56.52
CC(C)C1CCCC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C1	REAL300018605540	0	52	0.0	-58.00	358.76	11.44	-46.56
CC1=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)SN=N1	REAL300018605541	0	38	0.0	-74.44	320.92	7.70	-66.74
CCCOC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1C	REAL300018605542	0	53	0.0	-63.44	411.45	12.23	-51.21
COC1=C(C)C=NC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1C	REAL300018605543	0	49	0.0	-61.82	380.54	9.23	-52.59
COC1=CC2=CC=CC=C2C=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605544	0	50	0.0	-61.93	391.97	12.08	-49.85
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CCCCC23CCCC3)C1	REAL300018605545	0	53	0.0	-58.41	371.13	12.21	-46.20
CCC1CCCC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C1	REAL300018605546	0	49	0.0	-63.52	345.53	11.07	-52.45
CS(=O)(=O)C1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)S1	REAL300018605547	0	43	0.0	-74.91	371.12	7.12	-67.79
NC1=C(F)C=CC=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605548	0	42	0.0	-69.45	337.68	8.66	-60.79
CC1CC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CCN1CC1=CC=CC=C1	REAL300018605549	0	58	0.0	-58.41	414.16	10.86	-47.55
CC1CC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300018605549	1	59	1.0	-117.61	426.33	13.99	-103.62
CC1CC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CC[N@H+]1CC1=CC=CC=C1	REAL300018605549	1	59	1.0	-116.31	414.19	12.98	-103.33
CCC(C)CN(C)C1=CC=C(F)C=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605550	0	60	0.0	-58.21	454.02	13.57	-44.64
CCCCCN(C)C1=CC=C(F)C=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605551	0	60	0.0	-58.61	460.42	13.53	-45.08
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C(C(F)F)C=C2)C1	REAL300018605552	0	43	0.0	-69.84	353.99	11.42	-58.42
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC3=CC(Cl)=CN=C3O2)C1	REAL300018605553	0	42	0.0	-71.01	361.23	8.53	-62.48
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=CC3=C2CCC3)C1	REAL300018605554	0	47	0.0	-64.82	365.98	12.37	-52.45
CN1C=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C([N+](=O)[O-])=N1	REAL300018605555	0	42	0.0	-80.00	346.45	9.83	-70.17
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=NC(Cl)=CS2)C1	REAL300018605556	0	36	0.0	-71.87	323.52	8.12	-63.75
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H](NCC2=NC(Cl)=CS2)C1	REAL300018605556	1	35	-1.0	-56.33	317.41	6.68	-49.65
COC1=NSC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605557	0	40	0.0	-67.68	335.81	6.38	-61.30
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=NC=CC3=CC=CC=C32)C1	REAL300018605558	0	45	0.0	-63.93	355.88	10.72	-53.21
COC1=CC=CC(Cl)=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605559	0	44	0.0	-59.36	363.93	10.31	-49.05
CC1=NC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)N1C1=CC=CC=C1	REAL300018605560	0	50	0.0	-66.67	402.42	12.88	-53.79
CCCN1N=C(C)C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1C	REAL300018605561	0	52	0.0	-69.87	405.91	10.91	-58.96
CCN(CC)C1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1F	REAL300018605562	0	54	0.0	-68.96	422.41	11.72	-57.24
CCOC1CC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C12CCCC2	REAL300018605563	0	54	0.0	-61.47	403.05	11.59	-49.88
COC1=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C(SC)C=C1OC	REAL300018605564	0	52	0.0	-61.61	412.41	10.56	-51.05
CN(C)C1=CC=C(N2CCC([NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)CC2)C=C1	REAL300018605565	0	60	0.0	-60.88	433.93	10.96	-49.92
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605566	0	51	0.0	-69.51	389.98	12.85	-56.66
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CCCC23CCCC3)C1	REAL300018605567	0	50	0.0	-54.62	351.00	11.60	-43.02
CCCC(C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1)C1=CC=CC=C1	REAL300018605568	0	52	0.0	-59.40	395.08	13.04	-46.36
CC1CC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CC(C2=CC=CC=C2)C1	REAL300018605569	0	56	0.0	-60.82	392.21	14.14	-46.68
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CN=C(C3CC3)O2)C1	REAL300018605570	0	43	0.0	-65.76	346.83	7.74	-58.02
CC(C)OC1=CC=C(F)C=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605571	0	50	0.0	-58.77	392.39	11.43	-47.34
CC(C)(C)C1CC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C1	REAL300018605572	0	49	0.0	-56.26	359.20	10.95	-45.31
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=NC3=CC=C(F)C=C3S2)C1	REAL300018605573	0	42	0.0	-65.44	356.02	9.91	-55.53
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC(F)=CC=C2OC(F)F)C1	REAL300018605574	0	44	0.0	-68.64	366.04	10.26	-58.38
COC1=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=CC2=CC=CC=C21	REAL300018605575	0	50	0.0	-65.96	392.61	12.04	-53.92
CCOC1=CN=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605576	0	46	0.0	-70.44	368.03	8.95	-61.49
CCOC1=CC(F)=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605577	0	47	0.0	-69.85	379.52	10.84	-59.01
COC1=CC=C(C(C)C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1	REAL300018605578	0	50	0.0	-61.10	383.53	10.97	-50.13
CN1N=C(C2CC2)C=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605579	0	47	0.0	-72.47	374.05	10.21	-62.26
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CC[N@@H+]3CCCC3C2)C1	REAL300018605580	0	50	1.0	-110.84	358.08	10.70	-100.14
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CC[N@H+]3CCCC3C2)C1	REAL300018605580	1	50	1.0	-114.36	353.72	10.89	-103.47
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CCC3(CCCCC3)CC2)C1	REAL300018605581	0	56	0.0	-57.23	381.36	12.08	-45.15
CC([NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1)C(C)C1=CC=CC=C1	REAL300018605582	0	49	0.0	-60.08	372.19	12.20	-47.88
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CC3=C(C2)C2=CC=CC=C2N3)C1	REAL300018605583	0	48	0.0	-70.10	370.15	11.42	-58.68
CC1CN(CC2=CC=CC=C2)CC1[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605584	0	55	0.0	-57.01	412.55	10.42	-46.59
COC1=CC=CC2=C(C[NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)C=CC=C12	REAL300018605585	0	50	0.0	-70.41	390.97	12.01	-58.40
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=NN2CC2CC2)C1	REAL300018605586	0	47	0.0	-70.86	371.19	10.61	-60.25
CC(CCC1=CC=CN=C1)[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605587	0	48	0.0	-64.48	373.13	10.86	-53.62
CC(C)C1=CC=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605588	0	49	0.0	-64.85	381.95	12.46	-52.39
NS(=O)(=O)C1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)O1	REAL300018605589	0	42	0.0	-76.42	359.11	3.68	-72.74
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CC=C(C3=CC=C(F)C=C3)CC2)C1	REAL300018605590	0	51	0.0	-60.90	396.55	13.44	-47.46
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CCC3(CCOCC3)CC2)C1	REAL300018605591	0	54	0.0	-62.74	380.32	10.05	-52.69
COC1=CN=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1C	REAL300018605592	0	46	0.0	-65.97	356.58	8.60	-57.37
NC1=C(Cl)C=CC=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605593	0	42	0.0	-66.24	346.60	9.16	-57.08
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CCC2=CC=C(F)C=C2Cl)C1	REAL300018605594	0	43	0.0	-63.74	363.42	11.80	-51.94
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC3=CN=CC=C3O2)C1	REAL300018605595	0	42	0.0	-70.17	341.12	9.25	-60.92
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C(C(F)(F)F)S2)C1	REAL300018605596	0	40	0.0	-68.59	352.58	10.85	-57.74
CC1=C2C=C(C[NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)NC2=CC=C1	REAL300018605597	0	47	0.0	-66.31	370.86	11.02	-55.29
CCOC1CCC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CC1	REAL300018605598	0	50	0.0	-62.57	370.79	9.71	-52.86
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CSC(C(F)(F)F)=C2)C1	REAL300018605599	0	40	0.0	-68.40	349.05	10.58	-57.82
CCCOC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C(C)=C1	REAL300018605600	0	53	0.0	-67.64	409.38	12.18	-55.46
COC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1OC1CC1	REAL300018605601	0	52	0.0	-72.22	411.70	11.44	-60.78
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CCC3(CCCC3)CC2)C1	REAL300018605602	0	53	0.0	-59.93	378.18	12.07	-47.86
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C(C(F)F)N=C2)C1	REAL300018605603	0	42	0.0	-72.30	349.66	9.65	-62.65
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CCC3=CC=CC=C3CC2)C1	REAL300018605604	0	50	0.0	-57.91	367.90	12.26	-45.65
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=NC=C(Br)S2)C1	REAL300018605605	0	36	0.0	-69.15	328.30	8.43	-60.72
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H](NCC2=NC=C(Br)S2)C1	REAL300018605605	1	35	-1.0	-58.98	325.76	7.14	-51.84
CCC1(C)CCC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CC1	REAL300018605606	0	52	0.0	-56.70	360.73	10.95	-45.75
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CCCC3=CC=CC=C3C2)C1	REAL300018605607	0	50	0.0	-57.32	369.24	12.41	-44.91
CN1C=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C(C(F)F)=N1	REAL300018605608	0	43	0.0	-65.16	350.05	9.05	-56.11
CC([NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1)C1CCCCCC1	REAL300018605609	0	52	0.0	-57.10	358.13	11.51	-45.59
CC([NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018605610	0	52	0.0	-61.96	399.08	12.57	-49.39
CCC1(CC)CCC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CC1	REAL300018605611	0	55	0.0	-56.47	375.40	11.44	-45.03
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=CC3=C2CCOC3)C1	REAL300018605612	0	48	0.0	-64.50	364.91	10.39	-54.11
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2CC2C2=CC=C(F)C=C2)C1	REAL300018605613	0	47	0.0	-64.99	371.98	12.48	-52.51
CC(CC1=COC2=CC=CC=C12)[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605614	0	49	0.0	-56.74	375.25	11.92	-44.82
NS(=O)(=O)C1=CC=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605615	0	45	0.0	-75.10	372.31	5.40	-69.70
CCCN1N=CC=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605616	0	46	0.0	-71.75	365.73	9.79	-61.96
CC1=CC=C2C=C(C[NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)NC2=C1	REAL300018605617	0	47	0.0	-66.07	371.38	11.03	-55.04
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=C3CCCN3N=C2)C1	REAL300018605618	0	44	0.0	-63.17	344.99	9.06	-54.11
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=NN3CCCC3=C2)C1	REAL300018605619	0	44	0.0	-64.05	348.18	9.03	-55.02
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=NC=C(C(F)(F)F)S2)C1	REAL300018605620	0	39	0.0	-66.36	343.48	8.75	-57.61
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H](NCC2=NC=C(C(F)(F)F)S2)C1	REAL300018605620	1	38	-1.0	-56.77	344.59	7.54	-49.23
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=CC(F)=C2OC(F)F)C1	REAL300018605621	0	44	0.0	-66.94	362.72	10.14	-56.80
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605622	0	48	0.0	-69.84	374.06	11.99	-57.85
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CCCCC(C3=CC=CC=C3)C2)C1	REAL300018605623	0	56	0.0	-61.30	409.89	13.83	-47.47
CC(C)C1CCC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C1	REAL300018605624	0	49	0.0	-55.59	358.29	11.04	-44.55
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC3=CC=CN=C3O2)C1	REAL300018605625	0	42	0.0	-72.87	341.16	7.92	-64.95
CC1=CC(C)=CC(C2=CC=C(C[NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)C=C2)=C1	REAL300018605626	0	56	0.0	-63.77	434.98	15.13	-48.64
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CCCC2C2=CC=C(Cl)C=C2)C1	REAL300018605627	0	50	0.0	-59.24	393.21	13.18	-46.06
CC1=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=CC=C1N1C=NC=N1	REAL300018605628	0	49	0.0	-69.98	392.52	13.94	-56.04
CC1CCCC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CC1	REAL300018605629	0	49	0.0	-55.26	348.59	10.78	-44.48
CCC1CCCC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CC1	REAL300018605630	0	52	0.0	-59.01	370.18	11.54	-47.47
CC1(C)CCCC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CC1	REAL300018605631	0	52	0.0	-56.90	361.29	11.03	-45.87
CC(C)(C)C1CCCC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CC1	REAL300018605632	0	58	0.0	-61.55	398.58	12.25	-49.30
CC1CC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CCN1C	REAL300018605633	0	48	0.0	-58.09	345.79	7.68	-50.41
CC1CC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CC[N@@H+]1C	REAL300018605633	1	49	1.0	-109.83	348.31	9.98	-99.85
CC1CC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CC[N@H+]1C	REAL300018605633	1	49	1.0	-109.73	345.53	9.84	-99.89
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC3=CC(F)=CC=C3O2)C1	REAL300018605634	0	43	0.0	-72.65	356.04	11.14	-61.51
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C(OCC(F)F)C=C2)C1	REAL300018605635	0	47	0.0	-67.60	382.51	10.99	-56.61
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC3=C(C=C2OC(F)F)OCO3)C1	REAL300018605636	0	47	0.0	-67.95	381.83	8.68	-59.27
COC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C(Br)=C1	REAL300018605637	0	44	0.0	-67.35	366.68	10.43	-56.92
COCC1=CC=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605638	0	47	0.0	-66.76	376.84	10.28	-56.48
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605639	0	50	0.0	-69.76	413.67	12.77	-56.99
CN(C)CC1=NC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=CS1	REAL300018605640	0	47	0.0	-62.22	384.21	7.21	-55.01
CN(C)CC1=NC(CN[C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=CS1	REAL300018605640	1	46	-1.0	-62.96	380.50	5.77	-57.19
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C(SC3=CC=CC=C3)C=C2)C1	REAL300018605641	0	51	0.0	-67.48	419.11	14.56	-52.92
CC1=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C(OC(F)F)C=C1C	REAL300018605642	0	50	0.0	-65.05	398.00	11.40	-53.65
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605643	0	57	0.0	-61.63	415.21	11.07	-50.56
CC1=CC=C(CC[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1	REAL300018605644	0	46	0.0	-59.91	361.44	11.91	-48.00
CCCCC(C)C(C)[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605645	0	51	0.0	-58.98	374.97	11.54	-47.44
COC1=CC(C)=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1OC	REAL300018605646	0	51	0.0	-69.93	395.23	10.34	-59.59
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=CC=C2C2CC2)C1	REAL300018605647	0	47	0.0	-63.70	364.74	12.56	-51.14
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC(Cl)=CC(Cl)=C2[N+](=O)[O-])C1	REAL300018605648	0	42	0.0	-76.92	380.64	12.44	-64.48
CC1=C(Br)C=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)S1	REAL300018605649	0	40	0.0	-66.24	354.29	11.04	-55.20
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CC1(C)CC2(CC([NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)C2)CO1	REAL300018605680	0	51	0.0	-64.29	385.88	10.09	-54.20
CC1CC2(CC([NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)C2)CO1	REAL300018605681	0	48	0.0	-60.40	362.30	9.32	-51.08
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CN1C=NC2=CC=CC(C[NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)=C21	REAL300018605684	0	46	0.0	-69.47	356.45	11.66	-57.81
COC1=CC=C(C)C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605685	0	47	0.0	-66.70	366.07	10.45	-56.25
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CC1(C2=CC(C[NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)=NO2)CC1	REAL300018605687	0	46	0.0	-63.68	369.16	10.68	-53.00
CC1(C2=CC(CN[C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)=NO2)CC1	REAL300018605687	1	45	-1.0	-59.75	366.60	9.38	-50.37
CCC1=CC=CC=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605688	0	46	0.0	-60.35	351.89	11.72	-48.63
CC1=CC(F)=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605689	0	43	0.0	-70.37	349.55	11.29	-59.08
CC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C(C)=C1C	REAL300018605690	0	49	0.0	-64.04	371.27	12.26	-51.78
CC(C)(C)C1=CC=CC=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605691	0	52	0.0	-61.81	370.79	12.85	-48.96
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CN=C3CCCCCN23)C1	REAL300018605692	0	50	0.0	-72.70	377.77	10.95	-61.75
COC1=CC=C2SC(C[NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)=CC2=C1	REAL300018605693	0	47	0.0	-68.19	388.70	11.36	-56.83
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CON=C2C2CC2)C1	REAL300018605694	0	43	0.0	-72.90	349.96	10.15	-62.75
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CCN1CCC2=CC(C[NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)=CC=C21	REAL300018605696	0	52	0.0	-63.08	396.19	10.91	-52.17
CC1(C)CC2(CO1)CCC([NH2+][C@H]1C[C@H](C3=CC=CC=C3C(=O)[O-])C1)CC2	REAL300018605697	0	57	0.0	-58.65	405.36	10.75	-47.90
CSC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1Cl	REAL300018605698	0	44	0.0	-73.02	376.88	12.00	-61.02
CC1=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=CC=C1C1CC1	REAL300018605699	0	50	0.0	-65.25	388.77	13.17	-52.08
COC1=CC=CC2=C1CCCC([NH2+][C@H]1C[C@H](C3=CC=CC=C3C(=O)[O-])C1)C2	REAL300018605700	0	54	0.0	-59.53	397.24	11.80	-47.73
CCOC1=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=CC=N1	REAL300018605701	0	46	0.0	-68.75	367.46	8.10	-60.65
CC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1C1CC1	REAL300018605702	0	50	0.0	-65.26	388.12	13.16	-52.10
CC1=NN(C2=CC=C(C[NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)C(C)=C2)C=C1	REAL300018605703	0	53	0.0	-72.17	416.87	12.93	-59.24
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CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605705	0	50	0.0	-71.71	412.61	12.79	-58.92
CC1=NN(C2=CC=C(C[NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)C=C2)C=C1Cl	REAL300018605706	0	50	0.0	-72.09	418.65	12.83	-59.26
CC(C)CC1CCCC1[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605707	0	52	0.0	-59.36	382.71	11.94	-47.42
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CN=C(C3CCOCC3)O2)C1	REAL300018605708	0	50	0.0	-66.92	390.41	6.89	-60.03
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CC1OC2=CC=C(C[NH2+][C@H]3C[C@H](C4=CC=CC=C4C(=O)[O-])C3)C=C2C1C	REAL300018605710	0	51	0.0	-69.90	395.02	11.65	-58.25
CC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1OC(F)F	REAL300018605711	0	47	0.0	-63.57	377.46	10.77	-52.80
CC(C)C1=CC=C(O)C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605712	0	50	0.0	-64.29	389.69	9.85	-54.44
CC1=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)NN=C1C(F)(F)F	REAL300018605713	0	43	0.0	-73.30	356.23	8.31	-64.99
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CCC3(CCC3)CC2)C1	REAL300018605714	0	50	0.0	-55.96	361.08	11.47	-44.49
CC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1O	REAL300018605715	0	44	0.0	-63.10	349.22	8.35	-54.75
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=NC(C3CC3)=CS2)C1	REAL300018605716	0	43	0.0	-63.67	357.58	9.78	-53.89
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O=C([O-])C1=CC=CC=C1[C@H]1C[C@H](NCC2=CN(CC3CC3)N=N2)C1	REAL300018605717	1	45	-1.0	-59.76	365.58	8.08	-51.68
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O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=NC3=C(CCCC3)N2)C1	REAL300018605719	0	47	0.0	-65.60	364.59	9.61	-55.99
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C3COCCC3=C2)C1	REAL300018605720	0	48	0.0	-68.01	375.31	10.63	-57.38
CC1=CC=CC(F)=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605721	0	43	0.0	-57.17	340.46	10.98	-46.19
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=CC=C2C2CCC2)C1	REAL300018605722	0	50	0.0	-60.33	376.79	12.81	-47.52
CN1C=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C(C2CCOCC2)=N1	REAL300018605723	0	54	0.0	-68.74	416.29	9.59	-59.15
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CN=CC(C3=CC=CN=C3)=C2)C1	REAL300018605724	0	48	0.0	-69.86	382.80	10.29	-59.57
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CSC1=CC=CC(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1	REAL300018605726	0	44	0.0	-63.30	358.34	11.46	-51.84
CC(C)(C)N1N=CC=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605727	0	49	0.0	-69.06	369.47	10.12	-58.94
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CCC3=CC(Cl)=CC=C3C2)C1	REAL300018605728	0	47	0.0	-65.63	375.53	12.57	-53.06
CC(C)C1=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)N(C)N=C1	REAL300018605729	0	49	0.0	-67.52	379.43	9.90	-57.62
CCC([NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1)C(C)CC1=CC=CC=C1	REAL300018605730	0	55	0.0	-58.08	397.57	13.21	-44.87
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C(CC3CC3)S2)C1	REAL300018605731	0	47	0.0	-59.11	383.32	12.68	-46.43
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CN1C=C(Br)N=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605759	0	40	0.0	-67.17	343.90	9.42	-57.75
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CCCN1C=NC=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605765	0	46	0.0	-70.36	360.05	11.44	-58.92
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CC1=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C(C(F)(F)F)=CO1	REAL300018605770	0	43	0.0	-68.79	361.08	10.33	-58.46
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O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C(C3=CSC=C3)N=C2)C1	REAL300018605772	0	46	0.0	-66.17	380.94	11.17	-55.00
CN1C=C(C2=NNC=C2C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=N1	REAL300018605773	0	47	0.0	-74.20	382.11	8.23	-65.97
COC1=CC=C(CCC(C)[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C(C)=C1	REAL300018605774	0	56	0.0	-67.34	419.48	12.28	-55.06
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]C2CC3CCCCCC3C2)C1	REAL300018605775	0	53	0.0	-60.95	373.36	12.01	-48.94
CC1CCC([NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)CC2=CC=CC=C21	REAL300018605776	0	53	0.0	-57.52	379.18	12.58	-44.94
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=C(C3=CSC=C3)C=C2)C1	REAL300018605777	0	47	0.0	-63.46	383.64	12.86	-50.60
CCOC1=CC(CCC(C)[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=CC=C1O	REAL300018605778	0	57	0.0	-62.62	436.96	10.55	-52.07
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=CC3=CC(Cl)=CC=C32)C1	REAL300018605779	0	46	0.0	-71.32	379.32	13.18	-58.14
COC1=C(C)C(C)=C(OC)C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1C	REAL300018605780	0	57	0.0	-63.90	434.35	11.21	-52.69
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=CC=C2OC2CCCCC2)C1	REAL300018605781	0	57	0.0	-57.03	428.67	13.22	-43.81
C=CCC1=CC=CC=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605782	0	47	0.0	-61.28	365.57	12.32	-48.96
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COCC1=CC=CC=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605784	0	47	0.0	-63.99	364.95	10.29	-53.70
O=C([O-])C1=CC=CC=C1[C@H]1C[C@H]([NH2+]CC2=CC=CC(SC(F)(F)F)=C2)C1	REAL300018605785	0	44	0.0	-65.87	374.91	11.91	-53.96
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COC1=CC=C(F)C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)=C1OC	REAL300018605789	0	48	0.0	-58.60	382.86	9.74	-48.86
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CCN1C=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C(C2CC2)=N1	REAL300018605791	0	50	0.0	-64.94	394.55	11.29	-53.65
CCC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)N=C1	REAL300018605792	0	45	0.0	-67.34	359.62	10.13	-57.21
COC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1OCCO	REAL300018605793	0	52	0.0	-75.62	413.75	7.58	-68.04
CN1C=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C(C2=CC=NN2C)=N1	REAL300018605794	0	50	0.0	-65.97	390.74	9.00	-56.97
CC(C)(C)C1=NOC=C1C[NH2+][C@H]1C[C@H](C2=CC=CC=C2C(=O)[O-])C1	REAL300018605795	0	48	0.0	-64.93	361.76	10.07	-54.86
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CC(C)OC1=CC=C(C[NH2+][C@H]2C[C@H](C3=CC=CC=C3C(=O)[O-])C2)C=C1F	REAL300018605802	0	50	0.0	-70.64	397.40	11.47	-59.17
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O=C([O-])C1=NOC(C[N@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)=C1	REAL300018605904	0	47	0.0	-81.48	387.45	11.72	-69.76
O=C([O-])C1=NOC(C[N@@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)=C1	REAL300018605904	1	47	0.0	-82.08	387.26	11.69	-70.39
O=C([O-])C1=CC=CC(C[N@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)=N1	REAL300018605905	0	50	0.0	-76.80	397.57	12.25	-64.55
O=C([O-])C1=CC=CC(C[N@@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)=N1	REAL300018605905	1	50	0.0	-78.62	405.07	12.63	-65.99
O=C([O-])C1=NOC(C[N@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)=C1	REAL300018605906	0	47	0.0	-81.48	387.45	11.72	-69.76
O=C([O-])C1=NOC(C[N@@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)=C1	REAL300018605906	1	47	0.0	-82.08	387.26	11.69	-70.39
O=C([O-])C=CC1=CC=C(C[N@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)O1	REAL300018605907	0	52	0.0	-91.79	423.27	12.00	-79.79
O=C([O-])C=CC1=CC=C(C[N@@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)O1	REAL300018605907	1	52	0.0	-90.42	427.90	12.29	-78.13
CC1=C(C[N@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)C=C(C(=O)[O-])O1	REAL300018605908	0	51	0.0	-81.41	406.71	12.92	-68.49
CC1=C(C[N@@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)C=C(C(=O)[O-])O1	REAL300018605908	1	51	0.0	-81.27	411.94	13.26	-68.01
CC1=C(C(=O)[O-])OC(C[N@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)=C1	REAL300018605909	0	51	0.0	-78.62	406.84	13.01	-65.61
CC1=C(C(=O)[O-])OC(C[N@@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)=C1	REAL300018605909	1	51	0.0	-78.61	411.36	13.29	-65.32
O=C([O-])C1=CC=C(C[N@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)C=C1Cl	REAL300018605910	0	51	0.0	-85.18	412.20	14.00	-71.18
O=C([O-])C1=CC=C(C[N@@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)C=C1Cl	REAL300018605910	1	51	0.0	-86.45	421.88	14.49	-71.96
CN1C=C(C[N@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)C(C(=O)[O-])=N1	REAL300018605911	0	51	0.0	-54.72	409.87	11.97	-42.75
CN1C=C(C[N@@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)C(C(=O)[O-])=N1	REAL300018605911	1	51	0.0	-54.29	409.82	11.98	-42.31
CCC1=C(C(=O)[O-])C=C(C[N@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)O1	REAL300018605912	0	54	0.0	-75.13	428.62	13.67	-61.46
CCC1=C(C(=O)[O-])C=C(C[N@@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)O1	REAL300018605912	1	54	0.0	-74.50	433.11	13.95	-60.55
O=C([O-])C1=CC=C(C[N@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)N=C1	REAL300018605913	0	50	0.0	-77.86	400.19	12.35	-65.51
O=C([O-])C1=CC=C(C[N@@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)N=C1	REAL300018605913	1	50	0.0	-78.17	404.36	12.63	-65.54
CN1N=C(C(=O)[O-])C=C1C[N@H+](CCC1=CC=CC=C1)CCC1=CC=NC=C1	REAL300018605914	0	51	0.0	-87.54	405.87	11.60	-75.94
CN1N=C(C(=O)[O-])C=C1C[N@@H+](CCC1=CC=CC=C1)CCC1=CC=NC=C1	REAL300018605914	1	51	0.0	-87.55	406.18	11.64	-75.91
O=C([O-])CCC1=CC=C(C[N@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)O1	REAL300018605915	0	54	0.0	-78.83	430.89	13.81	-65.02
O=C([O-])CCC1=CC=C(C[N@@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)O1	REAL300018605915	1	54	0.0	-78.27	435.42	14.08	-64.19
O=C([O-])C1=CC(C[N@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)=CC=C1F	REAL300018605916	0	51	0.0	-86.38	402.53	13.59	-72.79
O=C([O-])C1=CC(C[N@@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)=CC=C1F	REAL300018605916	1	51	0.0	-81.59	413.92	14.11	-67.48
O=C([O-])C1=CC=C(C[N@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)C=N1	REAL300018605917	0	50	0.0	-88.38	395.58	11.84	-76.54
O=C([O-])C1=CC=C(C[N@@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)C=N1	REAL300018605917	1	50	0.0	-90.15	405.09	12.25	-77.90
O=C([O-])C1=CC(F)=C(C[N@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)C(F)=C1	REAL300018605918	0	51	0.0	-69.88	417.39	14.04	-55.84
O=C([O-])C1=CC(F)=C(C[N@@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)C(F)=C1	REAL300018605918	1	51	0.0	-70.07	419.01	14.10	-55.97
O=C([O-])C1=CC(F)=C(CN(CCC2=CC=CC=C2)CCC2=CC=NC=C2)C(F)=C1	REAL300018605918	1	50	-1.0	-45.02	402.78	11.31	-33.71
CC1=CC(C(=O)[O-])=NC=C1C[N@H+](CCC1=CC=CC=C1)CCC1=CC=NC=C1	REAL300018605919	0	53	0.0	-89.66	414.65	12.52	-77.14
CC1=CC(C(=O)[O-])=NC=C1C[N@@H+](CCC1=CC=CC=C1)CCC1=CC=NC=C1	REAL300018605919	1	53	0.0	-89.96	420.70	12.92	-77.04
O=C([O-])[C@@H]1CC[C@H](C[N@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)C1	REAL300018605920	0	54	0.0	-76.95	414.11	13.78	-63.17
O=C([O-])[C@@H]1CC[C@H](C[N@@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)C1	REAL300018605920	1	54	0.0	-76.15	413.78	13.79	-62.36
O=C([O-])C1=CC=C(O)C(C[N@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)=C1	REAL300018605921	0	52	0.0	-74.54	412.54	11.00	-63.54
O=C([O-])C1=CC=C(O)C(C[N@@H+](CCC2=CC=CC=C2)CCC2=CC=NC=C2)=C1	REAL300018605921	1	52	0.0	-75.28	413.05	11.07	-64.21
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH+]2CCCCCCCCCC2)O1	REAL300018605922	0	55	0.0	-60.61	397.78	14.78	-45.83
O=C([O-])C1=CC=C(COC2=CC=CC=C2C[NH+]2CCCCCCCCCC2)C=C1	REAL300018605923	0	62	0.0	-64.31	446.47	15.77	-48.54
O=C([O-])C1=CC=C(C2=CC=C(C[NH+]3CCCCCCCCCC3)O2)C=C1	REAL300018605924	0	55	0.0	-74.40	391.68	13.42	-60.98
O=C([O-])C1=CC=C(C2=CC=C(C[NH+]3CCCCCCCCCC3)O2)C=C1	REAL300018605925	0	55	0.0	-74.40	391.68	13.42	-60.98
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[NH+]1CCCCCCCCCC1	REAL300018605926	0	55	0.0	-55.97	393.83	13.38	-42.59
CC1=CC(C[NH+]2CCCCCCCCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300018605927	0	58	0.0	-76.86	408.28	13.63	-63.23
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH+]1CCCCCCCCCC1	REAL300018605928	0	57	0.0	-63.64	385.95	10.81	-52.83
O=C([O-])COC1=CC=C(C[NH+]2CCCCCCCCCC2)C=C1	REAL300018605929	0	52	0.0	-71.61	371.57	12.47	-59.14
O=C([O-])COC1=CC=C(C[NH+]2CCCCCCCCCC2)C=C1	REAL300018605930	0	52	0.0	-71.61	371.57	12.47	-59.14
CC(OC1=CC=C(C[NH+]2CCCCCCCCCC2)C=C1)C(=O)[O-]	REAL300018605931	0	55	0.0	-72.38	389.27	13.06	-59.32
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH+]2CCCCCCCCCC2)C=C1	REAL300018605932	0	55	0.0	-69.32	391.88	11.89	-57.43
O=C([O-])C=CC1=CC=C(C[NH+]2CCCCCCCCCC2)O1	REAL300018605933	0	49	0.0	-73.15	349.01	9.66	-63.49
O=C([O-])C1=CC=C(C[NH+]2CCCCCCCCCC2)C=C1Cl	REAL300018605934	0	48	0.0	-69.45	339.94	11.66	-57.79
O=C([O-])C1=CC=C(C[NH+]2CCCCCCCCCC2)C(C(F)(F)F)=C1	REAL300018605935	0	51	0.0	-64.52	366.57	12.93	-51.59
O=C([O-])C1=CC=C(C[NH+]2CCCCCCCCCC2)C=C1Br	REAL300018605936	0	48	0.0	-68.11	343.67	11.74	-56.37
CCC1=C(C(=O)[O-])C=C(C[NH+]2CCCCCCCCCC2)O1	REAL300018605937	0	51	0.0	-62.88	361.44	11.87	-51.01
O=C([O-])CN1C=C(C[NH+]2CCCCCCCCCC2)C(C2=CC=CC=C2)=N1	REAL300018605938	0	58	0.0	-65.68	416.98	13.43	-52.25
O=C([O-])CCC1=CC=C(C[NH+]2CCCCCCCCCC2)O1	REAL300018605939	0	51	0.0	-65.78	363.70	11.99	-53.79
O=C([O-])C1=CC(C[NH+]2CCCCCCCCCC2)=CC=C1F	REAL300018605940	0	48	0.0	-70.62	331.98	11.28	-59.34
O=C([O-])C1=CC2=C(SC(C[NH+]3CCCCCCCCCC3)=C2)S1	REAL300018605941	0	48	0.0	-74.22	369.64	12.93	-61.29
O=C([O-])C1=C2N=CC(C[NH+]3CCCCCCCCCC3)=CN2N=C1	REAL300018605942	0	50	0.0	-91.96	364.06	11.12	-80.84
CC(OC1=CC=C(Cl)C=C1C[NH+]1CCCCCCCCCC1)C(=O)[O-]	REAL300018605943	0	55	0.0	-44.63	400.83	13.71	-30.92
O=C([O-])C1=CC(F)=C(C[NH+]2CCCCCCCCCC2)C(F)=C1	REAL300018605944	0	48	0.0	-57.85	349.29	12.19	-45.66
O=C([O-])C1=CN2C(C[NH+]3CCCCCCCCCC3)=CN=C2C=C1	REAL300018605945	0	51	0.0	-55.27	365.86	12.15	-43.12
CC1=CC(C(=O)[O-])=NC=C1C[NH+]1CCCCCCCCCC1	REAL300018605946	0	50	0.0	-75.99	351.72	11.04	-64.95
O=C([O-])C1=CN=C2C(C[NH+]3CCCCCCCCCC3)=CC=CN12	REAL300018605947	0	51	0.0	-76.89	367.32	11.95	-64.94
O=C([O-])C1=CC=CC(C[NH+]2CCCCCCCCCC2)=C1Br	REAL300018605948	0	48	0.0	-66.10	346.41	12.35	-53.75
O=C([O-])[C@H]1C[C@H](N2C=CC(C[NH+]3CCCCCCCCCC3)=N2)C1	REAL300018605949	0	55	0.0	-63.32	385.59	11.68	-51.64
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH+]2CCCCCCCCCC2)C1	REAL300018605950	0	55	0.0	-74.03	386.21	12.01	-62.02
O=C([O-])C1=CC(C[NH+]2CCCCCCCCCC2)=CC(C(F)(F)F)=C1	REAL300018605951	0	51	0.0	-62.47	379.24	13.21	-49.26
O=C([O-])C1=CC=C(O)C(C[NH+]2CCCCCCCCCC2)=C1	REAL300018605952	0	49	0.0	-64.71	346.85	9.27	-55.44
O=C([O-])C1=CC(Br)=CC(C[NH+]2CCCCCCCCCC2)=C1	REAL300018605953	0	48	0.0	-64.87	361.49	12.81	-52.06
O=C([O-])C1=CC=CC=C1C1=CC=C(C[N@@H+]2CCCC3(CCC3)C2)O1	REAL300018605954	0	47	0.0	-58.06	358.29	13.07	-44.99
O=C([O-])C1=CC=CC=C1C1=CC=C(C[N@H+]2CCCC3(CCC3)C2)O1	REAL300018605954	1	47	0.0	-57.44	359.30	13.13	-44.31
O=C([O-])C1=CC=C(COC2=CC=CC=C2C[N@@H+]2CCCC3(CCC3)C2)C=C1	REAL300018605955	0	54	0.0	-64.27	412.21	13.94	-50.33
O=C([O-])C1=CC=C(COC2=CC=CC=C2C[N@H+]2CCCC3(CCC3)C2)C=C1	REAL300018605955	1	54	0.0	-65.76	412.22	13.96	-51.80
O=C([O-])C1=CC=C(C2=CC=C(C[N@@H+]3CCCC4(CCC4)C3)O2)C=C1	REAL300018605956	0	47	0.0	-74.93	361.99	12.40	-62.53
O=C([O-])C1=CC=C(C2=CC=C(C[N@H+]3CCCC4(CCC4)C3)O2)C=C1	REAL300018605956	1	47	0.0	-74.47	362.86	12.55	-61.92
O=C([O-])C1=CC=C(C2=CC=C(C[N@@H+]3CCCC4(CCC4)C3)O2)C=C1	REAL300018605957	0	47	0.0	-74.93	361.99	12.40	-62.53
O=C([O-])C1=CC=C(C2=CC=C(C[N@H+]3CCCC4(CCC4)C3)O2)C=C1	REAL300018605957	1	47	0.0	-74.47	362.86	12.55	-61.92
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[N@@H+]1CCCC2(CCC2)C1	REAL300018605958	0	47	0.0	-52.01	358.40	11.76	-40.25
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[N@H+]1CCCC2(CCC2)C1	REAL300018605958	1	47	0.0	-52.63	359.25	11.72	-40.91
CC1=CC(C[N@@H+]2CCCC3(CCC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300018605959	0	50	0.0	-74.24	374.24	12.23	-62.01
CC1=CC(C[N@H+]2CCCC3(CCC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300018605959	1	50	0.0	-73.96	376.43	12.37	-61.59
CC1=NN(CCC(=O)[O-])C(C)=C1C[N@@H+]1CCCC2(CCC2)C1	REAL300018605960	0	49	0.0	-64.48	361.15	10.06	-54.42
CC1=NN(CCC(=O)[O-])C(C)=C1C[N@H+]1CCCC2(CCC2)C1	REAL300018605960	1	49	0.0	-64.46	361.48	10.08	-54.38
CC(OC1=CC=C(C[N@@H+]2CCCC3(CCC3)C2)C=C1)C(=O)[O-]	REAL300018605961	0	47	0.0	-71.29	350.35	11.38	-59.91
CC(OC1=CC=C(C[N@H+]2CCCC3(CCC3)C2)C=C1)C(=O)[O-]	REAL300018605961	1	47	0.0	-70.55	350.16	11.43	-59.12
COC1=C2OC(C(=O)[O-])=CC2=C(C[N@@H+]2CCCC3(CCC3)C2)C=C1	REAL300018605962	0	47	0.0	-70.63	353.31	10.19	-60.44
COC1=C2OC(C(=O)[O-])=CC2=C(C[N@H+]2CCCC3(CCC3)C2)C=C1	REAL300018605962	1	47	0.0	-71.70	360.95	10.60	-61.10
O=C([O-])C1=CC=C(C[N@@H+]2CCCC3(CCC3)C2)C(C(F)(F)F)=C1	REAL300018605963	0	43	0.0	-64.13	329.56	11.37	-52.76
O=C([O-])C1=CC=C(C[N@H+]2CCCC3(CCC3)C2)C(C(F)(F)F)=C1	REAL300018605963	1	43	0.0	-62.60	329.97	11.49	-51.11
CC1=CC(Br)=C(OCC(=O)[O-])C(C[N@@H+]2CCCC3(CCC3)C2)=C1	REAL300018605964	0	47	0.0	-51.51	369.74	12.27	-39.24
CC1=CC(Br)=C(OCC(=O)[O-])C(C[N@H+]2CCCC3(CCC3)C2)=C1	REAL300018605964	1	47	0.0	-53.78	375.28	12.25	-41.53
CC1=CC(Br)=C(OCC(=O)[O-])C(CN2CCCC3(CCC3)C2)=C1	REAL300018605964	1	46	-1.0	-51.87	375.29	10.02	-41.85
O=C([O-])C1=CC=C(C[N@@H+]2CCCC3(CCC3)C2)C=C1Br	REAL300018605965	0	40	0.0	-69.76	317.47	11.05	-58.71
O=C([O-])C1=CC=C(C[N@H+]2CCCC3(CCC3)C2)C=C1Br	REAL300018605965	1	40	0.0	-69.71	317.52	11.05	-58.66
O=C([O-])C1=CC=C(CN2CCCC3(CCC3)C2)C=C1Br	REAL300018605965	1	39	-1.0	-46.78	313.05	8.41	-38.37
O=C([O-])CN1C=C(C[N@@H+]2CCCC3(CCC3)C2)C(C2=CC=CC=C2)=N1	REAL300018605966	0	50	0.0	-63.28	382.24	12.17	-51.11
O=C([O-])CN1C=C(C[N@H+]2CCCC3(CCC3)C2)C(C2=CC=CC=C2)=N1	REAL300018605966	1	50	0.0	-65.64	378.81	12.04	-53.60
O=C([O-])C1=CC2=C(SC(C[N@@H+]3CCCC4(CCC4)C3)=C2)S1	REAL300018605967	0	40	0.0	-72.90	330.12	11.23	-61.67
O=C([O-])C1=CC2=C(SC(C[N@H+]3CCCC4(CCC4)C3)=C2)S1	REAL300018605967	1	40	0.0	-73.24	329.74	11.24	-62.00
O=C([O-])C1=C2N=CC(C[N@@H+]3CCCC4(CCC4)C3)=CN2N=C1	REAL300018605968	0	42	0.0	-90.02	324.78	9.48	-80.54
O=C([O-])C1=C2N=CC(C[N@H+]3CCCC4(CCC4)C3)=CN2N=C1	REAL300018605968	1	42	0.0	-89.95	323.38	9.33	-80.62
CC(OC1=CC=C(Cl)C=C1C[N@@H+]1CCCC2(CCC2)C1)C(=O)[O-]	REAL300018605969	0	47	0.0	-43.40	357.58	11.90	-31.50
CC(OC1=CC=C(Cl)C=C1C[N@H+]1CCCC2(CCC2)C1)C(=O)[O-]	REAL300018605969	1	47	0.0	-45.84	366.56	12.02	-33.82
CC(OC1=CC=C(Cl)C=C1CN1CCCC2(CCC2)C1)C(=O)[O-]	REAL300018605969	1	46	-1.0	-46.02	354.70	9.34	-36.68
O=C([O-])C1=CN2C(CN3CCCC4(CCC4)C3)=CN=C2C(Br)=C1	REAL300018605970	0	42	-1.0	-41.91	344.26	9.09	-32.82
O=C([O-])C1=CN2C(C[N@@H+]3CCCC4(CCC4)C3)=CN=C2C(Br)=C1	REAL300018605970	1	43	0.0	-57.99	350.50	11.48	-46.51
O=C([O-])C1=CN2C(C[N@H+]3CCCC4(CCC4)C3)=CN=C2C(Br)=C1	REAL300018605970	1	43	0.0	-57.06	345.55	11.37	-45.69
O=C([O-])C1=CC=CC(C[N@@H+]2CCCC3(CCC3)C2)=C1Br	REAL300018605971	0	40	0.0	-61.14	313.85	10.97	-50.17
O=C([O-])C1=CC=CC(C[N@H+]2CCCC3(CCC3)C2)=C1Br	REAL300018605971	1	40	0.0	-60.80	313.85	10.98	-49.82
O=C([O-])C1=CC=CC(CN2CCCC3(CCC3)C2)=C1Br	REAL300018605971	1	39	-1.0	-49.90	314.81	8.77	-41.13
O=C([O-])[C@H]1C[C@H](N2C=CC(C[N@@H+]3CCCC4(CCC4)C3)=N2)C1	REAL300018605972	0	47	0.0	-61.79	349.15	10.11	-51.68
O=C([O-])[C@H]1C[C@H](N2C=CC(C[N@H+]3CCCC4(CCC4)C3)=N2)C1	REAL300018605972	1	47	0.0	-61.46	349.00	10.35	-51.11
O=C([O-])[C@H]1C[C@H](N2C=CC(CN3CCCC4(CCC4)C3)=N2)C1	REAL300018605972	1	46	-1.0	-44.34	348.39	7.86	-36.48
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[N@@H+]2CCCC3(CCC3)C2)C1	REAL300018605973	0	47	0.0	-72.90	349.66	10.40	-62.50
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[N@H+]2CCCC3(CCC3)C2)C1	REAL300018605973	1	47	0.0	-71.90	340.67	10.14	-61.76
O=C([O-])C1=CC(C[N@@H+]2CCCC3(CCC3)C2)=CC(C(F)(F)F)=C1	REAL300018605974	0	43	0.0	-63.27	339.96	11.54	-51.73
O=C([O-])C1=CC(C[N@H+]2CCCC3(CCC3)C2)=CC(C(F)(F)F)=C1	REAL300018605974	1	43	0.0	-63.30	340.32	11.55	-51.75
O=C([O-])C1=CC(CN2CCCC3(CCC3)C2)=CC(C(F)(F)F)=C1	REAL300018605974	1	42	-1.0	-46.26	335.90	8.91	-37.35
O=C([O-])C1=CC(Br)=CN2C(CN3CCCC4(CCC4)C3)=CN=C12	REAL300018605975	0	42	-1.0	-55.42	341.66	8.90	-46.52
O=C([O-])C1=CC(Br)=CN2C(C[N@@H+]3CCCC4(CCC4)C3)=CN=C12	REAL300018605975	1	43	0.0	-79.18	350.62	11.70	-67.48
O=C([O-])C1=CC(Br)=CN2C(C[N@H+]3CCCC4(CCC4)C3)=CN=C12	REAL300018605975	1	43	0.0	-79.05	345.66	11.60	-67.45
O=C([O-])C1=CC(Br)=CC(C[N@@H+]2CCCC3(CCC3)C2)=C1	REAL300018605976	0	40	0.0	-62.37	322.53	11.16	-51.21
O=C([O-])C1=CC(Br)=CC(C[N@H+]2CCCC3(CCC3)C2)=C1	REAL300018605976	1	40	0.0	-61.62	322.58	11.15	-50.47
O=C([O-])C1=CC(Br)=CC(CN2CCCC3(CCC3)C2)=C1	REAL300018605976	1	39	-1.0	-46.25	318.11	8.51	-37.74
C[C@H]([NH2+]CC1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Br)C=C1	REAL300018605977	0	36	0.0	-82.79	316.65	10.08	-72.71
CC1=C(C(=O)[O-])C=C(C[NH2+][C@@H](C)C2=CC=C(Br)C=C2)O1	REAL300018605978	0	36	0.0	-70.88	317.71	9.04	-61.84
CC1=C(C(=O)[O-])C=C(CN[C@@H](C)C2=CC=C(Br)C=C2)O1	REAL300018605978	1	35	-1.0	-48.92	317.42	7.94	-40.98
C[C@H]([NH2+]CC1=C(C(=O)[O-])OC=C1)C1=CC=C(Br)C=C1	REAL300018605979	0	33	0.0	-46.10	294.43	8.33	-37.77
C[C@H](NCC1=C(C(=O)[O-])OC=C1)C1=CC=C(Br)C=C1	REAL300018605979	1	32	-1.0	-49.85	296.15	7.17	-42.68
C[C@H]([NH2+]C1CCN(CC(=O)[O-])CC1)C1=CC=C(Br)C=C1	REAL300018605980	0	41	0.0	-67.18	328.64	7.26	-59.92
C[C@H]([NH2+]CC1=CC(C(=O)[O-])=CO1)C1=CC=C(Br)C=C1	REAL300018605981	0	33	0.0	-71.37	299.73	8.30	-63.07
C[C@H](NCC1=CC(C(=O)[O-])=CO1)C1=CC=C(Br)C=C1	REAL300018605981	1	32	-1.0	-48.53	299.44	7.21	-41.32
C[C@H]([NH2+]C1CCC(C(=O)[O-])CC1)C1=CC=C(Br)C=C1	REAL300018605982	0	39	0.0	-57.65	308.63	9.57	-48.08
C[C@H](NCC1=CN(CC(=O)[O-])N=N1)C1=CC=C(Br)C=C1	REAL300018605983	0	34	-1.0	-47.65	313.48	5.78	-41.87
C[C@H]([NH2+]CC1=CN(CC(=O)[O-])N=N1)C1=CC=C(Br)C=C1	REAL300018605983	1	35	0.0	-70.50	313.40	6.88	-63.62
C[C@H]([NH2+]CC1=CC=C(C(=O)[O-])O1)C1=CC=C(Br)C=C1	REAL300018605984	0	33	0.0	-71.98	299.46	8.56	-63.42
C[C@H](NCC1=CC=C(C(=O)[O-])O1)C1=CC=C(Br)C=C1	REAL300018605984	1	32	-1.0	-50.89	299.20	7.45	-43.44
C[C@H]([NH2+]CC1=CC=C(C(=O)[O-])O1)C1=CC=C(Br)C=C1	REAL300018605985	0	33	0.0	-71.98	299.46	8.56	-63.42
C[C@H](NCC1=CC=C(C(=O)[O-])O1)C1=CC=C(Br)C=C1	REAL300018605985	1	32	-1.0	-50.89	299.20	7.45	-43.44
C[C@H]([NH2+]CCC(C)(C)C(=O)[O-])C1=CC=C(Br)C=C1	REAL300018605986	0	38	0.0	-64.16	312.20	8.85	-55.31
C[C@H]([NH2+]C1CCC(C(=O)[O-])CC1)C1=CC=C(Br)C=C1	REAL300018605987	0	39	0.0	-57.65	308.63	9.57	-48.08
C[C@H]([NH2+]CC1=CC=CC(C(=O)[O-])=C1)C1=CC=C(Br)C=C1	REAL300018605988	0	36	0.0	-74.09	316.65	10.07	-64.02
C[C@H]([NH2+]CC1=CC(C(=O)[O-])=NN1)C1=CC=C(Br)C=C1	REAL300018605989	0	33	0.0	-80.73	298.07	6.48	-74.25
C[C@H](NCC1=CC(C(=O)[O-])=NN1)C1=CC=C(Br)C=C1	REAL300018605989	1	32	-1.0	-52.48	297.78	5.41	-47.07
CC1=CC(C[NH2+][C@@H](C)C2=CC=C(Br)C=C2)=CC(C)=C1OCC(=O)[O-]	REAL300018605990	0	46	0.0	-84.91	389.53	11.79	-73.12
C[C@H]([NH2+]C1CC[NH+](CCCC(=O)[O-])CC1)C1=CC=C(Br)C=C1	REAL300018605991	0	48	1.0	-120.22	374.37	10.87	-109.35
C[C@H](NC1CC[NH+](CCCC(=O)[O-])CC1)C1=CC=C(Br)C=C1	REAL300018605991	1	47	0.0	-56.89	375.95	9.91	-46.98
C[C@H]([NH2+]C1CCN(CCCC(=O)[O-])CC1)C1=CC=C(Br)C=C1	REAL300018605991	1	47	0.0	-72.33	371.93	8.63	-63.70
C[C@H]([NH2+]CC1=CC=C(OCC(=O)[O-])C=C1)C1=CC=C(Br)C=C1	REAL300018605992	0	40	0.0	-80.89	347.71	10.35	-70.54
C[C@H]([NH2+]CC1=CC=C(OCC(=O)[O-])C=C1)C1=CC=C(Br)C=C1	REAL300018605993	0	40	0.0	-80.89	347.71	10.35	-70.54
C[C@H]([NH2+]CC1=CSC(C(=O)[O-])=C1)C1=CC=C(Br)C=C1	REAL300018605994	0	33	0.0	-72.49	307.19	9.13	-63.36
C[C@H]([NH2+]C1CCC(CC(=O)[O-])CC1)C1=CC=C(Br)C=C1	REAL300018605995	0	42	0.0	-63.65	327.02	10.21	-53.44
C[C@H](NCC1=CC(C(=O)[O-])=NO1)C1=CC=C(Br)C=C1	REAL300018605996	0	31	-1.0	-50.15	293.61	6.50	-43.65
C[C@H]([NH2+]CC1=CC(C(=O)[O-])=NO1)C1=CC=C(Br)C=C1	REAL300018605996	1	32	0.0	-78.14	293.88	7.59	-70.55
C[C@H]([NH2+]CC1=CC=CC(C(=O)[O-])=N1)C1=CC=C(Br)C=C1	REAL300018605997	0	35	0.0	-71.54	312.50	8.23	-63.31
C[C@H](NCC1=CC=CC(C(=O)[O-])=N1)C1=CC=C(Br)C=C1	REAL300018605997	1	34	-1.0	-56.00	312.23	7.13	-48.87
C[C@H](NCC1=CC(C(=O)[O-])=NO1)C1=CC=C(Br)C=C1	REAL300018605998	0	31	-1.0	-50.15	293.61	6.50	-43.65
C[C@H]([NH2+]CC1=CC(C(=O)[O-])=NO1)C1=CC=C(Br)C=C1	REAL300018605998	1	32	0.0	-78.14	293.88	7.59	-70.55
CC([NH2+][C@@H](C)C1=CC=C(Br)C=C1)C1CC1C(=O)[O-]	REAL300018605999	0	36	0.0	-49.49	291.36	8.74	-40.75
C[C@H]([NH2+]C1CC(CC(=O)[O-])C1)C1=CC=C(Br)C=C1	REAL300018606000	0	36	0.0	-63.67	300.43	8.88	-54.79
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1F	REAL300018613178	0	46	0.0	-31.51	374.99	13.02	-18.49
CC(C)=CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613180	0	52	0.0	-31.72	396.85	13.37	-18.35
CC1(C)CC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC(C)(C)C1	REAL300018613181	0	58	0.0	-32.48	418.69	13.62	-18.86
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613182	0	56	0.0	-35.43	433.57	14.41	-21.02
O=C([O-])C(NCC1=CC=C(C2=CC=CS2)C=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613183	0	49	-1.0	-49.16	416.44	13.88	-35.28
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CS2)C=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613183	1	50	0.0	-33.80	415.64	14.93	-18.87
O=C([O-])C(NCC1=CC2=CC=CC=C2S1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613184	0	45	-1.0	-54.07	388.02	12.84	-41.23
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2S1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613184	1	46	0.0	-34.10	385.65	13.85	-20.25
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1	REAL300018613185	0	53	0.0	-33.21	417.55	13.16	-20.05
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CC=C1F	REAL300018613186	0	46	0.0	-33.24	374.38	12.99	-20.25
O=C([O-])C([NH2+]CC1=C2NC=CC2=CC=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613187	0	47	0.0	-32.14	380.95	12.35	-19.79
O=C([O-])C(NCC1=CSC([N+](=O)[O-])=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613188	0	41	-1.0	-44.23	369.26	11.03	-33.20
CC1CC(C)CC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C1	REAL300018613189	0	52	0.0	-32.17	381.69	12.62	-19.55
CC(C)CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1	REAL300018613190	0	55	0.0	-31.33	430.74	15.03	-16.30
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CC(C)=C1	REAL300018613191	0	49	0.0	-31.03	391.08	13.64	-17.39
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1[N+](=O)[O-]	REAL300018613192	0	49	0.0	-46.73	403.17	13.02	-33.71
O=C([O-])C([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613193	0	43	0.0	-32.77	381.73	13.32	-19.45
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)F)=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613194	0	47	0.0	-35.54	387.52	11.90	-23.64
O=C([O-])C(NCC1=NC=CS1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613195	0	38	-1.0	-49.27	335.17	8.49	-40.78
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC1	REAL300018613196	0	55	0.0	-29.18	397.79	13.65	-15.53
O=C([O-])C([NH2+]CC1=CN=CN=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613197	0	41	0.0	-35.15	337.90	10.32	-24.83
O=C([O-])C(NCC1=CN=CN=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613197	1	40	-1.0	-48.79	340.03	9.36	-39.43
O=C([O-])C([NH2+]CC1=CC=C2OC(F)(F)OC2=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613198	0	46	0.0	-35.62	389.19	11.45	-24.17
O=C([O-])C([NH2+]CC1=CC=NC2=CC=CC=C12)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613199	0	48	0.0	-34.61	382.92	12.52	-22.09
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1	REAL300018613200	0	49	0.0	-40.54	408.97	9.84	-30.70
CC1CCCC1[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613201	0	46	0.0	-31.57	351.82	11.76	-19.81
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613202	0	56	0.0	-33.23	440.45	13.74	-19.49
O=C([O-])C([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613203	0	50	0.0	-35.24	408.17	14.60	-20.64
O=C([O-])C([NH2+]C1CCOCC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613204	0	44	0.0	-32.59	339.48	9.33	-23.26
CC(C)CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613205	0	54	0.0	-32.24	407.07	13.51	-18.73
CCCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613206	0	51	0.0	-31.83	384.96	12.79	-19.04
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)S1	REAL300018613207	0	45	-1.0	-47.44	382.67	11.94	-35.50
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)S1	REAL300018613207	1	46	0.0	-29.42	383.18	13.03	-16.39
O=C([O-])C([NH2+]CC1=CCCOC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613208	0	45	0.0	-31.83	356.58	10.17	-21.66
CN1C2=CC=CC=C2N=C1CNC(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613209	0	48	-1.0	-55.87	395.48	11.62	-44.25
O=C([O-])C([NH2+]CC1=CC=C2OCCC2=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613210	0	48	0.0	-34.18	385.48	12.19	-21.99
O=C([O-])C([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613211	0	54	0.0	-32.88	422.19	12.22	-20.66
O=C([O-])C(NCC1=CN=CS1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613212	0	38	-1.0	-49.90	335.39	8.53	-41.37
O=C([O-])C([NH2+]CC1=C2C=CNC2=CC=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613213	0	47	0.0	-31.23	380.76	12.37	-18.86
CN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613214	0	42	-1.0	-49.81	350.78	10.43	-39.38
O=C([O-])C([NH2+]CC1=CC=C2C=CNC2=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613215	0	47	0.0	-33.58	380.95	12.36	-21.22
CC1=NN(C)C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613216	0	45	-1.0	-48.83	372.95	9.51	-39.32
CC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613217	0	46	0.0	-31.76	373.28	12.75	-19.01
O=C([O-])C([NH2+]CC1=CC=CC2=C1OC(F)(F)O2)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613218	0	46	0.0	-40.87	389.16	11.44	-29.43
O=C([O-])C(NCC1=CC=CC2=C1OC(F)(F)O2)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613218	1	45	-1.0	-59.77	389.98	10.44	-49.33
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613219	0	58	0.0	-31.98	424.36	15.12	-16.86
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613220	0	52	0.0	-34.43	418.80	13.99	-20.44
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613221	0	52	0.0	-35.83	417.69	13.97	-21.86
O=C([O-])C(NCC1=CSC=N1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613222	0	38	-1.0	-52.39	333.67	8.28	-44.11
O=C([O-])C([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613223	0	53	0.0	-36.69	407.46	10.10	-26.59
CC(C)(C)N1C=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=N1	REAL300018613224	0	51	-1.0	-54.87	413.40	11.11	-43.76
CN1N=CC=C1CNC(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613225	0	42	-1.0	-46.03	349.82	8.80	-37.23
O=C([O-])C([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613226	0	53	0.0	-36.37	418.61	12.22	-24.15
O=C([O-])C(NCC1=CN=C(N2CCCC2)N=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613226	1	52	-1.0	-47.44	418.08	11.15	-36.29
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613227	0	54	0.0	-33.09	434.56	11.84	-21.25
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1Cl	REAL300018613228	0	47	0.0	-36.50	393.80	12.16	-24.34
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613229	0	46	0.0	-29.11	375.32	9.12	-19.99
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613229	1	45	-1.0	-52.94	376.60	8.06	-44.88
O=C([O-])C(NCC1=CC=C(Br)C=N1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613230	0	41	-1.0	-45.52	365.36	10.05	-35.47
O=C([O-])C([NH2+]CC1=CC=CC2=NC=CC=C12)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613231	0	48	0.0	-33.74	380.28	12.45	-21.29
CC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)S1	REAL300018613232	0	41	-1.0	-50.70	357.33	9.25	-41.45
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCO2)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613233	0	49	0.0	-29.42	391.13	11.53	-17.89
O=C([O-])C(NCC1=CC=CC2=C1OCCO2)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613233	1	48	-1.0	-51.49	392.43	10.46	-41.03
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCCO2)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613234	0	52	0.0	-29.19	411.18	12.34	-16.85
O=C([O-])C(NCC1=CC=CC2=C1OCCCO2)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613234	1	51	-1.0	-49.79	409.95	11.20	-38.59
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613235	0	50	0.0	-33.18	409.01	14.58	-18.60
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613236	0	50	0.0	-31.74	402.49	14.38	-17.36
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613237	0	51	0.0	-36.95	418.75	13.63	-23.32
O=C([O-])C(NCC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613237	1	50	-1.0	-48.58	418.37	12.52	-36.06
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613238	0	53	0.0	-30.56	420.51	13.31	-17.25
CC(CN1C=NC=N1)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613239	0	45	0.0	-44.82	353.79	12.26	-32.56
C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1	REAL300018613240	0	52	0.0	-33.69	426.91	13.86	-19.83
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=CS1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613241	0	49	-1.0	-48.72	415.11	13.85	-34.87
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=CS1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613241	1	50	0.0	-31.60	415.63	14.93	-16.67
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)C=NC2=NN1	REAL300018613242	0	48	0.0	-40.07	391.33	10.84	-29.23
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=N1	REAL300018613243	0	44	0.0	-35.57	361.04	10.33	-25.24
CC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=N1	REAL300018613243	1	43	-1.0	-49.84	362.09	9.29	-40.55
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)S1	REAL300018613244	0	44	-1.0	-50.47	378.82	10.00	-40.47
O=C([O-])C(NCC1=CN=C2C=CC=CN12)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613245	0	45	-1.0	-49.99	375.90	11.71	-38.28
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)S1	REAL300018613246	0	46	-1.0	-52.82	391.51	10.33	-42.49
CC(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613247	0	53	0.0	-30.80	417.54	13.16	-17.64
CC(C)C1=NC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CS1	REAL300018613248	0	47	-1.0	-51.84	398.42	10.34	-41.50
O=C([O-])C(NCC1=CSC(C2CC2)=N1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613249	0	45	-1.0	-58.07	387.09	10.52	-47.55
CCC1=NC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CS1	REAL300018613250	0	44	-1.0	-51.46	378.46	9.83	-41.63
CC(CCC1=CC=CC(F)=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613251	0	52	0.0	-33.22	411.54	14.48	-18.74
CC1=CC=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613252	0	55	0.0	-33.24	427.83	15.12	-18.12
CC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1	REAL300018613253	0	55	0.0	-33.52	423.52	15.05	-18.47
O=C([O-])C([NH2+]C1CCC(F)(F)CC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613254	0	46	0.0	-33.05	358.82	11.82	-21.23
O=C([O-])C([NH2+]C1CC[NH+](CC2CC2)CC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613255	0	56	1.0	-76.77	416.53	13.78	-62.99
O=C([O-])C(NC1CC[NH+](CC2CC2)CC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613255	1	55	0.0	-56.15	417.62	12.83	-43.32
O=C([O-])C([NH2+]C1CCN(CC2CC2)CC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613255	1	55	0.0	-32.27	412.14	11.25	-21.02
CC(C)(C)C1=NC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CS1	REAL300018613256	0	50	-1.0	-49.72	415.92	10.77	-38.95
O=C([O-])C([NH2+]CC1=CC2=NC=CN=C2C=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613257	0	47	0.0	-35.48	383.69	10.69	-24.79
O=C([O-])C(NCC1=CN2C=C(Cl)C=CC2=N1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613258	0	45	-1.0	-50.81	392.91	12.23	-38.58
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)S1	REAL300018613259	0	50	-1.0	-50.96	417.48	11.07	-39.89
CC(C)C[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC1	REAL300018613260	0	58	1.0	-75.93	423.82	13.66	-62.27
CC(C)C[NH+]1CCC(NC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC1	REAL300018613260	1	57	0.0	-53.96	421.60	12.61	-41.35
CC1=CC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C(C)S1	REAL300018613261	0	45	-1.0	-47.84	380.55	11.79	-36.05
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C(C)S1	REAL300018613261	1	46	0.0	-30.52	377.35	12.83	-17.69
CC([NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1)C1CCCC1	REAL300018613262	0	49	0.0	-31.01	362.47	12.22	-18.79
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1	REAL300018613263	0	49	0.0	-35.96	406.74	13.12	-22.84
CC(C)(C)[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC1	REAL300018613264	0	58	1.0	-72.61	412.87	12.91	-59.70
CC(C)(C)[NH+]1CCC(NC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC1	REAL300018613264	1	57	0.0	-57.35	417.15	12.09	-45.26
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CC=C1SC	REAL300018613265	0	51	0.0	-35.43	417.18	12.66	-22.77
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NN1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613266	0	49	-1.0	-50.59	409.79	11.27	-39.32
C=CCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613267	0	49	0.0	-31.71	377.54	12.63	-19.08
CCN1C=CN=C1CNC(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613268	0	45	-1.0	-58.92	372.37	10.55	-48.37
CCOCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613269	0	46	0.0	-28.27	360.27	10.03	-18.24
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613270	0	55	0.0	-35.03	421.64	14.85	-20.18
O=C([O-])C(NCC1=CN(C2=CC=CC=C2)N=N1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613271	0	48	-1.0	-57.75	401.04	11.06	-46.69
C=CCC(C)C(C)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613272	0	49	0.0	-31.09	370.82	12.27	-18.82
CN1N=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C2=CC=CC=C21	REAL300018613273	0	48	-1.0	-52.97	399.16	11.14	-41.83
CN1C=CC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=N1	REAL300018613274	0	42	-1.0	-55.05	353.27	9.07	-45.98
O=C([O-])C(NCC1=NNC2=CC=CC=C21)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613275	0	45	-1.0	-50.24	376.16	9.89	-40.35
O=C([O-])C(NCC1=C2C=CC=CC2=NN1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613275	1	45	-1.0	-50.61	377.30	9.98	-40.63
CN(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1F	REAL300018613276	0	51	0.0	-32.72	408.56	11.83	-20.89
O=C([O-])C(NCC1=NC=CN1CC(F)(F)F)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613277	0	45	-1.0	-59.36	387.83	10.80	-48.56
CC1(C)CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)=CC=C2O1	REAL300018613278	0	54	0.0	-33.36	425.06	13.54	-19.82
CC1=NSC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613279	0	41	-1.0	-51.48	357.19	9.71	-41.77
O=C([O-])C(NCC1=COC(C2=CC=CC=C2)=N1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613280	0	48	-1.0	-60.51	407.05	9.78	-50.73
CC(CC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613281	0	46	0.0	-35.14	374.45	12.59	-22.55
CC1=CSC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=N1	REAL300018613282	0	41	-1.0	-51.48	355.80	8.96	-42.52
CC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613283	0	45	0.0	-33.16	356.23	11.04	-22.12
CC(CSC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613284	0	52	0.0	-33.26	405.74	13.09	-20.17
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)N1C	REAL300018613285	0	50	-1.0	-49.18	409.01	10.42	-38.76
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CN1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613286	0	49	-1.0	-50.59	408.14	11.55	-39.04
CC(C)OCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613287	0	49	0.0	-28.16	380.55	10.80	-17.36
CC(C)COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1	REAL300018613288	0	56	0.0	-32.92	441.23	14.04	-18.88
COCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1	REAL300018613289	0	54	0.0	-36.08	434.58	11.84	-24.24
COCC(CC(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613290	0	52	0.0	-29.28	391.14	11.78	-17.50
O=C([O-])C([NH2+]C1CCCOC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613291	0	44	0.0	-35.22	338.11	9.31	-25.91
CC1(C)CCCC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C1	REAL300018613292	0	55	0.0	-32.89	404.57	13.55	-19.34
CC1=CC(N(C)C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613293	0	54	0.0	-29.95	410.46	13.18	-16.77
O=C([O-])C([NH2+]CC1=CC=C2CCCC2=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613294	0	50	0.0	-31.65	393.77	14.22	-17.43
CC1=CC=CC=C1CC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613295	0	52	0.0	-34.49	398.96	14.06	-20.43
CC1=CC=CC(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613296	0	52	0.0	-34.53	404.41	14.28	-20.25
COC1=CC2=C(C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C3=CC=CC=C3)C=C1)OCO2	REAL300018613297	0	50	0.0	-32.29	403.73	10.36	-21.93
COC1=CC2=C(C=C1CNC(C(=O)[O-])C1=CC=C(C3=CC=CC=C3)C=C1)OCO2	REAL300018613297	1	49	-1.0	-51.38	403.57	9.22	-42.16
COC1=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)SC=C1	REAL300018613298	0	43	-1.0	-51.87	368.25	9.64	-42.23
CC(C)COC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613299	0	56	0.0	-30.44	440.61	14.01	-16.43
O=C([O-])C([NH2+]CC1=CC=C(F)C2=CC=CC=C12)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613300	0	49	0.0	-32.47	396.10	14.51	-17.96
O=C([O-])C([NH2+]CCC1CCOCC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613301	0	50	0.0	-35.66	383.02	10.90	-24.76
O=C([O-])C([NH2+]CC1CCSCC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613302	0	47	0.0	-34.18	370.17	12.39	-21.79
O=C([O-])C([NH2+]CC1CCCCCC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613303	0	52	0.0	-31.23	380.45	13.10	-18.13
CC1(C)CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)=C2O1	REAL300018613304	0	54	0.0	-28.09	426.82	13.56	-14.53
O=C([O-])C(NCC1=NC2=C(CCCC2)S1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613305	0	48	-1.0	-51.53	399.16	11.04	-40.49
O=C([O-])C(NCC1=CC=NC=C1Br)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613306	0	41	-1.0	-45.41	362.86	10.00	-35.41
O=C([O-])C([NH2+]CC1=CC=NC=C1Br)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613306	1	42	0.0	-32.96	358.09	11.09	-21.87
O=C([O-])C([NH2+]CC1=CC=NC=C1Cl)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613307	0	42	0.0	-33.80	356.19	11.04	-22.76
O=C([O-])C(NCC1=CC=NC=C1Cl)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613307	1	41	-1.0	-45.59	358.97	9.87	-35.72
CC1=CC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=NN1C	REAL300018613308	0	45	-1.0	-53.14	371.43	9.43	-43.71
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613309	0	49	0.0	-38.67	403.76	14.09	-24.58
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=N1	REAL300018613310	0	47	0.0	-35.41	382.54	10.93	-24.48
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=N1	REAL300018613310	1	46	-1.0	-49.31	383.35	9.95	-39.36
O=C([O-])C([NH2+]CC1=CC=CC(N2C=CC=N2)=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613311	0	50	0.0	-32.68	406.00	13.48	-19.20
CC1=CC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=NO1	REAL300018613312	0	41	-1.0	-48.84	346.00	9.41	-39.43
CCN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613313	0	45	-1.0	-48.64	371.28	11.51	-37.13
CC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)N1C	REAL300018613314	0	45	-1.0	-47.23	368.67	10.19	-37.04
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2C=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613315	0	48	0.0	-36.05	389.27	12.80	-23.25
O=C([O-])C(NCC1=CN=C2CCCN12)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613316	0	46	-1.0	-53.22	375.07	10.86	-42.36
CS(=O)(=O)N1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC1	REAL300018613317	0	51	0.0	-45.29	402.43	8.16	-37.13
O=C([O-])C(NCC1=CC=C(F)C=N1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613318	0	41	-1.0	-45.54	350.45	9.51	-36.03
CC1=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)SC=N1	REAL300018613319	0	41	-1.0	-50.44	354.84	9.06	-41.38
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613320	0	47	0.0	-33.74	385.49	11.71	-22.03
CC(CC1=CN=CC=N1)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613321	0	47	0.0	-34.72	370.69	10.65	-24.07
CC(C)(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=N1	REAL300018613322	0	53	0.0	-34.60	419.89	12.27	-22.33
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=N1	REAL300018613322	1	52	-1.0	-49.59	422.02	11.31	-38.28
CC1=NOC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613323	0	41	-1.0	-44.86	346.00	9.45	-35.41
CC1=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=CO1	REAL300018613324	0	42	-1.0	-53.17	350.54	10.15	-43.02
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C(Cl)=C1	REAL300018613325	0	46	0.0	-31.40	380.16	13.36	-18.04
CC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C(Cl)=C1	REAL300018613325	1	45	-1.0	-51.76	384.91	12.42	-39.34
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613326	0	45	0.0	-39.74	390.24	13.39	-26.35
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613326	1	44	-1.0	-45.21	389.74	12.31	-32.90
O=C([O-])C([NH2+]CCC1=CC=CC(Cl)=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613327	0	46	0.0	-36.15	387.83	13.63	-22.52
O=C([O-])C(NCC1=NOC=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613328	0	38	-1.0	-58.05	325.62	8.61	-49.44
CS(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1	REAL300018613329	0	48	0.0	-46.75	401.81	10.94	-35.81
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613330	0	45	0.0	-39.19	389.62	13.44	-25.75
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613330	1	44	-1.0	-46.11	391.72	12.42	-33.69
CCC1CC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CCO1	REAL300018613331	0	50	0.0	-32.46	381.57	10.93	-21.53
CC(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CCO1	REAL300018613332	0	53	0.0	-32.14	397.79	11.43	-20.71
O=C([O-])C([NH2+]CC1=CC=C2CCCCC2=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613333	0	53	0.0	-31.35	412.27	14.84	-16.51
O=C([O-])C([NH2+]C1CCC(C2CCCCC2)CC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613334	0	62	0.0	-29.24	438.80	15.52	-13.72
CC(C)CC(C)CC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613335	0	57	0.0	-32.15	419.27	13.62	-18.53
CCC1CCC1[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613336	0	46	0.0	-31.33	349.18	12.06	-19.27
CC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1	REAL300018613337	0	52	0.0	-34.34	406.99	14.32	-20.02
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)O1	REAL300018613338	0	46	-1.0	-49.12	385.53	9.24	-39.88
CC(C)(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613339	0	56	0.0	-30.98	429.98	13.49	-17.49
CC(C[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1)C1CCCCC1	REAL300018613340	0	55	0.0	-32.71	405.43	13.77	-18.94
NS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1	REAL300018613341	0	48	0.0	-40.64	403.83	7.30	-33.34
CC1=CN=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)O1	REAL300018613342	0	41	-1.0	-52.77	348.04	6.85	-45.92
O=C([O-])C([NH2+]C1CCC2=CC=CC(Cl)=C2C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613343	0	50	0.0	-35.03	400.84	14.30	-20.73
CC1=CNC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=N1	REAL300018613344	0	42	-1.0	-58.51	351.98	8.63	-49.88
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C(C)=C1	REAL300018613345	0	53	0.0	-31.27	410.74	13.03	-18.24
COC1=CC(C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613346	0	50	0.0	-31.86	397.85	12.34	-19.52
O=C([O-])C([NH2+]C1CCC(C2=CC=C(F)C=C2)C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613347	0	53	0.0	-35.17	415.07	14.68	-20.49
CC1=NC(C)=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)O1	REAL300018613348	0	44	-1.0	-47.51	367.12	7.41	-40.10
COCC1=CSC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613349	0	46	-1.0	-48.77	394.59	10.10	-38.67
COCC1=CSC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613349	1	47	0.0	-32.78	393.79	11.15	-21.63
CCCC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)S1	REAL300018613350	0	48	-1.0	-48.34	403.22	12.70	-35.64
CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)S1	REAL300018613350	1	49	0.0	-29.27	404.69	13.81	-15.46
CC1=CC=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)N=C1	REAL300018613351	0	44	-1.0	-49.85	365.48	10.10	-39.75
O=C([O-])C(NCC1=CC=NS1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613352	0	38	-1.0	-50.69	335.19	9.17	-41.52
CC(C)N1C=CN=C1CNC(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613353	0	48	-1.0	-58.33	391.23	11.19	-47.14
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=CC=C1[N+](=O)[O-]	REAL300018613354	0	48	0.0	-34.69	387.21	13.46	-21.23
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CC=C1Cl	REAL300018613355	0	47	0.0	-34.69	393.80	12.16	-22.53
CC1=CC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CS1	REAL300018613356	0	42	-1.0	-48.10	361.08	10.98	-37.12
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CS1	REAL300018613356	1	43	0.0	-30.64	359.51	12.04	-18.60
O=C([O-])C(NCC1=C2OC=CC2=CC=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613357	0	45	-1.0	-52.45	376.54	11.56	-40.89
O=C([O-])C([NH2+]CC1=C2OC=CC2=CC=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613357	1	46	0.0	-35.28	375.61	12.64	-22.64
O=C([O-])C(NCC1=NN(C2=CC=CC=C2)C=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613358	0	49	-1.0	-62.15	409.28	12.48	-49.67
O=C([O-])C(NCC1=CN=C(C(F)(F)F)S1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613359	0	41	-1.0	-46.18	376.46	9.76	-36.42
CC1CSCC1[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613360	0	44	0.0	-30.67	341.76	11.16	-19.51
CCC1=NN(C)C=C1CNC(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613361	0	48	-1.0	-51.71	394.57	10.49	-41.22
O=C([O-])C(NCC1=NN2CCCCC2=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613362	0	49	-1.0	-53.27	393.67	10.60	-42.67
CCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613363	0	49	0.0	-31.26	391.15	13.75	-17.51
COC1=NC=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)S1	REAL300018613364	0	42	-1.0	-49.66	368.17	6.90	-42.76
O=C([O-])C([NH2+]C1CC2=CC=C(Cl)C=C2C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613365	0	47	0.0	-34.06	387.96	13.89	-20.17
CC1=NC=CN=C1CNC(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613366	0	43	-1.0	-48.42	356.17	8.04	-40.38
O=C([O-])C([NH2+]C1CCC2(CC2)CC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613367	0	50	0.0	-32.17	379.13	13.01	-19.16
O=C([O-])C(NCC1=CC2=C(C=N1)OCCO2)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613368	0	47	-1.0	-51.03	388.50	8.62	-42.41
O=C([O-])C([NH2+]CC1=CN=C2C=CC(Cl)=CN12)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613369	0	46	0.0	-33.51	393.15	13.28	-20.23
O=C([O-])C([NH2+]C1C[C@@H]2CC[C@@H](C2)C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613370	0	50	0.0	-28.34	351.62	13.21	-15.13
CC1=CC=CN2C(CNC(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)=CN=C12	REAL300018613371	0	48	-1.0	-52.94	398.68	12.40	-40.54
CCN1N=CN=C1CNC(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613372	0	44	-1.0	-45.11	367.44	10.48	-34.63
CN1C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CN=C1Cl	REAL300018613373	0	43	0.0	-35.67	364.61	11.19	-24.48
CN1C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CN=C1Cl	REAL300018613373	1	42	-1.0	-46.87	366.97	10.16	-36.71
O=C([O-])C([NH2+]CC1=CC(C(F)(F)F)=NN1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613374	0	43	0.0	-36.86	369.34	9.65	-27.21
O=C([O-])C(NCC1=CC(C(F)(F)F)=NN1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613374	1	42	-1.0	-45.82	371.70	8.64	-37.18
CC1=CN=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)N1C	REAL300018613375	0	45	-1.0	-48.92	369.53	10.08	-38.84
O=C([O-])C([NH2+]CC1=CC2=C(F)C=CC=C2N1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613376	0	47	0.0	-37.01	386.65	12.33	-24.68
O=C([O-])C([NH2+]CC1=CC2=CC=C(F)C=C2N1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613377	0	47	0.0	-34.54	387.89	12.36	-22.18
CCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=N1	REAL300018613378	0	48	-1.0	-57.83	399.64	8.91	-48.92
CC1=C(Cl)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613379	0	46	0.0	-30.09	378.44	13.39	-16.70
O=C([O-])C(NCC1=CC2=CC=NC=C2S1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613380	0	44	-1.0	-51.75	382.76	11.05	-40.70
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2S1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613380	1	45	0.0	-36.70	381.71	12.09	-24.61
CC1=CC=CC2=NC=C(CNC(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)N21	REAL300018613381	0	48	-1.0	-49.60	384.54	12.13	-37.47
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613382	0	55	0.0	-35.05	433.48	13.04	-22.01
C=CCCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613383	0	55	0.0	-32.78	423.82	14.33	-18.45
C=CCCCCC(C)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613384	0	52	0.0	-32.20	402.32	13.55	-18.65
CC1=CC(Cl)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613385	0	46	0.0	-33.88	387.71	13.51	-20.37
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1	REAL300018613386	0	50	0.0	-33.53	404.66	12.08	-21.45
COCC(CC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613387	0	55	0.0	-26.01	403.22	11.75	-14.26
O=C([O-])C([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613388	0	48	0.0	-37.23	396.99	12.78	-24.45
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CC2=CC=CN=C12	REAL300018613389	0	51	0.0	-35.05	410.83	13.53	-21.52
CC(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C1	REAL300018613390	0	55	0.0	-28.69	397.10	13.65	-15.04
CC1=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)SN=N1	REAL300018613391	0	40	-1.0	-47.04	349.55	8.52	-38.52
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1C	REAL300018613392	0	56	0.0	-33.18	442.50	14.12	-19.06
COC1=C(C)C=NC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1C	REAL300018613393	0	51	-1.0	-56.38	412.88	10.15	-46.23
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613394	0	53	0.0	-28.78	421.48	13.92	-14.86
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C1	REAL300018613395	0	52	0.0	-28.77	380.25	13.17	-15.60
NC1=C(F)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613396	0	45	0.0	-30.77	365.54	10.48	-20.29
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)C=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613397	0	46	0.0	-36.19	382.44	13.25	-22.94
O=C([O-])C(NCC1=CC2=CC(Cl)=CN=C2O1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613398	0	44	-1.0	-48.25	389.83	9.32	-38.93
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCC2)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613399	0	50	0.0	-30.11	392.49	14.14	-15.97
O=C([O-])C(NCC1=NC(Cl)=CS1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613400	0	38	-1.0	-46.99	352.38	8.87	-38.12
COC1=NSC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613401	0	42	-1.0	-48.56	367.95	7.21	-41.35
O=C([O-])C(NCC1=NC=CC2=CC=CC=C21)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613402	0	47	-1.0	-55.17	386.93	11.53	-43.64
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=NN1C	REAL300018613403	0	46	0.0	-32.07	368.94	10.61	-21.46
O=C([O-])C([NH2+]C1CC2CCC(C2)C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613404	0	50	0.0	-28.51	352.11	13.20	-15.31
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC(C2=CC=CC=C2)C1	REAL300018613405	0	59	0.0	-34.07	446.41	15.77	-18.30
O=C([O-])C(NCC1=CN=C(C2CC2)O1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613406	0	45	-1.0	-47.79	377.78	8.57	-39.22
CC(C)(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C1	REAL300018613407	0	52	0.0	-32.67	383.30	12.57	-20.10
O=C([O-])C(NCC1=NC2=CC=C(F)C=C2S1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613408	0	44	-1.0	-49.16	388.71	10.81	-38.35
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CC2=CC=CC=C21	REAL300018613409	0	53	0.0	-34.21	422.74	13.92	-20.29
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613410	0	49	0.0	-33.95	395.86	10.75	-23.20
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613411	0	50	0.0	-33.29	406.03	12.61	-20.68
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1	REAL300018613412	0	53	0.0	-36.63	415.08	12.92	-23.71
CN1N=C(C2CC2)C=C1CNC(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613413	0	49	-1.0	-46.14	401.38	10.92	-35.22
O=C([O-])C([NH2+]C1CC[N@@H+]2CCCC2C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613414	0	53	1.0	-76.58	383.63	12.84	-63.74
O=C([O-])C([NH2+]C1CC[N@H+]2CCCC2C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613414	1	53	1.0	-73.87	390.57	12.64	-61.23
O=C([O-])C(NC1CC[N@@H+]2CCCC2C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613414	1	52	0.0	-54.32	389.77	11.66	-42.66
O=C([O-])C(NC1CC[N@H+]2CCCC2C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613414	1	52	0.0	-55.19	391.72	11.79	-43.40
O=C([O-])C([NH2+]C1CCC2(CCCCC2)CC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613415	0	59	0.0	-32.70	416.93	14.19	-18.51
CC([NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1)C(C)C1=CC=CC=C1	REAL300018613416	0	52	0.0	-30.52	399.72	13.99	-16.53
O=C([O-])C([NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613417	0	51	0.0	-36.90	402.38	13.39	-23.51
COC1=CC=CC2=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)C=CC=C12	REAL300018613418	0	53	0.0	-31.83	418.92	13.84	-17.99
O=C([O-])C(NCC1=CC=NN1CC1CC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613419	0	49	-1.0	-46.41	403.85	11.29	-35.12
CC(CCC1=CC=CN=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613420	0	51	0.0	-36.01	399.96	12.63	-23.38
CC(C)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613421	0	52	0.0	-31.11	409.80	14.27	-16.84
CN1N=CN=C1CNC(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613422	0	41	-1.0	-44.29	344.34	9.52	-34.77
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)O1	REAL300018613423	0	44	-1.0	-60.46	387.80	4.48	-55.98
O=C([O-])C([NH2+]C1CCC2(CCOCC2)CC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613424	0	57	0.0	-34.20	407.82	11.82	-22.38
COC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1C	REAL300018613425	0	49	0.0	-32.62	384.98	10.42	-22.20
CCC1=CNC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=N1	REAL300018613426	0	45	-1.0	-58.60	373.41	9.37	-49.23
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1Cl)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613427	0	46	0.0	-34.04	389.94	13.57	-20.47
O=C([O-])C(NCC1=CC2=CN=CC=C2O1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613428	0	44	-1.0	-49.85	373.26	10.10	-39.75
O=C([O-])C(NCC1=CC=C(C(F)(F)F)S1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613429	0	42	-1.0	-45.45	379.93	11.57	-33.88
CC1=C2C=C(CNC(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)NC2=CC=C1	REAL300018613430	0	49	-1.0	-52.39	403.23	11.95	-40.44
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)NC2=CC=C1	REAL300018613430	1	50	0.0	-33.84	402.42	12.93	-20.91
CCOC1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC1	REAL300018613431	0	53	0.0	-35.92	402.65	11.69	-24.23
O=C([O-])C([NH2+]CC1=CSC(C(F)(F)F)=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613432	0	43	0.0	-32.35	378.26	12.43	-19.92
O=C([O-])C(NCC1=CSC(C(F)(F)F)=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613432	1	42	-1.0	-43.40	378.76	11.37	-32.03
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C(C)=C1	REAL300018613433	0	56	0.0	-31.04	432.23	13.83	-17.21
CC1=C(C)NC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=N1	REAL300018613434	0	45	-1.0	-49.27	370.31	9.09	-40.18
CC1=CCC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC1	REAL300018613435	0	47	0.0	-32.86	361.45	12.28	-20.58
O=C([O-])C([NH2+]C1CCC2(CCCC2)CC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613436	0	56	0.0	-32.37	405.44	13.82	-18.55
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)N=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613437	0	45	0.0	-35.26	377.68	11.39	-23.87
O=C([O-])C([NH2+]C1CCC2=CC=CC=C2CC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613438	0	53	0.0	-31.59	399.25	14.28	-17.31
CCC1(C)CCC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC1	REAL300018613439	0	55	0.0	-32.03	395.25	13.02	-19.01
O=C([O-])C([NH2+]C1CCCC2=CC=CC=C2C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613440	0	53	0.0	-36.34	399.89	14.31	-22.03
CN1C=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C(C(F)F)=N1	REAL300018613441	0	46	0.0	-37.60	380.39	10.99	-26.61
CN1C=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C(C(F)F)=N1	REAL300018613441	1	45	-1.0	-53.68	381.04	9.96	-43.72
CC([NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1)C1CCCCCC1	REAL300018613442	0	55	0.0	-30.12	392.32	13.51	-16.61
CCC1(CC)CCC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC1	REAL300018613443	0	58	0.0	-30.14	410.81	13.57	-16.57
O=C([O-])C([NH2+]CC1=CC=CC2=C1CCOC2)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613444	0	51	0.0	-31.06	395.02	12.28	-18.78
O=C([O-])C([NH2+]CC1CC1C1=CC=C(F)C=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613445	0	50	0.0	-37.77	398.46	14.24	-23.53
CC(CC1=COC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613446	0	52	0.0	-40.39	413.12	14.03	-26.36
NS(=O)(=O)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613447	0	48	0.0	-37.63	401.83	7.24	-30.39
NS(=O)(=O)C1=CC=CC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613447	1	47	-1.0	-56.98	403.39	6.18	-50.80
CCCN1N=CC=C1CNC(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613448	0	48	-1.0	-46.75	394.09	10.60	-36.15
CC1=CC=C2C=C(CNC(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)NC2=C1	REAL300018613449	0	49	-1.0	-52.19	403.64	11.96	-40.23
CC1=CC=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)NC2=C1	REAL300018613449	1	50	0.0	-33.50	401.52	12.91	-20.59
O=C([O-])C([NH2+]CC1=C2CCCN2N=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613450	0	47	0.0	-36.68	376.06	10.95	-25.73
O=C([O-])C(NCC1=NN2CCCC2=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613451	0	46	-1.0	-54.76	375.61	9.78	-44.98
O=C([O-])C(NCC1=NC=C(C(F)(F)F)S1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613452	0	41	-1.0	-43.41	374.84	9.55	-33.86
O=C([O-])C([NH2+]C1CCCCC(C2=CC=CC=C2)C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613453	0	59	0.0	-34.05	437.78	15.59	-18.46
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C1	REAL300018613454	0	52	0.0	-31.70	389.44	12.99	-18.71
O=C([O-])C(NCC1=CC2=CC=CN=C2O1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613455	0	44	-1.0	-53.32	373.31	8.78	-44.54
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CC=C1N1C=NC=N1	REAL300018613456	0	52	0.0	-37.39	418.51	15.80	-21.59
CC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC1	REAL300018613457	0	52	0.0	-32.39	379.09	12.70	-19.69
CCC1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC1	REAL300018613458	0	55	0.0	-30.16	397.76	13.31	-16.85
CC1(C)CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC1	REAL300018613459	0	55	0.0	-32.17	387.91	12.87	-19.30
CC(C)(C)C1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC1	REAL300018613460	0	61	0.0	-33.66	428.68	14.14	-19.52
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CCN1C	REAL300018613461	0	51	0.0	-31.89	380.67	9.73	-22.16
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC[N@@H+]1C	REAL300018613461	1	52	1.0	-77.76	377.10	12.20	-65.56
CC1CC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC[N@H+]1C	REAL300018613461	1	52	1.0	-76.28	376.38	11.72	-64.56
CC1CC(NC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC[N@@H+]1C	REAL300018613461	1	51	0.0	-57.68	378.20	10.76	-46.92
CC1CC(NC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC[N@H+]1C	REAL300018613461	1	51	0.0	-61.30	379.50	10.86	-50.44
O=C([O-])C(NCC1=CC2=CC(F)=CC=C2O1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613462	0	45	-1.0	-49.34	384.96	11.90	-37.44
CC([NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1)C1CCCO1	REAL300018613463	0	47	0.0	-27.58	357.74	10.08	-17.50
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)F)C=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613464	0	50	0.0	-38.63	412.64	12.86	-25.77
COCC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613465	0	50	0.0	-33.74	403.33	12.04	-21.70
CN(C)CC1=NC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CS1	REAL300018613466	0	49	-1.0	-51.82	411.62	7.84	-43.98
CC1=CC=C(CC[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1	REAL300018613467	0	49	0.0	-35.55	391.18	13.77	-21.78
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1OC	REAL300018613468	0	54	0.0	-33.15	419.74	12.05	-21.10
O=C([O-])C([NH2+]CC1=CC=CC=C1C1CC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613469	0	50	0.0	-30.13	388.81	14.23	-15.90
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1F)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613470	0	46	0.0	-35.05	382.96	13.23	-21.82
CC1=CC(CC[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CC(C)=C1	REAL300018613471	0	52	0.0	-35.98	413.91	14.45	-21.53
CC(CCC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613472	0	49	0.0	-33.36	396.39	13.39	-19.97
O=C([O-])C(NCC1=CC(C2=CC=CC=N2)=NN1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613473	0	48	-1.0	-51.90	405.25	9.50	-42.40
CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613474	0	49	0.0	-41.31	387.56	11.39	-29.92
CN1N=CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)=CN=C21	REAL300018613475	0	48	0.0	-40.03	393.89	11.48	-28.55
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613476	0	52	0.0	-34.92	413.52	14.47	-20.45
COCC(CC1CCOCC1)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613477	0	57	0.0	-28.74	426.29	10.65	-18.09
CN1C=C(CCC[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=N1	REAL300018613478	0	49	0.0	-38.62	394.10	11.65	-26.97
CC1CCC2=C(C1)SC(CNC(C(=O)[O-])C1=CC=C(C3=CC=CC=C3)C=C1)=N2	REAL300018613479	0	51	-1.0	-48.37	417.45	11.59	-36.78
CCC1=CN=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)S1	REAL300018613480	0	44	-1.0	-49.78	378.56	10.09	-39.69
O=C([O-])C([NH2+]CC1=CC=C(F)N=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613481	0	42	0.0	-35.79	350.85	10.51	-25.28
O=C([O-])C([NH2+]C1CCC2COCCC2C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613482	0	54	0.0	-30.84	394.04	11.86	-18.98
CC1(C)CC2(CC([NH2+]C(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)C2)CO1	REAL300018613483	0	54	0.0	-37.51	408.65	11.71	-25.80
CC1CC2(CC([NH2+]C(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)C2)CO1	REAL300018613484	0	51	0.0	-36.89	385.93	10.93	-25.96
O=C([O-])C([NH2+]C1CCOC2=CC=CC=C2C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613485	0	51	0.0	-34.61	394.19	12.59	-22.02
O=C([O-])C([NH2+]C1CCCC2=C(C=CS2)C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613486	0	50	0.0	-36.74	392.52	13.50	-23.24
CN1C=NC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)=C21	REAL300018613487	0	49	0.0	-34.02	386.06	13.53	-20.49
COC1=CC=C(C)C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613488	0	50	0.0	-29.83	390.56	12.15	-17.68
O=C([O-])C(NCC1=NOC(C2CCC2)=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613489	0	48	-1.0	-57.15	395.78	11.54	-45.61
CC1(C2=CC(CNC(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)=NO2)CC1	REAL300018613490	0	48	-1.0	-50.65	398.00	11.50	-39.15
CCC1=CC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613491	0	49	0.0	-28.97	378.21	13.47	-15.50
CC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613492	0	46	0.0	-34.85	377.39	13.08	-21.77
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C(C)=C1C	REAL300018613493	0	52	0.0	-29.61	395.81	13.96	-15.65
O=C([O-])C(NCC1=CN=C2CCCCCN12)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613494	0	52	-1.0	-51.46	405.23	11.62	-39.84
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NO1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613495	0	48	-1.0	-54.43	405.34	12.53	-41.90
CCN1CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)=CC=C21	REAL300018613496	0	55	0.0	-32.60	428.89	12.97	-19.63
CC1(C)CC2(CO1)CCC([NH2+]C(C(=O)[O-])C1=CC=C(C3=CC=CC=C3)C=C1)CC2	REAL300018613497	0	60	0.0	-33.57	435.56	12.61	-20.96
CSC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1Cl	REAL300018613498	0	47	0.0	-36.37	403.49	13.78	-22.59
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CC=C1C1CC1	REAL300018613499	0	53	0.0	-31.06	414.68	14.91	-16.15
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CC=N1	REAL300018613500	0	49	0.0	-32.86	397.21	9.95	-22.91
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1C1CC1	REAL300018613501	0	53	0.0	-31.02	416.62	14.96	-16.06
O=C([O-])C([NH2+]C1CC(C2CCC2)C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613502	0	50	0.0	-32.71	379.31	13.06	-19.65
O=C([O-])C(NCC1=CN=C(C2CCOCC2)O1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613503	0	52	-1.0	-53.08	422.90	7.77	-45.31
O=C([O-])C(NCC1=NOC(C2CC2)=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613504	0	45	-1.0	-50.95	379.22	11.02	-39.93
CC1OC2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)C=C2C1C	REAL300018613505	0	54	0.0	-33.26	421.06	13.39	-19.87
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1OC(F)F	REAL300018613506	0	50	0.0	-31.16	407.60	12.64	-18.52
CC(C)C1=CC=C(O)C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613507	0	53	0.0	-33.43	416.16	11.62	-21.81
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)NN=C1C(F)(F)F	REAL300018613508	0	46	0.0	-34.96	385.10	10.24	-24.72
CC1=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)NN=C1C(F)(F)F	REAL300018613508	1	45	-1.0	-45.94	388.35	9.31	-36.63
O=C([O-])C([NH2+]C1CCC2(CCC2)CC1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613509	0	53	0.0	-32.62	392.19	13.36	-19.26
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1O	REAL300018613510	0	47	0.0	-32.25	380.68	10.25	-22.00
O=C([O-])C(NCC1=NC(C2CC2)=CS1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613511	0	45	-1.0	-52.11	384.85	10.44	-41.67
O=C([O-])C(NCC1=CN(CC2CC2)N=N1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613512	0	48	-1.0	-62.28	400.17	10.19	-52.09
O=C([O-])C([NH2+]CC1=CC=C2CCOC2=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613513	0	48	0.0	-35.64	384.12	12.16	-23.48
O=C([O-])C(NCC1=NC2=C(CCCC2)N1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613514	0	49	-1.0	-49.54	392.17	10.31	-39.23
O=C([O-])C([NH2+]CC1=CC=C2COCCC2=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613515	0	51	0.0	-33.05	403.29	12.43	-20.62
O=C([O-])C([NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613516	0	51	0.0	-36.79	412.55	12.16	-24.63
CSC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613517	0	47	0.0	-30.55	387.86	13.30	-17.25
O=C([O-])C([NH2+]C1CCC2=CC(Cl)=CC=C2C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613518	0	50	0.0	-35.64	402.18	14.34	-21.30
CC1(C)C2CC([NH2+]C(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)CC21	REAL300018613519	0	50	0.0	-29.61	374.87	12.86	-16.75
CCN1C=CC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=N1	REAL300018613520	0	45	-1.0	-52.60	373.47	9.85	-42.75
O=C([O-])C(NCC1=CC=C(CC2CC2)S1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613521	0	49	-1.0	-52.17	415.83	13.54	-38.63
O=C([O-])C([NH2+]CC1=CC=C(CC2CC2)S1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613521	1	50	0.0	-32.29	414.78	14.59	-17.70
O=C([O-])C([NH2+]CC1=CC=C(OC2CC2)C=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613522	0	51	0.0	-32.95	408.80	13.28	-19.67
O=C([O-])C([NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613523	0	57	0.0	-30.82	443.22	16.34	-14.48
C[NH+](C)CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1	REAL300018613524	0	58	1.0	-68.51	449.11	15.06	-53.45
CC1=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)OC2=CC=C(F)C=C12	REAL300018613525	0	48	-1.0	-49.26	405.37	12.51	-36.75
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613526	0	49	0.0	-39.88	406.99	14.20	-25.68
CN1N=C(C2=CC=CC=C2)C=C1CNC(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613527	0	52	-1.0	-50.04	430.47	12.49	-37.55
CCCN1C=CC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=N1	REAL300018613528	0	48	-1.0	-55.12	396.56	10.63	-44.49
CC(C)N1C=CC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=N1	REAL300018613529	0	48	-1.0	-55.01	393.73	10.39	-44.62
CC(C)(C)C1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613530	0	54	0.0	-34.04	420.98	12.84	-21.20
O=C([O-])C(NCC1=NN(CC(F)(F)F)C=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613531	0	45	-1.0	-53.89	391.35	10.34	-43.55
CN1C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=NC2=C1CCCC2	REAL300018613532	0	52	-1.0	-51.83	413.35	11.97	-39.86
CC1=CC=CC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=N1	REAL300018613533	0	44	-1.0	-50.78	365.78	10.02	-40.76
O=C([O-])C(NCC1=CC2=CC=CC=C2C=N1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613534	0	47	-1.0	-55.33	389.29	11.66	-43.67
COC1=NC(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CC=C1C	REAL300018613535	0	48	-1.0	-49.20	396.52	8.61	-40.59
O=C([O-])C([NH2+]CC1=CC=CC(C(F)F)=C1F)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613536	0	46	0.0	-31.08	386.85	13.24	-17.84
O=C([O-])C(NCC1=CC=CC(C(F)F)=C1F)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613536	1	45	-1.0	-50.19	385.05	12.11	-38.08
O=C([O-])C([NH2+]CC1=CC=CC2=C1COCC2)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613537	0	51	0.0	-31.20	394.97	12.31	-18.89
CCOC1=CC=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613538	0	50	0.0	-29.51	416.30	13.15	-16.36
CCOC1=CC=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613538	1	49	-1.0	-53.95	417.54	12.09	-41.86
O=C([O-])C(NCC1=CC2=C(CCCC2)O1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613539	0	49	-1.0	-49.24	393.35	12.09	-37.15
CCC(C)N1N=CC=C1CNC(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613540	0	51	-1.0	-49.25	411.95	11.05	-38.20
O=C([O-])C([NH2+]CC1=CN(C2CCCCC2)N=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613541	0	56	0.0	-35.27	434.23	13.40	-21.87
O=C([O-])C(NCC1=CN(C2CCCCC2)N=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613541	1	55	-1.0	-51.34	435.28	12.36	-38.98
O=C([O-])C([NH2+]C1CC2CCCCC2C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613542	0	53	0.0	-31.75	393.14	13.51	-18.24
COC1=CC(C)=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=N1	REAL300018613543	0	49	0.0	-33.65	390.54	9.63	-24.02
O=C([O-])C(NCC1=NC2=CC=CC=C2S1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613544	0	44	-1.0	-53.03	382.30	10.75	-42.28
COC1=CC=CC(C2CC([NH2+]C(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)C2)=C1	REAL300018613545	0	54	0.0	-36.35	421.77	13.35	-23.00
CC1=NOC(C2CC([NH2+]C(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)C2)=N1	REAL300018613546	0	48	0.0	-38.66	381.90	9.56	-29.10
O=C([O-])C([NH2+]C1CC(C2CCOCC2)C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613547	0	54	0.0	-34.92	406.24	11.90	-23.02
CCCN1C=NC=C1CNC(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613548	0	48	-1.0	-47.91	392.19	12.31	-35.60
O=C([O-])C([NH2+]CC=CC1=CC=C2OCOC2=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613549	0	50	0.0	-39.59	405.38	12.27	-27.32
O=C([O-])C([NH2+]CC1=CC=C(CC2CCC2)C=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613550	0	56	0.0	-31.15	439.38	15.83	-15.32
COC1=CC=C(CC(C)[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C(C)=C1	REAL300018613551	0	56	0.0	-38.38	429.80	13.42	-24.96
CCC1=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=NN1CC	REAL300018613552	0	51	-1.0	-55.65	409.95	11.21	-44.44
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C(C(F)(F)F)=CO1	REAL300018613553	0	46	0.0	-27.14	388.93	12.12	-15.02
CC1=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C(C(F)(F)F)=CO1	REAL300018613553	1	45	-1.0	-47.72	389.91	10.99	-36.73
CC(F)(F)C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613554	0	49	0.0	-31.98	402.79	13.87	-18.11
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CC1CCC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)CC2=CC=CC=C21	REAL300018613556	0	56	0.0	-36.26	411.03	14.61	-21.65
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CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1F	REAL300018613564	0	53	0.0	-38.44	425.11	13.27	-25.17
CC1=NN(C2CCCC2)C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=C1	REAL300018613565	0	55	-1.0	-49.54	438.48	12.44	-37.10
O=C([O-])C([NH2+]CC1=CC=NN1CC(F)F)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613566	0	46	0.0	-35.21	383.52	11.03	-24.18
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CC1=CN(C)C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=N1	REAL300018613571	0	45	-1.0	-55.28	370.79	10.19	-45.09
O=C([O-])C([NH2+]C1CC2CCCC(C2)C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613572	0	53	0.0	-33.17	382.48	13.10	-20.07
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O=C([O-])C([NH2+]CC1=CC=C(C2CCCCC2)C=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613578	0	59	0.0	-31.34	451.43	16.16	-15.18
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COC1=CC=CC=C1C=CC[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613580	0	51	0.0	-33.04	407.06	12.93	-20.11
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CC(C)(C)N1CCCC([NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C1	REAL300018613583	0	57	0.0	-32.89	411.83	10.80	-22.09
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CC1=CC=C(C2CCC([NH2+]C(C(=O)[O-])C3=CC=C(C4=CC=CC=C4)C=C3)CC2)C=C1	REAL300018613585	0	59	0.0	-30.36	439.27	16.03	-14.33
O=C([O-])C([NH2+]CC1=CC=C(CF)C=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613586	0	46	0.0	-33.84	377.57	13.17	-20.67
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O=C([O-])C([NH2+]CC1=CC=C2SC=CC2=C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613587	1	46	0.0	-33.85	386.51	13.71	-20.14
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CC(CC1=CN(C)N=C1)[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613589	0	49	0.0	-41.31	387.56	11.39	-29.92
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CCC(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)C=C1	REAL300018613594	0	55	0.0	-31.03	426.95	14.91	-16.12
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CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]C(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613597	0	50	0.0	-35.03	408.14	14.19	-20.84
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CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)=CN=C1N1C=CC=N1	REAL300018613602	0	52	0.0	-37.17	419.83	13.64	-23.53
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CCCN1N=C(C)C=C1CNC(C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=C1	REAL300018613604	0	51	-1.0	-48.02	416.27	11.12	-36.90
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=C(C3=CC=CC=C3)C=C2)O1	REAL300018613605	0	50	-1.0	-48.03	408.42	8.72	-39.31
O=C([O-])C1=CC=C(C[NH2+]C2CCCOC3=CC=C(Br)C=C32)C=C1	REAL300018613606	0	41	0.0	-73.92	342.12	10.41	-63.51
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O=C([O-])CN1CCC([NH2+]C2CCCOC3=CC=C(Br)C=C32)CC1	REAL300018613609	0	46	0.0	-61.18	354.35	7.61	-53.57
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O=C([O-])C1=COC(C[NH2+]C2CCCOC3=CC=C(Br)C=C32)=C1	REAL300018613610	1	38	0.0	-66.27	325.18	8.66	-57.61
O=C([O-])C1CCC([NH2+]C2CCCOC3=CC=C(Br)C=C32)CC1	REAL300018613611	0	44	0.0	-50.31	333.39	9.94	-40.37
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O=C([O-])C1=CC=C(CNC2CCCOC3=CC=C(Br)C=C32)O1	REAL300018613614	0	37	-1.0	-48.03	325.66	7.90	-40.13
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CC(C)(CC[NH2+]C1CCCOC2=CC=C(Br)C=C21)C(=O)[O-]	REAL300018613615	0	43	0.0	-58.63	337.66	9.20	-49.43
O=C([O-])C1CCC([NH2+]C2CCCOC3=CC=C(Br)C=C32)CC1	REAL300018613616	0	44	0.0	-50.31	333.39	9.94	-40.37
O=C([O-])C1=CC=CC(C[NH2+]C2CCCOC3=CC=C(Br)C=C32)=C1	REAL300018613617	0	41	0.0	-73.33	342.14	10.40	-62.93
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O=C([O-])C1=NOC(C[NH2+]C2CCCOC3=CC=C(Br)C=C32)=C1	REAL300018613621	1	37	0.0	-69.78	319.34	7.94	-61.84
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O=C([O-])C1=CC=CC(C[NH2+]C2CCCOC3=CC=C(Br)C=C32)=N1	REAL300018613622	1	40	0.0	-58.71	337.96	8.58	-50.13
O=C([O-])C1=NOC(CNC2CCCOC3=CC=C(Br)C=C32)=C1	REAL300018613623	0	36	-1.0	-51.40	320.07	6.96	-44.44
O=C([O-])C1=NOC(C[NH2+]C2CCCOC3=CC=C(Br)C=C32)=C1	REAL300018613623	1	37	0.0	-69.78	319.34	7.94	-61.84
CC([NH2+]C1CCCOC2=CC=C(Br)C=C21)C1CC1C(=O)[O-]	REAL300018613624	0	41	0.0	-52.97	328.13	9.48	-43.49
O=C([O-])CC1CC([NH2+]C2CCCOC3=CC=C(Br)C=C32)C1	REAL300018613625	0	41	0.0	-50.19	329.22	9.43	-40.76
CC1CC([NH2+]C2CCCOC3=CC=C(Br)C=C32)CCC1C(=O)[O-]	REAL300018613626	0	47	0.0	-52.04	353.16	10.49	-41.55
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CC1=C(C[NH2+]C2CCCOC3=CC=C(Br)C=C32)C=C(C(=O)[O-])O1	REAL300018613628	0	41	0.0	-72.32	343.99	9.56	-62.76
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CC1=C(C(=O)[O-])OC(CNC2CCCOC3=CC=C(Br)C=C32)=C1	REAL300018613629	0	40	-1.0	-48.75	343.62	8.51	-40.24
CC1=C(C(=O)[O-])OC(C[NH2+]C2CCCOC3=CC=C(Br)C=C32)=C1	REAL300018613629	1	41	0.0	-61.24	342.89	9.50	-51.74
CC(CC(C)(C)CC(=O)[O-])[NH2+]C1CCCOC2=CC=C(Br)C=C21	REAL300018613630	0	49	0.0	-60.61	355.90	10.46	-50.15
CC1C(CC(=O)[O-])CCC1[NH2+]C1CCCOC2=CC=C(Br)C=C21	REAL300018613631	0	47	0.0	-64.91	344.12	10.42	-54.49
CC1(C(=O)[O-])CC([NH2+]C2CCCOC3=CC=C(Br)C=C32)C1	REAL300018613632	0	41	0.0	-52.14	321.49	8.87	-43.27
CN1C=C(C[NH2+]C2CCCOC3=CC=C(Br)C=C32)C(C(=O)[O-])=N1	REAL300018613633	0	41	0.0	-43.76	342.06	8.24	-35.52
CN1C=C(CNC2CCCOC3=CC=C(Br)C=C32)C(C(=O)[O-])=N1	REAL300018613633	1	40	-1.0	-62.15	344.13	7.22	-54.93
CCC1=C(C(=O)[O-])C=C(CNC2CCCOC3=CC=C(Br)C=C32)O1	REAL300018613634	0	43	-1.0	-52.86	365.38	9.17	-43.69
CCC1=C(C(=O)[O-])C=C(C[NH2+]C2CCCOC3=CC=C(Br)C=C32)O1	REAL300018613634	1	44	0.0	-66.52	364.65	10.16	-56.36
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O=C([O-])COC1=CC=C(C[NH2+]CC=C2CCSCC2)C=C1	REAL300018613712	0	42	0.0	-82.18	344.87	9.65	-72.53
O=C([O-])COC1=CC=C(C[NH2+]CC=C2CCSCC2)C=C1	REAL300018613713	0	42	0.0	-82.18	344.87	9.65	-72.53
CC(OC1=CC=C(C[NH2+]CC=C2CCSCC2)C=C1)C(=O)[O-]	REAL300018613714	0	45	0.0	-83.28	362.75	10.24	-73.04
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CC=C2CCSCC2)C=C1	REAL300018613715	0	45	0.0	-80.19	372.47	9.36	-70.83
O=C([O-])C(F)(F)C1CCCC([NH2+]CC=C2CCSCC2)C1	REAL300018613716	0	44	0.0	-67.82	339.56	9.45	-58.37
O=C([O-])C(F)(F)C1CCC([NH2+]CC=C2CCSCC2)C1	REAL300018613717	0	41	0.0	-68.36	326.87	9.08	-59.28
O=C([O-])C1=CC=C(C[NH2+]CC=C2CCSCC2)C=C1Cl	REAL300018613718	0	38	0.0	-83.65	326.40	9.75	-73.90
O=C([O-])C1=CC=C(C[NH2+]CC=C2CCSCC2)C(C(F)(F)F)=C1	REAL300018613719	0	41	0.0	-79.45	342.34	10.43	-69.02
O=C([O-])C1=CC=C(C[NH2+]CC=C2CCSCC2)C=C1Br	REAL300018613720	0	38	0.0	-82.29	330.14	9.85	-72.44
O=C([O-])CCCC1CCCC([NH2+]CC=C2CCSCC2)C1	REAL300018613721	0	50	0.0	-71.45	367.55	11.12	-60.33
O=C([O-])CN1C=C(C[NH2+]CC=C2CCSCC2)C(C2=CC=CC=C2)=N1	REAL300018613722	0	48	0.0	-73.28	393.15	10.94	-62.34
O=C([O-])C1(C2=CC=CC=C2)CC([NH2+]CC=C2CCSCC2)C1	REAL300018613723	0	45	0.0	-61.82	353.09	10.82	-51.00
O=C([O-])C1=CC2=C(SC(C[NH2+]CC=C3CCSCC3)=C2)S1	REAL300018613724	0	38	0.0	-85.14	342.13	10.05	-75.09
O=C([O-])C1=C2N=CC(C[NH2+]CC=C3CCSCC3)=CN2N=C1	REAL300018613725	0	40	0.0	-102.87	336.69	8.31	-94.56
CC(OC1=CC=C(Cl)C=C1C[NH2+]CC=C1CCSCC1)C(=O)[O-]	REAL300018613726	0	45	0.0	-54.42	378.76	10.82	-43.60
O=C([O-])C1=CC(F)=C(C[NH2+]CC=C2CCSCC2)C(F)=C1	REAL300018613727	0	38	0.0	-67.86	324.45	9.41	-58.45
O=C([O-])C1=CC(F)=C(CNCC=C2CCSCC2)C(F)=C1	REAL300018613727	1	37	-1.0	-41.23	321.30	8.05	-33.18
O=C([O-])C1=CN2C(C[NH2+]CC=C3CCSCC3)=CN=C2C=C1	REAL300018613728	0	41	0.0	-67.65	340.74	9.78	-57.87
O=C([O-])C1=CN2C(C[NH2+]CC=C3CCSCC3)=CN=C2C(Br)=C1	REAL300018613729	0	41	0.0	-69.13	362.04	10.35	-58.78
O=C([O-])C1=CN=C2C(C[NH2+]CC=C3CCSCC3)=CC=CN12	REAL300018613730	0	41	0.0	-84.33	339.57	9.08	-75.25
O=C([O-])C1=CC=CC(C[NH2+]CC=C2CCSCC2)=C1Br	REAL300018613731	0	38	0.0	-68.80	325.05	9.77	-59.03
O=C([O-])C1=CC=CC(CNCC=C2CCSCC2)=C1Br	REAL300018613731	1	37	-1.0	-47.75	322.19	8.40	-39.35
O=C([O-])[C@H]1C[C@H](N2C=CC(C[NH2+]CC=C3CCSCC3)=N2)C1	REAL300018613732	0	45	0.0	-73.36	360.72	8.96	-64.40
O=C([O-])[C@H]1C[C@H](N2C=CC(CNCC=C3CCSCC3)=N2)C1	REAL300018613732	1	44	-1.0	-45.83	357.31	7.59	-38.24
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH2+]CC=C2CCSCC2)C1	REAL300018613733	0	45	0.0	-84.92	360.95	9.25	-75.67
O=C([O-])C1=CC(C[NH2+]CC=C2CCSCC2)=CC(C(F)(F)F)=C1	REAL300018613734	0	41	0.0	-74.28	352.93	10.36	-63.92
O=C([O-])C1=CC(Br)=CN2C(C[NH2+]CC=C3CCSCC3)=CN=C12	REAL300018613735	0	41	0.0	-91.90	362.12	10.56	-81.34
O=C([O-])C1(C2=CC=CC(Br)=C2)CC([NH2+]CC=C2CCSCC2)C1	REAL300018613736	0	45	0.0	-59.26	373.54	11.42	-47.84
O=C([O-])C1=CC(Br)=CC(C[NH2+]CC=C2CCSCC2)=C1	REAL300018613737	0	38	0.0	-73.11	335.18	9.96	-63.15
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH2+]CCCCC(F)(F)F)O1	REAL300018613738	0	42	0.0	-68.79	360.16	11.04	-57.75
O=C([O-])C1=CC=C(COC2=CC=CC=C2C[NH2+]CCCCC(F)(F)F)C=C1	REAL300018613739	0	49	0.0	-75.02	413.92	11.88	-63.14
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CCCCC(F)(F)F)O2)C=C1	REAL300018613740	0	42	0.0	-85.77	363.93	10.37	-75.40
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CCCCC(F)(F)F)O2)C=C1	REAL300018613741	0	42	0.0	-85.77	363.93	10.37	-75.40
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[NH2+]CCCCC(F)(F)F	REAL300018613742	0	42	0.0	-56.97	358.78	9.76	-47.21
CC1=CC(C[NH2+]CCCCC(F)(F)F)=CC(C)=C1OCC(=O)[O-]	REAL300018613743	0	45	0.0	-85.66	379.15	10.35	-75.31
O=C([O-])CCC[NH+]1CCC([NH2+]CCCCC(F)(F)F)CC1	REAL300018613744	0	47	1.0	-117.51	361.24	9.27	-108.24
O=C([O-])CCCN1CCC([NH2+]CCCCC(F)(F)F)CC1	REAL300018613744	1	46	0.0	-74.86	359.26	7.08	-67.78
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+]CCCCC(F)(F)F	REAL300018613745	0	44	0.0	-76.03	368.35	8.26	-67.77
O=C([O-])COC1=CC=C(C[NH2+]CCCCC(F)(F)F)C=C1	REAL300018613746	0	39	0.0	-81.69	335.06	8.80	-72.89
O=C([O-])COC1=CC=C(C[NH2+]CCCCC(F)(F)F)C=C1	REAL300018613747	0	39	0.0	-81.69	335.06	8.80	-72.89
CC(OC1=CC=C(C[NH2+]CCCCC(F)(F)F)C=C1)C(=O)[O-]	REAL300018613748	0	42	0.0	-81.87	352.93	9.40	-72.47
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CCCCC(F)(F)F)C=C1	REAL300018613749	0	42	0.0	-80.81	362.57	8.52	-72.29
O=C([O-])C(F)(F)C1CCCC([NH2+]CCCCC(F)(F)F)C1	REAL300018613750	0	41	0.0	-69.11	329.95	8.61	-60.50
O=C([O-])C(F)(F)C1CCC([NH2+]CCCCC(F)(F)F)C1	REAL300018613751	0	38	0.0	-69.45	314.80	8.21	-61.24
O=C([O-])C1=CC=C(C[NH2+]CCCCC(F)(F)F)C=C1Cl	REAL300018613752	0	35	0.0	-83.27	316.51	8.91	-74.36
O=C([O-])C1=CC=C(C[NH2+]CCCCC(F)(F)F)C(C(F)(F)F)=C1	REAL300018613753	0	38	0.0	-80.62	332.42	9.57	-71.05
CC1=CC(Br)=C(OCC(=O)[O-])C(C[NH2+]CCCCC(F)(F)F)=C1	REAL300018613754	0	42	0.0	-57.96	376.40	10.19	-47.77
O=C([O-])C1=CC=C(C[NH2+]CCCCC(F)(F)F)C=C1Br	REAL300018613755	0	35	0.0	-81.94	320.24	9.01	-72.93
O=C([O-])CCCC1CCCC([NH2+]CCCCC(F)(F)F)C1	REAL300018613756	0	47	0.0	-71.83	357.66	10.27	-61.56
O=C([O-])CN1C=C(C[NH2+]CCCCC(F)(F)F)C(C2=CC=CC=C2)=N1	REAL300018613757	0	45	0.0	-73.55	383.29	10.12	-63.43
O=C([O-])C1(C2=CC=CC=C2)CC([NH2+]CCCCC(F)(F)F)C1	REAL300018613758	0	42	0.0	-57.94	345.61	10.04	-47.90
O=C([O-])C1=CC2=C(SC(C[NH2+]CCCCC(F)(F)F)=C2)S1	REAL300018613759	0	35	0.0	-84.86	332.24	9.21	-75.65
O=C([O-])C1=C2N=CC(C[NH2+]CCCCC(F)(F)F)=CN2N=C1	REAL300018613760	0	37	0.0	-101.96	326.80	7.47	-94.49
CC(OC1=CC=C(Cl)C=C1C[NH2+]CCCCC(F)(F)F)C(=O)[O-]	REAL300018613761	0	42	0.0	-51.29	368.34	9.95	-41.34
O=C([O-])C1=CC(F)=C(C[NH2+]CCCCC(F)(F)F)C(F)=C1	REAL300018613762	0	35	0.0	-68.16	314.57	8.57	-59.59
O=C([O-])C1=CN2C(C[NH2+]CCCCC(F)(F)F)=CN=C2C=C1	REAL300018613763	0	38	0.0	-66.80	330.85	8.94	-57.86
O=C([O-])C1=CN2C(C[NH2+]CCCCC(F)(F)F)=CN=C2C(Br)=C1	REAL300018613764	0	38	0.0	-68.20	352.15	9.50	-58.70
O=C([O-])C1=CN=C2C(C[NH2+]CCCCC(F)(F)F)=CC=CN12	REAL300018613765	0	38	0.0	-83.59	329.67	8.23	-75.36
O=C([O-])C1=CC=CC(C[NH2+]CCCCC(F)(F)F)=C1Br	REAL300018613766	0	35	0.0	-69.73	315.15	8.94	-60.79
O=C([O-])[C@H]1C[C@H](N2C=CC(C[NH2+]CCCCC(F)(F)F)=N2)C1	REAL300018613767	0	42	0.0	-73.11	350.99	8.12	-64.99
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH2+]CCCCC(F)(F)F)C1	REAL300018613768	0	42	0.0	-84.64	351.84	8.42	-76.22
O=C([O-])C1=CC(C[NH2+]CCCCC(F)(F)F)=CC(C(F)(F)F)=C1	REAL300018613769	0	38	0.0	-74.63	342.70	9.50	-65.13
O=C([O-])C1=CC(Br)=CN2C(C[NH2+]CCCCC(F)(F)F)=CN=C12	REAL300018613770	0	38	0.0	-91.68	352.22	9.71	-81.97
O=C([O-])C1(C2=CC=CC(Br)=C2)CC([NH2+]CCCCC(F)(F)F)C1	REAL300018613771	0	42	0.0	-42.53	361.64	10.88	-31.65
O=C([O-])C1=CC(Br)=CC(C[NH2+]CCCCC(F)(F)F)=C1	REAL300018613772	0	35	0.0	-73.52	325.29	9.12	-64.40
O=C([O-])C1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)C=C1	REAL300018613773	0	42	-1.0	-49.19	373.94	12.18	-37.01
O=C([O-])C1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)C=C1	REAL300018613773	1	43	0.0	-78.56	373.89	13.13	-65.43
CC1=C(C(=O)[O-])C=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)O1	REAL300018613774	0	42	-1.0	-47.75	377.22	11.22	-36.53
O=C([O-])C1=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)C=CO1	REAL300018613775	0	39	-1.0	-45.73	349.02	10.33	-35.40
O=C([O-])CN1CCC([NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)CC1	REAL300018613776	0	48	0.0	-68.46	386.21	10.29	-58.17
O=C([O-])C[NH+]1CCC(NC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)CC1	REAL300018613776	1	48	0.0	-33.68	386.31	11.52	-22.16
O=C([O-])C1=COC(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)=C1	REAL300018613777	0	39	-1.0	-47.37	359.24	10.49	-36.88
O=C([O-])C1CCC([NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)CC1	REAL300018613778	0	46	0.0	-57.60	365.63	12.64	-44.96
O=C([O-])CN1C=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)N=N1	REAL300018613779	0	41	-1.0	-48.99	372.93	9.08	-39.91
O=C([O-])C1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)O1	REAL300018613780	0	39	-1.0	-49.70	358.97	10.74	-38.96
O=C([O-])C1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)O1	REAL300018613781	0	39	-1.0	-49.70	358.97	10.74	-38.96
CC(C)(CC[NH2+]C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1F)C(=O)[O-]	REAL300018613782	0	45	0.0	-60.81	369.90	11.92	-48.89
O=C([O-])C1CCC([NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)CC1	REAL300018613783	0	46	0.0	-57.60	365.63	12.64	-44.96
O=C([O-])C1=CC=CC(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)=C1	REAL300018613784	0	42	-1.0	-49.04	376.16	12.25	-36.79
O=C([O-])C1=CC=CC(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)=C1	REAL300018613784	1	43	0.0	-71.44	373.92	13.12	-58.32
O=C([O-])C1=NNC(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)=C1	REAL300018613785	0	39	-1.0	-51.32	355.37	8.60	-42.72
O=C([O-])COC1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)C=C1	REAL300018613786	0	46	-1.0	-46.92	405.27	12.42	-34.50
O=C([O-])COC1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)C=C1	REAL300018613786	1	47	0.0	-77.81	405.37	13.40	-64.41
O=C([O-])COC1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)C=C1	REAL300018613787	0	46	-1.0	-46.92	405.27	12.42	-34.50
O=C([O-])COC1=CC=C(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)C=C1	REAL300018613787	1	47	0.0	-77.81	405.37	13.40	-64.41
O=C([O-])C1=CC(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)=CS1	REAL300018613788	0	39	-1.0	-47.06	366.70	11.31	-35.75
O=C([O-])C1=CC(C[NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)=CS1	REAL300018613788	1	40	0.0	-68.50	364.46	12.18	-56.32
O=C([O-])CC1CCC([NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)CC1	REAL300018613789	0	49	0.0	-70.11	390.52	13.10	-57.01
O=C([O-])C1=NOC(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)=C1	REAL300018613790	0	38	-1.0	-48.34	351.18	9.71	-38.63
O=C([O-])C1=CC=CC(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)=N1	REAL300018613791	0	41	-1.0	-54.96	372.01	10.41	-44.55
O=C([O-])C1=NOC(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)=C1	REAL300018613792	0	38	-1.0	-48.34	351.18	9.71	-38.63
CC([NH2+]C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1F)C1CC1C(=O)[O-]	REAL300018613793	0	43	0.0	-60.20	357.67	12.03	-48.17
O=C([O-])CC1CC([NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)C1	REAL300018613794	0	43	0.0	-65.79	362.17	12.14	-53.65
CC1CC([NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)CCC1C(=O)[O-]	REAL300018613795	0	49	0.0	-57.52	381.48	13.10	-44.42
O=C([O-])C=CC1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)O1	REAL300018613796	0	43	-1.0	-54.21	393.47	10.34	-43.87
O=C([O-])C(F)(F)C1CCC([NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)C1	REAL300018613797	0	46	0.0	-66.62	389.05	12.87	-53.75
CC1=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)C=C(C(=O)[O-])O1	REAL300018613798	0	42	-1.0	-48.51	379.19	11.35	-37.16
CC1=C(C(=O)[O-])OC(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)=C1	REAL300018613799	0	42	-1.0	-50.53	376.94	11.34	-39.19
CC(CC(C)(C)CC(=O)[O-])[NH2+]C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1F	REAL300018613800	0	51	0.0	-56.50	389.80	13.06	-43.44
CC1C(CC(=O)[O-])CCC1[NH2+]C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1F	REAL300018613801	0	49	0.0	-69.75	389.91	12.99	-56.76
CC1(C(=O)[O-])CC([NH2+]C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)C1	REAL300018613802	0	43	0.0	-55.59	359.39	11.84	-43.75
CN1C=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)C(C(=O)[O-])=N1	REAL300018613803	0	42	-1.0	-56.60	374.43	9.94	-46.66
CCC1=C(C(=O)[O-])C=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)O1	REAL300018613804	0	45	-1.0	-48.33	398.69	11.99	-36.34
CC(CCCC(C)(C)C(=O)[O-])[NH2+]C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1F	REAL300018613805	0	54	0.0	-71.65	420.11	13.76	-57.89
O=C([O-])C1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)N=C1	REAL300018613806	0	41	-1.0	-45.42	369.37	10.30	-35.12
CN1N=C(C(=O)[O-])C=C1CNC(C1=CC=CC=C1)C1=CC=C(Cl)C=C1F	REAL300018613807	0	42	-1.0	-56.24	377.41	9.89	-46.35
O=C([O-])CCC1=CC=C(CNC(C2=CC=CC=C2)C2=CC=C(Cl)C=C2F)O1	REAL300018613808	0	45	-1.0	-44.40	399.03	12.01	-32.39
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COC1=CN=CC(CN(C)CC2=CN3N=CC(C(=O)[O-])=C3N=C2)=C1	REAL300018613867	0	40	-1.0	-65.28	338.06	4.55	-60.73
COC1=CN=CC(CN(C)CC2=CC(Cl)=CC=C2OC(C)C(=O)[O-])=C1	REAL300018613868	0	45	-1.0	-49.34	380.19	7.06	-42.28
COC1=CN=CC(CN(C)CC2=C(F)C=C(C(=O)[O-])C=C2F)=C1	REAL300018613869	0	38	-1.0	-45.01	323.41	5.69	-39.32
COC1=CN=CC(CN(C)CC2=CN=C3C=CC(C(=O)[O-])=CN23)=C1	REAL300018613870	0	41	-1.0	-48.89	342.54	6.00	-42.89
COC1=CN=CC(CN(C)CC2=CN=C(C(=O)[O-])C=C2C)=C1	REAL300018613871	0	40	-1.0	-57.62	330.12	4.56	-53.06
COC1=CN=CC(C[N@H+](C)CC2=CN=C(C(=O)[O-])C=C2C)=C1	REAL300018613871	1	41	0.0	-85.65	328.86	6.77	-78.88
COC1=CN=CC(C[N@@H+](C)CC2=CN=C(C(=O)[O-])C=C2C)=C1	REAL300018613871	1	41	0.0	-86.72	328.83	6.86	-79.86
COC1=CN=CC(CN(C)CC2=CC=CN3C(C(=O)[O-])=CN=C23)=C1	REAL300018613872	0	41	-1.0	-58.25	337.86	5.28	-52.97
COC1=CN=CC(C[N@H+](C)CC2=CC=CN3C(C(=O)[O-])=CN=C23)=C1	REAL300018613872	1	42	0.0	-83.00	339.78	7.61	-75.39
COC1=CN=CC(C[N@@H+](C)CC2=CC=CN3C(C(=O)[O-])=CN=C23)=C1	REAL300018613872	1	42	0.0	-83.54	343.08	7.78	-75.76
COC1=CN=CC(CN(C)CC2=CC=CC(C(=O)[O-])=C2Br)=C1	REAL300018613873	0	38	-1.0	-53.82	329.76	6.27	-47.55
COC1=CN=CC(CN(C)CC2=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C2)=C1	REAL300018613874	0	45	-1.0	-48.32	362.64	5.21	-43.11
COC1=CN=CC(CN(C)CC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)=C1	REAL300018613875	0	45	-1.0	-53.87	353.86	5.23	-48.64
COC1=CN=CC(CN(C)CC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)=C1	REAL300018613876	0	41	-1.0	-50.12	353.35	6.61	-43.51
COC1=CN=CC(C[N@H+](C)CC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)=C1	REAL300018613876	1	42	0.0	-73.09	355.37	8.95	-64.14
COC1=CN=CC(C[N@@H+](C)CC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)=C1	REAL300018613876	1	42	0.0	-73.76	355.43	9.03	-64.73
COC1=CN=CC(C[N@H+](C)CC2=CC(C(=O)[O-])=CC=C2O)=C1	REAL300018613877	0	40	0.0	-70.26	325.78	5.39	-64.87
COC1=CN=CC(C[N@@H+](C)CC2=CC(C(=O)[O-])=CC=C2O)=C1	REAL300018613877	1	40	0.0	-70.20	326.00	5.50	-64.70
COC1=CN=CC(CN(C)CC2=CC(C(=O)[O-])=CC=C2O)=C1	REAL300018613877	1	39	-1.0	-50.63	326.29	2.86	-47.77
COC1=CN=CC(CN(C)CC2=CC(Br)=CC(C(=O)[O-])=C2)=C1	REAL300018613878	0	38	-1.0	-50.80	335.99	6.31	-44.49
COC1=CN=CC(C[N@H+](C)CC2=CC(Br)=CC(C(=O)[O-])=C2)=C1	REAL300018613878	1	39	0.0	-71.97	337.96	8.57	-63.40
COC1=CN=CC(C[N@@H+](C)CC2=CC(Br)=CC(C(=O)[O-])=C2)=C1	REAL300018613878	1	39	0.0	-72.08	338.02	8.65	-63.43
CC1=CC(Cl)=CC=C1C(NCC1=C(C(=O)[O-])OC=C1)C1=CC=C(Cl)C=C1	REAL300018613879	0	42	-1.0	-48.40	373.30	10.87	-37.53
CC1=CC(Cl)=CC=C1C([NH2+]CC1=C(C(=O)[O-])OC=C1)C1=CC=C(Cl)C=C1	REAL300018613879	1	43	0.0	-49.71	366.99	11.97	-37.74
CC1=CC(Cl)=CC=C1C(NCC1=CC(C(=O)[O-])=CO1)C1=CC=C(Cl)C=C1	REAL300018613880	0	42	-1.0	-49.30	383.16	10.78	-38.52
CC1=CC(Cl)=CC=C1C([NH2+]CC1=CC(C(=O)[O-])=CO1)C1=CC=C(Cl)C=C1	REAL300018613880	1	43	0.0	-72.34	378.20	11.99	-60.35
CC1=CC(Cl)=CC=C1C([NH2+]C1CCC(C(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300018613881	0	49	0.0	-61.43	389.28	13.46	-47.97
CC1=CC(Cl)=CC=C1C(NCC1=CC=C(C(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300018613882	0	42	-1.0	-50.67	380.95	11.33	-39.34
CC1=CC(Cl)=CC=C1C([NH2+]CC1=CC=C(C(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300018613882	1	43	0.0	-72.10	379.48	12.42	-59.68
CC1=CC(Cl)=CC=C1C(NCC1=CC=C(C(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300018613883	0	42	-1.0	-50.67	380.95	11.33	-39.34
CC1=CC(Cl)=CC=C1C([NH2+]CC1=CC=C(C(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300018613883	1	43	0.0	-72.10	379.48	12.42	-59.68
CC1=CC(Cl)=CC=C1C([NH2+]CCC(C)(C)C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018613884	0	48	0.0	-65.42	392.78	12.54	-52.88
CC1=CC(Cl)=CC=C1C([NH2+]C1CCC(C(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300018613885	0	49	0.0	-61.43	389.28	13.46	-47.97
CC1=CC(Cl)=CC=C1C(NCC1=CC(C(=O)[O-])=NN1)C1=CC=C(Cl)C=C1	REAL300018613886	0	42	-1.0	-54.44	378.09	9.40	-45.04
CC1=CC(Cl)=CC=C1C([NH2+]CC1=CC(C(=O)[O-])=NN1)C1=CC=C(Cl)C=C1	REAL300018613886	1	43	0.0	-81.33	380.88	10.32	-71.01
CC1=CC(Cl)=CC=C1C(NCC1=CC(C(=O)[O-])=NO1)C1=CC=C(Cl)C=C1	REAL300018613887	0	41	-1.0	-50.61	377.31	10.08	-40.53
CC1=CC(Cl)=CC=C1C(NCC1=CC(C(=O)[O-])=NO1)C1=CC=C(Cl)C=C1	REAL300018613888	0	41	-1.0	-50.61	377.31	10.08	-40.53
CC1=CC(Cl)=CC=C1C([NH2+]C(C)C1CC1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300018613889	0	46	0.0	-63.30	387.83	12.92	-50.38
CC1=CC(Cl)=CC=C1C([NH2+]C1CC(CC(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300018613890	0	46	0.0	-66.88	380.20	12.60	-54.28
CC1=CC(Cl)=CC=C1C([NH2+]C1CC(C)(C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300018613891	0	46	0.0	-58.92	382.32	12.47	-46.45
CC1=CC(Cl)=CC=C1C([NH2+]C1CC(CCC(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300018613892	0	49	0.0	-74.39	402.43	13.33	-61.06
CC1=CC(Cl)=CC=C1C([NH2+]C[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300018613893	0	49	0.0	-77.47	399.82	13.55	-63.92
O=C([O-])C1=CC=CC=C1C1=CC=C(CNCC(F)C2=CC=CC=C2)O1	REAL300018613894	0	42	-1.0	-60.49	360.64	10.79	-49.70
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH2+]CC(F)C2=CC=CC=C2)O1	REAL300018613894	1	43	0.0	-65.10	363.07	12.14	-52.96
O=C([O-])C1=CC=C(COC2=CC=CC=C2C[NH2+]CC(F)C2=CC=CC=C2)C=C1	REAL300018613895	0	50	0.0	-75.26	416.79	12.98	-62.28
O=C([O-])C1=CC=C(COC2=CC=CC=C2CNCC(F)C2=CC=CC=C2)C=C1	REAL300018613895	1	49	-1.0	-51.16	414.62	11.61	-39.55
O=C([O-])C1=CC=C(C2=CC=C(CNCC(F)C3=CC=CC=C3)O2)C=C1	REAL300018613896	0	42	-1.0	-50.47	364.41	10.13	-40.34
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CC(F)C3=CC=CC=C3)O2)C=C1	REAL300018613896	1	43	0.0	-83.54	366.85	11.47	-72.07
O=C([O-])C1=CC=C(C2=CC=C(CNCC(F)C3=CC=CC=C3)O2)C=C1	REAL300018613897	0	42	-1.0	-50.47	364.41	10.13	-40.34
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CC(F)C3=CC=CC=C3)O2)C=C1	REAL300018613897	1	43	0.0	-83.54	366.85	11.47	-72.07
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[NH2+]CC(F)C1=CC=CC=C1	REAL300018613898	0	43	0.0	-59.06	361.74	10.86	-48.20
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1CNCC(F)C1=CC=CC=C1	REAL300018613898	1	42	-1.0	-60.98	360.96	9.43	-51.55
CC1=CC(C[NH2+]CC(F)C2=CC=CC=C2)=CC(C)=C1OCC(=O)[O-]	REAL300018613899	0	46	0.0	-84.02	382.07	11.43	-72.59
CC1=CC(CNCC(F)C2=CC=CC=C2)=CC(C)=C1OCC(=O)[O-]	REAL300018613899	1	45	-1.0	-49.80	378.88	10.09	-39.71
O=C([O-])CCC[NH+]1CCC(NCC(F)C2=CC=CC=C2)CC1	REAL300018613900	0	47	0.0	-56.89	363.50	9.20	-47.69
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+]CC(F)C1=CC=CC=C1	REAL300018613901	0	45	0.0	-74.10	370.31	9.33	-64.77
CC1=NN(CCC(=O)[O-])C(C)=C1CNCC(F)C1=CC=CC=C1	REAL300018613901	1	44	-1.0	-46.47	367.01	7.97	-38.50
O=C([O-])COC1=CC=C(C[NH2+]CC(F)C2=CC=CC=C2)C=C1	REAL300018613902	0	40	0.0	-80.04	337.97	9.90	-70.14
O=C([O-])COC1=CC=C(CNCC(F)C2=CC=CC=C2)C=C1	REAL300018613902	1	39	-1.0	-48.07	334.79	8.54	-39.53
O=C([O-])COC1=CC=C(C[NH2+]CC(F)C2=CC=CC=C2)C=C1	REAL300018613903	0	40	0.0	-80.04	337.97	9.90	-70.14
O=C([O-])COC1=CC=C(CNCC(F)C2=CC=CC=C2)C=C1	REAL300018613903	1	39	-1.0	-48.07	334.79	8.54	-39.53
CC(OC1=CC=C(C[NH2+]CC(F)C2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300018613904	0	43	0.0	-81.11	355.85	10.50	-70.61
CC(OC1=CC=C(CNCC(F)C2=CC=CC=C2)C=C1)C(=O)[O-]	REAL300018613904	1	42	-1.0	-48.61	352.66	9.14	-39.47
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CC(F)C2=CC=CC=C2)C=C1	REAL300018613905	0	43	0.0	-77.56	365.50	9.62	-67.94
O=C([O-])C(F)(F)C1CCCC([NH2+]CC(F)C2=CC=CC=C2)C1	REAL300018613906	0	42	0.0	-66.44	332.84	9.71	-56.73
O=C([O-])C(F)(F)C1CCC([NH2+]CC(F)C2=CC=CC=C2)C1	REAL300018613907	0	39	0.0	-65.28	317.02	9.24	-56.04
O=C([O-])C1=CC=C(C[NH2+]CC(F)C2=CC=CC=C2)C=C1Cl	REAL300018613908	0	36	0.0	-81.44	319.46	10.01	-71.43
O=C([O-])C1=CC=C(CNCC(F)C2=CC=CC=C2)C=C1Cl	REAL300018613908	1	35	-1.0	-49.34	316.28	8.66	-40.68
O=C([O-])C1=CC=C(C[NH2+]CC(F)C2=CC=CC=C2)C(C(F)(F)F)=C1	REAL300018613909	0	39	0.0	-77.60	335.33	10.68	-66.92
O=C([O-])C1=CC=C(CNCC(F)C2=CC=CC=C2)C(C(F)(F)F)=C1	REAL300018613909	1	38	-1.0	-47.39	334.25	9.73	-37.66
CC1=CC(Br)=C(OCC(=O)[O-])C(CNCC(F)C2=CC=CC=C2)=C1	REAL300018613910	0	42	-1.0	-48.55	377.60	9.91	-38.64
CC1=CC(Br)=C(OCC(=O)[O-])C(C[NH2+]CC(F)C2=CC=CC=C2)=C1	REAL300018613910	1	43	0.0	-55.68	379.88	11.27	-44.41
O=C([O-])C1=CC=C(C[NH2+]CC(F)C2=CC=CC=C2)C=C1Br	REAL300018613911	0	36	0.0	-80.09	323.20	10.11	-69.98
O=C([O-])C1=CC=C(CNCC(F)C2=CC=CC=C2)C=C1Br	REAL300018613911	1	35	-1.0	-48.39	320.01	8.75	-39.64
O=C([O-])CCCC1CCCC([NH2+]CC(F)C2=CC=CC=C2)C1	REAL300018613912	0	48	0.0	-74.19	366.99	11.16	-63.03
O=C([O-])CN1C=C(C[NH2+]CC(F)C2=CC=CC=C2)C(C2=CC=CC=C2)=N1	REAL300018613913	0	46	0.0	-72.37	386.25	11.22	-61.15
O=C([O-])CN1C=C(CNCC(F)C2=CC=CC=C2)C(C2=CC=CC=C2)=N1	REAL300018613913	1	45	-1.0	-56.20	383.80	9.83	-46.37
O=C([O-])C1(C2=CC=CC=C2)CC([NH2+]CC(F)C2=CC=CC=C2)C1	REAL300018613914	0	43	0.0	-53.56	348.57	11.14	-42.42
O=C([O-])C1=CC2=C(SC(C[NH2+]CC(F)C3=CC=CC=C3)=C2)S1	REAL300018613915	0	36	0.0	-83.13	335.16	10.31	-72.82
O=C([O-])C1=C2N=CC(CNCC(F)C3=CC=CC=C3)=CN2N=C1	REAL300018613916	0	37	-1.0	-63.32	327.31	7.23	-56.09
O=C([O-])C1=C2N=CC(C[NH2+]CC(F)C3=CC=CC=C3)=CN2N=C1	REAL300018613916	1	38	0.0	-100.35	329.69	8.57	-91.78
CC(OC1=CC=C(Cl)C=C1CNCC(F)C1=CC=CC=C1)C(=O)[O-]	REAL300018613917	0	42	-1.0	-46.08	368.13	9.65	-36.43
CC(OC1=CC=C(Cl)C=C1C[NH2+]CC(F)C1=CC=CC=C1)C(=O)[O-]	REAL300018613917	1	43	0.0	-56.58	371.21	11.04	-45.54
O=C([O-])C1=CC(F)=C(CNCC(F)C2=CC=CC=C2)C(F)=C1	REAL300018613918	0	35	-1.0	-42.61	314.33	8.31	-34.30
O=C([O-])C1=CN2C(C[NH2+]CC(F)C3=CC=CC=C3)=CN=C2C=C1	REAL300018613919	0	39	0.0	-63.86	333.74	10.04	-53.82
O=C([O-])C1=CN2C(CNCC(F)C3=CC=CC=C3)=CN=C2C=C1	REAL300018613919	1	38	-1.0	-43.93	331.30	8.69	-35.24
O=C([O-])C1=CN2C(C[NH2+]CC(F)C3=CC=CC=C3)=CN=C2C(Br)=C1	REAL300018613920	0	39	0.0	-65.33	355.04	10.60	-54.73
O=C([O-])C1=CN2C(CNCC(F)C3=CC=CC=C3)=CN=C2C(Br)=C1	REAL300018613920	1	38	-1.0	-44.12	351.92	9.24	-34.88
O=C([O-])C1=CN=C2C(C[NH2+]CC(F)C3=CC=CC=C3)=CC=CN12	REAL300018613921	0	39	0.0	-80.18	332.56	9.33	-70.85
O=C([O-])C1=CN=C2C(CNCC(F)C3=CC=CC=C3)=CC=CN12	REAL300018613921	1	38	-1.0	-60.21	330.19	7.99	-52.22
O=C([O-])C1=CC=CC(CNCC(F)C2=CC=CC=C2)=C1Br	REAL300018613922	0	35	-1.0	-53.79	317.84	8.64	-45.15
O=C([O-])C1=CC=CC(C[NH2+]CC(F)C2=CC=CC=C2)=C1Br	REAL300018613922	1	36	0.0	-66.19	318.07	10.04	-56.15
O=C([O-])[C@H]1C[C@H](N2C=CC(CNCC(F)C3=CC=CC=C3)=N2)C1	REAL300018613923	0	42	-1.0	-46.08	350.69	7.85	-38.23
O=C([O-])[C@H]1C[C@H](N2N=CC=C2CNCC(F)C2=CC=CC=C2)C1	REAL300018613924	0	42	-1.0	-51.46	350.80	8.16	-43.30
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH2+]CC(F)C2=CC=CC=C2)C1	REAL300018613924	1	43	0.0	-81.69	353.97	9.51	-72.18
O=C([O-])C1=CC(C[NH2+]CC(F)C2=CC=CC=C2)=CC(C(F)(F)F)=C1	REAL300018613925	0	39	0.0	-74.14	345.66	10.60	-63.54
O=C([O-])C1=CC(CNCC(F)C2=CC=CC=C2)=CC(C(F)(F)F)=C1	REAL300018613925	1	38	-1.0	-47.08	342.46	9.24	-37.84
O=C([O-])C1=CC(Br)=CN2C(C[NH2+]CC(F)C3=CC=CC=C3)=CN=C12	REAL300018613926	0	39	0.0	-89.39	355.15	10.81	-78.58
O=C([O-])C1=CC(Br)=CN2C(CNCC(F)C3=CC=CC=C3)=CN=C12	REAL300018613926	1	38	-1.0	-56.42	351.99	9.45	-46.97
O=C([O-])C1(C2=CC=CC(Br)=C2)CC([NH2+]CC(F)C2=CC=CC=C2)C1	REAL300018613927	0	43	0.0	-58.21	366.59	11.68	-46.53
O=C([O-])C1=CC(Br)=CC(C[NH2+]CC(F)C2=CC=CC=C2)=C1	REAL300018613928	0	36	0.0	-72.99	328.21	10.22	-62.77
O=C([O-])C1=CC(Br)=CC(CNCC(F)C2=CC=CC=C2)=C1	REAL300018613928	1	35	-1.0	-47.71	325.05	8.86	-38.85
COC1=CC=C(C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2)C(F)F)C=C1	REAL300018613929	0	43	0.0	-90.80	355.56	9.54	-81.26
COC1=CC=C(C(C[NH2+]CC2=CC(C(=O)[O-])=C(C)O2)C(F)F)C=C1	REAL300018613930	0	43	0.0	-78.48	356.62	8.50	-69.98
COC1=CC=C(C(C[NH2+]CC2=C(C(=O)[O-])OC=C2)C(F)F)C=C1	REAL300018613931	0	40	0.0	-43.52	330.91	7.95	-35.57
COC1=CC=C(C(C[NH2+]C2CCN(CC(=O)[O-])CC2)C(F)F)C=C1	REAL300018613932	0	48	0.0	-68.93	365.68	6.88	-62.05
COC1=CC=C(C(C[NH2+]CC2=CC(C(=O)[O-])=CO2)C(F)F)C=C1	REAL300018613933	0	40	0.0	-79.13	338.63	7.78	-71.35
COC1=CC=C(C(C[NH2+]C2CCC(C(=O)[O-])CC2)C(F)F)C=C1	REAL300018613934	0	46	0.0	-80.49	354.76	8.92	-71.57
COC1=CC=C(C(C[NH2+]CC2=CN(CC(=O)[O-])N=N2)C(F)F)C=C1	REAL300018613935	0	42	0.0	-78.62	352.30	6.36	-72.26
COC1=CC=C(C(CNCC2=CN(CC(=O)[O-])N=N2)C(F)F)C=C1	REAL300018613935	1	41	-1.0	-50.12	349.08	5.00	-45.12
COC1=CC=C(C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C(F)F)C=C1	REAL300018613936	0	40	0.0	-73.22	336.00	8.18	-65.04
COC1=CC=C(C(C[NH2+]CC2=CC=C(C(=O)[O-])O2)C(F)F)C=C1	REAL300018613937	0	40	0.0	-73.22	336.00	8.18	-65.04
COC1=CC=C(C(C[NH2+]CCC(C)(C)C(=O)[O-])C(F)F)C=C1	REAL300018613938	0	45	0.0	-72.29	350.51	8.31	-63.98
COC1=CC=C(C(C[NH2+]C2CCC(C(=O)[O-])CC2)C(F)F)C=C1	REAL300018613939	0	46	0.0	-80.49	354.76	8.92	-71.57
COC1=CC=C(C(C[NH2+]CC2=CC=CC(C(=O)[O-])=C2)C(F)F)C=C1	REAL300018613940	0	43	0.0	-82.57	355.64	9.54	-73.03
COC1=CC=C(C(C[NH2+]CC2=CC(C(=O)[O-])=NN2)C(F)F)C=C1	REAL300018613941	0	40	0.0	-78.51	334.60	6.13	-72.38
COC1=CC=C(C(C[NH2+]CC2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C(F)F)C=C1	REAL300018613942	0	53	0.0	-82.73	428.35	11.51	-71.22
COC1=CC=C(C(C[NH2+]C2CC[NH+](CCCC(=O)[O-])CC2)C(F)F)C=C1	REAL300018613943	0	55	1.0	-115.02	410.43	10.46	-104.56
COC1=CC=C(C(C[NH2+]C2CCN(CCCC(=O)[O-])CC2)C(F)F)C=C1	REAL300018613943	1	54	0.0	-81.12	409.71	7.94	-73.18
COC1=CC=C(C(CNC2CC[NH+](CCCC(=O)[O-])CC2)C(F)F)C=C1	REAL300018613943	1	54	0.0	-58.68	411.80	9.14	-49.54
COC1=CC=C(C(C[NH2+]CC2=C(C)N(CCC(=O)[O-])N=C2C)C(F)F)C=C1	REAL300018613944	0	52	0.0	-73.10	416.55	9.39	-63.71
COC1=CC=C(C(C[NH2+]CC2=CC=C(OCC(=O)[O-])C=C2)C(F)F)C=C1	REAL300018613945	0	47	0.0	-78.91	384.25	9.97	-68.94
COC1=CC=C(C(C[NH2+]CC2=CC=C(OCC(=O)[O-])C=C2)C(F)F)C=C1	REAL300018613946	0	47	0.0	-78.91	384.25	9.97	-68.94
COC1=CC=C(C(C[NH2+]CC2=CSC(C(=O)[O-])=C2)C(F)F)C=C1	REAL300018613947	0	40	0.0	-73.47	344.24	8.74	-64.73
COC1=CC=C(C(C[NH2+]C2CCC(CC(=O)[O-])CC2)C(F)F)C=C1	REAL300018613948	0	49	0.0	-63.16	363.01	9.90	-53.26
COC1=CC=C(C(C[NH2+]CC2=CC(C(=O)[O-])=NO2)C(F)F)C=C1	REAL300018613949	0	39	0.0	-76.71	330.41	7.23	-69.48
COC1=CC=C(C(CNCC2=CC(C(=O)[O-])=NO2)C(F)F)C=C1	REAL300018613949	1	38	-1.0	-52.55	332.24	5.72	-46.83
COC1=CC=C(C(C[NH2+]CC2=CC=CC(C(=O)[O-])=N2)C(F)F)C=C1	REAL300018613950	0	42	0.0	-80.21	351.41	7.70	-72.51
COC1=CC=C(C(C[NH2+]CC2=CC(C(=O)[O-])=NO2)C(F)F)C=C1	REAL300018613951	0	39	0.0	-76.71	330.41	7.23	-69.48
COC1=CC=C(C(CNCC2=CC(C(=O)[O-])=NO2)C(F)F)C=C1	REAL300018613951	1	38	-1.0	-52.55	332.24	5.72	-46.83
COC1=CC=C(C(C[NH2+]C(C)C2CC2C(=O)[O-])C(F)F)C=C1	REAL300018613952	0	43	0.0	-69.59	344.20	8.58	-61.01
COC1=CC=C(C(C[NH2+]C2CC(CC(=O)[O-])C2)C(F)F)C=C1	REAL300018613953	0	43	0.0	-65.24	340.59	8.64	-56.60
COC1=CC=C(C(C[NH2+]CC2=CC=C(OC(C)C(=O)[O-])C=C2)C(F)F)C=C1	REAL300018613954	0	50	0.0	-80.09	402.13	10.56	-69.53
COC1=CC=C(C(C[NH2+]C2CCC(C(=O)[O-])C(C)C2)C(F)F)C=C1	REAL300018613955	0	49	0.0	-72.02	363.00	9.30	-62.72
COC1=CC=C(C(C[NH2+]CC2=CC=C(C=CC(=O)[O-])O2)C(F)F)C=C1	REAL300018613956	0	44	0.0	-83.87	370.49	7.78	-76.09
COC1=CC=C(C(C[NH2+]C2CCCC(C(F)(F)C(=O)[O-])C2)C(F)F)C=C1	REAL300018613957	0	49	0.0	-65.76	379.66	9.77	-55.99
COC1=CC=C(C(C[NH2+]C2CCC(C(F)(F)C(=O)[O-])C2)C(F)F)C=C1	REAL300018613958	0	46	0.0	-65.36	366.17	9.40	-55.96
COC1=CC=C(C(C[NH2+]CC2=C(C)OC(C(=O)[O-])=C2)C(F)F)C=C1	REAL300018613959	0	43	0.0	-83.97	357.39	8.69	-75.28
COC1=CC=C(C(C[NH2+]CC2=CC(C)=C(C(=O)[O-])O2)C(F)F)C=C1	REAL300018613960	0	43	0.0	-80.55	356.34	8.62	-71.93
COC1=CC=C(C(C[NH2+]CC2=CC=C(C(=O)[O-])C(Cl)=C2)C(F)F)C=C1	REAL300018613961	0	43	0.0	-90.25	368.08	9.92	-80.33
COC1=CC=C(C(C[NH2+]C(C)CC(C)(C)CC(=O)[O-])C(F)F)C=C1	REAL300018613962	0	51	0.0	-67.51	373.97	9.72	-57.79
COC1=CC=C(C(C[NH2+]C2CCC(CC(=O)[O-])C2C)C(F)F)C=C1	REAL300018613963	0	49	0.0	-77.54	372.09	9.54	-68.00
COC1=CC=C(C(C[NH2+]C2CC(C)(C(=O)[O-])C2)C(F)F)C=C1	REAL300018613964	0	43	0.0	-66.58	340.16	8.23	-58.35
COC1=CC=C(C(C[NH2+]CC2=CN(C)N=C2C(=O)[O-])C(F)F)C=C1	REAL300018613965	0	43	0.0	-51.72	353.13	7.52	-44.20
CCC1=C(C(=O)[O-])C=C(C[NH2+]CC(C2=CC=C(OC)C=C2)C(F)F)O1	REAL300018613966	0	46	0.0	-70.24	375.73	9.43	-60.81
COC1=CC=C(C(C[NH2+]C2CCCC(CCCC(=O)[O-])C2)C(F)F)C=C1	REAL300018613967	0	55	0.0	-73.50	413.81	11.22	-62.28
COC1=CC=C(C(C[NH2+]C(C)CCCC(C)(C)C(=O)[O-])C(F)F)C=C1	REAL300018613968	0	54	0.0	-80.82	407.47	10.48	-70.34
COC1=CC=C(C(C[NH2+]CC2=CC=C(C(=O)[O-])C=N2)C(F)F)C=C1	REAL300018613969	0	42	0.0	-81.30	350.71	7.70	-73.60
COC1=CC=C(C(C[NH2+]C2CC(C(=O)[O-])(C3=CC=CC=C3)C2)C(F)F)C=C1	REAL300018613970	0	50	0.0	-54.83	395.32	11.19	-43.64
COC1=CC=C(C(C[NH2+]CC2=CC(C(=O)[O-])=NN2C)C(F)F)C=C1	REAL300018613971	0	43	0.0	-81.79	355.05	7.35	-74.44
COC1=CC=C(C(C[NH2+]CC2=CC=C(CCC(=O)[O-])O2)C(F)F)C=C1	REAL300018613972	0	46	0.0	-80.88	380.36	9.42	-71.46
COC1=CC=C(C(C[NH2+]CC2=CC=C(F)C(C(=O)[O-])=C2)C(F)F)C=C1	REAL300018613973	0	43	0.0	-76.83	358.25	9.71	-67.12
COC1=CC=C(C(C[NH2+]C2CC(CCC(=O)[O-])C2)C(F)F)C=C1	REAL300018613974	0	46	0.0	-68.41	362.12	9.54	-58.87
COC1=CC=C(C(C[NH2+]CC2=CC3=C(S2)SC(C(=O)[O-])=C3)C(F)F)C=C1	REAL300018613975	0	43	0.0	-91.96	383.81	10.22	-81.74
COC1=CC=C(C(C[NH2+]CC2=CN3N=CC(C(=O)[O-])=C3N=C2)C(F)F)C=C1	REAL300018613976	0	45	0.0	-109.46	378.37	8.48	-100.98
COC1=CC=C(C(C[NH2+]CC2=CC=C(C(=O)[O-])N=C2)C(F)F)C=C1	REAL300018613977	0	42	0.0	-93.39	351.28	7.73	-85.66
COC1=CC=C(C(C[NH2+]CC2=C(F)C=C(C(=O)[O-])C=C2F)C(F)F)C=C1	REAL300018613978	0	43	0.0	-73.77	366.21	9.59	-64.18
COC1=CC=C(C(CNCC2=C(F)C=C(C(=O)[O-])C=C2F)C(F)F)C=C1	REAL300018613978	1	42	-1.0	-44.97	363.95	8.76	-36.21
COC1=CC=C(C(C[NH2+]CC2=CN=C3C=CC(C(=O)[O-])=CN23)C(F)F)C=C1	REAL300018613979	0	46	0.0	-66.98	380.04	10.11	-56.87
COC1=CC=C(C(C[NH2+]CC2=CN=C(C(=O)[O-])C=C2C)C(F)F)C=C1	REAL300018613980	0	45	0.0	-94.46	367.25	8.30	-86.16
COC1=CC=C(C(C[NH2+]C[C@H]2CC[C@@H](C(=O)[O-])C2)C(F)F)C=C1	REAL300018613981	0	46	0.0	-81.02	358.97	9.14	-71.88
COC1=CC=C(C(C[NH2+]CC2=CC=CN3C(C(=O)[O-])=CN=C23)C(F)F)C=C1	REAL300018613982	0	46	0.0	-90.66	381.24	9.24	-81.42
COC1=CC=C(C(C[NH2+]CC2=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C2)C(F)F)C=C1	REAL300018613983	0	50	0.0	-78.43	402.16	9.12	-69.31
COC1=CC=C(C(CNCC2=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C2)C(F)F)C=C1	REAL300018613983	1	49	-1.0	-46.84	401.79	7.78	-39.06
COC1=CC=C(C(C[NH2+]CC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)C(F)F)C=C1	REAL300018613984	0	50	0.0	-81.99	401.02	9.60	-72.39
COC1=CC=C(C(C[NH2+]CC2=CC(C(=O)[O-])=CC=C2O)C(F)F)C=C1	REAL300018613985	0	44	0.0	-68.38	360.77	7.09	-61.29
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH2+]CC2CC(C3CC3)C2)O1	REAL300018613986	0	47	0.0	-64.56	378.24	12.56	-52.00
O=C([O-])C1=CC=C(COC2=CC=CC=C2C[NH2+]CC2CC(C3CC3)C2)C=C1	REAL300018613987	0	54	0.0	-72.32	432.69	13.43	-58.89
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CC3CC(C4CC4)C3)O2)C=C1	REAL300018613988	0	47	0.0	-82.00	382.72	11.92	-70.08
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CC3CC(C4CC4)C3)O2)C=C1	REAL300018613989	0	47	0.0	-82.00	382.72	11.92	-70.08
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[NH2+]CC1CC(C2CC2)C1	REAL300018613990	0	47	0.0	-53.53	377.57	11.30	-42.23
CC1=CC(C[NH2+]CC2CC(C3CC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300018613991	0	50	0.0	-81.98	397.94	11.89	-70.09
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+]CC1CC(C2CC2)C1	REAL300018613992	0	49	0.0	-72.04	386.10	9.77	-62.27
CC(OC1=CC=C(C[NH2+]CC2CC(C3CC3)C2)C=C1)C(=O)[O-]	REAL300018613993	0	47	0.0	-79.03	371.00	10.92	-68.11
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CC2CC(C3CC3)C2)C=C1	REAL300018613994	0	47	0.0	-77.81	381.36	10.07	-67.74
O=C([O-])C(F)(F)C1CCCC([NH2+]CC2CC(C3CC3)C2)C1	REAL300018613995	0	46	0.0	-66.05	351.93	10.25	-55.80
O=C([O-])C1=CC=C(C[NH2+]CC2CC(C3CC3)C2)C(C(F)(F)F)=C1	REAL300018613996	0	43	0.0	-75.65	350.48	11.10	-64.55
CC1=CC(Br)=C(OCC(=O)[O-])C(C[NH2+]CC2CC(C3CC3)C2)=C1	REAL300018613997	0	47	0.0	-57.72	395.73	11.71	-46.01
O=C([O-])C1=CC=C(C[NH2+]CC2CC(C3CC3)C2)C=C1Br	REAL300018613998	0	40	0.0	-78.22	339.03	10.55	-67.67
O=C([O-])CN1C=C(C[NH2+]CC2CC(C3CC3)C2)C(C2=CC=CC=C2)=N1	REAL300018613999	0	50	0.0	-70.03	402.03	11.64	-58.39
O=C([O-])C1=CC2=C(SC(C[NH2+]CC3CC(C4CC4)C3)=C2)S1	REAL300018614000	0	40	0.0	-81.13	351.02	10.76	-70.37
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=C1F	REAL300018632692	0	48	0.0	-75.08	392.26	8.51	-66.57
CN1C=C(C2OC3(C[NH2+]C4CCCCC4(C)C)CC2(C(=O)[O-])C3)C=N1	REAL300018632693	0	54	0.0	-61.29	388.65	8.11	-53.18
CC(C)=CCCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632695	0	54	0.0	-65.12	414.59	8.82	-56.30
CN1C=C(C2OC3(C[NH2+]CC(C)(C)C)CC2(C(=O)[O-])C3)C=N1	REAL300018632696	0	47	0.0	-66.25	361.54	6.88	-59.37
CN1C=C(C2OC3(C[NH2+]C4CC(C)(C)CC(C)(C)C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632697	0	60	0.0	-64.56	432.69	8.97	-55.59
CN1C=C(C2OC3(C[NH2+]CC4=CC5=CC=CC=C5S4)CC2(C(=O)[O-])C3)C=N1	REAL300018632698	0	48	0.0	-72.72	402.92	9.35	-63.37
CC(C)OC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=C1	REAL300018632699	0	55	0.0	-72.18	434.85	8.60	-63.58
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=CC=C1F	REAL300018632700	0	48	0.0	-76.06	392.63	8.48	-67.58
CC1CCC(C)C([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C1	REAL300018632701	0	54	0.0	-61.13	394.68	8.56	-52.57
CN1C=C(C2OC3(C[NH2+]CC4=C5NC=CC5=CC=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632702	0	49	0.0	-73.61	396.90	7.81	-65.80
CN1C=C(C2OC3(C[NH2+]CC4=CSC([N+](=O)[O-])=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632703	0	44	0.0	-86.24	385.97	7.57	-78.67
CC1CC(C)CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C1	REAL300018632704	0	54	0.0	-64.56	404.68	8.31	-56.25
CC(C)CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=C1	REAL300018632705	0	57	0.0	-69.04	446.77	10.43	-58.61
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=CC(C)=C1	REAL300018632706	0	51	0.0	-70.16	408.73	9.09	-61.07
CN1C=C(C2OC3(C[NH2+]CC4=CC(Cl)=CC(Cl)=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632707	0	45	0.0	-76.10	399.38	8.78	-67.32
CC1=CC=CC(C)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632708	0	51	0.0	-67.81	398.74	8.81	-59.00
CN1C=C(C2OC3(C[NH2+]CC4=CC=CC(OC(F)F)=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632709	0	49	0.0	-75.81	405.17	7.35	-68.46
CN1C=C(C2OC3(C[NH2+]CC4=NC=CS4)CC2(C(=O)[O-])C3)C=N1	REAL300018632710	0	41	0.0	-70.41	350.32	4.95	-65.46
CN1C=C(C2OC3(CNCC4=NC=CS4)CC2(C(=O)[O-])C3)C=N1	REAL300018632710	1	40	-1.0	-49.40	347.21	3.51	-45.89
CC(C)C1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)CC1	REAL300018632711	0	57	0.0	-66.14	420.70	8.89	-57.25
CN1C=C(C2OC3(C[NH2+]CC4=CN=CN=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632712	0	43	0.0	-77.49	355.20	5.76	-71.73
CN1C=C(C2OC3(C[NH2+]CC4=CC=NC5=CC=CC=C45)CC2(C(=O)[O-])C3)C=N1	REAL300018632713	0	50	0.0	-79.22	402.40	8.04	-71.18
CC1CCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632714	0	48	0.0	-63.93	363.03	7.61	-56.32
CC(CCOCC1=CC=CC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632715	0	58	0.0	-69.45	456.67	9.18	-60.27
CN1C=C(C2OC3(C[NH2+]C4CCOCC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632716	0	46	0.0	-67.33	355.58	4.72	-62.61
CC(C)CCCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632717	0	56	0.0	-64.32	423.19	8.90	-55.42
CCCCC(CC)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632718	0	53	0.0	-62.74	398.29	8.20	-54.54
CCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)S1	REAL300018632719	0	48	0.0	-69.09	399.12	8.49	-60.60
CN1C=C(C2OC3(C[NH2+]CC4=CCCOC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632720	0	47	0.0	-69.54	372.56	5.57	-63.97
CN1C=C(C2OC3(C[NH2+]CC4=NC5=CC=CC=C5N4C)CC2(C(=O)[O-])C3)C=N1	REAL300018632721	0	51	0.0	-77.57	412.79	8.17	-69.40
CN1C=C(C2OC3(C[NH2+]CC4=CC=C5OCCC5=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632722	0	50	0.0	-75.03	401.81	7.62	-67.41
CN1C=C(C2OC3(C[NH2+]CC4=CC=C(N5CCCC5)N=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632723	0	56	0.0	-76.21	439.46	7.71	-68.50
CN1C=C(C2OC3(C[NH2+]CC4=CN=CS4)CC2(C(=O)[O-])C3)C=N1	REAL300018632724	0	41	0.0	-72.82	350.67	5.03	-67.79
CN1C=C(C2OC3(C[NH2+]CC4=C5C=CNC5=CC=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632725	0	49	0.0	-69.39	397.10	7.80	-61.59
CN1C=C(C2OC3(C[NH2+]CC4=CN=CN4C)CC2(C(=O)[O-])C3)C=N1	REAL300018632726	0	45	0.0	-75.68	366.50	6.94	-68.74
CN1C=C(C2OC3(C[NH2+]CC4=CC=C5C=CNC5=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632727	0	49	0.0	-73.62	397.29	7.80	-65.82
CC1=NN(C)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1	REAL300018632728	0	48	0.0	-77.93	388.08	5.95	-71.98
CC(CC1=CC=CS1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632729	0	48	0.0	-62.52	390.69	8.18	-54.34
CC1=CC(F)=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632730	0	48	0.0	-75.15	386.73	8.49	-66.66
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632731	0	60	0.0	-67.11	444.81	10.75	-56.36
CN(C)C1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632732	0	53	0.0	-65.22	417.15	7.78	-57.44
CN1C=C(C2OC3(C[NH2+]CC4=CSC=N4)CC2(C(=O)[O-])C3)C=N1	REAL300018632733	0	41	0.0	-69.35	350.15	4.81	-64.54
CN1C=C(C2OC3(CNCC4=CSC=N4)CC2(C(=O)[O-])C3)C=N1	REAL300018632733	1	40	-1.0	-51.20	347.09	3.42	-47.78
CN1C=C(C2OC3(C[NH2+]C4CCN(C5=CN=CC=N5)CC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632734	0	55	0.0	-72.73	425.48	5.56	-67.17
CC1=NNC(C)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632735	0	48	0.0	-72.07	384.53	5.25	-66.82
CN1C=C(C2OC3(C[NH2+]CC4=CN(C(C)(C)C)N=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632736	0	54	0.0	-73.01	428.70	7.60	-65.41
CN1C=C(C2OC3(C[NH2+]CC4=CC=NN4C)CC2(C(=O)[O-])C3)C=N1	REAL300018632737	0	45	0.0	-77.81	366.16	5.38	-72.43
CN1C=C(C2OC3(C[NH2+]CC4=CN=C(N5CCCC5)N=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632738	0	55	0.0	-78.70	434.59	7.63	-71.07
CC(C)C1=NN(C)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632739	0	54	0.0	-74.83	430.76	7.44	-67.39
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=C1Cl	REAL300018632740	0	49	0.0	-76.65	411.45	7.63	-69.02
COC1=NC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632741	0	48	0.0	-69.82	391.70	4.55	-65.27
CN1C=C(C2OC3(C[NH2+]CC4=CC=CC5=NC=CC=C45)CC2(C(=O)[O-])C3)C=N1	REAL300018632742	0	50	0.0	-78.79	402.03	8.03	-70.76
CC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)S1	REAL300018632743	0	44	0.0	-72.95	372.24	5.77	-67.18
CN1C=C(C2OC3(C[NH2+]CC4=CC=CC5=C4OCCO5)CC2(C(=O)[O-])C3)C=N1	REAL300018632744	0	51	0.0	-69.70	408.84	6.99	-62.71
CN1C=C(C2OC3(C[NH2+]CC4=CC=CC5=C4OCCCO5)CC2(C(=O)[O-])C3)C=N1	REAL300018632745	0	54	0.0	-70.94	425.77	7.80	-63.14
CCCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1	REAL300018632746	0	55	0.0	-71.71	438.78	8.80	-62.91
CC(CN1C=NC=N1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632747	0	47	0.0	-67.08	374.85	8.12	-58.96
C#CCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=C1	REAL300018632748	0	54	0.0	-73.28	444.21	9.30	-63.98
CC1=C2C=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CN(C)N=C3)O4)C=NC2=NN1	REAL300018632749	0	50	0.0	-87.38	408.60	6.33	-81.05
CC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=N1	REAL300018632750	0	46	0.0	-79.04	377.16	5.77	-73.27
CCC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)S1	REAL300018632751	0	47	0.0	-72.93	393.72	6.52	-66.41
CN1C=C(C2OC3(C[NH2+]CC4=CC=CC=C4N4C=NC=N4)CC2(C(=O)[O-])C3)C=N1	REAL300018632752	0	51	0.0	-65.62	409.91	10.89	-54.73
CN1C=C(C2OC3(C[NH2+]CC4=CN=C5C=CC=CN45)CC2(C(=O)[O-])C3)C=N1	REAL300018632753	0	48	0.0	-78.53	392.76	8.22	-70.31
CN(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)S1	REAL300018632754	0	49	0.0	-71.75	406.98	6.76	-64.99
CC(C)OC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1	REAL300018632755	0	55	0.0	-71.43	435.19	8.63	-62.80
CC(C)C1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=CS1	REAL300018632756	0	50	0.0	-68.71	413.29	6.84	-61.87
CC(C)C1=NC(CNCC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=CS1	REAL300018632756	1	49	-1.0	-49.95	410.44	5.37	-44.58
CN1C=C(C2OC3(C[NH2+]CC4=CSC(C5CC5)=N4)CC2(C(=O)[O-])C3)C=N1	REAL300018632757	0	48	0.0	-69.14	401.98	7.03	-62.11
CN1C=C(C2OC3(CNCC4=CSC(C5CC5)=N4)CC2(C(=O)[O-])C3)C=N1	REAL300018632757	1	47	-1.0	-51.03	399.49	5.58	-45.45
CCC1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=CS1	REAL300018632758	0	47	0.0	-68.60	393.97	6.25	-62.35
CCC1=NC(CNCC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=CS1	REAL300018632758	1	46	-1.0	-51.23	390.51	4.89	-46.34
CC(CCC1=CC=CC(F)=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632759	0	54	0.0	-70.76	428.94	9.92	-60.84
CC1=CC=CC(CCC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1	REAL300018632760	0	57	0.0	-67.86	443.94	10.52	-57.34
CC1=CC=C(CCC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=C1	REAL300018632761	0	57	0.0	-67.75	443.94	10.52	-57.23
CN1C=C(C2OC3(C[NH2+]C4CCC(F)(F)CC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632762	0	48	0.0	-72.33	375.59	7.23	-65.10
CN1C=C(C2OC3(C[NH2+]C4CC[NH+](CC5CC5)CC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632763	0	58	1.0	-127.06	433.00	9.21	-117.85
CN1C=C(C2OC3(C[NH2+]C4CCN(CC5CC5)CC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632763	1	57	0.0	-65.86	430.10	6.76	-59.10
CN1C=C(C2OC3(C[NH2+]CC4=CSC(C(C)(C)C)=N4)CC2(C(=O)[O-])C3)C=N1	REAL300018632764	0	53	0.0	-68.21	432.63	7.32	-60.89
CN1C=C(C2OC3(CNCC4=CSC(C(C)(C)C)=N4)CC2(C(=O)[O-])C3)C=N1	REAL300018632764	1	52	-1.0	-51.17	429.17	5.96	-45.21
CN1C=C(C2OC3(C[NH2+]CC4=CC5=NC=CN=C5C=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632765	0	49	0.0	-80.01	401.96	6.19	-73.82
CN1C=C(C2OC3(C[NH2+]CC4=CN=C(C(C)(C)C)S4)CC2(C(=O)[O-])C3)C=N1	REAL300018632766	0	53	0.0	-72.39	432.38	7.59	-64.80
CC(C)C[NH+]1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)CC1	REAL300018632767	0	60	1.0	-127.30	439.89	9.11	-118.19
CC(C)CN1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)CC1	REAL300018632767	1	59	0.0	-67.02	440.06	7.16	-59.86
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C(C)S1	REAL300018632768	0	48	0.0	-69.85	395.98	8.32	-61.53
CC([NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2)C1CCCC1	REAL300018632769	0	51	0.0	-64.71	379.36	7.69	-57.02
C#CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=C1	REAL300018632770	0	51	0.0	-74.89	422.71	8.53	-66.36
CN1C=C(C2OC3(C[NH2+]C4CC[NH+](C(C)(C)C)CC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632771	0	60	1.0	-122.83	430.65	8.40	-114.43
CN1C=C(C2OC3(C[NH2+]C4CCN(C(C)(C)C)CC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632771	1	59	0.0	-65.34	428.69	6.24	-59.10
CN1C=C(C2OC3(C[NH2+]CC4=CC(C5=CC=CC=C5)=NN4)CC2(C(=O)[O-])C3)C=N1	REAL300018632772	0	52	0.0	-80.36	425.32	7.71	-72.65
C=CCCC(CC)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632773	0	51	0.0	-64.01	389.60	7.98	-56.03
CCN1C=CN=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632774	0	48	0.0	-72.34	387.66	7.03	-65.31
CCN1C=CN=C1CNCC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632774	1	47	-1.0	-52.66	379.42	5.72	-46.94
CCOCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632775	0	48	0.0	-64.01	376.39	5.42	-58.59
CCCC(CC1=CC=CC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632776	0	57	0.0	-64.98	439.80	10.43	-54.55
CN1C=C(C2OC3(C[NH2+]CC4=CN(C5=CC=CC=C5)N=N4)CC2(C(=O)[O-])C3)C=N1	REAL300018632777	0	51	0.0	-77.69	418.83	7.61	-70.08
CN1C=C(C2OC3(CNCC4=CN(C5=CC=CC=C5)N=N4)CC2(C(=O)[O-])C3)C=N1	REAL300018632777	1	50	-1.0	-54.59	415.33	6.19	-48.40
CCN1N=C(C)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1C	REAL300018632778	0	54	0.0	-71.64	427.74	7.36	-64.28
C=CCC(C)C(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632779	0	51	0.0	-65.00	388.05	7.70	-57.30
CC(C)CCC1CCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632780	0	60	0.0	-65.73	443.37	10.38	-55.35
CCCCC1CCCC1[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632781	0	57	0.0	-65.67	430.06	9.48	-56.19
CN1C=C(C2OC3(C[NH2+]CC4=NN(C)C5=CC=CC=C45)CC2(C(=O)[O-])C3)C=N1	REAL300018632782	0	51	0.0	-73.06	415.87	7.70	-65.36
CN1C=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=N1	REAL300018632783	0	45	0.0	-69.73	368.79	5.49	-64.24
CN1C=CC(CNCC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=N1	REAL300018632783	1	44	-1.0	-51.53	365.29	4.08	-47.45
CN1C=C(C2OC3(C[NH2+]CC4=C5C=CC=CC5=NN4)CC2(C(=O)[O-])C3)C=N1	REAL300018632784	0	48	0.0	-82.71	392.81	6.39	-76.32
CN1C=C(C2OC3(C[NH2+]CC4=NNC5=CC=CC=C54)CC2(C(=O)[O-])C3)C=N1	REAL300018632784	1	48	0.0	-73.50	392.62	6.43	-67.07
CN(C)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=C1F	REAL300018632785	0	53	0.0	-77.00	426.83	7.32	-69.68
CN1C=C(C2OC3(C[NH2+]CC4=NC=CN4CC(F)(F)F)CC2(C(=O)[O-])C3)C=N1	REAL300018632786	0	48	0.0	-74.21	403.12	7.27	-66.94
CN1C=C(C2OC3(CNCC4=NC=CN4CC(F)(F)F)CC2(C(=O)[O-])C3)C=N1	REAL300018632786	1	47	-1.0	-52.92	400.08	5.89	-47.03
CN1C=C(C2OC3(C[NH2+]CC4=CC=C5OC(C)(C)CC5=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632787	0	56	0.0	-74.96	443.33	9.01	-65.95
CC1=NSC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1	REAL300018632788	0	44	0.0	-76.30	372.09	6.22	-70.08
CN1C=C(C2OC3(C[NH2+]CC4=COC(C5=CC=CC=C5)=N4)CC2(C(=O)[O-])C3)C=N1	REAL300018632789	0	51	0.0	-73.69	422.19	6.24	-67.45
CN1C=C(C2OC3(CNCC4=COC(C5=CC=CC=C5)=N4)CC2(C(=O)[O-])C3)C=N1	REAL300018632789	1	50	-1.0	-53.58	419.33	4.76	-48.82
CC(CC1=CSC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632790	0	48	0.0	-64.97	390.57	8.02	-56.95
CN1C=C(C2OC3(C[NH2+]CC4CCCCCCC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632791	0	57	0.0	-67.07	405.61	8.81	-58.26
CC1=CSC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=N1	REAL300018632792	0	44	0.0	-69.97	372.50	5.51	-64.46
CC1=CSC(CNCC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=N1	REAL300018632792	1	43	-1.0	-49.00	369.25	4.07	-44.93
CC1=NC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632793	0	47	0.0	-74.06	375.85	6.58	-67.48
CC(CSC(C)(C)C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632794	0	54	0.0	-62.37	421.86	8.49	-53.88
CN(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)N1C	REAL300018632795	0	53	0.0	-76.44	418.37	7.18	-69.26
CN1C=C(C2OC3(C[NH2+]CC4=NC(C5=CC=CC=C5)=CN4)CC2(C(=O)[O-])C3)C=N1	REAL300018632796	0	52	0.0	-76.96	424.84	8.08	-68.88
CN1C=C(C2OC3(CNCC4=NC(C5=CC=CC=C5)=CN4)CC2(C(=O)[O-])C3)C=N1	REAL300018632796	1	51	-1.0	-55.40	421.59	6.66	-48.74
CC(C)OCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632797	0	51	0.0	-63.94	396.66	6.18	-57.76
CC(C)COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=C1	REAL300018632798	0	58	0.0	-71.99	458.53	9.47	-62.52
COCC(CC(C)C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632799	0	54	0.0	-63.85	407.79	6.37	-57.48
CN1C=C(C2OC3(C[NH2+]C4CCCOC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632800	0	46	0.0	-65.52	352.98	4.63	-60.89
CN1C=C(C2OC3(C[NH2+]CC4CCCC(C)(C)C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632801	0	57	0.0	-67.52	417.87	8.84	-58.68
CC1=CC(N(C)C)=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632802	0	56	0.0	-68.90	433.25	8.80	-60.10
CN1C=C(C2OC3(C[NH2+]C4CCCC4(C)C)CC2(C(=O)[O-])C3)C=N1	REAL300018632803	0	51	0.0	-61.84	379.11	8.00	-53.84
CN1C=C(C2OC3(C[NH2+]CC4=CC=C5CCCC5=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632804	0	52	0.0	-70.63	411.46	9.69	-60.94
CC1=CC=CC=C1CC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632805	0	54	0.0	-64.88	416.43	9.51	-55.37
CC1=CC=CC(CC(C)[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1	REAL300018632806	0	54	0.0	-64.35	421.78	9.73	-54.62
COC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)SC=C1	REAL300018632807	0	46	0.0	-64.41	386.04	6.19	-58.22
CC(C)COC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1	REAL300018632808	0	58	0.0	-71.44	458.88	9.50	-61.94
CN1C=C(C2OC3(C[NH2+]CC4=CC=C(F)C5=CC=CC=C45)CC2(C(=O)[O-])C3)C=N1	REAL300018632809	0	51	0.0	-78.35	412.05	9.97	-68.38
CN1C=C(C2OC3(C[NH2+]CCC4CCOCC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632810	0	52	0.0	-72.47	399.10	6.34	-66.13
CN1C=C(C2OC3(C[NH2+]CC4CCSCC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632811	0	49	0.0	-73.98	386.26	7.85	-66.13
CC(C)COC1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632812	0	58	0.0	-65.52	457.53	9.56	-55.96
CN1C=C(C2OC3(C[NH2+]CC4CCCCCC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632813	0	54	0.0	-69.35	397.88	8.57	-60.78
CN1C=C(C2OC3(C[NH2+]CC4=CC=CC5=C4OC(C)(C)C5)CC2(C(=O)[O-])C3)C=N1	REAL300018632814	0	56	0.0	-66.27	443.14	8.99	-57.28
CN1C=C(C2OC3(C[NH2+]CC4=C(Cl)C=NC=C4Cl)CC2(C(=O)[O-])C3)C=N1	REAL300018632815	0	44	0.0	-65.21	389.03	6.79	-58.42
CN1C=C(C2OC3(CNCC4=C(Cl)C=NC=C4Cl)CC2(C(=O)[O-])C3)C=N1	REAL300018632815	1	43	-1.0	-48.59	385.78	5.48	-43.11
CN1C=C(C2OC3(C[NH2+]CC4=NC5=C(CCCC5)S4)CC2(C(=O)[O-])C3)C=N1	REAL300018632816	0	51	0.0	-69.45	414.44	7.52	-61.93
CN1C=C(C2OC3(CNCC4=NC5=C(CCCC5)S4)CC2(C(=O)[O-])C3)C=N1	REAL300018632816	1	50	-1.0	-50.25	410.94	6.12	-44.13
CN1C=C(C2OC3(C[NH2+]CC4=CC=NC=C4Cl)CC2(C(=O)[O-])C3)C=N1	REAL300018632817	0	44	0.0	-72.09	374.00	6.45	-65.64
CN1C=C(C2OC3(C[NH2+]CC(C)(C)N4CCOCC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632818	0	57	0.0	-68.74	419.47	4.63	-64.11
CCC([NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2)C1CCCC1	REAL300018632819	0	54	0.0	-63.06	397.78	8.44	-54.62
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=NN1C	REAL300018632820	0	48	0.0	-69.40	388.28	5.95	-63.45
CC1=CC(CNCC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=NN1C	REAL300018632820	1	47	-1.0	-52.69	385.03	4.50	-48.19
CCC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=N1	REAL300018632821	0	49	0.0	-77.45	398.53	6.33	-71.12
CN1C=C(C2OC3(C[NH2+]CC4=CC=CC(N5C=CC=N5)=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632822	0	52	0.0	-75.23	423.89	9.00	-66.23
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=NO1	REAL300018632823	0	44	0.0	-71.35	362.45	5.95	-65.40
CC1=CC(CNCC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=NO1	REAL300018632823	1	43	-1.0	-51.26	359.60	4.48	-46.78
CCN1C=NC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632824	0	48	0.0	-74.94	388.04	7.85	-67.09
CC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)N1C	REAL300018632825	0	48	0.0	-76.43	386.07	6.76	-69.67
CN1C=C(C2OC3(C[NH2+]CC4=CC5=CC=NC=C5C=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632826	0	50	0.0	-78.47	406.92	8.26	-70.21
CN1C=C(C2OC3(C[NH2+]CC4=CC=CC5=NNC=C54)CC2(C(=O)[O-])C3)C=N1	REAL300018632827	0	48	0.0	-81.88	391.66	6.50	-75.38
CN1C=C(C2OC3(C[NH2+]CC4=CC=CC5=CNN=C54)CC2(C(=O)[O-])C3)C=N1	REAL300018632828	0	48	0.0	-67.84	392.19	6.46	-61.38
CN1C=C(C2OC3(C[NH2+]CC4=CN=C5CCCN45)CC2(C(=O)[O-])C3)C=N1	REAL300018632829	0	49	0.0	-75.25	391.93	7.36	-67.89
CN1C=C(C2OC3(C[NH2+]C4CCN(S(C)(=O)=O)CC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632830	0	53	0.0	-77.60	418.84	3.56	-74.04
CN1C=C(C2OC3(C[NH2+]CC4=CC=C(F)C=N4)CC2(C(=O)[O-])C3)C=N1	REAL300018632831	0	44	0.0	-73.60	367.30	6.03	-67.57
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)SC=N1	REAL300018632832	0	44	0.0	-72.65	369.83	5.53	-67.12
COC1=CC(F)=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1	REAL300018632833	0	49	0.0	-75.41	401.83	7.13	-68.28
CC(CC1=CN=CC=N1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632834	0	49	0.0	-63.01	388.10	6.09	-56.92
CN1C=C(C2OC3(C[NH2+]CC4=CN=C(C(C)(C)C)N=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632835	0	55	0.0	-78.43	437.31	7.75	-70.68
CC1=NOC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1	REAL300018632836	0	44	0.0	-78.06	362.45	5.98	-72.08
CC1=NOC(CNCC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1	REAL300018632836	1	43	-1.0	-50.85	359.60	4.52	-46.33
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=CO1	REAL300018632837	0	45	0.0	-70.68	365.46	6.58	-64.10
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C(Cl)=C1	REAL300018632838	0	48	0.0	-66.81	400.03	8.89	-57.92
CN1C=C(C2OC3(C[NH2+]CCC4=CC=CC(Cl)=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632839	0	48	0.0	-74.05	403.93	9.08	-64.97
CN1C=C(C2OC3(C[NH2+]CC4=NOC=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632840	0	41	0.0	-71.87	340.52	5.12	-66.75
CN1C=C(C2OC3(CNCC4=NOC=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632840	1	40	-1.0	-50.14	337.41	3.69	-46.45
CN1C=C(C2OC3(C[NH2+]C4CCCC4C4=CC=CC=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632841	0	55	0.0	-61.56	415.07	10.36	-51.20
CN1C=C(C2OC3(C[NH2+]CC4=CC=C(F)C5=CC=CN=C45)CC2(C(=O)[O-])C3)C=N1	REAL300018632842	0	50	0.0	-71.04	410.97	8.36	-62.68
CN1C=C(C2OC3(C[NH2+]CC4=CC(F)=CC5=CC=CN=C54)CC2(C(=O)[O-])C3)C=N1	REAL300018632843	0	50	0.0	-69.25	411.71	8.40	-60.85
CN1C=C(C2OC3(C[NH2+]CC4=CC=C(S(C)=O)C=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632844	0	50	0.0	-82.84	417.78	6.34	-76.50
CC(C)CCN1C=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632845	0	58	0.0	-70.21	452.96	10.15	-60.06
CCC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)CCO1	REAL300018632846	0	52	0.0	-66.81	395.00	6.20	-60.61
CC(C)C1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)CCO1	REAL300018632847	0	55	0.0	-66.82	410.75	6.79	-60.03
CN1C=C(C2OC3(C[NH2+]CC4=CC=C5CCCCC5=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632848	0	55	0.0	-70.13	428.62	10.27	-59.86
CC(C)CC(C)CC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632849	0	59	0.0	-64.14	436.72	9.26	-54.88
CCC1CCC1[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632850	0	48	0.0	-69.36	372.11	7.27	-62.09
CC1=CC=C(C(C)C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=C1	REAL300018632851	0	54	0.0	-69.20	422.99	9.71	-59.49
COCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)O1	REAL300018632852	0	49	0.0	-72.89	402.24	5.80	-67.09
CN1C=C(C2OC3(C[NH2+]CC4=CC=CC(OC(C)(C)C)=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632853	0	58	0.0	-71.07	446.32	8.92	-62.15
CC(C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2)C1CCCCC1	REAL300018632854	0	57	0.0	-67.45	421.42	9.17	-58.28
CCC(CC)(CC)C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632855	0	56	0.0	-66.33	404.21	8.28	-58.05
CC1=CN=C(CNCC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)O1	REAL300018632856	0	43	-1.0	-51.35	359.83	1.93	-49.42
CC1=CN=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)O1	REAL300018632856	1	44	0.0	-72.68	362.95	3.36	-69.32
CC1=CNC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=N1	REAL300018632857	0	45	0.0	-73.78	367.27	5.10	-68.68
CC1=CNC(CNCC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=N1	REAL300018632857	1	44	-1.0	-52.85	364.01	3.68	-49.17
CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C(C)=C1	REAL300018632858	0	55	0.0	-72.26	432.10	8.62	-63.64
COC1=CC(C)=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632859	0	52	0.0	-65.92	415.47	7.81	-58.11
CN1C=C(C2OC3(C[NH2+]CC4CCC5=CC=CC=C5C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632860	0	55	0.0	-71.80	424.68	10.23	-61.57
CN1C=C(C2OC3(C[NH2+]C4CCC(C5=CC=C(F)C=C5)C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632861	0	55	0.0	-72.85	432.77	10.17	-62.68
CC1=NC(C)=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)O1	REAL300018632862	0	47	0.0	-75.12	383.57	3.95	-71.17
COCC1=CSC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1	REAL300018632863	0	49	0.0	-71.11	411.05	6.63	-64.48
CCCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)S1	REAL300018632864	0	51	0.0	-68.86	421.01	9.24	-59.62
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)N=C1	REAL300018632865	0	47	0.0	-69.08	382.33	6.61	-62.47
CN1C=C(C2OC3(C[NH2+]CC4=CC=NS4)CC2(C(=O)[O-])C3)C=N1	REAL300018632866	0	41	0.0	-76.12	350.34	5.63	-70.49
CC(C)N1C=CN=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632867	0	51	0.0	-71.93	406.77	7.59	-64.34
CC(C)N1C=CN=C1CNCC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632867	1	50	-1.0	-50.31	403.27	6.19	-44.12
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=CC=C1[N+](=O)[O-]	REAL300018632868	0	50	0.0	-84.11	403.54	8.89	-75.22
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=CC=C1Cl	REAL300018632869	0	49	0.0	-78.65	411.07	7.65	-71.00
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=CS1	REAL300018632870	0	45	0.0	-70.37	377.78	7.52	-62.85
COC1=CC=CC(C)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632871	0	52	0.0	-65.38	411.09	7.66	-57.72
CN1C=C(C2OC3(C[NH2+]CC4=C5OC=CC5=CC=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632872	0	48	0.0	-70.17	393.27	8.10	-62.07
CN1C=C(C2OC3(C[NH2+]CC4=NN(C5=CC=CC=C5)C=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632873	0	52	0.0	-72.42	424.81	8.90	-63.52
CN1C=C(C2OC3(CNCC4=NN(C5=CC=CC=C5)C=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632873	1	51	-1.0	-53.06	421.31	7.49	-45.57
CC1CSCC1[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632874	0	46	0.0	-68.82	361.44	7.28	-61.54
CCC1=NN(C)C=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632875	0	51	0.0	-75.02	409.49	6.93	-68.09
CN1C=C(C2OC3(C[NH2+]CC4=NN5CCCCC5=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632876	0	52	0.0	-69.07	410.52	7.11	-61.96
CN1C=C(C2OC3(CNCC4=NN5CCCCC5=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632876	1	51	-1.0	-52.74	407.27	5.66	-47.08
CCC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1	REAL300018632877	0	51	0.0	-70.78	408.42	9.23	-61.55
COC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)S1	REAL300018632878	0	45	0.0	-75.23	383.05	3.42	-71.81
CN1C=C(C2OC3(C[NH2+]C4CC5=CC=C(Cl)C=C5C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632879	0	49	0.0	-74.04	403.95	9.30	-64.74
CC1=NC=CN=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632880	0	46	0.0	-72.56	372.89	4.58	-67.98
CN1C=C(C2OC3(C[NH2+]C4CCC5(CC5)CC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632881	0	52	0.0	-66.71	396.21	8.46	-58.25
CN1C=C(C2OC3(C[NH2+]CC4=CC5=C(C=N4)OCCO5)CC2(C(=O)[O-])C3)C=N1	REAL300018632882	0	50	0.0	-72.64	405.35	5.14	-67.50
CN1C=C(C2OC3(C[NH2+]C4C[C@@H]5CC[C@@H](C5)C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632883	0	52	0.0	-57.84	363.55	8.49	-49.35
CC1=CC=CN2C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CN(C)N=C3)O4)=CN=C12	REAL300018632884	0	51	0.0	-78.22	414.21	8.81	-69.41
CCN1N=CN=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632885	0	47	0.0	-78.48	383.89	6.90	-71.58
CCN1N=CN=C1CNCC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632885	1	46	-1.0	-51.21	379.52	5.49	-45.72
CN1C=C(C2OC3(C[NH2+]CC4=CN=C(Cl)N4C)CC2(C(=O)[O-])C3)C=N1	REAL300018632886	0	45	0.0	-79.43	382.25	6.64	-72.79
CN1C=C(C2OC3(C[NH2+]CC4=CC(C(F)(F)F)=NN4)CC2(C(=O)[O-])C3)C=N1	REAL300018632887	0	45	0.0	-83.84	386.60	5.15	-78.69
CC1=CN=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)N1C	REAL300018632888	0	48	0.0	-73.05	386.22	6.63	-66.42
CC1=CN=C(CNCC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)N1C	REAL300018632888	1	47	-1.0	-53.26	383.35	5.21	-48.05
CN1C=C(C2OC3(C[NH2+]CC4=CC5=C(F)C=CC=C5N4)CC2(C(=O)[O-])C3)C=N1	REAL300018632889	0	49	0.0	-78.34	404.31	7.79	-70.55
CN1C=C(C2OC3(C[NH2+]CC4=CC5=CC=C(F)C=C5N4)CC2(C(=O)[O-])C3)C=N1	REAL300018632890	0	49	0.0	-78.88	404.21	7.79	-71.09
CCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=N1	REAL300018632891	0	51	0.0	-72.23	414.94	5.37	-66.86
CC1=C(Cl)C=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632892	0	48	0.0	-73.22	395.38	8.77	-64.45
CN1C=C(C2OC3(C[NH2+]CC4=CC5=CC=NC=C5S4)CC2(C(=O)[O-])C3)C=N1	REAL300018632893	0	47	0.0	-77.58	397.66	7.56	-70.02
CC1=CC=CC2=NC=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CN(C)N=C3)O4)N21	REAL300018632894	0	51	0.0	-76.59	403.26	8.60	-67.99
CCC([NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2)C1CC1(C)C	REAL300018632895	0	54	0.0	-62.55	403.50	8.37	-54.18
C=CCCCCCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632896	0	57	0.0	-64.65	439.93	9.73	-54.92
C=CCCCCC(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632897	0	54	0.0	-64.83	418.43	8.94	-55.89
CC1=CC(Cl)=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1	REAL300018632898	0	48	0.0	-73.97	403.68	8.97	-65.00
COCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=C1	REAL300018632899	0	52	0.0	-71.83	420.63	7.48	-64.35
COCC(CC(C)(C)C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632900	0	57	0.0	-60.10	425.06	7.25	-52.85
CN1C=C(C2OC3(C[NH2+]CC4=CC5=CC=CC(F)=C5N=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632901	0	50	0.0	-84.78	412.95	8.24	-76.54
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=CC2=CC=CN=C12	REAL300018632902	0	53	0.0	-78.51	427.16	8.97	-69.54
CC(C)C1CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C1	REAL300018632903	0	57	0.0	-64.30	417.80	8.72	-55.58
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)SN=N1	REAL300018632904	0	43	0.0	-80.65	365.06	4.94	-75.71
CCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=C1C	REAL300018632905	0	58	0.0	-72.93	458.85	9.55	-63.38
COC1=C(C)C=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1C	REAL300018632906	0	54	0.0	-69.87	428.45	6.58	-63.29
CN1C=C(C2OC3(C[NH2+]C4CCCCC45CCCC5)CC2(C(=O)[O-])C3)C=N1	REAL300018632907	0	58	0.0	-61.53	412.93	9.35	-52.18
CCC1CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C1	REAL300018632908	0	54	0.0	-63.36	394.53	8.48	-54.88
CN1C=C(C2OC3(C[NH2+]CC4=CC=CC(F)=C4N)CC2(C(=O)[O-])C3)C=N1	REAL300018632909	0	47	0.0	-73.56	381.94	5.90	-67.66
CN1C=C(C2OC3(C[NH2+]CC4=CC=C(C(F)F)C=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632910	0	48	0.0	-75.23	399.73	8.68	-66.55
CN1C=C(C2OC3(C[NH2+]CC4=CC=CC5=C4CCC5)CC2(C(=O)[O-])C3)C=N1	REAL300018632911	0	52	0.0	-70.01	410.23	9.61	-60.40
CN1C=C(C2OC3(C[NH2+]CC4=CN(C)N=C4[N+](=O)[O-])CC2(C(=O)[O-])C3)C=N1	REAL300018632912	0	47	0.0	-82.63	394.10	7.16	-75.47
CN1C=C(C2OC3(CNCC4=CN(C)N=C4[N+](=O)[O-])CC2(C(=O)[O-])C3)C=N1	REAL300018632912	1	46	-1.0	-57.98	391.13	5.71	-52.27
CN1C=C(C2OC3(C[NH2+]CC4=NC(Cl)=CS4)CC2(C(=O)[O-])C3)C=N1	REAL300018632913	0	41	0.0	-73.80	367.68	5.34	-68.46
CN1C=C(C2OC3(CNCC4=NC(Cl)=CS4)CC2(C(=O)[O-])C3)C=N1	REAL300018632913	1	40	-1.0	-49.07	364.43	3.90	-45.17
COC1=NSC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1	REAL300018632914	0	45	0.0	-77.35	383.23	3.69	-73.66
CN1C=C(C2OC3(C[NH2+]CC4=NC=CC5=CC=CC=C54)CC2(C(=O)[O-])C3)C=N1	REAL300018632915	0	50	0.0	-71.33	403.65	8.06	-63.27
COC1=CC=CC(Cl)=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632916	0	49	0.0	-62.57	407.75	7.57	-55.00
COC1=CC=CC(Cl)=C1CNCC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632916	1	48	-1.0	-49.29	404.63	6.14	-43.15
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=NN1C	REAL300018632917	0	48	0.0	-73.13	385.50	6.04	-67.09
CCCN1N=C(C)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1C	REAL300018632918	0	57	0.0	-71.56	449.24	8.11	-63.45
CCOC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C12CCCC2	REAL300018632919	0	59	0.0	-65.04	445.56	8.85	-56.19
CCC([NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2)C1CCC1	REAL300018632920	0	51	0.0	-63.77	381.20	7.87	-55.90
CN1C=C(C2OC3(C[NH2+]C4CC5CCC(C5)C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632921	0	52	0.0	-64.14	380.57	7.88	-56.26
CN1C=C(C2OC3(C[NH2+]C4CCCC45CCCC5)CC2(C(=O)[O-])C3)C=N1	REAL300018632922	0	55	0.0	-64.46	403.87	9.25	-55.21
CCCC(C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2)C1=CC=CC=C1	REAL300018632923	0	57	0.0	-68.27	442.60	10.36	-57.91
CN1C=C(C2OC3(C[NH2+]CC4=CN=C(C5CC5)O4)CC2(C(=O)[O-])C3)C=N1	REAL300018632924	0	48	0.0	-74.57	394.64	5.08	-69.49
CN1C=C(C2OC3(CNCC4=CN=C(C5CC5)O4)CC2(C(=O)[O-])C3)C=N1	REAL300018632924	1	47	-1.0	-51.34	391.39	3.63	-47.71
CN1C=C(C2OC3(C[NH2+]C4CC(C(C)(C)C)C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632925	0	54	0.0	-66.25	405.75	8.33	-57.92
CCOC1=CN=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1	REAL300018632926	0	51	0.0	-75.71	412.21	6.18	-69.53
CCOC1=CC(F)=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1	REAL300018632927	0	52	0.0	-75.17	423.69	8.06	-67.11
COC1=CC=C(C(C)C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=C1	REAL300018632928	0	55	0.0	-72.30	431.06	8.31	-63.99
CN1C=C(C2OC3(C[NH2+]CC4=CC(C5CC5)=NN4C)CC2(C(=O)[O-])C3)C=N1	REAL300018632929	0	52	0.0	-78.08	418.24	7.42	-70.66
CN1C=C(C2OC3(C[NH2+]C4CC[N@@H+]5CCCC5C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632930	0	55	1.0	-122.54	403.85	7.97	-114.57
CN1C=C(C2OC3(C[NH2+]C4CC[N@H+]5CCCC5C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632930	1	55	1.0	-124.53	400.35	8.27	-116.26
CN1C=C(C2OC3(C[NH2+]C4CCC5(CCCCC5)CC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632931	0	61	0.0	-67.06	433.42	9.64	-57.42
CC([NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2)C(C)C1=CC=CC=C1	REAL300018632932	0	54	0.0	-66.06	416.10	9.38	-56.68
CN1C=C(C2OC3(C[NH2+]C4CC5=C(C4)C4=CC=CC=C4N5)CC2(C(=O)[O-])C3)C=N1	REAL300018632933	0	53	0.0	-75.45	418.99	8.84	-66.61
CN1C=C(C2OC3(C[NH2+]CC4=CC=NN4CC4CC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632934	0	52	0.0	-74.86	413.96	7.82	-67.04
CC(CCC1=CC=CN=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632935	0	53	0.0	-71.36	417.37	8.06	-63.30
CC(C)C1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1	REAL300018632936	0	54	0.0	-70.15	426.14	9.69	-60.46
CN1C=C(C2OC3(C[NH2+]CC4=NC=NN4C)CC2(C(=O)[O-])C3)C=N1	REAL300018632937	0	44	0.0	-79.49	360.81	6.04	-73.45
CN1C=C(C2OC3(CNCC4=NC=NN4C)CC2(C(=O)[O-])C3)C=N1	REAL300018632937	1	43	-1.0	-51.32	358.57	4.65	-46.67
CN1C=C(C2OC3(C[NH2+]CC4=CC=C(S(N)(=O)=O)O4)CC2(C(=O)[O-])C3)C=N1	REAL300018632938	0	47	0.0	-83.89	403.28	0.92	-82.97
CN1C=C(C2OC3(CNCC4=CC=C(S(N)(=O)=O)O4)CC2(C(=O)[O-])C3)C=N1	REAL300018632938	1	46	-1.0	-57.73	400.03	-0.53	-58.26
CN1C=C(C2OC3(C[NH2+]C4CCC5(CCOCC5)CC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632939	0	59	0.0	-70.13	424.94	7.28	-62.85
COC1=CN=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1C	REAL300018632940	0	51	0.0	-74.90	404.46	5.94	-68.96
CN1C=C(C2OC3(C[NH2+]CC4=CC=CC(Cl)=C4N)CC2(C(=O)[O-])C3)C=N1	REAL300018632941	0	47	0.0	-72.48	390.87	6.37	-66.11
CCC1=CNC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=N1	REAL300018632942	0	48	0.0	-73.87	388.30	5.87	-68.00
CCC1=CNC(CNCC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=N1	REAL300018632942	1	47	-1.0	-52.56	385.45	4.42	-48.14
CN1C=C(C2OC3(C[NH2+]CCC4=CC=C(F)C=C4Cl)CC2(C(=O)[O-])C3)C=N1	REAL300018632943	0	48	0.0	-72.22	406.10	8.94	-63.28
CN1C=C(C2OC3(C[NH2+]CC4=CC5=CN=CC=C5O4)CC2(C(=O)[O-])C3)C=N1	REAL300018632944	0	47	0.0	-78.07	388.53	6.57	-71.50
CC1=C2C=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CN(C)N=C3)O4)NC2=CC=C1	REAL300018632945	0	52	0.0	-76.52	418.38	8.39	-68.13
CCOC1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)CC1	REAL300018632946	0	55	0.0	-68.63	419.11	7.12	-61.51
CCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C(C)=C1	REAL300018632947	0	58	0.0	-72.10	453.59	9.42	-62.68
CC1=C(C)NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=N1	REAL300018632948	0	48	0.0	-73.79	386.63	5.66	-68.13
CC1=C(C)NC(CNCC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=N1	REAL300018632948	1	47	-1.0	-51.35	383.52	4.24	-47.11
CC1=CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)CC1	REAL300018632949	0	49	0.0	-66.58	377.75	7.72	-58.86
CN1C=C(C2OC3(C[NH2+]C4CCC5(CCCC5)CC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632950	0	58	0.0	-67.45	422.35	9.32	-58.13
CN1C=C(C2OC3(C[NH2+]CC4=CC=C(C(F)F)N=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632951	0	47	0.0	-80.10	393.93	6.89	-73.21
CN1C=C(C2OC3(C[NH2+]C4CCC5=CC=CC=C5CC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632952	0	55	0.0	-70.06	416.84	9.77	-60.29
CCC1(C)CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)CC1	REAL300018632953	0	57	0.0	-65.66	412.65	8.46	-57.20
CN1C=C(C2OC3(C[NH2+]C4CCCC5=CC=CC=C5C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632954	0	55	0.0	-68.76	417.44	9.74	-59.02
CN1C=C(C2OC3(C[NH2+]CC4=CN(C)N=C4C(F)F)CC2(C(=O)[O-])C3)C=N1	REAL300018632955	0	48	0.0	-70.42	397.65	6.47	-63.95
CC([NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2)C1CCCCCC1	REAL300018632956	0	57	0.0	-64.35	409.73	8.97	-55.38
CCC1(CC)CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)CC1	REAL300018632957	0	60	0.0	-65.85	427.21	8.98	-56.87
CN1C=C(C2OC3(C[NH2+]CC4=CC=CC5=C4CCOC5)CC2(C(=O)[O-])C3)C=N1	REAL300018632958	0	53	0.0	-72.84	412.75	7.74	-65.10
CN1C=C(C2OC3(C[NH2+]CC4CC4C4=CC=C(F)C=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632959	0	52	0.0	-70.98	415.80	9.67	-61.31
CC(CC1=COC2=CC=CC=C12)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632960	0	54	0.0	-67.80	427.01	9.46	-58.34
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C1	REAL300018632961	0	45	0.0	-65.01	353.20	6.69	-58.32
CCCN1N=CC=C1C[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632962	0	51	0.0	-75.53	405.12	7.06	-68.47
CC1=CC=C2C=C(C[NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CN(C)N=C3)O4)NC2=C1	REAL300018632963	0	52	0.0	-75.76	419.17	8.38	-67.38
CN1C=C(C2OC3(C[NH2+]CC4=C5CCCN5N=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632964	0	49	0.0	-73.90	392.44	6.38	-67.52
CN1C=C(C2OC3(C[NH2+]CC4=NN5CCCC5=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632965	0	49	0.0	-70.19	392.45	6.29	-63.90
CN1C=C(C2OC3(CNCC4=NN5CCCC5=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632965	1	48	-1.0	-54.14	389.20	4.84	-49.30
CC(C)C1CCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C1	REAL300018632966	0	54	0.0	-64.52	403.23	8.26	-56.26
CN1C=C(C2OC3(C[NH2+]CC4=CC5=CC=CN=C5O4)CC2(C(=O)[O-])C3)C=N1	REAL300018632967	0	47	0.0	-78.83	388.57	5.25	-73.58
CC1CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)CC1	REAL300018632968	0	54	0.0	-64.81	394.64	8.08	-56.73
CCC1CCCC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)CC1	REAL300018632969	0	57	0.0	-65.89	413.88	8.82	-57.07
CN1C=C(C2OC3(C[NH2+]C4CCCC(C)(C)CC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632970	0	57	0.0	-65.01	412.98	8.64	-56.37
CN1C=C(C2OC3(C[NH2+]C4CCCC(C(C)(C)C)CC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632971	0	63	0.0	-66.45	446.53	9.71	-56.74
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)CC[N@@H+]1C	REAL300018632972	0	54	1.0	-123.57	393.28	7.17	-116.40
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)CC[N@H+]1C	REAL300018632972	1	54	1.0	-120.82	390.50	7.00	-113.82
CC1CC([NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)CCN1C	REAL300018632972	1	53	0.0	-66.23	391.45	4.91	-61.32
CN1C=C(C2OC3(C[NH2+]CC4=CC5=CC(F)=CC=C5O4)CC2(C(=O)[O-])C3)C=N1	REAL300018632973	0	48	0.0	-76.91	400.22	8.37	-68.54
CC([NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2)C1CCCO1	REAL300018632974	0	49	0.0	-62.31	371.37	5.73	-56.58
COCC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1	REAL300018632975	0	52	0.0	-72.72	420.60	7.52	-65.20
CN(C)CC1=NC(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=CS1	REAL300018632976	0	52	0.0	-69.17	428.47	4.46	-64.71
CN(C)CC1=NC(CNCC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=CS1	REAL300018632976	1	51	-1.0	-52.22	423.68	2.91	-49.31
CN1C=C(C2OC3(C[NH2+]CC4(C)CC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632977	0	45	0.0	-64.80	351.35	6.96	-57.84
CC1=CC=C(CC[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=C1	REAL300018632978	0	51	0.0	-70.19	408.49	9.18	-61.01
CCCCC(C)C(C)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632979	0	56	0.0	-63.96	416.55	8.63	-55.33
CN1C=C(C2OC3(C[NH2+]CC4=CC=CC=C4C4CC4)CC2(C(=O)[O-])C3)C=N1	REAL300018632980	0	52	0.0	-69.14	408.95	9.78	-59.36
CN1C=C(C2OC3(C[NH2+]CCC4=CC=C(F)C=C4F)CC2(C(=O)[O-])C3)C=N1	REAL300018632981	0	48	0.0	-73.36	398.95	8.62	-64.74
CC1=CC(CC[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=CC(C)=C1	REAL300018632982	0	54	0.0	-70.24	429.90	9.84	-60.40
CC(CCC1=CSC=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632983	0	51	0.0	-68.00	412.52	8.78	-59.22
CN1C=C(C2OC3(C[NH2+]CC4=CNN=C4C4=CSC=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632984	0	49	0.0	-74.82	412.45	6.66	-68.16
CN1C=C(C2OC3(C[NH2+]CC4=CC(C5=CC=CC=N5)=NN4)CC2(C(=O)[O-])C3)C=N1	REAL300018632985	0	51	0.0	-79.57	422.10	6.02	-73.55
CC(CC1=CN(C)N=C1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632986	0	51	0.0	-68.05	403.69	6.78	-61.27
CN1C=C(C2OC3(C[NH2+]CC4=CN=C5C(=C4)C=NN5C)CC2(C(=O)[O-])C3)C=N1	REAL300018632987	0	50	0.0	-83.15	410.23	6.90	-76.25
COCC(CC1CCOCC1)[NH2+]CC12CC(C(=O)[O-])(C1)C(C1=CN(C)N=C1)O2	REAL300018632988	0	59	0.0	-67.68	443.83	5.93	-61.75
CN1C=C(CCC[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)C=N1	REAL300018632989	0	51	0.0	-74.60	411.39	7.08	-67.52
CCC1=CN=C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)S1	REAL300018632990	0	47	0.0	-69.41	394.10	6.50	-62.91
CCC1=CN=C(CNCC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)S1	REAL300018632990	1	46	-1.0	-51.15	391.22	5.09	-46.06
CN1C=C(C2OC3(C[NH2+]CC4=CC=C(F)N=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632991	0	44	0.0	-81.37	367.18	5.93	-75.44
CN1C=C(C2OC3(C[NH2+]C4CCC5COCCC5C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632992	0	56	0.0	-68.86	417.15	7.05	-61.81
CN1C=C(C2OC3(C[NH2+]C4CC5(C4)COC(C)(C)C5)CC2(C(=O)[O-])C3)C=N1	REAL300018632993	0	56	0.0	-70.20	429.45	7.32	-62.88
CC1CC2(CC([NH2+]CC34CC(C(=O)[O-])(C3)C(C3=CN(C)N=C3)O4)C2)CO1	REAL300018632994	0	53	0.0	-70.13	409.04	6.64	-63.49
CN1C=C(C2OC3(C[NH2+]C4CCOC5=CC=CC=C5C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632995	0	53	0.0	-70.32	410.57	8.03	-62.29
CN1C=C(C2OC3(C[NH2+]C4CCCC5=C(C=CS5)C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632996	0	52	0.0	-69.44	410.08	8.94	-60.50
CN1C=C(C2OC3(C[NH2+]CC4=C5C(=CC=C4)N=CN5C)CC2(C(=O)[O-])C3)C=N1	REAL300018632997	0	51	0.0	-77.96	404.32	9.03	-68.93
COC1=CC=C(C)C(C[NH2+]CC23CC(C(=O)[O-])(C2)C(C2=CN(C)N=C2)O3)=C1	REAL300018632998	0	52	0.0	-70.44	410.19	7.70	-62.74
CN1C=C(C2OC3(C[NH2+]CC4=NOC(C5CCC5)=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632999	0	51	0.0	-71.47	410.68	8.05	-63.42
CN1C=C(C2OC3(CNCC4=NOC(C5CCC5)=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018632999	1	50	-1.0	-51.46	408.19	6.61	-44.85
CN1C=C(C2OC3(C[NH2+]CC4=NOC(C5(C)CC5)=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018633000	0	51	0.0	-71.20	413.48	7.93	-63.27
CN1C=C(C2OC3(CNCC4=NOC(C5(C)CC5)=C4)CC2(C(=O)[O-])C3)C=N1	REAL300018633000	1	50	-1.0	-50.88	410.22	6.50	-44.38
CC1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=C1F	REAL300018635272	0	46	0.0	-78.23	354.82	10.69	-67.54
O=C([O-])C1CCC2(CC([NH2+]CC3=CC(Cl)=CC=C3[N+](=O)[O-])C2)CC1	REAL300018635274	0	45	0.0	-73.97	364.63	11.05	-62.92
CC1(C)CC([NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)CC(C)(C)C1	REAL300018635275	0	58	0.0	-75.32	395.10	11.14	-64.18
O=C([O-])C1CCC2(CC([NH2+]C3CCC4=CC(Br)=CC=C4C3)C2)CC1	REAL300018635276	0	50	0.0	-81.99	383.89	11.99	-70.00
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635277	0	56	0.0	-78.79	416.80	12.16	-66.63
COC1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C(Cl)=C1OC	REAL300018635278	0	51	0.0	-75.94	402.74	9.75	-66.19
O=C([O-])C1CCC2(CC([NH2+]CC3=CC=C(C4=CC=CS4)C=C3)C2)CC1	REAL300018635279	0	50	0.0	-78.91	393.93	12.53	-66.38
O=C([O-])C1CCC2(CC([NH2+]CC3=CC4=CC=CC=C4S3)C2)CC1	REAL300018635280	0	46	0.0	-75.96	365.49	11.51	-64.45
CC(C)OC1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=C1	REAL300018635281	0	53	0.0	-77.81	395.85	10.76	-67.05
CCCCCCCOC1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=C1	REAL300018635282	0	65	0.0	-77.51	485.41	14.06	-63.45
CC(C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2)CC1=CC=C(C(C)(C)C)C=C1	REAL300018635283	0	64	0.0	-75.64	461.02	14.34	-61.30
CC1=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=CC=C1F	REAL300018635284	0	46	0.0	-80.43	354.87	10.69	-69.74
O=C([O-])C1CCC2(CC([NH2+]CC3=C4NC=CC4=CC=C3)C2)CC1	REAL300018635285	0	47	0.0	-76.96	359.46	9.98	-66.98
O=C([O-])C1CCC2(CC([NH2+]CC3=CSC([N+](=O)[O-])=C3)C2)CC1	REAL300018635286	0	42	0.0	-89.18	348.15	9.78	-79.40
O=C([O-])C1CCC2(CC([NH2+]CC3=CC=CC=C3N3CCOCC3)C2)CC1	REAL300018635287	0	56	0.0	-73.45	412.68	9.53	-63.92
CC(C)CC1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=C1	REAL300018635288	0	55	0.0	-74.58	407.76	12.60	-61.98
CC1=CC=C(C2=CC=CC(C[NH2+]C3CC4(C3)CCC(C(=O)[O-])CC4)=C2)C=C1	REAL300018635289	0	56	0.0	-78.00	423.77	14.07	-63.93
CC1=CC(C)=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=C1	REAL300018635290	0	49	0.0	-74.82	370.91	11.30	-63.52
COC1=CC=C(Br)C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=C1	REAL300018635291	0	47	0.0	-71.84	372.99	9.85	-61.99
COC1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=C1[N+](=O)[O-]	REAL300018635292	0	49	0.0	-90.80	383.62	10.71	-80.09
O=C([O-])C1CCC2(CC([NH2+]CC3=CC(Cl)=CC(Cl)=C3)C2)CC1	REAL300018635293	0	43	0.0	-80.42	361.56	10.99	-69.43
CC1=CC=CC(C)=C1C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635294	0	49	0.0	-73.95	359.78	11.00	-62.95
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=C1	REAL300018635295	0	56	0.0	-77.44	424.13	14.06	-63.38
O=C([O-])C1CCC2(CC([NH2+]CC3=CC=CC(OC(F)F)=C3)C2)CC1	REAL300018635296	0	47	0.0	-79.92	367.35	9.56	-70.36
CCOC1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=C1OCC	REAL300018635297	0	57	0.0	-81.45	430.55	11.01	-70.44
CC(C)C1CCC([NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)CC1	REAL300018635298	0	55	0.0	-73.18	369.24	11.02	-62.16
O=C([O-])C1CCC2(CC([NH2+]CC3=CC=C(Cl)C(C(F)(F)F)=C3)C2)CC1	REAL300018635299	0	46	0.0	-86.27	379.99	11.39	-74.88
O=C([O-])C1CCC2(CC([NH2+]CC3=CC=C(F)C=C3Br)C2)CC1	REAL300018635300	0	43	0.0	-77.19	350.78	10.59	-66.60
O=C([O-])C1CCC2(CC([NH2+]CC3=CC=C4OC(F)(F)OC4=C3)C2)CC1	REAL300018635301	0	46	0.0	-87.64	367.70	9.08	-78.56
O=C([O-])C1CCC2(CC([NH2+]CC3=CC=NC4=CC=CC=C34)C2)CC1	REAL300018635302	0	48	0.0	-83.00	364.57	10.23	-72.77
O=C([O-])C1CCC2(CC([NH2+]CC3=CC=CC(OC(F)(F)F)=C3)C2)CC1	REAL300018635303	0	47	0.0	-79.57	374.15	9.78	-69.79
CS(=O)(=O)C1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=C1	REAL300018635304	0	49	0.0	-87.99	387.25	7.44	-80.55
COC1=CC=CC=C1C1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=C1	REAL300018635305	0	57	0.0	-78.32	434.80	12.98	-65.34
CC(CCOCC1=CC=CC=C1)[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635306	0	56	0.0	-75.05	418.92	11.39	-63.66
O=C([O-])C1CCC2(CC([NH2+]C3CC(C4=CC=C(Cl)C=C4)C3)C2)CC1	REAL300018635307	0	50	0.0	-80.44	387.74	12.24	-68.20
O=C([O-])C1CCC2(CC([NH2+]CC3=CC=C(C4=CC=C(Cl)C=C4)C=C3)C2)CC1	REAL300018635308	0	53	0.0	-79.34	417.50	13.85	-65.49
O=C([O-])C1CCC2(CC([NH2+]CC3=CC=CC(C4=CC=C(Cl)C=C4)=C3)C2)CC1	REAL300018635309	0	53	0.0	-79.66	419.09	13.91	-65.75
COC1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C2=CC=CC=C12	REAL300018635310	0	53	0.0	-78.62	397.40	11.46	-67.16
CCC1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)S1	REAL300018635311	0	46	0.0	-74.08	361.74	10.67	-63.41
CN1C2=CC=CC=C2N=C1C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635312	0	49	0.0	-79.34	375.37	10.33	-69.01
O=C([O-])C1CCC2(CC([NH2+]CC3=CC=C4OCCC4=C3)C2)CC1	REAL300018635313	0	48	0.0	-79.40	364.04	9.83	-69.57
O=C([O-])C1CCC2(CC([NH2+]CC3=CSC(Br)=C3)C2)CC1	REAL300018635314	0	40	0.0	-78.76	339.81	9.67	-69.09
O=C([O-])C1CCC2(CC([NH2+]CC3=CC=CC=C3OCC3=CC=NC=C3)C2)CC1	REAL300018635315	0	56	0.0	-73.77	432.89	11.55	-62.22
O=C([O-])C1CCC2(CC([NH2+]CC3=CC=CC=C3OCC3=CC=CN=C3)C2)CC1	REAL300018635316	0	56	0.0	-73.72	432.85	11.54	-62.18
O=C([O-])C1CCC2(CC([NH2+]CC3=CC=C(N4CCCC4)N=C3)C2)CC1	REAL300018635317	0	54	0.0	-79.96	402.02	9.89	-70.07
CS(=O)(=O)NC1=CC=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=C1	REAL300018635318	0	51	0.0	-88.08	401.68	6.69	-81.39
O=C([O-])C1CCC2(CC([NH2+]CC3=C4C=CNC4=CC=C3)C2)CC1	REAL300018635319	0	47	0.0	-73.93	359.28	10.00	-63.93
O=C([O-])C1CCC2(CC([NH2+]CC3=CC=C4C=CNC4=C3)C2)CC1	REAL300018635320	0	47	0.0	-78.31	359.52	10.00	-68.31
CC(CC1=CC=CS1)[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635321	0	46	0.0	-69.83	353.05	10.44	-59.39
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CCCCC1CCCC1[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635436	0	55	0.0	-71.59	391.06	11.59	-60.00
COC1=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=C2OC(C)CC2=C1	REAL300018635437	0	55	0.0	-72.34	414.53	9.84	-62.50
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CC1CCCCC1[NH+]1CCC([NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)CC1	REAL300018635442	0	65	1.0	-132.56	429.41	12.58	-119.98
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635443	0	58	0.0	-72.90	434.30	13.65	-59.25
CC1(C)CC2=CC(C[NH2+]C3CC4(C3)CCC(C(=O)[O-])CC4)=CC=C2O1	REAL300018635444	0	54	0.0	-79.44	405.51	11.22	-68.22
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CC(C)COC1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=C1	REAL300018635455	0	56	0.0	-77.42	419.53	11.64	-65.78
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CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635457	0	52	0.0	-71.91	398.13	12.40	-59.51
CC1(C)CCCC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C1	REAL300018635458	0	55	0.0	-75.80	383.08	11.19	-64.61
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CC(C)COC1=CC=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=C1	REAL300018635467	0	56	0.0	-75.21	421.11	11.71	-63.50
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CC1(C)CC2=CC=CC(C[NH2+]C3CC4(C3)CCC(C(=O)[O-])CC4)=C2O1	REAL300018635472	0	54	0.0	-69.80	405.31	11.18	-58.62
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CC(C)(C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2)N1CCOCC1	REAL300018635477	0	55	0.0	-73.34	381.24	6.98	-66.36
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CC(CC1=CC=C(F)C=C1Cl)[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635479	0	49	0.0	-77.01	379.20	11.58	-65.43
CN1C=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C(C2=CC=CC=C2)=N1	REAL300018635480	0	53	0.0	-75.37	407.32	11.12	-64.25
CCC1=NC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=N1	REAL300018635481	0	47	0.0	-82.37	361.10	8.57	-73.80
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CC(C)(C)C1=NC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=N1	REAL300018635493	0	53	0.0	-81.97	399.72	9.93	-72.04
COC1=CC=CC=C1N1CCC([NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)CC1	REAL300018635494	0	59	0.0	-76.96	423.82	9.87	-67.09
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CC(C)C1CC([NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)CCO1	REAL300018635516	0	53	0.0	-74.97	371.23	8.95	-66.02
CCN1C=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C(C2=CC=CC=C2)=N1	REAL300018635517	0	56	0.0	-74.88	428.55	12.02	-62.86
O=C([O-])C1CCC2(CC([NH2+]CC3=CC=C4CCCCC4=C3)C2)CC1	REAL300018635518	0	53	0.0	-74.90	390.79	12.47	-62.43
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CC(C)CC(C)CC(C)[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635520	0	57	0.0	-72.64	399.20	11.52	-61.12
CC1=CC=C(C(C)C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=C1	REAL300018635521	0	52	0.0	-77.22	385.52	11.95	-65.27
COC1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=C1C(C)(C)C	REAL300018635522	0	59	0.0	-76.92	428.77	11.96	-64.96
COCC1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)O1	REAL300018635523	0	47	0.0	-76.92	364.42	7.99	-68.93
CC(C)(C)OC1=CC=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=C1	REAL300018635524	0	56	0.0	-74.93	408.50	11.11	-63.82
CC(C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2)C1CCCCC1	REAL300018635525	0	55	0.0	-74.89	383.95	11.42	-63.47
NS(=O)(=O)C1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=C1	REAL300018635526	0	48	0.0	-89.39	380.73	4.88	-84.51
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CCOC1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C(C)=C1	REAL300018635528	0	53	0.0	-76.48	394.27	10.82	-65.66
COC1=CC(C)=CC=C1C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635529	0	50	0.0	-70.12	377.65	10.00	-60.12
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NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635531	0	45	0.0	-78.85	369.76	9.07	-69.78
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CCCC1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)S1	REAL300018635534	0	49	0.0	-74.03	383.24	11.45	-62.58
CC(C)N1C=CN=C1C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635535	0	49	0.0	-78.15	369.00	9.80	-68.35
CC1=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=CC=C1[N+](=O)[O-]	REAL300018635536	0	48	0.0	-89.11	365.72	11.10	-78.01
CC1=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=CC=C1Br	REAL300018635537	0	46	0.0	-79.17	367.64	11.17	-68.00
COC1=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=CC=C1Cl	REAL300018635538	0	47	0.0	-82.29	373.68	9.84	-72.45
COC1=CC=CC(C)=C1C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635539	0	50	0.0	-69.89	373.27	9.85	-60.04
O=C([O-])C1CCC2(CC([NH2+]CC3=C4OC=CC4=CC=C3)C2)CC1	REAL300018635540	0	46	0.0	-73.57	355.44	10.30	-63.27
O=C([O-])C1CCC2(CC([NH2+]CC3=NN(C4=CC=CC=C4)C=C3)C2)CC1	REAL300018635541	0	50	0.0	-77.58	387.04	11.10	-66.48
O=C([O-])C1CCC2(CC([NH2+]CC3=CN=C(C(F)(F)F)S3)C2)CC1	REAL300018635542	0	42	0.0	-84.36	354.17	8.38	-75.98
CCC1=NN(C)C=C1C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635543	0	49	0.0	-78.33	372.05	9.11	-69.22
O=C([O-])C1CCC2(CC([NH2+]CC3=NN4CCCCC4=C3)C2)CC1	REAL300018635544	0	50	0.0	-74.38	372.75	9.31	-65.07
CCC1=CC=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=C1	REAL300018635545	0	49	0.0	-74.92	370.98	11.41	-63.51
COC1=NC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)S1	REAL300018635546	0	43	0.0	-78.83	345.61	5.59	-73.24
O=C([O-])C1CCC2(CC([NH2+]C3CC4=CC=C(Cl)C=C4C3)C2)CC1	REAL300018635547	0	47	0.0	-81.02	364.94	11.49	-69.53
O=C([O-])C1CCC2(CC([NH2+]CC3=CC4=C(C=N3)OCCO4)C2)CC1	REAL300018635548	0	48	0.0	-77.71	367.58	7.34	-70.37
O=C([O-])C1CCC2(CC([NH2+]CC3=CN=C4C=CC(Cl)=CN34)C2)CC1	REAL300018635549	0	46	0.0	-81.05	371.66	10.91	-70.14
CC1=CC=CN2C(C[NH2+]C3CC4(C3)CCC(C(=O)[O-])CC4)=CN=C12	REAL300018635550	0	49	0.0	-81.03	376.38	11.00	-70.03
CN1C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=CN=C1Cl	REAL300018635551	0	43	0.0	-82.66	344.42	8.85	-73.81
CN1C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=CN=C1Br	REAL300018635552	0	43	0.0	-82.51	348.71	8.87	-73.64
O=C([O-])C1CCC2(CC([NH2+]CC3=CN(C4=CC=C(F)C=C4)N=N3)C2)CC1	REAL300018635553	0	49	0.0	-85.36	387.47	9.88	-75.48
O=C([O-])C1CCC2(CC(NCC3=CN(C4=CC=C(F)C=C4)N=N3)C2)CC1	REAL300018635553	1	48	-1.0	-52.77	383.95	8.58	-44.19
O=C([O-])C1CCC2(CC([NH2+]CC3=CC(C(F)(F)F)=NN3)C2)CC1	REAL300018635554	0	43	0.0	-86.82	349.16	7.31	-79.51
O=C([O-])C1CCC2(CC([NH2+]CC3=CC4=C(F)C=CC=C4N3)C2)CC1	REAL300018635555	0	47	0.0	-81.69	366.49	9.99	-71.70
O=C([O-])C1CCC2(CC([NH2+]CC3=CC4=CC=C(F)C=C4N3)C2)CC1	REAL300018635556	0	47	0.0	-83.16	366.39	9.99	-73.17
CCOC1=CC=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=N1	REAL300018635557	0	49	0.0	-77.66	377.13	7.56	-70.10
CC1=C(Cl)C=CC=C1C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635558	0	46	0.0	-77.02	357.55	10.97	-66.05
O=C([O-])C1CCC2(CC([NH2+]CC3=CC4=CC=NC=C4S3)C2)CC1	REAL300018635559	0	45	0.0	-80.67	360.22	9.72	-70.95
CC1=CC=CC2=NC=C(C[NH2+]C3CC4(C3)CCC(C(=O)[O-])CC4)N21	REAL300018635560	0	49	0.0	-79.26	363.55	10.73	-68.53
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635561	0	55	0.0	-82.34	411.97	10.70	-71.64
C=CCCCCCC(C)[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635562	0	55	0.0	-72.09	402.29	11.98	-60.11
CC1=CC(Cl)=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=C1	REAL300018635563	0	46	0.0	-77.28	366.24	11.14	-66.14
COCC1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=C1	REAL300018635564	0	50	0.0	-77.55	381.63	9.65	-67.90
COCC(CC(C)(C)C)[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635565	0	55	0.0	-66.95	385.37	9.40	-57.55
O=C([O-])C1CCC2(CC([NH2+]CC3=CC4=CC=CC(F)=C4N=C3)C2)CC1	REAL300018635566	0	48	0.0	-86.93	375.51	10.42	-76.51
CC1=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=CC2=CC=CN=C12	REAL300018635567	0	51	0.0	-82.19	389.33	11.16	-71.03
CC(C)C1CCCC([NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C1	REAL300018635568	0	55	0.0	-73.07	369.45	11.02	-62.05
CCCOC1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=C1C	REAL300018635569	0	56	0.0	-77.23	421.08	11.76	-65.47
COC1=C(C)C=NC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=C1C	REAL300018635570	0	52	0.0	-76.13	390.68	8.79	-67.34
COC1=CC2=CC=CC=C2C=C1C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635571	0	53	0.0	-73.34	401.93	11.61	-61.73
O=C([O-])C1CCC2(CC([NH2+]C3CCCCC34CCCC4)C2)CC1	REAL300018635572	0	56	0.0	-69.91	373.25	11.46	-58.45
CS(=O)(=O)C1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)S1	REAL300018635573	0	46	0.0	-86.47	381.17	6.66	-79.81
O=C([O-])C1CCC2(CC([NH2+]CC3=C4N=CC(Br)=CN4N=C3)C2)CC1	REAL300018635574	0	45	0.0	-75.84	372.00	9.51	-66.33
CC(C)(C)C1=CC=C(C2=CC=C(C[NH2+]C3CC4(C3)CCC(C(=O)[O-])CC4)O2)C=C1	REAL300018635575	0	62	0.0	-77.70	464.51	14.19	-63.51
NC1=C(F)C=CC=C1C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635576	0	45	0.0	-77.11	344.14	8.09	-69.02
CC1CC([NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)CCN1CC1=CC=CC=C1	REAL300018635577	0	61	0.0	-73.81	424.83	10.42	-63.39
CC1CC([NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)CC[N@@H+]1CC1=CC=CC=C1	REAL300018635577	1	62	1.0	-141.71	432.70	13.41	-128.30
CC1CC([NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)CC[N@H+]1CC1=CC=CC=C1	REAL300018635577	1	62	1.0	-134.51	429.49	12.80	-121.71
CCC(C)CN(C)C1=CC=C(F)C=C1C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635578	0	63	0.0	-70.22	457.35	13.32	-56.90
CCCCCN(C)C1=CC=C(F)C=C1C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635579	0	63	0.0	-73.84	470.53	13.09	-60.75
O=C([O-])C1CCC2(CC([NH2+]CC3=CC=C(C(F)F)C=C3)C2)CC1	REAL300018635580	0	46	0.0	-79.85	358.75	10.78	-69.07
O=C([O-])C1CCC2(CC([NH2+]CC3=CC4=CC(Cl)=CN=C4O3)C2)CC1	REAL300018635581	0	45	0.0	-84.86	367.56	7.96	-76.90
O=C([O-])C1CCC2(CC([NH2+]CC3=CC=CC4=C3CCC4)C2)CC1	REAL300018635582	0	50	0.0	-75.05	372.46	11.82	-63.23
CN1C=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C([N+](=O)[O-])=N1	REAL300018635583	0	45	0.0	-82.85	356.28	9.36	-73.49
O=C([O-])C1CCC2(CC([NH2+]CC3=NC(Cl)=CS3)C2)CC1	REAL300018635584	0	39	0.0	-76.71	329.92	7.55	-69.16
O=C([O-])C1CCC2(CC(NCC3=NC(Cl)=CS3)C2)CC1	REAL300018635584	1	38	-1.0	-48.27	326.92	6.24	-42.03
COC1=NSC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=C1	REAL300018635585	0	43	0.0	-81.67	345.41	5.90	-75.77
O=C([O-])C1CCC2(CC([NH2+]CC3=CN=C4C=CC(Br)=CN34)C2)CC1	REAL300018635586	0	46	0.0	-81.09	376.22	11.02	-70.07
O=C([O-])C1CCC2(CC([NH2+]CC3=NC=CC4=CC=CC=C43)C2)CC1	REAL300018635587	0	48	0.0	-74.05	365.85	10.25	-63.80
COC1=CC=CC(Cl)=C1C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635588	0	47	0.0	-67.24	370.32	9.74	-57.50
CC1=NC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)N1C1=CC=CC=C1	REAL300018635589	0	53	0.0	-74.68	407.13	12.25	-62.43
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=C1	REAL300018635590	0	61	0.0	-79.12	461.41	14.68	-64.44
CCCN1N=C(C)C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=C1C	REAL300018635591	0	55	0.0	-78.63	413.29	10.37	-68.26
CCN(CC)C1=CC=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=C1F	REAL300018635592	0	57	0.0	-81.35	427.37	11.03	-70.32
CCOC1CC([NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C12CCCC2	REAL300018635593	0	57	0.0	-73.27	406.71	10.88	-62.39
COC1=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=C(SC)C=C1OC	REAL300018635594	0	55	0.0	-74.61	422.45	10.11	-64.50
CN(C)C1=CC=C(N2CCC([NH2+]C3CC4(C3)CCC(C(=O)[O-])CC4)CC2)C=C1	REAL300018635595	0	63	0.0	-77.71	446.45	10.64	-67.07
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635596	0	54	0.0	-84.53	401.51	12.35	-72.18
O=C([O-])C1CCC2(CC([NH2+]C3CCCC34CCCC4)C2)CC1	REAL300018635597	0	53	0.0	-70.72	361.25	11.22	-59.50
CCCC(C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2)C1=CC=CC=C1	REAL300018635598	0	55	0.0	-73.17	405.38	12.61	-60.56
CC1CC([NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)CC(C2=CC=CC=C2)C1	REAL300018635599	0	59	0.0	-75.63	413.39	12.98	-62.65
O=C([O-])C1CCC2(CC([NH2+]CC3=CN=C(C4CC4)O3)C2)CC1	REAL300018635600	0	46	0.0	-78.98	356.83	7.27	-71.71
CC(C)OC1=CC=C(F)C=C1C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635601	0	53	0.0	-73.31	402.41	10.95	-62.36
O=C([O-])C1CCC2(CC([NH2+]CC3=NC4=CC=C(F)C=C4S3)C2)CC1	REAL300018635602	0	45	0.0	-77.44	366.18	9.49	-67.95
O=C([O-])C1CCC2(CC([NH2+]CC3=CC(F)=CC=C3OC(F)F)C2)CC1	REAL300018635603	0	47	0.0	-78.33	372.39	9.68	-68.65
COC1=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=CC2=CC=CC=C21	REAL300018635604	0	53	0.0	-80.24	402.63	11.58	-68.66
CCOC1=CN=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=C1	REAL300018635605	0	49	0.0	-79.78	374.38	8.38	-71.40
CCOC1=CC(F)=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=C1	REAL300018635606	0	50	0.0	-79.46	385.87	10.27	-69.19
COC1=CC=C(C(C)C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=C1	REAL300018635607	0	53	0.0	-79.91	393.59	10.56	-69.35
CN1N=C(C2CC2)C=C1C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635608	0	50	0.0	-81.86	380.42	9.63	-72.23
O=C([O-])C1CCC2(CC([NH2+]C3CC[N@@H+]4CCCC4C3)C2)CC1	REAL300018635609	0	53	1.0	-134.99	356.20	10.20	-124.79
O=C([O-])C1CCC2(CC([NH2+]C3CC[N@H+]4CCCC4C3)C2)CC1	REAL300018635609	1	53	1.0	-130.31	369.06	10.27	-120.04
O=C([O-])C1CCC2(CC([NH2+]C3CCC4(CCCCC4)CC3)C2)CC1	REAL300018635610	0	59	0.0	-73.95	393.86	11.80	-62.15
CC([NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2)C(C)C1=CC=CC=C1	REAL300018635611	0	52	0.0	-76.08	375.66	11.52	-64.56
O=C([O-])C1CCC2(CC([NH2+]C3CC4=C(C3)C3=CC=CC=C3N4)C2)CC1	REAL300018635612	0	51	0.0	-82.45	377.31	10.89	-71.56
CC1CN(CC2=CC=CC=C2)CC1[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635613	0	58	0.0	-73.72	417.47	9.83	-63.89
COC1=CC=CC2=C(C[NH2+]C3CC4(C3)CCC(C(=O)[O-])CC4)C=CC=C12	REAL300018635614	0	53	0.0	-78.72	397.49	11.47	-67.25
O=C([O-])C1CCC2(CC([NH2+]CC3=CC=NN3CC3CC3)C2)CC1	REAL300018635615	0	50	0.0	-78.59	377.62	10.03	-68.56
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CCC(CC1=CC=C(Br)C=C1)[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635683	0	52	0.0	-74.39	400.49	12.49	-61.90
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CC(CC1=CN(C)N=C1)[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635691	0	49	0.0	-74.65	366.05	9.03	-65.62
CN1N=CC2=CC(C[NH2+]C3CC4(C3)CCC(C(=O)[O-])CC4)=CN=C21	REAL300018635692	0	48	0.0	-86.63	372.46	9.12	-77.51
CC(CCC1=CC=C(F)C=C1F)[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635693	0	52	0.0	-81.19	396.74	12.20	-68.99
CC(C)SC1=CC=CC(Cl)=C1C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635694	0	53	0.0	-66.30	417.19	12.66	-53.64
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C[N@@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635696	1	64	1.0	-131.33	447.52	13.91	-117.42
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CC(C)(C)C1=CC=CC=C1C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635721	0	55	0.0	-69.34	382.73	12.42	-56.92
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CC(CC1=CC=C(Cl)C=C1F)[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635771	0	49	0.0	-76.78	381.13	11.65	-65.13
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CC(C)N1C=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=N1	REAL300018635774	0	49	0.0	-74.09	371.22	9.06	-65.03
CC(C)(C)C1=CN=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=C1	REAL300018635775	0	54	0.0	-79.55	399.49	10.47	-69.08
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CN1C=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C(C(F)(F)F)=N1	REAL300018635778	0	46	0.0	-80.88	364.63	8.74	-72.14
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CCOC1=CC=C(Cl)C=C1C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635783	0	50	0.0	-72.29	394.82	10.77	-61.52
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COC1=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=CC=C1C(C)(C)C	REAL300018635789	0	59	0.0	-70.80	421.46	11.71	-59.09
CN1C=C(Br)N=C1C[NH2+]C1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635790	0	43	0.0	-83.07	349.51	8.83	-74.24
CN1C=C(Br)N=C1CNC1CC2(C1)CCC(C(=O)[O-])CC2	REAL300018635790	1	42	-1.0	-56.16	346.51	7.53	-48.63
COC1=CC(C)=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=N1	REAL300018635791	0	49	0.0	-80.69	370.41	7.29	-73.40
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COC1=CC=CC(C2CC([NH2+]C3CC4(C3)CCC(C(=O)[O-])CC4)C2)=C1	REAL300018635793	0	54	0.0	-80.44	400.51	11.02	-69.42
CC1=NOC(C2CC([NH2+]C3CC4(C3)CCC(C(=O)[O-])CC4)C2)=N1	REAL300018635794	0	48	0.0	-86.16	365.59	7.39	-78.77
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CC1=CC(C)=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C(C)=C1Br	REAL300018635797	0	52	0.0	-75.91	397.54	12.13	-63.78
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CCC1=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C=NN1CC	REAL300018635801	0	52	0.0	-76.27	382.34	9.73	-66.54
CC1=C(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)C(C(F)(F)F)=CO1	REAL300018635802	0	46	0.0	-76.18	367.41	9.75	-66.43
CC(F)(F)C1=CC=CC(C[NH2+]C2CC3(C2)CCC(C(=O)[O-])CC3)=C1	REAL300018635803	0	49	0.0	-77.71	381.30	11.50	-66.21
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CC1=CC(C[N@@H+]2CCCC3(C=CCO3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300018635899	0	52	0.0	-73.29	386.11	11.75	-61.54
CC1=CC(C[N@H+]2CCCC3(C=CCO3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300018635899	1	52	0.0	-71.90	386.01	11.74	-60.16
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O=C([O-])COC1=CC=C(C[N@@H+]2CCCC3(C=CCO3)CC2)C=C1	REAL300018635902	0	46	0.0	-75.37	337.00	9.27	-66.10
O=C([O-])COC1=CC=C(C[N@H+]2CCCC3(C=CCO3)CC2)C=C1	REAL300018635902	1	46	0.0	-69.09	342.00	10.20	-58.89
CC(OC1=CC=C(C[N@@H+]2CCCC3(C=CCO3)CC2)C=C1)C(=O)[O-]	REAL300018635903	0	49	0.0	-76.00	354.87	9.86	-66.14
CC(OC1=CC=C(C[N@H+]2CCCC3(C=CCO3)CC2)C=C1)C(=O)[O-]	REAL300018635903	1	49	0.0	-69.76	359.88	10.80	-58.96
COC1=C2OC(C(=O)[O-])=CC2=C(C[N@@H+]2CCCC3(C=CCO3)CC2)C=C1	REAL300018635904	0	49	0.0	-74.96	370.40	10.03	-64.93
COC1=C2OC(C(=O)[O-])=CC2=C(C[N@H+]2CCCC3(C=CCO3)CC2)C=C1	REAL300018635904	1	49	0.0	-65.72	368.98	9.88	-55.84
O=C([O-])C=CC1=CC=C(C[N@@H+]2CCCC3(C=CCO3)CC2)O1	REAL300018635905	0	43	0.0	-69.83	327.02	7.97	-61.86
O=C([O-])C=CC1=CC=C(C[N@H+]2CCCC3(C=CCO3)CC2)O1	REAL300018635905	1	43	0.0	-73.85	328.43	8.12	-65.73
O=C([O-])C1=CC=C(C[N@@H+]2CCCC3(C=CCO3)CC2)C=C1Cl	REAL300018635906	0	42	0.0	-71.26	323.44	10.31	-60.95
O=C([O-])C1=CC=C(C[N@H+]2CCCC3(C=CCO3)CC2)C=C1Cl	REAL300018635906	1	42	0.0	-76.38	318.91	9.39	-66.99
O=C([O-])C1=CC=C(C[N@@H+]2CCCC3(C=CCO3)CC2)C(C(F)(F)F)=C1	REAL300018635907	0	45	0.0	-64.26	338.04	10.63	-53.63
O=C([O-])C1=CC=C(C[N@H+]2CCCC3(C=CCO3)CC2)C(C(F)(F)F)=C1	REAL300018635907	1	45	0.0	-58.54	338.62	10.82	-47.72
O=C([O-])C1=CC=C(C[N@@H+]2CCCC3(C=CCO3)CC2)C=C1Br	REAL300018635908	0	42	0.0	-69.99	327.18	10.41	-59.58
O=C([O-])C1=CC=C(C[N@H+]2CCCC3(C=CCO3)CC2)C=C1Br	REAL300018635908	1	42	0.0	-75.01	322.64	9.49	-65.52
CCC1=C(C(=O)[O-])C=C(C[N@@H+]2CCCC3(C=CCO3)CC2)O1	REAL300018635909	0	45	0.0	-61.50	333.23	9.66	-51.84
CCC1=C(C(=O)[O-])C=C(C[N@H+]2CCCC3(C=CCO3)CC2)O1	REAL300018635909	1	45	0.0	-67.56	331.37	8.92	-58.64
O=C([O-])CN1C=C(C[N@@H+]2CCCC3(C=CCO3)CC2)C(C2=CC=CC=C2)=N1	REAL300018635910	0	52	0.0	-61.02	391.17	11.45	-49.57
O=C([O-])CN1C=C(C[N@H+]2CCCC3(C=CCO3)CC2)C(C2=CC=CC=C2)=N1	REAL300018635910	1	52	0.0	-65.92	387.18	11.33	-54.59
O=C([O-])CCC1=CC=C(C[N@@H+]2CCCC3(C=CCO3)CC2)O1	REAL300018635911	0	45	0.0	-64.53	336.47	9.84	-54.69
O=C([O-])CCC1=CC=C(C[N@H+]2CCCC3(C=CCO3)CC2)O1	REAL300018635911	1	45	0.0	-67.99	340.60	9.30	-58.69
O=C([O-])C1=CC(C[N@@H+]2CCCC3(C=CCO3)CC2)=CC=C1F	REAL300018635912	0	42	0.0	-73.96	315.49	9.94	-64.02
O=C([O-])C1=CC(C[N@H+]2CCCC3(C=CCO3)CC2)=CC=C1F	REAL300018635912	1	42	0.0	-75.90	318.77	9.27	-66.63
O=C([O-])C1=CC2=C(SC(C[N@@H+]3CCCC4(C=CCO4)CC3)=C2)S1	REAL300018635913	0	42	0.0	-72.23	339.48	10.66	-61.57
O=C([O-])C1=CC2=C(SC(C[N@H+]3CCCC4(C=CCO4)CC3)=C2)S1	REAL300018635913	1	42	0.0	-79.21	342.55	9.98	-69.23
O=C([O-])C1=C2N=CC(C[N@@H+]3CCCC4(C=CCO4)CC3)=CN2N=C1	REAL300018635914	0	44	0.0	-89.84	334.48	8.84	-81.00
O=C([O-])C1=C2N=CC(C[N@H+]3CCCC4(C=CCO4)CC3)=CN2N=C1	REAL300018635914	1	44	0.0	-96.49	336.23	8.08	-88.41
CC(OC1=CC=C(Cl)C=C1C[N@@H+]1CCCC2(C=CCO2)CC1)C(=O)[O-]	REAL300018635915	0	49	0.0	-50.51	376.13	11.46	-39.05
CC(OC1=CC=C(Cl)C=C1C[N@H+]1CCCC2(C=CCO2)CC1)C(=O)[O-]	REAL300018635915	1	49	0.0	-38.95	374.54	11.31	-27.64
O=C([O-])C1=CC(F)=C(C[N@@H+]2CCCC3(C=CCO3)CC2)C(F)=C1	REAL300018635916	0	42	0.0	-55.18	319.12	9.87	-45.31
O=C([O-])C1=CC(F)=C(C[N@H+]2CCCC3(C=CCO3)CC2)C(F)=C1	REAL300018635916	1	42	0.0	-59.72	314.90	9.00	-50.72
O=C([O-])C1=CC(F)=C(CN2CCCC3(C=CCO3)CC2)C(F)=C1	REAL300018635916	1	41	-1.0	-44.56	312.98	7.57	-36.99
O=C([O-])C1=CN2C(C[N@@H+]3CCCC4(C=CCO4)CC3)=CN=C2C=C1	REAL300018635917	0	45	0.0	-60.05	339.06	10.32	-49.73
O=C([O-])C1=CN2C(C[N@H+]3CCCC4(C=CCO4)CC3)=CN=C2C=C1	REAL300018635917	1	45	0.0	-58.56	332.94	10.13	-48.43
O=C([O-])C1=CN2C(CN3CCCC4(C=CCO4)CC3)=CN=C2C=C1	REAL300018635917	1	44	-1.0	-45.31	332.45	7.78	-37.53
CC1=CC(C(=O)[O-])=NC=C1C[N@@H+]1CCCC2(C=CCO2)CC1	REAL300018635918	0	44	0.0	-80.31	318.09	7.82	-72.49
CC1=CC(C(=O)[O-])=NC=C1C[N@H+]1CCCC2(C=CCO2)CC1	REAL300018635918	1	44	0.0	-80.73	326.27	8.06	-72.67
O=C([O-])C1=CN=C2C(C[N@@H+]3CCCC4(C=CCO4)CC3)=CC=CN12	REAL300018635919	0	45	0.0	-79.00	338.22	8.72	-70.28
O=C([O-])C1=CN=C2C(C[N@H+]3CCCC4(C=CCO4)CC3)=CC=CN12	REAL300018635919	1	45	0.0	-76.65	333.68	8.69	-67.96
O=C([O-])C1=CC=CC(C[N@@H+]2CCCC3(C=CCO3)CC2)=C1Br	REAL300018635920	0	42	0.0	-64.96	323.27	10.45	-54.51
O=C([O-])C1=CC=CC(C[N@H+]2CCCC3(C=CCO3)CC2)=C1Br	REAL300018635920	1	42	0.0	-54.87	321.68	10.30	-44.57
O=C([O-])[C@H]1C[C@H](N2C=CC(C[N@@H+]3CCCC4(C=CCO4)CC3)=N2)C1	REAL300018635921	0	49	0.0	-63.23	359.11	9.52	-53.71
O=C([O-])[C@H]1C[C@H](N2C=CC(C[N@H+]3CCCC4(C=CCO4)CC3)=N2)C1	REAL300018635921	1	49	0.0	-65.80	354.68	8.82	-56.98
O=C([O-])[C@H]1C[C@H](N2C=CC(CN3CCCC4(C=CCO4)CC3)=N2)C1	REAL300018635921	1	48	-1.0	-44.99	361.92	7.36	-37.63
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[N@@H+]2CCCC3(C=CCO3)CC2)C1	REAL300018635922	0	49	0.0	-77.89	354.99	8.88	-69.01
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[N@H+]2CCCC3(C=CCO3)CC2)C1	REAL300018635922	1	49	0.0	-69.41	358.98	9.74	-59.67
O=C([O-])C1=CC(C[N@@H+]2CCCC3(C=CCO3)CC2)=CC(C(F)(F)F)=C1	REAL300018635923	0	45	0.0	-61.04	349.94	10.93	-50.11
O=C([O-])C1=CC(C[N@H+]2CCCC3(C=CCO3)CC2)=CC(C(F)(F)F)=C1	REAL300018635923	1	45	0.0	-69.13	353.23	10.25	-58.88
O=C([O-])C1=CC=C(O)C(C[N@@H+]2CCCC3(C=CCO3)CC2)=C1	REAL300018635924	0	43	0.0	-58.05	320.37	7.38	-50.67
O=C([O-])C1=CC=C(O)C(C[N@H+]2CCCC3(C=CCO3)CC2)=C1	REAL300018635924	1	43	0.0	-59.91	319.46	7.21	-52.70
O=C([O-])C1=CC(Br)=CC(C[N@@H+]2CCCC3(C=CCO3)CC2)=C1	REAL300018635925	0	42	0.0	-60.25	332.22	10.52	-49.73
O=C([O-])C1=CC(Br)=CC(C[N@H+]2CCCC3(C=CCO3)CC2)=C1	REAL300018635925	1	42	0.0	-68.08	335.51	9.85	-58.23
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=C(C(=O)[O-])C=C1	REAL300018635926	0	46	0.0	-74.57	362.89	10.42	-64.15
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1	REAL300018635927	0	52	-1.0	-58.65	418.39	11.82	-46.83
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1	REAL300018635927	1	53	0.0	-59.63	419.04	12.92	-46.71
CC1=C(C(=O)[O-])C=C(CN[C@H](C)C2=CC=CC=C2OC(C)C)O1	REAL300018635928	0	45	-1.0	-50.73	363.81	8.38	-42.35
CC1=C(C(=O)[O-])C=C(C[NH2+][C@H](C)C2=CC=CC=C2OC(C)C)O1	REAL300018635928	1	46	0.0	-63.80	363.94	9.38	-54.42
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=C(C(=O)[O-])OC=C1	REAL300018635929	0	43	0.0	-42.37	340.64	8.68	-33.69
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=C(C(=O)[O-])OC=C1	REAL300018635929	1	42	-1.0	-51.90	340.21	7.56	-44.34
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]C1CCN(CC(=O)[O-])CC1	REAL300018635930	0	51	0.0	-61.30	375.13	7.67	-53.63
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC(C(=O)[O-])=CO1	REAL300018635931	0	42	-1.0	-50.19	345.82	7.65	-42.54
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC(C(=O)[O-])=CO1	REAL300018635931	1	43	0.0	-64.21	345.93	8.66	-55.55
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]C1CCC(C(=O)[O-])CC1	REAL300018635932	0	49	0.0	-56.81	354.04	9.96	-46.85
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CN(CC(=O)[O-])N=N1	REAL300018635933	0	44	-1.0	-48.52	359.50	6.24	-42.28
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=C(C(=O)[O-])O1	REAL300018635934	0	42	-1.0	-48.79	345.57	7.90	-40.89
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018635934	1	43	0.0	-64.05	345.67	8.91	-55.14
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=C(C(=O)[O-])O1	REAL300018635935	0	42	-1.0	-48.79	345.57	7.90	-40.89
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=C(C(=O)[O-])O1	REAL300018635935	1	43	0.0	-64.05	345.67	8.91	-55.14
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018635936	0	52	-1.0	-49.61	422.69	11.26	-38.35
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018635936	1	53	0.0	-76.86	422.82	12.26	-64.60
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018635937	0	52	-1.0	-49.61	422.69	11.26	-38.35
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018635937	1	53	0.0	-76.86	422.82	12.26	-64.60
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]C1CCC(C(=O)[O-])CC1	REAL300018635938	0	49	0.0	-56.81	354.04	9.96	-46.85
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=CC(C(=O)[O-])=C1	REAL300018635939	0	46	0.0	-67.72	362.89	10.41	-57.31
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=CC(C(=O)[O-])=C1	REAL300018635939	1	45	-1.0	-51.33	362.21	9.30	-42.03
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC(C(=O)[O-])=NN1	REAL300018635940	0	42	-1.0	-54.35	344.18	5.85	-48.50
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC(C(=O)[O-])=NN1	REAL300018635940	1	43	0.0	-72.97	344.27	6.85	-66.12
CC1=CC(C[NH2+][C@H](C)C2=CC=CC=C2OC(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300018635941	0	56	0.0	-76.86	438.04	12.24	-64.62
CC(C)OC1=CC=CC=C1[C@@H](C)NC1CC[NH+](CCCC(=O)[O-])CC1	REAL300018635942	0	57	0.0	-55.06	421.37	10.21	-44.85
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]C1CC[NH+](CCCC(=O)[O-])CC1	REAL300018635942	1	58	1.0	-113.10	419.85	11.16	-101.94
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=C(OCC(=O)[O-])C=C1	REAL300018635943	0	50	0.0	-73.08	393.95	10.70	-62.38
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=C(OCC(=O)[O-])C=C1	REAL300018635943	1	49	-1.0	-47.74	393.80	9.69	-38.05
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=C(OCC(=O)[O-])C=C1	REAL300018635944	0	50	0.0	-73.08	393.95	10.70	-62.38
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=C(OCC(=O)[O-])C=C1	REAL300018635944	1	49	-1.0	-47.74	393.80	9.69	-38.05
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CSC(C(=O)[O-])=C1	REAL300018635945	0	43	0.0	-64.88	353.40	9.47	-55.41
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CSC(C(=O)[O-])=C1	REAL300018635945	1	42	-1.0	-51.35	353.30	8.46	-42.89
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]C1CCC(CC(=O)[O-])CC1	REAL300018635946	0	52	0.0	-61.84	378.88	10.40	-51.44
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC(C(=O)[O-])=NO1	REAL300018635947	0	41	-1.0	-49.54	339.42	6.86	-42.68
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC(C(=O)[O-])=NO1	REAL300018635947	1	42	0.0	-70.22	340.09	7.95	-62.27
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=CC(C(=O)[O-])=N1	REAL300018635948	0	44	-1.0	-53.12	358.58	7.58	-45.54
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=CC(C(=O)[O-])=N1	REAL300018635948	1	45	0.0	-63.94	358.70	8.57	-55.37
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC(C(=O)[O-])=NO1	REAL300018635949	0	41	-1.0	-49.54	339.42	6.86	-42.68
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC(C(=O)[O-])=NO1	REAL300018635949	1	42	0.0	-70.22	340.09	7.95	-62.27
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=C(OC(C)C(=O)[O-])C=C1	REAL300018635950	0	53	0.0	-74.22	411.84	11.30	-62.92
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=C(OC(C)C(=O)[O-])C=C1	REAL300018635950	1	52	-1.0	-48.57	411.71	10.29	-38.28
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]C1CCC(C(=O)[O-])C(C)C1	REAL300018635951	0	52	0.0	-64.08	377.95	10.30	-53.78
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=C(C=CC(=O)[O-])O1	REAL300018635952	0	46	-1.0	-52.91	380.06	7.50	-45.41
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=C(C=CC(=O)[O-])O1	REAL300018635952	1	47	0.0	-75.37	380.16	8.51	-66.86
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]C1CCCC(C(F)(F)C(=O)[O-])C1	REAL300018635953	0	52	0.0	-61.21	391.33	10.42	-50.79
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]C1CCC(C(F)(F)C(=O)[O-])C1	REAL300018635954	0	49	0.0	-60.62	376.15	10.17	-50.45
CC1=C(C[NH2+][C@H](C)C2=CC=CC=C2OC(C)C)C=C(C(=O)[O-])O1	REAL300018635955	0	46	0.0	-67.43	364.67	9.55	-57.88
CC1=C(CN[C@H](C)C2=CC=CC=C2OC(C)C)C=C(C(=O)[O-])O1	REAL300018635955	1	45	-1.0	-51.35	364.27	8.46	-42.89
CC1=C(C(=O)[O-])OC(CN[C@H](C)C2=CC=CC=C2OC(C)C)=C1	REAL300018635956	0	45	-1.0	-49.60	363.54	8.50	-41.10
CC1=C(C(=O)[O-])OC(C[NH2+][C@H](C)C2=CC=CC=C2OC(C)C)=C1	REAL300018635956	1	46	0.0	-64.09	363.66	9.50	-54.59
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300018635957	0	46	0.0	-73.84	375.37	10.81	-63.03
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300018635957	1	45	-1.0	-49.05	375.27	9.80	-39.25
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]C(C)CC(C)(C)CC(=O)[O-]	REAL300018635958	0	54	0.0	-63.07	379.12	9.95	-53.12
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]C1CCC(CC(=O)[O-])C1C	REAL300018635959	0	52	0.0	-62.87	383.06	10.32	-52.55
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CN(C)N=C1C(=O)[O-]	REAL300018635960	0	46	0.0	-51.51	362.83	8.25	-43.26
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CN(C)N=C1C(=O)[O-]	REAL300018635960	1	45	-1.0	-59.10	362.51	7.13	-51.97
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=C(C(=O)[O-])C(Br)=C1	REAL300018635961	0	46	0.0	-72.45	379.11	10.90	-61.55
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=C(C(=O)[O-])C(Br)=C1	REAL300018635961	1	45	-1.0	-48.10	379.00	9.89	-38.21
CCC1=C(C(=O)[O-])C=C(CN[C@H](C)C2=CC=CC=C2OC(C)C)O1	REAL300018635962	0	48	-1.0	-50.19	384.74	9.05	-41.14
CCC1=C(C(=O)[O-])C=C(C[NH2+][C@H](C)C2=CC=CC=C2OC(C)C)O1	REAL300018635962	1	49	0.0	-64.17	385.42	10.16	-54.01
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]C1CCCC(CCCC(=O)[O-])C1	REAL300018635963	0	58	0.0	-65.62	417.10	12.25	-53.37
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]C(C)CCCC(C)(C)C(=O)[O-]	REAL300018635964	0	57	0.0	-65.40	413.60	11.15	-54.25
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=C(C(=O)[O-])C=N1	REAL300018635965	0	44	-1.0	-46.42	357.90	7.57	-38.85
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=C(C(=O)[O-])C=N1	REAL300018635965	1	45	0.0	-65.00	358.02	8.57	-56.43
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]C1CC(C(=O)[O-])(C2=CC=CC=C2)C1	REAL300018635966	0	53	0.0	-52.03	399.37	11.81	-40.22
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC(C(=O)[O-])=NN1C	REAL300018635967	0	45	-1.0	-57.98	364.61	7.08	-50.90
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC(C(=O)[O-])=NN1C	REAL300018635967	1	46	0.0	-76.54	364.72	8.08	-68.46
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=C(CCC(=O)[O-])O1	REAL300018635968	0	48	-1.0	-45.16	387.55	9.29	-35.87
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=C(CCC(=O)[O-])O1	REAL300018635968	1	49	0.0	-64.88	387.67	10.29	-54.59
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=C(F)C(C(=O)[O-])=C1	REAL300018635969	0	46	0.0	-72.17	367.42	10.44	-61.73
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=C(F)C(C(=O)[O-])=C1	REAL300018635969	1	45	-1.0	-52.53	367.32	9.43	-43.10
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]C1CC(CCC(=O)[O-])C1	REAL300018635970	0	49	0.0	-62.26	371.43	10.15	-52.11
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC2=C(S1)SC(C(=O)[O-])=C2	REAL300018635971	0	46	0.0	-75.88	391.13	11.10	-64.78
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CN2N=CC(C(=O)[O-])=C2N=C1	REAL300018635972	0	47	-1.0	-60.95	385.56	8.37	-52.58
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CN2N=CC(C(=O)[O-])=C2N=C1	REAL300018635972	1	48	0.0	-92.62	385.65	9.38	-83.24
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=C(C(=O)[O-])N=C1	REAL300018635973	0	45	0.0	-77.13	358.56	8.63	-68.50
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=C(C(=O)[O-])N=C1	REAL300018635973	1	44	-1.0	-52.66	357.94	7.52	-45.14
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CN=C2C=CC(C(=O)[O-])=CN12	REAL300018635974	0	49	0.0	-57.43	389.74	10.83	-46.60
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CN=C2C=CC(C(=O)[O-])=CN12	REAL300018635974	1	48	-1.0	-44.04	389.59	9.84	-34.20
CC1=CC(C(=O)[O-])=NC=C1C[NH2+][C@H](C)C1=CC=CC=C1OC(C)C	REAL300018635975	0	48	0.0	-76.45	373.80	9.24	-67.21
CC1=CC(C(=O)[O-])=NC=C1CN[C@H](C)C1=CC=CC=C1OC(C)C	REAL300018635975	1	47	-1.0	-53.37	373.32	8.12	-45.25
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]C[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300018635976	0	49	0.0	-67.50	367.45	10.07	-57.43
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=CN2C(C(=O)[O-])=CN=C12	REAL300018635977	0	49	0.0	-71.59	387.60	10.69	-60.90
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=CN2C(C(=O)[O-])=CN=C12	REAL300018635977	1	48	-1.0	-55.18	386.96	9.58	-45.60
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=CC(C(=O)[O-])=C1Br	REAL300018635978	0	45	-1.0	-51.54	376.14	9.77	-41.77
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=CC(C(=O)[O-])=C1Br	REAL300018635978	1	46	0.0	-61.33	374.08	10.84	-50.49
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=NN([C@H]2C[C@H](C(=O)[O-])C2)C=C1	REAL300018635979	0	52	-1.0	-45.60	409.33	9.00	-36.60
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1	REAL300018635980	0	53	0.0	-74.15	409.95	10.30	-63.85
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1	REAL300018635980	1	52	-1.0	-51.01	409.34	9.22	-41.79
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018635981	0	49	0.0	-65.02	401.56	11.40	-53.62
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018635981	1	48	-1.0	-46.14	401.27	10.31	-35.83
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC(C(=O)[O-])=CC=C1O	REAL300018635982	0	47	0.0	-65.17	370.46	7.81	-57.36
CC(C)OC1=CC=CC=C1[C@@H](C)[NH2+]CC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300018635983	0	46	0.0	-63.74	384.16	11.03	-52.71
CC(C)OC1=CC=CC=C1[C@@H](C)NCC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300018635983	1	45	-1.0	-47.92	383.48	9.90	-38.02
CC(C)C1COCC[N@H+](CC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)C1	REAL300018635984	0	50	0.0	-59.39	375.07	11.54	-47.85
CC(C)C1COCC[N@@H+](CC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)C1	REAL300018635984	1	50	0.0	-58.13	371.83	11.81	-46.32
CC(C)C1COCC[N@H+](CC2=CC=CC=C2OCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300018635985	0	57	0.0	-65.08	426.02	12.65	-52.43
CC(C)C1COCC[N@@H+](CC2=CC=CC=C2OCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300018635985	1	57	0.0	-67.40	424.14	12.15	-55.25
CC(C)C1COCC[N@H+](CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018635986	0	50	0.0	-76.10	378.82	10.94	-65.16
CC(C)C1COCC[N@@H+](CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018635986	1	50	0.0	-76.14	375.87	11.15	-64.99
CC(C)C1COCC[N@H+](CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018635987	0	50	0.0	-76.10	378.82	10.94	-65.16
CC(C)C1COCC[N@@H+](CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)C1	REAL300018635987	1	50	0.0	-76.14	375.87	11.15	-64.99
CC(C)C1COCC[N@H+](CC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])C1	REAL300018635988	0	50	0.0	-57.70	374.22	10.02	-47.68
CC(C)C1COCC[N@@H+](CC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])C1	REAL300018635988	1	50	0.0	-56.52	373.82	10.20	-46.32
CC1=CC(C[N@H+]2CCOCC(C(C)C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300018635989	0	53	0.0	-74.52	392.53	10.77	-63.75
CC1=CC(C[N@@H+]2CCOCC(C(C)C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300018635989	1	53	0.0	-75.66	390.12	11.07	-64.59
CC1=NN(CCC(=O)[O-])C(C)=C1C[N@H+]1CCOCC(C(C)C)C1	REAL300018635990	0	52	0.0	-66.03	376.35	8.40	-57.63
CC1=NN(CCC(=O)[O-])C(C)=C1C[N@@H+]1CCOCC(C(C)C)C1	REAL300018635990	1	52	0.0	-65.86	376.51	8.84	-57.02
CC(C)C1COCC[N@H+](CC2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300018635991	0	47	0.0	-71.66	346.95	9.09	-62.57
CC(C)C1COCC[N@@H+](CC2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300018635991	1	47	0.0	-71.79	346.07	9.53	-62.26
CC(C)C1COCC[N@H+](CC2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300018635992	0	47	0.0	-71.66	346.95	9.09	-62.57
CC(C)C1COCC[N@@H+](CC2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300018635992	1	47	0.0	-71.79	346.07	9.53	-62.26
CC(C)C1COCC[N@H+](CC2=CC=C(OC(C)C(=O)[O-])C=C2)C1	REAL300018635993	0	50	0.0	-72.16	364.82	9.69	-62.47
CC(C)C1COCC[N@@H+](CC2=CC=C(OC(C)C(=O)[O-])C=C2)C1	REAL300018635993	1	50	0.0	-72.27	364.68	10.18	-62.09
COC1=C2OC(C(=O)[O-])=CC2=C(C[N@@H+]2CCOCC(C(C)C)C2)C=C1	REAL300018635994	0	50	0.0	-71.57	376.20	9.35	-62.22
COC1=C2OC(C(=O)[O-])=CC2=C(C[N@H+]2CCOCC(C(C)C)C2)C=C1	REAL300018635994	1	50	0.0	-69.78	376.94	8.97	-60.81
CC(C)C1COCC[N@H+](CC2=CC=C(C(=O)[O-])C(Cl)=C2)C1	REAL300018635995	0	43	0.0	-72.82	328.41	9.21	-63.61
CC(C)C1COCC[N@@H+](CC2=CC=C(C(=O)[O-])C(Cl)=C2)C1	REAL300018635995	1	43	0.0	-74.20	325.73	9.04	-65.16
CC(C)C1COCC[N@H+](CC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)C1	REAL300018635996	0	46	0.0	-62.67	343.43	10.22	-52.45
CC(C)C1COCC[N@@H+](CC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)C1	REAL300018635996	1	46	0.0	-67.18	341.17	9.44	-57.74
CC(C)C1COCCN(CC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)C1	REAL300018635996	1	45	-1.0	-46.00	347.72	9.37	-36.63
CC(C)C1COCC[N@H+](CC2=CC=C(C(=O)[O-])C(Br)=C2)C1	REAL300018635997	0	43	0.0	-71.47	332.14	9.30	-62.17
CC(C)C1COCC[N@@H+](CC2=CC=C(C(=O)[O-])C(Br)=C2)C1	REAL300018635997	1	43	0.0	-72.81	329.46	9.14	-63.67
CC(C)C1COCCN(CC2=CC=C(C(=O)[O-])C(Br)=C2)C1	REAL300018635997	1	42	-1.0	-46.84	332.15	7.88	-38.96
CC(C)C1COCC[N@H+](CC2=CN(CC(=O)[O-])N=C2C2=CC=CC=C2)C1	REAL300018635998	0	53	0.0	-67.09	391.85	10.32	-56.77
CC(C)C1COCC[N@@H+](CC2=CN(CC(=O)[O-])N=C2C2=CC=CC=C2)C1	REAL300018635998	1	53	0.0	-66.05	398.09	10.55	-55.50
CC(C)C1COCC[N@H+](CC2=CC3=C(S2)SC(C(=O)[O-])=C3)C1	REAL300018635999	0	43	0.0	-74.91	343.82	9.95	-64.96
CC(C)C1COCC[N@@H+](CC2=CC3=C(S2)SC(C(=O)[O-])=C3)C1	REAL300018635999	1	43	0.0	-76.34	341.79	9.36	-66.98
CC(C)C1COCC[N@H+](CC2=CN3N=CC(C(=O)[O-])=C3N=C2)C1	REAL300018636000	0	45	0.0	-90.96	338.01	7.68	-83.28
CC(C)C1COCC[N@@H+](CC2=CN3N=CC(C(=O)[O-])=C3N=C2)C1	REAL300018636000	1	45	0.0	-93.42	336.73	7.55	-85.87
CC(C)C1COCCN(CC2=CN3N=CC(C(=O)[O-])=C3N=C2)C1	REAL300018636000	1	44	-1.0	-60.31	338.00	6.27	-54.04
O=C([O-])C1(C[NH2+]CC2=CC(Cl)=CC=C2[N+](=O)[O-])CC2(CCC2)C1	REAL300018642132	0	42	0.0	-36.24	344.74	10.71	-25.53
CC1(C)CC([NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)CC(C)(C)C1	REAL300018642133	0	55	0.0	-34.18	378.23	10.90	-23.28
O=C([O-])C1(C[NH2+]C2CCC3=CC(Br)=CC=C3C2)CC2(CCC2)C1	REAL300018642134	0	47	0.0	-45.22	368.04	11.65	-33.57
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642135	0	53	0.0	-38.04	397.32	11.78	-26.26
COC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(Cl)=C1OC	REAL300018642136	0	48	0.0	-42.05	382.98	9.30	-32.75
O=C([O-])C1(C[NH2+]CC2=CC=C(C3=CC=CS3)C=C2)CC2(CCC2)C1	REAL300018642137	0	47	0.0	-41.88	375.58	12.23	-29.65
O=C([O-])C1(C[NH2+]CC2=CC3=CC=CC=C3S2)CC2(CCC2)C1	REAL300018642138	0	43	0.0	-43.38	345.60	11.16	-32.22
CC(C)OC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642139	0	50	0.0	-42.26	377.50	10.46	-31.80
CCCCCCCOC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642140	0	62	0.0	-41.30	467.06	13.76	-27.54
CC(C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018642141	0	61	0.0	-46.10	441.35	13.91	-32.19
O=C([O-])C1(C[NH2+]CC2=CSC([N+](=O)[O-])=C2)CC2(CCC2)C1	REAL300018642142	0	39	0.0	-48.41	328.50	9.41	-39.00
O=C([O-])C1(C[NH2+]CC2=CC=CC=C2N2CCOCC2)CC2(CCC2)C1	REAL300018642143	0	53	0.0	-35.90	393.99	9.19	-26.71
CC(C)CC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642144	0	52	0.0	-39.00	389.41	12.30	-26.70
CC1=CC=C(C2=CC=CC(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)=C2)C=C1	REAL300018642145	0	53	0.0	-41.98	404.06	13.69	-28.29
COC1=CC=C(Br)C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642146	0	44	0.0	-38.60	353.33	9.48	-29.12
COC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1[N+](=O)[O-]	REAL300018642147	0	46	0.0	-50.23	363.74	10.35	-39.88
O=C([O-])C1(C[NH2+]CC2=CC(Cl)=CC(Cl)=C2)CC2(CCC2)C1	REAL300018642148	0	40	0.0	-43.08	341.68	10.62	-32.46
CC1=CC=CC=C1C1=CC=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642149	0	53	0.0	-41.94	404.51	13.69	-28.25
O=C([O-])C1(C[NH2+]CC2=CC=CC(OC(F)F)=C2)CC2(CCC2)C1	REAL300018642150	0	44	0.0	-45.00	347.47	9.21	-35.79
O=C([O-])C1(C[NH2+]CC2=CNN=C2C2=CC=C(C(F)(F)F)C=C2)CC2(CCC2)C1	REAL300018642151	0	50	0.0	-55.17	404.83	10.36	-44.81
CCOC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1OCC	REAL300018642152	0	54	0.0	-45.51	410.67	10.65	-34.86
O=C([O-])C1(C[NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)CC2(CCC2)C1	REAL300018642153	0	43	0.0	-45.12	360.11	11.04	-34.08
O=C([O-])C1(C[NH2+]CC2=CC=C(F)C=C2Br)CC2(CCC2)C1	REAL300018642154	0	40	0.0	-38.96	333.62	10.27	-28.69
O=C([O-])C1(C[NH2+]CC2=CC=C3OC(F)(F)OC3=C2)CC2(CCC2)C1	REAL300018642155	0	43	0.0	-50.23	348.08	8.71	-41.52
O=C([O-])C1(C[NH2+]CC2=CC=NC3=CC=CC=C23)CC2(CCC2)C1	REAL300018642156	0	45	0.0	-49.95	345.27	9.86	-40.09
O=C([O-])C1(C[NH2+]CC2=CC=CC(OC(F)(F)F)=C2)CC2(CCC2)C1	REAL300018642157	0	44	0.0	-44.67	354.21	9.42	-35.25
CS(=O)(=O)C1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642158	0	46	0.0	-51.97	368.90	7.15	-44.82
COC1=CC=CC=C1C1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642159	0	54	0.0	-43.06	416.45	12.68	-30.38
CC(CCOCC1=CC=CC=C1)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642160	0	53	0.0	-43.64	399.21	10.95	-32.69
O=C([O-])C1(C[NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)CC2(CCC2)C1	REAL300018642161	0	47	0.0	-46.69	369.48	11.84	-34.85
O=C([O-])C1(C[NH2+]CC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)CC2(CCC2)C1	REAL300018642162	0	50	0.0	-42.57	399.15	13.56	-29.01
O=C([O-])C1(C[NH2+]CC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)CC2(CCC2)C1	REAL300018642163	0	50	0.0	-42.31	399.39	13.54	-28.77
O=C([O-])C1(C[NH2+]CC2=CC=C(C3=CC=CC(C(F)(F)F)=C3)O2)CC2(CCC2)C1	REAL300018642164	0	50	0.0	-47.29	407.50	12.52	-34.77
COC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C2=CC=CC=C12	REAL300018642165	0	50	0.0	-46.38	378.17	11.07	-35.31
CN1C2=CC=CC=C2N=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642166	0	46	0.0	-49.99	355.70	9.98	-40.01
O=C([O-])C1(C[NH2+]CC2=CC=C3OCCC3=C2)CC2(CCC2)C1	REAL300018642167	0	45	0.0	-43.26	344.10	9.45	-33.81
O=C([O-])C1(C[NH2+]CC2=CSC(Br)=C2)CC2(CCC2)C1	REAL300018642168	0	37	0.0	-42.67	320.10	9.29	-33.38
COC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1OCC1=CC=CN=C1	REAL300018642169	0	57	0.0	-49.32	443.56	11.00	-38.32
O=C([O-])C1(C[NH2+]CC2=CC=CC=C2OCC2=CC=NC=C2)CC2(CCC2)C1	REAL300018642170	0	53	0.0	-38.05	415.67	11.25	-26.80
COC1=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C(C2=CC=CC=C2)C=C1OC	REAL300018642171	0	58	0.0	-46.38	442.21	12.27	-34.11
O=C([O-])C1(C[NH2+]CC2=CC=CC=C2OCC2=CC=CN=C2)CC2(CCC2)C1	REAL300018642172	0	53	0.0	-37.41	415.68	11.22	-26.19
O=C([O-])C1(C[NH2+]CC2=CC=C(N3CCCC3)N=C2)CC2(CCC2)C1	REAL300018642173	0	51	0.0	-45.36	382.14	9.52	-35.84
CS(=O)(=O)NC1=CC=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642174	0	48	0.0	-50.42	381.83	6.35	-44.07
O=C([O-])C1(C[NH2+]CC2=CC=CC3=C2OC(F)(F)O3)CC2(CCC2)C1	REAL300018642175	0	43	0.0	-39.36	347.78	8.71	-30.65
CC1(C)CCC2=CC(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)=CC=C2O1	REAL300018642176	0	54	0.0	-41.25	399.04	11.43	-29.82
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642177	0	55	0.0	-38.57	385.72	12.39	-26.18
CN(C)C1=CC=CC=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642178	0	48	0.0	-35.84	362.04	9.71	-26.13
O=C([O-])C1(C[NH2+]CC2=CC=CC(C3=CC=CN=C3)=C2)CC2(CCC2)C1	REAL300018642179	0	49	0.0	-44.64	377.68	11.25	-33.39
O=C([O-])C1(C[NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)CC2(CCC2)C1	REAL300018642180	0	49	0.0	-44.97	377.63	11.27	-33.70
C[NH+]1CCN(C2=CC=C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300018642181	0	58	1.0	-72.76	420.32	10.70	-62.06
CN1CCN(C2=CC=C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300018642181	1	57	0.0	-40.92	417.43	8.32	-32.60
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642182	0	56	0.0	-40.02	412.43	7.17	-32.85
O=C([O-])C1(C[NH2+]CC2=CC=C(OC3=CN=CC=N3)C=C2)CC2(CCC2)C1	REAL300018642183	0	49	0.0	-46.28	389.54	8.11	-38.17
O=C([O-])C1(C[NH2+]C2CCN(C3=CN=CC=N3)CC2)CC2(CCC2)C1	REAL300018642184	0	50	0.0	-41.28	368.34	7.44	-33.84
O=C([O-])C1(C[NH2+]C2CCN(CC3=CC=C(Cl)C=C3)CC2)CC2(CCC2)C1	REAL300018642185	0	55	0.0	-36.09	417.23	10.69	-25.40
O=C([O-])C1(C[NH2+]C2CCN(CC3=CC=CC=C3Cl)CC2)CC2(CCC2)C1	REAL300018642186	0	55	0.0	-41.07	416.07	10.56	-30.51
O=C([O-])C1(C[NH2+]C2CCN(CC3=CC=CC=N3)CC2)CC2(CCC2)C1	REAL300018642187	0	54	0.0	-42.77	395.32	8.04	-34.73
O=C([O-])C1(C[NH2+]CC2=CN(C3=CC=C(F)C=C3)N=C2)CC2(CCC2)C1	REAL300018642188	0	47	0.0	-45.17	373.46	10.89	-34.28
CC1=NN(C2=CC=C(Cl)C=C2)C(C)=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642189	0	53	0.0	-46.41	422.33	12.25	-34.16
O=C([O-])C1(C[NH2+]CC2=CN(C3=CC=C(Cl)C=C3)N=C2)CC2(CCC2)C1	REAL300018642190	0	47	0.0	-44.78	383.77	11.35	-33.43
CC1=NN(C2=CC=C(F)C=C2F)C(C)=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642191	0	53	0.0	-49.05	418.14	11.94	-37.11
CC(C)(C)N1C=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=N1	REAL300018642192	0	49	0.0	-41.16	370.97	9.43	-31.73
CC1=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=CC(C)=C1OCC1=CC=CC=N1	REAL300018642193	0	59	0.0	-44.30	454.04	12.71	-31.59
C[NH+]1CCN(C2=CC=CC(Cl)=C2C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300018642194	0	58	1.0	-64.58	436.97	11.79	-52.79
CN1CCN(C2=CC=CC(Cl)=C2C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300018642194	1	57	0.0	-33.28	434.18	9.42	-23.86
CN(C1=CC=CC=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1)C1CC[NH+](C)CC1	REAL300018642195	0	64	1.0	-84.13	459.06	12.63	-71.50
O=C([O-])C1(C[NH2+]CC2=CC=C(OCC(F)(F)F)C=C2)CC2(CCC2)C1	REAL300018642196	0	47	0.0	-43.46	379.14	10.31	-33.15
O=C([O-])C1(C[NH2+]CC2=CC=C(OCC[NH+]3CCCC3)C=C2)CC2(CCC2)C1	REAL300018642197	0	60	1.0	-72.15	441.73	12.41	-59.74
O=C([O-])C1(C[NH2+]CC2=CC(Cl)=CC=C2OC(F)F)CC2(CCC2)C1	REAL300018642198	0	44	0.0	-41.09	363.07	9.76	-31.33
O=C([O-])C1(C[NH2+]CC2=CC=C(C3=CC=CC(Cl)=C3)S2)CC2(CCC2)C1	REAL300018642199	0	47	0.0	-43.77	393.02	12.90	-30.87
O=C([O-])C1(C[NH2+]CC2=CNN=C2C2=CC=C3OCOC3=C2)CC2(CCC2)C1	REAL300018642200	0	50	0.0	-57.63	393.32	8.19	-49.44
COC1=CC=CC(C2=NNC=C2C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642201	0	51	0.0	-51.65	394.10	8.78	-42.87
COC1=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=CC=C1OCC(F)(F)F	REAL300018642202	0	51	0.0	-48.85	408.39	10.19	-38.66
O=C([O-])C1(C[NH2+]CC2=CN=C(N3CCCC3)N=C2)CC2(CCC2)C1	REAL300018642203	0	50	0.0	-52.53	377.40	9.40	-43.13
O=C([O-])C1(C[NH2+]CC2=CC=C(OCC3=CC=NC=C3)C=C2)CC2(CCC2)C1	REAL300018642204	0	53	0.0	-44.32	414.36	11.12	-33.20
O=C([O-])C1(C[NH2+]CC2=CC=CC(OCC3=CC=CC=N3)=C2)CC2(CCC2)C1	REAL300018642205	0	53	0.0	-42.60	412.48	11.20	-31.40
C[NH+](C)CCOC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642206	0	56	1.0	-73.22	416.45	11.29	-61.93
CC(C)C1=NN(C)C=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642207	0	49	0.0	-42.19	373.66	9.25	-32.94
O=C([O-])C1(C[NH2+]CC2=CC(Br)=C3OCCOC3=C2)CC2(CCC2)C1	REAL300018642208	0	46	0.0	-45.13	373.06	9.43	-35.70
O=C([O-])C1(C[NH2+]CC2=CC=C(N3C=CC(C(F)(F)F)=N3)C=C2)CC2(CCC2)C1	REAL300018642209	0	50	0.0	-46.91	407.73	11.78	-35.13
COCCOC1=CC=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642210	0	51	0.0	-40.70	393.20	9.12	-31.58
COC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1Cl	REAL300018642211	0	44	0.0	-46.25	353.75	9.46	-36.79
O=C([O-])C1(C[NH2+]CC2=CC3=CC(Br)=CC=C3OC2)CC2(CCC2)C1	REAL300018642212	0	46	0.0	-43.68	375.77	10.73	-32.95
O=C([O-])C1(C[NH2+]CC2=CC3=CC(Cl)=CC(Cl)=C3OC2)CC2(CCC2)C1	REAL300018642213	0	46	0.0	-46.29	387.34	11.16	-35.13
O=C([O-])C1(C[NH2+]CC2=CSC(C3=CC=CC=N3)=N2)CC2(CCC2)C1	REAL300018642214	0	45	0.0	-49.60	368.47	8.54	-41.06
O=C([O-])C1(C[NH2+]CC2=CC3=C(C=C2[N+](=O)[O-])OCCO3)CC2(CCC2)C1	REAL300018642215	0	48	0.0	-41.30	372.65	9.25	-32.05
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642216	0	52	0.0	-48.64	389.83	11.18	-37.46
COC1=NC=C(Br)C=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642217	0	43	0.0	-41.91	355.95	6.96	-34.95
O=C([O-])C1(C[NH2+]CC2=CC=C(Br)C=N2)CC2(CCC2)C1	REAL300018642218	0	39	0.0	-45.41	324.50	8.40	-37.01
O=C([O-])C1(C[NH2+]CC2=CN=C(N3CCOCC3)S2)CC2(CCC2)C1	REAL300018642219	0	49	0.0	-47.53	382.51	6.91	-40.62
O=C([O-])C1(C[NH2+]CC2=CC=CC3=NC=CC=C23)CC2(CCC2)C1	REAL300018642220	0	45	0.0	-49.69	344.95	9.84	-39.85
O=C([O-])C1(C[NH2+]CC2=CC=CC(OCC(F)(F)F)=C2)CC2(CCC2)C1	REAL300018642221	0	47	0.0	-45.03	379.15	10.31	-34.72
O=C([O-])C1(C[NH2+]CC2=CC=CC3=C2OCCO3)CC2(CCC2)C1	REAL300018642222	0	46	0.0	-38.11	351.13	8.83	-29.28
O=C([O-])C1(C[NH2+]CC2=CC=CC3=C2OCCCO3)CC2(CCC2)C1	REAL300018642223	0	49	0.0	-37.03	368.27	9.63	-27.40
O=C([O-])C1(C[NH2+]C2CC(C3=CC=CC(Cl)=C3)C2)CC2(CCC2)C1	REAL300018642224	0	47	0.0	-44.54	368.86	11.82	-32.72
O=C([O-])C1(C[NH2+]C2CC(C3=CC=CC(Br)=C3)C2)CC2(CCC2)C1	REAL300018642225	0	47	0.0	-44.46	373.42	11.93	-32.53
O=C([O-])C1(C[NH2+]C2CC(C3=CC=CC=C3Cl)C2)CC2(CCC2)C1	REAL300018642226	0	47	0.0	-37.45	365.91	11.79	-25.66
O=C([O-])C1(C[NH2+]CC2=CN=C(C3=CC=CC=C3)N=C2)CC2(CCC2)C1	REAL300018642227	0	48	0.0	-47.95	377.61	10.89	-37.06
O=C([O-])C1(C[NH2+]CC2=CN=C(N3CCOCC3)N=C2)CC2(CCC2)C1	REAL300018642228	0	51	0.0	-47.94	386.60	7.99	-39.95
CCCN1C2=CC=CC=C2N=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642229	0	52	0.0	-40.14	399.01	11.64	-28.50
CCCOC1=CC=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642230	0	50	0.0	-39.39	381.07	10.64	-28.75
C#CCCOC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642231	0	49	0.0	-42.56	386.85	11.16	-31.40
O=C([O-])C1(C[NH2+]CC2=CC(C3=CC=CC=C3)=CS2)CC2(CCC2)C1	REAL300018642232	0	47	0.0	-42.00	374.26	12.20	-29.80
O=C([O-])C1(C[NH2+]CC2=CC=C(F)C(C3=CC=CS3)=C2)CC2(CCC2)C1	REAL300018642233	0	47	0.0	-43.11	385.15	12.39	-30.72
CC1=C2C=C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)C=NC2=NN1	REAL300018642234	0	45	0.0	-57.20	351.28	8.14	-49.06
O=C([O-])C1(C[NH2+]CC2=CC=CC(OC3CCCC3)=C2)CC2(CCC2)C1	REAL300018642235	0	54	0.0	-42.36	402.31	11.82	-30.54
O=C([O-])C1(C[NH2+]CC2=CC=CC=C2N2C=NC=N2)CC2(CCC2)C1	REAL300018642236	0	46	0.0	-34.95	352.90	12.68	-22.27
CN1C=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C2=CC=CN=C2)=N1	REAL300018642237	0	49	0.0	-50.22	385.12	9.05	-41.17
CN1C=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C2=CC=NC=C2)=N1	REAL300018642238	0	49	0.0	-56.20	384.14	8.93	-47.27
CN(C)C1=NC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)S1	REAL300018642239	0	44	0.0	-45.68	350.17	8.59	-37.09
CC(C)OC1=CC=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642240	0	50	0.0	-42.45	377.51	10.46	-31.99
CN1C=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C2=CC3=CC=CC=C3O2)=N1	REAL300018642241	0	53	0.0	-39.19	417.10	11.64	-27.55
CC1=CC=C(C2=NC(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)=CS2)C=C1	REAL300018642242	0	49	0.0	-44.31	394.46	11.08	-33.23
CC(C)C1=NC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=CS1	REAL300018642243	0	45	0.0	-42.34	355.98	8.65	-33.69
O=C([O-])C1(C[NH2+]CC2=CSC(C3CC3)=N2)CC2(CCC2)C1	REAL300018642244	0	43	0.0	-42.49	344.90	8.84	-33.65
O=C([O-])C1(C[NH2+]CC2=CC=CC(OCC3=CC=CC=C3F)=C2)CC2(CCC2)C1	REAL300018642245	0	54	0.0	-43.09	423.44	13.06	-30.03
O=C([O-])C1(C[NH2+]CC2=CSC(COC3=CC=CC=C3)=N2)CC2(CCC2)C1	REAL300018642246	0	50	0.0	-47.53	404.65	9.93	-37.60
CC(CCC1=CC=CC(F)=C1)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642247	0	49	0.0	-37.80	371.82	11.80	-26.00
CC1=CC=CC(CCC(C)[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642248	0	52	0.0	-36.97	386.81	12.39	-24.58
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642249	0	52	0.0	-37.66	404.14	12.72	-24.94
CC1=CC=C(CCC(C)[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642250	0	52	0.0	-38.72	386.81	12.40	-26.32
O=C([O-])C1(C[NH2+]C2CCN(CC3=C(F)C=CC=C3Cl)CC2)CC2(CCC2)C1	REAL300018642251	0	55	0.0	-38.45	414.29	10.26	-28.19
CC(C1=CC=CC=C1)N1CCC([NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300018642252	0	55	0.0	-37.40	404.26	10.32	-27.08
CN1C=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C2=CC=C([N+](=O)[O-])C=C2)=N1	REAL300018642253	0	52	0.0	-60.63	417.29	11.34	-49.29
O=C([O-])C1(C[NH2+]C2CC[NH+](CC3CC3)CC2)CC2(CCC2)C1	REAL300018642254	0	53	1.0	-85.73	376.60	10.99	-74.74
O=C([O-])C1(C[NH2+]C2CCN(CC3CC3)CC2)CC2(CCC2)C1	REAL300018642254	1	52	0.0	-34.40	373.13	8.79	-25.61
CC1=CC=C(OCC2=NC(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)=CS2)C=C1	REAL300018642255	0	53	0.0	-47.47	426.06	10.61	-36.86
CC(C)=CCOC1=CC=C(CCC(C)[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642256	0	63	0.0	-41.82	469.10	13.99	-27.83
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CC(C)COC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642310	0	53	0.0	-41.14	401.17	11.34	-29.80
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CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642312	0	49	0.0	-35.85	375.67	12.19	-23.66
CC(C)CC(CC1=CC=C(Cl)C=C1Cl)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642313	0	55	0.0	-41.49	424.56	14.08	-27.41
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CC1=CC(N(C)C)=CC=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642316	0	51	0.0	-40.60	378.20	10.69	-29.91
CC1=CC=CC=C1CC(C)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642317	0	49	0.0	-40.00	359.05	11.37	-28.63
CC1=CC=CC(CC(C)[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642318	0	49	0.0	-38.32	364.66	11.60	-26.72
COC1=CC2=C(C=C1C[NH2+]CC1(C(=O)[O-])CC3(CCC3)C1)OCO2	REAL300018642319	0	47	0.0	-42.84	365.03	7.69	-35.15
COC1=CC(Cl)=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1OC	REAL300018642320	0	48	0.0	-49.66	378.96	9.20	-40.46
CC(C)COC1=CC=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642321	0	53	0.0	-39.25	401.17	11.34	-27.91
O=C([O-])C1(C[NH2+]CC2=CC=C(OCCN3CCOCC3)C=C2)CC2(CCC2)C1	REAL300018642322	0	60	0.0	-42.79	448.24	8.48	-34.31
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COC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1CN1C=CC=N1	REAL300018642325	0	54	0.0	-46.94	420.44	10.61	-36.33
CC(C)COC1=CC=CC=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642326	0	53	0.0	-34.53	399.80	11.39	-23.14
CC1(C)CC2=CC=CC(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)=C2O1	REAL300018642327	0	51	0.0	-38.04	386.12	10.82	-27.22
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CC(C)(C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1)N1CCOCC1	REAL300018642331	0	52	0.0	-37.62	362.01	6.47	-31.15
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CC(CC1=CC=C(F)C=C1Cl)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642333	0	46	0.0	-37.23	363.71	11.34	-25.89
CN1C=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C2=CC=CC=C2)=N1	REAL300018642334	0	50	0.0	-42.20	387.74	10.77	-31.43
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O=C([O-])C1(C[NH2+]CC2=CC3=CC=NC=C3C=C2)CC2(CCC2)C1	REAL300018642337	0	45	0.0	-45.70	349.45	10.09	-35.61
CC1=C(Br)SC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642338	0	40	0.0	-43.16	339.70	10.05	-33.11
O=C([O-])C1(C[NH2+]CC2=CC3=CC(Br)=CC=C3O2)CC2(CCC2)C1	REAL300018642339	0	43	0.0	-45.81	357.38	10.75	-35.06
CS(=O)(=O)N1CCC([NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300018642340	0	48	0.0	-47.12	362.18	5.40	-41.72
COC1=CC(F)=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642341	0	44	0.0	-43.25	344.13	8.98	-34.27
CC(C)(C)C1=NC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=N1	REAL300018642342	0	50	0.0	-51.08	380.01	9.48	-41.60
COC1=CC=CC=C1N1CCC([NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300018642343	0	56	0.0	-40.36	404.36	9.51	-30.85
CC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(Cl)=C1	REAL300018642344	0	43	0.0	-36.36	345.04	10.77	-25.59
COC1=CC=C(OC(F)F)C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642345	0	48	0.0	-41.10	375.82	8.52	-32.58
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CC1=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=CC=C1OC1=CC=CN=C1	REAL300018642351	0	53	0.0	-43.31	413.52	11.49	-31.82
CC(CC1=CC=C(F)C=C1Br)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642352	0	46	0.0	-36.92	367.21	11.40	-25.52
CC1=CC=C(C2=NC=C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)S2)C=C1	REAL300018642353	0	49	0.0	-47.29	395.27	11.30	-35.99
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O=C([O-])C1(C[NH2+]CC2=CC(F)=CC3=CC=CN=C32)CC2(CCC2)C1	REAL300018642357	0	45	0.0	-37.55	354.44	10.20	-27.35
O=C([O-])C1(C[NH2+]CC2=CC=C(Cl)C3=CC=CN=C23)CC2(CCC2)C1	REAL300018642358	0	45	0.0	-39.39	365.21	10.61	-28.78
CS(=O)C1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642359	0	45	0.0	-48.81	360.42	8.22	-40.59
O=C([O-])C1(C[NH2+]CC2=CC=C([N+](=O)[O-])C=C2Cl)CC2(CCC2)C1	REAL300018642360	0	42	0.0	-46.49	351.86	10.78	-35.71
CC(C)CCN1C=CC=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642361	0	53	0.0	-40.52	395.27	12.00	-28.52
O=C([O-])C1(C[NH2+]CC2=CC=C(C3=C(F)C=CC=C3F)O2)CC2(CCC2)C1	REAL300018642362	0	47	0.0	-46.89	382.95	11.68	-35.21
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)O1	REAL300018642363	0	50	0.0	-44.91	395.41	12.25	-32.66
CCC1=CC=C(C2=CC=C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)O2)C=C1	REAL300018642364	0	53	0.0	-44.51	411.34	12.95	-31.56
COC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(OC(F)F)=C1	REAL300018642365	0	48	0.0	-44.75	378.29	8.59	-36.16
CCN1C=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C2=CC=CC=C2)=N1	REAL300018642366	0	53	0.0	-51.83	410.63	11.53	-40.30
O=C([O-])C1(C[NH2+]CC2=CC=C3CCCCC3=C2)CC2(CCC2)C1	REAL300018642367	0	50	0.0	-44.80	371.08	12.02	-32.78
O=C([O-])C1(C[NH2+]C2CCC(C3CCCCC3)CC2)CC2(CCC2)C1	REAL300018642368	0	59	0.0	-34.58	404.87	12.59	-21.99
CC1=CC=C(C(C)C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642369	0	49	0.0	-37.02	365.86	11.59	-25.43
COC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1C(C)(C)C	REAL300018642370	0	56	0.0	-40.76	408.88	11.60	-29.16
CC(C)(C)OC1=CC=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642371	0	53	0.0	-41.96	388.85	10.75	-31.21
NS(=O)(=O)C1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642372	0	45	0.0	-51.74	362.44	4.58	-47.16
O=C([O-])C1(C[NH2+]C2CCC3=CC=CC(Cl)=C3C2)CC2(CCC2)C1	REAL300018642373	0	47	0.0	-45.26	360.84	11.48	-33.78
CCOC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C)=C1	REAL300018642374	0	50	0.0	-42.46	377.05	10.50	-31.96
COC1=CC(C)=CC=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642375	0	47	0.0	-35.24	357.77	9.63	-25.61
O=C([O-])C1(C[NH2+]CC2CCC3=CC=CC=C3C2)CC2(CCC2)C1	REAL300018642376	0	50	0.0	-47.66	367.91	11.98	-35.68
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642377	0	42	0.0	-44.57	352.59	8.75	-35.82
O=C([O-])C1(C[NH2+]C2CCC(C3=CC=C(F)C=C3)C2)CC2(CCC2)C1	REAL300018642378	0	50	0.0	-40.38	374.89	11.99	-28.39
COCC1=CSC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642379	0	44	0.0	-42.06	356.45	8.50	-33.56
CCCC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)S1	REAL300018642380	0	46	0.0	-39.34	363.54	11.07	-28.27
CC1=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=CC=C1[N+](=O)[O-]	REAL300018642381	0	45	0.0	-46.76	346.07	10.73	-36.03
CC1=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=CC=C1Br	REAL300018642382	0	43	0.0	-42.51	347.71	10.80	-31.71
COC1=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=CC=C1Cl	REAL300018642383	0	44	0.0	-45.18	353.75	9.46	-35.72
COC1=CC=CC(C)=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642384	0	47	0.0	-34.11	353.61	9.49	-24.62
O=C([O-])C1(C[NH2+]CC2=NN(C3=CC=CC=C3)C=C2)CC2(CCC2)C1	REAL300018642385	0	47	0.0	-46.42	367.10	10.74	-35.68
O=C([O-])C1(C[NH2+]CC2=CN=C(C(F)(F)F)S2)CC2(CCC2)C1	REAL300018642386	0	39	0.0	-51.28	334.91	8.00	-43.28
O=C([O-])C1(C[NH2+]CC2=NN3CCCCC3=C2)CC2(CCC2)C1	REAL300018642387	0	47	0.0	-43.01	352.81	8.95	-34.06
O=C([O-])C1(C[NH2+]C2CC3=CC=C(Cl)C=C3C2)CC2(CCC2)C1	REAL300018642388	0	44	0.0	-39.96	346.96	11.19	-28.77
O=C([O-])C1(C[NH2+]CC2=CC3=C(C=N2)OCCO3)CC2(CCC2)C1	REAL300018642389	0	45	0.0	-45.00	347.64	6.99	-38.01
O=C([O-])C1(C[NH2+]CC2=CN=C3C=CC(Cl)=CN23)CC2(CCC2)C1	REAL300018642390	0	43	0.0	-49.36	351.94	10.47	-38.89
CC1=CC=CN2C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)=CN=C12	REAL300018642391	0	46	0.0	-48.70	356.66	10.56	-38.14
CN1C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=CN=C1Br	REAL300018642392	0	40	0.0	-44.74	329.08	8.50	-36.24
O=C([O-])C1(C[NH2+]CC2=CN(C3=CC=C(F)C=C3)N=N2)CC2(CCC2)C1	REAL300018642393	0	46	0.0	-53.65	367.53	9.53	-44.12
O=C([O-])C1(C[NH2+]CC2=CC(C(F)(F)F)=NN2)CC2(CCC2)C1	REAL300018642394	0	40	0.0	-53.82	329.44	6.87	-46.95
O=C([O-])C1(C[NH2+]CC2=CC3=C(F)C=CC=C3N2)CC2(CCC2)C1	REAL300018642395	0	44	0.0	-52.06	347.23	9.61	-42.45
O=C([O-])C1(C[NH2+]CC2=CC3=CC=C(F)C=C3N2)CC2(CCC2)C1	REAL300018642396	0	44	0.0	-45.85	346.74	9.62	-36.23
CCOC1=CC=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=N1	REAL300018642397	0	46	0.0	-45.28	357.24	7.21	-38.07
CC1=C(Cl)C=CC=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642398	0	43	0.0	-39.45	337.33	10.66	-28.79
O=C([O-])C1(C[NH2+]CC2=CC3=CC=NC=C3S2)CC2(CCC2)C1	REAL300018642399	0	42	0.0	-48.01	343.06	9.42	-38.59
CC1=CC=CC2=NC=C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)N21	REAL300018642400	0	46	0.0	-46.04	348.26	10.47	-35.57
CC(CCC1=NNC2=CC=CC=C21)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642401	0	52	0.0	-45.20	392.50	10.33	-34.87
CC1=CC(Cl)=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642402	0	43	0.0	-40.12	346.35	10.78	-29.34
COCC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642403	0	47	0.0	-41.28	363.28	9.36	-31.92
O=C([O-])C1(C[NH2+]CC2=CC3=CC=CC(F)=C3N=C2)CC2(CCC2)C1	REAL300018642404	0	45	0.0	-48.47	355.63	10.05	-38.42
CC1=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=CC2=CC=CN=C12	REAL300018642405	0	48	0.0	-45.14	369.45	10.81	-34.33
CCCOC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1C	REAL300018642406	0	53	0.0	-41.77	401.15	11.39	-30.38
COC1=C(C)C=NC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1C	REAL300018642407	0	49	0.0	-41.96	370.06	8.44	-33.52
COC1=CC2=CC=CC=C2C=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642408	0	50	0.0	-37.67	382.03	11.27	-26.40
O=C([O-])C1(C[NH2+]C2CCCCC23CCCC3)CC2(CCC2)C1	REAL300018642409	0	53	0.0	-35.08	361.28	11.37	-23.71
CS(=O)(=O)C1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)S1	REAL300018642410	0	43	0.0	-57.49	361.93	6.28	-51.21
O=C([O-])C1(C[NH2+]CC2=C3N=CC(Br)=CN3N=C2)CC2(CCC2)C1	REAL300018642411	0	42	0.0	-42.82	352.75	9.13	-33.69
CC(C)(C)C1=CC=C(C2=CC=C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)O2)C=C1	REAL300018642412	0	59	0.0	-44.27	444.57	13.82	-30.45
CC1CC([NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)CCN1CC1=CC=CC=C1	REAL300018642413	0	58	0.0	-38.54	416.89	10.56	-27.98
CC1CC([NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300018642413	1	59	1.0	-89.29	419.33	12.89	-76.40
CC1CC([NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)CC[N@H+]1CC1=CC=CC=C1	REAL300018642413	1	59	1.0	-89.96	419.28	12.89	-77.07
CCC(C)CN(C)C1=CC=C(F)C=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642414	0	60	0.0	-38.04	435.05	12.47	-25.57
CCCCCN(C)C1=CC=C(F)C=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642415	0	60	0.0	-36.63	450.89	12.72	-23.91
O=C([O-])C1(C[NH2+]CC2=CC=C(C(F)F)C=C2)CC2(CCC2)C1	REAL300018642416	0	43	0.0	-42.82	342.38	10.56	-32.26
O=C([O-])C1(C[NH2+]CC2=CC3=CC(Cl)=CN=C3O2)CC2(CCC2)C1	REAL300018642417	0	42	0.0	-50.36	347.86	7.59	-42.77
CN1C=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C([N+](=O)[O-])=N1	REAL300018642418	0	42	0.0	-48.55	338.02	8.91	-39.64
O=C([O-])C1(C[NH2+]CC2=NC(Cl)=CS2)CC2(CCC2)C1	REAL300018642419	0	36	0.0	-38.86	310.21	7.18	-31.68
O=C([O-])C1(C[NH2+]CC2=CN=C3C=CC(Br)=CN23)CC2(CCC2)C1	REAL300018642420	0	43	0.0	-49.32	356.50	10.58	-38.74
O=C([O-])C1(C[NH2+]CC2=NC=CC3=CC=CC=C32)CC2(CCC2)C1	REAL300018642421	0	45	0.0	-44.00	345.95	9.91	-34.09
COC1=CC=CC(Cl)=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642422	0	44	0.0	-33.13	350.65	9.38	-23.75
CC1=NC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)N1C1=CC=CC=C1	REAL300018642423	0	50	0.0	-38.74	381.13	11.94	-26.80
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642424	0	58	0.0	-42.70	443.03	14.39	-28.31
CCCN1N=C(C)C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1C	REAL300018642425	0	52	0.0	-44.29	392.38	9.98	-34.31
CCN(CC)C1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1F	REAL300018642426	0	54	0.0	-45.71	407.49	10.67	-35.04
CCOC1CC([NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C12CCCC2	REAL300018642427	0	54	0.0	-32.26	388.99	10.67	-21.59
COC1=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C(SC)C=C1OC	REAL300018642428	0	52	0.0	-43.11	402.69	9.66	-33.45
CN(C)C1=CC=C(N2CCC([NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)CC2)C=C1	REAL300018642429	0	60	0.0	-44.27	427.18	10.20	-34.07
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642430	0	51	0.0	-43.85	384.19	12.16	-31.69
CCCC(C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1)C1=CC=CC=C1	REAL300018642431	0	52	0.0	-42.23	386.90	12.19	-30.04
CC1CC([NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)CC(C2=CC=CC=C2)C1	REAL300018642432	0	56	0.0	-36.93	398.39	12.82	-24.11
CC(C)OC1=CC=C(F)C=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642433	0	50	0.0	-36.97	382.75	10.58	-26.39
O=C([O-])C1(C[NH2+]CC2=NC3=CC=C(F)C=C3S2)CC2(CCC2)C1	REAL300018642434	0	42	0.0	-40.36	346.53	9.14	-31.22
O=C([O-])C1(C[NH2+]CC2=CC(F)=CC=C2OC(F)F)CC2(CCC2)C1	REAL300018642435	0	44	0.0	-41.91	352.75	9.32	-32.59
COC1=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=CC2=CC=CC=C21	REAL300018642436	0	50	0.0	-44.29	382.69	11.23	-33.06
CCOC1=CN=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642437	0	46	0.0	-43.91	354.49	8.02	-35.89
CCOC1=CC(F)=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642438	0	47	0.0	-43.05	365.98	9.91	-33.14
COC1=CC=C(C(C)C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642439	0	50	0.0	-40.55	373.93	10.20	-30.35
CN1N=C(C2CC2)C=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642440	0	47	0.0	-49.93	362.17	9.17	-40.76
O=C([O-])C1(C[NH2+]C2CCC3(CCCCC3)CC2)CC2(CCC2)C1	REAL300018642441	0	56	0.0	-36.72	375.67	11.48	-25.24
CC([NH2+]CC1(C(=O)[O-])CC2(CCC2)C1)C(C)C1=CC=CC=C1	REAL300018642442	0	49	0.0	-35.48	359.07	11.21	-24.27
O=C([O-])C1(C[NH2+]C2CC3=C(C2)C2=CC=CC=C2N3)CC2(CCC2)C1	REAL300018642443	0	48	0.0	-42.94	361.36	10.67	-32.27
CC1CN(CC2=CC=CC=C2)CC1[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642444	0	55	0.0	-35.48	402.82	9.66	-25.82
COC1=CC=CC2=C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)C=CC=C12	REAL300018642445	0	50	0.0	-46.45	378.19	11.08	-35.37
O=C([O-])C1(C[NH2+]CC2=CC=NN2CC2CC2)CC2(CCC2)C1	REAL300018642446	0	47	0.0	-43.21	362.42	9.64	-33.57
CC(CCC1=CC=CN=C1)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642447	0	48	0.0	-38.82	360.24	9.94	-28.88
CC(C)C1=CC=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642448	0	49	0.0	-38.90	368.66	11.53	-27.37
NS(=O)(=O)C1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)O1	REAL300018642449	0	42	0.0	-55.61	345.57	2.77	-52.84
O=C([O-])C1(C[NH2+]C2CC=C(C3=CC=C(F)C=C3)CC2)CC2(CCC2)C1	REAL300018642450	0	51	0.0	-44.57	387.56	12.53	-32.04
O=C([O-])C1(C[NH2+]C2CCC3(CCOCC3)CC2)CC2(CCC2)C1	REAL300018642451	0	54	0.0	-39.30	367.19	9.11	-30.19
COC1=CN=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1C	REAL300018642452	0	46	0.0	-44.06	347.47	7.73	-36.33
NC1=C(Cl)C=CC=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642453	0	42	0.0	-43.90	333.78	8.19	-35.71
O=C([O-])C1(C[NH2+]CCC2=CC=C(F)C=C2Cl)CC2(CCC2)C1	REAL300018642454	0	43	0.0	-37.49	348.70	10.84	-26.65
O=C([O-])C1(C[NH2+]CC2=CC3=CN=CC=C3O2)CC2(CCC2)C1	REAL300018642455	0	42	0.0	-47.95	331.06	8.41	-39.54
O=C([O-])C1(C[NH2+]CC2=CC=C(C(F)(F)F)S2)CC2(CCC2)C1	REAL300018642456	0	40	0.0	-47.17	341.80	9.97	-37.20
CC1=C2C=C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)NC2=CC=C1	REAL300018642457	0	47	0.0	-48.17	361.68	10.18	-37.99
O=C([O-])C1(C[NH2+]CC2=CSC(C(F)(F)F)=C2)CC2(CCC2)C1	REAL300018642458	0	40	0.0	-45.31	339.07	9.75	-35.56
CCCOC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C)=C1	REAL300018642459	0	53	0.0	-42.30	398.55	11.30	-31.00
COC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1OC1CC1	REAL300018642460	0	52	0.0	-46.00	398.24	10.48	-35.52
O=C([O-])C1(C[NH2+]C2CCC3(CCCC3)CC2)CC2(CCC2)C1	REAL300018642461	0	53	0.0	-39.79	365.50	11.04	-28.75
O=C([O-])C1(C[NH2+]CC2=CC=C(C(F)F)N=C2)CC2(CCC2)C1	REAL300018642462	0	42	0.0	-49.20	336.23	8.73	-40.47
O=C([O-])C1(C[NH2+]C2CCC3=CC=CC=C3CC2)CC2(CCC2)C1	REAL300018642463	0	50	0.0	-40.14	359.46	11.61	-28.53
O=C([O-])C1(C[NH2+]CC2=NC=C(Br)S2)CC2(CCC2)C1	REAL300018642464	0	36	0.0	-38.84	314.93	7.49	-31.35
O=C([O-])C1(C[NH2+]C2CCCC3=CC=CC=C3C2)CC2(CCC2)C1	REAL300018642465	0	50	0.0	-35.88	359.59	11.62	-24.26
CN1C=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C(F)F)=N1	REAL300018642466	0	43	0.0	-42.01	338.66	8.28	-33.73
CC([NH2+]CC1(C(=O)[O-])CC2(CCC2)C1)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018642467	0	52	0.0	-39.37	393.65	11.97	-27.40
CCC1(CC)CCC([NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300018642468	0	55	0.0	-34.86	369.86	10.85	-24.01
O=C([O-])C1(C[NH2+]CC2=CC=CC3=C2CCOC3)CC2(CCC2)C1	REAL300018642469	0	48	0.0	-41.07	355.26	9.57	-31.50
O=C([O-])C1(C[NH2+]CC2CC2C2=CC=C(F)C=C2)CC2(CCC2)C1	REAL300018642470	0	47	0.0	-37.63	358.67	11.54	-26.09
CC(CC1=COC2=CC=CC=C12)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642471	0	49	0.0	-36.43	371.87	11.32	-25.11
NS(=O)(=O)C1=CC=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642472	0	45	0.0	-49.47	362.69	4.56	-44.91
CC1=CC=C2C=C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)NC2=C1	REAL300018642473	0	47	0.0	-43.83	361.70	10.21	-33.62
O=C([O-])C1(C[NH2+]CC2=NC=C(C(F)(F)F)S2)CC2(CCC2)C1	REAL300018642474	0	39	0.0	-40.79	333.80	7.93	-32.86
O=C([O-])C1(C[NH2+]CC2=CC=CC(F)=C2OC(F)F)CC2(CCC2)C1	REAL300018642475	0	44	0.0	-43.33	353.18	9.31	-34.02
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642476	0	48	0.0	-45.02	367.67	11.26	-33.76
O=C([O-])C1(C[NH2+]C2CCCCC(C3=CC=CC=C3)C2)CC2(CCC2)C1	REAL300018642477	0	56	0.0	-38.37	396.69	12.92	-25.45
O=C([O-])C1(C[NH2+]CC2=CC3=CC=CN=C3O2)CC2(CCC2)C1	REAL300018642478	0	42	0.0	-51.73	330.86	7.10	-44.63
CC1=CC(C2=CC=C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)C=C2)=CC(C)=C1	REAL300018642479	0	56	0.0	-42.43	425.23	14.36	-28.07
O=C([O-])C1(C[NH2+]C2CCCC2C2=CC=C(Cl)C=C2)CC2(CCC2)C1	REAL300018642480	0	50	0.0	-41.98	384.21	12.31	-29.67
CC1=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=CC=C1N1C=NC=N1	REAL300018642481	0	49	0.0	-50.06	377.15	13.08	-36.98
CC(C)(C)C1CCCC([NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300018642482	0	58	0.0	-35.95	387.76	11.47	-24.48
O=C([O-])C1(C[NH2+]CC2=CC3=CC(F)=CC=C3O2)CC2(CCC2)C1	REAL300018642483	0	43	0.0	-46.45	342.51	10.22	-36.23
O=C([O-])C1(C[NH2+]CC2=CC=C(OCC(F)F)C=C2)CC2(CCC2)C1	REAL300018642484	0	47	0.0	-45.15	372.58	10.16	-34.99
O=C([O-])C1(C[NH2+]CC2=CC3=C(C=C2OC(F)F)OCO3)CC2(CCC2)C1	REAL300018642485	0	47	0.0	-47.37	374.85	7.96	-39.41
COC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(Br)=C1	REAL300018642486	0	44	0.0	-38.18	356.69	9.51	-28.67
COCC1=CC=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642487	0	47	0.0	-40.30	363.27	9.34	-30.96
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642488	0	50	0.0	-49.07	403.97	11.91	-37.16
CN(C)CC1=NC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=CS1	REAL300018642489	0	47	0.0	-42.47	370.77	6.31	-36.16
O=C([O-])C1(C[NH2+]CC2=CC=C(SC3=CC=CC=C3)C=C2)CC2(CCC2)C1	REAL300018642490	0	51	0.0	-44.34	408.81	13.72	-30.62
CC1=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C(OC(F)F)C=C1C	REAL300018642491	0	50	0.0	-41.56	387.20	10.50	-31.06
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642492	0	57	0.0	-42.57	419.70	10.76	-31.81
COC1=CC(C)=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1OC	REAL300018642493	0	51	0.0	-44.59	382.55	9.35	-35.24
O=C([O-])C1(C[NH2+]CC2=CC(Cl)=CC(Cl)=C2[N+](=O)[O-])CC2(CCC2)C1	REAL300018642494	0	42	0.0	-39.85	369.93	11.57	-28.28
CC1=C(Br)C=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)S1	REAL300018642495	0	40	0.0	-40.11	339.76	10.07	-30.04
COC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1COC1=CC=CC=C1	REAL300018642496	0	58	0.0	-44.87	446.16	12.34	-32.53
O=C([O-])C1(C[NH2+]CCC2=CC=C(F)C=C2F)CC2(CCC2)C1	REAL300018642497	0	43	0.0	-38.20	341.71	10.49	-27.71
CC1=CC(C)=CC(CC[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642498	0	49	0.0	-38.04	372.77	11.71	-26.33
O=C([O-])C1(C[NH2+]CC2=CNN=C2C2=CC=CC(Cl)=C2)CC2(CCC2)C1	REAL300018642499	0	47	0.0	-46.55	381.43	10.00	-36.55
O=C([O-])C1(C[NH2+]C2CCCCC2C2=CC=CC=C2Cl)CC2(CCC2)C1	REAL300018642500	0	53	0.0	-36.07	396.30	12.82	-23.25
COC1=CC=C(CC(C)[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C)=C1OC	REAL300018642501	0	57	0.0	-38.35	417.96	10.68	-27.67
COC1=CC=C(N2C=C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)C=N2)C=C1	REAL300018642502	0	51	0.0	-45.64	396.53	10.13	-35.51
CC(CCC1=CSC=C1)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642503	0	46	0.0	-37.00	355.40	10.67	-26.33
COCCC1=CC=C(OCC(C)[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642504	0	57	0.0	-44.16	430.17	10.35	-33.81
CCC(CC1=CC=C(Br)C=C1)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642505	0	49	0.0	-38.67	370.08	11.86	-26.81
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642506	0	50	0.0	-49.60	399.37	12.08	-37.52
CN(CC1=CC=CS1)C1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642507	0	55	0.0	-40.96	430.05	13.04	-27.92
O=C([O-])C1(C[NH2+]CC2=C(F)C=NC=C2Br)CC2(CCC2)C1	REAL300018642508	0	39	0.0	-36.38	327.15	8.37	-28.01
O=C([O-])C1(C[NH2+]C2CCCC(C3=CC=C(Cl)C=C3)C2)CC2(CCC2)C1	REAL300018642509	0	53	0.0	-38.55	401.32	12.95	-25.60
O=C([O-])C1(C[NH2+]C2CCCC2C2=CC=C(C(F)(F)F)C=C2)CC2(CCC2)C1	REAL300018642510	0	53	0.0	-38.16	405.43	12.89	-25.27
O=C([O-])C1(C[NH2+]CC2=CNN=C2C2=CSC=C2)CC2(CCC2)C1	REAL300018642511	0	44	0.0	-50.97	355.33	8.36	-42.61
O=C([O-])C1(C[NH2+]CC2=CC(C3=CC=CC=N3)=NN2)CC2(CCC2)C1	REAL300018642512	0	46	0.0	-52.94	365.03	7.83	-45.11
CN1N=CC2=CC(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)=CN=C21	REAL300018642513	0	45	0.0	-49.15	352.52	8.75	-40.40
CC(CCC1=CC=C(F)C=C1F)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642514	0	49	0.0	-39.61	377.40	11.83	-27.78
CC(C)SC1=CC=CC(Cl)=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642515	0	50	0.0	-32.96	397.66	12.31	-20.65
CSC1=CC(Br)=CC=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642516	0	44	0.0	-38.19	367.93	11.20	-26.99
C[N@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642517	0	61	1.0	-94.69	423.36	13.29	-81.40
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642517	1	61	1.0	-89.45	427.85	13.53	-75.92
CN(CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642517	1	60	0.0	-38.78	429.26	11.85	-26.93
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642518	0	52	0.0	-41.68	399.70	12.57	-29.11
COCC(CC1CCOCC1)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642519	0	54	0.0	-40.63	386.71	7.80	-32.83
O=C([O-])C1(C[NH2+]C2CCCC2C2=CC=CC=C2Cl)CC2(CCC2)C1	REAL300018642520	0	50	0.0	-32.20	374.52	12.69	-19.51
CN1CCN(C2=NC=C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)C=N2)CC1	REAL300018642521	0	55	0.0	-47.03	411.81	7.89	-39.14
C[NH+]1CCN(C2=NC=C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)C=N2)CC1	REAL300018642521	1	56	1.0	-77.92	414.71	10.25	-67.67
O=C([O-])C1(C[NH2+]C2CC=C(C3=CC=C(Cl)C=C3)CC2)CC2(CCC2)C1	REAL300018642522	0	51	0.0	-43.85	397.88	12.99	-30.86
O=C([O-])C1(C[NH2+]CC2=C(C3CC3)N(C3=CC=CC=C3)N=N2)CC2(CCC2)C1	REAL300018642523	0	53	0.0	-48.81	405.91	11.29	-37.52
CN1C2=CC=C(C(F)(F)F)C=C2N=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642524	0	49	0.0	-43.29	393.80	10.95	-32.34
O=C([O-])C1(C[NH2+]C2CCCC2C2=CC=CC(C(F)(F)F)=C2)CC2(CCC2)C1	REAL300018642525	0	53	0.0	-37.30	399.76	13.29	-24.01
CC1CCC2=C(C1)SC(C[NH2+]CC1(C(=O)[O-])CC3(CCC3)C1)=N2	REAL300018642526	0	49	0.0	-36.91	377.76	9.97	-26.94
O=C([O-])C1(C[NH2+]CC2=CC=CC=C2N2CCCCC2)CC2(CCC2)C1	REAL300018642527	0	55	0.0	-33.46	402.24	11.67	-21.79
O=C([O-])C1(C[NH2+]C2CCC3COCCC3C2)CC2(CCC2)C1	REAL300018642528	0	51	0.0	-36.54	353.40	9.14	-27.40
CC1(C)CC2(CC([NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)C2)CO1	REAL300018642529	0	51	0.0	-37.98	372.00	9.15	-28.83
O=C([O-])C1(C[NH2+]C2CCOC3=CC=CC=C3C2)CC2(CCC2)C1	REAL300018642530	0	48	0.0	-42.85	353.68	9.77	-33.08
O=C([O-])C1(C[NH2+]C2CCCC3=C(C=CS3)C2)CC2(CCC2)C1	REAL300018642531	0	47	0.0	-35.11	352.29	10.81	-24.30
CN1C=NC2=CC=CC(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)=C21	REAL300018642532	0	46	0.0	-50.31	347.68	10.76	-39.55
COC1=CC=C(C)C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642533	0	47	0.0	-45.82	354.11	9.44	-36.38
O=C([O-])C1(C[NH2+]CC2=NOC(C3CCC3)=C2)CC2(CCC2)C1	REAL300018642534	0	46	0.0	-44.16	353.59	9.86	-34.30
CC1(C2=CC(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)=NO2)CC1	REAL300018642535	0	46	0.0	-44.53	355.80	9.77	-34.76
CC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C)=C1C	REAL300018642536	0	49	0.0	-38.18	357.99	11.34	-26.84
CC(C)(C)C1=CC=CC=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642537	0	52	0.0	-37.29	365.27	12.00	-25.29
O=C([O-])C1(C[NH2+]CC2=CN=C3CCCCCN23)CC2(CCC2)C1	REAL300018642538	0	50	0.0	-41.56	364.52	10.01	-31.55
COC1=CC=C2SC(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)=CC2=C1	REAL300018642539	0	47	0.0	-43.78	375.15	10.45	-33.33
O=C([O-])C1(C[NH2+]CC2=CC(C3=CC=CC=C3)=NO2)CC2(CCC2)C1	REAL300018642540	0	46	0.0	-50.53	363.41	10.77	-39.76
CCN1CCC2=CC(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)=CC=C21	REAL300018642541	0	52	0.0	-41.04	387.51	10.24	-30.80
CC1(C)CC2(CO1)CCC([NH2+]CC1(C(=O)[O-])CC3(CCC3)C1)CC2	REAL300018642542	0	57	0.0	-40.51	393.33	9.92	-30.59
CSC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1Cl	REAL300018642543	0	44	0.0	-46.34	363.44	11.08	-35.26
CC1=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=CC=C1C1CC1	REAL300018642544	0	50	0.0	-39.67	375.24	12.23	-27.44
COC1=CC=CC2=C1CCCC([NH2+]CC1(C(=O)[O-])CC3(CCC3)C1)C2	REAL300018642545	0	54	0.0	-36.57	387.58	11.01	-25.56
CCOC1=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=CC=N1	REAL300018642546	0	46	0.0	-43.31	357.16	7.25	-36.06
CC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1C1CC1	REAL300018642547	0	50	0.0	-39.34	374.88	12.24	-27.10
CC1=NN(C2=CC=C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)C(C)=C2)C=C1	REAL300018642548	0	53	0.0	-47.61	406.05	12.06	-35.55
O=C([O-])C1(C[NH2+]CC2=CC=C(C(F)(F)C(F)(F)F)C=C2)CC2(CCC2)C1	REAL300018642549	0	46	0.0	-44.56	379.41	11.50	-33.06
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642550	0	50	0.0	-46.37	401.24	11.97	-34.40
CC1=NN(C2=CC=C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)C=C2)C=C1Cl	REAL300018642551	0	50	0.0	-48.34	405.13	11.90	-36.44
O=C([O-])C1(C[NH2+]CC2=CN=C(C3CCOCC3)O2)CC2(CCC2)C1	REAL300018642552	0	50	0.0	-45.27	380.73	6.07	-39.20
CC1OC2=CC=C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)C=C2C1C	REAL300018642553	0	51	0.0	-42.85	381.54	10.71	-32.14
CC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1OC(F)F	REAL300018642554	0	47	0.0	-39.35	367.55	9.94	-29.41
CC(C)C1=CC=C(O)C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642555	0	50	0.0	-44.85	376.28	8.83	-36.02
CC1=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)NN=C1C(F)(F)F	REAL300018642556	0	43	0.0	-52.69	346.56	7.54	-45.15
O=C([O-])C1(C[NH2+]CC2=NC(C3CC3)=CS2)CC2(CCC2)C1	REAL300018642557	0	43	0.0	-37.73	343.85	8.83	-28.90
O=C([O-])C1(C[NH2+]CC2=CN(CC3CC3)N=N2)CC2(CCC2)C1	REAL300018642558	0	46	0.0	-51.15	357.98	8.51	-42.64
O=C([O-])C1(C[NH2+]CC2=CC=C3CCOC3=C2)CC2(CCC2)C1	REAL300018642559	0	45	0.0	-40.42	344.30	9.45	-30.97
O=C([O-])C1(C[NH2+]CC2=NC3=C(CCCC3)N2)CC2(CCC2)C1	REAL300018642560	0	47	0.0	-46.68	351.40	8.68	-38.00
O=C([O-])C1(C[NH2+]CC2=CC=C3COCCC3=C2)CC2(CCC2)C1	REAL300018642561	0	48	0.0	-41.54	361.95	9.71	-31.83
O=C([O-])C1(C[NH2+]CC2=CC=CC=C2C2CCC2)CC2(CCC2)C1	REAL300018642562	0	50	0.0	-42.33	369.21	11.98	-30.35
CN1C=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C2CCOCC2)=N1	REAL300018642563	0	54	0.0	-49.23	406.63	8.73	-40.50
O=C([O-])C1(C[NH2+]CC2=CN=CC(C3=CC=CN=C3)=C2)CC2(CCC2)C1	REAL300018642564	0	48	0.0	-47.11	372.50	9.46	-37.65
O=C([O-])C1(C[NH2+]C2CC(COCC3=CC=CC=C3)C2)CC2(CCC2)C1	REAL300018642565	0	54	0.0	-39.07	411.56	11.60	-27.47
CSC1=CC=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642566	0	44	0.0	-42.71	348.43	10.63	-32.08
CC(C)(C)N1N=CC=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642567	0	49	0.0	-46.50	356.08	9.08	-37.42
O=C([O-])C1(C[NH2+]C2CCC3=CC(Cl)=CC=C3C2)CC2(CCC2)C1	REAL300018642568	0	47	0.0	-45.19	363.48	11.55	-33.64
CC(C)C1=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)N(C)N=C1	REAL300018642569	0	49	0.0	-44.52	369.51	9.09	-35.43
O=C([O-])C1(C[NH2+]C2CC(C3=CC=CC=C3Br)C2)CC2(CCC2)C1	REAL300018642570	0	47	0.0	-37.48	369.91	11.88	-25.60
CCC([NH2+]CC1(C(=O)[O-])CC2(CCC2)C1)C(C)CC1=CC=CC=C1	REAL300018642571	0	55	0.0	-34.85	393.03	12.76	-22.09
O=C([O-])C1(C[NH2+]CC2=CC=C(CC3CC3)S2)CC2(CCC2)C1	REAL300018642572	0	47	0.0	-43.97	374.05	11.84	-32.13
O=C([O-])C1(C[NH2+]CC2=CC=C(OC3CC3)C=C2)CC2(CCC2)C1	REAL300018642573	0	48	0.0	-43.13	368.75	10.59	-32.54
O=C([O-])C1(C[NH2+]CC2=CC=C(OC(F)(F)F)C=C2F)CC2(CCC2)C1	REAL300018642574	0	44	0.0	-40.89	362.48	9.48	-31.41
O=C([O-])C1(C[NH2+]CC2=CC=CC(C(F)(F)C(F)(F)F)=C2)CC2(CCC2)C1	REAL300018642575	0	46	0.0	-45.61	379.41	11.50	-34.11
CC1=NC=CN1C1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C)=C1	REAL300018642576	0	53	0.0	-48.50	405.46	12.75	-35.75
CC1=C(C)N(C2=CC=C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)C=C2)C=N1	REAL300018642577	0	53	0.0	-48.36	409.06	13.35	-35.01
O=C([O-])C1(C[NH2+]CC2=CC=C(C3CC3)C(C3CC3)=C2)CC2(CCC2)C1	REAL300018642578	0	54	0.0	-40.01	403.17	13.64	-26.37
C[NH+](C)CCC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642579	0	55	1.0	-74.51	409.05	12.38	-62.13
CC1=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)OC2=CC=C(F)C=C12	REAL300018642580	0	46	0.0	-45.76	362.90	10.85	-34.91
CC(CC1=CC=C(Cl)C=C1F)[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642581	0	46	0.0	-37.26	365.65	11.40	-25.86
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642582	0	50	0.0	-50.03	391.00	10.78	-39.25
CC(C)(C)C1=CN=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642583	0	51	0.0	-43.88	379.61	10.11	-33.77
O=C([O-])C1(C[NH2+]CC2=CC3=C(Br)C=CC=C3S2)CC2(CCC2)C1	REAL300018642584	0	43	0.0	-41.16	366.04	11.73	-29.43
O=C([O-])C1(C[NH2+]CC2=NN(CC(F)(F)F)C=C2)CC2(CCC2)C1	REAL300018642585	0	43	0.0	-46.97	350.49	8.70	-38.27
CN1C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=NC2=C1CCCC2	REAL300018642586	0	50	0.0	-51.71	372.42	10.28	-41.43
CN1C=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C(F)(F)F)=N1	REAL300018642587	0	43	0.0	-43.03	346.10	8.28	-34.75
O=C([O-])C1(C[NH2+]CC2=CC3=CC=CC=C3C=N2)CC2(CCC2)C1	REAL300018642588	0	45	0.0	-43.43	349.37	10.04	-33.39
COC1=NC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=CC=C1C	REAL300018642589	0	46	0.0	-45.22	355.52	7.01	-38.21
O=C([O-])C1(C[NH2+]CC2=CC=CC(C(F)F)=C2F)CC2(CCC2)C1	REAL300018642590	0	43	0.0	-38.92	344.29	10.48	-28.44
O=C([O-])C1(C[NH2+]CC2=CC=CC3=C2COCC3)CC2(CCC2)C1	REAL300018642591	0	48	0.0	-39.57	355.18	9.61	-29.96
CCOC1=CC=C(Cl)C=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642592	0	47	0.0	-36.36	375.17	10.40	-25.96
O=C([O-])C1(C[NH2+]CC2=CNN=C2C2=CC=CC(F)=C2)CC2(CCC2)C1	REAL300018642593	0	47	0.0	-47.24	371.10	9.54	-37.70
O=C([O-])C1(C[NH2+]CC2=CC3=C(CCCC3)O2)CC2(CCC2)C1	REAL300018642594	0	47	0.0	-47.00	352.66	10.35	-36.65
CCC(C)N1N=CC=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642595	0	49	0.0	-47.31	371.15	9.30	-38.01
O=C([O-])C1(C[NH2+]CC2=CN(C3CCCCC3)N=C2)CC2(CCC2)C1	REAL300018642596	0	53	0.0	-44.12	392.86	10.67	-33.45
COC1=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=CC=C1C(C)(C)C	REAL300018642597	0	56	0.0	-36.54	402.27	11.36	-25.18
CN1C=C(Br)N=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642598	0	40	0.0	-50.32	329.80	8.47	-41.85
COC1=CC(C)=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=N1	REAL300018642599	0	46	0.0	-44.25	350.77	6.93	-37.32
O=C([O-])C1(C[NH2+]CC2=NC3=CC=CC=C3S2)CC2(CCC2)C1	REAL300018642600	0	42	0.0	-39.60	340.11	9.07	-30.53
COC1=CC=CC(C2CC([NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)C2)=C1	REAL300018642601	0	51	0.0	-39.78	380.77	10.69	-29.09
CC1=NOC(C2CC([NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)C2)=N1	REAL300018642602	0	45	0.0	-45.92	350.06	7.17	-38.75
O=C([O-])C1(C[NH2+]C2CC(C3CCOCC3)C2)CC2(CCC2)C1	REAL300018642603	0	51	0.0	-38.43	369.76	9.34	-29.09
CC1=CC(C)=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C)=C1Br	REAL300018642604	0	49	0.0	-41.46	378.52	11.74	-29.72
O=C([O-])C1(C[NH2+]CC=CC2=CC=C3OCOC3=C2)CC2(CCC2)C1	REAL300018642605	0	47	0.0	-44.40	365.55	9.57	-34.83
O=C([O-])C1(C[NH2+]CC2=CC=C(CC3CCC3)C=C2)CC2(CCC2)C1	REAL300018642606	0	53	0.0	-39.08	399.29	13.14	-25.94
COC(F)(F)C(F)(F)C1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642607	0	50	0.0	-45.59	404.40	10.40	-35.19
COC1=CC=C(CC(C)[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C)=C1	REAL300018642608	0	53	0.0	-42.38	388.52	10.66	-31.72
CCC1=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=NN1CC	REAL300018642609	0	49	0.0	-46.71	368.69	9.43	-37.28
CC1=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C(F)(F)F)=CO1	REAL300018642610	0	43	0.0	-35.05	346.60	9.37	-25.68
CC(F)(F)C1=CC=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642611	0	46	0.0	-42.84	361.44	11.15	-31.69
O=C([O-])C1(C[NH2+]CC2=CC=C(C3=CSC=C3)N=C2)CC2(CCC2)C1	REAL300018642612	0	46	0.0	-43.92	371.14	10.39	-33.53
CN1C=C(C2=NNC=C2C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=N1	REAL300018642613	0	47	0.0	-54.04	368.86	7.21	-46.83
COC1=CC=C(CCC(C)[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C)=C1	REAL300018642614	0	56	0.0	-39.09	410.27	11.50	-27.59
O=C([O-])C1(C[NH2+]C2CC3CCCCCC3C2)CC2(CCC2)C1	REAL300018642615	0	53	0.0	-34.88	360.40	11.14	-23.74
CC1CCC([NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)CC2=CC=CC=C21	REAL300018642616	0	53	0.0	-35.07	369.81	11.87	-23.20
O=C([O-])C1(C[NH2+]CC2=CC=C(C3=CSC=C3)C=C2)CC2(CCC2)C1	REAL300018642617	0	47	0.0	-41.85	373.78	12.04	-29.81
CCOC1=CC(CCC(C)[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=CC=C1O	REAL300018642618	0	57	0.0	-40.71	427.53	9.78	-30.93
O=C([O-])C1(C[NH2+]CC2=CC=CC3=CC(Cl)=CC=C32)CC2(CCC2)C1	REAL300018642619	0	46	0.0	-41.65	366.12	12.25	-29.40
COC1=C(C)C(C)=C(OC)C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1C	REAL300018642620	0	57	0.0	-37.92	420.71	10.25	-27.67
O=C([O-])C1(C[NH2+]CC2=CC=CC=C2OC2CCCCC2)CC2(CCC2)C1	REAL300018642621	0	57	0.0	-35.96	420.44	12.50	-23.46
O=C([O-])C1(C[NH2+]CC2=CC=C(OC3=CC=CC(Cl)=C3)C=C2)CC2(CCC2)C1	REAL300018642622	0	51	0.0	-44.78	413.63	12.97	-31.81
O=C([O-])C1(C[NH2+]CC2=CC=CC=C2COC2CCCCC2)CC2(CCC2)C1	REAL300018642623	0	60	0.0	-40.35	438.40	13.14	-27.21
O=C([O-])C1(C[NH2+]CC2=CC=CC=C2OCC2=CC=C(Cl)C=C2)CC2(CCC2)C1	REAL300018642624	0	54	0.0	-37.01	437.52	13.54	-23.47
COC1=CC=CC(OC2=CC=C(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)C=C2)=C1	REAL300018642625	0	55	0.0	-45.46	426.41	11.78	-33.68
COC1=CC=CC=C1OC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300018642626	0	55	0.0	-45.04	427.50	12.40	-32.64
COCC1=CC=CC=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642627	0	47	0.0	-42.48	357.31	9.51	-32.97
O=C([O-])C1(C[NH2+]CC2=CC=CC=C2CC2=CC=C(Cl)C=C2)CC2(CCC2)C1	REAL300018642628	0	53	0.0	-43.15	417.34	14.29	-28.86
O=C([O-])C1(C[NH2+]CC2=CC=CC(SC(F)(F)F)=C2)CC2(CCC2)C1	REAL300018642629	0	44	0.0	-44.38	364.62	11.08	-33.30
O=C([O-])C1(C[NH2+]CC2=CC=CC(OCC3=CC=C(Cl)C=C3)=C2)CC2(CCC2)C1	REAL300018642630	0	54	0.0	-40.46	436.45	13.41	-27.05
O=C([O-])C1(C[NH2+]CC2=CC=C3CCOCC3=C2)CC2(CCC2)C1	REAL300018642631	0	48	0.0	-41.23	362.16	9.70	-31.53
CC1=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)SC2=CC(F)=CC=C12	REAL300018642632	0	46	0.0	-44.35	369.15	11.71	-32.64
O=C([O-])C1(C[NH2+]CC2=CC(C3=CC=NC=C3)=NN2)CC2(CCC2)C1	REAL300018642633	0	46	0.0	-49.99	363.07	7.79	-42.20
COC1=CC=C(F)C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1OC	REAL300018642634	0	48	0.0	-38.05	372.56	8.91	-29.14
CCN1C=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C2CC2)=N1	REAL300018642635	0	50	0.0	-42.18	384.85	10.46	-31.72
COC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1OCCO	REAL300018642636	0	52	0.0	-47.99	400.19	6.66	-41.33
CN1C=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C(C2=CC=NN2C)=N1	REAL300018642637	0	50	0.0	-43.23	393.96	8.53	-34.70
CC(C)(C)C1=NOC=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642638	0	48	0.0	-45.17	358.53	9.42	-35.75
O=C([O-])C1(C[NH2+]CC2=CC3=CN=CC=C3C=C2)CC2(CCC2)C1	REAL300018642639	0	45	0.0	-45.67	349.44	10.09	-35.58
COC1=CC(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=CC=C1OCC1CCCO1	REAL300018642640	0	59	0.0	-47.03	445.90	10.25	-36.78
CC1=CC2=CC=CC(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)=C2O1	REAL300018642641	0	46	0.0	-37.47	357.45	10.77	-26.70
O=C([O-])C1(C[NH2+]CC2=CC=CC(F)=C2C(F)(F)F)CC2(CCC2)C1	REAL300018642642	0	43	0.0	-38.21	342.26	10.72	-27.49
O=C([O-])C1(C[NH2+]CC2=C(F)C=CC=C2OCC(F)(F)F)CC2(CCC2)C1	REAL300018642643	0	47	0.0	-37.31	383.35	10.39	-26.92
O=C([O-])C1(C[NH2+]CC2=CON=C2C2CCC2)CC2(CCC2)C1	REAL300018642644	0	46	0.0	-44.64	353.14	9.69	-34.95
O=C([O-])C1(C[NH2+]CC2=CC=C(C(F)(F)F)C=C2F)CC2(CCC2)C1	REAL300018642645	0	43	0.0	-42.15	355.23	10.70	-31.45
CC(C)OC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1F	REAL300018642646	0	50	0.0	-48.07	383.72	10.55	-37.52
CC1=NN(C2CCCC2)C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300018642647	0	53	0.0	-43.41	396.30	10.70	-32.71
O=C([O-])C1(C[NH2+]CC2=CC=NN2CC(F)F)CC2(CCC2)C1	REAL300018642648	0	43	0.0	-44.84	340.23	8.11	-36.73
O=C([O-])C1(C[NH2+]CC2=CN(C3=CC=CC(F)=C3)N=C2)CC2(CCC2)C1	REAL300018642649	0	47	0.0	-45.87	373.45	10.89	-34.98
O=C([O-])C1(C[NH2+]CC2=NN(C3CCC3)C=C2)CC2(CCC2)C1	REAL300018642650	0	47	0.0	-46.86	357.07	9.28	-37.58
O=C([O-])C1(C[NH2+]CC2=NN(CC(F)F)C=C2)CC2(CCC2)C1	REAL300018642651	0	43	0.0	-48.35	347.21	8.56	-39.79
O=C([O-])C1(C[NH2+]CC2=NN(C3CC3(F)F)C=C2)CC2(CCC2)C1	REAL300018642652	0	44	0.0	-49.26	354.36	9.06	-40.20
O=C([O-])C1(C[NH2+]CC2=CC(Br)=CC3=CC=CN=C32)CC2(CCC2)C1	REAL300018642653	0	45	0.0	-36.65	369.30	10.73	-25.92
O=C([O-])C1(C[NH2+]CC2=NN(C3CCCC3)C=C2)CC2(CCC2)C1	REAL300018642654	0	50	0.0	-42.31	374.24	9.97	-32.34
O=C([O-])C1(C[NH2+]CC2=C3OC=CC3=C(F)C=C2)CC2(CCC2)C1	REAL300018642655	0	43	0.0	-43.87	344.70	10.06	-33.81
O=C([O-])C1(C[NH2+]CC2=C3OC=CC3=CC(Cl)=C2)CC2(CCC2)C1	REAL300018642656	0	43	0.0	-44.36	352.45	10.36	-34.00
COC1=CC=CC(CN2CCC([NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)CC2)=C1	REAL300018642657	0	59	0.0	-37.09	430.00	9.46	-27.63
COC1=CC=C2SC(C[NH2+]CC3(C(=O)[O-])CC4(CCC4)C3)=NC2=C1	REAL300018642658	0	46	0.0	-40.64	369.64	8.34	-32.30
O=C([O-])C1(C[NH2+]CC2=CN=C3C=C(Br)C=CN23)CC2(CCC2)C1	REAL300018642659	0	43	0.0	-48.33	359.10	10.72	-37.61
CC1=CC(Br)=CC(C)=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642660	0	46	0.0	-40.41	362.90	11.28	-29.13
CN1N=C(C[NH2+]CC2(C(=O)[O-])CC3(CCC3)C2)C=C1C1=CC=CO1	REAL300018642661	0	47	0.0	-46.14	369.84	8.94	-37.20
O=C([O-])C1(C[NH2+]CC2=C(Cl)C=CC3=C2OCO3)CC2(CCC2)C1	REAL300018642662	0	43	0.0	-36.10	348.31	8.69	-27.41
O=C([O-])C1(C[NH2+]CC2=CC=C(C3CCCCC3)C=C2)CC2(CCC2)C1	REAL300018642663	0	56	0.0	-39.10	410.05	13.42	-25.68
CC1=NN(C2CCC2)C=C1C[NH2+]CC1(C(=O)[O-])CC2(CCC2)C1	REAL300018642664	0	50	0.0	-45.67	376.66	9.96	-35.71
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CC(OC1=CC=C(C[NH2+]CCC2CCCCC2(F)F)C=C1)C(=O)[O-]	REAL300018642712	0	49	0.0	-82.75	382.02	10.70	-72.05
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CC1C(CC(=O)[O-])CCC1[NH2+]CCC1CCCCC1(F)F	REAL300018642722	0	48	0.0	-70.37	353.88	9.88	-60.49
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CC(CCCC(C)(C)C(=O)[O-])[NH2+]CCC1CCCCC1(F)F	REAL300018642728	0	53	0.0	-74.20	385.30	10.77	-63.43
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O=C([O-])C1=CC(C[NH2+]CCC2CCCCC2(F)F)=CC=C1F	REAL300018642733	0	42	0.0	-81.90	337.95	9.85	-72.05
O=C([O-])C1=CC2=C(SC(C[NH2+]CCC3CCCCC3(F)F)=C2)S1	REAL300018642734	0	42	0.0	-84.98	361.65	10.52	-74.46
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CC(OC1=CC=C(Cl)C=C1C[NH2+]CCC1CCCCC1(F)F)C(=O)[O-]	REAL300018642736	0	49	0.0	-54.73	397.70	11.25	-43.48
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O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH2+]CCC2CCCCC2(F)F)C1	REAL300018642743	0	49	0.0	-84.59	380.22	9.73	-74.86
O=C([O-])C1=CC(C[NH2+]CCC2CCCCC2(F)F)=CC(C(F)(F)F)=C1	REAL300018642744	0	45	0.0	-74.80	372.44	10.83	-63.97
O=C([O-])C1=CC=C(O)C(C[NH2+]CCC2CCCCC2(F)F)=C1	REAL300018642745	0	43	0.0	-72.72	340.99	7.22	-65.50
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O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CC3=CC=CC4=C3CCCC4)O2)C=C1	REAL300018642750	0	50	0.0	-84.32	396.61	13.02	-71.30
O=C([O-])C1=CC=C(C2=CC=C(CNCC3=CC=CC4=C3CCCC4)O2)C=C1	REAL300018642750	1	49	-1.0	-49.49	393.58	11.66	-37.83
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CC3=CC=CC4=C3CCCC4)O2)C=C1	REAL300018642751	0	50	0.0	-84.32	396.61	13.02	-71.30
O=C([O-])C1=CC=C(C2=CC=C(CNCC3=CC=CC4=C3CCCC4)O2)C=C1	REAL300018642751	1	49	-1.0	-49.49	393.58	11.66	-37.83
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[NH2+]CC1=CC=CC2=C1CCCC2	REAL300018642752	0	50	0.0	-54.59	391.23	12.40	-42.19
CC1=CC(C[NH2+]CC2=CC=CC3=C2CCCC3)=CC(C)=C1OCC(=O)[O-]	REAL300018642753	0	53	0.0	-84.54	411.80	13.01	-71.53
O=C([O-])CCC[NH+]1CCC([NH2+]CC2=CC=CC3=C2CCCC3)CC1	REAL300018642754	0	55	1.0	-118.88	393.91	11.94	-106.94
O=C([O-])CCC[NH+]1CCC(NCC2=CC=CC3=C2CCCC3)CC1	REAL300018642754	1	54	0.0	-55.78	392.64	10.73	-45.05
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CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+]CC1=CC=CC2=C1CCCC2	REAL300018642755	0	52	0.0	-74.18	399.94	10.88	-63.30
O=C([O-])COC1=CC=C(C[NH2+]CC2=CC=CC3=C2CCCC3)C=C1	REAL300018642756	0	47	0.0	-80.32	367.73	11.45	-68.87
O=C([O-])COC1=CC=C(C[NH2+]CC2=CC=CC3=C2CCCC3)C=C1	REAL300018642757	0	47	0.0	-80.32	367.73	11.45	-68.87
O=C([O-])C1=CC(C[NH2+]CC2=CC=CC3=C2CCCC3)=CS1	REAL300018642758	0	40	0.0	-71.64	327.15	10.24	-61.40
O=C([O-])CC1CCC([NH2+]CC2=CC=CC3=C2CCCC3)CC1	REAL300018642759	0	49	0.0	-66.30	352.87	11.18	-55.12
CC(OC1=CC=C(C[NH2+]CC2=CC=CC3=C2CCCC3)C=C1)C(=O)[O-]	REAL300018642760	0	50	0.0	-81.25	385.60	12.05	-69.20
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CC2=CC=CC3=C2CCCC3)C=C1	REAL300018642761	0	50	0.0	-80.06	395.23	11.18	-68.88
CC1CC([NH2+]CC2=CC=CC3=C2CCCC3)CCC1C(=O)[O-]	REAL300018642762	0	49	0.0	-53.71	345.25	10.85	-42.86
O=C([O-])C=CC1=CC=C(C[NH2+]CC2=CC=CC3=C2CCCC3)O1	REAL300018642763	0	44	0.0	-82.50	353.92	9.27	-73.23
O=C([O-])C=CC1=CC=C(CNCC2=CC=CC3=C2CCCC3)O1	REAL300018642763	1	43	-1.0	-54.66	353.92	7.85	-46.81
O=C([O-])C(F)(F)C1CCCC([NH2+]CC2=CC=CC3=C2CCCC3)C1	REAL300018642764	0	49	0.0	-62.88	359.12	11.54	-51.34
O=C([O-])C(F)(F)C1CCC([NH2+]CC2=CC=CC3=C2CCCC3)C1	REAL300018642765	0	46	0.0	-65.06	347.80	10.86	-54.20
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=CC3=C2CCCC3)C=C1Cl	REAL300018642766	0	43	0.0	-81.81	349.12	11.57	-70.24
CC(CC(C)(C)CC(=O)[O-])[NH2+]CC1=CC=CC2=C1CCCC2	REAL300018642767	0	51	0.0	-57.92	351.92	11.25	-46.67
CC1C(CC(=O)[O-])CCC1[NH2+]CC1=CC=CC2=C1CCCC2	REAL300018642768	0	49	0.0	-67.76	358.48	11.27	-56.49
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=CC3=C2CCCC3)C(C(F)(F)F)=C1	REAL300018642769	0	46	0.0	-75.29	365.04	12.23	-63.06
O=C([O-])C1=CC=C(C[NH2+]CC2=CC=CC3=C2CCCC3)C=C1Br	REAL300018642770	0	43	0.0	-80.43	352.86	11.67	-68.76
CCC1=C(C(=O)[O-])C=C(C[NH2+]CC2=CC=CC3=C2CCCC3)O1	REAL300018642771	0	46	0.0	-71.13	359.16	10.92	-60.21
CCC1=C(C(=O)[O-])C=C(CNCC2=CC=CC3=C2CCCC3)O1	REAL300018642771	1	45	-1.0	-50.13	359.16	9.50	-40.63
O=C([O-])CCCC1CCCC([NH2+]CC2=CC=CC3=C2CCCC3)C1	REAL300018642772	0	55	0.0	-72.64	396.72	12.72	-59.92
CC(CCCC(C)(C)C(=O)[O-])[NH2+]CC1=CC=CC2=C1CCCC2	REAL300018642773	0	54	0.0	-71.75	389.10	12.13	-59.62
O=C([O-])CN1C=C(C[NH2+]CC2=CC=CC3=C2CCCC3)C(C2=CC=CC=C2)=N1	REAL300018642774	0	53	0.0	-72.67	415.87	12.75	-59.92
O=C([O-])C1(C2=CC=CC=C2)CC([NH2+]CC2=CC=CC3=C2CCCC3)C1	REAL300018642775	0	50	0.0	-40.34	372.54	12.98	-27.36
O=C([O-])CCC1=CC=C(C[NH2+]CC2=CC=CC3=C2CCCC3)O1	REAL300018642776	0	46	0.0	-71.61	361.41	11.07	-60.54
O=C([O-])CCC1=CC=C(CNCC2=CC=CC3=C2CCCC3)O1	REAL300018642776	1	45	-1.0	-46.07	361.42	9.63	-36.44
O=C([O-])C1=CC(C[NH2+]CC2=CC=CC3=C2CCCC3)=CC=C1F	REAL300018642777	0	43	0.0	-79.48	341.16	11.21	-68.27
O=C([O-])C1=CC2=C(SC(C[NH2+]CC3=CC=CC4=C3CCCC4)=C2)S1	REAL300018642778	0	43	0.0	-83.32	364.86	11.87	-71.45
O=C([O-])C1=C2N=CC(C[NH2+]CC3=CC=CC4=C3CCCC4)=CN2N=C1	REAL300018642779	0	45	0.0	-101.36	359.42	10.13	-91.23
O=C([O-])C1=C2N=CC(CNCC3=CC=CC4=C3CCCC4)=CN2N=C1	REAL300018642779	1	44	-1.0	-61.12	356.39	8.76	-52.36
CC(OC1=CC=C(Cl)C=C1C[NH2+]CC1=CC=CC2=C1CCCC2)C(=O)[O-]	REAL300018642780	0	50	0.0	-52.43	400.91	12.60	-39.83
CC(OC1=CC=C(Cl)C=C1CNCC1=CC=CC2=C1CCCC2)C(=O)[O-]	REAL300018642780	1	49	-1.0	-45.38	400.92	11.14	-34.24
O=C([O-])C1=CC(F)=C(CNCC2=CC=CC3=C2CCCC3)C(F)=C1	REAL300018642781	0	42	-1.0	-41.94	347.18	9.80	-32.14
O=C([O-])C1=CC(F)=C(C[NH2+]CC2=CC=CC3=C2CCCC3)C(F)=C1	REAL300018642781	1	43	0.0	-65.24	347.18	11.23	-54.01
O=C([O-])C1=CN2C(C[NH2+]CC3=CC=CC4=C3CCCC4)=CN=C2C=C1	REAL300018642782	0	46	0.0	-64.41	363.46	11.60	-52.81
CC1=CC(C(=O)[O-])=NC=C1C[NH2+]CC1=CC=CC2=C1CCCC2	REAL300018642783	0	45	0.0	-85.25	347.54	10.01	-75.24
O=C([O-])C1=CN=C2C(C[NH2+]CC3=CC=CC4=C3CCCC4)=CC=CN12	REAL300018642784	0	46	0.0	-81.35	362.33	10.89	-70.46
O=C([O-])C1=CC=CC(C[NH2+]CC2=CC=CC3=C2CCCC3)=C1Br	REAL300018642785	0	43	0.0	-67.91	347.88	11.60	-56.31
O=C([O-])C1=CC=CC(CNCC2=CC=CC3=C2CCCC3)=C1Br	REAL300018642785	1	42	-1.0	-51.07	347.04	10.18	-40.89
O=C([O-])[C@H]1C[C@H](N2C=CC(CNCC3=CC=CC4=C3CCCC4)=N2)C1	REAL300018642786	0	49	-1.0	-44.95	380.56	9.39	-35.56
O=C([O-])[C@H]1C[C@H](N2C=CC(C[NH2+]CC3=CC=CC4=C3CCCC4)=N2)C1	REAL300018642786	1	50	0.0	-70.80	383.49	10.77	-60.03
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH2+]CC2=CC=CC3=C2CCCC3)C1	REAL300018642787	0	50	0.0	-82.65	384.44	11.09	-71.56
O=C([O-])[C@H]1C[C@H](N2N=CC=C2CNCC2=CC=CC3=C2CCCC3)C1	REAL300018642787	1	49	-1.0	-49.68	381.46	9.69	-39.99
O=C([O-])C1=CC(C[NH2+]CC2=CC=CC3=C2CCCC3)=CC(C(F)(F)F)=C1	REAL300018642788	0	46	0.0	-73.03	375.66	12.17	-60.86
O=C([O-])C1=CC=C(O)C(C[NH2+]CC2=CC=CC3=C2CCCC3)=C1	REAL300018642789	0	44	0.0	-70.25	344.20	8.57	-61.68
O=C([O-])C1=CC(Br)=CC(C[NH2+]CC2=CC=CC3=C2CCCC3)=C1	REAL300018642790	0	43	0.0	-71.79	357.91	11.78	-60.01
CN1N=C(C(F)F)C=C1CNCC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1	REAL300018642791	0	42	-1.0	-58.05	370.00	8.37	-49.68
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1	REAL300018642791	1	43	0.0	-74.22	373.15	9.73	-64.49
CN1N=C(C(F)F)C=C1C[NH2+]C1CCN(CC(=O)[O-])CC1	REAL300018642792	0	41	0.0	-74.92	329.40	4.47	-70.45
CN1N=C(C(F)F)C=C1CNCC1=CN(CC(=O)[O-])N=N1	REAL300018642793	0	34	-1.0	-52.57	310.56	2.68	-49.89
CN1N=C(C(F)F)C=C1CNCC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018642794	0	42	-1.0	-54.59	374.77	7.74	-46.85
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018642794	1	43	0.0	-95.14	376.91	9.07	-86.07
CN1N=C(C(F)F)C=C1CNCC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018642795	0	42	-1.0	-54.59	374.77	7.74	-46.85
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018642795	1	43	0.0	-95.14	376.91	9.07	-86.07
CN1N=C(C(F)F)C=C1CNCC1=CN(C2=CC=CC=C2)N=C1C(=O)[O-]	REAL300018642796	0	42	-1.0	-62.21	368.38	7.10	-55.11
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CN(C2=CC=CC=C2)N=C1C(=O)[O-]	REAL300018642796	1	43	0.0	-65.95	371.75	8.45	-57.50
CC1=CC(C[NH2+]CC2=CC(C(F)F)=NN2C)=CC(C)=C1OCC(=O)[O-]	REAL300018642797	0	46	0.0	-94.48	389.85	8.94	-85.54
CC1=CC(CNCC2=CC(C(F)F)=NN2C)=CC(C)=C1OCC(=O)[O-]	REAL300018642797	1	45	-1.0	-55.31	388.50	7.71	-47.60
CN1N=C(C(F)F)C=C1CNC1CC[NH+](CCCC(=O)[O-])CC1	REAL300018642798	0	47	0.0	-64.32	372.85	6.85	-57.47
CC1=NN(CCC(=O)[O-])C(C)=C1CNCC1=CC(C(F)F)=NN1C	REAL300018642799	0	44	-1.0	-49.96	379.19	5.62	-44.34
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+]CC1=CC(C(F)F)=NN1C	REAL300018642799	1	45	0.0	-83.49	380.29	6.92	-76.57
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CC=C(OCC(=O)[O-])C=C1	REAL300018642800	0	40	0.0	-90.27	348.09	7.55	-82.72
CN1N=C(C(F)F)C=C1CNCC1=CC=C(OCC(=O)[O-])C=C1	REAL300018642800	1	39	-1.0	-51.79	344.88	6.14	-45.65
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CC=C(OCC(=O)[O-])C=C1	REAL300018642801	0	40	0.0	-90.27	348.09	7.55	-82.72
CN1N=C(C(F)F)C=C1CNCC1=CC=C(OCC(=O)[O-])C=C1	REAL300018642801	1	39	-1.0	-51.79	344.88	6.14	-45.65
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CSC(C(=O)[O-])=C1	REAL300018642802	0	33	0.0	-83.98	307.14	6.35	-77.63
CN1N=C(C(F)F)C=C1CNCC1=CSC(C(=O)[O-])=C1	REAL300018642802	1	32	-1.0	-51.15	304.67	4.95	-46.20
CN1N=C(C(F)F)C=C1C[NH2+]C1CCC(CC(=O)[O-])CC1	REAL300018642803	0	42	0.0	-75.64	326.79	7.42	-68.22
CC(OC1=CC=C(C[NH2+]CC2=CC(C(F)F)=NN2C)C=C1)C(=O)[O-]	REAL300018642804	0	43	0.0	-91.19	365.98	8.14	-83.05
CC(OC1=CC=C(CNCC2=CC(C(F)F)=NN2C)C=C1)C(=O)[O-]	REAL300018642804	1	42	-1.0	-52.25	362.75	6.73	-45.52
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CC2=CC(C(F)F)=NN2C)C=C1	REAL300018642805	0	43	0.0	-86.45	375.55	7.21	-79.24
COC1=C2OC(C(=O)[O-])=CC2=C(CNCC2=CC(C(F)F)=NN2C)C=C1	REAL300018642805	1	42	-1.0	-58.48	372.39	5.86	-52.62
CC1CC([NH2+]CC2=CC(C(F)F)=NN2C)CCC1C(=O)[O-]	REAL300018642806	0	42	0.0	-80.04	325.22	6.85	-73.19
CN1N=C(C(F)F)C=C1CNCC1=CC=C(C=CC(=O)[O-])O1	REAL300018642807	0	36	-1.0	-58.09	332.14	3.98	-54.11
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CC=C(C=CC(=O)[O-])O1	REAL300018642807	1	37	0.0	-93.86	334.28	5.31	-88.55
CN1N=C(C(F)F)C=C1C[NH2+]C1CCCC(C(F)(F)C(=O)[O-])C1	REAL300018642808	0	42	0.0	-77.16	345.65	7.44	-69.72
CN1N=C(C(F)F)C=C1C[NH2+]C1CCC(C(F)(F)C(=O)[O-])C1	REAL300018642809	0	39	0.0	-76.71	329.32	6.95	-69.76
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300018642810	0	36	0.0	-94.20	329.02	7.64	-86.56
CN1N=C(C(F)F)C=C1CNCC1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300018642810	1	35	-1.0	-55.68	325.86	6.28	-49.40
CC(CC(C)(C)CC(=O)[O-])[NH2+]CC1=CC(C(F)F)=NN1C	REAL300018642811	0	44	0.0	-65.48	335.21	7.52	-57.96
CC1C(CC(=O)[O-])CCC1[NH2+]CC1=CC(C(F)F)=NN1C	REAL300018642812	0	42	0.0	-76.18	332.37	7.74	-68.44
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])C=C1C(F)(F)F	REAL300018642813	0	39	0.0	-86.99	344.93	8.30	-78.69
CN1N=C(C(F)F)C=C1CNCC1=CC=C(C(=O)[O-])C=C1C(F)(F)F	REAL300018642813	1	38	-1.0	-52.72	343.86	7.37	-45.35
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CC=C(C(=O)[O-])C(Br)=C1	REAL300018642814	0	36	0.0	-92.72	332.75	7.73	-84.99
CN1N=C(C(F)F)C=C1CNCC1=CC=C(C(=O)[O-])C(Br)=C1	REAL300018642814	1	35	-1.0	-54.72	329.60	6.37	-48.35
CCC1=C(C(=O)[O-])C=C(CNCC2=CC(C(F)F)=NN2C)O1	REAL300018642815	0	38	-1.0	-55.35	335.89	5.64	-49.71
CCC1=C(C(=O)[O-])C=C(C[NH2+]CC2=CC(C(F)F)=NN2C)O1	REAL300018642815	1	39	0.0	-82.42	339.05	6.99	-75.43
CN1N=C(C(F)F)C=C1C[NH2+]C1CCCC(CCCC(=O)[O-])C1	REAL300018642816	0	48	0.0	-80.59	370.70	9.01	-71.58
CC(CCCC(C)(C)C(=O)[O-])[NH2+]CC1=CC(C(F)F)=NN1C	REAL300018642817	0	47	0.0	-80.96	369.46	8.17	-72.79
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CN(CC(=O)[O-])N=C1C1=CC=CC=C1	REAL300018642818	0	46	0.0	-82.01	396.26	8.80	-73.21
CN1N=C(C(F)F)C=C1CNCC1=CN(CC(=O)[O-])N=C1C1=CC=CC=C1	REAL300018642818	1	45	-1.0	-60.02	388.31	8.41	-51.61
CN1N=C(C(F)F)C=C1C[NH2+]C1CC(C(=O)[O-])(C2=CC=CC=C2)C1	REAL300018642819	0	43	0.0	-43.59	356.48	9.03	-34.56
CN1N=C(C(F)F)C=C1CNCC1=CC=C(CCC(=O)[O-])O1	REAL300018642820	0	38	-1.0	-51.48	338.94	5.77	-45.71
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CC=C(CCC(=O)[O-])O1	REAL300018642820	1	39	0.0	-82.24	341.77	7.10	-75.14
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CC=C(F)C(C(=O)[O-])=C1	REAL300018642821	0	36	0.0	-92.72	321.05	7.27	-85.45
CN1N=C(C(F)F)C=C1CNCC1=CC=C(F)C(C(=O)[O-])=C1	REAL300018642821	1	35	-1.0	-59.23	317.90	5.92	-53.31
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CC2=C(S1)SC(C(=O)[O-])=C2	REAL300018642822	0	36	0.0	-95.25	344.75	7.94	-87.31
CN1N=C(C(F)F)C=C1CNCC1=CC2=C(S1)SC(C(=O)[O-])=C2	REAL300018642822	1	35	-1.0	-53.46	342.38	6.57	-46.89
CN1N=C(C(F)F)C=C1CNCC1=CN2N=CC(C(=O)[O-])=C2N=C1	REAL300018642823	0	37	-1.0	-69.53	336.15	4.84	-64.69
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CN2N=CC(C(=O)[O-])=C2N=C1	REAL300018642823	1	38	0.0	-113.76	339.31	6.20	-107.56
CC(OC1=CC=C(Cl)C=C1CNCC1=CC(C(F)F)=NN1C)C(=O)[O-]	REAL300018642824	0	42	-1.0	-42.73	378.11	7.24	-35.49
CC(OC1=CC=C(Cl)C=C1C[NH2+]CC1=CC(C(F)F)=NN1C)C(=O)[O-]	REAL300018642824	1	43	0.0	-56.29	381.26	8.64	-47.65
CN1N=C(C(F)F)C=C1CNCC1=C(F)C=C(C(=O)[O-])C=C1F	REAL300018642825	0	35	-1.0	-46.02	324.70	5.94	-40.08
CN1N=C(C(F)F)C=C1CNCC1=CN=C2C=CC(C(=O)[O-])=CN12	REAL300018642826	0	38	-1.0	-49.49	340.20	6.30	-43.19
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CN=C2C=CC(C(=O)[O-])=CN12	REAL300018642826	1	39	0.0	-77.32	343.36	7.67	-69.65
CC1=CC(C(=O)[O-])=NC=C1C[NH2+]CC1=CC(C(F)F)=NN1C	REAL300018642827	0	38	0.0	-95.95	327.90	6.04	-89.91
CC1=CC(C(=O)[O-])=NC=C1CNCC1=CC(C(F)F)=NN1C	REAL300018642827	1	37	-1.0	-58.77	327.06	4.84	-53.93
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CC=CN2C(C(=O)[O-])=CN=C12	REAL300018642828	0	39	0.0	-93.81	342.65	6.93	-86.88
CN1N=C(C(F)F)C=C1CNCC1=CC=CN2C(C(=O)[O-])=CN=C12	REAL300018642828	1	38	-1.0	-63.47	339.50	5.57	-57.90
CN1N=C(C(F)F)C=C1CNCC1=CC=CC(C(=O)[O-])=C1Br	REAL300018642829	0	35	-1.0	-50.67	325.27	6.26	-44.41
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CC=CC(C(=O)[O-])=C1Br	REAL300018642829	1	36	0.0	-74.58	328.23	7.64	-66.94
CN1N=C(C(F)F)C=C1CNCC1=NN([C@H]2C[C@H](C(=O)[O-])C2)C=C1	REAL300018642830	0	42	-1.0	-48.68	361.76	5.47	-43.21
CN1N=C(C(F)F)C=C1CNCC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1	REAL300018642831	0	42	-1.0	-56.54	361.12	5.78	-50.76
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1	REAL300018642831	1	43	0.0	-93.98	364.06	7.11	-86.87
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018642832	0	39	0.0	-83.65	355.55	8.24	-75.41
CN1N=C(C(F)F)C=C1CNCC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018642832	1	38	-1.0	-50.49	352.40	6.89	-43.60
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CC(C(=O)[O-])=CC=C1O	REAL300018642833	0	37	0.0	-78.03	324.56	4.61	-73.42
CN1N=C(C(F)F)C=C1C[NH2+]CC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300018642834	0	36	0.0	-82.28	337.80	7.85	-74.43
CN1N=C(C(F)F)C=C1CNCC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300018642834	1	35	-1.0	-51.03	334.65	6.49	-44.54
CC1(C(F)(F)F)CC[NH+](CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018642835	0	39	0.0	-80.92	306.17	9.93	-70.99
CC1(C(F)(F)F)CC[NH+](CC2=CC=C(C3=CC=CC=C3C(=O)[O-])O2)CC1	REAL300018642836	0	46	0.0	-64.39	363.27	12.54	-51.85
CC1=C(C(=O)[O-])C=C(C[NH+]2CCC(C)(C(F)(F)F)CC2)O1	REAL300018642837	0	39	0.0	-69.95	308.70	9.05	-60.90
CC1=C(C(=O)[O-])C=C(CN2CCC(C)(C(F)(F)F)CC2)O1	REAL300018642837	1	38	-1.0	-49.89	305.74	6.71	-43.18
CC1(C(F)(F)F)CCN(CC2=CN(CC(=O)[O-])N=N2)CC1	REAL300018642838	0	37	-1.0	-47.65	300.91	4.54	-43.11
CC1(C(F)(F)F)CC[NH+](CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)CC1	REAL300018642839	0	46	0.0	-83.88	367.00	11.88	-72.00
CC1(C(F)(F)F)CC[NH+](CC2=CC=C(C3=CC=C(C(=O)[O-])C=C3)O2)CC1	REAL300018642840	0	46	0.0	-83.88	367.00	11.88	-72.00
CC1(C(F)(F)F)CC[NH+](CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300018642841	0	39	0.0	-73.68	306.13	9.92	-63.76
CC1(C(F)(F)F)CC[NH+](CC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])CC1	REAL300018642842	0	46	0.0	-57.34	363.42	11.25	-46.09
CC1(C(F)(F)F)CCN(CC2=CN(C3=CC=CC=C3)N=C2C(=O)[O-])CC1	REAL300018642842	1	45	-1.0	-61.44	363.32	8.93	-52.51
CC1=CC(C[NH+]2CCC(C)(C(F)(F)F)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300018642843	0	49	0.0	-83.22	379.23	11.70	-71.52
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH+]1CCC(C)(C(F)(F)F)CC1	REAL300018642844	0	48	0.0	-72.89	366.61	9.50	-63.39
CC1=NN(CCC(=O)[O-])C(C)=C1CN1CCC(C)(C(F)(F)F)CC1	REAL300018642844	1	47	-1.0	-46.15	364.02	7.23	-38.92
CC1(C(F)(F)F)CC[NH+](CC2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300018642845	0	43	0.0	-78.97	337.24	10.21	-68.76
CC1(C(F)(F)F)CC[NH+](CC2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300018642846	0	43	0.0	-78.97	337.24	10.21	-68.76
CC1(C(F)(F)F)CC[NH+](CC2=CSC(C(=O)[O-])=C2)CC1	REAL300018642847	0	36	0.0	-71.75	296.96	9.05	-62.70
CC1(C(F)(F)F)CCN(CC2=CSC(C(=O)[O-])=C2)CC1	REAL300018642847	1	35	-1.0	-48.82	294.95	6.78	-42.04
CC1(C(F)(F)F)CC[NH+](CC2=CC=CC(C(=O)[O-])=N2)CC1	REAL300018642848	0	38	0.0	-71.95	302.97	8.14	-63.81
CC1(C(F)(F)F)CCN(CC2=CC=CC(C(=O)[O-])=N2)CC1	REAL300018642848	1	37	-1.0	-52.77	299.58	6.06	-46.71
CC(OC1=CC=C(C[NH+]2CCC(C)(C(F)(F)F)CC2)C=C1)C(=O)[O-]	REAL300018642849	0	46	0.0	-80.00	355.38	10.85	-69.15
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH+]2CCC(C)(C(F)(F)F)CC2)C=C1	REAL300018642850	0	46	0.0	-78.35	358.14	9.67	-68.68
CC1(C(F)(F)F)CC[NH+](CC2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300018642851	0	40	0.0	-82.46	324.35	8.12	-74.34
CC1(C(F)(F)F)CCN(CC2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300018642851	1	39	-1.0	-52.79	321.95	5.80	-46.99
CC1=C(C[NH+]2CCC(C)(C(F)(F)F)CC2)C=C(C(=O)[O-])O1	REAL300018642852	0	39	0.0	-73.50	309.44	9.15	-64.35
CC1=C(CN2CCC(C)(C(F)(F)F)CC2)C=C(C(=O)[O-])O1	REAL300018642852	1	38	-1.0	-51.11	310.61	6.97	-44.14
CC1=C(C(=O)[O-])OC(C[NH+]2CCC(C)(C(F)(F)F)CC2)=C1	REAL300018642853	0	39	0.0	-71.77	307.82	9.11	-62.66
CC1=C(C(=O)[O-])OC(CN2CCC(C)(C(F)(F)F)CC2)=C1	REAL300018642853	1	38	-1.0	-52.47	305.47	6.83	-45.64
CC1(C(F)(F)F)CC[NH+](CC2=CC=C(C(=O)[O-])C(Cl)=C2)CC1	REAL300018642854	0	39	0.0	-80.33	318.94	10.37	-69.96
CC1(C(F)(F)F)CCN(CC2=CC=C(C(=O)[O-])C(Cl)=C2)CC1	REAL300018642854	1	38	-1.0	-48.85	315.86	7.93	-40.92
CC1(C(F)(F)F)CC[NH+](CC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)CC1	REAL300018642855	0	42	0.0	-73.02	334.63	10.82	-62.20
CC1(C(F)(F)F)CCN(CC2=CC=C(C(=O)[O-])C=C2C(F)(F)F)CC1	REAL300018642855	1	41	-1.0	-48.17	336.00	9.90	-38.27
CN1C=C(C[NH+]2CCC(C)(C(F)(F)F)CC2)C(C(=O)[O-])=N1	REAL300018642856	0	39	0.0	-55.91	308.41	7.86	-48.05
CN1C=C(CN2CCC(C)(C(F)(F)F)CC2)C(C(=O)[O-])=N1	REAL300018642856	1	38	-1.0	-59.74	305.89	5.38	-54.36
CC1(C(F)(F)F)CCN(CC2=CC=C(C(=O)[O-])C(Br)=C2)CC1	REAL300018642857	0	38	-1.0	-47.81	319.59	8.03	-39.78
CC1(C(F)(F)F)CC[NH+](CC2=CC=C(C(=O)[O-])C(Br)=C2)CC1	REAL300018642857	1	39	0.0	-79.03	322.68	10.46	-68.57
CCC1=C(C(=O)[O-])C=C(C[NH+]2CCC(C)(C(F)(F)F)CC2)O1	REAL300018642858	0	42	0.0	-69.71	329.60	9.77	-59.94
CCC1=C(C(=O)[O-])C=C(CN2CCC(C)(C(F)(F)F)CC2)O1	REAL300018642858	1	41	-1.0	-50.56	327.17	7.50	-43.06
CC1(C(F)(F)F)CC[NH+](CC2=CN(CC(=O)[O-])N=C2C2=CC=CC=C2)CC1	REAL300018642859	0	49	0.0	-71.15	387.71	11.61	-59.54
CC1(C(F)(F)F)CC[NH+](CC2=CC=C(C(=O)[O-])C=N2)CC1	REAL300018642860	0	38	0.0	-71.62	301.84	8.49	-63.13
CC1(C(F)(F)F)CCN(CC2=CC=C(C(=O)[O-])C=N2)CC1	REAL300018642860	1	37	-1.0	-48.31	299.84	5.87	-42.44
CN1N=C(C(=O)[O-])C=C1CN1CCC(C)(C(F)(F)F)CC1	REAL300018642861	0	38	-1.0	-57.27	307.04	5.40	-51.87
CN1N=C(C(=O)[O-])C=C1C[NH+]1CCC(C)(C(F)(F)F)CC1	REAL300018642861	1	39	0.0	-83.77	302.47	7.54	-76.23
CC1(C(F)(F)F)CC[NH+](CC2=CC=C(CCC(=O)[O-])O2)CC1	REAL300018642862	0	42	0.0	-71.20	331.88	9.90	-61.30
CC1(C(F)(F)F)CCN(CC2=CC=C(CCC(=O)[O-])O2)CC1	REAL300018642862	1	41	-1.0	-44.50	329.46	7.59	-36.91
CC1(C(F)(F)F)CC[NH+](CC2=CC=C(F)C(C(=O)[O-])=C2)CC1	REAL300018642863	0	39	0.0	-78.24	310.99	10.00	-68.24
CC1(C(F)(F)F)CCN(CC2=CC=C(F)C(C(=O)[O-])=C2)CC1	REAL300018642863	1	38	-1.0	-55.60	308.64	7.74	-47.86
CC1(C(F)(F)F)CC[NH+](CC2=CC3=C(S2)SC(C(=O)[O-])=C3)CC1	REAL300018642864	0	39	0.0	-82.04	335.15	10.71	-71.33
CC1(C(F)(F)F)CCN(CC2=CN3N=CC(C(=O)[O-])=C3N=C2)CC1	REAL300018642865	0	40	-1.0	-61.59	325.26	6.38	-55.21
CC1(C(F)(F)F)CC[NH+](CC2=CN3N=CC(C(=O)[O-])=C3N=C2)CC1	REAL300018642865	1	41	0.0	-99.72	329.96	8.90	-90.82
CC1(C(F)(F)F)CC[NH+](CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300018642866	0	38	0.0	-83.95	302.24	8.20	-75.75
CC1(C(F)(F)F)CCN(CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300018642866	1	37	-1.0	-53.44	299.85	5.85	-47.59
CC(OC1=CC=C(Cl)C=C1CN1CCC(C)(C(F)(F)F)CC1)C(=O)[O-]	REAL300018642867	0	45	-1.0	-46.39	368.94	8.99	-37.40
CC(OC1=CC=C(Cl)C=C1C[NH+]1CCC(C)(C(F)(F)F)CC1)C(=O)[O-]	REAL300018642867	1	46	0.0	-53.25	371.65	11.39	-41.86
CC1(C(F)(F)F)CCN(CC2=C(F)C=C(C(=O)[O-])C=C2F)CC1	REAL300018642868	0	38	-1.0	-42.35	312.82	7.69	-34.66
CC1(C(F)(F)F)CC[NH+](CC2=C(F)C=C(C(=O)[O-])C=C2F)CC1	REAL300018642868	1	39	0.0	-64.38	315.10	9.95	-54.43
CC1(C(F)(F)F)CCN(CC2=CN=C3C=CC(C(=O)[O-])=CN23)CC1	REAL300018642869	0	41	-1.0	-46.17	332.04	8.10	-38.07
CC1(C(F)(F)F)CC[NH+](CC2=CN=C3C=CC(C(=O)[O-])=CN23)CC1	REAL300018642869	1	42	0.0	-64.91	334.43	10.36	-54.55
CC1=CC(C(=O)[O-])=NC=C1C[NH+]1CCC(C)(C(F)(F)F)CC1	REAL300018642870	0	41	0.0	-84.56	318.94	8.84	-75.72
CC1=CC(C(=O)[O-])=NC=C1CN1CCC(C)(C(F)(F)F)CC1	REAL300018642870	1	40	-1.0	-54.76	319.62	6.60	-48.16
CC1(C(F)(F)F)CC[NH+](CC2=CC=CN3C(C(=O)[O-])=CN=C23)CC1	REAL300018642871	0	42	0.0	-82.31	332.91	9.73	-72.58
CC1(C(F)(F)F)CCN(CC2=CC=CN3C(C(=O)[O-])=CN=C23)CC1	REAL300018642871	1	41	-1.0	-59.02	331.39	6.50	-52.52
CC1(C(F)(F)F)CC[NH+](CC2=CC=CC(C(=O)[O-])=C2Br)CC1	REAL300018642872	0	39	0.0	-68.50	318.69	10.46	-58.04
CC1(C(F)(F)F)CCN(CC2=CC=CC(C(=O)[O-])=C2Br)CC1	REAL300018642872	1	38	-1.0	-51.38	319.23	8.37	-43.01
CC1(C(F)(F)F)CCN(CC2=NN([C@H]3C[C@H](C(=O)[O-])C3)C=C2)CC1	REAL300018642873	0	45	-1.0	-45.25	350.66	7.32	-37.93
CC1(C(F)(F)F)CCN(CC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)CC1	REAL300018642874	0	45	-1.0	-49.96	342.63	7.23	-42.73
CC1(C(F)(F)F)CC[NH+](CC2=CC=NN2[C@H]2C[C@H](C(=O)[O-])C2)CC1	REAL300018642874	1	46	0.0	-81.88	354.63	9.89	-71.99
CC1(C(F)(F)F)CC[NH+](CC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)CC1	REAL300018642875	0	42	0.0	-71.07	345.50	10.99	-60.08
CC1(C(F)(F)F)CCN(CC2=CC(C(=O)[O-])=CC(C(F)(F)F)=C2)CC1	REAL300018642875	1	41	-1.0	-46.00	343.15	8.72	-37.28
CC1(C(F)(F)F)CC[NH+](CC2=CC(C(=O)[O-])=CC=C2O)CC1	REAL300018642876	0	40	0.0	-68.31	315.67	7.45	-60.86
CC1(C(F)(F)F)CCN(CC2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300018642877	0	38	-1.0	-46.72	325.40	8.32	-38.40
CC1(C(F)(F)F)CC[NH+](CC2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300018642877	1	39	0.0	-69.91	327.74	10.59	-59.32
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CN(C2=CC=C(F)C(Cl)=C2)N=N1	REAL300018642878	0	42	-1.0	-65.36	347.13	7.88	-57.48
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC(Cl)=CC2=C1OCC2	REAL300018642879	0	41	-1.0	-54.37	331.21	7.97	-46.40
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC(Cl)=CC2=C1OCC2	REAL300018642879	1	42	0.0	-34.40	329.58	10.09	-24.31
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC(Cl)=CC2=C1OCC2	REAL300018642879	1	42	0.0	-28.33	315.14	9.70	-18.63
COC1=CC=C(OC2=CC=C(C[N@@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])C=C2)C=C1	REAL300018642880	0	52	0.0	-32.31	387.74	11.42	-20.89
COC1=CC=C(OC2=CC=C(C[N@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])C=C2)C=C1	REAL300018642880	1	52	0.0	-38.21	396.57	11.93	-26.28
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CN(CC2=CC=CN=C2)N=N1	REAL300018642881	0	44	-1.0	-50.86	351.82	6.22	-44.64
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CN(C2=CC=C(Cl)C(Cl)=C2)N=N1	REAL300018642882	0	42	-1.0	-64.66	356.45	8.28	-56.38
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=C(OCC(F)(F)F)C(F)=C1	REAL300018642883	0	44	0.0	-46.58	354.28	10.50	-36.08
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=C(OCC(F)(F)F)C(F)=C1	REAL300018642883	1	44	0.0	-36.89	347.88	10.13	-26.76
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC=C(OCC(F)(F)F)C(F)=C1	REAL300018642883	1	43	-1.0	-49.24	353.62	8.62	-40.62
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC=CC1=CC=C(F)C=C1F	REAL300018642884	0	41	0.0	-40.51	321.96	11.23	-29.28
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC=CC1=CC=C(F)C=C1F	REAL300018642884	1	41	0.0	-36.11	314.11	10.82	-25.29
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC=CC1=CC=C(F)C=C1F	REAL300018642884	1	40	-1.0	-53.20	319.54	9.16	-44.04
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=C(Br)C=CS1	REAL300018642885	0	33	-1.0	-49.64	287.07	7.51	-42.13
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=C(Br)C=CS1	REAL300018642885	1	34	0.0	-32.94	289.11	9.49	-23.45
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=C(Br)C=CS1	REAL300018642885	1	34	0.0	-27.62	274.98	8.83	-18.79
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC(Br)=CC2=C1OCC2	REAL300018642886	0	41	-1.0	-54.19	335.78	8.08	-46.11
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC(Br)=CC2=C1OCC2	REAL300018642886	1	42	0.0	-34.08	334.14	10.20	-23.88
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC(Br)=CC2=C1OCC2	REAL300018642886	1	42	0.0	-28.19	319.70	9.80	-18.39
CC(C)C1=CC=C(CC[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300018642887	0	49	0.0	-36.34	351.93	12.08	-24.26
CC(C)C1=CC=C(CC[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300018642887	1	49	0.0	-37.32	361.65	12.66	-24.66
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CN=C(C2=CC=C(Cl)C=C2)S1	REAL300018642888	0	43	0.0	-33.59	358.33	11.33	-22.26
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CN=C(C2=CC=C(Cl)C=C2)S1	REAL300018642888	1	43	0.0	-30.40	354.48	10.97	-19.43
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CN=C(C2=CC=C(Cl)C=C2)S1	REAL300018642888	1	42	-1.0	-49.76	356.11	9.17	-40.59
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=C2C(=C1)CCN2CC1=CC=CC=C1	REAL300018642889	0	56	0.0	-36.84	416.71	13.44	-23.40
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=C2C(=C1)CCN2CC1=CC=CC=C1	REAL300018642889	1	56	0.0	-30.72	406.90	12.72	-18.00
CN(C)CC1=CN=C(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])S1	REAL300018642890	0	43	-1.0	-54.16	334.86	4.21	-49.95
C[NH+](C)CC1=CN=C(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])S1	REAL300018642890	1	44	0.0	-79.37	338.58	6.74	-72.63
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CN(C2=CC=C(C(F)(F)F)C=C2)N=C1	REAL300018642891	0	47	0.0	-37.24	377.73	12.14	-25.10
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CN(C2=CC=C(C(F)(F)F)C=C2)N=C1	REAL300018642891	1	47	0.0	-34.37	366.98	11.49	-22.88
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CN(C2=CC=C(C(F)(F)F)C=C2)N=C1	REAL300018642891	1	46	-1.0	-52.69	372.31	9.79	-42.90
CC1=CC=CC=C1N1C=C(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])N=N1	REAL300018642892	0	45	-1.0	-50.33	351.59	8.21	-42.12
COCCOCC1=CC=C(C[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300018642893	0	51	0.0	-33.73	381.60	9.33	-24.40
COCCOCC1=CC=C(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300018642893	1	51	0.0	-37.41	390.29	9.87	-27.54
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=C(C2CCCC2)C=C1	REAL300018642894	0	50	0.0	-34.40	363.01	13.10	-21.30
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=C(C2CCCC2)C=C1	REAL300018642894	1	50	0.0	-28.44	354.32	12.55	-15.89
CC1=C(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])N2C(C3CC3)=CSC2=N1	REAL300018642895	0	46	-1.0	-54.23	354.12	9.59	-44.64
CC1=C(C[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])N2C(C3CC3)=CSC2=N1	REAL300018642895	1	47	0.0	-29.55	349.39	11.31	-18.24
CC1=C(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])N2C(C3CC3)=CSC2=N1	REAL300018642895	1	47	0.0	-31.51	352.72	11.51	-20.00
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC=NN1C1CCCC1	REAL300018642896	0	46	-1.0	-50.10	334.17	7.65	-42.45
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=NN1C1CCCC1	REAL300018642896	1	47	0.0	-32.68	343.83	10.22	-22.46
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=NN1C1CCCC1	REAL300018642896	1	47	0.0	-30.25	338.93	9.91	-20.34
CC1=NN(C2=CC=CC(F)=C2)C=C1C[N@@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642897	0	47	0.0	-34.14	357.12	11.24	-22.90
CC1=NN(C2=CC=CC(F)=C2)C=C1C[N@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642897	1	47	0.0	-42.36	366.59	11.79	-30.57
CC1=NN(C2=CC=CC(F)=C2)C=C1CN1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642897	1	46	-1.0	-51.36	362.26	9.46	-41.90
CC1=CC(C[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])=CC=C1C(F)(F)F	REAL300018642898	0	43	0.0	-31.89	325.80	10.89	-21.00
CC1=CC(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])=CC=C1C(F)(F)F	REAL300018642898	1	43	0.0	-36.91	333.91	11.39	-25.52
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CN=NN1C1=CC=CC=C1	REAL300018642899	0	42	-1.0	-53.60	323.07	7.19	-46.41
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CN=NN1C1=CC=CC=C1	REAL300018642899	1	43	0.0	-34.67	328.04	9.47	-25.20
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CN=NN1C1=CC=CC=C1	REAL300018642899	1	43	0.0	-28.65	322.30	9.01	-19.64
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=C(OC2=CC=C(F)C=C2)N=C1	REAL300018642900	0	47	0.0	-36.98	372.44	10.22	-26.76
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=C(OC2=CC=C(F)C=C2)N=C1	REAL300018642900	1	47	0.0	-33.10	360.64	9.54	-23.56
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC=C(OC2=CC=C(F)C=C2)N=C1	REAL300018642900	1	46	-1.0	-49.39	369.25	8.19	-41.20
COC1=CC=C(C2=CC(C[N@@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])=CC3=C2OCO3)C=N1	REAL300018642901	0	53	0.0	-35.29	404.42	8.38	-26.91
COC1=CC=C(C2=CC(C[N@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])=CC3=C2OCO3)C=N1	REAL300018642901	1	53	0.0	-40.06	413.33	8.94	-31.12
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=C2OCCOC2=C1	REAL300018642902	0	43	0.0	-39.30	323.71	9.05	-30.25
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=C2OCCOC2=C1	REAL300018642902	1	43	0.0	-31.86	315.23	8.52	-23.34
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC=C2OCCOC2=C1	REAL300018642902	1	42	-1.0	-52.45	320.90	7.01	-45.44
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC=CC(Br)=C1	REAL300018642903	0	36	-1.0	-52.45	295.13	8.24	-44.21
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=CC(Br)=C1	REAL300018642903	1	37	0.0	-32.52	300.50	10.50	-22.02
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=CC(Br)=C1	REAL300018642903	1	37	0.0	-30.16	291.81	9.97	-20.19
COC1=CC=C(C[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1OC	REAL300018642904	0	45	0.0	-32.42	329.44	8.57	-23.85
COC1=CC=C(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1OC	REAL300018642904	1	45	0.0	-39.42	338.38	9.12	-30.30
COC1=CC=C(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1OC	REAL300018642904	1	44	-1.0	-52.86	335.22	7.06	-45.80
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=CC=C1C(F)(F)F	REAL300018642905	0	40	0.0	-40.58	302.93	10.62	-29.96
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=CC=C1C(F)(F)F	REAL300018642905	1	40	0.0	-40.11	298.27	10.21	-29.90
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC=CC=C1C(F)(F)F	REAL300018642905	1	39	-1.0	-49.80	291.70	7.45	-42.35
CCOC1=CC=C(C[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1OC	REAL300018642906	0	48	0.0	-32.25	351.32	9.49	-22.76
CCOC1=CC=C(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1OC	REAL300018642906	1	48	0.0	-37.23	360.23	10.05	-27.18
CCOC1=CC=C(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1OC	REAL300018642906	1	47	-1.0	-52.78	357.07	7.98	-44.80
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=C(C2=CC=C(F)C=C2)O1	REAL300018642907	0	44	0.0	-32.21	347.56	11.88	-20.33
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=C(C2=CC=C(F)C=C2)O1	REAL300018642907	1	44	0.0	-29.41	337.81	11.36	-18.05
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC(Br)=CS1	REAL300018642908	0	33	-1.0	-49.37	288.34	7.47	-41.90
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC(Br)=CS1	REAL300018642908	1	34	0.0	-33.40	291.43	9.58	-23.82
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC(Br)=CS1	REAL300018642908	1	34	0.0	-28.27	282.78	9.12	-19.15
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CSC(C2=CC=C(F)C=C2)=N1	REAL300018642909	0	42	-1.0	-49.39	347.95	8.84	-40.55
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CSC(C2=CC=C(F)C=C2)=N1	REAL300018642909	1	43	0.0	-29.90	351.61	10.92	-18.98
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CSC(C2=CC=C(F)C=C2)=N1	REAL300018642909	1	43	0.0	-28.52	342.97	10.26	-18.26
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=C(N2C=CC=N2)C=C1	REAL300018642910	0	44	0.0	-43.38	337.75	11.11	-32.27
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=C(N2C=CC=N2)C=C1	REAL300018642910	1	44	0.0	-33.70	326.17	10.47	-23.23
COC1=NC2=CC=CC=C2C=C1C[N@@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642911	0	46	0.0	-28.80	343.66	8.45	-20.35
COC1=NC2=CC=CC=C2C=C1C[N@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642911	1	46	0.0	-30.20	343.54	8.93	-21.27
COC1=NC2=CC=CC=C2C=C1CN1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642911	1	45	-1.0	-56.71	350.55	6.82	-49.89
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC(C(F)(F)F)=CC=C1Cl	REAL300018642912	0	39	-1.0	-47.21	329.12	9.26	-37.95
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC=C(F)C(C(F)(F)F)=C1	REAL300018642913	0	39	-1.0	-54.37	313.69	8.44	-45.93
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC(Cl)=CC=C1Cl	REAL300018642914	0	36	-1.0	-51.05	295.50	8.16	-42.89
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC(Cl)=CC=C1Cl	REAL300018642914	1	37	0.0	-33.33	307.39	10.85	-22.48
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC(Cl)=CC=C1Cl	REAL300018642914	1	37	0.0	-28.44	290.40	9.82	-18.62
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC=C(F)C=C1C(F)(F)F	REAL300018642915	0	39	-1.0	-55.11	300.72	7.87	-47.24
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=C(F)C=C1C(F)(F)F	REAL300018642915	1	40	0.0	-42.22	309.25	10.70	-31.52
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=C(F)C=C1C(F)(F)F	REAL300018642915	1	40	0.0	-40.53	304.42	10.26	-30.27
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC(F)=CC(C(F)(F)F)=C1	REAL300018642916	0	39	-1.0	-47.93	321.55	8.91	-39.02
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC(F)=CC=C1Br	REAL300018642917	0	36	-1.0	-49.59	288.05	7.77	-41.82
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	REAL300018642918	0	42	-1.0	-47.48	351.67	9.65	-37.83
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=CC(C2=CC=CC=N2)=C1	REAL300018642919	0	46	0.0	-41.63	348.60	11.60	-30.03
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=CC(C2=CC=CC=N2)=C1	REAL300018642919	1	46	0.0	-34.40	342.88	11.25	-23.15
CC1=NN(C(C)(C)C)C(C)=C1C[N@@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642920	0	52	0.0	-30.51	360.41	9.71	-20.80
CC1=NN(C(C)(C)C)C(C)=C1C[N@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642920	1	52	0.0	-31.81	369.00	10.20	-21.61
CC1=NN(C(C)(C)C)C(C)=C1CN1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642920	1	51	-1.0	-51.51	366.98	8.15	-43.36
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC(Br)=CC(C(F)(F)F)=C1	REAL300018642921	0	39	-1.0	-47.24	336.44	9.45	-37.79
CC1=CC=C(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C(Br)=C1	REAL300018642922	0	39	-1.0	-52.33	314.13	8.71	-43.62
CC1=CC=C(C[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C(Br)=C1	REAL300018642922	1	40	0.0	-28.35	302.83	10.26	-18.09
CC1=CC=C(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C(Br)=C1	REAL300018642922	1	40	0.0	-34.70	314.46	11.06	-23.64
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=NC=CC=C1C(F)(F)F	REAL300018642923	0	38	-1.0	-54.98	298.97	7.63	-47.35
COC1=CC=C2OC(C[N@@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])=CC2=C1	REAL300018642924	0	44	0.0	-30.68	329.70	9.23	-21.45
COC1=CC=C2OC(C[N@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])=CC2=C1	REAL300018642924	1	44	0.0	-34.11	338.69	9.82	-24.29
CC1=CC=C(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1Br	REAL300018642925	0	39	-1.0	-53.37	315.92	9.04	-44.33
CC1=CC=C(C[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1Br	REAL300018642925	1	40	0.0	-28.71	310.23	10.55	-18.16
CC1=CC=C(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1Br	REAL300018642925	1	40	0.0	-31.97	316.64	10.92	-21.05
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CN=C2C=CSC2=C1	REAL300018642926	0	39	0.0	-37.33	311.23	9.31	-28.02
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CN=C2C=CSC2=C1	REAL300018642926	1	39	0.0	-30.31	298.64	8.58	-21.73
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CN=C2C=CSC2=C1	REAL300018642926	1	38	-1.0	-52.89	308.08	7.31	-45.58
CN1C2=CC(Cl)=CC=C2N=C1CN1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642927	0	42	-1.0	-42.77	324.69	7.79	-34.98
CN1C2=CC(Cl)=CC=C2N=C1C[N@@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642927	1	43	0.0	-32.72	336.44	10.21	-22.51
CN1C2=CC(Cl)=CC=C2N=C1C[N@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642927	1	43	0.0	-28.50	341.40	10.67	-17.83
CC1=CC(Cl)=CC(C)=C1C[N@@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642928	0	43	0.0	-28.26	315.61	10.86	-17.40
CC1=CC(Cl)=CC(C)=C1C[N@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642928	1	43	0.0	-31.01	318.16	11.20	-19.81
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=C(OC(F)F)C(F)=C1	REAL300018642929	0	41	0.0	-40.21	322.61	9.38	-30.83
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=C(OC(F)F)C(F)=C1	REAL300018642929	1	41	0.0	-32.93	316.21	9.01	-23.92
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC=C(OC(F)F)C(F)=C1	REAL300018642929	1	40	-1.0	-51.48	321.95	7.50	-43.98
CC1=NN2C(=NC(C)=C2CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])S1	REAL300018642930	0	41	-1.0	-55.00	331.08	7.15	-47.85
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=CC(OCC2=CC=C(F)C=C2)=C1	REAL300018642931	0	51	0.0	-40.66	397.15	13.28	-27.38
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=CC(OCC2=CC=C(F)C=C2)=C1	REAL300018642931	1	51	0.0	-31.55	388.25	12.70	-18.85
CN1C2=CC=C(Cl)C=C2N=C1CN1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642932	0	42	-1.0	-42.06	324.72	7.80	-34.26
CN1C2=CC=C(Cl)C=C2N=C1C[N@@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642932	1	43	0.0	-29.89	330.12	9.91	-19.98
CN1C2=CC=C(Cl)C=C2N=C1C[N@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642932	1	43	0.0	-28.56	341.93	10.75	-17.81
CC(C[N@@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018642933	0	43	0.0	-29.67	330.36	11.26	-18.41
CC(C[N@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018642933	1	43	0.0	-36.69	338.31	11.79	-24.90
COC1=CC(Cl)=C(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1Cl	REAL300018642934	0	40	-1.0	-51.02	324.47	7.49	-43.53
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=C(C2=CC=NC=C2)C=C1F	REAL300018642935	0	46	0.0	-31.95	346.72	11.27	-20.68
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=C(C2=CC=NC=C2)C=C1F	REAL300018642935	1	46	0.0	-35.03	340.96	10.87	-24.16
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC=C(C2=CC=NC=C2)C=C1F	REAL300018642935	1	45	-1.0	-58.77	350.36	9.37	-49.40
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1CCOC2=CC=CC=C21	REAL300018642936	0	45	0.0	-30.71	315.20	10.02	-20.69
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1CCOC2=CC=CC=C21	REAL300018642936	1	45	0.0	-36.39	317.61	9.82	-26.57
CC(C)(C)C1=NN(CC2=CC=CC=C2)C=C1C[N@@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642937	0	59	0.0	-36.80	420.77	12.99	-23.81
CC(C)(C)C1=NN(CC2=CC=CC=C2)C=C1C[N@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642937	1	59	0.0	-35.08	431.82	13.48	-21.60
CC(C)(C)C1=NN(CC2=CC=CC=C2)C=C1CN1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642937	1	58	-1.0	-52.19	434.08	12.05	-40.14
CC1(C)CCC2=C(C1)SC(CN1C[C@@H]3CCC[C@@H]3[C@@H]1C(=O)[O-])=N2	REAL300018642938	0	48	-1.0	-57.30	361.99	8.55	-48.75
CC1(C)CCC2=C(C1)SC(C[N@@H+]1C[C@@H]3CCC[C@@H]3[C@@H]1C(=O)[O-])=N2	REAL300018642938	1	49	0.0	-28.70	356.41	10.10	-18.60
CC1(C)CCC2=C(C1)SC(C[N@H+]1C[C@@H]3CCC[C@@H]3[C@@H]1C(=O)[O-])=N2	REAL300018642938	1	49	0.0	-35.84	363.19	10.46	-25.38
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CN=C(C2CCCO2)S1	REAL300018642939	0	43	-1.0	-53.22	338.06	5.84	-47.38
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CN=C(C2CCCO2)S1	REAL300018642939	1	44	0.0	-36.69	343.57	8.15	-28.54
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CN=C(C2CCCO2)S1	REAL300018642939	1	44	0.0	-31.71	335.11	7.62	-24.09
COC1=C(Br)C=C(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])S1	REAL300018642940	0	37	-1.0	-51.16	321.10	7.12	-44.04
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CN=CC(Br)=C1	REAL300018642941	0	35	-1.0	-49.00	292.65	6.65	-42.35
CCN1N=C(C[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C2=CC=CC=C21	REAL300018642942	0	46	0.0	-29.13	342.04	10.06	-19.07
CCN1N=C(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C2=CC=CC=C21	REAL300018642942	1	46	0.0	-37.30	348.21	10.45	-26.85
CCN1N=C(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C2=CC=CC=C21	REAL300018642942	1	45	-1.0	-53.85	347.57	8.65	-45.20
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CCCCC1=CC=CC(C(F)(F)F)=C1	REAL300018642943	0	49	0.0	-36.45	381.42	13.13	-23.32
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CCCCC1=CC=CC(C(F)(F)F)=C1	REAL300018642943	1	49	0.0	-37.16	374.30	12.74	-24.42
CCSC1=CC=CC(C[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300018642944	0	44	0.0	-31.53	332.74	11.22	-20.31
CCSC1=CC=CC(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])=C1	REAL300018642944	1	44	0.0	-32.11	341.15	11.79	-20.32
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CCSCC1=CC=CC=C1	REAL300018642945	0	44	0.0	-37.56	345.32	11.98	-25.58
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CCSCC1=CC=CC=C1	REAL300018642945	1	44	0.0	-39.26	338.31	11.55	-27.71
COC1=CC=C(C2=CC=NC=C2)C=C1C[N@@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642946	0	50	0.0	-32.30	360.53	10.41	-21.89
COC1=CC=C(C2=CC=NC=C2)C=C1C[N@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642946	1	50	0.0	-38.70	378.46	11.01	-27.69
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CCCC1=CC=C2OCCC2=C1	REAL300018642947	0	48	0.0	-39.07	358.35	11.31	-27.76
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CCCC1=CC=C2OCCC2=C1	REAL300018642947	1	48	0.0	-35.41	349.30	10.77	-24.64
COC1=C(Br)C=CC=C1CN1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642948	0	40	-1.0	-48.39	327.26	8.68	-39.71
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CN(CC2=CC=C(F)C=C2)N=C1	REAL300018642949	0	47	0.0	-35.42	367.50	11.43	-23.99
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CN(CC2=CC=C(F)C=C2)N=C1	REAL300018642949	1	47	0.0	-34.22	361.84	11.08	-23.14
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CN(CC2=CC=C(F)C=C2)N=C1	REAL300018642949	1	46	-1.0	-57.84	368.04	9.56	-48.28
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CCCC1=C(F)C=CC=C1Cl	REAL300018642950	0	43	0.0	-34.94	341.55	11.87	-23.07
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CCCC1=C(F)C=CC=C1Cl	REAL300018642950	1	43	0.0	-32.65	333.40	11.40	-21.25
CC1=NC2=CC=C(C[N@@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])C=C2C=C1	REAL300018642951	0	45	0.0	-33.04	333.18	10.33	-22.71
CC1=NC2=CC=C(C[N@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])C=C2C=C1	REAL300018642951	1	45	0.0	-40.92	340.86	10.75	-30.17
CC(C[N@@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-])C1=CC=CC(Cl)=C1	REAL300018642952	0	43	0.0	-29.82	325.79	11.16	-18.66
CC(C[N@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-])C1=CC=CC(Cl)=C1	REAL300018642952	1	43	0.0	-36.90	333.74	11.69	-25.21
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC=C(Br)O1	REAL300018642953	0	33	-1.0	-46.17	278.37	6.69	-39.48
CC1=CC(C(F)(F)F)=CC=C1C[N@@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642954	0	43	0.0	-30.92	326.56	11.04	-19.88
CC1=CC(C(F)(F)F)=CC=C1C[N@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642954	1	43	0.0	-35.23	330.37	11.40	-23.83
COC1=CC=C2N=C(CN3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])SC2=C1	REAL300018642955	0	42	-1.0	-56.60	339.45	6.72	-49.88
COC1=CC=C2N=C(C[N@@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])SC2=C1	REAL300018642955	1	43	0.0	-28.41	330.85	8.03	-20.38
COC1=CC=C2N=C(C[N@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])SC2=C1	REAL300018642955	1	43	0.0	-36.52	340.71	8.63	-27.89
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC(Br)=C(Cl)S1	REAL300018642956	0	33	-1.0	-47.09	305.59	8.23	-38.86
CCN(C)C1=CC=C(C[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=N1	REAL300018642957	0	47	0.0	-30.56	341.75	10.18	-20.38
CCN(C)C1=CC=C(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=N1	REAL300018642957	1	47	0.0	-38.06	349.32	10.62	-27.44
CCN(C)C1=CC=C(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=N1	REAL300018642957	1	46	-1.0	-52.14	346.63	8.58	-43.56
COCCN(C)C1=CC=C(C[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=N1	REAL300018642958	0	51	0.0	-30.86	368.59	9.06	-21.80
COCCN(C)C1=CC=C(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=N1	REAL300018642958	1	51	0.0	-35.20	381.17	9.79	-25.41
COCCN(C)C1=CC=C(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=N1	REAL300018642958	1	50	-1.0	-52.11	378.01	7.76	-44.35
CC(C)N(C)C1=CC=C(C[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=N1	REAL300018642959	0	50	0.0	-29.62	353.43	10.41	-19.21
CC(C)N(C)C1=CC=C(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=N1	REAL300018642959	1	50	0.0	-34.44	366.01	11.14	-23.30
CC(C)N(C)C1=CC=C(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=N1	REAL300018642959	1	49	-1.0	-51.95	362.85	9.11	-42.84
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=C(OCC2CC2)C=C1	REAL300018642960	0	48	0.0	-35.37	358.70	11.51	-23.86
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=C(OCC2CC2)C=C1	REAL300018642960	1	48	0.0	-30.23	350.69	11.02	-19.21
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=NC=CN1C1=CC=CC=C1	REAL300018642961	0	43	-1.0	-60.46	329.71	9.09	-51.37
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC=C(Cl)C(Br)=C1	REAL300018642962	0	36	-1.0	-46.53	312.60	8.94	-37.59
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC(Cl)=CC(F)=C1[O-]	REAL300018642963	0	37	-1.0	-38.72	300.68	8.59	-30.13
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC(Cl)=CC(F)=C1[O-]	REAL300018642963	1	37	-1.0	-47.92	300.89	8.06	-39.86
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC=C(Br)C2=CC=CN=C12	REAL300018642964	0	41	-1.0	-57.65	333.75	8.68	-48.97
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=C(Br)C2=CC=CN=C12	REAL300018642964	1	42	0.0	-38.95	338.29	10.89	-28.06
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=C(Br)C2=CC=CN=C12	REAL300018642964	1	42	0.0	-29.85	323.82	10.93	-18.92
COC1=CC(Br)=C(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1O	REAL300018642965	0	41	-1.0	-49.94	333.10	5.44	-44.50
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=C(OC2=CC=CC=C2)O1	REAL300018642966	0	45	0.0	-32.01	347.73	11.68	-20.33
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=C(OC2=CC=CC=C2)O1	REAL300018642966	1	45	0.0	-29.05	337.85	11.10	-17.95
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC=C(OC2=CC=CC=C2)O1	REAL300018642966	1	44	-1.0	-49.31	342.60	9.50	-39.81
COC1=CC(C2=CC=CC=C2)=CC=C1C[N@@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642967	0	51	0.0	-30.58	367.75	12.35	-18.23
COC1=CC(C2=CC=CC=C2)=CC=C1C[N@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642967	1	51	0.0	-37.49	383.02	12.76	-24.73
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=C(SC(F)F)C=C1	REAL300018642968	0	41	0.0	-35.18	329.21	11.17	-24.01
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=C(SC(F)F)C=C1	REAL300018642968	1	41	0.0	-30.58	320.68	10.64	-19.94
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC=C(SC2=CC=CC=N2)O1	REAL300018642969	0	43	-1.0	-53.22	352.00	9.00	-44.22
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=C(SC2=CC=CC=N2)O1	REAL300018642969	1	44	0.0	-31.60	357.02	11.07	-20.53
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=C(SC2=CC=CC=N2)O1	REAL300018642969	1	44	0.0	-30.88	348.79	10.62	-20.26
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=C(OC2=CC=CC(F)=C2)C=C1	REAL300018642970	0	48	0.0	-37.90	373.54	12.71	-25.19
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=C(OC2=CC=CC(F)=C2)C=C1	REAL300018642970	1	48	0.0	-30.92	365.62	12.27	-18.65
CC(C)(C)C1=CC=C(CC[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300018642971	0	52	0.0	-36.20	367.91	12.47	-23.73
CC(C)(C)C1=CC=C(CC[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300018642971	1	52	0.0	-37.31	377.62	13.05	-24.26
CN1N=CC(Br)=C1CN1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642972	0	36	-1.0	-45.45	294.59	5.76	-39.69
CCOC1=CC=C(C[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1F	REAL300018642973	0	44	0.0	-33.35	328.31	9.67	-23.68
CCOC1=CC=C(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1F	REAL300018642973	1	44	0.0	-42.20	334.71	10.03	-32.17
CCOC1=CC=C(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1F	REAL300018642973	1	43	-1.0	-49.26	334.05	8.16	-41.10
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CN=C(C2=CC=CO2)S1	REAL300018642974	0	40	0.0	-33.85	325.10	8.87	-24.98
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CN=C(C2=CC=CO2)S1	REAL300018642974	1	40	0.0	-30.31	319.31	8.49	-21.82
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CN=C(C2=CC=CO2)S1	REAL300018642974	1	39	-1.0	-51.59	322.42	6.72	-44.87
CC(C)(C)C1=CN=C(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])S1	REAL300018642975	0	44	-1.0	-55.89	343.88	7.67	-48.22
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=C(OCCCCl)C=C1	REAL300018642976	0	47	0.0	-38.80	369.47	11.57	-27.23
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=C(OCCCCl)C=C1	REAL300018642976	1	47	0.0	-32.04	360.88	11.03	-21.01
CN1C=C(C2=CC=C(C[N@@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])C=C2)C=N1	REAL300018642977	0	47	0.0	-35.53	351.14	10.66	-24.87
CN1C=C(C2=CC=C(C[N@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])C=C2)C=N1	REAL300018642977	1	47	0.0	-41.37	359.85	11.21	-30.16
CN(C)C1=CC=C(C[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C(C(F)(F)F)=C1	REAL300018642978	0	48	0.0	-39.86	348.71	10.56	-29.30
CN(C)C1=CC=C(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C(C(F)(F)F)=C1	REAL300018642978	1	48	0.0	-40.06	353.49	11.01	-29.05
CN(C)C1=CC=C(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C(C(F)(F)F)=C1	REAL300018642978	1	47	-1.0	-58.75	346.70	8.21	-50.54
CN(C1=CC=CC=C1)C1=CC=C(C[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=N1	REAL300018642979	0	51	0.0	-32.66	380.75	12.65	-20.01
CN(C1=CC=CC=C1)C1=CC=C(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=N1	REAL300018642979	1	51	0.0	-35.23	389.42	13.06	-22.17
CN(C1=CC=CC=C1)C1=CC=C(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=N1	REAL300018642979	1	50	-1.0	-52.43	386.26	11.02	-41.41
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1CCC(C2=CC=CC=C2)CC1	REAL300018642980	0	53	0.0	-36.62	369.17	13.34	-23.28
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1CCC(C2=CC=CC=C2)CC1	REAL300018642980	1	53	0.0	-34.00	366.86	13.02	-20.98
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC(CC1=CC=CC=C1)CC1=CC=CC=C1	REAL300018642981	0	56	0.0	-33.77	397.15	15.23	-18.54
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC(CC1=CC=CC=C1)CC1=CC=CC=C1	REAL300018642981	1	56	0.0	-29.01	391.62	14.47	-14.54
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=C(Br)N2C=CC=CC2=N1	REAL300018642982	0	39	-1.0	-60.69	325.45	8.73	-51.96
CN1C=C(C2=CC=C(C[N@@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])S2)C=N1	REAL300018642983	0	44	0.0	-33.29	346.59	10.14	-23.15
CN1C=C(C2=CC=C(C[N@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])S2)C=N1	REAL300018642983	1	44	0.0	-36.59	354.00	10.65	-25.94
CC(C[N@@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018642984	0	46	0.0	-38.29	346.72	11.74	-26.55
CC(C[N@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300018642984	1	46	0.0	-42.25	355.29	12.12	-30.13
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=C(Cl)N(CC2=CC=CC=C2)N=C1	REAL300018642985	0	46	-1.0	-51.02	377.87	9.87	-41.15
COC1=CC=CC(C[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])=C1OC	REAL300018642986	0	45	0.0	-29.17	324.29	8.72	-20.45
COC1=CC=CC(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])=C1OC	REAL300018642986	1	45	0.0	-39.17	338.88	9.13	-30.04
COC1=CC=CC(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])=C1OC	REAL300018642986	1	44	-1.0	-52.39	336.73	7.86	-44.53
CC1=NN(C)C2=NC=C(C[N@@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])C=C12	REAL300018642987	0	45	0.0	-34.50	336.84	9.04	-25.46
CC1=NN(C)C2=NC=C(C[N@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])C=C12	REAL300018642987	1	45	0.0	-42.53	342.12	9.43	-33.10
CC1=NN(C)C2=NC=C(CN3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])C=C12	REAL300018642987	1	44	-1.0	-54.62	342.47	7.56	-47.06
CN1N=NC2=CC(C[N@@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])=CC=C21	REAL300018642988	0	42	0.0	-37.18	310.56	7.56	-29.62
CN1N=NC2=CC(C[N@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])=CC=C21	REAL300018642988	1	42	0.0	-48.93	323.62	8.36	-40.57
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CCCCCOC1=CC=CC=C1	REAL300018642989	0	50	0.0	-38.15	373.69	11.82	-26.33
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CCCCCOC1=CC=CC=C1	REAL300018642989	1	50	0.0	-35.73	363.82	11.20	-24.53
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC=C(OC(F)F)C(Br)=C1	REAL300018642990	0	40	-1.0	-51.73	336.15	8.11	-43.62
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=C(OC(F)F)C(Br)=C1	REAL300018642990	1	41	0.0	-38.78	336.81	9.98	-28.80
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=C(OC(F)F)C(Br)=C1	REAL300018642990	1	41	0.0	-31.89	330.40	9.61	-22.28
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=CC(OCC2=CC=C(F)C=C2F)=C1	REAL300018642991	0	51	0.0	-37.62	400.60	13.39	-24.23
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=CC(OCC2=CC=C(F)C=C2F)=C1	REAL300018642991	1	51	0.0	-30.92	392.28	12.89	-18.03
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CN(CC2=CC=C(C(F)(F)F)C=C2)N=C1	REAL300018642992	0	50	0.0	-45.16	402.80	12.57	-32.59
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CN(CC2=CC=C(C(F)(F)F)C=C2)N=C1	REAL300018642992	1	50	0.0	-34.51	394.16	12.02	-22.49
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CN(CC2=CC=C(C(F)(F)F)C=C2)N=C1	REAL300018642992	1	49	-1.0	-57.80	400.36	10.50	-47.30
COCC(C)OC1=CC=C(C[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300018642993	0	51	0.0	-32.01	373.45	9.61	-22.40
COCC(C)OC1=CC=C(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])C=C1	REAL300018642993	1	51	0.0	-36.50	381.04	10.12	-26.38
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CC=NN1CCC1=CC=CC=C1	REAL300018642994	0	49	-1.0	-51.11	381.67	10.15	-40.96
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=NN1CCC1=CC=CC=C1	REAL300018642994	1	50	0.0	-34.59	383.78	12.14	-22.45
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=NN1CCC1=CC=CC=C1	REAL300018642994	1	50	0.0	-28.92	370.95	11.69	-17.23
NS(=O)(=O)C1=CC(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])=CC=C1Cl	REAL300018642995	0	41	-1.0	-61.13	343.80	3.34	-57.79
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CC=C(OC2CCOC2)C=C1	REAL300018642996	0	49	0.0	-36.71	363.79	9.44	-27.27
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CC=C(OC2CCOC2)C=C1	REAL300018642996	1	49	0.0	-31.35	356.59	9.04	-22.31
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@@H+]1CC1=CN=C(C2=CC=CC=C2F)S1	REAL300018642997	0	43	0.0	-38.38	349.42	11.12	-27.26
O=C([O-])[C@H]1[C@H]2CCC[C@H]2C[N@H+]1CC1=CN=C(C2=CC=CC=C2F)S1	REAL300018642997	1	43	0.0	-31.92	340.83	10.63	-21.29
O=C([O-])[C@H]1[C@H]2CCC[C@H]2CN1CC1=CN=C(C2=CC=CC=C2F)S1	REAL300018642997	1	42	-1.0	-55.89	343.86	8.88	-47.01
CN1C=C(C2=NC(CN3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])=CS2)C=N1	REAL300018642998	0	42	-1.0	-54.23	343.55	6.58	-47.65
CN1C=C(C2=NC(C[N@@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])=CS2)C=N1	REAL300018642998	1	43	0.0	-31.45	341.04	7.97	-23.48
CN1C=C(C2=NC(C[N@H+]3C[C@@H]4CCC[C@@H]4[C@@H]3C(=O)[O-])=CS2)C=N1	REAL300018642998	1	43	0.0	-31.94	349.47	8.56	-23.38
COC1=CC=C(C2=CC=CC=C2C)C=C1C[N@@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642999	0	54	0.0	-31.05	391.52	13.07	-17.98
COC1=CC=C(C2=CC=CC=C2C)C=C1C[N@H+]1C[C@@H]2CCC[C@@H]2[C@@H]1C(=O)[O-]	REAL300018642999	1	54	0.0	-34.15	405.11	13.42	-20.73
COC1=CC(C[N@@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])=CC(OC)=C1OCC(F)F	REAL300018643000	0	52	0.0	-39.21	398.08	9.75	-29.46
COC1=CC(C[N@H+]2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])=CC(OC)=C1OCC(F)F	REAL300018643000	1	52	0.0	-42.25	402.61	10.08	-32.17
COC1=CC(CN2C[C@@H]3CCC[C@@H]3[C@@H]2C(=O)[O-])=CC(OC)=C1OCC(F)F	REAL300018643000	1	51	-1.0	-55.61	400.56	8.00	-47.61
CC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1F	REAL300018644513	0	50	0.0	-79.07	366.86	9.47	-69.60
CC1(C)CCCCC1[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644514	0	56	0.0	-66.21	366.09	9.15	-57.06
CC1(C)OC2(C[NH2+]CC3=CC(Cl)=CC=C3[N+](=O)[O-])CCC1(C(=O)[O-])CC2	REAL300018644516	0	49	0.0	-74.43	376.77	9.87	-64.56
CC(C)=CCCC(C)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644517	0	56	0.0	-70.19	389.40	9.88	-60.31
CC1(C)CC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CC(C)(C)C1	REAL300018644518	0	62	0.0	-70.82	410.28	10.06	-60.76
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644519	0	60	0.0	-74.88	429.01	10.94	-63.94
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C(Cl)=C1OC	REAL300018644520	0	55	0.0	-76.02	414.84	8.57	-67.45
CC1(C)OC2(C[NH2+]CC3=CC=C(C4=CC=CS4)C=C3)CCC1(C(=O)[O-])CC2	REAL300018644521	0	54	0.0	-78.80	407.51	11.39	-67.41
CC1(C)OC2(C[NH2+]CC3=CC4=CC=CC=C4S3)CCC1(C(=O)[O-])CC2	REAL300018644522	0	50	0.0	-77.45	377.63	10.31	-67.14
CC(C)OC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1	REAL300018644523	0	57	0.0	-77.98	410.20	9.65	-68.33
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CC=C1F	REAL300018644524	0	50	0.0	-81.16	366.85	9.46	-71.70
CC1CCC(C)C([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C1	REAL300018644525	0	56	0.0	-67.82	370.28	9.22	-58.60
CC1(C)OC2(C[NH2+]CC3=C4NC=CC4=CC=C3)CCC1(C(=O)[O-])CC2	REAL300018644526	0	51	0.0	-77.67	371.59	8.77	-68.90
CC1(C)OC2(C[NH2+]CC3=CSC([N+](=O)[O-])=C3)CCC1(C(=O)[O-])CC2	REAL300018644527	0	46	0.0	-91.07	360.29	8.59	-82.48
CC1(C)OC2(C[NH2+]CC3=CC=CC=C3N3CCOCC3)CCC1(C(=O)[O-])CC2	REAL300018644528	0	60	0.0	-72.38	424.68	8.34	-64.04
CC1CC(C)CC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C1	REAL300018644529	0	56	0.0	-70.13	380.70	9.37	-60.76
CC(C)CC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1	REAL300018644530	0	59	0.0	-74.51	421.28	11.45	-63.06
CC1=CC=C(C2=CC=CC(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)=C2)C=C1	REAL300018644531	0	60	0.0	-78.48	435.75	12.85	-65.63
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CC(C)=C1	REAL300018644532	0	53	0.0	-74.89	382.95	10.09	-64.80
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1[N+](=O)[O-]	REAL300018644533	0	53	0.0	-92.93	395.67	9.50	-83.43
CC1(C)OC2(C[NH2+]CC3=CC(Cl)=CC(Cl)=C3)CCC1(C(=O)[O-])CC2	REAL300018644534	0	47	0.0	-81.29	373.60	9.78	-71.51
CC1=CC=CC(C)=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644535	0	53	0.0	-73.72	373.31	9.85	-63.87
CC1=CC=CC=C1C1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644536	0	60	0.0	-77.17	436.21	12.85	-64.32
CC1(C)OC2(C[NH2+]CC3=CC=CC(OC(F)F)=C3)CCC1(C(=O)[O-])CC2	REAL300018644537	0	51	0.0	-80.58	379.40	8.35	-72.23
CCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1OCC	REAL300018644538	0	61	0.0	-81.93	442.59	9.80	-72.13
CC1(C)OC2(C[NH2+]CC3=NC=CS3)CCC1(C(=O)[O-])CC2	REAL300018644539	0	43	0.0	-73.64	325.01	5.91	-67.73
CC1(C)OC2(CNCC3=NC=CS3)CCC1(C(=O)[O-])CC2	REAL300018644539	1	42	-1.0	-47.62	323.91	4.82	-42.80
CC(C)C1CCC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CC1	REAL300018644540	0	59	0.0	-68.61	388.56	10.08	-58.53
CC1(C)OC2(C[NH2+]CC3=CN=CN=C3)CCC1(C(=O)[O-])CC2	REAL300018644541	0	45	0.0	-83.45	329.77	6.77	-76.68
CC1(C)OC2(C[NH2+]CC3=CC=C4OC(F)(F)OC4=C3)CCC1(C(=O)[O-])CC2	REAL300018644542	0	50	0.0	-88.81	379.77	7.86	-80.95
CC1(C)OC2(C[NH2+]CC3=CC=NC4=CC=CC=C34)CCC1(C(=O)[O-])CC2	REAL300018644543	0	52	0.0	-84.60	376.58	9.03	-75.57
CC1(C)OC2(C[NH2+]CC3=CC=CC(OC(F)(F)F)=C3)CCC1(C(=O)[O-])CC2	REAL300018644544	0	51	0.0	-80.41	386.24	8.58	-71.83
CC1(C)OC2(C[NH2+]CC3=CC=C(S(C)(=O)=O)C=C3)CCC1(C(=O)[O-])CC2	REAL300018644545	0	53	0.0	-88.24	400.85	6.30	-81.94
CC(CCOCC1=CC=CC=C1)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644546	0	60	0.0	-72.93	431.13	10.17	-62.76
CC1(C)OC2(C[NH2+]C3CC(C4=CC=C(Cl)C=C4)C3)CCC1(C(=O)[O-])CC2	REAL300018644547	0	54	0.0	-77.72	400.64	11.06	-66.66
CC(C)CCCC(C)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644548	0	58	0.0	-69.25	397.75	9.95	-59.30
CCCCC(CC)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644549	0	55	0.0	-67.74	372.70	9.26	-58.48
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C2=CC=CC=C12	REAL300018644550	0	57	0.0	-79.73	409.55	10.25	-69.48
CCC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)S1	REAL300018644551	0	50	0.0	-73.57	373.84	9.47	-64.10
CC1(C)OC2(C[NH2+]CC3=CCCOC3)CCC1(C(=O)[O-])CC2	REAL300018644552	0	49	0.0	-75.22	347.11	6.59	-68.63
CN1C2=CC=CC=C2N=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644553	0	53	0.0	-83.01	387.49	9.13	-73.88
CC1(C)OC2(C[NH2+]CC3=CC=C4OCCC4=C3)CCC1(C(=O)[O-])CC2	REAL300018644554	0	52	0.0	-79.94	376.03	8.60	-71.34
CC1(C)OC2(C[NH2+]CC3=CSC(Br)=C3)CCC1(C(=O)[O-])CC2	REAL300018644555	0	44	0.0	-79.14	351.80	8.46	-70.68
CC1(C)OC2(C[NH2+]CC3=CC=C(N4CCCC4)N=C3)CCC1(C(=O)[O-])CC2	REAL300018644556	0	58	0.0	-80.69	414.07	8.67	-72.02
CC1(C)OC2(C[NH2+]CC3=CC=CC(NS(C)(=O)=O)=C3)CCC1(C(=O)[O-])CC2	REAL300018644557	0	55	0.0	-81.67	417.49	5.40	-76.27
CC1(C)OC2(C[NH2+]CC3=CN=CS3)CCC1(C(=O)[O-])CC2	REAL300018644558	0	43	0.0	-77.54	324.89	6.02	-71.52
CC1(C)OC2(C[NH2+]CC3=C4C=CNC4=CC=C3)CCC1(C(=O)[O-])CC2	REAL300018644559	0	51	0.0	-73.89	371.32	8.78	-65.11
CN1C=NC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644560	0	47	0.0	-80.08	340.37	7.90	-72.18
CC1(C)OC2(C[NH2+]CC3=CC=C4C=CNC4=C3)CCC1(C(=O)[O-])CC2	REAL300018644561	0	51	0.0	-78.54	371.50	8.79	-69.75
CC1=NN(C)C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644562	0	50	0.0	-82.40	362.80	6.94	-75.46
CC(CC1=CC=CS1)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644563	0	50	0.0	-66.06	365.12	9.18	-56.88
CC1(C)OC2(C[NH2+]CC3=CC=CC4=C3OC(F)(F)O4)CCC1(C(=O)[O-])CC2	REAL300018644564	0	50	0.0	-78.62	379.69	7.86	-70.76
CC1=CC(F)=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644565	0	50	0.0	-79.58	361.34	9.46	-70.12
CC1(C)CCC2=CC(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)=CC=C2O1	REAL300018644566	0	61	0.0	-78.03	430.77	10.59	-67.44
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644567	0	62	0.0	-71.01	419.28	11.70	-59.31
CN(C)C1=CC=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644568	0	55	0.0	-69.00	393.23	8.78	-60.22
CC1(C)OC2(C[NH2+]CC3=CC=CC(C4=CC=CN=C4)=C3)CCC1(C(=O)[O-])CC2	REAL300018644569	0	56	0.0	-80.11	409.37	10.41	-69.70
CC1(C)OC2(C[NH2+]CC3=CC=CC(C4=CC=NC=C4)=C3)CCC1(C(=O)[O-])CC2	REAL300018644570	0	56	0.0	-82.07	409.66	10.44	-71.63
CC1(C)OC2(C[NH2+]CC3=CSC=N3)CCC1(C(=O)[O-])CC2	REAL300018644571	0	43	0.0	-73.70	324.86	5.80	-67.90
CC1(C)OC2(CNCC3=CSC=N3)CCC1(C(=O)[O-])CC2	REAL300018644571	1	42	-1.0	-47.53	323.75	4.67	-42.86
CC1(C)OC2(C[NH2+]CC3=CC=C(OC4=CN=CC=N4)C=C3)CCC1(C(=O)[O-])CC2	REAL300018644572	0	56	0.0	-83.49	421.56	7.26	-76.23
CC1(C)OC2(C[NH2+]C3CCN(C4=CN=CC=N4)CC3)CCC1(C(=O)[O-])CC2	REAL300018644573	0	57	0.0	-78.24	400.03	6.60	-71.64
CC1(C)OC2(C[NH2+]C3CCN(CC4=CC=CC=N4)CC3)CCC1(C(=O)[O-])CC2	REAL300018644574	0	61	0.0	-73.94	426.84	7.29	-66.65
CC1(C)OC2(C[NH2+]CC3=CN(C4=CC=C(F)C=C4)N=C3)CCC1(C(=O)[O-])CC2	REAL300018644575	0	54	0.0	-83.68	405.38	10.04	-73.64
CC1=NNC(C)=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644576	0	50	0.0	-78.34	360.66	6.31	-72.03
CC(C)(C)N1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=N1	REAL300018644577	0	56	0.0	-77.25	402.90	8.58	-68.67
CN1N=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644578	0	47	0.0	-81.80	340.65	6.30	-75.50
COC1=CC=CC(C2=NNC=C2C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644579	0	58	0.0	-81.51	425.63	7.92	-73.59
CC1(C)OC2(C[NH2+]CC3=CN=C(N4CCCC4)N=C3)CCC1(C(=O)[O-])CC2	REAL300018644580	0	57	0.0	-84.66	409.16	8.64	-76.02
C[NH+](C)CCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1	REAL300018644581	0	63	1.0	-113.08	448.38	10.44	-102.64
CC(C)C1=NN(C)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644582	0	56	0.0	-78.91	405.37	8.41	-70.50
COCCOC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644583	0	58	0.0	-77.12	425.12	8.26	-68.86
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1Cl	REAL300018644584	0	51	0.0	-81.93	385.67	8.61	-73.32
CC1(C)OC2(C[NH2+]CC3=CSC(C4=CC=CC=N4)=N3)CCC1(C(=O)[O-])CC2	REAL300018644585	0	52	0.0	-78.35	400.50	7.68	-70.67
CC1(C)OC2(CNCC3=CSC(C4=CC=CC=N4)=N3)CCC1(C(=O)[O-])CC2	REAL300018644585	1	51	-1.0	-56.38	397.82	6.24	-50.14
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644586	0	59	0.0	-81.94	421.62	10.34	-71.60
COC1=NC=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644587	0	50	0.0	-73.37	365.91	5.55	-67.82
CC1(C)OC2(C[NH2+]CC3=CC=C(Br)C=N3)CCC1(C(=O)[O-])CC2	REAL300018644588	0	46	0.0	-78.34	356.52	7.54	-70.80
CC1(C)OC2(C[NH2+]CC3=CN=C(N4CCOCC4)S3)CCC1(C(=O)[O-])CC2	REAL300018644589	0	56	0.0	-79.33	413.91	6.10	-73.23
CC1(C)OC2(C[NH2+]CC3=CC=CC4=NC=CC=C34)CCC1(C(=O)[O-])CC2	REAL300018644590	0	52	0.0	-84.04	376.34	9.04	-75.00
CC1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)S1	REAL300018644591	0	46	0.0	-77.23	346.84	6.73	-70.50
CC1(C)OC2(C[NH2+]CC3=CC=CC4=C3OCCO4)CCC1(C(=O)[O-])CC2	REAL300018644592	0	53	0.0	-73.33	383.14	8.00	-65.33
CC1(C)OC2(C[NH2+]CC3=CC=CC4=C3OCCCO4)CCC1(C(=O)[O-])CC2	REAL300018644593	0	56	0.0	-74.84	399.96	8.79	-66.05
CC1(C)OC2(C[NH2+]C3CC(C4=CC=CC(Cl)=C4)C3)CCC1(C(=O)[O-])CC2	REAL300018644594	0	54	0.0	-75.77	399.70	11.08	-64.69
CC1(C)OC2(C[NH2+]C3CC(C4=CC=CC=C4Cl)C3)CCC1(C(=O)[O-])CC2	REAL300018644595	0	54	0.0	-75.64	397.60	10.95	-64.69
CC1(C)OC2(C[NH2+]CC3=CN=C(C4=CC=CC=C4)N=C3)CCC1(C(=O)[O-])CC2	REAL300018644596	0	55	0.0	-85.68	409.30	10.05	-75.63
CC1(C)OC2(C[NH2+]CC3=CN=C(N4CCOCC4)N=C3)CCC1(C(=O)[O-])CC2	REAL300018644597	0	58	0.0	-85.68	418.29	7.14	-78.54
CCCN1C2=CC=CC=C2N=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644598	0	59	0.0	-82.04	430.80	10.79	-71.25
CCCOC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644599	0	57	0.0	-75.79	413.00	9.80	-65.99
CC(CN1C=NC=N1)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644600	0	49	0.0	-70.69	349.45	9.15	-61.54
C#CCCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1	REAL300018644601	0	56	0.0	-78.79	418.77	10.31	-68.48
CC1(C)OC2(C[NH2+]CC3=CC(C4=CC=CC=C4)=CS3)CCC1(C(=O)[O-])CC2	REAL300018644602	0	54	0.0	-77.32	406.29	11.37	-65.95
CC1=C2C=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)C=NC2=NN1	REAL300018644603	0	52	0.0	-92.75	383.20	7.29	-85.46
CC1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=N1	REAL300018644604	0	48	0.0	-83.56	351.61	6.74	-76.82
CC1(C)OC2(C[NH2+]CC3=CC=CC(OC4CCCC4)=C3)CCC1(C(=O)[O-])CC2	REAL300018644605	0	61	0.0	-75.35	434.36	10.99	-64.36
CCC1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)S1	REAL300018644606	0	49	0.0	-77.17	368.33	7.48	-69.69
CC1(C)OC2(C[NH2+]CC3=CC=CC=C3N3C=NC=N3)CCC1(C(=O)[O-])CC2	REAL300018644607	0	53	0.0	-66.89	384.60	11.86	-55.03
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C(C2=CC=CN=C2)=N1	REAL300018644608	0	56	0.0	-79.14	414.03	8.14	-71.00
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C(C2=CC=NC=C2)=N1	REAL300018644609	0	56	0.0	-81.10	414.20	8.18	-72.92
CC1(C)OC2(C[NH2+]CC3=CN=C4C=CC=CN34)CCC1(C(=O)[O-])CC2	REAL300018644610	0	50	0.0	-82.94	367.09	9.23	-73.71
CN(C)C1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)S1	REAL300018644611	0	51	0.0	-76.36	382.36	7.78	-68.58
CC(C)OC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644612	0	57	0.0	-75.55	410.26	9.67	-65.88
CC(C)C1=NC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CS1	REAL300018644613	0	52	0.0	-73.32	388.00	7.80	-65.52
CC(C)C1=NC(CNCC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CS1	REAL300018644613	1	51	-1.0	-47.67	386.90	6.70	-40.97
CC1(C)OC2(C[NH2+]CC3=CSC(C4CC4)=N3)CCC1(C(=O)[O-])CC2	REAL300018644614	0	50	0.0	-73.79	376.68	7.99	-65.80
CC1(C)OC2(CNCC3=CSC(C4CC4)=N3)CCC1(C(=O)[O-])CC2	REAL300018644614	1	49	-1.0	-49.99	374.01	6.54	-43.45
CCC1=NC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CS1	REAL300018644615	0	49	0.0	-73.51	368.19	7.24	-66.27
CCC1=NC(CNCC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CS1	REAL300018644615	1	48	-1.0	-47.62	367.18	6.14	-41.48
CC(CCC1=CC=CC(F)=C1)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644616	0	56	0.0	-76.02	403.51	10.96	-65.06
CC1=CC=CC(CCC(C)[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644617	0	59	0.0	-72.96	418.51	11.56	-61.40
CC1=CC=C(CCC(C)[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1	REAL300018644618	0	59	0.0	-73.47	418.51	11.57	-61.90
CC1(C)OC2(C[NH2+]C3CCC(F)(F)CC3)CCC1(C(=O)[O-])CC2	REAL300018644619	0	50	0.0	-77.34	350.15	8.28	-69.06
CC(C1=CC=CC=C1)N1CCC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C1	REAL300018644620	0	62	0.0	-73.54	434.49	9.54	-64.00
CC1(C)OC2(C[NH2+]C3CC[NH+](CC4CC4)CC3)CCC1(C(=O)[O-])CC2	REAL300018644621	0	60	1.0	-135.44	407.30	10.20	-125.24
CC1(C)OC2(C[NH2+]C3CCN(CC4CC4)CC3)CCC1(C(=O)[O-])CC2	REAL300018644621	1	59	0.0	-70.98	404.82	7.95	-63.03
CC(C)(C)C1=NC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CS1	REAL300018644622	0	55	0.0	-72.96	406.95	8.31	-64.65
CC(C)(C)C1=NC(CNCC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CS1	REAL300018644622	1	54	-1.0	-47.54	405.83	7.21	-40.33
CC1(C)OC2(C[NH2+]CC3=CSC(C4=CSC=C4)=N3)CCC1(C(=O)[O-])CC2	REAL300018644623	0	50	0.0	-75.59	396.12	8.49	-67.10
CC1(C)OC2(CNCC3=CSC(C4=CSC=C4)=N3)CCC1(C(=O)[O-])CC2	REAL300018644623	1	49	-1.0	-48.47	395.01	7.40	-41.07
CC1(C)OC2(C[NH2+]CC3=CC4=NC=CN=C4C=C3)CCC1(C(=O)[O-])CC2	REAL300018644624	0	51	0.0	-85.37	376.19	7.18	-78.19
CC1(C)OC2(C[NH2+]CC3=CC=CC=C3OC3CCCC3)CCC1(C(=O)[O-])CC2	REAL300018644625	0	61	0.0	-69.05	432.84	11.04	-58.01
CC1(C)OC2(C[NH2+]CC3=CN4C=C(Cl)C=CC4=N3)CCC1(C(=O)[O-])CC2	REAL300018644626	0	50	0.0	-77.63	383.94	9.78	-67.85
CC(C)(C)C1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)S1	REAL300018644627	0	55	0.0	-75.74	406.88	8.52	-67.22
CC(C)C[NH+]1CCC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CC1	REAL300018644628	0	62	1.0	-134.62	414.71	10.07	-124.55
CC(C)CN1CCC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CC1	REAL300018644628	1	61	0.0	-70.59	414.52	8.15	-62.44
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C(C)S1	REAL300018644629	0	50	0.0	-74.74	370.20	9.32	-65.42
CC1=CC=C(C2=CC=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)S2)C=C1	REAL300018644630	0	57	0.0	-76.85	429.49	12.24	-64.61
CC([NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2)C1CCCC1	REAL300018644631	0	53	0.0	-70.12	354.01	8.72	-61.40
C#CCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1	REAL300018644632	0	53	0.0	-80.31	397.28	9.54	-70.77
CC1(C)OC2(C[NH2+]C3CCN(CC4=CC=NC=C4)CC3)CCC1(C(=O)[O-])CC2	REAL300018644633	0	61	0.0	-74.84	427.18	7.57	-67.27
CC(C)(C)[NH+]1CCC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CC1	REAL300018644634	0	62	1.0	-131.43	404.93	9.40	-122.03
CC(C)(C)N1CCC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CC1	REAL300018644634	1	61	0.0	-70.43	403.24	7.28	-63.15
COCCCOC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644635	0	61	0.0	-77.49	446.67	8.87	-68.62
COC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CC=C1SC	REAL300018644636	0	55	0.0	-82.35	409.05	9.11	-73.24
CCOCC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CC=C1OC	REAL300018644637	0	61	0.0	-75.62	443.83	9.00	-66.62
CC1(C)OC2(C[NH2+]CC3=CC(C4=CC=CC=C4)=NN3)CCC1(C(=O)[O-])CC2	REAL300018644638	0	54	0.0	-85.25	399.65	8.72	-76.53
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644639	0	56	0.0	-80.73	418.44	9.75	-70.98
C=CCCC(CC)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644640	0	53	0.0	-68.69	364.02	9.05	-59.64
CCN1C=CN=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644641	0	50	0.0	-74.73	357.10	8.12	-66.61
CCN1C=CN=C1CNCC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644641	1	49	-1.0	-50.25	360.87	6.93	-43.32
CCCC(CC1=CC=CC=C1)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644642	0	59	0.0	-67.79	406.14	11.30	-56.49
CC1(C)OC2(C[NH2+]CC3=CN(C4=CC=CC=C4)N=N3)CCC1(C(=O)[O-])CC2	REAL300018644643	0	53	0.0	-83.44	393.14	8.59	-74.85
CC1(C)OC2(CNCC3=CN(C4=CC=CC=C4)N=N3)CCC1(C(=O)[O-])CC2	REAL300018644643	1	52	-1.0	-54.36	392.04	7.50	-46.86
CC1(C)OC2(C[NH2+]CC3=NC(C4=CC=CC=C4)=CS3)CCC1(C(=O)[O-])CC2	REAL300018644644	0	53	0.0	-76.38	403.29	9.54	-66.84
CCN1N=C(C)C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1C	REAL300018644645	0	56	0.0	-78.75	402.81	8.37	-70.38
C=CCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1Cl	REAL300018644646	0	55	0.0	-82.12	420.43	10.12	-72.00
CC1(C)OC2(C[NH2+]CC3=CN=C(C4=CC=CC=C4)S3)CCC1(C(=O)[O-])CC2	REAL300018644647	0	53	0.0	-78.02	405.07	9.75	-68.27
C=CCC(C)C(C)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644648	0	53	0.0	-69.88	362.62	8.75	-61.13
COCCC(CC1=CC=CC(F)=C1)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644649	0	60	0.0	-73.48	424.20	9.67	-63.81
CC(C)CCC1CCCC1[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644650	0	62	0.0	-69.93	423.20	10.97	-58.96
CCCCC1CCCC1[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644651	0	59	0.0	-69.50	405.41	10.45	-59.05
COC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C2OC(C)CC2=C1	REAL300018644652	0	59	0.0	-72.44	426.67	8.66	-63.78
CN1N=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C2=CC=CC=C21	REAL300018644653	0	53	0.0	-78.32	390.19	8.68	-69.64
CN1C=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=N1	REAL300018644654	0	47	0.0	-74.34	343.10	6.48	-67.86
CN1C=CC(CNCC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=N1	REAL300018644654	1	46	-1.0	-50.45	342.00	5.38	-45.07
CC1(C)OC2(C[NH2+]CC3=C4C=CC=CC4=NN3)CCC1(C(=O)[O-])CC2	REAL300018644655	0	50	0.0	-88.28	367.13	7.41	-80.87
CC1(C)OC2(C[NH2+]CC3=NNC4=CC=CC=C43)CCC1(C(=O)[O-])CC2	REAL300018644655	1	50	0.0	-78.57	367.33	7.39	-71.18
CN(C)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1F	REAL300018644656	0	55	0.0	-81.69	401.21	8.31	-73.38
CC1(C)OC2(C[NH2+]CC3=NC=CN3CC(F)(F)F)CCC1(C(=O)[O-])CC2	REAL300018644657	0	50	0.0	-78.03	377.77	8.32	-69.71
CC1(C)OC2(CNCC3=NC=CN3CC(F)(F)F)CCC1(C(=O)[O-])CC2	REAL300018644657	1	49	-1.0	-50.52	376.33	7.18	-43.34
CC1CCCCC1[NH+]1CCC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CC1	REAL300018644658	0	69	1.0	-136.78	444.40	11.50	-125.28
CC1(C)CC2=CC(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)=CC=C2O1	REAL300018644659	0	58	0.0	-79.87	417.55	10.01	-69.86
CC1=NSC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644660	0	46	0.0	-81.14	346.80	7.21	-73.93
CC1(C)OC2(C[NH2+]CC3=COC(C4=CC=CC=C4)=N3)CCC1(C(=O)[O-])CC2	REAL300018644661	0	53	0.0	-78.55	396.89	7.20	-71.35
CC1(C)OC2(CNCC3=COC(C4=CC=CC=C4)=N3)CCC1(C(=O)[O-])CC2	REAL300018644661	1	52	-1.0	-50.52	394.28	5.71	-44.81
CC1(C)OC2(C[NH2+]CC3=CSC(C4=CC=CS4)=N3)CCC1(C(=O)[O-])CC2	REAL300018644662	0	50	0.0	-76.01	396.72	8.58	-67.43
CC1(C)OC2(CNCC3=CSC(C4=CC=CS4)=N3)CCC1(C(=O)[O-])CC2	REAL300018644662	1	49	-1.0	-51.60	394.04	7.14	-44.46
CC(CC1=CSC=C1)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644663	0	50	0.0	-67.88	365.02	8.98	-58.90
CC1(C)OC2(C[NH2+]CC3CCCCCCC3)CCC1(C(=O)[O-])CC2	REAL300018644664	0	59	0.0	-72.63	382.58	9.91	-62.72
CC1=CSC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=N1	REAL300018644665	0	46	0.0	-73.78	346.72	6.50	-67.28
CC1=CSC(CNCC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=N1	REAL300018644665	1	45	-1.0	-47.89	344.15	5.05	-42.84
CC1=CC=CC(C2=NNC=C2C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644666	0	57	0.0	-77.89	417.56	9.29	-68.60
CC1=NC=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644667	0	49	0.0	-79.25	350.66	7.51	-71.74
CC(CSC(C)(C)C)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644668	0	56	0.0	-67.88	396.01	9.54	-58.34
CN(C)C1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)N1C	REAL300018644669	0	55	0.0	-81.02	392.58	8.17	-72.85
CC1(C)OC2(C[NH2+]CC3=NC(C4=CC=CC=C4)=CN3)CCC1(C(=O)[O-])CC2	REAL300018644670	0	54	0.0	-82.41	399.16	9.07	-73.34
CC(C)OCC(C)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644671	0	53	0.0	-67.96	371.22	7.24	-60.72
CC(C)COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1	REAL300018644672	0	60	0.0	-77.42	433.09	10.49	-66.93
COCCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1	REAL300018644673	0	58	0.0	-79.76	425.12	8.26	-71.50
COCC(CC(C)C)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644674	0	56	0.0	-69.60	385.86	7.33	-62.27
CC1(C)CCCC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C1	REAL300018644675	0	59	0.0	-73.54	395.12	10.01	-63.53
CC1=CC(N(C)C)=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644676	0	58	0.0	-73.47	406.00	9.75	-63.72
CC1(C)CCCC1[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644677	0	53	0.0	-66.58	356.56	9.06	-57.52
CC1(C)OC2(C[NH2+]CC3=CC=C4CCCC4=C3)CCC1(C(=O)[O-])CC2	REAL300018644678	0	54	0.0	-75.34	385.65	10.67	-64.67
CC1=CC=CC=C1CC(C)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644679	0	56	0.0	-70.48	390.92	10.55	-59.93
CC1=CC=CC(CC(C)[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644680	0	56	0.0	-69.93	396.35	10.77	-59.16
COC1=CC2=C(C=C1C[NH2+]CC13CCC(C(=O)[O-])(CC1)C(C)(C)O3)OCO2	REAL300018644681	0	54	0.0	-76.35	394.25	6.79	-69.56
COC1=CC(Cl)=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1OC	REAL300018644682	0	55	0.0	-77.29	410.82	8.46	-68.83
COC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)SC=C1	REAL300018644683	0	48	0.0	-68.14	360.25	7.17	-60.97
CC(C)COC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644684	0	60	0.0	-75.54	433.10	10.49	-65.05
CC1(C)OC2(C[NH2+]CC3=CC=C(F)C4=CC=CC=C34)CCC1(C(=O)[O-])CC2	REAL300018644685	0	53	0.0	-83.36	386.76	10.93	-72.43
CC1(C)OC2(C[NH2+]CCC3CCOCC3)CCC1(C(=O)[O-])CC2	REAL300018644686	0	54	0.0	-76.02	373.43	7.27	-68.75
CC1(C)OC2(C[NH2+]CC3CCSCC3)CCC1(C(=O)[O-])CC2	REAL300018644687	0	51	0.0	-77.96	360.59	8.78	-69.18
CC(C)COC1=CC=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644688	0	60	0.0	-69.24	431.75	10.56	-58.68
CC1(C)OC2(C[NH2+]CC3CCCCCC3)CCC1(C(=O)[O-])CC2	REAL300018644689	0	56	0.0	-73.37	372.33	9.55	-63.82
CC1(C)CC2=CC=CC(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)=C2O1	REAL300018644690	0	58	0.0	-69.40	417.41	9.99	-59.41
CC1(C)OC2(C[NH2+]CC3=C(Cl)C=NC=C3Cl)CCC1(C(=O)[O-])CC2	REAL300018644691	0	46	0.0	-70.64	363.61	7.82	-62.82
CC1(C)OC2(CNCC3=C(Cl)C=NC=C3Cl)CCC1(C(=O)[O-])CC2	REAL300018644691	1	45	-1.0	-46.43	361.10	6.38	-40.05
CC1(C)OC2(C[NH2+]CC3=NC4=C(CCCC4)S3)CCC1(C(=O)[O-])CC2	REAL300018644692	0	53	0.0	-73.17	388.75	8.51	-64.66
CC1(C)OC2(C[NH2+]CC3=CC=NC=C3Br)CCC1(C(=O)[O-])CC2	REAL300018644693	0	46	0.0	-76.90	350.99	7.57	-69.33
CC1(C)OC2(C[NH2+]CC3=CC=NC=C3Cl)CCC1(C(=O)[O-])CC2	REAL300018644694	0	46	0.0	-77.54	347.38	7.47	-70.07
CC(C)(C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2)N1CCOCC1	REAL300018644695	0	59	0.0	-72.05	393.24	5.74	-66.31
CCC([NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2)C1CCCC1	REAL300018644696	0	56	0.0	-67.63	372.00	9.38	-58.25
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=NN1C	REAL300018644697	0	50	0.0	-74.09	362.60	6.94	-67.15
CC1=CC(CNCC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=NN1C	REAL300018644697	1	49	-1.0	-50.56	361.49	5.84	-44.72
CC(CC1=CC=C(F)C=C1Cl)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644698	0	53	0.0	-73.61	395.03	10.50	-63.11
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C(C2=CC=CC=C2)=N1	REAL300018644699	0	57	0.0	-77.82	419.53	9.93	-67.89
CCC1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=N1	REAL300018644700	0	51	0.0	-83.44	373.09	7.35	-76.09
CC1(C)OC2(C[NH2+]CC3=CC=CC(N4C=CC=N4)=C3)CCC1(C(=O)[O-])CC2	REAL300018644701	0	54	0.0	-78.15	398.60	9.98	-68.17
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=NO1	REAL300018644702	0	46	0.0	-76.12	337.15	6.91	-69.21
CC1=CC(CNCC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=NO1	REAL300018644702	1	45	-1.0	-48.63	335.95	5.72	-42.91
CCN1C=NC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644703	0	50	0.0	-79.39	362.27	8.84	-70.55
CC1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)N1C	REAL300018644704	0	50	0.0	-80.24	359.90	7.69	-72.55
CC1(C)OC2(C[NH2+]CC3=CC4=CC=NC=C4C=C3)CCC1(C(=O)[O-])CC2	REAL300018644705	0	52	0.0	-83.77	381.14	9.25	-74.52
CC1(C)OC2(C[NH2+]CC3=CC=CC4=NNC=C43)CCC1(C(=O)[O-])CC2	REAL300018644706	0	50	0.0	-87.14	366.35	7.46	-79.68
CC1(C)OC2(C[NH2+]CC3=CC=CC4=CNN=C43)CCC1(C(=O)[O-])CC2	REAL300018644707	0	50	0.0	-70.47	366.41	7.45	-63.02
CC1(C)OC2(C[NH2+]CC3=CN=C4CCCN34)CCC1(C(=O)[O-])CC2	REAL300018644708	0	51	0.0	-79.45	366.24	8.35	-71.10
CC1(C)OC2(C[NH2+]C3CCN(S(C)(=O)=O)CC3)CCC1(C(=O)[O-])CC2	REAL300018644709	0	55	0.0	-85.73	393.88	4.58	-81.15
CC1(C)OC2(C[NH2+]CC3=CC=C(F)C=N3)CCC1(C(=O)[O-])CC2	REAL300018644710	0	46	0.0	-79.14	341.61	7.02	-72.12
CC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)SC=N1	REAL300018644711	0	46	0.0	-77.51	344.03	6.52	-70.99
COC1=CC(F)=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644712	0	51	0.0	-80.43	376.05	8.13	-72.30
CC(CC1=CN=CC=N1)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644713	0	51	0.0	-72.30	365.96	6.38	-65.92
CC(C)(C)C1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=N1	REAL300018644714	0	57	0.0	-82.33	411.63	8.68	-73.65
CC1=NOC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644715	0	46	0.0	-83.07	337.15	6.94	-76.13
CC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=CO1	REAL300018644716	0	47	0.0	-75.04	340.06	7.57	-67.47
CC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C(Cl)=C1	REAL300018644717	0	50	0.0	-69.94	374.26	9.87	-60.07
COC1=CC=C(OC(F)F)C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644718	0	55	0.0	-76.24	407.60	7.71	-68.53
CC1(C)OC2(C[NH2+]CC3=CC=C([N+](=O)[O-])C(Cl)=C3)CCC1(C(=O)[O-])CC2	REAL300018644719	0	49	0.0	-96.17	380.81	9.81	-86.36
CC1(C)OC2(C[NH2+]CCC3=CC=CC(Cl)=C3)CCC1(C(=O)[O-])CC2	REAL300018644720	0	50	0.0	-78.28	378.38	10.05	-68.23
CC1(C)OC2(C[NH2+]C3CCCC3C3=CC=CC=C3)CCC1(C(=O)[O-])CC2	REAL300018644721	0	57	0.0	-67.29	392.78	11.44	-55.85
CC1(C)OC2(C[NH2+]CC3=CC(Cl)=CC4=CC=CN=C43)CCC1(C(=O)[O-])CC2	REAL300018644722	0	52	0.0	-70.77	396.76	9.80	-60.97
CC1(C)OC2(C[NH2+]CC3=C(Cl)C=CC4=CC=CN=C43)CCC1(C(=O)[O-])CC2	REAL300018644723	0	52	0.0	-65.10	393.99	9.72	-55.38
CC1(C)OC2(C[NH2+]CC3=CC=C(F)C4=CC=CN=C34)CCC1(C(=O)[O-])CC2	REAL300018644724	0	52	0.0	-73.74	385.67	9.36	-64.38
CC1(C)OC2(C[NH2+]CC3=CC(F)=CC4=CC=CN=C43)CCC1(C(=O)[O-])CC2	REAL300018644725	0	52	0.0	-71.94	386.45	9.37	-62.57
CC1(C)OC2(C[NH2+]CC3=CC=C(Cl)C4=CC=CN=C34)CCC1(C(=O)[O-])CC2	REAL300018644726	0	52	0.0	-72.99	394.53	9.73	-63.26
CS(=O)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1	REAL300018644727	0	52	0.0	-87.76	392.35	7.36	-80.40
CC1(C)OC2(C[NH2+]CC3=CC=C([N+](=O)[O-])C=C3Cl)CCC1(C(=O)[O-])CC2	REAL300018644728	0	49	0.0	-85.51	381.06	9.88	-75.63
CC(C)CCN1C=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644729	0	60	0.0	-75.68	427.16	11.14	-64.54
CCC1=CC=C(C2=CC=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)O2)C=C1	REAL300018644730	0	60	0.0	-78.03	443.27	12.09	-65.94
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C(OC(F)F)=C1	REAL300018644731	0	55	0.0	-79.07	407.50	7.70	-71.37
CCC1CC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CCO1	REAL300018644732	0	54	0.0	-71.48	365.95	7.53	-63.95
CC(C)C1CC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CCO1	REAL300018644733	0	57	0.0	-73.32	382.94	8.06	-65.26
CCN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C(C2=CC=CC=C2)=N1	REAL300018644734	0	60	0.0	-77.60	441.05	10.80	-66.80
CC1(C)OC2(C[NH2+]CC3=CC=C4CCCCC4=C3)CCC1(C(=O)[O-])CC2	REAL300018644735	0	57	0.0	-74.80	402.84	11.26	-63.54
CC1(C)OC2(C[NH2+]C3CCC(C4CCCCC4)CC3)CCC1(C(=O)[O-])CC2	REAL300018644736	0	66	0.0	-70.35	436.64	11.76	-58.59
CC(C)CC(C)CC(C)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644737	0	61	0.0	-69.82	411.26	10.10	-59.72
CC1=CC=C(C(C)C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1	REAL300018644738	0	56	0.0	-74.43	397.56	10.74	-63.69
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1C(C)(C)C	REAL300018644739	0	63	0.0	-77.16	440.81	10.75	-66.41
COCC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)O1	REAL300018644740	0	51	0.0	-77.75	376.46	6.79	-70.96
CC(C)(C)OC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644741	0	60	0.0	-75.09	421.32	9.95	-65.14
CC(C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2)C1CCCCC1	REAL300018644742	0	59	0.0	-71.97	395.86	10.17	-61.80
CC1(C)OC2(C[NH2+]CC3=CC=C(S(N)(=O)=O)C=C3)CCC1(C(=O)[O-])CC2	REAL300018644743	0	52	0.0	-89.96	394.32	3.73	-86.23
CCC(CC)(CC)C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644744	0	58	0.0	-69.51	378.54	9.22	-60.29
CC1=CN=C(CNCC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)O1	REAL300018644745	0	45	-1.0	-49.91	334.83	2.85	-47.06
CC1=CN=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)O1	REAL300018644745	1	46	0.0	-76.20	337.55	4.32	-71.88
CC1(C)OC2(C[NH2+]C3CCC4=CC=CC(Cl)=C4C3)CCC1(C(=O)[O-])CC2	REAL300018644746	0	54	0.0	-73.20	391.54	10.75	-62.45
CC1=CNC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=N1	REAL300018644747	0	47	0.0	-79.03	341.48	6.10	-72.93
CC1=CNC(CNCC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=N1	REAL300018644747	1	46	-1.0	-52.96	338.91	4.67	-48.29
CCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C(C)=C1	REAL300018644748	0	57	0.0	-76.83	406.31	9.61	-67.22
COC1=CC(C)=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644749	0	54	0.0	-69.50	389.69	8.79	-60.71
CC1(C)OC2(C[NH2+]CC3CCC4=CC=CC=C4C3)CCC1(C(=O)[O-])CC2	REAL300018644750	0	57	0.0	-78.51	399.67	11.22	-67.29
CC1(C)OC2(C[NH2+]CC3=CC(Cl)=CC(Cl)=C3N)CCC1(C(=O)[O-])CC2	REAL300018644751	0	49	0.0	-80.03	381.80	7.86	-72.17
CC1(C)OC2(C[NH2+]C3CCC(C4=CC=C(F)C=C4)C3)CCC1(C(=O)[O-])CC2	REAL300018644752	0	57	0.0	-78.18	404.85	11.15	-67.03
CC1=NC(C)=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)O1	REAL300018644753	0	49	0.0	-79.65	358.27	4.91	-74.74
COCC1=CSC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644754	0	51	0.0	-75.34	385.77	7.62	-67.72
CCCC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)S1	REAL300018644755	0	53	0.0	-73.64	395.23	10.23	-63.41
CC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)N=C1	REAL300018644756	0	49	0.0	-74.10	356.64	7.59	-66.51
CC1(C)OC2(C[NH2+]CC3=CC=NS3)CCC1(C(=O)[O-])CC2	REAL300018644757	0	43	0.0	-80.95	325.03	6.59	-74.36
CC(C)N1C=CN=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644758	0	53	0.0	-77.60	380.99	8.58	-69.02
CC(C)N1C=CN=C1CNCC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644758	1	52	-1.0	-50.01	379.98	7.49	-42.52
CC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=CC=C1[N+](=O)[O-]	REAL300018644759	0	52	0.0	-88.73	377.89	9.91	-78.82
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CC=C1Br	REAL300018644760	0	50	0.0	-79.85	379.63	9.95	-69.90
COC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CC=C1Cl	REAL300018644761	0	51	0.0	-83.33	385.67	8.61	-74.72
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CS1	REAL300018644762	0	47	0.0	-74.97	352.00	8.51	-66.46
COC1=CC=CC(C)=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644763	0	54	0.0	-69.09	385.32	8.64	-60.45
CC1(C)OC2(C[NH2+]CC3=C4OC=CC4=CC=C3)CCC1(C(=O)[O-])CC2	REAL300018644764	0	50	0.0	-73.85	367.48	9.09	-64.76
CC1(C)OC2(C[NH2+]CC3=NN(C4=CC=CC=C4)C=C3)CCC1(C(=O)[O-])CC2	REAL300018644765	0	54	0.0	-77.25	399.12	9.89	-67.36
CC1(C)OC2(CNCC3=NN(C4=CC=CC=C4)C=C3)CCC1(C(=O)[O-])CC2	REAL300018644765	1	53	-1.0	-52.10	398.02	8.79	-43.31
CC1(C)OC2(C[NH2+]CC3=CN=C(C(F)(F)F)S3)CCC1(C(=O)[O-])CC2	REAL300018644766	0	46	0.0	-85.93	366.21	7.18	-78.75
CC1CSCC1[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644767	0	48	0.0	-72.30	339.86	7.90	-64.40
CCC1=NN(C)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644768	0	53	0.0	-79.09	384.09	7.91	-71.18
CC1(C)OC2(C[NH2+]CC3=NN4CCCCC4=C3)CCC1(C(=O)[O-])CC2	REAL300018644769	0	54	0.0	-73.75	384.74	8.10	-65.65
CC1(C)OC2(CNCC3=NN4CCCCC4=C3)CCC1(C(=O)[O-])CC2	REAL300018644769	1	53	-1.0	-50.56	383.73	7.00	-43.56
CCC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644770	0	53	0.0	-74.76	383.13	10.22	-64.54
COC1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)S1	REAL300018644771	0	47	0.0	-79.78	357.65	4.37	-75.41
CC1(C)OC2(C[NH2+]C3CC4=CC=C(Cl)C=C4C3)CCC1(C(=O)[O-])CC2	REAL300018644772	0	51	0.0	-79.70	378.59	10.34	-69.36
CC1=NC=CN=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644773	0	48	0.0	-76.55	347.20	5.57	-70.98
CC1(C)OC2(C[NH2+]C3CCC4(CC4)CC3)CCC1(C(=O)[O-])CC2	REAL300018644774	0	54	0.0	-71.42	370.54	9.44	-61.98
CC1(C)OC2(C[NH2+]CC3=CC4=C(C=N3)OCCO4)CCC1(C(=O)[O-])CC2	REAL300018644775	0	52	0.0	-77.60	379.67	6.12	-71.48
CC1(C)OC2(C[NH2+]CC3=CN=C4C=CC(Cl)=CN34)CCC1(C(=O)[O-])CC2	REAL300018644776	0	50	0.0	-82.27	383.81	9.73	-72.54
CC1(C)OC2(C[NH2+]C3C[C@@H]4CC[C@@H](C4)C3)CCC1(C(=O)[O-])CC2	REAL300018644777	0	54	0.0	-64.44	341.12	9.76	-54.68
CC1=CC=CN2C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)=CN=C12	REAL300018644778	0	53	0.0	-82.63	388.53	9.82	-72.81
CCN1N=CN=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644779	0	49	0.0	-84.38	358.20	7.89	-76.49
CCN1N=CN=C1CNCC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644779	1	48	-1.0	-51.34	356.22	6.79	-44.55
CN1C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CN=C1Cl	REAL300018644780	0	47	0.0	-84.34	356.47	7.65	-76.69
CN1C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CN=C1Br	REAL300018644781	0	47	0.0	-84.28	360.76	7.65	-76.63
CC1(C)OC2(C[NH2+]CC3=CN(C4=CC=C(F)C=C4)N=N3)CCC1(C(=O)[O-])CC2	REAL300018644782	0	53	0.0	-85.44	399.55	8.66	-76.78
CC1(C)OC2(CNCC3=CN(C4=CC=C(F)C=C4)N=N3)CCC1(C(=O)[O-])CC2	REAL300018644782	1	52	-1.0	-53.35	398.45	7.56	-45.79
CC1(C)OC2(C[NH2+]CC3=CC(C(F)(F)F)=NN3)CCC1(C(=O)[O-])CC2	REAL300018644783	0	47	0.0	-88.47	361.31	6.13	-82.34
CC1=CN=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)N1C	REAL300018644784	0	50	0.0	-78.66	360.54	7.61	-71.05
CC1=CN=C(CNCC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)N1C	REAL300018644784	1	49	-1.0	-53.41	357.95	6.18	-47.23
CC1(C)OC2(C[NH2+]CC3=CC4=C(F)C=CC=C4N3)CCC1(C(=O)[O-])CC2	REAL300018644785	0	51	0.0	-83.66	378.62	8.78	-74.88
CC1(C)OC2(C[NH2+]CC3=CC4=CC=C(F)C=C4N3)CCC1(C(=O)[O-])CC2	REAL300018644786	0	51	0.0	-84.24	378.43	8.78	-75.46
CCOC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=N1	REAL300018644787	0	53	0.0	-77.49	389.25	6.36	-71.13
CC1=C(Cl)C=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644788	0	50	0.0	-77.17	369.13	9.84	-67.33
CC1(C)OC2(C[NH2+]CC3=CC4=CC=NC=C4S3)CCC1(C(=O)[O-])CC2	REAL300018644789	0	49	0.0	-82.61	372.26	8.52	-74.09
CC1=CC=CC2=NC=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)N21	REAL300018644790	0	53	0.0	-81.65	378.02	9.63	-72.02
CC(CCC1=NNC2=CC=CC=C21)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644791	0	59	0.0	-77.96	424.06	9.45	-68.51
CCC([NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2)C1CC1(C)C	REAL300018644792	0	56	0.0	-68.85	370.72	9.26	-59.59
C=CCCCCCC(C)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644793	0	59	0.0	-69.57	414.50	10.77	-58.80
C=CCCCCC(C)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644794	0	56	0.0	-69.84	393.00	9.99	-59.85
CC1=CC(Cl)=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644795	0	50	0.0	-78.00	378.28	9.93	-68.07
COCC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1	REAL300018644796	0	54	0.0	-77.33	395.20	8.50	-68.83
COCC(CC(C)(C)C)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644797	0	59	0.0	-64.85	399.09	8.27	-56.58
CC1(C)OC2(C[NH2+]CC3=CC4=CC=CC(F)=C4N=C3)CCC1(C(=O)[O-])CC2	REAL300018644798	0	52	0.0	-88.80	387.66	9.23	-79.57
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CC2=CC=CN=C12	REAL300018644799	0	55	0.0	-83.36	401.37	9.96	-73.40
CC(C)C1CCCC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C1	REAL300018644800	0	59	0.0	-70.14	388.61	10.08	-60.06
CC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)SN=N1	REAL300018644801	0	45	0.0	-86.20	339.29	5.92	-80.28
CCCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1C	REAL300018644802	0	60	0.0	-77.56	433.07	10.54	-67.02
COC1=C(C)C=NC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1C	REAL300018644803	0	56	0.0	-73.78	402.70	7.57	-66.21
COC1=CC2=CC=CC=C2C=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644804	0	57	0.0	-73.53	413.98	10.41	-63.12
CC1(C)OC2(C[NH2+]C3CCCCC34CCCC4)CCC1(C(=O)[O-])CC2	REAL300018644805	0	60	0.0	-67.17	389.77	10.42	-56.75
CCC1CCCC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C1	REAL300018644806	0	56	0.0	-70.68	378.10	9.40	-61.28
CC1(C)OC2(C[NH2+]CC3=CC=C(S(C)(=O)=O)S3)CCC1(C(=O)[O-])CC2	REAL300018644807	0	50	0.0	-88.07	393.23	5.46	-82.61
CC1(C)OC2(C[NH2+]CC3=CC=CC(F)=C3N)CCC1(C(=O)[O-])CC2	REAL300018644808	0	49	0.0	-78.17	356.12	6.90	-71.27
CC1(C)OC2(C[NH2+]CC3=CC=C(C(F)F)C=C3)CCC1(C(=O)[O-])CC2	REAL300018644809	0	50	0.0	-80.24	372.32	9.63	-70.61
CC1(C)OC2(C[NH2+]CC3=CC4=CC(Cl)=CN=C4O3)CCC1(C(=O)[O-])CC2	REAL300018644810	0	49	0.0	-85.22	379.65	6.74	-78.48
CC1(C)OC2(C[NH2+]CC3=CC=CC4=C3CCC4)CCC1(C(=O)[O-])CC2	REAL300018644811	0	54	0.0	-74.85	384.44	10.59	-64.26
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C([N+](=O)[O-])=N1	REAL300018644812	0	49	0.0	-85.42	368.33	8.15	-77.27
CC1(C)OC2(C[NH2+]CC3=NC(Cl)=CS3)CCC1(C(=O)[O-])CC2	REAL300018644813	0	43	0.0	-77.60	341.90	6.33	-71.27
CC1(C)OC2(CNCC3=NC(Cl)=CS3)CCC1(C(=O)[O-])CC2	REAL300018644813	1	42	-1.0	-47.91	339.33	4.88	-43.03
COC1=NSC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644814	0	47	0.0	-82.72	357.45	4.69	-78.03
CC1(C)OC2(C[NH2+]CC3=NC=CC4=CC=CC=C43)CCC1(C(=O)[O-])CC2	REAL300018644815	0	52	0.0	-75.18	377.97	9.05	-66.13
COC1=CC=CC(Cl)=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644816	0	51	0.0	-65.45	382.45	8.56	-56.89
CC1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)N1C1=CC=CC=C1	REAL300018644817	0	57	0.0	-74.93	419.27	11.07	-63.86
CC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=NN1C	REAL300018644818	0	50	0.0	-78.26	359.82	7.03	-71.23
CCCN1N=C(C)C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1C	REAL300018644819	0	59	0.0	-77.94	425.34	9.16	-68.78
CCN(CC)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1F	REAL300018644820	0	61	0.0	-81.51	439.41	9.83	-71.68
CCOC1CC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C12CCCC2	REAL300018644821	0	61	0.0	-68.97	420.69	9.85	-59.12
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644822	0	58	0.0	-75.74	415.96	11.30	-64.44
CCC([NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2)C1CCC1	REAL300018644823	0	53	0.0	-67.83	356.33	8.88	-58.95
CC1(C)OC2(C[NH2+]C3CC4CCC(C4)C3)CCC1(C(=O)[O-])CC2	REAL300018644824	0	54	0.0	-70.39	356.50	8.93	-61.46
CC1(C)OC2(C[NH2+]C3CCCC34CCCC4)CCC1(C(=O)[O-])CC2	REAL300018644825	0	57	0.0	-68.28	377.68	10.22	-58.06
CCCC(C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2)C1=CC=CC=C1	REAL300018644826	0	59	0.0	-73.77	418.41	11.42	-62.35
CC1CC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CC(C2=CC=CC=C2)C1	REAL300018644827	0	63	0.0	-73.45	430.07	11.98	-61.47
CC1(C)OC2(C[NH2+]CC3=CN=C(C4CC4)O3)CCC1(C(=O)[O-])CC2	REAL300018644828	0	50	0.0	-79.31	368.96	6.07	-73.24
CC(C)OC1=CC=C(F)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644829	0	57	0.0	-72.06	414.59	9.77	-62.29
CC(C)(C)C1CC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C1	REAL300018644830	0	56	0.0	-70.37	379.83	9.29	-61.08
CC1(C)OC2(C[NH2+]CC3=NC4=CC=C(F)C=C4S3)CCC1(C(=O)[O-])CC2	REAL300018644831	0	49	0.0	-78.18	378.31	8.29	-69.89
CC1(C)OC2(C[NH2+]CC3=CC(F)=CC=C3OC(F)F)CCC1(C(=O)[O-])CC2	REAL300018644832	0	51	0.0	-78.52	384.53	8.50	-70.02
COC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CC2=CC=CC=C21	REAL300018644833	0	57	0.0	-80.88	414.61	10.37	-70.51
CCOC1=CN=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644834	0	53	0.0	-80.29	386.53	7.19	-73.10
CCOC1=CC(F)=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644835	0	54	0.0	-80.09	397.91	9.06	-71.03
COC1=CC=C(C(C)C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1	REAL300018644836	0	57	0.0	-77.56	405.63	9.37	-68.19
CN1N=C(C2CC2)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644837	0	54	0.0	-83.05	392.57	8.44	-74.61
CC1(C)OC2(C[NH2+]C3CC[N@@H+]4CCCC4C3)CCC1(C(=O)[O-])CC2	REAL300018644838	0	57	1.0	-132.69	381.11	9.11	-123.58
CC1(C)OC2(C[NH2+]C3CC[N@H+]4CCCC4C3)CCC1(C(=O)[O-])CC2	REAL300018644838	1	57	1.0	-133.33	374.94	9.25	-124.08
CC1(C)OC2(C[NH2+]C3CCC4(CCCCC4)CC3)CCC1(C(=O)[O-])CC2	REAL300018644839	0	63	0.0	-71.91	407.60	10.63	-61.28
CC([NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2)C(C)C1=CC=CC=C1	REAL300018644840	0	56	0.0	-68.20	390.74	10.36	-57.84
CC1(C)OC2(C[NH2+]C3CC4=C(C3)C3=CC=CC=C3N4)CCC1(C(=O)[O-])CC2	REAL300018644841	0	55	0.0	-81.12	393.56	9.86	-71.26
CC1CN(CC2=CC=CC=C2)CC1[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644842	0	62	0.0	-70.67	432.39	8.73	-61.94
COC1=CC=CC2=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)C=CC=C12	REAL300018644843	0	57	0.0	-79.73	409.57	10.25	-69.48
CC1(C)OC2(C[NH2+]CC3=CC=NN3CC3CC3)CCC1(C(=O)[O-])CC2	REAL300018644844	0	54	0.0	-79.84	389.63	8.82	-71.02
CC(CCC1=CC=CN=C1)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644845	0	55	0.0	-76.55	391.93	9.11	-67.44
CC(C)C1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644846	0	56	0.0	-74.72	400.47	10.71	-64.01
CN1N=CN=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644847	0	46	0.0	-84.74	336.38	7.03	-77.71
CN1N=CN=C1CNCC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644847	1	45	-1.0	-51.46	334.40	5.92	-45.54
CC1(C)OC2(C[NH2+]CC3=CC=C(S(N)(=O)=O)O3)CCC1(C(=O)[O-])CC2	REAL300018644848	0	49	0.0	-89.02	377.66	1.90	-87.12
CC1(C)OC2(CNCC3=CC=C(S(N)(=O)=O)O3)CCC1(C(=O)[O-])CC2	REAL300018644848	1	48	-1.0	-58.00	374.98	0.44	-57.56
CC1(C)OC2(C[NH2+]C3CC=C(C4=CC=C(F)C=C4)CC3)CCC1(C(=O)[O-])CC2	REAL300018644849	0	58	0.0	-77.28	418.73	11.79	-65.49
CC1(C)OC2(C[NH2+]C3CCC4(CCOCC4)CC3)CCC1(C(=O)[O-])CC2	REAL300018644850	0	61	0.0	-75.20	399.12	8.28	-66.92
COC1=CN=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1C	REAL300018644851	0	53	0.0	-79.81	378.68	6.93	-72.88
CC1(C)OC2(C[NH2+]CC3=CC=CC(Cl)=C3N)CCC1(C(=O)[O-])CC2	REAL300018644852	0	49	0.0	-76.90	365.18	7.39	-69.51
CCC1=CNC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=N1	REAL300018644853	0	50	0.0	-78.81	363.02	6.83	-71.98
CCC1=CNC(CNCC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=N1	REAL300018644853	1	49	-1.0	-52.67	360.35	5.40	-47.27
CC1(C)OC2(C[NH2+]CCC3=CC=C(F)C=C3Cl)CCC1(C(=O)[O-])CC2	REAL300018644854	0	50	0.0	-78.54	381.80	10.01	-68.53
CC1(C)OC2(C[NH2+]CC3=CC4=CN=CC=C4O3)CCC1(C(=O)[O-])CC2	REAL300018644855	0	49	0.0	-83.45	362.84	7.56	-75.89
CC1(C)OC2(C[NH2+]CC3=CC=C(C(F)(F)F)S3)CCC1(C(=O)[O-])CC2	REAL300018644856	0	47	0.0	-81.93	371.11	9.09	-72.84
CC1=C2C=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)NC2=CC=C1	REAL300018644857	0	54	0.0	-80.87	393.06	9.35	-71.52
CCOC1CCC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CC1	REAL300018644858	0	57	0.0	-69.40	391.37	8.28	-61.12
CC1(C)OC2(C[NH2+]CC3=CSC(C(F)(F)F)=C3)CCC1(C(=O)[O-])CC2	REAL300018644859	0	47	0.0	-82.61	370.75	8.91	-73.70
CCCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C(C)=C1	REAL300018644860	0	60	0.0	-76.62	427.76	10.42	-66.20
CC1=C(C)NC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=N1	REAL300018644861	0	50	0.0	-78.43	361.32	6.62	-71.81
CC1=C(C)NC(CNCC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=N1	REAL300018644861	1	49	-1.0	-50.77	360.22	5.54	-45.23
CC1=CCC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CC1	REAL300018644862	0	51	0.0	-70.88	352.20	8.73	-62.15
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1OC1CC1	REAL300018644863	0	59	0.0	-83.59	430.18	9.64	-73.95
CC1(C)OC2(C[NH2+]C3CCC4(CCCC4)CC3)CCC1(C(=O)[O-])CC2	REAL300018644864	0	60	0.0	-71.09	397.04	10.31	-60.78
CC1(C)OC2(C[NH2+]CC3=CC=C(C(F)F)N=C3)CCC1(C(=O)[O-])CC2	REAL300018644865	0	49	0.0	-85.70	368.14	7.88	-77.82
CC1(C)OC2(C[NH2+]C3CCC4=CC=CC=C4CC3)CCC1(C(=O)[O-])CC2	REAL300018644866	0	57	0.0	-75.43	391.32	10.72	-64.71
CC1(C)OC2(C[NH2+]CC3=NC=C(Br)S3)CCC1(C(=O)[O-])CC2	REAL300018644867	0	43	0.0	-76.78	346.62	6.64	-70.14
CC1(C)OC2(CNCC3=NC=C(Br)S3)CCC1(C(=O)[O-])CC2	REAL300018644867	1	42	-1.0	-47.99	344.10	5.16	-42.83
CCC1(C)CCC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CC1	REAL300018644868	0	59	0.0	-70.57	387.23	9.52	-61.05
CC1(C)OC2(C[NH2+]C3CCCC4=CC=CC=C4C3)CCC1(C(=O)[O-])CC2	REAL300018644869	0	57	0.0	-73.09	391.39	10.73	-62.36
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C(C(F)F)=N1	REAL300018644870	0	50	0.0	-76.89	370.36	7.44	-69.45
CC([NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2)C1CCCCCC1	REAL300018644871	0	59	0.0	-70.62	383.35	9.87	-60.75
CC([NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018644872	0	59	0.0	-72.39	425.57	11.12	-61.27
CCC1(CC)CCC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CC1	REAL300018644873	0	62	0.0	-71.04	401.70	10.00	-61.04
CC1(C)OC2(C[NH2+]CC3=CC=CC4=C3CCOC4)CCC1(C(=O)[O-])CC2	REAL300018644874	0	55	0.0	-77.61	387.05	8.73	-68.88
CC1(C)OC2(C[NH2+]CC3CC3C3=CC=C(F)C=C3)CCC1(C(=O)[O-])CC2	REAL300018644875	0	54	0.0	-79.69	395.73	10.95	-68.74
CC(CC1=COC2=CC=CC=C12)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644876	0	56	0.0	-71.86	401.48	10.45	-61.41
CC1(C)OC2(C[NH2+]CC3=CC=CC(S(N)(=O)=O)=C3)CCC1(C(=O)[O-])CC2	REAL300018644877	0	52	0.0	-87.06	394.42	3.74	-83.32
CCCN1N=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644878	0	53	0.0	-80.56	379.35	8.06	-72.50
CC1=CC=C2C=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)NC2=C1	REAL300018644879	0	54	0.0	-80.52	393.39	9.37	-71.15
CC1(C)OC2(C[NH2+]CC3=C4CCCN4N=C3)CCC1(C(=O)[O-])CC2	REAL300018644880	0	51	0.0	-79.04	366.71	7.37	-71.67
CC1(C)OC2(C[NH2+]CC3=NN4CCCC4=C3)CCC1(C(=O)[O-])CC2	REAL300018644881	0	51	0.0	-74.81	366.78	7.28	-67.53
CC1(C)OC2(CNCC3=NN4CCCC4=C3)CCC1(C(=O)[O-])CC2	REAL300018644881	1	50	-1.0	-53.66	364.10	5.84	-47.82
CC1(C)OC2(C[NH2+]CC3=NC=C(C(F)(F)F)S3)CCC1(C(=O)[O-])CC2	REAL300018644882	0	46	0.0	-79.96	365.49	7.09	-72.87
CC1(C)OC2(CNCC3=NC=C(C(F)(F)F)S3)CCC1(C(=O)[O-])CC2	REAL300018644882	1	45	-1.0	-47.43	363.20	5.63	-41.80
CC1(C)OC2(C[NH2+]CC3=CC=CC(F)=C3OC(F)F)CCC1(C(=O)[O-])CC2	REAL300018644883	0	51	0.0	-76.88	384.57	8.51	-68.37
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644884	0	55	0.0	-87.53	399.35	10.42	-77.11
CC1(C)OC2(C[NH2+]C3CCCCC(C4=CC=CC=C4)C3)CCC1(C(=O)[O-])CC2	REAL300018644885	0	63	0.0	-74.57	428.17	12.10	-62.47
CC(C)C1CCC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C1	REAL300018644886	0	56	0.0	-70.50	380.57	9.41	-61.09
CC1(C)OC2(C[NH2+]CC3=CC4=CC=CN=C4O3)CCC1(C(=O)[O-])CC2	REAL300018644887	0	49	0.0	-84.41	362.88	6.24	-78.17
CC1(C)OC2(C[NH2+]C3CCCC3C3=CC=C(Cl)C=C3)CCC1(C(=O)[O-])CC2	REAL300018644888	0	57	0.0	-69.75	407.27	11.88	-57.87
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CC=C1N1C=NC=N1	REAL300018644889	0	56	0.0	-86.84	414.54	12.31	-74.53
CC1CCCC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CC1	REAL300018644890	0	56	0.0	-69.84	371.01	9.18	-60.66
CCC1CCCC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CC1	REAL300018644891	0	59	0.0	-69.70	388.65	9.79	-59.91
CC1(C)OC2(C[NH2+]C3CCCC(C)(C)CC3)CCC1(C(=O)[O-])CC2	REAL300018644892	0	59	0.0	-69.61	379.43	9.33	-60.28
CC(C)(C)C1CCCC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CC1	REAL300018644893	0	65	0.0	-70.91	420.65	10.68	-60.23
CC1CC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CC[N@@H+]1C	REAL300018644894	0	56	1.0	-132.95	368.47	8.64	-124.31
CC1CC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CC[N@H+]1C	REAL300018644894	1	56	1.0	-131.62	367.79	8.14	-123.48
CC1CC([NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)CCN1C	REAL300018644894	1	55	0.0	-71.30	365.63	5.90	-65.40
CC1(C)OC2(C[NH2+]CC3=CC4=CC(F)=CC=C4O3)CCC1(C(=O)[O-])CC2	REAL300018644895	0	50	0.0	-82.29	374.52	9.36	-72.93
CC([NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2)C1CCCO1	REAL300018644896	0	51	0.0	-67.91	349.05	6.60	-61.31
CC1(C)OC2(C[NH2+]CC3=CC=C(OCC(F)F)C=C3)CCC1(C(=O)[O-])CC2	REAL300018644897	0	54	0.0	-82.62	404.51	9.31	-73.31
COCC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644898	0	54	0.0	-76.50	395.31	8.51	-67.99
CN(C)CC1=NC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CS1	REAL300018644899	0	54	0.0	-74.15	402.69	5.45	-68.70
CN(C)CC1=NC(CNCC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CS1	REAL300018644899	1	53	-1.0	-48.52	400.34	4.16	-44.36
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C(OC(F)F)C=C1C	REAL300018644900	0	57	0.0	-75.11	416.37	9.61	-65.50
CC1=CC=C(CC[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1	REAL300018644901	0	53	0.0	-75.41	383.05	10.22	-65.19
CCCCC(C)C(C)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644902	0	58	0.0	-68.59	393.56	9.79	-58.80
COC1=CC(C)=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1OC	REAL300018644903	0	58	0.0	-81.34	414.26	8.50	-72.84
CC1(C)OC2(C[NH2+]CC3=CC=CC=C3C3CC3)CCC1(C(=O)[O-])CC2	REAL300018644904	0	54	0.0	-73.60	383.25	10.77	-62.83
CC1(C)OC2(C[NH2+]CCC3=CC=C(F)C=C3F)CCC1(C(=O)[O-])CC2	REAL300018644905	0	50	0.0	-79.24	373.51	9.65	-69.59
CC1=CC(CC[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CC(C)=C1	REAL300018644906	0	56	0.0	-75.42	404.46	10.86	-64.56
COC1=CC=C(N2C=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)C=N2)C=C1	REAL300018644907	0	58	0.0	-83.51	428.46	9.28	-74.23
CC(CCC1=CSC=C1)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644908	0	53	0.0	-73.83	387.09	9.84	-63.99
CC1(C)OC2(C[NH2+]CC3=CNN=C3C3=CSC=C3)CCC1(C(=O)[O-])CC2	REAL300018644909	0	51	0.0	-79.57	387.01	7.63	-71.94
CC1(C)OC2(C[NH2+]CC3=CC(C4=CC=CC=N4)=NN3)CCC1(C(=O)[O-])CC2	REAL300018644910	0	53	0.0	-84.52	396.43	7.03	-77.49
CC(CC1=CN(C)N=C1)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644911	0	53	0.0	-71.33	378.11	7.77	-63.56
CN1N=CC2=CC(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)=CN=C21	REAL300018644912	0	52	0.0	-88.28	384.45	7.90	-80.38
CC(CCC1=CC=C(F)C=C1F)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644913	0	56	0.0	-75.97	408.97	10.98	-64.99
COCC(CC1CCOCC1)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644914	0	61	0.0	-73.75	418.54	6.96	-66.79
CN1C=C(CCC[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=N1	REAL300018644915	0	53	0.0	-79.17	385.83	8.07	-71.10
CC1(C)OC2(C[NH2+]C3CCCC3C3=CC=CC=C3Cl)CCC1(C(=O)[O-])CC2	REAL300018644916	0	57	0.0	-66.93	406.39	11.87	-55.06
CC1CCC2=C(C1)SC(C[NH2+]CC13CCC(C(=O)[O-])(CC1)C(C)(C)O3)=N2	REAL300018644917	0	56	0.0	-72.95	409.55	9.12	-63.83
CCC1=CN=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)S1	REAL300018644918	0	49	0.0	-73.07	368.41	7.49	-65.58
CCC1=CN=C(CNCC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)S1	REAL300018644918	1	48	-1.0	-47.47	367.31	6.39	-41.08
CC1(C)OC2(C[NH2+]CC3=CC=C(F)N=C3)CCC1(C(=O)[O-])CC2	REAL300018644919	0	46	0.0	-87.03	341.40	6.92	-80.11
CC1(C)OC2(C[NH2+]CC3=CC=CC=C3N3CCCCC3)CCC1(C(=O)[O-])CC2	REAL300018644920	0	62	0.0	-69.25	434.03	10.81	-58.44
CC1(C)OC2(C[NH2+]C3CCC4COCCC4C3)CCC1(C(=O)[O-])CC2	REAL300018644921	0	58	0.0	-74.38	385.33	8.30	-66.08
CC1(C)CC2(CC([NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)C2)CO1	REAL300018644922	0	58	0.0	-75.20	404.20	8.33	-66.87
CC1CC2(CC([NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)C2)CO1	REAL300018644923	0	55	0.0	-74.89	383.81	7.65	-67.24
CC1(C)OC2(C[NH2+]C3CCOC4=CC=CC=C4C3)CCC1(C(=O)[O-])CC2	REAL300018644924	0	55	0.0	-74.95	384.77	9.00	-65.95
CC1(C)OC2(C[NH2+]C3CCCC4=C(C=CS4)C3)CCC1(C(=O)[O-])CC2	REAL300018644925	0	54	0.0	-73.73	383.96	9.94	-63.79
CN1C=NC2=CC=CC(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)=C21	REAL300018644926	0	53	0.0	-83.34	378.54	10.02	-73.32
COC1=CC=C(C)C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644927	0	54	0.0	-75.18	384.52	8.71	-66.47
CC1(C)OC2(C[NH2+]CC3=NOC(C4CCC4)=C3)CCC1(C(=O)[O-])CC2	REAL300018644928	0	53	0.0	-76.26	385.38	9.01	-67.25
CC1(C)OC2(CNCC3=NOC(C4CCC4)=C3)CCC1(C(=O)[O-])CC2	REAL300018644928	1	52	-1.0	-50.65	382.71	7.57	-43.08
CC1(C2=CC(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)=NO2)CC1	REAL300018644929	0	53	0.0	-76.37	387.81	8.92	-67.45
CC1(C2=CC(CNCC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)=NO2)CC1	REAL300018644929	1	52	-1.0	-50.73	385.14	7.49	-43.24
CCC1=CC=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644930	0	53	0.0	-73.13	373.57	10.05	-63.08
CC1=CC(F)=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644931	0	50	0.0	-79.18	367.96	9.50	-69.68
CC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C(C)=C1C	REAL300018644932	0	56	0.0	-73.60	389.69	10.50	-63.10
CC(C)(C)C1=CC=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644933	0	59	0.0	-67.50	391.06	11.07	-56.43
CC1(C)OC2(C[NH2+]CC3=CN=C4CCCCCN34)CCC1(C(=O)[O-])CC2	REAL300018644934	0	57	0.0	-79.92	396.31	9.16	-70.76
COC1=CC=C2SC(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)=CC2=C1	REAL300018644935	0	54	0.0	-79.06	407.07	9.60	-69.46
CC1(C)OC2(C[NH2+]CC3=CON=C3C3CC3)CCC1(C(=O)[O-])CC2	REAL300018644936	0	50	0.0	-82.77	368.36	8.37	-74.40
CC1(C)OC2(C[NH2+]CC3=CC(C4=CC=CC=C4)=NO3)CCC1(C(=O)[O-])CC2	REAL300018644937	0	53	0.0	-86.66	395.19	9.93	-76.73
CCN1CCC2=CC(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)=CC=C21	REAL300018644938	0	59	0.0	-77.08	419.44	9.39	-67.69
CC1(C)CC2(CO1)CCC([NH2+]CC13CCC(C(=O)[O-])(CC1)C(C)(C)O3)CC2	REAL300018644939	0	64	0.0	-75.91	425.00	9.05	-66.86
CSC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1Cl	REAL300018644940	0	51	0.0	-82.38	395.36	10.23	-72.15
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CC=C1C1CC1	REAL300018644941	0	57	0.0	-75.15	406.57	11.39	-63.76
COC1=CC=CC2=C1CCCC([NH2+]CC13CCC(C(=O)[O-])(CC1)C(C)(C)O3)C2	REAL300018644942	0	61	0.0	-75.50	419.47	10.16	-65.34
CCOC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CC=N1	REAL300018644943	0	53	0.0	-81.50	389.08	6.40	-75.10
CC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1C1CC1	REAL300018644944	0	57	0.0	-75.13	406.68	11.41	-63.72
CC1=NN(C2=CC=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)C(C)=C2)C=C1	REAL300018644945	0	60	0.0	-83.67	435.25	11.17	-72.50
CC(C)CC1CCCC1[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644946	0	59	0.0	-69.50	400.94	10.16	-59.34
CC1(C)OC2(C[NH2+]C3CC(C4CCC4)C3)CCC1(C(=O)[O-])CC2	REAL300018644947	0	54	0.0	-70.77	376.75	9.77	-61.00
CC1(C)OC2(C[NH2+]CC3=CN=C(C4CCOCC4)O3)CCC1(C(=O)[O-])CC2	REAL300018644948	0	57	0.0	-81.12	412.51	5.23	-75.89
CC1(C)OC2(C[NH2+]CC3=NOC(C4CC4)=C3)CCC1(C(=O)[O-])CC2	REAL300018644949	0	50	0.0	-76.48	368.81	8.49	-67.99
CC1(C)OC2(CNCC3=NOC(C4CC4)=C3)CCC1(C(=O)[O-])CC2	REAL300018644949	1	49	-1.0	-48.98	367.71	7.40	-41.58
CC1OC2=CC=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)C=C2C1C	REAL300018644950	0	58	0.0	-79.61	413.53	9.87	-69.74
CC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1OC(F)F	REAL300018644951	0	54	0.0	-75.46	399.47	9.09	-66.37
CC(C)C1=CC=C(O)C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644952	0	57	0.0	-74.94	408.13	8.09	-66.85
CC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)NN=C1C(F)(F)F	REAL300018644953	0	50	0.0	-88.28	375.70	6.63	-81.65
CC1(C)OC2(C[NH2+]C3CCC4(CCC4)CC3)CCC1(C(=O)[O-])CC2	REAL300018644954	0	57	0.0	-70.69	382.95	9.79	-60.90
CC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1O	REAL300018644955	0	51	0.0	-77.47	371.23	6.67	-70.80
CC1(C)OC2(C[NH2+]CC3=NC(C4CC4)=CS3)CCC1(C(=O)[O-])CC2	REAL300018644956	0	50	0.0	-74.08	375.88	7.97	-66.11
CC1(C)OC2(CNCC3=NC(C4CC4)=CS3)CCC1(C(=O)[O-])CC2	REAL300018644956	1	49	-1.0	-48.11	373.20	6.53	-41.58
CC1(C)OC2(C[NH2+]CC3=CN(CC4CC4)N=N3)CCC1(C(=O)[O-])CC2	REAL300018644957	0	53	0.0	-81.89	389.77	7.66	-74.23
CC1(C)OC2(CNCC3=CN(CC4CC4)N=N3)CCC1(C(=O)[O-])CC2	REAL300018644957	1	52	-1.0	-53.22	388.67	6.56	-46.66
CC1(C)OC2(C[NH2+]CC3=CC=C4CCOC4=C3)CCC1(C(=O)[O-])CC2	REAL300018644958	0	52	0.0	-77.77	375.88	8.56	-69.21
CC1(C)OC2(C[NH2+]CC3=NC4=C(CCCC4)N3)CCC1(C(=O)[O-])CC2	REAL300018644959	0	54	0.0	-78.48	383.18	7.83	-70.65
CC1(C)OC2(CNCC3=NC4=C(CCCC4)N3)CCC1(C(=O)[O-])CC2	REAL300018644959	1	53	-1.0	-50.91	382.08	6.76	-44.15
CC1(C)OC2(C[NH2+]CC3=CC=C4COCCC4=C3)CCC1(C(=O)[O-])CC2	REAL300018644960	0	55	0.0	-77.77	393.96	8.87	-68.90
CC1=CC=CC(F)=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644961	0	50	0.0	-70.92	362.46	9.30	-61.62
CC1(C)OC2(C[NH2+]CC3=CC=CC=C3C3CCC3)CCC1(C(=O)[O-])CC2	REAL300018644962	0	57	0.0	-73.95	399.60	11.23	-62.72
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C(C2CCOCC2)=N1	REAL300018644963	0	61	0.0	-83.13	437.93	7.91	-75.22
CC1(C)OC2(C[NH2+]CC3=CN=CC(C4=CC=CN=C4)=C3)CCC1(C(=O)[O-])CC2	REAL300018644964	0	55	0.0	-84.49	404.43	8.61	-75.88
CC1(C)OC2(C[NH2+]C3CC(COCC4=CC=CC=C4)C3)CCC1(C(=O)[O-])CC2	REAL300018644965	0	61	0.0	-73.51	443.23	10.75	-62.76
CSC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644966	0	51	0.0	-76.05	380.46	9.80	-66.25
CC(C)(C)N1N=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644967	0	56	0.0	-78.97	387.81	8.35	-70.62
CC1(C)OC2(C[NH2+]C3CCC4=CC(Cl)=CC=C4C3)CCC1(C(=O)[O-])CC2	REAL300018644968	0	54	0.0	-78.36	394.16	10.82	-67.54
CC1(C)C2CC([NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)CC21	REAL300018644969	0	54	0.0	-70.45	365.40	9.29	-61.16
CC(C)C1=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)N(C)N=C1	REAL300018644970	0	56	0.0	-82.10	402.30	8.25	-73.85
CCC([NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2)C(C)CC1=CC=CC=C1	REAL300018644971	0	62	0.0	-72.65	420.86	11.53	-61.12
CCN1C=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=N1	REAL300018644972	0	50	0.0	-73.88	364.63	7.34	-66.54
CCN1C=CC(CNCC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=N1	REAL300018644972	1	49	-1.0	-50.27	363.53	6.24	-44.03
CC1(C)OC2(C[NH2+]CC3=CC=C(CC4CC4)S3)CCC1(C(=O)[O-])CC2	REAL300018644973	0	54	0.0	-73.67	405.45	11.04	-62.63
CC1(C)OC2(C[NH2+]CC3=CC=C(OC4CC4)C=C3)CCC1(C(=O)[O-])CC2	REAL300018644974	0	55	0.0	-78.92	400.72	9.72	-69.20
CC1=NC=CN1C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C(C)=C1	REAL300018644975	0	60	0.0	-85.24	434.67	11.85	-73.39
CC1=C(C)N(C2=CC=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)C(C)(C)O4)C=C2)C=N1	REAL300018644976	0	60	0.0	-87.11	437.88	12.37	-74.74
CC1(C)OC2(C[NH2+]CC3=CC=C(C4CC4)C(C4CC4)=C3)CCC1(C(=O)[O-])CC2	REAL300018644977	0	61	0.0	-75.75	435.20	12.81	-62.94
C[NH+](C)CCC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=C1	REAL300018644978	0	62	1.0	-113.05	440.98	11.51	-101.54
CC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)OC2=CC=C(F)C=C12	REAL300018644979	0	53	0.0	-81.50	394.94	9.99	-71.51
CC(CC1=CC=C(Cl)C=C1F)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644980	0	53	0.0	-73.32	398.26	10.63	-62.69
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644981	0	57	0.0	-85.81	420.21	9.88	-75.93
CCCN1C=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=N1	REAL300018644982	0	53	0.0	-73.77	386.13	8.10	-65.67
CCCN1C=CC(CNCC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=N1	REAL300018644982	1	52	-1.0	-49.97	385.03	7.00	-42.97
CC(C)N1C=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=N1	REAL300018644983	0	53	0.0	-73.43	383.31	7.86	-65.57
CC(C)N1C=CC(CNCC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=N1	REAL300018644983	1	52	-1.0	-49.95	382.20	6.75	-43.20
CC(C)(C)C1=CN=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=C1	REAL300018644984	0	58	0.0	-79.70	411.64	9.28	-70.42
CCC(CC)C(C)[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644985	0	55	0.0	-68.45	365.78	8.73	-59.72
CC1(C)OC2(C[NH2+]CC3=NN(CC(F)(F)F)C=C3)CCC1(C(=O)[O-])CC2	REAL300018644986	0	50	0.0	-78.31	382.51	7.84	-70.47
CC1(C)OC2(CNCC3=NN(CC(F)(F)F)C=C3)CCC1(C(=O)[O-])CC2	REAL300018644986	1	49	-1.0	-52.37	381.41	6.74	-45.63
CN1C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=NC2=C1CCCC2	REAL300018644987	0	57	0.0	-78.75	403.81	9.45	-69.30
CN1C(CNCC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=NC2=C1CCCC2	REAL300018644987	1	56	-1.0	-54.11	401.15	8.00	-46.11
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C(C(F)(F)F)=N1	REAL300018644988	0	50	0.0	-77.30	376.91	7.55	-69.75
CC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=N1	REAL300018644989	0	49	0.0	-74.23	356.80	7.56	-66.67
CC1(C)OC2(C[NH2+]CC3=CC4=CC=CC=C4C=N3)CCC1(C(=O)[O-])CC2	REAL300018644990	0	52	0.0	-74.94	381.30	9.19	-65.75
COC1=NC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)=CC=C1C	REAL300018644991	0	53	0.0	-77.40	387.44	6.16	-71.24
CC1(C)OC2(C[NH2+]CC3=CC=CC(C(F)F)=C3F)CCC1(C(=O)[O-])CC2	REAL300018644992	0	50	0.0	-76.54	376.08	9.66	-66.88
CC1(C)OC2(C[NH2+]CC3=CC=CC4=C3COCC4)CCC1(C(=O)[O-])CC2	REAL300018644993	0	55	0.0	-76.79	386.95	8.76	-68.03
CCOC1=CC=C(Cl)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644994	0	54	0.0	-71.37	406.97	9.60	-61.77
CC1(C)OC2(C[NH2+]CC3=CNN=C3C3=CC=CC(F)=C3)CCC1(C(=O)[O-])CC2	REAL300018644995	0	54	0.0	-84.02	402.57	8.69	-75.33
CC1(C)OC2(C[NH2+]CC3=CC4=C(CCCC4)O3)CCC1(C(=O)[O-])CC2	REAL300018644996	0	54	0.0	-75.13	384.51	9.60	-65.53
CCC(C)N1N=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)C(C)(C)O2	REAL300018644997	0	56	0.0	-81.38	401.45	8.54	-72.84
CC1(C)OC2(C[NH2+]CC3=CN(C4CCCCC4)N=C3)CCC1(C(=O)[O-])CC2	REAL300018644998	0	60	0.0	-78.23	424.79	9.81	-68.42
CC1(C)OC2(C[NH2+]C3CC4CCCCC4C3)CCC1(C(=O)[O-])CC2	REAL300018644999	0	57	0.0	-71.18	383.73	9.97	-61.21
COC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)C(C)(C)O3)C=CC=C1C(C)(C)C	REAL300018645000	0	63	0.0	-71.79	433.22	10.48	-61.31
CC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3CCC2CC3)C=C1F	REAL300018645763	0	46	0.0	-41.16	334.91	10.52	-30.64
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CC(C)(C)N1C=C(C[NH2+]CC2(C(=O)[O-])CC3CCC2CC3)C=N1	REAL300018645829	0	52	0.0	-48.51	375.72	9.57	-38.94
CN(C1=CC=CC=C1C[NH2+]CC1(C(=O)[O-])CC2CCC1CC2)C1CC[NH+](C)CC1	REAL300018645830	0	67	1.0	-85.34	456.75	12.83	-72.51
O=C([O-])C1(C[NH2+]CC2=CC=C(OCC(F)(F)F)C=C2)CC2CCC1CC2	REAL300018645831	0	50	0.0	-45.89	379.09	10.49	-35.40
O=C([O-])C1(C[NH2+]CC2=CC=C(OCC[NH+]3CCCC3)C=C2)CC2CCC1CC2	REAL300018645832	0	63	1.0	-74.97	439.94	12.77	-62.20
O=C([O-])C1(C[NH2+]CC2=CC(Cl)=CC=C2OC(F)F)CC2CCC1CC2	REAL300018645833	0	47	0.0	-42.21	362.81	9.96	-32.25
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COC1=CC=CC(C2=NNC=C2C[NH2+]CC2(C(=O)[O-])CC3CCC2CC3)=C1	REAL300018645836	0	54	0.0	-52.65	393.66	8.98	-43.67
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CC(C)C1=NN(C)C=C1C[NH2+]CC1(C(=O)[O-])CC2CCC1CC2	REAL300018645841	0	52	0.0	-44.75	373.36	9.44	-35.31
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CC1=CC=C(C2=CC=C(C[NH2+]CC3(C(=O)[O-])CC4CCC3CC4)S2)C=C1	REAL300018645901	0	53	0.0	-39.63	397.40	13.26	-26.37
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COC1=CC(C[NH2+]CC2(C(=O)[O-])CC3CCC2CC3)=CC=C1SC	REAL300018645909	0	51	0.0	-45.94	377.10	10.15	-35.79
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CC(C)CCC1CCCC1[NH2+]CC1(C(=O)[O-])CC2CCC1CC2	REAL300018645926	0	58	0.0	-39.35	393.95	11.92	-27.43
CCCCC1CCCC1[NH2+]CC1(C(=O)[O-])CC2CCC1CC2	REAL300018645927	0	55	0.0	-39.25	376.38	11.41	-27.84
COC1=CC(C[NH2+]CC2(C(=O)[O-])CC3CCC2CC3)=C2OC(C)CC2=C1	REAL300018645928	0	55	0.0	-43.17	394.61	9.68	-33.49
CN1N=C(C[NH2+]CC2(C(=O)[O-])CC3CCC2CC3)C2=CC=CC=C21	REAL300018645929	0	49	0.0	-40.29	358.11	9.72	-30.57
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CN(C)C1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3CCC2CC3)C=C1F	REAL300018645931	0	51	0.0	-46.83	369.09	9.36	-37.47
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CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]CC1(C(=O)[O-])CC2CCC1CC2	REAL300018645934	0	58	0.0	-40.35	407.69	13.35	-27.00
CC1(C)CC2=CC(C[NH2+]CC3(C(=O)[O-])CC4CCC3CC4)=CC=C2O1	REAL300018645935	0	54	0.0	-44.08	385.59	11.05	-33.03
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CC(CC1=CSC=C1)[NH2+]CC1(C(=O)[O-])CC2CCC1CC2	REAL300018645938	0	46	0.0	-34.54	333.18	10.07	-24.47
O=C([O-])C1(C[NH2+]CC2CCCCCCC2)CC2CCC1CC2	REAL300018645939	0	55	0.0	-37.80	350.72	10.93	-26.87
CC1=CC=CC(C2=NNC=C2C[NH2+]CC2(C(=O)[O-])CC3CCC2CC3)=C1	REAL300018645940	0	53	0.0	-48.94	385.60	10.35	-38.59
COC1=CC(C[NH2+]CC2(C(=O)[O-])CC3CCC2CC3)=CC(C(F)(F)F)=C1	REAL300018645941	0	50	0.0	-45.17	376.39	10.10	-35.07
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CN(C)C1=NC=C(C[NH2+]CC2(C(=O)[O-])CC3CCC2CC3)N1C	REAL300018645944	0	51	0.0	-47.47	360.65	9.20	-38.27
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CC(C)COC1=CC=C(C[NH2+]CC2(C(=O)[O-])CC3CCC2CC3)C=C1	REAL300018645946	0	56	0.0	-41.57	401.12	11.52	-30.05
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CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]CC1(C(=O)[O-])CC2CCC1CC2	REAL300018645948	0	52	0.0	-35.47	384.05	13.01	-22.46
CC1(C)CCCC(C[NH2+]CC2(C(=O)[O-])CC3CCC2CC3)C1	REAL300018645949	0	55	0.0	-38.33	363.14	11.03	-27.30
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CC1=CC(N(C)C)=CC=C1C[NH2+]CC1(C(=O)[O-])CC2CCC1CC2	REAL300018645951	0	54	0.0	-39.61	374.06	10.79	-28.82
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CC1=CC=CC=C1CC(C)[NH2+]CC1(C(=O)[O-])CC2CCC1CC2	REAL300018645953	0	52	0.0	-34.00	358.94	11.58	-22.42
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COC1=CC(Cl)=C(C[NH2+]CC2(C(=O)[O-])CC3CCC2CC3)C=C1OC	REAL300018645956	0	51	0.0	-38.80	378.70	9.48	-29.32
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CC(C)COC1=CC=CC(C[NH2+]CC2(C(=O)[O-])CC3CCC2CC3)=C1	REAL300018645958	0	56	0.0	-42.56	401.14	11.52	-31.04
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CC(C)COC1=CC=CC=C1C[NH2+]CC1(C(=O)[O-])CC2CCC1CC2	REAL300018645962	0	56	0.0	-39.49	399.79	11.59	-27.90
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CC(CC1=CC=C(F)C=C1Cl)[NH2+]CC1(C(=O)[O-])CC2CCC1CC2	REAL300018645970	0	49	0.0	-36.93	355.79	11.94	-24.99
CN1C=C(C[NH2+]CC2(C(=O)[O-])CC3CCC2CC3)C(C2=CC=CC=C2)=N1	REAL300018645971	0	53	0.0	-48.89	387.14	10.97	-37.92
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CC(C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2)CC1=CC=C(C(C)(C)C)C=C1	REAL300018648566	0	62	0.0	-74.29	445.55	12.20	-62.09
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CC(CC1=CC=CS1)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648604	0	44	0.0	-67.86	337.71	8.28	-59.58
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CC1(C)CCC2=CC(C[NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)=CC=C2O1	REAL300018648607	0	55	0.0	-76.99	403.18	9.65	-67.34
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648608	0	56	0.0	-69.66	392.48	10.77	-58.89
CN(C)C1=CC=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648609	0	49	0.0	-68.00	365.30	7.85	-60.15
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CC1=CC=C(C2=CC=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)S2)C=C1	REAL300018648690	0	51	0.0	-76.23	401.83	11.28	-64.95
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COC1=C(Cl)C=C(Cl)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648692	0	45	0.0	-76.14	374.82	8.27	-67.87
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CCOC1=C(OC)C=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=C1OC	REAL300018648694	0	56	0.0	-85.22	426.35	7.88	-77.34
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O=C([O-])C12CCC(CNCC3=COC(C4=CC=CC=C4)=N3)(CC1)OC2	REAL300018648725	1	46	-1.0	-52.52	368.23	5.17	-47.35
O=C([O-])C12CCC(C[NH2+]CC3=CSC(C4=CC=CS4)=N3)(CC1)OC2	REAL300018648726	0	44	0.0	-75.73	369.05	7.65	-68.08
O=C([O-])C12CCC(CNCC3=CSC(C4=CC=CS4)=N3)(CC1)OC2	REAL300018648726	1	43	-1.0	-50.82	368.04	6.56	-44.26
CC(CC1=CSC=C1)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648727	0	44	0.0	-69.35	337.61	8.08	-61.27
O=C([O-])C12CCC(C[NH2+]CC3CCCCCCC3)(CC1)OC2	REAL300018648728	0	53	0.0	-72.14	354.67	9.00	-63.14
CC1=CC=CC(C2=NNC=C2C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1	REAL300018648729	0	51	0.0	-79.58	390.16	8.36	-71.22
COC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=CC(C(F)(F)F)=C1	REAL300018648730	0	48	0.0	-80.98	381.14	8.14	-72.84
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(Br)C=C3Cl)(CC1)OC2	REAL300018648731	0	41	0.0	-73.21	346.57	8.89	-64.32
CC(CSC(C)(C)C)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648732	0	50	0.0	-65.61	368.86	8.59	-57.02
CN(C)C1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)N1C	REAL300018648733	0	49	0.0	-79.86	371.20	6.89	-72.97
O=C([O-])C12CCC(C[NH2+]CC3=NC(C4=CC=CC=C4)=CN3)(CC1)OC2	REAL300018648734	0	48	0.0	-82.15	371.50	8.14	-74.01
CC(C)COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=C1	REAL300018648735	0	54	0.0	-76.42	405.55	9.54	-66.88
COCCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=C1	REAL300018648736	0	52	0.0	-78.86	397.57	7.32	-71.54
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648737	0	50	0.0	-72.18	396.80	10.70	-61.48
CC1(C)CCCC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C1	REAL300018648738	0	53	0.0	-72.47	367.56	9.06	-63.41
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(OC(F)F)C(Cl)=C3)(CC1)OC2	REAL300018648739	0	45	0.0	-82.15	367.86	7.95	-74.20
CC1=CC(N(C)C)=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648740	0	52	0.0	-72.60	378.89	8.84	-63.76
O=C([O-])C12CCC(C[NH2+]CC3=CC=C4CCCC4=C3)(CC1)OC2	REAL300018648741	0	48	0.0	-74.41	358.09	9.74	-64.67
CC1=CC=CC=C1CC(C)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648742	0	50	0.0	-69.95	363.44	9.60	-60.35
CC1=CC=CC(CC(C)[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1	REAL300018648743	0	50	0.0	-69.43	368.79	9.84	-59.59
COC1=CC2=C(C=C1C[NH2+]CC13CCC(C(=O)[O-])(CC1)CO3)OCO2	REAL300018648744	0	48	0.0	-75.52	366.75	5.85	-69.67
COC1=CC(Cl)=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=C1OC	REAL300018648745	0	49	0.0	-76.94	383.12	7.51	-69.43
COC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)SC=C1	REAL300018648746	0	42	0.0	-67.22	332.70	6.24	-60.98
CC(C)COC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1	REAL300018648747	0	54	0.0	-74.58	405.54	9.55	-65.03
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(F)C4=CC=CC=C34)(CC1)OC2	REAL300018648748	0	47	0.0	-82.44	359.11	10.00	-72.44
C=CCOC1=C(Cl)C=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=C1OC	REAL300018648749	0	53	0.0	-85.13	426.05	9.19	-75.94
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=C1CN1C=CC=N1	REAL300018648750	0	55	0.0	-82.93	424.67	8.82	-74.11
CC(C)COC1=CC=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648751	0	54	0.0	-68.25	404.19	9.61	-58.64
CC1(C)CC2=CC=CC(C[NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)=C2O1	REAL300018648752	0	52	0.0	-68.56	389.79	9.05	-59.51
O=C([O-])C12CCC(C[NH2+]CC3=C(Cl)C=NC=C3Cl)(CC1)OC2	REAL300018648753	0	40	0.0	-69.83	336.05	6.87	-62.96
O=C([O-])C12CCC(CNCC3=C(Cl)C=NC=C3Cl)(CC1)OC2	REAL300018648753	1	39	-1.0	-47.62	333.47	5.44	-42.18
O=C([O-])C12CCC(C[NH2+]CC3=NC4=C(CCCC4)S3)(CC1)OC2	REAL300018648754	0	47	0.0	-72.14	361.10	7.57	-64.57
O=C([O-])C12CCC(C[NH2+]CC3=CC=NC=C3Br)(CC1)OC2	REAL300018648755	0	40	0.0	-73.63	324.27	6.60	-67.03
O=C([O-])C12CCC(C[NH2+]CC3=CC=NC=C3Cl)(CC1)OC2	REAL300018648756	0	40	0.0	-74.39	320.66	6.50	-67.89
CC(C)(C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2)N1CCOCC1	REAL300018648757	0	53	0.0	-72.63	365.79	4.84	-67.79
O=C([O-])C12CCC(C[NH2+]CC3=CC(F)=CC(Br)=C3)(CC1)OC2	REAL300018648758	0	41	0.0	-81.26	340.28	8.51	-72.75
CC(CC1=CC=C(F)C=C1Cl)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648759	0	47	0.0	-70.05	368.16	9.63	-60.42
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C(C2=CC=CC=C2)=N1	REAL300018648760	0	51	0.0	-76.67	391.87	8.99	-67.68
CCC1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=N1	REAL300018648761	0	45	0.0	-82.42	345.53	6.41	-76.01
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC(N4C=CC=N4)=C3)(CC1)OC2	REAL300018648762	0	48	0.0	-79.45	371.00	9.02	-70.43
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C(F)(F)F)C=C3[N+](=O)[O-])(CC1)OC2	REAL300018648763	0	46	0.0	-80.40	371.14	9.40	-71.00
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC=NC=C4C=C3)(CC1)OC2	REAL300018648764	0	46	0.0	-82.65	353.58	8.31	-74.34
CC1=C(Br)SC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1	REAL300018648765	0	41	0.0	-77.80	344.07	8.26	-69.54
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC4=NNC=C43)(CC1)OC2	REAL300018648766	0	44	0.0	-86.33	338.70	6.53	-79.80
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC4=CNN=C43)(CC1)OC2	REAL300018648767	0	44	0.0	-69.42	338.85	6.51	-62.91
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC(Br)=CC=C4O3)(CC1)OC2	REAL300018648768	0	44	0.0	-80.68	361.75	8.97	-71.71
O=C([O-])C12CCC(C[NH2+]CC3=CN=C4CCCN34)(CC1)OC2	REAL300018648769	0	45	0.0	-78.45	338.59	7.42	-71.03
CS(=O)(=O)N1CCC([NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)CC1	REAL300018648770	0	49	0.0	-83.32	365.85	3.66	-79.66
COC1=CC(F)=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1	REAL300018648771	0	45	0.0	-79.42	348.50	7.20	-72.22
CC(CC1=CN=CC=N1)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648772	0	45	0.0	-65.99	335.11	6.19	-59.80
CC(C)(C)C1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=N1	REAL300018648773	0	51	0.0	-81.89	384.21	7.78	-74.11
COC1=CC=CC=C1N1CCC([NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)CC1	REAL300018648774	0	57	0.0	-74.64	408.54	7.72	-66.92
CC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C(Cl)=C1	REAL300018648775	0	44	0.0	-68.79	346.69	8.94	-59.85
COC1=CC=C(OC(F)F)C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1	REAL300018648776	0	49	0.0	-75.49	379.95	6.75	-68.74
O=C([O-])C12CCC(C[NH2+]CC3=C(Cl)C=CC=C3OC(F)F)(CC1)OC2	REAL300018648777	0	45	0.0	-70.22	364.55	7.87	-62.35
O=C([O-])C12CCC(C[NH2+]CC3=CC=C([N+](=O)[O-])C(Cl)=C3)(CC1)OC2	REAL300018648778	0	43	0.0	-95.05	353.25	8.87	-86.18
O=C([O-])C12CCC(C[NH2+]CCC3=CC=CC(Cl)=C3)(CC1)OC2	REAL300018648779	0	44	0.0	-76.11	350.83	9.10	-67.01
O=C([O-])C12CCC(C[NH2+]C3CCCC3C3=CC=CC=C3)(CC1)OC2	REAL300018648780	0	51	0.0	-69.32	370.14	10.07	-59.25
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=CC=C1OC1=CC=CN=C1	REAL300018648781	0	54	0.0	-79.38	417.88	9.70	-69.68
CC1=CC=C(C2=NC=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)S2)C=C1	REAL300018648782	0	50	0.0	-78.09	399.01	9.53	-68.56
O=C([O-])C12CCC(C[NH2+]CC3=CC(Cl)=CC4=CC=CN=C43)(CC1)OC2	REAL300018648783	0	46	0.0	-71.42	368.91	8.85	-62.57
O=C([O-])C12CCC(C[NH2+]CC3=C(Cl)C=CC4=CC=CN=C43)(CC1)OC2	REAL300018648784	0	46	0.0	-64.58	366.32	8.76	-55.82
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(F)C4=CC=CN=C34)(CC1)OC2	REAL300018648785	0	46	0.0	-72.82	357.99	8.41	-64.41
O=C([O-])C12CCC(C[NH2+]CC3=CC(F)=CC4=CC=CN=C43)(CC1)OC2	REAL300018648786	0	46	0.0	-72.62	358.61	8.41	-64.21
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(Cl)C4=CC=CN=C34)(CC1)OC2	REAL300018648787	0	46	0.0	-72.00	366.83	8.79	-63.21
CS(=O)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=C1	REAL300018648788	0	46	0.0	-88.55	364.80	6.41	-82.14
O=C([O-])C12CCC(C[NH2+]CC3=CC=C([N+](=O)[O-])C=C3Cl)(CC1)OC2	REAL300018648789	0	43	0.0	-84.00	353.50	8.94	-75.06
CC(C)CCN1C=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648790	0	54	0.0	-73.63	399.64	10.22	-63.41
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C4=C(F)C=CC=C4F)O3)(CC1)OC2	REAL300018648791	0	48	0.0	-78.74	387.32	9.88	-68.86
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)O1	REAL300018648792	0	51	0.0	-79.10	399.77	10.47	-68.63
CCC1=CC=C(C2=CC=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)O2)C=C1	REAL300018648793	0	54	0.0	-77.40	415.71	11.16	-66.24
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C(OC(F)F)=C1	REAL300018648794	0	49	0.0	-78.04	379.95	6.76	-71.28
CC(C)C1CC([NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)CCO1	REAL300018648795	0	51	0.0	-72.66	355.36	7.12	-65.54
CCN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C(C2=CC=CC=C2)=N1	REAL300018648796	0	54	0.0	-76.36	413.08	9.87	-66.49
O=C([O-])C12CCC(C[NH2+]CC3=CC=C4CCCCC4=C3)(CC1)OC2	REAL300018648797	0	51	0.0	-73.97	375.28	10.32	-63.65
O=C([O-])C12CCC(C[NH2+]C3CCC(C4CCCCC4)CC3)(CC1)OC2	REAL300018648798	0	60	0.0	-69.89	402.55	11.04	-58.85
CC(C)CC(C)CC(C)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648799	0	55	0.0	-68.33	383.73	9.37	-58.96
CC1=CC=C(C(C)C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=C1	REAL300018648800	0	50	0.0	-73.25	370.00	9.80	-63.45
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=C1C(C)(C)C	REAL300018648801	0	57	0.0	-76.13	413.25	9.81	-66.32
COCC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)O1	REAL300018648802	0	45	0.0	-76.96	348.90	5.85	-71.11
CC(C)(C)OC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1	REAL300018648803	0	54	0.0	-74.22	392.98	8.97	-65.25
CC(C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2)C1CCCCC1	REAL300018648804	0	53	0.0	-71.52	368.44	9.28	-62.24
NS(=O)(=O)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=C1	REAL300018648805	0	46	0.0	-88.56	366.81	2.78	-85.78
O=C([O-])C12CCC(C[NH2+]C3CCC4=CC=CC(Cl)=C4C3)(CC1)OC2	REAL300018648806	0	48	0.0	-73.57	364.00	9.79	-63.78
CCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C(C)=C1	REAL300018648807	0	51	0.0	-75.90	378.76	8.68	-67.22
COC1=CC(C)=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648808	0	48	0.0	-68.58	362.13	7.86	-60.72
O=C([O-])C12CCC(C[NH2+]CC3CCC4=CC=CC=C4C3)(CC1)OC2	REAL300018648809	0	51	0.0	-77.10	372.12	10.27	-66.83
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648810	0	43	0.0	-79.08	354.24	6.93	-72.15
O=C([O-])C12CCC(C[NH2+]C3CCC(C4=CC=C(F)C=C4)C3)(CC1)OC2	REAL300018648811	0	51	0.0	-76.60	379.40	10.23	-66.37
COCC1=CSC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1	REAL300018648812	0	45	0.0	-74.53	358.07	6.66	-67.87
CCCC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)S1	REAL300018648813	0	47	0.0	-72.83	367.67	9.29	-63.54
CC(C)N1C=CN=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648814	0	47	0.0	-77.29	353.43	7.64	-69.65
CC(C)N1C=CN=C1CNCC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648814	1	46	-1.0	-51.24	352.42	6.55	-44.69
CC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=CC=C1[N+](=O)[O-]	REAL300018648815	0	46	0.0	-87.44	350.20	8.95	-78.49
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=CC=C1Br	REAL300018648816	0	44	0.0	-78.74	352.07	9.01	-69.73
COC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=CC=C1Cl	REAL300018648817	0	45	0.0	-82.30	358.12	7.68	-74.62
COC1=CC=CC(C)=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648818	0	48	0.0	-68.07	357.75	7.71	-60.36
O=C([O-])C12CCC(C[NH2+]CC3=C4OC=CC4=CC=C3)(CC1)OC2	REAL300018648819	0	44	0.0	-72.70	339.93	8.15	-64.55
O=C([O-])C12CCC(C[NH2+]CC3=NN(C4=CC=CC=C4)C=C3)(CC1)OC2	REAL300018648820	0	48	0.0	-76.97	371.47	8.95	-68.02
O=C([O-])C12CCC(CNCC3=NN(C4=CC=CC=C4)C=C3)(CC1)OC2	REAL300018648820	1	47	-1.0	-53.33	370.46	7.85	-45.48
O=C([O-])C12CCC(C[NH2+]CC3=CN=C(C(F)(F)F)S3)(CC1)OC2	REAL300018648821	0	40	0.0	-84.76	338.65	6.24	-78.52
CCC1=NN(C)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648822	0	47	0.0	-78.10	356.53	6.96	-71.14
O=C([O-])C12CCC(C[NH2+]CC3=NN4CCCCC4=C3)(CC1)OC2	REAL300018648823	0	48	0.0	-73.34	357.18	7.16	-66.18
O=C([O-])C12CCC(CNCC3=NN4CCCCC4=C3)(CC1)OC2	REAL300018648823	1	47	-1.0	-51.72	356.17	6.06	-45.66
CCC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1	REAL300018648824	0	47	0.0	-73.95	355.47	9.26	-64.69
COC1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)S1	REAL300018648825	0	41	0.0	-78.91	330.09	3.43	-75.48
O=C([O-])C12CCC(C[NH2+]C3CC4=CC=C(Cl)C=C4C3)(CC1)OC2	REAL300018648826	0	45	0.0	-78.69	351.04	9.40	-69.29
O=C([O-])C12CCC(C[NH2+]CC3=CC4=C(C=N3)OCCO4)(CC1)OC2	REAL300018648827	0	46	0.0	-77.11	352.01	5.19	-71.92
O=C([O-])C12CCC(C[NH2+]CC3=CN=C4C=CC(Cl)=CN34)(CC1)OC2	REAL300018648828	0	44	0.0	-81.54	356.14	8.77	-72.77
CC1=CC=CN2C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)=CN=C12	REAL300018648829	0	47	0.0	-81.72	360.87	8.87	-72.85
CN1C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=CN=C1Cl	REAL300018648830	0	41	0.0	-83.18	328.92	6.69	-76.49
CN1C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=CN=C1Br	REAL300018648831	0	41	0.0	-83.11	333.21	6.72	-76.39
O=C([O-])C12CCC(C[NH2+]CC3=CN(C4=CC=C(F)C=C4)N=N3)(CC1)OC2	REAL300018648832	0	47	0.0	-85.13	371.90	7.73	-77.40
O=C([O-])C12CCC(CNCC3=CN(C4=CC=C(F)C=C4)N=N3)(CC1)OC2	REAL300018648832	1	46	-1.0	-57.71	369.32	6.28	-51.43
O=C([O-])C12CCC(C[NH2+]CC3=CC(C(F)(F)F)=NN3)(CC1)OC2	REAL300018648833	0	41	0.0	-87.22	333.69	5.20	-82.02
O=C([O-])C12CCC(C[NH2+]CC3=CC4=C(F)C=CC=C4N3)(CC1)OC2	REAL300018648834	0	45	0.0	-81.74	350.97	7.84	-73.90
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC=C(F)C=C4N3)(CC1)OC2	REAL300018648835	0	45	0.0	-83.17	350.87	7.84	-75.33
CCOC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=N1	REAL300018648836	0	47	0.0	-77.17	361.60	5.43	-71.74
CC1=C(Cl)C=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648837	0	44	0.0	-76.88	342.05	8.82	-68.06
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC=NC=C4S3)(CC1)OC2	REAL300018648838	0	43	0.0	-81.78	344.70	7.58	-74.20
CC1=CC=CC2=NC=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)N21	REAL300018648839	0	47	0.0	-80.25	349.93	8.65	-71.60
CC(CCC1=NNC2=CC=CC=C21)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648840	0	53	0.0	-76.36	396.63	8.56	-67.80
C=CCCCCCC(C)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648841	0	53	0.0	-68.80	386.94	9.83	-58.97
CC1=CC(Cl)=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1	REAL300018648842	0	44	0.0	-76.89	350.72	8.99	-67.90
COCC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=C1	REAL300018648843	0	48	0.0	-76.16	367.65	7.55	-68.61
COCC(CC(C)(C)C)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648844	0	53	0.0	-66.32	371.08	6.86	-59.46
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC=CC(F)=C4N=C3)(CC1)OC2	REAL300018648845	0	46	0.0	-87.58	359.99	8.27	-79.31
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=CC2=CC=CN=C12	REAL300018648846	0	49	0.0	-82.28	373.81	9.02	-73.26
CC(C)C1CCCC([NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C1	REAL300018648847	0	53	0.0	-69.91	367.36	8.93	-60.98
CCCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=C1C	REAL300018648848	0	54	0.0	-76.54	405.51	9.60	-66.94
COC1=C(C)C=NC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1C	REAL300018648849	0	50	0.0	-72.93	375.03	6.63	-66.30
COC1=CC2=CC=CC=C2C=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648850	0	51	0.0	-72.40	386.41	9.47	-62.93
O=C([O-])C12CCC(C[NH2+]C3CCCCC34CCCC4)(CC1)OC2	REAL300018648851	0	54	0.0	-66.31	361.52	9.48	-56.83
CS(=O)(=O)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)S1	REAL300018648852	0	44	0.0	-87.33	365.66	4.51	-82.82
O=C([O-])C12CCC(C[NH2+]CC3=C4N=CC(Br)=CN4N=C3)(CC1)OC2	REAL300018648853	0	43	0.0	-73.24	356.48	7.37	-65.87
CC(C)(C)C1=CC=C(C2=CC=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)O2)C=C1	REAL300018648854	0	60	0.0	-77.10	448.94	12.03	-65.07
NC1=C(F)C=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648855	0	43	0.0	-77.07	328.62	5.95	-71.12
CC1CC([NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)CCN1CC1=CC=CC=C1	REAL300018648856	0	59	0.0	-70.81	421.74	9.02	-61.79
CC1CC([NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)CC[N@@H+]1CC1=CC=CC=C1	REAL300018648856	1	60	1.0	-131.83	417.31	11.28	-120.55
CC1CC([NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)CC[N@H+]1CC1=CC=CC=C1	REAL300018648856	1	60	1.0	-136.51	412.78	10.55	-125.96
CCC(C)CN(C)C1=CC=C(F)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648857	0	61	0.0	-71.33	446.32	10.63	-60.70
CCCCCN(C)C1=CC=C(F)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648858	0	61	0.0	-71.56	453.24	10.97	-60.59
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C(F)F)C=C3)(CC1)OC2	REAL300018648859	0	44	0.0	-80.23	346.75	8.75	-71.48
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC(Cl)=CN=C4O3)(CC1)OC2	REAL300018648860	0	43	0.0	-84.78	351.99	5.80	-78.98
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC4=C3CCC4)(CC1)OC2	REAL300018648861	0	48	0.0	-74.05	356.89	9.66	-64.39
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C([N+](=O)[O-])=N1	REAL300018648862	0	43	0.0	-83.95	340.76	7.21	-76.74
O=C([O-])C12CCC(C[NH2+]CC3=NC(Cl)=CS3)(CC1)OC2	REAL300018648863	0	37	0.0	-76.30	314.34	5.39	-70.91
O=C([O-])C12CCC(CNCC3=NC(Cl)=CS3)(CC1)OC2	REAL300018648863	1	36	-1.0	-48.47	313.33	4.30	-44.17
COC1=NSC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1	REAL300018648864	0	41	0.0	-81.68	329.89	3.75	-77.93
O=C([O-])C12CCC(C[NH2+]CC3=CN=C4C=CC(Br)=CN34)(CC1)OC2	REAL300018648865	0	44	0.0	-81.54	360.71	8.88	-72.66
O=C([O-])C12CCC(C[NH2+]CC3=NC=CC4=CC=CC=C43)(CC1)OC2	REAL300018648866	0	46	0.0	-74.19	350.31	8.12	-66.07
COC1=CC=CC(Cl)=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648867	0	45	0.0	-64.72	354.81	7.60	-57.12
CC1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)N1C1=CC=CC=C1	REAL300018648868	0	51	0.0	-74.44	391.62	10.11	-64.33
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=C1	REAL300018648869	0	59	0.0	-77.98	447.40	12.59	-65.39
CCCN1N=C(C)C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1C	REAL300018648870	0	53	0.0	-77.59	397.79	8.21	-69.38
CCN(CC)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=C1F	REAL300018648871	0	55	0.0	-80.66	413.05	9.00	-71.66
CCOC1CC([NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C12CCCC2	REAL300018648872	0	55	0.0	-67.72	392.25	8.88	-58.84
COC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C(SC)C=C1OC	REAL300018648873	0	53	0.0	-73.39	406.93	7.97	-65.42
CN(C)C1=CC=C(N2CCC([NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)CC2)C=C1	REAL300018648874	0	61	0.0	-73.59	431.54	8.54	-65.05
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648875	0	52	0.0	-75.57	388.35	10.38	-65.19
O=C([O-])C12CCC(C[NH2+]C3CCCC34CCCC4)(CC1)OC2	REAL300018648876	0	51	0.0	-66.77	350.11	9.28	-57.49
CCCC(C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2)C1=CC=CC=C1	REAL300018648877	0	53	0.0	-71.52	389.61	10.46	-61.06
CC1CC([NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)CC(C2=CC=CC=C2)C1	REAL300018648878	0	57	0.0	-72.33	402.51	11.05	-61.28
O=C([O-])C12CCC(C[NH2+]CC3=CN=C(C4CC4)O3)(CC1)OC2	REAL300018648879	0	44	0.0	-78.72	341.30	5.13	-73.59
CC(C)OC1=CC=C(F)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648880	0	51	0.0	-71.34	386.89	8.81	-62.53
O=C([O-])C12CCC(C[NH2+]CC3=NC4=CC=C(F)C=C4S3)(CC1)OC2	REAL300018648881	0	43	0.0	-77.16	350.66	7.35	-69.81
O=C([O-])C12CCC(C[NH2+]CC3=CC(F)=CC=C3OC(F)F)(CC1)OC2	REAL300018648882	0	45	0.0	-77.75	356.89	7.53	-70.22
COC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=CC2=CC=CC=C21	REAL300018648883	0	51	0.0	-80.01	387.06	9.43	-70.58
CCOC1=CN=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1	REAL300018648884	0	47	0.0	-79.58	358.87	6.23	-73.35
CCOC1=CC(F)=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1	REAL300018648885	0	48	0.0	-79.15	370.35	8.12	-71.03
COC1=CC=C(C(C)C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=C1	REAL300018648886	0	51	0.0	-76.12	378.07	8.41	-67.71
CN1N=C(C2CC2)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648887	0	48	0.0	-82.22	364.90	7.48	-74.74
O=C([O-])C12CCC(C[NH2+]C3CC[N@@H+]4CCCC4C3)(CC1)OC2	REAL300018648888	0	51	1.0	-129.98	352.56	8.16	-121.82
O=C([O-])C12CCC(C[NH2+]C3CC[N@H+]4CCCC4C3)(CC1)OC2	REAL300018648888	1	51	1.0	-130.29	353.67	8.13	-122.16
O=C([O-])C12CCC(C[NH2+]C3CCC4(CCCCC4)CC3)(CC1)OC2	REAL300018648889	0	57	0.0	-70.29	380.04	9.69	-60.60
CC([NH2+]CC12CCC(C(=O)[O-])(CC1)CO2)C(C)C1=CC=CC=C1	REAL300018648890	0	50	0.0	-70.02	363.12	9.50	-60.52
O=C([O-])C12CCC(C[NH2+]C3CC4=C(C3)C3=CC=CC=C3N4)(CC1)OC2	REAL300018648891	0	49	0.0	-79.81	365.08	8.90	-70.91
CC1CN(CC2=CC=CC=C2)CC1[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648892	0	56	0.0	-70.68	405.97	7.86	-62.82
COC1=CC=CC2=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)C=CC=C12	REAL300018648893	0	51	0.0	-78.89	381.97	9.32	-69.57
O=C([O-])C12CCC(C[NH2+]CC3=CC=NN3CC3CC3)(CC1)OC2	REAL300018648894	0	48	0.0	-80.37	366.78	7.87	-72.50
CC(CCC1=CC=CN=C1)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648895	0	49	0.0	-75.23	364.37	8.16	-67.07
CC(C)C1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1	REAL300018648896	0	50	0.0	-73.98	372.80	9.75	-64.23
NS(=O)(=O)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)O1	REAL300018648897	0	43	0.0	-88.56	349.99	0.96	-87.60
NS(=O)(=O)C1=CC=C(CNCC23CCC(C(=O)[O-])(CC2)CO3)O1	REAL300018648897	1	42	-1.0	-57.17	348.93	-0.13	-57.30
O=C([O-])C12CCC(C[NH2+]C3CC=C(C4=CC=C(F)C=C4)CC3)(CC1)OC2	REAL300018648898	0	52	0.0	-76.32	391.39	10.85	-65.47
O=C([O-])C12CCC(C[NH2+]C3CCC4(CCOCC4)CC3)(CC1)OC2	REAL300018648899	0	55	0.0	-73.35	371.58	7.34	-66.01
COC1=CN=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1C	REAL300018648900	0	47	0.0	-78.96	351.12	6.00	-72.96
NC1=C(Cl)C=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648901	0	43	0.0	-76.00	337.55	6.43	-69.57
O=C([O-])C12CCC(C[NH2+]CCC3=CC=C(F)C=C3Cl)(CC1)OC2	REAL300018648902	0	44	0.0	-75.37	353.11	9.04	-66.33
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CN=CC=C4O3)(CC1)OC2	REAL300018648903	0	43	0.0	-82.81	335.19	6.62	-76.19
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C(F)(F)F)S3)(CC1)OC2	REAL300018648904	0	41	0.0	-81.18	343.45	8.13	-73.05
CC1=C2C=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)NC2=CC=C1	REAL300018648905	0	48	0.0	-79.94	365.37	8.41	-71.53
CCOC1CCC([NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)CC1	REAL300018648906	0	51	0.0	-70.15	363.70	7.33	-62.82
O=C([O-])C12CCC(C[NH2+]CC3=CSC(C(F)(F)F)=C3)(CC1)OC2	REAL300018648907	0	41	0.0	-80.68	343.20	7.97	-72.71
CCCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C(C)=C1	REAL300018648908	0	54	0.0	-75.67	400.25	9.48	-66.19
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=C1OC1CC1	REAL300018648909	0	53	0.0	-82.71	402.37	8.69	-74.02
O=C([O-])C12CCC(C[NH2+]C3CCC4(CCCC4)CC3)(CC1)OC2	REAL300018648910	0	54	0.0	-70.02	369.39	9.37	-60.65
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C(F)F)N=C3)(CC1)OC2	REAL300018648911	0	43	0.0	-84.85	340.58	6.95	-77.90
O=C([O-])C12CCC(C[NH2+]C3CCC4=CC=CC=C4CC3)(CC1)OC2	REAL300018648912	0	51	0.0	-73.20	363.79	9.84	-63.36
O=C([O-])C12CCC(C[NH2+]CC3=NC=C(Br)S3)(CC1)OC2	REAL300018648913	0	37	0.0	-75.72	319.06	5.70	-70.02
O=C([O-])C12CCC(CNCC3=NC=C(Br)S3)(CC1)OC2	REAL300018648913	1	36	-1.0	-47.21	318.05	4.61	-42.60
CCC1(C)CCC([NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)CC1	REAL300018648914	0	53	0.0	-69.48	359.67	8.58	-60.90
O=C([O-])C12CCC(C[NH2+]C3CCCC4=CC=CC=C4C3)(CC1)OC2	REAL300018648915	0	51	0.0	-72.67	363.98	9.86	-62.81
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C(C(F)F)=N1	REAL300018648916	0	44	0.0	-71.01	344.70	6.50	-64.51
CC([NH2+]CC12CCC(C(=O)[O-])(CC1)CO2)C1CCCCCC1	REAL300018648917	0	53	0.0	-68.60	356.65	9.06	-59.54
CC([NH2+]CC12CCC(C(=O)[O-])(CC1)CO2)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018648918	0	53	0.0	-70.68	398.02	10.18	-60.50
CCC1(CC)CCC([NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)CC1	REAL300018648919	0	56	0.0	-70.24	374.24	9.07	-61.17
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC4=C3CCOC4)(CC1)OC2	REAL300018648920	0	49	0.0	-76.76	359.41	7.80	-68.96
O=C([O-])C12CCC(C[NH2+]CC3CC3C3=CC=C(F)C=C3)(CC1)OC2	REAL300018648921	0	48	0.0	-74.48	362.77	9.75	-64.73
CC(CC1=COC2=CC=CC=C12)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648922	0	50	0.0	-67.90	373.61	9.48	-58.42
NS(=O)(=O)C1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1	REAL300018648923	0	46	0.0	-85.80	366.81	2.77	-83.03
CCCN1N=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648924	0	47	0.0	-79.59	351.78	7.11	-72.48
CC1=CC=C2C=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)NC2=C1	REAL300018648925	0	48	0.0	-79.59	365.83	8.43	-71.16
O=C([O-])C12CCC(C[NH2+]CC3=C4CCCN4N=C3)(CC1)OC2	REAL300018648926	0	45	0.0	-78.55	339.10	6.44	-72.11
O=C([O-])C12CCC(C[NH2+]CC3=NN4CCCC4=C3)(CC1)OC2	REAL300018648927	0	45	0.0	-74.52	339.11	6.34	-68.18
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CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=CC=C1N1C=NC=N1	REAL300018648935	0	50	0.0	-85.08	381.53	11.28	-73.80
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CC1(C)CCCC([NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)CC1	REAL300018648937	0	53	0.0	-69.38	359.70	8.61	-60.77
CC(C)(C)C1CCCC([NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)CC1	REAL300018648938	0	59	0.0	-69.65	393.32	9.77	-59.88
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC(F)=CC=C4O3)(CC1)OC2	REAL300018648939	0	44	0.0	-81.50	346.87	8.42	-73.08
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(OCC(F)F)C=C3)(CC1)OC2	REAL300018648940	0	48	0.0	-82.02	376.96	8.36	-73.66
O=C([O-])C12CCC(C[NH2+]CC3=CC4=C(C=C3OC(F)F)OCO4)(CC1)OC2	REAL300018648941	0	48	0.0	-81.77	376.50	6.13	-75.64
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C(Br)=C1	REAL300018648942	0	45	0.0	-71.17	358.34	7.67	-63.50
COCC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1	REAL300018648943	0	48	0.0	-76.04	367.64	7.55	-68.49
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648944	0	51	0.0	-82.26	408.55	10.10	-72.16
CN(C)CC1=NC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=CS1	REAL300018648945	0	48	0.0	-73.96	373.79	4.32	-69.64
CN(C)CC1=NC(CNCC23CCC(C(=O)[O-])(CC2)CO3)=CS1	REAL300018648945	1	47	-1.0	-49.76	372.61	3.22	-46.54
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(SC4=CC=CC=C4)C=C3)(CC1)OC2	REAL300018648946	0	52	0.0	-80.74	413.18	11.92	-68.82
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C(OC(F)F)C=C1C	REAL300018648947	0	51	0.0	-74.11	389.56	8.70	-65.41
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648948	0	58	0.0	-73.91	417.98	9.02	-64.89
CC1=CC=C(CC[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=C1	REAL300018648949	0	47	0.0	-74.10	355.49	9.28	-64.82
COC1=CC(C)=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=C1OC	REAL300018648950	0	52	0.0	-79.80	386.11	7.64	-72.16
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC=C3C3CC3)(CC1)OC2	REAL300018648951	0	48	0.0	-72.78	355.61	9.83	-62.95
O=C([O-])C12CCC(C[NH2+]CC3=CC(Cl)=CC(Cl)=C3[N+](=O)[O-])(CC1)OC2	REAL300018648952	0	43	0.0	-74.74	371.57	9.74	-65.00
CC1=C(Br)C=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)S1	REAL300018648953	0	41	0.0	-75.28	345.16	8.33	-66.95
O=C([O-])C12CCC(C[NH2+]CCC3=CC=C(F)C=C3F)(CC1)OC2	REAL300018648954	0	44	0.0	-76.13	346.07	8.71	-67.42
CC1=CC(C)=CC(CC[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1	REAL300018648955	0	50	0.0	-73.93	376.92	9.92	-64.01
O=C([O-])C12CCC(C[NH2+]CC3=CNN=C3C3=CC=CC(Cl)=C3)(CC1)OC2	REAL300018648956	0	48	0.0	-81.27	385.33	8.22	-73.05
O=C([O-])C12CCC(C[NH2+]C3CCCCC3C3=CC=CC=C3Cl)(CC1)OC2	REAL300018648957	0	54	0.0	-63.37	388.25	11.60	-51.77
COC1=CC=C(CC(C)[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C(C)=C1OC	REAL300018648958	0	58	0.0	-76.06	422.50	8.90	-67.16
COC1=CC=C(N2C=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)C=N2)C=C1	REAL300018648959	0	52	0.0	-82.29	400.90	8.34	-73.95
CC(CCC1=CSC=C1)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648960	0	47	0.0	-71.98	359.53	8.89	-63.09
COCCC1=CC=C(OCC(C)[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=C1	REAL300018648961	0	58	0.0	-72.77	434.31	8.57	-64.20
CCC(CC1=CC=C(Br)C=C1)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648962	0	50	0.0	-70.94	386.79	10.42	-60.52
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648963	0	51	0.0	-82.41	403.93	10.27	-72.14
O=C([O-])C12CCC(C[NH2+]CC3=C(F)C=NC=C3Br)(CC1)OC2	REAL300018648964	0	40	0.0	-70.89	331.29	6.58	-64.31
O=C([O-])C12CCC(CNCC3=C(F)C=NC=C3Br)(CC1)OC2	REAL300018648964	1	39	-1.0	-46.64	330.28	5.43	-41.21
O=C([O-])C12CCC(C[NH2+]C3CCCC(C4=CC=C(Cl)C=C4)C3)(CC1)OC2	REAL300018648965	0	54	0.0	-75.13	405.46	11.18	-63.95
O=C([O-])C12CCC(C[NH2+]C3CCCC3C3=CC=C(C(F)(F)F)C=C3)(CC1)OC2	REAL300018648966	0	54	0.0	-75.14	403.22	11.50	-63.64
O=C([O-])C12CCC(C[NH2+]CC3=CNN=C3C3=CSC=C3)(CC1)OC2	REAL300018648967	0	45	0.0	-79.21	359.36	6.67	-72.54
O=C([O-])C12CCC(C[NH2+]CC3=CC(C4=CC=CC=N4)=NN3)(CC1)OC2	REAL300018648968	0	47	0.0	-83.11	368.77	6.07	-77.04
CC(CC1=CN(C)N=C1)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648969	0	47	0.0	-73.33	350.70	6.88	-66.45
CN1N=CC2=CC(C[NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)=CN=C21	REAL300018648970	0	46	0.0	-87.06	356.88	6.96	-80.10
CC(CCC1=CC=C(F)C=C1F)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648971	0	50	0.0	-74.50	381.41	10.06	-64.44
CC(C)SC1=CC=CC(Cl)=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648972	0	51	0.0	-63.33	401.66	10.50	-52.83
C[N@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648973	0	62	1.0	-132.06	428.68	11.62	-120.44
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648973	1	62	1.0	-132.10	432.75	11.79	-120.31
CN(CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648973	1	61	0.0	-72.74	433.94	10.11	-62.63
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648974	0	53	0.0	-73.69	404.23	10.79	-62.90
COCC(CC1CCOCC1)[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648975	0	55	0.0	-70.50	391.02	6.17	-64.33
CN1C=C(CCC[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C=N1	REAL300018648976	0	47	0.0	-78.53	358.40	7.17	-71.36
O=C([O-])C12CCC(C[NH2+]C3CCCC3C3=CC=CC=C3Cl)(CC1)OC2	REAL300018648977	0	51	0.0	-66.51	378.07	10.90	-55.61
CN1CCN(C2=NC=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)C=N2)CC1	REAL300018648978	0	56	0.0	-83.71	415.95	6.11	-77.60
C[NH+]1CCN(C2=NC=C(C[NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)C=N2)CC1	REAL300018648978	1	57	1.0	-118.64	418.85	8.47	-110.17
O=C([O-])C12CCC(C[NH2+]C3CC=C(C4=CC=C(Cl)C=C4)CC3)(CC1)OC2	REAL300018648979	0	52	0.0	-75.47	401.71	11.30	-64.17
O=C([O-])C12CCC(C[NH2+]CC3=C(C4CC4)N(C4=CC=CC=C4)N=N3)(CC1)OC2	REAL300018648980	0	54	0.0	-78.49	411.66	9.29	-69.20
O=C([O-])C12CCC(CNCC3=C(C4CC4)N(C4=CC=CC=C4)N=N3)(CC1)OC2	REAL300018648980	1	53	-1.0	-54.43	413.40	8.06	-46.37
CN1C2=CC=C(C(F)(F)F)C=C2N=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648981	0	50	0.0	-86.68	398.43	9.19	-77.49
O=C([O-])C12CCC(C[NH2+]C3CCCC3C3=CC=CC(C(F)(F)F)=C3)(CC1)OC2	REAL300018648982	0	54	0.0	-74.81	403.22	11.50	-63.31
CC1CCC2=C(C1)SC(C[NH2+]CC13CCC(C(=O)[O-])(CC1)CO3)=N2	REAL300018648983	0	50	0.0	-72.07	381.90	8.18	-63.89
CCC1=CN=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)S1	REAL300018648984	0	43	0.0	-72.08	340.76	6.55	-65.53
CCC1=CN=C(CNCC23CCC(C(=O)[O-])(CC2)CO3)S1	REAL300018648984	1	42	-1.0	-47.99	339.75	5.46	-42.53
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC=C3N3CCCCC3)(CC1)OC2	REAL300018648985	0	56	0.0	-68.40	406.49	9.87	-58.53
O=C([O-])C12CCC(C[NH2+]C3CCC4COCCC4C3)(CC1)OC2	REAL300018648986	0	52	0.0	-72.68	364.24	7.16	-65.52
CC1(C)CC2(CC([NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)C2)CO1	REAL300018648987	0	52	0.0	-73.52	375.68	7.37	-66.15
CC1CC2(CC([NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)C2)CO1	REAL300018648988	0	49	0.0	-73.59	356.25	6.69	-66.90
O=C([O-])C12CCC(C[NH2+]C3CCOC4=CC=CC=C4C3)(CC1)OC2	REAL300018648989	0	49	0.0	-73.73	357.22	8.09	-65.64
O=C([O-])C12CCC(C[NH2+]C3CCCC4=C(C=CS4)C3)(CC1)OC2	REAL300018648990	0	48	0.0	-73.29	356.61	9.06	-64.23
CN1C=NC2=CC=CC(C[NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)=C21	REAL300018648991	0	47	0.0	-82.39	350.98	9.08	-73.31
COC1=CC=C(C)C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1	REAL300018648992	0	48	0.0	-74.57	356.85	7.75	-66.82
O=C([O-])C12CCC(C[NH2+]CC3=NOC(C4CCC4)=C3)(CC1)OC2	REAL300018648993	0	47	0.0	-76.13	355.98	8.02	-68.11
O=C([O-])C12CCC(CNCC3=NOC(C4CCC4)=C3)(CC1)OC2	REAL300018648993	1	46	-1.0	-50.32	354.97	6.93	-43.39
CC1(C2=CC(C[NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)=NO2)CC1	REAL300018648994	0	47	0.0	-76.07	360.16	7.98	-68.09
CC1(C2=CC(CNCC34CCC(C(=O)[O-])(CC3)CO4)=NO2)CC1	REAL300018648994	1	46	-1.0	-50.05	359.15	6.89	-43.16
CCC1=CC=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648995	0	47	0.0	-72.22	346.04	9.11	-63.11
CC1=CC(F)=CC(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)=C1	REAL300018648996	0	44	0.0	-77.95	340.40	8.56	-69.39
CC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CC2)CO3)C(C)=C1C	REAL300018648997	0	50	0.0	-72.67	362.13	9.55	-63.12
CC(C)(C)C1=CC=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CC1)CO2	REAL300018648998	0	53	0.0	-66.66	363.58	9.88	-56.78
O=C([O-])C12CCC(C[NH2+]CC3=CN=C4CCCCCN34)(CC1)OC2	REAL300018648999	0	51	0.0	-79.89	368.63	8.24	-71.65
COC1=CC=C2SC(C[NH2+]CC34CCC(C(=O)[O-])(CC3)CO4)=CC2=C1	REAL300018649000	0	48	0.0	-78.24	379.51	8.66	-69.58
CC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1F	REAL300018650574	0	36	0.0	-89.44	335.90	10.24	-79.20
CC1(C)CCCCC1[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650575	0	42	0.0	-76.91	335.34	9.97	-66.94
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC(Cl)=CC=C3[N+](=O)[O-])S2)S1	REAL300018650577	0	35	0.0	-86.75	345.67	10.64	-76.11
O=C([O-])C1=CC2=C(C=C(CNCC3=CC(Cl)=CC=C3[N+](=O)[O-])S2)S1	REAL300018650577	1	34	-1.0	-53.75	344.47	9.45	-44.30
CC(C)=CCCC(C)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650578	0	42	0.0	-80.00	357.68	10.60	-69.40
CC1(C)CC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC(C)(C)C1	REAL300018650579	0	48	0.0	-80.74	378.84	10.83	-69.91
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650580	0	46	0.0	-84.68	398.05	11.72	-72.96
COC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C(Cl)=C1OC	REAL300018650581	0	41	0.0	-87.88	383.78	9.32	-78.56
COC1=CC=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)C(Cl)=C1OC	REAL300018650581	1	40	-1.0	-54.21	382.40	7.93	-46.28
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C(C4=CC=CS4)C=C3)S2)S1	REAL300018650582	0	40	0.0	-89.12	376.55	12.15	-76.97
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC4=CC=CC=C4S3)S2)S1	REAL300018650583	0	36	0.0	-86.78	346.57	11.08	-75.70
CC(C)OC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1	REAL300018650584	0	43	0.0	-87.76	378.46	10.39	-77.37
CC1=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CC=C1F	REAL300018650585	0	36	0.0	-91.54	335.90	10.23	-81.31
CC1CCC(C)C([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C1	REAL300018650586	0	42	0.0	-78.26	346.20	10.21	-68.05
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=C4NC=CC4=CC=C3)S2)S1	REAL300018650587	0	37	0.0	-88.06	340.54	9.54	-78.52
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CSC([N+](=O)[O-])=C3)S2)S1	REAL300018650588	0	32	0.0	-102.61	329.23	9.34	-93.27
O=C([O-])C1=CC2=C(C=C(CNCC3=CSC([N+](=O)[O-])=C3)S2)S1	REAL300018650588	1	31	-1.0	-54.34	326.07	7.98	-46.36
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC=C3N3CCOCC3)S2)S1	REAL300018650589	0	46	0.0	-83.59	393.63	9.12	-74.47
CC1CC(C)CC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C1	REAL300018650590	0	42	0.0	-80.04	349.74	10.15	-69.89
CC(C)CC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1	REAL300018650591	0	45	0.0	-84.42	390.32	12.22	-72.20
CC1=CC=C(C2=CC=CC(C[NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)=C2)C=C1	REAL300018650592	0	46	0.0	-88.89	404.80	13.62	-75.27
CC1=CC(C)=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650593	0	39	0.0	-84.90	352.00	10.86	-74.04
COC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1[N+](=O)[O-]	REAL300018650594	0	39	0.0	-104.80	364.70	10.27	-94.53
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC(Cl)=CC(Cl)=C3)S2)S1	REAL300018650595	0	33	0.0	-91.65	342.64	10.55	-81.10
CC1=CC=CC(C)=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650596	0	39	0.0	-83.91	342.35	10.62	-73.29
CC1=CC=CC=C1C1=CC=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650597	0	46	0.0	-87.57	405.25	13.62	-73.95
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC(OC(F)F)=C3)S2)S1	REAL300018650598	0	37	0.0	-90.86	348.44	9.12	-81.74
CCOC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1OCC	REAL300018650599	0	47	0.0	-92.35	411.64	10.57	-81.78
O=C([O-])C1=CC2=C(C=C(CNCC3=NC=CS3)S2)S1	REAL300018650600	0	28	-1.0	-50.45	290.81	5.32	-45.13
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=NC=CS3)S2)S1	REAL300018650600	1	29	0.0	-84.10	293.97	6.68	-77.42
CC(C)C1CCC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC1	REAL300018650601	0	45	0.0	-79.91	363.97	10.65	-69.26
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CN=CN=C3)S2)S1	REAL300018650602	0	31	0.0	-93.62	298.81	7.54	-86.08
O=C([O-])C1=CC2=C(C=C(CNCC3=CN=CN=C3)S2)S1	REAL300018650602	1	30	-1.0	-52.40	295.66	6.18	-46.22
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C4OC(F)(F)OC4=C3)S2)S1	REAL300018650603	0	36	0.0	-98.96	348.78	8.64	-90.32
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=NC4=CC=CC=C34)S2)S1	REAL300018650604	0	38	0.0	-95.44	345.63	9.80	-85.64
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC(OC(F)(F)F)=C3)S2)S1	REAL300018650605	0	37	0.0	-91.25	355.18	9.33	-81.92
CS(=O)(=O)C1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1	REAL300018650606	0	39	0.0	-99.13	369.87	7.06	-92.07
CC(CCOCC1=CC=CC=C1)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650607	0	46	0.0	-82.92	400.17	10.94	-71.98
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CC(C4=CC=C(Cl)C=C4)C3)S2)S1	REAL300018650608	0	40	0.0	-87.80	369.64	11.83	-75.97
CC(C)CCCC(C)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650609	0	44	0.0	-78.99	366.80	10.71	-68.28
CCCCC(CC)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650610	0	41	0.0	-76.71	341.91	10.01	-66.70
COC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C2=CC=CC=C12	REAL300018650611	0	43	0.0	-90.47	378.50	11.02	-79.45
CCC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)S1	REAL300018650612	0	36	0.0	-82.89	342.77	10.22	-72.67
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CCCOC3)S2)S1	REAL300018650613	0	35	0.0	-84.80	316.16	7.36	-77.44
CN1C2=CC=CC=C2N=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650614	0	39	0.0	-92.56	355.59	9.88	-82.68
CN1C2=CC=CC=C2N=C1CNCC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650614	1	38	-1.0	-56.02	352.44	8.53	-47.49
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C4OCCC4=C3)S2)S1	REAL300018650615	0	38	0.0	-90.21	345.07	9.38	-80.83
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CSC(Br)=C3)S2)S1	REAL300018650616	0	30	0.0	-89.08	320.84	9.22	-79.86
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C(N4CCCC4)N=C3)S2)S1	REAL300018650617	0	44	0.0	-90.43	383.10	9.44	-80.99
CS(=O)(=O)NC1=CC=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650618	0	41	0.0	-99.94	382.77	6.25	-93.69
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CN=CS3)S2)S1	REAL300018650619	0	29	0.0	-87.24	293.93	6.79	-80.45
O=C([O-])C1=CC2=C(C=C(CNCC3=CN=CS3)S2)S1	REAL300018650619	1	28	-1.0	-50.72	290.78	5.42	-45.30
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=C4C=CNC4=CC=C3)S2)S1	REAL300018650620	0	37	0.0	-84.01	340.36	9.55	-74.46
CN1C=NC=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650621	0	33	0.0	-90.77	309.33	8.67	-82.10
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C4C=CNC4=C3)S2)S1	REAL300018650622	0	37	0.0	-88.43	340.55	9.56	-78.87
CC1=NN(C)C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650623	0	36	0.0	-93.12	331.84	7.73	-85.39
CC1=NN(C)C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650623	1	35	-1.0	-53.52	328.58	6.33	-47.19
CC(CC1=CC=CS1)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650624	0	36	0.0	-76.80	334.30	10.00	-66.80
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC4=C3OC(F)(F)O4)S2)S1	REAL300018650625	0	36	0.0	-90.37	348.76	8.63	-81.74
O=C([O-])C1=CC2=C(C=C(CNCC3=CC=CC4=C3OC(F)(F)O4)S2)S1	REAL300018650625	1	35	-1.0	-53.06	345.59	7.27	-45.79
CC1=CC(F)=CC=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650626	0	36	0.0	-90.07	330.41	10.23	-79.84
CC1(C)CCC2=CC(C[NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)=CC=C2O1	REAL300018650627	0	47	0.0	-88.39	399.80	11.36	-77.03
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650628	0	48	0.0	-80.96	388.30	12.49	-68.47
CN(C)C1=CC=CC=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650629	0	41	0.0	-79.78	360.29	9.58	-70.20
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC(C4=CC=CN=C4)=C3)S2)S1	REAL300018650630	0	42	0.0	-90.60	378.41	11.18	-79.42
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC(C4=CC=NC=C4)=C3)S2)S1	REAL300018650631	0	42	0.0	-92.74	378.60	11.19	-81.55
O=C([O-])C1=CC2=C(C=C(CNCC3=CSC=N3)S2)S1	REAL300018650632	0	28	-1.0	-50.32	290.64	5.17	-45.15
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CSC=N3)S2)S1	REAL300018650632	1	29	0.0	-82.24	293.79	6.54	-75.70
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C(OC4=CN=CC=N4)C=C3)S2)S1	REAL300018650633	0	42	0.0	-93.65	390.51	8.03	-85.62
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCN(C4=CN=CC=N4)CC3)S2)S1	REAL300018650634	0	43	0.0	-88.23	369.08	7.38	-80.85
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCN(CC4=CC=CC=N4)CC3)S2)S1	REAL300018650635	0	47	0.0	-84.46	395.89	8.08	-76.38
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CN(C4=CC=C(F)C=C4)N=C3)S2)S1	REAL300018650636	0	40	0.0	-94.45	374.42	10.82	-83.63
CC1=NNC(C)=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650637	0	36	0.0	-88.85	329.57	7.06	-81.79
CC(C)(C)N1C=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=N1	REAL300018650638	0	42	0.0	-87.52	371.94	9.35	-78.17
CN1N=CC=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650639	0	33	0.0	-92.69	309.80	7.11	-85.58
CN1N=CC=C1CNCC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650639	1	32	-1.0	-53.63	306.65	5.74	-47.89
COC1=CC=CC(C2=NNC=C2C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650640	0	44	0.0	-92.60	395.15	8.69	-83.91
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CN=C(N4CCCC4)N=C3)S2)S1	REAL300018650641	0	43	0.0	-94.88	378.20	9.41	-85.47
O=C([O-])C1=CC2=C(C=C(CNCC3=CN=C(N4CCCC4)N=C3)S2)S1	REAL300018650641	1	42	-1.0	-54.35	375.05	8.05	-46.30
C[NH+](C)CCOC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1	REAL300018650642	0	49	1.0	-123.43	417.41	11.22	-112.21
CC(C)C1=NN(C)C=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650643	0	42	0.0	-89.41	374.39	9.18	-80.23
COCCOC1=CC=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650644	0	44	0.0	-87.53	394.17	9.03	-78.50
COC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1Cl	REAL300018650645	0	37	0.0	-91.86	354.71	9.39	-82.47
O=C([O-])C1=CC2=C(C=C(CNCC3=CSC(C4=CC=CC=N4)=N3)S2)S1	REAL300018650646	0	37	-1.0	-57.32	366.29	7.10	-50.22
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CSC(C4=CC=CC=N4)=N3)S2)S1	REAL300018650646	1	38	0.0	-86.34	369.44	8.46	-77.88
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650647	0	45	0.0	-92.03	390.55	11.11	-80.92
CC(C)N1C2=CC=CC=C2N=C1CNCC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650647	1	44	-1.0	-55.21	387.40	9.76	-45.45
COC1=NC=CC=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650648	0	36	0.0	-84.37	335.01	6.30	-78.07
COC1=NC=CC=C1CNCC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650648	1	35	-1.0	-52.82	332.04	4.93	-47.89
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C(Br)C=N3)S2)S1	REAL300018650649	0	32	0.0	-87.14	325.47	8.31	-78.83
O=C([O-])C1=CC2=C(C=C(CNCC3=CC=C(Br)C=N3)S2)S1	REAL300018650649	1	31	-1.0	-50.41	322.32	6.94	-43.47
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CN=C(N4CCOCC4)S3)S2)S1	REAL300018650650	0	42	0.0	-89.37	382.87	6.85	-82.52
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC4=NC=CC=C34)S2)S1	REAL300018650651	0	38	0.0	-94.89	345.28	9.79	-85.10
CC1=NC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)S1	REAL300018650652	0	32	0.0	-86.87	315.88	7.50	-79.37
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC4=C3OCCO4)S2)S1	REAL300018650653	0	39	0.0	-84.38	352.09	8.75	-75.63
O=C([O-])C1=CC2=C(C=C(CNCC3=CC=CC4=C3OCCO4)S2)S1	REAL300018650653	1	38	-1.0	-51.71	349.09	7.37	-44.34
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC4=C3OCCCO4)S2)S1	REAL300018650654	0	42	0.0	-86.19	370.79	9.52	-76.67
O=C([O-])C1=CC2=C(C=C(CNCC3=CC=CC4=C3OCCCO4)S2)S1	REAL300018650654	1	41	-1.0	-54.35	367.88	8.15	-46.20
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CC(C4=CC=CC(Cl)=C4)C3)S2)S1	REAL300018650655	0	40	0.0	-85.91	369.71	11.84	-74.07
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CC(C4=CC=CC=C4Cl)C3)S2)S1	REAL300018650656	0	40	0.0	-85.08	365.75	11.76	-73.32
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CN=C(C4=CC=CC=C4)N=C3)S2)S1	REAL300018650657	0	41	0.0	-96.01	378.34	10.82	-85.19
O=C([O-])C1=CC2=C(C=C(CNCC3=CN=C(C4=CC=CC=C4)N=C3)S2)S1	REAL300018650657	1	40	-1.0	-55.16	375.19	9.46	-45.70
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CN=C(N4CCOCC4)N=C3)S2)S1	REAL300018650658	0	44	0.0	-95.95	387.33	7.91	-88.04
O=C([O-])C1=CC2=C(C=C(CNCC3=CN=C(N4CCOCC4)N=C3)S2)S1	REAL300018650658	1	43	-1.0	-54.79	384.17	6.55	-48.24
CCCN1C2=CC=CC=C2N=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650659	0	45	0.0	-91.13	399.75	11.56	-79.57
CCCN1C2=CC=CC=C2N=C1CNCC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650659	1	44	-1.0	-55.43	395.74	10.19	-45.24
CCCOC1=CC=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650660	0	43	0.0	-86.22	382.04	10.56	-75.66
CC(CN1C=NC=N1)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650661	0	35	0.0	-81.05	318.49	9.93	-71.12
C#CCCOC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1	REAL300018650662	0	42	0.0	-88.84	387.82	11.09	-77.75
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC(C4=CC=CC=C4)=CS3)S2)S1	REAL300018650663	0	40	0.0	-87.03	375.23	12.12	-74.91
CC1=C2C=C(C[NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)C=NC2=NN1	REAL300018650664	0	38	0.0	-102.39	352.25	8.06	-94.33
CC1=NC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=N1	REAL300018650665	0	34	0.0	-93.60	320.65	7.52	-86.08
CC1=NC=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=N1	REAL300018650665	1	33	-1.0	-53.11	317.49	6.16	-46.95
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC(OC4CCCC4)=C3)S2)S1	REAL300018650666	0	47	0.0	-85.87	403.27	11.73	-74.14
CCC1=NC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)S1	REAL300018650667	0	35	0.0	-86.87	337.37	8.25	-78.62
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC=C3N3C=NC=N3)S2)S1	REAL300018650668	0	39	0.0	-78.01	353.48	12.64	-65.37
CN1C=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C(C2=CC=CN=C2)=N1	REAL300018650669	0	42	0.0	-93.70	383.53	8.94	-84.76
CN1C=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C(C2=CC=NC=C2)=N1	REAL300018650670	0	42	0.0	-92.23	383.37	8.95	-83.28
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CN=C4C=CC=CN34)S2)S1	REAL300018650671	0	36	0.0	-94.29	336.02	9.98	-84.31
CN(C)C1=NC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)S1	REAL300018650672	0	37	0.0	-85.89	350.24	8.52	-77.37
CC(C)OC1=CC=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650673	0	43	0.0	-88.71	378.45	10.38	-78.33
CC(C)C1=NC(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CS1	REAL300018650674	0	37	-1.0	-51.07	353.79	7.20	-43.87
CC(C)C1=NC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CS1	REAL300018650674	1	38	0.0	-81.91	356.95	8.57	-73.34
O=C([O-])C1=CC2=C(C=C(CNCC3=CSC(C4CC4)=N3)S2)S1	REAL300018650675	0	35	-1.0	-50.71	342.48	7.39	-43.32
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CSC(C4CC4)=N3)S2)S1	REAL300018650675	1	36	0.0	-82.28	345.63	8.76	-73.52
CCC1=NC(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CS1	REAL300018650676	0	34	-1.0	-50.29	334.07	6.64	-43.65
CCC1=NC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CS1	REAL300018650676	1	35	0.0	-81.93	337.23	8.01	-73.92
CC(CCC1=CC=CC(F)=C1)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650677	0	42	0.0	-86.50	372.56	11.73	-74.77
CC1=CC=CC(CCC(C)[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650678	0	45	0.0	-83.31	387.55	12.33	-70.98
CC1=CC=C(CCC(C)[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1	REAL300018650679	0	45	0.0	-83.12	387.55	12.34	-70.78
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCC(F)(F)CC3)S2)S1	REAL300018650680	0	36	0.0	-88.09	319.19	9.05	-79.04
CC(C1=CC=CC=C1)N1CCC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C1	REAL300018650681	0	48	0.0	-81.83	404.47	10.10	-71.73
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CC[NH+](CC4CC4)CC3)S2)S1	REAL300018650682	0	46	1.0	-146.50	376.26	10.98	-135.52
O=C([O-])C1=CC2=C(C=C(CNC3CC[NH+](CC4CC4)CC3)S2)S1	REAL300018650682	1	45	0.0	-75.92	374.88	9.78	-66.14
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCN(CC4CC4)CC3)S2)S1	REAL300018650682	1	45	0.0	-80.66	371.87	8.46	-72.20
CC(C)(C)C1=NC(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CS1	REAL300018650683	0	40	-1.0	-50.85	372.73	7.71	-43.14
CC(C)(C)C1=NC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CS1	REAL300018650683	1	41	0.0	-81.68	375.89	9.08	-72.60
O=C([O-])C1=CC2=C(C=C(CNCC3=CSC(C4=CSC=C4)=N3)S2)S1	REAL300018650684	0	35	-1.0	-51.94	361.91	7.90	-44.04
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CSC(C4=CSC=C4)=N3)S2)S1	REAL300018650684	1	36	0.0	-84.34	365.07	9.26	-75.08
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC4=NC=CN=C4C=C3)S2)S1	REAL300018650685	0	37	0.0	-95.23	345.22	7.95	-87.28
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC=C3OC3CCCC3)S2)S1	REAL300018650686	0	47	0.0	-79.80	402.88	11.82	-67.98
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CN4C=C(Cl)C=CC4=N3)S2)S1	REAL300018650687	0	36	0.0	-86.25	352.88	10.55	-75.70
O=C([O-])C1=CC2=C(C=C(CNCC3=CN4C=C(Cl)C=CC4=N3)S2)S1	REAL300018650687	1	35	-1.0	-53.26	349.72	9.18	-44.08
CC(C)(C)C1=NC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)S1	REAL300018650688	0	41	0.0	-86.28	376.03	9.33	-76.95
CC(C)C[NH+]1CCC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC1	REAL300018650689	0	48	1.0	-145.65	383.54	10.87	-134.78
CC(C)C[NH+]1CCC(NCC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC1	REAL300018650689	1	47	0.0	-75.11	382.47	9.68	-65.43
CC1=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C(C)S1	REAL300018650690	0	36	0.0	-84.65	339.21	10.08	-74.57
CC1=CC=C(C2=CC=C(C[NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)S2)C=C1	REAL300018650691	0	43	0.0	-86.30	398.43	12.99	-73.31
CC([NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1)C1CCCC1	REAL300018650692	0	39	0.0	-78.84	327.08	9.58	-69.26
C#CCOC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1	REAL300018650693	0	39	0.0	-90.63	366.32	10.31	-80.32
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCN(CC4=CC=NC=C4)CC3)S2)S1	REAL300018650694	0	47	0.0	-85.18	396.22	8.35	-76.83
CC(C)(C)[NH+]1CCC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC1	REAL300018650695	0	48	1.0	-142.46	373.89	10.18	-132.28
CC(C)(C)[NH+]1CCC(NCC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC1	REAL300018650695	1	47	0.0	-72.00	372.48	8.98	-63.02
COCCCOC1=CC=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650696	0	47	0.0	-87.80	415.71	9.63	-78.17
COC1=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CC=C1SC	REAL300018650697	0	41	0.0	-92.59	378.10	9.88	-82.71
CCOCC1=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CC=C1OC	REAL300018650698	0	47	0.0	-86.04	412.77	9.75	-76.29
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC(C4=CC=CC=C4)=NN3)S2)S1	REAL300018650699	0	40	0.0	-95.73	368.58	9.47	-86.26
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650700	0	42	0.0	-91.39	387.38	10.50	-80.89
CCOC1=CC=C([N+](=O)[O-])C=C1CNCC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650700	1	41	-1.0	-53.51	384.51	9.10	-44.41
C=CCCC(CC)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650701	0	39	0.0	-77.40	333.22	9.79	-67.61
CCN1C=CN=C1CNCC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650702	0	35	-1.0	-54.06	327.76	7.43	-46.63
CCN1C=CN=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650702	1	36	0.0	-85.99	326.06	8.88	-77.11
CCCC(CC1=CC=CC=C1)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650703	0	45	0.0	-78.26	375.53	12.09	-66.17
O=C([O-])C1=CC2=C(C=C(CNCC3=CN(C4=CC=CC=C4)N=N3)S2)S1	REAL300018650704	0	38	-1.0	-58.18	358.93	7.99	-50.19
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CN(C4=CC=CC=C4)N=N3)S2)S1	REAL300018650704	1	39	0.0	-91.83	362.09	9.37	-82.46
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=NC(C4=CC=CC=C4)=CS3)S2)S1	REAL300018650705	0	39	0.0	-87.17	372.34	10.31	-76.86
O=C([O-])C1=CC2=C(C=C(CNCC3=NC(C4=CC=CC=C4)=CS3)S2)S1	REAL300018650705	1	38	-1.0	-54.09	369.12	8.94	-45.15
CCN1N=C(C)C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1C	REAL300018650706	0	42	0.0	-88.28	371.85	9.14	-79.14
C=CCOC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1Cl	REAL300018650707	0	41	0.0	-92.19	389.47	10.89	-81.30
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CN=C(C4=CC=CC=C4)S3)S2)S1	REAL300018650708	0	39	0.0	-88.81	374.21	10.56	-78.25
C=CCC(C)C(C)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650709	0	39	0.0	-78.98	332.89	9.57	-69.41
COCCC(CC1=CC=CC(F)=C1)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650710	0	46	0.0	-83.46	396.15	10.52	-72.94
CC(C)CCC1CCCC1[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650711	0	48	0.0	-80.07	391.02	11.74	-68.33
CCCCC1CCCC1[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650712	0	45	0.0	-79.71	374.62	11.26	-68.45
COC1=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C2OC(C)CC2=C1	REAL300018650713	0	45	0.0	-83.56	395.61	9.41	-74.15
COC1=CC(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C2OC(C)CC2=C1	REAL300018650713	1	44	-1.0	-52.65	392.47	8.04	-44.61
CN1N=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C2=CC=CC=C21	REAL300018650714	0	39	0.0	-87.56	359.13	9.45	-78.11
CN1N=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)C2=CC=CC=C21	REAL300018650714	1	38	-1.0	-54.23	355.97	8.09	-46.14
CN1C=CC(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=N1	REAL300018650715	0	32	-1.0	-53.08	308.90	5.88	-47.20
CN1C=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=N1	REAL300018650715	1	33	0.0	-82.96	312.05	7.25	-75.71
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=C4C=CC=CC4=NN3)S2)S1	REAL300018650716	0	36	0.0	-99.05	336.07	8.15	-90.90
CN(C)C1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1F	REAL300018650717	0	41	0.0	-92.36	370.09	9.08	-83.28
O=C([O-])C1=CC2=C(C=C(CNCC3=NC=CN3CC(F)(F)F)S2)S1	REAL300018650718	0	35	-1.0	-54.99	343.22	7.68	-47.31
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=NC=CN3CC(F)(F)F)S2)S1	REAL300018650718	1	36	0.0	-88.60	346.47	9.11	-79.49
CC1CCCCC1[NH+]1CCC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC1	REAL300018650719	0	55	1.0	-147.92	413.73	12.27	-135.65
CC1CCCCC1[NH+]1CCC(NCC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC1	REAL300018650719	1	54	0.0	-74.32	412.05	11.08	-63.24
CC1(C)CC2=CC(C[NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)=CC=C2O1	REAL300018650720	0	44	0.0	-90.05	386.59	10.78	-79.27
CC1=NSC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650721	0	32	0.0	-90.58	315.74	7.95	-82.63
CC1=NSC(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650721	1	31	-1.0	-51.86	312.58	6.59	-45.27
O=C([O-])C1=CC2=C(C=C(CNCC3=COC(C4=CC=CC=C4)=N3)S2)S1	REAL300018650722	0	38	-1.0	-54.80	362.69	6.60	-48.20
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=COC(C4=CC=CC=C4)=N3)S2)S1	REAL300018650722	1	39	0.0	-87.16	365.84	7.97	-79.19
O=C([O-])C1=CC2=C(C=C(CNCC3=CSC(C4=CC=CS4)=N3)S2)S1	REAL300018650723	0	35	-1.0	-53.03	362.50	8.00	-45.03
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CSC(C4=CC=CS4)=N3)S2)S1	REAL300018650723	1	36	0.0	-84.55	365.66	9.36	-75.19
CC(CC1=CSC=C1)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650724	0	36	0.0	-78.81	334.20	9.81	-69.00
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3CCCCCCC3)S2)S1	REAL300018650725	0	45	0.0	-83.51	352.69	10.66	-72.85
CC1=CSC(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=N1	REAL300018650726	0	31	-1.0	-51.94	312.61	5.91	-46.03
CC1=CSC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=N1	REAL300018650726	1	32	0.0	-84.23	315.77	7.27	-76.96
CC1=CC=CC(C2=NNC=C2C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650727	0	43	0.0	-89.19	386.93	10.06	-79.13
CC1=NC=CC=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650728	0	35	0.0	-89.11	319.08	8.34	-80.77
CC(CSC(C)(C)C)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650729	0	42	0.0	-75.96	365.05	10.31	-65.65
CN(C)C1=NC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)N1C	REAL300018650730	0	41	0.0	-91.54	367.82	8.61	-82.93
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=NC(C4=CC=CC=C4)=CN3)S2)S1	REAL300018650731	0	40	0.0	-91.16	368.10	9.84	-81.32
O=C([O-])C1=CC2=C(C=C(CNCC3=NC(C4=CC=CC=C4)=CN3)S2)S1	REAL300018650731	1	39	-1.0	-57.05	364.95	8.50	-48.55
CC(C)OCC(C)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650732	0	39	0.0	-78.35	340.27	8.01	-70.34
CC(C)COC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1	REAL300018650733	0	46	0.0	-87.60	402.14	11.26	-76.34
COCCOC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1	REAL300018650734	0	44	0.0	-89.90	394.16	9.03	-80.87
COCC(CC(C)C)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650735	0	42	0.0	-77.66	354.87	8.38	-69.28
CC1(C)CCCC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C1	REAL300018650736	0	45	0.0	-83.60	364.16	10.77	-72.83
CC1=CC(N(C)C)=CC=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650737	0	44	0.0	-83.40	375.50	10.55	-72.85
CC1(C)CCCC1[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650738	0	39	0.0	-77.43	325.85	9.87	-67.56
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C4CCCC4=C3)S2)S1	REAL300018650739	0	40	0.0	-85.31	354.69	11.45	-73.86
CC1=CC=CC=C1CC(C)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650740	0	42	0.0	-79.21	359.98	11.32	-67.89
CC1=CC=CC(CC(C)[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650741	0	42	0.0	-78.05	365.39	11.55	-66.50
COC1=CC2=C(C=C1C[NH2+]CC1=CC3=C(C=C(C(=O)[O-])S3)S1)OCO2	REAL300018650742	0	40	0.0	-86.96	363.34	7.56	-79.40
COC1=CC2=C(C=C1CNCC1=CC3=C(C=C(C(=O)[O-])S3)S1)OCO2	REAL300018650742	1	39	-1.0	-52.17	360.36	6.17	-46.00
COC1=CC(Cl)=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1OC	REAL300018650743	0	41	0.0	-85.98	379.75	9.21	-76.77
COC1=CC(Cl)=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1OC	REAL300018650743	1	40	-1.0	-52.39	376.73	7.84	-44.55
COC1=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)SC=C1	REAL300018650744	0	34	0.0	-77.83	329.31	7.95	-69.88
CC(C)COC1=CC=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650745	0	46	0.0	-85.92	402.14	11.26	-74.66
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C(F)C4=CC=CC=C34)S2)S1	REAL300018650746	0	39	0.0	-94.34	355.70	11.70	-82.64
O=C([O-])C1=CC2=C(C=C(C[NH2+]CCC3CCOCC3)S2)S1	REAL300018650747	0	40	0.0	-86.29	342.61	8.09	-78.20
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3CCSCC3)S2)S1	REAL300018650748	0	37	0.0	-88.27	329.77	9.60	-78.67
CC(C)COC1=CC=CC=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650749	0	46	0.0	-79.90	400.73	11.32	-68.58
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3CCCCCC3)S2)S1	REAL300018650750	0	42	0.0	-82.91	341.58	10.31	-72.60
CC1(C)CC2=CC=CC(C[NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)=C2O1	REAL300018650751	0	44	0.0	-80.29	386.49	10.75	-69.54
O=C([O-])C1=CC2=C(C=C(CNCC3=C(Cl)C=NC=C3Cl)S2)S1	REAL300018650752	0	31	-1.0	-49.00	329.48	7.22	-41.78
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=C(Cl)C=NC=C3Cl)S2)S1	REAL300018650752	1	32	0.0	-80.28	332.64	8.58	-71.70
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=NC4=C(CCCC4)S3)S2)S1	REAL300018650753	0	39	0.0	-83.68	357.70	9.28	-74.40
O=C([O-])C1=CC2=C(C=C(CNCC3=NC4=C(CCCC4)S3)S2)S1	REAL300018650753	1	38	-1.0	-51.01	354.54	7.92	-43.09
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=NC=C3Br)S2)S1	REAL300018650754	0	32	0.0	-85.08	319.99	8.35	-76.73
O=C([O-])C1=CC2=C(C=C(CNCC3=CC=NC=C3Br)S2)S1	REAL300018650754	1	31	-1.0	-51.17	319.66	6.95	-44.22
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=NC=C3Cl)S2)S1	REAL300018650755	0	32	0.0	-85.90	316.39	8.25	-77.65
O=C([O-])C1=CC2=C(C=C(CNCC3=CC=NC=C3Cl)S2)S1	REAL300018650755	1	31	-1.0	-51.24	315.77	6.82	-44.42
CC(C)(C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1)N1CCOCC1	REAL300018650756	0	45	0.0	-82.97	362.39	6.56	-76.41
CCC([NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1)C1CCCC1	REAL300018650757	0	42	0.0	-78.10	341.49	10.25	-67.85
CC1=CC(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=NN1C	REAL300018650758	0	35	-1.0	-53.74	328.39	6.34	-47.40
CC1=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=NN1C	REAL300018650758	1	36	0.0	-82.65	331.54	7.71	-74.94
CC(CC1=CC=C(F)C=C1Cl)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650759	0	39	0.0	-82.45	364.79	11.34	-71.11
CN1C=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C(C2=CC=CC=C2)=N1	REAL300018650760	0	43	0.0	-88.22	388.39	10.72	-77.50
CCC1=NC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=N1	REAL300018650761	0	37	0.0	-93.58	342.14	8.12	-85.46
CCC1=NC=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=N1	REAL300018650761	1	36	-1.0	-53.00	338.98	6.76	-46.24
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC(N4C=CC=N4)=C3)S2)S1	REAL300018650762	0	40	0.0	-89.18	367.54	10.73	-78.45
CC1=CC(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=NO1	REAL300018650763	0	31	-1.0	-52.71	302.95	6.32	-46.39
CC1=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=NO1	REAL300018650763	1	32	0.0	-84.64	306.11	7.68	-76.96
CCN1C=NC=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650764	0	36	0.0	-88.43	325.96	9.68	-78.75
CC1=NC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)N1C	REAL300018650765	0	36	0.0	-90.94	328.86	8.46	-82.48
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC4=CC=NC=C4C=C3)S2)S1	REAL300018650766	0	38	0.0	-94.13	350.18	10.02	-84.11
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC4=NNC=C43)S2)S1	REAL300018650767	0	36	0.0	-97.45	335.30	8.23	-89.22
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC4=CNN=C43)S2)S1	REAL300018650768	0	36	0.0	-81.22	335.46	8.22	-73.00
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CN=C4CCCN34)S2)S1	REAL300018650769	0	37	0.0	-90.13	335.19	9.12	-81.01
CS(=O)(=O)N1CCC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC1	REAL300018650770	0	41	0.0	-95.56	362.92	5.38	-90.18
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C(F)C=N3)S2)S1	REAL300018650771	0	32	0.0	-87.84	310.56	7.79	-80.05
O=C([O-])C1=CC2=C(C=C(CNCC3=CC=C(F)C=N3)S2)S1	REAL300018650771	1	31	-1.0	-50.96	307.41	6.42	-44.54
CC1=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)SC=N1	REAL300018650772	0	32	0.0	-87.27	313.09	7.29	-79.98
COC1=CC(F)=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650773	0	37	0.0	-90.57	345.10	8.90	-81.67
CC(CC1=CN=CC=N1)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650774	0	37	0.0	-79.97	335.02	7.15	-72.82
CC(C)(C)C1=NC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=N1	REAL300018650775	0	43	0.0	-93.05	380.81	9.49	-83.56
CC(C)(C)C1=NC=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=N1	REAL300018650775	1	42	-1.0	-52.47	377.65	8.13	-44.34
CC1=NOC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650776	0	32	0.0	-92.56	306.11	7.71	-84.85
CC1=NOC(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650776	1	31	-1.0	-53.43	302.95	6.35	-47.08
CC1=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=CO1	REAL300018650777	0	33	0.0	-84.41	309.10	8.33	-76.08
CC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C(Cl)=C1	REAL300018650778	0	36	0.0	-81.06	343.29	10.64	-70.42
CC1=CC=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)C(Cl)=C1	REAL300018650778	1	35	-1.0	-49.23	340.32	9.28	-39.95
COC1=CC=C(OC(F)F)C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650779	0	41	0.0	-86.74	376.54	8.46	-78.28
COC1=CC=C(OC(F)F)C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650779	1	40	-1.0	-53.23	373.69	7.07	-46.16
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C([N+](=O)[O-])C(Cl)=C3)S2)S1	REAL300018650780	0	35	0.0	-107.00	349.85	10.58	-96.42
O=C([O-])C1=CC2=C(C=C(C[NH2+]CCC3=CC=CC(Cl)=C3)S2)S1	REAL300018650781	0	36	0.0	-87.61	347.42	10.83	-76.78
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCCC3C3=CC=CC=C3)S2)S1	REAL300018650782	0	43	0.0	-80.91	367.39	11.83	-69.08
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC(Cl)=CC4=CC=CN=C43)S2)S1	REAL300018650783	0	38	0.0	-81.58	365.65	10.58	-71.00
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=C(Cl)C=CC4=CC=CN=C43)S2)S1	REAL300018650784	0	38	0.0	-74.35	362.92	10.47	-63.88
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C(F)C4=CC=CN=C34)S2)S1	REAL300018650785	0	38	0.0	-85.28	354.55	10.11	-75.17
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC(F)=CC4=CC=CN=C43)S2)S1	REAL300018650786	0	38	0.0	-82.81	355.34	10.14	-72.67
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C(Cl)C4=CC=CN=C34)S2)S1	REAL300018650787	0	38	0.0	-84.47	363.41	10.50	-73.97
CS(=O)C1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1	REAL300018650788	0	38	0.0	-98.90	361.39	8.13	-90.77
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C([N+](=O)[O-])C=C3Cl)S2)S1	REAL300018650789	0	35	0.0	-97.73	350.10	10.65	-87.08
O=C([O-])C1=CC2=C(C=C(CNCC3=CC=C([N+](=O)[O-])C=C3Cl)S2)S1	REAL300018650789	1	34	-1.0	-53.36	347.12	9.29	-44.07
CC(C)CCN1C=CC=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650790	0	46	0.0	-85.81	396.18	11.93	-73.88
CCC1=CC=C(C2=CC=C(C[NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)O2)C=C1	REAL300018650791	0	46	0.0	-87.26	412.31	12.86	-74.40
CCC1=CC=C(C2=CC=C(CNCC3=CC4=C(C=C(C(=O)[O-])S4)S3)O2)C=C1	REAL300018650791	1	45	-1.0	-52.64	409.16	11.51	-41.13
COC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C(OC(F)F)=C1	REAL300018650792	0	41	0.0	-90.06	376.60	8.46	-81.60
COC1=CC=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)C(OC(F)F)=C1	REAL300018650792	1	40	-1.0	-55.28	373.68	7.08	-48.20
CCC1CC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CCO1	REAL300018650793	0	40	0.0	-83.01	341.17	8.13	-74.88
CC(C)C1CC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CCO1	REAL300018650794	0	43	0.0	-82.76	356.90	8.73	-74.03
CCN1C=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C(C2=CC=CC=C2)=N1	REAL300018650795	0	46	0.0	-88.20	410.12	11.58	-76.62
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C4CCCCC4=C3)S2)S1	REAL300018650796	0	43	0.0	-84.87	371.88	12.03	-72.84
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCC(C4CCCCC4)CC3)S2)S1	REAL300018650797	0	52	0.0	-79.83	399.15	12.74	-67.09
CC(C)CC(C)CC(C)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650798	0	47	0.0	-79.08	380.64	11.11	-67.97
CC1=CC=C(C(C)C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1	REAL300018650799	0	42	0.0	-84.30	366.60	11.53	-72.77
COC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1C(C)(C)C	REAL300018650800	0	49	0.0	-87.30	409.85	11.52	-75.78
COCC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)O1	REAL300018650801	0	37	0.0	-86.95	345.51	7.56	-79.39
COCC1=CC=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)O1	REAL300018650801	1	36	-1.0	-52.42	342.35	6.19	-46.23
CC(C)(C)OC1=CC=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650802	0	46	0.0	-85.57	389.58	10.67	-74.90
CC(C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1)C1CCCCC1	REAL300018650803	0	45	0.0	-82.44	365.03	10.99	-71.45
NS(=O)(=O)C1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1	REAL300018650804	0	38	0.0	-100.01	363.41	4.49	-95.52
CCC(CC)(CC)C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650805	0	44	0.0	-79.97	347.71	10.03	-69.94
CC1=CN=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)O1	REAL300018650806	0	31	-1.0	-52.72	303.43	3.73	-48.99
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCC4=CC=CC(Cl)=C4C3)S2)S1	REAL300018650807	0	40	0.0	-83.70	360.58	11.52	-72.18
CC1=CNC(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=N1	REAL300018650808	0	32	-1.0	-54.58	307.37	5.51	-49.07
CC1=CNC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=N1	REAL300018650808	1	33	0.0	-87.59	310.53	6.86	-80.73
CCOC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C(C)=C1	REAL300018650809	0	43	0.0	-87.26	375.36	10.39	-76.87
COC1=CC(C)=CC=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650810	0	40	0.0	-80.04	358.73	9.57	-70.47
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3CCC4=CC=CC=C4C3)S2)S1	REAL300018650811	0	43	0.0	-88.67	368.71	11.99	-76.68
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650812	0	35	0.0	-90.42	350.79	8.65	-81.77
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCC(C4=CC=C(F)C=C4)C3)S2)S1	REAL300018650813	0	43	0.0	-87.96	373.74	11.91	-76.05
CC1=NC(C)=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)O1	REAL300018650814	0	35	0.0	-89.14	327.24	5.68	-83.46
CC1=NC(C)=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)O1	REAL300018650814	1	34	-1.0	-53.41	324.08	4.32	-49.09
COCC1=CSC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650815	0	37	0.0	-85.00	354.70	8.37	-76.63
CCCC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)S1	REAL300018650816	0	39	0.0	-82.88	364.27	11.00	-71.88
CC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)N=C1	REAL300018650817	0	35	0.0	-82.59	325.60	8.37	-74.22
CC1=CC=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)N=C1	REAL300018650817	1	34	-1.0	-50.80	322.44	6.99	-43.81
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=NS3)S2)S1	REAL300018650818	0	29	0.0	-90.33	293.98	7.36	-82.97
O=C([O-])C1=CC2=C(C=C(CNCC3=CC=NS3)S2)S1	REAL300018650818	1	28	-1.0	-51.79	290.83	6.00	-45.79
CC(C)N1C=CN=C1CNCC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650819	0	38	-1.0	-52.73	346.88	7.99	-44.74
CC(C)N1C=CN=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650819	1	39	0.0	-86.36	350.04	9.35	-77.01
CC1=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=CC=C1[N+](=O)[O-]	REAL300018650820	0	38	0.0	-100.57	346.83	10.67	-89.90
CC1=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CC=C1Br	REAL300018650821	0	36	0.0	-90.18	348.67	10.72	-79.46
COC1=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CC=C1Cl	REAL300018650822	0	37	0.0	-93.79	354.71	9.38	-84.41
CC1=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CS1	REAL300018650823	0	33	0.0	-84.82	321.04	9.29	-75.53
COC1=CC=CC(C)=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650824	0	40	0.0	-79.56	353.48	9.46	-70.10
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=C4OC=CC4=CC=C3)S2)S1	REAL300018650825	0	36	0.0	-84.76	336.52	9.86	-74.90
O=C([O-])C1=CC2=C(C=C(CNCC3=NN(C4=CC=CC=C4)C=C3)S2)S1	REAL300018650826	0	39	-1.0	-55.42	364.92	9.29	-46.13
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=NN(C4=CC=CC=C4)C=C3)S2)S1	REAL300018650826	1	40	0.0	-86.06	368.07	10.66	-75.40
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CN=C(C(F)(F)F)S3)S2)S1	REAL300018650827	0	32	0.0	-96.06	335.25	7.95	-88.11
O=C([O-])C1=CC2=C(C=C(CNCC3=CN=C(C(F)(F)F)S3)S2)S1	REAL300018650827	1	31	-1.0	-52.30	332.09	6.58	-45.72
CC1CSCC1[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650828	0	34	0.0	-83.94	310.48	8.69	-75.25
CCC1=NN(C)C=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650829	0	39	0.0	-89.43	353.13	8.67	-80.76
O=C([O-])C1=CC2=C(C=C(CNCC3=NN4CCCCC4=C3)S2)S1	REAL300018650830	0	39	-1.0	-53.60	350.63	7.50	-46.10
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=NN4CCCCC4=C3)S2)S1	REAL300018650830	1	40	0.0	-82.38	353.78	8.87	-73.51
CCC1=CC=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650831	0	39	0.0	-84.88	352.07	10.97	-73.91
COC1=NC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)S1	REAL300018650832	0	33	0.0	-89.44	326.69	5.14	-84.30
COC1=NC=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)S1	REAL300018650832	1	32	-1.0	-51.77	323.54	3.78	-47.99
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CC4=CC=C(Cl)C=C4C3)S2)S1	REAL300018650833	0	37	0.0	-89.90	347.69	11.13	-78.77
CC1=NC=CN=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650834	0	34	0.0	-87.53	316.15	6.34	-81.19
CC1=NC=CN=C1CNCC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650834	1	33	-1.0	-53.59	313.00	4.98	-48.61
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCC4(CC4)CC3)S2)S1	REAL300018650835	0	40	0.0	-81.09	339.48	10.23	-70.86
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC4=C(C=N3)OCCO4)S2)S1	REAL300018650836	0	38	0.0	-86.49	348.61	6.90	-79.59
O=C([O-])C1=CC2=C(C=C(CNCC3=CC4=C(C=N3)OCCO4)S2)S1	REAL300018650836	1	37	-1.0	-53.66	345.46	5.53	-48.13
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CN=C4C=CC(Cl)=CN34)S2)S1	REAL300018650837	0	36	0.0	-93.07	352.74	10.48	-82.59
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3C[C@@H]4CC[C@@H](C4)C3)S2)S1	REAL300018650838	0	40	0.0	-79.91	325.59	9.70	-70.21
CC1=CC=CN2C(C[NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)=CN=C12	REAL300018650839	0	39	0.0	-93.95	357.47	10.57	-83.38
CCN1N=CN=C1CNCC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650840	0	34	-1.0	-54.40	323.99	7.31	-47.09
CCN1N=CN=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650840	1	35	0.0	-93.37	322.61	8.71	-84.66
CN1C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CN=C1Cl	REAL300018650841	0	33	0.0	-95.20	325.52	8.40	-86.80
CN1C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CN=C1Cl	REAL300018650841	1	32	-1.0	-53.49	322.36	7.04	-46.45
CN1C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CN=C1Br	REAL300018650842	0	33	0.0	-95.11	329.81	8.43	-86.68
CN1C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CN=C1Br	REAL300018650842	1	32	-1.0	-53.50	326.65	7.07	-46.43
O=C([O-])C1=CC2=C(C=C(CNCC3=CN(C4=CC=C(F)C=C4)N=N3)S2)S1	REAL300018650843	0	38	-1.0	-57.43	365.34	8.06	-49.37
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CN(C4=CC=C(F)C=C4)N=N3)S2)S1	REAL300018650843	1	39	0.0	-93.90	368.50	9.43	-84.47
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC(C(F)(F)F)=NN3)S2)S1	REAL300018650844	0	33	0.0	-99.30	330.24	6.88	-92.42
O=C([O-])C1=CC2=C(C=C(CNCC3=CC(C(F)(F)F)=NN3)S2)S1	REAL300018650844	1	32	-1.0	-54.21	327.09	5.51	-48.70
CC1=CN=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)N1C	REAL300018650845	0	35	-1.0	-54.79	326.34	7.02	-47.77
CC1=CN=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)N1C	REAL300018650845	1	36	0.0	-87.20	329.49	8.39	-78.81
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC4=C(F)C=CC=C4N3)S2)S1	REAL300018650846	0	37	0.0	-93.49	347.57	9.55	-83.94
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC4=CC=C(F)C=C4N3)S2)S1	REAL300018650847	0	37	0.0	-94.62	347.48	9.55	-85.07
CCOC1=CC=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=N1	REAL300018650848	0	39	0.0	-86.29	358.21	7.13	-79.16
CCOC1=CC=CC(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=N1	REAL300018650848	1	38	-1.0	-51.69	355.05	5.76	-45.93
CC1=C(Cl)C=CC=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650849	0	36	0.0	-87.93	338.04	10.61	-77.32
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC4=CC=NC=C4S3)S2)S1	REAL300018650850	0	35	0.0	-92.20	341.31	9.29	-82.91
CC1=CC=CC2=NC=C(C[NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)N21	REAL300018650851	0	39	0.0	-92.41	346.53	10.37	-82.04
CC(CCC1=NNC2=CC=CC=C21)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650852	0	45	0.0	-88.02	393.24	10.27	-77.75
CCC([NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1)C1CC1(C)C	REAL300018650853	0	42	0.0	-76.85	348.87	10.24	-66.61
C=CCCCCCC(C)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650854	0	45	0.0	-79.23	383.54	11.54	-67.69
C=CCCCCC(C)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650855	0	42	0.0	-79.53	362.04	10.76	-68.77
CC1=CC(Cl)=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650856	0	36	0.0	-88.38	347.32	10.70	-77.68
COCC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1	REAL300018650857	0	40	0.0	-87.43	364.24	9.27	-78.16
COCC(CC(C)(C)C)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650858	0	45	0.0	-74.31	368.36	9.05	-65.26
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC4=CC=CC(F)=C4N=C3)S2)S1	REAL300018650859	0	38	0.0	-100.29	356.60	9.97	-90.32
CC1=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CC2=CC=CN=C12	REAL300018650860	0	41	0.0	-93.95	370.43	10.73	-83.22
CC(C)C1CCCC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C1	REAL300018650861	0	45	0.0	-79.43	357.52	10.86	-68.57
CC1=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)SN=N1	REAL300018650862	0	31	0.0	-96.47	308.34	6.69	-89.78
CC1=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)SN=N1	REAL300018650862	1	30	-1.0	-53.83	305.19	5.33	-48.50
CCCOC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1C	REAL300018650863	0	46	0.0	-87.78	402.11	11.31	-76.47
COC1=C(C)C=NC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1C	REAL300018650864	0	42	0.0	-84.59	371.64	8.34	-76.25
COC1=C(C)C=NC(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1C	REAL300018650864	1	41	-1.0	-52.96	368.49	6.98	-45.98
COC1=CC2=CC=CC=C2C=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650865	0	43	0.0	-84.67	383.09	11.17	-73.50
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCCCC34CCCC4)S2)S1	REAL300018650866	0	46	0.0	-77.99	359.06	11.23	-66.76
CCC1CCCC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C1	REAL300018650867	0	42	0.0	-79.07	340.70	10.38	-68.69
CS(=O)(=O)C1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)S1	REAL300018650868	0	36	0.0	-97.47	362.27	6.22	-91.25
CS(=O)(=O)C1=CC=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)S1	REAL300018650868	1	35	-1.0	-59.26	359.11	4.86	-54.40
NC1=C(F)C=CC=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650869	0	35	0.0	-88.80	325.14	7.67	-81.13
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C(C(F)F)C=C3)S2)S1	REAL300018650870	0	36	0.0	-91.35	343.34	10.47	-80.88
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC4=CC(Cl)=CN=C4O3)S2)S1	REAL300018650871	0	35	0.0	-94.47	348.60	7.51	-86.96
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC4=C3CCC4)S2)S1	REAL300018650872	0	40	0.0	-85.12	353.39	11.36	-73.76
CN1C=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C([N+](=O)[O-])=N1	REAL300018650873	0	35	0.0	-97.80	337.35	8.92	-88.88
CN1C=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)C([N+](=O)[O-])=N1	REAL300018650873	1	34	-1.0	-62.28	335.87	7.53	-54.75
O=C([O-])C1=CC2=C(C=C(CNCC3=NC(Cl)=CS3)S2)S1	REAL300018650874	0	28	-1.0	-52.83	307.79	5.74	-47.09
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=NC(Cl)=CS3)S2)S1	REAL300018650874	1	29	0.0	-88.54	310.95	7.10	-81.44
COC1=NSC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650875	0	33	0.0	-92.51	326.49	5.46	-87.05
COC1=NSC(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650875	1	32	-1.0	-52.28	323.34	4.09	-48.19
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=NC=CC4=CC=CC=C43)S2)S1	REAL300018650876	0	38	0.0	-86.79	346.91	9.82	-76.97
COC1=CC=CC(Cl)=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650877	0	37	0.0	-75.14	351.39	9.31	-65.83
COC1=CC=CC(Cl)=C1CNCC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650877	1	36	-1.0	-50.16	348.24	7.94	-42.22
CC1=NC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)N1C1=CC=CC=C1	REAL300018650878	0	43	0.0	-84.23	388.21	11.80	-72.43
CC1=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=NN1C	REAL300018650879	0	36	0.0	-87.85	330.54	7.77	-80.08
CCCN1N=C(C)C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1C	REAL300018650880	0	45	0.0	-88.44	394.37	9.93	-78.51
CCN(CC)C1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1F	REAL300018650881	0	47	0.0	-91.54	408.46	10.59	-80.95
CCOC1CC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C12CCCC2	REAL300018650882	0	47	0.0	-81.76	390.40	10.61	-71.15
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650883	0	44	0.0	-87.23	384.93	12.09	-75.14
CCC([NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1)C1CCC1	REAL300018650884	0	39	0.0	-77.57	324.97	9.62	-67.95
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CC4CCC(C4)C3)S2)S1	REAL300018650885	0	40	0.0	-79.82	325.51	9.72	-70.10
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCCC34CCCC4)S2)S1	REAL300018650886	0	43	0.0	-78.53	346.89	11.00	-67.53
CCCC(C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1)C1=CC=CC=C1	REAL300018650887	0	45	0.0	-83.67	386.22	12.15	-71.52
CC1CC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC(C2=CC=CC=C2)C1	REAL300018650888	0	49	0.0	-83.98	406.16	12.99	-70.99
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CN=C(C4CC4)O3)S2)S1	REAL300018650889	0	36	0.0	-88.85	337.90	6.84	-82.01
O=C([O-])C1=CC2=C(C=C(CNCC3=CN=C(C4CC4)O3)S2)S1	REAL300018650889	1	35	-1.0	-53.16	334.74	5.47	-47.69
CC(C)OC1=CC=C(F)C=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650890	0	43	0.0	-82.68	383.49	10.52	-72.16
CC(C)OC1=CC=C(F)C=C1CNCC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650890	1	42	-1.0	-50.54	380.64	9.13	-41.41
CC(C)(C)C1CC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C1	REAL300018650891	0	42	0.0	-80.57	349.85	10.06	-70.51
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=NC4=CC=C(F)C=C4S3)S2)S1	REAL300018650892	0	35	0.0	-89.02	347.26	9.06	-79.96
O=C([O-])C1=CC2=C(C=C(CNCC3=NC4=CC=C(F)C=C4S3)S2)S1	REAL300018650892	1	34	-1.0	-51.78	344.11	7.69	-44.09
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC(F)=CC=C3OC(F)F)S2)S1	REAL300018650893	0	37	0.0	-89.27	353.47	9.25	-80.02
O=C([O-])C1=CC2=C(C=C(CNCC3=CC(F)=CC=C3OC(F)F)S2)S1	REAL300018650893	1	36	-1.0	-52.37	350.61	7.85	-44.52
COC1=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CC2=CC=CC=C21	REAL300018650894	0	43	0.0	-91.25	383.65	11.14	-80.11
CCOC1=CN=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650895	0	39	0.0	-90.70	355.47	7.94	-82.76
CCOC1=CC(F)=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650896	0	40	0.0	-90.30	366.95	9.83	-80.47
COC1=CC=C(C(C)C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1	REAL300018650897	0	43	0.0	-87.26	374.68	10.14	-77.12
CN1N=C(C2CC2)C=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650898	0	40	0.0	-93.89	361.51	9.19	-84.70
CN1N=C(C2CC2)C=C1CNCC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650898	1	39	-1.0	-54.36	358.35	7.83	-46.53
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CC[N@@H+]4CCCC4C3)S2)S1	REAL300018650899	0	43	1.0	-144.09	350.13	9.89	-134.20
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CC[N@H+]4CCCC4C3)S2)S1	REAL300018650899	1	43	1.0	-143.75	350.18	9.90	-133.85
O=C([O-])C1=CC2=C(C=C(CNC3CC[N@@H+]4CCCC4C3)S2)S1	REAL300018650899	1	42	0.0	-70.44	346.66	9.07	-61.37
O=C([O-])C1=CC2=C(C=C(CNC3CC[N@H+]4CCCC4C3)S2)S1	REAL300018650899	1	42	0.0	-72.63	343.45	8.94	-63.69
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCC4(CCCCC4)CC3)S2)S1	REAL300018650900	0	49	0.0	-81.48	376.64	11.40	-70.08
CC([NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1)C(C)C1=CC=CC=C1	REAL300018650901	0	42	0.0	-81.04	359.71	11.20	-69.84
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CC4=C(C3)C3=CC=CC=C3N4)S2)S1	REAL300018650902	0	41	0.0	-91.47	362.60	10.64	-80.83
CC1CN(CC2=CC=CC=C2)CC1[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650903	0	48	0.0	-82.35	401.52	10.13	-72.22
COC1=CC=CC2=C(C[NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)C=CC=C12	REAL300018650904	0	43	0.0	-90.66	378.52	11.02	-79.64
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=NN3CC3CC3)S2)S1	REAL300018650905	0	40	0.0	-90.65	358.70	9.59	-81.06
O=C([O-])C1=CC2=C(C=C(CNCC3=CC=NN3CC3CC3)S2)S1	REAL300018650905	1	39	-1.0	-53.31	360.12	8.18	-45.13
CC(CCC1=CC=CN=C1)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650906	0	41	0.0	-87.02	360.98	9.88	-77.14
CC(C)C1=CC=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650907	0	42	0.0	-84.84	369.40	11.46	-73.38
CN1N=CN=C1CNCC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650908	0	31	-1.0	-54.93	301.30	6.42	-48.51
CN1N=CN=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650908	1	32	0.0	-93.84	305.33	7.80	-86.04
NS(=O)(=O)C1=CC=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)O1	REAL300018650909	0	34	-1.0	-60.03	343.44	1.30	-58.73
NS(=O)(=O)C1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)O1	REAL300018650909	1	35	0.0	-98.69	346.54	2.68	-96.01
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CC=C(C4=CC=C(F)C=C4)CC3)S2)S1	REAL300018650910	0	44	0.0	-87.34	387.99	12.57	-74.77
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCC4(CCOCC4)CC3)S2)S1	REAL300018650911	0	47	0.0	-84.76	368.18	9.06	-75.70
COC1=CN=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1C	REAL300018650912	0	39	0.0	-90.06	347.72	7.70	-82.36
NC1=C(Cl)C=CC=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650913	0	35	0.0	-87.53	334.06	8.15	-79.38
CCC1=CNC(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=N1	REAL300018650914	0	35	-1.0	-54.25	328.80	6.25	-48.00
CCC1=CNC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=N1	REAL300018650914	1	36	0.0	-87.44	331.96	7.60	-79.84
O=C([O-])C1=CC2=C(C=C(C[NH2+]CCC3=CC=C(F)C=C3Cl)S2)S1	REAL300018650915	0	36	0.0	-87.27	350.86	10.80	-76.47
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC4=CN=CC=C4O3)S2)S1	REAL300018650916	0	35	0.0	-92.94	331.79	8.33	-84.61
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C(C(F)(F)F)S3)S2)S1	REAL300018650917	0	33	0.0	-91.53	340.05	9.84	-81.69
CC1=C2C=C(C[NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)NC2=CC=C1	REAL300018650918	0	40	0.0	-91.17	362.02	10.12	-81.05
CCOC1CCC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC1	REAL300018650919	0	43	0.0	-79.81	360.31	9.04	-70.77
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CSC(C(F)(F)F)=C3)S2)S1	REAL300018650920	0	33	0.0	-92.37	339.80	9.68	-82.69
CCCOC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C(C)=C1	REAL300018650921	0	46	0.0	-87.06	396.85	11.19	-75.87
CC1=C(C)NC(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=N1	REAL300018650922	0	35	-1.0	-54.49	327.12	6.04	-48.45
CC1=C(C)NC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=N1	REAL300018650922	1	36	0.0	-87.13	330.28	7.39	-79.74
CC1=CCC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC1	REAL300018650923	0	37	0.0	-80.76	320.91	9.49	-71.27
COC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1OC1CC1	REAL300018650924	0	45	0.0	-94.30	398.96	10.40	-83.90
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCC4(CCCC4)CC3)S2)S1	REAL300018650925	0	46	0.0	-81.13	366.00	11.09	-70.04
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C(C(F)F)N=C3)S2)S1	REAL300018650926	0	35	0.0	-95.18	338.60	8.61	-86.57
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCC4=CC=CC=C4CC3)S2)S1	REAL300018650927	0	43	0.0	-84.55	360.39	11.53	-73.02
O=C([O-])C1=CC2=C(C=C(CNCC3=NC=C(Br)S3)S2)S1	REAL300018650928	0	28	-1.0	-51.09	312.51	6.05	-45.04
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=NC=C(Br)S3)S2)S1	REAL300018650928	1	29	0.0	-87.32	315.66	7.41	-79.91
CCC1(C)CCC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC1	REAL300018650929	0	45	0.0	-80.81	356.26	10.29	-70.52
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCCC4=CC=CC=C4C3)S2)S1	REAL300018650930	0	43	0.0	-83.44	360.47	11.53	-71.91
CN1C=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C(C(F)F)=N1	REAL300018650931	0	36	0.0	-87.98	339.41	8.20	-79.78
CN1C=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)C(C(F)F)=N1	REAL300018650931	1	35	-1.0	-56.96	339.29	7.09	-49.87
CC([NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1)C1CCCCCC1	REAL300018650932	0	45	0.0	-79.87	352.31	10.65	-69.22
CC([NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018650933	0	45	0.0	-81.02	394.62	11.91	-69.11
CC(NCC1=CC2=C(C=C(C(=O)[O-])S2)S1)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018650933	1	44	-1.0	-53.68	393.87	10.69	-42.99
CCC1(CC)CCC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC1	REAL300018650934	0	48	0.0	-81.04	370.83	10.80	-70.24
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC4=C3CCOC4)S2)S1	REAL300018650935	0	41	0.0	-88.07	356.01	9.50	-78.57
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3CC3C3=CC=C(F)C=C3)S2)S1	REAL300018650936	0	40	0.0	-89.45	364.77	11.73	-77.72
CC(CC1=COC2=CC=CC=C12)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650937	0	42	0.0	-83.32	372.83	11.23	-72.09
NS(=O)(=O)C1=CC=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650938	0	38	0.0	-97.95	363.41	4.48	-93.47
NS(=O)(=O)C1=CC=CC(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650938	1	37	-1.0	-58.92	360.20	3.13	-55.79
CCCN1N=CC=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650939	0	39	0.0	-91.29	348.39	8.83	-82.46
CCCN1N=CC=C1CNCC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650939	1	38	-1.0	-53.00	345.25	7.45	-45.55
CC1=CC=C2C=C(C[NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)NC2=C1	REAL300018650940	0	40	0.0	-90.78	362.44	10.14	-80.64
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=C4CCCN4N=C3)S2)S1	REAL300018650941	0	37	0.0	-88.58	335.66	8.14	-80.44
O=C([O-])C1=CC2=C(C=C(CNCC3=NN4CCCC4=C3)S2)S1	REAL300018650942	0	36	-1.0	-55.09	332.56	6.68	-48.41
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=NN4CCCC4=C3)S2)S1	REAL300018650942	1	37	0.0	-83.49	335.71	8.05	-75.44
O=C([O-])C1=CC2=C(C=C(CNCC3=NC=C(C(F)(F)F)S3)S2)S1	REAL300018650943	0	31	-1.0	-51.94	331.66	6.49	-45.45
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=NC=C(C(F)(F)F)S3)S2)S1	REAL300018650943	1	32	0.0	-90.66	334.53	7.85	-82.81
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC(F)=C3OC(F)F)S2)S1	REAL300018650944	0	37	0.0	-88.16	353.40	9.27	-78.89
O=C([O-])C1=CC2=C(C=C(CNCC3=CC=CC(F)=C3OC(F)F)S2)S1	REAL300018650944	1	36	-1.0	-53.23	350.42	7.88	-45.35
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650945	0	41	0.0	-98.78	368.43	11.19	-87.59
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCCCC(C4=CC=CC=C4)C3)S2)S1	REAL300018650946	0	49	0.0	-83.25	397.51	12.80	-70.45
CC(C)C1CCC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C1	REAL300018650947	0	42	0.0	-80.17	351.04	10.33	-69.84
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC4=CC=CN=C4O3)S2)S1	REAL300018650948	0	35	0.0	-93.25	331.83	7.01	-86.24
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCCC3C3=CC=C(Cl)C=C3)S2)S1	REAL300018650949	0	43	0.0	-84.35	384.21	12.35	-72.00
CC1=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CC=C1N1C=NC=N1	REAL300018650950	0	42	0.0	-97.08	378.11	12.99	-84.09
CC1CCCC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC1	REAL300018650951	0	42	0.0	-79.53	339.80	9.93	-69.60
CCC1CCCC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC1	REAL300018650952	0	45	0.0	-79.51	357.69	10.57	-68.94
CC1(C)CCCC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC1	REAL300018650953	0	45	0.0	-81.35	348.93	10.11	-71.24
CC(C)(C)C1CCCC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC1	REAL300018650954	0	51	0.0	-80.77	388.53	11.41	-69.36
CC1CC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CCN1C	REAL300018650955	0	41	0.0	-80.61	340.91	6.98	-73.63
CC1CC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC[N@@H+]1C	REAL300018650955	1	42	1.0	-142.34	336.78	8.93	-133.41
CC1CC([NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC[N@H+]1C	REAL300018650955	1	42	1.0	-142.29	333.03	8.75	-133.54
CC1CC(NCC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC[N@@H+]1C	REAL300018650955	1	41	0.0	-75.24	342.45	8.10	-67.14
CC1CC(NCC2=CC3=C(C=C(C(=O)[O-])S3)S2)CC[N@H+]1C	REAL300018650955	1	41	0.0	-75.79	335.17	7.69	-68.10
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC4=CC(F)=CC=C4O3)S2)S1	REAL300018650956	0	36	0.0	-91.99	343.48	10.13	-81.86
CC([NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1)C1CCCO1	REAL300018650957	0	37	0.0	-77.36	318.75	7.34	-70.02
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C(OCC(F)F)C=C3)S2)S1	REAL300018650958	0	40	0.0	-93.02	373.55	10.08	-82.94
COCC1=CC=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650959	0	40	0.0	-86.95	364.24	9.26	-77.69
CN(C)CC1=NC(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CS1	REAL300018650960	0	39	-1.0	-51.06	367.24	4.66	-46.40
CN(C)CC1=NC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=CS1	REAL300018650960	1	40	0.0	-82.78	371.74	6.22	-76.56
CC1=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C(OC(F)F)C=C1C	REAL300018650961	0	43	0.0	-85.81	385.41	10.38	-75.43
CC1=CC=C(CC[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1	REAL300018650962	0	39	0.0	-84.82	352.09	11.00	-73.82
CCCCC(C)C(C)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650963	0	44	0.0	-78.03	362.61	10.56	-67.47
COC1=CC(C)=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=C1OC	REAL300018650964	0	44	0.0	-91.63	383.27	9.28	-82.35
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC=C3C3CC3)S2)S1	REAL300018650965	0	40	0.0	-84.13	352.17	11.54	-72.59
O=C([O-])C1=CC2=C(C=C(C[NH2+]CCC3=CC=C(F)C=C3F)S2)S1	REAL300018650966	0	36	0.0	-87.96	342.56	10.42	-77.54
CC1=CC(C)=CC(CC[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650967	0	42	0.0	-85.05	373.50	11.64	-73.41
COC1=CC=C(N2C=C(C[NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)C=N2)C=C1	REAL300018650968	0	44	0.0	-94.19	397.50	10.05	-84.14
CC(CCC1=CSC=C1)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650969	0	39	0.0	-83.42	356.13	10.60	-72.82
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CNN=C3C3=CSC=C3)S2)S1	REAL300018650970	0	37	0.0	-89.02	356.12	8.39	-80.63
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC(C4=CC=CC=N4)=NN3)S2)S1	REAL300018650971	0	39	0.0	-94.50	365.37	7.78	-86.72
CC(CC1=CN(C)N=C1)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650972	0	39	0.0	-81.69	347.28	8.60	-73.09
CN1N=CC2=CC(C[NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)=CN=C21	REAL300018650973	0	38	0.0	-99.02	353.49	8.67	-90.35
CC(CCC1=CC=C(F)C=C1F)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650974	0	42	0.0	-85.25	378.01	11.78	-73.47
COCC(CC1CCOCC1)[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650975	0	47	0.0	-82.79	387.62	7.89	-74.90
CN1C=C(CCC[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C=N1	REAL300018650976	0	39	0.0	-89.41	355.00	8.88	-80.53
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCCC3C3=CC=CC=C3Cl)S2)S1	REAL300018650977	0	43	0.0	-79.55	381.01	12.24	-67.31
CC1CCC2=C(C1)SC(C[NH2+]CC1=CC3=C(C=C(C(=O)[O-])S3)S1)=N2	REAL300018650978	0	42	0.0	-83.60	378.50	9.89	-73.71
CC1CCC2=C(C1)SC(CNCC1=CC3=C(C=C(C(=O)[O-])S3)S1)=N2	REAL300018650978	1	41	-1.0	-50.74	375.34	8.53	-42.21
CCC1=CN=C(CNCC2=CC3=C(C=C(C(=O)[O-])S3)S2)S1	REAL300018650979	0	34	-1.0	-50.35	334.21	6.89	-43.46
CCC1=CN=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)S1	REAL300018650979	1	35	0.0	-83.57	337.37	8.26	-75.31
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=C(F)N=C3)S2)S1	REAL300018650980	0	32	0.0	-96.94	310.44	7.69	-89.25
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC=CC=C3N3CCCCC3)S2)S1	REAL300018650981	0	48	0.0	-80.34	402.99	11.60	-68.74
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CC1(C)CC2(CC([NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)C2)CO1	REAL300018650983	0	44	0.0	-84.88	373.25	9.10	-75.78
CC1CC2(CC([NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)C2)CO1	REAL300018650984	0	41	0.0	-85.19	352.31	8.40	-76.79
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCOC4=CC=CC=C4C3)S2)S1	REAL300018650985	0	41	0.0	-84.95	353.79	9.78	-75.17
O=C([O-])C1=CC2=C(C=C(C[NH2+]C3CCCC4=C(C=CS4)C3)S2)S1	REAL300018650986	0	40	0.0	-84.08	353.07	10.73	-73.35
CN1C=NC2=CC=CC(C[NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)=C21	REAL300018650987	0	39	0.0	-94.06	347.60	10.80	-83.26
COC1=CC=C(C)C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650988	0	40	0.0	-85.11	353.50	9.45	-75.66
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CC1(C2=CC(CNCC3=CC4=C(C=C(C(=O)[O-])S4)S3)=NO2)CC1	REAL300018650990	0	38	-1.0	-52.34	353.61	8.32	-44.02
CC1(C2=CC(C[NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)=NO2)CC1	REAL300018650990	1	39	0.0	-85.19	356.76	9.69	-75.50
CCC1=CC=CC=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650991	0	39	0.0	-83.52	342.74	10.82	-72.70
CC1=CC(F)=CC(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)=C1	REAL300018650992	0	36	0.0	-89.57	337.00	10.27	-79.30
CC1=CC=C(C[NH2+]CC2=CC3=C(C=C(C(=O)[O-])S3)S2)C(C)=C1C	REAL300018650993	0	42	0.0	-83.57	358.73	11.26	-72.31
CC(C)(C)C1=CC=CC=C1C[NH2+]CC1=CC2=C(C=C(C(=O)[O-])S2)S1	REAL300018650994	0	45	0.0	-78.52	363.51	11.89	-66.63
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CN=C4CCCCCN34)S2)S1	REAL300018650995	0	43	0.0	-91.00	365.25	9.93	-81.07
COC1=CC=C2SC(C[NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)=CC2=C1	REAL300018650996	0	40	0.0	-88.69	376.11	10.37	-78.32
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CON=C3C3CC3)S2)S1	REAL300018650997	0	36	0.0	-93.49	337.32	9.15	-84.34
O=C([O-])C1=CC2=C(C=C(CNCC3=CON=C3C3CC3)S2)S1	REAL300018650997	1	35	-1.0	-52.63	334.30	7.77	-44.86
O=C([O-])C1=CC2=C(C=C(C[NH2+]CC3=CC(C4=CC=CC=C4)=NO3)S2)S1	REAL300018650998	0	39	0.0	-96.33	364.15	10.70	-85.63
O=C([O-])C1=CC2=C(C=C(CNCC3=CC(C4=CC=CC=C4)=NO3)S2)S1	REAL300018650998	1	38	-1.0	-55.04	360.99	9.32	-45.72
CCN1CCC2=CC(C[NH2+]CC3=CC4=C(C=C(C(=O)[O-])S4)S3)=CC=C21	REAL300018650999	0	45	0.0	-87.21	388.49	10.16	-77.05
CC1(C)CC2(CO1)CCC([NH2+]CC1=CC3=C(C=C(C(=O)[O-])S3)S1)CC2	REAL300018651000	0	50	0.0	-84.44	396.58	9.87	-74.57
CC1=CC=C(CNC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)C=C1F	REAL300018654523	0	42	-1.0	-49.42	343.93	10.74	-38.68
CC1(C)CCCCC1NC1=CC=CC(C2(C(=O)[O-])CCC2)=C1	REAL300018654524	0	48	-1.0	-48.25	347.35	10.73	-37.52
O=C([O-])C1(C2=CC=CC(NCC3=CC(Cl)=CC=C3[N+](=O)[O-])=C2)CCC1	REAL300018654526	0	41	-1.0	-56.09	355.65	11.22	-44.87
CC(C)=CCCC(C)NC1=CC=CC(C2(C(=O)[O-])CCC2)=C1	REAL300018654527	0	48	-1.0	-49.48	371.16	11.40	-38.08
CC1(C)CC(NC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)CC(C)(C)C1	REAL300018654528	0	54	-1.0	-48.54	390.09	11.56	-36.98
CC(CCC1=CNC2=CC=CC=C12)NC1=CC=CC(C2(C(=O)[O-])CCC2)=C1	REAL300018654529	0	52	-1.0	-51.88	410.48	12.46	-39.42
COC1=CC=C(CNC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)C(Cl)=C1OC	REAL300018654530	0	47	-1.0	-54.60	393.57	9.78	-44.82
O=C([O-])C1(C2=CC=CC(NCC3=CC=C(C4=CC=CS4)C=C3)=C2)CCC1	REAL300018654531	0	46	-1.0	-51.03	384.57	12.65	-38.38
O=C([O-])C1(C2=CC=CC(NCC3=CC4=CC=CC=C4S3)=C2)CCC1	REAL300018654532	0	42	-1.0	-51.95	354.98	11.58	-40.37
CC(C)OC1=CC=C(CNC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)C=C1	REAL300018654533	0	49	-1.0	-50.41	386.37	10.88	-39.53
CCCCCCCOC1=CC=C(CNC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)C=C1	REAL300018654534	0	61	-1.0	-49.64	476.05	14.18	-35.46
CC(CNC1=CC=CC(C2(C(=O)[O-])CCC2)=C1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018654535	0	60	-1.0	-50.05	451.59	14.45	-35.60
CC1=CC(CNC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)=CC=C1F	REAL300018654536	0	42	-1.0	-49.26	343.93	10.73	-38.53
CC1CCC(C)C(NC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)C1	REAL300018654537	0	48	-1.0	-49.66	353.91	11.29	-38.37
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CC1CC(C)CC(NC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)C1	REAL300018654541	0	48	-1.0	-48.19	359.75	10.82	-37.37
CC(C)CC1=CC=C(CNC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)C=C1	REAL300018654542	0	51	-1.0	-49.28	398.35	12.72	-36.56
CC1=CC=C(C2=CC=CC(CNC3=CC=CC(C4(C(=O)[O-])CCC4)=C3)=C2)C=C1	REAL300018654543	0	52	-1.0	-51.11	412.82	14.11	-37.00
CC1=CC(CNC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)=CC(C)=C1	REAL300018654544	0	45	-1.0	-49.92	360.40	11.37	-38.55
COC1=CC=C(Br)C(CNC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)=C1	REAL300018654545	0	43	-1.0	-51.88	365.31	9.91	-41.97
COC1=CC=C(CNC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)C=C1[N+](=O)[O-]	REAL300018654546	0	45	-1.0	-58.60	372.73	10.77	-47.83
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CC1=CC=CC(C)=C1CNC1=CC=CC(C2(C(=O)[O-])CCC2)=C1	REAL300018654548	0	45	-1.0	-49.30	351.83	11.07	-38.23
CC1=CC=CC=C1C1=CC=CC(CNC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)=C1	REAL300018654549	0	52	-1.0	-51.68	413.27	14.11	-37.57
O=C([O-])C1(C2=CC=CC(NCC3=CC=CC(OC(F)F)=C3)=C2)CCC1	REAL300018654550	0	43	-1.0	-52.41	356.46	9.61	-42.80
CCOC1=CC=C(CNC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)C=C1OCC	REAL300018654551	0	53	-1.0	-52.82	419.66	11.07	-41.75
CC(C)C1CCC(NC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)CC1	REAL300018654552	0	51	-1.0	-48.59	373.98	11.34	-37.25
O=C([O-])C1(C2=CC=CC(NCC3=CC=C(Cl)C(C(F)(F)F)=C3)=C2)CCC1	REAL300018654553	0	42	-1.0	-50.98	369.11	11.44	-39.54
O=C([O-])C1(C2=CC=CC(NCC3=CC=C(F)C=C3Br)=C2)CCC1	REAL300018654554	0	39	-1.0	-49.14	342.45	10.61	-38.53
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O=C([O-])C1(C2=CC=CC(NCC3=CC=NC4=CC=CC=C34)=C2)CCC1	REAL300018654556	0	44	-1.0	-52.19	355.37	10.26	-41.93
O=C([O-])C1(C2=CC=CC(NCC3=CC=CC(OC(F)(F)F)=C3)=C2)CCC1	REAL300018654557	0	43	-1.0	-50.09	363.21	9.83	-40.26
CS(=O)(=O)C1=CC=C(CNC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)C=C1	REAL300018654558	0	45	-1.0	-58.81	377.90	7.56	-51.25
COC1=CC=CC=C1C1=CC=C(CNC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)C=C1	REAL300018654559	0	53	-1.0	-52.27	425.45	13.10	-39.17
CC(CCOCC1=CC=CC=C1)NC1=CC=CC(C2(C(=O)[O-])CCC2)=C1	REAL300018654560	0	52	-1.0	-51.38	412.89	11.70	-39.68
O=C([O-])C1(C2=CC=CC(NC3CC(C4=CC=C(Cl)C=C4)C3)=C2)CCC1	REAL300018654561	0	46	-1.0	-49.53	376.98	12.46	-37.07
O=C([O-])C1(C2=CC=CC(NCC3=CC=C(C4=CC=C(Cl)C=C4)C=C3)=C2)CCC1	REAL300018654562	0	49	-1.0	-50.17	408.15	13.97	-36.20
O=C([O-])C1(C2=CC=CC(NCC3=CC=CC(C4=CC=C(Cl)C=C4)=C3)=C2)CCC1	REAL300018654563	0	49	-1.0	-50.20	408.16	13.96	-36.24
CC(C)CCCC(C)NC1=CC=CC(C2(C(=O)[O-])CCC2)=C1	REAL300018654564	0	50	-1.0	-49.60	379.52	11.47	-38.13
COC1=CC=C(CNC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)C2=CC=CC=C12	REAL300018654565	0	49	-1.0	-52.19	388.39	11.49	-40.70
CCC1=CC=C(CNC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)S1	REAL300018654566	0	42	-1.0	-49.18	350.81	10.70	-38.48
CN1C2=CC=CC=C2N=C1CNC1=CC=CC(C2(C(=O)[O-])CCC2)=C1	REAL300018654567	0	45	-1.0	-54.41	364.00	10.38	-44.03
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O=C([O-])C1(C2=CC=CC(NCC3=CC=CC=C3OCC3=CC=NC=C3)=C2)CCC1	REAL300018654570	0	52	-1.0	-53.18	422.29	11.59	-41.59
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O=C([O-])C1(C2=CC=CC(NCC3=CC=C(N4CCCC4)N=C3)=C2)CCC1	REAL300018654572	0	50	-1.0	-51.84	391.14	9.94	-41.90
O=C([O-])C1(C2=CC=CC(NCC3=CC=C(N4CCCC4)[NH+]=C3)=C2)CCC1	REAL300018654572	1	51	0.0	-63.72	394.01	10.09	-53.63
CS(=O)(=O)NC1=CC=CC(CNC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)=C1	REAL300018654573	0	47	-1.0	-56.19	394.49	6.65	-49.54
O=C([O-])C1(C2=CC=CC(NCC3=C4C=CNC4=CC=C3)=C2)CCC1	REAL300018654574	0	43	-1.0	-52.98	348.38	10.05	-42.93
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CC(CC1=CC=CS1)NC1=CC=CC(C2(C(=O)[O-])CCC2)=C1	REAL300018654576	0	42	-1.0	-50.19	347.70	10.66	-39.53
O=C([O-])C1(C2=CC=CC(NCC3=CC=CC4=C3OC(F)(F)O4)=C2)CCC1	REAL300018654577	0	42	-1.0	-52.92	357.18	9.14	-43.78
CC1=CC(F)=CC=C1CNC1=CC=CC(C2(C(=O)[O-])CCC2)=C1	REAL300018654578	0	42	-1.0	-48.98	340.74	10.81	-38.17
CC1(C)CCC2=CC(CNC3=CC=CC(C4(C(=O)[O-])CCC4)=C3)=CC=C2O1	REAL300018654579	0	53	-1.0	-51.66	407.84	11.86	-39.80
CC(CC(C)(C)C1=CC=CC=C1)NC1=CC=CC(C2(C(=O)[O-])CCC2)=C1	REAL300018654580	0	54	-1.0	-50.30	399.82	13.54	-36.76
CN(C)C1=CC=CC=C1CNC1=CC=CC(C2(C(=O)[O-])CCC2)=C1	REAL300018654581	0	47	-1.0	-50.15	370.69	9.87	-40.28
O=C([O-])C1(C2=CC=CC(NCC3=CC=CC(C4=CC=CN=C4)=C3)=C2)CCC1	REAL300018654582	0	48	-1.0	-52.62	386.44	11.67	-40.95
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C[NH+]1CCN(C2=CC=C(CNC3=CC=CC(C4(C(=O)[O-])CCC4)=C3)C=C2)CC1	REAL300018654584	0	57	0.0	-75.60	429.32	11.12	-64.48
CN1CCN(C2=CC=C(CNC3=CC=CC(C4(C(=O)[O-])CCC4)=C3)C=C2)CC1	REAL300018654584	1	56	-1.0	-50.28	426.42	8.74	-41.54
CC1=NN(C)C(N2CCOCC2)=C1CNC1=CC=CC(C2(C(=O)[O-])CCC2)=C1	REAL300018654585	0	55	-1.0	-52.03	420.44	7.54	-44.49
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CC(C)(C)N1C=C(CNC2=CC=CC(C3(C(=O)[O-])CCC3)=C2)C=N1	REAL300018654593	0	48	-1.0	-52.94	379.96	9.84	-43.10
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CC(NCC1=CC=C(C2=CC=CS2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664051	0	38	-1.0	-55.55	350.34	7.87	-47.68
CC([NH2+]CC1=CC=C(C2=CC=CS2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664051	1	39	0.0	-75.47	350.81	9.02	-66.45
CC([NH2+]CC1=CC2=CC=CC=C2S1)C1=NC(C(=O)[O-])=CS1	REAL300018664052	0	35	0.0	-74.03	320.84	7.94	-66.09
CC(NCC1=CC2=CC=CC=C2S1)C1=NC(C(=O)[O-])=CS1	REAL300018664052	1	34	-1.0	-56.35	320.38	6.79	-49.56
CC(C)OC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664053	0	41	-1.0	-54.47	352.26	6.10	-48.37
CC(C)OC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664053	1	42	0.0	-73.90	352.71	7.25	-66.65
CCCCCCCOC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664054	0	53	-1.0	-54.66	441.82	9.40	-45.26
CCCCCCCOC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664054	1	54	0.0	-73.64	442.29	10.55	-63.09
CC(C[NH2+]C(C)C1=NC(C(=O)[O-])=CS1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018664055	0	53	0.0	-72.29	416.37	10.75	-61.54
CC([NH2+]CC1=C2NC=CC2=CC=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664056	0	36	0.0	-73.24	314.81	6.40	-66.84
CC(NCC1=C2NC=CC2=CC=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664056	1	35	-1.0	-55.94	314.35	5.24	-50.70
CC(NCC1=CSC([N+](=O)[O-])=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664057	0	30	-1.0	-56.54	302.75	5.02	-51.52
CC(C)CC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664058	0	43	-1.0	-53.42	364.12	7.93	-45.49
CC(C)CC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664058	1	44	0.0	-71.23	364.64	9.09	-62.14
CC1=CC=C(C2=CC=CC(CNC(C)C3=NC(C(=O)[O-])=CS3)=C2)C=C1	REAL300018664059	0	44	-1.0	-52.45	378.32	9.30	-43.15
CC1=CC=C(C2=CC=CC(C[NH2+]C(C)C3=NC(C(=O)[O-])=CS3)=C2)C=C1	REAL300018664059	1	45	0.0	-74.55	379.06	10.49	-64.06
COC1=CC=C(Br)C(CNC(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664060	0	35	-1.0	-55.79	330.70	5.13	-50.66
COC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1[N+](=O)[O-]	REAL300018664061	0	37	-1.0	-61.44	338.22	5.96	-55.48
CC(NCC1=CC(Cl)=CC(Cl)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664062	0	31	-1.0	-50.55	316.14	6.23	-44.32
CC([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664062	1	32	0.0	-76.91	316.90	7.41	-69.50
CC1=CC=CC=C1C1=CC=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664063	0	44	-1.0	-56.21	379.05	9.33	-46.88
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664063	1	45	0.0	-74.23	379.50	10.48	-63.75
CC(NCC1=CC=CC(OC(F)F)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664064	0	35	-1.0	-53.78	321.95	4.80	-48.98
CC([NH2+]CC1=CC=CC(OC(F)F)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664064	1	36	0.0	-76.98	322.69	5.98	-71.00
CCOC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1OCC	REAL300018664065	0	45	-1.0	-54.14	385.15	6.26	-47.88
CCOC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1OCC	REAL300018664065	1	46	0.0	-78.06	385.89	7.44	-70.62
CC(NCC1=CC=C(Cl)C(C(F)(F)F)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664066	0	34	-1.0	-51.47	334.59	6.63	-44.84
CC([NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664066	1	35	0.0	-83.16	335.33	7.81	-75.35
CC(NCC1=CC=C(F)C=C1Br)C1=NC(C(=O)[O-])=CS1	REAL300018664067	0	31	-1.0	-56.08	307.64	5.91	-50.17
CC(NCC1=CC=C2OC(F)(F)OC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664068	0	34	-1.0	-54.49	322.33	4.29	-50.20
CC([NH2+]CC1=CC=C2OC(F)(F)OC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664068	1	35	0.0	-82.63	323.03	5.51	-77.12
CC([NH2+]CC1=CC=NC2=CC=CC=C12)C1=NC(C(=O)[O-])=CS1	REAL300018664069	0	37	0.0	-78.63	319.88	6.67	-71.96
CC(NCC1=CC=NC2=CC=CC=C12)C1=NC(C(=O)[O-])=CS1	REAL300018664069	1	36	-1.0	-56.15	319.68	5.50	-50.65
CC(NCC1=CC=CC(OC(F)(F)F)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664070	0	35	-1.0	-50.81	328.70	5.01	-45.80
CC([NH2+]CC1=CC=CC(OC(F)(F)F)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664070	1	36	0.0	-77.46	329.44	6.20	-71.26
CC(NCC1=CC=C(S(C)(=O)=O)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664071	0	37	-1.0	-59.85	343.40	2.74	-57.11
CC([NH2+]CC1=CC=C(S(C)(=O)=O)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664071	1	38	0.0	-84.31	344.13	3.93	-80.38
COC1=CC=CC=C1C1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664072	0	45	-1.0	-56.28	391.19	8.31	-47.97
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664072	1	46	0.0	-74.49	391.65	9.47	-65.02
CC(CCOCC1=CC=CC=C1)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664073	0	45	0.0	-71.44	371.86	7.59	-63.85
CC([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=NC(C(=O)[O-])=CS1	REAL300018664074	0	39	0.0	-75.76	340.80	8.53	-67.23
CC(NCC1=CC=C(C2=CC=C(Cl)C=C2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664075	0	41	-1.0	-54.79	373.91	9.18	-45.61
CC([NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664075	1	42	0.0	-75.73	374.38	10.34	-65.39
CC(NCC1=CC=CC(C2=CC=C(Cl)C=C2)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664076	0	41	-1.0	-52.11	373.65	9.15	-42.96
CC([NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664076	1	42	0.0	-76.35	374.38	10.33	-66.02
CC(NCC1=CC=C(C2=CC=CC(C(F)(F)F)=C2)O1)C1=NC(C(=O)[O-])=CS1	REAL300018664077	0	41	-1.0	-55.42	382.26	8.14	-47.28
CC(NCC1=NC2=CC=CC=C2N1C)C1=NC(C(=O)[O-])=CS1	REAL300018664078	0	37	-1.0	-62.68	329.40	5.60	-57.08
CC(NCC1=CC=C2OCCC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664079	0	36	-1.0	-52.92	318.57	5.06	-47.86
CC([NH2+]CC1=CC=C2OCCC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664079	1	37	0.0	-75.85	319.32	6.25	-69.60
CC(NCC1=CSC(Br)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664080	0	28	-1.0	-54.04	294.64	4.92	-49.12
CC([NH2+]CC1=CSC(Br)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664080	1	29	0.0	-75.48	295.09	6.08	-69.40
COC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1OCC1=CC=CN=C1	REAL300018664081	0	48	-1.0	-56.99	418.05	6.61	-50.38
COC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1OCC1=CC=CN=C1	REAL300018664081	1	49	0.0	-82.58	418.79	7.79	-74.79
CC(NCC1=CC=C(N2CCCC2)N=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664082	0	42	-1.0	-54.99	356.90	5.16	-49.83
CC([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664082	1	43	0.0	-75.84	357.35	6.32	-69.52
CC(NCC1=CC=CC(NS(C)(=O)=O)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664083	0	39	-1.0	-58.26	356.29	1.93	-56.33
CC([NH2+]CC1=CC=CC(NS(C)(=O)=O)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664083	1	40	0.0	-85.07	357.03	3.11	-81.96
CC([NH2+]CC1=C2C=CNC2=CC=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664084	0	36	0.0	-70.15	314.63	6.42	-63.73
CC(NCC1=C2C=CNC2=CC=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664084	1	35	-1.0	-56.24	314.17	5.27	-50.97
CC(NCC1=CC=C2C=CNC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664085	0	35	-1.0	-53.85	314.05	5.25	-48.60
CC([NH2+]CC1=CC=C2C=CNC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664085	1	36	0.0	-74.32	314.79	6.44	-67.88
CC(NCC1=CC=CC2=C1OC(F)(F)O2)C1=NC(C(=O)[O-])=CS1	REAL300018664086	0	34	-1.0	-53.51	322.56	4.33	-49.18
CC(NCC1=CC=C2OC(C)(C)CCC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664087	0	45	-1.0	-53.39	373.33	7.04	-46.35
CC([NH2+]CC1=CC=C2OC(C)(C)CCC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664087	1	46	0.0	-74.97	374.06	8.23	-66.74
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664088	0	47	0.0	-72.46	360.71	8.78	-63.68
CC(NCC1=CC=CC(C2=CC=CN=C2)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664089	0	40	-1.0	-56.21	351.93	6.86	-49.35
CC([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664089	1	41	0.0	-77.39	352.67	8.04	-69.35
CC(NCC1=CC=CC(C2=CC=NC=C2)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664090	0	40	-1.0	-53.73	352.12	6.87	-46.86
CC([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664090	1	41	0.0	-78.36	352.86	8.06	-70.30
CC(NCC1=CC=C(N2CC[NH+](C)CC2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664091	0	49	0.0	-80.96	395.10	6.34	-74.62
CC([NH2+]CC1=CC=C(N2CC[NH+](C)CC2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664091	1	50	1.0	-111.24	395.56	7.49	-103.75
CC(NCC1=CC=C(OC2=CN=CC=N2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664092	0	40	-1.0	-57.50	364.31	3.74	-53.76
CC([NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664092	1	41	0.0	-79.40	364.85	4.91	-74.49
CC([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664093	0	42	0.0	-77.42	344.43	4.22	-73.20
CC([NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664094	0	47	0.0	-71.23	391.48	7.32	-63.91
CC(NC1CC[NH+](CC2=CC=C(Cl)C=C2)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664094	1	47	0.0	-82.14	395.71	8.72	-73.42
CC([NH2+]C1CCN(CC2=CC=CC=C2Cl)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664095	0	47	0.0	-71.16	390.18	7.27	-63.89
CC(NC1CC[NH+](CC2=CC=CC=C2Cl)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664095	1	47	0.0	-66.55	392.38	8.64	-57.91
CC([NH2+]C1CCN(CC2=CC=CC=N2)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664096	0	46	0.0	-73.53	371.06	5.14	-68.39
CC(NC1CC[NH+](CC2=CC=CC=N2)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664096	1	46	0.0	-72.76	374.03	6.71	-66.05
CC(NCC1=CN(C2=CC=C(F)C=C2)N=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664097	0	38	-1.0	-55.19	347.92	6.50	-48.69
CC(NCC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664098	0	38	-1.0	-54.82	358.24	6.95	-47.87
CC(NCC1=CN(C(C)(C)C)N=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664099	0	40	-1.0	-53.05	345.49	5.01	-48.04
CC1=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=CC(C)=C1OCC1=CC=CC=N1	REAL300018664100	0	50	-1.0	-54.19	428.52	8.31	-45.88
CC1=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=CC(C)=C1OCC1=CC=CC=N1	REAL300018664100	1	51	0.0	-76.93	431.55	9.61	-67.32
CC(NCC1=CC=C(OCC(F)(F)F)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664101	0	38	-1.0	-56.84	353.91	5.94	-50.90
CC([NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664101	1	39	0.0	-78.41	354.37	7.09	-71.32
CC(NCC1=CC=C(OCC[NH+]2CCCC2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664102	0	51	0.0	-79.87	414.77	8.22	-71.65
CC([NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664102	1	52	1.0	-110.44	416.95	9.18	-101.26
CC([NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1)C1=NC(C(=O)[O-])=CS1	REAL300018664103	0	39	0.0	-75.23	368.02	9.68	-65.55
CC(NCC1=CC=C(C2=CC=CC(Cl)=C2)S1)C1=NC(C(=O)[O-])=CS1	REAL300018664103	1	38	-1.0	-57.38	367.56	8.53	-48.85
COC1=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=CC=C1OCC(F)(F)F	REAL300018664104	0	42	-1.0	-55.26	382.87	5.80	-49.46
COC1=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=CC=C1OCC(F)(F)F	REAL300018664104	1	43	0.0	-82.25	383.61	6.98	-75.27
CC(NCC1=CN=C(N2CCCC2)N=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664105	0	41	-1.0	-57.20	352.01	5.13	-52.07
CC(NCC1=CC=C(OCC2=CC=NC=C2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664106	0	44	-1.0	-57.70	389.13	6.77	-50.93
CC([NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664106	1	45	0.0	-78.52	389.59	7.92	-70.60
CC(NCC1=CC=CC(OCC2=CC=CC=N2)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664107	0	44	-1.0	-55.32	386.74	6.81	-48.51
CC([NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664107	1	45	0.0	-76.26	387.48	7.99	-68.27
CC(NCC1=CC=C(OCC[NH+](C)C)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664108	0	47	0.0	-80.38	391.22	6.92	-73.46
CC([NH2+]CC1=CC=C(OCC[NH+](C)C)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664108	1	48	1.0	-109.99	391.67	8.09	-101.90
CC(NCC1=CC(Br)=C2OCCOC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664109	0	37	-1.0	-57.00	347.83	5.07	-51.93
CC([NH2+]CC1=CC(Br)=C2OCCOC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664109	1	38	0.0	-77.91	348.28	6.23	-71.68
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CC(CCC1=CC=CC(F)=C1)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664142	0	41	0.0	-74.81	346.56	8.58	-66.23
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CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664144	0	44	0.0	-75.46	378.88	9.50	-65.96
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CC([NH2+]CC1=CC=C(C2=CC=CC(F)=C2)S1)C1=NC(C(=O)[O-])=CS1	REAL300018664153	0	39	0.0	-76.27	357.69	9.25	-67.02
CC(NCC1=CC=C(C2=CC=CC(F)=C2)S1)C1=NC(C(=O)[O-])=CS1	REAL300018664153	1	38	-1.0	-58.32	357.24	8.09	-50.23
CC([NH2+]C1CCN(C2=CC=C(F)C=C2F)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664154	0	44	0.0	-76.04	367.77	7.11	-68.93
CC(NCC1=CC2=NC=CN=C2C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664155	0	35	-1.0	-57.23	318.74	3.64	-53.59
CC([NH2+]CC1=CC2=NC=CN=C2C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664155	1	36	0.0	-79.87	319.48	4.81	-75.06
CC(NCC1=CN2C=C(Cl)C=CC2=N1)C1=NC(C(=O)[O-])=CS1	REAL300018664156	0	34	-1.0	-57.01	326.42	6.20	-50.81
CC(NCC1=CN=C(C(C)(C)C)S1)C1=NC(C(=O)[O-])=CS1	REAL300018664157	0	39	-1.0	-51.88	349.54	5.00	-46.88
CC([NH2+]CC1=CN=C(C(C)(C)C)S1)C1=NC(C(=O)[O-])=CS1	REAL300018664157	1	40	0.0	-72.44	350.28	6.17	-66.27
CC(C)C[NH+]1CCC(NC(C)C2=NC(C(=O)[O-])=CS2)CC1	REAL300018664158	0	46	0.0	-72.94	359.06	6.74	-66.20
CC1=CC=C(C2=CC=C(C[NH2+]C(C)C3=NC(C(=O)[O-])=CS3)S2)C=C1	REAL300018664159	0	42	0.0	-73.51	372.68	9.85	-63.66
CC1=CC=C(C2=CC=C(CNC(C)C3=NC(C(=O)[O-])=CS3)S2)C=C1	REAL300018664159	1	41	-1.0	-56.23	372.23	8.70	-47.53
COC1=C(Cl)C=C(Cl)C=C1CNC(C)C1=NC(C(=O)[O-])=CS1	REAL300018664160	0	35	-1.0	-52.52	345.43	5.67	-46.85
C#CCOC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664161	0	37	-1.0	-57.08	340.12	6.03	-51.05
C#CCOC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664161	1	38	0.0	-76.37	340.58	7.18	-69.19
CCC(CCC1=CC=C(Br)C=C1)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664162	0	44	0.0	-71.69	379.11	9.79	-61.90
CC(NCC1=CC=C(OC2=CC(F)=CC(F)=C2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664163	0	42	-1.0	-54.01	386.22	8.31	-45.70
CC([NH2+]CC1=CC=C(OC2=CC(F)=CC(F)=C2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664163	1	43	0.0	-75.75	384.96	9.40	-66.35
CCOC1=C(OC)C=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1OC	REAL300018664164	0	46	-1.0	-55.57	396.44	5.28	-50.29
CCOC1=C(OC)C=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1OC	REAL300018664164	1	47	0.0	-81.56	397.18	6.47	-75.09
CC([NH2+]C1CCN(CC2=CC=NC=C2)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664165	0	46	0.0	-74.28	371.58	5.19	-69.09
CC(NC1CC[NH+](CC2=CC=NC=C2)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664165	1	46	0.0	-83.42	373.98	6.46	-76.96
CC(NC1CC[NH+](C(C)(C)C)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664166	0	46	0.0	-69.61	349.29	6.03	-63.58
COC1=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=CC=C1SC	REAL300018664167	0	39	-1.0	-53.63	351.61	5.57	-48.06
COC1=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=CC=C1SC	REAL300018664167	1	40	0.0	-78.26	352.35	6.75	-71.51
CCC(C)OC1=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=CC=C1OC	REAL300018664168	0	48	-1.0	-53.95	401.98	6.75	-47.20
CCC(C)OC1=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=CC=C1OC	REAL300018664168	1	49	0.0	-77.60	402.72	7.93	-69.67
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CC(NCC1=CC(C2=CC=CC=C2)=NN1)C1=NC(C(=O)[O-])=CS1	REAL300018664173	0	38	-1.0	-56.94	342.38	5.18	-51.76
CC([NH2+]CC1=CC(C2=CC=CC=C2)=NN1)C1=NC(C(=O)[O-])=CS1	REAL300018664173	1	39	0.0	-79.87	342.84	6.33	-73.54
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CC(NCC1=CN(C2=CC=CC=C2)N=N1)C1=NC(C(=O)[O-])=CS1	REAL300018664175	0	37	-1.0	-64.62	335.89	5.08	-59.54
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CC([NH2+]CC1=CN=C(C2=CC=CC=C2)S1)C1=NC(C(=O)[O-])=CS1	REAL300018664179	1	38	0.0	-74.60	348.47	7.43	-67.17
COC1=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=C2OC(C)CC2=C1	REAL300018664180	0	43	-1.0	-54.74	369.26	5.09	-49.65
CC(NCC1=NN(C)C2=CC=CC=C12)C1=NC(C(=O)[O-])=CS1	REAL300018664181	0	37	-1.0	-59.38	332.94	5.16	-54.22
CC(NCC1=NNC2=CC=CC=C21)C1=NC(C(=O)[O-])=CS1	REAL300018664182	0	34	-1.0	-55.15	309.81	3.82	-51.33
CC(NCC1=C2C=CC=CC2=NN1)C1=NC(C(=O)[O-])=CS1	REAL300018664182	1	34	-1.0	-57.63	309.87	3.88	-53.75
CC([NH2+]CC1=C2C=CC=CC2=NN1)C1=NC(C(=O)[O-])=CS1	REAL300018664182	1	35	0.0	-82.43	310.33	5.01	-77.42
CC(NCC1=CC=C(N(C)C)C(F)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664183	0	39	-1.0	-53.93	343.61	4.77	-49.16
CC([NH2+]CC1=CC=C(N(C)C)C(F)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664183	1	40	0.0	-78.86	344.35	5.95	-72.91
CC(NCC1=NC=CN1CC(F)(F)F)C1=NC(C(=O)[O-])=CS1	REAL300018664184	0	34	-1.0	-62.09	320.59	4.74	-57.35
CC(NC1CC[NH+](C2CCCCC2C)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664185	0	53	0.0	-67.30	388.68	8.11	-59.19
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664186	0	47	0.0	-74.88	389.61	9.82	-65.06
CC(NCC1=CSC(C2=CC=C3OCOC3=C2)=N1)C1=NC(C(=O)[O-])=CS1	REAL300018664187	0	40	-1.0	-59.17	373.89	4.71	-54.46
CC(NCC1=CC=C2OC(C)(C)CC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664188	0	42	-1.0	-53.37	360.09	6.47	-46.90
CC([NH2+]CC1=CC=C2OC(C)(C)CC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664188	1	43	0.0	-76.39	360.85	7.65	-68.74
CC(NCC1=COC(C2=CC=CC=C2)=N1)C1=NC(C(=O)[O-])=CS1	REAL300018664189	0	37	-1.0	-55.37	339.64	3.68	-51.69
CC(NCC1=CSC(C2=CC=CS2)=N1)C1=NC(C(=O)[O-])=CS1	REAL300018664190	0	34	-1.0	-56.18	339.20	5.01	-51.17
COC1=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=CC(C(F)(F)F)=C1	REAL300018664191	0	38	-1.0	-52.25	350.95	5.48	-46.77
COC1=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=CC(C(F)(F)F)=C1	REAL300018664191	1	39	0.0	-77.88	351.66	6.70	-71.18
CC(NCC1=CC=C(Br)C=C1Cl)C1=NC(C(=O)[O-])=CS1	REAL300018664192	0	31	-1.0	-55.74	318.69	6.32	-49.42
CC(CSC(C)(C)C)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664193	0	41	0.0	-69.64	336.27	6.75	-62.89
CC(CSC(C)(C)C)NC(C)C1=NC(C(=O)[O-])=CS1	REAL300018664193	1	40	-1.0	-57.98	341.71	6.15	-51.83
CC(NCC1=CN=C(N(C)C)N1C)C1=NC(C(=O)[O-])=CS1	REAL300018664194	0	39	-1.0	-53.07	341.34	4.29	-48.78
CC(NCC1=NC(C2=CC=CC=C2)=CN1)C1=NC(C(=O)[O-])=CS1	REAL300018664195	0	38	-1.0	-63.51	341.91	5.56	-57.95
CC(C)COC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664196	0	44	-1.0	-54.77	375.93	6.97	-47.80
CC(C)COC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664196	1	45	0.0	-73.60	376.40	8.13	-65.47
COCCOC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664197	0	42	-1.0	-57.33	367.96	4.75	-52.58
COCCOC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664197	1	43	0.0	-75.87	368.42	5.90	-69.97
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664198	0	41	0.0	-63.77	355.49	9.52	-54.25
CC(NCC1=CC=C(OC(F)F)C(Cl)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664199	0	35	-1.0	-53.88	337.98	5.34	-48.54
CC([NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664199	1	36	0.0	-79.08	338.72	6.52	-72.56
CC(NCC1=CSC(C2=CC=CC([N+](=O)[O-])=C2)=N1)C1=NC(C(=O)[O-])=CS1	REAL300018664200	0	39	-1.0	-55.37	375.77	6.65	-48.72
CC1=CC(N(C)C)=CC=C1C[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664201	0	43	0.0	-69.60	349.49	7.40	-62.20
CC1=CC(N(C)C)=CC=C1CNC(C)C1=NC(C(=O)[O-])=CS1	REAL300018664201	1	42	-1.0	-55.20	350.48	6.27	-48.93
CC(NCC1=CC=C2CCCC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664202	0	38	-1.0	-51.61	328.19	7.13	-44.48
CC([NH2+]CC1=CC=C2CCCC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664202	1	39	0.0	-71.81	328.97	8.32	-63.49
CC1=CC=CC=C1CC(C)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664203	0	41	0.0	-65.95	334.54	8.16	-57.79
CC1=CC=CC(CC(C)[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664204	0	41	0.0	-72.00	337.22	8.05	-63.95
COC1=CC2=C(C=C1CNC(C)C1=NC(C(=O)[O-])=CS1)OCO2	REAL300018664205	0	38	-1.0	-56.46	337.38	3.24	-53.22
COC1=CC(Cl)=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1OC	REAL300018664206	0	39	-1.0	-57.90	356.08	4.90	-53.00
CC(C)COC1=CC=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664207	0	44	-1.0	-53.45	375.67	6.94	-46.51
CC(C)COC1=CC=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664207	1	45	0.0	-72.99	376.40	8.13	-64.86
CC(NCC1=CC=C(OCCN2CCOCC2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664208	0	51	-1.0	-53.51	422.73	4.09	-49.42
CC([NH2+]CC1=CC=C(OCCN2CCOCC2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664208	1	52	0.0	-75.43	423.46	5.27	-70.16
CC([NH2+]CC1=CC=C(F)C2=CC=CC=C12)C1=NC(C(=O)[O-])=CS1	REAL300018664209	0	38	0.0	-77.87	329.96	8.58	-69.29
CC(NCC1=CC=C(F)C2=CC=CC=C12)C1=NC(C(=O)[O-])=CS1	REAL300018664209	1	37	-1.0	-52.52	331.09	7.37	-45.15
C=CCOC1=C(Cl)C=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1OC	REAL300018664210	0	43	-1.0	-53.11	396.15	6.58	-46.53
C=CCOC1=C(Cl)C=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1OC	REAL300018664210	1	44	0.0	-79.90	396.89	7.78	-72.12
COC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1CN1C=CC=N1	REAL300018664211	0	45	-1.0	-56.98	394.79	6.21	-50.77
COC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1CN1C=CC=N1	REAL300018664211	1	46	0.0	-76.95	395.65	7.38	-69.57
CC(NCC1=CC=CC2=C1OC(C)(C)C2)C1=NC(C(=O)[O-])=CS1	REAL300018664212	0	42	-1.0	-54.06	360.29	6.47	-47.59
CC(NCC1=NC2=C(CCCC2)S1)C1=NC(C(=O)[O-])=CS1	REAL300018664213	0	37	-1.0	-57.21	331.51	4.99	-52.22
CC(NCC1=CC=NC=C1Br)C1=NC(C(=O)[O-])=CS1	REAL300018664214	0	30	-1.0	-56.48	296.62	4.02	-52.46
CC(NCC1=CC(F)=CC(Br)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664215	0	31	-1.0	-53.68	310.70	5.92	-47.76
CC([NH2+]CC1=CC(F)=CC(Br)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664215	1	32	0.0	-77.76	311.13	7.09	-70.67
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664216	0	38	0.0	-76.66	340.31	8.19	-68.47
CC(NCC1=CC=CC(N2C=CC=N2)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664217	0	38	-1.0	-56.83	341.40	6.45	-50.38
CC([NH2+]CC1=CC=CC(N2C=CC=N2)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664217	1	39	0.0	-77.58	341.86	7.60	-69.98
CC(NCC1=CC2=CC=NC=C2C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664218	0	36	-1.0	-57.03	323.99	5.73	-51.30
CC([NH2+]CC1=CC2=CC=NC=C2C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664218	1	37	0.0	-79.78	324.44	6.87	-72.91
CC1=C(Br)SC(CNC(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664219	0	31	-1.0	-54.45	314.49	5.68	-48.77
CC1=C(Br)SC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664219	1	32	0.0	-74.93	314.95	6.84	-68.09
CC(NCC1=CC2=CC(Br)=CC=C2O1)C1=NC(C(=O)[O-])=CS1	REAL300018664220	0	34	-1.0	-56.28	332.16	6.39	-49.89
CC([NH2+]CC1=CC2=CC(Br)=CC=C2O1)C1=NC(C(=O)[O-])=CS1	REAL300018664220	1	35	0.0	-75.59	332.61	7.53	-68.06
CC([NH2+]C1CCN(S(C)(=O)=O)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664221	0	40	0.0	-88.43	338.28	2.21	-86.22
COC1=CC(F)=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664222	0	35	-1.0	-52.31	318.60	4.59	-47.72
COC1=CC(F)=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664222	1	36	0.0	-75.99	319.34	5.78	-70.21
CC(NCC1=CN=C(C(C)(C)C)N=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664223	0	41	-1.0	-55.81	354.61	5.20	-50.61
COC1=CC=CC=C1N1CCC([NH2+]C(C)C2=NC(C(=O)[O-])=CS2)CC1	REAL300018664224	0	48	0.0	-72.68	379.09	6.30	-66.38
CC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C(Cl)=C1	REAL300018664225	0	34	-1.0	-52.10	317.28	6.35	-45.75
CC(NCC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664226	0	33	-1.0	-54.42	323.37	6.26	-48.16
CC([NH2+]CCC1=CC=CC(Cl)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664227	0	35	0.0	-77.22	321.68	7.68	-69.54
CC(NCC1=CC=CC(OCCCC2=CC=CC=C2)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664228	0	51	-1.0	-55.18	436.97	10.05	-45.13
CC([NH2+]CC1=CC=CC(OCCCC2=CC=CC=C2)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664228	1	52	0.0	-74.82	437.70	11.23	-63.59
CC1=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=CC=C1OC1=CC=CN=C1	REAL300018664229	0	44	-1.0	-56.42	388.29	7.12	-49.30
CC1=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=CC=C1OC1=CC=CN=C1	REAL300018664229	1	45	0.0	-76.69	388.74	8.28	-68.41
CC(CC1=CC=C(F)C=C1Br)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664230	0	38	0.0	-76.46	343.80	8.24	-68.22
CC1=CC=C(C2=NC=C(CNC(C)C3=NC(C(=O)[O-])=CS3)S2)C=C1	REAL300018664231	0	40	-1.0	-53.42	369.13	6.92	-46.50
CC1=CC=C(C2=NC=C(C[NH2+]C(C)C3=NC(C(=O)[O-])=CS3)S2)C=C1	REAL300018664231	1	41	0.0	-74.50	369.86	8.10	-66.40
CC(NCC1=CC(Cl)=CC2=CC=CN=C21)C1=NC(C(=O)[O-])=CS1	REAL300018664232	0	36	-1.0	-55.58	339.69	6.26	-49.32
CC([NH2+]CC1=CC(Cl)=CC2=CC=CN=C21)C1=NC(C(=O)[O-])=CS1	REAL300018664232	1	37	0.0	-67.30	339.97	7.43	-59.87
CC(NCC1=C(Cl)C=CC2=CC=CN=C21)C1=NC(C(=O)[O-])=CS1	REAL300018664233	0	36	-1.0	-57.77	336.74	6.17	-51.60
CC(NCC1=CC=C(S(C)=O)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664234	0	36	-1.0	-67.92	335.19	3.84	-64.08
CC([NH2+]CC1=CC=C(S(C)=O)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664234	1	37	0.0	-82.85	335.65	5.00	-77.85
CC(NCC1=CC=C([N+](=O)[O-])C=C1Cl)C1=NC(C(=O)[O-])=CS1	REAL300018664235	0	33	-1.0	-53.72	324.10	6.35	-47.37
CC(NCC1=CC=C(C2=C(F)C=CC=C2F)O1)C1=NC(C(=O)[O-])=CS1	REAL300018664236	0	38	-1.0	-61.16	357.73	7.29	-53.87
CC1=CC(F)=CC=C1C1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)O1	REAL300018664237	0	41	-1.0	-56.67	370.19	7.87	-48.80
CCC1=CC=C(C2=CC=C(CNC(C)C3=NC(C(=O)[O-])=CS3)O2)C=C1	REAL300018664238	0	44	-1.0	-58.06	386.13	8.58	-49.48
CC(NCC1=CC=C2CCCCC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664239	0	41	-1.0	-51.49	345.40	7.71	-43.78
CC([NH2+]CC1=CC=C2CCCCC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664239	1	42	0.0	-71.46	346.14	8.89	-62.57
CC([NH2+]C1CCC(C2CCCCC2)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664240	0	51	0.0	-69.01	373.15	9.59	-59.42
CC1=CC=C(C(C)C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664241	0	41	0.0	-72.24	340.85	8.37	-63.87
COC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1C(C)(C)C	REAL300018664242	0	47	-1.0	-52.14	383.38	7.20	-44.94
COC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1C(C)(C)C	REAL300018664242	1	48	0.0	-73.64	384.11	8.39	-65.25
CC(NCC1=CC=CC(OC(C)(C)C)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664243	0	44	-1.0	-52.26	363.10	6.36	-45.90
CC([NH2+]CC1=CC=CC(OC(C)(C)C)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664243	1	45	0.0	-72.92	363.84	7.54	-65.38
CC(NCC1=CC=C(S(N)(=O)=O)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664244	0	36	-1.0	-58.42	336.94	0.18	-58.24
CC([NH2+]CC1=CC=C(S(N)(=O)=O)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664244	1	37	0.0	-85.09	337.67	1.36	-83.73
CC([NH2+]C1CCC2=CC=CC(Cl)=C2C1)C1=NC(C(=O)[O-])=CS1	REAL300018664245	0	39	0.0	-74.39	334.58	8.36	-66.03
CCOC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C(C)=C1	REAL300018664246	0	41	-1.0	-54.58	349.34	6.09	-48.49
CCOC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C(C)=C1	REAL300018664246	1	42	0.0	-72.21	349.63	7.24	-64.97
COC1=CC(C)=CC=C1CNC(C)C1=NC(C(=O)[O-])=CS1	REAL300018664247	0	38	-1.0	-53.92	332.73	5.26	-48.66
COC1=CC(C)=CC=C1C[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664247	1	39	0.0	-66.23	333.00	6.42	-59.81
CC(NCC1=CC(Cl)=CC(Cl)=C1N)C1=NC(C(=O)[O-])=CS1	REAL300018664248	0	33	-1.0	-53.73	324.94	4.31	-49.42
CC([NH2+]C1CCC(C2=CC=C(F)C=C2)C1)C1=NC(C(=O)[O-])=CS1	REAL300018664249	0	42	0.0	-77.03	348.99	8.81	-68.22
COCC1=CSC(CNC(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664250	0	35	-1.0	-54.90	328.51	4.08	-50.82
COCC1=CSC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664250	1	36	0.0	-72.25	328.96	5.23	-67.02
CCCC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)S1	REAL300018664251	0	37	-1.0	-54.06	338.07	6.71	-47.35
CCCC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)S1	REAL300018664251	1	38	0.0	-70.48	338.53	7.87	-62.61
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CC1=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=CC=C1[N+](=O)[O-]	REAL300018664252	1	37	0.0	-82.80	324.62	7.60	-75.20
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CC1=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=CC=C1Br	REAL300018664253	1	35	0.0	-75.96	322.93	7.59	-68.37
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COC1=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=CC=C1Cl	REAL300018664254	1	36	0.0	-78.88	328.97	6.25	-72.63
CC(NCC1=C2OC=CC2=CC=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664255	0	34	-1.0	-54.88	310.34	5.56	-49.32
CC([NH2+]CC1=C2OC=CC2=CC=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664255	1	35	0.0	-69.60	310.80	6.72	-62.88
CC(NCC1=NN(C2=CC=CC=C2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664256	0	38	-1.0	-61.79	341.88	6.37	-55.42
CC(NCC1=CN=C(C(F)(F)F)S1)C1=NC(C(=O)[O-])=CS1	REAL300018664257	0	30	-1.0	-52.08	308.77	3.62	-48.46
CC(NCC1=NN2CCCCC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664258	0	38	-1.0	-59.68	327.59	4.58	-55.10
CC([NH2+]C1CC2=CC=C(Cl)C=C2C1)C1=NC(C(=O)[O-])=CS1	REAL300018664259	0	36	0.0	-77.23	321.72	7.99	-69.24
CC(NCC1=CC2=C(C=N1)OCCO2)C1=NC(C(=O)[O-])=CS1	REAL300018664260	0	36	-1.0	-59.01	322.43	2.60	-56.41
CC(NCC1=CN=C2C=CC(Cl)=CN12)C1=NC(C(=O)[O-])=CS1	REAL300018664261	0	34	-1.0	-56.04	326.55	6.19	-49.85
CC([NH2+]CC1=CN=C2C=CC(Cl)=CN12)C1=NC(C(=O)[O-])=CS1	REAL300018664261	1	35	0.0	-77.06	327.00	7.34	-69.72
CC1=CC=CN2C(CNC(C)C3=NC(C(=O)[O-])=CS3)=CN=C12	REAL300018664262	0	37	-1.0	-56.87	331.28	6.29	-50.58
CC1=CC=CN2C(C[NH2+]C(C)C3=NC(C(=O)[O-])=CS3)=CN=C12	REAL300018664262	1	38	0.0	-76.85	331.73	7.43	-69.42
CC(NCC1=CN=C(Cl)N1C)C1=NC(C(=O)[O-])=CS1	REAL300018664263	0	31	-1.0	-52.49	299.04	4.08	-48.41
CC(NCC1=CN=C(Br)N1C)C1=NC(C(=O)[O-])=CS1	REAL300018664264	0	31	-1.0	-52.52	303.33	4.11	-48.41
CC(NCC1=CN(C2=CC=C(F)C=C2)N=N1)C1=NC(C(=O)[O-])=CS1	REAL300018664265	0	37	-1.0	-55.72	342.31	5.15	-50.57
CC(NCC1=CC(C(F)(F)F)=NN1)C1=NC(C(=O)[O-])=CS1	REAL300018664266	0	31	-1.0	-56.18	304.25	2.61	-53.57
CC(NCC1=CC2=C(F)C=CC=C2N1)C1=NC(C(=O)[O-])=CS1	REAL300018664267	0	35	-1.0	-59.09	321.39	5.27	-53.82
CC([NH2+]CC1=CC2=C(F)C=CC=C2N1)C1=NC(C(=O)[O-])=CS1	REAL300018664267	1	36	0.0	-79.69	321.84	6.42	-73.27
CC(NCC1=CC2=CC=C(F)C=C2N1)C1=NC(C(=O)[O-])=CS1	REAL300018664268	0	35	-1.0	-55.23	321.29	5.25	-49.98
CC([NH2+]CC1=CC2=CC=C(F)C=C2N1)C1=NC(C(=O)[O-])=CS1	REAL300018664268	1	36	0.0	-79.70	321.75	6.42	-73.28
CCOC1=CC=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=N1	REAL300018664269	0	37	-1.0	-58.59	332.02	2.84	-55.75
CC1=C(Cl)C=CC=C1CNC(C)C1=NC(C(=O)[O-])=CS1	REAL300018664270	0	34	-1.0	-50.79	313.89	6.45	-44.34
CC1=C(Cl)C=CC=C1C[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664270	1	35	0.0	-73.79	312.29	7.45	-66.34
CC([NH2+]CC1=CC2=CC=NC=C2S1)C1=NC(C(=O)[O-])=CS1	REAL300018664271	0	34	0.0	-78.65	315.58	6.15	-72.50
CC(NCC1=CC2=CC=NC=C2S1)C1=NC(C(=O)[O-])=CS1	REAL300018664271	1	33	-1.0	-56.61	315.12	5.00	-51.61
CC1=CC=CC2=NC=C(CNC(C)C3=NC(C(=O)[O-])=CS3)N21	REAL300018664272	0	37	-1.0	-56.15	322.74	6.32	-49.83
CC1=CC=CC2=NC=C(C[NH2+]C(C)C3=NC(C(=O)[O-])=CS3)N21	REAL300018664272	1	38	0.0	-74.52	320.85	7.23	-67.29
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664273	0	44	0.0	-75.30	367.23	7.13	-68.17
CC1=CC(Cl)=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664274	0	34	-1.0	-52.63	321.12	6.41	-46.22
CC1=CC(Cl)=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664274	1	35	0.0	-75.20	321.58	7.57	-67.63
COCC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664275	0	38	-1.0	-52.56	337.77	4.95	-47.61
COCC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664275	1	39	0.0	-73.96	338.50	6.14	-67.82
COCC(CC(C)(C)C)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664276	0	44	0.0	-62.55	342.30	5.93	-56.62
COCC(CC(C)(C)C)NC(C)C1=NC(C(=O)[O-])=CS1	REAL300018664276	1	43	-1.0	-54.90	345.49	4.41	-50.49
CC(NCC1=CC2=CC=CC(F)=C2N=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664277	0	36	-1.0	-57.71	330.40	5.69	-52.02
CC([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664277	1	37	0.0	-86.39	330.86	6.84	-79.55
CC1=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=CC2=CC=CN=C12	REAL300018664278	0	39	-1.0	-54.22	343.92	6.41	-47.81
CC1=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=CC2=CC=CN=C12	REAL300018664278	1	40	0.0	-79.96	344.66	7.60	-72.36
CCCOC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1C	REAL300018664279	0	44	-1.0	-52.20	375.63	6.99	-45.21
CCCOC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1C	REAL300018664279	1	45	0.0	-74.13	376.37	8.18	-65.95
COC1=C(C)C=NC(CNC(C)C2=NC(C(=O)[O-])=CS2)=C1C	REAL300018664280	0	40	-1.0	-53.77	345.47	4.05	-49.72
COC1=CC2=CC=CC=C2C=C1CNC(C)C1=NC(C(=O)[O-])=CS1	REAL300018664281	0	41	-1.0	-54.96	357.09	6.87	-48.09
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664281	1	42	0.0	-69.51	357.35	8.01	-61.50
CC(NCC1=CC=C(S(C)(=O)=O)S1)C1=NC(C(=O)[O-])=CS1	REAL300018664282	0	34	-1.0	-63.53	336.08	1.93	-61.60
CC(NCC1=C2N=CC(Br)=CN2N=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664283	0	33	-1.0	-55.69	326.90	4.79	-50.90
CC(NCC1=CC=C(C2=CC=C(C(C)(C)C)C=C2)O1)C1=NC(C(=O)[O-])=CS1	REAL300018664284	0	50	-1.0	-57.81	419.35	9.44	-48.37
CC(NC1CC[N@H+](CC2=CC=CC=C2)C(C)C1)C1=NC(C(=O)[O-])=CS1	REAL300018664285	0	50	0.0	-71.21	394.04	9.18	-62.03
CC(NC1CC[N@@H+](CC2=CC=CC=C2)C(C)C1)C1=NC(C(=O)[O-])=CS1	REAL300018664285	1	50	0.0	-72.77	393.66	9.17	-63.60
CC(NCC1=CC=C(C(F)F)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664286	0	34	-1.0	-52.53	316.87	6.15	-46.38
CC([NH2+]CC1=CC=C(C(F)F)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664286	1	35	0.0	-76.26	315.62	7.27	-68.99
CC(NCC1=CC2=CC(Cl)=CN=C2O1)C1=NC(C(=O)[O-])=CS1	REAL300018664287	0	33	-1.0	-60.10	322.40	3.22	-56.88
CC([NH2+]CC1=CC2=CC(Cl)=CN=C2O1)C1=NC(C(=O)[O-])=CS1	REAL300018664287	1	34	0.0	-81.47	322.85	4.38	-77.09
CC(NCC1=CC=CC2=C1CCC2)C1=NC(C(=O)[O-])=CS1	REAL300018664288	0	38	-1.0	-53.90	327.19	7.07	-46.83
CC([NH2+]CC1=CC=CC2=C1CCC2)C1=NC(C(=O)[O-])=CS1	REAL300018664288	1	39	0.0	-71.01	327.65	8.23	-62.78
CC(NCC1=NC(Cl)=CS1)C1=NC(C(=O)[O-])=CS1	REAL300018664289	0	27	-1.0	-57.90	284.74	2.81	-55.09
CC(NCC1=CN=C2C=CC(Br)=CN12)C1=NC(C(=O)[O-])=CS1	REAL300018664290	0	34	-1.0	-55.82	331.11	6.30	-49.52
CC([NH2+]CC1=CN=C2C=CC(Br)=CN12)C1=NC(C(=O)[O-])=CS1	REAL300018664290	1	35	0.0	-77.03	331.56	7.44	-69.59
CC(NCC1=NC=CC2=CC=CC=C21)C1=NC(C(=O)[O-])=CS1	REAL300018664291	0	36	-1.0	-52.92	320.45	5.49	-47.43
CC([NH2+]CC1=NC=CC2=CC=CC=C21)C1=NC(C(=O)[O-])=CS1	REAL300018664291	1	37	0.0	-69.43	321.19	6.67	-62.76
CCN(C1=CC=CC=C1)C1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664292	0	49	-1.0	-55.06	417.80	10.02	-45.04
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664292	1	50	0.0	-75.56	418.28	11.17	-64.39
CCN(CC)C1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1F	REAL300018664293	0	45	-1.0	-51.70	383.17	6.39	-45.31
CCN(CC)C1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1F	REAL300018664293	1	46	0.0	-78.23	383.91	7.57	-70.66
COC1=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=C(SC)C=C1OC	REAL300018664294	0	43	-1.0	-56.40	377.51	5.39	-51.01
COC1=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=C(SC)C=C1OC	REAL300018664294	1	44	0.0	-70.00	377.79	6.53	-63.47
CC([NH2+]C1CCN(C2=CC=C(N(C)C)C=C2)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664295	0	52	0.0	-74.94	403.09	7.06	-67.88
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664296	0	43	0.0	-76.63	359.67	8.87	-67.76
CC([NH2+]C1CC(C)CC(C2=CC=CC=C2)C1)C1=NC(C(=O)[O-])=CS1	REAL300018664297	0	48	0.0	-73.16	374.00	10.07	-63.09
CC(NCC1=NC2=CC=C(F)C=C2S1)C1=NC(C(=O)[O-])=CS1	REAL300018664298	0	33	-1.0	-52.09	320.78	4.74	-47.35
COC1=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=CC2=CC=CC=C21	REAL300018664299	0	41	-1.0	-53.60	357.16	6.83	-46.77
COC1=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=CC2=CC=CC=C21	REAL300018664299	1	42	0.0	-76.42	357.90	8.01	-68.41
CCOC1=CN=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664300	0	37	-1.0	-53.40	328.99	3.62	-49.78
CCOC1=CC(F)=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664301	0	38	-1.0	-54.75	340.76	5.53	-49.22
CCOC1=CC(F)=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664301	1	39	0.0	-75.74	341.20	6.71	-69.03
COC1=CC=C(C(C)C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664302	0	42	0.0	-75.69	348.94	6.99	-68.70
CC(NCC1=CC(C2CC2)=NN1C)C1=NC(C(=O)[O-])=CS1	REAL300018664303	0	38	-1.0	-55.67	335.31	4.90	-50.77
CC([NH2+]C1CCC2(CCCCC2)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664304	0	48	0.0	-70.01	350.93	8.29	-61.72
CC([NH2+]C(C)C(C)C1=CC=CC=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664305	0	41	0.0	-72.74	335.02	8.04	-64.70
CC([NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)C1=NC(C(=O)[O-])=CS1	REAL300018664306	0	40	0.0	-77.19	336.57	7.48	-69.71
COC1=CC=CC2=C(C[NH2+]C(C)C3=NC(C(=O)[O-])=CS3)C=CC=C12	REAL300018664307	0	42	0.0	-74.56	352.78	7.89	-66.67
COC1=CC=CC2=C(CNC(C)C3=NC(C(=O)[O-])=CS3)C=CC=C12	REAL300018664307	1	41	-1.0	-55.65	352.56	6.74	-48.91
CC(NCC1=CC=NN1CC1CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664308	0	38	-1.0	-54.32	338.11	5.27	-49.05
CC(CCC1=CC=CN=C1)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664309	0	40	0.0	-75.39	334.98	6.72	-68.67
CC(C)C1=CC=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664310	0	40	-1.0	-51.01	342.92	7.14	-43.87
CC(C)C1=CC=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664310	1	41	0.0	-71.44	343.66	8.32	-63.12
CC(NCC1=CC=C(S(N)(=O)=O)O1)C1=NC(C(=O)[O-])=CS1	REAL300018664311	0	33	-1.0	-64.71	320.35	-1.63	-66.34
CC([NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664312	0	43	0.0	-75.21	361.85	9.43	-65.78
CC([NH2+]C1CCC2(CCOCC2)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664313	0	46	0.0	-73.04	342.48	5.93	-67.11
COC1=CN=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=C1C	REAL300018664314	0	37	-1.0	-55.92	321.71	3.41	-52.51
COC1=CN=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=C1C	REAL300018664314	1	38	0.0	-74.89	321.98	4.56	-70.33
CC([NH2+]CCC1=CC=C(F)C=C1Cl)C1=NC(C(=O)[O-])=CS1	REAL300018664315	0	35	0.0	-77.67	325.10	7.64	-70.03
CC(NCC1=CC2=CN=CC=C2O1)C1=NC(C(=O)[O-])=CS1	REAL300018664316	0	33	-1.0	-58.27	305.59	4.04	-54.23
CC([NH2+]CC1=CC2=CN=CC=C2O1)C1=NC(C(=O)[O-])=CS1	REAL300018664316	1	34	0.0	-79.38	306.05	5.20	-74.18
CC(NCC1=CC=C(C(F)(F)F)S1)C1=NC(C(=O)[O-])=CS1	REAL300018664317	0	31	-1.0	-55.17	313.85	5.55	-49.62
CC([NH2+]CC1=CC=C(C(F)(F)F)S1)C1=NC(C(=O)[O-])=CS1	REAL300018664317	1	32	0.0	-78.17	314.30	6.71	-71.46
CC1=C2C=C(CNC(C)C3=NC(C(=O)[O-])=CS3)NC2=CC=C1	REAL300018664318	0	38	-1.0	-56.16	335.83	5.82	-50.34
CC1=C2C=C(C[NH2+]C(C)C3=NC(C(=O)[O-])=CS3)NC2=CC=C1	REAL300018664318	1	39	0.0	-76.51	336.28	6.98	-69.53
CC(NCC1=CSC(C(F)(F)F)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664319	0	31	-1.0	-50.75	313.32	5.36	-45.39
CCCOC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C(C)=C1	REAL300018664320	0	44	-1.0	-54.32	370.84	6.89	-47.43
CCCOC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C(C)=C1	REAL300018664320	1	45	0.0	-72.00	371.07	8.03	-63.97
COC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1OC1CC1	REAL300018664321	0	43	-1.0	-54.64	372.48	6.09	-48.55
COC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1OC1CC1	REAL300018664321	1	44	0.0	-79.38	373.23	7.27	-72.11
CC([NH2+]C1CCC2(CCCC2)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664322	0	45	0.0	-69.67	339.99	7.95	-61.72
CC(NCC1=CC=C(C(F)F)N=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664323	0	33	-1.0	-52.65	312.10	4.31	-48.34
CC([NH2+]CC1=CC=C(C(F)F)N=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664323	1	34	0.0	-80.23	312.84	5.50	-74.73
CC([NH2+]C1CCC2=CC=CC=C2CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664324	0	42	0.0	-71.68	335.29	8.33	-63.35
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CC([NH2+]C1CCCC2=CC=CC=C2C1)C1=NC(C(=O)[O-])=CS1	REAL300018664326	0	42	0.0	-78.86	335.85	8.37	-70.49
CC(NCC1=CN(C)N=C1C(F)F)C1=NC(C(=O)[O-])=CS1	REAL300018664327	0	34	-1.0	-55.15	315.26	3.92	-51.23
CC(NC(C)C1=CC=C(C2=CC=CC=C2)C=N1)C1=NC(C(=O)[O-])=CS1	REAL300018664328	0	43	-1.0	-62.35	372.06	7.76	-54.59
CCC1(CC)CCC([NH2+]C(C)C2=NC(C(=O)[O-])=CS2)CC1	REAL300018664329	0	47	0.0	-69.56	344.84	7.63	-61.93
CC(NCC1=CC=CC2=C1CCOC2)C1=NC(C(=O)[O-])=CS1	REAL300018664330	0	39	-1.0	-54.76	329.97	5.21	-49.55
CC([NH2+]CC1=CC=CC2=C1CCOC2)C1=NC(C(=O)[O-])=CS1	REAL300018664330	1	40	0.0	-72.80	330.22	6.37	-66.43
CC([NH2+]CC1CC1C1=CC=C(F)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664331	0	39	0.0	-76.55	339.02	8.57	-67.98
CC(CC1=COC2=CC=CC=C12)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664332	0	41	0.0	-69.82	346.83	8.09	-61.73
CC(NCC1=CC=CC(S(N)(=O)=O)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664333	0	36	-1.0	-60.32	336.94	0.17	-60.15
CC1=CC=C2C=C(CNC(C)C3=NC(C(=O)[O-])=CS3)NC2=C1	REAL300018664334	0	38	-1.0	-54.94	336.25	5.84	-49.10
CC1=CC=C2C=C(C[NH2+]C(C)C3=NC(C(=O)[O-])=CS3)NC2=C1	REAL300018664334	1	39	0.0	-76.04	336.71	7.00	-69.04
CC(NCC1=NC=C(C(F)(F)F)S1)C1=NC(C(=O)[O-])=CS1	REAL300018664335	0	30	-1.0	-52.31	308.63	3.56	-48.75
CC([NH2+]C1CCCCC(C2=CC=CC=C2)C1)C1=NC(C(=O)[O-])=CS1	REAL300018664336	0	48	0.0	-73.40	372.48	9.61	-63.79
CC(NCC1=CC2=CC=CN=C2O1)C1=NC(C(=O)[O-])=CS1	REAL300018664337	0	33	-1.0	-63.06	305.63	2.72	-60.34
CC([NH2+]CC1=CC2=CC=CN=C2O1)C1=NC(C(=O)[O-])=CS1	REAL300018664337	1	34	0.0	-77.17	306.09	3.89	-73.28
CC1=CC(C2=CC=C(CNC(C)C3=NC(C(=O)[O-])=CS3)C=C2)=CC(C)=C1	REAL300018664338	0	47	-1.0	-52.88	399.73	9.96	-42.92
CC1=CC(C2=CC=C(C[NH2+]C(C)C3=NC(C(=O)[O-])=CS3)C=C2)=CC(C)=C1	REAL300018664338	1	48	0.0	-74.77	400.46	11.14	-63.63
CC1=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=CC=C1N1C=NC=N1	REAL300018664339	0	40	-1.0	-57.32	351.91	8.70	-48.62
CC1=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=CC=C1N1C=NC=N1	REAL300018664339	1	41	0.0	-81.86	352.37	9.85	-72.01
CC([NH2+]C1CCCC(C(C)(C)C)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664340	0	50	0.0	-72.84	363.80	8.23	-64.61
CC(NCC1=CC2=CC(F)=CC=C2O1)C1=NC(C(=O)[O-])=CS1	REAL300018664341	0	34	-1.0	-56.62	317.28	5.84	-50.78
CC([NH2+]CC1=CC2=CC(F)=CC=C2O1)C1=NC(C(=O)[O-])=CS1	REAL300018664341	1	35	0.0	-76.52	317.74	6.99	-69.53
CC(NCC1=CC=C(OCC(F)F)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664342	0	38	-1.0	-60.04	347.35	5.79	-54.25
CC([NH2+]CC1=CC=C(OCC(F)F)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664342	1	39	0.0	-78.48	347.81	6.95	-71.53
CC(NCC1=CC2=C(C=C1OC(F)F)OCO2)C1=NC(C(=O)[O-])=CS1	REAL300018664343	0	38	-1.0	-58.37	347.14	3.52	-54.85
COC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C(Br)=C1	REAL300018664344	0	35	-1.0	-52.73	328.95	5.08	-47.65
COCC1=CC=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664345	0	38	-1.0	-52.85	337.77	4.94	-47.91
COCC1=CC=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664345	1	39	0.0	-73.60	338.50	6.13	-67.47
CC1=NN(C2=CC=C(Cl)C=C2)C=C1CNC(C)C1=NC(C(=O)[O-])=CS1	REAL300018664346	0	41	-1.0	-56.09	378.38	7.57	-48.52
CC(NCC1=CSC(CN(C)C)=N1)C1=NC(C(=O)[O-])=CS1	REAL300018664347	0	38	-1.0	-54.80	343.93	1.68	-53.12
CC(NCC1=CC=C(SC2=CC=CC=C2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664348	0	42	-1.0	-55.22	383.58	9.35	-45.87
CC([NH2+]CC1=CC=C(SC2=CC=CC=C2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664348	1	43	0.0	-77.77	384.04	10.50	-67.27
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664349	0	49	0.0	-78.80	393.23	7.38	-71.42
COC1=CC(C)=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1OC	REAL300018664350	0	42	-1.0	-57.66	357.24	5.00	-52.66
COC1=CC(C)=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1OC	REAL300018664350	1	43	0.0	-76.87	357.53	6.14	-70.73
CC(NCC1=CC=CC=C1C1CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664351	0	38	-1.0	-53.32	326.20	7.23	-46.09
CC([NH2+]CC1=CC=CC=C1C1CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664351	1	39	0.0	-69.85	326.43	8.42	-61.43
CC1=C(Br)C=C(CNC(C)C2=NC(C(=O)[O-])=CS2)S1	REAL300018664352	0	31	-1.0	-52.86	315.58	5.75	-47.11
CC1=C(Br)C=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)S1	REAL300018664352	1	32	0.0	-72.13	316.04	6.91	-65.22
COC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1COC1=CC=CC=C1	REAL300018664353	0	49	-1.0	-53.81	420.64	7.95	-45.86
COC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1COC1=CC=CC=C1	REAL300018664353	1	50	0.0	-75.60	421.38	9.13	-66.47
CC([NH2+]CCC1=CC=C(F)C=C1F)C1=NC(C(=O)[O-])=CS1	REAL300018664354	0	35	0.0	-78.52	316.81	7.27	-71.25
CC1=CC(C)=CC(CC[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664355	0	41	0.0	-74.13	347.77	8.49	-65.64
COC1=CC=C(CC(C)[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C(C)=C1OC	REAL300018664356	0	49	0.0	-75.86	394.46	7.43	-68.43
COC1=CC=C(N2C=C(CNC(C)C3=NC(C(=O)[O-])=CS3)C=N2)C=C1	REAL300018664357	0	42	-1.0	-54.98	371.04	5.70	-49.28
CC(CCC1=CSC=C1)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664358	0	38	0.0	-71.47	327.80	7.21	-64.26
COCCC1=CC=C(OCC(C)[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664359	0	49	0.0	-68.66	406.73	7.11	-61.55
COCCC1=CC=C(OCC(C)NC(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664359	1	48	-1.0	-57.78	407.39	6.13	-51.65
CCC(CC1=CC=C(Br)C=C1)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664360	0	41	0.0	-68.78	354.50	8.94	-59.84
CC1=NN(C2=CC=CC=C2Cl)C=C1CNC(C)C1=NC(C(=O)[O-])=CS1	REAL300018664361	0	41	-1.0	-58.28	373.83	7.73	-50.55
CC(NCC1=CC=C(N(C)CC2=CC=CS2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664362	0	46	-1.0	-55.21	403.23	8.61	-46.60
CC([NH2+]CC1=CC=C(N(C)CC2=CC=CS2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664362	1	47	0.0	-72.39	403.70	9.76	-62.63
CC([NH2+]C1CCCC(C2=CC=C(Cl)C=C2)C1)C1=NC(C(=O)[O-])=CS1	REAL300018664363	0	45	0.0	-72.36	370.95	9.95	-62.41
CC(NCC1=CC(C2=CC=CC=N2)=NN1)C1=NC(C(=O)[O-])=CS1	REAL300018664364	0	37	-1.0	-60.24	339.17	3.49	-56.75
CC([NH2+]CC1=CC(C2=CC=CC=N2)=NN1)C1=NC(C(=O)[O-])=CS1	REAL300018664364	1	38	0.0	-80.07	339.62	4.64	-75.43
CC(NCC1=CN=C2C(=C1)C=NN2C)C1=NC(C(=O)[O-])=CS1	REAL300018664365	0	36	-1.0	-59.66	327.28	4.38	-55.28
CC([NH2+]CC1=CN=C2C(=C1)C=NN2C)C1=NC(C(=O)[O-])=CS1	REAL300018664365	1	37	0.0	-83.34	327.75	5.53	-77.81
CC(CCC1=CC=C(F)C=C1F)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664366	0	41	0.0	-73.65	352.01	8.62	-65.03
CSC1=CC(Br)=CC=C1CNC(C)C1=NC(C(=O)[O-])=CS1	REAL300018664367	0	35	-1.0	-52.43	340.19	6.78	-45.65
CSC1=CC(Br)=CC=C1C[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664367	1	36	0.0	-68.11	340.46	7.94	-60.17
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664368	0	44	0.0	-71.42	371.94	9.32	-62.10
COCC(CC1CCOCC1)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664369	0	46	0.0	-70.05	361.63	4.73	-65.32
COCC(CC1CCOCC1)NC(C)C1=NC(C(=O)[O-])=CS1	REAL300018664369	1	45	-1.0	-54.30	358.25	4.72	-49.58
CC(NCC1=CN=C(N2CCN(C)CC2)N=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664370	0	46	-1.0	-56.95	386.35	3.53	-53.42
CC(NCC1=CN=C(N2CC[NH+](C)CC2)N=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664370	1	47	0.0	-81.08	389.25	5.90	-75.18
CC([NH2+]C1CC=C(C2=CC=C(Cl)C=C2)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664371	0	43	0.0	-74.28	372.17	9.88	-64.40
CC(NCC1=C(C2CC2)N(C2=CC=CC=C2)N=N1)C1=NC(C(=O)[O-])=CS1	REAL300018664372	0	44	-1.0	-56.17	385.42	6.87	-49.30
CC(NCC1=NC2=CC(C(F)(F)F)=CC=C2N1C)C1=NC(C(=O)[O-])=CS1	REAL300018664373	0	40	-1.0	-53.70	368.06	6.57	-47.13
CC(NCC1=NC2=C(CC(C)CC2)S1)C1=NC(C(=O)[O-])=CS1	REAL300018664374	0	40	-1.0	-53.26	352.33	5.60	-47.66
CC([NH2+]C1CCC2COCCC2C1)C1=NC(C(=O)[O-])=CS1	REAL300018664375	0	43	0.0	-72.61	335.12	5.75	-66.86
CC([NH2+]C1CC2(C1)COC(C)(C)C2)C1=NC(C(=O)[O-])=CS1	REAL300018664376	0	43	0.0	-73.78	344.57	5.82	-67.96
CC([NH2+]C1CCOC2=CC=CC=C2C1)C1=NC(C(=O)[O-])=CS1	REAL300018664377	0	40	0.0	-72.57	327.91	6.65	-65.92
CC([NH2+]C1CCCC2=C(C=CS2)C1)C1=NC(C(=O)[O-])=CS1	REAL300018664378	0	39	0.0	-79.06	328.45	7.56	-71.50
CC(NCC1=C2C(=CC=C1)N=CN2C)C1=NC(C(=O)[O-])=CS1	REAL300018664379	0	37	-1.0	-58.50	317.54	6.32	-52.18
CC([NH2+]CC1=C2C(=CC=C1)N=CN2C)C1=NC(C(=O)[O-])=CS1	REAL300018664379	1	38	0.0	-76.97	317.86	7.46	-69.51
COC1=CC=C(C)C(CNC(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664380	0	38	-1.0	-56.57	327.48	5.16	-51.41
COC1=CC=C(C)C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=C1	REAL300018664380	1	39	0.0	-71.45	327.76	6.30	-65.15
CC(NCC1=NOC(C2CCC2)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664381	0	37	-1.0	-58.33	328.15	5.49	-52.84
CC(NCC1=NOC(C2(C)CC2)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664382	0	37	-1.0	-58.32	330.58	5.39	-52.93
CC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C(C)=C1C	REAL300018664383	0	41	0.0	-69.51	332.99	8.13	-61.38
CC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C(C)=C1C	REAL300018664383	1	40	-1.0	-54.27	332.71	6.97	-47.30
CC(NCC1=CN=C2CCCCCN12)C1=NC(C(=O)[O-])=CS1	REAL300018664384	0	41	-1.0	-54.82	339.07	5.64	-49.18
COC1=CC=C2SC(C[NH2+]C(C)C3=NC(C(=O)[O-])=CS3)=CC2=C1	REAL300018664385	0	39	0.0	-75.02	350.39	7.22	-67.80
COC1=CC=C2SC(CNC(C)C3=NC(C(=O)[O-])=CS3)=CC2=C1	REAL300018664385	1	38	-1.0	-56.38	349.93	6.08	-50.30
CC(NCC1=CC(C2=CC=CC=C2)=NO1)C1=NC(C(=O)[O-])=CS1	REAL300018664386	0	37	-1.0	-55.64	337.94	6.41	-49.23
CCN1CCC2=CC(CNC(C)C3=NC(C(=O)[O-])=CS3)=CC=C21	REAL300018664387	0	43	-1.0	-54.69	358.70	5.60	-49.09
CCN1CCC2=CC(C[NH2+]C(C)C3=NC(C(=O)[O-])=CS3)=CC=C21	REAL300018664387	1	44	0.0	-73.47	355.87	6.55	-66.92
CC([NH2+]C1CCC2(COC(C)(C)C2)CC1)C1=NC(C(=O)[O-])=CS1	REAL300018664388	0	49	0.0	-77.09	371.62	6.68	-70.41
CSC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1Cl	REAL300018664389	0	35	-1.0	-51.87	337.92	6.69	-45.18
CSC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1Cl	REAL300018664389	1	36	0.0	-78.97	338.66	7.87	-71.10
CC1=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=CC=C1C1CC1	REAL300018664390	0	41	-1.0	-51.47	349.73	7.84	-43.63
CC1=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=CC=C1C1CC1	REAL300018664390	1	42	0.0	-71.80	350.47	9.02	-62.78
COC1=CC=CC2=C1CCCC([NH2+]C(C)C1=NC(C(=O)[O-])=CS1)C2	REAL300018664391	0	46	0.0	-71.79	362.58	7.80	-63.99
CCOC1=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=CC=N1	REAL300018664392	0	37	-1.0	-54.18	331.64	2.86	-51.32
CCOC1=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=CC=N1	REAL300018664392	1	38	0.0	-76.80	332.38	4.04	-72.76
CC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1C1CC1	REAL300018664393	0	41	-1.0	-51.37	349.14	7.85	-43.52
CC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1C1CC1	REAL300018664393	1	42	0.0	-71.82	349.88	9.03	-62.79
CC1=NN(C2=CC=C(CNC(C)C3=NC(C(=O)[O-])=CS3)C(C)=C2)C=C1	REAL300018664394	0	44	-1.0	-57.71	378.88	7.58	-50.13
CC1=NN(C2=CC=C(C[NH2+]C(C)C3=NC(C(=O)[O-])=CS3)C(C)=C2)C=C1	REAL300018664394	1	45	0.0	-78.95	379.17	8.73	-70.22
CC(NCC1=CC=C(C(F)(F)C(F)(F)F)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664395	0	37	-1.0	-51.34	353.91	7.10	-44.24
CC([NH2+]CC1=CC=C(C(F)(F)C(F)(F)F)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664395	1	38	0.0	-78.79	354.64	8.28	-70.51
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CC([NH2+]CC1=CC=C2OC(C)C(C)C2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664399	1	43	0.0	-76.34	356.83	7.52	-68.82
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CC([NH2+]CC1=CC=C2CCOC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664405	1	37	0.0	-73.51	319.28	6.25	-67.26
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CC([NH2+]CC1=CC=C2COCCC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664407	1	40	0.0	-74.43	337.15	6.49	-67.94
CC(NCC1=CN=CC(C2=CC=CN=C2)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664408	0	39	-1.0	-57.92	347.27	5.10	-52.82
CC([NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664408	1	40	0.0	-80.17	347.73	6.25	-73.92
CC([NH2+]C1CC(COCC2=CC=CC=C2)C1)C1=NC(C(=O)[O-])=CS1	REAL300018664409	0	46	0.0	-73.44	385.33	8.33	-65.11
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CC([NH2+]C1CCC2=CC(Cl)=CC=C2C1)C1=NC(C(=O)[O-])=CS1	REAL300018664411	0	39	0.0	-75.54	337.19	8.44	-67.10
CC([NH2+]C1CC(C2=CC=CC=C2Br)C1)C1=NC(C(=O)[O-])=CS1	REAL300018664412	0	39	0.0	-73.03	343.83	8.71	-64.32
CC(NCC1=CC=C(CC2CC2)S1)C1=NC(C(=O)[O-])=CS1	REAL300018664413	0	38	-1.0	-51.39	347.90	7.47	-43.92
CC([NH2+]CC1=CC=C(CC2CC2)S1)C1=NC(C(=O)[O-])=CS1	REAL300018664413	1	39	0.0	-70.71	348.63	8.64	-62.07
CC(NCC1=CC=C(OC2CC2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664414	0	39	-1.0	-54.82	343.52	6.22	-48.60
CC([NH2+]CC1=CC=C(OC2CC2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664414	1	40	0.0	-74.82	343.98	7.37	-67.45
CC(NCC1=CC=C(OC(F)(F)F)C=C1F)C1=NC(C(=O)[O-])=CS1	REAL300018664415	0	35	-1.0	-51.91	334.55	5.06	-46.85
CC(NCC1=CC=CC(C(F)(F)C(F)(F)F)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664416	0	37	-1.0	-53.08	353.90	7.10	-45.98
CC([NH2+]CC1=CC=CC(C(F)(F)C(F)(F)F)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664416	1	38	0.0	-78.26	354.63	8.28	-69.98
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CC1=C(C)N(C2=CC=C(C[NH2+]C(C)C3=NC(C(=O)[O-])=CS3)C=C2)C=N1	REAL300018664418	1	45	0.0	-82.92	381.17	10.01	-72.91
CC(NCC1=CC=C(C2CC2)C(C2CC2)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664419	0	45	-1.0	-51.34	377.68	9.25	-42.09
CC([NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664419	1	46	0.0	-72.37	378.41	10.43	-61.94
CC(NCC1=CC=C(CC[NH+](C)C)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664420	0	46	0.0	-78.88	383.54	7.98	-70.90
CC([NH2+]CC1=CC=C(CC[NH+](C)C)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664420	1	47	1.0	-110.69	384.27	9.16	-101.53
CC1=C(CNC(C)C2=NC(C(=O)[O-])=CS2)OC2=CC=C(F)C=C12	REAL300018664421	0	37	-1.0	-56.77	336.80	6.44	-50.33
CC1=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)OC2=CC=C(F)C=C12	REAL300018664421	1	38	0.0	-76.82	338.13	7.62	-69.20
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664422	0	38	0.0	-76.98	342.25	8.25	-68.73
CC(NCC1=CC(C2=CC=CC=C2)=NN1C)C1=NC(C(=O)[O-])=CS1	REAL300018664423	0	41	-1.0	-54.86	362.78	6.35	-48.51
CC([NH2+]CC1=CC(C2=CC=CC=C2)=NN1C)C1=NC(C(=O)[O-])=CS1	REAL300018664423	1	42	0.0	-80.07	363.54	7.54	-72.53
CC(NCC1=CN=CC(C(C)(C)C)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664424	0	42	-1.0	-52.62	354.11	5.72	-46.90
CC([NH2+]CC1=CN=CC(C(C)(C)C)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664424	1	43	0.0	-74.70	354.84	6.90	-67.80
CC([NH2+]CC1=CC2=C(Br)C=CC=C2S1)C1=NC(C(=O)[O-])=CS1	REAL300018664425	0	35	0.0	-72.52	341.28	8.51	-64.01
CC(NCC1=CC2=C(Br)C=CC=C2S1)C1=NC(C(=O)[O-])=CS1	REAL300018664425	1	34	-1.0	-54.77	340.82	7.35	-47.42
CC(NCC1=NN(CC(F)(F)F)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664426	0	34	-1.0	-62.92	325.27	4.32	-58.60
CC(NCC1=NC2=C(CCCC2)N1C)C1=NC(C(=O)[O-])=CS1	REAL300018664427	0	41	-1.0	-54.66	345.70	5.93	-48.73
CC(NCC1=CC2=CC=CC=C2C=N1)C1=NC(C(=O)[O-])=CS1	REAL300018664428	0	36	-1.0	-55.74	323.88	5.62	-50.12
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CC(NCC1=CC=CC(C(F)F)=C1F)C1=NC(C(=O)[O-])=CS1	REAL300018664430	0	34	-1.0	-53.95	318.80	6.12	-47.83
CC(NCC1=CC=CC2=C1COCC2)C1=NC(C(=O)[O-])=CS1	REAL300018664431	0	39	-1.0	-55.96	332.79	5.17	-50.79
CC([NH2+]CC1=CC=CC2=C1COCC2)C1=NC(C(=O)[O-])=CS1	REAL300018664431	1	40	0.0	-72.42	330.17	6.40	-66.02
CCOC1=CC=C(Cl)C=C1CNC(C)C1=NC(C(=O)[O-])=CS1	REAL300018664432	0	38	-1.0	-53.85	349.89	6.04	-47.81
CC(NCC1=CC2=C(CCCC2)O1)C1=NC(C(=O)[O-])=CS1	REAL300018664433	0	38	-1.0	-56.15	327.27	6.07	-50.08
CCC(C)N1N=CC=C1CNC(C)C1=NC(C(=O)[O-])=CS1	REAL300018664434	0	40	-1.0	-54.15	344.31	5.02	-49.13
CC(NCC1=CN(C2CCCCC2)N=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664435	0	44	-1.0	-52.54	367.33	6.27	-46.27
COC1=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=CC=C1C(C)(C)C	REAL300018664436	0	47	-1.0	-53.25	376.24	6.96	-46.29
CC(NCC1=NC(Br)=CN1C)C1=NC(C(=O)[O-])=CS1	REAL300018664437	0	31	-1.0	-61.74	304.34	4.11	-57.63
COC1=CC(C)=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=N1	REAL300018664438	0	37	-1.0	-56.26	325.49	2.56	-53.70
COC1=CC(C)=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=N1	REAL300018664438	1	38	0.0	-76.42	325.76	3.72	-72.70
CC(NCC1=NC2=CC=CC=C2S1)C1=NC(C(=O)[O-])=CS1	REAL300018664439	0	33	-1.0	-58.91	314.65	4.70	-54.21
COC1=CC=CC(C2CC([NH2+]C(C)C3=NC(C(=O)[O-])=CS3)C2)=C1	REAL300018664440	0	43	0.0	-75.12	355.61	7.48	-67.64
CC1=NOC(C2CC([NH2+]C(C)C3=NC(C(=O)[O-])=CS3)C2)=N1	REAL300018664441	0	37	0.0	-80.31	322.34	3.89	-76.42
CC1=NOC(C2CC(NC(C)C3=NC(C(=O)[O-])=CS3)C2)=N1	REAL300018664441	1	36	-1.0	-56.69	320.92	2.73	-53.96
CC([NH2+]C1CC(C2CCOCC2)C1)C1=NC(C(=O)[O-])=CS1	REAL300018664442	0	43	0.0	-72.55	344.53	6.14	-66.41
CC([NH2+]CC=CC1=CC=C2OCOC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664443	0	39	0.0	-79.95	340.55	6.35	-73.60
CC(NCC=CC1=CC=C2OCOC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664443	1	38	-1.0	-57.97	340.09	5.21	-52.76
CC(NCC1=CC=C(CC2CCC2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664444	0	44	-1.0	-53.44	374.09	8.77	-44.67
CC([NH2+]CC1=CC=C(CC2CCC2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664444	1	45	0.0	-71.16	374.51	9.92	-61.24
COC(F)(F)C(F)(F)C1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664445	0	41	-1.0	-55.51	379.17	6.02	-49.49
COC(F)(F)C(F)(F)C1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664445	1	42	0.0	-79.42	379.63	7.17	-72.25
COC1=CC=C(CC(C)[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C(C)=C1	REAL300018664446	0	45	0.0	-72.88	364.98	7.47	-65.41
CCC1=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=NN1CC	REAL300018664447	0	40	-1.0	-57.49	342.37	5.16	-52.33
CCC1=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=NN1CC	REAL300018664447	1	41	0.0	-72.32	342.87	6.31	-66.01
CC1=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C(C(F)(F)F)=CO1	REAL300018664448	0	34	-1.0	-55.38	322.76	5.04	-50.34
CC(NCC1=CC=CC(C(C)(F)F)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664449	0	37	-1.0	-53.64	335.91	6.74	-46.90
CC([NH2+]CC1=CC=CC(C(C)(F)F)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664449	1	38	0.0	-76.30	336.65	7.93	-68.37
CC(NCC1=CC=C(C2=CSC=C2)N=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664450	0	37	-1.0	-54.89	345.61	6.00	-48.89
CC([NH2+]CC1=CC=C(C2=CSC=C2)N=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664450	1	38	0.0	-79.02	346.35	7.19	-71.83
COC1=CC=C(CCC(C)[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C(C)=C1	REAL300018664451	0	48	0.0	-74.91	384.97	8.28	-66.63
CC([NH2+]C1CC2CCCCCC2C1)C1=NC(C(=O)[O-])=CS1	REAL300018664452	0	45	0.0	-69.99	337.05	7.97	-62.02
CC([NH2+]C1CCC(C)C2=CC=CC=C2C1)C1=NC(C(=O)[O-])=CS1	REAL300018664453	0	45	0.0	-70.71	351.12	8.86	-61.85
CC(NCC1=CC=C(C2=CSC=C2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664454	0	38	-1.0	-52.17	348.27	7.65	-44.52
CC([NH2+]CC1=CC=C(C2=CSC=C2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664454	1	39	0.0	-74.37	349.00	8.83	-65.54
CCOC1=CC(CCC(C)[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=CC=C1O	REAL300018664455	0	49	0.0	-76.73	399.94	6.32	-70.41
CC([NH2+]CC1=CC=CC2=CC(Cl)=CC=C21)C1=NC(C(=O)[O-])=CS1	REAL300018664456	0	38	0.0	-74.93	341.12	9.04	-65.89
CC(NCC1=CC=CC2=CC(Cl)=CC=C21)C1=NC(C(=O)[O-])=CS1	REAL300018664456	1	37	-1.0	-53.70	340.89	7.88	-45.82
CC(NCC1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664457	0	42	-1.0	-56.03	388.41	8.60	-47.43
CC([NH2+]CC1=CC=C(OC2=CC=CC(Cl)=C2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664457	1	43	0.0	-77.19	388.87	9.76	-67.43
COC1=CC=CC(OC2=CC=C(CNC(C)C3=NC(C(=O)[O-])=CS3)C=C2)=C1	REAL300018664458	0	46	-1.0	-57.02	401.17	7.39	-49.63
COC1=CC=CC(OC2=CC=C(C[NH2+]C(C)C3=NC(C(=O)[O-])=CS3)C=C2)=C1	REAL300018664458	1	47	0.0	-80.24	401.64	8.55	-71.69
COC1=CC=CC=C1OC1=CC=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664459	0	46	-1.0	-58.46	402.27	8.03	-50.43
COC1=CC=CC=C1OC1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664459	1	47	0.0	-77.15	402.73	9.18	-67.97
CC(NCC1=CC=CC(SC(F)(F)F)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664460	0	35	-1.0	-51.74	339.11	6.68	-45.06
CC([NH2+]CC1=CC=CC(SC(F)(F)F)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664460	1	36	0.0	-77.85	339.84	7.86	-69.99
CC(NCC1=CC=C2CCOCC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664461	0	39	-1.0	-52.60	336.41	5.31	-47.29
CC([NH2+]CC1=CC=C2CCOCC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664461	1	40	0.0	-74.37	337.15	6.49	-67.88
CC1=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)SC2=CC(F)=CC=C12	REAL300018664462	0	38	0.0	-75.63	343.99	8.53	-67.10
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CC([NH2+]CC1=CC=C2SC=CC2=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664497	1	35	0.0	-76.54	320.35	7.77	-68.77
CC(NCC1=CC=C(C2=CC=NC=C2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664498	0	40	-1.0	-56.46	352.39	6.91	-49.55
CC([NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664498	1	41	0.0	-78.02	352.86	8.07	-69.95
CC1=CC=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=C1C(F)(F)F	REAL300018664499	0	37	-1.0	-51.50	326.17	7.26	-44.24
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CC([NH2+]CC1=CC2=NNC=C2C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664500	1	35	0.0	-78.19	309.68	5.12	-73.07
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CCC(C)C1=CC=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=C1	REAL300018664501	1	44	0.0	-71.33	362.11	8.99	-62.34
CC([NH2+]C1CCC2(C1)CCOCC2)C1=NC(C(=O)[O-])=CS1	REAL300018664502	0	43	0.0	-72.87	332.62	5.59	-67.28
CC(NCC1=NC=C(CC2=CC=CC=C2)N1C)C1=NC(C(=O)[O-])=CS1	REAL300018664503	0	44	-1.0	-54.81	382.44	7.77	-47.04
CC(NCC1=CC=CC2=C1CCCC2)C1=NC(C(=O)[O-])=CS1	REAL300018664504	0	41	-1.0	-53.72	338.53	7.61	-46.11
CC([NH2+]CC1=CC=CC2=C1CCCC2)C1=NC(C(=O)[O-])=CS1	REAL300018664504	1	42	0.0	-70.86	338.79	8.76	-62.10
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664505	0	39	0.0	-78.12	343.31	8.29	-69.83
CC(=CC1=CC(F)=CC(F)=C1)CNC(C)C1=NC(C(=O)[O-])=CS1	REAL300018664505	1	38	-1.0	-53.89	343.49	7.16	-46.73
COC1=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=CC(Br)=C1F	REAL300018664506	0	35	-1.0	-53.50	340.77	5.41	-48.09
CC(NCC1=CC=C(N2C=CN=N2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664507	0	37	-1.0	-62.80	335.35	5.16	-57.64
CC([NH2+]CC1=CC=C(N2C=CN=N2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664507	1	38	0.0	-87.57	335.81	6.31	-81.26
CC1=C(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)C=CC2=CC=CC=C21	REAL300018664508	0	41	0.0	-72.66	340.41	9.15	-63.51
CC1=C(CNC(C)C2=NC(C(=O)[O-])=CS2)C=CC2=CC=CC=C21	REAL300018664508	1	40	-1.0	-55.40	340.57	7.94	-47.46
CC(C)C1=NN(C(C)(C)C)C=C1CNC(C)C1=NC(C(=O)[O-])=CS1	REAL300018664509	0	49	-1.0	-55.10	408.18	6.90	-48.20
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664509	1	50	0.0	-72.94	408.63	8.04	-64.90
CC(NCC1=CC2=CC=CC=C2C(Br)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664510	0	37	-1.0	-51.91	347.23	8.00	-43.91
CC([NH2+]CC1=CC2=CC=CC=C2C(Br)=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664510	1	38	0.0	-76.58	347.98	9.18	-67.40
COC1=C2C=CNC2=CC=C1CNC(C)C1=NC(C(=O)[O-])=CS1	REAL300018664511	0	39	-1.0	-56.74	345.17	4.75	-51.99
COC1=C2C=CNC2=CC=C1C[NH2+]C(C)C1=NC(C(=O)[O-])=CS1	REAL300018664511	1	40	0.0	-69.05	344.34	5.82	-63.23
CC(NCC1=CC=C(N2CCC(O)C2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664512	0	44	-1.0	-55.72	370.58	2.25	-53.47
CC([NH2+]CC1=CC=C(N2CCC(O)C2)C=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664512	1	45	0.0	-75.24	372.45	3.53	-71.71
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CCCN1N=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=C1C	REAL300018664513	1	41	0.0	-75.16	347.27	6.24	-68.92
CC1=CC(CNC(C)C2=NC(C(=O)[O-])=CS2)=CN=C1N1C=CC=N1	REAL300018664514	0	40	-1.0	-55.80	354.27	6.54	-49.26
CC1=CC(C[NH2+]C(C)C2=NC(C(=O)[O-])=CS2)=CN=C1N1C=CC=N1	REAL300018664514	1	41	0.0	-82.33	355.57	7.74	-74.59
CC([NH2+]C1CCC1CC1=CC=CC=C1)C1=NC(C(=O)[O-])=CS1	REAL300018664515	0	42	0.0	-70.99	348.33	9.33	-61.66
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O=C([O-])C1=CC=CC(C[NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)=C1	REAL300018664609	0	44	0.0	-72.80	381.15	9.76	-63.04
O=C([O-])C1=NNC(C[NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)=C1	REAL300018664610	0	41	0.0	-81.26	362.55	6.21	-75.05
O=C([O-])COC1=CC=C(C[NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)C=C1	REAL300018664611	0	48	0.0	-81.43	412.21	10.04	-71.39
O=C([O-])COC1=CC=C(C[NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)C=C1	REAL300018664612	0	48	0.0	-81.43	412.21	10.04	-71.39
O=C([O-])C1=CC(C[NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)=CS1	REAL300018664613	0	41	0.0	-72.23	371.69	8.82	-63.41
O=C([O-])CC1CCC([NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)CC1	REAL300018664614	0	50	0.0	-63.85	390.97	9.98	-53.87
O=C([O-])C1=NOC(C[NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)=C1	REAL300018664615	0	40	0.0	-79.98	358.36	7.31	-72.67
O=C([O-])C1=NOC(CNCCOC2=CC=CC=C2OCC(F)(F)F)=C1	REAL300018664615	1	39	-1.0	-58.13	355.91	5.89	-52.24
O=C([O-])C1=CC=CC(C[NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)=N1	REAL300018664616	0	43	0.0	-80.40	376.99	7.94	-72.46
O=C([O-])C1=NOC(C[NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)=C1	REAL300018664617	0	40	0.0	-79.98	358.36	7.31	-72.67
O=C([O-])C1=NOC(CNCCOC2=CC=CC=C2OCC(F)(F)F)=C1	REAL300018664617	1	39	-1.0	-58.13	355.91	5.89	-52.24
CC([NH2+]CCOC1=CC=CC=C1OCC(F)(F)F)C1CC1C(=O)[O-]	REAL300018664618	0	44	0.0	-53.76	360.64	8.54	-45.22
O=C([O-])CC1CC([NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)C1	REAL300018664619	0	44	0.0	-63.77	368.04	8.73	-55.04
CC1CC([NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)CCC1C(=O)[O-]	REAL300018664620	0	50	0.0	-73.25	398.85	9.65	-63.60
O=C([O-])C=CC1=CC=C(C[NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)O1	REAL300018664621	0	45	0.0	-87.99	398.45	7.86	-80.13
O=C([O-])C(F)(F)C1CCC([NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)C1	REAL300018664622	0	47	0.0	-70.20	391.56	9.38	-60.82
CC1=C(C[NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)C=C(C(=O)[O-])O1	REAL300018664623	0	44	0.0	-80.56	382.95	8.92	-71.64
CC1=C(C(=O)[O-])OC(C[NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)=C1	REAL300018664624	0	44	0.0	-78.49	381.93	8.85	-69.64
CC(CC(C)(C)CC(=O)[O-])[NH2+]CCOC1=CC=CC=C1OCC(F)(F)F	REAL300018664625	0	52	0.0	-60.22	399.39	10.05	-50.17
CC1C(CC(=O)[O-])CCC1[NH2+]CCOC1=CC=CC=C1OCC(F)(F)F	REAL300018664626	0	50	0.0	-68.47	397.67	9.75	-58.72
CC1(C(=O)[O-])CC([NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)C1	REAL300018664627	0	44	0.0	-59.47	365.74	8.46	-51.01
CN1C=C(C[NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)C(C(=O)[O-])=N1	REAL300018664628	0	44	0.0	-53.16	381.09	7.60	-45.56
CCC1=C(C(=O)[O-])C=C(C[NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)O1	REAL300018664629	0	47	0.0	-73.12	403.68	9.52	-63.60
CC(CCCC(C)(C)C(=O)[O-])[NH2+]CCOC1=CC=CC=C1OCC(F)(F)F	REAL300018664630	0	55	0.0	-73.38	433.63	10.70	-62.68
O=C([O-])C1=CC=C(C[NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)N=C1	REAL300018664631	0	43	0.0	-77.33	376.29	7.93	-69.40
CN1N=C(C(=O)[O-])C=C1C[NH2+]CCOC1=CC=CC=C1OCC(F)(F)F	REAL300018664632	0	44	0.0	-84.19	383.00	7.42	-76.77
O=C([O-])CCC1=CC=C(C[NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)O1	REAL300018664633	0	47	0.0	-76.19	405.95	9.65	-66.54
O=C([O-])CCC1=CC=C(CNCCOC2=CC=CC=C2OCC(F)(F)F)O1	REAL300018664633	1	46	-1.0	-56.10	403.49	8.24	-47.86
O=C([O-])C1=CC(C[NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)=CC=C1F	REAL300018664634	0	44	0.0	-86.63	385.70	9.79	-76.84
O=C([O-])CCC1CC([NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)C1	REAL300018664635	0	47	0.0	-67.85	390.96	9.58	-58.27
O=C([O-])C1=CC=C(C[NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)C=N1	REAL300018664636	0	43	0.0	-87.51	376.86	7.97	-79.54
CC1=CC(C(=O)[O-])=NC=C1C[NH2+]CCOC1=CC=CC=C1OCC(F)(F)F	REAL300018664637	0	46	0.0	-88.19	392.08	8.59	-79.60
O=C([O-])[C@@H]1CC[C@H](C[NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)C1	REAL300018664638	0	47	0.0	-73.32	385.71	9.41	-63.91
O=C([O-])C1=CC=C(O)C(C[NH2+]CCOC2=CC=CC=C2OCC(F)(F)F)=C1	REAL300018664639	0	45	0.0	-70.14	388.74	7.16	-62.98
O=C([O-])C1=CC=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)C=C1	REAL300018664640	0	46	0.0	-86.08	350.11	11.90	-74.18
O=C([O-])C1=CC=CC=C1C1=CC=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)O1	REAL300018664641	0	53	0.0	-67.27	406.29	14.41	-52.86
CC1=C(C(=O)[O-])C=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)O1	REAL300018664642	0	46	0.0	-73.89	351.16	10.84	-63.05
O=C([O-])C1=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)C=CO1	REAL300018664643	0	43	0.0	-38.24	334.57	9.94	-28.30
O=C([O-])CN1CCC([NH2+]CC2(C3=CC=CC=C3F)CCCC2)CC1	REAL300018664644	0	51	0.0	-63.43	369.81	8.93	-54.50
O=C([O-])C1=COC(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)=C1	REAL300018664645	0	43	0.0	-74.49	333.11	10.12	-64.37
O=C([O-])C1CCC([NH2+]CC2(C3=CC=CC=C3F)CCCC2)CC1	REAL300018664646	0	49	0.0	-53.37	349.18	11.19	-42.18
O=C([O-])CN1C=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)N=N1	REAL300018664647	0	45	0.0	-73.31	346.85	8.72	-64.59
O=C([O-])CN1C=C(CNCC2(C3=CC=CC=C3F)CCCC2)N=N1	REAL300018664647	1	44	-1.0	-50.54	346.56	7.53	-43.01
O=C([O-])C1=CC=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)O1	REAL300018664648	0	43	0.0	-75.34	332.86	10.38	-64.96
O=C([O-])C1=CC=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)O1	REAL300018664649	0	43	0.0	-75.34	332.86	10.38	-64.96
CC(C)(CC[NH2+]CC1(C2=CC=CC=C2F)CCCC1)C(=O)[O-]	REAL300018664650	0	48	0.0	-66.51	345.01	10.67	-55.84
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CC3(C4=CC=CC=C4F)CCCC3)O2)C=C1	REAL300018664651	0	53	0.0	-88.99	410.05	13.75	-75.24
O=C([O-])C1=CC=C(C2=CC=C(C[NH2+]CC3(C4=CC=CC=C4F)CCCC3)O2)C=C1	REAL300018664652	0	53	0.0	-88.99	410.05	13.75	-75.24
O=C([O-])C1CCC([NH2+]CC2(C3=CC=CC=C3F)CCCC2)CC1	REAL300018664653	0	49	0.0	-53.37	349.18	11.19	-42.18
O=C([O-])C1=CC=CC(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)=C1	REAL300018664654	0	46	0.0	-76.63	350.12	11.88	-64.75
O=C([O-])C1=NN(C2=CC=CC=C2)C=C1C[NH2+]CC1(C2=CC=CC=C2F)CCCC1	REAL300018664655	0	53	0.0	-58.09	404.89	13.13	-44.96
O=C([O-])C1=NNC(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)=C1	REAL300018664656	0	43	0.0	-84.00	331.46	8.32	-75.68
CC1=CC(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300018664657	0	56	0.0	-88.32	422.98	13.62	-74.70
O=C([O-])CCC[NH+]1CCC([NH2+]CC2(C3=CC=CC=C3F)CCCC2)CC1	REAL300018664658	0	58	1.0	-113.74	414.00	12.44	-101.30
O=C([O-])CCCN1CCC([NH2+]CC2(C3=CC=CC=C3F)CCCC2)CC1	REAL300018664658	1	57	0.0	-69.67	412.62	10.23	-59.44
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+]CC1(C2=CC=CC=C2F)CCCC1	REAL300018664659	0	55	0.0	-77.45	413.47	11.60	-65.85
O=C([O-])COC1=CC=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)C=C1	REAL300018664660	0	50	0.0	-84.24	381.17	12.18	-72.06
O=C([O-])COC1=CC=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)C=C1	REAL300018664661	0	50	0.0	-84.24	381.17	12.18	-72.06
O=C([O-])C1=CC(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)=CS1	REAL300018664662	0	43	0.0	-75.11	340.65	10.93	-64.18
O=C([O-])CC1CCC([NH2+]CC2(C3=CC=CC=C3F)CCCC2)CC1	REAL300018664663	0	52	0.0	-57.55	367.57	11.84	-45.71
O=C([O-])C1=NOC(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)=C1	REAL300018664664	0	42	0.0	-71.52	334.82	9.18	-62.34
O=C([O-])C1=CC=CC(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)=N1	REAL300018664665	0	45	0.0	-75.02	345.95	10.05	-64.97
O=C([O-])C1=NOC(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)=C1	REAL300018664666	0	42	0.0	-71.52	334.82	9.18	-62.34
CC([NH2+]CC1(C2=CC=CC=C2F)CCCC1)C1CC1C(=O)[O-]	REAL300018664667	0	46	0.0	-56.62	346.07	10.66	-45.96
O=C([O-])CC1CC([NH2+]CC2(C3=CC=CC=C3F)CCCC2)C1	REAL300018664668	0	46	0.0	-64.51	337.95	10.90	-53.61
CC(OC1=CC=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)C=C1)C(=O)[O-]	REAL300018664669	0	53	0.0	-84.53	399.83	12.78	-71.75
COC1=C2OC(C(=O)[O-])=CC2=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)C=C1	REAL300018664670	0	53	0.0	-82.58	408.63	11.89	-70.69
CC1CC([NH2+]CC2(C3=CC=CC=C3F)CCCC2)CCC1C(=O)[O-]	REAL300018664671	0	52	0.0	-71.09	357.93	11.44	-59.65
O=C([O-])C=CC1=CC=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)O1	REAL300018664672	0	47	0.0	-87.13	367.41	9.99	-77.14
O=C([O-])C(F)(F)C1CCCC([NH2+]CC2(C3=CC=CC=C3F)CCCC2)C1	REAL300018664673	0	52	0.0	-58.89	380.53	12.04	-46.85
O=C([O-])C(F)(F)C1CCC([NH2+]CC2(C3=CC=CC=C3F)CCCC2)C1	REAL300018664674	0	49	0.0	-63.10	371.66	11.42	-51.68
CC1=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)C=C(C(=O)[O-])O1	REAL300018664675	0	46	0.0	-78.56	351.85	11.04	-67.52
CC1=C(C(=O)[O-])OC(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)=C1	REAL300018664676	0	46	0.0	-75.53	350.89	10.99	-64.54
O=C([O-])C1=CC=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)C=C1Cl	REAL300018664677	0	46	0.0	-85.58	362.62	12.28	-73.30
CC(CC(C)(C)CC(=O)[O-])[NH2+]CC1(C2=CC=CC=C2F)CCCC1	REAL300018664678	0	54	0.0	-52.05	376.85	11.76	-40.29
CC1C(CC(=O)[O-])CCC1[NH2+]CC1(C2=CC=CC=C2F)CCCC1	REAL300018664679	0	52	0.0	-64.72	374.61	12.08	-52.64
CC1(C(=O)[O-])CC([NH2+]CC2(C3=CC=CC=C3F)CCCC2)C1	REAL300018664680	0	46	0.0	-58.37	344.00	10.41	-47.96
O=C([O-])C1=CC=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)C(C(F)(F)F)=C1	REAL300018664681	0	49	0.0	-73.75	377.51	12.81	-60.94
CN1C=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)C(C(=O)[O-])=N1	REAL300018664682	0	46	0.0	-46.70	356.83	9.51	-37.19
CCC1=C(C(=O)[O-])C=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)O1	REAL300018664683	0	49	0.0	-74.29	372.65	11.64	-62.65
O=C([O-])CCCC1CCCC([NH2+]CC2(C3=CC=CC=C3F)CCCC2)C1	REAL300018664684	0	58	0.0	-62.54	411.48	13.37	-49.17
CC(CCCC(C)(C)C(=O)[O-])[NH2+]CC1(C2=CC=CC=C2F)CCCC1	REAL300018664685	0	57	0.0	-67.43	410.34	12.59	-54.84
O=C([O-])C1=CC=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)N=C1	REAL300018664686	0	45	0.0	-76.54	345.25	10.05	-66.49
O=C([O-])C1(C2=CC=CC=C2)CC([NH2+]CC2(C3=CC=CC=C3F)CCCC2)C1	REAL300018664687	0	53	0.0	-59.04	396.49	13.13	-45.91
CN1N=C(C(=O)[O-])C=C1C[NH2+]CC1(C2=CC=CC=C2F)CCCC1	REAL300018664688	0	46	0.0	-87.68	351.89	9.55	-78.13
O=C([O-])CCC1=CC=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)O1	REAL300018664689	0	49	0.0	-75.82	374.85	11.76	-64.06
O=C([O-])C1=CC(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)=CC=C1F	REAL300018664690	0	46	0.0	-83.81	354.66	11.92	-71.89
O=C([O-])CCC1CC([NH2+]CC2(C3=CC=CC=C3F)CCCC2)C1	REAL300018664691	0	49	0.0	-70.12	359.72	11.68	-58.44
O=C([O-])C1=CC2=C(SC(C[NH2+]CC3(C4=CC=CC=C4F)CCCC3)=C2)S1	REAL300018664692	0	46	0.0	-87.44	378.29	12.57	-74.87
O=C([O-])C1=C2N=CC(C[NH2+]CC3(C4=CC=CC=C4F)CCCC3)=CN2N=C1	REAL300018664693	0	48	0.0	-105.74	372.91	10.84	-94.90
O=C([O-])C1=CC=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)C=N1	REAL300018664694	0	45	0.0	-89.00	345.82	10.10	-78.90
O=C([O-])C1=CC(F)=C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)C(F)=C1	REAL300018664695	0	46	0.0	-68.52	360.67	11.94	-56.58
O=C([O-])C1=CN2C(C[NH2+]CC3(C4=CC=CC=C4F)CCCC3)=CN=C2C=C1	REAL300018664696	0	49	0.0	-68.83	376.96	12.31	-56.52
CC1=CC(C(=O)[O-])=NC=C1C[NH2+]CC1(C2=CC=CC=C2F)CCCC1	REAL300018664697	0	48	0.0	-88.64	361.08	10.71	-77.93
O=C([O-])[C@@H]1CC[C@H](C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)C1	REAL300018664698	0	49	0.0	-72.86	353.63	11.56	-61.30
O=C([O-])C1=CN=C2C(C[NH2+]CC3(C4=CC=CC=C4F)CCCC3)=CC=CN12	REAL300018664699	0	49	0.0	-83.48	374.80	12.16	-71.32
O=C([O-])[C@H]1C[C@H](N2C=CC(C[NH2+]CC3(C4=CC=CC=C4F)CCCC3)=N2)C1	REAL300018664700	0	53	0.0	-64.10	403.78	11.28	-52.82
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)C1	REAL300018664701	0	53	0.0	-78.16	404.93	11.54	-66.62
O=C([O-])C1=CC(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)=CC(C(F)(F)F)=C1	REAL300018664702	0	49	0.0	-76.04	389.16	12.87	-63.17
O=C([O-])C1=CC=C(O)C(C[NH2+]CC2(C3=CC=CC=C3F)CCCC2)=C1	REAL300018664703	0	47	0.0	-72.64	357.60	9.28	-63.36
O=C([O-])C1=CC=C(CNCC2=NOC(C3=CC=C(F)C=C3)=C2)C=C1	REAL300018664704	0	38	-1.0	-53.54	339.47	8.62	-44.92
O=C([O-])C1=CC=C(C[NH2+]CC2=NOC(C3=CC=C(F)C=C3)=C2)C=C1	REAL300018664704	1	39	0.0	-87.44	342.63	9.97	-77.47
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CC1=C(C(=O)[O-])C=C(CNCC2=NOC(C3=CC=C(F)C=C3)=C2)O1	REAL300018664706	0	38	-1.0	-53.31	340.53	7.58	-45.73
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CC([NH2+]CC1=NOC(C2=CC=C(F)C=C2)=C1)C1CC1C(=O)[O-]	REAL300018664731	0	39	0.0	-44.33	328.05	8.95	-35.38
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CC(OC1=CC=C(C[NH2+]CC2=NOC(C3=CC=C(F)C=C3)=C2)C=C1)C(=O)[O-]	REAL300018664733	1	46	0.0	-85.91	391.56	10.84	-75.07
COC1=C2OC(C(=O)[O-])=CC2=C(CNCC2=NOC(C3=CC=C(F)C=C3)=C2)C=C1	REAL300018664734	0	45	-1.0	-65.10	398.06	8.61	-56.49
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CC1CC([NH2+]CC2=NOC(C3=CC=C(F)C=C3)=C2)CCC1C(=O)[O-]	REAL300018664735	0	45	0.0	-75.46	351.94	9.60	-65.86
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COC1=CC(OC(C)C)=CC=C1NCC1=CSC(C(=O)[O-])=C1	REAL300018664789	0	40	-1.0	-50.38	341.75	6.96	-43.42
COC1=CC(OC(C)C)=CC=C1NC1CCC(CC(=O)[O-])CC1	REAL300018664790	0	49	-1.0	-48.61	365.07	8.41	-40.20
COC1=CC(OC(C)C)=CC=C1NCC1=CC(C(=O)[O-])=NO1	REAL300018664791	0	39	-1.0	-50.74	328.42	5.46	-45.28
COC1=CC(OC(C)C)=CC=C1NCC1=CC=CC(C(=O)[O-])=N1	REAL300018664792	0	42	-1.0	-56.00	347.05	6.07	-49.93
COC1=CC(OC(C)C)=CC=C1NCC1=CC(C(=O)[O-])=NO1	REAL300018664793	0	39	-1.0	-50.74	328.42	5.46	-45.28
COC1=CC(OC(C)C)=CC=C1NCC1=CC=C(OC(C)C(=O)[O-])C=C1	REAL300018664794	0	50	-1.0	-49.15	400.23	8.79	-40.36
COC1=CC(OC(C)C)=CC=C1NCC1=C2C=C(C(=O)[O-])OC2=C(OC)C=C1	REAL300018664795	0	50	-1.0	-57.92	409.80	7.92	-50.00
COC1=CC(OC(C)C)=CC=C1NC1CCC(C(=O)[O-])C(C)C1	REAL300018664796	0	49	-1.0	-52.24	367.55	8.36	-43.88
COC1=CC(OC(C)C)=CC=C1NCC1=CC=C(C=CC(=O)[O-])O1	REAL300018664797	0	44	-1.0	-55.26	368.51	6.02	-49.24
COC1=CC(OC(C)C)=CC=C1NC1CCCC(C(F)(F)C(=O)[O-])C1	REAL300018664798	0	49	-1.0	-43.66	382.07	8.29	-35.37
COC1=CC(OC(C)C)=CC=C1NC1CCC(C(F)(F)C(=O)[O-])C1	REAL300018664799	0	46	-1.0	-43.42	363.60	7.76	-35.66
COC1=CC(OC(C)C)=CC=C1NCC1=C(C)OC(C(=O)[O-])=C1	REAL300018664800	0	43	-1.0	-51.27	355.06	7.03	-44.24
COC1=CC(OC(C)C)=CC=C1NCC1=CC(C)=C(C(=O)[O-])O1	REAL300018664801	0	43	-1.0	-51.32	352.00	7.01	-44.31
COC1=CC(OC(C)C)=CC=C1NCC1=CC=C(C(=O)[O-])C(Cl)=C1	REAL300018664802	0	43	-1.0	-49.49	363.73	8.31	-41.18
COC1=CC(OC(C)C)=CC=C1NC(C)CC(C)(C)CC(=O)[O-]	REAL300018664803	0	51	-1.0	-47.01	373.13	8.64	-38.37
COC1=CC(OC(C)C)=CC=C1NC1CCC(CC(=O)[O-])C1C	REAL300018664804	0	49	-1.0	-47.09	373.32	8.20	-38.89
COC1=CC(OC(C)C)=CC=C1NCC1=CC=C(C(=O)[O-])C=C1C(F)(F)F	REAL300018664805	0	46	-1.0	-47.53	381.28	9.14	-38.39
COC1=CC(OC(C)C)=CC=C1NCC1=CN(C)N=C1C(=O)[O-]	REAL300018664806	0	43	-1.0	-60.07	352.48	5.71	-54.36
COC1=CC(OC(C)C)=CC=C1NCC1=CC=C(C(=O)[O-])C(Br)=C1	REAL300018664807	0	43	-1.0	-48.49	367.47	8.40	-40.09
CCC1=C(C(=O)[O-])C=C(CNC2=CC=C(OC(C)C)C=C2OC)O1	REAL300018664808	0	46	-1.0	-51.05	373.76	7.67	-43.38
COC1=CC(OC(C)C)=CC=C1NC1CCCC(CCCC(=O)[O-])C1	REAL300018664809	0	55	-1.0	-46.52	413.34	9.66	-36.86
COC1=CC(OC(C)C)=CC=C1NC(C)CCCC(C)(C)C(=O)[O-]	REAL300018664810	0	54	-1.0	-48.58	408.06	9.11	-39.47
COC1=CC(OC(C)C)=CC=C1NCC1=CN(CC(=O)[O-])N=C1C1=CC=CC=C1	REAL300018664811	0	53	-1.0	-53.71	427.77	10.14	-43.57
COC1=CC(OC(C)C)=CC=C1NCC1=CC=C(C(=O)[O-])C=N1	REAL300018664812	0	42	-1.0	-47.83	346.37	6.07	-41.76
COC1=CC(OC(C)C)=CC=C1NC1CC(C(=O)[O-])(C2=CC=CC=C2)C1	REAL300018664813	0	50	-1.0	-49.04	387.41	9.42	-39.62
COC1=CC(OC(C)C)=CC=C1NCC1=CC(C(=O)[O-])=NN1C	REAL300018664814	0	43	-1.0	-56.79	353.08	5.57	-51.22
COC1=CC(OC(C)C)=CC=C1NCC1=CC=C(CCC(=O)[O-])O1	REAL300018664815	0	46	-1.0	-46.90	376.01	7.80	-39.10
COC1=CC(OC(C)C)=CC=C1NCC1=CC=C(F)C(C(=O)[O-])=C1	REAL300018664816	0	43	-1.0	-55.04	355.77	7.94	-47.10
COC1=CC(OC(C)C)=CC=C1NC1CC(CCC(=O)[O-])C1	REAL300018664817	0	46	-1.0	-47.89	360.45	7.83	-40.06
COC1=CC(OC(C)C)=CC=C1NCC1=CC2=C(S1)SC(C(=O)[O-])=C2	REAL300018664818	0	43	-1.0	-49.51	379.47	8.60	-40.91
COC1=CC(OC(C)C)=CC=C1NCC1=CN2N=CC(C(=O)[O-])=C2N=C1	REAL300018664819	0	45	-1.0	-62.13	374.02	6.87	-55.26
COC1=CC(OC(C)C)=CC=C1NCC1=CC=C(C(=O)[O-])N=C1	REAL300018664820	0	42	-1.0	-53.45	346.93	6.12	-47.33
COC1=CC(OC(C)C)=CC=C1NCC1=CC(Cl)=CC=C1OC(C)C(=O)[O-]	REAL300018664821	0	50	-1.0	-48.62	415.84	9.33	-39.29
COC1=CC(OC(C)C)=CC=C1NCC1=C(F)C=C(C(=O)[O-])C=C1F	REAL300018664822	0	43	-1.0	-42.94	361.77	7.96	-34.98
COC1=CC(OC(C)C)=CC=C1NCC1=CN=C2C=CC(C(=O)[O-])=CN12	REAL300018664823	0	46	-1.0	-46.40	378.06	8.32	-38.08
COC1=CC(OC(C)C)=CC=C1NCC1=CN=C(C(=O)[O-])C=C1C	REAL300018664824	0	45	-1.0	-53.75	364.47	6.83	-46.92
COC1=CC(OC(C)C)=CC=C1NC[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300018664825	0	46	-1.0	-47.46	355.76	7.58	-39.88
COC1=CC(OC(C)C)=CC=C1NCC1=CC=CN2C(C(=O)[O-])=CN=C12	REAL300018664826	0	46	-1.0	-55.45	375.97	8.19	-47.26
COC1=CC(OC(C)C)=CC=C1NCC1=CC=CC(C(=O)[O-])=C1Br	REAL300018664827	0	43	-1.0	-50.68	364.60	8.28	-42.40
COC1=CC(OC(C)C)=CC=C1NCC1=NN([C@H]2C[C@H](C(=O)[O-])C2)C=C1	REAL300018664828	0	50	-1.0	-47.35	397.82	7.49	-39.86
COC1=CC(OC(C)C)=CC=C1NCC1=CC=NN1[C@H]1C[C@H](C(=O)[O-])C1	REAL300018664829	0	50	-1.0	-52.22	398.31	7.80	-44.42
COC1=CC(OC(C)C)=CC=C1NCC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018664830	0	46	-1.0	-47.40	390.25	8.91	-38.49
COC1=CC(OC(C)C)=CC=C1NCC1=CC(C(=O)[O-])=CC=C1O	REAL300018664831	0	44	-1.0	-49.64	361.19	5.10	-44.54
COC1=CC(OC(C)C)=CC=C1NCC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300018664832	0	43	-1.0	-48.05	372.52	8.52	-39.53
O=C([O-])C1=CC=C(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)C=C1	REAL300018664833	0	37	0.0	-80.38	327.47	10.45	-69.93
O=C([O-])C1=CC=C(CNC2(C3=CC=C(F)C(Br)=C3)CC2)C=C1	REAL300018664833	1	36	-1.0	-49.70	322.66	9.40	-40.30
CC1=C(C(=O)[O-])C=C(CNC2(C3=CC=C(F)C(Br)=C3)CC2)O1	REAL300018664834	0	36	-1.0	-48.85	323.54	8.34	-40.51
CC1=C(C(=O)[O-])C=C(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)O1	REAL300018664834	1	37	0.0	-68.38	331.02	9.46	-58.92
O=C([O-])C1=C(CNC2(C3=CC=C(F)C(Br)=C3)CC2)C=CO1	REAL300018664835	0	33	-1.0	-49.25	301.97	7.63	-41.62
O=C([O-])C1=C(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)C=CO1	REAL300018664835	1	34	0.0	-40.77	305.04	8.71	-32.06
O=C([O-])C1=COC(CNC2(C3=CC=C(F)C(Br)=C3)CC2)=C1	REAL300018664836	0	33	-1.0	-47.63	317.68	7.54	-40.09
O=C([O-])C1=COC(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)=C1	REAL300018664836	1	34	0.0	-68.31	314.30	8.77	-59.54
O=C([O-])CN1C=C(CNC2(C3=CC=C(F)C(Br)=C3)CC2)N=N1	REAL300018664837	0	35	-1.0	-48.79	319.17	6.21	-42.58
O=C([O-])C1=CC=C(CNC2(C3=CC=C(F)C(Br)=C3)CC2)O1	REAL300018664838	0	33	-1.0	-53.84	314.80	7.77	-46.07
O=C([O-])C1=CC=C(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)O1	REAL300018664838	1	34	0.0	-71.11	312.78	9.00	-62.11
O=C([O-])C1=CC=C(CNC2(C3=CC=C(F)C(Br)=C3)CC2)O1	REAL300018664839	0	33	-1.0	-53.84	314.80	7.77	-46.07
O=C([O-])C1=CC=C(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)O1	REAL300018664839	1	34	0.0	-71.11	312.78	9.00	-62.11
CC(C)(CC[NH2+]C1(C2=CC=C(F)C(Br)=C2)CC1)C(=O)[O-]	REAL300018664840	0	39	0.0	-63.35	332.07	9.25	-54.10
O=C([O-])C1=CC=CC(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)=C1	REAL300018664841	0	37	0.0	-76.73	331.25	10.50	-66.23
O=C([O-])C1=CC=CC(CNC2(C3=CC=C(F)C(Br)=C3)CC2)=C1	REAL300018664841	1	36	-1.0	-51.76	325.47	9.24	-42.52
O=C([O-])C1=NNC(CNC2(C3=CC=C(F)C(Br)=C3)CC2)=C1	REAL300018664842	0	33	-1.0	-53.32	316.03	5.72	-47.60
O=C([O-])C1=NNC(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)=C1	REAL300018664842	1	34	0.0	-76.34	311.10	6.94	-69.40
O=C([O-])COC1=CC=C(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)C=C1	REAL300018664843	0	41	0.0	-78.98	358.54	10.72	-68.26
O=C([O-])COC1=CC=C(CNC2(C3=CC=C(F)C(Br)=C3)CC2)C=C1	REAL300018664843	1	40	-1.0	-47.09	353.72	9.68	-37.41
O=C([O-])COC1=CC=C(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)C=C1	REAL300018664844	0	41	0.0	-78.98	358.54	10.72	-68.26
O=C([O-])COC1=CC=C(CNC2(C3=CC=C(F)C(Br)=C3)CC2)C=C1	REAL300018664844	1	40	-1.0	-47.09	353.72	9.68	-37.41
O=C([O-])C1=CC(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)=CS1	REAL300018664845	0	34	0.0	-68.16	321.77	9.56	-58.60
O=C([O-])C1=CC(CNC2(C3=CC=C(F)C(Br)=C3)CC2)=CS1	REAL300018664845	1	33	-1.0	-47.37	319.26	8.70	-38.67
O=C([O-])C1=NOC(CNC2(C3=CC=C(F)C(Br)=C3)CC2)=C1	REAL300018664846	0	32	-1.0	-49.30	299.68	6.92	-42.38
O=C([O-])C1=CC=CC(CNC2(C3=CC=C(F)C(Br)=C3)CC2)=N1	REAL300018664847	0	35	-1.0	-51.67	318.41	7.54	-44.13
O=C([O-])C1=CC=CC(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)=N1	REAL300018664847	1	36	0.0	-75.69	327.07	8.68	-67.01
O=C([O-])C1=NOC(CNC2(C3=CC=C(F)C(Br)=C3)CC2)=C1	REAL300018664848	0	32	-1.0	-49.30	299.68	6.92	-42.38
O=C([O-])C=CC1=CC=C(CNC2(C3=CC=C(F)C(Br)=C3)CC2)O1	REAL300018664849	0	37	-1.0	-52.88	342.75	7.36	-45.52
O=C([O-])C=CC1=CC=C(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)O1	REAL300018664849	1	38	0.0	-83.33	347.27	8.60	-74.73
CC1=C(CNC2(C3=CC=C(F)C(Br)=C3)CC2)C=C(C(=O)[O-])O1	REAL300018664850	0	36	-1.0	-50.68	324.59	8.52	-42.16
CC1=C(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)C=C(C(=O)[O-])O1	REAL300018664850	1	37	0.0	-75.01	332.27	9.64	-65.37
CC1=C(C(=O)[O-])OC(CNC2(C3=CC=C(F)C(Br)=C3)CC2)=C1	REAL300018664851	0	36	-1.0	-48.50	323.24	8.46	-40.04
CC1=C(C(=O)[O-])OC(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)=C1	REAL300018664851	1	37	0.0	-71.20	332.00	9.60	-61.60
O=C([O-])C1=CC=C(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)C=C1Cl	REAL300018664852	0	37	0.0	-79.45	345.81	10.85	-68.60
O=C([O-])C1=CC=C(CNC2(C3=CC=C(F)C(Br)=C3)CC2)C=C1Cl	REAL300018664852	1	36	-1.0	-48.06	337.98	9.64	-38.42
CN1C=C(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)C(C(=O)[O-])=N1	REAL300018664853	0	37	0.0	-48.34	327.21	8.27	-40.07
CN1C=C(CNC2(C3=CC=C(F)C(Br)=C3)CC2)C(C(=O)[O-])=N1	REAL300018664853	1	36	-1.0	-57.89	326.93	7.06	-50.83
CCC1=C(C(=O)[O-])C=C(CNC2(C3=CC=C(F)C(Br)=C3)CC2)O1	REAL300018664854	0	39	-1.0	-49.19	347.99	9.01	-40.18
CCC1=C(C(=O)[O-])C=C(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)O1	REAL300018664854	1	40	0.0	-68.82	352.51	10.25	-58.57
O=C([O-])C1=CC=C(CNC2(C3=CC=C(F)C(Br)=C3)CC2)N=C1	REAL300018664855	0	35	-1.0	-45.53	320.59	7.42	-38.11
O=C([O-])C1=CC=C(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)N=C1	REAL300018664855	1	36	0.0	-71.62	326.37	8.67	-62.95
CN1N=C(C(=O)[O-])C=C1CNC1(C2=CC=C(F)C(Br)=C2)CC1	REAL300018664856	0	36	-1.0	-54.72	331.11	7.31	-47.41
CN1N=C(C(=O)[O-])C=C1C[NH2+]C1(C2=CC=C(F)C(Br)=C2)CC1	REAL300018664856	1	37	0.0	-85.30	331.53	8.17	-77.13
O=C([O-])CCC1=CC=C(CNC2(C3=CC=C(F)C(Br)=C3)CC2)O1	REAL300018664857	0	39	-1.0	-44.56	350.25	9.14	-35.42
O=C([O-])CCC1=CC=C(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)O1	REAL300018664857	1	40	0.0	-72.37	356.02	10.39	-61.98
O=C([O-])C1=CC(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)=CC=C1F	REAL300018664858	0	37	0.0	-80.32	337.85	10.49	-69.83
O=C([O-])C1=CC(CNC2(C3=CC=C(F)C(Br)=C3)CC2)=CC=C1F	REAL300018664858	1	36	-1.0	-51.90	333.34	9.67	-42.23
O=C([O-])C1=CC=C(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)C=N1	REAL300018664859	0	36	0.0	-83.82	323.30	8.64	-75.18
O=C([O-])C1=CC=C(CNC2(C3=CC=C(F)C(Br)=C3)CC2)C=N1	REAL300018664859	1	35	-1.0	-52.42	321.18	7.46	-44.96
CC1=CC(C(=O)[O-])=NC=C1C[NH2+]C1(C2=CC=C(F)C(Br)=C2)CC1	REAL300018664860	0	39	0.0	-83.81	338.37	9.26	-74.55
CC1=CC(C(=O)[O-])=NC=C1CNC1(C2=CC=C(F)C(Br)=C2)CC1	REAL300018664860	1	38	-1.0	-52.85	335.55	8.34	-44.51
O=C([O-])[C@@H]1CC[C@H](C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)C1	REAL300018664861	0	40	0.0	-74.46	340.12	10.14	-64.32
O=C([O-])C1=CC=C(O)C(C[NH2+]C2(C3=CC=C(F)C(Br)=C3)CC2)=C1	REAL300018664862	0	38	0.0	-75.02	337.50	7.87	-67.15
CCCCC(C)[NH2+]CC1=CC=C(C2=CC=CC=C2C(=O)[O-])O1	REAL300018664863	0	45	0.0	-60.81	355.98	11.22	-49.59
CCCCC(C)[NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018664864	0	45	0.0	-77.60	359.75	10.56	-67.04
CCCCC(C)[NH2+]CC1=CC=C(C2=CC=C(C(=O)[O-])C=C2)O1	REAL300018664865	0	45	0.0	-77.60	359.75	10.56	-67.04
CCCCC(C)[NH2+]CC1=CC=C(C(=O)[O-])C(Br)=C1	REAL300018664866	0	38	0.0	-73.09	316.07	9.19	-63.90
CCCCC(C)[NH2+]CC1=CN=C2C(Br)=CC(C(=O)[O-])=CN12	REAL300018664867	0	41	0.0	-60.29	347.97	9.68	-50.61
CCCCC(C)[NH2+]CC1=CC=CC(C(=O)[O-])=C1Br	REAL300018664868	0	38	0.0	-62.57	310.98	9.12	-53.45
CCCCC(C)[NH2+]CC1=CC(C(=O)[O-])=CC(C(F)(F)F)=C1	REAL300018664869	0	41	0.0	-66.29	338.52	9.68	-56.61
CCCCC(C)[NH2+]CC1=CN=C2C(C(=O)[O-])=CC(Br)=CN12	REAL300018664870	0	41	0.0	-82.33	348.05	9.88	-72.45
CCCCC(C)[NH2+]C1CC(C(=O)[O-])(C2=CC=CC(Br)=C2)C1	REAL300018664871	0	45	0.0	-38.25	357.31	11.05	-27.20
CCCCC(C)[NH2+]CC1=CC(Br)=CC(C(=O)[O-])=C1	REAL300018664872	0	38	0.0	-65.03	321.11	9.30	-55.73
COC1=CC(CC[NH2+]CC2=CC=C(C(=O)[O-])C=C2)=CC(OC)=C1OCC1CC1	REAL300018664873	0	55	0.0	-92.26	448.21	11.25	-81.01
COC1=CC(CC[NH2+]CC2=CC(C(=O)[O-])=C(C)O2)=CC(OC)=C1OCC1CC1	REAL300018664874	0	55	0.0	-80.61	449.27	10.20	-70.41
COC1=CC(CC[NH2+]CC2=C(C(=O)[O-])OC=C2)=CC(OC)=C1OCC1CC1	REAL300018664875	0	52	0.0	-54.62	425.95	9.51	-45.11
COC1=CC(CC[NH2+]C2CCN(CC(=O)[O-])CC2)=CC(OC)=C1OCC1CC1	REAL300018664876	0	60	0.0	-78.81	460.65	8.48	-70.33
COC1=CC(CC[NH2+]CC2=CC(C(=O)[O-])=CO2)=CC(OC)=C1OCC1CC1	REAL300018664877	0	52	0.0	-80.97	431.28	9.49	-71.48
COC1=CC(CC[NH2+]C2CCC(C(=O)[O-])CC2)=CC(OC)=C1OCC1CC1	REAL300018664878	0	58	0.0	-83.27	447.41	10.61	-72.66
COC1=CC(CC[NH2+]CC2=CN(CC(=O)[O-])N=N2)=CC(OC)=C1OCC1CC1	REAL300018664879	0	54	0.0	-80.45	444.96	8.07	-72.38
COC1=CC(CCNCC2=CN(CC(=O)[O-])N=N2)=CC(OC)=C1OCC1CC1	REAL300018664879	1	53	-1.0	-54.51	441.80	6.71	-47.80
COC1=CC(CC[NH2+]CC2=CC=C(C(=O)[O-])O2)=CC(OC)=C1OCC1CC1	REAL300018664880	0	52	0.0	-81.58	431.03	9.74	-71.84
COC1=CC(CC[NH2+]CC2=CC=C(C(=O)[O-])O2)=CC(OC)=C1OCC1CC1	REAL300018664881	0	52	0.0	-81.58	431.03	9.74	-71.84
COC1=CC(CC[NH2+]CCC(C)(C)C(=O)[O-])=CC(OC)=C1OCC1CC1	REAL300018664882	0	57	0.0	-74.27	443.17	10.01	-64.26
COC1=CC(CC[NH2+]C2CCC(C(=O)[O-])CC2)=CC(OC)=C1OCC1CC1	REAL300018664883	0	58	0.0	-83.27	447.41	10.61	-72.66
COC1=CC(CC[NH2+]CC2=CC=CC(C(=O)[O-])=C2)=CC(OC)=C1OCC1CC1	REAL300018664884	0	55	0.0	-83.66	448.22	11.23	-72.43
COC1=CC(CC[NH2+]CC2=CC(C(=O)[O-])=NN2)=CC(OC)=C1OCC1CC1	REAL300018664885	0	52	0.0	-90.30	429.63	7.68	-82.62
COC1=CC(CC[NH2+]CC2=CSC(C(=O)[O-])=C2)=CC(OC)=C1OCC1CC1	REAL300018664886	0	52	0.0	-82.06	438.76	10.30	-71.76
COC1=CC(CC[NH2+]C2CCC(CC(=O)[O-])CC2)=CC(OC)=C1OCC1CC1	REAL300018664887	0	61	0.0	-76.90	458.03	11.44	-65.46
COC1=CC(CC[NH2+]CC2=CC(C(=O)[O-])=NO2)=CC(OC)=C1OCC1CC1	REAL300018664888	0	51	0.0	-87.58	425.44	8.79	-78.79
COC1=CC(CC[NH2+]CC2=CC=CC(C(=O)[O-])=N2)=CC(OC)=C1OCC1CC1	REAL300018664889	0	54	0.0	-80.86	444.06	9.41	-71.45
COC1=CC(CC[NH2+]CC2=CC(C(=O)[O-])=NO2)=CC(OC)=C1OCC1CC1	REAL300018664890	0	51	0.0	-87.58	425.44	8.79	-78.79
COC1=CC(CC[NH2+]C(C)C2CC2C(=O)[O-])=CC(OC)=C1OCC1CC1	REAL300018664891	0	55	0.0	-63.62	423.17	9.94	-53.68
COC1=CC(CC[NH2+]C2CC(CC(=O)[O-])C2)=CC(OC)=C1OCC1CC1	REAL300018664892	0	55	0.0	-76.70	435.11	10.21	-66.49
COC1=CC(CC[NH2+]C2CCC(C(=O)[O-])C(C)C2)=CC(OC)=C1OCC1CC1	REAL300018664893	0	61	0.0	-71.43	456.58	11.29	-60.14
COC1=CC(CC[NH2+]CC2=C(C)OC(C(=O)[O-])=C2)=CC(OC)=C1OCC1CC1	REAL300018664894	0	55	0.0	-85.46	450.02	10.40	-75.06
COC1=CC(CC[NH2+]CC2=CC(C)=C(C(=O)[O-])O2)=CC(OC)=C1OCC1CC1	REAL300018664895	0	55	0.0	-81.97	449.00	10.33	-71.64
COC1=CC(CC[NH2+]C(C)CC(C)(C)CC(=O)[O-])=CC(OC)=C1OCC1CC1	REAL300018664896	0	63	0.0	-69.57	466.46	11.53	-58.04
COC1=CC(CC[NH2+]C2CCC(CC(=O)[O-])C2C)=CC(OC)=C1OCC1CC1	REAL300018664897	0	61	0.0	-80.83	458.87	11.49	-69.34
COC1=CC(CC[NH2+]C2CC(C)(C(=O)[O-])C2)=CC(OC)=C1OCC1CC1	REAL300018664898	0	55	0.0	-70.71	435.07	9.99	-60.72
COC1=CC(CC[NH2+]CC2=CN(C)N=C2C(=O)[O-])=CC(OC)=C1OCC1CC1	REAL300018664899	0	55	0.0	-63.22	448.16	9.07	-54.15
COC1=CC(CC[NH2+]CC2=CC=C(C(=O)[O-])C=N2)=CC(OC)=C1OCC1CC1	REAL300018664900	0	54	0.0	-82.76	443.36	9.41	-73.35
COC1=CC(CC[NH2+]CC2=CC(C(=O)[O-])=NN2C)=CC(OC)=C1OCC1CC1	REAL300018664901	0	55	0.0	-94.50	449.93	8.94	-85.56
COC1=CC(CC[NH2+]C2CC(CCC(=O)[O-])C2)=CC(OC)=C1OCC1CC1	REAL300018664902	0	58	0.0	-78.76	458.05	11.05	-67.71
COC1=CC(CC[NH2+]CC2=CC=C(C(=O)[O-])N=C2)=CC(OC)=C1OCC1CC1	REAL300018664903	0	54	0.0	-94.99	443.93	9.44	-85.55
COC1=CC(CC[NH2+]C[C@H]2CC[C@@H](C(=O)[O-])C2)=CC(OC)=C1OCC1CC1	REAL300018664904	0	58	0.0	-83.65	451.23	10.91	-72.74
O=C([O-])C1=CC=C(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)C=C1	REAL300018664905	0	47	0.0	-82.89	360.13	10.01	-72.88
CC1=C(C(=O)[O-])C=C(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)O1	REAL300018664906	0	47	0.0	-72.87	361.18	8.97	-63.90
O=C([O-])C1=C(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)C=CO1	REAL300018664907	0	44	0.0	-50.79	335.79	8.15	-42.64
O=C([O-])CN1CCC([NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)CC1	REAL300018664908	0	52	0.0	-67.64	371.17	7.15	-60.49
O=C([O-])C1=COC(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)=C1	REAL300018664909	0	44	0.0	-73.23	343.19	8.26	-64.97
O=C([O-])C1CCC([NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)CC1	REAL300018664910	0	50	0.0	-67.96	356.40	9.23	-58.73
O=C([O-])CN1C=C(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)N=N1	REAL300018664911	0	46	0.0	-69.47	356.87	6.85	-62.62
O=C([O-])C1=CC=C(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)O1	REAL300018664912	0	44	0.0	-70.67	342.94	8.50	-62.17
O=C([O-])C1=CC=C(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)O1	REAL300018664913	0	44	0.0	-70.67	342.94	8.50	-62.17
CC(C)(CC[NH2+]CC1(C2=CC=CC(F)=C2)CCOCC1)C(=O)[O-]	REAL300018664914	0	49	0.0	-64.86	355.26	8.76	-56.10
O=C([O-])C1CCC([NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)CC1	REAL300018664915	0	50	0.0	-67.96	356.40	9.23	-58.73
O=C([O-])C1=CC=CC(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)=C1	REAL300018664916	0	47	0.0	-71.95	360.31	9.98	-61.97
O=C([O-])C1=NNC(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)=C1	REAL300018664917	0	44	0.0	-79.87	341.53	6.46	-73.41
O=C([O-])CCC[NH+]1CCC([NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)CC1	REAL300018664918	0	59	1.0	-119.65	417.56	10.75	-108.90
O=C([O-])CCCN1CCC([NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)CC1	REAL300018664918	1	58	0.0	-71.09	412.44	8.28	-62.81
CC1=NN(CCC(=O)[O-])C(C)=C1C[NH2+]CC1(C2=CC=CC(F)=C2)CCOCC1	REAL300018664919	0	56	0.0	-73.70	424.48	9.74	-63.96
O=C([O-])COC1=CC=C(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)C=C1	REAL300018664920	0	51	0.0	-80.98	391.19	10.28	-70.70
O=C([O-])COC1=CC=C(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)C=C1	REAL300018664921	0	51	0.0	-80.98	391.19	10.28	-70.70
O=C([O-])C1=CC(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)=CS1	REAL300018664922	0	44	0.0	-75.42	350.67	9.06	-66.36
O=C([O-])CC1CCC([NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)CC1	REAL300018664923	0	53	0.0	-68.22	374.79	9.88	-58.34
O=C([O-])C1=NOC(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)=C1	REAL300018664924	0	43	0.0	-79.64	337.34	7.55	-72.09
O=C([O-])C1=CC=CC(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)=N1	REAL300018664925	0	46	0.0	-69.00	355.96	8.17	-60.83
O=C([O-])C1=NOC(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)=C1	REAL300018664926	0	43	0.0	-79.64	337.34	7.55	-72.09
CC([NH2+]CC1(C2=CC=CC(F)=C2)CCOCC1)C1CC1C(=O)[O-]	REAL300018664927	0	47	0.0	-47.56	334.75	8.63	-38.93
O=C([O-])CC1CC([NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)C1	REAL300018664928	0	47	0.0	-63.22	345.05	8.85	-54.37
CC(OC1=CC=C(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)C=C1)C(=O)[O-]	REAL300018664929	0	54	0.0	-81.34	409.86	10.93	-70.41
CC1CC([NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)CCC1C(=O)[O-]	REAL300018664930	0	53	0.0	-58.74	366.83	9.55	-49.19
O=C([O-])C=CC1=CC=C(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)O1	REAL300018664931	0	48	0.0	-81.94	377.43	8.09	-73.85
O=C([O-])C(F)(F)C1CCCC([NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)C1	REAL300018664932	0	53	0.0	-66.75	387.68	10.06	-56.69
O=C([O-])C(F)(F)C1CCC([NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)C1	REAL300018664933	0	50	0.0	-66.46	368.22	9.51	-56.95
CC1=C(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)C=C(C(=O)[O-])O1	REAL300018664934	0	47	0.0	-72.57	360.78	9.14	-63.43
CC1=C(C(=O)[O-])OC(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)=C1	REAL300018664935	0	47	0.0	-70.75	360.90	9.09	-61.66
O=C([O-])C1=CC=C(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)C=C1Cl	REAL300018664936	0	47	0.0	-81.97	372.63	10.39	-71.58
CC(CC(C)(C)CC(=O)[O-])[NH2+]CC1(C2=CC=CC(F)=C2)CCOCC1	REAL300018664937	0	55	0.0	-56.28	374.11	10.16	-46.12
CC1C(CC(=O)[O-])CCC1[NH2+]CC1(C2=CC=CC(F)=C2)CCOCC1	REAL300018664938	0	53	0.0	-68.68	379.13	9.89	-58.79
CC1(C(=O)[O-])CC([NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)C1	REAL300018664939	0	47	0.0	-52.00	342.39	8.57	-43.43
CN1C=C(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)C(C(=O)[O-])=N1	REAL300018664940	0	47	0.0	-60.04	358.33	7.74	-52.30
CCC1=C(C(=O)[O-])C=C(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)O1	REAL300018664941	0	50	0.0	-73.38	382.66	9.76	-63.62
O=C([O-])CCCC1CCCC([NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)C1	REAL300018664942	0	59	0.0	-73.36	418.65	11.42	-61.94
CC(CCCC(C)(C)C(=O)[O-])[NH2+]CC1(C2=CC=CC(F)=C2)CCOCC1	REAL300018664943	0	58	0.0	-71.55	412.22	10.92	-60.63
O=C([O-])C1=CC=C(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)N=C1	REAL300018664944	0	46	0.0	-72.41	355.26	8.16	-64.25
O=C([O-])C1(C2=CC=CC=C2)CC([NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)C1	REAL300018664945	0	54	0.0	-57.57	399.60	11.44	-46.13
CN1N=C(C(=O)[O-])C=C1C[NH2+]CC1(C2=CC=CC(F)=C2)CCOCC1	REAL300018664946	0	47	0.0	-86.96	361.99	7.67	-79.29
O=C([O-])CCC1=CC=C(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)O1	REAL300018664947	0	50	0.0	-71.68	384.92	9.88	-61.80
O=C([O-])C1=CC(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)=CC=C1F	REAL300018664948	0	47	0.0	-84.19	364.68	10.03	-74.16
O=C([O-])CCC1CC([NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)C1	REAL300018664949	0	50	0.0	-65.54	369.01	9.73	-55.81
O=C([O-])C1=C2N=CC(C[NH2+]CC3(C4=CC=CC(F)=C4)CCOCC3)=CN2N=C1	REAL300018664950	0	49	0.0	-101.44	382.93	8.95	-92.49
O=C([O-])C1=CC=C(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)C=N1	REAL300018664951	0	46	0.0	-85.13	355.84	8.21	-76.92
O=C([O-])C1=CC(F)=C(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)C(F)=C1	REAL300018664952	0	47	0.0	-66.16	370.87	10.04	-56.12
O=C([O-])C1=CN2C(C[NH2+]CC3(C4=CC=CC(F)=C4)CCOCC3)=CN=C2C=C1	REAL300018664953	0	50	0.0	-63.65	386.98	10.42	-53.23
CC1=CC(C(=O)[O-])=NC=C1C[NH2+]CC1(C2=CC=CC(F)=C2)CCOCC1	REAL300018664954	0	49	0.0	-83.16	368.50	8.66	-74.50
O=C([O-])[C@@H]1CC[C@H](C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)C1	REAL300018664955	0	50	0.0	-75.11	363.78	9.63	-65.48
O=C([O-])C1=CN=C2C(C[NH2+]CC3(C4=CC=CC(F)=C4)CCOCC3)=CC=CN12	REAL300018664956	0	50	0.0	-79.50	385.80	9.72	-69.78
O=C([O-])[C@H]1C[C@H](N2C=CC(C[NH2+]CC3(C4=CC=CC(F)=C4)CCOCC3)=N2)C1	REAL300018664957	0	54	0.0	-71.41	407.12	9.61	-61.80
O=C([O-])[C@H]1C[C@H](N2N=CC=C2C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)C1	REAL300018664958	0	54	0.0	-89.99	407.95	9.89	-80.10
O=C([O-])C1=CC=C(O)C(C[NH2+]CC2(C3=CC=CC(F)=C3)CCOCC2)=C1	REAL300018664959	0	48	0.0	-73.61	367.70	7.41	-66.20
O=C([O-])C1=CC=C(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)C=C1	REAL300018664960	0	38	-1.0	-53.25	349.80	9.06	-44.19
O=C([O-])C1=CC=C(C[NH2+]CC2=NOC(C3=CC=CC(Cl)=C3)=C2)C=C1	REAL300018664960	1	39	0.0	-85.02	352.96	10.41	-74.61
CC1=C(C(=O)[O-])C=C(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)O1	REAL300018664961	0	38	-1.0	-52.86	350.86	8.03	-44.83
O=C([O-])C1=C(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)C=CO1	REAL300018664962	0	35	-1.0	-58.53	329.20	7.28	-51.25
O=C([O-])CN1CCC([NH2+]CC2=NOC(C3=CC=CC(Cl)=C3)=C2)CC1	REAL300018664963	0	44	0.0	-69.70	365.38	7.65	-62.05
O=C([O-])C[NH+]1CCC(NCC2=NOC(C3=CC=CC(Cl)=C3)=C2)CC1	REAL300018664963	1	44	0.0	-36.22	365.85	8.62	-27.60
O=C([O-])C1=COC(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)=C1	REAL300018664964	0	35	-1.0	-52.29	332.87	7.30	-44.99
O=C([O-])C1CCC([NH2+]CC2=NOC(C3=CC=CC(Cl)=C3)=C2)CC1	REAL300018664965	0	42	0.0	-71.25	352.15	9.78	-61.47
O=C([O-])CN1C=C(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)N=N1	REAL300018664966	0	37	-1.0	-51.67	346.55	5.88	-45.79
O=C([O-])C1=CC=C(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)O1	REAL300018664967	0	35	-1.0	-52.46	332.61	7.55	-44.91
O=C([O-])C1=CC=C(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)O1	REAL300018664968	0	35	-1.0	-52.46	332.61	7.55	-44.91
CC(C)(CC[NH2+]CC1=NOC(C2=CC=CC(Cl)=C2)=C1)C(=O)[O-]	REAL300018664969	0	41	0.0	-66.55	348.49	9.20	-57.35
O=C([O-])C1CCC([NH2+]CC2=NOC(C3=CC=CC(Cl)=C3)=C2)CC1	REAL300018664970	0	42	0.0	-71.25	352.15	9.78	-61.47
O=C([O-])C1=CC=CC(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)=C1	REAL300018664971	0	38	-1.0	-54.93	349.81	9.05	-45.88
O=C([O-])C1=CC=CC(C[NH2+]CC2=NOC(C3=CC=CC(Cl)=C3)=C2)=C1	REAL300018664971	1	39	0.0	-78.70	352.96	10.40	-68.30
O=C([O-])C1=NNC(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)=C1	REAL300018664972	0	35	-1.0	-55.66	331.21	5.49	-50.17
O=C([O-])CCC[NH+]1CCC(NCC2=NOC(C3=CC=CC(Cl)=C3)=C2)CC1	REAL300018664973	0	50	0.0	-59.19	408.80	9.98	-49.21
CC1=NN(CCC(=O)[O-])C(C)=C1CNCC1=NOC(C2=CC=CC(Cl)=C2)=C1	REAL300018664974	0	47	-1.0	-48.44	413.13	8.76	-39.68
O=C([O-])COC1=CC=C(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)C=C1	REAL300018664975	0	42	-1.0	-50.12	380.86	9.34	-40.78
O=C([O-])COC1=CC=C(C[NH2+]CC2=NOC(C3=CC=CC(Cl)=C3)=C2)C=C1	REAL300018664975	1	43	0.0	-82.56	384.02	10.68	-71.88
O=C([O-])COC1=CC=C(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)C=C1	REAL300018664976	0	42	-1.0	-50.12	380.86	9.34	-40.78
O=C([O-])COC1=CC=C(C[NH2+]CC2=NOC(C3=CC=CC(Cl)=C3)=C2)C=C1	REAL300018664976	1	43	0.0	-82.56	384.02	10.68	-71.88
O=C([O-])C1=CC(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)=CS1	REAL300018664977	0	35	-1.0	-51.69	340.34	8.11	-43.58
O=C([O-])C1=CC(C[NH2+]CC2=NOC(C3=CC=CC(Cl)=C3)=C2)=CS1	REAL300018664977	1	36	0.0	-73.40	343.50	9.46	-63.94
O=C([O-])CC1CCC([NH2+]CC2=NOC(C3=CC=CC(Cl)=C3)=C2)CC1	REAL300018664978	0	45	0.0	-70.36	369.22	10.41	-59.95
O=C([O-])C1=NOC(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)=C1	REAL300018664979	0	34	-1.0	-53.27	327.02	6.59	-46.68
O=C([O-])C1=CC=CC(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)=N1	REAL300018664980	0	37	-1.0	-56.85	345.64	7.22	-49.63
O=C([O-])C1=NOC(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)=C1	REAL300018664981	0	34	-1.0	-53.27	327.02	6.59	-46.68
CC([NH2+]CC1=NOC(C2=CC=CC(Cl)=C2)=C1)C1CC1C(=O)[O-]	REAL300018664982	0	39	0.0	-43.93	338.39	9.39	-34.54
O=C([O-])CC1CC([NH2+]CC2=NOC(C3=CC=CC(Cl)=C3)=C2)C1	REAL300018664983	0	39	0.0	-65.45	339.84	9.37	-56.08
O=C([O-])CC1CC(NCC2=NOC(C3=CC=CC(Cl)=C3)=C2)C1	REAL300018664983	1	38	-1.0	-47.89	337.42	8.14	-39.75
CC(OC1=CC=C(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)C=C1)C(=O)[O-]	REAL300018664984	0	45	-1.0	-50.59	398.74	9.93	-40.66
CC(OC1=CC=C(C[NH2+]CC2=NOC(C3=CC=CC(Cl)=C3)=C2)C=C1)C(=O)[O-]	REAL300018664984	1	46	0.0	-83.40	401.89	11.28	-72.12
CC1CC([NH2+]CC2=NOC(C3=CC=CC(Cl)=C3)=C2)CCC1C(=O)[O-]	REAL300018664985	0	45	0.0	-59.69	361.60	10.08	-49.61
O=C([O-])C=CC1=CC=C(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)O1	REAL300018664986	0	39	-1.0	-56.17	367.11	7.15	-49.02
O=C([O-])C(F)(F)C1CCCC([NH2+]CC2=NOC(C3=CC=CC(Cl)=C3)=C2)C1	REAL300018664987	0	45	0.0	-67.02	375.46	10.77	-56.25
O=C([O-])C(F)(F)C1CCC([NH2+]CC2=NOC(C3=CC=CC(Cl)=C3)=C2)C1	REAL300018664988	0	42	0.0	-67.30	365.75	10.11	-57.19
CC1=C(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)C=C(C(=O)[O-])O1	REAL300018664989	0	38	-1.0	-53.22	351.84	8.20	-45.02
CC1=C(C(=O)[O-])OC(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)=C1	REAL300018664990	0	38	-1.0	-52.09	350.58	8.14	-43.95
O=C([O-])C1=CC=C(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)C=C1Cl	REAL300018664991	0	38	-1.0	-51.70	362.32	9.45	-42.25
O=C([O-])C1=CC=C(C[NH2+]CC2=NOC(C3=CC=CC(Cl)=C3)=C2)C=C1Cl	REAL300018664991	1	39	0.0	-84.05	365.47	10.79	-73.26
CC(CC(C)(C)CC(=O)[O-])[NH2+]CC1=NOC(C2=CC=CC(Cl)=C2)=C1	REAL300018664992	0	47	0.0	-60.23	371.62	10.59	-49.64
CC1C(CC(=O)[O-])CCC1[NH2+]CC1=NOC(C2=CC=CC(Cl)=C2)=C1	REAL300018664993	0	45	0.0	-70.92	374.78	10.51	-60.41
CC1(C(=O)[O-])CC([NH2+]CC2=NOC(C3=CC=CC(Cl)=C3)=C2)C1	REAL300018664994	0	39	0.0	-60.15	338.08	9.12	-51.03
CN1C=C(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)C(C(=O)[O-])=N1	REAL300018664995	0	38	-1.0	-66.94	351.07	6.86	-60.08
CCC1=C(C(=O)[O-])C=C(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)O1	REAL300018664996	0	41	-1.0	-55.14	372.35	8.80	-46.34
O=C([O-])CCCC1CCCC([NH2+]CC2=NOC(C3=CC=CC(Cl)=C3)=C2)C1	REAL300018664997	0	51	0.0	-73.96	406.62	12.16	-61.80
CC(CCCC(C)(C)C(=O)[O-])[NH2+]CC1=NOC(C2=CC=CC(Cl)=C2)=C1	REAL300018664998	0	50	0.0	-73.65	405.45	11.36	-62.29
O=C([O-])C1=CC=C(CNCC2=NOC(C3=CC=CC(Cl)=C3)=C2)N=C1	REAL300018664999	0	37	-1.0	-49.36	344.95	7.22	-42.14
O=C([O-])C1(C2=CC=CC=C2)CC([NH2+]CC2=NOC(C3=CC=CC(Cl)=C3)=C2)C1	REAL300018665000	0	46	0.0	-48.13	388.89	12.22	-35.91
CC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1F	REAL300018669112	0	44	0.0	-67.99	369.59	10.67	-57.32
CC1(C)CCCCC1[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669113	0	50	0.0	-50.82	362.86	10.17	-40.65
O=C([O-])C(CCCC[NH2+]CC1=CC(Cl)=CC=C1[N+](=O)[O-])CC(F)(F)F	REAL300018669115	0	43	0.0	-68.18	379.01	11.03	-57.15
CC(C)=CCCC(C)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669116	0	50	0.0	-62.38	391.78	11.07	-51.31
CC1(C)CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC(C)(C)C1	REAL300018669117	0	56	0.0	-54.07	406.62	11.04	-43.03
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669118	0	54	0.0	-68.89	431.74	12.13	-56.76
COC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(Cl)=C1OC	REAL300018669119	0	49	0.0	-69.29	417.48	9.75	-59.54
O=C([O-])C(CCCC[NH2+]CC1=CC=C(C2=CC=CS2)C=C1)CC(F)(F)F	REAL300018669120	0	48	0.0	-68.06	410.23	12.58	-55.48
O=C([O-])C(CCCC[NH2+]CC1=CC2=CC=CC=C2S1)CC(F)(F)F	REAL300018669121	0	44	0.0	-65.62	379.82	11.49	-54.13
CC(C)OC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1	REAL300018669122	0	51	0.0	-66.81	412.50	10.85	-55.96
CC1=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CC=C1F	REAL300018669123	0	44	0.0	-69.51	369.15	10.64	-58.87
CC1CCC(C)C([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1	REAL300018669124	0	50	0.0	-61.78	372.85	10.39	-51.39
O=C([O-])C(CCCC[NH2+]CC1=C2NC=CC2=CC=C1)CC(F)(F)F	REAL300018669125	0	45	0.0	-66.73	373.79	9.95	-56.78
O=C([O-])C(CCCC[NH2+]CC1=CSC([N+](=O)[O-])=C1)CC(F)(F)F	REAL300018669126	0	40	0.0	-77.79	362.47	9.74	-68.05
O=C([O-])C(CCCC[NH2+]CC1=CC=CC=C1N1CCOCC1)CC(F)(F)F	REAL300018669127	0	54	0.0	-64.52	426.99	9.51	-55.01
CC1CC(C)CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1	REAL300018669128	0	50	0.0	-63.40	375.96	10.29	-53.11
CC(C)CC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1	REAL300018669129	0	53	0.0	-64.53	424.06	12.63	-51.90
CC1=CC=C(C2=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C2)C=C1	REAL300018669130	0	54	0.0	-67.44	438.04	14.03	-53.41
CC1=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CC(C)=C1	REAL300018669131	0	47	0.0	-64.51	385.24	11.27	-53.24
COC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1[N+](=O)[O-]	REAL300018669132	0	47	0.0	-82.45	397.95	10.68	-71.77
O=C([O-])C(CCCC[NH2+]CC1=CC(Cl)=CC(Cl)=C1)CC(F)(F)F	REAL300018669133	0	41	0.0	-69.34	375.89	10.95	-58.39
CC1=CC=CC(C)=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669134	0	47	0.0	-63.60	376.01	11.03	-52.57
CC1=CC=CC=C1C1=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669135	0	54	0.0	-67.48	438.93	14.04	-53.44
O=C([O-])C(CCCC[NH2+]CC1=CC=CC(OC(F)F)=C1)CC(F)(F)F	REAL300018669136	0	45	0.0	-69.94	382.13	9.54	-60.40
CCOC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1OCC	REAL300018669137	0	55	0.0	-70.97	445.33	11.00	-59.97
O=C([O-])C(CCCC[NH2+]CC1=NC=CS1)CC(F)(F)F	REAL300018669138	0	37	0.0	-65.12	327.66	7.10	-58.02
CC(C)C1CCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC1	REAL300018669139	0	53	0.0	-62.74	391.22	11.29	-51.45
O=C([O-])C(CCCC[NH2+]CC1=CN=CN=C1)CC(F)(F)F	REAL300018669140	0	39	0.0	-71.46	332.06	7.95	-63.51
O=C([O-])C(CCCC[NH2+]CC1=CC=C2OC(F)(F)OC2=C1)CC(F)(F)F	REAL300018669141	0	44	0.0	-75.25	382.48	9.06	-66.19
O=C([O-])C(CCCC[NH2+]CC1=CC=NC2=CC=CC=C12)CC(F)(F)F	REAL300018669142	0	46	0.0	-72.01	378.87	10.21	-61.80
O=C([O-])C(CCCC[NH2+]CC1=CC=CC(OC(F)(F)F)=C1)CC(F)(F)F	REAL300018669143	0	45	0.0	-69.60	388.43	9.74	-59.86
CS(=O)(=O)C1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1	REAL300018669144	0	47	0.0	-76.66	403.55	7.48	-69.18
CC(CCOCC1=CC=CC=C1)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669145	0	54	0.0	-65.16	433.86	11.37	-53.79
O=C([O-])C(CCCC[NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)CC(F)(F)F	REAL300018669146	0	48	0.0	-69.04	402.87	12.24	-56.80
CC(C)CCCC(C)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669147	0	52	0.0	-61.80	400.04	11.10	-50.70
CCCCC(CC)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669148	0	49	0.0	-61.39	378.75	10.45	-50.94
COC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C2=CC=CC=C12	REAL300018669149	0	51	0.0	-68.57	412.19	11.45	-57.12
CCC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])S1	REAL300018669150	0	44	0.0	-62.81	376.02	10.63	-52.18
O=C([O-])C(CCCC[NH2+]CC1=CCCOC1)CC(F)(F)F	REAL300018669151	0	43	0.0	-65.09	349.86	7.78	-57.31
CN1C2=CC=CC=C2N=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669152	0	47	0.0	-71.79	389.28	10.30	-61.49
O=C([O-])C(CCCC[NH2+]CC1=CC=C2OCCC2=C1)CC(F)(F)F	REAL300018669153	0	46	0.0	-69.10	378.76	9.80	-59.30
O=C([O-])C(CCCC[NH2+]CC1=CSC(Br)=C1)CC(F)(F)F	REAL300018669154	0	38	0.0	-67.90	354.08	9.62	-58.28
O=C([O-])C(CCCC[NH2+]CC1=CC=C(N2CCCC2)N=C1)CC(F)(F)F	REAL300018669155	0	52	0.0	-68.56	416.34	9.85	-58.71
CS(=O)(=O)NC1=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669156	0	49	0.0	-77.34	416.48	6.67	-70.67
O=C([O-])C(CCCC[NH2+]CC1=CN=CS1)CC(F)(F)F	REAL300018669157	0	37	0.0	-67.05	327.62	7.21	-59.84
O=C([O-])C(CCCC[NH2+]CC1=C2C=CNC2=CC=C1)CC(F)(F)F	REAL300018669158	0	45	0.0	-63.78	373.60	9.96	-53.82
CN1C=NC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669159	0	41	0.0	-70.28	343.02	9.10	-61.18
O=C([O-])C(CCCC[NH2+]CC1=CC=C2C=CNC2=C1)CC(F)(F)F	REAL300018669160	0	45	0.0	-67.32	373.79	9.97	-57.35
CC1=NN(C)C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669161	0	44	0.0	-70.84	364.98	8.09	-62.75
CC(CC1=CC=CS1)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669162	0	44	0.0	-60.71	367.99	10.41	-50.30
O=C([O-])C(CCCC[NH2+]CC1=CC=CC2=C1OC(F)(F)O2)CC(F)(F)F	REAL300018669163	0	44	0.0	-70.87	382.43	9.05	-61.82
CC1=CC(F)=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669164	0	44	0.0	-68.16	363.61	10.64	-57.52
CC1(C)CCC2=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CC=C2O1	REAL300018669165	0	55	0.0	-67.82	433.49	11.78	-56.04
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669166	0	56	0.0	-62.54	422.47	12.90	-49.64
CN(C)C1=CC=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669167	0	49	0.0	-61.59	395.59	9.96	-51.63
O=C([O-])C(CCCC[NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)CC(F)(F)F	REAL300018669168	0	50	0.0	-69.75	411.65	11.59	-58.16
O=C([O-])C(CCCC[NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)CC(F)(F)F	REAL300018669169	0	50	0.0	-71.30	412.29	11.61	-59.69
O=C([O-])C(CCCC[NH2+]CC1=CSC=N1)CC(F)(F)F	REAL300018669170	0	37	0.0	-62.49	327.04	6.95	-55.54
O=C([O-])C(CCCCNCC1=CSC=N1)CC(F)(F)F	REAL300018669170	1	36	-1.0	-47.86	324.32	5.60	-42.26
O=C([O-])C(CCCC[NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1)CC(F)(F)F	REAL300018669171	0	50	0.0	-71.93	423.76	8.44	-63.49
O=C([O-])C(CCCC[NH2+]C1CCN(C2=CN=CC=N2)CC1)CC(F)(F)F	REAL300018669172	0	51	0.0	-69.75	402.32	7.78	-61.97
O=C([O-])C(CCCC[NH2+]C1CCN(CC2=CC=CC=N2)CC1)CC(F)(F)F	REAL300018669173	0	55	0.0	-67.37	430.46	8.69	-58.68
O=C([O-])C(CCCC[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)CC(F)(F)F	REAL300018669174	0	48	0.0	-73.12	408.11	11.24	-61.88
CC1=NNC(C)=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669175	0	44	0.0	-67.97	362.90	7.48	-60.49
CC(C)(C)N1C=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=N1	REAL300018669176	0	50	0.0	-67.57	405.19	9.76	-57.81
CN1N=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669177	0	41	0.0	-70.50	343.05	7.51	-62.99
COC1=CC=CC(C2=NNC=C2C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669178	0	52	0.0	-70.16	428.35	9.12	-61.04
O=C([O-])C(CCCC[NH2+]CC1=CN=C(N2CCCC2)N=C1)CC(F)(F)F	REAL300018669179	0	51	0.0	-72.70	411.89	9.84	-62.86
C[NH+](C)CCOC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1	REAL300018669180	0	57	1.0	-102.41	450.67	11.63	-90.78
CC(C)C1=NN(C)C=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669181	0	50	0.0	-68.50	407.64	9.59	-58.91
COCCOC1=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669182	0	52	0.0	-67.91	427.41	9.44	-58.47
COC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1Cl	REAL300018669183	0	45	0.0	-70.68	387.95	9.79	-60.89
O=C([O-])C(CCCC[NH2+]CC1=CSC(C2=CC=CC=N2)=N1)CC(F)(F)F	REAL300018669184	0	46	0.0	-66.02	402.69	8.87	-57.15
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669185	0	53	0.0	-67.87	423.82	11.51	-56.36
COC1=NC=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669186	0	44	0.0	-65.43	368.20	6.72	-58.71
O=C([O-])C(CCCC[NH2+]CC1=CC=C(Br)C=N1)CC(F)(F)F	REAL300018669187	0	40	0.0	-65.52	358.72	8.72	-56.80
O=C([O-])C(CCCC[NH2+]CC1=CN=C(N2CCOCC2)S1)CC(F)(F)F	REAL300018669188	0	50	0.0	-68.44	416.11	7.26	-61.18
O=C([O-])C(CCCC[NH2+]CC1=CC=CC2=NC=CC=C12)CC(F)(F)F	REAL300018669189	0	46	0.0	-71.94	378.99	10.21	-61.73
CC1=NC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])S1	REAL300018669190	0	40	0.0	-66.80	349.57	7.93	-58.87
O=C([O-])C(CCCC[NH2+]CC1=CC=CC2=C1OCCO2)CC(F)(F)F	REAL300018669191	0	47	0.0	-65.04	385.36	9.15	-55.89
O=C([O-])C(CCCC[NH2+]CC1=CC=CC2=C1OCCCO2)CC(F)(F)F	REAL300018669192	0	50	0.0	-68.27	402.68	9.98	-58.29
O=C([O-])C(CCCC[NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)CC(F)(F)F	REAL300018669193	0	48	0.0	-58.56	396.24	12.05	-46.51
O=C([O-])C(CCCC[NH2+]C1CC(C2=CC=CC=C2Cl)C1)CC(F)(F)F	REAL300018669194	0	48	0.0	-64.59	398.90	12.14	-52.45
O=C([O-])C(CCCC[NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1)CC(F)(F)F	REAL300018669195	0	49	0.0	-73.75	412.03	11.24	-62.51
O=C([O-])C(CCCC[NH2+]CC1=CN=C(N2CCOCC2)N=C1)CC(F)(F)F	REAL300018669196	0	52	0.0	-73.59	420.57	8.32	-65.27
CCCN1C2=CC=CC=C2N=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669197	0	53	0.0	-67.10	428.27	12.02	-55.08
CCCOC1=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669198	0	51	0.0	-65.51	415.73	10.99	-54.52
CC(CN1C=NC=N1)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669199	0	43	0.0	-65.12	351.71	10.34	-54.78
C#CCCOC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1	REAL300018669200	0	50	0.0	-67.81	421.06	11.49	-56.32
O=C([O-])C(CCCC[NH2+]CC1=CC(C2=CC=CC=C2)=CS1)CC(F)(F)F	REAL300018669201	0	48	0.0	-66.35	408.92	12.54	-53.81
CC1=C2C=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=NC2=NN1	REAL300018669202	0	46	0.0	-78.65	385.49	8.47	-70.18
CC1=NC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=N1	REAL300018669203	0	42	0.0	-71.79	354.34	7.94	-63.85
O=C([O-])C(CCCC[NH2+]CC1=CC=CC(OC2CCCC2)=C1)CC(F)(F)F	REAL300018669204	0	55	0.0	-65.70	437.23	12.17	-53.53
CCC1=NC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])S1	REAL300018669205	0	43	0.0	-66.36	370.61	8.66	-57.70
O=C([O-])C(CCCC[NH2+]CC1=CC=CC=C1N1C=NC=N1)CC(F)(F)F	REAL300018669206	0	47	0.0	-62.20	387.19	13.05	-49.15
CN1C=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C2=CC=CN=C2)=N1	REAL300018669207	0	50	0.0	-65.86	416.79	9.33	-56.53
CN1C=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C2=CC=NC=C2)=N1	REAL300018669208	0	50	0.0	-68.35	416.80	9.36	-58.99
O=C([O-])C(CCCC[NH2+]CC1=CN=C2C=CC=CN12)CC(F)(F)F	REAL300018669209	0	44	0.0	-72.41	369.27	10.39	-62.02
CN(C)C1=NC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])S1	REAL300018669210	0	45	0.0	-66.35	384.49	8.88	-57.47
CC(C)OC1=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669211	0	51	0.0	-66.06	411.71	10.79	-55.27
CC(C)C1=NC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CS1	REAL300018669212	0	46	0.0	-62.00	390.20	8.98	-53.02
O=C([O-])C(CCCC[NH2+]CC1=CSC(C2CC2)=N1)CC(F)(F)F	REAL300018669213	0	44	0.0	-62.82	379.32	9.19	-53.63
CCC1=NC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CS1	REAL300018669214	0	43	0.0	-62.52	370.92	8.43	-54.09
CC(CCC1=CC=CC(F)=C1)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669215	0	50	0.0	-69.81	406.24	12.15	-57.66
CC1=CC=CC(CCC(C)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669216	0	53	0.0	-66.08	421.24	12.74	-53.34
CC1=CC=C(CCC(C)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1	REAL300018669217	0	53	0.0	-65.45	421.24	12.75	-52.70
O=C([O-])C(CCCC[NH2+]C1CCC(F)(F)CC1)CC(F)(F)F	REAL300018669218	0	44	0.0	-69.41	352.44	9.46	-59.95
CC(C1=CC=CC=C1)N1CCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1	REAL300018669219	0	56	0.0	-63.76	437.10	10.50	-53.26
O=C([O-])C(CCCC[NH2+]C1CC[NH+](CC2CC2)CC1)CC(F)(F)F	REAL300018669220	0	54	1.0	-117.92	409.52	11.38	-106.54
O=C([O-])C(CCCC[NH2+]C1CCN(CC2CC2)CC1)CC(F)(F)F	REAL300018669220	1	53	0.0	-64.28	409.35	9.18	-55.10
CC(C)(C)C1=NC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CS1	REAL300018669221	0	49	0.0	-61.83	409.13	9.49	-52.34
O=C([O-])C(CCCC[NH2+]CC1=CSC(C2=CSC=C2)=N1)CC(F)(F)F	REAL300018669222	0	44	0.0	-64.11	398.75	9.69	-54.42
O=C([O-])C(CCCC[NH2+]CC1=CC2=NC=CN=C2C=C1)CC(F)(F)F	REAL300018669223	0	45	0.0	-73.58	378.47	8.36	-65.22
O=C([O-])C(CCCC[NH2+]CC1=CC=CC=C1OC1CCCC1)CC(F)(F)F	REAL300018669224	0	55	0.0	-61.48	436.14	12.21	-49.27
O=C([O-])C(CCCC[NH2+]CC1=CN2C=C(Cl)C=CC2=N1)CC(F)(F)F	REAL300018669225	0	44	0.0	-65.73	386.57	10.98	-54.75
CC(C)(C)C1=NC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])S1	REAL300018669226	0	49	0.0	-66.27	409.71	9.75	-56.52
CC(C)C[NH+]1CCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC1	REAL300018669227	0	56	1.0	-116.13	416.81	11.26	-104.87
CC1=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C(C)S1	REAL300018669228	0	44	0.0	-64.17	371.97	10.49	-53.68
CC1=CC=C(C2=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])S2)C=C1	REAL300018669229	0	51	0.0	-65.54	431.67	13.40	-52.14
CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1CCCC1	REAL300018669230	0	47	0.0	-62.18	356.19	9.86	-52.32
C#CCOC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1	REAL300018669231	0	47	0.0	-69.60	400.01	10.74	-58.86
O=C([O-])C(CCCC[NH2+]C1CCN(CC2=CC=NC=C2)CC1)CC(F)(F)F	REAL300018669232	0	55	0.0	-66.84	429.91	8.76	-58.08
CC(C)(C)[NH+]1CCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC1	REAL300018669233	0	56	1.0	-114.84	407.59	10.59	-104.25
COCCCOC1=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669234	0	55	0.0	-67.21	449.40	10.06	-57.15
COC1=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CC=C1SC	REAL300018669235	0	49	0.0	-70.96	411.34	10.29	-60.67
CCOCC1=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CC=C1OC	REAL300018669236	0	55	0.0	-65.76	446.46	10.17	-55.59
O=C([O-])C(CCCC[NH2+]CC1=CC(C2=CC=CC=C2)=NN1)CC(F)(F)F	REAL300018669237	0	48	0.0	-73.10	402.27	9.89	-63.21
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669238	0	50	0.0	-70.58	421.08	10.92	-59.66
C=CCCC(CC)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669239	0	47	0.0	-62.22	370.46	10.22	-52.00
CCN1C=CN=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669240	0	44	0.0	-65.76	364.61	9.21	-56.55
CCCC(CC1=CC=CC=C1)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669241	0	53	0.0	-61.66	416.74	12.69	-48.97
O=C([O-])C(CCCC[NH2+]CC1=CN(C2=CC=CC=C2)N=N1)CC(F)(F)F	REAL300018669242	0	47	0.0	-69.42	395.33	9.77	-59.65
O=C([O-])C(CCCCNCC1=CN(C2=CC=CC=C2)N=N1)CC(F)(F)F	REAL300018669242	1	46	-1.0	-51.98	392.61	8.42	-43.56
O=C([O-])C(CCCC[NH2+]CC1=NC(C2=CC=CC=C2)=CS1)CC(F)(F)F	REAL300018669243	0	47	0.0	-67.42	405.57	10.71	-56.71
CCN1N=C(C)C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1C	REAL300018669244	0	50	0.0	-67.97	406.13	9.59	-58.38
C=CCOC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1Cl	REAL300018669245	0	49	0.0	-70.87	422.71	11.30	-59.57
O=C([O-])C(CCCC[NH2+]CC1=CN=C(C2=CC=CC=C2)S1)CC(F)(F)F	REAL300018669246	0	47	0.0	-67.85	407.46	10.97	-56.88
C=CCC(C)C(C)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669247	0	47	0.0	-63.26	365.35	9.93	-53.33
COCCC(CC1=CC=CC(F)=C1)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669248	0	54	0.0	-68.25	428.85	10.91	-57.34
CC(C)CCC1CCCC1[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669249	0	56	0.0	-52.96	418.51	11.93	-41.03
CCCCC1CCCC1[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669250	0	53	0.0	-62.13	406.67	11.61	-50.52
COC1=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C2OC(C)CC2=C1	REAL300018669251	0	53	0.0	-64.60	429.30	9.84	-54.76
CN1N=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C2=CC=CC=C21	REAL300018669252	0	47	0.0	-67.41	392.37	9.86	-57.55
CN1C=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=N1	REAL300018669253	0	41	0.0	-63.75	345.74	7.67	-56.08
O=C([O-])C(CCCC[NH2+]CC1=C2C=CC=CC2=NN1)CC(F)(F)F	REAL300018669254	0	44	0.0	-74.74	369.32	8.56	-66.18
O=C([O-])C(CCCC[NH2+]CC1=NNC2=CC=CC=C21)CC(F)(F)F	REAL300018669254	1	44	0.0	-66.17	369.96	8.59	-57.58
CN(C)C1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1F	REAL300018669255	0	49	0.0	-71.25	403.78	9.51	-61.74
O=C([O-])C(CCCC[NH2+]CC1=NC=CN1CC(F)(F)F)CC(F)(F)F	REAL300018669256	0	44	0.0	-68.91	379.63	9.43	-59.48
CC1CCCCC1[NH+]1CCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC1	REAL300018669257	0	63	1.0	-117.28	446.69	12.67	-104.61
CC1(C)CC2=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CC=C2O1	REAL300018669258	0	52	0.0	-69.34	420.29	11.21	-58.13
CC1=NSC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669259	0	40	0.0	-69.03	349.42	8.38	-60.65
O=C([O-])C(CCCC[NH2+]CC1=COC(C2=CC=CC=C2)=N1)CC(F)(F)F	REAL300018669260	0	47	0.0	-66.17	399.08	8.38	-57.79
O=C([O-])C(CCCC[NH2+]CC1=CSC(C2=CC=CS2)=N1)CC(F)(F)F	REAL300018669261	0	44	0.0	-63.99	398.90	9.77	-54.22
CC(CC1=CSC=C1)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669262	0	44	0.0	-62.01	367.87	10.22	-51.79
O=C([O-])C(CCCC[NH2+]CC1CCCCCCC1)CC(F)(F)F	REAL300018669263	0	53	0.0	-64.76	385.10	11.13	-53.63
CC1=CSC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=N1	REAL300018669264	0	40	0.0	-65.20	349.45	7.69	-57.51
CC1=CC=CC(C2=NNC=C2C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669265	0	51	0.0	-65.85	420.01	10.48	-55.37
CC1=NC=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669266	0	43	0.0	-68.21	352.77	8.76	-59.45
CC(CSC(C)(C)C)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669267	0	50	0.0	-60.43	398.55	10.74	-49.69
CN(C)C1=NC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])N1C	REAL300018669268	0	49	0.0	-70.64	395.35	9.37	-61.27
O=C([O-])C(CCCC[NH2+]CC1=NC(C2=CC=CC=C2)=CN1)CC(F)(F)F	REAL300018669269	0	48	0.0	-69.55	401.79	10.27	-59.28
CC(C)OCC(C)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669270	0	47	0.0	-60.29	373.95	8.42	-51.87
CC(C)COC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1	REAL300018669271	0	54	0.0	-66.56	435.39	11.67	-54.89
COCCOC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1	REAL300018669272	0	52	0.0	-69.43	427.41	9.44	-59.99
COCC(CC(C)C)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669273	0	50	0.0	-58.93	388.23	8.76	-50.17
CC1(C)CCCC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1	REAL300018669274	0	53	0.0	-65.26	397.85	11.17	-54.09
CC1=CC(N(C)C)=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669275	0	52	0.0	-63.77	408.43	10.96	-52.81
CC1(C)CCCC1[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669276	0	47	0.0	-60.79	359.10	10.27	-50.52
O=C([O-])C(CCCC[NH2+]CC1=CC=C2CCCC2=C1)CC(F)(F)F	REAL300018669277	0	48	0.0	-65.11	388.41	11.87	-53.24
CC1=CC=CC=C1CC(C)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669278	0	50	0.0	-60.67	393.36	11.70	-48.97
CC1=CC=CC(CC(C)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669279	0	50	0.0	-61.72	399.08	11.96	-49.76
COC1=CC2=C(C=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])OCO2	REAL300018669280	0	48	0.0	-66.63	396.58	7.96	-58.67
COC1=CC(Cl)=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1OC	REAL300018669281	0	49	0.0	-65.64	413.40	9.64	-56.00
COC1=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])SC=C1	REAL300018669282	0	42	0.0	-60.33	362.55	8.35	-51.98
CC(C)COC1=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669283	0	54	0.0	-66.11	435.83	11.68	-54.43
O=C([O-])C(CCCC[NH2+]CC1=CC=C(F)C2=CC=CC=C12)CC(F)(F)F	REAL300018669284	0	47	0.0	-70.98	389.39	12.13	-58.85
O=C([O-])C(CCCC[NH2+]CCC1CCOCC1)CC(F)(F)F	REAL300018669285	0	48	0.0	-67.23	375.86	8.49	-58.74
O=C([O-])C(CCCC[NH2+]CC1CCSCC1)CC(F)(F)F	REAL300018669286	0	45	0.0	-68.80	363.01	10.00	-58.80
CC(C)COC1=CC=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669287	0	54	0.0	-61.65	434.41	11.75	-49.90
O=C([O-])C(CCCC[NH2+]CC1CCCCCC1)CC(F)(F)F	REAL300018669288	0	50	0.0	-64.36	375.35	10.66	-53.70
CC1(C)CC2=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C2O1	REAL300018669289	0	52	0.0	-62.56	419.73	11.16	-51.40
O=C([O-])C(CCCC[NH2+]CC1=C(Cl)C=NC=C1Cl)CC(F)(F)F	REAL300018669290	0	40	0.0	-61.88	365.89	8.99	-52.89
O=C([O-])C(CCCC[NH2+]CC1=NC2=C(CCCC2)S1)CC(F)(F)F	REAL300018669291	0	47	0.0	-64.50	390.95	9.69	-54.81
O=C([O-])C(CCCC[NH2+]CC1=CC=NC=C1Br)CC(F)(F)F	REAL300018669292	0	40	0.0	-64.20	353.24	8.75	-55.45
O=C([O-])C(CCCC[NH2+]CC1=CC=NC=C1Cl)CC(F)(F)F	REAL300018669293	0	40	0.0	-65.19	350.07	8.67	-56.52
CC(C)(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])N1CCOCC1	REAL300018669294	0	53	0.0	-63.10	395.23	6.84	-56.26
CCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1CCCC1	REAL300018669295	0	50	0.0	-63.04	374.53	10.59	-52.45
CC1=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=NN1C	REAL300018669296	0	44	0.0	-63.02	364.78	8.12	-54.90
CC(CC1=CC=C(F)C=C1Cl)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669297	0	47	0.0	-59.39	391.58	12.15	-47.24
CN1C=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300018669298	0	51	0.0	-65.58	421.75	11.12	-54.46
CCC1=NC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=N1	REAL300018669299	0	45	0.0	-71.44	375.38	8.53	-62.91
O=C([O-])C(CCCC[NH2+]CC1=CC=CC(N2C=CC=N2)=C1)CC(F)(F)F	REAL300018669300	0	48	0.0	-69.99	400.79	11.14	-58.85
CC1=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=NO1	REAL300018669301	0	40	0.0	-64.13	339.35	8.09	-56.04
CC1=CC(CNCCCCC(CC(F)(F)F)C(=O)[O-])=NO1	REAL300018669301	1	39	-1.0	-48.98	336.63	6.75	-42.23
CCN1C=NC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669302	0	44	0.0	-67.98	359.20	10.08	-57.90
CC1=NC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])N1C	REAL300018669303	0	44	0.0	-70.65	363.81	8.95	-61.70
O=C([O-])C(CCCC[NH2+]CC1=CC2=CC=NC=C2C=C1)CC(F)(F)F	REAL300018669304	0	46	0.0	-72.02	383.43	10.42	-61.60
O=C([O-])C(CCCC[NH2+]CC1=CC=CC2=NNC=C21)CC(F)(F)F	REAL300018669305	0	44	0.0	-74.17	368.99	8.66	-65.51
O=C([O-])C(CCCC[NH2+]CC1=CC=CC2=CNN=C21)CC(F)(F)F	REAL300018669306	0	44	0.0	-64.41	368.70	8.63	-55.78
O=C([O-])C(CCCC[NH2+]CC1=CN=C2CCCN12)CC(F)(F)F	REAL300018669307	0	45	0.0	-70.03	368.43	9.53	-60.50
CS(=O)(=O)N1CCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC1	REAL300018669308	0	49	0.0	-77.34	396.16	5.77	-71.57
O=C([O-])C(CCCC[NH2+]CC1=CC=C(F)C=N1)CC(F)(F)F	REAL300018669309	0	40	0.0	-66.10	343.80	8.20	-57.90
CC1=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])SC=N1	REAL300018669310	0	40	0.0	-66.44	345.95	7.68	-58.76
COC1=CC(F)=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669311	0	45	0.0	-68.87	378.34	9.31	-59.56
CC(CC1=CN=CC=N1)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669312	0	45	0.0	-62.01	365.38	8.33	-53.68
CC(C)(C)C1=NC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=N1	REAL300018669313	0	51	0.0	-71.37	414.50	9.91	-61.46
CC1=NOC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669314	0	40	0.0	-69.95	339.35	8.12	-61.83
CC1=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=CO1	REAL300018669315	0	41	0.0	-64.56	342.79	8.75	-55.81
CC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(Cl)=C1	REAL300018669316	0	44	0.0	-62.85	376.54	11.05	-51.80
COC1=CC=C(OC(F)F)C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669317	0	49	0.0	-66.12	409.79	8.86	-57.26
O=C([O-])C(CCCC[NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)CC(F)(F)F	REAL300018669318	0	43	0.0	-81.53	383.10	10.98	-70.55
O=C([O-])C(CCCC[NH2+]CCC1=CC=CC(Cl)=C1)CC(F)(F)F	REAL300018669319	0	44	0.0	-69.50	380.67	11.23	-58.27
O=C([O-])C(CCCC[NH2+]C1CCCC1C1=CC=CC=C1)CC(F)(F)F	REAL300018669320	0	51	0.0	-58.23	392.80	12.60	-45.63
O=C([O-])C(CCCC[NH2+]CC1=CC(Cl)=CC2=CC=CN=C21)CC(F)(F)F	REAL300018669321	0	46	0.0	-63.17	399.39	11.00	-52.17
O=C([O-])C(CCCC[NH2+]CC1=C(Cl)C=CC2=CC=CN=C21)CC(F)(F)F	REAL300018669322	0	46	0.0	-58.24	396.18	10.88	-47.36
O=C([O-])C(CCCC[NH2+]CC1=CC=C(F)C2=CC=CN=C12)CC(F)(F)F	REAL300018669323	0	46	0.0	-65.97	387.82	10.52	-55.45
O=C([O-])C(CCCC[NH2+]CC1=CC(F)=CC2=CC=CN=C21)CC(F)(F)F	REAL300018669324	0	46	0.0	-63.86	388.64	10.55	-53.31
O=C([O-])C(CCCC[NH2+]CC1=CC=C(Cl)C2=CC=CN=C12)CC(F)(F)F	REAL300018669325	0	46	0.0	-65.21	396.65	10.91	-54.30
CS(=O)C1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1	REAL300018669326	0	46	0.0	-76.67	394.64	8.54	-68.13
O=C([O-])C(CCCC[NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl)CC(F)(F)F	REAL300018669327	0	43	0.0	-73.31	382.90	11.11	-62.20
CC(C)CCN1C=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669328	0	54	0.0	-64.29	429.44	12.33	-51.96
CCC1=CC=C(C2=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])O2)C=C1	REAL300018669329	0	54	0.0	-66.38	446.00	13.30	-53.08
COC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(OC(F)F)=C1	REAL300018669330	0	49	0.0	-69.57	410.23	8.89	-60.68
CCC1CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CCO1	REAL300018669331	0	48	0.0	-65.99	374.85	8.55	-57.44
CC(C)C1CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CCO1	REAL300018669332	0	51	0.0	-66.03	391.86	9.08	-56.95
CCN1C=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300018669333	0	54	0.0	-67.82	443.76	12.00	-55.82
O=C([O-])C(CCCC[NH2+]CC1=CC=C2CCCCC2=C1)CC(F)(F)F	REAL300018669334	0	51	0.0	-64.37	405.13	12.43	-51.94
O=C([O-])C(CCCC[NH2+]C1CCC(C2CCCCC2)CC1)CC(F)(F)F	REAL300018669335	0	60	0.0	-63.13	432.84	13.17	-49.96
CC(C)CC(C)CC(C)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669336	0	55	0.0	-62.39	413.89	11.51	-50.88
CC1=CC=C(C(C)C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1	REAL300018669337	0	50	0.0	-66.60	399.85	11.91	-54.69
COC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1C(C)(C)C	REAL300018669338	0	57	0.0	-66.45	443.09	11.93	-54.52
COCC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])O1	REAL300018669339	0	45	0.0	-66.90	379.19	7.98	-58.92
CC(C)(C)OC1=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669340	0	54	0.0	-65.74	422.83	11.07	-54.67
CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1CCCCC1	REAL300018669341	0	53	0.0	-64.17	398.72	11.39	-52.78
NS(=O)(=O)C1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1	REAL300018669342	0	46	0.0	-77.39	396.61	4.91	-72.48
CCC(CC)(CC)C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669343	0	52	0.0	-61.81	380.95	10.43	-51.38
CC1=CN=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])O1	REAL300018669344	0	40	0.0	-66.52	340.28	5.52	-61.00
CC1=CN=C(CNCCCCC(CC(F)(F)F)C(=O)[O-])O1	REAL300018669344	1	39	-1.0	-50.85	336.67	4.14	-46.71
O=C([O-])C(CCCC[NH2+]C1CCC2=CC=CC(Cl)=C2C1)CC(F)(F)F	REAL300018669345	0	48	0.0	-69.55	393.81	11.90	-57.65
CC1=CNC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=N1	REAL300018669346	0	41	0.0	-66.83	344.22	7.29	-59.54
CCOC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C)=C1	REAL300018669347	0	51	0.0	-66.32	408.61	10.79	-55.53
COC1=CC(C)=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669348	0	48	0.0	-61.95	392.42	9.99	-51.96
O=C([O-])C(CCCC[NH2+]CC1CCC2=CC=CC=C2C1)CC(F)(F)F	REAL300018669349	0	51	0.0	-68.50	401.96	12.39	-56.11
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669350	0	43	0.0	-67.92	384.10	9.04	-58.88
O=C([O-])C(CCCC[NH2+]C1CCC(C2=CC=C(F)C=C2)C1)CC(F)(F)F	REAL300018669351	0	51	0.0	-69.05	408.83	12.35	-56.70
CC1=NC(C)=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])O1	REAL300018669352	0	43	0.0	-68.11	360.00	6.08	-62.03
COCC1=CSC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669353	0	45	0.0	-65.39	388.39	8.79	-56.60
CCCC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])S1	REAL300018669354	0	47	0.0	-63.20	397.96	11.42	-51.78
CC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])N=C1	REAL300018669355	0	43	0.0	-62.51	358.84	8.77	-53.74
O=C([O-])C(CCCC[NH2+]CC1=CC=NS1)CC(F)(F)F	REAL300018669356	0	37	0.0	-68.46	327.23	7.77	-60.69
CC(C)N1C=CN=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669357	0	47	0.0	-64.67	383.28	9.76	-54.91
CC1=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=CC=C1[N+](=O)[O-]	REAL300018669358	0	46	0.0	-77.40	380.06	11.06	-66.34
CC1=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CC=C1Br	REAL300018669359	0	44	0.0	-68.33	381.93	11.13	-57.20
COC1=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CC=C1Cl	REAL300018669360	0	45	0.0	-71.40	387.95	9.79	-61.61
CC1=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CS1	REAL300018669361	0	41	0.0	-64.52	354.29	9.69	-54.83
COC1=CC=CC(C)=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669362	0	48	0.0	-61.58	387.17	9.88	-51.70
O=C([O-])C(CCCC[NH2+]CC1=C2OC=CC2=CC=C1)CC(F)(F)F	REAL300018669363	0	44	0.0	-65.57	369.77	10.27	-55.30
O=C([O-])C(CCCC[NH2+]CC1=NN(C2=CC=CC=C2)C=C1)CC(F)(F)F	REAL300018669364	0	48	0.0	-65.66	401.76	11.08	-54.58
O=C([O-])C(CCCC[NH2+]CC1=CN=C(C(F)(F)F)S1)CC(F)(F)F	REAL300018669365	0	40	0.0	-72.99	368.50	8.36	-64.63
CC1CSCC1[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669366	0	42	0.0	-65.91	344.17	9.11	-56.80
CCC1=NN(C)C=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669367	0	47	0.0	-67.94	382.55	9.12	-58.82
O=C([O-])C(CCCC[NH2+]CC1=NN2CCCCC2=C1)CC(F)(F)F	REAL300018669368	0	48	0.0	-62.71	387.03	9.28	-53.43
CCC1=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669369	0	47	0.0	-64.41	385.31	11.38	-53.03
COC1=NC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])S1	REAL300018669370	0	41	0.0	-68.46	360.38	5.56	-62.90
O=C([O-])C(CCCC[NH2+]C1CC2=CC=C(Cl)C=C2C1)CC(F)(F)F	REAL300018669371	0	45	0.0	-70.80	381.39	11.53	-59.27
CC1=NC=CN=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669372	0	42	0.0	-67.56	349.84	6.77	-60.79
O=C([O-])C(CCCC[NH2+]C1CCC2(CC2)CC1)CC(F)(F)F	REAL300018669373	0	48	0.0	-63.89	373.16	10.66	-53.23
O=C([O-])C(CCCC[NH2+]CC1=CC2=C(C=N1)OCCO2)CC(F)(F)F	REAL300018669374	0	46	0.0	-65.76	381.86	7.30	-58.46
O=C([O-])C(CCCC[NH2+]CC1=CN=C2C=CC(Cl)=CN12)CC(F)(F)F	REAL300018669375	0	44	0.0	-70.70	385.99	10.89	-59.81
O=C([O-])C(CCCC[NH2+]C1C[C@@H]2CC[C@@H](C2)C1)CC(F)(F)F	REAL300018669376	0	48	0.0	-63.14	358.61	10.11	-53.03
CC1=CC=CN2C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CN=C12	REAL300018669377	0	47	0.0	-72.14	390.71	10.98	-61.16
CCN1N=CN=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669378	0	43	0.0	-69.68	356.26	9.13	-60.55
CCN1N=CN=C1CNCCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669378	1	42	-1.0	-48.37	356.80	7.72	-40.65
CN1C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CN=C1Cl	REAL300018669379	0	41	0.0	-72.73	358.76	8.81	-63.92
CN1C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CN=C1Br	REAL300018669380	0	41	0.0	-72.68	363.06	8.83	-63.85
O=C([O-])C(CCCC[NH2+]CC1=CN(C2=CC=C(F)C=C2)N=N1)CC(F)(F)F	REAL300018669381	0	47	0.0	-71.44	402.19	9.86	-61.58
O=C([O-])C(CCCCNCC1=CN(C2=CC=C(F)C=C2)N=N1)CC(F)(F)F	REAL300018669381	1	46	-1.0	-50.75	398.58	8.47	-42.28
O=C([O-])C(CCCC[NH2+]CC1=CC(C(F)(F)F)=NN1)CC(F)(F)F	REAL300018669382	0	41	0.0	-75.93	363.93	7.30	-68.63
CC1=CN=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])N1C	REAL300018669383	0	44	0.0	-68.50	363.28	8.82	-59.68
O=C([O-])C(CCCC[NH2+]CC1=CC2=C(F)C=CC=C2N1)CC(F)(F)F	REAL300018669384	0	45	0.0	-71.38	381.26	9.98	-61.40
O=C([O-])C(CCCC[NH2+]CC1=CC2=CC=C(F)C=C2N1)CC(F)(F)F	REAL300018669385	0	45	0.0	-71.67	380.72	9.96	-61.71
CCOC1=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=N1	REAL300018669386	0	47	0.0	-65.18	391.45	7.54	-57.64
CC1=C(Cl)C=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669387	0	44	0.0	-67.09	371.73	11.02	-56.07
O=C([O-])C(CCCC[NH2+]CC1=CC2=CC=NC=C2S1)CC(F)(F)F	REAL300018669388	0	43	0.0	-69.97	374.55	9.70	-60.27
CC1=CC=CC2=NC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])N21	REAL300018669389	0	47	0.0	-70.67	379.74	10.76	-59.91
CC(CCC1=NNC2=CC=CC=C21)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669390	0	53	0.0	-70.98	426.48	10.67	-60.31
CCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1CC1(C)C	REAL300018669391	0	50	0.0	-59.72	385.15	10.78	-48.94
C=CCCCCCC(C)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669392	0	53	0.0	-62.60	417.22	11.97	-50.63
C=CCCCCC(C)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669393	0	50	0.0	-62.70	395.29	11.17	-51.53
CC1=CC(Cl)=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669394	0	44	0.0	-67.07	381.01	11.13	-55.94
COCC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1	REAL300018669395	0	48	0.0	-67.29	397.93	9.69	-57.60
COCC(CC(C)(C)C)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669396	0	53	0.0	-58.33	401.92	9.47	-48.86
O=C([O-])C(CCCC[NH2+]CC1=CC2=CC=CC(F)=C2N=C1)CC(F)(F)F	REAL300018669397	0	46	0.0	-78.16	390.29	10.40	-67.76
CC1=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CC2=CC=CN=C12	REAL300018669398	0	49	0.0	-71.94	404.11	11.16	-60.78
CC(C)C1CCCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1	REAL300018669399	0	53	0.0	-51.72	385.02	11.06	-40.66
CC1=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])SN=N1	REAL300018669400	0	39	0.0	-73.60	342.04	7.12	-66.48
CCCOC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1C	REAL300018669401	0	54	0.0	-67.13	435.80	11.73	-55.40
COC1=C(C)C=NC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1C	REAL300018669402	0	50	0.0	-65.67	404.89	8.75	-56.92
COC1=CC2=CC=CC=C2C=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669403	0	51	0.0	-65.05	416.26	11.58	-53.47
O=C([O-])C(CCCC[NH2+]C1CCCCC12CCCC2)CC(F)(F)F	REAL300018669404	0	54	0.0	-59.92	389.74	11.78	-48.14
CCC1CCCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1	REAL300018669405	0	50	0.0	-62.25	373.94	10.80	-51.45
CS(=O)(=O)C1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])S1	REAL300018669406	0	44	0.0	-75.01	395.96	6.65	-68.36
NC1=C(F)C=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669407	0	43	0.0	-67.30	358.39	8.08	-59.22
O=C([O-])C(CCCC[NH2+]CC1=CC=C(C(F)F)C=C1)CC(F)(F)F	REAL300018669408	0	44	0.0	-68.83	375.04	10.83	-58.00
O=C([O-])C(CCCC[NH2+]CC1=CC2=CC(Cl)=CN=C2O1)CC(F)(F)F	REAL300018669409	0	43	0.0	-71.35	381.85	7.92	-63.43
O=C([O-])C(CCCC[NH2+]CC1=CC=CC2=C1CCC2)CC(F)(F)F	REAL300018669410	0	48	0.0	-64.26	386.64	11.77	-52.49
CN1C=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C([N+](=O)[O-])=N1	REAL300018669411	0	43	0.0	-77.89	371.05	9.34	-68.55
O=C([O-])C(CCCC[NH2+]CC1=NC(Cl)=CS1)CC(F)(F)F	REAL300018669412	0	37	0.0	-68.78	344.64	7.52	-61.26
COC1=NSC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669413	0	41	0.0	-70.24	359.74	5.86	-64.38
O=C([O-])C(CCCC[NH2+]CC1=NC=CC2=CC=CC=C21)CC(F)(F)F	REAL300018669414	0	46	0.0	-64.51	380.60	10.25	-54.26
COC1=CC=CC(Cl)=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669415	0	45	0.0	-58.30	385.09	9.73	-48.57
CC1=NC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])N1C1=CC=CC=C1	REAL300018669416	0	51	0.0	-64.95	421.90	12.24	-52.71
CC1=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=NN1C	REAL300018669417	0	44	0.0	-67.29	363.39	8.17	-59.12
CCCN1N=C(C)C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1C	REAL300018669418	0	53	0.0	-67.88	427.63	10.34	-57.54
CCN(CC)C1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1F	REAL300018669419	0	55	0.0	-70.36	441.70	11.00	-59.36
CCOC1CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C12CCCC2	REAL300018669420	0	55	0.0	-57.62	420.53	11.24	-46.38
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669421	0	52	0.0	-66.12	418.43	12.50	-53.62
CCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1CCC1	REAL300018669422	0	47	0.0	-61.50	358.04	10.02	-51.48
O=C([O-])C(CCCC[NH2+]C1CC2CCC(C2)C1)CC(F)(F)F	REAL300018669423	0	48	0.0	-56.50	344.93	10.81	-45.69
O=C([O-])C(CCCC[NH2+]C1CCCC12CCCC2)CC(F)(F)F	REAL300018669424	0	51	0.0	-51.76	374.42	11.22	-40.54
CCCC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1=CC=CC=C1	REAL300018669425	0	53	0.0	-67.98	419.91	12.68	-55.30
CC1CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC(C2=CC=CC=C2)C1	REAL300018669426	0	57	0.0	-61.79	422.08	13.92	-47.87
O=C([O-])C(CCCC[NH2+]CC1=CN=C(C2CC2)O1)CC(F)(F)F	REAL300018669427	0	44	0.0	-67.66	371.14	7.25	-60.41
CC(C)OC1=CC=C(F)C=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669428	0	51	0.0	-63.25	416.74	10.93	-52.32
CC(C)(C)C1CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1	REAL300018669429	0	50	0.0	-63.14	383.14	10.48	-52.66
O=C([O-])C(CCCC[NH2+]CC1=NC2=CC=C(F)C=C2S1)CC(F)(F)F	REAL300018669430	0	43	0.0	-68.44	380.95	9.48	-58.96
O=C([O-])C(CCCC[NH2+]CC1=CC(F)=CC=C1OC(F)F)CC(F)(F)F	REAL300018669431	0	45	0.0	-67.72	386.72	9.66	-58.06
COC1=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CC2=CC=CC=C21	REAL300018669432	0	51	0.0	-69.72	417.34	11.57	-58.15
CCOC1=CN=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669433	0	47	0.0	-69.19	388.71	8.35	-60.84
CCOC1=CC(F)=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669434	0	48	0.0	-68.85	400.64	10.25	-58.60
COC1=CC=C(C(C)C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1	REAL300018669435	0	51	0.0	-69.29	407.92	10.53	-58.76
CN1N=C(C2CC2)C=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669436	0	48	0.0	-71.40	394.75	9.60	-61.80
O=C([O-])C(CCCC[NH2+]C1CC[N@@H+]2CCCC2C1)CC(F)(F)F	REAL300018669437	0	51	1.0	-115.18	383.48	10.27	-104.91
O=C([O-])C(CCCC[NH2+]C1CC[N@H+]2CCCC2C1)CC(F)(F)F	REAL300018669437	1	51	1.0	-104.74	371.45	10.23	-94.51
O=C([O-])C(CCCC[NH2+]C1CCC2(CCCCC2)CC1)CC(F)(F)F	REAL300018669438	0	57	0.0	-54.62	404.14	11.61	-43.01
CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C)C1=CC=CC=C1	REAL300018669439	0	50	0.0	-64.92	392.96	11.61	-53.31
O=C([O-])C(CCCC[NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)CC(F)(F)F	REAL300018669440	0	49	0.0	-71.46	395.58	11.02	-60.44
CC1CN(CC2=CC=CC=C2)CC1[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669441	0	56	0.0	-65.15	435.11	10.61	-54.54
COC1=CC=CC2=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=CC=C12	REAL300018669442	0	51	0.0	-68.68	412.21	11.45	-57.23
O=C([O-])C(CCCC[NH2+]CC1=CC=NN1CC1CC1)CC(F)(F)F	REAL300018669443	0	48	0.0	-67.77	391.87	10.00	-57.77
CC(CCC1=CC=CN=C1)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669444	0	49	0.0	-68.40	394.66	10.29	-58.11
CC(C)C1=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669445	0	50	0.0	-64.64	403.09	11.88	-52.76
CN1N=CN=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669446	0	40	0.0	-73.00	338.59	8.21	-64.79
CN1N=CN=C1CNCCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669446	1	39	-1.0	-52.18	334.55	6.83	-45.35
NS(=O)(=O)C1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])O1	REAL300018669447	0	43	0.0	-75.41	379.78	3.09	-72.32
O=C([O-])C(CCCC[NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1)CC(F)(F)F	REAL300018669448	0	52	0.0	-69.14	421.29	12.97	-56.17
O=C([O-])C(CCCC[NH2+]C1CCC2(CCOCC2)CC1)CC(F)(F)F	REAL300018669449	0	55	0.0	-57.37	395.70	9.26	-48.11
COC1=CN=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1C	REAL300018669450	0	47	0.0	-68.70	381.68	8.06	-60.64
NC1=C(Cl)C=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669451	0	43	0.0	-66.58	367.75	8.57	-58.01
CCC1=CNC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=N1	REAL300018669452	0	44	0.0	-66.18	365.20	8.01	-58.17
O=C([O-])C(CCCC[NH2+]CCC1=CC=C(F)C=C1Cl)CC(F)(F)F	REAL300018669453	0	44	0.0	-69.08	384.11	11.19	-57.89
O=C([O-])C(CCCC[NH2+]CC1=CC2=CN=CC=C2O1)CC(F)(F)F	REAL300018669454	0	43	0.0	-70.47	365.04	8.74	-61.73
O=C([O-])C(CCCC[NH2+]CC1=CC=C(C(F)(F)F)S1)CC(F)(F)F	REAL300018669455	0	41	0.0	-69.53	373.73	10.27	-59.26
CC1=C2C=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])NC2=CC=C1	REAL300018669456	0	48	0.0	-69.24	395.27	10.53	-58.71
CCOC1CCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC1	REAL300018669457	0	51	0.0	-62.98	393.55	9.43	-53.55
O=C([O-])C(CCCC[NH2+]CC1=CSC(C(F)(F)F)=C1)CC(F)(F)F	REAL300018669458	0	41	0.0	-70.84	373.04	10.09	-60.75
CCCOC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C)=C1	REAL300018669459	0	54	0.0	-66.07	430.05	11.60	-54.47
CC1=C(C)NC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=N1	REAL300018669460	0	44	0.0	-65.98	363.52	7.80	-58.18
CC1=CCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC1	REAL300018669461	0	45	0.0	-63.89	354.42	9.90	-53.99
COC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1OC1CC1	REAL300018669462	0	53	0.0	-71.69	432.33	10.83	-60.86
O=C([O-])C(CCCC[NH2+]C1CCC2(CCCC2)CC1)CC(F)(F)F	REAL300018669463	0	54	0.0	-64.17	399.24	11.48	-52.69
O=C([O-])C(CCCC[NH2+]CC1=CC=C(C(F)F)N=C1)CC(F)(F)F	REAL300018669464	0	43	0.0	-72.77	372.29	9.04	-63.73
O=C([O-])C(CCCC[NH2+]C1CCC2=CC=CC=C2CC1)CC(F)(F)F	REAL300018669465	0	51	0.0	-65.41	393.55	11.92	-53.49
O=C([O-])C(CCCC[NH2+]CC1=NC=C(Br)S1)CC(F)(F)F	REAL300018669466	0	37	0.0	-66.88	348.91	7.82	-59.06
O=C([O-])C(CCCCNCC1=NC=C(Br)S1)CC(F)(F)F	REAL300018669466	1	36	-1.0	-46.28	345.75	6.46	-39.82
CCC1(C)CCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC1	REAL300018669467	0	53	0.0	-63.89	389.53	10.69	-53.20
O=C([O-])C(CCCC[NH2+]C1CCCC2=CC=CC=C2C1)CC(F)(F)F	REAL300018669468	0	51	0.0	-67.42	393.73	11.95	-55.47
CN1C=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C(F)F)=N1	REAL300018669469	0	44	0.0	-66.18	374.54	8.62	-57.56
CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1CCCCCC1	REAL300018669470	0	53	0.0	-62.52	386.40	10.99	-51.53
CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018669471	0	53	0.0	-61.94	427.87	12.29	-49.65
CCC1(CC)CCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC1	REAL300018669472	0	56	0.0	-62.99	404.10	11.20	-51.79
O=C([O-])C(CCCC[NH2+]CC1=CC=CC2=C1CCOC2)CC(F)(F)F	REAL300018669473	0	49	0.0	-66.61	389.70	9.93	-56.68
O=C([O-])C(CCCC[NH2+]CC1CC1C1=CC=C(F)C=C1)CC(F)(F)F	REAL300018669474	0	48	0.0	-69.82	393.06	11.88	-57.94
CC(CC1=COC2=CC=CC=C12)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669475	0	50	0.0	-68.69	406.52	11.66	-57.03
NS(=O)(=O)C1=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669476	0	46	0.0	-76.45	397.10	4.90	-71.55
CCCN1N=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669477	0	47	0.0	-69.22	382.07	9.24	-59.98
CC1=CC=C2C=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])NC2=C1	REAL300018669478	0	48	0.0	-69.03	395.68	10.54	-58.49
O=C([O-])C(CCCC[NH2+]CC1=C2CCCN2N=C1)CC(F)(F)F	REAL300018669479	0	45	0.0	-67.65	368.90	8.55	-59.10
O=C([O-])C(CCCC[NH2+]CC1=NN2CCCC2=C1)CC(F)(F)F	REAL300018669480	0	45	0.0	-63.75	368.98	8.46	-55.29
O=C([O-])C(CCCC[NH2+]CC1=NC=C(C(F)(F)F)S1)CC(F)(F)F	REAL300018669481	0	40	0.0	-69.54	368.22	8.28	-61.26
O=C([O-])C(CCCCNCC1=NC=C(C(F)(F)F)S1)CC(F)(F)F	REAL300018669481	1	39	-1.0	-46.32	364.90	6.90	-39.42
O=C([O-])C(CCCC[NH2+]CC1=CC=CC(F)=C1OC(F)F)CC(F)(F)F	REAL300018669482	0	45	0.0	-68.71	387.20	9.68	-59.03
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669483	0	49	0.0	-76.43	399.10	11.49	-64.94
O=C([O-])C(CCCC[NH2+]C1CCCCC(C2=CC=CC=C2)C1)CC(F)(F)F	REAL300018669484	0	57	0.0	-65.62	431.48	13.25	-52.37
CC(C)C1CCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1	REAL300018669485	0	50	0.0	-63.88	384.54	10.73	-53.15
O=C([O-])C(CCCC[NH2+]CC1=CC2=CC=CN=C2O1)CC(F)(F)F	REAL300018669486	0	43	0.0	-70.96	365.08	7.42	-63.54
O=C([O-])C(CCCC[NH2+]C1CCCC1C1=CC=C(Cl)C=C1)CC(F)(F)F	REAL300018669487	0	51	0.0	-61.38	411.74	13.14	-48.24
CC1=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CC=C1N1C=NC=N1	REAL300018669488	0	50	0.0	-74.91	417.01	13.49	-61.42
CC1CCCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC1	REAL300018669489	0	50	0.0	-63.35	372.85	10.33	-53.02
CCC1CCCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC1	REAL300018669490	0	53	0.0	-63.35	391.37	10.97	-52.38
CC1(C)CCCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC1	REAL300018669491	0	53	0.0	-64.48	382.46	10.56	-53.92
CC(C)(C)C1CCCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC1	REAL300018669492	0	59	0.0	-63.67	421.89	11.80	-51.87
CC1CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC[N@@H+]1C	REAL300018669493	0	50	1.0	-114.57	377.07	9.68	-104.89
CC1CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC[N@H+]1C	REAL300018669493	1	50	1.0	-113.33	369.82	9.28	-104.05
CC1CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CCN1C	REAL300018669493	1	49	0.0	-63.92	374.43	7.37	-56.55
O=C([O-])C(CCCC[NH2+]CC1=CC2=CC(F)=CC=C2O1)CC(F)(F)F	REAL300018669494	0	44	0.0	-69.58	376.72	10.54	-59.04
CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1CCCO1	REAL300018669495	0	45	0.0	-61.15	352.00	7.74	-53.41
O=C([O-])C(CCCC[NH2+]CC1=CC=C(OCC(F)F)C=C1)CC(F)(F)F	REAL300018669496	0	48	0.0	-71.41	406.80	10.49	-60.92
COCC1=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669497	0	48	0.0	-65.93	397.49	9.67	-56.26
CN(C)CC1=NC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CS1	REAL300018669498	0	48	0.0	-63.07	405.22	6.68	-56.39
CN(C)CC1=NC(CNCCCCC(CC(F)(F)F)C(=O)[O-])=CS1	REAL300018669498	1	47	-1.0	-48.38	400.47	5.07	-43.31
CC1=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C(OC(F)F)C=C1C	REAL300018669499	0	51	0.0	-65.91	419.85	10.83	-55.08
CC1=CC=C(CC[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1	REAL300018669500	0	47	0.0	-67.90	385.78	11.41	-56.49
CCCCC(C)C(C)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669501	0	52	0.0	-61.35	395.85	10.96	-50.39
COC1=CC(C)=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1OC	REAL300018669502	0	52	0.0	-69.47	415.96	9.75	-59.72
O=C([O-])C(CCCC[NH2+]CC1=CC=CC=C1C1CC1)CC(F)(F)F	REAL300018669503	0	48	0.0	-63.99	385.90	11.97	-52.02
O=C([O-])C(CCCC[NH2+]CCC1=CC=C(F)C=C1F)CC(F)(F)F	REAL300018669504	0	44	0.0	-70.12	376.24	10.83	-59.29
CC1=CC(CC[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CC(C)=C1	REAL300018669505	0	50	0.0	-68.05	407.20	12.06	-55.99
COC1=CC=C(N2C=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=N2)C=C1	REAL300018669506	0	52	0.0	-73.11	431.19	10.46	-62.65
CC(CCC1=CSC=C1)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669507	0	47	0.0	-65.94	389.37	11.01	-54.93
O=C([O-])C(CCCC[NH2+]CC1=CNN=C1C1=CSC=C1)CC(F)(F)F	REAL300018669508	0	45	0.0	-65.57	389.42	8.82	-56.75
O=C([O-])C(CCCC[NH2+]CC1=CC(C2=CC=CC=N2)=NN1)CC(F)(F)F	REAL300018669509	0	47	0.0	-72.93	398.61	8.19	-64.74
CC(CC1=CN(C)N=C1)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669510	0	47	0.0	-68.72	380.96	9.02	-59.70
CN1N=CC2=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CN=C21	REAL300018669511	0	46	0.0	-76.31	386.73	9.08	-67.23
CC(CCC1=CC=C(F)C=C1F)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669512	0	50	0.0	-70.09	411.25	12.18	-57.91
COCC(CC1CCOCC1)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669513	0	55	0.0	-63.66	421.11	8.15	-55.51
CN1C=C(CCC[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=N1	REAL300018669514	0	47	0.0	-70.67	388.69	9.30	-61.37
O=C([O-])C(CCCC[NH2+]C1CCCC1C1=CC=CC=C1Cl)CC(F)(F)F	REAL300018669515	0	51	0.0	-57.60	408.50	13.04	-44.56
CC1CCC2=C(C1)SC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=N2	REAL300018669516	0	50	0.0	-64.40	411.74	10.30	-54.10
CCC1=CN=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])S1	REAL300018669517	0	43	0.0	-64.39	370.61	8.67	-55.72
O=C([O-])C(CCCC[NH2+]CC1=CC=C(F)N=C1)CC(F)(F)F	REAL300018669518	0	40	0.0	-73.74	343.68	8.10	-65.64
O=C([O-])C(CCCC[NH2+]CC1=CC=CC=C1N1CCCCC1)CC(F)(F)F	REAL300018669519	0	56	0.0	-61.81	436.68	12.02	-49.79
O=C([O-])C(CCCC[NH2+]C1CCC2COCCC2C1)CC(F)(F)F	REAL300018669520	0	52	0.0	-66.34	394.52	9.30	-57.04
CC1(C)CC2(CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C2)CO1	REAL300018669521	0	52	0.0	-68.21	406.45	9.50	-58.71
CC1CC2(CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C2)CO1	REAL300018669522	0	49	0.0	-67.44	386.11	8.83	-58.61
O=C([O-])C(CCCC[NH2+]C1CCOC2=CC=CC=C2C1)CC(F)(F)F	REAL300018669523	0	49	0.0	-67.87	387.03	10.20	-57.67
O=C([O-])C(CCCC[NH2+]C1CCCC2=C(C=CS2)C1)CC(F)(F)F	REAL300018669524	0	48	0.0	-58.13	380.53	10.94	-47.19
CN1C=NC2=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C21	REAL300018669525	0	47	0.0	-71.60	381.28	11.21	-60.39
COC1=CC=C(C)C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669526	0	48	0.0	-64.47	386.75	9.86	-54.61
O=C([O-])C(CCCC[NH2+]CC1=NOC(C2CCC2)=C1)CC(F)(F)F	REAL300018669527	0	47	0.0	-64.61	388.02	10.21	-54.40
O=C([O-])C(CCCCNCC1=NOC(C2CCC2)=C1)CC(F)(F)F	REAL300018669527	1	46	-1.0	-48.31	384.41	8.83	-39.48
CC1(C2=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=NO2)CC1	REAL300018669528	0	47	0.0	-64.18	390.01	10.09	-54.09
CC1(C2=CC(CNCCCCC(CC(F)(F)F)C(=O)[O-])=NO2)CC1	REAL300018669528	1	46	-1.0	-48.39	386.85	8.74	-39.65
CCC1=CC=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669529	0	47	0.0	-63.68	376.35	11.24	-52.44
CC1=CC(F)=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669530	0	44	0.0	-67.65	370.25	10.68	-56.97
CC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C)=C1C	REAL300018669531	0	50	0.0	-63.54	392.42	11.69	-51.85
CC(C)(C)C1=CC=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669532	0	53	0.0	-59.65	394.62	12.08	-47.57
O=C([O-])C(CCCC[NH2+]CC1=CN=C2CCCCCN12)CC(F)(F)F	REAL300018669533	0	51	0.0	-70.23	398.89	10.35	-59.88
COC1=CC=C2SC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CC2=C1	REAL300018669534	0	48	0.0	-67.87	409.80	10.79	-57.08
O=C([O-])C(CCCC[NH2+]CC1=CON=C1C1CC1)CC(F)(F)F	REAL300018669535	0	44	0.0	-71.78	371.02	9.57	-62.21
O=C([O-])C(CCCC[NH2+]CC1=CC(C2=CC=CC=C2)=NO1)CC(F)(F)F	REAL300018669536	0	47	0.0	-72.68	397.39	11.11	-61.57
CCN1CCC2=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CC=C21	REAL300018669537	0	53	0.0	-66.68	422.17	10.58	-56.10
CC1(C)CC2(CO1)CCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC2	REAL300018669538	0	58	0.0	-68.23	432.89	10.39	-57.84
CSC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1Cl	REAL300018669539	0	45	0.0	-71.03	397.65	11.41	-59.62
CC1=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CC=C1C1CC1	REAL300018669540	0	51	0.0	-64.79	409.45	12.56	-52.23
COC1=CC=CC2=C1CCCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C2	REAL300018669541	0	55	0.0	-59.71	417.54	11.17	-48.54
CCOC1=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CC=N1	REAL300018669542	0	47	0.0	-69.81	391.37	7.58	-62.23
CC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1C1CC1	REAL300018669543	0	51	0.0	-64.76	409.46	12.56	-52.20
CC1=NN(C2=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C)=C2)C=C1	REAL300018669544	0	54	0.0	-73.48	438.56	12.28	-61.20
CC(C)CC1CCCC1[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669545	0	53	0.0	-61.81	398.25	11.75	-50.06
O=C([O-])C(CCCC[NH2+]C1CC(C2CCC2)C1)CC(F)(F)F	REAL300018669546	0	48	0.0	-63.93	379.53	10.97	-52.96
O=C([O-])C(CCCC[NH2+]CC1=CN=C(C2CCOCC2)O1)CC(F)(F)F	REAL300018669547	0	51	0.0	-70.04	415.15	6.42	-63.62
O=C([O-])C(CCCC[NH2+]CC1=NOC(C2CC2)=C1)CC(F)(F)F	REAL300018669548	0	44	0.0	-64.34	371.00	9.67	-54.67
O=C([O-])C(CCCCNCC1=NOC(C2CC2)=C1)CC(F)(F)F	REAL300018669548	1	43	-1.0	-48.54	367.84	8.32	-40.22
CC1OC2=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C2C1C	REAL300018669549	0	52	0.0	-69.35	416.27	11.06	-58.29
CC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1OC(F)F	REAL300018669550	0	48	0.0	-65.37	401.75	10.27	-55.10
CC(C)C1=CC=C(O)C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669551	0	51	0.0	-62.50	411.70	9.17	-53.33
CC1=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])NN=C1C(F)(F)F	REAL300018669552	0	44	0.0	-75.04	380.14	7.89	-67.15
O=C([O-])C(CCCC[NH2+]C1CCC2(CCC2)CC1)CC(F)(F)F	REAL300018669553	0	51	0.0	-63.95	385.15	10.97	-52.98
CC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1O	REAL300018669554	0	45	0.0	-66.32	373.52	7.84	-58.48
O=C([O-])C(CCCC[NH2+]CC1=NC(C2CC2)=CS1)CC(F)(F)F	REAL300018669555	0	44	0.0	-65.59	378.51	9.17	-56.42
O=C([O-])C(CCCC[NH2+]CC1=CN(CC2CC2)N=N1)CC(F)(F)F	REAL300018669556	0	47	0.0	-68.57	391.96	8.84	-59.73
O=C([O-])C(CCCC[NH2+]CC1=CC=C2CCOC2=C1)CC(F)(F)F	REAL300018669557	0	46	0.0	-67.91	378.28	9.78	-58.13
O=C([O-])C(CCCC[NH2+]CC1=NC2=C(CCCC2)N1)CC(F)(F)F	REAL300018669558	0	48	0.0	-65.92	385.38	9.01	-56.91
O=C([O-])C(CCCC[NH2+]CC1=CC=C2COCCC2=C1)CC(F)(F)F	REAL300018669559	0	49	0.0	-67.05	396.14	10.03	-57.02
CC1=CC=CC(F)=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669560	0	44	0.0	-61.70	365.19	10.50	-51.20
O=C([O-])C(CCCC[NH2+]CC1=CC=CC=C1C1CCC1)CC(F)(F)F	REAL300018669561	0	51	0.0	-63.80	401.84	12.40	-51.40
CN1C=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C2CCOCC2)=N1	REAL300018669562	0	55	0.0	-72.22	440.66	9.11	-63.11
O=C([O-])C(CCCC[NH2+]CC1=CN=CC(C2=CC=CN=C2)=C1)CC(F)(F)F	REAL300018669563	0	49	0.0	-72.97	407.16	9.81	-63.16
O=C([O-])C(CCCC[NH2+]C1CC(COCC2=CC=CC=C2)C1)CC(F)(F)F	REAL300018669564	0	55	0.0	-66.85	445.47	11.94	-54.91
CSC1=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669565	0	45	0.0	-66.50	382.65	10.96	-55.54
CC(C)(C)N1N=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669566	0	50	0.0	-67.53	389.36	9.58	-57.95
O=C([O-])C(CCCC[NH2+]C1CCC2=CC(Cl)=CC=C2C1)CC(F)(F)F	REAL300018669567	0	48	0.0	-70.52	396.90	12.01	-58.51
CC1(C)C2CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC21	REAL300018669568	0	48	0.0	-54.00	361.77	10.26	-43.74
CC(C)C1=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])N(C)N=C1	REAL300018669569	0	50	0.0	-69.85	404.57	9.43	-60.42
CCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C)CC1=CC=CC=C1	REAL300018669570	0	56	0.0	-65.09	427.14	13.05	-52.04
CCN1C=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=N1	REAL300018669571	0	44	0.0	-63.41	367.28	8.54	-54.87
O=C([O-])C(CCCC[NH2+]CC1=CC=C(CC2CC2)S1)CC(F)(F)F	REAL300018669572	0	48	0.0	-63.44	408.07	12.21	-51.23
O=C([O-])C(CCCC[NH2+]CC1=CC=C(OC2CC2)C=C1)CC(F)(F)F	REAL300018669573	0	49	0.0	-67.97	403.58	10.93	-57.04
CC1=NC=CN1C1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C)=C1	REAL300018669574	0	54	0.0	-74.05	437.62	12.96	-61.09
CC1=C(C)N(C2=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C2)C=N1	REAL300018669575	0	54	0.0	-75.10	440.16	13.55	-61.55
O=C([O-])C(CCCC[NH2+]CC1=CC=C(C2CC2)C(C2CC2)=C1)CC(F)(F)F	REAL300018669576	0	55	0.0	-65.67	437.84	13.99	-51.68
C[NH+](C)CCC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1	REAL300018669577	0	56	1.0	-102.13	443.27	12.70	-89.43
CC1=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])OC2=CC=C(F)C=C12	REAL300018669578	0	47	0.0	-69.19	397.58	11.18	-58.01
CC(CC1=CC=C(Cl)C=C1F)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669579	0	47	0.0	-60.36	396.98	12.08	-48.28
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669580	0	51	0.0	-73.75	422.94	11.08	-62.67
CCCN1C=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=N1	REAL300018669581	0	47	0.0	-62.84	388.33	9.28	-53.56
CC(C)N1C=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=N1	REAL300018669582	0	47	0.0	-62.82	385.94	9.04	-53.78
CC(C)(C)C1=CN=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669583	0	52	0.0	-67.73	413.83	10.44	-57.29
CCC(CC)C(C)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669584	0	49	0.0	-60.40	365.08	10.37	-50.03
O=C([O-])C(CCCC[NH2+]CC1=NN(CC(F)(F)F)C=C1)CC(F)(F)F	REAL300018669585	0	44	0.0	-67.11	384.71	9.02	-58.09
CN1C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=NC2=C1CCCC2	REAL300018669586	0	51	0.0	-68.54	405.15	10.62	-57.92
CN1C=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C(F)(F)F)=N1	REAL300018669587	0	44	0.0	-70.25	380.87	8.79	-61.46
CC1=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=N1	REAL300018669588	0	43	0.0	-63.08	359.43	8.76	-54.32
O=C([O-])C(CCCC[NH2+]CC1=CC2=CC=CC=C2C=N1)CC(F)(F)F	REAL300018669589	0	46	0.0	-63.35	383.58	10.37	-52.98
COC1=NC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CC=C1C	REAL300018669590	0	47	0.0	-65.05	389.73	7.34	-57.71
O=C([O-])C(CCCC[NH2+]CC1=CC=CC(C(F)F)=C1F)CC(F)(F)F	REAL300018669591	0	44	0.0	-69.57	381.46	10.90	-58.67
O=C([O-])C(CCCC[NH2+]CC1=CC=CC2=C1COCC2)CC(F)(F)F	REAL300018669592	0	49	0.0	-66.93	389.16	9.94	-56.99
CCOC1=CC=C(Cl)C=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669593	0	48	0.0	-63.00	409.59	10.77	-52.23
O=C([O-])C(CCCC[NH2+]CC1=CNN=C1C1=CC=CC(F)=C1)CC(F)(F)F	REAL300018669594	0	48	0.0	-71.39	405.26	9.89	-61.50
O=C([O-])C(CCCC[NH2+]CC1=CC2=C(CCCC2)O1)CC(F)(F)F	REAL300018669595	0	48	0.0	-64.52	387.15	10.79	-53.73
CCC(C)N1N=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669596	0	50	0.0	-70.09	403.75	9.72	-60.37
O=C([O-])C(CCCC[NH2+]CC1=CN(C2CCCCC2)N=C1)CC(F)(F)F	REAL300018669597	0	54	0.0	-66.55	427.08	10.99	-55.56
O=C([O-])C(CCCC[NH2+]C1CC2CCCCC2C1)CC(F)(F)F	REAL300018669598	0	51	0.0	-64.26	386.86	11.19	-53.07
COC1=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=CC=C1C(C)(C)C	REAL300018669599	0	57	0.0	-62.10	435.78	11.68	-50.42
CN1C=C(Br)N=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669600	0	41	0.0	-72.09	364.24	8.82	-63.27
COC1=CC(C)=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=N1	REAL300018669601	0	47	0.0	-69.56	385.47	7.20	-62.36
O=C([O-])C(CCCC[NH2+]CC1=NC2=CC=CC=C2S1)CC(F)(F)F	REAL300018669602	0	43	0.0	-66.85	374.53	9.41	-57.44
COC1=CC=CC(C2CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C2)=C1	REAL300018669603	0	52	0.0	-58.38	409.00	10.83	-47.55
CC1=NOC(C2CC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C2)=N1	REAL300018669604	0	46	0.0	-72.82	381.48	7.45	-65.37
O=C([O-])C(CCCC[NH2+]C1CC(C2CCOCC2)C1)CC(F)(F)F	REAL300018669605	0	52	0.0	-66.42	403.72	9.69	-56.73
CCCN1C=NC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669606	0	47	0.0	-67.56	380.70	10.84	-56.72
O=C([O-])C(CCCC[NH2+]CC=CC1=CC=C2OCOC2=C1)CC(F)(F)F	REAL300018669607	0	48	0.0	-73.77	399.98	9.91	-63.86
O=C([O-])C(CCCC[NH2+]CC1=CC=C(CC2CCC2)C=C1)CC(F)(F)F	REAL300018669608	0	54	0.0	-64.46	433.99	13.48	-50.98
COC1=CC=C(CC(C)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C)=C1	REAL300018669609	0	54	0.0	-64.31	422.74	10.98	-53.33
CCC1=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=NN1CC	REAL300018669610	0	50	0.0	-64.88	401.79	9.86	-55.02
CC1=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C(F)(F)F)=CO1	REAL300018669611	0	44	0.0	-62.99	382.21	9.75	-53.24
CC(F)(F)C1=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669612	0	47	0.0	-68.53	396.08	11.48	-57.05
O=C([O-])C(CCCC[NH2+]CC1=CC=C(C2=CSC=C2)N=C1)CC(F)(F)F	REAL300018669613	0	47	0.0	-70.27	405.36	10.72	-59.55
CN1C=C(C2=NNC=C2C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=N1	REAL300018669614	0	48	0.0	-70.72	402.99	7.66	-63.06
COC1=CC=C(CCC(C)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C)=C1	REAL300018669615	0	57	0.0	-69.56	444.70	11.85	-57.71
O=C([O-])C(CCCC[NH2+]C1CC2CCCCCC2C1)CC(F)(F)F	REAL300018669616	0	54	0.0	-64.20	394.23	11.49	-52.71
CC1CCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC2=CC=CC=C21	REAL300018669617	0	54	0.0	-68.23	403.92	12.20	-56.03
O=C([O-])C(CCCC[NH2+]CC1=CC=C(C2=CSC=C2)C=C1)CC(F)(F)F	REAL300018669618	0	48	0.0	-67.52	408.44	12.38	-55.14
O=C([O-])C(CCCC[NH2+]CC1=CC=CC2=CC(Cl)=CC=C21)CC(F)(F)F	REAL300018669619	0	47	0.0	-68.90	400.10	12.58	-56.32
C=CCC1=CC=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669620	0	48	0.0	-64.69	390.00	11.83	-52.86
COCC1=CC=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669621	0	48	0.0	-66.26	388.86	9.79	-56.47
O=C([O-])C(CCCC[NH2+]CC1=CC=C2CCOCC2=C1)CC(F)(F)F	REAL300018669622	0	49	0.0	-67.44	396.58	10.05	-57.39
CC1=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])SC2=CC(F)=CC=C12	REAL300018669623	0	47	0.0	-67.46	403.42	12.09	-55.37
O=C([O-])C(CCCC[NH2+]CC1=CC(C2=CC=NC=C2)=NN1)CC(F)(F)F	REAL300018669624	0	47	0.0	-75.94	397.49	8.13	-67.81
COC1=CC=C(F)C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1OC	REAL300018669625	0	49	0.0	-60.73	407.88	9.28	-51.45
O=C([O-])C(CCCC[NH2+]CC=CC1=CC=NC=C1)CC(F)(F)F	REAL300018669626	0	44	0.0	-71.87	368.93	9.49	-62.38
CCN1C=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C2CC2)=N1	REAL300018669627	0	51	0.0	-68.32	419.56	10.77	-57.55
CCC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])N=C1	REAL300018669628	0	46	0.0	-62.49	380.32	9.53	-52.96
COC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1OCCO	REAL300018669629	0	53	0.0	-73.67	434.40	6.98	-66.69
CN1C=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C2=CC=NN2C)=N1	REAL300018669630	0	51	0.0	-71.93	427.15	8.87	-63.06
CC(C)(C)C1=NOC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669631	0	49	0.0	-73.30	390.18	9.72	-63.58
O=C([O-])C(CCCC[NH2+]CC1=CC2=CN=CC=C2C=C1)CC(F)(F)F	REAL300018669632	0	46	0.0	-72.12	383.43	10.42	-61.70
CC1=CC2=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C2O1	REAL300018669633	0	47	0.0	-65.23	391.67	11.09	-54.14
O=C([O-])C(CCCC[NH2+]CC1=CC=CC(F)=C1C(F)(F)F)CC(F)(F)F	REAL300018669634	0	44	0.0	-73.33	376.67	11.06	-62.27
O=C([O-])C(CCCC[NH2+]CC1=CON=C1C1CCC1)CC(F)(F)F	REAL300018669635	0	47	0.0	-71.38	387.13	10.02	-61.36
O=C([O-])C(CCCC[NH2+]CC1=CC=C(C(F)(F)F)C=C1F)CC(F)(F)F	REAL300018669636	0	44	0.0	-70.26	387.17	10.99	-59.27
CC(C)OC1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1F	REAL300018669637	0	51	0.0	-72.80	418.39	10.88	-61.92
CC1=NN(C2CCCC2)C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1	REAL300018669638	0	54	0.0	-71.16	430.52	11.03	-60.13
O=C([O-])C(CCCC[NH2+]CC1=CC=NN1CC(F)F)CC(F)(F)F	REAL300018669639	0	44	0.0	-76.40	377.86	8.69	-67.71
O=C([O-])C(CCCC[NH2+]CC1=CC2=C[NH+]=CC=C2N1)CC(F)(F)F	REAL300018669640	0	45	1.0	-109.20	372.92	8.62	-100.58
O=C([O-])C(CCCC[NH2+]CC1=CN(C2=CC=CC(F)=C2)N=C1)CC(F)(F)F	REAL300018669641	0	48	0.0	-70.40	407.67	11.22	-59.18
O=C([O-])C(CCCC[NH2+]CC1=NN(C2CCC2)C=C1)CC(F)(F)F	REAL300018669642	0	48	0.0	-62.74	388.53	9.52	-53.22
O=C([O-])C(CCCC[NH2+]CC1=NN(CC(F)F)C=C1)CC(F)(F)F	REAL300018669643	0	44	0.0	-66.55	380.27	8.83	-57.72
O=C([O-])C(CCCC[NH2+]CC1=NN(C2CC2(F)F)C=C1)CC(F)(F)F	REAL300018669644	0	45	0.0	-66.52	388.34	9.39	-57.13
CC1=CN(C)C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=N1	REAL300018669645	0	44	0.0	-68.77	364.00	8.91	-59.86
O=C([O-])C(CCCC[NH2+]C1CC2CCCC(C2)C1)CC(F)(F)F	REAL300018669646	0	51	0.0	-63.91	376.13	10.73	-53.18
O=C([O-])C(CCCC[NH2+]CC1=NN(C2CCCC2)C=C1)CC(F)(F)F	REAL300018669647	0	51	0.0	-62.61	408.64	10.32	-52.29
O=C([O-])C(CCCC[NH2+]CC1=C2OC=CC2=C(F)C=C1)CC(F)(F)F	REAL300018669648	0	44	0.0	-70.11	376.20	10.34	-59.77
O=C([O-])C(CCCC[NH2+]CC1=C2OC=CC2=CC(Cl)=C1)CC(F)(F)F	REAL300018669649	0	44	0.0	-66.23	386.50	10.78	-55.45
O=C([O-])C(CCCC[NH2+]CC=CC1=CC=CC=C1)CC(F)(F)F	REAL300018669650	0	45	0.0	-67.38	373.91	11.26	-56.12
COC1=CC=C2SC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=NC2=C1	REAL300018669651	0	47	0.0	-69.23	403.62	8.67	-60.56
CN1N=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1C1=CC=CO1	REAL300018669652	0	48	0.0	-66.78	404.50	9.28	-57.50
O=C([O-])C(CCCC[NH2+]CC1=C(Cl)C=CC2=C1OCO2)CC(F)(F)F	REAL300018669653	0	44	0.0	-61.80	382.51	9.01	-52.79
O=C([O-])C(CCCC[NH2+]CC1=CC=C(C2CCCCC2)C=C1)CC(F)(F)F	REAL300018669654	0	57	0.0	-64.25	444.28	13.75	-50.50
CC1=NN(C2CCC2)C=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669655	0	51	0.0	-67.99	410.17	10.32	-57.67
COC1=CC=CC=C1C=CC[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669656	0	49	0.0	-67.93	402.28	10.61	-57.32
O=C([O-])C(CCCC[NH2+]CC1=CC=C(C2=CC=CC=N2)N=C1)CC(F)(F)F	REAL300018669657	0	49	0.0	-72.46	411.61	10.28	-62.18
CN1N=C(C2=CC=CO2)C=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669658	0	48	0.0	-74.99	405.73	9.19	-65.80
CC(C)(C)N1CCCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1	REAL300018669659	0	55	0.0	-63.35	406.08	8.46	-54.89
CC(C)(C)[N@@H+]1CCCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1	REAL300018669659	1	56	1.0	-118.32	407.11	10.55	-107.77
CC(C)(C)[N@H+]1CCCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C1	REAL300018669659	1	56	1.0	-119.62	400.63	10.93	-108.69
O=C([O-])C(CCCC[NH2+]CC1=CC=C(CC2=CC=CC=C2)C=C1)CC(F)(F)F	REAL300018669660	0	54	0.0	-65.89	445.22	14.40	-51.49
O=C([O-])C(CCCC[NH2+]CC1=CC(C2=CC=CC=C2)=CC=N1)CC(F)(F)F	REAL300018669661	0	50	0.0	-65.11	412.46	11.56	-53.55
CC1=CC=C(C2CCC([NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])CC2)C=C1	REAL300018669662	0	57	0.0	-66.05	439.97	13.45	-52.60
COC1=CC(C)=CC(OC)=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669663	0	52	0.0	-57.89	420.14	9.32	-48.57
O=C([O-])C(CCCC[NH2+]CC1=CC=C(CF)C=C1)CC(F)(F)F	REAL300018669664	0	44	0.0	-67.32	370.40	10.76	-56.56
O=C([O-])C(CCCC[NH2+]CC1=CC=C2SC=CC2=C1)CC(F)(F)F	REAL300018669665	0	44	0.0	-69.04	379.35	11.32	-57.72
O=C([O-])C(CCCC[NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1)CC(F)(F)F	REAL300018669666	0	50	0.0	-70.57	411.84	11.61	-58.96
CC(CC1=CN(C)N=C1)[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669667	0	47	0.0	-68.72	380.96	9.02	-59.70
O=C([O-])C(CCCC[NH2+]C1CC2CC=CCC2C1)CC(F)(F)F	REAL300018669668	0	49	0.0	-65.38	377.68	11.06	-54.32
CC1=CC=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1C(F)(F)F	REAL300018669669	0	47	0.0	-67.48	387.27	11.56	-55.92
C=CCN1C=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=N1	REAL300018669670	0	45	0.0	-69.00	380.01	9.19	-59.81
O=C([O-])C(CCCC[NH2+]CC1=CC2=NNC=C2C=C1)CC(F)(F)F	REAL300018669671	0	44	0.0	-70.67	368.67	8.66	-62.01
CCC(C)C1=CC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=C1	REAL300018669672	0	53	0.0	-64.61	421.54	12.55	-52.06
O=C([O-])C(CCCC[NH2+]C1CCC2(C1)CCOCC2)CC(F)(F)F	REAL300018669673	0	52	0.0	-67.70	393.12	9.21	-58.49
CN1C(CC2=CC=CC=C2)=CN=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669674	0	54	0.0	-66.73	441.92	12.47	-54.26
O=C([O-])C(CCCC[NH2+]CC1=CC=CC2=C1CCCC2)CC(F)(F)F	REAL300018669675	0	51	0.0	-64.32	397.82	12.30	-52.02
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669676	0	48	0.0	-69.70	402.92	11.84	-57.86
O=C([O-])C(CCCC[NH2+]CC1=CC=C(N2C=CN=N2)C=C1)CC(F)(F)F	REAL300018669677	0	47	0.0	-79.38	395.24	9.87	-69.51
CC1=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C=CC2=CC=CC=C12	REAL300018669678	0	50	0.0	-66.08	399.40	12.69	-53.39
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669679	0	59	0.0	-67.52	468.05	11.61	-55.91
COC1=C2C=CNC2=CC=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669680	0	49	0.0	-64.85	403.81	9.38	-55.47
O=C([O-])C(CCCC[NH2+]CC1=CC=C(N2CCC(O)C2)C=C1)CC(F)(F)F	REAL300018669681	0	54	0.0	-67.39	430.47	6.97	-60.42
CCCN1N=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=C1C	REAL300018669682	0	50	0.0	-66.47	407.10	9.80	-56.67
CC1=CC(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])=CN=C1N1C=CC=N1	REAL300018669683	0	50	0.0	-74.89	415.00	11.30	-63.59
O=C([O-])C(CCCC[NH2+]C1CCC1CC1=CC=CC=C1)CC(F)(F)F	REAL300018669684	0	51	0.0	-65.29	407.52	12.91	-52.38
CCCN1N=C(C)C=C1C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-]	REAL300018669685	0	50	0.0	-71.02	408.83	9.77	-61.25
CN1C=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])C(C2CCC2)=N1	REAL300018669686	0	51	0.0	-68.82	414.03	10.36	-58.46
CC(C)(C)C1=NC=C(C[NH2+]CCCCC(CC(F)(F)F)C(=O)[O-])O1	REAL300018669687	0	49	0.0	-67.27	401.62	7.44	-59.83
O=C([O-])C(NCC1=CN(C2=CC=C(F)C(Cl)=C2)N=N1)C1CCCCO1	REAL300018669688	0	42	-1.0	-55.80	365.54	6.57	-49.23
O=C([O-])C([NH2+]CC1=CC(Cl)=CC2=C1OCC2)C1CCCCO1	REAL300018669689	0	42	0.0	-31.10	339.20	7.37	-23.73
COC1=CC=C(OC2=CC=C(C[NH2+]C(C(=O)[O-])C3CCCCO3)C=C2)C=C1	REAL300018669690	0	52	0.0	-37.75	406.99	9.26	-28.49
O=C([O-])C(NCC1=CN(CC2=CC=CN=C2)N=N1)C1CCCCO1	REAL300018669691	0	44	-1.0	-62.15	363.00	4.78	-57.37
O=C([O-])C(NCC1=CN(C2=CC=C(Cl)C(Cl)=C2)N=N1)C1CCCCO1	REAL300018669692	0	42	-1.0	-55.46	374.86	6.98	-48.48
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)(F)F)C(F)=C1)C1CCCCO1	REAL300018669693	0	44	0.0	-44.58	363.85	7.82	-36.76
O=C([O-])C([NH2+]CC=CC1=CC=C(F)C=C1F)C1CCCCO1	REAL300018669694	0	41	0.0	-43.43	329.60	8.27	-35.16
O=C([O-])C(NCC1=C(Br)C=CS1)C1CCCCO1	REAL300018669695	0	33	-1.0	-51.14	298.77	5.58	-45.56
O=C([O-])C([NH2+]CC1=C(Br)C=CS1)C1CCCCO1	REAL300018669695	1	34	0.0	-34.32	299.14	6.61	-27.71
O=C([O-])C([NH2+]CC1=CC(Br)=CC2=C1OCC2)C1CCCCO1	REAL300018669696	0	42	0.0	-31.12	343.77	7.47	-23.65
CC(C)C1=CC=C(CC[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1	REAL300018669697	0	49	0.0	-37.93	370.24	9.86	-28.07
CC1=CN2C=C(CNC(C(=O)[O-])C3CCCCO3)N=C2C=C1	REAL300018669698	0	42	-1.0	-58.01	337.84	6.91	-51.10
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=C(Cl)C=C2)S1)C1CCCCO1	REAL300018669699	0	43	0.0	-36.95	371.23	8.51	-28.44
O=C([O-])C(NCC1=CN=C(C2=CC=C(Cl)C=C2)S1)C1CCCCO1	REAL300018669699	1	42	-1.0	-48.30	370.42	7.23	-41.07
O=C([O-])C([NH2+]CC1=CC=C2C(=C1)CCN2CC1=CC=CC=C1)C1CCCCO1	REAL300018669700	0	56	0.0	-36.83	423.69	10.37	-26.46
CN(C)CC1=CN=C(CNC(C(=O)[O-])C2CCCCO2)S1	REAL300018669701	0	43	-1.0	-48.16	350.22	2.45	-45.71
C[NH+](C)CC1=CN=C(CNC(C(=O)[O-])C2CCCCO2)S1	REAL300018669701	1	44	0.0	-71.26	353.06	5.19	-66.07
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(C(F)(F)F)C=C2)N=C1)C1CCCCO1	REAL300018669702	0	47	0.0	-39.35	387.03	9.17	-30.18
CC1=CC=CC=C1N1C=C(CNC(C(=O)[O-])C2CCCCO2)N=N1	REAL300018669703	0	45	-1.0	-64.87	362.91	6.66	-58.21
COCCOCC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1	REAL300018669704	0	51	0.0	-36.39	398.04	7.03	-29.36
O=C([O-])C([NH2+]CC1=CC=C(C2CCCC2)C=C1)C1CCCCO1	REAL300018669705	0	50	0.0	-34.59	370.18	10.06	-24.53
O=C([O-])C([NH2+]CC1=CN(CC(F)F)N=C1)C1CCCCO1	REAL300018669706	0	40	0.0	-38.36	322.84	5.85	-32.51
O=C([O-])C([NH2+]CC1=CC=C(C2CCC2)C=C1)C1CCCCO1	REAL300018669707	0	47	0.0	-36.07	355.23	9.55	-26.52
CC1=C(CNC(C(=O)[O-])C2CCCCO2)N2C(C3CC3)=CSC2=N1	REAL300018669708	0	46	-1.0	-51.72	372.05	8.11	-43.61
CC1=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)N2C(C3CC3)=CSC2=N1	REAL300018669708	1	47	0.0	-32.58	368.61	9.07	-23.51
O=C([O-])C(NCC1=CC=NN1C1CCCC1)C1CCCCO1	REAL300018669709	0	46	-1.0	-52.92	354.80	6.48	-46.44
O=C([O-])C([NH2+]CC1=CC=NN1C1CCCC1)C1CCCCO1	REAL300018669709	1	47	0.0	-36.70	352.79	7.36	-29.34
CC1=NN(C2=CC=CC(F)=C2)C=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669710	0	47	0.0	-38.48	374.25	8.81	-29.67
CC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=CC=C1C(F)(F)F	REAL300018669711	0	43	0.0	-36.77	342.92	8.67	-28.10
O=C([O-])C(NCC1=CN=NN1C1=CC=CC=C1)C1CCCCO1	REAL300018669712	0	42	-1.0	-49.69	337.90	6.12	-43.57
O=C([O-])C([NH2+]CC1=CN=NN1C1=CC=CC=C1)C1CCCCO1	REAL300018669712	1	43	0.0	-34.49	338.07	6.77	-27.72
O=C([O-])C([NH2+]CC1=CC=C(OC2=CC=C(F)C=C2)N=C1)C1CCCCO1	REAL300018669713	0	47	0.0	-39.18	382.57	7.36	-31.82
O=C([O-])C([NH2+]CC1=CC=C2OCCOC2=C1)C1CCCCO1	REAL300018669714	0	43	0.0	-34.76	331.19	6.21	-28.55
O=C([O-])C([NH2+]CC1=CC=CC(Br)=C1)C1CCCCO1	REAL300018669715	0	37	0.0	-33.73	307.94	7.47	-26.26
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1OC	REAL300018669716	0	45	0.0	-37.25	347.25	6.36	-30.89
O=C([O-])C([NH2+]CC1=CC=CC=C1C(F)(F)F)C1CCCCO1	REAL300018669717	0	40	0.0	-39.71	317.99	8.04	-31.67
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1OC	REAL300018669718	0	48	0.0	-37.76	367.29	7.17	-30.59
O=C([O-])C(NCC1=CC=C(C2=CC=C(F)C=C2)O1)C1CCCCO1	REAL300018669719	0	43	-1.0	-52.86	355.33	7.63	-45.23
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=C(F)C=C2)O1)C1CCCCO1	REAL300018669719	1	44	0.0	-38.65	353.34	9.01	-29.64
O=C([O-])C([NH2+]CC1=CC(Br)=CS1)C1CCCCO1	REAL300018669720	0	34	0.0	-33.36	300.49	6.85	-26.51
O=C([O-])C(NCC1=CSC(C2=CC=C(F)C=C2)=N1)C1CCCCO1	REAL300018669721	0	42	-1.0	-51.17	358.97	6.63	-44.54
CC1=NN(C)C(Cl)=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669722	0	40	0.0	-33.66	325.64	5.71	-27.95
CC1=NN(C)C(Cl)=C1CNC(C(=O)[O-])C1CCCCO1	REAL300018669722	1	39	-1.0	-48.04	328.15	4.84	-43.20
O=C([O-])C([NH2+]CC1=CC=C(N2C=CC=N2)C=C1)C1CCCCO1	REAL300018669723	0	44	0.0	-43.16	344.99	8.07	-35.09
COC1=NC2=CC=CC=C2C=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669724	0	46	0.0	-40.01	359.33	6.16	-33.85
O=C([O-])C([NH2+]CC1=CC(C(F)(F)F)=CC=C1Cl)C1CCCCO1	REAL300018669725	0	40	0.0	-33.34	337.93	8.60	-24.74
O=C([O-])C([NH2+]CC1=CC=C(F)C(Cl)=C1)C1CCCCO1	REAL300018669726	0	37	0.0	-39.73	311.11	7.71	-32.02
O=C([O-])C([NH2+]CC1=CC=C(F)C(C(F)(F)F)=C1)C1CCCCO1	REAL300018669727	0	40	0.0	-42.36	332.82	8.21	-34.15
O=C([O-])C([NH2+]CC1=CC(Cl)=CC=C1Cl)C1CCCCO1	REAL300018669728	0	37	0.0	-28.63	316.10	8.01	-20.62
O=C([O-])C([NH2+]CC1=CC=C(F)C=C1C(F)(F)F)C1CCCCO1	REAL300018669729	0	40	0.0	-36.83	321.67	8.19	-28.64
O=C([O-])C([NH2+]CC1=CC(F)=CC(C(F)(F)F)=C1)C1CCCCO1	REAL300018669730	0	40	0.0	-38.72	334.94	8.04	-30.68
O=C([O-])C([NH2+]CC1=CC(F)=CC=C1Br)C1CCCCO1	REAL300018669731	0	37	0.0	-29.29	311.16	7.78	-21.51
O=C([O-])C([NH2+]CC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)C1CCCCO1	REAL300018669732	0	43	0.0	-38.73	364.43	8.87	-29.86
O=C([O-])C([NH2+]CC1=CC(Cl)=CC=C1F)C1CCCCO1	REAL300018669733	0	37	0.0	-30.92	310.81	7.69	-23.23
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=CC=N2)=C1)C1CCCCO1	REAL300018669734	0	46	0.0	-41.33	360.22	9.04	-32.29
CC1=NN(C(C)(C)C)C(C)=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669735	0	52	0.0	-32.02	382.79	7.66	-24.36
O=C([O-])C([NH2+]CC1=CC(Br)=CC(C(F)(F)F)=C1)C1CCCCO1	REAL300018669736	0	40	0.0	-36.73	346.99	8.48	-28.25
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C(Br)=C1	REAL300018669737	0	40	0.0	-26.38	324.40	8.26	-18.12
O=C([O-])C([NH2+]CC1=NC=CC=C1C(F)(F)F)C1CCCCO1	REAL300018669738	0	39	0.0	-35.89	308.71	5.91	-29.98
COC1=CC=C2OC(CNC(C(=O)[O-])C3CCCCO3)=CC2=C1	REAL300018669739	0	43	-1.0	-50.70	346.02	5.50	-45.20
COC1=CC=C2OC(C[NH2+]C(C(=O)[O-])C3CCCCO3)=CC2=C1	REAL300018669739	1	44	0.0	-39.51	345.85	6.97	-32.54
CC1=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C2=CC=CC=C2O1	REAL300018669740	0	43	0.0	-38.04	334.05	7.97	-30.07
CC1=C(CNC(C(=O)[O-])C2CCCCO2)C2=CC=CC=C2O1	REAL300018669740	1	42	-1.0	-59.41	337.07	7.06	-52.35
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1Br	REAL300018669741	0	40	0.0	-32.74	328.00	8.34	-24.40
CC1=CN2C(C[NH2+]C(C(=O)[O-])C3CCCCO3)=CN=C2C=C1	REAL300018669742	0	43	0.0	-40.52	337.70	8.04	-32.48
O=C([O-])C([NH2+]CC1=CN=C2C=CSC2=C1)C1CCCCO1	REAL300018669743	0	39	0.0	-40.21	321.35	6.44	-33.77
O=C([O-])C(NCC1=CN=C2C=CSC2=C1)C1CCCCO1	REAL300018669743	1	38	-1.0	-53.84	319.59	5.25	-48.59
CN1C2=CC(Cl)=CC=C2N=C1CNC(C(=O)[O-])C1CCCCO1	REAL300018669744	0	42	-1.0	-59.42	352.81	6.88	-52.54
CC1=CC(Cl)=CC(C)=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669745	0	43	0.0	-31.38	333.46	8.53	-22.85
O=C([O-])C([NH2+]CC1=CC=C(OC(F)F)C(F)=C1)C1CCCCO1	REAL300018669746	0	41	0.0	-40.09	333.99	6.81	-33.28
CC1=NN2C(=NC(C)=C2CNC(C(=O)[O-])C2CCCCO2)S1	REAL300018669747	0	41	-1.0	-57.24	342.16	5.14	-52.10
CC1=NN2C(=NC(C)=C2C[NH2+]C(C(=O)[O-])C2CCCCO2)S1	REAL300018669747	1	42	0.0	-39.59	341.84	6.25	-33.34
O=C([O-])C([NH2+]CC1=CC=CC(OCC2=CC=C(F)C=C2)=C1)C1CCCCO1	REAL300018669748	0	51	0.0	-34.47	404.38	10.40	-24.07
CN1C2=CC=C(Cl)C=C2N=C1CNC(C(=O)[O-])C1CCCCO1	REAL300018669749	0	42	-1.0	-48.51	352.05	6.87	-41.64
CC(C[NH2+]C(C(=O)[O-])C1CCCCO1)C1=CC=CC(Br)=C1	REAL300018669750	0	43	0.0	-36.64	343.95	8.78	-27.86
COC1=CC(Cl)=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1Cl	REAL300018669751	0	41	0.0	-36.04	346.72	7.23	-28.81
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=NC=C2)C=C1F)C1CCCCO1	REAL300018669752	0	46	0.0	-31.87	361.64	8.73	-23.14
O=C([O-])C([NH2+]CC1CCOC2=CC=CC=C21)C1CCCCO1	REAL300018669753	0	45	0.0	-39.65	334.49	7.50	-32.15
CC(C)(C)C1=NN(CC2=CC=CC=C2)C=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669754	0	59	0.0	-37.34	435.89	11.02	-26.32
CC1(C)CCC2=C(C1)SC(CNC(C(=O)[O-])C1CCCCO1)=N2	REAL300018669755	0	48	-1.0	-48.80	374.28	6.83	-41.97
O=C([O-])C(NCC1=CN=C(C2CCCO2)S1)C1CCCCO1	REAL300018669756	0	43	-1.0	-51.11	351.05	3.91	-47.20
O=C([O-])C([NH2+]CC1=CN=C(C2CCCO2)S1)C1CCCCO1	REAL300018669756	1	44	0.0	-37.63	350.68	5.09	-32.54
COC1=C(Br)C=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)S1	REAL300018669757	0	38	0.0	-36.43	329.87	6.05	-30.38
O=C([O-])C([NH2+]CC1=CN=CC(Br)=C1)C1CCCCO1	REAL300018669758	0	36	0.0	-37.92	305.65	5.77	-32.15
CCN1N=C(CNC(C(=O)[O-])C2CCCCO2)C2=CC=CC=C21	REAL300018669759	0	45	-1.0	-52.60	358.76	6.47	-46.13
O=C([O-])C([NH2+]CCCCC1=CC=CC(C(F)(F)F)=C1)C1CCCCO1	REAL300018669760	0	49	0.0	-40.83	391.74	10.48	-30.35
CCSC1=CC=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=C1	REAL300018669761	0	44	0.0	-32.49	350.19	9.01	-23.48
O=C([O-])C([NH2+]CCSCC1=CC=CC=C1)C1CCCCO1	REAL300018669762	0	44	0.0	-38.76	354.71	9.26	-29.50
COC1=CC=C(C2=CC=NC=C2)C=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669763	0	50	0.0	-33.69	384.14	8.07	-25.62
O=C([O-])C([NH2+]CCCC1=CC=C2OCCC2=C1)C1CCCCO1	REAL300018669764	0	48	0.0	-39.26	366.19	8.49	-30.77
COC1=C(Br)C=CC=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669765	0	41	0.0	-29.89	336.52	6.92	-22.97
O=C([O-])C([NH2+]CC1=CC(F)=CC(Cl)=C1)C1CCCCO1	REAL300018669766	0	37	0.0	-36.89	309.78	7.44	-29.45
O=C([O-])C([NH2+]CC1=CN(CC2=CC=C(F)C=C2)N=C1)C1CCCCO1	REAL300018669767	0	47	0.0	-42.78	377.34	8.79	-33.99
O=C([O-])C([NH2+]CCCC1=C(F)C=CC=C1Cl)C1CCCCO1	REAL300018669768	0	43	0.0	-35.84	349.66	9.10	-26.74
CC1=NC2=CC=C(C[NH2+]C(C(=O)[O-])C3CCCCO3)C=C2C=C1	REAL300018669769	0	45	0.0	-41.46	349.34	7.84	-33.62
CC(C[NH2+]C(C(=O)[O-])C1CCCCO1)C1=CC=CC(Cl)=C1	REAL300018669770	0	43	0.0	-36.77	339.38	8.68	-28.09
O=C([O-])C([NH2+]CC1=CC=C(Cl)C=C1F)C1CCCCO1	REAL300018669771	0	37	0.0	-38.83	311.09	7.66	-31.17
O=C([O-])C(NCC1=CC=C(Br)O1)C1CCCCO1	REAL300018669772	0	33	-1.0	-45.26	291.12	4.55	-40.71
CC1=CC(C(F)(F)F)=CC=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669773	0	43	0.0	-34.83	342.05	8.76	-26.07
COC1=CC=C2N=C(CNC(C(=O)[O-])C3CCCCO3)SC2=C1	REAL300018669774	0	42	-1.0	-54.24	350.45	4.75	-49.49
COC1=CC=C2N=C(C[NH2+]C(C(=O)[O-])C3CCCCO3)SC2=C1	REAL300018669774	1	43	0.0	-34.33	348.29	5.68	-28.65
O=C([O-])C([NH2+]CC1=CC(Br)=C(Cl)S1)C1CCCCO1	REAL300018669775	0	34	0.0	-34.92	314.37	7.17	-27.75
CCN(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=N1	REAL300018669776	0	47	0.0	-36.99	359.92	7.75	-29.24
COCCN(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=N1	REAL300018669777	0	51	0.0	-37.70	391.30	6.93	-30.77
CC(C)N(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=N1	REAL300018669778	0	50	0.0	-36.67	376.20	8.23	-28.44
O=C([O-])C([NH2+]CC1=CC=C(OCC2CC2)C=C1)C1CCCCO1	REAL300018669779	0	48	0.0	-37.02	369.67	8.67	-28.35
O=C([O-])C(NCC1=NC=CN1C1=CC=CC=C1)C1CCCCO1	REAL300018669780	0	43	-1.0	-55.39	344.64	7.36	-48.03
O=C([O-])C([NH2+]CC1=CC=C(Cl)C(Br)=C1)C1CCCCO1	REAL300018669781	0	37	0.0	-38.81	324.65	8.22	-30.59
O=C([O-])C([NH2+]CC1=CC(Cl)=CC(F)=C1[O-])C1CCCCO1	REAL300018669782	0	37	-1.0	-68.09	317.83	5.66	-62.43
O=C([O-])C([NH2+]CC1=CC=C(Br)C2=CC=CN=C12)C1CCCCO1	REAL300018669783	0	42	0.0	-29.70	346.82	8.20	-21.50
COC1=CC(Br)=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1O	REAL300018669784	0	42	0.0	-32.76	345.10	4.66	-28.10
COC1=CC(Br)=C(CNC(C(=O)[O-])C2CCCCO2)C=C1O	REAL300018669784	1	41	-1.0	-54.83	345.29	3.46	-51.37
O=C([O-])C(NCC1=CC=C(OC2=CC=CC=C2)O1)C1CCCCO1	REAL300018669785	0	44	-1.0	-47.83	353.77	7.44	-40.39
COC1=CC(C2=CC=CC=C2)=CC=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669786	0	51	0.0	-31.58	390.76	9.95	-21.63
O=C([O-])C([NH2+]CC1=CC=C(SC(F)F)C=C1)C1CCCCO1	REAL300018669787	0	41	0.0	-37.56	339.30	8.23	-29.33
O=C([O-])C(NCC1=CC=C(SC2=CC=CC=N2)O1)C1CCCCO1	REAL300018669788	0	43	-1.0	-53.34	364.75	6.85	-46.49
O=C([O-])C([NH2+]CC1=CC=C(OC2=CC=CC(F)=C2)C=C1)C1CCCCO1	REAL300018669789	0	48	0.0	-37.45	382.60	10.01	-27.44
CC(O)C1=NC=C(CNC(C(=O)[O-])C2CCCCO2)S1	REAL300018669790	0	39	-1.0	-51.58	326.74	1.37	-50.21
CC(O)C1=NC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)S1	REAL300018669790	1	40	0.0	-36.07	325.57	2.27	-33.80
CC(C)(C)C1=CC=C(CC[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1	REAL300018669791	0	52	0.0	-37.26	384.99	10.19	-27.07
CN1N=CC(Br)=C1CNC(C(=O)[O-])C1CCCCO1	REAL300018669792	0	36	-1.0	-47.37	310.59	4.15	-43.22
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1F	REAL300018669793	0	44	0.0	-40.65	344.28	7.36	-33.29
O=C([O-])C(NCC1=CN=C(C2=CC=CO2)S1)C1CCCCO1	REAL300018669794	0	39	-1.0	-55.84	336.60	5.04	-50.80
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CO2)S1)C1CCCCO1	REAL300018669794	1	40	0.0	-37.74	334.48	6.16	-31.58
CC(C)(C)C1=CN=C(CNC(C(=O)[O-])C2CCCCO2)S1	REAL300018669795	0	44	-1.0	-51.43	355.44	5.74	-45.69
CSC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)S1	REAL300018669796	0	38	0.0	-35.37	322.01	7.48	-27.89
CSC1=CC=C(CNC(C(=O)[O-])C2CCCCO2)S1	REAL300018669796	1	37	-1.0	-51.40	321.24	6.09	-45.31
O=C([O-])C([NH2+]CC1=CC=C(OCCCCl)C=C1)C1CCCCO1	REAL300018669797	0	47	0.0	-37.35	377.50	8.73	-28.62
CN1C=C(C2=CC=C(C[NH2+]C(C(=O)[O-])C3CCCCO3)C=C2)C=N1	REAL300018669798	0	47	0.0	-41.19	366.76	8.16	-33.03
CN(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C(C(F)(F)F)=C1	REAL300018669799	0	48	0.0	-35.74	365.94	8.51	-27.23
CN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=N1	REAL300018669800	0	51	0.0	-39.77	397.84	9.39	-30.38
O=C([O-])C([NH2+]CC1CCC(C2=CC=CC=C2)CC1)C1CCCCO1	REAL300018669801	0	53	0.0	-36.42	384.96	10.82	-25.60
O=C([O-])C([NH2+]CC(CC1=CC=CC=C1)CC1=CC=CC=C1)C1CCCCO1	REAL300018669802	0	56	0.0	-30.00	413.11	12.66	-17.34
O=C([O-])C(NCC1=C(Br)N2C=CC=CC2=N1)C1CCCCO1	REAL300018669803	0	39	-1.0	-60.31	336.18	6.64	-53.67
CN1C=C(C2=CC=C(C[NH2+]C(C(=O)[O-])C3CCCCO3)S2)C=N1	REAL300018669804	0	44	0.0	-37.32	360.59	7.55	-29.77
CN1C=C(C2=CC=C(CNC(C(=O)[O-])C3CCCCO3)S2)C=N1	REAL300018669804	1	43	-1.0	-51.54	360.96	6.37	-45.17
CC(C[NH2+]C(C(=O)[O-])C1CCCCO1)C1=CC=C(C(F)(F)F)C=C1	REAL300018669805	0	46	0.0	-41.55	364.22	9.25	-32.30
O=C([O-])C([NH2+]CC1=C(Cl)N(CC2=CC=CC=C2)N=C1)C1CCCCO1	REAL300018669806	0	47	0.0	-32.39	387.83	9.13	-23.26
O=C([O-])C(NCC1=C(Cl)N(CC2=CC=CC=C2)N=C1)C1CCCCO1	REAL300018669806	1	46	-1.0	-53.32	388.44	7.92	-45.40
COC1=CC=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=C1OC	REAL300018669807	0	45	0.0	-30.55	345.37	6.13	-24.42
CC1=NN(C)C2=NC=C(C[NH2+]C(C(=O)[O-])C3CCCCO3)C=C12	REAL300018669808	0	45	0.0	-38.97	352.96	6.78	-32.19
CN1C=NC2=CC(C[NH2+]C(C(=O)[O-])C3CCCCO3)=CC=C21	REAL300018669809	0	43	0.0	-35.67	335.08	8.40	-27.27
CN1N=NC2=CC(C[NH2+]C(C(=O)[O-])C3CCCCO3)=CC=C21	REAL300018669810	0	42	0.0	-46.96	332.49	5.60	-41.36
O=C([O-])C([NH2+]CCCCCOC1=CC=CC=C1)C1CCCCO1	REAL300018669811	0	50	0.0	-38.10	381.76	9.02	-29.08
O=C([O-])C([NH2+]CC1=CC=C(OC(F)F)C(Br)=C1)C1CCCCO1	REAL300018669812	0	41	0.0	-38.67	348.17	7.39	-31.28
O=C([O-])C([NH2+]CC1=CC=CC(OCC2=CC=C(F)C=C2F)=C1)C1CCCCO1	REAL300018669813	0	51	0.0	-36.17	408.04	10.37	-25.80
O=C([O-])C([NH2+]CC1=CN(CC2=CC=C(C(F)(F)F)C=C2)N=C1)C1CCCCO1	REAL300018669814	0	50	0.0	-43.98	411.49	9.83	-34.15
COCC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1	REAL300018669815	0	51	0.0	-35.80	390.39	7.33	-28.47
O=C([O-])C(NCC1=CC=NN1CCC1=CC=CC=C1)C1CCCCO1	REAL300018669816	0	49	-1.0	-53.63	393.50	8.22	-45.41
O=C([O-])C([NH2+]CC1=CC=NN1CCC1=CC=CC=C1)C1CCCCO1	REAL300018669816	1	50	0.0	-36.15	385.76	9.17	-26.98
NS(=O)(=O)C1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=CC=C1Cl	REAL300018669817	0	42	0.0	-49.88	356.80	2.44	-47.44
O=C([O-])C([NH2+]CC1=CC=C(OC2CCOC2)C=C1)C1CCCCO1	REAL300018669818	0	49	0.0	-36.14	372.85	6.72	-29.42
O=C([O-])C(NCC1=CN=C(C2=CC=CC=C2F)S1)C1CCCCO1	REAL300018669819	0	42	-1.0	-51.95	359.54	7.46	-44.49
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CC=C2F)S1)C1CCCCO1	REAL300018669819	1	43	0.0	-36.63	356.22	8.32	-28.31
CN1C=C(C2=NC(CNC(C(=O)[O-])C3CCCCO3)=CS2)C=N1	REAL300018669820	0	42	-1.0	-52.94	356.51	4.27	-48.67
COC1=CC=C(C2=CC=CC=C2C)C=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669821	0	54	0.0	-36.80	415.09	10.46	-26.34
COC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=CC(OC)=C1OCC(F)F	REAL300018669822	0	52	0.0	-41.85	415.57	7.49	-34.36
O=C([O-])C([NH2+]CC1=CC=NC2=C(Br)C=CC=C12)C1CCCCO1	REAL300018669823	0	42	0.0	-37.39	343.57	8.04	-29.35
CC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=NC=C1Br	REAL300018669824	0	39	0.0	-38.99	323.32	6.51	-32.48
CC(C)(C)C1=CSC(CNC(C(=O)[O-])C2CCCCO2)=N1	REAL300018669825	0	44	-1.0	-50.51	353.39	5.69	-44.82
O=C([O-])C([NH2+]CC1=NC=C(Br)C=C1F)C1CCCCO1	REAL300018669826	0	36	0.0	-32.24	308.34	5.85	-26.39
O=C([O-])C(NCC1=NC=C(Br)C=C1F)C1CCCCO1	REAL300018669826	1	35	-1.0	-49.44	311.70	4.97	-44.47
CC1=CC(Br)=CN2C(C[NH2+]C(C(=O)[O-])C3CCCCO3)=CN=C12	REAL300018669827	0	43	0.0	-37.72	359.04	8.58	-29.14
O=C([O-])C(NCC1=CN=C(C2CCCC2)S1)C1CCCCO1	REAL300018669828	0	45	-1.0	-54.10	361.38	6.38	-47.72
O=C([O-])C([NH2+]CC1=CN=C(C2CCCC2)S1)C1CCCCO1	REAL300018669828	1	46	0.0	-36.09	361.37	7.59	-28.50
O=C([O-])C([NH2+]CC1=CN=C(C2=C(F)C=CC=C2F)S1)C1CCCCO1	REAL300018669829	0	43	0.0	-38.95	362.66	8.21	-30.74
O=C([O-])C(NCC1=CN=C(C2CCCCC2)S1)C1CCCCO1	REAL300018669830	0	48	-1.0	-53.62	380.08	6.96	-46.66
O=C([O-])C([NH2+]CC1=CN=C(C2CCCCC2)S1)C1CCCCO1	REAL300018669830	1	49	0.0	-34.63	377.24	8.08	-26.55
CC(C)CC1=NC=C(CNC(C(=O)[O-])C2CCCCO2)S1	REAL300018669831	0	44	-1.0	-48.41	353.41	5.64	-42.77
CC(C)CC1=NC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)S1	REAL300018669831	1	45	0.0	-33.67	355.19	7.08	-26.59
O=C([O-])C(NCC1=CN=C(C2=CC=CS2)S1)C1CCCCO1	REAL300018669832	0	39	-1.0	-54.82	346.00	6.04	-48.78
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CS2)S1)C1CCCCO1	REAL300018669832	1	40	0.0	-35.90	343.58	7.15	-28.75
O=C([O-])C(NCC1=CN=C(C2=CC=CC(Cl)=C2)S1)C1CCCCO1	REAL300018669833	0	42	-1.0	-54.10	370.56	7.48	-46.62
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CC(Cl)=C2)S1)C1CCCCO1	REAL300018669833	1	43	0.0	-36.90	370.26	8.70	-28.20
O=C([O-])C(NCC1=CN=C(C2=CSC=C2)S1)C1CCCCO1	REAL300018669834	0	39	-1.0	-53.31	345.00	5.96	-47.35
O=C([O-])C([NH2+]CC1=CN=C(C2=CSC=C2)S1)C1CCCCO1	REAL300018669834	1	40	0.0	-33.59	343.65	7.05	-26.54
CC1=CC=C(C2=NC=C(C[NH2+]C(C(=O)[O-])C3CCCCO3)S2)C=C1C	REAL300018669835	0	49	0.0	-35.40	390.08	9.28	-26.12
CC1=CC=C(C2=NC=C(CNC(C(=O)[O-])C3CCCCO3)S2)C=C1C	REAL300018669835	1	48	-1.0	-54.72	392.24	8.23	-46.49
CC1=CC=C(C2=NC=C(CNC(C(=O)[O-])C3CCCCO3)S2)O1	REAL300018669836	0	42	-1.0	-49.26	356.72	5.61	-43.65
CC1=CC=C(C2=NC=C(C[NH2+]C(C(=O)[O-])C3CCCCO3)S2)O1	REAL300018669836	1	43	0.0	-37.05	359.21	6.87	-30.18
CC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=C(Br)C=C1F	REAL300018669837	0	40	0.0	-26.95	330.96	8.41	-18.54
CC1=CC(Br)=CC=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669838	0	40	0.0	-32.82	322.79	8.29	-24.53
O=C([O-])C(NCC1=CN=C(CCC2=CC=CC=C2)S1)C1CCCCO1	REAL300018669839	0	48	-1.0	-48.84	396.60	8.20	-40.64
O=C([O-])C([NH2+]CC1=CN=C(CCC2=CC=CC=C2)S1)C1CCCCO1	REAL300018669839	1	49	0.0	-35.08	398.39	9.63	-25.45
COCCC1=NC=C(CNC(C(=O)[O-])C2CCCCO2)S1	REAL300018669840	0	42	-1.0	-51.53	349.67	3.75	-47.78
COCCC1=NC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)S1	REAL300018669840	1	43	0.0	-36.14	348.49	4.64	-31.50
O=C([O-])C([NH2+]CC1=CN(CC(F)(F)F)N=C1)C1CCCCO1	REAL300018669841	0	40	0.0	-46.71	331.70	6.12	-40.59
O=C([O-])C(NCC1=NC2=CC(Br)=CC=C2O1)C1CCCCO1	REAL300018669842	0	38	-1.0	-52.06	332.72	3.55	-48.51
O=C([O-])C([NH2+]CCCC1=C(Cl)C=CC=C1Cl)C1CCCCO1	REAL300018669843	0	43	0.0	-35.29	359.61	9.55	-25.74
O=C([O-])C([NH2+]CC1=CC=C(Cl)C=C1Br)C1CCCCO1	REAL300018669844	0	37	0.0	-34.03	316.69	8.02	-26.01
CC1=C(Br)C=NC=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669845	0	39	0.0	-34.52	316.99	6.51	-28.01
O=C([O-])C([NH2+]CC1=CN2C=CC(Br)=CC2=N1)C1CCCCO1	REAL300018669846	0	40	0.0	-33.10	337.77	8.08	-25.02
COC1=CC=C(CN2C=C(CNC(C(=O)[O-])C3CCCCO3)N=N2)C=C1	REAL300018669847	0	49	-1.0	-68.24	396.77	5.58	-62.66
CC1=NN(C2=CC=CC=C2F)C=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669848	0	47	0.0	-44.76	373.10	8.87	-35.89
CC1=NN(C2=CC=C(C)C=C2)C=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669849	0	50	0.0	-36.06	388.31	9.63	-26.43
O=C([O-])C(NCC1=CN=C(C2=CC=CN=C2)S1)C1CCCCO1	REAL300018669850	0	41	-1.0	-54.92	348.86	5.23	-49.69
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CN=C2)S1)C1CCCCO1	REAL300018669850	1	42	0.0	-38.15	348.53	6.40	-31.75
O=C([O-])C(NCC1=CC(Br)=C([N+](=O)[O-])S1)C1CCCCO1	REAL300018669851	0	35	-1.0	-48.07	327.08	6.19	-41.88
CC(CCC1=CC=CC=C1)C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669852	0	49	0.0	-35.60	366.30	9.97	-25.63
COC1=CC=C(CC(C)C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1F	REAL300018669853	0	50	0.0	-38.04	380.95	8.56	-29.48
CC1=C(C)C=C2OC(CNC(C(=O)[O-])C3CCCCO3)=CC2=C1	REAL300018669854	0	45	-1.0	-49.53	353.19	7.41	-42.12
CC1=C(C)C=C2OC(C[NH2+]C(C(=O)[O-])C3CCCCO3)=CC2=C1	REAL300018669854	1	46	0.0	-33.30	352.83	8.59	-24.71
CCC1=NN(C)C(CC)=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669855	0	49	0.0	-30.71	365.73	7.42	-23.29
O=C([O-])C(NCC1=CN=C(C2CCC2)S1)C1CCCCO1	REAL300018669856	0	42	-1.0	-48.24	344.61	6.28	-41.96
O=C([O-])C([NH2+]CC1=CN=C(C2CCC2)S1)C1CCCCO1	REAL300018669856	1	43	0.0	-33.66	341.24	7.16	-26.50
CCC1=C2OC(CNC(C(=O)[O-])C3CCCCO3)=CC2=CC=C1	REAL300018669857	0	45	-1.0	-49.74	357.78	7.64	-42.10
CCC1=C2OC(C[NH2+]C(C(=O)[O-])C3CCCCO3)=CC2=CC=C1	REAL300018669857	1	46	0.0	-34.37	360.25	8.91	-25.46
CC(C[NH2+]C(C(=O)[O-])C1CCCCO1)C1=CC=C(S(C)(=O)=O)C=C1	REAL300018669858	0	49	0.0	-47.27	384.00	5.91	-41.36
O=C([O-])C(NCC1=NC2=CC=C(Br)C=C2S1)C1CCCCO1	REAL300018669859	0	38	-1.0	-49.91	341.80	6.05	-43.86
O=C([O-])C(NCC1=CN(CC2CCCO2)N=N1)C1CCCCO1	REAL300018669860	0	46	-1.0	-67.84	363.85	3.58	-64.26
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(F)C=C2Cl)N=N1)C1CCCCO1	REAL300018669861	0	43	0.0	-47.25	363.05	7.45	-39.80
O=C([O-])C(NCC1=CN(C2=CC=C(F)C=C2Cl)N=N1)C1CCCCO1	REAL300018669861	1	42	-1.0	-64.92	365.19	6.52	-58.40
O=C([O-])C([NH2+]CC1=CN(C2=CC=CC=C2Br)N=N1)C1CCCCO1	REAL300018669862	0	43	0.0	-49.64	355.66	7.36	-42.28
O=C([O-])C(NCC1=CN(C2=CC=CC=C2Br)N=N1)C1CCCCO1	REAL300018669862	1	42	-1.0	-68.39	357.86	6.49	-61.90
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(Cl)C=C2Cl)N=N1)C1CCCCO1	REAL300018669863	0	43	0.0	-46.76	373.37	7.89	-38.87
O=C([O-])C(NCC1=CN(C2=CC=C(Cl)C=C2Cl)N=N1)C1CCCCO1	REAL300018669863	1	42	-1.0	-64.55	374.83	7.00	-57.55
CC1=CC(C)=C(C=CC[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1C	REAL300018669864	0	50	0.0	-35.05	375.43	10.17	-24.88
CC(=CC1=CC=CC=C1OC(F)F)C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669865	0	48	0.0	-40.18	376.11	8.36	-31.82
CC(=CC1=CC=CC=C1C(F)(F)F)C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669866	0	47	0.0	-34.70	370.23	9.78	-24.92
COCC1=CC=CC=C1C=C(C)C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669867	0	51	0.0	-36.10	385.80	8.69	-27.41
CN1N=C(Br)C=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669868	0	37	0.0	-34.17	310.84	5.26	-28.91
O=C([O-])C([NH2+]CC1=CC=C(CC(F)(F)F)C=C1)C1CCCCO1	REAL300018669869	0	43	0.0	-37.67	347.65	8.66	-29.01
O=C([O-])C([NH2+]CC1CCN(C2=CC=CC=C2)C1)C1CCCCO1	REAL300018669870	0	49	0.0	-36.89	361.77	7.42	-29.47
CN1N=C(C(F)(F)F)C=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669871	0	40	0.0	-34.41	327.90	5.62	-28.79
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2CCCCO2)S1	REAL300018669872	0	38	-1.0	-51.91	335.31	-0.20	-52.11
CC1=NN2C(=NC(C(C)C)=C2CNC(C(=O)[O-])C2CCCCO2)S1	REAL300018669873	0	47	-1.0	-54.36	386.37	6.64	-47.72
CC1=NN2C(=NC(C(C)C)=C2C[NH2+]C(C(=O)[O-])C2CCCCO2)S1	REAL300018669873	1	48	0.0	-31.25	381.17	7.48	-23.77
O=C([O-])C([NH2+]CC1C2CC3CC(C2)CC1C3)C1CCCCO1	REAL300018669874	0	51	0.0	-35.16	339.28	8.81	-26.35
CCOP(=O)(CCC[NH2+]C(C(=O)[O-])C1CCCCO1)OCC	REAL300018669875	0	50	0.0	-37.05	391.01	6.89	-30.16
O=C([O-])C([NH2+]CC1=CC=CC(C2CCCC2)=C1)C1CCCCO1	REAL300018669876	0	50	0.0	-33.33	372.73	10.36	-22.97
O=C([O-])C([NH2+]CC1=CC=C2OCCCCOC2=C1)C1CCCCO1	REAL300018669877	0	49	0.0	-42.12	368.55	7.85	-34.27
COC1=CC(OC)=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1F	REAL300018669878	0	45	0.0	-38.51	353.34	5.69	-32.82
CC(C)OC(C[NH2+]C(C(=O)[O-])C1CCCCO1)C1=CC=CC=C1	REAL300018669879	0	50	0.0	-40.05	379.01	8.65	-31.40
CCCCCCCCCC(C)CC[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669880	0	63	0.0	-34.53	456.67	12.22	-22.31
COC(C[NH2+]C(C(=O)[O-])C1CCCCO1)CC1=CC=CC=C1	REAL300018669881	0	47	0.0	-38.11	354.63	7.49	-30.62
CCN(CC)C1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1	REAL300018669882	0	51	0.0	-34.66	381.78	9.17	-25.49
O=C([O-])C([NH2+]CC1=CC=C(Br)C=C1)C1CCCCO1	REAL300018669883	0	37	0.0	-34.60	308.78	7.70	-26.90
COC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=CC(OC)=C1OC	REAL300018669884	0	49	0.0	-38.76	380.71	6.24	-32.52
O=C([O-])C([NH2+]CC1=CC=C(Cl)C=C1Cl)C1CCCCO1	REAL300018669885	0	37	0.0	-35.00	314.69	7.97	-27.03
O=C([O-])C([NH2+]CC1=CC=C(N2CCOCC2)C=C1)C1CCCCO1	REAL300018669886	0	50	0.0	-37.93	373.48	5.80	-32.13
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C(C)=C1Br	REAL300018669887	0	43	0.0	-34.94	334.05	8.44	-26.50
O=C([O-])C([NH2+]CC=CC1=CC=C(OCC2=CC=CC=C2)C=C1)C1CCCCO1	REAL300018669888	0	55	0.0	-37.02	428.94	11.62	-25.40
CC(C[NH2+]C(C(=O)[O-])C1CCCCO1)C1=CC(F)=CC(F)=C1	REAL300018669889	0	43	0.0	-38.67	336.11	8.51	-30.16
CC1=CC=NC(CNC(C(=O)[O-])C2CCCCO2)=C1Br	REAL300018669890	0	38	-1.0	-58.65	320.75	5.19	-53.46
O=C([O-])C([NH2+]CC1=CC(OC(F)F)=CC=C1Br)C1CCCCO1	REAL300018669891	0	41	0.0	-34.76	340.23	7.23	-27.53
CN1N=C2CCCCC2=C1CNC(C(=O)[O-])C1CCCCO1	REAL300018669892	0	46	-1.0	-53.97	352.02	5.95	-48.02
CN1N=C2CCCCC2=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669892	1	47	0.0	-37.25	353.68	6.95	-30.30
COCCCN1N=CC=C1CNC(C(=O)[O-])C1CCCCO1	REAL300018669893	0	46	-1.0	-52.11	366.48	4.26	-47.85
COCCCN1N=CC=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669893	1	47	0.0	-36.49	362.36	5.32	-31.17
NS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1Cl	REAL300018669894	0	42	0.0	-44.28	355.86	2.64	-41.64
CSCC1=CN=C(CNC(C(=O)[O-])C2CCCCO2)S1	REAL300018669895	0	39	-1.0	-48.87	340.09	4.84	-44.03
O=C([O-])C([NH2+]CC1=CSC=C1C(F)(F)F)C1CCCCO1	REAL300018669896	0	37	0.0	-38.02	302.91	6.76	-31.26
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC=C2)C(Cl)=C1)C1CCCCO1	REAL300018669897	0	47	0.0	-38.07	379.72	11.02	-27.05
CC1=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)SC2=C(Cl)C=CC=C12	REAL300018669898	0	43	0.0	-39.01	359.14	9.67	-29.34
O=C([O-])C(NCC1=NC2=CC([N+](=O)[O-])=CC=C2O1)C1CCCCO1	REAL300018669899	0	40	-1.0	-50.25	338.29	3.62	-46.63
O=C([O-])C([NH2+]CC1=C(C(F)(F)F)SC=C1)C1CCCCO1	REAL300018669900	0	37	0.0	-26.22	309.50	7.17	-19.05
O=C([O-])C(NCC1=CC=NN1C1CCOCC1)C1CCCCO1	REAL300018669901	0	47	-1.0	-49.85	362.90	4.58	-45.27
O=C([O-])C([NH2+]CC1=CC=NN1C1CCOCC1)C1CCCCO1	REAL300018669901	1	48	0.0	-40.05	365.12	5.58	-34.47
C[C@]1(C[NH2+]C(C(=O)[O-])C2CCCCO2)C[C@@H]1C1=CC=CC=C1	REAL300018669902	0	47	0.0	-36.39	348.79	9.87	-26.52
CC1=NN(C2=CC(C)=CC=C2)C=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669903	0	50	0.0	-38.91	385.82	9.31	-29.60
O=C([O-])C(NCC1=CC=NN1CC1CCC1)C1CCCCO1	REAL300018669904	0	46	-1.0	-52.68	355.83	6.35	-46.33
O=C([O-])C([NH2+]CC1=CC=NN1CC1CCC1)C1CCCCO1	REAL300018669904	1	47	0.0	-32.91	357.28	7.61	-25.30
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C(OC)=C1	REAL300018669905	0	45	0.0	-30.03	344.30	5.71	-24.32
O=C([O-])C([NH2+]CC1=CC=C(C(F)(F)F)C=C1)C1CCCCO1	REAL300018669906	0	40	0.0	-36.15	326.22	8.08	-28.07
CCN(CC1=CC=CC=C1)C1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1	REAL300018669907	0	58	0.0	-36.48	431.04	11.76	-24.72
O=C([O-])C([NH2+]CC1=CC=C(OC(F)F)C=C1)C1CCCCO1	REAL300018669908	0	41	0.0	-38.23	328.73	6.55	-31.68
O=C([O-])C([NH2+]CC1=CC=CC(OC2=CC=CC=C2)=C1)C1CCCCO1	REAL300018669909	0	48	0.0	-39.12	377.11	9.96	-29.16
O=C([O-])C([NH2+]CC=CC1=CC=CC=C1[N+](=O)[O-])C1CCCCO1	REAL300018669910	0	43	0.0	-51.26	343.34	8.74	-42.52
O=C([O-])C([NH2+]CC1=CC=CC(C(F)(F)F)=C1)C1CCCCO1	REAL300018669911	0	40	0.0	-33.83	327.22	8.15	-25.68
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C(OC)=C1OC	REAL300018669912	0	49	0.0	-39.05	378.57	6.06	-32.99
COC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=CC=C1OCC1=CC=CC=C1	REAL300018669913	0	55	0.0	-37.52	427.20	10.23	-27.29
O=C([O-])C([NH2+]CC1=CC=C(OCC2=CC=CC=C2)C=C1)C1CCCCO1	REAL300018669914	0	51	0.0	-39.67	400.74	10.25	-29.42
COC1=CC=C(Br)C=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669915	0	41	0.0	-32.81	336.93	7.04	-25.77
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC=C2)C=C1)C1CCCCO1	REAL300018669916	0	47	0.0	-38.11	363.69	10.38	-27.73
COC1=CC(OC)=C(OC)C=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669917	0	49	0.0	-38.33	373.49	5.43	-32.90
O=C([O-])C([NH2+]CC1=CC=CC(OCC2=CC=CC=C2)=C1)C1CCCCO1	REAL300018669918	0	51	0.0	-33.23	397.95	10.33	-22.90
O=C([O-])C([NH2+]CC1=CC=CC=C1Br)C1CCCCO1	REAL300018669919	0	37	0.0	-27.89	302.05	7.45	-20.44
O=C([O-])C([NH2+]CC1=CC2=CC=CN=C2C=C1)C1CCCCO1	REAL300018669920	0	42	0.0	-42.56	330.59	7.32	-35.24
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1OCC1=CC=CC=C1	REAL300018669921	0	55	0.0	-39.98	429.01	10.33	-29.65
CC(C)(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1	REAL300018669922	0	49	0.0	-34.59	362.84	9.19	-25.40
CC1=NN(C2=CC=CC=C2)C=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669923	0	47	0.0	-35.51	365.17	8.86	-26.65
COC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=CC=C1OC(F)F	REAL300018669924	0	45	0.0	-37.88	357.01	6.64	-31.24
O=C([O-])C(NCC1=CC=C(C2=CC=C(Br)C=C2)O1)C1CCCCO1	REAL300018669925	0	43	-1.0	-52.56	370.21	8.19	-44.37
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=C(Br)C=C2)O1)C1CCCCO1	REAL300018669925	1	44	0.0	-38.28	368.22	9.57	-28.71
O=C([O-])C([NH2+]CC[C@@H]1C[C@H]1C1=CC=CC=C1)C1CCCCO1	REAL300018669926	0	47	0.0	-38.40	359.11	10.03	-28.37
CC1=CC(C)=C(C=CC[NH2+]C(C(=O)[O-])C2CCCCO2)C(C)=C1	REAL300018669927	0	50	0.0	-36.83	376.66	10.00	-26.83
O=C([O-])C([NH2+]CC1=CC=CC(CC2CCC2)=C1)C1CCCCO1	REAL300018669928	0	50	0.0	-33.14	377.75	10.56	-22.58
CN1N=C2CCSCC2=C1CNC(C(=O)[O-])C1CCCCO1	REAL300018669929	0	44	-1.0	-50.78	353.11	5.34	-45.44
CN1N=C2CCSCC2=C1C[NH2+]C(C(=O)[O-])C1CCCCO1	REAL300018669929	1	45	0.0	-34.48	350.09	6.50	-27.98
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=CC=C1OC	REAL300018669930	0	48	0.0	-38.54	369.10	7.28	-31.26
CCCCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1	REAL300018669931	0	53	0.0	-35.14	403.34	9.66	-25.48
O=C([O-])C(NCC1=CC=C(C2=CC=CC([N+](=O)[O-])=C2)O1)C1CCCCO1	REAL300018669932	0	45	-1.0	-57.66	377.92	8.30	-49.36
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC([N+](=O)[O-])=C2)O1)C1CCCCO1	REAL300018669932	1	46	0.0	-38.16	375.08	9.42	-28.74
O=C([O-])C(NCC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2)O1)C1CCCCO1	REAL300018669933	0	45	-1.0	-52.77	375.44	8.23	-44.54
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2)O1)C1CCCCO1	REAL300018669933	1	46	0.0	-43.14	375.13	9.61	-33.53
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1Br	REAL300018669934	0	41	0.0	-33.76	336.61	7.02	-26.74
CCCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1OC	REAL300018669935	0	54	0.0	-36.08	410.29	8.75	-27.33
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1OC	REAL300018669936	0	51	0.0	-38.39	390.60	8.08	-30.31
C=CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1OC	REAL300018669937	0	49	0.0	-38.86	382.01	7.86	-31.00
CCCCCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1OC	REAL300018669938	0	60	0.0	-36.68	455.09	10.42	-26.26
O=C([O-])C(NCC1=CC=C(C2=CC=C(Cl)C=C2)O1)C1CCCCO1	REAL300018669939	0	43	-1.0	-52.64	365.65	8.08	-44.56
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)O1)C1CCCCO1	REAL300018669939	1	44	0.0	-38.19	363.65	9.46	-28.73
O=C([O-])C(NCC1=CC=C(C2=CC=CC=C2Cl)O1)C1CCCCO1	REAL300018669940	0	43	-1.0	-54.87	366.59	8.20	-46.67
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC=C2Cl)O1)C1CCCCO1	REAL300018669940	1	44	0.0	-40.60	365.63	9.61	-30.99
O=C([O-])C([NH2+]CC1=CC=C(N2CCCCC2)C([N+](=O)[O-])=C1)C1CCCCO1	REAL300018669941	0	54	0.0	-47.79	409.69	10.30	-37.49
O=C([O-])C([NH2+]CC1=CN(CC2=CC=CC=C2)C2=CC=CC=C12)C1CCCCO1	REAL300018669942	0	54	0.0	-42.28	423.48	12.57	-29.71
CN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1[N+](=O)[O-]	REAL300018669943	0	54	0.0	-38.89	424.04	12.11	-26.78
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1	REAL300018669944	0	47	0.0	-35.09	360.35	8.10	-26.99
O=C([O-])C(NCC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2Cl)O1)C1CCCCO1	REAL300018669945	0	45	-1.0	-51.50	393.33	8.74	-42.76
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2Cl)O1)C1CCCCO1	REAL300018669945	1	46	0.0	-39.65	390.52	10.05	-29.60
COC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3CCCCO3)O2)C([N+](=O)[O-])=C1	REAL300018669946	0	49	-1.0	-60.81	403.30	8.21	-52.60
COC1=CC=C(C2=CC=C(C[NH2+]C(C(=O)[O-])C3CCCCO3)O2)C([N+](=O)[O-])=C1	REAL300018669946	1	50	0.0	-48.75	400.53	9.52	-39.23
O=C([O-])C(NCC1=CC=C(C2=CC=CC=C2)O1)C1CCCCO1	REAL300018669947	0	43	-1.0	-49.07	347.26	7.57	-41.50
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC=C2)O1)C1CCCCO1	REAL300018669947	1	44	0.0	-38.95	348.75	9.04	-29.91
COC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=CC=C1OC(C)C	REAL300018669948	0	51	0.0	-38.47	387.05	7.89	-30.58
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1OCC	REAL300018669949	0	54	0.0	-37.38	410.64	8.89	-28.49
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1[N+](=O)[O-]	REAL300018669950	0	42	0.0	-46.35	330.88	8.25	-38.10
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=CC=C1OCC1=CC=CC=C1	REAL300018669951	0	58	0.0	-39.02	449.05	11.15	-27.87
CCN1C2=C(C=CC=C2)C2=C1C=CC(C[NH2+]C(C(=O)[O-])C1CCCCO1)=C2	REAL300018669952	0	53	0.0	-41.40	411.14	11.70	-29.70
CC(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1[N+](=O)[O-]	REAL300018669953	0	48	0.0	-46.48	371.76	9.56	-36.92
O=C([O-])C([NH2+]CC1=CC(Br)=C2OCOC2=C1)C1CCCCO1	REAL300018669954	0	40	0.0	-37.93	335.88	6.43	-31.50
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=CC=C1OCC(C)C	REAL300018669955	0	57	0.0	-37.96	432.56	9.68	-28.28
COC1=CC(Br)=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1OC	REAL300018669956	0	45	0.0	-31.61	363.58	6.74	-24.87
COC1=CC(OC)=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=C1	REAL300018669957	0	45	0.0	-38.24	348.47	5.56	-32.68
O=C([O-])C([NH2+]CC1=CC2=C(C=C1Br)OCO2)C1CCCCO1	REAL300018669958	0	40	0.0	-32.34	330.94	6.21	-26.13
COC1=CC2=CC=C(C[NH2+]C(C(=O)[O-])C3CCCCO3)C=C2C=C1	REAL300018669959	0	47	0.0	-37.26	362.09	8.42	-28.84
CCCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1OCC	REAL300018669960	0	57	0.0	-35.96	432.14	9.67	-26.29
O=C([O-])C(NCC1=CC=C(CSC(F)F)O1)C1CCCCO1	REAL300018669961	0	40	-1.0	-47.95	347.54	6.26	-41.69
O=C([O-])C([NH2+]CC1=CC=C(CSC(F)F)O1)C1CCCCO1	REAL300018669961	1	41	0.0	-34.09	347.17	7.44	-26.65
CCN(CC)C1=NC=C(CNC(C(=O)[O-])C2CCCCO2)S1	REAL300018669962	0	46	-1.0	-50.97	371.96	6.59	-44.38
CCN(CC)C1=NC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)S1	REAL300018669962	1	47	0.0	-36.21	370.41	7.73	-28.48
CC1=CC=C(COC2=CC=C(C[NH2+]C(C(=O)[O-])C3CCCCO3)C=C2)C=C1	REAL300018669963	0	54	0.0	-39.64	422.15	10.92	-28.72
O=C([O-])C([NH2+]CC1=CC=C(N2CCCCC2)C=C1)C1CCCCO1	REAL300018669964	0	52	0.0	-34.47	381.44	8.44	-26.03
CN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1	REAL300018669965	0	52	0.0	-37.49	400.08	10.77	-26.72
COC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=CC(Cl)=C1OC	REAL300018669966	0	45	0.0	-38.32	368.18	6.79	-31.53
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1OCC(C)C	REAL300018669967	0	54	0.0	-38.05	410.71	8.76	-29.29
CCCOC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=CC=C1OC	REAL300018669968	0	51	0.0	-37.55	388.79	7.97	-29.58
O=C([O-])C([NH2+]CC1=CC=C(Br)S1)C1CCCCO1	REAL300018669969	0	34	0.0	-36.54	300.40	6.98	-29.56
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=CC(Cl)=C1OC	REAL300018669970	0	48	0.0	-38.07	390.04	7.71	-30.36
C=CCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=C1	REAL300018669971	0	45	0.0	-32.25	350.95	7.86	-24.39
CCOC1=C(Cl)C=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1OC	REAL300018669972	0	48	0.0	-36.86	387.20	7.65	-29.21
CCCCOC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=CC=C1OC	REAL300018669973	0	54	0.0	-37.41	410.29	8.75	-28.66
CCCOC1=C(Cl)C=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1OCC	REAL300018669974	0	54	0.0	-36.48	430.55	9.38	-27.10
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1OC(F)F	REAL300018669975	0	45	0.0	-42.17	357.01	6.65	-35.52
O=C([O-])C(NCC1=CSC(C2=CC=C(Cl)C=C2)=N1)C1CCCCO1	REAL300018669976	0	42	-1.0	-50.97	369.29	7.08	-43.89
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=CC=C1OC(F)F	REAL300018669977	0	48	0.0	-36.90	377.05	7.45	-29.45
CC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=CC(C)=C1OC(F)F	REAL300018669978	0	47	0.0	-36.34	365.23	8.11	-28.23
COC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=CC2=C1OCCO2	REAL300018669979	0	47	0.0	-38.60	360.33	5.89	-32.71
O=C([O-])C(NCC1=CC=C(C2=NC3=CC=CC=C3S2)O1)C1CCCCO1	REAL300018669980	0	45	-1.0	-52.21	381.49	7.11	-45.10
O=C([O-])C([NH2+]CC1=CC=C(C2=NC3=CC=CC=C3S2)O1)C1CCCCO1	REAL300018669980	1	46	0.0	-37.13	383.96	8.39	-28.74
COC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=CC2=C1OCO2	REAL300018669981	0	44	0.0	-40.89	342.27	5.00	-35.89
O=C([O-])C(NCC1=NN(C2=CC=CC=C2)N=C1)C1CCCCO1	REAL300018669982	0	42	-1.0	-56.13	344.44	6.00	-50.13
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC=C2)S1)C1CCCCO1	REAL300018669983	0	44	0.0	-39.15	357.33	9.73	-29.42
O=C([O-])C(NCC1=CC=C(C2=CC=CC=C2)S1)C1CCCCO1	REAL300018669983	1	43	-1.0	-52.80	355.57	8.55	-44.25
CCCOC1=C(Cl)C=C(C[NH2+]C(C(=O)[O-])C2CCCCO2)C=C1OC	REAL300018669984	0	51	0.0	-36.68	408.70	8.45	-28.23
COC1=CC2=C(C=C1C[NH2+]C(C(=O)[O-])C1CCCCO1)OC(C)C2	REAL300018669985	0	49	0.0	-36.53	374.49	6.91	-29.62
O=C([O-])C([NH2+]CC1=CC=C(N2C=CN=C2)C=C1)C1CCCCO1	REAL300018669986	0	44	0.0	-42.82	345.43	9.35	-33.47
O=C([O-])C(NCC1=CC=C(C2=CC=CC=C2F)O1)C1CCCCO1	REAL300018669987	0	43	-1.0	-56.28	358.14	7.76	-48.52
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC=C2F)O1)C1CCCCO1	REAL300018669987	1	44	0.0	-41.71	355.35	9.06	-32.65
O=C([O-])C([NH2+]CC1=CC(Cl)=C2OCCOC2=C1)C1CCCCO1	REAL300018669988	0	43	0.0	-40.24	349.94	6.66	-33.58
O=C([O-])C([NH2+]CC1=CC=C(N2C=NC3=CC=CC=C32)C=C1)C1CCCCO1	REAL300018669989	0	50	0.0	-41.30	395.67	11.79	-29.51
COC1=CC(C[NH2+]C(C(=O)[O-])C2CCCCO2)=CC=C1OCC1=CC=CS1	REAL300018669990	0	52	0.0	-38.05	419.24	9.40	-28.65
O=C([O-])C([NH2+]CC1=CC(Cl)=C2OCCCOC2=C1)C1CCCCO1	REAL300018669991	0	46	0.0	-40.89	368.36	7.44	-33.45
O=C([O-])C([NH2+]CC1=CC=CC(OCC2=CC=CC=C2Cl)=C1)C1CCCCO1	REAL300018669992	0	51	0.0	-33.71	411.12	10.92	-22.79
O=C([O-])C(NCC1=NC2=CC=CC=C2N=C1)C1CCCCO1	REAL300018669993	0	40	-1.0	-61.03	324.11	4.32	-56.71
O=C([O-])C([NH2+]CC1=NC2=CC=CC=C2N=C1)C1CCCCO1	REAL300018669993	1	41	0.0	-33.88	322.93	5.22	-28.66
O=C([O-])C([NH2+]CC1=CN(C2=CC=CC=C2)N=C1)C1CCCCO1	REAL300018669994	0	44	0.0	-40.14	347.33	8.37	-31.77
O=C([O-])C(NCC1=CC=C(C2=CC=CC(Br)=C2)O1)C1CCCCO1	REAL300018669995	0	43	-1.0	-52.23	371.02	8.25	-43.98
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC(Br)=C2)O1)C1CCCCO1	REAL300018669995	1	44	0.0	-35.04	371.02	9.47	-25.57
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)S1)C1CCCCO1	REAL300018669996	0	44	0.0	-37.37	373.07	10.46	-26.91
O=C([O-])C(NCC1=CC=C(C2=CC=C(Cl)C=C2)S1)C1CCCCO1	REAL300018669996	1	43	-1.0	-51.20	372.29	9.07	-42.13
O=C([O-])C([NH2+]CC1=CN(CC2=CC=CC=C2)N=C1)C1CCCCO1	REAL300018669997	0	47	0.0	-40.50	370.94	8.72	-31.78
O=C([O-])C(NCC1=CC=C(C2=CC=CC=C2[N+](=O)[O-])O1)C1CCCCO1	REAL300018669998	0	45	-1.0	-61.44	372.08	8.95	-52.49
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC=C2[N+](=O)[O-])O1)C1CCCCO1	REAL300018669998	1	46	0.0	-39.06	371.00	10.04	-29.02
COC1=CC=C(C2=NC(CNC(C(=O)[O-])C3CCCCO3)=CS2)C=C1	REAL300018669999	0	46	-1.0	-53.08	382.01	5.88	-47.20
O=C([O-])C([NH2+]CC1=CC=C(SC(F)(F)F)C=C1)C1CCCCO1	REAL300018670000	0	41	0.0	-33.73	343.89	8.54	-25.19
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=C1F	REAL300018671844	0	36	0.0	-34.21	322.08	10.23	-23.98
CC(C)=CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671846	0	42	0.0	-30.73	343.92	10.59	-20.14
CC1(C)CC([NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)CC(C)(C)C1	REAL300018671847	0	48	0.0	-31.94	365.79	10.83	-21.11
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2S1)C1=CC=CC(Br)=C1	REAL300018671848	0	36	0.0	-32.90	332.15	11.03	-21.87
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018671849	0	43	0.0	-32.59	365.96	10.41	-22.18
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)=CC=C1F	REAL300018671850	0	36	0.0	-33.05	323.40	10.26	-22.79
O=C([O-])C([NH2+]CC1=C2NC=CC2=CC=C1)C1=CC=CC(Br)=C1	REAL300018671851	0	37	0.0	-31.17	328.05	9.56	-21.61
O=C([O-])C(NCC1=CSC([N+](=O)[O-])=C1)C1=CC=CC(Br)=C1	REAL300018671852	0	31	-1.0	-49.73	317.81	8.30	-41.43
O=C([O-])C([NH2+]CC1=CSC([N+](=O)[O-])=C1)C1=CC=CC(Br)=C1	REAL300018671852	1	32	0.0	-36.82	316.73	9.36	-27.46
CC1CC(C)CC([NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300018671853	0	42	0.0	-30.50	329.46	9.88	-20.62
CC(C)CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018671854	0	45	0.0	-30.50	377.88	12.24	-18.26
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)=CC(C)=C1	REAL300018671855	0	39	0.0	-30.44	339.51	10.88	-19.56
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=C1[N+](=O)[O-]	REAL300018671856	0	39	0.0	-38.64	352.20	10.29	-28.35
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)C=C1[N+](=O)[O-]	REAL300018671856	1	38	-1.0	-46.69	353.05	9.29	-37.40
O=C([O-])C([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1=CC=CC(Br)=C1	REAL300018671857	0	33	0.0	-32.32	330.16	10.57	-21.75
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)F)=C1)C1=CC=CC(Br)=C1	REAL300018671858	0	37	0.0	-34.90	335.94	9.14	-25.76
O=C([O-])C(NCC1=NC=CS1)C1=CC=CC(Br)=C1	REAL300018671859	0	28	-1.0	-50.99	282.30	5.69	-45.30
CC(C)C1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300018671860	0	45	0.0	-31.91	350.07	10.61	-21.30
O=C([O-])C([NH2+]CC1=CN=CN=C1)C1=CC=CC(Br)=C1	REAL300018671861	0	31	0.0	-34.69	286.31	7.56	-27.13
O=C([O-])C(NCC1=CN=CN=C1)C1=CC=CC(Br)=C1	REAL300018671861	1	30	-1.0	-45.33	287.15	6.56	-38.77
O=C([O-])C([NH2+]CC1=CC=NC2=CC=CC=C12)C1=CC=CC(Br)=C1	REAL300018671862	0	38	0.0	-32.25	331.20	9.75	-22.50
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018671863	0	39	0.0	-39.46	355.45	7.02	-32.44
CC1CCCC1[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671864	0	36	0.0	-28.53	292.39	9.31	-19.22
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671865	0	46	0.0	-33.17	383.59	10.88	-22.29
O=C([O-])C([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=CC=CC(Br)=C1	REAL300018671866	0	40	0.0	-34.68	355.51	11.76	-22.92
O=C([O-])C([NH2+]C1CCOCC1)C1=CC=CC(Br)=C1	REAL300018671867	0	34	0.0	-31.76	285.28	6.48	-25.28
CC(C)CCCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671868	0	44	0.0	-30.43	350.22	10.65	-19.78
CCCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671869	0	41	0.0	-31.35	322.20	9.65	-21.70
CCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)S1	REAL300018671870	0	35	-1.0	-48.57	331.32	9.19	-39.38
CCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)S1	REAL300018671870	1	36	0.0	-31.00	328.95	10.21	-20.79
O=C([O-])C([NH2+]CC1=CCCOC1)C1=CC=CC(Br)=C1	REAL300018671871	0	35	0.0	-30.71	302.37	7.35	-23.36
CN1C2=CC=CC=C2N=C1CNC(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671872	0	38	-1.0	-45.64	342.72	8.80	-36.84
O=C([O-])C([NH2+]CC1=CC=C2OCCC2=C1)C1=CC=CC(Br)=C1	REAL300018671873	0	38	0.0	-33.28	332.58	9.41	-23.87
O=C([O-])C([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1=CC=CC(Br)=C1	REAL300018671874	0	44	0.0	-32.02	369.30	9.43	-22.59
O=C([O-])C(NCC1=CN=CS1)C1=CC=CC(Br)=C1	REAL300018671875	0	28	-1.0	-42.92	280.93	5.71	-37.21
O=C([O-])C([NH2+]CC1=C2C=CNC2=CC=C1)C1=CC=CC(Br)=C1	REAL300018671876	0	37	0.0	-30.12	327.87	9.58	-20.54
CN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671877	0	33	0.0	-31.52	296.83	8.70	-22.82
CN1C=NC=C1CNC(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671877	1	32	-1.0	-51.30	297.92	7.63	-43.67
O=C([O-])C([NH2+]CC1=CC=C2C=CNC2=C1)C1=CC=CC(Br)=C1	REAL300018671878	0	37	0.0	-33.06	326.13	9.52	-23.54
CC1=NN(C)C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018671879	0	36	0.0	-33.72	319.26	7.71	-26.01
CC1=NN(C)C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018671879	1	35	-1.0	-47.66	320.32	6.65	-41.01
CC(CC1=CC=CS1)[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671880	0	36	0.0	-30.70	320.40	9.96	-20.74
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671881	0	48	0.0	-29.77	372.39	12.42	-17.35
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1=CC=CC(Br)=C1	REAL300018671882	0	42	0.0	-35.70	364.61	11.17	-24.53
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1=CC=CC(Br)=C1	REAL300018671883	0	42	0.0	-34.26	364.80	11.18	-23.08
O=C([O-])C(NCC1=CSC=N1)C1=CC=CC(Br)=C1	REAL300018671884	0	28	-1.0	-52.20	281.03	5.53	-46.67
O=C([O-])C([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1=CC=CC(Br)=C1	REAL300018671885	0	43	0.0	-36.52	356.46	7.37	-29.15
CC(C)(C)N1C=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018671886	0	42	0.0	-34.68	359.45	9.38	-25.30
CC(C)(C)N1C=C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018671886	1	41	-1.0	-47.26	359.08	8.26	-39.00
CN1N=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671887	0	33	0.0	-31.44	295.15	7.06	-24.38
CN1N=CC=C1CNC(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671887	1	32	-1.0	-43.12	296.81	6.04	-37.08
O=C([O-])C([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1=CC=CC(Br)=C1	REAL300018671888	0	43	0.0	-35.16	365.70	9.43	-25.73
O=C([O-])C(NCC1=CN=C(N2CCCC2)N=C1)C1=CC=CC(Br)=C1	REAL300018671888	1	42	-1.0	-46.54	364.73	8.49	-38.05
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018671889	0	44	0.0	-35.62	380.37	9.02	-26.60
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=C1Cl	REAL300018671890	0	37	0.0	-32.63	342.21	9.41	-23.22
COC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671891	0	36	0.0	-27.98	321.10	6.30	-21.68
COC1=NC=CC=C1CNC(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671891	1	35	-1.0	-46.43	322.35	5.18	-41.25
O=C([O-])C([NH2+]CC1=CC=CC2=NC=CC=C12)C1=CC=CC(Br)=C1	REAL300018671892	0	38	0.0	-32.99	332.78	9.81	-23.18
CC1=NC=C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)S1	REAL300018671893	0	31	-1.0	-47.77	304.22	6.51	-41.26
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCO2)C1=CC=CC(Br)=C1	REAL300018671894	0	39	0.0	-28.49	337.67	8.70	-19.79
O=C([O-])C(NCC1=CC=CC2=C1OCCO2)C1=CC=CC(Br)=C1	REAL300018671894	1	38	-1.0	-53.63	341.11	7.68	-45.95
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCCO2)C1=CC=CC(Br)=C1	REAL300018671895	0	42	0.0	-28.23	358.28	9.55	-18.68
O=C([O-])C(NCC1=CC=CC2=C1OCCCO2)C1=CC=CC(Br)=C1	REAL300018671895	1	41	-1.0	-51.70	358.11	8.41	-43.29
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)C1=CC=CC(Br)=C1	REAL300018671896	0	40	0.0	-35.18	355.26	11.79	-23.39
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C1=CC=CC(Br)=C1	REAL300018671897	0	40	0.0	-31.25	349.64	11.60	-19.65
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=CC(Br)=C1	REAL300018671898	0	41	0.0	-35.59	363.91	10.78	-24.81
O=C([O-])C(NCC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=CC(Br)=C1	REAL300018671898	1	40	-1.0	-44.80	365.47	9.73	-35.07
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018671899	0	43	0.0	-33.30	369.56	10.58	-22.72
CC(CN1C=NC=N1)[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671900	0	35	0.0	-36.45	304.48	9.95	-26.50
C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018671901	0	42	0.0	-32.60	373.39	11.05	-21.55
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=CC(Br)=C3)C=NC2=NN1	REAL300018671902	0	38	0.0	-39.66	339.76	8.07	-31.59
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018671903	0	34	0.0	-34.67	308.15	7.54	-27.13
CC1=NC=C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018671903	1	33	-1.0	-42.77	307.78	6.43	-36.34
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)S1	REAL300018671904	0	34	-1.0	-47.51	325.70	7.26	-40.25
O=C([O-])C([NH2+]CC1=CN=C2C=CC=CN12)C1=CC=CC(Br)=C1	REAL300018671905	0	36	0.0	-35.78	322.21	9.96	-25.82
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)S1	REAL300018671906	0	36	-1.0	-49.79	338.85	7.54	-42.25
CC(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018671907	0	43	0.0	-33.37	365.96	10.41	-22.96
CC(C)C1=NC(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)=CS1	REAL300018671908	0	37	-1.0	-53.29	345.27	7.60	-45.69
O=C([O-])C(NCC1=CSC(C2CC2)=N1)C1=CC=CC(Br)=C1	REAL300018671909	0	35	-1.0	-48.53	334.21	7.73	-40.80
CCC1=NC(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)=CS1	REAL300018671910	0	34	-1.0	-53.06	325.55	7.03	-46.03
CC(CCC1=CC=CC(F)=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671911	0	42	0.0	-35.89	356.05	11.68	-24.21
CC1=CC=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018671912	0	45	0.0	-32.93	370.65	12.25	-20.68
CC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018671913	0	45	0.0	-32.67	374.95	12.34	-20.33
O=C([O-])C([NH2+]C1CCC(F)(F)CC1)C1=CC=CC(Br)=C1	REAL300018671914	0	36	0.0	-32.68	305.93	9.03	-23.65
O=C([O-])C([NH2+]C1CC[NH+](CC2CC2)CC1)C1=CC=CC(Br)=C1	REAL300018671915	0	46	1.0	-75.84	361.74	10.91	-64.93
O=C([O-])C(NC1CC[NH+](CC2CC2)CC1)C1=CC=CC(Br)=C1	REAL300018671915	1	45	0.0	-50.35	359.56	9.77	-40.58
CC(C)(C)C1=NC(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)=CS1	REAL300018671916	0	40	-1.0	-45.51	362.88	8.03	-37.48
O=C([O-])C([NH2+]CC1=CC2=NC=CN=C2C=C1)C1=CC=CC(Br)=C1	REAL300018671917	0	37	0.0	-37.92	331.40	7.94	-29.98
O=C([O-])C([NH2+]CC1=CN2C=C(Cl)C=CC2=N1)C1=CC=CC(Br)=C1	REAL300018671918	0	36	0.0	-36.62	339.07	10.53	-26.09
O=C([O-])C(NCC1=CN2C=C(Cl)C=CC2=N1)C1=CC=CC(Br)=C1	REAL300018671918	1	35	-1.0	-56.24	341.44	9.50	-46.74
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)S1	REAL300018671919	0	40	-1.0	-47.82	364.36	8.33	-39.49
CC(C)C[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300018671920	0	48	1.0	-79.36	370.66	10.84	-68.52
CC(C)C[NH+]1CCC(NC(C(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300018671920	1	47	0.0	-53.71	372.43	9.91	-43.80
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)=C(C)S1	REAL300018671921	0	36	0.0	-29.59	324.48	10.04	-19.55
CC([NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1)C1CCCC1	REAL300018671922	0	39	0.0	-30.14	309.08	9.41	-20.73
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018671923	0	39	0.0	-33.93	353.82	10.33	-23.60
CC(C)(C)[NH+]1CCC(NC(C(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300018671924	0	47	0.0	-51.12	362.78	9.22	-41.90
CC(C)(C)[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300018671924	1	48	1.0	-72.78	361.41	10.18	-62.60
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)=CC=C1SC	REAL300018671925	0	41	0.0	-33.93	365.60	9.90	-24.03
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=NN1)C1=CC=CC(Br)=C1	REAL300018671926	0	40	0.0	-35.34	356.08	9.48	-25.86
C=CCCC(CC)[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671927	0	39	0.0	-31.87	313.52	9.44	-22.43
CCN1C=CN=C1CNC(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671928	0	35	-1.0	-55.14	319.47	7.75	-47.39
CCOCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671929	0	36	0.0	-27.16	306.48	7.25	-19.91
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671930	0	45	0.0	-34.44	370.69	12.29	-22.15
O=C([O-])C(NCC1=CN(C2=CC=CC=C2)N=N1)C1=CC=CC(Br)=C1	REAL300018671931	0	38	-1.0	-53.60	348.16	8.26	-45.34
C=CCC(C)C(C)[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671932	0	39	0.0	-30.00	318.36	9.50	-20.50
CN1N=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C2=CC=CC=C21	REAL300018671933	0	39	0.0	-33.95	346.66	9.48	-24.47
CN1N=C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)C2=CC=CC=C21	REAL300018671933	1	38	-1.0	-51.27	347.45	8.48	-42.79
CN1C=CC(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018671934	0	32	-1.0	-52.04	299.18	6.16	-45.88
CN1C=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018671934	1	33	0.0	-29.65	298.24	7.24	-22.41
O=C([O-])C([NH2+]CC1=C2C=CC=CC2=NN1)C1=CC=CC(Br)=C1	REAL300018671935	0	36	0.0	-34.07	322.26	8.14	-25.93
CN(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=C1F	REAL300018671936	0	41	0.0	-35.86	357.78	9.10	-26.76
O=C([O-])C(NCC1=NC=CN1CC(F)(F)F)C1=CC=CC(Br)=C1	REAL300018671937	0	35	-1.0	-55.44	333.62	8.02	-47.42
O=C([O-])C([NH2+]CC1=NC=CN1CC(F)(F)F)C1=CC=CC(Br)=C1	REAL300018671937	1	36	0.0	-30.99	332.27	8.97	-22.02
CC1(C)CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC(Br)=C3)=CC=C2O1	REAL300018671938	0	44	0.0	-33.30	372.79	10.77	-22.53
CC1=NSC(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018671939	0	31	-1.0	-44.42	304.07	6.97	-37.45
O=C([O-])C(NCC1=COC(C2=CC=CC=C2)=N1)C1=CC=CC(Br)=C1	REAL300018671940	0	38	-1.0	-48.28	354.17	6.98	-41.30
CC(CC1=CSC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671941	0	36	0.0	-29.41	317.43	9.74	-19.67
CC1=CSC(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)=N1	REAL300018671942	0	31	-1.0	-43.50	301.83	6.16	-37.34
CC1=NC=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671943	0	35	0.0	-31.87	301.64	8.21	-23.66
CC(CSC(C)(C)C)[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671944	0	42	0.0	-34.82	348.31	9.84	-24.98
CN(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)N1C	REAL300018671945	0	41	0.0	-33.77	354.02	8.60	-25.17
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)N1C	REAL300018671945	1	40	-1.0	-48.97	356.15	7.63	-41.34
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CN1)C1=CC=CC(Br)=C1	REAL300018671946	0	39	-1.0	-46.67	355.24	8.76	-37.91
CC(C)OCC(C)[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671947	0	39	0.0	-26.69	325.75	7.93	-18.76
CC(C)COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018671948	0	46	0.0	-31.22	387.71	11.22	-20.00
COCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018671949	0	44	0.0	-33.57	379.74	9.00	-24.57
COCC(CC(C)C)[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671950	0	42	0.0	-25.41	337.09	8.23	-17.18
O=C([O-])C([NH2+]C1CCCOC1)C1=CC=CC(Br)=C1	REAL300018671951	0	34	0.0	-34.76	285.22	6.52	-28.24
CC1(C)CCCC(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300018671952	0	45	0.0	-32.23	351.69	10.76	-21.47
CC1=CC(N(C)C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671953	0	44	0.0	-29.33	360.67	10.48	-18.85
O=C([O-])C([NH2+]CC1=CC=C2CCCC2=C1)C1=CC=CC(Br)=C1	REAL300018671954	0	40	0.0	-30.50	342.21	11.47	-19.03
CC1=CC=CC=C1CC(C)[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671955	0	42	0.0	-33.77	346.11	11.27	-22.50
CC1=CC=CC(CC(C)[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018671956	0	42	0.0	-29.43	352.69	11.52	-17.91
COC1=CC2=C(C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1)OCO2	REAL300018671957	0	40	0.0	-31.13	349.54	7.54	-23.59
COC1=CC2=C(C=C1CNC(C(=O)[O-])C1=CC=CC(Br)=C1)OCO2	REAL300018671957	1	39	-1.0	-50.71	351.84	6.57	-44.14
COC1=C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)SC=C1	REAL300018671958	0	33	-1.0	-49.81	316.45	6.85	-42.96
CC(C)COC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018671959	0	46	0.0	-33.15	389.67	11.28	-21.87
O=C([O-])C([NH2+]CC1=CC=C(F)C2=CC=CC=C12)C1=CC=CC(Br)=C1	REAL300018671960	0	39	0.0	-31.51	343.21	11.73	-19.78
O=C([O-])C([NH2+]CCC1CCOCC1)C1=CC=CC(Br)=C1	REAL300018671961	0	40	0.0	-33.82	328.18	8.04	-25.78
O=C([O-])C([NH2+]CC1CCSCC1)C1=CC=CC(Br)=C1	REAL300018671962	0	37	0.0	-33.44	315.97	9.57	-23.87
O=C([O-])C([NH2+]CC1CCCCCC1)C1=CC=CC(Br)=C1	REAL300018671963	0	42	0.0	-30.83	329.07	10.30	-20.53
CC1(C)CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC(Br)=C3)=C2O1	REAL300018671964	0	44	0.0	-33.34	374.00	10.76	-22.58
CC1(C)CC2=CC=CC(CNC(C(=O)[O-])C3=CC=CC(Br)=C3)=C2O1	REAL300018671964	1	43	-1.0	-53.05	373.43	9.70	-43.35
O=C([O-])C(NCC1=NC2=C(CCCC2)S1)C1=CC=CC(Br)=C1	REAL300018671965	0	38	-1.0	-52.68	346.04	8.30	-44.38
O=C([O-])C([NH2+]CC1=CC=NC=C1Cl)C1=CC=CC(Br)=C1	REAL300018671966	0	32	0.0	-32.68	303.30	8.25	-24.43
O=C([O-])C(NCC1=CC=NC=C1Cl)C1=CC=CC(Br)=C1	REAL300018671966	1	31	-1.0	-44.94	304.85	7.26	-37.68
CC1=CC(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)=NN1C	REAL300018671967	0	35	-1.0	-52.18	320.10	6.67	-45.51
CCC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018671968	0	37	0.0	-34.57	329.64	8.14	-26.43
CCC1=NC=C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018671968	1	36	-1.0	-42.67	329.27	7.03	-35.64
O=C([O-])C([NH2+]CC1=CC=CC(N2C=CC=N2)=C1)C1=CC=CC(Br)=C1	REAL300018671969	0	40	0.0	-32.49	355.04	10.75	-21.74
CC1=CC(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)=NO1	REAL300018671970	0	31	-1.0	-47.75	294.66	6.65	-41.10
CCN1C=NC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671971	0	36	0.0	-29.32	311.53	9.63	-19.69
CCN1C=NC=C1CNC(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671971	1	35	-1.0	-51.28	314.31	8.70	-42.58
CC1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)N1C	REAL300018671972	0	36	0.0	-30.95	315.16	8.47	-22.48
CC1=NC=C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)N1C	REAL300018671972	1	35	-1.0	-51.91	318.96	7.49	-44.42
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2C=C1)C1=CC=CC(Br)=C1	REAL300018671973	0	38	0.0	-35.57	337.69	10.03	-25.54
O=C([O-])C([NH2+]CC1=CN=C2CCCN12)C1=CC=CC(Br)=C1	REAL300018671974	0	37	0.0	-32.59	322.70	9.13	-23.46
O=C([O-])C(NCC1=CN=C2CCCN12)C1=CC=CC(Br)=C1	REAL300018671974	1	36	-1.0	-53.53	323.75	8.09	-45.44
CS(=O)(=O)N1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300018671975	0	41	0.0	-44.50	348.40	5.29	-39.21
O=C([O-])C([NH2+]CC1=CC=C(F)C=N1)C1=CC=CC(Br)=C1	REAL300018671976	0	32	0.0	-28.76	298.09	7.80	-20.96
O=C([O-])C(NCC1=CC=C(F)C=N1)C1=CC=CC(Br)=C1	REAL300018671976	1	31	-1.0	-46.67	297.69	6.69	-39.98
CC1=C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)SC=N1	REAL300018671977	0	31	-1.0	-43.64	300.62	6.18	-37.46
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018671978	0	37	0.0	-32.86	332.61	8.92	-23.94
CC(CC1=CN=CC=N1)[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671979	0	37	0.0	-32.15	317.12	7.97	-24.18
CC(C)(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018671980	0	43	0.0	-34.30	368.31	9.51	-24.79
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)C=N1	REAL300018671980	1	42	-1.0	-42.95	367.94	8.40	-34.55
CC1=NOC(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018671981	0	31	-1.0	-43.73	294.44	6.74	-36.99
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=CO1	REAL300018671982	0	33	0.0	-29.12	294.42	8.29	-20.83
CC1=C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)C=CO1	REAL300018671982	1	32	-1.0	-43.77	295.42	7.22	-36.55
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C(Cl)=C1	REAL300018671983	0	36	0.0	-30.75	329.90	10.65	-20.10
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)C(Cl)=C1	REAL300018671983	1	35	-1.0	-44.72	332.13	9.52	-35.20
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=CC(Br)=C1	REAL300018671984	0	35	0.0	-38.92	336.03	10.56	-28.36
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=CC(Br)=C1	REAL300018671984	1	34	-1.0	-39.99	337.01	9.48	-30.51
O=C([O-])C([NH2+]CCC1=CC=CC(Cl)=C1)C1=CC=CC(Br)=C1	REAL300018671985	0	36	0.0	-35.38	333.63	10.81	-24.57
O=C([O-])C(NCC1=NOC=C1)C1=CC=CC(Br)=C1	REAL300018671986	0	28	-1.0	-48.04	272.74	5.82	-42.22
CS(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018671987	0	38	0.0	-38.75	346.97	8.09	-30.66
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=CC(Br)=C1	REAL300018671988	0	34	-1.0	-39.40	338.79	9.57	-29.83
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=CC(Br)=C1	REAL300018671988	1	35	0.0	-37.75	335.50	10.68	-27.07
CCC1CC([NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)CCO1	REAL300018671989	0	40	0.0	-31.96	328.54	8.13	-23.83
CC(C)C1CC([NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)CCO1	REAL300018671990	0	43	0.0	-31.59	344.26	8.61	-22.98
O=C([O-])C([NH2+]CC1=CC=C2CCCCC2=C1)C1=CC=CC(Br)=C1	REAL300018671991	0	43	0.0	-30.66	359.40	12.05	-18.61
O=C([O-])C([NH2+]C1CCC(C2CCCCC2)CC1)C1=CC=CC(Br)=C1	REAL300018671992	0	52	0.0	-28.69	385.90	12.73	-15.96
CC(C)CC(C)CC(C)[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671993	0	47	0.0	-31.70	366.80	10.88	-20.82
CCC1CCC1[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300018671994	0	36	0.0	-30.87	305.98	9.17	-21.70
CC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018671995	0	42	0.0	-33.86	354.10	11.53	-22.33
COCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)O1	REAL300018671996	0	36	-1.0	-48.26	334.09	6.51	-41.75
CC(C)(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)=C1	REAL300018671997	0	46	0.0	-33.24	375.77	10.66	-22.58
CC(C[NH2+]C(C(=O)[O-])C1=CC=CC(Br)=C1)C1CCCCC1	REAL300018671998	0	45	0.0	-31.72	351.24	10.96	-20.76
NS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(Br)=C2)C=C1	REAL300018671999	0	38	0.0	-39.40	348.99	4.45	-34.95
CC1=CN=C(CNC(C(=O)[O-])C2=CC=CC(Br)=C2)O1	REAL300018672000	0	31	-1.0	-50.85	294.92	4.11	-46.74
CC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1F	REAL300018682739	0	39	0.0	-80.49	338.13	10.31	-70.18
CC1(C)CCCCC1[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682740	0	45	0.0	-70.42	337.57	10.05	-60.37
O=C([O-])C1=CC(CNCC2=CC(Cl)=CC=C2[N+](=O)[O-])=CC=C1C(F)(F)F	REAL300018682742	0	37	-1.0	-56.14	344.95	9.34	-46.80
O=C([O-])C1=CC(C[NH2+]CC2=CC(Cl)=CC=C2[N+](=O)[O-])=CC=C1C(F)(F)F	REAL300018682742	1	38	0.0	-74.72	347.99	10.70	-64.02
CC(C)=CCCC(C)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682743	0	45	0.0	-73.05	360.43	10.70	-62.35
CC1(C)CC([NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)CC(C)(C)C1	REAL300018682744	0	51	0.0	-73.68	381.34	10.92	-62.76
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682745	0	49	0.0	-76.51	400.28	11.79	-64.72
O=C([O-])C1=CC(C[NH2+]CC2=CC=C(C3=CC=CS3)C=C2)=CC=C1C(F)(F)F	REAL300018682746	0	43	0.0	-81.81	378.77	12.23	-69.58
O=C([O-])C1=CC(C[NH2+]CC2=CC3=CC=CC=C3S2)=CC=C1C(F)(F)F	REAL300018682747	0	39	0.0	-80.91	348.79	11.15	-69.76
CC(C)OC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1	REAL300018682748	0	46	0.0	-79.80	380.68	10.45	-69.35
CC1=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=CC=C1F	REAL300018682749	0	39	0.0	-83.38	338.13	10.31	-73.07
CC1CCC(C)C([NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C1	REAL300018682750	0	45	0.0	-72.85	341.77	10.10	-62.75
O=C([O-])C1=CC(C[NH2+]CC2=C3NC=CC3=CC=C2)=CC=C1C(F)(F)F	REAL300018682751	0	40	0.0	-80.11	342.77	9.62	-70.49
O=C([O-])C1=CC(CNCC2=CSC([N+](=O)[O-])=C2)=CC=C1C(F)(F)F	REAL300018682752	0	34	-1.0	-52.06	328.30	8.06	-44.00
O=C([O-])C1=CC(C[NH2+]CC2=CSC([N+](=O)[O-])=C2)=CC=C1C(F)(F)F	REAL300018682752	1	35	0.0	-91.84	331.45	9.41	-82.43
O=C([O-])C1=CC(C[NH2+]CC2=CC=CC=C2N2CCOCC2)=CC=C1C(F)(F)F	REAL300018682753	0	49	0.0	-74.45	395.98	9.19	-65.26
CC1CC(C)CC([NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C1	REAL300018682754	0	45	0.0	-71.90	344.94	9.97	-61.93
CC(C)CC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1	REAL300018682755	0	48	0.0	-76.97	392.61	12.29	-64.68
CC1=CC=C(C2=CC=CC(C[NH2+]CC3=CC=C(C(F)(F)F)C(C(=O)[O-])=C3)=C2)C=C1	REAL300018682756	0	49	0.0	-80.88	407.02	13.70	-67.18
CC1=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=CC(C)=C1	REAL300018682757	0	42	0.0	-77.32	354.22	10.94	-66.38
COC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1[N+](=O)[O-]	REAL300018682758	0	42	0.0	-92.92	366.93	10.35	-82.57
COC1=CC=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1[N+](=O)[O-]	REAL300018682758	1	41	-1.0	-64.15	363.78	8.99	-55.16
O=C([O-])C1=CC(C[NH2+]CC2=CC(Cl)=CC(Cl)=C2)=CC=C1C(F)(F)F	REAL300018682759	0	36	0.0	-83.52	344.87	10.62	-72.90
CC1=CC=CC(C)=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682760	0	42	0.0	-76.34	344.57	10.69	-65.65
CC1=CC=CC=C1C1=CC=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682761	0	49	0.0	-79.41	407.49	13.69	-65.72
O=C([O-])C1=CC(C[NH2+]CC2=CC=CC(OC(F)F)=C2)=CC=C1C(F)(F)F	REAL300018682762	0	40	0.0	-82.80	350.67	9.19	-73.61
CCOC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1OCC	REAL300018682763	0	50	0.0	-84.54	413.87	10.64	-73.90
O=C([O-])C1=CC(CNCC2=NC=CS2)=CC=C1C(F)(F)F	REAL300018682764	0	31	-1.0	-50.09	293.04	5.39	-44.70
O=C([O-])C1=CC(C[NH2+]CC2=NC=CS2)=CC=C1C(F)(F)F	REAL300018682764	1	32	0.0	-78.32	296.19	6.75	-71.57
CC(C)C1CCC([NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)CC1	REAL300018682765	0	48	0.0	-72.16	366.20	10.73	-61.43
O=C([O-])C1=CC(C[NH2+]CC2=CN=CN=C2)=CC=C1C(F)(F)F	REAL300018682766	0	34	0.0	-85.73	301.04	7.61	-78.12
O=C([O-])C1=CC(CNCC2=CN=CN=C2)=CC=C1C(F)(F)F	REAL300018682766	1	33	-1.0	-54.39	297.88	6.26	-48.13
O=C([O-])C1=CC(C[NH2+]CC2=CC=C3OC(F)(F)OC3=C2)=CC=C1C(F)(F)F	REAL300018682767	0	39	0.0	-91.83	351.01	8.72	-83.11
O=C([O-])C1=CC(C[NH2+]CC2=CC=NC3=CC=CC=C23)=CC=C1C(F)(F)F	REAL300018682768	0	41	0.0	-87.09	347.83	9.87	-77.22
O=C([O-])C1=CC(C[NH2+]CC2=CC=CC(OC(F)(F)F)=C2)=CC=C1C(F)(F)F	REAL300018682769	0	40	0.0	-82.17	357.41	9.40	-72.77
CS(=O)(=O)C1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1	REAL300018682770	0	42	0.0	-91.19	372.09	7.13	-84.06
CS(=O)(=O)C1=CC=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1	REAL300018682770	1	41	-1.0	-61.61	368.95	5.78	-55.83
CC1CCCC1[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682771	0	39	0.0	-70.64	312.58	9.07	-61.57
CC(CCOCC1=CC=CC=C1)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682772	0	49	0.0	-76.48	402.39	11.02	-65.46
O=C([O-])C1=CC(C[NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)=CC=C1C(F)(F)F	REAL300018682773	0	43	0.0	-79.25	370.97	11.93	-67.32
O=C([O-])C1=CC(C[NH2+]C2CCOCC2)=CC=C1C(F)(F)F	REAL300018682774	0	37	0.0	-73.89	301.43	6.61	-67.28
CC(C)CCCC(C)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682775	0	47	0.0	-72.05	369.02	10.78	-61.27
CCCCC(CC)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682776	0	44	0.0	-71.28	348.13	10.11	-61.17
COC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C2=CC=CC=C12	REAL300018682777	0	46	0.0	-82.78	380.73	11.10	-71.68
CCC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)S1	REAL300018682778	0	39	0.0	-76.72	345.00	10.29	-66.43
O=C([O-])C1=CC(C[NH2+]CC2=CCCOC2)=CC=C1C(F)(F)F	REAL300018682779	0	38	0.0	-77.83	318.39	7.43	-70.40
CN1C2=CC=CC=C2N=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682780	0	41	-1.0	-54.43	354.67	8.61	-45.82
CN1C2=CC=CC=C2N=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682780	1	42	0.0	-87.77	357.82	9.95	-77.82
O=C([O-])C1=CC(C[NH2+]CC2=CC=C3OCCC3=C2)=CC=C1C(F)(F)F	REAL300018682781	0	41	0.0	-82.02	347.30	9.44	-72.58
O=C([O-])C1=CC(C[NH2+]CC2=CSC(Br)=C2)=CC=C1C(F)(F)F	REAL300018682782	0	33	0.0	-80.29	323.06	9.29	-71.00
O=C([O-])C1=CC(CNCC2=CSC(Br)=C2)=CC=C1C(F)(F)F	REAL300018682782	1	32	-1.0	-48.43	319.91	7.94	-40.49
O=C([O-])C1=CC(C[NH2+]CC2=CC=C(N3CCCC3)N=C2)=CC=C1C(F)(F)F	REAL300018682783	0	47	0.0	-83.72	385.33	9.52	-74.20
O=C([O-])C1=CC(C[NH2+]CC2=CN=CS2)=CC=C1C(F)(F)F	REAL300018682784	0	32	0.0	-79.69	296.16	6.86	-72.83
O=C([O-])C1=CC(CNCC2=CN=CS2)=CC=C1C(F)(F)F	REAL300018682784	1	31	-1.0	-53.58	293.00	5.49	-48.09
O=C([O-])C1=CC(C[NH2+]CC2=C3C=CNC3=CC=C2)=CC=C1C(F)(F)F	REAL300018682785	0	40	0.0	-76.59	342.59	9.63	-66.96
CN1C=NC=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682786	0	36	0.0	-81.17	311.55	8.74	-72.43
CN1C=NC=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682786	1	35	-1.0	-58.07	308.40	7.38	-50.69
O=C([O-])C1=CC(C[NH2+]CC2=CC=C3C=CNC3=C2)=CC=C1C(F)(F)F	REAL300018682787	0	40	0.0	-80.36	342.78	9.64	-70.72
CC1=NN(C)C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682788	0	39	0.0	-84.49	333.97	7.77	-76.72
CC1=NN(C)C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682788	1	38	-1.0	-56.06	330.81	6.40	-49.66
CC(CC1=CC=CS1)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682789	0	39	0.0	-73.91	336.83	10.05	-63.86
O=C([O-])C1=CC(C[NH2+]CC2=CC=CC3=C2OC(F)(F)O3)=CC=C1C(F)(F)F	REAL300018682790	0	39	0.0	-86.77	350.98	8.71	-78.06
O=C([O-])C1=CC(CNCC2=CC=CC3=C2OC(F)(F)O3)=CC=C1C(F)(F)F	REAL300018682790	1	38	-1.0	-61.05	347.84	7.35	-53.70
CC1=CC(F)=CC=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682791	0	39	0.0	-82.26	332.64	10.31	-71.95
CC1(C)CCC2=CC(C[NH2+]CC3=CC=C(C(F)(F)F)C(C(=O)[O-])=C3)=CC=C2O1	REAL300018682792	0	50	0.0	-81.41	402.04	11.44	-69.97
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682793	0	51	0.0	-73.59	390.53	12.56	-61.03
CN(C)C1=CC=CC=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682794	0	44	0.0	-73.33	362.51	9.63	-63.70
O=C([O-])C1=CC(C[NH2+]CC2=CC=CC(C3=CC=CN=C3)=C2)=CC=C1C(F)(F)F	REAL300018682795	0	45	0.0	-82.04	380.64	11.26	-70.78
O=C([O-])C1=CC(C[NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)=CC=C1C(F)(F)F	REAL300018682796	0	45	0.0	-84.58	380.83	11.27	-73.31
O=C([O-])C1=CC(CNCC2=CSC=N2)=CC=C1C(F)(F)F	REAL300018682797	0	31	-1.0	-51.39	292.86	5.25	-46.14
O=C([O-])C1=CC(C[NH2+]C2CCN(C3=CN=CC=N3)CC2)=CC=C1C(F)(F)F	REAL300018682798	0	46	0.0	-80.51	371.31	7.45	-73.06
O=C([O-])C1=CC(C[NH2+]C2CCN(CC3=CC=CC=N3)CC2)=CC=C1C(F)(F)F	REAL300018682799	0	50	0.0	-75.15	398.11	8.14	-67.01
O=C([O-])C1=CC(C[NH2+]CC2=CN(C3=CC=C(F)C=C3)N=C2)=CC=C1C(F)(F)F	REAL300018682800	0	43	0.0	-84.89	376.65	10.88	-74.01
O=C([O-])C1=CC(CNCC2=CN(C3=CC=C(F)C=C3)N=C2)=CC=C1C(F)(F)F	REAL300018682800	1	42	-1.0	-52.41	373.50	9.53	-42.88
CC1=NNC(C)=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682801	0	39	0.0	-81.91	331.89	7.15	-74.76
CC1=NNC(C)=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682801	1	38	-1.0	-53.49	328.74	5.78	-47.71
CC(C)(C)N1C=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=N1	REAL300018682802	0	45	0.0	-78.54	374.17	9.42	-69.12
CC(C)(C)N1C=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=N1	REAL300018682802	1	44	-1.0	-51.49	371.02	8.07	-43.42
CN1N=CC=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682803	0	36	0.0	-85.16	312.03	7.18	-77.98
CN1N=CC=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682803	1	35	-1.0	-52.33	308.88	5.82	-46.51
O=C([O-])C1=CC(C[NH2+]CC2=CN=C(N3CCCC3)N=C2)=CC=C1C(F)(F)F	REAL300018682804	0	46	0.0	-86.94	380.43	9.48	-77.46
O=C([O-])C1=CC(CNCC2=CN=C(N3CCCC3)N=C2)=CC=C1C(F)(F)F	REAL300018682804	1	45	-1.0	-54.11	377.28	8.13	-45.98
C[NH+](C)CCOC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1	REAL300018682805	0	52	1.0	-113.58	419.65	11.28	-102.30
CC(C)C1=NN(C)C=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682806	0	45	0.0	-80.96	376.62	9.25	-71.71
CC(C)C1=NN(C)C=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682806	1	44	-1.0	-54.47	373.46	7.88	-46.59
COCCOC1=CC=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682807	0	47	0.0	-79.03	396.39	9.11	-69.92
COC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1Cl	REAL300018682808	0	40	0.0	-85.26	356.94	9.45	-75.81
O=C([O-])C1=CC(CNCC2=CSC(C3=CC=CC=N3)=N2)=CC=C1C(F)(F)F	REAL300018682809	0	40	-1.0	-60.10	368.52	7.17	-52.93
O=C([O-])C1=CC(C[NH2+]CC2=CSC(C3=CC=CC=N3)=N2)=CC=C1C(F)(F)F	REAL300018682809	1	41	0.0	-83.44	371.67	8.53	-74.91
CC(C)N1C2=CC=CC=C2N=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682810	0	47	-1.0	-61.90	389.64	9.83	-52.07
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682810	1	48	0.0	-80.29	392.79	11.18	-69.11
COC1=NC=CC=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682811	0	39	0.0	-79.06	337.13	6.40	-72.66
COC1=NC=CC=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682811	1	38	-1.0	-51.05	334.27	5.01	-46.04
O=C([O-])C1=CC(C[NH2+]CC2=CC=C(Br)C=N2)=CC=C1C(F)(F)F	REAL300018682812	0	35	0.0	-82.43	327.70	8.39	-74.04
O=C([O-])C1=CC(CNCC2=CC=C(Br)C=N2)=CC=C1C(F)(F)F	REAL300018682812	1	34	-1.0	-49.31	324.55	7.02	-42.29
O=C([O-])C1=CC(C[NH2+]CC2=CC=CC3=NC=CC=C23)=CC=C1C(F)(F)F	REAL300018682813	0	41	0.0	-86.59	347.51	9.87	-76.72
CC1=NC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)S1	REAL300018682814	0	35	0.0	-79.59	318.11	7.58	-72.01
CC1=NC=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)S1	REAL300018682814	1	34	-1.0	-53.83	314.95	6.20	-47.63
O=C([O-])C1=CC(C[NH2+]CC2=CC=CC3=C2OCCO3)=CC=C1C(F)(F)F	REAL300018682815	0	42	0.0	-75.27	354.28	8.84	-66.43
O=C([O-])C1=CC(CNCC2=CC=CC3=C2OCCO3)=CC=C1C(F)(F)F	REAL300018682815	1	41	-1.0	-51.74	351.60	7.43	-44.31
O=C([O-])C1=CC(C[NH2+]CC2=CC=CC3=C2OCCCO3)=CC=C1C(F)(F)F	REAL300018682816	0	45	0.0	-81.02	373.05	9.59	-71.43
O=C([O-])C1=CC(CNCC2=CC=CC3=C2OCCCO3)=CC=C1C(F)(F)F	REAL300018682816	1	44	-1.0	-54.85	370.07	8.21	-46.64
O=C([O-])C1=CC(C[NH2+]C2CC(C3=CC=CC(Cl)=C3)C2)=CC=C1C(F)(F)F	REAL300018682817	0	43	0.0	-77.06	371.94	11.91	-65.15
O=C([O-])C1=CC(C[NH2+]C2CC(C3=CC=CC=C3Cl)C2)=CC=C1C(F)(F)F	REAL300018682818	0	43	0.0	-75.92	367.88	11.82	-64.10
O=C([O-])C1=CC(C[NH2+]CC2=CN=C(C3=CC=CC=C3)N=C2)=CC=C1C(F)(F)F	REAL300018682819	0	44	0.0	-88.18	380.57	10.89	-77.29
O=C([O-])C1=CC(CNCC2=CN=C(C3=CC=CC=C3)N=C2)=CC=C1C(F)(F)F	REAL300018682819	1	43	-1.0	-54.58	377.42	9.53	-45.05
O=C([O-])C1=CC(C[NH2+]CC2=CN=C(N3CCOCC3)N=C2)=CC=C1C(F)(F)F	REAL300018682820	0	47	0.0	-88.14	389.56	7.98	-80.16
O=C([O-])C1=CC(CNCC2=CN=C(N3CCOCC3)N=C2)=CC=C1C(F)(F)F	REAL300018682820	1	46	-1.0	-54.09	386.40	6.63	-47.46
CCCN1C2=CC=CC=C2N=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682821	0	47	-1.0	-57.70	398.82	10.28	-47.42
CCCN1C2=CC=CC=C2N=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682821	1	48	0.0	-80.40	401.97	11.63	-68.77
CCCOC1=CC=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682822	0	46	0.0	-77.78	384.26	10.64	-67.14
CC(CN1C=NC=N1)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682823	0	38	0.0	-73.13	324.73	9.76	-63.37
C#CCCOC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1	REAL300018682824	0	45	0.0	-81.16	390.04	11.15	-70.01
O=C([O-])C1=CC(C[NH2+]CC2=CC(C3=CC=CC=C3)=CS2)=CC=C1C(F)(F)F	REAL300018682825	0	43	0.0	-80.52	377.46	12.19	-68.33
CC1=C2C=C(C[NH2+]CC3=CC=C(C(F)(F)F)C(C(=O)[O-])=C3)C=NC2=NN1	REAL300018682826	0	41	0.0	-96.63	354.47	8.14	-88.49
CC1=NC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=N1	REAL300018682827	0	37	0.0	-85.80	322.88	7.58	-78.22
CC1=NC=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=N1	REAL300018682827	1	36	-1.0	-54.79	319.72	6.23	-48.56
O=C([O-])C1=CC(C[NH2+]CC2=CC=CC(OC3CCCC3)=C2)=CC=C1C(F)(F)F	REAL300018682828	0	50	0.0	-77.51	405.50	11.81	-65.70
CCC1=NC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)S1	REAL300018682829	0	38	0.0	-79.32	339.59	8.32	-71.00
CCC1=NC=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)S1	REAL300018682829	1	37	-1.0	-53.63	336.44	6.95	-46.68
O=C([O-])C1=CC(C[NH2+]CC2=CC=CC=C2N2C=NC=N2)=CC=C1C(F)(F)F	REAL300018682830	0	42	0.0	-74.00	355.73	12.72	-61.28
CN1C=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C(C2=CC=CN=C2)=N1	REAL300018682831	0	45	0.0	-82.97	385.75	9.00	-73.97
CN1C=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C(C2=CC=NC=C2)=N1	REAL300018682832	0	45	0.0	-88.45	385.76	9.03	-79.42
O=C([O-])C1=CC(C[NH2+]CC2=CN=C3C=CC=CN23)=CC=C1C(F)(F)F	REAL300018682833	0	39	0.0	-84.13	338.25	10.05	-74.08
O=C([O-])C1=CC(CNCC2=CN=C3C=CC=CN23)=CC=C1C(F)(F)F	REAL300018682833	1	38	-1.0	-56.85	335.10	8.68	-48.17
CN(C)C1=NC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)S1	REAL300018682834	0	40	0.0	-78.67	353.63	8.62	-70.05
CN(C)C1=NC=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)S1	REAL300018682834	1	39	-1.0	-54.81	349.87	7.16	-47.65
CC(C)OC1=CC=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682835	0	46	0.0	-77.58	380.68	10.45	-67.13
CC(C)C1=NC(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=CS1	REAL300018682836	0	40	-1.0	-55.95	356.02	7.28	-48.67
CC(C)C1=NC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=CS1	REAL300018682836	1	41	0.0	-77.23	359.17	8.64	-68.59
O=C([O-])C1=CC(CNCC2=CSC(C3CC3)=N2)=CC=C1C(F)(F)F	REAL300018682837	0	38	-1.0	-51.76	344.70	7.47	-44.29
O=C([O-])C1=CC(C[NH2+]CC2=CSC(C3CC3)=N2)=CC=C1C(F)(F)F	REAL300018682837	1	39	0.0	-73.38	347.86	8.83	-64.55
CCC1=NC(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=CS1	REAL300018682838	0	37	-1.0	-52.57	336.30	6.71	-45.86
CCC1=NC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=CS1	REAL300018682838	1	38	0.0	-73.12	339.45	8.08	-65.04
CC(CCC1=CC=CC(F)=C1)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682839	0	45	0.0	-77.37	374.78	11.81	-65.56
CC1=CC=CC(CCC(C)[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682840	0	48	0.0	-74.64	389.77	12.41	-62.23
CC1=CC=C(CCC(C)[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1	REAL300018682841	0	48	0.0	-76.16	389.78	12.42	-63.74
O=C([O-])C1=CC(C[NH2+]C2CCC(F)(F)CC2)=CC=C1C(F)(F)F	REAL300018682842	0	39	0.0	-78.55	321.41	9.13	-69.42
CC(C1=CC=CC=C1)N1CCC([NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C1	REAL300018682843	0	51	0.0	-74.45	407.54	10.33	-64.12
O=C([O-])C1=CC(CNC2CC[NH+](CC3CC3)CC2)=CC=C1C(F)(F)F	REAL300018682844	0	48	0.0	-73.17	377.10	9.87	-63.30
O=C([O-])C1=CC(C[NH2+]C2CC[NH+](CC3CC3)CC2)=CC=C1C(F)(F)F	REAL300018682844	1	49	1.0	-133.30	378.48	11.05	-122.25
CC(C)(C)C1=NC(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=CS1	REAL300018682845	0	43	-1.0	-52.45	374.96	7.78	-44.67
CC(C)(C)C1=NC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=CS1	REAL300018682845	1	44	0.0	-72.91	378.11	9.15	-63.76
O=C([O-])C1=CC(CNCC2=CSC(C3=CSC=C3)=N2)=CC=C1C(F)(F)F	REAL300018682846	0	38	-1.0	-56.95	364.13	7.97	-48.98
O=C([O-])C1=CC(C[NH2+]CC2=CSC(C3=CSC=C3)=N2)=CC=C1C(F)(F)F	REAL300018682846	1	39	0.0	-79.54	367.29	9.33	-70.21
O=C([O-])C1=CC(C[NH2+]CC2=CC3=NC=CN=C3C=C2)=CC=C1C(F)(F)F	REAL300018682847	0	40	0.0	-88.47	347.45	8.02	-80.45
O=C([O-])C1=CC(C[NH2+]CC2=CC=CC=C2OC2CCCC2)=CC=C1C(F)(F)F	REAL300018682848	0	50	0.0	-71.11	404.11	11.87	-59.24
O=C([O-])C1=CC(CNCC2=CC=CC=C2OC2CCCC2)=CC=C1C(F)(F)F	REAL300018682848	1	49	-1.0	-54.31	402.24	10.50	-43.81
O=C([O-])C1=CC(CNCC2=CN3C=C(Cl)C=CC3=N2)=CC=C1C(F)(F)F	REAL300018682849	0	38	-1.0	-55.97	351.95	9.26	-46.71
O=C([O-])C1=CC(C[NH2+]CC2=CN3C=C(Cl)C=CC3=N2)=CC=C1C(F)(F)F	REAL300018682849	1	39	0.0	-76.73	355.10	10.62	-66.11
CC(C)(C)C1=NC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)S1	REAL300018682850	0	44	0.0	-79.05	378.25	9.41	-69.64
CC(C)(C)C1=NC=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)S1	REAL300018682850	1	43	-1.0	-53.67	375.09	8.03	-45.64
CC(C)C[NH+]1CCC(NCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)CC1	REAL300018682851	0	50	0.0	-74.80	384.77	9.76	-65.04
CC(C)C[NH+]1CCC([NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)CC1	REAL300018682851	1	51	1.0	-132.41	385.77	10.93	-121.48
CC1=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C(C)S1	REAL300018682852	0	39	0.0	-77.41	340.51	10.13	-67.28
CC([NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1)C1CCCC1	REAL300018682853	0	42	0.0	-71.81	329.31	9.66	-62.15
C#CCOC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1	REAL300018682854	0	42	0.0	-82.45	368.55	10.38	-72.07
O=C([O-])C1=CC(C[NH2+]C2CCN(CC3=CC=NC=C3)CC2)=CC=C1C(F)(F)F	REAL300018682855	0	50	0.0	-76.08	398.45	8.42	-67.66
CC(C)(C)[NH+]1CCC(NCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)CC1	REAL300018682856	0	50	0.0	-71.61	374.78	9.06	-62.55
CC(C)(C)[NH+]1CCC([NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)CC1	REAL300018682856	1	51	1.0	-128.97	376.12	10.25	-118.72
COCCCOC1=CC=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682857	0	50	0.0	-79.14	417.94	9.70	-69.44
COC1=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=CC=C1SC	REAL300018682858	0	44	0.0	-84.88	380.32	9.95	-74.93
CCOCC1=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=CC=C1OC	REAL300018682859	0	50	0.0	-77.47	415.00	9.82	-67.65
O=C([O-])C1=CC(C[NH2+]CC2=CC(C3=CC=CC=C3)=NN2)=CC=C1C(F)(F)F	REAL300018682860	0	43	0.0	-88.29	370.81	9.54	-78.75
O=C([O-])C1=CC(CNCC2=CC(C3=CC=CC=C3)=NN2)=CC=C1C(F)(F)F	REAL300018682860	1	42	-1.0	-53.76	367.65	8.17	-45.59
CCOC1=CC=C([N+](=O)[O-])C=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682861	0	44	-1.0	-54.09	386.74	9.18	-44.91
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682861	1	45	0.0	-84.03	389.61	10.57	-73.46
C=CCCC(CC)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682862	0	42	0.0	-72.47	339.44	9.88	-62.59
CCN1C=CN=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682863	0	38	-1.0	-51.87	325.26	7.59	-44.28
CCN1C=CN=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682863	1	39	0.0	-81.15	328.27	8.96	-72.19
CCOCC(C)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682864	0	39	0.0	-73.47	322.22	7.32	-66.15
CCCC(CC1=CC=CC=C1)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682865	0	48	0.0	-70.43	377.08	12.12	-58.31
O=C([O-])C1=CC(CNCC2=CN(C3=CC=CC=C3)N=N2)=CC=C1C(F)(F)F	REAL300018682866	0	41	-1.0	-55.37	361.16	8.08	-47.29
O=C([O-])C1=CC(CNCC2=NC(C3=CC=CC=C3)=CS2)=CC=C1C(F)(F)F	REAL300018682867	0	41	-1.0	-52.09	371.35	9.01	-43.08
O=C([O-])C1=CC(C[NH2+]CC2=NC(C3=CC=CC=C3)=CS2)=CC=C1C(F)(F)F	REAL300018682867	1	42	0.0	-81.49	374.56	10.39	-71.10
CCN1N=C(C)C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1C	REAL300018682868	0	45	0.0	-82.05	374.08	9.21	-72.84
CCN1N=C(C)C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1C	REAL300018682868	1	44	-1.0	-54.19	370.93	7.85	-46.34
C=CCOC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1Cl	REAL300018682869	0	44	0.0	-85.63	391.70	10.96	-74.67
O=C([O-])C1=CC(C[NH2+]CC2=CN=C(C3=CC=CC=C3)S2)=CC=C1C(F)(F)F	REAL300018682870	0	42	0.0	-81.30	376.44	10.64	-70.66
O=C([O-])C1=CC(CNCC2=CN=C(C3=CC=CC=C3)S2)=CC=C1C(F)(F)F	REAL300018682870	1	41	-1.0	-55.05	373.28	9.27	-45.78
C=CCC(C)C(C)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682871	0	42	0.0	-71.55	333.89	9.58	-61.97
COCCC(CC1=CC=CC(F)=C1)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682872	0	49	0.0	-75.64	404.48	10.69	-64.95
CC(C)CCC1CCCC1[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682873	0	51	0.0	-72.05	394.42	11.84	-60.21
CCCCC1CCCC1[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682874	0	48	0.0	-71.79	376.85	11.34	-60.45
COC1=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C2OC(C)CC2=C1	REAL300018682875	0	48	0.0	-73.94	397.83	9.49	-64.45
COC1=CC(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C2OC(C)CC2=C1	REAL300018682875	1	47	-1.0	-56.75	394.69	8.12	-48.63
CN1N=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C2=CC=CC=C21	REAL300018682876	0	41	-1.0	-55.86	358.20	8.17	-47.69
CN1N=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C2=CC=CC=C21	REAL300018682876	1	42	0.0	-82.35	361.36	9.53	-72.82
CN1C=CC(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=N1	REAL300018682877	0	35	-1.0	-58.40	311.12	5.95	-52.45
CN1C=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=N1	REAL300018682877	1	36	0.0	-74.55	314.28	7.32	-67.23
O=C([O-])C1=CC(C[NH2+]CC2=C3C=CC=CC3=NN2)=CC=C1C(F)(F)F	REAL300018682878	0	39	0.0	-91.57	338.30	8.22	-83.35
CN(C)C1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1F	REAL300018682879	0	44	0.0	-85.60	372.48	9.16	-76.44
O=C([O-])C1=CC(CNCC2=NC=CN2CC(F)(F)F)=CC=C1C(F)(F)F	REAL300018682880	0	38	-1.0	-52.21	345.79	7.75	-44.46
O=C([O-])C1=CC(C[NH2+]CC2=NC=CN2CC(F)(F)F)=CC=C1C(F)(F)F	REAL300018682880	1	39	0.0	-84.88	348.92	9.09	-75.79
CC1CCCCC1[NH+]1CCC(NCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)CC1	REAL300018682881	0	57	0.0	-70.47	414.29	11.16	-59.31
CC1CCCCC1[NH+]1CCC([NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)CC1	REAL300018682881	1	58	1.0	-134.33	415.67	12.34	-121.99
CC1(C)CC2=CC(C[NH2+]CC3=CC=C(C(F)(F)F)C(C(=O)[O-])=C3)=CC=C2O1	REAL300018682882	0	47	0.0	-82.75	388.83	10.85	-71.90
CC1=NSC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682883	0	35	0.0	-84.66	317.96	8.02	-76.64
CC1=NSC(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682883	1	34	-1.0	-50.53	314.80	6.67	-43.86
O=C([O-])C1=CC(CNCC2=COC(C3=CC=CC=C3)=N2)=CC=C1C(F)(F)F	REAL300018682884	0	41	-1.0	-60.20	364.91	6.68	-53.52
O=C([O-])C1=CC(C[NH2+]CC2=COC(C3=CC=CC=C3)=N2)=CC=C1C(F)(F)F	REAL300018682884	1	42	0.0	-77.98	368.07	8.04	-69.94
O=C([O-])C1=CC(CNCC2=CSC(C3=CC=CS3)=N2)=CC=C1C(F)(F)F	REAL300018682885	0	38	-1.0	-51.73	364.73	8.07	-43.66
O=C([O-])C1=CC(C[NH2+]CC2=CSC(C3=CC=CS3)=N2)=CC=C1C(F)(F)F	REAL300018682885	1	39	0.0	-75.25	367.88	9.43	-65.82
CC(CC1=CSC=C1)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682886	0	39	0.0	-69.34	336.41	9.89	-59.45
O=C([O-])C1=CC(C[NH2+]CC2CCCCCCC2)=CC=C1C(F)(F)F	REAL300018682887	0	48	0.0	-76.32	354.09	10.80	-65.52
CC1=CSC(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=N1	REAL300018682888	0	34	-1.0	-50.21	314.84	5.98	-44.23
CC1=CSC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=N1	REAL300018682888	1	35	0.0	-78.47	317.99	7.34	-71.13
CC1=CC=CC(C2=NNC=C2C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682889	0	46	0.0	-83.82	389.26	10.13	-73.69
CC1=NC=CC=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682890	0	38	0.0	-82.13	321.31	8.42	-73.71
CC(CSC(C)(C)C)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682891	0	45	0.0	-67.74	367.69	10.38	-57.36
CN(C)C1=NC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)N1C	REAL300018682892	0	44	0.0	-84.86	370.05	8.69	-76.17
CN(C)C1=NC=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)N1C	REAL300018682892	1	43	-1.0	-57.01	366.90	7.32	-49.69
O=C([O-])C1=CC(CNCC2=NC(C3=CC=CC=C3)=CN2)=CC=C1C(F)(F)F	REAL300018682893	0	42	-1.0	-59.07	367.18	8.57	-50.50
O=C([O-])C1=CC(C[NH2+]CC2=NC(C3=CC=CC=C3)=CN2)=CC=C1C(F)(F)F	REAL300018682893	1	43	0.0	-86.96	370.33	9.91	-77.05
CC(C)OCC(C)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682894	0	42	0.0	-73.50	342.49	8.07	-65.43
CC(C)COC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1	REAL300018682895	0	49	0.0	-79.68	404.36	11.33	-68.35
COCCOC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1	REAL300018682896	0	47	0.0	-81.87	396.39	9.10	-72.77
COCC(CC(C)C)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682897	0	45	0.0	-71.95	357.16	8.46	-63.49
O=C([O-])C1=CC(C[NH2+]C2CCCOC2)=CC=C1C(F)(F)F	REAL300018682898	0	37	0.0	-74.22	301.36	6.65	-67.57
CC1(C)CCCC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C1	REAL300018682899	0	48	0.0	-75.59	366.39	10.84	-64.75
CC1=CC(N(C)C)=CC=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682900	0	47	0.0	-76.96	377.93	10.54	-66.42
CC1(C)CCCC1[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682901	0	42	0.0	-70.70	328.08	9.94	-60.76
O=C([O-])C1=CC(C[NH2+]CC2=CC=C3CCCC3=C2)=CC=C1C(F)(F)F	REAL300018682902	0	43	0.0	-77.81	356.92	11.52	-66.29
CC1=CC=CC=C1CC(C)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682903	0	45	0.0	-69.24	362.20	11.39	-57.85
CC1=CC=CC(CC(C)[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682904	0	45	0.0	-74.26	367.61	11.62	-62.64
COC1=CC2=C(C=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1)OCO2	REAL300018682905	0	43	0.0	-79.84	365.57	7.63	-72.21
COC1=CC2=C(C=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1)OCO2	REAL300018682905	1	42	-1.0	-53.05	362.73	6.24	-46.81
COC1=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)SC=C1	REAL300018682906	0	37	0.0	-70.20	331.53	8.02	-62.18
COC1=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)SC=C1	REAL300018682906	1	36	-1.0	-51.05	328.37	6.65	-44.40
CC(C)COC1=CC=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682907	0	49	0.0	-77.57	404.37	11.34	-66.23
O=C([O-])C1=CC(C[NH2+]CC2=CC=C(F)C3=CC=CC=C23)=CC=C1C(F)(F)F	REAL300018682908	0	42	0.0	-85.89	357.94	11.78	-74.11
O=C([O-])C1=CC(C[NH2+]CCC2CCOCC2)=CC=C1C(F)(F)F	REAL300018682909	0	43	0.0	-78.28	344.84	8.16	-70.12
O=C([O-])C1=CC(C[NH2+]CC2CCSCC2)=CC=C1C(F)(F)F	REAL300018682910	0	40	0.0	-80.86	332.00	9.67	-71.19
CC(C)COC1=CC=CC=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682911	0	49	0.0	-73.83	403.01	11.40	-62.43
CC(C)COC1=CC=CC=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682911	1	48	-1.0	-49.46	400.15	10.02	-39.44
O=C([O-])C1=CC(C[NH2+]CC2CCCCCC2)=CC=C1C(F)(F)F	REAL300018682912	0	45	0.0	-75.74	343.52	10.40	-65.34
CC1(C)CC2=CC=CC(C[NH2+]CC3=CC=C(C(F)(F)F)C(C(=O)[O-])=C3)=C2O1	REAL300018682913	0	47	0.0	-71.02	388.66	10.83	-60.19
CC1(C)CC2=CC=CC(CNCC3=CC=C(C(F)(F)F)C(C(=O)[O-])=C3)=C2O1	REAL300018682913	1	46	-1.0	-52.94	385.55	9.46	-43.48
O=C([O-])C1=CC(CNCC2=C(Cl)C=NC=C2Cl)=CC=C1C(F)(F)F	REAL300018682914	0	34	-1.0	-51.23	331.72	7.29	-43.94
O=C([O-])C1=CC(C[NH2+]CC2=C(Cl)C=NC=C2Cl)=CC=C1C(F)(F)F	REAL300018682914	1	35	0.0	-73.02	334.87	8.66	-64.36
O=C([O-])C1=CC(CNCC2=NC3=C(CCCC3)S2)=CC=C1C(F)(F)F	REAL300018682915	0	41	-1.0	-50.87	356.77	7.99	-42.88
O=C([O-])C1=CC(C[NH2+]CC2=NC3=C(CCCC3)S2)=CC=C1C(F)(F)F	REAL300018682915	1	42	0.0	-77.93	359.93	9.35	-68.58
O=C([O-])C1=CC(CNCC2=CC=NC=C2Br)=CC=C1C(F)(F)F	REAL300018682916	0	34	-1.0	-51.06	319.25	7.06	-44.00
O=C([O-])C1=CC(C[NH2+]CC2=CC=NC=C2Br)=CC=C1C(F)(F)F	REAL300018682916	1	35	0.0	-75.38	322.26	8.41	-66.97
O=C([O-])C1=CC(CNCC2=CC=NC=C2Cl)=CC=C1C(F)(F)F	REAL300018682917	0	34	-1.0	-51.09	315.63	6.95	-44.14
O=C([O-])C1=CC(C[NH2+]CC2=CC=NC=C2Cl)=CC=C1C(F)(F)F	REAL300018682917	1	35	0.0	-76.25	318.66	8.31	-67.94
CC(C)(C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1)N1CCOCC1	REAL300018682918	0	48	0.0	-74.66	364.62	6.63	-68.03
CCC([NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1)C1CCCC1	REAL300018682919	0	45	0.0	-70.45	343.63	10.21	-60.24
CC1=CC(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=NN1C	REAL300018682920	0	38	-1.0	-55.46	330.61	6.41	-49.05
CC1=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=NN1C	REAL300018682920	1	39	0.0	-74.35	333.77	7.78	-66.57
CC(CC1=CC=C(F)C=C1Cl)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682921	0	42	0.0	-74.17	360.57	11.82	-62.35
CN1C=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C(C2=CC=CC=C2)=N1	REAL300018682922	0	46	0.0	-78.44	390.84	10.77	-67.67
CCC1=NC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=N1	REAL300018682923	0	40	0.0	-85.78	344.36	8.19	-77.59
CCC1=NC=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=N1	REAL300018682923	1	39	-1.0	-52.26	341.21	6.83	-45.43
O=C([O-])C1=CC(C[NH2+]CC2=CC=CC(N3C=CC=N3)=C2)=CC=C1C(F)(F)F	REAL300018682924	0	43	0.0	-84.32	369.83	10.80	-73.52
CC1=CC(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=NO1	REAL300018682925	0	34	-1.0	-54.46	305.18	6.39	-48.07
CCN1C=NC=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682926	0	39	0.0	-79.06	328.18	9.75	-69.31
CCN1C=NC=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682926	1	38	-1.0	-51.88	325.09	8.38	-43.50
CC1=NC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)N1C	REAL300018682927	0	39	0.0	-84.89	332.35	8.61	-76.28
CC1=NC=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)N1C	REAL300018682927	1	38	-1.0	-58.62	327.93	7.17	-51.45
O=C([O-])C1=CC(C[NH2+]CC2=CC3=CC=NC=C3C=C2)=CC=C1C(F)(F)F	REAL300018682928	0	41	0.0	-86.15	352.41	10.09	-76.06
O=C([O-])C1=CC(C[NH2+]CC2=CC=CC3=NNC=C32)=CC=C1C(F)(F)F	REAL300018682929	0	39	0.0	-87.90	337.53	8.31	-79.59
O=C([O-])C1=CC(C[NH2+]CC2=CC=CC3=CNN=C32)=CC=C1C(F)(F)F	REAL300018682930	0	39	0.0	-77.12	337.68	8.29	-68.83
O=C([O-])C1=CC(C[NH2+]CC2=CN=C3CCCN23)=CC=C1C(F)(F)F	REAL300018682931	0	40	0.0	-84.06	337.41	9.19	-74.87
O=C([O-])C1=CC(CNCC2=CN=C3CCCN23)=CC=C1C(F)(F)F	REAL300018682931	1	39	-1.0	-56.15	334.26	7.84	-48.31
CS(=O)(=O)N1CCC([NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)CC1	REAL300018682932	0	44	0.0	-87.92	365.14	5.45	-82.47
O=C([O-])C1=CC(C[NH2+]CC2=CC=C(F)C=N2)=CC=C1C(F)(F)F	REAL300018682933	0	35	0.0	-83.21	312.79	7.87	-75.34
O=C([O-])C1=CC(CNCC2=CC=C(F)C=N2)=CC=C1C(F)(F)F	REAL300018682933	1	34	-1.0	-49.76	309.63	6.50	-43.26
CC1=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)SC=N1	REAL300018682934	0	35	0.0	-79.59	315.32	7.37	-72.22
CC1=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)SC=N1	REAL300018682934	1	34	-1.0	-53.32	312.55	5.99	-47.33
COC1=CC(F)=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682935	0	40	0.0	-82.99	347.32	8.97	-74.02
COC1=CC(F)=CC(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682935	1	39	-1.0	-53.64	344.17	7.62	-46.02
CC(CC1=CN=CC=N1)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682936	0	40	0.0	-71.80	333.94	8.00	-63.80
CC(C)(C)C1=NC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=N1	REAL300018682937	0	46	0.0	-85.32	383.04	9.56	-75.76
CC(C)(C)C1=NC=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=N1	REAL300018682937	1	45	-1.0	-52.30	379.88	8.20	-44.10
CC1=NOC(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682938	0	34	-1.0	-53.87	305.18	6.42	-47.45
CC1=NOC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682938	1	35	0.0	-83.38	308.33	7.78	-75.60
CC1=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=CO1	REAL300018682939	0	36	0.0	-76.27	311.32	8.41	-67.86
CC1=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=CO1	REAL300018682939	1	35	-1.0	-53.85	308.41	7.03	-46.82
CC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C(Cl)=C1	REAL300018682940	0	39	0.0	-76.44	345.52	10.71	-65.73
CC1=CC=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C(Cl)=C1	REAL300018682940	1	38	-1.0	-48.57	344.06	9.34	-39.23
O=C([O-])C1=CC(C[NH2+]CC2=CC=C([N+](=O)[O-])C(Cl)=C2)=CC=C1C(F)(F)F	REAL300018682941	0	38	0.0	-98.92	352.08	10.64	-88.28
O=C([O-])C1=CC(CNCC2=CC=C([N+](=O)[O-])C(Cl)=C2)=CC=C1C(F)(F)F	REAL300018682941	1	37	-1.0	-55.37	348.92	9.30	-46.07
O=C([O-])C1=CC(C[NH2+]CCC2=CC=CC(Cl)=C2)=CC=C1C(F)(F)F	REAL300018682942	0	39	0.0	-80.65	349.65	10.90	-69.75
O=C([O-])C1=CC(CNCC2=NOC=C2)=CC=C1C(F)(F)F	REAL300018682943	0	31	-1.0	-54.56	283.24	5.58	-48.98
O=C([O-])C1=CC(C[NH2+]C2CCCC2C2=CC=CC=C2)=CC=C1C(F)(F)F	REAL300018682944	0	46	0.0	-74.32	369.59	11.91	-62.41
O=C([O-])C1=CC(C[NH2+]CC2=CC(Cl)=CC3=CC=CN=C32)=CC=C1C(F)(F)F	REAL300018682945	0	41	0.0	-75.35	367.88	10.66	-64.69
O=C([O-])C1=CC(C[NH2+]CC2=C(Cl)C=CC3=CC=CN=C32)=CC=C1C(F)(F)F	REAL300018682946	0	41	0.0	-67.84	365.15	10.55	-57.29
O=C([O-])C1=CC(CNCC2=C(Cl)C=CC3=CC=CN=C32)=CC=C1C(F)(F)F	REAL300018682946	1	40	-1.0	-53.75	362.00	9.17	-44.58
O=C([O-])C1=CC(C[NH2+]CC2=CC=C(F)C3=CC=CN=C23)=CC=C1C(F)(F)F	REAL300018682947	0	41	0.0	-79.67	356.78	10.18	-69.49
O=C([O-])C1=CC(C[NH2+]CC2=CC(F)=CC3=CC=CN=C32)=CC=C1C(F)(F)F	REAL300018682948	0	41	0.0	-76.50	357.58	10.22	-66.28
O=C([O-])C1=CC(C[NH2+]CC2=CC=C(Cl)C3=CC=CN=C23)=CC=C1C(F)(F)F	REAL300018682949	0	41	0.0	-78.86	365.64	10.57	-68.29
CS(=O)C1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1	REAL300018682950	0	41	0.0	-88.15	363.62	8.20	-79.95
O=C([O-])C1=CC(CNCC2=CC=C([N+](=O)[O-])C=C2Cl)=CC=C1C(F)(F)F	REAL300018682951	0	37	-1.0	-57.82	350.87	9.34	-48.48
O=C([O-])C1=CC(C[NH2+]CC2=CC=C([N+](=O)[O-])C=C2Cl)=CC=C1C(F)(F)F	REAL300018682951	1	38	0.0	-92.03	352.33	10.72	-81.31
CC(C)CCN1C=CC=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682952	0	49	0.0	-75.98	398.25	12.01	-63.97
CCC1CC([NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)CCO1	REAL300018682953	0	43	0.0	-76.60	343.39	8.21	-68.39
CC(C)C1CC([NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)CCO1	REAL300018682954	0	46	0.0	-76.69	360.40	8.74	-67.95
O=C([O-])C1=CC(C[NH2+]CC2=CC=C3CCCCC3=C2)=CC=C1C(F)(F)F	REAL300018682955	0	46	0.0	-77.17	374.10	12.10	-65.07
O=C([O-])C1=CC(C[NH2+]C2CCC(C3CCCCC3)CC2)=CC=C1C(F)(F)F	REAL300018682956	0	55	0.0	-70.98	401.38	12.82	-58.16
CC(C)CC(C)CC(C)[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682957	0	50	0.0	-71.73	382.56	11.15	-60.58
CCC1CCC1[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682958	0	39	0.0	-72.04	320.49	9.26	-62.78
CC1=CC=C(C(C)C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1	REAL300018682959	0	45	0.0	-77.11	368.83	11.59	-65.52
COC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1C(C)(C)C	REAL300018682960	0	52	0.0	-79.53	412.08	11.60	-67.93
COCC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)O1	REAL300018682961	0	40	0.0	-78.64	347.73	7.63	-71.01
COCC1=CC=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)O1	REAL300018682961	1	39	-1.0	-53.15	344.58	6.26	-46.89
CC(C)(C)OC1=CC=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682962	0	49	0.0	-77.08	391.81	10.74	-66.34
CC(C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1)C1CCCCC1	REAL300018682963	0	48	0.0	-74.70	367.26	11.06	-63.64
NS(=O)(=O)C1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=C1	REAL300018682964	0	41	0.0	-92.29	365.59	4.57	-87.72
CCC(CC)(CC)C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682965	0	47	0.0	-72.68	349.94	10.10	-62.58
CC1=CN=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)O1	REAL300018682966	0	34	-1.0	-56.75	305.66	3.80	-52.95
O=C([O-])C1=CC(C[NH2+]C2CCC3=CC=CC(Cl)=C3C2)=CC=C1C(F)(F)F	REAL300018682967	0	43	0.0	-77.92	362.81	11.58	-66.34
CC1=CNC(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=N1	REAL300018682968	0	35	-1.0	-59.70	309.60	5.59	-54.11
CC1=CNC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=N1	REAL300018682968	1	36	0.0	-83.26	312.76	6.93	-76.33
CCOC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C(C)=C1	REAL300018682969	0	46	0.0	-79.27	377.58	10.47	-68.80
COC1=CC(C)=CC=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682970	0	43	0.0	-74.10	360.96	9.63	-64.47
COC1=CC(C)=CC=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682970	1	42	-1.0	-50.24	358.09	8.26	-41.98
O=C([O-])C1=CC(C[NH2+]CC2CCC3=CC=CC=C3C2)=CC=C1C(F)(F)F	REAL300018682971	0	46	0.0	-80.56	370.94	12.06	-68.50
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682972	0	38	0.0	-82.00	353.02	8.72	-73.28
NC1=C(Cl)C=C(Cl)C=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682972	1	37	-1.0	-50.63	351.27	7.25	-43.38
O=C([O-])C1=CC(C[NH2+]C2CCC(C3=CC=C(F)C=C3)C2)=CC=C1C(F)(F)F	REAL300018682973	0	46	0.0	-80.33	378.29	12.02	-68.31
CC1=NC(C)=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)O1	REAL300018682974	0	37	-1.0	-53.92	326.30	4.39	-49.53
CC1=NC(C)=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)O1	REAL300018682974	1	38	0.0	-80.90	329.46	5.75	-75.15
COCC1=CSC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682975	0	40	0.0	-78.50	356.93	8.44	-70.06
CCCC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)S1	REAL300018682976	0	42	0.0	-76.66	366.50	11.07	-65.59
CC1=CC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)N=C1	REAL300018682977	0	38	0.0	-78.25	327.82	8.44	-69.81
CC1=CC=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)N=C1	REAL300018682977	1	37	-1.0	-50.40	324.67	7.08	-43.32
O=C([O-])C1=CC(C[NH2+]CC2=CC=NS2)=CC=C1C(F)(F)F	REAL300018682978	0	32	0.0	-84.30	296.21	7.43	-76.87
O=C([O-])C1=CC(CNCC2=CC=NS2)=CC=C1C(F)(F)F	REAL300018682978	1	31	-1.0	-55.16	293.05	6.07	-49.09
CC(C)N1C=CN=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682979	0	41	-1.0	-55.55	349.11	8.07	-47.48
CC(C)N1C=CN=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682979	1	42	0.0	-76.04	352.26	9.42	-66.62
CC1=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=CC=C1[N+](=O)[O-]	REAL300018682980	0	41	0.0	-94.18	351.71	10.87	-83.31
CC1=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)C=CC=C1[N+](=O)[O-]	REAL300018682980	1	40	-1.0	-59.93	348.23	9.27	-50.66
COC1=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=CC=C1Cl	REAL300018682981	0	40	0.0	-85.38	356.94	9.45	-75.93
CC1=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=CS1	REAL300018682982	0	36	0.0	-77.42	323.27	9.36	-68.06
COC1=CC=CC(C)=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682983	0	43	0.0	-73.81	356.58	9.49	-64.32
COC1=CC=CC(C)=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682983	1	42	-1.0	-51.64	353.42	8.13	-43.51
O=C([O-])C1=CC(C[NH2+]CC2=C3OC=CC3=CC=C2)=CC=C1C(F)(F)F	REAL300018682984	0	39	0.0	-79.03	338.74	9.93	-69.10
O=C([O-])C1=CC(CNCC2=NN(C3=CC=CC=C3)C=C2)=CC=C1C(F)(F)F	REAL300018682985	0	42	-1.0	-60.97	367.14	9.36	-51.61
O=C([O-])C1=CC(C[NH2+]CC2=NN(C3=CC=CC=C3)C=C2)=CC=C1C(F)(F)F	REAL300018682985	1	43	0.0	-81.46	370.30	10.73	-70.73
O=C([O-])C1=CC(CNCC2=CN=C(C(F)(F)F)S2)=CC=C1C(F)(F)F	REAL300018682986	0	34	-1.0	-53.80	334.32	6.65	-47.15
O=C([O-])C1=CC(C[NH2+]CC2=CN=C(C(F)(F)F)S2)=CC=C1C(F)(F)F	REAL300018682986	1	35	0.0	-87.61	337.48	8.02	-79.59
CC1CSCC1[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682987	0	37	0.0	-78.88	312.71	8.78	-70.10
CCC1=NN(C)C=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682988	0	42	0.0	-81.01	355.35	8.74	-72.27
CCC1=NN(C)C=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682988	1	41	-1.0	-52.78	353.87	7.35	-45.43
O=C([O-])C1=CC(CNCC2=NN3CCCCC3=C2)=CC=C1C(F)(F)F	REAL300018682989	0	42	-1.0	-52.97	352.85	7.58	-45.39
O=C([O-])C1=CC(C[NH2+]CC2=NN3CCCCC3=C2)=CC=C1C(F)(F)F	REAL300018682989	1	43	0.0	-73.90	356.01	8.94	-64.96
CCC1=CC=CC(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=C1	REAL300018682990	0	42	0.0	-77.41	354.30	11.04	-66.37
COC1=NC=C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)S1	REAL300018682991	0	36	0.0	-81.44	328.92	5.22	-76.22
COC1=NC=C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)S1	REAL300018682991	1	35	-1.0	-53.62	325.76	3.85	-49.77
O=C([O-])C1=CC(C[NH2+]C2CC3=CC=C(Cl)C=C3C2)=CC=C1C(F)(F)F	REAL300018682992	0	40	0.0	-82.12	349.92	11.21	-70.91
CC1=NC=CN=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682993	0	36	-1.0	-53.21	315.22	5.06	-48.15
CC1=NC=CN=C1C[NH2+]CC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682993	1	37	0.0	-81.62	318.38	6.42	-75.20
O=C([O-])C1=CC(C[NH2+]C2CCC3(CC3)CC2)=CC=C1C(F)(F)F	REAL300018682994	0	43	0.0	-74.40	341.70	10.30	-64.10
O=C([O-])C1=CC(CNCC2=CC3=C(C=N2)OCCO3)=CC=C1C(F)(F)F	REAL300018682995	0	40	-1.0	-54.79	347.68	5.61	-49.18
O=C([O-])C1=CC(C[NH2+]CC2=CC3=C(C=N2)OCCO3)=CC=C1C(F)(F)F	REAL300018682995	1	41	0.0	-77.91	350.84	6.97	-70.94
O=C([O-])C1=CC(C[NH2+]CC2=CN=C3C=CC(Cl)=CN23)=CC=C1C(F)(F)F	REAL300018682996	0	39	0.0	-84.52	354.97	10.55	-73.97
O=C([O-])C1=CC(CNCC2=CN=C3C=CC(Cl)=CN23)=CC=C1C(F)(F)F	REAL300018682996	1	38	-1.0	-53.49	351.82	9.18	-44.31
O=C([O-])C1=CC(C[NH2+]C2C[C@@H]3CC[C@@H](C3)C2)=CC=C1C(F)(F)F	REAL300018682997	0	43	0.0	-69.59	312.05	10.49	-59.10
CC1=CC=CN2C(C[NH2+]CC3=CC=C(C(F)(F)F)C(C(=O)[O-])=C3)=CN=C12	REAL300018682998	0	42	0.0	-83.82	359.69	10.64	-73.18
CCN1N=CN=C1CNCC1=CC=C(C(F)(F)F)C(C(=O)[O-])=C1	REAL300018682999	0	37	-1.0	-53.87	325.34	7.36	-46.51
CN1C(C[NH2+]CC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=CN=C1Cl	REAL300018683000	0	36	0.0	-85.68	327.74	8.47	-77.21
CN1C(CNCC2=CC=C(C(F)(F)F)C(C(=O)[O-])=C2)=CN=C1Cl	REAL300018683000	1	35	-1.0	-56.77	324.59	7.11	-49.66
CC1=CC=C(C[NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)C=C1F	REAL300018687924	0	36	0.0	-34.00	307.23	9.04	-24.96
O=C([O-])[C@@]1(C[NH2+]CC2=CC(Cl)=CC=C2[N+](=O)[O-])C[C@@H]1C(F)(F)F	REAL300018687926	0	35	0.0	-35.15	319.00	9.20	-25.95
CC1(C)CC([NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)CC(C)(C)C1	REAL300018687927	0	48	0.0	-27.26	350.60	9.63	-17.63
O=C([O-])[C@@]1(C[NH2+]C2CCC3=CC(Br)=CC=C3C2)C[C@@H]1C(F)(F)F	REAL300018687928	0	40	0.0	-32.17	339.10	10.47	-21.70
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C[C@]1(C(=O)[O-])C[C@@H]1C(F)(F)F	REAL300018687929	0	46	0.0	-31.44	369.40	10.50	-20.94
COC1=CC=C(C[NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)C(Cl)=C1OC	REAL300018687930	0	41	0.0	-37.34	357.17	7.89	-29.45
O=C([O-])[C@@]1(C[NH2+]CC2=CC=C(C3=CC=CS3)C=C2)C[C@@H]1C(F)(F)F	REAL300018687931	0	40	0.0	-35.45	347.88	10.95	-24.50
O=C([O-])[C@@]1(C[NH2+]CC2=CC3=CC=CC=C3S2)C[C@@H]1C(F)(F)F	REAL300018687932	0	36	0.0	-35.70	317.90	9.87	-25.83
CC(C)OC1=CC=C(C[NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)C=C1	REAL300018687933	0	43	0.0	-34.87	349.79	9.18	-25.69
CCCCCCCOC1=CC=C(C[NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)C=C1	REAL300018687934	0	55	0.0	-34.62	439.36	12.48	-22.14
CC(C[NH2+]C[C@]1(C(=O)[O-])C[C@@H]1C(F)(F)F)CC1=CC=C(C(C)(C)C)C=C1	REAL300018687935	0	54	0.0	-32.52	413.46	12.70	-19.82
CC1=CC(C[NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)=CC=C1F	REAL300018687936	0	36	0.0	-35.96	307.25	9.03	-26.93
O=C([O-])[C@@]1(C[NH2+]CC2=C3NC=CC3=CC=C2)C[C@@H]1C(F)(F)F	REAL300018687937	0	37	0.0	-39.91	313.89	8.12	-31.79
O=C([O-])[C@@]1(C[NH2+]CC2=CSC([N+](=O)[O-])=C2)C[C@@H]1C(F)(F)F	REAL300018687938	0	32	0.0	-46.95	301.91	8.23	-38.72
O=C([O-])[C@@]1(C[NH2+]CC2=CC=CC=C2N2CCOCC2)C[C@@H]1C(F)(F)F	REAL300018687939	0	46	0.0	-35.22	367.10	7.67	-27.55
CC(C)CC1=CC=C(C[NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)C=C1	REAL300018687940	0	45	0.0	-31.87	361.66	11.01	-20.86
CC1=CC=C(C2=CC=CC(C[NH2+]C[C@]3(C(=O)[O-])C[C@@H]3C(F)(F)F)=C2)C=C1	REAL300018687941	0	46	0.0	-35.01	376.15	12.41	-22.60
CC1=CC(C[NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)=CC(C)=C1	REAL300018687942	0	39	0.0	-32.09	323.33	9.65	-22.44
COC1=CC=C(Br)C(C[NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)=C1	REAL300018687943	0	37	0.0	-37.30	327.46	7.99	-29.31
COC1=CC=C(C[NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)C=C1[N+](=O)[O-]	REAL300018687944	0	39	0.0	-43.45	336.04	9.07	-34.38
O=C([O-])[C@@]1(C[NH2+]CC2=CC(Cl)=CC(Cl)=C2)C[C@@H]1C(F)(F)F	REAL300018687945	0	33	0.0	-35.53	313.98	9.34	-26.19
CC1=CC=CC(C)=C1C[NH2+]C[C@]1(C(=O)[O-])C[C@@H]1C(F)(F)F	REAL300018687946	0	39	0.0	-30.98	313.69	9.40	-21.58
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)=C1	REAL300018687947	0	46	0.0	-33.02	376.59	12.41	-20.61
O=C([O-])[C@@]1(C[NH2+]CC2=CC=CC(OC(F)F)=C2)C[C@@H]1C(F)(F)F	REAL300018687948	0	37	0.0	-38.14	321.12	8.01	-30.13
CCOC1=CC=C(C[NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)C=C1OCC	REAL300018687949	0	47	0.0	-38.14	382.97	9.37	-28.77
CC(C)C1CCC([NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)CC1	REAL300018687950	0	45	0.0	-31.05	328.01	9.62	-21.43
O=C([O-])[C@@]1(C[NH2+]CC2=CC=C(Cl)C(C(F)(F)F)=C2)C[C@@H]1C(F)(F)F	REAL300018687951	0	36	0.0	-40.87	332.42	9.74	-31.13
O=C([O-])[C@@]1(C[NH2+]CC2=CC=C(F)C=C2Br)C[C@@H]1C(F)(F)F	REAL300018687952	0	33	0.0	-41.21	304.34	8.77	-32.44
O=C([O-])[C@@]1(C[NH2+]CC2=CC=C3OC(F)(F)OC3=C2)C[C@@H]1C(F)(F)F	REAL300018687953	0	36	0.0	-39.58	320.15	7.43	-32.15
O=C([O-])[C@@]1(C[NH2+]CC2=CC=NC3=CC=CC=C23)C[C@@H]1C(F)(F)F	REAL300018687954	0	38	0.0	-38.62	317.00	8.59	-30.03
O=C([O-])[C@@]1(C[NH2+]CC2=CC=CC(OC(F)(F)F)=C2)C[C@@H]1C(F)(F)F	REAL300018687955	0	37	0.0	-36.58	327.86	8.22	-28.36
CS(=O)(=O)C1=CC=C(C[NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)C=C1	REAL300018687956	0	39	0.0	-44.50	341.21	5.85	-38.65
COC1=CC=CC=C1C1=CC=C(C[NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)C=C1	REAL300018687957	0	47	0.0	-35.66	388.74	11.39	-24.27
CC(CCOCC1=CC=CC=C1)[NH2+]C[C@]1(C(=O)[O-])C[C@@H]1C(F)(F)F	REAL300018687958	0	46	0.0	-31.25	371.53	9.73	-21.52
O=C([O-])[C@@]1(C[NH2+]C2CC(C3=CC=C(Cl)C=C3)C2)C[C@@H]1C(F)(F)F	REAL300018687959	0	40	0.0	-32.69	340.06	10.63	-22.06
O=C([O-])[C@@]1(C[NH2+]CC2=CC=C(C3=CC=C(Cl)C=C3)C=C2)C[C@@H]1C(F)(F)F	REAL300018687960	0	43	0.0	-41.70	373.44	12.05	-29.65
O=C([O-])[C@@]1(C[NH2+]CC2=CC=CC(C3=CC=C(Cl)C=C3)=C2)C[C@@H]1C(F)(F)F	REAL300018687961	0	43	0.0	-35.35	371.47	12.26	-23.09
COC1=CC=C(C[NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)C2=CC=CC=C12	REAL300018687962	0	43	0.0	-40.57	351.92	9.59	-30.98
CCC1=CC=C(C[NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)S1	REAL300018687963	0	36	0.0	-38.77	316.16	8.79	-29.98
CN1C2=CC=CC=C2N=C1C[NH2+]C[C@]1(C(=O)[O-])C[C@@H]1C(F)(F)F	REAL300018687964	0	39	0.0	-39.68	328.94	8.46	-31.22
O=C([O-])[C@@]1(C[NH2+]CC2=CC=C3OCCC3=C2)C[C@@H]1C(F)(F)F	REAL300018687965	0	38	0.0	-35.61	316.40	8.18	-27.43
O=C([O-])[C@@]1(C[NH2+]CC2=CSC(Br)=C2)C[C@@H]1C(F)(F)F	REAL300018687966	0	30	0.0	-39.67	294.18	7.80	-31.87
O=C([O-])[C@@]1(C[NH2+]CC2=CC=CC=C2OCC2=CC=NC=C2)C[C@@H]1C(F)(F)F	REAL300018687967	0	46	0.0	-30.72	385.31	9.91	-20.81
O=C([O-])[C@@]1(C[NH2+]CC2=CC=CC=C2OCC2=CC=CN=C2)C[C@@H]1C(F)(F)F	REAL300018687968	0	46	0.0	-31.07	385.26	9.90	-21.17
O=C([O-])[C@@]1(C[NH2+]CC2=CC=C(N3CCCC3)N=C2)C[C@@H]1C(F)(F)F	REAL300018687969	0	44	0.0	-35.53	354.44	8.24	-27.29
CS(=O)(=O)NC1=CC=CC(C[NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)=C1	REAL300018687970	0	41	0.0	-37.91	357.78	4.95	-32.96
O=C([O-])[C@@]1(C[NH2+]CC2=C3C=CNC3=CC=C2)C[C@@H]1C(F)(F)F	REAL300018687971	0	37	0.0	-37.72	313.71	8.14	-29.58
O=C([O-])[C@@]1(C[NH2+]CC2=CC=C3C=CNC3=C2)C[C@@H]1C(F)(F)F	REAL300018687972	0	37	0.0	-37.43	313.23	8.45	-28.98
CC(CC1=CC=CS1)[NH2+]C[C@]1(C(=O)[O-])C[C@@H]1C(F)(F)F	REAL300018687973	0	36	0.0	-30.55	305.94	8.76	-21.79
O=C([O-])[C@@]1(C[NH2+]CC2=CC=CC3=C2OC(F)(F)O3)C[C@@H]1C(F)(F)F	REAL300018687974	0	36	0.0	-33.64	320.08	7.42	-26.22
CC1=CC(F)=CC=C1C[NH2+]C[C@]1(C(=O)[O-])C[C@@H]1C(F)(F)F	REAL300018687975	0	36	0.0	-34.68	301.72	9.03	-25.65
CC1(C)CCC2=CC(C[NH2+]C[C@]3(C(=O)[O-])C[C@@H]3C(F)(F)F)=CC=C2O1	REAL300018687976	0	47	0.0	-34.51	371.14	10.15	-24.36
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C[C@]1(C(=O)[O-])C[C@@H]1C(F)(F)F	REAL300018687977	0	48	0.0	-29.92	359.82	11.25	-18.67
CN(C)C1=CC=CC=C1C[NH2+]C[C@]1(C(=O)[O-])C[C@@H]1C(F)(F)F	REAL300018687978	0	41	0.0	-33.30	333.64	8.16	-25.14
O=C([O-])[C@@]1(C[NH2+]CC2=CC=CC(C3=CC=CN=C3)=C2)C[C@@H]1C(F)(F)F	REAL300018687979	0	42	0.0	-37.41	349.75	9.97	-27.44
O=C([O-])[C@@]1(C[NH2+]CC2=CC=CC(C3=CC=NC=C3)=C2)C[C@@H]1C(F)(F)F	REAL300018687980	0	42	0.0	-37.50	349.95	9.98	-27.52
C[NH+]1CCN(C2=CC=C(C[NH2+]C[C@]3(C(=O)[O-])C[C@@H]3C(F)(F)F)C=C2)CC1	REAL300018687981	0	51	1.0	-74.29	394.64	9.21	-65.08
CN1CCN(C2=CC=C(C[NH2+]C[C@]3(C(=O)[O-])C[C@@H]3C(F)(F)F)C=C2)CC1	REAL300018687981	1	50	0.0	-39.89	391.74	6.82	-33.07
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]C[C@]1(C(=O)[O-])C[C@@H]1C(F)(F)F	REAL300018687982	0	49	0.0	-32.92	383.68	5.84	-27.08
O=C([O-])[C@@]1(C[NH2+]CC2=CC=C(OC3=CN=CC=N3)C=C2)C[C@@H]1C(F)(F)F	REAL300018687983	0	42	0.0	-38.85	361.85	6.82	-32.03
O=C([O-])[C@@]1(C[NH2+]C2CCN(C3=CN=CC=N3)CC2)C[C@@H]1C(F)(F)F	REAL300018687984	0	43	0.0	-33.73	340.43	6.17	-27.56
O=C([O-])[C@@]1(C[NH2+]C2CCN(CC3=CC=C(Cl)C=C3)CC2)C[C@@H]1C(F)(F)F	REAL300018687985	0	48	0.0	-30.72	389.86	9.34	-21.38
O=C([O-])[C@@]1(C[NH2+]C2CCN(CC3=CC=CC=C3Cl)CC2)C[C@@H]1C(F)(F)F	REAL300018687986	0	48	0.0	-29.19	388.65	9.43	-19.76
O=C([O-])[C@@]1(C[NH2+]C2CCN(CC3=CC=CC=N3)CC2)C[C@@H]1C(F)(F)F	REAL300018687987	0	47	0.0	-31.50	367.19	7.26	-24.24
O=C([O-])[C@@]1(C[NH2+]CC2=CN(C3=CC=C(F)C=C3)N=C2)C[C@@H]1C(F)(F)F	REAL300018687988	0	40	0.0	-40.49	345.76	9.61	-30.88
O=C([O-])[C@@]1(C[NH2+]CC2=CN(C3=CC=C(Cl)C=C3)N=C2)C[C@@H]1C(F)(F)F	REAL300018687989	0	40	0.0	-39.99	356.08	10.06	-29.93
CC(C)(C)N1C=C(C[NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)C=N1	REAL300018687990	0	42	0.0	-34.35	343.30	8.15	-26.20
CN(C1=CC=CC=C1C[NH2+]C[C@]1(C(=O)[O-])C[C@@H]1C(F)(F)F)C1CC[NH+](C)CC1	REAL300018687991	0	57	1.0	-59.99	425.94	11.23	-48.76
O=C([O-])[C@@]1(C[NH2+]CC2=CC=C(OCC(F)(F)F)C=C2)C[C@@H]1C(F)(F)F	REAL300018687992	0	40	0.0	-36.26	351.44	9.02	-27.24
O=C([O-])[C@@]1(C[NH2+]CC2=CC=C(OCC[NH+]3CCCC3)C=C2)C[C@@H]1C(F)(F)F	REAL300018687993	0	53	1.0	-64.86	412.29	11.30	-53.56
O=C([O-])[C@@]1(C[NH2+]CC2=CC(Cl)=CC=C2OC(F)F)C[C@@H]1C(F)(F)F	REAL300018687994	0	37	0.0	-39.86	337.09	8.26	-31.60
O=C([O-])[C@@]1(C[NH2+]CC2=CC=C(C3=CC=CC(Cl)=C3)S2)C[C@@H]1C(F)(F)F	REAL300018687995	0	40	0.0	-41.07	367.08	11.42	-29.65
O=C([O-])[C@@]1(C[NH2+]CC2=CNN=C2C2=CC=C3OCOC3=C2)C[C@@H]1C(F)(F)F	REAL300018687996	0	43	0.0	-41.15	362.57	6.85	-34.30
COC1=CC=CC(C2=NNC=C2C[NH2+]C[C@]2(C(=O)[O-])C[C@@H]2C(F)(F)F)=C1	REAL300018687997	0	44	0.0	-39.24	366.35	7.48	-31.76
O=C([O-])[C@@]1(C[NH2+]CC2=CN=C(N3CCCC3)N=C2)C[C@@H]1C(F)(F)F	REAL300018687998	0	43	0.0	-40.22	349.54	8.21	-32.01
O=C([O-])[C@@]1(C[NH2+]CC2=CC=C(OCC3=CC=NC=C3)C=C2)C[C@@H]1C(F)(F)F	REAL300018687999	0	46	0.0	-37.15	386.66	9.85	-27.30
O=C([O-])[C@@]1(C[NH2+]CC2=CC=CC(OCC3=CC=CC=N3)=C2)C[C@@H]1C(F)(F)F	REAL300018688000	0	46	0.0	-35.83	384.56	9.92	-25.91
O=C([O-])C12CCC(C[NH2+]CC3=CC(Cl)=CC=C3[N+](=O)[O-])(C1)OC2	REAL300018692302	0	40	0.0	-69.22	338.70	8.14	-61.08
CC1(C)CC([NH2+]CC23CCC(C(=O)[O-])(CO2)C3)CC(C)(C)C1	REAL300018692303	0	53	0.0	-67.33	371.98	8.41	-58.92
O=C([O-])C12CCC(C[NH2+]C3CCC4=CC(Br)=CC=C4C3)(C1)OC2	REAL300018692304	0	45	0.0	-75.00	360.56	9.24	-65.76
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692305	0	51	0.0	-72.24	391.13	9.23	-63.01
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(Cl)=C1OC	REAL300018692306	0	46	0.0	-70.91	376.77	6.84	-64.07
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C4=CC=CS4)C=C3)(C1)OC2	REAL300018692307	0	45	0.0	-73.49	369.48	9.69	-63.80
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC=CC=C4S3)(C1)OC2	REAL300018692308	0	41	0.0	-73.59	339.64	8.61	-64.98
CC(C)OC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692309	0	48	0.0	-73.95	371.54	7.92	-66.03
CCCCCCCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692310	0	60	0.0	-73.47	461.10	11.22	-62.25
CC(C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2)CC1=CC=C(C(C)(C)C)C=C1	REAL300018692311	0	59	0.0	-70.29	435.04	11.44	-58.85
O=C([O-])C12CCC(C[NH2+]CC3=C4NC=CC4=CC=C3)(C1)OC2	REAL300018692312	0	42	0.0	-73.56	333.41	7.09	-66.47
O=C([O-])C12CCC(C[NH2+]CC3=CSC([N+](=O)[O-])=C3)(C1)OC2	REAL300018692313	0	37	0.0	-85.28	322.17	6.87	-78.41
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC=C3N3CCOCC3)(C1)OC2	REAL300018692314	0	51	0.0	-67.69	386.57	6.65	-61.04
CC(C)CC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692315	0	50	0.0	-69.41	383.31	9.75	-59.66
CC1=CC=C(C2=CC=CC(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)=C2)C=C1	REAL300018692316	0	51	0.0	-73.16	397.73	11.15	-62.01
COC1=CC=C(Br)C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692317	0	42	0.0	-67.76	347.15	6.95	-60.81
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1[N+](=O)[O-]	REAL300018692318	0	44	0.0	-87.02	357.64	7.80	-79.22
O=C([O-])C12CCC(C[NH2+]CC3=CC(Cl)=CC(Cl)=C3)(C1)OC2	REAL300018692319	0	38	0.0	-77.05	335.72	8.08	-68.97
CC1=CC=CC=C1C1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692320	0	51	0.0	-72.17	398.19	11.15	-61.02
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC(OC(F)F)=C3)(C1)OC2	REAL300018692321	0	42	0.0	-75.17	341.37	6.65	-68.52
O=C([O-])C12CCC(C[NH2+]CC3=CNN=C3C3=CC=C(C(F)(F)F)C=C3)(C1)OC2	REAL300018692322	0	48	0.0	-76.72	396.84	7.91	-68.81
CCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1OCC	REAL300018692323	0	52	0.0	-77.69	404.71	8.10	-69.59
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(Cl)C(C(F)(F)F)=C3)(C1)OC2	REAL300018692324	0	41	0.0	-80.37	354.01	8.48	-71.89
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(F)C=C3Br)(C1)OC2	REAL300018692325	0	38	0.0	-70.12	324.94	7.68	-62.44
O=C([O-])C12CCC(C[NH2+]CC3=CC=C4OC(F)(F)OC4=C3)(C1)OC2	REAL300018692326	0	41	0.0	-83.24	341.65	6.19	-77.05
O=C([O-])C12CCC(C[NH2+]CC3=CC=NC4=CC=CC=C34)(C1)OC2	REAL300018692327	0	43	0.0	-78.57	338.57	7.33	-71.24
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC(OC(F)(F)F)=C3)(C1)OC2	REAL300018692328	0	42	0.0	-75.10	348.12	6.86	-68.24
CS(=O)(=O)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692329	0	44	0.0	-84.33	362.95	4.59	-79.74
COC1=CC=CC=C1C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692330	0	52	0.0	-74.59	410.47	10.13	-64.46
CC(CCOCC1=CC=CC=C1)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692331	0	51	0.0	-68.32	393.10	8.46	-59.86
O=C([O-])C12CCC(C[NH2+]C3CC(C4=CC=C(Cl)C=C4)C3)(C1)OC2	REAL300018692332	0	45	0.0	-73.94	361.44	9.41	-64.53
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C4=CC=C(Cl)C=C4)C=C3)(C1)OC2	REAL300018692333	0	48	0.0	-74.19	393.05	11.00	-63.19
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC(C4=CC=C(Cl)C=C4)=C3)(C1)OC2	REAL300018692334	0	48	0.0	-74.83	393.06	10.99	-63.84
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C4=CC=CC(C(F)(F)F)=C4)O3)(C1)OC2	REAL300018692335	0	48	0.0	-76.68	401.54	9.96	-66.72
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C2=CC=CC=C12	REAL300018692336	0	48	0.0	-75.27	371.58	8.55	-66.72
CN1C2=CC=CC=C2N=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692337	0	44	0.0	-76.20	348.67	7.41	-68.79
O=C([O-])C12CCC(C[NH2+]CC3=CC=C4OCCC4=C3)(C1)OC2	REAL300018692338	0	43	0.0	-76.07	338.15	6.91	-69.16
O=C([O-])C12CCC(C[NH2+]CC3=CSC(Br)=C3)(C1)OC2	REAL300018692339	0	35	0.0	-73.27	313.77	6.74	-66.53
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1OCC1=CC=CN=C1	REAL300018692340	0	55	0.0	-81.20	437.47	8.46	-72.74
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC=C3OCC3=CC=NC=C3)(C1)OC2	REAL300018692341	0	51	0.0	-69.28	406.98	8.64	-60.64
COC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C(C2=CC=CC=C2)C=C1OC	REAL300018692342	0	56	0.0	-69.54	433.59	9.66	-59.88
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC=C3OCC3=CC=CN=C3)(C1)OC2	REAL300018692343	0	51	0.0	-68.25	407.00	8.62	-59.63
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(N4CCCC4)N=C3)(C1)OC2	REAL300018692344	0	49	0.0	-76.51	376.18	6.97	-69.54
CS(=O)(=O)NC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692345	0	46	0.0	-83.95	375.70	3.78	-80.17
O=C([O-])C12CCC(C[NH2+]CC3=C4C=CNC4=CC=C3)(C1)OC2	REAL300018692346	0	42	0.0	-68.73	333.29	7.09	-61.64
O=C([O-])C12CCC(C[NH2+]CC3=CC=C4C=CNC4=C3)(C1)OC2	REAL300018692347	0	42	0.0	-74.54	333.62	7.09	-67.45
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC4=C3OC(F)(F)O4)(C1)OC2	REAL300018692348	0	41	0.0	-74.02	341.82	6.16	-67.86
CC1(C)CCC2=CC(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)=CC=C2O1	REAL300018692349	0	52	0.0	-72.74	392.74	8.89	-63.85
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692350	0	53	0.0	-66.54	381.24	10.02	-56.52
CN(C)C1=CC=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692351	0	46	0.0	-65.34	353.34	7.11	-58.23
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC(C4=CC=CN=C4)=C3)(C1)OC2	REAL300018692352	0	47	0.0	-74.89	371.35	8.71	-66.18
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC(C4=CC=NC=C4)=C3)(C1)OC2	REAL300018692353	0	47	0.0	-78.14	371.67	8.72	-69.42
C[NH+]1CCN(C2=CC=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)C=C2)CC1	REAL300018692354	0	56	1.0	-109.78	414.37	8.15	-101.63
CN1CCN(C2=CC=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)C=C2)CC1	REAL300018692354	1	55	0.0	-72.71	411.47	5.77	-66.94
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692355	0	54	0.0	-71.94	406.47	4.61	-67.33
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(OC4=CN=CC=N4)C=C3)(C1)OC2	REAL300018692356	0	47	0.0	-79.23	383.59	5.56	-73.67
O=C([O-])C12CCC(C[NH2+]C3CCN(C4=CN=CC=N4)CC3)(C1)OC2	REAL300018692357	0	48	0.0	-73.48	362.03	4.89	-68.59
O=C([O-])C12CCC(C[NH2+]C3CCN(CC4=CC=C(Cl)C=C4)CC3)(C1)OC2	REAL300018692358	0	53	0.0	-69.99	411.04	8.14	-61.85
O=C([O-])C12CCC(C[NH2+]C3CCN(CC4=CC=CC=C4Cl)CC3)(C1)OC2	REAL300018692359	0	53	0.0	-67.35	409.62	8.08	-59.27
O=C([O-])C12CCC(C[NH2+]C3CCN(CC4=CC=CC=N4)CC3)(C1)OC2	REAL300018692360	0	52	0.0	-69.46	389.72	5.78	-63.68
O=C([O-])C12CCC(C[NH2+]CC3=CN(C4=CC=C(F)C=C4)N=C3)(C1)OC2	REAL300018692361	0	45	0.0	-79.42	367.50	8.35	-71.07
CC1=NN(C2=CC=C(Cl)C=C2)C(C)=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692362	0	51	0.0	-77.51	416.38	9.69	-67.82
O=C([O-])C12CCC(C[NH2+]CC3=CN(C4=CC=C(Cl)C=C4)N=C3)(C1)OC2	REAL300018692363	0	45	0.0	-78.81	377.82	8.80	-70.01
CC1=NN(C2=CC=C(F)C=C2F)C(C)=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692364	0	51	0.0	-80.00	413.25	9.41	-70.59
CC(C)(C)N1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=N1	REAL300018692365	0	47	0.0	-73.22	365.02	6.89	-66.33
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CC(C)=C1OCC1=CC=CC=N1	REAL300018692366	0	57	0.0	-76.88	450.38	10.27	-66.61
C[NH+]1CCN(C2=CC=CC(Cl)=C2C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)CC1	REAL300018692367	0	56	1.0	-111.83	430.78	9.24	-102.59
CN1CCN(C2=CC=CC(Cl)=C2C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)CC1	REAL300018692367	1	55	0.0	-62.13	427.84	6.88	-55.25
CN(C1=CC=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2)C1CC[NH+](C)CC1	REAL300018692368	0	62	1.0	-113.97	450.49	10.02	-103.95
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(OCC(F)(F)F)C=C3)(C1)OC2	REAL300018692369	0	45	0.0	-77.24	373.18	7.76	-69.48
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(OCC[NH+]4CCCC4)C=C3)(C1)OC2	REAL300018692370	0	58	1.0	-108.99	434.05	10.04	-98.95
O=C([O-])C12CCC(C[NH2+]CC3=CC(Cl)=CC=C3OC(F)F)(C1)OC2	REAL300018692371	0	42	0.0	-73.52	356.88	7.21	-66.31
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C4=CC=CC(Cl)=C4)S3)(C1)OC2	REAL300018692372	0	45	0.0	-73.21	386.70	10.36	-62.85
O=C([O-])C12CCC(C[NH2+]CC3=CNN=C3C3=CC=C4OCOC4=C3)(C1)OC2	REAL300018692373	0	48	0.0	-73.51	384.51	5.56	-67.95
COC1=CC=CC(C2=NNC=C2C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692374	0	49	0.0	-76.00	388.22	6.22	-69.78
COC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CC=C1OCC(F)(F)F	REAL300018692375	0	49	0.0	-81.29	402.43	7.65	-73.64
O=C([O-])C12CCC(C[NH2+]CC3=CN=C(N4CCCC4)N=C3)(C1)OC2	REAL300018692376	0	48	0.0	-78.90	371.14	6.95	-71.95
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(OCC4=CC=NC=C4)C=C3)(C1)OC2	REAL300018692377	0	51	0.0	-76.29	408.27	8.59	-67.70
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC(OCC4=CC=CC=N4)=C3)(C1)OC2	REAL300018692378	0	51	0.0	-74.32	406.15	8.66	-65.66
C[NH+](C)CCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692379	0	54	1.0	-109.55	410.49	8.75	-100.80
CC(C)C1=NN(C)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692380	0	47	0.0	-74.77	367.47	6.71	-68.06
O=C([O-])C12CCC(C[NH2+]CC3=CC(Br)=C4OCCOC4=C3)(C1)OC2	REAL300018692381	0	44	0.0	-78.50	366.90	6.91	-71.59
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(N4C=CC(C(F)(F)F)=N4)C=C3)(C1)OC2	REAL300018692382	0	48	0.0	-82.59	401.78	9.23	-73.36
COCCOC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692383	0	49	0.0	-72.14	387.10	6.57	-65.57
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1Cl	REAL300018692384	0	42	0.0	-76.94	347.79	6.92	-70.02
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC(Br)=CC=C4OC3)(C1)OC2	REAL300018692385	0	44	0.0	-76.90	369.59	8.18	-68.72
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC(Cl)=CC(Cl)=C4OC3)(C1)OC2	REAL300018692386	0	44	0.0	-79.59	381.15	8.62	-70.97
O=C([O-])C12CCC(C[NH2+]CC3=CSC(C4=CC=CC=N4)=N3)(C1)OC2	REAL300018692387	0	43	0.0	-74.98	362.52	5.99	-68.99
O=C([O-])C12CCC(CNCC3=CSC(C4=CC=CC=N4)=N3)(C1)OC2	REAL300018692387	1	42	-1.0	-52.61	360.33	4.68	-47.93
O=C([O-])C12CCC(C[NH2+]CC3=CC4=C(C=C3[N+](=O)[O-])OCCO4)(C1)OC2	REAL300018692388	0	46	0.0	-71.29	366.39	6.79	-64.50
CC(C)N1C2=CC=CC=C2N=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692389	0	50	0.0	-73.91	383.49	8.64	-65.27
COC1=NC=C(Br)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692390	0	41	0.0	-69.60	349.23	4.43	-65.17
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(Br)C=N3)(C1)OC2	REAL300018692391	0	37	0.0	-73.30	318.41	5.85	-67.45
O=C([O-])C12CCC(C[NH2+]CC3=CN=C(N4CCOCC4)S3)(C1)OC2	REAL300018692392	0	47	0.0	-75.43	375.94	4.38	-71.05
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC4=NC=CC=C34)(C1)OC2	REAL300018692393	0	43	0.0	-78.10	338.21	7.31	-70.79
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC(OCC(F)(F)F)=C3)(C1)OC2	REAL300018692394	0	45	0.0	-73.56	373.05	7.76	-65.80
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC4=C3OCCO4)(C1)OC2	REAL300018692395	0	44	0.0	-68.46	345.03	6.28	-62.18
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC4=C3OCCCO4)(C1)OC2	REAL300018692396	0	47	0.0	-70.63	361.95	7.09	-63.54
O=C([O-])C12CCC(C[NH2+]C3CC(C4=CC=CC(Cl)=C4)C3)(C1)OC2	REAL300018692397	0	45	0.0	-72.09	362.40	9.40	-62.69
O=C([O-])C12CCC(C[NH2+]C3CC(C4=CC=CC(Br)=C4)C3)(C1)OC2	REAL300018692398	0	45	0.0	-72.04	366.97	9.50	-62.54
O=C([O-])C12CCC(C[NH2+]C3CC(C4=CC=CC=C4Cl)C3)(C1)OC2	REAL300018692399	0	45	0.0	-70.66	358.47	9.30	-61.36
O=C([O-])C12CCC(C[NH2+]CC3=CN=C(C4=CC=CC=C4)N=C3)(C1)OC2	REAL300018692400	0	46	0.0	-80.06	371.28	8.35	-71.71
O=C([O-])C12CCC(C[NH2+]CC3=CN=C(N4CCOCC4)N=C3)(C1)OC2	REAL300018692401	0	49	0.0	-81.45	380.41	5.44	-76.01
CCCN1C2=CC=CC=C2N=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692402	0	50	0.0	-74.98	387.89	9.13	-65.85
CCCOC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692403	0	48	0.0	-70.68	374.97	8.09	-62.59
C#CCCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692404	0	47	0.0	-74.75	380.89	8.62	-66.13
O=C([O-])C12CCC(C[NH2+]CC3=CC(C4=CC=CC=C4)=CS3)(C1)OC2	REAL300018692405	0	45	0.0	-72.24	368.16	9.65	-62.59
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(F)C(C4=CC=CS4)=C3)(C1)OC2	REAL300018692406	0	45	0.0	-77.25	378.83	9.84	-67.41
CC1=C2C=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)C=NC2=NN1	REAL300018692407	0	43	0.0	-88.45	345.32	5.59	-82.86
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC(OC4CCCC4)=C3)(C1)OC2	REAL300018692408	0	52	0.0	-70.37	396.21	9.27	-61.10
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC=C3N3C=NC=N3)(C1)OC2	REAL300018692409	0	44	0.0	-66.59	346.36	10.19	-56.40
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C2=CC=CN=C2)=N1	REAL300018692410	0	47	0.0	-74.42	376.19	6.44	-67.98
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C2=CC=NC=C2)=N1	REAL300018692411	0	47	0.0	-77.44	376.46	6.46	-70.98
O=C([O-])C12CCC(C[NH2+]CC3=CN=C4C=CC=CN34)(C1)OC2	REAL300018692412	0	41	0.0	-77.28	328.96	7.51	-69.77
CN(C)C1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)S1	REAL300018692413	0	42	0.0	-71.23	344.34	6.08	-65.15
CC(C)OC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692414	0	48	0.0	-70.47	371.40	7.92	-62.55
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C2=CC3=CC=CC=C3O2)=N1	REAL300018692415	0	51	0.0	-68.97	410.99	9.09	-59.88
CC1=CC=C(C2=NC(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)=CS2)C=C1	REAL300018692416	0	47	0.0	-72.00	388.51	8.53	-63.47
CC1=CC=C(C2=NC(CNCC34CCC(C(=O)[O-])(CO3)C4)=CS2)C=C1	REAL300018692416	1	46	-1.0	-48.14	386.48	7.23	-40.91
CC(C)C1=NC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CS1	REAL300018692417	0	43	0.0	-69.85	350.02	6.11	-63.74
CC(C)C1=NC(CNCC23CCC(C(=O)[O-])(CO2)C3)=CS1	REAL300018692417	1	42	-1.0	-46.77	346.84	4.72	-42.05
O=C([O-])C12CCC(C[NH2+]CC3=CSC(C4CC4)=N3)(C1)OC2	REAL300018692418	0	41	0.0	-69.12	338.57	6.30	-62.82
O=C([O-])C12CCC(CNCC3=CSC(C4CC4)=N3)(C1)OC2	REAL300018692418	1	40	-1.0	-47.13	336.68	4.98	-42.15
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC(OCC4=CC=CC=C4F)=C3)(C1)OC2	REAL300018692419	0	52	0.0	-73.40	417.11	10.51	-62.89
O=C([O-])C12CCC(C[NH2+]CC3=CSC(COC4=CC=CC=C4)=N3)(C1)OC2	REAL300018692420	0	48	0.0	-74.02	398.69	7.38	-66.64
O=C([O-])C12CCC(CNCC3=CSC(COC4=CC=CC=C4)=N3)(C1)OC2	REAL300018692420	1	47	-1.0	-49.58	396.50	6.06	-43.52
CC(CCC1=CC=CC(F)=C1)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692421	0	47	0.0	-71.87	365.49	9.25	-62.62
CC1=CC=CC(CCC(C)[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692422	0	50	0.0	-68.55	380.49	9.85	-58.70
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692423	0	50	0.0	-72.53	397.81	10.18	-62.35
CC1=CC=C(CCC(C)[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692424	0	50	0.0	-68.46	380.48	9.85	-58.61
O=C([O-])C12CCC(C[NH2+]C3CCN(CC4=C(F)C=CC=C4Cl)CC3)(C1)OC2	REAL300018692425	0	53	0.0	-67.36	411.71	7.97	-59.39
CC(C1=CC=CC=C1)N1CCC([NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C1	REAL300018692426	0	53	0.0	-69.66	392.90	7.88	-61.78
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C2=CC=C([N+](=O)[O-])C=C2)=N1	REAL300018692427	0	50	0.0	-84.61	409.71	8.88	-75.73
O=C([O-])C12CCC(C[NH2+]C3CC[NH+](CC4CC4)CC3)(C1)OC2	REAL300018692428	0	51	1.0	-130.36	369.33	8.48	-121.88
O=C([O-])C12CCC(C[NH2+]C3CCN(CC4CC4)CC3)(C1)OC2	REAL300018692428	1	50	0.0	-67.26	368.60	6.27	-60.99
CC1=CC=C(OCC2=NC(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)=CS2)C=C1	REAL300018692429	0	51	0.0	-72.68	419.96	8.05	-64.63
CC1=CC=C(OCC2=NC(CNCC34CCC(C(=O)[O-])(CO3)C4)=CS2)C=C1	REAL300018692429	1	50	-1.0	-49.53	417.91	6.73	-42.80
CC(C)=CCOC1=CC=C(CCC(C)[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692430	0	61	0.0	-71.27	462.76	11.43	-59.84
CC(C)(C)C1=NC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CS1	REAL300018692431	0	46	0.0	-69.53	368.96	6.61	-62.92
CC(C)(C)C1=NC(CNCC23CCC(C(=O)[O-])(CO2)C3)=CS1	REAL300018692431	1	45	-1.0	-46.56	366.93	5.30	-41.26
O=C([O-])C12CCC(C[NH2+]CC3=CSC(C4=CSC=C4)=N3)(C1)OC2	REAL300018692432	0	41	0.0	-71.91	358.14	6.79	-65.12
O=C([O-])C12CCC(CNCC3=CSC(C4=CSC=C4)=N3)(C1)OC2	REAL300018692432	1	40	-1.0	-47.41	356.11	5.49	-41.92
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C4=CC=CC(F)=C4)S3)(C1)OC2	REAL300018692433	0	45	0.0	-74.16	376.38	9.92	-64.24
O=C([O-])C12CCC(C[NH2+]C3CCN(C4=CC=C(F)C=C4F)CC3)(C1)OC2	REAL300018692434	0	50	0.0	-72.28	386.43	7.75	-64.53
O=C([O-])C12CCC(C[NH2+]CC3=CC4=NC=CN=C4C=C3)(C1)OC2	REAL300018692435	0	42	0.0	-79.90	338.16	5.49	-74.41
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC=C3OC3CCCC3)(C1)OC2	REAL300018692436	0	52	0.0	-64.37	395.83	9.34	-55.03
O=C([O-])C12CCC(C[NH2+]CC3=CN4C=C(Cl)C=CC4=N3)(C1)OC2	REAL300018692437	0	41	0.0	-74.02	345.95	8.08	-65.94
CC(C)(C)C1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)S1	REAL300018692438	0	46	0.0	-71.37	368.96	6.86	-64.51
CC(C)C[NH+]1CCC([NH2+]CC23CCC(C(=O)[O-])(CO2)C3)CC1	REAL300018692439	0	53	1.0	-128.01	376.60	8.36	-119.65
CC(C)CN1CCC([NH2+]CC23CCC(C(=O)[O-])(CO2)C3)CC1	REAL300018692439	1	52	0.0	-67.41	375.47	6.38	-61.03
COC1=CC=C(OCC2=CC=CC=N2)C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692440	0	55	0.0	-71.18	434.26	7.98	-63.20
CC1=CC=C(C2=CC=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)S2)C=C1	REAL300018692441	0	48	0.0	-71.85	391.36	10.52	-61.33
O=C([O-])C12CCC(C[NH2+]CC3=CC([N+](=O)[O-])=CC=C3OC(F)F)(C1)OC2	REAL300018692442	0	44	0.0	-82.34	368.35	7.36	-74.98
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692443	0	42	0.0	-72.58	364.57	7.50	-65.08
C#CCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692444	0	44	0.0	-76.25	359.40	7.84	-68.41
CCC(CCC1=CC=C(Br)C=C1)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692445	0	50	0.0	-71.69	398.61	10.42	-61.27
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(OC4=CC(F)=CC(F)=C4)C=C3)(C1)OC2	REAL300018692446	0	49	0.0	-74.67	403.64	10.06	-64.61
CCOC1=C(OC)C=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1OC	REAL300018692447	0	53	0.0	-81.85	416.02	7.12	-74.73
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CC(C)(C)[NH+]1CCC([NH2+]CC23CCC(C(=O)[O-])(CO2)C3)CC1	REAL300018692449	0	53	1.0	-124.92	366.85	7.68	-117.24
CC(C)(C)N1CCC([NH2+]CC23CCC(C(=O)[O-])(CO2)C3)CC1	REAL300018692449	1	52	0.0	-66.11	365.24	5.55	-60.56
COCCCOC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692450	0	52	0.0	-72.33	408.65	7.17	-65.16
COC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CC=C1SC	REAL300018692451	0	46	0.0	-77.92	371.17	7.41	-70.51
CCC(C)OC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CC=C1OC	REAL300018692452	0	55	0.0	-77.61	421.54	8.60	-69.01
C=C(C)COC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CC=C1OC	REAL300018692453	0	53	0.0	-78.62	414.84	8.53	-70.09
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1OCCC(C)C	REAL300018692454	0	58	0.0	-77.76	443.42	9.29	-68.47
O=C([O-])C12CCC(C[NH2+]C3CCN(CCN4CCOCC4)CC3)(C1)OC2	REAL300018692455	0	59	0.0	-69.63	422.46	2.99	-66.64
CCOCC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CC=C1OC	REAL300018692456	0	52	0.0	-71.76	405.84	7.28	-64.48
O=C([O-])C12CCC(C[NH2+]CC3=CC(C4=CC=CC=C4)=NN3)(C1)OC2	REAL300018692457	0	45	0.0	-79.42	361.52	7.00	-72.42
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692458	0	47	0.0	-77.07	380.46	8.02	-69.05
CC1=NN(C)C(OCC(F)(F)F)=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692459	0	48	0.0	-73.18	399.67	5.58	-67.60
CCCC(CC1=CC=CC=C1)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692460	0	50	0.0	-64.67	370.07	9.65	-55.02
O=C([O-])C12CCC(C[NH2+]CC3=CN(C4=CC=CC=C4)N=N3)(C1)OC2	REAL300018692461	0	44	0.0	-78.25	355.02	6.90	-71.35
O=C([O-])C12CCC(CNCC3=CN(C4=CC=CC=C4)N=N3)(C1)OC2	REAL300018692461	1	43	-1.0	-52.32	352.97	5.57	-46.75
O=C([O-])C12CCC(C[NH2+]CC3=NC(C4=CC=CC=C4)=CS3)(C1)OC2	REAL300018692462	0	44	0.0	-73.86	365.21	7.86	-66.00
CCN1N=C(C)C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1C	REAL300018692463	0	47	0.0	-74.64	364.93	6.67	-67.97
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692464	0	50	0.0	-73.37	397.81	10.18	-63.19
C=CCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1Cl	REAL300018692465	0	46	0.0	-77.16	382.55	8.42	-68.74
O=C([O-])C12CCC(C[NH2+]CC3=CN=C(C4=CC=CC=C4)S3)(C1)OC2	REAL300018692466	0	44	0.0	-73.72	367.15	8.09	-65.63
COCCC(CC1=CC=CC(F)=C1)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692467	0	51	0.0	-73.13	395.30	8.14	-64.99
CC(C)CCC1CCCC1[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692468	0	53	0.0	-66.98	385.13	9.31	-57.67
COC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C2OC(C)CC2=C1	REAL300018692469	0	50	0.0	-67.38	388.55	6.95	-60.43
CN1N=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C2=CC=CC=C21	REAL300018692470	0	44	0.0	-74.27	352.20	6.98	-67.29
O=C([O-])C12CCC(C[NH2+]CC3=C4C=CC=CC4=NN3)(C1)OC2	REAL300018692471	0	41	0.0	-82.41	329.01	5.69	-76.72
O=C([O-])C12CCC(C[NH2+]CC3=NNC4=CC=CC=C43)(C1)OC2	REAL300018692471	1	41	0.0	-74.39	329.35	5.69	-68.70
CN(C)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1F	REAL300018692472	0	46	0.0	-76.16	363.03	6.61	-69.55
O=C([O-])C12CCC(C[NH2+]CC3=NC=CN3CC(F)(F)F)(C1)OC2	REAL300018692473	0	41	0.0	-75.71	339.68	6.55	-69.16
O=C([O-])C12CCC(CNCC3=NC=CN3CC(F)(F)F)(C1)OC2	REAL300018692473	1	40	-1.0	-51.23	333.64	6.26	-44.97
CC1CCCCC1[NH+]1CCC([NH2+]CC23CCC(C(=O)[O-])(CO2)C3)CC1	REAL300018692474	0	60	1.0	-129.81	406.37	9.78	-120.03
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692475	0	53	0.0	-66.56	401.52	10.61	-55.95
O=C([O-])C12CCC(C[NH2+]CC3=CSC(C4=CC=C5OCOC5=C4)=N3)(C1)OC2	REAL300018692476	0	47	0.0	-75.06	393.01	6.53	-68.53
O=C([O-])C12CCC(CNCC3=CSC(C4=CC=C5OCOC5=C4)=N3)(C1)OC2	REAL300018692476	1	46	-1.0	-48.24	390.96	5.21	-43.03
CC1(C)CC2=CC(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)=CC=C2O1	REAL300018692477	0	49	0.0	-75.56	379.68	8.31	-67.25
O=C([O-])C12CCC(C[NH2+]CC3=COC(C4=CC=CC=C4)=N3)(C1)OC2	REAL300018692478	0	44	0.0	-74.94	358.92	5.50	-69.44
O=C([O-])C12CCC(CNCC3=COC(C4=CC=CC=C4)=N3)(C1)OC2	REAL300018692478	1	43	-1.0	-52.13	355.61	4.11	-48.02
O=C([O-])C12CCC(C[NH2+]CC3=CSC(C4=CC=CS4)=N3)(C1)OC2	REAL300018692479	0	41	0.0	-72.54	358.74	6.89	-65.65
O=C([O-])C12CCC(CNCC3=CSC(C4=CC=CS4)=N3)(C1)OC2	REAL300018692479	1	40	-1.0	-48.29	355.54	5.51	-42.78
CC1=CC=CC(C2=NNC=C2C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692480	0	48	0.0	-71.81	379.88	7.56	-64.25
COC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CC(C(F)(F)F)=C1	REAL300018692481	0	45	0.0	-77.73	370.28	7.38	-70.35
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(Br)C=C3Cl)(C1)OC2	REAL300018692482	0	38	0.0	-70.26	336.25	8.12	-62.14
CC(CSC(C)(C)C)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692483	0	47	0.0	-63.63	357.98	7.82	-55.81
CN(C)C1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)N1C	REAL300018692484	0	46	0.0	-75.22	354.56	6.46	-68.76
O=C([O-])C12CCC(C[NH2+]CC3=NC(C4=CC=CC=C4)=CN3)(C1)OC2	REAL300018692485	0	45	0.0	-77.30	361.04	7.38	-69.92
CC(C)COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692486	0	51	0.0	-73.50	395.21	8.79	-64.71
COCCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692487	0	49	0.0	-75.79	387.24	6.56	-69.23
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692488	0	47	0.0	-64.31	379.91	10.33	-53.98
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(OC(F)F)C(Cl)=C3)(C1)OC2	REAL300018692489	0	42	0.0	-78.66	357.54	7.19	-71.47
O=C([O-])C12CCC(C[NH2+]CC3=CSC(C4=CC=CC([N+](=O)[O-])=C4)=N3)(C1)OC2	REAL300018692490	0	46	0.0	-79.44	395.30	8.52	-70.92
O=C([O-])C12CCC(CNCC3=CSC(C4=CC=CC([N+](=O)[O-])=C4)=N3)(C1)OC2	REAL300018692490	1	45	-1.0	-49.04	393.28	7.22	-41.82
CC1=CC(N(C)C)=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692491	0	49	0.0	-68.33	369.44	8.09	-60.24
O=C([O-])C12CCC(C[NH2+]CC3=CC=C4CCCC4=C3)(C1)OC2	REAL300018692492	0	45	0.0	-71.49	347.77	8.98	-62.51
CC1=CC=CC=C1CC(C)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692493	0	47	0.0	-64.36	352.97	8.83	-55.53
CC1=CC=CC(CC(C)[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692494	0	47	0.0	-67.23	358.46	9.05	-58.18
COC1=CC2=C(C=C1C[NH2+]CC13CCC(C(=O)[O-])(CO1)C3)OCO2	REAL300018692495	0	45	0.0	-72.43	356.41	5.08	-67.35
COC1=CC(Cl)=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1OC	REAL300018692496	0	46	0.0	-72.22	372.66	6.74	-65.48
CC(C)COC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692497	0	51	0.0	-70.45	395.08	8.79	-61.66
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(OCCN4CCOCC4)C=C3)(C1)OC2	REAL300018692498	0	58	0.0	-75.30	442.28	5.93	-69.37
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(F)C4=CC=CC=C34)(C1)OC2	REAL300018692499	0	44	0.0	-78.73	348.78	9.24	-69.49
C=CCOC1=C(Cl)C=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1OC	REAL300018692500	0	50	0.0	-81.55	415.51	8.46	-73.09
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1CN1C=CC=N1	REAL300018692501	0	52	0.0	-79.25	414.35	8.05	-71.20
CC(C)COC1=CC=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692502	0	51	0.0	-65.52	393.79	8.84	-56.68
CC1(C)CC2=CC=CC(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)=C2O1	REAL300018692503	0	49	0.0	-64.90	379.42	8.28	-56.62
O=C([O-])C12CCC(C[NH2+]CC3=C(Cl)C=NC=C3Cl)(C1)OC2	REAL300018692504	0	37	0.0	-66.86	325.71	6.11	-60.75
O=C([O-])C12CCC(CNCC3=C(Cl)C=NC=C3Cl)(C1)OC2	REAL300018692504	1	36	-1.0	-43.95	323.52	4.80	-39.15
O=C([O-])C12CCC(C[NH2+]CC3=NC4=C(CCCC4)S3)(C1)OC2	REAL300018692505	0	44	0.0	-68.02	350.64	6.82	-61.20
O=C([O-])C12CCC(C[NH2+]CC3=CC=NC=C3Br)(C1)OC2	REAL300018692506	0	37	0.0	-72.95	313.11	5.87	-67.08
CC(C)(C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2)N1CCOCC1	REAL300018692507	0	50	0.0	-69.58	355.47	4.06	-65.52
O=C([O-])C12CCC(C[NH2+]CC3=CC(F)=CC(Br)=C3)(C1)OC2	REAL300018692508	0	38	0.0	-77.98	329.76	7.77	-70.21
CC(CC1=CC=C(F)C=C1Cl)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692509	0	44	0.0	-64.80	351.26	9.26	-55.54
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C2=CC=CC=C2)=N1	REAL300018692510	0	48	0.0	-75.42	381.47	8.24	-67.18
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC(N4C=CC=N4)=C3)(C1)OC2	REAL300018692511	0	45	0.0	-76.37	360.67	8.26	-68.11
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C(F)(F)F)C=C3[N+](=O)[O-])(C1)OC2	REAL300018692512	0	43	0.0	-77.03	361.08	8.66	-68.37
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC=NC=C4C=C3)(C1)OC2	REAL300018692513	0	43	0.0	-78.19	343.12	7.55	-70.64
CC1=C(Br)SC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692514	0	38	0.0	-74.55	333.75	7.50	-67.05
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC4=NNC=C43)(C1)OC2	REAL300018692515	0	41	0.0	-81.41	328.24	5.77	-75.64
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC4=CNN=C43)(C1)OC2	REAL300018692516	0	41	0.0	-66.80	328.53	5.75	-61.05
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC(Br)=CC=C4O3)(C1)OC2	REAL300018692517	0	41	0.0	-76.03	351.29	8.21	-67.82
CS(=O)(=O)N1CCC([NH2+]CC23CCC(C(=O)[O-])(CO2)C3)CC1	REAL300018692518	0	46	0.0	-82.71	356.00	2.86	-79.85
COC1=CC(F)=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692519	0	42	0.0	-76.18	337.97	6.46	-69.72
CC(C)(C)C1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=N1	REAL300018692520	0	48	0.0	-77.37	373.74	7.02	-70.35
COC1=CC=CC=C1N1CCC([NH2+]CC23CCC(C(=O)[O-])(CO2)C3)CC1	REAL300018692521	0	54	0.0	-69.73	403.03	6.98	-62.75
CC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(Cl)=C1	REAL300018692522	0	41	0.0	-66.04	336.37	8.17	-57.87
COC1=CC=C(OC(F)F)C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692523	0	46	0.0	-72.32	369.62	5.98	-66.34
O=C([O-])C12CCC(C[NH2+]CC3=C(Cl)C=CC=C3OC(F)F)(C1)OC2	REAL300018692524	0	42	0.0	-67.11	354.02	7.13	-59.98
O=C([O-])C12CCC(C[NH2+]CC3=CC=C([N+](=O)[O-])C(Cl)=C3)(C1)OC2	REAL300018692525	0	40	0.0	-90.14	342.79	8.11	-82.03
O=C([O-])C12CCC(C[NH2+]CCC3=CC=CC(Cl)=C3)(C1)OC2	REAL300018692526	0	41	0.0	-75.44	340.50	8.35	-67.09
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC(OCCCC4=CC=CC=C4)=C3)(C1)OC2	REAL300018692527	0	58	0.0	-72.12	456.38	11.90	-60.22
O=C([O-])C12CCC(C[NH2+]C3CCCC3C3=CC=CC=C3)(C1)OC2	REAL300018692528	0	48	0.0	-67.15	360.28	9.37	-57.78
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CC=C1OC1=CC=CN=C1	REAL300018692529	0	51	0.0	-77.13	407.56	8.94	-68.19
CC(CC1=CC=C(F)C=C1Br)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692530	0	44	0.0	-63.82	354.14	9.40	-54.42
CC1=CC=C(C2=NC=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)S2)C=C1	REAL300018692531	0	47	0.0	-73.63	388.55	8.77	-64.86
O=C([O-])C12CCC(C[NH2+]CC3=CC(Cl)=CC4=CC=CN=C43)(C1)OC2	REAL300018692532	0	43	0.0	-67.06	358.73	8.10	-58.96
O=C([O-])C12CCC(C[NH2+]CC3=C(Cl)C=CC4=CC=CN=C43)(C1)OC2	REAL300018692533	0	43	0.0	-62.05	356.01	8.00	-54.05
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(F)C4=CC=CN=C34)(C1)OC2	REAL300018692534	0	43	0.0	-69.83	347.65	7.63	-62.20
O=C([O-])C12CCC(C[NH2+]CC3=CC(F)=CC4=CC=CN=C43)(C1)OC2	REAL300018692535	0	43	0.0	-68.09	348.41	7.66	-60.43
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(Cl)C4=CC=CN=C34)(C1)OC2	REAL300018692536	0	43	0.0	-69.04	356.48	8.02	-61.02
CS(=O)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692537	0	43	0.0	-83.45	354.47	5.66	-77.79
O=C([O-])C12CCC(C[NH2+]CC3=CC=C([N+](=O)[O-])C=C3Cl)(C1)OC2	REAL300018692538	0	40	0.0	-80.72	343.18	8.18	-72.54
CC(C)CCN1C=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692539	0	51	0.0	-70.54	389.45	9.46	-61.08
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C4=C(F)C=CC=C4F)O3)(C1)OC2	REAL300018692540	0	45	0.0	-75.34	376.99	9.12	-66.22
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)O1	REAL300018692541	0	48	0.0	-76.00	389.37	9.70	-66.30
CCC1=CC=C(C2=CC=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)O2)C=C1	REAL300018692542	0	51	0.0	-74.04	405.39	10.39	-63.65
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(OC(F)F)=C1	REAL300018692543	0	46	0.0	-74.80	369.62	5.99	-68.81
CCN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C2=CC=CC=C2)=N1	REAL300018692544	0	51	0.0	-71.26	402.94	9.07	-62.19
O=C([O-])C12CCC(C[NH2+]CC3=CC=C4CCCCC4=C3)(C1)OC2	REAL300018692545	0	48	0.0	-71.08	364.95	9.56	-61.52
O=C([O-])C12CCC(C[NH2+]C3CCC(C4CCCCC4)CC3)(C1)OC2	REAL300018692546	0	57	0.0	-64.63	392.09	10.26	-54.37
CC1=CC=C(C(C)C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692547	0	47	0.0	-70.38	359.54	9.05	-61.33
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1C(C)(C)C	REAL300018692548	0	54	0.0	-71.95	402.79	9.05	-62.90
CC(C)(C)OC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692549	0	51	0.0	-70.12	382.52	8.21	-61.91
NS(=O)(=O)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692550	0	43	0.0	-85.55	356.43	2.03	-83.52
O=C([O-])C12CCC(C[NH2+]C3CCC4=CC=CC(Cl)=C4C3)(C1)OC2	REAL300018692551	0	45	0.0	-72.00	353.37	9.07	-62.93
CCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C)=C1	REAL300018692552	0	48	0.0	-71.49	368.29	7.92	-63.57
COC1=CC(C)=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692553	0	45	0.0	-65.83	351.81	7.09	-58.74
O=C([O-])C12CCC(C[NH2+]CC3CCC4=CC=CC=C4C3)(C1)OC2	REAL300018692554	0	48	0.0	-74.28	361.70	9.57	-64.71
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692555	0	40	0.0	-75.57	343.86	6.17	-69.40
O=C([O-])C12CCC(C[NH2+]C3CCC(C4=CC=C(F)C=C4)C3)(C1)OC2	REAL300018692556	0	48	0.0	-74.14	367.90	9.49	-64.65
COCC1=CSC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692557	0	42	0.0	-71.84	347.78	5.90	-65.94
CCCC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)S1	REAL300018692558	0	44	0.0	-68.61	357.21	8.53	-60.08
CC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=CC=C1[N+](=O)[O-]	REAL300018692559	0	43	0.0	-82.32	342.42	8.32	-74.00
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CC=C1Br	REAL300018692560	0	41	0.0	-74.49	341.60	8.25	-66.24
COC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CC=C1Cl	REAL300018692561	0	42	0.0	-79.04	347.79	6.92	-72.12
COC1=CC=CC(C)=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692562	0	45	0.0	-63.99	346.41	6.98	-57.01
O=C([O-])C12CCC(C[NH2+]CC3=C4OC=CC4=CC=C3)(C1)OC2	REAL300018692563	0	41	0.0	-69.81	329.59	7.39	-62.42
O=C([O-])C12CCC(C[NH2+]CC3=NN(C4=CC=CC=C4)C=C3)(C1)OC2	REAL300018692564	0	45	0.0	-72.39	361.01	8.19	-64.20
O=C([O-])C12CCC(CNCC3=NN(C4=CC=CC=C4)C=C3)(C1)OC2	REAL300018692564	1	44	-1.0	-52.90	357.84	6.80	-46.10
O=C([O-])C12CCC(C[NH2+]CC3=CN=C(C(F)(F)F)S3)(C1)OC2	REAL300018692565	0	37	0.0	-80.06	328.19	5.48	-74.58
O=C([O-])C12CCC(C[NH2+]CC3=NN4CCCCC4=C3)(C1)OC2	REAL300018692566	0	45	0.0	-70.17	346.85	6.40	-63.77
O=C([O-])C12CCC(CNCC3=NN4CCCCC4=C3)(C1)OC2	REAL300018692566	1	44	-1.0	-48.94	344.66	5.08	-43.86
O=C([O-])C12CCC(C[NH2+]C3CC4=CC=C(Cl)C=C4C3)(C1)OC2	REAL300018692567	0	42	0.0	-75.27	340.63	8.69	-66.58
O=C([O-])C12CCC(C[NH2+]CC3=CC4=C(C=N3)OCCO4)(C1)OC2	REAL300018692568	0	43	0.0	-73.77	341.69	4.44	-69.33
O=C([O-])C12CCC(C[NH2+]CC3=CN=C4C=CC(Cl)=CN34)(C1)OC2	REAL300018692569	0	41	0.0	-76.68	345.68	8.01	-68.67
CC1=CC=CN2C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)=CN=C12	REAL300018692570	0	44	0.0	-76.94	350.40	8.11	-68.83
CN1C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CN=C1Br	REAL300018692571	0	38	0.0	-78.34	322.74	5.96	-72.38
O=C([O-])C12CCC(C[NH2+]CC3=CN(C4=CC=C(F)C=C4)N=N3)(C1)OC2	REAL300018692572	0	44	0.0	-81.55	361.58	6.96	-74.59
O=C([O-])C12CCC(CNCC3=CN(C4=CC=C(F)C=C4)N=N3)(C1)OC2	REAL300018692572	1	43	-1.0	-54.31	358.27	5.57	-48.74
O=C([O-])C12CCC(C[NH2+]CC3=CC(C(F)(F)F)=NN3)(C1)OC2	REAL300018692573	0	38	0.0	-83.93	323.32	4.41	-79.52
O=C([O-])C12CCC(C[NH2+]CC3=CC4=C(F)C=CC=C4N3)(C1)OC2	REAL300018692574	0	42	0.0	-77.34	340.51	7.08	-70.26
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC=C(F)C=C4N3)(C1)OC2	REAL300018692575	0	42	0.0	-78.61	340.41	7.08	-71.53
CCOC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=N1	REAL300018692576	0	44	0.0	-71.63	351.07	4.69	-66.94
CC1=C(Cl)C=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692577	0	41	0.0	-72.39	331.63	8.05	-64.34
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC=NC=C4S3)(C1)OC2	REAL300018692578	0	40	0.0	-78.50	334.38	6.82	-71.68
CC1=CC=CC2=NC=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)N21	REAL300018692579	0	44	0.0	-75.20	339.53	7.90	-67.30
CC(CCC1=NNC2=CC=CC=C21)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692580	0	50	0.0	-74.51	386.17	7.79	-66.72
CC1=CC(Cl)=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692581	0	41	0.0	-73.77	340.19	8.26	-65.51
COCC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692582	0	45	0.0	-73.54	357.32	6.80	-66.74
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC=CC(F)=C4N=C3)(C1)OC2	REAL300018692583	0	43	0.0	-84.36	349.67	7.50	-76.86
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CC2=CC=CN=C12	REAL300018692584	0	46	0.0	-78.32	363.36	8.26	-70.06
CCCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1C	REAL300018692585	0	51	0.0	-72.34	395.05	8.84	-63.50
COC1=C(C)C=NC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1C	REAL300018692586	0	47	0.0	-68.34	364.58	5.87	-62.47
COC1=CC2=CC=CC=C2C=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692587	0	48	0.0	-68.37	376.02	8.69	-59.68
O=C([O-])C12CCC(C[NH2+]C3CCCCC34CCCC4)(C1)OC2	REAL300018692588	0	51	0.0	-64.13	351.53	8.75	-55.38
CS(=O)(=O)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)S1	REAL300018692589	0	41	0.0	-82.33	355.21	3.76	-78.57
O=C([O-])C12CCC(C[NH2+]CC3=C4N=CC(Br)=CN4N=C3)(C1)OC2	REAL300018692590	0	40	0.0	-71.97	345.95	6.63	-65.34
CC(C)(C)C1=CC=C(C2=CC=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)O2)C=C1	REAL300018692591	0	57	0.0	-73.90	438.62	11.27	-62.63
CC1CC([NH2+]CC23CCC(C(=O)[O-])(CO2)C3)CCN1CC1=CC=CC=C1	REAL300018692592	0	56	0.0	-69.30	410.78	8.04	-61.26
CC1CC([NH2+]CC23CCC(C(=O)[O-])(CO2)C3)CC[N@@H+]1CC1=CC=CC=C1	REAL300018692592	1	57	1.0	-134.55	406.65	10.51	-124.04
CC1CC([NH2+]CC23CCC(C(=O)[O-])(CO2)C3)CC[N@H+]1CC1=CC=CC=C1	REAL300018692592	1	57	1.0	-130.46	406.24	10.02	-120.44
CCC(C)CN(C)C1=CC=C(F)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692593	0	58	0.0	-67.76	436.49	9.85	-57.91
CCCCCN(C)C1=CC=C(F)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692594	0	58	0.0	-67.78	444.54	10.19	-57.59
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C(F)F)C=C3)(C1)OC2	REAL300018692595	0	41	0.0	-76.66	336.42	8.00	-68.66
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC(Cl)=CN=C4O3)(C1)OC2	REAL300018692596	0	40	0.0	-79.94	341.53	5.04	-74.90
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC4=C3CCC4)(C1)OC2	REAL300018692597	0	45	0.0	-69.76	346.43	8.90	-60.86
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C([N+](=O)[O-])=N1	REAL300018692598	0	40	0.0	-79.45	330.30	6.44	-73.01
O=C([O-])C12CCC(C[NH2+]CC3=NC(Cl)=CS3)(C1)OC2	REAL300018692599	0	34	0.0	-72.11	303.88	4.63	-67.48
O=C([O-])C12CCC(CNCC3=NC(Cl)=CS3)(C1)OC2	REAL300018692599	1	33	-1.0	-46.37	302.00	3.32	-43.05
O=C([O-])C12CCC(C[NH2+]CC3=CN=C4C=CC(Br)=CN34)(C1)OC2	REAL300018692600	0	41	0.0	-76.71	350.24	8.12	-68.59
O=C([O-])C12CCC(C[NH2+]CC3=NC=CC4=CC=CC=C43)(C1)OC2	REAL300018692601	0	43	0.0	-72.75	339.78	7.38	-65.37
COC1=CC=CC(Cl)=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692602	0	42	0.0	-62.97	344.26	6.86	-56.11
CC1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)N1C1=CC=CC=C1	REAL300018692603	0	48	0.0	-71.06	381.29	9.34	-61.72
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692604	0	56	0.0	-75.27	437.10	11.84	-63.43
CCCN1N=C(C)C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1C	REAL300018692605	0	50	0.0	-73.65	387.45	7.46	-66.19
CCN(CC)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1F	REAL300018692606	0	52	0.0	-75.42	402.59	8.24	-67.18
CCOC1CC([NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C12CCCC2	REAL300018692607	0	52	0.0	-65.57	382.60	8.13	-57.44
COC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C(SC)C=C1OC	REAL300018692608	0	50	0.0	-69.26	396.47	7.20	-62.06
CN(C)C1=CC=C(N2CCC([NH2+]CC34CCC(C(=O)[O-])(CO3)C4)CC2)C=C1	REAL300018692609	0	58	0.0	-71.10	421.07	7.76	-63.34
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692610	0	49	0.0	-70.14	377.89	9.61	-60.53
CCCC(C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2)C1=CC=CC=C1	REAL300018692611	0	50	0.0	-72.88	379.30	9.79	-63.09
CC1CC([NH2+]CC23CCC(C(=O)[O-])(CO2)C3)CC(C2=CC=CC=C2)C1	REAL300018692612	0	54	0.0	-63.46	377.22	11.05	-52.41
CC(C)OC1=CC=C(F)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692613	0	48	0.0	-67.48	376.43	8.04	-59.44
O=C([O-])C12CCC(C[NH2+]CC3=NC4=CC=C(F)C=C4S3)(C1)OC2	REAL300018692614	0	40	0.0	-73.90	340.34	6.59	-67.31
O=C([O-])C12CCC(C[NH2+]CC3=CC(F)=CC=C3OC(F)F)(C1)OC2	REAL300018692615	0	42	0.0	-74.45	346.55	6.77	-67.68
COC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CC2=CC=CC=C21	REAL300018692616	0	48	0.0	-76.41	376.52	8.70	-67.71
CCOC1=CN=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692617	0	44	0.0	-76.32	348.54	5.47	-70.85
CCOC1=CC(F)=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692618	0	45	0.0	-75.89	359.82	7.38	-68.51
COC1=CC=C(C(C)C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692619	0	48	0.0	-74.51	367.75	7.66	-66.85
CN1N=C(C2CC2)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692620	0	45	0.0	-78.62	354.58	6.72	-71.90
O=C([O-])C12CCC(C[NH2+]C3CCC4(CCCCC4)CC3)(C1)OC2	REAL300018692621	0	54	0.0	-67.79	369.63	8.98	-58.81
CC([NH2+]CC12CCC(C(=O)[O-])(CO1)C2)C(C)C1=CC=CC=C1	REAL300018692622	0	47	0.0	-67.66	352.64	8.72	-58.94
O=C([O-])C12CCC(C[NH2+]C3CC4=C(C3)C3=CC=CC=C3N4)(C1)OC2	REAL300018692623	0	46	0.0	-77.23	355.37	8.17	-69.06
CC1CN(CC2=CC=CC=C2)CC1[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692624	0	53	0.0	-69.49	399.35	7.38	-62.11
COC1=CC=CC2=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)C=CC=C12	REAL300018692625	0	48	0.0	-74.08	371.51	8.55	-65.53
O=C([O-])C12CCC(C[NH2+]CC3=CC=NN3CC3CC3)(C1)OC2	REAL300018692626	0	45	0.0	-74.39	351.78	7.12	-67.27
CC(CCC1=CC=CN=C1)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692627	0	46	0.0	-72.42	353.91	7.40	-65.02
CC(C)C1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692628	0	47	0.0	-69.84	362.34	8.99	-60.85
NS(=O)(=O)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)O1	REAL300018692629	0	40	0.0	-84.79	339.67	0.20	-84.59
NS(=O)(=O)C1=CC=C(CNCC23CCC(C(=O)[O-])(CO2)C3)O1	REAL300018692629	1	39	-1.0	-53.93	337.27	-1.12	-55.05
O=C([O-])C12CCC(C[NH2+]C3CC=C(C4=CC=C(F)C=C4)CC3)(C1)OC2	REAL300018692630	0	49	0.0	-73.71	380.56	10.11	-63.60
O=C([O-])C12CCC(C[NH2+]C3CCC4(CCOCC4)CC3)(C1)OC2	REAL300018692631	0	52	0.0	-71.73	361.14	6.61	-65.12
COC1=CN=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1C	REAL300018692632	0	44	0.0	-74.92	341.37	5.17	-69.75
NC1=C(Cl)C=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692633	0	40	0.0	-71.55	327.05	5.66	-65.89
O=C([O-])C12CCC(C[NH2+]CCC3=CC=C(F)C=C3Cl)(C1)OC2	REAL300018692634	0	41	0.0	-74.64	343.78	8.32	-66.32
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CN=CC=C4O3)(C1)OC2	REAL300018692635	0	40	0.0	-78.08	324.73	5.86	-72.22
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C(F)(F)F)S3)(C1)OC2	REAL300018692636	0	38	0.0	-76.64	332.97	7.38	-69.26
CC1=C2C=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)NC2=CC=C1	REAL300018692637	0	45	0.0	-76.63	354.89	7.68	-68.95
O=C([O-])C12CCC(C[NH2+]CC3=CSC(C(F)(F)F)=C3)(C1)OC2	REAL300018692638	0	38	0.0	-77.27	332.74	7.21	-70.06
CCCOC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C)=C1	REAL300018692639	0	51	0.0	-72.45	389.88	8.71	-63.74
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1OC1CC1	REAL300018692640	0	50	0.0	-79.38	392.04	7.93	-71.45
O=C([O-])C12CCC(C[NH2+]C3CCC4(CCCC4)CC3)(C1)OC2	REAL300018692641	0	51	0.0	-68.01	359.07	8.59	-59.42
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C(F)F)N=C3)(C1)OC2	REAL300018692642	0	40	0.0	-80.61	331.67	6.14	-74.47
O=C([O-])C12CCC(C[NH2+]C3CCC4=CC=CC=C4CC3)(C1)OC2	REAL300018692643	0	48	0.0	-70.78	353.04	9.01	-61.77
O=C([O-])C12CCC(C[NH2+]CC3=NC=C(Br)S3)(C1)OC2	REAL300018692644	0	34	0.0	-73.66	308.53	4.97	-68.69
O=C([O-])C12CCC(CNCC3=NC=C(Br)S3)(C1)OC2	REAL300018692644	1	33	-1.0	-45.05	306.71	3.63	-41.42
O=C([O-])C12CCC(C[NH2+]C3CCCC4=CC=CC=C4C3)(C1)OC2	REAL300018692645	0	48	0.0	-68.24	349.87	9.11	-59.13
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C(F)F)=N1	REAL300018692646	0	41	0.0	-75.40	332.27	5.74	-69.66
CC([NH2+]CC12CCC(C(=O)[O-])(CO1)C2)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018692647	0	50	0.0	-66.94	387.69	9.41	-57.53
CCC1(CC)CCC([NH2+]CC23CCC(C(=O)[O-])(CO2)C3)CC1	REAL300018692648	0	53	0.0	-67.14	363.68	8.30	-58.84
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC4=C3CCOC4)(C1)OC2	REAL300018692649	0	46	0.0	-72.02	348.88	7.03	-64.99
O=C([O-])C12CCC(C[NH2+]CC3CC3C3=CC=C(F)C=C3)(C1)OC2	REAL300018692650	0	45	0.0	-73.21	352.44	8.99	-64.22
CC(CC1=COC2=CC=CC=C12)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692651	0	47	0.0	-69.65	363.58	8.73	-60.92
NS(=O)(=O)C1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692652	0	43	0.0	-81.39	356.29	2.02	-79.37
CC1=CC=C2C=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)NC2=C1	REAL300018692653	0	45	0.0	-75.09	355.38	7.67	-67.42
O=C([O-])C12CCC(C[NH2+]CC3=NC=C(C(F)(F)F)S3)(C1)OC2	REAL300018692654	0	37	0.0	-74.18	327.47	5.38	-68.80
O=C([O-])C12CCC(CNCC3=NC=C(C(F)(F)F)S3)(C1)OC2	REAL300018692654	1	36	-1.0	-45.37	324.58	4.00	-41.37
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC(F)=C3OC(F)F)(C1)OC2	REAL300018692655	0	42	0.0	-71.59	346.47	6.78	-64.81
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692656	0	46	0.0	-82.72	361.37	8.72	-74.00
O=C([O-])C12CCC(C[NH2+]C3CCCCC(C4=CC=CC=C4)C3)(C1)OC2	REAL300018692657	0	54	0.0	-70.09	390.19	10.34	-59.75
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC=CN=C4O3)(C1)OC2	REAL300018692658	0	40	0.0	-79.17	324.77	4.55	-74.62
CC1=CC(C2=CC=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)C=C2)=CC(C)=C1	REAL300018692659	0	54	0.0	-74.53	419.28	11.80	-62.73
O=C([O-])C12CCC(C[NH2+]C3CCCC3C3=CC=C(Cl)C=C3)(C1)OC2	REAL300018692660	0	48	0.0	-67.50	371.24	10.25	-57.25
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CC=C1N1C=NC=N1	REAL300018692661	0	47	0.0	-83.04	371.19	10.52	-72.52
CC(C)(C)C1CCCC([NH2+]CC23CCC(C(=O)[O-])(CO2)C3)CC1	REAL300018692662	0	56	0.0	-67.11	382.63	8.98	-58.13
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC(F)=CC=C4O3)(C1)OC2	REAL300018692663	0	41	0.0	-76.89	336.41	7.66	-69.23
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(OCC(F)F)C=C3)(C1)OC2	REAL300018692664	0	45	0.0	-78.48	366.62	7.61	-70.87
O=C([O-])C12CCC(C[NH2+]CC3=CC4=C(C=C3OC(F)F)OCO4)(C1)OC2	REAL300018692665	0	45	0.0	-78.23	366.11	5.37	-72.86
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(Br)=C1	REAL300018692666	0	42	0.0	-68.22	348.02	6.90	-61.32
COCC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692667	0	45	0.0	-72.92	357.32	6.79	-66.13
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692668	0	48	0.0	-79.17	397.19	9.41	-69.76
CN(C)CC1=NC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CS1	REAL300018692669	0	45	0.0	-69.39	363.33	3.56	-65.83
CN(C)CC1=NC(CNCC23CCC(C(=O)[O-])(CO2)C3)=CS1	REAL300018692669	1	44	-1.0	-47.33	360.28	2.17	-45.16
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(SC4=CC=CC=C4)C=C3)(C1)OC2	REAL300018692670	0	49	0.0	-77.68	402.85	11.17	-66.51
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C(OC(F)F)C=C1C	REAL300018692671	0	48	0.0	-69.85	379.09	7.93	-61.92
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692672	0	55	0.0	-72.92	413.84	8.23	-64.69
COC1=CC(C)=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1OC	REAL300018692673	0	49	0.0	-75.27	375.65	6.88	-68.39
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC=C3C3CC3)(C1)OC2	REAL300018692674	0	45	0.0	-68.45	345.15	9.07	-59.38
O=C([O-])C12CCC(C[NH2+]CC3=CC(Cl)=CC(Cl)=C3[N+](=O)[O-])(C1)OC2	REAL300018692675	0	40	0.0	-71.90	361.19	8.97	-62.93
CC1=C(Br)C=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)S1	REAL300018692676	0	38	0.0	-71.00	334.70	7.57	-63.43
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1COC1=CC=CC=C1	REAL300018692677	0	56	0.0	-73.70	440.20	9.79	-63.91
O=C([O-])C12CCC(C[NH2+]CCC3=CC=C(F)C=C3F)(C1)OC2	REAL300018692678	0	41	0.0	-75.36	335.49	7.94	-67.42
CC1=CC(C)=CC(CC[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692679	0	47	0.0	-72.70	366.58	9.17	-63.53
O=C([O-])C12CCC(C[NH2+]CC3=CNN=C3C3=CC=CC(Cl)=C3)(C1)OC2	REAL300018692680	0	45	0.0	-76.89	375.47	7.44	-69.45
O=C([O-])C12CCC(C[NH2+]C3CCCCC3C3=CC=CC=C3Cl)(C1)OC2	REAL300018692681	0	51	0.0	-63.63	389.92	10.27	-53.36
COC1=CC=C(CC(C)[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C)=C1OC	REAL300018692682	0	55	0.0	-73.78	412.23	8.07	-65.71
COC1=CC=C(N2C=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)C=N2)C=C1	REAL300018692683	0	49	0.0	-79.20	390.58	7.58	-71.62
CC(CCC1=CSC=C1)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692684	0	44	0.0	-68.74	349.06	8.12	-60.62
COCCC1=CC=C(OCC(C)[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692685	0	55	0.0	-68.94	423.85	7.79	-61.15
CCC(CC1=CC=C(Br)C=C1)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692686	0	47	0.0	-71.68	376.54	9.65	-62.03
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692687	0	48	0.0	-79.65	392.64	9.58	-70.07
CN(CC1=CC=CS1)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692688	0	53	0.0	-70.19	422.36	10.43	-59.76
O=C([O-])C12CCC(C[NH2+]CC3=C(F)C=NC=C3Br)(C1)OC2	REAL300018692689	0	37	0.0	-67.89	320.75	5.84	-62.05
O=C([O-])C12CCC(CNCC3=C(F)C=NC=C3Br)(C1)OC2	REAL300018692689	1	36	-1.0	-44.66	318.93	4.51	-40.15
O=C([O-])C12CCC(C[NH2+]C3CCCC(C4=CC=C(Cl)C=C4)C3)(C1)OC2	REAL300018692690	0	51	0.0	-71.15	391.35	10.48	-60.67
O=C([O-])C12CCC(C[NH2+]C3CCCC3C3=CC=C(C(F)(F)F)C=C3)(C1)OC2	REAL300018692691	0	51	0.0	-70.34	393.30	10.76	-59.58
O=C([O-])C12CCC(C[NH2+]CC3=CNN=C3C3=CSC=C3)(C1)OC2	REAL300018692692	0	42	0.0	-75.38	349.17	5.93	-69.45
O=C([O-])C12CCC(C[NH2+]CC3=CC(C4=CC=CC=N4)=NN3)(C1)OC2	REAL300018692693	0	44	0.0	-79.09	358.30	5.31	-73.78
CN1N=CC2=CC(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)=CN=C21	REAL300018692694	0	43	0.0	-83.77	346.56	6.20	-77.57
CC(CCC1=CC=C(F)C=C1F)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692695	0	47	0.0	-72.23	370.95	9.30	-62.93
CC(C)SC1=CC=CC(Cl)=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692696	0	48	0.0	-61.19	391.13	9.78	-51.41
CSC1=CC(Br)=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692697	0	42	0.0	-68.51	359.26	8.60	-59.91
C[N@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692698	0	59	1.0	-128.21	418.19	10.86	-117.35
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692698	1	59	1.0	-129.62	421.68	10.99	-118.63
CN(CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692698	1	58	0.0	-70.18	424.04	9.16	-61.02
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692699	0	50	0.0	-74.40	393.97	10.03	-64.37
COCC(CC1CCOCC1)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692700	0	52	0.0	-66.55	380.56	5.40	-61.15
O=C([O-])C12CCC(C[NH2+]C3CCCC3C3=CC=CC=C3Cl)(C1)OC2	REAL300018692701	0	48	0.0	-61.74	365.73	10.18	-51.56
CN1CCN(C2=NC=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)C=N2)CC1	REAL300018692702	0	53	0.0	-79.01	405.49	5.35	-73.66
C[NH+]1CCN(C2=NC=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)C=N2)CC1	REAL300018692702	1	54	1.0	-117.36	408.52	7.71	-109.65
O=C([O-])C12CCC(C[NH2+]C3CC=C(C4=CC=C(Cl)C=C4)CC3)(C1)OC2	REAL300018692703	0	49	0.0	-72.86	390.88	10.56	-62.30
O=C([O-])C12CCC(C[NH2+]CC3=C(C4CC4)N(C4=CC=CC=C4)N=N3)(C1)OC2	REAL300018692704	0	51	0.0	-75.18	401.10	8.55	-66.63
O=C([O-])C12CCC(CNCC3=C(C4CC4)N(C4=CC=CC=C4)N=N3)(C1)OC2	REAL300018692704	1	50	-1.0	-51.15	391.78	7.67	-43.48
CN1C2=CC=C(C(F)(F)F)C=C2N=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692705	0	47	0.0	-78.65	387.48	8.41	-70.24
O=C([O-])C12CCC(C[NH2+]C3CCCC3C3=CC=CC(C(F)(F)F)=C3)(C1)OC2	REAL300018692706	0	51	0.0	-72.09	398.72	10.36	-61.73
CC1CCC2=C(C1)SC(C[NH2+]CC13CCC(C(=O)[O-])(CO1)C3)=N2	REAL300018692707	0	47	0.0	-67.88	371.44	7.43	-60.45
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC=C3N3CCCCC3)(C1)OC2	REAL300018692708	0	53	0.0	-64.49	395.91	9.13	-55.36
O=C([O-])C12CCC(C[NH2+]C3CCC4COCCC4C3)(C1)OC2	REAL300018692709	0	49	0.0	-68.82	350.13	6.45	-62.37
CC1(C)CC2(CC([NH2+]CC34CCC(C(=O)[O-])(CO3)C4)C2)CO1	REAL300018692710	0	49	0.0	-71.72	365.97	6.65	-65.07
O=C([O-])C12CCC(C[NH2+]C3CCOC4=CC=CC=C4C3)(C1)OC2	REAL300018692711	0	46	0.0	-69.76	343.09	7.40	-62.36
O=C([O-])C12CCC(C[NH2+]C3CCCC4=C(C=CS4)C3)(C1)OC2	REAL300018692712	0	45	0.0	-69.32	342.32	8.32	-61.00
CN1C=NC2=CC=CC(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)=C21	REAL300018692713	0	44	0.0	-77.30	340.52	8.30	-69.00
COC1=CC=C(C)C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692714	0	45	0.0	-70.24	346.42	6.98	-63.26
O=C([O-])C12CCC(C[NH2+]CC3=NOC(C4CCC4)=C3)(C1)OC2	REAL300018692715	0	44	0.0	-71.60	345.51	7.26	-64.34
O=C([O-])C12CCC(CNCC3=NOC(C4CCC4)=C3)(C1)OC2	REAL300018692715	1	43	-1.0	-47.47	345.38	6.01	-41.46
CC1(C2=CC(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)=NO2)CC1	REAL300018692716	0	44	0.0	-71.46	349.66	7.23	-64.23
CC1(C2=CC(CNCC34CCC(C(=O)[O-])(CO3)C4)=NO2)CC1	REAL300018692716	1	43	-1.0	-47.06	347.65	5.90	-41.16
CC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C)=C1C	REAL300018692717	0	47	0.0	-68.43	351.67	8.79	-59.64
CC(C)(C)C1=CC=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692718	0	50	0.0	-63.99	355.81	9.39	-54.60
O=C([O-])C12CCC(C[NH2+]CC3=CN=C4CCCCCN34)(C1)OC2	REAL300018692719	0	48	0.0	-76.90	358.13	7.49	-69.41
COC1=CC=C2SC(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)=CC2=C1	REAL300018692720	0	45	0.0	-73.82	369.05	7.90	-65.92
O=C([O-])C12CCC(C[NH2+]CC3=CC(C4=CC=CC=C4)=NO3)(C1)OC2	REAL300018692721	0	44	0.0	-80.84	357.01	8.25	-72.59
CCN1CCC2=CC(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)=CC=C21	REAL300018692722	0	50	0.0	-72.99	374.70	7.20	-65.79
CC1(C)CC2(CO1)CCC([NH2+]CC13CCC(C(=O)[O-])(CO1)C3)CC2	REAL300018692723	0	55	0.0	-69.87	389.52	7.38	-62.49
CSC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1Cl	REAL300018692724	0	42	0.0	-77.31	357.48	8.53	-68.78
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CC=C1C1CC1	REAL300018692725	0	48	0.0	-71.36	369.28	9.68	-61.68
COC1=CC=CC2=C1CCCC([NH2+]CC13CCC(C(=O)[O-])(CO1)C3)C2	REAL300018692726	0	52	0.0	-72.06	381.26	8.51	-63.55
CCOC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CC=N1	REAL300018692727	0	44	0.0	-78.12	351.20	4.71	-73.41
CC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1C1CC1	REAL300018692728	0	48	0.0	-70.21	368.55	9.69	-60.52
CC1=NN(C2=CC=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)C(C)=C2)C=C1	REAL300018692729	0	51	0.0	-79.17	397.37	9.46	-69.71
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C(F)(F)C(F)(F)F)C=C3)(C1)OC2	REAL300018692730	0	44	0.0	-78.71	373.46	8.94	-69.77
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692731	0	48	0.0	-77.27	392.48	9.38	-67.89
CC1=NN(C2=CC=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)C=C2)C=C1Cl	REAL300018692732	0	48	0.0	-78.88	399.03	9.35	-69.53
O=C([O-])C12CCC(C[NH2+]CC3=CN=C(C4CCOCC4)O3)(C1)OC2	REAL300018692733	0	48	0.0	-77.16	374.54	3.53	-73.63
CC1OC2=CC=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)C=C2C1C	REAL300018692734	0	49	0.0	-75.80	375.65	8.17	-67.63
CC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1OC(F)F	REAL300018692735	0	45	0.0	-73.02	361.59	7.39	-65.63
CC(C)C1=CC=C(O)C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692736	0	48	0.0	-70.26	370.01	6.38	-63.88
CC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)NN=C1C(F)(F)F	REAL300018692737	0	41	0.0	-83.69	339.98	5.02	-78.67
O=C([O-])C12CCC(C[NH2+]CC3=NC(C4CC4)=CS3)(C1)OC2	REAL300018692738	0	41	0.0	-70.01	337.89	6.28	-63.73
O=C([O-])C12CCC(CNCC3=NC(C4CC4)=CS3)(C1)OC2	REAL300018692738	1	40	-1.0	-49.41	334.71	4.90	-44.51
O=C([O-])C12CCC(C[NH2+]CC3=CN(CC4CC4)N=N3)(C1)OC2	REAL300018692739	0	44	0.0	-78.37	351.79	5.97	-72.40
O=C([O-])C12CCC(CNCC3=CN(CC4CC4)N=N3)(C1)OC2	REAL300018692739	1	43	-1.0	-52.15	349.77	4.65	-47.50
O=C([O-])C12CCC(C[NH2+]CC3=CC=C4CCOC4=C3)(C1)OC2	REAL300018692740	0	43	0.0	-73.65	338.11	6.91	-66.74
O=C([O-])C12CCC(C[NH2+]CC3=NC4=C(CCCC4)N3)(C1)OC2	REAL300018692741	0	45	0.0	-73.42	345.07	6.14	-67.28
O=C([O-])C12CCC(CNCC3=NC4=C(CCCC4)N3)(C1)OC2	REAL300018692741	1	44	-1.0	-52.34	341.92	4.76	-47.58
O=C([O-])C12CCC(C[NH2+]CC3=CC=C4COCCC4=C3)(C1)OC2	REAL300018692742	0	46	0.0	-72.76	355.83	7.16	-65.60
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC=C3C3CCC3)(C1)OC2	REAL300018692743	0	48	0.0	-70.11	361.46	9.55	-60.56
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C2CCOCC2)=N1	REAL300018692744	0	52	0.0	-77.70	399.90	6.22	-71.48
O=C([O-])C12CCC(C[NH2+]CC3=CN=CC(C4=CC=CN=C4)=C3)(C1)OC2	REAL300018692745	0	46	0.0	-80.34	366.54	6.91	-73.43
O=C([O-])C12CCC(C[NH2+]C3CC(COCC4=CC=CC=C4)C3)(C1)OC2	REAL300018692746	0	52	0.0	-71.20	404.08	9.03	-62.17
CSC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692747	0	42	0.0	-70.96	342.33	8.08	-62.88
CC(C)(C)N1N=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692748	0	47	0.0	-73.45	349.37	6.68	-66.77
O=C([O-])C12CCC(C[NH2+]C3CCC4=CC(Cl)=CC=C4C3)(C1)OC2	REAL300018692749	0	45	0.0	-74.91	356.00	9.13	-65.78
CC(C)C1=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)N(C)N=C1	REAL300018692750	0	47	0.0	-77.49	364.42	6.55	-70.94
O=C([O-])C12CCC(C[NH2+]C3CC(C4=CC=CC=C4Br)C3)(C1)OC2	REAL300018692751	0	45	0.0	-70.59	362.47	9.39	-61.20
CCC([NH2+]CC12CCC(C(=O)[O-])(CO1)C2)C(C)CC1=CC=CC=C1	REAL300018692752	0	53	0.0	-67.51	384.26	9.98	-57.53
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(CC4CC4)S3)(C1)OC2	REAL300018692753	0	45	0.0	-68.88	367.32	9.32	-59.56
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(OC4CC4)C=C3)(C1)OC2	REAL300018692754	0	46	0.0	-75.04	362.80	8.04	-67.00
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(OC(F)(F)F)C=C3F)(C1)OC2	REAL300018692755	0	42	0.0	-72.97	353.81	6.88	-66.09
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC(C(F)(F)C(F)(F)F)=C3)(C1)OC2	REAL300018692756	0	44	0.0	-75.11	373.32	8.95	-66.16
CC1=NC=CN1C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C)=C1	REAL300018692757	0	51	0.0	-80.44	397.31	10.08	-70.36
CC1=C(C)N(C2=CC=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)C=C2)C=N1	REAL300018692758	0	51	0.0	-81.56	399.86	10.68	-70.88
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C4CC4)C(C4CC4)=C3)(C1)OC2	REAL300018692759	0	52	0.0	-70.81	397.07	11.10	-59.71
C[NH+](C)CCC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692760	0	53	1.0	-109.77	403.09	9.82	-99.95
CC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)OC2=CC=C(F)C=C12	REAL300018692761	0	44	0.0	-75.98	355.94	8.27	-67.71
CC(CC1=CC=C(Cl)C=C1F)[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692762	0	44	0.0	-65.98	356.23	9.19	-56.79
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692763	0	48	0.0	-81.13	382.33	8.19	-72.94
CC(C)(C)C1=CN=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692764	0	49	0.0	-73.82	373.52	7.57	-66.25
O=C([O-])C12CCC(C[NH2+]CC3=CC4=C(Br)C=CC=C4S3)(C1)OC2	REAL300018692765	0	41	0.0	-71.53	359.94	9.18	-62.35
O=C([O-])C12CCC(C[NH2+]CC3=NN(CC(F)(F)F)C=C3)(C1)OC2	REAL300018692766	0	41	0.0	-73.84	344.40	6.14	-67.70
O=C([O-])C12CCC(CNCC3=NN(CC(F)(F)F)C=C3)(C1)OC2	REAL300018692766	1	40	-1.0	-54.16	341.25	4.74	-49.42
CN1C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=NC2=C1CCCC2	REAL300018692767	0	48	0.0	-72.28	364.98	7.74	-64.54
CN1C(CNCC23CCC(C(=O)[O-])(CO2)C3)=NC2=C1CCCC2	REAL300018692767	1	47	-1.0	-49.85	362.95	6.43	-43.42
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C(F)(F)F)=N1	REAL300018692768	0	41	0.0	-76.83	338.83	5.86	-70.97
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC=CC=C4C=N3)(C1)OC2	REAL300018692769	0	43	0.0	-71.24	343.41	7.49	-63.75
COC1=NC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CC=C1C	REAL300018692770	0	44	0.0	-72.33	349.41	4.46	-67.87
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC(C(F)F)=C3F)(C1)OC2	REAL300018692771	0	41	0.0	-71.15	337.96	7.94	-63.21
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC4=C3COCC4)(C1)OC2	REAL300018692772	0	46	0.0	-72.96	348.99	7.06	-65.90
CCOC1=CC=C(Cl)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692773	0	45	0.0	-67.79	368.98	7.87	-59.92
O=C([O-])C12CCC(C[NH2+]CC3=CNN=C3C3=CC=CC(F)=C3)(C1)OC2	REAL300018692774	0	45	0.0	-78.16	365.15	6.99	-71.17
O=C([O-])C12CCC(C[NH2+]CC3=CC4=C(CCCC4)O3)(C1)OC2	REAL300018692775	0	45	0.0	-70.17	346.40	7.90	-62.27
CCC(C)N1N=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692776	0	47	0.0	-75.46	363.43	6.85	-68.61
O=C([O-])C12CCC(C[NH2+]CC3=CN(C4CCCCC4)N=C3)(C1)OC2	REAL300018692777	0	51	0.0	-73.23	386.77	8.12	-65.11
COC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=CC=C1C(C)(C)C	REAL300018692778	0	54	0.0	-66.41	395.27	8.79	-57.62
CN1C=C(Br)N=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692779	0	38	0.0	-77.69	323.48	5.92	-71.77
CN1C=C(Br)N=C1CNCC12CCC(C(=O)[O-])(CO1)C2	REAL300018692779	1	37	-1.0	-49.32	321.59	4.61	-44.71
COC1=CC(C)=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=N1	REAL300018692780	0	44	0.0	-75.64	344.42	4.38	-71.26
O=C([O-])C12CCC(C[NH2+]CC3=NC4=CC=CC=C4S3)(C1)OC2	REAL300018692781	0	40	0.0	-70.51	333.78	6.52	-63.99
COC1=CC=CC(C2CC([NH2+]CC34CCC(C(=O)[O-])(CO3)C4)C2)=C1	REAL300018692782	0	49	0.0	-74.02	375.16	8.17	-65.85
CC1=NOC(C2CC([NH2+]CC34CCC(C(=O)[O-])(CO3)C4)C2)=N1	REAL300018692783	0	43	0.0	-78.26	341.01	4.60	-73.66
O=C([O-])C12CCC(C[NH2+]C3CC(C4CCOCC4)C3)(C1)OC2	REAL300018692784	0	49	0.0	-70.54	363.33	6.84	-63.70
CC1=CC(C)=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C)=C1Br	REAL300018692785	0	47	0.0	-72.16	371.71	9.21	-62.95
O=C([O-])C12CCC(C[NH2+]CC=CC3=CC=C4OCOC4=C3)(C1)OC2	REAL300018692786	0	45	0.0	-78.16	359.22	7.02	-71.14
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(CC4CCC4)C=C3)(C1)OC2	REAL300018692787	0	51	0.0	-70.61	393.37	10.59	-60.02
COC(F)(F)C(F)(F)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692788	0	48	0.0	-79.45	398.45	7.84	-71.61
COC1=CC=C(CC(C)[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C)=C1	REAL300018692789	0	51	0.0	-68.09	382.53	8.13	-59.96
CCC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=NN1CC	REAL300018692790	0	47	0.0	-70.61	356.36	6.82	-63.79
CC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C(F)(F)F)=CO1	REAL300018692791	0	41	0.0	-71.39	341.60	6.85	-64.54
CC(F)(F)C1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692792	0	44	0.0	-73.48	355.33	8.59	-64.89
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C4=CSC=C4)N=C3)(C1)OC2	REAL300018692793	0	44	0.0	-77.74	365.19	7.84	-69.90
CN1C=C(C2=NNC=C2C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=N1	REAL300018692794	0	45	0.0	-72.47	362.39	4.77	-67.70
COC1=CC=C(CCC(C)[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C)=C1	REAL300018692795	0	54	0.0	-73.08	404.04	8.93	-64.15
O=C([O-])C12CCC(C[NH2+]C3CC4CCCCCC4C3)(C1)OC2	REAL300018692796	0	51	0.0	-67.71	353.80	8.64	-59.07
CC1CCC([NH2+]CC23CCC(C(=O)[O-])(CO2)C3)CC2=CC=CC=C21	REAL300018692797	0	51	0.0	-70.27	369.54	9.51	-60.76
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C4=CSC=C4)C=C3)(C1)OC2	REAL300018692798	0	45	0.0	-74.02	367.83	9.49	-64.53
CCOC1=CC(CCC(C)[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CC=C1O	REAL300018692799	0	55	0.0	-75.66	421.34	7.21	-68.45
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC4=CC(Cl)=CC=C43)(C1)OC2	REAL300018692800	0	44	0.0	-74.77	359.80	9.71	-65.06
COC1=C(C)C(C)=C(OC)C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1C	REAL300018692801	0	55	0.0	-66.83	414.37	7.70	-59.13
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC=C3OC3CCCCC3)(C1)OC2	REAL300018692802	0	55	0.0	-64.25	411.68	9.90	-54.35
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(OC4=CC=CC(Cl)=C4)C=C3)(C1)OC2	REAL300018692803	0	49	0.0	-75.63	407.55	10.42	-65.21
C=CCC1=CC=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692804	0	45	0.0	-69.92	349.38	8.92	-61.00
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC=C3COC3CCCCC3)(C1)OC2	REAL300018692805	0	58	0.0	-72.90	432.45	10.58	-62.32
COC1=CC=CC(OC2=CC=C(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)C=C2)=C1	REAL300018692806	0	53	0.0	-80.27	420.45	9.22	-71.05
COC1=CC=CC=C1OC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692807	0	53	0.0	-80.77	421.16	9.84	-70.93
COCC1=CC=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692808	0	45	0.0	-71.66	348.55	6.91	-64.75
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC=C3CC3=CC=C(Cl)C=C3)(C1)OC2	REAL300018692809	0	51	0.0	-77.89	411.34	11.78	-66.11
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC(SC(F)(F)F)=C3)(C1)OC2	REAL300018692810	0	42	0.0	-75.78	358.52	8.52	-67.26
O=C([O-])C12CCC(C[NH2+]CC3=CC=C4CCOCC4=C3)(C1)OC2	REAL300018692811	0	46	0.0	-72.84	355.83	7.16	-65.68
CC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)SC2=CC(F)=CC=C12	REAL300018692812	0	44	0.0	-73.97	362.60	9.22	-64.75
O=C([O-])C12CCC(C[NH2+]CC3=CC(C4=CC=NC=C4)=NN3)(C1)OC2	REAL300018692813	0	44	0.0	-82.56	356.74	5.24	-77.32
COC1=CC=C(F)C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1OC	REAL300018692814	0	46	0.0	-65.26	366.47	6.35	-58.91
COC1=CC=C(F)C(CNCC23CCC(C(=O)[O-])(CO2)C3)=C1OC	REAL300018692814	1	45	-1.0	-47.94	364.37	5.03	-42.91
CCN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C2CC2)=N1	REAL300018692815	0	48	0.0	-73.66	378.50	7.91	-65.75
COC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1OCCO	REAL300018692816	0	50	0.0	-80.66	394.23	4.10	-76.56
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C2=CC=NN2C)=N1	REAL300018692817	0	48	0.0	-73.55	387.64	5.96	-67.59
CC(C)(C)C1=NOC=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692818	0	46	0.0	-80.57	349.85	6.81	-73.76
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CN=CC=C4C=C3)(C1)OC2	REAL300018692819	0	43	0.0	-78.55	343.12	7.55	-71.00
COC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CC=C1OCC1CCCO1	REAL300018692820	0	57	0.0	-80.98	439.94	7.69	-73.29
CC1=CC2=CC=CC(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)=C2O1	REAL300018692821	0	44	0.0	-69.18	351.49	8.21	-60.97
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC(F)=C3C(F)(F)F)(C1)OC2	REAL300018692822	0	41	0.0	-75.89	335.90	8.16	-67.73
O=C([O-])C12CCC(C[NH2+]CC3=C(F)C=CC=C3OCC(F)(F)F)(C1)OC2	REAL300018692823	0	45	0.0	-66.68	376.95	7.86	-58.82
O=C([O-])C12CCC(C[NH2+]CC3=CON=C3C3CCC3)(C1)OC2	REAL300018692824	0	44	0.0	-78.78	346.75	7.17	-71.61
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C(F)(F)F)C=C3F)(C1)OC2	REAL300018692825	0	41	0.0	-75.01	346.55	8.10	-66.91
CC(C)OC1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1F	REAL300018692826	0	48	0.0	-78.65	377.78	7.99	-70.66
CC1=NN(C2CCCC2)C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1	REAL300018692827	0	51	0.0	-77.60	390.35	8.15	-69.45
O=C([O-])C12CCC(C[NH2+]CC3=CC=NN3CC(F)F)(C1)OC2	REAL300018692828	0	41	0.0	-81.74	333.02	5.87	-75.87
O=C([O-])C12CCC(C[NH2+]CC3=CC4=C[NH+]=CC=C4N3)(C1)OC2	REAL300018692829	0	42	1.0	-118.00	332.17	5.73	-112.27
O=C([O-])C12CCC(C[NH2+]CC3=CN(C4=CC=CC(F)=C4)N=C3)(C1)OC2	REAL300018692830	0	45	0.0	-77.93	367.50	8.35	-69.58
O=C([O-])C12CCC(C[NH2+]CC3=NN(C4CCC4)C=C3)(C1)OC2	REAL300018692831	0	45	0.0	-69.14	348.23	6.65	-62.49
O=C([O-])C12CCC(CNCC3=NN(C4CCC4)C=C3)(C1)OC2	REAL300018692831	1	44	-1.0	-48.33	346.18	5.32	-43.01
O=C([O-])C12CCC(C[NH2+]CC3=NN(CC(F)F)C=C3)(C1)OC2	REAL300018692832	0	41	0.0	-73.09	338.37	5.97	-67.12
O=C([O-])C12CCC(CNCC3=NN(CC(F)F)C=C3)(C1)OC2	REAL300018692832	1	40	-1.0	-51.10	336.37	4.54	-46.56
O=C([O-])C12CCC(C[NH2+]CC3=NN(C4CC4(F)F)C=C3)(C1)OC2	REAL300018692833	0	42	0.0	-74.42	348.03	6.51	-67.91
O=C([O-])C12CCC(CNCC3=NN(C4CC4(F)F)C=C3)(C1)OC2	REAL300018692833	1	41	-1.0	-56.29	344.88	5.11	-51.18
O=C([O-])C12CCC(C[NH2+]CC3=CC(Br)=CC4=CC=CN=C43)(C1)OC2	REAL300018692834	0	43	0.0	-66.79	363.28	8.19	-58.60
O=C([O-])C12CCC(C[NH2+]CC3=NN(C4CCCC4)C=C3)(C1)OC2	REAL300018692835	0	48	0.0	-68.53	367.90	7.43	-61.10
O=C([O-])C12CCC(CNCC3=NN(C4CCCC4)C=C3)(C1)OC2	REAL300018692835	1	47	-1.0	-50.77	364.76	6.03	-44.74
O=C([O-])C12CCC(C[NH2+]CC3=C4OC=CC4=C(F)C=C3)(C1)OC2	REAL300018692836	0	41	0.0	-75.38	336.02	7.46	-67.92
O=C([O-])C12CCC(C[NH2+]CC3=C4OC=CC4=CC(Cl)=C3)(C1)OC2	REAL300018692837	0	41	0.0	-70.62	346.19	7.90	-62.72
COC1=CC=CC(CN2CCC([NH2+]CC34CCC(C(=O)[O-])(CO3)C4)CC2)=C1	REAL300018692838	0	57	0.0	-70.04	423.04	6.74	-63.30
COC1=CC=C2SC(C[NH2+]CC34CCC(C(=O)[O-])(CO3)C4)=NC2=C1	REAL300018692839	0	44	0.0	-72.65	363.31	5.80	-66.85
O=C([O-])C12CCC(C[NH2+]CC3=CN=C4C=C(Br)C=CN34)(C1)OC2	REAL300018692840	0	41	0.0	-80.09	350.28	8.13	-71.96
CC1=CC(Br)=CC(C)=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692841	0	44	0.0	-73.86	356.71	8.73	-65.13
CN1N=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1C1=CC=CO1	REAL300018692842	0	45	0.0	-73.33	363.74	6.39	-66.94
CN1N=C(CNCC23CCC(C(=O)[O-])(CO2)C3)C=C1C1=CC=CO1	REAL300018692842	1	44	-1.0	-50.75	360.70	5.00	-45.75
O=C([O-])C12CCC(C[NH2+]CC3=C(Cl)C=CC4=C3OCO4)(C1)OC2	REAL300018692843	0	41	0.0	-65.95	342.33	6.13	-59.82
O=C([O-])C12CCC(CNCC3=C(Cl)C=CC4=C3OCO4)(C1)OC2	REAL300018692843	1	40	-1.0	-49.04	339.14	4.75	-44.29
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C4CCCCC4)C=C3)(C1)OC2	REAL300018692844	0	54	0.0	-70.71	404.11	10.88	-59.83
CC1=NN(C2CCC2)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692845	0	48	0.0	-74.72	369.79	7.46	-67.26
COC1=CC=CC=C1C=CC[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692846	0	46	0.0	-71.04	361.53	7.72	-63.32
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C4=CC=CC=N4)N=C3)(C1)OC2	REAL300018692847	0	46	0.0	-80.04	371.44	7.41	-72.63
CN1N=C(C2=CC=CO2)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692848	0	45	0.0	-81.86	365.56	6.32	-75.54
CC(C)(C)N1CCCC([NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C1	REAL300018692849	0	52	0.0	-66.69	365.06	5.59	-61.10
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(CC4=CC=CC=C4)C=C3)(C1)OC2	REAL300018692850	0	51	0.0	-71.04	404.91	11.53	-59.51
O=C([O-])C12CCC(C[NH2+]C3CC(C4=CC=C(OC(F)(F)F)C=C4)C3)(C1)OC2	REAL300018692851	0	49	0.0	-74.73	390.70	8.68	-66.05
O=C([O-])C12CCC(C[NH2+]CC3=CC(C4=CC=CC=C4)=CC=N3)(C1)OC2	REAL300018692852	0	47	0.0	-71.68	371.71	8.67	-63.01
CC(C)(C)C1=NN(C(C)(C)C)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692853	0	59	0.0	-69.34	432.23	9.25	-60.09
CC1=CC=C(C2CCC([NH2+]CC34CCC(C(=O)[O-])(CO3)C4)CC2)C=C1	REAL300018692854	0	54	0.0	-70.10	399.66	10.55	-59.55
COC1=CC(C)=CC(OC)=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692855	0	49	0.0	-62.02	379.97	6.44	-55.58
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(OC(F)(F)F)C(Cl)=C3)(C1)OC2	REAL300018692856	0	42	0.0	-79.94	364.28	7.41	-72.53
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC(C4CC(F)(F)C4(F)F)=C3)(C1)OC2	REAL300018692857	0	48	0.0	-76.59	390.70	9.89	-66.70
O=C([O-])C12CCC(C[NH2+]CC3=CC=C4SC=CC4=C3)(C1)OC2	REAL300018692858	0	41	0.0	-75.28	339.04	8.44	-66.84
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(C4=CC=NC=C4)C=C3)(C1)OC2	REAL300018692859	0	47	0.0	-77.69	371.67	8.73	-68.96
CC1=CC=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1C(F)(F)F	REAL300018692860	0	44	0.0	-63.22	344.61	8.54	-54.68
O=C([O-])C12CCC(C[NH2+]CC3=CC4=NNC=C4C=C3)(C1)OC2	REAL300018692861	0	41	0.0	-75.00	328.37	5.78	-69.22
CCC(C)C1=CC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=C1	REAL300018692862	0	50	0.0	-69.55	380.79	9.66	-59.89
O=C([O-])C12CCC(C[NH2+]C3CCC4(C3)CCOCC4)(C1)OC2	REAL300018692863	0	49	0.0	-71.38	352.33	6.36	-65.02
CN1C(CC2=CC=CC=C2)=CN=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692864	0	51	0.0	-72.78	403.67	9.68	-63.10
CN1C(CC2=CC=CC=C2)=CN=C1CNCC12CCC(C(=O)[O-])(CO1)C2	REAL300018692864	1	50	-1.0	-50.51	399.70	8.28	-42.23
O=C([O-])C12CCC(C[NH2+]CC3=CC=CC4=C3CCCC4)(C1)OC2	REAL300018692865	0	48	0.0	-70.78	357.39	9.45	-61.33
CC(=CC1=CC(F)=CC(F)=C1)C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692866	0	45	0.0	-76.27	362.61	8.97	-67.30
COC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=CC(Br)=C1F	REAL300018692867	0	42	0.0	-75.09	359.49	7.20	-67.89
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(N4C=CN=N4)C=C3)(C1)OC2	REAL300018692868	0	44	0.0	-84.46	354.49	6.98	-77.48
CC1=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C=CC2=CC=CC=C21	REAL300018692869	0	47	0.0	-72.33	359.57	9.75	-62.58
CC(C)C1=NN(C(C)(C)C)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692870	0	56	0.0	-73.81	427.24	8.74	-65.07
O=C([O-])C12CCC(C[NH2+]CC3=CC4=CC=CC=C4C(Br)=C3)(C1)OC2	REAL300018692871	0	44	0.0	-76.92	366.66	9.85	-67.07
COC1=C2C=CNC2=CC=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692872	0	46	0.0	-67.83	363.90	6.56	-61.27
O=C([O-])C12CCC(C[NH2+]CC3=CC=C(N4CCC(O)C4)C=C3)(C1)OC2	REAL300018692873	0	51	0.0	-74.59	391.27	4.20	-70.39
CCCN1N=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=C1C	REAL300018692874	0	47	0.0	-72.84	364.96	6.97	-65.87
CC1=CC(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)=CN=C1N1C=CC=N1	REAL300018692875	0	47	0.0	-81.54	374.25	8.40	-73.14
O=C([O-])C12CCC(C[NH2+]C3CCC3CC3=CC=CC=C3)(C1)OC2	REAL300018692876	0	48	0.0	-70.21	365.89	9.96	-60.25
CCCN1N=C(C)C=C1C[NH2+]CC12CCC(C(=O)[O-])(CO1)C2	REAL300018692877	0	47	0.0	-74.76	363.27	6.92	-67.84
CN1C=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)C(C2CCC2)=N1	REAL300018692878	0	48	0.0	-75.28	373.45	7.49	-67.79
CC(C)(C)C1=NC=C(C[NH2+]CC23CCC(C(=O)[O-])(CO2)C3)O1	REAL300018692879	0	46	0.0	-74.16	361.24	4.59	-69.57
O=C([O-])C12COC(C[NH2+]CC3=CN(C4=CC=C(F)C(Cl)=C4)N=N3)(C1)CCC2	REAL300018692880	0	47	0.0	-73.53	386.62	8.12	-65.41
O=C([O-])C12COC(CNCC3=CN(C4=CC=C(F)C(Cl)=C4)N=N3)(C1)CCC2	REAL300018692880	1	46	-1.0	-49.42	384.03	6.68	-42.74
CSC1=CC=CC=C1CC(C)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692881	0	51	0.0	-61.23	382.72	9.92	-51.31
O=C([O-])C12COC(C[NH2+]CC3=CC(Cl)=CC4=C3OCC4)(C1)CCC2	REAL300018692882	0	46	0.0	-67.03	363.37	7.99	-59.04
CC(C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2)CC1=CC=CC=C1	REAL300018692883	0	50	0.0	-69.56	367.87	9.78	-59.78
COC1=CC=C(OC2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)C=C2)C=C1	REAL300018692884	0	56	0.0	-76.10	428.85	9.85	-66.25
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C(C2CCCCC2)=N1	REAL300018692885	0	57	0.0	-72.59	417.83	9.22	-63.37
O=C([O-])C12COC(C[NH2+]CC3=CN(CC4=CC=CN=C4)N=N3)(C1)CCC2	REAL300018692886	0	49	0.0	-74.79	384.13	6.29	-68.50
O=C([O-])C12COC(CNCC3=CN(CC4=CC=CN=C4)N=N3)(C1)CCC2	REAL300018692886	1	48	-1.0	-53.07	381.54	4.87	-48.20
CCC1CCCC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C1	REAL300018692887	0	53	0.0	-67.10	364.05	8.99	-58.11
CC(C)C1=CN=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)S1	REAL300018692888	0	46	0.0	-67.39	359.26	7.03	-60.36
CC(C)C1=CN=C(CNCC23CC(C(=O)[O-])(CO2)CCC3)S1	REAL300018692888	1	45	-1.0	-46.74	358.70	5.91	-40.83
CC1CC(C)(C)CCC1[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692889	0	53	0.0	-63.34	357.62	8.72	-54.62
O=C([O-])C12COC(C[NH2+]CC3=CC=C(OCC(F)(F)F)C(F)=C3)(C1)CCC2	REAL300018692890	0	48	0.0	-79.52	387.55	8.47	-71.05
O=C([O-])C12COC(C[NH2+]CC=CC3=CC=C(F)C=C3F)(C1)CCC2	REAL300018692891	0	45	0.0	-75.59	354.10	9.14	-66.45
O=C([O-])C12COC(C[NH2+]C3CCC4=CC=CC=C4C3)(C1)CCC2	REAL300018692892	0	48	0.0	-70.00	348.29	9.23	-60.77
CCCCCC(CCCCC)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692893	0	61	0.0	-64.75	433.95	11.36	-53.39
COC1=CC=C2CCC([NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)CC2=C1	REAL300018692894	0	52	0.0	-70.98	377.97	8.56	-62.42
O=C([O-])C12COC(C[NH2+]C(CCC3=CC=CC=C3)CC3=CC=CC=C3)(C1)CCC2	REAL300018692895	0	60	0.0	-72.00	445.82	13.45	-58.55
CCC(CC1=CC=CS1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692896	0	47	0.0	-66.24	354.36	8.78	-57.46
CCC(CC1=CC=C(C)C=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692897	0	53	0.0	-65.57	385.63	10.37	-55.20
CCCC(CCC1=CC=CC=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692898	0	56	0.0	-67.70	407.87	11.25	-56.45
O=C([O-])C12COC(C[NH2+]CC3=C(Br)C=CS3)(C1)CCC2	REAL300018692899	0	38	0.0	-63.22	320.67	7.31	-55.91
O=C([O-])C12COC(C[NH2+]CC3=CC(Br)=CC4=C3OCC4)(C1)CCC2	REAL300018692900	0	46	0.0	-66.99	367.93	8.09	-58.90
CC(CCC1=CC=C2OCOC2=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692901	0	53	0.0	-72.51	394.17	8.52	-63.99
CC(CCC1=CC=C(O)C=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692902	0	51	0.0	-69.70	379.11	7.00	-62.70
COC1=CC=C(CC(C)[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1OC	REAL300018692903	0	55	0.0	-72.64	404.73	8.26	-64.38
CC(CCC1=CC=C(OC(F)F)C=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692904	0	54	0.0	-71.51	407.34	9.43	-62.08
COC1=CC=C(CCC(C)[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018692905	0	54	0.0	-69.25	397.59	9.15	-60.10
CC(CCC1=CC=CO1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692906	0	47	0.0	-68.56	348.83	7.96	-60.60
CC(CC1=CC=C(F)C=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692907	0	47	0.0	-66.65	352.33	9.12	-57.53
CC(CCN1C=CC=N1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692908	0	47	0.0	-71.71	349.10	7.04	-64.67
CC(CC1=CC=C(Cl)C=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692909	0	47	0.0	-65.66	362.65	9.57	-56.09
CC(CCC1=CC=C(F)C=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692910	0	50	0.0	-70.73	374.49	9.92	-60.81
CC=CCOC1=CC=C(CCC(C)[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018692911	0	61	0.0	-69.18	454.05	11.52	-57.66
CC(CC1CCOCC1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692912	0	51	0.0	-67.51	358.12	6.83	-60.68
CC(CCC1CCCCC1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692913	0	56	0.0	-64.59	388.86	10.02	-54.57
CC(CCC1=CC=CC=C1F)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692914	0	50	0.0	-66.12	373.67	9.87	-56.25
O=C([O-])C12COC(C[NH2+]C3CCCC3CC3=CC=CC=C3)(C1)CCC2	REAL300018692915	0	54	0.0	-67.07	393.48	10.83	-56.24
CC1=CC=C(C2CCCC2[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018692916	0	54	0.0	-61.87	382.43	11.05	-50.82
CC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692917	0	50	0.0	-68.39	384.65	10.05	-58.34
CC(C)C1=CC=C(CC[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018692918	0	53	0.0	-69.72	392.88	10.44	-59.28
O=C([O-])C12COC(C[NH2+]C3CCC(C(F)(F)F)CC3)(C1)CCC2	REAL300018692919	0	47	0.0	-71.93	346.67	8.00	-63.93
CC1CC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CN(CC2=CC=CC=C2)C1	REAL300018692920	0	59	0.0	-66.89	419.44	9.19	-57.70
CC1=CN2C=C(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)N=C2C=C1	REAL300018692921	0	47	0.0	-71.01	359.35	8.84	-62.17
O=C([O-])C12COC(C[NH2+]CC3=CN=C(C4=CC=C(Cl)C=C4)S3)(C1)CCC2	REAL300018692922	0	47	0.0	-72.50	392.63	9.18	-63.32
O=C([O-])C12COC(C[NH2+]CC3=C(F)C=CC=C3OC(F)(F)F)(C1)CCC2	REAL300018692923	0	45	0.0	-63.07	361.11	7.61	-55.46
O=C([O-])C12COC(CNCC3=C(F)C=CC=C3OC(F)(F)F)(C1)CCC2	REAL300018692923	1	44	-1.0	-46.18	360.11	6.42	-39.76
O=C([O-])C12COC(C[NH2+]CC3=CC=C4OC=CC4=C3)(C1)CCC2	REAL300018692924	0	44	0.0	-73.51	338.52	8.05	-65.46
CN(C)CC1=CN=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)S1	REAL300018692925	0	48	0.0	-68.32	372.68	4.50	-63.82
C[NH+](C)CC1=CN=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)S1	REAL300018692925	1	49	1.0	-114.29	375.09	6.99	-107.30
COCC1=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=NO1	REAL300018692926	0	44	0.0	-68.68	341.72	4.93	-63.75
COCC1=CC(CNCC23CC(C(=O)[O-])(CO2)CCC3)=NO1	REAL300018692926	1	43	-1.0	-47.70	340.73	3.76	-43.94
O=C([O-])C12COC(C[NH2+]CCC3=CC=C(Cl)C=C3)(C1)CCC2	REAL300018692927	0	44	0.0	-73.72	349.38	9.03	-64.69
CC(C)N1C=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)N=N1	REAL300018692928	0	46	0.0	-69.03	347.94	5.52	-63.51
CC(C)N1C=C(CNCC23CC(C(=O)[O-])(CO2)CCC3)N=N1	REAL300018692928	1	45	-1.0	-52.28	346.47	4.47	-47.81
CN(C)CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=NO1	REAL300018692929	0	48	0.0	-66.80	364.31	4.74	-62.06
CC1=CC=CC=C1N1C=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)N=N1	REAL300018692930	0	50	0.0	-75.65	384.44	8.43	-67.22
CC1=CC=CC=C1N1C=C(CNCC23CC(C(=O)[O-])(CO2)CCC3)N=N1	REAL300018692930	1	49	-1.0	-52.53	383.45	7.32	-45.21
CN(C)C1=NC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692931	0	48	0.0	-66.50	361.41	6.70	-59.80
CCOC1CC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C1SC	REAL300018692932	0	49	0.0	-68.49	375.28	7.12	-61.37
COCCOCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018692933	0	55	0.0	-72.65	421.21	7.67	-64.98
CN(C)C1=CC(Cl)=CC(Cl)=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692934	0	49	0.0	-62.72	395.12	8.62	-54.10
O=C([O-])C12COC(C[NH2+]C3CCN(C4=CC=[NH+]C=C4)CC3)(C1)CCC2	REAL300018692935	0	53	1.0	-107.84	376.97	6.74	-101.10
O=C([O-])C12COC(C[NH2+]CC3=CC=C(C4CCCC4)C=C3)(C1)CCC2	REAL300018692936	0	54	0.0	-68.18	394.84	10.92	-57.26
COC1=CC=C(F)C=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692937	0	45	0.0	-66.95	345.69	7.15	-59.80
CC1(C2=CC=CC=C2)CC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C1	REAL300018692938	0	51	0.0	-68.33	370.62	9.79	-58.54
O=C([O-])C12COC(C[NH2+]CC3=CN(CC(F)F)N=C3)(C1)CCC2	REAL300018692939	0	44	0.0	-73.47	348.48	6.69	-66.78
CN1N=CC=C1C1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692940	0	51	0.0	-64.17	383.35	8.50	-55.67
O=C([O-])C12COC(C[NH2+]CC3=CC=C(C4CCC4)C=C3)(C1)CCC2	REAL300018692941	0	51	0.0	-68.33	376.43	10.30	-58.03
O=C([O-])C12COC(C[NH2+]CC3=C(Cl)C=CC=C3N3CCOCC3)(C1)CCC2	REAL300018692942	0	54	0.0	-61.04	411.39	7.67	-53.37
CC1CN(C2=CC=CC=C2C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CCO1	REAL300018692943	0	57	0.0	-67.16	418.09	8.04	-59.12
CS(=O)(=O)CC1CCC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CC1	REAL300018692944	0	53	0.0	-75.38	388.45	5.37	-70.01
COCC1CCC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CC1	REAL300018692945	0	51	0.0	-66.92	363.34	6.81	-60.11
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)N2C(C3CC3)=CSC2=N1	REAL300018692946	0	51	0.0	-71.26	393.85	9.76	-61.50
O=C([O-])C12COC(C[NH2+]CC3=CC=C4CCCC4=N3)(C1)CCC2	REAL300018692947	0	47	0.0	-65.13	351.60	7.77	-57.36
CC1=CC=CC=C1C1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692948	0	54	0.0	-65.54	399.24	11.48	-54.06
O=C([O-])C12COC(C[NH2+]CC3=CC=NN3C3CCCC3)(C1)CCC2	REAL300018692949	0	51	0.0	-74.05	377.16	8.17	-65.88
O=C([O-])C12COC(C[NH2+]CC3=CC=C(C4CC4)C=C3)(C1)CCC2	REAL300018692950	0	48	0.0	-68.89	359.89	9.82	-59.07
O=C([O-])C12COC(C[NH2+]C3CCN(C4CC4)CC3)(C1)CCC2	REAL300018692951	0	50	0.0	-66.04	351.26	5.95	-60.09
O=C([O-])C12COC(C[NH2+]C3CC[NH+](C4CC4)CC3)(C1)CCC2	REAL300018692951	1	51	1.0	-124.98	353.73	8.10	-116.88
CC1=NN(C2=CC=CC(F)=C2)C=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692952	0	51	0.0	-74.73	395.88	9.55	-65.18
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=CC=C1C(F)(F)F	REAL300018692953	0	47	0.0	-75.17	365.55	9.23	-65.94
O=C([O-])C12COC(C[NH2+]CC3=CN=NN3C3=CC=CC=C3)(C1)CCC2	REAL300018692954	0	47	0.0	-77.00	361.32	7.31	-69.69
CCC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1O	REAL300018692955	0	48	0.0	-65.86	362.28	6.39	-59.47
O=C([O-])C12COC(C[NH2+]CC3=CC=C(OC4=CC=C(F)C=C4)N=C3)(C1)CCC2	REAL300018692956	0	51	0.0	-76.01	404.25	8.13	-67.88
CCCCOC1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692957	0	54	0.0	-64.25	404.12	9.59	-54.66
O=C([O-])C12COC(C[NH2+]CC3=CC=C4OCCOC4=C3)(C1)CCC2	REAL300018692958	0	47	0.0	-72.36	355.63	6.88	-65.48
O=C([O-])C12COC(C[NH2+]CC3=CC=CC(Br)=C3)(C1)CCC2	REAL300018692959	0	41	0.0	-72.24	331.62	8.33	-63.91
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1OC	REAL300018692960	0	49	0.0	-75.01	369.14	6.90	-68.11
O=C([O-])C12COC(C[NH2+]CC3=CC=CC=C3C(F)(F)F)(C1)CCC2	REAL300018692961	0	44	0.0	-68.48	339.66	8.80	-59.68
CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1OC	REAL300018692962	0	52	0.0	-74.80	391.00	7.82	-66.98
CCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018692963	0	47	0.0	-68.34	353.55	9.15	-59.19
O=C([O-])C12COC(C[NH2+]CC3=CC=C(C4=CC=C(F)C=C4)O3)(C1)CCC2	REAL300018692964	0	48	0.0	-71.26	377.80	9.69	-61.57
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1C	REAL300018692965	0	47	0.0	-67.45	349.55	8.92	-58.53
O=C([O-])C12COC(C[NH2+]CC3=CC(Br)=CS3)(C1)CCC2	REAL300018692966	0	38	0.0	-69.24	322.84	7.45	-61.79
O=C([O-])C12COC(C[NH2+]CC3=CSC(C4=CC=C(F)C=C4)=N3)(C1)CCC2	REAL300018692967	0	47	0.0	-68.11	382.38	8.58	-59.53
O=C([O-])C12COC(CNCC3=CSC(C4=CC=C(F)C=C4)=N3)(C1)CCC2	REAL300018692967	1	46	-1.0	-50.70	379.30	7.12	-43.58
CC1=NN(C)C(Cl)=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692968	0	44	0.0	-69.00	349.29	6.37	-62.63
O=C([O-])C12COC(C[NH2+]CC3=CC=C(N4C=CC=N4)C=C3)(C1)CCC2	REAL300018692969	0	48	0.0	-76.63	369.02	8.92	-67.71
CCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018692970	0	48	0.0	-70.28	361.68	7.94	-62.34
O=C([O-])C12COC(C[NH2+]CC3=CC=CC4=C3OCO4)(C1)CCC2	REAL300018692971	0	44	0.0	-67.77	337.01	6.32	-61.45
COC1=NC2=CC=CC=C2C=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692972	0	50	0.0	-68.83	381.74	6.63	-62.20
O=C([O-])C12COC(C[NH2+]CC3=CC(C(F)(F)F)=CC=C3Cl)(C1)CCC2	REAL300018692973	0	44	0.0	-66.53	361.78	9.12	-57.41
O=C([O-])C12COC(C[NH2+]CC3=CC=C(F)C(Cl)=C3)(C1)CCC2	REAL300018692974	0	41	0.0	-76.64	332.99	8.26	-68.38
O=C([O-])C12COC(C[NH2+]CC3=CC=C(F)C(C(F)(F)F)=C3)(C1)CCC2	REAL300018692975	0	44	0.0	-78.47	355.45	8.77	-69.70
O=C([O-])C12COC(C[NH2+]CC3=CC(Cl)=CC=C3Cl)(C1)CCC2	REAL300018692976	0	41	0.0	-67.37	340.30	8.59	-58.78
O=C([O-])C12COC(C[NH2+]CC3=CC=C(F)C=C3C(F)(F)F)(C1)CCC2	REAL300018692977	0	44	0.0	-74.39	345.93	8.79	-65.60
O=C([O-])C12COC(C[NH2+]CC3=CC(F)=CC(C(F)(F)F)=C3)(C1)CCC2	REAL300018692978	0	44	0.0	-76.98	356.27	8.79	-68.19
O=C([O-])C12COC(C[NH2+]CC3=CC(F)=CC=C3Br)(C1)CCC2	REAL300018692979	0	41	0.0	-67.47	333.56	8.24	-59.23
O=C([O-])C12COC(C[NH2+]CC3=CC(Cl)=CC=C3F)(C1)CCC2	REAL300018692980	0	41	0.0	-69.04	333.17	8.17	-60.87
O=C([O-])C12COC(C[NH2+]CC3=CC(F)=CC(F)=C3)(C1)CCC2	REAL300018692981	0	41	0.0	-75.39	323.97	7.87	-67.52
O=C([O-])C12COC(C[NH2+]CC3=CC=CC(C4=CC=CC=N4)=C3)(C1)CCC2	REAL300018692982	0	50	0.0	-70.90	382.79	9.62	-61.28
CC1=NN(C(C)(C)C)C(C)=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692983	0	56	0.0	-69.15	403.99	8.25	-60.90
CCC(C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2)C1=CC=CC=C1	REAL300018692984	0	50	0.0	-69.54	366.69	9.68	-59.86
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C(Br)=C1	REAL300018692985	0	44	0.0	-62.36	348.69	8.88	-53.48
O=C([O-])C12COC(C[NH2+]CC=CC3=CC=C(F)C=C3)(C1)CCC2	REAL300018692986	0	45	0.0	-73.89	348.60	9.10	-64.79
O=C([O-])C12COC(C[NH2+]CC3=NC=CC=C3C(F)(F)F)(C1)CCC2	REAL300018692987	0	43	0.0	-60.27	334.79	6.70	-53.57
COC1=CC=C2OC(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)=CC2=C1	REAL300018692988	0	48	0.0	-72.60	368.48	7.55	-65.05
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C2=CC=CC=C2O1	REAL300018692989	0	47	0.0	-70.49	359.42	8.86	-61.63
O=C([O-])C12COC(C[NH2+]CC3=COC4=CC=CC=C34)(C1)CCC2	REAL300018692990	0	44	0.0	-72.22	338.80	8.01	-64.21
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1Br	REAL300018692991	0	44	0.0	-69.88	350.63	8.91	-60.97
O=C([O-])C12COC(C[NH2+]CC3=CN=C4C=NC=CN34)(C1)CCC2	REAL300018692992	0	43	0.0	-78.34	332.65	6.35	-71.99
CC1=CN2C(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)=CN=C2C=C1	REAL300018692993	0	47	0.0	-74.05	359.22	8.77	-65.28
O=C([O-])C12COC(C[NH2+]CC3=CN=C4C=CSC4=C3)(C1)CCC2	REAL300018692994	0	43	0.0	-75.85	343.02	7.21	-68.64
CN1C2=CC(Cl)=CC=C2N=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692995	0	47	0.0	-73.87	373.53	8.56	-65.31
CC1=CC(Cl)=CC(C)=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018692996	0	47	0.0	-70.38	361.04	9.30	-61.08
O=C([O-])C12COC(C[NH2+]CC3=CC=C(OC(F)F)C(F)=C3)(C1)CCC2	REAL300018692997	0	45	0.0	-77.37	355.88	7.35	-70.02
CC1=NN2C(=NC(C)=C2C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)S1	REAL300018692998	0	46	0.0	-70.76	365.34	6.85	-63.91
O=C([O-])C12COC(C[NH2+]CC3=CC=CC(OCC4=CC=C(F)C=C4)=C3)(C1)CCC2	REAL300018692999	0	55	0.0	-72.01	428.82	11.08	-60.93
CN1C2=CC=C(Cl)C=C2N=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693000	0	47	0.0	-73.51	374.35	8.59	-64.92
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1F	REAL300018693552	0	44	0.0	-71.07	337.85	8.43	-62.64
O=C([O-])C12COC(C[NH2+]CC3=CC(Cl)=CC=C3[N+](=O)[O-])(C1)CCC2	REAL300018693554	0	43	0.0	-71.95	347.63	8.80	-63.15
CC1(C)CC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CC(C)(C)C1	REAL300018693555	0	56	0.0	-65.62	380.81	9.00	-56.62
O=C([O-])C12COC(C[NH2+]C3CCC4=CC(Br)=CC=C4C3)(C1)CCC2	REAL300018693556	0	48	0.0	-72.81	369.60	9.85	-62.96
CC(CCC1=CNC2=CC=CC=C12)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693557	0	54	0.0	-70.45	400.02	9.90	-60.55
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C(Cl)=C1OC	REAL300018693558	0	49	0.0	-72.82	385.84	7.50	-65.32
O=C([O-])C12COC(C[NH2+]CC3=CC=C(C4=CC=CS4)C=C3)(C1)CCC2	REAL300018693559	0	48	0.0	-71.65	378.49	10.35	-61.30
O=C([O-])C12COC(C[NH2+]CC3=CC4=CC=CC=C4S3)(C1)CCC2	REAL300018693560	0	44	0.0	-71.34	348.38	9.22	-62.12
CC(C)OC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018693561	0	51	0.0	-70.84	379.94	8.56	-62.28
CCCCCCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018693562	0	63	0.0	-70.73	469.52	11.86	-58.87
CC(C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2)CC1=CC=C(C(C)(C)C)C=C1	REAL300018693563	0	62	0.0	-68.65	444.03	12.10	-56.55
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O=C([O-])C12COC(C[NH2+]CC3=CC=C(N4CCCC4)N=C3)(C1)CCC2	REAL300018693597	0	52	0.0	-72.33	385.07	7.64	-64.69
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O=C([O-])C12COC(C[NH2+]CC3=C4C=CNC4=CC=C3)(C1)CCC2	REAL300018693599	0	45	0.0	-66.83	342.31	7.74	-59.09
O=C([O-])C12COC(C[NH2+]CC3=CC=C4C=CNC4=C3)(C1)CCC2	REAL300018693600	0	45	0.0	-70.71	342.49	7.75	-62.96
CC(CC1=CC=CS1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693601	0	44	0.0	-65.97	336.09	8.15	-57.82
O=C([O-])C12COC(C[NH2+]CC3=CC=CC4=C3OC(F)(F)O4)(C1)CCC2	REAL300018693602	0	44	0.0	-70.39	350.56	6.77	-63.62
CC1=CC(F)=CC=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693603	0	44	0.0	-72.52	332.18	8.36	-64.16
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CC(CC(C)(C)C1=CC=CC=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693605	0	56	0.0	-64.40	390.25	10.70	-53.70
CN(C)C1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693606	0	49	0.0	-64.02	363.63	7.71	-56.31
O=C([O-])C12COC(C[NH2+]CC3=CC=CC(C4=CC=CN=C4)=C3)(C1)CCC2	REAL300018693607	0	50	0.0	-73.52	380.36	9.36	-64.16
O=C([O-])C12COC(C[NH2+]CC3=CC=CC(C4=CC=NC=C4)=C3)(C1)CCC2	REAL300018693608	0	50	0.0	-75.28	379.74	9.37	-65.91
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CN1CCN(C2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)C=C2)CC1	REAL300018693609	1	58	0.0	-70.03	419.88	6.42	-63.61
CC1=NN(C)C(N2CCOCC2)=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693610	0	57	0.0	-69.38	414.61	5.25	-64.13
O=C([O-])C12COC(C[NH2+]CC3=CC=C(OC4=CN=CC=N4)C=C3)(C1)CCC2	REAL300018693611	0	50	0.0	-76.23	392.00	6.20	-70.03
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O=C([O-])C12COC(C[NH2+]C3CCN(CC4=CC=C(Cl)C=C4)CC3)(C1)CCC2	REAL300018693613	0	56	0.0	-69.21	419.94	8.82	-60.39
O=C([O-])C12COC(C[NH2+]C3CCN(CC4=CC=CC=C4Cl)CC3)(C1)CCC2	REAL300018693614	0	56	0.0	-67.72	418.64	8.75	-58.97
O=C([O-])C12COC(C[NH2+]C3CCN(CC4=CC=CC=N4)CC3)(C1)CCC2	REAL300018693615	0	55	0.0	-69.89	397.83	6.26	-63.63
O=C([O-])C12COC(C[NH2+]CC3=CN(C4=CC=C(F)C=C4)N=C3)(C1)CCC2	REAL300018693616	0	48	0.0	-77.11	376.37	8.99	-68.12
O=C([O-])C12COC(C[NH2+]CC3=CN(C4=CC=C(Cl)C=C4)N=C3)(C1)CCC2	REAL300018693617	0	48	0.0	-76.41	386.69	9.44	-66.97
CC(C)(C)N1C=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=N1	REAL300018693618	0	50	0.0	-71.28	373.89	7.54	-63.74
O=C([O-])C12COC(C[NH2+]CC3=CC=C(OCC(F)(F)F)C=C3)(C1)CCC2	REAL300018693619	0	48	0.0	-74.30	381.60	8.40	-65.90
O=C([O-])C12COC(C[NH2+]CC3=CC=C(OCC[NH+]4CCCC4)C=C3)(C1)CCC2	REAL300018693620	0	61	1.0	-106.61	442.46	10.68	-95.93
O=C([O-])C12COC(C[NH2+]CC3=CC(Cl)=CC=C3OC(F)F)(C1)CCC2	REAL300018693621	0	45	0.0	-70.01	365.49	7.78	-62.23
O=C([O-])C12COC(C[NH2+]CC3=CC=C(C4=CC=CC(Cl)=C4)S3)(C1)CCC2	REAL300018693622	0	48	0.0	-72.38	395.57	10.96	-61.42
O=C([O-])C12COC(C[NH2+]CC3=CNN=C3C3=CC=C4OCOC4=C3)(C1)CCC2	REAL300018693623	0	51	0.0	-74.59	393.63	6.24	-68.35
COC1=CC=CC(C2=NNC=C2C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693624	0	52	0.0	-75.43	396.79	6.82	-68.61
O=C([O-])C12COC(C[NH2+]CC3=CN=C(N4CCCC4)N=C3)(C1)CCC2	REAL300018693625	0	51	0.0	-76.70	380.17	7.61	-69.09
O=C([O-])C12COC(C[NH2+]CC3=CC=C(OCC4=CC=NC=C4)C=C3)(C1)CCC2	REAL300018693626	0	54	0.0	-74.66	416.81	9.22	-65.44
O=C([O-])C12COC(C[NH2+]CC3=CC=CC(OCC4=CC=CC=N4)=C3)(C1)CCC2	REAL300018693627	0	54	0.0	-72.60	415.16	9.29	-63.31
C[NH+](C)CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018693628	0	57	1.0	-107.14	418.90	9.40	-97.74
CC(C)C1=NN(C)C=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693629	0	50	0.0	-71.89	376.21	7.32	-64.57
COCCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693630	0	52	0.0	-71.22	396.12	7.22	-64.00
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1Cl	REAL300018693631	0	45	0.0	-73.82	355.93	7.55	-66.27
O=C([O-])C12COC(C[NH2+]CC3=CC4=CC(Cl)=CC(Cl)=C4OC3)(C1)CCC2	REAL300018693632	0	47	0.0	-75.54	390.04	9.29	-66.25
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CC(C)N1C2=CC=CC=C2N=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693635	0	53	0.0	-70.50	392.52	9.30	-61.20
COC1=NC=C(Br)C=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693636	0	44	0.0	-69.33	357.93	5.01	-64.32
COC1=NC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693637	0	44	0.0	-66.33	336.77	4.45	-61.88
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O=C([O-])C12COC(C[NH2+]CC3=CC=CC4=C3OCCCO4)(C1)CCC2	REAL300018693643	0	50	0.0	-71.02	372.49	7.62	-63.40
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CCC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)S1	REAL300018693656	0	43	0.0	-69.99	339.06	6.35	-63.64
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CN(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)S1	REAL300018693661	0	45	0.0	-69.15	352.21	6.63	-62.52
CC(C)OC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693662	0	51	0.0	-69.47	380.42	8.58	-60.89
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CC1=CC=C(C2=NC(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)=CS2)C=C1	REAL300018693664	0	50	0.0	-70.00	397.24	9.14	-60.86
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CC(C)C1=NC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=CS1	REAL300018693665	0	46	0.0	-64.44	358.91	6.77	-57.67
CC(C)C1=NC(CNCC23CC(C(=O)[O-])(CO2)CCC3)=CS1	REAL300018693665	1	45	-1.0	-50.23	355.81	5.29	-44.94
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O=C([O-])C12COC(C[NH2+]CC3=CC=CC(OCC4=CC=CC=C4F)=C3)(C1)CCC2	REAL300018693667	0	55	0.0	-71.55	426.11	11.16	-60.39
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CCC1=NC(CNCC23CC(C(=O)[O-])(CO2)CCC3)=CS1	REAL300018693669	1	42	-1.0	-50.15	336.09	4.73	-45.42
CC(CCC1=CC=CC(F)=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693670	0	50	0.0	-69.18	374.49	9.93	-59.25
CC1=CC=CC(CCC(C)[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693671	0	53	0.0	-66.79	389.49	10.53	-56.26
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CC(C1=CC=CC=C1)N1CCC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C1	REAL300018693675	0	56	0.0	-64.99	407.51	8.42	-56.57
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CC(C)(C)C1=NC(CNCC23CC(C(=O)[O-])(CO2)CCC3)=CS1	REAL300018693677	1	48	-1.0	-50.07	374.75	5.80	-44.27
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O=C([O-])C12COC(C[NH2+]CC3=CC=C(C4=CC=CC(F)=C4)S3)(C1)CCC2	REAL300018693679	0	48	0.0	-73.34	385.25	10.52	-62.82
O=C([O-])C12COC(C[NH2+]C3CCN(C4=CC=C(F)C=C4F)CC3)(C1)CCC2	REAL300018693680	0	53	0.0	-72.38	395.44	8.41	-63.97
O=C([O-])C12COC(C[NH2+]CC3=CC4=NC=CN=C4C=C3)(C1)CCC2	REAL300018693681	0	45	0.0	-76.38	347.17	6.14	-70.24
O=C([O-])C12COC(C[NH2+]CC3=CC=CC=C3OC3CCCC3)(C1)CCC2	REAL300018693682	0	55	0.0	-64.14	404.84	10.00	-54.14
O=C([O-])C12COC(C[NH2+]CC3=CN4C=C(Cl)C=CC4=N3)(C1)CCC2	REAL300018693683	0	44	0.0	-72.05	354.69	8.69	-63.36
CC(C)(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)S1	REAL300018693684	0	49	0.0	-69.12	377.98	7.51	-61.61
CC(C)C[NH+]1CCC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CC1	REAL300018693685	0	56	1.0	-126.87	384.75	9.01	-117.86
CC(C)CN1CCC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CC1	REAL300018693685	1	55	0.0	-65.75	384.35	7.06	-58.69
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C(C)S1	REAL300018693686	0	44	0.0	-66.89	341.14	8.26	-58.63
CC1=CC=C(C2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)S2)C=C1	REAL300018693687	0	51	0.0	-68.31	400.38	11.19	-57.12
O=C([O-])C12COC(C[NH2+]CC3=CC([N+](=O)[O-])=CC=C3OC(F)F)(C1)CCC2	REAL300018693688	0	47	0.0	-77.16	376.98	7.93	-69.23
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693689	0	45	0.0	-69.31	373.31	8.10	-61.21
C#CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018693690	0	47	0.0	-73.32	367.81	8.49	-64.83
CCOC1=C(OC)C=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1OC	REAL300018693691	0	56	0.0	-78.09	424.89	7.79	-70.30
O=C([O-])C12COC(C[NH2+]C3CCN(CC4=CC=NC=C4)CC3)(C1)CCC2	REAL300018693692	0	55	0.0	-71.01	398.19	6.53	-64.48
CC(C)(C)[NH+]1CCC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CC1	REAL300018693693	0	56	1.0	-121.63	375.03	8.34	-113.29
CC(C)(C)N1CCC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CC1	REAL300018693693	1	55	0.0	-65.66	374.26	6.24	-59.42
COCCCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693694	0	55	0.0	-71.38	417.66	7.81	-63.57
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=CC=C1SC	REAL300018693695	0	49	0.0	-74.98	379.31	8.05	-66.93
CCC(C)OC1=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=CC=C1OC	REAL300018693696	0	58	0.0	-74.79	429.68	9.23	-65.56
C=C(C)COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=CC=C1OC	REAL300018693697	0	56	0.0	-75.83	423.28	9.18	-66.65
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1OCCC(C)C	REAL300018693698	0	61	0.0	-74.20	452.30	9.95	-64.25
O=C([O-])C12COC(C[NH2+]C3CCN(CCN4CCOCC4)CC3)(C1)CCC2	REAL300018693699	0	62	0.0	-67.10	431.47	3.66	-63.44
CCOCC1=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=CC=C1OC	REAL300018693700	0	55	0.0	-69.94	414.71	7.93	-62.01
O=C([O-])C12COC(C[NH2+]CC3=CC(C4=CC=CC=C4)=NN3)(C1)CCC2	REAL300018693701	0	48	0.0	-76.98	370.28	7.57	-69.41
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693702	0	50	0.0	-72.98	389.08	8.58	-64.40
CC1=NN(C)C(OCC(F)(F)F)=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693703	0	51	0.0	-72.41	408.56	6.25	-66.16
CCCC(CC1=CC=CC=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693704	0	53	0.0	-66.20	385.72	10.47	-55.73
O=C([O-])C12COC(C[NH2+]CC3=CN(C4=CC=CC=C4)N=N3)(C1)CCC2	REAL300018693705	0	47	0.0	-72.12	364.04	7.56	-64.56
O=C([O-])C12COC(CNCC3=CN(C4=CC=CC=C4)N=N3)(C1)CCC2	REAL300018693705	1	46	-1.0	-51.51	361.45	6.12	-45.39
O=C([O-])C12COC(C[NH2+]CC3=NC(C4=CC=CC=C4)=CS3)(C1)CCC2	REAL300018693706	0	47	0.0	-69.12	374.15	8.45	-60.67
CCN1N=C(C)C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1C	REAL300018693707	0	50	0.0	-69.93	373.80	7.33	-62.60
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693708	0	53	0.0	-73.31	406.84	10.84	-62.47
C=CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1Cl	REAL300018693709	0	49	0.0	-73.89	390.68	9.06	-64.83
O=C([O-])C12COC(C[NH2+]CC3=CN=C(C4=CC=CC=C4)S3)(C1)CCC2	REAL300018693710	0	47	0.0	-71.01	376.17	8.74	-62.27
COCCC(CC1=CC=CC(F)=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693711	0	54	0.0	-70.46	398.30	8.71	-61.75
CC(C)CCC1CCCC1[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693712	0	56	0.0	-64.85	388.18	10.31	-54.54
CCCCC1CCCC1[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693713	0	53	0.0	-63.48	370.58	9.80	-53.68
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C2OC(C)CC2=C1	REAL300018693714	0	53	0.0	-68.12	397.30	7.51	-60.61
CN1N=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C2=CC=CC=C21	REAL300018693715	0	47	0.0	-71.03	361.08	7.65	-63.38
O=C([O-])C12COC(C[NH2+]CC3=C4C=CC=CC4=NN3)(C1)CCC2	REAL300018693716	0	44	0.0	-80.52	337.88	6.29	-74.23
O=C([O-])C12COC(C[NH2+]CC3=NNC4=CC=CC=C43)(C1)CCC2	REAL300018693716	1	44	0.0	-71.97	338.08	6.30	-65.67
CN(C)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1F	REAL300018693717	0	49	0.0	-75.11	372.20	7.27	-67.84
O=C([O-])C12COC(C[NH2+]CC3=NC=CN3CC(F)(F)F)(C1)CCC2	REAL300018693718	0	44	0.0	-75.09	348.40	7.12	-67.97
O=C([O-])C12COC(CNCC3=NC=CN3CC(F)(F)F)(C1)CCC2	REAL300018693718	1	43	-1.0	-49.06	346.94	6.11	-42.95
CC1CCCCC1[NH+]1CCC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CC1	REAL300018693719	0	63	1.0	-125.98	415.38	10.44	-115.54
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693720	0	56	0.0	-63.89	419.35	11.49	-52.40
CC1(C)CC2=CC(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)=CC=C2O1	REAL300018693721	0	52	0.0	-72.74	388.56	8.98	-63.76
O=C([O-])C12COC(C[NH2+]CC3=COC(C4=CC=CC=C4)=N3)(C1)CCC2	REAL300018693722	0	47	0.0	-68.76	367.79	6.14	-62.62
O=C([O-])C12COC(CNCC3=COC(C4=CC=CC=C4)=N3)(C1)CCC2	REAL300018693722	1	46	-1.0	-49.00	366.80	4.98	-44.02
O=C([O-])C12COC(C[NH2+]CC3=CSC(C4=CC=CS4)=N3)(C1)CCC2	REAL300018693723	0	44	0.0	-66.46	367.62	7.56	-58.90
O=C([O-])C12COC(CNCC3=CSC(C4=CC=CS4)=N3)(C1)CCC2	REAL300018693723	1	43	-1.0	-49.33	366.47	6.37	-42.96
CC(CC1=CSC=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693724	0	44	0.0	-62.14	336.12	8.01	-54.13
O=C([O-])C12COC(C[NH2+]CC3CCCCCCC3)(C1)CCC2	REAL300018693725	0	53	0.0	-67.21	354.60	8.82	-58.39
CC1=CC=CC(C2=NNC=C2C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693726	0	51	0.0	-72.75	388.61	8.19	-64.56
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=CC(C(F)(F)F)=C1	REAL300018693727	0	48	0.0	-74.28	379.36	8.02	-66.26
O=C([O-])C12COC(C[NH2+]CC3=CC=C(Br)C=C3Cl)(C1)CCC2	REAL300018693728	0	41	0.0	-67.08	345.00	8.73	-58.35
CC(CSC(C)(C)C)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693729	0	50	0.0	-59.57	366.99	8.50	-51.07
CN(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)N1C	REAL300018693730	0	49	0.0	-74.64	369.52	6.72	-67.92
O=C([O-])C12COC(C[NH2+]CC3=NC(C4=CC=CC=C4)=CN3)(C1)CCC2	REAL300018693731	0	48	0.0	-72.05	370.07	8.04	-64.01
CC(C)COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018693732	0	54	0.0	-70.56	403.63	9.43	-61.13
COCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018693733	0	52	0.0	-72.92	395.65	7.21	-65.71
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693734	0	50	0.0	-61.74	388.12	11.00	-50.74
CC1(C)CCCC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C1	REAL300018693735	0	53	0.0	-67.80	366.08	8.93	-58.87
O=C([O-])C12COC(C[NH2+]CC3=CC=C(OC(F)F)C(Cl)=C3)(C1)CCC2	REAL300018693736	0	45	0.0	-75.64	365.68	7.82	-67.82
CC1=CC(N(C)C)=CC=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693737	0	52	0.0	-67.05	377.26	8.68	-58.37
O=C([O-])C12COC(C[NH2+]CC3=CC=C4CCCC4=C3)(C1)CCC2	REAL300018693738	0	48	0.0	-68.15	356.64	9.62	-58.53
CC1=CC=CC=C1CC(C)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693739	0	50	0.0	-61.92	362.41	9.49	-52.43
CC1=CC=CC(CC(C)[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693740	0	50	0.0	-65.52	367.39	9.73	-55.79
COC1=CC2=C(C=C1C[NH2+]CC13CC(C(=O)[O-])(CO1)CCC3)OCO2	REAL300018693741	0	48	0.0	-69.86	365.15	5.69	-64.17
COC1=CC(Cl)=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1OC	REAL300018693742	0	49	0.0	-67.12	381.45	7.30	-59.82
COC1=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)SC=C1	REAL300018693743	0	42	0.0	-62.57	331.25	6.13	-56.44
CC(C)COC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693744	0	54	0.0	-69.23	404.09	9.44	-59.79
O=C([O-])C12COC(C[NH2+]CC3=CC=C(F)C4=CC=CC=C34)(C1)CCC2	REAL300018693745	0	47	0.0	-75.19	357.40	9.80	-65.39
C=CCOC1=C(Cl)C=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1OC	REAL300018693746	0	53	0.0	-77.98	424.59	9.09	-68.89
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1CN1C=CC=N1	REAL300018693747	0	55	0.0	-76.42	422.49	8.69	-67.73
CC(C)COC1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693748	0	54	0.0	-62.92	402.53	9.46	-53.46
CC1(C)CC2=CC=CC(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)=C2O1	REAL300018693749	0	52	0.0	-63.33	388.30	8.89	-54.44
O=C([O-])C12COC(C[NH2+]CC3=C(Cl)C=NC=C3Cl)(C1)CCC2	REAL300018693750	0	40	0.0	-63.88	334.60	6.78	-57.10
O=C([O-])C12COC(CNCC3=C(Cl)C=NC=C3Cl)(C1)CCC2	REAL300018693750	1	39	-1.0	-46.34	331.30	5.33	-41.01
O=C([O-])C12COC(C[NH2+]CC3=NC4=C(CCCC4)S3)(C1)CCC2	REAL300018693751	0	47	0.0	-66.15	358.92	7.45	-58.70
O=C([O-])C12COC(C[NH2+]CC3=CC=NC=C3Br)(C1)CCC2	REAL300018693752	0	40	0.0	-70.81	321.84	6.48	-64.33
O=C([O-])C12COC(C[NH2+]CC3=CC=NC=C3Cl)(C1)CCC2	REAL300018693753	0	40	0.0	-71.37	318.24	6.38	-64.99
CC(C)(C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2)N1CCOCC1	REAL300018693754	0	53	0.0	-65.03	364.09	4.65	-60.38
O=C([O-])C12COC(C[NH2+]CC3=CC(F)=CC(Br)=C3)(C1)CCC2	REAL300018693755	0	41	0.0	-74.27	338.84	8.40	-65.87
CC(CC1=CC=C(F)C=C1Cl)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693756	0	47	0.0	-66.79	366.28	9.53	-57.26
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C(C2=CC=CC=C2)=N1	REAL300018693757	0	51	0.0	-69.27	390.42	8.83	-60.44
CCC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=N1	REAL300018693758	0	45	0.0	-75.67	344.10	6.32	-69.35
O=C([O-])C12COC(C[NH2+]CC3=CC=CC(N4C=CC=N4)=C3)(C1)CCC2	REAL300018693759	0	48	0.0	-74.26	368.68	8.91	-65.35
O=C([O-])C12COC(C[NH2+]CC3=CC=C(C(F)(F)F)C=C3[N+](=O)[O-])(C1)CCC2	REAL300018693760	0	46	0.0	-72.94	369.83	9.27	-63.67
O=C([O-])C12COC(C[NH2+]CC3=CC4=CC=NC=C4C=C3)(C1)CCC2	REAL300018693761	0	46	0.0	-76.43	351.40	8.18	-68.25
CC1=C(Br)SC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693762	0	41	0.0	-72.20	342.49	8.11	-64.09
O=C([O-])C12COC(C[NH2+]CC3=CC=CC4=NNC=C43)(C1)CCC2	REAL300018693763	0	44	0.0	-79.75	337.11	6.37	-73.38
O=C([O-])C12COC(C[NH2+]CC3=CC=CC4=CNN=C43)(C1)CCC2	REAL300018693764	0	44	0.0	-64.09	337.27	6.36	-57.73
O=C([O-])C12COC(C[NH2+]CC3=CC4=CC(Br)=CC=C4O3)(C1)CCC2	REAL300018693765	0	44	0.0	-74.61	359.57	8.84	-65.77
O=C([O-])C12COC(C[NH2+]CC3=CN=C4CCCN34)(C1)CCC2	REAL300018693766	0	45	0.0	-72.27	337.00	7.26	-65.01
CS(=O)(=O)N1CCC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CC1	REAL300018693767	0	49	0.0	-79.71	364.88	3.56	-76.15
COC1=CC(F)=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693768	0	45	0.0	-72.69	347.05	7.09	-65.60
CC(CC1=CN=CC=N1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693769	0	45	0.0	-61.81	333.20	6.07	-55.74
CC(C)(C)C1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=N1	REAL300018693770	0	51	0.0	-75.14	382.77	7.69	-67.45
COC1=CC=CC=C1N1CCC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CC1	REAL300018693771	0	57	0.0	-69.56	407.05	7.62	-61.94
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C(Cl)=C1	REAL300018693772	0	44	0.0	-63.11	345.10	8.78	-54.33
COC1=CC=C(OC(F)F)C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693773	0	49	0.0	-69.13	378.24	6.54	-62.59
O=C([O-])C12COC(C[NH2+]CC3=C(Cl)C=CC=C3OC(F)F)(C1)CCC2	REAL300018693774	0	45	0.0	-64.35	363.11	7.78	-56.57
O=C([O-])C12COC(C[NH2+]CC3=CC=C([N+](=O)[O-])C(Cl)=C3)(C1)CCC2	REAL300018693775	0	43	0.0	-86.26	351.81	8.77	-77.49
O=C([O-])C12COC(C[NH2+]CCC3=CC=CC(Cl)=C3)(C1)CCC2	REAL300018693776	0	44	0.0	-72.20	349.38	9.02	-63.18
O=C([O-])C12COC(C[NH2+]C3CCCC3C3=CC=CC=C3)(C1)CCC2	REAL300018693777	0	51	0.0	-65.10	369.46	9.96	-55.14
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=CC=C1OC1=CC=CN=C1	REAL300018693778	0	54	0.0	-75.23	414.28	9.44	-65.79
CC1=CC=C(C2=NC=C(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)S2)C=C1	REAL300018693779	0	50	0.0	-71.43	397.30	9.33	-62.10
O=C([O-])C12COC(C[NH2+]CC3=CC(Cl)=CC4=CC=CN=C43)(C1)CCC2	REAL300018693780	0	46	0.0	-64.39	367.47	8.71	-55.68
O=C([O-])C12COC(C[NH2+]CC3=C(Cl)C=CC4=CC=CN=C43)(C1)CCC2	REAL300018693781	0	46	0.0	-59.22	364.88	8.65	-50.57
O=C([O-])C12COC(C[NH2+]CC3=CC=C(F)C4=CC=CN=C34)(C1)CCC2	REAL300018693782	0	46	0.0	-69.44	356.53	8.30	-61.14
O=C([O-])C12COC(C[NH2+]CC3=CC(F)=CC4=CC=CN=C43)(C1)CCC2	REAL300018693783	0	46	0.0	-65.38	357.17	8.27	-57.11
O=C([O-])C12COC(C[NH2+]CC3=CC=C(Cl)C4=CC=CN=C34)(C1)CCC2	REAL300018693784	0	46	0.0	-68.76	365.37	8.68	-60.08
CS(=O)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018693785	0	46	0.0	-80.05	362.88	6.31	-73.74
O=C([O-])C12COC(C[NH2+]CC3=CC=C([N+](=O)[O-])C=C3Cl)(C1)CCC2	REAL300018693786	0	43	0.0	-80.58	352.05	8.83	-71.75
CC(C)CCN1C=CC=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693787	0	54	0.0	-66.61	397.97	10.12	-56.49
O=C([O-])C12COC(C[NH2+]CC3=CC=C(C4=C(F)C=CC=C4F)O3)(C1)CCC2	REAL300018693788	0	48	0.0	-70.15	385.86	9.76	-60.39
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)O1	REAL300018693789	0	51	0.0	-70.76	398.32	10.35	-60.41
CCC1=CC=C(C2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)O2)C=C1	REAL300018693790	0	54	0.0	-68.94	414.26	11.06	-57.88
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C(OC(F)F)=C1	REAL300018693791	0	49	0.0	-72.92	378.49	6.64	-66.28
CC(C)C1CC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CCO1	REAL300018693792	0	51	0.0	-66.47	358.86	6.91	-59.56
CCN1C=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C(C2=CC=CC=C2)=N1	REAL300018693793	0	54	0.0	-72.33	411.96	9.74	-62.59
O=C([O-])C12COC(C[NH2+]CC3=CC=C4CCCCC4=C3)(C1)CCC2	REAL300018693794	0	51	0.0	-67.63	373.83	10.22	-57.41
O=C([O-])C12COC(C[NH2+]C3CCC(C4CCCCC4)CC3)(C1)CCC2	REAL300018693795	0	60	0.0	-63.46	400.36	10.90	-52.56
CC(C)CC(C)CC(C)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693796	0	55	0.0	-64.78	382.22	9.07	-55.71
CC1=CC=C(C(C)C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018693797	0	50	0.0	-68.77	368.55	9.70	-59.07
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1C(C)(C)C	REAL300018693798	0	57	0.0	-69.87	411.80	9.72	-60.15
COCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)O1	REAL300018693799	0	45	0.0	-69.41	347.32	5.74	-63.67
CC(C)(C)OC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693800	0	54	0.0	-69.79	390.72	8.85	-60.94
CC(C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2)C1CCCCC1	REAL300018693801	0	53	0.0	-67.47	366.52	9.16	-58.31
NS(=O)(=O)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018693802	0	46	0.0	-82.01	364.90	2.67	-79.34
O=C([O-])C12COC(C[NH2+]C3CCC4=CC=CC(Cl)=C4C3)(C1)CCC2	REAL300018693803	0	48	0.0	-71.29	361.36	9.61	-61.68
CCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C(C)=C1	REAL300018693804	0	51	0.0	-69.54	377.31	8.58	-60.96
COC1=CC(C)=CC=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693805	0	48	0.0	-64.63	360.68	7.74	-56.89
O=C([O-])C12COC(C[NH2+]CC3CCC4=CC=CC=C4C3)(C1)CCC2	REAL300018693806	0	51	0.0	-71.92	370.62	10.15	-61.77
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693807	0	43	0.0	-72.72	352.60	6.78	-65.94
O=C([O-])C12COC(C[NH2+]C3CCC(C4=CC=C(F)C=C4)C3)(C1)CCC2	REAL300018693808	0	51	0.0	-71.34	375.85	10.09	-61.25
COCC1=CSC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693809	0	45	0.0	-69.61	356.52	6.51	-63.10
CCCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)S1	REAL300018693810	0	47	0.0	-65.50	366.22	9.18	-56.32
CC(C)N1C=CN=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693811	0	47	0.0	-66.14	351.74	7.45	-58.69
CC(C)N1C=CN=C1CNCC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693811	1	46	-1.0	-49.25	350.26	6.42	-42.83
CC1=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=CC=C1[N+](=O)[O-]	REAL300018693812	0	46	0.0	-82.68	349.58	8.77	-73.91
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=CC=C1Br	REAL300018693813	0	44	0.0	-72.28	350.61	8.90	-63.38
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=CC=C1Cl	REAL300018693814	0	45	0.0	-76.13	355.93	7.55	-68.58
COC1=CC=CC(C)=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693815	0	48	0.0	-63.77	355.43	7.64	-56.13
O=C([O-])C12COC(C[NH2+]CC3=C4OC=CC4=CC=C3)(C1)CCC2	REAL300018693816	0	44	0.0	-68.77	338.48	8.05	-60.72
O=C([O-])C12COC(C[NH2+]CC3=NN(C4=CC=CC=C4)C=C3)(C1)CCC2	REAL300018693817	0	48	0.0	-68.31	369.21	8.84	-59.47
O=C([O-])C12COC(CNCC3=NN(C4=CC=CC=C4)C=C3)(C1)CCC2	REAL300018693817	1	47	-1.0	-51.56	368.57	7.72	-43.84
O=C([O-])C12COC(C[NH2+]CC3=CN=C(C(F)(F)F)S3)(C1)CCC2	REAL300018693818	0	40	0.0	-77.58	336.95	6.05	-71.53
CCC1=NN(C)C=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693819	0	47	0.0	-72.06	354.94	6.81	-65.25
O=C([O-])C12COC(C[NH2+]CC3=NN4CCCCC4=C3)(C1)CCC2	REAL300018693820	0	48	0.0	-64.94	355.73	7.05	-57.89
O=C([O-])C12COC(CNCC3=NN4CCCCC4=C3)(C1)CCC2	REAL300018693820	1	47	-1.0	-50.03	353.14	5.62	-44.41
CCC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693821	0	47	0.0	-68.23	353.21	9.15	-59.08
COC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)S1	REAL300018693822	0	41	0.0	-71.79	328.39	3.25	-68.54
O=C([O-])C12COC(C[NH2+]C3CC4=CC=C(Cl)C=C4C3)(C1)CCC2	REAL300018693823	0	45	0.0	-73.70	349.50	9.25	-64.45
O=C([O-])C12COC(C[NH2+]CC3=CC4=C(C=N3)OCCO4)(C1)CCC2	REAL300018693824	0	46	0.0	-68.67	350.58	5.10	-63.57
O=C([O-])C12COC(C[NH2+]CC3=CN=C4C=CC(Cl)=CN34)(C1)CCC2	REAL300018693825	0	44	0.0	-74.90	354.56	8.62	-66.28
CC1=CC=CN2C(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)=CN=C12	REAL300018693826	0	47	0.0	-74.86	359.28	8.71	-66.15
CN1C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=CN=C1Cl	REAL300018693827	0	41	0.0	-77.67	327.22	6.50	-71.17
CN1C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=CN=C1Br	REAL300018693828	0	41	0.0	-77.63	331.51	6.52	-71.11
O=C([O-])C12COC(C[NH2+]CC3=CN(C4=CC=C(F)C=C4)N=N3)(C1)CCC2	REAL300018693829	0	47	0.0	-73.24	370.20	7.53	-65.71
O=C([O-])C12COC(CNCC3=CN(C4=CC=C(F)C=C4)N=N3)(C1)CCC2	REAL300018693829	1	46	-1.0	-52.38	368.72	6.49	-45.89
O=C([O-])C12COC(C[NH2+]CC3=CC(C(F)(F)F)=NN3)(C1)CCC2	REAL300018693830	0	41	0.0	-80.83	331.94	4.98	-75.85
O=C([O-])C12COC(C[NH2+]CC3=CC4=C(F)C=CC=C4N3)(C1)CCC2	REAL300018693831	0	45	0.0	-77.14	349.38	7.69	-69.45
O=C([O-])C12COC(C[NH2+]CC3=CC4=CC=C(F)C=C4N3)(C1)CCC2	REAL300018693832	0	45	0.0	-76.18	349.42	7.73	-68.45
CCOC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=N1	REAL300018693833	0	47	0.0	-71.57	360.02	5.27	-66.30
CC1=C(Cl)C=CC=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693834	0	44	0.0	-70.99	339.74	8.69	-62.30
O=C([O-])C12COC(C[NH2+]CC3=CC4=CC=NC=C4S3)(C1)CCC2	REAL300018693835	0	43	0.0	-76.07	343.12	7.43	-68.64
CC1=CC=CC2=NC=C(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)N21	REAL300018693836	0	47	0.0	-73.08	348.35	8.48	-64.60
CC(CCC1=NNC2=CC=CC=C21)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693837	0	53	0.0	-71.79	395.20	8.45	-63.34
C=CCCCCCC(C)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693838	0	53	0.0	-63.89	385.48	9.74	-54.15
CC1=CC(Cl)=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693839	0	44	0.0	-70.06	349.27	8.89	-61.17
COCC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018693840	0	48	0.0	-70.94	365.73	7.44	-63.50
COCC(CC(C)(C)C)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693841	0	53	0.0	-57.95	370.30	7.25	-50.70
O=C([O-])C12COC(C[NH2+]CC3=CC4=CC=CC(F)=C4N=C3)(C1)CCC2	REAL300018693842	0	46	0.0	-80.77	357.81	8.14	-72.63
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=CC2=CC=CN=C12	REAL300018693843	0	49	0.0	-75.17	372.37	8.92	-66.25
CC(C)C1CCCC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C1	REAL300018693844	0	53	0.0	-61.84	359.49	9.04	-52.80
CCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1C	REAL300018693845	0	54	0.0	-70.33	404.06	9.50	-60.83
COC1=C(C)C=NC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1C	REAL300018693846	0	50	0.0	-65.91	373.66	6.53	-59.38
COC1=CC2=CC=CC=C2C=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693847	0	51	0.0	-66.77	384.83	9.31	-57.46
O=C([O-])C12COC(C[NH2+]C3CCCCC34CCCC4)(C1)CCC2	REAL300018693848	0	54	0.0	-61.47	360.56	9.40	-52.07
CS(=O)(=O)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)S1	REAL300018693849	0	44	0.0	-81.07	364.07	4.36	-76.71
O=C([O-])C12COC(C[NH2+]CC3=C4N=CC(Br)=CN4N=C3)(C1)CCC2	REAL300018693850	0	43	0.0	-67.51	354.90	7.21	-60.30
CC(C)(C)C1=CC=C(C2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)O2)C=C1	REAL300018693851	0	60	0.0	-68.74	447.49	11.92	-56.82
NC1=C(F)C=CC=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693852	0	43	0.0	-71.50	326.84	5.76	-65.74
CC1CC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CCN1CC1=CC=CC=C1	REAL300018693853	0	59	0.0	-67.17	412.46	8.38	-58.79
CC1CC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CC[N@@H+]1CC1=CC=CC=C1	REAL300018693853	1	60	1.0	-121.45	415.20	11.09	-110.36
CC1CC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CC[N@H+]1CC1=CC=CC=C1	REAL300018693853	1	60	1.0	-128.58	414.21	10.62	-117.96
CCC(C)CN(C)C1=CC=C(F)C=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693854	0	61	0.0	-63.06	436.19	11.28	-51.78
CCCCCN(C)C1=CC=C(F)C=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693855	0	61	0.0	-66.18	453.31	10.74	-55.44
O=C([O-])C12COC(C[NH2+]CC3=CC=C(C(F)F)C=C3)(C1)CCC2	REAL300018693856	0	44	0.0	-73.18	342.85	8.58	-64.60
O=C([O-])C12COC(C[NH2+]CC3=CC4=CC(Cl)=CN=C4O3)(C1)CCC2	REAL300018693857	0	43	0.0	-78.83	350.08	5.68	-73.15
O=C([O-])C12COC(C[NH2+]CC3=CC=CC4=C3CCC4)(C1)CCC2	REAL300018693858	0	48	0.0	-67.22	355.34	9.55	-57.67
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C([N+](=O)[O-])=N1	REAL300018693859	0	43	0.0	-76.36	339.17	7.06	-69.30
O=C([O-])C12COC(C[NH2+]CC3=NC(Cl)=CS3)(C1)CCC2	REAL300018693860	0	37	0.0	-69.98	312.76	5.24	-64.74
O=C([O-])C12COC(CNCC3=NC(Cl)=CS3)(C1)CCC2	REAL300018693860	1	36	-1.0	-47.42	311.90	4.12	-43.30
COC1=NSC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693861	0	41	0.0	-74.36	328.19	3.55	-70.81
O=C([O-])C12COC(C[NH2+]CC3=CN=C4C=CC(Br)=CN34)(C1)CCC2	REAL300018693862	0	44	0.0	-74.94	359.12	8.73	-66.21
O=C([O-])C12COC(C[NH2+]CC3=NC=CC4=CC=CC=C43)(C1)CCC2	REAL300018693863	0	46	0.0	-69.62	348.86	8.00	-61.62
COC1=CC=CC(Cl)=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693864	0	45	0.0	-60.62	353.35	7.51	-53.11
CC1=NC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)N1C1=CC=CC=C1	REAL300018693865	0	51	0.0	-67.26	389.91	9.91	-57.35
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018693866	0	59	0.0	-72.47	445.48	12.48	-59.99
CCCN1N=C(C)C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1C	REAL300018693867	0	53	0.0	-69.81	395.30	8.09	-61.72
CCN(CC)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1F	REAL300018693868	0	55	0.0	-74.45	411.60	8.90	-65.55
CCOC1CC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C12CCCC2	REAL300018693869	0	55	0.0	-65.19	391.26	8.70	-56.49
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C(SC)C=C1OC	REAL300018693870	0	53	0.0	-69.29	405.18	7.76	-61.53
CN(C)C1=CC=C(N2CCC([NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)CC2)C=C1	REAL300018693871	0	61	0.0	-69.69	430.07	8.43	-61.26
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693872	0	52	0.0	-70.02	386.89	10.28	-59.74
O=C([O-])C12COC(C[NH2+]C3CCCC34CCCC4)(C1)CCC2	REAL300018693873	0	51	0.0	-63.19	348.20	9.14	-54.05
CCCC(C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2)C1=CC=CC=C1	REAL300018693874	0	53	0.0	-69.92	388.19	10.46	-59.46
CC1CC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CC(C2=CC=CC=C2)C1	REAL300018693875	0	57	0.0	-67.90	401.67	11.36	-56.54
O=C([O-])C12COC(C[NH2+]CC3=CN=C(C4CC4)O3)(C1)CCC2	REAL300018693876	0	44	0.0	-71.11	339.86	5.04	-66.07
CC(C)OC1=CC=C(F)C=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693877	0	51	0.0	-66.20	385.45	8.70	-57.50
O=C([O-])C12COC(C[NH2+]CC3=NC4=CC=C(F)C=C4S3)(C1)CCC2	REAL300018693878	0	43	0.0	-70.71	348.48	7.23	-63.48
O=C([O-])C12COC(C[NH2+]CC3=CC(F)=CC=C3OC(F)F)(C1)CCC2	REAL300018693879	0	45	0.0	-70.98	355.17	7.34	-63.64
COC1=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=CC2=CC=CC=C21	REAL300018693880	0	51	0.0	-72.84	385.61	9.33	-63.51
CCOC1=CN=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693881	0	47	0.0	-72.87	357.42	6.13	-66.74
CCOC1=CC(F)=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693882	0	48	0.0	-72.46	368.90	8.02	-64.44
COC1=CC=C(C(C)C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018693883	0	51	0.0	-71.52	376.64	8.33	-63.19
CN1N=C(C2CC2)C=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693884	0	48	0.0	-75.51	363.32	7.33	-68.18
O=C([O-])C12COC(C[NH2+]C3CC[N@@H+]4CCCC4C3)(C1)CCC2	REAL300018693885	0	51	1.0	-122.83	350.77	8.02	-114.81
O=C([O-])C12COC(C[NH2+]C3CC[N@H+]4CCCC4C3)(C1)CCC2	REAL300018693885	1	51	1.0	-126.76	345.33	8.20	-118.56
O=C([O-])C12COC(C[NH2+]C3CCC4(CCCCC4)CC3)(C1)CCC2	REAL300018693886	0	57	0.0	-66.45	378.60	9.60	-56.85
CC([NH2+]CC12CC(C(=O)[O-])(CO1)CCC2)C(C)C1=CC=CC=C1	REAL300018693887	0	50	0.0	-65.85	361.68	9.39	-56.46
O=C([O-])C12COC(C[NH2+]C3CC4=C(C3)C3=CC=CC=C3N4)(C1)CCC2	REAL300018693888	0	49	0.0	-74.22	363.87	8.75	-65.47
CC1CN(CC2=CC=CC=C2)CC1[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693889	0	56	0.0	-67.07	403.34	8.29	-58.78
COC1=CC=CC2=C(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)C=CC=C12	REAL300018693890	0	51	0.0	-72.28	380.34	9.16	-63.12
O=C([O-])C12COC(C[NH2+]CC3=CC=NN3CC3CC3)(C1)CCC2	REAL300018693891	0	48	0.0	-71.05	360.51	7.72	-63.33
CC(CCC1=CC=CN=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693892	0	49	0.0	-72.05	362.94	8.06	-63.99
CC(C)C1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693893	0	50	0.0	-68.15	370.54	9.63	-58.52
NS(=O)(=O)C1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)O1	REAL300018693894	0	43	0.0	-78.60	348.54	0.86	-77.74
NS(=O)(=O)C1=CC=C(CNCC23CC(C(=O)[O-])(CO2)CCC3)O1	REAL300018693894	1	42	-1.0	-53.81	345.95	-0.58	-54.39
O=C([O-])C12COC(C[NH2+]C3CC=C(C4=CC=C(F)C=C4)CC3)(C1)CCC2	REAL300018693895	0	52	0.0	-71.52	389.86	10.74	-60.78
O=C([O-])C12COC(C[NH2+]C3CCC4(CCOCC4)CC3)(C1)CCC2	REAL300018693896	0	55	0.0	-68.54	370.11	7.24	-61.30
COC1=CN=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1C	REAL300018693897	0	47	0.0	-71.76	349.68	5.88	-65.88
NC1=C(Cl)C=CC=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693898	0	43	0.0	-70.35	335.76	6.23	-64.12
O=C([O-])C12COC(C[NH2+]CCC3=CC=C(F)C=C3Cl)(C1)CCC2	REAL300018693899	0	44	0.0	-71.17	352.81	8.97	-62.20
O=C([O-])C12COC(C[NH2+]CC3=CC4=CN=CC=C4O3)(C1)CCC2	REAL300018693900	0	43	0.0	-76.81	333.01	6.50	-70.31
O=C([O-])C12COC(C[NH2+]CC3=CC=C(C(F)(F)F)S3)(C1)CCC2	REAL300018693901	0	41	0.0	-75.41	341.86	7.98	-67.43
CC1=C2C=C(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)NC2=CC=C1	REAL300018693902	0	48	0.0	-73.95	363.83	8.26	-65.69
CCOC1CCC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CC1	REAL300018693903	0	51	0.0	-65.73	361.45	7.20	-58.53
O=C([O-])C12COC(C[NH2+]CC3=CSC(C(F)(F)F)=C3)(C1)CCC2	REAL300018693904	0	41	0.0	-73.71	341.76	7.87	-65.84
CCCOC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C(C)=C1	REAL300018693905	0	54	0.0	-69.70	398.62	9.32	-60.38
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1OC1CC1	REAL300018693906	0	53	0.0	-75.87	400.91	8.59	-67.28
O=C([O-])C12COC(C[NH2+]C3CCC4(CCCC4)CC3)(C1)CCC2	REAL300018693907	0	54	0.0	-66.29	367.81	9.21	-57.08
O=C([O-])C12COC(C[NH2+]CC3=CC=C(C(F)F)N=C3)(C1)CCC2	REAL300018693908	0	43	0.0	-76.79	340.56	6.81	-69.98
O=C([O-])C12COC(C[NH2+]C3CCC4=CC=CC=C4CC3)(C1)CCC2	REAL300018693909	0	51	0.0	-67.41	362.45	9.74	-57.67
O=C([O-])C12COC(C[NH2+]CC3=NC=C(Br)S3)(C1)CCC2	REAL300018693910	0	37	0.0	-69.46	317.47	5.55	-63.91
O=C([O-])C12COC(CNCC3=NC=C(Br)S3)(C1)CCC2	REAL300018693910	1	36	-1.0	-48.19	315.04	4.17	-44.02
CCC1(C)CCC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CC1	REAL300018693911	0	53	0.0	-65.85	358.24	8.46	-57.39
O=C([O-])C12COC(C[NH2+]C3CCCC4=CC=CC=C4C3)(C1)CCC2	REAL300018693912	0	51	0.0	-67.66	362.40	9.67	-57.99
CN1C=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C(C(F)F)=N1	REAL300018693913	0	44	0.0	-65.15	343.11	6.35	-58.80
CC([NH2+]CC12CC(C(=O)[O-])(CO1)CCC2)C1CCCCCC1	REAL300018693914	0	53	0.0	-63.69	354.21	8.85	-54.84
CC([NH2+]CC12CC(C(=O)[O-])(CO1)CCC2)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018693915	0	53	0.0	-64.82	396.57	10.06	-54.76
CCC1(CC)CCC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CC1	REAL300018693916	0	56	0.0	-65.88	372.31	8.95	-56.93
O=C([O-])C12COC(C[NH2+]CC3=CC=CC4=C3CCOC4)(C1)CCC2	REAL300018693917	0	49	0.0	-69.65	357.96	7.67	-61.98
O=C([O-])C12COC(C[NH2+]CC3CC3C3=CC=C(F)C=C3)(C1)CCC2	REAL300018693918	0	48	0.0	-73.02	366.70	9.91	-63.11
CC(CC1=COC2=CC=CC=C12)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693919	0	50	0.0	-67.00	374.32	9.42	-57.58
NS(=O)(=O)C1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693920	0	46	0.0	-79.17	364.57	2.65	-76.52
CCCN1N=CC=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693921	0	47	0.0	-71.80	350.33	7.00	-64.80
CC1=CC=C2C=C(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)NC2=C1	REAL300018693922	0	48	0.0	-72.62	364.39	8.32	-64.30
O=C([O-])C12COC(C[NH2+]CC3=C4CCCN4N=C3)(C1)CCC2	REAL300018693923	0	45	0.0	-70.47	337.60	6.31	-64.16
O=C([O-])C12COC(C[NH2+]CC3=NN4CCCC4=C3)(C1)CCC2	REAL300018693924	0	45	0.0	-65.95	337.68	6.23	-59.72
O=C([O-])C12COC(CNCC3=NN4CCCC4=C3)(C1)CCC2	REAL300018693924	1	44	-1.0	-51.52	336.53	5.06	-46.46
O=C([O-])C12COC(C[NH2+]CC3=NC=C(C(F)(F)F)S3)(C1)CCC2	REAL300018693925	0	40	0.0	-73.24	336.48	6.03	-67.21
O=C([O-])C12COC(CNCC3=NC=C(C(F)(F)F)S3)(C1)CCC2	REAL300018693925	1	39	-1.0	-45.62	335.77	4.87	-40.75
O=C([O-])C12COC(C[NH2+]CC3=CC=CC(F)=C3OC(F)F)(C1)CCC2	REAL300018693926	0	45	0.0	-72.67	355.10	7.34	-65.33
CC1=CC=C([N+](=O)[O-])C(C)=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693927	0	49	0.0	-80.86	367.80	9.27	-71.59
O=C([O-])C12COC(C[NH2+]C3CCCCC(C4=CC=CC=C4)C3)(C1)CCC2	REAL300018693928	0	57	0.0	-67.47	399.45	11.04	-56.43
O=C([O-])C12COC(C[NH2+]CC3=CC4=CC=CN=C4O3)(C1)CCC2	REAL300018693929	0	43	0.0	-74.04	333.78	5.18	-68.86
CC1=CC(C2=CC=C(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)C=C2)=CC(C)=C1	REAL300018693930	0	57	0.0	-71.69	427.69	12.45	-59.24
O=C([O-])C12COC(C[NH2+]C3CCCC3C3=CC=C(Cl)C=C3)(C1)CCC2	REAL300018693931	0	51	0.0	-69.70	385.49	10.52	-59.18
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=CC=C1N1C=NC=N1	REAL300018693932	0	50	0.0	-79.63	380.08	11.18	-68.45
CCC1CCCC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CC1	REAL300018693933	0	53	0.0	-65.81	358.98	8.71	-57.10
CC1(C)CCCC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CC1	REAL300018693934	0	53	0.0	-66.83	350.19	8.24	-58.59
CC(C)(C)C1CCCC([NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)CC1	REAL300018693935	0	59	0.0	-65.69	391.32	9.65	-56.04
O=C([O-])C12COC(C[NH2+]CC3=CC4=CC(F)=CC=C4O3)(C1)CCC2	REAL300018693936	0	44	0.0	-75.48	344.69	8.30	-67.18
O=C([O-])C12COC(C[NH2+]CC3=CC=C(OCC(F)F)C=C3)(C1)CCC2	REAL300018693937	0	48	0.0	-75.51	375.04	8.26	-67.25
O=C([O-])C12COC(C[NH2+]CC3=CC4=C(C=C3OC(F)F)OCO4)(C1)CCC2	REAL300018693938	0	48	0.0	-75.30	374.86	5.98	-69.32
COC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C(Br)=C1	REAL300018693939	0	45	0.0	-63.68	356.03	7.61	-56.07
COCC1=CC=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693940	0	48	0.0	-70.42	365.39	7.44	-62.98
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693941	0	51	0.0	-75.77	406.13	10.00	-65.77
CN(C)CC1=NC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=CS1	REAL300018693942	0	48	0.0	-64.68	372.36	4.23	-60.45
CN(C)CC1=NC(CNCC23CC(C(=O)[O-])(CO2)CCC3)=CS1	REAL300018693942	1	47	-1.0	-50.08	370.60	2.94	-47.14
O=C([O-])C12COC(C[NH2+]CC3=CC=C(SC4=CC=CC=C4)C=C3)(C1)CCC2	REAL300018693943	0	52	0.0	-74.65	411.26	11.81	-62.84
CC1=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C(OC(F)F)C=C1C	REAL300018693944	0	51	0.0	-68.93	388.13	8.59	-60.34
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693945	0	58	0.0	-67.63	411.46	8.83	-58.80
CC1=CC=C(CC[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018693946	0	47	0.0	-70.08	354.06	9.19	-60.89
COC1=CC(C)=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1OC	REAL300018693947	0	52	0.0	-72.57	384.37	7.44	-65.13
O=C([O-])C12COC(C[NH2+]CC3=CC=CC=C3C3CC3)(C1)CCC2	REAL300018693948	0	48	0.0	-66.51	354.16	9.72	-56.79
O=C([O-])C12COC(C[NH2+]CC3=CC(Cl)=CC(Cl)=C3[N+](=O)[O-])(C1)CCC2	REAL300018693949	0	43	0.0	-74.37	370.16	9.62	-64.75
CC1=C(Br)C=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)S1	REAL300018693950	0	41	0.0	-69.62	343.58	8.18	-61.44
O=C([O-])C12COC(C[NH2+]CCC3=CC=C(F)C=C3F)(C1)CCC2	REAL300018693951	0	44	0.0	-75.12	344.04	8.58	-66.54
CC1=CC(C)=CC(CC[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693952	0	50	0.0	-69.99	375.45	9.83	-60.16
O=C([O-])C12COC(C[NH2+]CC3=CNN=C3C3=CC=CC(Cl)=C3)(C1)CCC2	REAL300018693953	0	48	0.0	-72.90	384.08	8.03	-64.87
O=C([O-])C12COC(C[NH2+]C3CCCCC3C3=CC=CC=C3Cl)(C1)CCC2	REAL300018693954	0	54	0.0	-61.13	398.30	10.92	-50.21
COC1=CC=C(CC(C)[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C(C)=C1OC	REAL300018693955	0	58	0.0	-72.20	420.96	8.75	-63.45
COC1=CC=C(N2C=C(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)C=N2)C=C1	REAL300018693956	0	52	0.0	-76.99	399.45	8.23	-68.76
CC(CCC1=CSC=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693957	0	47	0.0	-68.31	358.09	8.78	-59.53
COCCC1=CC=C(OCC(C)[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=C1	REAL300018693958	0	58	0.0	-69.86	432.88	8.48	-61.38
CCC(CC1=CC=C(Br)C=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693959	0	50	0.0	-69.93	385.52	10.32	-59.61
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693960	0	51	0.0	-76.34	401.72	10.21	-66.13
O=C([O-])C12COC(C[NH2+]CC3=C(F)C=NC=C3Br)(C1)CCC2	REAL300018693961	0	40	0.0	-65.02	329.69	6.43	-58.59
O=C([O-])C12COC(CNCC3=C(F)C=NC=C3Br)(C1)CCC2	REAL300018693961	1	39	-1.0	-45.02	328.84	5.30	-39.72
O=C([O-])C12COC(C[NH2+]C3CCCC(C4=CC=C(Cl)C=C4)C3)(C1)CCC2	REAL300018693962	0	54	0.0	-68.05	397.57	11.27	-56.78
O=C([O-])C12COC(C[NH2+]C3CCCC3C3=CC=C(C(F)(F)F)C=C3)(C1)CCC2	REAL300018693963	0	54	0.0	-68.53	399.76	11.38	-57.15
O=C([O-])C12COC(C[NH2+]CC3=CNN=C3C3=CSC=C3)(C1)CCC2	REAL300018693964	0	45	0.0	-72.85	357.90	6.53	-66.32
O=C([O-])C12COC(C[NH2+]CC3=CC(C4=CC=CC=N4)=NN3)(C1)CCC2	REAL300018693965	0	47	0.0	-77.74	367.18	5.92	-71.82
CC(CC1=CN(C)N=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693966	0	47	0.0	-69.63	349.22	6.79	-62.84
CN1N=CC2=CC(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)=CN=C21	REAL300018693967	0	46	0.0	-80.97	355.45	6.87	-74.10
CC(CCC1=CC=C(F)C=C1F)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693968	0	50	0.0	-71.92	379.97	9.94	-61.98
CC(C)SC1=CC=CC(Cl)=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693969	0	51	0.0	-58.82	400.23	10.42	-48.40
C[N@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693970	0	62	1.0	-125.38	427.19	11.53	-113.85
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693970	1	62	1.0	-125.68	430.56	11.65	-114.03
CN(CC1=CC=CC=C1)CC(C)(C)C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693970	1	61	0.0	-67.27	432.92	9.83	-57.44
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693971	0	53	0.0	-72.60	402.96	10.70	-61.90
COCC(CC1CCOCC1)[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693972	0	55	0.0	-66.98	389.56	6.08	-60.90
CN1C=C(CCC[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C=N1	REAL300018693973	0	47	0.0	-73.91	356.97	7.07	-66.84
O=C([O-])C12COC(C[NH2+]C3CCCC3C3=CC=CC=C3Cl)(C1)CCC2	REAL300018693974	0	51	0.0	-58.35	381.94	10.42	-47.93
CN1CCN(C2=NC=C(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)C=N2)CC1	REAL300018693975	0	56	0.0	-76.69	414.51	6.02	-70.67
C[NH+]1CCN(C2=NC=C(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)C=N2)CC1	REAL300018693975	1	57	1.0	-114.77	417.41	8.38	-106.39
O=C([O-])C12COC(C[NH2+]C3CC=C(C4=CC=C(Cl)C=C4)CC3)(C1)CCC2	REAL300018693976	0	52	0.0	-70.66	400.17	11.19	-59.47
O=C([O-])C12COC(C[NH2+]CC3=C(C4CC4)N(C4=CC=CC=C4)N=N3)(C1)CCC2	REAL300018693977	0	54	0.0	-68.90	410.04	9.13	-59.77
O=C([O-])C12COC(CNCC3=C(C4CC4)N(C4=CC=CC=C4)N=N3)(C1)CCC2	REAL300018693977	1	53	-1.0	-51.17	409.06	8.02	-43.15
CN1C2=CC=C(C(F)(F)F)C=C2N=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693978	0	50	0.0	-75.02	396.50	9.07	-65.95
O=C([O-])C12COC(C[NH2+]C3CCCC3C3=CC=CC(C(F)(F)F)=C3)(C1)CCC2	REAL300018693979	0	54	0.0	-69.30	407.83	11.02	-58.28
CC1CCC2=C(C1)SC(C[NH2+]CC13CC(C(=O)[O-])(CO1)CCC3)=N2	REAL300018693980	0	50	0.0	-67.45	380.47	8.08	-59.37
CCC1=CN=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)S1	REAL300018693981	0	43	0.0	-67.56	339.31	6.45	-61.11
CCC1=CN=C(CNCC23CC(C(=O)[O-])(CO2)CCC3)S1	REAL300018693981	1	42	-1.0	-49.57	336.74	5.02	-44.55
O=C([O-])C12COC(C[NH2+]CC3=CC=CC=C3N3CCCCC3)(C1)CCC2	REAL300018693982	0	56	0.0	-64.08	405.05	9.74	-54.34
O=C([O-])C12COC(C[NH2+]C3CCC4COCCC4C3)(C1)CCC2	REAL300018693983	0	52	0.0	-65.80	356.33	7.26	-58.54
CC1(C)CC2(CC([NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)C2)CO1	REAL300018693984	0	52	0.0	-69.33	375.17	7.27	-62.06
CC1CC2(CC([NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)C2)CO1	REAL300018693985	0	49	0.0	-68.90	353.98	6.55	-62.35
O=C([O-])C12COC(C[NH2+]C3CCOC4=CC=CC=C4C3)(C1)CCC2	REAL300018693986	0	49	0.0	-70.02	355.62	7.96	-62.06
O=C([O-])C12COC(C[NH2+]C3CCCC4=C(C=CS4)C3)(C1)CCC2	REAL300018693987	0	48	0.0	-69.36	354.85	8.90	-60.46
CN1C=NC2=CC=CC(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)=C21	REAL300018693988	0	47	0.0	-75.43	349.40	8.93	-66.50
COC1=CC=C(C)C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693989	0	48	0.0	-67.17	355.46	7.63	-59.54
O=C([O-])C12COC(C[NH2+]CC3=NOC(C4CCC4)=C3)(C1)CCC2	REAL300018693990	0	47	0.0	-66.53	356.28	7.97	-58.56
O=C([O-])C12COC(CNCC3=NOC(C4CCC4)=C3)(C1)CCC2	REAL300018693990	1	46	-1.0	-46.43	355.29	6.80	-39.63
CC1(C2=CC(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)=NO2)CC1	REAL300018693991	0	47	0.0	-66.69	358.71	7.88	-58.81
CC1(C2=CC(CNCC34CC(C(=O)[O-])(CO3)CCC4)=NO2)CC1	REAL300018693991	1	46	-1.0	-47.40	356.12	6.45	-40.95
CCC1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693992	0	47	0.0	-66.54	344.48	8.96	-57.58
CC1=CC(F)=CC(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)=C1	REAL300018693993	0	44	0.0	-71.07	338.95	8.46	-62.61
CC1=CC=C(C[NH2+]CC23CC(C(=O)[O-])(CO2)CCC3)C(C)=C1C	REAL300018693994	0	50	0.0	-66.10	360.69	9.44	-56.66
CC(C)(C)C1=CC=CC=C1C[NH2+]CC12CC(C(=O)[O-])(CO1)CCC2	REAL300018693995	0	53	0.0	-61.23	363.01	9.88	-51.35
O=C([O-])C12COC(C[NH2+]CC3=CN=C4CCCCCN34)(C1)CCC2	REAL300018693996	0	51	0.0	-73.65	367.20	8.12	-65.53
COC1=CC=C2SC(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)=CC2=C1	REAL300018693997	0	48	0.0	-72.55	377.93	8.50	-64.05
O=C([O-])C12COC(C[NH2+]CC3=CON=C3C3CC3)(C1)CCC2	REAL300018693998	0	44	0.0	-75.63	339.01	7.23	-68.40
O=C([O-])C12COC(C[NH2+]CC3=CC(C4=CC=CC=C4)=NO3)(C1)CCC2	REAL300018693999	0	47	0.0	-79.85	365.96	8.84	-71.01
CCN1CCC2=CC(C[NH2+]CC34CC(C(=O)[O-])(CO3)CCC4)=CC=C21	REAL300018694000	0	53	0.0	-69.64	383.59	7.87	-61.77
CC1(C)CC([NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)CC(C)(C)C1	REAL300018695749	0	49	0.0	-32.15	355.52	7.35	-24.80
O=C([O-])C([NH2+]C1CCC2=CC(Br)=CC=C2C1)C1=CC=CC(O)=C1	REAL300018695750	0	41	0.0	-35.24	343.58	8.17	-27.07
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695751	0	47	0.0	-38.90	375.15	8.24	-30.66
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)C(Cl)=C1OC	REAL300018695752	0	41	-1.0	-53.15	362.48	4.79	-48.36
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C(Cl)=C1OC	REAL300018695752	1	42	0.0	-31.20	361.02	5.85	-25.35
O=C([O-])C(NCC1=CC=C(C2=CC=CS2)C=C1)C1=CC=CC(O)=C1	REAL300018695753	0	40	-1.0	-51.66	354.85	7.64	-44.02
O=C([O-])C(NCC1=CC2=CC=CC=C2S1)C1=CC=CC(O)=C1	REAL300018695754	0	36	-1.0	-54.36	324.85	6.57	-47.79
O=C([O-])C([NH2+]CC1=CC2=CC=CC=C2S1)C1=CC=CC(O)=C1	REAL300018695754	1	37	0.0	-35.45	321.87	7.55	-27.90
CC(C)OC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695755	0	44	0.0	-32.59	354.37	6.90	-25.69
CCCCCCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695756	0	56	0.0	-34.19	445.25	10.23	-23.96
CC(C[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1)CC1=CC=C(C(C)(C)C)C=C1	REAL300018695757	0	55	0.0	-32.27	419.40	10.43	-21.84
O=C([O-])C(NCC1=CSC([N+](=O)[O-])=C1)C1=CC=CC(O)=C1	REAL300018695758	0	32	-1.0	-51.31	307.28	4.88	-46.43
O=C([O-])C([NH2+]CC1=CSC([N+](=O)[O-])=C1)C1=CC=CC(O)=C1	REAL300018695758	1	33	0.0	-37.01	306.45	5.88	-31.13
CC(C)CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695759	0	46	0.0	-32.97	367.60	8.76	-24.21
CC1=CC=C(C2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC(O)=C3)=C2)C=C1	REAL300018695760	0	47	0.0	-34.97	380.10	10.10	-24.87
COC1=CC=C(Br)C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695761	0	37	-1.0	-52.54	332.28	4.96	-47.58
COC1=CC=C(Br)C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695761	1	38	0.0	-27.67	331.32	5.95	-21.72
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1[N+](=O)[O-]	REAL300018695762	0	40	0.0	-40.42	340.60	6.78	-33.64
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)C=C1[N+](=O)[O-]	REAL300018695762	1	39	-1.0	-48.88	342.77	5.81	-43.07
O=C([O-])C([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C1=CC=CC(O)=C1	REAL300018695763	0	34	0.0	-34.36	318.56	7.06	-27.30
O=C([O-])C(NCC1=CC(Cl)=CC(Cl)=C1)C1=CC=CC(O)=C1	REAL300018695763	1	33	-1.0	-44.62	319.51	5.97	-38.65
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695764	0	47	0.0	-33.53	382.48	10.16	-23.37
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)F)=C1)C1=CC=CC(O)=C1	REAL300018695765	0	38	0.0	-35.30	325.66	5.66	-29.64
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1OCC	REAL300018695766	0	48	0.0	-36.50	388.86	7.12	-29.38
CCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)C=C1OCC	REAL300018695766	1	47	-1.0	-52.32	389.70	6.11	-46.21
O=C([O-])C([NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1)C1=CC=CC(O)=C1	REAL300018695767	0	37	0.0	-35.68	336.98	7.46	-28.22
O=C([O-])C(NCC1=CC=C(Cl)C(C(F)(F)F)=C1)C1=CC=CC(O)=C1	REAL300018695767	1	36	-1.0	-48.67	339.14	6.49	-42.18
O=C([O-])C(NCC1=CC=C(F)C=C1Br)C1=CC=CC(O)=C1	REAL300018695768	0	33	-1.0	-47.37	311.88	5.57	-41.80
O=C([O-])C([NH2+]CC1=CC=C(F)C=C1Br)C1=CC=CC(O)=C1	REAL300018695768	1	34	0.0	-32.23	306.46	6.63	-25.60
O=C([O-])C([NH2+]CC1=CC=C2OC(F)(F)OC2=C1)C1=CC=CC(O)=C1	REAL300018695769	0	37	0.0	-40.93	324.70	5.15	-35.78
O=C([O-])C(NCC1=CC=C2OC(F)(F)OC2=C1)C1=CC=CC(O)=C1	REAL300018695769	1	36	-1.0	-46.88	325.50	4.10	-42.78
O=C([O-])C([NH2+]CC1=CC=NC2=CC=CC=C12)C1=CC=CC(O)=C1	REAL300018695770	0	39	0.0	-34.66	320.92	6.27	-28.39
O=C([O-])C([NH2+]CC1=CC=CC(OC(F)(F)F)=C1)C1=CC=CC(O)=C1	REAL300018695771	0	38	0.0	-34.31	331.09	5.84	-28.47
O=C([O-])C(NCC1=CC=CC(OC(F)(F)F)=C1)C1=CC=CC(O)=C1	REAL300018695771	1	37	-1.0	-49.77	333.24	4.87	-44.90
CS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695772	0	40	0.0	-42.39	347.09	3.60	-38.79
CS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695772	1	39	-1.0	-56.96	347.92	2.60	-54.36
COC1=CC=CC=C1C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695773	0	48	0.0	-35.95	392.69	9.08	-26.87
CC(CCOCC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695774	0	47	0.0	-35.66	373.31	7.40	-28.26
O=C([O-])C([NH2+]C1CC(C2=CC=C(Cl)C=C2)C1)C1=CC=CC(O)=C1	REAL300018695775	0	41	0.0	-34.82	342.03	8.15	-26.67
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1)C1=CC=CC(O)=C1	REAL300018695776	0	44	0.0	-35.33	375.42	9.96	-25.37
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1)C1=CC=CC(O)=C1	REAL300018695777	0	44	0.0	-35.42	377.34	10.00	-25.42
O=C([O-])C(NCC1=CC=C(C2=CC=CC(C(F)(F)F)=C2)O1)C1=CC=CC(O)=C1	REAL300018695778	0	43	-1.0	-50.98	386.52	7.97	-43.01
CN1C2=CC=CC=C2N=C1CNC(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695779	0	39	-1.0	-58.77	333.89	5.38	-53.39
O=C([O-])C([NH2+]CC1=CSC(Br)=C1)C1=CC=CC(O)=C1	REAL300018695780	0	31	0.0	-32.99	296.75	5.72	-27.27
O=C([O-])C(NCC1=CSC(Br)=C1)C1=CC=CC(O)=C1	REAL300018695780	1	30	-1.0	-44.70	297.68	4.65	-40.05
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1OCC1=CC=CN=C1	REAL300018695781	0	51	0.0	-40.06	420.43	7.43	-32.63
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)C=C1OCC1=CC=CN=C1	REAL300018695781	1	50	-1.0	-53.33	422.59	6.46	-46.87
O=C([O-])C([NH2+]CC1=CC=C(N2CCCC2)N=C1)C1=CC=CC(O)=C1	REAL300018695782	0	45	0.0	-36.28	358.41	5.93	-30.35
O=C([O-])C(NCC1=CC=C(N2CCCC2)N=C1)C1=CC=CC(O)=C1	REAL300018695782	1	44	-1.0	-53.61	361.37	4.93	-48.68
CS(=O)(=O)NC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695783	0	42	0.0	-39.87	359.99	2.79	-37.08
CS(=O)(=O)NC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695783	1	41	-1.0	-53.73	360.82	1.79	-51.94
O=C([O-])C([NH2+]CC1=CC=CC2=C1OC(F)(F)O2)C1=CC=CC(O)=C1	REAL300018695784	0	37	0.0	-30.86	324.03	5.11	-25.75
O=C([O-])C(NCC1=CC=CC2=C1OC(F)(F)O2)C1=CC=CC(O)=C1	REAL300018695784	1	36	-1.0	-54.02	325.48	4.08	-49.94
CC1(C)CCC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC(O)=C3)=CC=C2O1	REAL300018695785	0	48	0.0	-34.33	377.02	7.90	-26.43
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695786	0	49	0.0	-32.08	361.33	8.90	-23.18
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1)C1=CC=CC(O)=C1	REAL300018695787	0	43	0.0	-36.34	355.65	7.72	-28.62
O=C([O-])C([NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1)C1=CC=CC(O)=C1	REAL300018695788	0	43	0.0	-37.27	353.89	7.67	-29.60
C[NH+]1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC(O)=C3)C=C2)CC1	REAL300018695789	0	52	1.0	-71.22	398.53	7.17	-64.05
CN1CCN(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC(O)=C3)C=C2)CC1	REAL300018695789	1	51	0.0	-34.12	394.31	4.75	-29.37
O=C([O-])C([NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1)C1=CC=CC(O)=C1	REAL300018695790	0	43	0.0	-36.04	366.43	4.54	-31.50
O=C([O-])C([NH2+]C1CCN(C2=CN=CC=N2)CC1)C1=CC=CC(O)=C1	REAL300018695791	0	44	0.0	-38.53	344.28	3.83	-34.70
O=C([O-])C([NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1)C1=CC=CC(O)=C1	REAL300018695792	0	49	0.0	-34.91	394.39	7.13	-27.78
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=C2Cl)CC1)C1=CC=CC(O)=C1	REAL300018695793	0	49	0.0	-31.66	393.94	7.07	-24.59
O=C([O-])C([NH2+]C1CCN(CC2=CC=CC=N2)CC1)C1=CC=CC(O)=C1	REAL300018695794	0	48	0.0	-32.74	372.21	4.57	-28.17
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC=CC(O)=C1	REAL300018695795	0	41	0.0	-36.36	349.73	7.30	-29.06
O=C([O-])C(NCC1=CN(C2=CC=C(F)C=C2)N=C1)C1=CC=CC(O)=C1	REAL300018695795	1	40	-1.0	-49.99	351.38	6.33	-43.66
O=C([O-])C([NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=CC=CC(O)=C1	REAL300018695796	0	41	0.0	-35.91	360.04	7.75	-28.16
O=C([O-])C(NCC1=CN(C2=CC=C(Cl)C=C2)N=C1)C1=CC=CC(O)=C1	REAL300018695796	1	40	-1.0	-50.49	363.01	6.76	-43.73
CC(C)(C)N1C=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=N1	REAL300018695797	0	43	0.0	-34.69	347.85	5.87	-28.82
CC(C)(C)N1C=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)C=N1	REAL300018695797	1	42	-1.0	-49.65	348.80	4.78	-44.87
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=CC(C)=C1OCC1=CC=CC=N1	REAL300018695798	0	53	0.0	-34.35	430.94	9.14	-25.21
O=C([O-])C([NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)C1=CC=CC(O)=C1	REAL300018695799	0	41	0.0	-36.54	357.33	6.77	-29.77
O=C([O-])C([NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1)C1=CC=CC(O)=C1	REAL300018695800	0	54	1.0	-67.74	418.21	9.05	-58.69
O=C([O-])C(NCC1=CC=C(C2=CC=CC(Cl)=C2)S1)C1=CC=CC(O)=C1	REAL300018695801	0	40	-1.0	-49.60	371.82	8.36	-41.24
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC(Cl)=C2)S1)C1=CC=CC(O)=C1	REAL300018695801	1	41	0.0	-37.46	370.98	9.37	-28.09
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=CC=C1OCC(F)(F)F	REAL300018695802	0	45	0.0	-38.62	385.25	6.63	-31.99
COC1=CC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=CC=C1OCC(F)(F)F	REAL300018695802	1	44	-1.0	-52.86	387.41	5.65	-47.21
O=C([O-])C([NH2+]CC1=CN=C(N2CCCC2)N=C1)C1=CC=CC(O)=C1	REAL300018695803	0	44	0.0	-37.26	354.10	5.92	-31.34
O=C([O-])C(NCC1=CN=C(N2CCCC2)N=C1)C1=CC=CC(O)=C1	REAL300018695803	1	43	-1.0	-46.48	355.06	4.84	-41.64
O=C([O-])C([NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1)C1=CC=CC(O)=C1	REAL300018695804	0	47	0.0	-37.12	390.62	7.54	-29.58
O=C([O-])C([NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1)C1=CC=CC(O)=C1	REAL300018695805	0	47	0.0	-35.26	388.52	7.61	-27.65
C[NH+](C)CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695806	0	50	1.0	-68.26	392.71	7.69	-60.57
O=C([O-])C([NH2+]CC1=CC(Br)=C2OCCOC2=C1)C1=CC=CC(O)=C1	REAL300018695807	0	40	0.0	-36.77	349.32	5.84	-30.93
O=C([O-])C(NCC1=CC(Br)=C2OCCOC2=C1)C1=CC=CC(O)=C1	REAL300018695807	1	39	-1.0	-53.05	352.29	4.84	-48.21
O=C([O-])C([NH2+]CC1=CC=C(N2C=CC(C(F)(F)F)=N2)C=C1)C1=CC=CC(O)=C1	REAL300018695808	0	44	0.0	-39.02	385.93	8.24	-30.78
COCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695809	0	45	0.0	-35.93	370.09	5.54	-30.39
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1Cl	REAL300018695810	0	38	0.0	-34.87	331.93	5.93	-28.94
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)C=C1Cl	REAL300018695810	1	37	-1.0	-52.00	333.02	4.87	-47.13
O=C([O-])C([NH2+]CC1=CC2=CC(Br)=CC=C2OC1)C1=CC=CC(O)=C1	REAL300018695811	0	40	0.0	-34.70	351.85	7.13	-27.57
O=C([O-])C([NH2+]CC1=CC2=CC(Cl)=CC(Cl)=C2OC1)C1=CC=CC(O)=C1	REAL300018695812	0	40	0.0	-36.50	363.38	7.57	-28.93
O=C([O-])C(NCC1=CSC(C2=CC=CC=N2)=N1)C1=CC=CC(O)=C1	REAL300018695813	0	38	-1.0	-61.88	345.23	3.89	-57.99
COC1=NC=C(Br)C=C1CNC(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695814	0	36	-1.0	-47.03	333.14	2.35	-44.68
COC1=NC=C(Br)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695814	1	37	0.0	-32.54	333.46	3.45	-29.09
O=C([O-])C(NCC1=CC=C(Br)C=N1)C1=CC=CC(O)=C1	REAL300018695815	0	32	-1.0	-50.29	302.18	3.77	-46.52
O=C([O-])C([NH2+]CC1=CC=C(Br)C=N1)C1=CC=CC(O)=C1	REAL300018695815	1	33	0.0	-28.64	302.70	4.85	-23.79
O=C([O-])C(NCC1=CN=C(N2CCOCC2)S1)C1=CC=CC(O)=C1	REAL300018695816	0	42	-1.0	-46.86	359.60	2.31	-44.55
O=C([O-])C([NH2+]CC1=CC=CC2=NC=CC=C12)C1=CC=CC(O)=C1	REAL300018695817	0	39	0.0	-35.38	322.50	6.33	-29.05
O=C([O-])C([NH2+]CC1=CC=CC(OCC(F)(F)F)=C1)C1=CC=CC(O)=C1	REAL300018695818	0	41	0.0	-36.37	356.02	6.74	-29.63
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCO2)C1=CC=CC(O)=C1	REAL300018695819	0	40	0.0	-30.98	327.39	5.22	-25.76
O=C([O-])C(NCC1=CC=CC2=C1OCCO2)C1=CC=CC(O)=C1	REAL300018695819	1	39	-1.0	-52.03	329.00	4.19	-47.84
O=C([O-])C([NH2+]CC1=CC=CC2=C1OCCCO2)C1=CC=CC(O)=C1	REAL300018695820	0	43	0.0	-30.30	346.69	6.04	-24.26
O=C([O-])C(NCC1=CC=CC2=C1OCCCO2)C1=CC=CC(O)=C1	REAL300018695820	1	42	-1.0	-53.38	347.69	4.97	-48.41
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Cl)=C2)C1)C1=CC=CC(O)=C1	REAL300018695821	0	41	0.0	-35.51	346.27	8.38	-27.13
O=C([O-])C([NH2+]C1CC(C2=CC=CC(Br)=C2)C1)C1=CC=CC(O)=C1	REAL300018695822	0	41	0.0	-35.51	350.84	8.47	-27.04
O=C([O-])C([NH2+]C1CC(C2=CC=CC=C2Cl)C1)C1=CC=CC(O)=C1	REAL300018695823	0	41	0.0	-31.55	339.36	8.13	-23.42
O=C([O-])C([NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=CC(O)=C1	REAL300018695824	0	42	0.0	-37.95	353.64	7.30	-30.65
O=C([O-])C(NCC1=CN=C(C2=CC=CC=C2)N=C1)C1=CC=CC(O)=C1	REAL300018695824	1	41	-1.0	-50.09	356.38	6.38	-43.71
O=C([O-])C([NH2+]CC1=CN=C(N2CCOCC2)N=C1)C1=CC=CC(O)=C1	REAL300018695825	0	45	0.0	-36.63	364.58	4.46	-32.17
O=C([O-])C(NCC1=CN=C(N2CCOCC2)N=C1)C1=CC=CC(O)=C1	REAL300018695825	1	44	-1.0	-46.07	364.19	3.34	-42.73
CCCOC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695826	0	44	0.0	-33.71	359.29	7.10	-26.61
C#CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695827	0	43	0.0	-35.56	365.03	7.63	-27.93
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=CS1)C1=CC=CC(O)=C1	REAL300018695828	0	40	-1.0	-51.89	353.53	7.60	-44.29
O=C([O-])C([NH2+]CC1=CC(C2=CC=CC=C2)=CS1)C1=CC=CC(O)=C1	REAL300018695828	1	41	0.0	-31.13	352.47	8.66	-22.47
O=C([O-])C([NH2+]CC1=CC=C(F)C(C2=CC=CS2)=C1)C1=CC=CC(O)=C1	REAL300018695829	0	41	0.0	-35.65	361.80	8.82	-26.83
CC1=C2C=C(C[NH2+]C(C(=O)[O-])C3=CC=CC(O)=C3)C=NC2=NN1	REAL300018695830	0	39	0.0	-39.60	328.16	4.57	-35.03
CC1=C2C=C(CNC(C(=O)[O-])C3=CC=CC(O)=C3)C=NC2=NN1	REAL300018695830	1	38	-1.0	-60.66	330.53	3.55	-57.11
O=C([O-])C([NH2+]CC1=CC=CC(OC2CCCC2)=C1)C1=CC=CC(O)=C1	REAL300018695831	0	48	0.0	-33.42	379.18	8.24	-25.18
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)S1	REAL300018695832	0	37	-1.0	-49.25	327.67	3.87	-45.38
CC(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695833	0	44	0.0	-33.81	355.68	6.93	-26.88
CC1=CC=C(C2=NC(CNC(C(=O)[O-])C3=CC=CC(O)=C3)=CS2)C=C1	REAL300018695834	0	42	-1.0	-49.29	372.29	6.42	-42.87
CC(C)C1=NC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=CS1	REAL300018695835	0	38	-1.0	-57.19	333.91	4.08	-53.11
O=C([O-])C(NCC1=CSC(C2CC2)=N1)C1=CC=CC(O)=C1	REAL300018695836	0	36	-1.0	-51.04	323.93	4.25	-46.79
O=C([O-])C([NH2+]CC1=CC=CC(OCC2=CC=CC=C2F)=C1)C1=CC=CC(O)=C1	REAL300018695837	0	48	0.0	-34.33	401.39	9.52	-24.81
O=C([O-])C(NCC1=CSC(COC2=CC=CC=C2)=N1)C1=CC=CC(O)=C1	REAL300018695838	0	43	-1.0	-60.87	383.88	5.35	-55.52
CC(CCC1=CC=CC(F)=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695839	0	43	0.0	-35.99	345.77	8.20	-27.79
CC1=CC=CC(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695840	0	46	0.0	-33.10	360.76	8.80	-24.30
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695841	0	46	0.0	-36.64	378.09	9.12	-27.52
CC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695842	0	46	0.0	-33.00	364.67	8.86	-24.14
O=C([O-])C([NH2+]C1CCN(CC2=C(F)C=CC=C2Cl)CC1)C1=CC=CC(O)=C1	REAL300018695843	0	49	0.0	-32.65	392.34	6.83	-25.82
CC(C1=CC=CC=C1)N1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C1	REAL300018695844	0	49	0.0	-33.02	381.91	6.63	-26.39
O=C([O-])C(NC1CC[NH+](CC2CC2)CC1)C1=CC=CC(O)=C1	REAL300018695845	0	46	0.0	-54.01	349.28	6.29	-47.72
O=C([O-])C([NH2+]C1CC[NH+](CC2CC2)CC1)C1=CC=CC(O)=C1	REAL300018695845	1	47	1.0	-77.95	351.47	7.43	-70.52
CC1=CC=C(OCC2=NC(CNC(C(=O)[O-])C3=CC=CC(O)=C3)=CS2)C=C1	REAL300018695846	0	46	-1.0	-60.36	403.98	6.04	-54.32
CC(C)=CCOC1=CC=C(CCC(C)[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695847	0	57	0.0	-35.95	442.25	10.35	-25.60
CC(C)(C)C1=NC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=CS1	REAL300018695848	0	41	-1.0	-48.04	352.60	4.54	-43.50
O=C([O-])C(NCC1=CSC(C2=CSC=C2)=N1)C1=CC=CC(O)=C1	REAL300018695849	0	36	-1.0	-58.46	343.33	4.75	-53.71
O=C([O-])C(NCC1=CC=C(C2=CC=CC(F)=C2)S1)C1=CC=CC(O)=C1	REAL300018695850	0	40	-1.0	-50.49	361.75	7.87	-42.62
O=C([O-])C([NH2+]CC1=CC=C(C2=CC=CC(F)=C2)S1)C1=CC=CC(O)=C1	REAL300018695850	1	41	0.0	-38.49	360.66	8.92	-29.57
O=C([O-])C([NH2+]C1CCN(C2=CC=C(F)C=C2F)CC1)C1=CC=CC(O)=C1	REAL300018695851	0	46	0.0	-34.15	368.70	6.69	-27.46
O=C([O-])C([NH2+]CC1=CC2=NC=CN=C2C=C1)C1=CC=CC(O)=C1	REAL300018695852	0	38	0.0	-40.52	321.13	4.46	-36.06
O=C([O-])C(NCC1=CN2C=C(Cl)C=CC2=N1)C1=CC=CC(O)=C1	REAL300018695853	0	36	-1.0	-60.23	330.92	6.10	-54.13
O=C([O-])C([NH2+]CC1=CN2C=C(Cl)C=CC2=N1)C1=CC=CC(O)=C1	REAL300018695853	1	37	0.0	-39.36	328.79	7.05	-32.31
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)S1	REAL300018695854	0	41	-1.0	-50.42	354.33	4.80	-45.62
CC(C)C[NH+]1CCC(NC(C(=O)[O-])C2=CC=CC(O)=C2)CC1	REAL300018695855	0	48	0.0	-57.01	362.35	6.49	-50.52
CC(C)C[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)CC1	REAL300018695855	1	49	1.0	-78.40	360.38	7.36	-71.04
CC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC=CC(O)=C3)S2)C=C1	REAL300018695856	0	43	-1.0	-47.37	375.30	8.41	-38.96
CC1=CC=C(C2=CC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC(O)=C3)S2)C=C1	REAL300018695856	1	44	0.0	-35.83	375.65	9.53	-26.30
COC1=C(Cl)C=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695857	0	37	-1.0	-48.87	350.07	5.43	-43.44
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695857	1	38	0.0	-30.29	348.65	6.51	-23.78
C#CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695858	0	40	0.0	-36.28	343.54	6.86	-29.42
CCC(CCC1=CC=C(Br)C=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695859	0	46	0.0	-33.63	367.31	9.08	-24.55
O=C([O-])C([NH2+]CC1=CC=C(OC2=CC(F)=CC(F)=C2)C=C1)C1=CC=CC(O)=C1	REAL300018695860	0	45	0.0	-35.35	387.73	9.08	-26.27
CCOC1=C(OC)C=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1OC	REAL300018695861	0	49	0.0	-36.46	398.87	6.11	-30.35
CCOC1=C(OC)C=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)C=C1OC	REAL300018695861	1	48	-1.0	-52.44	399.90	5.10	-47.34
O=C([O-])C([NH2+]C1CCN(CC2=CC=NC=C2)CC1)C1=CC=CC(O)=C1	REAL300018695862	0	48	0.0	-33.64	372.53	4.85	-28.79
CC(C)(C)[NH+]1CCC(NC(C(=O)[O-])C2=CC=CC(O)=C2)CC1	REAL300018695863	0	48	0.0	-54.87	352.50	5.74	-49.13
CC(C)(C)[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)CC1	REAL300018695863	1	49	1.0	-74.83	350.72	6.68	-68.15
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=CC=C1SC	REAL300018695864	0	42	0.0	-36.31	355.32	6.42	-29.89
COC1=CC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=CC=C1SC	REAL300018695864	1	41	-1.0	-51.87	356.40	5.36	-46.51
CCC(C)OC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=CC=C1OC	REAL300018695865	0	51	0.0	-35.93	404.36	7.58	-28.35
CCC(C)OC1=CC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=CC=C1OC	REAL300018695865	1	50	-1.0	-52.68	406.77	6.55	-46.13
C=C(C)COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=CC=C1OC	REAL300018695866	0	49	0.0	-36.84	398.00	7.52	-29.32
C=C(C)COC1=CC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=CC=C1OC	REAL300018695866	1	48	-1.0	-52.86	400.40	6.49	-46.37
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1OCCC(C)C	REAL300018695867	0	54	0.0	-36.26	427.56	8.30	-27.96
COC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)C=C1OCCC(C)C	REAL300018695867	1	53	-1.0	-52.62	428.41	7.30	-45.32
O=C([O-])C([NH2+]C1CCN(CCN2CCOCC2)CC1)C1=CC=CC(O)=C1	REAL300018695868	0	55	0.0	-33.55	407.07	2.15	-31.40
CCOCC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=CC=C1OC	REAL300018695869	0	48	0.0	-32.67	389.99	6.29	-26.38
O=C([O-])C(NCC1=CC(C2=CC=CC=C2)=NN1)C1=CC=CC(O)=C1	REAL300018695870	0	40	-1.0	-47.89	345.44	4.90	-42.99
CCOC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=CC=C1OCC(F)(F)F	REAL300018695871	0	48	0.0	-38.59	407.11	7.55	-31.04
CCOC1=CC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=CC=C1OCC(F)(F)F	REAL300018695871	1	47	-1.0	-53.00	409.27	6.58	-46.42
CCCC(CC1=CC=CC=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695872	0	46	0.0	-36.20	358.67	8.73	-27.47
O=C([O-])C(NCC1=CN(C2=CC=CC=C2)N=N1)C1=CC=CC(O)=C1	REAL300018695873	0	39	-1.0	-57.97	338.94	4.80	-53.17
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CS1)C1=CC=CC(O)=C1	REAL300018695874	0	39	-1.0	-57.52	350.58	5.79	-51.73
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695875	0	46	0.0	-34.95	380.70	9.15	-25.80
C=CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1Cl	REAL300018695876	0	42	0.0	-34.79	366.69	7.44	-27.35
C=CCOC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)C=C1Cl	REAL300018695876	1	41	-1.0	-51.83	367.77	6.38	-45.45
O=C([O-])C(NCC1=CN=C(C2=CC=CC=C2)S1)C1=CC=CC(O)=C1	REAL300018695877	0	39	-1.0	-47.98	351.09	5.98	-42.00
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=C2OC(C)CC2=C1	REAL300018695878	0	46	0.0	-33.13	371.52	5.92	-27.21
COC1=CC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=C2OC(C)CC2=C1	REAL300018695878	1	45	-1.0	-57.77	373.92	4.89	-52.88
CN1N=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)C2=CC=CC=C21	REAL300018695879	0	39	-1.0	-52.72	335.98	4.89	-47.83
CN(C)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1F	REAL300018695880	0	42	0.0	-34.64	345.99	5.59	-29.05
O=C([O-])C(NCC1=NC=CN1CC(F)(F)F)C1=CC=CC(O)=C1	REAL300018695881	0	36	-1.0	-60.11	324.66	4.53	-55.58
CC1CCCCC1[NH+]1CCC(NC(C(=O)[O-])C2=CC=CC(O)=C2)CC1	REAL300018695882	0	55	0.0	-52.65	391.93	7.88	-44.77
CC1CCCCC1[NH+]1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)CC1	REAL300018695882	1	56	1.0	-76.91	388.64	8.72	-68.19
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695883	0	49	0.0	-34.18	390.48	9.70	-24.48
O=C([O-])C(NCC1=CSC(C2=CC=C3OCOC3=C2)=N1)C1=CC=CC(O)=C1	REAL300018695884	0	42	-1.0	-57.09	377.04	4.51	-52.58
CC1(C)CC2=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC(O)=C3)=CC=C2O1	REAL300018695885	0	45	0.0	-35.47	363.82	7.33	-28.14
O=C([O-])C(NCC1=COC(C2=CC=CC=C2)=N1)C1=CC=CC(O)=C1	REAL300018695886	0	39	-1.0	-50.70	343.90	3.50	-47.20
O=C([O-])C(NCC1=CSC(C2=CC=CS2)=N1)C1=CC=CC(O)=C1	REAL300018695887	0	36	-1.0	-55.34	341.44	4.79	-50.55
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=CC(C(F)(F)F)=C1	REAL300018695888	0	41	0.0	-33.94	353.32	6.34	-27.60
COC1=CC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=CC(C(F)(F)F)=C1	REAL300018695888	1	40	-1.0	-49.44	355.45	5.38	-44.06
O=C([O-])C(NCC1=CC=C(Br)C=C1Cl)C1=CC=CC(O)=C1	REAL300018695889	0	33	-1.0	-48.31	323.19	6.06	-42.25
O=C([O-])C([NH2+]CC1=CC=C(Br)C=C1Cl)C1=CC=CC(O)=C1	REAL300018695889	1	34	0.0	-31.93	316.85	7.04	-24.89
CN(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)N1C	REAL300018695890	0	41	-1.0	-51.07	345.88	4.15	-46.92
O=C([O-])C(NCC1=NC(C2=CC=CC=C2)=CN1)C1=CC=CC(O)=C1	REAL300018695891	0	40	-1.0	-49.39	344.96	5.28	-44.11
CC(C)COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695892	0	47	0.0	-33.61	377.43	7.74	-25.87
COCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695893	0	45	0.0	-36.42	371.38	5.58	-30.84
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695894	0	43	0.0	-40.48	362.24	8.61	-31.87
O=C([O-])C([NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1)C1=CC=CC(O)=C1	REAL300018695895	0	38	0.0	-36.74	341.69	6.20	-30.54
O=C([O-])C(NCC1=CC=C(OC(F)F)C(Cl)=C1)C1=CC=CC(O)=C1	REAL300018695895	1	37	-1.0	-51.14	342.77	5.14	-46.00
O=C([O-])C(NCC1=CSC(C2=CC=CC([N+](=O)[O-])=C2)=N1)C1=CC=CC(O)=C1	REAL300018695896	0	41	-1.0	-54.94	379.18	6.52	-48.42
CC1=CC(N(C)C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695897	0	45	0.0	-32.32	353.72	7.09	-25.23
COC1=CC2=C(C=C1CNC(C(=O)[O-])C1=CC=CC(O)=C1)OCO2	REAL300018695898	0	40	-1.0	-53.09	341.96	3.01	-50.08
COC1=CC2=C(C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1)OCO2	REAL300018695898	1	41	0.0	-33.41	338.65	4.03	-29.38
COC1=CC(Cl)=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)C=C1OC	REAL300018695899	0	41	-1.0	-50.70	358.19	4.69	-46.01
COC1=CC(Cl)=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1OC	REAL300018695899	1	42	0.0	-35.28	355.71	5.73	-29.55
CC(C)COC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695900	0	47	0.0	-33.44	379.37	7.80	-25.64
O=C([O-])C([NH2+]CC1=CC=C(OCCN2CCOCC2)C=C1)C1=CC=CC(O)=C1	REAL300018695901	0	54	0.0	-36.10	426.43	4.93	-31.17
O=C([O-])C([NH2+]CC1=CC=C(F)C2=CC=CC=C12)C1=CC=CC(O)=C1	REAL300018695902	0	40	0.0	-33.96	332.93	8.25	-25.71
C=CCOC1=C(Cl)C=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1OC	REAL300018695903	0	46	0.0	-33.77	398.56	7.41	-26.36
C=CCOC1=C(Cl)C=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)C=C1OC	REAL300018695903	1	45	-1.0	-44.62	399.36	6.36	-38.26
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1CN1C=CC=N1	REAL300018695904	0	48	0.0	-37.40	397.32	7.03	-30.37
CC1(C)CC2=CC=CC(C[NH2+]C(C(=O)[O-])C3=CC=CC(O)=C3)=C2O1	REAL300018695905	0	45	0.0	-33.28	362.40	7.26	-26.02
CC1(C)CC2=CC=CC(CNC(C(=O)[O-])C3=CC=CC(O)=C3)=C2O1	REAL300018695905	1	44	-1.0	-56.15	363.30	6.19	-49.96
O=C([O-])C(NCC1=NC2=C(CCCC2)S1)C1=CC=CC(O)=C1	REAL300018695906	0	39	-1.0	-54.97	335.76	4.82	-50.15
O=C([O-])C(NCC1=CC=NC=C1Br)C1=CC=CC(O)=C1	REAL300018695907	0	32	-1.0	-47.63	298.44	3.84	-43.79
O=C([O-])C([NH2+]CC1=CC=NC=C1Br)C1=CC=CC(O)=C1	REAL300018695907	1	33	0.0	-34.45	294.88	4.82	-29.63
O=C([O-])C([NH2+]CC1=CC(F)=CC(Br)=C1)C1=CC=CC(O)=C1	REAL300018695908	0	34	0.0	-33.14	314.12	6.76	-26.38
O=C([O-])C(NCC1=CC(F)=CC(Br)=C1)C1=CC=CC(O)=C1	REAL300018695908	1	33	-1.0	-43.06	313.60	5.69	-37.37
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695909	0	40	0.0	-31.84	333.80	8.19	-23.65
O=C([O-])C([NH2+]CC1=CC=CC(N2C=CC=N2)=C1)C1=CC=CC(O)=C1	REAL300018695910	0	41	0.0	-34.25	342.84	7.21	-27.04
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2C=C1)C1=CC=CC(O)=C1	REAL300018695911	0	39	0.0	-35.87	327.41	6.55	-29.32
CC1=C(Br)SC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695912	0	34	0.0	-34.88	315.98	6.45	-28.43
CC1=C(Br)SC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695912	1	33	-1.0	-43.48	317.56	5.39	-38.09
O=C([O-])C(NCC1=CC2=CC(Br)=CC=C2O1)C1=CC=CC(O)=C1	REAL300018695913	0	36	-1.0	-47.25	336.41	6.21	-41.04
CS(=O)(=O)N1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)CC1	REAL300018695914	0	42	0.0	-46.98	338.12	1.81	-45.17
COC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695915	0	38	0.0	-34.74	320.40	5.39	-29.35
COC1=CC(F)=CC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695915	1	37	-1.0	-51.62	323.36	4.40	-47.22
CC(C)(C)C1=NC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=N1	REAL300018695916	0	44	0.0	-34.01	356.72	6.00	-28.01
CC(C)(C)C1=NC=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)C=N1	REAL300018695916	1	43	-1.0	-48.59	359.09	4.99	-43.60
COC1=CC=CC=C1N1CCC([NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)CC1	REAL300018695917	0	50	0.0	-35.37	387.19	5.99	-29.38
CC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C(Cl)=C1	REAL300018695918	0	37	0.0	-31.24	319.62	7.18	-24.06
CC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)C(Cl)=C1	REAL300018695918	1	36	-1.0	-51.74	323.29	6.11	-45.63
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=CC(O)=C1	REAL300018695919	0	36	0.0	-41.03	325.75	7.09	-33.94
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C(Cl)=C1)C1=CC=CC(O)=C1	REAL300018695919	1	35	-1.0	-45.19	328.16	6.07	-39.12
O=C([O-])C([NH2+]CCC1=CC=CC(Cl)=C1)C1=CC=CC(O)=C1	REAL300018695920	0	37	0.0	-40.11	323.33	7.33	-32.78
O=C([O-])C([NH2+]CC1=CC=CC(OCCCC2=CC=CC=C2)=C1)C1=CC=CC(O)=C1	REAL300018695921	0	54	0.0	-35.11	439.37	10.88	-24.23
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=CC=C1OC1=CC=CN=C1	REAL300018695922	0	47	0.0	-36.84	390.38	7.92	-28.92
CC(CC1=CC=C(F)C=C1Br)[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695923	0	40	0.0	-31.41	335.76	8.30	-23.11
CC1=CC=C(C2=NC=C(CNC(C(=O)[O-])C3=CC=CC(O)=C3)S2)C=C1	REAL300018695924	0	42	-1.0	-50.82	373.67	6.77	-44.05
O=C([O-])C([NH2+]CC1=CC(Cl)=CC2=CC=CN=C21)C1=CC=CC(O)=C1	REAL300018695925	0	39	0.0	-32.06	341.57	7.08	-24.98
O=C([O-])C([NH2+]CC1=C(Cl)C=CC2=CC=CN=C21)C1=CC=CC(O)=C1	REAL300018695926	0	39	0.0	-30.83	340.13	7.01	-23.82
O=C([O-])C(NCC1=C(Cl)C=CC2=CC=CN=C21)C1=CC=CC(O)=C1	REAL300018695926	1	38	-1.0	-56.01	338.45	5.90	-50.11
CS(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695927	0	39	0.0	-45.93	338.63	4.67	-41.26
CS(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695927	1	38	-1.0	-58.52	339.43	3.69	-54.83
O=C([O-])C(NCC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=CC(O)=C1	REAL300018695928	0	35	-1.0	-47.82	330.10	6.11	-41.71
O=C([O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl)C1=CC=CC(O)=C1	REAL300018695928	1	36	0.0	-38.42	326.43	7.18	-31.24
O=C([O-])C(NCC1=CC=C(C2=C(F)C=CC=C2F)O1)C1=CC=CC(O)=C1	REAL300018695929	0	40	-1.0	-56.47	360.76	7.02	-49.45
CC1=CC(F)=CC=C1C1=CC=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)O1	REAL300018695930	0	43	-1.0	-53.66	373.33	7.70	-45.96
CCC1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC=CC(O)=C3)O2)C=C1	REAL300018695931	0	46	-1.0	-52.89	389.16	8.29	-44.60
O=C([O-])C([NH2+]CC1=CC=C2CCCCC2=C1)C1=CC=CC(O)=C1	REAL300018695932	0	44	0.0	-30.69	347.80	8.54	-22.15
O=C([O-])C([NH2+]C1CCC(C2CCCCC2)CC1)C1=CC=CC(O)=C1	REAL300018695933	0	53	0.0	-28.95	375.63	9.25	-19.70
COC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1C(C)(C)C	REAL300018695934	0	50	0.0	-33.39	385.75	8.03	-25.36
CC(C)(C)OC1=CC=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695935	0	47	0.0	-33.54	365.49	7.18	-26.36
NS(=O)(=O)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695936	0	39	0.0	-39.67	339.33	1.00	-38.67
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695936	1	38	-1.0	-56.45	341.45	0.05	-56.40
O=C([O-])C([NH2+]C1CCC2=CC=CC(Cl)=C2C1)C1=CC=CC(O)=C1	REAL300018695937	0	41	0.0	-34.91	336.55	7.99	-26.92
CCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C(C)=C1	REAL300018695938	0	44	0.0	-32.94	352.57	6.91	-26.03
COC1=CC(C)=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695939	0	41	0.0	-31.78	335.97	6.10	-25.68
COC1=CC(C)=CC=C1CNC(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695939	1	40	-1.0	-55.63	337.32	5.03	-50.60
NC1=C(Cl)C=C(Cl)C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695940	0	36	0.0	-33.36	328.07	5.17	-28.19
NC1=C(Cl)C=C(Cl)C=C1CNC(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695940	1	35	-1.0	-42.68	330.14	4.03	-38.65
O=C([O-])C([NH2+]C1CCC(C2=CC=C(F)C=C2)C1)C1=CC=CC(O)=C1	REAL300018695941	0	44	0.0	-36.66	350.71	8.39	-28.27
COCC1=CSC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695942	0	37	-1.0	-50.78	332.76	3.90	-46.88
CCCC1=CC=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)S1	REAL300018695943	0	39	-1.0	-52.48	342.54	6.48	-46.00
CCCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)S1	REAL300018695943	1	40	0.0	-33.75	341.49	7.54	-26.21
CC1=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=CC=C1[N+](=O)[O-]	REAL300018695944	0	39	0.0	-39.33	318.87	7.02	-32.31
CC1=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)C=CC=C1[N+](=O)[O-]	REAL300018695944	1	38	-1.0	-51.72	322.78	6.22	-45.50
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=CC=C1Br	REAL300018695945	0	37	0.0	-32.48	325.93	7.27	-25.21
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=CC=C1Cl	REAL300018695946	0	38	0.0	-36.45	331.93	5.93	-30.52
COC1=CC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=CC=C1Cl	REAL300018695946	1	37	-1.0	-48.33	332.77	4.92	-43.41
O=C([O-])C(NCC1=NN(C2=CC=CC=C2)C=C1)C1=CC=CC(O)=C1	REAL300018695947	0	40	-1.0	-54.16	346.37	6.14	-48.02
O=C([O-])C(NCC1=CN=C(C(F)(F)F)S1)C1=CC=CC(O)=C1	REAL300018695948	0	32	-1.0	-45.52	313.55	3.42	-42.10
O=C([O-])C([NH2+]CC1=CN=C(C(F)(F)F)S1)C1=CC=CC(O)=C1	REAL300018695948	1	33	0.0	-37.12	311.15	4.45	-32.67
O=C([O-])C(NCC1=NN2CCCCC2=C1)C1=CC=CC(O)=C1	REAL300018695949	0	40	-1.0	-56.34	329.57	4.30	-52.04
O=C([O-])C([NH2+]C1CC2=CC=C(Cl)C=C2C1)C1=CC=CC(O)=C1	REAL300018695950	0	38	0.0	-35.84	324.69	7.64	-28.20
O=C([O-])C(NCC1=CC2=C(C=N1)OCCO2)C1=CC=CC(O)=C1	REAL300018695951	0	38	-1.0	-52.42	326.65	2.43	-49.99
O=C([O-])C([NH2+]CC1=CC2=C(C=N1)OCCO2)C1=CC=CC(O)=C1	REAL300018695951	1	39	0.0	-37.42	324.53	3.40	-34.02
O=C([O-])C([NH2+]CC1=CN=C2C=CC(Cl)=CN12)C1=CC=CC(O)=C1	REAL300018695952	0	37	0.0	-34.40	328.04	6.95	-27.45
O=C([O-])C(NCC1=CN=C2C=CC(Cl)=CN12)C1=CC=CC(O)=C1	REAL300018695952	1	36	-1.0	-50.24	330.80	6.02	-44.22
CC1=CC=CN2C(C[NH2+]C(C(=O)[O-])C3=CC=CC(O)=C3)=CN=C12	REAL300018695953	0	40	0.0	-34.34	332.76	7.05	-27.29
CC1=CC=CN2C(CNC(C(=O)[O-])C3=CC=CC(O)=C3)=CN=C12	REAL300018695953	1	39	-1.0	-54.91	335.77	6.05	-48.86
CN1C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=CN=C1Br	REAL300018695954	0	34	0.0	-35.29	307.05	4.97	-30.32
CN1C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=CN=C1Br	REAL300018695954	1	33	-1.0	-48.97	307.87	3.96	-45.01
O=C([O-])C(NCC1=CN(C2=CC=C(F)C=C2)N=N1)C1=CC=CC(O)=C1	REAL300018695955	0	39	-1.0	-49.03	346.80	4.92	-44.11
O=C([O-])C(NCC1=CC(C(F)(F)F)=NN1)C1=CC=CC(O)=C1	REAL300018695956	0	33	-1.0	-42.45	306.04	2.30	-40.15
O=C([O-])C([NH2+]CC1=CC(C(F)(F)F)=NN1)C1=CC=CC(O)=C1	REAL300018695956	1	34	0.0	-36.18	306.16	3.38	-32.80
O=C([O-])C([NH2+]CC1=CC2=C(F)C=CC=C2N1)C1=CC=CC(O)=C1	REAL300018695957	0	38	0.0	-33.13	324.81	6.09	-27.04
O=C([O-])C([NH2+]CC1=CC2=CC=C(F)C=C2N1)C1=CC=CC(O)=C1	REAL300018695958	0	38	0.0	-36.25	322.78	6.03	-30.22
CCOC1=CC=CC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=N1	REAL300018695959	0	39	-1.0	-57.90	336.23	2.69	-55.21
CC1=C(Cl)C=CC=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695960	0	37	0.0	-31.10	310.26	6.97	-24.13
O=C([O-])C(NCC1=CC2=CC=NC=C2S1)C1=CC=CC(O)=C1	REAL300018695961	0	35	-1.0	-45.47	318.18	4.72	-40.75
O=C([O-])C([NH2+]CC1=CC2=CC=NC=C2S1)C1=CC=CC(O)=C1	REAL300018695961	1	36	0.0	-38.21	318.52	5.82	-32.39
CC1=CC=CC2=NC=C(C[NH2+]C(C(=O)[O-])C3=CC=CC(O)=C3)N21	REAL300018695962	0	40	0.0	-36.40	324.24	6.94	-29.46
CC1=CC=CC2=NC=C(CNC(C(=O)[O-])C3=CC=CC(O)=C3)N21	REAL300018695962	1	39	-1.0	-46.58	319.18	5.64	-40.94
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695963	0	46	0.0	-36.03	366.04	6.71	-29.32
CC1=CC(Cl)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695964	0	37	0.0	-30.37	323.23	7.21	-23.16
COCC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695965	0	41	0.0	-32.62	340.16	5.78	-26.84
O=C([O-])C([NH2+]CC1=CC2=CC=CC(F)=C2N=C1)C1=CC=CC(O)=C1	REAL300018695966	0	39	0.0	-41.33	332.51	6.48	-34.85
O=C([O-])C(NCC1=CC2=CC=CC(F)=C2N=C1)C1=CC=CC(O)=C1	REAL300018695966	1	38	-1.0	-48.72	333.30	5.44	-43.28
CC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=CC2=CC=CN=C12	REAL300018695967	0	42	0.0	-38.75	347.64	7.26	-31.49
CCCOC1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1C	REAL300018695968	0	47	0.0	-34.06	379.33	7.85	-26.21
COC1=C(C)C=NC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=C1C	REAL300018695969	0	42	-1.0	-53.14	348.55	3.77	-49.37
COC1=CC2=CC=CC=C2C=C1C[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695970	0	44	0.0	-31.01	360.31	7.69	-23.32
COC1=CC2=CC=CC=C2C=C1CNC(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695970	1	43	-1.0	-55.55	361.73	6.62	-48.93
CS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)S1	REAL300018695971	0	36	-1.0	-55.63	339.12	1.65	-53.98
O=C([O-])C([NH2+]CC1=C2N=CC(Br)=CN2N=C1)C1=CC=CC(O)=C1	REAL300018695972	0	36	0.0	-35.08	330.33	5.62	-29.46
O=C([O-])C(NCC1=C2N=CC(Br)=CN2N=C1)C1=CC=CC(O)=C1	REAL300018695972	1	35	-1.0	-52.75	329.96	4.50	-48.25
CC(C)(C)C1=CC=C(C2=CC=C(CNC(C(=O)[O-])C3=CC=CC(O)=C3)O2)C=C1	REAL300018695973	0	52	-1.0	-52.51	422.39	9.17	-43.34
CC1CC([NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)CCN1CC1=CC=CC=C1	REAL300018695974	0	52	0.0	-32.31	395.47	7.24	-25.07
CC1CC(NC(C(=O)[O-])C2=CC=CC(O)=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300018695974	1	52	0.0	-59.96	389.47	7.93	-52.03
CC1CC(NC(C(=O)[O-])C2=CC=CC(O)=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300018695974	1	52	0.0	-57.77	389.57	7.94	-49.83
O=C([O-])C([NH2+]CC1=CC=C(C(F)F)C=C1)C1=CC=CC(O)=C1	REAL300018695975	0	37	0.0	-35.95	320.58	7.01	-28.94
O=C([O-])C(NCC1=CC2=CC(Cl)=CN=C2O1)C1=CC=CC(O)=C1	REAL300018695976	0	35	-1.0	-51.44	325.45	2.95	-48.49
O=C([O-])C([NH2+]CC1=CN=C2C=CC(Br)=CN12)C1=CC=CC(O)=C1	REAL300018695977	0	37	0.0	-34.24	332.60	7.06	-27.18
O=C([O-])C(NCC1=CN=C2C=CC(Br)=CN12)C1=CC=CC(O)=C1	REAL300018695977	1	36	-1.0	-49.91	335.36	6.13	-43.78
O=C([O-])C(NCC1=NC=CC2=CC=CC=C21)C1=CC=CC(O)=C1	REAL300018695978	0	38	-1.0	-53.22	321.82	5.28	-47.94
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695979	0	52	0.0	-32.47	419.93	10.82	-21.65
CCN(CC)C1=CC=C(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1F	REAL300018695980	0	48	0.0	-35.38	385.58	7.22	-28.16
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=C(SC)C=C1OC	REAL300018695981	0	46	0.0	-31.52	378.83	6.15	-25.37
COC1=CC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=C(SC)C=C1OC	REAL300018695981	1	45	-1.0	-51.86	381.84	5.11	-46.75
CN(C)C1=CC=C(N2CCC([NH2+]C(C(=O)[O-])C3=CC=CC(O)=C3)CC2)C=C1	REAL300018695982	0	54	0.0	-34.19	404.46	6.75	-27.44
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695983	0	45	0.0	-41.61	361.49	8.52	-33.09
CC1CC([NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)CC(C2=CC=CC=C2)C1	REAL300018695984	0	50	0.0	-28.52	360.68	9.40	-19.12
O=C([O-])C(NCC1=NC2=CC=C(F)C=C2S1)C1=CC=CC(O)=C1	REAL300018695985	0	35	-1.0	-51.90	325.31	4.59	-47.31
COC1=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=CC2=CC=CC=C21	REAL300018695986	0	44	0.0	-34.80	358.95	7.62	-27.18
CCOC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695987	0	40	0.0	-34.13	332.69	4.48	-29.65
CCOC1=CN=CC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695987	1	39	-1.0	-51.10	333.77	3.42	-47.68
CCOC1=CC(F)=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695988	0	41	0.0	-32.68	342.86	6.34	-26.34
CCOC1=CC(F)=CC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300018695988	1	40	-1.0	-46.44	343.81	5.25	-41.19
COC1=CC=C(C(C)C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300018695989	0	44	0.0	-38.47	351.90	6.66	-31.81
CN1N=C(C2CC2)C=C1CNC(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695990	0	40	-1.0	-45.83	337.30	4.61	-41.22
O=C([O-])C([NH2+]C1CCC2(CCCCC2)CC1)C1=CC=CC(O)=C1	REAL300018695991	0	50	0.0	-32.28	353.43	7.91	-24.37
O=C([O-])C([NH2+]C1CC2=C(C1)C1=CC=CC=C1N2)C1=CC=CC(O)=C1	REAL300018695992	0	42	0.0	-34.90	339.34	7.10	-27.80
COC1=CC=CC2=C(C[NH2+]C(C(=O)[O-])C3=CC=CC(O)=C3)C=CC=C12	REAL300018695993	0	44	0.0	-33.24	355.75	7.57	-25.67
O=C([O-])C(NCC1=CC=NN1CC1CC1)C1=CC=CC(O)=C1	REAL300018695994	0	40	-1.0	-44.94	340.16	4.96	-39.98
CC(CCC1=CC=CN=C1)[NH2+]C(C(=O)[O-])C1=CC=CC(O)=C1	REAL300018695995	0	42	0.0	-38.98	333.44	6.32	-32.66
NS(=O)(=O)C1=CC=C(CNC(C(=O)[O-])C2=CC=CC(O)=C2)O1	REAL300018695996	0	35	-1.0	-56.02	323.25	-1.88	-57.90
O=C([O-])C([NH2+]C1CC=C(C2=CC=C(F)C=C2)CC1)C1=CC=CC(O)=C1	REAL300018695997	0	45	0.0	-37.48	362.92	9.01	-28.47
O=C([O-])C([NH2+]C1CCC2(CCOCC2)CC1)C1=CC=CC(O)=C1	REAL300018695998	0	48	0.0	-36.11	343.99	5.53	-30.58
COC1=CN=CC(C[NH2+]C(C(=O)[O-])C2=CC=CC(O)=C2)=C1C	REAL300018695999	0	40	0.0	-34.41	324.90	4.24	-30.17
COC1=CN=CC(CNC(C(=O)[O-])C2=CC=CC(O)=C2)=C1C	REAL300018695999	1	39	-1.0	-49.61	328.36	3.07	-46.54
O=C([O-])C([NH2+]CCC1=CC=C(F)C=C1Cl)C1=CC=CC(O)=C1	REAL300018696000	0	37	0.0	-41.50	328.08	7.33	-34.17
CC1=CC=C(CNC2=C3C=CN(CC(=O)[O-])C3=CC=C2)C=C1F	REAL300018699243	0	39	-1.0	-49.79	335.32	10.66	-39.13
CC1(C)CCCCC1NC1=C2C=CN(CC(=O)[O-])C2=CC=C1	REAL300018699244	0	45	-1.0	-47.95	338.70	10.65	-37.30
O=C([O-])CN1C=CC2=C(NCC3=CC(Cl)=CC=C3[N+](=O)[O-])C=CC=C21	REAL300018699246	0	38	-1.0	-54.20	347.06	11.13	-43.07
CC(C)=CCCC(C)NC1=C2C=CN(CC(=O)[O-])C2=CC=C1	REAL300018699247	0	45	-1.0	-48.43	361.55	11.26	-37.17
CC1(C)CC(NC2=C3C=CN(CC(=O)[O-])C3=CC=C2)CC(C)(C)C1	REAL300018699248	0	51	-1.0	-47.69	381.15	11.45	-36.24
O=C([O-])CN1C=CC2=C(NC3CCC4=CC(Br)=CC=C4C3)C=CC=C21	REAL300018699249	0	43	-1.0	-48.33	369.13	12.30	-36.03
CC(CCC1=CNC2=CC=CC=C12)NC1=C2C=CN(CC(=O)[O-])C2=CC=C1	REAL300018699250	0	49	-1.0	-52.84	401.81	12.37	-40.47
COC1=CC=C(CNC2=C3C=CN(CC(=O)[O-])C3=CC=C2)C(Cl)=C1OC	REAL300018699251	0	44	-1.0	-53.22	384.97	9.70	-43.52
O=C([O-])CN1C=CC2=C(NCC3=CC=C(C4=CC=CS4)C=C3)C=CC=C21	REAL300018699252	0	43	-1.0	-49.77	375.97	12.57	-37.20
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COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(C)C(F)=C1	REAL300018708829	0	40	0.0	-79.21	336.04	8.88	-70.33
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COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC(Cl)=CC=C1[N+](=O)[O-]	REAL300018708831	0	38	-1.0	-51.94	343.28	7.86	-44.08
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC(Cl)=CC=C1[N+](=O)[O-]	REAL300018708831	1	39	0.0	-74.73	345.90	9.26	-65.47
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C1CC(C)(C)CC(C)(C)C1	REAL300018708832	0	52	0.0	-69.88	378.96	9.46	-60.42
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C1CCC2=CC(Br)=CC=C2C1	REAL300018708833	0	44	0.0	-77.55	367.91	10.34	-67.21
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C(C)CCC1=CNC2=CC=CC=C12	REAL300018708834	0	50	0.0	-75.40	398.18	10.36	-65.04
COC1=CC=C(CNCC2=CC=C(C(=O)[O-])C=C2OC)C(Cl)=C1OC	REAL300018708835	0	44	-1.0	-52.95	381.32	6.55	-46.40
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)C(Cl)=C1OC	REAL300018708835	1	45	0.0	-76.09	383.91	7.96	-68.13
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(C2=CC=CS2)C=C1	REAL300018708836	0	44	0.0	-78.44	376.67	10.79	-67.65
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(C2=CC=CS2)C=C1	REAL300018708836	1	43	-1.0	-50.91	373.70	9.41	-41.50
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC2=CC=CC=C2S1	REAL300018708837	0	40	0.0	-77.02	346.70	9.72	-67.30
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(OC(C)C)C=C1	REAL300018708838	0	47	0.0	-77.52	378.62	9.01	-68.51
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(OC(C)C)C=C1	REAL300018708838	1	46	-1.0	-51.14	375.77	7.63	-43.51
CCCCCCCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)C=C1	REAL300018708839	0	59	0.0	-77.10	468.20	12.31	-64.79
CCCCCCCOC1=CC=C(CNCC2=CC=C(C(=O)[O-])C=C2OC)C=C1	REAL300018708839	1	58	-1.0	-50.57	465.35	10.93	-39.64
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC(C)CC1=CC=C(C(C)(C)C)C=C1	REAL300018708840	0	58	0.0	-74.82	442.29	12.54	-62.28
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(F)C(C)=C1	REAL300018708841	0	40	0.0	-80.70	336.03	8.87	-71.83
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(F)C(C)=C1	REAL300018708841	1	39	-1.0	-50.55	333.22	7.48	-43.07
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=C2NC=CC2=CC=C1	REAL300018708842	0	41	0.0	-77.64	340.67	8.18	-69.46
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CSC([N+](=O)[O-])=C1	REAL300018708843	0	35	-1.0	-53.84	326.44	6.59	-47.25
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CSC([N+](=O)[O-])=C1	REAL300018708843	1	36	0.0	-91.36	329.41	7.96	-83.40
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC=C1N1CCOCC1	REAL300018708844	0	50	0.0	-72.26	393.76	7.76	-64.50
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=CC=C1N1CCOCC1	REAL300018708844	1	49	-1.0	-49.79	391.20	6.29	-43.50
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(CC(C)C)C=C1	REAL300018708845	0	49	0.0	-74.10	390.46	10.86	-63.24
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(CC(C)C)C=C1	REAL300018708845	1	48	-1.0	-49.49	387.68	9.46	-40.03
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC(C2=CC=C(C)C=C2)=C1	REAL300018708846	0	50	0.0	-78.04	404.92	12.25	-65.79
COC1=CC=C(Br)C(CNCC2=CC=C(C(=O)[O-])C=C2OC)=C1	REAL300018708847	0	40	-1.0	-51.43	354.21	6.66	-44.77
COC1=CC=C(Br)C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)=C1	REAL300018708847	1	41	0.0	-71.12	354.21	8.05	-63.07
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)C=C1[N+](=O)[O-]	REAL300018708848	0	43	0.0	-93.69	364.83	8.91	-84.78
COC1=CC=C(CNCC2=CC=C(C(=O)[O-])C=C2OC)C=C1[N+](=O)[O-]	REAL300018708848	1	42	-1.0	-57.29	362.01	7.52	-49.77
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC(Cl)=CC(Cl)=C1	REAL300018708849	0	37	0.0	-80.66	342.77	9.18	-71.48
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC(Cl)=CC(Cl)=C1	REAL300018708849	1	36	-1.0	-49.68	339.95	7.79	-41.89
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC(C2=CC=CC=C2C)=C1	REAL300018708850	0	50	0.0	-76.77	405.39	12.25	-64.52
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC(OC(F)F)=C1	REAL300018708851	0	41	0.0	-80.21	348.57	7.75	-72.46
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=CC(OC(F)F)=C1	REAL300018708851	1	40	-1.0	-53.00	345.75	6.36	-46.64
CCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)C=C1OCC	REAL300018708852	0	51	0.0	-81.68	411.77	9.21	-72.47
CCOC1=CC=C(CNCC2=CC=C(C(=O)[O-])C=C2OC)C=C1OCC	REAL300018708852	1	50	-1.0	-53.52	408.94	7.82	-45.70
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C1CCC(C(C)C)CC1	REAL300018708853	0	49	0.0	-69.63	364.11	9.29	-60.34
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300018708854	0	40	0.0	-85.61	361.21	9.58	-76.03
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300018708854	1	39	-1.0	-52.14	358.38	8.19	-43.95
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(F)C=C1Br	REAL300018708855	0	36	-1.0	-49.74	329.36	7.38	-42.36
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(F)C=C1Br	REAL300018708855	1	37	0.0	-74.28	332.01	8.79	-65.49
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C2OC(F)(F)OC2=C1	REAL300018708856	0	40	0.0	-88.04	348.92	7.27	-80.77
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C2OC(F)(F)OC2=C1	REAL300018708856	1	39	-1.0	-53.46	346.10	5.88	-47.58
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=NC2=CC=CC=C12	REAL300018708857	0	42	0.0	-84.36	345.76	8.44	-75.92
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC(OC(F)(F)F)=C1	REAL300018708858	0	41	0.0	-80.17	355.31	7.97	-72.20
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=CC(OC(F)(F)F)=C1	REAL300018708858	1	40	-1.0	-50.31	352.49	6.57	-43.74
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(S(C)(=O)=O)C=C1	REAL300018708859	0	43	0.0	-88.41	369.99	5.70	-82.71
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(S(C)(=O)=O)C=C1	REAL300018708859	1	42	-1.0	-59.63	367.17	4.30	-55.33
COC1=CC=CC=C1C1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)C=C1	REAL300018708860	0	51	0.0	-78.10	417.55	11.24	-66.86
COC1=CC=CC=C1C1=CC=C(CNCC2=CC=C(C(=O)[O-])C=C2OC)C=C1	REAL300018708860	1	50	-1.0	-52.35	414.57	9.86	-42.49
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C(C)CCOCC1=CC=CC=C1	REAL300018708861	0	50	0.0	-73.30	400.30	9.59	-63.71
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C1CC(C2=CC=C(Cl)C=C2)C1	REAL300018708862	0	44	0.0	-76.91	369.78	10.47	-66.44
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1	REAL300018708863	0	47	0.0	-78.93	400.24	12.11	-66.82
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(C2=CC=C(Cl)C=C2)C=C1	REAL300018708863	1	46	-1.0	-50.41	397.28	10.72	-39.69
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1	REAL300018708864	0	47	0.0	-79.72	400.26	12.10	-67.62
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)C2=CC=CC=C12	REAL300018708865	0	47	0.0	-79.69	378.63	9.66	-70.03
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COC1=CC(C(=O)[O-])=CC=C1CNCC1=NC2=CC=CC=C2N1C	REAL300018708867	0	42	-1.0	-56.11	352.90	7.13	-48.98
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COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C2OCCC2=C1	REAL300018708868	1	41	-1.0	-51.62	342.23	6.63	-44.99
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CSC(Br)=C1	REAL300018708869	0	34	0.0	-78.24	320.96	7.85	-70.39
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CSC(Br)=C1	REAL300018708869	1	33	-1.0	-49.07	317.99	6.48	-42.59
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=CC=C1OCC1=CC=NC=C1	REAL300018708870	0	49	-1.0	-52.48	411.47	8.34	-44.14
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC=C1OCC1=CC=NC=C1	REAL300018708870	1	50	0.0	-71.81	414.11	9.76	-62.05
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=CC=C1OCC1=CC=CN=C1	REAL300018708871	0	49	-1.0	-51.70	411.43	8.32	-43.38
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC=C1OCC1=CC=CN=C1	REAL300018708871	1	50	0.0	-70.58	414.07	9.74	-60.84
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(N2CCCC2)N=C1	REAL300018708872	0	48	0.0	-80.35	383.23	8.08	-72.27
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(N2CCCC2)N=C1	REAL300018708872	1	47	-1.0	-52.25	380.25	6.71	-45.54
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC(NS(C)(=O)=O)=C1	REAL300018708873	0	45	0.0	-89.01	382.90	4.88	-84.13
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=CC(NS(C)(=O)=O)=C1	REAL300018708873	1	44	-1.0	-57.58	380.08	3.49	-54.09
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=C2C=CNC2=CC=C1	REAL300018708874	0	41	0.0	-73.83	340.49	8.19	-65.64
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C2C=CNC2=C1	REAL300018708875	0	41	0.0	-78.14	340.68	8.20	-69.94
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C2C=CNC2=C1	REAL300018708875	1	40	-1.0	-52.51	337.70	6.81	-45.70
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C(C)CC1=CC=CS1	REAL300018708876	0	40	0.0	-67.16	334.42	8.63	-58.53
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=CC2=C1OC(F)(F)O2	REAL300018708877	0	39	-1.0	-54.10	345.93	5.89	-48.21
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC2=C1OC(F)(F)O2	REAL300018708877	1	40	0.0	-78.46	348.88	7.26	-71.20
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(F)C=C1C	REAL300018708878	0	40	0.0	-79.87	331.15	8.80	-71.07
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(F)C=C1C	REAL300018708878	1	39	-1.0	-50.48	327.89	7.47	-43.01
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C2OC(C)(C)CCC2=C1	REAL300018708879	0	51	0.0	-77.78	399.93	9.99	-67.79
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C2OC(C)(C)CCC2=C1	REAL300018708879	1	50	-1.0	-52.04	397.12	8.60	-43.44
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C(C)CC(C)(C)C1=CC=CC=C1	REAL300018708880	0	52	0.0	-70.34	388.43	11.12	-59.22
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC=C1N(C)C	REAL300018708881	0	45	0.0	-68.88	362.03	8.19	-60.69
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=CC=C1N(C)C	REAL300018708881	1	44	-1.0	-49.17	359.99	6.63	-42.54
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC(C2=CC=CN=C2)=C1	REAL300018708882	0	46	0.0	-79.78	378.54	9.81	-69.97
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC(C2=CC=NC=C2)=C1	REAL300018708883	0	46	0.0	-81.81	378.74	9.83	-71.98
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COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(N2CCN(C)CC2)C=C1	REAL300018708884	1	54	0.0	-76.17	418.53	6.88	-69.29
COC1=CC(C(=O)[O-])=CC=C1CNCC1=C(N2CCOCC2)N(C)N=C1C	REAL300018708885	0	52	-1.0	-52.77	410.54	4.33	-48.44
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=C(N2CCOCC2)N(C)N=C1C	REAL300018708885	1	53	0.0	-75.84	413.58	5.72	-70.12
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(OC2=CN=CC=N2)C=C1	REAL300018708886	0	46	0.0	-83.01	390.73	6.67	-76.34
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(OC2=CN=CC=N2)C=C1	REAL300018708886	1	45	-1.0	-53.90	387.76	5.29	-48.61
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COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C1CCN(CC2=CC=C(Cl)C=C2)CC1	REAL300018708888	0	52	0.0	-73.11	417.35	9.10	-64.01
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COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C1CCN(CC2=CC=CC=N2)CC1	REAL300018708890	0	51	0.0	-73.53	396.02	6.71	-66.82
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CN(C2=CC=C(F)C=C2)N=C1	REAL300018708891	0	43	-1.0	-53.69	371.74	8.06	-45.63
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COC1=CC(C(=O)[O-])=CC=C1CNCC1=C(C)N(C2=CC=C(Cl)C=C2)N=C1C	REAL300018708892	1	49	-1.0	-54.69	420.62	9.41	-45.28
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CN(C2=CC=C(Cl)C=C2)N=C1	REAL300018708893	0	43	-1.0	-53.44	382.05	8.51	-44.93
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CN(C2=CC=C(Cl)C=C2)N=C1	REAL300018708893	1	44	0.0	-82.91	384.92	9.89	-73.02
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CN(C(C)(C)C)N=C1	REAL300018708894	0	45	-1.0	-52.65	369.10	6.61	-46.04
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CN(C(C)(C)C)N=C1	REAL300018708894	1	46	0.0	-77.24	372.12	7.98	-69.26
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC=C1N(C)C1CC[NH+](C)CC1	REAL300018708895	0	61	1.0	-118.90	457.53	11.12	-107.78
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=CC=C1N(C)C1CC[NH+](C)CC1	REAL300018708895	1	60	0.0	-59.26	454.30	10.07	-49.19
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(OCC(F)(F)F)C=C1	REAL300018708896	0	44	0.0	-80.88	380.24	8.86	-72.02
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(OCC(F)(F)F)C=C1	REAL300018708896	1	43	-1.0	-52.13	377.41	7.47	-44.66
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300018708897	0	57	1.0	-111.36	442.83	10.95	-100.41
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300018708897	1	56	0.0	-72.96	440.00	9.56	-63.40
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC(Cl)=CC=C1OC(F)F	REAL300018708898	0	40	-1.0	-51.85	361.31	6.91	-44.94
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC(Cl)=CC=C1OC(F)F	REAL300018708898	1	41	0.0	-77.37	363.93	8.33	-69.04
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COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CNN=C1C1=CC=C2OCOC2=C1	REAL300018708900	0	47	0.0	-86.04	391.60	6.71	-79.33
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COC1=CC=CC(C2=NNC=C2C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)=C1	REAL300018708901	0	48	0.0	-81.77	394.80	7.33	-74.44
COC1=CC=CC(C2=NNC=C2CNCC2=CC=C(C(=O)[O-])C=C2OC)=C1	REAL300018708901	1	47	-1.0	-56.11	389.78	6.98	-49.13
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(OCC(F)(F)F)C(OC)=C1	REAL300018708902	0	48	0.0	-85.47	409.49	8.75	-76.72
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(OCC(F)(F)F)C(OC)=C1	REAL300018708902	1	47	-1.0	-54.68	406.66	7.36	-47.32
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CN=C(N2CCCC2)N=C1	REAL300018708903	0	46	-1.0	-54.15	375.36	6.68	-47.47
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CN=C(N2CCCC2)N=C1	REAL300018708903	1	47	0.0	-84.34	378.37	8.04	-76.30
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(OCC2=CC=NC=C2)C=C1	REAL300018708904	0	50	0.0	-81.15	415.46	9.68	-71.47
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(OCC2=CC=NC=C2)C=C1	REAL300018708904	1	49	-1.0	-53.30	412.64	8.30	-45.00
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC(OCC2=CC=CC=N2)=C1	REAL300018708905	0	50	0.0	-79.24	413.34	9.76	-69.48
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=CC(OCC2=CC=CC=N2)=C1	REAL300018708905	1	49	-1.0	-53.47	410.52	8.37	-45.10
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(OCC[NH+](C)C)C=C1	REAL300018708906	0	53	1.0	-112.35	417.58	9.84	-102.51
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300018708906	1	52	0.0	-74.62	414.74	8.46	-66.16
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CN(C)N=C1C(C)C	REAL300018708907	0	46	0.0	-78.91	374.53	7.81	-71.10
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CN(C)N=C1C(C)C	REAL300018708907	1	45	-1.0	-53.37	371.70	6.41	-46.96
COCCOC1=CC=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)=C1	REAL300018708908	0	48	0.0	-76.88	394.30	7.67	-69.21
COCCOC1=CC=CC(CNCC2=CC=C(C(=O)[O-])C=C2OC)=C1	REAL300018708908	1	47	-1.0	-53.15	391.47	6.28	-46.87
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)C=C1Cl	REAL300018708909	0	41	0.0	-80.78	354.84	8.02	-72.76
COC1=CC=C(CNCC2=CC=C(C(=O)[O-])C=C2OC)C=C1Cl	REAL300018708909	1	40	-1.0	-51.89	352.02	6.63	-45.26
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC2=CC(Cl)=CC(Cl)=C2OC1	REAL300018708910	0	43	0.0	-83.42	388.24	9.72	-73.70
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC2=CC(Cl)=CC(Cl)=C2OC1	REAL300018708910	1	42	-1.0	-51.93	385.38	8.33	-43.60
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CSC(C2=CC=CC=N2)=N1	REAL300018708911	0	41	-1.0	-57.40	366.60	5.72	-51.68
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300018708912	0	44	-1.0	-54.90	370.97	6.50	-48.40
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COC1=CC(C(=O)[O-])=CC=C1CNCC1=NC2=CC=CC=C2N1C(C)C	REAL300018708913	0	48	-1.0	-57.45	387.87	8.36	-49.09
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=NC2=CC=CC=C2N1C(C)C	REAL300018708913	1	49	0.0	-81.58	390.70	9.74	-71.84
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC(Br)=CN=C1OC	REAL300018708914	0	39	-1.0	-50.48	353.72	4.14	-46.34
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC(Br)=CN=C1OC	REAL300018708914	1	40	0.0	-74.70	356.37	5.56	-69.14
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=CN=C1OC	REAL300018708915	0	39	-1.0	-52.15	332.40	3.53	-48.62
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CN=C1OC	REAL300018708915	1	40	0.0	-73.42	335.08	4.94	-68.48
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(Br)C=N1	REAL300018708916	0	35	-1.0	-50.74	322.67	5.56	-45.18
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(Br)C=N1	REAL300018708916	1	36	0.0	-78.03	325.60	6.95	-71.08
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CN=C(N2CCOCC2)S1	REAL300018708917	0	46	0.0	-79.23	383.00	5.49	-73.74
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CN=C(N2CCOCC2)S1	REAL300018708917	1	45	-1.0	-53.13	380.17	4.09	-49.04
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC2=NC=CC=C12	REAL300018708918	0	42	0.0	-83.97	345.42	8.42	-75.55
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC(OCC(F)(F)F)=C1	REAL300018708919	0	44	0.0	-78.35	380.24	8.86	-69.49
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=CC(OCC(F)(F)F)=C1	REAL300018708919	1	43	-1.0	-52.57	377.42	7.47	-45.10
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=CC2=C1OCCO2	REAL300018708920	0	42	-1.0	-52.52	349.72	5.97	-46.55
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC2=C1OCCO2	REAL300018708920	1	43	0.0	-73.46	352.19	7.40	-66.06
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=CC2=C1OCCCO2	REAL300018708921	0	45	-1.0	-54.27	368.19	6.78	-47.49
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC2=C1OCCCO2	REAL300018708921	1	46	0.0	-75.36	370.91	8.15	-67.21
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C1CC(C2=CC=CC(Cl)=C2)C1	REAL300018708922	0	44	0.0	-75.20	369.84	10.47	-64.73
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C1CC(C2=CC=CC(Br)=C2)C1	REAL300018708923	0	44	0.0	-75.08	374.41	10.58	-64.50
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C1CC(C2=CC=CC=C2Cl)C1	REAL300018708924	0	44	0.0	-74.27	365.88	10.40	-63.87
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CN=C(C2=CC=CC=C2)N=C1	REAL300018708925	0	44	-1.0	-54.53	375.50	8.08	-46.45
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CN=C(C2=CC=CC=C2)N=C1	REAL300018708925	1	45	0.0	-85.35	378.51	9.45	-75.90
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CN=C(N2CCOCC2)N=C1	REAL300018708926	0	47	-1.0	-53.99	384.49	5.18	-48.81
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CN=C(N2CCOCC2)N=C1	REAL300018708926	1	48	0.0	-85.32	387.50	6.54	-78.78
CCCN1C2=CC=CC=C2N=C1CNCC1=CC=C(C(=O)[O-])C=C1OC	REAL300018708927	0	48	-1.0	-57.52	392.36	8.86	-48.66
CCCN1C2=CC=CC=C2N=C1C[NH2+]CC1=CC=C(C(=O)[O-])C=C1OC	REAL300018708927	1	49	0.0	-80.61	395.09	10.24	-70.37
CCCOC1=CC=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)=C1	REAL300018708928	0	47	0.0	-75.60	382.17	9.20	-66.40
CCCOC1=CC=CC(CNCC2=CC=C(C(=O)[O-])C=C2OC)=C1	REAL300018708928	1	46	-1.0	-51.06	379.35	7.81	-43.25
C#CCCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)C=C1	REAL300018708929	0	46	0.0	-78.44	387.99	9.71	-68.73
C#CCCOC1=CC=C(CNCC2=CC=C(C(=O)[O-])C=C2OC)C=C1	REAL300018708929	1	45	-1.0	-51.78	385.13	8.33	-43.45
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC(C2=CC=CC=C2)=CS1	REAL300018708930	0	44	0.0	-76.93	375.36	10.75	-66.18
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(F)C(C2=CC=CS2)=C1	REAL300018708931	0	44	0.0	-82.83	386.03	10.95	-71.88
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(F)C(C2=CC=CS2)=C1	REAL300018708931	1	43	-1.0	-52.58	383.20	9.55	-43.03
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC2=C(C)NN=C2N=C1	REAL300018708932	0	42	0.0	-92.13	352.38	6.70	-85.43
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC2=C(C)NN=C2N=C1	REAL300018708932	1	41	-1.0	-61.38	349.56	5.30	-56.08
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC(OC2CCCC2)=C1	REAL300018708933	0	51	0.0	-75.16	403.40	10.37	-64.79
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=CC(OC2CCCC2)=C1	REAL300018708933	1	50	-1.0	-50.93	401.22	9.00	-41.93
CCC1=NC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)S1	REAL300018708934	0	39	0.0	-76.85	337.49	6.89	-69.96
CCC1=NC=C(CNCC2=CC=C(C(=O)[O-])C=C2OC)S1	REAL300018708934	1	38	-1.0	-50.94	334.53	5.50	-45.44
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC=C1N1C=NC=N1	REAL300018708935	0	43	0.0	-67.56	353.68	11.28	-56.28
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=CC=C1N1C=NC=N1	REAL300018708935	1	42	-1.0	-54.57	351.03	9.87	-44.70
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CN(C)N=C1C1=CC=CN=C1	REAL300018708936	0	46	0.0	-83.00	383.19	7.58	-75.42
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CN(C)N=C1C1=CC=CN=C1	REAL300018708936	1	45	-1.0	-56.73	378.25	7.15	-49.58
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CN(C)N=C1C1=CC=NC=C1	REAL300018708937	0	46	0.0	-82.18	383.67	7.59	-74.59
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CN(C)N=C1C1=CC=NC=C1	REAL300018708937	1	45	-1.0	-57.11	380.87	6.18	-50.93
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CN=C2C=CC=CN12	REAL300018708938	0	40	0.0	-83.09	336.15	8.61	-74.48
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CN=C2C=CC=CN12	REAL300018708938	1	39	-1.0	-55.83	333.18	7.23	-48.60
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CN=C(N(C)C)S1	REAL300018708939	0	41	0.0	-76.21	350.36	7.15	-69.06
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CN=C(N(C)C)S1	REAL300018708939	1	40	-1.0	-52.65	347.41	5.77	-46.88
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC(OC(C)C)=C1	REAL300018708940	0	47	0.0	-77.99	378.59	9.02	-68.97
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=CC(OC(C)C)=C1	REAL300018708940	1	46	-1.0	-50.74	375.76	7.63	-43.11
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CN(C)N=C1C1=CC2=CC=CC=C2O1	REAL300018708941	0	50	0.0	-74.84	418.19	10.20	-64.64
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CN(C)N=C1C1=CC2=CC=CC=C2O1	REAL300018708941	1	49	-1.0	-58.10	418.35	8.64	-49.46
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COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC(OCC2=CC=CC=C2F)=C1	REAL300018708945	0	51	0.0	-78.28	424.30	11.62	-66.66
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=CC(OCC2=CC=CC=C2F)=C1	REAL300018708945	1	50	-1.0	-52.32	421.48	10.23	-42.09
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CSC(COC2=CC=CC=C2)=N1	REAL300018708946	0	46	-1.0	-54.87	402.77	7.10	-47.77
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COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C(C)CCC1=CC=CC(F)=C1	REAL300018708948	0	46	0.0	-76.87	372.69	10.38	-66.49
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C(C)CCC1=CC=CC(C)=C1	REAL300018708949	0	49	0.0	-73.19	387.68	10.97	-62.22
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C(C)CCC1=CC=CC(C(F)(F)F)=C1	REAL300018708950	0	49	0.0	-77.55	405.01	11.30	-66.25
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C(C)CCC1=CC=C(C)C=C1	REAL300018708951	0	49	0.0	-72.24	387.68	10.98	-61.26
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C1CCN(C(C)C2=CC=CC=C2)C1	REAL300018708952	0	52	0.0	-71.63	404.61	8.73	-62.90
COC1=CC(C(=O)[O-])=CC=C1CNC1CC[N@@H+](C(C)C2=CC=CC=C2)C1	REAL300018708952	1	52	0.0	-71.39	403.98	9.88	-61.51
COC1=CC(C(=O)[O-])=CC=C1CNC1CC[N@H+](C(C)C2=CC=CC=C2)C1	REAL300018708952	1	52	0.0	-72.91	403.38	9.77	-63.14
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CN(C)N=C1C1=CC=C([N+](=O)[O-])C=C1	REAL300018708953	0	49	0.0	-88.93	416.70	10.02	-78.91
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CN(C)N=C1C1=CC=C([N+](=O)[O-])C=C1	REAL300018708953	1	48	-1.0	-57.74	414.20	8.61	-49.13
COC1=CC(C(=O)[O-])=CC=C1CNC1CC[NH+](CC2CC2)CC1	REAL300018708954	0	49	0.0	-73.23	375.19	8.41	-64.82
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CSC(COC2=CC=C(C)C=C2)=N1	REAL300018708955	0	49	-1.0	-54.89	424.18	7.76	-47.13
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C(C)CCC1=CC=C(OCC=C(C)C)C=C1	REAL300018708956	0	60	0.0	-74.68	469.97	12.56	-62.12
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CSC(C(C)(C)C)=N1	REAL300018708957	0	44	-1.0	-52.47	373.20	6.32	-46.15
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CSC(C2=CSC=C2)=N1	REAL300018708958	0	39	-1.0	-51.99	362.23	6.51	-45.48
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(C2=CC=CC(F)=C2)S1	REAL300018708959	0	44	0.0	-78.59	383.57	11.02	-67.57
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C1CCN(C2=CC=C(F)C=C2F)CC1	REAL300018708960	0	49	0.0	-76.54	393.61	8.88	-67.66
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC2=NC=CN=C2C=C1	REAL300018708961	0	41	0.0	-84.86	345.35	6.59	-78.27
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC2=NC=CN=C2C=C1	REAL300018708961	1	40	-1.0	-55.38	342.53	5.19	-50.19
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=CC=C1OC1CCCC1	REAL300018708962	0	50	-1.0	-50.10	400.38	9.03	-41.07
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=CC=C1OC1CCCC1	REAL300018708962	1	51	0.0	-68.99	402.03	10.44	-58.55
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CN2C=C(Cl)C=CC2=N1	REAL300018708963	0	39	-1.0	-55.84	350.19	7.79	-48.05
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CN2C=C(Cl)C=CC2=N1	REAL300018708963	1	40	0.0	-77.48	353.01	9.19	-68.29
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CN=C(C(C)(C)C)S1	REAL300018708964	0	45	0.0	-76.30	376.15	7.96	-68.34
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CN=C(C(C)(C)C)S1	REAL300018708964	1	44	-1.0	-51.56	373.33	6.56	-45.00
COC1=CC(C(=O)[O-])=CC=C1CNC1CC[NH+](CC(C)C)CC1	REAL300018708965	0	51	0.0	-72.48	382.46	8.29	-64.19
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C1CC[NH+](CC(C)C)CC1	REAL300018708965	1	52	1.0	-132.77	383.80	9.50	-123.27
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=C(C)SC(C)=C1	REAL300018708966	0	40	0.0	-74.40	339.31	8.71	-65.69
COC1=CC(C(=O)[O-])=CC=C1CNCC1=C(C)SC(C)=C1	REAL300018708966	1	39	-1.0	-49.19	337.85	7.30	-41.89
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(C2=CC=C(C)C=C2)S1	REAL300018708967	0	47	0.0	-76.47	398.56	11.63	-64.84
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC([N+](=O)[O-])=CC=C1OC(F)F	REAL300018708968	0	42	-1.0	-54.83	372.78	7.06	-47.77
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COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC(Cl)=CC(Cl)=C1OC	REAL300018708969	0	40	-1.0	-50.64	368.94	7.20	-43.44
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC(Cl)=CC(Cl)=C1OC	REAL300018708969	1	41	0.0	-77.05	371.58	8.61	-68.44
C#CCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)C=C1	REAL300018708970	0	43	0.0	-80.03	366.49	8.94	-71.09
C#CCOC1=CC=C(CNCC2=CC=C(C(=O)[O-])C=C2OC)C=C1	REAL300018708970	1	42	-1.0	-52.89	363.64	7.56	-45.33
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COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(OC2=CC(F)=CC(F)=C2)C=C1	REAL300018708971	1	47	-1.0	-50.86	408.01	9.77	-41.09
CCOC1=C(OC)C=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)C=C1OC	REAL300018708972	0	52	0.0	-86.04	423.06	8.23	-77.81
CCOC1=C(OC)C=C(CNCC2=CC=C(C(=O)[O-])C=C2OC)C=C1OC	REAL300018708972	1	51	-1.0	-55.01	420.10	6.85	-48.16
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C1CCN(CC2=CC=NC=C2)CC1	REAL300018708973	0	51	0.0	-74.31	396.35	6.99	-67.32
COC1=CC(C(=O)[O-])=CC=C1CNC1CC[NH+](C(C)(C)C)CC1	REAL300018708974	0	51	0.0	-69.31	372.81	7.60	-61.71
COCCCOC1=CC=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)=C1	REAL300018708975	0	51	0.0	-77.18	415.84	8.27	-68.91
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COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(SC)C(OC)=C1	REAL300018708976	0	45	0.0	-81.72	378.23	8.52	-73.20
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(SC)C(OC)=C1	REAL300018708976	1	44	-1.0	-53.08	375.40	7.13	-45.95
CCC(C)OC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)=CC=C1OC	REAL300018708977	0	54	0.0	-81.36	428.60	9.70	-71.66
CCC(C)OC1=CC(CNCC2=CC=C(C(=O)[O-])C=C2OC)=CC=C1OC	REAL300018708977	1	53	-1.0	-53.18	425.77	8.31	-44.87
C=C(C)COC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)=CC=C1OC	REAL300018708978	0	52	0.0	-82.55	422.20	9.64	-72.91
C=C(C)COC1=CC(CNCC2=CC=C(C(=O)[O-])C=C2OC)=CC=C1OC	REAL300018708978	1	51	-1.0	-53.67	419.41	8.25	-45.42
COC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)C=C1OCCC(C)C	REAL300018708979	0	57	0.0	-81.54	450.48	10.38	-71.16
COC1=CC=C(CNCC2=CC=C(C(=O)[O-])C=C2OC)C=C1OCCC(C)C	REAL300018708979	1	56	-1.0	-53.09	447.65	9.00	-44.09
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C1CCN(CCN2CCOCC2)CC1	REAL300018708980	0	58	0.0	-73.12	429.65	4.13	-68.99
COC1=CC(C(=O)[O-])=CC=C1CNC1CC[NH+](CCN2CCOCC2)CC1	REAL300018708980	1	58	0.0	-78.37	432.19	5.30	-73.07
CCOCC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)=CC=C1OC	REAL300018708981	0	51	0.0	-75.61	412.90	8.38	-67.23
CCOCC1=CC(CNCC2=CC=C(C(=O)[O-])C=C2OC)=CC=C1OC	REAL300018708981	1	50	-1.0	-52.85	410.08	6.99	-45.86
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC(C2=CC=CC=C2)=NN1	REAL300018708982	0	44	0.0	-85.06	368.72	8.10	-76.96
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC(C2=CC=CC=C2)=NN1	REAL300018708982	1	43	-1.0	-54.21	365.75	6.71	-47.50
CCOC1=CC=C([N+](=O)[O-])C=C1CNCC1=CC=C(C(=O)[O-])C=C1OC	REAL300018708983	0	45	-1.0	-53.64	384.88	7.71	-45.93
CCOC1=CC=C([N+](=O)[O-])C=C1C[NH2+]CC1=CC=C(C(=O)[O-])C=C1OC	REAL300018708983	1	46	0.0	-80.20	387.51	9.13	-71.07
COC1=CC(C(=O)[O-])=CC=C1CNCC1=C(OCC(F)(F)F)N(C)N=C1C	REAL300018708984	0	46	-1.0	-54.28	403.91	5.30	-48.98
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=C(OCC(F)(F)F)N(C)N=C1C	REAL300018708984	1	47	0.0	-77.50	406.72	6.69	-70.81
CCCC(CC1=CC=CC=C1)[NH2+]CC1=CC=C(C(=O)[O-])C=C1OC	REAL300018708985	0	49	0.0	-68.19	371.73	10.87	-57.32
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CN(C2=CC=CC=C2)N=N1	REAL300018708986	0	42	-1.0	-59.79	359.39	6.60	-53.19
COC1=CC(C(=O)[O-])=CC=C1CNCC1=NC(C2=CC=CC=C2)=CS1	REAL300018708987	0	42	-1.0	-53.10	369.58	7.55	-45.55
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=NC(C2=CC=CC=C2)=CS1	REAL300018708987	1	43	0.0	-76.15	372.47	8.94	-67.21
CCN1N=C(C)C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)=C1C	REAL300018708988	0	46	0.0	-78.53	371.98	7.78	-70.75
CCN1N=C(C)C(CNCC2=CC=C(C(=O)[O-])C=C2OC)=C1C	REAL300018708988	1	45	-1.0	-53.41	369.02	6.39	-47.02
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C(C)CCC1=CC=C(C(F)(F)F)C=C1	REAL300018708989	0	49	0.0	-77.00	405.01	11.31	-65.69
C=CCOC1=CC=C(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)C=C1Cl	REAL300018708990	0	45	0.0	-81.55	389.61	9.53	-72.02
C=CCOC1=CC=C(CNCC2=CC=C(C(=O)[O-])C=C2OC)C=C1Cl	REAL300018708990	1	44	-1.0	-51.90	386.78	8.14	-43.76
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CN=C(C2=CC=CC=C2)S1	REAL300018708991	0	43	0.0	-78.67	374.34	9.20	-69.47
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CN=C(C2=CC=CC=C2)S1	REAL300018708991	1	42	-1.0	-52.69	371.37	7.82	-44.87
COCCC(CC1=CC=CC(F)=C1)[NH2+]CC1=CC=C(C(=O)[O-])C=C1OC	REAL300018708992	0	50	0.0	-73.71	394.23	9.12	-64.59
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C1CCCC1CCC(C)C	REAL300018708993	0	52	0.0	-69.34	391.10	10.39	-58.95
CCCCC1CCCC1[NH2+]CC1=CC=C(C(=O)[O-])C=C1OC	REAL300018708994	0	49	0.0	-69.76	374.69	9.90	-59.86
COC1=CC(CNCC2=CC=C(C(=O)[O-])C=C2OC)=C2OC(C)CC2=C1	REAL300018708995	0	48	-1.0	-52.37	392.91	6.64	-45.73
COC1=CC(C[NH2+]CC2=CC=C(C(=O)[O-])C=C2OC)=C2OC(C)CC2=C1	REAL300018708995	1	49	0.0	-72.60	395.74	8.05	-64.55
COC1=CC(C(=O)[O-])=CC=C1CNCC1=NN(C)C2=CC=CC=C21	REAL300018708996	0	42	-1.0	-54.64	356.28	6.72	-47.92
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=NN(C)C2=CC=CC=C21	REAL300018708996	1	43	0.0	-78.14	359.26	8.09	-70.05
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=C2C=CC=CC2=NN1	REAL300018708997	0	40	0.0	-88.00	336.20	6.79	-81.21
COC1=CC(C(=O)[O-])=CC=C1CNCC1=NNC2=CC=CC=C21	REAL300018708997	1	39	-1.0	-53.28	333.58	5.41	-47.87
COC1=CC(C(=O)[O-])=CC=C1CNCC1=C2C=CC=CC2=NN1	REAL300018708997	1	39	-1.0	-54.65	333.23	5.42	-49.23
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]CC1=CC=C(N(C)C)C(F)=C1	REAL300018708998	0	45	0.0	-81.29	370.21	7.72	-73.57
COC1=CC(C(=O)[O-])=CC=C1CNCC1=CC=C(N(C)C)C(F)=C1	REAL300018708998	1	44	-1.0	-51.57	367.56	6.33	-45.24
COC1=CC(C(=O)[O-])=CC=C1CNCC1=NC=CN1CC(F)(F)F	REAL300018708999	0	39	-1.0	-53.94	343.63	6.34	-47.60
COC1=CC(C(=O)[O-])=CC=C1CNC1CC[NH+](C2CCCCC2C)CC1	REAL300018709000	0	58	0.0	-71.48	412.64	9.70	-61.78
COC1=CC(C(=O)[O-])=CC=C1C[NH2+]C1CC[NH+](C2CCCCC2C)CC1	REAL300018709000	1	59	1.0	-134.44	413.57	10.91	-123.53
CC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1F	REAL300018711574	0	46	0.0	-47.96	338.03	10.24	-37.72
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CC(C)(C)CC(C)(C)C1)C2	REAL300018711576	0	58	0.0	-46.78	366.65	10.24	-36.54
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCC3=CC(Br)=CC=C3C1)C2	REAL300018711577	0	50	0.0	-39.89	363.67	11.71	-28.18
CC(CCC1=CNC2=CC=CC=C12)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711578	0	56	0.0	-50.03	399.85	11.64	-38.39
COC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C(Cl)=C1OC	REAL300018711579	0	51	0.0	-49.34	379.79	9.32	-40.02
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(C3=CC=CS3)C=C1)C2	REAL300018711580	0	50	0.0	-49.23	378.54	12.10	-37.13
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC3=CC=CC=C3S1)C2	REAL300018711581	0	46	0.0	-39.85	342.52	11.07	-28.78
CC(C)OC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711582	0	53	0.0	-49.72	379.80	10.35	-39.37
CCCCCCCOC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711583	0	65	0.0	-48.52	469.36	13.65	-34.87
CC(C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C)CC1=CC=C(C(C)(C)C)C=C1	REAL300018711584	0	64	0.0	-47.05	443.44	13.87	-33.18
CC1=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CC=C1F	REAL300018711585	0	46	0.0	-51.02	338.03	10.23	-40.79
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=C3NC=CC3=CC=C1)C2	REAL300018711586	0	47	0.0	-34.83	329.06	9.66	-25.17
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CSC([N+](=O)[O-])=C1)C2	REAL300018711587	0	42	0.0	-38.78	322.77	9.31	-29.47
CC(C)CC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711588	0	55	0.0	-39.86	386.33	12.23	-27.63
CC1=CC=C(C2=CC=CC(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)=C2)C=C1	REAL300018711589	0	56	0.0	-40.59	398.32	13.59	-27.00
CC1=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CC(C)=C1	REAL300018711590	0	49	0.0	-40.03	347.82	10.86	-29.17
COC1=CC=C(Br)C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711591	0	47	0.0	-35.53	346.69	9.27	-26.26
COC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1[N+](=O)[O-]	REAL300018711592	0	49	0.0	-67.12	366.84	10.26	-56.86
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC(Cl)=CC(Cl)=C1)C2	REAL300018711593	0	43	0.0	-43.57	338.51	10.55	-33.02
CC1=CC=CC=C1C1=CC=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711594	0	56	0.0	-40.70	398.75	13.59	-27.11
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC(OC(F)F)=C1)C2	REAL300018711595	0	47	0.0	-39.19	341.98	9.09	-30.10
CCOC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1OCC	REAL300018711596	0	57	0.0	-52.91	413.77	10.56	-42.35
CC(C)C1CCC([NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)CC1	REAL300018711597	0	55	0.0	-40.32	353.42	10.87	-29.45
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(Cl)C(C(F)(F)F)=C1)C2	REAL300018711598	0	46	0.0	-57.65	363.22	10.94	-46.71
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(F)C=C1Br)C2	REAL300018711599	0	43	0.0	-44.78	327.84	10.15	-34.63
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C3OC(F)(F)OC3=C1)C2	REAL300018711600	0	46	0.0	-46.01	344.52	8.75	-37.26
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=NC3=CC=CC=C13)C2	REAL300018711601	0	48	0.0	-44.65	339.28	9.84	-34.81
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC(OC(F)(F)F)=C1)C2	REAL300018711602	0	47	0.0	-36.33	348.72	9.30	-27.03
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(S(C)(=O)=O)C=C1)C2	REAL300018711603	0	49	0.0	-52.98	365.87	7.07	-45.91
COC1=CC=CC=C1C1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711604	0	57	0.0	-50.47	419.37	12.55	-37.92
CC(CCOCC1=CC=CC=C1)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711605	0	56	0.0	-37.33	390.47	10.96	-26.37
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CC(C3=CC=C(Cl)C=C3)C1)C2	REAL300018711606	0	50	0.0	-48.75	367.96	11.60	-37.15
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(C3=CC=C(Cl)C=C3)C=C1)C2	REAL300018711607	0	53	0.0	-43.30	396.10	13.48	-29.82
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC(C3=CC=C(Cl)C=C3)=C1)C2	REAL300018711608	0	53	0.0	-43.32	396.09	13.45	-29.87
CCC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)S1	REAL300018711609	0	46	0.0	-37.53	338.74	10.21	-27.32
CN1C2=CC=CC=C2N=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711610	0	49	0.0	-42.32	351.56	9.88	-32.44
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C3OCCC3=C1)C2	REAL300018711611	0	48	0.0	-50.18	346.92	9.32	-40.86
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CSC(Br)=C1)C2	REAL300018711612	0	40	0.0	-35.50	314.38	9.19	-26.31
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(N3CCCC3)N=C1)C2	REAL300018711613	0	54	0.0	-49.99	384.76	9.35	-40.64
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC(NS(C)(=O)=O)=C1)C2	REAL300018711614	0	51	0.0	-52.10	378.51	6.26	-45.84
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=C3C=CNC3=CC=C1)C2	REAL300018711615	0	47	0.0	-36.26	325.71	9.26	-27.00
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C3C=CNC3=C1)C2	REAL300018711616	0	47	0.0	-49.31	342.60	9.52	-39.79
CC(CC1=CC=CS1)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711617	0	46	0.0	-49.22	330.01	9.61	-39.61
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC3=C1OC(F)(F)O3)C2	REAL300018711618	0	46	0.0	-44.53	350.69	8.60	-35.93
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C3OC(C)(C)CCC3=C1)C2	REAL300018711619	0	57	0.0	-41.86	395.63	11.36	-30.50
CC(CC(C)(C)C1=CC=CC=C1)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711620	0	58	0.0	-37.45	374.78	12.25	-25.20
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC(C3=CC=CN=C3)=C1)C2	REAL300018711621	0	52	0.0	-39.08	371.95	11.15	-27.93
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC(C3=CC=NC=C3)=C1)C2	REAL300018711622	0	52	0.0	-40.23	372.14	11.16	-29.07
C[NH+]1CCN(C2=CC=C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)C=C2)CC1	REAL300018711623	0	61	1.0	-82.85	423.28	10.57	-72.28
CN1CCN(C2=CC=C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)C=C2)CC1	REAL300018711623	1	60	0.0	-41.44	414.38	8.25	-33.19
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(OC3=CN=CC=N3)C=C1)C2	REAL300018711624	0	52	0.0	-53.48	392.82	7.95	-45.53
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCN(C3=CN=CC=N3)CC1)C2	REAL300018711625	0	53	0.0	-42.15	360.58	7.19	-34.96
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCN(CC3=CC=C(Cl)C=C3)CC1)C2	REAL300018711626	0	58	0.0	-40.13	413.99	10.48	-29.65
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCN(CC3=CC=CC=C3Cl)CC1)C2	REAL300018711627	0	58	0.0	-47.38	417.71	10.63	-36.75
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCN(CC3=CC=CC=N3)CC1)C2	REAL300018711628	0	57	0.0	-36.91	386.65	7.97	-28.94
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN(C3=CC=C(F)C=C3)N=C1)C2	REAL300018711629	0	50	0.0	-56.37	376.39	10.75	-45.62
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN(C3=CC=C(Cl)C=C3)N=C1)C2	REAL300018711630	0	50	0.0	-55.68	386.71	11.20	-44.48
CC(C)(C)N1C=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=N1	REAL300018711631	0	52	0.0	-51.84	373.93	9.29	-42.55
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(OCC(F)(F)F)C=C1)C2	REAL300018711632	0	50	0.0	-51.10	381.45	10.19	-40.91
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(OCC[NH+]3CCCC3)C=C1)C2	REAL300018711633	0	63	1.0	-71.96	436.96	12.52	-59.44
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(C3=CC=CC(Cl)=C3)S1)C2	REAL300018711634	0	50	0.0	-40.08	389.71	12.82	-27.26
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN=C(N3CCCC3)N=C1)C2	REAL300018711635	0	53	0.0	-54.51	379.52	9.39	-45.12
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(OCC3=CC=NC=C3)C=C1)C2	REAL300018711636	0	56	0.0	-46.50	411.33	11.06	-35.44
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC(OCC3=CC=CC=N3)=C1)C2	REAL300018711637	0	56	0.0	-45.34	409.17	11.12	-34.22
C[NH+](C)CCOC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711638	0	59	1.0	-82.20	418.56	11.18	-71.02
COCCOC1=CC=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711639	0	54	0.0	-37.28	387.68	9.00	-28.28
COC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1Cl	REAL300018711640	0	47	0.0	-54.18	356.84	9.38	-44.80
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC3=CC(Cl)=CC(Cl)=C3OC1)C2	REAL300018711641	0	49	0.0	-54.23	390.08	11.03	-43.20
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CSC(C3=CC=CC=N3)=N1)C2	REAL300018711642	0	48	0.0	-34.42	362.75	8.41	-26.01
COC1=NC=C(Br)C=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711643	0	46	0.0	-37.93	352.04	7.03	-30.90
COC1=NC=CC=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711644	0	46	0.0	-39.69	325.71	6.72	-32.97
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(Br)C=N1)C2	REAL300018711645	0	42	0.0	-43.10	325.63	8.29	-34.81
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN=C(N3CCOCC3)S1)C2	REAL300018711646	0	52	0.0	-43.45	378.59	6.97	-36.48
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC3=NC=CC=C13)C2	REAL300018711647	0	48	0.0	-44.42	338.57	9.83	-34.59
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC(OCC(F)(F)F)=C1)C2	REAL300018711648	0	50	0.0	-38.04	373.65	10.20	-27.84
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC3=C1OCCO3)C2	REAL300018711649	0	49	0.0	-43.46	348.07	8.74	-34.72
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC3=C1OCCCO3)C2	REAL300018711650	0	52	0.0	-41.56	364.97	9.54	-32.02
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CC(C3=CC=CC(Cl)=C3)C1)C2	REAL300018711651	0	50	0.0	-43.39	367.11	11.88	-31.51
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CC(C3=CC=CC(Br)=C3)C1)C2	REAL300018711652	0	50	0.0	-43.32	371.68	11.99	-31.33
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CC(C3=CC=CC=C3Cl)C1)C2	REAL300018711653	0	50	0.0	-44.46	359.31	11.63	-32.83
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN=C(C3=CC=CC=C3)N=C1)C2	REAL300018711654	0	51	0.0	-49.07	374.35	10.84	-38.23
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN=C(N3CCOCC3)N=C1)C2	REAL300018711655	0	54	0.0	-55.59	388.65	7.89	-47.70
CCCOC1=CC=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711656	0	53	0.0	-36.13	375.55	10.53	-25.60
C#CCCOC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711657	0	52	0.0	-49.96	389.15	11.05	-38.91
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC(C3=CC=CC=C3)=CS1)C2	REAL300018711658	0	50	0.0	-41.89	370.97	12.23	-29.66
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(F)C(C3=CC=CS3)=C1)C2	REAL300018711659	0	50	0.0	-50.91	388.03	12.30	-38.61
CC1=C2C=C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)C=NC2=NN1	REAL300018711660	0	48	0.0	-57.93	348.09	8.06	-49.87
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC(OC3CCCC3)=C1)C2	REAL300018711661	0	57	0.0	-40.43	399.28	11.86	-28.57
CCC1=NC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)S1	REAL300018711662	0	45	0.0	-41.15	333.10	8.35	-32.80
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN=C3C=CC=CN13)C2	REAL300018711663	0	46	0.0	-54.50	336.18	9.95	-44.55
CN(C)C1=NC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)S1	REAL300018711664	0	47	0.0	-41.58	345.80	8.68	-32.90
CC(C)OC1=CC=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711665	0	53	0.0	-37.57	372.54	10.37	-27.20
CC1=CC=C(C2=NC(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)=CS2)C=C1	REAL300018711666	0	52	0.0	-32.74	388.72	10.96	-21.78
CC(C)C1=NC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CS1	REAL300018711667	0	48	0.0	-36.67	352.92	8.57	-28.10
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CSC(C3CC3)=N1)C2	REAL300018711668	0	46	0.0	-50.13	347.79	8.76	-41.37
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC(OCC3=CC=CC=C3F)=C1)C2	REAL300018711669	0	57	0.0	-38.23	417.67	12.95	-25.28
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CSC(COC3=CC=CC=C3)=N1)C2	REAL300018711670	0	53	0.0	-40.61	401.58	9.84	-30.77
CCC1=NC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CS1	REAL300018711671	0	45	0.0	-36.94	333.20	8.00	-28.94
CC(CCC1=CC=CC(F)=C1)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711672	0	52	0.0	-40.83	368.36	11.74	-29.09
CC1=CC=CC(CCC(C)[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711673	0	55	0.0	-36.45	377.88	12.35	-24.10
CC(CCC1=CC=CC(C(F)(F)F)=C1)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711674	0	55	0.0	-38.77	395.21	12.66	-26.11
CC1=CC=C(CCC(C)[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711675	0	55	0.0	-36.73	377.76	12.34	-24.39
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCC(F)(F)CC1)C2	REAL300018711676	0	46	0.0	-39.32	311.43	8.91	-30.41
CC(C1=CC=CC=C1)N1CCC([NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C1	REAL300018711677	0	58	0.0	-43.68	400.26	10.01	-33.67
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CC[NH+](CC3CC3)CC1)C2	REAL300018711678	0	56	1.0	-88.32	373.97	10.99	-77.33
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCN(CC3CC3)CC1)C2	REAL300018711678	1	55	0.0	-35.17	365.69	8.63	-26.54
CC(C)=CCOC1=CC=C(CCC(C)[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711679	0	66	0.0	-50.17	470.97	13.85	-36.32
CC(C)(C)C1=NC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CS1	REAL300018711680	0	51	0.0	-36.49	371.85	9.08	-27.41
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CSC(C3=CSC=C3)=N1)C2	REAL300018711681	0	46	0.0	-32.47	358.37	9.22	-23.25
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(C3=CC=CC(F)=C3)S1)C2	REAL300018711682	0	50	0.0	-40.68	379.39	12.38	-28.30
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCN(C3=CC=C(F)C=C3F)CC1)C2	REAL300018711683	0	55	0.0	-38.58	384.38	10.15	-28.43
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC3=NC=CN=C3C=C1)C2	REAL300018711684	0	47	0.0	-56.74	347.34	7.94	-48.80
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN3C=C(Cl)C=CC3=N1)C2	REAL300018711685	0	46	0.0	-39.79	348.84	10.55	-29.24
CC(C)(C)C1=NC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)S1	REAL300018711686	0	51	0.0	-41.44	371.99	9.32	-32.12
CC(C)C[NH+]1CCC([NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)CC1	REAL300018711687	0	58	1.0	-88.00	379.63	10.88	-77.12
CC(C)CN1CCC([NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)CC1	REAL300018711687	1	57	0.0	-48.75	378.28	8.51	-40.24
CC1=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C(C)S1	REAL300018711688	0	46	0.0	-38.42	331.97	10.06	-28.36
CC1=CC=C(C2=CC=C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)S2)C=C1	REAL300018711689	0	53	0.0	-44.56	398.59	12.95	-31.61
COC1=C(Cl)C=C(Cl)C=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711690	0	47	0.0	-45.81	373.40	9.95	-35.86
C#CCOC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711691	0	49	0.0	-50.78	367.65	10.27	-40.51
CCOC1=C(OC)C=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1OC	REAL300018711692	0	58	0.0	-53.78	422.19	9.60	-44.18
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCN(CC3=CC=NC=C3)CC1)C2	REAL300018711693	0	57	0.0	-42.40	393.02	8.37	-34.03
CC(C)(C)[NH+]1CCC([NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)CC1	REAL300018711694	0	58	1.0	-83.60	369.67	10.15	-73.45
CC(C)(C)N1CCC([NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)CC1	REAL300018711694	1	57	0.0	-35.42	363.78	7.88	-27.54
COC1=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CC=C1SC	REAL300018711695	0	51	0.0	-52.94	380.23	9.87	-43.07
CCC(C)OC1=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CC=C1OC	REAL300018711696	0	60	0.0	-52.22	430.64	11.06	-41.16
C=C(C)COC1=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CC=C1OC	REAL300018711697	0	58	0.0	-53.10	424.23	11.00	-42.10
COC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1OCCC(C)C	REAL300018711698	0	63	0.0	-52.44	452.48	11.75	-40.69
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCN(CCN3CCOCC3)CC1)C2	REAL300018711699	0	64	0.0	-46.26	430.60	5.63	-40.63
CCOCC1=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CC=C1OC	REAL300018711700	0	57	0.0	-43.97	408.64	9.75	-34.22
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC(C3=CC=CC=C3)=NN1)C2	REAL300018711701	0	50	0.0	-53.81	368.74	9.44	-44.37
CCCC(CC1=CC=CC=C1)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711702	0	55	0.0	-44.61	366.61	11.64	-32.97
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN(C3=CC=CC=C3)N=N1)C2	REAL300018711703	0	49	0.0	-43.48	358.04	9.36	-34.12
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=NC(C3=CC=CC=C3)=CS1)C2	REAL300018711704	0	49	0.0	-44.82	374.27	10.28	-34.54
CC(CCC1=CC=C(C(F)(F)F)C=C1)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711705	0	55	0.0	-38.32	395.10	12.66	-25.66
C=CCOC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1Cl	REAL300018711706	0	51	0.0	-43.16	385.31	10.90	-32.26
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN=C(C3=CC=CC=C3)S1)C2	REAL300018711707	0	49	0.0	-43.18	369.95	10.68	-32.50
COC1=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C2OC(C)CC2=C1	REAL300018711708	0	55	0.0	-40.47	391.44	9.40	-31.07
CN1N=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C2=CC=CC=C21	REAL300018711709	0	49	0.0	-40.48	355.10	9.45	-31.03
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=C3C=CC=CC3=NN1)C2	REAL300018711710	0	46	0.0	-48.29	332.02	8.15	-40.14
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=NNC3=CC=CC=C31)C2	REAL300018711710	1	46	0.0	-40.19	332.24	8.16	-32.03
CN(C)C1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1F	REAL300018711711	0	51	0.0	-47.01	365.93	9.08	-37.93
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=NC=CN1CC(F)(F)F)C2	REAL300018711712	0	46	0.0	-45.14	342.14	9.13	-36.01
CC1CCCCC1[NH+]1CCC([NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)CC1	REAL300018711713	0	65	1.0	-91.00	404.33	12.15	-78.85
CC(C)CC(CC1=CC=CC(Cl)=C1)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711714	0	58	0.0	-42.57	397.99	12.54	-30.03
CC1(C)CC2=CC(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)=CC=C2O1	REAL300018711715	0	54	0.0	-43.73	382.42	10.79	-32.94
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=COC(C3=CC=CC=C3)=N1)C2	REAL300018711716	0	49	0.0	-40.81	361.79	7.97	-32.84
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CSC(C3=CC=CS3)=N1)C2	REAL300018711717	0	46	0.0	-38.36	361.63	9.36	-29.00
CC(CC1=CSC=C1)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711718	0	46	0.0	-38.02	324.42	9.82	-28.20
COC1=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CC(C(F)(F)F)=C1	REAL300018711719	0	50	0.0	-52.35	379.38	9.75	-42.60
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(Br)C=C1Cl)C2	REAL300018711720	0	43	0.0	-44.61	339.15	10.60	-34.01
CC(CSC(C)(C)C)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711721	0	52	0.0	-39.12	355.77	10.30	-28.82
CN(C)C1=NC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)N1C	REAL300018711722	0	51	0.0	-42.98	363.40	8.66	-34.32
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=NC(C3=CC=CC=C3)=CN1)C2	REAL300018711723	0	50	0.0	-43.06	364.07	9.84	-33.22
CC(C)COC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711724	0	56	0.0	-42.76	398.13	11.27	-31.49
COCCOC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711725	0	54	0.0	-50.40	395.50	8.99	-41.41
CCC(CC1=CC=C(Cl)C=C1Cl)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711726	0	52	0.0	-29.09	380.53	12.20	-16.89
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1CCCC(C)(C)C1)C2	REAL300018711727	0	55	0.0	-37.69	359.02	10.85	-26.84
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(OC(F)F)C(Cl)=C1)C2	REAL300018711728	0	47	0.0	-45.76	360.33	9.66	-36.10
CC1=CC(N(C)C)=CC=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711729	0	54	0.0	-40.29	373.04	10.49	-29.80
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C3CCCC3=C1)C2	REAL300018711730	0	50	0.0	-40.72	350.55	11.45	-29.27
CC1=CC=CC=C1CC(C)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711731	0	52	0.0	-47.25	354.87	10.96	-36.29
CC1=CC=CC(CC(C)[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711732	0	52	0.0	-38.82	355.64	11.55	-27.27
COC1=CC2=C(C=C1C[NH2+]C1CC3CCC1(C(=O)[O-])C3(C)C)OCO2	REAL300018711733	0	50	0.0	-43.17	359.30	7.55	-35.62
COC1=CC(Cl)=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1OC	REAL300018711734	0	51	0.0	-38.90	373.73	9.13	-29.77
COC1=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)SC=C1	REAL300018711735	0	44	0.0	-37.45	325.26	7.94	-29.51
CC(C)COC1=CC=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711736	0	56	0.0	-36.04	395.66	11.23	-24.81
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(F)C3=CC=CC=C13)C2	REAL300018711737	0	49	0.0	-50.44	355.83	11.68	-38.76
C=CCOC1=C(Cl)C=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1OC	REAL300018711738	0	55	0.0	-48.50	418.53	10.90	-37.60
COC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1CN1C=CC=N1	REAL300018711739	0	57	0.0	-53.75	423.53	10.52	-43.23
CC1(C)CC2=CC=CC(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)=C2O1	REAL300018711740	0	54	0.0	-39.83	378.70	10.85	-28.98
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=NC3=C(CCCC3)S1)C2	REAL300018711741	0	49	0.0	-47.31	357.86	9.25	-38.06
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=NC=C1Br)C2	REAL300018711742	0	42	0.0	-45.21	316.82	8.31	-36.90
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=NC=C1Cl)C2	REAL300018711743	0	42	0.0	-45.69	313.21	8.21	-37.48
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC(F)=CC(Br)=C1)C2	REAL300018711744	0	43	0.0	-51.58	338.51	10.13	-41.45
CC(CC1=CC=C(F)C=C1Cl)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711745	0	49	0.0	-37.79	353.38	11.35	-26.44
CCC1=NC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=N1	REAL300018711746	0	47	0.0	-53.42	343.47	8.09	-45.33
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC(N3C=CC=N3)=C1)C2	REAL300018711747	0	50	0.0	-49.61	361.07	10.70	-38.91
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC3=CC=NC=C3C=C1)C2	REAL300018711748	0	48	0.0	-40.42	343.72	9.99	-30.43
CC1=C(Br)SC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711749	0	43	0.0	-39.78	336.63	9.97	-29.81
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC3=CC(Br)=CC=C3O1)C2	REAL300018711750	0	46	0.0	-47.10	358.51	10.65	-36.45
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN=C3CCCN13)C2	REAL300018711751	0	47	0.0	-43.77	328.49	9.06	-34.71
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCN(S(C)(=O)=O)CC1)C2	REAL300018711752	0	51	0.0	-46.93	359.72	5.36	-41.57
COC1=CC(F)=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711753	0	47	0.0	-43.65	340.96	8.90	-34.75
CC(CC1=CN=CC=N1)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711754	0	47	0.0	-36.71	330.81	7.15	-29.56
CC(C)(C)C1=NC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=N1	REAL300018711755	0	53	0.0	-45.27	375.88	9.61	-35.66
COC1=CC=CC=C1N1CCC([NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)CC1	REAL300018711756	0	59	0.0	-41.93	405.98	9.47	-32.46
CC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C(Cl)=C1	REAL300018711757	0	46	0.0	-34.66	336.46	10.59	-24.07
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C(Cl)=C1)C2	REAL300018711758	0	45	0.0	-63.84	352.00	10.57	-53.27
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CCC1=CC=CC(Cl)=C1)C2	REAL300018711759	0	46	0.0	-50.62	348.74	10.78	-39.84
CC1=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CC=C1OC1=CC=CN=C1	REAL300018711760	0	56	0.0	-50.79	415.92	11.34	-39.45
CC(CC1=CC=C(F)C=C1Br)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711761	0	49	0.0	-36.86	356.19	11.48	-25.38
CC1=CC=C(C2=NC=C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)S2)C=C1	REAL300018711762	0	52	0.0	-42.99	391.34	11.34	-31.65
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC(Cl)=CC3=CC=CN=C31)C2	REAL300018711763	0	48	0.0	-41.76	361.66	10.57	-31.19
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=C(Cl)C=CC3=CC=CN=C31)C2	REAL300018711764	0	48	0.0	-41.05	364.77	10.40	-30.65
CS(=O)C1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711765	0	48	0.0	-56.95	357.40	8.14	-48.81
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C([N+](=O)[O-])C=C1Cl)C2	REAL300018711766	0	45	0.0	-52.73	346.07	10.65	-42.08
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(C3=C(F)C=CC=C3F)O1)C2	REAL300018711767	0	50	0.0	-42.92	379.88	11.59	-31.33
CC1=CC(F)=CC=C1C1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)O1	REAL300018711768	0	53	0.0	-35.44	389.62	12.13	-23.31
CCC1=CC=C(C2=CC=C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)O2)C=C1	REAL300018711769	0	56	0.0	-40.61	408.28	12.87	-27.74
CC(C)C1CC([NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)CCO1	REAL300018711770	0	53	0.0	-39.58	353.97	8.65	-30.93
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C3CCCCC3=C1)C2	REAL300018711771	0	53	0.0	-40.17	367.74	12.03	-28.14
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCC(C3CCCCC3)CC1)C2	REAL300018711772	0	62	0.0	-37.17	401.36	12.51	-24.66
CC(C)CC(C)CC(C)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711773	0	57	0.0	-35.37	370.58	11.07	-24.30
CC1=CC=C(C(C)C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711774	0	52	0.0	-46.72	367.95	11.48	-35.24
COC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1C(C)(C)C	REAL300018711775	0	59	0.0	-48.57	411.98	11.51	-37.06
COCC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)O1	REAL300018711776	0	47	0.0	-37.07	339.00	7.52	-29.55
CC(C)(C)OC1=CC=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711777	0	56	0.0	-36.84	384.09	10.85	-25.99
CC(C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C)C1CCCCC1	REAL300018711778	0	55	0.0	-38.27	361.12	10.99	-27.28
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(S(N)(=O)=O)C=C1)C2	REAL300018711779	0	48	0.0	-59.03	365.40	4.44	-54.59
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCC3=CC=CC(Cl)=C3C1)C2	REAL300018711780	0	50	0.0	-39.92	356.48	11.53	-28.39
CCOC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C(C)=C1	REAL300018711781	0	53	0.0	-42.75	371.88	10.32	-32.43
COC1=CC(C)=CC=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711782	0	50	0.0	-40.28	354.70	9.56	-30.72
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC(Cl)=CC(Cl)=C1N)C2	REAL300018711783	0	45	0.0	-49.01	351.68	8.66	-40.35
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCC(C3=CC=C(F)C=C3)C1)C2	REAL300018711784	0	53	0.0	-49.91	376.89	11.88	-38.03
COCC1=CSC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711785	0	47	0.0	-41.07	350.44	8.47	-32.60
CCCC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)S1	REAL300018711786	0	49	0.0	-37.52	360.24	10.99	-26.53
CC(C)N1C=CN=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711787	0	49	0.0	-37.92	345.99	9.34	-28.58
CC1=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=CC=C1[N+](=O)[O-]	REAL300018711788	0	48	0.0	-54.33	345.27	10.70	-43.63
CC1=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CC=C1Br	REAL300018711789	0	46	0.0	-49.94	350.81	10.71	-39.23
COC1=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CC=C1Cl	REAL300018711790	0	47	0.0	-45.78	350.56	9.39	-36.39
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=C3OC=CC3=CC=C1)C2	REAL300018711791	0	46	0.0	-44.64	332.49	9.85	-34.79
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=NN(C3=CC=CC=C3)C=C1)C2	REAL300018711792	0	50	0.0	-44.03	368.23	10.63	-33.40
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN=C(C(F)(F)F)S1)C2	REAL300018711793	0	42	0.0	-46.50	330.99	8.06	-38.44
CCC1=NN(C)C=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711794	0	49	0.0	-48.99	355.01	8.64	-40.35
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=NN3CCCCC3=C1)C2	REAL300018711795	0	50	0.0	-35.33	347.08	8.82	-26.51
CCC1=CC=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711796	0	49	0.0	-46.73	354.20	10.96	-35.77
COC1=NC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)S1	REAL300018711797	0	43	0.0	-42.93	322.66	5.14	-37.79
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CC3=CC=C(Cl)C=C3C1)C2	REAL300018711798	0	47	0.0	-48.51	345.34	10.84	-37.67
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC3=C(C=N1)OCCO3)C2	REAL300018711799	0	48	0.0	-40.86	344.58	6.89	-33.97
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN=C3C=CC(Cl)=CN13)C2	REAL300018711800	0	46	0.0	-45.89	348.70	10.48	-35.41
CC1=CC=CN2C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)=CN=C12	REAL300018711801	0	49	0.0	-54.12	357.63	10.54	-43.58
CN1C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CN=C1Cl	REAL300018711802	0	43	0.0	-44.68	321.26	8.51	-36.17
CN1C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CN=C1Br	REAL300018711803	0	43	0.0	-44.50	325.55	8.53	-35.97
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN(C3=CC=C(F)C=C3)N=N1)C2	REAL300018711804	0	49	0.0	-43.93	364.45	9.43	-34.50
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC(C(F)(F)F)=NN1)C2	REAL300018711805	0	43	0.0	-54.21	330.60	6.87	-47.34
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC3=C(F)C=CC=C3N1)C2	REAL300018711806	0	47	0.0	-50.49	349.53	9.54	-40.95
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC3=CC=C(F)C=C3N1)C2	REAL300018711807	0	47	0.0	-52.38	349.43	9.53	-42.85
CCOC1=CC=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=N1	REAL300018711808	0	49	0.0	-32.72	351.50	7.08	-25.64
CC1=C(Cl)C=CC=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711809	0	46	0.0	-43.55	334.61	10.53	-33.02
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC3=CC=NC=C3S1)C2	REAL300018711810	0	45	0.0	-43.07	337.26	9.28	-33.79
CC1=CC=CC2=NC=C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)N21	REAL300018711811	0	49	0.0	-45.50	335.78	10.26	-35.24
CC(CCC1=NNC2=CC=CC=C21)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711812	0	55	0.0	-46.01	388.68	9.90	-36.11
C=CCCCCCC(C)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711813	0	55	0.0	-37.62	379.32	11.55	-26.07
CC1=CC(Cl)=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711814	0	46	0.0	-47.30	348.96	10.61	-36.69
COCC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711815	0	50	0.0	-41.96	360.24	9.28	-32.68
COCC(CC(C)(C)C)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711816	0	55	0.0	-46.42	368.92	8.47	-37.95
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC3=CC=CC(F)=C3N=C1)C2	REAL300018711817	0	48	0.0	-48.89	352.55	9.97	-38.92
CC1=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CC2=CC=CN=C12	REAL300018711818	0	51	0.0	-45.59	366.39	10.72	-34.87
CC(C)C1CCCC([NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C1	REAL300018711819	0	55	0.0	-42.25	358.70	10.42	-31.83
CCCOC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1C	REAL300018711820	0	56	0.0	-49.26	404.24	11.30	-37.96
COC1=C(C)C=NC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1C	REAL300018711821	0	52	0.0	-38.64	368.93	8.45	-30.19
COC1=CC2=CC=CC=C2C=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711822	0	53	0.0	-48.57	383.12	11.14	-37.43
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(S(C)(=O)=O)S1)C2	REAL300018711823	0	46	0.0	-54.08	362.43	6.19	-47.89
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=C3N=CC(Br)=CN3N=C1)C2	REAL300018711824	0	45	0.0	-45.01	349.05	9.07	-35.94
CC(C)(C)C1=CC=C(C2=CC=C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)O2)C=C1	REAL300018711825	0	62	0.0	-40.36	441.51	13.75	-26.61
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC(F)=C1N)C2	REAL300018711826	0	45	0.0	-43.83	321.18	7.66	-36.17
CC1CC([NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)CCN1CC1=CC=CC=C1	REAL300018711827	0	61	0.0	-39.20	407.88	10.39	-28.81
CC1CC([NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)CC[N@@H+]1CC1=CC=CC=C1	REAL300018711827	1	62	1.0	-89.56	405.27	12.26	-77.30
CC1CC([NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)CC[N@H+]1CC1=CC=CC=C1	REAL300018711827	1	62	1.0	-90.03	405.06	12.27	-77.76
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(C(F)F)C=C1)C2	REAL300018711828	0	46	0.0	-44.41	337.38	10.42	-33.99
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC3=CC(Cl)=CN=C3O1)C2	REAL300018711829	0	45	0.0	-44.02	344.56	7.50	-36.52
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC3=C1CCC3)C2	REAL300018711830	0	50	0.0	-38.69	348.57	11.45	-27.24
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=NC(Cl)=CS1)C2	REAL300018711831	0	39	0.0	-44.53	312.88	7.08	-37.45
COC1=NSC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711832	0	43	0.0	-44.90	322.23	5.55	-39.35
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN=C3C=CC(Br)=CN13)C2	REAL300018711833	0	46	0.0	-45.90	353.26	10.58	-35.32
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=NC=CC3=CC=CC=C31)C2	REAL300018711834	0	48	0.0	-38.43	343.79	9.90	-28.53
CCN(C1=CC=CC=C1)C1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711835	0	61	0.0	-50.25	443.56	14.20	-36.05
CCN(CC)C1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1F	REAL300018711836	0	57	0.0	-53.62	410.59	10.58	-43.04
COC1=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C(SC)C=C1OC	REAL300018711837	0	55	0.0	-43.83	399.50	9.67	-34.16
CN(C)C1=CC=C(N2CCC([NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)CC2)C=C1	REAL300018711838	0	63	0.0	-47.40	427.41	10.20	-37.20
CC(CCC1=CC=CC=C1[N+](=O)[O-])[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711839	0	54	0.0	-54.84	385.94	12.02	-42.82
CC1CC([NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)CC(C2=CC=CC=C2)C1	REAL300018711840	0	59	0.0	-42.49	396.25	13.19	-29.30
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN=C(C3CC3)O1)C2	REAL300018711841	0	46	0.0	-42.81	333.87	6.84	-35.97
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=NC3=CC=C(F)C=C3S1)C2	REAL300018711842	0	45	0.0	-44.27	343.21	9.05	-35.22
COC1=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CC2=CC=CC=C21	REAL300018711843	0	53	0.0	-43.93	379.63	11.14	-32.79
CCOC1=CN=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711844	0	49	0.0	-44.88	351.32	7.94	-36.94
CCOC1=CC(F)=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711845	0	50	0.0	-50.27	368.59	9.74	-40.53
COC1=CC=C(C(C)C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711846	0	53	0.0	-49.55	376.02	10.09	-39.46
CN1N=C(C2CC2)C=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711847	0	50	0.0	-46.89	357.47	9.21	-37.68
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CC[N@@H+]3CCCC3C1)C2	REAL300018711848	0	53	1.0	-93.07	352.87	9.77	-83.30
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CC[N@H+]3CCCC3C1)C2	REAL300018711848	1	53	1.0	-98.37	336.41	9.76	-88.61
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCC3(CCCCC3)CC1)C2	REAL300018711849	0	59	0.0	-40.15	369.03	11.33	-28.82
CC([NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C)C(C)C1=CC=CC=C1	REAL300018711850	0	52	0.0	-44.70	360.86	11.16	-33.54
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CC3=C(C1)C1=CC=CC=C1N3)C2	REAL300018711851	0	51	0.0	-42.70	353.05	10.37	-32.33
COC1=CC=CC2=C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)C=CC=C12	REAL300018711852	0	53	0.0	-49.34	378.68	10.99	-38.35
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=NN1CC1CC1)C2	REAL300018711853	0	50	0.0	-46.06	352.02	9.24	-36.82
CC(CCC1=CC=CN=C1)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711854	0	51	0.0	-51.26	362.12	9.81	-41.45
CC(C)C1=CC=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711855	0	52	0.0	-36.95	362.92	11.43	-25.52
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(S(N)(=O)=O)O1)C2	REAL300018711856	0	45	0.0	-39.93	339.82	2.63	-37.30
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CC=C(C3=CC=C(F)C=C3)CC1)C2	REAL300018711857	0	54	0.0	-40.36	379.34	12.40	-27.96
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCC3(CCOCC3)CC1)C2	REAL300018711858	0	57	0.0	-51.98	367.15	8.86	-43.12
COC1=CN=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1C	REAL300018711859	0	49	0.0	-44.08	343.67	7.70	-36.38
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CCC1=CC=C(F)C=C1Cl)C2	REAL300018711860	0	46	0.0	-38.07	346.86	10.80	-27.27
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC3=CN=CC=C3O1)C2	REAL300018711861	0	45	0.0	-48.48	331.95	8.30	-40.18
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(C(F)(F)F)S1)C2	REAL300018711862	0	43	0.0	-47.07	340.20	9.82	-37.25
CC1=C2C=C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)NC2=CC=C1	REAL300018711863	0	50	0.0	-50.63	363.94	10.11	-40.52
CCOC1CCC([NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)CC1	REAL300018711864	0	53	0.0	-37.42	354.28	8.81	-28.61
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CSC(C(F)(F)F)=C1)C2	REAL300018711865	0	43	0.0	-36.21	333.33	9.65	-26.56
CCCOC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C(C)=C1	REAL300018711866	0	56	0.0	-42.47	393.39	11.10	-31.37
COC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1OC1CC1	REAL300018711867	0	55	0.0	-46.48	394.49	10.43	-36.05
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCC3(CCCC3)CC1)C2	REAL300018711868	0	56	0.0	-37.20	361.78	11.06	-26.14
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(C(F)F)N=C1)C2	REAL300018711869	0	45	0.0	-53.51	340.45	8.56	-44.95
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCC3=CC=CC=C3CC1)C2	REAL300018711870	0	53	0.0	-48.12	359.90	11.45	-36.67
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=NC=C(Br)S1)C2	REAL300018711871	0	39	0.0	-43.15	311.62	7.40	-35.75
CCC1(C)CCC([NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)CC1	REAL300018711872	0	55	0.0	-50.01	352.62	9.96	-40.05
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCCC3=CC=CC=C3C1)C2	REAL300018711873	0	53	0.0	-42.53	359.91	11.50	-31.03
CN1C=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C(C(F)F)=N1	REAL300018711874	0	46	0.0	-46.63	338.99	8.11	-38.52
CC([NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C)C1CCCCCC1	REAL300018711875	0	55	0.0	-37.75	349.50	10.61	-27.14
CC([NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300018711876	0	55	0.0	-38.61	384.96	11.86	-26.75
CCC1(CC)CCC([NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)CC1	REAL300018711877	0	58	0.0	-36.96	367.38	10.85	-26.11
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC3=C1CCOC3)C2	REAL300018711878	0	51	0.0	-43.31	351.97	9.51	-33.80
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1CC1C1=CC=C(F)C=C1)C2	REAL300018711879	0	50	0.0	-49.66	366.08	11.68	-37.98
CC(CC1=COC2=CC=CC=C12)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711880	0	52	0.0	-44.73	363.02	11.23	-33.50
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC(S(N)(=O)=O)=C1)C2	REAL300018711881	0	48	0.0	-40.76	356.96	4.45	-36.31
CCCN1N=CC=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711882	0	49	0.0	-49.36	350.55	8.82	-40.54
CC1=CC=C2C=C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)NC2=C1	REAL300018711883	0	50	0.0	-44.22	358.40	10.14	-34.08
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=C3CCCN3N=C1)C2	REAL300018711884	0	47	0.0	-42.11	331.63	8.13	-33.98
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=NN3CCCC3=C1)C2	REAL300018711885	0	47	0.0	-36.54	329.02	8.00	-28.54
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=NC=C(C(F)(F)F)S1)C2	REAL300018711886	0	42	0.0	-47.08	336.47	7.83	-39.25
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCCCC(C3=CC=CC=C3)C1)C2	REAL300018711887	0	59	0.0	-50.76	395.04	12.51	-38.25
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC3=CC=CN=C3O1)C2	REAL300018711888	0	45	0.0	-48.29	331.99	6.99	-41.30
CC1=CC(C)=CC(C2=CC=C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)C=C2)=C1	REAL300018711889	0	59	0.0	-43.09	422.21	14.28	-28.81
CC1=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CC=C1N1C=NC=N1	REAL300018711890	0	52	0.0	-44.77	371.68	13.12	-31.65
CCC1CCCC([NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)CC1	REAL300018711891	0	55	0.0	-45.03	357.84	10.45	-34.58
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCCC(C)(C)CC1)C2	REAL300018711892	0	55	0.0	-42.51	340.14	10.02	-32.49
CC(C)(C)C1CCCC([NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)CC1	REAL300018711893	0	61	0.0	-42.98	386.77	11.34	-31.64
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC3=CC(F)=CC=C3O1)C2	REAL300018711894	0	46	0.0	-48.05	343.63	10.10	-37.95
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(OCC(F)F)C=C1)C2	REAL300018711895	0	50	0.0	-52.43	374.89	10.04	-42.39
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC3=C(C=C1OC(F)F)OCO3)C2	REAL300018711896	0	50	0.0	-46.68	369.05	7.83	-38.85
COC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C(Br)=C1	REAL300018711897	0	47	0.0	-43.00	350.92	9.37	-33.63
COCC1=CC=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711898	0	50	0.0	-48.85	366.38	9.25	-39.60
CC1=NN(C2=CC=C(Cl)C=C2)C=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711899	0	53	0.0	-51.84	406.27	11.84	-40.00
CN(C)CC1=NC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CS1	REAL300018711900	0	50	0.0	-37.29	367.72	6.22	-31.07
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(SC3=CC=CC=C3)C=C1)C2	REAL300018711901	0	54	0.0	-51.70	411.75	13.58	-38.12
CCC(CC1=CC=C(OC)C(OC)=C1)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711902	0	60	0.0	-37.19	408.84	10.46	-26.73
CC1=CC=C(CC[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711903	0	49	0.0	-47.52	353.43	10.95	-36.57
COC1=CC(C)=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1OC	REAL300018711904	0	54	0.0	-44.43	379.24	9.28	-35.15
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC=C1C1CC1)C2	REAL300018711905	0	50	0.0	-44.57	352.37	11.50	-33.07
CC1=C(Br)C=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)S1	REAL300018711906	0	43	0.0	-37.05	334.05	9.96	-27.09
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CCC1=CC=C(F)C=C1F)C2	REAL300018711907	0	46	0.0	-38.80	338.55	10.41	-28.39
CC1=CC(CC[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CC(C)=C1	REAL300018711908	0	52	0.0	-47.39	374.83	11.60	-35.79
COC1=CC=C(CC(C)[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C(C)=C1OC	REAL300018711909	0	60	0.0	-35.80	413.79	10.72	-25.08
COC1=CC=C(N2C=C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)C=N2)C=C1	REAL300018711910	0	54	0.0	-56.63	399.47	9.98	-46.65
CC(CCC1=CSC=C1)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711911	0	49	0.0	-36.30	346.42	10.60	-25.70
COCCC1=CC=C(OCC(C)[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711912	0	60	0.0	-52.50	432.71	10.20	-42.30
CCC(CC1=CC=C(Br)C=C1)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711913	0	52	0.0	-37.04	370.47	11.80	-25.24
CC1=NN(C2=CC=CC=C2Cl)C=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711914	0	53	0.0	-52.51	401.84	12.01	-40.50
CN(CC1=CC=CS1)C1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711915	0	58	0.0	-41.35	425.16	12.91	-28.44
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCCC(C3=CC=C(Cl)C=C3)C1)C2	REAL300018711916	0	56	0.0	-40.92	397.85	12.89	-28.03
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC(C3=CC=CC=N3)=NN1)C2	REAL300018711917	0	49	0.0	-49.40	361.32	7.77	-41.63
CC(CC1=CN(C)N=C1)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711918	0	49	0.0	-40.15	343.08	8.59	-31.56
CN1N=CC2=CC(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)=CN=C21	REAL300018711919	0	48	0.0	-49.74	349.35	8.67	-41.07
CC(CCC1=CC=C(F)C=C1F)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711920	0	52	0.0	-39.09	373.80	11.78	-27.31
CSC1=CC(Br)=CC=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711921	0	47	0.0	-42.15	362.16	11.07	-31.08
CCC(CC1=CC=C(C(F)(F)F)C=C1)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711922	0	55	0.0	-38.95	387.91	12.17	-26.78
COCC(CC1CCOCC1)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711923	0	57	0.0	-41.57	378.89	7.36	-34.21
CN1C=C(CCC[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=N1	REAL300018711924	0	49	0.0	-53.46	356.33	8.85	-44.61
CN1CCN(C2=NC=C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)C=N2)CC1	REAL300018711925	0	58	0.0	-48.34	408.54	7.84	-40.50
C[NH+]1CCN(C2=NC=C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)C=N2)CC1	REAL300018711925	1	59	1.0	-88.01	416.78	10.15	-77.86
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CC=C(C3=CC=C(Cl)C=C3)CC1)C2	REAL300018711926	0	54	0.0	-39.62	389.65	12.85	-26.77
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=C(C3CC3)N(C3=CC=CC=C3)N=N1)C2	REAL300018711927	0	56	0.0	-56.13	412.26	11.10	-45.03
CN1C2=CC=C(C(F)(F)F)C=C2N=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711928	0	52	0.0	-46.61	395.18	10.87	-35.74
CC1CCC2=C(C1)SC(C[NH2+]C1CC3CCC1(C(=O)[O-])C3(C)C)=N2	REAL300018711929	0	52	0.0	-41.96	374.45	9.89	-32.07
CCC1=CN=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)S1	REAL300018711930	0	45	0.0	-41.71	333.32	8.25	-33.46
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCC3COCCC3C1)C2	REAL300018711931	0	54	0.0	-39.73	356.61	8.84	-30.89
CC1(C)CC2(CC([NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)C2)CO1	REAL300018711932	0	54	0.0	-46.46	371.92	9.00	-37.46
CC1CC2(CC([NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)C2)CO1	REAL300018711933	0	51	0.0	-46.61	350.92	8.19	-38.42
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCOC3=CC=CC=C3C1)C2	REAL300018711934	0	51	0.0	-37.57	348.64	9.81	-27.76
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCCC3=C(C=CS3)C1)C2	REAL300018711935	0	50	0.0	-34.79	347.89	10.76	-24.03
CN1C=NC2=CC=CC(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)=C21	REAL300018711936	0	49	0.0	-46.83	344.40	10.80	-36.03
COC1=CC=C(C)C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711937	0	50	0.0	-40.22	345.44	9.38	-30.84
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=NOC(C3CCC3)=C1)C2	REAL300018711938	0	49	0.0	-32.48	347.64	9.74	-22.74
CC1(C2=CC(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)=NO2)CC1	REAL300018711939	0	49	0.0	-38.35	352.71	9.69	-28.66
CCC1=CC=CC=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711940	0	49	0.0	-39.39	338.57	10.81	-28.58
CC1=CC(F)=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711941	0	46	0.0	-48.12	338.64	10.18	-37.94
CC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C(C)=C1C	REAL300018711942	0	52	0.0	-39.26	354.70	11.25	-28.01
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN=C3CCCCCN13)C2	REAL300018711943	0	53	0.0	-42.58	358.53	9.89	-32.69
COC1=CC=C2SC(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)=CC2=C1	REAL300018711944	0	50	0.0	-38.02	369.41	10.31	-27.71
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC(C3=CC=CC=C3)=NO1)C2	REAL300018711945	0	49	0.0	-46.22	360.10	10.69	-35.53
CCN1CCC2=CC(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)=CC=C21	REAL300018711946	0	55	0.0	-48.38	390.31	10.10	-38.28
CC1(C)CC2(CO1)CCC([NH2+]C1CC3CCC1(C(=O)[O-])C3(C)C)CC2	REAL300018711947	0	60	0.0	-39.02	388.99	9.72	-29.30
CSC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1Cl	REAL300018711948	0	47	0.0	-54.31	366.54	10.99	-43.32
CC1=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CC=C1C1CC1	REAL300018711949	0	53	0.0	-46.96	377.74	12.15	-34.81
COC1=CC=CC2=C1CCCC([NH2+]C1CC3CCC1(C(=O)[O-])C3(C)C)C2	REAL300018711950	0	57	0.0	-42.22	384.91	10.95	-31.27
CCOC1=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CC=N1	REAL300018711951	0	49	0.0	-50.21	360.26	7.18	-43.03
CC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1C1CC1	REAL300018711952	0	53	0.0	-36.99	369.12	12.13	-24.86
CC1=NN(C2=CC=C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)C(C)=C2)C=C1	REAL300018711953	0	56	0.0	-49.88	400.26	11.93	-37.95
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(C(F)(F)C(F)(F)F)C=C1)C2	REAL300018711954	0	49	0.0	-45.17	376.38	11.42	-33.75
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711955	0	53	0.0	-48.54	396.01	11.79	-36.75
CC1=NN(C2=CC=C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)C=C2)C=C1Cl	REAL300018711956	0	53	0.0	-52.83	407.43	11.78	-41.05
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN=C(C3CCOCC3)O1)C2	REAL300018711957	0	53	0.0	-44.48	377.42	5.99	-38.49
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=NOC(C3CC3)=C1)C2	REAL300018711958	0	46	0.0	-38.52	333.72	9.26	-29.26
CC1OC2=CC=C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)C=C2C1C	REAL300018711959	0	54	0.0	-49.66	388.67	10.69	-38.97
CC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1OC(F)F	REAL300018711960	0	50	0.0	-44.79	364.34	9.86	-34.93
CC(C)C1=CC=C(O)C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711961	0	53	0.0	-39.92	373.95	8.74	-31.18
CC1=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)NN=C1C(F)(F)F	REAL300018711962	0	46	0.0	-47.32	338.93	7.47	-39.85
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCC3(CCC3)CC1)C2	REAL300018711963	0	53	0.0	-37.27	347.81	10.56	-26.71
CC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1O	REAL300018711964	0	47	0.0	-48.10	342.41	7.43	-40.67
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=NC(C3CC3)=CS1)C2	REAL300018711965	0	46	0.0	-42.80	338.32	8.72	-34.08
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN(CC3CC3)N=N1)C2	REAL300018711966	0	49	0.0	-45.41	358.87	8.41	-37.00
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C3CCOC3=C1)C2	REAL300018711967	0	48	0.0	-51.85	347.09	9.34	-42.51
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=NC3=C(CCCC3)N1)C2	REAL300018711968	0	50	0.0	-43.61	352.29	8.58	-35.03
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C3COCCC3=C1)C2	REAL300018711969	0	51	0.0	-42.11	358.71	9.64	-32.47
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN=CC(C3=CC=CN=C3)=C1)C2	REAL300018711970	0	51	0.0	-54.37	375.61	9.38	-44.99
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CC(COCC3=CC=CC=C3)C1)C2	REAL300018711971	0	57	0.0	-45.74	409.73	11.24	-34.50
CSC1=CC=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711972	0	47	0.0	-39.85	345.35	10.54	-29.31
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CCC3=CC(Cl)=CC=C3C1)C2	REAL300018711973	0	50	0.0	-39.91	359.10	11.60	-28.31
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CC(C3=CC=CC=C3Br)C1)C2	REAL300018711974	0	50	0.0	-44.27	363.31	11.73	-32.54
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(CC3CC3)S1)C2	REAL300018711975	0	50	0.0	-37.58	370.34	11.78	-25.80
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(OC3CC3)C=C1)C2	REAL300018711976	0	51	0.0	-50.72	371.91	10.45	-40.27
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(OC(F)(F)F)C=C1F)C2	REAL300018711977	0	47	0.0	-48.66	356.71	9.34	-39.32
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC(C(F)(F)C(F)(F)F)=C1)C2	REAL300018711978	0	49	0.0	-46.26	376.35	11.41	-34.85
CC1=NC=CN1C1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C(C)=C1	REAL300018711979	0	56	0.0	-48.37	400.35	12.55	-35.82
CC1=C(C)N(C2=CC=C(C[NH2+]C3CC4CCC3(C(=O)[O-])C4(C)C)C=C2)C=N1	REAL300018711980	0	56	0.0	-56.13	412.01	13.22	-42.91
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=C(C3CC3)C(C3CC3)=C1)C2	REAL300018711981	0	57	0.0	-40.70	399.99	13.56	-27.14
C[NH+](C)CCC1=CC=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=C1	REAL300018711982	0	58	1.0	-75.46	406.02	12.29	-63.17
CC1=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)OC2=CC=C(F)C=C12	REAL300018711983	0	49	0.0	-42.19	359.86	10.75	-31.44
CC(CC1=CC=C(Cl)C=C1F)[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711984	0	49	0.0	-38.89	358.29	11.26	-27.63
CN1N=C(C2=CC=CC=C2)C=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711985	0	53	0.0	-47.43	384.98	10.77	-36.66
CCCN1C=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=N1	REAL300018711986	0	49	0.0	-42.19	355.23	8.85	-33.34
CC(C)N1C=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=N1	REAL300018711987	0	49	0.0	-41.95	352.42	8.60	-33.35
CC(C)(C)C1=CN=CC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=C1	REAL300018711988	0	54	0.0	-42.15	376.44	10.03	-32.12
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=NN(CC(F)(F)F)C=C1)C2	REAL300018711989	0	46	0.0	-45.30	351.61	8.59	-36.71
CN1C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=NC2=C1CCCC2	REAL300018711990	0	53	0.0	-42.02	372.91	10.19	-31.83
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC3=CC=CC=C3C=N1)C2	REAL300018711991	0	48	0.0	-50.48	352.27	9.95	-40.53
COC1=NC(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)=CC=C1C	REAL300018711992	0	49	0.0	-39.03	352.45	6.92	-32.11
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC(C(F)F)=C1F)C2	REAL300018711993	0	46	0.0	-54.96	345.18	10.38	-44.58
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC=CC3=C1COCC3)C2	REAL300018711994	0	51	0.0	-42.63	351.86	9.53	-33.10
CCOC1=CC=C(Cl)C=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711995	0	50	0.0	-39.58	371.87	10.34	-29.24
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CC3=C(CCCC3)O1)C2	REAL300018711996	0	50	0.0	-43.71	353.62	10.34	-33.37
CCC(C)N1N=CC=C1C[NH2+]C1CC2CCC1(C(=O)[O-])C2(C)C	REAL300018711997	0	52	0.0	-49.08	372.41	9.28	-39.80
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]CC1=CN(C3CCCCC3)N=C1)C2	REAL300018711998	0	56	0.0	-41.83	389.78	10.57	-31.26
CC1(C)C2CCC1(C(=O)[O-])C([NH2+]C1CC3CCCCC3C1)C2	REAL300018711999	0	53	0.0	-45.61	344.25	10.26	-35.35
COC1=C(C[NH2+]C2CC3CCC2(C(=O)[O-])C3(C)C)C=CC=C1C(C)(C)C	REAL300018712000	0	59	0.0	-39.83	396.20	11.43	-28.40
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=C1	REAL300018723301	0	32	-2.0	-119.06	309.16	3.27	-115.79
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=C1	REAL300018723302	0	32	-2.0	-103.62	309.15	3.28	-100.34
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL300018723303	0	34	-2.0	-124.47	307.94	2.15	-122.32
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)N=C1	REAL300018723304	0	31	-2.0	-101.96	305.19	1.36	-100.60
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=N1	REAL300018723305	0	31	-2.0	-103.06	305.02	1.49	-101.57
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL300018723306	0	35	-2.0	-114.19	314.62	2.72	-111.47
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL300018723307	0	37	-2.0	-126.43	322.77	2.46	-123.97
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL300018723308	0	34	-2.0	-104.36	315.21	2.56	-101.80
O=C([O-])COC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=C1	REAL300018723309	0	36	-2.0	-101.74	340.16	3.56	-98.18
O=C([O-])COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=C1	REAL300018723310	0	36	-2.0	-113.10	340.23	3.55	-109.55
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC=CC1	REAL300018723311	0	33	-2.0	-125.67	304.05	2.61	-123.06
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL300018723312	0	37	-2.0	-121.70	318.11	2.46	-119.24
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC2CCC1C2	REAL300018723313	0	39	-2.0	-131.18	332.11	3.47	-127.71
O=C([O-])C1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL300018723314	0	38	-2.0	-126.14	327.49	3.21	-122.93
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL300018723315	0	35	-2.0	-121.05	311.12	2.88	-118.17
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CCCC1	REAL300018723316	0	38	-2.0	-128.72	334.12	3.40	-125.32
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=C1	REAL300018723317	0	35	-2.0	-112.61	330.55	3.93	-108.68
O=C([O-])CN1C=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)N=N1	REAL300018723318	0	31	-2.0	-107.83	308.60	-0.17	-108.00
O=C([O-])COCC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)N=CO1	REAL300018723319	0	35	-2.0	-123.68	339.67	-1.42	-125.10
CC1(C)C(C)(C)C1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL300018723320	0	41	-2.0	-125.54	346.20	3.36	-122.18
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCO1	REAL300018723321	0	33	-2.0	-127.58	306.44	1.07	-126.51
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL300018723322	0	32	-2.0	-111.63	310.09	1.37	-110.26
O=C([O-])CCC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CO1	REAL300018723323	0	39	-2.0	-102.36	348.36	1.87	-100.49
O=C([O-])C=CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=CO1	REAL300018723324	0	33	-2.0	-105.22	325.96	2.67	-102.55
O=C(C=CC1=CC=C(C(=O)[O-])O1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL300018723325	0	33	-2.0	-105.53	327.52	2.99	-102.54
O=C([O-])CN1C=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1=O	REAL300018723326	0	35	-2.0	-125.10	333.58	3.01	-122.09
CC(C)(C(=O)[O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=C1	REAL300018723327	0	41	-2.0	-109.09	362.24	4.91	-104.18
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCC1	REAL300018723328	0	35	-2.0	-125.99	311.90	2.71	-123.28
O=C([O-])[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL300018723329	0	38	-2.0	-117.48	334.02	3.41	-114.07
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C(Br)=C1	REAL300018723330	0	32	-2.0	-100.48	325.37	3.84	-96.64
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300018723331	0	31	-2.0	-108.34	301.43	-1.62	-109.96
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300018723332	0	31	-2.0	-120.91	301.50	-1.63	-122.54
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL300018723333	0	34	-2.0	-135.75	293.41	-1.71	-137.46
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL300018723334	0	30	-2.0	-116.25	291.82	-1.25	-117.50
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C(COCC(=O)[O-])OC=N1	REAL300018723335	0	30	-2.0	-131.31	300.93	-6.60	-137.91
CC1(C)C(C)(C)C1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(N)=O	REAL300018723336	0	36	-2.0	-130.89	305.89	-1.70	-132.59
NC(=O)CS(=O)(=O)[N-]C(=O)C1COC(CCC(=O)[O-])C1	REAL300018723337	0	34	-2.0	-108.55	309.74	-3.24	-111.79
NC(=O)CS(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL300018723338	0	28	-2.0	-112.70	287.23	-2.50	-115.20
NC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300018723339	0	28	-2.0	-110.98	288.79	-2.20	-113.18
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN(CC(=O)[O-])C1=O	REAL300018723340	0	30	-2.0	-128.53	294.85	-2.17	-130.70
CC(C)(C(=O)[O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL300018723341	0	36	-2.0	-116.65	325.26	-0.24	-116.89
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1Br	REAL300018723342	0	27	-2.0	-106.79	286.63	-1.34	-108.13
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(=O)[O-])=C2)C2=NC=CC=C2C=C1	REAL300018723343	0	38	-2.0	-135.12	344.63	5.64	-129.48
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=C2)C2=NC=CC=C2C=C1	REAL300018723344	0	38	-2.0	-119.03	344.60	5.59	-113.44
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C2=NC=CC=C2C=C1	REAL300018723345	0	37	-2.0	-145.47	324.13	4.78	-140.69
CC1=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C)C2=NC=CC=C2C=C1	REAL300018723346	0	40	-2.0	-145.37	338.26	4.55	-140.82
CC1=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C2=NC=CC=C2C=C1	REAL300018723347	0	37	-2.0	-130.54	329.18	4.16	-126.38
CC1=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])C2=NC=CC=C2C=C1	REAL300018723348	0	35	-2.0	-134.74	321.31	3.44	-131.30
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=N2)C2=NC=CC=C2C=C1	REAL300018723349	0	37	-2.0	-118.02	340.82	3.71	-114.31
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])N=C2)C2=NC=CC=C2C=C1	REAL300018723350	0	37	-2.0	-118.55	340.49	3.86	-114.69
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C2=NC=CC=C2C=C1	REAL300018723351	0	41	-2.0	-132.33	349.79	5.11	-127.22
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC2=CC=CN=C21	REAL300018723352	0	43	-2.0	-142.38	356.98	5.09	-137.29
CC1=C(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])C2=NC=CC=C2C=C1	REAL300018723353	0	40	-2.0	-120.87	350.68	4.94	-115.93
CC1=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)C2=NC=CC=C2C=C1	REAL300018723354	0	38	-2.0	-144.70	330.14	4.45	-140.25
CC1=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)C2=NC=CC=C2C=C1	REAL300018723355	0	39	-2.0	-147.40	339.69	4.97	-142.43
CC1=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C)C2=NC=CC=C2C=C1	REAL300018723356	0	43	-2.0	-143.12	353.58	4.86	-138.26
CC1=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)C2=NC=CC=C2C=C1	REAL300018723357	0	38	-2.0	-145.96	337.45	4.78	-141.18
CC1=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC3CCC2C3)C2=NC=CC=C2C=C1	REAL300018723358	0	45	-2.0	-153.41	367.62	5.80	-147.61
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(C(=O)[O-])CC2)C2=NC=CC=C2C=C1	REAL300018723359	0	44	-2.0	-144.19	361.64	5.59	-138.60
CC1=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC2(C)C)C2=NC=CC=C2C=C1	REAL300018723360	0	41	-2.0	-144.03	346.59	5.32	-138.71
CC1=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CCCC2)C2=NC=CC=C2C=C1	REAL300018723361	0	44	-2.0	-149.48	370.21	5.79	-143.69
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC3=CC=CN=C32)=C1	REAL300018723362	0	41	-2.0	-131.23	366.01	6.24	-124.99
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN(CC(=O)[O-])N=N2)C2=NC=CC=C2C=C1	REAL300018723363	0	37	-2.0	-125.03	344.06	2.12	-122.91
CC1=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])C(C)(C)C2(C)C)C2=NC=CC=C2C=C1	REAL300018723364	0	47	-2.0	-147.48	381.97	5.79	-141.69
CC1=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCO2)C2=NC=CC=C2C=C1	REAL300018723365	0	39	-2.0	-151.56	341.91	3.46	-148.10
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(C(=O)[O-])=NN2C)C2=NC=CC=C2C=C1	REAL300018723366	0	38	-2.0	-124.99	345.72	3.71	-121.28
CC1=C(S(=O)(=O)[N-]C(=O)C2COC(CCC(=O)[O-])C2)C2=NC=CC=C2C=C1	REAL300018723367	0	45	-2.0	-117.17	383.82	4.19	-112.98
CC1=C(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)C2=NC=CC=C2C=C1	REAL300018723368	0	38	-2.0	-144.18	334.02	4.61	-139.57
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC(C=CC(=O)[O-])=C2)C2=NC=CC=C2C=C1	REAL300018723369	0	39	-2.0	-119.33	361.43	5.03	-114.30
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])C2=NC=CC=C2C=C1	REAL300018723370	0	38	-2.0	-142.24	334.17	4.55	-137.69
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(C(=O)[O-])O2)C2=NC=CC=C2C=C1	REAL300018723371	0	39	-2.0	-122.00	362.98	5.29	-116.71
CC1=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCC2)C2=NC=CC=C2C=C1	REAL300018723372	0	41	-2.0	-147.71	347.54	5.07	-142.64
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C(=O)[O-])C2)C2=NC=CC=C2C=C1	REAL300018723373	0	44	-2.0	-132.86	369.01	5.74	-127.12
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300018723374	0	31	-2.0	-128.83	302.98	3.72	-125.11
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300018723375	0	31	-2.0	-111.07	302.97	3.73	-107.34
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300018723376	0	30	-2.0	-108.54	299.01	1.80	-106.74
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300018723377	0	30	-2.0	-110.10	298.84	1.94	-108.16
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300018723378	0	34	-2.0	-123.72	308.45	3.16	-120.56
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL300018723379	0	36	-2.0	-130.87	316.58	2.91	-127.96
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300018723380	0	35	-2.0	-109.22	333.99	4.01	-105.21
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300018723381	0	35	-2.0	-122.49	334.05	4.00	-118.49
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL300018723382	0	36	-2.0	-127.01	311.94	2.91	-124.10
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC3CCC2C3)CC1	REAL300018723383	0	38	-2.0	-136.80	325.97	3.92	-132.88
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300018723384	0	37	-2.0	-111.43	327.86	3.85	-107.58
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL300018723385	0	34	-2.0	-127.71	310.46	3.21	-124.50
N#CC1(CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CCCC2)CC1	REAL300018723386	0	37	-2.0	-129.41	322.42	3.95	-125.46
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)=C1	REAL300018723387	0	34	-2.0	-117.50	324.39	4.37	-113.13
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN(CC(=O)[O-])N=N2)CC1	REAL300018723388	0	30	-2.0	-113.96	302.42	0.28	-113.68
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(COCC(=O)[O-])OC=N2)CC1	REAL300018723389	0	34	-2.0	-132.32	333.49	-0.98	-133.30
CC1(C)C(C)(C)C1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL300018723390	0	40	-2.0	-129.53	340.03	3.82	-125.71
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCO2)CC1	REAL300018723391	0	32	-2.0	-136.11	300.28	1.54	-134.57
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL300018723392	0	31	-2.0	-120.57	303.91	1.82	-118.75
N#CC1(CS(=O)(=O)[N-]C(=O)C2COC(CCC(=O)[O-])C2)CC1	REAL300018723393	0	38	-2.0	-110.55	342.18	2.32	-108.23
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC(C=CC(=O)[O-])=C2)CC1	REAL300018723394	0	32	-2.0	-113.41	319.78	3.13	-110.28
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300018723395	0	32	-2.0	-111.64	321.35	3.44	-108.20
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CN(CC(=O)[O-])C2=O)CC1	REAL300018723396	0	34	-2.0	-129.22	327.42	3.46	-125.76
CC(C)(C(=O)[O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CC2)C=C1	REAL300018723397	0	40	-2.0	-117.27	356.06	5.35	-111.92
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300018723398	0	34	-2.0	-132.43	305.73	3.16	-129.27
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C(=O)[O-])C2)CC1	REAL300018723399	0	37	-2.0	-125.68	327.33	3.83	-121.85
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=C2Br)CC1	REAL300018723400	0	31	-2.0	-107.91	319.19	4.30	-103.61
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300018723401	0	36	-2.0	-100.84	322.09	3.97	-96.87
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300018723402	0	36	-2.0	-112.85	322.17	3.96	-108.89
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL300018723403	0	39	-2.0	-131.57	313.86	3.87	-127.70
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(COCC(=O)[O-])OC=N1	REAL300018723404	0	35	-2.0	-124.23	321.60	-1.02	-125.25
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])C(C)(C)C1(C)C	REAL300018723405	0	41	-2.0	-126.71	326.55	3.88	-122.83
CCC(C)S(=O)(=O)[N-]C(=O)C1COC(CCC(=O)[O-])C1	REAL300018723406	0	39	-2.0	-100.62	330.18	2.33	-98.29
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL300018723407	0	33	-2.0	-104.32	307.89	3.09	-101.23
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300018723408	0	33	-2.0	-104.45	309.46	3.38	-101.07
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN(CC(=O)[O-])C1=O	REAL300018723409	0	35	-2.0	-123.73	315.29	3.39	-120.34
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300018723410	0	41	-2.0	-108.68	344.17	5.30	-103.38
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1Br	REAL300018723411	0	32	-2.0	-99.23	307.08	4.22	-95.01
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300018723412	0	37	-2.0	-121.72	343.83	4.36	-117.36
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300018723413	0	37	-2.0	-106.30	343.82	4.37	-101.93
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])=C1	REAL300018723414	0	36	-2.0	-130.24	323.33	3.29	-126.95
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C)=C1	REAL300018723415	0	39	-2.0	-128.92	342.61	3.23	-125.69
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=C1	REAL300018723416	0	36	-2.0	-116.24	328.39	2.87	-113.37
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)COCC(=O)[O-])=C1	REAL300018723417	0	34	-2.0	-120.32	320.51	2.01	-118.31
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=N2)=C1	REAL300018723418	0	36	-2.0	-104.95	339.86	2.44	-102.51
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])N=C2)=C1	REAL300018723419	0	36	-2.0	-105.77	339.69	2.57	-103.20
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=C1	REAL300018723420	0	40	-2.0	-117.34	349.30	3.80	-113.54
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL300018723421	0	42	-2.0	-130.93	357.44	3.55	-127.38
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])=C1	REAL300018723422	0	39	-2.0	-107.06	349.88	3.65	-103.41
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC=C(OCC(=O)[O-])C=C2)=C1	REAL300018723423	0	41	-2.0	-104.39	374.83	4.65	-99.74
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC=CC(OCC(=O)[O-])=C2)=C1	REAL300018723424	0	41	-2.0	-115.60	374.91	4.63	-110.97
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)=C1	REAL300018723425	0	37	-2.0	-127.38	329.18	3.18	-124.20
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)=C1	REAL300018723426	0	38	-2.0	-130.10	338.73	3.69	-126.41
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C)=C1	REAL300018723427	0	42	-2.0	-127.17	352.78	3.54	-123.63
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)=C1	REAL300018723428	0	37	-2.0	-129.58	336.65	3.44	-126.14
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC3CCC2C3)=C1	REAL300018723429	0	44	-2.0	-135.35	366.78	4.55	-130.80
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC(C(=O)[O-])CC2)=C1	REAL300018723430	0	43	-2.0	-126.32	360.85	4.27	-122.05
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC2(C)C)=C1	REAL300018723431	0	40	-2.0	-124.74	345.80	3.97	-120.77
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CCCC2)=C1	REAL300018723432	0	43	-2.0	-128.23	363.27	4.58	-123.65
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC(C)=CC(C(=O)[O-])=C2)=C1	REAL300018723433	0	40	-2.0	-116.36	365.22	5.01	-111.35
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CN(CC(=O)[O-])N=N2)=C1	REAL300018723434	0	36	-2.0	-110.90	343.27	0.92	-109.98
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=C(COCC(=O)[O-])OC=N2)=C1	REAL300018723435	0	40	-2.0	-126.79	374.32	-0.34	-127.13
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])C(C)(C)C2(C)C)=C1	REAL300018723436	0	46	-2.0	-128.58	380.88	4.46	-124.12
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCO2)=C1	REAL300018723437	0	38	-2.0	-131.49	341.12	2.15	-129.34
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC(C(=O)[O-])=NN2C)=C1	REAL300018723438	0	37	-2.0	-113.95	344.76	2.45	-111.50
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2COC(CCC(=O)[O-])C2)=C1	REAL300018723439	0	44	-2.0	-104.90	383.03	2.96	-101.94
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)=C1	REAL300018723440	0	37	-2.0	-125.90	333.76	3.40	-122.50
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=COC(C=CC(=O)[O-])=C2)=C1	REAL300018723441	0	38	-2.0	-107.51	360.64	3.76	-103.75
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])=C1	REAL300018723442	0	37	-2.0	-124.98	333.37	3.25	-121.73
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C=CC2=CC=C(C(=O)[O-])O2)=C1	REAL300018723443	0	38	-2.0	-108.47	362.20	4.07	-104.40
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC=CN(CC(=O)[O-])C2=O)=C1	REAL300018723444	0	40	-2.0	-129.40	368.27	4.10	-125.30
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC=C(C(C)(C)C(=O)[O-])C=C2)=C1	REAL300018723445	0	46	-2.0	-111.74	396.92	5.99	-105.75
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCC2)=C1	REAL300018723446	0	40	-2.0	-130.49	346.58	3.79	-126.70
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C(=O)[O-])C2)=C1	REAL300018723447	0	43	-2.0	-120.25	368.70	4.49	-115.76
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300018723448	0	32	-2.0	-120.61	308.08	2.98	-117.63
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300018723449	0	32	-2.0	-103.78	307.49	3.18	-100.60
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300018723450	0	31	-2.0	-101.30	303.52	1.25	-100.05
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300018723451	0	31	-2.0	-103.01	303.36	1.39	-101.62
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300018723452	0	35	-2.0	-119.10	313.04	2.66	-116.44
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL300018723453	0	37	-2.0	-124.67	321.11	2.36	-122.31
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300018723454	0	36	-2.0	-102.45	338.50	3.46	-98.99
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300018723455	0	36	-2.0	-114.83	339.15	3.27	-111.56
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL300018723456	0	33	-2.0	-123.80	302.97	2.32	-121.48
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL300018723457	0	37	-2.0	-120.96	317.04	2.17	-118.79
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL300018723458	0	39	-2.0	-130.49	331.06	3.19	-127.30
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL300018723459	0	38	-2.0	-127.76	326.42	2.92	-124.84
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL300018723460	0	35	-2.0	-118.82	310.06	2.60	-116.22
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL300018723461	0	38	-2.0	-122.71	326.94	3.39	-119.32
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL300018723462	0	35	-2.0	-110.70	328.89	3.82	-106.88
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL300018723463	0	31	-2.0	-107.52	307.53	-0.46	-107.98
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(COCC(=O)[O-])OC=N1	REAL300018723464	0	35	-2.0	-124.67	338.00	-1.53	-126.20
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])C(C)(C)C1(C)C	REAL300018723465	0	41	-2.0	-125.60	342.96	3.37	-122.23
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL300018723466	0	33	-2.0	-127.26	305.36	0.78	-126.48
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300018723467	0	32	-2.0	-112.69	308.46	1.07	-111.62
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1COC(CCC(=O)[O-])C1	REAL300018723468	0	39	-2.0	-103.00	347.39	1.65	-101.35
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL300018723469	0	33	-2.0	-106.38	324.30	2.58	-103.80
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300018723470	0	33	-2.0	-105.29	326.44	2.69	-102.60
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CN(CC(=O)[O-])C1=O	REAL300018723471	0	35	-2.0	-122.94	331.92	2.91	-120.03
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300018723472	0	41	-2.0	-109.93	360.58	4.79	-105.14
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL300018723473	0	35	-2.0	-123.82	310.25	2.60	-121.22
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL300018723474	0	38	-2.0	-118.12	332.41	3.09	-115.03
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1Br	REAL300018723475	0	32	-2.0	-100.93	323.71	3.74	-97.19
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300018723476	0	40	-2.0	-115.38	363.83	4.83	-110.55
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300018723477	0	40	-2.0	-101.03	363.81	4.84	-96.19
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C=C1	REAL300018723478	0	39	-2.0	-124.45	343.32	3.96	-120.49
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C)C=C1	REAL300018723479	0	42	-2.0	-121.72	357.45	3.74	-117.98
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=C1	REAL300018723480	0	39	-2.0	-110.92	348.38	3.35	-107.57
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])C=C1	REAL300018723481	0	37	-2.0	-114.76	340.51	2.62	-112.14
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300018723482	0	39	-2.0	-100.32	359.85	2.91	-97.41
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300018723483	0	39	-2.0	-100.79	359.68	3.05	-97.74
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300018723484	0	43	-2.0	-113.64	368.98	4.30	-109.34
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-])C=C1	REAL300018723485	0	45	-2.0	-126.09	377.44	4.02	-122.07
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])C=C1	REAL300018723486	0	42	-2.0	-102.35	369.87	4.13	-98.22
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300018723487	0	44	-2.0	-99.22	394.83	5.13	-94.09
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300018723488	0	44	-2.0	-109.80	394.90	5.11	-104.69
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)C=C1	REAL300018723489	0	40	-2.0	-122.19	349.85	3.80	-118.39
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)C=C1	REAL300018723490	0	41	-2.0	-124.83	358.74	4.18	-120.65
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C)C=C1	REAL300018723491	0	45	-2.0	-121.55	371.05	4.19	-117.36
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)C=C1	REAL300018723492	0	40	-2.0	-124.35	356.65	3.95	-120.40
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC3CCC2C3)C=C1	REAL300018723493	0	47	-2.0	-131.93	386.77	5.04	-126.89
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C(=O)[O-])CC2)C=C1	REAL300018723494	0	46	-2.0	-122.54	380.85	4.78	-117.76
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC2(C)C)C=C1	REAL300018723495	0	43	-2.0	-121.00	365.80	4.51	-116.49
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CCCC2)C=C1	REAL300018723496	0	46	-2.0	-124.26	384.96	5.03	-119.23
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(C(=O)[O-])=C2)C=C1	REAL300018723497	0	43	-2.0	-111.76	385.22	5.48	-106.28
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(CC(=O)[O-])N=N2)C=C1	REAL300018723498	0	39	-2.0	-106.80	363.27	1.37	-105.43
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(COCC(=O)[O-])OC=N2)C=C1	REAL300018723499	0	43	-2.0	-122.80	394.34	0.16	-122.64
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])C(C)(C)C2(C)C)C=C1	REAL300018723500	0	49	-2.0	-125.41	400.87	5.00	-120.41
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCO2)C=C1	REAL300018723501	0	41	-2.0	-127.85	361.11	2.64	-125.21
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C(=O)[O-])=NN2C)C=C1	REAL300018723502	0	40	-2.0	-107.54	364.77	2.92	-104.62
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(CCC(=O)[O-])C2)C=C1	REAL300018723503	0	47	-2.0	-100.28	403.03	3.44	-96.84
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)C=C1	REAL300018723504	0	40	-2.0	-120.24	350.56	3.98	-116.26
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C=CC(=O)[O-])=C2)C=C1	REAL300018723505	0	41	-2.0	-102.06	380.63	4.21	-97.85
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300018723506	0	40	-2.0	-120.49	353.40	3.73	-116.76
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018723507	0	41	-2.0	-104.00	382.19	4.54	-99.46
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN(CC(=O)[O-])C2=O)C=C1	REAL300018723508	0	43	-2.0	-125.42	388.26	4.57	-120.85
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCC2)C=C1	REAL300018723509	0	43	-2.0	-125.53	366.58	4.26	-121.27
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C(=O)[O-])C2)C=C1	REAL300018723510	0	46	-2.0	-114.44	388.70	4.97	-109.47
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300018723511	0	45	-2.0	-116.26	389.36	5.27	-110.99
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300018723512	0	45	-2.0	-102.38	382.51	4.81	-97.57
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL300018723513	0	44	-2.0	-125.33	368.96	4.37	-120.96
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL300018723514	0	47	-2.0	-125.19	376.80	3.54	-121.65
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL300018723515	0	44	-2.0	-112.04	373.89	3.79	-108.25
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL300018723516	0	42	-2.0	-115.87	366.01	3.07	-112.80
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300018723517	0	44	-2.0	-101.73	385.35	3.35	-98.38
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300018723518	0	44	-2.0	-102.28	379.78	3.06	-99.22
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300018723519	0	48	-2.0	-113.74	388.74	4.27	-109.47
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=C(C)N(CC(C)C)N=C1C	REAL300018723520	0	50	-2.0	-123.60	393.19	4.04	-119.56
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL300018723521	0	47	-2.0	-103.65	395.39	4.57	-99.08
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL300018723522	0	45	-2.0	-122.33	374.73	4.09	-118.24
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL300018723523	0	46	-2.0	-125.08	378.82	4.19	-120.89
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL300018723524	0	50	-2.0	-121.56	394.16	4.69	-116.87
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL300018723525	0	45	-2.0	-125.06	383.10	4.41	-120.65
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL300018723526	0	52	-2.0	-131.48	412.34	5.49	-125.99
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL300018723527	0	51	-2.0	-121.59	400.82	4.79	-116.80
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL300018723528	0	48	-2.0	-123.32	392.22	4.98	-118.34
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL300018723529	0	51	-2.0	-130.49	406.94	4.97	-125.52
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL300018723530	0	48	-2.0	-113.63	403.90	5.45	-108.18
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL300018723531	0	44	-2.0	-107.70	388.78	1.81	-105.89
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])C(C)(C)C1(C)C	REAL300018723532	0	54	-2.0	-127.53	420.97	5.00	-122.53
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL300018723533	0	46	-2.0	-130.10	386.63	3.09	-127.01
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300018723534	0	45	-2.0	-108.61	384.73	2.92	-105.69
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL300018723535	0	45	-2.0	-124.50	379.24	4.31	-120.19
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL300018723536	0	46	-2.0	-103.07	406.16	4.66	-98.41
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL300018723537	0	45	-2.0	-120.75	373.45	3.74	-117.01
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300018723538	0	46	-2.0	-104.99	407.57	5.05	-99.94
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL300018723539	0	48	-2.0	-125.14	386.66	4.28	-120.86
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL300018723540	0	51	-2.0	-114.79	413.72	5.39	-109.40
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)=C1	REAL300018723541	0	33	-2.0	-118.17	320.74	5.13	-113.04
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C=C1	REAL300018723542	0	33	-2.0	-102.79	320.73	5.13	-97.66
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL300018723543	0	32	-2.0	-126.23	300.24	4.06	-122.17
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL300018723544	0	35	-2.0	-124.35	319.52	4.00	-120.35
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL300018723545	0	32	-2.0	-112.53	305.29	3.64	-108.89
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL300018723546	0	30	-2.0	-116.75	297.42	2.78	-113.97
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)N=C1	REAL300018723547	0	32	-2.0	-101.19	316.76	3.21	-97.98
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C=N1	REAL300018723548	0	32	-2.0	-102.25	316.60	3.34	-98.91
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C1	REAL300018723549	0	36	-2.0	-113.77	326.20	4.57	-109.20
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL300018723550	0	38	-2.0	-126.37	334.35	4.32	-122.05
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL300018723551	0	35	-2.0	-103.51	326.79	4.42	-99.09
O=C([O-])COC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C=C1	REAL300018723552	0	37	-2.0	-100.92	351.74	5.42	-95.50
O=C([O-])COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)=C1	REAL300018723553	0	37	-2.0	-112.16	351.81	5.40	-106.76
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CCC1	REAL300018723554	0	33	-2.0	-120.62	307.28	4.03	-116.59
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CC=CC1	REAL300018723555	0	34	-2.0	-125.61	315.64	4.46	-121.15
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL300018723556	0	38	-2.0	-119.40	325.56	4.45	-114.95
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CC1	REAL300018723557	0	33	-2.0	-125.06	313.55	4.23	-120.83
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CC2CCC1C2	REAL300018723558	0	40	-2.0	-130.49	343.68	5.33	-125.16
O=C([O-])C1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CC1	REAL300018723559	0	39	-2.0	-122.10	337.75	5.03	-117.07
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL300018723560	0	36	-2.0	-120.92	322.72	4.74	-116.18
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CCCC1	REAL300018723561	0	39	-2.0	-126.75	346.34	5.29	-121.46
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)=C1	REAL300018723562	0	36	-2.0	-112.06	342.13	5.78	-106.28
O=C([O-])CN1C=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)N=N1	REAL300018723563	0	32	-2.0	-107.04	320.18	1.69	-105.35
O=C([O-])COCC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)N=CO1	REAL300018723564	0	36	-2.0	-122.75	351.25	0.43	-122.32
CC1(C)C(C)(C)C1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL300018723565	0	42	-2.0	-127.55	356.20	5.33	-122.22
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CCCO1	REAL300018723566	0	34	-2.0	-126.88	318.02	2.92	-123.96
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL300018723567	0	33	-2.0	-110.73	321.67	3.22	-107.51
O=C([O-])CCC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CO1	REAL300018723568	0	40	-2.0	-101.48	359.93	3.73	-97.75
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL300018723569	0	33	-2.0	-121.26	310.66	4.17	-117.09
O=C([O-])C=CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)=CO1	REAL300018723570	0	34	-2.0	-104.23	337.54	4.54	-99.69
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL300018723571	0	33	-2.0	-120.97	310.27	4.02	-116.95
O=C([O-])C1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)O1	REAL300018723572	0	34	-2.0	-104.82	339.11	4.84	-99.98
O=C([O-])CN1C=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C1=O	REAL300018723573	0	36	-2.0	-124.55	345.16	4.86	-119.69
CC(C)(C(=O)[O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C=C1	REAL300018723574	0	42	-2.0	-108.75	375.57	6.79	-101.96
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CCCC1	REAL300018723575	0	36	-2.0	-123.41	322.15	4.59	-118.82
O=C([O-])[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C1	REAL300018723576	0	39	-2.0	-116.56	345.60	5.26	-111.30
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300018723577	0	36	-2.0	-118.22	333.89	5.25	-112.97
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300018723578	0	36	-2.0	-103.37	333.86	5.25	-98.12
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C)C=C1	REAL300018723579	0	38	-2.0	-124.73	327.50	4.16	-120.57
CCC1=CC=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])C=C1	REAL300018723580	0	33	-2.0	-117.48	310.56	3.04	-114.44
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300018723581	0	35	-2.0	-102.68	329.91	3.33	-99.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300018723582	0	35	-2.0	-102.94	329.73	3.47	-99.47
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300018723583	0	39	-2.0	-116.46	339.03	4.72	-111.74
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-])C=C1	REAL300018723584	0	41	-2.0	-129.10	347.48	4.44	-124.66
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])C=C1	REAL300018723585	0	38	-2.0	-104.84	339.92	4.55	-100.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300018723586	0	40	-2.0	-101.48	364.88	5.55	-95.93
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300018723587	0	40	-2.0	-112.31	364.95	5.53	-106.78
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)C=C1	REAL300018723588	0	36	-2.0	-125.25	319.89	4.22	-121.03
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)C=C1	REAL300018723589	0	37	-2.0	-128.40	328.79	4.60	-123.80
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C)C=C1	REAL300018723590	0	41	-2.0	-125.37	342.82	4.53	-120.84
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)C=C1	REAL300018723591	0	36	-2.0	-127.68	326.70	4.36	-123.32
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC3CCC2C3)C=C1	REAL300018723592	0	43	-2.0	-135.04	356.82	5.45	-129.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C(=O)[O-])CC2)C=C1	REAL300018723593	0	42	-2.0	-125.46	350.90	5.20	-120.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC2(C)C)C=C1	REAL300018723594	0	39	-2.0	-124.36	335.85	4.92	-119.44
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CCCC2)C=C1	REAL300018723595	0	42	-2.0	-128.02	355.01	5.45	-122.57
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(C(=O)[O-])=C2)C=C1	REAL300018723596	0	39	-2.0	-114.22	355.27	5.90	-108.32
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(CC(=O)[O-])N=N2)C=C1	REAL300018723597	0	35	-2.0	-109.04	333.32	1.79	-107.25
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(COCC(=O)[O-])OC=N2)C=C1	REAL300018723598	0	39	-2.0	-125.70	364.39	0.58	-125.12
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])C(C)(C)C2(C)C)C=C1	REAL300018723599	0	45	-2.0	-128.17	370.92	5.40	-122.77
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCO2)C=C1	REAL300018723600	0	37	-2.0	-130.86	331.16	3.05	-127.81
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C(=O)[O-])=NN2C)C=C1	REAL300018723601	0	36	-2.0	-109.77	334.81	3.33	-106.44
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(CCC(=O)[O-])C2)C=C1	REAL300018723602	0	43	-2.0	-102.37	373.08	3.85	-98.52
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)C=C1	REAL300018723603	0	36	-2.0	-125.58	323.79	4.28	-121.30
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C=CC(=O)[O-])=C2)C=C1	REAL300018723604	0	37	-2.0	-104.26	350.68	4.63	-99.63
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300018723605	0	36	-2.0	-123.60	323.45	4.15	-119.45
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018723606	0	37	-2.0	-106.24	352.26	4.96	-101.28
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN(CC(=O)[O-])C2=O)C=C1	REAL300018723607	0	39	-2.0	-128.16	358.31	4.98	-123.18
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)(C)C(=O)[O-])C=C2)C=C1	REAL300018723608	0	45	-2.0	-108.92	386.96	6.88	-102.04
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCC2)C=C1	REAL300018723609	0	39	-2.0	-127.88	335.29	4.73	-123.15
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C(=O)[O-])C2)C=C1	REAL300018723610	0	42	-2.0	-117.17	358.75	5.39	-111.78
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300018723611	0	42	-2.0	-118.16	372.15	6.49	-111.67
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300018723612	0	42	-2.0	-103.33	372.14	6.50	-96.83
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C=C1	REAL300018723613	0	41	-2.0	-127.60	351.77	5.58	-122.02
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C)C=C1	REAL300018723614	0	44	-2.0	-124.74	365.82	5.40	-119.34
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=C1	REAL300018723615	0	41	-2.0	-113.62	356.75	5.01	-108.61
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])C=C1	REAL300018723616	0	39	-2.0	-117.51	348.83	4.28	-113.23
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300018723617	0	41	-2.0	-102.62	368.18	4.57	-98.05
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300018723618	0	41	-2.0	-102.85	368.00	4.71	-98.14
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300018723619	0	45	-2.0	-116.44	377.29	5.96	-110.48
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL300018723620	0	47	-2.0	-126.44	384.57	5.89	-120.55
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])C=C1	REAL300018723621	0	44	-2.0	-104.75	378.25	5.79	-98.96
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300018723622	0	46	-2.0	-101.43	403.15	6.79	-94.64
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300018723623	0	46	-2.0	-112.40	403.21	6.77	-105.63
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)C=C1	REAL300018723624	0	42	-2.0	-125.62	357.51	5.31	-120.31
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)C=C1	REAL300018723625	0	43	-2.0	-128.19	367.04	5.84	-122.35
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C)C=C1	REAL300018723626	0	47	-2.0	-124.69	379.39	5.85	-118.84
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)C=C1	REAL300018723627	0	42	-2.0	-125.45	362.53	5.76	-119.69
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC3CCC2C3)C=C1	REAL300018723628	0	49	-2.0	-135.13	395.09	6.70	-128.43
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C(=O)[O-])CC2)C=C1	REAL300018723629	0	48	-2.0	-125.47	389.22	6.43	-119.04
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC2(C)C)C=C1	REAL300018723630	0	45	-2.0	-124.38	374.11	6.17	-118.21
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CCCC2)C=C1	REAL300018723631	0	48	-2.0	-130.84	397.28	6.70	-124.14
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(CC(C)C)C=C2)=C1	REAL300018723632	0	45	-2.0	-114.14	393.54	7.14	-107.00
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(CC(=O)[O-])N=N2)C=C1	REAL300018723633	0	41	-2.0	-109.04	371.58	3.03	-106.01
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(COCC(=O)[O-])OC=N2)C=C1	REAL300018723634	0	45	-2.0	-125.57	402.69	1.82	-123.75
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])C(C)(C)C2(C)C)C=C1	REAL300018723635	0	51	-2.0	-128.30	409.18	6.65	-121.65
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCO2)C=C1	REAL300018723636	0	43	-2.0	-130.91	369.42	4.30	-126.61
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C(=O)[O-])=NN2C)C=C1	REAL300018723637	0	42	-2.0	-109.81	373.13	4.58	-105.23
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(CCC(=O)[O-])C2)C=C1	REAL300018723638	0	49	-2.0	-102.38	411.39	5.10	-97.28
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)C=C1	REAL300018723639	0	42	-2.0	-125.34	362.07	5.53	-119.81
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C=CC(=O)[O-])=C2)C=C1	REAL300018723640	0	43	-2.0	-104.16	388.95	5.88	-98.28
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300018723641	0	42	-2.0	-123.66	361.71	5.39	-118.27
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018723642	0	43	-2.0	-106.22	390.51	6.20	-100.02
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN(CC(=O)[O-])C2=O)C=C1	REAL300018723643	0	45	-2.0	-128.09	396.57	6.23	-121.86
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCC2)C=C1	REAL300018723644	0	45	-2.0	-128.64	374.94	5.93	-122.71
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C(=O)[O-])C2)C=C1	REAL300018723645	0	48	-2.0	-117.16	397.01	6.63	-110.53
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC(Br)=CC2=C1OCC2	REAL300018723646	0	34	-2.0	-132.73	328.16	3.36	-129.37
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC(Br)=CC2=C1OCC2	REAL300018723647	0	34	-2.0	-118.59	333.09	2.78	-115.81
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC(Br)=CC2=C1OCC2	REAL300018723648	0	32	-2.0	-122.61	325.22	2.06	-120.55
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC3=C2OCC3)=C1	REAL300018723649	0	35	-2.0	-123.21	344.05	4.13	-119.08
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC3=C2OCC3)C=C1	REAL300018723650	0	35	-2.0	-107.94	343.96	4.17	-103.77
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC2=C1OCC2	REAL300018723651	0	34	-2.0	-132.83	323.59	3.25	-129.58
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC2=C1OCC2	REAL300018723652	0	37	-2.0	-130.09	337.59	3.07	-127.02
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC2=C1OCC2	REAL300018723653	0	34	-2.0	-118.77	328.52	2.68	-116.09
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC2=C1OCC2	REAL300018723654	0	32	-2.0	-122.70	320.65	1.95	-120.75
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC3=C2OCC3)N=C1	REAL300018723655	0	34	-2.0	-107.20	340.03	2.24	-104.96
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC3=C2OCC3)C=N1	REAL300018723656	0	34	-2.0	-107.21	339.83	2.38	-104.83
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC3=C2OCC3)C1	REAL300018723657	0	38	-2.0	-121.55	349.09	3.66	-117.89
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC2=C1OCC2	REAL300018723658	0	40	-2.0	-134.30	357.57	3.35	-130.95
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC2=C1OCC2	REAL300018723659	0	37	-2.0	-109.54	350.02	3.46	-106.08
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC3=C2OCC3)CCC1	REAL300018723660	0	35	-2.0	-131.09	329.40	2.95	-128.14
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC3=C2OCC3)CC=CC1	REAL300018723661	0	36	-2.0	-133.54	338.94	3.48	-130.06
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC2=C1OCC2	REAL300018723662	0	40	-2.0	-130.64	352.92	3.44	-127.20
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC2=C1OCC2)C1CC1	REAL300018723663	0	35	-2.0	-133.55	336.85	3.26	-130.29
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC3=C2OCC3)CC2CCC1C2	REAL300018723664	0	42	-2.0	-140.46	366.93	4.37	-136.09
O=C([O-])C1CCC(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC3=C2OCC3)CC1	REAL300018723665	0	41	-2.0	-108.88	368.86	4.30	-104.58
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC2=C1OCC2	REAL300018723666	0	38	-2.0	-131.59	351.46	3.72	-127.87
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC2=C1OCC2)C1CCCC1	REAL300018723667	0	41	-2.0	-136.63	368.93	4.31	-132.32
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC3=C2OCC3)=C1	REAL300018723668	0	38	-2.0	-119.17	365.44	4.78	-114.39
O=C([O-])CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC3=C2OCC3)N=N1	REAL300018723669	0	34	-2.0	-113.66	343.44	0.70	-112.96
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC3=C2OCC3)CCCO1	REAL300018723670	0	36	-2.0	-135.94	341.26	1.97	-133.97
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC2=C1OCC2	REAL300018723671	0	35	-2.0	-114.41	344.91	2.25	-112.16
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC2=C1OCC2	REAL300018723672	0	35	-2.0	-129.15	330.79	3.31	-125.84
O=C([O-])C=CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC3=C2OCC3)=CO1	REAL300018723673	0	36	-2.0	-108.88	360.80	3.54	-105.34
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC2=C1OCC2	REAL300018723674	0	35	-2.0	-128.16	333.44	3.07	-125.09
O=C([O-])C1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC3=C2OCC3)O1	REAL300018723675	0	36	-2.0	-110.55	362.34	3.87	-106.68
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC3=C2OCC3)CCCC1	REAL300018723676	0	38	-2.0	-133.88	346.80	3.58	-130.30
O=C([O-])[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC3=C2OCC3)C1	REAL300018723677	0	41	-2.0	-121.65	368.31	4.28	-117.37
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=C(I)C=C1	REAL300018723678	0	29	-2.0	-120.51	298.26	4.04	-116.47
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC=C(I)C=C1	REAL300018723679	0	29	-2.0	-107.21	303.31	3.43	-103.78
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC=C(I)C=C1	REAL300018723680	0	27	-2.0	-111.06	295.44	2.70	-108.36
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300018723681	0	37	-2.0	-123.79	342.50	4.43	-119.36
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300018723682	0	37	-2.0	-108.57	342.48	4.43	-104.14
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL300018723683	0	36	-2.0	-132.65	321.99	3.36	-129.29
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL300018723684	0	39	-2.0	-129.98	336.12	3.29	-126.69
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL300018723685	0	36	-2.0	-118.53	327.04	2.93	-115.60
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL300018723686	0	34	-2.0	-122.64	319.17	2.08	-120.56
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300018723687	0	36	-2.0	-107.64	338.53	2.51	-105.13
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300018723688	0	36	-2.0	-108.14	338.35	2.64	-105.50
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300018723689	0	40	-2.0	-120.69	348.70	3.89	-116.80
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL300018723690	0	42	-2.0	-134.28	356.10	3.62	-130.66
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL300018723691	0	39	-2.0	-109.44	348.54	3.72	-105.72
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300018723692	0	41	-2.0	-106.57	373.49	4.72	-101.85
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300018723693	0	41	-2.0	-117.64	373.56	4.70	-112.94
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL300018723694	0	37	-2.0	-130.53	328.51	3.40	-127.13
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL300018723695	0	38	-2.0	-132.77	337.39	3.76	-129.01
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL300018723696	0	42	-2.0	-130.59	351.44	3.61	-126.98
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL300018723697	0	37	-2.0	-132.28	335.32	3.51	-128.77
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL300018723698	0	44	-2.0	-140.47	365.44	4.62	-135.85
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL300018723699	0	43	-2.0	-109.01	367.36	4.56	-104.45
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL300018723700	0	40	-2.0	-129.12	344.47	4.04	-125.08
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL300018723701	0	43	-2.0	-132.72	363.63	4.58	-128.14
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL300018723702	0	40	-2.0	-119.71	363.89	5.08	-114.63
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL300018723703	0	36	-2.0	-114.06	341.94	0.98	-113.08
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=C(COCC(=O)[O-])OC=N1	REAL300018723704	0	40	-2.0	-130.03	372.99	-0.27	-130.30
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])C(C)(C)C1(C)C	REAL300018723705	0	46	-2.0	-133.38	379.54	4.52	-128.86
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL300018723706	0	38	-2.0	-136.03	339.77	2.22	-133.81
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300018723707	0	37	-2.0	-115.65	343.43	2.52	-113.13
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1COC(CCC(=O)[O-])C1	REAL300018723708	0	44	-2.0	-107.07	381.68	3.03	-104.04
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL300018723709	0	37	-2.0	-130.26	332.42	3.47	-126.79
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL300018723710	0	38	-2.0	-109.41	359.30	3.83	-105.58
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL300018723711	0	37	-2.0	-128.33	332.11	3.32	-125.01
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300018723712	0	38	-2.0	-111.11	360.86	4.14	-106.97
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC=CN(CC(=O)[O-])C1=O	REAL300018723713	0	40	-2.0	-133.90	366.93	4.16	-129.74
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300018723714	0	46	-2.0	-114.96	397.32	6.09	-108.87
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL300018723715	0	40	-2.0	-133.13	345.26	3.86	-129.27
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL300018723716	0	43	-2.0	-121.50	366.83	4.54	-116.96
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC(F)=C(F)C(Br)=C1	REAL300018723717	0	29	-2.0	-111.91	303.91	3.62	-108.29
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC(F)=C(F)C(Br)=C1	REAL300018723718	0	29	-2.0	-99.48	308.83	3.05	-96.43
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC(F)=C(F)C(Br)=C1	REAL300018723719	0	27	-2.0	-103.21	300.96	2.33	-100.88
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC(F)=C(F)C(Br)=C2)CCC1	REAL300018723720	0	30	-2.0	-108.35	309.63	3.36	-104.99
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=CC(F)=C(F)C(Br)=C1)C1CC1	REAL300018723721	0	30	-2.0	-109.59	313.36	3.65	-105.94
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC(F)=C(F)C(Br)=C1	REAL300018723722	0	30	-2.0	-108.26	314.21	3.57	-104.69
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(F)=C(F)C(Br)=C1	REAL300018723723	0	30	-2.0	-108.22	313.90	3.43	-104.79
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300018723724	0	30	-2.0	-110.68	291.18	1.46	-109.22
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300018723725	0	30	-2.0	-96.60	291.17	1.46	-95.14
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300018723726	0	29	-2.0	-95.06	287.26	-0.47	-95.53
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300018723727	0	29	-2.0	-96.29	287.05	-0.31	-96.60
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300018723728	0	33	-2.0	-106.98	297.44	0.92	-106.06
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL300018723729	0	35	-2.0	-118.41	304.79	0.66	-117.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300018723730	0	34	-2.0	-95.22	322.19	1.76	-93.46
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300018723731	0	34	-2.0	-103.84	322.30	1.74	-102.10
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL300018723732	0	35	-2.0	-111.46	296.01	0.88	-110.58
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL300018723733	0	37	-2.0	-123.91	314.12	1.68	-122.23
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL300018723734	0	36	-2.0	-97.41	316.05	1.60	-95.81
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL300018723735	0	33	-2.0	-113.83	293.15	1.13	-112.70
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL300018723736	0	36	-2.0	-117.35	310.56	1.69	-115.66
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL300018723737	0	33	-2.0	-105.80	312.57	2.11	-103.69
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL300018723738	0	29	-2.0	-101.47	290.67	-2.01	-103.48
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(COCC(=O)[O-])OC=N1	REAL300018723739	0	33	-2.0	-116.10	321.74	-3.22	-119.32
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])C(C)(C)C1(C)C	REAL300018723740	0	39	-2.0	-117.89	328.16	1.62	-116.27
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL300018723741	0	31	-2.0	-120.34	288.45	-0.73	-121.07
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300018723742	0	30	-2.0	-102.11	292.15	-0.46	-102.57
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1COC(CCC(=O)[O-])C1	REAL300018723743	0	37	-2.0	-96.38	330.38	0.07	-96.31
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL300018723744	0	31	-2.0	-98.45	307.98	0.84	-97.61
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300018723745	0	31	-2.0	-99.09	309.60	1.16	-97.93
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN(CC(=O)[O-])C1=O	REAL300018723746	0	33	-2.0	-119.45	315.66	1.19	-118.26
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300018723747	0	39	-2.0	-100.55	344.30	3.09	-97.46
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL300018723748	0	33	-2.0	-117.30	293.92	0.91	-116.39
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL300018723749	0	36	-2.0	-107.05	314.54	1.61	-105.44
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1Br	REAL300018723750	0	30	-2.0	-92.91	306.42	2.11	-90.80
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300018723751	0	36	-2.0	-116.67	331.09	2.67	-114.00
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300018723752	0	36	-2.0	-101.31	331.07	2.67	-98.64
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300018723753	0	35	-2.0	-99.64	327.11	0.75	-98.89
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300018723754	0	35	-2.0	-100.85	326.94	0.88	-99.97
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300018723755	0	39	-2.0	-113.92	336.24	2.14	-111.78
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCCOC	REAL300018723756	0	41	-2.0	-123.37	344.69	1.86	-121.51
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300018723757	0	40	-2.0	-99.46	362.09	2.96	-96.50
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300018723758	0	40	-2.0	-110.73	362.16	2.94	-107.79
COCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL300018723759	0	37	-2.0	-122.45	325.98	2.00	-120.45
COCCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL300018723760	0	41	-2.0	-119.77	340.05	1.85	-117.92
COCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL300018723761	0	43	-2.0	-129.20	354.07	2.86	-126.34
COCCCCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL300018723762	0	42	-2.0	-121.30	348.10	2.57	-118.73
COCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL300018723763	0	39	-2.0	-118.13	333.06	2.28	-115.85
COCCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL300018723764	0	42	-2.0	-121.93	350.53	2.89	-119.04
COCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL300018723765	0	39	-2.0	-110.33	352.48	3.32	-107.01
COCCCCS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL300018723766	0	35	-2.0	-105.75	330.53	-0.78	-106.53
COCCCCS(=O)(=O)[N-]C(=O)C1=C(COCC(=O)[O-])OC=N1	REAL300018723767	0	39	-2.0	-121.84	361.59	-2.03	-123.87
COCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])C(C)(C)C1(C)C	REAL300018723768	0	45	-2.0	-124.64	366.56	2.87	-121.77
COCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL300018723769	0	37	-2.0	-125.66	328.37	0.46	-125.20
COCCCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300018723770	0	36	-2.0	-109.39	332.01	0.76	-108.63
COCCCCS(=O)(=O)[N-]C(=O)C1COC(CCC(=O)[O-])C1	REAL300018723771	0	43	-2.0	-99.51	370.40	1.33	-98.18
COCCCCS(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL300018723772	0	37	-2.0	-102.77	347.89	2.08	-100.69
COCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300018723773	0	37	-2.0	-103.29	349.46	2.37	-100.92
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN(CC(=O)[O-])C1=O	REAL300018723774	0	39	-2.0	-122.73	355.51	2.40	-120.33
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300018723775	0	45	-2.0	-107.50	385.92	4.33	-103.17
COCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL300018723776	0	39	-2.0	-122.22	332.17	2.24	-119.98
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL300018723777	0	42	-2.0	-114.97	355.96	2.80	-112.17
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1Br	REAL300018723778	0	36	-2.0	-98.19	347.29	3.23	-94.96
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300018723779	0	35	-2.0	-117.41	340.03	4.01	-113.40
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300018723780	0	35	-2.0	-102.64	340.02	4.02	-98.62
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL300018723781	0	34	-2.0	-126.18	319.53	3.15	-123.03
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL300018723782	0	37	-2.0	-124.05	333.05	2.72	-121.33
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL300018723783	0	34	-2.0	-112.68	324.58	2.53	-110.15
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL300018723784	0	32	-2.0	-116.69	316.71	1.81	-114.88
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300018723785	0	34	-2.0	-101.52	336.06	2.09	-99.43
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300018723786	0	34	-2.0	-102.06	335.89	2.23	-99.83
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300018723787	0	38	-2.0	-116.64	345.55	3.53	-113.11
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL300018723788	0	40	-2.0	-126.21	353.64	3.21	-123.00
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL300018723789	0	37	-2.0	-103.93	346.08	3.31	-100.62
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300018723790	0	39	-2.0	-100.60	371.03	4.31	-96.29
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300018723791	0	39	-2.0	-111.46	371.10	4.30	-107.16
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL300018723792	0	35	-2.0	-122.38	325.38	2.83	-119.55
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL300018723793	0	36	-2.0	-124.93	334.93	3.36	-121.57
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL300018723794	0	40	-2.0	-118.87	344.84	3.43	-115.44
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL300018723795	0	35	-2.0	-124.06	329.09	3.13	-120.93
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL300018723796	0	42	-2.0	-132.06	363.00	4.23	-127.83
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL300018723797	0	41	-2.0	-103.27	364.90	4.16	-99.11
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL300018723798	0	38	-2.0	-121.25	342.00	3.69	-117.56
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL300018723799	0	41	-2.0	-128.74	365.00	4.17	-124.57
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL300018723800	0	38	-2.0	-112.06	361.42	4.67	-107.39
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL300018723801	0	34	-2.0	-107.68	339.49	0.55	-107.13
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1=C(COCC(=O)[O-])OC=N1	REAL300018723802	0	38	-2.0	-123.70	370.52	-0.65	-124.35
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])C(C)(C)C1(C)C	REAL300018723803	0	44	-2.0	-127.63	375.52	4.28	-123.35
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL300018723804	0	36	-2.0	-128.49	337.31	1.82	-126.67
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300018723805	0	35	-2.0	-109.56	340.96	2.10	-107.46
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1COC(CCC(=O)[O-])C1	REAL300018723806	0	42	-2.0	-101.66	379.22	2.62	-99.04
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL300018723807	0	35	-2.0	-121.40	329.45	3.06	-118.34
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL300018723808	0	36	-2.0	-103.66	356.83	3.40	-100.26
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL300018723809	0	35	-2.0	-121.82	329.48	2.93	-118.89
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300018723810	0	36	-2.0	-105.10	358.40	3.74	-101.36
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN(CC(=O)[O-])C1=O	REAL300018723811	0	38	-2.0	-124.82	364.47	3.75	-121.07
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL300018723812	0	38	-2.0	-125.12	342.78	3.45	-121.67
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL300018723813	0	41	-2.0	-116.28	364.89	4.16	-112.12
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(N3C=CC=C3)C=C2)=C1	REAL300018723814	0	38	-2.0	-114.72	351.86	6.59	-108.13
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(N3C=CC=C3)C=C2)C=C1	REAL300018723815	0	38	-2.0	-100.62	351.84	6.60	-94.02
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL300018723816	0	37	-2.0	-123.76	331.49	5.68	-118.08
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL300018723817	0	40	-2.0	-123.11	350.64	5.50	-117.61
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL300018723818	0	37	-2.0	-110.38	336.41	5.11	-105.27
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL300018723819	0	35	-2.0	-114.25	328.54	4.38	-109.87
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(N3C=CC=C3)C=C2)N=C1	REAL300018723820	0	37	-2.0	-99.81	347.88	4.67	-95.14
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(N3C=CC=C3)C=C2)C=N1	REAL300018723821	0	37	-2.0	-100.40	347.72	4.81	-95.59
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=C(N3C=CC=C3)C=C2)C1	REAL300018723822	0	41	-2.0	-113.08	357.00	6.07	-107.01
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL300018723823	0	43	-2.0	-122.93	361.29	5.79	-117.14
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL300018723824	0	40	-2.0	-101.81	357.91	5.89	-95.92
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=C(N3C=CC=C3)C=C2)CCC1	REAL300018723825	0	38	-2.0	-121.06	337.88	5.56	-115.50
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=C(N3C=CC=C3)C=C2)CC=CC1	REAL300018723826	0	39	-2.0	-124.12	346.74	5.94	-118.18
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL300018723827	0	43	-2.0	-120.38	359.09	5.95	-114.43
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1)C1CC1	REAL300018723828	0	38	-2.0	-123.78	344.67	5.72	-118.06
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=C(N3C=CC=C3)C=C2)CC2CCC1C2	REAL300018723829	0	45	-2.0	-130.69	374.85	6.81	-123.88
O=C([O-])C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(N3C=CC=C3)C=C2)CC1	REAL300018723830	0	44	-2.0	-122.70	370.19	6.57	-116.13
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL300018723831	0	41	-2.0	-120.31	353.83	6.27	-114.04
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1)C1CCCC1	REAL300018723832	0	44	-2.0	-123.65	372.98	6.79	-116.86
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(N3C=CC=C3)C=C2)=C1	REAL300018723833	0	41	-2.0	-111.11	373.25	7.24	-103.87
O=C([O-])CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(N3C=CC=C3)C=C2)N=N1	REAL300018723834	0	37	-2.0	-106.09	351.30	3.13	-102.96
CC1(C)C(C)(C)C1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL300018723835	0	47	-2.0	-124.19	388.90	6.75	-117.44
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=C(N3C=CC=C3)C=C2)CCCO1	REAL300018723836	0	39	-2.0	-126.78	349.13	4.39	-122.39
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL300018723837	0	38	-2.0	-107.15	352.80	4.68	-102.47
O=C([O-])CCC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(N3C=CC=C3)C=C2)CO1	REAL300018723838	0	45	-2.0	-99.61	391.05	5.20	-94.41
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL300018723839	0	38	-2.0	-121.37	341.78	5.63	-115.74
O=C([O-])C=CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(N3C=CC=C3)C=C2)=CO1	REAL300018723840	0	39	-2.0	-101.55	368.66	5.97	-95.58
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL300018723841	0	38	-2.0	-119.44	341.35	5.49	-113.95
O=C(C=CC1=CC=C(C(=O)[O-])O1)[N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL300018723842	0	39	-2.0	-103.48	370.22	6.30	-97.18
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=C(N3C=CC=C3)C=C2)CCCC1	REAL300018723843	0	41	-2.0	-123.58	353.27	6.07	-117.51
O=C([O-])[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=C(N3C=CC=C3)C=C2)C1	REAL300018723844	0	44	-2.0	-113.83	376.72	6.73	-107.10
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300018723845	0	38	-2.0	-114.22	336.77	4.13	-110.09
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300018723846	0	38	-2.0	-100.19	336.76	4.08	-96.11
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL300018723847	0	37	-2.0	-122.35	322.36	3.21	-119.14
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL300018723848	0	40	-2.0	-121.20	341.65	3.15	-118.05
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL300018723849	0	37	-2.0	-109.61	325.20	2.71	-106.90
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL300018723850	0	35	-2.0	-112.96	319.55	1.93	-111.03
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300018723851	0	37	-2.0	-99.18	336.67	2.28	-96.90
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300018723852	0	37	-2.0	-99.97	332.64	2.30	-97.67
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300018723853	0	41	-2.0	-111.69	342.95	3.54	-108.15
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL300018723854	0	43	-2.0	-119.76	352.29	3.47	-116.29
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL300018723855	0	40	-2.0	-100.39	348.92	3.56	-96.83
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300018723856	0	42	-2.0	-98.19	367.78	4.37	-93.82
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300018723857	0	42	-2.0	-108.86	371.71	4.47	-104.39
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL300018723858	0	38	-2.0	-119.70	323.32	3.05	-116.65
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL300018723859	0	39	-2.0	-122.21	337.47	3.56	-118.65
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL300018723860	0	43	-2.0	-118.78	351.84	3.46	-115.32
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL300018723861	0	38	-2.0	-122.47	333.44	3.28	-119.19
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL300018723862	0	45	-2.0	-129.50	363.62	4.39	-125.11
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL300018723863	0	44	-2.0	-120.91	361.15	4.20	-116.71
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL300018723864	0	41	-2.0	-118.23	344.79	3.88	-114.35
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL300018723865	0	44	-2.0	-125.69	362.36	4.30	-121.39
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL300018723866	0	41	-2.0	-109.80	363.97	4.88	-104.92
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL300018723867	0	37	-2.0	-105.20	336.22	0.69	-104.51
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1=C(COCC(=O)[O-])OC=N1	REAL300018723868	0	41	-2.0	-120.46	367.30	-0.55	-121.01
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])C(C)(C)C1(C)C	REAL300018723869	0	47	-2.0	-125.07	376.10	4.39	-120.68
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL300018723870	0	39	-2.0	-125.56	334.05	1.94	-123.62
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300018723871	0	38	-2.0	-107.14	337.72	2.24	-104.90
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1COC(CCC(=O)[O-])C1	REAL300018723872	0	45	-2.0	-98.37	379.94	2.86	-95.51
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL300018723873	0	38	-2.0	-120.64	326.70	3.11	-117.53
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL300018723874	0	39	-2.0	-100.94	353.57	3.55	-97.39
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL300018723875	0	38	-2.0	-118.11	332.40	3.17	-114.94
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300018723876	0	39	-2.0	-102.85	355.14	3.78	-99.07
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CN(CC(=O)[O-])C1=O	REAL300018723877	0	41	-2.0	-122.23	367.00	3.96	-118.27
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL300018723878	0	47	-2.0	-105.89	391.60	5.75	-100.14
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL300018723879	0	41	-2.0	-122.80	343.38	3.63	-119.17
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL300018723880	0	44	-2.0	-112.27	361.10	4.18	-108.09
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC(C(=O)[O-])=C2)CCC1	REAL300018723881	0	34	-2.0	-126.35	319.00	4.19	-122.16
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=C2)CCC1	REAL300018723882	0	34	-2.0	-109.03	318.99	4.19	-104.84
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL300018723883	0	36	-2.0	-129.34	317.78	3.06	-126.28
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=N2)CCC1	REAL300018723884	0	33	-2.0	-106.51	315.03	2.27	-104.24
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])N=C2)CCC1	REAL300018723885	0	33	-2.0	-108.05	314.86	2.40	-105.65
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CCC1	REAL300018723886	0	37	-2.0	-123.75	324.15	3.65	-120.10
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL300018723887	0	39	-2.0	-128.65	332.62	3.38	-125.27
N#CC1(CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])CCC1	REAL300018723888	0	36	-2.0	-109.89	325.06	3.48	-106.41
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CCC1	REAL300018723889	0	38	-2.0	-107.14	350.00	4.48	-102.66
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CCC1	REAL300018723890	0	38	-2.0	-120.15	350.07	4.46	-115.69
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)CCC1	REAL300018723891	0	34	-2.0	-127.57	304.35	3.00	-124.57
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)CCC1	REAL300018723892	0	35	-2.0	-130.45	313.90	3.52	-126.93
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL300018723893	0	39	-2.0	-127.25	327.95	3.37	-123.88
N#CC1(CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)CCC1	REAL300018723894	0	34	-2.0	-126.33	308.05	3.29	-123.04
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC3CCC2C3)CCC1	REAL300018723895	0	41	-2.0	-134.40	341.95	4.38	-130.02
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC(C(=O)[O-])CC2)CCC1	REAL300018723896	0	40	-2.0	-109.15	343.87	4.32	-104.83
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL300018723897	0	37	-2.0	-125.69	326.48	3.68	-122.01
N#CC1(CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CCCC2)CCC1	REAL300018723898	0	40	-2.0	-133.54	343.97	4.31	-129.23
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=C1	REAL300018723899	0	37	-2.0	-115.60	340.38	4.84	-110.76
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN(CC(=O)[O-])N=N2)CCC1	REAL300018723900	0	33	-2.0	-111.97	318.44	0.74	-111.23
N#CC1(CS(=O)(=O)[N-]C(=O)C2=C(COCC(=O)[O-])OC=N2)CCC1	REAL300018723901	0	37	-2.0	-129.80	349.51	-0.51	-130.31
CC1(C)C(C)(C)C1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL300018723902	0	43	-2.0	-132.11	354.47	4.39	-127.72
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCO2)CCC1	REAL300018723903	0	35	-2.0	-131.45	316.28	2.00	-129.45
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL300018723904	0	34	-2.0	-118.38	319.93	2.28	-116.10
N#CC1(CS(=O)(=O)[N-]C(=O)C2COC(CCC(=O)[O-])C2)CCC1	REAL300018723905	0	41	-2.0	-108.14	358.19	2.79	-105.35
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL300018723906	0	34	-2.0	-124.73	308.95	3.23	-121.50
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC(C=CC(=O)[O-])=C2)CCC1	REAL300018723907	0	35	-2.0	-111.21	335.80	3.60	-107.61
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])CCC1	REAL300018723908	0	34	-2.0	-127.52	308.48	3.08	-124.44
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2=CC=C(C(=O)[O-])O2)CCC1	REAL300018723909	0	35	-2.0	-109.74	337.37	3.90	-105.84
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CN(CC(=O)[O-])C2=O)CCC1	REAL300018723910	0	37	-2.0	-127.25	343.43	3.92	-123.33
CC(C)(C(=O)[O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C=C1	REAL300018723911	0	43	-2.0	-114.97	372.09	5.82	-109.15
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCC2)CCC1	REAL300018723912	0	37	-2.0	-127.34	320.08	3.76	-123.58
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C(=O)[O-])C2)CCC1	REAL300018723913	0	40	-2.0	-123.09	343.54	4.31	-118.78
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300018723914	0	39	-2.0	-119.37	357.22	6.50	-112.87
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300018723915	0	39	-2.0	-104.02	357.20	6.51	-97.51
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C=C1	REAL300018723916	0	38	-2.0	-128.07	336.84	5.40	-122.67
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C)C=C1	REAL300018723917	0	41	-2.0	-125.97	356.00	5.37	-120.60
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=C1	REAL300018723918	0	38	-2.0	-113.92	341.77	5.01	-108.91
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)COCC(=O)[O-])C=C1	REAL300018723919	0	36	-2.0	-118.02	333.90	4.16	-113.86
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300018723920	0	38	-2.0	-102.69	353.24	4.58	-98.11
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300018723921	0	38	-2.0	-103.51	353.08	4.72	-98.79
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300018723922	0	42	-2.0	-114.83	362.66	5.94	-108.89
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-])C=C1	REAL300018723923	0	44	-2.0	-127.87	370.82	5.69	-122.18
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])C=C1	REAL300018723924	0	41	-2.0	-104.77	363.27	5.79	-98.98
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300018723925	0	43	-2.0	-102.10	388.22	6.79	-95.31
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300018723926	0	43	-2.0	-113.34	388.29	6.78	-106.56
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)C=C1	REAL300018723927	0	39	-2.0	-124.36	342.58	5.32	-119.04
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)C=C1	REAL300018723928	0	40	-2.0	-126.94	352.12	5.83	-121.11
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C)C=C1	REAL300018723929	0	44	-2.0	-124.19	366.18	5.69	-118.50
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)C=C1	REAL300018723930	0	39	-2.0	-127.13	350.99	5.63	-121.50
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC3CCC2C3)C=C1	REAL300018723931	0	46	-2.0	-133.92	380.21	6.70	-127.22
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC(C(=O)[O-])CC2)C=C1	REAL300018723932	0	45	-2.0	-104.38	382.08	6.63	-97.75
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC2(C)C)C=C1	REAL300018723933	0	42	-2.0	-122.98	359.19	6.11	-116.87
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CCCC2)C=C1	REAL300018723934	0	45	-2.0	-126.71	378.35	6.66	-120.05
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC(C)=CC(C(=O)[O-])=C2)C=C1	REAL300018723935	0	42	-2.0	-114.02	378.61	7.16	-106.86
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CN(CC(=O)[O-])N=N2)C=C1	REAL300018723936	0	38	-2.0	-108.78	356.66	3.06	-105.72
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=C(COCC(=O)[O-])OC=N2)C=C1	REAL300018723937	0	42	-2.0	-125.02	387.71	1.80	-123.22
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])C(C)(C)C2(C)C)C=C1	REAL300018723938	0	48	-2.0	-126.97	394.26	6.59	-120.38
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCO2)C=C1	REAL300018723939	0	40	-2.0	-131.13	353.96	4.34	-126.79
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC(C(=O)[O-])=NN2C)C=C1	REAL300018723940	0	39	-2.0	-111.60	358.14	4.60	-107.00
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2COC(CCC(=O)[O-])C2)C=C1	REAL300018723941	0	46	-2.0	-102.74	396.41	5.10	-97.64
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)C=C1	REAL300018723942	0	39	-2.0	-122.80	346.63	5.52	-117.28
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=COC(C=CC(=O)[O-])=C2)C=C1	REAL300018723943	0	40	-2.0	-105.22	374.02	5.91	-99.31
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300018723944	0	39	-2.0	-123.27	346.75	5.40	-117.87
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300018723945	0	40	-2.0	-106.22	375.59	6.22	-100.00
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=CN(CC(=O)[O-])C2=O)C=C1	REAL300018723946	0	42	-2.0	-127.40	381.64	6.24	-121.16
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=C(C(C)(C)C(=O)[O-])C=C2)C=C1	REAL300018723947	0	48	-2.0	-110.25	412.05	8.17	-102.08
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCC2)C=C1	REAL300018723948	0	42	-2.0	-127.27	359.96	5.94	-121.33
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C(=O)[O-])C2)C=C1	REAL300018723949	0	45	-2.0	-116.94	381.55	6.61	-110.33
CN1C(=O)N(C)C2=CC(S(=O)(=O)[N-]C(=O)C3=CC=CC(C(=O)[O-])=C3)=CC=C21	REAL300018723950	0	40	-2.0	-115.47	371.24	4.72	-110.75
CN1C(=O)N(C)C2=CC(S(=O)(=O)[N-]C(=O)C3=CC=C(C(=O)[O-])C=C3)=CC=C21	REAL300018723951	0	40	-2.0	-101.52	371.22	4.72	-96.80
CN1C(=O)N(C)C2=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])=CC=C21	REAL300018723952	0	39	-2.0	-123.82	350.73	3.85	-119.97
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C	REAL300018723953	0	42	-2.0	-119.08	364.87	3.63	-115.45
CN1C(=O)N(C)C2=CC(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=CC=C21	REAL300018723954	0	39	-2.0	-110.97	355.78	3.24	-107.73
CN1C(=O)N(C)C2=CC(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])=CC=C21	REAL300018723955	0	37	-2.0	-114.89	347.92	2.51	-112.38
CN1C(=O)N(C)C2=CC(S(=O)(=O)[N-]C(=O)C3=CC=C(C(=O)[O-])C=N3)=CC=C21	REAL300018723956	0	39	-2.0	-100.42	367.27	2.80	-97.62
CN1C(=O)N(C)C2=CC(S(=O)(=O)[N-]C(=O)C3=CC=C(C(=O)[O-])N=C3)=CC=C21	REAL300018723957	0	39	-2.0	-101.31	367.09	2.93	-98.38
CN1C(=O)N(C)C2=CC(S(=O)(=O)[N-]C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)=CC=C21	REAL300018723958	0	43	-2.0	-113.18	377.44	4.21	-108.97
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N(C)C(=O)N2C	REAL300018723959	0	45	-2.0	-125.46	384.85	3.91	-121.55
CN1C(=O)N(C)C2=CC(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])=CC=C21	REAL300018723960	0	42	-2.0	-102.65	377.28	4.02	-98.63
CN1C(=O)N(C)C2=CC(S(=O)(=O)[N-]C(=O)C3(C(=O)[O-])CCC3)=CC=C21	REAL300018723961	0	40	-2.0	-120.16	356.58	3.54	-116.62
CN1C(=O)N(C)C2=CC(S(=O)(=O)[N-]C(=O)C3(C(=O)[O-])CC=CC3)=CC=C21	REAL300018723962	0	41	-2.0	-124.82	366.12	4.07	-120.75
CN1C(=O)N(C)C2=CC(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C)=CC=C21	REAL300018723963	0	45	-2.0	-121.83	380.18	4.00	-117.83
CN1C(=O)N(C)C2=CC(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C3CC3)=CC=C21	REAL300018723964	0	40	-2.0	-120.99	360.31	3.83	-117.16
CN1C(=O)N(C)C2=CC(S(=O)(=O)[N-]C(=O)C3CCC(C(=O)[O-])CC3)=CC=C21	REAL300018723965	0	46	-2.0	-102.10	396.10	4.86	-97.24
CN1C(=O)N(C)C2=CC(S(=O)(=O)[N-]C(=O)C3(C(=O)[O-])CC3(C)C)=CC=C21	REAL300018723966	0	43	-2.0	-119.08	373.20	4.39	-114.69
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CN1C(=O)N(C)C2=CC(S(=O)(=O)[N-]C(=O)[C@H]3CCC[C@@H](C(=O)[O-])C3)=CC=C21	REAL300018723974	0	46	-2.0	-113.58	394.69	4.85	-108.73
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COC1=CC(OC)=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C)C(OC)=C1	REAL300018723987	0	44	-2.0	-139.77	373.22	2.56	-137.21
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COC1=CC(OC)=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])C(OC)=C1	REAL300018723989	0	39	-2.0	-128.65	351.11	1.44	-127.21
COC1=CC(OC)=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=N2)C(OC)=C1	REAL300018723990	0	41	-2.0	-113.75	370.45	1.72	-112.03
COC1=CC(OC)=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])N=C2)C(OC)=C1	REAL300018723991	0	41	-2.0	-113.42	370.29	1.87	-111.55
COC1=CC(OC)=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C(OC)=C1	REAL300018723992	0	45	-2.0	-127.40	379.56	3.13	-124.27
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=C(OC)C=C(OC)C=C1OC	REAL300018723993	0	47	-2.0	-139.76	383.85	2.85	-136.91
COC1=CC(OC)=C(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])C(OC)=C1	REAL300018723994	0	44	-2.0	-115.51	380.48	2.94	-112.57
COC1=CC(OC)=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)C(OC)=C1	REAL300018723995	0	42	-2.0	-137.76	359.76	2.48	-135.28
COC1=CC(OC)=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)C(OC)=C1	REAL300018723996	0	43	-2.0	-140.37	369.32	2.99	-137.38
COC1=CC(OC)=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C)C(OC)=C1	REAL300018723997	0	47	-2.0	-137.05	381.67	3.01	-134.04
COC1=CC(OC)=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)C(OC)=C1	REAL300018723998	0	42	-2.0	-137.51	364.81	2.91	-134.60
COC1=CC(OC)=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC2(C)C)C(OC)=C1	REAL300018723999	0	45	-2.0	-137.01	376.40	3.32	-133.69
COC1=CC(OC)=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCO2)C(OC)=C1	REAL300018724000	0	43	-2.0	-143.63	371.69	1.46	-142.17
COC(=O)C(C)OC1=CC=CC=C1CN(CCC#N)CC(=O)[O-]	REAL300019186846	0	42	-1.0	-56.81	349.40	8.13	-48.68
COC(=O)COC1=CC=CC=C1CN(CCC#N)CC(=O)[O-]	REAL300019186847	0	39	-1.0	-56.60	330.86	7.36	-49.24
CC1=CC=CC(CN(CCC#N)CC(=O)[O-])=C1Br	REAL300019186848	0	32	-1.0	-43.71	281.79	6.78	-36.93
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N#CCC[N@H+](CC(=O)[O-])CC1=CC=CC(OC2=CC=C(F)C=C2)=C1	REAL300019186849	1	41	0.0	-40.22	339.47	10.77	-29.45
N#CCCN(CC(=O)[O-])CC1=CC(Br)=CC=C1Br	REAL300019186850	0	29	-1.0	-42.75	284.92	6.83	-35.92
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CC(=O)NC1=CC(Br)=CC=C1CN(CCC#N)CC(=O)[O-]	REAL300019186852	0	36	-1.0	-45.76	319.68	5.55	-40.21
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CN(C)C1=NC(C(F)(F)F)=CC=C1CN(CCC#N)CC(=O)[O-]	REAL300019186855	0	39	-1.0	-42.47	339.71	6.64	-35.83
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CC(C)(C)OC(=O)N1CCN(C2=CC=C(CN(CCC#N)CC(=O)[O-])O2)CC1	REAL300019186857	0	55	-1.0	-52.87	427.36	5.80	-47.07
CC(C)(C)OC(=O)NCC1=CC=C(CN(CCC#N)CC(=O)[O-])C=C1	REAL300019186858	0	49	-1.0	-50.51	398.25	6.75	-43.76
CC(C)(C)OC(=O)NCC1=CC=C(C[N@H+](CCC#N)CC(=O)[O-])C=C1	REAL300019186858	1	50	0.0	-45.60	392.26	8.30	-37.30
CC(C)(C)OC(=O)NCC1=CC=C(C[N@@H+](CCC#N)CC(=O)[O-])C=C1	REAL300019186858	1	50	0.0	-43.12	399.08	8.74	-34.38
CC1=CC=C(C2=CC=CC=C2C[N@H+](CCC#N)CC(=O)[O-])C(C)=C1	REAL300019186859	0	46	0.0	-31.96	360.73	12.62	-19.34
CC1=CC=C(C2=CC=CC=C2C[N@@H+](CCC#N)CC(=O)[O-])C(C)=C1	REAL300019186859	1	46	0.0	-35.41	355.84	12.49	-22.92
CC1=CC=C(C2=CC=CC=C2CN(CCC#N)CC(=O)[O-])C(C)=C1	REAL300019186859	1	45	-1.0	-47.14	362.59	11.68	-35.46
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CC1=CN2C(=NC(C3=CC=C(F)C=C3)=C2CN(CCC#N)CC(=O)[O-])C=C1	REAL300019186861	0	45	-1.0	-46.13	371.10	9.98	-36.15
CC1=CN2C(=NC(C3=CC=C(F)C=C3)=C2C[N@H+](CCC#N)CC(=O)[O-])C=C1	REAL300019186861	1	46	0.0	-53.57	381.02	12.67	-40.90
CC1=CN2C(=NC(C3=CC=C(F)C=C3)=C2C[N@@H+](CCC#N)CC(=O)[O-])C=C1	REAL300019186861	1	46	0.0	-36.09	372.90	12.37	-23.72
CC(C)(C)OC(=O)C1CCN(C2=CC=C(CN(CCC#N)CC(=O)[O-])O2)CC1	REAL300019186862	0	56	-1.0	-49.99	434.19	7.74	-42.25
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COC1=CC=CC(C2=CSC(CN(CCC#N)CC(=O)[O-])=N2)=C1	REAL300019186864	0	39	-1.0	-44.18	336.40	5.77	-38.41
CC(C)(C[N@H+](CCC#N)CC(=O)[O-])C1=CC=C(Br)C=C1	REAL300019186865	0	39	0.0	-42.84	312.39	10.07	-32.77
CC(C)(C[N@@H+](CCC#N)CC(=O)[O-])C1=CC=C(Br)C=C1	REAL300019186865	1	39	0.0	-41.20	314.97	10.38	-30.82
COC(=O)C1=CC2=C(C=C(CN(CCC#N)CC(=O)[O-])O2)N1	REAL300019186866	0	36	-1.0	-50.60	314.14	4.61	-45.99
CC(C)(C)OC(=O)N1CCC[C@H]1CN(CCC#N)CC(=O)[O-]	REAL300019186867	0	46	-1.0	-57.16	355.07	6.35	-50.81
CC(C)(C)OC(=O)N1CCC[C@H]1C[N@H+](CCC#N)CC(=O)[O-]	REAL300019186867	1	47	0.0	-44.08	347.44	7.76	-36.32
CC(C)(C)OC(=O)N1CCC[C@H]1C[N@@H+](CCC#N)CC(=O)[O-]	REAL300019186867	1	47	0.0	-49.86	354.08	8.25	-41.61
N#CCCN(CC(=O)[O-])CC1=CSC(C2=CC=C3OCOC3=C2)=N1	REAL300019186868	0	38	-1.0	-51.04	335.47	5.49	-45.55
N#CCCN(CC(=O)[O-])CC1=CSC(C2=CC=CS2)=N1	REAL300019186869	0	32	-1.0	-50.33	307.80	6.18	-44.15
N#CCCN(CC(=O)[O-])CC1=CC=CC=C1N1CCOCC1	REAL300019186870	0	42	-1.0	-42.28	326.58	5.90	-36.38
N#CCC[N@@H+](CC(=O)[O-])CC1=CC=CC=C1N1CCOCC1	REAL300019186870	1	43	0.0	-37.51	327.60	7.47	-30.04
N#CCC[N@H+](CC(=O)[O-])CC1=CC=CC=C1N1CCOCC1	REAL300019186870	1	43	0.0	-36.34	329.95	7.56	-28.78
CS(=O)(=O)NC1=CC=CC(CN(CCC#N)CC(=O)[O-])=C1	REAL300019186871	0	37	-1.0	-54.37	323.57	2.96	-51.41
CC(C)(C)OC(=O)N1CCC(CC[N@H+](CCC#N)CC(=O)[O-])CC1	REAL300019186872	0	53	0.0	-46.55	391.20	9.55	-37.00
CC(C)(C)OC(=O)N1CCC(CC[N@@H+](CCC#N)CC(=O)[O-])CC1	REAL300019186872	1	53	0.0	-46.03	396.94	9.97	-36.06
N#CCCN(CC(=O)[O-])CC1=CC=C(OC(F)F)C(Cl)=C1	REAL300019186873	0	33	-1.0	-50.63	305.64	6.42	-44.21
COC1=CC=C(CN(CCC#N)CC(=O)[O-])C(Cl)=C1OC	REAL300019186874	0	37	-1.0	-42.87	321.50	5.46	-37.41
CC1=CC=CC=C1C1=CC=CC(CN(CCC#N)CC(=O)[O-])=C1	REAL300019186875	0	42	-1.0	-50.62	346.41	10.37	-40.25
CC1=CC=CC=C1C1=CC=CC(C[N@H+](CCC#N)CC(=O)[O-])=C1	REAL300019186875	1	43	0.0	-46.04	347.95	12.41	-33.63
CC1=CC=CC=C1C1=CC=CC(C[N@@H+](CCC#N)CC(=O)[O-])=C1	REAL300019186875	1	43	0.0	-40.73	341.03	11.95	-28.78
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CC1(C)CCC2=CC(CN(CCC#N)CC(=O)[O-])=CC=C2O1	REAL300019186877	0	43	-1.0	-46.58	334.38	7.51	-39.07
CC1(C)CCC2=CC(C[N@H+](CCC#N)CC(=O)[O-])=CC=C2O1	REAL300019186877	1	44	0.0	-44.06	334.85	9.65	-34.41
CC1(C)CCC2=CC(C[N@@H+](CCC#N)CC(=O)[O-])=CC=C2O1	REAL300019186877	1	44	0.0	-39.57	341.76	10.11	-29.46
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CC1=CC(CN(CCC#N)CC(=O)[O-])=CC=C1OC1=CC=CN=C1	REAL300019186879	0	42	-1.0	-51.40	351.92	7.88	-43.52
CC1=CC(C[N@H+](CCC#N)CC(=O)[O-])=CC=C1OC1=CC=CN=C1	REAL300019186879	1	43	0.0	-43.65	348.21	9.64	-34.01
CC1=CC(C[N@@H+](CCC#N)CC(=O)[O-])=CC=C1OC1=CC=CN=C1	REAL300019186879	1	43	0.0	-42.94	355.41	10.08	-32.86
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N#CCC[N@@H+](CC(=O)[O-])CC1=CC=CC(OCC2=CC=CC=C2C#N)=C1	REAL300019186880	1	45	0.0	-42.96	380.10	11.98	-30.98
N#CCC[N@H+](CC(=O)[O-])CC1=CC=CC(OCC2=CC=CC=C2C#N)=C1	REAL300019186880	1	45	0.0	-45.72	372.48	11.54	-34.18
CC(C)(C)N1C=C(CN(CCC#N)CC(=O)[O-])C(C2=CC=CC=C2Cl)=N1	REAL300019186881	0	48	-1.0	-56.94	406.91	10.09	-46.85
CC(C)N1C2=CC=CC=C2N=C1CN(CCC#N)CC(=O)[O-]	REAL300019186882	0	41	-1.0	-42.69	320.10	7.04	-35.65
CC(=O)N(C1=NC(CN(CCC#N)CC(=O)[O-])=CS1)C1=CC=C(F)C=C1	REAL300019186883	0	42	-1.0	-64.07	369.11	8.24	-55.83
N#CCCN(CC(=O)[O-])CC1=CSC(COC2=CC=CC=C2)=N1	REAL300019186885	0	39	-1.0	-53.58	341.15	6.25	-47.33
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COC(=O)C1=CC2=C(N1)SC(C[N@H+](CCC#N)CC(=O)[O-])=C2	REAL300019186891	0	37	0.0	-45.71	323.71	7.69	-38.02
COC(=O)C1=CC2=C(N1)SC(C[N@@H+](CCC#N)CC(=O)[O-])=C2	REAL300019186891	1	37	0.0	-42.22	329.86	8.11	-34.11
COC(=O)C1=CC2=C(N1)SC(CN(CCC#N)CC(=O)[O-])=C2	REAL300019186891	1	36	-1.0	-46.46	323.15	5.50	-40.96
N#CCCN(CC(=O)[O-])CC1=CC=C(F)C(Br)=C1F	REAL300019186892	0	29	-1.0	-49.02	271.76	6.34	-42.68
N#CCCN(CC(=O)[O-])CC1=CC=C(S(N)(=O)=O)C=C1Br	REAL300019186893	0	34	-1.0	-46.26	317.97	1.49	-44.77
CC(C)(C)OC(=O)C1CCCN(C2=CC=C(CN(CCC#N)CC(=O)[O-])O2)C1	REAL300019186894	0	56	-1.0	-58.32	434.23	7.71	-50.61
CC(C)(C)OC(=O)C1=NN(C2CCOCC2)C=C1CN(CCC#N)CC(=O)[O-]	REAL300019186895	0	55	-1.0	-45.93	428.99	6.98	-38.95
CCOC(=O)C1=NN(C2CCOCC2)C=C1CN(CCC#N)CC(=O)[O-]	REAL300019186896	0	49	-1.0	-45.76	396.01	5.86	-39.90
COC1=CC=C2SC(CN(CCC#N)CC(=O)[O-])=CC2=C1	REAL300019186897	0	36	-1.0	-51.21	317.47	7.18	-44.03
COC1=CC=C2SC(C[N@H+](CCC#N)CC(=O)[O-])=CC2=C1	REAL300019186897	1	37	0.0	-44.24	312.16	8.73	-35.51
COC1=CC=C2SC(C[N@@H+](CCC#N)CC(=O)[O-])=CC2=C1	REAL300019186897	1	37	0.0	-42.41	313.00	8.75	-33.66
CNS(=O)(=O)C1=CC(CN(CCC#N)CC(=O)[O-])=CC=C1F	REAL300019186898	0	37	-1.0	-50.70	324.70	2.25	-48.45
CC1=NN(C2=CC=C(CN(CCC#N)CC(=O)[O-])C=C2)C=C1Cl	REAL300019186899	0	39	-1.0	-44.48	340.69	7.97	-36.51
CC1=NN(C2=CC=C(C[N@H+](CCC#N)CC(=O)[O-])C=C2)C=C1Cl	REAL300019186899	1	40	0.0	-43.76	341.23	10.11	-33.65
CC1=NN(C2=CC=C(C[N@@H+](CCC#N)CC(=O)[O-])C=C2)C=C1Cl	REAL300019186899	1	40	0.0	-45.60	348.07	10.57	-35.03
CCN(CC)C(=O)C1=CC=C(CN(CCC#N)CC(=O)[O-])C=C1	REAL300019186900	0	45	-1.0	-55.80	361.54	7.97	-47.83
CCN(CC)C(=O)C1=CC=C(C[N@H+](CCC#N)CC(=O)[O-])C=C1	REAL300019186900	1	46	0.0	-44.87	356.41	9.60	-35.27
CCN(CC)C(=O)C1=CC=C(C[N@@H+](CCC#N)CC(=O)[O-])C=C1	REAL300019186900	1	46	0.0	-55.85	352.74	9.41	-46.44
CCN(C)C(=O)C1=CC=C(CN(CCC#N)CC(=O)[O-])C=C1	REAL300019186901	0	42	-1.0	-51.08	342.70	7.10	-43.98
CCN(C)C(=O)C1=CC=C(C[N@H+](CCC#N)CC(=O)[O-])C=C1	REAL300019186901	1	43	0.0	-54.08	338.14	8.73	-45.35
CCN(C)C(=O)C1=CC=C(C[N@@H+](CCC#N)CC(=O)[O-])C=C1	REAL300019186901	1	43	0.0	-53.81	339.57	8.75	-45.06
CC1=NN(C2=CC=C(CN(CCC#N)CC(=O)[O-])C(C)=C2)C=C1	REAL300019186902	0	42	-1.0	-47.24	343.31	8.48	-38.76
CC1=NN(C2=CC=C(C[N@H+](CCC#N)CC(=O)[O-])C(C)=C2)C=C1	REAL300019186902	1	43	0.0	-42.59	341.56	10.31	-32.28
CC1=NN(C2=CC=C(C[N@@H+](CCC#N)CC(=O)[O-])C(C)=C2)C=C1	REAL300019186902	1	43	0.0	-44.19	342.48	10.58	-33.61
N#CCCN(CC(=O)[O-])CC1=CC=C(C(F)(F)C(F)(F)F)C=C1	REAL300019186903	0	35	-1.0	-46.98	321.56	8.17	-38.81
N#CCC[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)C(F)(F)F)C=C1	REAL300019186903	1	36	0.0	-45.23	315.90	9.75	-35.48
N#CCC[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)C(F)(F)F)C=C1	REAL300019186903	1	36	0.0	-51.47	321.80	10.15	-41.32
CC1=CC(N2C=C(Cl)C=N2)=CC=C1CN(CCC#N)CC(=O)[O-]	REAL300019186904	0	39	-1.0	-43.83	338.12	9.35	-34.48
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[N@H+](CCC#N)CC(=O)[O-]	REAL300019186904	1	40	0.0	-42.42	337.17	10.17	-32.25
CC1=CC(N2C=C(Cl)C=N2)=CC=C1C[N@@H+](CCC#N)CC(=O)[O-]	REAL300019186904	1	40	0.0	-42.76	337.68	10.50	-32.26
N#CCC[N@@H+](CC(=O)[O-])CC1=CC=CC=C1C1=CC=CC=C1Cl	REAL300019186905	0	40	0.0	-35.28	332.44	11.83	-23.45
N#CCC[N@H+](CC(=O)[O-])CC1=CC=CC=C1C1=CC=CC=C1Cl	REAL300019186905	1	40	0.0	-35.19	332.73	11.65	-23.54
N#CCCN(CC(=O)[O-])CC1=CC=CC=C1C1=CC=CC=C1Cl	REAL300019186905	1	39	-1.0	-46.90	338.13	10.92	-35.98
N#CCCN(CC(=O)[O-])CC1=CC=CC=C1OC1=CC=CC(F)=C1	REAL300019186906	0	40	-1.0	-48.72	343.45	9.69	-39.03
COC1=CC=C(C)C(CN(CCC#N)CC(=O)[O-])=C1Br	REAL300019186907	0	36	-1.0	-42.80	306.02	6.39	-36.41
CCC1=CC(Br)=C(CN(CCC#N)CC(=O)[O-])S1	REAL300019186908	0	32	-1.0	-42.99	296.95	6.95	-36.04
COC(=O)C1=C2COCCN2C(CN(CCC#N)CC(=O)[O-])=C1	REAL300019186909	0	41	-1.0	-52.41	345.69	5.67	-46.74
N#CCCN(CC(=O)[O-])CC1=C(Cl)C=CC=C1Br	REAL300019186910	0	29	-1.0	-44.20	266.97	6.33	-37.87
CC1=CC(Br)=CN=C1CN(CCC#N)CC(=O)[O-]	REAL300019186911	0	31	-1.0	-48.90	285.43	5.83	-43.07
N#CCCN(CC(=O)[O-])CC1=CC=C(C(=O)N2CCCCC2)C=C1	REAL300019186912	0	46	-1.0	-52.26	356.99	7.54	-44.72
N#CCC[N@@H+](CC(=O)[O-])CC1=CC=C(C(=O)N2CCCCC2)C=C1	REAL300019186912	1	47	0.0	-49.15	365.56	10.21	-38.94
N#CCC[N@H+](CC(=O)[O-])CC1=CC=C(C(=O)N2CCCCC2)C=C1	REAL300019186912	1	47	0.0	-52.82	357.65	9.72	-43.10
N#CCCN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C(Cl)=C1Cl	REAL300019186913	0	32	-1.0	-37.89	310.96	7.67	-30.22
N#CCCN(CC(=O)[O-])CC1=CNN=C1C1=CC=C(Cl)O1	REAL300019186914	0	33	-1.0	-49.19	309.54	5.50	-43.69
N#CCC[N@@H+](CC(=O)[O-])CC1=CNN=C1C1=CC=C(Cl)O1	REAL300019186914	1	34	0.0	-41.80	302.59	7.63	-34.17
N#CCC[N@H+](CC(=O)[O-])CC1=CNN=C1C1=CC=C(Cl)O1	REAL300019186914	1	34	0.0	-45.45	308.33	7.19	-38.26
N#CCCN(CC(=O)[O-])CC1=CC=C(OC(F)(F)F)C=C1F	REAL300019186915	0	33	-1.0	-40.05	296.74	5.53	-34.52
N#CCCN(CC(=O)[O-])CC1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300019186916	0	35	-1.0	-48.75	321.54	8.17	-40.58
N#CCC[N@@H+](CC(=O)[O-])CC1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300019186916	1	36	0.0	-43.46	322.54	10.16	-33.30
N#CCC[N@H+](CC(=O)[O-])CC1=CC=CC(C(F)(F)C(F)(F)F)=C1	REAL300019186916	1	36	0.0	-50.97	321.70	10.14	-40.83
CC1=NC=CN1C1=CC=C(CN(CCC#N)CC(=O)[O-])C(C)=C1	REAL300019186917	0	42	-1.0	-43.00	342.82	9.17	-33.83
CC1=NC=CN1C1=CC=C(C[N@H+](CCC#N)CC(=O)[O-])C(C)=C1	REAL300019186917	1	43	0.0	-46.34	341.49	10.95	-35.39
CC1=NC=CN1C1=CC=C(C[N@@H+](CCC#N)CC(=O)[O-])C(C)=C1	REAL300019186917	1	43	0.0	-43.39	341.90	11.27	-32.12
CC1=C(C)N(C2=CC=C(CN(CCC#N)CC(=O)[O-])C=C2)C=N1	REAL300019186918	0	42	-1.0	-46.61	341.52	9.29	-37.32
CC1=C(C)N(C2=CC=C(C[N@H+](CCC#N)CC(=O)[O-])C=C2)C=N1	REAL300019186918	1	43	0.0	-47.99	341.97	11.44	-36.55
CC1=C(C)N(C2=CC=C(C[N@@H+](CCC#N)CC(=O)[O-])C=C2)C=N1	REAL300019186918	1	43	0.0	-45.89	352.01	12.02	-33.87
CN1C=C(CN(CCC#N)CC(=O)[O-])C(C2=CC=CC(F)=C2)=N1	REAL300019186919	0	39	-1.0	-51.71	335.36	7.81	-43.90
CN1C=C(C[N@H+](CCC#N)CC(=O)[O-])C(C2=CC=CC(F)=C2)=N1	REAL300019186919	1	40	0.0	-54.69	338.07	9.50	-45.19
CN1C=C(C[N@@H+](CCC#N)CC(=O)[O-])C(C2=CC=CC(F)=C2)=N1	REAL300019186919	1	40	0.0	-46.56	334.19	9.46	-37.10
COC(=O)C1=CC=C(COC2=CC=C(CN(CCC#N)CC(=O)[O-])C=C2)O1	REAL300019186920	0	46	-1.0	-54.30	399.24	8.50	-45.80
COC(=O)C1=CC=C(COC2=CC=C(C[N@H+](CCC#N)CC(=O)[O-])C=C2)O1	REAL300019186920	1	47	0.0	-54.30	399.48	10.46	-43.84
COC(=O)C1=CC=C(COC2=CC=C(C[N@@H+](CCC#N)CC(=O)[O-])C=C2)O1	REAL300019186920	1	47	0.0	-51.85	393.55	10.05	-41.80
CC1=C(Br)C(CN(CCC#N)CC(=O)[O-])=C(C)S1	REAL300019186921	0	32	-1.0	-43.80	283.86	6.38	-37.42
C=CCC1=CC(CN(CCC#N)CC(=O)[O-])=CC(OC)=C1O	REAL300019186922	0	41	-1.0	-46.00	338.66	4.83	-41.17
CCC(C)CN(C)C1=CC=C(F)C=C1CN(CCC#N)CC(=O)[O-]	REAL300019186923	0	49	-1.0	-45.64	370.71	9.25	-36.39
COC1=CC=C(OC(F)F)C(CN(CCC#N)CC(=O)[O-])=C1	REAL300019186924	0	37	-1.0	-49.38	312.87	4.61	-44.77
CC1=CC=C(C)C(OC2=CC=CC(Cl)=C2CN(CCC#N)CC(=O)[O-])=C1C	REAL300019186925	0	49	-1.0	-47.16	393.62	10.67	-36.49
CC1=CC=CC(COC2=C(C)C=C(CN(CCC#N)CC(=O)[O-])C=C2C)=C1	REAL300019186926	0	52	-1.0	-51.21	427.09	11.89	-39.32
CC1=CC=CC(COC2=C(C)C=C(C[N@H+](CCC#N)CC(=O)[O-])C=C2C)=C1	REAL300019186926	1	53	0.0	-49.96	427.36	13.84	-36.12
CC1=CC=CC(COC2=C(C)C=C(C[N@@H+](CCC#N)CC(=O)[O-])C=C2C)=C1	REAL300019186926	1	53	0.0	-44.64	421.54	13.44	-31.20
CC1=CC(CN(CCC#N)CC(=O)[O-])=CC(C)=C1OCC1=CC=CC=C1Cl	REAL300019186927	0	49	-1.0	-50.07	418.84	11.81	-38.26
CC1=CC(C[N@H+](CCC#N)CC(=O)[O-])=CC(C)=C1OCC1=CC=CC=C1Cl	REAL300019186927	1	50	0.0	-48.86	419.12	13.77	-35.09
CC1=CC(C[N@@H+](CCC#N)CC(=O)[O-])=CC(C)=C1OCC1=CC=CC=C1Cl	REAL300019186927	1	50	0.0	-44.18	413.29	13.37	-30.81
CC1=CC=CC=C1COC1=C(C)C=C(CN(CCC#N)CC(=O)[O-])C=C1C	REAL300019186928	0	52	-1.0	-51.02	421.86	11.91	-39.11
CC1=CC=CC=C1COC1=C(C)C=C(C[N@H+](CCC#N)CC(=O)[O-])C=C1C	REAL300019186928	1	53	0.0	-49.94	422.14	13.87	-36.07
CC1=CC=CC=C1COC1=C(C)C=C(C[N@@H+](CCC#N)CC(=O)[O-])C=C1C	REAL300019186928	1	53	0.0	-40.52	420.56	13.79	-26.73
N#CCCN(CC(=O)[O-])CC1=CSC(C2=CC=CC([N+](=O)[O-])=C2)=N1	REAL300019186929	0	37	-1.0	-47.85	337.76	7.40	-40.45
N#CCCN(CC(=O)[O-])CC1=CC=CC=C1OCC(=O)NCC1CC1	REAL300019186930	0	47	-1.0	-61.69	388.01	7.90	-53.79
N#CCCN(CC(=O)[O-])CC1=CC=C(C2=C(F)C=CC=C2F)O1	REAL300019186931	0	36	-1.0	-48.74	319.76	7.81	-40.93
N#CCCN(CC(=O)[O-])CC1=C(Cl)C=CC=C1OC(F)F	REAL300019186932	0	33	-1.0	-42.28	291.05	5.96	-36.32
CC(=O)N(C1=NC(CN(CCC#N)CC(=O)[O-])=CS1)C1CC1	REAL300019186933	0	39	-1.0	-69.94	329.88	6.14	-63.80
CC1=CC(F)=CC=C1C1=CC=C(CN(CCC#N)CC(=O)[O-])O1	REAL300019186934	0	39	-1.0	-47.39	332.74	8.46	-38.93
CCN(C1=CC=CC=C1)C1=CC=C(CN(CCC#N)CC(=O)[O-])C=C1	REAL300019186936	0	47	-1.0	-48.07	383.31	10.99	-37.08
CCN(C1=CC=CC=C1)C1=CC=C(C[N@H+](CCC#N)CC(=O)[O-])C=C1	REAL300019186936	1	48	0.0	-47.87	385.57	13.06	-34.81
CCN(C1=CC=CC=C1)C1=CC=C(C[N@@H+](CCC#N)CC(=O)[O-])C=C1	REAL300019186936	1	48	0.0	-40.95	384.23	13.00	-27.95
COC1=CC=C(CN(CCC#N)CC(=O)[O-])C(OC(F)F)=C1	REAL300019186937	0	37	-1.0	-46.07	317.63	5.55	-40.52
N#CCCN(CC(=O)[O-])CC1=CC=CC(OCCCC2=CC=CC=C2)=C1	REAL300019186938	0	49	-1.0	-51.82	404.61	11.12	-40.70
N#CCC[N@@H+](CC(=O)[O-])CC1=CC=CC(OCCCC2=CC=CC=C2)=C1	REAL300019186938	1	50	0.0	-39.34	405.55	13.12	-26.22
N#CCC[N@H+](CC(=O)[O-])CC1=CC=CC(OCCCC2=CC=CC=C2)=C1	REAL300019186938	1	50	0.0	-47.27	397.98	12.67	-34.60
CCN(CC)C1=CC=C(CN(CCC#N)CC(=O)[O-])C=C1F	REAL300019186939	0	43	-1.0	-50.18	349.62	7.35	-42.83
CCN(CC)C1=CC=C(C[N@H+](CCC#N)CC(=O)[O-])C=C1F	REAL300019186939	1	44	0.0	-47.70	343.19	8.88	-38.82
CCN(CC)C1=CC=C(C[N@@H+](CCC#N)CC(=O)[O-])C=C1F	REAL300019186939	1	44	0.0	-43.46	351.64	9.46	-34.00
CC1=NN(CC2=CC=C(Cl)C=C2)C(C)=C1CN(CCC#N)CC(=O)[O-]	REAL300019186940	0	45	-1.0	-42.93	379.84	8.93	-34.00
N#CCCN(CC(=O)[O-])CC1=CN=C2C=CC(Br)=CN12	REAL300019186941	0	32	-1.0	-43.08	284.91	6.53	-36.55
COC1=CC(CN(CCC#N)CC(=O)[O-])=C(SC)C=C1OC	REAL300019186942	0	41	-1.0	-47.39	341.48	5.83	-41.56
CCCCCN(C)C1=CC=C(F)C=C1CN(CCC#N)CC(=O)[O-]	REAL300019186943	0	49	-1.0	-45.98	388.13	8.67	-37.31
N#CCCN(CC(=O)[O-])CC1=CC(Cl)=CC=C1Br	REAL300019186944	0	29	-1.0	-42.87	280.35	6.73	-36.14
N#CCCN(CC(=O)[O-])CC1=CC(Cl)=CC=C1OCC1CCCO1	REAL300019186945	0	44	-1.0	-50.53	374.01	8.00	-42.53
N#CCCN(CC(=O)[O-])CC1=CC=C(OC2=CN=CC=N2)C=C1	REAL300019186946	0	38	-1.0	-51.15	331.46	4.73	-46.42
N#CCC[N@@H+](CC(=O)[O-])CC1=CC=C(OC2=CN=CC=N2)C=C1	REAL300019186946	1	39	0.0	-43.92	332.53	6.77	-37.15
N#CCC[N@H+](CC(=O)[O-])CC1=CC=C(OC2=CN=CC=N2)C=C1	REAL300019186946	1	39	0.0	-46.07	324.13	6.35	-39.72
CC(C)(C)C1=CC=C(C2=CC=C(CN(CCC#N)CC(=O)[O-])O2)C=C1	REAL300019186947	0	48	-1.0	-50.21	387.38	10.57	-39.64
CCOC1=CC(Br)=CC(F)=C1CN(CCC#N)CC(=O)[O-]	REAL300019186948	0	36	-1.0	-47.58	316.21	6.50	-41.08
N#CCCN(CC(=O)[O-])CC1=CC2=C(C=C1OC(F)F)OCO2	REAL300019186949	0	36	-1.0	-43.54	312.94	5.07	-38.47
CCC1=CC=C(C2=CC=C(CN(CCC#N)CC(=O)[O-])O2)C=C1	REAL300019186950	0	42	-1.0	-50.53	354.15	9.68	-40.85
COC1=CC=CC=C1C1=CC=C(CN(CCC#N)CC(=O)[O-])C=C1	REAL300019186951	0	43	-1.0	-49.81	351.85	8.78	-41.03
COC1=CC=CC=C1C1=CC=C(C[N@H+](CCC#N)CC(=O)[O-])C=C1	REAL300019186951	1	44	0.0	-49.22	358.91	11.33	-37.89
COC1=CC=CC=C1C1=CC=C(C[N@@H+](CCC#N)CC(=O)[O-])C=C1	REAL300019186951	1	44	0.0	-40.60	359.56	11.35	-29.25
CC1=CC(CN(CCC#N)CC(=O)[O-])=C(OC(F)F)C=C1C	REAL300019186952	0	39	-1.0	-47.05	322.42	6.55	-40.50
CC1=CC(C2=CC=C(CN(CCC#N)CC(=O)[O-])C=C2)=CC(C)=C1	REAL300019186953	0	45	-1.0	-47.31	360.83	10.42	-36.89
CC1=CC(C2=CC=C(C[N@H+](CCC#N)CC(=O)[O-])C=C2)=CC(C)=C1	REAL300019186953	1	46	0.0	-48.53	367.52	13.00	-35.53
CC1=CC(C2=CC=C(C[N@@H+](CCC#N)CC(=O)[O-])C=C2)=CC(C)=C1	REAL300019186953	1	46	0.0	-44.61	361.68	12.60	-32.01
N#CCCN(CC(=O)[O-])CC1=CC=C(Br)C=C1Cl	REAL300019186954	0	29	-1.0	-41.71	281.23	7.15	-34.56
CC1=NN(C2=CC=C(Cl)C=C2)C=C1CN(CCC#N)CC(=O)[O-]	REAL300019186955	0	39	-1.0	-43.48	341.45	7.98	-35.50
N#CCCN(CC(=O)[O-])CC1=CN=C(C2=CSC=C2)S1	REAL300019186956	0	32	-1.0	-44.98	300.16	5.70	-39.28
N#CCCN(CC(=O)[O-])CC1=CN=C(C2=CC=CN=C2)S1	REAL300019186957	0	34	-1.0	-47.00	304.06	4.99	-42.01
N#CCCN(CC(=O)[O-])CC1=CN=C(C2CCCCC2)S1	REAL300019186958	0	41	-1.0	-44.70	335.52	6.92	-37.78
CC1=CC(CN(CCC#N)CC(=O)[O-])=CC=C1Br	REAL300019186959	0	32	-1.0	-46.89	289.86	7.49	-39.40
CC1=CC(C[N@H+](CCC#N)CC(=O)[O-])=CC=C1Br	REAL300019186959	1	33	0.0	-42.24	283.23	9.03	-33.21
CC1=CC(C[N@@H+](CCC#N)CC(=O)[O-])=CC=C1Br	REAL300019186959	1	33	0.0	-39.85	290.80	9.48	-30.37
N#CCCN(CC(=O)[O-])CC1=CN=C(C2=CC=CS2)S1	REAL300019186960	0	32	-1.0	-45.10	301.81	5.79	-39.31
COC(=O)C1=CC2=C(CN(CCC#N)CC(=O)[O-])C=CC(OC)=C2O1	REAL300019186961	0	42	-1.0	-52.41	360.20	6.59	-45.82
COC(=O)C1=CC2=C(C[N@H+](CCC#N)CC(=O)[O-])C=CC(OC)=C2O1	REAL300019186961	1	43	0.0	-41.89	359.75	8.33	-33.56
COC(=O)C1=CC2=C(C[N@@H+](CCC#N)CC(=O)[O-])C=CC(OC)=C2O1	REAL300019186961	1	43	0.0	-48.78	361.78	8.66	-40.12
N#CCCN(CC(=O)[O-])CC1=CC=C(Cl)C2=CC=CN=C12	REAL300019186962	0	34	-1.0	-47.64	304.00	7.50	-40.14
N#CCC[N@@H+](CC(=O)[O-])CC1=CC=C(Cl)C2=CC=CN=C12	REAL300019186962	1	35	0.0	-40.79	305.03	9.39	-31.40
N#CCC[N@H+](CC(=O)[O-])CC1=CC=C(Cl)C2=CC=CN=C12	REAL300019186962	1	35	0.0	-43.99	305.95	9.26	-34.73
CN1C2=CC=C(C(F)(F)F)C=C2N=C1CN(CCC#N)CC(=O)[O-]	REAL300019186963	0	38	-1.0	-53.41	330.77	7.13	-46.28
COC1=CC(Br)=C(CN(CCC#N)CC(=O)[O-])C(OC)=C1	REAL300019186964	0	37	-1.0	-44.97	314.47	4.75	-40.22
COC1=CC=C(C2=CC=CC=C2)C=C1CN(CCC#N)CC(=O)[O-]	REAL300019186965	0	43	-1.0	-51.13	347.66	8.46	-42.67
CC(C)(C)C1=NN(C2=CC=CC=C2)C=C1CN(CCC#N)CC(=O)[O-]	REAL300019186966	0	48	-1.0	-48.10	382.25	10.06	-38.04
N#CCCN(CC(=O)[O-])CC1=CC=C(F)C=C1Br	REAL300019186967	0	29	-1.0	-40.91	268.80	6.71	-34.20
N#CCCN(CC(=O)[O-])CC1=CC(Br)=CC=C1Cl	REAL300019186968	0	29	-1.0	-42.85	280.87	6.75	-36.10
CN(C1=CC=CC=C1CN(CCC#N)CC(=O)[O-])C1CC[NH+](C)CC1	REAL300019186969	0	53	0.0	-48.86	399.59	9.46	-39.40
CN(C1=CC=CC=C1C[N@H+](CCC#N)CC(=O)[O-])C1CC[NH+](C)CC1	REAL300019186969	1	54	1.0	-77.80	394.04	10.86	-66.94
CN(C1=CC=CC=C1C[N@@H+](CCC#N)CC(=O)[O-])C1CC[NH+](C)CC1	REAL300019186969	1	54	1.0	-77.13	382.19	11.67	-65.46
CC(C)(C)OC(=O)NC1=CC=C(CN(CCC#N)CC(=O)[O-])C=N1	REAL300019186970	0	45	-1.0	-57.17	360.84	5.45	-51.72
CC1=CC(Br)=CC=C1CN(CCC#N)CC(=O)[O-]	REAL300019186971	0	32	-1.0	-39.47	283.18	7.90	-31.57
CC1=CC(Br)=CC=C1C[N@H+](CCC#N)CC(=O)[O-]	REAL300019186971	1	33	0.0	-40.54	282.54	9.15	-31.39
CC1=CC(Br)=CC=C1C[N@@H+](CCC#N)CC(=O)[O-]	REAL300019186971	1	33	0.0	-37.77	283.53	9.40	-28.37
COC1=CC=CC(C2=NN(C(C)(C)C)C=C2CN(CCC#N)CC(=O)[O-])=C1	REAL300019186972	0	52	-1.0	-49.73	420.06	9.20	-40.53
CC1=CC=C(N2C=C(CN(CCC#N)CC(=O)[O-])C(C(C)(C)C)=N2)C=C1	REAL300019186973	0	51	-1.0	-48.17	402.06	10.63	-37.54
N#CCCN(CC(=O)[O-])CC1=CC=C(OCCN2CCOCC2)C(Cl)=C1	REAL300019186974	0	49	-1.0	-50.18	406.37	5.72	-44.46
CC(C)(C)OC(=O)N1CCC(C[N@H+](CCC#N)CC(=O)[O-])CC1	REAL300019186975	0	50	0.0	-49.88	374.97	9.35	-40.53
CC(C)(C)OC(=O)N1CCC(C[N@@H+](CCC#N)CC(=O)[O-])CC1	REAL300019186975	1	50	0.0	-43.63	369.51	9.17	-34.46
CC(C)(C)OC(=O)N1CCC(CN(CCC#N)CC(=O)[O-])CC1	REAL300019186975	1	49	-1.0	-44.86	372.23	7.66	-37.20
CN1CCN(C2=NC=C(CN(CCC#N)CC(=O)[O-])C=N2)CC1	REAL300019186976	0	44	-1.0	-45.37	347.26	3.92	-41.45
C[NH+]1CCN(C2=NC=C(CN(CCC#N)CC(=O)[O-])C=N2)CC1	REAL300019186976	1	45	0.0	-66.56	350.21	6.28	-60.28
N#CCCN(CC(=O)[O-])CC1=CNN=C1C1=C(F)C=CC=C1F	REAL300019186977	0	36	-1.0	-52.41	318.29	6.65	-45.76
N#CCC[N@@H+](CC(=O)[O-])CC1=CNN=C1C1=C(F)C=CC=C1F	REAL300019186977	1	37	0.0	-41.29	317.37	8.11	-33.18
N#CCC[N@H+](CC(=O)[O-])CC1=CNN=C1C1=C(F)C=CC=C1F	REAL300019186977	1	37	0.0	-36.40	315.18	7.82	-28.58
N#CCCN(CC(=O)[O-])CC1=CC=C(Br)C(Br)=C1	REAL300019186978	0	29	-1.0	-47.80	290.61	7.47	-40.33
N#CCC[N@@H+](CC(=O)[O-])CC1=CC=C(Br)C(Br)=C1	REAL300019186978	1	30	0.0	-39.97	291.56	9.46	-30.51
N#CCC[N@H+](CC(=O)[O-])CC1=CC=C(Br)C(Br)=C1	REAL300019186978	1	30	0.0	-46.47	283.98	9.00	-37.47
CC(C)(C)OC(=O)N1CCC2=CC=CC(CN(CCC#N)CC(=O)[O-])=C21	REAL300019186980	0	50	-1.0	-52.59	374.74	9.00	-43.59
N#CCCN(CC(=O)[O-])CC1=CC=C(Cl)C=C1Br	REAL300019186981	0	29	-1.0	-40.71	279.14	7.15	-33.56
N#CCCN(CC(=O)[O-])CC1=CC=C(OCCN2C=CN=C2)C(Cl)=C1	REAL300019186982	0	43	-1.0	-52.85	379.62	9.69	-43.16
N#CCCN(CC(=O)[O-])CC1=CC(Cl)=CC2=CC=CN=C21	REAL300019186983	0	34	-1.0	-50.47	308.48	7.37	-43.10
N#CCC[N@@H+](CC(=O)[O-])CC1=CC(Cl)=CC2=CC=CN=C21	REAL300019186983	1	35	0.0	-38.74	307.28	9.47	-29.27
N#CCC[N@H+](CC(=O)[O-])CC1=CC(Cl)=CC2=CC=CN=C21	REAL300019186983	1	35	0.0	-36.09	302.80	8.93	-27.16
N#CCCN(CC(=O)[O-])CC1=CNN=C1C1=CC=CC=C1F	REAL300019186984	0	36	-1.0	-45.63	309.17	5.67	-39.96
N#CCC[N@@H+](CC(=O)[O-])CC1=CNN=C1C1=CC=CC=C1F	REAL300019186984	1	37	0.0	-49.24	305.04	8.11	-41.13
N#CCC[N@H+](CC(=O)[O-])CC1=CNN=C1C1=CC=CC=C1F	REAL300019186984	1	37	0.0	-54.62	314.49	8.20	-46.42
N#CCCN(CC(=O)[O-])CC1=CNN=C1C1=CC=CC(Cl)=C1	REAL300019186985	0	36	-1.0	-42.00	315.81	7.65	-34.35
N#CCC[N@@H+](CC(=O)[O-])CC1=CNN=C1C1=CC=CC(Cl)=C1	REAL300019186985	1	37	0.0	-45.65	321.49	8.60	-37.05
N#CCC[N@H+](CC(=O)[O-])CC1=CNN=C1C1=CC=CC(Cl)=C1	REAL300019186985	1	37	0.0	-36.73	320.13	8.30	-28.43
N#CCCN(CC(=O)[O-])CC1=CC=C(Br)C(F)=C1	REAL300019186986	0	29	-1.0	-48.53	277.36	6.96	-41.57
CSC1=CC(Br)=CC=C1CN(CCC#N)CC(=O)[O-]	REAL300019186987	0	33	-1.0	-41.43	303.87	7.67	-33.76
CC1=C(Br)SC(CN(CCC#N)CC(=O)[O-])=C1	REAL300019186988	0	29	-1.0	-48.06	282.14	6.79	-41.27
CC1=CC=C(C2=NC=C(CN(CCC#N)CC(=O)[O-])S2)O1	REAL300019186989	0	35	-1.0	-45.73	314.67	5.63	-40.10
N#CCCN(CC(=O)[O-])CC1=CC(F)=CC=C1Br	REAL300019186990	0	29	-1.0	-43.82	270.03	6.27	-37.55
COC1=CC=C(Br)C(CN(CCC#N)CC(=O)[O-])=C1	REAL300019186991	0	33	-1.0	-47.25	293.40	5.57	-41.68
N#CCCN(CC(=O)[O-])CC1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	REAL300019186992	0	35	-1.0	-41.50	322.45	7.71	-33.79
N#CCCN(CC(=O)[O-])CC1=CC(Br)=CC(C(F)(F)F)=C1	REAL300019186993	0	32	-1.0	-41.34	303.87	7.29	-34.05
N#CCCN(CC(=O)[O-])CC1=CC=CC(OCC2=CC=C(F)C=C2)=C1	REAL300019186994	0	43	-1.0	-51.14	368.04	9.65	-41.49
N#CCC[N@@H+](CC(=O)[O-])CC1=CC=CC(OCC2=CC=C(F)C=C2)=C1	REAL300019186994	1	44	0.0	-40.03	368.98	11.64	-28.39
N#CCC[N@H+](CC(=O)[O-])CC1=CC=CC(OCC2=CC=C(F)C=C2)=C1	REAL300019186994	1	44	0.0	-47.56	361.40	11.19	-36.37
N#CCCN(CC(=O)[O-])CC1=CC=C(SC2=CC=CC=C2)C=C1	REAL300019186995	0	40	-1.0	-48.30	350.58	10.37	-37.93
N#CCC[N@@H+](CC(=O)[O-])CC1=CC=C(SC2=CC=CC=C2)C=C1	REAL300019186995	1	41	0.0	-41.55	351.76	12.39	-29.16
N#CCC[N@H+](CC(=O)[O-])CC1=CC=C(SC2=CC=CC=C2)C=C1	REAL300019186995	1	41	0.0	-44.74	344.10	11.93	-32.81
CN1C2=CC=C(Cl)C=C2N=C1CN(CCC#N)CC(=O)[O-]	REAL300019186996	0	35	-1.0	-53.48	308.59	6.65	-46.83
COC1=CC(Cl)=C(CN(CCC#N)CC(=O)[O-])C=C1Cl	REAL300019186997	0	33	-1.0	-43.84	305.03	5.99	-37.85
N#CCCN(CC(=O)[O-])CC1=CC=C(C2=CC=NC=C2)C=C1F	REAL300019186998	0	38	-1.0	-44.04	320.14	7.40	-36.64
CC1=NN(C2=CC=C(Br)C=C2)C=C1CN(CCC#N)CC(=O)[O-]	REAL300019186999	0	39	-1.0	-43.44	346.01	8.08	-35.36
CC(C)(C)C1=NN(CC2=CC=CC=C2)C=C1CN(CCC#N)CC(=O)[O-]	REAL300019187000	0	51	-1.0	-47.69	407.01	10.44	-37.25
N#CCCN(CC(=O)[O-])CC1=NC=CC2=CC(Cl)=CC=C21	REAL300019187125	0	34	-1.0	-43.65	293.06	6.30	-37.35
N#CCC[N@@H+](CC(=O)[O-])CC1=NC=CC2=CC(Cl)=CC=C21	REAL300019187125	1	35	0.0	-36.16	292.69	8.40	-27.76
N#CCC[N@H+](CC(=O)[O-])CC1=NC=CC2=CC(Cl)=CC=C21	REAL300019187125	1	35	0.0	-48.77	306.13	9.37	-39.40
N#CCCN(CC(=O)[O-])CC1=CC=C(Br)C=C1OC1CC1	REAL300019187126	0	37	-1.0	-45.63	329.41	8.44	-37.19
CN(C)C1=CC=C([N+](=O)[O-])C=C1CN(CCC#N)CC(=O)[O-]	REAL300019187127	0	39	-1.0	-51.42	326.83	6.22	-45.20
N#CCCN(CC(=O)[O-])CC1=CC=CC(Cl)=C1C(F)(F)F	REAL300019187128	0	32	-1.0	-40.76	288.13	8.20	-32.56
N#CCCN(CC(=O)[O-])CC1=C(F)C=CC(Br)=C1Cl	REAL300019187129	0	29	-1.0	-45.03	281.53	6.67	-38.36
N#CCCN(CC(=O)[O-])CC1=CN(C2=CC=CC(F)=C2)N=C1	REAL300019187130	0	36	-1.0	-46.48	309.63	6.93	-39.55
COC1=NC(C)=C(CN(CCC#N)CC(=O)[O-])C(C)=C1Cl	REAL300019187131	0	38	-1.0	-49.46	320.12	4.22	-45.24
CC(C)N(C)C1=CC=C(C[N@H+](CCC#N)CC(=O)[O-])C(O)=C1	REAL300019187132	0	45	0.0	-44.54	350.19	7.37	-37.17
CC(C)N(C)C1=CC=C(C[N@@H+](CCC#N)CC(=O)[O-])C(O)=C1	REAL300019187132	1	45	0.0	-40.44	348.57	7.54	-32.90
CC(C)N(C)C1=CC=C(CN(CCC#N)CC(=O)[O-])C(O)=C1	REAL300019187132	1	44	-1.0	-45.67	347.82	5.90	-39.77
CC1=NN(C2CCCCC2)C=C1CN(CCC#N)CC(=O)[O-]	REAL300019187133	0	45	-1.0	-44.57	354.75	7.83	-36.74
CC1=NN(C2CCOCC2)C=C1CN(CCC#N)CC(=O)[O-]	REAL300019187134	0	43	-1.0	-45.51	342.26	4.90	-40.61
N#CCCN(CC(=O)[O-])CC1=CC(Br)=CC2=CC=CN=C21	REAL300019187135	0	34	-1.0	-50.51	313.04	7.47	-43.04
N#CCC[N@@H+](CC(=O)[O-])CC1=CC(Br)=CC2=CC=CN=C21	REAL300019187135	1	35	0.0	-38.45	311.83	9.57	-28.88
N#CCC[N@H+](CC(=O)[O-])CC1=CC(Br)=CC2=CC=CN=C21	REAL300019187135	1	35	0.0	-36.16	307.37	9.04	-27.12
N#CCCN(CC(=O)[O-])CC1=CC(S(N)(=O)=O)=CS1	REAL300019187136	0	31	-1.0	-52.38	290.73	-0.26	-52.64
N#CCCN(CC(=O)[O-])CC1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300019187137	0	44	-1.0	-45.50	347.75	5.10	-40.40
N#CCC[N@@H+](CC(=O)[O-])CC1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300019187137	1	45	0.0	-45.22	355.17	7.73	-37.49
N#CCC[N@H+](CC(=O)[O-])CC1=CC=C(C(=O)N2CCOCC2)C=C1	REAL300019187137	1	45	0.0	-45.81	348.13	7.26	-38.55
CC1=CC(Br)=C(F)C(CN(CCC#N)CC(=O)[O-])=C1	REAL300019187138	0	32	-1.0	-41.44	293.43	7.04	-34.40
N#CCCN(CC(=O)[O-])CC1=CC=C(Br)C(Cl)=C1F	REAL300019187139	0	29	-1.0	-48.57	281.03	6.77	-41.80
COC1=CC=CC(CN(CCC#N)CC(=O)[O-])=C1Br	REAL300019187140	0	33	-1.0	-44.14	292.22	5.55	-38.59
COC1=CC(F)=C(CN(CCC#N)CC(=O)[O-])C=C1Br	REAL300019187141	0	33	-1.0	-43.73	300.61	5.71	-38.02
N#CCCN(CC(=O)[O-])CC1=CC=C([N+](=O)[O-])C(OC2CC2)=C1	REAL300019187142	0	39	-1.0	-44.15	329.63	8.06	-36.09
CC1=CC=C(Br)C=C1CN(CCC#N)CC(=O)[O-]	REAL300019187143	0	32	-1.0	-46.22	283.71	6.85	-39.37
CC1=CC=C(Br)C=C1C[N@H+](CCC#N)CC(=O)[O-]	REAL300019187143	1	33	0.0	-43.38	283.03	9.09	-34.29
CC1=CC=C(Br)C=C1C[N@@H+](CCC#N)CC(=O)[O-]	REAL300019187143	1	33	0.0	-35.73	283.41	9.40	-26.33
COC1=NC2=CC=C(CN(CCC#N)CC(=O)[O-])C=C2S1	REAL300019187144	0	35	-1.0	-46.05	308.91	3.53	-42.52
COC1=NC2=CC=C(C[N@H+](CCC#N)CC(=O)[O-])C=C2S1	REAL300019187144	1	36	0.0	-47.06	308.65	5.66	-41.40
COC1=NC2=CC=C(C[N@@H+](CCC#N)CC(=O)[O-])C=C2S1	REAL300019187144	1	36	0.0	-48.51	309.16	5.69	-42.82
N#CCCN(CC(=O)[O-])CC1=CC(F)=CC(Cl)=C1Cl	REAL300019187145	0	29	-1.0	-40.16	281.90	6.73	-33.43
CC(C)(C)COC1=CC=CC(CN(CCC#N)CC(=O)[O-])=C1	REAL300019187146	0	45	-1.0	-50.34	362.14	8.63	-41.71
CC(C)(C)COC1=CC=CC(C[N@H+](CCC#N)CC(=O)[O-])=C1	REAL300019187146	1	46	0.0	-45.02	355.52	10.17	-34.85
CC(C)(C)COC1=CC=CC(C[N@@H+](CCC#N)CC(=O)[O-])=C1	REAL300019187146	1	46	0.0	-37.44	363.09	10.62	-26.82
N#CCCN(CC(=O)[O-])CC1=CC(Br)=CC(Cl)=C1F	REAL300019187147	0	29	-1.0	-45.86	281.72	6.75	-39.11
N#CCCN(CC(=O)[O-])CC1=CC=C(F)C(C(F)(F)F)=C1Cl	REAL300019187148	0	32	-1.0	-37.73	298.44	7.02	-30.71
COC1=CC=C2SC(CN(CCC#N)CC(=O)[O-])=NC2=C1	REAL300019187149	0	35	-1.0	-45.32	304.92	4.43	-40.89
N#CCCN(CC(=O)[O-])CC1=CN=C2C=C(Br)C=CN12	REAL300019187150	0	32	-1.0	-47.25	292.61	6.60	-40.65
CC1=C(CN(CCC#N)CC(=O)[O-])N=C(C2=CC=CC(C(F)(F)F)=C2)O1	REAL300019187151	0	41	-1.0	-51.45	359.39	6.14	-45.31
CC(C)(C)OC(=O)N1CCC2=CC(CN(CCC#N)CC(=O)[O-])=CC=C2C1	REAL300019187152	0	53	-1.0	-48.12	409.67	8.88	-39.24
CC(C)(C)OC(=O)N1CCC2=CC(C[N@H+](CCC#N)CC(=O)[O-])=CC=C2C1	REAL300019187152	1	54	0.0	-44.45	410.17	11.02	-33.43
CC(C)(C)OC(=O)N1CCC2=CC(C[N@@H+](CCC#N)CC(=O)[O-])=CC=C2C1	REAL300019187152	1	54	0.0	-43.47	417.23	11.47	-32.00
CC1=CC(Br)=CC(C)=C1CN(CCC#N)CC(=O)[O-]	REAL300019187153	0	35	-1.0	-39.91	296.98	7.94	-31.97
CC1=CC(Br)=CC(C)=C1C[N@H+](CCC#N)CC(=O)[O-]	REAL300019187153	1	36	0.0	-46.48	299.34	9.70	-36.78
CC1=CC(Br)=CC(C)=C1C[N@@H+](CCC#N)CC(=O)[O-]	REAL300019187153	1	36	0.0	-36.44	296.10	9.69	-26.75
N#CCCN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1O	REAL300019187154	0	33	-1.0	-42.14	297.56	5.02	-37.12
N#CCC[N@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1O	REAL300019187154	1	34	0.0	-51.07	300.29	6.55	-44.52
N#CCC[N@@H+](CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1O	REAL300019187154	1	34	0.0	-40.18	299.38	6.62	-33.56
N#CCCN(CC(=O)[O-])CC1=CC=C(C2CCCCC2)C=C1	REAL300019187155	0	45	-1.0	-47.48	352.20	10.10	-37.38
N#CCC[N@@H+](CC(=O)[O-])CC1=CC=C(C2CCCCC2)C=C1	REAL300019187155	1	46	0.0	-37.93	353.03	12.09	-25.84
N#CCC[N@H+](CC(=O)[O-])CC1=CC=C(C2CCCCC2)C=C1	REAL300019187155	1	46	0.0	-40.77	346.13	11.64	-29.13
CC1=C(CN(CCC#N)CC(=O)[O-])SC(Br)=C1	REAL300019187156	0	29	-1.0	-44.40	274.98	6.14	-38.26
CC(C)N1C2=CC=C(Cl)C=C2N=C1CN(CCC#N)CC(=O)[O-]	REAL300019187157	0	41	-1.0	-52.73	343.56	7.85	-44.88
N#CCCN(CC(=O)[O-])CC1=CC=C(CC2=CC=CC=C2)C=C1	REAL300019187158	0	42	-1.0	-48.53	353.15	10.75	-37.78
N#CCC[N@@H+](CC(=O)[O-])CC1=CC=C(CC2=CC=CC=C2)C=C1	REAL300019187158	1	43	0.0	-39.83	353.97	12.75	-27.08
N#CCC[N@H+](CC(=O)[O-])CC1=CC=C(CC2=CC=CC=C2)C=C1	REAL300019187158	1	43	0.0	-42.69	347.06	12.29	-30.40
N#CCCN(CC(=O)[O-])CC1=CC(Cl)=CC(Cl)=C1Br	REAL300019187159	0	29	-1.0	-39.66	295.83	7.28	-32.38
CCCCC(=O)NC1=CC=C(CN(CCC#N)CC(=O)[O-])C=C1	REAL300019187160	0	45	-1.0	-58.21	368.59	7.46	-50.75
CCCCC(=O)NC1=CC=C(C[N@H+](CCC#N)CC(=O)[O-])C=C1	REAL300019187160	1	46	0.0	-44.12	362.97	9.09	-35.03
CCCCC(=O)NC1=CC=C(C[N@@H+](CCC#N)CC(=O)[O-])C=C1	REAL300019187160	1	46	0.0	-47.31	370.85	9.53	-37.78
COC(=O)C1=CC=CC(CN(CCC#N)CC(=O)[O-])=C1Br	REAL300019187161	0	35	-1.0	-43.46	313.35	6.72	-36.74
N#CCCN(CC(=O)[O-])CC1=CSC(Br)=C1Br	REAL300019187162	0	26	-1.0	-39.22	275.22	5.92	-33.30
N#CCCN(CC(=O)[O-])CC1=CC=CC(Br)=C1Br	REAL300019187163	0	29	-1.0	-40.77	282.54	6.75	-34.02
COC(=O)[C@H]1C[C@H](N2C=CC(CN(CCC#N)CC(=O)[O-])=N2)C1	REAL300019187164	0	42	-1.0	-57.49	352.93	6.78	-50.71
COC(=O)[C@H]1C[C@H](N2N=CC=C2CN(CCC#N)CC(=O)[O-])C1	REAL300019187165	0	42	-1.0	-45.23	346.53	6.21	-39.02
CC1=C(CN(CCC#N)CC(=O)[O-])SC(Br)=C1Br	REAL300019187166	0	29	-1.0	-39.30	285.75	6.39	-32.91
N#CCCN(CC(=O)[O-])CC1=CC(Cl)=CN=C1Br	REAL300019187167	0	28	-1.0	-39.91	276.33	5.10	-34.81
N#CCCN(CC(=O)[O-])CC1=CC(Cl)=C(Br)C=C1O	REAL300019187168	0	30	-1.0	-43.64	291.21	3.98	-39.66
CC(C)(C)C1=NN(C(C)(C)C)C=C1CN(CCC#N)CC(=O)[O-]	REAL300019187169	0	50	-1.0	-47.21	384.74	8.51	-38.70
N#CCCN(CC(=O)[O-])CC1=CC=C(OC(F)(F)F)C(Cl)=C1	REAL300019187170	0	33	-1.0	-47.67	312.37	6.65	-41.02
N#CCCN(CC(=O)[O-])CC1=CC=CC(C2CC(F)(F)C2(F)F)=C1	REAL300019187171	0	39	-1.0	-48.04	332.34	8.53	-39.51
N#CCC[N@@H+](CC(=O)[O-])CC1=CC=CC(C2CC(F)(F)C2(F)F)=C1	REAL300019187171	1	40	0.0	-45.72	334.32	10.72	-35.00
N#CCC[N@H+](CC(=O)[O-])CC1=CC=CC(C2CC(F)(F)C2(F)F)=C1	REAL300019187171	1	40	0.0	-52.52	339.14	11.10	-41.42
CC(C)(C)[Si](C)(C)OC1=CC=CC(CN(CCC#N)CC(=O)[O-])=C1	REAL300019187172	0	51	-1.0	-50.81	409.29	11.21	-39.60
CC(C)(C)[Si](C)(C)OC1=CC=CC(C[N@H+](CCC#N)CC(=O)[O-])=C1	REAL300019187172	1	52	0.0	-45.26	402.58	12.74	-32.52
CC(C)(C)[Si](C)(C)OC1=CC=CC(C[N@@H+](CCC#N)CC(=O)[O-])=C1	REAL300019187172	1	52	0.0	-38.59	410.23	13.21	-25.38
COC(=O)C1=CC(CN(CCC#N)CC(=O)[O-])=CC(C(F)(F)F)=C1	REAL300019187173	0	38	-1.0	-49.21	337.28	7.32	-41.89
COC1=CC(C)=C2C=C(CN(CCC#N)CC(=O)[O-])NC2=C1	REAL300019187174	0	40	-1.0	-45.91	327.23	5.56	-40.35
CC1=CC=CC(CN(CCC#N)CC(=O)[O-])=C1C(F)(F)F	REAL300019187175	0	35	-1.0	-44.04	291.50	8.38	-35.66
CC1=CC=CC(C[N@H+](CCC#N)CC(=O)[O-])=C1C(F)(F)F	REAL300019187175	1	36	0.0	-39.08	291.67	9.65	-29.43
CC1=CC=CC(C[N@@H+](CCC#N)CC(=O)[O-])=C1C(F)(F)F	REAL300019187175	1	36	0.0	-39.19	289.53	9.56	-29.63
N#CCCN(CC(=O)[O-])CC1=CC=C(C(F)(F)F)C=C1Br	REAL300019187176	0	32	-1.0	-39.35	302.37	7.20	-32.15
N#CCCN(CC(=O)[O-])CC1=CC2=NC=C(Br)C=C2O1	REAL300019187177	0	31	-1.0	-50.28	294.90	5.65	-44.63
N#CCCN(CC(=O)[O-])CC1=C2SC(C(F)F)=NC2=CC=C1	REAL300019187178	0	34	-1.0	-43.75	310.19	6.08	-37.67
N#CCC[N@@H+](CC(=O)[O-])CC1=C2SC(C(F)F)=NC2=CC=C1	REAL300019187178	1	35	0.0	-44.25	315.03	8.67	-35.58
N#CCC[N@H+](CC(=O)[O-])CC1=C2SC(C(F)F)=NC2=CC=C1	REAL300019187178	1	35	0.0	-51.26	316.75	8.67	-42.59
N#CCCN(CC(=O)[O-])CC1=CC2=C(CCOC2)N=C1Cl	REAL300019187179	0	36	-1.0	-42.22	309.73	4.46	-37.76
COC1=CC(OC)=C2C=C(CN(CCC#N)CC(=O)[O-])NC2=C1	REAL300019187180	0	41	-1.0	-46.09	335.29	4.49	-41.60
N#CCCN(CC(=O)[O-])CC1=CC2=CC(Br)=CC=C2S1	REAL300019187181	0	32	-1.0	-48.58	309.19	8.50	-40.08
N#CCC[N@@H+](CC(=O)[O-])CC1=CC2=CC(Br)=CC=C2S1	REAL300019187181	1	33	0.0	-37.82	310.09	10.47	-27.35
N#CCC[N@H+](CC(=O)[O-])CC1=CC2=CC(Br)=CC=C2S1	REAL300019187181	1	33	0.0	-43.64	303.88	10.05	-33.59
CN1C(CC2=CC=CC=C2)=CN=C1CN(CCC#N)CC(=O)[O-]	REAL300019187182	0	42	-1.0	-42.30	339.78	8.10	-34.20
N#CCCN(CC(=O)[O-])CC1=CC=C(Br)C=C1Br	REAL300019187183	0	29	-1.0	-40.62	283.71	7.25	-33.37
N#CCCN(CC(=O)[O-])CC1=CC(Br)=CC(F)=C1F	REAL300019187184	0	29	-1.0	-47.26	271.83	6.31	-40.95
N#CCCN(CC(=O)[O-])CC1=CC(Cl)=C(Br)C=C1F	REAL300019187185	0	29	-1.0	-39.98	286.82	6.82	-33.16
N#CCCN(CC(=O)[O-])CC1=CC(Br)=CC([N+](=O)[O-])=C1	REAL300019187186	0	31	-1.0	-47.04	293.72	6.94	-40.10
COC1=C(CN(CCC#N)CC(=O)[O-])C=CC(Br)=C1F	REAL300019187187	0	33	-1.0	-40.00	301.83	5.76	-34.24
N#CCCN(CC(=O)[O-])CC1=CC=CC(C(F)(F)F)=C1F	REAL300019187188	0	32	-1.0	-40.78	288.61	6.73	-34.05
CC(C)C1=NN(C(C)(C)C)C=C1CN(CCC#N)CC(=O)[O-]	REAL300019187189	0	47	-1.0	-44.69	370.68	7.35	-37.34
N#CCCN(CC(=O)[O-])CC1=CC2=CC=CC=C2C(Br)=C1	REAL300019187190	0	35	-1.0	-48.58	314.86	9.08	-39.50
N#CCC[N@@H+](CC(=O)[O-])CC1=CC2=CC=CC=C2C(Br)=C1	REAL300019187190	1	36	0.0	-39.14	315.76	11.07	-28.07
N#CCC[N@H+](CC(=O)[O-])CC1=CC2=CC=CC=C2C(Br)=C1	REAL300019187190	1	36	0.0	-40.35	307.88	10.60	-29.75
N#CCCN(CC(=O)[O-])CC1=CC=C(N2CCC(O)C2)C=C1	REAL300019187191	0	42	-1.0	-49.07	331.37	2.70	-46.37
N#CCC[N@H+](CC(=O)[O-])CC1=CC=C(N2CCC(O)C2)C=C1	REAL300019187191	1	43	0.0	-48.68	335.89	5.25	-43.43
N#CCC[N@@H+](CC(=O)[O-])CC1=CC=C(N2CCC(O)C2)C=C1	REAL300019187191	1	43	0.0	-40.48	340.32	5.42	-35.06
N#CCCN(CC(=O)[O-])CC1=CC=C(CN2C=C(Br)C=N2)C=C1	REAL300019187192	0	39	-1.0	-50.41	355.83	8.56	-41.85
N#CCC[N@@H+](CC(=O)[O-])CC1=CC=C(CN2C=C(Br)C=N2)C=C1	REAL300019187192	1	40	0.0	-43.83	356.65	10.55	-33.28
N#CCC[N@H+](CC(=O)[O-])CC1=CC=C(CN2C=C(Br)C=N2)C=C1	REAL300019187192	1	40	0.0	-44.31	349.83	10.11	-34.20
N#CCCN(CC(=O)[O-])CC1=C(F)C=C(I)C=C1F	REAL300019187193	0	29	-1.0	-44.36	280.02	6.77	-37.59
COC1=CC=C(OC)C(OC)=C1CN(CCC#N)CC(=O)[O-]	REAL300019187194	0	41	-1.0	-49.42	328.15	5.46	-43.96
N#CCCN(CC(=O)[O-])CC1=NC=CC(Br)=C1F	REAL300019187195	0	28	-1.0	-45.74	266.69	4.68	-41.06
N#CCCN(CC(=O)[O-])CC1=CC=CC=C1C(=O)N1CCCCC1	REAL300019187196	0	46	-1.0	-49.89	357.91	8.43	-41.46
N#CCCN(CC(=O)[O-])CC1=CC=CC=C1OCC1=CC=CC=C1F	REAL300019187197	0	43	-1.0	-46.00	353.12	9.51	-36.49
N#CCCN(CC(=O)[O-])CC1=C(Br)C(C2CC2)=NN1	REAL300019187198	0	33	-1.0	-41.65	302.98	5.35	-36.30
CC1=CC(OCC2=CC=CC=C2)=CC(O)=C1C[N@H+](CCC#N)CC(=O)[O-]	REAL300019187199	0	48	0.0	-37.73	373.99	8.61	-29.12
CC1=CC(OCC2=CC=CC=C2)=CC(O)=C1C[N@@H+](CCC#N)CC(=O)[O-]	REAL300019187199	1	48	0.0	-42.98	377.91	9.14	-33.84
CC1=CC(OCC2=CC=CC=C2)=CC(O)=C1CN(CCC#N)CC(=O)[O-]	REAL300019187199	1	47	-1.0	-46.46	373.49	7.23	-39.23
COC1=CC2=C(C(C)N(CCC#N)CC(=O)[O-])N=CC=C2C=C1	REAL300019187200	0	41	-1.0	-50.25	328.18	6.84	-43.41
COC1=CC2=C(C(C)[N@H+](CCC#N)CC(=O)[O-])N=CC=C2C=C1	REAL300019187200	1	42	0.0	-37.16	329.93	8.19	-28.97
COC1=CC2=C(C(C)[N@@H+](CCC#N)CC(=O)[O-])N=CC=C2C=C1	REAL300019187200	1	42	0.0	-37.66	329.76	8.10	-29.56
COC(=O)C1=CC(Br)=CC(CN(CCC#N)CC(=O)[O-])=C1	REAL300019187201	0	35	-1.0	-43.64	319.88	6.95	-36.69
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C2OCCOC2=C1	REAL300019187202	0	43	0.0	-46.00	327.55	8.81	-37.19
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C2OCCOC2=C1	REAL300019187202	1	43	0.0	-45.99	336.04	9.27	-36.72
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(Br)=C1	REAL300019187203	0	37	0.0	-44.30	304.29	10.28	-34.02
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(Br)=C1	REAL300019187203	1	37	0.0	-44.20	310.93	10.63	-33.57
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187204	0	45	0.0	-47.88	348.38	9.22	-38.66
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187204	1	45	0.0	-47.51	341.76	8.87	-38.64
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1C(F)(F)F	REAL300019187205	0	40	0.0	-37.14	304.59	10.50	-26.64
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1C(F)(F)F	REAL300019187205	1	40	0.0	-45.63	317.49	10.91	-34.72
COC(=O)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187206	0	43	0.0	-50.26	346.32	10.77	-39.49
COC(=O)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187206	1	43	0.0	-50.69	337.84	10.33	-40.36
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=C(F)C=C2)O1	REAL300019187207	0	44	0.0	-44.95	353.22	11.77	-33.18
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=C(F)C=C2)O1	REAL300019187207	1	44	0.0	-47.03	358.79	12.12	-34.91
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(Br)O1	REAL300019187208	0	34	0.0	-43.31	288.70	8.67	-34.64
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(Br)O1	REAL300019187208	1	34	0.0	-45.81	294.63	9.03	-36.78
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=C(Br)O1	REAL300019187208	1	33	-1.0	-45.41	292.00	6.65	-38.76
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Br)=CS1	REAL300019187209	0	34	0.0	-43.08	296.15	9.45	-33.63
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Br)=CS1	REAL300019187209	1	34	0.0	-43.17	303.80	9.88	-33.29
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(Br)=CS1	REAL300019187209	1	33	-1.0	-46.87	292.79	7.03	-39.84
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CSC(C2=CC=C(F)C=C2)=N1	REAL300019187210	0	43	0.0	-43.28	356.37	10.77	-32.51
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CSC(C2=CC=C(F)C=C2)=N1	REAL300019187210	1	43	0.0	-46.09	363.01	10.96	-35.13
COC(=O)C1=C(C)OC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187211	0	43	0.0	-47.86	347.89	9.68	-38.18
COC(=O)C1=C(C)OC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187211	1	43	0.0	-47.00	342.27	9.42	-37.58
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(C(F)(F)F)=CC=C1Cl	REAL300019187212	0	40	0.0	-31.07	329.82	10.94	-20.13
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(C(F)(F)F)=CC=C1Cl	REAL300019187212	1	40	0.0	-42.92	343.26	11.61	-31.31
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(C(F)(F)F)=CC=C1Cl	REAL300019187212	1	39	-1.0	-44.56	342.31	9.17	-35.39
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(F)C(C(F)(F)F)=C1	REAL300019187213	0	40	0.0	-50.54	327.32	10.71	-39.83
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(F)C(C(F)(F)F)=C1	REAL300019187213	1	40	0.0	-50.27	335.86	11.17	-39.10
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=C(F)C(C(F)(F)F)=C1	REAL300019187213	1	39	-1.0	-43.08	333.56	8.84	-34.24
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(F)C=C1C(F)(F)F	REAL300019187214	0	40	0.0	-45.11	318.62	10.71	-34.40
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(F)C=C1C(F)(F)F	REAL300019187214	1	40	0.0	-35.20	321.49	10.94	-24.26
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=C(F)C=C1C(F)(F)F	REAL300019187214	1	39	-1.0	-43.95	319.26	9.36	-34.59
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(F)=CC(C(F)(F)F)=C1	REAL300019187215	0	40	0.0	-48.45	328.13	10.71	-37.74
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(F)=CC(C(F)(F)F)=C1	REAL300019187215	1	40	0.0	-49.12	335.10	11.10	-38.02
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(F)=CC(C(F)(F)F)=C1	REAL300019187215	1	39	-1.0	-43.54	334.37	8.85	-34.69
COC(=O)C1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CN1C	REAL300019187216	0	44	0.0	-52.00	350.69	10.25	-41.75
COC(=O)C1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CN1C	REAL300019187216	1	44	0.0	-50.79	343.94	9.86	-40.93
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1CCN(C(=O)OCC2=CC=CC=C2)CC1	REAL300019187217	0	58	0.0	-56.09	435.72	12.73	-43.36
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1CCN(C(=O)OCC2=CC=CC=C2)CC1	REAL300019187217	1	58	0.0	-55.53	441.81	13.11	-42.42
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(C2=CC=CC=N2)=C1	REAL300019187218	0	46	0.0	-44.12	354.68	11.53	-32.59
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(C2=CC=CC=N2)=C1	REAL300019187218	1	46	0.0	-43.49	363.25	12.00	-31.49
CC1=NN(C(C)(C)C)C(C)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187219	0	52	0.0	-33.51	356.75	9.35	-24.16
CC1=NN(C(C)(C)C)C(C)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187219	1	52	0.0	-44.36	372.85	10.05	-34.31
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300019187220	0	40	0.0	-47.71	338.46	11.16	-36.55
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300019187220	1	40	0.0	-48.41	345.42	11.55	-36.86
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(Cl)=CC(C(F)(F)F)=C1	REAL300019187220	1	39	-1.0	-43.58	344.70	9.28	-34.30
CC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(Br)=C1	REAL300019187221	0	40	0.0	-41.12	329.16	11.38	-29.74
CC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(Br)=C1	REAL300019187221	1	40	0.0	-28.93	317.16	10.73	-18.20
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CCCC1=C(F)C=CC=C1Cl	REAL300019187222	0	43	0.0	-45.57	347.73	11.76	-33.81
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CCCC1=C(F)C=CC=C1Cl	REAL300019187222	1	43	0.0	-45.12	354.29	12.14	-32.98
CN1N=CC(Br)=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187223	0	36	-1.0	-44.59	306.08	5.63	-38.96
CN1N=CC(Br)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187223	1	37	0.0	-44.68	309.26	8.09	-36.59
CN1N=CC(Br)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187223	1	37	0.0	-42.41	300.96	7.67	-34.74
CC1=NC2=CC=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C2C=C1	REAL300019187224	0	45	0.0	-50.15	354.15	11.09	-39.06
CC1=NC2=CC=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C2C=C1	REAL300019187224	1	45	0.0	-48.56	345.60	10.64	-37.92
CC(C)(C)C1=NC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=N1	REAL300019187225	0	47	0.0	-47.64	361.04	9.90	-37.74
CC(C)(C)C1=NC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=N1	REAL300019187225	1	47	0.0	-47.22	354.75	9.59	-37.63
CN1C(=O)OC2=CC(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CC=C21	REAL300019187226	0	43	0.0	-58.74	345.66	10.06	-48.68
CN1C(=O)OC2=CC(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CC=C21	REAL300019187226	1	43	0.0	-57.31	337.17	9.60	-47.71
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=C(Br)N2C=CC=CC2=N1	REAL300019187227	0	39	-1.0	-53.19	332.13	8.49	-44.70
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(Br)N2C=CC=CC2=N1	REAL300019187227	1	40	0.0	-40.30	326.64	10.45	-29.85
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(Br)N2C=CC=CC2=N1	REAL300019187227	1	40	0.0	-40.60	333.83	10.80	-29.80
COC1=CC=C2OC(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CC2=C1	REAL300019187228	0	44	0.0	-47.10	349.43	9.95	-37.15
COC1=CC=C2OC(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CC2=C1	REAL300019187228	1	44	0.0	-45.29	343.45	9.62	-35.67
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C)=C1OC	REAL300019187229	0	48	0.0	-35.74	361.97	9.95	-25.79
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C)=C1OC	REAL300019187229	1	48	0.0	-46.25	358.40	9.62	-36.63
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OC2=CC=CC=C2)O1	REAL300019187230	0	45	0.0	-44.81	352.87	11.51	-33.30
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OC2=CC=CC=C2)O1	REAL300019187230	1	45	0.0	-47.02	357.68	11.80	-35.22
CC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Br	REAL300019187231	0	40	0.0	-45.81	331.03	11.29	-34.52
CC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Br	REAL300019187231	1	40	0.0	-44.97	322.55	10.85	-34.12
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C2OCC(=O)NC2=C1	REAL300019187232	0	43	0.0	-52.64	333.73	6.88	-45.76
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C2OCC(=O)NC2=C1	REAL300019187232	1	43	0.0	-52.93	340.37	7.24	-45.69
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=NC(Cl)=C1Cl	REAL300019187233	0	35	-1.0	-43.61	305.42	6.49	-37.12
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=NC(Cl)=C1Cl	REAL300019187233	1	36	0.0	-47.42	308.23	8.78	-38.64
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=NC(Cl)=C1Cl	REAL300019187233	1	36	0.0	-48.52	314.11	9.17	-39.35
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CCCC1=CC=C2OCCC2=C1	REAL300019187234	0	48	0.0	-50.80	364.14	11.14	-39.66
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CCCC1=CC=C2OCCC2=C1	REAL300019187234	1	48	0.0	-50.71	370.82	11.54	-39.17
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC2=C(C=N1)OCCO2	REAL300019187235	0	42	0.0	-43.27	324.20	7.30	-35.97
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC2=C(C=N1)OCCO2	REAL300019187235	1	42	0.0	-45.05	331.67	7.48	-37.57
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(C(F)(F)F)=NN1	REAL300019187236	0	36	-1.0	-43.89	311.18	5.17	-38.72
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(C(F)(F)F)=NN1	REAL300019187236	1	37	0.0	-50.25	305.64	7.12	-43.13
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(C(F)(F)F)=NN1	REAL300019187236	1	37	0.0	-51.95	315.01	7.54	-44.41
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Cl)=CC2=C1OCC2	REAL300019187237	0	42	0.0	-41.52	337.09	10.06	-31.46
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Cl)=CC2=C1OCC2	REAL300019187237	1	42	0.0	-41.05	338.58	10.58	-30.47
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=NC=CN1C1=CC=CC=C1	REAL300019187238	0	44	0.0	-27.63	336.75	11.44	-16.19
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=NC=CN1C1=CC=CC=C1	REAL300019187238	1	44	0.0	-38.14	348.30	11.75	-26.39
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=NC=CN1C1=CC=CC=C1	REAL300019187238	1	43	-1.0	-45.91	346.39	9.45	-36.46
CC(C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])C1=CC=CC(Cl)=C1	REAL300019187239	0	43	0.0	-49.46	344.02	11.91	-37.55
CC(C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])C1=CC=CC(Cl)=C1	REAL300019187239	1	43	0.0	-50.30	337.78	11.55	-38.75
CN1C2=CC(Cl)=CC=C2N=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187240	0	43	0.0	-43.79	356.16	10.95	-32.84
CN1C2=CC(Cl)=CC=C2N=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187240	1	43	0.0	-44.33	349.83	10.57	-33.76
CN1C2=CC(Cl)=CC=C2N=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187240	1	42	-1.0	-58.49	341.89	8.11	-50.38
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1CCS(=O)(=O)CC1	REAL300019187241	0	43	0.0	-63.34	324.41	6.13	-57.21
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1CCS(=O)(=O)CC1	REAL300019187241	1	43	0.0	-63.23	330.87	6.47	-56.76
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C(F)(F)F)S1	REAL300019187242	0	37	0.0	-45.94	315.43	10.03	-35.91
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C(F)(F)F)S1	REAL300019187242	1	37	0.0	-47.99	322.96	10.46	-37.53
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=C(C(F)(F)F)S1	REAL300019187242	1	36	-1.0	-43.67	318.15	7.94	-35.73
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OC(F)F)C(F)=C1	REAL300019187243	0	41	0.0	-49.54	328.48	9.31	-40.23
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OC(F)F)C(F)=C1	REAL300019187243	1	41	0.0	-49.31	337.01	9.76	-39.55
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CSC(C(F)(F)F)=C1	REAL300019187244	0	37	0.0	-48.01	314.29	9.84	-38.17
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CSC(C(F)(F)F)=C1	REAL300019187244	1	37	0.0	-49.23	322.19	10.27	-38.96
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CSC(C(F)(F)F)=C1	REAL300019187244	1	36	-1.0	-44.88	320.17	7.95	-36.93
CC1(C)OCC2=CC(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CC=C2O1	REAL300019187245	0	49	0.0	-47.09	373.61	10.64	-36.45
CC1(C)OCC2=CC(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CC=C2O1	REAL300019187245	1	49	0.0	-46.86	365.07	10.20	-36.66
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=NC=C(Br)S1	REAL300019187246	0	32	-1.0	-42.00	296.55	5.70	-36.30
CC1=CC(C(F)(F)F)=CC=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187247	0	43	0.0	-46.31	345.71	11.73	-34.58
CC1=CC(C(F)(F)F)=CC=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187247	1	43	0.0	-45.79	338.94	11.37	-34.42
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=NC=C(C(F)(F)F)S1	REAL300019187248	0	35	-1.0	-41.59	315.27	6.13	-35.46
CCOC(=O)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])O1	REAL300019187249	0	43	0.0	-50.31	351.65	10.03	-40.28
CCOC(=O)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])O1	REAL300019187249	1	43	0.0	-47.46	345.72	9.66	-37.80
COC1=CC=C(N2C=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=N2)C=C1	REAL300019187250	0	48	0.0	-49.40	379.78	10.57	-38.83
COC1=CC=C(N2C=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=N2)C=C1	REAL300019187250	1	48	0.0	-49.32	372.96	10.16	-39.16
CC1=NOC2=NC=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C12	REAL300019187251	0	41	0.0	-57.58	329.28	6.97	-50.61
CC1=NOC2=NC=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C12	REAL300019187251	1	41	0.0	-58.55	322.80	6.64	-51.91
CC(C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300019187252	0	43	0.0	-49.57	348.59	12.01	-37.56
CC(C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])C1=CC=CC(Br)=C1	REAL300019187252	1	43	0.0	-50.34	342.34	11.65	-38.69
CC(C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300019187253	0	46	0.0	-50.56	367.17	12.32	-38.24
CC(C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300019187253	1	46	0.0	-52.09	359.86	12.05	-40.04
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN(CC2=CC=C(F)C=C2)N=C1	REAL300019187254	0	47	0.0	-50.09	375.20	11.39	-38.70
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN(CC2=CC=C(F)C=C2)N=C1	REAL300019187254	1	47	0.0	-49.18	382.10	11.80	-37.38
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(C2CC2)N(C2=CC=CC=C2)N=N1	REAL300019187255	0	50	0.0	-44.21	374.02	10.72	-33.49
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(C2CC2)N(C2=CC=CC=C2)N=N1	REAL300019187255	1	50	0.0	-41.48	391.30	11.61	-29.87
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=C(C2CC2)N(C2=CC=CC=C2)N=N1	REAL300019187255	1	49	-1.0	-53.94	386.23	9.14	-44.80
COC1=CC(C2=CC=CC=C2)=CC=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187256	0	51	0.0	-42.01	388.31	13.09	-28.92
COC1=CC(C2=CC=CC=C2)=CC=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187256	1	51	0.0	-42.78	386.77	12.50	-30.28
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN=C(C2=CC=CO2)S1	REAL300019187257	0	40	0.0	-45.88	332.46	8.84	-37.04
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN=C(C2=CC=CO2)S1	REAL300019187257	1	40	0.0	-47.46	339.82	9.23	-38.23
CC1=NN(C2=CC=CC(F)=C2)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187258	0	47	0.0	-51.63	378.36	11.97	-39.66
CC1=NN(C2=CC=CC(F)=C2)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187258	1	47	0.0	-50.59	370.81	11.60	-38.99
CC(C)(C)C1=CC=C(CC[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187259	0	52	0.0	-48.12	389.56	13.22	-34.90
CC(C)(C)C1=CC=C(CC[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187259	1	52	0.0	-48.78	383.04	12.86	-35.92
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CCCC1=C(Cl)C=CC=C1Cl	REAL300019187260	0	43	0.0	-45.11	356.50	12.17	-32.94
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CCCC1=C(Cl)C=CC=C1Cl	REAL300019187260	1	43	0.0	-44.81	362.88	12.48	-32.33
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1CCOC2=CC=CC=C21	REAL300019187261	0	45	0.0	-38.61	324.11	9.81	-28.80
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1CCOC2=CC=CC=C21	REAL300019187261	1	45	0.0	-50.02	332.40	10.19	-39.83
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CCCCC1=CC=CC(C(F)(F)F)=C1	REAL300019187262	0	49	0.0	-51.38	388.61	13.10	-38.28
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CCCCC1=CC=CC(C(F)(F)F)=C1	REAL300019187262	1	49	0.0	-51.23	395.39	13.48	-37.75
CN(C1=CC=CC=C1)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=N1	REAL300019187263	0	51	0.0	-46.43	398.41	13.24	-33.19
CN(C1=CC=CC=C1)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=N1	REAL300019187263	1	51	0.0	-46.79	391.96	12.93	-33.86
COCOC1=CC=C(OC)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187264	0	49	0.0	-40.91	368.19	8.58	-32.33
COCOC1=CC=C(OC)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187264	1	49	0.0	-40.96	374.40	8.46	-32.50
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC2=C(Cl)N=CC=C2O1	REAL300019187265	0	39	0.0	-47.53	325.68	9.00	-38.53
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC2=C(Cl)N=CC=C2O1	REAL300019187265	1	39	0.0	-49.14	331.29	9.33	-39.81
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN(C2=CC=C(F)C(Cl)=C2)N=N1	REAL300019187266	0	43	0.0	-47.42	361.29	10.18	-37.24
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN(C2=CC=C(F)C(Cl)=C2)N=N1	REAL300019187266	1	43	0.0	-55.99	367.61	10.47	-45.52
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CN(C2=CC=C(F)C(Cl)=C2)N=N1	REAL300019187266	1	42	-1.0	-45.42	358.19	7.82	-37.60
CC1=CC=CC=C1N1C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])N=N1	REAL300019187267	0	46	0.0	-49.41	365.64	10.79	-38.62
CC1=CC=CC=C1N1C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])N=N1	REAL300019187267	1	46	0.0	-45.61	359.29	10.50	-35.11
CC1=CC=CC=C1N1C=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])N=N1	REAL300019187267	1	45	-1.0	-48.17	351.37	7.95	-40.22
CCSC1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187268	0	44	0.0	-44.98	353.22	11.97	-33.01
CCSC1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187268	1	44	0.0	-43.12	344.67	11.52	-31.60
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN=NN1C1=CC=CC=C1	REAL300019187269	0	43	0.0	-44.63	329.33	8.98	-35.65
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN=NN1C1=CC=CC=C1	REAL300019187269	1	43	0.0	-46.28	342.75	9.76	-36.52
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC2=CC=NC(Cl)=C2S1	REAL300019187270	0	39	0.0	-48.63	333.06	9.89	-38.74
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC2=CC=NC(Cl)=C2S1	REAL300019187270	1	39	0.0	-51.58	339.23	10.24	-41.34
CN1N=CC(I)=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187271	0	36	-1.0	-44.05	312.27	6.09	-37.96
CN1N=CC(I)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187271	1	37	0.0	-43.52	315.44	8.56	-34.96
CN1N=CC(I)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187271	1	37	0.0	-28.02	304.41	8.16	-19.86
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1C2CC3CC(C2)CC1C3	REAL300019187272	0	51	0.0	-35.46	334.48	11.44	-24.02
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1C2CC3CC(C2)CC1C3	REAL300019187272	1	51	0.0	-45.16	346.40	11.95	-33.21
COCCC(C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])NC(=O)OC(C)(C)C	REAL300019187273	0	57	0.0	-48.97	420.27	8.45	-40.52
COCCC(C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])NC(=O)OC(C)(C)C	REAL300019187273	1	57	0.0	-47.60	418.09	7.45	-40.15
CC(C)OC(C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])C1=CC=CC=C1	REAL300019187274	0	50	0.0	-46.31	379.02	11.52	-34.79
CC(C)OC(C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])C1=CC=CC=C1	REAL300019187274	1	50	0.0	-43.68	371.90	11.56	-32.12
CC(C)N(C)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=N1	REAL300019187275	0	50	0.0	-45.93	376.04	11.31	-34.62
CC(C)N(C)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=N1	REAL300019187275	1	50	0.0	-45.33	369.74	10.98	-34.35
COCCN(C)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=N1	REAL300019187276	0	51	0.0	-46.06	391.48	9.96	-36.10
COCCN(C)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=N1	REAL300019187276	1	51	0.0	-47.16	384.90	9.63	-37.53
CC(C)(C)OC(=O)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187277	0	49	0.0	-48.43	393.28	12.07	-36.36
CC(C)(C)OC(=O)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187277	1	49	0.0	-47.37	385.93	11.64	-35.73
CN1N=C2CCCCC2=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187278	0	47	0.0	-45.07	353.33	9.99	-35.08
CN1N=C2CCCCC2=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187278	1	47	0.0	-32.15	341.36	9.51	-22.64
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(Br)=C(Cl)S1	REAL300019187279	0	33	-1.0	-42.05	317.14	8.05	-34.00
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Br)=C(Cl)S1	REAL300019187279	1	34	0.0	-44.88	312.27	10.02	-34.86
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Br)=C(Cl)S1	REAL300019187279	1	34	0.0	-45.66	318.49	10.37	-35.29
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(Cl)N(CC2=CC=CC=C2)N=C1	REAL300019187280	0	47	0.0	-42.55	385.08	11.70	-30.85
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(Cl)N(CC2=CC=CC=C2)N=C1	REAL300019187280	1	47	0.0	-43.05	383.78	11.80	-31.25
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=C(Cl)N(CC2=CC=CC=C2)N=C1	REAL300019187280	1	46	-1.0	-46.24	381.99	9.48	-36.76
CN(C)CC1=CN=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187281	0	44	0.0	-40.55	354.36	6.86	-33.69
CN(C)CC1=CN=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187281	1	44	0.0	-41.75	345.91	6.46	-35.29
CN(C)CC1=CN=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187281	1	43	-1.0	-44.22	351.60	4.60	-39.62
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(C(F)(F)F)SC=C1	REAL300019187282	0	37	0.0	-42.94	307.17	9.96	-32.98
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(C(F)(F)F)SC=C1	REAL300019187282	1	37	0.0	-44.37	314.79	10.28	-34.09
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=C(C(F)(F)F)SC=C1	REAL300019187282	1	36	-1.0	-48.87	315.46	8.28	-40.59
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC2=C1NCCC2	REAL300019187283	0	46	0.0	-41.44	337.69	9.92	-31.52
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC2=C1NCCC2	REAL300019187283	1	46	0.0	-39.89	340.58	11.05	-28.84
CN1C=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])C(I)=N1	REAL300019187284	0	36	-1.0	-49.83	320.22	6.55	-43.28
CN1C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(I)=N1	REAL300019187284	1	37	0.0	-45.87	322.17	8.85	-37.02
CN1C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(I)=N1	REAL300019187284	1	37	0.0	-29.54	305.78	8.10	-21.44
CC(=CC1=CC=CC([N+](=O)[O-])=C1)C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187285	0	46	0.0	-52.37	365.21	12.45	-39.92
CC(=CC1=CC=CC([N+](=O)[O-])=C1)C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187285	1	46	0.0	-51.21	357.61	12.10	-39.11
CN1C=C(C2=CSC(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=N2)C=N1	REAL300019187286	0	43	0.0	-45.97	360.81	8.71	-37.26
CN1C=C(C2=CSC(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=N2)C=N1	REAL300019187286	1	43	0.0	-48.00	352.58	8.22	-39.78
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1CCC2(CC1)OCCO2	REAL300019187287	0	49	0.0	-37.61	345.33	8.59	-29.02
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1CCC2(CC1)OCCO2	REAL300019187287	1	49	0.0	-47.76	358.07	9.34	-38.42
COC1=CC=C2N=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])SC2=C1	REAL300019187288	0	43	0.0	-42.77	354.63	9.01	-33.76
COC1=CC=C2N=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])SC2=C1	REAL300019187288	1	43	0.0	-43.15	346.13	8.50	-34.65
COC(=O)COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300019187289	0	49	0.0	-64.58	403.42	12.19	-52.39
COC(=O)COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300019187289	1	49	0.0	-65.72	394.93	11.74	-53.98
CCC1=CC=CC(Cl)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187290	0	43	0.0	-38.80	335.33	11.68	-27.12
CCC1=CC=CC(Cl)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187290	1	43	0.0	-27.36	322.30	11.17	-16.19
CN1C(=O)SC2=CC(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CC=C21	REAL300019187291	0	43	0.0	-53.34	353.23	10.19	-43.15
CN1C(=O)SC2=CC(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CC=C21	REAL300019187291	1	43	0.0	-54.95	344.66	9.72	-45.23
COC(=O)C1C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C1(F)F	REAL300019187292	0	40	0.0	-52.86	324.94	9.31	-43.55
COC(=O)C1C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C1(F)F	REAL300019187292	1	40	0.0	-53.62	318.56	8.94	-44.68
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=CC(F)=C2F)O1	REAL300019187293	0	44	0.0	-48.38	361.27	11.89	-36.49
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=CC(F)=C2F)O1	REAL300019187293	1	44	0.0	-47.52	366.21	12.18	-35.34
CCN(C)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=N1	REAL300019187294	0	47	0.0	-44.96	360.11	10.78	-34.18
CCN(C)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=N1	REAL300019187294	1	47	0.0	-45.58	353.53	10.46	-35.12
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OCC2CC2)C=C1	REAL300019187295	0	48	0.0	-45.12	366.09	11.47	-33.65
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OCC2CC2)C=C1	REAL300019187295	1	48	0.0	-44.88	374.56	11.92	-32.96
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C([O-])C=CC(Cl)=C1F	REAL300019187296	0	37	-1.0	-49.43	308.41	8.12	-41.31
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C([O-])C=CC(Cl)=C1F	REAL300019187296	1	37	-1.0	-44.32	315.74	8.74	-35.58
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(O)C=CC(Cl)=C1F	REAL300019187296	1	38	0.0	-43.77	318.44	7.71	-36.06
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(O)C=CC(Cl)=C1F	REAL300019187296	1	38	0.0	-43.15	311.67	7.65	-35.50
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=NNC=C1C1=CC=CC=C1	REAL300019187297	0	44	0.0	-31.46	338.58	9.82	-21.64
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=NNC=C1C1=CC=CC=C1	REAL300019187297	1	44	0.0	-41.01	351.23	10.13	-30.88
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(C2=CC=CC=C2)C=NN1	REAL300019187297	1	44	0.0	-33.36	338.61	9.85	-23.51
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(C2=CC=CC=C2)C=NN1	REAL300019187297	1	44	0.0	-44.49	351.00	10.09	-34.40
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC2=CC=C(F)C=C2N1	REAL300019187298	0	41	0.0	-47.88	323.40	9.71	-38.17
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC2=CC=C(F)C=C2N1	REAL300019187298	1	41	0.0	-48.62	331.00	10.17	-38.45
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(Br)C(Cl)=C1	REAL300019187299	0	37	0.0	-48.15	319.14	10.73	-37.42
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(Br)C(Cl)=C1	REAL300019187299	1	37	0.0	-47.25	327.67	11.19	-36.06
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=C(Br)C(Cl)=C1	REAL300019187299	1	36	-1.0	-44.66	325.37	8.86	-35.80
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN=C(C2OCCO2)S1	REAL300019187300	0	42	0.0	-46.25	338.84	6.61	-39.64
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN=C(C2OCCO2)S1	REAL300019187300	1	42	0.0	-47.57	346.43	7.03	-40.54
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CN=C(C2OCCO2)S1	REAL300019187300	1	41	-1.0	-47.56	343.90	4.78	-42.78
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=NC2=CC=C(F)C=C2S1	REAL300019187301	0	39	0.0	-43.25	322.34	9.22	-34.03
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=NC2=CC=C(F)C=C2S1	REAL300019187301	1	39	0.0	-42.40	331.03	9.73	-32.67
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=C(F)C(Cl)=C1Cl	REAL300019187302	0	36	-1.0	-42.86	315.74	8.37	-34.49
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(F)C(Cl)=C1Cl	REAL300019187302	1	37	0.0	-30.01	313.45	10.50	-19.51
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(F)C(Cl)=C1Cl	REAL300019187302	1	37	0.0	-47.39	319.31	10.86	-36.53
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CSC(Cl)=C1Cl	REAL300019187303	0	33	-1.0	-42.76	302.54	7.45	-35.31
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CSC(Cl)=C1Cl	REAL300019187303	1	34	0.0	-44.00	306.18	9.74	-34.26
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CSC(Cl)=C1Cl	REAL300019187303	1	34	0.0	-32.87	288.59	9.33	-23.54
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(SC2=CC=CC=N2)O1	REAL300019187304	0	44	0.0	-42.88	362.37	10.97	-31.91
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(SC2=CC=CC=N2)O1	REAL300019187304	1	44	0.0	-45.46	368.26	11.33	-34.13
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CCC1=CC=C(F)C=C1Cl	REAL300019187305	0	40	0.0	-50.73	326.92	11.01	-39.72
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CCC1=CC=C(F)C=C1Cl	REAL300019187305	1	40	0.0	-48.72	332.50	11.37	-37.35
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OC2=CC=CC(F)=C2)C=C1	REAL300019187306	0	48	0.0	-48.03	378.45	12.58	-35.45
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OC2=CC=CC(F)=C2)C=C1	REAL300019187306	1	48	0.0	-48.11	385.19	12.98	-35.13
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(OCC2=CC=CN=C2)=C1	REAL300019187307	0	54	0.0	-44.00	417.83	11.04	-32.96
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(OCC2=CC=CN=C2)=C1	REAL300019187307	1	54	0.0	-47.26	418.74	10.58	-36.68
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CN=C(C(F)(F)F)S1	REAL300019187308	0	35	-1.0	-42.49	313.52	6.02	-36.47
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN=C(C(F)(F)F)S1	REAL300019187308	1	36	0.0	-48.28	310.75	8.13	-40.15
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN=C(C(F)(F)F)S1	REAL300019187308	1	36	0.0	-49.14	317.06	8.48	-40.66
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=NC2=CC=C(Br)C=C2S1	REAL300019187309	0	39	0.0	-42.91	337.23	9.75	-33.16
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=NC2=CC=C(Br)C=C2S1	REAL300019187309	1	39	0.0	-41.89	345.91	10.26	-31.63
COC1=C([N+](=O)[O-])C=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1[O-]	REAL300019187310	0	43	-1.0	-63.62	348.39	9.29	-54.33
COC1=C([N+](=O)[O-])C=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1[O-]	REAL300019187310	1	43	-1.0	-59.61	347.59	9.07	-50.54
COC1=C([N+](=O)[O-])C=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1O	REAL300019187310	1	44	0.0	-38.82	335.45	8.77	-30.05
COC1=C([N+](=O)[O-])C=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1O	REAL300019187310	1	44	0.0	-58.76	350.61	8.21	-50.55
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=NC=C(C2OCCO2)S1	REAL300019187311	0	41	-1.0	-45.84	342.39	4.65	-41.19
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=NC=C(C2OCCO2)S1	REAL300019187311	1	42	0.0	-43.40	337.99	6.53	-36.87
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=NC=C(C2OCCO2)S1	REAL300019187311	1	42	0.0	-42.23	346.21	6.99	-35.24
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CNN=C1C1=CC=C(C(F)(F)F)C=C1	REAL300019187312	0	47	0.0	-50.30	375.62	10.75	-39.55
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CNN=C1C1=CC=C(C(F)(F)F)C=C1	REAL300019187312	1	47	0.0	-50.84	387.68	11.04	-39.80
CN1N=C(Br)C=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187313	0	36	-1.0	-43.07	313.25	5.91	-37.16
CN1N=C(Br)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187313	1	37	0.0	-48.05	314.87	8.19	-39.86
CN1N=C(Br)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187313	1	37	0.0	-47.39	300.19	7.49	-39.90
CCOC1=C(Cl)C=CC=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187314	0	44	0.0	-40.11	352.04	11.15	-28.96
CCOC1=C(Cl)C=CC=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187314	1	44	0.0	-42.54	352.14	10.61	-31.93
CCCCCCCCCC(C)CC[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187315	0	63	0.0	-45.06	461.25	15.28	-29.78
CCCCCCCCCC(C)CC[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187315	1	63	0.0	-45.70	454.74	14.91	-30.79
CCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1F	REAL300019187316	0	44	0.0	-47.82	349.12	10.41	-37.41
CCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1F	REAL300019187316	1	44	0.0	-49.49	340.58	9.96	-39.53
N#CCCN1C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=NC=C2)=N1	REAL300019187317	0	50	0.0	-46.26	389.67	10.36	-35.90
N#CCCN1C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=NC=C2)=N1	REAL300019187317	1	50	0.0	-56.57	409.57	10.96	-45.61
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=NN1C1=CC=CC=C1	REAL300019187318	0	44	0.0	-34.66	337.69	10.66	-24.00
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=NN1C1=CC=CC=C1	REAL300019187318	1	44	0.0	-43.72	347.71	10.98	-32.74
CC(C)(C)C1=CN=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187319	0	45	0.0	-39.54	357.73	10.03	-29.51
CC(C)(C)C1=CN=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187319	1	45	0.0	-40.80	350.26	9.45	-31.35
CC(C)(C)C1=CN=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187319	1	44	-1.0	-44.21	356.25	7.61	-36.60
CC1=NN(C)C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=C1Br	REAL300019187320	0	39	-1.0	-46.29	326.51	6.27	-40.02
CC1=NN(C)C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1Br	REAL300019187320	1	40	0.0	-43.79	329.99	8.64	-35.15
CC1=NN(C)C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1Br	REAL300019187320	1	40	0.0	-42.18	322.13	8.24	-33.94
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1(C2=CC=CC=C2)CCOC1	REAL300019187321	0	48	0.0	-31.79	338.01	10.20	-21.59
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1(C2=CC=CC=C2)CCOC1	REAL300019187321	1	48	0.0	-31.03	336.11	9.96	-21.07
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OCCCCl)C=C1	REAL300019187322	0	47	0.0	-47.08	373.03	11.31	-35.77
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OCCCCl)C=C1	REAL300019187322	1	47	0.0	-46.56	381.54	11.76	-34.80
CC(C)(C)OC(=O)N(CC[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])C(C)(C)C	REAL300019187323	0	59	0.0	-45.99	425.45	11.37	-34.62
CC(C)(C)OC(=O)N(CC[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])C(C)(C)C	REAL300019187323	1	59	0.0	-50.26	419.09	10.98	-39.28
CC(C)C(CNC(=O)OC(C)(C)C)C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187324	0	59	0.0	-50.46	426.84	9.50	-40.96
CC(C)C(CNC(=O)OC(C)(C)C)C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187324	1	59	0.0	-42.01	412.31	10.01	-32.00
CN1C=C(C2=CC=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C2)C=N1	REAL300019187325	0	47	0.0	-48.66	370.05	11.34	-37.32
CN1C=C(C2=CC=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C2)C=N1	REAL300019187325	1	47	0.0	-48.93	363.12	10.97	-37.96
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(F)C=CC=C1Br	REAL300019187326	0	37	0.0	-38.80	304.05	10.12	-28.68
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(F)C=CC=C1Br	REAL300019187326	1	37	0.0	-38.64	311.91	10.52	-28.12
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=C(F)C=CC=C1Br	REAL300019187326	1	36	-1.0	-52.18	301.46	7.83	-44.35
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(Br)C=C1C(F)(F)F	REAL300019187327	0	40	0.0	-44.41	333.51	11.25	-33.16
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(Br)C=C1C(F)(F)F	REAL300019187327	1	40	0.0	-34.64	336.39	11.49	-23.15
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=C(Br)C=C1C(F)(F)F	REAL300019187327	1	39	-1.0	-43.48	334.15	9.90	-33.58
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(Cl)C=C1N1C=NC=N1	REAL300019187328	0	43	0.0	-33.41	335.94	13.32	-20.09
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(Cl)C=C1N1C=NC=N1	REAL300019187328	1	43	0.0	-37.74	335.23	12.47	-25.27
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC(C1=CC=CC=C1)C1=CC=CC=C1	REAL300019187329	0	50	0.0	-46.66	375.27	13.67	-32.99
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC(C1=CC=CC=C1)C1=CC=CC=C1	REAL300019187329	1	50	0.0	-42.59	373.59	13.58	-29.01
CCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187330	0	48	0.0	-48.42	370.23	10.13	-38.29
CCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187330	1	48	0.0	-47.38	363.62	9.79	-37.59
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(N2C=CC=N2)C=C1	REAL300019187331	0	44	0.0	-50.73	341.71	10.86	-39.87
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(N2C=CC=N2)C=C1	REAL300019187331	1	44	0.0	-49.36	349.89	11.32	-38.04
CC(C)(C)OC(=O)N1CCCC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C1	REAL300019187332	0	57	0.0	-45.59	411.71	10.83	-34.76
CC(C)(C)OC(=O)N1CCCC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C1	REAL300019187332	1	57	0.0	-33.20	402.22	10.35	-22.85
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCC1=CC=CC=C1	REAL300019187333	0	55	0.0	-49.90	432.03	13.28	-36.62
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCC1=CC=CC=C1	REAL300019187333	1	55	0.0	-49.14	423.49	12.84	-36.30
CC(C)(C)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187334	0	49	0.0	-42.85	366.13	12.37	-30.48
CC(C)(C)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187334	1	49	0.0	-42.50	359.17	11.98	-30.52
COC1=CC(OC)=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(OC)=C1	REAL300019187335	0	49	0.0	-39.33	373.29	8.26	-31.07
COC1=CC(OC)=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(OC)=C1	REAL300019187335	1	49	0.0	-40.06	366.29	7.95	-32.11
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OC(F)F)C=C1OC(F)F	REAL300019187336	0	45	0.0	-46.67	361.71	8.92	-37.75
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OC(F)F)C=C1OC(F)F	REAL300019187336	1	45	0.0	-55.80	362.46	9.17	-46.63
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OCC1=CC=C(F)C=C1	REAL300019187337	0	55	0.0	-51.11	436.56	13.25	-37.86
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OCC1=CC=C(F)C=C1	REAL300019187337	1	55	0.0	-49.82	429.91	12.91	-36.91
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC(F)F	REAL300019187338	0	45	0.0	-48.83	358.14	9.49	-39.34
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC(F)F	REAL300019187338	1	45	0.0	-48.71	351.52	9.15	-39.56
CCOC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(Br)=C1OC	REAL300019187339	0	48	0.0	-49.70	396.47	10.99	-38.71
CCOC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(Br)=C1OC	REAL300019187339	1	48	0.0	-47.75	387.90	10.54	-37.21
CCOC1=CC(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(Br)=C1OC	REAL300019187339	1	47	-1.0	-46.22	394.11	8.67	-37.55
CCCOC1=CC=C(Br)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187340	0	47	0.0	-40.82	378.50	11.99	-28.83
CCCOC1=CC=C(Br)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187340	1	47	0.0	-40.94	377.34	11.42	-29.52
CCCOC1=CC=C(Br)C=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187340	1	46	-1.0	-46.59	376.53	9.60	-36.99
CCOC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC	REAL300019187341	0	48	0.0	-47.66	372.13	10.24	-37.42
CCOC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC	REAL300019187341	1	48	0.0	-47.75	363.60	9.78	-37.97
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1OCC1=CC=CC=C1	REAL300019187342	0	51	0.0	-42.45	394.60	13.07	-29.38
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1OCC1=CC=CC=C1	REAL300019187342	1	51	0.0	-40.29	395.45	13.62	-26.67
CCCCCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187343	0	53	0.0	-44.67	407.39	12.70	-31.97
CCCCCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187343	1	53	0.0	-44.93	399.21	12.24	-32.69
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Br	REAL300019187344	0	41	0.0	-48.76	341.45	10.07	-38.69
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Br	REAL300019187344	1	41	0.0	-47.74	332.92	9.62	-38.12
COC1=CC=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Br	REAL300019187344	1	40	-1.0	-44.75	339.15	7.75	-37.00
CC(C)OC1=CC=CC=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187345	0	47	0.0	-38.82	353.83	11.23	-27.59
CC(C)OC1=CC=CC=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187345	1	47	0.0	-40.42	353.07	10.69	-29.73
CCCCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187346	0	54	0.0	-48.26	413.23	11.71	-36.55
CCCCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187346	1	54	0.0	-47.23	406.61	11.37	-35.86
C=CCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187347	0	49	0.0	-48.83	383.14	10.71	-38.12
C=CCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187347	1	49	0.0	-47.74	376.52	10.37	-37.37
CCCCCCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187348	0	60	0.0	-48.07	456.23	13.27	-34.80
CCCCCCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187348	1	60	0.0	-47.00	449.61	12.93	-34.07
CN(CCC#N)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187349	0	49	0.0	-49.05	385.44	11.97	-37.08
CN(CCC#N)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187349	1	49	0.0	-48.88	376.93	11.51	-37.37
CCCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187350	0	47	0.0	-44.71	364.39	11.14	-33.57
CCCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187350	1	47	0.0	-44.81	355.87	10.69	-34.12
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(OC(F)F)C=CC2=CC=CC=C21	REAL300019187351	0	47	0.0	-32.12	355.50	11.57	-20.55
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(OC(F)F)C=CC2=CC=CC=C21	REAL300019187351	1	47	0.0	-41.17	367.71	12.01	-29.16
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC(C)C	REAL300019187352	0	51	0.0	-48.16	388.29	10.78	-37.38
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC(C)C	REAL300019187352	1	51	0.0	-47.20	382.04	10.45	-36.75
CN(C)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C(F)(F)F)=C1	REAL300019187353	0	48	0.0	-45.33	369.76	11.30	-34.03
CN(C)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C(F)(F)F)=C1	REAL300019187353	1	48	0.0	-42.34	363.67	11.03	-31.31
CC(C)C(C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])C1=CC=CC=C1	REAL300019187354	0	49	0.0	-44.16	365.18	12.45	-31.71
CC(C)C(C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])C1=CC=CC=C1	REAL300019187354	1	49	0.0	-29.52	348.08	11.59	-17.93
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=NN1C1=CC=C(F)C=C1	REAL300019187355	0	44	0.0	-43.25	341.42	10.28	-32.97
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=NN1C1=CC=C(F)C=C1	REAL300019187355	1	44	0.0	-31.11	329.25	9.90	-21.21
CC1=CC=CC=C1N1N=CC=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187356	0	47	0.0	-43.45	365.64	11.94	-31.51
CC1=CC=CC=C1N1N=CC=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187356	1	47	0.0	-30.54	350.95	11.13	-19.41
COC(=O)C1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187357	0	43	0.0	-46.93	344.44	10.68	-36.25
COC(=O)C1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187357	1	43	0.0	-47.56	337.80	10.32	-37.24
COC(=O)C1=CC=C(Cl)C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187358	0	43	0.0	-42.98	358.05	11.20	-31.78
COC(=O)C1=CC=C(Cl)C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187358	1	43	0.0	-35.17	346.13	10.62	-24.55
COC1=CC=CC=C1N1N=CC=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187359	0	48	0.0	-44.58	377.95	10.51	-34.07
COC1=CC=CC=C1N1N=CC=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187359	1	48	0.0	-32.41	361.86	9.68	-22.73
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Cl)=CC=C1OCC1CC1	REAL300019187360	0	48	0.0	-41.22	382.96	12.11	-29.11
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Cl)=CC=C1OCC1CC1	REAL300019187360	1	48	0.0	-47.01	383.69	12.34	-34.67
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1CCC(C2=CC=CC=C2)CC1	REAL300019187361	0	53	0.0	-36.08	367.39	12.84	-23.24
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1CCC(C2=CC=CC=C2)CC1	REAL300019187361	1	53	0.0	-47.23	385.46	13.56	-33.67
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC(CC1=CC=CC=C1)CC1=CC=CC=C1	REAL300019187362	0	56	0.0	-34.46	416.47	15.34	-19.12
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC(CC1=CC=CC=C1)CC1=CC=CC=C1	REAL300019187362	1	56	0.0	-46.96	406.18	14.91	-32.05
C[C@H](C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])NC(=O)OC(C)(C)C	REAL300019187363	0	50	0.0	-46.01	377.14	8.19	-37.82
C[C@H](C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])NC(=O)OC(C)(C)C	REAL300019187363	1	50	0.0	-33.95	363.39	8.49	-25.46
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(OC)=C1O	REAL300019187364	0	46	0.0	-50.20	359.39	7.06	-43.14
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(OC)=C1O	REAL300019187364	1	46	0.0	-49.44	352.49	6.68	-42.76
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1C#N	REAL300019187365	0	42	0.0	-55.67	339.32	9.72	-45.95
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1C#N	REAL300019187365	1	42	0.0	-54.76	332.70	9.38	-45.38
COC(=O)C1=C(C)C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])N1	REAL300019187366	0	44	0.0	-50.72	353.40	9.11	-41.61
COC(=O)C1=C(C)C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])N1	REAL300019187366	1	44	0.0	-49.32	344.04	8.71	-40.61
CCC1=CC(OC)=CC=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187367	0	47	0.0	-51.10	348.59	10.42	-40.68
CCC1=CC(OC)=CC=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187367	1	47	0.0	-42.89	347.51	10.29	-32.60
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=C(F)C=CC(Br)=C1F	REAL300019187368	0	36	-1.0	-47.76	315.44	8.22	-39.54
CC(C)(C)OC(=O)NC1=NC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187369	0	50	0.0	-49.66	400.62	9.14	-40.52
CC(C)(C)OC(=O)NC1=NC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187369	1	50	0.0	-50.11	393.47	8.76	-41.35
CC(=CC1=CC=CC=C1C(F)(F)F)C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187370	0	47	0.0	-42.61	371.76	12.67	-29.94
CC(=CC1=CC=CC=C1C(F)(F)F)C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187370	1	47	0.0	-49.20	363.80	12.26	-36.94
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1	REAL300019187371	0	50	0.0	-52.61	379.82	13.36	-39.25
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1	REAL300019187371	1	50	0.0	-56.01	394.46	14.18	-41.83
COC(=O)C1=C(C)N(C)C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187372	0	47	0.0	-48.67	370.77	10.67	-38.00
COC(=O)C1=C(C)N(C)C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187372	1	47	0.0	-33.68	360.59	10.16	-23.52
CCC1=C(C(=O)OC)C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])O1	REAL300019187373	0	46	0.0	-47.87	368.66	10.47	-37.40
CCC1=C(C(=O)OC)C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])O1	REAL300019187373	1	46	0.0	-46.83	363.77	10.18	-36.65
CN1C=C(C2=CC=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])S2)C=N1	REAL300019187374	0	44	0.0	-47.32	366.04	10.84	-36.48
CN1C=C(C2=CC=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])S2)C=N1	REAL300019187374	1	44	0.0	-46.42	358.40	10.39	-36.03
CN(C)C1=NC(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=C(Cl)N1C1=CC=CC=C1	REAL300019187375	0	51	-1.0	-55.60	408.87	10.52	-45.08
CN(C)C1=NC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(Cl)N1C1=CC=CC=C1	REAL300019187375	1	52	0.0	-39.11	423.07	12.84	-26.27
CN(C)C1=NC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(Cl)N1C1=CC=CC=C1	REAL300019187375	1	52	0.0	-39.07	416.28	12.90	-26.17
CC1=NN(C2=CC=CC=N2)C(C)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187376	0	49	0.0	-45.86	379.86	11.82	-34.04
CC1=NN(C2=CC=CC=N2)C(C)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187376	1	49	0.0	-45.52	371.80	11.42	-34.10
COCCCN1N=CC=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187377	0	47	0.0	-45.13	364.85	8.44	-36.69
COCCCN1N=CC=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187377	1	47	0.0	-36.88	359.34	8.05	-28.83
CC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=NN2C)=C1	REAL300019187378	0	50	0.0	-39.73	367.44	10.78	-28.95
CC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=NN2C)=C1	REAL300019187378	1	50	0.0	-36.78	372.91	11.21	-25.57
CC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CN(C)N=C2)=C1	REAL300019187379	0	50	0.0	-45.65	388.76	11.88	-33.77
CC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CN(C)N=C2)=C1	REAL300019187379	1	50	0.0	-39.27	377.75	11.59	-27.68
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1	REAL300019187380	0	47	0.0	-46.37	373.97	13.59	-32.78
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=C(Cl)C=C2)C=C1	REAL300019187380	1	47	0.0	-46.96	380.22	13.95	-33.01
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN=C(C2=CC=C(Cl)C=C2)S1	REAL300019187381	0	43	0.0	-45.17	366.46	11.28	-33.89
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN=C(C2=CC=C(Cl)C=C2)S1	REAL300019187381	1	43	0.0	-45.80	373.36	11.65	-34.15
COC(=O)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(Br)=C1	REAL300019187382	0	43	0.0	-30.16	354.11	11.00	-19.16
COC(=O)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(Br)=C1	REAL300019187382	1	43	0.0	-31.79	350.44	10.71	-21.08
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=C(F)C=CC=C1OC(F)(F)F	REAL300019187383	0	40	-1.0	-48.01	336.03	7.62	-40.39
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(F)C=CC=C1OC(F)(F)F	REAL300019187383	1	41	0.0	-39.96	330.45	9.80	-30.16
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(F)C=CC=C1OC(F)(F)F	REAL300019187383	1	41	0.0	-39.96	338.84	10.14	-29.82
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(I)=C1	REAL300019187384	0	37	0.0	-44.08	310.77	10.76	-33.32
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(I)=C1	REAL300019187384	1	37	0.0	-43.96	317.41	11.11	-32.85
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=CC(I)=C1	REAL300019187384	1	36	-1.0	-45.57	317.02	8.88	-36.69
COC1=CC=CC(OC)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187385	0	45	0.0	-38.35	344.46	8.96	-29.39
COC1=CC=CC(OC)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187385	1	45	0.0	-38.76	336.75	8.64	-30.12
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(Br)=C1	REAL300019187386	0	41	0.0	-28.30	328.82	9.65	-18.65
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(Br)=C1	REAL300019187386	1	41	0.0	-29.63	325.19	9.35	-20.28
CC1=NN(C2=CC=CC=N2)C(Cl)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187387	0	46	0.0	-42.99	378.40	11.54	-31.45
CC1=NN(C2=CC=CC=N2)C(Cl)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187387	1	46	0.0	-44.03	370.12	11.10	-32.93
CC1=NN(C2=CC=CC=N2)C(Cl)=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187387	1	45	-1.0	-52.77	377.12	9.28	-43.49
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC=CC1=CC=C(F)C(F)=C1	REAL300019187388	0	41	0.0	-54.56	329.69	11.20	-43.36
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC=CC1=CC=C(F)C(F)=C1	REAL300019187388	1	41	0.0	-52.59	336.82	11.63	-40.96
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C2C(=C1)CCN2CC1=CC=CC=C1	REAL300019187389	0	56	0.0	-45.61	420.11	13.16	-32.45
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C2C(=C1)CCN2CC1=CC=CC=C1	REAL300019187389	1	56	0.0	-45.83	428.60	13.62	-32.21
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CSC=C1Br	REAL300019187390	0	34	0.0	-41.08	293.73	9.24	-31.84
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CSC=C1Br	REAL300019187390	1	34	0.0	-43.16	293.43	9.43	-33.73
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CSC=C1Br	REAL300019187390	1	33	-1.0	-44.26	289.56	6.95	-37.31
CCOC(=O)C1=C(C)NC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187391	0	47	0.0	-50.26	375.48	10.08	-40.18
CCOC(=O)C1=C(C)NC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187391	1	47	0.0	-49.62	367.00	9.60	-40.02
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN(C2=CC=C(C(F)(F)F)C=C2)N=C1	REAL300019187392	0	47	0.0	-51.28	382.04	11.87	-39.41
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN(C2=CC=C(C(F)(F)F)C=C2)N=C1	REAL300019187392	1	47	0.0	-50.41	388.99	12.27	-38.14
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=NC=C(I)S1	REAL300019187393	0	32	-1.0	-42.00	303.10	6.16	-35.84
CC1CN(C(=O)OC(C)(C)C)CCC1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187394	0	60	0.0	-53.35	427.55	11.23	-42.12
CC1CN(C(=O)OC(C)(C)C)CCC1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187394	1	60	0.0	-40.73	418.83	10.87	-29.86
CC(C)(C)OC(=O)NCC1(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])CC1	REAL300019187395	0	54	0.0	-46.69	400.79	9.48	-37.21
CC(C)(C)OC(=O)NCC1(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])CC1	REAL300019187395	1	54	0.0	-45.98	393.55	9.01	-36.97
CC1CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])CCN1C(=O)OC(C)(C)C	REAL300019187396	0	60	0.0	-53.24	429.18	11.55	-41.69
CC1CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])CCN1C(=O)OC(C)(C)C	REAL300019187396	1	60	0.0	-40.98	417.06	10.83	-30.15
COCCOCC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187397	0	51	0.0	-47.20	400.48	10.01	-37.19
COCCOCC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187397	1	51	0.0	-46.55	393.57	9.62	-36.93
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(OC)=C1OCC(F)F	REAL300019187398	0	52	0.0	-54.75	418.30	10.49	-44.26
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(OC)=C1OCC(F)F	REAL300019187398	1	52	0.0	-52.91	409.79	10.04	-42.87
CCCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCC	REAL300019187399	0	54	0.0	-47.28	415.49	11.96	-35.32
CCCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCC	REAL300019187399	1	54	0.0	-47.54	406.95	11.50	-36.04
CCOC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OCC1=CC=CC=C1	REAL300019187400	0	58	0.0	-48.83	453.89	14.21	-34.62
CCOC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OCC1=CC=CC=C1	REAL300019187400	1	58	0.0	-48.70	445.37	13.76	-34.94
CCN1C2=C(C=CC=C2)C2=C1C=CC(C[N@@H+]1CC3(CC3)C[C@H]1CC(=O)[O-])=C2	REAL300019187401	0	53	0.0	-48.20	413.94	14.85	-33.35
CCN1C2=C(C=CC=C2)C2=C1C=CC(C[N@H+]1CC3(CC3)C[C@H]1CC(=O)[O-])=C2	REAL300019187401	1	53	0.0	-46.06	404.67	14.39	-31.67
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Br)=C2OCOC2=C1	REAL300019187402	0	40	0.0	-48.64	330.40	8.95	-39.69
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Br)=C2OCOC2=C1	REAL300019187402	1	40	0.0	-49.55	338.89	9.40	-40.15
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(Br)=C2OCOC2=C1	REAL300019187402	1	39	-1.0	-45.62	336.59	7.07	-38.55
CCOC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OCC(C)C	REAL300019187403	0	57	0.0	-46.97	435.59	12.64	-34.33
CCOC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OCC(C)C	REAL300019187403	1	57	0.0	-47.23	427.06	12.18	-35.05
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Br)=CC=C1F	REAL300019187404	0	37	0.0	-42.46	311.51	10.36	-32.10
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Br)=CC=C1F	REAL300019187404	1	37	0.0	-42.71	317.19	10.74	-31.97
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(Br)=CC=C1F	REAL300019187404	1	36	-1.0	-46.22	316.88	8.47	-37.75
COC1=CC(Br)=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187405	0	45	0.0	-44.10	366.46	9.92	-34.18
COC1=CC(Br)=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187405	1	45	0.0	-32.58	356.78	9.37	-23.21
COC1=CC(Br)=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187405	1	44	-1.0	-47.69	366.87	7.65	-40.04
COC1=CC(OC)=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187406	0	45	0.0	-44.75	350.29	8.69	-36.06
COC1=CC(OC)=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187406	1	45	0.0	-44.15	342.05	8.25	-35.90
COC1=CC2=CC=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C2C=C1	REAL300019187407	0	47	0.0	-47.21	364.97	11.57	-35.64
COC1=CC2=CC=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C2C=C1	REAL300019187407	1	47	0.0	-47.31	358.41	11.20	-36.11
CCCCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCC	REAL300019187408	0	57	0.0	-47.35	436.99	12.74	-34.61
CCCCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCC	REAL300019187408	1	57	0.0	-47.54	428.45	12.28	-35.26
COC1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1OC(F)F	REAL300019187409	0	45	0.0	-44.85	358.71	9.83	-35.02
COC1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1OC(F)F	REAL300019187409	1	45	0.0	-37.02	343.81	9.55	-27.47
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1N1CCCC1	REAL300019187410	0	49	0.0	-30.98	345.21	10.08	-20.90
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1N1CCCC1	REAL300019187410	1	49	0.0	-38.58	358.21	10.91	-27.67
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCC(N)=O	REAL300019187411	0	49	0.0	-60.62	388.87	7.28	-53.34
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCC(N)=O	REAL300019187411	1	49	0.0	-59.56	380.33	6.83	-52.73
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(F)C=CC=C1N1CCCC1	REAL300019187412	0	49	0.0	-32.07	355.98	10.95	-21.12
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(F)C=CC=C1N1CCCC1	REAL300019187412	1	49	0.0	-36.59	364.09	10.41	-26.18
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(F)C(Br)=C1	REAL300019187413	0	37	0.0	-49.15	310.02	10.32	-38.83
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(F)C(Br)=C1	REAL300019187413	1	37	0.0	-47.93	318.54	10.78	-37.15
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=C(F)C(Br)=C1	REAL300019187413	1	36	-1.0	-45.20	316.24	8.45	-36.75
CC1=CC=C(COC2=CC=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C2)C=C1	REAL300019187414	0	54	0.0	-46.15	424.21	14.07	-32.08
CC1=CC=C(COC2=CC=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C2)C=C1	REAL300019187414	1	54	0.0	-46.45	415.69	13.63	-32.82
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(N2CCCCC2)C=C1	REAL300019187415	0	52	0.0	-43.66	376.25	10.95	-32.71
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(N2CCCCC2)C=C1	REAL300019187415	1	52	0.0	-43.76	382.55	11.29	-32.47
CN(C1=CC=CC=C1)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187416	0	52	0.0	-44.78	401.14	13.91	-30.87
CN(C1=CC=CC=C1)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187416	1	52	0.0	-45.96	394.46	13.52	-32.44
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(Cl)=C1OC	REAL300019187417	0	45	0.0	-49.89	368.33	9.85	-40.04
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(Cl)=C1OC	REAL300019187417	1	45	0.0	-49.50	361.67	9.50	-40.00
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(Br)=CC=C1OC(F)F	REAL300019187418	0	40	-1.0	-49.96	343.24	7.69	-42.27
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Br)=CC=C1OC(F)F	REAL300019187418	1	41	0.0	-43.61	343.75	9.95	-33.66
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Br)=CC=C1OC(F)F	REAL300019187418	1	41	0.0	-44.70	345.24	10.57	-34.13
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCC(C)C	REAL300019187419	0	54	0.0	-47.10	413.73	11.72	-35.38
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCC(C)C	REAL300019187419	1	54	0.0	-46.83	405.17	11.27	-35.56
CCOC1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1OC	REAL300019187420	0	48	0.0	-40.19	365.74	10.37	-29.82
CCOC1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1OC	REAL300019187420	1	48	0.0	-42.34	365.29	9.89	-32.45
CCCOC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC	REAL300019187421	0	51	0.0	-47.34	393.63	11.04	-36.30
CCCOC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC	REAL300019187421	1	51	0.0	-47.56	385.10	10.58	-36.98
CCOC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(Cl)=C1OC	REAL300019187422	0	48	0.0	-49.84	392.09	10.88	-38.96
CCOC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(Cl)=C1OC	REAL300019187422	1	48	0.0	-48.02	383.59	10.43	-37.59
C=CCOC1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187423	0	45	0.0	-43.25	347.29	10.48	-32.77
C=CCOC1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187423	1	45	0.0	-43.06	355.80	10.93	-32.13
COC1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1OC(C)C	REAL300019187424	0	51	0.0	-41.95	384.94	10.95	-31.00
COC1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1OC(C)C	REAL300019187424	1	51	0.0	-30.31	371.34	10.55	-19.76
CCOC1=C(Cl)C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187425	0	48	0.0	-48.85	390.17	10.81	-38.04
CCOC1=C(Cl)C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187425	1	48	0.0	-48.66	383.57	10.46	-38.20
CCNC(=O)COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187426	0	55	0.0	-59.55	430.38	9.45	-50.10
CCNC(=O)COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187426	1	55	0.0	-57.38	423.76	9.11	-48.27
CCCOC1=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=CC=C1OCC	REAL300019187427	0	54	0.0	-42.11	415.77	12.15	-29.96
CCCOC1=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=CC=C1OCC	REAL300019187427	1	54	0.0	-41.69	408.53	11.64	-30.05
CCCCOC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC	REAL300019187428	0	54	0.0	-47.46	415.13	11.82	-35.64
CCCCOC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC	REAL300019187428	1	54	0.0	-46.99	406.57	11.37	-35.62
CCCOC1=C(Cl)C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCC	REAL300019187429	0	54	0.0	-49.58	435.44	12.63	-36.95
CCCOC1=C(Cl)C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCC	REAL300019187429	1	54	0.0	-47.72	426.94	12.18	-35.54
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC(F)F	REAL300019187430	0	45	0.0	-45.36	360.04	9.61	-35.75
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC(F)F	REAL300019187430	1	45	0.0	-46.02	351.51	9.15	-36.87
CCOC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC(F)F	REAL300019187431	0	48	0.0	-49.37	381.89	10.52	-38.85
CCOC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC(F)F	REAL300019187431	1	48	0.0	-48.27	373.36	10.06	-38.21
CC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(C)=C1OC(F)F	REAL300019187432	0	47	0.0	-46.84	370.08	11.18	-35.66
CC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(C)=C1OC(F)F	REAL300019187432	1	47	0.0	-46.70	361.98	10.71	-35.99
CCOC1=CC2=C(C=C1C[N@@H+]1CC3(CC3)C[C@H]1CC(=O)[O-])OC(C)C2	REAL300019187433	0	52	0.0	-41.09	392.71	11.17	-29.92
CCOC1=CC2=C(C=C1C[N@H+]1CC3(CC3)C[C@H]1CC(=O)[O-])OC(C)C2	REAL300019187433	1	52	0.0	-41.16	391.38	10.59	-30.57
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC2=C1OCCO2	REAL300019187434	0	47	0.0	-48.62	363.31	9.03	-39.59
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC2=C1OCCO2	REAL300019187434	1	47	0.0	-48.78	356.70	8.69	-40.09
CCOC1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1OC(F)F	REAL300019187435	0	48	0.0	-44.55	379.81	10.68	-33.87
CCOC1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1OC(F)F	REAL300019187435	1	48	0.0	-43.96	373.25	10.18	-33.78
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1OCC(=O)N1CCCC1	REAL300019187436	0	55	0.0	-50.25	418.11	11.87	-38.38
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1OCC(=O)N1CCCC1	REAL300019187436	1	55	0.0	-44.31	418.50	12.29	-32.02
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(C2=CC=CC=N2)=NN1	REAL300019187437	0	43	0.0	-48.25	340.79	8.02	-40.23
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(C2=CC=CC=N2)=NN1	REAL300019187437	1	43	0.0	-48.02	348.20	8.33	-39.69
CN(C)C1=CC(Cl)=CC(Cl)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187438	0	45	0.0	-37.48	369.37	10.78	-26.70
CN(C)C1=CC(Cl)=CC(Cl)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187438	1	45	0.0	-27.92	360.50	10.43	-17.49
CN(C)C1=CC(Cl)=CC(Cl)=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187438	1	44	-1.0	-45.59	365.69	8.90	-36.69
COC(=O)C1=CC=C([N+](=O)[O-])C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187439	0	45	0.0	-46.58	362.00	11.30	-35.28
COC(=O)C1=CC=C([N+](=O)[O-])C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187439	1	45	0.0	-37.74	351.55	11.16	-26.58
COC(=O)C1=CC=C([N+](=O)[O-])C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187439	1	44	-1.0	-55.77	358.08	9.45	-46.32
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(O)=CC(C(F)(F)F)=C1	REAL300019187440	0	41	0.0	-48.93	339.37	8.15	-40.78
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(O)=CC(C(F)(F)F)=C1	REAL300019187440	1	41	0.0	-48.09	332.82	7.79	-40.30
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(O)=CC(C(F)(F)F)=C1	REAL300019187440	1	40	-1.0	-44.98	338.98	5.93	-39.05
CC(=CC1=CC=CC=C1OC(F)F)C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187441	0	48	0.0	-47.70	375.60	11.38	-36.32
CC(=CC1=CC=CC=C1OC(F)F)C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187441	1	48	0.0	-49.64	368.29	11.03	-38.61
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(C(F)(F)F)=CC=C1Br	REAL300019187442	0	40	0.0	-30.63	333.73	11.04	-19.59
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(C(F)(F)F)=CC=C1Br	REAL300019187442	1	40	0.0	-42.30	346.85	11.73	-30.57
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(C(F)(F)F)=CC=C1Br	REAL300019187442	1	39	-1.0	-44.40	346.14	9.35	-35.05
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(Cl)=CC(Cl)=C1[N+](=O)[O-]	REAL300019187443	0	38	-1.0	-52.08	352.13	9.67	-42.41
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Cl)=CC(Cl)=C1[N+](=O)[O-]	REAL300019187443	1	39	0.0	-46.36	343.53	11.63	-34.73
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Cl)=CC(Cl)=C1[N+](=O)[O-]	REAL300019187443	1	39	0.0	-48.04	349.91	12.02	-36.02
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CSC=C1C(F)(F)F	REAL300019187444	0	37	0.0	-42.42	305.36	9.74	-32.68
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CSC=C1C(F)(F)F	REAL300019187444	1	37	0.0	-43.70	311.77	10.05	-33.65
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(F)C=CC(C2OCCO2)=C1Cl	REAL300019187445	0	46	0.0	-32.62	363.23	9.58	-23.04
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(F)C=CC(C2OCCO2)=C1Cl	REAL300019187445	1	46	0.0	-40.10	373.55	10.00	-30.10
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=C(F)C=CC(C2OCCO2)=C1Cl	REAL300019187445	1	45	-1.0	-49.43	372.46	7.72	-41.71
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2CCCC2)C=C1	REAL300019187446	0	50	0.0	-42.71	367.60	12.88	-29.83
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2CCCC2)C=C1	REAL300019187446	1	50	0.0	-42.82	375.06	13.30	-29.52
CCOC(=O)C1=NOC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187447	0	42	0.0	-51.95	346.27	9.26	-42.69
CCOC(=O)C1=NOC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187447	1	42	0.0	-50.57	340.27	8.89	-41.68
CCOC(=O)C1=NOC(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187447	1	41	-1.0	-45.57	343.59	6.87	-38.70
CC(C)(C)OC(=O)N1CC2CC2(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C1	REAL300019187448	0	55	0.0	-48.28	406.81	10.93	-37.35
CC(C)(C)OC(=O)N1CC2CC2(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C1	REAL300019187448	1	55	0.0	-47.46	399.29	10.50	-36.96
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CCC1=CC=C([N+](=O)[O-])C=C1	REAL300019187449	0	42	0.0	-62.51	335.11	11.21	-51.30
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CCC1=CC=C([N+](=O)[O-])C=C1	REAL300019187449	1	42	0.0	-61.41	341.40	11.58	-49.83
CC(C)(C)OC(=O)N1CC(F)(F)CC1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187450	0	54	0.0	-45.79	401.07	10.13	-35.66
CC(C)(C)OC(=O)N1CC(F)(F)CC1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187450	1	54	0.0	-36.89	403.09	10.07	-26.82
COCC1=CC=CC=C1C=C(C)C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187451	0	51	0.0	-46.97	388.63	11.64	-35.33
COCC1=CC=CC=C1C=C(C)C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187451	1	51	0.0	-46.70	380.16	11.21	-35.49
CN1N=CC=C1C1=CC=CC=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187452	0	47	0.0	-44.67	359.33	10.69	-33.98
CN1N=CC=C1C1=CC=CC=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187452	1	47	0.0	-37.10	351.07	10.54	-26.56
CC(C)(C)OC(=O)NCC1(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])CCC1	REAL300019187453	0	57	0.0	-32.23	407.87	10.28	-21.95
CC(C)(C)OC(=O)NCC1(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])CCC1	REAL300019187453	1	57	0.0	-34.73	403.32	9.24	-25.49
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CON=C1CC1=CC=CC=C1	REAL300019187454	0	46	0.0	-35.64	354.64	11.57	-24.07
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CON=C1CC1=CC=CC=C1	REAL300019187454	1	46	0.0	-58.87	360.24	11.63	-47.24
CC(C)(C)OC(=O)N1CCC[C@@H]1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187455	0	54	0.0	-51.66	393.29	10.02	-41.64
CC(C)(C)OC(=O)N1CCC[C@@H]1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187455	1	54	0.0	-38.15	390.02	9.92	-28.23
COC(=O)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])N1C	REAL300019187456	0	44	0.0	-49.74	349.30	10.04	-39.70
COC(=O)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])N1C	REAL300019187456	1	44	0.0	-34.68	339.69	9.60	-25.08
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=NC2=C(F)C(F)=CC=C2C=C1	REAL300019187457	0	42	0.0	-48.85	338.96	10.42	-38.43
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=NC2=C(F)C(F)=CC=C2C=C1	REAL300019187457	1	42	0.0	-54.16	344.09	10.48	-43.68
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Cl)=C(F)C=C1[O-]	REAL300019187458	0	37	-1.0	-45.18	306.79	8.43	-36.75
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Cl)=C(F)C=C1[O-]	REAL300019187458	1	37	-1.0	-45.87	313.66	8.79	-37.08
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Cl)=C(F)C=C1O	REAL300019187458	1	38	0.0	-28.19	301.64	8.40	-19.79
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Cl)=C(F)C=C1O	REAL300019187458	1	38	0.0	-46.02	316.73	7.49	-38.53
CSCC1=CN=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187459	0	39	-1.0	-45.13	341.48	6.99	-38.14
CSCC1=CN=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187459	1	40	0.0	-42.08	343.94	9.33	-32.75
CSCC1=CN=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187459	1	40	0.0	-43.29	335.73	8.85	-34.44
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(Cl)C=CC=C1N1CCOCC1	REAL300019187460	0	50	0.0	-30.36	377.01	9.48	-20.88
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(Cl)C=CC=C1N1CCOCC1	REAL300019187460	1	50	0.0	-39.17	386.56	9.84	-29.33
CC1CN(C2=CC=CC=C2C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])CCO1	REAL300019187461	0	53	0.0	-42.45	397.96	10.63	-31.82
CC1CN(C2=CC=CC=C2C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])CCO1	REAL300019187461	1	53	0.0	-42.28	391.54	10.03	-32.25
CC(C)(C)OC(=O)NC(C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])CC(F)(F)F	REAL300019187462	0	53	0.0	-34.68	402.51	10.43	-24.25
CC(C)(C)OC(=O)NC(C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])CC(F)(F)F	REAL300019187462	1	53	0.0	-36.31	397.11	9.93	-26.38
CC1=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])SC2=C(Cl)C=CC=C12	REAL300019187463	0	43	0.0	-59.69	355.26	12.39	-47.30
CC1=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])SC2=C(Cl)C=CC=C12	REAL300019187463	1	43	0.0	-42.82	355.46	12.28	-30.54
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(I)S1	REAL300019187464	0	34	0.0	-43.39	303.40	10.02	-33.37
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(I)S1	REAL300019187464	1	34	0.0	-45.14	310.54	10.45	-34.69
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=C(I)S1	REAL300019187464	1	33	-1.0	-43.83	307.86	8.06	-35.77
CC(C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])C1=CC(F)=CC(F)=C1	REAL300019187465	0	43	0.0	-51.57	340.37	11.53	-40.04
CC(C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])C1=CC(F)=CC(F)=C1	REAL300019187465	1	43	0.0	-52.33	333.94	11.17	-41.16
COC1=CC=CC2=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=CC=C12	REAL300019187466	0	47	0.0	-54.64	355.08	11.41	-43.23
COC1=CC=CC2=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=CC=C12	REAL300019187466	1	47	0.0	-33.34	348.71	11.18	-22.16
CC(C)(C)OC(=O)NCC(C)(C)C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187467	0	56	0.0	-50.35	402.68	9.00	-41.35
CC(C)(C)OC(=O)NCC(C)(C)C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187467	1	56	0.0	-42.72	394.37	8.67	-34.05
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(F)=C1Br	REAL300019187468	0	37	0.0	-29.71	301.44	10.10	-19.61
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(F)=C1Br	REAL300019187468	1	37	0.0	-27.17	303.32	10.33	-16.84
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=CC(F)=C1Br	REAL300019187468	1	36	-1.0	-46.01	300.97	7.80	-38.21
COC1=CC2=CC=CC=C2C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187469	0	47	0.0	-41.91	359.87	11.94	-29.97
COC1=CC2=CC=CC=C2C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187469	1	47	0.0	-42.52	358.16	11.36	-31.16
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC2=CC=CC=C21	REAL300019187470	0	47	0.0	-46.06	365.93	11.72	-34.34
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC2=CC=CC=C21	REAL300019187470	1	47	0.0	-45.69	357.45	11.28	-34.41
COC(=O)CN1C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])N=N1	REAL300019187471	0	42	0.0	-60.16	344.39	7.65	-52.51
COC(=O)CN1C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])N=N1	REAL300019187471	1	42	0.0	-54.94	337.24	7.27	-47.67
COC(=O)CN1C=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])N=N1	REAL300019187471	1	41	-1.0	-61.90	341.44	5.27	-56.63
CC(C)(C)OC(=O)NC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187472	0	54	0.0	-47.20	413.17	10.32	-36.88
CC(C)(C)OC(=O)NC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187472	1	54	0.0	-47.46	404.34	9.88	-37.58
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC2=C1OCO2	REAL300019187473	0	44	0.0	-51.77	347.11	8.06	-43.71
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC2=C1OCO2	REAL300019187473	1	44	0.0	-50.70	338.59	7.61	-43.09
CCCOC1=C(Cl)C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187474	0	51	0.0	-48.75	411.67	11.61	-37.14
CCCOC1=C(Cl)C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187474	1	51	0.0	-49.22	405.02	11.26	-37.96
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(N2C=CN=C2)C=C1	REAL300019187475	0	44	0.0	-51.52	339.01	12.05	-39.47
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(N2C=CN=C2)C=C1	REAL300019187475	1	44	0.0	-51.85	347.49	12.49	-39.36
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Cl)=C2OCCOC2=C1	REAL300019187476	0	43	0.0	-47.31	343.52	9.36	-37.95
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Cl)=C2OCCOC2=C1	REAL300019187476	1	43	0.0	-47.79	350.09	9.71	-38.08
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OCC2=CC=C(Cl)C=C2)C=C1	REAL300019187477	0	51	0.0	-47.10	411.02	13.47	-33.63
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OCC2=CC=C(Cl)C=C2)C=C1	REAL300019187477	1	51	0.0	-46.59	419.54	13.91	-32.68
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OCC1=CC=CS1	REAL300019187478	0	52	0.0	-50.10	420.37	12.25	-37.85
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OCC1=CC=CS1	REAL300019187478	1	52	0.0	-49.00	413.76	11.91	-37.09
CCCCCCCCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187479	0	62	0.0	-44.62	471.88	15.04	-29.58
CCCCCCCCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187479	1	62	0.0	-44.67	463.37	14.59	-30.08
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C2C=CC=CC2=CC2=CC=CC=C21	REAL300019187480	0	49	0.0	-31.40	359.15	13.73	-17.67
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C2C=CC=CC2=CC2=CC=CC=C21	REAL300019187480	1	49	0.0	-40.71	372.37	14.19	-26.52
CCN(CC)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187481	0	51	0.0	-42.66	384.42	12.31	-30.35
CCN(CC)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187481	1	51	0.0	-42.18	378.17	11.96	-30.22
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(Br)C=C1	REAL300019187482	0	37	0.0	-45.86	304.65	10.28	-35.58
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(Br)C=C1	REAL300019187482	1	37	0.0	-46.03	312.83	10.74	-35.29
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(OC)=C1OC	REAL300019187483	0	49	0.0	-50.32	383.43	9.24	-41.08
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(OC)=C1OC	REAL300019187483	1	49	0.0	-49.71	374.93	8.79	-40.92
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1OC(F)F	REAL300019187484	0	41	0.0	-43.62	322.55	9.36	-34.26
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1OC(F)F	REAL300019187484	1	41	0.0	-42.62	323.61	9.93	-32.69
COC1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1OC	REAL300019187485	0	45	0.0	-47.12	344.17	9.20	-37.92
COC1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1OC	REAL300019187485	1	45	0.0	-42.45	343.41	8.97	-33.48
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(OC)=C1	REAL300019187486	0	45	0.0	-41.72	343.68	8.97	-32.75
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(OC)=C1	REAL300019187486	1	45	0.0	-42.72	342.11	8.38	-34.34
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(Cl)C(Cl)=C1	REAL300019187487	0	37	0.0	-48.25	314.93	10.63	-37.62
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(Cl)C(Cl)=C1	REAL300019187487	1	37	0.0	-47.20	323.46	11.08	-36.12
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=C(Cl)C(Cl)=C1	REAL300019187487	1	36	-1.0	-44.75	321.15	8.76	-35.99
CCN(CC1=CC=CC=C1)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187488	0	58	0.0	-43.19	441.57	15.24	-27.95
CCN(CC1=CC=CC=C1)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187488	1	58	0.0	-43.87	433.07	14.79	-29.08
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OC(F)F)C=C1	REAL300019187489	0	41	0.0	-46.45	322.26	9.24	-37.21
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OC(F)F)C=C1	REAL300019187489	1	41	0.0	-47.70	330.79	9.69	-38.01
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C2C=CC=CC2=C(Cl)C2=CC=CC=C21	REAL300019187490	0	49	0.0	-30.40	370.66	14.05	-16.35
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C2C=CC=CC2=C(Cl)C2=CC=CC=C21	REAL300019187490	1	49	0.0	-43.35	384.31	14.53	-28.82
CCCCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187491	0	50	0.0	-44.72	385.89	11.92	-32.80
CCCCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187491	1	50	0.0	-44.88	377.37	11.47	-33.41
CC(C)CCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187492	0	53	0.0	-44.66	403.45	12.44	-32.22
CC(C)CCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187492	1	53	0.0	-45.00	395.28	11.98	-33.02
CCCCCCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187493	0	56	0.0	-44.61	428.88	13.48	-31.13
CCCCCCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187493	1	56	0.0	-44.63	420.37	13.03	-31.60
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(OC2=CC=CC=C2)=C1	REAL300019187494	0	48	0.0	-46.47	372.35	12.50	-33.97
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(OC2=CC=CC=C2)=C1	REAL300019187494	1	48	0.0	-48.98	381.52	12.98	-36.00
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(C(F)(F)F)=C1	REAL300019187495	0	40	0.0	-46.25	321.77	10.66	-35.59
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(C(F)(F)F)=C1	REAL300019187495	1	40	0.0	-48.64	328.38	11.01	-37.63
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(OC)=C1OC	REAL300019187496	0	49	0.0	-46.58	384.86	9.42	-37.16
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(OC)=C1OC	REAL300019187496	1	49	0.0	-45.34	376.43	8.92	-36.42
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OCC1=CC=CC=C1	REAL300019187497	0	55	0.0	-49.91	430.14	13.18	-36.73
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OCC1=CC=CC=C1	REAL300019187497	1	55	0.0	-48.83	423.49	12.84	-35.99
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300019187498	0	51	0.0	-46.50	394.28	12.95	-33.55
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300019187498	1	51	0.0	-46.24	402.80	13.40	-32.84
COC1=CC=C(Br)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187499	0	41	0.0	-41.57	335.27	10.27	-31.30
COC1=CC=C(Br)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187499	1	41	0.0	-41.43	333.96	9.70	-31.73
COC1=CC=C(Br)C=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187499	1	40	-1.0	-50.64	328.88	7.77	-42.87
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=CC=C2)C=C1	REAL300019187500	0	47	0.0	-45.20	357.22	13.08	-32.12
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=CC=C2)C=C1	REAL300019187500	1	47	0.0	-45.62	364.11	13.46	-32.16
COC1=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C2=CC=CC=C2C=C1	REAL300019187501	0	47	0.0	-38.97	357.05	11.41	-27.56
COC1=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C2=CC=CC=C2C=C1	REAL300019187501	1	47	0.0	-32.54	348.01	11.01	-21.53
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(Cl)C=CC=C1Cl	REAL300019187502	0	37	0.0	-29.23	303.89	10.38	-18.85
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(Cl)C=CC=C1Cl	REAL300019187502	1	37	0.0	-38.17	313.23	10.71	-27.46
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=C(Cl)C=CC=C1Cl	REAL300019187502	1	36	-1.0	-47.32	311.26	8.37	-38.95
COC1=CC(OC)=C(OC)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187503	0	49	0.0	-44.35	371.99	8.84	-35.51
COC1=CC(OC)=C(OC)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187503	1	49	0.0	-44.51	371.27	8.28	-36.23
CC1=NN(C2=CC(C)=CC=C2C)C(Cl)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187504	0	53	0.0	-42.38	422.92	13.56	-28.82
CC1=NN(C2=CC(C)=CC=C2C)C(Cl)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187504	1	53	0.0	-42.26	414.43	13.13	-29.13
CC1=NN(C2=CC(C)=CC=C2C)C(Cl)=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187504	1	52	-1.0	-49.53	421.37	11.30	-38.23
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300019187505	0	43	0.0	-42.80	366.70	11.22	-31.58
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CSC(C2=CC=C(Cl)C=C2)=N1	REAL300019187505	1	43	0.0	-45.68	373.33	11.42	-34.26
CCCCN1N=C(C)C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1Cl	REAL300019187506	0	49	0.0	-42.68	390.52	11.00	-31.68
CCCCN1N=C(C)C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1Cl	REAL300019187506	1	49	0.0	-32.47	382.64	10.66	-21.81
CCCCN1N=C(C)C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=C1Cl	REAL300019187506	1	48	-1.0	-46.56	389.94	8.74	-37.82
CC(C)(C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])OC1=CC=CC=C1	REAL300019187507	0	47	0.0	-39.79	341.80	10.74	-29.05
CC(C)(C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])OC1=CC=CC=C1	REAL300019187507	1	47	0.0	-36.94	332.05	10.03	-26.91
COC(CC1=CC=CC=C1)C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187508	0	47	0.0	-46.06	358.81	10.53	-35.53
COC(CC1=CC=CC=C1)C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187508	1	47	0.0	-43.69	348.56	10.37	-33.32
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(I)C=C1	REAL300019187509	0	37	0.0	-45.73	311.14	10.76	-34.97
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(I)C=C1	REAL300019187509	1	37	0.0	-45.90	319.32	11.21	-34.69
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=C(I)C=C1	REAL300019187509	1	36	-1.0	-46.67	307.80	8.31	-38.36
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=NC2=C(Br)C=CC=C12	REAL300019187510	0	42	0.0	-49.38	341.76	10.72	-38.66
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=NC2=C(Br)C=CC=C12	REAL300019187510	1	42	0.0	-62.94	342.38	10.86	-52.08
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CNC(C(=O)OCC2=CC=CC=C2)=C1	REAL300019187511	0	51	0.0	-49.84	408.01	12.11	-37.73
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CNC(C(=O)OCC2=CC=CC=C2)=C1	REAL300019187511	1	51	0.0	-49.07	415.56	12.53	-36.54
CN(CC1=CC=CS1)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187512	0	52	0.0	-43.53	413.37	13.52	-30.01
CN(CC1=CC=CS1)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187512	1	52	0.0	-43.28	405.17	13.07	-30.21
CC1=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])N2C(C3CC3)=CSC2=N1	REAL300019187513	0	47	0.0	-42.66	369.31	11.91	-30.75
CC1=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])N2C(C3CC3)=CSC2=N1	REAL300019187513	1	47	0.0	-33.28	358.20	11.50	-21.78
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(Cl)N=C(N2CCOCC2)S1	REAL300019187514	0	46	0.0	-43.58	373.83	7.37	-36.21
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(Cl)N=C(N2CCOCC2)S1	REAL300019187514	1	46	0.0	-41.74	374.67	7.57	-34.17
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=C(Cl)N=C(N2CCOCC2)S1	REAL300019187514	1	45	-1.0	-53.57	363.86	4.66	-48.91
CCOP(=O)(CCC[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])OCC	REAL300019187515	0	50	0.0	-46.81	396.14	9.94	-36.87
CCOP(=O)(CCC[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])OCC	REAL300019187515	1	50	0.0	-48.35	390.03	9.60	-38.75
CC(C)(C)CCC(C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])NC(=O)OC(C)(C)C	REAL300019187516	0	65	0.0	-46.44	467.69	11.23	-35.21
CC(C)(C)CCC(C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])NC(=O)OC(C)(C)C	REAL300019187516	1	65	0.0	-45.61	461.06	10.78	-34.83
CC1=CC(Br)=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Cl	REAL300019187517	0	40	0.0	-44.82	337.35	11.55	-33.27
CC1=CC(Br)=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Cl	REAL300019187517	1	40	0.0	-30.87	333.41	11.25	-19.62
CC1=CC(Br)=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Cl	REAL300019187517	1	39	-1.0	-46.68	337.88	9.43	-37.25
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN=C(C2=C(F)C=CC=C2F)S1	REAL300019187518	0	43	0.0	-45.87	357.94	10.98	-34.89
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN=C(C2=C(F)C=CC=C2F)S1	REAL300019187518	1	43	0.0	-46.66	364.79	11.35	-35.31
CC(C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])C1=CC=C(S(C)(=O)=O)C=C1	REAL300019187519	0	49	0.0	-57.00	389.14	8.84	-48.16
CC(C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-])C1=CC=C(S(C)(=O)=O)C=C1	REAL300019187519	1	49	0.0	-44.51	375.37	8.21	-36.30
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC2=CC(Cl)=CN=C2O1	REAL300019187520	0	39	0.0	-47.20	325.61	7.78	-39.42
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC2=CC(Cl)=CN=C2O1	REAL300019187520	1	39	0.0	-50.99	331.49	8.12	-42.87
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN=C(C2=CC=CC=C2F)S1	REAL300019187521	0	43	0.0	-44.02	353.81	10.76	-33.26
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN=C(C2=CC=CC=C2F)S1	REAL300019187521	1	43	0.0	-45.23	359.59	11.08	-34.15
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(Br)=C1F	REAL300019187522	0	37	0.0	-28.43	303.96	10.22	-18.21
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(Br)=C1F	REAL300019187522	1	37	0.0	-42.59	312.79	10.57	-32.02
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=CC(Br)=C1F	REAL300019187522	1	36	-1.0	-46.89	303.93	7.93	-38.96
COC1=CC=CC(SC2=CC=CC=C2C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187523	0	52	0.0	-46.86	410.92	13.19	-33.67
COC1=CC=CC(SC2=CC=CC=C2C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187523	1	52	0.0	-44.28	407.40	12.90	-31.38
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN=C(CCC2=CC=CC=C2)S1	REAL300019187524	0	49	0.0	-45.01	394.18	12.25	-32.76
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN=C(CCC2=CC=CC=C2)S1	REAL300019187524	1	49	0.0	-45.39	401.40	12.62	-32.77
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C2OCCCCOC2=C1	REAL300019187525	0	49	0.0	-46.70	361.97	10.60	-36.10
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C2OCCCCOC2=C1	REAL300019187525	1	49	0.0	-47.64	368.68	10.90	-36.74
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(F)=CC(Br)=C1	REAL300019187526	0	37	0.0	-46.35	310.70	10.33	-36.02
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(F)=CC(Br)=C1	REAL300019187526	1	37	0.0	-46.79	317.34	10.70	-36.09
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(F)=CC(Br)=C1	REAL300019187526	1	36	-1.0	-43.25	316.95	8.47	-34.78
CC(C)COC1=CC=CC=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187527	0	50	0.0	-38.45	365.10	11.61	-26.84
CC(C)COC1=CC=CC=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187527	1	50	0.0	-40.43	376.30	11.51	-28.92
CC1=CC=CC=C1C1=CC=CC=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187528	0	50	0.0	-36.11	363.06	13.10	-23.01
CC1=CC=CC=C1C1=CC=CC=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187528	1	50	0.0	-31.63	372.73	13.83	-17.80
CS(=O)(=O)C1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187529	0	43	0.0	-54.16	352.02	7.61	-46.55
CS(=O)(=O)C1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187529	1	43	0.0	-50.56	343.69	7.17	-43.39
CS(=O)(=O)C1=CC=CC(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187529	1	42	-1.0	-55.41	349.95	5.30	-50.11
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=NN1C1CCCC1	REAL300019187530	0	47	0.0	-33.65	338.18	9.74	-23.91
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=NN1C1CCCC1	REAL300019187530	1	47	0.0	-44.90	358.32	10.55	-34.35
CN1C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=C(F)C=C2)=N1	REAL300019187531	0	47	0.0	-48.50	378.66	11.38	-37.12
CN1C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=C(F)C=C2)=N1	REAL300019187531	1	47	0.0	-48.89	366.70	11.11	-37.78
CC(C)(C)OC(=O)N1CC(CC[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C1	REAL300019187532	0	54	0.0	-58.15	408.93	10.27	-47.88
CC(C)(C)OC(=O)N1CC(CC[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C1	REAL300019187532	1	54	0.0	-58.75	402.17	9.78	-48.97
CC1=CC(Br)=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187533	0	37	0.0	-38.32	318.03	10.40	-27.92
CC1=CC(Br)=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187533	1	37	0.0	-39.35	316.06	10.15	-29.20
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(C2=CC=CC=C2)N=C2SC=CN21	REAL300019187534	0	47	0.0	-43.26	375.11	12.54	-30.72
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(C2=CC=CC=C2)N=C2SC=CN21	REAL300019187534	1	47	0.0	-45.91	384.33	13.12	-32.79
NS(=O)(=O)C1=CC=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])O1	REAL300019187535	0	38	-1.0	-53.45	326.92	0.92	-52.53
NS(=O)(=O)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])O1	REAL300019187535	1	39	0.0	-54.82	329.28	3.27	-51.55
NS(=O)(=O)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])O1	REAL300019187535	1	39	0.0	-50.87	323.71	2.94	-47.93
CC(C)(C)OC(=O)NC(CC(F)F)C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187536	0	53	0.0	-50.37	403.26	9.06	-41.31
CC(C)(C)OC(=O)NC(CC(F)F)C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187536	1	53	0.0	-34.02	392.01	9.73	-24.29
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC=CC1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300019187537	0	55	0.0	-50.15	428.22	14.37	-35.78
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC=CC1=CC=C(OCC2=CC=CC=C2)C=C1	REAL300019187537	1	55	0.0	-48.81	435.10	14.76	-34.05
CC1=CC(F)=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(Cl)=C1	REAL300019187538	0	40	0.0	-38.42	326.12	10.99	-27.43
CC1=CC(F)=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(Cl)=C1	REAL300019187538	1	40	0.0	-32.10	319.11	10.66	-21.44
CC1=CC(F)=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])C(Cl)=C1	REAL300019187538	1	39	-1.0	-47.15	327.97	8.82	-38.33
COC1=CC=C(C2=CC=CC=C2C)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187539	0	54	0.0	-47.81	409.39	13.39	-34.42
COC1=CC=C(C2=CC=CC=C2C)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187539	1	54	0.0	-41.43	408.60	13.16	-28.27
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=NC=C1Br	REAL300019187540	0	36	0.0	-43.54	296.60	8.49	-35.05
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=NC=C1Br	REAL300019187540	1	36	0.0	-45.46	304.92	9.02	-36.44
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=NC=C1Br	REAL300019187540	1	35	-1.0	-45.63	297.81	6.50	-39.13
CC1=CC(O)=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(Cl)=C1	REAL300019187541	0	41	0.0	-41.42	331.70	8.25	-33.17
CC1=CC(O)=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(Cl)=C1	REAL300019187541	1	41	0.0	-32.90	322.56	7.86	-25.04
CC1=CC([O-])=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(Cl)=C1	REAL300019187541	1	40	-1.0	-55.04	326.91	8.93	-46.11
CC1=CC([O-])=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(Cl)=C1	REAL300019187541	1	40	-1.0	-68.13	319.78	8.58	-59.55
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC2=C1OC(F)(F)O2	REAL300019187542	0	40	0.0	-47.90	324.10	8.80	-39.10
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC2=C1OC(F)(F)O2	REAL300019187542	1	40	0.0	-43.43	326.24	9.21	-34.22
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=CC2=C1OC(F)(F)O2	REAL300019187542	1	39	-1.0	-45.49	324.46	6.84	-38.65
CCOC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC(=O)CC	REAL300019187543	0	53	0.0	-51.29	419.18	12.76	-38.53
CCOC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC(=O)CC	REAL300019187543	1	53	0.0	-51.19	410.66	12.30	-38.89
CS(=O)(=O)C1=CC=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187544	0	39	-1.0	-52.82	342.50	4.45	-48.37
CS(=O)(=O)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187544	1	40	0.0	-53.40	345.19	6.84	-46.56
CS(=O)(=O)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187544	1	40	0.0	-50.76	337.59	6.41	-44.35
CC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1C(F)(F)F	REAL300019187545	0	43	0.0	-48.10	345.96	11.62	-36.48
CC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1C(F)(F)F	REAL300019187545	1	43	0.0	-47.62	337.45	11.18	-36.44
CS(=O)(=O)C1=CC=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])O1	REAL300019187546	0	39	-1.0	-55.65	333.60	3.50	-52.15
CS(=O)(=O)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])O1	REAL300019187546	1	40	0.0	-54.32	336.19	5.89	-48.43
CS(=O)(=O)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])O1	REAL300019187546	1	40	0.0	-50.68	330.40	5.53	-45.15
CN(C)C(=O)C1=CC=CC=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187547	0	47	0.0	-47.08	360.88	9.94	-37.14
CN(C)C(=O)C1=CC=CC=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187547	1	47	0.0	-36.61	348.30	9.93	-26.68
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=NC2=CC([N+](=O)[O-])=CC=C2O1	REAL300019187548	0	41	0.0	-49.65	336.62	7.43	-42.22
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=NC2=CC([N+](=O)[O-])=CC=C2O1	REAL300019187548	1	41	0.0	-48.51	343.48	7.87	-40.64
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=NC2=CC([N+](=O)[O-])=CC=C2O1	REAL300019187548	1	40	-1.0	-44.70	340.39	5.49	-39.21
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(F)C=C1I	REAL300019187549	0	37	0.0	-29.29	307.84	10.53	-18.76
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(F)C=C1I	REAL300019187549	1	37	0.0	-31.62	312.73	11.12	-20.50
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=C(F)C=C1I	REAL300019187549	1	36	-1.0	-45.08	320.52	9.09	-35.99
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(C2=CC=CC=C2)N(C2CCCC2)N=C1	REAL300019187550	0	57	0.0	-41.29	425.85	13.90	-27.39
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(C2=CC=CC=C2)N(C2CCCC2)N=C1	REAL300019187550	1	57	0.0	-41.13	435.51	14.09	-27.04
CC(C1=NC=CC2=CC=CC=C21)[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187551	0	45	0.0	-47.35	340.88	10.88	-36.47
CC(C1=NC=CC2=CC=CC=C21)[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187551	1	45	0.0	-32.18	329.42	10.63	-21.55
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C2N=CC(Br)=CN2N=C1	REAL300019187552	0	39	0.0	-43.94	329.73	9.28	-34.66
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C2N=CC(Br)=CN2N=C1	REAL300019187552	1	39	0.0	-42.79	331.54	9.81	-32.98
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1OCCCCO	REAL300019187553	0	51	0.0	-41.64	390.13	8.81	-32.83
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1OCCCCO	REAL300019187553	1	51	0.0	-42.55	389.06	8.27	-34.28
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=NN(C2=CC=CC=C2)N=C1	REAL300019187554	0	43	0.0	-44.87	340.22	9.57	-35.30
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=NN(C2=CC=CC=C2)N=C1	REAL300019187554	1	43	0.0	-47.45	347.35	9.95	-37.50
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=NN(C2=CC=CC=C2)N=C1	REAL300019187554	1	42	-1.0	-50.79	344.16	7.58	-43.21
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=CC=C2)S1	REAL300019187555	0	44	0.0	-43.10	352.31	12.49	-30.61
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=CC=C2)S1	REAL300019187555	1	44	0.0	-44.82	359.91	12.93	-31.89
CC(=O)NC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187556	0	44	0.0	-48.85	347.47	8.96	-39.89
CC(=O)NC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187556	1	44	0.0	-50.62	339.08	8.56	-42.06
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(Cl)C=C1Cl	REAL300019187557	0	37	0.0	-29.16	308.23	10.43	-18.73
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(Cl)C=C1Cl	REAL300019187557	1	37	0.0	-27.60	311.60	10.76	-16.84
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=C(Cl)C=C1Cl	REAL300019187557	1	36	-1.0	-45.59	321.40	8.80	-36.79
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(Cl)=C1Cl	REAL300019187558	0	37	0.0	-29.35	306.66	10.39	-18.96
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(Cl)=C1Cl	REAL300019187558	1	37	0.0	-27.41	309.61	10.69	-16.72
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=CC(Cl)=C1Cl	REAL300019187558	1	36	-1.0	-46.13	306.85	8.16	-37.97
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1I	REAL300019187559	0	37	0.0	-40.17	306.29	10.70	-29.47
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1I	REAL300019187559	1	37	0.0	-41.06	313.50	11.15	-29.91
CC1=NN(C2=CC=C(Cl)C=C2)C(Cl)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187560	0	47	0.0	-44.81	397.66	12.46	-32.35
CC1=NN(C2=CC=C(Cl)C=C2)C(Cl)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187560	1	47	0.0	-43.70	389.44	12.05	-31.65
CC1=NN(C2=CC=C(Cl)C=C2)C(Cl)=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187560	1	46	-1.0	-51.10	379.48	9.19	-41.91
CC1=NN(C2=CC=CC=C2)C(Cl)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187561	0	47	0.0	-43.19	382.28	11.95	-31.24
CC1=NN(C2=CC=CC=C2)C(Cl)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187561	1	47	0.0	-42.30	373.38	11.53	-30.77
CC1=NN(C2=CC=CC=C2)C(Cl)=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187561	1	46	-1.0	-47.12	381.62	9.70	-37.42
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN(C2=CC=CC=C2)N=C1C1=CC=CS1	REAL300019187562	0	51	0.0	-43.55	408.60	13.61	-29.94
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN(C2=CC=CC=C2)N=C1C1=CC=CS1	REAL300019187562	1	51	0.0	-46.02	418.72	13.90	-32.12
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN(C2=CC=CC=C2)N=C1C1=CC=CC=C1	REAL300019187563	0	54	0.0	-37.69	410.73	14.27	-23.42
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN(C2=CC=CC=C2)N=C1C1=CC=CC=C1	REAL300019187563	1	54	0.0	-46.13	427.47	14.71	-31.42
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CNN=C1C1=CC=CC=C1	REAL300019187564	0	44	0.0	-38.01	331.92	9.57	-28.44
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CNN=C1C1=CC=CC=C1	REAL300019187564	1	44	0.0	-46.64	349.25	10.02	-36.62
COC1=CC=C(C(=O)NC2=CC=CC(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=C2)C=C1	REAL300019187565	0	55	0.0	-54.63	430.62	11.31	-43.32
COC1=CC=C(C(=O)NC2=CC=CC(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=C2)C=C1	REAL300019187565	1	55	0.0	-53.91	423.74	11.01	-42.90
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(NC(=O)C2=CC=CC=C2Cl)=C1	REAL300019187566	0	51	0.0	-50.49	407.23	12.18	-38.31
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(NC(=O)C2=CC=CC=C2Cl)=C1	REAL300019187566	1	51	0.0	-53.33	416.58	12.61	-40.72
CC1=NN(C2=CC=CC=C2)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187567	0	47	0.0	-47.85	371.57	11.89	-35.96
CC1=NN(C2=CC=CC=C2)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187567	1	47	0.0	-47.22	365.04	11.47	-35.75
N#CCCN1C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300019187568	0	51	0.0	-43.39	398.25	12.29	-31.10
N#CCCN1C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300019187568	1	51	0.0	-51.88	413.87	12.67	-39.21
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC(Cl)=CC=C2Cl)O1	REAL300019187569	0	44	0.0	-43.03	378.72	12.65	-30.38
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC(Cl)=CC=C2Cl)O1	REAL300019187569	1	44	0.0	-45.75	384.38	12.99	-32.76
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN(C2=CC=CC=C2)N=C1C1=CC=CN=C1	REAL300019187570	0	53	0.0	-40.16	404.86	12.38	-27.78
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN(C2=CC=CC=C2)N=C1C1=CC=CN=C1	REAL300019187570	1	53	0.0	-41.39	413.77	12.79	-28.60
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=C(Br)C=C2)O1	REAL300019187571	0	44	0.0	-44.51	368.10	12.34	-32.17
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=C(Br)C=C2)O1	REAL300019187571	1	44	0.0	-46.57	373.67	12.68	-33.89
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=C(Cl)C=C2[N+](=O)[O-])O1	REAL300019187572	0	46	0.0	-50.47	387.43	13.51	-36.96
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=C(Cl)C=C2[N+](=O)[O-])O1	REAL300019187572	1	46	0.0	-52.93	392.28	13.80	-39.13
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=C(Cl)C=C2)O1	REAL300019187573	0	44	0.0	-44.42	363.54	12.23	-32.19
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=C(Cl)C=C2)O1	REAL300019187573	1	44	0.0	-46.52	369.11	12.57	-33.95
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=CC=C2Cl)O1	REAL300019187574	0	44	0.0	-44.00	363.43	12.25	-31.75
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=CC=C2Cl)O1	REAL300019187574	1	44	0.0	-46.88	369.10	12.59	-34.29
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(NC(=O)C2=CC=C(Cl)C=C2)=C1	REAL300019187575	0	51	0.0	-52.65	411.06	12.20	-40.45
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(NC(=O)C2=CC=C(Cl)C=C2)=C1	REAL300019187575	1	51	0.0	-51.09	417.93	12.52	-38.57
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(N2CCCCC2)C([N+](=O)[O-])=C1	REAL300019187576	0	54	0.0	-52.88	406.05	12.92	-39.96
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(N2CCCCC2)C([N+](=O)[O-])=C1	REAL300019187576	1	54	0.0	-57.37	414.54	13.36	-44.01
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN(CC2=CC=CC=C2)C2=CC=CC=C12	REAL300019187577	0	54	0.0	-46.05	419.91	15.37	-30.68
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN(CC2=CC=CC=C2)C2=CC=CC=C12	REAL300019187577	1	54	0.0	-43.71	419.53	15.48	-28.23
CC1=NN(CC2=CC=CC=C2)C(Cl)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187578	0	50	0.0	-42.66	407.32	12.48	-30.18
CC1=NN(CC2=CC=CC=C2)C(Cl)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187578	1	50	0.0	-42.76	398.36	12.03	-30.73
CC1=NN(CC2=CC=CC=C2)C(Cl)=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187578	1	49	-1.0	-47.56	405.78	10.17	-37.39
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CNN=C1C1=CC=C(Cl)C=C1	REAL300019187579	0	44	0.0	-48.73	353.77	10.26	-38.47
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CNN=C1C1=CC=C(Cl)C=C1	REAL300019187579	1	44	0.0	-48.87	365.68	10.56	-38.31
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=CC=C2F)O1	REAL300019187580	0	44	0.0	-45.01	354.98	11.82	-33.19
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=CC=C2F)O1	REAL300019187580	1	44	0.0	-48.05	360.66	12.15	-35.90
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C2OC(F)(F)OC2=C1	REAL300019187581	0	40	0.0	-52.11	322.64	8.76	-43.35
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C2OC(F)(F)OC2=C1	REAL300019187581	1	40	0.0	-53.32	331.13	9.21	-44.11
CCOC(=O)C1=NNC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187582	0	43	0.0	-51.69	350.94	8.13	-43.56
CCOC(=O)C1=NNC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187582	1	43	0.0	-51.52	343.51	7.69	-43.83
CCOC(=O)C1=NNC(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187582	1	42	-1.0	-48.21	348.04	5.78	-42.43
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(Br)=CN=C1Cl	REAL300019187583	0	35	-1.0	-45.50	321.06	7.03	-38.47
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Br)=CN=C1Cl	REAL300019187583	1	36	0.0	-28.71	307.68	8.70	-20.01
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Br)=CN=C1Cl	REAL300019187583	1	36	0.0	-44.71	321.00	9.36	-35.35
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(OC(F)F)=CC=C1Br	REAL300019187584	0	41	0.0	-32.68	337.52	9.74	-22.94
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(OC(F)F)=CC=C1Br	REAL300019187584	1	41	0.0	-42.98	346.04	10.22	-32.76
CC1=CC=C(C2=NN(C)C=C2C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])O1	REAL300019187585	0	47	0.0	-46.00	378.35	10.41	-35.59
CC1=CC=C(C2=NN(C)C=C2C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])O1	REAL300019187585	1	47	0.0	-44.83	369.78	10.14	-34.69
NS(=O)(=O)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Cl	REAL300019187586	0	42	0.0	-55.81	358.90	5.60	-50.21
NS(=O)(=O)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Cl	REAL300019187586	1	42	0.0	-56.46	350.39	5.16	-51.30
NS(=O)(=O)C1=CC=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Cl	REAL300019187586	1	41	-1.0	-49.98	356.60	3.28	-46.70
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(OCC2=CC=C(F)C=C2F)=C1	REAL300019187587	0	51	0.0	-45.54	404.40	13.16	-32.38
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(OCC2=CC=C(F)C=C2F)=C1	REAL300019187587	1	51	0.0	-46.44	410.67	13.52	-32.92
CN(C)CC1=NC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CS1	REAL300019187588	0	44	0.0	-43.78	353.71	6.65	-37.13
CN(C)CC1=NC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CS1	REAL300019187588	1	44	0.0	-41.00	347.42	6.54	-34.46
CN(C)CC1=NC(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=CS1	REAL300019187588	1	43	-1.0	-46.23	343.14	4.09	-42.14
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(Br)=C([N+](=O)[O-])S1	REAL300019187589	0	35	-1.0	-43.85	327.08	8.20	-35.65
CC1=NN(C2=CC(C)=CC=C2)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187590	0	50	0.0	-47.94	393.36	12.57	-35.37
CC1=NN(C2=CC(C)=CC=C2)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187590	1	50	0.0	-47.18	385.82	12.20	-34.98
COC1=CC(OC)=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1F	REAL300019187591	0	45	0.0	-45.61	348.99	9.02	-36.59
COC1=CC(OC)=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1F	REAL300019187591	1	45	0.0	-44.82	348.45	8.46	-36.36
COC1=CC(F)=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187592	0	45	0.0	-46.04	355.51	9.38	-36.66
COC1=CC(F)=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187592	1	45	0.0	-31.37	342.15	8.80	-22.57
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC2=NC(Cl)=CC=C2S1	REAL300019187593	0	39	0.0	-47.12	333.44	9.81	-37.31
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC2=NC(Cl)=CC=C2S1	REAL300019187593	1	39	0.0	-46.70	341.09	10.24	-36.46
CN1N=CC(C(=O)OC(C)(C)C)=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187594	0	51	-1.0	-52.71	389.47	7.69	-45.02
CN1N=CC(C(=O)OC(C)(C)C)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187594	1	52	0.0	-45.88	395.87	10.15	-35.73
CN1N=CC(C(=O)OC(C)(C)C)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187594	1	52	0.0	-29.27	385.40	9.79	-19.48
CC1=NN(C2=CC=CC=C2F)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187595	0	47	0.0	-45.68	365.04	11.49	-34.19
CC1=NN(C2=CC=CC=C2F)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187595	1	47	0.0	-44.41	368.32	11.46	-32.95
CC1=NN(C2=CC=CC=C2Cl)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187596	0	47	0.0	-46.86	378.81	12.24	-34.62
CC1=NN(C2=CC=CC=C2Cl)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187596	1	47	0.0	-46.81	382.43	12.22	-34.59
CC1=NN(C2=CC=C(C)C=C2)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187597	0	50	0.0	-38.80	373.48	11.60	-27.20
CC1=NN(C2=CC=C(C)C=C2)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187597	1	50	0.0	-47.04	385.82	12.20	-34.84
CC(C)(C#N)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187598	0	47	0.0	-49.40	366.23	11.96	-37.44
CC(C)(C#N)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187598	1	47	0.0	-50.49	359.67	11.61	-38.88
COC(=O)C1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(C)O1	REAL300019187599	0	43	0.0	-48.15	349.70	9.67	-38.48
COC(=O)C1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(C)O1	REAL300019187599	1	43	0.0	-48.20	342.84	9.34	-38.86
COC(=O)C1=C(C)C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CN1	REAL300019187600	0	44	0.0	-50.92	350.96	9.11	-41.81
COC(=O)C1=C(C)C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CN1	REAL300019187600	1	44	0.0	-50.02	343.46	8.75	-41.27
COC(=O)C=CC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])O1	REAL300019187601	0	44	0.0	-50.52	362.03	10.45	-40.07
COC(=O)C=CC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])O1	REAL300019187601	1	44	0.0	-48.13	356.11	10.10	-38.03
CC1=CC=C(C2=NC=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])S2)C=C1C	REAL300019187602	0	49	0.0	-45.33	395.38	12.35	-32.98
CC1=CC=C(C2=NC=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])S2)C=C1C	REAL300019187602	1	49	0.0	-44.39	388.09	11.97	-32.42
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CN(C(F)F)C1=O	REAL300019187603	0	40	0.0	-46.59	315.90	8.66	-37.93
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CN(C(F)F)C1=O	REAL300019187603	1	40	0.0	-52.23	328.08	9.08	-43.15
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1CCN(C2=CC=CC=C2)C1	REAL300019187604	0	49	0.0	-49.28	362.28	10.28	-39.00
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1CCN(C2=CC=CC=C2)C1	REAL300019187604	1	49	0.0	-48.23	363.63	10.43	-37.80
COC(=O)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1F	REAL300019187605	0	43	0.0	-53.87	350.87	10.79	-43.08
COC(=O)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1F	REAL300019187605	1	43	0.0	-55.55	342.34	10.35	-45.20
CN1C=C(C2=NN(C)C=C2C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=N1	REAL300019187606	0	47	0.0	-50.55	375.85	9.16	-41.39
CN1C=C(C2=NN(C)C=C2C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=N1	REAL300019187606	1	47	0.0	-42.04	360.46	8.69	-33.35
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OC2=CC=C(F)C=C2)N=C1	REAL300019187607	0	47	0.0	-49.15	376.28	9.97	-39.18
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OC2=CC=C(F)C=C2)N=C1	REAL300019187607	1	47	0.0	-50.66	381.98	10.46	-40.20
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN=C(C2=CC=CC(Cl)=C2)S1	REAL300019187608	0	43	0.0	-46.01	366.45	11.28	-34.73
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN=C(C2=CC=CC(Cl)=C2)S1	REAL300019187608	1	43	0.0	-46.33	373.74	11.66	-34.67
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(C2CCCC2)=C1	REAL300019187609	0	50	0.0	-42.48	367.21	12.86	-29.62
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(C2CCCC2)=C1	REAL300019187609	1	50	0.0	-42.98	375.48	13.29	-29.69
CCCCC1=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C2=CC=CC=C2O1	REAL300019187610	0	52	0.0	-50.81	385.27	12.68	-38.13
CCCCC1=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C2=CC=CC=C2O1	REAL300019187610	1	52	0.0	-42.34	394.00	13.04	-29.30
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(N2C=NC3=CC=CC=C32)C=C1	REAL300019187611	0	50	0.0	-53.32	389.93	14.33	-38.99
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(N2C=NC3=CC=CC=C32)C=C1	REAL300019187611	1	50	0.0	-54.14	396.50	14.68	-39.46
CC1=NN(C2=CC=C(F)C=C2)C(C)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187612	0	50	0.0	-57.97	375.03	11.26	-46.71
CC1=NN(C2=CC=C(F)C=C2)C(C)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187612	1	50	0.0	-46.71	381.02	11.66	-35.05
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Cl)=C2OCCCOC2=C1	REAL300019187613	0	46	0.0	-49.35	361.90	10.15	-39.20
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Cl)=C2OCCCOC2=C1	REAL300019187613	1	46	0.0	-49.60	368.51	10.50	-39.10
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(OCC2=CC=CC=C2Cl)=C1	REAL300019187614	0	51	0.0	-44.56	407.44	13.50	-31.06
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(OCC2=CC=CC=C2Cl)=C1	REAL300019187614	1	51	0.0	-45.85	413.71	13.87	-31.98
CC1=NN(C2=CC=CC(Cl)=C2)C(Cl)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187615	0	47	0.0	-44.71	396.05	12.39	-32.32
CC1=NN(C2=CC=CC(Cl)=C2)C(Cl)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187615	1	47	0.0	-44.51	389.42	12.02	-32.49
CC1=NN(C2=CC=CC(Cl)=C2)C(Cl)=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187615	1	46	-1.0	-46.29	397.08	10.16	-36.13
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=CC=C2)O1	REAL300019187616	0	44	0.0	-43.15	346.51	11.70	-31.45
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=CC=C2)O1	REAL300019187616	1	44	0.0	-45.56	352.43	12.05	-33.51
CC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300019187617	0	42	0.0	-50.69	337.71	11.38	-39.31
CC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300019187617	1	42	0.0	-51.46	329.67	10.95	-40.51
CC1=NN(CC2=CC=C(F)C=C2)C(Cl)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187618	0	50	0.0	-43.95	413.45	12.52	-31.43
CC1=NN(CC2=CC=C(F)C=C2)C(Cl)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187618	1	50	0.0	-44.13	405.17	12.10	-32.03
CC1=NN(CC2=CC=C(F)C=C2)C(Cl)=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187618	1	49	-1.0	-47.39	412.19	10.24	-37.15
COC1=C2OC(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CC2=CC=C1	REAL300019187619	0	44	0.0	-48.33	348.44	9.90	-38.43
COC1=C2OC(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CC2=CC=C1	REAL300019187619	1	44	0.0	-45.26	343.65	9.61	-35.65
CC(C)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300019187620	0	48	0.0	-50.89	376.54	12.61	-38.28
CC(C)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300019187620	1	48	0.0	-51.64	368.45	12.18	-39.46
CC1=NN(CC2=CC=CC=C2)C(C)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187621	0	53	0.0	-31.27	403.75	12.37	-18.90
CC1=NN(CC2=CC=CC=C2)C(C)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187621	1	53	0.0	-36.91	399.98	12.14	-24.77
CC1=NN(CC2=CC=CC=C2Cl)C(C)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187622	0	53	0.0	-32.54	415.30	12.70	-19.84
CC1=NN(CC2=CC=CC=C2Cl)C(C)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187622	1	53	0.0	-46.09	411.45	12.43	-33.66
CC1=NN(C2=CC=CC=C2)C(C)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187623	0	50	0.0	-35.51	378.08	11.86	-23.65
CC1=NN(C2=CC=CC=C2)C(C)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187623	1	50	0.0	-35.54	375.29	11.67	-23.87
CC1=NN(CC2=CC=C(C)C=C2)C(C)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187624	0	56	0.0	-31.17	425.20	13.05	-18.12
CC1=NN(CC2=CC=C(C)C=C2)C(C)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187624	1	56	0.0	-37.01	421.39	12.82	-24.19
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(CSC(F)F)O1	REAL300019187625	0	41	0.0	-44.63	346.88	10.38	-34.25
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(CSC(F)F)O1	REAL300019187625	1	41	0.0	-46.48	351.76	10.68	-35.80
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN(C2=CC=CC=C2)N=C1	REAL300019187626	0	44	0.0	-48.48	343.24	10.87	-37.61
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN(C2=CC=CC=C2)N=C1	REAL300019187626	1	44	0.0	-47.88	349.27	11.19	-36.69
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN(CC2=CC=CC=C2)N=C1	REAL300019187627	0	47	0.0	-47.72	368.78	11.32	-36.40
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN(CC2=CC=CC=C2)N=C1	REAL300019187627	1	47	0.0	-47.05	375.68	11.73	-35.32
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=CC(Br)=C2)O1	REAL300019187628	0	44	0.0	-44.06	367.86	12.32	-31.74
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=CC(Br)=C2)O1	REAL300019187628	1	44	0.0	-45.78	373.71	12.67	-33.11
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=C(Cl)C=C2)S1	REAL300019187629	0	44	0.0	-44.27	369.03	13.02	-31.25
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=C(Cl)C=C2)S1	REAL300019187629	1	44	0.0	-46.06	376.63	13.45	-32.61
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(OC)=C1OCC(N)=O	REAL300019187630	0	53	0.0	-60.05	422.02	7.08	-52.97
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(OC)=C1OCC(N)=O	REAL300019187630	1	53	0.0	-57.60	413.51	6.63	-50.97
CCC1=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C2=CC=CC=C2O1	REAL300019187631	0	46	0.0	-41.65	353.14	11.91	-29.74
CCC1=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C2=CC=CC=C2O1	REAL300019187631	1	46	0.0	-30.43	349.40	11.55	-18.88
COC1=CC=C(C2=NC(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CS2)C=C1	REAL300019187632	0	47	0.0	-45.69	386.05	10.21	-35.48
COC1=CC=C(C2=NC(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CS2)C=C1	REAL300019187632	1	47	0.0	-43.23	379.40	10.02	-33.21
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OCC2=CC=CC=C2F)C=C1	REAL300019187633	0	51	0.0	-46.06	397.99	13.11	-32.95
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OCC2=CC=CC=C2F)C=C1	REAL300019187633	1	51	0.0	-46.79	404.93	13.49	-33.30
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(Cl)=C1OCC(N)=O	REAL300019187634	0	49	0.0	-58.05	406.92	7.82	-50.23
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(Cl)=C1OCC(N)=O	REAL300019187634	1	49	0.0	-58.34	400.30	7.47	-50.87
NC(=O)COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187635	0	45	0.0	-53.92	359.62	7.52	-46.40
NC(=O)COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187635	1	45	0.0	-55.42	351.11	7.07	-48.35
CN1C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=C3OCCCOC3=C2)=N1	REAL300019187636	0	56	0.0	-50.56	434.75	11.26	-39.30
CN1C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=C3OCCCOC3=C2)=N1	REAL300019187636	1	56	0.0	-52.20	422.80	10.99	-41.21
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OCC2=CC=CC(F)=C2)C=C1	REAL300019187637	0	51	0.0	-48.17	400.70	13.01	-35.16
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OCC2=CC=CC(F)=C2)C=C1	REAL300019187637	1	51	0.0	-47.85	407.63	13.41	-34.44
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(O)C(C(C)(C)C)=C1	REAL300019187638	0	54	0.0	-53.18	394.13	9.24	-43.94
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(O)C(C(C)(C)C)=C1	REAL300019187638	1	54	0.0	-42.49	393.42	9.00	-33.49
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(OC2CC2)=C1F	REAL300019187639	0	45	0.0	-45.90	350.69	10.72	-35.18
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(OC2CC2)=C1F	REAL300019187639	1	45	0.0	-42.40	352.05	10.94	-31.46
CCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C)=C1	REAL300019187640	0	47	0.0	-43.58	357.59	10.94	-32.64
CCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C)=C1	REAL300019187640	1	47	0.0	-32.06	346.09	10.43	-21.63
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(F)=C1OC(F)F	REAL300019187641	0	41	0.0	-37.79	321.12	9.58	-28.21
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(F)=C1OC(F)F	REAL300019187641	1	41	0.0	-43.86	329.49	9.98	-33.88
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=CC(F)=C1OC(F)F	REAL300019187641	1	40	-1.0	-47.38	328.08	7.62	-39.76
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(F)=CC=C1OC(F)F	REAL300019187642	0	41	0.0	-44.36	328.85	9.39	-34.97
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(F)=CC=C1OC(F)F	REAL300019187642	1	41	0.0	-45.43	330.35	10.02	-35.41
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(F)=CC=C1OC(F)F	REAL300019187642	1	40	-1.0	-51.15	328.35	7.15	-44.00
CCC1=C2OC(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CC2=CC=C1	REAL300019187643	0	46	0.0	-46.06	362.61	12.07	-33.99
CCC1=C2OC(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CC2=CC=C1	REAL300019187643	1	46	0.0	-43.24	357.06	11.76	-31.48
CC1=C(Br)C=NC=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187644	0	39	0.0	-45.75	321.64	9.49	-36.26
CC1=C(Br)C=NC=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187644	1	39	0.0	-31.58	308.78	8.95	-22.63
CC1=C(Br)C=NC=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187644	1	38	-1.0	-42.72	319.60	6.92	-35.80
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=C(F)C=NC=C1Br	REAL300019187645	0	35	-1.0	-44.35	306.32	6.48	-37.87
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(F)C=NC=C1Br	REAL300019187645	1	36	0.0	-31.21	296.80	8.34	-22.87
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(F)C=NC=C1Br	REAL300019187645	1	36	0.0	-39.81	303.19	8.62	-31.19
COC1=NSC(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=C1Br	REAL300019187646	0	36	-1.0	-42.62	321.02	4.16	-38.46
COC1=NSC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1Br	REAL300019187646	1	37	0.0	-41.94	321.63	6.40	-35.54
COC1=NSC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1Br	REAL300019187646	1	37	0.0	-43.16	321.58	6.23	-36.93
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC2=CC(Br)=CC=C2O1	REAL300019187647	0	40	0.0	-44.85	335.36	10.94	-33.91
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC2=CC(Br)=CC=C2O1	REAL300019187647	1	40	0.0	-46.92	341.24	11.29	-35.63
COC(=O)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Cl	REAL300019187648	0	43	0.0	-51.62	358.85	11.16	-40.46
COC(=O)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Cl	REAL300019187648	1	43	0.0	-53.13	350.32	10.71	-42.42
CCCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C)=C1	REAL300019187649	0	50	0.0	-43.41	379.08	11.74	-31.67
CCCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C)=C1	REAL300019187649	1	50	0.0	-31.84	367.59	11.24	-20.60
CN1N=CC(C(F)(F)F)=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187650	0	39	-1.0	-43.30	316.39	5.76	-37.54
CN1N=CC(C(F)(F)F)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187650	1	40	0.0	-46.85	324.39	8.47	-38.38
CN1N=CC(C(F)(F)F)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187650	1	40	0.0	-37.31	313.99	8.13	-29.18
CN1N=CC(C2CCC2)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187651	0	47	0.0	-44.47	354.62	10.08	-34.39
CN1N=CC(C2CCC2)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187651	1	47	0.0	-43.48	343.67	9.50	-33.98
CC1=CC(O)=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Cl	REAL300019187652	0	41	0.0	-26.80	314.70	8.96	-17.84
CC1=CC(O)=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Cl	REAL300019187652	1	41	0.0	-45.52	329.12	8.08	-37.44
CC1=CC([O-])=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Cl	REAL300019187652	1	40	-1.0	-54.16	332.83	9.26	-44.90
CC1=CC([O-])=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Cl	REAL300019187652	1	40	-1.0	-48.17	319.64	8.97	-39.20
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OC2CCOC2)C=C1	REAL300019187653	0	49	0.0	-47.35	369.23	9.32	-38.03
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OC2CCOC2)C=C1	REAL300019187653	1	49	0.0	-46.49	375.77	9.69	-36.80
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C(F)(F)F)O1	REAL300019187654	0	37	0.0	-45.51	308.27	9.17	-36.34
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C(F)(F)F)O1	REAL300019187654	1	37	0.0	-48.48	314.10	9.52	-38.96
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=C(C(F)(F)F)O1	REAL300019187654	1	36	-1.0	-43.34	304.64	6.82	-36.52
CN1C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=CN=C1Br	REAL300019187655	0	36	-1.0	-43.63	310.55	6.72	-36.91
CN1C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CN=C1Br	REAL300019187655	1	37	0.0	-47.32	313.19	9.02	-38.30
CN1C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CN=C1Br	REAL300019187655	1	37	0.0	-47.19	298.71	8.35	-38.84
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(C(F)(F)F)N=C2CCCCN12	REAL300019187656	0	47	0.0	-43.65	354.43	10.28	-33.37
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(C(F)(F)F)N=C2CCCCN12	REAL300019187656	1	47	0.0	-47.93	365.82	10.88	-37.05
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=C(C(F)(F)F)N=C2CCCCN12	REAL300019187656	1	46	-1.0	-53.03	364.00	8.53	-44.50
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1CC1C1=CC=C(F)C=C1	REAL300019187657	0	44	0.0	-52.18	336.63	11.70	-40.48
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1CC1C1=CC=C(F)C=C1	REAL300019187657	1	44	0.0	-50.91	342.69	12.03	-38.88
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CCC1=CC=CC(OC(F)(F)F)=C1	REAL300019187658	0	44	0.0	-53.48	352.85	10.33	-43.15
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CCC1=CC=CC(OC(F)(F)F)=C1	REAL300019187658	1	44	0.0	-52.69	359.42	10.73	-41.96
CC(C)(C)OC(=O)N1CC2CC1(C[N@@H+]1CC3(CC3)C[C@H]1CC(=O)[O-])C2	REAL300019187659	0	55	0.0	-39.95	391.64	10.27	-29.68
CC(C)(C)OC(=O)N1CC2CC1(C[N@H+]1CC3(CC3)C[C@H]1CC(=O)[O-])C2	REAL300019187659	1	55	0.0	-43.85	393.02	10.27	-33.58
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(Br)C=C1O	REAL300019187660	0	38	0.0	-44.05	316.19	8.11	-35.94
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(Br)C=C1O	REAL300019187660	1	38	0.0	-44.18	315.59	7.56	-36.62
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(Br)C=C1[O-]	REAL300019187660	1	37	-1.0	-47.31	305.46	8.51	-38.80
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(Br)C=C1[O-]	REAL300019187660	1	37	-1.0	-47.21	313.44	8.92	-38.29
COCC(C)OC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187661	0	51	0.0	-47.69	391.32	10.24	-37.45
COCC(C)OC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187661	1	51	0.0	-46.86	386.31	9.94	-36.92
CN1N=C(C(F)(F)F)C=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187662	0	39	-1.0	-42.88	332.93	6.40	-36.48
CN1N=C(C(F)(F)F)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187662	1	40	0.0	-49.74	332.80	8.55	-41.19
CN1N=C(C(F)(F)F)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187662	1	40	0.0	-49.56	319.78	7.97	-41.59
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=NN1C1=CC=NC=C1	REAL300019187663	0	43	0.0	-43.73	330.03	8.46	-35.27
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=NN1C1=CC=NC=C1	REAL300019187663	1	43	0.0	-47.65	343.58	9.26	-38.39
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=CS2)C=C1	REAL300019187664	0	44	0.0	-45.53	350.39	12.28	-33.25
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=CS2)C=C1	REAL300019187664	1	44	0.0	-45.52	357.27	12.67	-32.85
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1OCC1=CC=C(F)C=C1F	REAL300019187665	0	51	0.0	-29.70	396.73	13.23	-16.47
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1OCC1=CC=C(F)C=C1F	REAL300019187665	1	51	0.0	-42.15	402.89	13.68	-28.47
COC1=CC=C(C2=CC(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CC3=C2OCO3)C=N1	REAL300019187666	0	53	0.0	-55.75	423.51	9.04	-46.71
COC1=CC=C(C2=CC(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CC3=C2OCO3)C=N1	REAL300019187666	1	53	0.0	-52.08	416.93	8.67	-43.41
COC(=O)C1=C(C)C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])O1	REAL300019187667	0	43	0.0	-51.17	348.53	9.69	-41.48
COC(=O)C1=C(C)C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])O1	REAL300019187667	1	43	0.0	-47.30	341.82	9.32	-37.98
CC(C)(C)C1(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])CC[NH+](CC2=CC=CC=C2)C1	REAL300019187668	0	65	1.0	-100.89	439.30	14.80	-86.09
CC(C)(C)C1(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])CC[NH+](CC2=CC=CC=C2)C1	REAL300019187668	1	65	1.0	-78.79	431.65	13.98	-64.81
CC(C)(C)C1(C[NH+]2CC3(CC3)C[C@H]2CC(=O)[O-])CC[N@H+](CC2=CC=CC=C2)C1	REAL300019187668	1	65	1.0	-65.09	416.23	13.57	-51.52
CC(C)(C)C1(C[NH+]2CC3(CC3)C[C@H]2CC(=O)[O-])CC[N@@H+](CC2=CC=CC=C2)C1	REAL300019187668	1	65	1.0	-101.64	439.52	14.84	-86.80
CC(C)(C)C1(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])CCN(CC2=CC=CC=C2)C1	REAL300019187668	1	64	0.0	-40.25	423.94	11.75	-28.50
CC(C)(C)C1(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])CCN(CC2=CC=CC=C2)C1	REAL300019187668	1	64	0.0	-33.29	397.49	10.54	-22.75
COC(=O)C1=C2CCCCN2C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187669	0	51	0.0	-48.17	394.70	11.88	-36.29
COC(=O)C1=C2CCCCN2C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187669	1	51	0.0	-33.30	384.47	11.36	-21.94
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=NN1CCC1=CC=CC=C1	REAL300019187670	0	50	0.0	-31.92	384.30	11.89	-20.03
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=NN1CCC1=CC=CC=C1	REAL300019187670	1	50	0.0	-45.05	389.40	12.31	-32.74
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(SC(F)(F)F)C=C1	REAL300019187671	0	41	0.0	-46.30	339.48	11.13	-35.17
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(SC(F)(F)F)C=C1	REAL300019187671	1	41	0.0	-46.47	346.01	11.48	-34.99
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN(CC2=CC=CC=C2Cl)N=C1	REAL300019187672	0	47	0.0	-47.95	381.40	11.80	-36.15
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN(CC2=CC=CC=C2Cl)N=C1	REAL300019187672	1	47	0.0	-44.80	390.10	12.14	-32.66
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1OC(F)(F)F	REAL300019187673	0	41	0.0	-43.35	329.72	9.58	-33.77
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1OC(F)(F)F	REAL300019187673	1	41	0.0	-40.78	330.66	10.17	-30.61
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OC(F)(F)F)C=C1	REAL300019187674	0	41	0.0	-46.53	329.09	9.46	-37.07
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OC(F)(F)F)C=C1	REAL300019187674	1	41	0.0	-46.78	335.59	9.80	-36.98
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(Cl)=C1	REAL300019187675	0	41	0.0	-28.26	324.37	9.55	-18.71
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(Cl)=C1	REAL300019187675	1	41	0.0	-30.15	321.00	9.23	-20.92
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C(F)(F)F)C=C1	REAL300019187676	0	40	0.0	-47.85	321.67	10.65	-37.20
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C(F)(F)F)C=C1	REAL300019187676	1	40	0.0	-48.36	328.35	11.01	-37.35
CCCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(OCCC)=C1	REAL300019187677	0	57	0.0	-40.12	430.07	12.40	-27.72
CCCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(OCCC)=C1	REAL300019187677	1	57	0.0	-41.86	428.84	11.83	-30.03
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(OCC2=CC=CC=C2)=C1	REAL300019187678	0	51	0.0	-45.46	394.26	12.93	-32.53
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(OCC2=CC=CC=C2)=C1	REAL300019187678	1	51	0.0	-44.11	402.80	13.40	-30.71
CCOC1=C(Br)C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187679	0	48	0.0	-48.63	394.56	10.92	-37.71
CCOC1=C(Br)C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187679	1	48	0.0	-48.48	387.91	10.58	-37.90
CCOC1=C(Br)C=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187679	1	47	-1.0	-46.57	394.18	8.70	-37.87
CN(C1=CC=CC=C1)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300019187680	0	54	0.0	-59.49	427.06	15.06	-44.43
CN(C1=CC=CC=C1)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1[N+](=O)[O-]	REAL300019187680	1	54	0.0	-55.44	418.53	14.62	-40.82
CC1=NN(CC2=CC=C(C)C=C2)C(Cl)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187681	0	53	0.0	-42.10	428.44	13.13	-28.97
CC1=NN(CC2=CC=C(C)C=C2)C(Cl)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187681	1	53	0.0	-42.34	420.18	12.70	-29.64
CC1=NN(CC2=CC=C(C)C=C2)C(Cl)=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187681	1	52	-1.0	-47.68	427.22	10.85	-36.83
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=NC3=CC=CC=C3S2)O1	REAL300019187682	0	46	0.0	-48.04	380.77	11.24	-36.80
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=NC3=CC=CC=C3S2)O1	REAL300019187682	1	46	0.0	-52.01	386.65	11.59	-40.42
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=C(Br)C=C1F	REAL300019187683	0	36	-1.0	-47.21	316.89	8.48	-38.73
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(Br)C=C1F	REAL300019187683	1	37	0.0	-28.47	304.68	10.24	-18.23
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(Br)C=C1F	REAL300019187683	1	37	0.0	-42.79	313.47	10.60	-32.19
COC1=CC2=C(C=C1C[N@@H+]1CC3(CC3)C[C@H]1CC(=O)[O-])OC(C)C2	REAL300019187684	0	49	0.0	-41.77	370.73	10.24	-31.53
COC1=CC2=C(C=C1C[N@H+]1CC3(CC3)C[C@H]1CC(=O)[O-])OC(C)C2	REAL300019187684	1	49	0.0	-41.70	369.65	9.67	-32.03
CCCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187685	0	51	0.0	-48.27	391.73	10.93	-37.34
CCCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187685	1	51	0.0	-47.20	385.12	10.59	-36.61
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(Br)S1	REAL300019187686	0	34	0.0	-43.62	296.85	9.57	-34.05
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(Br)S1	REAL300019187686	1	34	0.0	-45.33	303.99	9.98	-35.35
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=C(Br)S1	REAL300019187686	1	33	-1.0	-43.92	301.31	7.59	-36.33
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC2=C(C=C1Br)OCO2	REAL300019187687	0	40	0.0	-33.11	324.10	8.82	-24.29
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC2=C(C=C1Br)OCO2	REAL300019187687	1	40	0.0	-44.97	335.46	9.45	-35.52
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC2=C(C=C1Br)OCO2	REAL300019187687	1	39	-1.0	-46.07	334.20	7.12	-38.95
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1Br	REAL300019187688	0	37	0.0	-40.84	300.93	10.24	-30.60
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1Br	REAL300019187688	1	37	0.0	-41.56	308.20	10.72	-30.84
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CSC2=CC=CC=C12	REAL300019187689	0	40	0.0	-43.13	322.12	11.12	-32.01
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CSC2=CC=CC=C12	REAL300019187689	1	40	0.0	-43.55	329.85	11.56	-31.99
CC1=CC=C(C2=NNC=C2C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187690	0	47	0.0	-46.47	370.38	10.72	-35.75
CC1=CC=C(C2=NNC=C2C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187690	1	47	0.0	-47.04	358.32	10.43	-36.61
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CNN=C1C1=CC=C(F)C=C1	REAL300019187691	0	44	0.0	-49.37	343.44	9.82	-39.55
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CNN=C1C1=CC=C(F)C=C1	REAL300019187691	1	44	0.0	-49.74	355.36	10.11	-39.63
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CNN=C1C1=CC=CS1	REAL300019187692	0	41	0.0	-44.31	329.78	8.90	-35.41
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CNN=C1C1=CC=CS1	REAL300019187692	1	41	0.0	-45.95	340.29	9.18	-36.77
COC1=CC=C(C2=NNC=C2C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187693	0	48	0.0	-47.85	378.43	9.34	-38.51
COC1=CC=C(C2=NNC=C2C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187693	1	48	0.0	-48.60	366.49	9.05	-39.55
CCOC1=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C)=NN1CC(C)C	REAL300019187694	0	56	0.0	-41.94	423.46	10.56	-31.38
CCOC1=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C)=NN1CC(C)C	REAL300019187694	1	56	0.0	-41.39	405.59	9.64	-31.75
CC1=CC=C(C2=NNC=C2C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])O1	REAL300019187695	0	44	0.0	-46.94	355.78	9.13	-37.81
CC1=CC=C(C2=NNC=C2C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])O1	REAL300019187695	1	44	0.0	-45.55	346.97	8.84	-36.71
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OCC2CCCO2)C=C1	REAL300019187696	0	52	0.0	-47.69	391.56	10.17	-37.52
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OCC2CCCO2)C=C1	REAL300019187696	1	52	0.0	-47.41	398.35	10.75	-36.66
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(N2C=NC=N2)C(F)=C1	REAL300019187697	0	43	0.0	-53.21	339.72	12.11	-41.10
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(N2C=NC=N2)C(F)=C1	REAL300019187697	1	43	0.0	-53.68	348.22	12.56	-41.12
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1OCC1=CC=CC=N1	REAL300019187698	0	50	0.0	-31.94	379.40	11.30	-20.64
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1OCC1=CC=CC=N1	REAL300019187698	1	50	0.0	-41.14	385.45	11.74	-29.40
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1OCC1=CSC=N1	REAL300019187699	0	47	0.0	-32.43	370.11	10.12	-22.31
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1OCC1=CSC=N1	REAL300019187699	1	47	0.0	-40.61	373.80	10.52	-30.09
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=C(Cl)C=CC(Cl)=C1Cl	REAL300019187700	0	36	-1.0	-48.12	322.41	8.64	-39.48
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(Cl)C=CC(Cl)=C1Cl	REAL300019187700	1	37	0.0	-27.86	319.32	10.86	-17.00
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(Cl)C=CC(Cl)=C1Cl	REAL300019187700	1	37	0.0	-39.44	328.60	11.18	-28.26
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=C(C(F)(F)F)C=C2)S1	REAL300019187701	0	47	0.0	-45.68	391.01	13.51	-32.17
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=C(C(F)(F)F)C=C2)S1	REAL300019187701	1	47	0.0	-47.41	398.61	13.94	-33.47
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=C(F)C=C2)S1	REAL300019187702	0	44	0.0	-44.88	358.71	12.57	-32.31
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=C(F)C=C2)S1	REAL300019187702	1	44	0.0	-46.56	366.31	13.00	-33.56
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=CC=C2Cl)S1	REAL300019187703	0	44	0.0	-42.53	369.17	13.01	-29.52
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=CC=C2Cl)S1	REAL300019187703	1	44	0.0	-43.79	376.77	13.44	-30.35
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=CC=C2F)S1	REAL300019187705	0	44	0.0	-43.14	361.62	12.66	-30.48
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=CC=C2F)S1	REAL300019187705	1	44	0.0	-44.31	369.26	13.11	-31.20
CCN(CC)C1=NC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187706	0	47	0.0	-43.16	376.71	11.02	-32.14
CCN(CC)C1=NC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187706	1	47	0.0	-42.79	369.64	10.64	-32.15
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C(=O)NC2CC2)C=C1	REAL300019187707	0	48	0.0	-53.03	371.07	9.65	-43.38
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C(=O)NC2CC2)C=C1	REAL300019187707	1	48	0.0	-51.81	377.97	10.03	-41.78
CC(C)C1=NN(C2=CC=CC=C2)C(Cl)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187708	0	53	0.0	-42.90	417.95	13.03	-29.87
CC(C)C1=NN(C2=CC=CC=C2)C(Cl)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187708	1	53	0.0	-41.30	415.33	12.83	-28.47
CNC(=O)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187709	0	44	0.0	-51.93	347.99	8.39	-43.54
CNC(=O)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187709	1	44	0.0	-53.57	339.48	7.94	-45.63
CCN(C(C)=O)C1=NC(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=CS1	REAL300019187710	0	46	0.0	-45.91	364.58	9.76	-36.15
CCN(C(C)=O)C1=NC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CS1	REAL300019187710	1	46	0.0	-50.88	369.63	9.89	-40.99
CCN(C(C)=O)C1=NC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CS1	REAL300019187710	1	46	0.0	-45.91	364.58	9.76	-36.15
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300019187711	0	57	1.0	-82.61	416.34	12.42	-70.19
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300019187711	1	57	1.0	-81.78	423.33	13.08	-68.70
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1OCC1=CC=NC=C1	REAL300019187712	0	50	0.0	-45.94	389.43	11.31	-34.63
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1OCC1=CC=NC=C1	REAL300019187712	1	50	0.0	-44.07	390.34	11.86	-32.21
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Cl)=CC=C1OCC1=CC=CN=C1	REAL300019187713	0	50	0.0	-45.68	406.03	11.79	-33.89
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Cl)=CC=C1OCC1=CC=CN=C1	REAL300019187713	1	50	0.0	-33.50	390.37	12.39	-21.11
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=CC(Cl)=C2)S1	REAL300019187714	0	44	0.0	-44.25	369.05	13.01	-31.24
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=CC(Cl)=C2)S1	REAL300019187714	1	44	0.0	-46.64	376.67	13.44	-33.20
CC(C)N1N=CC2=CC(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=C(Cl)N=C21	REAL300019187715	0	48	0.0	-49.67	390.31	11.18	-38.49
CC(C)N1N=CC2=CC(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=C(Cl)N=C21	REAL300019187715	1	48	0.0	-30.95	378.41	10.59	-20.36
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=C(Cl)C(Cl)=C2)S1	REAL300019187716	0	44	0.0	-45.82	384.18	13.46	-32.36
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=C(Cl)C(Cl)=C2)S1	REAL300019187716	1	44	0.0	-48.15	391.81	13.90	-34.25
CC(C)OC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187717	0	47	0.0	-45.57	361.08	10.97	-34.60
CC(C)OC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187717	1	47	0.0	-44.68	352.29	10.51	-34.17
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC2=CC=CC=C2N=C1N1CCOCC1	REAL300019187718	0	55	0.0	-36.52	408.64	10.52	-26.00
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC2=CC=CC=C2N=C1N1CCOCC1	REAL300019187718	1	55	0.0	-47.84	421.54	11.02	-36.82
CC1=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])SC(N2CCCCC2)=N1	REAL300019187719	0	51	0.0	-26.78	366.03	9.29	-17.49
CC1=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])SC(N2CCCCC2)=N1	REAL300019187719	1	51	0.0	-42.86	386.41	10.03	-32.83
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1C1CCC2(CC1F)OCCO2	REAL300019187720	0	46	0.0	-40.00	329.31	7.94	-32.06
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1C1CCC2(CC1F)OCCO2	REAL300019187720	1	46	0.0	-37.12	328.02	8.00	-29.12
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC2=C(O)C=CC=C2S1	REAL300019187721	0	41	0.0	-45.86	338.52	8.76	-37.10
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC2=C(O)C=CC=C2S1	REAL300019187721	1	41	0.0	-43.65	332.67	8.41	-35.24
CC(=O)N(C1=NC(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=CS1)C1=CC=CC=C1	REAL300019187722	0	50	0.0	-44.53	402.31	12.08	-32.45
CC(=O)N(C1=NC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CS1)C1=CC=CC=C1	REAL300019187722	1	50	0.0	-50.17	409.27	12.33	-37.84
CC(=O)N(C1=NC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CS1)C1=CC=CC=C1	REAL300019187722	1	50	0.0	-44.53	402.31	12.08	-32.45
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(C(F)(F)F)=C1	REAL300019187723	0	44	0.0	-47.44	358.49	10.36	-37.08
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(C(F)(F)F)=C1	REAL300019187723	1	44	0.0	-46.64	351.21	9.95	-36.69
C=CCOC1=C(Cl)C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187724	0	49	0.0	-50.04	403.09	11.38	-38.66
C=CCOC1=C(Cl)C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187724	1	49	0.0	-49.02	396.47	11.03	-37.99
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC1CC1	REAL300019187725	0	49	0.0	-48.49	379.00	10.89	-37.60
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC1CC1	REAL300019187725	1	49	0.0	-48.10	372.71	10.54	-37.56
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(F)=C1OCC(F)(F)F	REAL300019187726	0	44	0.0	-34.59	355.15	10.49	-24.10
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(F)=C1OCC(F)(F)F	REAL300019187726	1	44	0.0	-43.90	358.56	11.01	-32.89
CN(C)C1=CC(F)=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1F	REAL300019187727	0	45	0.0	-43.72	351.85	9.47	-34.25
CN(C)C1=CC(F)=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1F	REAL300019187727	1	45	0.0	-31.69	344.31	9.15	-22.54
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CNN=C1C1=CC=C(Br)S1	REAL300019187728	0	41	0.0	-45.41	351.28	9.61	-35.80
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CNN=C1C1=CC=C(Br)S1	REAL300019187728	1	41	0.0	-48.63	361.59	9.90	-38.73
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=C(F)C=CC(F)=C1Cl	REAL300019187729	0	37	0.0	-41.45	313.73	10.51	-30.94
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(F)C=CC(F)=C1Cl	REAL300019187729	1	37	0.0	-31.43	303.55	10.07	-21.36
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(F)C=CC(F)=C1Cl	REAL300019187729	1	37	0.0	-41.45	313.73	10.51	-30.94
CC(C)OC1=CC(Cl)=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Cl	REAL300019187730	0	46	-1.0	-45.11	389.50	9.67	-35.44
CC(C)OC1=CC(Cl)=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Cl	REAL300019187730	1	47	0.0	-32.07	379.00	11.45	-20.62
CC(C)OC1=CC(Cl)=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Cl	REAL300019187730	1	46	-1.0	-45.11	389.50	9.67	-35.44
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=NN1C1CCOCC1	REAL300019187731	0	48	0.0	-35.03	346.52	7.84	-27.19
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=NN1C1CCOCC1	REAL300019187731	1	48	0.0	-46.95	368.46	8.78	-38.17
CN(C)C1=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=CC(F)=C1F	REAL300019187732	0	45	0.0	-48.24	351.85	10.29	-37.95
CN(C)C1=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=CC(F)=C1F	REAL300019187732	1	45	0.0	-46.97	344.07	9.78	-37.19
CC(C)(C)OC(=O)N1CCCC(C)(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C1	REAL300019187733	0	60	0.0	-33.14	416.95	11.40	-21.74
CC(C)(C)OC(=O)N1CCCC(C)(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C1	REAL300019187733	1	60	0.0	-32.76	413.30	11.27	-21.49
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=C(Br)C=NS1	REAL300019187734	0	33	0.0	-41.21	291.33	8.31	-32.90
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(Br)C=NS1	REAL300019187734	1	33	0.0	-41.75	289.52	8.09	-33.66
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(Br)C=NS1	REAL300019187734	1	33	0.0	-41.21	291.33	8.31	-32.90
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=CC=C2)C(Cl)=C1	REAL300019187735	0	47	0.0	-46.29	376.08	13.64	-32.65
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=CC=C2)C(Cl)=C1	REAL300019187735	1	47	0.0	-46.07	384.55	14.09	-31.98
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=C(Br)C(F)=C1F	REAL300019187736	0	37	0.0	-45.91	317.87	10.61	-35.30
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(Br)C(F)=C1F	REAL300019187736	1	37	0.0	-28.73	310.32	10.27	-18.46
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(Br)C(F)=C1F	REAL300019187736	1	37	0.0	-45.91	317.87	10.61	-35.30
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(Br)SC=C1	REAL300019187737	0	33	-1.0	-46.30	300.58	7.43	-38.87
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(Br)SC=C1	REAL300019187737	1	34	0.0	-41.61	301.10	9.85	-31.76
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=C(Br)SC=C1	REAL300019187737	1	33	-1.0	-46.30	300.58	7.43	-38.87
CCOC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(F)C=C1OC	REAL300019187738	0	48	0.0	-46.24	378.13	10.35	-35.89
CCOC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(F)C=C1OC	REAL300019187738	1	48	0.0	-30.99	363.80	9.73	-21.26
CN1C=C(C2=NC(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CS2)C=N1	REAL300019187739	0	42	-1.0	-49.16	351.69	6.27	-42.89
CN1C=C(C2=NC(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CS2)C=N1	REAL300019187739	1	43	0.0	-45.34	354.63	8.49	-36.85
CN1C=C(C2=NC(CN3CC4(CC4)C[C@H]3CC(=O)[O-])=CS2)C=N1	REAL300019187739	1	42	-1.0	-49.16	351.69	6.27	-42.89
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=NC=C(Br)C=C1F	REAL300019187740	0	35	-1.0	-44.78	311.25	6.61	-38.17
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CNN=C1CN1C(=O)C2=CC=CC=C2C1=O	REAL300019187741	0	51	0.0	-45.01	401.48	9.24	-35.77
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CNN=C1CN1C(=O)C2=CC=CC=C2C1=O	REAL300019187741	1	51	0.0	-53.37	409.97	9.64	-43.73
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1Cl	REAL300019187742	0	41	0.0	-48.42	335.17	9.86	-38.56
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1Cl	REAL300019187742	1	41	0.0	-47.69	328.56	9.52	-38.17
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300019187743	0	42	-1.0	-44.85	342.01	7.32	-37.53
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300019187743	1	43	0.0	-52.93	352.15	10.05	-42.88
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CN(C2=CC=C(F)C=C2)N=N1	REAL300019187743	1	42	-1.0	-44.85	342.01	7.32	-37.53
CN1C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(Br)=N1	REAL300019187744	0	36	-1.0	-50.90	314.08	6.14	-44.76
CN1C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(Br)=N1	REAL300019187744	1	37	0.0	-29.74	300.22	7.73	-22.01
CN1C=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])C(Br)=N1	REAL300019187744	1	36	-1.0	-50.90	314.08	6.14	-44.76
CCOC(=O)C1=C(C)C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(C)N1	REAL300019187745	0	50	0.0	-45.32	387.94	10.39	-34.93
CCOC(=O)C1=C(C)C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(C)N1	REAL300019187745	1	50	0.0	-45.90	378.66	9.91	-35.99
COC(=O)C1=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C2=CC=CC=C2N1	REAL300019187746	0	47	0.0	-42.61	374.05	10.44	-32.17
COC(=O)C1=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C2=CC=CC=C2N1	REAL300019187746	1	47	0.0	-35.49	359.14	10.33	-25.16
CCOC(=O)C1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=N1	REAL300019187747	0	45	0.0	-52.23	364.68	9.82	-42.41
CCOC(=O)C1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=N1	REAL300019187747	1	45	0.0	-47.30	357.31	9.65	-37.65
CC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=NC=C1Br	REAL300019187748	0	38	-1.0	-47.31	324.22	7.11	-40.20
CC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=NC=C1Br	REAL300019187748	1	39	0.0	-42.51	319.54	9.30	-33.21
CC1=CC(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=NC=C1Br	REAL300019187748	1	38	-1.0	-47.31	324.22	7.11	-40.20
CC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(Br)C=C1F	REAL300019187749	0	39	-1.0	-45.44	334.89	9.15	-36.29
CC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(Br)C=C1F	REAL300019187749	1	40	0.0	-28.74	322.42	10.77	-17.97
CC1=CC(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=C(Br)C=C1F	REAL300019187749	1	39	-1.0	-45.44	334.89	9.15	-36.29
CCOC(=O)C1=NC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187750	0	41	-1.0	-45.65	352.98	6.61	-39.04
CCOC(=O)C1=NC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187750	1	42	0.0	-48.92	347.98	8.57	-40.35
CCOC(=O)C1=NC=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187750	1	41	-1.0	-45.65	352.98	6.61	-39.04
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC2=C(C=CNC2=O)O1	REAL300019187751	0	40	0.0	-52.05	318.89	7.30	-44.75
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC2=C(C=CNC2=O)O1	REAL300019187751	1	40	0.0	-51.53	323.67	7.56	-43.97
COC1=CC(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=C(F)C=C1Br	REAL300019187752	0	41	0.0	-29.11	333.12	9.56	-19.55
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(F)C=C1Br	REAL300019187752	1	41	0.0	-47.47	347.23	10.17	-37.30
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(F)C=C1Br	REAL300019187752	1	41	0.0	-29.11	333.12	9.56	-19.55
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(Br)=C1Cl	REAL300019187753	0	36	-1.0	-45.99	311.06	8.26	-37.73
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(Br)=C1Cl	REAL300019187753	1	37	0.0	-27.32	313.81	10.80	-16.52
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=CC(Br)=C1Cl	REAL300019187753	1	36	-1.0	-45.99	311.06	8.26	-37.73
CC(C)(C)OC(=O)NC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])N=N1	REAL300019187754	0	52	0.0	-56.93	402.84	8.58	-48.35
CC(C)(C)OC(=O)NC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])N=N1	REAL300019187754	1	52	0.0	-51.61	398.08	8.44	-43.17
C[NH+](C)CC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C2=C1OC(F)(F)O2	REAL300019187755	0	51	0.0	-44.88	401.72	8.65	-36.23
C[NH+](C)CC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C2=C1OC(F)(F)O2	REAL300019187755	1	51	0.0	-49.34	401.31	8.23	-41.11
CN(C)CC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C2=C1OC(F)(F)O2	REAL300019187755	1	51	0.0	-44.88	401.72	8.65	-36.23
CN(C)CC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C2=C1OC(F)(F)O2	REAL300019187755	1	51	0.0	-49.34	401.31	8.23	-41.11
COC1=NC=C(Br)C=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187756	0	40	0.0	-42.56	331.82	7.09	-35.47
COC1=NC=C(Br)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187756	1	40	0.0	-31.49	317.47	7.72	-23.77
COC1=NC=C(Br)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187756	1	40	0.0	-42.56	331.82	7.09	-35.47
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(F)C2=CC=CC=C12	REAL300019187757	0	43	0.0	-32.61	325.95	11.85	-20.76
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(F)C2=CC=CC=C12	REAL300019187757	1	43	0.0	-45.95	338.05	12.30	-33.65
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CN=C1Br	REAL300019187758	0	35	-1.0	-49.22	303.28	6.57	-42.65
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CN=C1Br	REAL300019187758	1	36	0.0	-45.68	302.01	8.76	-36.92
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=CN=C1Br	REAL300019187758	1	35	-1.0	-49.22	303.28	6.57	-42.65
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1CC(F)(F)F	REAL300019187759	0	43	0.0	-45.02	333.85	11.26	-33.76
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1CC(F)(F)F	REAL300019187759	1	43	0.0	-45.67	337.54	11.64	-34.03
CN(C)C1=CC=C(C#N)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187760	0	46	0.0	-46.26	363.40	10.68	-35.58
CN(C)C1=CC=C(C#N)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187760	1	46	0.0	-46.22	356.35	10.14	-36.08
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C(F)(F)F)C=C1[N+](=O)[O-]	REAL300019187761	0	42	0.0	-41.89	335.41	11.52	-30.37
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C(F)(F)F)C=C1[N+](=O)[O-]	REAL300019187761	1	42	0.0	-53.15	346.20	11.68	-41.47
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=NC(Br)=CN1	REAL300019187762	0	33	-1.0	-42.85	284.52	4.73	-38.12
CC(C)(C)OC(=O)N1C2CCC1CC(C[N@@H+]1CC3(CC3)C[C@H]1CC(=O)[O-])C2	REAL300019187763	0	61	0.0	-57.19	436.90	12.18	-45.01
CC(C)(C)OC(=O)N1C2CCC1CC(C[N@H+]1CC3(CC3)C[C@H]1CC(=O)[O-])C2	REAL300019187763	1	61	0.0	-36.35	403.99	10.67	-25.68
CC(C)(C)OC(=O)NC1CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C1	REAL300019187764	0	54	0.0	-52.09	405.78	8.98	-43.11
CC(C)(C)OC(=O)NC1CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C1	REAL300019187764	1	54	0.0	-50.80	396.92	8.47	-42.33
NS(=O)(=O)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(F)=C1	REAL300019187765	0	41	-1.0	-54.25	349.83	2.81	-51.44
NS(=O)(=O)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(F)=C1	REAL300019187765	1	42	0.0	-34.96	337.62	4.57	-30.39
NS(=O)(=O)C1=CC=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])C(F)=C1	REAL300019187765	1	41	-1.0	-54.25	349.83	2.81	-51.44
CC(C)(C)OC(=O)N[C@H]1C[C@@H](C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C1	REAL300019187766	0	54	0.0	-50.52	403.59	8.84	-41.68
CC(C)(C)OC(=O)N[C@H]1C[C@@H](C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C1	REAL300019187766	1	54	0.0	-51.26	399.90	8.58	-42.68
CC1=CC=C(C2=CC=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])O2)C=C1	REAL300019187767	0	47	0.0	-45.46	373.82	12.73	-32.73
CC1=CC=C(C2=CC=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])O2)C=C1	REAL300019187767	1	47	0.0	-43.15	368.22	12.39	-30.76
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CNN=C1C1=CC=CN=C1	REAL300019187768	0	43	0.0	-49.54	333.25	7.96	-41.58
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CNN=C1C1=CC=CN=C1	REAL300019187768	1	43	0.0	-49.86	343.88	8.21	-41.65
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(N2C=NC=N2)C=C1	REAL300019187769	0	43	0.0	-53.36	336.37	12.19	-41.17
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(N2C=NC=N2)C=C1	REAL300019187769	1	43	0.0	-52.24	342.90	12.53	-39.71
CC1=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])SC2=NC(C)=NC(C)=C12	REAL300019187770	0	47	0.0	-66.35	365.13	10.18	-56.17
CC1=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])SC2=NC(C)=NC(C)=C12	REAL300019187770	1	47	0.0	-47.72	365.38	10.08	-37.64
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OCC1=CC=NC=C1	REAL300019187771	0	54	0.0	-51.32	425.03	11.42	-39.90
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OCC1=CC=NC=C1	REAL300019187771	1	54	0.0	-51.16	418.37	11.07	-40.09
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C2=CC=CC=C12	REAL300019187772	0	47	0.0	-44.47	360.85	11.62	-32.85
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C2=CC=CC=C12	REAL300019187772	1	47	0.0	-32.89	348.35	11.15	-21.74
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCC1=CC=CN=C1	REAL300019187773	0	54	0.0	-52.84	426.63	11.48	-41.36
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCC1=CC=CN=C1	REAL300019187773	1	54	0.0	-51.33	418.31	11.06	-40.27
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1OCC1=CC=CN=C1	REAL300019187774	0	50	0.0	-45.91	389.38	11.30	-34.61
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1OCC1=CC=CN=C1	REAL300019187774	1	50	0.0	-42.30	390.30	11.84	-30.46
CC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(C)=C1OCC1=CC=CC=N1	REAL300019187775	0	56	0.0	-47.34	437.36	13.21	-34.13
CC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC(C)=C1OCC1=CC=CC=N1	REAL300019187775	1	56	0.0	-47.12	428.79	12.74	-34.38
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Cl)=CC=C1OC(F)F	REAL300019187776	0	40	-1.0	-50.06	338.68	7.59	-42.47
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Cl)=CC=C1OC(F)F	REAL300019187776	1	41	0.0	-44.76	340.68	10.46	-34.30
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(Cl)=CC=C1OC(F)F	REAL300019187776	1	40	-1.0	-50.06	338.68	7.59	-42.47
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OCC2=CC=NC=C2)C=C1	REAL300019187777	0	50	0.0	-49.08	389.15	11.17	-37.91
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OCC2=CC=NC=C2)C=C1	REAL300019187777	1	50	0.0	-48.55	397.68	11.62	-36.93
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(OCC2=CC=CC=N2)=C1	REAL300019187778	0	50	0.0	-46.20	387.07	11.23	-34.97
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(OCC2=CC=CC=N2)=C1	REAL300019187778	1	50	0.0	-47.47	393.31	11.60	-35.87
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(C2=CC=CC=C2)C=C1OC	REAL300019187779	0	55	0.0	-43.93	423.42	12.71	-31.22
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(C2=CC=CC=C2)C=C1OC	REAL300019187779	1	55	0.0	-35.10	411.23	12.32	-22.78
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(N2CCCC2)C=C1	REAL300019187780	0	49	0.0	-43.97	361.28	10.19	-33.78
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(N2CCCC2)C=C1	REAL300019187780	1	49	0.0	-44.61	369.13	10.59	-34.02
CCCCCCCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187781	0	59	0.0	-44.50	450.38	14.26	-30.24
CCCCCCCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187781	1	59	0.0	-44.65	441.87	13.81	-30.84
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CSC(C2=CC=CC=N2)=N1	REAL300019187782	0	41	-1.0	-49.73	342.43	6.61	-43.12
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CSC(C2=CC=CC=N2)=N1	REAL300019187782	1	42	0.0	-48.87	352.73	9.08	-39.79
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CSC(C2=CC=CC=N2)=N1	REAL300019187782	1	41	-1.0	-49.73	342.43	6.61	-43.12
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(N2C=CC(C(F)(F)F)=N2)C=C1	REAL300019187783	0	47	0.0	-53.52	382.54	11.82	-41.70
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(N2C=CC(C(F)(F)F)=N2)C=C1	REAL300019187783	1	47	0.0	-51.76	391.06	12.27	-39.49
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(OCC(F)(F)F)=C1	REAL300019187784	0	44	0.0	-46.28	353.92	10.34	-35.94
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(OCC(F)(F)F)=C1	REAL300019187784	1	44	0.0	-48.17	362.46	10.80	-37.37
CC1=NN(C2=CC=C(F)C=C2F)C(C)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187785	0	50	0.0	-52.19	396.50	12.22	-39.97
CC1=NN(C2=CC=C(F)C=C2F)C(C)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187785	1	50	0.0	-36.01	389.03	11.91	-24.10
CC1=NN(C2=CC=C(Cl)C=C2)C(C)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187786	0	50	0.0	-57.58	385.33	11.71	-45.87
CC1=NN(C2=CC=C(Cl)C=C2)C(C)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187786	1	50	0.0	-46.18	391.35	12.12	-34.06
N#CC1=CC=CC(COC2=CC=CC(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=C2)=C1	REAL300019187787	0	52	0.0	-49.26	415.12	13.32	-35.94
N#CC1=CC=CC(COC2=CC=CC(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=C2)=C1	REAL300019187787	1	52	0.0	-49.73	423.67	13.77	-35.96
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN(C2=CC=C(Cl)C=C2)N=C1	REAL300019187788	0	44	0.0	-49.65	360.10	11.40	-38.25
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN(C2=CC=C(Cl)C=C2)N=C1	REAL300019187788	1	44	0.0	-50.65	366.85	11.79	-38.86
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN(C2=CC=C(Br)C=C2)N=C1	REAL300019187789	0	44	0.0	-49.69	364.66	11.51	-38.18
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN(C2=CC=C(Br)C=C2)N=C1	REAL300019187789	1	44	0.0	-50.66	371.42	11.89	-38.77
COC1=CC=CC(C2=NNC=C2C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187790	0	48	0.0	-48.13	378.44	9.33	-38.80
COC1=CC=CC(C2=NNC=C2C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187790	1	48	0.0	-39.94	360.74	8.85	-31.09
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN=C(C2=CC=CC=C2)N=C1	REAL300019187791	0	45	0.0	-49.29	352.37	10.92	-38.37
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN=C(C2=CC=CC=C2)N=C1	REAL300019187791	1	45	0.0	-50.01	360.82	11.39	-38.62
COCCOC1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187792	0	48	0.0	-44.59	376.52	9.61	-34.98
COCCOC1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187792	1	48	0.0	-46.08	367.97	9.15	-36.93
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CNN=C1C1=CC=C2OCCOC2=C1	REAL300019187793	0	50	0.0	-51.72	382.68	8.90	-42.82
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CNN=C1C1=CC=C2OCCOC2=C1	REAL300019187793	1	50	0.0	-44.54	384.47	9.02	-35.52
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC2=C1OCCCO2	REAL300019187794	0	46	0.0	-42.71	346.23	9.72	-32.99
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC2=C1OCCCO2	REAL300019187794	1	46	0.0	-43.59	352.86	10.13	-33.46
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CNN=C1C1=CC=C2OCOC2=C1	REAL300019187795	0	47	0.0	-52.45	364.46	8.38	-44.07
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CNN=C1C1=CC=C2OCOC2=C1	REAL300019187795	1	47	0.0	-51.59	375.47	8.71	-42.88
CCCOC1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187796	0	47	0.0	-42.76	364.39	11.14	-31.62
CCCOC1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187796	1	47	0.0	-43.03	355.85	10.68	-32.35
COC1=CC=C(Cl)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187797	0	41	0.0	-41.58	330.70	10.16	-31.42
COC1=CC=C(Cl)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187797	1	41	0.0	-41.45	329.39	9.59	-31.86
CC1=C2C=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=NC2=NN1	REAL300019187798	0	42	0.0	-55.16	335.14	8.60	-46.56
CC1=C2C=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=NC2=NN1	REAL300019187798	1	42	0.0	-56.49	326.12	8.20	-48.29
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=C(Cl)N=C(SC2=CC=CC=C2)S1	REAL300019187799	0	44	0.0	-41.08	389.37	11.83	-29.25
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(Cl)N=C(SC2=CC=CC=C2)S1	REAL300019187799	1	44	0.0	-42.77	388.53	11.64	-31.13
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(Cl)N=C(SC2=CC=CC=C2)S1	REAL300019187799	1	44	0.0	-41.08	389.37	11.83	-29.25
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN=C(N2CCCC2)N=C1	REAL300019187800	0	47	0.0	-48.32	352.19	9.50	-38.82
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN=C(N2CCCC2)N=C1	REAL300019187800	1	47	0.0	-48.91	361.25	9.81	-39.10
C[NH+](C)CCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187801	0	53	1.0	-82.06	399.77	11.79	-70.27
C[NH+](C)CCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187801	1	53	1.0	-83.31	391.60	11.33	-71.98
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN=C(N2CCOCC2)N=C1	REAL300019187802	0	48	0.0	-49.97	361.69	8.01	-41.96
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN=C(N2CCOCC2)N=C1	REAL300019187802	1	48	0.0	-50.64	369.07	8.40	-42.24
CC1=NN(C)C2=NC=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C12	REAL300019187803	0	45	0.0	-53.55	355.96	9.75	-43.80
CC1=NN(C)C2=NC=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C12	REAL300019187803	1	45	0.0	-51.82	349.35	9.34	-42.48
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(C2=CC=CC=C2)=C1	REAL300019187804	0	47	0.0	-44.44	357.22	13.06	-31.38
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(C2=CC=CC=C2)=C1	REAL300019187804	1	47	0.0	-45.42	363.82	13.41	-32.01
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Cl)=CC(Cl)=C1	REAL300019187805	0	36	-1.0	-42.94	322.70	8.80	-34.14
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Cl)=CC(Cl)=C1	REAL300019187805	1	37	0.0	-46.06	325.00	11.13	-34.93
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(Cl)=CC(Cl)=C1	REAL300019187805	1	36	-1.0	-42.94	322.70	8.80	-34.14
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1C1=CC=CC=C1	REAL300019187806	0	47	0.0	-33.21	352.23	13.13	-20.08
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1C1=CC=CC=C1	REAL300019187806	1	47	0.0	-40.92	363.40	13.49	-27.43
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(C2=CC=CC=C2)=CS1	REAL300019187807	0	44	0.0	-43.37	350.45	12.29	-31.08
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(C2=CC=CC=C2)=CS1	REAL300019187807	1	44	0.0	-44.39	358.16	12.74	-31.65
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC2=C1OCCO2	REAL300019187808	0	43	0.0	-43.01	327.42	8.90	-34.11
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC2=C1OCCO2	REAL300019187808	1	43	0.0	-41.90	328.20	9.40	-32.50
CCCN1C2=CC=CC=C2N=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187809	0	48	-1.0	-45.89	379.66	9.75	-36.14
CCCN1C2=CC=CC=C2N=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187809	1	49	0.0	-42.63	376.33	11.70	-30.93
CCCN1C2=CC=CC=C2N=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187809	1	48	-1.0	-45.89	379.66	9.75	-36.14
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Br)=C2OCCOC2=C1	REAL300019187810	0	42	-1.0	-46.85	354.08	7.61	-39.24
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Br)=C2OCCOC2=C1	REAL300019187810	1	43	0.0	-47.47	354.47	9.84	-37.63
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(Br)=C2OCCOC2=C1	REAL300019187810	1	42	-1.0	-46.85	354.08	7.61	-39.24
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(OC2CCCC2)=C1	REAL300019187811	0	51	0.0	-44.27	378.25	11.89	-32.38
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(OC2CCCC2)=C1	REAL300019187811	1	51	0.0	-44.58	383.76	12.23	-32.35
CN1CCN(C2=CC=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C2F)CC1	REAL300019187812	0	55	1.0	-89.29	413.71	11.49	-77.80
CN1CCN(C2=CC=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C2F)CC1	REAL300019187812	1	55	1.0	-86.28	405.25	11.05	-75.23
C[NH+]1CCN(C2=CC=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C2F)CC1	REAL300019187812	1	55	1.0	-89.29	413.71	11.49	-77.80
C[NH+]1CCN(C2=CC=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C2F)CC1	REAL300019187812	1	55	1.0	-86.28	405.25	11.05	-75.23
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(F)C(C2=CC=CS2)=C1	REAL300019187813	0	44	0.0	-47.12	359.74	12.44	-34.68
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(F)C(C2=CC=CS2)=C1	REAL300019187813	1	44	0.0	-49.89	369.03	12.88	-37.01
CS(=O)(=O)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187814	0	43	0.0	-53.48	350.33	7.53	-45.95
CS(=O)(=O)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187814	1	43	0.0	-52.79	343.75	7.18	-45.61
CC(=O)NC1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187815	0	44	0.0	-52.24	345.25	8.90	-43.34
CC(=O)NC1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187815	1	44	0.0	-51.68	338.64	8.54	-43.14
COC1=CC(Cl)=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187816	0	45	0.0	-44.66	362.88	9.81	-34.85
COC1=CC(Cl)=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187816	1	45	0.0	-32.08	351.11	9.18	-22.90
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(CC(F)(F)F)C=C1	REAL300019187817	0	43	0.0	-46.36	344.05	11.44	-34.92
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(CC(F)(F)F)C=C1	REAL300019187817	1	43	0.0	-46.61	350.59	11.79	-34.82
CC(C)(C)OC(=O)NCC1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187818	0	57	0.0	-49.48	439.22	10.55	-38.93
CC(C)(C)OC(=O)NCC1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187818	1	57	0.0	-48.01	430.91	10.10	-37.91
CC(C)(C)OC(=O)NC1=CN=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=N1	REAL300019187819	0	52	0.0	-48.88	403.40	8.02	-40.86
CC(C)(C)OC(=O)NC1=CN=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=N1	REAL300019187819	1	52	0.0	-48.75	397.91	7.95	-40.80
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=NN1CC1CCC1	REAL300019187820	0	47	0.0	-35.22	353.08	10.16	-25.06
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=NN1CC1CCC1	REAL300019187820	1	47	0.0	-45.25	363.03	10.64	-34.61
CN1N=CC2=CC(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CN=C21	REAL300019187821	0	42	0.0	-52.03	333.92	9.11	-42.92
CN1N=CC2=CC(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CN=C21	REAL300019187821	1	42	0.0	-51.61	327.30	8.74	-42.87
CN1N=C(C(=O)OC(C)(C)C)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187822	0	51	-1.0	-45.59	401.46	8.15	-37.44
CN1N=C(C(=O)OC(C)(C)C)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187822	1	52	0.0	-51.08	389.28	9.76	-41.32
CN1N=C(C(=O)OC(C)(C)C)C=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187822	1	51	-1.0	-45.59	401.46	8.15	-37.44
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(Cl)C=C1O	REAL300019187823	0	42	0.0	-46.42	344.98	7.76	-38.66
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(Cl)C=C1O	REAL300019187823	1	42	0.0	-31.23	332.62	7.11	-24.12
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1C(C)(C)C	REAL300019187824	0	53	0.0	-45.06	392.99	12.09	-32.97
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1C(C)(C)C	REAL300019187824	1	53	0.0	-44.11	383.62	11.63	-32.48
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(CC2CCC2)=C1	REAL300019187825	0	50	0.0	-42.61	374.12	13.16	-29.45
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(CC2CCC2)=C1	REAL300019187825	1	50	0.0	-42.82	382.60	13.63	-29.19
CC1=CC(C)=C(C=CC[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C)=C1	REAL300019187826	0	50	0.0	-46.05	382.71	13.30	-32.75
CC1=CC(C)=C(C=CC[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C)=C1	REAL300019187826	1	50	0.0	-46.25	375.96	12.90	-33.35
COC1=C(C)C=NC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1C	REAL300019187827	0	46	0.0	-27.67	346.46	9.01	-18.66
COC1=C(C)C=NC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1C	REAL300019187827	1	46	0.0	-28.69	343.82	8.65	-20.04
NS(=O)(=O)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187828	0	42	0.0	-54.46	344.11	5.01	-49.45
NS(=O)(=O)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187828	1	42	0.0	-53.56	337.23	4.62	-48.94
NC1=C(Cl)C=C(Cl)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187829	0	38	-1.0	-47.81	326.79	6.87	-40.94
NC1=C(Cl)C=C(Cl)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187829	1	39	0.0	-28.77	321.31	8.89	-19.88
NC1=C(Cl)C=C(Cl)C=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187829	1	38	-1.0	-47.81	326.79	6.87	-40.94
COC(=O)C1=CC=CC2=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=CN=C12	REAL300019187830	0	48	0.0	-72.16	374.61	11.16	-61.00
COC(=O)C1=CC=CC2=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=CN=C12	REAL300019187830	1	48	0.0	-38.57	368.93	10.97	-27.60
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OCCN2CCOCC2)C=C1	REAL300019187831	0	57	0.0	-46.92	421.24	8.32	-38.60
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OCCN2CCOCC2)C=C1	REAL300019187831	1	57	0.0	-46.70	429.98	8.92	-37.78
CC1=CC=NC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1Br	REAL300019187832	0	38	-1.0	-48.81	313.32	6.73	-42.08
CC1=CC=NC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1Br	REAL300019187832	1	39	0.0	-38.50	316.84	9.13	-29.37
CC1=CC=NC(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=C1Br	REAL300019187832	1	38	-1.0	-48.81	313.32	6.73	-42.08
CCOC(=O)CN1C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300019187833	0	56	0.0	-53.83	448.16	13.29	-40.54
CCOC(=O)CN1C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300019187833	1	56	0.0	-43.71	432.22	12.90	-30.81
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(F)=C1OC(F)(F)F	REAL300019187834	0	40	-1.0	-51.17	341.29	7.68	-43.49
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(F)=C1OC(F)(F)F	REAL300019187834	1	41	0.0	-43.22	336.10	10.21	-33.01
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=CC(F)=C1OC(F)(F)F	REAL300019187834	1	40	-1.0	-51.17	341.29	7.68	-43.49
CC(C)OC1=CC=C(F)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187835	0	47	0.0	-40.86	360.24	11.29	-29.57
CC(C)OC1=CC=C(F)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187835	1	47	0.0	-41.37	359.05	10.69	-30.68
CCOC1=CC(F)=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187836	0	44	0.0	-45.62	347.41	10.30	-35.32
CCOC1=CC(F)=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187836	1	44	0.0	-45.13	340.82	9.94	-35.19
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C(=O)N2CCCC2)C=C1	REAL300019187837	0	51	0.0	-54.47	379.30	10.66	-43.81
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C(=O)N2CCCC2)C=C1	REAL300019187837	1	51	0.0	-52.71	385.55	11.03	-41.68
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OC(F)F)C=C1F	REAL300019187838	0	41	0.0	-30.42	322.63	9.19	-21.23
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OC(F)F)C=C1F	REAL300019187838	1	41	0.0	-44.47	330.94	9.55	-34.92
CC(C)(C)OC1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187839	0	50	0.0	-44.33	369.75	11.14	-33.19
CC(C)(C)OC1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187839	1	50	0.0	-42.84	363.65	10.80	-32.04
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(F)C=C1C	REAL300019187840	0	44	0.0	-43.40	346.35	10.22	-33.18
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(F)C=C1C	REAL300019187840	1	44	0.0	-29.37	332.99	9.64	-19.73
CC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C)=C1Br	REAL300019187841	0	43	0.0	-31.29	333.24	11.61	-19.68
CC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C)=C1Br	REAL300019187841	1	43	0.0	-43.13	335.95	11.42	-31.71
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN(CC2CCCO2)N=N1	REAL300019187842	0	46	-1.0	-47.44	357.85	5.03	-42.41
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN(CC2CCCO2)N=N1	REAL300019187842	1	47	0.0	-51.19	367.10	7.68	-43.51
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CN(CC2CCCO2)N=N1	REAL300019187842	1	46	-1.0	-47.44	357.85	5.03	-42.41
COC(=O)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Br	REAL300019187843	0	42	-1.0	-45.18	360.29	8.92	-36.26
COC(=O)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Br	REAL300019187843	1	43	0.0	-52.83	354.06	10.79	-42.04
COC(=O)C1=CC=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Br	REAL300019187843	1	42	-1.0	-45.18	360.29	8.92	-36.26
CN1C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC(F)=CC=C2F)=N1	REAL300019187844	0	47	0.0	-51.48	373.75	11.36	-40.12
CN1C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC(F)=CC=C2F)=N1	REAL300019187844	1	47	0.0	-41.91	364.81	10.88	-31.03
CN(C)C1=CC=C(F)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187845	0	45	0.0	-41.02	350.07	10.38	-30.64
CN(C)C1=CC=C(F)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187845	1	45	0.0	-41.13	342.05	9.81	-31.32
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=C(Cl)C=NC=C1Cl	REAL300019187846	0	36	0.0	-38.96	309.72	9.02	-29.94
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=C(Cl)C=NC=C1Cl	REAL300019187846	1	36	0.0	-28.50	300.26	8.64	-19.86
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=C(Cl)C=NC=C1Cl	REAL300019187846	1	36	0.0	-38.96	309.72	9.02	-29.94
CC(C)(C)C1=CSC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=N1	REAL300019187847	0	44	-1.0	-44.58	354.63	7.54	-37.04
CC(C)(C)C1=CSC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=N1	REAL300019187847	1	45	0.0	-41.41	349.83	9.23	-32.18
CC(C)(C)C1=CSC(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=N1	REAL300019187847	1	44	-1.0	-44.58	354.63	7.54	-37.04
COCCC1=NC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187848	0	43	0.0	-45.55	353.67	7.89	-37.66
COCCC1=NC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187848	1	43	0.0	-45.11	346.45	7.51	-37.60
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC2=CC=CC(F)=C2N=C1	REAL300019187849	0	42	0.0	-53.48	330.46	10.10	-43.38
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC2=CC=CC(F)=C2N=C1	REAL300019187849	1	42	0.0	-51.54	338.95	10.52	-41.02
CC(C)(C)[Si](C)(C)OCC1=CSC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=N1	REAL300019187850	0	57	-1.0	-44.42	455.69	10.49	-33.93
CC(C)(C)[Si](C)(C)OCC1=CSC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=N1	REAL300019187850	1	58	0.0	-43.11	449.97	12.35	-30.76
CC(C)(C)[Si](C)(C)OCC1=CSC(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=N1	REAL300019187850	1	57	-1.0	-44.42	455.69	10.49	-33.93
CC1=CC(C)=C(C=CC[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1C	REAL300019187851	0	50	0.0	-45.57	379.70	13.20	-32.37
CC1=CC(C)=C(C=CC[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1C	REAL300019187851	1	50	0.0	-46.82	372.94	12.81	-34.01
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CCC1=CC(Cl)=CC(Cl)=C1	REAL300019187852	0	40	0.0	-53.38	340.30	11.55	-41.83
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CCC1=CC(Cl)=CC(Cl)=C1	REAL300019187852	1	40	0.0	-52.54	346.81	11.91	-40.63
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1	REAL300019187853	0	47	0.0	-46.33	373.95	13.59	-32.74
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(C2=CC=C(Cl)C=C2)=C1	REAL300019187853	1	47	0.0	-46.54	380.58	13.95	-32.59
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(F)=C1I	REAL300019187854	0	36	-1.0	-46.52	311.89	8.52	-38.00
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(F)=C1I	REAL300019187854	1	37	0.0	-27.58	310.41	10.80	-16.78
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=CC(F)=C1I	REAL300019187854	1	36	-1.0	-46.52	311.89	8.52	-38.00
CCCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1C	REAL300019187855	0	50	0.0	-44.40	384.46	11.89	-32.51
CCCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1C	REAL300019187855	1	50	0.0	-44.33	375.93	11.43	-32.90
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1COC1=CC=CC=C1	REAL300019187856	0	55	0.0	-44.37	429.48	12.85	-31.52
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1COC1=CC=CC=C1	REAL300019187856	1	55	0.0	-46.18	420.99	12.37	-33.81
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1CN1C=CC=N1	REAL300019187857	0	51	0.0	-47.97	403.74	11.10	-36.87
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1CN1C=CC=N1	REAL300019187857	1	51	0.0	-44.48	395.22	10.64	-33.84
CCOC1=CC=CC(F)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187858	0	44	0.0	-38.26	343.86	10.31	-27.95
CCOC1=CC=CC(F)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187858	1	44	0.0	-38.93	336.12	9.94	-28.99
CC1=CC=C(Br)C(F)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187859	0	39	-1.0	-48.16	322.51	8.47	-39.69
CC1=CC=C(Br)C(F)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187859	1	40	0.0	-38.38	320.40	10.71	-27.67
CC1=CC=C(Br)C(F)=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187859	1	39	-1.0	-48.16	322.51	8.47	-39.69
CC1=CC=C(OC2=CC(Cl)=CC=C2C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C)=C1	REAL300019187860	0	54	0.0	-43.67	429.30	14.62	-29.05
CC1=CC=C(OC2=CC(Cl)=CC=C2C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C)=C1	REAL300019187860	1	54	0.0	-44.38	429.84	14.54	-29.84
CN1C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC3=CC=CC=C3O2)=N1	REAL300019187861	0	50	0.0	-44.23	383.51	11.00	-33.23
CN1C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC3=CC=CC=C3O2)=N1	REAL300019187861	1	50	0.0	-46.27	394.68	11.75	-34.52
CN1C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=CN=C2)=N1	REAL300019187862	0	46	0.0	-48.90	366.39	9.51	-39.39
CN1C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=CN=C2)=N1	REAL300019187862	1	46	0.0	-48.67	356.20	9.26	-39.41
CN1C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=NC=C2)=N1	REAL300019187863	0	46	0.0	-49.20	366.82	9.55	-39.65
CN1C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=NC=C2)=N1	REAL300019187863	1	46	0.0	-40.57	346.86	8.96	-31.61
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(OCC2=CC=CC=C2F)=C1	REAL300019187864	0	51	0.0	-45.12	397.99	13.09	-32.03
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(OCC2=CC=CC=C2F)=C1	REAL300019187864	1	51	0.0	-46.32	404.26	13.45	-32.87
CN1C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(=O)N(C)C1=O	REAL300019187865	0	43	0.0	-59.21	338.01	8.21	-51.00
CN1C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(=O)N(C)C1=O	REAL300019187865	1	43	0.0	-52.03	327.28	7.92	-44.11
CC1=NN(C)C2=NC(Cl)=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C12	REAL300019187866	0	45	0.0	-50.47	370.53	10.26	-40.21
CC1=NN(C)C2=NC(Cl)=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C12	REAL300019187866	1	45	0.0	-31.21	357.75	9.61	-21.60
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=CN=C2)O1	REAL300019187867	0	43	0.0	-45.43	341.57	9.94	-35.49
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=CN=C2)O1	REAL300019187867	1	43	0.0	-47.33	347.43	10.28	-37.05
CC1=NN(CCO)C(C)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187868	0	47	0.0	-45.62	361.65	6.23	-39.39
CC1=NN(CCO)C(C)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187868	1	47	0.0	-45.41	353.52	5.80	-39.61
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC2=CC=CC=C2N=C1N1CCCCC1	REAL300019187869	0	57	0.0	-34.71	419.29	12.92	-21.79
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC2=CC=CC=C2N=C1N1CCCCC1	REAL300019187869	1	57	0.0	-45.19	429.05	13.38	-31.81
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CSC(C2=CSC=C2)=N1	REAL300019187870	0	39	-1.0	-46.37	338.06	7.43	-38.94
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CSC(C2=CSC=C2)=N1	REAL300019187870	1	40	0.0	-44.29	347.05	9.80	-34.49
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CSC(C2=CSC=C2)=N1	REAL300019187870	1	39	-1.0	-46.37	338.06	7.43	-38.94
CC(C)(C)C1=NC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187871	0	45	0.0	-43.28	357.84	9.85	-33.43
CC(C)(C)C1=NC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187871	1	45	0.0	-43.13	351.59	9.53	-33.60
CC(C)(C)C1=NC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CS1	REAL300019187872	0	44	-1.0	-46.08	348.94	7.23	-38.85
CC(C)(C)C1=NC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CS1	REAL300019187872	1	45	0.0	-40.38	351.92	9.43	-30.95
CC(C)(C)C1=NC(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=CS1	REAL300019187872	1	44	-1.0	-46.08	348.94	7.23	-38.85
CN(C)C(=O)COC1=CC=CC=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187873	0	51	0.0	-44.45	390.28	10.99	-33.46
CN(C)C(=O)COC1=CC=CC=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187873	1	51	0.0	-50.21	391.50	10.60	-39.61
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1OC1CCCC1	REAL300019187874	0	51	0.0	-40.25	378.86	12.03	-28.22
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1OC1CCCC1	REAL300019187874	1	51	0.0	-38.86	378.46	12.58	-26.28
CC1=CC=C(C2=CC=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])S2)C=C1	REAL300019187875	0	47	0.0	-44.78	381.33	13.61	-31.17
CC1=CC=C(C2=CC=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])S2)C=C1	REAL300019187875	1	47	0.0	-43.15	373.72	13.18	-29.97
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC([N+](=O)[O-])=CC=C1OC(F)F	REAL300019187876	0	42	-1.0	-49.70	349.84	8.20	-41.50
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC([N+](=O)[O-])=CC=C1OC(F)F	REAL300019187876	1	43	0.0	-51.41	351.87	10.58	-40.83
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC([N+](=O)[O-])=CC=C1OC(F)F	REAL300019187876	1	42	-1.0	-49.70	349.84	8.20	-41.50
COC1=CC(OC2=CC=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C2)=CC(OC)=C1	REAL300019187877	0	56	0.0	-49.95	437.73	11.52	-38.43
COC1=CC(OC2=CC=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C2)=CC(OC)=C1	REAL300019187877	1	56	0.0	-48.23	431.38	11.13	-37.10
COC(=O)COC1=C(C)C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1C	REAL300019187878	0	53	0.0	-50.57	421.48	12.59	-37.98
COC(=O)COC1=C(C)C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1C	REAL300019187878	1	53	0.0	-49.88	410.64	12.02	-37.86
COCCCOC1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187879	0	51	0.0	-44.52	398.06	10.21	-34.31
COCCCOC1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187879	1	51	0.0	-46.00	389.55	9.76	-36.24
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1SC	REAL300019187880	0	45	0.0	-47.57	358.55	10.37	-37.20
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1SC	REAL300019187880	1	45	0.0	-47.16	351.93	10.02	-37.14
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCCCC#N	REAL300019187881	0	52	0.0	-58.35	414.48	11.56	-46.79
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCCCC#N	REAL300019187881	1	52	0.0	-57.25	405.96	11.11	-46.14
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OCC(F)(F)F)C=C1	REAL300019187882	0	44	0.0	-48.66	353.94	10.35	-38.31
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OCC(F)(F)F)C=C1	REAL300019187882	1	44	0.0	-47.98	362.47	10.80	-37.18
CCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCC	REAL300019187883	0	51	0.0	-47.47	393.99	11.16	-36.31
CCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCC	REAL300019187883	1	51	0.0	-47.19	385.46	10.71	-36.48
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Br)=C2OCCCOC2=C1	REAL300019187884	0	45	-1.0	-46.53	372.51	8.38	-38.15
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Br)=C2OCCCOC2=C1	REAL300019187884	1	46	0.0	-49.29	372.90	10.61	-38.68
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC(Br)=C2OCCCOC2=C1	REAL300019187884	1	45	-1.0	-46.53	372.51	8.38	-38.15
COC1=C(Cl)C=C(Cl)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187885	0	40	-1.0	-47.62	346.56	7.88	-39.74
COC1=C(Cl)C=C(Cl)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187885	1	41	0.0	-34.68	339.32	10.24	-24.44
COC1=C(Cl)C=C(Cl)C=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187885	1	40	-1.0	-47.62	346.56	7.88	-39.74
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(OC2=CC(F)=CC(F)=C2)C=C1	REAL300019187886	0	48	0.0	-46.27	384.87	12.65	-33.62
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(OC2=CC(F)=CC(F)=C2)C=C1	REAL300019187886	1	48	0.0	-47.82	390.96	12.99	-34.83
CC(C)OC1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187887	0	47	0.0	-44.60	359.01	10.90	-33.70
CC(C)OC1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187887	1	47	0.0	-42.90	352.81	10.55	-32.35
COC(=O)C1=C(C)C2=CC(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CN=C2S1	REAL300019187888	0	48	0.0	-54.00	394.07	10.76	-43.24
COC(=O)C1=C(C)C2=CC(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CN=C2S1	REAL300019187888	1	48	0.0	-54.02	385.56	10.35	-43.67
COC1=CC=C(OCC2=CC=CC=N2)C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187889	0	54	0.0	-42.14	414.54	11.02	-31.12
COC1=CC=C(OCC2=CC=CC=N2)C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187889	1	54	0.0	-31.70	409.10	10.59	-21.11
C=C(C)COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC	REAL300019187890	0	52	0.0	-48.59	403.87	11.55	-37.04
C=C(C)COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC	REAL300019187890	1	52	0.0	-47.77	395.55	11.13	-36.64
CCCCCCOC1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187891	0	56	0.0	-42.63	428.89	13.48	-29.15
CCCCCCOC1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187891	1	56	0.0	-43.85	420.34	13.02	-30.83
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Br)=CC=C1O	REAL300019187892	0	37	-1.0	-52.53	312.06	8.29	-44.24
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Br)=CC=C1O	REAL300019187892	1	37	-1.0	-53.55	317.76	8.73	-44.82
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Br)=CC=C1[O-]	REAL300019187892	1	37	-1.0	-52.53	312.06	8.29	-44.24
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Br)=CC=C1[O-]	REAL300019187892	1	37	-1.0	-53.55	317.76	8.73	-44.82
CCOC1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1O	REAL300019187893	0	45	0.0	-49.03	346.04	8.04	-40.99
CCOC1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1O	REAL300019187893	1	45	0.0	-46.41	344.72	7.86	-38.55
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC=CC1=CC=CC=C1[N+](=O)[O-]	REAL300019187894	0	43	0.0	-57.52	339.37	11.50	-46.02
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC=CC1=CC=CC=C1[N+](=O)[O-]	REAL300019187894	1	43	0.0	-51.06	346.54	11.97	-39.09
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C([N+](=O)[O-])C=C1OC	REAL300019187895	0	46	-1.0	-53.46	365.49	7.88	-45.58
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C([N+](=O)[O-])C=C1OC	REAL300019187895	1	47	0.0	-40.41	355.28	9.64	-30.77
COC1=CC(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=C([N+](=O)[O-])C=C1OC	REAL300019187895	1	46	-1.0	-53.46	365.49	7.88	-45.58
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(OC(F)F)=C1	REAL300019187896	0	41	0.0	-46.25	322.28	9.24	-37.01
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(OC(F)F)=C1	REAL300019187896	1	41	0.0	-46.37	330.79	9.69	-36.68
CCCCCOC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC	REAL300019187897	0	57	0.0	-47.45	436.63	12.60	-34.85
CCCCCOC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC	REAL300019187897	1	57	0.0	-47.09	428.06	12.15	-34.94
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=CC=C2[N+](=O)[O-])S1	REAL300019187898	0	46	0.0	-45.96	377.07	13.05	-32.91
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=CC=C2[N+](=O)[O-])S1	REAL300019187898	1	46	0.0	-49.93	384.43	13.47	-36.46
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC2=CC(Cl)=CC(Cl)=C2OC1	REAL300019187899	0	43	0.0	-47.62	359.89	11.15	-36.47
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC2=CC(Cl)=CC(Cl)=C2OC1	REAL300019187899	1	43	0.0	-48.87	371.04	11.70	-37.17
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300019187900	0	44	-1.0	-53.84	351.05	7.91	-45.93
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300019187900	1	45	0.0	-40.91	337.90	8.82	-32.09
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC2=C(C=C1[N+](=O)[O-])OCCO2	REAL300019187900	1	44	-1.0	-53.84	351.05	7.91	-45.93
CCOC1=CC=C([N+](=O)[O-])C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187901	0	46	0.0	-31.73	346.07	11.24	-20.49
CCOC1=CC=C([N+](=O)[O-])C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187901	1	46	0.0	-47.20	362.79	10.68	-36.52
CCOCC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC	REAL300019187902	0	51	0.0	-42.80	395.12	10.33	-32.47
CCOCC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC	REAL300019187902	1	51	0.0	-43.22	386.66	9.87	-33.35
CCCCCCCOC1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187903	0	59	0.0	-42.58	450.39	14.26	-28.32
CCCCCCCOC1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187903	1	59	0.0	-43.72	441.84	13.80	-29.92
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCCC(C)C	REAL300019187904	0	57	0.0	-47.43	432.70	12.34	-35.09
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OCCC(C)C	REAL300019187904	1	57	0.0	-46.94	424.13	11.89	-35.05
CCOC1=C(OC)C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187905	0	52	0.0	-50.68	405.29	10.18	-40.50
CCOC1=C(OC)C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1OC	REAL300019187905	1	52	0.0	-49.50	396.78	9.73	-39.77
CC1=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=CC=C1[N+](=O)[O-]	REAL300019187906	0	42	0.0	-54.39	330.62	11.20	-43.19
CC1=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=CC=C1[N+](=O)[O-]	REAL300019187906	1	42	0.0	-51.79	324.63	10.97	-40.82
CC1=CC=C([N+](=O)[O-])C(C)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187907	0	45	0.0	-48.28	340.96	11.54	-36.74
CC1=CC=C([N+](=O)[O-])C(C)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187907	1	45	0.0	-38.63	329.45	11.17	-27.46
COC(=O)C1=C(C)NC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187908	0	44	0.0	-49.95	352.76	9.13	-40.82
COC(=O)C1=C(C)NC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187908	1	44	0.0	-49.93	345.16	8.69	-41.24
NS(=O)(=O)C1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187909	0	41	-1.0	-53.47	343.42	2.74	-50.73
NS(=O)(=O)C1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187909	1	42	0.0	-52.90	337.22	4.60	-48.30
NS(=O)(=O)C1=CC=CC(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187909	1	41	-1.0	-53.47	343.42	2.74	-50.73
COC1=CC=C(CN2C=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])N=N2)C=C1	REAL300019187910	0	49	-1.0	-56.77	397.55	7.42	-49.35
COC1=CC=C(CN2C=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])N=N2)C=C1	REAL300019187910	1	50	0.0	-50.58	393.77	9.44	-41.14
COC1=CC=C(CN2C=C(CN3CC4(CC4)C[C@H]3CC(=O)[O-])N=N2)C=C1	REAL300019187910	1	49	-1.0	-56.77	397.55	7.42	-49.35
CC1=C(Br)C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187911	0	37	0.0	-42.92	322.98	10.57	-32.35
CC1=C(Br)C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187911	1	37	0.0	-42.67	316.56	10.20	-32.47
COC(=O)C1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CS1	REAL300019187912	0	40	0.0	-51.96	338.86	9.86	-42.10
COC(=O)C1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CS1	REAL300019187912	1	40	0.0	-49.95	329.76	9.40	-40.55
COC(=O)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C(F)(F)F)=C1	REAL300019187913	0	46	0.0	-39.10	369.80	11.52	-27.58
COC(=O)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C(F)(F)F)=C1	REAL300019187913	1	46	0.0	-49.61	366.91	11.29	-38.32
COC(=O)C1=C(C(C)C)NC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187914	0	50	0.0	-51.61	394.35	10.47	-41.14
COC(=O)C1=C(C(C)C)NC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187914	1	50	0.0	-50.60	385.89	10.10	-40.50
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1OC1=CC=C(F)C(Cl)=C1	REAL300019187915	0	48	0.0	-46.08	394.06	13.09	-32.99
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1OC1=CC=C(F)C(Cl)=C1	REAL300019187915	1	48	0.0	-45.67	395.55	13.39	-32.28
CC1=CC=C(Cl)C=C1OC1=CC=CC=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187916	0	51	0.0	-40.21	409.23	14.15	-26.06
CC1=CC=C(Cl)C=C1OC1=CC=CC=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187916	1	51	0.0	-41.92	408.76	13.78	-28.14
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(F)=CC=C1OC1=CC=CC(Cl)=C1	REAL300019187917	0	48	0.0	-42.51	394.54	13.11	-29.40
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(F)=CC=C1OC1=CC=CC(Cl)=C1	REAL300019187917	1	48	0.0	-42.57	395.60	13.58	-28.99
CCC1=CC=CC=C1OC1=CC=C(Cl)C=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187918	0	54	0.0	-39.71	425.62	14.68	-25.03
CCC1=CC=CC=C1OC1=CC=C(Cl)C=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187918	1	54	0.0	-40.66	428.24	14.47	-26.19
CCC1=CC=CC=C1OC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(Cl)=C1	REAL300019187919	0	54	0.0	-46.91	427.35	14.56	-32.35
CCC1=CC=CC=C1OC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(Cl)=C1	REAL300019187919	1	54	0.0	-29.80	422.32	14.27	-15.53
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC2=C1CCOC2	REAL300019187920	0	45	0.0	-42.66	331.49	9.69	-32.97
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC2=C1CCOC2	REAL300019187920	1	45	0.0	-44.13	339.67	10.18	-33.95
COCC1=C(C)C=C(C)C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1C	REAL300019187921	0	53	0.0	-41.30	386.30	11.23	-30.07
COCC1=C(C)C=C(C)C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1C	REAL300019187921	1	53	0.0	-33.33	374.63	10.74	-22.59
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C2OC(=O)OC2=C1	REAL300019187922	0	39	0.0	-56.76	310.74	10.19	-46.57
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C2OC(=O)OC2=C1	REAL300019187922	1	39	0.0	-58.03	319.28	10.66	-47.37
CCN1C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300019187923	0	50	0.0	-45.54	393.31	12.16	-33.38
CCN1C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=CC=C2)=N1	REAL300019187923	1	50	0.0	-37.85	377.10	11.79	-26.06
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(F)=CC=C1OC1=CN=CC(Cl)=C1	REAL300019187924	0	47	0.0	-44.73	389.49	11.29	-33.44
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(F)=CC=C1OC1=CN=CC(Cl)=C1	REAL300019187924	1	47	0.0	-44.14	391.48	11.83	-32.31
CN1N=C2CCSCC2=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187925	0	45	0.0	-46.70	349.03	9.51	-37.19
CN1N=C2CCSCC2=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187925	1	45	0.0	-31.22	340.21	9.25	-21.97
COC1=CC(C)=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1O	REAL300019187926	0	45	0.0	-41.30	345.98	8.02	-33.28
COC1=CC(C)=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1O	REAL300019187926	1	45	0.0	-42.85	344.86	7.56	-35.29
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Cl)=CC(Br)=C1[O-]	REAL300019187927	0	37	-1.0	-44.46	321.17	9.07	-35.39
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Cl)=CC(Br)=C1[O-]	REAL300019187927	1	37	-1.0	-56.79	328.55	9.10	-47.69
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Br)=CC(F)=C1[O-]	REAL300019187928	0	38	0.0	-46.73	320.00	8.48	-38.25
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Br)=CC(F)=C1[O-]	REAL300019187928	1	38	0.0	-44.93	321.79	7.61	-37.32
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Br)=CC(F)=C1O	REAL300019187928	1	38	0.0	-46.73	320.00	8.48	-38.25
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Br)=CC(F)=C1O	REAL300019187928	1	38	0.0	-44.93	321.79	7.61	-37.32
COC(=O)C1=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C2=CC(F)=CC=C2N1C	REAL300019187929	0	50	0.0	-42.20	397.30	12.22	-29.98
COC(=O)C1=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C2=CC(F)=CC=C2N1C	REAL300019187929	1	50	0.0	-35.31	382.93	12.11	-23.20
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(F)=CC=C1OC1=CC(F)=CC(F)=C1	REAL300019187930	0	48	0.0	-44.84	390.98	12.77	-32.07
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(F)=CC=C1OC1=CC(F)=CC(F)=C1	REAL300019187930	1	48	0.0	-44.14	391.88	13.21	-30.93
COC1=CC(C)=CC=C1OC1=CC=CC=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187931	0	55	0.0	-40.60	424.15	13.49	-27.11
COC1=CC(C)=CC=C1OC1=CC=CC=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187931	1	55	0.0	-41.69	423.81	13.17	-28.52
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(F)=CC=C1OC1=CC=C(Cl)C=C1	REAL300019187932	0	48	0.0	-44.07	395.87	13.21	-30.86
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(F)=CC=C1OC1=CC=C(Cl)C=C1	REAL300019187932	1	48	0.0	-49.21	395.91	13.39	-35.82
CCOC(=O)CN1C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=CN=C2)=N1	REAL300019187933	0	55	0.0	-57.43	442.98	11.50	-45.93
CCOC(=O)CN1C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=CN=C2)=N1	REAL300019187933	1	55	0.0	-46.44	426.18	10.99	-35.45
COC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(F)=C1OC	REAL300019187934	0	45	0.0	-44.66	354.16	9.28	-35.38
COC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(F)=C1OC	REAL300019187934	1	45	0.0	-48.30	352.57	9.06	-39.24
COC1=CC=CC(COC2=CC=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C2)=C1	REAL300019187935	0	55	0.0	-48.12	430.72	12.64	-35.48
COC1=CC=CC(COC2=CC=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])C=C2)=C1	REAL300019187935	1	55	0.0	-48.25	423.79	12.24	-36.01
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1OCC(F)F	REAL300019187936	0	44	0.0	-45.05	347.71	10.33	-34.72
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1OCC(F)F	REAL300019187936	1	44	0.0	-41.87	346.80	10.84	-31.03
CCC1=C(C(=O)OC)C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])N1	REAL300019187937	0	47	0.0	-50.64	375.09	9.87	-40.77
CCC1=C(C(=O)OC)C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])N1	REAL300019187937	1	47	0.0	-50.79	365.91	9.53	-41.26
CC1=NN(C2=CC=CC=C2C)C(C)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187938	0	53	0.0	-46.61	402.66	12.89	-33.72
CC1=NN(C2=CC=CC=C2C)C(C)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187938	1	53	0.0	-34.18	394.79	12.61	-21.57
CCOC(=O)C1=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C2=CC(C)=CC=C2N1	REAL300019187939	0	53	0.0	-41.25	416.58	12.02	-29.23
CCOC(=O)C1=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C2=CC(C)=CC=C2N1	REAL300019187939	1	53	0.0	-31.51	405.54	11.60	-19.91
COC(=O)C1=CN=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187940	0	39	0.0	-46.14	325.91	7.65	-38.49
COC(=O)C1=CN=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187940	1	39	0.0	-46.33	334.11	8.12	-38.21
COC(=O)C1=CN=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])S1	REAL300019187940	1	39	0.0	-46.14	325.91	7.65	-38.49
COC(=O)C1=CNC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1C1CC1	REAL300019187941	0	48	0.0	-55.11	366.47	10.63	-44.48
COC(=O)C1=CNC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1C1CC1	REAL300019187941	1	48	0.0	-50.25	373.78	10.22	-40.03
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC2=C(Br)C=C(F)C=C2N1	REAL300019187942	0	40	-1.0	-42.78	349.41	8.43	-34.35
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC2=C(Br)C=C(F)C=C2N1	REAL300019187942	1	41	0.0	-48.01	350.37	10.64	-37.37
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC2=C(Br)C=C(F)C=C2N1	REAL300019187942	1	40	-1.0	-42.78	349.41	8.43	-34.35
COC(=O)C1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(F)=C1	REAL300019187943	0	43	0.0	-47.22	346.91	10.63	-36.59
COC(=O)C1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(F)=C1	REAL300019187943	1	43	0.0	-32.08	338.18	10.26	-21.82
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(OC2=CC=CC=N2)=C1	REAL300019187944	0	47	0.0	-46.61	369.56	10.03	-36.58
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(OC2=CC=CC=N2)=C1	REAL300019187944	1	47	0.0	-47.30	378.30	10.51	-36.79
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(COC2=CC=CC=C2)=C1	REAL300019187945	0	51	0.0	-46.53	394.27	12.94	-33.59
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(COC2=CC=CC=C2)=C1	REAL300019187945	1	51	0.0	-46.26	402.79	13.39	-32.87
CC1=C(Br)SC(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=N1	REAL300019187946	0	35	-1.0	-42.44	315.25	6.22	-36.22
COC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OCC(F)(F)F	REAL300019187947	0	48	0.0	-52.43	389.81	10.59	-41.84
COC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OCC(F)(F)F	REAL300019187947	1	48	0.0	-50.95	383.19	10.25	-40.70
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=CC(F)=C2)S1	REAL300019187948	0	44	0.0	-45.03	358.73	12.57	-32.46
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=CC(F)=C2)S1	REAL300019187948	1	44	0.0	-47.55	366.35	13.00	-34.55
CCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(O)=C1	REAL300019187949	0	45	0.0	-43.25	346.23	7.71	-35.54
CCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(O)=C1	REAL300019187949	1	45	0.0	-43.89	345.50	7.15	-36.74
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Cl)=CC([N+](=O)[O-])=C1[O-]	REAL300019187950	0	39	-1.0	-59.59	333.44	9.97	-49.62
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Cl)=CC([N+](=O)[O-])=C1[O-]	REAL300019187950	1	39	-1.0	-52.24	334.01	10.37	-41.87
COC1=CC(Br)=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1O	REAL300019187951	0	42	0.0	-45.38	342.96	8.33	-37.05
COC1=CC(Br)=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1O	REAL300019187951	1	42	0.0	-46.43	344.19	7.56	-38.87
CC(C)(C)C1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(O)C(C(C)(C)C)=C1	REAL300019187952	0	62	0.0	-42.59	438.39	12.88	-29.71
CC(C)(C)C1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(O)C(C(C)(C)C)=C1	REAL300019187952	1	62	0.0	-40.51	440.21	12.03	-28.48
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(Cl)=CC(Cl)=C1[O-]	REAL300019187953	0	37	-1.0	-44.92	316.78	8.96	-35.96
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(Cl)=CC(Cl)=C1[O-]	REAL300019187953	1	37	-1.0	-57.27	324.16	8.98	-48.29
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC([N+](=O)[O-])=CC2=C1OCOC2	REAL300019187954	0	44	-1.0	-50.32	354.99	7.56	-42.76
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC([N+](=O)[O-])=CC2=C1OCOC2	REAL300019187954	1	45	0.0	-31.03	341.83	9.84	-21.19
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC([N+](=O)[O-])=CC2=C1OCOC2	REAL300019187954	1	44	-1.0	-50.32	354.99	7.56	-42.76
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC([N+](=O)[O-])=C1[O-]	REAL300019187955	0	39	-1.0	-65.53	316.69	9.47	-56.06
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC([N+](=O)[O-])=C1[O-]	REAL300019187955	1	39	-1.0	-56.10	317.84	9.88	-46.22
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(Br)=C1[O-]	REAL300019187956	0	38	0.0	-49.39	315.37	7.84	-41.55
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(Br)=C1[O-]	REAL300019187956	1	38	0.0	-44.16	314.64	7.60	-36.56
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(Br)=C1O	REAL300019187956	1	38	0.0	-49.39	315.37	7.84	-41.55
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(Br)=C1O	REAL300019187956	1	38	0.0	-44.16	314.64	7.60	-36.56
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC2=C(C=C1O)OCO2	REAL300019187957	0	41	0.0	-49.06	326.77	6.23	-42.83
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC2=C(C=C1O)OCO2	REAL300019187957	1	41	0.0	-37.81	312.00	5.91	-31.90
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC(C2=CC=CC=C2)=CC=C1O	REAL300019187958	0	48	0.0	-46.26	374.86	10.97	-35.29
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC(C2=CC=CC=C2)=CC=C1O	REAL300019187958	1	48	0.0	-37.76	361.58	10.66	-27.10
CCCCCCC(=CC1=CC=CC=C1)C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187959	0	59	0.0	-44.29	441.04	15.52	-28.77
CCCCCCC(=CC1=CC=CC=C1)C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187959	1	59	0.0	-31.85	429.43	15.29	-16.56
CCCCCC(=CC1=CC=CC=C1)C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187960	0	56	0.0	-44.31	419.54	14.74	-29.57
CCCCCC(=CC1=CC=CC=C1)C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187960	1	56	0.0	-31.86	407.92	14.51	-17.35
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=CC([N+](=O)[O-])=C2)O1	REAL300019187961	0	46	0.0	-50.79	374.76	12.38	-38.41
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=CC([N+](=O)[O-])=C2)O1	REAL300019187961	1	46	0.0	-54.60	380.62	12.72	-41.88
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2)O1	REAL300019187962	0	46	0.0	-50.94	374.99	12.38	-38.56
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2)O1	REAL300019187962	1	46	0.0	-53.07	380.56	12.72	-40.35
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2Cl)O1	REAL300019187963	0	46	0.0	-48.19	390.15	12.81	-35.38
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2Cl)O1	REAL300019187963	1	46	0.0	-50.01	395.01	13.10	-36.91
COC1=CC=C(C2=CC=C(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])O2)C([N+](=O)[O-])=C1	REAL300019187964	0	50	0.0	-54.29	405.03	12.57	-41.72
COC1=CC=C(C2=CC=C(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])O2)C([N+](=O)[O-])=C1	REAL300019187964	1	50	0.0	-51.77	400.14	12.27	-39.50
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=CC=C2[N+](=O)[O-])O1	REAL300019187965	0	46	0.0	-50.55	370.68	12.98	-37.57
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=CC=C2[N+](=O)[O-])O1	REAL300019187965	1	46	0.0	-53.07	375.59	13.28	-39.79
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2)S1	REAL300019187966	0	46	0.0	-50.71	380.50	13.17	-37.54
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(C2=CC=C([N+](=O)[O-])C=C2)S1	REAL300019187966	1	46	0.0	-52.58	388.08	13.60	-38.98
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC2=CC(Br)=CC=C2OC1	REAL300019187967	0	43	0.0	-46.31	348.34	10.70	-35.61
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC2=CC(Br)=CC=C2OC1	REAL300019187967	1	43	0.0	-46.64	359.48	11.26	-35.38
CN1C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=C([N+](=O)[O-])C=C2)=N1	REAL300019187968	0	49	0.0	-55.37	400.00	11.97	-43.40
CN1C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2=CC=C([N+](=O)[O-])C=C2)=N1	REAL300019187968	1	49	0.0	-42.48	382.86	11.53	-30.95
CCC(C)OC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC	REAL300019187969	0	54	0.0	-47.72	410.94	11.65	-36.07
CCC(C)OC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OC	REAL300019187969	1	54	0.0	-47.45	402.74	11.19	-36.26
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC=C1N1C=NC=N1	REAL300019187970	0	43	0.0	-34.58	319.14	12.82	-21.76
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC=C1N1C=NC=N1	REAL300019187970	1	43	0.0	-38.94	318.51	11.94	-27.00
CCOC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OCC(F)(F)F	REAL300019187971	0	51	0.0	-50.88	413.56	11.62	-39.26
CCOC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=CC=C1OCC(F)(F)F	REAL300019187971	1	51	0.0	-50.81	405.03	11.17	-39.64
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=NC(C2=CC=CC=C2)=CS1	REAL300019187972	0	43	0.0	-43.73	347.47	10.45	-33.28
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=NC(C2=CC=CC=C2)=CS1	REAL300019187972	1	43	0.0	-42.01	355.68	10.93	-31.08
N#CCCCOC1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187973	0	48	0.0	-51.92	376.73	11.20	-40.72
N#CCCCOC1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187973	1	48	0.0	-50.54	385.24	11.65	-38.89
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN=C(N2CCOCC2)S1	REAL300019187974	0	46	0.0	-45.16	358.34	7.05	-38.11
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN=C(N2CCOCC2)S1	REAL300019187974	1	46	0.0	-45.56	365.87	7.45	-38.11
CC1=NN(C)C(OCC(F)(F)F)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187975	0	47	0.0	-43.32	387.89	8.64	-34.68
CC1=NN(C)C(OCC(F)(F)F)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187975	1	47	0.0	-43.77	380.61	8.36	-35.41
CC1=NN(C)C(N2CCOCC2)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187976	0	53	0.0	-42.72	390.97	8.00	-34.72
CC1=NN(C)C(N2CCOCC2)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187976	1	53	0.0	-42.97	379.81	7.52	-35.45
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300019187977	0	39	-1.0	-42.72	341.13	9.20	-33.52
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300019187977	1	40	0.0	-49.31	343.43	11.53	-37.78
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=CC=C(Cl)C(C(F)(F)F)=C1	REAL300019187977	1	39	-1.0	-42.72	341.13	9.20	-33.52
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN(C2=CC=C(F)C=C2)N=C1	REAL300019187978	0	44	0.0	-50.28	349.78	10.95	-39.33
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN(C2=CC=C(F)C=C2)N=C1	REAL300019187978	1	44	0.0	-51.27	356.53	11.34	-39.93
COC1=CC2=C(OC(C)C2)C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187979	0	49	0.0	-40.40	369.72	10.04	-30.36
COC1=CC2=C(OC(C)C2)C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187979	1	49	0.0	-41.55	370.93	9.59	-31.96
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC(OC(F)(F)F)=C1	REAL300019187980	0	41	0.0	-45.76	328.99	9.45	-36.31
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC(OC(F)(F)F)=C1	REAL300019187980	1	41	0.0	-45.86	335.64	9.80	-36.06
C=CCOC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Cl	REAL300019187981	0	45	0.0	-48.08	363.30	11.02	-37.06
C=CCOC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1Cl	REAL300019187981	1	45	0.0	-46.57	371.82	11.48	-35.09
CN1C(Cl)=NC(Cl)=C1CN1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187982	0	37	0.0	-44.17	313.61	8.83	-35.34
CN1C(Cl)=NC(Cl)=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187982	1	37	0.0	-48.16	320.62	9.18	-38.98
CN1C(Cl)=NC(Cl)=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187982	1	37	0.0	-44.17	313.61	8.83	-35.34
CC(C#N)OC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187983	0	45	0.0	-50.69	358.59	10.60	-40.09
CC(C#N)OC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187983	1	45	0.0	-51.33	352.15	10.25	-41.08
O=C([O-])C[C@@H]1CC2(CC2)CN1CC1=NC=CN1CC(F)(F)F	REAL300019187984	0	39	-1.0	-47.99	325.77	8.42	-39.57
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN=C(C2=CC=CC=C2)S1	REAL300019187985	0	43	0.0	-44.54	350.17	10.79	-33.75
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN=C(C2=CC=CC=C2)S1	REAL300019187985	1	43	0.0	-44.92	357.21	11.17	-33.75
CN1C=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2CCCC2)=N1	REAL300019187986	0	50	0.0	-32.44	364.42	10.42	-22.02
CN1C=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C(C2CCCC2)=N1	REAL300019187986	1	50	0.0	-45.62	374.15	10.65	-34.97
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=NC=CC2=C1CCCC2	REAL300019187987	0	46	0.0	-34.03	332.00	10.04	-23.99
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=NC=CC2=C1CCCC2	REAL300019187987	1	46	0.0	-41.37	339.01	10.36	-31.01
COC(=O)C1=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=CS1	REAL300019187988	0	39	-1.0	-53.86	329.81	7.61	-46.25
COC(=O)C1=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=CS1	REAL300019187988	1	40	0.0	-37.71	317.80	9.60	-28.11
COC(=O)C1=C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])C=CS1	REAL300019187988	1	39	-1.0	-53.86	329.81	7.61	-46.25
CN1C=CC(C2=NC(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CS2)=N1	REAL300019187989	0	42	-1.0	-51.87	351.50	6.06	-45.81
CN1C=CC(C2=NC(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CS2)=N1	REAL300019187989	1	43	0.0	-46.18	354.70	8.39	-37.79
CN1C=CC(C2=NC(CN3CC4(CC4)C[C@H]3CC(=O)[O-])=CS2)=N1	REAL300019187989	1	42	-1.0	-51.87	351.50	6.06	-45.81
CC1=C(Cl)C=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1Cl	REAL300019187990	0	40	0.0	-29.05	327.56	11.22	-17.83
CC1=C(Cl)C=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1Cl	REAL300019187990	1	40	0.0	-42.88	330.13	11.18	-31.70
CC1=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(C)C=C1I	REAL300019187991	0	43	0.0	-44.07	352.76	12.38	-31.69
CC1=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C(C)C=C1I	REAL300019187991	1	43	0.0	-43.23	344.95	11.96	-31.27
N#CC1=CC=C(Br)C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187992	0	37	-1.0	-46.75	329.36	8.88	-37.87
N#CC1=CC=C(Br)C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187992	1	38	0.0	-46.29	327.68	11.05	-35.24
N#CC1=CC=C(Br)C(CN2CC3(CC3)C[C@H]2CC(=O)[O-])=C1	REAL300019187992	1	37	-1.0	-46.75	329.36	8.88	-37.87
CC1CC2=CC(C[N@@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CC=C2O1	REAL300019187993	0	45	0.0	-47.01	349.41	10.73	-36.28
CC1CC2=CC(C[N@H+]3CC4(CC4)C[C@H]3CC(=O)[O-])=CC=C2O1	REAL300019187993	1	45	0.0	-45.82	339.90	10.27	-35.55
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CC=CC2=C1OC(=O)N2	REAL300019187994	0	40	0.0	-52.21	316.39	7.20	-45.01
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CC=CC2=C1OC(=O)N2	REAL300019187994	1	40	0.0	-47.52	317.91	7.45	-40.07
CSCC1=CC=C(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187995	0	44	0.0	-45.28	356.05	11.94	-33.34
CSCC1=CC=C(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])C=C1	REAL300019187995	1	44	0.0	-44.98	349.15	11.55	-33.43
O=C([O-])C[C@@H]1CC2(CC2)C[N@@H+]1CC1=CN(CC2CCC2)N=C1	REAL300019187996	0	47	0.0	-46.94	356.87	10.41	-36.53
O=C([O-])C[C@@H]1CC2(CC2)C[N@H+]1CC1=CN(CC2CCC2)N=C1	REAL300019187996	1	47	0.0	-48.03	363.53	10.79	-37.24
CN1N=C2CCOCC2=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187997	0	45	0.0	-46.84	341.40	7.52	-39.32
CN1N=C2CCOCC2=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187997	1	45	0.0	-31.97	331.22	7.14	-24.83
COC(=O)C(C)OC1=CC=CC=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187998	0	50	0.0	-40.20	384.07	11.57	-28.63
COC(=O)C(C)OC1=CC=CC=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187998	1	50	0.0	-46.89	386.93	11.28	-35.61
COC(=O)COC1=CC=CC=C1C[N@@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187999	0	47	0.0	-42.90	368.78	11.06	-31.84
COC(=O)COC1=CC=CC=C1C[N@H+]1CC2(CC2)C[C@H]1CC(=O)[O-]	REAL300019187999	1	47	0.0	-47.13	369.16	10.69	-36.44
CC1=CC=CC(C[N@@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1Br	REAL300019188000	0	40	0.0	-42.66	319.91	11.02	-31.64
CC1=CC=CC(C[N@H+]2CC3(CC3)C[C@H]2CC(=O)[O-])=C1Br	REAL300019188000	1	40	0.0	-40.53	319.21	10.83	-29.70
CS(=O)(=O)CC1(CN2C(=O)C[C@@H](C(=O)[O-])NC2=O)CCC1	REAL300019382951	0	38	-1.0	-60.60	300.12	1.85	-58.75
CS(=O)(=O)CC1(CN2C(=O)C[C@H](C(=O)[O-])NC2=O)CCC1	REAL300019382952	0	38	-1.0	-51.51	303.74	1.84	-49.67
CS(=O)(=O)CC1(CN2C(=O)C[C@H](CC(=O)[O-])NC2=O)CCC1	REAL300019382953	0	41	-1.0	-57.98	322.32	2.63	-55.35
CCS(=O)(=O)C1=CC(Cl)=CC(CN2C(=O)C[C@@H](C(=O)[O-])NC2=O)=C1	REAL300019382954	0	38	-1.0	-50.21	350.99	3.78	-46.43
CCS(=O)(=O)C1=CC(Cl)=CC(CN2C(=O)C[C@H](C(=O)[O-])NC2=O)=C1	REAL300019382955	0	38	-1.0	-41.46	351.74	3.81	-37.65
CCS(=O)(=O)C1=CC(Cl)=CC(CN2C(=O)C[C@H](CC(=O)[O-])NC2=O)=C1	REAL300019382956	0	41	-1.0	-51.38	371.64	4.63	-46.75
O=C([O-])[C@@H]1CC(=O)N(CC2=NC=CC(C(F)(F)F)=N2)C(=O)N1	REAL300019382957	0	30	-1.0	-50.19	285.00	3.26	-46.93
O=C([O-])[C@H]1CC(=O)N(CC2=NC=CC(C(F)(F)F)=N2)C(=O)N1	REAL300019382958	0	30	-1.0	-42.32	285.24	3.20	-39.12
O=C([O-])C[C@H]1CC(=O)N(CC2=NC=CC(C(F)(F)F)=N2)C(=O)N1	REAL300019382959	0	33	-1.0	-48.71	304.50	4.01	-44.70
O=C([O-])[C@@H]1CC(=O)N(CC2=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3O2)C(=O)N1	REAL300019382960	0	42	-1.0	-51.83	378.69	9.58	-42.25
O=C([O-])[C@H]1CC(=O)N(CC2=C(C3=CC=CC=C3)C3=CC(Cl)=CC=C3O2)C(=O)N1	REAL300019382961	0	42	-1.0	-40.12	372.38	9.42	-30.70
CC1(C)CCC(C)(CN2C(=O)C[C@H](CC(=O)[O-])NC2=O)CC1	REAL300019382962	0	47	-1.0	-43.14	332.49	6.70	-36.44
CC(C)(CN1C(=O)C[C@H](CC(=O)[O-])NC1=O)C1=CC=CN=C1	REAL300019382963	0	40	-1.0	-44.36	311.32	5.00	-39.36
O=C([O-])[C@@H]1CC(=O)N(CC2=NC3=C(COCC3)C(=O)N2)C(=O)N1	REAL300019382964	0	36	-1.0	-47.06	306.19	1.62	-45.44
O=C([O-])[C@@H]1CC(=O)N(CC2=NC3=C(COCC3)C(=O)[N-]2)C(=O)N1	REAL300019382964	1	35	-2.0	-104.38	300.66	0.44	-103.94
O=C([O-])[C@H]1CC(=O)N(CC2=NC3=C(COCC3)C(=O)N2)C(=O)N1	REAL300019382965	0	36	-1.0	-42.03	307.22	1.59	-40.44
O=C([O-])[C@H]1CC(=O)N(CC2=NC3=C(COCC3)C(=O)[N-]2)C(=O)N1	REAL300019382965	1	35	-2.0	-89.50	303.94	0.47	-89.03
O=C([O-])C[C@H]1CC(=O)N(CC2=NC3=C(COCC3)C(=O)N2)C(=O)N1	REAL300019382966	0	39	-1.0	-47.30	326.58	2.38	-44.92
O=C([O-])C[C@H]1CC(=O)N(CC2=NC3=C(COCC3)C(=O)[N-]2)C(=O)N1	REAL300019382966	1	38	-2.0	-98.47	323.11	1.27	-97.20
CO[C@H]1C[C@@H](CN2C(=O)C[C@@H](C(=O)[O-])NC2=O)N(C2=CC(C)=NC=N2)C1	REAL300019382967	0	46	-1.0	-47.91	365.29	4.87	-43.04
CO[C@H]1C[C@@H](CN2C(=O)C[C@H](C(=O)[O-])NC2=O)N(C2=CC(C)=NC=N2)C1	REAL300019382968	0	46	-1.0	-42.82	366.10	4.88	-37.94
CO[C@H]1C[C@@H](CN2C(=O)C[C@H](CC(=O)[O-])NC2=O)N(C2=CC(C)=NC=N2)C1	REAL300019382969	0	49	-1.0	-46.04	384.50	5.70	-40.34
CN1N=CC(I)=C1CN1C(=O)C[C@@H](C(=O)[O-])NC1=O	REAL300019382970	0	29	-1.0	-41.08	267.28	3.36	-37.72
CN1N=CC(I)=C1CN1C(=O)C[C@H](C(=O)[O-])NC1=O	REAL300019382971	0	29	-1.0	-37.10	268.06	3.40	-33.70
CN1N=CC(I)=C1CN1C(=O)C[C@H](CC(=O)[O-])NC1=O	REAL300019382972	0	32	-1.0	-41.81	288.53	4.20	-37.61
O=C([O-])C[C@H]1CC(=O)N(CC2=C3C=CNC3=CC=C2)C(=O)N1	REAL300019382973	0	36	-1.0	-48.88	301.68	6.15	-42.73
O=C([O-])[C@@H]1CC(=O)N(CC2=NOC3=CC(F)=CC=C32)C(=O)N1	REAL300019382974	0	31	-1.0	-43.49	279.86	4.30	-39.19
O=C([O-])[C@H]1CC(=O)N(CC2=NOC3=CC(F)=CC=C32)C(=O)N1	REAL300019382975	0	31	-1.0	-40.55	282.25	4.35	-36.20
O=C([O-])C[C@H]1CC(=O)N(CC2=NOC3=CC(F)=CC=C32)C(=O)N1	REAL300019382976	0	34	-1.0	-41.83	299.08	5.13	-36.70
O=C([O-])[C@@H]1CC(=O)N(CCC2=CNC3=C(F)C=C(Cl)C=C23)C(=O)N1	REAL300019382977	0	36	-1.0	-46.28	331.71	6.37	-39.91
O=C([O-])[C@H]1CC(=O)N(CCC2=CNC3=C(F)C=C(Cl)C=C23)C(=O)N1	REAL300019382978	0	36	-1.0	-38.54	332.78	6.32	-32.22
O=C([O-])C[C@H]1CC(=O)N(CCC2=CNC3=C(F)C=C(Cl)C=C23)C(=O)N1	REAL300019382979	0	39	-1.0	-43.70	351.30	7.11	-36.59
O=C([O-])C[C@H]1CC(=O)N(CCC2CCCC2(F)F)C(=O)N1	REAL300019382980	0	38	-1.0	-44.25	308.56	6.12	-38.13
O=C([O-])[C@@H]1CC(=O)N(CC(F)(F)C2=CC(F)=CC(F)=C2)C(=O)N1	REAL300019382981	0	32	-1.0	-48.50	296.32	5.78	-42.72
O=C([O-])[C@H]1CC(=O)N(CC(F)(F)C2=CC(F)=CC(F)=C2)C(=O)N1	REAL300019382982	0	32	-1.0	-37.55	296.48	5.73	-31.82
O=C([O-])C[C@H]1CC(=O)N(CC(F)(F)C2=CC(F)=CC(F)=C2)C(=O)N1	REAL300019382983	0	35	-1.0	-43.06	314.62	6.58	-36.48
O=C([O-])[C@@H]1CC(=O)N(CC2=CC=C(N3CCNC3=O)C=C2)C(=O)N1	REAL300019382984	0	39	-1.0	-55.82	325.87	3.68	-52.14
O=C([O-])[C@H]1CC(=O)N(CC2=CC=C(N3CCNC3=O)C=C2)C(=O)N1	REAL300019382985	0	39	-1.0	-47.32	326.14	3.62	-43.70
O=C([O-])C[C@H]1CC(=O)N(CC2=CC=C(N3CCNC3=O)C=C2)C(=O)N1	REAL300019382986	0	42	-1.0	-50.55	343.82	4.41	-46.14
CN1C=CN2C(CN3C(=O)C[C@@H](C(=O)[O-])NC3=O)=NN=C2C1=O	REAL300019382987	0	34	-1.0	-54.92	298.35	4.05	-50.87
CN1C=CN2C(CN3C(=O)C[C@H](C(=O)[O-])NC3=O)=NN=C2C1=O	REAL300019382988	0	34	-1.0	-50.07	297.74	4.05	-46.02
CN1C=CN2C(CN3C(=O)C[C@H](CC(=O)[O-])NC3=O)=NN=C2C1=O	REAL300019382989	0	37	-1.0	-51.65	315.89	4.84	-46.81
O=C([O-])[C@@H]1CC(=O)N(CCC2=CC(Cl)=CC(Br)=C2)C(=O)N1	REAL300019382990	0	32	-1.0	-42.65	314.60	6.86	-35.79
O=C([O-])[C@H]1CC(=O)N(CCC2=CC(Cl)=CC(Br)=C2)C(=O)N1	REAL300019382991	0	32	-1.0	-35.51	314.84	6.80	-28.71
O=C([O-])C[C@H]1CC(=O)N(CCC2=CC(Cl)=CC(Br)=C2)C(=O)N1	REAL300019382992	0	35	-1.0	-41.53	334.19	7.60	-33.93
CC1(CN2C(=O)C[C@@H](C(=O)[O-])NC2=O)OCCC2=CC=CC=C21	REAL300019382993	0	40	-1.0	-48.20	311.85	5.55	-42.65
CC1(CN2C(=O)C[C@H](C(=O)[O-])NC2=O)OCCC2=CC=CC=C21	REAL300019382994	0	40	-1.0	-40.94	312.47	6.46	-34.48
CC1(CN2C(=O)C[C@H](CC(=O)[O-])NC2=O)OCCC2=CC=CC=C21	REAL300019382995	0	43	-1.0	-46.31	330.98	7.25	-39.06
COC1=CC=C(CN2C(=O)C[C@@H](C(=O)[O-])NC2=O)C=C1C#N	REAL300019382996	0	34	-1.0	-46.21	301.55	4.65	-41.56
COC1=CC=C(CN2C(=O)C[C@H](C(=O)[O-])NC2=O)C=C1C#N	REAL300019382997	0	34	-1.0	-39.87	301.82	4.59	-35.28
COC1=CC=C(CN2C(=O)C[C@H](CC(=O)[O-])NC2=O)C=C1C#N	REAL300019382998	0	37	-1.0	-47.42	320.99	5.39	-42.03
CCSC1=CC=C(CN2C(=O)C[C@@H](C(=O)[O-])NC2=O)C=C1	REAL300019382999	0	36	-1.0	-46.24	315.00	6.82	-39.42
CCSC1=CC=C(CN2C(=O)C[C@H](C(=O)[O-])NC2=O)C=C1	REAL300019383000	0	36	-1.0	-37.25	315.31	6.76	-30.49